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 3fkz_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSGNSPS SSSNYcNQMM XXRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 E N 3.024 123.231 120.200 0.011 0.000 2.366 2 E HA 0.078 4.431 4.350 0.005 0.000 0.266 2 E C -0.282 176.332 176.600 0.023 0.000 1.015 2 E CA -0.077 56.333 56.400 0.016 0.000 0.906 2 E CB 0.609 30.318 29.700 0.014 0.000 0.979 2 E HN 0.605 nan 8.360 nan 0.000 0.443 3 T N 1.481 116.051 114.554 0.027 0.000 2.868 3 T HA 0.323 4.676 4.350 0.005 0.000 0.292 3 T C 1.222 175.950 174.700 0.046 0.000 1.028 3 T CA -0.189 61.930 62.100 0.031 0.000 1.059 3 T CB 1.625 70.511 68.868 0.029 0.000 0.991 3 T HN 0.494 nan 8.240 nan 0.000 0.531 4 A N 1.939 124.787 122.820 0.047 0.000 1.908 4 A HA 0.145 4.468 4.320 0.005 0.000 0.218 4 A C 2.695 180.341 177.584 0.103 0.000 1.181 4 A CA 1.949 54.028 52.037 0.069 0.000 0.627 4 A CB -1.589 17.442 19.000 0.052 0.000 0.818 4 A HN 1.312 nan 8.150 nan 0.000 0.445 5 A N -0.127 122.738 122.820 0.075 0.000 1.883 5 A HA 0.082 4.405 4.320 0.005 0.000 0.217 5 A C 2.519 180.193 177.584 0.149 0.000 1.186 5 A CA 2.396 54.489 52.037 0.094 0.000 0.624 5 A CB -1.071 17.956 19.000 0.045 0.000 0.822 5 A HN 1.134 nan 8.150 nan 0.000 0.444 6 A N -0.455 122.425 122.820 0.099 0.000 1.930 6 A HA -0.133 4.190 4.320 0.005 0.000 0.217 6 A C 2.122 179.756 177.584 0.083 0.000 1.175 6 A CA 1.961 54.048 52.037 0.083 0.000 0.627 6 A CB -0.426 18.603 19.000 0.047 0.000 0.815 6 A HN 0.594 nan 8.150 nan 0.000 0.443 7 K N -1.251 119.202 120.400 0.088 0.000 2.026 7 K HA -0.172 4.151 4.320 0.005 0.000 0.208 7 K C 1.829 178.487 176.600 0.097 0.000 1.048 7 K CA 1.704 58.030 56.287 0.065 0.000 0.929 7 K CB -0.390 32.151 32.500 0.069 0.000 0.713 7 K HN 0.381 nan 8.250 nan 0.000 0.439 8 F N 2.323 122.312 119.950 0.064 0.000 2.091 8 F HA -0.212 4.318 4.527 0.004 0.000 0.299 8 F C 1.791 177.660 175.800 0.115 0.000 1.103 8 F CA 1.951 60.043 58.000 0.152 0.000 1.228 8 F CB -0.058 39.020 39.000 0.129 0.000 0.984 8 F HN 0.170 nan 8.300 nan 0.000 0.477 9 E N -0.112 120.197 120.200 0.182 0.000 2.110 9 E HA -0.270 4.083 4.350 0.005 0.000 0.193 9 E C 2.293 178.836 176.600 -0.096 0.000 0.988 9 E CA 1.249 57.677 56.400 0.047 0.000 0.804 9 E CB -0.329 29.443 29.700 0.119 0.000 0.745 9 E HN 0.451 nan 8.360 nan 0.000 0.458 10 R N 1.020 121.469 120.500 -0.084 0.000 2.092 10 R HA -0.135 4.208 4.340 0.005 0.000 0.231 10 R C 2.072 178.240 176.300 -0.220 0.000 1.119 10 R CA 1.379 57.411 56.100 -0.115 0.000 0.970 10 R CB 0.132 30.387 30.300 -0.075 0.000 0.864 10 R HN 0.185 nan 8.270 nan 0.000 0.440 11 Q N -1.428 118.153 119.800 -0.365 0.000 2.269 11 Q HA -0.043 4.300 4.340 0.005 0.000 0.201 11 Q C 0.960 176.438 176.000 -0.869 0.000 0.946 11 Q CA 0.774 56.199 55.803 -0.631 0.000 0.877 11 Q CB 0.472 28.692 28.738 -0.864 0.000 0.963 11 Q HN 0.590 nan 8.270 nan 0.000 0.472 12 H N -1.682 117.122 119.070 -0.442 0.000 3.241 12 H HA 0.252 4.811 4.556 0.005 0.000 0.260 12 H C 0.125 175.248 175.328 -0.341 0.000 1.084 12 H CA -0.011 55.753 56.048 -0.473 0.000 1.203 12 H CB 0.877 30.146 29.762 -0.823 0.000 1.524 12 H HN 0.101 nan 8.280 nan 0.000 0.521 13 M N 1.505 120.987 119.600 -0.196 0.000 2.113 13 M HA 0.190 4.673 4.480 0.005 0.000 0.352 13 M C -0.399 175.872 176.300 -0.048 0.000 1.170 13 M CA -0.064 55.194 55.300 -0.070 0.000 1.053 13 M CB 1.335 33.930 32.600 -0.009 0.000 1.601 13 M HN -0.012 nan 8.290 nan 0.000 0.459 14 D N 1.512 121.898 120.400 -0.023 0.000 3.060 14 D HA 0.180 4.823 4.640 0.005 0.000 0.326 14 D C -0.770 175.528 176.300 -0.003 0.000 1.253 14 D CA 0.024 54.013 54.000 -0.018 0.000 0.737 14 D CB 0.695 41.479 40.800 -0.027 0.000 1.260 14 D HN 0.389 nan 8.370 nan 0.000 0.542 15 S N -0.105 115.600 115.700 0.007 0.000 2.593 15 S HA 0.375 4.848 4.470 0.005 0.000 0.300 15 S C 1.663 176.268 174.600 0.008 0.000 1.267 15 S CA 0.950 59.158 58.200 0.013 0.000 1.065 15 S CB 0.753 63.964 63.200 0.019 0.000 0.807 15 S HN 0.677 nan 8.310 nan 0.000 0.499 16 G N 3.136 111.942 108.800 0.009 0.000 2.189 16 G HA2 -0.319 3.644 3.960 0.005 0.000 0.267 16 G HA3 -0.319 3.644 3.960 0.005 0.000 0.267 16 G C 0.427 175.329 174.900 0.004 0.000 0.975 16 G CA 0.453 45.557 45.100 0.007 0.000 0.644 16 G HN 0.687 nan 8.290 nan 0.000 0.537 17 N N 0.670 119.371 118.700 0.001 0.000 2.321 17 N HA 0.325 5.068 4.740 0.005 0.000 0.242 17 N C 0.724 176.231 175.510 -0.005 0.000 1.141 17 N CA 0.574 53.622 53.050 -0.003 0.000 0.864 17 N CB 0.193 38.676 38.487 -0.007 0.000 1.100 17 N HN 0.306 nan 8.380 nan 0.000 0.510 18 S N 1.239 116.938 115.700 -0.002 0.000 2.558 18 S HA 0.034 4.507 4.470 0.005 0.000 0.293 18 S C -1.329 173.267 174.600 -0.006 0.000 1.292 18 S CA -0.629 57.568 58.200 -0.005 0.000 1.063 18 S CB 0.739 63.937 63.200 -0.003 0.000 0.831 18 S HN 0.368 nan 8.310 nan 0.000 0.499 19 P HA 0.037 nan 4.420 nan 0.000 0.245 19 P C 0.263 177.556 177.300 -0.012 0.000 1.212 19 P CA 0.117 63.211 63.100 -0.012 0.000 0.774 19 P CB -0.049 31.642 31.700 -0.016 0.000 0.999 20 S N 0.367 116.060 115.700 -0.012 0.000 2.575 20 S HA -0.006 4.467 4.470 0.005 0.000 0.295 20 S C 1.098 175.698 174.600 -0.000 0.000 1.267 20 S CA -0.071 58.121 58.200 -0.014 0.000 1.074 20 S CB -0.111 63.082 63.200 -0.013 0.000 0.829 20 S HN 0.064 nan 8.310 nan 0.000 0.497 21 S N 3.428 119.131 115.700 0.005 0.000 2.572 21 S HA 0.177 4.650 4.470 0.005 0.000 0.228 21 S C 0.715 175.357 174.600 0.070 0.000 0.963 21 S CA -0.162 58.059 58.200 0.036 0.000 0.939 21 S CB -0.246 62.983 63.200 0.048 0.000 0.804 21 S HN 0.756 nan 8.310 nan 0.000 0.480 22 S N 1.171 116.896 115.700 0.040 0.000 4.139 22 S HA 0.389 4.862 4.470 0.005 0.000 0.215 22 S C 0.688 175.329 174.600 0.070 0.000 1.390 22 S CA 0.280 58.516 58.200 0.060 0.000 0.885 22 S CB -0.286 62.915 63.200 0.002 0.000 1.560 22 S HN 0.450 nan 8.310 nan 0.000 0.449 23 S N 3.514 119.268 115.700 0.089 0.000 2.842 23 S HA 0.149 4.622 4.470 0.005 0.000 0.240 23 S C 0.922 175.573 174.600 0.086 0.000 0.987 23 S CA -0.029 58.215 58.200 0.074 0.000 1.166 23 S CB -0.556 62.673 63.200 0.048 0.000 0.942 23 S HN 0.562 nan 8.310 nan 0.000 0.403 24 N N -0.080 118.668 118.700 0.081 0.000 2.220 24 N HA 0.313 5.056 4.740 0.005 0.000 0.195 24 N C 0.942 176.480 175.510 0.046 0.000 1.123 24 N CA 0.294 53.380 53.050 0.061 0.000 0.874 24 N CB -0.153 38.352 38.487 0.031 0.000 0.995 24 N HN 0.551 nan 8.380 nan 0.000 0.498 25 Y N 0.493 120.785 120.300 -0.014 0.000 2.053 25 Y HA -0.387 4.166 4.550 0.005 0.000 0.277 25 Y C 2.180 178.043 175.900 -0.062 0.000 1.159 25 Y CA 2.048 60.116 58.100 -0.052 0.000 1.125 25 Y CB -0.634 37.796 38.460 -0.050 0.000 0.969 25 Y HN 0.118 nan 8.280 nan 0.000 0.492 26 c N 1.199 119.789 118.600 -0.017 0.000 2.413 26 c HA -0.243 4.330 4.570 0.005 0.000 0.277 26 c C 2.535 176.533 174.090 -0.153 0.000 1.228 26 c CA 1.495 57.764 56.329 -0.099 0.000 1.731 26 c CB -1.457 41.129 42.510 0.127 0.000 2.042 26 c HN 0.688 nan 8.230 nan 0.000 0.468 27 N N 0.556 119.276 118.700 0.033 0.000 2.094 27 N HA -0.215 4.528 4.740 0.005 0.000 0.191 27 N C 1.779 177.260 175.510 -0.049 0.000 1.023 27 N CA 1.494 54.605 53.050 0.101 0.000 0.857 27 N CB -0.813 37.745 38.487 0.118 0.000 1.013 27 N HN 0.725 nan 8.380 nan 0.000 0.426 28 Q N -0.058 119.656 119.800 -0.144 0.000 2.050 28 Q HA -0.077 4.266 4.340 0.005 0.000 0.202 28 Q C 1.709 177.550 176.000 -0.265 0.000 0.980 28 Q CA 1.160 56.853 55.803 -0.182 0.000 0.840 28 Q CB 0.077 28.694 28.738 -0.201 0.000 0.898 28 Q HN 0.190 nan 8.270 nan 0.000 0.424 29 M N -0.079 119.234 119.600 -0.479 0.000 2.156 29 M HA -0.014 4.469 4.480 0.005 0.000 0.264 29 M C 1.263 177.417 176.300 -0.243 0.000 1.067 29 M CA 0.757 55.713 55.300 -0.574 0.000 1.131 29 M CB -0.735 31.087 32.600 -1.297 0.000 1.368 29 M HN 0.240 nan 8.290 nan 0.000 0.416 34 N N 1.046 119.764 118.700 0.030 0.000 2.754 34 N HA -0.167 4.576 4.740 0.005 0.000 0.248 34 N C 0.046 175.583 175.510 0.045 0.000 1.093 34 N CA 0.857 53.929 53.050 0.037 0.000 0.699 34 N CB -0.919 37.586 38.487 0.031 0.000 1.016 34 N HN 0.309 nan 8.380 nan 0.000 0.552 35 L N -0.247 121.006 121.223 0.049 0.000 2.700 35 L HA 0.143 4.486 4.340 0.005 0.000 0.234 35 L C 1.514 178.444 176.870 0.101 0.000 1.156 35 L CA 0.903 55.773 54.840 0.050 0.000 0.946 35 L CB 0.180 42.246 42.059 0.012 0.000 1.216 35 L HN 0.237 nan 8.230 nan 0.000 0.493 36 T N -6.231 108.401 114.554 0.129 0.000 3.275 36 T HA 0.166 4.518 4.350 0.005 0.000 0.298 36 T C 1.303 176.152 174.700 0.249 0.000 0.988 36 T CA -0.483 61.742 62.100 0.208 0.000 0.936 36 T CB 0.323 69.329 68.868 0.230 0.000 1.159 36 T HN -0.087 nan 8.240 nan 0.000 0.519 37 K N 1.693 122.195 120.400 0.171 0.000 2.031 37 K HA 0.023 4.346 4.320 0.005 0.000 0.205 37 K C 1.015 177.751 176.600 0.227 0.000 1.049 37 K CA 1.383 57.778 56.287 0.180 0.000 0.939 37 K CB 0.003 32.561 32.500 0.097 0.000 0.717 37 K HN 0.419 nan 8.250 nan 0.000 0.438 38 D N 0.054 120.494 120.400 0.067 0.000 2.380 38 D HA 0.011 4.654 4.640 0.005 0.000 0.212 38 D C 0.733 176.688 176.300 -0.575 0.000 1.021 38 D CA 0.346 54.275 54.000 -0.118 0.000 0.884 38 D CB 0.687 41.439 40.800 -0.079 0.000 1.001 38 D HN 0.251 nan 8.370 nan 0.000 0.506 39 R N -1.183 119.075 120.500 -0.405 0.000 2.733 39 R HA 0.454 4.797 4.340 0.005 0.000 0.272 39 R C -1.492 174.792 176.300 -0.026 0.000 1.029 39 R CA -0.722 55.091 56.100 -0.478 0.000 0.888 39 R CB 0.512 30.643 30.300 -0.281 0.000 1.251 39 R HN -0.198 nan 8.270 nan 0.000 0.464 40 c N 2.045 120.697 118.600 0.088 0.000 2.442 40 c HA 0.256 4.829 4.570 0.005 0.000 0.362 40 c C 0.479 174.670 174.090 0.169 0.000 1.242 40 c CA -0.265 56.181 56.329 0.193 0.000 1.741 40 c CB -0.308 42.264 42.510 0.103 0.000 2.378 40 c HN 0.742 nan 8.230 nan 0.000 0.549 41 K N 5.359 125.888 120.400 0.214 0.000 2.447 41 K HA 0.046 4.369 4.320 0.005 0.000 0.281 41 K C -1.496 175.240 176.600 0.226 0.000 1.031 41 K CA -0.598 55.775 56.287 0.144 0.000 1.019 41 K CB 0.731 33.277 32.500 0.077 0.000 0.918 41 K HN 0.344 nan 8.250 nan 0.000 0.476 42 P HA -0.127 nan 4.420 nan 0.000 0.216 42 P C -0.524 176.879 177.300 0.172 0.000 1.153 42 P CA 0.648 63.831 63.100 0.139 0.000 0.848 42 P CB 0.290 32.031 31.700 0.068 0.000 0.787 43 V N -1.294 118.679 119.914 0.098 0.000 2.888 43 V HA 0.532 4.655 4.120 0.005 0.000 0.309 43 V C -0.869 175.187 176.094 -0.064 0.000 1.114 43 V CA -0.625 61.702 62.300 0.046 0.000 0.940 43 V CB 2.160 34.000 31.823 0.029 0.000 1.021 43 V HN -0.040 nan 8.190 nan 0.000 0.426 44 N N 0.543 119.148 118.700 -0.160 0.000 2.504 44 N HA 0.622 5.365 4.740 0.005 0.000 0.268 44 N C -1.349 173.862 175.510 -0.497 0.000 1.184 44 N CA -0.262 52.574 53.050 -0.356 0.000 0.875 44 N CB 2.468 40.699 38.487 -0.427 0.000 1.630 44 N HN 0.672 nan 8.380 nan 0.000 0.486 45 T N 2.071 116.159 114.554 -0.777 0.000 2.856 45 T HA 0.561 4.914 4.350 0.005 0.000 0.283 45 T C -1.179 172.906 174.700 -1.024 0.000 1.008 45 T CA -0.176 61.412 62.100 -0.854 0.000 0.997 45 T CB 0.352 68.464 68.868 -1.259 0.000 0.992 45 T HN 0.248 nan 8.240 nan 0.000 0.454 46 F N 1.525 121.263 119.950 -0.352 0.000 2.469 46 F HA 0.618 5.148 4.527 0.005 0.000 0.332 46 F C -0.030 175.499 175.800 -0.452 0.000 1.103 46 F CA -0.967 56.861 58.000 -0.286 0.000 0.979 46 F CB 1.568 40.541 39.000 -0.045 0.000 1.137 46 F HN 0.172 nan 8.300 nan 0.000 0.463 47 V N 3.401 123.200 119.914 -0.192 0.000 2.459 47 V HA 0.249 4.372 4.120 0.005 0.000 0.295 47 V C 0.184 176.125 176.094 -0.255 0.000 1.029 47 V CA -0.707 61.453 62.300 -0.233 0.000 0.874 47 V CB 1.413 33.234 31.823 -0.003 0.000 0.985 47 V HN 0.729 nan 8.190 nan 0.000 0.438 48 H N 1.465 120.573 119.070 0.064 0.000 2.520 48 H HA 0.335 4.894 4.556 0.004 0.000 0.284 48 H C 0.419 175.765 175.328 0.030 0.000 1.037 48 H CA -0.212 55.858 56.048 0.037 0.000 1.168 48 H CB 0.539 30.297 29.762 -0.006 0.000 1.497 48 H HN 0.574 nan 8.280 nan 0.000 0.547 49 E N 1.234 121.489 120.200 0.091 0.000 2.292 49 E HA 0.170 4.523 4.350 0.005 0.000 0.258 49 E C 0.623 177.260 176.600 0.061 0.000 1.115 49 E CA -0.417 56.025 56.400 0.069 0.000 0.929 49 E CB 1.059 30.789 29.700 0.050 0.000 1.161 49 E HN 0.218 nan 8.360 nan 0.000 0.453 50 S N -0.030 115.699 115.700 0.048 0.000 2.593 50 S HA 0.025 4.498 4.470 0.005 0.000 0.269 50 S C 1.128 175.750 174.600 0.038 0.000 1.334 50 S CA -0.586 57.639 58.200 0.042 0.000 1.015 50 S CB 0.589 63.809 63.200 0.033 0.000 0.912 50 S HN 0.486 nan 8.310 nan 0.000 0.541 51 L N 1.945 123.189 121.223 0.035 0.000 2.131 51 L HA 0.075 4.418 4.340 0.005 0.000 0.210 51 L C 2.505 179.388 176.870 0.021 0.000 1.092 51 L CA 2.217 57.075 54.840 0.030 0.000 0.759 51 L CB -1.506 40.570 42.059 0.028 0.000 0.903 51 L HN 0.934 nan 8.230 nan 0.000 0.435 52 A N -0.704 122.129 122.820 0.021 0.000 1.908 52 A HA -0.227 4.096 4.320 0.005 0.000 0.218 52 A C 1.996 179.591 177.584 0.017 0.000 1.181 52 A CA 2.001 54.049 52.037 0.017 0.000 0.627 52 A CB -0.799 18.213 19.000 0.019 0.000 0.818 52 A HN 0.526 nan 8.150 nan 0.000 0.445 53 D N -0.695 119.719 120.400 0.023 0.000 2.183 53 D HA -0.038 4.604 4.640 0.005 0.000 0.203 53 D C 2.017 178.327 176.300 0.015 0.000 0.969 53 D CA 1.017 55.032 54.000 0.024 0.000 0.842 53 D CB -0.209 40.610 40.800 0.031 0.000 0.957 53 D HN 0.210 nan 8.370 nan 0.000 0.484 54 V N 0.756 120.679 119.914 0.015 0.000 2.379 54 V HA -0.220 3.903 4.120 0.005 0.000 0.245 54 V C 2.367 178.450 176.094 -0.018 0.000 1.044 54 V CA 1.486 63.790 62.300 0.006 0.000 1.036 54 V CB -0.393 31.445 31.823 0.025 0.000 0.664 54 V HN 0.163 nan 8.190 nan 0.000 0.453 55 Q N -0.138 119.654 119.800 -0.013 0.000 2.170 55 Q HA -0.166 4.177 4.340 0.005 0.000 0.203 55 Q C 2.327 178.303 176.000 -0.041 0.000 0.976 55 Q CA 1.695 57.480 55.803 -0.031 0.000 0.858 55 Q CB -0.423 28.306 28.738 -0.015 0.000 0.907 55 Q HN 0.675 nan 8.270 nan 0.000 0.433 56 A N 0.285 123.092 122.820 -0.022 0.000 2.019 56 A HA -0.125 4.198 4.320 0.005 0.000 0.219 56 A C 2.240 179.795 177.584 -0.048 0.000 1.164 56 A CA 1.027 53.052 52.037 -0.019 0.000 0.644 56 A CB -0.538 18.468 19.000 0.010 0.000 0.805 56 A HN 0.227 nan 8.150 nan 0.000 0.449 57 V N -0.824 119.053 119.914 -0.063 0.000 2.546 57 V HA -0.342 3.781 4.120 0.005 0.000 0.254 57 V C 2.362 178.368 176.094 -0.146 0.000 1.076 57 V CA 1.887 64.131 62.300 -0.094 0.000 1.087 57 V CB -1.239 30.534 31.823 -0.084 0.000 0.674 57 V HN 0.719 nan 8.190 nan 0.000 0.470 58 c N -0.598 117.878 118.600 -0.206 0.000 2.449 58 c HA -0.040 4.533 4.570 0.005 0.000 0.283 58 c C 2.615 176.403 174.090 -0.504 0.000 1.453 58 c CA 1.033 57.093 56.329 -0.448 0.000 1.779 58 c CB -1.285 41.029 42.510 -0.327 0.000 1.779 58 c HN 0.540 nan 8.230 nan 0.000 0.546 59 S N -0.544 115.021 115.700 -0.225 0.000 2.557 59 S HA 0.100 4.573 4.470 0.005 0.000 0.223 59 S C 1.143 175.735 174.600 -0.014 0.000 0.969 59 S CA 0.064 58.200 58.200 -0.105 0.000 0.927 59 S CB 0.120 63.310 63.200 -0.017 0.000 0.806 59 S HN 0.692 nan 8.310 nan 0.000 0.489 60 Q N 0.906 120.663 119.800 -0.073 0.000 3.076 60 Q HA 0.336 4.679 4.340 0.005 0.000 0.212 60 Q C -0.016 175.929 176.000 -0.092 0.000 1.168 60 Q CA -0.494 55.207 55.803 -0.170 0.000 0.333 60 Q CB 0.075 28.477 28.738 -0.559 0.000 5.777 60 Q HN -0.064 nan 8.270 nan 0.000 0.315 61 K N 2.306 122.476 120.400 -0.383 0.000 2.284 61 K HA 0.069 4.392 4.320 0.005 0.000 0.287 61 K C -0.588 176.005 176.600 -0.012 0.000 1.081 61 K CA -0.003 56.221 56.287 -0.105 0.000 0.910 61 K CB 0.166 32.557 32.500 -0.181 0.000 1.088 61 K HN 0.334 nan 8.250 nan 0.000 0.478 62 N N 3.951 122.664 118.700 0.020 0.000 2.483 62 N HA 0.121 4.864 4.740 0.005 0.000 0.264 62 N C -0.790 174.595 175.510 -0.207 0.000 1.197 62 N CA -0.027 52.861 53.050 -0.270 0.000 0.927 62 N CB 0.598 38.964 38.487 -0.202 0.000 1.065 62 N HN 0.366 nan 8.380 nan 0.000 0.461 63 V N 0.065 119.817 119.914 -0.270 0.000 3.159 63 V HA 0.760 4.883 4.120 0.005 0.000 0.308 63 V C -0.115 175.874 176.094 -0.174 0.000 1.190 63 V CA -1.302 60.897 62.300 -0.169 0.000 1.037 63 V CB 0.923 32.667 31.823 -0.132 0.000 1.060 63 V HN 0.714 nan 8.190 nan 0.000 0.437 64 A N 0.826 123.577 122.820 -0.115 0.000 2.477 64 A HA 0.505 4.828 4.320 0.005 0.000 0.246 64 A C 0.487 178.019 177.584 -0.085 0.000 1.078 64 A CA -0.010 51.970 52.037 -0.095 0.000 0.770 64 A CB -0.307 18.657 19.000 -0.061 0.000 1.011 64 A HN 1.182 nan 8.150 nan 0.000 0.494 65 c N 2.301 120.857 118.600 -0.074 0.000 2.656 65 c HA 0.196 4.769 4.570 0.005 0.000 0.391 65 c C 1.976 176.054 174.090 -0.021 0.000 1.300 65 c CA -0.585 55.719 56.329 -0.042 0.000 2.302 65 c CB 0.366 42.862 42.510 -0.024 0.000 2.655 65 c HN 1.000 nan 8.230 nan 0.000 0.656 66 K N 2.525 122.928 120.400 0.005 0.000 2.074 66 K HA -0.137 4.186 4.320 0.005 0.000 0.209 66 K C 1.519 178.121 176.600 0.002 0.000 1.048 66 K CA 1.802 58.096 56.287 0.012 0.000 0.926 66 K CB -0.534 31.991 32.500 0.042 0.000 0.713 66 K HN 0.850 nan 8.250 nan 0.000 0.444 67 N N -0.663 118.035 118.700 -0.002 0.000 2.434 67 N HA 0.021 4.764 4.740 0.005 0.000 0.196 67 N C 0.923 176.421 175.510 -0.021 0.000 1.183 67 N CA 0.967 54.007 53.050 -0.016 0.000 0.849 67 N CB 0.138 38.605 38.487 -0.033 0.000 0.992 67 N HN 0.210 nan 8.380 nan 0.000 0.460 68 G N -0.716 108.070 108.800 -0.022 0.000 2.205 68 G HA2 -0.332 3.631 3.960 0.005 0.000 0.261 68 G HA3 -0.332 3.631 3.960 0.005 0.000 0.261 68 G C -0.131 174.750 174.900 -0.031 0.000 0.980 68 G CA 0.345 45.429 45.100 -0.026 0.000 0.632 68 G HN 0.543 nan 8.290 nan 0.000 0.533 69 Q N 0.066 119.847 119.800 -0.032 0.000 2.492 69 Q HA 0.447 4.790 4.340 0.005 0.000 0.238 69 Q C 1.575 177.547 176.000 -0.046 0.000 1.045 69 Q CA 0.735 56.519 55.803 -0.031 0.000 0.934 69 Q CB 0.403 29.125 28.738 -0.027 0.000 1.276 69 Q HN 0.496 nan 8.270 nan 0.000 0.521 70 T N -2.806 111.724 114.554 -0.040 0.000 3.105 70 T HA 0.023 4.376 4.350 0.005 0.000 0.253 70 T C 0.460 175.099 174.700 -0.102 0.000 1.047 70 T CA -0.262 61.796 62.100 -0.071 0.000 0.944 70 T CB -0.123 68.720 68.868 -0.042 0.000 1.016 70 T HN 0.608 nan 8.240 nan 0.000 0.544 71 N N 0.666 119.336 118.700 -0.050 0.000 2.451 71 N HA 0.177 4.920 4.740 0.005 0.000 0.264 71 N C -0.664 174.798 175.510 -0.079 0.000 1.167 71 N CA -0.529 52.534 53.050 0.022 0.000 0.898 71 N CB -0.833 37.752 38.487 0.163 0.000 1.176 71 N HN 0.271 nan 8.380 nan 0.000 0.507 72 c N 0.772 119.185 118.600 -0.312 0.000 2.376 72 c HA 0.600 5.173 4.570 0.005 0.000 0.335 72 c C -0.746 172.999 174.090 -0.575 0.000 1.229 72 c CA -0.441 55.731 56.329 -0.263 0.000 1.867 72 c CB -0.384 42.026 42.510 -0.165 0.000 2.319 72 c HN 0.430 nan 8.230 nan 0.000 0.515 73 Y N 0.826 121.058 120.300 -0.113 0.000 2.512 73 Y HA 0.539 5.092 4.550 0.005 0.000 0.348 73 Y C -0.037 175.754 175.900 -0.183 0.000 0.990 73 Y CA -0.609 57.414 58.100 -0.129 0.000 1.033 73 Y CB 1.170 39.566 38.460 -0.107 0.000 1.259 73 Y HN 0.597 nan 8.280 nan 0.000 0.461 74 Q N 1.732 121.485 119.800 -0.080 0.000 2.316 74 Q HA 0.523 4.866 4.340 0.005 0.000 0.264 74 Q C -0.710 175.164 176.000 -0.210 0.000 0.987 74 Q CA -0.890 54.830 55.803 -0.138 0.000 0.852 74 Q CB 1.401 30.056 28.738 -0.138 0.000 1.287 74 Q HN 0.819 nan 8.270 nan 0.000 0.448 75 S N 2.894 118.523 115.700 -0.119 0.000 2.549 75 S HA 0.075 4.548 4.470 0.005 0.000 0.279 75 S C 0.378 174.969 174.600 -0.015 0.000 1.321 75 S CA -0.329 57.810 58.200 -0.101 0.000 1.054 75 S CB 0.378 63.581 63.200 0.006 0.000 0.899 75 S HN 0.664 nan 8.310 nan 0.000 0.497 76 Y N 2.311 122.675 120.300 0.107 0.000 2.200 76 Y HA 0.057 4.609 4.550 0.004 0.000 0.290 76 Y C 1.804 177.837 175.900 0.221 0.000 1.137 76 Y CA 0.657 58.821 58.100 0.105 0.000 1.163 76 Y CB -0.581 37.917 38.460 0.063 0.000 0.988 76 Y HN 0.573 nan 8.280 nan 0.000 0.518 77 S N -0.362 115.529 115.700 0.319 0.000 2.654 77 S HA 0.320 4.793 4.470 0.005 0.000 0.283 77 S C 0.305 174.954 174.600 0.080 0.000 1.180 77 S CA -0.642 57.679 58.200 0.202 0.000 1.021 77 S CB 1.003 64.273 63.200 0.117 0.000 1.018 77 S HN 0.335 nan 8.310 nan 0.000 0.532 78 T N 0.347 114.802 114.554 -0.166 0.000 2.828 78 T HA 0.593 4.946 4.350 0.005 0.000 0.290 78 T C -0.163 174.471 174.700 -0.111 0.000 1.019 78 T CA -0.488 61.399 62.100 -0.355 0.000 1.031 78 T CB 0.130 68.769 68.868 -0.381 0.000 1.001 78 T HN 0.478 nan 8.240 nan 0.000 0.531 79 M N 1.382 120.936 119.600 -0.077 0.000 2.572 79 M HA 0.386 4.869 4.480 0.005 0.000 0.299 79 M C 0.044 176.346 176.300 0.002 0.000 1.205 79 M CA -0.938 54.356 55.300 -0.011 0.000 0.876 79 M CB 2.592 35.203 32.600 0.018 0.000 1.728 79 M HN 0.757 nan 8.290 nan 0.000 0.458 80 S N 2.980 118.701 115.700 0.036 0.000 2.481 80 S HA 0.604 5.077 4.470 0.005 0.000 0.276 80 S C -0.668 173.979 174.600 0.079 0.000 1.247 80 S CA -0.537 57.710 58.200 0.079 0.000 1.053 80 S CB -0.334 62.939 63.200 0.122 0.000 0.925 80 S HN 0.549 nan 8.310 nan 0.000 0.491 81 I N 1.599 122.210 120.570 0.069 0.000 3.095 81 I HA 0.713 4.886 4.170 0.005 0.000 0.310 81 I C -1.023 175.116 176.117 0.037 0.000 1.196 81 I CA -0.840 60.431 61.300 -0.048 0.000 0.985 81 I CB 2.464 40.431 38.000 -0.055 0.000 1.250 81 I HN 0.352 nan 8.210 nan 0.000 0.446 82 T N 1.496 116.049 114.554 -0.002 0.000 2.881 82 T HA 0.376 4.729 4.350 0.005 0.000 0.291 82 T C -1.220 173.533 174.700 0.089 0.000 0.990 82 T CA -0.415 61.760 62.100 0.124 0.000 0.976 82 T CB 1.172 70.188 68.868 0.247 0.000 0.970 82 T HN 0.512 nan 8.240 nan 0.000 0.438 83 D N 1.687 122.121 120.400 0.057 0.000 2.177 83 D HA 0.441 5.084 4.640 0.005 0.000 0.247 83 D C -0.497 175.854 176.300 0.085 0.000 1.063 83 D CA -0.258 53.749 54.000 0.011 0.000 0.867 83 D CB 1.342 42.145 40.800 0.005 0.000 1.168 83 D HN 0.504 nan 8.370 nan 0.000 0.445 84 c N 3.122 121.753 118.600 0.051 0.000 2.345 84 c HA 0.545 5.118 4.570 0.005 0.000 0.323 84 c C 0.194 174.374 174.090 0.150 0.000 1.276 84 c CA -0.856 55.535 56.329 0.103 0.000 1.543 84 c CB 0.431 42.935 42.510 -0.010 0.000 2.211 84 c HN 0.388 nan 8.230 nan 0.000 0.493 85 R N 1.804 122.451 120.500 0.246 0.000 2.686 85 R HA 0.409 4.751 4.340 0.005 0.000 0.286 85 R C -0.614 175.840 176.300 0.256 0.000 0.969 85 R CA -0.610 55.631 56.100 0.234 0.000 0.898 85 R CB 1.842 32.213 30.300 0.119 0.000 1.183 85 R HN 0.719 nan 8.270 nan 0.000 0.456 86 E N 2.020 122.297 120.200 0.129 0.000 2.452 86 E HA -0.032 4.321 4.350 0.005 0.000 0.261 86 E C 0.344 176.893 176.600 -0.086 0.000 0.987 86 E CA 0.538 56.836 56.400 -0.171 0.000 0.926 86 E CB 0.833 30.436 29.700 -0.161 0.000 0.934 86 E HN 0.526 nan 8.360 nan 0.000 0.452 87 T N -0.314 114.166 114.554 -0.124 0.000 2.770 87 T HA 0.232 4.585 4.350 0.005 0.000 0.281 87 T C 1.319 175.988 174.700 -0.052 0.000 0.981 87 T CA -0.334 61.734 62.100 -0.053 0.000 0.955 87 T CB 1.227 70.070 68.868 -0.043 0.000 1.060 87 T HN 0.458 nan 8.240 nan 0.000 0.531 88 G N 0.005 108.789 108.800 -0.028 0.000 2.421 88 G HA2 -0.087 3.876 3.960 0.005 0.000 0.217 88 G HA3 -0.087 3.876 3.960 0.005 0.000 0.217 88 G C 1.562 176.445 174.900 -0.029 0.000 1.143 88 G CA 0.684 45.770 45.100 -0.023 0.000 0.784 88 G HN 0.955 nan 8.290 nan 0.000 0.541 89 S N -0.442 115.238 115.700 -0.034 0.000 2.605 89 S HA 0.288 4.761 4.470 0.005 0.000 0.217 89 S C 1.000 175.570 174.600 -0.050 0.000 0.958 89 S CA 0.301 58.480 58.200 -0.034 0.000 0.919 89 S CB 0.079 63.263 63.200 -0.026 0.000 0.780 89 S HN 0.180 nan 8.310 nan 0.000 0.507 90 S N 1.898 117.552 115.700 -0.077 0.000 2.528 90 S HA 0.389 4.862 4.470 0.005 0.000 0.277 90 S C -0.483 174.079 174.600 -0.064 0.000 1.297 90 S CA -0.402 57.732 58.200 -0.110 0.000 1.052 90 S CB 0.338 63.408 63.200 -0.216 0.000 0.917 90 S HN 0.516 nan 8.310 nan 0.000 0.492 91 K N 4.422 124.797 120.400 -0.041 0.000 2.656 91 K HA 0.090 4.413 4.320 0.005 0.000 0.253 91 K C -1.486 175.138 176.600 0.040 0.000 1.002 91 K CA -0.638 55.654 56.287 0.008 0.000 0.880 91 K CB 0.886 33.387 32.500 0.000 0.000 1.232 91 K HN 0.787 nan 8.250 nan 0.000 0.456 92 Y N 5.971 126.251 120.300 -0.034 0.000 2.904 92 Y HA -0.043 4.510 4.550 0.005 0.000 0.336 92 Y C -1.402 174.491 175.900 -0.011 0.000 1.263 92 Y CA -0.140 57.950 58.100 -0.017 0.000 1.547 92 Y CB 0.787 39.244 38.460 -0.006 0.000 1.272 92 Y HN 0.493 nan 8.280 nan 0.000 0.596 93 P HA 0.090 nan 4.420 nan 0.000 0.261 93 P C -1.153 175.944 177.300 -0.339 0.000 1.352 93 P CA 0.324 62.822 63.100 -1.004 0.000 0.891 93 P CB -0.045 30.978 31.700 -1.129 0.000 1.383 94 N N 0.070 118.660 118.700 -0.183 0.000 3.083 94 N HA 0.161 4.904 4.740 0.005 0.000 0.260 94 N C -0.295 175.175 175.510 -0.068 0.000 1.163 94 N CA -0.401 52.590 53.050 -0.098 0.000 1.060 94 N CB -0.125 38.315 38.487 -0.078 0.000 1.345 94 N HN 0.068 nan 8.380 nan 0.000 0.515 95 c N 1.490 120.066 118.600 -0.040 0.000 2.657 95 c HA 0.648 5.221 4.570 0.005 0.000 0.404 95 c C 0.905 174.908 174.090 -0.146 0.000 1.291 95 c CA -0.403 55.875 56.329 -0.084 0.000 2.218 95 c CB -0.511 42.034 42.510 0.058 0.000 2.687 95 c HN 0.641 nan 8.230 nan 0.000 0.634 96 A N 2.184 124.788 122.820 -0.361 0.000 2.488 96 A HA 0.773 5.096 4.320 0.005 0.000 0.298 96 A C -1.645 175.674 177.584 -0.442 0.000 1.044 96 A CA -0.369 51.528 52.037 -0.234 0.000 0.693 96 A CB 0.755 19.684 19.000 -0.119 0.000 1.272 96 A HN 0.769 nan 8.150 nan 0.000 0.402 97 Y N 0.550 120.869 120.300 0.033 0.000 2.512 97 Y HA 0.593 5.145 4.550 0.004 0.000 0.348 97 Y C 0.184 176.114 175.900 0.050 0.000 0.990 97 Y CA -0.662 57.464 58.100 0.044 0.000 1.033 97 Y CB 2.381 40.874 38.460 0.055 0.000 1.259 97 Y HN 0.703 nan 8.280 nan 0.000 0.461 98 K N 1.287 121.813 120.400 0.211 0.000 2.183 98 K HA 0.482 4.805 4.320 0.005 0.000 0.274 98 K C -0.963 175.739 176.600 0.170 0.000 1.009 98 K CA -0.371 56.004 56.287 0.147 0.000 0.888 98 K CB 0.843 33.402 32.500 0.098 0.000 1.078 98 K HN 0.709 nan 8.250 nan 0.000 0.459 99 T N 2.866 117.513 114.554 0.155 0.000 2.771 99 T HA 0.239 4.592 4.350 0.005 0.000 0.291 99 T C -0.750 174.015 174.700 0.108 0.000 0.954 99 T CA -0.271 61.929 62.100 0.167 0.000 1.045 99 T CB 1.209 70.192 68.868 0.192 0.000 0.917 99 T HN 0.519 nan 8.240 nan 0.000 0.484 100 T N 4.408 119.021 114.554 0.098 0.000 2.985 100 T HA 0.288 4.640 4.350 0.005 0.000 0.315 100 T C -0.197 174.533 174.700 0.049 0.000 1.001 100 T CA -0.766 61.371 62.100 0.062 0.000 1.016 100 T CB 1.106 70.008 68.868 0.057 0.000 0.993 100 T HN 0.508 nan 8.240 nan 0.000 0.454 101 Q N 1.559 121.375 119.800 0.027 0.000 2.306 101 Q HA 0.791 5.134 4.340 0.005 0.000 0.241 101 Q C -0.206 175.807 176.000 0.022 0.000 0.948 101 Q CA -0.693 55.122 55.803 0.020 0.000 0.886 101 Q CB 1.386 30.116 28.738 -0.015 0.000 1.227 101 Q HN 0.821 nan 8.270 nan 0.000 0.457 102 A N 1.850 124.686 122.820 0.027 0.000 2.566 102 A HA 0.540 4.863 4.320 0.005 0.000 0.290 102 A C -1.688 175.904 177.584 0.014 0.000 1.071 102 A CA -0.910 51.138 52.037 0.019 0.000 0.658 102 A CB 1.294 20.308 19.000 0.023 0.000 1.285 102 A HN 0.777 nan 8.150 nan 0.000 0.427 103 N N 0.222 118.919 118.700 -0.005 0.000 2.483 103 N HA 0.617 5.359 4.740 0.005 0.000 0.267 103 N C -1.054 174.413 175.510 -0.070 0.000 0.998 103 N CA -0.283 52.748 53.050 -0.031 0.000 0.918 103 N CB 1.618 40.084 38.487 -0.034 0.000 1.215 103 N HN 0.561 nan 8.380 nan 0.000 0.500 104 K N 0.300 120.650 120.400 -0.084 0.000 2.533 104 K HA 0.390 4.713 4.320 0.005 0.000 0.272 104 K C -1.280 175.231 176.600 -0.149 0.000 0.985 104 K CA -0.816 55.401 56.287 -0.115 0.000 0.876 104 K CB 1.466 33.976 32.500 0.017 0.000 1.452 104 K HN 0.437 nan 8.250 nan 0.000 0.439 105 H N 1.402 120.488 119.070 0.026 0.000 2.690 105 H HA 0.240 4.798 4.556 0.004 0.000 0.314 105 H C -0.056 175.258 175.328 -0.023 0.000 1.069 105 H CA -0.053 55.996 56.048 0.001 0.000 1.436 105 H CB 0.486 30.244 29.762 -0.007 0.000 1.462 105 H HN 0.285 nan 8.280 nan 0.000 0.511 106 I N 3.447 124.041 120.570 0.041 0.000 2.677 106 I HA 0.180 4.353 4.170 0.005 0.000 0.305 106 I C 0.453 176.429 176.117 -0.236 0.000 0.988 106 I CA -0.369 60.873 61.300 -0.096 0.000 1.260 106 I CB 1.052 39.004 38.000 -0.079 0.000 1.410 106 I HN 0.370 nan 8.210 nan 0.000 0.523 107 I N 5.434 125.713 120.570 -0.485 0.000 2.447 107 I HA 0.381 4.554 4.170 0.005 0.000 0.287 107 I C -0.824 174.959 176.117 -0.557 0.000 1.023 107 I CA -0.746 60.319 61.300 -0.392 0.000 1.083 107 I CB 1.693 39.539 38.000 -0.256 0.000 1.245 107 I HN 0.224 nan 8.210 nan 0.000 0.434 108 V N 2.543 122.255 119.914 -0.337 0.000 2.914 108 V HA 0.934 5.057 4.120 0.005 0.000 0.314 108 V C -0.093 175.945 176.094 -0.093 0.000 1.084 108 V CA -0.740 61.387 62.300 -0.288 0.000 0.963 108 V CB 1.768 33.451 31.823 -0.234 0.000 1.025 108 V HN 0.741 nan 8.190 nan 0.000 0.432 109 A N 1.911 124.713 122.820 -0.029 0.000 2.290 109 A HA 0.763 5.086 4.320 0.005 0.000 0.310 109 A C -0.106 177.452 177.584 -0.043 0.000 1.202 109 A CA -0.327 51.730 52.037 0.033 0.000 0.837 109 A CB 0.423 19.489 19.000 0.111 0.000 1.139 109 A HN 1.140 nan 8.150 nan 0.000 0.509 110 c N 1.533 120.055 118.600 -0.130 0.000 2.493 110 c HA 0.904 5.477 4.570 0.005 0.000 0.326 110 c C 0.008 173.783 174.090 -0.524 0.000 1.200 110 c CA -0.400 55.650 56.329 -0.464 0.000 1.739 110 c CB 0.976 42.923 42.510 -0.939 0.000 2.300 110 c HN 0.999 nan 8.230 nan 0.000 0.500 111 E N 0.940 120.884 120.200 -0.427 0.000 2.423 111 E HA 0.570 4.923 4.350 0.005 0.000 0.280 111 E C -0.262 176.372 176.600 0.057 0.000 1.030 111 E CA 0.051 56.403 56.400 -0.080 0.000 0.812 111 E CB 1.507 31.207 29.700 0.000 0.000 1.313 111 E HN 1.598 nan 8.360 nan 0.000 0.456 112 G N 1.347 110.261 108.800 0.191 0.000 2.725 112 G HA2 -0.207 3.756 3.960 0.005 0.000 0.220 112 G HA3 -0.207 3.756 3.960 0.005 0.000 0.220 112 G C -0.965 174.043 174.900 0.180 0.000 1.357 112 G CA -0.176 45.011 45.100 0.144 0.000 0.866 112 G HN 0.852 nan 8.290 nan 0.000 0.548 113 N N 0.852 119.613 118.700 0.100 0.000 2.519 113 N HA 0.600 5.343 4.740 0.005 0.000 0.286 113 N C -1.740 173.801 175.510 0.052 0.000 1.079 113 N CA -1.014 52.084 53.050 0.079 0.000 0.878 113 N CB 1.281 39.796 38.487 0.047 0.000 1.375 113 N HN 0.726 nan 8.380 nan 0.000 0.514 114 P HA -0.058 nan 4.420 nan 0.000 0.267 114 P C -1.149 176.228 177.300 0.128 0.000 1.201 114 P CA 0.094 63.237 63.100 0.072 0.000 0.775 114 P CB 0.425 32.152 31.700 0.046 0.000 0.854 115 Y N 2.530 122.811 120.300 -0.031 0.000 2.585 115 Y HA 0.316 4.869 4.550 0.005 0.000 0.354 115 Y C 0.246 176.114 175.900 -0.053 0.000 1.024 115 Y CA -0.530 57.544 58.100 -0.044 0.000 1.321 115 Y CB -0.335 38.080 38.460 -0.074 0.000 1.151 115 Y HN 0.219 nan 8.280 nan 0.000 0.525 116 V N 4.118 123.949 119.914 -0.138 0.000 3.074 116 V HA 0.748 4.871 4.120 0.005 0.000 0.314 116 V C -2.906 173.071 176.094 -0.195 0.000 1.117 116 V CA -3.385 58.829 62.300 -0.143 0.000 1.014 116 V CB 1.970 33.763 31.823 -0.050 0.000 1.057 116 V HN 0.456 nan 8.190 nan 0.000 0.438 117 P HA 0.267 nan 4.420 nan 0.000 0.267 117 P C 0.482 177.750 177.300 -0.053 0.000 1.209 117 P CA 0.252 63.288 63.100 -0.106 0.000 0.763 117 P CB 0.992 32.650 31.700 -0.071 0.000 0.816 118 V N -0.122 119.775 119.914 -0.028 0.000 3.548 118 V HA 0.365 4.488 4.120 0.005 0.000 0.279 118 V C 0.087 176.246 176.094 0.108 0.000 1.446 118 V CA 0.365 62.678 62.300 0.022 0.000 1.023 118 V CB -0.724 31.102 31.823 0.004 0.000 0.820 118 V HN 0.549 nan 8.190 nan 0.000 0.438 119 H N -0.272 118.783 119.070 -0.025 0.000 3.029 119 H HA 0.571 5.130 4.556 0.005 0.000 0.358 119 H C -1.927 173.411 175.328 0.016 0.000 1.129 119 H CA -1.011 55.039 56.048 0.003 0.000 1.230 119 H CB 1.897 31.651 29.762 -0.014 0.000 1.827 119 H HN 0.124 nan 8.280 nan 0.000 0.530 120 F N 4.704 124.299 119.950 -0.592 0.000 2.375 120 F HA 0.210 4.740 4.527 0.004 0.000 0.362 120 F C 0.630 175.965 175.800 -0.774 0.000 1.129 120 F CA -0.231 57.472 58.000 -0.496 0.000 1.154 120 F CB 0.712 39.514 39.000 -0.330 0.000 1.205 120 F HN 0.776 nan 8.300 nan 0.000 0.513 121 D N 3.541 123.551 120.400 -0.650 0.000 2.162 121 D HA 0.298 4.941 4.640 0.005 0.000 0.205 121 D C 0.095 176.334 176.300 -0.101 0.000 0.964 121 D CA 1.392 55.208 54.000 -0.306 0.000 0.847 121 D CB 0.397 41.116 40.800 -0.135 0.000 0.988 121 D HN 0.602 nan 8.370 nan 0.000 0.480 122 A N -1.399 121.302 122.820 -0.198 0.000 2.456 122 A HA 0.548 4.871 4.320 0.005 0.000 0.294 122 A C -1.450 176.127 177.584 -0.012 0.000 1.057 122 A CA -0.206 51.840 52.037 0.014 0.000 0.623 122 A CB 0.459 19.451 19.000 -0.013 0.000 1.338 122 A HN 0.205 nan 8.150 nan 0.000 0.464 123 S N -0.125 115.642 115.700 0.110 0.000 2.536 123 S HA 0.714 5.187 4.470 0.005 0.000 0.287 123 S C 0.315 174.964 174.600 0.082 0.000 1.101 123 S CA -0.173 58.091 58.200 0.108 0.000 0.950 123 S CB 0.622 63.947 63.200 0.208 0.000 1.056 123 S HN 2.290 nan 8.310 nan 0.000 0.481 124 V N 0.000 119.973 119.914 0.099 0.000 2.409 124 V HA 0.000 4.123 4.120 0.005 0.000 0.244 124 V CA 0.000 62.372 62.300 0.119 0.000 1.235 124 V CB 0.000 31.991 31.823 0.280 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556