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 1bai_1_A DATA FIRST_RESID 1 DATA SEQUENCE LAMTMEHKDR PLVRVILTNT GSHPVKQRSV YITALLDTGA DDTVISEEDW DATA SEQUENCE PTDWPVMEAA NPQIHGIGGG IPVRKSRDMI ELGVINRDGS LERPLLLFPL DATA SEQUENCE VAMTPVNILG RDCLQGLGLR LTNL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.878 176.870 0.013 0.000 1.165 1 L CA 0.000 54.849 54.840 0.014 0.000 0.813 1 L CB 0.000 42.068 42.059 0.016 0.000 0.961 2 A N 1.566 124.394 122.820 0.013 0.000 2.530 2 A HA 0.577 nan 4.320 nan 0.000 0.297 2 A C -1.963 175.629 177.584 0.013 0.000 1.059 2 A CA -0.072 51.972 52.037 0.012 0.000 0.782 2 A CB 1.161 20.168 19.000 0.011 0.000 1.301 2 A HN -0.081 8.077 8.150 0.014 0.000 0.394 3 M N 1.498 121.106 119.600 0.013 0.000 2.284 3 M HA 0.231 nan 4.480 nan 0.000 0.229 3 M C -1.034 175.274 176.300 0.015 0.000 0.984 3 M CA 0.645 55.954 55.300 0.014 0.000 1.016 3 M CB 0.883 33.492 32.600 0.016 0.000 2.379 3 M HN -0.076 8.222 8.290 0.013 0.000 0.459 4 T N 6.089 120.652 114.554 0.015 0.000 2.934 4 T HA -0.067 nan 4.350 nan 0.000 0.306 4 T C -0.144 174.568 174.700 0.020 0.000 1.042 4 T CA 0.422 62.532 62.100 0.016 0.000 1.145 4 T CB 0.304 69.181 68.868 0.015 0.000 0.982 4 T HN -0.020 8.228 8.240 0.014 0.000 0.544 5 M N 4.282 123.896 119.600 0.022 0.000 2.184 5 M HA 0.051 nan 4.480 nan 0.000 0.351 5 M C -0.310 176.014 176.300 0.040 0.000 1.395 5 M CA -0.703 54.615 55.300 0.030 0.000 1.117 5 M CB -0.245 32.371 32.600 0.027 0.000 1.708 5 M HN 0.146 8.448 8.290 0.019 0.000 0.468 6 E N 5.297 125.525 120.200 0.048 0.000 2.210 6 E HA 0.190 nan 4.350 nan 0.000 0.266 6 E C -1.211 175.447 176.600 0.097 0.000 0.883 6 E CA -1.607 54.828 56.400 0.059 0.000 0.761 6 E CB 2.114 31.833 29.700 0.032 0.000 1.156 6 E HN 0.311 8.697 8.360 0.043 0.000 0.412 7 H N 6.812 125.884 119.070 0.004 0.000 2.387 7 H HA -0.174 nan 4.556 nan 0.000 0.299 7 H C 0.279 175.610 175.328 0.004 0.000 1.090 7 H CA 2.876 58.926 56.048 0.004 0.000 1.332 7 H CB 0.561 30.325 29.762 0.003 0.000 1.386 7 H HN 0.308 8.700 8.280 0.187 0.000 0.516 8 K N -2.828 117.488 120.400 -0.139 0.000 2.116 8 K HA -0.108 nan 4.320 nan 0.000 0.203 8 K C -0.194 176.349 176.600 -0.095 0.000 1.052 8 K CA 0.734 56.903 56.287 -0.196 0.000 0.952 8 K CB -0.122 32.296 32.500 -0.136 0.000 0.729 8 K HN 0.005 8.223 8.250 -0.018 0.022 0.446 9 D N 0.537 120.914 120.400 -0.038 0.000 2.280 9 D HA 0.026 nan 4.640 nan 0.000 0.236 9 D C -1.128 175.171 176.300 -0.001 0.000 1.082 9 D CA -0.780 53.209 54.000 -0.019 0.000 0.834 9 D CB 1.083 41.877 40.800 -0.010 0.000 1.100 9 D HN -0.399 7.959 8.370 -0.019 0.000 0.486 10 R N 1.708 122.207 120.500 -0.001 0.000 2.594 10 R HA 0.131 nan 4.340 nan 0.000 0.272 10 R C -0.735 175.574 176.300 0.015 0.000 1.074 10 R CA -2.154 53.953 56.100 0.012 0.000 1.105 10 R CB -0.385 29.922 30.300 0.010 0.000 1.008 10 R HN 0.327 8.592 8.270 -0.008 0.000 0.472 11 P HA -0.028 nan 4.420 nan 0.000 0.238 11 P C -1.914 175.398 177.300 0.019 0.000 1.729 11 P CA -0.151 62.960 63.100 0.019 0.000 1.055 11 P CB -1.100 30.612 31.700 0.021 0.000 1.980 12 L N 2.947 124.181 121.223 0.018 0.000 2.312 12 L HA 0.427 nan 4.340 nan 0.000 0.281 12 L C -0.915 175.970 176.870 0.025 0.000 1.070 12 L CA -0.347 54.506 54.840 0.021 0.000 0.805 12 L CB 1.579 43.649 42.059 0.018 0.000 1.174 12 L HN -0.041 8.166 8.230 0.016 0.033 0.434 13 V N 0.534 120.466 119.914 0.030 0.000 3.102 13 V HA 0.561 nan 4.120 nan 0.000 0.312 13 V C -1.584 174.540 176.094 0.049 0.000 1.135 13 V CA -3.061 59.261 62.300 0.036 0.000 1.022 13 V CB 3.640 35.484 31.823 0.035 0.000 1.056 13 V HN 0.565 8.666 8.190 0.031 0.108 0.436 14 R N 0.472 121.008 120.500 0.060 0.000 2.308 14 R HA 0.511 nan 4.340 nan 0.000 0.305 14 R C -1.720 174.633 176.300 0.088 0.000 1.053 14 R CA -0.932 55.223 56.100 0.092 0.000 0.957 14 R CB 1.111 31.476 30.300 0.109 0.000 1.022 14 R HN 0.068 8.370 8.270 0.054 0.000 0.461 15 V N 5.985 125.949 119.914 0.083 0.000 2.638 15 V HA 0.689 nan 4.120 nan 0.000 0.306 15 V C -1.775 174.265 176.094 -0.091 0.000 1.052 15 V CA -1.264 61.048 62.300 0.021 0.000 0.885 15 V CB 2.820 34.660 31.823 0.028 0.000 0.999 15 V HN -0.227 8.029 8.190 0.109 0.000 0.424 16 I N 4.447 124.892 120.570 -0.208 0.000 2.389 16 I HA 0.606 nan 4.170 nan 0.000 0.288 16 I C -2.300 173.681 176.117 -0.226 0.000 0.999 16 I CA -1.910 59.090 61.300 -0.500 0.000 1.129 16 I CB 2.259 39.743 38.000 -0.859 0.000 1.288 16 I HN 0.486 8.623 8.210 -0.121 0.000 0.444 17 L N 7.146 128.288 121.223 -0.136 0.000 2.375 17 L HA 0.642 nan 4.340 nan 0.000 0.268 17 L C -0.749 176.167 176.870 0.078 0.000 1.058 17 L CA -1.264 53.606 54.840 0.049 0.000 0.803 17 L CB 1.635 43.825 42.059 0.218 0.000 1.212 17 L HN -0.346 7.767 8.230 -0.194 0.000 0.451 18 T N 1.217 115.796 114.554 0.041 0.000 3.335 18 T HA 0.173 nan 4.350 nan 0.000 0.321 18 T C -1.586 172.946 174.700 -0.280 0.000 0.960 18 T CA 0.182 62.250 62.100 -0.053 0.000 1.034 18 T CB 1.405 70.234 68.868 -0.065 0.000 1.040 18 T HN 0.013 8.259 8.240 0.010 0.000 0.454 19 N N 7.109 125.461 118.700 -0.580 0.000 2.442 19 N HA 0.249 nan 4.740 nan 0.000 0.265 19 N C 0.094 175.340 175.510 -0.439 0.000 1.138 19 N CA -0.073 52.446 53.050 -0.886 0.000 0.956 19 N CB 1.710 39.339 38.487 -1.429 0.000 1.067 19 N HN 0.340 8.483 8.380 -0.395 0.000 0.474 20 T N 1.752 116.101 114.554 -0.341 0.000 3.174 20 T HA 0.365 nan 4.350 nan 0.000 0.269 20 T C 0.694 175.302 174.700 -0.152 0.000 1.017 20 T CA -1.569 60.412 62.100 -0.197 0.000 0.899 20 T CB -0.520 68.256 68.868 -0.152 0.000 1.077 20 T HN -0.244 7.760 8.240 -0.392 0.000 0.552 21 G N 2.164 110.866 108.800 -0.163 0.000 2.378 21 G HA2 0.081 nan 3.960 nan 0.000 0.255 21 G HA3 0.081 nan 3.960 nan 0.000 0.255 21 G C 0.000 174.948 174.900 0.079 0.000 1.270 21 G CA -0.745 44.317 45.100 -0.064 0.000 0.876 21 G HN -0.017 8.388 8.290 -0.244 -0.260 0.521 22 S N 6.218 121.936 115.700 0.029 0.000 2.503 22 S HA -0.003 nan 4.470 nan 0.000 0.317 22 S C -0.889 173.800 174.600 0.148 0.000 1.162 22 S CA 0.606 58.835 58.200 0.048 0.000 1.124 22 S CB -0.783 62.427 63.200 0.016 0.000 1.207 22 S HN 0.334 8.633 8.310 -0.018 0.000 0.538 23 H N 2.789 121.823 119.070 -0.060 0.000 2.836 23 H HA 0.079 nan 4.556 nan 0.000 0.271 23 H C -3.385 171.911 175.328 -0.053 0.000 1.207 23 H CA -1.218 54.803 56.048 -0.046 0.000 1.785 23 H CB -1.026 28.712 29.762 -0.041 0.000 2.000 23 H HN 0.100 8.427 8.280 0.089 0.006 0.490 24 P HA 0.084 nan 4.420 nan 0.000 0.272 24 P C -1.303 175.684 177.300 -0.523 0.000 1.223 24 P CA -0.572 62.313 63.100 -0.357 0.000 0.784 24 P CB 1.065 32.660 31.700 -0.174 0.000 0.923 25 V N -6.053 113.697 119.914 -0.273 0.000 3.120 25 V HA 0.352 nan 4.120 nan 0.000 0.303 25 V C -0.540 175.535 176.094 -0.032 0.000 1.238 25 V CA -1.952 60.278 62.300 -0.117 0.000 1.008 25 V CB 3.512 35.336 31.823 0.002 0.000 1.064 25 V HN -0.306 7.771 8.190 -0.188 0.000 0.434 26 K N 0.886 121.291 120.400 0.007 0.000 2.057 26 K HA -0.202 nan 4.320 nan 0.000 0.207 26 K C 0.367 176.975 176.600 0.014 0.000 1.049 26 K CA 2.403 58.688 56.287 -0.002 0.000 0.931 26 K CB 0.518 33.010 32.500 -0.014 0.000 0.714 26 K HN 0.333 8.946 8.250 0.020 -0.351 0.440 27 Q N -1.492 118.341 119.800 0.055 0.000 2.275 27 Q HA 0.106 nan 4.340 nan 0.000 0.266 27 Q C -0.234 175.870 176.000 0.172 0.000 1.002 27 Q CA -0.743 55.100 55.803 0.066 0.000 0.761 27 Q CB 1.277 30.021 28.738 0.011 0.000 1.255 27 Q HN -0.163 8.165 8.270 0.097 0.000 0.446 28 R N 4.679 125.247 120.500 0.113 0.000 2.119 28 R HA -0.099 nan 4.340 nan 0.000 0.222 28 R C -0.200 176.201 176.300 0.168 0.000 1.088 28 R CA 1.009 57.172 56.100 0.104 0.000 0.984 28 R CB 0.297 30.595 30.300 -0.003 0.000 0.884 28 R HN 0.593 8.901 8.270 0.063 0.000 0.447 29 S N -1.950 113.827 115.700 0.128 0.000 2.519 29 S HA 0.499 nan 4.470 nan 0.000 0.309 29 S C -1.242 173.397 174.600 0.065 0.000 1.100 29 S CA -0.822 57.431 58.200 0.087 0.000 1.059 29 S CB 2.294 65.512 63.200 0.030 0.000 1.008 29 S HN -0.607 7.762 8.310 0.098 0.000 0.478 30 V N 0.904 120.816 119.914 -0.004 0.000 3.240 30 V HA 0.591 nan 4.120 nan 0.000 0.306 30 V C -2.489 173.554 176.094 -0.085 0.000 1.227 30 V CA -2.773 59.518 62.300 -0.015 0.000 1.047 30 V CB 2.366 34.101 31.823 -0.147 0.000 1.203 30 V HN 0.319 8.508 8.190 -0.002 0.000 0.471 31 Y N -2.266 118.019 120.300 -0.026 0.000 2.479 31 Y HA 0.665 nan 4.550 nan 0.000 0.338 31 Y C -1.007 174.886 175.900 -0.011 0.000 1.055 31 Y CA -0.091 58.005 58.100 -0.006 0.000 1.023 31 Y CB 2.939 41.396 38.460 -0.005 0.000 1.287 31 Y HN -0.200 8.164 8.280 0.140 0.000 0.447 32 I N -1.952 118.711 120.570 0.154 0.000 3.509 32 I HA 0.804 nan 4.170 nan 0.000 0.311 32 I C -2.062 174.111 176.117 0.094 0.000 1.178 32 I CA -1.898 59.458 61.300 0.094 0.000 0.963 32 I CB 4.018 42.052 38.000 0.057 0.000 1.352 32 I HN 0.374 8.673 8.210 0.149 0.000 0.482 33 T N 1.271 115.864 114.554 0.065 0.000 2.893 33 T HA 0.612 nan 4.350 nan 0.000 0.293 33 T C -2.182 172.545 174.700 0.046 0.000 1.027 33 T CA -0.081 62.053 62.100 0.055 0.000 0.988 33 T CB 2.316 71.210 68.868 0.044 0.000 1.043 33 T HN 0.070 8.343 8.240 0.055 0.000 0.461 34 A N 4.625 127.470 122.820 0.042 0.000 2.459 34 A HA 0.720 nan 4.320 nan 0.000 0.296 34 A C -2.407 175.195 177.584 0.030 0.000 1.039 34 A CA -0.889 51.169 52.037 0.036 0.000 0.698 34 A CB 3.307 22.332 19.000 0.041 0.000 1.261 34 A HN 0.833 9.009 8.150 0.043 0.000 0.405 35 L N 2.841 124.078 121.223 0.024 0.000 2.397 35 L HA 0.453 nan 4.340 nan 0.000 0.271 35 L C -1.408 175.474 176.870 0.020 0.000 1.148 35 L CA -0.639 54.214 54.840 0.021 0.000 0.825 35 L CB 2.062 44.131 42.059 0.017 0.000 1.117 35 L HN 0.105 8.350 8.230 0.024 0.000 0.456 36 L N 5.803 127.037 121.223 0.019 0.000 2.334 36 L HA 0.127 nan 4.340 nan 0.000 0.286 36 L C -1.132 175.746 176.870 0.014 0.000 1.108 36 L CA -0.141 54.710 54.840 0.017 0.000 0.875 36 L CB -0.733 41.337 42.059 0.018 0.000 1.246 36 L HN 0.540 8.679 8.230 0.019 0.103 0.439 37 D N 4.924 125.330 120.400 0.011 0.000 2.396 37 D HA 0.176 nan 4.640 nan 0.000 0.225 37 D C 0.923 177.225 176.300 0.003 0.000 1.121 37 D CA -0.461 53.543 54.000 0.006 0.000 0.853 37 D CB 1.950 42.751 40.800 0.002 0.000 1.043 37 D HN -0.011 8.365 8.370 0.011 0.000 0.500 38 T N 1.768 116.325 114.554 0.004 0.000 2.951 38 T HA 0.015 nan 4.350 nan 0.000 0.268 38 T C 1.397 176.094 174.700 -0.004 0.000 1.073 38 T CA 1.893 63.994 62.100 0.001 0.000 1.134 38 T CB -0.151 68.719 68.868 0.003 0.000 0.884 38 T HN 0.346 8.590 8.240 0.006 0.000 0.479 39 G N 1.600 110.397 108.800 -0.005 0.000 3.181 39 G HA2 0.087 nan 3.960 nan 0.000 0.219 39 G HA3 0.087 nan 3.960 nan 0.000 0.219 39 G C -1.752 173.136 174.900 -0.020 0.000 1.182 39 G CA -0.610 44.483 45.100 -0.011 0.000 0.791 39 G HN -0.114 8.323 8.290 -0.002 -0.148 0.537 40 A N 0.879 123.688 122.820 -0.018 0.000 2.322 40 A HA 0.354 nan 4.320 nan 0.000 0.327 40 A C -0.788 176.781 177.584 -0.025 0.000 1.394 40 A CA -1.615 50.407 52.037 -0.026 0.000 0.921 40 A CB 0.622 19.612 19.000 -0.018 0.000 1.153 40 A HN -0.475 7.477 8.150 -0.011 0.191 0.523 41 D N 4.218 124.596 120.400 -0.036 0.000 2.104 41 D HA -0.315 nan 4.640 nan 0.000 0.194 41 D C -0.576 175.710 176.300 -0.023 0.000 0.994 41 D CA 2.891 56.873 54.000 -0.031 0.000 0.830 41 D CB 0.174 40.949 40.800 -0.042 0.000 0.959 41 D HN 0.379 8.719 8.370 -0.050 0.000 0.452 42 D N -4.452 115.930 120.400 -0.030 0.000 2.272 42 D HA 0.222 nan 4.640 nan 0.000 0.247 42 D C -0.879 175.412 176.300 -0.015 0.000 0.990 42 D CA -0.789 53.198 54.000 -0.022 0.000 0.931 42 D CB 2.539 43.319 40.800 -0.033 0.000 1.195 42 D HN -0.446 7.887 8.370 -0.041 0.012 0.477 43 T N 2.155 116.706 114.554 -0.004 0.000 2.744 43 T HA 0.195 nan 4.350 nan 0.000 0.291 43 T C -1.794 172.901 174.700 -0.009 0.000 0.957 43 T CA 0.030 62.133 62.100 0.004 0.000 1.002 43 T CB 0.850 69.733 68.868 0.025 0.000 0.919 43 T HN 0.056 8.438 8.240 0.000 -0.142 0.468 44 V N 7.599 127.504 119.914 -0.015 0.000 2.623 44 V HA 0.750 nan 4.120 nan 0.000 0.304 44 V C -2.124 173.957 176.094 -0.022 0.000 1.054 44 V CA -1.234 61.040 62.300 -0.043 0.000 0.882 44 V CB 3.548 35.341 31.823 -0.050 0.000 1.002 44 V HN 0.204 8.390 8.190 -0.005 0.000 0.424 45 I N 8.130 128.680 120.570 -0.034 0.000 2.331 45 I HA 0.432 nan 4.170 nan 0.000 0.292 45 I C -0.685 175.432 176.117 0.000 0.000 0.998 45 I CA -2.275 59.045 61.300 0.033 0.000 1.267 45 I CB 0.231 38.325 38.000 0.156 0.000 1.386 45 I HN 0.212 8.363 8.210 -0.099 0.000 0.476 46 S N 5.483 121.201 115.700 0.028 0.000 2.566 46 S HA -0.032 nan 4.470 nan 0.000 0.280 46 S C 1.371 175.998 174.600 0.045 0.000 1.343 46 S CA 0.193 58.405 58.200 0.019 0.000 1.036 46 S CB 0.780 63.995 63.200 0.025 0.000 0.866 46 S HN 0.402 8.736 8.310 0.040 0.000 0.526 47 E N 3.816 124.031 120.200 0.026 0.000 2.347 47 E HA -0.207 nan 4.350 nan 0.000 0.196 47 E C 0.577 177.225 176.600 0.080 0.000 1.008 47 E CA 2.499 58.936 56.400 0.061 0.000 0.852 47 E CB -0.374 29.343 29.700 0.028 0.000 0.783 47 E HN 0.261 8.624 8.360 0.004 0.000 0.505 48 E N -3.130 117.099 120.200 0.048 0.000 2.511 48 E HA -0.121 nan 4.350 nan 0.000 0.196 48 E C 0.093 176.705 176.600 0.021 0.000 1.066 48 E CA 0.838 57.256 56.400 0.030 0.000 0.871 48 E CB -0.653 29.058 29.700 0.017 0.000 0.863 48 E HN -0.085 8.254 8.360 0.038 0.045 0.520 49 D N -2.013 118.413 120.400 0.044 0.000 2.498 49 D HA 0.073 nan 4.640 nan 0.000 0.223 49 D C -1.149 175.149 176.300 -0.004 0.000 1.125 49 D CA 0.217 54.224 54.000 0.012 0.000 0.835 49 D CB 1.555 42.376 40.800 0.035 0.000 1.086 49 D HN -0.585 7.662 8.370 0.081 0.171 0.510 50 W N 1.946 123.148 121.300 -0.162 0.000 2.311 50 W HA 0.269 nan 4.660 nan 0.000 0.310 50 W C -2.589 173.751 176.519 -0.299 0.000 1.274 50 W CA -1.961 55.249 57.345 -0.225 0.000 1.215 50 W CB 1.106 30.517 29.460 -0.081 0.000 1.227 50 W HN -0.706 7.492 8.180 0.220 0.114 0.523 51 P HA 0.070 nan 4.420 nan 0.000 0.276 51 P C 0.131 177.202 177.300 -0.381 0.000 1.243 51 P CA -0.243 62.391 63.100 -0.777 0.000 0.768 51 P CB 0.771 31.654 31.700 -1.362 0.000 0.856 52 T N 0.156 114.625 114.554 -0.141 0.000 2.946 52 T HA -0.310 nan 4.350 nan 0.000 0.270 52 T C 0.026 174.756 174.700 0.051 0.000 1.129 52 T CA 2.218 64.321 62.100 0.006 0.000 1.103 52 T CB -0.951 67.917 68.868 0.001 0.000 0.839 52 T HN 0.514 8.659 8.240 -0.157 0.000 0.544 53 D N -3.164 117.251 120.400 0.025 0.000 2.423 53 D HA 0.058 nan 4.640 nan 0.000 0.208 53 D C -0.530 175.949 176.300 0.300 0.000 1.068 53 D CA -0.422 53.659 54.000 0.135 0.000 0.860 53 D CB -0.180 40.676 40.800 0.094 0.000 0.992 53 D HN -0.134 8.086 8.370 -0.093 0.094 0.504 54 W N 2.801 124.050 121.300 -0.085 0.000 2.529 54 W HA 0.177 nan 4.660 nan 0.000 0.319 54 W C -0.894 175.740 176.519 0.191 0.000 1.362 54 W CA -2.666 54.643 57.345 -0.060 0.000 1.348 54 W CB -1.449 27.692 29.460 -0.531 0.000 1.403 54 W HN 0.133 8.264 8.180 0.117 0.119 0.519 55 P HA -0.124 nan 4.420 nan 0.000 0.270 55 P C -1.489 175.994 177.300 0.305 0.000 1.227 55 P CA 0.022 63.274 63.100 0.254 0.000 0.788 55 P CB 0.452 32.207 31.700 0.092 0.000 0.926 56 V N -0.903 119.136 119.914 0.209 0.000 3.147 56 V HA 0.489 nan 4.120 nan 0.000 0.306 56 V C -1.812 174.340 176.094 0.097 0.000 1.209 56 V CA -0.793 61.603 62.300 0.160 0.000 1.023 56 V CB 4.070 35.979 31.823 0.144 0.000 1.059 56 V HN -0.115 8.174 8.190 0.164 0.000 0.435 57 M N 0.247 119.891 119.600 0.073 0.000 2.970 57 M HA 0.651 nan 4.480 nan 0.000 0.284 57 M C -1.257 175.062 176.300 0.031 0.000 1.254 57 M CA -1.546 53.786 55.300 0.053 0.000 0.744 57 M CB 2.539 35.176 32.600 0.062 0.000 1.758 57 M HN 0.766 9.097 8.290 0.068 0.000 0.428 58 E N -0.919 119.294 120.200 0.022 0.000 2.313 58 E HA 0.003 nan 4.350 nan 0.000 0.276 58 E C -0.592 176.011 176.600 0.005 0.000 1.031 58 E CA 0.232 56.639 56.400 0.010 0.000 0.857 58 E CB 0.561 30.265 29.700 0.008 0.000 1.040 58 E HN 0.208 8.582 8.360 0.024 0.000 0.408 59 A N 2.653 125.472 122.820 -0.002 0.000 2.259 59 A HA 0.070 nan 4.320 nan 0.000 0.208 59 A C -0.144 177.435 177.584 -0.008 0.000 1.201 59 A CA 0.680 52.713 52.037 -0.007 0.000 0.824 59 A CB -0.162 18.829 19.000 -0.016 0.000 0.838 59 A HN 0.779 8.926 8.150 -0.004 0.000 0.485 60 A N -2.875 119.941 122.820 -0.006 0.000 3.882 60 A HA -0.243 nan 4.320 nan 0.000 0.242 60 A C -0.964 176.620 177.584 -0.000 0.000 0.824 60 A CA 0.948 52.981 52.037 -0.007 0.000 1.520 60 A CB -1.235 17.757 19.000 -0.013 0.000 0.993 60 A HN 0.214 8.306 8.150 -0.004 0.056 0.728 61 N N -1.372 117.331 118.700 0.004 0.000 2.500 61 N HA 0.121 nan 4.740 nan 0.000 0.291 61 N C -2.288 173.230 175.510 0.014 0.000 1.092 61 N CA -2.728 50.331 53.050 0.015 0.000 0.890 61 N CB 1.494 39.998 38.487 0.029 0.000 1.466 61 N HN -0.306 7.967 8.380 0.001 0.108 0.507 62 P HA -0.195 nan 4.420 nan 0.000 0.218 62 P C -1.191 176.117 177.300 0.015 0.000 1.146 62 P CA 1.637 64.742 63.100 0.010 0.000 0.820 62 P CB 0.555 32.259 31.700 0.008 0.000 0.778 63 Q N -5.596 114.223 119.800 0.033 0.000 2.626 63 Q HA 0.678 nan 4.340 nan 0.000 0.300 63 Q C -1.712 174.334 176.000 0.077 0.000 0.988 63 Q CA -1.547 54.282 55.803 0.043 0.000 0.761 63 Q CB 3.901 32.664 28.738 0.042 0.000 1.494 63 Q HN -0.624 7.646 8.270 0.043 0.025 0.439 64 I N -5.472 115.131 120.570 0.056 0.000 2.603 64 I HA 0.628 nan 4.170 nan 0.000 0.300 64 I C -1.869 174.283 176.117 0.057 0.000 1.017 64 I CA -2.115 59.194 61.300 0.015 0.000 1.098 64 I CB 2.895 40.865 38.000 -0.051 0.000 1.279 64 I HN 0.924 9.156 8.210 0.036 0.000 0.437 65 H N 1.657 120.722 119.070 -0.009 0.000 2.670 65 H HA 0.784 nan 4.556 nan 0.000 0.361 65 H C -0.860 174.465 175.328 -0.005 0.000 1.169 65 H CA -1.995 54.049 56.048 -0.007 0.000 1.198 65 H CB 2.711 32.469 29.762 -0.006 0.000 1.700 65 H HN 0.013 7.951 8.280 -0.568 0.000 0.542 66 G N 0.421 109.251 108.800 0.050 0.000 3.198 66 G HA2 0.114 nan 3.960 nan 0.000 0.166 66 G HA3 0.114 nan 3.960 nan 0.000 0.166 66 G C -1.072 173.852 174.900 0.040 0.000 1.134 66 G CA -0.200 44.904 45.100 0.008 0.000 0.941 66 G HN 0.521 8.753 8.290 0.101 0.119 0.639 67 I N 0.932 121.516 120.570 0.024 0.000 2.133 67 I HA -0.067 nan 4.170 nan 0.000 0.238 67 I C 2.464 178.597 176.117 0.027 0.000 1.074 67 I CA 2.816 64.130 61.300 0.024 0.000 1.342 67 I CB -1.405 36.605 38.000 0.016 0.000 1.053 67 I HN 0.339 8.557 8.210 0.013 0.000 0.404 68 G N -1.368 107.447 108.800 0.024 0.000 2.484 68 G HA2 0.066 nan 3.960 nan 0.000 0.218 68 G HA3 0.066 nan 3.960 nan 0.000 0.218 68 G C 0.243 175.160 174.900 0.028 0.000 1.130 68 G CA 1.062 46.176 45.100 0.022 0.000 0.784 68 G HN 0.489 8.791 8.290 0.021 0.000 0.543 69 G N -2.034 106.792 108.800 0.044 0.000 2.347 69 G HA2 -0.149 nan 3.960 nan 0.000 0.224 69 G HA3 -0.149 nan 3.960 nan 0.000 0.224 69 G C -1.966 172.988 174.900 0.091 0.000 1.318 69 G CA -0.583 44.551 45.100 0.056 0.000 1.016 69 G HN -0.462 7.831 8.290 0.048 0.026 0.469 70 G N -0.782 108.065 108.800 0.080 0.000 2.400 70 G HA2 0.820 nan 3.960 nan 0.000 0.301 70 G HA3 0.820 nan 3.960 nan 0.000 0.301 70 G C -1.634 173.298 174.900 0.052 0.000 1.154 70 G CA -1.493 43.666 45.100 0.099 0.000 0.852 70 G HN -0.036 8.282 8.290 0.046 0.000 0.511 71 I N 1.163 121.759 120.570 0.044 0.000 2.582 71 I HA 0.305 nan 4.170 nan 0.000 0.292 71 I C -2.299 173.827 176.117 0.015 0.000 1.066 71 I CA -3.371 57.942 61.300 0.020 0.000 1.053 71 I CB 4.300 42.306 38.000 0.010 0.000 1.241 71 I HN 0.928 9.067 8.210 0.057 0.106 0.421 72 P HA 0.041 nan 4.420 nan 0.000 0.268 72 P C -2.384 174.909 177.300 -0.013 0.000 1.204 72 P CA -0.057 63.043 63.100 0.001 0.000 0.768 72 P CB -0.176 31.524 31.700 -0.000 0.000 0.842 73 V N 2.784 122.688 119.914 -0.017 0.000 2.638 73 V HA 0.475 nan 4.120 nan 0.000 0.306 73 V C -1.530 174.538 176.094 -0.042 0.000 1.052 73 V CA -2.008 60.269 62.300 -0.039 0.000 0.885 73 V CB 3.321 35.123 31.823 -0.035 0.000 0.999 73 V HN 0.085 8.271 8.190 -0.008 0.000 0.424 74 R N 5.559 126.016 120.500 -0.071 0.000 2.856 74 R HA 0.803 nan 4.340 nan 0.000 0.258 74 R C -2.174 174.070 176.300 -0.093 0.000 1.066 74 R CA -3.084 52.979 56.100 -0.061 0.000 1.045 74 R CB 3.913 34.183 30.300 -0.050 0.000 1.178 74 R HN 0.436 8.646 8.270 -0.100 0.000 0.499 75 K N -0.679 119.692 120.400 -0.049 0.000 2.281 75 K HA 0.539 nan 4.320 nan 0.000 0.242 75 K C -1.258 175.346 176.600 0.006 0.000 0.971 75 K CA -2.251 54.014 56.287 -0.036 0.000 0.834 75 K CB 3.436 35.952 32.500 0.027 0.000 1.181 75 K HN 0.145 8.385 8.250 -0.016 0.000 0.435 76 S N 2.618 118.333 115.700 0.024 0.000 2.562 76 S HA -0.005 nan 4.470 nan 0.000 0.281 76 S C -0.342 174.379 174.600 0.202 0.000 1.333 76 S CA 1.456 59.744 58.200 0.146 0.000 1.052 76 S CB 0.650 63.950 63.200 0.166 0.000 0.884 76 S HN 0.476 8.789 8.310 0.005 0.000 0.506 77 R N 5.595 126.185 120.500 0.150 0.000 2.206 77 R HA 0.099 nan 4.340 nan 0.000 0.198 77 R C -0.375 175.883 176.300 -0.070 0.000 0.986 77 R CA 0.373 56.545 56.100 0.121 0.000 1.029 77 R CB 1.011 31.357 30.300 0.077 0.000 0.966 77 R HN 0.047 8.437 8.270 0.199 0.000 0.487 78 D N -1.115 119.121 120.400 -0.274 0.000 2.326 78 D HA 0.205 nan 4.640 nan 0.000 0.251 78 D C -2.161 173.577 176.300 -0.936 0.000 1.023 78 D CA -0.763 52.944 54.000 -0.487 0.000 0.966 78 D CB 2.417 42.970 40.800 -0.411 0.000 1.156 78 D HN -0.710 7.578 8.370 -0.138 0.000 0.494 79 M N 0.850 119.912 119.600 -0.898 0.000 2.146 79 M HA 0.368 nan 4.480 nan 0.000 0.357 79 M C -1.166 174.865 176.300 -0.447 0.000 1.261 79 M CA 0.615 55.405 55.300 -0.849 0.000 1.106 79 M CB 1.256 33.627 32.600 -0.381 0.000 1.612 79 M HN 0.322 8.260 8.290 -0.587 0.000 0.470 80 I N 5.435 125.827 120.570 -0.297 0.000 2.498 80 I HA 0.409 nan 4.170 nan 0.000 0.301 80 I C -1.907 174.155 176.117 -0.092 0.000 0.984 80 I CA -3.389 57.796 61.300 -0.192 0.000 1.204 80 I CB 0.777 38.787 38.000 0.017 0.000 1.362 80 I HN 0.703 8.757 8.210 -0.260 0.000 0.471 81 E N 5.304 125.454 120.200 -0.083 0.000 2.109 81 E HA 0.530 nan 4.350 nan 0.000 0.278 81 E C -1.716 174.878 176.600 -0.010 0.000 0.954 81 E CA -1.628 54.749 56.400 -0.038 0.000 0.779 81 E CB 2.205 31.876 29.700 -0.048 0.000 1.093 81 E HN 0.137 8.312 8.360 -0.122 0.112 0.401 82 L N 7.673 128.904 121.223 0.013 0.000 2.264 82 L HA 0.474 nan 4.340 nan 0.000 0.289 82 L C -2.030 174.843 176.870 0.006 0.000 1.044 82 L CA -1.324 53.530 54.840 0.023 0.000 0.807 82 L CB 2.010 44.098 42.059 0.048 0.000 1.192 82 L HN 0.838 9.078 8.230 0.017 0.000 0.425 83 G N 4.870 113.662 108.800 -0.012 0.000 2.626 83 G HA2 0.300 nan 3.960 nan 0.000 0.304 83 G HA3 0.300 nan 3.960 nan 0.000 0.304 83 G C -2.427 172.472 174.900 -0.002 0.000 1.385 83 G CA -1.085 44.009 45.100 -0.009 0.000 0.957 83 G HN -0.128 8.144 8.290 -0.030 0.000 0.504 84 V N 5.725 125.648 119.914 0.015 0.000 2.481 84 V HA 0.606 nan 4.120 nan 0.000 0.286 84 V C -0.818 175.297 176.094 0.035 0.000 1.042 84 V CA -0.899 61.416 62.300 0.026 0.000 0.928 84 V CB 1.161 33.000 31.823 0.027 0.000 0.986 84 V HN 0.405 8.605 8.190 0.016 0.000 0.462 85 I N 5.628 126.228 120.570 0.049 0.000 2.362 85 I HA 0.373 nan 4.170 nan 0.000 0.289 85 I C -1.086 175.058 176.117 0.045 0.000 0.994 85 I CA -1.130 60.204 61.300 0.057 0.000 1.158 85 I CB 0.762 38.816 38.000 0.090 0.000 1.315 85 I HN 0.406 8.647 8.210 0.053 0.000 0.451 86 N N 6.926 125.647 118.700 0.036 0.000 2.467 86 N HA 0.046 nan 4.740 nan 0.000 0.262 86 N C 1.407 176.934 175.510 0.028 0.000 1.234 86 N CA -0.325 52.743 53.050 0.029 0.000 0.952 86 N CB 0.452 38.953 38.487 0.023 0.000 1.158 86 N HN 0.492 8.893 8.380 0.035 0.000 0.463 87 R N 1.598 122.112 120.500 0.024 0.000 2.134 87 R HA -0.337 nan 4.340 nan 0.000 0.248 87 R C 0.738 177.048 176.300 0.018 0.000 1.143 87 R CA 2.889 59.001 56.100 0.020 0.000 0.957 87 R CB -0.906 29.404 30.300 0.016 0.000 0.867 87 R HN 0.513 8.797 8.270 0.022 0.000 0.441 88 D N -4.715 115.694 120.400 0.016 0.000 2.378 88 D HA -0.104 nan 4.640 nan 0.000 0.222 88 D C 0.763 177.072 176.300 0.015 0.000 0.980 88 D CA 0.228 54.237 54.000 0.014 0.000 0.907 88 D CB -0.207 40.600 40.800 0.012 0.000 0.899 88 D HN -0.272 8.108 8.370 0.016 0.000 0.527 89 G N 0.589 109.401 108.800 0.020 0.000 3.131 89 G HA2 -0.237 nan 3.960 nan 0.000 0.198 89 G HA3 -0.237 nan 3.960 nan 0.000 0.198 89 G C -0.080 174.836 174.900 0.028 0.000 1.435 89 G CA -0.208 44.905 45.100 0.023 0.000 1.016 89 G HN -0.143 8.109 8.290 0.023 0.052 0.499 90 S N 3.283 118.997 115.700 0.023 0.000 2.525 90 S HA -0.287 nan 4.470 nan 0.000 0.282 90 S C -0.999 173.618 174.600 0.028 0.000 1.324 90 S CA 1.495 59.709 58.200 0.023 0.000 1.025 90 S CB 0.785 63.996 63.200 0.019 0.000 0.820 90 S HN -0.007 8.315 8.310 0.019 0.000 0.514 91 L N 0.829 122.068 121.223 0.026 0.000 2.313 91 L HA 0.339 nan 4.340 nan 0.000 0.283 91 L C -0.538 176.345 176.870 0.022 0.000 1.013 91 L CA -1.242 53.614 54.840 0.028 0.000 0.816 91 L CB 2.758 44.834 42.059 0.028 0.000 1.236 91 L HN 0.135 8.379 8.230 0.023 0.000 0.419 92 E N 3.437 123.651 120.200 0.022 0.000 2.391 92 E HA 0.043 nan 4.350 nan 0.000 0.255 92 E C -1.058 175.552 176.600 0.017 0.000 1.187 92 E CA -0.863 55.548 56.400 0.019 0.000 0.941 92 E CB 0.823 30.535 29.700 0.020 0.000 1.010 92 E HN 0.439 8.709 8.360 0.025 0.106 0.458 93 R N -0.719 119.790 120.500 0.015 0.000 2.522 93 R HA 0.115 nan 4.340 nan 0.000 0.284 93 R C -1.866 174.442 176.300 0.013 0.000 1.032 93 R CA -1.184 54.924 56.100 0.013 0.000 1.049 93 R CB -0.700 29.607 30.300 0.013 0.000 0.956 93 R HN 0.182 8.461 8.270 0.015 0.000 0.422 94 P HA -0.036 nan 4.420 nan 0.000 0.267 94 P C -1.515 175.792 177.300 0.013 0.000 1.209 94 P CA 0.085 63.191 63.100 0.009 0.000 0.763 94 P CB 0.225 31.927 31.700 0.005 0.000 0.816 95 L N 1.650 122.883 121.223 0.017 0.000 2.370 95 L HA 0.540 nan 4.340 nan 0.000 0.266 95 L C -1.519 175.367 176.870 0.027 0.000 1.002 95 L CA -1.272 53.582 54.840 0.024 0.000 0.818 95 L CB 2.868 44.944 42.059 0.028 0.000 1.325 95 L HN 0.307 8.546 8.230 0.016 0.000 0.418 96 L N 0.672 121.916 121.223 0.036 0.000 2.334 96 L HA 0.843 nan 4.340 nan 0.000 0.273 96 L C -0.824 176.100 176.870 0.089 0.000 1.013 96 L CA -0.515 54.352 54.840 0.044 0.000 0.816 96 L CB 1.309 43.391 42.059 0.038 0.000 1.278 96 L HN 0.046 8.299 8.230 0.039 0.000 0.431 97 L N -3.972 117.320 121.223 0.115 0.000 3.119 97 L HA 0.442 nan 4.340 nan 0.000 0.283 97 L C -2.487 174.550 176.870 0.279 0.000 1.028 97 L CA -0.742 54.228 54.840 0.217 0.000 0.975 97 L CB 3.122 45.265 42.059 0.141 0.000 1.543 97 L HN 0.335 8.599 8.230 0.057 0.000 0.390 98 F N -0.946 119.020 119.950 0.027 0.000 2.359 98 F HA 0.463 nan 4.527 nan 0.000 0.369 98 F C -1.687 174.123 175.800 0.018 0.000 1.084 98 F CA -3.496 54.524 58.000 0.035 0.000 1.096 98 F CB -0.676 38.332 39.000 0.012 0.000 1.335 98 F HN 0.067 8.618 8.300 0.419 0.000 0.457 99 P HA 0.263 nan 4.420 nan 0.000 0.274 99 P C -1.641 175.601 177.300 -0.096 0.000 1.246 99 P CA -0.963 62.153 63.100 0.027 0.000 0.795 99 P CB 0.981 32.702 31.700 0.036 0.000 1.006 100 L N -1.470 119.683 121.223 -0.117 0.000 2.343 100 L HA 0.774 nan 4.340 nan 0.000 0.275 100 L C -0.936 175.770 176.870 -0.273 0.000 1.056 100 L CA -0.772 53.974 54.840 -0.157 0.000 0.804 100 L CB 1.252 43.258 42.059 -0.088 0.000 1.203 100 L HN -0.487 7.700 8.230 -0.072 0.000 0.440 101 V N -4.562 115.159 119.914 -0.321 0.000 2.760 101 V HA 0.982 nan 4.120 nan 0.000 0.309 101 V C -2.489 173.483 176.094 -0.203 0.000 1.077 101 V CA -2.392 59.684 62.300 -0.374 0.000 0.910 101 V CB 3.363 34.738 31.823 -0.747 0.000 1.008 101 V HN 0.458 8.493 8.190 -0.257 0.000 0.424 102 A N 3.797 126.538 122.820 -0.131 0.000 2.540 102 A HA 0.623 nan 4.320 nan 0.000 0.291 102 A C -1.971 175.589 177.584 -0.040 0.000 1.083 102 A CA 0.090 52.084 52.037 -0.072 0.000 0.650 102 A CB 3.146 22.111 19.000 -0.058 0.000 1.292 102 A HN -0.359 7.715 8.150 -0.126 0.000 0.435 103 M N 0.456 120.044 119.600 -0.021 0.000 3.596 103 M HA -0.021 nan 4.480 nan 0.000 0.212 103 M C -1.004 175.292 176.300 -0.006 0.000 1.519 103 M CA -0.330 54.965 55.300 -0.008 0.000 1.670 103 M CB -1.152 31.447 32.600 -0.001 0.000 1.113 103 M HN 0.584 8.862 8.290 -0.020 0.000 0.565 104 T N 5.265 119.814 114.554 -0.009 0.000 2.897 104 T HA 0.334 nan 4.350 nan 0.000 0.294 104 T C -0.906 173.794 174.700 0.002 0.000 1.004 104 T CA -2.246 59.850 62.100 -0.006 0.000 1.106 104 T CB -0.630 68.232 68.868 -0.010 0.000 0.949 104 T HN -0.199 7.970 8.240 -0.013 0.063 0.520 105 P HA 0.027 nan 4.420 nan 0.000 0.229 105 P C -1.155 176.151 177.300 0.008 0.000 1.160 105 P CA 0.884 63.988 63.100 0.006 0.000 0.777 105 P CB 0.333 32.036 31.700 0.006 0.000 0.814 106 V N -1.839 118.080 119.914 0.009 0.000 3.114 106 V HA 0.071 nan 4.120 nan 0.000 0.308 106 V C -1.811 174.293 176.094 0.015 0.000 1.168 106 V CA -1.474 60.834 62.300 0.013 0.000 1.015 106 V CB 4.090 35.920 31.823 0.012 0.000 1.050 106 V HN -0.718 7.425 8.190 0.006 0.050 0.433 107 N N 2.207 120.921 118.700 0.024 0.000 2.455 107 N HA 0.395 nan 4.740 nan 0.000 0.280 107 N C -1.289 174.236 175.510 0.025 0.000 1.055 107 N CA 0.406 53.473 53.050 0.030 0.000 0.961 107 N CB 1.218 39.734 38.487 0.049 0.000 1.121 107 N HN 0.334 8.730 8.380 0.026 0.000 0.476 108 I N -3.013 117.568 120.570 0.018 0.000 2.509 108 I HA 0.886 nan 4.170 nan 0.000 0.293 108 I C -1.872 174.255 176.117 0.017 0.000 1.020 108 I CA -1.754 59.555 61.300 0.015 0.000 1.088 108 I CB 3.187 41.190 38.000 0.004 0.000 1.267 108 I HN 0.573 8.792 8.210 0.014 0.000 0.430 109 L N 4.976 126.210 121.223 0.020 0.000 2.262 109 L HA 0.496 nan 4.340 nan 0.000 0.288 109 L C -0.263 176.615 176.870 0.013 0.000 1.035 109 L CA -1.392 53.461 54.840 0.021 0.000 0.820 109 L CB -0.257 41.817 42.059 0.026 0.000 1.204 109 L HN 0.563 8.805 8.230 0.019 0.000 0.424 110 G N 1.894 110.699 108.800 0.009 0.000 2.543 110 G HA2 0.421 nan 3.960 nan 0.000 0.290 110 G HA3 0.421 nan 3.960 nan 0.000 0.290 110 G C 0.293 175.196 174.900 0.005 0.000 1.310 110 G CA -1.211 43.890 45.100 0.002 0.000 1.025 110 G HN -0.008 8.288 8.290 0.011 0.000 0.502 111 R N -0.378 120.122 120.500 0.000 0.000 2.261 111 R HA -0.435 nan 4.340 nan 0.000 0.236 111 R C 2.388 178.691 176.300 0.005 0.000 1.141 111 R CA 3.606 59.707 56.100 0.002 0.000 1.001 111 R CB -0.208 30.091 30.300 -0.002 0.000 0.866 111 R HN 0.815 8.976 8.270 -0.004 0.107 0.468 112 D N -1.256 119.148 120.400 0.006 0.000 2.123 112 D HA -0.143 nan 4.640 nan 0.000 0.200 112 D C 1.257 177.567 176.300 0.016 0.000 0.976 112 D CA 2.499 56.505 54.000 0.010 0.000 0.831 112 D CB -1.006 39.801 40.800 0.012 0.000 0.974 112 D HN -0.384 7.934 8.370 0.004 0.055 0.469 113 C N 0.015 119.327 119.300 0.019 0.000 2.476 113 C HA -0.044 nan 4.460 nan 0.000 0.278 113 C C 1.947 176.948 174.990 0.019 0.000 1.274 113 C CA 2.757 61.788 59.018 0.023 0.000 1.713 113 C CB -1.193 26.563 27.740 0.028 0.000 2.039 113 C HN -0.560 7.681 8.230 0.017 0.000 0.484 114 L N -0.127 121.106 121.223 0.015 0.000 2.051 114 L HA -0.532 nan 4.340 nan 0.000 0.214 114 L C 1.986 178.863 176.870 0.012 0.000 1.076 114 L CA 4.057 58.905 54.840 0.013 0.000 0.758 114 L CB -0.600 41.465 42.059 0.011 0.000 0.890 114 L HN 0.052 8.291 8.230 0.014 0.000 0.433 115 Q N -1.646 118.161 119.800 0.011 0.000 2.084 115 Q HA -0.282 nan 4.340 nan 0.000 0.202 115 Q C 3.014 179.020 176.000 0.011 0.000 0.978 115 Q CA 3.277 59.085 55.803 0.009 0.000 0.844 115 Q CB -0.437 28.305 28.738 0.008 0.000 0.898 115 Q HN -0.332 7.943 8.270 0.010 0.002 0.426 116 G N 0.251 109.059 108.800 0.014 0.000 2.408 116 G HA2 -0.243 nan 3.960 nan 0.000 0.217 116 G HA3 -0.243 nan 3.960 nan 0.000 0.217 116 G C 0.496 175.405 174.900 0.014 0.000 1.150 116 G CA 1.475 46.584 45.100 0.015 0.000 0.776 116 G HN -0.589 7.615 8.290 0.015 0.094 0.542 117 L N -1.538 119.694 121.223 0.015 0.000 2.551 117 L HA -0.051 nan 4.340 nan 0.000 0.228 117 L C 0.286 177.163 176.870 0.013 0.000 1.153 117 L CA 0.068 54.917 54.840 0.015 0.000 0.851 117 L CB 0.019 42.088 42.059 0.016 0.000 0.959 117 L HN -0.481 7.759 8.230 0.016 0.000 0.451 118 G N -2.004 106.803 108.800 0.011 0.000 2.212 118 G HA2 -0.342 nan 3.960 nan 0.000 0.255 118 G HA3 -0.342 nan 3.960 nan 0.000 0.255 118 G C -0.348 174.558 174.900 0.009 0.000 1.062 118 G CA -0.081 45.025 45.100 0.010 0.000 0.815 118 G HN -0.588 7.499 8.290 0.011 0.211 0.497 119 L N 0.179 121.408 121.223 0.010 0.000 2.276 119 L HA 0.169 nan 4.340 nan 0.000 0.286 119 L C 0.047 176.922 176.870 0.008 0.000 1.061 119 L CA -0.217 54.629 54.840 0.009 0.000 0.807 119 L CB 0.689 42.755 42.059 0.011 0.000 1.177 119 L HN -0.313 7.923 8.230 0.010 0.000 0.429 120 R N 5.767 126.272 120.500 0.007 0.000 2.562 120 R HA 0.312 nan 4.340 nan 0.000 0.298 120 R C -1.454 174.850 176.300 0.007 0.000 0.961 120 R CA -1.076 55.028 56.100 0.006 0.000 0.881 120 R CB 1.195 31.499 30.300 0.006 0.000 1.159 120 R HN 0.278 8.553 8.270 0.008 0.000 0.450 121 L N 3.504 124.731 121.223 0.006 0.000 2.276 121 L HA 0.266 nan 4.340 nan 0.000 0.286 121 L C -0.678 176.196 176.870 0.006 0.000 1.061 121 L CA -0.076 54.768 54.840 0.007 0.000 0.807 121 L CB 0.524 42.587 42.059 0.006 0.000 1.177 121 L HN 0.088 8.321 8.230 0.005 0.000 0.429 122 T N 3.972 118.530 114.554 0.006 0.000 2.894 122 T HA 0.322 nan 4.350 nan 0.000 0.309 122 T C -0.550 174.153 174.700 0.006 0.000 1.208 122 T CA -0.455 61.648 62.100 0.005 0.000 1.016 122 T CB 1.523 70.394 68.868 0.005 0.000 1.192 122 T HN 0.254 8.498 8.240 0.007 0.000 0.491 123 N N 2.564 121.267 118.700 0.005 0.000 2.171 123 N HA 0.141 nan 4.740 nan 0.000 0.212 123 N C 0.490 176.003 175.510 0.004 0.000 1.184 123 N CA 0.026 53.079 53.050 0.005 0.000 0.888 123 N CB 0.032 38.521 38.487 0.004 0.000 1.038 123 N HN 0.186 8.569 8.380 0.004 0.000 0.517 124 L N 0.000 121.225 121.223 0.004 0.000 2.949 124 L HA 0.000 nan 4.340 nan 0.000 0.249 124 L CA 0.000 54.842 54.840 0.004 0.000 0.813 124 L CB 0.000 42.061 42.059 0.004 0.000 0.961 124 L HN 0.000 8.173 8.230 0.004 0.059 0.502