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 1vq5_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 0.000 174.834 174.900 -0.110 0.000 0.946 1 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 2 I N -1.730 118.749 120.570 -0.152 0.000 3.078 2 I HA 0.871 5.041 4.170 0.000 0.000 0.318 2 I C 0.103 176.096 176.117 -0.208 0.000 1.016 2 I CA -0.647 60.523 61.300 -0.218 0.000 1.130 2 I CB 1.788 39.580 38.000 -0.347 0.000 1.397 2 I HN 0.390 nan 8.210 nan 0.000 0.570 3 S N -0.001 115.569 115.700 -0.218 0.000 2.632 3 S HA 0.496 4.966 4.470 0.000 0.000 0.289 3 S C -1.211 173.268 174.600 -0.202 0.000 1.115 3 S CA -0.446 57.658 58.200 -0.160 0.000 0.889 3 S CB 1.161 64.329 63.200 -0.053 0.000 1.116 3 S HN 0.460 nan 8.310 nan 0.000 0.486 4 Y N 2.287 122.546 120.300 -0.068 0.000 2.605 4 Y HA 0.034 4.584 4.550 0.000 0.000 0.336 4 Y C 1.941 177.784 175.900 -0.096 0.000 1.111 4 Y CA -0.029 58.023 58.100 -0.080 0.000 1.422 4 Y CB 0.176 38.583 38.460 -0.087 0.000 1.193 4 Y HN 0.777 nan 8.280 nan 0.000 0.526 5 S N 0.721 116.423 115.700 0.003 0.000 2.607 5 S HA 0.120 4.590 4.470 0.000 0.000 0.224 5 S C 0.318 174.899 174.600 -0.032 0.000 0.969 5 S CA -0.056 58.145 58.200 0.002 0.000 0.927 5 S CB -0.205 63.038 63.200 0.071 0.000 0.772 5 S HN 0.286 nan 8.310 nan 0.000 0.533 6 V N 1.522 121.361 119.914 -0.125 0.000 2.823 6 V HA 0.373 4.493 4.120 0.000 0.000 0.312 6 V C -0.439 175.596 176.094 -0.099 0.000 1.072 6 V CA -1.108 61.099 62.300 -0.154 0.000 0.937 6 V CB 2.131 33.738 31.823 -0.361 0.000 1.013 6 V HN 0.335 nan 8.190 nan 0.000 0.430 7 E N 2.169 122.327 120.200 -0.069 0.000 2.354 7 E HA 0.635 4.985 4.350 0.000 0.000 0.269 7 E C -0.370 176.181 176.600 -0.082 0.000 1.036 7 E CA -0.284 56.079 56.400 -0.061 0.000 0.876 7 E CB 1.505 31.183 29.700 -0.038 0.000 1.009 7 E HN 0.793 nan 8.360 nan 0.000 0.416 8 A N 2.823 125.584 122.820 -0.098 0.000 2.398 8 A HA 0.181 4.501 4.320 0.000 0.000 0.301 8 A C -1.005 176.531 177.584 -0.079 0.000 1.041 8 A CA -0.807 51.167 52.037 -0.105 0.000 0.711 8 A CB 1.282 20.180 19.000 -0.170 0.000 1.240 8 A HN 0.639 nan 8.150 nan 0.000 0.420 9 D N 4.768 125.138 120.400 -0.050 0.000 2.352 9 D HA 0.157 4.797 4.640 0.000 0.000 0.245 9 D C -1.236 175.058 176.300 -0.010 0.000 1.224 9 D CA -1.426 52.560 54.000 -0.023 0.000 0.879 9 D CB 1.240 42.038 40.800 -0.004 0.000 1.057 9 D HN 0.268 nan 8.370 nan 0.000 0.491 10 P HA -0.162 nan 4.420 nan 0.000 0.218 10 P C 0.599 177.966 177.300 0.112 0.000 1.146 10 P CA 0.898 64.013 63.100 0.025 0.000 0.813 10 P CB 0.519 32.225 31.700 0.010 0.000 0.778 11 D N -0.388 120.073 120.400 0.102 0.000 2.277 11 D HA -0.035 4.605 4.640 0.000 0.000 0.208 11 D C 1.239 177.712 176.300 0.288 0.000 0.962 11 D CA 1.572 55.657 54.000 0.142 0.000 0.865 11 D CB -0.074 40.764 40.800 0.064 0.000 0.939 11 D HN 0.358 nan 8.370 nan 0.000 0.510 12 T N -2.714 111.980 114.554 0.233 0.000 3.393 12 T HA 0.283 4.633 4.350 0.000 0.000 0.298 12 T C 0.127 174.801 174.700 -0.044 0.000 1.004 12 T CA -0.491 61.753 62.100 0.240 0.000 0.956 12 T CB 0.650 69.595 68.868 0.129 0.000 1.182 12 T HN -0.279 nan 8.240 nan 0.000 0.497 13 T N 1.679 116.156 114.554 -0.128 0.000 2.956 13 T HA 0.758 5.108 4.350 0.000 0.000 0.312 13 T C -1.378 173.130 174.700 -0.318 0.000 1.151 13 T CA -0.506 61.438 62.100 -0.260 0.000 1.024 13 T CB 1.836 70.623 68.868 -0.135 0.000 1.140 13 T HN 0.532 nan 8.240 nan 0.000 0.473 14 A N 2.970 125.592 122.820 -0.329 0.000 2.355 14 A HA 0.861 5.181 4.320 0.000 0.000 0.317 14 A C -0.646 176.858 177.584 -0.133 0.000 1.094 14 A CA -0.749 51.156 52.037 -0.221 0.000 0.764 14 A CB 1.165 20.015 19.000 -0.250 0.000 1.230 14 A HN 0.718 nan 8.150 nan 0.000 0.448 15 K N 0.103 120.445 120.400 -0.096 0.000 2.295 15 K HA 0.876 5.196 4.320 0.000 0.000 0.239 15 K C -0.693 175.953 176.600 0.077 0.000 0.991 15 K CA -0.582 55.674 56.287 -0.052 0.000 0.845 15 K CB 2.547 34.870 32.500 -0.294 0.000 1.197 15 K HN 1.086 nan 8.250 nan 0.000 0.441 16 A N 1.512 124.458 122.820 0.211 0.000 2.599 16 A HA 0.689 5.009 4.320 0.000 0.000 0.294 16 A C -1.614 176.055 177.584 0.142 0.000 1.055 16 A CA -0.744 51.384 52.037 0.152 0.000 0.683 16 A CB 1.353 20.396 19.000 0.072 0.000 1.278 16 A HN 0.595 nan 8.150 nan 0.000 0.412 17 M N 1.104 120.733 119.600 0.048 0.000 2.578 17 M HA 0.508 4.988 4.480 0.000 0.000 0.276 17 M C -1.657 174.606 176.300 -0.061 0.000 1.245 17 M CA -0.330 54.944 55.300 -0.042 0.000 0.871 17 M CB 2.347 34.884 32.600 -0.106 0.000 1.722 17 M HN 0.602 nan 8.290 nan 0.000 0.473 18 L N 1.797 122.963 121.223 -0.094 0.000 2.346 18 L HA 0.693 5.033 4.340 0.000 0.000 0.274 18 L C -0.606 176.222 176.870 -0.069 0.000 1.007 18 L CA -1.052 53.736 54.840 -0.087 0.000 0.818 18 L CB 1.757 43.737 42.059 -0.132 0.000 1.284 18 L HN 0.568 nan 8.230 nan 0.000 0.424 19 R N 1.541 122.011 120.500 -0.049 0.000 2.686 19 R HA 0.270 4.610 4.340 0.000 0.000 0.286 19 R C -0.427 175.854 176.300 -0.031 0.000 0.969 19 R CA -0.838 55.236 56.100 -0.043 0.000 0.898 19 R CB 1.688 31.964 30.300 -0.040 0.000 1.183 19 R HN 0.632 nan 8.270 nan 0.000 0.456 20 E N 1.569 121.749 120.200 -0.033 0.000 2.162 20 E HA -0.257 4.093 4.350 0.000 0.000 0.209 20 E C -0.353 176.237 176.600 -0.016 0.000 1.328 20 E CA 0.768 57.151 56.400 -0.028 0.000 0.712 20 E CB -0.460 29.224 29.700 -0.027 0.000 1.107 20 E HN 0.121 nan 8.360 nan 0.000 0.347 21 R N 1.032 121.527 120.500 -0.008 0.000 2.389 21 R HA 0.105 4.445 4.340 0.000 0.000 0.295 21 R C 0.477 176.786 176.300 0.014 0.000 1.075 21 R CA 0.124 56.229 56.100 0.007 0.000 1.005 21 R CB 0.507 30.817 30.300 0.016 0.000 0.987 21 R HN 0.319 nan 8.270 nan 0.000 0.452 22 Q N 4.468 124.278 119.800 0.016 0.000 2.566 22 Q HA 0.263 4.603 4.340 0.000 0.000 0.221 22 Q C 0.127 176.142 176.000 0.025 0.000 1.195 22 Q CA 0.065 55.876 55.803 0.012 0.000 0.967 22 Q CB 0.370 29.114 28.738 0.010 0.000 1.337 22 Q HN 0.482 nan 8.270 nan 0.000 0.553 23 M N -2.015 117.604 119.600 0.032 0.000 2.721 23 M HA 0.458 4.938 4.480 0.000 0.000 0.271 23 M C -0.625 175.686 176.300 0.018 0.000 1.259 23 M CA -1.068 54.259 55.300 0.045 0.000 0.835 23 M CB 1.761 34.420 32.600 0.099 0.000 1.689 23 M HN 0.050 nan 8.290 nan 0.000 0.470 24 S N 0.615 116.289 115.700 -0.043 0.000 2.515 24 S HA 0.110 4.580 4.470 0.000 0.000 0.285 24 S C 0.267 174.840 174.600 -0.045 0.000 1.265 24 S CA -0.295 57.791 58.200 -0.191 0.000 1.079 24 S CB -0.069 62.705 63.200 -0.709 0.000 0.877 24 S HN 0.648 nan 8.310 nan 0.000 0.493 25 F N 5.547 125.388 119.950 -0.181 0.000 2.367 25 F HA 0.175 4.702 4.527 0.000 0.000 0.298 25 F C 1.774 177.475 175.800 -0.166 0.000 1.094 25 F CA 1.225 59.150 58.000 -0.125 0.000 1.409 25 F CB -0.227 38.698 39.000 -0.126 0.000 1.064 25 F HN 0.654 nan 8.300 nan 0.000 0.528 26 K N -0.663 119.490 120.400 -0.412 0.000 2.097 26 K HA -0.140 4.180 4.320 0.000 0.000 0.205 26 K C 1.942 178.321 176.600 -0.368 0.000 1.050 26 K CA 1.734 57.676 56.287 -0.575 0.000 0.938 26 K CB -0.457 31.624 32.500 -0.698 0.000 0.718 26 K HN 0.473 nan 8.250 nan 0.000 0.442 27 H N -0.385 118.490 119.070 -0.325 0.000 2.389 27 H HA -0.024 4.532 4.556 0.000 0.000 0.299 27 H C 2.225 177.408 175.328 -0.242 0.000 1.081 27 H CA 0.758 56.643 56.048 -0.272 0.000 1.345 27 H CB 0.272 29.993 29.762 -0.069 0.000 1.393 27 H HN 0.091 nan 8.280 nan 0.000 0.520 28 S N 0.747 116.423 115.700 -0.040 0.000 2.368 28 S HA -0.141 4.329 4.470 0.000 0.000 0.225 28 S C 1.905 176.426 174.600 -0.132 0.000 1.030 28 S CA 1.190 59.400 58.200 0.015 0.000 0.999 28 S CB -0.050 63.281 63.200 0.219 0.000 0.844 28 S HN 0.411 nan 8.310 nan 0.000 0.459 29 K N 1.586 121.794 120.400 -0.320 0.000 2.057 29 K HA -0.039 4.281 4.320 0.000 0.000 0.207 29 K C 2.445 178.898 176.600 -0.246 0.000 1.049 29 K CA 1.224 57.323 56.287 -0.313 0.000 0.931 29 K CB -0.384 31.873 32.500 -0.405 0.000 0.714 29 K HN 0.333 nan 8.250 nan 0.000 0.440 30 A N 1.847 124.506 122.820 -0.270 0.000 1.865 30 A HA -0.181 4.139 4.320 0.000 0.000 0.217 30 A C 2.202 179.685 177.584 -0.168 0.000 1.191 30 A CA 1.521 53.425 52.037 -0.223 0.000 0.623 30 A CB -0.713 18.109 19.000 -0.298 0.000 0.826 30 A HN 0.194 nan 8.150 nan 0.000 0.444 31 I N -0.354 120.071 120.570 -0.242 0.000 2.179 31 I HA -0.254 3.916 4.170 0.000 0.000 0.242 31 I C 3.009 178.940 176.117 -0.310 0.000 1.088 31 I CA 1.002 62.097 61.300 -0.340 0.000 1.357 31 I CB -0.621 36.915 38.000 -0.773 0.000 1.051 31 I HN 0.363 nan 8.210 nan 0.000 0.409 32 A N 1.273 123.937 122.820 -0.259 0.000 1.849 32 A HA -0.300 4.020 4.320 0.000 0.000 0.217 32 A C 2.481 180.014 177.584 -0.085 0.000 1.202 32 A CA 2.251 54.272 52.037 -0.026 0.000 0.629 32 A CB -0.924 18.113 19.000 0.061 0.000 0.834 32 A HN 0.381 nan 8.150 nan 0.000 0.447 33 R N -0.511 119.913 120.500 -0.127 0.000 2.133 33 R HA -0.266 4.074 4.340 0.000 0.000 0.247 33 R C 2.070 178.286 176.300 -0.140 0.000 1.151 33 R CA 2.253 58.270 56.100 -0.139 0.000 0.971 33 R CB -0.239 29.961 30.300 -0.167 0.000 0.866 33 R HN 0.584 nan 8.270 nan 0.000 0.447 34 E N 0.762 120.877 120.200 -0.142 0.000 2.076 34 E HA -0.103 4.247 4.350 0.000 0.000 0.190 34 E C 1.907 178.365 176.600 -0.236 0.000 0.979 34 E CA 1.495 57.789 56.400 -0.177 0.000 0.807 34 E CB -0.174 29.451 29.700 -0.126 0.000 0.761 34 E HN 0.643 nan 8.360 nan 0.000 0.454 35 I N -1.600 118.871 120.570 -0.165 0.000 3.059 35 I HA 0.113 4.283 4.170 0.000 0.000 0.270 35 I C 1.073 177.143 176.117 -0.079 0.000 1.238 35 I CA -0.137 61.082 61.300 -0.134 0.000 1.478 35 I CB -0.300 37.697 38.000 -0.006 0.000 1.097 35 I HN -0.142 nan 8.210 nan 0.000 0.455 36 K N 2.182 122.541 120.400 -0.068 0.000 2.485 36 K HA 0.169 4.489 4.320 0.000 0.000 0.277 36 K C 1.205 177.770 176.600 -0.058 0.000 0.990 36 K CA 1.309 57.566 56.287 -0.050 0.000 0.994 36 K CB 0.241 32.702 32.500 -0.066 0.000 0.906 36 K HN 0.499 nan 8.250 nan 0.000 0.488 37 G N 2.489 111.268 108.800 -0.034 0.000 2.284 37 G HA2 -0.295 3.665 3.960 0.000 0.000 0.247 37 G HA3 -0.295 3.665 3.960 0.000 0.000 0.247 37 G C -0.051 174.828 174.900 -0.035 0.000 1.012 37 G CA 0.513 45.592 45.100 -0.034 0.000 0.618 37 G HN 0.619 nan 8.290 nan 0.000 0.521 38 K N 0.466 120.840 120.400 -0.044 0.000 2.117 38 K HA 0.520 4.840 4.320 0.000 0.000 0.240 38 K C 0.282 176.876 176.600 -0.011 0.000 1.031 38 K CA -0.037 56.227 56.287 -0.039 0.000 0.909 38 K CB 0.463 32.925 32.500 -0.064 0.000 1.097 38 K HN 0.064 nan 8.250 nan 0.000 0.492 39 T N 0.803 115.356 114.554 -0.002 0.000 2.897 39 T HA 0.143 4.493 4.350 0.000 0.000 0.294 39 T C 1.269 175.984 174.700 0.025 0.000 1.004 39 T CA -0.088 62.018 62.100 0.011 0.000 1.106 39 T CB 1.340 70.216 68.868 0.014 0.000 0.949 39 T HN 0.650 nan 8.240 nan 0.000 0.520 40 A N 3.634 126.470 122.820 0.028 0.000 1.927 40 A HA -0.075 4.245 4.320 0.000 0.000 0.220 40 A C 2.421 180.037 177.584 0.052 0.000 1.185 40 A CA 2.364 54.427 52.037 0.042 0.000 0.639 40 A CB -1.311 17.710 19.000 0.035 0.000 0.820 40 A HN 0.933 nan 8.150 nan 0.000 0.451 41 G N -0.709 108.118 108.800 0.044 0.000 2.418 41 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 41 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 41 G C 1.421 176.355 174.900 0.056 0.000 1.158 41 G CA 0.992 46.120 45.100 0.048 0.000 0.771 41 G HN 0.691 nan 8.290 nan 0.000 0.545 42 E N 0.682 120.911 120.200 0.050 0.000 2.047 42 E HA -0.020 4.330 4.350 0.000 0.000 0.191 42 E C 2.955 179.611 176.600 0.095 0.000 0.987 42 E CA 0.734 57.168 56.400 0.056 0.000 0.799 42 E CB -0.241 29.473 29.700 0.023 0.000 0.752 42 E HN 0.383 nan 8.360 nan 0.000 0.449 43 A N 1.224 124.094 122.820 0.084 0.000 1.917 43 A HA -0.195 4.125 4.320 0.000 0.000 0.219 43 A C 2.545 180.233 177.584 0.173 0.000 1.182 43 A CA 1.535 53.651 52.037 0.132 0.000 0.633 43 A CB -0.841 18.224 19.000 0.109 0.000 0.819 43 A HN 0.123 nan 8.150 nan 0.000 0.448 44 V N 0.597 120.585 119.914 0.123 0.000 2.261 44 V HA -0.255 3.865 4.120 0.000 0.000 0.246 44 V C 2.252 178.404 176.094 0.098 0.000 1.047 44 V CA 2.272 64.635 62.300 0.105 0.000 1.015 44 V CB -0.880 30.990 31.823 0.078 0.000 0.642 44 V HN 0.522 nan 8.190 nan 0.000 0.446 45 D N -0.930 119.528 120.400 0.096 0.000 2.116 45 D HA -0.237 4.403 4.640 0.000 0.000 0.193 45 D C 1.954 178.316 176.300 0.104 0.000 0.998 45 D CA 1.952 56.003 54.000 0.085 0.000 0.836 45 D CB -0.379 40.470 40.800 0.081 0.000 0.951 45 D HN 0.571 nan 8.370 nan 0.000 0.449 46 Y N 1.702 122.013 120.300 0.018 0.000 2.070 46 Y HA -0.207 4.343 4.550 0.000 0.000 0.280 46 Y C 2.332 178.240 175.900 0.013 0.000 1.148 46 Y CA 1.441 59.547 58.100 0.010 0.000 1.125 46 Y CB -0.637 37.822 38.460 -0.001 0.000 0.975 46 Y HN -0.087 nan 8.280 nan 0.000 0.492 47 L N 0.096 121.299 121.223 -0.034 0.000 2.127 47 L HA -0.224 4.116 4.340 0.000 0.000 0.211 47 L C 2.304 179.110 176.870 -0.106 0.000 1.089 47 L CA 1.792 56.556 54.840 -0.126 0.000 0.757 47 L CB -0.603 41.481 42.059 0.042 0.000 0.899 47 L HN 0.360 nan 8.230 nan 0.000 0.434 48 E N 0.153 120.327 120.200 -0.043 0.000 2.152 48 E HA -0.147 4.203 4.350 0.000 0.000 0.192 48 E C 2.286 178.854 176.600 -0.053 0.000 0.983 48 E CA 0.974 57.357 56.400 -0.027 0.000 0.818 48 E CB -0.083 29.619 29.700 0.003 0.000 0.758 48 E HN 0.503 nan 8.360 nan 0.000 0.467 49 A N 1.025 123.794 122.820 -0.085 0.000 1.968 49 A HA -0.071 4.249 4.320 0.000 0.000 0.217 49 A C 2.448 179.973 177.584 -0.099 0.000 1.169 49 A CA 0.670 52.660 52.037 -0.079 0.000 0.638 49 A CB -0.337 18.623 19.000 -0.066 0.000 0.812 49 A HN 0.077 nan 8.150 nan 0.000 0.446 50 V N 0.446 120.238 119.914 -0.203 0.000 2.270 50 V HA -0.254 3.866 4.120 0.000 0.000 0.245 50 V C 2.401 178.486 176.094 -0.015 0.000 1.043 50 V CA 2.006 64.221 62.300 -0.142 0.000 1.014 50 V CB -0.677 30.959 31.823 -0.311 0.000 0.645 50 V HN 0.579 nan 8.190 nan 0.000 0.447 51 I N 0.107 120.648 120.570 -0.048 0.000 2.335 51 I HA -0.248 3.922 4.170 0.000 0.000 0.251 51 I C 2.552 178.648 176.117 -0.036 0.000 1.129 51 I CA 1.630 62.917 61.300 -0.021 0.000 1.402 51 I CB -0.336 37.656 38.000 -0.014 0.000 1.069 51 I HN 0.353 nan 8.210 nan 0.000 0.424 52 E N 1.003 121.176 120.200 -0.045 0.000 2.208 52 E HA -0.056 4.294 4.350 0.000 0.000 0.193 52 E C 1.461 177.997 176.600 -0.107 0.000 0.988 52 E CA 1.003 57.368 56.400 -0.059 0.000 0.828 52 E CB -0.098 29.576 29.700 -0.044 0.000 0.763 52 E HN 0.451 nan 8.360 nan 0.000 0.478 53 G N 0.288 109.023 108.800 -0.108 0.000 2.130 53 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 53 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 53 G C 0.311 175.115 174.900 -0.161 0.000 0.999 53 G CA 0.401 45.309 45.100 -0.320 0.000 0.686 53 G HN 0.338 nan 8.290 nan 0.000 0.515 54 D N -0.682 119.720 120.400 0.004 0.000 2.398 54 D HA 0.206 4.846 4.640 0.000 0.000 0.210 54 D C 0.789 177.149 176.300 0.100 0.000 1.094 54 D CA 0.551 54.574 54.000 0.039 0.000 0.839 54 D CB 0.827 41.630 40.800 0.005 0.000 0.963 54 D HN 0.444 nan 8.370 nan 0.000 0.506 55 Q N 1.226 121.104 119.800 0.130 0.000 2.274 55 Q HA 0.307 4.647 4.340 0.000 0.000 0.268 55 Q C -2.837 173.134 176.000 -0.049 0.000 1.015 55 Q CA -1.796 54.031 55.803 0.040 0.000 0.775 55 Q CB 3.202 31.888 28.738 -0.087 0.000 1.256 55 Q HN -0.122 nan 8.270 nan 0.000 0.442 56 P HA 0.239 nan 4.420 nan 0.000 0.286 56 P C -0.858 176.311 177.300 -0.219 0.000 1.261 56 P CA -0.451 62.368 63.100 -0.468 0.000 0.821 56 P CB 1.492 32.920 31.700 -0.454 0.000 1.013 57 V N 4.920 124.663 119.914 -0.285 0.000 2.364 57 V HA 0.231 4.351 4.120 0.000 0.000 0.272 57 V C -2.042 174.055 176.094 0.005 0.000 1.036 57 V CA -1.989 60.300 62.300 -0.018 0.000 0.880 57 V CB 0.886 32.739 31.823 0.049 0.000 0.991 57 V HN 0.535 nan 8.190 nan 0.000 0.460 58 P HA 0.123 nan 4.420 nan 0.000 0.268 58 P C -0.703 176.805 177.300 0.347 0.000 1.205 58 P CA 0.331 63.514 63.100 0.138 0.000 0.771 58 P CB 0.198 31.912 31.700 0.024 0.000 0.858 59 F N 2.822 122.800 119.950 0.046 0.000 2.359 59 F HA 0.259 4.787 4.527 0.000 0.000 0.370 59 F C 1.349 177.191 175.800 0.070 0.000 1.077 59 F CA -0.539 57.485 58.000 0.040 0.000 1.136 59 F CB 1.114 40.178 39.000 0.107 0.000 1.387 59 F HN 0.222 nan 8.300 nan 0.000 0.468 60 K N 1.392 121.693 120.400 -0.164 0.000 2.314 60 K HA -0.052 4.268 4.320 0.000 0.000 0.198 60 K C 1.506 177.962 176.600 -0.239 0.000 1.045 60 K CA 0.500 56.457 56.287 -0.549 0.000 0.988 60 K CB 0.418 32.330 32.500 -0.980 0.000 0.783 60 K HN 0.564 nan 8.250 nan 0.000 0.484 61 Q N -0.135 119.513 119.800 -0.254 0.000 2.481 61 Q HA 0.023 4.363 4.340 0.000 0.000 0.219 61 Q C 0.236 176.011 176.000 -0.375 0.000 0.920 61 Q CA 0.182 55.769 55.803 -0.360 0.000 0.915 61 Q CB 0.724 29.110 28.738 -0.586 0.000 1.057 61 Q HN 0.276 nan 8.270 nan 0.000 0.581 62 H N 2.052 121.077 119.070 -0.074 0.000 2.588 62 H HA 0.162 4.718 4.556 0.000 0.000 0.223 62 H C -0.408 174.978 175.328 0.096 0.000 1.804 62 H CA -0.021 56.001 56.048 -0.043 0.000 1.269 62 H CB 0.010 29.673 29.762 -0.166 0.000 1.670 62 H HN 0.445 nan 8.280 nan 0.000 0.539 63 N N -0.365 118.480 118.700 0.241 0.000 2.177 63 N HA -0.080 4.660 4.740 0.000 0.000 0.218 63 N C 0.106 175.752 175.510 0.227 0.000 1.182 63 N CA -0.312 52.934 53.050 0.326 0.000 0.882 63 N CB 0.118 38.836 38.487 0.384 0.000 1.052 63 N HN 0.102 nan 8.380 nan 0.000 0.519 64 S N -0.206 115.599 115.700 0.176 0.000 2.546 64 S HA 0.394 4.864 4.470 0.000 0.000 0.290 64 S C 1.421 176.089 174.600 0.113 0.000 1.262 64 S CA 0.260 58.534 58.200 0.124 0.000 1.083 64 S CB 0.033 63.293 63.200 0.101 0.000 0.859 64 S HN 0.723 nan 8.310 nan 0.000 0.495 65 G N 1.809 110.659 108.800 0.082 0.000 2.184 65 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 65 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 65 G C 0.098 175.033 174.900 0.058 0.000 0.975 65 G CA -0.009 45.125 45.100 0.056 0.000 0.642 65 G HN 1.213 nan 8.290 nan 0.000 0.536 66 V N 1.495 121.467 119.914 0.097 0.000 2.555 66 V HA 0.575 4.695 4.120 0.000 0.000 0.286 66 V C 1.467 177.590 176.094 0.049 0.000 1.044 66 V CA 0.079 62.430 62.300 0.084 0.000 1.026 66 V CB 1.158 33.068 31.823 0.144 0.000 0.981 66 V HN 0.708 nan 8.190 nan 0.000 0.480 67 G N 2.902 111.705 108.800 0.005 0.000 2.483 67 G HA2 0.248 4.208 3.960 0.000 0.000 0.248 67 G HA3 0.248 4.208 3.960 0.000 0.000 0.248 67 G C -0.214 174.724 174.900 0.064 0.000 1.248 67 G CA -0.364 44.721 45.100 -0.026 0.000 0.838 67 G HN 0.843 nan 8.290 nan 0.000 0.566 68 H N 0.652 119.677 119.070 -0.076 0.000 2.690 68 H HA 0.224 4.780 4.556 0.000 0.000 0.365 68 H C -0.066 175.220 175.328 -0.071 0.000 1.142 68 H CA -0.175 55.816 56.048 -0.095 0.000 1.417 68 H CB 0.925 30.623 29.762 -0.106 0.000 1.446 68 H HN 0.115 nan 8.280 nan 0.000 0.599 69 K N 1.239 121.664 120.400 0.041 0.000 2.397 69 K HA 0.097 4.417 4.320 0.000 0.000 0.253 69 K C 0.726 177.327 176.600 0.002 0.000 0.932 69 K CA -0.414 55.878 56.287 0.008 0.000 0.795 69 K CB 2.106 34.574 32.500 -0.054 0.000 1.159 69 K HN 0.730 nan 8.250 nan 0.000 0.424 70 S N 2.064 117.774 115.700 0.017 0.000 2.368 70 S HA -0.147 4.323 4.470 0.000 0.000 0.225 70 S C 1.339 175.945 174.600 0.009 0.000 1.030 70 S CA 1.007 59.213 58.200 0.010 0.000 0.999 70 S CB -0.093 63.117 63.200 0.016 0.000 0.844 70 S HN 0.574 nan 8.310 nan 0.000 0.459 71 K N 0.847 121.257 120.400 0.018 0.000 2.442 71 K HA 0.146 4.466 4.320 0.000 0.000 0.198 71 K C -0.019 176.594 176.600 0.021 0.000 1.042 71 K CA 0.203 56.504 56.287 0.024 0.000 0.958 71 K CB -0.263 32.260 32.500 0.038 0.000 0.766 71 K HN 0.249 nan 8.250 nan 0.000 0.474 72 V N 2.179 122.100 119.914 0.012 0.000 2.572 72 V HA -0.030 4.090 4.120 0.000 0.000 0.291 72 V C -0.216 175.902 176.094 0.041 0.000 1.039 72 V CA -0.109 62.214 62.300 0.038 0.000 1.055 72 V CB 1.093 32.954 31.823 0.064 0.000 0.969 72 V HN 0.133 nan 8.190 nan 0.000 0.482 73 D N 2.900 123.332 120.400 0.053 0.000 2.308 73 D HA 0.574 5.214 4.640 0.000 0.000 0.242 73 D C 0.754 177.098 176.300 0.073 0.000 1.059 73 D CA 0.686 54.712 54.000 0.043 0.000 0.830 73 D CB 1.312 42.126 40.800 0.024 0.000 1.161 73 D HN 0.824 nan 8.370 nan 0.000 0.494 74 G N 3.339 112.181 108.800 0.069 0.000 2.148 74 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 74 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 74 G C -0.222 174.820 174.900 0.235 0.000 0.981 74 G CA 0.332 45.493 45.100 0.102 0.000 0.670 74 G HN 0.494 nan 8.290 nan 0.000 0.528 75 W N -0.760 120.493 121.300 -0.078 0.000 2.923 75 W HA 0.409 5.069 4.660 0.000 0.000 0.373 75 W C -0.333 176.096 176.519 -0.150 0.000 1.205 75 W CA 0.372 57.657 57.345 -0.101 0.000 1.180 75 W CB 0.518 29.933 29.460 -0.076 0.000 1.477 75 W HN 0.101 nan 8.180 nan 0.000 0.581 76 D N 0.752 120.647 120.400 -0.841 0.000 2.932 76 D HA 0.246 4.886 4.640 0.000 0.000 0.294 76 D C 0.536 176.593 176.300 -0.404 0.000 1.119 76 D CA 0.270 53.837 54.000 -0.721 0.000 0.980 76 D CB -0.604 39.383 40.800 -1.354 0.000 1.361 76 D HN 0.328 nan 8.370 nan 0.000 0.466 77 A N 0.020 122.626 122.820 -0.357 0.000 2.401 77 A HA 0.647 4.967 4.320 0.000 0.000 0.259 77 A C 0.546 178.199 177.584 0.115 0.000 1.103 77 A CA 0.458 52.522 52.037 0.044 0.000 0.789 77 A CB 0.249 19.366 19.000 0.194 0.000 1.035 77 A HN 0.524 nan 8.150 nan 0.000 0.491 78 G N 1.097 109.809 108.800 -0.146 0.000 2.601 78 G HA2 0.597 4.557 3.960 0.000 0.000 0.291 78 G HA3 0.597 4.557 3.960 0.000 0.000 0.291 78 G C -0.968 173.466 174.900 -0.777 0.000 1.456 78 G CA -0.747 44.086 45.100 -0.445 0.000 0.804 78 G HN 0.820 nan 8.290 nan 0.000 0.499 79 R N -1.455 118.348 120.500 -1.161 0.000 2.962 79 R HA 0.490 4.830 4.340 0.000 0.000 0.256 79 R C -1.397 174.331 176.300 -0.952 0.000 1.199 79 R CA -0.885 54.622 56.100 -0.989 0.000 1.012 79 R CB 1.543 31.300 30.300 -0.905 0.000 1.289 79 R HN 0.495 nan 8.270 nan 0.000 0.462 80 Y N 0.209 120.346 120.300 -0.271 0.000 2.638 80 Y HA 0.304 4.854 4.550 0.000 0.000 0.367 80 Y C -2.130 173.676 175.900 -0.156 0.000 1.001 80 Y CA -2.375 55.612 58.100 -0.187 0.000 1.133 80 Y CB 0.484 38.858 38.460 -0.144 0.000 1.199 80 Y HN 0.207 nan 8.280 nan 0.000 0.642 81 P HA -0.011 nan 4.420 nan 0.000 0.262 81 P C 0.614 177.916 177.300 0.004 0.000 1.455 81 P CA 0.296 63.332 63.100 -0.106 0.000 1.217 81 P CB 0.276 31.858 31.700 -0.196 0.000 1.625 82 E N 2.654 122.878 120.200 0.040 0.000 2.106 82 E HA -0.206 4.144 4.350 0.000 0.000 0.192 82 E C 1.652 178.296 176.600 0.074 0.000 0.984 82 E CA 0.932 57.359 56.400 0.046 0.000 0.806 82 E CB -0.237 29.485 29.700 0.037 0.000 0.750 82 E HN 0.224 nan 8.360 nan 0.000 0.458 83 K N 0.636 121.098 120.400 0.103 0.000 1.984 83 K HA -0.076 4.244 4.320 0.000 0.000 0.209 83 K C 2.280 178.971 176.600 0.152 0.000 1.046 83 K CA 1.317 57.675 56.287 0.118 0.000 0.934 83 K CB -0.373 32.204 32.500 0.127 0.000 0.717 83 K HN 0.214 nan 8.250 nan 0.000 0.438 84 A N 0.578 123.512 122.820 0.190 0.000 1.940 84 A HA -0.147 4.173 4.320 0.000 0.000 0.219 84 A C 2.165 179.912 177.584 0.271 0.000 1.176 84 A CA 2.084 54.271 52.037 0.251 0.000 0.631 84 A CB -0.594 18.546 19.000 0.233 0.000 0.814 84 A HN 0.358 nan 8.150 nan 0.000 0.446 85 S N -0.435 115.340 115.700 0.125 0.000 2.368 85 S HA -0.132 4.338 4.470 0.000 0.000 0.225 85 S C 1.929 176.626 174.600 0.162 0.000 1.030 85 S CA 1.555 59.811 58.200 0.094 0.000 0.999 85 S CB -0.203 63.001 63.200 0.006 0.000 0.844 85 S HN 0.643 nan 8.310 nan 0.000 0.459 86 K N 1.191 121.670 120.400 0.131 0.000 2.147 86 K HA 0.029 4.349 4.320 0.000 0.000 0.205 86 K C 2.262 178.943 176.600 0.134 0.000 1.049 86 K CA 1.083 57.436 56.287 0.111 0.000 0.936 86 K CB -0.225 32.324 32.500 0.081 0.000 0.722 86 K HN 0.329 nan 8.250 nan 0.000 0.446 87 A N 0.460 123.387 122.820 0.179 0.000 1.968 87 A HA -0.075 4.245 4.320 0.000 0.000 0.217 87 A C 1.750 179.406 177.584 0.120 0.000 1.169 87 A CA 0.979 53.099 52.037 0.138 0.000 0.638 87 A CB -0.442 18.644 19.000 0.143 0.000 0.812 87 A HN 0.159 nan 8.150 nan 0.000 0.446 88 F N -0.104 119.875 119.950 0.049 0.000 2.325 88 F HA 0.064 4.591 4.527 0.000 0.000 0.299 88 F C 1.881 177.711 175.800 0.049 0.000 1.090 88 F CA 0.685 58.715 58.000 0.051 0.000 1.392 88 F CB -0.205 38.830 39.000 0.059 0.000 1.053 88 F HN 0.089 nan 8.300 nan 0.000 0.521 89 L N -0.585 120.765 121.223 0.211 0.000 2.376 89 L HA -0.155 4.185 4.340 0.000 0.000 0.219 89 L C 1.451 178.371 176.870 0.082 0.000 1.133 89 L CA 0.783 55.702 54.840 0.131 0.000 0.816 89 L CB -0.399 41.722 42.059 0.104 0.000 0.933 89 L HN 0.029 nan 8.230 nan 0.000 0.449 90 D N -0.459 119.978 120.400 0.062 0.000 2.201 90 D HA -0.100 4.540 4.640 0.000 0.000 0.209 90 D C 1.934 178.239 176.300 0.008 0.000 0.961 90 D CA 0.561 54.579 54.000 0.029 0.000 0.861 90 D CB 0.079 40.889 40.800 0.017 0.000 0.997 90 D HN 0.052 nan 8.370 nan 0.000 0.486 91 L N 0.434 121.643 121.223 -0.024 0.000 2.083 91 L HA -0.057 4.283 4.340 0.000 0.000 0.209 91 L C 1.844 178.717 176.870 0.004 0.000 1.083 91 L CA 1.451 56.261 54.840 -0.051 0.000 0.752 91 L CB -0.324 41.631 42.059 -0.173 0.000 0.899 91 L HN 0.025 nan 8.230 nan 0.000 0.433 92 L N -0.919 120.328 121.223 0.041 0.000 2.179 92 L HA -0.114 4.226 4.340 0.000 0.000 0.208 92 L C 2.502 179.401 176.870 0.048 0.000 1.096 92 L CA 1.194 56.070 54.840 0.059 0.000 0.779 92 L CB -0.490 41.624 42.059 0.091 0.000 0.922 92 L HN 0.398 nan 8.230 nan 0.000 0.443 93 E N 0.596 120.823 120.200 0.045 0.000 2.110 93 E HA -0.269 4.081 4.350 0.000 0.000 0.193 93 E C 1.853 178.473 176.600 0.032 0.000 0.988 93 E CA 1.537 57.960 56.400 0.039 0.000 0.804 93 E CB 0.098 29.819 29.700 0.035 0.000 0.745 93 E HN 0.403 nan 8.360 nan 0.000 0.458 94 N N 0.034 118.749 118.700 0.026 0.000 2.109 94 N HA -0.094 4.646 4.740 0.000 0.000 0.188 94 N C 1.694 177.222 175.510 0.029 0.000 1.034 94 N CA 1.707 54.770 53.050 0.022 0.000 0.846 94 N CB -0.231 38.265 38.487 0.016 0.000 1.010 94 N HN 0.230 nan 8.380 nan 0.000 0.425 95 A N 0.126 122.964 122.820 0.030 0.000 1.865 95 A HA -0.121 4.199 4.320 0.000 0.000 0.217 95 A C 2.343 179.943 177.584 0.026 0.000 1.191 95 A CA 1.791 53.845 52.037 0.028 0.000 0.623 95 A CB -1.105 17.913 19.000 0.029 0.000 0.826 95 A HN 0.197 nan 8.150 nan 0.000 0.444 96 V N -0.151 119.783 119.914 0.034 0.000 2.594 96 V HA -0.157 3.963 4.120 0.000 0.000 0.253 96 V C 2.661 178.790 176.094 0.059 0.000 1.069 96 V CA 1.767 64.092 62.300 0.042 0.000 1.082 96 V CB -1.212 30.638 31.823 0.045 0.000 0.680 96 V HN 0.654 nan 8.190 nan 0.000 0.469 97 G N 0.113 108.945 108.800 0.054 0.000 2.404 97 G HA2 -0.234 3.726 3.960 0.000 0.000 0.214 97 G HA3 -0.234 3.726 3.960 0.000 0.000 0.214 97 G C 1.341 176.296 174.900 0.091 0.000 1.189 97 G CA 0.916 46.052 45.100 0.061 0.000 0.789 97 G HN 0.594 nan 8.290 nan 0.000 0.533 98 N N 1.129 119.874 118.700 0.076 0.000 2.094 98 N HA -0.136 4.604 4.740 0.000 0.000 0.191 98 N C 2.553 178.159 175.510 0.160 0.000 1.023 98 N CA 0.836 53.950 53.050 0.107 0.000 0.857 98 N CB -0.175 38.352 38.487 0.067 0.000 1.013 98 N HN 0.361 nan 8.380 nan 0.000 0.426 99 A N 1.990 124.881 122.820 0.117 0.000 1.859 99 A HA -0.227 4.093 4.320 0.000 0.000 0.217 99 A C 1.803 179.555 177.584 0.280 0.000 1.198 99 A CA 1.824 53.956 52.037 0.158 0.000 0.629 99 A CB -0.538 18.494 19.000 0.052 0.000 0.830 99 A HN 0.190 nan 8.150 nan 0.000 0.446 100 D N -1.517 118.997 120.400 0.191 0.000 2.117 100 D HA -0.162 4.478 4.640 0.000 0.000 0.197 100 D C 1.673 178.068 176.300 0.157 0.000 0.987 100 D CA 1.793 55.890 54.000 0.163 0.000 0.829 100 D CB -0.560 40.312 40.800 0.120 0.000 0.961 100 D HN 0.717 nan 8.370 nan 0.000 0.460 101 H N 0.687 119.806 119.070 0.081 0.000 2.543 101 H HA 0.006 4.562 4.556 0.000 0.000 0.286 101 H C 1.471 176.834 175.328 0.058 0.000 1.037 101 H CA 1.142 57.223 56.048 0.056 0.000 1.250 101 H CB 0.152 29.943 29.762 0.049 0.000 1.373 101 H HN 0.132 nan 8.280 nan 0.000 0.580 102 Q N -1.590 118.266 119.800 0.094 0.000 2.319 102 Q HA 0.206 4.546 4.340 0.000 0.000 0.209 102 Q C 1.116 177.029 176.000 -0.145 0.000 0.884 102 Q CA 0.345 56.164 55.803 0.028 0.000 0.938 102 Q CB 1.185 30.094 28.738 0.285 0.000 1.098 102 Q HN 0.630 nan 8.270 nan 0.000 0.517 103 G N 0.127 108.870 108.800 -0.094 0.000 2.201 103 G HA2 -0.225 3.735 3.960 0.000 0.000 0.212 103 G HA3 -0.225 3.735 3.960 0.000 0.000 0.212 103 G C -0.054 174.738 174.900 -0.180 0.000 0.994 103 G CA -0.467 44.521 45.100 -0.187 0.000 0.644 103 G HN 0.206 nan 8.290 nan 0.000 0.508 104 F N 1.104 121.053 119.950 -0.003 0.000 2.368 104 F HA 0.556 5.083 4.527 0.000 0.000 0.308 104 F C 0.846 176.652 175.800 0.011 0.000 1.198 104 F CA -0.134 57.868 58.000 0.004 0.000 1.130 104 F CB 0.482 39.487 39.000 0.008 0.000 1.300 104 F HN -0.033 nan 8.300 nan 0.000 0.537 105 D N 0.460 121.008 120.400 0.246 0.000 2.500 105 D HA 0.213 4.853 4.640 0.000 0.000 0.219 105 D C 1.138 177.509 176.300 0.118 0.000 1.137 105 D CA -0.067 54.014 54.000 0.136 0.000 0.946 105 D CB 0.448 41.306 40.800 0.096 0.000 1.022 105 D HN 0.565 nan 8.370 nan 0.000 0.518 106 G N 2.993 111.860 108.800 0.112 0.000 2.802 106 G HA2 -0.378 3.582 3.960 0.000 0.000 0.222 106 G HA3 -0.378 3.582 3.960 0.000 0.000 0.222 106 G C 1.141 176.068 174.900 0.045 0.000 1.248 106 G CA 0.916 46.058 45.100 0.070 0.000 0.787 106 G HN 0.609 nan 8.290 nan 0.000 0.643 107 E N 0.735 120.964 120.200 0.048 0.000 2.284 107 E HA -0.097 4.253 4.350 0.000 0.000 0.200 107 E C 2.573 179.195 176.600 0.036 0.000 1.008 107 E CA 0.716 57.141 56.400 0.041 0.000 0.829 107 E CB -0.203 29.522 29.700 0.042 0.000 0.744 107 E HN 0.472 nan 8.360 nan 0.000 0.491 108 A N 0.422 123.265 122.820 0.039 0.000 2.238 108 A HA 0.113 4.433 4.320 0.000 0.000 0.210 108 A C 1.090 178.688 177.584 0.024 0.000 1.179 108 A CA -0.085 51.973 52.037 0.034 0.000 0.827 108 A CB -0.016 19.009 19.000 0.042 0.000 0.856 108 A HN 0.071 nan 8.150 nan 0.000 0.488 109 M N 0.683 120.291 119.600 0.013 0.000 2.241 109 M HA 0.163 4.643 4.480 0.000 0.000 0.335 109 M C -0.150 176.144 176.300 -0.011 0.000 1.122 109 M CA 0.257 55.548 55.300 -0.015 0.000 1.164 109 M CB 0.874 33.431 32.600 -0.070 0.000 1.459 109 M HN 0.111 nan 8.290 nan 0.000 0.461 110 T N 2.875 117.420 114.554 -0.015 0.000 2.889 110 T HA 0.392 4.742 4.350 0.000 0.000 0.291 110 T C 0.272 174.971 174.700 -0.003 0.000 0.995 110 T CA -0.489 61.607 62.100 -0.006 0.000 1.092 110 T CB 0.371 69.236 68.868 -0.005 0.000 0.954 110 T HN 0.430 nan 8.240 nan 0.000 0.506 111 I N 3.748 124.324 120.570 0.009 0.000 2.357 111 I HA 0.090 4.260 4.170 0.000 0.000 0.300 111 I C 1.717 177.853 176.117 0.031 0.000 1.159 111 I CA -0.006 61.310 61.300 0.026 0.000 1.339 111 I CB 0.317 38.337 38.000 0.033 0.000 1.458 111 I HN 0.700 nan 8.210 nan 0.000 0.577 112 K N 5.218 125.645 120.400 0.046 0.000 2.155 112 K HA -0.079 4.241 4.320 0.000 0.000 0.203 112 K C 0.549 177.231 176.600 0.137 0.000 1.052 112 K CA 1.122 57.448 56.287 0.065 0.000 0.948 112 K CB 0.366 32.897 32.500 0.051 0.000 0.728 112 K HN 0.546 nan 8.250 nan 0.000 0.448 113 H N -0.753 118.335 119.070 0.031 0.000 3.026 113 H HA 0.322 4.878 4.556 0.000 0.000 0.352 113 H C -2.142 173.231 175.328 0.075 0.000 1.090 113 H CA -0.614 55.467 56.048 0.053 0.000 1.268 113 H CB 1.896 31.699 29.762 0.068 0.000 1.816 113 H HN -0.072 nan 8.280 nan 0.000 0.518 114 V N 4.106 123.866 119.914 -0.255 0.000 2.697 114 V HA 0.739 4.859 4.120 0.000 0.000 0.296 114 V C -1.790 174.199 176.094 -0.175 0.000 1.140 114 V CA 0.228 62.485 62.300 -0.072 0.000 0.921 114 V CB 1.069 32.927 31.823 0.059 0.000 1.036 114 V HN 1.032 nan 8.190 nan 0.000 0.438 115 A N 5.344 128.122 122.820 -0.070 0.000 2.488 115 A HA 1.009 5.329 4.320 0.000 0.000 0.298 115 A C -0.399 177.158 177.584 -0.046 0.000 1.044 115 A CA -0.079 51.900 52.037 -0.097 0.000 0.693 115 A CB 1.921 20.855 19.000 -0.109 0.000 1.272 115 A HN 2.157 nan 8.150 nan 0.000 0.402 116 A N 1.460 124.213 122.820 -0.110 0.000 2.306 116 A HA 0.781 5.101 4.320 0.000 0.000 0.314 116 A C -0.723 176.821 177.584 -0.067 0.000 1.164 116 A CA -0.320 51.747 52.037 0.050 0.000 0.822 116 A CB 0.303 19.407 19.000 0.174 0.000 1.130 116 A HN 0.964 nan 8.150 nan 0.000 0.496 117 H N 0.385 119.624 119.070 0.282 0.000 2.782 117 H HA 0.369 4.925 4.556 0.000 0.000 0.347 117 H C -0.526 174.658 175.328 -0.240 0.000 1.038 117 H CA -0.586 55.524 56.048 0.104 0.000 1.255 117 H CB 1.546 31.314 29.762 0.009 0.000 1.623 117 H HN 0.684 nan 8.280 nan 0.000 0.525 118 K N 2.836 122.785 120.400 -0.751 0.000 2.338 118 K HA 0.141 4.461 4.320 0.000 0.000 0.290 118 K C 0.006 176.399 176.600 -0.346 0.000 1.069 118 K CA -0.072 55.714 56.287 -0.835 0.000 0.941 118 K CB 0.372 32.086 32.500 -1.311 0.000 1.023 118 K HN 0.462 nan 8.250 nan 0.000 0.477 119 V N 3.190 122.978 119.914 -0.211 0.000 3.649 119 V HA 0.230 4.350 4.120 0.000 0.000 0.275 119 V C 0.839 176.864 176.094 -0.116 0.000 1.281 119 V CA 0.684 62.907 62.300 -0.130 0.000 1.143 119 V CB -0.213 31.557 31.823 -0.088 0.000 0.892 119 V HN 1.058 nan 8.190 nan 0.000 0.441 120 G N -0.083 108.635 108.800 -0.136 0.000 2.356 120 G HA2 0.253 4.213 3.960 0.000 0.000 0.288 120 G HA3 0.253 4.213 3.960 0.000 0.000 0.288 120 G C -1.685 173.158 174.900 -0.095 0.000 1.302 120 G CA -0.753 44.286 45.100 -0.101 0.000 0.887 120 G HN 0.108 nan 8.290 nan 0.000 0.521 121 E N -0.133 120.027 120.200 -0.067 0.000 2.275 121 E HA 0.341 4.691 4.350 0.000 0.000 0.270 121 E C -0.803 175.776 176.600 -0.034 0.000 0.882 121 E CA -0.689 55.678 56.400 -0.056 0.000 0.758 121 E CB 2.724 32.391 29.700 -0.056 0.000 1.195 121 E HN 0.542 nan 8.360 nan 0.000 0.419 122 Q N 3.013 122.798 119.800 -0.025 0.000 2.323 122 Q HA 0.070 4.410 4.340 0.000 0.000 0.257 122 Q C -0.608 175.395 176.000 0.005 0.000 1.022 122 Q CA -0.034 55.764 55.803 -0.007 0.000 0.919 122 Q CB 0.637 29.375 28.738 0.000 0.000 1.220 122 Q HN 0.402 nan 8.270 nan 0.000 0.427 123 Q N 2.018 121.825 119.800 0.012 0.000 2.314 123 Q HA 0.450 4.790 4.340 0.000 0.000 0.258 123 Q C -0.264 175.770 176.000 0.057 0.000 0.954 123 Q CA -0.003 55.816 55.803 0.028 0.000 0.890 123 Q CB 1.405 30.155 28.738 0.021 0.000 1.210 123 Q HN 0.772 nan 8.270 nan 0.000 0.410 124 G N 1.329 110.185 108.800 0.094 0.000 2.642 124 G HA2 0.647 4.607 3.960 0.000 0.000 0.293 124 G HA3 0.647 4.607 3.960 0.000 0.000 0.293 124 G C -1.485 173.513 174.900 0.163 0.000 1.341 124 G CA -0.580 44.607 45.100 0.146 0.000 0.916 124 G HN 0.366 nan 8.290 nan 0.000 0.474 125 R N -0.422 120.154 120.500 0.127 0.000 2.621 125 R HA 0.662 5.002 4.340 0.000 0.000 0.292 125 R C -1.007 175.302 176.300 0.015 0.000 0.969 125 R CA -0.915 55.238 56.100 0.088 0.000 0.887 125 R CB 1.782 32.104 30.300 0.038 0.000 1.180 125 R HN 0.487 nan 8.270 nan 0.000 0.450 126 K N 4.227 124.622 120.400 -0.009 0.000 2.535 126 K HA 0.529 4.849 4.320 0.000 0.000 0.253 126 K C -2.708 173.808 176.600 -0.139 0.000 0.953 126 K CA -2.196 53.965 56.287 -0.211 0.000 0.863 126 K CB 1.569 33.823 32.500 -0.410 0.000 1.111 126 K HN 0.283 nan 8.250 nan 0.000 0.431 127 P HA 0.112 nan 4.420 nan 0.000 0.264 127 P C -0.740 176.504 177.300 -0.092 0.000 1.193 127 P CA -0.054 62.989 63.100 -0.095 0.000 0.763 127 P CB 0.608 32.251 31.700 -0.094 0.000 0.810 128 R N 1.891 122.360 120.500 -0.051 0.000 2.939 128 R HA 0.751 5.091 4.340 0.000 0.000 0.254 128 R C -0.181 176.105 176.300 -0.025 0.000 1.123 128 R CA -1.181 54.898 56.100 -0.035 0.000 1.020 128 R CB 1.147 31.443 30.300 -0.008 0.000 1.206 128 R HN 0.426 nan 8.270 nan 0.000 0.491 129 A N 1.023 123.834 122.820 -0.016 0.000 2.406 129 A HA 0.333 4.653 4.320 0.000 0.000 0.243 129 A C 0.547 178.128 177.584 -0.006 0.000 1.082 129 A CA 0.013 52.043 52.037 -0.011 0.000 0.786 129 A CB 0.039 19.035 19.000 -0.006 0.000 1.029 129 A HN 0.805 nan 8.150 nan 0.000 0.495 130 M N -0.680 118.916 119.600 -0.006 0.000 2.939 130 M HA -0.182 4.298 4.480 0.000 0.000 0.202 130 M C 0.955 177.253 176.300 -0.004 0.000 0.592 130 M CA 1.402 56.700 55.300 -0.004 0.000 0.749 130 M CB -2.733 29.867 32.600 0.000 0.000 2.692 130 M HN 2.503 nan 8.290 nan 0.000 0.382 131 G N 0.730 109.525 108.800 -0.008 0.000 2.147 131 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 131 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 131 G C 0.082 174.978 174.900 -0.006 0.000 1.005 131 G CA 0.812 45.907 45.100 -0.008 0.000 0.713 131 G HN 0.841 nan 8.290 nan 0.000 0.515 132 R N -0.075 120.421 120.500 -0.005 0.000 2.832 132 R HA 0.847 5.187 4.340 0.000 0.000 0.271 132 R C -0.229 176.069 176.300 -0.003 0.000 0.996 132 R CA 0.057 56.156 56.100 -0.001 0.000 0.977 132 R CB 1.639 31.942 30.300 0.005 0.000 1.168 132 R HN 0.808 nan 8.270 nan 0.000 0.482 133 A N 1.149 123.971 122.820 0.004 0.000 2.423 133 A HA 0.673 4.993 4.320 0.000 0.000 0.304 133 A C -1.115 176.486 177.584 0.028 0.000 1.104 133 A CA -0.533 51.508 52.037 0.005 0.000 0.757 133 A CB 1.763 20.763 19.000 -0.000 0.000 1.313 133 A HN 0.895 nan 8.150 nan 0.000 0.423 134 S N -0.218 115.511 115.700 0.049 0.000 2.618 134 S HA 0.810 5.280 4.470 0.000 0.000 0.277 134 S C -0.071 174.609 174.600 0.133 0.000 1.138 134 S CA -0.172 58.078 58.200 0.083 0.000 0.844 134 S CB 1.110 64.367 63.200 0.096 0.000 1.127 134 S HN 2.223 nan 8.310 nan 0.000 0.474 135 A N 1.170 124.067 122.820 0.130 0.000 2.520 135 A HA 0.422 4.742 4.320 0.000 0.000 0.235 135 A C -0.355 177.397 177.584 0.279 0.000 1.065 135 A CA -0.188 51.939 52.037 0.151 0.000 0.764 135 A CB -0.123 18.924 19.000 0.078 0.000 1.002 135 A HN 0.988 nan 8.150 nan 0.000 0.502 136 W N 4.083 125.381 121.300 -0.003 0.000 2.073 136 W HA 0.205 4.865 4.660 0.000 0.000 0.295 136 W C -1.270 175.246 176.519 -0.005 0.000 1.005 136 W CA -0.769 56.574 57.345 -0.002 0.000 1.451 136 W CB 0.796 30.256 29.460 -0.000 0.000 1.515 136 W HN 0.825 nan 8.180 nan 0.000 0.341 137 N N 1.250 119.908 118.700 -0.070 0.000 2.485 137 N HA 0.467 5.207 4.740 0.000 0.000 0.280 137 N C -0.681 174.758 175.510 -0.119 0.000 1.205 137 N CA -0.291 52.723 53.050 -0.059 0.000 0.959 137 N CB 1.760 40.221 38.487 -0.043 0.000 1.206 137 N HN -0.064 nan 8.380 nan 0.000 0.545 138 S N 0.851 116.511 115.700 -0.067 0.000 2.519 138 S HA 0.530 5.000 4.470 0.000 0.000 0.309 138 S C -2.639 171.924 174.600 -0.062 0.000 1.100 138 S CA -1.089 57.071 58.200 -0.067 0.000 1.059 138 S CB 2.111 65.293 63.200 -0.029 0.000 1.008 138 S HN 0.330 nan 8.310 nan 0.000 0.478 139 P HA 0.286 nan 4.420 nan 0.000 0.274 139 P C -0.997 176.272 177.300 -0.052 0.000 1.231 139 P CA -0.462 62.596 63.100 -0.069 0.000 0.790 139 P CB 0.419 32.090 31.700 -0.048 0.000 0.951 140 Q N 0.710 120.465 119.800 -0.074 0.000 2.325 140 Q HA 0.533 4.873 4.340 0.000 0.000 0.270 140 Q C -1.176 174.783 176.000 -0.068 0.000 1.020 140 Q CA -0.831 54.939 55.803 -0.055 0.000 0.785 140 Q CB 1.978 30.682 28.738 -0.057 0.000 1.259 140 Q HN 0.167 nan 8.270 nan 0.000 0.452 141 V N 2.000 121.904 119.914 -0.016 0.000 2.680 141 V HA 0.421 4.541 4.120 0.000 0.000 0.309 141 V C -0.815 175.288 176.094 0.014 0.000 1.052 141 V CA -0.801 61.510 62.300 0.019 0.000 0.908 141 V CB 2.211 34.115 31.823 0.134 0.000 1.001 141 V HN 0.688 nan 8.190 nan 0.000 0.431 142 D N 1.703 122.122 120.400 0.031 0.000 2.350 142 D HA 0.678 5.318 4.640 0.000 0.000 0.245 142 D C -1.093 175.247 176.300 0.067 0.000 1.036 142 D CA -0.045 53.962 54.000 0.012 0.000 0.848 142 D CB 2.274 43.066 40.800 -0.012 0.000 1.307 142 D HN 0.423 nan 8.370 nan 0.000 0.469 143 V N 1.775 121.680 119.914 -0.015 0.000 2.733 143 V HA 0.465 4.585 4.120 0.000 0.000 0.306 143 V C -1.289 174.775 176.094 -0.050 0.000 1.084 143 V CA -0.669 61.620 62.300 -0.020 0.000 0.905 143 V CB 1.799 33.491 31.823 -0.219 0.000 1.010 143 V HN 0.608 nan 8.190 nan 0.000 0.424 144 E N 6.030 126.251 120.200 0.035 0.000 2.222 144 E HA 0.745 5.095 4.350 0.000 0.000 0.272 144 E C -1.362 175.330 176.600 0.154 0.000 0.982 144 E CA -0.996 55.417 56.400 0.022 0.000 0.842 144 E CB 2.688 32.380 29.700 -0.012 0.000 1.144 144 E HN 0.545 nan 8.360 nan 0.000 0.397 145 L N 2.238 123.594 121.223 0.223 0.000 2.493 145 L HA 0.507 4.847 4.340 0.000 0.000 0.265 145 L C -1.925 175.086 176.870 0.235 0.000 0.954 145 L CA -0.524 54.442 54.840 0.211 0.000 0.844 145 L CB 1.841 43.963 42.059 0.105 0.000 1.302 145 L HN 0.742 nan 8.230 nan 0.000 0.405 146 I N 5.972 126.660 120.570 0.197 0.000 2.439 146 I HA 0.394 4.564 4.170 0.000 0.000 0.285 146 I C -0.710 175.425 176.117 0.031 0.000 1.021 146 I CA -0.507 60.846 61.300 0.088 0.000 1.091 146 I CB 1.694 39.734 38.000 0.067 0.000 1.242 146 I HN 0.473 nan 8.210 nan 0.000 0.439 147 L N 5.669 126.868 121.223 -0.040 0.000 2.379 147 L HA 0.548 4.888 4.340 0.000 0.000 0.269 147 L C 0.015 176.803 176.870 -0.136 0.000 1.084 147 L CA -0.272 54.521 54.840 -0.078 0.000 0.802 147 L CB 1.321 43.313 42.059 -0.112 0.000 1.175 147 L HN 0.609 nan 8.230 nan 0.000 0.448 148 E N 1.037 121.169 120.200 -0.114 0.000 2.331 148 E HA 0.226 4.576 4.350 0.000 0.000 0.275 148 E C -1.266 175.283 176.600 -0.084 0.000 0.895 148 E CA -0.714 55.617 56.400 -0.114 0.000 0.753 148 E CB 1.727 31.396 29.700 -0.051 0.000 1.216 148 E HN 0.516 nan 8.360 nan 0.000 0.434 149 E N 3.468 123.631 120.200 -0.063 0.000 2.452 149 E HA 0.063 4.413 4.350 0.000 0.000 0.261 149 E C -1.987 174.628 176.600 0.025 0.000 0.987 149 E CA -1.056 55.359 56.400 0.026 0.000 0.926 149 E CB 0.260 30.036 29.700 0.127 0.000 0.934 149 E HN 0.333 nan 8.360 nan 0.000 0.452 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.114 63.100 0.023 0.000 0.800 150 P CB 0.000 31.715 31.700 0.026 0.000 0.726