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 3ccm_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.822 174.900 -0.129 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 2 I N -1.768 118.698 120.570 -0.174 0.000 3.078 2 I HA 0.848 5.018 4.170 0.000 0.000 0.318 2 I C -0.083 175.892 176.117 -0.237 0.000 1.016 2 I CA -0.622 60.531 61.300 -0.246 0.000 1.130 2 I CB 1.851 39.622 38.000 -0.381 0.000 1.397 2 I HN 0.360 nan 8.210 nan 0.000 0.570 3 S N 0.884 116.442 115.700 -0.236 0.000 2.570 3 S HA 0.491 4.961 4.470 0.000 0.000 0.286 3 S C -1.116 173.367 174.600 -0.195 0.000 1.099 3 S CA -0.429 57.655 58.200 -0.193 0.000 0.913 3 S CB 1.164 64.319 63.200 -0.076 0.000 1.085 3 S HN 0.461 nan 8.310 nan 0.000 0.480 4 Y N 2.082 122.369 120.300 -0.022 0.000 2.802 4 Y HA -0.050 4.500 4.550 0.000 0.000 0.333 4 Y C 1.912 177.790 175.900 -0.037 0.000 1.244 4 Y CA 0.224 58.321 58.100 -0.005 0.000 1.558 4 Y CB 0.146 38.605 38.460 -0.001 0.000 1.233 4 Y HN 0.743 nan 8.280 nan 0.000 0.547 5 S N 0.751 116.499 115.700 0.081 0.000 2.631 5 S HA 0.263 4.733 4.470 0.000 0.000 0.217 5 S C 0.088 174.648 174.600 -0.067 0.000 0.958 5 S CA -0.238 57.970 58.200 0.014 0.000 0.920 5 S CB -0.251 62.989 63.200 0.067 0.000 0.776 5 S HN 0.281 nan 8.310 nan 0.000 0.517 6 V N 1.323 121.168 119.914 -0.115 0.000 2.841 6 V HA 0.361 4.481 4.120 0.000 0.000 0.310 6 V C -0.264 175.777 176.094 -0.089 0.000 1.090 6 V CA -1.084 61.108 62.300 -0.179 0.000 0.930 6 V CB 2.086 33.643 31.823 -0.443 0.000 1.014 6 V HN 0.311 nan 8.190 nan 0.000 0.425 7 E N 1.997 122.155 120.200 -0.070 0.000 2.418 7 E HA 0.496 4.846 4.350 0.000 0.000 0.261 7 E C -0.154 176.406 176.600 -0.067 0.000 1.070 7 E CA 0.113 56.482 56.400 -0.052 0.000 0.931 7 E CB 1.054 30.731 29.700 -0.038 0.000 0.954 7 E HN 0.855 nan 8.360 nan 0.000 0.439 8 A N 2.865 125.644 122.820 -0.069 0.000 2.497 8 A HA 0.161 4.481 4.320 0.000 0.000 0.280 8 A C -1.270 176.278 177.584 -0.060 0.000 1.065 8 A CA -0.827 51.161 52.037 -0.081 0.000 0.781 8 A CB 1.168 20.084 19.000 -0.139 0.000 1.289 8 A HN 0.566 nan 8.150 nan 0.000 0.415 9 D N 4.823 125.201 120.400 -0.037 0.000 2.342 9 D HA 0.224 4.864 4.640 0.000 0.000 0.260 9 D C -0.779 175.522 176.300 0.002 0.000 1.278 9 D CA -1.577 52.414 54.000 -0.014 0.000 0.910 9 D CB 1.067 41.866 40.800 -0.002 0.000 1.079 9 D HN 0.266 nan 8.370 nan 0.000 0.496 10 P HA -0.158 nan 4.420 nan 0.000 0.220 10 P C 0.367 177.731 177.300 0.107 0.000 1.144 10 P CA 0.813 63.934 63.100 0.035 0.000 0.800 10 P CB 0.456 32.164 31.700 0.014 0.000 0.772 11 D N -0.438 120.017 120.400 0.091 0.000 2.277 11 D HA -0.044 4.596 4.640 0.000 0.000 0.208 11 D C 1.575 178.031 176.300 0.260 0.000 0.962 11 D CA 1.608 55.681 54.000 0.121 0.000 0.865 11 D CB -0.246 40.588 40.800 0.056 0.000 0.939 11 D HN 0.350 nan 8.370 nan 0.000 0.510 12 T N -3.772 110.911 114.554 0.215 0.000 3.170 12 T HA 0.235 4.585 4.350 0.000 0.000 0.288 12 T C 0.393 175.040 174.700 -0.089 0.000 0.992 12 T CA -0.436 61.773 62.100 0.182 0.000 0.909 12 T CB 0.845 69.757 68.868 0.074 0.000 1.133 12 T HN -0.146 nan 8.240 nan 0.000 0.530 13 T N 0.898 115.402 114.554 -0.082 0.000 2.868 13 T HA 0.739 5.089 4.350 0.000 0.000 0.306 13 T C -1.868 172.719 174.700 -0.188 0.000 1.224 13 T CA -0.223 61.728 62.100 -0.249 0.000 1.012 13 T CB 1.668 70.454 68.868 -0.137 0.000 1.221 13 T HN 0.523 nan 8.240 nan 0.000 0.499 14 A N 2.813 125.498 122.820 -0.225 0.000 2.401 14 A HA 0.879 5.199 4.320 0.000 0.000 0.310 14 A C -0.816 176.714 177.584 -0.090 0.000 1.075 14 A CA -0.743 51.236 52.037 -0.098 0.000 0.746 14 A CB 1.363 20.319 19.000 -0.073 0.000 1.277 14 A HN 0.777 nan 8.150 nan 0.000 0.425 15 K N -0.082 120.274 120.400 -0.073 0.000 2.313 15 K HA 0.899 5.219 4.320 0.000 0.000 0.235 15 K C -0.641 176.004 176.600 0.076 0.000 1.035 15 K CA -0.544 55.698 56.287 -0.076 0.000 0.868 15 K CB 2.457 34.737 32.500 -0.368 0.000 1.232 15 K HN 1.172 nan 8.250 nan 0.000 0.459 16 A N 1.074 124.022 122.820 0.214 0.000 2.590 16 A HA 0.635 4.955 4.320 0.000 0.000 0.294 16 A C -1.686 176.019 177.584 0.202 0.000 1.046 16 A CA -0.726 51.423 52.037 0.186 0.000 0.684 16 A CB 1.259 20.319 19.000 0.100 0.000 1.279 16 A HN 0.577 nan 8.150 nan 0.000 0.415 17 M N 1.381 121.036 119.600 0.092 0.000 2.520 17 M HA 0.499 4.979 4.480 0.000 0.000 0.283 17 M C -1.616 174.659 176.300 -0.042 0.000 1.237 17 M CA -0.352 54.945 55.300 -0.006 0.000 0.885 17 M CB 2.342 34.891 32.600 -0.085 0.000 1.727 17 M HN 0.627 nan 8.290 nan 0.000 0.468 18 L N 2.301 123.475 121.223 -0.083 0.000 2.334 18 L HA 0.653 4.993 4.340 0.000 0.000 0.276 18 L C -0.526 176.301 176.870 -0.072 0.000 1.014 18 L CA -1.008 53.779 54.840 -0.088 0.000 0.815 18 L CB 1.495 43.465 42.059 -0.148 0.000 1.268 18 L HN 0.555 nan 8.230 nan 0.000 0.428 19 R N 2.112 122.580 120.500 -0.054 0.000 2.534 19 R HA 0.261 4.601 4.340 0.000 0.000 0.301 19 R C -0.492 175.786 176.300 -0.037 0.000 0.961 19 R CA -0.777 55.295 56.100 -0.048 0.000 0.871 19 R CB 1.563 31.838 30.300 -0.042 0.000 1.170 19 R HN 0.622 nan 8.270 nan 0.000 0.446 20 E N 1.719 121.896 120.200 -0.038 0.000 2.199 20 E HA -0.246 4.104 4.350 0.000 0.000 0.208 20 E C -0.432 176.155 176.600 -0.022 0.000 1.310 20 E CA 0.697 57.078 56.400 -0.032 0.000 0.709 20 E CB -0.387 29.295 29.700 -0.030 0.000 1.127 20 E HN 0.153 nan 8.360 nan 0.000 0.354 21 R N 1.265 121.754 120.500 -0.017 0.000 2.298 21 R HA 0.135 4.475 4.340 0.000 0.000 0.310 21 R C 0.357 176.661 176.300 0.006 0.000 1.068 21 R CA -0.029 56.069 56.100 -0.004 0.000 0.957 21 R CB 0.625 30.922 30.300 -0.005 0.000 1.003 21 R HN 0.337 nan 8.270 nan 0.000 0.454 22 Q N 4.492 124.298 119.800 0.009 0.000 2.472 22 Q HA 0.245 4.585 4.340 0.000 0.000 0.227 22 Q C 0.123 176.137 176.000 0.022 0.000 1.156 22 Q CA 0.167 55.976 55.803 0.009 0.000 0.924 22 Q CB 0.362 29.105 28.738 0.009 0.000 1.354 22 Q HN 0.486 nan 8.270 nan 0.000 0.525 23 M N -1.853 117.763 119.600 0.027 0.000 2.773 23 M HA 0.443 4.923 4.480 0.000 0.000 0.270 23 M C -0.727 175.583 176.300 0.017 0.000 1.238 23 M CA -1.063 54.263 55.300 0.043 0.000 0.832 23 M CB 1.673 34.326 32.600 0.088 0.000 1.672 23 M HN 0.067 nan 8.290 nan 0.000 0.480 24 S N 0.547 116.225 115.700 -0.036 0.000 2.525 24 S HA 0.149 4.619 4.470 0.000 0.000 0.285 24 S C 0.277 174.848 174.600 -0.050 0.000 1.283 24 S CA -0.338 57.754 58.200 -0.179 0.000 1.072 24 S CB 0.019 62.815 63.200 -0.674 0.000 0.867 24 S HN 0.642 nan 8.310 nan 0.000 0.492 25 F N 5.580 125.419 119.950 -0.184 0.000 2.206 25 F HA 0.140 4.667 4.527 0.000 0.000 0.298 25 F C 1.831 177.520 175.800 -0.186 0.000 1.090 25 F CA 1.369 59.288 58.000 -0.135 0.000 1.323 25 F CB -0.318 38.601 39.000 -0.135 0.000 1.028 25 F HN 0.673 nan 8.300 nan 0.000 0.492 26 K N -0.638 119.475 120.400 -0.478 0.000 2.097 26 K HA -0.171 4.149 4.320 0.000 0.000 0.206 26 K C 1.928 178.271 176.600 -0.430 0.000 1.049 26 K CA 1.867 57.745 56.287 -0.681 0.000 0.933 26 K CB -0.534 31.480 32.500 -0.810 0.000 0.717 26 K HN 0.493 nan 8.250 nan 0.000 0.442 27 H N -0.386 118.482 119.070 -0.336 0.000 2.428 27 H HA 0.007 4.563 4.556 0.000 0.000 0.296 27 H C 2.182 177.382 175.328 -0.213 0.000 1.062 27 H CA 0.630 56.517 56.048 -0.267 0.000 1.350 27 H CB 0.307 30.040 29.762 -0.047 0.000 1.403 27 H HN 0.087 nan 8.280 nan 0.000 0.533 28 S N 0.640 116.328 115.700 -0.020 0.000 2.383 28 S HA -0.112 4.358 4.470 0.000 0.000 0.227 28 S C 1.875 176.412 174.600 -0.105 0.000 1.026 28 S CA 0.991 59.240 58.200 0.081 0.000 0.981 28 S CB 0.007 63.360 63.200 0.255 0.000 0.818 28 S HN 0.397 nan 8.310 nan 0.000 0.472 29 K N 1.543 121.748 120.400 -0.325 0.000 2.057 29 K HA -0.023 4.297 4.320 0.000 0.000 0.207 29 K C 2.430 178.880 176.600 -0.250 0.000 1.049 29 K CA 1.244 57.336 56.287 -0.324 0.000 0.931 29 K CB -0.340 31.913 32.500 -0.413 0.000 0.714 29 K HN 0.333 nan 8.250 nan 0.000 0.440 30 A N 1.625 124.283 122.820 -0.270 0.000 1.877 30 A HA -0.140 4.180 4.320 0.000 0.000 0.216 30 A C 2.157 179.622 177.584 -0.198 0.000 1.186 30 A CA 1.276 53.172 52.037 -0.235 0.000 0.620 30 A CB -0.577 18.235 19.000 -0.312 0.000 0.822 30 A HN 0.163 nan 8.150 nan 0.000 0.443 31 I N -0.356 120.055 120.570 -0.265 0.000 2.202 31 I HA -0.265 3.905 4.170 0.000 0.000 0.242 31 I C 3.009 178.861 176.117 -0.440 0.000 1.091 31 I CA 1.012 62.074 61.300 -0.398 0.000 1.368 31 I CB -0.411 37.131 38.000 -0.763 0.000 1.058 31 I HN 0.369 nan 8.210 nan 0.000 0.410 32 A N 1.023 123.610 122.820 -0.388 0.000 1.865 32 A HA -0.276 4.044 4.320 0.000 0.000 0.217 32 A C 2.439 179.927 177.584 -0.159 0.000 1.191 32 A CA 2.020 53.960 52.037 -0.161 0.000 0.623 32 A CB -0.788 18.215 19.000 0.004 0.000 0.826 32 A HN 0.384 nan 8.150 nan 0.000 0.444 33 R N -0.453 119.945 120.500 -0.171 0.000 2.133 33 R HA -0.252 4.088 4.340 0.000 0.000 0.247 33 R C 2.014 178.212 176.300 -0.170 0.000 1.151 33 R CA 2.172 58.174 56.100 -0.162 0.000 0.971 33 R CB -0.233 29.961 30.300 -0.177 0.000 0.866 33 R HN 0.523 nan 8.270 nan 0.000 0.447 34 E N 0.685 120.769 120.200 -0.193 0.000 2.112 34 E HA -0.090 4.260 4.350 0.000 0.000 0.190 34 E C 1.847 178.258 176.600 -0.314 0.000 0.979 34 E CA 1.409 57.665 56.400 -0.239 0.000 0.814 34 E CB -0.101 29.472 29.700 -0.211 0.000 0.762 34 E HN 0.664 nan 8.360 nan 0.000 0.460 35 I N -2.004 118.407 120.570 -0.264 0.000 3.419 35 I HA 0.147 4.317 4.170 0.000 0.000 0.286 35 I C 0.965 177.003 176.117 -0.132 0.000 1.268 35 I CA -0.184 60.982 61.300 -0.223 0.000 1.414 35 I CB -0.157 37.765 38.000 -0.130 0.000 1.074 35 I HN -0.173 nan 8.210 nan 0.000 0.457 36 K N 2.466 122.797 120.400 -0.116 0.000 2.451 36 K HA 0.199 4.519 4.320 0.000 0.000 0.280 36 K C 1.106 177.662 176.600 -0.073 0.000 1.020 36 K CA 1.191 57.431 56.287 -0.078 0.000 1.008 36 K CB 0.234 32.685 32.500 -0.081 0.000 0.917 36 K HN 0.545 nan 8.250 nan 0.000 0.478 37 G N 3.095 111.866 108.800 -0.047 0.000 2.213 37 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 37 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 37 G C -0.061 174.812 174.900 -0.046 0.000 0.991 37 G CA 0.150 45.225 45.100 -0.042 0.000 0.629 37 G HN 0.607 nan 8.290 nan 0.000 0.517 38 K N 0.353 120.719 120.400 -0.057 0.000 2.117 38 K HA 0.543 4.863 4.320 0.000 0.000 0.240 38 K C 0.227 176.812 176.600 -0.026 0.000 1.031 38 K CA -0.113 56.143 56.287 -0.051 0.000 0.909 38 K CB 0.496 32.950 32.500 -0.076 0.000 1.097 38 K HN 0.054 nan 8.250 nan 0.000 0.492 39 T N 0.643 115.188 114.554 -0.015 0.000 2.909 39 T HA 0.162 4.512 4.350 0.000 0.000 0.289 39 T C 1.250 175.956 174.700 0.010 0.000 1.005 39 T CA -0.108 61.990 62.100 -0.003 0.000 1.084 39 T CB 1.406 70.276 68.868 0.003 0.000 0.975 39 T HN 0.647 nan 8.240 nan 0.000 0.509 40 A N 3.454 126.283 122.820 0.014 0.000 1.892 40 A HA -0.053 4.267 4.320 0.000 0.000 0.218 40 A C 2.430 180.040 177.584 0.043 0.000 1.188 40 A CA 2.332 54.388 52.037 0.031 0.000 0.631 40 A CB -1.362 17.654 19.000 0.028 0.000 0.822 40 A HN 0.931 nan 8.150 nan 0.000 0.447 41 G N -0.841 107.981 108.800 0.037 0.000 2.422 41 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 41 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 41 G C 1.426 176.357 174.900 0.050 0.000 1.146 41 G CA 0.998 46.124 45.100 0.043 0.000 0.769 41 G HN 0.682 nan 8.290 nan 0.000 0.547 42 E N 0.451 120.677 120.200 0.042 0.000 2.106 42 E HA 0.002 4.352 4.350 0.000 0.000 0.192 42 E C 2.916 179.565 176.600 0.081 0.000 0.984 42 E CA 0.666 57.096 56.400 0.049 0.000 0.806 42 E CB -0.141 29.571 29.700 0.021 0.000 0.750 42 E HN 0.417 nan 8.360 nan 0.000 0.458 43 A N 0.934 123.795 122.820 0.068 0.000 1.877 43 A HA -0.141 4.179 4.320 0.000 0.000 0.216 43 A C 2.501 180.179 177.584 0.157 0.000 1.186 43 A CA 1.121 53.219 52.037 0.101 0.000 0.620 43 A CB -0.674 18.370 19.000 0.072 0.000 0.822 43 A HN 0.112 nan 8.150 nan 0.000 0.443 44 V N 0.748 120.729 119.914 0.113 0.000 2.343 44 V HA -0.255 3.865 4.120 0.000 0.000 0.247 44 V C 2.167 178.316 176.094 0.092 0.000 1.051 44 V CA 2.345 64.705 62.300 0.100 0.000 1.036 44 V CB -0.815 31.052 31.823 0.075 0.000 0.654 44 V HN 0.502 nan 8.190 nan 0.000 0.451 45 D N -1.242 119.213 120.400 0.092 0.000 2.144 45 D HA -0.191 4.449 4.640 0.000 0.000 0.199 45 D C 1.899 178.254 176.300 0.091 0.000 0.984 45 D CA 1.473 55.519 54.000 0.077 0.000 0.834 45 D CB -0.238 40.606 40.800 0.073 0.000 0.955 45 D HN 0.595 nan 8.370 nan 0.000 0.465 46 Y N 1.435 121.743 120.300 0.013 0.000 2.133 46 Y HA -0.123 4.427 4.550 0.000 0.000 0.287 46 Y C 2.217 178.125 175.900 0.013 0.000 1.134 46 Y CA 1.316 59.422 58.100 0.009 0.000 1.133 46 Y CB -0.436 38.022 38.460 -0.003 0.000 0.987 46 Y HN -0.118 nan 8.280 nan 0.000 0.502 47 L N 0.052 121.302 121.223 0.045 0.000 2.131 47 L HA -0.209 4.131 4.340 0.000 0.000 0.210 47 L C 2.278 179.106 176.870 -0.070 0.000 1.092 47 L CA 1.677 56.495 54.840 -0.036 0.000 0.759 47 L CB -0.539 41.575 42.059 0.091 0.000 0.903 47 L HN 0.324 nan 8.230 nan 0.000 0.435 48 E N 0.093 120.273 120.200 -0.033 0.000 2.107 48 E HA -0.156 4.194 4.350 0.000 0.000 0.191 48 E C 2.301 178.859 176.600 -0.069 0.000 0.982 48 E CA 0.981 57.363 56.400 -0.030 0.000 0.809 48 E CB -0.078 29.620 29.700 -0.003 0.000 0.756 48 E HN 0.489 nan 8.360 nan 0.000 0.459 49 A N 0.746 123.499 122.820 -0.111 0.000 1.968 49 A HA -0.086 4.234 4.320 0.000 0.000 0.217 49 A C 2.392 179.882 177.584 -0.156 0.000 1.169 49 A CA 0.740 52.702 52.037 -0.126 0.000 0.638 49 A CB -0.289 18.634 19.000 -0.127 0.000 0.812 49 A HN 0.085 nan 8.150 nan 0.000 0.446 50 V N 0.215 119.989 119.914 -0.233 0.000 2.270 50 V HA -0.235 3.885 4.120 0.000 0.000 0.245 50 V C 2.382 178.454 176.094 -0.037 0.000 1.043 50 V CA 1.942 64.158 62.300 -0.141 0.000 1.014 50 V CB -0.659 31.020 31.823 -0.241 0.000 0.645 50 V HN 0.574 nan 8.190 nan 0.000 0.447 51 I N 0.051 120.588 120.570 -0.055 0.000 2.335 51 I HA -0.248 3.922 4.170 0.000 0.000 0.251 51 I C 2.504 178.582 176.117 -0.064 0.000 1.129 51 I CA 1.557 62.838 61.300 -0.031 0.000 1.402 51 I CB -0.236 37.754 38.000 -0.016 0.000 1.069 51 I HN 0.325 nan 8.210 nan 0.000 0.424 52 E N 0.561 120.710 120.200 -0.085 0.000 2.285 52 E HA -0.014 4.336 4.350 0.000 0.000 0.194 52 E C 1.501 177.993 176.600 -0.180 0.000 0.997 52 E CA 0.921 57.258 56.400 -0.105 0.000 0.845 52 E CB 0.070 29.721 29.700 -0.082 0.000 0.782 52 E HN 0.438 nan 8.360 nan 0.000 0.491 53 G N 0.180 108.829 108.800 -0.251 0.000 2.176 53 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 53 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 53 G C 0.653 175.330 174.900 -0.373 0.000 0.986 53 G CA 0.436 45.206 45.100 -0.549 0.000 0.643 53 G HN 0.304 nan 8.290 nan 0.000 0.522 54 D N -0.323 119.983 120.400 -0.156 0.000 2.249 54 D HA 0.165 4.805 4.640 0.000 0.000 0.205 54 D C 1.114 177.424 176.300 0.015 0.000 0.962 54 D CA 1.128 55.088 54.000 -0.067 0.000 0.860 54 D CB 0.352 41.118 40.800 -0.056 0.000 0.955 54 D HN 0.496 nan 8.370 nan 0.000 0.505 55 Q N 0.486 120.306 119.800 0.034 0.000 2.304 55 Q HA 0.330 4.670 4.340 0.000 0.000 0.270 55 Q C -2.720 173.340 176.000 0.101 0.000 1.035 55 Q CA -2.038 53.787 55.803 0.036 0.000 0.781 55 Q CB 3.241 31.899 28.738 -0.135 0.000 1.261 55 Q HN -0.098 nan 8.270 nan 0.000 0.444 56 P HA 0.220 nan 4.420 nan 0.000 0.282 56 P C -0.930 176.305 177.300 -0.110 0.000 1.259 56 P CA -0.452 62.499 63.100 -0.248 0.000 0.826 56 P CB 1.364 32.878 31.700 -0.309 0.000 1.064 57 V N 3.963 123.770 119.914 -0.178 0.000 2.350 57 V HA 0.234 4.354 4.120 0.000 0.000 0.276 57 V C -2.139 174.018 176.094 0.105 0.000 1.028 57 V CA -2.099 60.242 62.300 0.067 0.000 0.860 57 V CB 1.015 32.918 31.823 0.133 0.000 0.990 57 V HN 0.507 nan 8.190 nan 0.000 0.453 58 P HA 0.074 nan 4.420 nan 0.000 0.262 58 P C -0.549 176.960 177.300 0.347 0.000 1.199 58 P CA 0.467 63.689 63.100 0.203 0.000 0.763 58 P CB -0.031 31.722 31.700 0.087 0.000 0.790 59 F N 3.645 123.647 119.950 0.087 0.000 2.329 59 F HA 0.203 4.730 4.527 0.000 0.000 0.362 59 F C 1.497 177.375 175.800 0.129 0.000 1.113 59 F CA -0.509 57.537 58.000 0.075 0.000 1.212 59 F CB 0.613 39.681 39.000 0.112 0.000 1.509 59 F HN 0.260 nan 8.300 nan 0.000 0.546 60 K N 1.301 121.627 120.400 -0.123 0.000 2.186 60 K HA -0.122 4.198 4.320 0.000 0.000 0.202 60 K C 1.693 178.142 176.600 -0.253 0.000 1.052 60 K CA 0.763 56.712 56.287 -0.564 0.000 0.965 60 K CB 0.197 32.097 32.500 -1.001 0.000 0.746 60 K HN 0.536 nan 8.250 nan 0.000 0.457 61 Q N 0.027 119.672 119.800 -0.257 0.000 2.387 61 Q HA -0.003 4.337 4.340 0.000 0.000 0.208 61 Q C 0.250 176.011 176.000 -0.398 0.000 0.935 61 Q CA 0.362 55.948 55.803 -0.362 0.000 0.891 61 Q CB 0.637 29.045 28.738 -0.550 0.000 1.007 61 Q HN 0.294 nan 8.270 nan 0.000 0.548 62 H N 1.925 120.953 119.070 -0.069 0.000 2.726 62 H HA 0.149 4.705 4.556 0.000 0.000 0.244 62 H C -0.535 174.871 175.328 0.130 0.000 1.669 62 H CA -0.033 55.999 56.048 -0.027 0.000 1.293 62 H CB 0.014 29.687 29.762 -0.149 0.000 1.640 62 H HN 0.450 nan 8.280 nan 0.000 0.553 63 N N -0.350 118.492 118.700 0.237 0.000 2.197 63 N HA -0.072 4.668 4.740 0.000 0.000 0.228 63 N C -0.049 175.587 175.510 0.210 0.000 1.212 63 N CA -0.413 52.820 53.050 0.305 0.000 0.883 63 N CB 0.106 38.808 38.487 0.359 0.000 1.107 63 N HN 0.103 nan 8.380 nan 0.000 0.519 64 S N -0.460 115.340 115.700 0.167 0.000 2.515 64 S HA 0.442 4.912 4.470 0.000 0.000 0.285 64 S C 1.430 176.094 174.600 0.107 0.000 1.265 64 S CA 0.167 58.437 58.200 0.117 0.000 1.079 64 S CB 0.229 63.485 63.200 0.094 0.000 0.877 64 S HN 0.738 nan 8.310 nan 0.000 0.493 65 G N 1.820 110.666 108.800 0.077 0.000 2.205 65 G HA2 -0.270 3.690 3.960 0.000 0.000 0.261 65 G HA3 -0.270 3.690 3.960 0.000 0.000 0.261 65 G C 0.111 175.040 174.900 0.049 0.000 0.980 65 G CA -0.031 45.100 45.100 0.052 0.000 0.632 65 G HN 1.214 nan 8.290 nan 0.000 0.533 66 V N 1.898 121.862 119.914 0.084 0.000 2.479 66 V HA 0.522 4.642 4.120 0.000 0.000 0.281 66 V C 1.523 177.638 176.094 0.034 0.000 1.031 66 V CA 0.152 62.486 62.300 0.057 0.000 1.038 66 V CB 0.864 32.743 31.823 0.093 0.000 0.981 66 V HN 0.735 nan 8.190 nan 0.000 0.478 67 G N 3.385 112.176 108.800 -0.015 0.000 2.544 67 G HA2 0.217 4.177 3.960 0.000 0.000 0.242 67 G HA3 0.217 4.177 3.960 0.000 0.000 0.242 67 G C -0.146 174.781 174.900 0.045 0.000 1.247 67 G CA -0.367 44.709 45.100 -0.040 0.000 0.840 67 G HN 0.845 nan 8.290 nan 0.000 0.578 68 H N 0.491 119.504 119.070 -0.095 0.000 2.757 68 H HA 0.228 4.784 4.556 0.000 0.000 0.370 68 H C -0.105 175.169 175.328 -0.090 0.000 1.172 68 H CA -0.149 55.830 56.048 -0.114 0.000 1.426 68 H CB 0.838 30.527 29.762 -0.121 0.000 1.438 68 H HN 0.112 nan 8.280 nan 0.000 0.612 69 K N 1.161 121.579 120.400 0.029 0.000 2.507 69 K HA 0.088 4.408 4.320 0.000 0.000 0.252 69 K C 0.625 177.226 176.600 0.002 0.000 0.943 69 K CA -0.376 55.911 56.287 0.001 0.000 0.808 69 K CB 2.051 34.516 32.500 -0.057 0.000 1.142 69 K HN 0.736 nan 8.250 nan 0.000 0.426 70 S N 1.910 117.620 115.700 0.018 0.000 2.399 70 S HA -0.139 4.331 4.470 0.000 0.000 0.231 70 S C 1.195 175.804 174.600 0.015 0.000 1.022 70 S CA 0.947 59.154 58.200 0.012 0.000 0.983 70 S CB -0.063 63.146 63.200 0.016 0.000 0.803 70 S HN 0.541 nan 8.310 nan 0.000 0.480 71 K N 0.927 121.344 120.400 0.028 0.000 2.504 71 K HA 0.166 4.486 4.320 0.000 0.000 0.195 71 K C -0.150 176.474 176.600 0.040 0.000 1.036 71 K CA 0.143 56.453 56.287 0.038 0.000 0.984 71 K CB -0.163 32.371 32.500 0.056 0.000 0.788 71 K HN 0.263 nan 8.250 nan 0.000 0.488 72 V N 2.696 122.628 119.914 0.029 0.000 2.470 72 V HA -0.017 4.103 4.120 0.000 0.000 0.276 72 V C 0.223 176.349 176.094 0.054 0.000 1.040 72 V CA -0.124 62.208 62.300 0.053 0.000 1.008 72 V CB 0.869 32.730 31.823 0.063 0.000 0.990 72 V HN 0.153 nan 8.190 nan 0.000 0.477 73 D N 3.887 124.327 120.400 0.067 0.000 2.232 73 D HA 0.404 5.044 4.640 0.000 0.000 0.242 73 D C 1.021 177.370 176.300 0.082 0.000 1.093 73 D CA 0.752 54.785 54.000 0.055 0.000 0.845 73 D CB 1.630 42.453 40.800 0.038 0.000 1.124 73 D HN 0.858 nan 8.370 nan 0.000 0.467 74 G N 3.841 112.686 108.800 0.075 0.000 2.184 74 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 74 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 74 G C -0.046 174.993 174.900 0.232 0.000 0.975 74 G CA 0.419 45.583 45.100 0.107 0.000 0.642 74 G HN 0.554 nan 8.290 nan 0.000 0.536 75 W N -0.403 120.855 121.300 -0.070 0.000 2.988 75 W HA 0.422 5.082 4.660 0.000 0.000 0.355 75 W C -0.110 176.321 176.519 -0.146 0.000 1.233 75 W CA 0.290 57.578 57.345 -0.095 0.000 1.176 75 W CB 0.869 30.286 29.460 -0.070 0.000 1.477 75 W HN 0.091 nan 8.180 nan 0.000 0.582 76 D N 1.158 120.956 120.400 -1.004 0.000 2.995 76 D HA 0.213 4.853 4.640 0.000 0.000 0.289 76 D C 0.705 176.689 176.300 -0.527 0.000 1.116 76 D CA 0.298 53.777 54.000 -0.869 0.000 0.994 76 D CB -0.876 39.022 40.800 -1.503 0.000 1.209 76 D HN 0.306 nan 8.370 nan 0.000 0.458 77 A N -0.075 122.456 122.820 -0.481 0.000 2.462 77 A HA 0.596 4.916 4.320 0.000 0.000 0.243 77 A C 0.577 178.214 177.584 0.089 0.000 1.076 77 A CA 0.504 52.530 52.037 -0.019 0.000 0.773 77 A CB 0.053 19.148 19.000 0.158 0.000 1.010 77 A HN 0.560 nan 8.150 nan 0.000 0.493 78 G N 1.044 109.760 108.800 -0.140 0.000 2.667 78 G HA2 0.580 4.540 3.960 0.000 0.000 0.294 78 G HA3 0.580 4.540 3.960 0.000 0.000 0.294 78 G C -0.916 173.525 174.900 -0.766 0.000 1.467 78 G CA -0.720 44.159 45.100 -0.368 0.000 0.852 78 G HN 0.838 nan 8.290 nan 0.000 0.521 79 R N -1.262 118.556 120.500 -1.136 0.000 2.962 79 R HA 0.544 4.884 4.340 0.000 0.000 0.256 79 R C -1.327 174.341 176.300 -1.054 0.000 1.199 79 R CA -0.904 54.511 56.100 -1.141 0.000 1.012 79 R CB 1.592 31.205 30.300 -1.146 0.000 1.289 79 R HN 0.514 nan 8.270 nan 0.000 0.462 80 Y N 0.854 120.994 120.300 -0.266 0.000 2.562 80 Y HA 0.271 4.821 4.550 0.000 0.000 0.363 80 Y C -1.974 173.842 175.900 -0.140 0.000 0.991 80 Y CA -1.854 56.145 58.100 -0.169 0.000 1.121 80 Y CB 0.820 39.200 38.460 -0.134 0.000 1.159 80 Y HN 0.180 nan 8.280 nan 0.000 0.651 81 P HA -0.003 nan 4.420 nan 0.000 0.259 81 P C 0.273 177.591 177.300 0.030 0.000 1.635 81 P CA 0.253 63.292 63.100 -0.101 0.000 1.199 81 P CB 0.575 32.109 31.700 -0.277 0.000 1.850 82 E N 2.610 122.844 120.200 0.057 0.000 2.150 82 E HA -0.199 4.152 4.350 0.000 0.000 0.193 82 E C 1.786 178.439 176.600 0.088 0.000 0.985 82 E CA 0.826 57.263 56.400 0.062 0.000 0.814 82 E CB -0.192 29.535 29.700 0.045 0.000 0.752 82 E HN 0.273 nan 8.360 nan 0.000 0.466 83 K N 0.767 121.236 120.400 0.114 0.000 2.001 83 K HA -0.060 4.260 4.320 0.000 0.000 0.208 83 K C 2.251 178.946 176.600 0.158 0.000 1.048 83 K CA 1.299 57.661 56.287 0.125 0.000 0.932 83 K CB -0.353 32.226 32.500 0.131 0.000 0.715 83 K HN 0.200 nan 8.250 nan 0.000 0.437 84 A N 0.555 123.500 122.820 0.207 0.000 1.972 84 A HA -0.118 4.202 4.320 0.000 0.000 0.219 84 A C 2.131 179.915 177.584 0.334 0.000 1.169 84 A CA 1.963 54.168 52.037 0.281 0.000 0.635 84 A CB -0.542 18.643 19.000 0.309 0.000 0.810 84 A HN 0.377 nan 8.150 nan 0.000 0.446 85 S N -0.253 115.563 115.700 0.193 0.000 2.368 85 S HA -0.143 4.327 4.470 0.000 0.000 0.225 85 S C 1.929 176.645 174.600 0.195 0.000 1.030 85 S CA 1.616 59.910 58.200 0.156 0.000 0.999 85 S CB -0.206 63.031 63.200 0.061 0.000 0.844 85 S HN 0.652 nan 8.310 nan 0.000 0.459 86 K N 1.354 121.843 120.400 0.148 0.000 2.097 86 K HA 0.013 4.333 4.320 0.000 0.000 0.206 86 K C 2.374 179.051 176.600 0.130 0.000 1.049 86 K CA 1.125 57.483 56.287 0.118 0.000 0.933 86 K CB -0.292 32.259 32.500 0.085 0.000 0.717 86 K HN 0.327 nan 8.250 nan 0.000 0.442 87 A N 0.745 123.656 122.820 0.153 0.000 1.902 87 A HA -0.134 4.186 4.320 0.000 0.000 0.217 87 A C 1.904 179.526 177.584 0.064 0.000 1.181 87 A CA 1.217 53.308 52.037 0.091 0.000 0.623 87 A CB -0.656 18.391 19.000 0.078 0.000 0.818 87 A HN 0.190 nan 8.150 nan 0.000 0.443 88 F N -0.068 119.912 119.950 0.050 0.000 2.234 88 F HA -0.066 4.461 4.527 0.000 0.000 0.299 88 F C 2.087 177.917 175.800 0.049 0.000 1.087 88 F CA 1.118 59.148 58.000 0.050 0.000 1.340 88 F CB -0.274 38.760 39.000 0.057 0.000 1.031 88 F HN 0.104 nan 8.300 nan 0.000 0.500 89 L N -0.495 120.859 121.223 0.219 0.000 2.046 89 L HA -0.240 4.100 4.340 0.000 0.000 0.208 89 L C 2.049 178.973 176.870 0.089 0.000 1.077 89 L CA 1.235 56.157 54.840 0.138 0.000 0.747 89 L CB -0.603 41.520 42.059 0.107 0.000 0.896 89 L HN 0.038 nan 8.230 nan 0.000 0.432 90 D N -0.124 120.315 120.400 0.066 0.000 2.123 90 D HA -0.200 4.440 4.640 0.000 0.000 0.196 90 D C 2.004 178.317 176.300 0.022 0.000 0.992 90 D CA 1.026 55.047 54.000 0.035 0.000 0.833 90 D CB -0.179 40.633 40.800 0.019 0.000 0.954 90 D HN 0.095 nan 8.370 nan 0.000 0.455 91 L N 0.477 121.700 121.223 -0.000 0.000 2.012 91 L HA -0.129 4.211 4.340 0.000 0.000 0.210 91 L C 2.148 179.037 176.870 0.032 0.000 1.073 91 L CA 1.483 56.312 54.840 -0.019 0.000 0.748 91 L CB -0.555 41.436 42.059 -0.113 0.000 0.891 91 L HN 0.046 nan 8.230 nan 0.000 0.431 92 L N -0.699 120.564 121.223 0.066 0.000 2.141 92 L HA -0.198 4.142 4.340 0.000 0.000 0.209 92 L C 2.562 179.468 176.870 0.059 0.000 1.094 92 L CA 1.527 56.413 54.840 0.075 0.000 0.763 92 L CB -0.563 41.556 42.059 0.101 0.000 0.908 92 L HN 0.463 nan 8.230 nan 0.000 0.437 93 E N 0.601 120.833 120.200 0.054 0.000 2.077 93 E HA -0.283 4.067 4.350 0.000 0.000 0.193 93 E C 1.912 178.537 176.600 0.042 0.000 0.989 93 E CA 1.670 58.098 56.400 0.046 0.000 0.800 93 E CB 0.015 29.739 29.700 0.040 0.000 0.746 93 E HN 0.424 nan 8.360 nan 0.000 0.452 94 N N 0.023 118.747 118.700 0.039 0.000 2.142 94 N HA -0.135 4.605 4.740 0.000 0.000 0.186 94 N C 1.662 177.203 175.510 0.052 0.000 1.023 94 N CA 1.762 54.835 53.050 0.040 0.000 0.852 94 N CB -0.213 38.294 38.487 0.034 0.000 0.998 94 N HN 0.247 nan 8.380 nan 0.000 0.424 95 A N 0.103 122.954 122.820 0.052 0.000 1.858 95 A HA -0.078 4.242 4.320 0.000 0.000 0.216 95 A C 2.404 180.020 177.584 0.054 0.000 1.190 95 A CA 1.718 53.787 52.037 0.053 0.000 0.617 95 A CB -1.081 17.948 19.000 0.048 0.000 0.827 95 A HN 0.180 nan 8.150 nan 0.000 0.443 96 V N 0.096 120.041 119.914 0.052 0.000 2.332 96 V HA -0.213 3.907 4.120 0.000 0.000 0.248 96 V C 2.792 178.931 176.094 0.076 0.000 1.055 96 V CA 2.032 64.366 62.300 0.057 0.000 1.038 96 V CB -1.476 30.379 31.823 0.052 0.000 0.651 96 V HN 0.645 nan 8.190 nan 0.000 0.450 97 G N -0.235 108.607 108.800 0.069 0.000 2.421 97 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 97 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 97 G C 1.384 176.349 174.900 0.109 0.000 1.171 97 G CA 1.143 46.286 45.100 0.072 0.000 0.775 97 G HN 0.621 nan 8.290 nan 0.000 0.543 98 N N 0.886 119.651 118.700 0.109 0.000 2.084 98 N HA -0.081 4.659 4.740 0.000 0.000 0.190 98 N C 2.624 178.251 175.510 0.194 0.000 1.030 98 N CA 0.892 54.031 53.050 0.149 0.000 0.849 98 N CB -0.196 38.360 38.487 0.114 0.000 1.012 98 N HN 0.344 nan 8.380 nan 0.000 0.423 99 A N 1.694 124.619 122.820 0.175 0.000 1.892 99 A HA -0.236 4.084 4.320 0.000 0.000 0.218 99 A C 1.734 179.500 177.584 0.304 0.000 1.188 99 A CA 1.875 54.073 52.037 0.269 0.000 0.631 99 A CB -0.544 18.534 19.000 0.130 0.000 0.822 99 A HN 0.189 nan 8.150 nan 0.000 0.447 100 D N -1.494 119.026 120.400 0.200 0.000 2.117 100 D HA -0.156 4.484 4.640 0.000 0.000 0.197 100 D C 1.721 178.115 176.300 0.157 0.000 0.987 100 D CA 1.740 55.836 54.000 0.160 0.000 0.829 100 D CB -0.570 40.303 40.800 0.121 0.000 0.961 100 D HN 0.678 nan 8.370 nan 0.000 0.460 101 H N 0.728 119.835 119.070 0.062 0.000 2.543 101 H HA 0.017 4.573 4.556 0.000 0.000 0.286 101 H C 1.312 176.648 175.328 0.013 0.000 1.037 101 H CA 1.214 57.282 56.048 0.034 0.000 1.250 101 H CB 0.094 29.877 29.762 0.036 0.000 1.373 101 H HN 0.183 nan 8.280 nan 0.000 0.580 102 Q N -1.471 118.311 119.800 -0.031 0.000 2.319 102 Q HA 0.219 4.559 4.340 0.000 0.000 0.209 102 Q C 0.999 176.819 176.000 -0.300 0.000 0.884 102 Q CA 0.345 56.045 55.803 -0.172 0.000 0.938 102 Q CB 1.118 29.837 28.738 -0.032 0.000 1.098 102 Q HN 0.597 nan 8.270 nan 0.000 0.517 103 G N 0.276 108.964 108.800 -0.187 0.000 2.179 103 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 103 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 103 G C -0.098 174.687 174.900 -0.190 0.000 0.990 103 G CA -0.531 44.442 45.100 -0.211 0.000 0.646 103 G HN 0.234 nan 8.290 nan 0.000 0.517 104 F N 0.459 120.409 119.950 0.000 0.000 2.362 104 F HA 0.568 5.095 4.527 0.000 0.000 0.311 104 F C 0.755 176.563 175.800 0.013 0.000 1.161 104 F CA -0.336 57.668 58.000 0.005 0.000 1.085 104 F CB 0.779 39.783 39.000 0.007 0.000 1.311 104 F HN -0.040 nan 8.300 nan 0.000 0.524 105 D N 0.475 121.032 120.400 0.261 0.000 2.493 105 D HA 0.209 4.849 4.640 0.000 0.000 0.235 105 D C 1.065 177.428 176.300 0.105 0.000 1.117 105 D CA -0.116 53.966 54.000 0.137 0.000 0.930 105 D CB 0.664 41.523 40.800 0.098 0.000 1.010 105 D HN 0.582 nan 8.370 nan 0.000 0.514 106 G N 2.792 111.656 108.800 0.106 0.000 2.681 106 G HA2 -0.369 3.591 3.960 0.000 0.000 0.220 106 G HA3 -0.369 3.591 3.960 0.000 0.000 0.220 106 G C 1.249 176.170 174.900 0.035 0.000 1.210 106 G CA 0.943 46.082 45.100 0.064 0.000 0.783 106 G HN 0.552 nan 8.290 nan 0.000 0.609 107 E N 0.530 120.755 120.200 0.041 0.000 2.130 107 E HA -0.086 4.264 4.350 0.000 0.000 0.196 107 E C 2.841 179.455 176.600 0.024 0.000 0.998 107 E CA 0.928 57.348 56.400 0.033 0.000 0.806 107 E CB -0.241 29.481 29.700 0.037 0.000 0.738 107 E HN 0.461 nan 8.360 nan 0.000 0.459 108 A N 0.647 123.482 122.820 0.025 0.000 2.066 108 A HA -0.028 4.292 4.320 0.000 0.000 0.218 108 A C 1.274 178.857 177.584 -0.002 0.000 1.157 108 A CA 0.291 52.338 52.037 0.017 0.000 0.670 108 A CB -0.257 18.759 19.000 0.027 0.000 0.804 108 A HN 0.140 nan 8.150 nan 0.000 0.453 109 M N 0.810 120.398 119.600 -0.020 0.000 2.252 109 M HA 0.079 4.559 4.480 0.000 0.000 0.333 109 M C -0.147 176.127 176.300 -0.043 0.000 1.111 109 M CA 0.386 55.650 55.300 -0.060 0.000 1.140 109 M CB 0.631 33.154 32.600 -0.128 0.000 1.538 109 M HN 0.183 nan 8.290 nan 0.000 0.448 110 T N 3.806 118.330 114.554 -0.050 0.000 2.889 110 T HA 0.384 4.734 4.350 0.000 0.000 0.291 110 T C 0.256 174.939 174.700 -0.028 0.000 0.995 110 T CA -0.508 61.572 62.100 -0.032 0.000 1.092 110 T CB 0.378 69.229 68.868 -0.028 0.000 0.954 110 T HN 0.446 nan 8.240 nan 0.000 0.506 111 I N 3.717 124.279 120.570 -0.013 0.000 2.349 111 I HA 0.078 4.248 4.170 0.000 0.000 0.302 111 I C 1.783 177.907 176.117 0.012 0.000 1.180 111 I CA -0.016 61.286 61.300 0.003 0.000 1.405 111 I CB 0.186 38.190 38.000 0.006 0.000 1.474 111 I HN 0.702 nan 8.210 nan 0.000 0.632 112 K N 5.005 125.419 120.400 0.024 0.000 2.057 112 K HA -0.117 4.203 4.320 0.000 0.000 0.207 112 K C 0.662 177.337 176.600 0.126 0.000 1.049 112 K CA 1.303 57.619 56.287 0.049 0.000 0.931 112 K CB 0.270 32.790 32.500 0.033 0.000 0.714 112 K HN 0.552 nan 8.250 nan 0.000 0.440 113 H N -0.976 118.106 119.070 0.020 0.000 2.954 113 H HA 0.371 4.927 4.556 0.000 0.000 0.361 113 H C -2.109 173.266 175.328 0.077 0.000 1.122 113 H CA -0.714 55.362 56.048 0.047 0.000 1.217 113 H CB 2.104 31.903 29.762 0.061 0.000 1.776 113 H HN -0.039 nan 8.280 nan 0.000 0.533 114 V N 3.758 123.371 119.914 -0.502 0.000 2.737 114 V HA 0.711 4.831 4.120 0.000 0.000 0.298 114 V C -1.820 174.073 176.094 -0.335 0.000 1.163 114 V CA 0.214 62.354 62.300 -0.267 0.000 0.925 114 V CB 1.165 32.982 31.823 -0.010 0.000 1.037 114 V HN 1.028 nan 8.190 nan 0.000 0.433 115 A N 5.204 127.895 122.820 -0.214 0.000 2.547 115 A HA 1.001 5.321 4.320 0.000 0.000 0.297 115 A C -0.511 177.010 177.584 -0.106 0.000 1.056 115 A CA -0.044 51.891 52.037 -0.170 0.000 0.688 115 A CB 1.852 20.735 19.000 -0.195 0.000 1.282 115 A HN 2.184 nan 8.150 nan 0.000 0.400 116 A N 1.399 124.150 122.820 -0.115 0.000 2.303 116 A HA 0.804 5.124 4.320 0.000 0.000 0.317 116 A C -0.654 176.910 177.584 -0.033 0.000 1.149 116 A CA -0.307 51.755 52.037 0.042 0.000 0.822 116 A CB 0.350 19.460 19.000 0.184 0.000 1.131 116 A HN 0.978 nan 8.150 nan 0.000 0.493 117 H N 0.204 119.433 119.070 0.265 0.000 2.759 117 H HA 0.412 4.968 4.556 0.000 0.000 0.354 117 H C -0.546 174.635 175.328 -0.245 0.000 1.074 117 H CA -0.619 55.482 56.048 0.088 0.000 1.226 117 H CB 1.640 31.404 29.762 0.002 0.000 1.648 117 H HN 0.671 nan 8.280 nan 0.000 0.529 118 K N 2.654 122.635 120.400 -0.699 0.000 2.310 118 K HA 0.166 4.486 4.320 0.000 0.000 0.290 118 K C 0.034 176.434 176.600 -0.332 0.000 1.077 118 K CA -0.113 55.698 56.287 -0.793 0.000 0.922 118 K CB 0.449 32.219 32.500 -1.216 0.000 1.057 118 K HN 0.450 nan 8.250 nan 0.000 0.479 119 V N 3.161 122.951 119.914 -0.206 0.000 3.235 119 V HA 0.187 4.307 4.120 0.000 0.000 0.259 119 V C 0.886 176.910 176.094 -0.116 0.000 1.133 119 V CA 1.044 63.266 62.300 -0.129 0.000 1.128 119 V CB 0.057 31.825 31.823 -0.092 0.000 0.757 119 V HN 1.057 nan 8.190 nan 0.000 0.469 120 G N -0.481 108.239 108.800 -0.133 0.000 2.343 120 G HA2 0.283 4.243 3.960 0.000 0.000 0.289 120 G HA3 0.283 4.243 3.960 0.000 0.000 0.289 120 G C -1.692 173.152 174.900 -0.093 0.000 1.295 120 G CA -0.734 44.306 45.100 -0.100 0.000 0.869 120 G HN 0.093 nan 8.290 nan 0.000 0.522 121 E N -0.123 120.037 120.200 -0.066 0.000 2.272 121 E HA 0.363 4.713 4.350 0.000 0.000 0.269 121 E C -0.791 175.789 176.600 -0.032 0.000 0.877 121 E CA -0.665 55.703 56.400 -0.054 0.000 0.755 121 E CB 2.724 32.394 29.700 -0.051 0.000 1.192 121 E HN 0.510 nan 8.360 nan 0.000 0.422 122 Q N 2.803 122.589 119.800 -0.023 0.000 2.307 122 Q HA 0.099 4.439 4.340 0.000 0.000 0.259 122 Q C -0.744 175.261 176.000 0.008 0.000 0.998 122 Q CA -0.160 55.640 55.803 -0.006 0.000 0.923 122 Q CB 0.725 29.464 28.738 0.001 0.000 1.196 122 Q HN 0.428 nan 8.270 nan 0.000 0.416 123 Q N 1.718 121.526 119.800 0.014 0.000 2.314 123 Q HA 0.495 4.835 4.340 0.000 0.000 0.258 123 Q C -0.332 175.702 176.000 0.057 0.000 0.954 123 Q CA 0.119 55.940 55.803 0.031 0.000 0.890 123 Q CB 1.441 30.192 28.738 0.023 0.000 1.210 123 Q HN 0.770 nan 8.270 nan 0.000 0.410 124 G N 1.347 110.203 108.800 0.093 0.000 2.672 124 G HA2 0.680 4.640 3.960 0.000 0.000 0.292 124 G HA3 0.680 4.640 3.960 0.000 0.000 0.292 124 G C -1.583 173.412 174.900 0.157 0.000 1.375 124 G CA -0.619 44.563 45.100 0.137 0.000 0.890 124 G HN 0.371 nan 8.290 nan 0.000 0.476 125 R N -0.384 120.186 120.500 0.118 0.000 2.628 125 R HA 0.649 4.989 4.340 0.000 0.000 0.288 125 R C -0.996 175.299 176.300 -0.007 0.000 0.980 125 R CA -0.867 55.281 56.100 0.079 0.000 0.891 125 R CB 1.867 32.188 30.300 0.035 0.000 1.188 125 R HN 0.504 nan 8.270 nan 0.000 0.450 126 K N 4.115 124.489 120.400 -0.042 0.000 2.413 126 K HA 0.557 4.877 4.320 0.000 0.000 0.257 126 K C -2.703 173.802 176.600 -0.159 0.000 0.946 126 K CA -2.205 53.928 56.287 -0.257 0.000 0.823 126 K CB 1.678 33.807 32.500 -0.619 0.000 1.109 126 K HN 0.266 nan 8.250 nan 0.000 0.427 127 P HA 0.171 nan 4.420 nan 0.000 0.267 127 P C -0.831 176.410 177.300 -0.098 0.000 1.205 127 P CA -0.214 62.827 63.100 -0.098 0.000 0.765 127 P CB 0.687 32.331 31.700 -0.093 0.000 0.828 128 R N 1.957 122.425 120.500 -0.054 0.000 2.923 128 R HA 0.741 5.081 4.340 0.000 0.000 0.252 128 R C -0.054 176.231 176.300 -0.025 0.000 1.130 128 R CA -1.175 54.903 56.100 -0.036 0.000 1.043 128 R CB 1.114 31.409 30.300 -0.008 0.000 1.205 128 R HN 0.434 nan 8.270 nan 0.000 0.495 129 A N 1.150 123.961 122.820 -0.015 0.000 2.429 129 A HA 0.264 4.584 4.320 0.000 0.000 0.242 129 A C 0.613 178.193 177.584 -0.005 0.000 1.088 129 A CA 0.083 52.114 52.037 -0.010 0.000 0.784 129 A CB -0.020 18.977 19.000 -0.005 0.000 1.038 129 A HN 0.820 nan 8.150 nan 0.000 0.501 130 M N -0.896 118.701 119.600 -0.005 0.000 2.939 130 M HA -0.195 4.285 4.480 0.000 0.000 0.202 130 M C 0.951 177.250 176.300 -0.003 0.000 0.592 130 M CA 1.471 56.770 55.300 -0.002 0.000 0.749 130 M CB -2.773 29.828 32.600 0.002 0.000 2.692 130 M HN 2.527 nan 8.290 nan 0.000 0.382 131 G N 0.857 109.652 108.800 -0.007 0.000 2.137 131 G HA2 -0.279 3.681 3.960 0.000 0.000 0.237 131 G HA3 -0.279 3.681 3.960 0.000 0.000 0.237 131 G C 0.076 174.972 174.900 -0.005 0.000 1.002 131 G CA 0.756 45.852 45.100 -0.007 0.000 0.702 131 G HN 0.994 nan 8.290 nan 0.000 0.515 132 R N -1.126 119.372 120.500 -0.005 0.000 2.888 132 R HA 0.913 5.253 4.340 0.000 0.000 0.266 132 R C -0.253 176.045 176.300 -0.003 0.000 1.020 132 R CA -0.428 55.671 56.100 -0.000 0.000 0.963 132 R CB 1.594 31.898 30.300 0.007 0.000 1.197 132 R HN 1.015 nan 8.270 nan 0.000 0.481 133 A N 0.785 123.607 122.820 0.003 0.000 2.380 133 A HA 0.704 5.024 4.320 0.000 0.000 0.315 133 A C -0.674 176.928 177.584 0.030 0.000 1.101 133 A CA -0.642 51.397 52.037 0.003 0.000 0.771 133 A CB 1.742 20.741 19.000 -0.003 0.000 1.287 133 A HN 0.909 nan 8.150 nan 0.000 0.436 134 S N 0.261 115.994 115.700 0.055 0.000 2.709 134 S HA 0.842 5.312 4.470 0.000 0.000 0.302 134 S C 0.105 174.794 174.600 0.148 0.000 1.127 134 S CA -0.158 58.099 58.200 0.096 0.000 0.905 134 S CB 1.323 64.593 63.200 0.117 0.000 1.151 134 S HN 2.055 nan 8.310 nan 0.000 0.510 135 A N 0.855 123.763 122.820 0.147 0.000 2.462 135 A HA 0.453 4.773 4.320 0.000 0.000 0.243 135 A C -0.482 177.277 177.584 0.293 0.000 1.076 135 A CA -0.377 51.756 52.037 0.161 0.000 0.773 135 A CB -0.127 18.923 19.000 0.083 0.000 1.010 135 A HN 0.907 nan 8.150 nan 0.000 0.493 136 W N 4.004 125.304 121.300 -0.000 0.000 2.073 136 W HA 0.212 4.872 4.660 -0.000 0.000 0.295 136 W C -1.332 175.186 176.519 -0.002 0.000 1.005 136 W CA -0.759 56.587 57.345 0.001 0.000 1.451 136 W CB 0.873 30.335 29.460 0.003 0.000 1.515 136 W HN 0.819 nan 8.180 nan 0.000 0.341 137 N N 1.234 119.908 118.700 -0.043 0.000 2.477 137 N HA 0.443 5.183 4.740 0.000 0.000 0.284 137 N C -0.630 174.825 175.510 -0.092 0.000 1.182 137 N CA -0.357 52.672 53.050 -0.037 0.000 0.949 137 N CB 1.798 40.269 38.487 -0.028 0.000 1.204 137 N HN -0.093 nan 8.380 nan 0.000 0.526 138 S N 1.053 116.725 115.700 -0.047 0.000 2.449 138 S HA 0.522 4.992 4.470 0.000 0.000 0.310 138 S C -2.540 172.030 174.600 -0.051 0.000 1.096 138 S CA -1.076 57.093 58.200 -0.051 0.000 1.095 138 S CB 1.823 65.013 63.200 -0.017 0.000 1.007 138 S HN 0.337 nan 8.310 nan 0.000 0.474 139 P HA 0.228 nan 4.420 nan 0.000 0.271 139 P C -0.933 176.340 177.300 -0.046 0.000 1.218 139 P CA -0.368 62.697 63.100 -0.059 0.000 0.780 139 P CB 0.397 32.076 31.700 -0.036 0.000 0.901 140 Q N 0.868 120.627 119.800 -0.068 0.000 2.341 140 Q HA 0.493 4.833 4.340 0.000 0.000 0.268 140 Q C -1.193 174.767 176.000 -0.067 0.000 1.013 140 Q CA -0.791 54.979 55.803 -0.054 0.000 0.798 140 Q CB 1.795 30.499 28.738 -0.057 0.000 1.253 140 Q HN 0.172 nan 8.270 nan 0.000 0.457 141 V N 2.167 122.068 119.914 -0.022 0.000 2.495 141 V HA 0.374 4.494 4.120 0.000 0.000 0.298 141 V C -0.658 175.437 176.094 0.003 0.000 1.031 141 V CA -0.826 61.479 62.300 0.010 0.000 0.871 141 V CB 2.048 33.940 31.823 0.115 0.000 0.988 141 V HN 0.670 nan 8.190 nan 0.000 0.432 142 D N 2.013 122.424 120.400 0.019 0.000 2.198 142 D HA 0.703 5.343 4.640 0.000 0.000 0.247 142 D C -0.940 175.398 176.300 0.062 0.000 1.010 142 D CA -0.021 53.983 54.000 0.006 0.000 0.880 142 D CB 2.232 43.023 40.800 -0.014 0.000 1.209 142 D HN 0.441 nan 8.370 nan 0.000 0.451 143 V N 1.458 121.366 119.914 -0.011 0.000 2.777 143 V HA 0.416 4.536 4.120 0.000 0.000 0.306 143 V C -1.496 174.578 176.094 -0.033 0.000 1.112 143 V CA -0.686 61.605 62.300 -0.016 0.000 0.917 143 V CB 1.845 33.548 31.823 -0.201 0.000 1.018 143 V HN 0.627 nan 8.190 nan 0.000 0.426 144 E N 5.989 126.219 120.200 0.052 0.000 2.202 144 E HA 0.741 5.091 4.350 0.000 0.000 0.272 144 E C -1.330 175.363 176.600 0.155 0.000 0.951 144 E CA -0.990 55.467 56.400 0.094 0.000 0.813 144 E CB 2.708 32.493 29.700 0.140 0.000 1.151 144 E HN 0.547 nan 8.360 nan 0.000 0.398 145 L N 2.775 124.142 121.223 0.239 0.000 2.470 145 L HA 0.489 4.829 4.340 0.000 0.000 0.268 145 L C -1.836 175.151 176.870 0.196 0.000 0.964 145 L CA -0.505 54.441 54.840 0.177 0.000 0.839 145 L CB 1.727 43.848 42.059 0.103 0.000 1.276 145 L HN 0.719 nan 8.230 nan 0.000 0.403 146 I N 6.105 126.772 120.570 0.162 0.000 2.410 146 I HA 0.377 4.547 4.170 0.000 0.000 0.286 146 I C -0.765 175.363 176.117 0.018 0.000 1.009 146 I CA -0.525 60.819 61.300 0.073 0.000 1.111 146 I CB 1.568 39.620 38.000 0.088 0.000 1.262 146 I HN 0.434 nan 8.210 nan 0.000 0.443 147 L N 6.393 127.590 121.223 -0.043 0.000 2.292 147 L HA 0.471 4.811 4.340 0.000 0.000 0.284 147 L C 0.070 176.840 176.870 -0.166 0.000 1.065 147 L CA -0.174 54.614 54.840 -0.087 0.000 0.806 147 L CB 1.330 43.327 42.059 -0.103 0.000 1.175 147 L HN 0.627 nan 8.230 nan 0.000 0.431 148 E N 3.182 123.295 120.200 -0.145 0.000 2.248 148 E HA 0.238 4.588 4.350 0.000 0.000 0.267 148 E C -0.894 175.605 176.600 -0.169 0.000 0.877 148 E CA -0.730 55.567 56.400 -0.171 0.000 0.759 148 E CB 1.716 31.362 29.700 -0.090 0.000 1.182 148 E HN 0.513 nan 8.360 nan 0.000 0.418 149 E N 3.284 123.360 120.200 -0.206 0.000 2.442 149 E HA 0.122 4.472 4.350 0.000 0.000 0.262 149 E C -2.152 174.422 176.600 -0.043 0.000 1.004 149 E CA -0.440 55.895 56.400 -0.107 0.000 0.928 149 E CB 0.839 30.532 29.700 -0.012 0.000 0.937 149 E HN 0.379 nan 8.360 nan 0.000 0.446 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 150 P CB 0.000 31.699 31.700 -0.002 0.000 0.726