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 3ipt_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARSIELVD VGDIEAIVQM YADDATVENP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.474 175.510 -0.061 0.000 1.280 2 N CA 0.000 53.011 53.050 -0.064 0.000 0.885 2 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 3 L N 2.714 123.907 121.223 -0.050 0.000 2.477 3 L HA 0.356 4.697 4.340 0.003 0.000 0.272 3 L C -2.113 174.734 176.870 -0.038 0.000 1.157 3 L CA -0.771 54.053 54.840 -0.028 0.000 0.889 3 L CB -0.402 41.651 42.059 -0.010 0.000 1.158 3 L HN 0.390 nan 8.230 nan 0.000 0.473 4 P HA 0.188 nan 4.420 nan 0.000 0.271 4 P C -0.478 176.760 177.300 -0.104 0.000 1.216 4 P CA -0.404 62.615 63.100 -0.135 0.000 0.771 4 P CB 0.345 31.860 31.700 -0.308 0.000 0.864 5 T N -0.405 114.103 114.554 -0.078 0.000 2.680 5 T HA 0.219 4.571 4.350 0.003 0.000 0.314 5 T C 1.474 176.129 174.700 -0.076 0.000 1.045 5 T CA 0.100 62.181 62.100 -0.032 0.000 1.025 5 T CB 0.188 69.048 68.868 -0.013 0.000 1.000 5 T HN 0.327 nan 8.240 nan 0.000 0.535 6 A N 0.401 123.189 122.820 -0.053 0.000 1.902 6 A HA -0.121 4.200 4.320 0.003 0.000 0.217 6 A C 2.536 180.053 177.584 -0.113 0.000 1.181 6 A CA 1.770 53.727 52.037 -0.134 0.000 0.623 6 A CB -1.107 17.764 19.000 -0.216 0.000 0.818 6 A HN 0.931 nan 8.150 nan 0.000 0.443 7 Q N -0.644 119.111 119.800 -0.074 0.000 2.124 7 Q HA -0.212 4.129 4.340 0.003 0.000 0.202 7 Q C 1.947 177.884 176.000 -0.106 0.000 0.977 7 Q CA 1.639 57.398 55.803 -0.073 0.000 0.850 7 Q CB -0.194 28.516 28.738 -0.046 0.000 0.901 7 Q HN 0.781 nan 8.270 nan 0.000 0.429 8 E N -0.071 120.052 120.200 -0.128 0.000 2.107 8 E HA -0.126 4.226 4.350 0.003 0.000 0.191 8 E C 2.091 178.525 176.600 -0.277 0.000 0.982 8 E CA 0.928 57.222 56.400 -0.176 0.000 0.809 8 E CB 0.132 29.727 29.700 -0.175 0.000 0.756 8 E HN 0.099 nan 8.360 nan 0.000 0.459 9 V N 1.487 121.216 119.914 -0.309 0.000 2.343 9 V HA -0.288 3.834 4.120 0.003 0.000 0.247 9 V C 2.247 178.204 176.094 -0.228 0.000 1.051 9 V CA 1.768 63.817 62.300 -0.418 0.000 1.036 9 V CB -0.447 31.206 31.823 -0.283 0.000 0.654 9 V HN 0.275 nan 8.190 nan 0.000 0.451 10 Q N -0.182 119.533 119.800 -0.142 0.000 2.124 10 Q HA -0.153 4.189 4.340 0.003 0.000 0.202 10 Q C 2.325 178.276 176.000 -0.082 0.000 0.977 10 Q CA 1.670 57.424 55.803 -0.083 0.000 0.850 10 Q CB -0.446 28.252 28.738 -0.067 0.000 0.901 10 Q HN 0.730 nan 8.270 nan 0.000 0.429 11 G N 0.290 109.025 108.800 -0.108 0.000 2.430 11 G HA2 -0.129 3.833 3.960 0.003 0.000 0.216 11 G HA3 -0.129 3.833 3.960 0.003 0.000 0.216 11 G C 1.372 176.222 174.900 -0.085 0.000 1.146 11 G CA 0.156 45.206 45.100 -0.084 0.000 0.793 11 G HN 0.130 nan 8.290 nan 0.000 0.537 12 L N -0.057 121.085 121.223 -0.135 0.000 2.044 12 L HA 0.024 4.365 4.340 0.003 0.000 0.205 12 L C 3.079 179.958 176.870 0.016 0.000 1.075 12 L CA 0.939 55.728 54.840 -0.085 0.000 0.747 12 L CB -0.318 41.603 42.059 -0.230 0.000 0.903 12 L HN 0.176 nan 8.230 nan 0.000 0.435 13 M N -0.578 119.050 119.600 0.046 0.000 2.080 13 M HA -0.221 4.260 4.480 0.003 0.000 0.260 13 M C 2.528 178.816 176.300 -0.021 0.000 1.068 13 M CA 1.966 57.310 55.300 0.072 0.000 1.109 13 M CB -0.648 32.011 32.600 0.098 0.000 1.342 13 M HN 0.334 nan 8.290 nan 0.000 0.405 14 A N 0.216 123.018 122.820 -0.030 0.000 1.972 14 A HA -0.198 4.123 4.320 0.003 0.000 0.219 14 A C 2.181 179.732 177.584 -0.055 0.000 1.169 14 A CA 1.911 53.921 52.037 -0.045 0.000 0.635 14 A CB -0.733 18.246 19.000 -0.035 0.000 0.810 14 A HN 0.497 nan 8.150 nan 0.000 0.446 15 R N 0.228 120.700 120.500 -0.047 0.000 2.115 15 R HA -0.096 4.246 4.340 0.003 0.000 0.226 15 R C 2.379 178.641 176.300 -0.064 0.000 1.100 15 R CA 1.650 57.721 56.100 -0.048 0.000 0.980 15 R CB -0.261 30.015 30.300 -0.040 0.000 0.875 15 R HN 0.634 nan 8.270 nan 0.000 0.445 16 S N 0.225 115.881 115.700 -0.072 0.000 2.402 16 S HA -0.090 4.381 4.470 0.003 0.000 0.229 16 S C 1.935 176.457 174.600 -0.129 0.000 1.021 16 S CA 0.759 58.898 58.200 -0.102 0.000 0.974 16 S CB -0.175 62.956 63.200 -0.114 0.000 0.800 16 S HN 0.220 nan 8.310 nan 0.000 0.484 17 I N 1.898 122.375 120.570 -0.156 0.000 2.286 17 I HA 0.004 4.176 4.170 0.003 0.000 0.245 17 I C 2.845 178.899 176.117 -0.105 0.000 1.104 17 I CA 1.009 62.189 61.300 -0.201 0.000 1.397 17 I CB -1.336 36.518 38.000 -0.244 0.000 1.072 17 I HN 0.290 nan 8.210 nan 0.000 0.417 18 E N 1.056 121.211 120.200 -0.077 0.000 2.086 18 E HA -0.211 4.140 4.350 0.003 0.000 0.200 18 E C 2.382 178.954 176.600 -0.046 0.000 1.012 18 E CA 1.300 57.672 56.400 -0.048 0.000 0.812 18 E CB -0.361 29.314 29.700 -0.042 0.000 0.743 18 E HN 0.442 nan 8.360 nan 0.000 0.453 19 L N -0.262 120.924 121.223 -0.061 0.000 2.027 19 L HA -0.158 4.184 4.340 0.003 0.000 0.206 19 L C 2.577 179.408 176.870 -0.065 0.000 1.074 19 L CA 0.653 55.455 54.840 -0.063 0.000 0.745 19 L CB -0.549 41.462 42.059 -0.081 0.000 0.898 19 L HN -0.007 nan 8.230 nan 0.000 0.433 20 V N 0.390 120.259 119.914 -0.074 0.000 2.250 20 V HA -0.391 3.731 4.120 0.003 0.000 0.250 20 V C 2.247 178.347 176.094 0.009 0.000 1.060 20 V CA 2.385 64.672 62.300 -0.022 0.000 1.030 20 V CB -0.598 31.237 31.823 0.021 0.000 0.643 20 V HN 0.524 nan 8.190 nan 0.000 0.445 21 D N 0.067 120.466 120.400 -0.002 0.000 2.149 21 D HA -0.151 4.490 4.640 0.003 0.000 0.198 21 D C 1.802 178.108 176.300 0.009 0.000 0.990 21 D CA 1.736 55.743 54.000 0.012 0.000 0.839 21 D CB -0.022 40.781 40.800 0.005 0.000 0.948 21 D HN 0.450 nan 8.370 nan 0.000 0.460 22 V N -4.030 115.882 119.914 -0.003 0.000 3.590 22 V HA 0.459 4.581 4.120 0.003 0.000 0.265 22 V C 1.525 177.619 176.094 0.000 0.000 1.239 22 V CA 0.556 62.855 62.300 -0.002 0.000 1.117 22 V CB -0.097 31.721 31.823 -0.007 0.000 0.818 22 V HN 0.272 nan 8.190 nan 0.000 0.451 23 G N 0.854 109.653 108.800 -0.001 0.000 2.142 23 G HA2 -0.234 3.728 3.960 0.003 0.000 0.225 23 G HA3 -0.234 3.728 3.960 0.003 0.000 0.225 23 G C -0.132 174.765 174.900 -0.005 0.000 1.015 23 G CA 0.231 45.335 45.100 0.007 0.000 0.716 23 G HN 0.643 nan 8.290 nan 0.000 0.508 24 D N 0.417 120.803 120.400 -0.024 0.000 2.483 24 D HA 0.388 5.030 4.640 0.003 0.000 0.220 24 D C 1.741 178.018 176.300 -0.038 0.000 1.173 24 D CA -0.528 53.457 54.000 -0.024 0.000 0.964 24 D CB -0.224 40.561 40.800 -0.026 0.000 1.046 24 D HN 0.323 nan 8.370 nan 0.000 0.517 25 I N 2.028 122.588 120.570 -0.017 0.000 2.202 25 I HA -0.251 3.921 4.170 0.003 0.000 0.242 25 I C 2.068 178.180 176.117 -0.008 0.000 1.091 25 I CA 0.878 62.171 61.300 -0.013 0.000 1.368 25 I CB 0.077 38.101 38.000 0.041 0.000 1.058 25 I HN 0.345 nan 8.210 nan 0.000 0.410 26 E N 0.916 121.119 120.200 0.005 0.000 2.070 26 E HA -0.281 4.070 4.350 0.003 0.000 0.197 26 E C 2.290 178.894 176.600 0.006 0.000 1.004 26 E CA 1.704 58.112 56.400 0.012 0.000 0.805 26 E CB -0.287 29.420 29.700 0.013 0.000 0.744 26 E HN 0.545 nan 8.360 nan 0.000 0.451 27 A N 0.736 123.549 122.820 -0.010 0.000 1.898 27 A HA -0.146 4.176 4.320 0.003 0.000 0.216 27 A C 2.191 179.759 177.584 -0.026 0.000 1.181 27 A CA 1.019 53.047 52.037 -0.015 0.000 0.620 27 A CB -0.565 18.422 19.000 -0.023 0.000 0.819 27 A HN 0.149 nan 8.150 nan 0.000 0.442 28 I N -0.413 120.118 120.570 -0.066 0.000 2.127 28 I HA -0.248 3.923 4.170 0.003 0.000 0.241 28 I C 2.284 178.426 176.117 0.041 0.000 1.075 28 I CA 1.449 62.683 61.300 -0.110 0.000 1.334 28 I CB -0.367 37.420 38.000 -0.356 0.000 1.040 28 I HN 0.148 nan 8.210 nan 0.000 0.405 29 V N 0.117 120.067 119.914 0.060 0.000 2.626 29 V HA -0.245 3.876 4.120 0.003 0.000 0.252 29 V C 2.294 178.499 176.094 0.184 0.000 1.067 29 V CA 1.528 63.932 62.300 0.174 0.000 1.081 29 V CB -0.557 31.328 31.823 0.104 0.000 0.686 29 V HN 0.433 nan 8.190 nan 0.000 0.468 30 Q N -0.403 119.456 119.800 0.099 0.000 2.369 30 Q HA -0.040 4.301 4.340 0.003 0.000 0.206 30 Q C 1.963 178.001 176.000 0.064 0.000 0.963 30 Q CA 1.411 57.258 55.803 0.074 0.000 0.894 30 Q CB -0.343 28.418 28.738 0.038 0.000 0.965 30 Q HN 0.567 nan 8.270 nan 0.000 0.475 31 M N -0.791 118.831 119.600 0.037 0.000 2.476 31 M HA -0.046 4.436 4.480 0.003 0.000 0.262 31 M C -0.368 175.857 176.300 -0.124 0.000 1.079 31 M CA 0.488 55.751 55.300 -0.062 0.000 1.104 31 M CB 0.221 32.733 32.600 -0.146 0.000 1.409 31 M HN 0.069 nan 8.290 nan 0.000 0.467 32 Y N -0.092 120.214 120.300 0.010 0.000 2.320 32 Y HA 0.440 4.992 4.550 0.002 0.000 0.324 32 Y C 0.684 176.594 175.900 0.017 0.000 1.190 32 Y CA -1.179 56.920 58.100 -0.002 0.000 1.215 32 Y CB 0.628 39.095 38.460 0.011 0.000 1.221 32 Y HN 0.030 nan 8.280 nan 0.000 0.486 33 A N 1.793 124.714 122.820 0.168 0.000 2.429 33 A HA -0.013 4.309 4.320 0.003 0.000 0.242 33 A C 1.313 178.974 177.584 0.128 0.000 1.088 33 A CA 0.184 52.298 52.037 0.128 0.000 0.784 33 A CB -0.024 19.041 19.000 0.110 0.000 1.038 33 A HN 0.925 nan 8.150 nan 0.000 0.501 34 D N 0.182 120.635 120.400 0.088 0.000 2.219 34 D HA -0.166 4.476 4.640 0.003 0.000 0.205 34 D C -0.057 176.286 176.300 0.071 0.000 0.970 34 D CA 1.358 55.402 54.000 0.073 0.000 0.851 34 D CB -0.134 40.695 40.800 0.049 0.000 0.943 34 D HN 0.624 nan 8.370 nan 0.000 0.488 35 D N 0.523 120.969 120.400 0.077 0.000 2.670 35 D HA 0.329 4.971 4.640 0.003 0.000 0.255 35 D C 0.320 176.671 176.300 0.085 0.000 1.286 35 D CA -0.669 53.378 54.000 0.079 0.000 0.830 35 D CB -0.006 40.838 40.800 0.074 0.000 1.065 35 D HN 0.215 nan 8.370 nan 0.000 0.486 36 A N 0.729 123.599 122.820 0.084 0.000 2.386 36 A HA 0.529 4.851 4.320 0.003 0.000 0.246 36 A C 0.698 178.277 177.584 -0.009 0.000 1.089 36 A CA 0.018 52.104 52.037 0.082 0.000 0.790 36 A CB 0.141 19.264 19.000 0.205 0.000 1.042 36 A HN 0.393 nan 8.150 nan 0.000 0.497 37 T N -1.672 112.850 114.554 -0.053 0.000 2.863 37 T HA 0.627 4.978 4.350 0.003 0.000 0.285 37 T C -0.750 173.847 174.700 -0.171 0.000 1.009 37 T CA -0.693 61.273 62.100 -0.223 0.000 0.989 37 T CB 1.284 69.996 68.868 -0.259 0.000 1.004 37 T HN 0.631 nan 8.240 nan 0.000 0.455 38 V N 2.425 122.182 119.914 -0.262 0.000 2.604 38 V HA 0.514 4.635 4.120 0.003 0.000 0.305 38 V C -0.515 175.438 176.094 -0.236 0.000 1.043 38 V CA -0.803 61.356 62.300 -0.234 0.000 0.888 38 V CB 1.800 33.389 31.823 -0.389 0.000 0.995 38 V HN 1.017 nan 8.190 nan 0.000 0.429 39 E N 3.941 124.058 120.200 -0.137 0.000 2.182 39 E HA 0.475 4.826 4.350 0.003 0.000 0.258 39 E C -0.973 175.571 176.600 -0.094 0.000 0.879 39 E CA -0.525 55.805 56.400 -0.116 0.000 0.754 39 E CB 1.607 31.294 29.700 -0.022 0.000 1.162 39 E HN 0.509 nan 8.360 nan 0.000 0.419 40 N N 3.909 122.526 118.700 -0.139 0.000 2.599 40 N HA 0.209 4.951 4.740 0.003 0.000 0.283 40 N C -2.915 172.633 175.510 0.064 0.000 1.160 40 N CA -1.749 51.294 53.050 -0.012 0.000 0.869 40 N CB 1.503 39.903 38.487 -0.144 0.000 1.448 40 N HN 0.185 nan 8.380 nan 0.000 0.535 41 P HA 0.222 nan 4.420 nan 0.000 0.275 41 P C -0.139 176.974 177.300 -0.313 0.000 1.228 41 P CA -0.396 62.461 63.100 -0.405 0.000 0.786 41 P CB 0.521 31.489 31.700 -1.219 0.000 0.927 42 F N 1.936 121.621 119.950 -0.441 0.000 2.604 42 F HA 0.235 4.762 4.527 0.001 0.000 0.393 42 F C 1.490 177.047 175.800 -0.405 0.000 1.043 42 F CA 2.219 59.924 58.000 -0.492 0.000 1.227 42 F CB -0.424 38.024 39.000 -0.921 0.000 1.016 42 F HN 0.740 nan 8.300 nan 0.000 0.556 43 G N 3.318 111.508 108.800 -1.016 0.000 2.352 43 G HA2 -0.192 3.769 3.960 0.003 0.000 0.204 43 G HA3 -0.192 3.769 3.960 0.003 0.000 0.204 43 G C 0.014 174.649 174.900 -0.443 0.000 1.004 43 G CA -0.100 44.562 45.100 -0.729 0.000 0.648 43 G HN 0.697 nan 8.290 nan 0.000 0.491 44 Q N 1.340 120.920 119.800 -0.366 0.000 2.212 44 Q HA 0.641 4.983 4.340 0.003 0.000 0.238 44 Q C -2.326 173.557 176.000 -0.194 0.000 0.955 44 Q CA -1.712 53.951 55.803 -0.233 0.000 0.906 44 Q CB 0.874 29.499 28.738 -0.188 0.000 1.215 44 Q HN 0.221 nan 8.270 nan 0.000 0.478 45 P HA 0.146 nan 4.420 nan 0.000 0.268 45 P C -2.458 174.784 177.300 -0.097 0.000 1.205 45 P CA -0.788 62.258 63.100 -0.089 0.000 0.771 45 P CB 0.096 31.770 31.700 -0.044 0.000 0.858 46 P HA 0.240 nan 4.420 nan 0.000 0.274 46 P C -0.444 176.746 177.300 -0.183 0.000 1.237 46 P CA -0.172 62.810 63.100 -0.197 0.000 0.793 46 P CB 0.421 31.952 31.700 -0.282 0.000 0.977 47 I N -1.259 119.146 120.570 -0.275 0.000 2.562 47 I HA 0.634 4.806 4.170 0.003 0.000 0.301 47 I C -0.644 175.275 176.117 -0.331 0.000 1.003 47 I CA -0.897 60.305 61.300 -0.164 0.000 1.127 47 I CB 1.699 39.628 38.000 -0.118 0.000 1.304 47 I HN 0.238 nan 8.210 nan 0.000 0.446 48 H N 2.314 121.350 119.070 -0.056 0.000 2.717 48 H HA 0.832 5.389 4.556 0.002 0.000 0.366 48 H C -0.011 175.297 175.328 -0.034 0.000 1.132 48 H CA -0.114 55.909 56.048 -0.042 0.000 1.180 48 H CB 1.993 31.741 29.762 -0.023 0.000 1.678 48 H HN 1.189 nan 8.280 nan 0.000 0.537 49 G N 1.167 110.016 108.800 0.082 0.000 2.719 49 G HA2 -0.200 3.761 3.960 0.003 0.000 0.686 49 G HA3 -0.200 3.761 3.960 0.003 0.000 0.686 49 G C 0.497 175.409 174.900 0.020 0.000 1.201 49 G CA -0.470 44.666 45.100 0.059 0.000 0.768 49 G HN 0.701 nan 8.290 nan 0.000 0.629 50 R N 0.381 120.901 120.500 0.033 0.000 2.105 50 R HA -0.142 4.200 4.340 0.003 0.000 0.239 50 R C 2.435 178.757 176.300 0.036 0.000 1.135 50 R CA 2.056 58.175 56.100 0.032 0.000 0.967 50 R CB -0.134 30.201 30.300 0.059 0.000 0.861 50 R HN 0.661 nan 8.270 nan 0.000 0.442 51 E N 0.972 121.195 120.200 0.039 0.000 2.051 51 E HA -0.207 4.145 4.350 0.003 0.000 0.192 51 E C 1.799 178.427 176.600 0.046 0.000 0.991 51 E CA 1.627 58.052 56.400 0.042 0.000 0.799 51 E CB 0.030 29.752 29.700 0.036 0.000 0.748 51 E HN 0.329 nan 8.360 nan 0.000 0.449 52 Q N -0.459 119.364 119.800 0.039 0.000 2.167 52 Q HA -0.065 4.276 4.340 0.003 0.000 0.202 52 Q C 2.286 178.313 176.000 0.045 0.000 0.970 52 Q CA 1.222 57.051 55.803 0.042 0.000 0.855 52 Q CB -0.022 28.740 28.738 0.040 0.000 0.911 52 Q HN 0.393 nan 8.270 nan 0.000 0.438 53 I N 0.283 120.857 120.570 0.007 0.000 2.500 53 I HA -0.174 3.997 4.170 0.003 0.000 0.252 53 I C 2.312 178.545 176.117 0.193 0.000 1.142 53 I CA 0.484 61.773 61.300 -0.018 0.000 1.451 53 I CB -0.199 37.680 38.000 -0.202 0.000 1.093 53 I HN 0.135 nan 8.210 nan 0.000 0.430 54 A N 0.923 123.831 122.820 0.148 0.000 1.883 54 A HA -0.237 4.084 4.320 0.003 0.000 0.217 54 A C 2.534 180.219 177.584 0.169 0.000 1.186 54 A CA 2.060 54.205 52.037 0.178 0.000 0.624 54 A CB -0.916 18.148 19.000 0.107 0.000 0.822 54 A HN 0.420 nan 8.150 nan 0.000 0.444 55 A N -1.118 121.772 122.820 0.116 0.000 1.877 55 A HA -0.059 4.263 4.320 0.003 0.000 0.216 55 A C 2.042 179.664 177.584 0.062 0.000 1.186 55 A CA 1.664 53.747 52.037 0.078 0.000 0.620 55 A CB -0.839 18.199 19.000 0.062 0.000 0.822 55 A HN 0.756 nan 8.150 nan 0.000 0.443 56 F N -0.353 119.565 119.950 -0.053 0.000 2.032 56 F HA -0.328 4.201 4.527 0.003 0.000 0.297 56 F C 2.169 177.870 175.800 -0.165 0.000 1.125 56 F CA 2.415 60.321 58.000 -0.157 0.000 1.202 56 F CB -0.637 38.184 39.000 -0.298 0.000 0.958 56 F HN 0.315 nan 8.300 nan 0.000 0.491 57 Y N 0.311 120.649 120.300 0.064 0.000 2.224 57 Y HA -0.144 4.408 4.550 0.002 0.000 0.289 57 Y C 2.625 178.469 175.900 -0.093 0.000 1.146 57 Y CA 1.698 59.779 58.100 -0.032 0.000 1.182 57 Y CB -0.774 37.755 38.460 0.116 0.000 0.983 57 Y HN 0.023 nan 8.280 nan 0.000 0.524 58 R N -0.283 120.271 120.500 0.089 0.000 2.082 58 R HA -0.273 4.069 4.340 0.003 0.000 0.234 58 R C 2.274 178.553 176.300 -0.035 0.000 1.136 58 R CA 2.034 58.156 56.100 0.037 0.000 0.935 58 R CB -0.499 29.823 30.300 0.037 0.000 0.842 58 R HN 0.259 nan 8.270 nan 0.000 0.430 59 Q N -0.178 119.564 119.800 -0.097 0.000 2.079 59 Q HA -0.075 4.266 4.340 0.003 0.000 0.200 59 Q C 1.974 177.863 176.000 -0.186 0.000 0.974 59 Q CA 1.976 57.703 55.803 -0.127 0.000 0.840 59 Q CB -0.449 28.206 28.738 -0.140 0.000 0.898 59 Q HN 0.407 nan 8.270 nan 0.000 0.430 60 G N 0.008 108.600 108.800 -0.347 0.000 2.408 60 G HA2 0.007 3.968 3.960 0.003 0.000 0.217 60 G HA3 0.007 3.968 3.960 0.003 0.000 0.217 60 G C 0.490 175.305 174.900 -0.142 0.000 1.150 60 G CA 0.601 45.483 45.100 -0.362 0.000 0.776 60 G HN 0.277 nan 8.290 nan 0.000 0.542 66 V N 4.556 124.482 119.914 0.019 0.000 2.638 66 V HA 0.593 4.714 4.120 0.003 0.000 0.306 66 V C -0.370 175.745 176.094 0.034 0.000 1.052 66 V CA -0.855 61.461 62.300 0.026 0.000 0.885 66 V CB 2.003 33.843 31.823 0.028 0.000 0.999 66 V HN 0.647 nan 8.190 nan 0.000 0.424 67 R N 2.242 122.765 120.500 0.038 0.000 2.832 67 R HA 0.931 5.273 4.340 0.003 0.000 0.271 67 R C -0.786 175.555 176.300 0.068 0.000 0.996 67 R CA -0.714 55.412 56.100 0.044 0.000 0.977 67 R CB 2.419 32.740 30.300 0.034 0.000 1.168 67 R HN 0.814 nan 8.270 nan 0.000 0.482 68 A N 0.836 123.702 122.820 0.075 0.000 2.520 68 A HA 0.651 4.973 4.320 0.003 0.000 0.298 68 A C -1.072 176.569 177.584 0.095 0.000 1.051 68 A CA -0.735 51.377 52.037 0.126 0.000 0.690 68 A CB 1.097 20.191 19.000 0.156 0.000 1.281 68 A HN 0.929 nan 8.150 nan 0.000 0.402 69 C N 0.904 120.288 119.300 0.141 0.000 2.985 69 C HA 0.758 5.220 4.460 0.003 0.000 0.332 69 C C -0.410 174.671 174.990 0.151 0.000 1.164 69 C CA -1.007 58.069 59.018 0.097 0.000 1.347 69 C CB -0.097 27.684 27.740 0.069 0.000 1.764 69 C HN 0.959 nan 8.230 nan 0.000 0.489 70 L N 2.645 123.929 121.223 0.102 0.000 2.456 70 L HA 0.298 4.639 4.340 0.003 0.000 0.272 70 L C 1.630 178.566 176.870 0.109 0.000 1.189 70 L CA 0.820 55.735 54.840 0.125 0.000 0.846 70 L CB 1.546 43.642 42.059 0.061 0.000 1.111 70 L HN 1.078 nan 8.230 nan 0.000 0.475 71 T N -1.796 112.830 114.554 0.121 0.000 3.044 71 T HA 0.437 4.788 4.350 0.003 0.000 0.260 71 T C 0.376 175.109 174.700 0.054 0.000 1.019 71 T CA 0.109 62.254 62.100 0.075 0.000 0.921 71 T CB 0.564 69.471 68.868 0.065 0.000 1.053 71 T HN 0.773 nan 8.240 nan 0.000 0.533 72 G N 1.668 110.503 108.800 0.058 0.000 2.441 72 G HA2 0.558 4.519 3.960 0.003 0.000 0.294 72 G HA3 0.558 4.519 3.960 0.003 0.000 0.294 72 G C -3.289 171.634 174.900 0.038 0.000 1.393 72 G CA -1.061 44.062 45.100 0.039 0.000 0.796 72 G HN 0.027 nan 8.290 nan 0.000 0.494 73 P HA 0.398 nan 4.420 nan 0.000 0.274 73 P C -0.023 177.289 177.300 0.019 0.000 1.246 73 P CA -0.249 62.859 63.100 0.014 0.000 0.795 73 P CB 1.171 32.873 31.700 0.004 0.000 1.006 74 V N 2.457 122.377 119.914 0.010 0.000 2.614 74 V HA 0.161 4.282 4.120 0.003 0.000 0.291 74 V C 0.934 177.026 176.094 -0.004 0.000 1.049 74 V CA 0.001 62.308 62.300 0.012 0.000 1.038 74 V CB 0.061 31.885 31.823 0.001 0.000 0.980 74 V HN 0.467 nan 8.190 nan 0.000 0.481 75 R N 3.039 123.537 120.500 -0.003 0.000 2.265 75 R HA 0.741 5.083 4.340 0.003 0.000 0.319 75 R C -0.257 176.021 176.300 -0.035 0.000 1.006 75 R CA 0.070 56.156 56.100 -0.024 0.000 0.880 75 R CB 1.512 31.800 30.300 -0.021 0.000 1.077 75 R HN 0.922 nan 8.270 nan 0.000 0.454 76 A N 1.493 124.271 122.820 -0.070 0.000 2.401 76 A HA 0.658 4.980 4.320 0.003 0.000 0.310 76 A C -0.437 177.047 177.584 -0.167 0.000 1.075 76 A CA -0.651 51.329 52.037 -0.096 0.000 0.746 76 A CB 1.421 20.351 19.000 -0.116 0.000 1.277 76 A HN 0.761 nan 8.150 nan 0.000 0.425 77 S N 0.368 115.974 115.700 -0.158 0.000 2.719 77 S HA 0.480 4.952 4.470 0.003 0.000 0.285 77 S C 0.173 174.597 174.600 -0.295 0.000 1.137 77 S CA -0.460 57.613 58.200 -0.211 0.000 1.012 77 S CB 0.458 63.619 63.200 -0.065 0.000 1.134 77 S HN 0.680 nan 8.310 nan 0.000 0.544 78 H N 0.531 119.598 119.070 -0.005 0.000 2.549 78 H HA 0.254 4.812 4.556 0.002 0.000 0.279 78 H C 0.307 175.633 175.328 -0.004 0.000 1.018 78 H CA 0.380 56.422 56.048 -0.010 0.000 1.175 78 H CB -0.387 29.369 29.762 -0.011 0.000 1.485 78 H HN 0.841 nan 8.280 nan 0.000 0.543 79 N N -0.962 117.781 118.700 0.072 0.000 2.480 79 N HA 0.217 4.958 4.740 0.003 0.000 0.281 79 N C 0.744 176.288 175.510 0.057 0.000 1.381 79 N CA 0.156 53.243 53.050 0.062 0.000 0.903 79 N CB 1.088 39.607 38.487 0.054 0.000 1.274 79 N HN 0.064 nan 8.380 nan 0.000 0.505 80 G N -0.231 108.598 108.800 0.047 0.000 2.143 80 G HA2 -0.258 3.703 3.960 0.003 0.000 0.249 80 G HA3 -0.258 3.703 3.960 0.003 0.000 0.249 80 G C -0.096 174.916 174.900 0.187 0.000 0.981 80 G CA 0.087 45.240 45.100 0.088 0.000 0.665 80 G HN 0.488 nan 8.290 nan 0.000 0.528 81 C N -0.884 118.490 119.300 0.123 0.000 2.848 81 C HA 1.035 5.497 4.460 0.003 0.000 0.317 81 C C 0.786 175.839 174.990 0.105 0.000 1.260 81 C CA 0.333 59.441 59.018 0.149 0.000 1.656 81 C CB 1.521 29.302 27.740 0.069 0.000 2.174 81 C HN 1.358 nan 8.230 nan 0.000 0.479 82 G N -0.156 108.719 108.800 0.125 0.000 2.600 82 G HA2 0.857 4.819 3.960 0.003 0.000 0.293 82 G HA3 0.857 4.819 3.960 0.003 0.000 0.293 82 G C -1.993 172.947 174.900 0.065 0.000 1.408 82 G CA 0.163 45.303 45.100 0.067 0.000 0.782 82 G HN 1.323 nan 8.290 nan 0.000 0.482 83 A N -0.208 122.638 122.820 0.044 0.000 2.549 83 A HA 0.885 5.207 4.320 0.003 0.000 0.297 83 A C -0.490 177.135 177.584 0.068 0.000 1.061 83 A CA -0.405 51.662 52.037 0.050 0.000 0.690 83 A CB 1.550 20.546 19.000 -0.006 0.000 1.287 83 A HN 1.730 nan 8.150 nan 0.000 0.402 84 M N 0.933 120.608 119.600 0.125 0.000 2.484 84 M HA 0.759 5.240 4.480 0.003 0.000 0.289 84 M C -3.153 173.299 176.300 0.253 0.000 1.206 84 M CA -1.888 53.503 55.300 0.152 0.000 0.892 84 M CB 2.728 35.412 32.600 0.140 0.000 1.712 84 M HN 0.321 nan 8.290 nan 0.000 0.462 85 P HA 0.698 nan 4.420 nan 0.000 0.299 85 P C -1.736 175.754 177.300 0.318 0.000 1.323 85 P CA -0.253 62.962 63.100 0.192 0.000 0.896 85 P CB 1.133 32.881 31.700 0.081 0.000 1.081 86 F N -0.844 119.128 119.950 0.036 0.000 2.779 86 F HA 0.760 5.288 4.527 0.002 0.000 0.316 86 F C -1.192 174.619 175.800 0.018 0.000 1.164 86 F CA -1.500 56.516 58.000 0.028 0.000 0.924 86 F CB 1.551 40.572 39.000 0.036 0.000 1.348 86 F HN 0.262 nan 8.300 nan 0.000 0.467 87 R N 1.462 122.049 120.500 0.145 0.000 2.561 87 R HA 0.795 5.137 4.340 0.003 0.000 0.297 87 R C -2.303 174.059 176.300 0.103 0.000 0.969 87 R CA -0.751 55.352 56.100 0.005 0.000 0.879 87 R CB 2.133 32.446 30.300 0.023 0.000 1.178 87 R HN 0.730 nan 8.270 nan 0.000 0.445 88 V N 3.776 123.691 119.914 0.002 0.000 2.394 88 V HA 0.315 4.437 4.120 0.003 0.000 0.282 88 V C -0.253 175.835 176.094 -0.010 0.000 1.031 88 V CA -0.600 61.721 62.300 0.035 0.000 0.881 88 V CB 1.493 33.301 31.823 -0.025 0.000 0.982 88 V HN 0.819 nan 8.190 nan 0.000 0.451 89 E N 6.478 126.689 120.200 0.018 0.000 2.151 89 E HA 0.716 5.067 4.350 0.003 0.000 0.275 89 E C -0.346 176.261 176.600 0.011 0.000 0.936 89 E CA -0.474 55.932 56.400 0.010 0.000 0.777 89 E CB 1.751 31.463 29.700 0.021 0.000 1.108 89 E HN 0.667 nan 8.360 nan 0.000 0.401 90 M N -0.076 119.531 119.600 0.012 0.000 3.084 90 M HA 0.419 4.900 4.480 0.003 0.000 0.273 90 M C -1.868 174.463 176.300 0.051 0.000 1.242 90 M CA -0.897 54.416 55.300 0.021 0.000 0.819 90 M CB 0.646 33.247 32.600 0.003 0.000 1.625 90 M HN 0.194 nan 8.290 nan 0.000 0.493 91 V N 1.099 121.050 119.914 0.061 0.000 2.481 91 V HA 0.569 4.690 4.120 0.003 0.000 0.286 91 V C -1.601 174.593 176.094 0.166 0.000 1.042 91 V CA 0.156 62.505 62.300 0.082 0.000 0.928 91 V CB 1.557 33.402 31.823 0.036 0.000 0.986 91 V HN 0.807 nan 8.190 nan 0.000 0.462 92 W N 5.535 126.825 121.300 -0.016 0.000 2.715 92 W HA 0.399 5.061 4.660 0.003 0.000 0.331 92 W C 0.568 177.085 176.519 -0.003 0.000 1.031 92 W CA -0.894 56.445 57.345 -0.009 0.000 1.237 92 W CB 0.878 30.334 29.460 -0.006 0.000 1.378 92 W HN 0.819 nan 8.180 nan 0.000 0.454 93 N N 4.047 122.299 118.700 -0.746 0.000 2.693 93 N HA -0.261 4.481 4.740 0.003 0.000 0.249 93 N C 0.872 176.194 175.510 -0.313 0.000 1.119 93 N CA 1.686 54.321 53.050 -0.691 0.000 0.717 93 N CB -1.013 36.819 38.487 -1.093 0.000 1.071 93 N HN 1.476 nan 8.380 nan 0.000 0.555 94 G N -1.094 107.598 108.800 -0.179 0.000 2.157 94 G HA2 -0.276 3.685 3.960 0.003 0.000 0.239 94 G HA3 -0.276 3.685 3.960 0.003 0.000 0.239 94 G C -0.247 174.622 174.900 -0.052 0.000 0.982 94 G CA 0.657 45.698 45.100 -0.099 0.000 0.650 94 G HN 0.641 nan 8.290 nan 0.000 0.527 95 Q N -0.408 119.375 119.800 -0.028 0.000 2.458 95 Q HA 0.626 4.968 4.340 0.003 0.000 0.282 95 Q C -3.005 173.024 176.000 0.049 0.000 1.106 95 Q CA -2.280 53.531 55.803 0.013 0.000 0.814 95 Q CB 2.461 31.214 28.738 0.026 0.000 1.425 95 Q HN 0.108 nan 8.270 nan 0.000 0.437 96 P HA 0.135 nan 4.420 nan 0.000 0.282 96 P C -1.013 176.328 177.300 0.069 0.000 1.262 96 P CA -0.299 62.831 63.100 0.050 0.000 0.773 96 P CB 0.402 32.122 31.700 0.033 0.000 0.879 97 C N 1.779 121.127 119.300 0.079 0.000 2.913 97 C HA 0.974 5.436 4.460 0.003 0.000 0.322 97 C C -0.342 174.663 174.990 0.025 0.000 1.292 97 C CA -1.114 57.950 59.018 0.075 0.000 1.649 97 C CB 1.267 29.089 27.740 0.137 0.000 2.139 97 C HN 0.585 nan 8.230 nan 0.000 0.475 98 A N 0.687 123.505 122.820 -0.002 0.000 2.413 98 A HA 0.898 5.220 4.320 0.003 0.000 0.307 98 A C -1.417 176.121 177.584 -0.077 0.000 1.087 98 A CA -0.484 51.534 52.037 -0.031 0.000 0.750 98 A CB 1.498 20.489 19.000 -0.016 0.000 1.296 98 A HN 1.668 nan 8.150 nan 0.000 0.423 99 L N 1.144 122.293 121.223 -0.124 0.000 2.438 99 L HA 0.574 4.915 4.340 0.003 0.000 0.270 99 L C -1.744 175.002 176.870 -0.206 0.000 0.972 99 L CA -0.266 54.460 54.840 -0.190 0.000 0.831 99 L CB 2.089 43.939 42.059 -0.348 0.000 1.273 99 L HN 0.610 nan 8.230 nan 0.000 0.405 100 D N 4.378 124.685 120.400 -0.155 0.000 2.249 100 D HA 0.553 5.195 4.640 0.003 0.000 0.246 100 D C -0.631 175.541 176.300 -0.214 0.000 1.114 100 D CA 0.157 54.054 54.000 -0.171 0.000 0.854 100 D CB 2.120 42.873 40.800 -0.079 0.000 1.132 100 D HN 0.315 nan 8.370 nan 0.000 0.461 101 V N 2.774 122.411 119.914 -0.462 0.000 2.962 101 V HA 0.522 4.644 4.120 0.003 0.000 0.313 101 V C 0.082 175.955 176.094 -0.368 0.000 1.099 101 V CA -0.850 61.182 62.300 -0.447 0.000 0.971 101 V CB 2.536 33.779 31.823 -0.968 0.000 1.028 101 V HN 0.382 nan 8.190 nan 0.000 0.430 102 I N 1.689 122.256 120.570 -0.004 0.000 2.569 102 I HA 0.512 4.684 4.170 0.003 0.000 0.296 102 I C -1.264 175.048 176.117 0.326 0.000 1.028 102 I CA -0.428 60.947 61.300 0.125 0.000 1.082 102 I CB 2.259 40.292 38.000 0.056 0.000 1.264 102 I HN 0.565 nan 8.210 nan 0.000 0.429 103 D N 4.526 125.190 120.400 0.440 0.000 2.278 103 D HA 0.450 5.092 4.640 0.003 0.000 0.245 103 D C -0.870 175.567 176.300 0.228 0.000 1.052 103 D CA -0.112 54.126 54.000 0.395 0.000 0.834 103 D CB 2.613 43.651 40.800 0.396 0.000 1.194 103 D HN -0.030 nan 8.370 nan 0.000 0.481 104 V N 3.828 123.855 119.914 0.188 0.000 2.398 104 V HA 0.485 4.607 4.120 0.003 0.000 0.286 104 V C 0.064 176.191 176.094 0.055 0.000 1.026 104 V CA -0.364 61.992 62.300 0.094 0.000 0.868 104 V CB 1.230 33.097 31.823 0.074 0.000 0.982 104 V HN 0.465 nan 8.190 nan 0.000 0.443 105 M N 4.656 124.269 119.600 0.022 0.000 2.690 105 M HA 0.664 5.145 4.480 0.003 0.000 0.302 105 M C -0.546 175.701 176.300 -0.088 0.000 1.234 105 M CA -0.764 54.471 55.300 -0.109 0.000 0.853 105 M CB 2.808 35.251 32.600 -0.261 0.000 1.748 105 M HN 0.508 nan 8.290 nan 0.000 0.469 106 R N 1.541 121.914 120.500 -0.212 0.000 2.518 106 R HA 0.509 4.851 4.340 0.003 0.000 0.296 106 R C -2.097 174.112 176.300 -0.152 0.000 1.080 106 R CA -0.293 55.770 56.100 -0.062 0.000 0.922 106 R CB 1.036 31.327 30.300 -0.015 0.000 1.184 106 R HN 0.507 nan 8.270 nan 0.000 0.445 107 F N 2.454 122.397 119.950 -0.012 0.000 2.377 107 F HA 0.229 4.757 4.527 0.002 0.000 0.328 107 F C 0.993 176.791 175.800 -0.004 0.000 1.094 107 F CA -0.073 57.918 58.000 -0.016 0.000 1.093 107 F CB 0.888 39.870 39.000 -0.031 0.000 1.214 107 F HN 0.595 nan 8.300 nan 0.000 0.518 108 D N 0.120 120.627 120.400 0.178 0.000 2.511 108 D HA 0.086 4.727 4.640 0.003 0.000 0.276 108 D C 0.776 177.111 176.300 0.059 0.000 1.220 108 D CA -0.458 53.604 54.000 0.102 0.000 1.077 108 D CB 0.127 40.990 40.800 0.105 0.000 1.126 108 D HN 0.555 nan 8.370 nan 0.000 0.583 109 E N -0.556 119.602 120.200 -0.070 0.000 2.482 109 E HA -0.171 4.180 4.350 0.003 0.000 0.196 109 E C 0.457 176.869 176.600 -0.314 0.000 1.047 109 E CA 0.841 57.125 56.400 -0.193 0.000 0.869 109 E CB -0.682 28.871 29.700 -0.244 0.000 0.836 109 E HN 0.646 nan 8.360 nan 0.000 0.520 110 H N -0.113 118.992 119.070 0.058 0.000 2.551 110 H HA 0.330 4.888 4.556 0.003 0.000 0.271 110 H C 1.023 176.387 175.328 0.060 0.000 0.984 110 H CA 0.362 56.439 56.048 0.049 0.000 1.164 110 H CB 0.930 30.719 29.762 0.046 0.000 1.437 110 H HN 0.368 nan 8.280 nan 0.000 0.550 111 G N 0.985 109.873 108.800 0.147 0.000 2.136 111 G HA2 -0.297 3.665 3.960 0.003 0.000 0.242 111 G HA3 -0.297 3.665 3.960 0.003 0.000 0.242 111 G C 0.161 175.233 174.900 0.286 0.000 0.989 111 G CA -0.238 44.949 45.100 0.145 0.000 0.682 111 G HN 0.346 nan 8.290 nan 0.000 0.522 112 R N -0.791 119.874 120.500 0.275 0.000 2.643 112 R HA 0.645 4.987 4.340 0.003 0.000 0.272 112 R C 0.595 176.917 176.300 0.036 0.000 0.995 112 R CA -1.050 55.161 56.100 0.186 0.000 1.032 112 R CB 1.153 31.527 30.300 0.124 0.000 1.126 112 R HN 0.223 nan 8.270 nan 0.000 0.505 113 I N 2.593 122.992 120.570 -0.285 0.000 2.505 113 I HA -0.087 4.084 4.170 0.003 0.000 0.287 113 I C 1.355 177.345 176.117 -0.212 0.000 1.104 113 I CA 0.279 61.190 61.300 -0.648 0.000 1.387 113 I CB 0.914 38.362 38.000 -0.919 0.000 1.404 113 I HN 0.554 nan 8.210 nan 0.000 0.528 114 Q N 3.943 123.638 119.800 -0.174 0.000 2.163 114 Q HA 0.059 4.401 4.340 0.003 0.000 0.198 114 Q C -0.002 175.996 176.000 -0.003 0.000 0.954 114 Q CA 1.266 57.054 55.803 -0.025 0.000 0.851 114 Q CB 0.525 29.259 28.738 -0.005 0.000 0.928 114 Q HN 0.744 nan 8.270 nan 0.000 0.459 115 T N 0.208 114.728 114.554 -0.057 0.000 2.956 115 T HA 0.504 4.855 4.350 0.003 0.000 0.312 115 T C -1.284 173.405 174.700 -0.018 0.000 1.151 115 T CA -0.640 61.454 62.100 -0.010 0.000 1.024 115 T CB 1.618 70.480 68.868 -0.011 0.000 1.140 115 T HN 0.107 nan 8.240 nan 0.000 0.473 116 M N 2.641 122.271 119.600 0.050 0.000 2.386 116 M HA 0.475 4.956 4.480 0.003 0.000 0.293 116 M C -1.870 174.466 176.300 0.060 0.000 1.120 116 M CA -0.512 54.830 55.300 0.070 0.000 0.909 116 M CB 2.242 34.965 32.600 0.204 0.000 1.661 116 M HN 0.713 nan 8.290 nan 0.000 0.452 117 Q N 2.323 122.171 119.800 0.080 0.000 2.337 117 Q HA 0.773 5.114 4.340 0.003 0.000 0.270 117 Q C -1.084 175.000 176.000 0.140 0.000 1.043 117 Q CA -0.667 55.176 55.803 0.067 0.000 0.794 117 Q CB 2.497 31.197 28.738 -0.063 0.000 1.281 117 Q HN 0.743 nan 8.270 nan 0.000 0.446 118 A N 2.604 125.509 122.820 0.142 0.000 2.291 118 A HA 0.561 4.882 4.320 0.003 0.000 0.311 118 A C -1.576 176.151 177.584 0.240 0.000 1.224 118 A CA -0.432 51.793 52.037 0.312 0.000 0.821 118 A CB 0.311 19.563 19.000 0.420 0.000 1.172 118 A HN 0.659 nan 8.150 nan 0.000 0.494 119 Y N 4.112 124.538 120.300 0.210 0.000 2.383 119 Y HA 0.528 5.079 4.550 0.002 0.000 0.344 119 Y C 0.214 176.238 175.900 0.208 0.000 0.986 119 Y CA 0.237 58.413 58.100 0.128 0.000 1.175 119 Y CB 0.594 39.082 38.460 0.047 0.000 1.152 119 Y HN 0.747 nan 8.280 nan 0.000 0.511 120 W N 1.309 122.661 121.300 0.086 0.000 3.189 120 W HA 0.562 5.224 4.660 0.003 0.000 0.314 120 W C -1.676 174.840 176.519 -0.004 0.000 1.204 120 W CA -0.867 56.487 57.345 0.016 0.000 1.171 120 W CB 0.560 29.994 29.460 -0.043 0.000 1.394 120 W HN 0.529 nan 8.180 nan 0.000 0.568 121 S N -0.344 115.463 115.700 0.179 0.000 2.757 121 S HA 0.372 4.844 4.470 0.003 0.000 0.285 121 S C 0.117 174.824 174.600 0.178 0.000 1.196 121 S CA -0.353 57.834 58.200 -0.021 0.000 0.856 121 S CB 2.126 65.245 63.200 -0.135 0.000 1.212 121 S HN 0.401 nan 8.310 nan 0.000 0.516 122 E N 1.029 121.258 120.200 0.049 0.000 2.333 122 E HA -0.040 4.312 4.350 0.003 0.000 0.198 122 E C 1.858 178.456 176.600 -0.004 0.000 1.007 122 E CA 1.160 57.566 56.400 0.010 0.000 0.845 122 E CB -0.760 28.905 29.700 -0.059 0.000 0.766 122 E HN 0.690 nan 8.360 nan 0.000 0.507 123 V N -1.045 118.877 119.914 0.014 0.000 2.913 123 V HA -0.159 3.963 4.120 0.003 0.000 0.260 123 V C 0.848 176.955 176.094 0.022 0.000 1.098 123 V CA 1.698 64.005 62.300 0.011 0.000 1.121 123 V CB -0.568 31.262 31.823 0.012 0.000 0.714 123 V HN 0.118 nan 8.190 nan 0.000 0.487 124 N N 0.271 119.003 118.700 0.055 0.000 2.270 124 N HA 0.353 5.094 4.740 0.003 0.000 0.198 124 N C 0.104 175.611 175.510 -0.005 0.000 1.117 124 N CA -0.069 53.007 53.050 0.042 0.000 0.845 124 N CB 0.506 39.050 38.487 0.096 0.000 0.980 124 N HN 0.436 nan 8.380 nan 0.000 0.486 125 L N 0.835 122.041 121.223 -0.028 0.000 2.295 125 L HA 0.458 4.799 4.340 0.003 0.000 0.285 125 L C -0.711 176.120 176.870 -0.065 0.000 1.035 125 L CA -0.169 54.617 54.840 -0.089 0.000 0.806 125 L CB 1.283 43.231 42.059 -0.185 0.000 1.214 125 L HN -0.016 nan 8.230 nan 0.000 0.426 126 S N 2.707 118.383 115.700 -0.040 0.000 2.547 126 S HA 0.358 4.830 4.470 0.003 0.000 0.281 126 S C -0.441 174.179 174.600 0.035 0.000 1.118 126 S CA -0.413 57.787 58.200 0.000 0.000 0.947 126 S CB 2.432 65.633 63.200 0.001 0.000 1.053 126 S HN 0.469 nan 8.310 nan 0.000 0.482 127 V N 0.000 119.956 119.914 0.071 0.000 2.409 127 V HA 0.000 4.122 4.120 0.003 0.000 0.244 127 V CA 0.000 62.358 62.300 0.097 0.000 1.235 127 V CB 0.000 31.894 31.823 0.118 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556