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 2ax4_1_A DATA FIRST_RESID 31 DATA SEQUENCE QAHHVSRNKR GQVVGTRGGF RGCTVWLTGL SGAGKTTISF ALEEYLVSHA DATA SEQUENCE IPCYSLDGDN VRHGLNRNLG FSPGDREENI RRIAEVAKLF ADAGLVCITS DATA SEQUENCE FISPFAKDRE NARKIHESAG LPFFEIFVDA PLNICESRDV KGLYKRARAG DATA SEQUENCE EIKGFTGIDS DYEKPETPER VLKTNLSTVS DCVHQVVELL QEQNIVPY 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 31 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 31 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 32 A N 1.696 124.507 122.820 -0.015 0.000 2.425 32 A HA 0.351 4.664 4.320 -0.011 0.000 0.249 32 A C -0.364 177.103 177.584 -0.194 0.000 1.084 32 A CA 0.020 51.991 52.037 -0.109 0.000 0.781 32 A CB 0.092 19.020 19.000 -0.120 0.000 1.019 32 A HN 0.596 nan 8.150 nan 0.000 0.490 33 H N 2.045 120.906 119.070 -0.348 0.000 2.819 33 H HA 0.430 4.979 4.556 -0.011 0.000 0.303 33 H C -0.221 174.827 175.328 -0.466 0.000 1.058 33 H CA 0.754 56.634 56.048 -0.281 0.000 1.471 33 H CB -0.201 29.461 29.762 -0.166 0.000 1.480 33 H HN 0.698 nan 8.280 nan 0.000 0.517 34 H N 2.243 121.143 119.070 -0.283 0.000 2.949 34 H HA 0.253 4.802 4.556 -0.011 0.000 0.356 34 H C -0.400 174.752 175.328 -0.294 0.000 1.212 34 H CA -0.863 55.042 56.048 -0.240 0.000 1.136 34 H CB 1.042 30.730 29.762 -0.123 0.000 1.869 34 H HN 0.308 nan 8.280 nan 0.000 0.556 35 V N 1.982 121.874 119.914 -0.036 0.000 2.740 35 V HA 0.010 4.123 4.120 -0.011 0.000 0.303 35 V C 0.999 177.057 176.094 -0.060 0.000 1.054 35 V CA -0.076 62.183 62.300 -0.069 0.000 1.106 35 V CB 0.897 32.697 31.823 -0.037 0.000 0.957 35 V HN 0.843 nan 8.190 nan 0.000 0.486 36 S N 4.605 120.261 115.700 -0.073 0.000 2.579 36 S HA 0.198 4.661 4.470 -0.011 0.000 0.275 36 S C 1.054 175.573 174.600 -0.135 0.000 1.345 36 S CA -0.252 57.892 58.200 -0.093 0.000 1.031 36 S CB 0.737 63.891 63.200 -0.076 0.000 0.892 36 S HN 0.630 nan 8.310 nan 0.000 0.529 37 R N 1.751 122.098 120.500 -0.255 0.000 2.113 37 R HA -0.185 4.149 4.340 -0.011 0.000 0.244 37 R C 2.265 178.368 176.300 -0.329 0.000 1.142 37 R CA 2.282 58.065 56.100 -0.529 0.000 0.953 37 R CB -0.804 28.983 30.300 -0.856 0.000 0.860 37 R HN 0.920 nan 8.270 nan 0.000 0.438 38 N N -0.217 118.375 118.700 -0.180 0.000 2.244 38 N HA -0.143 4.590 4.740 -0.011 0.000 0.183 38 N C 1.447 176.966 175.510 0.016 0.000 1.016 38 N CA 1.005 54.036 53.050 -0.031 0.000 0.866 38 N CB 0.142 38.617 38.487 -0.021 0.000 0.980 38 N HN -0.012 nan 8.380 nan 0.000 0.430 39 K N 1.042 121.436 120.400 -0.011 0.000 2.001 39 K HA 0.001 4.314 4.320 -0.011 0.000 0.208 39 K C 1.868 178.491 176.600 0.038 0.000 1.048 39 K CA 0.983 57.276 56.287 0.010 0.000 0.932 39 K CB -0.281 32.214 32.500 -0.008 0.000 0.715 39 K HN 0.263 nan 8.250 nan 0.000 0.437 40 R N -0.460 120.063 120.500 0.038 0.000 2.185 40 R HA -0.142 4.191 4.340 -0.011 0.000 0.247 40 R C 2.196 178.598 176.300 0.169 0.000 1.159 40 R CA 1.257 57.415 56.100 0.096 0.000 0.988 40 R CB -0.479 29.889 30.300 0.113 0.000 0.871 40 R HN 0.300 nan 8.270 nan 0.000 0.458 41 G N 0.489 109.413 108.800 0.206 0.000 2.471 41 G HA2 -0.221 3.732 3.960 -0.011 0.000 0.219 41 G HA3 -0.221 3.732 3.960 -0.011 0.000 0.219 41 G C 1.230 176.205 174.900 0.124 0.000 1.125 41 G CA 0.171 45.406 45.100 0.224 0.000 0.775 41 G HN 0.225 nan 8.290 nan 0.000 0.548 42 Q N 0.329 120.183 119.800 0.090 0.000 2.123 42 Q HA -0.038 4.296 4.340 -0.011 0.000 0.199 42 Q C 2.883 178.917 176.000 0.056 0.000 0.966 42 Q CA 1.636 57.476 55.803 0.063 0.000 0.845 42 Q CB -0.893 27.873 28.738 0.047 0.000 0.907 42 Q HN 0.614 nan 8.270 nan 0.000 0.439 43 V N -3.115 116.834 119.914 0.058 0.000 3.125 43 V HA 0.181 4.295 4.120 -0.011 0.000 0.249 43 V C 1.138 177.260 176.094 0.048 0.000 1.113 43 V CA -0.127 62.201 62.300 0.046 0.000 1.106 43 V CB -0.063 31.784 31.823 0.039 0.000 0.768 43 V HN -0.080 nan 8.190 nan 0.000 0.468 44 V N 3.693 123.644 119.914 0.062 0.000 2.421 44 V HA 0.618 4.731 4.120 -0.011 0.000 0.271 44 V C 1.233 177.354 176.094 0.045 0.000 1.031 44 V CA 0.941 63.275 62.300 0.057 0.000 1.032 44 V CB -0.924 30.942 31.823 0.071 0.000 1.009 44 V HN 1.060 nan 8.190 nan 0.000 0.477 45 G N 5.303 114.126 108.800 0.038 0.000 2.750 45 G HA2 -0.242 3.711 3.960 -0.011 0.000 0.228 45 G HA3 -0.242 3.711 3.960 -0.011 0.000 0.228 45 G C 0.643 175.561 174.900 0.029 0.000 1.367 45 G CA 0.267 45.386 45.100 0.031 0.000 0.871 45 G HN 1.049 nan 8.290 nan 0.000 0.560 46 T N -1.902 112.666 114.554 0.025 0.000 2.914 46 T HA 0.245 4.588 4.350 -0.011 0.000 0.240 46 T C 1.290 176.007 174.700 0.028 0.000 1.025 46 T CA 0.999 63.113 62.100 0.023 0.000 1.198 46 T CB -0.027 68.851 68.868 0.016 0.000 0.892 46 T HN 0.783 nan 8.240 nan 0.000 0.417 47 R N 2.908 123.425 120.500 0.028 0.000 3.097 47 R HA 0.257 4.590 4.340 -0.011 0.000 0.253 47 R C 0.764 177.087 176.300 0.038 0.000 0.766 47 R CA 0.548 56.668 56.100 0.033 0.000 1.062 47 R CB -0.893 29.426 30.300 0.032 0.000 0.935 47 R HN 0.707 nan 8.270 nan 0.000 0.388 48 G N 1.240 110.066 108.800 0.043 0.000 2.503 48 G HA2 0.520 4.473 3.960 -0.011 0.000 0.257 48 G HA3 0.520 4.473 3.960 -0.011 0.000 0.257 48 G C 0.002 174.940 174.900 0.062 0.000 1.214 48 G CA 0.150 45.282 45.100 0.053 0.000 0.839 48 G HN 0.761 nan 8.290 nan 0.000 0.559 49 G N -0.736 108.116 108.800 0.085 0.000 2.525 49 G HA2 0.249 4.202 3.960 -0.011 0.000 0.685 49 G HA3 0.249 4.202 3.960 -0.011 0.000 0.685 49 G C -0.787 174.202 174.900 0.149 0.000 1.285 49 G CA -0.677 44.490 45.100 0.111 0.000 0.849 49 G HN 1.164 nan 8.290 nan 0.000 0.653 50 F N 3.382 123.360 119.950 0.047 0.000 2.404 50 F HA 0.569 5.089 4.527 -0.011 0.000 0.359 50 F C 1.780 177.619 175.800 0.066 0.000 1.134 50 F CA -0.821 57.211 58.000 0.052 0.000 1.160 50 F CB 0.551 39.579 39.000 0.048 0.000 1.186 50 F HN 0.434 nan 8.300 nan 0.000 0.526 51 R N 4.135 124.347 120.500 -0.479 0.000 2.586 51 R HA 0.277 4.610 4.340 -0.011 0.000 0.336 51 R C 0.514 176.547 176.300 -0.446 0.000 1.060 51 R CA -0.089 55.811 56.100 -0.334 0.000 1.079 51 R CB -0.268 29.957 30.300 -0.123 0.000 1.317 51 R HN 0.710 nan 8.270 nan 0.000 0.568 52 G N 1.547 109.745 108.800 -1.004 0.000 2.432 52 G HA2 0.275 4.228 3.960 -0.011 0.000 0.239 52 G HA3 0.275 4.228 3.960 -0.011 0.000 0.239 52 G C 0.253 175.060 174.900 -0.154 0.000 1.291 52 G CA 0.367 45.133 45.100 -0.556 0.000 0.863 52 G HN 0.617 nan 8.290 nan 0.000 0.560 53 C N -1.155 118.171 119.300 0.044 0.000 3.165 53 C HA 0.748 5.201 4.460 -0.011 0.000 0.345 53 C C -0.364 174.720 174.990 0.157 0.000 1.367 53 C CA -1.012 58.081 59.018 0.126 0.000 1.205 53 C CB 1.165 28.998 27.740 0.154 0.000 1.447 53 C HN 0.834 nan 8.230 nan 0.000 0.451 54 T N 1.440 116.041 114.554 0.079 0.000 2.809 54 T HA 0.592 4.935 4.350 -0.011 0.000 0.284 54 T C -0.454 174.211 174.700 -0.058 0.000 0.992 54 T CA -0.305 61.820 62.100 0.042 0.000 0.957 54 T CB 1.438 70.313 68.868 0.011 0.000 0.942 54 T HN 0.808 nan 8.240 nan 0.000 0.439 55 V N 4.611 124.544 119.914 0.031 0.000 2.368 55 V HA 0.251 4.364 4.120 -0.011 0.000 0.266 55 V C -0.399 175.671 176.094 -0.039 0.000 1.045 55 V CA -0.837 61.475 62.300 0.020 0.000 0.899 55 V CB 0.541 32.376 31.823 0.020 0.000 1.006 55 V HN 0.796 nan 8.190 nan 0.000 0.470 56 W N 7.713 128.812 121.300 -0.335 0.000 2.288 56 W HA 0.480 5.132 4.660 -0.014 0.000 0.325 56 W C -1.112 175.349 176.519 -0.096 0.000 1.019 56 W CA -0.960 56.230 57.345 -0.258 0.000 1.403 56 W CB 1.111 30.260 29.460 -0.518 0.000 1.226 56 W HN 0.425 nan 8.180 nan 0.000 0.391 57 L N 5.684 126.780 121.223 -0.211 0.000 2.305 57 L HA 0.374 4.707 4.340 -0.011 0.000 0.281 57 L C 0.632 177.472 176.870 -0.049 0.000 1.085 57 L CA 0.180 54.969 54.840 -0.086 0.000 0.813 57 L CB 1.328 43.301 42.059 -0.143 0.000 1.157 57 L HN 0.224 nan 8.230 nan 0.000 0.436 58 T N 1.669 116.333 114.554 0.183 0.000 2.933 58 T HA 0.820 5.163 4.350 -0.011 0.000 0.305 58 T C -0.500 174.425 174.700 0.375 0.000 1.092 58 T CA 0.038 62.328 62.100 0.317 0.000 1.008 58 T CB 1.808 70.963 68.868 0.479 0.000 1.102 58 T HN 0.972 nan 8.240 nan 0.000 0.469 59 G N 2.400 111.378 108.800 0.297 0.000 2.337 59 G HA2 0.328 4.281 3.960 -0.011 0.000 0.298 59 G HA3 0.328 4.281 3.960 -0.011 0.000 0.298 59 G C -1.562 173.195 174.900 -0.239 0.000 1.335 59 G CA -0.980 44.110 45.100 -0.016 0.000 0.875 59 G HN 0.871 nan 8.290 nan 0.000 0.579 60 L N 0.715 121.690 121.223 -0.414 0.000 2.482 60 L HA 0.359 4.692 4.340 -0.011 0.000 0.273 60 L C 1.588 178.412 176.870 -0.077 0.000 1.228 60 L CA -0.128 54.552 54.840 -0.266 0.000 0.827 60 L CB 0.977 42.930 42.059 -0.176 0.000 1.099 60 L HN 0.614 nan 8.230 nan 0.000 0.494 61 S N 1.005 116.693 115.700 -0.021 0.000 2.575 61 S HA 0.227 4.690 4.470 -0.011 0.000 0.295 61 S C 1.019 175.751 174.600 0.219 0.000 1.267 61 S CA 0.561 58.819 58.200 0.097 0.000 1.074 61 S CB -0.153 63.122 63.200 0.125 0.000 0.829 61 S HN 0.973 nan 8.310 nan 0.000 0.497 62 G N 3.430 112.303 108.800 0.122 0.000 2.176 62 G HA2 -0.270 3.684 3.960 -0.011 0.000 0.253 62 G HA3 -0.270 3.684 3.960 -0.011 0.000 0.253 62 G C 0.952 175.857 174.900 0.009 0.000 0.979 62 G CA 0.360 45.512 45.100 0.087 0.000 0.641 62 G HN 1.409 nan 8.290 nan 0.000 0.530 63 A N -0.192 122.617 122.820 -0.018 0.000 2.121 63 A HA 0.478 4.791 4.320 -0.011 0.000 0.218 63 A C 2.563 180.105 177.584 -0.071 0.000 1.154 63 A CA 2.383 54.379 52.037 -0.069 0.000 0.679 63 A CB -0.394 18.542 19.000 -0.107 0.000 0.795 63 A HN 2.517 nan 8.150 nan 0.000 0.458 64 G N -1.473 107.296 108.800 -0.052 0.000 2.155 64 G HA2 -0.158 3.795 3.960 -0.011 0.000 0.130 64 G HA3 -0.158 3.795 3.960 -0.011 0.000 0.130 64 G C 0.751 175.617 174.900 -0.057 0.000 1.027 64 G CA 0.419 45.489 45.100 -0.051 0.000 0.705 64 G HN 0.429 nan 8.290 nan 0.000 0.496 65 K N 0.017 120.376 120.400 -0.069 0.000 2.002 65 K HA -0.065 4.248 4.320 -0.011 0.000 0.209 65 K C 2.553 179.090 176.600 -0.106 0.000 1.048 65 K CA 1.942 58.171 56.287 -0.096 0.000 0.930 65 K CB -0.394 32.030 32.500 -0.127 0.000 0.714 65 K HN 0.277 nan 8.250 nan 0.000 0.438 66 T N 0.986 115.477 114.554 -0.105 0.000 2.684 66 T HA -0.156 4.187 4.350 -0.011 0.000 0.267 66 T C 2.003 176.691 174.700 -0.021 0.000 1.036 66 T CA 1.975 64.017 62.100 -0.097 0.000 1.148 66 T CB -0.501 68.306 68.868 -0.102 0.000 0.863 66 T HN 0.300 nan 8.240 nan 0.000 0.436 67 T N 2.475 117.028 114.554 -0.001 0.000 2.684 67 T HA -0.048 4.295 4.350 -0.011 0.000 0.267 67 T C 1.937 176.670 174.700 0.056 0.000 1.036 67 T CA 0.910 63.045 62.100 0.058 0.000 1.148 67 T CB -0.303 68.580 68.868 0.025 0.000 0.863 67 T HN 0.207 nan 8.240 nan 0.000 0.436 68 I N 1.250 121.817 120.570 -0.006 0.000 2.315 68 I HA -0.083 4.080 4.170 -0.011 0.000 0.248 68 I C 2.705 178.802 176.117 -0.033 0.000 1.117 68 I CA 1.057 62.338 61.300 -0.032 0.000 1.404 68 I CB -1.396 36.570 38.000 -0.057 0.000 1.071 68 I HN 0.260 nan 8.210 nan 0.000 0.419 69 S N 0.739 116.421 115.700 -0.030 0.000 2.368 69 S HA -0.183 4.280 4.470 -0.011 0.000 0.224 69 S C 2.085 176.703 174.600 0.030 0.000 1.029 69 S CA 0.875 59.049 58.200 -0.044 0.000 0.988 69 S CB -0.400 62.739 63.200 -0.102 0.000 0.838 69 S HN 0.346 nan 8.310 nan 0.000 0.462 70 F N 2.653 122.547 119.950 -0.094 0.000 2.102 70 F HA 0.087 4.606 4.527 -0.013 0.000 0.298 70 F C 2.344 178.121 175.800 -0.038 0.000 1.105 70 F CA 1.195 59.153 58.000 -0.071 0.000 1.239 70 F CB -1.196 37.765 39.000 -0.065 0.000 0.991 70 F HN 0.265 nan 8.300 nan 0.000 0.474 71 A N 0.125 122.844 122.820 -0.169 0.000 1.930 71 A HA -0.103 4.210 4.320 -0.011 0.000 0.217 71 A C 2.126 179.626 177.584 -0.139 0.000 1.175 71 A CA 1.476 53.358 52.037 -0.258 0.000 0.627 71 A CB -1.215 17.705 19.000 -0.133 0.000 0.815 71 A HN 0.474 nan 8.150 nan 0.000 0.443 72 L N 0.315 121.487 121.223 -0.085 0.000 2.017 72 L HA -0.171 4.162 4.340 -0.011 0.000 0.208 72 L C 2.313 179.180 176.870 -0.005 0.000 1.073 72 L CA 2.741 57.552 54.840 -0.048 0.000 0.745 72 L CB -0.735 41.278 42.059 -0.077 0.000 0.894 72 L HN 0.625 nan 8.230 nan 0.000 0.432 73 E N -0.575 119.603 120.200 -0.035 0.000 2.070 73 E HA -0.280 4.063 4.350 -0.011 0.000 0.197 73 E C 1.948 178.528 176.600 -0.034 0.000 1.004 73 E CA 1.822 58.212 56.400 -0.017 0.000 0.805 73 E CB -0.185 29.520 29.700 0.008 0.000 0.744 73 E HN 0.656 nan 8.360 nan 0.000 0.451 74 E N -0.451 119.661 120.200 -0.147 0.000 2.058 74 E HA -0.240 4.104 4.350 -0.011 0.000 0.194 74 E C 2.027 178.604 176.600 -0.039 0.000 0.997 74 E CA 1.357 57.655 56.400 -0.169 0.000 0.801 74 E CB -0.407 29.066 29.700 -0.378 0.000 0.746 74 E HN 0.422 nan 8.360 nan 0.000 0.450 75 Y N 1.718 121.970 120.300 -0.080 0.000 2.128 75 Y HA -0.225 4.319 4.550 -0.010 0.000 0.284 75 Y C 2.048 178.012 175.900 0.108 0.000 1.154 75 Y CA 1.444 59.559 58.100 0.025 0.000 1.149 75 Y CB -0.278 38.144 38.460 -0.063 0.000 0.976 75 Y HN -0.064 nan 8.280 nan 0.000 0.505 76 L N -1.436 119.930 121.223 0.239 0.000 2.027 76 L HA -0.205 4.128 4.340 -0.011 0.000 0.206 76 L C 2.406 179.314 176.870 0.063 0.000 1.074 76 L CA 1.147 56.094 54.840 0.178 0.000 0.745 76 L CB -0.838 41.294 42.059 0.122 0.000 0.898 76 L HN 0.085 nan 8.230 nan 0.000 0.433 77 V N -0.791 119.137 119.914 0.024 0.000 2.343 77 V HA -0.279 3.834 4.120 -0.011 0.000 0.247 77 V C 2.556 178.610 176.094 -0.066 0.000 1.051 77 V CA 2.023 64.318 62.300 -0.009 0.000 1.036 77 V CB -0.339 31.482 31.823 -0.005 0.000 0.654 77 V HN 0.376 nan 8.190 nan 0.000 0.451 78 S N -1.118 114.510 115.700 -0.119 0.000 2.442 78 S HA -0.175 4.288 4.470 -0.011 0.000 0.236 78 S C 1.430 175.736 174.600 -0.491 0.000 1.007 78 S CA 1.255 59.289 58.200 -0.276 0.000 0.965 78 S CB -0.316 62.684 63.200 -0.332 0.000 0.773 78 S HN 0.783 nan 8.310 nan 0.000 0.504 79 H N -0.267 118.636 119.070 -0.278 0.000 2.542 79 H HA 0.572 5.121 4.556 -0.011 0.000 0.283 79 H C 0.908 176.170 175.328 -0.110 0.000 1.059 79 H CA 0.156 56.062 56.048 -0.237 0.000 1.162 79 H CB 0.234 29.775 29.762 -0.368 0.000 1.539 79 H HN 0.269 nan 8.280 nan 0.000 0.543 80 A N 0.403 123.209 122.820 -0.023 0.000 2.969 80 A HA -0.216 4.097 4.320 -0.011 0.000 0.252 80 A C -0.073 177.525 177.584 0.023 0.000 1.377 80 A CA 0.440 52.473 52.037 -0.007 0.000 0.859 80 A CB -2.682 16.307 19.000 -0.018 0.000 1.077 80 A HN 0.327 nan 8.150 nan 0.000 0.671 81 I N 0.716 121.310 120.570 0.041 0.000 2.306 81 I HA 0.348 4.511 4.170 -0.011 0.000 0.288 81 I C -2.221 173.924 176.117 0.046 0.000 1.036 81 I CA -2.243 59.083 61.300 0.044 0.000 1.221 81 I CB 1.350 39.383 38.000 0.055 0.000 1.385 81 I HN -0.005 nan 8.210 nan 0.000 0.472 82 P HA 0.005 nan 4.420 nan 0.000 0.262 82 P C -0.741 176.603 177.300 0.073 0.000 1.182 82 P CA -0.125 63.011 63.100 0.061 0.000 0.761 82 P CB 0.299 32.035 31.700 0.061 0.000 0.795 83 C N 2.960 122.315 119.300 0.092 0.000 3.291 83 C HA 0.819 5.272 4.460 -0.011 0.000 0.316 83 C C -1.663 173.416 174.990 0.149 0.000 1.391 83 C CA -0.974 58.100 59.018 0.094 0.000 1.394 83 C CB 1.103 28.875 27.740 0.053 0.000 1.744 83 C HN 0.540 nan 8.230 nan 0.000 0.461 84 Y N 0.631 120.870 120.300 -0.101 0.000 2.482 84 Y HA 0.617 5.161 4.550 -0.010 0.000 0.334 84 Y C -0.444 175.309 175.900 -0.244 0.000 1.091 84 Y CA -0.012 57.958 58.100 -0.217 0.000 1.027 84 Y CB 2.093 40.278 38.460 -0.458 0.000 1.306 84 Y HN 1.107 nan 8.280 nan 0.000 0.446 85 S N 6.103 121.355 115.700 -0.747 0.000 2.437 85 S HA 0.710 5.173 4.470 -0.011 0.000 0.305 85 S C -1.453 172.779 174.600 -0.614 0.000 1.109 85 S CA -0.545 57.337 58.200 -0.531 0.000 1.099 85 S CB 0.136 63.107 63.200 -0.381 0.000 1.004 85 S HN 0.619 nan 8.310 nan 0.000 0.475 86 L N 5.051 126.084 121.223 -0.316 0.000 2.307 86 L HA 0.629 4.962 4.340 -0.011 0.000 0.284 86 L C -0.475 176.259 176.870 -0.227 0.000 1.023 86 L CA -0.588 54.176 54.840 -0.127 0.000 0.810 86 L CB 1.400 43.532 42.059 0.122 0.000 1.231 86 L HN 0.768 nan 8.230 nan 0.000 0.423 87 D N 1.261 121.538 120.400 -0.205 0.000 2.812 87 D HA 0.246 4.879 4.640 -0.011 0.000 0.318 87 D C 0.836 177.075 176.300 -0.100 0.000 1.234 87 D CA -0.246 53.432 54.000 -0.535 0.000 0.989 87 D CB 0.679 41.217 40.800 -0.438 0.000 1.442 87 D HN 0.326 nan 8.370 nan 0.000 0.537 88 G N -0.628 108.103 108.800 -0.115 0.000 2.422 88 G HA2 -0.227 3.726 3.960 -0.011 0.000 0.218 88 G HA3 -0.227 3.726 3.960 -0.011 0.000 0.218 88 G C 0.834 175.710 174.900 -0.040 0.000 1.146 88 G CA 0.993 46.127 45.100 0.057 0.000 0.769 88 G HN 0.500 nan 8.290 nan 0.000 0.547 89 D N 1.347 121.723 120.400 -0.039 0.000 2.104 89 D HA -0.136 4.497 4.640 -0.011 0.000 0.194 89 D C 2.248 178.569 176.300 0.035 0.000 0.994 89 D CA 1.573 55.579 54.000 0.011 0.000 0.830 89 D CB -0.217 40.572 40.800 -0.018 0.000 0.959 89 D HN 0.507 nan 8.370 nan 0.000 0.452 90 N N 0.044 118.756 118.700 0.019 0.000 2.373 90 N HA -0.040 4.693 4.740 -0.011 0.000 0.181 90 N C 1.457 177.023 175.510 0.093 0.000 1.082 90 N CA 0.272 53.364 53.050 0.070 0.000 0.885 90 N CB -0.062 38.476 38.487 0.085 0.000 0.977 90 N HN 0.108 nan 8.380 nan 0.000 0.462 91 V N 0.594 120.557 119.914 0.083 0.000 2.521 91 V HA 0.133 4.247 4.120 -0.011 0.000 0.239 91 V C 2.554 178.640 176.094 -0.014 0.000 1.053 91 V CA 0.817 63.168 62.300 0.085 0.000 1.073 91 V CB -0.431 31.493 31.823 0.169 0.000 0.746 91 V HN 0.230 nan 8.190 nan 0.000 0.476 92 R N -0.041 120.387 120.500 -0.119 0.000 2.115 92 R HA -0.131 4.202 4.340 -0.011 0.000 0.230 92 R C 1.518 177.631 176.300 -0.313 0.000 1.111 92 R CA 1.420 57.362 56.100 -0.264 0.000 0.976 92 R CB -0.061 30.021 30.300 -0.364 0.000 0.870 92 R HN 0.612 nan 8.270 nan 0.000 0.445 93 H N -1.470 117.633 119.070 0.055 0.000 2.488 93 H HA 0.316 4.865 4.556 -0.011 0.000 0.294 93 H C 0.528 175.881 175.328 0.041 0.000 1.088 93 H CA 0.467 56.540 56.048 0.042 0.000 1.086 93 H CB 1.048 30.835 29.762 0.041 0.000 1.569 93 H HN 0.417 nan 8.280 nan 0.000 0.548 94 G N 0.405 109.256 108.800 0.085 0.000 2.825 94 G HA2 0.044 3.997 3.960 -0.011 0.000 0.191 94 G HA3 0.044 3.997 3.960 -0.011 0.000 0.191 94 G C 0.949 175.879 174.900 0.051 0.000 1.708 94 G CA -0.214 44.932 45.100 0.078 0.000 0.813 94 G HN 0.173 nan 8.290 nan 0.000 0.799 95 L N 1.248 122.502 121.223 0.051 0.000 2.021 95 L HA -0.021 4.312 4.340 -0.011 0.000 0.215 95 L C 1.540 178.415 176.870 0.009 0.000 1.074 95 L CA 2.245 57.107 54.840 0.037 0.000 0.760 95 L CB -0.758 41.334 42.059 0.055 0.000 0.889 95 L HN 0.454 nan 8.230 nan 0.000 0.433 96 N N -1.068 117.625 118.700 -0.011 0.000 2.251 96 N HA 0.035 4.768 4.740 -0.011 0.000 0.217 96 N C 1.178 176.659 175.510 -0.049 0.000 1.124 96 N CA -0.100 52.922 53.050 -0.045 0.000 0.843 96 N CB 0.101 38.538 38.487 -0.084 0.000 1.024 96 N HN 0.379 nan 8.380 nan 0.000 0.501 97 R N 1.443 121.937 120.500 -0.010 0.000 2.237 97 R HA -0.061 4.272 4.340 -0.011 0.000 0.219 97 R C 0.372 176.669 176.300 -0.006 0.000 1.080 97 R CA 1.225 57.333 56.100 0.013 0.000 0.995 97 R CB -0.327 30.011 30.300 0.063 0.000 0.875 97 R HN 0.236 nan 8.270 nan 0.000 0.462 98 N N 0.840 119.529 118.700 -0.019 0.000 2.313 98 N HA 0.073 4.807 4.740 -0.011 0.000 0.207 98 N C -0.215 175.262 175.510 -0.054 0.000 1.141 98 N CA -0.020 53.015 53.050 -0.024 0.000 0.830 98 N CB 0.100 38.580 38.487 -0.012 0.000 1.008 98 N HN 0.205 nan 8.380 nan 0.000 0.481 99 L N -0.192 120.975 121.223 -0.093 0.000 2.329 99 L HA 0.677 5.010 4.340 -0.011 0.000 0.279 99 L C 0.933 177.639 176.870 -0.273 0.000 1.014 99 L CA -0.966 53.785 54.840 -0.149 0.000 0.814 99 L CB 1.955 43.923 42.059 -0.151 0.000 1.257 99 L HN 0.139 nan 8.230 nan 0.000 0.424 100 G N 0.876 109.501 108.800 -0.292 0.000 3.019 100 G HA2 0.365 4.318 3.960 -0.011 0.000 0.152 100 G HA3 0.365 4.318 3.960 -0.011 0.000 0.152 100 G C -0.186 174.319 174.900 -0.658 0.000 1.320 100 G CA -0.170 44.631 45.100 -0.498 0.000 1.013 100 G HN 0.460 nan 8.290 nan 0.000 0.593 101 F N 1.023 121.002 119.950 0.048 0.000 2.683 101 F HA 0.278 4.798 4.527 -0.011 0.000 0.306 101 F C 1.589 177.426 175.800 0.061 0.000 1.102 101 F CA -0.359 57.676 58.000 0.057 0.000 1.244 101 F CB 0.433 39.474 39.000 0.067 0.000 1.029 101 F HN 0.236 nan 8.300 nan 0.000 0.545 102 S N 0.373 116.162 115.700 0.149 0.000 2.584 102 S HA 0.118 4.581 4.470 -0.011 0.000 0.270 102 S C -1.703 172.964 174.600 0.112 0.000 1.346 102 S CA -0.941 57.329 58.200 0.117 0.000 1.018 102 S CB 0.969 64.210 63.200 0.069 0.000 0.899 102 S HN -0.096 nan 8.310 nan 0.000 0.542 103 P HA -0.028 nan 4.420 nan 0.000 0.216 103 P C 1.751 179.095 177.300 0.074 0.000 1.153 103 P CA 1.714 64.878 63.100 0.107 0.000 0.858 103 P CB -0.490 31.246 31.700 0.061 0.000 0.789 104 G N -0.461 108.364 108.800 0.041 0.000 2.422 104 G HA2 -0.241 3.712 3.960 -0.011 0.000 0.218 104 G HA3 -0.241 3.712 3.960 -0.011 0.000 0.218 104 G C 1.227 176.137 174.900 0.018 0.000 1.146 104 G CA 0.878 45.991 45.100 0.022 0.000 0.769 104 G HN 0.180 nan 8.290 nan 0.000 0.547 105 D N 0.278 120.686 120.400 0.014 0.000 2.178 105 D HA -0.005 4.628 4.640 -0.011 0.000 0.202 105 D C 2.721 179.010 176.300 -0.019 0.000 0.974 105 D CA 0.472 54.461 54.000 -0.019 0.000 0.841 105 D CB -0.127 40.641 40.800 -0.054 0.000 0.953 105 D HN 0.252 nan 8.370 nan 0.000 0.478 106 R N 0.342 120.862 120.500 0.032 0.000 2.148 106 R HA -0.044 4.289 4.340 -0.011 0.000 0.223 106 R C 2.089 178.429 176.300 0.067 0.000 1.088 106 R CA 0.868 57.004 56.100 0.060 0.000 0.985 106 R CB -0.018 30.369 30.300 0.145 0.000 0.880 106 R HN 0.299 nan 8.270 nan 0.000 0.451 107 E N 1.033 121.277 120.200 0.073 0.000 2.072 107 E HA -0.216 4.127 4.350 -0.011 0.000 0.190 107 E C 1.769 178.387 176.600 0.029 0.000 0.982 107 E CA 1.055 57.496 56.400 0.068 0.000 0.803 107 E CB 0.175 29.907 29.700 0.053 0.000 0.755 107 E HN 0.108 nan 8.360 nan 0.000 0.453 108 E N 1.321 121.526 120.200 0.007 0.000 2.077 108 E HA -0.220 4.123 4.350 -0.011 0.000 0.193 108 E C 1.785 178.370 176.600 -0.026 0.000 0.989 108 E CA 1.579 57.973 56.400 -0.010 0.000 0.800 108 E CB -0.449 29.240 29.700 -0.019 0.000 0.746 108 E HN 0.363 nan 8.360 nan 0.000 0.452 109 N N -0.108 118.565 118.700 -0.046 0.000 2.037 109 N HA -0.220 4.513 4.740 -0.011 0.000 0.196 109 N C 1.910 177.356 175.510 -0.107 0.000 1.034 109 N CA 1.944 54.936 53.050 -0.097 0.000 0.861 109 N CB -0.204 38.216 38.487 -0.112 0.000 1.039 109 N HN 0.257 nan 8.380 nan 0.000 0.427 110 I N 0.586 121.134 120.570 -0.037 0.000 2.500 110 I HA -0.130 4.033 4.170 -0.011 0.000 0.252 110 I C 2.758 178.931 176.117 0.094 0.000 1.142 110 I CA 0.320 61.647 61.300 0.045 0.000 1.451 110 I CB -0.202 37.884 38.000 0.144 0.000 1.093 110 I HN 0.184 nan 8.210 nan 0.000 0.430 111 R N 1.093 121.620 120.500 0.044 0.000 2.070 111 R HA -0.147 4.186 4.340 -0.011 0.000 0.233 111 R C 2.462 178.791 176.300 0.048 0.000 1.137 111 R CA 1.499 57.621 56.100 0.037 0.000 0.945 111 R CB -0.107 30.199 30.300 0.010 0.000 0.845 111 R HN 0.252 nan 8.270 nan 0.000 0.430 112 R N 0.211 120.725 120.500 0.023 0.000 2.083 112 R HA -0.146 4.187 4.340 -0.011 0.000 0.237 112 R C 2.437 178.779 176.300 0.070 0.000 1.137 112 R CA 1.878 57.995 56.100 0.029 0.000 0.951 112 R CB -0.563 29.737 30.300 0.000 0.000 0.851 112 R HN 0.294 nan 8.270 nan 0.000 0.434 113 I N 0.798 121.394 120.570 0.043 0.000 2.151 113 I HA -0.348 3.815 4.170 -0.011 0.000 0.243 113 I C 2.670 178.967 176.117 0.300 0.000 1.080 113 I CA 1.619 62.977 61.300 0.098 0.000 1.339 113 I CB -0.446 37.476 38.000 -0.129 0.000 1.039 113 I HN 0.244 nan 8.210 nan 0.000 0.409 114 A N 0.012 123.041 122.820 0.349 0.000 1.902 114 A HA -0.199 4.115 4.320 -0.011 0.000 0.217 114 A C 2.243 179.987 177.584 0.268 0.000 1.181 114 A CA 1.518 53.808 52.037 0.423 0.000 0.623 114 A CB -0.437 18.696 19.000 0.223 0.000 0.818 114 A HN 0.374 nan 8.150 nan 0.000 0.443 115 E N -0.167 120.117 120.200 0.141 0.000 2.077 115 E HA -0.112 4.231 4.350 -0.011 0.000 0.193 115 E C 2.222 178.882 176.600 0.100 0.000 0.989 115 E CA 1.341 57.779 56.400 0.063 0.000 0.800 115 E CB -0.537 29.182 29.700 0.032 0.000 0.746 115 E HN 0.402 nan 8.360 nan 0.000 0.452 116 V N 1.647 121.664 119.914 0.172 0.000 2.358 116 V HA -0.224 3.890 4.120 -0.011 0.000 0.246 116 V C 2.483 178.810 176.094 0.389 0.000 1.047 116 V CA 1.599 64.038 62.300 0.232 0.000 1.035 116 V CB -0.884 31.104 31.823 0.275 0.000 0.658 116 V HN 0.230 nan 8.190 nan 0.000 0.452 117 A N 0.279 123.361 122.820 0.438 0.000 1.903 117 A HA -0.362 3.951 4.320 -0.011 0.000 0.219 117 A C 2.339 180.214 177.584 0.486 0.000 1.191 117 A CA 2.661 55.017 52.037 0.531 0.000 0.638 117 A CB -0.646 18.730 19.000 0.626 0.000 0.823 117 A HN 0.567 nan 8.150 nan 0.000 0.451 118 K N -0.249 120.282 120.400 0.218 0.000 2.063 118 K HA -0.138 4.175 4.320 -0.011 0.000 0.208 118 K C 1.900 178.528 176.600 0.047 0.000 1.048 118 K CA 1.673 57.890 56.287 -0.118 0.000 0.928 118 K CB -0.376 31.859 32.500 -0.441 0.000 0.713 118 K HN 0.512 nan 8.250 nan 0.000 0.442 119 L N -0.108 121.145 121.223 0.050 0.000 2.083 119 L HA -0.155 4.179 4.340 -0.011 0.000 0.209 119 L C 2.346 179.191 176.870 -0.043 0.000 1.083 119 L CA 1.174 55.989 54.840 -0.041 0.000 0.752 119 L CB -0.478 41.500 42.059 -0.134 0.000 0.899 119 L HN 0.128 nan 8.230 nan 0.000 0.433 120 F N 0.119 120.132 119.950 0.105 0.000 2.186 120 F HA -0.139 4.382 4.527 -0.011 0.000 0.299 120 F C 2.618 178.499 175.800 0.136 0.000 1.090 120 F CA 1.125 59.193 58.000 0.113 0.000 1.307 120 F CB -0.654 38.438 39.000 0.154 0.000 1.019 120 F HN -0.011 nan 8.300 nan 0.000 0.489 121 A N -0.167 122.866 122.820 0.355 0.000 1.883 121 A HA -0.292 4.021 4.320 -0.011 0.000 0.217 121 A C 1.879 179.655 177.584 0.320 0.000 1.186 121 A CA 2.248 54.460 52.037 0.291 0.000 0.624 121 A CB -1.127 18.085 19.000 0.354 0.000 0.822 121 A HN 0.377 nan 8.150 nan 0.000 0.444 122 D N -0.423 120.143 120.400 0.277 0.000 2.178 122 D HA 0.018 4.651 4.640 -0.011 0.000 0.201 122 D C 1.786 178.243 176.300 0.262 0.000 0.980 122 D CA 1.275 55.435 54.000 0.267 0.000 0.842 122 D CB -0.155 40.691 40.800 0.076 0.000 0.948 122 D HN 0.354 nan 8.370 nan 0.000 0.472 123 A N -0.965 121.954 122.820 0.166 0.000 2.206 123 A HA 0.384 4.697 4.320 -0.011 0.000 0.211 123 A C 1.911 179.631 177.584 0.226 0.000 1.158 123 A CA 1.179 53.293 52.037 0.129 0.000 0.761 123 A CB -0.459 18.540 19.000 -0.002 0.000 0.801 123 A HN 0.472 nan 8.150 nan 0.000 0.473 124 G N -1.981 106.970 108.800 0.251 0.000 2.176 124 G HA2 -0.180 3.773 3.960 -0.011 0.000 0.232 124 G HA3 -0.180 3.773 3.960 -0.011 0.000 0.232 124 G C 0.073 174.936 174.900 -0.061 0.000 0.986 124 G CA 0.160 45.249 45.100 -0.018 0.000 0.643 124 G HN 0.393 nan 8.290 nan 0.000 0.522 125 L N 0.779 122.050 121.223 0.080 0.000 2.421 125 L HA 0.595 4.928 4.340 -0.011 0.000 0.263 125 L C 0.966 177.889 176.870 0.088 0.000 1.122 125 L CA -1.092 53.816 54.840 0.113 0.000 0.804 125 L CB 1.556 43.762 42.059 0.246 0.000 1.150 125 L HN -0.062 nan 8.230 nan 0.000 0.457 126 V N 1.407 121.362 119.914 0.069 0.000 2.405 126 V HA 0.032 4.145 4.120 -0.011 0.000 0.264 126 V C 0.046 176.190 176.094 0.084 0.000 1.048 126 V CA -0.354 61.986 62.300 0.067 0.000 0.966 126 V CB 0.879 32.726 31.823 0.039 0.000 1.015 126 V HN 0.756 nan 8.190 nan 0.000 0.477 127 C N 7.937 127.306 119.300 0.114 0.000 2.285 127 C HA 0.610 5.063 4.460 -0.011 0.000 0.335 127 C C 0.074 175.087 174.990 0.039 0.000 1.267 127 C CA -0.674 58.397 59.018 0.089 0.000 1.762 127 C CB -1.006 26.854 27.740 0.200 0.000 2.365 127 C HN 0.791 nan 8.230 nan 0.000 0.527 128 I N 6.608 127.151 120.570 -0.044 0.000 2.355 128 I HA 0.333 4.496 4.170 -0.011 0.000 0.288 128 I C 0.598 176.618 176.117 -0.160 0.000 0.999 128 I CA 0.089 61.334 61.300 -0.093 0.000 1.163 128 I CB 1.609 39.541 38.000 -0.112 0.000 1.316 128 I HN 0.710 nan 8.210 nan 0.000 0.454 129 T N 1.378 115.810 114.554 -0.204 0.000 2.895 129 T HA 0.533 4.876 4.350 -0.011 0.000 0.283 129 T C 0.189 174.589 174.700 -0.500 0.000 1.014 129 T CA -0.708 61.195 62.100 -0.328 0.000 1.037 129 T CB 1.667 70.317 68.868 -0.363 0.000 1.006 129 T HN 0.563 nan 8.240 nan 0.000 0.468 130 S N 1.377 116.640 115.700 -0.728 0.000 2.474 130 S HA 0.436 4.900 4.470 -0.011 0.000 0.224 130 S C -0.822 173.296 174.600 -0.804 0.000 1.209 130 S CA -0.881 56.928 58.200 -0.652 0.000 1.212 130 S CB -0.847 62.068 63.200 -0.476 0.000 1.137 130 S HN 0.598 nan 8.310 nan 0.000 0.446 131 F N 1.223 120.981 119.950 -0.320 0.000 2.421 131 F HA 0.533 5.054 4.527 -0.011 0.000 0.337 131 F C 0.680 176.431 175.800 -0.082 0.000 1.105 131 F CA -1.485 56.407 58.000 -0.180 0.000 1.049 131 F CB 0.702 39.600 39.000 -0.170 0.000 1.139 131 F HN 0.167 nan 8.300 nan 0.000 0.479 132 I N 2.835 123.482 120.570 0.128 0.000 2.828 132 I HA -0.050 4.113 4.170 -0.011 0.000 0.292 132 I C 0.026 176.264 176.117 0.203 0.000 1.206 132 I CA 0.677 62.056 61.300 0.131 0.000 1.420 132 I CB 0.015 38.035 38.000 0.034 0.000 1.368 132 I HN 0.597 nan 8.210 nan 0.000 0.556 133 S N 6.837 122.707 115.700 0.284 0.000 2.279 133 S HA 0.322 4.785 4.470 -0.011 0.000 0.176 133 S C -1.699 172.952 174.600 0.084 0.000 1.554 133 S CA -1.082 57.272 58.200 0.257 0.000 1.242 133 S CB 1.078 64.613 63.200 0.558 0.000 1.163 133 S HN 0.463 nan 8.310 nan 0.000 0.449 134 P HA -0.009 nan 4.420 nan 0.000 0.218 134 P C -0.092 176.857 177.300 -0.586 0.000 1.149 134 P CA 0.662 63.439 63.100 -0.537 0.000 0.817 134 P CB -0.067 31.206 31.700 -0.712 0.000 0.785 135 F N -0.538 119.341 119.950 -0.118 0.000 2.410 135 F HA 0.461 4.982 4.527 -0.011 0.000 0.349 135 F C 1.919 177.643 175.800 -0.127 0.000 1.117 135 F CA -1.099 56.824 58.000 -0.127 0.000 1.104 135 F CB 0.971 39.931 39.000 -0.066 0.000 1.122 135 F HN -0.130 nan 8.300 nan 0.000 0.483 136 A N 3.638 126.481 122.820 0.038 0.000 1.917 136 A HA -0.280 4.033 4.320 -0.011 0.000 0.219 136 A C 2.290 179.863 177.584 -0.019 0.000 1.182 136 A CA 2.278 54.296 52.037 -0.032 0.000 0.633 136 A CB -0.638 18.329 19.000 -0.055 0.000 0.819 136 A HN 0.910 nan 8.150 nan 0.000 0.448 137 K N -0.038 120.369 120.400 0.012 0.000 2.020 137 K HA -0.245 4.068 4.320 -0.011 0.000 0.212 137 K C 1.342 177.925 176.600 -0.028 0.000 1.050 137 K CA 2.114 58.387 56.287 -0.022 0.000 0.929 137 K CB -0.455 32.022 32.500 -0.038 0.000 0.714 137 K HN 0.442 nan 8.250 nan 0.000 0.443 138 D N 0.307 120.727 120.400 0.033 0.000 2.144 138 D HA -0.129 4.504 4.640 -0.011 0.000 0.199 138 D C 2.115 178.352 176.300 -0.106 0.000 0.984 138 D CA 1.089 55.095 54.000 0.010 0.000 0.834 138 D CB -0.096 40.773 40.800 0.114 0.000 0.955 138 D HN 0.375 nan 8.370 nan 0.000 0.465 139 R N 0.600 121.035 120.500 -0.110 0.000 2.073 139 R HA -0.047 4.286 4.340 -0.011 0.000 0.229 139 R C 2.211 178.303 176.300 -0.346 0.000 1.120 139 R CA 0.584 56.526 56.100 -0.263 0.000 0.967 139 R CB -0.070 30.164 30.300 -0.111 0.000 0.862 139 R HN 0.107 nan 8.270 nan 0.000 0.436 140 E N 0.862 120.926 120.200 -0.225 0.000 2.150 140 E HA -0.144 4.199 4.350 -0.011 0.000 0.193 140 E C 1.604 178.036 176.600 -0.280 0.000 0.985 140 E CA 0.675 56.935 56.400 -0.233 0.000 0.814 140 E CB -0.144 29.472 29.700 -0.140 0.000 0.752 140 E HN 0.305 nan 8.360 nan 0.000 0.466 141 N N 0.315 118.874 118.700 -0.234 0.000 2.142 141 N HA -0.148 4.585 4.740 -0.011 0.000 0.186 141 N C 1.837 177.167 175.510 -0.299 0.000 1.023 141 N CA 1.192 54.111 53.050 -0.217 0.000 0.852 141 N CB 0.069 38.474 38.487 -0.137 0.000 0.998 141 N HN 0.078 nan 8.380 nan 0.000 0.424 142 A N 1.923 124.491 122.820 -0.420 0.000 1.892 142 A HA -0.206 4.107 4.320 -0.011 0.000 0.218 142 A C 2.262 179.346 177.584 -0.833 0.000 1.188 142 A CA 1.422 53.138 52.037 -0.535 0.000 0.631 142 A CB -0.820 17.629 19.000 -0.918 0.000 0.822 142 A HN 0.377 nan 8.150 nan 0.000 0.447 143 R N -0.361 119.330 120.500 -1.350 0.000 2.083 143 R HA -0.187 4.146 4.340 -0.011 0.000 0.237 143 R C 2.288 178.220 176.300 -0.614 0.000 1.137 143 R CA 2.055 57.245 56.100 -1.517 0.000 0.951 143 R CB -0.283 29.452 30.300 -0.941 0.000 0.851 143 R HN 0.553 nan 8.270 nan 0.000 0.434 144 K N 0.547 120.709 120.400 -0.397 0.000 2.057 144 K HA -0.109 4.204 4.320 -0.011 0.000 0.207 144 K C 2.132 178.635 176.600 -0.162 0.000 1.049 144 K CA 1.735 57.889 56.287 -0.222 0.000 0.931 144 K CB -0.126 32.268 32.500 -0.176 0.000 0.714 144 K HN 0.346 nan 8.250 nan 0.000 0.440 145 I N -1.778 118.694 120.570 -0.162 0.000 2.394 145 I HA -0.217 3.947 4.170 -0.011 0.000 0.251 145 I C 1.565 177.597 176.117 -0.143 0.000 1.136 145 I CA 1.533 62.753 61.300 -0.133 0.000 1.425 145 I CB -1.040 36.880 38.000 -0.134 0.000 1.079 145 I HN 0.155 nan 8.210 nan 0.000 0.425 146 H N 1.503 120.486 119.070 -0.144 0.000 2.326 146 H HA -0.044 4.506 4.556 -0.010 0.000 0.301 146 H C 2.270 177.566 175.328 -0.054 0.000 1.081 146 H CA 1.849 57.864 56.048 -0.054 0.000 1.334 146 H CB -0.051 29.713 29.762 0.003 0.000 1.385 146 H HN 0.416 nan 8.280 nan 0.000 0.504 147 E N -0.053 120.153 120.200 0.010 0.000 2.077 147 E HA -0.147 4.196 4.350 -0.011 0.000 0.193 147 E C 2.339 178.929 176.600 -0.018 0.000 0.989 147 E CA 1.122 57.514 56.400 -0.012 0.000 0.800 147 E CB -0.075 29.593 29.700 -0.054 0.000 0.746 147 E HN 0.248 nan 8.360 nan 0.000 0.452 148 S N 0.387 116.062 115.700 -0.041 0.000 2.387 148 S HA -0.181 4.282 4.470 -0.011 0.000 0.230 148 S C 1.857 176.441 174.600 -0.027 0.000 1.035 148 S CA 1.163 59.340 58.200 -0.039 0.000 1.014 148 S CB -0.086 63.082 63.200 -0.053 0.000 0.836 148 S HN 0.373 nan 8.310 nan 0.000 0.466 149 A N -0.085 122.719 122.820 -0.026 0.000 2.278 149 A HA 0.497 4.811 4.320 -0.011 0.000 0.212 149 A C 1.452 179.045 177.584 0.015 0.000 1.213 149 A CA 0.685 52.712 52.037 -0.016 0.000 0.840 149 A CB -0.768 18.210 19.000 -0.036 0.000 0.866 149 A HN 0.865 nan 8.150 nan 0.000 0.489 150 G N -0.726 108.089 108.800 0.026 0.000 2.249 150 G HA2 -0.230 3.723 3.960 -0.011 0.000 0.273 150 G HA3 -0.230 3.723 3.960 -0.011 0.000 0.273 150 G C -0.086 174.874 174.900 0.100 0.000 1.036 150 G CA 0.639 45.767 45.100 0.048 0.000 0.824 150 G HN 0.495 nan 8.290 nan 0.000 0.504 151 L N 0.102 121.403 121.223 0.129 0.000 2.322 151 L HA 0.470 4.803 4.340 -0.011 0.000 0.281 151 L C -2.002 174.959 176.870 0.151 0.000 1.014 151 L CA -2.486 52.476 54.840 0.204 0.000 0.815 151 L CB 2.040 44.263 42.059 0.274 0.000 1.247 151 L HN -0.145 nan 8.230 nan 0.000 0.421 152 P HA 0.045 nan 4.420 nan 0.000 0.268 152 P C -1.242 175.848 177.300 -0.349 0.000 1.204 152 P CA 0.169 63.148 63.100 -0.201 0.000 0.768 152 P CB 0.306 31.878 31.700 -0.213 0.000 0.842 153 F N 4.207 123.726 119.950 -0.718 0.000 2.499 153 F HA 0.527 5.047 4.527 -0.011 0.000 0.333 153 F C -1.411 173.972 175.800 -0.696 0.000 1.138 153 F CA -0.878 56.738 58.000 -0.640 0.000 0.945 153 F CB 0.724 39.470 39.000 -0.424 0.000 1.181 153 F HN 0.119 nan 8.300 nan 0.000 0.435 154 F N 4.797 124.509 119.950 -0.397 0.000 2.375 154 F HA 0.310 4.830 4.527 -0.012 0.000 0.361 154 F C 0.095 175.690 175.800 -0.341 0.000 1.117 154 F CA -0.798 57.052 58.000 -0.249 0.000 1.037 154 F CB 1.279 40.193 39.000 -0.142 0.000 1.192 154 F HN 0.440 nan 8.300 nan 0.000 0.452 155 E N 4.602 124.781 120.200 -0.035 0.000 2.229 155 E HA 0.346 4.689 4.350 -0.011 0.000 0.283 155 E C -0.980 175.709 176.600 0.149 0.000 1.030 155 E CA -0.433 56.003 56.400 0.059 0.000 0.836 155 E CB 0.760 30.559 29.700 0.166 0.000 1.068 155 E HN 0.443 nan 8.360 nan 0.000 0.401 156 I N 6.053 126.733 120.570 0.183 0.000 2.448 156 I HA 0.155 4.318 4.170 -0.011 0.000 0.281 156 I C -0.638 175.640 176.117 0.270 0.000 1.027 156 I CA -0.779 60.620 61.300 0.165 0.000 1.111 156 I CB 0.589 38.631 38.000 0.071 0.000 1.236 156 I HN 0.561 nan 8.210 nan 0.000 0.452 157 F N 7.893 127.895 119.950 0.088 0.000 2.434 157 F HA 0.260 4.786 4.527 -0.002 0.000 0.358 157 F C 0.048 175.874 175.800 0.044 0.000 1.136 157 F CA -0.679 57.383 58.000 0.103 0.000 1.157 157 F CB 0.689 39.759 39.000 0.116 0.000 1.167 157 F HN 0.110 nan 8.300 nan 0.000 0.539 158 V N 6.540 126.530 119.914 0.127 0.000 2.338 158 V HA 0.088 4.201 4.120 -0.011 0.000 0.255 158 V C -0.329 175.545 176.094 -0.367 0.000 1.082 158 V CA -0.408 61.819 62.300 -0.121 0.000 0.951 158 V CB 0.559 32.358 31.823 -0.040 0.000 1.102 158 V HN 0.590 nan 8.190 nan 0.000 0.489 159 D N 4.682 124.687 120.400 -0.658 0.000 2.441 159 D HA 0.655 5.288 4.640 -0.011 0.000 0.231 159 D C -0.208 175.842 176.300 -0.416 0.000 1.073 159 D CA -0.015 53.433 54.000 -0.920 0.000 0.850 159 D CB 1.520 41.438 40.800 -1.471 0.000 1.062 159 D HN 0.624 nan 8.370 nan 0.000 0.524 160 A N 3.995 126.648 122.820 -0.278 0.000 2.454 160 A HA 0.781 5.094 4.320 -0.011 0.000 0.302 160 A C -2.667 174.849 177.584 -0.113 0.000 1.079 160 A CA -1.502 50.435 52.037 -0.167 0.000 0.731 160 A CB 1.151 20.071 19.000 -0.133 0.000 1.299 160 A HN 0.466 nan 8.150 nan 0.000 0.413 161 P HA 0.210 nan 4.420 nan 0.000 0.271 161 P C 1.016 178.283 177.300 -0.054 0.000 1.218 161 P CA -0.486 62.586 63.100 -0.046 0.000 0.780 161 P CB 0.580 32.258 31.700 -0.037 0.000 0.901 162 L N 3.721 124.930 121.223 -0.024 0.000 2.013 162 L HA -0.281 4.052 4.340 -0.011 0.000 0.212 162 L C 1.867 178.678 176.870 -0.098 0.000 1.073 162 L CA 2.598 57.425 54.840 -0.023 0.000 0.753 162 L CB -1.349 40.739 42.059 0.047 0.000 0.890 162 L HN 0.495 nan 8.230 nan 0.000 0.432 163 N N -0.563 118.094 118.700 -0.071 0.000 2.149 163 N HA -0.248 4.485 4.740 -0.011 0.000 0.188 163 N C 1.719 177.150 175.510 -0.133 0.000 1.019 163 N CA 2.100 55.093 53.050 -0.095 0.000 0.857 163 N CB -0.537 37.919 38.487 -0.052 0.000 0.997 163 N HN 0.379 nan 8.380 nan 0.000 0.426 164 I N 0.771 121.274 120.570 -0.112 0.000 2.202 164 I HA -0.223 3.940 4.170 -0.011 0.000 0.242 164 I C 2.128 178.153 176.117 -0.154 0.000 1.091 164 I CA 0.653 61.885 61.300 -0.112 0.000 1.368 164 I CB -1.397 36.551 38.000 -0.085 0.000 1.058 164 I HN 0.382 nan 8.210 nan 0.000 0.410 165 C N 0.579 119.770 119.300 -0.182 0.000 2.413 165 C HA -0.198 4.255 4.460 -0.011 0.000 0.276 165 C C 2.829 177.511 174.990 -0.514 0.000 1.248 165 C CA 1.204 60.079 59.018 -0.240 0.000 1.742 165 C CB -1.054 26.592 27.740 -0.155 0.000 2.017 165 C HN 0.548 nan 8.230 nan 0.000 0.481 166 E N 0.772 120.566 120.200 -0.676 0.000 2.150 166 E HA -0.141 4.202 4.350 -0.011 0.000 0.193 166 E C 1.989 178.376 176.600 -0.355 0.000 0.985 166 E CA 1.325 57.230 56.400 -0.826 0.000 0.814 166 E CB 0.013 29.385 29.700 -0.547 0.000 0.752 166 E HN 0.588 nan 8.360 nan 0.000 0.466 167 S N 0.125 115.690 115.700 -0.225 0.000 2.461 167 S HA 0.008 4.471 4.470 -0.011 0.000 0.228 167 S C 1.723 176.264 174.600 -0.097 0.000 1.005 167 S CA 0.493 58.618 58.200 -0.126 0.000 0.942 167 S CB -0.038 63.106 63.200 -0.093 0.000 0.776 167 S HN 0.257 nan 8.310 nan 0.000 0.514 168 R N 1.306 121.739 120.500 -0.110 0.000 2.093 168 R HA 0.027 4.360 4.340 -0.011 0.000 0.224 168 R C 0.087 176.368 176.300 -0.031 0.000 1.101 168 R CA 0.594 56.657 56.100 -0.061 0.000 0.979 168 R CB -0.355 29.913 30.300 -0.053 0.000 0.877 168 R HN 0.126 nan 8.270 nan 0.000 0.441 169 D N 0.980 121.360 120.400 -0.034 0.000 2.956 169 D HA -0.143 4.490 4.640 -0.011 0.000 0.206 169 D C 0.772 177.111 176.300 0.066 0.000 1.269 169 D CA 0.149 54.193 54.000 0.074 0.000 0.694 169 D CB -0.263 40.572 40.800 0.058 0.000 0.910 169 D HN -0.064 nan 8.370 nan 0.000 0.389 170 V N 2.059 122.018 119.914 0.075 0.000 2.287 170 V HA -0.244 3.869 4.120 -0.011 0.000 0.248 170 V C 2.305 178.419 176.094 0.034 0.000 1.053 170 V CA 2.226 64.550 62.300 0.041 0.000 1.027 170 V CB -0.169 31.677 31.823 0.038 0.000 0.646 170 V HN 0.410 nan 8.190 nan 0.000 0.447 171 K N -1.242 119.188 120.400 0.050 0.000 2.374 171 K HA 0.353 4.666 4.320 -0.011 0.000 0.202 171 K C 1.231 177.834 176.600 0.004 0.000 1.040 171 K CA 0.607 56.908 56.287 0.024 0.000 1.085 171 K CB 1.029 33.545 32.500 0.028 0.000 0.873 171 K HN 0.512 nan 8.250 nan 0.000 0.539 172 G N 1.624 110.434 108.800 0.017 0.000 2.148 172 G HA2 -0.287 3.666 3.960 -0.011 0.000 0.254 172 G HA3 -0.287 3.666 3.960 -0.011 0.000 0.254 172 G C 0.735 175.589 174.900 -0.076 0.000 0.981 172 G CA 0.267 45.359 45.100 -0.012 0.000 0.670 172 G HN 0.218 nan 8.290 nan 0.000 0.528 173 L N -1.480 119.669 121.223 -0.124 0.000 2.056 173 L HA -0.049 4.284 4.340 -0.011 0.000 0.207 173 L C 2.581 179.108 176.870 -0.573 0.000 1.078 173 L CA 1.632 56.228 54.840 -0.406 0.000 0.749 173 L CB -0.533 41.224 42.059 -0.504 0.000 0.901 173 L HN 0.319 nan 8.230 nan 0.000 0.433 174 Y N 0.810 120.922 120.300 -0.312 0.000 2.207 174 Y HA -0.311 4.234 4.550 -0.008 0.000 0.287 174 Y C 2.711 178.500 175.900 -0.186 0.000 1.156 174 Y CA 1.966 59.926 58.100 -0.232 0.000 1.182 174 Y CB -0.364 38.066 38.460 -0.050 0.000 0.979 174 Y HN 0.219 nan 8.280 nan 0.000 0.521 175 K N 0.493 120.889 120.400 -0.007 0.000 2.155 175 K HA -0.091 4.222 4.320 -0.011 0.000 0.203 175 K C 1.967 178.517 176.600 -0.083 0.000 1.052 175 K CA 1.133 57.404 56.287 -0.027 0.000 0.948 175 K CB -0.170 32.321 32.500 -0.015 0.000 0.728 175 K HN 0.109 nan 8.250 nan 0.000 0.448 176 R N 0.411 120.823 120.500 -0.147 0.000 2.066 176 R HA -0.021 4.312 4.340 -0.011 0.000 0.232 176 R C 2.552 178.732 176.300 -0.200 0.000 1.131 176 R CA 1.376 57.375 56.100 -0.170 0.000 0.955 176 R CB -0.526 29.654 30.300 -0.201 0.000 0.851 176 R HN 0.364 nan 8.270 nan 0.000 0.432 177 A N 1.303 123.928 122.820 -0.325 0.000 1.877 177 A HA -0.161 4.152 4.320 -0.011 0.000 0.216 177 A C 2.054 179.571 177.584 -0.112 0.000 1.186 177 A CA 1.188 53.053 52.037 -0.288 0.000 0.620 177 A CB -0.320 18.370 19.000 -0.517 0.000 0.822 177 A HN 0.104 nan 8.150 nan 0.000 0.443 178 R N -0.321 120.136 120.500 -0.072 0.000 2.105 178 R HA -0.074 4.259 4.340 -0.011 0.000 0.239 178 R C 2.125 178.414 176.300 -0.019 0.000 1.135 178 R CA 1.415 57.508 56.100 -0.010 0.000 0.967 178 R CB -1.176 29.132 30.300 0.014 0.000 0.861 178 R HN 0.524 nan 8.270 nan 0.000 0.442 179 A N -0.493 122.304 122.820 -0.040 0.000 2.238 179 A HA 0.260 4.573 4.320 -0.011 0.000 0.208 179 A C 1.391 178.955 177.584 -0.033 0.000 1.177 179 A CA 0.988 53.005 52.037 -0.032 0.000 0.804 179 A CB -0.111 18.867 19.000 -0.037 0.000 0.823 179 A HN 0.433 nan 8.150 nan 0.000 0.482 180 G N -0.552 108.223 108.800 -0.041 0.000 2.176 180 G HA2 -0.296 3.657 3.960 -0.011 0.000 0.253 180 G HA3 -0.296 3.657 3.960 -0.011 0.000 0.253 180 G C 0.574 175.448 174.900 -0.042 0.000 0.979 180 G CA 0.595 45.677 45.100 -0.031 0.000 0.641 180 G HN 0.617 nan 8.290 nan 0.000 0.530 181 E N -0.368 119.794 120.200 -0.063 0.000 2.274 181 E HA 0.151 4.494 4.350 -0.011 0.000 0.194 181 E C 1.054 177.599 176.600 -0.092 0.000 0.996 181 E CA 0.728 57.087 56.400 -0.067 0.000 0.840 181 E CB 0.278 29.935 29.700 -0.072 0.000 0.772 181 E HN 0.674 nan 8.360 nan 0.000 0.491 182 I N 1.289 121.783 120.570 -0.126 0.000 2.509 182 I HA 0.326 4.489 4.170 -0.011 0.000 0.293 182 I C -0.117 175.952 176.117 -0.080 0.000 1.020 182 I CA -1.099 60.111 61.300 -0.150 0.000 1.088 182 I CB 1.627 39.467 38.000 -0.267 0.000 1.267 182 I HN -0.224 nan 8.210 nan 0.000 0.430 183 K N 2.593 122.970 120.400 -0.037 0.000 2.306 183 K HA 0.588 4.901 4.320 -0.011 0.000 0.236 183 K C 0.571 177.208 176.600 0.062 0.000 1.013 183 K CA -0.581 55.721 56.287 0.024 0.000 0.857 183 K CB 1.536 34.056 32.500 0.033 0.000 1.214 183 K HN 0.878 nan 8.250 nan 0.000 0.449 184 G N 0.860 109.717 108.800 0.095 0.000 2.179 184 G HA2 -0.287 3.666 3.960 -0.011 0.000 0.257 184 G HA3 -0.287 3.666 3.960 -0.011 0.000 0.257 184 G C -0.309 174.660 174.900 0.115 0.000 1.010 184 G CA 0.226 45.394 45.100 0.114 0.000 0.736 184 G HN 0.409 nan 8.290 nan 0.000 0.513 185 F N 2.659 122.579 119.950 -0.049 0.000 2.444 185 F HA 0.539 5.058 4.527 -0.013 0.000 0.360 185 F C 1.254 177.019 175.800 -0.058 0.000 1.106 185 F CA 0.046 57.987 58.000 -0.099 0.000 1.170 185 F CB 0.801 39.697 39.000 -0.173 0.000 1.113 185 F HN 0.235 nan 8.300 nan 0.000 0.521 186 T N 4.005 118.202 114.554 -0.594 0.000 2.908 186 T HA 0.382 4.725 4.350 -0.011 0.000 0.301 186 T C 1.127 175.646 174.700 -0.303 0.000 1.019 186 T CA 0.715 62.591 62.100 -0.373 0.000 1.152 186 T CB 0.291 68.969 68.868 -0.317 0.000 0.966 186 T HN 1.445 nan 8.240 nan 0.000 0.540 187 G N 3.515 112.300 108.800 -0.026 0.000 2.284 187 G HA2 -0.232 3.721 3.960 -0.011 0.000 0.230 187 G HA3 -0.232 3.721 3.960 -0.011 0.000 0.230 187 G C 0.669 175.669 174.900 0.167 0.000 1.021 187 G CA 0.380 45.542 45.100 0.104 0.000 0.619 187 G HN 0.732 nan 8.290 nan 0.000 0.510 188 I N 0.766 121.441 120.570 0.175 0.000 3.393 188 I HA 0.250 4.413 4.170 -0.011 0.000 0.250 188 I C 1.263 177.459 176.117 0.132 0.000 1.122 188 I CA 0.982 62.392 61.300 0.184 0.000 1.484 188 I CB 0.166 38.306 38.000 0.234 0.000 1.468 188 I HN 0.203 nan 8.210 nan 0.000 0.461 189 D N 0.480 120.957 120.400 0.128 0.000 2.623 189 D HA 0.155 4.788 4.640 -0.011 0.000 0.252 189 D C -0.118 176.245 176.300 0.106 0.000 1.294 189 D CA 0.075 54.137 54.000 0.103 0.000 0.824 189 D CB 0.459 41.312 40.800 0.088 0.000 1.070 189 D HN 0.271 nan 8.370 nan 0.000 0.487 190 S N -1.028 114.734 115.700 0.104 0.000 2.570 190 S HA 0.359 4.822 4.470 -0.011 0.000 0.270 190 S C -1.250 173.418 174.600 0.114 0.000 1.149 190 S CA -0.896 57.383 58.200 0.131 0.000 0.837 190 S CB 2.377 65.674 63.200 0.160 0.000 1.124 190 S HN -0.108 nan 8.310 nan 0.000 0.465 191 D N 1.108 121.618 120.400 0.183 0.000 2.302 191 D HA 0.237 4.871 4.640 -0.011 0.000 0.248 191 D C -1.071 175.277 176.300 0.080 0.000 1.094 191 D CA 0.229 54.325 54.000 0.161 0.000 0.897 191 D CB 0.763 41.688 40.800 0.207 0.000 1.200 191 D HN 0.601 nan 8.370 nan 0.000 0.429 192 Y N 1.104 121.396 120.300 -0.013 0.000 2.326 192 Y HA 0.154 4.698 4.550 -0.011 0.000 0.337 192 Y C -0.009 175.887 175.900 -0.007 0.000 1.023 192 Y CA -0.504 57.563 58.100 -0.056 0.000 1.143 192 Y CB 0.855 39.300 38.460 -0.024 0.000 1.183 192 Y HN 0.203 nan 8.280 nan 0.000 0.485 193 E N 6.427 126.289 120.200 -0.564 0.000 2.035 193 E HA 0.160 4.503 4.350 -0.011 0.000 0.271 193 E C -0.812 175.463 176.600 -0.541 0.000 0.953 193 E CA -0.667 55.527 56.400 -0.344 0.000 0.777 193 E CB 0.713 30.323 29.700 -0.150 0.000 1.104 193 E HN 0.531 nan 8.360 nan 0.000 0.408 194 K N 3.763 123.999 120.400 -0.275 0.000 2.491 194 K HA 0.026 4.339 4.320 -0.011 0.000 0.279 194 K C -2.237 174.134 176.600 -0.382 0.000 1.026 194 K CA -1.163 54.919 56.287 -0.342 0.000 1.070 194 K CB -0.187 32.256 32.500 -0.095 0.000 0.887 194 K HN 0.197 nan 8.250 nan 0.000 0.481 195 P HA -0.080 nan 4.420 nan 0.000 0.261 195 P C 0.191 177.409 177.300 -0.138 0.000 1.183 195 P CA 0.247 63.184 63.100 -0.272 0.000 0.761 195 P CB 0.621 32.181 31.700 -0.233 0.000 0.785 196 E N 1.507 121.666 120.200 -0.069 0.000 2.051 196 E HA -0.055 4.288 4.350 -0.011 0.000 0.189 196 E C 0.841 177.452 176.600 0.017 0.000 0.979 196 E CA 1.618 58.006 56.400 -0.019 0.000 0.803 196 E CB -0.192 29.497 29.700 -0.019 0.000 0.761 196 E HN 0.525 nan 8.360 nan 0.000 0.451 197 T N 0.145 114.713 114.554 0.024 0.000 3.516 197 T HA 0.302 4.645 4.350 -0.011 0.000 0.245 197 T C -2.413 172.331 174.700 0.074 0.000 1.077 197 T CA -1.532 60.596 62.100 0.048 0.000 1.222 197 T CB 0.751 69.642 68.868 0.039 0.000 1.045 197 T HN -0.140 nan 8.240 nan 0.000 0.585 198 P HA 0.374 nan 4.420 nan 0.000 0.273 198 P C 0.441 177.817 177.300 0.126 0.000 1.250 198 P CA -0.211 62.966 63.100 0.129 0.000 0.793 198 P CB 1.354 33.164 31.700 0.183 0.000 1.011 199 E N -0.364 119.918 120.200 0.136 0.000 2.158 199 E HA 0.014 4.357 4.350 -0.011 0.000 0.191 199 E C 0.407 177.049 176.600 0.070 0.000 0.982 199 E CA 1.184 57.657 56.400 0.121 0.000 0.823 199 E CB 0.125 29.940 29.700 0.191 0.000 0.766 199 E HN 0.238 nan 8.360 nan 0.000 0.468 200 R N -0.407 120.136 120.500 0.072 0.000 2.725 200 R HA 0.451 4.784 4.340 -0.011 0.000 0.277 200 R C -1.335 175.015 176.300 0.084 0.000 0.987 200 R CA -0.872 55.252 56.100 0.039 0.000 0.901 200 R CB 1.947 32.235 30.300 -0.020 0.000 1.207 200 R HN -0.178 nan 8.270 nan 0.000 0.463 201 V N 4.217 124.165 119.914 0.058 0.000 2.384 201 V HA 0.440 4.553 4.120 -0.011 0.000 0.287 201 V C 0.092 176.155 176.094 -0.053 0.000 1.020 201 V CA -0.747 61.575 62.300 0.036 0.000 0.850 201 V CB 1.645 33.504 31.823 0.060 0.000 0.987 201 V HN 0.442 nan 8.190 nan 0.000 0.436 202 L N 5.774 126.934 121.223 -0.105 0.000 2.264 202 L HA 0.479 4.812 4.340 -0.011 0.000 0.287 202 L C 0.386 177.145 176.870 -0.186 0.000 1.039 202 L CA -0.605 54.163 54.840 -0.120 0.000 0.829 202 L CB 0.772 42.772 42.059 -0.098 0.000 1.211 202 L HN 0.486 nan 8.230 nan 0.000 0.427 203 K N 2.695 123.006 120.400 -0.147 0.000 2.127 203 K HA 0.088 4.401 4.320 -0.011 0.000 0.261 203 K C 1.261 177.789 176.600 -0.121 0.000 1.129 203 K CA -0.072 56.124 56.287 -0.152 0.000 0.993 203 K CB 0.649 33.086 32.500 -0.104 0.000 1.410 203 K HN 0.634 nan 8.250 nan 0.000 0.380 204 T N -1.907 112.566 114.554 -0.136 0.000 3.085 204 T HA -0.094 4.249 4.350 -0.011 0.000 0.263 204 T C 1.338 175.988 174.700 -0.082 0.000 1.127 204 T CA 0.727 62.766 62.100 -0.101 0.000 1.103 204 T CB -0.013 68.794 68.868 -0.102 0.000 0.921 204 T HN 0.290 nan 8.240 nan 0.000 0.510 205 N N 0.353 119.001 118.700 -0.086 0.000 2.353 205 N HA 0.196 4.929 4.740 -0.011 0.000 0.185 205 N C 1.075 176.551 175.510 -0.056 0.000 1.098 205 N CA 0.206 53.215 53.050 -0.068 0.000 0.872 205 N CB -0.191 38.254 38.487 -0.070 0.000 0.970 205 N HN 0.465 nan 8.380 nan 0.000 0.467 206 L N -0.777 120.412 121.223 -0.058 0.000 2.906 206 L HA 0.387 4.721 4.340 -0.011 0.000 0.255 206 L C -0.146 176.699 176.870 -0.041 0.000 1.166 206 L CA -0.305 54.508 54.840 -0.046 0.000 0.977 206 L CB 0.094 42.126 42.059 -0.045 0.000 1.313 206 L HN 0.102 nan 8.230 nan 0.000 0.549 207 S N -1.843 113.831 115.700 -0.044 0.000 2.636 207 S HA 0.453 4.916 4.470 -0.011 0.000 0.268 207 S C -0.265 174.313 174.600 -0.037 0.000 1.159 207 S CA -0.487 57.690 58.200 -0.037 0.000 0.815 207 S CB 1.579 64.758 63.200 -0.035 0.000 1.130 207 S HN 0.079 nan 8.310 nan 0.000 0.471 208 T N -1.116 113.419 114.554 -0.031 0.000 2.816 208 T HA 0.470 4.813 4.350 -0.011 0.000 0.282 208 T C 1.421 176.104 174.700 -0.029 0.000 0.993 208 T CA -0.195 61.888 62.100 -0.028 0.000 0.994 208 T CB 0.519 69.372 68.868 -0.025 0.000 1.025 208 T HN 0.691 nan 8.240 nan 0.000 0.529 209 V N 1.436 121.336 119.914 -0.025 0.000 2.282 209 V HA -0.179 3.934 4.120 -0.011 0.000 0.249 209 V C 3.050 179.129 176.094 -0.025 0.000 1.057 209 V CA 2.458 64.743 62.300 -0.025 0.000 1.032 209 V CB -1.185 30.630 31.823 -0.014 0.000 0.645 209 V HN 1.074 nan 8.190 nan 0.000 0.447 210 S N -0.668 115.021 115.700 -0.020 0.000 2.368 210 S HA -0.216 4.247 4.470 -0.011 0.000 0.225 210 S C 1.738 176.337 174.600 -0.001 0.000 1.030 210 S CA 1.694 59.886 58.200 -0.013 0.000 0.999 210 S CB -0.429 62.761 63.200 -0.016 0.000 0.844 210 S HN 0.672 nan 8.310 nan 0.000 0.459 211 D N 0.629 121.023 120.400 -0.010 0.000 2.117 211 D HA -0.068 4.565 4.640 -0.011 0.000 0.197 211 D C 2.153 178.462 176.300 0.015 0.000 0.987 211 D CA 1.047 55.051 54.000 0.007 0.000 0.829 211 D CB -0.733 40.060 40.800 -0.012 0.000 0.961 211 D HN 0.408 nan 8.370 nan 0.000 0.460 212 C N 0.266 119.554 119.300 -0.021 0.000 2.453 212 C HA -0.066 4.387 4.460 -0.011 0.000 0.277 212 C C 2.959 177.910 174.990 -0.066 0.000 1.262 212 C CA 0.113 59.104 59.018 -0.045 0.000 1.718 212 C CB -0.800 26.907 27.740 -0.056 0.000 2.031 212 C HN 0.157 nan 8.230 nan 0.000 0.480 213 V N 0.567 120.443 119.914 -0.063 0.000 2.231 213 V HA -0.307 3.806 4.120 -0.011 0.000 0.248 213 V C 2.576 178.581 176.094 -0.149 0.000 1.054 213 V CA 2.485 64.722 62.300 -0.105 0.000 1.015 213 V CB -1.047 30.726 31.823 -0.083 0.000 0.638 213 V HN 0.659 nan 8.190 nan 0.000 0.444 214 H N -0.056 118.911 119.070 -0.171 0.000 2.394 214 H HA -0.243 4.305 4.556 -0.014 0.000 0.297 214 H C 2.383 177.600 175.328 -0.185 0.000 1.113 214 H CA 2.321 58.254 56.048 -0.192 0.000 1.277 214 H CB 0.082 29.771 29.762 -0.121 0.000 1.370 214 H HN 0.559 nan 8.280 nan 0.000 0.506 215 Q N -0.231 119.442 119.800 -0.211 0.000 2.124 215 Q HA -0.104 4.230 4.340 -0.011 0.000 0.202 215 Q C 2.665 178.498 176.000 -0.279 0.000 0.977 215 Q CA 1.602 57.267 55.803 -0.229 0.000 0.850 215 Q CB 0.220 28.891 28.738 -0.112 0.000 0.901 215 Q HN 0.322 nan 8.270 nan 0.000 0.429 216 V N -0.222 119.532 119.914 -0.266 0.000 2.323 216 V HA -0.189 3.924 4.120 -0.011 0.000 0.244 216 V C 2.224 178.084 176.094 -0.390 0.000 1.041 216 V CA 1.126 63.255 62.300 -0.284 0.000 1.025 216 V CB -0.414 31.279 31.823 -0.217 0.000 0.656 216 V HN 0.157 nan 8.190 nan 0.000 0.451 217 V N 0.112 119.743 119.914 -0.472 0.000 2.282 217 V HA -0.331 3.782 4.120 -0.011 0.000 0.249 217 V C 2.514 178.280 176.094 -0.546 0.000 1.057 217 V CA 2.297 64.234 62.300 -0.604 0.000 1.032 217 V CB -0.639 30.671 31.823 -0.855 0.000 0.645 217 V HN 0.628 nan 8.190 nan 0.000 0.447 218 E N -0.525 119.337 120.200 -0.563 0.000 2.085 218 E HA -0.274 4.069 4.350 -0.011 0.000 0.194 218 E C 2.143 178.536 176.600 -0.345 0.000 0.994 218 E CA 1.613 57.747 56.400 -0.443 0.000 0.801 218 E CB -0.250 29.198 29.700 -0.420 0.000 0.743 218 E HN 0.501 nan 8.360 nan 0.000 0.453 219 L N 0.925 121.933 121.223 -0.359 0.000 2.046 219 L HA -0.159 4.174 4.340 -0.011 0.000 0.208 219 L C 2.053 178.649 176.870 -0.457 0.000 1.077 219 L CA 1.526 56.145 54.840 -0.367 0.000 0.747 219 L CB -0.263 41.554 42.059 -0.402 0.000 0.896 219 L HN 0.086 nan 8.230 nan 0.000 0.432 220 L N -0.985 119.945 121.223 -0.489 0.000 2.141 220 L HA -0.183 4.150 4.340 -0.011 0.000 0.209 220 L C 2.632 179.290 176.870 -0.353 0.000 1.094 220 L CA 1.168 55.744 54.840 -0.440 0.000 0.763 220 L CB -0.600 41.240 42.059 -0.365 0.000 0.908 220 L HN 0.430 nan 8.230 nan 0.000 0.437 221 Q N 0.212 119.759 119.800 -0.423 0.000 2.020 221 Q HA -0.226 4.107 4.340 -0.011 0.000 0.202 221 Q C 2.007 177.807 176.000 -0.334 0.000 0.982 221 Q CA 1.575 57.039 55.803 -0.565 0.000 0.838 221 Q CB -0.162 27.997 28.738 -0.965 0.000 0.899 221 Q HN 0.502 nan 8.270 nan 0.000 0.423 222 E N 0.403 120.488 120.200 -0.192 0.000 2.267 222 E HA -0.173 4.170 4.350 -0.011 0.000 0.197 222 E C 1.281 177.868 176.600 -0.022 0.000 0.998 222 E CA 0.672 57.055 56.400 -0.027 0.000 0.830 222 E CB 0.140 29.822 29.700 -0.030 0.000 0.751 222 E HN 0.269 nan 8.360 nan 0.000 0.491 223 Q N -0.050 119.700 119.800 -0.083 0.000 2.188 223 Q HA 0.114 4.447 4.340 -0.011 0.000 0.212 223 Q C -0.363 175.648 176.000 0.018 0.000 0.846 223 Q CA -0.059 55.744 55.803 0.000 0.000 0.989 223 Q CB 0.463 29.207 28.738 0.009 0.000 1.114 223 Q HN 0.264 nan 8.270 nan 0.000 0.488 224 N N -0.186 118.501 118.700 -0.022 0.000 2.713 224 N HA -0.193 4.540 4.740 -0.011 0.000 0.251 224 N C 0.618 176.116 175.510 -0.021 0.000 1.117 224 N CA 0.680 53.725 53.050 -0.008 0.000 0.770 224 N CB -0.701 37.813 38.487 0.045 0.000 1.137 224 N HN 0.235 nan 8.380 nan 0.000 0.566 225 I N -1.088 119.450 120.570 -0.054 0.000 2.500 225 I HA 0.044 4.207 4.170 -0.011 0.000 0.252 225 I C 0.806 176.884 176.117 -0.065 0.000 1.142 225 I CA 1.110 62.384 61.300 -0.043 0.000 1.451 225 I CB -0.362 37.618 38.000 -0.033 0.000 1.093 225 I HN -0.022 nan 8.210 nan 0.000 0.430 226 V N 2.641 122.482 119.914 -0.122 0.000 2.588 226 V HA 0.344 4.457 4.120 -0.011 0.000 0.304 226 V C -2.322 173.670 176.094 -0.170 0.000 1.042 226 V CA -1.551 60.680 62.300 -0.115 0.000 0.877 226 V CB 2.227 33.964 31.823 -0.144 0.000 0.996 226 V HN -0.011 nan 8.190 nan 0.000 0.425 227 P HA 0.174 nan 4.420 nan 0.000 0.269 227 P C -0.700 176.532 177.300 -0.113 0.000 1.209 227 P CA 0.082 63.152 63.100 -0.050 0.000 0.776 227 P CB 0.352 32.075 31.700 0.037 0.000 0.876 228 Y N 0.000 120.314 120.300 0.023 0.000 2.660 228 Y HA 0.000 4.542 4.550 -0.013 0.000 0.201 228 Y CA 0.000 58.116 58.100 0.026 0.000 1.940 228 Y CB 0.000 38.470 38.460 0.017 0.000 1.050 228 Y HN 0.000 nan 8.280 nan 0.000 0.758