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 3cc7_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 -0.130 0.000 0.946 1 G CA 0.000 45.039 45.100 -0.101 0.000 0.502 2 I N -1.636 118.827 120.570 -0.178 0.000 3.276 2 I HA 0.802 4.972 4.170 0.000 0.000 0.306 2 I C 0.054 176.032 176.117 -0.233 0.000 1.060 2 I CA -0.488 60.665 61.300 -0.245 0.000 1.133 2 I CB 1.432 39.205 38.000 -0.378 0.000 1.473 2 I HN 0.369 nan 8.210 nan 0.000 0.649 3 S N -0.008 115.546 115.700 -0.244 0.000 2.595 3 S HA 0.465 4.935 4.470 0.000 0.000 0.281 3 S C -1.187 173.284 174.600 -0.215 0.000 1.117 3 S CA -0.469 57.612 58.200 -0.198 0.000 0.873 3 S CB 1.207 64.361 63.200 -0.077 0.000 1.108 3 S HN 0.458 nan 8.310 nan 0.000 0.477 4 Y N 2.265 122.551 120.300 -0.024 0.000 2.745 4 Y HA -0.015 4.535 4.550 0.000 0.000 0.335 4 Y C 1.964 177.846 175.900 -0.029 0.000 1.212 4 Y CA 0.167 58.266 58.100 -0.001 0.000 1.535 4 Y CB 0.146 38.608 38.460 0.003 0.000 1.220 4 Y HN 0.786 nan 8.280 nan 0.000 0.531 5 S N 0.819 116.573 115.700 0.089 0.000 2.607 5 S HA 0.144 4.614 4.470 0.000 0.000 0.224 5 S C 0.195 174.764 174.600 -0.053 0.000 0.969 5 S CA -0.124 58.090 58.200 0.024 0.000 0.927 5 S CB -0.291 62.955 63.200 0.077 0.000 0.772 5 S HN 0.268 nan 8.310 nan 0.000 0.533 6 V N 1.403 121.260 119.914 -0.094 0.000 2.735 6 V HA 0.385 4.505 4.120 0.000 0.000 0.310 6 V C -0.267 175.782 176.094 -0.074 0.000 1.061 6 V CA -1.079 61.119 62.300 -0.169 0.000 0.913 6 V CB 1.963 33.532 31.823 -0.423 0.000 1.005 6 V HN 0.290 nan 8.190 nan 0.000 0.428 7 E N 2.204 122.366 120.200 -0.064 0.000 2.373 7 E HA 0.546 4.896 4.350 0.000 0.000 0.267 7 E C -0.198 176.364 176.600 -0.063 0.000 1.032 7 E CA -0.056 56.315 56.400 -0.047 0.000 0.889 7 E CB 1.273 30.952 29.700 -0.035 0.000 0.984 7 E HN 0.851 nan 8.360 nan 0.000 0.425 8 A N 3.310 126.088 122.820 -0.071 0.000 2.375 8 A HA 0.168 4.488 4.320 0.000 0.000 0.295 8 A C -1.055 176.493 177.584 -0.060 0.000 1.066 8 A CA -0.841 51.147 52.037 -0.081 0.000 0.722 8 A CB 1.290 20.208 19.000 -0.136 0.000 1.206 8 A HN 0.570 nan 8.150 nan 0.000 0.435 9 D N 4.695 125.072 120.400 -0.037 0.000 2.346 9 D HA 0.163 4.803 4.640 0.000 0.000 0.260 9 D C -1.061 175.240 176.300 0.001 0.000 1.252 9 D CA -1.577 52.415 54.000 -0.013 0.000 0.895 9 D CB 1.261 42.061 40.800 0.000 0.000 1.097 9 D HN 0.270 nan 8.370 nan 0.000 0.489 10 P HA -0.136 nan 4.420 nan 0.000 0.219 10 P C 0.500 177.871 177.300 0.118 0.000 1.146 10 P CA 0.752 63.876 63.100 0.038 0.000 0.808 10 P CB 0.548 32.261 31.700 0.021 0.000 0.779 11 D N -0.189 120.273 120.400 0.103 0.000 2.224 11 D HA -0.046 4.594 4.640 0.000 0.000 0.205 11 D C 1.271 177.748 176.300 0.294 0.000 0.965 11 D CA 1.514 55.596 54.000 0.138 0.000 0.852 11 D CB -0.356 40.480 40.800 0.061 0.000 0.947 11 D HN 0.325 nan 8.370 nan 0.000 0.494 12 T N -2.810 111.886 114.554 0.237 0.000 3.415 12 T HA 0.379 4.729 4.350 0.000 0.000 0.282 12 T C 0.120 174.791 174.700 -0.048 0.000 1.007 12 T CA -0.552 61.682 62.100 0.222 0.000 0.958 12 T CB 0.522 69.458 68.868 0.112 0.000 1.171 12 T HN -0.272 nan 8.240 nan 0.000 0.500 13 T N 1.452 115.941 114.554 -0.108 0.000 2.932 13 T HA 0.750 5.100 4.350 0.000 0.000 0.318 13 T C -1.545 172.982 174.700 -0.288 0.000 1.265 13 T CA -0.523 61.428 62.100 -0.248 0.000 1.036 13 T CB 1.864 70.661 68.868 -0.118 0.000 1.209 13 T HN 0.559 nan 8.240 nan 0.000 0.484 14 A N 2.634 125.279 122.820 -0.292 0.000 2.386 14 A HA 0.871 5.191 4.320 0.000 0.000 0.311 14 A C -0.826 176.684 177.584 -0.125 0.000 1.068 14 A CA -0.749 51.179 52.037 -0.181 0.000 0.743 14 A CB 1.293 20.169 19.000 -0.207 0.000 1.258 14 A HN 0.703 nan 8.150 nan 0.000 0.429 15 K N 0.040 120.384 120.400 -0.094 0.000 2.350 15 K HA 0.887 5.207 4.320 0.000 0.000 0.241 15 K C -0.727 175.908 176.600 0.057 0.000 0.994 15 K CA -0.578 55.656 56.287 -0.089 0.000 0.839 15 K CB 2.586 34.879 32.500 -0.345 0.000 1.244 15 K HN 1.152 nan 8.250 nan 0.000 0.443 16 A N 1.500 124.433 122.820 0.190 0.000 2.599 16 A HA 0.652 4.972 4.320 0.000 0.000 0.294 16 A C -1.642 176.048 177.584 0.175 0.000 1.055 16 A CA -0.731 51.402 52.037 0.161 0.000 0.683 16 A CB 1.310 20.355 19.000 0.075 0.000 1.278 16 A HN 0.584 nan 8.150 nan 0.000 0.412 17 M N 1.415 121.059 119.600 0.074 0.000 2.520 17 M HA 0.515 4.995 4.480 0.000 0.000 0.283 17 M C -1.582 174.684 176.300 -0.058 0.000 1.237 17 M CA -0.380 54.906 55.300 -0.024 0.000 0.885 17 M CB 2.333 34.879 32.600 -0.091 0.000 1.727 17 M HN 0.615 nan 8.290 nan 0.000 0.468 18 L N 2.196 123.360 121.223 -0.099 0.000 2.334 18 L HA 0.653 4.993 4.340 0.000 0.000 0.276 18 L C -0.537 176.285 176.870 -0.081 0.000 1.014 18 L CA -1.037 53.744 54.840 -0.098 0.000 0.815 18 L CB 1.548 43.517 42.059 -0.151 0.000 1.268 18 L HN 0.553 nan 8.230 nan 0.000 0.428 19 R N 2.045 122.508 120.500 -0.061 0.000 2.534 19 R HA 0.262 4.602 4.340 0.000 0.000 0.301 19 R C -0.237 176.036 176.300 -0.046 0.000 0.961 19 R CA -0.731 55.335 56.100 -0.057 0.000 0.871 19 R CB 1.554 31.824 30.300 -0.050 0.000 1.170 19 R HN 0.638 nan 8.270 nan 0.000 0.446 20 E N 1.359 121.529 120.200 -0.050 0.000 2.365 20 E HA -0.258 4.092 4.350 0.000 0.000 0.237 20 E C -0.368 176.214 176.600 -0.031 0.000 1.238 20 E CA 0.750 57.124 56.400 -0.044 0.000 0.718 20 E CB -0.469 29.207 29.700 -0.039 0.000 1.218 20 E HN 0.209 nan 8.360 nan 0.000 0.387 21 R N 1.058 121.542 120.500 -0.026 0.000 2.401 21 R HA 0.081 4.421 4.340 0.000 0.000 0.299 21 R C 0.406 176.707 176.300 0.001 0.000 1.064 21 R CA 0.284 56.379 56.100 -0.008 0.000 1.000 21 R CB 0.393 30.691 30.300 -0.004 0.000 0.973 21 R HN 0.312 nan 8.270 nan 0.000 0.438 22 Q N 4.444 124.248 119.800 0.006 0.000 2.423 22 Q HA 0.263 4.603 4.340 0.000 0.000 0.235 22 Q C 0.096 176.110 176.000 0.024 0.000 1.100 22 Q CA 0.145 55.952 55.803 0.006 0.000 0.908 22 Q CB 0.528 29.269 28.738 0.005 0.000 1.312 22 Q HN 0.479 nan 8.270 nan 0.000 0.497 23 M N -1.562 118.056 119.600 0.030 0.000 2.732 23 M HA 0.411 4.891 4.480 0.000 0.000 0.272 23 M C -0.795 175.523 176.300 0.031 0.000 1.203 23 M CA -1.026 54.306 55.300 0.053 0.000 0.841 23 M CB 1.697 34.359 32.600 0.104 0.000 1.685 23 M HN 0.105 nan 8.290 nan 0.000 0.492 24 S N 0.861 116.550 115.700 -0.019 0.000 2.546 24 S HA 0.113 4.583 4.470 0.000 0.000 0.290 24 S C 0.358 174.934 174.600 -0.039 0.000 1.262 24 S CA -0.282 57.814 58.200 -0.174 0.000 1.083 24 S CB -0.094 62.695 63.200 -0.686 0.000 0.859 24 S HN 0.636 nan 8.310 nan 0.000 0.495 25 F N 5.789 125.627 119.950 -0.186 0.000 2.186 25 F HA 0.077 4.604 4.527 0.000 0.000 0.299 25 F C 1.835 177.526 175.800 -0.182 0.000 1.090 25 F CA 1.482 59.401 58.000 -0.135 0.000 1.307 25 F CB -0.390 38.527 39.000 -0.138 0.000 1.019 25 F HN 0.673 nan 8.300 nan 0.000 0.489 26 K N -0.722 119.402 120.400 -0.460 0.000 2.147 26 K HA -0.188 4.132 4.320 0.000 0.000 0.205 26 K C 1.943 178.303 176.600 -0.399 0.000 1.049 26 K CA 1.867 57.761 56.287 -0.655 0.000 0.936 26 K CB -0.496 31.516 32.500 -0.813 0.000 0.722 26 K HN 0.508 nan 8.250 nan 0.000 0.446 27 H N -0.465 118.404 119.070 -0.334 0.000 2.395 27 H HA 0.008 4.564 4.556 0.000 0.000 0.299 27 H C 2.265 177.454 175.328 -0.231 0.000 1.070 27 H CA 0.720 56.590 56.048 -0.296 0.000 1.356 27 H CB 0.307 30.021 29.762 -0.080 0.000 1.401 27 H HN 0.090 nan 8.280 nan 0.000 0.524 28 S N 0.921 116.628 115.700 0.011 0.000 2.368 28 S HA -0.145 4.325 4.470 0.000 0.000 0.225 28 S C 1.883 176.442 174.600 -0.070 0.000 1.030 28 S CA 1.194 59.455 58.200 0.103 0.000 0.999 28 S CB -0.063 63.335 63.200 0.330 0.000 0.844 28 S HN 0.417 nan 8.310 nan 0.000 0.459 29 K N 1.792 122.036 120.400 -0.261 0.000 2.032 29 K HA -0.041 4.279 4.320 0.000 0.000 0.209 29 K C 2.446 178.903 176.600 -0.238 0.000 1.048 29 K CA 1.307 57.424 56.287 -0.285 0.000 0.927 29 K CB -0.413 31.846 32.500 -0.401 0.000 0.712 29 K HN 0.345 nan 8.250 nan 0.000 0.441 30 A N 1.620 124.276 122.820 -0.272 0.000 1.902 30 A HA -0.143 4.177 4.320 0.000 0.000 0.217 30 A C 2.178 179.644 177.584 -0.196 0.000 1.181 30 A CA 1.317 53.204 52.037 -0.250 0.000 0.623 30 A CB -0.584 18.189 19.000 -0.378 0.000 0.818 30 A HN 0.185 nan 8.150 nan 0.000 0.443 31 I N -0.528 119.882 120.570 -0.268 0.000 2.193 31 I HA -0.219 3.951 4.170 0.000 0.000 0.240 31 I C 3.021 178.907 176.117 -0.384 0.000 1.084 31 I CA 0.914 61.986 61.300 -0.380 0.000 1.365 31 I CB -0.458 37.075 38.000 -0.778 0.000 1.064 31 I HN 0.348 nan 8.210 nan 0.000 0.410 32 A N 1.088 123.705 122.820 -0.338 0.000 1.859 32 A HA -0.303 4.017 4.320 0.000 0.000 0.217 32 A C 2.443 179.954 177.584 -0.122 0.000 1.198 32 A CA 2.232 54.212 52.037 -0.094 0.000 0.629 32 A CB -0.876 18.154 19.000 0.050 0.000 0.830 32 A HN 0.382 nan 8.150 nan 0.000 0.446 33 R N -0.508 119.904 120.500 -0.146 0.000 2.119 33 R HA -0.264 4.076 4.340 0.000 0.000 0.246 33 R C 2.098 178.303 176.300 -0.158 0.000 1.146 33 R CA 2.240 58.252 56.100 -0.147 0.000 0.962 33 R CB -0.273 29.925 30.300 -0.170 0.000 0.863 33 R HN 0.547 nan 8.270 nan 0.000 0.442 34 E N 0.792 120.883 120.200 -0.181 0.000 2.107 34 E HA -0.122 4.228 4.350 0.000 0.000 0.191 34 E C 1.879 178.298 176.600 -0.300 0.000 0.982 34 E CA 1.563 57.823 56.400 -0.235 0.000 0.809 34 E CB -0.187 29.380 29.700 -0.223 0.000 0.756 34 E HN 0.663 nan 8.360 nan 0.000 0.459 35 I N -1.960 118.465 120.570 -0.242 0.000 3.251 35 I HA 0.117 4.287 4.170 0.000 0.000 0.277 35 I C 0.967 177.018 176.117 -0.109 0.000 1.268 35 I CA -0.109 61.075 61.300 -0.194 0.000 1.449 35 I CB -0.157 37.790 38.000 -0.088 0.000 1.083 35 I HN -0.161 nan 8.210 nan 0.000 0.464 36 K N 2.129 122.472 120.400 -0.095 0.000 2.436 36 K HA 0.206 4.526 4.320 0.000 0.000 0.275 36 K C 1.212 177.775 176.600 -0.062 0.000 0.999 36 K CA 1.216 57.467 56.287 -0.060 0.000 0.980 36 K CB 0.352 32.817 32.500 -0.059 0.000 0.919 36 K HN 0.501 nan 8.250 nan 0.000 0.484 37 G N 2.888 111.667 108.800 -0.036 0.000 2.284 37 G HA2 -0.282 3.678 3.960 0.000 0.000 0.247 37 G HA3 -0.282 3.678 3.960 0.000 0.000 0.247 37 G C -0.047 174.830 174.900 -0.037 0.000 1.012 37 G CA 0.296 45.375 45.100 -0.034 0.000 0.618 37 G HN 0.604 nan 8.290 nan 0.000 0.521 38 K N 0.715 121.085 120.400 -0.050 0.000 2.138 38 K HA 0.497 4.817 4.320 0.000 0.000 0.251 38 K C 0.372 176.961 176.600 -0.017 0.000 1.015 38 K CA 0.034 56.295 56.287 -0.043 0.000 0.917 38 K CB 0.512 32.971 32.500 -0.068 0.000 1.021 38 K HN 0.081 nan 8.250 nan 0.000 0.485 39 T N 0.782 115.332 114.554 -0.006 0.000 2.910 39 T HA 0.139 4.489 4.350 0.000 0.000 0.293 39 T C 1.329 176.039 174.700 0.017 0.000 1.015 39 T CA -0.005 62.097 62.100 0.004 0.000 1.094 39 T CB 1.299 70.172 68.868 0.009 0.000 0.968 39 T HN 0.656 nan 8.240 nan 0.000 0.521 40 A N 3.439 126.270 122.820 0.018 0.000 1.903 40 A HA -0.058 4.262 4.320 0.000 0.000 0.219 40 A C 2.434 180.046 177.584 0.045 0.000 1.191 40 A CA 2.364 54.420 52.037 0.033 0.000 0.638 40 A CB -1.390 17.625 19.000 0.026 0.000 0.823 40 A HN 0.939 nan 8.150 nan 0.000 0.451 41 G N -0.761 108.063 108.800 0.039 0.000 2.418 41 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 41 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 41 G C 1.425 176.357 174.900 0.053 0.000 1.158 41 G CA 0.995 46.122 45.100 0.045 0.000 0.771 41 G HN 0.687 nan 8.290 nan 0.000 0.545 42 E N 0.592 120.821 120.200 0.047 0.000 2.077 42 E HA -0.049 4.301 4.350 0.000 0.000 0.193 42 E C 2.953 179.608 176.600 0.090 0.000 0.989 42 E CA 0.740 57.174 56.400 0.056 0.000 0.800 42 E CB -0.205 29.513 29.700 0.030 0.000 0.746 42 E HN 0.407 nan 8.360 nan 0.000 0.452 43 A N 1.127 123.993 122.820 0.077 0.000 1.908 43 A HA -0.166 4.154 4.320 0.000 0.000 0.218 43 A C 2.536 180.217 177.584 0.161 0.000 1.181 43 A CA 1.345 53.450 52.037 0.114 0.000 0.627 43 A CB -0.734 18.317 19.000 0.085 0.000 0.818 43 A HN 0.116 nan 8.150 nan 0.000 0.445 44 V N 0.651 120.634 119.914 0.115 0.000 2.295 44 V HA -0.255 3.865 4.120 0.000 0.000 0.246 44 V C 2.196 178.345 176.094 0.092 0.000 1.049 44 V CA 2.297 64.657 62.300 0.100 0.000 1.024 44 V CB -0.893 30.975 31.823 0.075 0.000 0.648 44 V HN 0.490 nan 8.190 nan 0.000 0.447 45 D N -1.098 119.357 120.400 0.092 0.000 2.123 45 D HA -0.204 4.436 4.640 0.000 0.000 0.196 45 D C 1.891 178.242 176.300 0.086 0.000 0.992 45 D CA 1.646 55.692 54.000 0.076 0.000 0.833 45 D CB -0.305 40.540 40.800 0.075 0.000 0.954 45 D HN 0.592 nan 8.370 nan 0.000 0.455 46 Y N 1.487 121.796 120.300 0.016 0.000 2.070 46 Y HA -0.155 4.395 4.550 0.000 0.000 0.279 46 Y C 2.265 178.173 175.900 0.013 0.000 1.134 46 Y CA 1.410 59.516 58.100 0.010 0.000 1.113 46 Y CB -0.588 37.871 38.460 -0.002 0.000 0.981 46 Y HN -0.116 nan 8.280 nan 0.000 0.487 47 L N 0.212 121.445 121.223 0.017 0.000 2.129 47 L HA -0.255 4.085 4.340 0.000 0.000 0.212 47 L C 2.301 179.124 176.870 -0.079 0.000 1.087 47 L CA 1.882 56.687 54.840 -0.058 0.000 0.757 47 L CB -0.606 41.504 42.059 0.086 0.000 0.896 47 L HN 0.388 nan 8.230 nan 0.000 0.434 48 E N -0.068 120.110 120.200 -0.036 0.000 2.152 48 E HA -0.134 4.216 4.350 0.000 0.000 0.192 48 E C 2.301 178.865 176.600 -0.060 0.000 0.983 48 E CA 0.920 57.303 56.400 -0.027 0.000 0.818 48 E CB -0.070 29.631 29.700 0.001 0.000 0.758 48 E HN 0.501 nan 8.360 nan 0.000 0.467 49 A N 0.892 123.652 122.820 -0.100 0.000 1.968 49 A HA -0.083 4.237 4.320 0.000 0.000 0.217 49 A C 2.421 179.931 177.584 -0.125 0.000 1.169 49 A CA 0.713 52.688 52.037 -0.104 0.000 0.638 49 A CB -0.334 18.602 19.000 -0.107 0.000 0.812 49 A HN 0.079 nan 8.150 nan 0.000 0.446 50 V N 0.355 120.139 119.914 -0.217 0.000 2.307 50 V HA -0.256 3.864 4.120 0.000 0.000 0.245 50 V C 2.396 178.484 176.094 -0.011 0.000 1.045 50 V CA 2.002 64.220 62.300 -0.137 0.000 1.024 50 V CB -0.694 30.967 31.823 -0.269 0.000 0.651 50 V HN 0.578 nan 8.190 nan 0.000 0.449 51 I N 0.014 120.558 120.570 -0.043 0.000 2.264 51 I HA -0.242 3.928 4.170 0.000 0.000 0.248 51 I C 2.520 178.610 176.117 -0.045 0.000 1.111 51 I CA 1.545 62.832 61.300 -0.021 0.000 1.382 51 I CB -0.296 37.697 38.000 -0.012 0.000 1.060 51 I HN 0.319 nan 8.210 nan 0.000 0.418 52 E N 0.785 120.950 120.200 -0.059 0.000 2.347 52 E HA -0.031 4.319 4.350 0.000 0.000 0.196 52 E C 1.432 177.948 176.600 -0.140 0.000 1.008 52 E CA 0.843 57.196 56.400 -0.078 0.000 0.852 52 E CB -0.083 29.581 29.700 -0.060 0.000 0.783 52 E HN 0.460 nan 8.360 nan 0.000 0.505 53 G N 0.339 109.035 108.800 -0.174 0.000 2.132 53 G HA2 -0.229 3.731 3.960 0.000 0.000 0.234 53 G HA3 -0.229 3.731 3.960 0.000 0.000 0.234 53 G C 0.492 175.221 174.900 -0.284 0.000 0.989 53 G CA 0.432 45.258 45.100 -0.457 0.000 0.676 53 G HN 0.326 nan 8.290 nan 0.000 0.522 54 D N -0.669 119.691 120.400 -0.066 0.000 2.392 54 D HA 0.167 4.807 4.640 0.000 0.000 0.206 54 D C 0.922 177.268 176.300 0.076 0.000 1.046 54 D CA 0.768 54.766 54.000 -0.003 0.000 0.865 54 D CB 0.623 41.408 40.800 -0.024 0.000 0.969 54 D HN 0.462 nan 8.370 nan 0.000 0.509 55 Q N 1.034 120.896 119.800 0.103 0.000 2.275 55 Q HA 0.290 4.630 4.340 0.000 0.000 0.266 55 Q C -2.781 173.211 176.000 -0.013 0.000 1.002 55 Q CA -1.928 53.890 55.803 0.025 0.000 0.761 55 Q CB 3.087 31.735 28.738 -0.150 0.000 1.255 55 Q HN -0.120 nan 8.270 nan 0.000 0.446 56 P HA 0.154 nan 4.420 nan 0.000 0.284 56 P C -0.770 176.402 177.300 -0.213 0.000 1.253 56 P CA -0.339 62.478 63.100 -0.473 0.000 0.800 56 P CB 1.358 32.788 31.700 -0.451 0.000 0.961 57 V N 5.966 125.729 119.914 -0.252 0.000 2.406 57 V HA 0.202 4.322 4.120 0.000 0.000 0.272 57 V C -2.024 174.104 176.094 0.057 0.000 1.043 57 V CA -1.903 60.420 62.300 0.038 0.000 0.915 57 V CB 0.852 32.755 31.823 0.134 0.000 0.988 57 V HN 0.516 nan 8.190 nan 0.000 0.466 58 P HA 0.152 nan 4.420 nan 0.000 0.271 58 P C -0.667 176.834 177.300 0.335 0.000 1.233 58 P CA 0.305 63.510 63.100 0.175 0.000 0.764 58 P CB 0.053 31.794 31.700 0.069 0.000 0.825 59 F N 3.641 123.615 119.950 0.040 0.000 2.303 59 F HA 0.243 4.770 4.527 0.000 0.000 0.368 59 F C 1.448 177.252 175.800 0.007 0.000 1.105 59 F CA -0.494 57.520 58.000 0.023 0.000 1.153 59 F CB 1.029 40.088 39.000 0.098 0.000 1.362 59 F HN 0.247 nan 8.300 nan 0.000 0.511 60 K N 1.661 121.930 120.400 -0.219 0.000 2.334 60 K HA -0.011 4.309 4.320 0.000 0.000 0.195 60 K C 1.422 177.816 176.600 -0.343 0.000 1.045 60 K CA 0.308 56.197 56.287 -0.663 0.000 1.004 60 K CB 0.474 32.327 32.500 -1.079 0.000 0.837 60 K HN 0.583 nan 8.250 nan 0.000 0.510 61 Q N -0.103 119.512 119.800 -0.308 0.000 2.499 61 Q HA 0.036 4.376 4.340 0.000 0.000 0.213 61 Q C 0.165 175.911 176.000 -0.423 0.000 0.929 61 Q CA 0.187 55.741 55.803 -0.416 0.000 0.904 61 Q CB 0.774 29.133 28.738 -0.632 0.000 1.052 61 Q HN 0.293 nan 8.270 nan 0.000 0.589 62 H N 1.881 120.899 119.070 -0.086 0.000 2.652 62 H HA 0.155 4.711 4.556 0.000 0.000 0.233 62 H C -0.402 174.994 175.328 0.113 0.000 1.762 62 H CA -0.032 55.991 56.048 -0.041 0.000 1.285 62 H CB -0.030 29.636 29.762 -0.160 0.000 1.668 62 H HN 0.418 nan 8.280 nan 0.000 0.550 63 N N -0.338 118.505 118.700 0.237 0.000 2.170 63 N HA -0.078 4.662 4.740 0.000 0.000 0.222 63 N C 0.016 175.662 175.510 0.227 0.000 1.218 63 N CA -0.341 52.901 53.050 0.321 0.000 0.889 63 N CB 0.102 38.821 38.487 0.386 0.000 1.083 63 N HN 0.106 nan 8.380 nan 0.000 0.520 64 S N -0.222 115.583 115.700 0.174 0.000 2.546 64 S HA 0.405 4.875 4.470 0.000 0.000 0.290 64 S C 1.421 176.088 174.600 0.112 0.000 1.262 64 S CA 0.275 58.550 58.200 0.124 0.000 1.083 64 S CB 0.077 63.336 63.200 0.098 0.000 0.859 64 S HN 0.746 nan 8.310 nan 0.000 0.495 65 G N 1.743 110.593 108.800 0.084 0.000 2.179 65 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 65 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 65 G C 0.087 175.022 174.900 0.058 0.000 0.977 65 G CA -0.032 45.102 45.100 0.057 0.000 0.641 65 G HN 1.197 nan 8.290 nan 0.000 0.533 66 V N 1.568 121.539 119.914 0.095 0.000 2.508 66 V HA 0.560 4.680 4.120 0.000 0.000 0.281 66 V C 1.484 177.608 176.094 0.050 0.000 1.041 66 V CA 0.097 62.443 62.300 0.077 0.000 1.016 66 V CB 1.099 32.994 31.823 0.121 0.000 0.984 66 V HN 0.720 nan 8.190 nan 0.000 0.478 67 G N 3.124 111.926 108.800 0.004 0.000 2.491 67 G HA2 0.199 4.159 3.960 0.000 0.000 0.242 67 G HA3 0.199 4.159 3.960 0.000 0.000 0.242 67 G C -0.196 174.741 174.900 0.063 0.000 1.266 67 G CA -0.353 44.734 45.100 -0.022 0.000 0.844 67 G HN 0.851 nan 8.290 nan 0.000 0.571 68 H N 1.155 120.178 119.070 -0.078 0.000 2.848 68 H HA 0.148 4.704 4.556 0.000 0.000 0.341 68 H C -0.011 175.271 175.328 -0.076 0.000 1.060 68 H CA -0.157 55.831 56.048 -0.099 0.000 1.444 68 H CB 0.957 30.653 29.762 -0.111 0.000 1.446 68 H HN 0.103 nan 8.280 nan 0.000 0.583 69 K N 1.937 122.352 120.400 0.025 0.000 2.323 69 K HA 0.078 4.398 4.320 0.000 0.000 0.259 69 K C 0.887 177.483 176.600 -0.006 0.000 0.947 69 K CA -0.351 55.933 56.287 -0.004 0.000 0.819 69 K CB 1.976 34.432 32.500 -0.072 0.000 1.109 69 K HN 0.721 nan 8.250 nan 0.000 0.429 70 S N 2.503 118.210 115.700 0.012 0.000 2.382 70 S HA -0.158 4.312 4.470 0.000 0.000 0.228 70 S C 1.318 175.921 174.600 0.006 0.000 1.027 70 S CA 1.019 59.222 58.200 0.006 0.000 0.991 70 S CB -0.060 63.148 63.200 0.013 0.000 0.823 70 S HN 0.558 nan 8.310 nan 0.000 0.469 71 K N 0.867 121.278 120.400 0.017 0.000 2.362 71 K HA 0.127 4.447 4.320 0.000 0.000 0.200 71 K C 0.006 176.621 176.600 0.024 0.000 1.046 71 K CA 0.286 56.588 56.287 0.025 0.000 0.952 71 K CB -0.298 32.227 32.500 0.041 0.000 0.753 71 K HN 0.274 nan 8.250 nan 0.000 0.466 72 V N 2.552 122.473 119.914 0.012 0.000 2.572 72 V HA -0.038 4.082 4.120 0.000 0.000 0.291 72 V C -0.118 175.998 176.094 0.037 0.000 1.039 72 V CA -0.121 62.200 62.300 0.035 0.000 1.055 72 V CB 0.905 32.755 31.823 0.045 0.000 0.969 72 V HN 0.126 nan 8.190 nan 0.000 0.482 73 D N 3.110 123.543 120.400 0.055 0.000 2.278 73 D HA 0.565 5.205 4.640 0.000 0.000 0.245 73 D C 0.839 177.185 176.300 0.076 0.000 1.052 73 D CA 0.681 54.708 54.000 0.045 0.000 0.834 73 D CB 1.438 42.256 40.800 0.030 0.000 1.194 73 D HN 0.795 nan 8.370 nan 0.000 0.481 74 G N 3.141 111.982 108.800 0.067 0.000 2.162 74 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 74 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 74 G C -0.120 174.916 174.900 0.226 0.000 0.976 74 G CA 0.382 45.543 45.100 0.101 0.000 0.655 74 G HN 0.483 nan 8.290 nan 0.000 0.533 75 W N -0.437 120.818 121.300 -0.075 0.000 3.005 75 W HA 0.410 5.070 4.660 0.000 0.000 0.343 75 W C -0.170 176.260 176.519 -0.148 0.000 1.243 75 W CA 0.282 57.569 57.345 -0.097 0.000 1.186 75 W CB 0.865 30.281 29.460 -0.073 0.000 1.453 75 W HN 0.091 nan 8.180 nan 0.000 0.575 76 D N 1.104 120.898 120.400 -1.010 0.000 2.615 76 D HA 0.222 4.862 4.640 0.000 0.000 0.259 76 D C 0.575 176.562 176.300 -0.523 0.000 0.999 76 D CA 0.358 53.838 54.000 -0.867 0.000 0.938 76 D CB -0.596 39.332 40.800 -1.454 0.000 1.121 76 D HN 0.293 nan 8.370 nan 0.000 0.487 77 A N -0.151 122.419 122.820 -0.416 0.000 2.327 77 A HA 0.683 5.003 4.320 0.000 0.000 0.283 77 A C 0.453 178.112 177.584 0.125 0.000 1.127 77 A CA 0.257 52.310 52.037 0.027 0.000 0.810 77 A CB 0.646 19.760 19.000 0.191 0.000 1.066 77 A HN 0.484 nan 8.150 nan 0.000 0.492 78 G N 0.899 109.618 108.800 -0.135 0.000 2.601 78 G HA2 0.606 4.566 3.960 0.000 0.000 0.291 78 G HA3 0.606 4.566 3.960 0.000 0.000 0.291 78 G C -0.980 173.447 174.900 -0.788 0.000 1.456 78 G CA -0.719 44.132 45.100 -0.414 0.000 0.804 78 G HN 0.810 nan 8.290 nan 0.000 0.499 79 R N -1.484 118.294 120.500 -1.203 0.000 2.962 79 R HA 0.497 4.837 4.340 0.000 0.000 0.256 79 R C -1.394 174.341 176.300 -0.941 0.000 1.199 79 R CA -0.884 54.596 56.100 -1.033 0.000 1.012 79 R CB 1.539 31.249 30.300 -0.983 0.000 1.289 79 R HN 0.495 nan 8.270 nan 0.000 0.462 80 Y N 0.975 121.121 120.300 -0.257 0.000 2.562 80 Y HA 0.264 4.814 4.550 0.000 0.000 0.363 80 Y C -1.987 173.832 175.900 -0.135 0.000 0.991 80 Y CA -1.974 56.028 58.100 -0.164 0.000 1.121 80 Y CB 0.705 39.086 38.460 -0.132 0.000 1.159 80 Y HN 0.166 nan 8.280 nan 0.000 0.651 81 P HA 0.029 nan 4.420 nan 0.000 0.264 81 P C 0.089 177.392 177.300 0.005 0.000 1.537 81 P CA 0.158 63.188 63.100 -0.118 0.000 1.189 81 P CB 0.837 32.333 31.700 -0.340 0.000 1.687 82 E N 2.774 122.999 120.200 0.042 0.000 2.216 82 E HA -0.160 4.190 4.350 0.000 0.000 0.192 82 E C 1.801 178.448 176.600 0.078 0.000 0.988 82 E CA 0.799 57.230 56.400 0.051 0.000 0.834 82 E CB -0.262 29.461 29.700 0.038 0.000 0.772 82 E HN 0.298 nan 8.360 nan 0.000 0.479 83 K N 0.844 121.305 120.400 0.102 0.000 2.001 83 K HA -0.042 4.278 4.320 0.000 0.000 0.208 83 K C 2.184 178.873 176.600 0.148 0.000 1.048 83 K CA 1.382 57.739 56.287 0.116 0.000 0.932 83 K CB -0.352 32.222 32.500 0.124 0.000 0.715 83 K HN 0.202 nan 8.250 nan 0.000 0.437 84 A N 0.355 123.289 122.820 0.190 0.000 2.015 84 A HA -0.084 4.236 4.320 0.000 0.000 0.219 84 A C 2.091 179.849 177.584 0.289 0.000 1.163 84 A CA 1.785 53.976 52.037 0.257 0.000 0.646 84 A CB -0.408 18.761 19.000 0.281 0.000 0.806 84 A HN 0.355 nan 8.150 nan 0.000 0.448 85 S N -0.271 115.524 115.700 0.159 0.000 2.371 85 S HA -0.104 4.366 4.470 0.000 0.000 0.224 85 S C 1.907 176.611 174.600 0.174 0.000 1.029 85 S CA 1.439 59.716 58.200 0.128 0.000 0.978 85 S CB -0.172 63.053 63.200 0.041 0.000 0.833 85 S HN 0.641 nan 8.310 nan 0.000 0.466 86 K N 1.405 121.886 120.400 0.135 0.000 2.147 86 K HA 0.022 4.342 4.320 0.000 0.000 0.205 86 K C 2.302 178.980 176.600 0.129 0.000 1.049 86 K CA 1.087 57.441 56.287 0.111 0.000 0.936 86 K CB -0.252 32.296 32.500 0.080 0.000 0.722 86 K HN 0.323 nan 8.250 nan 0.000 0.446 87 A N 0.675 123.593 122.820 0.164 0.000 1.898 87 A HA -0.113 4.207 4.320 0.000 0.000 0.216 87 A C 1.851 179.496 177.584 0.103 0.000 1.181 87 A CA 1.131 53.240 52.037 0.120 0.000 0.620 87 A CB -0.565 18.509 19.000 0.124 0.000 0.819 87 A HN 0.175 nan 8.150 nan 0.000 0.442 88 F N -0.007 119.972 119.950 0.049 0.000 2.234 88 F HA -0.019 4.508 4.527 0.000 0.000 0.299 88 F C 2.042 177.870 175.800 0.047 0.000 1.087 88 F CA 0.924 58.954 58.000 0.049 0.000 1.340 88 F CB -0.258 38.776 39.000 0.057 0.000 1.031 88 F HN 0.094 nan 8.300 nan 0.000 0.500 89 L N -0.536 120.817 121.223 0.218 0.000 2.131 89 L HA -0.219 4.121 4.340 0.000 0.000 0.210 89 L C 1.870 178.790 176.870 0.084 0.000 1.092 89 L CA 1.124 56.045 54.840 0.134 0.000 0.759 89 L CB -0.554 41.568 42.059 0.106 0.000 0.903 89 L HN 0.041 nan 8.230 nan 0.000 0.435 90 D N -0.175 120.263 120.400 0.064 0.000 2.117 90 D HA -0.162 4.478 4.640 0.000 0.000 0.198 90 D C 1.994 178.302 176.300 0.013 0.000 0.982 90 D CA 0.862 54.880 54.000 0.031 0.000 0.828 90 D CB -0.035 40.775 40.800 0.017 0.000 0.967 90 D HN 0.097 nan 8.370 nan 0.000 0.464 91 L N 0.287 121.503 121.223 -0.012 0.000 2.093 91 L HA -0.050 4.290 4.340 0.000 0.000 0.208 91 L C 1.982 178.859 176.870 0.013 0.000 1.085 91 L CA 1.351 56.168 54.840 -0.039 0.000 0.755 91 L CB -0.351 41.615 42.059 -0.154 0.000 0.904 91 L HN 0.026 nan 8.230 nan 0.000 0.435 92 L N -0.757 120.496 121.223 0.050 0.000 2.156 92 L HA -0.145 4.195 4.340 0.000 0.000 0.208 92 L C 2.498 179.397 176.870 0.050 0.000 1.095 92 L CA 1.302 56.181 54.840 0.064 0.000 0.770 92 L CB -0.481 41.635 42.059 0.095 0.000 0.914 92 L HN 0.421 nan 8.230 nan 0.000 0.439 93 E N 0.363 120.590 120.200 0.045 0.000 2.204 93 E HA -0.240 4.110 4.350 0.000 0.000 0.194 93 E C 1.794 178.413 176.600 0.032 0.000 0.989 93 E CA 1.210 57.633 56.400 0.038 0.000 0.824 93 E CB 0.159 29.880 29.700 0.035 0.000 0.756 93 E HN 0.436 nan 8.360 nan 0.000 0.477 94 N N -0.056 118.660 118.700 0.028 0.000 2.220 94 N HA -0.041 4.699 4.740 0.000 0.000 0.182 94 N C 1.703 177.233 175.510 0.034 0.000 1.023 94 N CA 1.452 54.517 53.050 0.026 0.000 0.856 94 N CB -0.137 38.362 38.487 0.020 0.000 0.997 94 N HN 0.189 nan 8.380 nan 0.000 0.429 95 A N 0.204 123.044 122.820 0.034 0.000 1.883 95 A HA -0.113 4.207 4.320 0.000 0.000 0.217 95 A C 2.314 179.915 177.584 0.029 0.000 1.186 95 A CA 1.750 53.805 52.037 0.030 0.000 0.624 95 A CB -1.076 17.939 19.000 0.026 0.000 0.822 95 A HN 0.193 nan 8.150 nan 0.000 0.444 96 V N -0.107 119.828 119.914 0.035 0.000 2.407 96 V HA -0.160 3.960 4.120 0.000 0.000 0.248 96 V C 2.764 178.896 176.094 0.063 0.000 1.055 96 V CA 1.833 64.158 62.300 0.043 0.000 1.049 96 V CB -1.409 30.440 31.823 0.044 0.000 0.662 96 V HN 0.640 nan 8.190 nan 0.000 0.455 97 G N 0.259 109.093 108.800 0.057 0.000 2.433 97 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 97 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 97 G C 1.355 176.313 174.900 0.098 0.000 1.186 97 G CA 1.136 46.273 45.100 0.062 0.000 0.779 97 G HN 0.618 nan 8.290 nan 0.000 0.543 98 N N 1.030 119.784 118.700 0.091 0.000 2.149 98 N HA -0.076 4.664 4.740 0.000 0.000 0.188 98 N C 2.535 178.158 175.510 0.188 0.000 1.019 98 N CA 0.781 53.909 53.050 0.131 0.000 0.857 98 N CB -0.161 38.380 38.487 0.090 0.000 0.997 98 N HN 0.374 nan 8.380 nan 0.000 0.426 99 A N 1.671 124.581 122.820 0.149 0.000 1.877 99 A HA -0.184 4.136 4.320 0.000 0.000 0.216 99 A C 1.768 179.550 177.584 0.330 0.000 1.186 99 A CA 1.567 53.734 52.037 0.217 0.000 0.620 99 A CB -0.360 18.671 19.000 0.051 0.000 0.822 99 A HN 0.132 nan 8.150 nan 0.000 0.443 100 D N -1.341 119.186 120.400 0.211 0.000 2.117 100 D HA -0.159 4.481 4.640 0.000 0.000 0.197 100 D C 1.729 178.131 176.300 0.169 0.000 0.987 100 D CA 1.741 55.845 54.000 0.174 0.000 0.829 100 D CB -0.544 40.333 40.800 0.128 0.000 0.961 100 D HN 0.662 nan 8.370 nan 0.000 0.460 101 H N 0.935 120.054 119.070 0.082 0.000 2.489 101 H HA -0.008 4.548 4.556 0.000 0.000 0.293 101 H C 1.238 176.590 175.328 0.040 0.000 1.066 101 H CA 1.300 57.379 56.048 0.052 0.000 1.305 101 H CB 0.070 29.862 29.762 0.049 0.000 1.386 101 H HN 0.151 nan 8.280 nan 0.000 0.551 102 Q N -0.918 118.913 119.800 0.050 0.000 2.280 102 Q HA 0.178 4.518 4.340 0.000 0.000 0.202 102 Q C 0.885 176.728 176.000 -0.261 0.000 0.903 102 Q CA 0.291 56.049 55.803 -0.076 0.000 0.948 102 Q CB 0.794 29.620 28.738 0.146 0.000 1.058 102 Q HN 0.657 nan 8.270 nan 0.000 0.493 103 G N 0.505 109.215 108.800 -0.150 0.000 2.136 103 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 103 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 103 G C -0.119 174.669 174.900 -0.188 0.000 0.989 103 G CA -0.154 44.835 45.100 -0.185 0.000 0.682 103 G HN 0.293 nan 8.290 nan 0.000 0.522 104 F N -0.144 119.805 119.950 -0.002 0.000 2.364 104 F HA 0.568 5.095 4.527 0.000 0.000 0.316 104 F C 0.797 176.604 175.800 0.012 0.000 1.133 104 F CA -0.462 57.540 58.000 0.004 0.000 1.051 104 F CB 0.783 39.787 39.000 0.008 0.000 1.342 104 F HN -0.043 nan 8.300 nan 0.000 0.507 105 D N 0.420 120.978 120.400 0.263 0.000 2.518 105 D HA 0.205 4.845 4.640 0.000 0.000 0.230 105 D C 1.113 177.479 176.300 0.109 0.000 1.138 105 D CA -0.078 54.005 54.000 0.138 0.000 0.964 105 D CB 0.575 41.435 40.800 0.100 0.000 1.011 105 D HN 0.590 nan 8.370 nan 0.000 0.517 106 G N 2.644 111.508 108.800 0.107 0.000 2.681 106 G HA2 -0.360 3.600 3.960 0.000 0.000 0.220 106 G HA3 -0.360 3.600 3.960 0.000 0.000 0.220 106 G C 1.249 176.169 174.900 0.034 0.000 1.210 106 G CA 0.861 45.997 45.100 0.061 0.000 0.783 106 G HN 0.548 nan 8.290 nan 0.000 0.609 107 E N 0.568 120.794 120.200 0.042 0.000 2.097 107 E HA -0.122 4.228 4.350 0.000 0.000 0.196 107 E C 2.743 179.360 176.600 0.027 0.000 1.000 107 E CA 0.919 57.340 56.400 0.035 0.000 0.804 107 E CB -0.241 29.482 29.700 0.038 0.000 0.740 107 E HN 0.456 nan 8.360 nan 0.000 0.454 108 A N 0.500 123.338 122.820 0.030 0.000 2.235 108 A HA 0.037 4.357 4.320 0.000 0.000 0.208 108 A C 1.081 178.671 177.584 0.009 0.000 1.172 108 A CA 0.061 52.112 52.037 0.023 0.000 0.786 108 A CB -0.258 18.761 19.000 0.031 0.000 0.804 108 A HN 0.129 nan 8.150 nan 0.000 0.479 109 M N 0.918 120.515 119.600 -0.006 0.000 2.233 109 M HA 0.127 4.607 4.480 0.000 0.000 0.350 109 M C -0.212 176.070 176.300 -0.029 0.000 1.176 109 M CA 0.283 55.559 55.300 -0.039 0.000 1.150 109 M CB 0.877 33.419 32.600 -0.097 0.000 1.530 109 M HN 0.172 nan 8.290 nan 0.000 0.459 110 T N 4.595 119.129 114.554 -0.033 0.000 2.869 110 T HA 0.342 4.692 4.350 0.000 0.000 0.295 110 T C 0.277 174.966 174.700 -0.018 0.000 0.987 110 T CA -0.381 61.706 62.100 -0.020 0.000 1.109 110 T CB 0.215 69.073 68.868 -0.017 0.000 0.932 110 T HN 0.462 nan 8.240 nan 0.000 0.518 111 I N 3.958 124.525 120.570 -0.005 0.000 2.349 111 I HA 0.076 4.246 4.170 0.000 0.000 0.302 111 I C 1.778 177.907 176.117 0.020 0.000 1.180 111 I CA -0.009 61.296 61.300 0.010 0.000 1.405 111 I CB 0.189 38.197 38.000 0.014 0.000 1.474 111 I HN 0.698 nan 8.210 nan 0.000 0.632 112 K N 5.081 125.500 120.400 0.032 0.000 2.057 112 K HA -0.103 4.217 4.320 0.000 0.000 0.206 112 K C 0.597 177.280 176.600 0.138 0.000 1.050 112 K CA 1.270 57.591 56.287 0.057 0.000 0.935 112 K CB 0.283 32.806 32.500 0.038 0.000 0.715 112 K HN 0.565 nan 8.250 nan 0.000 0.439 113 H N -0.916 118.169 119.070 0.024 0.000 2.947 113 H HA 0.323 4.879 4.556 0.000 0.000 0.354 113 H C -2.152 173.223 175.328 0.078 0.000 1.085 113 H CA -0.693 55.386 56.048 0.051 0.000 1.253 113 H CB 2.056 31.858 29.762 0.066 0.000 1.757 113 H HN -0.046 nan 8.280 nan 0.000 0.523 114 V N 4.200 123.861 119.914 -0.422 0.000 2.653 114 V HA 0.742 4.862 4.120 0.000 0.000 0.298 114 V C -1.762 174.149 176.094 -0.305 0.000 1.097 114 V CA 0.186 62.340 62.300 -0.242 0.000 0.908 114 V CB 1.076 32.900 31.823 0.002 0.000 1.024 114 V HN 0.976 nan 8.190 nan 0.000 0.435 115 A N 5.302 127.978 122.820 -0.239 0.000 2.520 115 A HA 1.005 5.325 4.320 0.000 0.000 0.298 115 A C -0.467 177.060 177.584 -0.094 0.000 1.051 115 A CA -0.070 51.863 52.037 -0.173 0.000 0.690 115 A CB 1.902 20.781 19.000 -0.201 0.000 1.281 115 A HN 2.125 nan 8.150 nan 0.000 0.402 116 A N 1.295 124.056 122.820 -0.099 0.000 2.303 116 A HA 0.806 5.126 4.320 0.000 0.000 0.317 116 A C -0.685 176.864 177.584 -0.058 0.000 1.149 116 A CA -0.315 51.764 52.037 0.070 0.000 0.822 116 A CB 0.375 19.534 19.000 0.265 0.000 1.131 116 A HN 0.982 nan 8.150 nan 0.000 0.493 117 H N 0.183 119.387 119.070 0.222 0.000 2.759 117 H HA 0.376 4.932 4.556 0.000 0.000 0.354 117 H C -0.607 174.458 175.328 -0.438 0.000 1.074 117 H CA -0.589 55.452 56.048 -0.012 0.000 1.226 117 H CB 1.623 31.361 29.762 -0.040 0.000 1.648 117 H HN 0.667 nan 8.280 nan 0.000 0.529 118 K N 2.855 122.706 120.400 -0.915 0.000 2.315 118 K HA 0.141 4.461 4.320 0.000 0.000 0.291 118 K C 0.182 176.553 176.600 -0.381 0.000 1.074 118 K CA -0.073 55.650 56.287 -0.940 0.000 0.936 118 K CB 0.421 32.208 32.500 -1.188 0.000 1.049 118 K HN 0.444 nan 8.250 nan 0.000 0.471 119 V N 3.244 123.005 119.914 -0.255 0.000 3.235 119 V HA 0.157 4.277 4.120 0.000 0.000 0.259 119 V C 0.821 176.838 176.094 -0.129 0.000 1.133 119 V CA 1.361 63.569 62.300 -0.153 0.000 1.128 119 V CB 0.197 31.950 31.823 -0.116 0.000 0.757 119 V HN 1.059 nan 8.190 nan 0.000 0.469 120 G N -0.779 107.934 108.800 -0.144 0.000 2.333 120 G HA2 0.308 4.269 3.960 0.000 0.000 0.288 120 G HA3 0.308 4.269 3.960 0.000 0.000 0.288 120 G C -1.611 173.232 174.900 -0.096 0.000 1.286 120 G CA -0.673 44.365 45.100 -0.103 0.000 0.865 120 G HN 0.092 nan 8.290 nan 0.000 0.506 121 E N -0.309 119.851 120.200 -0.066 0.000 2.308 121 E HA 0.351 4.701 4.350 0.000 0.000 0.275 121 E C -1.035 175.546 176.600 -0.032 0.000 0.890 121 E CA -0.635 55.733 56.400 -0.053 0.000 0.754 121 E CB 2.776 32.447 29.700 -0.048 0.000 1.207 121 E HN 0.488 nan 8.360 nan 0.000 0.426 122 Q N 2.892 122.678 119.800 -0.023 0.000 2.349 122 Q HA 0.131 4.471 4.340 0.000 0.000 0.254 122 Q C -0.796 175.209 176.000 0.009 0.000 0.980 122 Q CA -0.253 55.546 55.803 -0.006 0.000 0.924 122 Q CB 0.739 29.477 28.738 0.000 0.000 1.209 122 Q HN 0.423 nan 8.270 nan 0.000 0.445 123 Q N 1.903 121.712 119.800 0.015 0.000 2.314 123 Q HA 0.468 4.808 4.340 0.000 0.000 0.258 123 Q C -0.199 175.835 176.000 0.057 0.000 0.954 123 Q CA -0.061 55.761 55.803 0.032 0.000 0.890 123 Q CB 1.387 30.139 28.738 0.023 0.000 1.210 123 Q HN 0.748 nan 8.270 nan 0.000 0.410 124 G N 1.353 110.210 108.800 0.095 0.000 2.680 124 G HA2 0.680 4.640 3.960 0.000 0.000 0.290 124 G HA3 0.680 4.640 3.960 0.000 0.000 0.290 124 G C -1.457 173.535 174.900 0.152 0.000 1.355 124 G CA -0.611 44.571 45.100 0.136 0.000 0.903 124 G HN 0.369 nan 8.290 nan 0.000 0.474 125 R N -0.580 119.987 120.500 0.113 0.000 2.686 125 R HA 0.667 5.008 4.340 0.000 0.000 0.283 125 R C -1.061 175.230 176.300 -0.016 0.000 0.978 125 R CA -0.899 55.244 56.100 0.072 0.000 0.897 125 R CB 1.861 32.178 30.300 0.028 0.000 1.192 125 R HN 0.494 nan 8.270 nan 0.000 0.457 126 K N 3.862 124.232 120.400 -0.049 0.000 2.535 126 K HA 0.527 4.847 4.320 0.000 0.000 0.253 126 K C -2.733 173.769 176.600 -0.165 0.000 0.953 126 K CA -2.131 53.998 56.287 -0.263 0.000 0.863 126 K CB 1.620 33.796 32.500 -0.540 0.000 1.111 126 K HN 0.274 nan 8.250 nan 0.000 0.431 127 P HA 0.133 nan 4.420 nan 0.000 0.264 127 P C -0.721 176.519 177.300 -0.100 0.000 1.193 127 P CA -0.146 62.893 63.100 -0.102 0.000 0.763 127 P CB 0.638 32.279 31.700 -0.098 0.000 0.810 128 R N 1.820 122.286 120.500 -0.056 0.000 3.006 128 R HA 0.772 5.112 4.340 0.000 0.000 0.235 128 R C -0.073 176.211 176.300 -0.027 0.000 1.362 128 R CA -1.202 54.875 56.100 -0.038 0.000 1.067 128 R CB 0.522 30.817 30.300 -0.010 0.000 1.396 128 R HN 0.422 nan 8.270 nan 0.000 0.504 129 A N 0.840 123.650 122.820 -0.016 0.000 2.346 129 A HA 0.395 4.715 4.320 0.000 0.000 0.252 129 A C 0.389 177.969 177.584 -0.007 0.000 1.089 129 A CA -0.125 51.905 52.037 -0.012 0.000 0.797 129 A CB 0.009 19.005 19.000 -0.006 0.000 1.047 129 A HN 0.773 nan 8.150 nan 0.000 0.494 130 M N -0.923 118.673 119.600 -0.006 0.000 2.818 130 M HA -0.193 4.287 4.480 0.000 0.000 0.204 130 M C 0.989 177.286 176.300 -0.005 0.000 0.552 130 M CA 1.348 56.646 55.300 -0.004 0.000 0.687 130 M CB -2.812 29.788 32.600 0.000 0.000 2.512 130 M HN 2.461 nan 8.290 nan 0.000 0.563 131 G N 0.441 109.236 108.800 -0.008 0.000 2.155 131 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 131 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 131 G C 0.174 175.070 174.900 -0.007 0.000 0.983 131 G CA 0.941 46.035 45.100 -0.009 0.000 0.676 131 G HN 0.852 nan 8.290 nan 0.000 0.528 132 R N 0.086 120.583 120.500 -0.006 0.000 2.668 132 R HA 0.806 5.146 4.340 0.000 0.000 0.279 132 R C -0.195 176.102 176.300 -0.005 0.000 0.976 132 R CA 0.084 56.183 56.100 -0.002 0.000 0.978 132 R CB 1.465 31.767 30.300 0.005 0.000 1.133 132 R HN 0.749 nan 8.270 nan 0.000 0.484 133 A N 1.536 124.356 122.820 0.001 0.000 2.401 133 A HA 0.607 4.927 4.320 0.000 0.000 0.310 133 A C -1.047 176.552 177.584 0.024 0.000 1.075 133 A CA -0.619 51.418 52.037 0.000 0.000 0.746 133 A CB 1.742 20.739 19.000 -0.006 0.000 1.277 133 A HN 0.888 nan 8.150 nan 0.000 0.425 134 S N 0.302 116.029 115.700 0.044 0.000 2.667 134 S HA 0.848 5.318 4.470 0.000 0.000 0.292 134 S C 0.117 174.798 174.600 0.135 0.000 1.126 134 S CA -0.179 58.072 58.200 0.084 0.000 0.881 134 S CB 1.258 64.518 63.200 0.100 0.000 1.132 134 S HN 2.145 nan 8.310 nan 0.000 0.492 135 A N 0.874 123.776 122.820 0.137 0.000 2.507 135 A HA 0.434 4.754 4.320 0.000 0.000 0.235 135 A C -0.370 177.398 177.584 0.307 0.000 1.070 135 A CA -0.232 51.902 52.037 0.161 0.000 0.768 135 A CB -0.091 18.962 19.000 0.089 0.000 1.011 135 A HN 0.999 nan 8.150 nan 0.000 0.502 136 W N 3.322 124.621 121.300 -0.001 0.000 1.896 136 W HA 0.179 4.839 4.660 0.000 0.000 0.302 136 W C -1.355 175.162 176.519 -0.003 0.000 1.016 136 W CA -0.777 56.568 57.345 -0.000 0.000 1.200 136 W CB 0.684 30.145 29.460 0.001 0.000 1.226 136 W HN 0.849 nan 8.180 nan 0.000 0.308 137 N N 1.221 119.901 118.700 -0.034 0.000 2.485 137 N HA 0.484 5.224 4.740 0.000 0.000 0.280 137 N C -0.624 174.829 175.510 -0.094 0.000 1.205 137 N CA -0.334 52.696 53.050 -0.034 0.000 0.959 137 N CB 1.711 40.182 38.487 -0.027 0.000 1.206 137 N HN -0.079 nan 8.380 nan 0.000 0.545 138 S N 0.876 116.544 115.700 -0.052 0.000 2.478 138 S HA 0.504 4.974 4.470 0.000 0.000 0.312 138 S C -2.639 171.927 174.600 -0.056 0.000 1.094 138 S CA -1.084 57.082 58.200 -0.057 0.000 1.081 138 S CB 1.957 65.143 63.200 -0.023 0.000 1.007 138 S HN 0.322 nan 8.310 nan 0.000 0.475 139 P HA 0.226 nan 4.420 nan 0.000 0.275 139 P C -0.941 176.323 177.300 -0.060 0.000 1.227 139 P CA -0.327 62.731 63.100 -0.070 0.000 0.781 139 P CB 0.367 32.037 31.700 -0.050 0.000 0.906 140 Q N 1.326 121.074 119.800 -0.087 0.000 2.348 140 Q HA 0.463 4.803 4.340 0.000 0.000 0.265 140 Q C -0.948 174.989 176.000 -0.106 0.000 0.998 140 Q CA -0.806 54.952 55.803 -0.074 0.000 0.831 140 Q CB 1.582 30.278 28.738 -0.070 0.000 1.251 140 Q HN 0.199 nan 8.270 nan 0.000 0.456 141 V N 2.015 121.892 119.914 -0.061 0.000 2.581 141 V HA 0.397 4.517 4.120 0.000 0.000 0.303 141 V C -0.562 175.511 176.094 -0.036 0.000 1.041 141 V CA -0.809 61.461 62.300 -0.050 0.000 0.907 141 V CB 2.061 33.923 31.823 0.065 0.000 0.994 141 V HN 0.665 nan 8.190 nan 0.000 0.442 142 D N 1.633 122.017 120.400 -0.026 0.000 2.252 142 D HA 0.701 5.341 4.640 0.000 0.000 0.245 142 D C -1.070 175.247 176.300 0.029 0.000 1.009 142 D CA -0.044 53.941 54.000 -0.026 0.000 0.870 142 D CB 2.233 43.006 40.800 -0.044 0.000 1.251 142 D HN 0.470 nan 8.370 nan 0.000 0.460 143 V N 1.462 121.355 119.914 -0.037 0.000 2.711 143 V HA 0.437 4.557 4.120 0.000 0.000 0.304 143 V C -1.514 174.543 176.094 -0.063 0.000 1.097 143 V CA -0.714 61.562 62.300 -0.040 0.000 0.906 143 V CB 1.818 33.514 31.823 -0.212 0.000 1.015 143 V HN 0.614 nan 8.190 nan 0.000 0.427 144 E N 6.147 126.356 120.200 0.016 0.000 2.191 144 E HA 0.702 5.052 4.350 0.000 0.000 0.278 144 E C -1.248 175.419 176.600 0.112 0.000 0.972 144 E CA -0.906 55.523 56.400 0.048 0.000 0.804 144 E CB 2.511 32.256 29.700 0.074 0.000 1.110 144 E HN 0.563 nan 8.360 nan 0.000 0.394 145 L N 3.400 124.744 121.223 0.203 0.000 2.408 145 L HA 0.536 4.876 4.340 0.000 0.000 0.268 145 L C -1.704 175.281 176.870 0.192 0.000 0.986 145 L CA -0.758 54.172 54.840 0.149 0.000 0.820 145 L CB 1.790 43.893 42.059 0.074 0.000 1.303 145 L HN 0.746 nan 8.230 nan 0.000 0.411 146 I N 6.119 126.778 120.570 0.149 0.000 2.448 146 I HA 0.342 4.512 4.170 0.000 0.000 0.281 146 I C -0.712 175.413 176.117 0.014 0.000 1.027 146 I CA -0.473 60.869 61.300 0.070 0.000 1.111 146 I CB 1.539 39.598 38.000 0.097 0.000 1.236 146 I HN 0.454 nan 8.210 nan 0.000 0.452 147 L N 5.747 126.941 121.223 -0.049 0.000 2.375 147 L HA 0.487 4.827 4.340 0.000 0.000 0.271 147 L C 0.101 176.880 176.870 -0.151 0.000 1.107 147 L CA -0.093 54.694 54.840 -0.089 0.000 0.806 147 L CB 1.347 43.336 42.059 -0.116 0.000 1.146 147 L HN 0.623 nan 8.230 nan 0.000 0.447 148 E N 1.786 121.905 120.200 -0.136 0.000 2.331 148 E HA 0.227 4.577 4.350 0.000 0.000 0.275 148 E C -1.217 175.306 176.600 -0.128 0.000 0.895 148 E CA -0.710 55.602 56.400 -0.146 0.000 0.753 148 E CB 1.798 31.455 29.700 -0.073 0.000 1.216 148 E HN 0.519 nan 8.360 nan 0.000 0.434 149 E N 3.407 123.530 120.200 -0.129 0.000 2.413 149 E HA 0.211 4.561 4.350 0.000 0.000 0.263 149 E C -2.145 174.452 176.600 -0.006 0.000 1.015 149 E CA -0.568 55.811 56.400 -0.035 0.000 0.916 149 E CB 0.932 30.674 29.700 0.070 0.000 0.947 149 E HN 0.358 nan 8.360 nan 0.000 0.440 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.105 63.100 0.007 0.000 0.800 150 P CB 0.000 31.705 31.700 0.008 0.000 0.726