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 1cfv_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVNLGGSMTL ScVASGFTFN TYYMSWVRQT PEKTLELVAA DATA SEQUENCE INSDGEPIYY PDTLKGRVTI SRDNAKKTLY LQMSSLNFED TALYYcARLN DATA SEQUENCE YAVYGMDYWG QGTTVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.935 176.000 -0.108 0.000 1.003 1 Q CA 0.000 55.762 55.803 -0.069 0.000 1.022 1 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 2 V N 3.548 123.289 119.914 -0.287 0.000 2.529 2 V HA 0.165 4.285 4.120 0.000 0.000 0.292 2 V C 0.236 176.209 176.094 -0.202 0.000 1.028 2 V CA 0.480 62.562 62.300 -0.363 0.000 1.074 2 V CB 0.682 31.819 31.823 -1.145 0.000 0.958 2 V HN 0.654 nan 8.190 nan 0.000 0.481 3 Q N 5.610 125.406 119.800 -0.007 0.000 2.347 3 Q HA 0.679 5.019 4.340 0.000 0.000 0.271 3 Q C -1.336 174.722 176.000 0.096 0.000 1.064 3 Q CA -0.670 55.150 55.803 0.029 0.000 0.800 3 Q CB 3.141 31.889 28.738 0.017 0.000 1.304 3 Q HN 0.586 nan 8.270 nan 0.000 0.438 4 L N 1.987 123.257 121.223 0.079 0.000 2.438 4 L HA 0.448 4.788 4.340 0.000 0.000 0.270 4 L C -0.888 176.023 176.870 0.068 0.000 0.972 4 L CA -0.773 54.113 54.840 0.077 0.000 0.831 4 L CB 2.281 44.394 42.059 0.090 0.000 1.273 4 L HN 0.439 nan 8.230 nan 0.000 0.405 5 Q N 2.498 122.320 119.800 0.036 0.000 2.294 5 Q HA 0.410 4.750 4.340 0.000 0.000 0.264 5 Q C -1.254 174.784 176.000 0.063 0.000 0.992 5 Q CA -0.470 55.365 55.803 0.054 0.000 0.747 5 Q CB 1.838 30.596 28.738 0.034 0.000 1.262 5 Q HN 0.487 nan 8.270 nan 0.000 0.452 6 E N 0.889 121.158 120.200 0.116 0.000 2.318 6 E HA 0.776 5.126 4.350 0.000 0.000 0.265 6 E C -0.659 176.025 176.600 0.139 0.000 1.069 6 E CA -0.301 56.208 56.400 0.183 0.000 0.893 6 E CB 1.391 31.263 29.700 0.288 0.000 1.076 6 E HN 0.619 nan 8.360 nan 0.000 0.414 7 S N -0.703 115.088 115.700 0.151 0.000 2.615 7 S HA 0.691 5.161 4.470 0.000 0.000 0.269 7 S C 0.493 175.140 174.600 0.078 0.000 1.161 7 S CA -0.406 57.850 58.200 0.094 0.000 0.817 7 S CB 1.421 64.662 63.200 0.068 0.000 1.131 7 S HN 1.031 nan 8.310 nan 0.000 0.467 8 G N -0.324 108.500 108.800 0.040 0.000 2.201 8 G HA2 0.057 4.017 3.960 0.000 0.000 0.212 8 G HA3 0.057 4.017 3.960 0.000 0.000 0.212 8 G C 0.750 175.633 174.900 -0.029 0.000 0.994 8 G CA 0.189 45.291 45.100 0.005 0.000 0.644 8 G HN 1.597 nan 8.290 nan 0.000 0.508 9 G N -0.403 108.389 108.800 -0.014 0.000 2.683 9 G HA2 0.744 4.704 3.960 0.000 0.000 0.260 9 G HA3 0.744 4.704 3.960 0.000 0.000 0.260 9 G C 0.714 175.606 174.900 -0.012 0.000 1.238 9 G CA 1.106 46.190 45.100 -0.026 0.000 0.934 9 G HN 1.830 nan 8.290 nan 0.000 0.534 10 G N -1.796 106.999 108.800 -0.007 0.000 2.350 10 G HA2 0.368 4.328 3.960 0.000 0.000 0.276 10 G HA3 0.368 4.328 3.960 0.000 0.000 0.276 10 G C -1.477 173.424 174.900 0.001 0.000 1.313 10 G CA -0.479 44.621 45.100 0.000 0.000 0.903 10 G HN 1.029 nan 8.290 nan 0.000 0.490 11 L N 0.454 121.678 121.223 0.002 0.000 2.305 11 L HA 0.733 5.073 4.340 0.000 0.000 0.281 11 L C -0.187 176.675 176.870 -0.013 0.000 1.085 11 L CA -0.444 54.399 54.840 0.005 0.000 0.813 11 L CB 1.378 43.445 42.059 0.014 0.000 1.157 11 L HN 0.517 nan 8.230 nan 0.000 0.436 12 V N 4.200 124.102 119.914 -0.019 0.000 2.789 12 V HA 0.402 4.522 4.120 0.000 0.000 0.311 12 V C -0.351 175.713 176.094 -0.051 0.000 1.073 12 V CA -0.978 61.296 62.300 -0.044 0.000 0.921 12 V CB 2.143 33.926 31.823 -0.066 0.000 1.009 12 V HN 0.795 nan 8.190 nan 0.000 0.426 13 N N 1.743 120.408 118.700 -0.059 0.000 2.513 13 N HA 0.453 5.193 4.740 0.000 0.000 0.274 13 N C -0.523 174.908 175.510 -0.132 0.000 1.189 13 N CA -0.814 52.194 53.050 -0.070 0.000 0.975 13 N CB 1.024 39.483 38.487 -0.047 0.000 1.157 13 N HN 0.542 nan 8.380 nan 0.000 0.465 14 L N 1.925 123.030 121.223 -0.197 0.000 2.667 14 L HA 0.021 4.361 4.340 0.000 0.000 0.278 14 L C 1.281 178.041 176.870 -0.183 0.000 1.217 14 L CA 1.431 56.088 54.840 -0.304 0.000 0.935 14 L CB -0.742 41.094 42.059 -0.372 0.000 1.193 14 L HN 0.872 nan 8.230 nan 0.000 0.493 15 G N 2.361 111.058 108.800 -0.170 0.000 2.176 15 G HA2 -0.218 3.742 3.960 0.000 0.000 0.253 15 G HA3 -0.218 3.742 3.960 0.000 0.000 0.253 15 G C 0.611 175.452 174.900 -0.098 0.000 0.979 15 G CA 0.244 45.275 45.100 -0.116 0.000 0.641 15 G HN 1.191 nan 8.290 nan 0.000 0.530 16 G N -0.444 108.295 108.800 -0.103 0.000 2.516 16 G HA2 0.595 4.555 3.960 0.000 0.000 0.276 16 G HA3 0.595 4.555 3.960 0.000 0.000 0.276 16 G C 0.157 175.000 174.900 -0.095 0.000 1.390 16 G CA 0.746 45.793 45.100 -0.088 0.000 1.050 16 G HN 0.937 nan 8.290 nan 0.000 0.519 17 S N -0.704 114.940 115.700 -0.093 0.000 2.634 17 S HA 0.709 5.179 4.470 0.000 0.000 0.296 17 S C -0.291 174.237 174.600 -0.119 0.000 1.104 17 S CA -0.567 57.569 58.200 -0.106 0.000 0.920 17 S CB 1.727 64.871 63.200 -0.094 0.000 1.111 17 S HN 0.806 nan 8.310 nan 0.000 0.493 18 M N 1.030 120.540 119.600 -0.150 0.000 2.433 18 M HA 0.629 5.109 4.480 0.000 0.000 0.290 18 M C -1.990 174.195 176.300 -0.191 0.000 1.173 18 M CA -0.253 54.938 55.300 -0.182 0.000 0.905 18 M CB 2.124 34.572 32.600 -0.253 0.000 1.692 18 M HN 0.535 nan 8.290 nan 0.000 0.462 19 T N 5.249 119.706 114.554 -0.161 0.000 2.949 19 T HA 0.596 4.946 4.350 0.000 0.000 0.300 19 T C -0.651 173.984 174.700 -0.108 0.000 0.988 19 T CA -0.556 61.468 62.100 -0.128 0.000 0.993 19 T CB 1.197 70.023 68.868 -0.069 0.000 0.984 19 T HN 0.640 nan 8.240 nan 0.000 0.442 20 L N 2.054 123.171 121.223 -0.176 0.000 2.334 20 L HA 0.763 5.103 4.340 0.000 0.000 0.273 20 L C 0.153 177.086 176.870 0.105 0.000 1.013 20 L CA -0.838 53.920 54.840 -0.137 0.000 0.816 20 L CB 1.977 43.765 42.059 -0.453 0.000 1.278 20 L HN 0.547 nan 8.230 nan 0.000 0.431 21 S N 0.441 116.275 115.700 0.222 0.000 2.600 21 S HA 0.584 5.054 4.470 0.000 0.000 0.300 21 S C -1.141 173.621 174.600 0.270 0.000 1.087 21 S CA -0.609 57.718 58.200 0.212 0.000 0.965 21 S CB 2.173 65.448 63.200 0.125 0.000 1.089 21 S HN 0.734 nan 8.310 nan 0.000 0.496 22 c N 2.651 121.299 118.600 0.079 0.000 2.679 22 c HA 0.684 5.254 4.570 0.000 0.000 0.354 22 c C -0.551 173.432 174.090 -0.180 0.000 1.067 22 c CA -0.517 55.801 56.329 -0.018 0.000 1.317 22 c CB -0.545 41.874 42.510 -0.152 0.000 1.843 22 c HN 0.810 nan 8.230 nan 0.000 0.459 23 V N 6.712 126.536 119.914 -0.150 0.000 2.439 23 V HA 0.874 4.994 4.120 0.000 0.000 0.282 23 V C 0.367 176.328 176.094 -0.222 0.000 1.039 23 V CA 0.576 62.725 62.300 -0.252 0.000 0.913 23 V CB 1.274 32.983 31.823 -0.190 0.000 0.983 23 V HN 1.414 nan 8.190 nan 0.000 0.460 24 A N 5.451 128.042 122.820 -0.382 0.000 2.312 24 A HA 0.950 5.270 4.320 0.000 0.000 0.326 24 A C 0.078 177.463 177.584 -0.332 0.000 1.172 24 A CA 0.072 51.936 52.037 -0.289 0.000 0.821 24 A CB 1.356 20.101 19.000 -0.427 0.000 1.166 24 A HN 1.837 nan 8.150 nan 0.000 0.493 25 S N -0.106 115.489 115.700 -0.176 0.000 2.596 25 S HA 0.727 5.197 4.470 0.000 0.000 0.270 25 S C 0.443 175.044 174.600 0.003 0.000 1.155 25 S CA 0.087 58.201 58.200 -0.144 0.000 0.827 25 S CB 1.093 64.243 63.200 -0.084 0.000 1.130 25 S HN 2.603 nan 8.310 nan 0.000 0.467 26 G N 0.080 108.877 108.800 -0.004 0.000 2.179 26 G HA2 -0.100 3.860 3.960 0.000 0.000 0.260 26 G HA3 -0.100 3.860 3.960 0.000 0.000 0.260 26 G C -0.203 174.813 174.900 0.194 0.000 0.977 26 G CA 0.782 45.925 45.100 0.072 0.000 0.641 26 G HN 2.000 nan 8.290 nan 0.000 0.533 27 F N -2.108 117.822 119.950 -0.034 0.000 2.741 27 F HA 0.699 5.226 4.527 -0.000 0.000 0.313 27 F C 0.077 175.945 175.800 0.114 0.000 1.153 27 F CA -0.920 57.091 58.000 0.019 0.000 0.931 27 F CB 0.554 39.505 39.000 -0.082 0.000 1.335 27 F HN 0.422 nan 8.300 nan 0.000 0.460 28 T N 0.108 114.830 114.554 0.280 0.000 3.185 28 T HA 0.139 4.489 4.350 0.000 0.000 0.287 28 T C 0.704 175.551 174.700 0.245 0.000 1.051 28 T CA -0.248 61.959 62.100 0.177 0.000 1.051 28 T CB -0.807 68.170 68.868 0.182 0.000 1.034 28 T HN 0.664 nan 8.240 nan 0.000 0.685 29 F N 4.463 124.258 119.950 -0.259 0.000 2.120 29 F HA -0.215 4.312 4.527 0.000 0.000 0.300 29 F C 1.929 177.795 175.800 0.111 0.000 1.095 29 F CA 2.134 60.001 58.000 -0.221 0.000 1.249 29 F CB -0.520 38.201 39.000 -0.464 0.000 0.995 29 F HN 0.713 nan 8.300 nan 0.000 0.480 30 N N -1.185 117.538 118.700 0.038 0.000 2.519 30 N HA -0.183 4.557 4.740 0.000 0.000 0.186 30 N C 1.227 176.714 175.510 -0.039 0.000 1.062 30 N CA 1.274 54.305 53.050 -0.031 0.000 0.910 30 N CB -0.624 37.896 38.487 0.055 0.000 0.958 30 N HN 0.447 nan 8.380 nan 0.000 0.445 31 T N -4.523 110.035 114.554 0.006 0.000 3.069 31 T HA 0.143 4.493 4.350 0.000 0.000 0.252 31 T C -0.262 174.339 174.700 -0.166 0.000 1.053 31 T CA -0.450 61.603 62.100 -0.079 0.000 0.964 31 T CB -0.263 68.520 68.868 -0.141 0.000 1.005 31 T HN 0.134 nan 8.240 nan 0.000 0.532 32 Y N 1.006 121.330 120.300 0.039 0.000 2.360 32 Y HA 0.564 5.114 4.550 0.000 0.000 0.337 32 Y C -0.208 175.755 175.900 0.106 0.000 1.039 32 Y CA -1.806 56.344 58.100 0.084 0.000 1.109 32 Y CB 0.812 39.344 38.460 0.120 0.000 1.201 32 Y HN 0.039 nan 8.280 nan 0.000 0.458 33 Y N 3.186 123.513 120.300 0.045 0.000 2.336 33 Y HA 0.290 4.840 4.550 -0.000 0.000 0.331 33 Y C 0.248 176.122 175.900 -0.045 0.000 1.211 33 Y CA -0.938 57.142 58.100 -0.033 0.000 1.346 33 Y CB 0.484 38.918 38.460 -0.043 0.000 1.271 33 Y HN 0.391 nan 8.280 nan 0.000 0.538 34 M N 1.336 120.957 119.600 0.035 0.000 2.690 34 M HA 0.544 5.024 4.480 0.000 0.000 0.302 34 M C -0.396 175.849 176.300 -0.092 0.000 1.234 34 M CA -0.736 54.532 55.300 -0.054 0.000 0.853 34 M CB 2.182 34.746 32.600 -0.061 0.000 1.748 34 M HN 0.671 nan 8.290 nan 0.000 0.469 35 S N -0.568 115.008 115.700 -0.207 0.000 2.638 35 S HA 0.812 5.282 4.470 0.000 0.000 0.274 35 S C -2.279 172.139 174.600 -0.304 0.000 1.157 35 S CA -0.792 57.313 58.200 -0.158 0.000 0.826 35 S CB 1.760 64.862 63.200 -0.162 0.000 1.139 35 S HN 0.676 nan 8.310 nan 0.000 0.474 36 W N 0.569 121.906 121.300 0.063 0.000 2.683 36 W HA 0.693 5.353 4.660 -0.000 0.000 0.329 36 W C -1.218 175.379 176.519 0.131 0.000 1.037 36 W CA -0.607 56.821 57.345 0.137 0.000 1.232 36 W CB 2.174 31.766 29.460 0.221 0.000 1.390 36 W HN 0.612 nan 8.180 nan 0.000 0.465 37 V N 4.141 124.278 119.914 0.372 0.000 2.656 37 V HA 0.587 4.707 4.120 0.000 0.000 0.307 37 V C -0.206 176.080 176.094 0.320 0.000 1.051 37 V CA -1.337 61.141 62.300 0.296 0.000 0.893 37 V CB 1.775 33.734 31.823 0.227 0.000 0.999 37 V HN 0.560 nan 8.190 nan 0.000 0.426 38 R N 3.138 123.718 120.500 0.133 0.000 2.604 38 R HA 0.762 5.102 4.340 0.000 0.000 0.287 38 R C -0.701 175.594 176.300 -0.007 0.000 0.970 38 R CA -0.795 55.204 56.100 -0.167 0.000 0.946 38 R CB 1.896 31.784 30.300 -0.687 0.000 1.127 38 R HN 0.673 nan 8.270 nan 0.000 0.473 39 Q N 2.343 122.126 119.800 -0.028 0.000 2.357 39 Q HA 0.215 4.555 4.340 0.000 0.000 0.266 39 Q C -0.793 175.198 176.000 -0.015 0.000 1.021 39 Q CA -0.675 55.164 55.803 0.059 0.000 0.784 39 Q CB 1.766 30.620 28.738 0.194 0.000 1.243 39 Q HN 0.862 nan 8.270 nan 0.000 0.465 40 T N 1.035 115.588 114.554 -0.001 0.000 2.788 40 T HA 0.263 4.613 4.350 0.000 0.000 0.287 40 T C -1.827 172.884 174.700 0.017 0.000 1.007 40 T CA -1.326 60.776 62.100 0.003 0.000 1.005 40 T CB 0.440 69.317 68.868 0.015 0.000 1.012 40 T HN 0.415 nan 8.240 nan 0.000 0.530 41 P HA -0.088 nan 4.420 nan 0.000 0.217 41 P C 0.903 178.214 177.300 0.019 0.000 1.148 41 P CA 1.072 64.185 63.100 0.022 0.000 0.828 41 P CB -0.093 31.621 31.700 0.023 0.000 0.783 42 E N -0.883 119.328 120.200 0.019 0.000 2.516 42 E HA -0.058 4.292 4.350 0.000 0.000 0.199 42 E C 0.590 177.200 176.600 0.016 0.000 1.069 42 E CA 0.353 56.763 56.400 0.016 0.000 0.876 42 E CB -0.418 29.292 29.700 0.017 0.000 0.843 42 E HN -0.017 nan 8.360 nan 0.000 0.530 43 K N -1.272 119.141 120.400 0.021 0.000 3.500 43 K HA -0.137 4.183 4.320 0.000 0.000 0.313 43 K C -0.314 176.302 176.600 0.026 0.000 1.338 43 K CA 0.971 57.272 56.287 0.024 0.000 0.963 43 K CB -3.077 29.430 32.500 0.011 0.000 1.267 43 K HN 0.228 nan 8.250 nan 0.000 0.448 44 T N 1.745 116.316 114.554 0.028 0.000 2.930 44 T HA 0.357 4.707 4.350 0.000 0.000 0.306 44 T C 0.847 175.579 174.700 0.053 0.000 1.045 44 T CA -0.110 62.011 62.100 0.034 0.000 1.134 44 T CB 0.617 69.505 68.868 0.033 0.000 0.961 44 T HN 0.094 nan 8.240 nan 0.000 0.545 45 L N 3.501 124.763 121.223 0.066 0.000 2.317 45 L HA 0.589 4.929 4.340 0.000 0.000 0.281 45 L C 0.264 177.198 176.870 0.107 0.000 1.024 45 L CA -0.699 54.207 54.840 0.111 0.000 0.810 45 L CB 1.265 43.407 42.059 0.139 0.000 1.240 45 L HN 0.472 nan 8.230 nan 0.000 0.427 46 E N 2.886 123.161 120.200 0.124 0.000 2.304 46 E HA 0.264 4.614 4.350 0.000 0.000 0.277 46 E C -1.358 175.332 176.600 0.149 0.000 0.898 46 E CA -0.930 55.541 56.400 0.118 0.000 0.764 46 E CB 3.137 32.899 29.700 0.103 0.000 1.216 46 E HN 0.303 nan 8.360 nan 0.000 0.419 47 L N 3.680 124.985 121.223 0.138 0.000 2.477 47 L HA 0.045 4.385 4.340 0.000 0.000 0.272 47 L C 0.453 177.500 176.870 0.295 0.000 1.157 47 L CA 0.558 55.491 54.840 0.155 0.000 0.889 47 L CB 0.675 42.734 42.059 0.001 0.000 1.158 47 L HN 0.455 nan 8.230 nan 0.000 0.473 48 V N 4.786 124.901 119.914 0.335 0.000 2.672 48 V HA 0.511 4.631 4.120 0.000 0.000 0.242 48 V C 0.773 177.138 176.094 0.453 0.000 1.059 48 V CA 0.907 63.432 62.300 0.376 0.000 1.081 48 V CB -0.305 31.745 31.823 0.378 0.000 0.752 48 V HN 0.966 nan 8.190 nan 0.000 0.472 49 A N -1.013 122.094 122.820 0.478 0.000 2.597 49 A HA 0.874 5.194 4.320 0.000 0.000 0.292 49 A C -1.318 176.452 177.584 0.311 0.000 1.057 49 A CA 0.118 52.414 52.037 0.432 0.000 0.674 49 A CB 1.164 20.459 19.000 0.492 0.000 1.278 49 A HN 0.803 nan 8.150 nan 0.000 0.416 50 A N 0.302 123.221 122.820 0.165 0.000 2.549 50 A HA 0.860 5.180 4.320 0.000 0.000 0.297 50 A C -1.195 176.373 177.584 -0.027 0.000 1.061 50 A CA -0.217 51.861 52.037 0.069 0.000 0.690 50 A CB 1.131 20.158 19.000 0.045 0.000 1.287 50 A HN 1.977 nan 8.150 nan 0.000 0.402 51 I N 1.451 121.991 120.570 -0.050 0.000 2.769 51 I HA 0.433 4.603 4.170 0.000 0.000 0.298 51 I C -0.750 175.179 176.117 -0.314 0.000 1.128 51 I CA -0.816 60.405 61.300 -0.132 0.000 1.031 51 I CB 2.169 40.150 38.000 -0.030 0.000 1.235 51 I HN 0.967 nan 8.210 nan 0.000 0.423 52 N N 3.270 121.669 118.700 -0.500 0.000 2.364 52 N HA 0.170 4.910 4.740 0.000 0.000 0.264 52 N C 0.603 175.761 175.510 -0.588 0.000 1.263 52 N CA 0.044 52.429 53.050 -1.109 0.000 0.959 52 N CB 0.618 38.459 38.487 -1.077 0.000 1.204 52 N HN 0.568 nan 8.380 nan 0.000 0.550 53 S N -1.576 113.814 115.700 -0.517 0.000 2.423 53 S HA -0.125 4.345 4.470 0.000 0.000 0.231 53 S C 0.737 175.254 174.600 -0.139 0.000 1.014 53 S CA 0.873 58.971 58.200 -0.170 0.000 0.965 53 S CB -0.355 62.848 63.200 0.005 0.000 0.785 53 S HN 0.582 nan 8.310 nan 0.000 0.495 54 D N 1.591 121.898 120.400 -0.155 0.000 2.348 54 D HA 0.173 4.814 4.640 0.000 0.000 0.216 54 D C 1.530 177.789 176.300 -0.068 0.000 0.970 54 D CA 1.029 54.976 54.000 -0.088 0.000 0.889 54 D CB -0.372 40.384 40.800 -0.074 0.000 0.912 54 D HN 0.634 nan 8.370 nan 0.000 0.524 55 G N 0.892 109.637 108.800 -0.091 0.000 2.141 55 G HA2 -0.261 3.699 3.960 0.000 0.000 0.231 55 G HA3 -0.261 3.699 3.960 0.000 0.000 0.231 55 G C -0.121 174.759 174.900 -0.033 0.000 0.984 55 G CA -0.258 44.825 45.100 -0.028 0.000 0.660 55 G HN 0.369 nan 8.290 nan 0.000 0.525 56 E N 1.218 121.366 120.200 -0.088 0.000 2.156 56 E HA 0.448 4.798 4.350 0.000 0.000 0.279 56 E C -2.536 173.997 176.600 -0.112 0.000 0.965 56 E CA -2.167 54.189 56.400 -0.074 0.000 0.789 56 E CB 1.613 31.269 29.700 -0.074 0.000 1.098 56 E HN 0.121 nan 8.360 nan 0.000 0.397 57 P HA -0.045 nan 4.420 nan 0.000 0.265 57 P C 0.112 177.282 177.300 -0.217 0.000 1.193 57 P CA 0.441 63.410 63.100 -0.219 0.000 0.765 57 P CB 0.341 31.859 31.700 -0.304 0.000 0.823 58 I N -0.521 119.928 120.570 -0.201 0.000 4.240 58 I HA 0.454 4.624 4.170 0.000 0.000 0.331 58 I C -0.581 175.538 176.117 0.003 0.000 1.381 58 I CA -0.169 61.080 61.300 -0.085 0.000 1.136 58 I CB 0.314 38.289 38.000 -0.042 0.000 1.137 58 I HN 0.126 nan 8.210 nan 0.000 0.411 59 Y N 1.069 121.193 120.300 -0.292 0.000 2.409 59 Y HA 0.582 5.132 4.550 -0.000 0.000 0.321 59 Y C -2.291 173.421 175.900 -0.313 0.000 1.209 59 Y CA -0.999 56.977 58.100 -0.206 0.000 1.086 59 Y CB 1.259 39.670 38.460 -0.082 0.000 1.320 59 Y HN 0.042 nan 8.280 nan 0.000 0.440 60 Y N 5.600 125.341 120.300 -0.931 0.000 2.479 60 Y HA 0.530 5.080 4.550 0.000 0.000 0.338 60 Y C -2.621 172.725 175.900 -0.922 0.000 1.055 60 Y CA -2.812 54.892 58.100 -0.661 0.000 1.023 60 Y CB 2.032 40.326 38.460 -0.277 0.000 1.287 60 Y HN 0.376 nan 8.280 nan 0.000 0.447 61 P HA 0.189 nan 4.420 nan 0.000 0.278 61 P C -0.115 177.163 177.300 -0.037 0.000 1.238 61 P CA -0.113 62.937 63.100 -0.084 0.000 0.794 61 P CB 1.451 33.234 31.700 0.138 0.000 0.955 62 D N 0.142 120.539 120.400 -0.005 0.000 2.310 62 D HA -0.116 4.524 4.640 0.000 0.000 0.212 62 D C 1.681 177.984 176.300 0.005 0.000 0.965 62 D CA 1.388 55.387 54.000 -0.001 0.000 0.879 62 D CB -0.347 40.461 40.800 0.013 0.000 0.921 62 D HN 0.460 nan 8.370 nan 0.000 0.510 63 T N -2.170 112.400 114.554 0.026 0.000 3.163 63 T HA -0.009 4.341 4.350 0.000 0.000 0.260 63 T C 1.229 175.937 174.700 0.013 0.000 1.156 63 T CA 0.587 62.704 62.100 0.028 0.000 1.072 63 T CB -0.087 68.812 68.868 0.051 0.000 0.937 63 T HN 0.172 nan 8.240 nan 0.000 0.528 64 L N -1.685 119.532 121.223 -0.009 0.000 3.500 64 L HA 0.378 4.718 4.340 0.000 0.000 0.320 64 L C 0.429 177.235 176.870 -0.107 0.000 1.205 64 L CA -0.615 54.200 54.840 -0.042 0.000 1.117 64 L CB 0.440 42.488 42.059 -0.019 0.000 1.542 64 L HN -0.037 nan 8.230 nan 0.000 0.622 65 K N 0.960 121.302 120.400 -0.098 0.000 2.524 65 K HA 0.235 4.555 4.320 0.000 0.000 0.279 65 K C 1.199 177.719 176.600 -0.132 0.000 0.993 65 K CA 1.241 57.442 56.287 -0.143 0.000 1.030 65 K CB 0.390 32.843 32.500 -0.079 0.000 0.891 65 K HN 0.252 nan 8.250 nan 0.000 0.488 66 G N 2.762 111.456 108.800 -0.176 0.000 2.234 66 G HA2 -0.301 3.659 3.960 0.000 0.000 0.235 66 G HA3 -0.301 3.659 3.960 0.000 0.000 0.235 66 G C 0.644 175.457 174.900 -0.144 0.000 0.997 66 G CA 0.178 45.196 45.100 -0.136 0.000 0.623 66 G HN 0.664 nan 8.290 nan 0.000 0.514 67 R N -0.678 119.723 120.500 -0.166 0.000 2.476 67 R HA 0.566 4.906 4.340 0.000 0.000 0.276 67 R C 0.130 176.322 176.300 -0.180 0.000 0.941 67 R CA 0.531 56.544 56.100 -0.145 0.000 1.088 67 R CB 1.725 31.961 30.300 -0.105 0.000 1.216 67 R HN 0.476 nan 8.270 nan 0.000 0.533 68 V N 0.608 120.356 119.914 -0.276 0.000 2.876 68 V HA 0.587 4.707 4.120 0.000 0.000 0.312 68 V C -1.426 174.433 176.094 -0.393 0.000 1.085 68 V CA -0.304 61.822 62.300 -0.290 0.000 0.945 68 V CB 2.469 34.147 31.823 -0.242 0.000 1.017 68 V HN 0.106 nan 8.190 nan 0.000 0.428 69 T N 7.148 121.607 114.554 -0.157 0.000 2.991 69 T HA 0.483 4.833 4.350 0.000 0.000 0.303 69 T C -0.876 173.923 174.700 0.164 0.000 1.015 69 T CA -0.123 61.986 62.100 0.015 0.000 1.007 69 T CB 1.364 70.233 68.868 0.002 0.000 1.034 69 T HN 0.734 nan 8.240 nan 0.000 0.446 70 I N 3.487 124.276 120.570 0.366 0.000 2.404 70 I HA 0.711 4.881 4.170 0.000 0.000 0.293 70 I C -0.246 176.053 176.117 0.304 0.000 0.992 70 I CA -0.107 61.414 61.300 0.369 0.000 1.149 70 I CB 0.944 39.195 38.000 0.419 0.000 1.315 70 I HN 0.856 nan 8.210 nan 0.000 0.446 71 S N 7.099 123.010 115.700 0.353 0.000 2.671 71 S HA 0.783 5.253 4.470 0.000 0.000 0.277 71 S C -1.021 173.842 174.600 0.438 0.000 1.165 71 S CA -1.029 57.367 58.200 0.326 0.000 0.822 71 S CB 2.226 65.581 63.200 0.258 0.000 1.150 71 S HN 0.847 nan 8.310 nan 0.000 0.479 72 R N -0.109 120.624 120.500 0.388 0.000 2.643 72 R HA 0.612 4.952 4.340 0.000 0.000 0.269 72 R C -2.268 174.264 176.300 0.387 0.000 1.037 72 R CA -0.687 55.655 56.100 0.404 0.000 0.894 72 R CB 1.535 32.021 30.300 0.310 0.000 1.238 72 R HN 0.605 nan 8.270 nan 0.000 0.459 73 D N 1.687 122.338 120.400 0.418 0.000 2.438 73 D HA 0.179 4.819 4.640 0.000 0.000 0.257 73 D C -0.268 176.198 176.300 0.277 0.000 1.148 73 D CA -0.446 53.742 54.000 0.313 0.000 0.902 73 D CB 1.000 42.010 40.800 0.351 0.000 1.062 73 D HN 0.496 nan 8.370 nan 0.000 0.518 74 N N 1.913 120.785 118.700 0.286 0.000 2.104 74 N HA -0.162 4.578 4.740 0.000 0.000 0.190 74 N C 1.701 177.328 175.510 0.195 0.000 1.024 74 N CA 1.343 54.590 53.050 0.329 0.000 0.853 74 N CB -0.037 38.565 38.487 0.192 0.000 1.008 74 N HN 0.527 nan 8.380 nan 0.000 0.424 75 A N 0.709 123.599 122.820 0.117 0.000 1.972 75 A HA -0.081 4.239 4.320 0.000 0.000 0.219 75 A C 1.910 179.507 177.584 0.020 0.000 1.169 75 A CA 1.270 53.343 52.037 0.060 0.000 0.635 75 A CB -0.177 18.853 19.000 0.049 0.000 0.810 75 A HN 0.223 nan 8.150 nan 0.000 0.446 76 K N -0.758 119.652 120.400 0.017 0.000 2.404 76 K HA 0.099 4.419 4.320 0.000 0.000 0.194 76 K C -0.360 176.121 176.600 -0.198 0.000 1.023 76 K CA -0.048 56.214 56.287 -0.042 0.000 1.094 76 K CB 0.182 32.693 32.500 0.019 0.000 0.841 76 K HN 0.353 nan 8.250 nan 0.000 0.523 77 K N 1.324 121.565 120.400 -0.264 0.000 3.071 77 K HA -0.152 4.168 4.320 0.000 0.000 0.262 77 K C -0.849 175.011 176.600 -1.234 0.000 0.977 77 K CA 0.771 56.563 56.287 -0.825 0.000 0.721 77 K CB -1.798 30.352 32.500 -0.584 0.000 1.293 77 K HN 0.162 nan 8.250 nan 0.000 0.475 78 T N 0.633 114.701 114.554 -0.809 0.000 2.876 78 T HA 0.554 4.904 4.350 0.000 0.000 0.289 78 T C -0.666 173.764 174.700 -0.449 0.000 1.014 78 T CA -0.835 60.868 62.100 -0.662 0.000 0.986 78 T CB 2.001 70.570 68.868 -0.498 0.000 1.021 78 T HN 0.238 nan 8.240 nan 0.000 0.458 79 L N 3.202 124.199 121.223 -0.377 0.000 2.329 79 L HA 0.732 5.072 4.340 0.000 0.000 0.279 79 L C -1.778 175.014 176.870 -0.130 0.000 1.014 79 L CA -0.457 54.360 54.840 -0.039 0.000 0.814 79 L CB 0.803 42.942 42.059 0.134 0.000 1.257 79 L HN 0.632 nan 8.230 nan 0.000 0.424 80 Y N 4.459 125.054 120.300 0.491 0.000 2.570 80 Y HA 0.739 5.289 4.550 -0.000 0.000 0.345 80 Y C -0.913 175.156 175.900 0.281 0.000 1.014 80 Y CA -0.913 57.415 58.100 0.381 0.000 1.063 80 Y CB 1.994 40.555 38.460 0.168 0.000 1.272 80 Y HN 0.546 nan 8.280 nan 0.000 0.477 81 L N 2.101 123.300 121.223 -0.040 0.000 2.438 81 L HA 0.519 4.859 4.340 0.000 0.000 0.270 81 L C -1.502 175.187 176.870 -0.301 0.000 0.972 81 L CA -0.363 54.205 54.840 -0.453 0.000 0.831 81 L CB 1.956 43.123 42.059 -1.487 0.000 1.273 81 L HN 0.672 nan 8.230 nan 0.000 0.405 82 Q N 5.325 125.016 119.800 -0.182 0.000 2.316 82 Q HA 0.652 4.992 4.340 0.000 0.000 0.264 82 Q C -1.237 174.651 176.000 -0.186 0.000 0.987 82 Q CA -0.511 55.193 55.803 -0.165 0.000 0.852 82 Q CB 2.836 31.511 28.738 -0.104 0.000 1.287 82 Q HN 0.706 nan 8.270 nan 0.000 0.448 83 M N 1.898 121.380 119.600 -0.197 0.000 2.326 83 M HA 0.424 4.904 4.480 0.000 0.000 0.292 83 M C -1.240 174.974 176.300 -0.143 0.000 1.081 83 M CA -0.328 54.868 55.300 -0.173 0.000 0.919 83 M CB 2.103 34.589 32.600 -0.189 0.000 1.634 83 M HN 0.777 nan 8.290 nan 0.000 0.451 84 S N 1.568 117.195 115.700 -0.122 0.000 2.715 84 S HA 0.694 5.164 4.470 0.000 0.000 0.307 84 S C -0.161 174.383 174.600 -0.094 0.000 1.119 84 S CA -0.364 57.774 58.200 -0.104 0.000 0.937 84 S CB 1.691 64.834 63.200 -0.095 0.000 1.150 84 S HN 0.888 nan 8.310 nan 0.000 0.521 85 S N 0.221 115.868 115.700 -0.088 0.000 3.631 85 S HA -0.115 4.355 4.470 0.000 0.000 0.366 85 S C 0.243 174.788 174.600 -0.092 0.000 0.993 85 S CA 0.243 58.393 58.200 -0.084 0.000 1.167 85 S CB -2.028 61.130 63.200 -0.070 0.000 0.909 85 S HN 0.632 nan 8.310 nan 0.000 0.478 86 L N 1.491 122.651 121.223 -0.106 0.000 2.525 86 L HA 0.143 4.483 4.340 0.000 0.000 0.278 86 L C 0.831 177.607 176.870 -0.156 0.000 1.218 86 L CA 0.197 54.970 54.840 -0.112 0.000 0.878 86 L CB 0.020 42.010 42.059 -0.116 0.000 1.127 86 L HN 0.611 nan 8.230 nan 0.000 0.492 87 N N 0.724 119.346 118.700 -0.131 0.000 2.545 87 N HA 0.305 5.045 4.740 0.000 0.000 0.289 87 N C 0.287 175.689 175.510 -0.179 0.000 1.279 87 N CA -0.841 52.095 53.050 -0.190 0.000 0.824 87 N CB 0.346 38.785 38.487 -0.079 0.000 1.395 87 N HN 0.214 nan 8.380 nan 0.000 0.526 88 F N -0.152 119.810 119.950 0.020 0.000 2.236 88 F HA -0.085 4.442 4.527 0.000 0.000 0.302 88 F C 1.746 177.566 175.800 0.033 0.000 1.073 88 F CA 1.293 59.308 58.000 0.024 0.000 1.336 88 F CB -0.418 38.593 39.000 0.018 0.000 1.040 88 F HN 0.626 nan 8.300 nan 0.000 0.507 89 E N -0.538 119.768 120.200 0.177 0.000 2.427 89 E HA -0.132 4.218 4.350 0.000 0.000 0.196 89 E C 1.253 177.922 176.600 0.114 0.000 1.028 89 E CA 0.647 57.124 56.400 0.129 0.000 0.864 89 E CB -0.133 29.625 29.700 0.096 0.000 0.813 89 E HN 0.375 nan 8.360 nan 0.000 0.514 90 D N 0.582 121.049 120.400 0.112 0.000 2.347 90 D HA -0.036 4.604 4.640 0.000 0.000 0.213 90 D C 0.151 176.588 176.300 0.230 0.000 0.985 90 D CA 0.537 54.636 54.000 0.165 0.000 0.879 90 D CB 0.063 40.920 40.800 0.095 0.000 0.919 90 D HN -0.026 nan 8.370 nan 0.000 0.526 91 T N 1.605 116.260 114.554 0.168 0.000 2.793 91 T HA 0.408 4.758 4.350 0.000 0.000 0.289 91 T C 0.238 175.014 174.700 0.126 0.000 0.956 91 T CA 0.074 62.273 62.100 0.165 0.000 1.177 91 T CB 0.596 69.556 68.868 0.153 0.000 0.897 91 T HN 0.142 nan 8.240 nan 0.000 0.533 92 A N 3.415 126.320 122.820 0.142 0.000 2.515 92 A HA 0.641 4.961 4.320 0.000 0.000 0.292 92 A C -1.842 175.746 177.584 0.006 0.000 1.065 92 A CA -0.920 51.100 52.037 -0.027 0.000 0.641 92 A CB 0.741 19.563 19.000 -0.298 0.000 1.306 92 A HN 0.655 nan 8.150 nan 0.000 0.441 93 L N 0.796 121.956 121.223 -0.105 0.000 2.264 93 L HA 0.705 5.045 4.340 0.000 0.000 0.289 93 L C -1.639 175.109 176.870 -0.202 0.000 1.044 93 L CA -0.156 54.618 54.840 -0.109 0.000 0.807 93 L CB 0.186 42.136 42.059 -0.182 0.000 1.192 93 L HN 0.504 nan 8.230 nan 0.000 0.425 94 Y N 5.242 125.512 120.300 -0.051 0.000 2.353 94 Y HA 0.451 5.001 4.550 -0.000 0.000 0.340 94 Y C -0.770 175.236 175.900 0.176 0.000 0.972 94 Y CA -0.014 58.161 58.100 0.126 0.000 1.157 94 Y CB 0.807 39.350 38.460 0.140 0.000 1.157 94 Y HN 0.457 nan 8.280 nan 0.000 0.495 95 Y N 2.082 122.664 120.300 0.470 0.000 2.387 95 Y HA 0.481 5.031 4.550 0.000 0.000 0.336 95 Y C 0.297 176.314 175.900 0.196 0.000 1.067 95 Y CA -1.504 56.819 58.100 0.371 0.000 1.114 95 Y CB 1.185 39.904 38.460 0.432 0.000 1.208 95 Y HN 0.691 nan 8.280 nan 0.000 0.458 96 c N 1.120 119.763 118.600 0.072 0.000 2.358 96 c HA 0.996 5.566 4.570 0.000 0.000 0.342 96 c C -0.066 173.847 174.090 -0.295 0.000 1.234 96 c CA -0.791 55.221 56.329 -0.529 0.000 1.969 96 c CB -0.044 41.888 42.510 -0.962 0.000 2.346 96 c HN 0.987 nan 8.230 nan 0.000 0.525 97 A N 3.360 125.902 122.820 -0.463 0.000 2.455 97 A HA 0.764 5.084 4.320 0.000 0.000 0.300 97 A C -0.424 176.906 177.584 -0.423 0.000 1.040 97 A CA -0.619 51.054 52.037 -0.606 0.000 0.697 97 A CB 0.935 19.170 19.000 -1.275 0.000 1.265 97 A HN 1.044 nan 8.150 nan 0.000 0.407 98 R N 1.954 122.254 120.500 -0.333 0.000 2.490 98 R HA 0.503 4.843 4.340 0.000 0.000 0.280 98 R C -1.066 175.104 176.300 -0.217 0.000 1.077 98 R CA -0.251 55.693 56.100 -0.261 0.000 1.065 98 R CB 0.348 30.392 30.300 -0.426 0.000 1.003 98 R HN 0.701 nan 8.270 nan 0.000 0.470 99 L N 3.949 125.124 121.223 -0.080 0.000 2.275 99 L HA 0.283 4.623 4.340 0.000 0.000 0.288 99 L C 0.031 176.936 176.870 0.059 0.000 1.046 99 L CA -0.650 54.157 54.840 -0.054 0.000 0.805 99 L CB 1.363 43.398 42.059 -0.040 0.000 1.193 99 L HN 0.627 nan 8.230 nan 0.000 0.426 100 N N 1.897 120.601 118.700 0.006 0.000 2.408 100 N HA 0.032 4.772 4.740 0.000 0.000 0.280 100 N C 0.427 175.970 175.510 0.056 0.000 1.002 100 N CA -0.277 52.827 53.050 0.090 0.000 0.907 100 N CB 1.294 39.809 38.487 0.047 0.000 1.161 100 N HN 0.517 nan 8.380 nan 0.000 0.488 101 Y N 4.199 124.478 120.300 -0.036 0.000 2.181 101 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 101 Y C 2.000 177.910 175.900 0.016 0.000 1.146 101 Y CA 2.428 60.496 58.100 -0.053 0.000 1.164 101 Y CB -0.046 38.351 38.460 -0.105 0.000 0.982 101 Y HN 0.702 nan 8.280 nan 0.000 0.515 102 A N -1.022 121.849 122.820 0.086 0.000 1.968 102 A HA -0.080 4.240 4.320 0.000 0.000 0.217 102 A C 2.213 179.780 177.584 -0.028 0.000 1.169 102 A CA 1.769 53.811 52.037 0.008 0.000 0.638 102 A CB -1.062 17.982 19.000 0.073 0.000 0.812 102 A HN 0.327 nan 8.150 nan 0.000 0.446 103 V N -3.127 116.785 119.914 -0.003 0.000 2.535 103 V HA -0.080 4.040 4.120 0.000 0.000 0.246 103 V C 1.320 177.445 176.094 0.053 0.000 1.045 103 V CA 1.255 63.554 62.300 -0.000 0.000 1.058 103 V CB -1.147 30.665 31.823 -0.019 0.000 0.689 103 V HN 0.695 nan 8.190 nan 0.000 0.461 104 Y N 0.551 120.763 120.300 -0.148 0.000 3.790 104 Y HA -0.037 4.513 4.550 0.000 0.000 0.226 104 Y C 0.222 176.056 175.900 -0.111 0.000 1.257 104 Y CA 0.779 58.780 58.100 -0.165 0.000 1.765 104 Y CB -1.147 37.203 38.460 -0.183 0.000 1.552 104 Y HN 0.394 nan 8.280 nan 0.000 0.650 105 G N -0.427 108.281 108.800 -0.154 0.000 2.489 105 G HA2 0.504 4.464 3.960 0.000 0.000 0.305 105 G HA3 0.504 4.464 3.960 0.000 0.000 0.305 105 G C -1.061 173.753 174.900 -0.144 0.000 1.311 105 G CA -0.842 44.165 45.100 -0.156 0.000 0.813 105 G HN 0.158 nan 8.290 nan 0.000 0.480 106 M N 1.799 121.305 119.600 -0.156 0.000 2.245 106 M HA 0.255 4.735 4.480 0.000 0.000 0.344 106 M C 0.993 177.223 176.300 -0.116 0.000 1.170 106 M CA 0.127 55.284 55.300 -0.239 0.000 1.135 106 M CB 0.952 33.274 32.600 -0.463 0.000 1.574 106 M HN 0.720 nan 8.290 nan 0.000 0.452 107 D N 1.318 121.610 120.400 -0.179 0.000 3.154 107 D HA 0.022 4.662 4.640 0.000 0.000 0.278 107 D C -0.366 175.787 176.300 -0.244 0.000 1.460 107 D CA 0.593 54.460 54.000 -0.221 0.000 1.114 107 D CB -0.297 40.344 40.800 -0.266 0.000 1.151 107 D HN 0.462 nan 8.370 nan 0.000 0.376 108 Y N -0.690 119.549 120.300 -0.101 0.000 2.334 108 Y HA 0.467 5.017 4.550 -0.000 0.000 0.328 108 Y C -0.487 175.395 175.900 -0.031 0.000 1.130 108 Y CA -0.812 57.282 58.100 -0.009 0.000 1.163 108 Y CB 1.242 39.604 38.460 -0.163 0.000 1.207 108 Y HN 0.001 nan 8.280 nan 0.000 0.471 109 W N 0.631 121.938 121.300 0.012 0.000 2.844 109 W HA 0.668 5.328 4.660 0.000 0.000 0.340 109 W C 0.290 176.841 176.519 0.052 0.000 1.093 109 W CA -1.452 55.868 57.345 -0.041 0.000 1.212 109 W CB 1.122 30.448 29.460 -0.223 0.000 1.422 109 W HN 0.686 nan 8.180 nan 0.000 0.515 110 G N 0.771 109.776 108.800 0.342 0.000 2.553 110 G HA2 0.163 4.123 3.960 0.000 0.000 0.278 110 G HA3 0.163 4.123 3.960 0.000 0.000 0.278 110 G C 0.448 175.614 174.900 0.443 0.000 1.349 110 G CA -0.293 44.986 45.100 0.299 0.000 1.037 110 G HN 0.442 nan 8.290 nan 0.000 0.508 111 Q N -0.419 119.577 119.800 0.326 0.000 2.331 111 Q HA 0.186 4.526 4.340 0.000 0.000 0.203 111 Q C 1.312 177.452 176.000 0.232 0.000 0.944 111 Q CA 0.878 56.862 55.803 0.301 0.000 0.892 111 Q CB -0.088 28.748 28.738 0.164 0.000 0.983 111 Q HN 1.201 nan 8.270 nan 0.000 0.482 112 G N 0.685 109.565 108.800 0.134 0.000 2.692 112 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 112 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 112 G C -0.828 174.061 174.900 -0.019 0.000 1.243 112 G CA -0.101 44.890 45.100 -0.182 0.000 0.782 112 G HN 0.140 nan 8.290 nan 0.000 0.625 113 T N 0.565 115.147 114.554 0.046 0.000 2.881 113 T HA 0.705 5.055 4.350 0.000 0.000 0.290 113 T C 0.288 175.052 174.700 0.108 0.000 1.000 113 T CA 0.400 62.551 62.100 0.085 0.000 0.978 113 T CB 1.198 70.137 68.868 0.118 0.000 0.997 113 T HN 0.960 nan 8.240 nan 0.000 0.443 114 T N 3.977 118.576 114.554 0.075 0.000 2.806 114 T HA 0.526 4.876 4.350 0.000 0.000 0.290 114 T C -0.299 174.460 174.700 0.099 0.000 0.966 114 T CA -0.432 61.729 62.100 0.101 0.000 1.060 114 T CB 0.973 69.874 68.868 0.056 0.000 0.927 114 T HN 0.458 nan 8.240 nan 0.000 0.485 115 V N 4.094 124.106 119.914 0.164 0.000 2.384 115 V HA 0.427 4.547 4.120 0.000 0.000 0.287 115 V C 0.145 176.306 176.094 0.112 0.000 1.020 115 V CA -0.731 61.621 62.300 0.088 0.000 0.850 115 V CB 1.774 33.588 31.823 -0.016 0.000 0.987 115 V HN 0.985 nan 8.190 nan 0.000 0.436 116 T N 4.422 119.015 114.554 0.066 0.000 2.809 116 T HA 0.437 4.787 4.350 0.000 0.000 0.296 116 T C -0.223 174.515 174.700 0.062 0.000 1.015 116 T CA -0.375 61.771 62.100 0.076 0.000 0.954 116 T CB 1.285 70.192 68.868 0.065 0.000 0.950 116 T HN 0.311 nan 8.240 nan 0.000 0.450 117 V N 3.603 123.566 119.914 0.081 0.000 2.461 117 V HA 0.417 4.537 4.120 0.000 0.000 0.275 117 V C 0.384 176.547 176.094 0.116 0.000 1.047 117 V CA -0.284 62.026 62.300 0.018 0.000 0.955 117 V CB 1.193 32.964 31.823 -0.087 0.000 0.988 117 V HN 0.920 nan 8.190 nan 0.000 0.471 118 S N 2.955 118.691 115.700 0.059 0.000 2.513 118 S HA 0.461 4.931 4.470 0.000 0.000 0.299 118 S C 0.131 174.796 174.600 0.108 0.000 1.087 118 S CA -0.386 57.920 58.200 0.177 0.000 1.012 118 S CB 1.883 65.148 63.200 0.108 0.000 1.044 118 S HN 0.800 nan 8.310 nan 0.000 0.485 119 S N 0.000 115.890 115.700 0.317 0.000 2.498 119 S HA 0.000 4.470 4.470 0.000 0.000 0.327 119 S CA 0.000 58.356 58.200 0.261 0.000 1.107 119 S CB 0.000 63.438 63.200 0.396 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517