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 1gu1_1_G DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.308 176.300 0.013 0.000 0.893 2 R CA 0.000 56.108 56.100 0.013 0.000 0.921 2 R CB 0.000 30.305 30.300 0.008 0.000 0.687 3 S N 0.110 115.816 115.700 0.010 0.000 2.669 3 S HA 0.288 4.758 4.470 0.000 0.000 0.270 3 S C 0.923 175.532 174.600 0.014 0.000 1.225 3 S CA -0.677 57.531 58.200 0.013 0.000 0.991 3 S CB 0.713 63.920 63.200 0.013 0.000 0.987 3 S HN 0.464 nan 8.310 nan 0.000 0.552 4 L N 1.107 122.343 121.223 0.021 0.000 2.131 4 L HA 0.056 4.396 4.340 0.000 0.000 0.210 4 L C 2.843 179.726 176.870 0.022 0.000 1.092 4 L CA 2.086 56.943 54.840 0.028 0.000 0.759 4 L CB -1.479 40.608 42.059 0.047 0.000 0.903 4 L HN 0.965 nan 8.230 nan 0.000 0.435 5 A N -0.750 122.082 122.820 0.020 0.000 1.969 5 A HA -0.157 4.163 4.320 0.000 0.000 0.218 5 A C 2.072 179.656 177.584 0.000 0.000 1.169 5 A CA 1.608 53.652 52.037 0.013 0.000 0.635 5 A CB -0.425 18.582 19.000 0.013 0.000 0.810 5 A HN 0.469 nan 8.150 nan 0.000 0.445 6 N N -0.458 118.240 118.700 -0.004 0.000 2.415 6 N HA 0.259 5.000 4.740 0.000 0.000 0.176 6 N C 0.256 175.745 175.510 -0.034 0.000 1.042 6 N CA 1.068 54.109 53.050 -0.015 0.000 0.902 6 N CB 0.207 38.688 38.487 -0.010 0.000 0.986 6 N HN 0.511 nan 8.380 nan 0.000 0.447 7 A N 0.332 123.129 122.820 -0.038 0.000 2.612 7 A HA 0.566 4.886 4.320 0.000 0.000 0.293 7 A C -2.828 174.716 177.584 -0.067 0.000 1.075 7 A CA -1.073 50.911 52.037 -0.087 0.000 0.680 7 A CB 1.463 20.401 19.000 -0.103 0.000 1.279 7 A HN -0.186 nan 8.150 nan 0.000 0.411 8 P HA 0.437 nan 4.420 nan 0.000 0.274 8 P C -0.645 176.708 177.300 0.088 0.000 1.237 8 P CA -0.083 63.006 63.100 -0.018 0.000 0.793 8 P CB 0.485 32.168 31.700 -0.029 0.000 0.977 9 I N 1.750 122.392 120.570 0.119 0.000 2.396 9 I HA 0.163 4.333 4.170 0.000 0.000 0.289 9 I C 1.038 177.259 176.117 0.173 0.000 1.056 9 I CA -0.562 60.821 61.300 0.138 0.000 1.365 9 I CB 0.424 38.481 38.000 0.096 0.000 1.407 9 I HN 0.263 nan 8.210 nan 0.000 0.509 10 M N 8.509 128.194 119.600 0.142 0.000 2.188 10 M HA 0.360 4.840 4.480 0.000 0.000 0.354 10 M C -0.779 175.498 176.300 -0.038 0.000 1.342 10 M CA 0.588 55.870 55.300 -0.030 0.000 1.117 10 M CB 0.152 32.570 32.600 -0.305 0.000 1.670 10 M HN 0.365 nan 8.290 nan 0.000 0.466 11 I N 7.367 127.895 120.570 -0.070 0.000 2.382 11 I HA 0.315 4.485 4.170 0.000 0.000 0.285 11 I C -1.146 174.794 176.117 -0.294 0.000 1.007 11 I CA -0.497 60.733 61.300 -0.117 0.000 1.142 11 I CB 0.730 38.718 38.000 -0.020 0.000 1.289 11 I HN 0.620 nan 8.210 nan 0.000 0.453 12 L N 6.704 127.823 121.223 -0.173 0.000 2.317 12 L HA 0.537 4.877 4.340 0.000 0.000 0.281 12 L C -0.305 176.508 176.870 -0.095 0.000 1.024 12 L CA -0.616 54.154 54.840 -0.117 0.000 0.810 12 L CB 1.507 43.575 42.059 0.016 0.000 1.240 12 L HN 0.557 nan 8.230 nan 0.000 0.427 13 N N 1.657 120.313 118.700 -0.073 0.000 2.354 13 N HA 0.385 5.125 4.740 0.000 0.000 0.287 13 N C -0.138 175.401 175.510 0.048 0.000 1.016 13 N CA -0.291 52.748 53.050 -0.019 0.000 0.871 13 N CB 2.711 41.161 38.487 -0.061 0.000 1.299 13 N HN 0.764 nan 8.380 nan 0.000 0.482 14 G N 1.552 110.372 108.800 0.034 0.000 2.494 14 G HA2 0.341 4.301 3.960 0.000 0.000 0.270 14 G HA3 0.341 4.301 3.960 0.000 0.000 0.270 14 G C -2.471 172.395 174.900 -0.056 0.000 1.423 14 G CA -0.801 44.312 45.100 0.022 0.000 1.055 14 G HN 0.273 nan 8.290 nan 0.000 0.536 15 P HA 0.053 nan 4.420 nan 0.000 0.269 15 P C -0.181 177.025 177.300 -0.158 0.000 1.215 15 P CA 0.066 63.039 63.100 -0.211 0.000 0.780 15 P CB 0.742 32.192 31.700 -0.416 0.000 0.898 16 N N -0.431 118.196 118.700 -0.122 0.000 2.955 16 N HA -0.177 4.563 4.740 0.000 0.000 0.230 16 N C 1.025 176.469 175.510 -0.110 0.000 0.891 16 N CA 0.956 53.942 53.050 -0.108 0.000 1.002 16 N CB -1.704 36.713 38.487 -0.117 0.000 1.063 16 N HN 0.422 nan 8.380 nan 0.000 0.601 17 L N 1.879 123.049 121.223 -0.089 0.000 2.465 17 L HA -0.044 4.296 4.340 0.000 0.000 0.224 17 L C 2.129 178.984 176.870 -0.024 0.000 1.145 17 L CA 0.917 55.715 54.840 -0.070 0.000 0.834 17 L CB -0.407 41.640 42.059 -0.020 0.000 0.944 17 L HN 0.341 nan 8.230 nan 0.000 0.451 18 N N 1.089 119.782 118.700 -0.011 0.000 2.289 18 N HA -0.197 4.543 4.740 0.000 0.000 0.184 18 N C 1.411 176.916 175.510 -0.009 0.000 1.016 18 N CA 1.274 54.331 53.050 0.010 0.000 0.872 18 N CB -0.289 38.209 38.487 0.018 0.000 0.973 18 N HN 0.422 nan 8.380 nan 0.000 0.433 19 L N 0.436 121.638 121.223 -0.035 0.000 2.653 19 L HA 0.270 4.610 4.340 0.000 0.000 0.231 19 L C 0.385 177.225 176.870 -0.049 0.000 1.153 19 L CA -0.673 54.144 54.840 -0.037 0.000 0.933 19 L CB -0.173 41.861 42.059 -0.041 0.000 1.175 19 L HN 0.039 nan 8.230 nan 0.000 0.473 20 L N 1.322 122.508 121.223 -0.061 0.000 2.559 20 L HA 0.163 4.503 4.340 0.000 0.000 0.282 20 L C 1.295 178.159 176.870 -0.011 0.000 1.232 20 L CA 1.569 56.375 54.840 -0.057 0.000 0.885 20 L CB 0.391 42.429 42.059 -0.036 0.000 1.131 20 L HN 0.370 nan 8.230 nan 0.000 0.498 21 G N 2.597 111.410 108.800 0.021 0.000 2.225 21 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 21 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 21 G C 0.832 175.746 174.900 0.024 0.000 0.988 21 G CA 0.558 45.676 45.100 0.030 0.000 0.625 21 G HN 0.652 nan 8.290 nan 0.000 0.527 22 Q N -0.176 119.633 119.800 0.015 0.000 2.425 22 Q HA 0.218 4.558 4.340 0.000 0.000 0.204 22 Q C 1.222 177.237 176.000 0.024 0.000 0.933 22 Q CA 1.032 56.843 55.803 0.014 0.000 0.939 22 Q CB 0.303 29.044 28.738 0.004 0.000 1.044 22 Q HN 0.863 nan 8.270 nan 0.000 0.513 23 R N -2.230 118.295 120.500 0.042 0.000 2.780 23 R HA 0.161 4.501 4.340 0.000 0.000 0.280 23 R C -1.192 175.168 176.300 0.099 0.000 1.016 23 R CA -0.966 55.168 56.100 0.056 0.000 0.854 23 R CB 0.326 30.654 30.300 0.047 0.000 1.293 23 R HN -0.255 nan 8.270 nan 0.000 0.483 24 Q N -0.335 119.523 119.800 0.097 0.000 2.439 24 Q HA -0.105 4.235 4.340 0.000 0.000 0.325 24 Q C -1.550 174.523 176.000 0.121 0.000 1.372 24 Q CA 1.038 56.912 55.803 0.119 0.000 0.909 24 Q CB -0.896 27.968 28.738 0.209 0.000 1.167 24 Q HN 0.634 nan 8.270 nan 0.000 0.418 25 P HA -0.180 nan 4.420 nan 0.000 0.220 25 P C 0.751 178.073 177.300 0.036 0.000 1.148 25 P CA 1.424 64.564 63.100 0.068 0.000 0.803 25 P CB 0.240 31.967 31.700 0.046 0.000 0.782 26 E N 0.035 120.244 120.200 0.014 0.000 2.153 26 E HA -0.103 4.247 4.350 0.000 0.000 0.194 26 E C 2.147 178.712 176.600 -0.059 0.000 0.988 26 E CA 1.016 57.408 56.400 -0.014 0.000 0.811 26 E CB -1.090 28.601 29.700 -0.015 0.000 0.746 26 E HN 0.338 nan 8.360 nan 0.000 0.466 27 I N -1.258 119.251 120.570 -0.100 0.000 2.512 27 I HA -0.083 4.087 4.170 0.000 0.000 0.247 27 I C 1.357 177.236 176.117 -0.397 0.000 1.094 27 I CA 0.800 61.920 61.300 -0.299 0.000 1.427 27 I CB 0.063 37.794 38.000 -0.449 0.000 1.149 27 I HN 0.017 nan 8.210 nan 0.000 0.438 28 Y N 0.903 121.223 120.300 0.034 0.000 2.458 28 Y HA 0.413 4.963 4.550 0.000 0.000 0.256 28 Y C 1.190 177.114 175.900 0.040 0.000 1.159 28 Y CA 0.173 58.300 58.100 0.045 0.000 1.261 28 Y CB 0.507 38.995 38.460 0.047 0.000 1.119 28 Y HN 0.224 nan 8.280 nan 0.000 0.524 29 G N 0.045 108.926 108.800 0.135 0.000 2.756 29 G HA2 -0.219 3.741 3.960 0.000 0.000 0.678 29 G HA3 -0.219 3.741 3.960 0.000 0.000 0.678 29 G C 0.323 175.273 174.900 0.084 0.000 1.349 29 G CA -0.166 44.988 45.100 0.090 0.000 0.847 29 G HN 0.112 nan 8.290 nan 0.000 0.548 30 S N 0.179 115.909 115.700 0.051 0.000 2.540 30 S HA 0.234 4.705 4.470 0.000 0.000 0.218 30 S C 0.292 174.904 174.600 0.021 0.000 0.977 30 S CA 0.177 58.399 58.200 0.035 0.000 0.918 30 S CB 0.279 63.493 63.200 0.023 0.000 0.806 30 S HN 0.629 nan 8.310 nan 0.000 0.496 31 D N 3.554 123.966 120.400 0.020 0.000 2.345 31 D HA 0.228 4.868 4.640 0.000 0.000 0.247 31 D C 0.762 177.057 176.300 -0.009 0.000 1.108 31 D CA 0.303 54.301 54.000 -0.004 0.000 0.894 31 D CB 1.204 41.995 40.800 -0.015 0.000 1.203 31 D HN 0.290 nan 8.370 nan 0.000 0.430 32 T N -1.040 113.497 114.554 -0.030 0.000 2.824 32 T HA 0.138 4.488 4.350 0.000 0.000 0.277 32 T C 1.258 175.924 174.700 -0.056 0.000 0.975 32 T CA -0.758 61.322 62.100 -0.033 0.000 0.966 32 T CB 0.801 69.647 68.868 -0.037 0.000 1.054 32 T HN 0.108 nan 8.240 nan 0.000 0.533 33 L N 1.036 122.237 121.223 -0.036 0.000 2.141 33 L HA 0.170 4.511 4.340 0.000 0.000 0.209 33 L C 2.774 179.557 176.870 -0.145 0.000 1.094 33 L CA 2.041 56.865 54.840 -0.027 0.000 0.763 33 L CB -1.454 40.649 42.059 0.073 0.000 0.908 33 L HN 0.946 nan 8.230 nan 0.000 0.437 34 A N -0.925 121.817 122.820 -0.130 0.000 1.902 34 A HA -0.210 4.110 4.320 0.000 0.000 0.217 34 A C 1.982 179.424 177.584 -0.236 0.000 1.181 34 A CA 1.790 53.707 52.037 -0.199 0.000 0.623 34 A CB -0.672 18.257 19.000 -0.118 0.000 0.818 34 A HN 0.467 nan 8.150 nan 0.000 0.443 35 D N -0.034 120.266 120.400 -0.167 0.000 2.104 35 D HA -0.131 4.509 4.640 0.000 0.000 0.194 35 D C 2.103 178.274 176.300 -0.215 0.000 0.994 35 D CA 1.639 55.546 54.000 -0.155 0.000 0.830 35 D CB -0.555 40.186 40.800 -0.098 0.000 0.959 35 D HN 0.234 nan 8.370 nan 0.000 0.452 36 V N 1.133 120.892 119.914 -0.259 0.000 2.332 36 V HA -0.248 3.872 4.120 0.000 0.000 0.248 36 V C 2.498 178.297 176.094 -0.492 0.000 1.055 36 V CA 1.949 64.044 62.300 -0.342 0.000 1.038 36 V CB -0.565 31.012 31.823 -0.409 0.000 0.651 36 V HN 0.240 nan 8.190 nan 0.000 0.450 37 E N 0.474 120.134 120.200 -0.899 0.000 2.097 37 E HA -0.274 4.076 4.350 0.000 0.000 0.196 37 E C 2.195 178.501 176.600 -0.490 0.000 1.000 37 E CA 1.616 57.292 56.400 -1.206 0.000 0.804 37 E CB -0.281 28.573 29.700 -1.411 0.000 0.740 37 E HN 0.571 nan 8.360 nan 0.000 0.454 38 A N 0.910 123.525 122.820 -0.342 0.000 1.933 38 A HA -0.135 4.185 4.320 0.000 0.000 0.218 38 A C 2.218 179.722 177.584 -0.133 0.000 1.175 38 A CA 1.059 52.981 52.037 -0.191 0.000 0.628 38 A CB -0.607 18.303 19.000 -0.150 0.000 0.814 38 A HN 0.344 nan 8.150 nan 0.000 0.444 39 L N -0.810 120.332 121.223 -0.135 0.000 2.046 39 L HA -0.271 4.069 4.340 0.000 0.000 0.208 39 L C 2.709 179.559 176.870 -0.034 0.000 1.077 39 L CA 1.478 56.273 54.840 -0.074 0.000 0.747 39 L CB -0.583 41.436 42.059 -0.068 0.000 0.896 39 L HN 0.511 nan 8.230 nan 0.000 0.432 40 C N -1.388 117.884 119.300 -0.047 0.000 2.440 40 C HA -0.108 4.352 4.460 0.000 0.000 0.278 40 C C 2.790 177.804 174.990 0.040 0.000 1.295 40 C CA 0.227 59.271 59.018 0.043 0.000 1.738 40 C CB -0.484 27.332 27.740 0.126 0.000 1.987 40 C HN 0.339 nan 8.230 nan 0.000 0.492 41 V N 1.189 121.095 119.914 -0.013 0.000 2.255 41 V HA -0.262 3.858 4.120 0.000 0.000 0.247 41 V C 2.497 178.597 176.094 0.010 0.000 1.051 41 V CA 1.941 64.238 62.300 -0.004 0.000 1.018 41 V CB -0.595 31.203 31.823 -0.043 0.000 0.641 41 V HN 0.570 nan 8.190 nan 0.000 0.445 42 K N 0.002 120.399 120.400 -0.004 0.000 2.057 42 K HA -0.145 4.176 4.320 0.000 0.000 0.207 42 K C 2.313 178.935 176.600 0.036 0.000 1.049 42 K CA 1.495 57.786 56.287 0.006 0.000 0.931 42 K CB -0.450 32.045 32.500 -0.007 0.000 0.714 42 K HN 0.477 nan 8.250 nan 0.000 0.440 43 A N 1.502 124.356 122.820 0.058 0.000 1.902 43 A HA -0.139 4.181 4.320 0.000 0.000 0.217 43 A C 2.359 180.046 177.584 0.171 0.000 1.181 43 A CA 1.939 54.043 52.037 0.111 0.000 0.623 43 A CB -0.655 18.417 19.000 0.120 0.000 0.818 43 A HN 0.352 nan 8.150 nan 0.000 0.443 44 A N -0.276 122.625 122.820 0.134 0.000 1.930 44 A HA 0.235 4.555 4.320 0.000 0.000 0.217 44 A C 2.467 180.129 177.584 0.131 0.000 1.175 44 A CA 1.791 53.918 52.037 0.150 0.000 0.627 44 A CB -0.941 18.121 19.000 0.105 0.000 0.815 44 A HN 1.068 nan 8.150 nan 0.000 0.443 45 A N 0.006 122.869 122.820 0.073 0.000 1.978 45 A HA 0.127 4.447 4.320 0.000 0.000 0.220 45 A C 2.373 179.960 177.584 0.005 0.000 1.170 45 A CA 1.907 53.965 52.037 0.035 0.000 0.636 45 A CB -0.863 18.145 19.000 0.013 0.000 0.810 45 A HN 1.094 nan 8.150 nan 0.000 0.448 46 A N -1.674 121.136 122.820 -0.017 0.000 2.125 46 A HA -0.126 4.194 4.320 0.000 0.000 0.219 46 A C 1.626 178.982 177.584 -0.378 0.000 1.156 46 A CA 1.259 53.199 52.037 -0.162 0.000 0.671 46 A CB -0.625 18.263 19.000 -0.187 0.000 0.794 46 A HN 0.686 nan 8.150 nan 0.000 0.459 47 H N -1.788 117.297 119.070 0.025 0.000 2.592 47 H HA 0.289 4.845 4.556 0.000 0.000 0.279 47 H C 1.494 176.833 175.328 0.018 0.000 1.089 47 H CA 0.476 56.538 56.048 0.023 0.000 1.150 47 H CB 0.279 30.058 29.762 0.030 0.000 1.575 47 H HN 0.593 nan 8.280 nan 0.000 0.547 48 G N 0.856 109.699 108.800 0.071 0.000 2.159 48 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 48 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 48 G C 0.700 175.633 174.900 0.055 0.000 0.977 48 G CA 0.225 45.354 45.100 0.048 0.000 0.652 48 G HN 0.700 nan 8.290 nan 0.000 0.531 49 G N -1.181 107.668 108.800 0.081 0.000 2.705 49 G HA2 0.925 4.885 3.960 0.000 0.000 0.299 49 G HA3 0.925 4.885 3.960 0.000 0.000 0.299 49 G C 0.006 174.938 174.900 0.053 0.000 1.315 49 G CA 0.620 45.758 45.100 0.064 0.000 1.045 49 G HN 1.372 nan 8.290 nan 0.000 0.517 50 T N -3.126 111.455 114.554 0.046 0.000 2.883 50 T HA 0.695 5.045 4.350 0.000 0.000 0.296 50 T C -0.414 174.323 174.700 0.061 0.000 1.117 50 T CA -0.353 61.771 62.100 0.041 0.000 1.006 50 T CB 1.355 70.234 68.868 0.019 0.000 1.191 50 T HN 1.455 nan 8.240 nan 0.000 0.508 51 V N -1.490 118.466 119.914 0.070 0.000 2.960 51 V HA 0.854 4.974 4.120 0.000 0.000 0.315 51 V C -1.435 174.725 176.094 0.110 0.000 1.087 51 V CA -0.843 61.523 62.300 0.109 0.000 0.982 51 V CB 1.966 33.877 31.823 0.146 0.000 1.039 51 V HN 1.025 nan 8.190 nan 0.000 0.437 52 D N 2.061 122.543 120.400 0.136 0.000 2.420 52 D HA 0.340 4.980 4.640 0.000 0.000 0.255 52 D C -1.435 174.906 176.300 0.069 0.000 1.185 52 D CA -0.259 53.804 54.000 0.105 0.000 0.904 52 D CB 1.013 41.919 40.800 0.178 0.000 1.102 52 D HN 0.585 nan 8.370 nan 0.000 0.534 53 F N 3.835 123.743 119.950 -0.070 0.000 2.410 53 F HA 0.520 5.047 4.527 0.000 0.000 0.349 53 F C -0.032 175.692 175.800 -0.127 0.000 1.117 53 F CA -0.373 57.581 58.000 -0.076 0.000 1.104 53 F CB 0.577 39.543 39.000 -0.057 0.000 1.122 53 F HN 0.138 nan 8.300 nan 0.000 0.483 54 R N 4.142 124.438 120.500 -0.340 0.000 2.774 54 R HA 0.437 4.777 4.340 0.000 0.000 0.272 54 R C -1.595 174.629 176.300 -0.126 0.000 1.000 54 R CA -1.217 54.722 56.100 -0.268 0.000 0.906 54 R CB 2.286 32.164 30.300 -0.702 0.000 1.227 54 R HN 0.514 nan 8.270 nan 0.000 0.468 55 Q N 1.343 121.223 119.800 0.133 0.000 2.345 55 Q HA 0.470 4.810 4.340 0.000 0.000 0.275 55 Q C -1.803 174.421 176.000 0.373 0.000 1.063 55 Q CA -0.268 55.660 55.803 0.207 0.000 0.819 55 Q CB 2.758 31.571 28.738 0.126 0.000 1.356 55 Q HN 0.631 nan 8.270 nan 0.000 0.418 56 S N 2.415 118.272 115.700 0.261 0.000 2.556 56 S HA 0.497 4.967 4.470 0.000 0.000 0.271 56 S C -0.534 174.090 174.600 0.040 0.000 1.135 56 S CA -0.468 57.815 58.200 0.139 0.000 0.858 56 S CB 1.038 64.180 63.200 -0.097 0.000 1.114 56 S HN 0.677 nan 8.310 nan 0.000 0.468 57 N N 1.544 120.210 118.700 -0.056 0.000 2.280 57 N HA 0.134 4.874 4.740 0.000 0.000 0.192 57 N C -0.684 174.700 175.510 -0.211 0.000 1.109 57 N CA 0.302 53.239 53.050 -0.187 0.000 0.855 57 N CB 0.025 38.330 38.487 -0.303 0.000 0.974 57 N HN 0.575 nan 8.380 nan 0.000 0.482 58 H N 0.428 119.533 119.070 0.059 0.000 2.504 58 H HA 0.109 4.666 4.556 0.000 0.000 0.322 58 H C 0.863 176.113 175.328 -0.129 0.000 1.055 58 H CA -0.239 55.798 56.048 -0.017 0.000 1.231 58 H CB 2.172 31.852 29.762 -0.136 0.000 1.417 58 H HN 0.194 nan 8.280 nan 0.000 0.472 59 E N 3.261 123.323 120.200 -0.230 0.000 2.070 59 E HA -0.155 4.195 4.350 0.000 0.000 0.197 59 E C 1.958 178.350 176.600 -0.346 0.000 1.004 59 E CA 1.411 57.461 56.400 -0.584 0.000 0.805 59 E CB -0.099 29.069 29.700 -0.885 0.000 0.744 59 E HN 0.895 nan 8.360 nan 0.000 0.451 60 G N 0.565 109.211 108.800 -0.257 0.000 2.422 60 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 60 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 60 G C 1.416 176.128 174.900 -0.313 0.000 1.146 60 G CA 0.823 45.777 45.100 -0.243 0.000 0.769 60 G HN 0.402 nan 8.290 nan 0.000 0.547 61 E N 0.013 119.994 120.200 -0.365 0.000 2.072 61 E HA -0.057 4.293 4.350 0.000 0.000 0.191 61 E C 2.503 178.604 176.600 -0.833 0.000 0.985 61 E CA 0.468 56.476 56.400 -0.653 0.000 0.801 61 E CB -0.194 29.069 29.700 -0.728 0.000 0.750 61 E HN 0.442 nan 8.360 nan 0.000 0.452 62 L N 0.291 121.193 121.223 -0.535 0.000 2.013 62 L HA -0.231 4.109 4.340 0.000 0.000 0.212 62 L C 2.557 179.292 176.870 -0.224 0.000 1.073 62 L CA 0.963 55.638 54.840 -0.276 0.000 0.753 62 L CB -0.514 41.475 42.059 -0.117 0.000 0.890 62 L HN 0.115 nan 8.230 nan 0.000 0.432 63 V N -0.177 119.556 119.914 -0.302 0.000 2.255 63 V HA -0.332 3.788 4.120 0.000 0.000 0.247 63 V C 2.195 177.961 176.094 -0.547 0.000 1.051 63 V CA 2.098 64.168 62.300 -0.382 0.000 1.018 63 V CB -0.539 31.070 31.823 -0.356 0.000 0.641 63 V HN 0.455 nan 8.190 nan 0.000 0.445 64 D N -1.098 119.050 120.400 -0.420 0.000 2.123 64 D HA -0.188 4.452 4.640 0.000 0.000 0.196 64 D C 1.953 178.249 176.300 -0.008 0.000 0.992 64 D CA 1.263 55.110 54.000 -0.255 0.000 0.833 64 D CB -0.258 40.427 40.800 -0.193 0.000 0.954 64 D HN 0.535 nan 8.370 nan 0.000 0.455 65 W N 0.959 122.176 121.300 -0.138 0.000 2.402 65 W HA 0.066 4.726 4.660 0.000 0.000 0.286 65 W C 2.329 178.775 176.519 -0.122 0.000 1.221 65 W CA -0.108 57.171 57.345 -0.110 0.000 1.257 65 W CB -1.061 28.337 29.460 -0.105 0.000 1.120 65 W HN 0.033 nan 8.180 nan 0.000 0.551 66 I N -0.755 119.859 120.570 0.074 0.000 2.226 66 I HA -0.322 3.848 4.170 0.000 0.000 0.245 66 I C 2.278 178.469 176.117 0.123 0.000 1.100 66 I CA 1.586 62.910 61.300 0.040 0.000 1.374 66 I CB -0.749 37.250 38.000 -0.002 0.000 1.057 66 I HN 0.034 nan 8.210 nan 0.000 0.413 67 H N -0.231 118.865 119.070 0.044 0.000 2.387 67 H HA -0.205 4.351 4.556 0.000 0.000 0.299 67 H C 2.206 177.567 175.328 0.056 0.000 1.090 67 H CA 1.243 57.315 56.048 0.039 0.000 1.332 67 H CB 0.070 29.851 29.762 0.032 0.000 1.386 67 H HN 0.418 nan 8.280 nan 0.000 0.516 68 E N 1.153 121.471 120.200 0.196 0.000 2.047 68 E HA -0.166 4.184 4.350 0.000 0.000 0.191 68 E C 2.463 179.143 176.600 0.133 0.000 0.987 68 E CA 0.795 57.286 56.400 0.151 0.000 0.799 68 E CB -0.054 29.733 29.700 0.145 0.000 0.752 68 E HN 0.436 nan 8.360 nan 0.000 0.449 69 A N 1.806 124.635 122.820 0.015 0.000 1.940 69 A HA -0.237 4.083 4.320 0.000 0.000 0.219 69 A C 2.222 179.879 177.584 0.121 0.000 1.176 69 A CA 1.712 53.734 52.037 -0.025 0.000 0.631 69 A CB -0.711 18.194 19.000 -0.158 0.000 0.814 69 A HN 0.314 nan 8.150 nan 0.000 0.446 70 R N -0.436 120.125 120.500 0.101 0.000 2.103 70 R HA -0.136 4.204 4.340 0.000 0.000 0.242 70 R C 1.641 177.995 176.300 0.089 0.000 1.142 70 R CA 2.017 58.171 56.100 0.090 0.000 0.960 70 R CB -0.317 30.035 30.300 0.088 0.000 0.858 70 R HN 0.538 nan 8.270 nan 0.000 0.439 71 L N -0.593 120.694 121.223 0.107 0.000 2.408 71 L HA 0.106 4.446 4.340 0.000 0.000 0.215 71 L C 1.177 178.103 176.870 0.094 0.000 1.081 71 L CA 0.328 55.220 54.840 0.085 0.000 0.840 71 L CB 0.070 42.175 42.059 0.076 0.000 1.002 71 L HN 0.185 nan 8.230 nan 0.000 0.468 72 N N -1.916 116.884 118.700 0.167 0.000 2.159 72 N HA 0.119 4.859 4.740 0.000 0.000 0.217 72 N C -0.306 175.178 175.510 -0.044 0.000 1.223 72 N CA 0.079 53.182 53.050 0.087 0.000 0.896 72 N CB 0.889 39.450 38.487 0.122 0.000 1.064 72 N HN 0.278 nan 8.380 nan 0.000 0.518 73 H N -0.929 118.150 119.070 0.016 0.000 2.771 73 H HA 0.249 4.805 4.556 0.000 0.000 0.367 73 H C 1.030 176.366 175.328 0.014 0.000 1.172 73 H CA -0.925 55.130 56.048 0.012 0.000 1.186 73 H CB 1.427 31.195 29.762 0.010 0.000 1.790 73 H HN 0.060 nan 8.280 nan 0.000 0.556 74 C N -0.518 118.850 119.300 0.114 0.000 2.697 74 C HA 0.721 5.181 4.460 0.000 0.000 0.267 74 C C 0.945 175.976 174.990 0.068 0.000 1.278 74 C CA 0.392 59.451 59.018 0.068 0.000 1.708 74 C CB -1.210 26.553 27.740 0.038 0.000 1.860 74 C HN 0.908 nan 8.230 nan 0.000 0.589 75 G N -0.154 108.700 108.800 0.089 0.000 2.338 75 G HA2 0.510 4.470 3.960 0.000 0.000 0.295 75 G HA3 0.510 4.470 3.960 0.000 0.000 0.295 75 G C -1.909 173.022 174.900 0.052 0.000 1.461 75 G CA -0.689 44.445 45.100 0.057 0.000 0.817 75 G HN 0.254 nan 8.290 nan 0.000 0.556 76 I N 0.360 120.946 120.570 0.026 0.000 2.499 76 I HA 0.455 4.625 4.170 0.000 0.000 0.288 76 I C -0.487 175.629 176.117 -0.001 0.000 1.048 76 I CA -1.114 60.188 61.300 0.003 0.000 1.062 76 I CB 2.325 40.321 38.000 -0.007 0.000 1.238 76 I HN 0.237 nan 8.210 nan 0.000 0.426 77 V N 7.315 127.227 119.914 -0.004 0.000 2.347 77 V HA 0.477 4.597 4.120 0.000 0.000 0.280 77 V C -0.263 175.802 176.094 -0.049 0.000 1.021 77 V CA -0.499 61.791 62.300 -0.017 0.000 0.847 77 V CB 1.916 33.756 31.823 0.028 0.000 0.990 77 V HN 0.523 nan 8.190 nan 0.000 0.444 78 I N 4.643 125.160 120.570 -0.087 0.000 2.533 78 I HA 0.531 4.701 4.170 0.000 0.000 0.290 78 I C -0.790 175.222 176.117 -0.175 0.000 1.056 78 I CA -0.506 60.737 61.300 -0.095 0.000 1.057 78 I CB 1.932 39.899 38.000 -0.055 0.000 1.240 78 I HN 0.583 nan 8.210 nan 0.000 0.423 79 N N 9.180 127.793 118.700 -0.145 0.000 2.609 79 N HA 0.420 5.160 4.740 0.000 0.000 0.234 79 N C -2.228 173.241 175.510 -0.069 0.000 1.001 79 N CA -2.465 50.478 53.050 -0.179 0.000 0.926 79 N CB 1.415 39.847 38.487 -0.091 0.000 1.130 79 N HN 0.325 nan 8.380 nan 0.000 0.510 80 P HA 0.087 nan 4.420 nan 0.000 0.233 80 P C 0.528 177.839 177.300 0.019 0.000 1.167 80 P CA 0.596 63.708 63.100 0.020 0.000 0.770 80 P CB 0.190 31.912 31.700 0.038 0.000 0.837 81 A N 0.656 123.490 122.820 0.023 0.000 5.584 81 A HA -0.295 4.025 4.320 0.000 0.000 0.303 81 A C 2.026 179.601 177.584 -0.015 0.000 1.923 81 A CA 1.837 53.889 52.037 0.025 0.000 0.717 81 A CB -2.189 16.783 19.000 -0.046 0.000 1.281 81 A HN 0.308 nan 8.150 nan 0.000 0.379 82 A N -2.375 120.397 122.820 -0.079 0.000 1.978 82 A HA 0.004 4.325 4.320 0.000 0.000 0.220 82 A C 1.836 179.415 177.584 -0.008 0.000 1.170 82 A CA 2.338 54.369 52.037 -0.010 0.000 0.636 82 A CB -0.849 18.082 19.000 -0.116 0.000 0.810 82 A HN 1.021 nan 8.150 nan 0.000 0.448 83 Y N 0.467 120.772 120.300 0.007 0.000 2.497 83 Y HA -0.159 4.391 4.550 0.000 0.000 0.292 83 Y C 2.785 178.664 175.900 -0.036 0.000 1.137 83 Y CA 0.395 58.493 58.100 -0.004 0.000 1.285 83 Y CB -0.172 38.274 38.460 -0.022 0.000 0.991 83 Y HN 0.312 nan 8.280 nan 0.000 0.556 84 S N -0.630 115.042 115.700 -0.046 0.000 2.374 84 S HA -0.222 4.248 4.470 0.000 0.000 0.227 84 S C 1.337 175.825 174.600 -0.186 0.000 1.037 84 S CA 1.537 59.618 58.200 -0.199 0.000 1.024 84 S CB -0.360 62.576 63.200 -0.440 0.000 0.861 84 S HN 0.590 nan 8.310 nan 0.000 0.456 85 H N 0.344 119.547 119.070 0.222 0.000 2.544 85 H HA 0.156 4.712 4.556 0.000 0.000 0.269 85 H C 2.251 177.814 175.328 0.392 0.000 0.970 85 H CA 1.588 57.782 56.048 0.243 0.000 1.219 85 H CB -0.274 29.627 29.762 0.231 0.000 1.421 85 H HN 0.635 nan 8.280 nan 0.000 0.555 86 T N -3.439 111.378 114.554 0.438 0.000 2.955 86 T HA 0.114 4.464 4.350 0.000 0.000 0.251 86 T C 0.992 175.796 174.700 0.174 0.000 1.002 86 T CA -0.175 62.145 62.100 0.367 0.000 0.970 86 T CB 0.047 69.076 68.868 0.269 0.000 1.091 86 T HN 0.031 nan 8.240 nan 0.000 0.495 87 S N 1.535 117.314 115.700 0.132 0.000 2.464 87 S HA 0.438 4.908 4.470 0.000 0.000 0.313 87 S C 1.167 175.608 174.600 -0.264 0.000 1.078 87 S CA -0.622 57.522 58.200 -0.094 0.000 1.096 87 S CB 0.354 63.499 63.200 -0.092 0.000 1.032 87 S HN 0.254 nan 8.310 nan 0.000 0.498 88 V N 5.394 125.023 119.914 -0.474 0.000 2.515 88 V HA -0.119 4.001 4.120 0.000 0.000 0.250 88 V C 2.670 178.636 176.094 -0.213 0.000 1.058 88 V CA 2.061 64.085 62.300 -0.459 0.000 1.064 88 V CB -1.142 30.413 31.823 -0.447 0.000 0.675 88 V HN 0.889 nan 8.190 nan 0.000 0.461 89 A N 0.056 122.763 122.820 -0.188 0.000 1.902 89 A HA -0.162 4.158 4.320 0.000 0.000 0.217 89 A C 2.183 179.698 177.584 -0.115 0.000 1.181 89 A CA 1.839 53.793 52.037 -0.139 0.000 0.623 89 A CB -0.485 18.417 19.000 -0.163 0.000 0.818 89 A HN 0.499 nan 8.150 nan 0.000 0.443 90 I N -0.781 119.715 120.570 -0.124 0.000 2.353 90 I HA -0.180 3.990 4.170 0.000 0.000 0.248 90 I C 2.367 178.466 176.117 -0.030 0.000 1.119 90 I CA 0.839 62.090 61.300 -0.081 0.000 1.417 90 I CB -0.163 37.797 38.000 -0.067 0.000 1.078 90 I HN 0.419 nan 8.210 nan 0.000 0.421 91 L N 0.850 122.063 121.223 -0.017 0.000 2.012 91 L HA -0.260 4.080 4.340 0.000 0.000 0.210 91 L C 1.900 178.780 176.870 0.017 0.000 1.073 91 L CA 2.088 56.942 54.840 0.023 0.000 0.748 91 L CB -0.812 41.281 42.059 0.056 0.000 0.891 91 L HN 0.162 nan 8.230 nan 0.000 0.431 92 D N -0.147 120.250 120.400 -0.006 0.000 2.144 92 D HA -0.120 4.520 4.640 0.000 0.000 0.199 92 D C 2.205 178.530 176.300 0.043 0.000 0.984 92 D CA 1.471 55.478 54.000 0.011 0.000 0.834 92 D CB -0.186 40.611 40.800 -0.006 0.000 0.955 92 D HN 0.529 nan 8.370 nan 0.000 0.465 93 A N 0.613 123.460 122.820 0.044 0.000 1.877 93 A HA -0.120 4.200 4.320 0.000 0.000 0.216 93 A C 2.365 180.003 177.584 0.089 0.000 1.186 93 A CA 0.918 53.015 52.037 0.100 0.000 0.620 93 A CB -0.811 18.183 19.000 -0.011 0.000 0.822 93 A HN 0.222 nan 8.150 nan 0.000 0.443 94 L N -0.190 121.061 121.223 0.046 0.000 2.131 94 L HA -0.179 4.161 4.340 0.000 0.000 0.210 94 L C 2.039 178.936 176.870 0.045 0.000 1.092 94 L CA 0.924 55.791 54.840 0.044 0.000 0.759 94 L CB -0.611 41.466 42.059 0.031 0.000 0.903 94 L HN 0.350 nan 8.230 nan 0.000 0.435 95 N N -0.364 118.362 118.700 0.043 0.000 2.309 95 N HA -0.141 4.599 4.740 0.000 0.000 0.182 95 N C 1.922 177.452 175.510 0.034 0.000 1.018 95 N CA 1.762 54.834 53.050 0.037 0.000 0.876 95 N CB -0.341 38.166 38.487 0.034 0.000 0.972 95 N HN 0.437 nan 8.380 nan 0.000 0.434 96 T N -2.952 111.627 114.554 0.042 0.000 3.072 96 T HA -0.009 4.341 4.350 0.000 0.000 0.266 96 T C 1.278 175.995 174.700 0.029 0.000 1.127 96 T CA 0.271 62.386 62.100 0.026 0.000 1.107 96 T CB -0.667 68.209 68.868 0.013 0.000 0.910 96 T HN 0.086 nan 8.240 nan 0.000 0.513 97 C N 3.577 122.902 119.300 0.041 0.000 2.874 97 C HA 0.267 4.727 4.460 0.000 0.000 0.523 97 C C 0.333 175.341 174.990 0.030 0.000 1.234 97 C CA -1.613 57.430 59.018 0.040 0.000 1.485 97 C CB -2.159 25.609 27.740 0.047 0.000 1.916 97 C HN 0.494 nan 8.230 nan 0.000 0.630 98 D N 1.160 121.574 120.400 0.023 0.000 2.520 98 D HA 0.207 4.847 4.640 0.000 0.000 0.243 98 D C 1.338 177.649 176.300 0.019 0.000 1.160 98 D CA 1.756 55.767 54.000 0.019 0.000 0.877 98 D CB 0.623 41.431 40.800 0.013 0.000 1.150 98 D HN 0.737 nan 8.370 nan 0.000 0.494 99 G N 1.962 110.773 108.800 0.018 0.000 2.212 99 G HA2 -0.312 3.648 3.960 0.000 0.000 0.266 99 G HA3 -0.312 3.648 3.960 0.000 0.000 0.266 99 G C 0.289 175.201 174.900 0.020 0.000 0.978 99 G CA 0.122 45.232 45.100 0.017 0.000 0.632 99 G HN 0.486 nan 8.290 nan 0.000 0.537 100 L N 2.780 124.018 121.223 0.025 0.000 2.290 100 L HA 0.618 4.958 4.340 0.000 0.000 0.284 100 L C -1.766 175.119 176.870 0.024 0.000 1.078 100 L CA -2.209 52.648 54.840 0.029 0.000 0.815 100 L CB 0.555 42.637 42.059 0.037 0.000 1.162 100 L HN -0.070 nan 8.230 nan 0.000 0.435 101 P HA 0.145 nan 4.420 nan 0.000 0.268 101 P C -1.305 176.005 177.300 0.016 0.000 1.204 101 P CA -0.011 63.098 63.100 0.016 0.000 0.768 101 P CB 0.782 32.489 31.700 0.012 0.000 0.842 102 V N 4.450 124.371 119.914 0.011 0.000 2.577 102 V HA 0.343 4.463 4.120 0.000 0.000 0.303 102 V C -0.201 175.892 176.094 -0.002 0.000 1.042 102 V CA -0.620 61.683 62.300 0.006 0.000 0.872 102 V CB 2.418 34.247 31.823 0.009 0.000 0.998 102 V HN 0.208 nan 8.190 nan 0.000 0.423 103 V N 3.811 123.718 119.914 -0.013 0.000 2.531 103 V HA 0.455 4.575 4.120 0.000 0.000 0.301 103 V C -0.127 175.930 176.094 -0.062 0.000 1.034 103 V CA -0.630 61.656 62.300 -0.024 0.000 0.865 103 V CB 1.926 33.742 31.823 -0.013 0.000 0.995 103 V HN 0.954 nan 8.190 nan 0.000 0.424 104 E N 3.578 123.732 120.200 -0.076 0.000 2.249 104 E HA 0.624 4.974 4.350 0.000 0.000 0.280 104 E C -1.583 174.878 176.600 -0.232 0.000 1.016 104 E CA -0.365 55.944 56.400 -0.151 0.000 0.830 104 E CB 1.804 31.445 29.700 -0.098 0.000 1.081 104 E HN 0.479 nan 8.360 nan 0.000 0.395 105 V N 5.294 124.963 119.914 -0.408 0.000 2.588 105 V HA 0.285 4.405 4.120 0.000 0.000 0.304 105 V C -0.833 174.872 176.094 -0.648 0.000 1.042 105 V CA -0.832 61.195 62.300 -0.456 0.000 0.877 105 V CB 1.787 33.245 31.823 -0.610 0.000 0.996 105 V HN 0.699 nan 8.190 nan 0.000 0.425 106 H N 4.798 123.817 119.070 -0.085 0.000 2.505 106 H HA 0.482 5.038 4.556 0.000 0.000 0.338 106 H C 0.826 176.166 175.328 0.019 0.000 1.057 106 H CA -0.497 55.543 56.048 -0.013 0.000 1.202 106 H CB 2.453 32.219 29.762 0.007 0.000 1.466 106 H HN 0.512 nan 8.280 nan 0.000 0.499 107 I N 1.426 122.113 120.570 0.194 0.000 2.163 107 I HA -0.222 3.948 4.170 0.000 0.000 0.243 107 I C 1.384 177.568 176.117 0.112 0.000 1.085 107 I CA 1.152 62.570 61.300 0.197 0.000 1.347 107 I CB 0.019 38.233 38.000 0.358 0.000 1.044 107 I HN 0.414 nan 8.210 nan 0.000 0.408 108 S N 0.987 116.733 115.700 0.077 0.000 2.632 108 S HA 0.142 4.613 4.470 0.000 0.000 0.271 108 S C 0.137 174.728 174.600 -0.015 0.000 1.260 108 S CA -0.750 57.412 58.200 -0.062 0.000 1.010 108 S CB 1.226 64.290 63.200 -0.227 0.000 0.965 108 S HN 0.226 nan 8.310 nan 0.000 0.534 109 N N 1.802 120.474 118.700 -0.047 0.000 2.555 109 N HA 0.115 4.855 4.740 0.000 0.000 0.244 109 N C 1.187 176.622 175.510 -0.125 0.000 1.114 109 N CA -0.778 52.252 53.050 -0.033 0.000 0.963 109 N CB -0.492 37.999 38.487 0.007 0.000 1.276 109 N HN 0.783 nan 8.380 nan 0.000 0.510 110 I N 0.142 120.563 120.570 -0.247 0.000 2.399 110 I HA -0.236 3.934 4.170 0.000 0.000 0.254 110 I C 1.026 176.917 176.117 -0.376 0.000 1.146 110 I CA 1.242 62.334 61.300 -0.348 0.000 1.412 110 I CB -0.354 37.363 38.000 -0.473 0.000 1.076 110 I HN 0.351 nan 8.210 nan 0.000 0.432 111 H N 1.385 120.364 119.070 -0.152 0.000 2.546 111 H HA 0.011 4.567 4.556 0.000 0.000 0.277 111 H C 1.409 176.572 175.328 -0.275 0.000 1.004 111 H CA 1.034 56.889 56.048 -0.323 0.000 1.231 111 H CB -0.107 29.504 29.762 -0.251 0.000 1.382 111 H HN 0.669 nan 8.280 nan 0.000 0.580 112 Q N 0.181 119.943 119.800 -0.063 0.000 2.319 112 Q HA 0.142 4.482 4.340 0.000 0.000 0.202 112 Q C 0.711 176.703 176.000 -0.014 0.000 0.896 112 Q CA -0.055 55.729 55.803 -0.032 0.000 0.942 112 Q CB 0.992 29.710 28.738 -0.033 0.000 1.083 112 Q HN 0.335 nan 8.270 nan 0.000 0.510 113 R N 0.374 120.866 120.500 -0.013 0.000 2.917 113 R HA 0.280 4.620 4.340 0.000 0.000 0.220 113 R C -0.307 175.920 176.300 -0.120 0.000 1.485 113 R CA -0.868 55.180 56.100 -0.086 0.000 1.037 113 R CB 0.434 30.632 30.300 -0.170 0.000 1.929 113 R HN -0.022 nan 8.270 nan 0.000 0.526 114 E N 1.653 121.630 120.200 -0.372 0.000 2.437 114 E HA -0.038 4.312 4.350 0.000 0.000 0.263 114 E C -1.843 174.259 176.600 -0.830 0.000 1.030 114 E CA -0.735 55.330 56.400 -0.558 0.000 0.934 114 E CB 0.124 29.307 29.700 -0.860 0.000 0.943 114 E HN 0.255 nan 8.360 nan 0.000 0.444 115 P HA -0.177 nan 4.420 nan 0.000 0.219 115 P C 0.726 177.624 177.300 -0.669 0.000 1.146 115 P CA 1.071 63.537 63.100 -1.058 0.000 0.808 115 P CB -0.050 31.382 31.700 -0.446 0.000 0.779 116 F N -0.936 118.796 119.950 -0.364 0.000 2.502 116 F HA 0.065 4.592 4.527 0.000 0.000 0.298 116 F C 1.667 177.219 175.800 -0.414 0.000 1.111 116 F CA 0.533 58.377 58.000 -0.261 0.000 1.445 116 F CB -1.203 37.696 39.000 -0.169 0.000 1.081 116 F HN -0.225 nan 8.300 nan 0.000 0.558 117 R N -0.333 119.673 120.500 -0.823 0.000 2.297 117 R HA 0.093 4.433 4.340 0.000 0.000 0.197 117 R C 1.484 177.591 176.300 -0.322 0.000 0.943 117 R CA 0.505 56.049 56.100 -0.928 0.000 1.038 117 R CB -0.618 29.245 30.300 -0.728 0.000 0.957 117 R HN 0.537 nan 8.270 nan 0.000 0.484 118 H N -0.935 117.977 119.070 -0.264 0.000 2.423 118 H HA -0.045 4.511 4.556 0.000 0.000 0.297 118 H C 0.693 176.037 175.328 0.025 0.000 1.075 118 H CA 0.418 56.403 56.048 -0.106 0.000 1.342 118 H CB 0.192 29.943 29.762 -0.019 0.000 1.395 118 H HN 0.136 nan 8.280 nan 0.000 0.530 119 H N 0.658 119.788 119.070 0.100 0.000 2.458 119 H HA 0.274 4.830 4.556 0.000 0.000 0.330 119 H C -0.907 174.503 175.328 0.137 0.000 1.111 119 H CA -0.279 55.807 56.048 0.064 0.000 1.245 119 H CB 1.708 31.448 29.762 -0.037 0.000 1.456 119 H HN 0.048 nan 8.280 nan 0.000 0.488 120 S N 4.451 119.753 115.700 -0.664 0.000 2.605 120 S HA 0.183 4.653 4.470 0.000 0.000 0.308 120 S C 0.156 174.350 174.600 -0.676 0.000 1.113 120 S CA -0.652 57.267 58.200 -0.469 0.000 1.049 120 S CB 0.507 63.630 63.200 -0.129 0.000 1.001 120 S HN 0.635 nan 8.310 nan 0.000 0.480 121 Y N 3.233 123.339 120.300 -0.323 0.000 2.293 121 Y HA -0.095 4.455 4.550 0.000 0.000 0.291 121 Y C 2.356 178.229 175.900 -0.045 0.000 1.137 121 Y CA 1.296 59.346 58.100 -0.083 0.000 1.202 121 Y CB -0.087 38.407 38.460 0.057 0.000 0.990 121 Y HN 0.596 nan 8.280 nan 0.000 0.537 122 V N -1.131 118.840 119.914 0.095 0.000 2.594 122 V HA -0.274 3.846 4.120 0.000 0.000 0.253 122 V C 2.054 178.173 176.094 0.041 0.000 1.069 122 V CA 2.006 64.344 62.300 0.064 0.000 1.082 122 V CB -0.663 31.183 31.823 0.040 0.000 0.680 122 V HN 0.345 nan 8.190 nan 0.000 0.469 123 S N -0.666 115.044 115.700 0.017 0.000 2.442 123 S HA -0.250 4.220 4.470 0.000 0.000 0.236 123 S C 1.922 176.543 174.600 0.035 0.000 1.007 123 S CA 1.089 59.304 58.200 0.025 0.000 0.965 123 S CB -0.261 62.949 63.200 0.017 0.000 0.773 123 S HN 0.610 nan 8.310 nan 0.000 0.504 124 Q N 0.307 120.137 119.800 0.051 0.000 2.291 124 Q HA 0.027 4.367 4.340 0.000 0.000 0.205 124 Q C 2.194 178.230 176.000 0.060 0.000 0.970 124 Q CA 0.958 56.803 55.803 0.071 0.000 0.876 124 Q CB 0.082 28.889 28.738 0.115 0.000 0.935 124 Q HN 0.288 nan 8.270 nan 0.000 0.455 125 R N -0.408 120.125 120.500 0.054 0.000 2.225 125 R HA 0.330 4.671 4.340 0.000 0.000 0.194 125 R C -0.225 176.093 176.300 0.031 0.000 0.949 125 R CA 0.689 56.815 56.100 0.043 0.000 1.088 125 R CB -0.198 30.128 30.300 0.044 0.000 1.106 125 R HN 0.057 nan 8.270 nan 0.000 0.566 126 A N 1.719 124.555 122.820 0.027 0.000 2.565 126 A HA 0.006 4.326 4.320 0.000 0.000 0.237 126 A C 0.248 177.842 177.584 0.017 0.000 1.053 126 A CA 0.443 52.490 52.037 0.016 0.000 0.755 126 A CB 0.046 19.051 19.000 0.009 0.000 0.980 126 A HN 0.508 nan 8.150 nan 0.000 0.506 127 D N 1.980 122.388 120.400 0.012 0.000 2.084 127 D HA -0.032 4.608 4.640 0.000 0.000 0.194 127 D C 1.048 177.354 176.300 0.010 0.000 0.990 127 D CA 2.067 56.073 54.000 0.011 0.000 0.826 127 D CB -0.017 40.788 40.800 0.008 0.000 0.971 127 D HN 0.687 nan 8.370 nan 0.000 0.453 128 G N -0.279 108.525 108.800 0.008 0.000 2.542 128 G HA2 0.508 4.468 3.960 0.000 0.000 0.311 128 G HA3 0.508 4.468 3.960 0.000 0.000 0.311 128 G C -1.169 173.738 174.900 0.011 0.000 1.298 128 G CA -0.369 44.736 45.100 0.009 0.000 0.973 128 G HN -0.026 nan 8.290 nan 0.000 0.487 129 V N 1.437 121.367 119.914 0.026 0.000 2.483 129 V HA 0.506 4.626 4.120 0.000 0.000 0.297 129 V C -0.460 175.672 176.094 0.064 0.000 1.027 129 V CA -0.744 61.582 62.300 0.044 0.000 0.855 129 V CB 1.683 33.555 31.823 0.081 0.000 0.995 129 V HN 0.570 nan 8.190 nan 0.000 0.424 130 V N 3.964 123.914 119.914 0.059 0.000 2.378 130 V HA 0.873 4.993 4.120 0.000 0.000 0.288 130 V C 0.233 176.395 176.094 0.113 0.000 1.016 130 V CA -0.303 62.054 62.300 0.094 0.000 0.840 130 V CB 1.544 33.435 31.823 0.114 0.000 0.994 130 V HN 1.028 nan 8.190 nan 0.000 0.431 131 A N 3.218 126.132 122.820 0.156 0.000 2.386 131 A HA 0.800 5.120 4.320 0.000 0.000 0.311 131 A C 0.843 178.506 177.584 0.132 0.000 1.068 131 A CA -0.036 52.106 52.037 0.175 0.000 0.743 131 A CB 1.553 20.673 19.000 0.200 0.000 1.258 131 A HN 1.998 nan 8.150 nan 0.000 0.429 132 G N -0.189 108.673 108.800 0.104 0.000 2.153 132 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 132 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 132 G C 0.620 175.568 174.900 0.079 0.000 0.994 132 G CA 0.534 45.676 45.100 0.070 0.000 0.698 132 G HN 1.232 nan 8.290 nan 0.000 0.521 133 C N 0.798 120.156 119.300 0.097 0.000 2.688 133 C HA 0.625 5.085 4.460 0.000 0.000 0.297 133 C C 2.003 177.013 174.990 0.033 0.000 1.308 133 C CA 0.267 59.345 59.018 0.101 0.000 1.726 133 C CB -1.330 26.533 27.740 0.205 0.000 1.982 133 C HN 1.954 nan 8.230 nan 0.000 0.604 134 G N 1.397 110.227 108.800 0.050 0.000 2.645 134 G HA2 -0.243 3.717 3.960 0.000 0.000 0.246 134 G HA3 -0.243 3.717 3.960 0.000 0.000 0.246 134 G C 0.733 175.692 174.900 0.098 0.000 1.322 134 G CA 0.441 45.579 45.100 0.063 0.000 0.898 134 G HN 1.000 nan 8.290 nan 0.000 0.573 135 V N -1.822 118.166 119.914 0.124 0.000 2.913 135 V HA -0.011 4.109 4.120 0.000 0.000 0.260 135 V C 2.429 178.596 176.094 0.122 0.000 1.098 135 V CA 2.866 65.296 62.300 0.216 0.000 1.121 135 V CB -0.477 31.409 31.823 0.104 0.000 0.714 135 V HN 0.877 nan 8.190 nan 0.000 0.487 136 Q N 1.350 121.110 119.800 -0.066 0.000 2.226 136 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 136 Q C 2.151 177.815 176.000 -0.560 0.000 0.975 136 Q CA 1.833 57.449 55.803 -0.312 0.000 0.866 136 Q CB -0.613 27.891 28.738 -0.390 0.000 0.915 136 Q HN 0.731 nan 8.270 nan 0.000 0.440 137 G N -0.562 108.049 108.800 -0.315 0.000 2.462 137 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 137 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 137 G C 0.723 175.545 174.900 -0.129 0.000 1.121 137 G CA 0.705 45.678 45.100 -0.211 0.000 0.758 137 G HN 0.409 nan 8.290 nan 0.000 0.559 138 Y N 0.231 120.480 120.300 -0.086 0.000 2.242 138 Y HA -0.049 4.501 4.550 0.000 0.000 0.291 138 Y C 2.944 178.843 175.900 -0.001 0.000 1.137 138 Y CA 0.761 58.856 58.100 -0.008 0.000 1.181 138 Y CB -0.271 38.214 38.460 0.042 0.000 0.989 138 Y HN 0.065 nan 8.280 nan 0.000 0.527 139 V N -0.475 119.484 119.914 0.075 0.000 2.358 139 V HA -0.299 3.821 4.120 0.000 0.000 0.246 139 V C 2.053 178.246 176.094 0.164 0.000 1.047 139 V CA 1.733 64.072 62.300 0.065 0.000 1.035 139 V CB -0.862 30.943 31.823 -0.030 0.000 0.658 139 V HN 0.392 nan 8.190 nan 0.000 0.452 140 F N 0.965 120.957 119.950 0.070 0.000 2.126 140 F HA -0.159 4.368 4.527 0.000 0.000 0.299 140 F C 2.505 178.315 175.800 0.016 0.000 1.096 140 F CA 0.933 58.955 58.000 0.037 0.000 1.255 140 F CB -0.827 38.187 39.000 0.023 0.000 0.997 140 F HN 0.307 nan 8.300 nan 0.000 0.479 141 G N 0.178 109.086 108.800 0.180 0.000 2.421 141 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 141 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 141 G C 1.677 176.624 174.900 0.078 0.000 1.171 141 G CA 1.007 46.158 45.100 0.086 0.000 0.775 141 G HN 0.210 nan 8.290 nan 0.000 0.543 142 V N 0.904 120.881 119.914 0.104 0.000 2.332 142 V HA -0.201 3.919 4.120 0.000 0.000 0.248 142 V C 2.719 178.821 176.094 0.012 0.000 1.055 142 V CA 2.270 64.616 62.300 0.077 0.000 1.038 142 V CB -0.512 31.381 31.823 0.116 0.000 0.651 142 V HN 0.498 nan 8.190 nan 0.000 0.450 143 E N -0.134 120.095 120.200 0.048 0.000 2.077 143 E HA -0.281 4.069 4.350 0.000 0.000 0.193 143 E C 2.402 178.961 176.600 -0.067 0.000 0.989 143 E CA 1.358 57.741 56.400 -0.028 0.000 0.800 143 E CB -0.199 29.568 29.700 0.112 0.000 0.746 143 E HN 0.332 nan 8.360 nan 0.000 0.452 144 R N 1.029 121.528 120.500 -0.002 0.000 2.092 144 R HA -0.083 4.257 4.340 0.000 0.000 0.231 144 R C 2.058 178.340 176.300 -0.030 0.000 1.119 144 R CA 0.914 57.005 56.100 -0.016 0.000 0.970 144 R CB -0.290 30.015 30.300 0.008 0.000 0.864 144 R HN 0.109 nan 8.270 nan 0.000 0.440 145 I N 0.650 121.206 120.570 -0.024 0.000 2.226 145 I HA -0.153 4.017 4.170 0.000 0.000 0.245 145 I C 2.181 178.265 176.117 -0.055 0.000 1.100 145 I CA 1.562 62.849 61.300 -0.022 0.000 1.374 145 I CB -1.509 36.490 38.000 -0.000 0.000 1.057 145 I HN 0.266 nan 8.210 nan 0.000 0.413 146 A N 0.915 123.661 122.820 -0.124 0.000 1.908 146 A HA -0.155 4.165 4.320 0.000 0.000 0.218 146 A C 2.564 180.068 177.584 -0.134 0.000 1.181 146 A CA 2.145 54.064 52.037 -0.197 0.000 0.627 146 A CB -0.765 17.894 19.000 -0.569 0.000 0.818 146 A HN 0.426 nan 8.150 nan 0.000 0.445 147 A N -0.473 122.277 122.820 -0.117 0.000 1.898 147 A HA 0.030 4.350 4.320 0.000 0.000 0.216 147 A C 2.163 179.729 177.584 -0.030 0.000 1.181 147 A CA 1.412 53.415 52.037 -0.057 0.000 0.620 147 A CB -0.525 18.449 19.000 -0.043 0.000 0.819 147 A HN 0.466 nan 8.150 nan 0.000 0.442 148 L N -0.931 120.276 121.223 -0.027 0.000 2.109 148 L HA -0.124 4.216 4.340 0.000 0.000 0.207 148 L C 3.045 179.911 176.870 -0.007 0.000 1.086 148 L CA 0.944 55.776 54.840 -0.012 0.000 0.760 148 L CB -0.472 41.583 42.059 -0.007 0.000 0.910 148 L HN 0.425 nan 8.230 nan 0.000 0.437 149 A N 0.276 123.090 122.820 -0.010 0.000 1.930 149 A HA 0.057 4.377 4.320 0.000 0.000 0.217 149 A C 1.661 179.246 177.584 0.002 0.000 1.175 149 A CA 0.974 53.010 52.037 -0.001 0.000 0.627 149 A CB -1.127 17.873 19.000 0.000 0.000 0.815 149 A HN 0.367 nan 8.150 nan 0.000 0.443 150 G N 0.000 108.799 108.800 -0.001 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 150 G CA 0.000 45.105 45.100 0.008 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925