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 3gtk_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQKNKRTQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.671 174.700 -0.048 0.000 1.109 2 T CA 0.000 62.090 62.100 -0.018 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 T N 3.747 118.218 114.554 -0.138 0.000 2.109 3 T HA -0.116 4.234 4.350 0.000 0.000 0.561 3 T C -0.304 174.238 174.700 -0.264 0.000 0.876 3 T CA 0.821 62.761 62.100 -0.267 0.000 2.982 3 T CB -1.450 67.309 68.868 -0.182 0.000 1.780 3 T HN 0.500 nan 8.240 nan 0.000 0.436 4 F N 0.419 120.200 119.950 -0.282 0.000 2.375 4 F HA 0.910 5.437 4.527 0.000 0.000 0.317 4 F C 0.420 175.886 175.800 -0.557 0.000 1.124 4 F CA -1.715 56.006 58.000 -0.465 0.000 1.050 4 F CB 0.732 39.447 39.000 -0.476 0.000 1.314 4 F HN 0.386 nan 8.300 nan 0.000 0.511 5 R N -0.175 120.051 120.500 -0.455 0.000 2.867 5 R HA 0.667 5.007 4.340 0.000 0.000 0.268 5 R C -2.039 173.953 176.300 -0.513 0.000 1.014 5 R CA -0.820 55.008 56.100 -0.454 0.000 0.946 5 R CB 1.389 31.524 30.300 -0.276 0.000 1.208 5 R HN 0.633 nan 8.270 nan 0.000 0.477 6 F N 0.077 120.014 119.950 -0.021 0.000 2.556 6 F HA 0.493 5.020 4.527 0.000 0.000 0.327 6 F C 0.151 175.958 175.800 0.013 0.000 1.059 6 F CA -0.835 57.165 58.000 0.000 0.000 0.953 6 F CB 1.462 40.457 39.000 -0.008 0.000 1.227 6 F HN 0.399 nan 8.300 nan 0.000 0.478 7 C N 3.438 122.874 119.300 0.226 0.000 2.536 7 C HA 0.565 5.025 4.460 0.000 0.000 0.396 7 C C 0.845 175.796 174.990 -0.065 0.000 1.279 7 C CA -0.862 58.201 59.018 0.075 0.000 2.148 7 C CB -0.213 27.637 27.740 0.184 0.000 2.584 7 C HN 0.978 nan 8.230 nan 0.000 0.579 8 R N 4.031 124.358 120.500 -0.288 0.000 2.896 8 R HA 0.352 4.692 4.340 0.000 0.000 0.258 8 R C 0.791 177.004 176.300 -0.146 0.000 1.240 8 R CA 0.180 56.155 56.100 -0.208 0.000 1.109 8 R CB 0.036 30.177 30.300 -0.266 0.000 1.081 8 R HN 0.795 nan 8.270 nan 0.000 0.562 9 D N -0.943 119.396 120.400 -0.103 0.000 4.570 9 D HA -0.384 4.256 4.640 0.000 0.000 0.219 9 D C 1.664 177.947 176.300 -0.027 0.000 0.595 9 D CA 2.210 56.177 54.000 -0.055 0.000 1.484 9 D CB -1.661 39.114 40.800 -0.041 0.000 0.932 9 D HN 0.796 nan 8.370 nan 0.000 0.407 10 C N 1.366 120.663 119.300 -0.005 0.000 2.432 10 C HA 0.055 4.515 4.460 0.000 0.000 0.277 10 C C 1.286 176.284 174.990 0.013 0.000 1.249 10 C CA 1.272 60.301 59.018 0.019 0.000 1.725 10 C CB -1.410 26.361 27.740 0.052 0.000 2.028 10 C HN 0.875 nan 8.230 nan 0.000 0.477 11 N N 1.493 120.202 118.700 0.016 0.000 2.846 11 N HA -0.165 4.575 4.740 0.000 0.000 0.249 11 N C -0.769 174.768 175.510 0.044 0.000 1.090 11 N CA 0.450 53.503 53.050 0.005 0.000 0.674 11 N CB -1.592 36.859 38.487 -0.060 0.000 0.938 11 N HN 0.856 nan 8.380 nan 0.000 0.559 12 N N 0.119 118.906 118.700 0.144 0.000 3.100 12 N HA 0.449 5.189 4.740 0.000 0.000 0.344 12 N C -0.403 175.313 175.510 0.344 0.000 1.413 12 N CA -0.760 52.413 53.050 0.205 0.000 0.752 12 N CB 1.035 39.620 38.487 0.163 0.000 1.519 12 N HN 0.125 nan 8.380 nan 0.000 0.620 13 M N 1.449 121.164 119.600 0.192 0.000 2.247 13 M HA 0.323 4.803 4.480 0.000 0.000 0.326 13 M C -1.077 175.014 176.300 -0.348 0.000 1.134 13 M CA -0.105 55.129 55.300 -0.110 0.000 1.136 13 M CB 0.619 33.019 32.600 -0.334 0.000 1.454 13 M HN 0.295 nan 8.290 nan 0.000 0.467 14 L N 3.734 124.674 121.223 -0.472 0.000 2.305 14 L HA 0.371 4.711 4.340 0.000 0.000 0.284 14 L C -1.633 175.035 176.870 -0.336 0.000 1.013 14 L CA -0.730 53.938 54.840 -0.286 0.000 0.819 14 L CB 0.958 42.956 42.059 -0.101 0.000 1.227 14 L HN 0.594 nan 8.230 nan 0.000 0.417 15 Y N 3.316 123.694 120.300 0.130 0.000 2.369 15 Y HA 0.391 4.941 4.550 0.000 0.000 0.337 15 Y C -1.982 174.020 175.900 0.171 0.000 0.961 15 Y CA -2.799 55.376 58.100 0.124 0.000 1.186 15 Y CB 0.519 39.010 38.460 0.052 0.000 1.139 15 Y HN 0.427 nan 8.280 nan 0.000 0.494 16 P HA 0.054 nan 4.420 nan 0.000 0.270 16 P C -0.490 176.812 177.300 0.003 0.000 1.216 16 P CA -0.114 63.028 63.100 0.070 0.000 0.788 16 P CB 0.609 32.349 31.700 0.067 0.000 0.883 17 R N 0.195 120.629 120.500 -0.111 0.000 2.644 17 R HA 0.206 4.546 4.340 0.000 0.000 0.257 17 R C -1.422 174.808 176.300 -0.117 0.000 1.082 17 R CA -0.590 55.462 56.100 -0.079 0.000 0.927 17 R CB 1.213 31.481 30.300 -0.055 0.000 1.258 17 R HN 0.499 nan 8.270 nan 0.000 0.459 18 E N 2.244 122.397 120.200 -0.079 0.000 2.266 18 E HA 0.094 4.444 4.350 0.000 0.000 0.277 18 E C -1.173 175.387 176.600 -0.067 0.000 1.018 18 E CA -0.512 55.842 56.400 -0.077 0.000 0.840 18 E CB 1.253 30.921 29.700 -0.054 0.000 1.082 18 E HN 0.521 nan 8.360 nan 0.000 0.395 19 D N 3.547 123.906 120.400 -0.068 0.000 2.352 19 D HA 0.021 4.661 4.640 0.000 0.000 0.245 19 D C 0.772 177.048 176.300 -0.040 0.000 1.224 19 D CA -0.241 53.726 54.000 -0.054 0.000 0.879 19 D CB 0.633 41.400 40.800 -0.056 0.000 1.057 19 D HN 0.278 nan 8.370 nan 0.000 0.491 20 K N 2.680 123.060 120.400 -0.034 0.000 2.074 20 K HA -0.192 4.128 4.320 0.000 0.000 0.209 20 K C 1.306 177.892 176.600 -0.023 0.000 1.048 20 K CA 1.289 57.560 56.287 -0.026 0.000 0.926 20 K CB 0.075 32.561 32.500 -0.022 0.000 0.713 20 K HN 0.622 nan 8.250 nan 0.000 0.444 21 E N 0.290 120.477 120.200 -0.023 0.000 2.021 21 E HA -0.081 4.269 4.350 0.000 0.000 0.191 21 E C 1.629 178.218 176.600 -0.019 0.000 0.971 21 E CA 0.561 56.950 56.400 -0.019 0.000 0.825 21 E CB -0.079 29.611 29.700 -0.017 0.000 0.788 21 E HN 0.129 nan 8.360 nan 0.000 0.460 22 N N 0.843 119.530 118.700 -0.021 0.000 2.398 22 N HA -0.049 4.691 4.740 0.000 0.000 0.188 22 N C -0.884 174.613 175.510 -0.023 0.000 1.122 22 N CA 0.116 53.154 53.050 -0.020 0.000 0.866 22 N CB 0.019 38.494 38.487 -0.019 0.000 0.970 22 N HN 0.064 nan 8.380 nan 0.000 0.462 23 N N 0.866 119.550 118.700 -0.027 0.000 2.568 23 N HA -0.207 4.533 4.740 0.000 0.000 0.277 23 N C -0.998 174.491 175.510 -0.036 0.000 1.200 23 N CA 0.763 53.795 53.050 -0.030 0.000 0.702 23 N CB -0.859 37.614 38.487 -0.023 0.000 0.889 23 N HN 0.645 nan 8.380 nan 0.000 0.546 24 R N -1.580 118.889 120.500 -0.051 0.000 2.781 24 R HA 0.714 5.054 4.340 0.000 0.000 0.268 24 R C -1.369 174.870 176.300 -0.101 0.000 1.047 24 R CA -1.172 54.890 56.100 -0.063 0.000 0.925 24 R CB 0.962 31.231 30.300 -0.052 0.000 1.246 24 R HN 0.026 nan 8.270 nan 0.000 0.456 25 L N 1.438 122.578 121.223 -0.137 0.000 2.307 25 L HA 0.570 4.910 4.340 0.000 0.000 0.284 25 L C -1.419 175.252 176.870 -0.332 0.000 1.023 25 L CA -0.715 53.977 54.840 -0.247 0.000 0.810 25 L CB 1.485 43.377 42.059 -0.278 0.000 1.231 25 L HN 0.596 nan 8.230 nan 0.000 0.423 26 L N 5.204 126.193 121.223 -0.391 0.000 2.410 26 L HA 0.541 4.881 4.340 0.000 0.000 0.270 26 L C -0.877 175.745 176.870 -0.415 0.000 0.983 26 L CA -0.460 54.181 54.840 -0.332 0.000 0.822 26 L CB 1.693 43.648 42.059 -0.173 0.000 1.285 26 L HN 0.428 nan 8.230 nan 0.000 0.409 27 F N 1.139 121.069 119.950 -0.034 0.000 2.457 27 F HA 0.704 5.231 4.527 0.000 0.000 0.330 27 F C 0.026 175.811 175.800 -0.026 0.000 1.069 27 F CA -0.405 57.587 58.000 -0.013 0.000 1.009 27 F CB 1.788 40.784 39.000 -0.006 0.000 1.276 27 F HN 0.577 nan 8.300 nan 0.000 0.492 28 E N -1.099 119.251 120.200 0.250 0.000 2.405 28 E HA 0.343 4.694 4.350 0.000 0.000 0.283 28 E C -1.696 175.049 176.600 0.242 0.000 1.140 28 E CA -1.269 55.239 56.400 0.180 0.000 0.904 28 E CB 0.152 29.906 29.700 0.090 0.000 1.209 28 E HN 0.754 nan 8.360 nan 0.000 0.428 29 C N 1.929 121.378 119.300 0.248 0.000 2.365 29 C HA 0.699 5.159 4.460 0.000 0.000 0.351 29 C C 1.185 176.314 174.990 0.233 0.000 1.240 29 C CA -0.481 58.696 59.018 0.265 0.000 2.062 29 C CB 0.606 28.481 27.740 0.225 0.000 2.387 29 C HN 0.898 nan 8.230 nan 0.000 0.537 30 R N 2.537 123.192 120.500 0.258 0.000 2.340 30 R HA 0.113 4.453 4.340 0.000 0.000 0.215 30 R C 0.536 176.898 176.300 0.103 0.000 1.017 30 R CA 0.754 56.931 56.100 0.130 0.000 1.111 30 R CB -0.886 29.431 30.300 0.028 0.000 1.049 30 R HN 0.874 nan 8.270 nan 0.000 0.490 31 T N -0.252 114.378 114.554 0.125 0.000 3.395 31 T HA -0.031 4.319 4.350 0.000 0.000 0.230 31 T C 2.275 177.025 174.700 0.084 0.000 0.958 31 T CA 0.548 62.705 62.100 0.095 0.000 1.377 31 T CB -0.518 68.409 68.868 0.100 0.000 1.124 31 T HN 0.505 nan 8.240 nan 0.000 0.425 32 C N 1.070 120.429 119.300 0.100 0.000 2.863 32 C HA 0.481 4.941 4.460 0.000 0.000 0.288 32 C C 2.131 177.180 174.990 0.098 0.000 1.289 32 C CA 0.687 59.761 59.018 0.093 0.000 1.720 32 C CB -0.723 27.079 27.740 0.103 0.000 2.153 32 C HN 0.549 nan 8.230 nan 0.000 0.497 33 S N -2.854 112.925 115.700 0.131 0.000 2.026 33 S HA 0.035 4.505 4.470 0.000 0.000 0.121 33 S C -0.079 174.601 174.600 0.133 0.000 0.593 33 S CA -0.058 58.208 58.200 0.110 0.000 1.663 33 S CB -1.227 62.021 63.200 0.079 0.000 0.929 33 S HN 0.634 nan 8.310 nan 0.000 0.407 34 Y N 4.160 124.495 120.300 0.059 0.000 3.073 34 Y HA 0.208 4.758 4.550 0.000 0.000 0.343 34 Y C -0.541 175.404 175.900 0.075 0.000 1.274 34 Y CA 0.782 58.919 58.100 0.062 0.000 1.554 34 Y CB 0.366 38.865 38.460 0.066 0.000 1.250 34 Y HN 0.046 nan 8.280 nan 0.000 0.622 35 V N 7.069 126.457 119.914 -0.876 0.000 2.532 35 V HA 0.231 4.351 4.120 0.000 0.000 0.294 35 V C -0.741 174.870 176.094 -0.804 0.000 1.036 35 V CA -0.850 61.058 62.300 -0.652 0.000 0.876 35 V CB 1.420 33.090 31.823 -0.257 0.000 1.012 35 V HN 0.776 nan 8.190 nan 0.000 0.432 36 E N 3.526 123.365 120.200 -0.601 0.000 2.227 36 E HA 0.645 4.995 4.350 0.000 0.000 0.268 36 E C -0.307 176.287 176.600 -0.010 0.000 0.990 36 E CA -0.902 55.385 56.400 -0.188 0.000 0.856 36 E CB 1.862 31.652 29.700 0.150 0.000 1.159 36 E HN 0.774 nan 8.360 nan 0.000 0.401 37 E N 1.080 121.295 120.200 0.025 0.000 2.345 37 E HA 0.467 4.817 4.350 0.000 0.000 0.259 37 E C -0.631 176.035 176.600 0.111 0.000 1.117 37 E CA -0.983 55.428 56.400 0.018 0.000 0.913 37 E CB 0.945 30.651 29.700 0.010 0.000 1.057 37 E HN 0.595 nan 8.360 nan 0.000 0.432 38 A N 1.358 124.209 122.820 0.051 0.000 2.304 38 A HA 0.515 4.835 4.320 0.000 0.000 0.271 38 A C 0.796 178.465 177.584 0.142 0.000 1.091 38 A CA 0.011 52.155 52.037 0.179 0.000 0.812 38 A CB 0.881 19.895 19.000 0.023 0.000 1.056 38 A HN 0.792 nan 8.150 nan 0.000 0.489 39 G N -0.115 108.788 108.800 0.172 0.000 2.688 39 G HA2 0.315 4.275 3.960 0.000 0.000 0.214 39 G HA3 0.315 4.275 3.960 0.000 0.000 0.214 39 G C 0.725 175.674 174.900 0.082 0.000 1.211 39 G CA 0.912 46.072 45.100 0.100 0.000 0.853 39 G HN 1.345 nan 8.290 nan 0.000 0.591 40 S N 0.645 116.402 115.700 0.095 0.000 2.509 40 S HA 0.540 5.010 4.470 0.000 0.000 0.297 40 S C -1.874 172.783 174.600 0.095 0.000 1.118 40 S CA -1.131 57.115 58.200 0.077 0.000 1.074 40 S CB 2.209 65.446 63.200 0.061 0.000 1.038 40 S HN 0.007 nan 8.310 nan 0.000 0.498 41 P HA 0.033 nan 4.420 nan 0.000 0.225 41 P C 0.192 177.544 177.300 0.088 0.000 1.148 41 P CA 0.194 63.331 63.100 0.062 0.000 0.779 41 P CB -0.072 31.653 31.700 0.042 0.000 0.780 42 L N 0.077 121.357 121.223 0.095 0.000 2.500 42 L HA -0.011 4.329 4.340 0.000 0.000 0.272 42 L C 1.044 178.002 176.870 0.146 0.000 1.149 42 L CA 0.637 55.540 54.840 0.105 0.000 0.897 42 L CB 0.249 42.355 42.059 0.078 0.000 1.178 42 L HN -0.222 nan 8.230 nan 0.000 0.473 43 V N 5.655 125.670 119.914 0.168 0.000 3.151 43 V HA 0.168 4.288 4.120 0.000 0.000 0.241 43 V C -0.210 176.024 176.094 0.233 0.000 1.173 43 V CA 0.070 62.499 62.300 0.215 0.000 1.154 43 V CB -0.119 31.824 31.823 0.200 0.000 0.898 43 V HN 0.745 nan 8.190 nan 0.000 0.473 44 Y N 0.671 121.015 120.300 0.074 0.000 2.534 44 Y HA 0.721 5.271 4.550 0.000 0.000 0.345 44 Y C -0.520 175.416 175.900 0.060 0.000 1.031 44 Y CA -1.138 56.997 58.100 0.058 0.000 1.022 44 Y CB 1.567 40.055 38.460 0.046 0.000 1.292 44 Y HN 0.035 nan 8.280 nan 0.000 0.459 45 R N 4.255 124.528 120.500 -0.378 0.000 2.515 45 R HA 0.199 4.539 4.340 0.000 0.000 0.278 45 R C -1.020 175.102 176.300 -0.297 0.000 1.107 45 R CA -0.412 55.594 56.100 -0.156 0.000 0.945 45 R CB 1.064 31.335 30.300 -0.048 0.000 1.219 45 R HN 0.961 nan 8.270 nan 0.000 0.434 46 H N 2.832 121.844 119.070 -0.096 0.000 2.379 46 H HA 0.231 4.787 4.556 0.000 0.000 0.308 46 H C -0.646 174.670 175.328 -0.019 0.000 1.047 46 H CA 1.432 57.458 56.048 -0.038 0.000 1.371 46 H CB 0.633 30.486 29.762 0.151 0.000 1.449 46 H HN 0.729 nan 8.280 nan 0.000 0.564 47 E N -0.098 120.230 120.200 0.212 0.000 7.203 47 E HA -0.204 4.146 4.350 0.000 0.000 0.437 47 E C 0.310 176.999 176.600 0.148 0.000 0.425 47 E CA 0.669 57.145 56.400 0.128 0.000 0.747 47 E CB -0.270 29.476 29.700 0.077 0.000 0.925 47 E HN 0.407 nan 8.360 nan 0.000 0.314 48 L N 2.664 123.915 121.223 0.048 0.000 2.577 48 L HA 0.306 4.646 4.340 0.000 0.000 0.225 48 L C 0.987 177.873 176.870 0.026 0.000 1.053 48 L CA 0.278 55.126 54.840 0.014 0.000 0.866 48 L CB 0.383 42.405 42.059 -0.061 0.000 1.132 48 L HN 0.413 nan 8.230 nan 0.000 0.486 49 I N 0.532 121.117 120.570 0.024 0.000 2.359 49 I HA 0.214 4.384 4.170 0.000 0.000 0.284 49 I C -0.623 175.513 176.117 0.031 0.000 1.018 49 I CA 0.024 61.340 61.300 0.026 0.000 1.173 49 I CB 1.465 39.478 38.000 0.020 0.000 1.326 49 I HN -0.074 nan 8.210 nan 0.000 0.462 50 T N 4.441 119.015 114.554 0.032 0.000 2.779 50 T HA 0.216 4.566 4.350 0.000 0.000 0.280 50 T C 0.841 175.557 174.700 0.025 0.000 0.987 50 T CA -0.453 61.664 62.100 0.028 0.000 0.966 50 T CB 1.239 70.123 68.868 0.027 0.000 0.933 50 T HN 0.396 nan 8.240 nan 0.000 0.442 51 N N 1.450 120.163 118.700 0.022 0.000 2.463 51 N HA 0.168 4.908 4.740 0.000 0.000 0.181 51 N C 0.027 175.537 175.510 -0.001 0.000 1.078 51 N CA 0.144 53.207 53.050 0.022 0.000 0.902 51 N CB 0.038 38.541 38.487 0.027 0.000 0.970 51 N HN 0.508 nan 8.380 nan 0.000 0.451 52 I N -1.451 119.115 120.570 -0.007 0.000 2.577 52 I HA 0.498 4.668 4.170 0.000 0.000 0.305 52 I C 1.280 177.383 176.117 -0.023 0.000 0.986 52 I CA 0.104 61.388 61.300 -0.027 0.000 1.189 52 I CB 1.463 39.448 38.000 -0.026 0.000 1.355 52 I HN 0.228 nan 8.210 nan 0.000 0.476 53 G N 3.801 112.579 108.800 -0.038 0.000 2.254 53 G HA2 -0.231 3.729 3.960 0.000 0.000 0.225 53 G HA3 -0.231 3.729 3.960 0.000 0.000 0.225 53 G C 0.976 175.856 174.900 -0.034 0.000 1.003 53 G CA 0.369 45.452 45.100 -0.028 0.000 0.622 53 G HN 0.585 nan 8.290 nan 0.000 0.507 54 E N 0.068 120.233 120.200 -0.059 0.000 2.118 54 E HA -0.018 4.332 4.350 0.000 0.000 0.195 54 E C 0.503 177.004 176.600 -0.166 0.000 0.992 54 E CA 1.428 57.776 56.400 -0.086 0.000 0.804 54 E CB -0.051 29.567 29.700 -0.136 0.000 0.741 54 E HN 0.411 nan 8.360 nan 0.000 0.458 55 T N 0.869 115.298 114.554 -0.208 0.000 3.241 55 T HA 0.522 4.872 4.350 0.000 0.000 0.387 55 T C -0.662 174.001 174.700 -0.061 0.000 1.451 55 T CA -0.401 61.605 62.100 -0.158 0.000 1.363 55 T CB 1.112 69.761 68.868 -0.365 0.000 1.074 55 T HN 0.127 nan 8.240 nan 0.000 0.598 56 A N 0.696 123.495 122.820 -0.036 0.000 2.312 56 A HA 0.916 5.236 4.320 0.000 0.000 0.310 56 A C 1.401 178.932 177.584 -0.088 0.000 1.139 56 A CA -0.110 51.894 52.037 -0.055 0.000 0.886 56 A CB 0.105 19.073 19.000 -0.053 0.000 1.350 56 A HN 1.224 nan 8.150 nan 0.000 0.479 57 G N -1.698 107.051 108.800 -0.086 0.000 2.186 57 G HA2 -0.179 3.781 3.960 0.000 0.000 0.266 57 G HA3 -0.179 3.781 3.960 0.000 0.000 0.266 57 G C 0.301 175.131 174.900 -0.116 0.000 0.982 57 G CA 0.466 45.500 45.100 -0.109 0.000 0.670 57 G HN 1.405 nan 8.290 nan 0.000 0.533 58 V N 0.908 120.775 119.914 -0.080 0.000 2.479 58 V HA 0.405 4.525 4.120 0.000 0.000 0.281 58 V C 1.184 177.262 176.094 -0.027 0.000 1.031 58 V CA 0.271 62.547 62.300 -0.040 0.000 1.038 58 V CB 0.984 32.821 31.823 0.024 0.000 0.981 58 V HN 0.351 nan 8.190 nan 0.000 0.478 59 V N 3.911 123.810 119.914 -0.026 0.000 4.198 59 V HA 0.393 4.513 4.120 0.000 0.000 0.288 59 V C 0.595 176.692 176.094 0.005 0.000 1.363 59 V CA -0.697 61.594 62.300 -0.015 0.000 0.908 59 V CB 1.335 33.142 31.823 -0.026 0.000 1.293 59 V HN 0.653 nan 8.190 nan 0.000 0.463 60 Q N -0.760 119.043 119.800 0.005 0.000 2.217 60 Q HA 0.218 4.558 4.340 0.000 0.000 0.217 60 Q C -0.064 175.942 176.000 0.010 0.000 0.844 60 Q CA 0.511 56.323 55.803 0.015 0.000 0.957 60 Q CB 0.258 29.006 28.738 0.017 0.000 1.127 60 Q HN 0.795 nan 8.270 nan 0.000 0.503 61 D N -0.510 119.889 120.400 -0.002 0.000 2.501 61 D HA 0.187 4.827 4.640 0.000 0.000 0.226 61 D C 0.680 176.971 176.300 -0.016 0.000 1.198 61 D CA 0.007 54.003 54.000 -0.007 0.000 0.830 61 D CB 0.460 41.252 40.800 -0.014 0.000 1.014 61 D HN 0.286 nan 8.370 nan 0.000 0.496 62 I N 0.003 120.565 120.570 -0.012 0.000 2.584 62 I HA 0.045 4.215 4.170 0.000 0.000 0.255 62 I C 1.692 177.803 176.117 -0.010 0.000 1.145 62 I CA 0.437 61.722 61.300 -0.025 0.000 1.462 62 I CB 0.363 38.345 38.000 -0.030 0.000 1.102 62 I HN 0.074 nan 8.210 nan 0.000 0.433 63 G N 0.133 108.942 108.800 0.015 0.000 3.337 63 G HA2 -0.058 3.902 3.960 0.000 0.000 0.226 63 G HA3 -0.058 3.902 3.960 0.000 0.000 0.226 63 G C 1.012 175.919 174.900 0.012 0.000 1.295 63 G CA 0.721 45.836 45.100 0.025 0.000 1.427 63 G HN 0.530 nan 8.290 nan 0.000 0.535 64 S N -1.619 114.078 115.700 -0.004 0.000 2.918 64 S HA 0.079 4.549 4.470 0.000 0.000 0.264 64 S C 0.369 174.956 174.600 -0.021 0.000 1.078 64 S CA -0.048 58.146 58.200 -0.009 0.000 0.918 64 S CB 0.259 63.453 63.200 -0.010 0.000 0.882 64 S HN 0.116 nan 8.310 nan 0.000 0.466 65 D N 4.282 124.661 120.400 -0.035 0.000 2.520 65 D HA 0.218 4.858 4.640 0.000 0.000 0.243 65 D C -1.744 174.528 176.300 -0.047 0.000 1.160 65 D CA -1.062 52.909 54.000 -0.049 0.000 0.877 65 D CB 1.603 42.359 40.800 -0.073 0.000 1.150 65 D HN 0.194 nan 8.370 nan 0.000 0.494 66 P HA -0.000 nan 4.420 nan 0.000 0.230 66 P C 0.936 178.206 177.300 -0.050 0.000 1.168 66 P CA 0.615 63.693 63.100 -0.038 0.000 0.793 66 P CB 0.093 31.777 31.700 -0.028 0.000 0.851 67 T N -3.150 111.368 114.554 -0.060 0.000 3.160 67 T HA 0.107 4.457 4.350 0.000 0.000 0.257 67 T C 0.522 175.164 174.700 -0.096 0.000 1.147 67 T CA 0.314 62.373 62.100 -0.068 0.000 1.064 67 T CB -0.688 68.139 68.868 -0.067 0.000 0.949 67 T HN -0.016 nan 8.240 nan 0.000 0.526 68 L N 2.052 123.207 121.223 -0.113 0.000 2.322 68 L HA 0.510 4.851 4.340 0.000 0.000 0.281 68 L C -2.393 174.349 176.870 -0.215 0.000 1.014 68 L CA -2.769 51.969 54.840 -0.169 0.000 0.815 68 L CB 1.944 43.915 42.059 -0.146 0.000 1.247 68 L HN -0.044 nan 8.230 nan 0.000 0.421 69 P HA 0.270 nan 4.420 nan 0.000 0.274 69 P C -1.242 175.837 177.300 -0.369 0.000 1.231 69 P CA -0.447 62.402 63.100 -0.419 0.000 0.790 69 P CB 0.602 31.886 31.700 -0.694 0.000 0.951 70 R N 0.696 121.167 120.500 -0.047 0.000 2.451 70 R HA 0.500 4.840 4.340 0.000 0.000 0.307 70 R C -0.000 176.478 176.300 0.298 0.000 0.965 70 R CA -0.570 55.609 56.100 0.132 0.000 0.865 70 R CB 1.717 32.067 30.300 0.083 0.000 1.174 70 R HN 0.600 nan 8.270 nan 0.000 0.455 71 S N 0.411 116.383 115.700 0.453 0.000 2.747 71 S HA 0.211 4.681 4.470 0.000 0.000 0.300 71 S C 0.301 175.021 174.600 0.200 0.000 1.121 71 S CA -0.796 57.632 58.200 0.379 0.000 0.995 71 S CB 1.423 64.892 63.200 0.448 0.000 1.113 71 S HN 0.663 nan 8.310 nan 0.000 0.547 72 D N 0.272 120.737 120.400 0.108 0.000 2.722 72 D HA 0.172 4.813 4.640 0.000 0.000 0.239 72 D C 0.200 176.490 176.300 -0.017 0.000 1.249 72 D CA -0.511 53.518 54.000 0.048 0.000 0.830 72 D CB -0.125 40.695 40.800 0.034 0.000 1.025 72 D HN 0.216 nan 8.370 nan 0.000 0.486 73 R N 0.688 121.157 120.500 -0.052 0.000 2.652 73 R HA 0.387 4.727 4.340 0.000 0.000 0.271 73 R C 0.513 176.767 176.300 -0.076 0.000 1.129 73 R CA -0.235 55.780 56.100 -0.143 0.000 1.200 73 R CB 0.738 30.857 30.300 -0.302 0.000 1.146 73 R HN 0.405 nan 8.270 nan 0.000 0.581 74 E N 0.026 120.104 120.200 -0.203 0.000 2.312 74 E HA 0.260 4.610 4.350 0.000 0.000 0.267 74 E C -1.162 175.126 176.600 -0.521 0.000 0.894 74 E CA -0.782 55.463 56.400 -0.258 0.000 0.773 74 E CB 1.576 31.107 29.700 -0.281 0.000 1.241 74 E HN 0.585 nan 8.360 nan 0.000 0.432 75 C N 4.196 123.253 119.300 -0.406 0.000 2.415 75 C HA 0.308 4.768 4.460 0.000 0.000 0.369 75 C C -1.446 173.244 174.990 -0.499 0.000 1.279 75 C CA -1.356 57.380 59.018 -0.469 0.000 1.886 75 C CB 0.089 27.796 27.740 -0.055 0.000 2.468 75 C HN 0.676 nan 8.230 nan 0.000 0.553 76 P HA -0.073 nan 4.420 nan 0.000 0.228 76 P C 1.088 178.260 177.300 -0.214 0.000 1.151 76 P CA 1.295 64.180 63.100 -0.358 0.000 0.770 76 P CB 0.185 31.730 31.700 -0.258 0.000 0.786 77 K N -0.838 119.426 120.400 -0.227 0.000 2.102 77 K HA -0.010 4.310 4.320 0.000 0.000 0.208 77 K C 2.175 178.797 176.600 0.038 0.000 1.027 77 K CA 1.453 57.667 56.287 -0.121 0.000 0.958 77 K CB -0.805 31.557 32.500 -0.229 0.000 0.819 77 K HN 0.223 nan 8.250 nan 0.000 0.453 78 C N -0.667 118.649 119.300 0.027 0.000 3.083 78 C HA 0.120 4.580 4.460 0.000 0.000 0.291 78 C C 0.446 175.611 174.990 0.291 0.000 1.277 78 C CA 0.457 59.542 59.018 0.111 0.000 1.748 78 C CB -0.880 26.904 27.740 0.072 0.000 2.149 78 C HN 0.676 nan 8.230 nan 0.000 0.480 79 H N 0.012 119.058 119.070 -0.040 0.000 3.189 79 H HA 0.040 4.596 4.556 0.000 0.000 0.226 79 H C -0.200 175.120 175.328 -0.012 0.000 1.208 79 H CA 0.556 56.579 56.048 -0.042 0.000 1.195 79 H CB -1.585 28.152 29.762 -0.042 0.000 1.221 79 H HN 0.764 nan 8.280 nan 0.000 0.316 80 S N -0.209 115.530 115.700 0.065 0.000 2.442 80 S HA 0.451 4.921 4.470 0.000 0.000 0.297 80 S C 0.831 175.467 174.600 0.060 0.000 1.131 80 S CA -1.059 57.184 58.200 0.071 0.000 1.092 80 S CB 2.010 65.261 63.200 0.085 0.000 0.998 80 S HN 0.381 nan 8.310 nan 0.000 0.478 81 R N 1.575 122.108 120.500 0.055 0.000 2.823 81 R HA 0.130 4.470 4.340 0.000 0.000 0.250 81 R C -0.338 176.015 176.300 0.088 0.000 1.332 81 R CA 0.120 56.253 56.100 0.055 0.000 1.259 81 R CB -0.090 30.233 30.300 0.038 0.000 1.225 81 R HN 0.654 nan 8.270 nan 0.000 0.545 82 E N 1.942 122.207 120.200 0.108 0.000 2.171 82 E HA 0.270 4.620 4.350 0.000 0.000 0.271 82 E C -0.404 176.299 176.600 0.171 0.000 0.916 82 E CA -0.492 55.982 56.400 0.123 0.000 0.774 82 E CB 1.729 31.490 29.700 0.101 0.000 1.128 82 E HN 0.373 nan 8.360 nan 0.000 0.403 83 N N -0.463 118.351 118.700 0.190 0.000 3.521 83 N HA 0.287 5.027 4.740 0.000 0.000 0.228 83 N C -1.634 174.021 175.510 0.243 0.000 1.328 83 N CA -0.672 52.522 53.050 0.240 0.000 0.907 83 N CB 1.544 40.228 38.487 0.327 0.000 1.487 83 N HN 0.252 nan 8.380 nan 0.000 0.503 84 V N 0.498 120.548 119.914 0.226 0.000 3.074 84 V HA 0.915 5.035 4.120 0.000 0.000 0.314 84 V C -1.491 174.741 176.094 0.230 0.000 1.117 84 V CA -0.489 61.908 62.300 0.162 0.000 1.014 84 V CB 1.722 33.591 31.823 0.078 0.000 1.057 84 V HN 0.783 nan 8.190 nan 0.000 0.438 85 F N 2.908 122.896 119.950 0.064 0.000 2.754 85 F HA 0.985 5.512 4.527 0.000 0.000 0.320 85 F C -1.339 174.522 175.800 0.100 0.000 1.156 85 F CA -1.620 56.260 58.000 -0.199 0.000 0.950 85 F CB 1.698 40.228 39.000 -0.782 0.000 1.388 85 F HN 0.686 nan 8.300 nan 0.000 0.485 86 F N -1.820 118.174 119.950 0.075 0.000 2.804 86 F HA 0.433 4.960 4.527 0.000 0.000 0.320 86 F C -1.358 174.490 175.800 0.080 0.000 1.135 86 F CA -1.311 56.720 58.000 0.051 0.000 0.947 86 F CB 0.794 39.783 39.000 -0.017 0.000 1.260 86 F HN 0.763 nan 8.300 nan 0.000 0.447 87 Q N 0.694 120.608 119.800 0.191 0.000 2.471 87 Q HA 0.314 4.654 4.340 0.000 0.000 0.223 87 Q C 0.161 176.343 176.000 0.303 0.000 1.045 87 Q CA -0.487 55.379 55.803 0.105 0.000 0.956 87 Q CB 1.177 29.954 28.738 0.066 0.000 1.249 87 Q HN 0.772 nan 8.270 nan 0.000 0.549 88 S N 1.212 117.088 115.700 0.293 0.000 2.887 88 S HA -0.108 4.363 4.470 0.000 0.000 0.337 88 S C 1.050 175.788 174.600 0.230 0.000 1.209 88 S CA -0.087 58.331 58.200 0.363 0.000 1.186 88 S CB 0.180 63.546 63.200 0.277 0.000 0.925 88 S HN 0.496 nan 8.310 nan 0.000 0.522 89 Q N 2.894 122.833 119.800 0.232 0.000 2.376 89 Q HA -0.162 4.178 4.340 0.000 0.000 0.211 89 Q C 0.903 176.943 176.000 0.066 0.000 0.986 89 Q CA 0.904 56.780 55.803 0.122 0.000 0.886 89 Q CB -0.083 28.697 28.738 0.069 0.000 0.927 89 Q HN 0.818 nan 8.270 nan 0.000 0.457 90 Q N 1.661 121.504 119.800 0.070 0.000 2.431 90 Q HA 0.011 4.351 4.340 0.000 0.000 0.234 90 Q C -0.526 175.503 176.000 0.048 0.000 1.203 90 Q CA -0.176 55.655 55.803 0.046 0.000 0.902 90 Q CB 0.324 29.089 28.738 0.045 0.000 1.455 90 Q HN -0.038 nan 8.270 nan 0.000 0.515 91 R N 3.774 124.295 120.500 0.035 0.000 3.688 91 R HA 0.112 4.452 4.340 0.000 0.000 0.194 91 R C -0.087 176.229 176.300 0.027 0.000 1.677 91 R CA 0.170 56.289 56.100 0.031 0.000 1.351 91 R CB -0.417 29.896 30.300 0.022 0.000 1.338 91 R HN 0.517 nan 8.270 nan 0.000 0.731 92 R N 0.399 120.917 120.500 0.031 0.000 2.782 92 R HA 0.210 4.550 4.340 0.000 0.000 0.258 92 R C 0.681 176.995 176.300 0.025 0.000 1.055 92 R CA -0.609 55.507 56.100 0.027 0.000 1.065 92 R CB 1.171 31.489 30.300 0.030 0.000 1.172 92 R HN 0.072 nan 8.270 nan 0.000 0.510 93 K N 0.024 120.437 120.400 0.021 0.000 2.076 93 K HA -0.080 4.240 4.320 0.000 0.000 0.204 93 K C 0.489 177.099 176.600 0.017 0.000 1.051 93 K CA 1.780 58.078 56.287 0.018 0.000 0.949 93 K CB 0.145 32.654 32.500 0.015 0.000 0.726 93 K HN 0.593 nan 8.250 nan 0.000 0.443 94 D N -0.196 120.215 120.400 0.018 0.000 2.395 94 D HA -0.002 4.638 4.640 0.000 0.000 0.226 94 D C -0.111 176.201 176.300 0.020 0.000 1.146 94 D CA -0.169 53.842 54.000 0.017 0.000 0.830 94 D CB -0.050 40.759 40.800 0.015 0.000 0.958 94 D HN -0.089 nan 8.370 nan 0.000 0.501 95 T N -0.525 114.044 114.554 0.025 0.000 2.715 95 T HA 0.410 4.760 4.350 0.000 0.000 0.320 95 T C 0.664 175.378 174.700 0.024 0.000 1.046 95 T CA -0.640 61.480 62.100 0.033 0.000 0.983 95 T CB 0.674 69.570 68.868 0.046 0.000 1.183 95 T HN 0.276 nan 8.240 nan 0.000 0.522 96 S N -0.764 114.951 115.700 0.026 0.000 2.664 96 S HA 0.553 5.023 4.470 0.000 0.000 0.304 96 S C 0.033 174.621 174.600 -0.020 0.000 1.099 96 S CA -1.056 57.144 58.200 -0.000 0.000 1.003 96 S CB 1.326 64.521 63.200 -0.007 0.000 1.092 96 S HN 0.650 nan 8.310 nan 0.000 0.525 97 M N 2.127 121.699 119.600 -0.048 0.000 2.853 97 M HA 0.271 4.751 4.480 0.000 0.000 0.274 97 M C -1.139 175.076 176.300 -0.142 0.000 1.289 97 M CA -0.218 55.041 55.300 -0.067 0.000 1.031 97 M CB -0.368 32.204 32.600 -0.046 0.000 1.352 97 M HN 0.539 nan 8.290 nan 0.000 0.485 98 V N 1.039 120.821 119.914 -0.221 0.000 2.785 98 V HA 0.309 4.429 4.120 0.000 0.000 0.300 98 V C 0.273 175.987 176.094 -0.633 0.000 1.062 98 V CA -0.726 61.344 62.300 -0.383 0.000 1.029 98 V CB 1.405 32.974 31.823 -0.423 0.000 1.024 98 V HN 0.316 nan 8.190 nan 0.000 0.477 99 L N 2.944 123.761 121.223 -0.677 0.000 2.357 99 L HA 0.530 4.870 4.340 0.000 0.000 0.273 99 L C -0.894 175.276 176.870 -1.167 0.000 1.080 99 L CA -0.063 54.252 54.840 -0.875 0.000 0.803 99 L CB 0.900 42.373 42.059 -0.976 0.000 1.174 99 L HN 0.491 nan 8.230 nan 0.000 0.443 100 F N 1.878 121.304 119.950 -0.873 0.000 2.430 100 F HA 0.418 4.945 4.527 0.000 0.000 0.362 100 F C -0.287 174.910 175.800 -1.004 0.000 1.103 100 F CA -0.534 56.952 58.000 -0.857 0.000 1.045 100 F CB 0.868 39.303 39.000 -0.940 0.000 1.276 100 F HN 0.158 nan 8.300 nan 0.000 0.444 101 F N 2.008 121.602 119.950 -0.593 0.000 2.371 101 F HA 0.577 5.104 4.527 0.000 0.000 0.329 101 F C 0.106 175.549 175.800 -0.595 0.000 1.107 101 F CA -1.085 56.508 58.000 -0.679 0.000 1.137 101 F CB 1.106 39.335 39.000 -1.286 0.000 1.214 101 F HN -0.064 nan 8.300 nan 0.000 0.536 102 V N 2.202 122.084 119.914 -0.053 0.000 2.325 102 V HA 0.111 4.231 4.120 0.000 0.000 0.280 102 V C -0.446 175.748 176.094 0.168 0.000 1.016 102 V CA -1.135 61.197 62.300 0.054 0.000 0.818 102 V CB 1.245 33.149 31.823 0.134 0.000 1.019 102 V HN 0.989 nan 8.190 nan 0.000 0.434 103 C N 6.261 125.727 119.300 0.277 0.000 2.519 103 C HA 0.068 4.528 4.460 0.000 0.000 0.402 103 C C 1.845 176.967 174.990 0.219 0.000 1.475 103 C CA 0.120 59.346 59.018 0.347 0.000 1.504 103 C CB -1.177 26.833 27.740 0.450 0.000 2.454 103 C HN 0.896 nan 8.230 nan 0.000 0.615 104 L N 4.626 125.957 121.223 0.180 0.000 2.168 104 L HA 0.080 4.420 4.340 0.000 0.000 0.203 104 L C 1.762 178.697 176.870 0.108 0.000 1.078 104 L CA 1.003 55.920 54.840 0.129 0.000 0.780 104 L CB -0.475 41.651 42.059 0.112 0.000 0.939 104 L HN 0.710 nan 8.230 nan 0.000 0.451 105 S N -0.233 115.532 115.700 0.109 0.000 3.072 105 S HA 0.228 4.698 4.470 0.000 0.000 0.306 105 S C 0.602 175.259 174.600 0.095 0.000 1.207 105 S CA 0.162 58.414 58.200 0.088 0.000 1.008 105 S CB -0.136 63.110 63.200 0.077 0.000 1.390 105 S HN 0.626 nan 8.310 nan 0.000 0.523 106 C N 0.120 119.475 119.300 0.090 0.000 6.014 106 C HA -0.057 4.403 4.460 0.000 0.000 0.294 106 C C -0.048 175.005 174.990 0.104 0.000 2.089 106 C CA -0.012 59.059 59.018 0.089 0.000 1.877 106 C CB -1.317 26.479 27.740 0.093 0.000 2.962 106 C HN 0.909 nan 8.230 nan 0.000 0.458 107 S N 1.702 117.488 115.700 0.142 0.000 3.722 107 S HA 0.262 4.732 4.470 0.000 0.000 0.776 107 S C -0.913 173.820 174.600 0.222 0.000 0.455 107 S CA 0.939 59.231 58.200 0.154 0.000 1.445 107 S CB -1.365 61.898 63.200 0.105 0.000 0.854 107 S HN 2.095 nan 8.310 nan 0.000 1.094 108 H N 1.183 120.339 119.070 0.144 0.000 2.949 108 H HA 0.874 5.430 4.556 0.000 0.000 0.356 108 H C -1.312 174.145 175.328 0.214 0.000 1.212 108 H CA -0.913 55.238 56.048 0.171 0.000 1.136 108 H CB 0.840 30.717 29.762 0.191 0.000 1.869 108 H HN 0.354 nan 8.280 nan 0.000 0.556 109 I N 3.996 124.237 120.570 -0.549 0.000 2.500 109 I HA 0.319 4.489 4.170 0.000 0.000 0.286 109 I C -1.059 174.807 176.117 -0.418 0.000 1.063 109 I CA -0.383 60.699 61.300 -0.363 0.000 1.062 109 I CB 0.998 38.928 38.000 -0.116 0.000 1.223 109 I HN 0.493 nan 8.210 nan 0.000 0.435 110 F N 2.077 121.857 119.950 -0.283 0.000 2.679 110 F HA 0.973 5.500 4.527 0.000 0.000 0.341 110 F C -0.412 175.487 175.800 0.166 0.000 1.095 110 F CA -0.769 57.204 58.000 -0.046 0.000 1.004 110 F CB 1.557 40.561 39.000 0.007 0.000 1.388 110 F HN 0.241 nan 8.300 nan 0.000 0.505 111 T N -0.547 114.219 114.554 0.354 0.000 2.883 111 T HA 0.334 4.684 4.350 0.000 0.000 0.296 111 T C 0.163 174.993 174.700 0.218 0.000 1.117 111 T CA -0.195 62.006 62.100 0.169 0.000 1.006 111 T CB 1.632 70.548 68.868 0.079 0.000 1.191 111 T HN 0.767 nan 8.240 nan 0.000 0.508 112 S N -0.572 115.180 115.700 0.087 0.000 2.492 112 S HA 0.084 4.554 4.470 0.000 0.000 0.218 112 S C 0.584 175.178 174.600 -0.010 0.000 1.016 112 S CA -0.168 58.086 58.200 0.090 0.000 0.916 112 S CB -0.173 63.074 63.200 0.078 0.000 0.791 112 S HN 0.698 nan 8.310 nan 0.000 0.513 113 D N 2.735 123.098 120.400 -0.061 0.000 2.455 113 D HA -0.004 4.636 4.640 0.000 0.000 0.265 113 D C 0.923 177.218 176.300 -0.009 0.000 1.284 113 D CA 0.396 54.367 54.000 -0.049 0.000 0.944 113 D CB 0.515 41.282 40.800 -0.056 0.000 1.121 113 D HN 0.472 nan 8.370 nan 0.000 0.525 114 Q N 2.665 122.458 119.800 -0.012 0.000 2.187 114 Q HA -0.028 4.312 4.340 0.000 0.000 0.199 114 Q C 0.711 176.711 176.000 0.001 0.000 0.957 114 Q CA 0.679 56.479 55.803 -0.004 0.000 0.857 114 Q CB 0.447 29.179 28.738 -0.010 0.000 0.929 114 Q HN 0.401 nan 8.270 nan 0.000 0.453 115 K N 1.057 121.456 120.400 -0.002 0.000 2.632 115 K HA 0.194 4.514 4.320 0.000 0.000 0.267 115 K C -0.199 176.407 176.600 0.010 0.000 1.028 115 K CA -0.856 55.433 56.287 0.003 0.000 1.045 115 K CB 0.371 32.871 32.500 0.000 0.000 1.400 115 K HN -0.071 nan 8.250 nan 0.000 0.522 116 N N 1.864 120.572 118.700 0.013 0.000 2.724 116 N HA -0.154 4.586 4.740 0.000 0.000 0.288 116 N C -1.220 174.309 175.510 0.031 0.000 1.645 116 N CA 0.723 53.786 53.050 0.021 0.000 1.260 116 N CB -0.745 37.755 38.487 0.022 0.000 0.937 116 N HN 0.416 nan 8.380 nan 0.000 0.486 117 K N 2.123 122.542 120.400 0.032 0.000 2.414 117 K HA 0.267 4.587 4.320 0.000 0.000 0.272 117 K C 0.381 177.010 176.600 0.050 0.000 0.993 117 K CA -0.147 56.163 56.287 0.038 0.000 0.964 117 K CB 0.701 33.220 32.500 0.032 0.000 0.925 117 K HN 0.301 nan 8.250 nan 0.000 0.487 118 R N 1.013 121.549 120.500 0.060 0.000 2.628 118 R HA 0.184 4.524 4.340 0.000 0.000 0.288 118 R C 0.082 176.422 176.300 0.067 0.000 0.980 118 R CA -0.572 55.572 56.100 0.074 0.000 0.891 118 R CB 1.801 32.163 30.300 0.104 0.000 1.188 118 R HN 0.678 nan 8.270 nan 0.000 0.450 119 T N 1.177 115.765 114.554 0.057 0.000 3.040 119 T HA 0.077 4.427 4.350 0.000 0.000 0.266 119 T C -0.217 174.509 174.700 0.044 0.000 1.005 119 T CA 0.190 62.319 62.100 0.048 0.000 0.906 119 T CB 0.133 69.023 68.868 0.036 0.000 1.082 119 T HN 0.415 nan 8.240 nan 0.000 0.531 120 Q N 0.000 119.825 119.800 0.042 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 120 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481