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 2pqq_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHXDDVLRRN PLFAALDDEQ SAELRASXSE VTLARGDTLF HEGDPGDRLY DATA SEQUENCE VVTEGKVKLH RTSPDGRENX LAVVGPSELI GELSLFDPGP RTATGTALTE DATA SEQUENCE VKLLALGHGD LQPWLNVRPE VATALLRAVA RRLRKTNDAX XXLVFSDGS 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 0.000 174.940 174.900 0.067 0.000 0.946 -1 G CA 0.000 45.141 45.100 0.069 0.000 0.502 3 D N 0.653 120.989 120.400 -0.107 0.000 2.144 3 D HA -0.120 4.521 4.640 0.000 0.000 0.199 3 D C 1.935 178.193 176.300 -0.070 0.000 0.984 3 D CA 0.867 54.770 54.000 -0.161 0.000 0.834 3 D CB 0.287 40.853 40.800 -0.390 0.000 0.955 3 D HN 0.098 nan 8.370 nan 0.000 0.465 4 V N 0.175 120.067 119.914 -0.036 0.000 2.546 4 V HA -0.195 3.925 4.120 0.000 0.000 0.254 4 V C 2.132 178.241 176.094 0.026 0.000 1.076 4 V CA 1.385 63.686 62.300 0.002 0.000 1.087 4 V CB -0.292 31.537 31.823 0.009 0.000 0.674 4 V HN 0.332 nan 8.190 nan 0.000 0.470 5 L N -0.956 120.274 121.223 0.012 0.000 2.558 5 L HA 0.124 4.464 4.340 0.000 0.000 0.225 5 L C 2.239 179.192 176.870 0.138 0.000 1.128 5 L CA 0.546 55.414 54.840 0.047 0.000 0.868 5 L CB -0.309 41.710 42.059 -0.066 0.000 1.006 5 L HN 0.190 nan 8.230 nan 0.000 0.454 6 R N -0.522 120.033 120.500 0.090 0.000 2.397 6 R HA 0.154 4.494 4.340 0.000 0.000 0.241 6 R C 0.391 176.748 176.300 0.094 0.000 0.914 6 R CA -0.287 55.885 56.100 0.120 0.000 1.071 6 R CB 0.538 30.875 30.300 0.062 0.000 1.116 6 R HN 0.059 nan 8.270 nan 0.000 0.524 7 R N 2.340 122.885 120.500 0.074 0.000 4.680 7 R HA 0.094 4.434 4.340 0.000 0.000 0.222 7 R C -0.756 175.583 176.300 0.064 0.000 1.803 7 R CA -0.033 56.100 56.100 0.056 0.000 1.560 7 R CB -1.064 29.259 30.300 0.039 0.000 1.412 7 R HN 0.428 nan 8.270 nan 0.000 0.815 8 N N -3.197 115.545 118.700 0.071 0.000 2.935 8 N HA 0.235 4.975 4.740 0.000 0.000 0.248 8 N C -2.833 172.693 175.510 0.027 0.000 1.276 8 N CA -1.272 51.808 53.050 0.049 0.000 0.906 8 N CB 1.400 39.924 38.487 0.061 0.000 1.564 8 N HN -0.304 nan 8.380 nan 0.000 0.500 9 P HA 0.011 nan 4.420 nan 0.000 0.234 9 P C 0.733 178.002 177.300 -0.051 0.000 1.167 9 P CA 0.198 63.289 63.100 -0.014 0.000 0.763 9 P CB 0.243 31.934 31.700 -0.014 0.000 0.835 10 L N -2.064 119.081 121.223 -0.131 0.000 2.200 10 L HA 0.217 4.557 4.340 0.000 0.000 0.200 10 L C 1.288 178.041 176.870 -0.195 0.000 1.072 10 L CA 1.747 56.423 54.840 -0.275 0.000 0.787 10 L CB -0.733 40.962 42.059 -0.606 0.000 0.957 10 L HN -0.195 nan 8.230 nan 0.000 0.459 11 F N -0.487 119.526 119.950 0.105 0.000 2.653 11 F HA 0.442 4.969 4.527 -0.000 0.000 0.304 11 F C 2.071 177.916 175.800 0.074 0.000 1.092 11 F CA 0.054 58.121 58.000 0.111 0.000 1.279 11 F CB -1.225 37.848 39.000 0.122 0.000 1.044 11 F HN 0.091 nan 8.300 nan 0.000 0.564 12 A N 0.383 123.314 122.820 0.185 0.000 1.978 12 A HA -0.021 4.299 4.320 0.000 0.000 0.220 12 A C 2.298 179.944 177.584 0.103 0.000 1.170 12 A CA 1.864 53.972 52.037 0.118 0.000 0.636 12 A CB -0.736 18.306 19.000 0.069 0.000 0.810 12 A HN 0.261 nan 8.150 nan 0.000 0.448 13 A N -1.037 121.848 122.820 0.108 0.000 2.275 13 A HA 0.477 4.797 4.320 0.000 0.000 0.212 13 A C 0.755 178.394 177.584 0.093 0.000 1.201 13 A CA -0.385 51.700 52.037 0.081 0.000 0.843 13 A CB -0.254 18.781 19.000 0.058 0.000 0.873 13 A HN 0.402 nan 8.150 nan 0.000 0.492 14 L N 1.957 123.261 121.223 0.136 0.000 2.490 14 L HA 0.083 4.423 4.340 0.000 0.000 0.274 14 L C 0.375 177.299 176.870 0.089 0.000 1.201 14 L CA -0.452 54.470 54.840 0.136 0.000 0.869 14 L CB 0.269 42.440 42.059 0.187 0.000 1.123 14 L HN 0.510 nan 8.230 nan 0.000 0.484 15 D N 1.048 121.494 120.400 0.077 0.000 2.393 15 D HA -0.017 4.623 4.640 0.000 0.000 0.246 15 D C 0.470 176.798 176.300 0.047 0.000 1.275 15 D CA -0.471 53.562 54.000 0.054 0.000 0.979 15 D CB 0.599 41.427 40.800 0.047 0.000 1.101 15 D HN 0.360 nan 8.370 nan 0.000 0.505 16 D N -0.962 119.458 120.400 0.032 0.000 2.144 16 D HA -0.166 4.474 4.640 0.000 0.000 0.199 16 D C 1.651 177.962 176.300 0.019 0.000 0.984 16 D CA 1.466 55.478 54.000 0.019 0.000 0.834 16 D CB -0.222 40.588 40.800 0.017 0.000 0.955 16 D HN 0.787 nan 8.370 nan 0.000 0.465 17 E N 0.681 120.901 120.200 0.033 0.000 2.072 17 E HA -0.199 4.151 4.350 0.000 0.000 0.191 17 E C 1.897 178.536 176.600 0.064 0.000 0.985 17 E CA 0.978 57.401 56.400 0.038 0.000 0.801 17 E CB 0.003 29.730 29.700 0.045 0.000 0.750 17 E HN 0.237 nan 8.360 nan 0.000 0.452 18 Q N 0.191 120.057 119.800 0.109 0.000 2.124 18 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 18 Q C 2.411 178.492 176.000 0.134 0.000 0.977 18 Q CA 1.708 57.642 55.803 0.219 0.000 0.850 18 Q CB 0.054 28.939 28.738 0.245 0.000 0.901 18 Q HN 0.197 nan 8.270 nan 0.000 0.429 19 S N 0.783 116.506 115.700 0.038 0.000 2.382 19 S HA -0.166 4.305 4.470 0.000 0.000 0.228 19 S C 2.062 176.579 174.600 -0.138 0.000 1.027 19 S CA 0.971 59.130 58.200 -0.069 0.000 0.991 19 S CB -0.287 62.888 63.200 -0.042 0.000 0.823 19 S HN 0.508 nan 8.310 nan 0.000 0.469 20 A N 1.690 124.456 122.820 -0.089 0.000 1.902 20 A HA -0.158 4.163 4.320 0.000 0.000 0.217 20 A C 2.016 179.488 177.584 -0.187 0.000 1.181 20 A CA 1.498 53.469 52.037 -0.110 0.000 0.623 20 A CB -0.528 18.437 19.000 -0.058 0.000 0.818 20 A HN 0.561 nan 8.150 nan 0.000 0.443 21 E N -0.638 119.443 120.200 -0.198 0.000 2.051 21 E HA -0.180 4.170 4.350 0.000 0.000 0.192 21 E C 1.953 178.089 176.600 -0.773 0.000 0.991 21 E CA 1.130 57.315 56.400 -0.357 0.000 0.799 21 E CB -0.332 29.265 29.700 -0.171 0.000 0.748 21 E HN 0.469 nan 8.360 nan 0.000 0.449 22 L N 1.632 122.269 121.223 -0.977 0.000 1.997 22 L HA -0.257 4.083 4.340 0.000 0.000 0.216 22 L C 2.378 178.861 176.870 -0.646 0.000 1.074 22 L CA 1.955 56.110 54.840 -1.141 0.000 0.763 22 L CB -0.468 41.046 42.059 -0.910 0.000 0.890 22 L HN -0.060 nan 8.230 nan 0.000 0.434 23 R N 0.127 120.372 120.500 -0.425 0.000 2.073 23 R HA -0.069 4.271 4.340 0.000 0.000 0.234 23 R C 2.130 178.285 176.300 -0.242 0.000 1.134 23 R CA 1.866 57.800 56.100 -0.276 0.000 0.952 23 R CB -1.123 29.064 30.300 -0.188 0.000 0.850 23 R HN 0.518 nan 8.270 nan 0.000 0.433 24 A N -0.170 122.501 122.820 -0.249 0.000 2.019 24 A HA 0.031 4.351 4.320 0.000 0.000 0.219 24 A C 1.314 178.772 177.584 -0.209 0.000 1.164 24 A CA 1.210 53.131 52.037 -0.193 0.000 0.644 24 A CB -0.400 18.499 19.000 -0.168 0.000 0.805 24 A HN 0.395 nan 8.150 nan 0.000 0.449 28 E N 0.951 121.152 120.200 0.003 0.000 2.313 28 E HA 0.539 4.889 4.350 0.000 0.000 0.276 28 E C -0.870 175.757 176.600 0.044 0.000 1.031 28 E CA -0.252 56.160 56.400 0.020 0.000 0.857 28 E CB 1.656 31.360 29.700 0.007 0.000 1.040 28 E HN 0.529 nan 8.360 nan 0.000 0.408 29 V N 2.586 122.540 119.914 0.067 0.000 2.656 29 V HA 0.373 4.493 4.120 0.000 0.000 0.307 29 V C 0.063 176.179 176.094 0.035 0.000 1.051 29 V CA -0.692 61.651 62.300 0.072 0.000 0.893 29 V CB 2.126 34.036 31.823 0.145 0.000 0.999 29 V HN 0.682 nan 8.190 nan 0.000 0.426 30 T N 5.702 120.266 114.554 0.017 0.000 2.881 30 T HA 0.732 5.082 4.350 0.000 0.000 0.290 30 T C -1.205 173.486 174.700 -0.015 0.000 1.000 30 T CA -0.352 61.748 62.100 -0.001 0.000 0.978 30 T CB 0.780 69.648 68.868 0.000 0.000 0.997 30 T HN 0.453 nan 8.240 nan 0.000 0.443 31 L N 3.846 125.050 121.223 -0.032 0.000 2.334 31 L HA 0.818 5.158 4.340 0.000 0.000 0.276 31 L C 0.646 177.494 176.870 -0.036 0.000 1.014 31 L CA -1.319 53.494 54.840 -0.045 0.000 0.815 31 L CB 1.751 43.763 42.059 -0.079 0.000 1.268 31 L HN 0.805 nan 8.230 nan 0.000 0.428 32 A N 2.783 125.584 122.820 -0.031 0.000 2.304 32 A HA 0.411 4.731 4.320 0.000 0.000 0.271 32 A C 0.120 177.684 177.584 -0.034 0.000 1.091 32 A CA -0.466 51.554 52.037 -0.027 0.000 0.812 32 A CB 0.463 19.452 19.000 -0.019 0.000 1.056 32 A HN 0.842 nan 8.150 nan 0.000 0.489 33 R N 0.102 120.584 120.500 -0.030 0.000 2.537 33 R HA 0.255 4.595 4.340 0.000 0.000 0.281 33 R C 1.242 177.522 176.300 -0.032 0.000 0.988 33 R CA 1.558 57.639 56.100 -0.033 0.000 1.077 33 R CB -0.251 30.034 30.300 -0.026 0.000 0.932 33 R HN 1.758 nan 8.270 nan 0.000 0.409 34 G N 2.987 111.764 108.800 -0.038 0.000 2.205 34 G HA2 -0.262 3.698 3.960 0.000 0.000 0.261 34 G HA3 -0.262 3.698 3.960 0.000 0.000 0.261 34 G C -0.239 174.638 174.900 -0.038 0.000 0.980 34 G CA 0.338 45.418 45.100 -0.034 0.000 0.632 34 G HN 0.687 nan 8.290 nan 0.000 0.533 35 D N 1.291 121.661 120.400 -0.050 0.000 2.399 35 D HA 0.472 5.112 4.640 0.000 0.000 0.241 35 D C 1.095 177.329 176.300 -0.110 0.000 1.133 35 D CA 1.195 55.158 54.000 -0.062 0.000 0.890 35 D CB 1.093 41.856 40.800 -0.062 0.000 1.201 35 D HN 0.449 nan 8.370 nan 0.000 0.432 36 T N 0.057 114.528 114.554 -0.140 0.000 2.767 36 T HA 0.237 4.587 4.350 0.000 0.000 0.284 36 T C 0.979 175.508 174.700 -0.286 0.000 0.973 36 T CA -0.858 61.082 62.100 -0.266 0.000 0.996 36 T CB 1.017 69.622 68.868 -0.439 0.000 0.927 36 T HN 0.157 nan 8.240 nan 0.000 0.456 37 L N 3.318 124.296 121.223 -0.409 0.000 2.005 37 L HA 0.329 4.669 4.340 0.000 0.000 0.207 37 L C 0.177 176.878 176.870 -0.281 0.000 1.072 37 L CA 1.529 56.102 54.840 -0.444 0.000 0.744 37 L CB -0.595 41.015 42.059 -0.748 0.000 0.895 37 L HN 0.896 nan 8.230 nan 0.000 0.433 38 F N -4.139 115.678 119.950 -0.222 0.000 2.713 38 F HA 0.494 5.020 4.527 -0.000 0.000 0.311 38 F C -0.697 174.954 175.800 -0.248 0.000 1.141 38 F CA -1.391 56.521 58.000 -0.146 0.000 0.939 38 F CB 0.568 39.551 39.000 -0.028 0.000 1.325 38 F HN -0.216 nan 8.300 nan 0.000 0.453 39 H N 0.066 119.292 119.070 0.261 0.000 2.463 39 H HA 0.288 4.844 4.556 0.001 0.000 0.332 39 H C -0.649 174.784 175.328 0.176 0.000 1.127 39 H CA -0.697 55.436 56.048 0.142 0.000 1.238 39 H CB 1.561 31.371 29.762 0.080 0.000 1.478 39 H HN 0.746 nan 8.280 nan 0.000 0.499 40 E N 1.568 121.901 120.200 0.221 0.000 2.529 40 E HA 0.021 4.371 4.350 0.000 0.000 0.259 40 E C 0.718 177.385 176.600 0.112 0.000 0.966 40 E CA 1.070 57.555 56.400 0.142 0.000 0.937 40 E CB 0.094 29.844 29.700 0.084 0.000 0.923 40 E HN 0.961 nan 8.360 nan 0.000 0.468 41 G N 4.098 112.937 108.800 0.064 0.000 2.268 41 G HA2 -0.246 3.714 3.960 0.000 0.000 0.240 41 G HA3 -0.246 3.714 3.960 0.000 0.000 0.240 41 G C -0.064 174.854 174.900 0.029 0.000 1.010 41 G CA 0.124 45.246 45.100 0.037 0.000 0.618 41 G HN 0.666 nan 8.290 nan 0.000 0.516 42 D N 2.834 123.270 120.400 0.059 0.000 2.472 42 D HA 0.408 5.048 4.640 0.000 0.000 0.237 42 D C -1.942 174.349 176.300 -0.015 0.000 1.141 42 D CA -0.584 53.445 54.000 0.049 0.000 0.875 42 D CB 0.604 41.472 40.800 0.113 0.000 1.192 42 D HN 0.165 nan 8.370 nan 0.000 0.450 43 P HA 0.183 nan 4.420 nan 0.000 0.265 43 P C -0.263 176.995 177.300 -0.071 0.000 1.193 43 P CA 0.019 63.096 63.100 -0.038 0.000 0.765 43 P CB 0.672 32.361 31.700 -0.018 0.000 0.823 44 G N 1.906 110.639 108.800 -0.113 0.000 2.666 44 G HA2 0.508 4.468 3.960 0.000 0.000 0.303 44 G HA3 0.508 4.468 3.960 0.000 0.000 0.303 44 G C -0.714 174.111 174.900 -0.124 0.000 1.412 44 G CA -0.455 44.547 45.100 -0.163 0.000 0.979 44 G HN 0.534 nan 8.290 nan 0.000 0.507 45 D N 0.960 121.299 120.400 -0.101 0.000 2.672 45 D HA 0.076 4.716 4.640 0.000 0.000 0.287 45 D C 0.184 176.433 176.300 -0.085 0.000 1.559 45 D CA -0.305 53.647 54.000 -0.079 0.000 0.796 45 D CB 0.224 40.999 40.800 -0.043 0.000 1.181 45 D HN 0.338 nan 8.370 nan 0.000 0.458 46 R N 0.414 120.827 120.500 -0.144 0.000 2.686 46 R HA 0.602 4.942 4.340 0.000 0.000 0.283 46 R C -0.858 175.272 176.300 -0.283 0.000 0.978 46 R CA -0.909 55.034 56.100 -0.261 0.000 0.897 46 R CB 2.926 32.966 30.300 -0.434 0.000 1.192 46 R HN 0.121 nan 8.270 nan 0.000 0.457 47 L N 2.114 123.165 121.223 -0.287 0.000 2.334 47 L HA 0.566 4.906 4.340 0.000 0.000 0.275 47 L C -1.487 175.219 176.870 -0.272 0.000 1.036 47 L CA -0.508 54.237 54.840 -0.158 0.000 0.807 47 L CB 0.854 42.870 42.059 -0.073 0.000 1.231 47 L HN 0.561 nan 8.230 nan 0.000 0.438 48 Y N 2.561 122.913 120.300 0.086 0.000 2.536 48 Y HA 0.614 5.164 4.550 -0.000 0.000 0.347 48 Y C -0.461 175.490 175.900 0.085 0.000 1.000 48 Y CA -0.895 57.255 58.100 0.083 0.000 1.051 48 Y CB 2.312 40.825 38.460 0.090 0.000 1.259 48 Y HN 0.210 nan 8.280 nan 0.000 0.468 49 V N 3.308 123.358 119.914 0.227 0.000 2.409 49 V HA 0.298 4.418 4.120 0.000 0.000 0.291 49 V C -0.484 175.688 176.094 0.130 0.000 1.020 49 V CA -1.009 61.388 62.300 0.162 0.000 0.848 49 V CB 1.482 33.384 31.823 0.132 0.000 0.990 49 V HN 0.559 nan 8.190 nan 0.000 0.430 50 V N 4.994 124.968 119.914 0.099 0.000 2.521 50 V HA 0.124 4.244 4.120 0.000 0.000 0.286 50 V C 1.501 177.622 176.094 0.045 0.000 1.034 50 V CA 1.009 63.343 62.300 0.056 0.000 1.045 50 V CB 1.278 33.117 31.823 0.026 0.000 0.974 50 V HN 1.104 nan 8.190 nan 0.000 0.480 51 T N 0.755 115.330 114.554 0.034 0.000 2.990 51 T HA 0.242 4.592 4.350 0.000 0.000 0.250 51 T C 0.272 174.982 174.700 0.016 0.000 1.041 51 T CA 0.248 62.364 62.100 0.025 0.000 1.010 51 T CB 0.107 68.988 68.868 0.022 0.000 1.003 51 T HN 0.828 nan 8.240 nan 0.000 0.499 52 E N -0.323 119.883 120.200 0.010 0.000 2.388 52 E HA 0.528 4.878 4.350 0.000 0.000 0.280 52 E C -0.044 176.553 176.600 -0.006 0.000 1.019 52 E CA -0.932 55.470 56.400 0.003 0.000 0.806 52 E CB 1.055 30.757 29.700 0.003 0.000 1.246 52 E HN 0.503 nan 8.360 nan 0.000 0.443 53 G N 1.383 110.178 108.800 -0.008 0.000 2.728 53 G HA2 -0.122 3.838 3.960 0.000 0.000 0.294 53 G HA3 -0.122 3.838 3.960 0.000 0.000 0.294 53 G C -1.237 173.652 174.900 -0.019 0.000 1.342 53 G CA -0.381 44.710 45.100 -0.016 0.000 0.866 53 G HN 0.576 nan 8.290 nan 0.000 0.534 54 K N -0.841 119.542 120.400 -0.028 0.000 2.378 54 K HA 0.633 4.953 4.320 0.000 0.000 0.252 54 K C -0.785 175.785 176.600 -0.050 0.000 0.931 54 K CA -0.869 55.400 56.287 -0.031 0.000 0.794 54 K CB 2.893 35.380 32.500 -0.022 0.000 1.181 54 K HN 0.465 nan 8.250 nan 0.000 0.425 55 V N 3.080 122.958 119.914 -0.061 0.000 2.384 55 V HA 0.256 4.376 4.120 0.000 0.000 0.287 55 V C -0.217 175.838 176.094 -0.065 0.000 1.020 55 V CA -0.839 61.404 62.300 -0.094 0.000 0.850 55 V CB 1.362 33.094 31.823 -0.152 0.000 0.987 55 V HN 0.632 nan 8.190 nan 0.000 0.436 56 K N 5.575 125.950 120.400 -0.041 0.000 2.258 56 K HA 0.520 4.840 4.320 0.000 0.000 0.284 56 K C -1.013 175.604 176.600 0.028 0.000 1.051 56 K CA -0.483 55.812 56.287 0.014 0.000 0.923 56 K CB 0.726 33.253 32.500 0.044 0.000 1.046 56 K HN 0.601 nan 8.250 nan 0.000 0.474 57 L N 5.551 126.781 121.223 0.011 0.000 2.289 57 L HA 0.367 4.707 4.340 0.000 0.000 0.285 57 L C -0.310 176.591 176.870 0.052 0.000 1.049 57 L CA -0.657 54.158 54.840 -0.041 0.000 0.804 57 L CB 0.879 42.926 42.059 -0.019 0.000 1.195 57 L HN 0.847 nan 8.230 nan 0.000 0.428 58 H N 1.082 120.141 119.070 -0.018 0.000 3.016 58 H HA 0.777 5.332 4.556 -0.000 0.000 0.362 58 H C -1.167 174.175 175.328 0.024 0.000 1.233 58 H CA -1.194 54.854 56.048 -0.000 0.000 1.124 58 H CB 1.580 31.335 29.762 -0.012 0.000 1.850 58 H HN 0.438 nan 8.280 nan 0.000 0.549 59 R N 0.719 121.296 120.500 0.128 0.000 2.673 59 R HA 0.433 4.774 4.340 0.000 0.000 0.281 59 R C -1.183 175.177 176.300 0.101 0.000 0.991 59 R CA -0.790 55.358 56.100 0.080 0.000 0.896 59 R CB 2.150 32.483 30.300 0.055 0.000 1.201 59 R HN 0.848 nan 8.270 nan 0.000 0.457 60 T N 2.297 116.902 114.554 0.084 0.000 2.779 60 T HA 0.143 4.493 4.350 0.000 0.000 0.296 60 T C 0.017 174.747 174.700 0.051 0.000 0.938 60 T CA -0.023 62.122 62.100 0.075 0.000 1.119 60 T CB 1.052 69.960 68.868 0.068 0.000 0.891 60 T HN 0.471 nan 8.240 nan 0.000 0.526 61 S N 4.977 120.703 115.700 0.044 0.000 2.579 61 S HA 0.118 4.588 4.470 0.000 0.000 0.275 61 S C -1.130 173.484 174.600 0.025 0.000 1.345 61 S CA -1.157 57.061 58.200 0.031 0.000 1.031 61 S CB 0.664 63.879 63.200 0.025 0.000 0.892 61 S HN 0.493 nan 8.310 nan 0.000 0.529 62 P HA -0.133 nan 4.420 nan 0.000 0.223 62 P C 0.445 177.753 177.300 0.013 0.000 1.140 62 P CA 1.067 64.176 63.100 0.015 0.000 0.783 62 P CB -0.047 31.660 31.700 0.012 0.000 0.759 63 D N -3.790 116.618 120.400 0.014 0.000 2.433 63 D HA 0.167 4.807 4.640 0.000 0.000 0.211 63 D C 1.352 177.660 176.300 0.013 0.000 1.114 63 D CA 0.500 54.507 54.000 0.011 0.000 0.837 63 D CB 0.094 40.899 40.800 0.009 0.000 0.984 63 D HN 0.195 nan 8.370 nan 0.000 0.505 64 G N 2.087 110.898 108.800 0.018 0.000 2.213 64 G HA2 -0.297 3.663 3.960 0.000 0.000 0.236 64 G HA3 -0.297 3.663 3.960 0.000 0.000 0.236 64 G C 0.457 175.371 174.900 0.023 0.000 0.991 64 G CA 0.180 45.292 45.100 0.020 0.000 0.629 64 G HN 0.659 nan 8.290 nan 0.000 0.517 65 R N 0.519 121.031 120.500 0.020 0.000 2.546 65 R HA 0.697 5.037 4.340 0.000 0.000 0.266 65 R C -0.535 175.785 176.300 0.033 0.000 1.086 65 R CA -0.527 55.583 56.100 0.017 0.000 1.160 65 R CB 0.720 31.023 30.300 0.006 0.000 1.138 65 R HN 0.032 nan 8.270 nan 0.000 0.567 66 E N 1.426 121.640 120.200 0.024 0.000 2.146 66 E HA 0.138 4.488 4.350 0.000 0.000 0.282 66 E C -0.883 175.737 176.600 0.034 0.000 0.989 66 E CA -0.525 55.910 56.400 0.059 0.000 0.799 66 E CB 1.350 31.059 29.700 0.015 0.000 1.088 66 E HN 0.546 nan 8.360 nan 0.000 0.397 70 A N -0.629 122.212 122.820 0.036 0.000 2.601 70 A HA 0.720 5.040 4.320 0.000 0.000 0.291 70 A C -1.883 175.712 177.584 0.019 0.000 1.075 70 A CA -0.333 51.719 52.037 0.026 0.000 0.671 70 A CB 1.718 20.734 19.000 0.027 0.000 1.277 70 A HN -0.143 nan 8.150 nan 0.000 0.417 71 V N 1.239 121.160 119.914 0.012 0.000 2.407 71 V HA 0.514 4.634 4.120 0.000 0.000 0.291 71 V C -0.580 175.516 176.094 0.002 0.000 1.018 71 V CA -0.511 61.791 62.300 0.003 0.000 0.842 71 V CB 1.416 33.239 31.823 0.001 0.000 0.996 71 V HN 0.726 nan 8.190 nan 0.000 0.426 72 V N 4.649 124.560 119.914 -0.006 0.000 2.370 72 V HA 0.837 4.957 4.120 0.000 0.000 0.283 72 V C 0.741 176.833 176.094 -0.003 0.000 1.023 72 V CA 0.074 62.375 62.300 0.001 0.000 0.857 72 V CB 1.305 33.130 31.823 0.002 0.000 0.985 72 V HN 0.930 nan 8.190 nan 0.000 0.443 73 G N 4.935 113.739 108.800 0.007 0.000 3.075 73 G HA2 0.686 4.646 3.960 0.000 0.000 0.253 73 G HA3 0.686 4.646 3.960 0.000 0.000 0.253 73 G C -3.080 171.830 174.900 0.017 0.000 1.353 73 G CA -1.896 43.208 45.100 0.007 0.000 1.051 73 G HN 0.515 nan 8.290 nan 0.000 0.553 74 P HA 0.091 nan 4.420 nan 0.000 0.262 74 P C 0.494 177.813 177.300 0.032 0.000 1.182 74 P CA 1.649 64.763 63.100 0.023 0.000 0.761 74 P CB 1.280 32.992 31.700 0.020 0.000 0.795 75 S N 0.295 116.019 115.700 0.041 0.000 2.765 75 S HA -0.204 4.266 4.470 0.000 0.000 0.266 75 S C -0.011 174.625 174.600 0.060 0.000 1.302 75 S CA 0.857 59.087 58.200 0.050 0.000 1.274 75 S CB -2.329 60.895 63.200 0.041 0.000 1.559 75 S HN 0.561 nan 8.310 nan 0.000 0.658 76 E N 0.564 120.798 120.200 0.057 0.000 2.222 76 E HA 0.697 5.048 4.350 0.000 0.000 0.272 76 E C -0.632 176.018 176.600 0.082 0.000 0.982 76 E CA -1.011 55.426 56.400 0.061 0.000 0.842 76 E CB 0.770 30.497 29.700 0.045 0.000 1.144 76 E HN 0.215 nan 8.360 nan 0.000 0.397 77 L N 2.132 123.407 121.223 0.086 0.000 2.343 77 L HA 0.463 4.803 4.340 0.000 0.000 0.275 77 L C -0.363 176.582 176.870 0.126 0.000 1.056 77 L CA -0.115 54.794 54.840 0.114 0.000 0.804 77 L CB 0.913 43.025 42.059 0.089 0.000 1.203 77 L HN 0.433 nan 8.230 nan 0.000 0.440 78 I N 1.102 121.788 120.570 0.193 0.000 2.498 78 I HA 0.463 4.633 4.170 0.000 0.000 0.290 78 I C 0.730 177.022 176.117 0.292 0.000 1.032 78 I CA -0.690 60.756 61.300 0.244 0.000 1.073 78 I CB 1.813 39.966 38.000 0.255 0.000 1.251 78 I HN 0.698 nan 8.210 nan 0.000 0.426 79 G N 3.884 112.808 108.800 0.207 0.000 2.221 79 G HA2 -0.275 3.685 3.960 0.000 0.000 0.265 79 G HA3 -0.275 3.685 3.960 0.000 0.000 0.265 79 G C 0.816 175.739 174.900 0.038 0.000 1.041 79 G CA 0.725 45.889 45.100 0.107 0.000 0.807 79 G HN 0.876 nan 8.290 nan 0.000 0.502 80 E N -0.543 119.684 120.200 0.044 0.000 2.048 80 E HA -0.180 4.170 4.350 0.000 0.000 0.202 80 E C 2.420 179.012 176.600 -0.015 0.000 1.021 80 E CA 1.482 57.884 56.400 0.003 0.000 0.825 80 E CB -0.191 29.518 29.700 0.015 0.000 0.756 80 E HN 0.650 nan 8.360 nan 0.000 0.454 81 L N 0.958 122.208 121.223 0.044 0.000 2.376 81 L HA -0.072 4.268 4.340 0.000 0.000 0.219 81 L C 2.686 179.585 176.870 0.048 0.000 1.133 81 L CA 0.822 55.733 54.840 0.119 0.000 0.816 81 L CB -0.336 41.790 42.059 0.112 0.000 0.933 81 L HN 0.224 nan 8.230 nan 0.000 0.449 82 S N 0.366 116.047 115.700 -0.033 0.000 2.447 82 S HA -0.188 4.282 4.470 0.000 0.000 0.233 82 S C 1.925 176.460 174.600 -0.108 0.000 1.006 82 S CA 0.674 58.830 58.200 -0.073 0.000 0.957 82 S CB -0.419 62.719 63.200 -0.104 0.000 0.773 82 S HN 0.359 nan 8.310 nan 0.000 0.507 83 L N 0.256 121.356 121.223 -0.206 0.000 2.079 83 L HA 0.095 4.435 4.340 0.000 0.000 0.210 83 L C 1.666 178.403 176.870 -0.220 0.000 1.081 83 L CA 1.850 56.491 54.840 -0.331 0.000 0.752 83 L CB -0.740 40.929 42.059 -0.650 0.000 0.896 83 L HN 0.346 nan 8.230 nan 0.000 0.433 84 F N -1.575 118.451 119.950 0.127 0.000 2.559 84 F HA 0.243 4.770 4.527 0.000 0.000 0.286 84 F C 0.727 176.543 175.800 0.028 0.000 1.108 84 F CA -0.046 58.041 58.000 0.144 0.000 1.436 84 F CB -0.117 38.921 39.000 0.064 0.000 1.130 84 F HN 0.065 nan 8.300 nan 0.000 0.584 85 D N 0.381 120.850 120.400 0.115 0.000 2.443 85 D HA 0.282 4.922 4.640 0.000 0.000 0.281 85 D C -2.823 173.432 176.300 -0.075 0.000 1.210 85 D CA -2.364 51.635 54.000 -0.001 0.000 0.875 85 D CB 0.673 41.499 40.800 0.043 0.000 1.125 85 D HN -0.158 nan 8.370 nan 0.000 0.503 86 P HA 0.378 nan 4.420 nan 0.000 0.264 86 P C 0.069 177.305 177.300 -0.106 0.000 1.183 86 P CA 0.185 63.195 63.100 -0.151 0.000 0.763 86 P CB 1.077 32.650 31.700 -0.212 0.000 0.807 87 G N 2.480 111.225 108.800 -0.092 0.000 2.451 87 G HA2 0.456 4.416 3.960 0.000 0.000 0.292 87 G HA3 0.456 4.416 3.960 0.000 0.000 0.292 87 G C -3.339 171.514 174.900 -0.079 0.000 1.427 87 G CA -0.918 44.139 45.100 -0.071 0.000 0.792 87 G HN 0.238 nan 8.290 nan 0.000 0.498 88 P HA 0.240 nan 4.420 nan 0.000 0.268 88 P C -0.303 176.946 177.300 -0.085 0.000 1.205 88 P CA -0.336 62.727 63.100 -0.061 0.000 0.771 88 P CB 0.576 32.257 31.700 -0.032 0.000 0.858 89 R N 1.707 122.133 120.500 -0.125 0.000 2.570 89 R HA 0.077 4.417 4.340 0.000 0.000 0.277 89 R C 1.377 177.656 176.300 -0.035 0.000 1.039 89 R CA 0.460 56.462 56.100 -0.162 0.000 1.065 89 R CB -0.733 29.404 30.300 -0.272 0.000 0.964 89 R HN 0.555 nan 8.270 nan 0.000 0.428 90 T N -1.906 112.641 114.554 -0.011 0.000 3.060 90 T HA 0.387 4.737 4.350 0.000 0.000 0.249 90 T C 0.632 175.364 174.700 0.053 0.000 1.079 90 T CA 0.174 62.288 62.100 0.022 0.000 1.013 90 T CB 0.470 69.348 68.868 0.016 0.000 0.975 90 T HN 0.590 nan 8.240 nan 0.000 0.518 91 A N 0.606 123.489 122.820 0.105 0.000 2.566 91 A HA 0.704 5.024 4.320 0.000 0.000 0.292 91 A C -0.478 177.182 177.584 0.128 0.000 1.112 91 A CA -0.807 51.283 52.037 0.087 0.000 0.707 91 A CB 1.274 20.315 19.000 0.068 0.000 1.302 91 A HN 0.154 nan 8.150 nan 0.000 0.409 92 T N 0.862 115.307 114.554 -0.182 0.000 2.837 92 T HA 0.583 4.933 4.350 0.000 0.000 0.285 92 T C 0.341 174.650 174.700 -0.653 0.000 0.984 92 T CA 0.288 62.151 62.100 -0.395 0.000 1.049 92 T CB 1.351 69.914 68.868 -0.508 0.000 0.947 92 T HN 1.089 nan 8.240 nan 0.000 0.472 93 G N 1.826 110.168 108.800 -0.763 0.000 2.422 93 G HA2 0.545 4.505 3.960 0.000 0.000 0.317 93 G HA3 0.545 4.505 3.960 0.000 0.000 0.317 93 G C -0.573 174.045 174.900 -0.470 0.000 1.210 93 G CA -0.464 44.220 45.100 -0.693 0.000 0.930 93 G HN 0.625 nan 8.290 nan 0.000 0.468 94 T N 1.379 115.806 114.554 -0.212 0.000 2.812 94 T HA 0.581 4.931 4.350 0.000 0.000 0.282 94 T C 0.441 175.079 174.700 -0.103 0.000 0.990 94 T CA -0.165 61.875 62.100 -0.099 0.000 0.960 94 T CB 1.674 70.602 68.868 0.100 0.000 0.948 94 T HN 0.851 nan 8.240 nan 0.000 0.438 95 A N 3.390 126.140 122.820 -0.117 0.000 2.492 95 A HA 0.390 4.710 4.320 0.000 0.000 0.254 95 A C 1.087 178.633 177.584 -0.062 0.000 1.091 95 A CA -0.193 51.787 52.037 -0.095 0.000 0.768 95 A CB -0.226 18.718 19.000 -0.092 0.000 1.028 95 A HN 0.982 nan 8.150 nan 0.000 0.498 96 L N 2.179 123.370 121.223 -0.053 0.000 2.477 96 L HA 0.113 4.453 4.340 0.000 0.000 0.220 96 L C 1.297 178.146 176.870 -0.034 0.000 1.106 96 L CA 1.052 55.868 54.840 -0.040 0.000 0.851 96 L CB -0.328 41.710 42.059 -0.034 0.000 0.994 96 L HN 0.939 nan 8.230 nan 0.000 0.462 97 T N -5.272 109.261 114.554 -0.036 0.000 2.654 97 T HA 0.199 4.549 4.350 0.000 0.000 0.289 97 T C -0.478 174.204 174.700 -0.031 0.000 1.062 97 T CA -0.816 61.267 62.100 -0.029 0.000 1.041 97 T CB 1.664 70.518 68.868 -0.023 0.000 1.417 97 T HN -0.070 nan 8.240 nan 0.000 0.510 98 E N 0.625 120.810 120.200 -0.024 0.000 2.480 98 E HA 0.343 4.693 4.350 0.000 0.000 0.258 98 E C -1.103 175.481 176.600 -0.026 0.000 0.984 98 E CA -0.070 56.316 56.400 -0.023 0.000 0.930 98 E CB 0.361 30.052 29.700 -0.016 0.000 0.936 98 E HN 0.469 nan 8.360 nan 0.000 0.466 99 V N 5.170 125.064 119.914 -0.033 0.000 2.735 99 V HA 0.409 4.529 4.120 0.000 0.000 0.310 99 V C -0.307 175.772 176.094 -0.025 0.000 1.061 99 V CA -0.848 61.431 62.300 -0.035 0.000 0.913 99 V CB 2.077 33.864 31.823 -0.061 0.000 1.005 99 V HN 0.597 nan 8.190 nan 0.000 0.428 100 K N 3.801 124.194 120.400 -0.012 0.000 2.316 100 K HA 0.881 5.201 4.320 0.000 0.000 0.251 100 K C -1.727 174.883 176.600 0.017 0.000 0.934 100 K CA -0.673 55.616 56.287 0.003 0.000 0.802 100 K CB 2.289 34.793 32.500 0.006 0.000 1.171 100 K HN 0.407 nan 8.250 nan 0.000 0.426 101 L N 1.934 123.184 121.223 0.044 0.000 2.376 101 L HA 0.565 4.905 4.340 0.000 0.000 0.258 101 L C -1.096 175.840 176.870 0.110 0.000 1.013 101 L CA -0.758 54.139 54.840 0.095 0.000 0.822 101 L CB 1.381 43.530 42.059 0.150 0.000 1.388 101 L HN 0.388 nan 8.230 nan 0.000 0.413 102 L N 1.501 122.792 121.223 0.113 0.000 2.322 102 L HA 0.898 5.238 4.340 0.000 0.000 0.281 102 L C -0.316 176.592 176.870 0.063 0.000 1.014 102 L CA -0.609 54.268 54.840 0.061 0.000 0.815 102 L CB 1.847 43.910 42.059 0.007 0.000 1.247 102 L HN 0.781 nan 8.230 nan 0.000 0.421 103 A N 3.793 126.603 122.820 -0.017 0.000 2.342 103 A HA 0.798 5.118 4.320 0.000 0.000 0.323 103 A C -1.333 176.140 177.584 -0.184 0.000 1.125 103 A CA -0.463 51.454 52.037 -0.200 0.000 0.785 103 A CB 1.600 20.434 19.000 -0.276 0.000 1.221 103 A HN 0.541 nan 8.150 nan 0.000 0.463 104 L N 2.172 123.269 121.223 -0.208 0.000 2.349 104 L HA 0.734 5.074 4.340 0.000 0.000 0.278 104 L C 0.403 177.181 176.870 -0.154 0.000 0.996 104 L CA 0.108 54.863 54.840 -0.142 0.000 0.825 104 L CB 1.718 43.734 42.059 -0.071 0.000 1.243 104 L HN 0.807 nan 8.230 nan 0.000 0.412 105 G N 1.691 110.423 108.800 -0.113 0.000 2.425 105 G HA2 0.157 4.117 3.960 0.000 0.000 0.302 105 G HA3 0.157 4.117 3.960 0.000 0.000 0.302 105 G C 0.646 175.526 174.900 -0.033 0.000 1.159 105 G CA -0.170 44.883 45.100 -0.078 0.000 0.865 105 G HN 0.863 nan 8.290 nan 0.000 0.515 106 H N 1.465 120.481 119.070 -0.091 0.000 2.362 106 H HA -0.199 4.357 4.556 0.000 0.000 0.294 106 H C 2.490 177.813 175.328 -0.009 0.000 1.113 106 H CA 2.280 58.294 56.048 -0.057 0.000 1.253 106 H CB -0.233 29.503 29.762 -0.045 0.000 1.363 106 H HN 0.598 nan 8.280 nan 0.000 0.494 107 G N -0.019 108.772 108.800 -0.016 0.000 2.470 107 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 107 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 107 G C 1.110 175.979 174.900 -0.051 0.000 1.121 107 G CA 0.873 45.953 45.100 -0.034 0.000 0.766 107 G HN 0.473 nan 8.290 nan 0.000 0.553 108 D N -0.370 120.004 120.400 -0.044 0.000 2.350 108 D HA 0.059 4.699 4.640 0.000 0.000 0.213 108 D C 2.116 178.449 176.300 0.056 0.000 1.031 108 D CA -0.192 53.803 54.000 -0.008 0.000 0.861 108 D CB 0.464 41.248 40.800 -0.027 0.000 0.926 108 D HN 0.192 nan 8.370 nan 0.000 0.520 109 L N 0.882 122.108 121.223 0.005 0.000 2.023 109 L HA -0.111 4.229 4.340 0.000 0.000 0.205 109 L C 2.252 179.160 176.870 0.064 0.000 1.073 109 L CA 1.683 56.569 54.840 0.077 0.000 0.745 109 L CB -0.590 41.434 42.059 -0.059 0.000 0.900 109 L HN -0.170 nan 8.230 nan 0.000 0.435 110 Q N -0.143 119.644 119.800 -0.022 0.000 2.061 110 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 110 Q C -0.575 175.450 176.000 0.041 0.000 0.984 110 Q CA 2.390 58.190 55.803 -0.005 0.000 0.846 110 Q CB -1.449 27.274 28.738 -0.025 0.000 0.902 110 Q HN 0.297 nan 8.270 nan 0.000 0.421 111 P HA -0.138 nan 4.420 nan 0.000 0.217 111 P C 0.582 177.982 177.300 0.166 0.000 1.150 111 P CA 1.219 64.368 63.100 0.082 0.000 0.832 111 P CB -0.344 31.392 31.700 0.060 0.000 0.787 112 W N 0.849 122.131 121.300 -0.029 0.000 2.379 112 W HA -0.100 4.560 4.660 -0.000 0.000 0.307 112 W C 1.824 178.339 176.519 -0.008 0.000 1.200 112 W CA 1.218 58.550 57.345 -0.022 0.000 1.297 112 W CB -1.259 28.186 29.460 -0.026 0.000 1.140 112 W HN -0.205 nan 8.180 nan 0.000 0.507 113 L N 0.554 121.763 121.223 -0.023 0.000 2.079 113 L HA -0.263 4.077 4.340 0.000 0.000 0.210 113 L C 2.141 178.979 176.870 -0.053 0.000 1.081 113 L CA 1.844 56.594 54.840 -0.151 0.000 0.752 113 L CB -1.231 40.752 42.059 -0.125 0.000 0.896 113 L HN 0.120 nan 8.230 nan 0.000 0.433 114 N N -0.396 118.309 118.700 0.008 0.000 2.188 114 N HA -0.137 4.603 4.740 0.000 0.000 0.184 114 N C 1.841 177.371 175.510 0.033 0.000 1.018 114 N CA 0.851 53.911 53.050 0.017 0.000 0.858 114 N CB 0.059 38.562 38.487 0.026 0.000 0.989 114 N HN 0.104 nan 8.380 nan 0.000 0.426 115 V N 0.339 120.298 119.914 0.074 0.000 2.591 115 V HA -0.043 4.077 4.120 0.000 0.000 0.249 115 V C 0.790 176.930 176.094 0.076 0.000 1.053 115 V CA 1.038 63.392 62.300 0.089 0.000 1.068 115 V CB -0.111 31.798 31.823 0.144 0.000 0.689 115 V HN 0.190 nan 8.190 nan 0.000 0.462 116 R N -0.173 120.359 120.500 0.053 0.000 2.734 116 R HA 0.324 4.664 4.340 0.000 0.000 0.268 116 R C -2.466 173.776 176.300 -0.096 0.000 1.785 116 R CA -1.880 54.225 56.100 0.009 0.000 1.461 116 R CB 0.990 31.346 30.300 0.094 0.000 1.308 116 R HN 0.104 nan 8.270 nan 0.000 0.586 117 P HA -0.082 nan 4.420 nan 0.000 0.222 117 P C 0.267 177.507 177.300 -0.101 0.000 1.147 117 P CA 0.922 63.971 63.100 -0.084 0.000 0.790 117 P CB 0.369 32.041 31.700 -0.047 0.000 0.780 118 E N -0.500 119.650 120.200 -0.083 0.000 2.265 118 E HA -0.094 4.256 4.350 0.000 0.000 0.196 118 E C 1.785 178.314 176.600 -0.117 0.000 0.996 118 E CA 0.690 57.044 56.400 -0.076 0.000 0.832 118 E CB -0.393 29.283 29.700 -0.040 0.000 0.756 118 E HN 0.113 nan 8.360 nan 0.000 0.491 119 V N 1.272 121.062 119.914 -0.207 0.000 2.407 119 V HA -0.269 3.851 4.120 0.000 0.000 0.248 119 V C 2.341 178.271 176.094 -0.274 0.000 1.055 119 V CA 1.750 63.851 62.300 -0.332 0.000 1.049 119 V CB -0.597 30.751 31.823 -0.792 0.000 0.662 119 V HN 0.300 nan 8.190 nan 0.000 0.455 120 A N -0.185 122.498 122.820 -0.228 0.000 1.877 120 A HA -0.239 4.081 4.320 0.000 0.000 0.216 120 A C 2.416 179.923 177.584 -0.128 0.000 1.186 120 A CA 2.584 54.523 52.037 -0.163 0.000 0.620 120 A CB -1.035 17.891 19.000 -0.124 0.000 0.822 120 A HN 0.487 nan 8.150 nan 0.000 0.443 121 T N 0.284 114.775 114.554 -0.105 0.000 2.746 121 T HA -0.042 4.308 4.350 0.000 0.000 0.267 121 T C 2.201 176.856 174.700 -0.075 0.000 1.039 121 T CA 1.690 63.741 62.100 -0.081 0.000 1.142 121 T CB -0.449 68.382 68.868 -0.062 0.000 0.866 121 T HN 0.604 nan 8.240 nan 0.000 0.444 122 A N 1.083 123.860 122.820 -0.072 0.000 1.898 122 A HA 0.061 4.381 4.320 0.000 0.000 0.216 122 A C 2.305 179.864 177.584 -0.041 0.000 1.181 122 A CA 1.078 53.091 52.037 -0.040 0.000 0.620 122 A CB -0.754 18.237 19.000 -0.015 0.000 0.819 122 A HN 0.470 nan 8.150 nan 0.000 0.442 123 L N -0.764 120.418 121.223 -0.068 0.000 2.056 123 L HA -0.152 4.188 4.340 0.000 0.000 0.207 123 L C 2.559 179.319 176.870 -0.184 0.000 1.078 123 L CA 0.935 55.725 54.840 -0.082 0.000 0.749 123 L CB -0.592 41.440 42.059 -0.046 0.000 0.901 123 L HN 0.352 nan 8.230 nan 0.000 0.433 124 L N -0.407 120.709 121.223 -0.178 0.000 2.042 124 L HA -0.239 4.101 4.340 0.000 0.000 0.210 124 L C 2.873 179.666 176.870 -0.129 0.000 1.076 124 L CA 1.253 55.987 54.840 -0.177 0.000 0.749 124 L CB -0.485 41.493 42.059 -0.136 0.000 0.893 124 L HN 0.253 nan 8.230 nan 0.000 0.432 125 R N 0.180 120.625 120.500 -0.091 0.000 2.094 125 R HA -0.239 4.101 4.340 0.000 0.000 0.239 125 R C 2.325 178.587 176.300 -0.064 0.000 1.137 125 R CA 1.810 57.871 56.100 -0.064 0.000 0.943 125 R CB -0.350 29.925 30.300 -0.042 0.000 0.850 125 R HN 0.354 nan 8.270 nan 0.000 0.433 126 A N 0.147 122.928 122.820 -0.065 0.000 1.865 126 A HA -0.130 4.190 4.320 0.000 0.000 0.217 126 A C 2.324 179.861 177.584 -0.079 0.000 1.191 126 A CA 1.846 53.849 52.037 -0.057 0.000 0.623 126 A CB -0.706 18.267 19.000 -0.045 0.000 0.826 126 A HN 0.260 nan 8.150 nan 0.000 0.444 127 V N -0.147 119.690 119.914 -0.129 0.000 2.343 127 V HA -0.233 3.887 4.120 0.000 0.000 0.247 127 V C 3.052 179.086 176.094 -0.100 0.000 1.051 127 V CA 1.913 64.129 62.300 -0.139 0.000 1.036 127 V CB -1.285 30.384 31.823 -0.257 0.000 0.654 127 V HN 0.626 nan 8.190 nan 0.000 0.451 128 A N 0.128 122.889 122.820 -0.098 0.000 1.933 128 A HA -0.278 4.042 4.320 0.000 0.000 0.218 128 A C 2.355 179.909 177.584 -0.049 0.000 1.175 128 A CA 2.185 54.180 52.037 -0.070 0.000 0.628 128 A CB -0.554 18.406 19.000 -0.066 0.000 0.814 128 A HN 0.514 nan 8.150 nan 0.000 0.444 129 R N -0.553 119.919 120.500 -0.046 0.000 2.080 129 R HA -0.108 4.232 4.340 0.000 0.000 0.236 129 R C 2.441 178.725 176.300 -0.026 0.000 1.137 129 R CA 1.801 57.883 56.100 -0.031 0.000 0.943 129 R CB -0.291 29.993 30.300 -0.026 0.000 0.846 129 R HN 0.492 nan 8.270 nan 0.000 0.431 130 R N -0.123 120.360 120.500 -0.029 0.000 2.081 130 R HA -0.130 4.210 4.340 0.000 0.000 0.235 130 R C 2.284 178.573 176.300 -0.019 0.000 1.131 130 R CA 1.403 57.490 56.100 -0.021 0.000 0.960 130 R CB -0.450 29.837 30.300 -0.022 0.000 0.856 130 R HN 0.213 nan 8.270 nan 0.000 0.436 131 L N 1.275 122.482 121.223 -0.027 0.000 2.131 131 L HA -0.178 4.163 4.340 0.000 0.000 0.210 131 L C 2.404 179.263 176.870 -0.018 0.000 1.092 131 L CA 1.669 56.495 54.840 -0.023 0.000 0.759 131 L CB -0.417 41.623 42.059 -0.033 0.000 0.903 131 L HN 0.024 nan 8.230 nan 0.000 0.435 132 R N -0.524 119.963 120.500 -0.020 0.000 2.070 132 R HA -0.148 4.192 4.340 0.000 0.000 0.233 132 R C 2.183 178.477 176.300 -0.010 0.000 1.137 132 R CA 1.478 57.568 56.100 -0.016 0.000 0.945 132 R CB -0.200 30.089 30.300 -0.018 0.000 0.845 132 R HN 0.190 nan 8.270 nan 0.000 0.430 133 K N 0.034 120.429 120.400 -0.009 0.000 2.032 133 K HA -0.111 4.209 4.320 0.000 0.000 0.209 133 K C 2.192 178.791 176.600 -0.001 0.000 1.048 133 K CA 2.064 58.348 56.287 -0.004 0.000 0.927 133 K CB -0.724 31.774 32.500 -0.003 0.000 0.712 133 K HN 0.287 nan 8.250 nan 0.000 0.441 134 T N 1.879 116.431 114.554 -0.002 0.000 2.597 134 T HA -0.174 4.176 4.350 0.000 0.000 0.267 134 T C 1.803 176.505 174.700 0.003 0.000 1.053 134 T CA 2.123 64.225 62.100 0.002 0.000 1.165 134 T CB -0.381 68.487 68.868 0.000 0.000 0.863 134 T HN 0.396 nan 8.240 nan 0.000 0.427 135 N N 0.125 118.825 118.700 -0.000 0.000 2.207 135 N HA -0.038 4.702 4.740 0.000 0.000 0.182 135 N C 1.662 177.173 175.510 0.001 0.000 1.020 135 N CA 0.963 54.014 53.050 0.001 0.000 0.858 135 N CB 0.168 38.654 38.487 -0.002 0.000 0.991 135 N HN 0.333 nan 8.380 nan 0.000 0.427 136 D N 0.403 120.802 120.400 -0.002 0.000 2.735 136 D HA 0.139 4.779 4.640 0.000 0.000 0.267 136 D C 0.904 177.203 176.300 -0.002 0.000 1.081 136 D CA 0.157 54.155 54.000 -0.003 0.000 0.980 136 D CB -0.187 40.609 40.800 -0.006 0.000 1.129 136 D HN 0.131 nan 8.370 nan 0.000 0.459 142 V N 1.185 121.131 119.914 0.053 0.000 0.690 142 V HA -0.456 3.664 4.120 0.000 0.000 0.092 142 V C 0.272 176.449 176.094 0.138 0.000 0.789 142 V CA 2.437 64.738 62.300 0.001 0.000 3.100 142 V CB -0.803 30.941 31.823 -0.131 0.000 0.195 142 V HN 0.536 nan 8.190 nan 0.000 0.099 143 F N 0.250 120.200 119.950 -0.001 0.000 2.891 143 F HA -0.140 4.388 4.527 0.000 0.000 0.272 143 F C 0.668 176.468 175.800 -0.001 0.000 1.004 143 F CA 0.854 58.853 58.000 -0.001 0.000 0.938 143 F CB -2.132 36.868 39.000 -0.000 0.000 0.939 143 F HN 0.433 nan 8.300 nan 0.000 0.833 144 S N 0.717 116.470 115.700 0.088 0.000 3.965 144 S HA 0.243 4.714 4.470 0.000 0.000 0.195 144 S C 0.777 175.408 174.600 0.052 0.000 1.449 144 S CA 0.062 58.299 58.200 0.062 0.000 0.965 144 S CB 0.033 63.249 63.200 0.026 0.000 1.459 144 S HN 0.565 nan 8.310 nan 0.000 0.476 145 D N -0.391 120.060 120.400 0.085 0.000 2.539 145 D HA 0.244 4.884 4.640 0.000 0.000 0.232 145 D C 1.189 177.525 176.300 0.060 0.000 1.256 145 D CA 0.331 54.373 54.000 0.069 0.000 0.810 145 D CB -0.187 40.665 40.800 0.088 0.000 1.090 145 D HN 0.466 nan 8.370 nan 0.000 0.519 146 G N 0.643 109.476 108.800 0.055 0.000 2.317 146 G HA2 -0.320 3.640 3.960 0.000 0.000 0.227 146 G HA3 -0.320 3.640 3.960 0.000 0.000 0.227 146 G C 0.716 175.634 174.900 0.031 0.000 1.042 146 G CA 0.256 45.378 45.100 0.037 0.000 0.623 146 G HN 0.697 nan 8.290 nan 0.000 0.509 147 S N 0.000 115.722 115.700 0.037 0.000 2.498 147 S HA 0.000 4.470 4.470 0.000 0.000 0.327 147 S CA 0.000 58.212 58.200 0.020 0.000 1.107 147 S CB 0.000 63.210 63.200 0.017 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517