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 2wqa_1_C DATA FIRST_RESID 4 DATA SEQUENCE GTGESKCPLM VKVLDAVRGS PAINVAVHVF RKAADDTWEP FASGKTSESG DATA SEQUENCE ELHGLTTEEE FVEGIYKVEI DTKSYWKALG ISPFHEHAEV VFTANDSGPR DATA SEQUENCE RYTIAALLSP YSYSTTAVVT N 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 4 G C 0.000 174.911 174.900 0.018 0.000 0.946 4 G CA 0.000 45.110 45.100 0.016 0.000 0.502 5 T N 0.887 115.450 114.554 0.015 0.000 2.761 5 T HA 0.587 4.938 4.350 0.001 0.000 0.296 5 T C 0.574 175.283 174.700 0.016 0.000 0.934 5 T CA 0.679 62.789 62.100 0.016 0.000 1.091 5 T CB 0.721 69.596 68.868 0.012 0.000 0.896 5 T HN 0.627 nan 8.240 nan 0.000 0.515 6 G N 3.402 112.213 108.800 0.019 0.000 2.533 6 G HA2 0.488 4.448 3.960 0.001 0.000 0.304 6 G HA3 0.488 4.448 3.960 0.001 0.000 0.304 6 G C -0.697 174.213 174.900 0.017 0.000 1.263 6 G CA -0.550 44.561 45.100 0.019 0.000 0.964 6 G HN 0.635 nan 8.290 nan 0.000 0.479 7 E N 0.249 120.457 120.200 0.014 0.000 2.414 7 E HA 0.114 4.465 4.350 0.001 0.000 0.263 7 E C 0.365 176.972 176.600 0.012 0.000 1.000 7 E CA 0.168 56.574 56.400 0.009 0.000 0.914 7 E CB 0.912 30.615 29.700 0.005 0.000 0.948 7 E HN 0.423 nan 8.360 nan 0.000 0.444 8 S N 3.682 119.386 115.700 0.006 0.000 3.158 8 S HA 0.324 4.794 4.470 0.001 0.000 0.215 8 S C 0.008 174.606 174.600 -0.004 0.000 1.359 8 S CA -0.754 57.450 58.200 0.007 0.000 0.974 8 S CB 0.407 63.611 63.200 0.005 0.000 1.336 8 S HN 0.288 nan 8.310 nan 0.000 0.488 9 K N 1.387 121.787 120.400 0.001 0.000 2.159 9 K HA 0.442 4.763 4.320 0.001 0.000 0.266 9 K C -0.659 175.947 176.600 0.011 0.000 0.975 9 K CA -0.798 55.482 56.287 -0.013 0.000 0.865 9 K CB 0.964 33.453 32.500 -0.020 0.000 1.087 9 K HN 0.591 nan 8.250 nan 0.000 0.446 10 C N 6.272 125.569 119.300 -0.004 0.000 2.601 10 C HA 0.044 4.504 4.460 0.001 0.000 0.405 10 C C -0.765 174.273 174.990 0.079 0.000 1.441 10 C CA -1.283 57.752 59.018 0.028 0.000 1.555 10 C CB -0.280 27.473 27.740 0.021 0.000 2.450 10 C HN 0.727 nan 8.230 nan 0.000 0.614 11 P HA -0.029 nan 4.420 nan 0.000 0.226 11 P C -0.001 177.465 177.300 0.276 0.000 1.153 11 P CA 1.002 64.253 63.100 0.251 0.000 0.777 11 P CB 0.301 32.224 31.700 0.371 0.000 0.794 12 L N -0.413 120.867 121.223 0.096 0.000 2.482 12 L HA 0.481 4.822 4.340 0.001 0.000 0.269 12 L C -1.124 175.761 176.870 0.024 0.000 0.967 12 L CA -0.712 54.147 54.840 0.032 0.000 0.851 12 L CB 1.752 43.664 42.059 -0.246 0.000 1.242 12 L HN -0.273 nan 8.230 nan 0.000 0.404 13 M N 4.782 124.415 119.600 0.055 0.000 2.393 13 M HA 0.661 5.141 4.480 0.001 0.000 0.316 13 M C -1.053 175.237 176.300 -0.017 0.000 1.087 13 M CA -0.694 54.639 55.300 0.056 0.000 0.937 13 M CB 2.314 34.995 32.600 0.136 0.000 1.668 13 M HN 0.235 nan 8.290 nan 0.000 0.438 14 V N 2.334 122.205 119.914 -0.072 0.000 2.667 14 V HA 0.626 4.747 4.120 0.001 0.000 0.308 14 V C -0.575 175.441 176.094 -0.131 0.000 1.048 14 V CA -0.737 61.503 62.300 -0.099 0.000 0.928 14 V CB 2.129 33.884 31.823 -0.112 0.000 1.004 14 V HN 0.770 nan 8.190 nan 0.000 0.444 15 K N 2.551 122.882 120.400 -0.116 0.000 2.513 15 K HA 0.773 5.094 4.320 0.001 0.000 0.251 15 K C -1.926 174.599 176.600 -0.125 0.000 0.939 15 K CA -0.443 55.771 56.287 -0.122 0.000 0.793 15 K CB 2.193 34.639 32.500 -0.090 0.000 1.241 15 K HN 0.483 nan 8.250 nan 0.000 0.431 16 V N 4.824 124.646 119.914 -0.153 0.000 2.656 16 V HA 0.573 4.694 4.120 0.001 0.000 0.307 16 V C -0.714 175.274 176.094 -0.177 0.000 1.051 16 V CA -0.932 61.255 62.300 -0.187 0.000 0.893 16 V CB 1.640 33.297 31.823 -0.277 0.000 0.999 16 V HN 0.673 nan 8.190 nan 0.000 0.426 17 L N 2.595 123.727 121.223 -0.153 0.000 2.401 17 L HA 0.589 4.929 4.340 0.001 0.000 0.266 17 L C -1.023 175.796 176.870 -0.084 0.000 0.991 17 L CA -0.518 54.265 54.840 -0.095 0.000 0.818 17 L CB 2.466 44.504 42.059 -0.035 0.000 1.321 17 L HN 0.593 nan 8.230 nan 0.000 0.413 18 D N 1.675 122.061 120.400 -0.022 0.000 2.359 18 D HA 0.331 4.971 4.640 0.001 0.000 0.230 18 D C 0.491 176.897 176.300 0.177 0.000 1.118 18 D CA -0.127 53.935 54.000 0.103 0.000 0.844 18 D CB 2.194 43.103 40.800 0.181 0.000 1.059 18 D HN 0.643 nan 8.370 nan 0.000 0.493 19 A N 3.341 126.304 122.820 0.239 0.000 2.169 19 A HA 0.014 4.335 4.320 0.001 0.000 0.212 19 A C 1.885 179.582 177.584 0.189 0.000 1.153 19 A CA 0.408 52.557 52.037 0.186 0.000 0.756 19 A CB 0.227 19.335 19.000 0.181 0.000 0.813 19 A HN 0.487 nan 8.150 nan 0.000 0.471 20 V N -0.785 119.294 119.914 0.275 0.000 2.599 20 V HA -0.022 4.099 4.120 0.001 0.000 0.245 20 V C 2.210 178.406 176.094 0.170 0.000 1.046 20 V CA 1.555 63.978 62.300 0.205 0.000 1.065 20 V CB -0.476 31.478 31.823 0.219 0.000 0.703 20 V HN 0.507 nan 8.190 nan 0.000 0.464 21 R N -0.193 120.428 120.500 0.201 0.000 2.397 21 R HA 0.320 4.660 4.340 0.001 0.000 0.241 21 R C 1.433 177.796 176.300 0.106 0.000 0.914 21 R CA 0.589 56.776 56.100 0.145 0.000 1.071 21 R CB 0.637 31.036 30.300 0.166 0.000 1.116 21 R HN 0.491 nan 8.270 nan 0.000 0.524 22 G N 1.832 110.694 108.800 0.103 0.000 2.249 22 G HA2 -0.312 3.648 3.960 0.001 0.000 0.273 22 G HA3 -0.312 3.648 3.960 0.001 0.000 0.273 22 G C -0.099 174.836 174.900 0.059 0.000 1.036 22 G CA 0.728 45.871 45.100 0.072 0.000 0.824 22 G HN 0.446 nan 8.290 nan 0.000 0.504 23 S N -1.878 113.863 115.700 0.068 0.000 2.618 23 S HA 0.833 5.303 4.470 0.001 0.000 0.277 23 S C -3.121 171.496 174.600 0.028 0.000 1.138 23 S CA -1.724 56.505 58.200 0.048 0.000 0.844 23 S CB 2.781 66.016 63.200 0.058 0.000 1.127 23 S HN 0.023 nan 8.310 nan 0.000 0.474 24 P HA 0.195 nan 4.420 nan 0.000 0.260 24 P C -0.678 176.602 177.300 -0.033 0.000 1.172 24 P CA 0.305 63.388 63.100 -0.027 0.000 0.760 24 P CB 0.047 31.733 31.700 -0.023 0.000 0.773 25 A N 5.351 128.093 122.820 -0.131 0.000 2.544 25 A HA 0.196 4.517 4.320 0.001 0.000 0.301 25 A C 0.364 177.842 177.584 -0.175 0.000 1.368 25 A CA -0.282 51.587 52.037 -0.279 0.000 1.045 25 A CB -0.999 17.594 19.000 -0.678 0.000 1.129 25 A HN 0.627 nan 8.150 nan 0.000 0.540 26 I N 1.862 122.457 120.570 0.042 0.000 2.532 26 I HA 0.172 4.342 4.170 0.001 0.000 0.292 26 I C 0.172 176.329 176.117 0.067 0.000 1.014 26 I CA -0.276 61.042 61.300 0.030 0.000 1.340 26 I CB 0.600 38.623 38.000 0.037 0.000 1.422 26 I HN 0.842 nan 8.210 nan 0.000 0.528 27 N N 3.355 122.054 118.700 -0.002 0.000 2.714 27 N HA -0.153 4.587 4.740 0.001 0.000 0.253 27 N C -1.269 174.238 175.510 -0.005 0.000 1.024 27 N CA 0.544 53.590 53.050 -0.007 0.000 0.726 27 N CB -0.855 37.638 38.487 0.009 0.000 0.908 27 N HN 0.267 nan 8.380 nan 0.000 0.542 28 V N -0.138 119.730 119.914 -0.077 0.000 2.481 28 V HA 0.700 4.820 4.120 0.001 0.000 0.286 28 V C 0.873 176.880 176.094 -0.144 0.000 1.042 28 V CA -0.819 61.409 62.300 -0.119 0.000 0.928 28 V CB 1.722 33.390 31.823 -0.260 0.000 0.986 28 V HN 0.383 nan 8.190 nan 0.000 0.462 29 A N 4.820 127.561 122.820 -0.132 0.000 2.404 29 A HA 0.605 4.925 4.320 0.001 0.000 0.273 29 A C -0.369 177.051 177.584 -0.274 0.000 1.144 29 A CA -0.165 51.748 52.037 -0.208 0.000 0.806 29 A CB 0.149 19.076 19.000 -0.122 0.000 1.080 29 A HN 0.716 nan 8.150 nan 0.000 0.509 30 V N 4.568 124.254 119.914 -0.380 0.000 2.487 30 V HA 0.359 4.480 4.120 0.001 0.000 0.298 30 V C -0.666 175.133 176.094 -0.492 0.000 1.028 30 V CA -0.467 61.634 62.300 -0.332 0.000 0.860 30 V CB 1.362 33.051 31.823 -0.223 0.000 0.991 30 V HN 1.007 nan 8.190 nan 0.000 0.427 31 H N 2.049 121.027 119.070 -0.154 0.000 2.495 31 H HA 0.766 5.322 4.556 0.001 0.000 0.348 31 H C -0.683 174.404 175.328 -0.400 0.000 1.113 31 H CA -0.714 55.159 56.048 -0.293 0.000 1.195 31 H CB 2.154 31.731 29.762 -0.308 0.000 1.521 31 H HN 0.473 nan 8.280 nan 0.000 0.509 32 V N 3.495 123.192 119.914 -0.363 0.000 2.555 32 V HA 0.441 4.562 4.120 0.001 0.000 0.302 32 V C -0.817 174.997 176.094 -0.468 0.000 1.038 32 V CA -0.823 61.319 62.300 -0.264 0.000 0.887 32 V CB 1.007 32.855 31.823 0.042 0.000 0.991 32 V HN 0.546 nan 8.190 nan 0.000 0.434 33 F N 2.380 122.409 119.950 0.133 0.000 2.576 33 F HA 0.744 5.272 4.527 0.001 0.000 0.313 33 F C 0.223 176.075 175.800 0.087 0.000 1.078 33 F CA -1.001 57.104 58.000 0.175 0.000 0.921 33 F CB 2.028 41.123 39.000 0.159 0.000 1.232 33 F HN 0.480 nan 8.300 nan 0.000 0.459 34 R N 1.263 121.864 120.500 0.168 0.000 2.387 34 R HA 0.511 4.852 4.340 0.001 0.000 0.314 34 R C -0.793 175.475 176.300 -0.054 0.000 0.958 34 R CA -1.049 54.874 56.100 -0.294 0.000 0.846 34 R CB 1.630 31.497 30.300 -0.721 0.000 1.147 34 R HN 0.576 nan 8.270 nan 0.000 0.447 35 K N 2.111 122.399 120.400 -0.187 0.000 2.527 35 K HA 0.074 4.394 4.320 0.001 0.000 0.278 35 K C -0.295 176.101 176.600 -0.339 0.000 0.981 35 K CA 0.352 56.303 56.287 -0.560 0.000 1.009 35 K CB 0.586 32.662 32.500 -0.706 0.000 0.895 35 K HN 0.776 nan 8.250 nan 0.000 0.493 36 A N 2.974 125.599 122.820 -0.324 0.000 2.248 36 A HA 0.555 4.875 4.320 0.001 0.000 0.316 36 A C 0.991 178.465 177.584 -0.183 0.000 1.101 36 A CA 0.154 52.075 52.037 -0.192 0.000 0.875 36 A CB 0.789 19.702 19.000 -0.145 0.000 1.207 36 A HN 0.884 nan 8.150 nan 0.000 0.504 37 A N 0.156 122.902 122.820 -0.123 0.000 1.917 37 A HA -0.162 4.159 4.320 0.001 0.000 0.219 37 A C 1.321 178.837 177.584 -0.113 0.000 1.182 37 A CA 2.059 54.035 52.037 -0.103 0.000 0.633 37 A CB -0.659 18.299 19.000 -0.070 0.000 0.819 37 A HN 0.844 nan 8.150 nan 0.000 0.448 38 D N -2.002 118.327 120.400 -0.118 0.000 2.319 38 D HA 0.087 4.728 4.640 0.001 0.000 0.230 38 D C -0.423 175.779 176.300 -0.163 0.000 1.094 38 D CA 0.712 54.642 54.000 -0.117 0.000 0.856 38 D CB -0.287 40.458 40.800 -0.090 0.000 0.915 38 D HN 0.349 nan 8.370 nan 0.000 0.517 39 D N -0.629 119.632 120.400 -0.232 0.000 3.090 39 D HA -0.121 4.520 4.640 0.001 0.000 0.215 39 D C -0.746 175.281 176.300 -0.454 0.000 1.140 39 D CA 1.057 54.852 54.000 -0.341 0.000 0.937 39 D CB -1.509 39.141 40.800 -0.251 0.000 1.108 39 D HN 0.215 nan 8.370 nan 0.000 0.420 40 T N -0.434 113.895 114.554 -0.374 0.000 2.907 40 T HA 0.419 4.769 4.350 0.001 0.000 0.284 40 T C 0.161 174.617 174.700 -0.407 0.000 1.004 40 T CA -0.384 61.516 62.100 -0.333 0.000 1.063 40 T CB 0.675 69.452 68.868 -0.152 0.000 0.992 40 T HN 0.083 nan 8.240 nan 0.000 0.483 41 W N 2.859 124.082 121.300 -0.127 0.000 2.437 41 W HA 0.270 4.931 4.660 0.001 0.000 0.312 41 W C 0.489 177.014 176.519 0.009 0.000 1.242 41 W CA -0.792 56.479 57.345 -0.124 0.000 1.340 41 W CB 0.411 29.636 29.460 -0.391 0.000 1.327 41 W HN 0.400 nan 8.180 nan 0.000 0.476 42 E N 4.729 125.124 120.200 0.326 0.000 2.167 42 E HA 0.217 4.568 4.350 0.001 0.000 0.284 42 E C -2.228 174.655 176.600 0.473 0.000 1.016 42 E CA -2.368 54.210 56.400 0.297 0.000 0.817 42 E CB 0.652 30.457 29.700 0.176 0.000 1.080 42 E HN 0.031 nan 8.360 nan 0.000 0.397 43 P HA -0.076 nan 4.420 nan 0.000 0.260 43 P C -0.385 177.032 177.300 0.195 0.000 1.172 43 P CA 0.535 63.808 63.100 0.289 0.000 0.760 43 P CB 0.174 31.988 31.700 0.190 0.000 0.773 44 F N 3.880 123.795 119.950 -0.058 0.000 2.532 44 F HA 0.558 5.085 4.527 0.001 0.000 0.276 44 F C 0.210 175.981 175.800 -0.047 0.000 0.911 44 F CA 0.457 58.458 58.000 0.001 0.000 1.196 44 F CB 0.239 39.294 39.000 0.092 0.000 1.087 44 F HN 0.308 nan 8.300 nan 0.000 0.775 45 A N -0.293 122.554 122.820 0.045 0.000 2.556 45 A HA 0.705 5.025 4.320 0.001 0.000 0.294 45 A C -1.202 176.331 177.584 -0.085 0.000 1.091 45 A CA -0.291 51.703 52.037 -0.072 0.000 0.704 45 A CB 1.368 20.367 19.000 -0.001 0.000 1.300 45 A HN 0.127 nan 8.150 nan 0.000 0.406 46 S N -0.891 114.754 115.700 -0.092 0.000 2.541 46 S HA 0.877 5.347 4.470 0.001 0.000 0.271 46 S C -0.317 174.201 174.600 -0.136 0.000 1.133 46 S CA 0.327 58.466 58.200 -0.102 0.000 0.876 46 S CB 1.693 64.902 63.200 0.013 0.000 1.105 46 S HN 2.461 nan 8.310 nan 0.000 0.470 47 G N 2.460 111.136 108.800 -0.208 0.000 2.342 47 G HA2 0.463 4.423 3.960 0.001 0.000 0.297 47 G HA3 0.463 4.423 3.960 0.001 0.000 0.297 47 G C -2.343 172.442 174.900 -0.192 0.000 1.313 47 G CA -0.729 44.273 45.100 -0.164 0.000 0.830 47 G HN 0.678 nan 8.290 nan 0.000 0.506 48 K N 0.295 120.611 120.400 -0.139 0.000 2.422 48 K HA 0.617 4.937 4.320 0.001 0.000 0.251 48 K C -0.057 176.472 176.600 -0.119 0.000 0.933 48 K CA -0.699 55.511 56.287 -0.130 0.000 0.798 48 K CB 2.133 34.577 32.500 -0.094 0.000 1.238 48 K HN 0.799 nan 8.250 nan 0.000 0.428 49 T N -0.613 113.864 114.554 -0.129 0.000 2.916 49 T HA 0.078 4.428 4.350 0.001 0.000 0.303 49 T C 0.844 175.482 174.700 -0.103 0.000 1.025 49 T CA -0.654 61.364 62.100 -0.136 0.000 1.142 49 T CB 0.870 69.644 68.868 -0.157 0.000 0.947 49 T HN 0.585 nan 8.240 nan 0.000 0.544 50 S N 1.757 117.390 115.700 -0.112 0.000 2.602 50 S HA 0.155 4.625 4.470 0.001 0.000 0.257 50 S C 1.209 175.772 174.600 -0.061 0.000 1.250 50 S CA -0.423 57.730 58.200 -0.078 0.000 0.986 50 S CB 0.236 63.388 63.200 -0.081 0.000 1.040 50 S HN 0.860 nan 8.310 nan 0.000 0.562 51 E N 0.090 120.267 120.200 -0.040 0.000 2.152 51 E HA -0.103 4.248 4.350 0.001 0.000 0.192 51 E C 2.040 178.624 176.600 -0.027 0.000 0.983 51 E CA 1.146 57.532 56.400 -0.024 0.000 0.818 51 E CB -0.187 29.506 29.700 -0.013 0.000 0.758 51 E HN 0.782 nan 8.360 nan 0.000 0.467 52 S N -1.529 114.147 115.700 -0.039 0.000 2.496 52 S HA 0.119 4.589 4.470 0.001 0.000 0.224 52 S C 1.457 176.018 174.600 -0.065 0.000 0.996 52 S CA 0.554 58.730 58.200 -0.040 0.000 0.927 52 S CB 0.727 63.907 63.200 -0.033 0.000 0.774 52 S HN 0.358 nan 8.310 nan 0.000 0.524 53 G N 0.225 108.970 108.800 -0.091 0.000 2.148 53 G HA2 -0.158 3.803 3.960 0.001 0.000 0.203 53 G HA3 -0.158 3.803 3.960 0.001 0.000 0.203 53 G C -0.415 174.389 174.900 -0.159 0.000 0.993 53 G CA -0.182 44.847 45.100 -0.118 0.000 0.661 53 G HN 0.563 nan 8.290 nan 0.000 0.518 54 E N -0.319 119.762 120.200 -0.198 0.000 2.187 54 E HA 0.609 4.959 4.350 0.001 0.000 0.268 54 E C -0.414 175.968 176.600 -0.363 0.000 0.896 54 E CA -0.741 55.468 56.400 -0.317 0.000 0.766 54 E CB 2.182 31.607 29.700 -0.459 0.000 1.142 54 E HN 0.161 nan 8.360 nan 0.000 0.408 55 L N 5.085 126.114 121.223 -0.323 0.000 2.272 55 L HA 0.282 4.623 4.340 0.001 0.000 0.284 55 L C -0.496 176.242 176.870 -0.219 0.000 1.045 55 L CA -0.527 54.170 54.840 -0.239 0.000 0.842 55 L CB -0.037 41.922 42.059 -0.167 0.000 1.224 55 L HN 0.561 nan 8.230 nan 0.000 0.430 56 H N 2.571 121.607 119.070 -0.056 0.000 2.500 56 H HA 0.288 4.844 4.556 0.001 0.000 0.351 56 H C 1.040 176.336 175.328 -0.054 0.000 1.281 56 H CA -0.098 55.921 56.048 -0.048 0.000 1.368 56 H CB 1.384 31.124 29.762 -0.036 0.000 1.616 56 H HN 0.725 nan 8.280 nan 0.000 0.591 57 G N 0.537 109.401 108.800 0.107 0.000 2.269 57 G HA2 -0.298 3.662 3.960 0.001 0.000 0.277 57 G HA3 -0.298 3.662 3.960 0.001 0.000 0.277 57 G C 1.260 176.150 174.900 -0.018 0.000 1.008 57 G CA 0.790 45.904 45.100 0.024 0.000 0.774 57 G HN 0.566 nan 8.290 nan 0.000 0.511 58 L N -1.289 119.912 121.223 -0.035 0.000 2.187 58 L HA 0.087 4.427 4.340 0.001 0.000 0.213 58 L C 1.645 178.457 176.870 -0.097 0.000 1.100 58 L CA 2.005 56.799 54.840 -0.077 0.000 0.765 58 L CB -0.003 41.998 42.059 -0.097 0.000 0.904 58 L HN 0.502 nan 8.230 nan 0.000 0.437 59 T N -2.433 112.068 114.554 -0.089 0.000 2.733 59 T HA 0.297 4.648 4.350 0.001 0.000 0.312 59 T C -0.751 173.944 174.700 -0.008 0.000 1.590 59 T CA -0.337 61.720 62.100 -0.071 0.000 1.005 59 T CB 1.333 70.175 68.868 -0.044 0.000 1.528 59 T HN 0.109 nan 8.240 nan 0.000 0.496 60 T N 0.569 115.147 114.554 0.039 0.000 2.927 60 T HA 0.509 4.860 4.350 0.001 0.000 0.281 60 T C 1.099 175.890 174.700 0.153 0.000 0.998 60 T CA -0.458 61.685 62.100 0.073 0.000 1.019 60 T CB 1.218 70.115 68.868 0.048 0.000 1.061 60 T HN 0.615 nan 8.240 nan 0.000 0.518 61 E N 0.695 120.977 120.200 0.137 0.000 2.086 61 E HA -0.200 4.150 4.350 0.001 0.000 0.200 61 E C 1.892 178.596 176.600 0.172 0.000 1.012 61 E CA 1.835 58.333 56.400 0.163 0.000 0.812 61 E CB -0.263 29.501 29.700 0.108 0.000 0.743 61 E HN 0.868 nan 8.360 nan 0.000 0.453 62 E N 0.185 120.465 120.200 0.134 0.000 2.072 62 E HA -0.143 4.208 4.350 0.001 0.000 0.190 62 E C 1.705 178.404 176.600 0.165 0.000 0.982 62 E CA 0.865 57.337 56.400 0.120 0.000 0.803 62 E CB 0.079 29.828 29.700 0.082 0.000 0.755 62 E HN 0.337 nan 8.360 nan 0.000 0.453 63 E N -0.431 119.889 120.200 0.200 0.000 2.358 63 E HA -0.075 4.276 4.350 0.001 0.000 0.195 63 E C -0.097 176.816 176.600 0.520 0.000 1.010 63 E CA -0.070 56.485 56.400 0.258 0.000 0.856 63 E CB 0.163 29.946 29.700 0.138 0.000 0.795 63 E HN 0.050 nan 8.360 nan 0.000 0.504 64 F N 2.549 122.653 119.950 0.256 0.000 2.368 64 F HA 0.182 4.710 4.527 0.002 0.000 0.362 64 F C -0.031 175.826 175.800 0.095 0.000 1.137 64 F CA -1.628 56.490 58.000 0.198 0.000 1.161 64 F CB 0.103 39.145 39.000 0.071 0.000 1.265 64 F HN -0.317 nan 8.300 nan 0.000 0.530 65 V N 2.253 122.221 119.914 0.090 0.000 3.113 65 V HA 0.528 4.648 4.120 0.001 0.000 0.316 65 V C -0.127 175.916 176.094 -0.085 0.000 1.125 65 V CA -1.311 60.989 62.300 -0.000 0.000 1.026 65 V CB 1.528 33.410 31.823 0.098 0.000 1.080 65 V HN 0.594 nan 8.190 nan 0.000 0.444 66 E N 0.683 120.840 120.200 -0.072 0.000 2.606 66 E HA 0.437 4.787 4.350 0.001 0.000 0.248 66 E C 0.153 176.733 176.600 -0.034 0.000 1.005 66 E CA 1.037 57.395 56.400 -0.071 0.000 0.946 66 E CB -0.282 29.393 29.700 -0.042 0.000 0.928 66 E HN 1.253 nan 8.360 nan 0.000 0.494 67 G N 3.547 112.344 108.800 -0.005 0.000 2.554 67 G HA2 0.373 4.333 3.960 0.001 0.000 0.306 67 G HA3 0.373 4.333 3.960 0.001 0.000 0.306 67 G C -1.233 173.617 174.900 -0.083 0.000 1.320 67 G CA -0.916 44.129 45.100 -0.091 0.000 0.800 67 G HN 0.489 nan 8.290 nan 0.000 0.481 68 I N 0.502 120.938 120.570 -0.225 0.000 2.377 68 I HA 0.479 4.650 4.170 0.001 0.000 0.293 68 I C -1.115 174.854 176.117 -0.246 0.000 0.987 68 I CA -0.652 60.575 61.300 -0.122 0.000 1.185 68 I CB 1.579 39.556 38.000 -0.039 0.000 1.341 68 I HN 0.343 nan 8.210 nan 0.000 0.455 69 Y N 4.115 124.208 120.300 -0.345 0.000 2.499 69 Y HA 0.449 4.999 4.550 0.000 0.000 0.347 69 Y C -0.141 175.577 175.900 -0.303 0.000 0.987 69 Y CA -1.088 56.787 58.100 -0.374 0.000 1.044 69 Y CB 1.866 39.896 38.460 -0.717 0.000 1.245 69 Y HN 0.376 nan 8.280 nan 0.000 0.461 70 K N 2.038 122.378 120.400 -0.100 0.000 2.367 70 K HA 0.649 4.970 4.320 0.001 0.000 0.263 70 K C -1.814 174.813 176.600 0.045 0.000 1.000 70 K CA -0.465 55.691 56.287 -0.218 0.000 0.891 70 K CB 0.848 32.831 32.500 -0.862 0.000 1.117 70 K HN 0.528 nan 8.250 nan 0.000 0.443 71 V N 4.272 124.270 119.914 0.141 0.000 2.364 71 V HA 0.226 4.347 4.120 0.001 0.000 0.272 71 V C -0.196 175.902 176.094 0.007 0.000 1.036 71 V CA -0.532 61.825 62.300 0.094 0.000 0.880 71 V CB 1.070 32.974 31.823 0.136 0.000 0.991 71 V HN 0.781 nan 8.190 nan 0.000 0.460 72 E N 4.923 125.115 120.200 -0.013 0.000 2.145 72 E HA 0.572 4.923 4.350 0.001 0.000 0.270 72 E C -1.199 175.364 176.600 -0.061 0.000 0.906 72 E CA -0.584 55.780 56.400 -0.061 0.000 0.761 72 E CB 1.298 30.982 29.700 -0.026 0.000 1.116 72 E HN 0.639 nan 8.360 nan 0.000 0.408 73 I N 3.285 123.796 120.570 -0.099 0.000 2.377 73 I HA 0.132 4.303 4.170 0.001 0.000 0.293 73 I C -0.004 176.068 176.117 -0.076 0.000 0.987 73 I CA -0.662 60.562 61.300 -0.126 0.000 1.185 73 I CB 1.524 39.406 38.000 -0.196 0.000 1.341 73 I HN 0.438 nan 8.210 nan 0.000 0.455 74 D N 4.615 124.979 120.400 -0.059 0.000 2.608 74 D HA 0.007 4.648 4.640 0.001 0.000 0.224 74 D C 1.525 177.795 176.300 -0.051 0.000 1.123 74 D CA 0.053 54.052 54.000 -0.001 0.000 1.030 74 D CB 0.455 41.275 40.800 0.032 0.000 1.093 74 D HN 0.709 nan 8.370 nan 0.000 0.497 75 T N -0.733 113.771 114.554 -0.083 0.000 2.708 75 T HA -0.211 4.139 4.350 0.001 0.000 0.266 75 T C 1.851 176.555 174.700 0.008 0.000 1.037 75 T CA 0.893 62.914 62.100 -0.133 0.000 1.146 75 T CB -0.046 68.766 68.868 -0.093 0.000 0.865 75 T HN 0.227 nan 8.240 nan 0.000 0.435 76 K N 0.801 121.261 120.400 0.100 0.000 2.044 76 K HA -0.142 4.179 4.320 0.001 0.000 0.210 76 K C 2.680 179.359 176.600 0.131 0.000 1.049 76 K CA 1.691 58.068 56.287 0.149 0.000 0.927 76 K CB -0.505 32.040 32.500 0.076 0.000 0.713 76 K HN 0.379 nan 8.250 nan 0.000 0.443 77 S N -0.077 115.673 115.700 0.084 0.000 2.359 77 S HA -0.195 4.276 4.470 0.001 0.000 0.224 77 S C 1.618 176.261 174.600 0.072 0.000 1.035 77 S CA 1.535 59.778 58.200 0.070 0.000 1.018 77 S CB -0.459 62.774 63.200 0.055 0.000 0.876 77 S HN 0.442 nan 8.310 nan 0.000 0.448 78 Y N 0.544 120.781 120.300 -0.106 0.000 2.114 78 Y HA -0.191 4.360 4.550 0.001 0.000 0.284 78 Y C 2.000 177.855 175.900 -0.075 0.000 1.143 78 Y CA 1.556 59.541 58.100 -0.191 0.000 1.135 78 Y CB -0.566 37.645 38.460 -0.416 0.000 0.980 78 Y HN 0.326 nan 8.280 nan 0.000 0.499 79 W N 0.673 122.050 121.300 0.128 0.000 2.358 79 W HA -0.178 4.482 4.660 0.001 0.000 0.303 79 W C 2.512 179.025 176.519 -0.010 0.000 1.208 79 W CA 1.003 58.378 57.345 0.050 0.000 1.274 79 W CB -0.147 29.387 29.460 0.125 0.000 1.138 79 W HN -0.060 nan 8.180 nan 0.000 0.515 80 K N 0.165 120.700 120.400 0.224 0.000 2.025 80 K HA -0.083 4.238 4.320 0.001 0.000 0.207 80 K C 1.965 178.599 176.600 0.058 0.000 1.049 80 K CA 1.234 57.593 56.287 0.120 0.000 0.933 80 K CB -0.511 32.043 32.500 0.090 0.000 0.714 80 K HN 0.004 nan 8.250 nan 0.000 0.438 81 A N 0.558 123.388 122.820 0.016 0.000 2.247 81 A HA -0.040 4.281 4.320 0.001 0.000 0.205 81 A C 1.292 178.839 177.584 -0.062 0.000 1.261 81 A CA 0.888 52.907 52.037 -0.030 0.000 0.853 81 A CB -0.169 18.799 19.000 -0.053 0.000 0.793 81 A HN 0.246 nan 8.150 nan 0.000 0.487 82 L N -4.165 117.044 121.223 -0.024 0.000 3.679 82 L HA 0.402 4.743 4.340 0.001 0.000 0.342 82 L C 1.309 178.199 176.870 0.033 0.000 1.170 82 L CA 1.321 56.146 54.840 -0.025 0.000 1.221 82 L CB 0.499 42.525 42.059 -0.056 0.000 1.654 82 L HN 0.547 nan 8.230 nan 0.000 0.628 83 G N 0.184 109.016 108.800 0.052 0.000 2.391 83 G HA2 -0.194 3.766 3.960 0.001 0.000 0.204 83 G HA3 -0.194 3.766 3.960 0.001 0.000 0.204 83 G C 0.176 175.109 174.900 0.056 0.000 1.012 83 G CA 0.011 45.140 45.100 0.047 0.000 0.651 83 G HN 0.148 nan 8.290 nan 0.000 0.494 84 I N 1.681 122.298 120.570 0.079 0.000 2.612 84 I HA 0.625 4.796 4.170 0.001 0.000 0.295 84 I C 0.828 176.985 176.117 0.067 0.000 1.011 84 I CA -0.616 60.703 61.300 0.032 0.000 1.326 84 I CB 1.791 39.737 38.000 -0.090 0.000 1.427 84 I HN 0.038 nan 8.210 nan 0.000 0.537 85 S N 5.295 121.027 115.700 0.052 0.000 2.415 85 S HA 0.450 4.920 4.470 0.001 0.000 0.313 85 S C -2.161 172.473 174.600 0.058 0.000 1.067 85 S CA -1.417 56.826 58.200 0.072 0.000 1.099 85 S CB -0.060 63.184 63.200 0.074 0.000 0.991 85 S HN 0.430 nan 8.310 nan 0.000 0.491 86 P HA 0.151 nan 4.420 nan 0.000 0.274 86 P C 0.442 177.639 177.300 -0.171 0.000 1.237 86 P CA -0.528 62.572 63.100 -0.000 0.000 0.793 86 P CB 0.502 32.371 31.700 0.282 0.000 0.977 87 F N 0.986 120.558 119.950 -0.631 0.000 2.234 87 F HA 0.020 4.547 4.527 0.001 0.000 0.296 87 F C 0.859 176.382 175.800 -0.462 0.000 1.089 87 F CA 0.844 58.365 58.000 -0.799 0.000 1.343 87 F CB -0.505 37.697 39.000 -1.330 0.000 1.040 87 F HN 0.309 nan 8.300 nan 0.000 0.498 88 H N 0.547 119.484 119.070 -0.221 0.000 2.487 88 H HA 0.185 4.742 4.556 0.001 0.000 0.333 88 H C 1.244 176.432 175.328 -0.234 0.000 1.114 88 H CA -0.252 55.640 56.048 -0.259 0.000 1.310 88 H CB 0.891 30.653 29.762 -0.000 0.000 1.462 88 H HN 0.039 nan 8.280 nan 0.000 0.516 89 E N 2.098 122.150 120.200 -0.248 0.000 2.106 89 E HA -0.087 4.264 4.350 0.001 0.000 0.192 89 E C 0.326 176.802 176.600 -0.207 0.000 0.984 89 E CA 1.247 57.470 56.400 -0.296 0.000 0.806 89 E CB 0.111 29.500 29.700 -0.518 0.000 0.750 89 E HN 0.799 nan 8.360 nan 0.000 0.458 90 H N -3.442 115.623 119.070 -0.008 0.000 2.904 90 H HA 0.600 5.156 4.556 0.001 0.000 0.290 90 H C -1.533 173.687 175.328 -0.180 0.000 1.437 90 H CA -0.801 55.203 56.048 -0.073 0.000 1.147 90 H CB 0.846 30.581 29.762 -0.044 0.000 1.824 90 H HN -0.034 nan 8.280 nan 0.000 0.505 91 A N 1.365 124.124 122.820 -0.102 0.000 2.304 91 A HA 0.401 4.722 4.320 0.001 0.000 0.314 91 A C -0.463 177.033 177.584 -0.148 0.000 1.187 91 A CA -0.668 51.104 52.037 -0.441 0.000 0.810 91 A CB 0.990 19.241 19.000 -1.248 0.000 1.183 91 A HN 0.594 nan 8.150 nan 0.000 0.487 92 E N 1.218 121.433 120.200 0.026 0.000 2.197 92 E HA 0.487 4.838 4.350 0.001 0.000 0.281 92 E C -1.107 175.545 176.600 0.087 0.000 0.995 92 E CA -0.547 55.861 56.400 0.014 0.000 0.808 92 E CB 2.021 31.729 29.700 0.013 0.000 1.093 92 E HN 0.380 nan 8.360 nan 0.000 0.394 93 V N 4.037 124.000 119.914 0.081 0.000 2.349 93 V HA 0.213 4.333 4.120 0.001 0.000 0.284 93 V C -0.371 175.880 176.094 0.262 0.000 1.014 93 V CA -0.795 61.602 62.300 0.162 0.000 0.826 93 V CB 1.456 33.355 31.823 0.126 0.000 1.009 93 V HN 0.393 nan 8.190 nan 0.000 0.431 94 V N 6.954 127.015 119.914 0.246 0.000 2.370 94 V HA 0.703 4.824 4.120 0.001 0.000 0.283 94 V C -0.447 175.877 176.094 0.383 0.000 1.023 94 V CA -0.401 62.047 62.300 0.247 0.000 0.857 94 V CB 0.986 32.904 31.823 0.159 0.000 0.985 94 V HN 0.818 nan 8.190 nan 0.000 0.443 95 F N 1.494 121.533 119.950 0.147 0.000 2.665 95 F HA 0.663 5.190 4.527 0.000 0.000 0.308 95 F C -0.437 175.459 175.800 0.159 0.000 1.112 95 F CA -0.861 57.222 58.000 0.139 0.000 0.972 95 F CB 0.991 40.063 39.000 0.120 0.000 1.295 95 F HN 0.242 nan 8.300 nan 0.000 0.440 96 T N 2.710 117.371 114.554 0.178 0.000 2.832 96 T HA 0.726 5.077 4.350 0.001 0.000 0.296 96 T C -0.058 174.706 174.700 0.107 0.000 0.968 96 T CA 0.224 62.367 62.100 0.071 0.000 1.107 96 T CB 1.005 69.925 68.868 0.087 0.000 0.916 96 T HN 0.980 nan 8.240 nan 0.000 0.517 97 A N 3.029 125.783 122.820 -0.110 0.000 2.469 97 A HA 0.704 5.024 4.320 0.001 0.000 0.299 97 A C 0.474 177.874 177.584 -0.307 0.000 1.098 97 A CA -0.965 50.875 52.037 -0.329 0.000 0.737 97 A CB 0.722 19.150 19.000 -0.953 0.000 1.312 97 A HN 0.787 nan 8.150 nan 0.000 0.414 98 N N 0.425 119.002 118.700 -0.205 0.000 2.693 98 N HA -0.181 4.559 4.740 0.001 0.000 0.249 98 N C -0.036 175.454 175.510 -0.032 0.000 1.119 98 N CA 1.376 54.365 53.050 -0.102 0.000 0.717 98 N CB -0.604 37.715 38.487 -0.280 0.000 1.071 98 N HN 0.880 nan 8.380 nan 0.000 0.555 99 D N -0.697 119.711 120.400 0.014 0.000 2.325 99 D HA 0.051 4.692 4.640 0.001 0.000 0.225 99 D C 0.532 176.849 176.300 0.029 0.000 1.096 99 D CA 0.436 54.445 54.000 0.015 0.000 0.844 99 D CB -0.088 40.726 40.800 0.023 0.000 0.925 99 D HN 0.280 nan 8.370 nan 0.000 0.513 100 S N -1.286 114.438 115.700 0.040 0.000 2.589 100 S HA 0.488 4.958 4.470 0.001 0.000 0.210 100 S C 0.333 174.952 174.600 0.031 0.000 0.803 100 S CA -0.069 58.153 58.200 0.037 0.000 1.061 100 S CB -0.217 63.010 63.200 0.045 0.000 1.637 100 S HN 0.738 nan 8.310 nan 0.000 0.462 101 G N 2.234 111.050 108.800 0.027 0.000 2.707 101 G HA2 0.052 4.013 3.960 0.001 0.000 0.686 101 G HA3 0.052 4.013 3.960 0.001 0.000 0.686 101 G C -3.248 171.673 174.900 0.035 0.000 1.315 101 G CA -0.480 44.634 45.100 0.023 0.000 0.832 101 G HN 0.550 nan 8.290 nan 0.000 0.573 102 P HA 0.477 nan 4.420 nan 0.000 0.281 102 P C -0.230 177.097 177.300 0.045 0.000 1.286 102 P CA 0.033 63.163 63.100 0.049 0.000 0.772 102 P CB 0.681 32.406 31.700 0.042 0.000 0.862 103 R N 2.384 122.934 120.500 0.082 0.000 2.837 103 R HA 0.541 4.881 4.340 0.001 0.000 0.271 103 R C 0.123 176.467 176.300 0.073 0.000 0.993 103 R CA -1.003 55.094 56.100 -0.005 0.000 0.931 103 R CB 2.463 32.653 30.300 -0.183 0.000 1.206 103 R HN 0.377 nan 8.270 nan 0.000 0.474 104 R N 1.509 121.996 120.500 -0.022 0.000 2.349 104 R HA 0.315 4.656 4.340 0.001 0.000 0.299 104 R C -0.830 175.440 176.300 -0.049 0.000 1.027 104 R CA -0.403 55.746 56.100 0.082 0.000 0.958 104 R CB 0.877 31.207 30.300 0.050 0.000 1.047 104 R HN 0.515 nan 8.270 nan 0.000 0.468 105 Y N 0.010 120.362 120.300 0.086 0.000 2.446 105 Y HA 0.328 4.878 4.550 0.000 0.000 0.338 105 Y C 0.350 176.248 175.900 -0.004 0.000 1.055 105 Y CA -0.692 57.434 58.100 0.044 0.000 1.101 105 Y CB 2.573 41.095 38.460 0.104 0.000 1.221 105 Y HN 0.397 nan 8.280 nan 0.000 0.460 106 T N 4.712 119.306 114.554 0.068 0.000 2.906 106 T HA 0.422 4.772 4.350 0.001 0.000 0.302 106 T C -0.743 173.930 174.700 -0.044 0.000 1.002 106 T CA -0.569 61.538 62.100 0.012 0.000 0.988 106 T CB 0.348 69.215 68.868 -0.002 0.000 0.972 106 T HN 0.246 nan 8.240 nan 0.000 0.447 107 I N 2.910 123.440 120.570 -0.067 0.000 2.396 107 I HA 0.728 4.899 4.170 0.001 0.000 0.292 107 I C 0.394 176.469 176.117 -0.070 0.000 0.999 107 I CA -0.951 60.290 61.300 -0.099 0.000 1.310 107 I CB 0.906 38.832 38.000 -0.123 0.000 1.404 107 I HN 0.703 nan 8.210 nan 0.000 0.496 108 A N 5.046 127.832 122.820 -0.057 0.000 2.398 108 A HA 0.877 5.197 4.320 0.001 0.000 0.301 108 A C -0.736 176.829 177.584 -0.031 0.000 1.041 108 A CA -0.524 51.484 52.037 -0.049 0.000 0.711 108 A CB 1.602 20.580 19.000 -0.037 0.000 1.240 108 A HN 0.834 nan 8.150 nan 0.000 0.420 109 A N 1.537 124.331 122.820 -0.043 0.000 2.365 109 A HA 0.768 5.088 4.320 0.001 0.000 0.318 109 A C -1.189 176.387 177.584 -0.014 0.000 1.091 109 A CA -0.486 51.547 52.037 -0.008 0.000 0.763 109 A CB 1.254 20.229 19.000 -0.042 0.000 1.248 109 A HN 1.872 nan 8.150 nan 0.000 0.442 110 L N 2.973 124.227 121.223 0.051 0.000 2.325 110 L HA 0.697 5.037 4.340 0.001 0.000 0.281 110 L C -1.414 175.535 176.870 0.132 0.000 1.004 110 L CA -0.196 54.679 54.840 0.059 0.000 0.823 110 L CB 1.001 43.097 42.059 0.062 0.000 1.236 110 L HN 0.609 nan 8.230 nan 0.000 0.415 111 L N 4.491 125.787 121.223 0.123 0.000 2.317 111 L HA 0.747 5.087 4.340 0.001 0.000 0.281 111 L C -0.031 177.168 176.870 0.548 0.000 1.024 111 L CA -0.365 54.627 54.840 0.254 0.000 0.810 111 L CB 1.735 43.773 42.059 -0.035 0.000 1.240 111 L HN 0.695 nan 8.230 nan 0.000 0.427 112 S N 1.556 117.662 115.700 0.678 0.000 2.579 112 S HA 0.411 4.881 4.470 0.001 0.000 0.272 112 S C -2.158 172.685 174.600 0.405 0.000 1.141 112 S CA -0.770 57.753 58.200 0.537 0.000 0.843 112 S CB 2.422 65.784 63.200 0.270 0.000 1.122 112 S HN 0.326 nan 8.310 nan 0.000 0.468 113 P HA -0.040 nan 4.420 nan 0.000 0.215 113 P C 0.172 177.572 177.300 0.167 0.000 1.153 113 P CA 1.395 64.282 63.100 -0.355 0.000 0.853 113 P CB 0.075 31.571 31.700 -0.341 0.000 0.788 114 Y N -1.922 118.447 120.300 0.116 0.000 2.584 114 Y HA 0.468 5.019 4.550 0.001 0.000 0.254 114 Y C 0.537 176.621 175.900 0.307 0.000 1.177 114 Y CA -0.045 58.148 58.100 0.155 0.000 1.216 114 Y CB 0.625 39.057 38.460 -0.046 0.000 1.172 114 Y HN -0.173 nan 8.280 nan 0.000 0.529 115 S N 0.036 116.052 115.700 0.526 0.000 2.542 115 S HA 0.583 5.053 4.470 0.001 0.000 0.276 115 S C -1.703 173.135 174.600 0.396 0.000 1.148 115 S CA -0.539 57.911 58.200 0.416 0.000 0.886 115 S CB 0.593 63.929 63.200 0.227 0.000 1.109 115 S HN 0.210 nan 8.310 nan 0.000 0.458 116 Y N 0.690 121.048 120.300 0.096 0.000 2.625 116 Y HA 0.847 5.398 4.550 0.001 0.000 0.338 116 Y C -0.754 175.157 175.900 0.017 0.000 1.123 116 Y CA -0.790 57.332 58.100 0.036 0.000 1.046 116 Y CB 1.198 39.629 38.460 -0.049 0.000 1.299 116 Y HN 0.643 nan 8.280 nan 0.000 0.464 117 S N 1.091 116.829 115.700 0.064 0.000 2.536 117 S HA 0.715 5.185 4.470 0.001 0.000 0.287 117 S C -1.159 173.506 174.600 0.108 0.000 1.101 117 S CA -0.447 57.733 58.200 -0.032 0.000 0.950 117 S CB 1.873 65.062 63.200 -0.018 0.000 1.056 117 S HN 1.075 nan 8.310 nan 0.000 0.481 118 T N 1.414 116.011 114.554 0.072 0.000 2.887 118 T HA 0.825 5.176 4.350 0.001 0.000 0.288 118 T C -0.735 173.978 174.700 0.022 0.000 1.021 118 T CA -0.077 62.073 62.100 0.083 0.000 1.000 118 T CB 1.530 70.480 68.868 0.137 0.000 1.034 118 T HN 1.323 nan 8.240 nan 0.000 0.467 119 T N 0.513 115.066 114.554 -0.002 0.000 2.894 119 T HA 0.791 5.142 4.350 0.001 0.000 0.309 119 T C -1.144 173.528 174.700 -0.046 0.000 1.208 119 T CA -0.692 61.396 62.100 -0.020 0.000 1.016 119 T CB 1.419 70.279 68.868 -0.015 0.000 1.192 119 T HN 0.903 nan 8.240 nan 0.000 0.491 120 A N 1.703 124.491 122.820 -0.053 0.000 2.350 120 A HA 0.814 5.135 4.320 0.001 0.000 0.324 120 A C -0.756 176.792 177.584 -0.061 0.000 1.118 120 A CA -0.813 51.179 52.037 -0.074 0.000 0.783 120 A CB 1.796 20.741 19.000 -0.091 0.000 1.236 120 A HN 1.042 nan 8.150 nan 0.000 0.457 121 V N 3.288 123.163 119.914 -0.066 0.000 2.357 121 V HA 0.392 4.512 4.120 0.001 0.000 0.281 121 V C -0.288 175.736 176.094 -0.117 0.000 1.015 121 V CA -0.458 61.799 62.300 -0.072 0.000 0.827 121 V CB 1.199 32.993 31.823 -0.048 0.000 1.018 121 V HN 0.939 nan 8.190 nan 0.000 0.432 122 V N 4.788 124.598 119.914 -0.174 0.000 2.472 122 V HA 0.768 4.888 4.120 0.001 0.000 0.290 122 V C 0.016 175.977 176.094 -0.222 0.000 1.037 122 V CA 0.316 62.419 62.300 -0.328 0.000 0.908 122 V CB 2.090 33.612 31.823 -0.501 0.000 0.985 122 V HN 0.817 nan 8.190 nan 0.000 0.454 123 T N 6.622 121.044 114.554 -0.222 0.000 2.812 123 T HA 0.457 4.807 4.350 0.001 0.000 0.282 123 T C -0.127 174.507 174.700 -0.111 0.000 0.990 123 T CA -0.574 61.450 62.100 -0.127 0.000 0.960 123 T CB 0.839 69.656 68.868 -0.086 0.000 0.948 123 T HN 0.886 nan 8.240 nan 0.000 0.438 124 N N 0.000 118.653 118.700 -0.078 0.000 1.763 124 N HA 0.000 4.740 4.740 0.001 0.000 0.220 124 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 124 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667