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 1j2q_1_N DATA FIRST_RESID 1 DATA SEQUENCE TTTVGLVCKD GVVMATEKRA TMGNFIASKA AKKIYQIADR MAMTTAGSVG DATA SEQUENCE DAQFLARIIK IEANLYEIRR ERKPTVRAIA TLTSNLLNSY RYFPYLVQLL DATA SEQUENCE IGGIDEGKSI YSIDPIGGAI KDIVAXTGSG SLTAYGVLED RFTPEIGVDE DATA SEQUENCE AVELAVRAIY SAMKRDSASG DGIDVVKITE DEFYQYSEVE QILAKFRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.699 174.700 -0.001 0.000 1.109 1 T CA 0.000 62.101 62.100 0.001 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 T N 1.568 116.118 114.554 -0.008 0.000 3.435 2 T HA 0.683 5.033 4.350 -0.000 0.000 0.344 2 T C -1.346 173.338 174.700 -0.027 0.000 1.211 2 T CA -0.059 62.030 62.100 -0.018 0.000 1.104 2 T CB 1.265 70.118 68.868 -0.025 0.000 1.196 2 T HN 1.033 nan 8.240 nan 0.000 0.471 3 T N 1.376 115.908 114.554 -0.037 0.000 2.912 3 T HA 0.806 5.156 4.350 -0.000 0.000 0.299 3 T C -0.311 174.339 174.700 -0.083 0.000 1.052 3 T CA -0.294 61.781 62.100 -0.043 0.000 0.996 3 T CB 1.305 70.164 68.868 -0.015 0.000 1.070 3 T HN 1.328 nan 8.240 nan 0.000 0.465 4 V N -0.696 119.164 119.914 -0.091 0.000 3.074 4 V HA 1.074 5.194 4.120 -0.000 0.000 0.314 4 V C -0.011 176.024 176.094 -0.097 0.000 1.117 4 V CA -0.642 61.577 62.300 -0.136 0.000 1.014 4 V CB 1.563 33.296 31.823 -0.150 0.000 1.057 4 V HN 1.534 nan 8.190 nan 0.000 0.438 5 G N 2.420 111.151 108.800 -0.116 0.000 2.739 5 G HA2 0.660 4.620 3.960 -0.000 0.000 0.292 5 G HA3 0.660 4.620 3.960 -0.000 0.000 0.292 5 G C -1.384 173.456 174.900 -0.100 0.000 1.444 5 G CA -0.674 44.380 45.100 -0.076 0.000 1.144 5 G HN 1.443 nan 8.290 nan 0.000 0.550 6 L N 0.738 121.925 121.223 -0.059 0.000 2.431 6 L HA 0.857 5.197 4.340 -0.000 0.000 0.266 6 L C -0.088 176.802 176.870 0.033 0.000 0.978 6 L CA -1.492 53.314 54.840 -0.056 0.000 0.822 6 L CB 1.969 44.019 42.059 -0.015 0.000 1.310 6 L HN 0.464 nan 8.230 nan 0.000 0.409 7 V N -0.274 119.669 119.914 0.049 0.000 2.385 7 V HA 0.517 4.637 4.120 -0.000 0.000 0.269 7 V C 0.330 176.535 176.094 0.186 0.000 1.043 7 V CA -0.189 62.165 62.300 0.091 0.000 0.906 7 V CB 0.443 32.297 31.823 0.053 0.000 0.995 7 V HN 0.952 nan 8.190 nan 0.000 0.467 8 C N 5.157 124.539 119.300 0.138 0.000 2.352 8 C HA 0.497 4.957 4.460 -0.000 0.000 0.387 8 C C 2.013 177.046 174.990 0.071 0.000 1.294 8 C CA -0.178 58.910 59.018 0.116 0.000 2.137 8 C CB 1.552 29.343 27.740 0.084 0.000 2.146 8 C HN 1.056 nan 8.230 nan 0.000 0.559 9 K N 0.947 121.368 120.400 0.036 0.000 2.155 9 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 9 K C 0.366 176.983 176.600 0.028 0.000 1.052 9 K CA 1.897 58.198 56.287 0.024 0.000 0.948 9 K CB -0.211 32.289 32.500 0.001 0.000 0.728 9 K HN 0.807 nan 8.250 nan 0.000 0.448 10 D N 0.129 120.548 120.400 0.030 0.000 2.643 10 D HA 0.269 4.909 4.640 -0.000 0.000 0.244 10 D C 0.515 176.840 176.300 0.042 0.000 1.257 10 D CA -0.001 54.018 54.000 0.032 0.000 0.831 10 D CB 0.778 41.593 40.800 0.024 0.000 1.043 10 D HN 0.384 nan 8.370 nan 0.000 0.488 11 G N -0.993 107.837 108.800 0.050 0.000 2.302 11 G HA2 0.237 4.197 3.960 -0.000 0.000 0.264 11 G HA3 0.237 4.197 3.960 -0.000 0.000 0.264 11 G C -1.987 172.949 174.900 0.061 0.000 1.335 11 G CA -0.389 44.745 45.100 0.057 0.000 0.982 11 G HN 0.176 nan 8.290 nan 0.000 0.473 12 V N -0.490 119.459 119.914 0.059 0.000 2.841 12 V HA 0.757 4.877 4.120 -0.000 0.000 0.310 12 V C -0.415 175.699 176.094 0.033 0.000 1.090 12 V CA -0.633 61.698 62.300 0.051 0.000 0.930 12 V CB 1.907 33.765 31.823 0.058 0.000 1.014 12 V HN 0.979 nan 8.190 nan 0.000 0.425 13 V N 5.159 125.087 119.914 0.023 0.000 2.656 13 V HA 0.649 4.769 4.120 -0.000 0.000 0.307 13 V C -0.431 175.652 176.094 -0.020 0.000 1.051 13 V CA -0.452 61.847 62.300 -0.002 0.000 0.893 13 V CB 1.957 33.781 31.823 0.002 0.000 0.999 13 V HN 0.852 nan 8.190 nan 0.000 0.426 14 M N 3.398 122.975 119.600 -0.039 0.000 2.378 14 M HA 0.847 5.327 4.480 -0.000 0.000 0.289 14 M C -0.718 175.549 176.300 -0.055 0.000 1.136 14 M CA -0.389 54.889 55.300 -0.036 0.000 0.917 14 M CB 2.545 35.140 32.600 -0.008 0.000 1.669 14 M HN 0.784 nan 8.290 nan 0.000 0.461 15 A N 1.290 124.077 122.820 -0.054 0.000 2.587 15 A HA 0.999 5.319 4.320 -0.000 0.000 0.293 15 A C -0.789 176.768 177.584 -0.046 0.000 1.087 15 A CA -0.572 51.429 52.037 -0.060 0.000 0.692 15 A CB 2.036 20.992 19.000 -0.073 0.000 1.291 15 A HN 0.827 nan 8.150 nan 0.000 0.407 16 T N -1.361 113.168 114.554 -0.042 0.000 2.792 16 T HA 0.702 5.052 4.350 -0.000 0.000 0.303 16 T C -0.593 174.090 174.700 -0.028 0.000 1.310 16 T CA -0.359 61.722 62.100 -0.031 0.000 1.007 16 T CB 1.432 70.285 68.868 -0.026 0.000 1.335 16 T HN 0.954 nan 8.240 nan 0.000 0.504 17 E N 1.021 121.209 120.200 -0.020 0.000 2.700 17 E HA 0.608 4.958 4.350 -0.000 0.000 0.253 17 E C -0.015 176.572 176.600 -0.022 0.000 1.175 17 E CA -0.993 55.398 56.400 -0.015 0.000 1.010 17 E CB 0.532 30.228 29.700 -0.007 0.000 1.284 17 E HN 0.495 nan 8.360 nan 0.000 0.557 18 K N -0.205 120.182 120.400 -0.021 0.000 2.478 18 K HA 0.232 4.552 4.320 -0.000 0.000 0.205 18 K C -0.204 176.378 176.600 -0.030 0.000 1.033 18 K CA -0.236 56.035 56.287 -0.027 0.000 1.091 18 K CB 0.525 33.008 32.500 -0.028 0.000 0.844 18 K HN 0.368 nan 8.250 nan 0.000 0.507 19 R N 1.155 121.637 120.500 -0.030 0.000 2.349 19 R HA 0.485 4.825 4.340 -0.000 0.000 0.299 19 R C -1.074 175.204 176.300 -0.036 0.000 1.027 19 R CA -0.148 55.926 56.100 -0.042 0.000 0.958 19 R CB 0.943 31.216 30.300 -0.045 0.000 1.047 19 R HN 0.068 nan 8.270 nan 0.000 0.468 20 A N 2.799 125.587 122.820 -0.054 0.000 2.343 20 A HA 0.518 4.838 4.320 -0.000 0.000 0.308 20 A C -0.826 176.716 177.584 -0.069 0.000 1.092 20 A CA -0.646 51.370 52.037 -0.036 0.000 0.751 20 A CB 1.575 20.564 19.000 -0.017 0.000 1.203 20 A HN 0.826 nan 8.150 nan 0.000 0.452 21 T N -0.613 113.922 114.554 -0.031 0.000 2.906 21 T HA 0.739 5.088 4.350 -0.000 0.000 0.295 21 T C -0.434 174.300 174.700 0.057 0.000 1.075 21 T CA -0.588 61.496 62.100 -0.027 0.000 1.005 21 T CB 1.690 70.544 68.868 -0.023 0.000 1.136 21 T HN 0.762 nan 8.240 nan 0.000 0.498 22 M N 2.451 122.130 119.600 0.131 0.000 1.996 22 M HA 0.471 4.951 4.480 -0.000 0.000 0.268 22 M C 0.490 176.889 176.300 0.166 0.000 0.888 22 M CA 0.535 55.936 55.300 0.167 0.000 0.939 22 M CB -0.085 32.666 32.600 0.251 0.000 1.736 22 M HN 1.418 nan 8.290 nan 0.000 0.407 23 G N 3.944 112.803 108.800 0.098 0.000 2.527 23 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.262 23 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.262 23 G C 0.070 175.018 174.900 0.079 0.000 1.153 23 G CA 0.563 45.712 45.100 0.082 0.000 0.954 23 G HN 0.741 nan 8.290 nan 0.000 0.552 24 N N -0.088 118.669 118.700 0.094 0.000 2.299 24 N HA 0.288 5.028 4.740 -0.000 0.000 0.187 24 N C 0.465 176.036 175.510 0.102 0.000 1.099 24 N CA -0.032 53.062 53.050 0.072 0.000 0.867 24 N CB 0.321 38.844 38.487 0.061 0.000 0.974 24 N HN 0.374 nan 8.380 nan 0.000 0.477 25 F N 2.538 122.491 119.950 0.005 0.000 2.541 25 F HA 0.219 4.746 4.527 -0.000 0.000 0.378 25 F C -0.043 175.761 175.800 0.007 0.000 1.068 25 F CA -0.761 57.242 58.000 0.006 0.000 1.199 25 F CB 0.173 39.176 39.000 0.006 0.000 1.091 25 F HN -0.099 nan 8.300 nan 0.000 0.555 26 I N 8.271 128.435 120.570 -0.676 0.000 2.294 26 I HA 0.155 4.325 4.170 -0.000 0.000 0.295 26 I C 1.078 176.504 176.117 -1.152 0.000 1.098 26 I CA -0.036 60.890 61.300 -0.623 0.000 1.277 26 I CB 0.714 38.515 38.000 -0.331 0.000 1.434 26 I HN 0.877 nan 8.210 nan 0.000 0.498 27 A N 4.350 126.618 122.820 -0.920 0.000 2.021 27 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 27 A C 1.085 178.527 177.584 -0.237 0.000 1.163 27 A CA 0.678 52.348 52.037 -0.611 0.000 0.676 27 A CB 0.174 19.157 19.000 -0.029 0.000 0.818 27 A HN 0.590 nan 8.150 nan 0.000 0.453 28 S N -1.533 114.052 115.700 -0.192 0.000 2.536 28 S HA 0.482 4.952 4.470 -0.000 0.000 0.271 28 S C -0.208 174.337 174.600 -0.092 0.000 1.134 28 S CA -0.728 57.413 58.200 -0.099 0.000 0.897 28 S CB 1.104 64.278 63.200 -0.043 0.000 1.094 28 S HN 0.140 nan 8.310 nan 0.000 0.473 29 K N 2.042 122.402 120.400 -0.067 0.000 2.358 29 K HA 0.361 4.681 4.320 -0.000 0.000 0.197 29 K C 0.577 177.155 176.600 -0.037 0.000 1.025 29 K CA 0.486 56.741 56.287 -0.053 0.000 1.104 29 K CB 1.019 33.492 32.500 -0.045 0.000 0.855 29 K HN 0.582 nan 8.250 nan 0.000 0.531 30 A N 0.912 123.713 122.820 -0.033 0.000 2.806 30 A HA 0.517 4.837 4.320 -0.000 0.000 0.266 30 A C 0.092 177.659 177.584 -0.028 0.000 0.926 30 A CA -0.430 51.590 52.037 -0.028 0.000 1.068 30 A CB 0.159 19.145 19.000 -0.023 0.000 1.189 30 A HN 0.099 nan 8.150 nan 0.000 0.481 31 A N 0.779 123.583 122.820 -0.026 0.000 2.462 31 A HA 0.448 4.768 4.320 -0.000 0.000 0.243 31 A C 0.462 178.022 177.584 -0.040 0.000 1.076 31 A CA 0.095 52.120 52.037 -0.019 0.000 0.773 31 A CB 0.144 19.140 19.000 -0.006 0.000 1.010 31 A HN 0.533 nan 8.150 nan 0.000 0.493 32 K N 1.349 121.716 120.400 -0.055 0.000 2.201 32 K HA 0.348 4.668 4.320 -0.000 0.000 0.278 32 K C -0.194 176.315 176.600 -0.153 0.000 1.027 32 K CA -0.279 55.924 56.287 -0.141 0.000 0.909 32 K CB 0.384 32.760 32.500 -0.207 0.000 1.062 32 K HN 0.701 nan 8.250 nan 0.000 0.465 33 K N 3.994 124.290 120.400 -0.173 0.000 2.562 33 K HA 0.237 4.557 4.320 -0.000 0.000 0.201 33 K C -0.457 176.088 176.600 -0.091 0.000 1.131 33 K CA -0.431 55.815 56.287 -0.068 0.000 1.059 33 K CB 0.797 33.296 32.500 -0.003 0.000 0.913 33 K HN 0.365 nan 8.250 nan 0.000 0.563 34 I N 1.526 121.934 120.570 -0.270 0.000 2.439 34 I HA 0.363 4.533 4.170 -0.000 0.000 0.285 34 I C -1.515 174.426 176.117 -0.292 0.000 1.021 34 I CA -1.041 60.173 61.300 -0.144 0.000 1.091 34 I CB 0.813 38.769 38.000 -0.074 0.000 1.242 34 I HN 0.037 nan 8.210 nan 0.000 0.439 35 Y N 4.906 125.244 120.300 0.064 0.000 2.468 35 Y HA 0.464 5.014 4.550 -0.000 0.000 0.342 35 Y C 0.326 176.275 175.900 0.082 0.000 1.021 35 Y CA -0.635 57.498 58.100 0.054 0.000 1.079 35 Y CB 1.496 39.963 38.460 0.012 0.000 1.226 35 Y HN 0.444 nan 8.280 nan 0.000 0.460 36 Q N 2.589 122.496 119.800 0.180 0.000 2.278 36 Q HA 0.330 4.670 4.340 -0.000 0.000 0.257 36 Q C -0.216 175.765 176.000 -0.031 0.000 0.928 36 Q CA -0.358 55.445 55.803 0.000 0.000 0.932 36 Q CB 0.790 29.368 28.738 -0.265 0.000 1.221 36 Q HN 0.738 nan 8.270 nan 0.000 0.434 37 I N 1.724 122.267 120.570 -0.046 0.000 2.729 37 I HA 0.252 4.422 4.170 -0.000 0.000 0.256 37 I C 0.847 176.911 176.117 -0.089 0.000 1.115 37 I CA 0.759 62.029 61.300 -0.051 0.000 1.446 37 I CB -0.943 37.041 38.000 -0.028 0.000 1.176 37 I HN 0.618 nan 8.210 nan 0.000 0.446 38 A N 0.027 122.776 122.820 -0.118 0.000 2.507 38 A HA 0.433 4.753 4.320 -0.000 0.000 0.284 38 A C 0.547 178.009 177.584 -0.204 0.000 1.281 38 A CA -0.338 51.630 52.037 -0.115 0.000 0.744 38 A CB 0.522 19.486 19.000 -0.058 0.000 1.332 38 A HN 0.073 nan 8.150 nan 0.000 0.454 39 D N -0.113 120.203 120.400 -0.140 0.000 2.144 39 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 39 D C 0.465 176.710 176.300 -0.092 0.000 0.984 39 D CA 1.162 55.070 54.000 -0.153 0.000 0.834 39 D CB 0.167 40.938 40.800 -0.048 0.000 0.955 39 D HN 0.295 nan 8.370 nan 0.000 0.465 40 R N -0.286 120.224 120.500 0.016 0.000 2.816 40 R HA 0.346 4.686 4.340 -0.000 0.000 0.382 40 R C -0.248 176.155 176.300 0.172 0.000 1.140 40 R CA -0.161 56.037 56.100 0.163 0.000 1.050 40 R CB 0.666 31.043 30.300 0.129 0.000 1.396 40 R HN 0.173 nan 8.270 nan 0.000 0.583 41 M N 0.337 120.016 119.600 0.131 0.000 2.271 41 M HA 0.603 5.083 4.480 -0.000 0.000 0.285 41 M C -1.656 174.762 176.300 0.196 0.000 1.059 41 M CA -0.546 54.838 55.300 0.140 0.000 0.940 41 M CB 2.381 35.009 32.600 0.047 0.000 1.636 41 M HN 0.174 nan 8.290 nan 0.000 0.460 42 A N 4.812 127.793 122.820 0.268 0.000 2.435 42 A HA 0.989 5.309 4.320 -0.000 0.000 0.296 42 A C -1.545 176.147 177.584 0.180 0.000 1.147 42 A CA -0.836 51.376 52.037 0.291 0.000 0.775 42 A CB 2.291 21.518 19.000 0.378 0.000 1.340 42 A HN 0.919 nan 8.150 nan 0.000 0.427 43 M N 1.290 121.001 119.600 0.186 0.000 2.378 43 M HA 0.499 4.979 4.480 -0.000 0.000 0.289 43 M C -0.847 175.564 176.300 0.185 0.000 1.136 43 M CA -0.228 55.166 55.300 0.157 0.000 0.917 43 M CB 2.235 34.913 32.600 0.130 0.000 1.669 43 M HN 0.962 nan 8.290 nan 0.000 0.461 44 T N 0.446 115.081 114.554 0.134 0.000 2.888 44 T HA 0.805 5.155 4.350 -0.000 0.000 0.284 44 T C -0.369 174.408 174.700 0.129 0.000 1.017 44 T CA -0.522 61.649 62.100 0.119 0.000 1.022 44 T CB 1.600 70.503 68.868 0.059 0.000 1.013 44 T HN 0.734 nan 8.240 nan 0.000 0.465 45 T N -0.483 114.159 114.554 0.148 0.000 2.809 45 T HA 0.759 5.109 4.350 -0.000 0.000 0.284 45 T C -0.401 174.355 174.700 0.093 0.000 0.992 45 T CA -0.855 61.323 62.100 0.129 0.000 0.957 45 T CB 1.124 70.103 68.868 0.185 0.000 0.942 45 T HN 1.138 nan 8.240 nan 0.000 0.439 46 A N 2.333 125.196 122.820 0.072 0.000 2.365 46 A HA 1.081 5.401 4.320 -0.000 0.000 0.318 46 A C 0.691 178.312 177.584 0.062 0.000 1.091 46 A CA -0.092 51.981 52.037 0.059 0.000 0.763 46 A CB 1.092 20.120 19.000 0.047 0.000 1.248 46 A HN 2.179 nan 8.150 nan 0.000 0.442 47 G N -0.251 108.584 108.800 0.058 0.000 2.250 47 G HA2 0.283 4.243 3.960 -0.000 0.000 0.196 47 G HA3 0.283 4.243 3.960 -0.000 0.000 0.196 47 G C 0.170 175.109 174.900 0.064 0.000 1.308 47 G CA 0.024 45.160 45.100 0.061 0.000 1.207 47 G HN 1.788 nan 8.290 nan 0.000 0.505 48 S N -0.047 115.696 115.700 0.072 0.000 2.510 48 S HA 0.382 4.852 4.470 -0.000 0.000 0.279 48 S C 1.786 176.434 174.600 0.081 0.000 1.284 48 S CA 0.351 58.595 58.200 0.073 0.000 1.059 48 S CB 1.045 64.292 63.200 0.079 0.000 0.901 48 S HN 1.308 nan 8.310 nan 0.000 0.491 49 V N 6.327 126.286 119.914 0.075 0.000 2.233 49 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 49 V C 2.635 178.783 176.094 0.091 0.000 1.050 49 V CA 2.453 64.803 62.300 0.083 0.000 1.010 49 V CB -1.509 30.359 31.823 0.075 0.000 0.637 49 V HN 0.990 nan 8.190 nan 0.000 0.444 50 G N -0.535 108.315 108.800 0.084 0.000 2.440 50 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 50 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 50 G C 1.241 176.214 174.900 0.123 0.000 1.154 50 G CA 1.167 46.322 45.100 0.091 0.000 0.767 50 G HN 0.517 nan 8.290 nan 0.000 0.552 51 D N 0.868 121.348 120.400 0.133 0.000 2.097 51 D HA 0.009 4.649 4.640 -0.000 0.000 0.197 51 D C 2.842 179.214 176.300 0.120 0.000 0.984 51 D CA 1.239 55.361 54.000 0.204 0.000 0.826 51 D CB -0.533 40.426 40.800 0.265 0.000 0.973 51 D HN 0.290 nan 8.370 nan 0.000 0.460 52 A N 0.741 123.610 122.820 0.083 0.000 1.877 52 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 52 A C 2.125 179.682 177.584 -0.045 0.000 1.186 52 A CA 1.584 53.635 52.037 0.024 0.000 0.620 52 A CB -0.683 18.358 19.000 0.069 0.000 0.822 52 A HN 0.217 nan 8.150 nan 0.000 0.443 53 Q N -1.880 117.933 119.800 0.021 0.000 2.084 53 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 53 Q C 1.953 177.912 176.000 -0.067 0.000 0.978 53 Q CA 1.688 57.481 55.803 -0.017 0.000 0.844 53 Q CB -0.321 28.463 28.738 0.078 0.000 0.898 53 Q HN 0.752 nan 8.270 nan 0.000 0.426 54 F N 0.968 120.844 119.950 -0.123 0.000 2.075 54 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 54 F C 1.815 177.471 175.800 -0.240 0.000 1.113 54 F CA 1.043 58.953 58.000 -0.150 0.000 1.218 54 F CB -0.229 38.698 39.000 -0.121 0.000 0.984 54 F HN 0.008 nan 8.300 nan 0.000 0.472 55 L N 0.736 121.806 121.223 -0.256 0.000 2.042 55 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 55 L C 2.751 179.380 176.870 -0.402 0.000 1.076 55 L CA 1.932 56.536 54.840 -0.394 0.000 0.749 55 L CB -1.775 40.108 42.059 -0.294 0.000 0.893 55 L HN 0.285 nan 8.230 nan 0.000 0.432 56 A N -0.633 121.940 122.820 -0.413 0.000 1.892 56 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 56 A C 2.435 179.762 177.584 -0.430 0.000 1.188 56 A CA 2.006 53.719 52.037 -0.540 0.000 0.631 56 A CB -0.521 17.843 19.000 -1.060 0.000 0.822 56 A HN 0.416 nan 8.150 nan 0.000 0.447 57 R N -0.646 119.613 120.500 -0.402 0.000 2.080 57 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 57 R C 2.061 178.173 176.300 -0.314 0.000 1.137 57 R CA 1.614 57.525 56.100 -0.315 0.000 0.943 57 R CB -0.611 29.505 30.300 -0.305 0.000 0.846 57 R HN 0.483 nan 8.270 nan 0.000 0.431 58 I N 1.285 121.596 120.570 -0.430 0.000 2.118 58 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 58 I C 2.509 178.488 176.117 -0.230 0.000 1.070 58 I CA 1.462 62.552 61.300 -0.349 0.000 1.327 58 I CB -1.060 36.688 38.000 -0.421 0.000 1.034 58 I HN 0.131 nan 8.210 nan 0.000 0.405 59 I N 1.027 121.455 120.570 -0.237 0.000 2.091 59 I HA -0.316 3.854 4.170 -0.000 0.000 0.239 59 I C 2.529 178.563 176.117 -0.139 0.000 1.061 59 I CA 1.612 62.808 61.300 -0.173 0.000 1.317 59 I CB -1.338 36.557 38.000 -0.175 0.000 1.031 59 I HN 0.313 nan 8.210 nan 0.000 0.401 60 K N 0.483 120.794 120.400 -0.148 0.000 1.987 60 K HA -0.221 4.099 4.320 -0.000 0.000 0.216 60 K C 2.112 178.662 176.600 -0.083 0.000 1.051 60 K CA 1.604 57.829 56.287 -0.103 0.000 0.942 60 K CB -0.414 32.027 32.500 -0.097 0.000 0.722 60 K HN 0.100 nan 8.250 nan 0.000 0.444 61 I N 1.986 122.499 120.570 -0.095 0.000 2.185 61 I HA -0.286 3.884 4.170 -0.000 0.000 0.246 61 I C 2.107 178.197 176.117 -0.045 0.000 1.088 61 I CA 1.637 62.896 61.300 -0.070 0.000 1.347 61 I CB -0.354 37.594 38.000 -0.086 0.000 1.041 61 I HN 0.227 nan 8.210 nan 0.000 0.415 62 E N -0.223 119.944 120.200 -0.055 0.000 2.208 62 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 62 E C 2.306 178.913 176.600 0.012 0.000 0.988 62 E CA 0.941 57.330 56.400 -0.018 0.000 0.828 62 E CB -0.167 29.511 29.700 -0.036 0.000 0.763 62 E HN 0.541 nan 8.360 nan 0.000 0.478 63 A N 1.761 124.565 122.820 -0.027 0.000 1.897 63 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 63 A C 1.857 179.467 177.584 0.044 0.000 1.181 63 A CA 1.135 53.158 52.037 -0.023 0.000 0.620 63 A CB -0.318 18.643 19.000 -0.064 0.000 0.821 63 A HN 0.113 nan 8.150 nan 0.000 0.443 64 N N 0.122 118.830 118.700 0.014 0.000 2.013 64 N HA -0.161 4.579 4.740 -0.000 0.000 0.195 64 N C 1.591 177.128 175.510 0.044 0.000 1.051 64 N CA 1.575 54.636 53.050 0.019 0.000 0.851 64 N CB -0.814 37.668 38.487 -0.007 0.000 1.044 64 N HN 0.334 nan 8.380 nan 0.000 0.422 65 L N 0.598 121.843 121.223 0.036 0.000 2.089 65 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 65 L C 2.124 179.029 176.870 0.058 0.000 1.079 65 L CA 1.501 56.361 54.840 0.033 0.000 0.758 65 L CB -1.038 41.035 42.059 0.023 0.000 0.891 65 L HN 0.249 nan 8.230 nan 0.000 0.433 66 Y N 0.309 120.592 120.300 -0.028 0.000 2.097 66 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 66 Y C 2.708 178.597 175.900 -0.020 0.000 1.152 66 Y CA 2.382 60.468 58.100 -0.023 0.000 1.136 66 Y CB -0.185 38.259 38.460 -0.026 0.000 0.975 66 Y HN 0.437 nan 8.280 nan 0.000 0.498 67 E N -0.118 120.196 120.200 0.190 0.000 2.031 67 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 67 E C 2.058 178.655 176.600 -0.006 0.000 0.994 67 E CA 1.674 58.128 56.400 0.090 0.000 0.800 67 E CB -0.268 29.492 29.700 0.100 0.000 0.752 67 E HN 0.496 nan 8.360 nan 0.000 0.447 68 I N 1.389 121.959 120.570 -0.001 0.000 2.194 68 I HA -0.304 3.866 4.170 -0.000 0.000 0.246 68 I C 2.609 178.699 176.117 -0.046 0.000 1.093 68 I CA 1.484 62.773 61.300 -0.019 0.000 1.355 68 I CB -0.347 37.646 38.000 -0.012 0.000 1.046 68 I HN 0.082 nan 8.210 nan 0.000 0.413 69 R N -0.066 120.391 120.500 -0.071 0.000 2.062 69 R HA 0.001 4.341 4.340 -0.000 0.000 0.229 69 R C 2.060 178.278 176.300 -0.137 0.000 1.128 69 R CA 1.085 57.126 56.100 -0.098 0.000 0.960 69 R CB -0.258 29.977 30.300 -0.108 0.000 0.855 69 R HN 0.338 nan 8.270 nan 0.000 0.432 70 R N 0.582 120.951 120.500 -0.218 0.000 2.334 70 R HA 0.081 4.421 4.340 -0.000 0.000 0.216 70 R C -0.086 176.136 176.300 -0.131 0.000 0.905 70 R CA 0.005 55.968 56.100 -0.228 0.000 1.064 70 R CB 0.275 30.309 30.300 -0.443 0.000 1.046 70 R HN 0.219 nan 8.270 nan 0.000 0.508 71 E N 0.532 120.680 120.200 -0.086 0.000 2.660 71 E HA -0.264 4.086 4.350 -0.000 0.000 0.260 71 E C -0.634 175.957 176.600 -0.015 0.000 1.122 71 E CA 0.821 57.198 56.400 -0.038 0.000 0.755 71 E CB -0.890 28.790 29.700 -0.033 0.000 1.345 71 E HN 0.384 nan 8.360 nan 0.000 0.421 72 R N 0.083 120.579 120.500 -0.006 0.000 2.744 72 R HA 0.450 4.790 4.340 -0.000 0.000 0.279 72 R C -0.409 175.977 176.300 0.143 0.000 0.977 72 R CA -0.960 55.174 56.100 0.057 0.000 0.906 72 R CB 1.726 32.067 30.300 0.069 0.000 1.197 72 R HN -0.126 nan 8.270 nan 0.000 0.463 73 K N 2.646 123.127 120.400 0.134 0.000 2.185 73 K HA 0.268 4.588 4.320 -0.000 0.000 0.271 73 K C -2.099 174.605 176.600 0.173 0.000 1.013 73 K CA -1.514 54.856 56.287 0.138 0.000 0.943 73 K CB 0.704 33.243 32.500 0.064 0.000 0.998 73 K HN 0.313 nan 8.250 nan 0.000 0.468 74 P HA -0.009 nan 4.420 nan 0.000 0.279 74 P C -0.375 176.830 177.300 -0.159 0.000 1.239 74 P CA -0.324 62.598 63.100 -0.297 0.000 0.789 74 P CB 1.148 32.417 31.700 -0.718 0.000 0.933 75 T N 0.477 114.947 114.554 -0.140 0.000 2.860 75 T HA 0.093 4.443 4.350 -0.000 0.000 0.299 75 T C 1.627 176.273 174.700 -0.090 0.000 1.045 75 T CA -0.318 61.744 62.100 -0.063 0.000 1.071 75 T CB 0.202 69.053 68.868 -0.027 0.000 0.985 75 T HN 0.245 nan 8.240 nan 0.000 0.537 76 V N 3.533 123.434 119.914 -0.021 0.000 2.407 76 V HA -0.071 4.049 4.120 -0.000 0.000 0.248 76 V C 2.549 178.564 176.094 -0.131 0.000 1.055 76 V CA 2.083 64.372 62.300 -0.018 0.000 1.049 76 V CB -1.098 30.798 31.823 0.120 0.000 0.662 76 V HN 0.927 nan 8.190 nan 0.000 0.455 77 R N 1.121 121.564 120.500 -0.095 0.000 2.083 77 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 77 R C 2.341 178.495 176.300 -0.243 0.000 1.137 77 R CA 1.968 57.938 56.100 -0.217 0.000 0.951 77 R CB -0.699 29.576 30.300 -0.042 0.000 0.851 77 R HN 0.591 nan 8.270 nan 0.000 0.434 78 A N 1.293 123.999 122.820 -0.189 0.000 1.902 78 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 78 A C 2.111 179.551 177.584 -0.240 0.000 1.181 78 A CA 1.257 53.165 52.037 -0.215 0.000 0.623 78 A CB -0.382 18.436 19.000 -0.303 0.000 0.818 78 A HN 0.304 nan 8.150 nan 0.000 0.443 79 I N -0.117 120.304 120.570 -0.248 0.000 2.315 79 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 79 I C 2.892 178.889 176.117 -0.199 0.000 1.117 79 I CA 1.357 62.532 61.300 -0.209 0.000 1.404 79 I CB -1.577 36.323 38.000 -0.168 0.000 1.071 79 I HN 0.364 nan 8.210 nan 0.000 0.419 80 A N 0.413 123.063 122.820 -0.284 0.000 1.898 80 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 80 A C 2.421 179.848 177.584 -0.262 0.000 1.181 80 A CA 2.232 54.054 52.037 -0.358 0.000 0.620 80 A CB -0.972 17.508 19.000 -0.867 0.000 0.819 80 A HN 0.396 nan 8.150 nan 0.000 0.442 81 T N 0.091 114.500 114.554 -0.242 0.000 2.777 81 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 81 T C 1.846 176.492 174.700 -0.089 0.000 1.040 81 T CA 1.385 63.401 62.100 -0.141 0.000 1.141 81 T CB -0.373 68.427 68.868 -0.114 0.000 0.868 81 T HN 0.317 nan 8.240 nan 0.000 0.444 82 L N 1.349 122.512 121.223 -0.100 0.000 1.989 82 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 82 L C 2.486 179.329 176.870 -0.045 0.000 1.071 82 L CA 1.975 56.776 54.840 -0.065 0.000 0.749 82 L CB -1.270 40.737 42.059 -0.088 0.000 0.890 82 L HN 0.179 nan 8.230 nan 0.000 0.431 83 T N -1.035 113.479 114.554 -0.067 0.000 2.788 83 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 83 T C 1.993 176.690 174.700 -0.004 0.000 1.044 83 T CA 1.426 63.500 62.100 -0.043 0.000 1.139 83 T CB -0.306 68.524 68.868 -0.063 0.000 0.867 83 T HN 0.394 nan 8.240 nan 0.000 0.454 84 S N 1.652 117.341 115.700 -0.018 0.000 2.343 84 S HA -0.135 4.335 4.470 -0.000 0.000 0.219 84 S C 2.044 176.668 174.600 0.041 0.000 1.033 84 S CA 1.354 59.561 58.200 0.012 0.000 1.014 84 S CB -0.589 62.606 63.200 -0.009 0.000 0.915 84 S HN 0.600 nan 8.310 nan 0.000 0.435 85 N N 0.974 119.691 118.700 0.029 0.000 2.061 85 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 85 N C 1.755 177.318 175.510 0.090 0.000 1.030 85 N CA 1.324 54.402 53.050 0.046 0.000 0.856 85 N CB -0.288 38.217 38.487 0.029 0.000 1.023 85 N HN 0.182 nan 8.380 nan 0.000 0.424 86 L N 0.954 122.240 121.223 0.105 0.000 1.994 86 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 86 L C 1.858 178.919 176.870 0.317 0.000 1.071 86 L CA 1.499 56.458 54.840 0.197 0.000 0.745 86 L CB -0.709 41.433 42.059 0.138 0.000 0.892 86 L HN 0.122 nan 8.230 nan 0.000 0.431 87 L N 0.390 121.748 121.223 0.226 0.000 1.989 87 L HA -0.260 4.080 4.340 -0.000 0.000 0.211 87 L C 2.550 179.577 176.870 0.262 0.000 1.071 87 L CA 1.979 56.980 54.840 0.270 0.000 0.749 87 L CB -1.843 40.312 42.059 0.160 0.000 0.890 87 L HN 0.578 nan 8.230 nan 0.000 0.431 88 N N -0.494 118.303 118.700 0.163 0.000 2.223 88 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 88 N C 1.886 177.464 175.510 0.114 0.000 1.016 88 N CA 1.469 54.589 53.050 0.115 0.000 0.863 88 N CB 0.257 38.786 38.487 0.070 0.000 0.983 88 N HN 0.493 nan 8.380 nan 0.000 0.429 89 S N -0.664 115.101 115.700 0.108 0.000 2.419 89 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 89 S C 1.191 175.751 174.600 -0.066 0.000 1.019 89 S CA 0.803 58.996 58.200 -0.011 0.000 0.982 89 S CB -0.659 62.487 63.200 -0.091 0.000 0.789 89 S HN 0.408 nan 8.310 nan 0.000 0.490 90 Y N 2.849 123.279 120.300 0.216 0.000 2.645 90 Y HA 0.357 4.907 4.550 -0.000 0.000 0.307 90 Y C 2.049 178.072 175.900 0.205 0.000 1.151 90 Y CA -0.719 57.554 58.100 0.288 0.000 1.291 90 Y CB -0.218 38.392 38.460 0.251 0.000 1.135 90 Y HN 0.328 nan 8.280 nan 0.000 0.523 91 R N -1.136 119.469 120.500 0.176 0.000 2.200 91 R HA -0.226 4.114 4.340 -0.000 0.000 0.234 91 R C 0.392 176.545 176.300 -0.244 0.000 1.127 91 R CA 1.712 57.808 56.100 -0.006 0.000 0.989 91 R CB -0.731 29.542 30.300 -0.045 0.000 0.869 91 R HN 0.392 nan 8.270 nan 0.000 0.459 92 Y N 0.131 120.238 120.300 -0.321 0.000 2.461 92 Y HA 0.146 4.696 4.550 -0.000 0.000 0.277 92 Y C -0.284 175.087 175.900 -0.881 0.000 1.182 92 Y CA -0.180 57.492 58.100 -0.712 0.000 1.276 92 Y CB 0.644 38.521 38.460 -0.973 0.000 1.087 92 Y HN 0.070 nan 8.280 nan 0.000 0.519 93 F N -1.145 118.849 119.950 0.074 0.000 2.729 93 F HA 0.297 4.824 4.527 -0.000 0.000 0.405 93 F C -2.890 172.872 175.800 -0.062 0.000 1.349 93 F CA -2.852 55.153 58.000 0.007 0.000 1.098 93 F CB -1.364 37.647 39.000 0.018 0.000 2.254 93 F HN -0.232 nan 8.300 nan 0.000 0.512 94 P HA -0.042 nan 4.420 nan 0.000 0.269 94 P C -0.764 176.514 177.300 -0.038 0.000 1.211 94 P CA 0.301 63.450 63.100 0.081 0.000 0.781 94 P CB 1.008 32.745 31.700 0.063 0.000 0.877 95 Y N 0.737 121.073 120.300 0.060 0.000 2.452 95 Y HA 0.101 4.651 4.550 -0.000 0.000 0.348 95 Y C 0.824 176.740 175.900 0.028 0.000 0.985 95 Y CA -0.656 57.451 58.100 0.013 0.000 1.214 95 Y CB 0.222 38.681 38.460 -0.001 0.000 1.136 95 Y HN 0.084 nan 8.280 nan 0.000 0.523 96 L N 5.699 127.001 121.223 0.131 0.000 2.583 96 L HA 0.102 4.442 4.340 -0.000 0.000 0.280 96 L C -0.059 176.874 176.870 0.104 0.000 1.261 96 L CA 0.137 55.033 54.840 0.094 0.000 1.164 96 L CB -1.282 40.812 42.059 0.059 0.000 1.402 96 L HN 0.408 nan 8.230 nan 0.000 0.443 97 V N 2.418 122.397 119.914 0.108 0.000 3.012 97 V HA 0.485 4.605 4.120 -0.000 0.000 0.307 97 V C -0.874 175.265 176.094 0.075 0.000 1.166 97 V CA -0.662 61.691 62.300 0.090 0.000 0.974 97 V CB 2.758 34.637 31.823 0.094 0.000 1.040 97 V HN 0.515 nan 8.190 nan 0.000 0.428 98 Q N 4.676 124.515 119.800 0.065 0.000 2.341 98 Q HA 0.605 4.945 4.340 -0.000 0.000 0.268 98 Q C -1.415 174.621 176.000 0.060 0.000 1.013 98 Q CA -0.245 55.595 55.803 0.061 0.000 0.798 98 Q CB 1.793 30.566 28.738 0.058 0.000 1.253 98 Q HN 0.687 nan 8.270 nan 0.000 0.457 99 L N 2.640 123.899 121.223 0.060 0.000 2.330 99 L HA 0.581 4.921 4.340 -0.000 0.000 0.271 99 L C -0.667 176.245 176.870 0.070 0.000 1.013 99 L CA -1.154 53.721 54.840 0.059 0.000 0.816 99 L CB 1.402 43.486 42.059 0.040 0.000 1.287 99 L HN 0.288 nan 8.230 nan 0.000 0.435 100 L N 3.412 124.679 121.223 0.074 0.000 2.406 100 L HA 0.538 4.878 4.340 -0.000 0.000 0.270 100 L C -0.735 176.191 176.870 0.094 0.000 0.982 100 L CA 0.031 54.919 54.840 0.080 0.000 0.843 100 L CB 1.410 43.503 42.059 0.058 0.000 1.225 100 L HN 0.367 nan 8.230 nan 0.000 0.412 101 I N 3.780 124.421 120.570 0.119 0.000 2.411 101 I HA 0.739 4.909 4.170 -0.000 0.000 0.284 101 I C 0.381 176.595 176.117 0.162 0.000 1.012 101 I CA -0.263 61.107 61.300 0.116 0.000 1.119 101 I CB 1.679 39.721 38.000 0.070 0.000 1.261 101 I HN 0.658 nan 8.210 nan 0.000 0.448 102 G N 3.114 111.996 108.800 0.136 0.000 2.687 102 G HA2 0.867 4.827 3.960 -0.000 0.000 0.291 102 G HA3 0.867 4.827 3.960 -0.000 0.000 0.291 102 G C -0.793 174.187 174.900 0.132 0.000 1.420 102 G CA -0.240 44.944 45.100 0.140 0.000 0.796 102 G HN 0.878 nan 8.290 nan 0.000 0.485 103 G N -1.479 107.394 108.800 0.121 0.000 2.398 103 G HA2 0.430 4.390 3.960 -0.000 0.000 0.251 103 G HA3 0.430 4.390 3.960 -0.000 0.000 0.251 103 G C -1.623 173.341 174.900 0.106 0.000 1.277 103 G CA -0.328 44.850 45.100 0.129 0.000 0.927 103 G HN 0.991 nan 8.290 nan 0.000 0.477 104 I N 1.506 122.138 120.570 0.105 0.000 2.569 104 I HA 0.658 4.828 4.170 -0.000 0.000 0.296 104 I C 0.140 176.301 176.117 0.073 0.000 1.028 104 I CA -0.566 60.785 61.300 0.084 0.000 1.082 104 I CB 2.216 40.265 38.000 0.082 0.000 1.264 104 I HN 0.889 nan 8.210 nan 0.000 0.429 105 D N 1.846 122.284 120.400 0.063 0.000 2.429 105 D HA -0.001 4.639 4.640 -0.000 0.000 0.108 105 D C 0.716 177.045 176.300 0.049 0.000 1.418 105 D CA -0.106 53.926 54.000 0.053 0.000 1.442 105 D CB -0.136 40.693 40.800 0.048 0.000 2.234 105 D HN 0.502 nan 8.370 nan 0.000 0.196 106 E N 0.561 120.790 120.200 0.047 0.000 3.153 106 E HA -0.223 4.127 4.350 -0.000 0.000 0.255 106 E C 0.984 177.613 176.600 0.048 0.000 0.915 106 E CA 1.746 58.175 56.400 0.049 0.000 0.721 106 E CB -0.761 28.974 29.700 0.058 0.000 1.366 106 E HN 0.687 nan 8.360 nan 0.000 0.457 107 G N -0.397 108.433 108.800 0.050 0.000 2.225 107 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.203 107 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.203 107 G C -1.448 173.484 174.900 0.054 0.000 1.335 107 G CA -0.348 44.780 45.100 0.047 0.000 1.183 107 G HN 0.022 nan 8.290 nan 0.000 0.488 108 K N 0.414 120.844 120.400 0.050 0.000 2.316 108 K HA 0.769 5.089 4.320 -0.000 0.000 0.251 108 K C -0.496 176.128 176.600 0.040 0.000 0.934 108 K CA -0.019 56.300 56.287 0.053 0.000 0.802 108 K CB 2.061 34.592 32.500 0.051 0.000 1.171 108 K HN 1.200 nan 8.250 nan 0.000 0.426 109 S N 1.396 117.122 115.700 0.043 0.000 2.595 109 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 109 S C -1.151 173.455 174.600 0.009 0.000 1.145 109 S CA -0.999 57.197 58.200 -0.006 0.000 0.825 109 S CB 0.769 63.960 63.200 -0.016 0.000 1.107 109 S HN 0.462 nan 8.310 nan 0.000 0.461 110 I N 1.030 121.544 120.570 -0.093 0.000 2.769 110 I HA 0.524 4.694 4.170 -0.000 0.000 0.298 110 I C -1.728 174.287 176.117 -0.170 0.000 1.128 110 I CA -0.772 60.510 61.300 -0.029 0.000 1.031 110 I CB 2.234 40.219 38.000 -0.026 0.000 1.235 110 I HN 0.725 nan 8.210 nan 0.000 0.423 111 Y N 2.489 122.798 120.300 0.015 0.000 2.391 111 Y HA 0.381 4.931 4.550 -0.000 0.000 0.341 111 Y C 0.173 176.084 175.900 0.018 0.000 0.965 111 Y CA -0.568 57.541 58.100 0.015 0.000 1.067 111 Y CB 2.294 40.761 38.460 0.011 0.000 1.199 111 Y HN 0.396 nan 8.280 nan 0.000 0.450 112 S N 4.841 120.632 115.700 0.152 0.000 2.429 112 S HA 0.720 5.190 4.470 -0.000 0.000 0.302 112 S C -0.905 173.767 174.600 0.121 0.000 1.115 112 S CA -0.413 57.851 58.200 0.108 0.000 1.095 112 S CB -0.117 63.127 63.200 0.075 0.000 0.987 112 S HN 0.536 nan 8.310 nan 0.000 0.474 113 I N 4.284 124.914 120.570 0.100 0.000 2.465 113 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 113 I C -0.577 175.581 176.117 0.069 0.000 1.014 113 I CA -0.990 60.360 61.300 0.084 0.000 1.093 113 I CB 2.100 40.141 38.000 0.068 0.000 1.267 113 I HN 0.609 nan 8.210 nan 0.000 0.431 114 D N 5.995 126.434 120.400 0.064 0.000 2.437 114 D HA 0.373 5.013 4.640 -0.000 0.000 0.259 114 D C -2.261 174.080 176.300 0.068 0.000 1.118 114 D CA -2.268 51.768 54.000 0.059 0.000 1.017 114 D CB 0.764 41.592 40.800 0.046 0.000 1.120 114 D HN 0.094 nan 8.370 nan 0.000 0.541 115 P HA -0.147 nan 4.420 nan 0.000 0.218 115 P C 0.965 178.323 177.300 0.097 0.000 1.152 115 P CA 1.058 64.214 63.100 0.093 0.000 0.857 115 P CB 0.077 31.818 31.700 0.068 0.000 0.787 116 I N -2.235 118.370 120.570 0.059 0.000 3.735 116 I HA 0.204 4.374 4.170 -0.000 0.000 0.310 116 I C 1.463 177.616 176.117 0.061 0.000 1.270 116 I CA 0.251 61.580 61.300 0.048 0.000 1.207 116 I CB -1.430 36.570 38.000 0.000 0.000 1.013 116 I HN 0.063 nan 8.210 nan 0.000 0.452 117 G N 0.488 109.330 108.800 0.070 0.000 2.149 117 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.235 117 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.235 117 G C 0.723 175.653 174.900 0.049 0.000 1.018 117 G CA -0.056 45.081 45.100 0.062 0.000 0.728 117 G HN 0.707 nan 8.290 nan 0.000 0.508 118 G N -0.196 108.633 108.800 0.049 0.000 2.338 118 G HA2 0.742 4.702 3.960 -0.000 0.000 0.295 118 G HA3 0.742 4.702 3.960 -0.000 0.000 0.295 118 G C 0.117 175.058 174.900 0.068 0.000 1.132 118 G CA 0.671 45.800 45.100 0.049 0.000 0.922 118 G HN 1.569 nan 8.290 nan 0.000 0.427 119 A N 3.019 125.891 122.820 0.087 0.000 2.304 119 A HA 0.762 5.082 4.320 -0.000 0.000 0.314 119 A C -0.372 177.314 177.584 0.170 0.000 1.187 119 A CA -0.489 51.637 52.037 0.149 0.000 0.810 119 A CB 0.920 20.024 19.000 0.172 0.000 1.183 119 A HN 0.531 nan 8.150 nan 0.000 0.487 120 I N 0.878 121.529 120.570 0.134 0.000 4.011 120 I HA 0.544 4.714 4.170 -0.000 0.000 0.258 120 I C 1.117 177.214 176.117 -0.033 0.000 1.393 120 I CA -0.161 61.174 61.300 0.057 0.000 1.045 120 I CB 0.818 38.833 38.000 0.025 0.000 1.523 120 I HN 0.762 nan 8.210 nan 0.000 0.613 121 K N -0.630 119.709 120.400 -0.101 0.000 2.564 121 K HA 0.120 4.439 4.320 -0.000 0.000 0.177 121 K C -0.995 175.592 176.600 -0.022 0.000 1.518 121 K CA 0.496 56.749 56.287 -0.056 0.000 1.076 121 K CB 1.034 33.516 32.500 -0.030 0.000 1.335 121 K HN 0.738 nan 8.250 nan 0.000 0.571 122 D N -1.336 119.008 120.400 -0.093 0.000 2.214 122 D HA 0.085 4.725 4.640 -0.000 0.000 0.117 122 D C -0.164 175.834 176.300 -0.503 0.000 1.492 122 D CA -0.320 53.560 54.000 -0.200 0.000 1.198 122 D CB 0.651 41.355 40.800 -0.159 0.000 2.659 122 D HN -0.155 nan 8.370 nan 0.000 0.232 123 I N 1.132 121.417 120.570 -0.475 0.000 2.569 123 I HA 0.747 4.917 4.170 -0.000 0.000 0.296 123 I C -0.994 175.026 176.117 -0.162 0.000 1.028 123 I CA -1.184 59.862 61.300 -0.423 0.000 1.082 123 I CB 2.040 39.739 38.000 -0.503 0.000 1.264 123 I HN 0.270 nan 8.210 nan 0.000 0.429 124 V N 4.626 124.417 119.914 -0.204 0.000 2.950 124 V HA 0.837 4.957 4.120 -0.000 0.000 0.295 124 V C -1.155 174.712 176.094 -0.378 0.000 1.297 124 V CA -0.216 61.995 62.300 -0.149 0.000 0.962 124 V CB 1.951 33.749 31.823 -0.041 0.000 1.081 124 V HN 0.990 nan 8.190 nan 0.000 0.432 128 G N 1.207 110.030 108.800 0.038 0.000 2.592 128 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.684 128 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.684 128 G C 0.859 175.778 174.900 0.031 0.000 1.291 128 G CA 0.578 45.696 45.100 0.029 0.000 0.891 128 G HN 1.724 nan 8.290 nan 0.000 0.544 129 S N -1.142 114.572 115.700 0.022 0.000 2.465 129 S HA 0.120 4.590 4.470 -0.000 0.000 0.241 129 S C 2.126 176.735 174.600 0.016 0.000 1.000 129 S CA 1.916 60.128 58.200 0.019 0.000 0.964 129 S CB 0.014 63.222 63.200 0.012 0.000 0.763 129 S HN 2.108 nan 8.310 nan 0.000 0.512 130 G N 1.177 109.983 108.800 0.010 0.000 3.126 130 G HA2 0.174 4.134 3.960 -0.000 0.000 0.224 130 G HA3 0.174 4.134 3.960 -0.000 0.000 0.224 130 G C 1.360 176.268 174.900 0.013 0.000 1.142 130 G CA 0.383 45.485 45.100 0.002 0.000 0.759 130 G HN 0.634 nan 8.290 nan 0.000 0.550 131 S N 1.236 116.956 115.700 0.033 0.000 2.372 131 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 131 S C 2.261 176.973 174.600 0.187 0.000 1.044 131 S CA 1.206 59.443 58.200 0.061 0.000 1.050 131 S CB -0.553 62.729 63.200 0.136 0.000 0.901 131 S HN 0.273 nan 8.310 nan 0.000 0.447 132 L N 1.092 122.424 121.223 0.182 0.000 2.127 132 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 132 L C 2.940 179.889 176.870 0.132 0.000 1.089 132 L CA 1.667 56.616 54.840 0.181 0.000 0.757 132 L CB -1.258 40.848 42.059 0.077 0.000 0.899 132 L HN 0.425 nan 8.230 nan 0.000 0.434 133 T N -0.378 114.216 114.554 0.067 0.000 2.851 133 T HA -0.018 4.332 4.350 -0.000 0.000 0.262 133 T C 2.066 176.779 174.700 0.021 0.000 1.043 133 T CA 1.029 63.147 62.100 0.030 0.000 1.140 133 T CB -0.096 68.769 68.868 -0.004 0.000 0.872 133 T HN 0.408 nan 8.240 nan 0.000 0.446 134 A N 0.491 123.307 122.820 -0.007 0.000 1.908 134 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 134 A C 2.009 179.546 177.584 -0.079 0.000 1.181 134 A CA 1.436 53.432 52.037 -0.069 0.000 0.627 134 A CB -1.145 17.773 19.000 -0.137 0.000 0.818 134 A HN 0.594 nan 8.150 nan 0.000 0.445 135 Y N 0.207 120.490 120.300 -0.028 0.000 2.256 135 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 135 Y C 2.689 178.574 175.900 -0.025 0.000 1.155 135 Y CA 0.828 58.908 58.100 -0.033 0.000 1.203 135 Y CB -0.498 37.942 38.460 -0.033 0.000 0.980 135 Y HN 0.386 nan 8.280 nan 0.000 0.530 136 G N -0.308 108.570 108.800 0.130 0.000 2.514 136 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 136 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 136 G C 1.840 176.767 174.900 0.045 0.000 1.198 136 G CA 1.739 46.881 45.100 0.070 0.000 0.780 136 G HN 0.398 nan 8.290 nan 0.000 0.565 137 V N 0.299 120.224 119.914 0.018 0.000 2.427 137 V HA 0.012 4.132 4.120 -0.000 0.000 0.248 137 V C 2.714 178.823 176.094 0.024 0.000 1.051 137 V CA 1.753 64.056 62.300 0.005 0.000 1.048 137 V CB -0.386 31.422 31.823 -0.025 0.000 0.666 137 V HN 0.361 nan 8.190 nan 0.000 0.456 138 L N 0.085 121.315 121.223 0.011 0.000 2.042 138 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 138 L C 2.763 179.679 176.870 0.077 0.000 1.076 138 L CA 2.450 57.298 54.840 0.014 0.000 0.749 138 L CB -0.565 41.435 42.059 -0.097 0.000 0.893 138 L HN 0.429 nan 8.230 nan 0.000 0.432 139 E N -0.563 119.692 120.200 0.092 0.000 2.427 139 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 139 E C 1.476 178.138 176.600 0.103 0.000 1.028 139 E CA 0.408 56.874 56.400 0.109 0.000 0.864 139 E CB 0.228 29.991 29.700 0.105 0.000 0.813 139 E HN 0.326 nan 8.360 nan 0.000 0.514 140 D N -0.039 120.409 120.400 0.081 0.000 2.202 140 D HA -0.006 4.634 4.640 -0.000 0.000 0.214 140 D C 1.421 177.759 176.300 0.064 0.000 0.967 140 D CA 0.969 55.004 54.000 0.058 0.000 0.871 140 D CB 0.249 41.067 40.800 0.031 0.000 1.020 140 D HN 0.002 nan 8.370 nan 0.000 0.474 141 R N -1.095 119.449 120.500 0.073 0.000 2.312 141 R HA 0.158 4.498 4.340 -0.000 0.000 0.205 141 R C 0.163 176.524 176.300 0.102 0.000 0.904 141 R CA -0.417 55.722 56.100 0.064 0.000 1.052 141 R CB 0.173 30.496 30.300 0.039 0.000 1.014 141 R HN 0.139 nan 8.270 nan 0.000 0.503 142 F N 2.064 122.014 119.950 0.000 0.000 2.418 142 F HA 0.162 4.689 4.527 -0.000 0.000 0.341 142 F C -0.007 175.795 175.800 0.004 0.000 1.120 142 F CA 0.147 58.148 58.000 0.002 0.000 1.232 142 F CB 0.944 39.947 39.000 0.005 0.000 1.175 142 F HN -0.148 nan 8.300 nan 0.000 0.569 143 T N 4.307 118.259 114.554 -1.003 0.000 2.993 143 T HA 0.302 4.652 4.350 -0.000 0.000 0.312 143 T C -2.272 171.742 174.700 -1.143 0.000 1.115 143 T CA -1.528 60.125 62.100 -0.745 0.000 1.027 143 T CB 1.678 70.342 68.868 -0.339 0.000 1.116 143 T HN 0.358 nan 8.240 nan 0.000 0.464 144 P HA -0.135 nan 4.420 nan 0.000 0.218 144 P C 0.700 177.855 177.300 -0.242 0.000 1.146 144 P CA 1.292 64.192 63.100 -0.333 0.000 0.813 144 P CB 0.216 31.880 31.700 -0.059 0.000 0.778 145 E N -0.380 119.683 120.200 -0.229 0.000 2.482 145 E HA 0.059 4.409 4.350 -0.000 0.000 0.196 145 E C 1.171 177.687 176.600 -0.141 0.000 1.047 145 E CA -0.294 56.023 56.400 -0.138 0.000 0.869 145 E CB -0.795 28.843 29.700 -0.103 0.000 0.836 145 E HN 0.362 nan 8.360 nan 0.000 0.520 146 I N 0.997 121.428 120.570 -0.232 0.000 2.880 146 I HA 0.019 4.189 4.170 -0.000 0.000 0.296 146 I C 0.577 176.661 176.117 -0.056 0.000 1.220 146 I CA 0.306 61.514 61.300 -0.152 0.000 1.435 146 I CB 0.516 38.399 38.000 -0.194 0.000 1.339 146 I HN 0.084 nan 8.210 nan 0.000 0.583 147 G N 5.117 113.904 108.800 -0.022 0.000 2.410 147 G HA2 0.398 4.358 3.960 -0.000 0.000 0.330 147 G HA3 0.398 4.358 3.960 -0.000 0.000 0.330 147 G C 0.824 175.741 174.900 0.029 0.000 1.142 147 G CA -0.119 44.984 45.100 0.006 0.000 0.902 147 G HN 0.897 nan 8.290 nan 0.000 0.491 148 V N -0.559 119.380 119.914 0.042 0.000 2.370 148 V HA -0.205 3.915 4.120 -0.000 0.000 0.252 148 V C 1.838 177.968 176.094 0.061 0.000 1.068 148 V CA 2.633 64.968 62.300 0.057 0.000 1.061 148 V CB -0.441 31.420 31.823 0.064 0.000 0.656 148 V HN 0.543 nan 8.190 nan 0.000 0.455 149 D N 0.853 121.289 120.400 0.059 0.000 2.144 149 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 149 D C 2.306 178.632 176.300 0.043 0.000 0.978 149 D CA 1.921 55.962 54.000 0.069 0.000 0.833 149 D CB -0.133 40.700 40.800 0.056 0.000 0.961 149 D HN 0.958 nan 8.370 nan 0.000 0.470 150 E N -0.057 120.162 120.200 0.031 0.000 2.385 150 E HA 0.136 4.486 4.350 -0.000 0.000 0.194 150 E C 1.915 178.536 176.600 0.034 0.000 1.013 150 E CA 0.512 56.929 56.400 0.028 0.000 0.866 150 E CB 0.049 29.761 29.700 0.020 0.000 0.832 150 E HN 0.082 nan 8.360 nan 0.000 0.500 151 A N 2.152 124.994 122.820 0.037 0.000 1.930 151 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 151 A C 2.486 180.077 177.584 0.012 0.000 1.175 151 A CA 1.424 53.493 52.037 0.052 0.000 0.627 151 A CB -0.806 18.237 19.000 0.072 0.000 0.815 151 A HN 0.288 nan 8.150 nan 0.000 0.443 152 V N -0.462 119.432 119.914 -0.033 0.000 2.626 152 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 152 V C 1.999 178.025 176.094 -0.115 0.000 1.067 152 V CA 2.688 64.905 62.300 -0.138 0.000 1.081 152 V CB -0.481 31.144 31.823 -0.331 0.000 0.686 152 V HN 0.706 nan 8.190 nan 0.000 0.468 153 E N -0.238 119.937 120.200 -0.041 0.000 2.047 153 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 153 E C 2.149 178.831 176.600 0.136 0.000 0.987 153 E CA 1.583 58.008 56.400 0.041 0.000 0.799 153 E CB -0.239 29.509 29.700 0.079 0.000 0.752 153 E HN 0.571 nan 8.360 nan 0.000 0.449 154 L N 1.241 122.517 121.223 0.089 0.000 2.013 154 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 154 L C 2.271 179.173 176.870 0.053 0.000 1.073 154 L CA 2.389 57.275 54.840 0.076 0.000 0.753 154 L CB -1.047 41.059 42.059 0.079 0.000 0.890 154 L HN 0.215 nan 8.230 nan 0.000 0.432 155 A N -1.172 121.662 122.820 0.023 0.000 1.865 155 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 155 A C 2.269 179.866 177.584 0.022 0.000 1.191 155 A CA 2.245 54.277 52.037 -0.008 0.000 0.623 155 A CB -1.204 17.768 19.000 -0.047 0.000 0.826 155 A HN 0.318 nan 8.150 nan 0.000 0.444 156 V N -0.030 119.909 119.914 0.042 0.000 2.392 156 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 156 V C 2.620 178.863 176.094 0.249 0.000 1.059 156 V CA 2.323 64.683 62.300 0.101 0.000 1.051 156 V CB -0.882 30.967 31.823 0.043 0.000 0.658 156 V HN 0.601 nan 8.190 nan 0.000 0.455 157 R N -0.025 120.643 120.500 0.280 0.000 2.080 157 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 157 R C 2.389 178.727 176.300 0.063 0.000 1.137 157 R CA 1.829 57.990 56.100 0.103 0.000 0.943 157 R CB -0.512 29.737 30.300 -0.085 0.000 0.846 157 R HN 0.508 nan 8.270 nan 0.000 0.431 158 A N 0.999 123.839 122.820 0.032 0.000 1.858 158 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 158 A C 2.160 179.752 177.584 0.013 0.000 1.190 158 A CA 1.526 53.561 52.037 -0.002 0.000 0.617 158 A CB -0.601 18.373 19.000 -0.043 0.000 0.827 158 A HN 0.363 nan 8.150 nan 0.000 0.443 159 I N -1.863 118.727 120.570 0.032 0.000 2.567 159 I HA -0.232 3.938 4.170 -0.000 0.000 0.257 159 I C 2.381 178.541 176.117 0.073 0.000 1.184 159 I CA 1.306 62.623 61.300 0.030 0.000 1.451 159 I CB -0.305 37.711 38.000 0.026 0.000 1.089 159 I HN 0.533 nan 8.210 nan 0.000 0.441 160 Y N 1.370 121.677 120.300 0.011 0.000 2.263 160 Y HA -0.186 4.364 4.550 -0.000 0.000 0.292 160 Y C 2.724 178.623 175.900 -0.002 0.000 1.130 160 Y CA 1.371 59.488 58.100 0.029 0.000 1.179 160 Y CB -0.196 38.323 38.460 0.098 0.000 0.998 160 Y HN 0.025 nan 8.280 nan 0.000 0.532 161 S N 0.303 115.964 115.700 -0.066 0.000 2.356 161 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 161 S C 2.313 176.829 174.600 -0.140 0.000 1.032 161 S CA 1.112 59.233 58.200 -0.133 0.000 1.005 161 S CB -0.882 62.283 63.200 -0.058 0.000 0.867 161 S HN 0.608 nan 8.310 nan 0.000 0.449 162 A N 1.571 124.340 122.820 -0.085 0.000 1.917 162 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 162 A C 2.112 179.642 177.584 -0.090 0.000 1.182 162 A CA 1.694 53.690 52.037 -0.069 0.000 0.633 162 A CB -0.706 18.267 19.000 -0.044 0.000 0.819 162 A HN 0.503 nan 8.150 nan 0.000 0.448 163 M N -1.001 118.526 119.600 -0.121 0.000 2.446 163 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 163 M C 1.746 177.954 176.300 -0.153 0.000 1.066 163 M CA 1.301 56.527 55.300 -0.123 0.000 1.087 163 M CB -0.179 32.346 32.600 -0.125 0.000 1.406 163 M HN 0.309 nan 8.290 nan 0.000 0.459 164 K N -0.263 120.016 120.400 -0.202 0.000 2.366 164 K HA 0.025 4.345 4.320 -0.000 0.000 0.198 164 K C 1.394 177.931 176.600 -0.105 0.000 1.044 164 K CA 0.611 56.791 56.287 -0.179 0.000 0.973 164 K CB 0.323 32.688 32.500 -0.224 0.000 0.767 164 K HN 0.291 nan 8.250 nan 0.000 0.475 165 R N -0.261 120.189 120.500 -0.083 0.000 2.531 165 R HA 0.087 4.427 4.340 -0.000 0.000 0.316 165 R C -0.408 175.869 176.300 -0.039 0.000 0.955 165 R CA 0.021 56.089 56.100 -0.053 0.000 1.120 165 R CB 0.687 30.961 30.300 -0.044 0.000 1.361 165 R HN -0.014 nan 8.270 nan 0.000 0.534 166 D N 1.226 121.600 120.400 -0.043 0.000 2.461 166 D HA 0.070 4.710 4.640 -0.000 0.000 0.240 166 D C 0.942 177.223 176.300 -0.032 0.000 1.094 166 D CA -0.238 53.744 54.000 -0.030 0.000 0.868 166 D CB 1.457 42.242 40.800 -0.025 0.000 1.062 166 D HN 0.004 nan 8.370 nan 0.000 0.530 167 S N 2.255 117.940 115.700 -0.026 0.000 2.500 167 S HA -0.115 4.355 4.470 -0.000 0.000 0.239 167 S C 1.715 176.299 174.600 -0.026 0.000 0.989 167 S CA 0.684 58.869 58.200 -0.026 0.000 0.951 167 S CB -0.038 63.151 63.200 -0.018 0.000 0.759 167 S HN 0.399 nan 8.310 nan 0.000 0.523 168 A N 0.573 123.381 122.820 -0.020 0.000 2.208 168 A HA 0.457 4.777 4.320 -0.000 0.000 0.209 168 A C 1.149 178.719 177.584 -0.023 0.000 1.161 168 A CA -0.013 52.013 52.037 -0.019 0.000 0.782 168 A CB -0.102 18.894 19.000 -0.006 0.000 0.816 168 A HN 0.449 nan 8.150 nan 0.000 0.477 169 S N -1.761 113.922 115.700 -0.027 0.000 2.718 169 S HA 0.782 5.252 4.470 -0.000 0.000 0.300 169 S C 0.324 174.903 174.600 -0.033 0.000 1.117 169 S CA 0.051 58.234 58.200 -0.028 0.000 1.002 169 S CB 1.632 64.815 63.200 -0.029 0.000 1.092 169 S HN 1.527 nan 8.310 nan 0.000 0.542 170 G N 0.275 109.059 108.800 -0.026 0.000 2.331 170 G HA2 0.251 4.211 3.960 -0.000 0.000 0.479 170 G HA3 0.251 4.211 3.960 -0.000 0.000 0.479 170 G C -0.884 174.007 174.900 -0.014 0.000 1.262 170 G CA 0.150 45.238 45.100 -0.020 0.000 1.029 170 G HN 0.659 nan 8.290 nan 0.000 0.487 171 D N -1.618 118.778 120.400 -0.007 0.000 2.495 171 D HA -0.038 4.602 4.640 -0.000 0.000 0.175 171 D C 1.078 177.380 176.300 0.002 0.000 1.040 171 D CA 3.634 57.629 54.000 -0.008 0.000 1.049 171 D CB -1.317 39.467 40.800 -0.026 0.000 1.105 171 D HN 2.310 nan 8.370 nan 0.000 0.457 172 G N -0.133 108.675 108.800 0.012 0.000 2.359 172 G HA2 0.432 4.392 3.960 -0.000 0.000 0.293 172 G HA3 0.432 4.392 3.960 -0.000 0.000 0.293 172 G C -1.882 173.023 174.900 0.008 0.000 1.300 172 G CA -0.265 44.842 45.100 0.012 0.000 0.888 172 G HN 0.638 nan 8.290 nan 0.000 0.541 173 I N -0.292 120.276 120.570 -0.004 0.000 2.680 173 I HA 0.558 4.728 4.170 -0.000 0.000 0.291 173 I C -1.900 174.193 176.117 -0.039 0.000 1.244 173 I CA -0.831 60.459 61.300 -0.016 0.000 1.042 173 I CB 2.186 40.186 38.000 0.000 0.000 1.277 173 I HN 0.421 nan 8.210 nan 0.000 0.423 174 D N 6.266 126.637 120.400 -0.049 0.000 2.193 174 D HA 0.689 5.329 4.640 -0.000 0.000 0.249 174 D C -0.662 175.593 176.300 -0.076 0.000 1.034 174 D CA -0.038 53.926 54.000 -0.061 0.000 0.902 174 D CB 2.485 43.245 40.800 -0.066 0.000 1.182 174 D HN 0.318 nan 8.370 nan 0.000 0.436 175 V N 1.129 120.992 119.914 -0.085 0.000 3.007 175 V HA 0.645 4.765 4.120 -0.000 0.000 0.311 175 V C -0.540 175.516 176.094 -0.064 0.000 1.120 175 V CA -0.826 61.403 62.300 -0.119 0.000 0.980 175 V CB 2.482 34.138 31.823 -0.279 0.000 1.033 175 V HN 0.279 nan 8.190 nan 0.000 0.429 176 V N 2.455 122.319 119.914 -0.084 0.000 2.733 176 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 176 V C -0.545 175.487 176.094 -0.104 0.000 1.084 176 V CA -0.817 61.392 62.300 -0.152 0.000 0.905 176 V CB 2.102 33.747 31.823 -0.297 0.000 1.010 176 V HN 0.862 nan 8.190 nan 0.000 0.424 177 K N 4.631 125.001 120.400 -0.050 0.000 2.206 177 K HA 0.706 5.026 4.320 -0.000 0.000 0.264 177 K C -1.341 175.200 176.600 -0.100 0.000 0.967 177 K CA -0.634 55.672 56.287 0.031 0.000 0.844 177 K CB 1.454 34.100 32.500 0.243 0.000 1.099 177 K HN 0.647 nan 8.250 nan 0.000 0.441 178 I N 4.082 124.634 120.570 -0.029 0.000 2.537 178 I HA 0.038 4.208 4.170 -0.000 0.000 0.276 178 I C 0.926 177.087 176.117 0.073 0.000 1.063 178 I CA -0.296 61.025 61.300 0.035 0.000 1.144 178 I CB 1.753 39.813 38.000 0.100 0.000 1.252 178 I HN 0.762 nan 8.210 nan 0.000 0.480 179 T N 2.812 117.412 114.554 0.076 0.000 2.953 179 T HA 0.057 4.407 4.350 -0.000 0.000 0.247 179 T C 1.182 175.921 174.700 0.065 0.000 1.029 179 T CA 1.934 64.072 62.100 0.063 0.000 1.144 179 T CB 0.380 69.276 68.868 0.046 0.000 0.870 179 T HN 0.789 nan 8.240 nan 0.000 0.446 180 E N -1.561 118.685 120.200 0.077 0.000 1.846 180 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 180 E C 0.154 176.791 176.600 0.061 0.000 0.749 180 E CA 0.833 57.274 56.400 0.069 0.000 1.689 180 E CB -1.133 28.598 29.700 0.050 0.000 4.286 180 E HN 0.407 nan 8.360 nan 0.000 0.672 181 D N 1.099 121.527 120.400 0.046 0.000 2.363 181 D HA 0.159 4.799 4.640 -0.000 0.000 0.220 181 D C 0.367 176.695 176.300 0.047 0.000 0.994 181 D CA 0.981 55.002 54.000 0.034 0.000 0.890 181 D CB 0.451 41.258 40.800 0.012 0.000 0.906 181 D HN 0.185 nan 8.370 nan 0.000 0.530 182 E N -0.882 119.364 120.200 0.077 0.000 2.409 182 E HA 0.273 4.623 4.350 -0.000 0.000 0.280 182 E C -1.772 174.946 176.600 0.197 0.000 1.079 182 E CA -0.772 55.698 56.400 0.116 0.000 0.840 182 E CB 1.179 30.914 29.700 0.058 0.000 1.309 182 E HN -0.057 nan 8.360 nan 0.000 0.447 183 F N 3.389 123.391 119.950 0.087 0.000 2.676 183 F HA 0.409 4.936 4.527 -0.000 0.000 0.371 183 F C -2.019 173.863 175.800 0.137 0.000 1.141 183 F CA -0.323 57.733 58.000 0.094 0.000 1.133 183 F CB 0.583 39.619 39.000 0.061 0.000 1.376 183 F HN 0.406 nan 8.300 nan 0.000 0.491 184 Y N 4.581 124.743 120.300 -0.230 0.000 2.361 184 Y HA 0.466 5.016 4.550 -0.000 0.000 0.332 184 Y C -0.558 175.196 175.900 -0.243 0.000 1.101 184 Y CA -0.652 57.327 58.100 -0.202 0.000 1.137 184 Y CB 1.294 39.613 38.460 -0.236 0.000 1.207 184 Y HN 0.589 nan 8.280 nan 0.000 0.463 185 Q N 4.628 123.884 119.800 -0.907 0.000 2.363 185 Q HA 0.190 4.530 4.340 -0.000 0.000 0.265 185 Q C -0.721 174.751 176.000 -0.882 0.000 1.032 185 Q CA -0.648 54.785 55.803 -0.616 0.000 0.746 185 Q CB 0.675 29.241 28.738 -0.287 0.000 1.237 185 Q HN 0.918 nan 8.270 nan 0.000 0.475 186 Y N 2.096 121.993 120.300 -0.671 0.000 2.348 186 Y HA -0.347 4.203 4.550 -0.000 0.000 0.285 186 Y C 1.645 177.418 175.900 -0.212 0.000 1.173 186 Y CA 1.383 59.251 58.100 -0.388 0.000 1.263 186 Y CB 0.024 38.396 38.460 -0.146 0.000 0.974 186 Y HN 0.852 nan 8.280 nan 0.000 0.547 187 S N -1.612 114.042 115.700 -0.077 0.000 4.157 187 S HA -0.515 3.955 4.470 -0.000 0.000 0.462 187 S C 1.161 175.763 174.600 0.003 0.000 1.862 187 S CA 1.787 59.964 58.200 -0.038 0.000 4.246 187 S CB -0.979 62.203 63.200 -0.031 0.000 0.237 187 S HN 0.670 nan 8.310 nan 0.000 0.454 188 E N -1.620 118.613 120.200 0.055 0.000 5.086 188 E HA -0.297 4.053 4.350 -0.000 0.000 0.187 188 E C 1.033 177.673 176.600 0.066 0.000 1.056 188 E CA 1.481 57.946 56.400 0.107 0.000 2.105 188 E CB -1.692 28.152 29.700 0.240 0.000 1.787 188 E HN 0.461 nan 8.360 nan 0.000 0.445 189 V N 0.741 120.673 119.914 0.030 0.000 2.323 189 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 189 V C 2.237 178.272 176.094 -0.098 0.000 1.041 189 V CA 2.385 64.649 62.300 -0.059 0.000 1.025 189 V CB -0.429 31.360 31.823 -0.057 0.000 0.656 189 V HN 0.235 nan 8.190 nan 0.000 0.451 190 E N 0.459 120.619 120.200 -0.067 0.000 2.209 190 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 190 E C 2.177 178.708 176.600 -0.114 0.000 0.993 190 E CA 1.664 58.015 56.400 -0.082 0.000 0.819 190 E CB -0.239 29.432 29.700 -0.048 0.000 0.745 190 E HN 0.685 nan 8.360 nan 0.000 0.477 191 Q N -0.717 119.024 119.800 -0.099 0.000 2.398 191 Q HA 0.071 4.410 4.340 -0.000 0.000 0.204 191 Q C 1.827 177.717 176.000 -0.184 0.000 0.932 191 Q CA 0.507 56.244 55.803 -0.111 0.000 0.916 191 Q CB 0.160 28.863 28.738 -0.058 0.000 1.024 191 Q HN 0.410 nan 8.270 nan 0.000 0.504 192 I N 0.915 121.351 120.570 -0.223 0.000 2.584 192 I HA -0.172 3.998 4.170 -0.000 0.000 0.255 192 I C 2.088 177.798 176.117 -0.678 0.000 1.145 192 I CA 0.541 61.634 61.300 -0.345 0.000 1.462 192 I CB -0.016 37.818 38.000 -0.276 0.000 1.102 192 I HN 0.300 nan 8.210 nan 0.000 0.433 193 L N -0.600 120.270 121.223 -0.587 0.000 2.558 193 L HA 0.311 4.651 4.340 -0.000 0.000 0.225 193 L C 2.345 178.840 176.870 -0.626 0.000 1.128 193 L CA 0.636 54.993 54.840 -0.805 0.000 0.868 193 L CB -0.330 41.467 42.059 -0.435 0.000 1.006 193 L HN 0.031 nan 8.230 nan 0.000 0.454 194 A N 1.415 123.980 122.820 -0.425 0.000 2.015 194 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 194 A C 2.050 179.497 177.584 -0.227 0.000 1.163 194 A CA 1.186 53.072 52.037 -0.252 0.000 0.646 194 A CB -0.331 18.567 19.000 -0.170 0.000 0.806 194 A HN 0.564 nan 8.150 nan 0.000 0.448 195 K N -1.103 119.085 120.400 -0.354 0.000 2.569 195 K HA 0.187 4.507 4.320 -0.000 0.000 0.193 195 K C 0.355 177.020 176.600 0.108 0.000 1.026 195 K CA 0.325 56.508 56.287 -0.173 0.000 1.093 195 K CB -0.163 32.216 32.500 -0.203 0.000 0.849 195 K HN 0.678 nan 8.250 nan 0.000 0.509 196 F N -0.828 119.038 119.950 -0.139 0.000 2.373 196 F HA 0.208 4.735 4.527 -0.000 0.000 0.253 196 F C 1.847 177.581 175.800 -0.111 0.000 0.954 196 F CA -0.728 57.181 58.000 -0.152 0.000 1.136 196 F CB 0.479 39.294 39.000 -0.308 0.000 1.342 196 F HN -0.112 nan 8.300 nan 0.000 0.701 197 R N -0.359 120.171 120.500 0.050 0.000 2.366 197 R HA 0.207 4.547 4.340 -0.000 0.000 0.223 197 R C -0.777 175.545 176.300 0.038 0.000 0.861 197 R CA 0.338 56.480 56.100 0.069 0.000 1.226 197 R CB 0.460 30.870 30.300 0.183 0.000 1.693 197 R HN -0.067 nan 8.270 nan 0.000 0.451 198 K N 0.000 120.357 120.400 -0.072 0.000 2.780 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 198 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 198 K CB 0.000 32.577 32.500 0.128 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543