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 2j03_1_Q DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDYGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.279 176.300 -0.035 0.000 0.893 6 R CA 0.000 56.054 56.100 -0.076 0.000 0.921 6 R CB 0.000 30.275 30.300 -0.041 0.000 0.687 7 M N 0.010 119.589 119.600 -0.035 0.000 3.680 7 M HA 0.313 4.793 4.480 -0.000 0.000 0.366 7 M C -1.272 175.029 176.300 0.002 0.000 1.528 7 M CA -0.686 54.612 55.300 -0.003 0.000 0.916 7 M CB 0.903 33.506 32.600 0.004 0.000 2.272 7 M HN 0.158 nan 8.290 nan 0.000 0.517 8 K N 0.965 121.380 120.400 0.024 0.000 0.828 8 K HA -0.223 4.097 4.320 -0.000 0.000 0.748 8 K C -1.216 175.424 176.600 0.065 0.000 2.472 8 K CA 1.257 57.566 56.287 0.037 0.000 1.651 8 K CB -0.883 31.590 32.500 -0.046 0.000 2.739 8 K HN 0.583 nan 8.250 nan 0.000 0.233 9 Y N 1.394 121.704 120.300 0.017 0.000 2.436 9 Y HA 0.647 5.197 4.550 -0.000 0.000 0.343 9 Y C 0.251 176.165 175.900 0.024 0.000 1.008 9 Y CA -0.453 57.659 58.100 0.019 0.000 1.241 9 Y CB 0.887 39.355 38.460 0.013 0.000 1.153 9 Y HN 0.427 nan 8.280 nan 0.000 0.521 10 R N 3.290 123.800 120.500 0.016 0.000 2.739 10 R HA 0.603 4.942 4.340 -0.000 0.000 0.271 10 R C -1.555 174.757 176.300 0.019 0.000 1.010 10 R CA -1.450 54.625 56.100 -0.043 0.000 0.897 10 R CB 2.146 32.429 30.300 -0.027 0.000 1.236 10 R HN 0.764 nan 8.270 nan 0.000 0.466 11 K N 2.022 122.412 120.400 -0.016 0.000 1.855 11 K HA -0.054 4.266 4.320 -0.000 0.000 0.481 11 K C -1.542 175.045 176.600 -0.021 0.000 1.819 11 K CA -0.112 56.161 56.287 -0.024 0.000 0.907 11 K CB 0.082 32.582 32.500 0.000 0.000 1.730 11 K HN 0.756 nan 8.250 nan 0.000 0.362 12 Q N 1.319 121.092 119.800 -0.046 0.000 2.169 12 Q HA 0.369 4.709 4.340 -0.000 0.000 0.234 12 Q C -0.429 175.565 176.000 -0.009 0.000 0.980 12 Q CA -1.043 54.737 55.803 -0.038 0.000 0.941 12 Q CB 1.147 29.839 28.738 -0.077 0.000 1.199 12 Q HN 0.374 nan 8.270 nan 0.000 0.496 13 Q N 0.413 120.219 119.800 0.009 0.000 2.311 13 Q HA 0.022 4.362 4.340 -0.000 0.000 0.272 13 Q C 0.772 176.819 176.000 0.078 0.000 1.012 13 Q CA 0.249 56.078 55.803 0.044 0.000 0.891 13 Q CB 0.798 29.562 28.738 0.043 0.000 1.201 13 Q HN 0.624 nan 8.270 nan 0.000 0.391 14 R N 2.395 122.987 120.500 0.153 0.000 2.115 14 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 14 R C 0.679 177.169 176.300 0.317 0.000 1.133 14 R CA 1.357 57.650 56.100 0.322 0.000 0.935 14 R CB -0.631 29.857 30.300 0.314 0.000 0.853 14 R HN 1.035 nan 8.270 nan 0.000 0.433 15 G N 0.107 109.023 108.800 0.193 0.000 2.916 15 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.533 15 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.533 15 G C -0.738 174.290 174.900 0.213 0.000 1.516 15 G CA 0.203 45.399 45.100 0.160 0.000 0.944 15 G HN 0.468 nan 8.290 nan 0.000 0.555 16 R N -1.033 119.554 120.500 0.144 0.000 2.912 16 R HA 0.745 5.085 4.340 -0.000 0.000 0.262 16 R C -0.313 176.058 176.300 0.119 0.000 1.057 16 R CA -1.128 55.047 56.100 0.124 0.000 0.981 16 R CB 1.029 31.360 30.300 0.052 0.000 1.201 16 R HN 0.766 nan 8.270 nan 0.000 0.484 17 L N 2.079 123.359 121.223 0.096 0.000 2.283 17 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 17 L C 0.032 176.924 176.870 0.036 0.000 1.033 17 L CA -0.874 54.014 54.840 0.081 0.000 0.848 17 L CB 1.203 43.323 42.059 0.101 0.000 1.226 17 L HN 0.492 nan 8.230 nan 0.000 0.429 18 K N 1.859 122.277 120.400 0.030 0.000 3.015 18 K HA 0.399 4.719 4.320 -0.000 0.000 0.340 18 K C 0.952 177.559 176.600 0.011 0.000 1.002 18 K CA -0.250 56.046 56.287 0.016 0.000 1.190 18 K CB 0.052 32.561 32.500 0.015 0.000 1.241 18 K HN 0.664 nan 8.250 nan 0.000 0.507 19 G N -0.289 108.515 108.800 0.007 0.000 2.647 19 G HA2 0.191 4.151 3.960 -0.000 0.000 0.234 19 G HA3 0.191 4.151 3.960 -0.000 0.000 0.234 19 G C -0.094 174.808 174.900 0.004 0.000 1.252 19 G CA -0.004 45.098 45.100 0.004 0.000 0.846 19 G HN 0.535 nan 8.290 nan 0.000 0.589 20 A N 1.198 124.018 122.820 0.001 0.000 3.019 20 A HA 0.372 4.692 4.320 -0.000 0.000 0.262 20 A C 1.765 179.342 177.584 -0.012 0.000 1.509 20 A CA 0.364 52.399 52.037 -0.003 0.000 1.159 20 A CB -0.580 18.418 19.000 -0.003 0.000 1.042 20 A HN 0.616 nan 8.150 nan 0.000 0.641 21 T N 0.055 114.602 114.554 -0.011 0.000 3.026 21 T HA -0.076 4.274 4.350 -0.000 0.000 0.271 21 T C 1.334 176.015 174.700 -0.031 0.000 1.149 21 T CA 1.325 63.415 62.100 -0.017 0.000 1.088 21 T CB -0.032 68.829 68.868 -0.011 0.000 0.857 21 T HN 0.433 nan 8.240 nan 0.000 0.551 22 K N 0.545 120.925 120.400 -0.033 0.000 2.501 22 K HA 0.238 4.558 4.320 -0.000 0.000 0.204 22 K C 0.769 177.335 176.600 -0.056 0.000 1.067 22 K CA -0.097 56.159 56.287 -0.052 0.000 1.060 22 K CB 1.293 33.766 32.500 -0.044 0.000 0.873 22 K HN 0.230 nan 8.250 nan 0.000 0.540 23 G N 0.599 109.375 108.800 -0.041 0.000 3.286 23 G HA2 0.453 4.413 3.960 -0.000 0.000 0.303 23 G HA3 0.453 4.413 3.960 -0.000 0.000 0.303 23 G C 0.146 175.019 174.900 -0.045 0.000 0.974 23 G CA -0.326 44.753 45.100 -0.035 0.000 1.635 23 G HN 0.147 nan 8.290 nan 0.000 0.535 24 G N 1.533 110.287 108.800 -0.077 0.000 3.250 24 G HA2 0.078 4.038 3.960 -0.000 0.000 0.235 24 G HA3 0.078 4.038 3.960 -0.000 0.000 0.235 24 G C -0.379 174.413 174.900 -0.181 0.000 3.899 24 G CA -0.573 44.473 45.100 -0.089 0.000 0.435 24 G HN 0.334 nan 8.290 nan 0.000 0.310 25 D N 0.256 120.508 120.400 -0.247 0.000 2.306 25 D HA 0.464 5.104 4.640 -0.000 0.000 0.282 25 D C 0.345 176.347 176.300 -0.496 0.000 1.195 25 D CA 1.185 54.853 54.000 -0.552 0.000 0.955 25 D CB 0.241 40.726 40.800 -0.525 0.000 0.921 25 D HN 0.638 nan 8.370 nan 0.000 0.269 26 Y N -2.570 117.676 120.300 -0.090 0.000 2.643 26 Y HA 0.253 4.803 4.550 -0.000 0.000 0.347 26 Y C -1.018 174.850 175.900 -0.053 0.000 1.208 26 Y CA -1.527 56.528 58.100 -0.075 0.000 1.245 26 Y CB -0.171 38.212 38.460 -0.129 0.000 1.369 26 Y HN -0.137 nan 8.280 nan 0.000 0.487 27 V N 2.612 122.654 119.914 0.213 0.000 2.506 27 V HA 0.290 4.410 4.120 -0.000 0.000 0.296 27 V C 1.149 177.281 176.094 0.063 0.000 1.004 27 V CA 1.191 63.567 62.300 0.128 0.000 1.150 27 V CB 0.001 31.860 31.823 0.059 0.000 0.911 27 V HN 1.138 nan 8.190 nan 0.000 0.476 28 A N 4.540 127.390 122.820 0.050 0.000 1.901 28 A HA 0.324 4.644 4.320 -0.000 0.000 0.210 28 A C 1.001 178.227 177.584 -0.596 0.000 1.208 28 A CA 0.800 52.668 52.037 -0.281 0.000 0.644 28 A CB -0.059 18.746 19.000 -0.325 0.000 0.863 28 A HN 0.630 nan 8.150 nan 0.000 0.454 29 F N -1.368 118.407 119.950 -0.292 0.000 3.103 29 F HA 0.597 5.124 4.527 -0.000 0.000 0.165 29 F C 1.689 177.283 175.800 -0.343 0.000 1.556 29 F CA -0.711 57.005 58.000 -0.474 0.000 0.907 29 F CB -0.970 37.372 39.000 -1.098 0.000 1.988 29 F HN 0.405 nan 8.300 nan 0.000 0.364 30 G N 0.623 109.317 108.800 -0.177 0.000 2.523 30 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.734 30 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.734 30 G C -0.074 174.936 174.900 0.185 0.000 1.344 30 G CA 0.772 46.017 45.100 0.241 0.000 0.902 30 G HN 0.578 nan 8.290 nan 0.000 0.527 31 D N -2.139 118.420 120.400 0.265 0.000 2.766 31 D HA 0.171 4.811 4.640 -0.000 0.000 0.284 31 D C 0.541 176.882 176.300 0.067 0.000 1.050 31 D CA 0.877 54.993 54.000 0.194 0.000 0.945 31 D CB 0.287 41.311 40.800 0.372 0.000 1.272 31 D HN 0.336 nan 8.370 nan 0.000 0.482 32 Y N 0.377 120.745 120.300 0.114 0.000 2.654 32 Y HA 0.639 5.189 4.550 -0.000 0.000 0.327 32 Y C 0.974 176.952 175.900 0.131 0.000 1.122 32 Y CA -0.845 57.317 58.100 0.103 0.000 1.227 32 Y CB 1.658 40.171 38.460 0.088 0.000 1.370 32 Y HN -0.109 nan 8.280 nan 0.000 0.528 33 G N -0.178 108.782 108.800 0.268 0.000 2.608 33 G HA2 0.496 4.456 3.960 -0.000 0.000 0.291 33 G HA3 0.496 4.456 3.960 -0.000 0.000 0.291 33 G C -2.647 172.364 174.900 0.186 0.000 1.425 33 G CA -0.728 44.505 45.100 0.221 0.000 0.787 33 G HN 0.402 nan 8.290 nan 0.000 0.484 34 L N 1.503 122.844 121.223 0.197 0.000 2.388 34 L HA 0.707 5.047 4.340 -0.000 0.000 0.267 34 L C -0.454 176.512 176.870 0.160 0.000 0.995 34 L CA -1.265 53.682 54.840 0.178 0.000 0.864 34 L CB 0.849 43.046 42.059 0.230 0.000 1.216 34 L HN 0.555 nan 8.230 nan 0.000 0.430 35 V N 5.182 125.161 119.914 0.107 0.000 2.539 35 V HA 0.877 4.997 4.120 -0.000 0.000 0.292 35 V C 0.424 176.557 176.094 0.065 0.000 1.045 35 V CA -0.101 62.244 62.300 0.076 0.000 0.945 35 V CB 1.628 33.483 31.823 0.053 0.000 0.993 35 V HN 1.000 nan 8.190 nan 0.000 0.464 36 A N 5.663 128.514 122.820 0.053 0.000 2.340 36 A HA 0.585 4.905 4.320 -0.000 0.000 0.268 36 A C 0.531 178.132 177.584 0.027 0.000 1.100 36 A CA -0.352 51.712 52.037 0.045 0.000 0.803 36 A CB 0.762 19.788 19.000 0.043 0.000 1.043 36 A HN 1.019 nan 8.150 nan 0.000 0.488 37 L N 0.177 121.413 121.223 0.021 0.000 2.470 37 L HA 0.199 4.539 4.340 -0.000 0.000 0.219 37 L C 0.560 177.435 176.870 0.008 0.000 1.071 37 L CA 0.647 55.494 54.840 0.013 0.000 0.850 37 L CB 0.137 42.201 42.059 0.009 0.000 1.040 37 L HN 0.778 nan 8.230 nan 0.000 0.475 38 E N 0.388 120.594 120.200 0.009 0.000 2.277 38 E HA 0.337 4.687 4.350 -0.000 0.000 0.266 38 E C -2.475 174.131 176.600 0.011 0.000 0.901 38 E CA -2.155 54.248 56.400 0.005 0.000 0.782 38 E CB 1.916 31.615 29.700 -0.002 0.000 1.228 38 E HN -0.150 nan 8.360 nan 0.000 0.424 39 P HA 0.381 nan 4.420 nan 0.000 0.277 39 P C -1.198 176.115 177.300 0.021 0.000 1.240 39 P CA -0.104 63.009 63.100 0.022 0.000 0.798 39 P CB 1.322 33.032 31.700 0.016 0.000 0.979 40 A N 1.454 124.316 122.820 0.070 0.000 2.489 40 A HA 0.467 4.787 4.320 -0.000 0.000 0.293 40 A C -2.113 175.634 177.584 0.272 0.000 1.004 40 A CA -0.734 51.351 52.037 0.079 0.000 0.626 40 A CB 0.230 19.248 19.000 0.031 0.000 1.345 40 A HN 0.332 nan 8.150 nan 0.000 0.447 41 W N 0.526 121.777 121.300 -0.082 0.000 2.335 41 W HA 0.639 5.299 4.660 -0.000 0.000 0.307 41 W C -0.800 175.657 176.519 -0.104 0.000 1.117 41 W CA -0.998 56.281 57.345 -0.110 0.000 1.228 41 W CB 0.979 30.334 29.460 -0.175 0.000 1.240 41 W HN 0.359 nan 8.180 nan 0.000 0.468 42 I N 3.265 123.897 120.570 0.102 0.000 2.328 42 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 42 I C 0.967 177.094 176.117 0.017 0.000 1.012 42 I CA -0.751 60.584 61.300 0.057 0.000 1.195 42 I CB 0.741 38.777 38.000 0.059 0.000 1.350 42 I HN 0.313 nan 8.210 nan 0.000 0.464 43 T N 3.038 117.604 114.554 0.021 0.000 2.928 43 T HA 0.293 4.643 4.350 -0.000 0.000 0.305 43 T C 1.448 176.171 174.700 0.038 0.000 1.035 43 T CA -0.051 62.059 62.100 0.016 0.000 1.145 43 T CB 1.082 69.968 68.868 0.029 0.000 0.963 43 T HN 0.675 nan 8.240 nan 0.000 0.545 44 A N 3.375 126.218 122.820 0.038 0.000 1.903 44 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 44 A C 2.478 180.105 177.584 0.072 0.000 1.191 44 A CA 1.838 53.907 52.037 0.052 0.000 0.638 44 A CB -0.883 18.151 19.000 0.058 0.000 0.823 44 A HN 0.923 nan 8.150 nan 0.000 0.451 45 Q N -0.127 119.715 119.800 0.069 0.000 2.182 45 Q HA -0.316 4.024 4.340 -0.000 0.000 0.213 45 Q C 2.035 178.076 176.000 0.067 0.000 1.000 45 Q CA 2.319 58.161 55.803 0.065 0.000 0.889 45 Q CB -0.684 28.091 28.738 0.062 0.000 0.932 45 Q HN 0.903 nan 8.270 nan 0.000 0.415 46 Q N -0.246 119.598 119.800 0.074 0.000 2.020 46 Q HA -0.074 4.266 4.340 -0.000 0.000 0.198 46 Q C 2.270 178.349 176.000 0.132 0.000 0.974 46 Q CA 0.822 56.677 55.803 0.087 0.000 0.829 46 Q CB -0.207 28.583 28.738 0.086 0.000 0.894 46 Q HN 0.236 nan 8.270 nan 0.000 0.433 47 I N 1.464 122.135 120.570 0.168 0.000 2.064 47 I HA -0.362 3.807 4.170 -0.000 0.000 0.234 47 I C 2.415 178.673 176.117 0.234 0.000 1.019 47 I CA 1.928 63.393 61.300 0.274 0.000 1.301 47 I CB -0.684 37.421 38.000 0.175 0.000 1.017 47 I HN 0.194 nan 8.210 nan 0.000 0.392 48 E N 0.790 121.078 120.200 0.147 0.000 2.055 48 E HA -0.311 4.039 4.350 -0.000 0.000 0.209 48 E C 2.149 178.787 176.600 0.065 0.000 1.036 48 E CA 2.160 58.621 56.400 0.101 0.000 0.849 48 E CB -0.601 29.142 29.700 0.071 0.000 0.767 48 E HN 0.443 nan 8.360 nan 0.000 0.461 49 A N -0.015 122.836 122.820 0.052 0.000 2.104 49 A HA -0.198 4.122 4.320 -0.000 0.000 0.223 49 A C 2.192 179.769 177.584 -0.011 0.000 1.164 49 A CA 2.484 54.534 52.037 0.022 0.000 0.659 49 A CB -0.849 18.169 19.000 0.030 0.000 0.808 49 A HN 0.441 nan 8.150 nan 0.000 0.465 50 A N -1.081 121.729 122.820 -0.018 0.000 1.919 50 A HA 0.169 4.489 4.320 -0.000 0.000 0.211 50 A C 2.101 179.572 177.584 -0.187 0.000 1.310 50 A CA 0.941 52.885 52.037 -0.155 0.000 0.651 50 A CB -0.524 18.305 19.000 -0.286 0.000 0.996 50 A HN 0.424 nan 8.150 nan 0.000 0.479 51 R N -0.056 120.402 120.500 -0.071 0.000 2.136 51 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 51 R C 2.068 178.332 176.300 -0.060 0.000 1.131 51 R CA 2.365 58.463 56.100 -0.003 0.000 0.937 51 R CB -0.828 29.568 30.300 0.160 0.000 0.863 51 R HN 0.335 nan 8.270 nan 0.000 0.435 52 V N 0.773 120.668 119.914 -0.031 0.000 2.215 52 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 52 V C 2.313 178.351 176.094 -0.094 0.000 1.054 52 V CA 2.619 64.891 62.300 -0.047 0.000 1.012 52 V CB -0.962 30.847 31.823 -0.024 0.000 0.639 52 V HN 0.616 nan 8.190 nan 0.000 0.448 53 A N -1.066 121.697 122.820 -0.095 0.000 2.042 53 A HA -0.328 3.992 4.320 -0.000 0.000 0.222 53 A C 2.106 179.583 177.584 -0.178 0.000 1.167 53 A CA 2.815 54.786 52.037 -0.109 0.000 0.649 53 A CB -0.718 18.228 19.000 -0.089 0.000 0.809 53 A HN 0.722 nan 8.150 nan 0.000 0.457 54 M N -0.638 118.820 119.600 -0.237 0.000 2.315 54 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 54 M C 2.123 178.056 176.300 -0.613 0.000 1.075 54 M CA 2.293 57.367 55.300 -0.377 0.000 1.093 54 M CB -0.752 31.679 32.600 -0.281 0.000 1.251 54 M HN 0.350 nan 8.290 nan 0.000 0.449 55 V N 0.036 119.693 119.914 -0.428 0.000 2.250 55 V HA -0.391 3.729 4.120 -0.000 0.000 0.253 55 V C 2.355 178.258 176.094 -0.318 0.000 1.065 55 V CA 2.901 64.986 62.300 -0.359 0.000 1.039 55 V CB -0.662 31.110 31.823 -0.084 0.000 0.647 55 V HN 0.704 nan 8.190 nan 0.000 0.446 56 R N -0.952 119.433 120.500 -0.193 0.000 2.170 56 R HA -0.240 4.100 4.340 -0.000 0.000 0.242 56 R C 2.465 178.690 176.300 -0.125 0.000 1.145 56 R CA 1.881 57.911 56.100 -0.117 0.000 0.984 56 R CB -0.604 29.644 30.300 -0.087 0.000 0.869 56 R HN 0.896 nan 8.270 nan 0.000 0.455 57 H N -0.038 118.838 119.070 -0.324 0.000 2.395 57 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 57 H C -0.037 175.237 175.328 -0.090 0.000 1.070 57 H CA 1.379 57.285 56.048 -0.237 0.000 1.356 57 H CB 0.151 29.736 29.762 -0.294 0.000 1.401 57 H HN 0.244 nan 8.280 nan 0.000 0.524 58 F N 1.430 121.484 119.950 0.173 0.000 2.679 58 F HA 0.371 4.898 4.527 -0.000 0.000 0.354 58 F C 0.003 175.819 175.800 0.027 0.000 1.423 58 F CA -1.625 56.437 58.000 0.105 0.000 1.141 58 F CB -0.852 38.269 39.000 0.202 0.000 1.168 58 F HN -0.143 nan 8.300 nan 0.000 0.530 59 R N 1.042 121.660 120.500 0.195 0.000 2.531 59 R HA -0.172 4.168 4.340 -0.000 0.000 0.269 59 R C 0.587 176.974 176.300 0.145 0.000 0.898 59 R CA 0.474 56.651 56.100 0.129 0.000 1.111 59 R CB -0.024 30.305 30.300 0.048 0.000 0.865 59 R HN 0.782 nan 8.270 nan 0.000 0.427 60 R N 1.634 122.206 120.500 0.120 0.000 3.127 60 R HA -0.195 4.145 4.340 -0.000 0.000 0.247 60 R C -0.351 175.987 176.300 0.063 0.000 0.896 60 R CA 0.868 57.013 56.100 0.075 0.000 0.624 60 R CB -1.370 28.953 30.300 0.038 0.000 1.154 60 R HN 0.981 nan 8.270 nan 0.000 0.474 61 G N 0.151 109.007 108.800 0.093 0.000 3.410 61 G HA2 0.633 4.593 3.960 -0.000 0.000 0.189 61 G HA3 0.633 4.593 3.960 -0.000 0.000 0.189 61 G C 0.474 175.271 174.900 -0.172 0.000 1.404 61 G CA 0.211 45.232 45.100 -0.132 0.000 0.898 61 G HN 0.463 nan 8.290 nan 0.000 0.650 62 G N -0.779 107.824 108.800 -0.328 0.000 3.365 62 G HA2 0.489 4.449 3.960 -0.000 0.000 0.185 62 G HA3 0.489 4.449 3.960 -0.000 0.000 0.185 62 G C -0.497 174.353 174.900 -0.084 0.000 1.565 62 G CA -0.096 44.897 45.100 -0.179 0.000 0.984 62 G HN 0.610 nan 8.290 nan 0.000 0.604 63 K N -0.587 119.749 120.400 -0.106 0.000 2.259 63 K HA 0.644 4.964 4.320 -0.000 0.000 0.249 63 K C -1.106 175.302 176.600 -0.320 0.000 0.942 63 K CA -0.537 55.602 56.287 -0.247 0.000 0.816 63 K CB 1.562 33.830 32.500 -0.386 0.000 1.155 63 K HN 0.283 nan 8.250 nan 0.000 0.428 64 I N 3.987 124.314 120.570 -0.405 0.000 2.465 64 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 64 I C -1.076 174.755 176.117 -0.477 0.000 1.014 64 I CA -0.889 60.262 61.300 -0.248 0.000 1.093 64 I CB 1.267 39.262 38.000 -0.009 0.000 1.267 64 I HN 0.470 nan 8.210 nan 0.000 0.431 65 F N 6.300 126.292 119.950 0.070 0.000 2.449 65 F HA 0.479 5.006 4.527 -0.000 0.000 0.342 65 F C 0.329 176.128 175.800 -0.000 0.000 1.127 65 F CA -0.847 57.131 58.000 -0.037 0.000 0.975 65 F CB 1.385 40.323 39.000 -0.102 0.000 1.146 65 F HN 0.264 nan 8.300 nan 0.000 0.444 66 I N 1.254 121.867 120.570 0.072 0.000 2.442 66 I HA 0.482 4.652 4.170 -0.000 0.000 0.279 66 I C 0.750 176.799 176.117 -0.113 0.000 1.081 66 I CA -0.581 60.661 61.300 -0.096 0.000 1.197 66 I CB 1.039 38.974 38.000 -0.108 0.000 1.394 66 I HN 0.629 nan 8.210 nan 0.000 0.488 67 R N 2.847 123.295 120.500 -0.086 0.000 2.152 67 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 67 R C 0.838 177.108 176.300 -0.051 0.000 1.117 67 R CA 1.035 57.113 56.100 -0.037 0.000 0.981 67 R CB -0.420 29.893 30.300 0.023 0.000 0.870 67 R HN 0.727 nan 8.270 nan 0.000 0.451 68 I N -2.286 118.205 120.570 -0.132 0.000 2.662 68 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 68 I C -0.492 175.655 176.117 0.050 0.000 1.046 68 I CA -0.476 60.778 61.300 -0.077 0.000 1.361 68 I CB 0.565 38.469 38.000 -0.160 0.000 1.429 68 I HN -0.176 nan 8.210 nan 0.000 0.558 69 F N 6.365 126.247 119.950 -0.113 0.000 2.722 69 F HA 0.608 5.135 4.527 -0.000 0.000 0.336 69 F C -2.834 172.916 175.800 -0.082 0.000 1.216 69 F CA -2.142 55.801 58.000 -0.093 0.000 1.065 69 F CB 1.304 40.254 39.000 -0.083 0.000 1.325 69 F HN 0.562 nan 8.300 nan 0.000 0.524 70 P HA 0.217 nan 4.420 nan 0.000 0.269 70 P C -0.743 175.964 177.300 -0.988 0.000 1.215 70 P CA 0.500 63.229 63.100 -0.617 0.000 0.780 70 P CB 1.410 32.901 31.700 -0.349 0.000 0.898 71 D N -1.205 118.890 120.400 -0.508 0.000 2.289 71 D HA -0.036 4.604 4.640 -0.000 0.000 0.586 71 D C -0.063 176.166 176.300 -0.119 0.000 0.915 71 D CA -0.122 53.650 54.000 -0.381 0.000 1.135 71 D CB -0.495 40.095 40.800 -0.351 0.000 1.488 71 D HN 0.344 nan 8.370 nan 0.000 0.398 72 K N 1.883 122.190 120.400 -0.156 0.000 2.248 72 K HA 0.454 4.774 4.320 -0.000 0.000 0.281 72 K C -2.780 173.749 176.600 -0.119 0.000 1.054 72 K CA -1.555 54.622 56.287 -0.184 0.000 0.903 72 K CB 1.496 33.749 32.500 -0.412 0.000 1.077 72 K HN -0.229 nan 8.250 nan 0.000 0.474 73 P HA -0.021 nan 4.420 nan 0.000 0.276 73 P C -1.623 175.560 177.300 -0.194 0.000 1.253 73 P CA -0.133 62.756 63.100 -0.351 0.000 0.766 73 P CB 0.206 31.756 31.700 -0.251 0.000 0.845 74 Y N 4.525 124.622 120.300 -0.339 0.000 2.434 74 Y HA 0.365 4.915 4.550 -0.000 0.000 0.341 74 Y C 0.432 176.255 175.900 -0.128 0.000 0.965 74 Y CA -0.752 57.259 58.100 -0.147 0.000 1.205 74 Y CB 0.184 38.608 38.460 -0.061 0.000 1.121 74 Y HN 0.308 nan 8.280 nan 0.000 0.507 75 T N 3.578 117.987 114.554 -0.241 0.000 2.847 75 T HA 0.589 4.939 4.350 -0.000 0.000 0.279 75 T C -0.827 173.603 174.700 -0.450 0.000 0.984 75 T CA -0.592 61.336 62.100 -0.287 0.000 0.988 75 T CB 1.341 70.121 68.868 -0.147 0.000 1.040 75 T HN 0.743 nan 8.240 nan 0.000 0.528 76 K N 0.568 120.791 120.400 -0.295 0.000 2.600 76 K HA 0.279 4.599 4.320 -0.000 0.000 0.262 76 K C -1.143 175.370 176.600 -0.145 0.000 0.935 76 K CA -0.866 55.265 56.287 -0.261 0.000 0.866 76 K CB 1.349 33.651 32.500 -0.329 0.000 1.354 76 K HN 0.511 nan 8.250 nan 0.000 0.419 77 K N 2.334 122.672 120.400 -0.105 0.000 2.168 77 K HA 0.191 4.511 4.320 -0.000 0.000 0.258 77 K C -1.916 174.650 176.600 -0.058 0.000 1.010 77 K CA -1.527 54.719 56.287 -0.067 0.000 0.929 77 K CB 0.696 33.167 32.500 -0.048 0.000 0.998 77 K HN 0.403 nan 8.250 nan 0.000 0.479 78 P HA 0.129 nan 4.420 nan 0.000 0.242 78 P C -0.417 176.868 177.300 -0.024 0.000 1.197 78 P CA 0.345 63.425 63.100 -0.032 0.000 0.765 78 P CB 0.233 31.917 31.700 -0.026 0.000 0.936 79 L N -3.501 117.707 121.223 -0.024 0.000 3.933 79 L HA -0.132 4.208 4.340 -0.000 0.000 0.390 79 L C 0.476 177.338 176.870 -0.014 0.000 1.067 79 L CA -0.099 54.731 54.840 -0.017 0.000 1.133 79 L CB -1.647 40.404 42.059 -0.014 0.000 2.004 79 L HN -0.004 nan 8.230 nan 0.000 0.535 80 E N -0.818 119.372 120.200 -0.016 0.000 4.266 80 E HA 0.646 4.996 4.350 -0.000 0.000 0.262 80 E C 0.772 177.364 176.600 -0.012 0.000 0.941 80 E CA 0.434 56.826 56.400 -0.013 0.000 1.317 80 E CB 0.456 30.148 29.700 -0.013 0.000 2.138 80 E HN -0.052 nan 8.360 nan 0.000 0.463 81 V N -0.724 119.183 119.914 -0.012 0.000 4.791 81 V HA 0.486 4.606 4.120 -0.000 0.000 0.158 81 V C -0.454 175.633 176.094 -0.011 0.000 1.013 81 V CA -0.312 61.981 62.300 -0.010 0.000 1.393 81 V CB 0.304 32.123 31.823 -0.008 0.000 2.056 81 V HN 0.153 nan 8.190 nan 0.000 0.477 82 R N 0.119 120.614 120.500 -0.009 0.000 2.584 82 R HA 0.718 5.058 4.340 -0.000 0.000 0.276 82 R C -1.686 174.609 176.300 -0.007 0.000 1.046 82 R CA -0.494 55.601 56.100 -0.008 0.000 0.906 82 R CB 1.711 32.007 30.300 -0.006 0.000 1.215 82 R HN 0.473 nan 8.270 nan 0.000 0.449 83 M N 0.727 120.322 119.600 -0.008 0.000 3.920 83 M HA 0.188 4.668 4.480 -0.000 0.000 0.389 83 M C -0.756 175.540 176.300 -0.007 0.000 1.491 83 M CA 0.767 56.064 55.300 -0.006 0.000 0.518 83 M CB 0.647 33.243 32.600 -0.007 0.000 3.139 83 M HN 0.906 nan 8.290 nan 0.000 0.468 84 G N 1.311 110.108 108.800 -0.005 0.000 2.712 84 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.686 84 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.686 84 G C -0.641 174.255 174.900 -0.008 0.000 1.321 84 G CA -0.431 44.667 45.100 -0.004 0.000 0.813 84 G HN 0.785 nan 8.290 nan 0.000 0.599 85 K N 0.193 120.590 120.400 -0.006 0.000 2.402 85 K HA 0.478 4.798 4.320 -0.000 0.000 0.265 85 K C 1.441 178.027 176.600 -0.023 0.000 0.978 85 K CA 0.988 57.268 56.287 -0.011 0.000 0.913 85 K CB -0.076 32.420 32.500 -0.006 0.000 0.954 85 K HN 1.532 nan 8.250 nan 0.000 0.511 86 G N 1.780 110.558 108.800 -0.038 0.000 2.594 86 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.243 86 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.243 86 G C 0.273 175.138 174.900 -0.058 0.000 1.229 86 G CA -0.345 44.722 45.100 -0.056 0.000 0.843 86 G HN 0.763 nan 8.290 nan 0.000 0.578 87 K N 0.610 120.974 120.400 -0.059 0.000 2.242 87 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 87 K C 1.434 177.993 176.600 -0.068 0.000 1.045 87 K CA 1.439 57.694 56.287 -0.052 0.000 0.930 87 K CB -0.812 31.657 32.500 -0.052 0.000 0.726 87 K HN 1.677 nan 8.250 nan 0.000 0.462 88 G N -0.505 108.235 108.800 -0.100 0.000 2.880 88 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.686 88 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.686 88 G C -0.071 174.735 174.900 -0.156 0.000 1.505 88 G CA 0.143 45.163 45.100 -0.133 0.000 1.057 88 G HN 0.630 nan 8.290 nan 0.000 0.599 89 N N -1.251 117.315 118.700 -0.224 0.000 3.921 89 N HA -0.385 4.355 4.740 -0.000 0.000 0.223 89 N C 1.636 177.045 175.510 -0.168 0.000 0.286 89 N CA 2.499 55.388 53.050 -0.267 0.000 2.641 89 N CB -1.247 37.090 38.487 -0.249 0.000 1.423 89 N HN 1.919 nan 8.380 nan 0.000 0.343 90 V N 0.550 120.400 119.914 -0.106 0.000 0.660 90 V HA -0.468 3.652 4.120 -0.000 0.000 0.092 90 V C 2.207 178.285 176.094 -0.027 0.000 1.212 90 V CA 3.595 65.858 62.300 -0.061 0.000 3.197 90 V CB -1.676 30.099 31.823 -0.080 0.000 0.416 90 V HN 0.853 nan 8.190 nan 0.000 0.405 91 E N 1.886 122.075 120.200 -0.018 0.000 2.072 91 E HA 0.370 4.720 4.350 -0.000 0.000 0.190 91 E C 1.105 177.738 176.600 0.056 0.000 0.982 91 E CA 1.861 58.289 56.400 0.046 0.000 0.803 91 E CB -0.091 29.677 29.700 0.113 0.000 0.755 91 E HN 1.812 nan 8.360 nan 0.000 0.453 92 G N -1.240 107.556 108.800 -0.006 0.000 2.292 92 G HA2 0.075 4.035 3.960 -0.000 0.000 0.194 92 G HA3 0.075 4.035 3.960 -0.000 0.000 0.194 92 G C -1.363 173.361 174.900 -0.292 0.000 1.329 92 G CA -0.476 44.586 45.100 -0.064 0.000 1.100 92 G HN 0.097 nan 8.290 nan 0.000 0.470 93 Y N -0.536 119.762 120.300 -0.003 0.000 2.650 93 Y HA 0.831 5.381 4.550 -0.000 0.000 0.331 93 Y C 0.768 176.596 175.900 -0.121 0.000 1.082 93 Y CA -0.332 57.721 58.100 -0.079 0.000 1.171 93 Y CB 1.944 40.315 38.460 -0.149 0.000 1.326 93 Y HN 1.157 nan 8.280 nan 0.000 0.513 94 V N -2.071 117.810 119.914 -0.055 0.000 3.253 94 V HA 1.013 5.133 4.120 -0.000 0.000 0.300 94 V C -1.430 174.515 176.094 -0.250 0.000 1.398 94 V CA -1.344 60.866 62.300 -0.150 0.000 1.067 94 V CB 1.398 33.108 31.823 -0.187 0.000 1.102 94 V HN 1.091 nan 8.190 nan 0.000 0.455 95 A N 0.584 123.276 122.820 -0.213 0.000 2.355 95 A HA 0.913 5.233 4.320 -0.000 0.000 0.324 95 A C -0.779 176.700 177.584 -0.174 0.000 1.117 95 A CA -0.772 51.137 52.037 -0.213 0.000 0.785 95 A CB 1.911 20.820 19.000 -0.152 0.000 1.254 95 A HN 1.592 nan 8.150 nan 0.000 0.453 96 V N 2.158 121.974 119.914 -0.162 0.000 2.350 96 V HA 0.383 4.503 4.120 -0.000 0.000 0.276 96 V C -0.366 175.732 176.094 0.007 0.000 1.028 96 V CA -0.364 61.902 62.300 -0.057 0.000 0.860 96 V CB 1.163 32.943 31.823 -0.072 0.000 0.990 96 V HN 0.590 nan 8.190 nan 0.000 0.453 97 V N 6.102 126.051 119.914 0.058 0.000 2.384 97 V HA 0.409 4.529 4.120 -0.000 0.000 0.287 97 V C 0.108 176.230 176.094 0.047 0.000 1.020 97 V CA -0.887 61.434 62.300 0.036 0.000 0.850 97 V CB 1.549 33.394 31.823 0.036 0.000 0.987 97 V HN 0.788 nan 8.190 nan 0.000 0.436 98 K N 6.561 126.975 120.400 0.024 0.000 2.185 98 K HA 0.400 4.720 4.320 -0.000 0.000 0.269 98 K C -2.540 174.066 176.600 0.009 0.000 0.987 98 K CA -1.895 54.404 56.287 0.020 0.000 0.865 98 K CB 1.525 34.032 32.500 0.012 0.000 1.090 98 K HN 0.382 nan 8.250 nan 0.000 0.450 99 P HA -0.229 nan 4.420 nan 0.000 0.252 99 P C 0.514 177.814 177.300 -0.000 0.000 1.136 99 P CA 1.330 64.434 63.100 0.007 0.000 0.778 99 P CB 0.192 31.895 31.700 0.005 0.000 0.722 100 G N 2.454 111.255 108.800 0.001 0.000 2.428 100 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.199 100 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.199 100 G C 0.357 175.246 174.900 -0.019 0.000 1.005 100 G CA -0.260 44.836 45.100 -0.008 0.000 0.671 100 G HN 0.733 nan 8.290 nan 0.000 0.485 101 R N 0.961 121.449 120.500 -0.020 0.000 2.698 101 R HA 0.427 4.767 4.340 -0.000 0.000 0.266 101 R C 0.227 176.522 176.300 -0.008 0.000 1.026 101 R CA 0.438 56.519 56.100 -0.033 0.000 1.102 101 R CB 0.548 30.832 30.300 -0.028 0.000 0.978 101 R HN 0.232 nan 8.270 nan 0.000 0.436 102 V N 7.420 127.326 119.914 -0.013 0.000 2.334 102 V HA 0.105 4.225 4.120 -0.000 0.000 0.267 102 V C 1.058 177.163 176.094 0.018 0.000 1.040 102 V CA -0.218 62.101 62.300 0.033 0.000 0.866 102 V CB 0.937 32.789 31.823 0.049 0.000 1.019 102 V HN 0.889 nan 8.190 nan 0.000 0.468 103 M N 3.713 123.332 119.600 0.032 0.000 2.095 103 M HA 0.201 4.681 4.480 -0.000 0.000 0.257 103 M C -0.030 176.101 176.300 -0.281 0.000 1.089 103 M CA 2.019 57.233 55.300 -0.144 0.000 1.138 103 M CB 0.033 32.594 32.600 -0.065 0.000 1.303 103 M HN 0.447 nan 8.290 nan 0.000 0.422 104 F N 0.430 120.435 119.950 0.091 0.000 2.556 104 F HA 0.481 5.008 4.527 -0.000 0.000 0.327 104 F C -0.313 175.581 175.800 0.157 0.000 1.059 104 F CA -1.364 56.706 58.000 0.117 0.000 0.953 104 F CB 1.159 40.211 39.000 0.086 0.000 1.227 104 F HN 0.112 nan 8.300 nan 0.000 0.478 105 E N -0.237 120.215 120.200 0.420 0.000 2.354 105 E HA 0.615 4.965 4.350 -0.000 0.000 0.283 105 E C -1.839 175.041 176.600 0.468 0.000 0.938 105 E CA -1.103 55.530 56.400 0.389 0.000 0.777 105 E CB 1.940 31.843 29.700 0.339 0.000 1.222 105 E HN 0.469 nan 8.360 nan 0.000 0.423 106 V N -0.224 119.924 119.914 0.391 0.000 3.093 106 V HA 1.031 5.151 4.120 -0.000 0.000 0.320 106 V C -0.047 176.272 176.094 0.376 0.000 1.093 106 V CA -0.152 62.359 62.300 0.353 0.000 1.016 106 V CB 1.119 33.108 31.823 0.277 0.000 1.096 106 V HN 1.145 nan 8.190 nan 0.000 0.452 107 A N -0.256 122.731 122.820 0.279 0.000 2.586 107 A HA 0.781 5.101 4.320 -0.000 0.000 0.291 107 A C 0.435 178.081 177.584 0.103 0.000 1.062 107 A CA -0.003 52.189 52.037 0.258 0.000 0.666 107 A CB 0.545 19.786 19.000 0.402 0.000 1.281 107 A HN 2.681 nan 8.150 nan 0.000 0.421 108 G N -1.436 107.416 108.800 0.086 0.000 2.143 108 G HA2 0.131 4.091 3.960 -0.000 0.000 0.248 108 G HA3 0.131 4.091 3.960 -0.000 0.000 0.248 108 G C 0.087 174.941 174.900 -0.075 0.000 0.991 108 G CA 0.687 45.792 45.100 0.009 0.000 0.689 108 G HN 1.896 nan 8.290 nan 0.000 0.522 109 V N -0.613 119.251 119.914 -0.083 0.000 3.206 109 V HA 0.799 4.919 4.120 -0.000 0.000 0.305 109 V C 0.881 176.898 176.094 -0.128 0.000 1.257 109 V CA -0.382 61.824 62.300 -0.157 0.000 1.057 109 V CB 1.593 33.225 31.823 -0.318 0.000 1.075 109 V HN 0.950 nan 8.190 nan 0.000 0.443 110 T N -1.435 113.042 114.554 -0.127 0.000 2.855 110 T HA 0.137 4.487 4.350 -0.000 0.000 0.314 110 T C 1.016 175.572 174.700 -0.239 0.000 1.077 110 T CA 0.728 62.758 62.100 -0.116 0.000 1.095 110 T CB 0.771 69.597 68.868 -0.069 0.000 0.987 110 T HN 1.042 nan 8.240 nan 0.000 0.546 111 E N 0.904 120.949 120.200 -0.257 0.000 2.107 111 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 111 E C 1.861 178.320 176.600 -0.233 0.000 0.982 111 E CA 1.198 57.325 56.400 -0.455 0.000 0.809 111 E CB -0.370 29.213 29.700 -0.196 0.000 0.756 111 E HN 0.933 nan 8.360 nan 0.000 0.459 112 E N 0.668 120.805 120.200 -0.105 0.000 2.085 112 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 112 E C 2.225 178.806 176.600 -0.031 0.000 0.994 112 E CA 1.121 57.495 56.400 -0.043 0.000 0.801 112 E CB -0.230 29.465 29.700 -0.009 0.000 0.743 112 E HN 0.259 nan 8.360 nan 0.000 0.453 113 Q N 0.633 120.410 119.800 -0.038 0.000 2.033 113 Q HA 0.011 4.351 4.340 -0.000 0.000 0.196 113 Q C 2.378 178.360 176.000 -0.030 0.000 0.970 113 Q CA 1.302 57.127 55.803 0.036 0.000 0.828 113 Q CB -0.350 28.409 28.738 0.034 0.000 0.895 113 Q HN 0.403 nan 8.270 nan 0.000 0.440 114 A N 1.584 124.322 122.820 -0.137 0.000 1.829 114 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 114 A C 2.223 179.723 177.584 -0.139 0.000 1.207 114 A CA 1.973 53.919 52.037 -0.152 0.000 0.622 114 A CB -0.957 17.800 19.000 -0.405 0.000 0.846 114 A HN 0.388 nan 8.150 nan 0.000 0.447 115 M N -1.083 118.395 119.600 -0.203 0.000 2.113 115 M HA -0.298 4.182 4.480 -0.000 0.000 0.255 115 M C 2.078 178.339 176.300 -0.065 0.000 1.073 115 M CA 2.756 58.008 55.300 -0.080 0.000 1.091 115 M CB -0.257 32.315 32.600 -0.047 0.000 1.309 115 M HN 0.546 nan 8.290 nan 0.000 0.407 116 E N 0.173 120.324 120.200 -0.081 0.000 2.204 116 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 116 E C 1.603 178.067 176.600 -0.227 0.000 0.990 116 E CA 1.685 58.036 56.400 -0.081 0.000 0.821 116 E CB -0.294 29.402 29.700 -0.007 0.000 0.750 116 E HN 0.579 nan 8.360 nan 0.000 0.477 117 A N 0.819 123.409 122.820 -0.382 0.000 1.835 117 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 117 A C 2.309 179.732 177.584 -0.269 0.000 1.199 117 A CA 1.693 53.398 52.037 -0.554 0.000 0.615 117 A CB -0.963 17.855 19.000 -0.305 0.000 0.838 117 A HN 0.340 nan 8.150 nan 0.000 0.444 118 L N -1.087 120.051 121.223 -0.141 0.000 2.013 118 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 118 L C 2.777 179.594 176.870 -0.087 0.000 1.073 118 L CA 2.033 56.813 54.840 -0.100 0.000 0.753 118 L CB -0.776 41.278 42.059 -0.009 0.000 0.890 118 L HN 0.516 nan 8.230 nan 0.000 0.432 119 R N 0.421 120.892 120.500 -0.048 0.000 2.159 119 R HA -0.262 4.078 4.340 -0.000 0.000 0.252 119 R C 2.263 178.596 176.300 0.055 0.000 1.144 119 R CA 2.077 58.175 56.100 -0.004 0.000 0.961 119 R CB -0.201 30.118 30.300 0.031 0.000 0.877 119 R HN 0.265 nan 8.270 nan 0.000 0.444 120 I N 0.630 121.232 120.570 0.052 0.000 2.099 120 I HA -0.259 3.911 4.170 -0.000 0.000 0.239 120 I C 2.662 178.807 176.117 0.048 0.000 1.066 120 I CA 1.597 62.966 61.300 0.116 0.000 1.324 120 I CB -1.824 36.181 38.000 0.009 0.000 1.037 120 I HN 0.333 nan 8.210 nan 0.000 0.401 121 A N 1.367 124.120 122.820 -0.112 0.000 1.894 121 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 121 A C 2.542 180.040 177.584 -0.144 0.000 1.237 121 A CA 2.828 54.727 52.037 -0.229 0.000 0.660 121 A CB -1.676 17.050 19.000 -0.458 0.000 0.835 121 A HN 0.471 nan 8.150 nan 0.000 0.461 122 G N -1.446 107.274 108.800 -0.134 0.000 2.596 122 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.223 122 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.223 122 G C 1.421 176.222 174.900 -0.165 0.000 1.120 122 G CA 1.399 46.414 45.100 -0.141 0.000 0.752 122 G HN 0.778 nan 8.290 nan 0.000 0.596 123 H N 0.424 119.468 119.070 -0.043 0.000 2.457 123 H HA 0.005 4.561 4.556 -0.000 0.000 0.294 123 H C 2.478 177.791 175.328 -0.025 0.000 1.064 123 H CA 1.356 57.388 56.048 -0.028 0.000 1.330 123 H CB 0.193 29.938 29.762 -0.029 0.000 1.395 123 H HN 0.270 nan 8.280 nan 0.000 0.541 124 K N 1.056 121.493 120.400 0.061 0.000 2.007 124 K HA 0.035 4.355 4.320 -0.000 0.000 0.206 124 K C 1.240 177.859 176.600 0.032 0.000 1.047 124 K CA 0.168 56.473 56.287 0.031 0.000 0.937 124 K CB -0.680 31.814 32.500 -0.010 0.000 0.718 124 K HN 0.191 nan 8.250 nan 0.000 0.438 125 L N 3.682 124.920 121.223 0.026 0.000 2.506 125 L HA 0.005 4.345 4.340 -0.000 0.000 0.281 125 L C -1.382 175.507 176.870 0.032 0.000 1.228 125 L CA -0.924 53.948 54.840 0.054 0.000 0.850 125 L CB -0.127 41.983 42.059 0.086 0.000 1.110 125 L HN 0.058 nan 8.230 nan 0.000 0.496 126 P HA 0.186 nan 4.420 nan 0.000 0.253 126 P C -0.129 177.177 177.300 0.010 0.000 1.508 126 P CA 0.538 63.649 63.100 0.018 0.000 0.883 126 P CB 0.118 31.828 31.700 0.016 0.000 1.519 127 I N -1.402 119.174 120.570 0.011 0.000 3.516 127 I HA 0.456 4.626 4.170 -0.000 0.000 0.297 127 I C 0.265 176.375 176.117 -0.012 0.000 1.139 127 I CA -1.553 59.751 61.300 0.005 0.000 1.020 127 I CB 1.643 39.657 38.000 0.022 0.000 1.341 127 I HN -0.365 nan 8.210 nan 0.000 0.490 128 K N 1.203 121.597 120.400 -0.010 0.000 2.244 128 K HA 0.526 4.846 4.320 -0.000 0.000 0.260 128 K C -0.870 175.724 176.600 -0.010 0.000 0.951 128 K CA -0.357 55.917 56.287 -0.021 0.000 0.826 128 K CB 1.964 34.455 32.500 -0.015 0.000 1.108 128 K HN 0.791 nan 8.250 nan 0.000 0.433 129 T N -0.391 114.151 114.554 -0.020 0.000 2.841 129 T HA 0.555 4.905 4.350 -0.000 0.000 0.276 129 T C -0.766 173.937 174.700 0.005 0.000 1.003 129 T CA -0.911 61.190 62.100 0.002 0.000 0.995 129 T CB 1.925 70.795 68.868 0.003 0.000 1.260 129 T HN 0.485 nan 8.240 nan 0.000 0.581 130 K N 0.049 120.465 120.400 0.025 0.000 2.542 130 K HA 0.583 4.903 4.320 -0.000 0.000 0.259 130 K C -1.807 174.824 176.600 0.052 0.000 0.932 130 K CA -0.871 55.435 56.287 0.032 0.000 0.820 130 K CB 2.021 34.540 32.500 0.031 0.000 1.345 130 K HN 0.721 nan 8.250 nan 0.000 0.432 131 I N 3.334 123.939 120.570 0.058 0.000 2.412 131 I HA 0.419 4.589 4.170 -0.000 0.000 0.296 131 I C -0.439 175.733 176.117 0.091 0.000 0.987 131 I CA -1.115 60.237 61.300 0.087 0.000 1.180 131 I CB 1.902 39.959 38.000 0.094 0.000 1.340 131 I HN 0.251 nan 8.210 nan 0.000 0.455 132 V N 5.906 125.882 119.914 0.104 0.000 3.074 132 V HA 0.488 4.607 4.120 -0.000 0.000 0.314 132 V C 0.402 176.514 176.094 0.029 0.000 1.117 132 V CA -0.629 61.712 62.300 0.068 0.000 1.014 132 V CB 2.235 34.092 31.823 0.056 0.000 1.057 132 V HN 0.728 nan 8.190 nan 0.000 0.438 133 R N 0.488 120.951 120.500 -0.063 0.000 1.921 133 R HA 0.568 4.908 4.340 -0.000 0.000 0.190 133 R C 0.894 177.045 176.300 -0.247 0.000 1.595 133 R CA 0.174 56.111 56.100 -0.273 0.000 1.236 133 R CB 0.337 30.502 30.300 -0.226 0.000 1.010 133 R HN 0.692 nan 8.270 nan 0.000 0.482 134 R N -2.063 118.351 120.500 -0.143 0.000 4.691 134 R HA -0.097 4.243 4.340 -0.000 0.000 0.246 134 R C -1.021 175.238 176.300 -0.067 0.000 0.891 134 R CA 0.187 56.228 56.100 -0.098 0.000 0.626 134 R CB -0.457 29.762 30.300 -0.136 0.000 2.049 134 R HN 0.296 nan 8.270 nan 0.000 0.373 135 D N -0.911 119.447 120.400 -0.070 0.000 2.955 135 D HA -0.264 4.376 4.640 -0.000 0.000 0.205 135 D C 0.407 176.683 176.300 -0.039 0.000 1.104 135 D CA 1.735 55.702 54.000 -0.055 0.000 1.005 135 D CB -0.853 39.917 40.800 -0.051 0.000 1.123 135 D HN 0.509 nan 8.370 nan 0.000 0.407 136 A N -0.122 122.688 122.820 -0.018 0.000 3.559 136 A HA 0.203 4.523 4.320 -0.000 0.000 0.145 136 A C 0.737 178.333 177.584 0.020 0.000 1.506 136 A CA 0.274 52.320 52.037 0.015 0.000 1.065 136 A CB -0.832 18.205 19.000 0.063 0.000 1.485 136 A HN 0.162 nan 8.150 nan 0.000 0.698 137 Y N 0.891 121.161 120.300 -0.050 0.000 2.960 137 Y HA 0.173 4.723 4.550 -0.000 0.000 0.345 137 Y C 0.215 176.008 175.900 -0.179 0.000 1.277 137 Y CA 1.495 59.547 58.100 -0.080 0.000 1.508 137 Y CB 0.192 38.644 38.460 -0.013 0.000 1.317 137 Y HN 0.641 nan 8.280 nan 0.000 0.639 138 D N 1.588 121.930 120.400 -0.097 0.000 2.918 138 D HA 0.065 4.705 4.640 -0.000 0.000 0.342 138 D C -1.176 175.019 176.300 -0.176 0.000 1.403 138 D CA -0.607 53.348 54.000 -0.075 0.000 0.776 138 D CB 0.680 41.408 40.800 -0.120 0.000 1.365 138 D HN 0.635 nan 8.370 nan 0.000 0.468 139 E N -0.094 120.044 120.200 -0.103 0.000 3.306 139 E HA 0.495 4.845 4.350 -0.000 0.000 0.197 139 E C -0.439 176.111 176.600 -0.084 0.000 0.980 139 E CA -0.257 56.090 56.400 -0.088 0.000 1.259 139 E CB 1.526 31.216 29.700 -0.016 0.000 1.112 139 E HN 0.361 nan 8.360 nan 0.000 0.458 140 A N 0.821 123.582 122.820 -0.100 0.000 2.247 140 A HA 0.641 4.961 4.320 -0.000 0.000 0.313 140 A C 0.007 177.546 177.584 -0.075 0.000 1.109 140 A CA -0.272 51.718 52.037 -0.078 0.000 0.890 140 A CB 1.114 20.070 19.000 -0.074 0.000 1.239 140 A HN 0.119 nan 8.150 nan 0.000 0.506 141 Q N 0.000 119.765 119.800 -0.059 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 141 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481