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 2dxb_1_D DATA FIRST_RESID 8 DATA SEQUENCE PVWDRTHHAK MATGIGDPQC FKGMAGKSKF NVGDRVRIKD LPDLFYTRTM DATA SEQUENCE TYTRGATGTI VRLVYESPAA EDEAFGNEEN VEWFYSIVFA QKDLWPEYSD DATA SEQUENCE TFANDTLETE IPERYLEKA 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.187 177.300 -0.188 0.000 1.155 8 P CA 0.000 63.005 63.100 -0.159 0.000 0.800 8 P CB 0.000 31.621 31.700 -0.131 0.000 0.726 9 V N 2.139 121.898 119.914 -0.259 0.000 2.435 9 V HA 0.475 4.595 4.120 0.000 0.000 0.290 9 V C -0.535 175.372 176.094 -0.312 0.000 1.030 9 V CA -0.257 61.944 62.300 -0.165 0.000 0.881 9 V CB 1.782 33.564 31.823 -0.068 0.000 0.983 9 V HN 0.497 nan 8.190 nan 0.000 0.445 10 W N 2.117 123.421 121.300 0.007 0.000 2.391 10 W HA 0.422 5.083 4.660 0.000 0.000 0.311 10 W C 0.177 176.707 176.519 0.019 0.000 1.087 10 W CA -0.561 56.790 57.345 0.011 0.000 1.209 10 W CB 0.726 30.192 29.460 0.009 0.000 1.273 10 W HN 0.472 nan 8.180 nan 0.000 0.482 11 D N 3.067 123.587 120.400 0.200 0.000 2.359 11 D HA 0.085 4.725 4.640 0.000 0.000 0.250 11 D C 0.811 177.227 176.300 0.193 0.000 1.264 11 D CA 0.149 54.241 54.000 0.152 0.000 0.911 11 D CB 0.634 41.496 40.800 0.104 0.000 1.056 11 D HN 0.403 nan 8.370 nan 0.000 0.499 12 R N 1.570 122.165 120.500 0.158 0.000 2.317 12 R HA 0.041 4.381 4.340 0.000 0.000 0.208 12 R C 1.404 177.773 176.300 0.115 0.000 0.914 12 R CA 0.563 56.743 56.100 0.133 0.000 1.060 12 R CB 0.379 30.738 30.300 0.098 0.000 1.015 12 R HN 0.436 nan 8.270 nan 0.000 0.498 13 T N -3.909 110.718 114.554 0.121 0.000 2.985 13 T HA -0.015 4.335 4.350 0.000 0.000 0.254 13 T C 1.511 176.271 174.700 0.101 0.000 1.021 13 T CA 0.009 62.163 62.100 0.089 0.000 0.957 13 T CB -0.013 68.893 68.868 0.063 0.000 1.047 13 T HN 0.198 nan 8.240 nan 0.000 0.511 14 H N 1.590 120.703 119.070 0.071 0.000 2.289 14 H HA -0.196 4.360 4.556 0.000 0.000 0.296 14 H C 2.194 177.562 175.328 0.067 0.000 1.091 14 H CA 2.583 58.673 56.048 0.069 0.000 1.274 14 H CB -0.762 29.057 29.762 0.095 0.000 1.364 14 H HN 0.570 nan 8.280 nan 0.000 0.490 15 H N -0.275 118.694 119.070 -0.169 0.000 2.319 15 H HA -0.047 4.509 4.556 0.000 0.000 0.299 15 H C 2.229 177.435 175.328 -0.203 0.000 1.092 15 H CA 2.133 58.046 56.048 -0.226 0.000 1.302 15 H CB -0.633 29.102 29.762 -0.046 0.000 1.373 15 H HN 0.476 nan 8.280 nan 0.000 0.497 16 A N 0.712 123.460 122.820 -0.119 0.000 1.933 16 A HA -0.157 4.164 4.320 0.000 0.000 0.218 16 A C 2.243 179.715 177.584 -0.186 0.000 1.175 16 A CA 1.731 53.681 52.037 -0.145 0.000 0.628 16 A CB -0.338 18.640 19.000 -0.036 0.000 0.814 16 A HN 0.495 nan 8.150 nan 0.000 0.444 17 K N -1.121 119.184 120.400 -0.159 0.000 2.148 17 K HA -0.052 4.269 4.320 0.000 0.000 0.204 17 K C 2.089 178.569 176.600 -0.201 0.000 1.050 17 K CA 1.509 57.714 56.287 -0.137 0.000 0.942 17 K CB -0.213 32.242 32.500 -0.075 0.000 0.724 17 K HN 0.666 nan 8.250 nan 0.000 0.446 18 M N -0.206 119.199 119.600 -0.326 0.000 2.287 18 M HA -0.003 4.477 4.480 0.000 0.000 0.266 18 M C 1.811 177.874 176.300 -0.395 0.000 1.079 18 M CA 1.414 56.494 55.300 -0.368 0.000 1.146 18 M CB 0.202 32.493 32.600 -0.515 0.000 1.374 18 M HN 0.083 nan 8.290 nan 0.000 0.435 19 A N -0.407 122.121 122.820 -0.487 0.000 2.169 19 A HA 0.195 4.515 4.320 0.000 0.000 0.210 19 A C 0.863 178.277 177.584 -0.283 0.000 1.168 19 A CA 0.120 51.889 52.037 -0.446 0.000 0.813 19 A CB -0.506 18.120 19.000 -0.623 0.000 0.861 19 A HN 0.415 nan 8.150 nan 0.000 0.481 20 T N 0.756 115.172 114.554 -0.231 0.000 2.866 20 T HA 0.365 4.715 4.350 0.000 0.000 0.293 20 T C 1.454 176.080 174.700 -0.124 0.000 1.005 20 T CA 1.373 63.383 62.100 -0.149 0.000 1.162 20 T CB 0.365 69.164 68.868 -0.115 0.000 0.968 20 T HN 1.351 nan 8.240 nan 0.000 0.530 21 G N 2.792 111.532 108.800 -0.100 0.000 2.189 21 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 21 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 21 G C 0.755 175.601 174.900 -0.090 0.000 0.975 21 G CA 0.614 45.665 45.100 -0.082 0.000 0.644 21 G HN 0.713 nan 8.290 nan 0.000 0.537 22 I N -0.306 120.191 120.570 -0.121 0.000 3.570 22 I HA 0.510 4.681 4.170 0.000 0.000 0.270 22 I C 1.472 177.507 176.117 -0.137 0.000 1.162 22 I CA 0.772 61.994 61.300 -0.130 0.000 1.413 22 I CB 0.524 38.424 38.000 -0.167 0.000 1.437 22 I HN 1.027 nan 8.210 nan 0.000 0.457 23 G N 1.587 110.285 108.800 -0.169 0.000 2.555 23 G HA2 -0.103 3.857 3.960 0.000 0.000 0.686 23 G HA3 -0.103 3.857 3.960 0.000 0.000 0.686 23 G C -1.731 173.046 174.900 -0.205 0.000 1.275 23 G CA -0.651 44.357 45.100 -0.153 0.000 0.871 23 G HN 0.200 nan 8.290 nan 0.000 0.603 24 D N 0.176 120.483 120.400 -0.153 0.000 2.629 24 D HA 0.631 5.271 4.640 0.000 0.000 0.250 24 D C -0.899 175.309 176.300 -0.155 0.000 1.126 24 D CA -1.666 52.251 54.000 -0.139 0.000 0.852 24 D CB 2.100 42.901 40.800 0.002 0.000 1.335 24 D HN 0.202 nan 8.370 nan 0.000 0.518 25 P HA 0.036 nan 4.420 nan 0.000 0.253 25 P C 0.602 177.838 177.300 -0.107 0.000 1.260 25 P CA 0.225 63.260 63.100 -0.107 0.000 0.800 25 P CB 0.697 32.182 31.700 -0.359 0.000 1.162 26 Q N 0.251 119.960 119.800 -0.153 0.000 2.197 26 Q HA -0.163 4.177 4.340 0.000 0.000 0.207 26 Q C 2.311 178.196 176.000 -0.191 0.000 0.984 26 Q CA 2.103 57.830 55.803 -0.127 0.000 0.869 26 Q CB -1.411 27.262 28.738 -0.110 0.000 0.906 26 Q HN 0.533 nan 8.270 nan 0.000 0.426 27 C N -1.533 117.549 119.300 -0.362 0.000 2.449 27 C HA 0.042 4.502 4.460 0.000 0.000 0.283 27 C C 1.535 176.217 174.990 -0.514 0.000 1.453 27 C CA -0.327 58.395 59.018 -0.494 0.000 1.779 27 C CB -1.286 26.035 27.740 -0.698 0.000 1.779 27 C HN 0.263 nan 8.230 nan 0.000 0.546 28 F N 0.895 120.791 119.950 -0.090 0.000 2.695 28 F HA 0.336 4.863 4.527 0.000 0.000 0.303 28 F C 1.288 177.023 175.800 -0.109 0.000 1.091 28 F CA -0.652 57.300 58.000 -0.080 0.000 1.300 28 F CB -0.421 38.534 39.000 -0.075 0.000 1.071 28 F HN 0.094 nan 8.300 nan 0.000 0.578 29 K N 0.745 121.151 120.400 0.011 0.000 2.511 29 K HA 0.219 4.539 4.320 0.000 0.000 0.280 29 K C 1.377 177.960 176.600 -0.028 0.000 1.008 29 K CA 1.199 57.465 56.287 -0.036 0.000 1.050 29 K CB 0.004 32.489 32.500 -0.023 0.000 0.889 29 K HN 0.465 nan 8.250 nan 0.000 0.484 30 G N 3.874 112.637 108.800 -0.063 0.000 2.225 30 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 30 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 30 G C 0.752 175.649 174.900 -0.005 0.000 0.988 30 G CA 0.532 45.630 45.100 -0.003 0.000 0.625 30 G HN 0.660 nan 8.290 nan 0.000 0.527 31 M N 0.548 120.135 119.600 -0.021 0.000 2.562 31 M HA 0.311 4.791 4.480 0.000 0.000 0.257 31 M C 2.555 178.844 176.300 -0.018 0.000 1.099 31 M CA 1.361 56.667 55.300 0.011 0.000 1.099 31 M CB 0.105 32.748 32.600 0.071 0.000 1.427 31 M HN 0.478 nan 8.290 nan 0.000 0.489 32 A N 0.204 122.958 122.820 -0.110 0.000 2.195 32 A HA 0.482 4.802 4.320 0.000 0.000 0.210 32 A C 1.390 179.029 177.584 0.091 0.000 1.165 32 A CA 0.742 52.726 52.037 -0.088 0.000 0.806 32 A CB -0.420 18.346 19.000 -0.389 0.000 0.847 32 A HN 0.532 nan 8.150 nan 0.000 0.482 33 G N -0.148 108.731 108.800 0.132 0.000 2.525 33 G HA2 -0.275 3.686 3.960 0.000 0.000 0.248 33 G HA3 -0.275 3.686 3.960 0.000 0.000 0.248 33 G C 0.015 175.138 174.900 0.372 0.000 1.238 33 G CA 0.079 45.300 45.100 0.203 0.000 0.926 33 G HN 0.713 nan 8.290 nan 0.000 0.574 34 K N 0.853 121.402 120.400 0.247 0.000 2.368 34 K HA 0.489 4.809 4.320 0.000 0.000 0.282 34 K C 1.133 177.837 176.600 0.172 0.000 1.035 34 K CA 0.411 56.810 56.287 0.187 0.000 0.973 34 K CB 0.283 32.828 32.500 0.075 0.000 0.957 34 K HN 1.051 nan 8.250 nan 0.000 0.474 35 S N 3.042 118.701 115.700 -0.068 0.000 2.564 35 S HA 0.053 4.523 4.470 0.000 0.000 0.278 35 S C 0.891 175.434 174.600 -0.094 0.000 1.333 35 S CA -0.429 57.630 58.200 -0.234 0.000 1.048 35 S CB 1.571 64.294 63.200 -0.794 0.000 0.900 35 S HN 0.836 nan 8.310 nan 0.000 0.505 36 K N 1.076 121.444 120.400 -0.052 0.000 2.296 36 K HA 0.128 4.448 4.320 0.000 0.000 0.200 36 K C -0.684 175.488 176.600 -0.714 0.000 1.048 36 K CA 0.648 56.701 56.287 -0.390 0.000 0.966 36 K CB 0.019 32.220 32.500 -0.499 0.000 0.754 36 K HN 0.666 nan 8.250 nan 0.000 0.466 37 F N -0.638 119.293 119.950 -0.033 0.000 2.654 37 F HA 0.395 4.922 4.527 0.000 0.000 0.334 37 F C -0.464 175.304 175.800 -0.053 0.000 1.078 37 F CA -1.070 56.846 58.000 -0.140 0.000 0.986 37 F CB 1.670 40.409 39.000 -0.436 0.000 1.362 37 F HN -0.171 nan 8.300 nan 0.000 0.498 38 N N -1.468 117.314 118.700 0.136 0.000 2.647 38 N HA 0.549 5.289 4.740 0.000 0.000 0.266 38 N C -1.779 173.753 175.510 0.036 0.000 1.373 38 N CA -0.891 52.192 53.050 0.055 0.000 0.807 38 N CB 1.918 40.402 38.487 -0.005 0.000 1.513 38 N HN 0.195 nan 8.380 nan 0.000 0.505 39 V N 1.075 120.998 119.914 0.016 0.000 2.720 39 V HA 0.206 4.326 4.120 0.000 0.000 0.307 39 V C 1.483 177.566 176.094 -0.018 0.000 1.071 39 V CA 1.964 64.264 62.300 0.000 0.000 1.199 39 V CB 0.053 31.873 31.823 -0.005 0.000 0.900 39 V HN 1.056 nan 8.190 nan 0.000 0.494 40 G N 3.588 112.366 108.800 -0.037 0.000 2.317 40 G HA2 -0.195 3.765 3.960 0.000 0.000 0.227 40 G HA3 -0.195 3.765 3.960 0.000 0.000 0.227 40 G C 0.028 174.893 174.900 -0.058 0.000 1.042 40 G CA 0.036 45.110 45.100 -0.044 0.000 0.623 40 G HN 0.667 nan 8.290 nan 0.000 0.509 41 D N 1.492 121.859 120.400 -0.056 0.000 2.449 41 D HA 0.348 4.988 4.640 0.000 0.000 0.236 41 D C 0.822 177.039 176.300 -0.138 0.000 1.149 41 D CA 0.310 54.271 54.000 -0.065 0.000 0.878 41 D CB 0.449 41.242 40.800 -0.013 0.000 1.198 41 D HN 0.203 nan 8.370 nan 0.000 0.446 42 R N 1.146 121.571 120.500 -0.124 0.000 2.265 42 R HA 0.404 4.744 4.340 0.000 0.000 0.319 42 R C -0.357 175.822 176.300 -0.202 0.000 1.006 42 R CA -0.676 55.333 56.100 -0.152 0.000 0.880 42 R CB 1.146 31.388 30.300 -0.097 0.000 1.077 42 R HN 0.284 nan 8.270 nan 0.000 0.454 43 V N 0.037 119.788 119.914 -0.271 0.000 2.962 43 V HA 0.641 4.761 4.120 0.000 0.000 0.313 43 V C -0.170 175.809 176.094 -0.191 0.000 1.099 43 V CA -1.268 60.838 62.300 -0.323 0.000 0.971 43 V CB 2.539 34.001 31.823 -0.602 0.000 1.028 43 V HN 0.702 nan 8.190 nan 0.000 0.430 44 R N 2.737 123.153 120.500 -0.139 0.000 2.604 44 R HA 0.642 4.982 4.340 0.000 0.000 0.287 44 R C -1.019 175.256 176.300 -0.041 0.000 0.970 44 R CA -0.924 55.145 56.100 -0.052 0.000 0.946 44 R CB 1.489 31.766 30.300 -0.038 0.000 1.127 44 R HN 0.776 nan 8.270 nan 0.000 0.473 45 I N 4.753 125.329 120.570 0.010 0.000 2.337 45 I HA 0.165 4.335 4.170 0.000 0.000 0.291 45 I C 0.367 176.500 176.117 0.026 0.000 1.046 45 I CA -0.234 61.079 61.300 0.022 0.000 1.324 45 I CB 0.893 38.895 38.000 0.004 0.000 1.409 45 I HN 0.519 nan 8.210 nan 0.000 0.494 46 K N 4.033 124.472 120.400 0.065 0.000 2.326 46 K HA 0.031 4.352 4.320 0.000 0.000 0.275 46 K C -0.068 176.586 176.600 0.090 0.000 1.018 46 K CA -0.324 55.994 56.287 0.052 0.000 0.962 46 K CB 0.856 33.370 32.500 0.023 0.000 0.953 46 K HN 0.356 nan 8.250 nan 0.000 0.475 47 D N 3.866 124.289 120.400 0.038 0.000 2.741 47 D HA 0.119 4.759 4.640 0.000 0.000 0.233 47 D C -0.317 176.003 176.300 0.032 0.000 1.160 47 D CA -0.220 53.802 54.000 0.037 0.000 1.003 47 D CB -0.317 40.484 40.800 0.002 0.000 1.064 47 D HN 0.295 nan 8.370 nan 0.000 0.503 48 L N 1.930 123.189 121.223 0.061 0.000 2.461 48 L HA 0.283 4.623 4.340 0.000 0.000 0.272 48 L C -1.542 175.337 176.870 0.015 0.000 1.197 48 L CA -1.743 53.086 54.840 -0.018 0.000 0.836 48 L CB 0.006 41.958 42.059 -0.180 0.000 1.105 48 L HN 0.151 nan 8.230 nan 0.000 0.477 49 P HA -0.032 nan 4.420 nan 0.000 0.262 49 P C -0.627 176.669 177.300 -0.008 0.000 1.182 49 P CA 0.080 63.160 63.100 -0.033 0.000 0.761 49 P CB 0.354 32.014 31.700 -0.066 0.000 0.795 50 D N 1.848 122.245 120.400 -0.006 0.000 2.424 50 D HA 0.066 4.706 4.640 0.000 0.000 0.220 50 D C 0.240 176.541 176.300 0.002 0.000 1.150 50 D CA -0.363 53.651 54.000 0.023 0.000 0.831 50 D CB -0.580 40.235 40.800 0.024 0.000 0.981 50 D HN 0.062 nan 8.370 nan 0.000 0.500 51 L N 0.842 122.003 121.223 -0.104 0.000 2.615 51 L HA 0.032 4.373 4.340 0.000 0.000 0.284 51 L C 0.220 176.997 176.870 -0.155 0.000 1.237 51 L CA 0.836 55.506 54.840 -0.284 0.000 0.905 51 L CB -0.611 41.096 42.059 -0.585 0.000 1.149 51 L HN 0.152 nan 8.230 nan 0.000 0.499 52 F N 2.097 122.134 119.950 0.145 0.000 2.563 52 F HA -0.330 4.197 4.527 0.000 0.000 0.667 52 F C 0.038 176.080 175.800 0.402 0.000 0.490 52 F CA 1.791 59.933 58.000 0.237 0.000 0.776 52 F CB -1.917 37.209 39.000 0.210 0.000 1.646 52 F HN 0.628 nan 8.300 nan 0.000 0.262 53 Y N -0.846 119.675 120.300 0.369 0.000 2.573 53 Y HA 0.489 5.039 4.550 0.000 0.000 0.328 53 Y C -0.426 175.611 175.900 0.228 0.000 1.170 53 Y CA -0.478 57.801 58.100 0.298 0.000 1.078 53 Y CB 1.794 40.495 38.460 0.402 0.000 1.341 53 Y HN 0.190 nan 8.280 nan 0.000 0.459 54 T N 4.314 118.571 114.554 -0.495 0.000 2.907 54 T HA 0.445 4.796 4.350 0.000 0.000 0.344 54 T C -0.990 173.394 174.700 -0.527 0.000 1.675 54 T CA -0.658 61.239 62.100 -0.339 0.000 1.076 54 T CB 1.115 69.940 68.868 -0.071 0.000 1.483 54 T HN 0.768 nan 8.240 nan 0.000 0.487 55 R N 1.523 121.819 120.500 -0.340 0.000 2.629 55 R HA 0.244 4.584 4.340 0.000 0.000 0.386 55 R C -0.350 175.803 176.300 -0.246 0.000 1.071 55 R CA -0.244 55.706 56.100 -0.250 0.000 1.104 55 R CB 0.899 31.136 30.300 -0.104 0.000 1.370 55 R HN 0.457 nan 8.270 nan 0.000 0.574 56 T N 2.172 116.500 114.554 -0.377 0.000 2.929 56 T HA 0.276 4.626 4.350 0.000 0.000 0.331 56 T C 0.003 174.459 174.700 -0.406 0.000 1.120 56 T CA -0.601 61.184 62.100 -0.524 0.000 0.973 56 T CB 0.560 68.757 68.868 -1.117 0.000 1.036 56 T HN -0.066 nan 8.240 nan 0.000 0.502 57 M N 2.067 121.425 119.600 -0.404 0.000 2.240 57 M HA 0.016 4.496 4.480 0.000 0.000 0.346 57 M C 1.959 178.010 176.300 -0.413 0.000 1.236 57 M CA 0.611 55.654 55.300 -0.427 0.000 0.986 57 M CB -0.238 31.914 32.600 -0.747 0.000 1.786 57 M HN 0.423 nan 8.290 nan 0.000 0.457 58 T N 1.812 116.243 114.554 -0.204 0.000 2.759 58 T HA -0.197 4.154 4.350 0.000 0.000 0.269 58 T C 1.366 175.994 174.700 -0.120 0.000 1.042 58 T CA 2.023 64.054 62.100 -0.116 0.000 1.140 58 T CB -0.568 68.296 68.868 -0.007 0.000 0.864 58 T HN 0.766 nan 8.240 nan 0.000 0.455 59 Y N 2.246 122.498 120.300 -0.081 0.000 2.483 59 Y HA -0.024 4.526 4.550 0.000 0.000 0.291 59 Y C 2.275 177.952 175.900 -0.373 0.000 1.143 59 Y CA 1.022 59.030 58.100 -0.152 0.000 1.289 59 Y CB -1.424 37.057 38.460 0.036 0.000 0.983 59 Y HN 0.245 nan 8.280 nan 0.000 0.556 60 T N -2.614 111.573 114.554 -0.612 0.000 3.065 60 T HA 0.196 4.547 4.350 0.000 0.000 0.252 60 T C 0.739 175.187 174.700 -0.420 0.000 1.099 60 T CA -0.483 61.211 62.100 -0.677 0.000 1.063 60 T CB -0.160 68.257 68.868 -0.752 0.000 0.948 60 T HN 0.015 nan 8.240 nan 0.000 0.506 61 R N 1.758 122.090 120.500 -0.280 0.000 2.502 61 R HA 0.363 4.703 4.340 0.000 0.000 0.292 61 R C 1.682 177.904 176.300 -0.130 0.000 0.998 61 R CA 0.651 56.656 56.100 -0.158 0.000 1.056 61 R CB -0.906 29.334 30.300 -0.101 0.000 0.939 61 R HN 0.596 nan 8.270 nan 0.000 0.411 62 G N 0.649 109.399 108.800 -0.084 0.000 2.184 62 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 62 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 62 G C 0.318 175.176 174.900 -0.071 0.000 0.975 62 G CA 0.379 45.441 45.100 -0.063 0.000 0.642 62 G HN 0.909 nan 8.290 nan 0.000 0.536 63 A N -0.400 122.355 122.820 -0.109 0.000 2.286 63 A HA 0.795 5.116 4.320 0.000 0.000 0.286 63 A C 0.449 178.095 177.584 0.103 0.000 1.097 63 A CA 0.803 52.791 52.037 -0.081 0.000 0.821 63 A CB 0.819 19.632 19.000 -0.311 0.000 1.076 63 A HN 0.675 nan 8.150 nan 0.000 0.490 64 T N 0.511 115.146 114.554 0.134 0.000 2.823 64 T HA 0.673 5.023 4.350 0.000 0.000 0.279 64 T C 0.342 175.119 174.700 0.127 0.000 0.998 64 T CA 0.262 62.423 62.100 0.102 0.000 0.994 64 T CB 1.601 70.474 68.868 0.009 0.000 0.960 64 T HN 1.158 nan 8.240 nan 0.000 0.448 65 G N 1.068 109.787 108.800 -0.134 0.000 2.866 65 G HA2 0.660 4.620 3.960 0.000 0.000 0.289 65 G HA3 0.660 4.620 3.960 0.000 0.000 0.289 65 G C -1.221 173.449 174.900 -0.384 0.000 1.396 65 G CA -0.643 44.172 45.100 -0.475 0.000 0.848 65 G HN 0.603 nan 8.290 nan 0.000 0.515 66 T N 1.422 115.747 114.554 -0.382 0.000 2.807 66 T HA 0.427 4.778 4.350 0.000 0.000 0.279 66 T C 0.181 174.728 174.700 -0.256 0.000 0.993 66 T CA -0.336 61.608 62.100 -0.259 0.000 0.970 66 T CB 1.239 70.006 68.868 -0.168 0.000 0.950 66 T HN 0.299 nan 8.240 nan 0.000 0.441 67 I N 4.463 124.903 120.570 -0.217 0.000 2.517 67 I HA 0.052 4.223 4.170 0.000 0.000 0.285 67 I C 1.504 177.575 176.117 -0.078 0.000 1.106 67 I CA 0.252 61.463 61.300 -0.148 0.000 1.402 67 I CB 0.771 38.692 38.000 -0.131 0.000 1.399 67 I HN 0.564 nan 8.210 nan 0.000 0.535 68 V N 3.716 123.602 119.914 -0.047 0.000 3.556 68 V HA 0.433 4.553 4.120 0.000 0.000 0.287 68 V C 0.565 176.662 176.094 0.006 0.000 1.422 68 V CA -0.143 62.142 62.300 -0.025 0.000 1.038 68 V CB 0.061 31.865 31.823 -0.032 0.000 0.850 68 V HN 0.886 nan 8.190 nan 0.000 0.437 69 R N 0.030 120.549 120.500 0.032 0.000 2.736 69 R HA 0.437 4.777 4.340 0.000 0.000 0.250 69 R C -2.429 173.903 176.300 0.054 0.000 1.098 69 R CA -0.731 55.392 56.100 0.038 0.000 0.978 69 R CB 1.542 31.862 30.300 0.033 0.000 1.263 69 R HN 0.204 nan 8.270 nan 0.000 0.460 70 L N 5.450 126.680 121.223 0.012 0.000 2.282 70 L HA 0.196 4.536 4.340 0.000 0.000 0.287 70 L C 1.467 178.363 176.870 0.044 0.000 1.075 70 L CA 0.075 54.875 54.840 -0.066 0.000 0.839 70 L CB 1.484 43.370 42.059 -0.288 0.000 1.219 70 L HN 0.657 nan 8.230 nan 0.000 0.434 71 V N 2.524 122.414 119.914 -0.041 0.000 2.379 71 V HA 0.053 4.173 4.120 0.000 0.000 0.245 71 V C 0.254 176.371 176.094 0.040 0.000 1.044 71 V CA 1.122 63.382 62.300 -0.068 0.000 1.036 71 V CB -1.011 30.662 31.823 -0.250 0.000 0.664 71 V HN 0.720 nan 8.190 nan 0.000 0.453 72 Y N -2.236 118.190 120.300 0.210 0.000 3.035 72 Y HA 0.712 5.262 4.550 0.000 0.000 0.388 72 Y C -1.054 174.762 175.900 -0.140 0.000 1.268 72 Y CA -2.160 55.965 58.100 0.042 0.000 1.128 72 Y CB 0.226 38.661 38.460 -0.041 0.000 1.820 72 Y HN 0.094 nan 8.280 nan 0.000 0.432 73 E N 0.788 120.986 120.200 -0.003 0.000 2.212 73 E HA 0.704 5.054 4.350 0.000 0.000 0.268 73 E C -1.231 175.404 176.600 0.058 0.000 0.902 73 E CA -0.968 55.311 56.400 -0.200 0.000 0.779 73 E CB 2.173 31.526 29.700 -0.578 0.000 1.172 73 E HN 0.745 nan 8.360 nan 0.000 0.409 74 S N 2.249 117.970 115.700 0.035 0.000 2.622 74 S HA 0.361 4.831 4.470 0.000 0.000 0.275 74 S C -2.983 171.563 174.600 -0.091 0.000 1.112 74 S CA -1.218 56.846 58.200 -0.226 0.000 0.837 74 S CB 1.166 64.171 63.200 -0.324 0.000 1.082 74 S HN 0.129 nan 8.310 nan 0.000 0.456 75 P HA 0.381 nan 4.420 nan 0.000 0.272 75 P C -0.859 176.546 177.300 0.175 0.000 1.223 75 P CA -0.095 62.931 63.100 -0.123 0.000 0.784 75 P CB 0.405 31.957 31.700 -0.245 0.000 0.923 76 A N 2.478 125.432 122.820 0.224 0.000 2.425 76 A HA 0.380 4.700 4.320 0.000 0.000 0.242 76 A C 1.631 179.402 177.584 0.312 0.000 1.077 76 A CA 0.449 52.675 52.037 0.316 0.000 0.781 76 A CB -0.447 18.661 19.000 0.180 0.000 1.020 76 A HN 0.590 nan 8.150 nan 0.000 0.494 77 A N 0.934 123.981 122.820 0.378 0.000 1.972 77 A HA -0.084 4.236 4.320 0.000 0.000 0.219 77 A C 1.664 179.515 177.584 0.446 0.000 1.169 77 A CA 2.025 54.285 52.037 0.371 0.000 0.635 77 A CB -0.553 18.674 19.000 0.379 0.000 0.810 77 A HN 0.859 nan 8.150 nan 0.000 0.446 78 E N 0.549 120.996 120.200 0.411 0.000 2.160 78 E HA -0.150 4.200 4.350 0.000 0.000 0.195 78 E C 1.270 178.132 176.600 0.437 0.000 0.991 78 E CA 1.526 58.208 56.400 0.471 0.000 0.810 78 E CB -0.120 29.766 29.700 0.310 0.000 0.742 78 E HN 0.633 nan 8.360 nan 0.000 0.466 79 D N -0.570 120.012 120.400 0.304 0.000 2.338 79 D HA -0.051 4.589 4.640 0.000 0.000 0.224 79 D C 1.737 178.174 176.300 0.227 0.000 0.967 79 D CA 0.424 54.572 54.000 0.248 0.000 0.896 79 D CB -0.146 40.745 40.800 0.152 0.000 1.028 79 D HN 0.193 nan 8.370 nan 0.000 0.493 80 E N 1.012 121.315 120.200 0.173 0.000 2.110 80 E HA -0.123 4.227 4.350 0.000 0.000 0.193 80 E C 1.783 178.412 176.600 0.047 0.000 0.988 80 E CA 0.866 57.329 56.400 0.105 0.000 0.804 80 E CB 0.073 29.820 29.700 0.078 0.000 0.745 80 E HN 0.110 nan 8.360 nan 0.000 0.458 81 A N -0.465 122.367 122.820 0.019 0.000 2.216 81 A HA -0.073 4.247 4.320 0.000 0.000 0.214 81 A C 0.962 178.213 177.584 -0.555 0.000 1.160 81 A CA 0.656 52.502 52.037 -0.318 0.000 0.725 81 A CB -0.212 18.422 19.000 -0.610 0.000 0.784 81 A HN 0.310 nan 8.150 nan 0.000 0.472 82 F N -1.291 118.654 119.950 -0.008 0.000 2.764 82 F HA 0.399 4.927 4.527 0.000 0.000 0.310 82 F C 1.491 177.328 175.800 0.062 0.000 1.124 82 F CA 0.203 58.212 58.000 0.015 0.000 1.252 82 F CB 0.497 39.521 39.000 0.039 0.000 1.010 82 F HN 0.253 nan 8.300 nan 0.000 0.518 83 G N 1.103 109.996 108.800 0.156 0.000 2.160 83 G HA2 -0.336 3.624 3.960 0.000 0.000 0.251 83 G HA3 -0.336 3.624 3.960 0.000 0.000 0.251 83 G C -0.268 174.730 174.900 0.163 0.000 1.008 83 G CA -0.109 45.093 45.100 0.170 0.000 0.724 83 G HN 0.498 nan 8.290 nan 0.000 0.514 84 N N 0.278 119.073 118.700 0.159 0.000 2.621 84 N HA 0.477 5.217 4.740 0.000 0.000 0.237 84 N C 0.391 175.962 175.510 0.101 0.000 0.997 84 N CA -0.488 52.636 53.050 0.123 0.000 0.918 84 N CB 1.048 39.612 38.487 0.127 0.000 1.122 84 N HN 0.378 nan 8.380 nan 0.000 0.510 85 E N 1.022 121.280 120.200 0.097 0.000 2.548 85 E HA -0.067 4.284 4.350 0.000 0.000 0.206 85 E C 1.043 177.688 176.600 0.075 0.000 1.005 85 E CA -0.026 56.425 56.400 0.084 0.000 0.951 85 E CB 0.372 30.186 29.700 0.191 0.000 1.035 85 E HN 0.582 nan 8.360 nan 0.000 0.470 86 E N 0.877 121.115 120.200 0.063 0.000 2.204 86 E HA -0.119 4.231 4.350 0.000 0.000 0.194 86 E C 0.138 176.764 176.600 0.044 0.000 0.989 86 E CA 0.780 57.213 56.400 0.056 0.000 0.824 86 E CB -0.090 29.633 29.700 0.039 0.000 0.756 86 E HN 0.071 nan 8.360 nan 0.000 0.477 87 N N 1.088 119.805 118.700 0.030 0.000 2.408 87 N HA 0.302 5.042 4.740 0.000 0.000 0.280 87 N C -1.042 174.465 175.510 -0.005 0.000 1.002 87 N CA -0.431 52.633 53.050 0.022 0.000 0.907 87 N CB 2.468 40.972 38.487 0.029 0.000 1.161 87 N HN -0.108 nan 8.380 nan 0.000 0.488 88 V N 1.858 121.767 119.914 -0.007 0.000 2.628 88 V HA 0.447 4.568 4.120 0.000 0.000 0.306 88 V C 0.054 176.147 176.094 -0.002 0.000 1.045 88 V CA -0.688 61.587 62.300 -0.041 0.000 0.905 88 V CB 1.937 33.725 31.823 -0.058 0.000 0.997 88 V HN 0.722 nan 8.190 nan 0.000 0.436 89 E N 2.132 122.357 120.200 0.041 0.000 2.416 89 E HA 0.453 4.803 4.350 0.000 0.000 0.273 89 E C -1.657 175.003 176.600 0.100 0.000 0.935 89 E CA -1.086 55.358 56.400 0.072 0.000 0.784 89 E CB 1.562 31.322 29.700 0.099 0.000 1.301 89 E HN 0.465 nan 8.360 nan 0.000 0.454 90 W N 0.687 122.040 121.300 0.088 0.000 2.218 90 W HA 0.333 4.993 4.660 0.000 0.000 0.326 90 W C -0.544 175.876 176.519 -0.165 0.000 1.276 90 W CA -0.110 57.204 57.345 -0.051 0.000 1.210 90 W CB 0.560 29.871 29.460 -0.249 0.000 1.143 90 W HN 0.338 nan 8.180 nan 0.000 0.563 91 F N 2.382 122.230 119.950 -0.171 0.000 2.480 91 F HA 0.415 4.942 4.527 0.000 0.000 0.329 91 F C -0.582 174.962 175.800 -0.427 0.000 1.091 91 F CA -1.296 56.557 58.000 -0.245 0.000 0.972 91 F CB 0.880 39.620 39.000 -0.433 0.000 1.150 91 F HN 0.111 nan 8.300 nan 0.000 0.467 92 Y N 0.343 120.692 120.300 0.082 0.000 2.446 92 Y HA 0.427 4.978 4.550 0.000 0.000 0.345 92 Y C 0.046 175.937 175.900 -0.016 0.000 0.984 92 Y CA -1.032 57.078 58.100 0.017 0.000 1.058 92 Y CB 2.134 40.578 38.460 -0.027 0.000 1.220 92 Y HN 0.408 nan 8.280 nan 0.000 0.455 93 S N 3.680 119.451 115.700 0.118 0.000 2.452 93 S HA 0.637 5.107 4.470 0.000 0.000 0.284 93 S C -0.758 173.838 174.600 -0.008 0.000 1.171 93 S CA -0.371 57.862 58.200 0.055 0.000 1.064 93 S CB -0.317 62.908 63.200 0.041 0.000 0.967 93 S HN 0.519 nan 8.310 nan 0.000 0.484 94 I N 4.597 125.121 120.570 -0.077 0.000 2.474 94 I HA 0.454 4.625 4.170 0.000 0.000 0.294 94 I C -0.722 175.179 176.117 -0.360 0.000 1.005 94 I CA -0.990 60.141 61.300 -0.282 0.000 1.113 94 I CB 2.182 39.915 38.000 -0.445 0.000 1.289 94 I HN 0.254 nan 8.210 nan 0.000 0.436 95 V N 6.037 125.702 119.914 -0.416 0.000 2.435 95 V HA 0.447 4.567 4.120 0.000 0.000 0.290 95 V C -0.617 175.208 176.094 -0.447 0.000 1.030 95 V CA -0.444 61.683 62.300 -0.289 0.000 0.881 95 V CB 1.352 33.092 31.823 -0.138 0.000 0.983 95 V HN 0.368 nan 8.190 nan 0.000 0.445 96 F N 2.161 122.082 119.950 -0.049 0.000 2.522 96 F HA 0.766 5.293 4.527 0.000 0.000 0.324 96 F C 0.571 176.318 175.800 -0.088 0.000 1.077 96 F CA -0.786 57.166 58.000 -0.080 0.000 0.944 96 F CB 1.675 40.615 39.000 -0.099 0.000 1.175 96 F HN 0.525 nan 8.300 nan 0.000 0.468 97 A N 2.196 125.070 122.820 0.090 0.000 2.366 97 A HA 0.257 4.577 4.320 0.000 0.000 0.272 97 A C 1.053 178.586 177.584 -0.084 0.000 1.135 97 A CA -0.470 51.566 52.037 -0.001 0.000 0.804 97 A CB 0.593 19.590 19.000 -0.005 0.000 1.064 97 A HN 0.840 nan 8.150 nan 0.000 0.499 98 Q N 1.825 121.509 119.800 -0.194 0.000 2.197 98 Q HA -0.236 4.105 4.340 0.000 0.000 0.207 98 Q C 1.834 177.614 176.000 -0.366 0.000 0.984 98 Q CA 2.248 57.807 55.803 -0.407 0.000 0.869 98 Q CB -0.212 27.959 28.738 -0.946 0.000 0.906 98 Q HN 0.999 nan 8.270 nan 0.000 0.426 99 K N 0.047 120.329 120.400 -0.197 0.000 2.211 99 K HA -0.114 4.207 4.320 0.000 0.000 0.203 99 K C 0.941 177.515 176.600 -0.043 0.000 1.050 99 K CA 1.427 57.716 56.287 0.003 0.000 0.945 99 K CB 0.048 32.597 32.500 0.082 0.000 0.732 99 K HN -0.016 nan 8.250 nan 0.000 0.451 100 D N 0.786 121.122 120.400 -0.106 0.000 2.347 100 D HA 0.038 4.678 4.640 0.000 0.000 0.213 100 D C 1.768 177.918 176.300 -0.251 0.000 0.985 100 D CA 0.625 54.556 54.000 -0.115 0.000 0.879 100 D CB 0.260 41.028 40.800 -0.054 0.000 0.919 100 D HN 0.281 nan 8.370 nan 0.000 0.526 101 L N -1.543 119.403 121.223 -0.461 0.000 2.347 101 L HA 0.143 4.483 4.340 0.000 0.000 0.196 101 L C 0.271 176.661 176.870 -0.799 0.000 1.072 101 L CA 0.222 54.528 54.840 -0.889 0.000 0.817 101 L CB 0.042 41.183 42.059 -1.530 0.000 1.029 101 L HN -0.061 nan 8.230 nan 0.000 0.478 102 W N 0.332 121.621 121.300 -0.020 0.000 2.294 102 W HA 0.357 5.017 4.660 0.000 0.000 0.314 102 W C -1.881 174.692 176.519 0.089 0.000 1.044 102 W CA -1.819 55.554 57.345 0.046 0.000 1.284 102 W CB 0.157 29.683 29.460 0.110 0.000 1.231 102 W HN -0.216 nan 8.180 nan 0.000 0.419 103 P HA -0.293 nan 4.420 nan 0.000 0.216 103 P C 1.554 178.962 177.300 0.179 0.000 1.150 103 P CA 1.826 65.021 63.100 0.159 0.000 0.843 103 P CB 0.289 32.058 31.700 0.115 0.000 0.787 104 E N -1.216 119.108 120.200 0.208 0.000 2.502 104 E HA -0.121 4.229 4.350 0.000 0.000 0.194 104 E C 0.016 176.720 176.600 0.174 0.000 1.062 104 E CA -0.230 56.261 56.400 0.152 0.000 0.867 104 E CB -0.957 28.803 29.700 0.100 0.000 0.888 104 E HN 0.259 nan 8.360 nan 0.000 0.510 105 Y N 2.399 122.795 120.300 0.160 0.000 2.717 105 Y HA -0.055 4.495 4.550 0.000 0.000 0.330 105 Y C 0.723 176.703 175.900 0.134 0.000 1.217 105 Y CA 0.430 58.634 58.100 0.174 0.000 1.506 105 Y CB 0.649 39.246 38.460 0.227 0.000 1.268 105 Y HN -0.071 nan 8.280 nan 0.000 0.561 106 S N 3.657 119.294 115.700 -0.105 0.000 2.549 106 S HA 0.011 4.482 4.470 0.000 0.000 0.279 106 S C 0.865 175.476 174.600 0.018 0.000 1.321 106 S CA -0.770 57.401 58.200 -0.049 0.000 1.054 106 S CB 0.378 63.498 63.200 -0.133 0.000 0.899 106 S HN 0.753 nan 8.310 nan 0.000 0.497 107 D N 3.619 124.013 120.400 -0.010 0.000 2.263 107 D HA -0.073 4.568 4.640 0.000 0.000 0.208 107 D C 1.675 177.921 176.300 -0.089 0.000 0.971 107 D CA 1.185 55.185 54.000 0.000 0.000 0.867 107 D CB -0.347 40.445 40.800 -0.014 0.000 0.929 107 D HN 0.631 nan 8.370 nan 0.000 0.492 108 T N 0.207 114.592 114.554 -0.283 0.000 2.803 108 T HA -0.140 4.210 4.350 0.000 0.000 0.269 108 T C 0.812 175.192 174.700 -0.533 0.000 1.052 108 T CA 0.733 62.521 62.100 -0.520 0.000 1.136 108 T CB -0.137 68.187 68.868 -0.906 0.000 0.864 108 T HN 0.119 nan 8.240 nan 0.000 0.467 109 F N 0.457 120.446 119.950 0.064 0.000 2.963 109 F HA 0.610 5.137 4.527 0.000 0.000 0.321 109 F C 1.470 177.411 175.800 0.235 0.000 1.234 109 F CA -1.548 56.535 58.000 0.139 0.000 1.296 109 F CB -0.696 38.388 39.000 0.140 0.000 0.981 109 F HN 0.019 nan 8.300 nan 0.000 0.507 110 A N 0.067 123.030 122.820 0.239 0.000 2.186 110 A HA -0.190 4.130 4.320 0.000 0.000 0.219 110 A C 1.944 179.625 177.584 0.161 0.000 1.159 110 A CA 1.606 53.758 52.037 0.192 0.000 0.680 110 A CB -0.415 18.646 19.000 0.101 0.000 0.787 110 A HN 0.394 nan 8.150 nan 0.000 0.467 111 N N 0.519 119.324 118.700 0.175 0.000 2.280 111 N HA 0.021 4.761 4.740 0.000 0.000 0.192 111 N C -0.777 174.803 175.510 0.117 0.000 1.109 111 N CA 0.108 53.231 53.050 0.122 0.000 0.855 111 N CB 0.039 38.589 38.487 0.105 0.000 0.974 111 N HN 0.373 nan 8.380 nan 0.000 0.482 112 D N 1.207 121.707 120.400 0.167 0.000 2.414 112 D HA 0.101 4.741 4.640 0.000 0.000 0.242 112 D C 0.989 177.294 176.300 0.010 0.000 1.129 112 D CA 0.588 54.654 54.000 0.111 0.000 0.885 112 D CB 1.018 41.941 40.800 0.205 0.000 1.198 112 D HN 0.192 nan 8.370 nan 0.000 0.437 113 T N -1.266 113.302 114.554 0.024 0.000 2.831 113 T HA 0.737 5.087 4.350 0.000 0.000 0.287 113 T C -0.669 174.069 174.700 0.063 0.000 1.070 113 T CA -1.047 61.069 62.100 0.027 0.000 1.010 113 T CB 1.269 70.157 68.868 0.033 0.000 1.264 113 T HN 0.281 nan 8.240 nan 0.000 0.532 114 L N 0.135 121.427 121.223 0.114 0.000 2.464 114 L HA 0.692 5.033 4.340 0.000 0.000 0.266 114 L C -1.101 175.894 176.870 0.208 0.000 0.965 114 L CA -0.508 54.436 54.840 0.172 0.000 0.833 114 L CB 1.986 44.176 42.059 0.219 0.000 1.296 114 L HN 0.978 nan 8.230 nan 0.000 0.405 115 E N 3.063 123.360 120.200 0.162 0.000 2.187 115 E HA 0.589 4.940 4.350 0.000 0.000 0.268 115 E C -1.467 175.228 176.600 0.159 0.000 0.896 115 E CA -0.320 56.156 56.400 0.126 0.000 0.766 115 E CB 1.998 31.739 29.700 0.069 0.000 1.142 115 E HN 0.626 nan 8.360 nan 0.000 0.408 116 T N 2.483 117.134 114.554 0.162 0.000 2.792 116 T HA 0.286 4.636 4.350 0.000 0.000 0.303 116 T C -1.571 173.203 174.700 0.124 0.000 1.310 116 T CA -0.673 61.522 62.100 0.159 0.000 1.007 116 T CB 1.387 70.370 68.868 0.192 0.000 1.335 116 T HN 0.484 nan 8.240 nan 0.000 0.504 117 E N 1.910 122.186 120.200 0.128 0.000 2.191 117 E HA 0.577 4.927 4.350 0.000 0.000 0.278 117 E C -0.669 176.002 176.600 0.118 0.000 0.972 117 E CA -0.893 55.593 56.400 0.144 0.000 0.804 117 E CB 1.394 31.218 29.700 0.208 0.000 1.110 117 E HN 0.341 nan 8.360 nan 0.000 0.394 118 I N 3.348 123.971 120.570 0.089 0.000 2.569 118 I HA 0.294 4.465 4.170 0.000 0.000 0.290 118 I C -2.465 173.604 176.117 -0.080 0.000 1.088 118 I CA -2.724 58.563 61.300 -0.021 0.000 1.047 118 I CB 1.741 39.723 38.000 -0.030 0.000 1.237 118 I HN 0.275 nan 8.210 nan 0.000 0.421 119 P HA 0.147 nan 4.420 nan 0.000 0.275 119 P C 0.624 177.931 177.300 0.013 0.000 1.228 119 P CA -0.101 62.649 63.100 -0.583 0.000 0.786 119 P CB 1.500 32.729 31.700 -0.784 0.000 0.927 120 E N 2.852 123.162 120.200 0.184 0.000 2.169 120 E HA -0.283 4.067 4.350 0.000 0.000 0.202 120 E C 1.917 178.643 176.600 0.211 0.000 1.016 120 E CA 1.633 58.265 56.400 0.386 0.000 0.817 120 E CB -0.053 29.961 29.700 0.524 0.000 0.736 120 E HN 0.425 nan 8.360 nan 0.000 0.462 121 R N -0.730 119.827 120.500 0.095 0.000 2.139 121 R HA -0.193 4.147 4.340 0.000 0.000 0.243 121 R C 1.401 177.640 176.300 -0.102 0.000 1.145 121 R CA 1.848 57.929 56.100 -0.032 0.000 0.976 121 R CB -0.709 29.496 30.300 -0.158 0.000 0.866 121 R HN 0.277 nan 8.270 nan 0.000 0.449 122 Y N 1.148 121.436 120.300 -0.020 0.000 2.490 122 Y HA 0.295 4.845 4.550 0.000 0.000 0.281 122 Y C 0.587 176.449 175.900 -0.063 0.000 1.174 122 Y CA -0.163 57.912 58.100 -0.042 0.000 1.295 122 Y CB 0.343 38.766 38.460 -0.063 0.000 1.062 122 Y HN -0.060 nan 8.280 nan 0.000 0.522 123 L N 1.437 122.694 121.223 0.056 0.000 2.334 123 L HA 0.452 4.792 4.340 0.000 0.000 0.275 123 L C -0.378 176.476 176.870 -0.027 0.000 1.036 123 L CA -0.765 53.998 54.840 -0.128 0.000 0.807 123 L CB 1.668 43.433 42.059 -0.490 0.000 1.231 123 L HN 0.135 nan 8.230 nan 0.000 0.438 124 E N 0.630 120.757 120.200 -0.121 0.000 2.343 124 E HA 0.365 4.715 4.350 0.000 0.000 0.278 124 E C -1.410 175.169 176.600 -0.036 0.000 0.910 124 E CA -1.235 55.199 56.400 0.057 0.000 0.757 124 E CB 1.895 31.619 29.700 0.040 0.000 1.218 124 E HN 0.139 nan 8.360 nan 0.000 0.435 125 K N 1.559 122.038 120.400 0.132 0.000 2.491 125 K HA 0.211 4.531 4.320 0.000 0.000 0.279 125 K C -0.173 176.421 176.600 -0.009 0.000 1.026 125 K CA 0.562 56.895 56.287 0.076 0.000 1.070 125 K CB 0.435 33.015 32.500 0.133 0.000 0.887 125 K HN 0.620 nan 8.250 nan 0.000 0.481 126 A N 0.000 122.788 122.820 -0.053 0.000 2.254 126 A HA 0.000 4.320 4.320 0.000 0.000 0.244 126 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 126 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486