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 3gl4_1_B DATA FIRST_RESID 2 DATA SEQUENCE EGGPALFQSD MTFKIFIDGE VNGQKFTIVA DGSSKFPHGD FNVHAVCETG DATA SEQUENCE KLPMSWKPIC HLIXXXEPFF ARYPDGISHF AQECFPEGLS IDRTVRFEND DATA SEQUENCE GTMTSHHTYE LDDTCVVSRI TVNCDGFQPD GPIMRDQLVD ILPNETHMFP DATA SEQUENCE HGPNAVRQLA FIGFTTADGG LMMGHFDSKM TFNGSRAIEI PGPHFVTIIT DATA SEQUENCE KQMRDTSDKR DHVCQREVAY AHSVPRITSA IG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.616 176.600 0.026 0.000 1.382 2 E CA 0.000 56.414 56.400 0.024 0.000 0.976 2 E CB 0.000 29.718 29.700 0.029 0.000 0.812 3 G N -1.317 107.506 108.800 0.038 0.000 2.637 3 G HA2 0.480 4.439 3.960 -0.002 0.000 0.112 3 G HA3 0.480 4.439 3.960 -0.002 0.000 0.112 3 G C 0.054 174.995 174.900 0.070 0.000 1.181 3 G CA 0.748 45.876 45.100 0.046 0.000 1.150 3 G HN 0.657 nan 8.290 nan 0.000 0.561 4 G N -0.488 108.363 108.800 0.086 0.000 2.482 4 G HA2 0.436 4.395 3.960 -0.002 0.000 0.184 4 G HA3 0.436 4.395 3.960 -0.002 0.000 0.184 4 G C -1.150 173.883 174.900 0.221 0.000 1.331 4 G CA 0.877 46.059 45.100 0.136 0.000 0.668 4 G HN 0.465 nan 8.290 nan 0.000 0.631 5 P HA 0.079 nan 4.420 nan 0.000 0.222 5 P C 1.942 179.381 177.300 0.232 0.000 1.147 5 P CA 1.690 64.888 63.100 0.163 0.000 0.790 5 P CB 0.038 31.786 31.700 0.081 0.000 0.780 6 A N 0.028 122.942 122.820 0.156 0.000 1.933 6 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 6 A C 2.099 179.749 177.584 0.109 0.000 1.175 6 A CA 1.366 53.473 52.037 0.117 0.000 0.628 6 A CB -1.606 17.435 19.000 0.069 0.000 0.814 6 A HN 0.151 nan 8.150 nan 0.000 0.444 7 L N -2.493 118.793 121.223 0.105 0.000 2.201 7 L HA -0.077 4.262 4.340 -0.002 0.000 0.212 7 L C 1.774 178.587 176.870 -0.095 0.000 1.105 7 L CA 0.929 55.748 54.840 -0.036 0.000 0.775 7 L CB -0.528 41.448 42.059 -0.138 0.000 0.913 7 L HN 0.342 nan 8.230 nan 0.000 0.440 8 F N -0.214 119.769 119.950 0.056 0.000 2.732 8 F HA 0.034 4.561 4.527 -0.001 0.000 0.303 8 F C 2.224 178.259 175.800 0.393 0.000 1.110 8 F CA 0.157 58.264 58.000 0.178 0.000 1.355 8 F CB -0.098 38.975 39.000 0.122 0.000 1.081 8 F HN 0.025 nan 8.300 nan 0.000 0.565 9 Q N 0.023 120.030 119.800 0.345 0.000 2.472 9 Q HA -0.017 4.322 4.340 -0.002 0.000 0.208 9 Q C 0.976 176.910 176.000 -0.110 0.000 0.958 9 Q CA 0.175 56.074 55.803 0.160 0.000 0.932 9 Q CB 0.197 28.902 28.738 -0.055 0.000 1.007 9 Q HN 0.328 nan 8.270 nan 0.000 0.508 10 S N -0.775 114.959 115.700 0.056 0.000 2.687 10 S HA 0.270 4.739 4.470 -0.002 0.000 0.283 10 S C -0.177 174.516 174.600 0.155 0.000 1.170 10 S CA -1.159 57.051 58.200 0.016 0.000 1.008 10 S CB 1.371 64.567 63.200 -0.007 0.000 1.026 10 S HN -0.054 nan 8.310 nan 0.000 0.541 11 D N 0.835 121.299 120.400 0.108 0.000 2.364 11 D HA 0.327 4.966 4.640 -0.002 0.000 0.236 11 D C -0.128 176.267 176.300 0.158 0.000 1.221 11 D CA 0.776 54.862 54.000 0.143 0.000 0.891 11 D CB 0.184 41.033 40.800 0.082 0.000 1.190 11 D HN 0.544 nan 8.370 nan 0.000 0.449 12 M N 0.064 119.771 119.600 0.179 0.000 2.470 12 M HA 0.243 4.722 4.480 -0.002 0.000 0.285 12 M C -0.458 175.927 176.300 0.141 0.000 1.213 12 M CA -0.811 54.589 55.300 0.166 0.000 0.901 12 M CB 2.372 35.140 32.600 0.279 0.000 1.718 12 M HN 0.360 nan 8.290 nan 0.000 0.469 13 T N -0.600 114.046 114.554 0.153 0.000 2.950 13 T HA 0.929 5.278 4.350 -0.002 0.000 0.288 13 T C -0.777 174.113 174.700 0.317 0.000 1.035 13 T CA -0.646 61.540 62.100 0.143 0.000 1.028 13 T CB 1.908 70.809 68.868 0.056 0.000 1.109 13 T HN 0.638 nan 8.240 nan 0.000 0.514 14 F N -1.457 118.586 119.950 0.156 0.000 2.678 14 F HA 0.849 5.375 4.527 -0.001 0.000 0.308 14 F C -1.506 174.369 175.800 0.126 0.000 1.118 14 F CA -1.268 56.853 58.000 0.201 0.000 0.959 14 F CB 1.711 40.973 39.000 0.437 0.000 1.305 14 F HN 0.707 nan 8.300 nan 0.000 0.443 15 K N 3.134 123.665 120.400 0.219 0.000 2.397 15 K HA 0.729 5.048 4.320 -0.002 0.000 0.253 15 K C -1.760 174.815 176.600 -0.041 0.000 0.932 15 K CA -0.521 55.712 56.287 -0.089 0.000 0.795 15 K CB 1.791 34.177 32.500 -0.189 0.000 1.159 15 K HN 0.783 nan 8.250 nan 0.000 0.424 16 I N 5.443 125.894 120.570 -0.199 0.000 2.448 16 I HA 0.323 4.492 4.170 -0.002 0.000 0.281 16 I C -1.052 174.907 176.117 -0.264 0.000 1.027 16 I CA -0.685 60.585 61.300 -0.051 0.000 1.111 16 I CB 0.811 38.951 38.000 0.233 0.000 1.236 16 I HN 0.492 nan 8.210 nan 0.000 0.452 17 F N 6.925 126.944 119.950 0.115 0.000 2.313 17 F HA 0.474 5.000 4.527 -0.002 0.000 0.369 17 F C 0.412 176.243 175.800 0.050 0.000 1.109 17 F CA -0.491 57.558 58.000 0.081 0.000 1.132 17 F CB 0.409 39.443 39.000 0.057 0.000 1.291 17 F HN 0.196 nan 8.300 nan 0.000 0.496 18 I N 2.662 123.352 120.570 0.199 0.000 2.396 18 I HA 0.194 4.363 4.170 -0.002 0.000 0.292 18 I C -0.460 175.723 176.117 0.110 0.000 0.999 18 I CA -0.301 61.071 61.300 0.120 0.000 1.310 18 I CB 1.507 39.584 38.000 0.129 0.000 1.404 18 I HN 0.456 nan 8.210 nan 0.000 0.496 19 D N 5.343 125.753 120.400 0.018 0.000 2.378 19 D HA 0.428 5.067 4.640 -0.002 0.000 0.265 19 D C -0.105 176.068 176.300 -0.212 0.000 1.229 19 D CA -0.243 53.724 54.000 -0.056 0.000 0.914 19 D CB 0.820 41.603 40.800 -0.028 0.000 1.140 19 D HN 0.619 nan 8.370 nan 0.000 0.516 20 G N 1.738 110.240 108.800 -0.496 0.000 2.795 20 G HA2 0.742 4.701 3.960 -0.002 0.000 0.267 20 G HA3 0.742 4.701 3.960 -0.002 0.000 0.267 20 G C -0.674 173.614 174.900 -1.020 0.000 1.362 20 G CA -0.667 43.957 45.100 -0.794 0.000 1.048 20 G HN 0.495 nan 8.290 nan 0.000 0.547 21 E N -3.265 116.415 120.200 -0.867 0.000 2.389 21 E HA 0.432 4.781 4.350 -0.002 0.000 0.281 21 E C -1.927 174.541 176.600 -0.220 0.000 1.111 21 E CA -0.925 55.167 56.400 -0.513 0.000 0.869 21 E CB 1.510 31.047 29.700 -0.270 0.000 1.259 21 E HN 1.218 nan 8.360 nan 0.000 0.434 22 V N 3.092 122.959 119.914 -0.078 0.000 2.577 22 V HA 0.447 4.566 4.120 -0.002 0.000 0.294 22 V C -0.385 175.700 176.094 -0.016 0.000 1.052 22 V CA 0.024 62.289 62.300 -0.058 0.000 0.891 22 V CB 0.774 32.525 31.823 -0.119 0.000 1.017 22 V HN 0.883 nan 8.190 nan 0.000 0.436 23 N N 4.481 123.202 118.700 0.035 0.000 2.678 23 N HA -0.243 4.496 4.740 -0.002 0.000 0.250 23 N C 0.992 176.517 175.510 0.024 0.000 1.136 23 N CA 1.452 54.533 53.050 0.052 0.000 0.757 23 N CB -0.860 37.666 38.487 0.065 0.000 1.135 23 N HN 1.576 nan 8.380 nan 0.000 0.565 24 G N -0.239 108.563 108.800 0.003 0.000 3.288 24 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.195 24 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.195 24 G C -0.348 174.544 174.900 -0.014 0.000 1.093 24 G CA -0.246 44.852 45.100 -0.004 0.000 0.852 24 G HN 0.343 nan 8.290 nan 0.000 0.453 25 Q N 2.176 121.978 119.800 0.003 0.000 2.409 25 Q HA 0.363 4.702 4.340 -0.002 0.000 0.240 25 Q C 0.158 176.162 176.000 0.007 0.000 1.226 25 Q CA 0.097 55.916 55.803 0.027 0.000 0.895 25 Q CB 0.731 29.507 28.738 0.064 0.000 1.491 25 Q HN 0.374 nan 8.270 nan 0.000 0.509 26 K N 2.937 123.308 120.400 -0.048 0.000 2.485 26 K HA 0.100 4.419 4.320 -0.002 0.000 0.277 26 K C -0.506 176.073 176.600 -0.036 0.000 0.990 26 K CA 0.382 56.588 56.287 -0.134 0.000 0.994 26 K CB 0.311 32.755 32.500 -0.093 0.000 0.906 26 K HN 0.453 nan 8.250 nan 0.000 0.488 27 F N -1.294 118.631 119.950 -0.042 0.000 2.685 27 F HA 0.529 5.055 4.527 -0.002 0.000 0.315 27 F C -0.997 174.787 175.800 -0.026 0.000 1.126 27 F CA -1.069 56.906 58.000 -0.040 0.000 0.950 27 F CB 1.745 40.699 39.000 -0.075 0.000 1.360 27 F HN 0.176 nan 8.300 nan 0.000 0.469 28 T N 2.385 117.179 114.554 0.400 0.000 2.881 28 T HA 0.639 4.988 4.350 -0.002 0.000 0.290 28 T C -1.044 173.830 174.700 0.289 0.000 1.000 28 T CA -0.463 61.801 62.100 0.273 0.000 0.978 28 T CB 1.527 70.490 68.868 0.158 0.000 0.997 28 T HN 0.567 nan 8.240 nan 0.000 0.443 29 I N 3.182 123.913 120.570 0.267 0.000 2.478 29 I HA 0.467 4.636 4.170 -0.002 0.000 0.287 29 I C -0.696 175.547 176.117 0.209 0.000 1.042 29 I CA -1.009 60.422 61.300 0.218 0.000 1.067 29 I CB 1.948 40.049 38.000 0.168 0.000 1.233 29 I HN 0.273 nan 8.210 nan 0.000 0.431 30 V N 5.021 125.052 119.914 0.194 0.000 2.483 30 V HA 0.884 5.003 4.120 -0.002 0.000 0.295 30 V C 0.120 176.268 176.094 0.089 0.000 1.035 30 V CA -0.442 61.932 62.300 0.123 0.000 0.896 30 V CB 1.555 33.469 31.823 0.152 0.000 0.986 30 V HN 0.837 nan 8.190 nan 0.000 0.447 31 A N 3.443 126.261 122.820 -0.003 0.000 2.572 31 A HA 0.893 5.212 4.320 -0.002 0.000 0.295 31 A C -1.368 176.138 177.584 -0.130 0.000 1.072 31 A CA -0.576 51.475 52.037 0.023 0.000 0.691 31 A CB 1.959 21.043 19.000 0.139 0.000 1.291 31 A HN 0.900 nan 8.150 nan 0.000 0.404 32 D N -0.005 120.282 120.400 -0.188 0.000 2.579 32 D HA 0.682 5.321 4.640 -0.002 0.000 0.257 32 D C -0.358 175.574 176.300 -0.613 0.000 1.176 32 D CA -0.143 53.603 54.000 -0.423 0.000 0.914 32 D CB 1.873 42.533 40.800 -0.234 0.000 1.431 32 D HN 1.065 nan 8.370 nan 0.000 0.454 33 G N -0.937 107.333 108.800 -0.884 0.000 2.706 33 G HA2 0.474 4.433 3.960 -0.002 0.000 0.297 33 G HA3 0.474 4.433 3.960 -0.002 0.000 0.297 33 G C -1.662 173.141 174.900 -0.163 0.000 1.403 33 G CA -0.653 43.835 45.100 -1.021 0.000 0.954 33 G HN 0.391 nan 8.290 nan 0.000 0.500 34 S N -0.252 115.526 115.700 0.130 0.000 2.561 34 S HA 0.776 5.245 4.470 -0.002 0.000 0.303 34 S C -0.712 173.968 174.600 0.134 0.000 1.110 34 S CA -0.510 57.764 58.200 0.122 0.000 1.034 34 S CB 1.465 64.728 63.200 0.105 0.000 1.010 34 S HN 1.057 nan 8.310 nan 0.000 0.482 35 S N 4.192 119.881 115.700 -0.018 0.000 2.668 35 S HA 0.456 4.925 4.470 -0.002 0.000 0.277 35 S C -1.636 173.024 174.600 0.099 0.000 1.170 35 S CA -0.734 57.429 58.200 -0.062 0.000 0.994 35 S CB 0.645 63.401 63.200 -0.739 0.000 1.051 35 S HN 0.678 nan 8.310 nan 0.000 0.484 36 K N 3.430 123.881 120.400 0.085 0.000 2.240 36 K HA 0.265 4.584 4.320 -0.002 0.000 0.271 36 K C -0.354 176.149 176.600 -0.162 0.000 1.018 36 K CA -0.578 55.725 56.287 0.027 0.000 0.874 36 K CB 0.903 33.431 32.500 0.045 0.000 1.098 36 K HN 0.668 nan 8.250 nan 0.000 0.458 37 F N 5.935 125.623 119.950 -0.436 0.000 2.568 37 F HA -0.082 4.445 4.527 -0.001 0.000 0.394 37 F C -1.272 174.387 175.800 -0.236 0.000 1.032 37 F CA -0.695 56.978 58.000 -0.545 0.000 1.242 37 F CB 0.658 39.515 39.000 -0.239 0.000 0.966 37 F HN 0.463 nan 8.300 nan 0.000 0.560 38 P HA 0.089 nan 4.420 nan 0.000 0.249 38 P C -0.628 176.352 177.300 -0.533 0.000 1.583 38 P CA 0.257 62.547 63.100 -1.351 0.000 0.988 38 P CB -0.204 30.895 31.700 -1.002 0.000 1.530 39 H N -0.755 118.256 119.070 -0.098 0.000 1.452 39 H HA -0.211 4.344 4.556 -0.002 0.000 0.090 39 H C 1.392 176.777 175.328 0.096 0.000 1.233 39 H CA 1.221 57.299 56.048 0.050 0.000 1.901 39 H CB -1.886 27.963 29.762 0.144 0.000 2.257 39 H HN 0.331 nan 8.280 nan 0.000 0.961 40 G N 0.121 109.143 108.800 0.370 0.000 2.299 40 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.237 40 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.237 40 G C -0.112 174.979 174.900 0.319 0.000 1.027 40 G CA 0.889 46.178 45.100 0.315 0.000 0.619 40 G HN 0.843 nan 8.290 nan 0.000 0.513 41 D N 0.340 120.915 120.400 0.292 0.000 2.549 41 D HA 0.639 5.278 4.640 -0.002 0.000 0.251 41 D C -0.576 175.911 176.300 0.312 0.000 1.153 41 D CA -0.341 53.790 54.000 0.217 0.000 0.861 41 D CB 1.094 41.959 40.800 0.109 0.000 1.207 41 D HN 0.558 nan 8.370 nan 0.000 0.543 42 F N 0.612 120.614 119.950 0.088 0.000 2.693 42 F HA 0.524 5.050 4.527 -0.002 0.000 0.309 42 F C -1.403 174.472 175.800 0.124 0.000 1.129 42 F CA -0.957 57.096 58.000 0.088 0.000 0.948 42 F CB 1.030 40.060 39.000 0.049 0.000 1.315 42 F HN 0.066 nan 8.300 nan 0.000 0.447 43 N N 0.687 119.499 118.700 0.187 0.000 2.292 43 N HA 0.772 5.511 4.740 -0.002 0.000 0.303 43 N C -1.991 173.690 175.510 0.285 0.000 1.140 43 N CA -1.129 51.983 53.050 0.105 0.000 0.788 43 N CB 2.973 41.512 38.487 0.087 0.000 1.361 43 N HN 0.449 nan 8.380 nan 0.000 0.489 44 V N 1.202 121.250 119.914 0.222 0.000 2.656 44 V HA 0.216 4.335 4.120 -0.002 0.000 0.307 44 V C -0.798 175.390 176.094 0.157 0.000 1.051 44 V CA -0.586 61.880 62.300 0.277 0.000 0.893 44 V CB 1.706 33.772 31.823 0.405 0.000 0.999 44 V HN 0.683 nan 8.190 nan 0.000 0.426 45 H N 3.603 122.701 119.070 0.047 0.000 2.504 45 H HA 0.762 5.317 4.556 -0.002 0.000 0.322 45 H C -0.478 174.871 175.328 0.035 0.000 1.055 45 H CA -0.120 55.940 56.048 0.019 0.000 1.231 45 H CB 1.778 31.538 29.762 -0.004 0.000 1.417 45 H HN 0.788 nan 8.280 nan 0.000 0.472 46 A N 4.964 127.696 122.820 -0.146 0.000 2.371 46 A HA 0.537 4.856 4.320 -0.002 0.000 0.311 46 A C -1.177 176.433 177.584 0.043 0.000 1.068 46 A CA -0.601 51.470 52.037 0.056 0.000 0.744 46 A CB 1.540 20.671 19.000 0.218 0.000 1.239 46 A HN 0.428 nan 8.150 nan 0.000 0.435 47 V N 1.650 121.690 119.914 0.211 0.000 2.444 47 V HA 0.238 4.357 4.120 -0.002 0.000 0.294 47 V C 0.032 176.314 176.094 0.312 0.000 1.022 47 V CA -0.709 61.735 62.300 0.241 0.000 0.850 47 V CB 1.367 33.301 31.823 0.186 0.000 0.992 47 V HN 1.061 nan 8.190 nan 0.000 0.426 48 C N 5.111 124.650 119.300 0.399 0.000 2.667 48 C HA 0.149 4.608 4.460 -0.002 0.000 0.385 48 C C 1.663 176.756 174.990 0.171 0.000 1.299 48 C CA -0.035 59.139 59.018 0.261 0.000 1.554 48 C CB -1.253 26.639 27.740 0.253 0.000 2.275 48 C HN 1.027 nan 8.230 nan 0.000 0.588 49 E N 1.753 122.047 120.200 0.158 0.000 2.358 49 E HA -0.091 4.258 4.350 -0.002 0.000 0.195 49 E C 1.549 178.216 176.600 0.111 0.000 1.010 49 E CA 1.115 57.595 56.400 0.133 0.000 0.856 49 E CB 0.250 30.035 29.700 0.141 0.000 0.795 49 E HN 0.933 nan 8.360 nan 0.000 0.504 50 T N -2.285 112.339 114.554 0.116 0.000 3.332 50 T HA 0.394 4.743 4.350 -0.002 0.000 0.246 50 T C 1.103 175.847 174.700 0.074 0.000 0.943 50 T CA 0.103 62.262 62.100 0.098 0.000 0.922 50 T CB 0.311 69.257 68.868 0.130 0.000 1.086 50 T HN 0.229 nan 8.240 nan 0.000 0.590 51 G N 2.273 111.120 108.800 0.078 0.000 3.879 51 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.318 51 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.318 51 G C -0.034 174.912 174.900 0.077 0.000 1.344 51 G CA 0.500 45.643 45.100 0.072 0.000 1.024 51 G HN 1.009 nan 8.290 nan 0.000 0.681 52 K N 0.842 121.270 120.400 0.046 0.000 2.159 52 K HA 0.721 5.040 4.320 -0.002 0.000 0.266 52 K C -0.303 176.261 176.600 -0.061 0.000 0.975 52 K CA -0.828 55.477 56.287 0.031 0.000 0.865 52 K CB 1.467 33.981 32.500 0.024 0.000 1.087 52 K HN 0.673 nan 8.250 nan 0.000 0.446 53 L N 6.793 127.941 121.223 -0.124 0.000 2.360 53 L HA 0.360 4.699 4.340 -0.002 0.000 0.276 53 L C -1.993 174.694 176.870 -0.305 0.000 1.121 53 L CA -1.683 52.895 54.840 -0.437 0.000 0.845 53 L CB 1.033 42.624 42.059 -0.780 0.000 1.143 53 L HN 0.736 nan 8.230 nan 0.000 0.452 54 P HA 0.021 nan 4.420 nan 0.000 0.242 54 P C -0.765 176.434 177.300 -0.169 0.000 1.197 54 P CA 0.799 63.813 63.100 -0.144 0.000 0.765 54 P CB 0.052 31.731 31.700 -0.034 0.000 0.936 55 M N -5.736 113.701 119.600 -0.272 0.000 2.924 55 M HA 0.482 4.961 4.480 -0.002 0.000 0.271 55 M C -0.103 176.028 176.300 -0.282 0.000 1.280 55 M CA -1.150 54.001 55.300 -0.249 0.000 0.813 55 M CB 1.227 33.660 32.600 -0.279 0.000 1.658 55 M HN -0.491 nan 8.290 nan 0.000 0.467 56 S N -0.799 114.769 115.700 -0.219 0.000 2.537 56 S HA -0.017 4.452 4.470 -0.002 0.000 0.280 56 S C -0.328 174.153 174.600 -0.199 0.000 1.335 56 S CA 0.542 58.648 58.200 -0.157 0.000 1.025 56 S CB 0.191 63.283 63.200 -0.180 0.000 0.836 56 S HN 0.693 nan 8.310 nan 0.000 0.523 57 W N 2.266 123.466 121.300 -0.167 0.000 3.278 57 W HA 0.295 4.954 4.660 -0.002 0.000 0.308 57 W C 1.907 178.365 176.519 -0.101 0.000 1.253 57 W CA -0.454 56.806 57.345 -0.141 0.000 1.759 57 W CB 0.135 29.513 29.460 -0.137 0.000 1.093 57 W HN 0.568 nan 8.180 nan 0.000 0.648 58 K N 0.678 121.099 120.400 0.034 0.000 1.973 58 K HA -0.110 4.209 4.320 -0.002 0.000 0.212 58 K C -0.720 175.894 176.600 0.024 0.000 1.047 58 K CA 1.303 57.582 56.287 -0.014 0.000 0.937 58 K CB -2.156 30.180 32.500 -0.274 0.000 0.721 58 K HN 0.020 nan 8.250 nan 0.000 0.440 59 P HA -0.066 nan 4.420 nan 0.000 0.229 59 P C 0.832 178.224 177.300 0.153 0.000 1.150 59 P CA 0.765 63.957 63.100 0.153 0.000 0.765 59 P CB -0.030 31.695 31.700 0.041 0.000 0.783 60 I N -1.045 119.551 120.570 0.044 0.000 2.876 60 I HA -0.118 4.051 4.170 -0.002 0.000 0.264 60 I C 2.417 178.554 176.117 0.035 0.000 1.204 60 I CA 0.511 61.795 61.300 -0.027 0.000 1.485 60 I CB -2.013 35.970 38.000 -0.029 0.000 1.103 60 I HN 0.166 nan 8.210 nan 0.000 0.446 61 C N 1.912 121.326 119.300 0.189 0.000 2.363 61 C HA -0.276 4.183 4.460 -0.002 0.000 0.274 61 C C 2.829 177.967 174.990 0.247 0.000 1.183 61 C CA 1.726 60.891 59.018 0.244 0.000 1.771 61 C CB -2.209 25.715 27.740 0.308 0.000 2.059 61 C HN 0.684 nan 8.230 nan 0.000 0.455 62 H N 1.026 120.290 119.070 0.323 0.000 2.457 62 H HA 0.112 4.668 4.556 -0.001 0.000 0.294 62 H C 1.880 177.431 175.328 0.371 0.000 1.064 62 H CA 1.489 57.748 56.048 0.352 0.000 1.330 62 H CB -0.691 29.357 29.762 0.477 0.000 1.395 62 H HN 0.461 nan 8.280 nan 0.000 0.541 63 L N 0.862 122.070 121.223 -0.025 0.000 2.093 63 L HA 0.014 4.353 4.340 -0.002 0.000 0.208 63 L C 1.477 178.474 176.870 0.212 0.000 1.085 63 L CA 0.763 55.657 54.840 0.090 0.000 0.755 63 L CB -0.406 41.616 42.059 -0.062 0.000 0.904 63 L HN 0.452 nan 8.230 nan 0.000 0.435 69 P HA -0.179 nan 4.420 nan 0.000 0.217 69 P C 1.421 178.434 177.300 -0.480 0.000 1.148 69 P CA 1.223 64.022 63.100 -0.502 0.000 0.828 69 P CB -0.332 31.195 31.700 -0.288 0.000 0.783 70 F N -2.859 116.822 119.950 -0.449 0.000 2.408 70 F HA 0.001 4.527 4.527 -0.001 0.000 0.300 70 F C 1.688 177.101 175.800 -0.646 0.000 1.090 70 F CA 0.462 57.994 58.000 -0.779 0.000 1.427 70 F CB -1.894 36.519 39.000 -0.978 0.000 1.070 70 F HN -0.239 nan 8.300 nan 0.000 0.549 71 F N 1.253 120.967 119.950 -0.394 0.000 2.776 71 F HA 0.450 4.976 4.527 -0.002 0.000 0.300 71 F C 1.674 177.468 175.800 -0.009 0.000 1.116 71 F CA -0.984 56.809 58.000 -0.346 0.000 1.375 71 F CB -1.164 37.368 39.000 -0.779 0.000 1.109 71 F HN -0.030 nan 8.300 nan 0.000 0.585 72 A N 1.103 124.081 122.820 0.264 0.000 2.498 72 A HA 0.195 4.514 4.320 -0.002 0.000 0.239 72 A C 0.719 178.536 177.584 0.389 0.000 1.068 72 A CA -0.327 51.910 52.037 0.334 0.000 0.766 72 A CB -0.060 19.126 19.000 0.311 0.000 1.003 72 A HN 0.338 nan 8.150 nan 0.000 0.497 73 R N 1.675 122.356 120.500 0.302 0.000 2.216 73 R HA 0.384 4.723 4.340 -0.002 0.000 0.332 73 R C -1.599 174.806 176.300 0.174 0.000 1.056 73 R CA -0.044 56.204 56.100 0.246 0.000 0.901 73 R CB 0.140 30.537 30.300 0.161 0.000 1.039 73 R HN 0.667 nan 8.270 nan 0.000 0.456 74 Y N 5.341 125.603 120.300 -0.064 0.000 2.361 74 Y HA 0.373 4.922 4.550 -0.001 0.000 0.332 74 Y C -1.566 174.310 175.900 -0.040 0.000 1.101 74 Y CA -2.378 55.641 58.100 -0.135 0.000 1.137 74 Y CB 1.257 39.510 38.460 -0.346 0.000 1.207 74 Y HN 0.608 nan 8.280 nan 0.000 0.463 75 P HA 0.163 nan 4.420 nan 0.000 0.281 75 P C -1.079 176.257 177.300 0.061 0.000 1.249 75 P CA -0.504 62.620 63.100 0.040 0.000 0.810 75 P CB 1.157 32.864 31.700 0.011 0.000 1.008 76 D N -0.198 120.237 120.400 0.058 0.000 2.419 76 D HA 0.334 4.973 4.640 -0.002 0.000 0.236 76 D C 1.533 177.854 176.300 0.036 0.000 1.165 76 D CA 1.677 55.710 54.000 0.056 0.000 0.882 76 D CB -0.151 40.679 40.800 0.051 0.000 1.201 76 D HN 0.714 nan 8.370 nan 0.000 0.443 77 G N 0.496 109.314 108.800 0.029 0.000 2.268 77 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.240 77 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.240 77 G C 0.270 175.164 174.900 -0.010 0.000 1.010 77 G CA -0.228 44.879 45.100 0.011 0.000 0.618 77 G HN 0.481 nan 8.290 nan 0.000 0.516 78 I N 2.197 122.758 120.570 -0.015 0.000 2.355 78 I HA 0.462 4.631 4.170 -0.002 0.000 0.288 78 I C 0.787 176.912 176.117 0.015 0.000 0.999 78 I CA -0.565 60.693 61.300 -0.069 0.000 1.163 78 I CB 1.854 39.738 38.000 -0.194 0.000 1.316 78 I HN 0.181 nan 8.210 nan 0.000 0.454 79 S N 5.386 121.074 115.700 -0.021 0.000 2.537 79 S HA -0.024 4.445 4.470 -0.002 0.000 0.286 79 S C 0.263 174.829 174.600 -0.057 0.000 1.299 79 S CA -0.160 58.039 58.200 -0.002 0.000 1.067 79 S CB 0.081 63.289 63.200 0.013 0.000 0.864 79 S HN 0.504 nan 8.310 nan 0.000 0.494 80 H N 6.228 125.140 119.070 -0.263 0.000 3.045 80 H HA 0.153 4.708 4.556 -0.001 0.000 0.254 80 H C 0.698 175.797 175.328 -0.381 0.000 1.747 80 H CA -0.772 54.881 56.048 -0.658 0.000 1.444 80 H CB -0.944 28.444 29.762 -0.623 0.000 1.778 80 H HN 0.821 nan 8.280 nan 0.000 0.544 81 F N 3.250 123.117 119.950 -0.138 0.000 2.045 81 F HA -0.358 4.168 4.527 -0.001 0.000 0.297 81 F C 2.233 177.971 175.800 -0.103 0.000 1.114 81 F CA 2.369 60.318 58.000 -0.086 0.000 1.207 81 F CB -0.443 38.545 39.000 -0.020 0.000 0.964 81 F HN 0.545 nan 8.300 nan 0.000 0.486 82 A N -0.579 122.265 122.820 0.041 0.000 1.948 82 A HA -0.278 4.041 4.320 -0.002 0.000 0.220 82 A C 2.133 179.569 177.584 -0.248 0.000 1.177 82 A CA 2.046 54.029 52.037 -0.089 0.000 0.636 82 A CB -0.858 18.140 19.000 -0.004 0.000 0.815 82 A HN 0.678 nan 8.150 nan 0.000 0.449 83 Q N -0.996 118.416 119.800 -0.646 0.000 2.245 83 Q HA -0.080 4.259 4.340 -0.002 0.000 0.201 83 Q C 1.541 177.447 176.000 -0.156 0.000 0.955 83 Q CA 0.972 56.388 55.803 -0.645 0.000 0.870 83 Q CB 0.017 28.031 28.738 -1.207 0.000 0.945 83 Q HN 0.679 nan 8.270 nan 0.000 0.461 84 E N -0.185 119.855 120.200 -0.267 0.000 2.358 84 E HA -0.088 4.261 4.350 -0.002 0.000 0.195 84 E C 1.661 178.067 176.600 -0.323 0.000 1.010 84 E CA 0.309 56.570 56.400 -0.232 0.000 0.856 84 E CB 0.002 29.541 29.700 -0.267 0.000 0.795 84 E HN 0.337 nan 8.360 nan 0.000 0.504 85 C N 0.870 119.904 119.300 -0.443 0.000 2.443 85 C HA -0.013 4.446 4.460 -0.002 0.000 0.290 85 C C 0.865 175.636 174.990 -0.364 0.000 1.476 85 C CA 0.119 58.882 59.018 -0.425 0.000 1.772 85 C CB -1.616 25.785 27.740 -0.565 0.000 1.714 85 C HN 0.082 nan 8.230 nan 0.000 0.562 86 F N 1.216 121.156 119.950 -0.018 0.000 2.425 86 F HA 0.367 4.892 4.527 -0.002 0.000 0.331 86 F C -0.998 174.824 175.800 0.037 0.000 1.085 86 F CA -2.209 55.808 58.000 0.029 0.000 1.028 86 F CB 0.568 39.588 39.000 0.033 0.000 1.177 86 F HN -0.130 nan 8.300 nan 0.000 0.487 87 P HA 0.002 nan 4.420 nan 0.000 0.240 87 P C 0.618 177.983 177.300 0.108 0.000 1.190 87 P CA 0.773 64.019 63.100 0.244 0.000 0.781 87 P CB 0.316 32.097 31.700 0.135 0.000 0.931 88 E N 0.501 120.719 120.200 0.029 0.000 2.209 88 E HA 0.082 4.431 4.350 -0.002 0.000 0.196 88 E C 1.292 177.767 176.600 -0.209 0.000 0.993 88 E CA 1.317 57.666 56.400 -0.084 0.000 0.819 88 E CB -0.787 28.816 29.700 -0.162 0.000 0.745 88 E HN 0.351 nan 8.360 nan 0.000 0.477 89 G N -0.326 108.207 108.800 -0.445 0.000 2.796 89 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.571 89 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.571 89 G C -0.662 173.941 174.900 -0.495 0.000 1.370 89 G CA -0.362 44.290 45.100 -0.747 0.000 0.856 89 G HN 0.435 nan 8.290 nan 0.000 0.538 90 L N -2.365 118.671 121.223 -0.311 0.000 2.376 90 L HA 0.991 5.330 4.340 -0.002 0.000 0.258 90 L C 0.244 177.187 176.870 0.121 0.000 1.013 90 L CA -0.330 54.461 54.840 -0.082 0.000 0.822 90 L CB 2.131 44.140 42.059 -0.083 0.000 1.388 90 L HN 1.675 nan 8.230 nan 0.000 0.413 91 S N 0.748 116.509 115.700 0.102 0.000 2.704 91 S HA 0.854 5.323 4.470 -0.002 0.000 0.305 91 S C -0.609 174.040 174.600 0.083 0.000 1.107 91 S CA -0.718 57.535 58.200 0.088 0.000 0.993 91 S CB 1.742 64.956 63.200 0.023 0.000 1.110 91 S HN 0.660 nan 8.310 nan 0.000 0.534 92 I N 1.440 121.994 120.570 -0.026 0.000 2.534 92 I HA 0.376 4.545 4.170 -0.002 0.000 0.288 92 I C -1.580 174.464 176.117 -0.122 0.000 1.077 92 I CA -0.650 60.597 61.300 -0.089 0.000 1.051 92 I CB 2.201 40.058 38.000 -0.238 0.000 1.234 92 I HN 0.638 nan 8.210 nan 0.000 0.425 93 D N 6.093 126.471 120.400 -0.037 0.000 2.248 93 D HA 0.563 5.202 4.640 -0.002 0.000 0.246 93 D C -0.596 175.657 176.300 -0.078 0.000 1.027 93 D CA -0.568 53.448 54.000 0.027 0.000 0.853 93 D CB 2.461 43.318 40.800 0.095 0.000 1.243 93 D HN 0.377 nan 8.370 nan 0.000 0.462 94 R N 0.405 120.870 120.500 -0.058 0.000 2.515 94 R HA 0.414 4.753 4.340 -0.002 0.000 0.278 94 R C -1.373 174.862 176.300 -0.108 0.000 1.107 94 R CA -0.504 55.483 56.100 -0.189 0.000 0.945 94 R CB 1.315 31.466 30.300 -0.249 0.000 1.219 94 R HN 0.580 nan 8.270 nan 0.000 0.434 95 T N 0.113 114.565 114.554 -0.169 0.000 2.855 95 T HA 0.603 4.952 4.350 -0.002 0.000 0.281 95 T C -0.500 174.101 174.700 -0.165 0.000 1.007 95 T CA -0.669 61.376 62.100 -0.092 0.000 1.009 95 T CB 1.832 70.665 68.868 -0.059 0.000 0.983 95 T HN 0.166 nan 8.240 nan 0.000 0.455 96 V N 3.552 123.415 119.914 -0.084 0.000 2.407 96 V HA 0.495 4.614 4.120 -0.002 0.000 0.291 96 V C -0.017 175.959 176.094 -0.197 0.000 1.018 96 V CA -0.998 61.201 62.300 -0.167 0.000 0.842 96 V CB 1.273 32.984 31.823 -0.186 0.000 0.996 96 V HN 0.872 nan 8.190 nan 0.000 0.426 97 R N 4.432 124.829 120.500 -0.171 0.000 2.215 97 R HA 0.523 4.862 4.340 -0.002 0.000 0.337 97 R C -1.161 175.090 176.300 -0.083 0.000 1.010 97 R CA -0.244 55.801 56.100 -0.093 0.000 0.871 97 R CB 0.939 31.214 30.300 -0.042 0.000 1.134 97 R HN 0.536 nan 8.270 nan 0.000 0.477 98 F N 1.838 121.857 119.950 0.116 0.000 2.438 98 F HA 0.127 4.653 4.527 -0.002 0.000 0.356 98 F C 1.053 176.912 175.800 0.098 0.000 1.099 98 F CA -0.468 57.622 58.000 0.149 0.000 1.185 98 F CB 0.759 39.836 39.000 0.130 0.000 1.115 98 F HN 0.330 nan 8.300 nan 0.000 0.526 99 E N 2.037 122.419 120.200 0.303 0.000 2.437 99 E HA -0.056 4.293 4.350 -0.002 0.000 0.263 99 E C 0.052 176.738 176.600 0.143 0.000 1.030 99 E CA 0.176 56.690 56.400 0.190 0.000 0.934 99 E CB 0.006 29.820 29.700 0.190 0.000 0.943 99 E HN 0.633 nan 8.360 nan 0.000 0.444 100 N N 1.611 120.360 118.700 0.082 0.000 2.710 100 N HA -0.243 4.496 4.740 -0.002 0.000 0.249 100 N C -0.690 174.850 175.510 0.051 0.000 1.059 100 N CA 0.820 53.904 53.050 0.056 0.000 0.720 100 N CB -0.370 38.153 38.487 0.060 0.000 0.983 100 N HN 0.487 nan 8.380 nan 0.000 0.544 101 D N -2.473 117.947 120.400 0.033 0.000 3.734 101 D HA 0.407 5.046 4.640 -0.002 0.000 0.350 101 D C 0.222 176.395 176.300 -0.213 0.000 1.511 101 D CA 0.204 54.190 54.000 -0.024 0.000 0.956 101 D CB 0.233 41.063 40.800 0.049 0.000 1.470 101 D HN 0.042 nan 8.370 nan 0.000 0.598 102 G N -0.987 107.420 108.800 -0.654 0.000 2.532 102 G HA2 0.572 4.531 3.960 -0.002 0.000 0.291 102 G HA3 0.572 4.531 3.960 -0.002 0.000 0.291 102 G C -0.965 173.390 174.900 -0.907 0.000 1.349 102 G CA 0.016 44.181 45.100 -1.557 0.000 1.038 102 G HN 0.291 nan 8.290 nan 0.000 0.518 103 T N 0.816 114.950 114.554 -0.699 0.000 2.928 103 T HA 0.428 4.777 4.350 -0.002 0.000 0.296 103 T C 0.020 174.947 174.700 0.377 0.000 1.000 103 T CA -0.327 61.775 62.100 0.004 0.000 0.989 103 T CB 1.401 70.269 68.868 -0.001 0.000 1.005 103 T HN 0.373 nan 8.240 nan 0.000 0.442 104 M N 2.102 122.013 119.600 0.519 0.000 2.255 104 M HA 0.450 4.929 4.480 -0.002 0.000 0.336 104 M C -0.060 176.397 176.300 0.261 0.000 1.135 104 M CA -0.125 55.452 55.300 0.461 0.000 1.145 104 M CB 0.922 33.836 32.600 0.524 0.000 1.473 104 M HN 0.462 nan 8.290 nan 0.000 0.462 105 T N 1.576 116.259 114.554 0.215 0.000 3.066 105 T HA 0.365 4.714 4.350 -0.002 0.000 0.318 105 T C -0.651 174.154 174.700 0.176 0.000 0.979 105 T CA -0.779 61.414 62.100 0.156 0.000 1.025 105 T CB 0.990 69.926 68.868 0.113 0.000 1.002 105 T HN 0.773 nan 8.240 nan 0.000 0.453 106 S N 2.396 118.235 115.700 0.232 0.000 2.690 106 S HA 0.746 5.215 4.470 -0.002 0.000 0.291 106 S C -0.734 174.087 174.600 0.368 0.000 1.138 106 S CA -0.886 57.486 58.200 0.286 0.000 1.013 106 S CB 1.494 64.955 63.200 0.434 0.000 1.053 106 S HN 0.820 nan 8.310 nan 0.000 0.539 107 H N 0.186 119.414 119.070 0.264 0.000 2.840 107 H HA 0.447 5.002 4.556 -0.002 0.000 0.340 107 H C -1.031 174.492 175.328 0.325 0.000 1.004 107 H CA -0.493 55.734 56.048 0.299 0.000 1.288 107 H CB 0.777 30.616 29.762 0.129 0.000 1.607 107 H HN 0.831 nan 8.280 nan 0.000 0.522 108 H N 2.929 121.795 119.070 -0.340 0.000 2.573 108 H HA 0.526 5.081 4.556 -0.002 0.000 0.351 108 H C -0.345 174.740 175.328 -0.405 0.000 1.163 108 H CA -0.990 54.892 56.048 -0.277 0.000 1.205 108 H CB 2.211 31.935 29.762 -0.064 0.000 1.605 108 H HN 0.683 nan 8.280 nan 0.000 0.525 109 T N -0.672 113.743 114.554 -0.231 0.000 2.906 109 T HA 0.549 4.898 4.350 -0.002 0.000 0.295 109 T C -1.309 173.249 174.700 -0.236 0.000 1.075 109 T CA -0.890 61.148 62.100 -0.102 0.000 1.005 109 T CB 1.649 70.513 68.868 -0.006 0.000 1.136 109 T HN 0.537 nan 8.240 nan 0.000 0.498 110 Y N -0.559 119.808 120.300 0.110 0.000 2.470 110 Y HA 0.629 5.178 4.550 -0.002 0.000 0.341 110 Y C -0.069 175.924 175.900 0.156 0.000 1.021 110 Y CA -0.876 57.328 58.100 0.174 0.000 1.025 110 Y CB 2.532 41.152 38.460 0.267 0.000 1.266 110 Y HN 0.764 nan 8.280 nan 0.000 0.448 111 E N 2.037 122.442 120.200 0.342 0.000 2.293 111 E HA 0.468 4.817 4.350 -0.002 0.000 0.270 111 E C -1.753 174.996 176.600 0.248 0.000 0.879 111 E CA -1.178 55.385 56.400 0.270 0.000 0.756 111 E CB 2.658 32.453 29.700 0.158 0.000 1.208 111 E HN 0.405 nan 8.360 nan 0.000 0.428 112 L N 2.488 123.850 121.223 0.231 0.000 2.326 112 L HA 0.303 4.642 4.340 -0.002 0.000 0.278 112 L C -0.692 176.181 176.870 0.004 0.000 1.092 112 L CA 0.224 55.064 54.840 -0.001 0.000 0.810 112 L CB 1.007 43.057 42.059 -0.015 0.000 1.153 112 L HN 0.430 nan 8.230 nan 0.000 0.439 113 D N 4.271 124.648 120.400 -0.037 0.000 2.458 113 D HA 0.106 4.745 4.640 -0.002 0.000 0.258 113 D C 0.799 177.075 176.300 -0.040 0.000 1.134 113 D CA 0.188 54.184 54.000 -0.008 0.000 0.915 113 D CB 0.619 41.437 40.800 0.030 0.000 1.028 113 D HN 0.776 nan 8.370 nan 0.000 0.508 114 D N 2.400 122.772 120.400 -0.047 0.000 6.196 114 D HA -0.360 4.279 4.640 -0.002 0.000 0.245 114 D C 0.781 177.012 176.300 -0.116 0.000 2.000 114 D CA 2.844 56.802 54.000 -0.069 0.000 0.603 114 D CB -0.761 40.016 40.800 -0.040 0.000 0.348 114 D HN 0.472 nan 8.370 nan 0.000 1.183 115 T N -2.537 111.959 114.554 -0.098 0.000 3.460 115 T HA 0.425 4.774 4.350 -0.002 0.000 0.304 115 T C 0.026 174.680 174.700 -0.077 0.000 0.991 115 T CA 0.003 62.032 62.100 -0.119 0.000 0.975 115 T CB -0.894 67.933 68.868 -0.068 0.000 1.196 115 T HN 0.540 nan 8.240 nan 0.000 0.490 116 C N 1.039 120.296 119.300 -0.071 0.000 2.719 116 C HA 0.892 5.351 4.460 -0.002 0.000 0.327 116 C C -0.767 174.194 174.990 -0.048 0.000 1.238 116 C CA -0.330 58.688 59.018 -0.000 0.000 1.727 116 C CB 1.391 29.153 27.740 0.036 0.000 2.256 116 C HN 0.428 nan 8.230 nan 0.000 0.489 117 V N 4.472 124.422 119.914 0.060 0.000 2.409 117 V HA 0.356 4.475 4.120 -0.002 0.000 0.290 117 V C -0.327 175.885 176.094 0.196 0.000 1.017 117 V CA -0.364 61.931 62.300 -0.008 0.000 0.841 117 V CB 1.485 33.122 31.823 -0.311 0.000 1.003 117 V HN 0.759 nan 8.190 nan 0.000 0.426 118 V N 3.997 124.025 119.914 0.191 0.000 2.461 118 V HA 0.487 4.606 4.120 -0.002 0.000 0.275 118 V C 0.474 176.720 176.094 0.254 0.000 1.047 118 V CA 0.070 62.520 62.300 0.248 0.000 0.955 118 V CB 1.551 33.535 31.823 0.268 0.000 0.988 118 V HN 0.835 nan 8.190 nan 0.000 0.471 119 S N 6.390 122.220 115.700 0.217 0.000 2.605 119 S HA 0.641 5.110 4.470 -0.002 0.000 0.308 119 S C -0.600 174.036 174.600 0.060 0.000 1.113 119 S CA -0.923 57.283 58.200 0.010 0.000 1.049 119 S CB 0.661 63.961 63.200 0.166 0.000 1.001 119 S HN 0.764 nan 8.310 nan 0.000 0.480 120 R N 4.559 125.034 120.500 -0.041 0.000 2.451 120 R HA 0.592 4.931 4.340 -0.002 0.000 0.307 120 R C -1.188 175.095 176.300 -0.028 0.000 0.965 120 R CA -0.553 55.596 56.100 0.082 0.000 0.865 120 R CB 1.334 31.700 30.300 0.109 0.000 1.174 120 R HN 0.549 nan 8.270 nan 0.000 0.455 121 I N 1.645 122.206 120.570 -0.015 0.000 2.533 121 I HA 0.244 4.413 4.170 -0.002 0.000 0.290 121 I C -0.248 175.841 176.117 -0.047 0.000 1.056 121 I CA -0.708 60.526 61.300 -0.110 0.000 1.057 121 I CB 2.767 40.600 38.000 -0.279 0.000 1.240 121 I HN 0.433 nan 8.210 nan 0.000 0.423 122 T N 5.390 119.941 114.554 -0.006 0.000 2.799 122 T HA 0.469 4.818 4.350 -0.002 0.000 0.286 122 T C -0.716 173.980 174.700 -0.008 0.000 0.973 122 T CA -0.385 61.712 62.100 -0.005 0.000 1.035 122 T CB 1.726 70.619 68.868 0.041 0.000 0.932 122 T HN 0.321 nan 8.240 nan 0.000 0.469 123 V N 4.735 124.621 119.914 -0.047 0.000 2.612 123 V HA 0.481 4.599 4.120 -0.002 0.000 0.301 123 V C -1.279 174.793 176.094 -0.037 0.000 1.059 123 V CA -0.835 61.462 62.300 -0.005 0.000 0.886 123 V CB 1.668 33.496 31.823 0.009 0.000 1.007 123 V HN 0.965 nan 8.190 nan 0.000 0.426 124 N N 5.228 123.945 118.700 0.028 0.000 2.430 124 N HA 0.637 5.376 4.740 -0.002 0.000 0.292 124 N C -1.211 174.377 175.510 0.130 0.000 1.051 124 N CA -0.575 52.495 53.050 0.033 0.000 0.917 124 N CB 1.687 40.201 38.487 0.045 0.000 1.164 124 N HN 0.621 nan 8.380 nan 0.000 0.484 125 C N 1.935 121.311 119.300 0.127 0.000 2.316 125 C HA 0.492 4.951 4.460 -0.002 0.000 0.324 125 C C -0.884 174.388 174.990 0.470 0.000 1.226 125 C CA -0.906 58.308 59.018 0.328 0.000 1.450 125 C CB -0.478 27.128 27.740 -0.223 0.000 2.123 125 C HN 0.692 nan 8.230 nan 0.000 0.454 126 D N 0.837 121.610 120.400 0.623 0.000 2.581 126 D HA 0.550 5.189 4.640 -0.002 0.000 0.232 126 D C 0.685 177.102 176.300 0.195 0.000 1.143 126 D CA 0.022 54.244 54.000 0.370 0.000 0.881 126 D CB 1.872 42.776 40.800 0.173 0.000 1.500 126 D HN 0.801 nan 8.370 nan 0.000 0.458 127 G N 0.197 109.080 108.800 0.138 0.000 2.155 127 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.257 127 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.257 127 G C -0.063 174.829 174.900 -0.013 0.000 0.983 127 G CA -0.065 45.050 45.100 0.024 0.000 0.676 127 G HN 0.350 nan 8.290 nan 0.000 0.528 128 F N 0.968 120.946 119.950 0.046 0.000 2.418 128 F HA 0.389 4.915 4.527 -0.001 0.000 0.341 128 F C 1.222 177.032 175.800 0.017 0.000 1.120 128 F CA -0.242 57.778 58.000 0.034 0.000 1.232 128 F CB 0.730 39.740 39.000 0.016 0.000 1.175 128 F HN 0.011 nan 8.300 nan 0.000 0.569 129 Q N 5.116 125.024 119.800 0.181 0.000 2.293 129 Q HA 0.101 4.440 4.340 -0.002 0.000 0.263 129 Q C -1.640 174.419 176.000 0.099 0.000 1.002 129 Q CA -1.571 54.297 55.803 0.108 0.000 0.910 129 Q CB 0.960 29.739 28.738 0.069 0.000 1.185 129 Q HN 0.343 nan 8.270 nan 0.000 0.401 130 P HA -0.126 nan 4.420 nan 0.000 0.222 130 P C 0.495 177.810 177.300 0.024 0.000 1.153 130 P CA 1.025 64.150 63.100 0.041 0.000 0.798 130 P CB 0.383 32.104 31.700 0.036 0.000 0.796 131 D N -0.309 120.107 120.400 0.028 0.000 2.333 131 D HA 0.030 4.669 4.640 -0.002 0.000 0.208 131 D C 1.306 177.617 176.300 0.018 0.000 0.984 131 D CA 0.156 54.168 54.000 0.019 0.000 0.873 131 D CB -0.977 39.836 40.800 0.020 0.000 0.935 131 D HN 0.019 nan 8.370 nan 0.000 0.521 132 G N 1.130 109.946 108.800 0.027 0.000 2.653 132 G HA2 0.234 4.193 3.960 -0.002 0.000 0.265 132 G HA3 0.234 4.193 3.960 -0.002 0.000 0.265 132 G C -1.679 173.223 174.900 0.004 0.000 1.237 132 G CA -0.909 44.206 45.100 0.024 0.000 0.946 132 G HN -0.069 nan 8.290 nan 0.000 0.522 133 P HA -0.034 nan 4.420 nan 0.000 0.225 133 P C 1.433 178.689 177.300 -0.072 0.000 1.148 133 P CA 0.647 63.733 63.100 -0.025 0.000 0.779 133 P CB 0.143 31.838 31.700 -0.008 0.000 0.780 134 I N -2.767 117.747 120.570 -0.094 0.000 2.731 134 I HA -0.045 4.124 4.170 -0.002 0.000 0.260 134 I C 2.192 178.223 176.117 -0.143 0.000 1.138 134 I CA 1.201 62.400 61.300 -0.169 0.000 1.461 134 I CB -0.597 37.272 38.000 -0.218 0.000 1.128 134 I HN -0.141 nan 8.210 nan 0.000 0.438 135 M N -0.007 119.541 119.600 -0.088 0.000 2.171 135 M HA 0.045 4.524 4.480 -0.002 0.000 0.260 135 M C 2.056 178.324 176.300 -0.054 0.000 1.087 135 M CA 1.377 56.632 55.300 -0.076 0.000 1.154 135 M CB -1.131 31.447 32.600 -0.037 0.000 1.331 135 M HN 0.062 nan 8.290 nan 0.000 0.431 136 R N 1.124 121.604 120.500 -0.033 0.000 2.395 136 R HA -0.111 4.228 4.340 -0.002 0.000 0.203 136 R C -0.192 176.090 176.300 -0.029 0.000 1.076 136 R CA 0.305 56.391 56.100 -0.023 0.000 1.059 136 R CB -0.771 29.522 30.300 -0.010 0.000 0.860 136 R HN 0.369 nan 8.270 nan 0.000 0.476 137 D N 1.324 121.695 120.400 -0.048 0.000 2.701 137 D HA -0.189 4.450 4.640 -0.002 0.000 0.235 137 D C -0.259 176.022 176.300 -0.032 0.000 1.155 137 D CA 0.923 54.894 54.000 -0.049 0.000 0.649 137 D CB -0.789 39.990 40.800 -0.034 0.000 1.050 137 D HN 0.418 nan 8.370 nan 0.000 0.425 138 Q N -0.331 119.451 119.800 -0.031 0.000 2.228 138 Q HA 0.212 4.551 4.340 -0.002 0.000 0.211 138 Q C 0.412 176.409 176.000 -0.005 0.000 0.890 138 Q CA -0.046 55.750 55.803 -0.011 0.000 0.953 138 Q CB 0.539 29.276 28.738 -0.002 0.000 1.053 138 Q HN 0.432 nan 8.270 nan 0.000 0.471 139 L N 1.030 122.238 121.223 -0.026 0.000 2.268 139 L HA 0.129 4.468 4.340 -0.002 0.000 0.289 139 L C 1.008 177.900 176.870 0.036 0.000 1.064 139 L CA -0.360 54.474 54.840 -0.011 0.000 0.824 139 L CB 0.910 42.893 42.059 -0.127 0.000 1.202 139 L HN 0.091 nan 8.230 nan 0.000 0.433 140 V N 1.612 121.569 119.914 0.072 0.000 2.273 140 V HA -0.077 4.042 4.120 -0.002 0.000 0.242 140 V C 0.524 176.673 176.094 0.091 0.000 1.035 140 V CA 1.369 63.709 62.300 0.067 0.000 1.013 140 V CB -0.310 31.547 31.823 0.057 0.000 0.652 140 V HN 0.939 nan 8.190 nan 0.000 0.452 141 D N -1.714 118.768 120.400 0.137 0.000 2.636 141 D HA 0.442 5.081 4.640 -0.002 0.000 0.275 141 D C -1.026 175.420 176.300 0.243 0.000 1.130 141 D CA -0.771 53.315 54.000 0.143 0.000 1.031 141 D CB 1.586 42.437 40.800 0.084 0.000 1.451 141 D HN 0.112 nan 8.370 nan 0.000 0.505 142 I N 0.812 121.485 120.570 0.172 0.000 2.437 142 I HA 0.218 4.387 4.170 -0.002 0.000 0.279 142 I C -0.225 175.865 176.117 -0.044 0.000 1.028 142 I CA -0.774 60.580 61.300 0.090 0.000 1.142 142 I CB 1.166 39.272 38.000 0.176 0.000 1.266 142 I HN 0.201 nan 8.210 nan 0.000 0.461 143 L N 7.158 128.314 121.223 -0.113 0.000 2.514 143 L HA 0.139 4.478 4.340 -0.002 0.000 0.280 143 L C -2.008 174.801 176.870 -0.101 0.000 1.223 143 L CA -1.360 53.427 54.840 -0.088 0.000 0.864 143 L CB -0.387 41.616 42.059 -0.093 0.000 1.118 143 L HN 0.215 nan 8.230 nan 0.000 0.494 144 P HA 0.121 nan 4.420 nan 0.000 0.271 144 P C -1.289 175.961 177.300 -0.084 0.000 1.244 144 P CA -0.158 62.901 63.100 -0.068 0.000 0.793 144 P CB 0.580 32.254 31.700 -0.044 0.000 0.984 145 N N -1.944 116.698 118.700 -0.097 0.000 3.127 145 N HA 0.181 4.920 4.740 -0.002 0.000 0.239 145 N C -1.632 173.809 175.510 -0.115 0.000 1.407 145 N CA -0.741 52.254 53.050 -0.093 0.000 0.891 145 N CB 0.773 39.200 38.487 -0.100 0.000 1.447 145 N HN 0.075 nan 8.380 nan 0.000 0.507 146 E N 0.776 120.924 120.200 -0.086 0.000 2.070 146 E HA 0.234 4.583 4.350 -0.002 0.000 0.261 146 E C -0.300 176.242 176.600 -0.097 0.000 0.926 146 E CA -0.391 55.939 56.400 -0.118 0.000 0.760 146 E CB 0.657 30.261 29.700 -0.160 0.000 1.133 146 E HN 0.702 nan 8.360 nan 0.000 0.420 147 T N 0.506 114.972 114.554 -0.146 0.000 2.913 147 T HA 0.279 4.628 4.350 -0.002 0.000 0.297 147 T C 0.042 174.659 174.700 -0.137 0.000 1.029 147 T CA -0.485 61.533 62.100 -0.136 0.000 1.104 147 T CB 0.665 69.376 68.868 -0.263 0.000 0.964 147 T HN 0.260 nan 8.240 nan 0.000 0.532 148 H N 2.124 121.048 119.070 -0.244 0.000 2.488 148 H HA 0.481 5.035 4.556 -0.002 0.000 0.322 148 H C 0.115 174.970 175.328 -0.789 0.000 1.078 148 H CA -0.851 54.886 56.048 -0.519 0.000 1.260 148 H CB 0.894 30.421 29.762 -0.392 0.000 1.425 148 H HN 0.428 nan 8.280 nan 0.000 0.471 149 M N 3.781 122.759 119.600 -1.036 0.000 2.268 149 M HA 0.365 4.844 4.480 -0.002 0.000 0.344 149 M C -1.147 174.494 176.300 -1.097 0.000 1.106 149 M CA -0.467 54.278 55.300 -0.926 0.000 1.010 149 M CB 0.695 32.620 32.600 -1.126 0.000 1.649 149 M HN 0.433 nan 8.290 nan 0.000 0.443 150 F N 3.184 122.967 119.950 -0.279 0.000 2.563 150 F HA 0.582 5.107 4.527 -0.003 0.000 0.316 150 F C -1.999 173.718 175.800 -0.139 0.000 1.076 150 F CA -2.144 55.742 58.000 -0.191 0.000 0.921 150 F CB 1.403 40.311 39.000 -0.153 0.000 1.209 150 F HN 0.348 nan 8.300 nan 0.000 0.462 151 P HA 0.017 nan 4.420 nan 0.000 0.271 151 P C -0.884 176.479 177.300 0.104 0.000 1.226 151 P CA 0.295 63.416 63.100 0.036 0.000 0.765 151 P CB 0.533 32.256 31.700 0.039 0.000 0.835 152 H N 2.737 121.757 119.070 -0.083 0.000 2.439 152 H HA 0.472 5.027 4.556 -0.002 0.000 0.239 152 H C 0.884 176.184 175.328 -0.047 0.000 1.432 152 H CA 0.606 56.618 56.048 -0.059 0.000 1.373 152 H CB -0.422 29.300 29.762 -0.066 0.000 1.463 152 H HN 0.819 nan 8.280 nan 0.000 0.530 153 G N 3.882 112.625 108.800 -0.096 0.000 2.642 153 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.231 153 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.231 153 G C -1.456 173.415 174.900 -0.049 0.000 1.338 153 G CA -0.249 44.781 45.100 -0.115 0.000 0.883 153 G HN 0.467 nan 8.290 nan 0.000 0.570 154 P HA 0.048 nan 4.420 nan 0.000 0.227 154 P C 0.740 178.077 177.300 0.062 0.000 1.161 154 P CA 1.768 64.878 63.100 0.017 0.000 0.788 154 P CB 0.013 31.726 31.700 0.021 0.000 0.822 155 N N -0.542 118.209 118.700 0.086 0.000 2.466 155 N HA 0.404 5.143 4.740 -0.002 0.000 0.272 155 N C -0.502 175.165 175.510 0.261 0.000 1.455 155 N CA -0.576 52.603 53.050 0.214 0.000 0.875 155 N CB 0.700 39.347 38.487 0.266 0.000 1.372 155 N HN 0.003 nan 8.380 nan 0.000 0.492 156 A N -0.487 122.361 122.820 0.046 0.000 2.581 156 A HA 0.796 5.115 4.320 -0.002 0.000 0.290 156 A C -1.326 176.026 177.584 -0.386 0.000 1.119 156 A CA -0.264 51.717 52.037 -0.094 0.000 0.670 156 A CB 1.144 20.197 19.000 0.089 0.000 1.280 156 A HN 0.571 nan 8.150 nan 0.000 0.425 157 V N -2.086 117.565 119.914 -0.438 0.000 3.078 157 V HA 0.900 5.019 4.120 -0.002 0.000 0.311 157 V C -0.592 175.418 176.094 -0.140 0.000 1.138 157 V CA -0.896 61.214 62.300 -0.317 0.000 1.007 157 V CB 1.856 33.372 31.823 -0.512 0.000 1.045 157 V HN 1.171 nan 8.190 nan 0.000 0.432 158 R N 1.597 122.025 120.500 -0.120 0.000 2.562 158 R HA 0.599 4.938 4.340 -0.002 0.000 0.298 158 R C -1.051 175.211 176.300 -0.063 0.000 0.961 158 R CA -0.539 55.477 56.100 -0.140 0.000 0.881 158 R CB 2.073 32.201 30.300 -0.287 0.000 1.159 158 R HN 1.001 nan 8.270 nan 0.000 0.450 159 Q N 4.949 124.739 119.800 -0.018 0.000 2.327 159 Q HA 0.375 4.714 4.340 -0.002 0.000 0.270 159 Q C -1.590 174.500 176.000 0.150 0.000 1.022 159 Q CA -0.592 55.235 55.803 0.041 0.000 0.773 159 Q CB 1.446 30.266 28.738 0.137 0.000 1.251 159 Q HN 0.558 nan 8.270 nan 0.000 0.457 160 L N 2.854 124.131 121.223 0.090 0.000 2.322 160 L HA 0.920 5.259 4.340 -0.002 0.000 0.281 160 L C -0.748 176.076 176.870 -0.077 0.000 1.014 160 L CA -0.626 54.247 54.840 0.054 0.000 0.815 160 L CB 1.894 43.968 42.059 0.025 0.000 1.247 160 L HN 0.761 nan 8.230 nan 0.000 0.421 161 A N 2.747 125.475 122.820 -0.154 0.000 2.572 161 A HA 0.801 5.120 4.320 -0.002 0.000 0.295 161 A C -1.574 175.728 177.584 -0.470 0.000 1.072 161 A CA -0.440 51.376 52.037 -0.368 0.000 0.691 161 A CB 1.185 19.842 19.000 -0.572 0.000 1.291 161 A HN 0.425 nan 8.150 nan 0.000 0.404 162 F N 1.455 121.332 119.950 -0.121 0.000 2.361 162 F HA 0.491 5.018 4.527 -0.000 0.000 0.364 162 F C 0.227 175.897 175.800 -0.216 0.000 1.120 162 F CA -0.560 57.327 58.000 -0.188 0.000 1.102 162 F CB 1.249 40.148 39.000 -0.169 0.000 1.183 162 F HN 0.304 nan 8.300 nan 0.000 0.476 163 I N 3.353 123.877 120.570 -0.076 0.000 2.304 163 I HA 0.324 4.493 4.170 -0.002 0.000 0.291 163 I C 0.733 176.689 176.117 -0.267 0.000 1.018 163 I CA -0.440 60.737 61.300 -0.206 0.000 1.260 163 I CB 0.948 38.822 38.000 -0.211 0.000 1.390 163 I HN 0.687 nan 8.210 nan 0.000 0.475 164 G N 6.454 115.065 108.800 -0.315 0.000 2.353 164 G HA2 0.553 4.512 3.960 -0.002 0.000 0.284 164 G HA3 0.553 4.512 3.960 -0.002 0.000 0.284 164 G C -1.031 173.597 174.900 -0.454 0.000 1.172 164 G CA -0.145 44.805 45.100 -0.249 0.000 0.854 164 G HN 0.350 nan 8.290 nan 0.000 0.485 165 F N 0.393 120.415 119.950 0.120 0.000 2.507 165 F HA 0.390 4.917 4.527 -0.001 0.000 0.325 165 F C 0.720 176.563 175.800 0.071 0.000 1.116 165 F CA -0.741 57.321 58.000 0.105 0.000 0.930 165 F CB 2.527 41.606 39.000 0.132 0.000 1.146 165 F HN 0.238 nan 8.300 nan 0.000 0.447 166 T N 2.178 116.871 114.554 0.232 0.000 2.832 166 T HA 0.369 4.718 4.350 -0.002 0.000 0.296 166 T C 0.229 175.002 174.700 0.121 0.000 0.968 166 T CA -0.463 61.719 62.100 0.136 0.000 1.107 166 T CB 0.472 69.394 68.868 0.090 0.000 0.916 166 T HN 0.674 nan 8.240 nan 0.000 0.517 167 T N 1.064 115.672 114.554 0.091 0.000 2.899 167 T HA 0.552 4.901 4.350 -0.002 0.000 0.284 167 T C 1.779 176.506 174.700 0.046 0.000 1.004 167 T CA -0.502 61.637 62.100 0.066 0.000 1.043 167 T CB 1.042 69.945 68.868 0.058 0.000 1.013 167 T HN 0.542 nan 8.240 nan 0.000 0.518 168 A N 2.297 125.137 122.820 0.033 0.000 1.873 168 A HA -0.228 4.091 4.320 -0.002 0.000 0.219 168 A C 1.433 179.031 177.584 0.024 0.000 1.269 168 A CA 2.266 54.317 52.037 0.024 0.000 0.671 168 A CB -1.657 17.353 19.000 0.016 0.000 0.842 168 A HN 1.061 nan 8.150 nan 0.000 0.460 169 D N -1.660 118.754 120.400 0.023 0.000 3.032 169 D HA 0.406 5.045 4.640 -0.002 0.000 0.241 169 D C 0.823 177.138 176.300 0.024 0.000 1.196 169 D CA 0.462 54.475 54.000 0.021 0.000 0.927 169 D CB -1.047 39.765 40.800 0.019 0.000 1.129 169 D HN 0.786 nan 8.370 nan 0.000 0.458 170 G N -0.186 108.630 108.800 0.027 0.000 2.422 170 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.301 170 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.301 170 G C 0.689 175.606 174.900 0.029 0.000 0.981 170 G CA 0.117 45.234 45.100 0.028 0.000 0.994 170 G HN 0.734 nan 8.290 nan 0.000 0.514 171 G N -1.355 107.467 108.800 0.037 0.000 3.182 171 G HA2 0.710 4.669 3.960 -0.002 0.000 0.167 171 G HA3 0.710 4.669 3.960 -0.002 0.000 0.167 171 G C -0.208 174.722 174.900 0.050 0.000 1.537 171 G CA -0.486 44.637 45.100 0.039 0.000 1.046 171 G HN 0.969 nan 8.290 nan 0.000 0.580 172 L N -0.460 120.801 121.223 0.065 0.000 2.795 172 L HA 0.293 4.632 4.340 -0.002 0.000 0.260 172 L C -1.412 175.525 176.870 0.113 0.000 0.935 172 L CA -0.607 54.282 54.840 0.081 0.000 0.985 172 L CB 2.286 44.373 42.059 0.047 0.000 1.433 172 L HN 0.438 nan 8.230 nan 0.000 0.447 173 M N 5.027 124.732 119.600 0.175 0.000 2.061 173 M HA 0.477 4.956 4.480 -0.002 0.000 0.346 173 M C -0.628 175.858 176.300 0.310 0.000 1.112 173 M CA -0.358 55.086 55.300 0.239 0.000 1.021 173 M CB 1.081 33.833 32.600 0.254 0.000 1.530 173 M HN 0.491 nan 8.290 nan 0.000 0.437 174 M N 4.473 124.213 119.600 0.232 0.000 2.120 174 M HA 0.621 5.100 4.480 -0.002 0.000 0.354 174 M C -0.097 176.319 176.300 0.194 0.000 1.287 174 M CA -0.213 55.173 55.300 0.144 0.000 1.103 174 M CB 0.644 33.256 32.600 0.020 0.000 1.623 174 M HN 0.736 nan 8.290 nan 0.000 0.471 175 G N 4.204 113.066 108.800 0.104 0.000 2.379 175 G HA2 0.430 4.389 3.960 -0.002 0.000 0.327 175 G HA3 0.430 4.389 3.960 -0.002 0.000 0.327 175 G C -1.117 173.649 174.900 -0.224 0.000 1.145 175 G CA -0.508 44.483 45.100 -0.183 0.000 0.905 175 G HN 0.785 nan 8.290 nan 0.000 0.466 176 H N 1.926 120.926 119.070 -0.115 0.000 2.641 176 H HA 0.183 4.738 4.556 -0.003 0.000 0.295 176 H C -1.247 174.043 175.328 -0.064 0.000 1.070 176 H CA -0.281 55.751 56.048 -0.028 0.000 1.257 176 H CB 1.656 31.420 29.762 0.003 0.000 1.393 176 H HN 0.404 nan 8.280 nan 0.000 0.464 177 F N 4.089 123.945 119.950 -0.156 0.000 2.404 177 F HA 0.205 4.730 4.527 -0.002 0.000 0.354 177 F C -0.532 175.174 175.800 -0.157 0.000 1.122 177 F CA -0.598 57.287 58.000 -0.191 0.000 1.080 177 F CB 0.900 39.758 39.000 -0.236 0.000 1.131 177 F HN 0.359 nan 8.300 nan 0.000 0.471 178 D N 4.940 125.150 120.400 -0.317 0.000 2.473 178 D HA 0.235 4.874 4.640 -0.002 0.000 0.253 178 D C -1.630 174.449 176.300 -0.368 0.000 1.233 178 D CA -0.010 53.856 54.000 -0.224 0.000 0.908 178 D CB 1.861 42.576 40.800 -0.142 0.000 1.170 178 D HN 0.467 nan 8.370 nan 0.000 0.558 179 S N 3.442 118.949 115.700 -0.320 0.000 2.547 179 S HA 0.585 5.054 4.470 -0.002 0.000 0.281 179 S C -1.187 173.324 174.600 -0.148 0.000 1.118 179 S CA -0.796 57.208 58.200 -0.326 0.000 0.947 179 S CB 1.173 64.079 63.200 -0.490 0.000 1.053 179 S HN 0.377 nan 8.310 nan 0.000 0.482 180 K N 4.913 125.248 120.400 -0.109 0.000 2.502 180 K HA 0.514 4.833 4.320 -0.002 0.000 0.254 180 K C -1.050 175.560 176.600 0.017 0.000 0.947 180 K CA -0.447 55.818 56.287 -0.037 0.000 0.834 180 K CB 0.923 33.430 32.500 0.011 0.000 1.112 180 K HN 0.707 nan 8.250 nan 0.000 0.427 181 M N 3.196 122.830 119.600 0.056 0.000 2.129 181 M HA 0.288 4.767 4.480 -0.002 0.000 0.348 181 M C -0.711 175.752 176.300 0.273 0.000 1.116 181 M CA -0.517 54.878 55.300 0.158 0.000 1.022 181 M CB 1.772 34.508 32.600 0.226 0.000 1.599 181 M HN 0.449 nan 8.290 nan 0.000 0.449 182 T N 2.743 117.459 114.554 0.270 0.000 2.824 182 T HA 0.429 4.778 4.350 -0.002 0.000 0.282 182 T C -0.847 174.032 174.700 0.300 0.000 0.993 182 T CA -0.514 61.761 62.100 0.292 0.000 0.967 182 T CB 1.219 70.191 68.868 0.173 0.000 0.960 182 T HN 0.423 nan 8.240 nan 0.000 0.441 183 F N 3.807 123.871 119.950 0.190 0.000 2.504 183 F HA 0.231 4.756 4.527 -0.002 0.000 0.369 183 F C 1.206 176.994 175.800 -0.019 0.000 1.082 183 F CA -1.013 56.984 58.000 -0.004 0.000 1.216 183 F CB 0.422 39.424 39.000 0.003 0.000 1.108 183 F HN 0.463 nan 8.300 nan 0.000 0.554 184 N N 3.697 122.051 118.700 -0.577 0.000 2.309 184 N HA -0.032 4.707 4.740 -0.002 0.000 0.182 184 N C 1.001 176.014 175.510 -0.828 0.000 1.018 184 N CA 0.918 53.641 53.050 -0.545 0.000 0.876 184 N CB -0.383 37.888 38.487 -0.359 0.000 0.972 184 N HN 0.692 nan 8.380 nan 0.000 0.434 185 G N -0.299 107.383 108.800 -1.864 0.000 2.563 185 G HA2 0.277 4.236 3.960 -0.002 0.000 0.283 185 G HA3 0.277 4.236 3.960 -0.002 0.000 0.283 185 G C 0.818 175.475 174.900 -0.405 0.000 1.309 185 G CA 0.191 44.632 45.100 -1.099 0.000 1.022 185 G HN 0.250 nan 8.290 nan 0.000 0.501 186 S N -1.522 114.164 115.700 -0.024 0.000 2.506 186 S HA 0.073 4.542 4.470 -0.002 0.000 0.219 186 S C 1.221 175.937 174.600 0.193 0.000 1.031 186 S CA -0.077 58.173 58.200 0.082 0.000 0.911 186 S CB -0.116 63.098 63.200 0.025 0.000 0.812 186 S HN 0.812 nan 8.310 nan 0.000 0.497 187 R N 1.286 121.941 120.500 0.258 0.000 2.801 187 R HA 0.651 4.990 4.340 -0.002 0.000 0.273 187 R C 0.233 176.622 176.300 0.149 0.000 1.080 187 R CA -0.045 56.160 56.100 0.175 0.000 1.197 187 R CB 0.009 30.392 30.300 0.139 0.000 1.109 187 R HN 0.172 nan 8.270 nan 0.000 0.535 188 A N 1.858 124.704 122.820 0.043 0.000 2.371 188 A HA 0.457 4.776 4.320 -0.002 0.000 0.257 188 A C -0.134 177.375 177.584 -0.124 0.000 1.089 188 A CA -0.625 51.404 52.037 -0.012 0.000 0.794 188 A CB 0.294 19.294 19.000 -0.000 0.000 1.029 188 A HN 0.749 nan 8.150 nan 0.000 0.488 189 I N 0.509 120.987 120.570 -0.154 0.000 2.692 189 I HA 0.309 4.478 4.170 -0.002 0.000 0.293 189 I C -0.413 175.662 176.117 -0.070 0.000 1.200 189 I CA -0.450 60.708 61.300 -0.238 0.000 1.036 189 I CB 1.813 39.462 38.000 -0.584 0.000 1.258 189 I HN 0.898 nan 8.210 nan 0.000 0.421 190 E N 7.246 127.423 120.200 -0.037 0.000 2.316 190 E HA 0.261 4.610 4.350 -0.002 0.000 0.275 190 E C -1.104 175.557 176.600 0.101 0.000 1.029 190 E CA -0.611 55.802 56.400 0.022 0.000 0.871 190 E CB 0.916 30.622 29.700 0.011 0.000 1.022 190 E HN 0.379 nan 8.360 nan 0.000 0.418 191 I N 7.180 127.793 120.570 0.072 0.000 2.304 191 I HA 0.234 4.403 4.170 -0.002 0.000 0.291 191 I C -1.937 174.203 176.117 0.037 0.000 1.018 191 I CA -2.746 58.584 61.300 0.050 0.000 1.260 191 I CB 0.273 38.268 38.000 -0.008 0.000 1.390 191 I HN 0.460 nan 8.210 nan 0.000 0.475 192 P HA 0.146 nan 4.420 nan 0.000 0.269 192 P C 0.386 177.723 177.300 0.062 0.000 1.209 192 P CA -0.057 63.070 63.100 0.045 0.000 0.776 192 P CB 0.731 32.450 31.700 0.032 0.000 0.876 193 G N 2.491 111.318 108.800 0.045 0.000 2.716 193 G HA2 0.249 4.208 3.960 -0.002 0.000 0.251 193 G HA3 0.249 4.208 3.960 -0.002 0.000 0.251 193 G C -2.411 172.531 174.900 0.071 0.000 1.224 193 G CA -1.012 44.117 45.100 0.048 0.000 0.891 193 G HN 0.373 nan 8.290 nan 0.000 0.561 194 P HA 0.115 nan 4.420 nan 0.000 0.264 194 P C -0.224 176.875 177.300 -0.335 0.000 1.193 194 P CA 0.690 63.672 63.100 -0.197 0.000 0.763 194 P CB 0.478 32.136 31.700 -0.071 0.000 0.810 195 H N 0.763 119.360 119.070 -0.789 0.000 2.984 195 H HA 0.527 5.082 4.556 -0.002 0.000 0.277 195 H C -1.412 173.019 175.328 -1.496 0.000 1.502 195 H CA -0.752 54.744 56.048 -0.920 0.000 1.195 195 H CB 0.378 29.859 29.762 -0.468 0.000 1.866 195 H HN 0.161 nan 8.280 nan 0.000 0.594 196 F N -0.495 119.092 119.950 -0.604 0.000 2.588 196 F HA 0.561 5.087 4.527 -0.001 0.000 0.314 196 F C -0.403 175.039 175.800 -0.597 0.000 1.069 196 F CA -1.046 56.506 58.000 -0.747 0.000 0.931 196 F CB 2.488 40.909 39.000 -0.965 0.000 1.260 196 F HN 0.257 nan 8.300 nan 0.000 0.465 197 V N 1.205 120.929 119.914 -0.318 0.000 2.444 197 V HA 0.395 4.514 4.120 -0.002 0.000 0.294 197 V C -0.516 175.401 176.094 -0.296 0.000 1.022 197 V CA -0.826 61.297 62.300 -0.296 0.000 0.850 197 V CB 1.783 33.473 31.823 -0.221 0.000 0.992 197 V HN 0.828 nan 8.190 nan 0.000 0.426 198 T N 6.525 120.799 114.554 -0.467 0.000 2.832 198 T HA 0.599 4.948 4.350 -0.002 0.000 0.296 198 T C -0.149 174.320 174.700 -0.385 0.000 0.968 198 T CA 0.052 61.847 62.100 -0.507 0.000 1.107 198 T CB 0.537 68.853 68.868 -0.920 0.000 0.916 198 T HN 0.401 nan 8.240 nan 0.000 0.517 199 I N 3.962 124.400 120.570 -0.220 0.000 2.478 199 I HA 0.433 4.602 4.170 -0.002 0.000 0.287 199 I C -0.691 175.378 176.117 -0.080 0.000 1.042 199 I CA -0.835 60.391 61.300 -0.124 0.000 1.067 199 I CB 1.606 39.537 38.000 -0.115 0.000 1.233 199 I HN 0.499 nan 8.210 nan 0.000 0.431 200 I N 5.251 125.801 120.570 -0.034 0.000 2.436 200 I HA 0.499 4.668 4.170 -0.002 0.000 0.289 200 I C -0.385 175.720 176.117 -0.021 0.000 1.010 200 I CA -0.302 60.988 61.300 -0.017 0.000 1.098 200 I CB 2.160 40.169 38.000 0.016 0.000 1.266 200 I HN 0.414 nan 8.210 nan 0.000 0.434 201 T N 4.695 119.240 114.554 -0.014 0.000 2.916 201 T HA 0.441 4.790 4.350 -0.002 0.000 0.298 201 T C -0.844 173.862 174.700 0.010 0.000 1.031 201 T CA -0.866 61.230 62.100 -0.008 0.000 0.993 201 T CB 2.070 70.952 68.868 0.023 0.000 1.045 201 T HN 0.502 nan 8.240 nan 0.000 0.454 202 K N 2.268 122.666 120.400 -0.003 0.000 2.426 202 K HA 0.526 4.845 4.320 -0.002 0.000 0.254 202 K C -1.001 175.599 176.600 0.001 0.000 0.936 202 K CA -0.574 55.716 56.287 0.005 0.000 0.801 202 K CB 1.642 34.137 32.500 -0.007 0.000 1.139 202 K HN 0.532 nan 8.250 nan 0.000 0.424 203 Q N 3.948 123.756 119.800 0.012 0.000 2.348 203 Q HA 0.698 5.037 4.340 -0.002 0.000 0.271 203 Q C -1.416 174.552 176.000 -0.054 0.000 1.067 203 Q CA -1.018 54.778 55.803 -0.012 0.000 0.839 203 Q CB 1.799 30.559 28.738 0.036 0.000 1.354 203 Q HN 0.757 nan 8.270 nan 0.000 0.447 204 M N 0.521 120.044 119.600 -0.127 0.000 2.529 204 M HA 0.349 4.828 4.480 -0.002 0.000 0.291 204 M C -1.343 174.778 176.300 -0.299 0.000 1.093 204 M CA -1.070 54.132 55.300 -0.163 0.000 0.890 204 M CB 1.083 33.624 32.600 -0.099 0.000 1.794 204 M HN 0.386 nan 8.290 nan 0.000 0.524 205 R N 1.019 121.308 120.500 -0.351 0.000 2.309 205 R HA 0.165 4.504 4.340 -0.002 0.000 0.331 205 R C -0.855 175.245 176.300 -0.334 0.000 1.116 205 R CA -0.150 55.616 56.100 -0.558 0.000 0.970 205 R CB -0.102 29.895 30.300 -0.506 0.000 1.024 205 R HN 0.862 nan 8.270 nan 0.000 0.472 206 D N 3.759 124.016 120.400 -0.239 0.000 2.659 206 D HA -0.130 4.509 4.640 -0.002 0.000 0.264 206 D C 1.322 177.760 176.300 0.230 0.000 1.329 206 D CA 0.829 54.929 54.000 0.167 0.000 0.963 206 D CB 0.856 41.956 40.800 0.500 0.000 1.136 206 D HN 0.667 nan 8.370 nan 0.000 0.554 207 T N 0.363 114.970 114.554 0.088 0.000 3.025 207 T HA -0.149 4.200 4.350 -0.002 0.000 0.270 207 T C 0.937 175.686 174.700 0.081 0.000 1.126 207 T CA 0.739 62.880 62.100 0.067 0.000 1.105 207 T CB -0.334 68.547 68.868 0.021 0.000 0.884 207 T HN 0.289 nan 8.240 nan 0.000 0.522 208 S N 0.996 116.744 115.700 0.079 0.000 3.315 208 S HA 0.498 4.967 4.470 -0.002 0.000 0.195 208 S C -0.888 173.698 174.600 -0.024 0.000 1.394 208 S CA -0.916 57.300 58.200 0.027 0.000 0.983 208 S CB 0.153 63.356 63.200 0.005 0.000 1.370 208 S HN 0.404 nan 8.310 nan 0.000 0.491 209 D N 0.650 121.031 120.400 -0.032 0.000 2.931 209 D HA 0.335 4.974 4.640 -0.002 0.000 0.215 209 D C 0.273 176.533 176.300 -0.066 0.000 1.297 209 D CA -0.481 53.401 54.000 -0.198 0.000 0.892 209 D CB 1.761 42.036 40.800 -0.876 0.000 1.642 209 D HN 0.029 nan 8.370 nan 0.000 0.560 210 K N 1.204 121.569 120.400 -0.058 0.000 2.283 210 K HA 0.121 4.440 4.320 -0.002 0.000 0.202 210 K C 0.259 176.870 176.600 0.019 0.000 1.048 210 K CA 0.877 57.159 56.287 -0.008 0.000 0.948 210 K CB 0.150 32.643 32.500 -0.011 0.000 0.742 210 K HN 0.276 nan 8.250 nan 0.000 0.458 211 R N 0.739 121.243 120.500 0.006 0.000 2.437 211 R HA 0.173 4.512 4.340 -0.002 0.000 0.310 211 R C -0.989 175.410 176.300 0.166 0.000 0.955 211 R CA -0.855 55.282 56.100 0.061 0.000 0.851 211 R CB 1.357 31.680 30.300 0.038 0.000 1.161 211 R HN -0.048 nan 8.270 nan 0.000 0.446 212 D N 2.323 122.839 120.400 0.194 0.000 2.548 212 D HA -0.050 4.588 4.640 -0.002 0.000 0.231 212 D C -0.352 176.138 176.300 0.317 0.000 1.142 212 D CA 1.621 55.771 54.000 0.250 0.000 0.866 212 D CB 0.410 41.344 40.800 0.223 0.000 1.190 212 D HN 0.688 nan 8.370 nan 0.000 0.469 213 H N -1.318 117.662 119.070 -0.149 0.000 2.866 213 H HA 0.503 5.058 4.556 -0.001 0.000 0.259 213 H C -1.605 173.108 175.328 -1.025 0.000 1.442 213 H CA -0.661 55.072 56.048 -0.525 0.000 1.156 213 H CB 0.193 29.801 29.762 -0.257 0.000 1.785 213 H HN 0.292 nan 8.280 nan 0.000 0.456 214 V N -2.438 116.676 119.914 -1.334 0.000 3.242 214 V HA 0.706 4.825 4.120 -0.002 0.000 0.298 214 V C -0.680 174.984 176.094 -0.717 0.000 1.352 214 V CA -0.719 60.924 62.300 -1.094 0.000 1.052 214 V CB 1.385 32.544 31.823 -1.105 0.000 1.101 214 V HN 1.184 nan 8.190 nan 0.000 0.446 215 C N 1.760 120.814 119.300 -0.411 0.000 2.397 215 C HA 0.901 5.360 4.460 -0.002 0.000 0.343 215 C C -0.208 174.701 174.990 -0.135 0.000 1.188 215 C CA -0.156 58.751 59.018 -0.185 0.000 1.992 215 C CB 0.982 28.723 27.740 0.001 0.000 2.358 215 C HN 1.094 nan 8.230 nan 0.000 0.518 216 Q N 1.548 121.318 119.800 -0.049 0.000 2.284 216 Q HA 0.461 4.800 4.340 -0.002 0.000 0.269 216 Q C -1.292 174.685 176.000 -0.037 0.000 1.026 216 Q CA -0.456 55.330 55.803 -0.029 0.000 0.831 216 Q CB 1.584 30.329 28.738 0.011 0.000 1.322 216 Q HN 0.837 nan 8.270 nan 0.000 0.419 217 R N 2.444 122.905 120.500 -0.066 0.000 2.514 217 R HA 0.441 4.780 4.340 -0.002 0.000 0.301 217 R C -1.412 174.778 176.300 -0.183 0.000 0.962 217 R CA -0.301 55.726 56.100 -0.123 0.000 0.882 217 R CB 1.816 32.076 30.300 -0.066 0.000 1.143 217 R HN 0.759 nan 8.270 nan 0.000 0.452 218 E N 3.236 123.223 120.200 -0.354 0.000 2.260 218 E HA 0.266 4.615 4.350 -0.002 0.000 0.266 218 E C -1.592 174.880 176.600 -0.214 0.000 0.887 218 E CA -0.696 55.510 56.400 -0.323 0.000 0.777 218 E CB 2.116 31.516 29.700 -0.501 0.000 1.205 218 E HN 0.264 nan 8.360 nan 0.000 0.414 219 V N 2.505 122.394 119.914 -0.042 0.000 2.483 219 V HA 0.844 4.963 4.120 -0.002 0.000 0.295 219 V C -0.385 175.790 176.094 0.135 0.000 1.035 219 V CA -0.385 61.966 62.300 0.084 0.000 0.896 219 V CB 1.344 33.232 31.823 0.109 0.000 0.986 219 V HN 0.756 nan 8.190 nan 0.000 0.447 220 A N 5.355 128.313 122.820 0.231 0.000 2.485 220 A HA 0.818 5.137 4.320 -0.002 0.000 0.285 220 A C -1.391 176.322 177.584 0.215 0.000 1.045 220 A CA -0.546 51.573 52.037 0.137 0.000 0.792 220 A CB 1.131 20.237 19.000 0.177 0.000 1.307 220 A HN 1.207 nan 8.150 nan 0.000 0.406 221 Y N -0.492 119.820 120.300 0.020 0.000 2.571 221 Y HA 0.858 5.406 4.550 -0.002 0.000 0.341 221 Y C -0.156 175.672 175.900 -0.120 0.000 1.076 221 Y CA -1.077 57.000 58.100 -0.038 0.000 1.029 221 Y CB 1.071 39.521 38.460 -0.017 0.000 1.308 221 Y HN 1.074 nan 8.280 nan 0.000 0.461 222 A N 2.116 124.789 122.820 -0.246 0.000 2.306 222 A HA 0.808 5.127 4.320 -0.002 0.000 0.314 222 A C -1.065 176.465 177.584 -0.091 0.000 1.164 222 A CA -0.309 51.444 52.037 -0.473 0.000 0.822 222 A CB -0.060 18.101 19.000 -1.399 0.000 1.130 222 A HN 1.126 nan 8.150 nan 0.000 0.496 223 H N -0.895 118.119 119.070 -0.092 0.000 3.008 223 H HA 0.761 5.315 4.556 -0.002 0.000 0.354 223 H C -0.102 175.284 175.328 0.096 0.000 1.252 223 H CA -0.205 55.851 56.048 0.014 0.000 1.117 223 H CB 1.028 30.836 29.762 0.078 0.000 1.857 223 H HN 0.625 nan 8.280 nan 0.000 0.547 224 S N 0.708 116.480 115.700 0.120 0.000 2.623 224 S HA 0.780 5.249 4.470 -0.002 0.000 0.287 224 S C -0.438 174.346 174.600 0.306 0.000 1.123 224 S CA -0.479 57.818 58.200 0.162 0.000 1.016 224 S CB 1.226 64.476 63.200 0.083 0.000 1.233 224 S HN 0.514 nan 8.310 nan 0.000 0.512 225 V N 1.089 121.148 119.914 0.242 0.000 3.159 225 V HA 0.511 4.630 4.120 -0.002 0.000 0.308 225 V C -2.475 173.687 176.094 0.113 0.000 1.190 225 V CA -1.773 60.635 62.300 0.180 0.000 1.037 225 V CB 1.353 33.279 31.823 0.173 0.000 1.060 225 V HN 0.876 nan 8.190 nan 0.000 0.437 226 P HA 0.289 nan 4.420 nan 0.000 0.267 226 P C -0.811 176.523 177.300 0.057 0.000 1.201 226 P CA -0.015 63.117 63.100 0.053 0.000 0.775 226 P CB 0.339 32.060 31.700 0.034 0.000 0.854 227 R N 1.121 121.648 120.500 0.046 0.000 2.664 227 R HA 0.573 4.912 4.340 -0.002 0.000 0.286 227 R C -0.191 176.129 176.300 0.034 0.000 0.967 227 R CA -0.897 55.229 56.100 0.044 0.000 0.933 227 R CB 1.379 31.703 30.300 0.040 0.000 1.146 227 R HN 0.432 nan 8.270 nan 0.000 0.468 228 I N 1.254 121.844 120.570 0.033 0.000 2.396 228 I HA 0.108 4.277 4.170 -0.002 0.000 0.292 228 I C 0.974 177.104 176.117 0.023 0.000 0.999 228 I CA -0.014 61.302 61.300 0.026 0.000 1.310 228 I CB 2.044 40.060 38.000 0.026 0.000 1.404 228 I HN 0.738 nan 8.210 nan 0.000 0.496 229 T N 2.326 116.891 114.554 0.019 0.000 2.939 229 T HA 0.025 4.374 4.350 -0.002 0.000 0.254 229 T C 0.574 175.283 174.700 0.015 0.000 1.041 229 T CA 0.413 62.523 62.100 0.016 0.000 1.142 229 T CB 0.089 68.965 68.868 0.014 0.000 0.874 229 T HN 0.733 nan 8.240 nan 0.000 0.452 230 S N -0.420 115.288 115.700 0.014 0.000 2.651 230 S HA 0.737 5.206 4.470 -0.002 0.000 0.279 230 S C 0.223 174.831 174.600 0.012 0.000 1.148 230 S CA -0.426 57.782 58.200 0.012 0.000 0.837 230 S CB 1.726 64.933 63.200 0.010 0.000 1.138 230 S HN 0.182 nan 8.310 nan 0.000 0.478 231 A N 0.208 123.035 122.820 0.012 0.000 2.307 231 A HA 0.470 4.789 4.320 -0.002 0.000 0.218 231 A C 1.104 178.693 177.584 0.009 0.000 1.228 231 A CA 0.543 52.587 52.037 0.011 0.000 0.857 231 A CB -1.131 17.876 19.000 0.011 0.000 0.897 231 A HN 1.194 nan 8.150 nan 0.000 0.495 232 I N -5.294 115.281 120.570 0.008 0.000 4.079 232 I HA 0.476 4.645 4.170 -0.002 0.000 0.276 232 I C 1.165 177.285 176.117 0.006 0.000 1.146 232 I CA 0.412 61.716 61.300 0.007 0.000 1.324 232 I CB -0.534 37.470 38.000 0.006 0.000 1.638 232 I HN -0.041 nan 8.210 nan 0.000 0.436 233 G N 0.000 108.804 108.800 0.007 0.000 5.446 233 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 233 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 233 G CA 0.000 45.104 45.100 0.006 0.000 0.502 233 G HN 0.000 nan 8.290 nan 0.000 0.925