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 2aaj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALLKFDLFYG RTDAQIKSLL DAAHGAMVDA FGVPANDRYQ TVSQHRPGEM DATA SEQUENCE VLEDTGLGYG RSSAVVLLTV ISRPRSESQK VCFYKLLTGA LERDCGISPD DATA SEQUENCE DVIVALVENS DADWSFGRGR AEFLTGDLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.769 177.584 0.308 0.000 1.274 1 A CA 0.000 52.077 52.037 0.067 0.000 0.836 1 A CB 0.000 19.087 19.000 0.145 0.000 0.831 2 L N 1.965 123.441 121.223 0.422 0.000 2.319 2 L HA 0.582 4.922 4.340 0.000 0.000 0.281 2 L C -1.294 175.726 176.870 0.250 0.000 1.005 2 L CA -0.743 54.331 54.840 0.390 0.000 0.828 2 L CB 1.100 43.394 42.059 0.393 0.000 1.227 2 L HN 0.673 nan 8.230 nan 0.000 0.415 3 L N 5.153 126.513 121.223 0.228 0.000 2.280 3 L HA 0.446 4.786 4.340 0.000 0.000 0.287 3 L C -0.461 176.449 176.870 0.066 0.000 1.023 3 L CA -0.681 54.207 54.840 0.081 0.000 0.819 3 L CB 1.453 43.580 42.059 0.114 0.000 1.212 3 L HN 0.563 nan 8.230 nan 0.000 0.420 4 K N 4.254 124.620 120.400 -0.057 0.000 2.293 4 K HA 0.511 4.831 4.320 0.000 0.000 0.267 4 K C -1.102 175.425 176.600 -0.122 0.000 1.010 4 K CA -0.347 55.952 56.287 0.019 0.000 0.875 4 K CB 1.265 33.789 32.500 0.040 0.000 1.106 4 K HN 0.192 nan 8.250 nan 0.000 0.450 5 F N 1.934 121.921 119.950 0.062 0.000 2.410 5 F HA 0.221 4.748 4.527 0.000 0.000 0.349 5 F C 0.486 176.302 175.800 0.026 0.000 1.117 5 F CA -0.523 57.502 58.000 0.041 0.000 1.104 5 F CB 1.069 40.090 39.000 0.034 0.000 1.122 5 F HN 0.357 nan 8.300 nan 0.000 0.483 6 D N 5.402 125.890 120.400 0.146 0.000 2.308 6 D HA 0.550 5.190 4.640 0.000 0.000 0.242 6 D C -0.620 175.694 176.300 0.024 0.000 1.059 6 D CA -0.201 53.865 54.000 0.110 0.000 0.830 6 D CB 2.314 43.118 40.800 0.006 0.000 1.161 6 D HN 0.518 nan 8.370 nan 0.000 0.494 7 L N -1.305 119.934 121.223 0.028 0.000 2.409 7 L HA 0.647 4.987 4.340 0.000 0.000 0.255 7 L C -1.452 175.373 176.870 -0.075 0.000 1.027 7 L CA -0.942 53.870 54.840 -0.046 0.000 0.834 7 L CB 1.677 43.755 42.059 0.033 0.000 1.426 7 L HN 0.002 nan 8.230 nan 0.000 0.411 8 F N 0.420 120.402 119.950 0.053 0.000 2.377 8 F HA 0.504 5.031 4.527 0.000 0.000 0.328 8 F C 0.095 175.910 175.800 0.026 0.000 1.094 8 F CA -0.091 57.941 58.000 0.053 0.000 1.093 8 F CB 0.689 39.738 39.000 0.081 0.000 1.214 8 F HN 0.307 nan 8.300 nan 0.000 0.518 9 Y N 0.669 121.149 120.300 0.299 0.000 2.597 9 Y HA 0.351 4.901 4.550 0.000 0.000 0.336 9 Y C 1.189 177.163 175.900 0.124 0.000 1.216 9 Y CA 1.224 59.416 58.100 0.153 0.000 1.463 9 Y CB 0.345 38.871 38.460 0.109 0.000 1.303 9 Y HN 0.701 nan 8.280 nan 0.000 0.576 10 G N 1.813 110.773 108.800 0.267 0.000 3.685 10 G HA2 -0.095 3.865 3.960 0.000 0.000 0.215 10 G HA3 -0.095 3.865 3.960 0.000 0.000 0.215 10 G C 0.034 175.001 174.900 0.112 0.000 0.987 10 G CA -0.803 44.392 45.100 0.159 0.000 0.884 10 G HN 0.450 nan 8.290 nan 0.000 0.406 11 R N 1.908 122.472 120.500 0.106 0.000 2.594 11 R HA 0.498 4.838 4.340 0.000 0.000 0.272 11 R C 0.991 177.328 176.300 0.061 0.000 1.074 11 R CA 0.594 56.733 56.100 0.066 0.000 1.105 11 R CB 0.589 30.916 30.300 0.045 0.000 1.008 11 R HN 0.403 nan 8.270 nan 0.000 0.472 12 T N -1.764 112.813 114.554 0.038 0.000 2.754 12 T HA 0.059 4.409 4.350 0.000 0.000 0.286 12 T C 0.625 175.337 174.700 0.019 0.000 0.997 12 T CA -0.817 61.301 62.100 0.030 0.000 0.982 12 T CB 0.741 69.620 68.868 0.018 0.000 1.027 12 T HN 0.387 nan 8.240 nan 0.000 0.529 13 D N 0.431 120.839 120.400 0.014 0.000 2.178 13 D HA 0.053 4.693 4.640 0.000 0.000 0.202 13 D C 2.295 178.587 176.300 -0.013 0.000 0.974 13 D CA 1.395 55.395 54.000 -0.000 0.000 0.841 13 D CB -0.668 40.132 40.800 0.001 0.000 0.953 13 D HN 0.711 nan 8.370 nan 0.000 0.478 14 A N 0.581 123.396 122.820 -0.008 0.000 1.902 14 A HA -0.248 4.072 4.320 0.000 0.000 0.217 14 A C 2.075 179.647 177.584 -0.019 0.000 1.181 14 A CA 1.464 53.493 52.037 -0.013 0.000 0.623 14 A CB -0.617 18.378 19.000 -0.007 0.000 0.818 14 A HN 0.223 nan 8.150 nan 0.000 0.443 15 Q N -0.485 119.308 119.800 -0.011 0.000 2.096 15 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 15 Q C 2.021 178.000 176.000 -0.036 0.000 0.982 15 Q CA 1.590 57.385 55.803 -0.014 0.000 0.850 15 Q CB -0.381 28.358 28.738 0.001 0.000 0.901 15 Q HN 0.752 nan 8.270 nan 0.000 0.422 16 I N 0.769 121.313 120.570 -0.043 0.000 2.226 16 I HA -0.305 3.865 4.170 0.000 0.000 0.245 16 I C 2.529 178.575 176.117 -0.118 0.000 1.100 16 I CA 1.209 62.457 61.300 -0.086 0.000 1.374 16 I CB -0.296 37.661 38.000 -0.072 0.000 1.057 16 I HN 0.177 nan 8.210 nan 0.000 0.413 17 K N 0.756 121.107 120.400 -0.082 0.000 2.057 17 K HA -0.154 4.166 4.320 0.000 0.000 0.206 17 K C 2.309 178.865 176.600 -0.073 0.000 1.050 17 K CA 1.625 57.865 56.287 -0.080 0.000 0.935 17 K CB 0.029 32.498 32.500 -0.051 0.000 0.715 17 K HN 0.121 nan 8.250 nan 0.000 0.439 18 S N 1.589 117.257 115.700 -0.054 0.000 2.359 18 S HA -0.162 4.308 4.470 0.000 0.000 0.224 18 S C 1.773 176.345 174.600 -0.047 0.000 1.035 18 S CA 1.271 59.449 58.200 -0.038 0.000 1.018 18 S CB -0.335 62.850 63.200 -0.025 0.000 0.876 18 S HN 0.357 nan 8.310 nan 0.000 0.448 19 L N 1.357 122.534 121.223 -0.076 0.000 2.013 19 L HA -0.162 4.178 4.340 0.000 0.000 0.212 19 L C 2.087 178.861 176.870 -0.159 0.000 1.073 19 L CA 1.626 56.404 54.840 -0.103 0.000 0.753 19 L CB -0.416 41.554 42.059 -0.149 0.000 0.890 19 L HN 0.356 nan 8.230 nan 0.000 0.432 20 L N -0.590 120.484 121.223 -0.248 0.000 2.046 20 L HA -0.239 4.101 4.340 0.000 0.000 0.208 20 L C 2.302 179.152 176.870 -0.035 0.000 1.077 20 L CA 1.288 55.971 54.840 -0.261 0.000 0.747 20 L CB -0.806 41.087 42.059 -0.276 0.000 0.896 20 L HN 0.323 nan 8.230 nan 0.000 0.432 21 D N 0.420 120.812 120.400 -0.015 0.000 2.084 21 D HA -0.142 4.498 4.640 0.000 0.000 0.196 21 D C 2.265 178.616 176.300 0.085 0.000 0.985 21 D CA 1.530 55.563 54.000 0.055 0.000 0.826 21 D CB -0.146 40.666 40.800 0.021 0.000 0.978 21 D HN 0.260 nan 8.370 nan 0.000 0.456 22 A N 1.221 124.069 122.820 0.046 0.000 1.892 22 A HA -0.167 4.153 4.320 0.000 0.000 0.218 22 A C 2.328 179.965 177.584 0.090 0.000 1.188 22 A CA 2.835 54.900 52.037 0.047 0.000 0.631 22 A CB -0.909 18.106 19.000 0.025 0.000 0.822 22 A HN 0.262 nan 8.150 nan 0.000 0.447 23 A N -1.503 121.408 122.820 0.151 0.000 1.898 23 A HA -0.128 4.192 4.320 0.000 0.000 0.216 23 A C 2.025 179.786 177.584 0.296 0.000 1.181 23 A CA 2.064 54.259 52.037 0.265 0.000 0.620 23 A CB -0.869 18.411 19.000 0.467 0.000 0.819 23 A HN 0.727 nan 8.150 nan 0.000 0.442 24 H N 0.064 119.222 119.070 0.147 0.000 2.289 24 H HA -0.107 4.449 4.556 0.000 0.000 0.296 24 H C 2.231 177.595 175.328 0.061 0.000 1.091 24 H CA 1.925 58.031 56.048 0.097 0.000 1.274 24 H CB -0.811 28.980 29.762 0.049 0.000 1.364 24 H HN 0.330 nan 8.280 nan 0.000 0.490 25 G N -0.200 108.579 108.800 -0.036 0.000 2.476 25 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 25 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 25 G C 1.943 176.795 174.900 -0.081 0.000 1.164 25 G CA 1.505 46.545 45.100 -0.100 0.000 0.768 25 G HN 0.648 nan 8.290 nan 0.000 0.560 26 A N -0.086 122.737 122.820 0.004 0.000 1.930 26 A HA 0.110 4.430 4.320 0.000 0.000 0.217 26 A C 2.317 179.947 177.584 0.077 0.000 1.175 26 A CA 1.874 53.930 52.037 0.033 0.000 0.627 26 A CB -0.337 18.672 19.000 0.016 0.000 0.815 26 A HN 0.357 nan 8.150 nan 0.000 0.443 27 M N -0.111 119.527 119.600 0.063 0.000 2.077 27 M HA -0.090 4.390 4.480 0.000 0.000 0.261 27 M C 2.127 178.236 176.300 -0.319 0.000 1.070 27 M CA 1.683 56.800 55.300 -0.306 0.000 1.125 27 M CB -0.722 31.761 32.600 -0.194 0.000 1.339 27 M HN 0.238 nan 8.290 nan 0.000 0.409 28 V N 1.372 121.131 119.914 -0.259 0.000 2.252 28 V HA -0.333 3.787 4.120 0.000 0.000 0.249 28 V C 2.013 178.036 176.094 -0.118 0.000 1.056 28 V CA 2.292 64.466 62.300 -0.210 0.000 1.022 28 V CB -0.981 30.651 31.823 -0.319 0.000 0.641 28 V HN 0.415 nan 8.190 nan 0.000 0.445 29 D N 0.104 120.438 120.400 -0.111 0.000 2.117 29 D HA -0.096 4.544 4.640 0.000 0.000 0.198 29 D C 2.200 178.475 176.300 -0.042 0.000 0.982 29 D CA 1.667 55.630 54.000 -0.062 0.000 0.828 29 D CB -0.383 40.386 40.800 -0.051 0.000 0.967 29 D HN 0.453 nan 8.370 nan 0.000 0.464 30 A N -0.005 122.758 122.820 -0.096 0.000 1.969 30 A HA -0.109 4.212 4.320 0.000 0.000 0.218 30 A C 1.482 179.158 177.584 0.154 0.000 1.169 30 A CA 0.971 52.971 52.037 -0.062 0.000 0.635 30 A CB -0.399 18.494 19.000 -0.179 0.000 0.810 30 A HN 0.142 nan 8.150 nan 0.000 0.445 31 F N -1.063 118.844 119.950 -0.071 0.000 2.704 31 F HA 0.351 4.878 4.527 0.000 0.000 0.304 31 F C 1.704 177.456 175.800 -0.079 0.000 1.094 31 F CA -0.541 57.399 58.000 -0.100 0.000 1.275 31 F CB -0.711 38.195 39.000 -0.156 0.000 1.073 31 F HN 0.300 nan 8.300 nan 0.000 0.586 32 G N 2.081 110.945 108.800 0.107 0.000 2.338 32 G HA2 -0.141 3.819 3.960 0.000 0.000 0.296 32 G HA3 -0.141 3.819 3.960 0.000 0.000 0.296 32 G C 0.026 174.945 174.900 0.032 0.000 1.040 32 G CA 0.385 45.511 45.100 0.043 0.000 1.004 32 G HN 0.471 nan 8.290 nan 0.000 0.509 33 V N -2.836 117.097 119.914 0.032 0.000 2.975 33 V HA 0.939 5.059 4.120 0.000 0.000 0.318 33 V C -1.596 174.496 176.094 -0.003 0.000 1.077 33 V CA -2.733 59.579 62.300 0.020 0.000 1.000 33 V CB 1.644 33.494 31.823 0.045 0.000 1.066 33 V HN 0.123 nan 8.190 nan 0.000 0.452 34 P HA 0.293 nan 4.420 nan 0.000 0.269 34 P C 0.667 177.971 177.300 0.007 0.000 1.209 34 P CA 0.231 63.326 63.100 -0.009 0.000 0.776 34 P CB 0.934 32.623 31.700 -0.018 0.000 0.876 35 A N 3.067 125.891 122.820 0.007 0.000 2.076 35 A HA -0.208 4.112 4.320 0.000 0.000 0.220 35 A C 1.390 179.080 177.584 0.178 0.000 1.160 35 A CA 1.752 53.824 52.037 0.059 0.000 0.653 35 A CB -1.152 17.868 19.000 0.033 0.000 0.801 35 A HN 0.719 nan 8.150 nan 0.000 0.455 36 N N -0.584 118.147 118.700 0.052 0.000 2.268 36 N HA 0.036 4.776 4.740 0.000 0.000 0.204 36 N C -0.260 175.197 175.510 -0.088 0.000 1.124 36 N CA 0.374 53.409 53.050 -0.024 0.000 0.838 36 N CB -0.283 38.171 38.487 -0.055 0.000 0.994 36 N HN 0.219 nan 8.380 nan 0.000 0.489 37 D N 0.996 121.397 120.400 0.002 0.000 2.713 37 D HA 0.080 4.720 4.640 0.000 0.000 0.229 37 D C -0.742 175.604 176.300 0.077 0.000 1.136 37 D CA -0.192 53.830 54.000 0.036 0.000 1.010 37 D CB -0.226 40.605 40.800 0.052 0.000 1.084 37 D HN 0.217 nan 8.370 nan 0.000 0.495 38 R N 2.674 122.973 120.500 -0.334 0.000 2.371 38 R HA 0.326 4.666 4.340 0.000 0.000 0.312 38 R C -1.531 174.351 176.300 -0.696 0.000 0.980 38 R CA -0.653 55.183 56.100 -0.440 0.000 0.867 38 R CB 0.348 30.243 30.300 -0.674 0.000 1.163 38 R HN 0.111 nan 8.270 nan 0.000 0.492 39 Y N 2.785 123.116 120.300 0.050 0.000 2.333 39 Y HA 0.329 4.879 4.550 0.000 0.000 0.324 39 Y C -0.540 175.455 175.900 0.158 0.000 1.033 39 Y CA -0.669 57.505 58.100 0.125 0.000 1.224 39 Y CB 2.145 40.739 38.460 0.224 0.000 1.120 39 Y HN 0.397 nan 8.280 nan 0.000 0.457 40 Q N 1.726 121.659 119.800 0.223 0.000 2.345 40 Q HA 0.688 5.028 4.340 0.000 0.000 0.275 40 Q C -0.874 175.256 176.000 0.216 0.000 1.063 40 Q CA -1.081 54.878 55.803 0.259 0.000 0.819 40 Q CB 3.271 32.144 28.738 0.225 0.000 1.356 40 Q HN 0.682 nan 8.270 nan 0.000 0.418 41 T N -2.114 112.604 114.554 0.273 0.000 2.906 41 T HA 0.814 5.164 4.350 0.000 0.000 0.295 41 T C -0.777 174.069 174.700 0.244 0.000 1.075 41 T CA -0.700 61.517 62.100 0.196 0.000 1.005 41 T CB 1.543 70.501 68.868 0.150 0.000 1.136 41 T HN 0.280 nan 8.240 nan 0.000 0.498 42 V N 1.739 121.730 119.914 0.129 0.000 2.623 42 V HA 0.631 4.751 4.120 0.000 0.000 0.304 42 V C -0.539 175.569 176.094 0.022 0.000 1.054 42 V CA -0.839 61.522 62.300 0.101 0.000 0.882 42 V CB 2.116 33.939 31.823 0.001 0.000 1.002 42 V HN 1.130 nan 8.190 nan 0.000 0.424 43 S N 4.288 119.991 115.700 0.004 0.000 2.473 43 S HA 0.571 5.041 4.470 0.000 0.000 0.307 43 S C -0.718 173.716 174.600 -0.276 0.000 1.094 43 S CA -0.825 57.286 58.200 -0.149 0.000 1.070 43 S CB 1.589 64.704 63.200 -0.142 0.000 1.019 43 S HN 0.731 nan 8.310 nan 0.000 0.480 44 Q N 1.964 121.476 119.800 -0.480 0.000 2.241 44 Q HA 0.434 4.774 4.340 0.000 0.000 0.254 44 Q C -1.061 174.374 176.000 -0.941 0.000 0.917 44 Q CA -0.470 54.909 55.803 -0.707 0.000 0.919 44 Q CB 1.125 29.255 28.738 -1.014 0.000 1.237 44 Q HN 0.667 nan 8.270 nan 0.000 0.434 45 H N 0.194 119.028 119.070 -0.394 0.000 2.621 45 H HA 0.409 4.965 4.556 0.000 0.000 0.360 45 H C -0.483 175.034 175.328 0.315 0.000 1.163 45 H CA -0.756 55.263 56.048 -0.048 0.000 1.194 45 H CB 1.365 31.094 29.762 -0.056 0.000 1.649 45 H HN 0.359 nan 8.280 nan 0.000 0.532 46 R N 2.010 122.829 120.500 0.531 0.000 2.583 46 R HA 0.127 4.467 4.340 0.000 0.000 0.268 46 R C -1.566 174.978 176.300 0.407 0.000 1.101 46 R CA -1.543 54.840 56.100 0.471 0.000 1.180 46 R CB 0.017 30.503 30.300 0.309 0.000 1.128 46 R HN 0.480 nan 8.270 nan 0.000 0.568 47 P HA -0.170 nan 4.420 nan 0.000 0.216 47 P C 1.165 178.554 177.300 0.149 0.000 1.150 47 P CA 1.525 64.614 63.100 -0.017 0.000 0.843 47 P CB -0.035 31.577 31.700 -0.146 0.000 0.787 48 G N 0.271 109.156 108.800 0.142 0.000 2.547 48 G HA2 -0.294 3.666 3.960 0.000 0.000 0.221 48 G HA3 -0.294 3.666 3.960 0.000 0.000 0.221 48 G C 1.140 176.148 174.900 0.181 0.000 1.140 48 G CA 0.979 46.163 45.100 0.140 0.000 0.760 48 G HN 0.371 nan 8.290 nan 0.000 0.583 49 E N -0.613 119.746 120.200 0.265 0.000 2.476 49 E HA 0.331 4.681 4.350 0.000 0.000 0.196 49 E C 0.195 176.810 176.600 0.024 0.000 1.029 49 E CA -0.109 56.410 56.400 0.198 0.000 0.896 49 E CB 0.411 30.296 29.700 0.308 0.000 1.012 49 E HN 0.354 nan 8.360 nan 0.000 0.475 50 M N 1.112 120.755 119.600 0.072 0.000 2.433 50 M HA 0.382 4.862 4.480 0.000 0.000 0.290 50 M C -1.288 175.069 176.300 0.095 0.000 1.173 50 M CA -0.843 54.386 55.300 -0.120 0.000 0.905 50 M CB 3.075 35.363 32.600 -0.520 0.000 1.692 50 M HN -0.273 nan 8.290 nan 0.000 0.462 51 V N 4.390 124.320 119.914 0.027 0.000 2.443 51 V HA 0.578 4.698 4.120 0.000 0.000 0.293 51 V C -0.906 175.206 176.094 0.030 0.000 1.021 51 V CA -0.503 61.840 62.300 0.071 0.000 0.848 51 V CB 2.007 33.861 31.823 0.051 0.000 0.998 51 V HN 0.716 nan 8.190 nan 0.000 0.424 52 L N 4.967 126.226 121.223 0.059 0.000 2.415 52 L HA 0.570 4.910 4.340 0.000 0.000 0.268 52 L C 0.264 177.168 176.870 0.057 0.000 0.984 52 L CA -0.221 54.640 54.840 0.034 0.000 0.853 52 L CB 1.836 43.902 42.059 0.012 0.000 1.215 52 L HN 0.606 nan 8.230 nan 0.000 0.419 53 E N 1.471 121.696 120.200 0.042 0.000 3.751 53 E HA 0.212 4.562 4.350 0.000 0.000 0.281 53 E C -0.347 176.284 176.600 0.052 0.000 1.086 53 E CA -0.331 56.095 56.400 0.042 0.000 1.579 53 E CB 0.756 30.470 29.700 0.024 0.000 1.666 53 E HN 0.677 nan 8.360 nan 0.000 0.655 54 D N -1.730 118.685 120.400 0.026 0.000 2.562 54 D HA 0.026 4.666 4.640 0.000 0.000 0.246 54 D C -0.515 175.750 176.300 -0.058 0.000 1.347 54 D CA -0.020 53.992 54.000 0.019 0.000 0.800 54 D CB -0.067 40.728 40.800 -0.008 0.000 1.111 54 D HN 0.347 nan 8.370 nan 0.000 0.508 55 T N 0.527 115.059 114.554 -0.038 0.000 3.897 55 T HA -0.079 4.271 4.350 0.000 0.000 0.353 55 T C 1.360 176.008 174.700 -0.087 0.000 0.758 55 T CA 1.388 63.459 62.100 -0.049 0.000 1.883 55 T CB -2.015 66.833 68.868 -0.033 0.000 1.849 55 T HN 1.235 nan 8.240 nan 0.000 0.791 56 G N -0.777 107.962 108.800 -0.101 0.000 2.155 56 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 56 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 56 G C 0.565 175.359 174.900 -0.177 0.000 0.983 56 G CA 0.229 45.262 45.100 -0.111 0.000 0.676 56 G HN 0.583 nan 8.290 nan 0.000 0.528 57 L N 0.544 121.583 121.223 -0.306 0.000 2.554 57 L HA 0.384 4.724 4.340 0.000 0.000 0.226 57 L C 2.237 178.755 176.870 -0.588 0.000 1.137 57 L CA 1.695 56.229 54.840 -0.510 0.000 0.863 57 L CB -1.039 40.522 42.059 -0.831 0.000 0.985 57 L HN 1.431 nan 8.230 nan 0.000 0.451 58 G N -1.120 107.448 108.800 -0.386 0.000 2.198 58 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 58 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 58 G C -0.286 174.562 174.900 -0.087 0.000 1.042 58 G CA -0.041 44.942 45.100 -0.195 0.000 0.791 58 G HN 0.231 nan 8.290 nan 0.000 0.502 59 Y N -0.568 119.731 120.300 -0.002 0.000 2.313 59 Y HA 0.521 5.071 4.550 0.000 0.000 0.332 59 Y C 1.457 177.360 175.900 0.006 0.000 1.071 59 Y CA -0.900 57.200 58.100 0.000 0.000 1.169 59 Y CB 1.574 40.032 38.460 -0.004 0.000 1.192 59 Y HN 0.986 nan 8.280 nan 0.000 0.487 60 G N 2.056 110.944 108.800 0.146 0.000 2.184 60 G HA2 -0.192 3.768 3.960 0.000 0.000 0.206 60 G HA3 -0.192 3.768 3.960 0.000 0.000 0.206 60 G C -0.052 174.904 174.900 0.092 0.000 0.995 60 G CA -0.781 44.395 45.100 0.126 0.000 0.651 60 G HN 0.523 nan 8.290 nan 0.000 0.511 61 R N 1.128 121.686 120.500 0.096 0.000 2.308 61 R HA 0.625 4.965 4.340 0.000 0.000 0.305 61 R C 0.462 176.809 176.300 0.079 0.000 1.053 61 R CA 0.390 56.544 56.100 0.090 0.000 0.957 61 R CB 1.503 31.867 30.300 0.108 0.000 1.022 61 R HN 0.552 nan 8.270 nan 0.000 0.461 62 S N 0.123 115.873 115.700 0.083 0.000 2.798 62 S HA 0.157 4.627 4.470 0.000 0.000 0.312 62 S C 1.073 175.743 174.600 0.116 0.000 1.122 62 S CA -0.329 57.914 58.200 0.072 0.000 0.949 62 S CB 1.504 64.736 63.200 0.054 0.000 1.235 62 S HN 0.611 nan 8.310 nan 0.000 0.552 63 S N -0.286 115.461 115.700 0.079 0.000 2.555 63 S HA 0.105 4.575 4.470 0.000 0.000 0.230 63 S C 1.569 176.321 174.600 0.253 0.000 0.978 63 S CA 0.400 58.672 58.200 0.120 0.000 0.934 63 S CB -0.885 62.280 63.200 -0.059 0.000 0.766 63 S HN 1.147 nan 8.310 nan 0.000 0.533 64 A N 1.010 123.926 122.820 0.160 0.000 2.235 64 A HA 0.371 4.691 4.320 0.000 0.000 0.208 64 A C 0.931 178.594 177.584 0.131 0.000 1.172 64 A CA 0.001 52.119 52.037 0.135 0.000 0.786 64 A CB -0.677 18.372 19.000 0.082 0.000 0.804 64 A HN 0.503 nan 8.150 nan 0.000 0.479 65 V N 1.045 121.058 119.914 0.164 0.000 2.681 65 V HA 0.089 4.209 4.120 0.000 0.000 0.306 65 V C -0.229 175.894 176.094 0.049 0.000 1.077 65 V CA 0.769 63.130 62.300 0.102 0.000 1.224 65 V CB 0.799 32.694 31.823 0.121 0.000 0.879 65 V HN 0.192 nan 8.190 nan 0.000 0.494 66 V N 8.114 128.049 119.914 0.034 0.000 2.378 66 V HA 0.391 4.511 4.120 0.000 0.000 0.288 66 V C -0.230 175.872 176.094 0.014 0.000 1.016 66 V CA -0.646 61.687 62.300 0.055 0.000 0.840 66 V CB 1.417 33.312 31.823 0.120 0.000 0.994 66 V HN 0.791 nan 8.190 nan 0.000 0.431 67 L N 6.689 127.901 121.223 -0.019 0.000 2.282 67 L HA 0.728 5.068 4.340 0.000 0.000 0.288 67 L C -0.901 175.928 176.870 -0.068 0.000 1.033 67 L CA -0.156 54.651 54.840 -0.054 0.000 0.807 67 L CB 1.363 43.364 42.059 -0.096 0.000 1.209 67 L HN 0.613 nan 8.230 nan 0.000 0.423 68 L N 4.859 126.019 121.223 -0.105 0.000 2.333 68 L HA 0.664 5.004 4.340 0.000 0.000 0.280 68 L C -0.571 176.229 176.870 -0.117 0.000 1.004 68 L CA 0.214 54.920 54.840 -0.223 0.000 0.820 68 L CB 1.887 43.801 42.059 -0.242 0.000 1.247 68 L HN 0.724 nan 8.230 nan 0.000 0.416 69 T N 4.539 119.018 114.554 -0.125 0.000 2.794 69 T HA 0.655 5.005 4.350 0.000 0.000 0.280 69 T C -0.679 174.020 174.700 -0.002 0.000 0.987 69 T CA -0.399 61.682 62.100 -0.031 0.000 0.993 69 T CB 1.433 70.291 68.868 -0.017 0.000 0.939 69 T HN 0.358 nan 8.240 nan 0.000 0.449 70 V N 4.810 124.763 119.914 0.066 0.000 2.448 70 V HA 0.494 4.614 4.120 0.000 0.000 0.295 70 V C -0.244 175.926 176.094 0.126 0.000 1.025 70 V CA -0.847 61.516 62.300 0.105 0.000 0.859 70 V CB 1.465 33.375 31.823 0.146 0.000 0.988 70 V HN 0.802 nan 8.190 nan 0.000 0.431 71 I N 3.812 124.486 120.570 0.173 0.000 2.336 71 I HA 0.616 4.786 4.170 0.000 0.000 0.292 71 I C 0.142 176.488 176.117 0.383 0.000 0.991 71 I CA 0.183 61.610 61.300 0.213 0.000 1.227 71 I CB 1.746 39.825 38.000 0.131 0.000 1.366 71 I HN 0.642 nan 8.210 nan 0.000 0.466 72 S N 5.622 121.512 115.700 0.316 0.000 2.541 72 S HA 0.528 4.998 4.470 0.000 0.000 0.271 72 S C -0.458 174.258 174.600 0.194 0.000 1.133 72 S CA -0.789 57.548 58.200 0.228 0.000 0.876 72 S CB 1.508 64.712 63.200 0.005 0.000 1.105 72 S HN 0.604 nan 8.310 nan 0.000 0.470 73 R N 1.794 122.344 120.500 0.083 0.000 2.861 73 R HA 0.280 4.620 4.340 0.000 0.000 0.268 73 R C -2.344 173.867 176.300 -0.148 0.000 1.027 73 R CA -0.999 55.073 56.100 -0.046 0.000 1.163 73 R CB 0.004 30.116 30.300 -0.313 0.000 1.060 73 R HN 0.402 nan 8.270 nan 0.000 0.483 74 P HA 0.072 nan 4.420 nan 0.000 0.269 74 P C -1.085 176.069 177.300 -0.244 0.000 1.209 74 P CA 0.387 63.392 63.100 -0.159 0.000 0.776 74 P CB 0.730 32.362 31.700 -0.114 0.000 0.876 75 R N 0.667 121.013 120.500 -0.257 0.000 2.725 75 R HA 0.403 4.743 4.340 0.000 0.000 0.277 75 R C -0.164 176.032 176.300 -0.174 0.000 0.987 75 R CA -0.793 55.116 56.100 -0.318 0.000 0.901 75 R CB 1.588 31.529 30.300 -0.599 0.000 1.207 75 R HN 0.573 nan 8.270 nan 0.000 0.463 76 S N -0.327 115.298 115.700 -0.125 0.000 2.579 76 S HA -0.032 4.438 4.470 0.000 0.000 0.275 76 S C 1.130 175.711 174.600 -0.032 0.000 1.345 76 S CA -0.180 57.984 58.200 -0.060 0.000 1.031 76 S CB 1.195 64.372 63.200 -0.039 0.000 0.892 76 S HN 0.749 nan 8.310 nan 0.000 0.529 77 E N 1.686 121.883 120.200 -0.006 0.000 2.160 77 E HA -0.164 4.186 4.350 0.000 0.000 0.195 77 E C 1.717 178.335 176.600 0.029 0.000 0.991 77 E CA 1.410 57.823 56.400 0.022 0.000 0.810 77 E CB -0.389 29.330 29.700 0.031 0.000 0.742 77 E HN 0.717 nan 8.360 nan 0.000 0.466 78 S N 0.490 116.203 115.700 0.021 0.000 2.368 78 S HA -0.193 4.277 4.470 0.000 0.000 0.225 78 S C 1.885 176.510 174.600 0.042 0.000 1.030 78 S CA 1.358 59.575 58.200 0.028 0.000 0.999 78 S CB -0.178 63.034 63.200 0.021 0.000 0.844 78 S HN 0.378 nan 8.310 nan 0.000 0.459 79 Q N 0.471 120.303 119.800 0.054 0.000 2.119 79 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 79 Q C 2.169 178.306 176.000 0.228 0.000 0.972 79 Q CA 1.119 57.009 55.803 0.145 0.000 0.847 79 Q CB -0.095 28.711 28.738 0.114 0.000 0.903 79 Q HN 0.459 nan 8.270 nan 0.000 0.433 80 K N -0.104 120.357 120.400 0.102 0.000 2.001 80 K HA -0.099 4.221 4.320 0.000 0.000 0.208 80 K C 2.127 178.470 176.600 -0.429 0.000 1.048 80 K CA 1.199 57.443 56.287 -0.072 0.000 0.932 80 K CB -0.186 32.288 32.500 -0.044 0.000 0.715 80 K HN -0.027 nan 8.250 nan 0.000 0.437 81 V N 1.520 121.352 119.914 -0.137 0.000 2.250 81 V HA -0.410 3.710 4.120 0.000 0.000 0.250 81 V C 2.517 178.582 176.094 -0.047 0.000 1.060 81 V CA 2.008 64.297 62.300 -0.018 0.000 1.030 81 V CB -0.553 31.308 31.823 0.064 0.000 0.643 81 V HN 0.574 nan 8.190 nan 0.000 0.445 82 C N -0.542 118.744 119.300 -0.024 0.000 2.413 82 C HA -0.230 4.230 4.460 0.000 0.000 0.276 82 C C 2.572 177.532 174.990 -0.050 0.000 1.236 82 C CA 1.359 60.371 59.018 -0.011 0.000 1.735 82 C CB -1.236 26.520 27.740 0.027 0.000 2.031 82 C HN 0.654 nan 8.230 nan 0.000 0.474 83 F N 0.951 120.745 119.950 -0.260 0.000 2.065 83 F HA -0.162 4.365 4.527 0.000 0.000 0.298 83 F C 1.994 177.671 175.800 -0.206 0.000 1.112 83 F CA 2.205 59.986 58.000 -0.365 0.000 1.212 83 F CB -1.168 37.492 39.000 -0.566 0.000 0.975 83 F HN 0.369 nan 8.300 nan 0.000 0.476 84 Y N 0.663 120.790 120.300 -0.289 0.000 2.181 84 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 84 Y C 2.438 178.159 175.900 -0.298 0.000 1.146 84 Y CA 1.321 59.194 58.100 -0.378 0.000 1.164 84 Y CB -1.244 37.131 38.460 -0.142 0.000 0.982 84 Y HN 0.013 nan 8.280 nan 0.000 0.515 85 K N -0.537 119.839 120.400 -0.040 0.000 2.103 85 K HA -0.077 4.243 4.320 0.000 0.000 0.204 85 K C 2.050 178.592 176.600 -0.097 0.000 1.052 85 K CA 0.601 56.858 56.287 -0.050 0.000 0.945 85 K CB -0.681 31.809 32.500 -0.017 0.000 0.722 85 K HN 0.244 nan 8.250 nan 0.000 0.443 86 L N 1.186 122.332 121.223 -0.129 0.000 2.083 86 L HA -0.134 4.206 4.340 0.000 0.000 0.209 86 L C 2.294 179.066 176.870 -0.164 0.000 1.083 86 L CA 1.128 55.897 54.840 -0.119 0.000 0.752 86 L CB -0.965 41.038 42.059 -0.092 0.000 0.899 86 L HN 0.089 nan 8.230 nan 0.000 0.433 87 L N -0.760 120.271 121.223 -0.319 0.000 1.988 87 L HA -0.185 4.155 4.340 0.000 0.000 0.207 87 L C 2.587 179.355 176.870 -0.169 0.000 1.071 87 L CA 2.507 57.149 54.840 -0.330 0.000 0.744 87 L CB -1.148 40.485 42.059 -0.710 0.000 0.893 87 L HN 0.483 nan 8.230 nan 0.000 0.433 88 T N -3.103 111.357 114.554 -0.157 0.000 2.833 88 T HA -0.077 4.273 4.350 0.000 0.000 0.269 88 T C 1.967 176.624 174.700 -0.071 0.000 1.054 88 T CA 0.885 62.925 62.100 -0.100 0.000 1.135 88 T CB -1.602 67.204 68.868 -0.103 0.000 0.869 88 T HN 0.449 nan 8.240 nan 0.000 0.466 89 G N 1.651 110.408 108.800 -0.071 0.000 2.459 89 G HA2 -0.026 3.934 3.960 0.000 0.000 0.217 89 G HA3 -0.026 3.934 3.960 0.000 0.000 0.217 89 G C 1.935 176.812 174.900 -0.039 0.000 1.183 89 G CA 1.009 46.079 45.100 -0.049 0.000 0.776 89 G HN 0.742 nan 8.290 nan 0.000 0.552 90 A N 0.336 123.130 122.820 -0.042 0.000 1.930 90 A HA 0.153 4.473 4.320 0.000 0.000 0.217 90 A C 2.449 180.023 177.584 -0.016 0.000 1.175 90 A CA 1.233 53.255 52.037 -0.025 0.000 0.627 90 A CB -0.345 18.644 19.000 -0.019 0.000 0.815 90 A HN 0.356 nan 8.150 nan 0.000 0.443 91 L N -0.951 120.261 121.223 -0.019 0.000 2.141 91 L HA -0.149 4.191 4.340 0.000 0.000 0.209 91 L C 2.594 179.457 176.870 -0.011 0.000 1.094 91 L CA 1.690 56.526 54.840 -0.007 0.000 0.763 91 L CB -0.489 41.570 42.059 -0.001 0.000 0.908 91 L HN 0.622 nan 8.230 nan 0.000 0.437 92 E N 0.869 121.057 120.200 -0.019 0.000 2.046 92 E HA -0.240 4.110 4.350 0.000 0.000 0.190 92 E C 2.413 179.006 176.600 -0.011 0.000 0.982 92 E CA 0.944 57.334 56.400 -0.016 0.000 0.800 92 E CB 0.071 29.758 29.700 -0.022 0.000 0.756 92 E HN 0.322 nan 8.360 nan 0.000 0.449 93 R N 0.146 120.639 120.500 -0.013 0.000 2.075 93 R HA -0.102 4.238 4.340 0.000 0.000 0.226 93 R C 0.995 177.290 176.300 -0.007 0.000 1.114 93 R CA 1.820 57.914 56.100 -0.010 0.000 0.972 93 R CB -0.074 30.219 30.300 -0.012 0.000 0.869 93 R HN 0.139 nan 8.270 nan 0.000 0.437 94 D N -0.410 119.986 120.400 -0.007 0.000 2.305 94 D HA 0.034 4.674 4.640 0.000 0.000 0.206 94 D C 1.156 177.453 176.300 -0.004 0.000 0.974 94 D CA 0.625 54.622 54.000 -0.005 0.000 0.871 94 D CB 0.370 41.168 40.800 -0.003 0.000 0.947 94 D HN 0.302 nan 8.370 nan 0.000 0.516 95 C N -0.973 118.325 119.300 -0.003 0.000 3.757 95 C HA 0.478 4.938 4.460 0.000 0.000 0.358 95 C C 1.561 176.552 174.990 0.001 0.000 1.484 95 C CA -0.055 58.962 59.018 -0.001 0.000 1.862 95 C CB 0.188 27.928 27.740 -0.001 0.000 2.654 95 C HN 0.413 nan 8.230 nan 0.000 0.699 96 G N 1.991 110.791 108.800 -0.000 0.000 2.221 96 G HA2 -0.253 3.707 3.960 0.000 0.000 0.265 96 G HA3 -0.253 3.707 3.960 0.000 0.000 0.265 96 G C -0.223 174.680 174.900 0.004 0.000 1.041 96 G CA 0.033 45.134 45.100 0.001 0.000 0.807 96 G HN 0.614 nan 8.290 nan 0.000 0.502 97 I N 1.471 122.042 120.570 0.002 0.000 2.304 97 I HA 0.312 4.482 4.170 0.000 0.000 0.291 97 I C 1.181 177.294 176.117 -0.007 0.000 1.018 97 I CA -0.405 60.898 61.300 0.005 0.000 1.260 97 I CB 1.543 39.550 38.000 0.011 0.000 1.390 97 I HN 0.217 nan 8.210 nan 0.000 0.475 98 S N 7.936 123.633 115.700 -0.005 0.000 2.558 98 S HA 0.070 4.540 4.470 0.000 0.000 0.293 98 S C -1.414 173.161 174.600 -0.043 0.000 1.292 98 S CA -0.791 57.399 58.200 -0.017 0.000 1.063 98 S CB 0.657 63.853 63.200 -0.007 0.000 0.831 98 S HN 0.402 nan 8.310 nan 0.000 0.499 99 P HA -0.011 nan 4.420 nan 0.000 0.228 99 P C 0.414 177.606 177.300 -0.181 0.000 1.151 99 P CA 0.731 63.766 63.100 -0.108 0.000 0.770 99 P CB 0.050 31.689 31.700 -0.101 0.000 0.786 100 D N -1.088 119.225 120.400 -0.145 0.000 2.310 100 D HA -0.092 4.548 4.640 0.000 0.000 0.212 100 D C 0.857 177.088 176.300 -0.115 0.000 0.965 100 D CA 1.035 54.931 54.000 -0.173 0.000 0.879 100 D CB -0.394 40.391 40.800 -0.025 0.000 0.921 100 D HN 0.078 nan 8.370 nan 0.000 0.510 101 D N -0.371 119.986 120.400 -0.071 0.000 2.463 101 D HA 0.096 4.736 4.640 0.000 0.000 0.224 101 D C -0.750 175.530 176.300 -0.032 0.000 1.174 101 D CA 0.050 54.038 54.000 -0.020 0.000 0.829 101 D CB 0.871 41.680 40.800 0.015 0.000 0.993 101 D HN -0.085 nan 8.370 nan 0.000 0.497 102 V N 1.809 121.671 119.914 -0.086 0.000 2.443 102 V HA 0.445 4.565 4.120 0.000 0.000 0.293 102 V C -0.004 176.021 176.094 -0.115 0.000 1.021 102 V CA -0.683 61.569 62.300 -0.079 0.000 0.848 102 V CB 2.114 33.884 31.823 -0.088 0.000 0.998 102 V HN -0.092 nan 8.190 nan 0.000 0.424 103 I N 5.079 125.600 120.570 -0.082 0.000 2.465 103 I HA 0.666 4.836 4.170 0.000 0.000 0.291 103 I C -0.782 175.284 176.117 -0.084 0.000 1.014 103 I CA -0.873 60.373 61.300 -0.090 0.000 1.093 103 I CB 2.265 40.231 38.000 -0.057 0.000 1.267 103 I HN 0.294 nan 8.210 nan 0.000 0.431 104 V N 4.551 124.397 119.914 -0.113 0.000 2.638 104 V HA 0.834 4.954 4.120 0.000 0.000 0.306 104 V C -0.241 175.827 176.094 -0.043 0.000 1.052 104 V CA -0.602 61.668 62.300 -0.049 0.000 0.885 104 V CB 1.666 33.496 31.823 0.011 0.000 0.999 104 V HN 0.820 nan 8.190 nan 0.000 0.424 105 A N 4.533 127.367 122.820 0.024 0.000 2.371 105 A HA 0.953 5.273 4.320 0.000 0.000 0.311 105 A C -1.390 176.253 177.584 0.098 0.000 1.068 105 A CA -0.544 51.516 52.037 0.039 0.000 0.744 105 A CB 1.699 20.705 19.000 0.009 0.000 1.239 105 A HN 1.040 nan 8.150 nan 0.000 0.435 106 L N 2.635 123.934 121.223 0.127 0.000 2.381 106 L HA 0.857 5.197 4.340 0.000 0.000 0.268 106 L C -1.388 175.539 176.870 0.094 0.000 0.997 106 L CA -0.565 54.364 54.840 0.148 0.000 0.818 106 L CB 2.098 44.303 42.059 0.243 0.000 1.310 106 L HN 0.445 nan 8.230 nan 0.000 0.416 107 V N 3.772 123.732 119.914 0.077 0.000 2.588 107 V HA 0.544 4.664 4.120 0.000 0.000 0.304 107 V C -0.451 175.672 176.094 0.048 0.000 1.042 107 V CA -0.642 61.686 62.300 0.046 0.000 0.877 107 V CB 1.834 33.672 31.823 0.025 0.000 0.996 107 V HN 0.815 nan 8.190 nan 0.000 0.425 108 E N 3.844 124.060 120.200 0.027 0.000 2.204 108 E HA 0.477 4.827 4.350 0.000 0.000 0.276 108 E C -0.817 175.792 176.600 0.016 0.000 0.974 108 E CA -0.554 55.861 56.400 0.024 0.000 0.815 108 E CB 2.073 31.771 29.700 -0.003 0.000 1.119 108 E HN 0.836 nan 8.360 nan 0.000 0.393 109 N N 0.062 118.792 118.700 0.049 0.000 3.379 109 N HA 0.331 5.071 4.740 0.000 0.000 0.350 109 N C -0.859 174.686 175.510 0.059 0.000 1.553 109 N CA -0.682 52.378 53.050 0.017 0.000 0.712 109 N CB 0.648 39.085 38.487 -0.083 0.000 1.880 109 N HN 0.401 nan 8.380 nan 0.000 0.648 110 S N -2.034 113.700 115.700 0.056 0.000 2.745 110 S HA 0.423 4.893 4.470 0.000 0.000 0.306 110 S C -0.183 174.495 174.600 0.130 0.000 1.137 110 S CA -0.524 57.705 58.200 0.049 0.000 0.900 110 S CB 1.239 64.445 63.200 0.009 0.000 1.176 110 S HN 0.369 nan 8.310 nan 0.000 0.520 111 D N 1.086 121.516 120.400 0.050 0.000 2.221 111 D HA 0.021 4.661 4.640 0.000 0.000 0.204 111 D C 1.901 178.383 176.300 0.303 0.000 0.982 111 D CA 1.709 55.778 54.000 0.115 0.000 0.857 111 D CB -0.617 40.212 40.800 0.049 0.000 0.934 111 D HN 0.689 nan 8.370 nan 0.000 0.475 112 A N 0.387 123.304 122.820 0.161 0.000 2.167 112 A HA -0.082 4.238 4.320 0.000 0.000 0.214 112 A C 1.116 178.738 177.584 0.064 0.000 1.151 112 A CA 0.782 52.884 52.037 0.108 0.000 0.735 112 A CB 0.100 19.126 19.000 0.043 0.000 0.802 112 A HN -0.027 nan 8.150 nan 0.000 0.467 113 D N -1.746 118.686 120.400 0.052 0.000 2.358 113 D HA 0.156 4.796 4.640 0.000 0.000 0.224 113 D C -0.844 175.178 176.300 -0.463 0.000 1.123 113 D CA 0.257 54.135 54.000 -0.203 0.000 0.833 113 D CB 0.042 40.669 40.800 -0.288 0.000 0.946 113 D HN 0.583 nan 8.370 nan 0.000 0.505 114 W N 0.252 121.501 121.300 -0.085 0.000 2.883 114 W HA 0.406 5.066 4.660 0.000 0.000 0.335 114 W C -0.219 176.048 176.519 -0.419 0.000 1.083 114 W CA -0.875 56.279 57.345 -0.318 0.000 1.233 114 W CB 1.708 31.015 29.460 -0.255 0.000 1.412 114 W HN -0.389 nan 8.180 nan 0.000 0.490 115 S N 2.596 118.078 115.700 -0.364 0.000 2.776 115 S HA 0.394 4.864 4.470 0.000 0.000 0.284 115 S C -0.448 173.922 174.600 -0.382 0.000 1.160 115 S CA -0.548 57.478 58.200 -0.291 0.000 1.051 115 S CB 0.165 63.282 63.200 -0.139 0.000 1.037 115 S HN 0.345 nan 8.310 nan 0.000 0.485 116 F N 3.320 123.262 119.950 -0.013 0.000 2.743 116 F HA 0.491 5.018 4.527 0.000 0.000 0.297 116 F C 1.586 177.403 175.800 0.027 0.000 1.131 116 F CA 0.583 58.573 58.000 -0.016 0.000 1.426 116 F CB 0.663 39.627 39.000 -0.060 0.000 1.116 116 F HN 0.783 nan 8.300 nan 0.000 0.583 117 G N -1.272 107.608 108.800 0.133 0.000 2.442 117 G HA2 0.380 4.340 3.960 0.000 0.000 0.296 117 G HA3 0.380 4.340 3.960 0.000 0.000 0.296 117 G C -0.199 174.732 174.900 0.052 0.000 1.564 117 G CA -1.025 44.132 45.100 0.095 0.000 0.828 117 G HN -0.052 nan 8.290 nan 0.000 0.571 118 R N -0.488 120.035 120.500 0.037 0.000 3.875 118 R HA -0.240 4.100 4.340 0.000 0.000 0.321 118 R C 1.478 177.785 176.300 0.012 0.000 1.196 118 R CA 1.590 57.704 56.100 0.023 0.000 0.868 118 R CB -1.643 28.672 30.300 0.025 0.000 1.333 118 R HN 2.664 nan 8.270 nan 0.000 0.522 119 G N 0.538 109.340 108.800 0.003 0.000 2.179 119 G HA2 -0.386 3.574 3.960 0.000 0.000 0.257 119 G HA3 -0.386 3.574 3.960 0.000 0.000 0.257 119 G C 0.144 175.040 174.900 -0.007 0.000 1.010 119 G CA 0.877 45.972 45.100 -0.008 0.000 0.736 119 G HN 0.427 nan 8.290 nan 0.000 0.513 120 R N -0.051 120.449 120.500 -0.001 0.000 2.349 120 R HA 0.605 4.945 4.340 0.000 0.000 0.299 120 R C 0.479 176.776 176.300 -0.005 0.000 1.027 120 R CA 0.137 56.239 56.100 0.004 0.000 0.958 120 R CB 1.307 31.615 30.300 0.014 0.000 1.047 120 R HN 0.407 nan 8.270 nan 0.000 0.468 121 A N 3.079 125.902 122.820 0.006 0.000 2.923 121 A HA 0.152 4.472 4.320 0.000 0.000 0.306 121 A C 0.378 177.980 177.584 0.031 0.000 1.542 121 A CA -0.467 51.583 52.037 0.022 0.000 1.225 121 A CB 0.021 19.048 19.000 0.044 0.000 1.147 121 A HN 0.845 nan 8.150 nan 0.000 0.542 122 E N 0.896 121.081 120.200 -0.024 0.000 2.265 122 E HA -0.137 4.213 4.350 0.000 0.000 0.196 122 E C 0.463 177.015 176.600 -0.079 0.000 0.996 122 E CA 1.313 57.667 56.400 -0.077 0.000 0.832 122 E CB -0.254 29.373 29.700 -0.120 0.000 0.756 122 E HN 0.797 nan 8.360 nan 0.000 0.491 123 F N -0.380 119.643 119.950 0.123 0.000 2.293 123 F HA -0.030 4.497 4.527 0.000 0.000 0.297 123 F C 1.715 177.550 175.800 0.058 0.000 1.089 123 F CA 0.473 58.524 58.000 0.085 0.000 1.377 123 F CB -0.247 38.812 39.000 0.098 0.000 1.051 123 F HN 0.048 nan 8.300 nan 0.000 0.511 124 L N -0.176 121.181 121.223 0.222 0.000 2.068 124 L HA -0.104 4.236 4.340 0.000 0.000 0.204 124 L C 2.748 179.670 176.870 0.086 0.000 1.076 124 L CA 2.229 57.148 54.840 0.132 0.000 0.753 124 L CB -1.714 40.406 42.059 0.103 0.000 0.910 124 L HN 0.286 nan 8.230 nan 0.000 0.439 125 T N -3.725 110.869 114.554 0.066 0.000 2.995 125 T HA 0.099 4.449 4.350 0.000 0.000 0.269 125 T C 1.546 176.272 174.700 0.044 0.000 1.091 125 T CA 0.920 63.046 62.100 0.043 0.000 1.128 125 T CB -0.224 68.661 68.868 0.027 0.000 0.891 125 T HN 0.460 nan 8.240 nan 0.000 0.492 126 G N 1.033 109.868 108.800 0.059 0.000 2.175 126 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 126 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 126 G C 0.482 175.403 174.900 0.034 0.000 0.982 126 G CA 0.322 45.457 45.100 0.059 0.000 0.641 126 G HN 0.485 nan 8.290 nan 0.000 0.527 127 D N 0.021 120.428 120.400 0.011 0.000 2.228 127 D HA 0.020 4.660 4.640 0.000 0.000 0.203 127 D C 1.380 177.659 176.300 -0.035 0.000 0.988 127 D CA 1.124 55.116 54.000 -0.013 0.000 0.864 127 D CB 0.138 40.923 40.800 -0.024 0.000 0.928 127 D HN 0.576 nan 8.370 nan 0.000 0.469 128 L N -0.494 120.705 121.223 -0.041 0.000 2.371 128 L HA 0.390 4.730 4.340 0.000 0.000 0.262 128 L C -0.024 176.950 176.870 0.173 0.000 1.006 128 L CA -1.047 53.785 54.840 -0.013 0.000 0.818 128 L CB 2.615 44.537 42.059 -0.228 0.000 1.354 128 L HN -0.355 nan 8.230 nan 0.000 0.415 129 V N 0.000 120.027 119.914 0.188 0.000 2.409 129 V HA 0.000 4.120 4.120 0.000 0.000 0.244 129 V CA 0.000 62.401 62.300 0.168 0.000 1.235 129 V CB 0.000 31.869 31.823 0.077 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556