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 3ezj_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQAGGSLRL ScAASGSIFS INSMDWDRQA PGKQRELVAT DATA SEQUENCE ITSGGSTNYA DSVKGRFTIS RDNAKNTVYL QMNSLKPEDT AVYYcNANVK DATA SEQUENCE TWAGMTRDYW GQGTQVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.539 176.000 -0.769 0.000 1.003 1 Q CA 0.000 55.472 55.803 -0.551 0.000 1.022 1 Q CB 0.000 28.567 28.738 -0.285 0.000 1.108 2 V N 2.169 121.331 119.914 -1.253 0.000 2.851 2 V HA 0.428 4.548 4.120 -0.000 0.000 0.307 2 V C -1.483 174.296 176.094 -0.524 0.000 1.129 2 V CA -0.725 61.138 62.300 -0.729 0.000 0.932 2 V CB 2.265 33.755 31.823 -0.555 0.000 1.024 2 V HN 0.726 nan 8.190 nan 0.000 0.426 3 Q N 3.937 123.566 119.800 -0.286 0.000 2.337 3 Q HA 0.802 5.141 4.340 -0.000 0.000 0.266 3 Q C -1.234 174.693 176.000 -0.121 0.000 1.023 3 Q CA -0.223 55.475 55.803 -0.175 0.000 0.829 3 Q CB 2.494 31.148 28.738 -0.139 0.000 1.306 3 Q HN 0.632 nan 8.270 nan 0.000 0.449 4 L N 1.567 122.740 121.223 -0.083 0.000 2.365 4 L HA 0.569 4.909 4.340 -0.000 0.000 0.273 4 L C -0.614 176.237 176.870 -0.031 0.000 1.000 4 L CA -0.761 54.041 54.840 -0.063 0.000 0.819 4 L CB 2.162 44.189 42.059 -0.053 0.000 1.284 4 L HN 0.529 nan 8.230 nan 0.000 0.418 5 Q N 2.352 122.137 119.800 -0.024 0.000 2.347 5 Q HA 0.333 4.672 4.340 -0.000 0.000 0.265 5 Q C -1.144 174.883 176.000 0.046 0.000 1.024 5 Q CA -0.608 55.201 55.803 0.011 0.000 0.731 5 Q CB 1.601 30.341 28.738 0.002 0.000 1.245 5 Q HN 0.538 nan 8.270 nan 0.000 0.472 6 E N 1.007 121.263 120.200 0.094 0.000 2.349 6 E HA 0.510 4.859 4.350 -0.000 0.000 0.262 6 E C -0.750 175.936 176.600 0.144 0.000 1.088 6 E CA 0.029 56.542 56.400 0.189 0.000 0.899 6 E CB 1.363 31.228 29.700 0.275 0.000 1.044 6 E HN 0.653 nan 8.360 nan 0.000 0.420 7 S N -0.961 114.835 115.700 0.159 0.000 2.615 7 S HA 0.670 5.140 4.470 -0.000 0.000 0.268 7 S C 0.465 175.090 174.600 0.042 0.000 1.146 7 S CA -0.525 57.724 58.200 0.082 0.000 0.818 7 S CB 1.314 64.552 63.200 0.064 0.000 1.111 7 S HN 0.964 nan 8.310 nan 0.000 0.465 8 G N -0.435 108.364 108.800 -0.002 0.000 2.253 8 G HA2 0.092 4.052 3.960 -0.000 0.000 0.209 8 G HA3 0.092 4.052 3.960 -0.000 0.000 0.209 8 G C 0.765 175.606 174.900 -0.099 0.000 0.997 8 G CA 0.202 45.269 45.100 -0.055 0.000 0.640 8 G HN 1.679 nan 8.290 nan 0.000 0.496 9 G N -0.099 108.649 108.800 -0.087 0.000 2.716 9 G HA2 0.683 4.643 3.960 -0.000 0.000 0.251 9 G HA3 0.683 4.643 3.960 -0.000 0.000 0.251 9 G C 0.679 175.539 174.900 -0.066 0.000 1.224 9 G CA 1.189 46.232 45.100 -0.096 0.000 0.891 9 G HN 1.855 nan 8.290 nan 0.000 0.561 10 G N -1.719 107.046 108.800 -0.059 0.000 2.359 10 G HA2 0.446 4.406 3.960 -0.000 0.000 0.293 10 G HA3 0.446 4.406 3.960 -0.000 0.000 0.293 10 G C -1.743 173.135 174.900 -0.036 0.000 1.300 10 G CA -0.518 44.557 45.100 -0.040 0.000 0.888 10 G HN 1.140 nan 8.290 nan 0.000 0.541 11 L N 0.357 121.564 121.223 -0.026 0.000 2.289 11 L HA 0.831 5.171 4.340 -0.000 0.000 0.285 11 L C -0.138 176.717 176.870 -0.025 0.000 1.049 11 L CA -0.332 54.496 54.840 -0.019 0.000 0.804 11 L CB 1.402 43.455 42.059 -0.010 0.000 1.195 11 L HN 0.655 nan 8.230 nan 0.000 0.428 12 V N 3.657 123.557 119.914 -0.023 0.000 3.159 12 V HA 0.465 4.585 4.120 -0.000 0.000 0.308 12 V C -0.712 175.373 176.094 -0.014 0.000 1.190 12 V CA -0.941 61.343 62.300 -0.027 0.000 1.037 12 V CB 2.130 33.926 31.823 -0.044 0.000 1.060 12 V HN 0.713 nan 8.190 nan 0.000 0.437 13 Q N 1.113 120.905 119.800 -0.013 0.000 2.214 13 Q HA 0.687 5.027 4.340 -0.000 0.000 0.251 13 Q C 0.075 176.073 176.000 -0.003 0.000 0.936 13 Q CA -0.575 55.224 55.803 -0.006 0.000 0.894 13 Q CB 1.925 30.659 28.738 -0.007 0.000 1.252 13 Q HN 0.985 nan 8.270 nan 0.000 0.448 14 A N 0.728 123.550 122.820 0.004 0.000 2.580 14 A HA 0.293 4.613 4.320 -0.000 0.000 0.244 14 A C 1.185 178.772 177.584 0.005 0.000 1.045 14 A CA 1.181 53.223 52.037 0.009 0.000 0.761 14 A CB -0.789 18.218 19.000 0.010 0.000 0.962 14 A HN 1.018 nan 8.150 nan 0.000 0.512 15 G N 1.587 110.392 108.800 0.008 0.000 2.234 15 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.235 15 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.235 15 G C 1.041 175.939 174.900 -0.005 0.000 0.997 15 G CA 0.508 45.610 45.100 0.003 0.000 0.623 15 G HN 1.973 nan 8.290 nan 0.000 0.514 16 G N -0.162 108.631 108.800 -0.011 0.000 2.563 16 G HA2 0.706 4.666 3.960 -0.000 0.000 0.283 16 G HA3 0.706 4.666 3.960 -0.000 0.000 0.283 16 G C 0.247 175.122 174.900 -0.041 0.000 1.309 16 G CA 0.994 46.078 45.100 -0.027 0.000 1.022 16 G HN 1.811 nan 8.290 nan 0.000 0.501 17 S N -1.548 114.113 115.700 -0.066 0.000 2.556 17 S HA 0.755 5.225 4.470 -0.000 0.000 0.271 17 S C -1.077 173.443 174.600 -0.132 0.000 1.135 17 S CA -0.831 57.308 58.200 -0.102 0.000 0.858 17 S CB 1.706 64.852 63.200 -0.091 0.000 1.114 17 S HN 0.565 nan 8.310 nan 0.000 0.468 18 L N 1.056 122.160 121.223 -0.198 0.000 2.359 18 L HA 0.679 5.019 4.340 -0.000 0.000 0.256 18 L C -0.405 176.310 176.870 -0.259 0.000 1.026 18 L CA -0.898 53.813 54.840 -0.214 0.000 0.828 18 L CB 2.507 44.416 42.059 -0.250 0.000 1.406 18 L HN 0.819 nan 8.230 nan 0.000 0.413 19 R N 1.688 122.062 120.500 -0.211 0.000 2.409 19 R HA 0.588 4.928 4.340 -0.000 0.000 0.313 19 R C -1.563 174.628 176.300 -0.182 0.000 0.953 19 R CA -0.546 55.438 56.100 -0.195 0.000 0.849 19 R CB 1.083 31.313 30.300 -0.118 0.000 1.171 19 R HN 0.543 nan 8.270 nan 0.000 0.458 20 L N 2.926 123.964 121.223 -0.308 0.000 2.326 20 L HA 0.397 4.737 4.340 -0.000 0.000 0.278 20 L C -0.039 176.814 176.870 -0.027 0.000 1.092 20 L CA -0.382 54.260 54.840 -0.331 0.000 0.810 20 L CB 1.802 43.320 42.059 -0.902 0.000 1.153 20 L HN 0.626 nan 8.230 nan 0.000 0.439 21 S N 1.225 117.017 115.700 0.153 0.000 2.578 21 S HA 0.553 5.023 4.470 -0.000 0.000 0.301 21 S C -0.990 173.809 174.600 0.332 0.000 1.091 21 S CA -0.571 57.763 58.200 0.224 0.000 1.032 21 S CB 2.073 65.368 63.200 0.157 0.000 1.064 21 S HN 0.712 nan 8.310 nan 0.000 0.508 22 c N 2.671 121.361 118.600 0.150 0.000 2.607 22 c HA 0.787 5.356 4.570 -0.000 0.000 0.350 22 c C -0.493 173.540 174.090 -0.095 0.000 1.101 22 c CA -0.386 55.953 56.329 0.017 0.000 1.282 22 c CB -0.505 41.880 42.510 -0.209 0.000 1.825 22 c HN 0.967 nan 8.230 nan 0.000 0.460 23 A N 4.617 127.397 122.820 -0.067 0.000 2.258 23 A HA 0.833 5.153 4.320 -0.000 0.000 0.316 23 A C 0.111 177.646 177.584 -0.081 0.000 1.279 23 A CA 0.088 52.079 52.037 -0.076 0.000 0.876 23 A CB 0.723 19.697 19.000 -0.042 0.000 1.170 23 A HN 1.782 nan 8.150 nan 0.000 0.520 24 A N 2.498 125.261 122.820 -0.094 0.000 2.306 24 A HA 0.825 5.145 4.320 -0.000 0.000 0.314 24 A C 0.464 177.994 177.584 -0.091 0.000 1.164 24 A CA 0.188 52.163 52.037 -0.103 0.000 0.822 24 A CB 0.530 19.460 19.000 -0.116 0.000 1.130 24 A HN 1.882 nan 8.150 nan 0.000 0.496 25 S N 0.400 116.036 115.700 -0.107 0.000 2.685 25 S HA 0.944 5.414 4.470 -0.000 0.000 0.282 25 S C 0.333 174.849 174.600 -0.140 0.000 1.159 25 S CA 0.125 58.266 58.200 -0.097 0.000 0.833 25 S CB 1.086 64.242 63.200 -0.074 0.000 1.151 25 S HN 2.713 nan 8.310 nan 0.000 0.485 26 G N 0.969 109.699 108.800 -0.116 0.000 2.513 26 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.227 26 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.227 26 G C -0.076 174.741 174.900 -0.139 0.000 1.176 26 G CA -0.199 44.814 45.100 -0.145 0.000 0.967 26 G HN 1.559 nan 8.290 nan 0.000 0.587 27 S N 1.947 117.491 115.700 -0.260 0.000 4.120 27 S HA 0.308 4.778 4.470 -0.000 0.000 0.196 27 S C 1.984 176.265 174.600 -0.531 0.000 1.447 27 S CA -0.343 57.602 58.200 -0.425 0.000 0.939 27 S CB -0.089 62.684 63.200 -0.712 0.000 1.496 27 S HN 0.501 nan 8.310 nan 0.000 0.460 28 I N 1.845 122.284 120.570 -0.219 0.000 2.315 28 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 28 I C 2.027 178.065 176.117 -0.132 0.000 1.125 28 I CA 1.329 62.544 61.300 -0.143 0.000 1.392 28 I CB -1.480 36.504 38.000 -0.027 0.000 1.065 28 I HN 0.645 nan 8.210 nan 0.000 0.424 29 F N 1.798 121.717 119.950 -0.052 0.000 2.216 29 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 29 F C 2.506 178.268 175.800 -0.065 0.000 1.085 29 F CA 1.143 59.120 58.000 -0.040 0.000 1.326 29 F CB -1.579 37.413 39.000 -0.013 0.000 1.027 29 F HN 0.095 nan 8.300 nan 0.000 0.497 30 S N 0.736 115.929 115.700 -0.845 0.000 2.489 30 S HA 0.071 4.540 4.470 -0.000 0.000 0.228 30 S C 0.811 175.239 174.600 -0.287 0.000 0.995 30 S CA -0.056 57.791 58.200 -0.588 0.000 0.934 30 S CB -1.196 61.499 63.200 -0.842 0.000 0.771 30 S HN 0.382 nan 8.310 nan 0.000 0.522 31 I N 3.891 124.319 120.570 -0.238 0.000 2.587 31 I HA 0.033 4.203 4.170 -0.000 0.000 0.284 31 I C 0.717 176.786 176.117 -0.079 0.000 1.134 31 I CA -0.235 60.984 61.300 -0.135 0.000 1.410 31 I CB 0.299 38.230 38.000 -0.116 0.000 1.392 31 I HN 0.391 nan 8.210 nan 0.000 0.545 32 N N 3.525 122.188 118.700 -0.060 0.000 2.187 32 N HA 0.094 4.833 4.740 -0.000 0.000 0.212 32 N C -0.192 175.299 175.510 -0.032 0.000 1.152 32 N CA -0.337 52.692 53.050 -0.035 0.000 0.872 32 N CB 0.892 39.364 38.487 -0.025 0.000 1.025 32 N HN 0.513 nan 8.380 nan 0.000 0.514 33 S N -0.527 115.148 115.700 -0.041 0.000 2.608 33 S HA 0.532 5.001 4.470 -0.000 0.000 0.285 33 S C -2.050 172.516 174.600 -0.055 0.000 1.108 33 S CA -0.880 57.295 58.200 -0.041 0.000 0.858 33 S CB 0.477 63.655 63.200 -0.037 0.000 1.077 33 S HN 0.098 nan 8.310 nan 0.000 0.450 34 M N 2.907 122.468 119.600 -0.065 0.000 2.446 34 M HA 0.495 4.975 4.480 -0.000 0.000 0.294 34 M C -1.946 174.288 176.300 -0.111 0.000 1.158 34 M CA -0.368 54.870 55.300 -0.104 0.000 0.899 34 M CB 2.176 34.696 32.600 -0.134 0.000 1.687 34 M HN 0.885 nan 8.290 nan 0.000 0.455 35 D N -0.004 120.306 120.400 -0.150 0.000 2.596 35 D HA 0.560 5.200 4.640 -0.000 0.000 0.234 35 D C -1.903 174.298 176.300 -0.165 0.000 1.181 35 D CA -0.572 53.371 54.000 -0.094 0.000 0.856 35 D CB 1.021 41.808 40.800 -0.022 0.000 1.498 35 D HN 0.401 nan 8.370 nan 0.000 0.446 36 W N 1.032 122.387 121.300 0.091 0.000 2.349 36 W HA 0.395 5.055 4.660 -0.000 0.000 0.309 36 W C -0.619 175.981 176.519 0.134 0.000 1.083 36 W CA -0.255 57.183 57.345 0.154 0.000 1.224 36 W CB 1.356 30.949 29.460 0.221 0.000 1.256 36 W HN 0.420 nan 8.180 nan 0.000 0.461 37 D N 1.572 122.165 120.400 0.322 0.000 2.414 37 D HA 0.724 5.364 4.640 -0.000 0.000 0.241 37 D C -0.495 175.892 176.300 0.145 0.000 1.008 37 D CA -1.194 52.917 54.000 0.184 0.000 1.001 37 D CB 1.223 42.056 40.800 0.056 0.000 1.277 37 D HN 0.450 nan 8.370 nan 0.000 0.538 38 R N -0.882 119.592 120.500 -0.043 0.000 2.808 38 R HA 0.676 5.015 4.340 -0.000 0.000 0.272 38 R C -1.327 174.917 176.300 -0.093 0.000 0.995 38 R CA -1.076 54.854 56.100 -0.285 0.000 0.917 38 R CB 1.628 31.401 30.300 -0.878 0.000 1.217 38 R HN 0.574 nan 8.270 nan 0.000 0.471 39 Q N 1.576 121.338 119.800 -0.064 0.000 2.280 39 Q HA 0.521 4.861 4.340 -0.000 0.000 0.259 39 Q C -1.996 174.010 176.000 0.010 0.000 0.964 39 Q CA -0.566 55.257 55.803 0.033 0.000 0.844 39 Q CB 2.433 31.284 28.738 0.188 0.000 1.334 39 Q HN 0.865 nan 8.270 nan 0.000 0.423 40 A N 4.496 127.317 122.820 0.001 0.000 2.312 40 A HA 0.804 5.124 4.320 -0.000 0.000 0.328 40 A C -2.528 175.070 177.584 0.024 0.000 1.158 40 A CA -1.621 50.423 52.037 0.013 0.000 0.821 40 A CB 0.603 19.608 19.000 0.008 0.000 1.170 40 A HN 0.577 nan 8.150 nan 0.000 0.490 41 P HA 0.264 nan 4.420 nan 0.000 0.262 41 P C 1.017 178.329 177.300 0.019 0.000 1.182 41 P CA 1.908 65.025 63.100 0.029 0.000 0.761 41 P CB 0.616 32.333 31.700 0.029 0.000 0.795 42 G N 1.696 110.506 108.800 0.016 0.000 2.199 42 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 42 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 42 G C 0.148 175.050 174.900 0.003 0.000 0.982 42 G CA 0.076 45.181 45.100 0.009 0.000 0.632 42 G HN 0.556 nan 8.290 nan 0.000 0.529 43 K N -0.076 120.326 120.400 0.003 0.000 2.306 43 K HA 0.568 4.888 4.320 -0.000 0.000 0.236 43 K C 0.177 176.771 176.600 -0.011 0.000 1.013 43 K CA -0.858 55.427 56.287 -0.005 0.000 0.857 43 K CB 1.116 33.613 32.500 -0.005 0.000 1.214 43 K HN 0.206 nan 8.250 nan 0.000 0.449 44 Q N 1.424 121.212 119.800 -0.019 0.000 2.293 44 Q HA 0.142 4.482 4.340 -0.000 0.000 0.251 44 Q C -0.300 175.678 176.000 -0.036 0.000 0.930 44 Q CA -0.237 55.547 55.803 -0.031 0.000 0.893 44 Q CB 1.299 30.015 28.738 -0.036 0.000 1.215 44 Q HN 0.323 nan 8.270 nan 0.000 0.425 45 R N 2.308 122.776 120.500 -0.053 0.000 2.489 45 R HA -0.006 4.334 4.340 -0.000 0.000 0.287 45 R C -0.451 175.810 176.300 -0.065 0.000 1.053 45 R CA 0.313 56.377 56.100 -0.060 0.000 1.036 45 R CB 0.444 30.670 30.300 -0.122 0.000 0.966 45 R HN 0.682 nan 8.270 nan 0.000 0.432 46 E N 4.301 124.473 120.200 -0.046 0.000 2.317 46 E HA 0.209 4.559 4.350 -0.000 0.000 0.270 46 E C -1.345 175.248 176.600 -0.012 0.000 0.885 46 E CA -1.097 55.281 56.400 -0.036 0.000 0.760 46 E CB 1.403 31.085 29.700 -0.029 0.000 1.227 46 E HN 0.335 nan 8.360 nan 0.000 0.434 47 L N 3.380 124.600 121.223 -0.006 0.000 2.410 47 L HA 0.077 4.417 4.340 -0.000 0.000 0.273 47 L C 0.136 177.048 176.870 0.069 0.000 1.152 47 L CA 0.410 55.266 54.840 0.028 0.000 0.855 47 L CB 1.383 43.444 42.059 0.003 0.000 1.129 47 L HN 0.734 nan 8.230 nan 0.000 0.463 48 V N 4.161 124.162 119.914 0.146 0.000 2.627 48 V HA 0.531 4.651 4.120 -0.000 0.000 0.239 48 V C 0.581 176.808 176.094 0.222 0.000 1.077 48 V CA 0.770 63.199 62.300 0.215 0.000 1.103 48 V CB -0.224 31.828 31.823 0.381 0.000 0.802 48 V HN 0.904 nan 8.190 nan 0.000 0.482 49 A N -0.722 122.230 122.820 0.221 0.000 2.566 49 A HA 0.698 5.018 4.320 -0.000 0.000 0.297 49 A C -0.686 176.927 177.584 0.047 0.000 1.059 49 A CA -0.279 51.805 52.037 0.078 0.000 0.691 49 A CB 1.594 20.686 19.000 0.154 0.000 1.282 49 A HN 0.132 nan 8.150 nan 0.000 0.401 50 T N 1.561 116.056 114.554 -0.098 0.000 2.876 50 T HA 0.680 5.029 4.350 -0.000 0.000 0.289 50 T C -0.765 173.883 174.700 -0.088 0.000 1.014 50 T CA -0.223 61.840 62.100 -0.062 0.000 0.986 50 T CB 1.439 70.271 68.868 -0.061 0.000 1.021 50 T HN 0.731 nan 8.240 nan 0.000 0.458 51 I N 3.057 123.604 120.570 -0.038 0.000 2.447 51 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 51 I C 0.437 176.542 176.117 -0.021 0.000 1.023 51 I CA -0.438 60.848 61.300 -0.023 0.000 1.083 51 I CB 1.530 39.541 38.000 0.019 0.000 1.245 51 I HN 0.826 nan 8.210 nan 0.000 0.434 52 T N 1.955 116.500 114.554 -0.016 0.000 2.816 52 T HA 0.183 4.533 4.350 -0.000 0.000 0.282 52 T C 1.326 176.024 174.700 -0.004 0.000 0.993 52 T CA 0.023 62.115 62.100 -0.013 0.000 0.994 52 T CB 1.375 70.238 68.868 -0.009 0.000 1.025 52 T HN 0.684 nan 8.240 nan 0.000 0.529 53 S N -0.158 115.539 115.700 -0.004 0.000 2.447 53 S HA 0.043 4.512 4.470 -0.000 0.000 0.233 53 S C 2.138 176.746 174.600 0.013 0.000 1.006 53 S CA 0.579 58.781 58.200 0.003 0.000 0.957 53 S CB -1.039 62.163 63.200 0.003 0.000 0.773 53 S HN 1.034 nan 8.310 nan 0.000 0.507 54 G N 0.620 109.428 108.800 0.014 0.000 2.623 54 G HA2 0.403 4.362 3.960 -0.000 0.000 0.214 54 G HA3 0.403 4.362 3.960 -0.000 0.000 0.214 54 G C 1.071 175.985 174.900 0.023 0.000 1.138 54 G CA 0.167 45.278 45.100 0.019 0.000 0.794 54 G HN 1.343 nan 8.290 nan 0.000 0.535 55 G N -0.858 107.955 108.800 0.022 0.000 2.184 55 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.206 55 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.206 55 G C 0.437 175.355 174.900 0.031 0.000 0.995 55 G CA 0.146 45.265 45.100 0.031 0.000 0.651 55 G HN 0.634 nan 8.290 nan 0.000 0.511 56 S N 1.326 117.038 115.700 0.020 0.000 2.558 56 S HA 0.493 4.962 4.470 -0.000 0.000 0.288 56 S C 0.687 175.285 174.600 -0.003 0.000 1.318 56 S CA 0.810 59.020 58.200 0.016 0.000 1.056 56 S CB 1.169 64.374 63.200 0.008 0.000 0.853 56 S HN 1.301 nan 8.310 nan 0.000 0.505 57 T N 0.409 114.961 114.554 -0.005 0.000 2.856 57 T HA 0.625 4.975 4.350 -0.000 0.000 0.283 57 T C -0.730 173.878 174.700 -0.154 0.000 1.008 57 T CA -1.007 61.035 62.100 -0.096 0.000 0.997 57 T CB 1.179 70.032 68.868 -0.024 0.000 0.992 57 T HN 0.520 nan 8.240 nan 0.000 0.454 58 N N 0.926 119.430 118.700 -0.326 0.000 2.296 58 N HA 0.559 5.298 4.740 -0.000 0.000 0.294 58 N C -2.064 173.184 175.510 -0.437 0.000 1.033 58 N CA -0.690 52.220 53.050 -0.233 0.000 0.839 58 N CB 1.345 39.767 38.487 -0.109 0.000 1.395 58 N HN 0.675 nan 8.380 nan 0.000 0.479 59 Y N 1.206 121.539 120.300 0.055 0.000 2.391 59 Y HA 0.619 5.169 4.550 -0.000 0.000 0.341 59 Y C 0.311 176.225 175.900 0.024 0.000 0.965 59 Y CA -1.110 57.022 58.100 0.054 0.000 1.067 59 Y CB 1.877 40.367 38.460 0.049 0.000 1.199 59 Y HN 0.567 nan 8.280 nan 0.000 0.450 60 A N 1.538 124.455 122.820 0.161 0.000 2.462 60 A HA 0.045 4.364 4.320 -0.000 0.000 0.243 60 A C 1.232 178.843 177.584 0.044 0.000 1.076 60 A CA 0.219 52.300 52.037 0.074 0.000 0.773 60 A CB 0.103 19.129 19.000 0.044 0.000 1.010 60 A HN 0.986 nan 8.150 nan 0.000 0.493 61 D N 1.414 121.823 120.400 0.017 0.000 2.149 61 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 61 D C 1.996 178.270 176.300 -0.043 0.000 1.001 61 D CA 2.514 56.511 54.000 -0.005 0.000 0.849 61 D CB 0.018 40.813 40.800 -0.009 0.000 0.939 61 D HN 0.602 nan 8.370 nan 0.000 0.449 62 S N -0.974 114.687 115.700 -0.064 0.000 2.603 62 S HA -0.057 4.412 4.470 -0.000 0.000 0.229 62 S C 1.646 176.122 174.600 -0.207 0.000 0.972 62 S CA 0.827 58.964 58.200 -0.106 0.000 0.935 62 S CB 0.084 63.230 63.200 -0.090 0.000 0.769 62 S HN 0.354 nan 8.310 nan 0.000 0.536 63 V N -1.964 117.804 119.914 -0.243 0.000 3.382 63 V HA 0.370 4.490 4.120 -0.000 0.000 0.296 63 V C 0.295 176.235 176.094 -0.257 0.000 1.529 63 V CA -0.549 61.473 62.300 -0.465 0.000 1.048 63 V CB -0.694 30.610 31.823 -0.867 0.000 0.878 63 V HN 0.482 nan 8.190 nan 0.000 0.442 64 K N 1.354 121.669 120.400 -0.141 0.000 2.448 64 K HA 0.508 4.828 4.320 -0.000 0.000 0.278 64 K C 1.141 177.641 176.600 -0.167 0.000 1.009 64 K CA 0.828 57.011 56.287 -0.174 0.000 0.995 64 K CB 0.673 33.127 32.500 -0.077 0.000 0.917 64 K HN 0.884 nan 8.250 nan 0.000 0.481 65 G N 3.281 111.953 108.800 -0.213 0.000 2.336 65 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.233 65 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.233 65 G C 1.151 176.008 174.900 -0.072 0.000 1.053 65 G CA 0.311 45.334 45.100 -0.127 0.000 0.625 65 G HN 0.683 nan 8.290 nan 0.000 0.511 66 R N -0.920 119.560 120.500 -0.033 0.000 2.128 66 R HA 0.360 4.700 4.340 -0.000 0.000 0.211 66 R C 0.301 176.788 176.300 0.311 0.000 1.067 66 R CA 0.580 56.745 56.100 0.108 0.000 1.010 66 R CB 0.157 30.524 30.300 0.112 0.000 0.922 66 R HN 0.293 nan 8.270 nan 0.000 0.457 67 F N 0.838 120.730 119.950 -0.096 0.000 2.450 67 F HA 0.384 4.911 4.527 -0.000 0.000 0.332 67 F C 0.122 175.883 175.800 -0.065 0.000 1.093 67 F CA -1.038 56.937 58.000 -0.042 0.000 1.003 67 F CB 1.996 41.031 39.000 0.057 0.000 1.151 67 F HN -0.276 nan 8.300 nan 0.000 0.474 68 T N 4.338 119.008 114.554 0.193 0.000 2.881 68 T HA 0.504 4.854 4.350 -0.000 0.000 0.290 68 T C -0.598 174.299 174.700 0.328 0.000 1.000 68 T CA -0.440 61.809 62.100 0.248 0.000 0.978 68 T CB 1.817 70.748 68.868 0.105 0.000 0.997 68 T HN 0.472 nan 8.240 nan 0.000 0.443 69 I N 3.325 124.185 120.570 0.484 0.000 2.428 69 I HA 0.669 4.839 4.170 -0.000 0.000 0.296 69 I C 0.058 176.337 176.117 0.270 0.000 0.985 69 I CA 0.143 61.640 61.300 0.328 0.000 1.260 69 I CB 0.853 39.002 38.000 0.248 0.000 1.389 69 I HN 0.873 nan 8.210 nan 0.000 0.484 70 S N 6.952 122.816 115.700 0.273 0.000 2.656 70 S HA 0.661 5.131 4.470 -0.000 0.000 0.273 70 S C -0.933 173.834 174.600 0.278 0.000 1.168 70 S CA -0.988 57.361 58.200 0.247 0.000 0.817 70 S CB 2.071 65.406 63.200 0.225 0.000 1.146 70 S HN 0.797 nan 8.310 nan 0.000 0.475 71 R N -0.040 120.607 120.500 0.245 0.000 2.698 71 R HA 0.584 4.924 4.340 -0.000 0.000 0.275 71 R C -2.444 173.977 176.300 0.202 0.000 1.001 71 R CA -0.365 55.840 56.100 0.174 0.000 0.896 71 R CB 1.869 32.230 30.300 0.103 0.000 1.218 71 R HN 0.776 nan 8.270 nan 0.000 0.462 72 D N 2.415 122.911 120.400 0.160 0.000 2.336 72 D HA 0.199 4.839 4.640 -0.000 0.000 0.248 72 D C -0.445 175.900 176.300 0.075 0.000 1.326 72 D CA -0.386 53.706 54.000 0.153 0.000 0.973 72 D CB 1.186 42.149 40.800 0.273 0.000 1.255 72 D HN 0.526 nan 8.370 nan 0.000 0.558 73 N N 1.728 120.463 118.700 0.057 0.000 2.331 73 N HA -0.062 4.678 4.740 -0.000 0.000 0.180 73 N C 1.699 177.229 175.510 0.032 0.000 1.019 73 N CA 0.909 53.980 53.050 0.034 0.000 0.881 73 N CB 0.053 38.560 38.487 0.034 0.000 0.972 73 N HN 0.517 nan 8.380 nan 0.000 0.435 74 A N 1.037 123.882 122.820 0.042 0.000 2.024 74 A HA -0.121 4.198 4.320 -0.000 0.000 0.220 74 A C 1.843 179.448 177.584 0.036 0.000 1.164 74 A CA 1.387 53.447 52.037 0.038 0.000 0.643 74 A CB -0.149 18.876 19.000 0.042 0.000 0.806 74 A HN 0.259 nan 8.150 nan 0.000 0.451 75 K N -1.190 119.234 120.400 0.041 0.000 2.358 75 K HA 0.117 4.436 4.320 -0.000 0.000 0.200 75 K C -0.223 176.376 176.600 -0.002 0.000 1.030 75 K CA -0.000 56.306 56.287 0.031 0.000 1.097 75 K CB 0.352 32.889 32.500 0.062 0.000 0.862 75 K HN 0.365 nan 8.250 nan 0.000 0.534 76 N N 2.242 120.937 118.700 -0.008 0.000 2.721 76 N HA -0.147 4.592 4.740 -0.000 0.000 0.249 76 N C -0.608 174.858 175.510 -0.073 0.000 1.072 76 N CA 1.816 54.845 53.050 -0.034 0.000 0.710 76 N CB -1.251 37.217 38.487 -0.031 0.000 0.993 76 N HN 0.512 nan 8.380 nan 0.000 0.547 77 T N -3.487 111.005 114.554 -0.104 0.000 2.907 77 T HA 0.724 5.074 4.350 -0.000 0.000 0.292 77 T C 0.014 174.531 174.700 -0.306 0.000 1.043 77 T CA -0.552 61.418 62.100 -0.216 0.000 1.003 77 T CB 2.913 71.610 68.868 -0.284 0.000 1.084 77 T HN 0.185 nan 8.240 nan 0.000 0.483 78 V N 0.553 120.279 119.914 -0.314 0.000 2.769 78 V HA 0.845 4.964 4.120 -0.000 0.000 0.312 78 V C -1.767 174.245 176.094 -0.136 0.000 1.061 78 V CA -1.254 60.934 62.300 -0.186 0.000 0.931 78 V CB 1.156 32.971 31.823 -0.014 0.000 1.010 78 V HN 0.952 nan 8.190 nan 0.000 0.433 79 Y N 3.241 123.712 120.300 0.285 0.000 2.446 79 Y HA 0.789 5.338 4.550 -0.000 0.000 0.345 79 Y C -0.402 175.597 175.900 0.166 0.000 0.984 79 Y CA -1.025 57.205 58.100 0.217 0.000 1.058 79 Y CB 2.167 40.679 38.460 0.087 0.000 1.220 79 Y HN 0.706 nan 8.280 nan 0.000 0.455 80 L N 3.329 124.553 121.223 0.002 0.000 2.353 80 L HA 0.454 4.794 4.340 -0.000 0.000 0.270 80 L C -0.783 175.893 176.870 -0.324 0.000 1.003 80 L CA -0.742 53.925 54.840 -0.288 0.000 0.862 80 L CB 1.065 42.543 42.059 -0.968 0.000 1.221 80 L HN 0.632 nan 8.230 nan 0.000 0.430 81 Q N 4.813 124.509 119.800 -0.174 0.000 2.307 81 Q HA 0.386 4.726 4.340 -0.000 0.000 0.261 81 Q C -1.106 174.682 176.000 -0.353 0.000 1.051 81 Q CA 0.639 56.313 55.803 -0.215 0.000 0.911 81 Q CB 0.661 29.335 28.738 -0.106 0.000 1.227 81 Q HN 0.626 nan 8.270 nan 0.000 0.418 82 M N 4.486 123.778 119.600 -0.514 0.000 2.047 82 M HA 0.399 4.879 4.480 -0.000 0.000 0.342 82 M C -0.717 175.405 176.300 -0.296 0.000 1.058 82 M CA -0.582 54.268 55.300 -0.749 0.000 0.991 82 M CB 0.950 32.919 32.600 -1.053 0.000 1.474 82 M HN 0.505 nan 8.290 nan 0.000 0.419 83 N N 0.579 119.233 118.700 -0.077 0.000 2.483 83 N HA 0.391 5.131 4.740 -0.000 0.000 0.285 83 N C -0.108 175.451 175.510 0.081 0.000 1.210 83 N CA -0.385 52.664 53.050 -0.003 0.000 0.931 83 N CB 1.606 40.094 38.487 0.001 0.000 1.220 83 N HN 0.609 nan 8.380 nan 0.000 0.542 84 S N -0.360 115.364 115.700 0.041 0.000 3.559 84 S HA -0.187 4.282 4.470 -0.000 0.000 0.369 84 S C 0.257 174.905 174.600 0.080 0.000 0.987 84 S CA 0.156 58.384 58.200 0.048 0.000 1.187 84 S CB -1.666 61.559 63.200 0.042 0.000 0.914 84 S HN 0.385 nan 8.310 nan 0.000 0.480 85 L N 0.718 121.983 121.223 0.071 0.000 2.514 85 L HA 0.141 4.481 4.340 -0.000 0.000 0.280 85 L C 0.857 177.769 176.870 0.070 0.000 1.223 85 L CA 0.778 55.676 54.840 0.096 0.000 0.864 85 L CB 0.316 42.398 42.059 0.037 0.000 1.118 85 L HN 0.273 nan 8.230 nan 0.000 0.494 86 K N 3.289 123.740 120.400 0.086 0.000 2.340 86 K HA 0.359 4.679 4.320 -0.000 0.000 0.244 86 K C -1.930 174.705 176.600 0.060 0.000 0.973 86 K CA -1.711 54.609 56.287 0.056 0.000 0.828 86 K CB 1.596 34.121 32.500 0.041 0.000 1.226 86 K HN 0.125 nan 8.250 nan 0.000 0.437 87 P HA -0.163 nan 4.420 nan 0.000 0.219 87 P C 0.286 177.618 177.300 0.053 0.000 1.146 87 P CA 1.258 64.384 63.100 0.043 0.000 0.808 87 P CB 0.297 32.014 31.700 0.028 0.000 0.779 88 E N -0.461 119.768 120.200 0.048 0.000 2.209 88 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 88 E C 1.370 178.018 176.600 0.081 0.000 0.993 88 E CA 1.059 57.486 56.400 0.045 0.000 0.819 88 E CB -0.930 28.784 29.700 0.023 0.000 0.745 88 E HN 0.350 nan 8.360 nan 0.000 0.477 89 D N -0.080 120.399 120.400 0.131 0.000 2.347 89 D HA -0.027 4.613 4.640 -0.000 0.000 0.215 89 D C -0.013 176.460 176.300 0.287 0.000 0.976 89 D CA 0.440 54.593 54.000 0.254 0.000 0.884 89 D CB -0.212 40.789 40.800 0.334 0.000 0.915 89 D HN 0.050 nan 8.370 nan 0.000 0.526 90 T N 1.503 116.158 114.554 0.170 0.000 2.871 90 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 90 T C 0.300 175.079 174.700 0.131 0.000 0.998 90 T CA 0.192 62.380 62.100 0.147 0.000 1.162 90 T CB 0.670 69.587 68.868 0.082 0.000 0.947 90 T HN 0.217 nan 8.240 nan 0.000 0.536 91 A N 2.986 125.903 122.820 0.162 0.000 2.481 91 A HA 0.505 4.825 4.320 -0.000 0.000 0.295 91 A C -0.976 176.648 177.584 0.067 0.000 0.986 91 A CA -0.865 51.194 52.037 0.036 0.000 0.617 91 A CB 0.501 19.414 19.000 -0.145 0.000 1.364 91 A HN 0.573 nan 8.150 nan 0.000 0.452 92 V N 1.168 121.051 119.914 -0.051 0.000 2.530 92 V HA 0.389 4.509 4.120 -0.000 0.000 0.282 92 V C -0.981 174.960 176.094 -0.255 0.000 1.048 92 V CA 0.307 62.529 62.300 -0.130 0.000 0.997 92 V CB 0.603 32.259 31.823 -0.279 0.000 0.987 92 V HN 0.644 nan 8.190 nan 0.000 0.477 93 Y N 4.828 125.016 120.300 -0.186 0.000 2.342 93 Y HA 0.523 5.073 4.550 -0.000 0.000 0.338 93 Y C -0.223 175.724 175.900 0.078 0.000 0.965 93 Y CA -0.690 57.425 58.100 0.024 0.000 1.159 93 Y CB 0.910 39.417 38.460 0.079 0.000 1.157 93 Y HN 0.528 nan 8.280 nan 0.000 0.486 94 Y N 1.704 122.224 120.300 0.367 0.000 2.334 94 Y HA 0.441 4.990 4.550 -0.000 0.000 0.328 94 Y C 0.222 176.232 175.900 0.183 0.000 1.130 94 Y CA -0.946 57.319 58.100 0.275 0.000 1.163 94 Y CB 1.224 39.782 38.460 0.162 0.000 1.207 94 Y HN 0.593 nan 8.280 nan 0.000 0.471 95 c N 4.235 122.867 118.600 0.054 0.000 2.295 95 c HA 0.657 5.227 4.570 -0.000 0.000 0.331 95 c C -0.431 173.574 174.090 -0.142 0.000 1.280 95 c CA -0.488 55.536 56.329 -0.509 0.000 1.746 95 c CB -0.846 41.012 42.510 -1.087 0.000 2.328 95 c HN 0.998 nan 8.230 nan 0.000 0.521 96 N N 3.454 122.066 118.700 -0.146 0.000 2.225 96 N HA 0.734 5.474 4.740 -0.000 0.000 0.298 96 N C -1.056 174.433 175.510 -0.035 0.000 1.076 96 N CA -0.225 52.840 53.050 0.026 0.000 0.792 96 N CB 2.022 40.516 38.487 0.012 0.000 1.498 96 N HN 0.974 nan 8.380 nan 0.000 0.474 97 A N 2.580 125.425 122.820 0.042 0.000 2.304 97 A HA 0.429 4.749 4.320 -0.000 0.000 0.314 97 A C -0.827 176.788 177.584 0.051 0.000 1.187 97 A CA -0.724 51.317 52.037 0.006 0.000 0.810 97 A CB 0.380 19.367 19.000 -0.021 0.000 1.183 97 A HN 0.816 nan 8.150 nan 0.000 0.487 98 N N 1.781 120.482 118.700 0.001 0.000 2.411 98 N HA 0.407 5.147 4.740 -0.000 0.000 0.259 98 N C -0.335 175.165 175.510 -0.017 0.000 1.103 98 N CA 0.017 53.064 53.050 -0.005 0.000 0.954 98 N CB 0.912 39.381 38.487 -0.029 0.000 1.085 98 N HN 0.657 nan 8.380 nan 0.000 0.485 99 V N 0.909 120.822 119.914 -0.002 0.000 2.769 99 V HA 0.567 4.687 4.120 -0.000 0.000 0.312 99 V C 0.109 176.158 176.094 -0.075 0.000 1.058 99 V CA -1.126 61.142 62.300 -0.054 0.000 0.952 99 V CB 1.506 33.301 31.823 -0.046 0.000 1.019 99 V HN 0.545 nan 8.190 nan 0.000 0.445 100 K N 2.099 122.430 120.400 -0.115 0.000 2.249 100 K HA 0.511 4.831 4.320 -0.000 0.000 0.280 100 K C 0.331 176.825 176.600 -0.176 0.000 1.033 100 K CA -0.008 56.218 56.287 -0.102 0.000 0.946 100 K CB 1.107 33.568 32.500 -0.065 0.000 1.005 100 K HN 1.144 nan 8.250 nan 0.000 0.469 101 T N -0.438 114.041 114.554 -0.126 0.000 2.897 101 T HA 0.202 4.552 4.350 -0.000 0.000 0.278 101 T C 1.001 175.653 174.700 -0.079 0.000 0.981 101 T CA -0.593 61.402 62.100 -0.175 0.000 0.973 101 T CB 0.515 69.347 68.868 -0.060 0.000 1.092 101 T HN 0.794 nan 8.240 nan 0.000 0.543 102 W N 0.041 121.378 121.300 0.062 0.000 2.425 102 W HA 0.139 4.799 4.660 -0.000 0.000 0.277 102 W C 2.617 179.162 176.519 0.043 0.000 1.231 102 W CA 0.096 57.478 57.345 0.062 0.000 1.248 102 W CB -0.220 29.276 29.460 0.060 0.000 1.117 102 W HN 0.863 nan 8.180 nan 0.000 0.568 103 A N -0.105 122.858 122.820 0.239 0.000 2.167 103 A HA 0.329 4.649 4.320 -0.000 0.000 0.214 103 A C 1.901 179.546 177.584 0.102 0.000 1.151 103 A CA 1.296 53.421 52.037 0.146 0.000 0.735 103 A CB -0.817 18.246 19.000 0.104 0.000 0.802 103 A HN 0.553 nan 8.150 nan 0.000 0.467 104 G N -2.258 106.597 108.800 0.091 0.000 2.176 104 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.232 104 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.232 104 G C 0.248 175.166 174.900 0.030 0.000 0.986 104 G CA 0.308 45.444 45.100 0.061 0.000 0.643 104 G HN 0.374 nan 8.290 nan 0.000 0.522 105 M N 0.879 120.492 119.600 0.021 0.000 2.369 105 M HA 0.602 5.082 4.480 -0.000 0.000 0.291 105 M C 1.070 177.361 176.300 -0.016 0.000 1.178 105 M CA 0.252 55.553 55.300 0.001 0.000 0.996 105 M CB 1.183 33.783 32.600 0.000 0.000 1.472 105 M HN 0.401 nan 8.290 nan 0.000 0.496 106 T N -0.884 113.654 114.554 -0.026 0.000 2.927 106 T HA 0.867 5.217 4.350 -0.000 0.000 0.286 106 T C -0.868 173.801 174.700 -0.052 0.000 1.040 106 T CA -0.932 61.144 62.100 -0.039 0.000 1.010 106 T CB 2.301 71.148 68.868 -0.035 0.000 1.177 106 T HN 0.754 nan 8.240 nan 0.000 0.546 107 R N 0.186 120.649 120.500 -0.062 0.000 2.629 107 R HA 0.504 4.844 4.340 -0.000 0.000 0.266 107 R C -2.348 173.890 176.300 -0.104 0.000 1.051 107 R CA -0.377 55.656 56.100 -0.112 0.000 0.895 107 R CB 1.420 31.620 30.300 -0.166 0.000 1.246 107 R HN 0.693 nan 8.270 nan 0.000 0.459 108 D N 2.776 123.111 120.400 -0.107 0.000 2.193 108 D HA 0.310 4.950 4.640 -0.000 0.000 0.244 108 D C -0.891 175.406 176.300 -0.006 0.000 1.064 108 D CA 0.253 54.281 54.000 0.045 0.000 0.845 108 D CB 0.978 41.837 40.800 0.098 0.000 1.148 108 D HN 0.371 nan 8.370 nan 0.000 0.464 109 Y N 0.953 121.358 120.300 0.175 0.000 2.409 109 Y HA 0.555 5.105 4.550 -0.000 0.000 0.343 109 Y C -0.204 175.803 175.900 0.179 0.000 0.973 109 Y CA -1.108 57.008 58.100 0.026 0.000 1.064 109 Y CB 1.471 39.863 38.460 -0.113 0.000 1.207 109 Y HN 0.431 nan 8.280 nan 0.000 0.452 110 W N 0.706 122.036 121.300 0.051 0.000 3.075 110 W HA 0.872 5.532 4.660 -0.000 0.000 0.334 110 W C -0.578 175.964 176.519 0.038 0.000 1.243 110 W CA -1.742 55.606 57.345 0.004 0.000 1.170 110 W CB 0.621 30.055 29.460 -0.043 0.000 1.452 110 W HN 0.757 nan 8.180 nan 0.000 0.572 111 G N 0.029 108.970 108.800 0.235 0.000 2.543 111 G HA2 0.300 4.260 3.960 -0.000 0.000 0.290 111 G HA3 0.300 4.260 3.960 -0.000 0.000 0.290 111 G C -0.056 175.026 174.900 0.302 0.000 1.310 111 G CA -0.765 44.426 45.100 0.152 0.000 1.025 111 G HN 0.720 nan 8.290 nan 0.000 0.502 112 Q N -0.645 119.288 119.800 0.223 0.000 2.451 112 Q HA 0.289 4.629 4.340 -0.000 0.000 0.206 112 Q C 1.174 177.346 176.000 0.285 0.000 0.947 112 Q CA 0.504 56.474 55.803 0.278 0.000 0.937 112 Q CB 0.249 29.072 28.738 0.142 0.000 1.025 112 Q HN 1.000 nan 8.270 nan 0.000 0.511 113 G N 0.614 109.535 108.800 0.202 0.000 2.730 113 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 113 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 113 G C -0.728 174.168 174.900 -0.006 0.000 1.343 113 G CA -0.302 44.760 45.100 -0.064 0.000 0.826 113 G HN 0.070 nan 8.290 nan 0.000 0.582 114 T N -0.362 114.197 114.554 0.008 0.000 2.928 114 T HA 0.572 4.922 4.350 -0.000 0.000 0.296 114 T C -0.145 174.578 174.700 0.037 0.000 1.000 114 T CA -0.068 62.055 62.100 0.038 0.000 0.989 114 T CB 1.606 70.517 68.868 0.072 0.000 1.005 114 T HN 1.021 nan 8.240 nan 0.000 0.442 115 Q N 3.451 123.263 119.800 0.022 0.000 2.286 115 Q HA 0.580 4.920 4.340 -0.000 0.000 0.257 115 Q C -1.250 174.773 176.000 0.038 0.000 0.941 115 Q CA -0.231 55.598 55.803 0.043 0.000 0.912 115 Q CB 0.906 29.659 28.738 0.025 0.000 1.192 115 Q HN 0.525 nan 8.270 nan 0.000 0.410 116 V N 4.159 124.127 119.914 0.091 0.000 2.495 116 V HA 0.587 4.706 4.120 -0.000 0.000 0.298 116 V C -0.566 175.569 176.094 0.067 0.000 1.031 116 V CA -0.636 61.678 62.300 0.023 0.000 0.871 116 V CB 2.119 33.896 31.823 -0.076 0.000 0.988 116 V HN 0.909 nan 8.190 nan 0.000 0.432 117 T N 3.951 118.519 114.554 0.024 0.000 2.879 117 T HA 0.560 4.910 4.350 -0.000 0.000 0.290 117 T C -0.727 173.984 174.700 0.018 0.000 0.993 117 T CA -0.408 61.710 62.100 0.031 0.000 0.975 117 T CB 1.644 70.525 68.868 0.021 0.000 0.981 117 T HN 0.339 nan 8.240 nan 0.000 0.439 118 V N 3.663 123.596 119.914 0.031 0.000 2.349 118 V HA 0.460 4.580 4.120 -0.000 0.000 0.284 118 V C 0.479 176.585 176.094 0.021 0.000 1.014 118 V CA -0.983 61.331 62.300 0.023 0.000 0.826 118 V CB 1.210 33.056 31.823 0.038 0.000 1.009 118 V HN 1.049 nan 8.190 nan 0.000 0.431 119 S N 3.493 119.200 115.700 0.012 0.000 2.632 119 S HA 0.570 5.040 4.470 -0.000 0.000 0.267 119 S C 0.385 174.991 174.600 0.010 0.000 1.276 119 S CA -0.572 57.634 58.200 0.010 0.000 0.998 119 S CB 1.352 64.555 63.200 0.006 0.000 0.953 119 S HN 0.557 nan 8.310 nan 0.000 0.547 120 S N 0.000 115.705 115.700 0.009 0.000 2.498 120 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 120 S CA 0.000 58.204 58.200 0.007 0.000 1.107 120 S CB 0.000 63.204 63.200 0.007 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517