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 3kw1_1_H DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.053 176.300 -0.412 0.000 1.140 5 M CA 0.000 54.760 55.300 -0.899 0.000 0.988 5 M CB 0.000 31.710 32.600 -1.484 0.000 1.302 6 R N 1.329 121.657 120.500 -0.286 0.000 2.265 6 R HA 0.643 4.983 4.340 -0.000 0.000 0.319 6 R C -0.644 175.559 176.300 -0.161 0.000 1.006 6 R CA -0.720 55.281 56.100 -0.164 0.000 0.880 6 R CB 1.870 32.121 30.300 -0.081 0.000 1.077 6 R HN 0.580 nan 8.270 nan 0.000 0.454 7 V N 3.495 123.312 119.914 -0.162 0.000 2.625 7 V HA -0.044 4.076 4.120 -0.000 0.000 0.305 7 V C 1.484 177.521 176.094 -0.095 0.000 1.055 7 V CA 2.077 64.286 62.300 -0.152 0.000 1.209 7 V CB 0.616 32.360 31.823 -0.131 0.000 0.877 7 V HN 1.192 nan 8.190 nan 0.000 0.489 8 G N 2.112 110.863 108.800 -0.082 0.000 2.232 8 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.226 8 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.226 8 G C 0.256 175.160 174.900 0.006 0.000 0.996 8 G CA 0.477 45.558 45.100 -0.031 0.000 0.626 8 G HN 1.322 nan 8.290 nan 0.000 0.509 9 E N 1.079 121.282 120.200 0.006 0.000 2.452 9 E HA 0.575 4.925 4.350 -0.000 0.000 0.261 9 E C 0.351 177.036 176.600 0.143 0.000 0.987 9 E CA 0.632 57.074 56.400 0.070 0.000 0.926 9 E CB 0.209 29.950 29.700 0.068 0.000 0.934 9 E HN 0.717 nan 8.360 nan 0.000 0.452 10 R N 0.697 121.297 120.500 0.167 0.000 2.599 10 R HA 0.592 4.932 4.340 -0.000 0.000 0.295 10 R C -1.277 175.183 176.300 0.267 0.000 0.963 10 R CA -0.690 55.527 56.100 0.195 0.000 0.883 10 R CB 1.391 31.757 30.300 0.110 0.000 1.171 10 R HN 0.621 nan 8.270 nan 0.000 0.450 11 F N 1.770 121.792 119.950 0.119 0.000 2.508 11 F HA 0.423 4.950 4.527 0.000 0.000 0.325 11 F C -0.331 175.495 175.800 0.044 0.000 1.090 11 F CA -0.579 57.466 58.000 0.076 0.000 0.945 11 F CB 1.917 40.964 39.000 0.078 0.000 1.156 11 F HN 0.451 nan 8.300 nan 0.000 0.463 12 T N 3.150 117.173 114.554 -0.885 0.000 2.807 12 T HA 0.338 4.688 4.350 -0.000 0.000 0.279 12 T C -1.272 172.770 174.700 -1.097 0.000 0.993 12 T CA -0.536 61.115 62.100 -0.749 0.000 0.970 12 T CB 0.973 69.636 68.868 -0.341 0.000 0.950 12 T HN 0.763 nan 8.240 nan 0.000 0.441 13 H N 3.115 121.739 119.070 -0.742 0.000 2.539 13 H HA 0.399 4.955 4.556 -0.001 0.000 0.332 13 H C -1.219 173.929 175.328 -0.299 0.000 1.031 13 H CA -0.488 55.242 56.048 -0.530 0.000 1.206 13 H CB 1.379 30.922 29.762 -0.365 0.000 1.446 13 H HN 0.750 nan 8.280 nan 0.000 0.496 14 D N 4.599 124.858 120.400 -0.234 0.000 2.248 14 D HA 0.211 4.851 4.640 -0.000 0.000 0.246 14 D C -0.871 175.452 176.300 0.038 0.000 1.027 14 D CA -0.351 53.607 54.000 -0.070 0.000 0.853 14 D CB 2.165 42.891 40.800 -0.124 0.000 1.243 14 D HN 0.342 nan 8.370 nan 0.000 0.462 15 F N 1.627 121.524 119.950 -0.088 0.000 2.787 15 F HA 0.205 4.732 4.527 -0.000 0.000 0.340 15 F C -1.456 174.269 175.800 -0.124 0.000 1.232 15 F CA -0.738 57.220 58.000 -0.070 0.000 1.051 15 F CB 1.081 40.087 39.000 0.009 0.000 1.330 15 F HN 0.035 nan 8.300 nan 0.000 0.522 16 V N 6.598 126.119 119.914 -0.655 0.000 2.455 16 V HA 0.200 4.319 4.120 -0.000 0.000 0.273 16 V C 0.012 175.529 176.094 -0.961 0.000 1.045 16 V CA -0.520 61.419 62.300 -0.602 0.000 0.976 16 V CB 1.080 32.663 31.823 -0.399 0.000 0.993 16 V HN 0.529 nan 8.190 nan 0.000 0.475 17 V N 9.663 129.161 119.914 -0.694 0.000 2.479 17 V HA 0.176 4.296 4.120 -0.000 0.000 0.281 17 V C -1.633 174.185 176.094 -0.459 0.000 1.031 17 V CA -0.997 60.919 62.300 -0.640 0.000 1.038 17 V CB 0.826 32.325 31.823 -0.540 0.000 0.981 17 V HN 0.776 nan 8.190 nan 0.000 0.478 18 P HA 0.338 nan 4.420 nan 0.000 0.278 18 P C -2.374 174.749 177.300 -0.295 0.000 1.258 18 P CA -2.154 60.739 63.100 -0.346 0.000 0.811 18 P CB 0.602 32.034 31.700 -0.447 0.000 1.063 19 P HA -0.137 nan 4.420 nan 0.000 0.221 19 P C 0.895 178.023 177.300 -0.287 0.000 1.145 19 P CA 1.528 64.563 63.100 -0.108 0.000 0.795 19 P CB -0.511 31.186 31.700 -0.005 0.000 0.775 20 H N -1.810 116.983 119.070 -0.462 0.000 2.660 20 H HA 0.285 4.841 4.556 -0.000 0.000 0.310 20 H C 0.160 175.103 175.328 -0.640 0.000 1.080 20 H CA 0.031 55.489 56.048 -0.982 0.000 1.145 20 H CB -0.264 29.157 29.762 -0.567 0.000 1.432 20 H HN 0.018 nan 8.280 nan 0.000 0.542 21 K N 1.796 121.887 120.400 -0.515 0.000 2.861 21 K HA 0.130 4.449 4.320 -0.000 0.000 0.210 21 K C 0.401 177.073 176.600 0.121 0.000 1.112 21 K CA -0.007 55.974 56.287 -0.509 0.000 1.076 21 K CB 1.095 33.369 32.500 -0.377 0.000 0.853 21 K HN 0.505 nan 8.250 nan 0.000 0.463 22 T N -3.989 110.765 114.554 0.333 0.000 2.889 22 T HA 0.271 4.620 4.350 -0.000 0.000 0.278 22 T C 1.633 176.556 174.700 0.371 0.000 0.995 22 T CA -0.711 61.626 62.100 0.394 0.000 0.966 22 T CB 1.111 70.189 68.868 0.351 0.000 1.237 22 T HN -0.186 nan 8.240 nan 0.000 0.591 23 V N 1.727 121.742 119.914 0.169 0.000 2.343 23 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 23 V C 2.954 178.928 176.094 -0.200 0.000 1.051 23 V CA 2.256 64.485 62.300 -0.117 0.000 1.036 23 V CB -1.351 30.351 31.823 -0.200 0.000 0.654 23 V HN 0.910 nan 8.190 nan 0.000 0.451 24 R N -0.086 120.379 120.500 -0.059 0.000 2.152 24 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 24 R C 2.015 178.242 176.300 -0.121 0.000 1.117 24 R CA 1.741 57.786 56.100 -0.091 0.000 0.981 24 R CB -0.782 29.451 30.300 -0.111 0.000 0.870 24 R HN 0.590 nan 8.270 nan 0.000 0.451 25 H N 0.267 119.427 119.070 0.151 0.000 2.529 25 H HA 0.034 4.589 4.556 -0.001 0.000 0.277 25 H C 1.952 177.422 175.328 0.235 0.000 0.999 25 H CA 0.737 56.913 56.048 0.213 0.000 1.256 25 H CB 0.170 30.090 29.762 0.264 0.000 1.402 25 H HN 0.161 nan 8.280 nan 0.000 0.566 26 L N 0.093 121.446 121.223 0.216 0.000 2.056 26 L HA -0.118 4.221 4.340 -0.000 0.000 0.207 26 L C 0.043 176.677 176.870 -0.393 0.000 1.078 26 L CA 1.513 56.202 54.840 -0.251 0.000 0.749 26 L CB 0.025 41.766 42.059 -0.530 0.000 0.901 26 L HN 0.038 nan 8.230 nan 0.000 0.433 27 Y N -0.899 119.369 120.300 -0.053 0.000 2.705 27 Y HA 0.332 4.882 4.550 -0.001 0.000 0.355 27 Y C -1.824 174.111 175.900 0.058 0.000 1.039 27 Y CA -2.093 56.024 58.100 0.029 0.000 1.233 27 Y CB 0.553 39.080 38.460 0.111 0.000 1.103 27 Y HN 0.056 nan 8.280 nan 0.000 0.624 28 P HA -0.153 nan 4.420 nan 0.000 0.226 28 P C 0.935 178.297 177.300 0.103 0.000 1.153 28 P CA 1.180 64.332 63.100 0.085 0.000 0.777 28 P CB 0.383 32.122 31.700 0.066 0.000 0.794 29 E N -0.559 119.725 120.200 0.140 0.000 2.437 29 E HA 0.045 4.394 4.350 -0.000 0.000 0.189 29 E C -0.087 176.582 176.600 0.116 0.000 1.054 29 E CA -0.054 56.416 56.400 0.117 0.000 0.874 29 E CB -0.111 29.659 29.700 0.116 0.000 1.011 29 E HN -0.006 nan 8.360 nan 0.000 0.474 30 S N 1.921 117.712 115.700 0.152 0.000 2.420 30 S HA 0.316 4.786 4.470 -0.000 0.000 0.313 30 S C -1.860 172.770 174.600 0.050 0.000 1.079 30 S CA -1.592 56.655 58.200 0.079 0.000 1.104 30 S CB 1.525 64.797 63.200 0.119 0.000 0.969 30 S HN -0.118 nan 8.310 nan 0.000 0.471 31 P HA 0.041 nan 4.420 nan 0.000 0.222 31 P C 0.710 178.009 177.300 -0.001 0.000 1.153 31 P CA 0.744 63.852 63.100 0.013 0.000 0.798 31 P CB 0.162 31.861 31.700 -0.001 0.000 0.796 32 E N -1.205 118.937 120.200 -0.096 0.000 2.268 32 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 32 E C 1.273 177.814 176.600 -0.100 0.000 0.995 32 E CA 0.965 57.276 56.400 -0.149 0.000 0.836 32 E CB -0.798 28.713 29.700 -0.314 0.000 0.763 32 E HN 0.372 nan 8.360 nan 0.000 0.491 33 F N -0.681 119.238 119.950 -0.053 0.000 2.749 33 F HA 0.277 4.804 4.527 -0.001 0.000 0.300 33 F C 2.044 177.891 175.800 0.077 0.000 1.103 33 F CA -0.150 57.751 58.000 -0.166 0.000 1.342 33 F CB 0.264 39.069 39.000 -0.325 0.000 1.098 33 F HN 0.017 nan 8.300 nan 0.000 0.586 34 A N 1.033 123.995 122.820 0.236 0.000 1.948 34 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 34 A C 1.700 179.390 177.584 0.176 0.000 1.177 34 A CA 2.106 54.240 52.037 0.162 0.000 0.636 34 A CB -0.607 18.453 19.000 0.100 0.000 0.815 34 A HN 0.560 nan 8.150 nan 0.000 0.449 35 E N -1.824 118.514 120.200 0.231 0.000 2.501 35 E HA 0.315 4.664 4.350 -0.000 0.000 0.200 35 E C -0.410 176.326 176.600 0.226 0.000 1.016 35 E CA -0.665 55.845 56.400 0.183 0.000 0.921 35 E CB -0.099 29.671 29.700 0.116 0.000 1.034 35 E HN 0.554 nan 8.360 nan 0.000 0.468 36 F N 2.810 122.824 119.950 0.106 0.000 2.539 36 F HA 0.109 4.636 4.527 -0.000 0.000 0.340 36 F C -1.413 174.432 175.800 0.075 0.000 1.185 36 F CA -2.107 55.959 58.000 0.109 0.000 1.333 36 F CB 0.256 39.352 39.000 0.159 0.000 1.152 36 F HN -0.076 nan 8.300 nan 0.000 0.602 37 P HA -0.083 nan 4.420 nan 0.000 0.266 37 P C -0.761 176.638 177.300 0.165 0.000 1.186 37 P CA 0.244 63.404 63.100 0.101 0.000 0.767 37 P CB 0.390 32.119 31.700 0.048 0.000 0.820 38 E N 1.576 121.855 120.200 0.132 0.000 2.346 38 E HA 0.142 4.492 4.350 -0.000 0.000 0.317 38 E C 0.071 176.758 176.600 0.145 0.000 1.404 38 E CA -0.027 56.464 56.400 0.151 0.000 1.534 38 E CB -0.305 29.470 29.700 0.126 0.000 1.309 38 E HN 0.248 nan 8.360 nan 0.000 0.499 39 V N -2.120 117.896 119.914 0.171 0.000 2.960 39 V HA 0.483 4.602 4.120 -0.000 0.000 0.315 39 V C 0.036 176.295 176.094 0.275 0.000 1.087 39 V CA -1.338 61.072 62.300 0.183 0.000 0.982 39 V CB 1.702 33.606 31.823 0.135 0.000 1.039 39 V HN 0.244 nan 8.190 nan 0.000 0.437 40 F N 2.665 122.690 119.950 0.126 0.000 2.612 40 F HA 0.469 4.996 4.527 -0.000 0.000 0.389 40 F C 1.034 176.990 175.800 0.261 0.000 1.055 40 F CA 0.208 58.317 58.000 0.181 0.000 1.232 40 F CB 0.276 39.385 39.000 0.182 0.000 1.044 40 F HN 1.003 nan 8.300 nan 0.000 0.560 41 A N 5.119 128.002 122.820 0.105 0.000 2.371 41 A HA 0.204 4.524 4.320 -0.000 0.000 0.257 41 A C 1.194 178.712 177.584 -0.110 0.000 1.089 41 A CA -0.025 52.021 52.037 0.015 0.000 0.794 41 A CB 0.555 19.555 19.000 0.000 0.000 1.029 41 A HN 0.927 nan 8.150 nan 0.000 0.488 42 T N 2.375 116.956 114.554 0.044 0.000 2.665 42 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 42 T C 2.040 176.636 174.700 -0.173 0.000 1.035 42 T CA 2.279 64.407 62.100 0.046 0.000 1.151 42 T CB -0.523 68.444 68.868 0.165 0.000 0.862 42 T HN 0.939 nan 8.240 nan 0.000 0.438 43 G N 0.232 108.901 108.800 -0.218 0.000 2.432 43 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 43 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 43 G C 1.219 175.898 174.900 -0.368 0.000 1.135 43 G CA 0.328 45.252 45.100 -0.293 0.000 0.767 43 G HN 0.427 nan 8.290 nan 0.000 0.550 44 F N 0.072 119.810 119.950 -0.354 0.000 2.259 44 F HA 0.187 4.714 4.527 -0.000 0.000 0.298 44 F C 2.669 178.126 175.800 -0.571 0.000 1.088 44 F CA 0.938 58.685 58.000 -0.422 0.000 1.358 44 F CB -0.328 38.425 39.000 -0.411 0.000 1.040 44 F HN 0.086 nan 8.300 nan 0.000 0.505 45 M N -0.382 118.821 119.600 -0.662 0.000 2.108 45 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 45 M C 1.982 178.153 176.300 -0.214 0.000 1.066 45 M CA 1.608 56.640 55.300 -0.447 0.000 1.107 45 M CB -0.252 32.038 32.600 -0.517 0.000 1.356 45 M HN -0.001 nan 8.290 nan 0.000 0.406 46 V N 0.477 120.254 119.914 -0.228 0.000 2.343 46 V HA -0.212 3.907 4.120 -0.000 0.000 0.247 46 V C 2.626 178.602 176.094 -0.197 0.000 1.051 46 V CA 2.096 64.273 62.300 -0.204 0.000 1.036 46 V CB -1.755 29.961 31.823 -0.179 0.000 0.654 46 V HN 0.740 nan 8.190 nan 0.000 0.451 47 G N -0.231 108.480 108.800 -0.148 0.000 2.446 47 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 47 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 47 G C 1.583 176.451 174.900 -0.053 0.000 1.168 47 G CA 1.291 46.332 45.100 -0.098 0.000 0.771 47 G HN 0.444 nan 8.290 nan 0.000 0.551 48 L N 0.165 121.369 121.223 -0.032 0.000 2.109 48 L HA 0.192 4.532 4.340 -0.000 0.000 0.207 48 L C 2.888 179.659 176.870 -0.165 0.000 1.086 48 L CA 1.449 56.258 54.840 -0.053 0.000 0.760 48 L CB -0.344 41.713 42.059 -0.003 0.000 0.910 48 L HN 0.240 nan 8.230 nan 0.000 0.437 49 M N -0.866 118.640 119.600 -0.156 0.000 2.080 49 M HA -0.238 4.242 4.480 -0.000 0.000 0.260 49 M C 2.097 178.238 176.300 -0.265 0.000 1.068 49 M CA 1.976 57.156 55.300 -0.201 0.000 1.109 49 M CB -0.440 32.036 32.600 -0.206 0.000 1.342 49 M HN 0.273 nan 8.290 nan 0.000 0.405 50 E N -0.787 119.228 120.200 -0.309 0.000 2.077 50 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 50 E C 1.766 178.327 176.600 -0.064 0.000 0.989 50 E CA 1.236 57.480 56.400 -0.261 0.000 0.800 50 E CB -0.327 29.253 29.700 -0.200 0.000 0.746 50 E HN 0.595 nan 8.360 nan 0.000 0.452 51 W N 1.890 123.030 121.300 -0.268 0.000 2.335 51 W HA -0.143 4.517 4.660 -0.000 0.000 0.311 51 W C 2.392 178.807 176.519 -0.173 0.000 1.213 51 W CA 1.679 58.888 57.345 -0.228 0.000 1.274 51 W CB -0.796 28.482 29.460 -0.303 0.000 1.148 51 W HN 0.025 nan 8.180 nan 0.000 0.498 52 A N -0.277 122.441 122.820 -0.170 0.000 1.917 52 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 52 A C 2.195 179.752 177.584 -0.044 0.000 1.182 52 A CA 2.285 54.326 52.037 0.006 0.000 0.633 52 A CB -1.444 17.530 19.000 -0.042 0.000 0.819 52 A HN 0.357 nan 8.150 nan 0.000 0.448 53 C N -1.581 117.539 119.300 -0.300 0.000 2.476 53 C HA -0.023 4.437 4.460 -0.000 0.000 0.278 53 C C 2.707 177.433 174.990 -0.440 0.000 1.274 53 C CA 0.798 59.352 59.018 -0.774 0.000 1.713 53 C CB -1.270 25.819 27.740 -1.085 0.000 2.039 53 C HN 0.459 nan 8.230 nan 0.000 0.484 54 V N 1.211 121.024 119.914 -0.169 0.000 2.324 54 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 54 V C 2.605 178.689 176.094 -0.017 0.000 1.060 54 V CA 2.071 64.354 62.300 -0.028 0.000 1.042 54 V CB -0.682 31.175 31.823 0.058 0.000 0.650 54 V HN 0.524 nan 8.190 nan 0.000 0.450 55 R N -0.131 120.356 120.500 -0.022 0.000 2.081 55 R HA -0.107 4.232 4.340 -0.000 0.000 0.235 55 R C 2.448 178.555 176.300 -0.323 0.000 1.131 55 R CA 1.450 57.456 56.100 -0.157 0.000 0.960 55 R CB -0.629 29.540 30.300 -0.219 0.000 0.856 55 R HN 0.544 nan 8.270 nan 0.000 0.436 56 A N 0.971 123.581 122.820 -0.351 0.000 1.933 56 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 56 A C 2.081 179.754 177.584 0.149 0.000 1.175 56 A CA 1.412 53.345 52.037 -0.174 0.000 0.628 56 A CB -0.366 18.649 19.000 0.026 0.000 0.814 56 A HN 0.210 nan 8.150 nan 0.000 0.444 57 M N -0.768 118.934 119.600 0.171 0.000 2.506 57 M HA 0.056 4.536 4.480 -0.000 0.000 0.260 57 M C 2.291 178.738 176.300 0.245 0.000 1.104 57 M CA 0.724 56.216 55.300 0.320 0.000 1.112 57 M CB -0.159 32.598 32.600 0.261 0.000 1.401 57 M HN 0.453 nan 8.290 nan 0.000 0.473 58 A N 1.346 124.218 122.820 0.086 0.000 1.933 58 A HA -0.058 4.261 4.320 -0.000 0.000 0.218 58 A C -0.517 177.045 177.584 -0.037 0.000 1.175 58 A CA 1.206 53.256 52.037 0.021 0.000 0.628 58 A CB -1.819 17.169 19.000 -0.021 0.000 0.814 58 A HN 0.316 nan 8.150 nan 0.000 0.444 59 P HA -0.027 nan 4.420 nan 0.000 0.239 59 P C -0.135 176.879 177.300 -0.476 0.000 1.184 59 P CA 0.894 63.756 63.100 -0.397 0.000 0.760 59 P CB -0.162 31.148 31.700 -0.650 0.000 0.884 60 Y N -1.928 118.379 120.300 0.012 0.000 2.527 60 Y HA 0.272 4.822 4.550 -0.001 0.000 0.247 60 Y C 1.009 176.916 175.900 0.012 0.000 1.138 60 Y CA -0.475 57.634 58.100 0.015 0.000 1.228 60 Y CB 0.119 38.594 38.460 0.025 0.000 1.252 60 Y HN -0.188 nan 8.280 nan 0.000 0.531 61 L N 1.249 122.538 121.223 0.110 0.000 2.350 61 L HA 0.233 4.573 4.340 -0.000 0.000 0.275 61 L C 0.375 177.269 176.870 0.039 0.000 1.099 61 L CA -0.613 54.266 54.840 0.064 0.000 0.808 61 L CB 0.735 42.819 42.059 0.043 0.000 1.149 61 L HN 0.047 nan 8.230 nan 0.000 0.442 62 E N 2.547 122.771 120.200 0.040 0.000 2.371 62 E HA 0.246 4.596 4.350 -0.000 0.000 0.257 62 E C -2.187 174.437 176.600 0.040 0.000 1.134 62 E CA -1.900 54.526 56.400 0.042 0.000 0.919 62 E CB 0.142 29.879 29.700 0.062 0.000 1.025 62 E HN 0.287 nan 8.360 nan 0.000 0.438 63 P HA 0.073 nan 4.420 nan 0.000 0.265 63 P C 0.571 177.907 177.300 0.060 0.000 1.193 63 P CA 0.918 64.041 63.100 0.038 0.000 0.765 63 P CB 0.406 32.124 31.700 0.030 0.000 0.823 64 G N 1.479 110.315 108.800 0.060 0.000 2.195 64 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.246 64 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.246 64 G C -0.009 174.954 174.900 0.104 0.000 0.984 64 G CA -0.318 44.834 45.100 0.087 0.000 0.633 64 G HN 0.553 nan 8.290 nan 0.000 0.525 65 E N 0.064 120.300 120.200 0.060 0.000 2.204 65 E HA 0.597 4.947 4.350 -0.000 0.000 0.276 65 E C 0.646 177.239 176.600 -0.012 0.000 0.974 65 E CA -0.025 56.375 56.400 -0.001 0.000 0.815 65 E CB 1.673 31.350 29.700 -0.037 0.000 1.119 65 E HN 0.416 nan 8.360 nan 0.000 0.393 66 G N 0.544 109.317 108.800 -0.046 0.000 3.166 66 G HA2 0.610 4.570 3.960 -0.000 0.000 0.267 66 G HA3 0.610 4.570 3.960 -0.000 0.000 0.267 66 G C -1.082 173.769 174.900 -0.082 0.000 1.256 66 G CA -0.449 44.622 45.100 -0.048 0.000 0.859 66 G HN 0.506 nan 8.290 nan 0.000 0.590 67 S N -1.430 114.214 115.700 -0.093 0.000 2.550 67 S HA 0.763 5.233 4.470 -0.000 0.000 0.270 67 S C -1.374 173.142 174.600 -0.140 0.000 1.145 67 S CA -0.733 57.405 58.200 -0.103 0.000 0.852 67 S CB 1.594 64.777 63.200 -0.029 0.000 1.119 67 S HN 0.637 nan 8.310 nan 0.000 0.465 68 L N 1.237 122.364 121.223 -0.159 0.000 2.354 68 L HA 0.768 5.108 4.340 -0.000 0.000 0.264 68 L C 0.668 177.501 176.870 -0.062 0.000 1.008 68 L CA -1.054 53.697 54.840 -0.149 0.000 0.819 68 L CB 2.168 44.068 42.059 -0.265 0.000 1.339 68 L HN 1.014 nan 8.230 nan 0.000 0.420 69 G N -0.725 108.081 108.800 0.010 0.000 2.355 69 G HA2 0.399 4.359 3.960 -0.000 0.000 0.276 69 G HA3 0.399 4.359 3.960 -0.000 0.000 0.276 69 G C 0.598 175.519 174.900 0.035 0.000 1.198 69 G CA 0.109 45.267 45.100 0.097 0.000 0.876 69 G HN 0.747 nan 8.290 nan 0.000 0.478 70 T N -1.413 113.130 114.554 -0.019 0.000 2.985 70 T HA 0.602 4.952 4.350 -0.000 0.000 0.254 70 T C 0.657 175.368 174.700 0.019 0.000 1.021 70 T CA 0.616 62.713 62.100 -0.004 0.000 0.957 70 T CB 0.488 69.340 68.868 -0.027 0.000 1.047 70 T HN 1.319 nan 8.240 nan 0.000 0.511 71 A N 0.428 123.270 122.820 0.037 0.000 2.605 71 A HA 0.782 5.101 4.320 -0.000 0.000 0.294 71 A C -2.095 175.607 177.584 0.196 0.000 1.062 71 A CA -0.845 51.239 52.037 0.078 0.000 0.682 71 A CB 1.446 20.470 19.000 0.040 0.000 1.278 71 A HN 0.433 nan 8.150 nan 0.000 0.410 72 I N 0.262 120.926 120.570 0.157 0.000 2.692 72 I HA 0.694 4.864 4.170 -0.000 0.000 0.293 72 I C -1.399 174.771 176.117 0.089 0.000 1.200 72 I CA -0.197 61.203 61.300 0.166 0.000 1.036 72 I CB 1.970 40.032 38.000 0.103 0.000 1.258 72 I HN 0.972 nan 8.210 nan 0.000 0.421 73 C N 8.567 127.916 119.300 0.082 0.000 2.789 73 C HA 0.840 5.299 4.460 -0.000 0.000 0.324 73 C C -1.196 173.823 174.990 0.048 0.000 1.042 73 C CA -0.183 58.869 59.018 0.057 0.000 1.396 73 C CB -0.402 27.372 27.740 0.057 0.000 1.870 73 C HN 0.738 nan 8.230 nan 0.000 0.470 74 V N 3.225 123.159 119.914 0.033 0.000 3.049 74 V HA 0.879 4.999 4.120 -0.000 0.000 0.309 74 V C 0.024 176.139 176.094 0.036 0.000 1.148 74 V CA -0.332 61.984 62.300 0.026 0.000 0.990 74 V CB 1.531 33.348 31.823 -0.010 0.000 1.039 74 V HN 0.761 nan 8.190 nan 0.000 0.430 75 T N -0.474 114.108 114.554 0.047 0.000 2.899 75 T HA 0.544 4.894 4.350 -0.000 0.000 0.284 75 T C -0.385 174.381 174.700 0.110 0.000 1.004 75 T CA -0.192 61.954 62.100 0.076 0.000 1.043 75 T CB 0.882 69.793 68.868 0.071 0.000 1.013 75 T HN 1.094 nan 8.240 nan 0.000 0.518 76 H N 0.827 119.917 119.070 0.033 0.000 2.866 76 H HA 0.379 4.935 4.556 -0.000 0.000 0.287 76 H C 0.707 176.060 175.328 0.042 0.000 1.106 76 H CA -0.662 55.409 56.048 0.039 0.000 1.396 76 H CB 0.801 30.581 29.762 0.030 0.000 1.469 76 H HN 0.926 nan 8.280 nan 0.000 0.500 77 T N 0.949 115.641 114.554 0.229 0.000 3.023 77 T HA 0.495 4.844 4.350 -0.000 0.000 0.253 77 T C 0.524 175.273 174.700 0.080 0.000 1.038 77 T CA 0.131 62.300 62.100 0.114 0.000 0.962 77 T CB 0.698 69.617 68.868 0.084 0.000 1.018 77 T HN 0.407 nan 8.240 nan 0.000 0.521 78 A N 0.521 123.407 122.820 0.110 0.000 2.572 78 A HA 0.891 5.211 4.320 -0.000 0.000 0.295 78 A C -0.737 176.895 177.584 0.081 0.000 1.072 78 A CA -0.734 51.338 52.037 0.060 0.000 0.691 78 A CB 1.225 20.243 19.000 0.031 0.000 1.291 78 A HN 0.644 nan 8.150 nan 0.000 0.404 79 A N 0.488 123.331 122.820 0.040 0.000 2.303 79 A HA 0.782 5.102 4.320 -0.000 0.000 0.317 79 A C -0.037 177.599 177.584 0.086 0.000 1.149 79 A CA -0.311 51.758 52.037 0.053 0.000 0.822 79 A CB 0.502 19.512 19.000 0.016 0.000 1.131 79 A HN 0.890 nan 8.150 nan 0.000 0.493 80 T N 4.387 119.028 114.554 0.146 0.000 2.815 80 T HA 0.559 4.909 4.350 -0.000 0.000 0.289 80 T C -2.759 171.989 174.700 0.081 0.000 1.000 80 T CA -0.850 61.310 62.100 0.101 0.000 0.958 80 T CB 1.334 70.263 68.868 0.102 0.000 0.944 80 T HN 0.480 nan 8.240 nan 0.000 0.442 81 P HA 0.371 nan 4.420 nan 0.000 0.276 81 P C -2.681 174.599 177.300 -0.032 0.000 1.244 81 P CA -1.930 61.181 63.100 0.018 0.000 0.801 81 P CB -0.409 31.293 31.700 0.004 0.000 1.006 82 P HA 0.110 nan 4.420 nan 0.000 0.266 82 P C 0.950 178.185 177.300 -0.108 0.000 1.195 82 P CA 1.280 64.323 63.100 -0.096 0.000 0.768 82 P CB -0.019 31.642 31.700 -0.066 0.000 0.838 83 G N 1.102 109.805 108.800 -0.161 0.000 2.238 83 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 83 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 83 G C -0.072 174.741 174.900 -0.145 0.000 0.996 83 G CA -0.466 44.549 45.100 -0.141 0.000 0.632 83 G HN 0.440 nan 8.290 nan 0.000 0.503 84 L N 1.623 122.754 121.223 -0.153 0.000 2.421 84 L HA 0.539 4.879 4.340 -0.000 0.000 0.263 84 L C 0.571 177.332 176.870 -0.182 0.000 1.122 84 L CA -0.467 54.292 54.840 -0.135 0.000 0.804 84 L CB 1.297 43.294 42.059 -0.105 0.000 1.150 84 L HN 0.084 nan 8.230 nan 0.000 0.457 85 T N 1.788 116.261 114.554 -0.135 0.000 2.729 85 T HA 0.283 4.633 4.350 -0.000 0.000 0.296 85 T C -0.071 174.575 174.700 -0.090 0.000 0.928 85 T CA -0.371 61.649 62.100 -0.133 0.000 1.045 85 T CB 0.976 69.788 68.868 -0.093 0.000 0.902 85 T HN 0.164 nan 8.240 nan 0.000 0.500 86 V N 4.768 124.625 119.914 -0.095 0.000 2.432 86 V HA 0.329 4.449 4.120 -0.000 0.000 0.275 86 V C 0.578 176.694 176.094 0.037 0.000 1.043 86 V CA -0.509 61.778 62.300 -0.021 0.000 0.925 86 V CB 1.442 33.236 31.823 -0.049 0.000 0.985 86 V HN 0.926 nan 8.190 nan 0.000 0.466 87 T N 4.816 119.397 114.554 0.045 0.000 2.771 87 T HA 0.526 4.876 4.350 -0.000 0.000 0.281 87 T C -0.290 174.424 174.700 0.023 0.000 0.982 87 T CA -0.353 61.756 62.100 0.015 0.000 0.978 87 T CB 1.510 70.367 68.868 -0.019 0.000 0.930 87 T HN 0.328 nan 8.240 nan 0.000 0.447 88 V N 3.830 123.740 119.914 -0.006 0.000 2.435 88 V HA 0.440 4.560 4.120 -0.000 0.000 0.290 88 V C 0.375 176.434 176.094 -0.057 0.000 1.030 88 V CA -0.610 61.677 62.300 -0.021 0.000 0.881 88 V CB 1.773 33.563 31.823 -0.056 0.000 0.983 88 V HN 0.957 nan 8.190 nan 0.000 0.445 89 T N 4.451 118.993 114.554 -0.021 0.000 2.794 89 T HA 0.714 5.064 4.350 -0.000 0.000 0.280 89 T C -0.115 174.618 174.700 0.055 0.000 0.987 89 T CA -0.293 61.802 62.100 -0.009 0.000 0.993 89 T CB 1.449 70.320 68.868 0.006 0.000 0.939 89 T HN 0.898 nan 8.240 nan 0.000 0.449 90 A N 3.099 125.986 122.820 0.112 0.000 2.335 90 A HA 0.687 5.007 4.320 -0.000 0.000 0.304 90 A C -0.477 177.328 177.584 0.369 0.000 1.118 90 A CA -0.728 51.440 52.037 0.218 0.000 0.757 90 A CB 1.059 20.129 19.000 0.116 0.000 1.188 90 A HN 0.784 nan 8.150 nan 0.000 0.460 91 E N 2.764 123.210 120.200 0.411 0.000 2.199 91 E HA 0.429 4.778 4.350 -0.000 0.000 0.265 91 E C -1.504 175.248 176.600 0.254 0.000 0.882 91 E CA -0.784 55.799 56.400 0.304 0.000 0.759 91 E CB 1.354 31.147 29.700 0.155 0.000 1.148 91 E HN 0.629 nan 8.360 nan 0.000 0.412 92 L N 5.258 126.482 121.223 0.002 0.000 2.418 92 L HA 0.178 4.517 4.340 -0.000 0.000 0.274 92 L C 0.960 177.649 176.870 -0.302 0.000 1.135 92 L CA 0.680 55.214 54.840 -0.509 0.000 0.870 92 L CB 0.394 42.018 42.059 -0.725 0.000 1.154 92 L HN 0.650 nan 8.230 nan 0.000 0.462 93 R N 2.034 122.343 120.500 -0.318 0.000 2.128 93 R HA 0.224 4.564 4.340 -0.000 0.000 0.211 93 R C -0.113 176.067 176.300 -0.200 0.000 1.067 93 R CA 0.834 56.822 56.100 -0.187 0.000 1.010 93 R CB 0.146 30.375 30.300 -0.119 0.000 0.922 93 R HN 0.796 nan 8.270 nan 0.000 0.457 94 S N -1.050 114.486 115.700 -0.274 0.000 2.565 94 S HA 0.394 4.864 4.470 -0.000 0.000 0.274 94 S C -1.053 173.393 174.600 -0.256 0.000 1.144 94 S CA -1.057 57.015 58.200 -0.214 0.000 0.849 94 S CB 2.204 65.315 63.200 -0.148 0.000 1.103 94 S HN -0.137 nan 8.310 nan 0.000 0.455 95 V N 1.438 121.234 119.914 -0.197 0.000 2.380 95 V HA 0.548 4.668 4.120 -0.000 0.000 0.286 95 V C -0.906 175.119 176.094 -0.115 0.000 1.015 95 V CA -0.439 61.757 62.300 -0.173 0.000 0.834 95 V CB 0.945 32.666 31.823 -0.169 0.000 1.009 95 V HN 0.932 nan 8.190 nan 0.000 0.428 96 E N 3.575 123.718 120.200 -0.096 0.000 2.121 96 E HA 0.617 4.967 4.350 -0.000 0.000 0.255 96 E C 0.853 177.422 176.600 -0.052 0.000 0.906 96 E CA 0.760 57.120 56.400 -0.066 0.000 0.745 96 E CB 1.279 30.944 29.700 -0.058 0.000 1.155 96 E HN 0.941 nan 8.360 nan 0.000 0.424 97 G N 3.133 111.907 108.800 -0.044 0.000 2.557 97 G HA2 -0.418 3.541 3.960 -0.000 0.000 0.292 97 G HA3 -0.418 3.541 3.960 -0.000 0.000 0.292 97 G C 0.801 175.680 174.900 -0.035 0.000 1.162 97 G CA 0.228 45.310 45.100 -0.030 0.000 0.964 97 G HN 0.536 nan 8.290 nan 0.000 0.541 98 R N 0.805 121.286 120.500 -0.032 0.000 2.359 98 R HA 0.239 4.578 4.340 -0.000 0.000 0.231 98 R C 0.576 176.850 176.300 -0.044 0.000 0.913 98 R CA -0.137 55.939 56.100 -0.041 0.000 1.075 98 R CB 0.223 30.497 30.300 -0.044 0.000 1.087 98 R HN 0.182 nan 8.270 nan 0.000 0.515 99 R N 1.068 121.539 120.500 -0.049 0.000 2.338 99 R HA 0.335 4.675 4.340 -0.000 0.000 0.317 99 R C -0.971 175.281 176.300 -0.081 0.000 0.968 99 R CA -0.710 55.358 56.100 -0.053 0.000 0.849 99 R CB 1.493 31.764 30.300 -0.049 0.000 1.128 99 R HN -0.084 nan 8.270 nan 0.000 0.448 100 L N 1.184 122.363 121.223 -0.072 0.000 2.346 100 L HA 0.420 4.760 4.340 -0.000 0.000 0.276 100 L C -0.074 176.671 176.870 -0.207 0.000 1.006 100 L CA -0.204 54.526 54.840 -0.183 0.000 0.817 100 L CB 2.159 44.153 42.059 -0.108 0.000 1.272 100 L HN 0.477 nan 8.230 nan 0.000 0.421 101 S N 1.071 116.543 115.700 -0.380 0.000 2.482 101 S HA 0.704 5.173 4.470 -0.000 0.000 0.303 101 S C -1.534 172.823 174.600 -0.405 0.000 1.091 101 S CA -0.596 57.470 58.200 -0.224 0.000 1.057 101 S CB 0.992 64.109 63.200 -0.138 0.000 1.031 101 S HN 0.396 nan 8.310 nan 0.000 0.485 102 W N 1.408 122.706 121.300 -0.003 0.000 2.844 102 W HA 0.580 5.240 4.660 -0.000 0.000 0.340 102 W C 0.092 176.641 176.519 0.050 0.000 1.093 102 W CA -0.910 56.457 57.345 0.037 0.000 1.212 102 W CB 1.074 30.586 29.460 0.086 0.000 1.422 102 W HN 0.435 nan 8.180 nan 0.000 0.515 103 R N 2.119 122.784 120.500 0.275 0.000 2.368 103 R HA 0.654 4.994 4.340 -0.000 0.000 0.302 103 R C -0.903 175.527 176.300 0.217 0.000 1.002 103 R CA -0.460 55.756 56.100 0.193 0.000 0.929 103 R CB 0.976 31.348 30.300 0.120 0.000 1.073 103 R HN 0.489 nan 8.270 nan 0.000 0.464 104 V N -0.086 119.921 119.914 0.156 0.000 2.823 104 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 104 V C -0.684 175.450 176.094 0.068 0.000 1.072 104 V CA -0.684 61.679 62.300 0.106 0.000 0.937 104 V CB 1.918 33.782 31.823 0.069 0.000 1.013 104 V HN 0.716 nan 8.190 nan 0.000 0.430 105 S N 1.601 117.332 115.700 0.052 0.000 2.541 105 S HA 0.923 5.392 4.470 -0.000 0.000 0.271 105 S C -0.657 173.972 174.600 0.048 0.000 1.133 105 S CA 0.107 58.338 58.200 0.051 0.000 0.876 105 S CB 1.751 64.984 63.200 0.055 0.000 1.105 105 S HN 1.923 nan 8.310 nan 0.000 0.470 106 A N 3.040 125.901 122.820 0.069 0.000 2.449 106 A HA 0.795 5.115 4.320 -0.000 0.000 0.302 106 A C -1.441 176.234 177.584 0.151 0.000 1.048 106 A CA -0.457 51.633 52.037 0.088 0.000 0.708 106 A CB 1.407 20.450 19.000 0.071 0.000 1.274 106 A HN 0.831 nan 8.150 nan 0.000 0.410 107 H N 1.536 120.621 119.070 0.024 0.000 2.894 107 H HA 0.326 4.882 4.556 -0.001 0.000 0.367 107 H C -1.235 174.098 175.328 0.009 0.000 1.144 107 H CA -0.166 55.895 56.048 0.022 0.000 1.180 107 H CB 2.312 32.078 29.762 0.007 0.000 1.758 107 H HN 0.778 nan 8.280 nan 0.000 0.541 108 D N 2.055 122.402 120.400 -0.088 0.000 2.427 108 D HA 0.169 4.809 4.640 -0.000 0.000 0.224 108 D C 1.416 177.713 176.300 -0.005 0.000 1.157 108 D CA 0.411 54.385 54.000 -0.042 0.000 0.828 108 D CB 0.069 40.827 40.800 -0.070 0.000 0.974 108 D HN 0.930 nan 8.370 nan 0.000 0.498 109 G N -0.824 108.075 108.800 0.164 0.000 2.267 109 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.257 109 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.257 109 G C 0.916 175.874 174.900 0.096 0.000 0.998 109 G CA 0.523 45.720 45.100 0.162 0.000 0.620 109 G HN 0.392 nan 8.290 nan 0.000 0.529 110 V N -0.232 119.649 119.914 -0.056 0.000 2.996 110 V HA 0.317 4.436 4.120 -0.000 0.000 0.235 110 V C 0.622 176.625 176.094 -0.152 0.000 1.205 110 V CA 1.456 63.719 62.300 -0.061 0.000 1.225 110 V CB 0.441 32.234 31.823 -0.051 0.000 0.995 110 V HN 0.373 nan 8.190 nan 0.000 0.484 111 D N 0.048 120.248 120.400 -0.332 0.000 2.547 111 D HA 0.363 5.002 4.640 -0.000 0.000 0.231 111 D C -0.827 175.073 176.300 -0.667 0.000 1.099 111 D CA -0.410 53.387 54.000 -0.338 0.000 0.901 111 D CB 2.634 43.352 40.800 -0.137 0.000 1.478 111 D HN 0.283 nan 8.370 nan 0.000 0.471 112 E N 0.797 120.785 120.200 -0.353 0.000 2.324 112 E HA 0.159 4.509 4.350 -0.000 0.000 0.271 112 E C 0.660 177.244 176.600 -0.026 0.000 1.028 112 E CA -0.075 56.271 56.400 -0.090 0.000 0.890 112 E CB 0.506 30.280 29.700 0.124 0.000 1.004 112 E HN 0.546 nan 8.360 nan 0.000 0.431 113 I N 1.368 121.954 120.570 0.026 0.000 4.035 113 I HA 0.546 4.716 4.170 -0.000 0.000 0.321 113 I C 0.691 176.884 176.117 0.127 0.000 1.289 113 I CA -0.035 61.328 61.300 0.105 0.000 1.236 113 I CB 0.697 38.786 38.000 0.149 0.000 1.076 113 I HN 0.478 nan 8.210 nan 0.000 0.418 114 G N 0.618 109.460 108.800 0.070 0.000 2.411 114 G HA2 0.503 4.462 3.960 -0.000 0.000 0.295 114 G HA3 0.503 4.462 3.960 -0.000 0.000 0.295 114 G C -1.308 173.613 174.900 0.035 0.000 1.542 114 G CA 0.076 45.198 45.100 0.035 0.000 0.814 114 G HN 0.518 nan 8.290 nan 0.000 0.557 115 S N -0.875 114.845 115.700 0.034 0.000 2.595 115 S HA 1.003 5.473 4.470 -0.000 0.000 0.270 115 S C 0.114 174.740 174.600 0.043 0.000 1.145 115 S CA 0.435 58.660 58.200 0.042 0.000 0.825 115 S CB 1.529 64.762 63.200 0.054 0.000 1.107 115 S HN 2.780 nan 8.310 nan 0.000 0.461 116 G N 0.741 109.574 108.800 0.054 0.000 2.553 116 G HA2 0.502 4.462 3.960 -0.000 0.000 0.106 116 G HA3 0.502 4.462 3.960 -0.000 0.000 0.106 116 G C -0.544 174.408 174.900 0.087 0.000 1.126 116 G CA 0.482 45.619 45.100 0.062 0.000 1.075 116 G HN 2.045 nan 8.290 nan 0.000 0.472 117 T N -2.516 112.099 114.554 0.102 0.000 2.883 117 T HA 0.780 5.130 4.350 -0.000 0.000 0.296 117 T C -1.129 173.702 174.700 0.219 0.000 1.117 117 T CA -0.394 61.795 62.100 0.148 0.000 1.006 117 T CB 2.425 71.360 68.868 0.111 0.000 1.191 117 T HN 1.134 nan 8.240 nan 0.000 0.508 118 H N 0.149 119.304 119.070 0.141 0.000 2.954 118 H HA 0.462 5.018 4.556 -0.000 0.000 0.361 118 H C -1.647 173.820 175.328 0.233 0.000 1.122 118 H CA -0.542 55.589 56.048 0.138 0.000 1.217 118 H CB 2.094 31.909 29.762 0.088 0.000 1.776 118 H HN 0.697 nan 8.280 nan 0.000 0.533 119 E N 3.295 123.330 120.200 -0.274 0.000 2.199 119 E HA 0.416 4.766 4.350 -0.000 0.000 0.269 119 E C -0.708 175.660 176.600 -0.387 0.000 0.899 119 E CA -0.668 55.617 56.400 -0.192 0.000 0.772 119 E CB 2.102 31.761 29.700 -0.068 0.000 1.155 119 E HN 0.418 nan 8.360 nan 0.000 0.408 120 R N 1.192 121.604 120.500 -0.147 0.000 2.803 120 R HA 0.858 5.197 4.340 -0.000 0.000 0.276 120 R C -1.159 175.121 176.300 -0.033 0.000 0.978 120 R CA -1.278 54.767 56.100 -0.092 0.000 0.939 120 R CB 2.105 32.416 30.300 0.019 0.000 1.179 120 R HN 0.476 nan 8.270 nan 0.000 0.472 121 A N 1.914 124.702 122.820 -0.054 0.000 2.330 121 A HA 0.457 4.777 4.320 -0.000 0.000 0.313 121 A C -0.350 177.186 177.584 -0.081 0.000 1.124 121 A CA -0.691 51.310 52.037 -0.060 0.000 0.774 121 A CB 1.257 20.216 19.000 -0.069 0.000 1.198 121 A HN 0.418 nan 8.150 nan 0.000 0.465 122 V N 3.794 123.665 119.914 -0.072 0.000 2.572 122 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 122 V C 0.263 176.259 176.094 -0.164 0.000 1.039 122 V CA 0.527 62.765 62.300 -0.104 0.000 1.055 122 V CB 0.110 31.880 31.823 -0.089 0.000 0.969 122 V HN 0.733 nan 8.190 nan 0.000 0.482 123 I N 1.330 121.783 120.570 -0.195 0.000 2.785 123 I HA 0.580 4.750 4.170 -0.000 0.000 0.302 123 I C -0.427 175.569 176.117 -0.202 0.000 1.069 123 I CA -0.905 60.282 61.300 -0.189 0.000 1.045 123 I CB 2.075 39.941 38.000 -0.224 0.000 1.236 123 I HN 0.394 nan 8.210 nan 0.000 0.429 124 H N 4.940 124.036 119.070 0.042 0.000 2.705 124 H HA 0.373 4.928 4.556 -0.000 0.000 0.291 124 H C 0.740 176.125 175.328 0.095 0.000 1.085 124 H CA -0.169 55.914 56.048 0.058 0.000 1.357 124 H CB 1.904 31.702 29.762 0.060 0.000 1.419 124 H HN 0.695 nan 8.280 nan 0.000 0.462 125 L N 1.895 123.224 121.223 0.177 0.000 2.012 125 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 125 L C 2.183 179.166 176.870 0.188 0.000 1.073 125 L CA 1.556 56.496 54.840 0.166 0.000 0.748 125 L CB -0.128 41.996 42.059 0.108 0.000 0.891 125 L HN 0.584 nan 8.230 nan 0.000 0.431 126 E N -0.180 120.105 120.200 0.141 0.000 2.106 126 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 126 E C 2.167 178.822 176.600 0.093 0.000 0.984 126 E CA 1.055 57.513 56.400 0.097 0.000 0.806 126 E CB 0.028 29.765 29.700 0.061 0.000 0.750 126 E HN 0.326 nan 8.360 nan 0.000 0.458 127 K N 0.421 120.895 120.400 0.124 0.000 2.025 127 K HA -0.176 4.143 4.320 -0.000 0.000 0.207 127 K C 1.991 178.666 176.600 0.124 0.000 1.049 127 K CA 1.125 57.477 56.287 0.109 0.000 0.933 127 K CB -0.199 32.385 32.500 0.140 0.000 0.714 127 K HN 0.041 nan 8.250 nan 0.000 0.438 128 F N 2.317 122.302 119.950 0.058 0.000 2.102 128 F HA -0.211 4.315 4.527 -0.000 0.000 0.298 128 F C 1.732 177.548 175.800 0.026 0.000 1.105 128 F CA 1.633 59.656 58.000 0.040 0.000 1.239 128 F CB -0.374 38.648 39.000 0.037 0.000 0.991 128 F HN 0.142 nan 8.300 nan 0.000 0.474 129 N N 1.004 119.719 118.700 0.025 0.000 2.061 129 N HA -0.216 4.524 4.740 -0.000 0.000 0.193 129 N C 2.056 177.485 175.510 -0.134 0.000 1.030 129 N CA 1.721 54.726 53.050 -0.075 0.000 0.856 129 N CB -1.061 37.445 38.487 0.032 0.000 1.023 129 N HN 0.441 nan 8.380 nan 0.000 0.424 130 A N 1.554 124.329 122.820 -0.076 0.000 1.908 130 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 130 A C 2.053 179.564 177.584 -0.121 0.000 1.181 130 A CA 1.578 53.571 52.037 -0.073 0.000 0.627 130 A CB -0.278 18.701 19.000 -0.034 0.000 0.818 130 A HN 0.121 nan 8.150 nan 0.000 0.445 131 K N -0.104 120.194 120.400 -0.170 0.000 2.097 131 K HA -0.037 4.282 4.320 -0.000 0.000 0.206 131 K C 1.872 178.317 176.600 -0.259 0.000 1.049 131 K CA 1.250 57.422 56.287 -0.192 0.000 0.933 131 K CB -1.418 30.974 32.500 -0.181 0.000 0.717 131 K HN 0.346 nan 8.250 nan 0.000 0.442 132 V N 1.547 121.214 119.914 -0.411 0.000 2.295 132 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 132 V C 2.890 178.878 176.094 -0.177 0.000 1.049 132 V CA 2.524 64.615 62.300 -0.348 0.000 1.024 132 V CB -0.927 30.633 31.823 -0.438 0.000 0.648 132 V HN 0.416 nan 8.190 nan 0.000 0.447 133 R N -0.289 120.126 120.500 -0.142 0.000 2.170 133 R HA -0.281 4.059 4.340 -0.000 0.000 0.242 133 R C 1.977 178.236 176.300 -0.068 0.000 1.145 133 R CA 2.166 58.216 56.100 -0.084 0.000 0.984 133 R CB -1.331 28.931 30.300 -0.064 0.000 0.869 133 R HN 0.728 nan 8.270 nan 0.000 0.455 134 Q N -0.500 119.254 119.800 -0.077 0.000 2.297 134 Q HA -0.111 4.228 4.340 -0.000 0.000 0.208 134 Q C 1.813 177.784 176.000 -0.048 0.000 0.981 134 Q CA 1.890 57.659 55.803 -0.056 0.000 0.876 134 Q CB 0.082 28.787 28.738 -0.055 0.000 0.921 134 Q HN 0.649 nan 8.270 nan 0.000 0.446 135 K N -0.625 119.741 120.400 -0.057 0.000 2.287 135 K HA 0.088 4.408 4.320 -0.000 0.000 0.199 135 K C 0.327 176.907 176.600 -0.034 0.000 1.061 135 K CA 0.239 56.500 56.287 -0.043 0.000 0.976 135 K CB 0.586 33.058 32.500 -0.046 0.000 0.898 135 K HN 0.008 nan 8.250 nan 0.000 0.492 136 T N 4.688 119.218 114.554 -0.040 0.000 2.849 136 T HA -0.000 4.349 4.350 -0.000 0.000 0.289 136 T C -1.817 172.871 174.700 -0.021 0.000 1.010 136 T CA -0.699 61.384 62.100 -0.029 0.000 1.161 136 T CB 0.283 69.133 68.868 -0.031 0.000 0.989 136 T HN 0.167 nan 8.240 nan 0.000 0.523 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 137 P CB 0.000 31.695 31.700 -0.008 0.000 0.726