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 1ken_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TDSEMNKLFE KTRRQLRENA EEMGNGCFKI YHKcDNAcIE DATA SEQUENCE SIRNGTYDHD VYRDEALNNR FQIKG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 2 L N 0.685 121.913 121.223 0.008 0.000 2.189 2 L HA 0.398 4.738 4.340 -0.000 0.000 0.199 2 L C 2.044 179.001 176.870 0.145 0.000 1.074 2 L CA 1.080 55.940 54.840 0.033 0.000 0.783 2 L CB -0.504 41.541 42.059 -0.023 0.000 0.955 2 L HN 0.364 nan 8.230 nan 0.000 0.460 3 F N 0.899 120.805 119.950 -0.073 0.000 2.546 3 F HA 0.111 4.638 4.527 -0.000 0.000 0.298 3 F C 1.950 177.669 175.800 -0.134 0.000 1.120 3 F CA 0.729 58.679 58.000 -0.082 0.000 1.456 3 F CB -0.556 38.398 39.000 -0.076 0.000 1.088 3 F HN 0.392 nan 8.300 nan 0.000 0.572 4 G N -0.423 108.389 108.800 0.020 0.000 4.686 4 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.235 4 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.235 4 G C 1.419 176.147 174.900 -0.286 0.000 1.589 4 G CA 0.549 45.553 45.100 -0.160 0.000 1.172 4 G HN 0.661 nan 8.290 nan 0.000 0.660 5 A N 1.905 124.441 122.820 -0.474 0.000 2.765 5 A HA -0.085 4.235 4.320 -0.000 0.000 0.248 5 A C 1.528 178.986 177.584 -0.211 0.000 1.114 5 A CA 2.344 54.063 52.037 -0.529 0.000 1.090 5 A CB -1.635 17.223 19.000 -0.235 0.000 0.541 5 A HN 1.688 nan 8.150 nan 0.000 0.446 6 I N -0.946 119.577 120.570 -0.079 0.000 2.996 6 I HA 0.069 4.239 4.170 -0.000 0.000 0.311 6 I C 1.527 177.628 176.117 -0.026 0.000 1.219 6 I CA 0.706 61.989 61.300 -0.028 0.000 1.452 6 I CB -0.681 37.301 38.000 -0.030 0.000 1.319 6 I HN 1.331 nan 8.210 nan 0.000 0.564 7 A N 3.728 126.549 122.820 0.001 0.000 2.869 7 A HA -0.230 4.090 4.320 -0.000 0.000 0.272 7 A C 1.332 178.919 177.584 0.005 0.000 1.332 7 A CA 1.572 53.611 52.037 0.005 0.000 0.939 7 A CB -2.152 16.840 19.000 -0.013 0.000 1.018 7 A HN 1.139 nan 8.150 nan 0.000 0.696 8 G N -1.272 107.526 108.800 -0.004 0.000 2.601 8 G HA2 0.420 4.380 3.960 -0.000 0.000 0.214 8 G HA3 0.420 4.380 3.960 -0.000 0.000 0.214 8 G C 0.828 175.781 174.900 0.087 0.000 2.067 8 G CA 0.614 45.703 45.100 -0.020 0.000 0.774 8 G HN 1.076 nan 8.290 nan 0.000 0.729 9 F N 0.323 120.252 119.950 -0.036 0.000 2.746 9 F HA 0.503 5.030 4.527 -0.000 0.000 0.297 9 F C 1.242 177.014 175.800 -0.047 0.000 1.113 9 F CA -1.187 56.781 58.000 -0.054 0.000 1.367 9 F CB -0.407 38.538 39.000 -0.091 0.000 1.111 9 F HN 0.040 nan 8.300 nan 0.000 0.590 10 I N 2.934 123.824 120.570 0.534 0.000 3.862 10 I HA 0.011 4.181 4.170 -0.000 0.000 0.328 10 I C 1.178 177.404 176.117 0.182 0.000 1.474 10 I CA 0.126 61.602 61.300 0.294 0.000 1.215 10 I CB -0.683 37.485 38.000 0.280 0.000 1.183 10 I HN 0.193 nan 8.210 nan 0.000 0.413 11 E N 1.466 121.753 120.200 0.145 0.000 2.464 11 E HA -0.234 4.116 4.350 -0.000 0.000 0.208 11 E C -0.298 176.355 176.600 0.089 0.000 1.161 11 E CA 0.529 56.986 56.400 0.095 0.000 0.945 11 E CB -1.082 28.660 29.700 0.071 0.000 0.913 11 E HN 0.689 nan 8.360 nan 0.000 0.635 12 N N 0.005 118.783 118.700 0.131 0.000 2.314 12 N HA 0.442 5.181 4.740 -0.000 0.000 0.304 12 N C -0.471 175.169 175.510 0.217 0.000 1.073 12 N CA -0.537 52.598 53.050 0.142 0.000 0.822 12 N CB 1.896 40.460 38.487 0.129 0.000 1.280 12 N HN 0.110 nan 8.380 nan 0.000 0.489 13 G N 0.256 109.153 108.800 0.162 0.000 2.356 13 G HA2 0.186 4.146 3.960 -0.000 0.000 0.312 13 G HA3 0.186 4.146 3.960 -0.000 0.000 0.312 13 G C -0.637 174.408 174.900 0.240 0.000 1.096 13 G CA -0.771 44.438 45.100 0.182 0.000 0.950 13 G HN 0.609 nan 8.290 nan 0.000 0.428 14 W N 2.422 123.706 121.300 -0.026 0.000 3.114 14 W HA 0.060 4.720 4.660 -0.000 0.000 0.316 14 W C 1.533 178.036 176.519 -0.027 0.000 1.221 14 W CA -0.062 57.271 57.345 -0.021 0.000 1.699 14 W CB -0.944 28.506 29.460 -0.017 0.000 0.923 14 W HN 0.986 nan 8.180 nan 0.000 0.702 15 E N -0.180 120.078 120.200 0.097 0.000 3.824 15 E HA -0.337 4.013 4.350 -0.000 0.000 0.348 15 E C 1.428 178.056 176.600 0.046 0.000 1.411 15 E CA 2.389 58.812 56.400 0.038 0.000 1.798 15 E CB -1.347 28.346 29.700 -0.011 0.000 1.612 15 E HN 0.346 nan 8.360 nan 0.000 0.300 16 G N 0.005 108.832 108.800 0.044 0.000 4.864 16 G HA2 0.361 4.321 3.960 -0.000 0.000 0.280 16 G HA3 0.361 4.321 3.960 -0.000 0.000 0.280 16 G C -0.212 174.731 174.900 0.071 0.000 1.239 16 G CA -0.113 45.015 45.100 0.046 0.000 0.951 16 G HN 0.150 nan 8.290 nan 0.000 0.583 17 M N 2.573 122.246 119.600 0.122 0.000 2.628 17 M HA 0.184 4.663 4.480 -0.000 0.000 0.326 17 M C 1.179 177.546 176.300 0.111 0.000 1.613 17 M CA -1.098 54.296 55.300 0.158 0.000 1.387 17 M CB -0.674 32.093 32.600 0.279 0.000 1.761 17 M HN 0.514 nan 8.290 nan 0.000 0.459 18 I N 0.893 121.516 120.570 0.089 0.000 3.783 18 I HA 0.109 4.279 4.170 -0.000 0.000 0.310 18 I C 0.352 176.518 176.117 0.081 0.000 1.274 18 I CA 0.343 61.691 61.300 0.079 0.000 1.294 18 I CB 0.040 38.075 38.000 0.058 0.000 1.051 18 I HN 0.276 nan 8.210 nan 0.000 0.435 19 D N 2.630 123.081 120.400 0.085 0.000 2.332 19 D HA 0.300 4.940 4.640 -0.000 0.000 0.244 19 D C 0.914 177.263 176.300 0.082 0.000 1.136 19 D CA 1.012 55.059 54.000 0.077 0.000 0.884 19 D CB 0.442 41.290 40.800 0.080 0.000 0.906 19 D HN 0.696 nan 8.370 nan 0.000 0.520 20 G N -0.749 108.113 108.800 0.102 0.000 2.368 20 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.269 20 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.269 20 G C -1.178 173.846 174.900 0.206 0.000 1.291 20 G CA -0.770 44.400 45.100 0.116 0.000 0.903 20 G HN 0.093 nan 8.290 nan 0.000 0.483 21 W N 0.165 121.357 121.300 -0.180 0.000 2.975 21 W HA 0.598 5.258 4.660 -0.000 0.000 0.316 21 W C 0.284 176.429 176.519 -0.623 0.000 1.131 21 W CA -0.305 56.792 57.345 -0.414 0.000 1.624 21 W CB 0.092 29.225 29.460 -0.545 0.000 1.038 21 W HN 0.463 nan 8.180 nan 0.000 0.571 22 Y N -1.041 119.272 120.300 0.022 0.000 2.896 22 Y HA 0.704 5.254 4.550 -0.000 0.000 0.317 22 Y C 0.856 176.610 175.900 -0.244 0.000 1.444 22 Y CA -0.710 57.267 58.100 -0.206 0.000 1.084 22 Y CB 1.428 39.764 38.460 -0.207 0.000 1.382 22 Y HN -0.270 nan 8.280 nan 0.000 0.471 23 G N -0.249 108.390 108.800 -0.269 0.000 2.369 23 G HA2 0.274 4.234 3.960 -0.000 0.000 0.295 23 G HA3 0.274 4.234 3.960 -0.000 0.000 0.295 23 G C -2.098 172.595 174.900 -0.345 0.000 1.298 23 G CA -1.163 43.725 45.100 -0.353 0.000 0.940 23 G HN 0.382 nan 8.290 nan 0.000 0.536 24 F N -0.756 119.389 119.950 0.324 0.000 2.671 24 F HA 0.912 5.439 4.527 -0.000 0.000 0.373 24 F C 0.761 176.765 175.800 0.340 0.000 1.122 24 F CA -1.127 57.115 58.000 0.403 0.000 1.082 24 F CB 1.677 40.776 39.000 0.164 0.000 1.399 24 F HN 0.376 nan 8.300 nan 0.000 0.509 25 R N -0.011 120.725 120.500 0.394 0.000 2.625 25 R HA 0.244 4.584 4.340 -0.000 0.000 0.286 25 R C -1.618 174.704 176.300 0.037 0.000 1.406 25 R CA -0.730 55.386 56.100 0.027 0.000 1.052 25 R CB 0.794 31.027 30.300 -0.112 0.000 1.203 25 R HN 0.720 nan 8.270 nan 0.000 0.502 26 H N 0.029 119.147 119.070 0.079 0.000 2.610 26 H HA 0.217 4.773 4.556 -0.000 0.000 0.336 26 H C 0.067 175.407 175.328 0.021 0.000 1.087 26 H CA -0.897 55.171 56.048 0.032 0.000 1.405 26 H CB 1.279 31.039 29.762 -0.003 0.000 1.460 26 H HN 0.309 nan 8.280 nan 0.000 0.538 27 Q N 2.392 122.326 119.800 0.223 0.000 2.211 27 Q HA 0.126 4.466 4.340 -0.000 0.000 0.301 27 Q C -0.470 175.583 176.000 0.087 0.000 0.884 27 Q CA -0.684 55.203 55.803 0.139 0.000 1.115 27 Q CB -0.269 28.518 28.738 0.081 0.000 1.217 27 Q HN 0.858 nan 8.270 nan 0.000 0.451 28 N N -1.172 117.561 118.700 0.056 0.000 2.240 28 N HA -0.104 4.636 4.740 -0.000 0.000 0.250 28 N C 0.820 176.326 175.510 -0.006 0.000 1.316 28 N CA 0.883 53.926 53.050 -0.011 0.000 0.894 28 N CB -0.016 38.401 38.487 -0.115 0.000 1.101 28 N HN 0.136 nan 8.380 nan 0.000 0.491 29 S N -1.251 114.442 115.700 -0.012 0.000 2.382 29 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 29 S C 1.080 175.674 174.600 -0.011 0.000 1.027 29 S CA 1.155 59.353 58.200 -0.004 0.000 0.991 29 S CB -0.500 62.701 63.200 0.002 0.000 0.823 29 S HN 0.668 nan 8.310 nan 0.000 0.469 30 E N 1.729 121.908 120.200 -0.036 0.000 2.461 30 E HA 0.374 4.724 4.350 -0.000 0.000 0.196 30 E C 1.273 177.873 176.600 -0.001 0.000 1.129 30 E CA 0.494 56.874 56.400 -0.032 0.000 0.902 30 E CB -0.547 29.111 29.700 -0.071 0.000 0.963 30 E HN 0.642 nan 8.360 nan 0.000 0.503 31 G N -0.400 108.412 108.800 0.020 0.000 2.947 31 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.251 31 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.251 31 G C 0.271 175.243 174.900 0.119 0.000 1.481 31 G CA -0.089 45.043 45.100 0.054 0.000 1.006 31 G HN 0.465 nan 8.290 nan 0.000 0.561 32 T N -2.218 112.439 114.554 0.171 0.000 2.665 32 T HA 0.828 5.178 4.350 -0.000 0.000 0.303 32 T C 0.053 174.839 174.700 0.143 0.000 1.334 32 T CA 0.467 62.692 62.100 0.208 0.000 1.011 32 T CB 1.469 70.366 68.868 0.049 0.000 1.573 32 T HN 2.742 nan 8.240 nan 0.000 0.492 33 G N 0.489 109.158 108.800 -0.218 0.000 2.158 33 G HA2 0.353 4.313 3.960 -0.000 0.000 0.238 33 G HA3 0.353 4.313 3.960 -0.000 0.000 0.238 33 G C -1.683 172.974 174.900 -0.405 0.000 1.723 33 G CA -1.004 43.932 45.100 -0.273 0.000 0.911 33 G HN 0.738 nan 8.290 nan 0.000 0.741 34 Q N 0.857 120.546 119.800 -0.185 0.000 2.389 34 Q HA 0.553 4.893 4.340 -0.000 0.000 0.244 34 Q C 0.571 176.623 176.000 0.087 0.000 1.056 34 Q CA -0.116 55.647 55.803 -0.066 0.000 0.908 34 Q CB 1.677 30.341 28.738 -0.124 0.000 1.273 34 Q HN 0.909 nan 8.270 nan 0.000 0.471 35 A N 2.177 125.098 122.820 0.169 0.000 2.340 35 A HA 0.662 4.982 4.320 -0.000 0.000 0.268 35 A C -0.175 177.560 177.584 0.252 0.000 1.100 35 A CA -0.387 51.787 52.037 0.228 0.000 0.803 35 A CB 0.714 19.898 19.000 0.307 0.000 1.043 35 A HN 0.748 nan 8.150 nan 0.000 0.488 36 A N 1.737 124.669 122.820 0.186 0.000 2.310 36 A HA 0.569 4.889 4.320 -0.000 0.000 0.299 36 A C -0.004 177.648 177.584 0.114 0.000 1.147 36 A CA -0.417 51.703 52.037 0.138 0.000 0.818 36 A CB 0.351 19.421 19.000 0.117 0.000 1.096 36 A HN 0.877 nan 8.150 nan 0.000 0.495 37 D N -0.007 120.428 120.400 0.059 0.000 2.539 37 D HA 0.526 5.166 4.640 -0.000 0.000 0.280 37 D C 0.487 176.833 176.300 0.077 0.000 1.208 37 D CA -0.365 53.660 54.000 0.041 0.000 1.088 37 D CB 1.146 41.901 40.800 -0.075 0.000 1.149 37 D HN 0.281 nan 8.370 nan 0.000 0.596 38 L N -0.029 121.237 121.223 0.071 0.000 2.455 38 L HA 0.157 4.497 4.340 -0.000 0.000 0.138 38 L C 1.391 178.295 176.870 0.057 0.000 1.398 38 L CA 0.095 54.971 54.840 0.060 0.000 0.998 38 L CB -0.987 41.101 42.059 0.049 0.000 1.985 38 L HN 0.413 nan 8.230 nan 0.000 0.493 39 K N 0.006 120.432 120.400 0.045 0.000 2.588 39 K HA -0.151 4.169 4.320 -0.000 0.000 0.196 39 K C 1.531 178.158 176.600 0.045 0.000 1.044 39 K CA 1.506 57.815 56.287 0.036 0.000 0.934 39 K CB 0.263 32.781 32.500 0.029 0.000 0.773 39 K HN 0.305 nan 8.250 nan 0.000 0.489 40 S N -1.936 113.812 115.700 0.079 0.000 2.731 40 S HA 0.025 4.495 4.470 -0.000 0.000 0.244 40 S C 1.606 176.419 174.600 0.355 0.000 1.084 40 S CA 0.301 58.581 58.200 0.133 0.000 0.877 40 S CB 0.128 63.288 63.200 -0.067 0.000 0.798 40 S HN 0.297 nan 8.310 nan 0.000 0.496 41 T N 1.899 116.666 114.554 0.354 0.000 2.674 41 T HA -0.098 4.251 4.350 -0.000 0.000 0.265 41 T C 1.865 176.554 174.700 -0.018 0.000 1.039 41 T CA 1.976 64.199 62.100 0.205 0.000 1.150 41 T CB -0.387 68.544 68.868 0.106 0.000 0.864 41 T HN 0.365 nan 8.240 nan 0.000 0.427 42 Q N 1.011 120.799 119.800 -0.020 0.000 2.084 42 Q HA 0.051 4.390 4.340 -0.000 0.000 0.202 42 Q C 2.252 178.216 176.000 -0.059 0.000 0.978 42 Q CA 1.876 57.631 55.803 -0.079 0.000 0.844 42 Q CB -0.791 27.921 28.738 -0.043 0.000 0.898 42 Q HN 0.483 nan 8.270 nan 0.000 0.426 43 A N 0.618 123.443 122.820 0.008 0.000 1.859 43 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 43 A C 2.301 179.899 177.584 0.024 0.000 1.209 43 A CA 2.691 54.743 52.037 0.025 0.000 0.639 43 A CB -1.591 17.443 19.000 0.057 0.000 0.835 43 A HN 0.565 nan 8.150 nan 0.000 0.450 44 A N -0.257 122.612 122.820 0.082 0.000 1.834 44 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 44 A C 2.087 179.632 177.584 -0.064 0.000 1.203 44 A CA 1.686 53.778 52.037 0.091 0.000 0.621 44 A CB -0.902 18.277 19.000 0.298 0.000 0.841 44 A HN 0.525 nan 8.150 nan 0.000 0.446 45 I N 0.005 120.397 120.570 -0.297 0.000 2.623 45 I HA -0.269 3.901 4.170 -0.000 0.000 0.261 45 I C 1.789 177.766 176.117 -0.234 0.000 1.204 45 I CA 1.229 62.249 61.300 -0.466 0.000 1.444 45 I CB -0.418 37.109 38.000 -0.787 0.000 1.094 45 I HN 0.333 nan 8.210 nan 0.000 0.451 46 D N 0.573 120.888 120.400 -0.143 0.000 2.097 46 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 46 D C 2.266 178.532 176.300 -0.056 0.000 0.984 46 D CA 1.326 55.275 54.000 -0.085 0.000 0.826 46 D CB -0.031 40.740 40.800 -0.048 0.000 0.973 46 D HN 0.415 nan 8.370 nan 0.000 0.460 47 Q N -0.249 119.532 119.800 -0.032 0.000 2.020 47 Q HA -0.094 4.246 4.340 -0.000 0.000 0.198 47 Q C 2.287 178.289 176.000 0.003 0.000 0.974 47 Q CA 0.551 56.354 55.803 -0.000 0.000 0.829 47 Q CB 0.006 28.761 28.738 0.027 0.000 0.894 47 Q HN 0.185 nan 8.270 nan 0.000 0.433 48 I N 1.874 122.440 120.570 -0.007 0.000 2.145 48 I HA -0.326 3.844 4.170 -0.000 0.000 0.244 48 I C 1.373 177.481 176.117 -0.016 0.000 1.075 48 I CA 1.601 62.904 61.300 0.006 0.000 1.332 48 I CB -0.503 37.498 38.000 0.002 0.000 1.033 48 I HN 0.226 nan 8.210 nan 0.000 0.410 49 N N -0.320 118.348 118.700 -0.053 0.000 2.567 49 N HA -0.022 4.718 4.740 -0.000 0.000 0.195 49 N C 1.544 177.035 175.510 -0.031 0.000 1.242 49 N CA 0.451 53.471 53.050 -0.049 0.000 0.884 49 N CB 0.012 38.453 38.487 -0.076 0.000 1.007 49 N HN 0.494 nan 8.380 nan 0.000 0.450 50 G N 1.409 110.199 108.800 -0.017 0.000 2.853 50 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.202 50 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.202 50 G C 1.351 176.250 174.900 -0.002 0.000 1.118 50 G CA -0.090 45.004 45.100 -0.009 0.000 0.831 50 G HN 0.216 nan 8.290 nan 0.000 0.613 51 K N 0.333 120.738 120.400 0.009 0.000 2.147 51 K HA 0.067 4.387 4.320 -0.000 0.000 0.205 51 K C 2.274 178.876 176.600 0.002 0.000 1.049 51 K CA 1.305 57.597 56.287 0.008 0.000 0.936 51 K CB -0.250 32.269 32.500 0.031 0.000 0.722 51 K HN 0.331 nan 8.250 nan 0.000 0.446 52 L N 1.800 123.025 121.223 0.003 0.000 2.068 52 L HA -0.067 4.273 4.340 -0.000 0.000 0.204 52 L C 1.953 178.819 176.870 -0.007 0.000 1.076 52 L CA 1.322 56.162 54.840 -0.001 0.000 0.753 52 L CB -0.484 41.573 42.059 -0.003 0.000 0.910 52 L HN 0.147 nan 8.230 nan 0.000 0.439 53 N N 0.239 118.933 118.700 -0.010 0.000 2.091 53 N HA -0.246 4.494 4.740 -0.000 0.000 0.193 53 N C 1.881 177.386 175.510 -0.008 0.000 1.021 53 N CA 1.514 54.557 53.050 -0.012 0.000 0.862 53 N CB -0.296 38.183 38.487 -0.013 0.000 1.018 53 N HN 0.369 nan 8.380 nan 0.000 0.429 54 R N 0.551 121.047 120.500 -0.007 0.000 2.171 54 R HA -0.147 4.193 4.340 -0.000 0.000 0.226 54 R C 2.133 178.431 176.300 -0.002 0.000 1.113 54 R CA 1.678 57.775 56.100 -0.005 0.000 0.887 54 R CB -0.903 29.393 30.300 -0.007 0.000 0.830 54 R HN 0.006 nan 8.270 nan 0.000 0.432 55 V N 1.661 121.574 119.914 -0.002 0.000 2.254 55 V HA -0.277 3.843 4.120 -0.000 0.000 0.242 55 V C 1.947 178.039 176.094 -0.003 0.000 1.024 55 V CA 1.794 64.095 62.300 0.001 0.000 1.009 55 V CB -0.417 31.407 31.823 0.001 0.000 0.653 55 V HN 0.334 nan 8.190 nan 0.000 0.474 56 I N 0.052 120.618 120.570 -0.007 0.000 3.392 56 I HA -0.151 4.019 4.170 -0.000 0.000 0.286 56 I C 0.819 176.926 176.117 -0.016 0.000 1.286 56 I CA 0.368 61.660 61.300 -0.013 0.000 1.359 56 I CB -0.088 37.905 38.000 -0.013 0.000 1.335 56 I HN 0.602 nan 8.210 nan 0.000 0.602 57 E N 4.444 124.631 120.200 -0.022 0.000 1.484 57 E HA -0.269 4.081 4.350 -0.000 0.000 0.248 57 E C -0.713 175.874 176.600 -0.022 0.000 1.281 57 E CA 0.695 57.080 56.400 -0.024 0.000 0.833 57 E CB -0.479 29.208 29.700 -0.022 0.000 0.898 57 E HN 0.408 nan 8.360 nan 0.000 0.297 58 K N -0.188 120.195 120.400 -0.028 0.000 1.699 58 K HA 0.231 4.551 4.320 -0.000 0.000 0.281 58 K C 0.521 177.102 176.600 -0.032 0.000 0.790 58 K CA -0.082 56.192 56.287 -0.022 0.000 0.451 58 K CB -0.028 32.465 32.500 -0.011 0.000 2.718 58 K HN 0.390 nan 8.250 nan 0.000 0.951 59 T N 0.794 115.333 114.554 -0.025 0.000 2.560 59 T HA -0.016 4.334 4.350 -0.000 0.000 0.354 59 T C 0.402 175.060 174.700 -0.070 0.000 1.051 59 T CA -0.080 62.001 62.100 -0.033 0.000 1.032 59 T CB -0.055 68.808 68.868 -0.008 0.000 1.057 59 T HN 0.632 nan 8.240 nan 0.000 0.529 60 N N 0.888 119.545 118.700 -0.071 0.000 2.883 60 N HA -0.181 4.559 4.740 -0.000 0.000 0.277 60 N C -0.895 174.530 175.510 -0.142 0.000 1.707 60 N CA 0.684 53.667 53.050 -0.113 0.000 1.494 60 N CB -0.491 37.889 38.487 -0.179 0.000 0.821 60 N HN 1.021 nan 8.380 nan 0.000 0.482 61 E N 3.209 123.321 120.200 -0.146 0.000 2.528 61 E HA 0.202 4.552 4.350 -0.000 0.000 0.277 61 E C -1.330 175.103 176.600 -0.280 0.000 0.980 61 E CA -0.752 55.495 56.400 -0.255 0.000 0.796 61 E CB 0.525 30.090 29.700 -0.225 0.000 1.427 61 E HN 0.177 nan 8.360 nan 0.000 0.394 62 K N 3.943 124.166 120.400 -0.295 0.000 2.244 62 K HA 0.342 4.662 4.320 -0.000 0.000 0.260 62 K C -0.347 176.149 176.600 -0.173 0.000 0.951 62 K CA -0.481 55.721 56.287 -0.141 0.000 0.826 62 K CB 1.048 33.505 32.500 -0.071 0.000 1.108 62 K HN 0.321 nan 8.250 nan 0.000 0.433 63 F N 0.358 120.314 119.950 0.009 0.000 2.422 63 F HA 0.087 4.614 4.527 -0.000 0.000 0.235 63 F C 1.104 176.944 175.800 0.066 0.000 1.125 63 F CA 0.202 58.224 58.000 0.036 0.000 0.977 63 F CB -0.700 38.330 39.000 0.050 0.000 1.085 63 F HN 0.499 nan 8.300 nan 0.000 0.635 64 H N 1.377 120.590 119.070 0.238 0.000 2.878 64 H HA 0.303 4.859 4.556 -0.000 0.000 0.290 64 H C -0.486 174.893 175.328 0.086 0.000 1.065 64 H CA -0.099 56.021 56.048 0.120 0.000 1.477 64 H CB 0.104 29.914 29.762 0.080 0.000 1.484 64 H HN 0.298 nan 8.280 nan 0.000 0.504 65 Q N 3.276 122.837 119.800 -0.398 0.000 3.184 65 Q HA 0.413 4.753 4.340 -0.000 0.000 0.236 65 Q C 0.011 175.798 176.000 -0.355 0.000 1.038 65 Q CA -1.203 54.419 55.803 -0.301 0.000 0.857 65 Q CB 1.464 30.127 28.738 -0.125 0.000 1.957 65 Q HN 0.763 nan 8.270 nan 0.000 0.453 66 I N -1.644 118.835 120.570 -0.151 0.000 2.677 66 I HA 0.363 4.533 4.170 -0.000 0.000 0.305 66 I C -0.056 176.037 176.117 -0.041 0.000 0.988 66 I CA -0.895 60.367 61.300 -0.063 0.000 1.260 66 I CB 0.895 38.896 38.000 0.001 0.000 1.410 66 I HN 0.286 nan 8.210 nan 0.000 0.523 67 E N 3.469 123.693 120.200 0.040 0.000 2.392 67 E HA 0.196 4.546 4.350 -0.000 0.000 0.256 67 E C -0.387 176.094 176.600 -0.200 0.000 1.145 67 E CA -0.075 56.326 56.400 0.002 0.000 0.929 67 E CB 1.102 30.920 29.700 0.196 0.000 0.998 67 E HN 0.624 nan 8.360 nan 0.000 0.442 68 K N 0.059 120.213 120.400 -0.411 0.000 2.562 68 K HA 0.187 4.507 4.320 -0.000 0.000 0.218 68 K C -0.195 175.988 176.600 -0.696 0.000 1.374 68 K CA 0.048 56.029 56.287 -0.510 0.000 0.996 68 K CB 1.118 33.475 32.500 -0.238 0.000 1.127 68 K HN 0.293 nan 8.250 nan 0.000 0.603 69 E N 0.393 120.168 120.200 -0.710 0.000 2.238 69 E HA 0.448 4.798 4.350 -0.000 0.000 0.267 69 E C -1.285 175.043 176.600 -0.453 0.000 0.887 69 E CA -0.711 55.412 56.400 -0.462 0.000 0.769 69 E CB 1.803 31.392 29.700 -0.185 0.000 1.187 69 E HN -0.076 nan 8.360 nan 0.000 0.416 70 F N 1.091 121.050 119.950 0.014 0.000 2.539 70 F HA 0.106 4.633 4.527 -0.000 0.000 0.318 70 F C 1.419 177.227 175.800 0.013 0.000 1.135 70 F CA -0.688 57.320 58.000 0.014 0.000 0.915 70 F CB 1.908 40.918 39.000 0.016 0.000 1.176 70 F HN 0.544 nan 8.300 nan 0.000 0.440 71 S N 1.248 117.091 115.700 0.239 0.000 2.345 71 S HA -0.031 4.439 4.470 -0.000 0.000 0.220 71 S C 0.262 174.909 174.600 0.078 0.000 1.031 71 S CA 0.805 59.078 58.200 0.121 0.000 0.996 71 S CB -0.130 63.125 63.200 0.092 0.000 0.882 71 S HN 0.602 nan 8.310 nan 0.000 0.445 72 E N 0.285 120.514 120.200 0.048 0.000 2.320 72 E HA 0.606 4.956 4.350 -0.000 0.000 0.264 72 E C -1.303 175.287 176.600 -0.017 0.000 0.923 72 E CA -0.847 55.560 56.400 0.012 0.000 0.796 72 E CB 1.750 31.447 29.700 -0.005 0.000 1.262 72 E HN 0.073 nan 8.360 nan 0.000 0.428 73 V N 2.724 122.630 119.914 -0.013 0.000 2.403 73 V HA 0.018 4.138 4.120 -0.000 0.000 0.265 73 V C 0.658 176.719 176.094 -0.055 0.000 1.034 73 V CA 0.557 62.842 62.300 -0.025 0.000 1.036 73 V CB -0.022 31.795 31.823 -0.010 0.000 1.032 73 V HN 0.663 nan 8.190 nan 0.000 0.478 74 E N 3.587 123.730 120.200 -0.095 0.000 2.244 74 E HA 0.358 4.708 4.350 -0.000 0.000 0.196 74 E C 1.122 177.673 176.600 -0.081 0.000 0.939 74 E CA 0.456 56.791 56.400 -0.110 0.000 0.884 74 E CB 0.517 30.103 29.700 -0.191 0.000 0.850 74 E HN 0.969 nan 8.360 nan 0.000 0.481 75 G N 2.042 110.799 108.800 -0.071 0.000 2.728 75 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.686 75 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.686 75 G C 0.091 174.963 174.900 -0.048 0.000 1.337 75 G CA 0.449 45.521 45.100 -0.047 0.000 0.861 75 G HN 0.307 nan 8.290 nan 0.000 0.597 76 R N 0.238 120.718 120.500 -0.034 0.000 3.442 76 R HA -0.320 4.020 4.340 -0.000 0.000 0.216 76 R C 2.335 178.621 176.300 -0.025 0.000 0.747 76 R CA 2.944 59.026 56.100 -0.030 0.000 1.290 76 R CB -1.765 28.517 30.300 -0.031 0.000 0.787 76 R HN 1.299 nan 8.270 nan 0.000 0.625 77 I N 1.470 122.020 120.570 -0.033 0.000 2.143 77 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 77 I C 2.532 178.633 176.117 -0.026 0.000 1.068 77 I CA 2.549 63.833 61.300 -0.026 0.000 1.326 77 I CB -1.459 36.512 38.000 -0.048 0.000 1.028 77 I HN 0.638 nan 8.210 nan 0.000 0.412 78 Q N 1.350 121.094 119.800 -0.092 0.000 1.956 78 Q HA -0.258 4.082 4.340 -0.000 0.000 0.208 78 Q C 1.798 177.834 176.000 0.059 0.000 0.998 78 Q CA 2.552 58.282 55.803 -0.121 0.000 0.855 78 Q CB -0.253 28.366 28.738 -0.198 0.000 0.928 78 Q HN 0.410 nan 8.270 nan 0.000 0.418 79 D N 0.114 120.535 120.400 0.036 0.000 2.248 79 D HA -0.251 4.389 4.640 -0.000 0.000 0.189 79 D C 1.864 178.227 176.300 0.104 0.000 1.011 79 D CA 1.707 55.745 54.000 0.063 0.000 0.868 79 D CB -0.571 40.233 40.800 0.008 0.000 0.931 79 D HN 0.363 nan 8.370 nan 0.000 0.449 80 L N 0.908 122.178 121.223 0.078 0.000 1.994 80 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 80 L C 2.033 179.005 176.870 0.170 0.000 1.071 80 L CA 1.760 56.667 54.840 0.112 0.000 0.745 80 L CB -0.359 41.737 42.059 0.063 0.000 0.892 80 L HN -0.017 nan 8.230 nan 0.000 0.431 81 E N -0.469 119.831 120.200 0.167 0.000 2.233 81 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 81 E C 1.870 178.593 176.600 0.205 0.000 1.004 81 E CA 1.189 57.713 56.400 0.207 0.000 0.819 81 E CB -0.001 29.894 29.700 0.325 0.000 0.738 81 E HN 0.490 nan 8.360 nan 0.000 0.478 82 K N 0.248 120.786 120.400 0.229 0.000 1.997 82 K HA -0.119 4.201 4.320 -0.000 0.000 0.212 82 K C 2.033 178.727 176.600 0.156 0.000 1.033 82 K CA 0.796 57.190 56.287 0.177 0.000 0.950 82 K CB -1.088 31.532 32.500 0.199 0.000 0.751 82 K HN 0.141 nan 8.250 nan 0.000 0.444 83 Y N 2.299 122.633 120.300 0.057 0.000 2.405 83 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 83 Y C 1.997 177.919 175.900 0.036 0.000 1.182 83 Y CA 0.911 59.034 58.100 0.039 0.000 1.312 83 Y CB -0.121 38.359 38.460 0.034 0.000 0.971 83 Y HN -0.133 nan 8.280 nan 0.000 0.560 84 V N -0.449 119.538 119.914 0.122 0.000 2.300 84 V HA -0.188 3.932 4.120 -0.000 0.000 0.241 84 V C 2.221 178.312 176.094 -0.005 0.000 1.034 84 V CA 1.955 64.287 62.300 0.054 0.000 1.021 84 V CB -0.275 31.605 31.823 0.096 0.000 0.662 84 V HN 0.341 nan 8.190 nan 0.000 0.458 85 E N 0.537 120.748 120.200 0.018 0.000 2.051 85 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 85 E C 1.759 178.348 176.600 -0.018 0.000 0.991 85 E CA 2.087 58.488 56.400 0.003 0.000 0.799 85 E CB -0.412 29.284 29.700 -0.007 0.000 0.748 85 E HN 0.681 nan 8.360 nan 0.000 0.449 86 D N -1.084 119.293 120.400 -0.038 0.000 2.108 86 D HA -0.189 4.451 4.640 -0.000 0.000 0.190 86 D C 1.733 177.974 176.300 -0.099 0.000 0.995 86 D CA 2.676 56.639 54.000 -0.060 0.000 0.834 86 D CB -0.473 40.288 40.800 -0.066 0.000 0.967 86 D HN 0.219 nan 8.370 nan 0.000 0.446 87 T N 0.339 114.764 114.554 -0.214 0.000 2.649 87 T HA -0.301 4.049 4.350 -0.000 0.000 0.268 87 T C 1.707 176.357 174.700 -0.082 0.000 1.036 87 T CA 1.898 63.863 62.100 -0.225 0.000 1.157 87 T CB -0.486 68.180 68.868 -0.336 0.000 0.861 87 T HN 0.272 nan 8.240 nan 0.000 0.445 88 K N 0.536 120.925 120.400 -0.018 0.000 1.975 88 K HA -0.190 4.130 4.320 -0.000 0.000 0.225 88 K C 2.100 178.791 176.600 0.152 0.000 1.050 88 K CA 1.906 58.252 56.287 0.098 0.000 0.992 88 K CB -0.507 32.079 32.500 0.143 0.000 0.738 88 K HN 0.110 nan 8.250 nan 0.000 0.446 89 I N 2.420 123.065 120.570 0.126 0.000 2.253 89 I HA -0.421 3.749 4.170 -0.000 0.000 0.234 89 I C 2.129 178.318 176.117 0.119 0.000 0.978 89 I CA 2.146 63.520 61.300 0.124 0.000 1.271 89 I CB -0.871 37.157 38.000 0.048 0.000 0.978 89 I HN 0.424 nan 8.210 nan 0.000 0.394 90 D N 0.068 120.496 120.400 0.047 0.000 2.204 90 D HA -0.221 4.419 4.640 -0.000 0.000 0.189 90 D C 2.295 178.626 176.300 0.052 0.000 1.006 90 D CA 1.647 55.664 54.000 0.028 0.000 0.855 90 D CB -0.493 40.287 40.800 -0.033 0.000 0.946 90 D HN 0.299 nan 8.370 nan 0.000 0.448 91 L N -1.072 120.159 121.223 0.013 0.000 1.943 91 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 91 L C 2.513 179.378 176.870 -0.009 0.000 1.074 91 L CA 1.434 56.253 54.840 -0.036 0.000 0.759 91 L CB -0.744 41.226 42.059 -0.148 0.000 0.888 91 L HN 0.234 nan 8.230 nan 0.000 0.433 92 W N 0.272 121.590 121.300 0.030 0.000 2.296 92 W HA -0.280 4.380 4.660 -0.000 0.000 0.296 92 W C 2.850 179.380 176.519 0.019 0.000 1.220 92 W CA 1.540 58.896 57.345 0.018 0.000 1.223 92 W CB -0.351 29.106 29.460 -0.005 0.000 1.139 92 W HN 0.120 nan 8.180 nan 0.000 0.534 93 S N -1.126 114.716 115.700 0.236 0.000 2.335 93 S HA -0.269 4.201 4.470 -0.000 0.000 0.217 93 S C 1.431 176.098 174.600 0.111 0.000 1.032 93 S CA 1.324 59.617 58.200 0.155 0.000 0.985 93 S CB -1.168 62.102 63.200 0.116 0.000 0.896 93 S HN 0.413 nan 8.310 nan 0.000 0.445 94 Y N 3.391 123.690 120.300 -0.001 0.000 2.139 94 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 94 Y C 1.816 177.693 175.900 -0.038 0.000 1.179 94 Y CA 1.956 60.040 58.100 -0.026 0.000 1.161 94 Y CB -0.762 37.668 38.460 -0.050 0.000 0.970 94 Y HN 0.192 nan 8.280 nan 0.000 0.511 95 N N 0.452 119.091 118.700 -0.102 0.000 2.149 95 N HA -0.185 4.554 4.740 -0.000 0.000 0.188 95 N C 1.884 177.296 175.510 -0.163 0.000 1.019 95 N CA 1.657 54.576 53.050 -0.218 0.000 0.857 95 N CB -0.633 37.713 38.487 -0.235 0.000 0.997 95 N HN 0.587 nan 8.380 nan 0.000 0.426 96 A N 0.792 123.590 122.820 -0.038 0.000 1.843 96 A HA -0.001 4.319 4.320 -0.000 0.000 0.213 96 A C 1.573 179.111 177.584 -0.076 0.000 1.202 96 A CA 0.657 52.693 52.037 -0.001 0.000 0.607 96 A CB -0.369 18.677 19.000 0.078 0.000 0.847 96 A HN 0.093 nan 8.150 nan 0.000 0.445 97 E N -0.745 119.402 120.200 -0.088 0.000 2.412 97 E HA -0.010 4.340 4.350 -0.000 0.000 0.207 97 E C 0.555 177.049 176.600 -0.176 0.000 1.252 97 E CA 0.415 56.757 56.400 -0.097 0.000 1.004 97 E CB -0.189 29.479 29.700 -0.053 0.000 1.027 97 E HN 0.569 nan 8.360 nan 0.000 0.517 98 L N -1.520 119.577 121.223 -0.210 0.000 2.481 98 L HA -0.014 4.326 4.340 -0.000 0.000 0.253 98 L C 1.476 178.256 176.870 -0.151 0.000 1.071 98 L CA 0.026 54.729 54.840 -0.228 0.000 1.189 98 L CB -0.210 41.594 42.059 -0.425 0.000 2.356 98 L HN 0.095 nan 8.230 nan 0.000 0.545 99 L N 0.625 121.764 121.223 -0.139 0.000 2.137 99 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 99 L C 2.205 179.039 176.870 -0.060 0.000 1.085 99 L CA 2.734 57.523 54.840 -0.084 0.000 0.760 99 L CB -0.643 41.388 42.059 -0.047 0.000 0.893 99 L HN 0.365 nan 8.230 nan 0.000 0.434 100 V N -2.502 117.377 119.914 -0.057 0.000 2.231 100 V HA -0.071 4.049 4.120 -0.000 0.000 0.240 100 V C 2.594 178.667 176.094 -0.035 0.000 1.039 100 V CA 1.380 63.659 62.300 -0.035 0.000 0.998 100 V CB -2.034 29.772 31.823 -0.029 0.000 0.639 100 V HN 0.403 nan 8.190 nan 0.000 0.451 101 A N 0.835 123.626 122.820 -0.048 0.000 1.969 101 A HA -0.206 4.114 4.320 -0.000 0.000 0.223 101 A C 2.226 179.794 177.584 -0.027 0.000 1.218 101 A CA 2.846 54.860 52.037 -0.038 0.000 0.667 101 A CB -0.860 18.109 19.000 -0.051 0.000 0.826 101 A HN 0.634 nan 8.150 nan 0.000 0.472 102 L N -1.890 119.308 121.223 -0.040 0.000 1.984 102 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 102 L C 2.550 179.416 176.870 -0.007 0.000 1.111 102 L CA 0.926 55.748 54.840 -0.031 0.000 0.770 102 L CB -1.140 40.881 42.059 -0.063 0.000 0.900 102 L HN 0.321 nan 8.230 nan 0.000 0.441 103 E N 0.576 120.758 120.200 -0.030 0.000 2.217 103 E HA -0.328 4.022 4.350 -0.000 0.000 0.219 103 E C 1.784 178.424 176.600 0.067 0.000 1.070 103 E CA 2.071 58.473 56.400 0.003 0.000 0.889 103 E CB -0.607 29.088 29.700 -0.009 0.000 0.768 103 E HN 0.415 nan 8.360 nan 0.000 0.465 104 N N 0.418 119.138 118.700 0.033 0.000 2.022 104 N HA -0.176 4.564 4.740 -0.000 0.000 0.194 104 N C 1.830 177.361 175.510 0.036 0.000 1.057 104 N CA 1.728 54.797 53.050 0.032 0.000 0.849 104 N CB -0.444 38.049 38.487 0.009 0.000 1.044 104 N HN 0.133 nan 8.380 nan 0.000 0.424 105 Q N -0.276 119.541 119.800 0.027 0.000 2.096 105 Q HA -0.256 4.084 4.340 -0.000 0.000 0.208 105 Q C 1.919 177.938 176.000 0.032 0.000 0.993 105 Q CA 1.819 57.633 55.803 0.019 0.000 0.862 105 Q CB -0.414 28.334 28.738 0.016 0.000 0.915 105 Q HN 0.603 nan 8.270 nan 0.000 0.416 106 H N -1.130 117.912 119.070 -0.047 0.000 2.547 106 H HA 0.044 4.600 4.556 -0.000 0.000 0.272 106 H C 1.117 176.414 175.328 -0.052 0.000 0.989 106 H CA 1.508 57.519 56.048 -0.062 0.000 1.214 106 H CB 0.245 29.972 29.762 -0.059 0.000 1.389 106 H HN 0.319 nan 8.280 nan 0.000 0.577 107 T N 1.125 115.713 114.554 0.056 0.000 2.821 107 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 107 T C 2.273 176.917 174.700 -0.093 0.000 1.046 107 T CA 1.036 63.142 62.100 0.009 0.000 1.139 107 T CB 0.093 68.994 68.868 0.054 0.000 0.871 107 T HN 0.271 nan 8.240 nan 0.000 0.454 108 I N 1.658 122.177 120.570 -0.086 0.000 2.072 108 I HA -0.161 4.009 4.170 -0.000 0.000 0.235 108 I C 1.869 177.894 176.117 -0.153 0.000 1.058 108 I CA 1.300 62.544 61.300 -0.094 0.000 1.320 108 I CB -0.328 37.634 38.000 -0.064 0.000 1.047 108 I HN 0.184 nan 8.210 nan 0.000 0.397 109 D N 1.132 121.405 120.400 -0.211 0.000 2.420 109 D HA -0.132 4.508 4.640 -0.000 0.000 0.233 109 D C 1.788 177.832 176.300 -0.426 0.000 1.017 109 D CA 0.586 54.404 54.000 -0.302 0.000 0.951 109 D CB -0.035 40.564 40.800 -0.334 0.000 0.877 109 D HN 0.291 nan 8.370 nan 0.000 0.528 110 L N 0.928 121.937 121.223 -0.356 0.000 2.463 110 L HA -0.006 4.334 4.340 -0.000 0.000 0.219 110 L C 1.871 178.688 176.870 -0.089 0.000 1.088 110 L CA 1.092 55.744 54.840 -0.313 0.000 0.849 110 L CB -0.281 41.561 42.059 -0.362 0.000 1.012 110 L HN 0.028 nan 8.230 nan 0.000 0.468 111 T N -4.269 110.266 114.554 -0.031 0.000 3.021 111 T HA -0.081 4.269 4.350 -0.000 0.000 0.245 111 T C 1.311 176.072 174.700 0.101 0.000 1.028 111 T CA 0.658 62.816 62.100 0.096 0.000 1.139 111 T CB -0.369 68.529 68.868 0.050 0.000 0.884 111 T HN 0.152 nan 8.240 nan 0.000 0.457 112 D N 1.374 121.790 120.400 0.026 0.000 2.368 112 D HA 0.063 4.703 4.640 -0.000 0.000 0.250 112 D C 1.711 178.133 176.300 0.203 0.000 1.142 112 D CA 0.527 54.563 54.000 0.060 0.000 0.925 112 D CB -0.208 40.600 40.800 0.013 0.000 0.896 112 D HN 0.432 nan 8.370 nan 0.000 0.525 113 S N -0.693 115.125 115.700 0.197 0.000 2.694 113 S HA -0.020 4.449 4.470 -0.000 0.000 0.225 113 S C 1.700 176.456 174.600 0.260 0.000 1.012 113 S CA -0.119 58.347 58.200 0.444 0.000 0.896 113 S CB -0.129 63.128 63.200 0.094 0.000 0.838 113 S HN 0.103 nan 8.310 nan 0.000 0.604 114 E N 1.160 121.439 120.200 0.131 0.000 2.233 114 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 114 E C 1.673 178.160 176.600 -0.189 0.000 1.004 114 E CA 1.043 57.438 56.400 -0.008 0.000 0.819 114 E CB -0.484 29.248 29.700 0.054 0.000 0.738 114 E HN 0.484 nan 8.360 nan 0.000 0.478 115 M N 1.193 120.719 119.600 -0.124 0.000 2.153 115 M HA -0.094 4.386 4.480 -0.000 0.000 0.257 115 M C 1.565 177.881 176.300 0.026 0.000 1.107 115 M CA 1.540 56.758 55.300 -0.136 0.000 1.109 115 M CB -0.676 31.904 32.600 -0.035 0.000 1.240 115 M HN -0.123 nan 8.290 nan 0.000 0.436 116 N N 0.047 118.789 118.700 0.070 0.000 2.788 116 N HA -0.132 4.608 4.740 -0.000 0.000 0.202 116 N C -0.141 175.390 175.510 0.034 0.000 1.305 116 N CA 0.904 54.020 53.050 0.109 0.000 0.968 116 N CB -0.128 38.292 38.487 -0.112 0.000 1.046 116 N HN 0.340 nan 8.380 nan 0.000 0.449 117 K N -1.170 119.238 120.400 0.013 0.000 2.589 117 K HA 0.142 4.462 4.320 -0.000 0.000 0.198 117 K C -0.126 176.439 176.600 -0.059 0.000 1.114 117 K CA -0.067 56.193 56.287 -0.045 0.000 1.070 117 K CB 0.658 33.156 32.500 -0.004 0.000 0.860 117 K HN 0.039 nan 8.250 nan 0.000 0.536 118 L N -0.509 120.692 121.223 -0.036 0.000 2.664 118 L HA 0.219 4.559 4.340 -0.000 0.000 0.198 118 L C 1.461 178.350 176.870 0.031 0.000 1.057 118 L CA 0.526 55.343 54.840 -0.040 0.000 0.871 118 L CB -0.189 41.791 42.059 -0.131 0.000 1.364 118 L HN 0.152 nan 8.230 nan 0.000 0.483 119 F N 0.438 120.432 119.950 0.073 0.000 2.216 119 F HA -0.053 4.474 4.527 -0.000 0.000 0.300 119 F C 1.758 177.678 175.800 0.200 0.000 1.085 119 F CA 1.390 59.520 58.000 0.217 0.000 1.326 119 F CB -0.418 38.764 39.000 0.304 0.000 1.027 119 F HN 0.043 nan 8.300 nan 0.000 0.497 120 E N 1.004 120.691 120.200 -0.854 0.000 2.485 120 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 120 E C 1.568 177.951 176.600 -0.361 0.000 1.098 120 E CA 0.164 56.052 56.400 -0.854 0.000 0.878 120 E CB -0.211 29.207 29.700 -0.470 0.000 0.939 120 E HN 0.582 nan 8.360 nan 0.000 0.503 121 K N -0.394 119.871 120.400 -0.226 0.000 2.312 121 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 121 K C 1.998 178.555 176.600 -0.072 0.000 1.121 121 K CA 1.227 57.451 56.287 -0.105 0.000 0.923 121 K CB -0.137 32.333 32.500 -0.049 0.000 1.162 121 K HN 0.120 nan 8.250 nan 0.000 0.478 122 T N 0.133 114.649 114.554 -0.064 0.000 2.635 122 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 122 T C 1.581 176.261 174.700 -0.034 0.000 1.040 122 T CA 0.752 62.797 62.100 -0.093 0.000 1.156 122 T CB -0.373 68.345 68.868 -0.249 0.000 0.863 122 T HN 0.016 nan 8.240 nan 0.000 0.430 123 R N 1.552 122.059 120.500 0.013 0.000 5.015 123 R HA 0.224 4.564 4.340 -0.000 0.000 0.181 123 R C 0.901 177.187 176.300 -0.024 0.000 2.160 123 R CA 0.239 56.389 56.100 0.083 0.000 1.752 123 R CB -0.358 29.953 30.300 0.017 0.000 1.324 123 R HN 0.487 nan 8.270 nan 0.000 0.820 124 R N -1.122 119.381 120.500 0.005 0.000 3.892 124 R HA -0.046 4.294 4.340 -0.000 0.000 0.051 124 R C 1.368 177.703 176.300 0.059 0.000 0.775 124 R CA 0.674 56.774 56.100 0.000 0.000 2.306 124 R CB -0.120 30.163 30.300 -0.028 0.000 1.401 124 R HN 0.336 nan 8.270 nan 0.000 0.457 125 Q N 1.727 121.580 119.800 0.087 0.000 2.541 125 Q HA 0.059 4.399 4.340 -0.000 0.000 0.215 125 Q C -0.350 175.843 176.000 0.321 0.000 0.977 125 Q CA 0.857 56.766 55.803 0.176 0.000 0.934 125 Q CB -0.131 28.686 28.738 0.132 0.000 0.988 125 Q HN 0.253 nan 8.270 nan 0.000 0.521 126 L N -2.894 118.474 121.223 0.242 0.000 2.482 126 L HA 0.543 4.883 4.340 -0.000 0.000 0.269 126 L C 0.007 176.932 176.870 0.091 0.000 0.967 126 L CA -1.003 54.023 54.840 0.309 0.000 0.851 126 L CB 1.640 43.931 42.059 0.387 0.000 1.242 126 L HN -0.206 nan 8.230 nan 0.000 0.404 127 R N 1.038 121.471 120.500 -0.112 0.000 1.240 127 R HA 0.160 4.500 4.340 -0.000 0.000 0.091 127 R C 0.416 176.708 176.300 -0.014 0.000 0.586 127 R CA 0.789 56.779 56.100 -0.182 0.000 1.956 127 R CB -0.008 30.055 30.300 -0.394 0.000 0.524 127 R HN 0.729 nan 8.270 nan 0.000 0.749 128 E N 1.430 121.621 120.200 -0.016 0.000 2.494 128 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 128 E C 0.951 177.531 176.600 -0.033 0.000 1.074 128 E CA 0.185 56.578 56.400 -0.012 0.000 0.867 128 E CB -0.309 29.382 29.700 -0.015 0.000 0.924 128 E HN 0.332 nan 8.360 nan 0.000 0.502 129 N N 1.406 120.172 118.700 0.110 0.000 2.519 129 N HA -0.023 4.717 4.740 -0.000 0.000 0.186 129 N C 0.254 175.957 175.510 0.322 0.000 1.062 129 N CA 0.964 54.173 53.050 0.266 0.000 0.910 129 N CB 0.234 38.940 38.487 0.364 0.000 0.958 129 N HN 0.219 nan 8.380 nan 0.000 0.445 130 A N -1.244 121.742 122.820 0.277 0.000 2.519 130 A HA 0.412 4.732 4.320 -0.000 0.000 0.298 130 A C -1.769 176.052 177.584 0.396 0.000 0.963 130 A CA -0.821 51.502 52.037 0.476 0.000 0.624 130 A CB 0.717 20.010 19.000 0.489 0.000 1.356 130 A HN -0.052 nan 8.150 nan 0.000 0.441 131 E N 0.714 121.124 120.200 0.351 0.000 2.308 131 E HA 0.302 4.652 4.350 -0.000 0.000 0.275 131 E C -0.740 175.693 176.600 -0.277 0.000 0.890 131 E CA -0.482 55.968 56.400 0.082 0.000 0.754 131 E CB 1.859 31.602 29.700 0.072 0.000 1.207 131 E HN 0.785 nan 8.360 nan 0.000 0.426 132 E N 5.195 124.819 120.200 -0.959 0.000 2.558 132 E HA -0.120 4.229 4.350 -0.000 0.000 0.235 132 E C 0.295 176.613 176.600 -0.470 0.000 1.217 132 E CA 0.019 55.714 56.400 -1.175 0.000 0.955 132 E CB -0.228 28.832 29.700 -1.068 0.000 1.027 132 E HN 0.450 nan 8.360 nan 0.000 0.491 133 M N 6.015 125.461 119.600 -0.256 0.000 2.631 133 M HA -0.181 4.299 4.480 -0.000 0.000 0.447 133 M C 0.998 177.199 176.300 -0.166 0.000 1.698 133 M CA 1.407 56.627 55.300 -0.134 0.000 1.020 133 M CB -0.590 31.974 32.600 -0.061 0.000 2.080 133 M HN 0.835 nan 8.290 nan 0.000 0.500 134 G N 4.217 112.927 108.800 -0.151 0.000 3.099 134 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.331 134 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.331 134 G C -0.155 174.594 174.900 -0.251 0.000 1.216 134 G CA 0.693 45.700 45.100 -0.154 0.000 0.977 134 G HN 0.976 nan 8.290 nan 0.000 0.600 135 N N 0.684 119.207 118.700 -0.295 0.000 2.902 135 N HA 0.490 5.230 4.740 -0.000 0.000 0.268 135 N C 1.100 176.365 175.510 -0.408 0.000 1.450 135 N CA 0.453 53.209 53.050 -0.490 0.000 0.819 135 N CB 1.030 39.196 38.487 -0.535 0.000 1.540 135 N HN 2.048 nan 8.380 nan 0.000 0.545 136 G N -0.219 108.256 108.800 -0.542 0.000 5.206 136 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.328 136 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.328 136 G C 0.047 174.916 174.900 -0.053 0.000 1.382 136 G CA 0.852 45.815 45.100 -0.229 0.000 0.994 136 G HN 0.813 nan 8.290 nan 0.000 0.800 137 C N 0.603 119.896 119.300 -0.012 0.000 2.328 137 C HA 0.822 5.282 4.460 -0.000 0.000 0.378 137 C C 0.802 175.830 174.990 0.063 0.000 1.249 137 C CA -0.702 58.392 59.018 0.128 0.000 2.204 137 C CB 0.603 28.405 27.740 0.104 0.000 2.218 137 C HN 0.395 nan 8.230 nan 0.000 0.564 138 F N 0.631 120.619 119.950 0.063 0.000 2.377 138 F HA 0.537 5.064 4.527 -0.000 0.000 0.335 138 F C 0.288 176.120 175.800 0.053 0.000 1.099 138 F CA -0.289 57.753 58.000 0.071 0.000 1.072 138 F CB 0.874 39.934 39.000 0.100 0.000 1.417 138 F HN 0.381 nan 8.300 nan 0.000 0.495 139 K N 1.496 122.049 120.400 0.255 0.000 2.615 139 K HA 0.528 4.848 4.320 -0.000 0.000 0.249 139 K C -2.074 174.664 176.600 0.230 0.000 0.977 139 K CA -0.162 56.212 56.287 0.145 0.000 0.833 139 K CB 0.738 33.266 32.500 0.047 0.000 1.208 139 K HN 0.347 nan 8.250 nan 0.000 0.443 140 I N 4.319 124.989 120.570 0.166 0.000 2.607 140 I HA 0.340 4.510 4.170 -0.000 0.000 0.305 140 I C 0.144 176.362 176.117 0.167 0.000 0.995 140 I CA -0.488 60.974 61.300 0.270 0.000 1.148 140 I CB 1.282 39.415 38.000 0.222 0.000 1.323 140 I HN 0.663 nan 8.210 nan 0.000 0.461 141 Y N 1.046 121.509 120.300 0.272 0.000 2.507 141 Y HA 0.204 4.754 4.550 -0.000 0.000 0.263 141 Y C 0.537 176.468 175.900 0.051 0.000 1.093 141 Y CA -0.027 58.154 58.100 0.135 0.000 1.285 141 Y CB -0.278 38.222 38.460 0.068 0.000 1.115 141 Y HN 0.464 nan 8.280 nan 0.000 0.533 142 H N -0.426 118.785 119.070 0.234 0.000 2.495 142 H HA 0.359 4.915 4.556 -0.000 0.000 0.350 142 H C -0.009 175.407 175.328 0.146 0.000 1.202 142 H CA -1.018 55.120 56.048 0.148 0.000 1.322 142 H CB 0.629 30.510 29.762 0.198 0.000 1.544 142 H HN -0.316 nan 8.280 nan 0.000 0.565 143 K N 0.860 121.404 120.400 0.240 0.000 2.518 143 K HA 0.193 4.513 4.320 -0.000 0.000 0.244 143 K C -0.790 175.931 176.600 0.202 0.000 1.232 143 K CA -0.150 56.235 56.287 0.162 0.000 1.189 143 K CB -0.380 32.176 32.500 0.094 0.000 1.737 143 K HN 0.444 nan 8.250 nan 0.000 0.333 144 c N 2.526 121.253 118.600 0.211 0.000 2.605 144 c HA 0.297 4.867 4.570 -0.000 0.000 0.404 144 c C 0.124 174.224 174.090 0.018 0.000 1.284 144 c CA -0.268 56.141 56.329 0.133 0.000 2.199 144 c CB -0.380 42.175 42.510 0.075 0.000 2.647 144 c HN 0.894 nan 8.230 nan 0.000 0.604 145 D N 3.993 124.372 120.400 -0.034 0.000 2.714 145 D HA 0.174 4.814 4.640 -0.000 0.000 0.278 145 D C 0.739 176.941 176.300 -0.164 0.000 1.102 145 D CA -0.420 53.520 54.000 -0.100 0.000 1.108 145 D CB 0.179 40.948 40.800 -0.051 0.000 1.444 145 D HN 0.584 nan 8.370 nan 0.000 0.568 146 N N 0.803 119.380 118.700 -0.204 0.000 2.089 146 N HA -0.324 4.416 4.740 -0.000 0.000 0.198 146 N C 1.641 177.093 175.510 -0.097 0.000 1.017 146 N CA 2.529 55.471 53.050 -0.182 0.000 0.880 146 N CB -1.132 37.289 38.487 -0.110 0.000 1.042 146 N HN 0.514 nan 8.380 nan 0.000 0.446 147 A N 0.811 123.589 122.820 -0.070 0.000 1.841 147 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 147 A C 2.874 180.415 177.584 -0.072 0.000 1.195 147 A CA 1.654 53.661 52.037 -0.050 0.000 0.611 147 A CB -1.433 17.549 19.000 -0.031 0.000 0.835 147 A HN 0.634 nan 8.150 nan 0.000 0.443 148 c N -0.203 118.349 118.600 -0.081 0.000 2.403 148 c HA -0.132 4.438 4.570 -0.000 0.000 0.279 148 c C 2.469 176.463 174.090 -0.159 0.000 1.269 148 c CA 1.064 57.318 56.329 -0.125 0.000 1.774 148 c CB -1.428 41.032 42.510 -0.084 0.000 1.993 148 c HN 0.538 nan 8.230 nan 0.000 0.496 149 I N 1.080 121.565 120.570 -0.143 0.000 2.151 149 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 149 I C 2.209 178.231 176.117 -0.159 0.000 1.080 149 I CA 1.728 62.932 61.300 -0.159 0.000 1.339 149 I CB -1.729 36.207 38.000 -0.105 0.000 1.039 149 I HN 0.401 nan 8.210 nan 0.000 0.409 150 E N 1.234 121.375 120.200 -0.099 0.000 2.452 150 E HA -0.127 4.223 4.350 -0.000 0.000 0.209 150 E C 1.628 178.178 176.600 -0.083 0.000 1.228 150 E CA 0.605 56.962 56.400 -0.071 0.000 0.968 150 E CB -0.235 29.443 29.700 -0.037 0.000 0.947 150 E HN 0.595 nan 8.360 nan 0.000 0.564 151 S N -0.971 114.650 115.700 -0.131 0.000 2.289 151 S HA 0.010 4.480 4.470 -0.000 0.000 0.193 151 S C 1.913 176.441 174.600 -0.120 0.000 1.002 151 S CA 0.438 58.581 58.200 -0.095 0.000 0.951 151 S CB -0.631 62.499 63.200 -0.117 0.000 0.920 151 S HN 0.292 nan 8.310 nan 0.000 0.502 152 I N 1.839 122.245 120.570 -0.273 0.000 2.226 152 I HA -0.075 4.095 4.170 -0.000 0.000 0.245 152 I C 2.593 178.554 176.117 -0.261 0.000 1.100 152 I CA 1.207 62.325 61.300 -0.304 0.000 1.374 152 I CB -0.338 37.349 38.000 -0.522 0.000 1.057 152 I HN 0.254 nan 8.210 nan 0.000 0.413 153 R N 1.274 121.552 120.500 -0.370 0.000 3.457 153 R HA -0.094 4.246 4.340 -0.000 0.000 0.218 153 R C 0.316 176.612 176.300 -0.007 0.000 1.833 153 R CA 0.504 56.484 56.100 -0.201 0.000 1.554 153 R CB -0.376 29.791 30.300 -0.222 0.000 1.143 153 R HN 0.349 nan 8.270 nan 0.000 0.557 154 N N -2.041 116.654 118.700 -0.008 0.000 1.855 154 N HA -0.018 4.722 4.740 -0.000 0.000 0.227 154 N C 0.151 175.670 175.510 0.016 0.000 1.470 154 N CA 0.772 53.832 53.050 0.018 0.000 0.703 154 N CB 0.312 38.799 38.487 0.000 0.000 1.030 154 N HN 0.194 nan 8.380 nan 0.000 0.600 155 G N 0.809 109.614 108.800 0.009 0.000 2.203 155 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 155 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 155 G C 0.117 175.034 174.900 0.028 0.000 1.012 155 G CA 1.045 46.159 45.100 0.024 0.000 0.749 155 G HN 0.721 nan 8.290 nan 0.000 0.512 156 T N -2.221 112.346 114.554 0.022 0.000 3.383 156 T HA 0.522 4.872 4.350 -0.000 0.000 0.324 156 T C -0.593 174.140 174.700 0.054 0.000 1.822 156 T CA -0.623 61.485 62.100 0.013 0.000 1.424 156 T CB 0.605 69.467 68.868 -0.010 0.000 1.093 156 T HN 0.619 nan 8.240 nan 0.000 0.748 157 Y N 1.172 121.411 120.300 -0.100 0.000 2.354 157 Y HA 0.426 4.975 4.550 -0.000 0.000 0.330 157 Y C -1.327 174.525 175.900 -0.080 0.000 1.011 157 Y CA -1.568 56.461 58.100 -0.119 0.000 1.099 157 Y CB 1.664 40.049 38.460 -0.126 0.000 1.179 157 Y HN 0.292 nan 8.280 nan 0.000 0.442 158 D N 4.280 124.269 120.400 -0.685 0.000 2.396 158 D HA 0.082 4.722 4.640 -0.000 0.000 0.225 158 D C 0.625 176.513 176.300 -0.685 0.000 1.121 158 D CA -0.023 53.651 54.000 -0.542 0.000 0.853 158 D CB 0.477 41.087 40.800 -0.317 0.000 1.043 158 D HN 0.880 nan 8.370 nan 0.000 0.500 159 H N 1.123 119.957 119.070 -0.393 0.000 2.547 159 H HA 0.081 4.637 4.556 -0.000 0.000 0.266 159 H C 0.150 175.421 175.328 -0.094 0.000 0.988 159 H CA 0.410 56.337 56.048 -0.201 0.000 1.147 159 H CB 0.301 30.061 29.762 -0.004 0.000 1.365 159 H HN 0.209 nan 8.280 nan 0.000 0.589 160 D N 0.317 120.544 120.400 -0.288 0.000 2.584 160 D HA -0.022 4.618 4.640 -0.000 0.000 0.254 160 D C 2.118 178.374 176.300 -0.074 0.000 1.085 160 D CA 0.799 54.705 54.000 -0.157 0.000 0.971 160 D CB -0.313 40.330 40.800 -0.261 0.000 1.103 160 D HN 0.176 nan 8.370 nan 0.000 0.453 161 V N 0.000 119.852 119.914 -0.103 0.000 2.216 161 V HA -0.222 3.898 4.120 -0.000 0.000 0.243 161 V C 0.888 176.996 176.094 0.023 0.000 1.044 161 V CA 1.164 63.442 62.300 -0.037 0.000 0.995 161 V CB -0.547 31.250 31.823 -0.043 0.000 0.633 161 V HN 0.263 nan 8.190 nan 0.000 0.446 162 Y N 1.642 121.850 120.300 -0.154 0.000 2.604 162 Y HA 0.165 4.715 4.550 -0.000 0.000 0.341 162 Y C 1.446 177.354 175.900 0.015 0.000 1.249 162 Y CA 0.398 58.449 58.100 -0.083 0.000 1.926 162 Y CB -0.418 37.908 38.460 -0.222 0.000 1.941 162 Y HN 0.113 nan 8.280 nan 0.000 0.426 163 R N 0.762 121.320 120.500 0.096 0.000 2.507 163 R HA 0.042 4.382 4.340 -0.000 0.000 0.230 163 R C 1.543 177.903 176.300 0.100 0.000 0.897 163 R CA 1.007 57.217 56.100 0.182 0.000 1.006 163 R CB 0.112 30.472 30.300 0.100 0.000 1.341 163 R HN 0.676 nan 8.270 nan 0.000 0.604 164 D N 0.964 121.348 120.400 -0.026 0.000 2.978 164 D HA -0.289 4.351 4.640 -0.000 0.000 0.235 164 D C -0.108 176.095 176.300 -0.161 0.000 1.081 164 D CA 1.599 55.535 54.000 -0.107 0.000 0.925 164 D CB -0.666 40.044 40.800 -0.151 0.000 1.070 164 D HN 0.062 nan 8.370 nan 0.000 0.494 165 E N 1.269 121.259 120.200 -0.350 0.000 1.939 165 E HA 0.347 4.696 4.350 -0.000 0.000 0.259 165 E C 0.218 176.687 176.600 -0.218 0.000 1.259 165 E CA 0.388 56.596 56.400 -0.320 0.000 0.971 165 E CB 0.715 30.131 29.700 -0.473 0.000 1.055 165 E HN 0.491 nan 8.360 nan 0.000 0.420 166 A N 3.435 126.167 122.820 -0.146 0.000 2.899 166 A HA 0.190 4.510 4.320 -0.000 0.000 0.209 166 A C 1.795 179.272 177.584 -0.178 0.000 2.128 166 A CA 0.169 52.123 52.037 -0.139 0.000 1.768 166 A CB -0.871 18.105 19.000 -0.041 0.000 1.238 166 A HN 0.539 nan 8.150 nan 0.000 0.375 167 L N 0.274 121.427 121.223 -0.117 0.000 2.030 167 L HA -0.349 3.991 4.340 -0.000 0.000 0.222 167 L C 1.654 178.268 176.870 -0.427 0.000 1.082 167 L CA 2.851 57.500 54.840 -0.319 0.000 0.785 167 L CB -2.133 39.711 42.059 -0.359 0.000 0.895 167 L HN 0.727 nan 8.230 nan 0.000 0.439 168 N N 1.583 120.139 118.700 -0.240 0.000 0.904 168 N HA -0.374 4.366 4.740 -0.000 0.000 0.161 168 N C 1.059 176.542 175.510 -0.045 0.000 0.269 168 N CA 2.294 55.265 53.050 -0.132 0.000 0.873 168 N CB -1.414 37.044 38.487 -0.048 0.000 1.735 168 N HN 0.449 nan 8.380 nan 0.000 0.851 169 N N 0.617 119.386 118.700 0.114 0.000 2.484 169 N HA -0.158 4.582 4.740 -0.000 0.000 0.193 169 N C 1.168 176.813 175.510 0.225 0.000 1.033 169 N CA 0.854 53.987 53.050 0.138 0.000 0.906 169 N CB -0.272 38.262 38.487 0.079 0.000 0.947 169 N HN 0.388 nan 8.380 nan 0.000 0.448 170 R N 0.519 121.214 120.500 0.325 0.000 1.240 170 R HA -0.042 4.298 4.340 -0.000 0.000 0.091 170 R C 1.918 178.366 176.300 0.247 0.000 0.586 170 R CA 1.124 57.448 56.100 0.375 0.000 1.956 170 R CB -0.727 29.834 30.300 0.436 0.000 0.524 170 R HN 0.285 nan 8.270 nan 0.000 0.749 171 F N 0.103 120.096 119.950 0.072 0.000 2.743 171 F HA 0.208 4.735 4.527 -0.000 0.000 0.297 171 F C 2.091 177.910 175.800 0.032 0.000 1.131 171 F CA -0.023 58.002 58.000 0.042 0.000 1.426 171 F CB -0.660 38.356 39.000 0.027 0.000 1.116 171 F HN 0.071 nan 8.300 nan 0.000 0.583 172 Q N 2.121 121.629 119.800 -0.486 0.000 2.079 172 Q HA 0.041 4.380 4.340 -0.000 0.000 0.200 172 Q C 0.977 176.895 176.000 -0.138 0.000 0.974 172 Q CA 1.170 56.760 55.803 -0.354 0.000 0.840 172 Q CB -0.457 28.027 28.738 -0.423 0.000 0.898 172 Q HN 0.712 nan 8.270 nan 0.000 0.430 173 I N 0.656 121.175 120.570 -0.086 0.000 2.710 173 I HA 0.038 4.207 4.170 -0.000 0.000 0.286 173 I C -0.121 175.986 176.117 -0.016 0.000 1.181 173 I CA -0.765 60.511 61.300 -0.039 0.000 1.430 173 I CB 0.271 38.259 38.000 -0.019 0.000 1.367 173 I HN 0.059 nan 8.210 nan 0.000 0.577 174 K N 4.363 124.754 120.400 -0.015 0.000 2.538 174 K HA 0.156 4.476 4.320 -0.000 0.000 0.264 174 K C 0.183 176.787 176.600 0.007 0.000 1.010 174 K CA 0.662 56.946 56.287 -0.005 0.000 1.107 174 K CB -0.818 31.678 32.500 -0.006 0.000 0.780 174 K HN 1.151 nan 8.250 nan 0.000 0.466 175 G N 0.000 108.807 108.800 0.012 0.000 5.446 175 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 175 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 175 G CA 0.000 45.111 45.100 0.019 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925