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 1su1_1_C DATA FIRST_RESID 2 DATA SEQUENCE MKLMFASDIH GSLPATERVL ELFAQSGAQW LVILGDVLNH GPRNALPEGY DATA SEQUENCE APAKVVERLN EVAHKVIAVR GNCDSEVDQM LLHFPITAPW QQVLLEKQRL DATA SEQUENCE FLTHGHLFGP ENLPALNQND VLVYGHTHLP VAEQRGEIFH FNPGSVSIPK DATA SEQUENCE GGNPASYGML DNDVLSVIAL NDQSIIAQVA IN 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.354 176.300 0.091 0.000 1.140 2 M CA 0.000 55.358 55.300 0.097 0.000 0.988 2 M CB 0.000 32.690 32.600 0.151 0.000 1.302 3 K N 4.026 124.484 120.400 0.096 0.000 2.545 3 K HA 0.701 5.021 4.320 0.000 0.000 0.252 3 K C -2.083 174.598 176.600 0.136 0.000 0.948 3 K CA -0.475 55.867 56.287 0.091 0.000 0.827 3 K CB 1.457 33.976 32.500 0.032 0.000 1.128 3 K HN 0.690 nan 8.250 nan 0.000 0.429 4 L N 4.329 125.650 121.223 0.163 0.000 2.346 4 L HA 0.583 4.923 4.340 0.000 0.000 0.274 4 L C -0.374 176.547 176.870 0.085 0.000 1.007 4 L CA -0.957 53.945 54.840 0.102 0.000 0.818 4 L CB 2.068 44.118 42.059 -0.015 0.000 1.284 4 L HN 0.605 nan 8.230 nan 0.000 0.424 5 M N 2.139 121.734 119.600 -0.008 0.000 2.436 5 M HA 0.570 5.050 4.480 0.000 0.000 0.331 5 M C -1.738 174.466 176.300 -0.160 0.000 1.135 5 M CA -0.356 55.019 55.300 0.125 0.000 0.987 5 M CB 1.746 34.496 32.600 0.250 0.000 1.687 5 M HN 0.302 nan 8.290 nan 0.000 0.445 6 F N 2.540 122.622 119.950 0.220 0.000 2.532 6 F HA 0.835 5.362 4.527 0.000 0.000 0.321 6 F C -0.077 175.796 175.800 0.122 0.000 1.089 6 F CA -0.683 57.414 58.000 0.161 0.000 0.926 6 F CB 2.106 41.250 39.000 0.240 0.000 1.168 6 F HN 0.614 nan 8.300 nan 0.000 0.459 7 A N 1.583 124.523 122.820 0.199 0.000 2.486 7 A HA 0.814 5.134 4.320 0.000 0.000 0.300 7 A C -1.059 176.568 177.584 0.071 0.000 1.048 7 A CA -0.598 51.505 52.037 0.109 0.000 0.696 7 A CB 2.032 21.045 19.000 0.021 0.000 1.278 7 A HN 0.668 nan 8.150 nan 0.000 0.405 8 S N 0.704 116.425 115.700 0.034 0.000 2.570 8 S HA 0.583 5.053 4.470 0.000 0.000 0.270 8 S C -1.517 173.062 174.600 -0.034 0.000 1.149 8 S CA -0.194 58.016 58.200 0.017 0.000 0.837 8 S CB 1.034 64.232 63.200 -0.005 0.000 1.124 8 S HN 0.962 nan 8.310 nan 0.000 0.465 9 D N 1.745 122.128 120.400 -0.029 0.000 2.803 9 D HA -0.141 4.499 4.640 0.000 0.000 0.233 9 D C 0.831 177.080 176.300 -0.084 0.000 1.182 9 D CA 0.854 54.767 54.000 -0.146 0.000 0.726 9 D CB -1.057 39.621 40.800 -0.203 0.000 0.987 9 D HN 0.566 nan 8.370 nan 0.000 0.412 10 I N -0.036 120.470 120.570 -0.106 0.000 2.480 10 I HA -0.152 4.018 4.170 0.000 0.000 0.251 10 I C 1.061 177.259 176.117 0.135 0.000 1.124 10 I CA 0.262 61.571 61.300 0.016 0.000 1.444 10 I CB -0.135 37.868 38.000 0.004 0.000 1.098 10 I HN 0.349 nan 8.210 nan 0.000 0.428 11 H N 0.706 119.848 119.070 0.121 0.000 2.655 11 H HA -0.180 4.376 4.556 0.000 0.000 0.313 11 H C 1.469 176.973 175.328 0.294 0.000 1.141 11 H CA 0.658 56.820 56.048 0.190 0.000 1.138 11 H CB -1.728 28.154 29.762 0.199 0.000 1.446 11 H HN 0.677 nan 8.280 nan 0.000 0.415 12 G N -0.546 108.394 108.800 0.233 0.000 2.184 12 G HA2 -0.352 3.608 3.960 0.000 0.000 0.264 12 G HA3 -0.352 3.608 3.960 0.000 0.000 0.264 12 G C 0.485 175.418 174.900 0.055 0.000 0.975 12 G CA 0.921 46.062 45.100 0.068 0.000 0.642 12 G HN 0.920 nan 8.290 nan 0.000 0.536 13 S N 0.319 116.120 115.700 0.168 0.000 2.429 13 S HA 0.392 4.862 4.470 0.000 0.000 0.292 13 S C 1.658 176.288 174.600 0.049 0.000 1.183 13 S CA 0.248 58.525 58.200 0.127 0.000 1.088 13 S CB 0.564 63.849 63.200 0.140 0.000 1.018 13 S HN 0.960 nan 8.310 nan 0.000 0.511 14 L N 7.895 129.129 121.223 0.018 0.000 2.046 14 L HA 0.175 4.515 4.340 0.000 0.000 0.208 14 L C -1.149 175.727 176.870 0.009 0.000 1.077 14 L CA 1.816 56.655 54.840 -0.002 0.000 0.747 14 L CB -1.158 40.892 42.059 -0.016 0.000 0.896 14 L HN 0.471 nan 8.230 nan 0.000 0.432 15 P HA -0.114 nan 4.420 nan 0.000 0.217 15 P C 1.529 178.838 177.300 0.015 0.000 1.150 15 P CA 1.886 64.997 63.100 0.018 0.000 0.832 15 P CB -0.149 31.567 31.700 0.027 0.000 0.787 16 A N -1.032 121.804 122.820 0.026 0.000 1.898 16 A HA -0.165 4.155 4.320 0.000 0.000 0.216 16 A C 2.234 179.818 177.584 -0.000 0.000 1.181 16 A CA 2.283 54.333 52.037 0.021 0.000 0.620 16 A CB -1.851 17.174 19.000 0.043 0.000 0.819 16 A HN 0.129 nan 8.150 nan 0.000 0.442 17 T N 0.171 114.726 114.554 0.001 0.000 2.674 17 T HA -0.155 4.195 4.350 0.000 0.000 0.265 17 T C 1.751 176.437 174.700 -0.023 0.000 1.039 17 T CA 1.726 63.817 62.100 -0.015 0.000 1.150 17 T CB -0.321 68.541 68.868 -0.010 0.000 0.864 17 T HN 0.657 nan 8.240 nan 0.000 0.427 18 E N 0.392 120.583 120.200 -0.014 0.000 2.153 18 E HA -0.157 4.193 4.350 0.000 0.000 0.194 18 E C 2.419 179.007 176.600 -0.021 0.000 0.988 18 E CA 0.793 57.185 56.400 -0.013 0.000 0.811 18 E CB -0.086 29.610 29.700 -0.007 0.000 0.746 18 E HN 0.129 nan 8.360 nan 0.000 0.466 19 R N 0.968 121.451 120.500 -0.028 0.000 2.090 19 R HA -0.062 4.278 4.340 0.000 0.000 0.228 19 R C 2.010 178.256 176.300 -0.089 0.000 1.110 19 R CA 0.837 56.910 56.100 -0.045 0.000 0.973 19 R CB -0.607 29.672 30.300 -0.035 0.000 0.869 19 R HN -0.003 nan 8.270 nan 0.000 0.440 20 V N 0.803 120.661 119.914 -0.093 0.000 2.261 20 V HA -0.205 3.915 4.120 0.000 0.000 0.246 20 V C 2.240 178.290 176.094 -0.073 0.000 1.047 20 V CA 1.881 64.099 62.300 -0.137 0.000 1.015 20 V CB -0.408 31.349 31.823 -0.109 0.000 0.642 20 V HN 0.305 nan 8.190 nan 0.000 0.446 21 L N -0.146 121.057 121.223 -0.032 0.000 2.265 21 L HA -0.191 4.149 4.340 0.000 0.000 0.215 21 L C 2.486 179.389 176.870 0.055 0.000 1.117 21 L CA 1.689 56.551 54.840 0.037 0.000 0.782 21 L CB -0.480 41.589 42.059 0.017 0.000 0.914 21 L HN 0.494 nan 8.230 nan 0.000 0.441 22 E N 0.737 120.937 120.200 -0.000 0.000 2.051 22 E HA -0.154 4.197 4.350 0.000 0.000 0.189 22 E C 2.366 178.950 176.600 -0.026 0.000 0.979 22 E CA 0.618 57.010 56.400 -0.014 0.000 0.803 22 E CB 0.077 29.762 29.700 -0.025 0.000 0.761 22 E HN 0.451 nan 8.360 nan 0.000 0.451 23 L N 0.395 121.583 121.223 -0.059 0.000 2.141 23 L HA -0.113 4.227 4.340 0.000 0.000 0.209 23 L C 2.427 179.290 176.870 -0.012 0.000 1.094 23 L CA 0.597 55.386 54.840 -0.085 0.000 0.763 23 L CB -0.388 41.510 42.059 -0.268 0.000 0.908 23 L HN 0.231 nan 8.230 nan 0.000 0.437 24 F N 1.140 121.008 119.950 -0.136 0.000 2.113 24 F HA -0.181 4.346 4.527 0.000 0.000 0.297 24 F C 2.447 178.193 175.800 -0.090 0.000 1.103 24 F CA 1.181 59.117 58.000 -0.107 0.000 1.248 24 F CB -0.421 38.508 39.000 -0.117 0.000 0.999 24 F HN -0.014 nan 8.300 nan 0.000 0.475 25 A N -0.138 122.582 122.820 -0.165 0.000 1.972 25 A HA -0.208 4.112 4.320 0.000 0.000 0.219 25 A C 2.082 179.543 177.584 -0.205 0.000 1.169 25 A CA 1.788 53.679 52.037 -0.243 0.000 0.635 25 A CB -0.725 18.215 19.000 -0.100 0.000 0.810 25 A HN 0.637 nan 8.150 nan 0.000 0.446 26 Q N -0.131 119.592 119.800 -0.129 0.000 2.331 26 Q HA -0.054 4.286 4.340 0.000 0.000 0.203 26 Q C 2.255 178.199 176.000 -0.094 0.000 0.944 26 Q CA 1.170 56.917 55.803 -0.093 0.000 0.892 26 Q CB -0.111 28.597 28.738 -0.050 0.000 0.983 26 Q HN 0.828 nan 8.270 nan 0.000 0.482 27 S N -0.422 115.214 115.700 -0.108 0.000 2.406 27 S HA 0.023 4.494 4.470 0.000 0.000 0.228 27 S C 1.750 176.274 174.600 -0.126 0.000 1.020 27 S CA 0.893 59.051 58.200 -0.070 0.000 0.965 27 S CB -0.112 63.086 63.200 -0.003 0.000 0.798 27 S HN 0.524 nan 8.310 nan 0.000 0.488 28 G N 1.178 109.832 108.800 -0.244 0.000 2.195 28 G HA2 -0.113 3.847 3.960 0.000 0.000 0.246 28 G HA3 -0.113 3.847 3.960 0.000 0.000 0.246 28 G C 0.374 175.094 174.900 -0.300 0.000 0.984 28 G CA 0.108 45.054 45.100 -0.256 0.000 0.633 28 G HN 1.424 nan 8.290 nan 0.000 0.525 29 A N -0.221 122.434 122.820 -0.275 0.000 2.586 29 A HA 0.438 4.759 4.320 0.000 0.000 0.231 29 A C 1.350 178.746 177.584 -0.314 0.000 1.055 29 A CA 1.883 53.820 52.037 -0.166 0.000 0.756 29 A CB 0.312 19.360 19.000 0.080 0.000 0.988 29 A HN 0.718 nan 8.150 nan 0.000 0.509 30 Q N 0.541 120.154 119.800 -0.311 0.000 2.163 30 Q HA 0.077 4.417 4.340 0.000 0.000 0.198 30 Q C -0.154 175.389 176.000 -0.762 0.000 0.954 30 Q CA 1.271 56.621 55.803 -0.755 0.000 0.851 30 Q CB 0.253 28.175 28.738 -1.361 0.000 0.928 30 Q HN 0.762 nan 8.270 nan 0.000 0.459 31 W N -0.472 120.921 121.300 0.154 0.000 2.962 31 W HA 0.488 5.148 4.660 0.000 0.000 0.341 31 W C -1.223 175.246 176.519 -0.084 0.000 1.155 31 W CA -1.252 56.127 57.345 0.056 0.000 1.165 31 W CB 0.880 30.296 29.460 -0.073 0.000 1.435 31 W HN -0.111 nan 8.180 nan 0.000 0.546 32 L N 2.396 123.509 121.223 -0.183 0.000 2.342 32 L HA 0.539 4.879 4.340 0.000 0.000 0.276 32 L C -1.026 175.633 176.870 -0.353 0.000 0.997 32 L CA -0.592 53.942 54.840 -0.510 0.000 0.838 32 L CB 1.133 42.558 42.059 -1.057 0.000 1.224 32 L HN 0.094 nan 8.230 nan 0.000 0.416 33 V N 6.998 126.704 119.914 -0.345 0.000 2.385 33 V HA 0.386 4.506 4.120 0.000 0.000 0.269 33 V C 0.330 176.359 176.094 -0.108 0.000 1.043 33 V CA -0.192 61.961 62.300 -0.245 0.000 0.906 33 V CB 1.059 32.676 31.823 -0.342 0.000 0.995 33 V HN 0.586 nan 8.190 nan 0.000 0.467 34 I N 6.180 126.704 120.570 -0.078 0.000 2.328 34 I HA 0.279 4.450 4.170 0.000 0.000 0.287 34 I C 0.670 176.840 176.117 0.089 0.000 1.012 34 I CA -0.358 60.941 61.300 -0.003 0.000 1.195 34 I CB 1.626 39.606 38.000 -0.034 0.000 1.350 34 I HN 0.535 nan 8.210 nan 0.000 0.464 35 L N 6.527 127.832 121.223 0.137 0.000 2.645 35 L HA 0.341 4.682 4.340 0.000 0.000 0.235 35 L C 0.963 178.041 176.870 0.347 0.000 1.150 35 L CA -0.072 54.894 54.840 0.209 0.000 0.911 35 L CB -1.027 41.139 42.059 0.178 0.000 1.077 35 L HN 0.916 nan 8.230 nan 0.000 0.438 36 G N -0.774 108.161 108.800 0.225 0.000 2.497 36 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 36 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 36 G C -0.826 174.069 174.900 -0.008 0.000 1.288 36 G CA -0.859 44.314 45.100 0.123 0.000 0.899 36 G HN 0.147 nan 8.290 nan 0.000 0.608 37 D N -1.300 118.967 120.400 -0.221 0.000 2.956 37 D HA -0.128 4.512 4.640 0.000 0.000 0.240 37 D C 1.394 177.528 176.300 -0.276 0.000 1.141 37 D CA 1.303 55.123 54.000 -0.299 0.000 0.820 37 D CB -1.170 39.402 40.800 -0.380 0.000 0.988 37 D HN 1.035 nan 8.370 nan 0.000 0.417 38 V N -0.254 119.584 119.914 -0.125 0.000 2.492 38 V HA -0.013 4.107 4.120 0.000 0.000 0.241 38 V C 2.278 178.363 176.094 -0.017 0.000 1.041 38 V CA 0.899 63.169 62.300 -0.050 0.000 1.057 38 V CB -0.039 31.790 31.823 0.009 0.000 0.711 38 V HN 0.393 nan 8.190 nan 0.000 0.468 39 L N -0.844 120.376 121.223 -0.005 0.000 2.445 39 L HA 0.274 4.614 4.340 0.000 0.000 0.207 39 L C 0.979 177.941 176.870 0.153 0.000 1.053 39 L CA 0.083 54.938 54.840 0.026 0.000 0.841 39 L CB -0.194 41.852 42.059 -0.021 0.000 1.074 39 L HN 0.276 nan 8.230 nan 0.000 0.479 40 N N 1.051 119.834 118.700 0.138 0.000 2.468 40 N HA -0.090 4.650 4.740 0.000 0.000 0.265 40 N C 1.290 176.972 175.510 0.287 0.000 1.199 40 N CA 0.225 53.380 53.050 0.176 0.000 0.928 40 N CB 0.532 39.036 38.487 0.028 0.000 1.059 40 N HN 0.255 nan 8.380 nan 0.000 0.467 41 H N 2.827 122.099 119.070 0.336 0.000 2.456 41 H HA 0.050 4.607 4.556 0.000 0.000 0.296 41 H C 0.514 175.870 175.328 0.048 0.000 1.079 41 H CA 0.767 56.905 56.048 0.149 0.000 1.322 41 H CB -0.264 29.298 29.762 -0.333 0.000 1.388 41 H HN 0.625 nan 8.280 nan 0.000 0.538 42 G N 1.720 110.216 108.800 -0.505 0.000 3.434 42 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 42 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 42 G C -2.122 172.613 174.900 -0.275 0.000 1.099 42 G CA -0.305 44.639 45.100 -0.260 0.000 0.931 42 G HN 0.139 nan 8.290 nan 0.000 0.520 43 P HA -0.187 nan 4.420 nan 0.000 0.218 43 P C 1.816 179.126 177.300 0.016 0.000 1.154 43 P CA 1.191 64.261 63.100 -0.050 0.000 0.872 43 P CB 0.182 31.858 31.700 -0.041 0.000 0.790 44 R N -0.376 120.117 120.500 -0.013 0.000 2.310 44 R HA 0.144 4.485 4.340 0.000 0.000 0.202 44 R C 0.662 176.951 176.300 -0.019 0.000 0.933 44 R CA 0.287 56.379 56.100 -0.014 0.000 1.054 44 R CB -1.019 29.264 30.300 -0.029 0.000 0.985 44 R HN 0.529 nan 8.270 nan 0.000 0.489 45 N N -1.608 117.093 118.700 0.003 0.000 2.647 45 N HA 0.364 5.104 4.740 0.000 0.000 0.266 45 N C -1.031 174.477 175.510 -0.003 0.000 1.373 45 N CA -0.704 52.336 53.050 -0.018 0.000 0.807 45 N CB 1.492 39.937 38.487 -0.069 0.000 1.513 45 N HN -0.209 nan 8.380 nan 0.000 0.505 46 A N 0.589 123.373 122.820 -0.059 0.000 2.406 46 A HA 0.318 4.638 4.320 0.000 0.000 0.243 46 A C 0.127 177.609 177.584 -0.170 0.000 1.082 46 A CA -0.311 51.656 52.037 -0.118 0.000 0.786 46 A CB -0.146 18.803 19.000 -0.085 0.000 1.029 46 A HN 0.510 nan 8.150 nan 0.000 0.495 47 L N 2.051 123.097 121.223 -0.294 0.000 2.453 47 L HA 0.272 4.612 4.340 0.000 0.000 0.272 47 L C -1.690 175.110 176.870 -0.116 0.000 1.182 47 L CA -0.478 54.141 54.840 -0.368 0.000 0.858 47 L CB -0.483 41.311 42.059 -0.442 0.000 1.120 47 L HN 0.494 nan 8.230 nan 0.000 0.474 48 P HA 0.153 nan 4.420 nan 0.000 0.277 48 P C -0.752 176.611 177.300 0.105 0.000 1.271 48 P CA -0.876 62.275 63.100 0.085 0.000 0.795 48 P CB 0.391 32.192 31.700 0.169 0.000 1.101 49 E N 0.554 120.805 120.200 0.086 0.000 2.465 49 E HA 0.126 4.476 4.350 0.000 0.000 0.260 49 E C 0.579 177.238 176.600 0.098 0.000 0.980 49 E CA 0.506 56.951 56.400 0.075 0.000 0.927 49 E CB -0.585 29.149 29.700 0.056 0.000 0.934 49 E HN 0.737 nan 8.360 nan 0.000 0.459 50 G N 4.055 112.907 108.800 0.087 0.000 2.341 50 G HA2 -0.345 3.615 3.960 0.000 0.000 0.292 50 G HA3 -0.345 3.615 3.960 0.000 0.000 0.292 50 G C -0.202 174.765 174.900 0.111 0.000 1.021 50 G CA 0.577 45.725 45.100 0.081 0.000 0.905 50 G HN 0.690 nan 8.290 nan 0.000 0.508 51 Y N -0.122 120.191 120.300 0.022 0.000 2.804 51 Y HA 0.275 4.825 4.550 0.000 0.000 0.338 51 Y C 0.592 176.509 175.900 0.027 0.000 1.252 51 Y CA 0.400 58.520 58.100 0.033 0.000 1.576 51 Y CB 0.222 38.696 38.460 0.023 0.000 1.223 51 Y HN 0.988 nan 8.280 nan 0.000 0.536 52 A N 8.164 130.733 122.820 -0.418 0.000 3.200 52 A HA 0.335 4.655 4.320 0.000 0.000 0.274 52 A C -2.130 175.251 177.584 -0.338 0.000 1.220 52 A CA -0.940 50.898 52.037 -0.332 0.000 0.904 52 A CB 0.254 19.177 19.000 -0.128 0.000 1.415 52 A HN 0.557 nan 8.150 nan 0.000 0.630 53 P HA -0.300 nan 4.420 nan 0.000 0.217 53 P C 1.913 179.117 177.300 -0.160 0.000 1.162 53 P CA 2.804 65.732 63.100 -0.288 0.000 0.901 53 P CB 0.315 31.860 31.700 -0.259 0.000 0.793 54 A N -0.921 121.819 122.820 -0.134 0.000 2.019 54 A HA -0.213 4.107 4.320 0.000 0.000 0.219 54 A C 2.069 179.605 177.584 -0.080 0.000 1.164 54 A CA 1.700 53.682 52.037 -0.090 0.000 0.644 54 A CB -0.891 18.069 19.000 -0.067 0.000 0.805 54 A HN 0.196 nan 8.150 nan 0.000 0.449 55 K N -0.803 119.547 120.400 -0.084 0.000 2.211 55 K HA 0.094 4.414 4.320 0.000 0.000 0.201 55 K C 1.758 178.324 176.600 -0.056 0.000 1.052 55 K CA 0.799 57.049 56.287 -0.061 0.000 0.973 55 K CB -0.041 32.427 32.500 -0.053 0.000 0.766 55 K HN 0.280 nan 8.250 nan 0.000 0.466 56 V N 1.131 121.003 119.914 -0.071 0.000 2.343 56 V HA -0.218 3.902 4.120 0.000 0.000 0.247 56 V C 2.211 178.283 176.094 -0.036 0.000 1.051 56 V CA 1.401 63.672 62.300 -0.049 0.000 1.036 56 V CB -0.219 31.570 31.823 -0.056 0.000 0.654 56 V HN 0.059 nan 8.190 nan 0.000 0.451 57 V N 0.022 119.900 119.914 -0.061 0.000 2.287 57 V HA -0.314 3.806 4.120 0.000 0.000 0.248 57 V C 2.419 178.466 176.094 -0.078 0.000 1.053 57 V CA 2.334 64.588 62.300 -0.077 0.000 1.027 57 V CB -0.625 31.131 31.823 -0.112 0.000 0.646 57 V HN 0.643 nan 8.190 nan 0.000 0.447 58 E N -0.717 119.443 120.200 -0.067 0.000 2.106 58 E HA -0.183 4.167 4.350 0.000 0.000 0.192 58 E C 2.531 179.121 176.600 -0.018 0.000 0.984 58 E CA 0.779 57.149 56.400 -0.051 0.000 0.806 58 E CB -0.136 29.543 29.700 -0.036 0.000 0.750 58 E HN 0.375 nan 8.360 nan 0.000 0.458 59 R N 0.702 121.195 120.500 -0.012 0.000 2.062 59 R HA -0.068 4.272 4.340 0.000 0.000 0.231 59 R C 2.475 178.786 176.300 0.018 0.000 1.136 59 R CA 0.970 57.072 56.100 0.003 0.000 0.948 59 R CB -0.961 29.336 30.300 -0.005 0.000 0.845 59 R HN 0.246 nan 8.270 nan 0.000 0.430 60 L N 0.736 121.977 121.223 0.030 0.000 2.046 60 L HA -0.163 4.177 4.340 0.000 0.000 0.208 60 L C 1.875 178.824 176.870 0.131 0.000 1.077 60 L CA 1.346 56.228 54.840 0.070 0.000 0.747 60 L CB -0.584 41.575 42.059 0.168 0.000 0.896 60 L HN 0.326 nan 8.230 nan 0.000 0.432 61 N N -0.311 118.458 118.700 0.116 0.000 2.513 61 N HA -0.189 4.551 4.740 0.000 0.000 0.187 61 N C 1.413 177.022 175.510 0.165 0.000 1.056 61 N CA 0.484 53.610 53.050 0.127 0.000 0.907 61 N CB 0.049 38.461 38.487 -0.125 0.000 0.954 61 N HN 0.442 nan 8.380 nan 0.000 0.445 62 E N 0.112 120.382 120.200 0.117 0.000 2.285 62 E HA -0.059 4.291 4.350 0.000 0.000 0.194 62 E C 1.028 177.742 176.600 0.189 0.000 0.997 62 E CA 0.605 57.087 56.400 0.138 0.000 0.845 62 E CB 0.452 30.204 29.700 0.087 0.000 0.782 62 E HN 0.251 nan 8.360 nan 0.000 0.491 63 V N -3.485 116.483 119.914 0.089 0.000 2.988 63 V HA 0.476 4.597 4.120 0.000 0.000 0.356 63 V C 1.359 177.344 176.094 -0.181 0.000 1.380 63 V CA 0.221 62.470 62.300 -0.085 0.000 1.184 63 V CB 0.350 32.110 31.823 -0.106 0.000 1.204 63 V HN 0.081 nan 8.190 nan 0.000 0.530 64 A N 1.783 124.660 122.820 0.095 0.000 1.948 64 A HA -0.232 4.088 4.320 0.000 0.000 0.220 64 A C 2.040 179.689 177.584 0.108 0.000 1.177 64 A CA 2.293 54.430 52.037 0.166 0.000 0.636 64 A CB -0.954 18.306 19.000 0.434 0.000 0.815 64 A HN 0.973 nan 8.150 nan 0.000 0.449 65 H N -0.941 118.180 119.070 0.085 0.000 2.567 65 H HA 0.123 4.679 4.556 0.000 0.000 0.276 65 H C 0.661 176.054 175.328 0.109 0.000 1.016 65 H CA 1.268 57.370 56.048 0.091 0.000 1.186 65 H CB -0.225 29.586 29.762 0.082 0.000 1.351 65 H HN 0.529 nan 8.280 nan 0.000 0.605 66 K N 0.860 121.107 120.400 -0.256 0.000 2.438 66 K HA 0.285 4.605 4.320 0.000 0.000 0.205 66 K C -0.408 176.153 176.600 -0.066 0.000 1.033 66 K CA -0.118 56.124 56.287 -0.075 0.000 1.089 66 K CB 1.839 34.238 32.500 -0.169 0.000 0.857 66 K HN -0.034 nan 8.250 nan 0.000 0.522 67 V N 2.304 122.091 119.914 -0.212 0.000 2.472 67 V HA 0.400 4.520 4.120 0.000 0.000 0.290 67 V C -0.160 175.798 176.094 -0.227 0.000 1.037 67 V CA -0.666 61.404 62.300 -0.383 0.000 0.908 67 V CB 1.673 32.927 31.823 -0.948 0.000 0.985 67 V HN 0.121 nan 8.190 nan 0.000 0.454 68 I N 3.944 124.394 120.570 -0.199 0.000 2.436 68 I HA 0.810 4.980 4.170 0.000 0.000 0.289 68 I C 0.025 176.095 176.117 -0.078 0.000 1.010 68 I CA -0.324 60.906 61.300 -0.117 0.000 1.098 68 I CB 1.808 39.723 38.000 -0.141 0.000 1.266 68 I HN 0.736 nan 8.210 nan 0.000 0.434 69 A N 5.597 128.424 122.820 0.012 0.000 2.587 69 A HA 0.905 5.225 4.320 0.000 0.000 0.293 69 A C -1.087 176.541 177.584 0.073 0.000 1.087 69 A CA -0.628 51.452 52.037 0.072 0.000 0.692 69 A CB 2.011 21.122 19.000 0.186 0.000 1.291 69 A HN 0.535 nan 8.150 nan 0.000 0.407 70 V N -1.463 118.508 119.914 0.094 0.000 3.001 70 V HA 0.741 4.861 4.120 0.000 0.000 0.314 70 V C 0.101 176.260 176.094 0.109 0.000 1.099 70 V CA -1.125 61.227 62.300 0.088 0.000 0.989 70 V CB 1.612 33.504 31.823 0.114 0.000 1.040 70 V HN 1.040 nan 8.190 nan 0.000 0.434 71 R N 1.482 122.037 120.500 0.091 0.000 2.370 71 R HA 0.456 4.796 4.340 0.000 0.000 0.309 71 R C 0.474 176.815 176.300 0.067 0.000 1.059 71 R CA 0.526 56.666 56.100 0.066 0.000 0.981 71 R CB 0.300 30.637 30.300 0.063 0.000 0.972 71 R HN 1.197 nan 8.270 nan 0.000 0.437 72 G N 2.282 110.986 108.800 -0.160 0.000 2.537 72 G HA2 -0.056 3.904 3.960 0.000 0.000 0.273 72 G HA3 -0.056 3.904 3.960 0.000 0.000 0.273 72 G C 0.796 175.356 174.900 -0.567 0.000 1.189 72 G CA -0.687 43.993 45.100 -0.700 0.000 0.881 72 G HN 0.872 nan 8.290 nan 0.000 0.535 73 N N -0.682 117.446 118.700 -0.952 0.000 2.381 73 N HA -0.119 4.621 4.740 0.000 0.000 0.182 73 N C 1.436 176.765 175.510 -0.303 0.000 1.025 73 N CA 1.106 53.687 53.050 -0.782 0.000 0.888 73 N CB -0.405 37.545 38.487 -0.895 0.000 0.965 73 N HN 0.255 nan 8.380 nan 0.000 0.438 74 C N 0.412 119.569 119.300 -0.238 0.000 2.696 74 C HA 0.237 4.697 4.460 0.000 0.000 0.264 74 C C 0.263 175.195 174.990 -0.098 0.000 1.288 74 C CA -0.856 58.100 59.018 -0.104 0.000 1.717 74 C CB -0.852 26.886 27.740 -0.003 0.000 1.893 74 C HN 0.285 nan 8.230 nan 0.000 0.577 75 D N 1.876 122.197 120.400 -0.131 0.000 2.302 75 D HA 0.384 5.025 4.640 0.000 0.000 0.248 75 D C 0.197 176.460 176.300 -0.062 0.000 1.094 75 D CA 0.675 54.621 54.000 -0.090 0.000 0.897 75 D CB 1.469 42.212 40.800 -0.094 0.000 1.200 75 D HN 0.454 nan 8.370 nan 0.000 0.429 76 S N 0.018 115.688 115.700 -0.050 0.000 2.697 76 S HA 0.300 4.770 4.470 0.000 0.000 0.289 76 S C 0.842 175.419 174.600 -0.038 0.000 1.149 76 S CA -0.762 57.416 58.200 -0.036 0.000 0.850 76 S CB 1.949 65.133 63.200 -0.027 0.000 1.151 76 S HN 0.346 nan 8.310 nan 0.000 0.491 77 E N 0.073 120.255 120.200 -0.029 0.000 2.097 77 E HA -0.160 4.190 4.350 0.000 0.000 0.196 77 E C 1.916 178.494 176.600 -0.036 0.000 1.000 77 E CA 1.498 57.880 56.400 -0.031 0.000 0.804 77 E CB -0.334 29.353 29.700 -0.021 0.000 0.740 77 E HN 0.450 nan 8.360 nan 0.000 0.454 78 V N 1.746 121.641 119.914 -0.030 0.000 2.392 78 V HA -0.255 3.865 4.120 0.000 0.000 0.249 78 V C 1.385 177.450 176.094 -0.049 0.000 1.059 78 V CA 2.139 64.421 62.300 -0.031 0.000 1.051 78 V CB -0.259 31.552 31.823 -0.020 0.000 0.658 78 V HN 0.223 nan 8.190 nan 0.000 0.455 79 D N -0.588 119.778 120.400 -0.057 0.000 2.117 79 D HA -0.196 4.444 4.640 0.000 0.000 0.197 79 D C 2.111 178.338 176.300 -0.123 0.000 0.987 79 D CA 1.711 55.660 54.000 -0.085 0.000 0.829 79 D CB -0.259 40.493 40.800 -0.080 0.000 0.961 79 D HN 0.544 nan 8.370 nan 0.000 0.460 80 Q N 0.372 120.107 119.800 -0.108 0.000 2.124 80 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 80 Q C 2.010 177.949 176.000 -0.101 0.000 0.977 80 Q CA 1.006 56.732 55.803 -0.127 0.000 0.850 80 Q CB -0.401 28.284 28.738 -0.089 0.000 0.901 80 Q HN 0.252 nan 8.270 nan 0.000 0.429 81 M N -0.994 118.566 119.600 -0.067 0.000 2.279 81 M HA -0.155 4.325 4.480 0.000 0.000 0.264 81 M C 0.610 176.892 176.300 -0.030 0.000 1.062 81 M CA 1.138 56.415 55.300 -0.038 0.000 1.099 81 M CB 0.136 32.720 32.600 -0.028 0.000 1.394 81 M HN 0.333 nan 8.290 nan 0.000 0.426 82 L N -0.197 120.981 121.223 -0.074 0.000 2.221 82 L HA 0.176 4.516 4.340 0.000 0.000 0.202 82 L C 0.585 177.341 176.870 -0.190 0.000 1.074 82 L CA 0.751 55.529 54.840 -0.103 0.000 0.795 82 L CB -0.408 41.583 42.059 -0.112 0.000 0.960 82 L HN 0.167 nan 8.230 nan 0.000 0.458 83 L N -0.092 120.976 121.223 -0.259 0.000 2.360 83 L HA 0.062 4.402 4.340 0.000 0.000 0.276 83 L C 0.972 177.658 176.870 -0.306 0.000 1.121 83 L CA 0.101 54.661 54.840 -0.467 0.000 0.845 83 L CB 0.458 42.023 42.059 -0.822 0.000 1.143 83 L HN 0.274 nan 8.230 nan 0.000 0.452 84 H N 3.403 122.332 119.070 -0.235 0.000 2.556 84 H HA 0.064 4.620 4.556 0.000 0.000 0.273 84 H C -0.474 174.889 175.328 0.059 0.000 1.030 84 H CA -0.223 55.797 56.048 -0.048 0.000 1.156 84 H CB -0.185 29.617 29.762 0.066 0.000 1.326 84 H HN 0.438 nan 8.280 nan 0.000 0.609 85 F N -1.537 118.476 119.950 0.106 0.000 2.593 85 F HA 0.550 5.077 4.527 0.000 0.000 0.320 85 F C -3.056 172.757 175.800 0.021 0.000 1.060 85 F CA -4.211 53.821 58.000 0.053 0.000 0.940 85 F CB 0.539 39.558 39.000 0.032 0.000 1.268 85 F HN -0.313 nan 8.300 nan 0.000 0.475 86 P HA 0.255 nan 4.420 nan 0.000 0.275 86 P C 0.494 177.852 177.300 0.097 0.000 1.276 86 P CA -0.010 63.132 63.100 0.069 0.000 0.782 86 P CB 0.530 32.258 31.700 0.047 0.000 0.851 87 I N 0.460 121.035 120.570 0.009 0.000 4.288 87 I HA 0.061 4.231 4.170 0.000 0.000 0.331 87 I C 1.331 177.446 176.117 -0.003 0.000 1.322 87 I CA 0.024 61.342 61.300 0.029 0.000 1.149 87 I CB -0.378 37.610 38.000 -0.020 0.000 1.112 87 I HN 0.114 nan 8.210 nan 0.000 0.403 88 T N 0.241 114.778 114.554 -0.028 0.000 3.007 88 T HA 0.200 4.551 4.350 0.000 0.000 0.270 88 T C 1.092 175.765 174.700 -0.044 0.000 1.107 88 T CA 0.508 62.589 62.100 -0.032 0.000 1.118 88 T CB -0.613 68.231 68.868 -0.040 0.000 0.889 88 T HN 0.421 nan 8.240 nan 0.000 0.506 89 A N 3.512 126.288 122.820 -0.073 0.000 2.454 89 A HA 0.443 4.763 4.320 0.000 0.000 0.260 89 A C -0.497 177.030 177.584 -0.094 0.000 1.106 89 A CA -1.508 50.439 52.037 -0.150 0.000 0.780 89 A CB 0.481 19.342 19.000 -0.231 0.000 1.044 89 A HN 0.247 nan 8.150 nan 0.000 0.498 90 P HA -0.025 nan 4.420 nan 0.000 0.223 90 P C -0.014 177.418 177.300 0.220 0.000 1.151 90 P CA 1.172 64.337 63.100 0.108 0.000 0.787 90 P CB 0.013 31.834 31.700 0.202 0.000 0.788 91 W N -1.305 119.974 121.300 -0.035 0.000 3.153 91 W HA 0.659 5.319 4.660 0.000 0.000 0.316 91 W C -2.036 174.323 176.519 -0.266 0.000 1.255 91 W CA -0.857 56.357 57.345 -0.218 0.000 1.192 91 W CB 0.852 30.091 29.460 -0.368 0.000 1.400 91 W HN -0.238 nan 8.180 nan 0.000 0.568 92 Q N 1.494 121.246 119.800 -0.080 0.000 2.352 92 Q HA 0.234 4.574 4.340 0.000 0.000 0.270 92 Q C -1.485 174.483 176.000 -0.053 0.000 1.006 92 Q CA -0.357 55.371 55.803 -0.124 0.000 0.880 92 Q CB 3.137 31.783 28.738 -0.153 0.000 1.392 92 Q HN 0.577 nan 8.270 nan 0.000 0.401 93 Q N 1.188 121.022 119.800 0.056 0.000 2.222 93 Q HA 0.617 4.957 4.340 0.000 0.000 0.252 93 Q C -1.164 174.851 176.000 0.025 0.000 0.926 93 Q CA -0.629 55.220 55.803 0.076 0.000 0.899 93 Q CB 2.265 31.115 28.738 0.186 0.000 1.250 93 Q HN 0.389 nan 8.270 nan 0.000 0.441 94 V N 3.410 123.343 119.914 0.032 0.000 2.407 94 V HA 0.233 4.353 4.120 0.000 0.000 0.291 94 V C -0.930 175.168 176.094 0.006 0.000 1.018 94 V CA -0.757 61.533 62.300 -0.016 0.000 0.842 94 V CB 1.378 33.184 31.823 -0.029 0.000 0.996 94 V HN 0.574 nan 8.190 nan 0.000 0.426 95 L N 6.222 127.434 121.223 -0.017 0.000 2.313 95 L HA 0.449 4.789 4.340 0.000 0.000 0.282 95 L C -0.146 176.716 176.870 -0.014 0.000 1.092 95 L CA 0.421 55.261 54.840 -0.001 0.000 0.831 95 L CB 0.889 42.947 42.059 -0.002 0.000 1.159 95 L HN 0.383 nan 8.230 nan 0.000 0.442 96 L N 2.199 123.429 121.223 0.013 0.000 2.304 96 L HA 0.369 4.709 4.340 0.000 0.000 0.268 96 L C 1.494 178.379 176.870 0.025 0.000 1.010 96 L CA -0.186 54.664 54.840 0.017 0.000 0.813 96 L CB 1.086 43.166 42.059 0.035 0.000 1.315 96 L HN 0.671 nan 8.230 nan 0.000 0.445 97 E N 0.462 120.680 120.200 0.028 0.000 2.033 97 E HA -0.231 4.119 4.350 0.000 0.000 0.199 97 E C 0.951 177.569 176.600 0.030 0.000 1.011 97 E CA 2.078 58.495 56.400 0.029 0.000 0.815 97 E CB 0.258 29.976 29.700 0.031 0.000 0.755 97 E HN 0.486 nan 8.360 nan 0.000 0.451 98 K N -0.366 120.055 120.400 0.034 0.000 2.379 98 K HA 0.021 4.341 4.320 0.000 0.000 0.194 98 K C 0.738 177.367 176.600 0.048 0.000 1.031 98 K CA 0.139 56.449 56.287 0.038 0.000 1.037 98 K CB 0.495 33.017 32.500 0.037 0.000 0.824 98 K HN 0.199 nan 8.250 nan 0.000 0.516 99 Q N -0.238 119.593 119.800 0.052 0.000 2.841 99 Q HA 0.287 4.627 4.340 0.000 0.000 0.309 99 Q C -1.486 174.556 176.000 0.069 0.000 0.868 99 Q CA -0.915 54.928 55.803 0.066 0.000 0.760 99 Q CB 1.082 29.874 28.738 0.091 0.000 1.454 99 Q HN -0.097 nan 8.270 nan 0.000 0.449 100 R N 0.010 120.561 120.500 0.086 0.000 2.540 100 R HA 0.674 5.014 4.340 0.000 0.000 0.287 100 R C -0.830 175.552 176.300 0.136 0.000 0.980 100 R CA -0.871 55.290 56.100 0.101 0.000 0.966 100 R CB 1.013 31.378 30.300 0.107 0.000 1.106 100 R HN 0.412 nan 8.270 nan 0.000 0.480 101 L N 3.164 124.474 121.223 0.144 0.000 2.325 101 L HA 0.350 4.690 4.340 0.000 0.000 0.281 101 L C -1.057 175.944 176.870 0.218 0.000 1.004 101 L CA -0.282 54.669 54.840 0.184 0.000 0.823 101 L CB 1.170 43.333 42.059 0.173 0.000 1.236 101 L HN 0.466 nan 8.230 nan 0.000 0.415 102 F N 5.337 125.353 119.950 0.110 0.000 2.313 102 F HA 0.509 5.036 4.527 0.000 0.000 0.369 102 F C -0.576 175.316 175.800 0.153 0.000 1.109 102 F CA -0.527 57.530 58.000 0.096 0.000 1.132 102 F CB 0.446 39.448 39.000 0.003 0.000 1.291 102 F HN 0.235 nan 8.300 nan 0.000 0.496 103 L N 5.819 126.957 121.223 -0.141 0.000 2.276 103 L HA 0.570 4.910 4.340 0.000 0.000 0.286 103 L C 0.194 177.036 176.870 -0.047 0.000 1.061 103 L CA -0.332 54.514 54.840 0.010 0.000 0.807 103 L CB 1.435 43.529 42.059 0.058 0.000 1.177 103 L HN 0.570 nan 8.230 nan 0.000 0.429 104 T N -0.874 113.778 114.554 0.164 0.000 2.840 104 T HA 0.185 4.535 4.350 0.000 0.000 0.317 104 T C 0.329 175.230 174.700 0.334 0.000 1.401 104 T CA -0.415 61.842 62.100 0.263 0.000 1.028 104 T CB 1.278 70.372 68.868 0.378 0.000 1.317 104 T HN 0.705 nan 8.240 nan 0.000 0.495 105 H N 1.996 121.235 119.070 0.282 0.000 2.321 105 H HA 0.217 4.773 4.556 0.000 0.000 0.300 105 H C 1.712 177.266 175.328 0.376 0.000 1.087 105 H CA 3.380 59.615 56.048 0.311 0.000 1.319 105 H CB -0.023 29.948 29.762 0.348 0.000 1.379 105 H HN 0.923 nan 8.280 nan 0.000 0.501 106 G N -1.732 107.248 108.800 0.301 0.000 2.738 106 G HA2 -0.218 3.742 3.960 0.000 0.000 0.195 106 G HA3 -0.218 3.742 3.960 0.000 0.000 0.195 106 G C 1.126 176.104 174.900 0.129 0.000 1.001 106 G CA 0.316 45.555 45.100 0.232 0.000 0.759 106 G HN 0.650 nan 8.290 nan 0.000 0.494 107 H N 0.663 119.650 119.070 -0.139 0.000 2.497 107 H HA 0.372 4.928 4.556 0.000 0.000 0.282 107 H C 2.218 177.477 175.328 -0.115 0.000 1.003 107 H CA 1.145 57.066 56.048 -0.212 0.000 1.307 107 H CB -0.187 29.360 29.762 -0.358 0.000 1.437 107 H HN 0.415 nan 8.280 nan 0.000 0.544 108 L N -1.047 119.865 121.223 -0.519 0.000 2.362 108 L HA 0.254 4.594 4.340 0.000 0.000 0.204 108 L C -0.059 176.365 176.870 -0.743 0.000 1.060 108 L CA 0.227 54.712 54.840 -0.592 0.000 0.827 108 L CB 0.244 41.949 42.059 -0.589 0.000 1.027 108 L HN -0.043 nan 8.230 nan 0.000 0.474 109 F N -0.627 119.285 119.950 -0.063 0.000 2.576 109 F HA 0.724 5.251 4.527 0.000 0.000 0.313 109 F C 0.497 176.256 175.800 -0.067 0.000 1.078 109 F CA -0.689 57.289 58.000 -0.037 0.000 0.921 109 F CB 1.978 41.024 39.000 0.077 0.000 1.232 109 F HN -0.084 nan 8.300 nan 0.000 0.459 110 G N 1.712 110.513 108.800 0.003 0.000 2.336 110 G HA2 0.236 4.196 3.960 0.000 0.000 0.286 110 G HA3 0.236 4.196 3.960 0.000 0.000 0.286 110 G C -2.752 171.954 174.900 -0.324 0.000 1.269 110 G CA -0.703 44.225 45.100 -0.287 0.000 0.873 110 G HN 0.251 nan 8.290 nan 0.000 0.494 111 P HA -0.042 nan 4.420 nan 0.000 0.217 111 P C 1.212 178.472 177.300 -0.067 0.000 1.148 111 P CA 1.610 64.599 63.100 -0.186 0.000 0.834 111 P CB 0.230 31.863 31.700 -0.111 0.000 0.783 112 E N -2.049 118.102 120.200 -0.082 0.000 2.447 112 E HA 0.056 4.406 4.350 0.000 0.000 0.195 112 E C 0.615 177.183 176.600 -0.053 0.000 1.028 112 E CA 0.309 56.682 56.400 -0.046 0.000 0.876 112 E CB -0.257 29.424 29.700 -0.032 0.000 0.885 112 E HN 0.228 nan 8.360 nan 0.000 0.500 113 N N 0.575 119.236 118.700 -0.066 0.000 2.726 113 N HA 0.153 4.893 4.740 0.000 0.000 0.253 113 N C -1.038 174.475 175.510 0.006 0.000 1.530 113 N CA -0.119 52.903 53.050 -0.047 0.000 0.772 113 N CB 0.357 38.776 38.487 -0.112 0.000 1.220 113 N HN -0.037 nan 8.380 nan 0.000 0.508 114 L N 2.004 123.199 121.223 -0.047 0.000 2.456 114 L HA 0.362 4.702 4.340 0.000 0.000 0.272 114 L C -1.844 174.915 176.870 -0.186 0.000 1.189 114 L CA -1.243 53.527 54.840 -0.116 0.000 0.846 114 L CB 0.002 42.002 42.059 -0.100 0.000 1.111 114 L HN 0.285 nan 8.230 nan 0.000 0.475 115 P HA 0.330 nan 4.420 nan 0.000 0.282 115 P C -1.074 175.947 177.300 -0.465 0.000 1.259 115 P CA -0.672 62.035 63.100 -0.654 0.000 0.826 115 P CB 1.084 31.873 31.700 -1.518 0.000 1.064 116 A N 2.349 124.944 122.820 -0.374 0.000 2.451 116 A HA 0.508 4.828 4.320 0.000 0.000 0.266 116 A C -0.305 177.138 177.584 -0.234 0.000 1.119 116 A CA 0.216 52.110 52.037 -0.238 0.000 0.786 116 A CB -0.843 18.054 19.000 -0.172 0.000 1.061 116 A HN 0.500 nan 8.150 nan 0.000 0.503 117 L N 2.069 123.191 121.223 -0.169 0.000 2.322 117 L HA 0.462 4.802 4.340 0.000 0.000 0.252 117 L C -0.313 176.518 176.870 -0.065 0.000 1.055 117 L CA -1.261 53.511 54.840 -0.114 0.000 0.849 117 L CB 1.687 43.678 42.059 -0.113 0.000 1.446 117 L HN 0.589 nan 8.230 nan 0.000 0.416 118 N N 0.507 119.189 118.700 -0.030 0.000 2.495 118 N HA 0.169 4.909 4.740 0.000 0.000 0.280 118 N C -0.721 174.776 175.510 -0.021 0.000 1.168 118 N CA -0.511 52.527 53.050 -0.020 0.000 0.978 118 N CB 1.268 39.755 38.487 -0.000 0.000 1.191 118 N HN 0.508 nan 8.380 nan 0.000 0.497 119 Q N 0.742 120.523 119.800 -0.031 0.000 2.283 119 Q HA -0.097 4.243 4.340 0.000 0.000 0.301 119 Q C -0.465 175.520 176.000 -0.025 0.000 1.063 119 Q CA 0.527 56.299 55.803 -0.051 0.000 0.952 119 Q CB 0.027 28.736 28.738 -0.048 0.000 1.166 119 Q HN 0.552 nan 8.270 nan 0.000 0.381 120 N N 1.560 120.218 118.700 -0.070 0.000 2.948 120 N HA -0.167 4.573 4.740 0.000 0.000 0.239 120 N C -1.490 174.141 175.510 0.203 0.000 0.954 120 N CA 1.336 54.413 53.050 0.045 0.000 0.941 120 N CB -0.730 37.838 38.487 0.135 0.000 1.101 120 N HN 0.647 nan 8.380 nan 0.000 0.579 121 D N -0.442 120.030 120.400 0.120 0.000 2.398 121 D HA 0.413 5.053 4.640 0.000 0.000 0.247 121 D C 0.237 176.677 176.300 0.233 0.000 1.227 121 D CA 0.033 54.124 54.000 0.152 0.000 0.980 121 D CB 0.968 41.822 40.800 0.090 0.000 1.106 121 D HN -0.105 nan 8.370 nan 0.000 0.493 122 V N 1.746 121.796 119.914 0.227 0.000 2.487 122 V HA 0.211 4.331 4.120 0.000 0.000 0.298 122 V C -0.356 175.893 176.094 0.257 0.000 1.028 122 V CA -0.910 61.549 62.300 0.266 0.000 0.860 122 V CB 1.703 33.643 31.823 0.195 0.000 0.991 122 V HN 0.282 nan 8.190 nan 0.000 0.427 123 L N 7.090 128.467 121.223 0.256 0.000 2.278 123 L HA 0.555 4.895 4.340 0.000 0.000 0.287 123 L C -0.359 176.704 176.870 0.321 0.000 1.072 123 L CA 0.408 55.385 54.840 0.228 0.000 0.819 123 L CB 1.123 43.166 42.059 -0.027 0.000 1.176 123 L HN 0.472 nan 8.230 nan 0.000 0.435 124 V N 7.384 127.513 119.914 0.358 0.000 2.384 124 V HA 0.537 4.657 4.120 0.000 0.000 0.287 124 V C -0.571 175.733 176.094 0.349 0.000 1.020 124 V CA -0.490 62.000 62.300 0.318 0.000 0.850 124 V CB 0.639 32.644 31.823 0.304 0.000 0.987 124 V HN 0.774 nan 8.190 nan 0.000 0.436 125 Y N 2.692 123.029 120.300 0.062 0.000 2.670 125 Y HA 0.973 5.524 4.550 0.000 0.000 0.334 125 Y C 0.139 176.019 175.900 -0.034 0.000 1.185 125 Y CA -0.489 57.637 58.100 0.043 0.000 1.053 125 Y CB 1.368 39.861 38.460 0.055 0.000 1.298 125 Y HN 0.635 nan 8.280 nan 0.000 0.459 126 G N -0.601 108.136 108.800 -0.105 0.000 3.359 126 G HA2 0.373 4.333 3.960 0.000 0.000 0.187 126 G HA3 0.373 4.333 3.960 0.000 0.000 0.187 126 G C -0.281 174.598 174.900 -0.034 0.000 1.294 126 G CA 0.452 45.424 45.100 -0.213 0.000 0.769 126 G HN 1.334 nan 8.290 nan 0.000 0.733 127 H N -1.255 117.647 119.070 -0.280 0.000 4.976 127 H HA -0.330 4.226 4.556 0.000 0.000 0.083 127 H C 1.964 177.459 175.328 0.277 0.000 0.569 127 H CA 4.013 60.062 56.048 0.001 0.000 1.128 127 H CB -1.493 28.228 29.762 -0.069 0.000 0.529 127 H HN 0.755 nan 8.280 nan 0.000 0.693 128 T N -3.126 111.524 114.554 0.159 0.000 3.067 128 T HA 0.006 4.356 4.350 0.000 0.000 0.261 128 T C 0.951 175.745 174.700 0.157 0.000 1.110 128 T CA 1.128 63.268 62.100 0.066 0.000 1.113 128 T CB -0.323 68.627 68.868 0.135 0.000 0.917 128 T HN 0.850 nan 8.240 nan 0.000 0.499 129 H N 0.287 119.333 119.070 -0.041 0.000 3.080 129 H HA -0.105 4.452 4.556 0.000 0.000 0.254 129 H C -0.693 174.610 175.328 -0.041 0.000 1.179 129 H CA 0.335 56.367 56.048 -0.026 0.000 1.144 129 H CB -1.995 27.763 29.762 -0.006 0.000 1.261 129 H HN 0.422 nan 8.280 nan 0.000 0.333 130 L N 1.790 123.044 121.223 0.051 0.000 2.313 130 L HA 0.417 4.757 4.340 0.000 0.000 0.283 130 L C -2.180 174.647 176.870 -0.071 0.000 1.013 130 L CA -1.921 52.922 54.840 0.006 0.000 0.816 130 L CB 1.497 43.575 42.059 0.032 0.000 1.236 130 L HN -0.198 nan 8.230 nan 0.000 0.419 131 P HA 0.226 nan 4.420 nan 0.000 0.271 131 P C -1.058 176.175 177.300 -0.111 0.000 1.216 131 P CA -0.221 62.794 63.100 -0.141 0.000 0.776 131 P CB 1.191 32.830 31.700 -0.103 0.000 0.881 132 V N 1.585 121.396 119.914 -0.171 0.000 2.891 132 V HA 0.714 4.834 4.120 0.000 0.000 0.304 132 V C -0.573 175.528 176.094 0.011 0.000 1.171 132 V CA -0.714 61.558 62.300 -0.048 0.000 0.943 132 V CB 2.036 33.872 31.823 0.021 0.000 1.037 132 V HN 0.636 nan 8.190 nan 0.000 0.427 133 A N 4.355 127.250 122.820 0.125 0.000 2.969 133 A HA 0.774 5.094 4.320 0.000 0.000 0.303 133 A C -0.575 177.110 177.584 0.168 0.000 1.198 133 A CA -0.208 51.966 52.037 0.229 0.000 0.819 133 A CB 0.630 19.752 19.000 0.204 0.000 1.385 133 A HN 1.007 nan 8.150 nan 0.000 0.479 134 E N 0.391 120.725 120.200 0.223 0.000 2.447 134 E HA 0.445 4.795 4.350 0.000 0.000 0.279 134 E C -0.996 175.792 176.600 0.314 0.000 1.053 134 E CA -0.932 55.594 56.400 0.210 0.000 0.840 134 E CB 0.810 30.584 29.700 0.122 0.000 1.409 134 E HN 0.346 nan 8.360 nan 0.000 0.461 135 Q N 1.082 121.028 119.800 0.244 0.000 2.278 135 Q HA 0.387 4.727 4.340 0.000 0.000 0.257 135 Q C -1.083 174.854 176.000 -0.105 0.000 0.928 135 Q CA -0.717 55.130 55.803 0.073 0.000 0.932 135 Q CB 1.062 29.792 28.738 -0.013 0.000 1.221 135 Q HN 0.387 nan 8.270 nan 0.000 0.434 136 R N 2.894 123.253 120.500 -0.234 0.000 2.407 136 R HA 0.442 4.782 4.340 0.000 0.000 0.298 136 R C -0.054 176.102 176.300 -0.241 0.000 1.166 136 R CA 0.917 56.824 56.100 -0.321 0.000 1.006 136 R CB 0.891 30.722 30.300 -0.781 0.000 1.145 136 R HN 0.971 nan 8.270 nan 0.000 0.538 137 G N 2.784 111.478 108.800 -0.177 0.000 2.514 137 G HA2 -0.356 3.604 3.960 0.000 0.000 0.265 137 G HA3 -0.356 3.604 3.960 0.000 0.000 0.265 137 G C 0.485 175.280 174.900 -0.175 0.000 1.150 137 G CA 0.316 45.331 45.100 -0.141 0.000 0.959 137 G HN 0.554 nan 8.290 nan 0.000 0.556 138 E N 1.213 121.319 120.200 -0.157 0.000 2.442 138 E HA 0.139 4.489 4.350 0.000 0.000 0.195 138 E C 1.691 178.132 176.600 -0.265 0.000 1.030 138 E CA 1.110 57.400 56.400 -0.183 0.000 0.869 138 E CB -0.106 29.523 29.700 -0.118 0.000 0.857 138 E HN 1.183 nan 8.360 nan 0.000 0.505 139 I N -3.021 117.408 120.570 -0.235 0.000 3.217 139 I HA 0.622 4.793 4.170 0.000 0.000 0.308 139 I C -0.724 175.218 176.117 -0.293 0.000 1.091 139 I CA -1.383 59.786 61.300 -0.218 0.000 1.013 139 I CB 1.036 39.036 38.000 0.002 0.000 1.250 139 I HN -0.338 nan 8.210 nan 0.000 0.496 140 F N 0.083 120.114 119.950 0.135 0.000 2.458 140 F HA 0.531 5.058 4.527 0.000 0.000 0.330 140 F C 0.089 176.104 175.800 0.359 0.000 1.082 140 F CA -0.261 57.837 58.000 0.164 0.000 0.995 140 F CB 1.225 40.281 39.000 0.094 0.000 1.170 140 F HN 0.361 nan 8.300 nan 0.000 0.478 141 H N 1.920 121.194 119.070 0.341 0.000 2.489 141 H HA 0.408 4.964 4.556 0.000 0.000 0.343 141 H C -1.581 173.957 175.328 0.350 0.000 1.086 141 H CA -0.755 55.492 56.048 0.333 0.000 1.198 141 H CB 2.213 32.152 29.762 0.295 0.000 1.490 141 H HN 0.475 nan 8.280 nan 0.000 0.504 142 F N 3.696 123.750 119.950 0.173 0.000 2.562 142 F HA 0.281 4.808 4.527 0.000 0.000 0.319 142 F C -1.288 174.362 175.800 -0.249 0.000 1.154 142 F CA -0.805 57.160 58.000 -0.059 0.000 0.931 142 F CB 1.350 40.252 39.000 -0.163 0.000 1.198 142 F HN 0.436 nan 8.300 nan 0.000 0.444 143 N N 7.637 125.823 118.700 -0.857 0.000 2.519 143 N HA 0.368 5.109 4.740 0.000 0.000 0.286 143 N C -2.543 172.444 175.510 -0.872 0.000 1.079 143 N CA -1.992 50.517 53.050 -0.901 0.000 0.878 143 N CB 2.959 40.935 38.487 -0.851 0.000 1.375 143 N HN 0.301 nan 8.380 nan 0.000 0.514 144 P HA 0.118 nan 4.420 nan 0.000 0.247 144 P C 0.718 177.848 177.300 -0.284 0.000 1.225 144 P CA 0.637 63.410 63.100 -0.546 0.000 0.768 144 P CB -0.027 31.492 31.700 -0.301 0.000 1.020 145 G N 0.212 108.845 108.800 -0.277 0.000 2.698 145 G HA2 -0.195 3.765 3.960 0.000 0.000 0.233 145 G HA3 -0.195 3.765 3.960 0.000 0.000 0.233 145 G C -0.649 174.163 174.900 -0.147 0.000 1.352 145 G CA -0.148 44.852 45.100 -0.166 0.000 0.879 145 G HN 0.460 nan 8.290 nan 0.000 0.567 146 S N -1.379 114.242 115.700 -0.132 0.000 2.549 146 S HA 0.582 5.052 4.470 0.000 0.000 0.297 146 S C 1.372 175.948 174.600 -0.041 0.000 1.115 146 S CA 0.414 58.515 58.200 -0.164 0.000 1.059 146 S CB 1.557 64.541 63.200 -0.360 0.000 1.046 146 S HN 2.060 nan 8.310 nan 0.000 0.506 147 V N 2.310 122.221 119.914 -0.005 0.000 3.608 147 V HA 0.292 4.412 4.120 0.000 0.000 0.269 147 V C 0.965 177.089 176.094 0.051 0.000 1.245 147 V CA 1.116 63.442 62.300 0.043 0.000 1.138 147 V CB -0.081 31.769 31.823 0.045 0.000 0.841 147 V HN 0.637 nan 8.190 nan 0.000 0.451 148 S N -0.039 115.694 115.700 0.056 0.000 2.818 148 S HA 0.504 4.974 4.470 0.000 0.000 0.251 148 S C 0.721 175.378 174.600 0.095 0.000 1.083 148 S CA 0.050 58.304 58.200 0.090 0.000 0.871 148 S CB 0.492 63.779 63.200 0.144 0.000 0.831 148 S HN 0.468 nan 8.310 nan 0.000 0.470 149 I N 2.942 123.575 120.570 0.104 0.000 2.954 149 I HA 0.304 4.474 4.170 0.000 0.000 0.312 149 I C -2.966 173.273 176.117 0.203 0.000 1.391 149 I CA -2.089 59.302 61.300 0.152 0.000 0.906 149 I CB 1.037 39.161 38.000 0.208 0.000 2.079 149 I HN -0.049 nan 8.210 nan 0.000 0.618 150 P HA 0.078 nan 4.420 nan 0.000 0.266 150 P C -0.435 176.924 177.300 0.100 0.000 1.193 150 P CA 0.351 63.506 63.100 0.090 0.000 0.770 150 P CB 0.715 32.447 31.700 0.052 0.000 0.836 151 K N 0.522 120.976 120.400 0.090 0.000 2.409 151 K HA 0.571 4.891 4.320 0.000 0.000 0.252 151 K C 0.620 177.239 176.600 0.032 0.000 1.036 151 K CA -0.422 55.897 56.287 0.053 0.000 0.871 151 K CB 1.422 33.948 32.500 0.042 0.000 1.374 151 K HN 0.578 nan 8.250 nan 0.000 0.459 152 G N 0.030 108.840 108.800 0.017 0.000 2.187 152 G HA2 -0.260 3.700 3.960 0.000 0.000 0.261 152 G HA3 -0.260 3.700 3.960 0.000 0.000 0.261 152 G C 0.735 175.643 174.900 0.013 0.000 1.000 152 G CA 1.101 46.209 45.100 0.013 0.000 0.718 152 G HN 1.207 nan 8.290 nan 0.000 0.519 153 G N -1.649 107.160 108.800 0.014 0.000 2.159 153 G HA2 -0.309 3.651 3.960 0.000 0.000 0.256 153 G HA3 -0.309 3.651 3.960 0.000 0.000 0.256 153 G C 0.213 175.121 174.900 0.014 0.000 0.977 153 G CA 0.497 45.605 45.100 0.013 0.000 0.652 153 G HN 0.945 nan 8.290 nan 0.000 0.531 154 N N 1.310 120.019 118.700 0.016 0.000 2.515 154 N HA 0.475 5.215 4.740 0.000 0.000 0.279 154 N C -2.522 172.999 175.510 0.018 0.000 1.164 154 N CA -0.911 52.147 53.050 0.012 0.000 0.982 154 N CB 1.157 39.647 38.487 0.006 0.000 1.170 154 N HN 0.105 nan 8.380 nan 0.000 0.474 155 P HA 0.160 nan 4.420 nan 0.000 0.276 155 P C -0.772 176.546 177.300 0.030 0.000 1.244 155 P CA -0.450 62.666 63.100 0.025 0.000 0.801 155 P CB 0.434 32.150 31.700 0.026 0.000 1.006 156 A N 1.787 124.633 122.820 0.043 0.000 2.540 156 A HA 0.453 4.773 4.320 0.000 0.000 0.239 156 A C 0.436 178.062 177.584 0.070 0.000 1.061 156 A CA 0.671 52.739 52.037 0.052 0.000 0.758 156 A CB -0.787 18.250 19.000 0.061 0.000 0.991 156 A HN 0.607 nan 8.150 nan 0.000 0.502 157 S N 0.714 116.454 115.700 0.068 0.000 2.638 157 S HA 0.832 5.303 4.470 0.000 0.000 0.274 157 S C -0.780 173.913 174.600 0.154 0.000 1.157 157 S CA -0.417 57.836 58.200 0.088 0.000 0.826 157 S CB 1.230 64.417 63.200 -0.023 0.000 1.139 157 S HN 1.620 nan 8.310 nan 0.000 0.474 158 Y N -1.244 119.061 120.300 0.009 0.000 2.669 158 Y HA 0.951 5.501 4.550 0.000 0.000 0.335 158 Y C -0.099 175.849 175.900 0.080 0.000 1.116 158 Y CA -0.996 57.127 58.100 0.038 0.000 1.081 158 Y CB 0.624 39.125 38.460 0.068 0.000 1.297 158 Y HN 1.015 nan 8.280 nan 0.000 0.484 159 G N 0.703 109.642 108.800 0.232 0.000 2.489 159 G HA2 0.660 4.621 3.960 0.000 0.000 0.327 159 G HA3 0.660 4.621 3.960 0.000 0.000 0.327 159 G C -1.833 173.394 174.900 0.545 0.000 1.189 159 G CA -1.036 44.247 45.100 0.304 0.000 0.962 159 G HN 0.705 nan 8.290 nan 0.000 0.486 160 M N 0.524 120.411 119.600 0.478 0.000 2.365 160 M HA 0.532 5.012 4.480 0.000 0.000 0.287 160 M C -2.152 174.292 176.300 0.241 0.000 1.154 160 M CA -0.818 54.725 55.300 0.405 0.000 0.941 160 M CB 2.219 34.962 32.600 0.237 0.000 1.704 160 M HN 0.487 nan 8.290 nan 0.000 0.479 161 L N 4.145 125.546 121.223 0.297 0.000 2.298 161 L HA 0.756 5.096 4.340 0.000 0.000 0.284 161 L C -1.709 175.217 176.870 0.094 0.000 1.013 161 L CA 0.279 55.192 54.840 0.122 0.000 0.824 161 L CB 1.184 43.377 42.059 0.222 0.000 1.221 161 L HN 0.755 nan 8.230 nan 0.000 0.418 162 D N 3.441 123.858 120.400 0.027 0.000 2.602 162 D HA 0.309 4.949 4.640 0.000 0.000 0.245 162 D C -0.382 175.917 176.300 -0.002 0.000 1.325 162 D CA -0.003 54.013 54.000 0.028 0.000 0.952 162 D CB 0.709 41.530 40.800 0.036 0.000 1.317 162 D HN 0.612 nan 8.370 nan 0.000 0.577 163 N N 3.939 122.642 118.700 0.003 0.000 2.708 163 N HA -0.190 4.550 4.740 0.000 0.000 0.255 163 N C -0.717 174.776 175.510 -0.028 0.000 1.046 163 N CA 1.106 54.152 53.050 -0.007 0.000 0.715 163 N CB -0.433 38.050 38.487 -0.006 0.000 0.895 163 N HN 0.593 nan 8.380 nan 0.000 0.545 164 D N -2.994 117.382 120.400 -0.040 0.000 3.046 164 D HA -0.176 4.464 4.640 0.000 0.000 0.210 164 D C -0.608 175.615 176.300 -0.129 0.000 1.124 164 D CA 1.386 55.340 54.000 -0.075 0.000 0.986 164 D CB -1.108 39.660 40.800 -0.053 0.000 1.118 164 D HN 0.267 nan 8.370 nan 0.000 0.416 165 V N 1.344 121.188 119.914 -0.117 0.000 2.448 165 V HA 0.433 4.553 4.120 0.000 0.000 0.295 165 V C 0.557 176.534 176.094 -0.194 0.000 1.025 165 V CA -0.709 61.503 62.300 -0.147 0.000 0.859 165 V CB 2.200 33.971 31.823 -0.087 0.000 0.988 165 V HN 0.012 nan 8.190 nan 0.000 0.431 166 L N 4.041 125.088 121.223 -0.295 0.000 2.272 166 L HA 0.597 4.937 4.340 0.000 0.000 0.289 166 L C 0.017 176.775 176.870 -0.187 0.000 1.032 166 L CA 0.142 54.707 54.840 -0.458 0.000 0.810 166 L CB 1.665 43.226 42.059 -0.830 0.000 1.205 166 L HN 0.647 nan 8.230 nan 0.000 0.422 167 S N 2.119 117.790 115.700 -0.048 0.000 2.538 167 S HA 0.524 4.994 4.470 0.000 0.000 0.288 167 S C -0.498 174.179 174.600 0.128 0.000 1.108 167 S CA -0.581 57.654 58.200 0.059 0.000 0.971 167 S CB 2.363 65.558 63.200 -0.009 0.000 1.041 167 S HN 0.207 nan 8.310 nan 0.000 0.483 168 V N 4.295 124.239 119.914 0.050 0.000 2.383 168 V HA 0.488 4.608 4.120 0.000 0.000 0.275 168 V C -0.347 175.638 176.094 -0.180 0.000 1.036 168 V CA -0.335 61.910 62.300 -0.092 0.000 0.889 168 V CB 0.559 32.311 31.823 -0.117 0.000 0.985 168 V HN 0.733 nan 8.190 nan 0.000 0.459 169 I N 3.459 123.793 120.570 -0.393 0.000 2.530 169 I HA 0.651 4.821 4.170 0.000 0.000 0.297 169 I C 0.558 176.507 176.117 -0.280 0.000 1.011 169 I CA -0.857 60.191 61.300 -0.420 0.000 1.107 169 I CB 1.925 39.509 38.000 -0.692 0.000 1.285 169 I HN 0.627 nan 8.210 nan 0.000 0.436 170 A N 5.645 128.432 122.820 -0.054 0.000 2.488 170 A HA 0.213 4.533 4.320 0.000 0.000 0.249 170 A C 1.132 178.853 177.584 0.227 0.000 1.083 170 A CA -0.110 51.967 52.037 0.066 0.000 0.768 170 A CB 0.262 19.293 19.000 0.051 0.000 1.017 170 A HN 0.935 nan 8.150 nan 0.000 0.496 171 L N 1.837 123.216 121.223 0.261 0.000 2.042 171 L HA -0.216 4.125 4.340 0.000 0.000 0.210 171 L C 2.301 179.261 176.870 0.151 0.000 1.076 171 L CA 2.273 57.273 54.840 0.267 0.000 0.749 171 L CB -0.171 41.982 42.059 0.156 0.000 0.893 171 L HN 0.987 nan 8.230 nan 0.000 0.432 172 N N -0.829 117.936 118.700 0.108 0.000 2.333 172 N HA -0.152 4.588 4.740 0.000 0.000 0.183 172 N C 1.485 177.039 175.510 0.073 0.000 1.030 172 N CA 1.128 54.221 53.050 0.072 0.000 0.867 172 N CB 0.089 38.607 38.487 0.052 0.000 1.027 172 N HN 0.059 nan 8.380 nan 0.000 0.435 173 D N 0.056 120.499 120.400 0.071 0.000 2.097 173 D HA -0.080 4.560 4.640 0.000 0.000 0.195 173 D C 0.183 176.527 176.300 0.072 0.000 0.989 173 D CA 1.141 55.176 54.000 0.059 0.000 0.827 173 D CB 0.123 40.950 40.800 0.046 0.000 0.966 173 D HN 0.271 nan 8.370 nan 0.000 0.456 174 Q N -1.395 118.467 119.800 0.102 0.000 2.493 174 Q HA -0.157 4.183 4.340 0.000 0.000 0.260 174 Q C -0.897 175.138 176.000 0.058 0.000 0.873 174 Q CA 0.417 56.293 55.803 0.121 0.000 1.150 174 Q CB -1.759 27.057 28.738 0.130 0.000 1.393 174 Q HN 0.409 nan 8.270 nan 0.000 0.607 175 S N -0.486 115.235 115.700 0.035 0.000 2.585 175 S HA 0.661 5.131 4.470 0.000 0.000 0.277 175 S C 0.250 174.845 174.600 -0.009 0.000 1.241 175 S CA -0.868 57.341 58.200 0.015 0.000 1.041 175 S CB 1.305 64.514 63.200 0.016 0.000 0.987 175 S HN 0.293 nan 8.310 nan 0.000 0.512 176 I N 3.089 123.652 120.570 -0.013 0.000 2.421 176 I HA 0.110 4.280 4.170 0.000 0.000 0.291 176 I C 0.979 177.083 176.117 -0.021 0.000 1.089 176 I CA -0.204 61.080 61.300 -0.026 0.000 1.354 176 I CB 0.143 38.133 38.000 -0.017 0.000 1.413 176 I HN 0.731 nan 8.210 nan 0.000 0.513 177 I N 5.465 126.015 120.570 -0.033 0.000 2.333 177 I HA 0.032 4.202 4.170 0.000 0.000 0.246 177 I C 1.110 177.219 176.117 -0.014 0.000 1.106 177 I CA 0.674 61.959 61.300 -0.025 0.000 1.411 177 I CB 0.006 37.983 38.000 -0.039 0.000 1.082 177 I HN 0.677 nan 8.210 nan 0.000 0.420 178 A N 0.477 123.290 122.820 -0.012 0.000 2.612 178 A HA 0.704 5.024 4.320 0.000 0.000 0.293 178 A C -1.315 176.285 177.584 0.026 0.000 1.075 178 A CA -0.463 51.580 52.037 0.010 0.000 0.680 178 A CB 1.604 20.613 19.000 0.014 0.000 1.279 178 A HN 0.234 nan 8.150 nan 0.000 0.411 179 Q N -0.436 119.381 119.800 0.029 0.000 2.647 179 Q HA 0.728 5.068 4.340 0.000 0.000 0.283 179 Q C -2.219 173.778 176.000 -0.005 0.000 0.943 179 Q CA -0.857 54.955 55.803 0.014 0.000 0.813 179 Q CB 1.796 30.527 28.738 -0.011 0.000 1.477 179 Q HN 1.851 nan 8.270 nan 0.000 0.393 180 V N 0.249 120.125 119.914 -0.062 0.000 3.000 180 V HA 0.833 4.953 4.120 0.000 0.000 0.300 180 V C -1.514 174.450 176.094 -0.217 0.000 1.251 180 V CA 0.038 62.281 62.300 -0.095 0.000 0.972 180 V CB 2.146 33.937 31.823 -0.054 0.000 1.065 180 V HN 1.135 nan 8.190 nan 0.000 0.431 181 A N 5.682 128.395 122.820 -0.178 0.000 2.331 181 A HA 0.665 4.985 4.320 0.000 0.000 0.283 181 A C 0.593 177.957 177.584 -0.367 0.000 1.142 181 A CA -0.013 51.901 52.037 -0.205 0.000 0.812 181 A CB 0.439 19.386 19.000 -0.088 0.000 1.074 181 A HN 1.518 nan 8.150 nan 0.000 0.497 182 I N -0.494 119.819 120.570 -0.428 0.000 4.018 182 I HA 0.178 4.348 4.170 0.000 0.000 0.337 182 I C 0.137 176.202 176.117 -0.086 0.000 1.327 182 I CA -0.660 60.318 61.300 -0.536 0.000 1.100 182 I CB -0.548 37.066 38.000 -0.644 0.000 1.025 182 I HN 0.553 nan 8.210 nan 0.000 0.396 183 N N 0.000 118.669 118.700 -0.052 0.000 1.763 183 N HA 0.000 4.740 4.740 0.000 0.000 0.220 183 N CA 0.000 53.055 53.050 0.008 0.000 0.885 183 N CB 0.000 38.512 38.487 0.041 0.000 1.341 183 N HN 0.000 nan 8.380 nan 0.000 0.667