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 3o94_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKALISIDY TEDFVADSGK LTAGAPAQAI SDAISKVTRL AFERGDYIFF DATA SEQUENCE TIDAHEENDC FHPESKLFPP HNLIGTSGRN LYGDLGIFYQ EHGSDSRVFW DATA SEQUENCE MDKRHYSAFS GTDLDIRLRE RRVSTVILTG VLTDISVLHT AIDAYNLGYD DATA SEQUENCE IEIVKPAVAS IWPENHQFAL GHFKNTLGAK LVDENLNELF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 T N 3.099 117.681 114.554 0.046 0.000 2.799 2 T HA 0.471 4.822 4.350 0.002 0.000 0.296 2 T C 0.209 174.975 174.700 0.110 0.000 0.947 2 T CA 0.183 62.303 62.100 0.033 0.000 1.141 2 T CB 0.320 69.199 68.868 0.019 0.000 0.891 2 T HN 0.632 nan 8.240 nan 0.000 0.533 3 K N 1.367 121.815 120.400 0.080 0.000 2.288 3 K HA 0.798 5.119 4.320 0.002 0.000 0.234 3 K C -0.455 176.269 176.600 0.206 0.000 1.037 3 K CA -1.020 55.343 56.287 0.127 0.000 0.914 3 K CB 1.395 33.935 32.500 0.066 0.000 1.197 3 K HN 0.577 nan 8.250 nan 0.000 0.471 4 A N 1.430 124.368 122.820 0.196 0.000 2.343 4 A HA 0.451 4.772 4.320 0.002 0.000 0.308 4 A C -1.323 176.339 177.584 0.131 0.000 1.092 4 A CA -0.659 51.540 52.037 0.271 0.000 0.751 4 A CB 0.559 19.736 19.000 0.295 0.000 1.203 4 A HN 0.663 nan 8.150 nan 0.000 0.452 5 L N 4.225 125.526 121.223 0.130 0.000 2.276 5 L HA 0.531 4.873 4.340 0.002 0.000 0.286 5 L C -0.950 175.921 176.870 0.002 0.000 1.061 5 L CA -0.658 54.192 54.840 0.017 0.000 0.807 5 L CB 0.533 42.570 42.059 -0.036 0.000 1.177 5 L HN 0.535 nan 8.230 nan 0.000 0.429 6 I N 4.045 124.570 120.570 -0.075 0.000 2.321 6 I HA 0.229 4.400 4.170 0.002 0.000 0.291 6 I C 0.158 176.182 176.117 -0.156 0.000 0.998 6 I CA -0.166 61.064 61.300 -0.117 0.000 1.227 6 I CB 1.177 39.069 38.000 -0.179 0.000 1.368 6 I HN 0.519 nan 8.210 nan 0.000 0.466 7 S N 7.692 123.266 115.700 -0.211 0.000 2.474 7 S HA 0.590 5.061 4.470 0.002 0.000 0.320 7 S C -0.389 174.179 174.600 -0.054 0.000 1.067 7 S CA -0.518 57.580 58.200 -0.170 0.000 1.127 7 S CB -0.128 62.858 63.200 -0.356 0.000 0.971 7 S HN 0.405 nan 8.310 nan 0.000 0.472 8 I N 4.272 124.822 120.570 -0.034 0.000 2.307 8 I HA 0.287 4.458 4.170 0.002 0.000 0.289 8 I C -0.030 176.080 176.117 -0.013 0.000 1.021 8 I CA -0.423 60.851 61.300 -0.043 0.000 1.224 8 I CB 0.963 38.925 38.000 -0.062 0.000 1.376 8 I HN 0.550 nan 8.210 nan 0.000 0.470 9 D N 3.797 124.183 120.400 -0.024 0.000 2.811 9 D HA -0.293 4.348 4.640 0.002 0.000 0.231 9 D C -0.128 176.241 176.300 0.115 0.000 1.157 9 D CA 1.074 55.060 54.000 -0.024 0.000 0.716 9 D CB -1.162 39.400 40.800 -0.397 0.000 1.077 9 D HN 0.508 nan 8.370 nan 0.000 0.428 10 Y N 1.169 121.514 120.300 0.075 0.000 2.724 10 Y HA 0.244 4.795 4.550 0.002 0.000 0.354 10 Y C 0.896 176.917 175.900 0.203 0.000 1.270 10 Y CA 0.252 58.428 58.100 0.126 0.000 1.902 10 Y CB -0.224 38.312 38.460 0.127 0.000 1.981 10 Y HN 0.024 nan 8.280 nan 0.000 0.428 11 T N -2.539 112.069 114.554 0.089 0.000 2.926 11 T HA 0.224 4.575 4.350 0.002 0.000 0.289 11 T C 1.087 175.801 174.700 0.024 0.000 1.054 11 T CA -0.594 61.579 62.100 0.122 0.000 1.015 11 T CB 1.652 70.639 68.868 0.199 0.000 1.167 11 T HN 0.478 nan 8.240 nan 0.000 0.526 12 E N 0.324 120.567 120.200 0.071 0.000 2.086 12 E HA -0.301 4.050 4.350 0.002 0.000 0.200 12 E C 1.081 177.630 176.600 -0.084 0.000 1.012 12 E CA 2.111 58.541 56.400 0.050 0.000 0.812 12 E CB -0.258 29.483 29.700 0.068 0.000 0.743 12 E HN 0.668 nan 8.360 nan 0.000 0.453 13 D N -1.021 119.286 120.400 -0.156 0.000 2.264 13 D HA -0.116 4.525 4.640 0.002 0.000 0.208 13 D C 1.234 177.256 176.300 -0.464 0.000 0.966 13 D CA 0.792 54.599 54.000 -0.321 0.000 0.864 13 D CB -0.075 40.486 40.800 -0.398 0.000 0.933 13 D HN 0.278 nan 8.370 nan 0.000 0.499 14 F N -0.941 118.923 119.950 -0.144 0.000 2.717 14 F HA 0.091 4.619 4.527 0.002 0.000 0.295 14 F C 2.000 177.614 175.800 -0.310 0.000 1.117 14 F CA 0.072 57.945 58.000 -0.211 0.000 1.361 14 F CB 0.375 39.268 39.000 -0.179 0.000 1.112 14 F HN -0.179 nan 8.300 nan 0.000 0.594 15 V N -1.357 118.393 119.914 -0.274 0.000 3.058 15 V HA 0.395 4.516 4.120 0.002 0.000 0.233 15 V C 1.203 176.945 176.094 -0.586 0.000 1.255 15 V CA 0.176 62.133 62.300 -0.571 0.000 1.267 15 V CB -0.751 30.402 31.823 -1.115 0.000 1.049 15 V HN 0.027 nan 8.190 nan 0.000 0.486 16 A N 0.746 123.297 122.820 -0.447 0.000 2.483 16 A HA 0.093 4.414 4.320 0.002 0.000 0.238 16 A C 1.098 178.616 177.584 -0.110 0.000 1.070 16 A CA 0.375 52.312 52.037 -0.167 0.000 0.770 16 A CB -0.162 18.894 19.000 0.092 0.000 1.008 16 A HN 0.431 nan 8.150 nan 0.000 0.497 17 D N 0.618 120.993 120.400 -0.041 0.000 2.133 17 D HA -0.152 4.489 4.640 0.002 0.000 0.195 17 D C 2.013 178.290 176.300 -0.038 0.000 0.997 17 D CA 2.432 56.409 54.000 -0.038 0.000 0.840 17 D CB 0.031 40.828 40.800 -0.005 0.000 0.947 17 D HN 0.620 nan 8.370 nan 0.000 0.452 18 S N -0.894 114.793 115.700 -0.022 0.000 2.597 18 S HA 0.278 4.749 4.470 0.002 0.000 0.224 18 S C 1.058 175.633 174.600 -0.041 0.000 0.955 18 S CA -0.273 57.912 58.200 -0.024 0.000 0.933 18 S CB 0.148 63.343 63.200 -0.007 0.000 0.788 18 S HN 0.170 nan 8.310 nan 0.000 0.488 19 G N 1.424 110.183 108.800 -0.067 0.000 2.432 19 G HA2 0.204 4.165 3.960 0.002 0.000 0.239 19 G HA3 0.204 4.165 3.960 0.002 0.000 0.239 19 G C 0.477 175.310 174.900 -0.111 0.000 1.291 19 G CA -0.615 44.423 45.100 -0.104 0.000 0.863 19 G HN 0.414 nan 8.290 nan 0.000 0.560 20 K N 0.454 120.783 120.400 -0.119 0.000 2.209 20 K HA -0.047 4.274 4.320 0.002 0.000 0.204 20 K C 0.849 177.382 176.600 -0.112 0.000 1.048 20 K CA 0.621 56.856 56.287 -0.087 0.000 0.940 20 K CB 0.032 32.501 32.500 -0.052 0.000 0.729 20 K HN 0.265 nan 8.250 nan 0.000 0.451 21 L N 0.998 122.089 121.223 -0.219 0.000 3.025 21 L HA 0.158 4.499 4.340 0.002 0.000 0.307 21 L C -0.582 176.172 176.870 -0.193 0.000 1.303 21 L CA -0.023 54.676 54.840 -0.235 0.000 0.817 21 L CB 0.938 42.735 42.059 -0.436 0.000 1.227 21 L HN -0.204 nan 8.230 nan 0.000 0.571 22 T N -0.288 114.172 114.554 -0.158 0.000 2.901 22 T HA 0.400 4.751 4.350 0.002 0.000 0.301 22 T C 1.352 175.961 174.700 -0.153 0.000 1.012 22 T CA 0.485 62.499 62.100 -0.144 0.000 1.135 22 T CB 1.246 70.026 68.868 -0.145 0.000 0.936 22 T HN 0.494 nan 8.240 nan 0.000 0.539 23 A N 3.916 126.644 122.820 -0.154 0.000 2.238 23 A HA 0.528 4.849 4.320 0.002 0.000 0.208 23 A C 1.561 179.029 177.584 -0.194 0.000 1.177 23 A CA 0.791 52.700 52.037 -0.214 0.000 0.804 23 A CB -1.232 17.651 19.000 -0.195 0.000 0.823 23 A HN 1.703 nan 8.150 nan 0.000 0.482 24 G N -0.924 107.774 108.800 -0.170 0.000 2.528 24 G HA2 -0.031 3.930 3.960 0.002 0.000 0.262 24 G HA3 -0.031 3.930 3.960 0.002 0.000 0.262 24 G C 1.320 176.144 174.900 -0.128 0.000 1.200 24 G CA 0.946 45.961 45.100 -0.141 0.000 0.951 24 G HN 1.414 nan 8.290 nan 0.000 0.566 25 A N 0.426 123.190 122.820 -0.092 0.000 1.917 25 A HA 0.086 4.407 4.320 0.002 0.000 0.219 25 A C 0.776 178.322 177.584 -0.063 0.000 1.182 25 A CA 3.328 55.326 52.037 -0.064 0.000 0.633 25 A CB -1.528 17.446 19.000 -0.043 0.000 0.819 25 A HN 0.573 nan 8.150 nan 0.000 0.448 26 P HA -0.076 nan 4.420 nan 0.000 0.218 26 P C 1.641 178.903 177.300 -0.064 0.000 1.149 26 P CA 1.782 64.829 63.100 -0.088 0.000 0.817 26 P CB -0.095 31.529 31.700 -0.127 0.000 0.785 27 A N -0.343 122.434 122.820 -0.072 0.000 1.897 27 A HA -0.214 4.107 4.320 0.002 0.000 0.215 27 A C 2.230 179.832 177.584 0.028 0.000 1.181 27 A CA 1.401 53.428 52.037 -0.016 0.000 0.620 27 A CB -1.263 17.671 19.000 -0.111 0.000 0.821 27 A HN 0.152 nan 8.150 nan 0.000 0.443 28 Q N -0.424 119.332 119.800 -0.075 0.000 2.124 28 Q HA -0.066 4.275 4.340 0.002 0.000 0.202 28 Q C 2.248 178.308 176.000 0.099 0.000 0.977 28 Q CA 1.400 57.190 55.803 -0.022 0.000 0.850 28 Q CB -0.410 28.302 28.738 -0.044 0.000 0.901 28 Q HN 0.677 nan 8.270 nan 0.000 0.429 29 A N 1.180 124.031 122.820 0.051 0.000 2.070 29 A HA -0.126 4.196 4.320 0.002 0.000 0.220 29 A C 1.968 179.586 177.584 0.057 0.000 1.159 29 A CA 1.115 53.180 52.037 0.047 0.000 0.656 29 A CB -0.739 18.266 19.000 0.008 0.000 0.800 29 A HN 0.582 nan 8.150 nan 0.000 0.453 30 I N -4.047 116.568 120.570 0.075 0.000 3.793 30 I HA 0.145 4.316 4.170 0.002 0.000 0.315 30 I C 1.824 177.946 176.117 0.008 0.000 1.275 30 I CA 0.848 62.165 61.300 0.028 0.000 1.214 30 I CB -0.027 37.969 38.000 -0.007 0.000 1.018 30 I HN 0.101 nan 8.210 nan 0.000 0.439 31 S N 1.981 117.769 115.700 0.147 0.000 2.374 31 S HA -0.231 4.240 4.470 0.002 0.000 0.227 31 S C 1.626 176.272 174.600 0.077 0.000 1.037 31 S CA 2.364 60.684 58.200 0.201 0.000 1.024 31 S CB -0.344 63.100 63.200 0.407 0.000 0.861 31 S HN 0.593 nan 8.310 nan 0.000 0.456 32 D N 1.077 121.517 120.400 0.067 0.000 2.097 32 D HA 0.018 4.659 4.640 0.002 0.000 0.195 32 D C 2.238 178.538 176.300 -0.001 0.000 0.989 32 D CA 1.387 55.410 54.000 0.038 0.000 0.827 32 D CB -0.689 40.135 40.800 0.040 0.000 0.966 32 D HN 0.477 nan 8.370 nan 0.000 0.456 33 A N 0.698 123.507 122.820 -0.018 0.000 1.898 33 A HA -0.091 4.230 4.320 0.002 0.000 0.216 33 A C 2.314 179.850 177.584 -0.080 0.000 1.181 33 A CA 0.769 52.782 52.037 -0.038 0.000 0.620 33 A CB -0.702 18.280 19.000 -0.030 0.000 0.819 33 A HN 0.270 nan 8.150 nan 0.000 0.442 34 I N 0.442 120.929 120.570 -0.139 0.000 2.315 34 I HA -0.229 3.942 4.170 0.002 0.000 0.248 34 I C 2.720 178.739 176.117 -0.162 0.000 1.117 34 I CA 1.784 62.958 61.300 -0.211 0.000 1.404 34 I CB -0.042 37.691 38.000 -0.445 0.000 1.071 34 I HN 0.490 nan 8.210 nan 0.000 0.419 35 S N 0.359 115.995 115.700 -0.106 0.000 2.368 35 S HA -0.259 4.212 4.470 0.002 0.000 0.224 35 S C 2.094 176.645 174.600 -0.080 0.000 1.029 35 S CA 1.266 59.431 58.200 -0.059 0.000 0.988 35 S CB -0.507 62.708 63.200 0.025 0.000 0.838 35 S HN 0.438 nan 8.310 nan 0.000 0.462 36 K N 0.802 121.171 120.400 -0.051 0.000 2.026 36 K HA -0.029 4.292 4.320 0.002 0.000 0.208 36 K C 2.138 178.700 176.600 -0.063 0.000 1.048 36 K CA 1.500 57.764 56.287 -0.038 0.000 0.929 36 K CB -0.526 31.963 32.500 -0.018 0.000 0.713 36 K HN 0.261 nan 8.250 nan 0.000 0.439 37 V N 0.924 120.790 119.914 -0.080 0.000 2.515 37 V HA -0.185 3.936 4.120 0.002 0.000 0.250 37 V C 1.690 177.713 176.094 -0.119 0.000 1.058 37 V CA 2.314 64.564 62.300 -0.083 0.000 1.064 37 V CB -0.279 31.497 31.823 -0.079 0.000 0.675 37 V HN 0.515 nan 8.190 nan 0.000 0.461 38 T N -0.148 114.294 114.554 -0.187 0.000 2.812 38 T HA -0.130 4.221 4.350 0.002 0.000 0.264 38 T C 1.977 176.451 174.700 -0.377 0.000 1.042 38 T CA 1.446 63.363 62.100 -0.306 0.000 1.140 38 T CB -0.230 68.392 68.868 -0.411 0.000 0.870 38 T HN 0.457 nan 8.240 nan 0.000 0.445 39 R N 0.294 120.591 120.500 -0.339 0.000 2.096 39 R HA 0.005 4.346 4.340 0.002 0.000 0.235 39 R C 2.356 178.672 176.300 0.026 0.000 1.127 39 R CA 0.877 56.894 56.100 -0.139 0.000 0.968 39 R CB -0.510 29.785 30.300 -0.008 0.000 0.861 39 R HN 0.236 nan 8.270 nan 0.000 0.440 40 L N 0.644 121.855 121.223 -0.019 0.000 2.027 40 L HA -0.063 4.278 4.340 0.002 0.000 0.206 40 L C 2.277 179.146 176.870 -0.002 0.000 1.074 40 L CA 1.915 56.754 54.840 -0.002 0.000 0.745 40 L CB -0.626 41.422 42.059 -0.018 0.000 0.898 40 L HN 0.099 nan 8.230 nan 0.000 0.433 41 A N -0.914 121.897 122.820 -0.015 0.000 1.908 41 A HA -0.284 4.038 4.320 0.002 0.000 0.218 41 A C 2.286 179.889 177.584 0.032 0.000 1.181 41 A CA 1.971 54.004 52.037 -0.007 0.000 0.627 41 A CB -1.240 17.749 19.000 -0.019 0.000 0.818 41 A HN 0.549 nan 8.150 nan 0.000 0.445 42 F N 1.184 121.092 119.950 -0.070 0.000 2.134 42 F HA -0.087 4.441 4.527 0.002 0.000 0.299 42 F C 2.670 178.445 175.800 -0.042 0.000 1.097 42 F CA 2.327 60.319 58.000 -0.013 0.000 1.264 42 F CB -0.692 38.384 39.000 0.126 0.000 1.001 42 F HN 0.363 nan 8.300 nan 0.000 0.479 43 E N 0.807 120.987 120.200 -0.033 0.000 2.153 43 E HA -0.196 4.155 4.350 0.002 0.000 0.194 43 E C 2.156 178.661 176.600 -0.159 0.000 0.988 43 E CA 1.581 57.908 56.400 -0.120 0.000 0.811 43 E CB -0.968 28.731 29.700 -0.002 0.000 0.746 43 E HN 0.598 nan 8.360 nan 0.000 0.466 44 R N -1.385 119.044 120.500 -0.118 0.000 2.323 44 R HA 0.222 4.563 4.340 0.002 0.000 0.198 44 R C 1.524 177.731 176.300 -0.156 0.000 0.988 44 R CA 0.469 56.504 56.100 -0.109 0.000 1.041 44 R CB 0.264 30.523 30.300 -0.068 0.000 0.926 44 R HN 0.553 nan 8.270 nan 0.000 0.476 45 G N 1.255 109.911 108.800 -0.240 0.000 2.157 45 G HA2 -0.213 3.748 3.960 0.002 0.000 0.239 45 G HA3 -0.213 3.748 3.960 0.002 0.000 0.239 45 G C -0.340 174.360 174.900 -0.333 0.000 0.982 45 G CA -0.074 44.848 45.100 -0.298 0.000 0.650 45 G HN 0.271 nan 8.290 nan 0.000 0.527 46 D N -0.275 119.988 120.400 -0.228 0.000 2.357 46 D HA 0.430 5.071 4.640 0.002 0.000 0.242 46 D C 0.729 176.920 176.300 -0.181 0.000 1.153 46 D CA 0.160 54.046 54.000 -0.191 0.000 0.918 46 D CB 0.281 41.061 40.800 -0.034 0.000 1.181 46 D HN 0.307 nan 8.370 nan 0.000 0.435 47 Y N 0.138 120.528 120.300 0.150 0.000 2.304 47 Y HA 0.264 4.816 4.550 0.002 0.000 0.327 47 Y C 0.491 176.485 175.900 0.157 0.000 1.209 47 Y CA -0.567 57.644 58.100 0.185 0.000 1.299 47 Y CB 0.801 39.431 38.460 0.284 0.000 1.249 47 Y HN 0.009 nan 8.280 nan 0.000 0.519 48 I N 3.998 124.705 120.570 0.228 0.000 2.418 48 I HA 0.231 4.402 4.170 0.002 0.000 0.287 48 I C -1.160 174.912 176.117 -0.075 0.000 1.008 48 I CA -1.144 60.205 61.300 0.082 0.000 1.104 48 I CB 0.691 38.764 38.000 0.122 0.000 1.264 48 I HN 0.471 nan 8.210 nan 0.000 0.438 49 F N 5.859 125.782 119.950 -0.045 0.000 2.382 49 F HA 0.441 4.969 4.527 0.002 0.000 0.361 49 F C -0.053 175.603 175.800 -0.239 0.000 1.109 49 F CA -0.538 57.443 58.000 -0.031 0.000 1.031 49 F CB 1.058 39.980 39.000 -0.129 0.000 1.234 49 F HN 0.190 nan 8.300 nan 0.000 0.445 50 F N 1.829 121.859 119.950 0.133 0.000 2.438 50 F HA 0.307 4.835 4.527 0.002 0.000 0.360 50 F C 0.757 176.361 175.800 -0.327 0.000 1.118 50 F CA -0.624 57.300 58.000 -0.126 0.000 1.164 50 F CB 0.816 39.680 39.000 -0.227 0.000 1.131 50 F HN 0.327 nan 8.300 nan 0.000 0.527 51 T N 3.262 117.723 114.554 -0.155 0.000 2.821 51 T HA 0.656 5.007 4.350 0.002 0.000 0.307 51 T C -0.619 173.937 174.700 -0.239 0.000 1.034 51 T CA -0.725 61.247 62.100 -0.214 0.000 0.953 51 T CB 0.308 69.070 68.868 -0.177 0.000 0.968 51 T HN 0.233 nan 8.240 nan 0.000 0.462 52 I N 2.211 122.574 120.570 -0.345 0.000 2.466 52 I HA 0.356 4.527 4.170 0.002 0.000 0.289 52 I C -0.085 175.961 176.117 -0.119 0.000 1.026 52 I CA -0.916 60.223 61.300 -0.268 0.000 1.078 52 I CB 1.554 39.225 38.000 -0.547 0.000 1.249 52 I HN 0.600 nan 8.210 nan 0.000 0.429 53 D N 5.070 125.459 120.400 -0.018 0.000 2.658 53 D HA 0.186 4.827 4.640 0.002 0.000 0.230 53 D C 0.205 176.406 176.300 -0.165 0.000 1.118 53 D CA 0.772 54.711 54.000 -0.103 0.000 0.848 53 D CB 0.751 41.622 40.800 0.119 0.000 1.160 53 D HN 0.668 nan 8.370 nan 0.000 0.497 54 A N 4.812 127.453 122.820 -0.299 0.000 2.646 54 A HA 0.304 4.625 4.320 0.002 0.000 0.312 54 A C -0.686 176.780 177.584 -0.198 0.000 1.245 54 A CA -0.730 51.218 52.037 -0.148 0.000 0.755 54 A CB 0.464 19.464 19.000 -0.001 0.000 1.132 54 A HN 0.506 nan 8.150 nan 0.000 0.458 55 H N 0.693 119.760 119.070 -0.005 0.000 2.525 55 H HA 0.548 5.105 4.556 0.002 0.000 0.340 55 H C -0.452 174.866 175.328 -0.016 0.000 1.168 55 H CA -0.270 55.755 56.048 -0.038 0.000 1.247 55 H CB 1.451 31.091 29.762 -0.203 0.000 1.568 55 H HN 0.681 nan 8.280 nan 0.000 0.536 56 E N 0.497 120.790 120.200 0.156 0.000 2.238 56 E HA 0.402 4.753 4.350 0.002 0.000 0.267 56 E C -0.323 176.312 176.600 0.059 0.000 0.887 56 E CA -0.789 55.665 56.400 0.090 0.000 0.769 56 E CB 1.651 31.407 29.700 0.092 0.000 1.187 56 E HN 0.743 nan 8.360 nan 0.000 0.416 57 E N 0.441 120.663 120.200 0.036 0.000 2.384 57 E HA 0.332 4.683 4.350 0.002 0.000 0.266 57 E C 0.663 177.280 176.600 0.029 0.000 1.012 57 E CA 0.374 56.786 56.400 0.021 0.000 0.901 57 E CB -0.308 nan 29.700 nan 0.000 0.967 57 E HN 0.872 nan 8.360 nan 0.000 0.435 58 N N 1.385 120.098 118.700 0.021 0.000 2.818 58 N HA -0.163 4.578 4.740 0.002 0.000 0.250 58 N C 0.247 175.784 175.510 0.045 0.000 1.108 58 N CA 1.016 54.079 53.050 0.022 0.000 0.745 58 N CB -2.050 nan 38.487 nan 0.000 1.104 58 N HN 0.752 nan 8.380 nan 0.000 0.557 59 D N 0.266 120.706 120.400 0.065 0.000 2.558 59 D HA 0.306 4.947 4.640 0.002 0.000 0.221 59 D C 1.784 178.149 176.300 0.108 0.000 1.143 59 D CA -0.040 54.034 54.000 0.124 0.000 1.010 59 D CB -0.528 40.375 40.800 0.172 0.000 1.068 59 D HN 0.821 nan 8.370 nan 0.000 0.511 60 C N 0.887 120.204 119.300 0.029 0.000 2.437 60 C HA 0.053 4.514 4.460 0.002 0.000 0.283 60 C C 2.125 177.036 174.990 -0.131 0.000 1.424 60 C CA -0.334 58.631 59.018 -0.089 0.000 1.782 60 C CB -1.712 25.904 27.740 -0.207 0.000 1.833 60 C HN 0.407 nan 8.230 nan 0.000 0.532 61 F N -0.028 119.972 119.950 0.082 0.000 2.710 61 F HA 0.207 4.735 4.527 0.002 0.000 0.298 61 F C 1.461 177.336 175.800 0.125 0.000 1.137 61 F CA 0.350 58.398 58.000 0.080 0.000 1.444 61 F CB -0.632 38.399 39.000 0.052 0.000 1.111 61 F HN 0.404 nan 8.300 nan 0.000 0.580 62 H N 2.374 121.558 119.070 0.190 0.000 2.652 62 H HA 0.122 4.679 4.556 0.002 0.000 0.298 62 H C -1.461 173.931 175.328 0.106 0.000 1.076 62 H CA -2.194 53.947 56.048 0.154 0.000 1.360 62 H CB 1.254 31.093 29.762 0.130 0.000 1.421 62 H HN -0.172 nan 8.280 nan 0.000 0.464 63 P HA -0.216 nan 4.420 nan 0.000 0.219 63 P C 1.101 178.497 177.300 0.160 0.000 1.146 63 P CA 1.073 64.314 63.100 0.234 0.000 0.808 63 P CB 0.311 32.137 31.700 0.211 0.000 0.779 64 E N 0.067 120.341 120.200 0.124 0.000 2.268 64 E HA -0.100 4.251 4.350 0.002 0.000 0.195 64 E C 1.787 178.347 176.600 -0.067 0.000 0.995 64 E CA 0.671 57.047 56.400 -0.041 0.000 0.836 64 E CB -0.123 29.364 29.700 -0.355 0.000 0.763 64 E HN 0.138 nan 8.360 nan 0.000 0.491 65 S N 0.113 115.739 115.700 -0.123 0.000 2.400 65 S HA -0.184 4.287 4.470 0.002 0.000 0.232 65 S C 2.095 176.684 174.600 -0.019 0.000 1.025 65 S CA 1.685 59.843 58.200 -0.071 0.000 0.993 65 S CB -0.207 62.974 63.200 -0.033 0.000 0.808 65 S HN 0.405 nan 8.310 nan 0.000 0.478 66 K N 0.582 120.974 120.400 -0.014 0.000 2.426 66 K HA 0.402 4.724 4.320 0.002 0.000 0.193 66 K C 1.551 178.105 176.600 -0.076 0.000 1.028 66 K CA 0.295 56.564 56.287 -0.031 0.000 1.047 66 K CB -0.602 31.884 32.500 -0.022 0.000 0.821 66 K HN 0.432 nan 8.250 nan 0.000 0.513 67 L N -1.708 119.450 121.223 -0.108 0.000 2.425 67 L HA 0.440 4.781 4.340 0.002 0.000 0.215 67 L C -0.226 176.266 176.870 -0.630 0.000 1.065 67 L CA 0.010 54.638 54.840 -0.355 0.000 0.842 67 L CB 0.424 42.269 42.059 -0.357 0.000 1.033 67 L HN 0.251 nan 8.230 nan 0.000 0.474 68 F N -0.304 119.681 119.950 0.058 0.000 2.599 68 F HA 0.503 5.031 4.527 0.002 0.000 0.311 68 F C -2.176 173.663 175.800 0.064 0.000 1.076 68 F CA -2.588 55.449 58.000 0.061 0.000 0.937 68 F CB 0.738 39.778 39.000 0.068 0.000 1.282 68 F HN -0.293 nan 8.300 nan 0.000 0.460 69 P HA 0.159 nan 4.420 nan 0.000 0.271 69 P C -2.718 174.709 177.300 0.211 0.000 1.233 69 P CA -1.149 62.044 63.100 0.156 0.000 0.789 69 P CB -0.203 31.560 31.700 0.105 0.000 0.951 70 P HA 0.001 nan 4.420 nan 0.000 0.262 70 P C -0.282 177.079 177.300 0.102 0.000 1.182 70 P CA 1.112 64.243 63.100 0.051 0.000 0.761 70 P CB -0.092 31.617 31.700 0.015 0.000 0.795 71 H N 0.483 119.538 119.070 -0.025 0.000 3.064 71 H HA 0.309 4.867 4.556 0.002 0.000 0.352 71 H C -0.343 175.000 175.328 0.026 0.000 1.260 71 H CA -1.062 54.935 56.048 -0.084 0.000 1.160 71 H CB 0.483 30.110 29.762 -0.226 0.000 1.879 71 H HN 0.148 nan 8.280 nan 0.000 0.544 72 N N 0.195 118.878 118.700 -0.029 0.000 2.707 72 N HA -0.173 4.568 4.740 0.002 0.000 0.253 72 N C -0.622 174.892 175.510 0.007 0.000 0.998 72 N CA 0.702 53.752 53.050 0.000 0.000 0.751 72 N CB -1.221 37.314 38.487 0.080 0.000 0.920 72 N HN 0.496 nan 8.380 nan 0.000 0.539 73 L N 0.362 121.589 121.223 0.007 0.000 2.416 73 L HA 0.202 4.543 4.340 0.002 0.000 0.272 73 L C 1.174 178.062 176.870 0.029 0.000 1.161 73 L CA -0.426 54.428 54.840 0.022 0.000 0.845 73 L CB 0.360 42.427 42.059 0.013 0.000 1.119 73 L HN 0.175 nan 8.230 nan 0.000 0.464 74 I N 3.264 123.857 120.570 0.037 0.000 2.821 74 I HA -0.073 4.098 4.170 0.002 0.000 0.294 74 I C 1.351 177.481 176.117 0.023 0.000 1.210 74 I CA 1.193 62.516 61.300 0.038 0.000 1.430 74 I CB 0.155 38.180 38.000 0.042 0.000 1.356 74 I HN 0.971 nan 8.210 nan 0.000 0.563 75 G N 3.454 112.262 108.800 0.014 0.000 2.159 75 G HA2 -0.240 3.721 3.960 0.002 0.000 0.256 75 G HA3 -0.240 3.721 3.960 0.002 0.000 0.256 75 G C 0.224 175.122 174.900 -0.004 0.000 0.977 75 G CA 0.255 45.353 45.100 -0.003 0.000 0.652 75 G HN 0.843 nan 8.290 nan 0.000 0.531 76 T N -2.459 112.097 114.554 0.004 0.000 2.950 76 T HA 0.699 5.050 4.350 0.002 0.000 0.288 76 T C 1.668 176.370 174.700 0.004 0.000 1.035 76 T CA 0.754 62.855 62.100 0.002 0.000 1.028 76 T CB 1.614 70.483 68.868 0.003 0.000 1.109 76 T HN 1.069 nan 8.240 nan 0.000 0.514 77 S N 0.391 116.091 115.700 -0.000 0.000 2.442 77 S HA 0.018 4.489 4.470 0.002 0.000 0.236 77 S C 2.295 176.904 174.600 0.015 0.000 1.007 77 S CA 0.855 59.058 58.200 0.004 0.000 0.965 77 S CB -1.325 61.876 63.200 0.000 0.000 0.773 77 S HN 1.093 nan 8.310 nan 0.000 0.504 78 G N 2.056 110.858 108.800 0.004 0.000 2.485 78 G HA2 -0.187 3.774 3.960 0.002 0.000 0.221 78 G HA3 -0.187 3.774 3.960 0.002 0.000 0.221 78 G C 1.640 176.552 174.900 0.020 0.000 1.115 78 G CA 0.426 45.519 45.100 -0.012 0.000 0.751 78 G HN 0.590 nan 8.290 nan 0.000 0.567 79 R N 0.205 120.742 120.500 0.063 0.000 2.310 79 R HA 0.084 4.426 4.340 0.002 0.000 0.202 79 R C -0.197 176.216 176.300 0.189 0.000 0.933 79 R CA -0.310 55.877 56.100 0.144 0.000 1.054 79 R CB 0.020 30.427 30.300 0.178 0.000 0.985 79 R HN 0.188 nan 8.270 nan 0.000 0.489 80 N N 1.741 120.507 118.700 0.111 0.000 2.475 80 N HA 0.048 4.789 4.740 0.002 0.000 0.267 80 N C -0.138 175.456 175.510 0.140 0.000 1.169 80 N CA 0.236 53.345 53.050 0.097 0.000 0.947 80 N CB 0.683 39.197 38.487 0.046 0.000 1.061 80 N HN 0.039 nan 8.380 nan 0.000 0.466 81 L N 2.379 123.692 121.223 0.151 0.000 2.525 81 L HA -0.007 4.334 4.340 0.002 0.000 0.278 81 L C 0.399 177.394 176.870 0.209 0.000 1.218 81 L CA 0.151 55.106 54.840 0.191 0.000 0.878 81 L CB -0.033 42.106 42.059 0.133 0.000 1.127 81 L HN 0.463 nan 8.230 nan 0.000 0.492 82 Y N 2.951 123.326 120.300 0.125 0.000 2.304 82 Y HA 0.505 5.056 4.550 0.002 0.000 0.328 82 Y C 0.892 176.930 175.900 0.230 0.000 1.123 82 Y CA 0.829 58.979 58.100 0.082 0.000 1.218 82 Y CB 1.176 39.542 38.460 -0.157 0.000 1.207 82 Y HN 0.787 nan 8.280 nan 0.000 0.495 83 G N 4.645 113.278 108.800 -0.278 0.000 2.562 83 G HA2 -0.417 3.544 3.960 0.002 0.000 0.250 83 G HA3 -0.417 3.544 3.960 0.002 0.000 0.250 83 G C 0.411 175.343 174.900 0.052 0.000 1.269 83 G CA 0.399 45.441 45.100 -0.097 0.000 0.919 83 G HN 0.826 nan 8.290 nan 0.000 0.574 84 D N -0.737 119.721 120.400 0.097 0.000 2.263 84 D HA 0.012 4.653 4.640 0.002 0.000 0.208 84 D C 2.514 178.926 176.300 0.187 0.000 0.971 84 D CA 1.610 55.679 54.000 0.115 0.000 0.867 84 D CB -0.076 40.783 40.800 0.099 0.000 0.929 84 D HN 0.444 nan 8.370 nan 0.000 0.492 85 L N -0.054 121.302 121.223 0.221 0.000 2.079 85 L HA 0.027 4.368 4.340 0.002 0.000 0.210 85 L C 2.247 179.312 176.870 0.325 0.000 1.081 85 L CA 2.109 57.132 54.840 0.305 0.000 0.752 85 L CB -0.939 41.321 42.059 0.336 0.000 0.896 85 L HN 0.184 nan 8.230 nan 0.000 0.433 86 G N -0.573 108.361 108.800 0.223 0.000 2.408 86 G HA2 -0.190 3.771 3.960 0.002 0.000 0.217 86 G HA3 -0.190 3.771 3.960 0.002 0.000 0.217 86 G C 1.488 176.469 174.900 0.136 0.000 1.150 86 G CA 0.799 45.989 45.100 0.150 0.000 0.776 86 G HN 0.334 nan 8.290 nan 0.000 0.542 87 I N 0.431 121.074 120.570 0.121 0.000 2.252 87 I HA -0.063 4.108 4.170 0.002 0.000 0.245 87 I C 2.426 178.595 176.117 0.088 0.000 1.102 87 I CA 0.664 62.009 61.300 0.074 0.000 1.385 87 I CB -1.310 36.727 38.000 0.063 0.000 1.064 87 I HN 0.222 nan 8.210 nan 0.000 0.414 88 F N 1.330 121.313 119.950 0.056 0.000 2.126 88 F HA -0.327 4.201 4.527 0.002 0.000 0.299 88 F C 2.725 178.547 175.800 0.036 0.000 1.096 88 F CA 1.693 59.737 58.000 0.074 0.000 1.255 88 F CB -0.709 38.380 39.000 0.148 0.000 0.997 88 F HN 0.035 nan 8.300 nan 0.000 0.479 89 Y N 1.221 121.481 120.300 -0.067 0.000 2.242 89 Y HA -0.200 4.351 4.550 0.002 0.000 0.291 89 Y C 2.483 178.211 175.900 -0.287 0.000 1.137 89 Y CA 2.026 59.975 58.100 -0.252 0.000 1.181 89 Y CB -0.606 37.683 38.460 -0.284 0.000 0.989 89 Y HN 0.230 nan 8.280 nan 0.000 0.527 90 Q N -0.227 119.454 119.800 -0.198 0.000 2.124 90 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 90 Q C 2.010 177.780 176.000 -0.383 0.000 0.977 90 Q CA 1.865 57.513 55.803 -0.258 0.000 0.850 90 Q CB -0.115 28.543 28.738 -0.133 0.000 0.901 90 Q HN 0.624 nan 8.270 nan 0.000 0.429 91 E N -0.555 119.370 120.200 -0.458 0.000 2.107 91 E HA -0.113 4.238 4.350 0.002 0.000 0.191 91 E C 1.044 177.071 176.600 -0.956 0.000 0.982 91 E CA 0.789 56.784 56.400 -0.676 0.000 0.809 91 E CB 0.252 29.519 29.700 -0.722 0.000 0.756 91 E HN 0.413 nan 8.360 nan 0.000 0.459 92 H N -2.045 116.592 119.070 -0.721 0.000 3.230 92 H HA 0.199 4.756 4.556 0.002 0.000 0.259 92 H C 1.628 176.535 175.328 -0.702 0.000 1.195 92 H CA 0.489 56.068 56.048 -0.781 0.000 1.112 92 H CB 0.810 29.772 29.762 -1.334 0.000 1.638 92 H HN 0.171 nan 8.280 nan 0.000 0.624 93 G N 0.651 108.995 108.800 -0.760 0.000 2.450 93 G HA2 -0.218 3.743 3.960 0.002 0.000 0.220 93 G HA3 -0.218 3.743 3.960 0.002 0.000 0.220 93 G C 1.416 176.036 174.900 -0.466 0.000 1.130 93 G CA 0.956 45.499 45.100 -0.929 0.000 0.760 93 G HN 0.219 nan 8.290 nan 0.000 0.557 94 S N 0.108 115.587 115.700 -0.368 0.000 2.603 94 S HA 0.079 4.550 4.470 0.002 0.000 0.220 94 S C 0.710 175.224 174.600 -0.144 0.000 0.967 94 S CA -0.378 57.689 58.200 -0.221 0.000 0.920 94 S CB 0.048 63.132 63.200 -0.193 0.000 0.773 94 S HN 0.505 nan 8.310 nan 0.000 0.529 95 D N 1.856 122.186 120.400 -0.115 0.000 2.399 95 D HA 0.038 4.679 4.640 0.002 0.000 0.241 95 D C 1.238 177.490 176.300 -0.081 0.000 1.133 95 D CA 0.189 54.182 54.000 -0.011 0.000 0.890 95 D CB 1.203 42.099 40.800 0.160 0.000 1.201 95 D HN 0.260 nan 8.370 nan 0.000 0.432 96 S N 3.599 119.268 115.700 -0.051 0.000 2.442 96 S HA -0.130 4.341 4.470 0.002 0.000 0.236 96 S C 1.491 175.991 174.600 -0.166 0.000 1.007 96 S CA 0.664 58.797 58.200 -0.111 0.000 0.965 96 S CB 0.017 63.212 63.200 -0.009 0.000 0.773 96 S HN 0.525 nan 8.310 nan 0.000 0.504 97 R N 0.340 120.844 120.500 0.006 0.000 2.317 97 R HA 0.308 4.649 4.340 0.002 0.000 0.208 97 R C -0.633 175.721 176.300 0.090 0.000 0.914 97 R CA 0.028 56.250 56.100 0.204 0.000 1.060 97 R CB 0.413 30.846 30.300 0.222 0.000 1.015 97 R HN 0.287 nan 8.270 nan 0.000 0.498 98 V N 1.545 121.363 119.914 -0.160 0.000 2.417 98 V HA 0.372 4.493 4.120 0.002 0.000 0.291 98 V C -0.687 175.234 176.094 -0.289 0.000 1.024 98 V CA -0.569 61.711 62.300 -0.033 0.000 0.861 98 V CB 1.298 33.192 31.823 0.118 0.000 0.985 98 V HN -0.046 nan 8.190 nan 0.000 0.436 99 F N 2.899 122.889 119.950 0.067 0.000 2.532 99 F HA 0.537 5.065 4.527 0.002 0.000 0.321 99 F C -0.377 175.683 175.800 0.433 0.000 1.089 99 F CA -0.711 57.368 58.000 0.132 0.000 0.926 99 F CB 1.893 40.797 39.000 -0.162 0.000 1.168 99 F HN 0.513 nan 8.300 nan 0.000 0.459 100 W N 5.748 127.305 121.300 0.428 0.000 2.532 100 W HA 0.670 5.331 4.660 0.001 0.000 0.321 100 W C -1.940 174.733 176.519 0.257 0.000 1.037 100 W CA -1.219 56.321 57.345 0.325 0.000 1.220 100 W CB 1.724 31.310 29.460 0.210 0.000 1.361 100 W HN 0.455 nan 8.180 nan 0.000 0.468 101 M N 5.616 125.204 119.600 -0.020 0.000 2.142 101 M HA 0.124 4.605 4.480 0.002 0.000 0.299 101 M C -0.667 175.552 176.300 -0.135 0.000 0.960 101 M CA -0.542 54.778 55.300 0.034 0.000 0.920 101 M CB 1.818 34.443 32.600 0.042 0.000 1.541 101 M HN 0.180 nan 8.290 nan 0.000 0.429 102 D N 4.458 124.891 120.400 0.055 0.000 2.389 102 D HA 0.282 4.923 4.640 0.002 0.000 0.247 102 D C -0.355 175.930 176.300 -0.025 0.000 1.128 102 D CA 0.326 54.350 54.000 0.040 0.000 0.884 102 D CB 0.938 41.820 40.800 0.137 0.000 1.194 102 D HN 0.489 nan 8.370 nan 0.000 0.441 103 K N 0.226 120.587 120.400 -0.064 0.000 2.443 103 K HA 0.595 4.916 4.320 0.002 0.000 0.251 103 K C 0.006 176.557 176.600 -0.083 0.000 0.972 103 K CA -0.884 55.364 56.287 -0.065 0.000 0.833 103 K CB 2.421 34.889 32.500 -0.055 0.000 1.317 103 K HN 0.061 nan 8.250 nan 0.000 0.441 104 R N -0.065 120.398 120.500 -0.063 0.000 2.287 104 R HA 0.178 4.520 4.340 0.002 0.000 0.197 104 R C 0.278 176.735 176.300 0.260 0.000 0.900 104 R CA -0.004 56.122 56.100 0.043 0.000 1.052 104 R CB 0.377 30.652 30.300 -0.041 0.000 1.117 104 R HN 0.633 nan 8.270 nan 0.000 0.568 105 H N -1.546 117.569 119.070 0.075 0.000 2.530 105 H HA 0.120 4.677 4.556 0.002 0.000 0.342 105 H C 0.409 175.719 175.328 -0.028 0.000 1.312 105 H CA -0.934 55.106 56.048 -0.012 0.000 1.376 105 H CB 0.833 30.620 29.762 0.041 0.000 1.692 105 H HN -0.106 nan 8.280 nan 0.000 0.622 106 Y N -0.136 120.349 120.300 0.308 0.000 2.163 106 Y HA -0.142 4.410 4.550 0.002 0.000 0.288 106 Y C 1.816 177.794 175.900 0.130 0.000 1.136 106 Y CA 0.677 58.839 58.100 0.104 0.000 1.147 106 Y CB -0.426 37.922 38.460 -0.186 0.000 0.987 106 Y HN 0.314 nan 8.280 nan 0.000 0.509 107 S N 0.561 116.503 115.700 0.404 0.000 2.549 107 S HA 0.290 4.761 4.470 0.002 0.000 0.283 107 S C 1.398 176.112 174.600 0.190 0.000 1.320 107 S CA -0.037 58.364 58.200 0.336 0.000 1.058 107 S CB 0.878 64.317 63.200 0.398 0.000 0.882 107 S HN 0.403 nan 8.310 nan 0.000 0.498 108 A N 4.625 127.486 122.820 0.067 0.000 2.121 108 A HA 0.091 4.412 4.320 0.002 0.000 0.218 108 A C 1.332 178.771 177.584 -0.242 0.000 1.154 108 A CA 1.032 52.978 52.037 -0.151 0.000 0.679 108 A CB -0.574 18.230 19.000 -0.327 0.000 0.795 108 A HN 0.864 nan 8.150 nan 0.000 0.458 109 F N -0.466 119.483 119.950 -0.002 0.000 2.619 109 F HA 0.163 4.691 4.527 0.002 0.000 0.293 109 F C 1.545 177.358 175.800 0.022 0.000 1.119 109 F CA 0.616 58.608 58.000 -0.013 0.000 1.445 109 F CB 0.052 39.052 39.000 0.001 0.000 1.119 109 F HN 0.067 nan 8.300 nan 0.000 0.573 110 S N 0.112 115.954 115.700 0.238 0.000 2.443 110 S HA 0.394 4.865 4.470 0.002 0.000 0.284 110 S C 1.048 175.688 174.600 0.066 0.000 1.206 110 S CA 0.468 58.790 58.200 0.202 0.000 1.074 110 S CB -0.276 63.132 63.200 0.347 0.000 0.963 110 S HN 0.721 nan 8.310 nan 0.000 0.501 111 G N 3.614 112.438 108.800 0.041 0.000 2.155 111 G HA2 -0.259 3.702 3.960 0.002 0.000 0.257 111 G HA3 -0.259 3.702 3.960 0.002 0.000 0.257 111 G C 0.267 175.157 174.900 -0.018 0.000 0.983 111 G CA 0.672 45.758 45.100 -0.024 0.000 0.676 111 G HN 1.236 nan 8.290 nan 0.000 0.528 112 T N -2.896 111.660 114.554 0.004 0.000 2.919 112 T HA 0.599 4.950 4.350 0.002 0.000 0.282 112 T C 0.486 175.185 174.700 -0.001 0.000 1.020 112 T CA 0.345 62.438 62.100 -0.012 0.000 0.994 112 T CB 1.943 70.779 68.868 -0.054 0.000 1.180 112 T HN 0.291 nan 8.240 nan 0.000 0.566 113 D N -0.004 120.387 120.400 -0.016 0.000 2.525 113 D HA 0.074 4.715 4.640 0.002 0.000 0.229 113 D C 1.457 177.706 176.300 -0.085 0.000 1.202 113 D CA -0.474 53.515 54.000 -0.017 0.000 0.828 113 D CB -0.068 40.737 40.800 0.008 0.000 1.008 113 D HN 0.297 nan 8.370 nan 0.000 0.493 114 L N 1.210 122.331 121.223 -0.170 0.000 1.989 114 L HA -0.163 4.178 4.340 0.002 0.000 0.211 114 L C 1.725 178.434 176.870 -0.268 0.000 1.071 114 L CA 2.063 56.657 54.840 -0.409 0.000 0.749 114 L CB -0.843 40.775 42.059 -0.736 0.000 0.890 114 L HN -0.009 nan 8.230 nan 0.000 0.431 115 D N -0.720 119.717 120.400 0.061 0.000 2.104 115 D HA -0.234 4.407 4.640 0.002 0.000 0.194 115 D C 2.205 178.548 176.300 0.073 0.000 0.994 115 D CA 1.884 56.012 54.000 0.213 0.000 0.830 115 D CB -0.187 40.778 40.800 0.275 0.000 0.959 115 D HN 0.500 nan 8.370 nan 0.000 0.452 116 I N 0.067 120.650 120.570 0.020 0.000 2.163 116 I HA -0.272 3.899 4.170 0.002 0.000 0.243 116 I C 2.525 178.619 176.117 -0.038 0.000 1.085 116 I CA 0.973 62.273 61.300 0.000 0.000 1.347 116 I CB -0.207 37.796 38.000 0.004 0.000 1.044 116 I HN 0.026 nan 8.210 nan 0.000 0.408 117 R N 0.612 121.049 120.500 -0.106 0.000 2.096 117 R HA -0.094 4.247 4.340 0.002 0.000 0.235 117 R C 2.243 178.438 176.300 -0.175 0.000 1.127 117 R CA 1.294 57.300 56.100 -0.156 0.000 0.968 117 R CB -0.881 29.274 30.300 -0.241 0.000 0.861 117 R HN 0.411 nan 8.270 nan 0.000 0.440 118 L N 0.413 121.509 121.223 -0.212 0.000 2.056 118 L HA -0.112 4.229 4.340 0.002 0.000 0.207 118 L C 2.687 179.572 176.870 0.024 0.000 1.078 118 L CA 1.165 55.932 54.840 -0.122 0.000 0.749 118 L CB -0.394 41.591 42.059 -0.122 0.000 0.901 118 L HN 0.061 nan 8.230 nan 0.000 0.433 119 R N 0.350 120.881 120.500 0.052 0.000 2.092 119 R HA -0.134 4.207 4.340 0.002 0.000 0.231 119 R C 2.029 178.339 176.300 0.017 0.000 1.119 119 R CA 1.060 57.187 56.100 0.045 0.000 0.970 119 R CB -0.406 29.914 30.300 0.033 0.000 0.864 119 R HN 0.512 nan 8.270 nan 0.000 0.440 120 E N 0.367 120.565 120.200 -0.003 0.000 2.118 120 E HA -0.172 4.179 4.350 0.002 0.000 0.195 120 E C 1.634 178.236 176.600 0.004 0.000 0.992 120 E CA 1.121 57.520 56.400 -0.000 0.000 0.804 120 E CB -0.008 29.688 29.700 -0.007 0.000 0.741 120 E HN 0.223 nan 8.360 nan 0.000 0.458 121 R N -0.132 120.354 120.500 -0.024 0.000 2.334 121 R HA 0.161 4.502 4.340 0.002 0.000 0.216 121 R C -0.087 176.263 176.300 0.083 0.000 0.905 121 R CA -0.148 55.952 56.100 -0.001 0.000 1.064 121 R CB 0.485 30.653 30.300 -0.220 0.000 1.046 121 R HN -0.062 nan 8.270 nan 0.000 0.508 122 R N -0.405 120.133 120.500 0.065 0.000 3.627 122 R HA -0.138 4.203 4.340 0.002 0.000 0.281 122 R C -0.704 175.664 176.300 0.113 0.000 1.140 122 R CA 0.436 56.580 56.100 0.073 0.000 0.761 122 R CB -2.940 27.396 30.300 0.061 0.000 1.181 122 R HN 0.059 nan 8.270 nan 0.000 0.472 123 V N 1.464 121.469 119.914 0.153 0.000 2.585 123 V HA 0.024 4.145 4.120 0.002 0.000 0.296 123 V C 1.767 178.013 176.094 0.254 0.000 1.035 123 V CA 1.104 63.529 62.300 0.208 0.000 1.084 123 V CB 1.620 33.567 31.823 0.207 0.000 0.953 123 V HN 0.537 nan 8.190 nan 0.000 0.483 124 S N 1.983 117.805 115.700 0.202 0.000 2.526 124 S HA 0.153 4.624 4.470 0.002 0.000 0.220 124 S C 0.592 175.341 174.600 0.248 0.000 1.017 124 S CA -0.195 58.112 58.200 0.179 0.000 0.930 124 S CB 0.493 63.731 63.200 0.063 0.000 0.856 124 S HN 0.648 nan 8.310 nan 0.000 0.497 125 T N 3.049 117.725 114.554 0.204 0.000 2.841 125 T HA 0.637 4.988 4.350 0.002 0.000 0.285 125 T C -0.559 174.190 174.700 0.082 0.000 0.991 125 T CA -0.599 61.585 62.100 0.139 0.000 0.966 125 T CB 1.774 70.691 68.868 0.081 0.000 0.962 125 T HN 0.388 nan 8.240 nan 0.000 0.438 126 V N 1.675 121.604 119.914 0.026 0.000 2.547 126 V HA 0.740 4.861 4.120 0.002 0.000 0.299 126 V C -0.471 175.596 176.094 -0.044 0.000 1.040 126 V CA -0.985 61.280 62.300 -0.058 0.000 0.913 126 V CB 1.037 32.762 31.823 -0.164 0.000 0.992 126 V HN 0.838 nan 8.190 nan 0.000 0.449 127 I N 5.256 125.796 120.570 -0.051 0.000 2.355 127 I HA 0.447 4.618 4.170 0.002 0.000 0.288 127 I C -0.387 175.675 176.117 -0.092 0.000 0.999 127 I CA -0.350 60.912 61.300 -0.063 0.000 1.163 127 I CB 1.467 39.440 38.000 -0.044 0.000 1.316 127 I HN 0.462 nan 8.210 nan 0.000 0.454 128 L N 6.430 127.581 121.223 -0.119 0.000 2.295 128 L HA 0.662 5.003 4.340 0.002 0.000 0.285 128 L C 0.207 177.008 176.870 -0.115 0.000 1.035 128 L CA -0.373 54.386 54.840 -0.135 0.000 0.806 128 L CB 1.641 43.586 42.059 -0.190 0.000 1.214 128 L HN 0.641 nan 8.230 nan 0.000 0.426 129 T N -0.788 113.706 114.554 -0.101 0.000 2.883 129 T HA 0.909 5.260 4.350 0.002 0.000 0.301 129 T C -0.101 174.564 174.700 -0.059 0.000 1.158 129 T CA -0.130 61.919 62.100 -0.085 0.000 1.007 129 T CB 2.415 71.212 68.868 -0.118 0.000 1.186 129 T HN 1.083 nan 8.240 nan 0.000 0.499 130 G N -0.125 108.656 108.800 -0.033 0.000 2.306 130 G HA2 0.417 4.378 3.960 0.002 0.000 0.262 130 G HA3 0.417 4.378 3.960 0.002 0.000 0.262 130 G C -0.879 174.065 174.900 0.073 0.000 1.263 130 G CA 0.157 45.281 45.100 0.041 0.000 1.088 130 G HN 2.174 nan 8.290 nan 0.000 0.489 131 V N -2.737 117.198 119.914 0.035 0.000 3.049 131 V HA 0.892 5.013 4.120 0.002 0.000 0.309 131 V C -0.307 175.651 176.094 -0.227 0.000 1.148 131 V CA -1.229 61.043 62.300 -0.046 0.000 0.990 131 V CB 1.690 33.493 31.823 -0.032 0.000 1.039 131 V HN 1.100 nan 8.190 nan 0.000 0.430 132 L N 2.309 123.399 121.223 -0.221 0.000 2.357 132 L HA 0.539 4.880 4.340 0.002 0.000 0.273 132 L C 1.862 178.763 176.870 0.051 0.000 1.080 132 L CA 0.577 55.372 54.840 -0.076 0.000 0.803 132 L CB 1.400 43.400 42.059 -0.098 0.000 1.174 132 L HN 0.946 nan 8.230 nan 0.000 0.443 133 T N -0.573 114.077 114.554 0.160 0.000 2.699 133 T HA -0.178 4.173 4.350 0.002 0.000 0.268 133 T C 0.982 175.834 174.700 0.253 0.000 1.036 133 T CA 1.847 64.108 62.100 0.268 0.000 1.147 133 T CB -0.247 68.838 68.868 0.362 0.000 0.862 133 T HN 0.810 nan 8.240 nan 0.000 0.446 134 D N -0.229 120.287 120.400 0.193 0.000 2.349 134 D HA 0.158 4.799 4.640 0.002 0.000 0.214 134 D C 1.345 177.698 176.300 0.089 0.000 1.063 134 D CA 0.078 54.174 54.000 0.160 0.000 0.847 134 D CB 0.106 41.009 40.800 0.171 0.000 0.933 134 D HN 0.415 nan 8.370 nan 0.000 0.513 135 I N -0.292 120.287 120.570 0.015 0.000 4.701 135 I HA -0.027 4.144 4.170 0.002 0.000 0.247 135 I C 1.950 177.943 176.117 -0.206 0.000 0.922 135 I CA -0.225 60.937 61.300 -0.231 0.000 2.200 135 I CB -0.337 37.449 38.000 -0.356 0.000 1.517 135 I HN -0.215 nan 8.210 nan 0.000 0.478 136 S N 0.970 116.582 115.700 -0.146 0.000 2.368 136 S HA -0.129 4.342 4.470 0.002 0.000 0.225 136 S C 1.951 176.597 174.600 0.077 0.000 1.030 136 S CA 1.329 59.524 58.200 -0.008 0.000 0.999 136 S CB -0.201 62.959 63.200 -0.067 0.000 0.844 136 S HN 0.235 nan 8.310 nan 0.000 0.459 137 V N 1.722 121.682 119.914 0.076 0.000 2.307 137 V HA -0.121 4.000 4.120 0.002 0.000 0.245 137 V C 2.239 178.476 176.094 0.238 0.000 1.045 137 V CA 1.512 63.884 62.300 0.120 0.000 1.024 137 V CB -0.697 31.210 31.823 0.139 0.000 0.651 137 V HN 0.365 nan 8.190 nan 0.000 0.449 138 L N -0.159 121.288 121.223 0.373 0.000 2.017 138 L HA -0.198 4.143 4.340 0.002 0.000 0.208 138 L C 2.462 179.583 176.870 0.418 0.000 1.073 138 L CA 2.106 57.244 54.840 0.497 0.000 0.745 138 L CB -0.960 41.319 42.059 0.366 0.000 0.894 138 L HN 0.411 nan 8.230 nan 0.000 0.432 139 H N -1.571 117.613 119.070 0.189 0.000 2.353 139 H HA -0.136 4.421 4.556 0.002 0.000 0.300 139 H C 1.928 177.385 175.328 0.215 0.000 1.090 139 H CA 1.559 57.724 56.048 0.196 0.000 1.327 139 H CB -0.044 29.858 29.762 0.235 0.000 1.383 139 H HN 0.412 nan 8.280 nan 0.000 0.508 140 T N 0.676 115.431 114.554 0.335 0.000 2.746 140 T HA -0.138 4.213 4.350 0.002 0.000 0.267 140 T C 2.327 177.188 174.700 0.269 0.000 1.039 140 T CA 1.011 63.296 62.100 0.308 0.000 1.142 140 T CB -0.343 68.619 68.868 0.156 0.000 0.866 140 T HN 0.431 nan 8.240 nan 0.000 0.444 141 A N 1.014 123.934 122.820 0.167 0.000 1.902 141 A HA 0.007 4.328 4.320 0.002 0.000 0.217 141 A C 2.289 179.977 177.584 0.173 0.000 1.181 141 A CA 1.145 53.236 52.037 0.090 0.000 0.623 141 A CB -0.734 18.222 19.000 -0.072 0.000 0.818 141 A HN 0.515 nan 8.150 nan 0.000 0.443 142 I N -0.290 120.405 120.570 0.208 0.000 2.252 142 I HA -0.220 3.951 4.170 0.002 0.000 0.245 142 I C 1.897 178.094 176.117 0.134 0.000 1.102 142 I CA 1.413 62.822 61.300 0.182 0.000 1.385 142 I CB -0.404 37.677 38.000 0.135 0.000 1.064 142 I HN 0.221 nan 8.210 nan 0.000 0.414 143 D N 1.041 121.486 120.400 0.076 0.000 2.117 143 D HA -0.153 4.488 4.640 0.002 0.000 0.197 143 D C 2.264 178.373 176.300 -0.318 0.000 0.987 143 D CA 1.569 55.510 54.000 -0.097 0.000 0.829 143 D CB -0.184 40.585 40.800 -0.051 0.000 0.961 143 D HN 0.329 nan 8.370 nan 0.000 0.460 144 A N -0.002 122.681 122.820 -0.229 0.000 1.908 144 A HA -0.237 4.084 4.320 0.002 0.000 0.218 144 A C 2.220 179.841 177.584 0.061 0.000 1.181 144 A CA 1.484 53.445 52.037 -0.127 0.000 0.627 144 A CB -1.118 17.940 19.000 0.095 0.000 0.818 144 A HN 0.382 nan 8.150 nan 0.000 0.445 145 Y N 1.323 121.614 120.300 -0.016 0.000 2.145 145 Y HA -0.233 4.318 4.550 0.002 0.000 0.286 145 Y C 2.169 178.044 175.900 -0.043 0.000 1.145 145 Y CA 2.232 60.329 58.100 -0.006 0.000 1.148 145 Y CB -0.250 38.219 38.460 0.015 0.000 0.981 145 Y HN 0.321 nan 8.280 nan 0.000 0.507 146 N N 0.420 119.131 118.700 0.018 0.000 2.289 146 N HA -0.122 4.619 4.740 0.002 0.000 0.184 146 N C 1.411 176.811 175.510 -0.182 0.000 1.016 146 N CA 1.350 54.350 53.050 -0.084 0.000 0.872 146 N CB -0.322 38.171 38.487 0.010 0.000 0.973 146 N HN 0.429 nan 8.380 nan 0.000 0.433 147 L N -0.435 120.670 121.223 -0.196 0.000 2.612 147 L HA 0.184 4.525 4.340 0.002 0.000 0.230 147 L C 1.098 177.752 176.870 -0.361 0.000 1.140 147 L CA 0.068 54.768 54.840 -0.232 0.000 0.896 147 L CB -0.236 41.705 42.059 -0.196 0.000 1.065 147 L HN 0.165 nan 8.230 nan 0.000 0.447 148 G N -1.110 107.488 108.800 -0.336 0.000 2.143 148 G HA2 -0.328 3.633 3.960 0.002 0.000 0.248 148 G HA3 -0.328 3.633 3.960 0.002 0.000 0.248 148 G C -0.007 174.680 174.900 -0.354 0.000 0.991 148 G CA -0.331 44.546 45.100 -0.372 0.000 0.689 148 G HN 0.297 nan 8.290 nan 0.000 0.522 149 Y N 1.390 121.606 120.300 -0.139 0.000 2.346 149 Y HA 0.368 4.919 4.550 0.002 0.000 0.330 149 Y C 1.006 176.879 175.900 -0.046 0.000 1.178 149 Y CA -0.489 57.569 58.100 -0.070 0.000 1.331 149 Y CB 0.635 39.075 38.460 -0.034 0.000 1.253 149 Y HN 0.093 nan 8.280 nan 0.000 0.529 150 D N 3.511 123.991 120.400 0.134 0.000 2.382 150 D HA 0.237 4.878 4.640 0.002 0.000 0.245 150 D C -0.414 175.946 176.300 0.100 0.000 1.120 150 D CA 0.475 54.529 54.000 0.091 0.000 0.890 150 D CB 1.080 41.916 40.800 0.061 0.000 1.201 150 D HN 0.366 nan 8.370 nan 0.000 0.433 151 I N 1.528 122.137 120.570 0.064 0.000 2.465 151 I HA 0.206 4.377 4.170 0.002 0.000 0.291 151 I C 0.180 176.284 176.117 -0.021 0.000 1.014 151 I CA -0.627 60.685 61.300 0.019 0.000 1.093 151 I CB 1.796 39.803 38.000 0.012 0.000 1.267 151 I HN 0.053 nan 8.210 nan 0.000 0.431 152 E N 6.187 126.358 120.200 -0.048 0.000 2.199 152 E HA 0.550 4.902 4.350 0.002 0.000 0.269 152 E C -1.118 175.416 176.600 -0.110 0.000 0.899 152 E CA -0.795 55.566 56.400 -0.066 0.000 0.772 152 E CB 2.643 32.314 29.700 -0.049 0.000 1.155 152 E HN 0.314 nan 8.360 nan 0.000 0.408 153 I N 2.907 123.409 120.570 -0.114 0.000 2.362 153 I HA 0.179 4.350 4.170 0.002 0.000 0.289 153 I C -0.106 175.971 176.117 -0.067 0.000 0.994 153 I CA -0.855 60.365 61.300 -0.134 0.000 1.158 153 I CB 1.491 39.401 38.000 -0.150 0.000 1.315 153 I HN 0.304 nan 8.210 nan 0.000 0.451 154 V N 7.458 127.336 119.914 -0.060 0.000 2.352 154 V HA 0.074 4.195 4.120 0.002 0.000 0.253 154 V C 1.625 177.720 176.094 0.003 0.000 1.083 154 V CA -0.293 61.984 62.300 -0.037 0.000 0.993 154 V CB 0.301 32.093 31.823 -0.052 0.000 1.111 154 V HN 0.790 nan 8.190 nan 0.000 0.490 155 K N 6.523 126.935 120.400 0.021 0.000 2.044 155 K HA -0.118 4.203 4.320 0.002 0.000 0.210 155 K C -0.491 176.168 176.600 0.098 0.000 1.049 155 K CA 1.766 58.096 56.287 0.072 0.000 0.927 155 K CB -0.445 32.087 32.500 0.052 0.000 0.713 155 K HN 0.582 nan 8.250 nan 0.000 0.443 156 P HA 0.010 nan 4.420 nan 0.000 0.245 156 P C -0.273 177.034 177.300 0.012 0.000 1.212 156 P CA 0.853 63.975 63.100 0.038 0.000 0.774 156 P CB 0.387 32.097 31.700 0.017 0.000 0.999 157 A N -0.171 122.651 122.820 0.003 0.000 2.594 157 A HA 0.430 4.751 4.320 0.002 0.000 0.287 157 A C 0.470 178.041 177.584 -0.021 0.000 1.227 157 A CA -0.225 51.782 52.037 -0.049 0.000 0.952 157 A CB 0.020 18.967 19.000 -0.089 0.000 1.161 157 A HN 0.093 nan 8.150 nan 0.000 0.524 158 V N -3.928 116.028 119.914 0.070 0.000 2.823 158 V HA 1.004 5.125 4.120 0.002 0.000 0.312 158 V C -0.407 175.791 176.094 0.174 0.000 1.072 158 V CA -0.513 61.868 62.300 0.135 0.000 0.937 158 V CB 1.222 33.162 31.823 0.195 0.000 1.013 158 V HN 1.048 nan 8.190 nan 0.000 0.430 159 A N 2.021 124.921 122.820 0.134 0.000 2.604 159 A HA 0.922 5.243 4.320 0.002 0.000 0.295 159 A C -0.663 176.945 177.584 0.041 0.000 1.067 159 A CA -0.027 52.007 52.037 -0.005 0.000 0.683 159 A CB 1.813 20.782 19.000 -0.051 0.000 1.281 159 A HN 1.699 nan 8.150 nan 0.000 0.407 160 S N -0.086 115.603 115.700 -0.019 0.000 2.634 160 S HA 0.576 5.047 4.470 0.002 0.000 0.296 160 S C 0.831 175.333 174.600 -0.164 0.000 1.104 160 S CA -0.181 58.007 58.200 -0.020 0.000 0.920 160 S CB 1.356 64.661 63.200 0.176 0.000 1.111 160 S HN 1.163 nan 8.310 nan 0.000 0.493 161 I N 1.454 121.791 120.570 -0.388 0.000 2.394 161 I HA 0.116 4.287 4.170 0.002 0.000 0.251 161 I C -0.273 175.590 176.117 -0.424 0.000 1.136 161 I CA 0.508 61.480 61.300 -0.546 0.000 1.425 161 I CB 0.068 37.538 38.000 -0.883 0.000 1.079 161 I HN 0.524 nan 8.210 nan 0.000 0.425 162 W N 2.389 123.694 121.300 0.008 0.000 2.291 162 W HA 0.323 4.984 4.660 0.002 0.000 0.312 162 W C -1.713 174.830 176.519 0.041 0.000 1.061 162 W CA -2.208 55.147 57.345 0.016 0.000 1.296 162 W CB -0.025 29.443 29.460 0.013 0.000 1.223 162 W HN 0.004 nan 8.180 nan 0.000 0.421 163 P HA -0.249 nan 4.420 nan 0.000 0.216 163 P C 1.424 178.850 177.300 0.209 0.000 1.150 163 P CA 2.129 65.330 63.100 0.168 0.000 0.837 163 P CB 0.204 31.965 31.700 0.102 0.000 0.786 164 E N 0.354 120.664 120.200 0.183 0.000 2.150 164 E HA -0.179 4.172 4.350 0.002 0.000 0.193 164 E C 1.361 178.053 176.600 0.154 0.000 0.985 164 E CA 1.184 57.666 56.400 0.137 0.000 0.814 164 E CB -1.173 28.575 29.700 0.080 0.000 0.752 164 E HN 0.173 nan 8.360 nan 0.000 0.466 165 N N 0.695 119.512 118.700 0.196 0.000 2.216 165 N HA -0.132 4.609 4.740 0.002 0.000 0.183 165 N C 1.774 177.427 175.510 0.239 0.000 1.017 165 N CA 1.158 54.321 53.050 0.187 0.000 0.861 165 N CB -0.727 37.899 38.487 0.231 0.000 0.986 165 N HN 0.434 nan 8.380 nan 0.000 0.428 166 H N 0.853 120.017 119.070 0.156 0.000 2.319 166 H HA -0.064 4.494 4.556 0.002 0.000 0.299 166 H C 1.228 176.590 175.328 0.055 0.000 1.092 166 H CA 1.354 57.465 56.048 0.104 0.000 1.302 166 H CB 0.459 30.277 29.762 0.094 0.000 1.373 166 H HN 0.162 nan 8.280 nan 0.000 0.497 167 Q N 0.129 119.973 119.800 0.074 0.000 2.084 167 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 167 Q C 2.363 178.325 176.000 -0.063 0.000 0.978 167 Q CA 1.176 56.970 55.803 -0.015 0.000 0.844 167 Q CB -0.848 27.929 28.738 0.065 0.000 0.898 167 Q HN 0.491 nan 8.270 nan 0.000 0.426 168 F N 1.313 121.197 119.950 -0.110 0.000 2.095 168 F HA -0.232 4.296 4.527 0.002 0.000 0.298 168 F C 2.150 177.803 175.800 -0.245 0.000 1.104 168 F CA 1.745 59.662 58.000 -0.138 0.000 1.232 168 F CB -0.365 38.564 39.000 -0.119 0.000 0.987 168 F HN 0.049 nan 8.300 nan 0.000 0.475 169 A N 0.946 123.622 122.820 -0.239 0.000 1.877 169 A HA -0.139 4.182 4.320 0.002 0.000 0.216 169 A C 2.323 179.168 177.584 -1.233 0.000 1.186 169 A CA 1.865 53.478 52.037 -0.706 0.000 0.620 169 A CB -1.276 17.458 19.000 -0.443 0.000 0.822 169 A HN 0.535 nan 8.150 nan 0.000 0.443 170 L N -0.739 120.057 121.223 -0.712 0.000 2.042 170 L HA -0.165 4.176 4.340 0.002 0.000 0.210 170 L C 2.844 179.519 176.870 -0.325 0.000 1.076 170 L CA 1.213 55.807 54.840 -0.410 0.000 0.749 170 L CB -0.887 41.008 42.059 -0.274 0.000 0.893 170 L HN 0.511 nan 8.230 nan 0.000 0.432 171 G N -1.426 107.155 108.800 -0.366 0.000 2.418 171 G HA2 -0.331 3.630 3.960 0.002 0.000 0.217 171 G HA3 -0.331 3.630 3.960 0.002 0.000 0.217 171 G C 1.340 176.022 174.900 -0.364 0.000 1.158 171 G CA 1.000 45.916 45.100 -0.306 0.000 0.771 171 G HN 0.412 nan 8.290 nan 0.000 0.545 172 H N -0.225 118.427 119.070 -0.697 0.000 2.353 172 H HA -0.034 4.523 4.556 0.002 0.000 0.300 172 H C 2.283 177.442 175.328 -0.283 0.000 1.090 172 H CA 1.647 57.327 56.048 -0.612 0.000 1.327 172 H CB -0.140 29.101 29.762 -0.869 0.000 1.383 172 H HN 0.289 nan 8.280 nan 0.000 0.508 173 F N 1.042 120.921 119.950 -0.119 0.000 2.069 173 F HA -0.137 4.391 4.527 0.002 0.000 0.298 173 F C 2.644 178.357 175.800 -0.144 0.000 1.113 173 F CA 1.664 59.604 58.000 -0.101 0.000 1.214 173 F CB -0.936 38.029 39.000 -0.059 0.000 0.978 173 F HN 0.193 nan 8.300 nan 0.000 0.474 174 K N 0.005 120.429 120.400 0.040 0.000 2.007 174 K HA -0.127 4.194 4.320 0.002 0.000 0.206 174 K C 1.792 178.343 176.600 -0.081 0.000 1.047 174 K CA 1.553 57.827 56.287 -0.021 0.000 0.937 174 K CB -0.072 32.406 32.500 -0.036 0.000 0.718 174 K HN 0.117 nan 8.250 nan 0.000 0.438 175 N N -0.568 118.043 118.700 -0.148 0.000 2.395 175 N HA -0.032 4.709 4.740 0.002 0.000 0.175 175 N C 1.204 176.580 175.510 -0.222 0.000 1.029 175 N CA 1.170 54.123 53.050 -0.162 0.000 0.897 175 N CB 0.327 38.716 38.487 -0.163 0.000 0.991 175 N HN 0.200 nan 8.380 nan 0.000 0.441 176 T N 0.425 114.759 114.554 -0.366 0.000 3.038 176 T HA 0.295 4.646 4.350 0.002 0.000 0.244 176 T C 1.832 176.228 174.700 -0.506 0.000 1.016 176 T CA 0.049 61.854 62.100 -0.492 0.000 1.098 176 T CB 0.530 68.865 68.868 -0.888 0.000 0.954 176 T HN 0.018 nan 8.240 nan 0.000 0.469 177 L N 0.539 121.520 121.223 -0.404 0.000 2.554 177 L HA 0.340 4.681 4.340 0.002 0.000 0.225 177 L C 1.784 178.647 176.870 -0.013 0.000 1.104 177 L CA 0.277 54.919 54.840 -0.329 0.000 0.866 177 L CB -0.332 41.668 42.059 -0.097 0.000 1.047 177 L HN 0.461 nan 8.230 nan 0.000 0.468 178 G N 1.225 110.007 108.800 -0.030 0.000 2.198 178 G HA2 -0.282 3.679 3.960 0.002 0.000 0.260 178 G HA3 -0.282 3.679 3.960 0.002 0.000 0.260 178 G C 0.404 175.329 174.900 0.041 0.000 1.025 178 G CA 0.230 45.346 45.100 0.026 0.000 0.769 178 G HN 0.509 nan 8.290 nan 0.000 0.507 179 A N -0.431 122.411 122.820 0.036 0.000 2.386 179 A HA 0.625 4.946 4.320 0.002 0.000 0.248 179 A C 0.699 178.281 177.584 -0.004 0.000 1.082 179 A CA 0.503 52.553 52.037 0.022 0.000 0.789 179 A CB 0.489 19.495 19.000 0.010 0.000 1.025 179 A HN 0.636 nan 8.150 nan 0.000 0.490 180 K N 2.314 122.699 120.400 -0.026 0.000 2.227 180 K HA 0.457 4.778 4.320 0.002 0.000 0.280 180 K C -1.046 175.510 176.600 -0.074 0.000 1.041 180 K CA -0.248 56.002 56.287 -0.061 0.000 0.905 180 K CB 0.279 32.742 32.500 -0.063 0.000 1.068 180 K HN 0.659 nan 8.250 nan 0.000 0.470 181 L N 5.728 126.895 121.223 -0.094 0.000 2.290 181 L HA 0.312 4.653 4.340 0.002 0.000 0.284 181 L C 0.040 176.838 176.870 -0.120 0.000 1.078 181 L CA -0.832 53.960 54.840 -0.081 0.000 0.815 181 L CB 0.993 43.016 42.059 -0.060 0.000 1.162 181 L HN 0.447 nan 8.230 nan 0.000 0.435 182 V N -0.776 119.087 119.914 -0.085 0.000 3.074 182 V HA 0.652 4.773 4.120 0.002 0.000 0.314 182 V C -0.632 175.431 176.094 -0.052 0.000 1.117 182 V CA -0.961 61.290 62.300 -0.083 0.000 1.014 182 V CB 2.071 33.851 31.823 -0.071 0.000 1.057 182 V HN 0.745 nan 8.190 nan 0.000 0.438 183 D N 1.077 121.452 120.400 -0.042 0.000 2.511 183 D HA 0.210 4.851 4.640 0.002 0.000 0.276 183 D C 1.038 177.323 176.300 -0.024 0.000 1.220 183 D CA 0.072 54.059 54.000 -0.023 0.000 1.077 183 D CB 0.298 41.092 40.800 -0.011 0.000 1.126 183 D HN 0.732 nan 8.370 nan 0.000 0.583 184 E N -0.334 119.855 120.200 -0.018 0.000 2.409 184 E HA -0.164 4.187 4.350 0.002 0.000 0.198 184 E C 0.052 176.639 176.600 -0.021 0.000 1.024 184 E CA 0.570 56.955 56.400 -0.024 0.000 0.861 184 E CB -0.502 29.185 29.700 -0.020 0.000 0.788 184 E HN 0.351 nan 8.360 nan 0.000 0.521 185 N N 0.982 119.673 118.700 -0.014 0.000 2.270 185 N HA 0.144 4.885 4.740 0.002 0.000 0.198 185 N C 0.444 175.947 175.510 -0.013 0.000 1.117 185 N CA 0.054 53.098 53.050 -0.009 0.000 0.845 185 N CB 0.372 38.859 38.487 0.001 0.000 0.980 185 N HN 0.152 nan 8.380 nan 0.000 0.486 186 L N -0.210 121.000 121.223 -0.022 0.000 3.843 186 L HA -0.252 4.089 4.340 0.002 0.000 0.411 186 L C -0.703 176.153 176.870 -0.022 0.000 1.205 186 L CA 0.427 55.251 54.840 -0.026 0.000 0.945 186 L CB -1.642 40.403 42.059 -0.024 0.000 1.929 186 L HN 0.184 nan 8.230 nan 0.000 0.934 187 N N 1.042 119.730 118.700 -0.020 0.000 2.430 187 N HA 0.244 4.985 4.740 0.002 0.000 0.292 187 N C 0.077 175.551 175.510 -0.060 0.000 1.051 187 N CA -0.390 52.652 53.050 -0.013 0.000 0.917 187 N CB 1.474 39.971 38.487 0.017 0.000 1.164 187 N HN 0.218 nan 8.380 nan 0.000 0.484 188 E N 1.910 122.047 120.200 -0.106 0.000 2.452 188 E HA 0.024 4.375 4.350 0.002 0.000 0.261 188 E C -0.644 175.705 176.600 -0.417 0.000 0.987 188 E CA -0.087 56.129 56.400 -0.307 0.000 0.926 188 E CB 0.498 29.921 29.700 -0.462 0.000 0.934 188 E HN 0.377 nan 8.360 nan 0.000 0.452 189 L N 5.408 126.389 121.223 -0.403 0.000 2.275 189 L HA 0.365 4.706 4.340 0.002 0.000 0.288 189 L C -0.478 176.130 176.870 -0.436 0.000 1.046 189 L CA -0.513 54.161 54.840 -0.277 0.000 0.805 189 L CB 0.466 42.454 42.059 -0.118 0.000 1.193 189 L HN 0.539 nan 8.230 nan 0.000 0.426 190 F N 0.000 119.955 119.950 0.009 0.000 2.286 190 F HA 0.000 4.528 4.527 0.002 0.000 0.279 190 F CA 0.000 58.004 58.000 0.006 0.000 1.383 190 F CB 0.000 39.003 39.000 0.005 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574