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 1m79_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKPNVAIIV AALKPALGIG YKGKMPWRLR KEIRYFKDVT TRTTKPNTRN DATA SEQUENCE AVIMGRKTWE SIPQKFRPLP DRLNIILSRS YENEIIDDNI IHASSIESSL DATA SEQUENCE NLVSDVERVF IIGGAEIYNE LINNSLVSHL LITEIEHPSP ESIEMDTFLK DATA SEQUENCE FPLESWTKQP KSELQKFVGD TVLEDDIKEG DFTYNYTLWT RK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 L N 4.318 125.540 121.223 -0.001 0.000 2.397 2 L HA 0.463 4.800 4.340 -0.005 0.000 0.271 2 L C -0.294 176.576 176.870 0.000 0.000 1.148 2 L CA -0.122 54.717 54.840 -0.001 0.000 0.825 2 L CB 0.903 42.961 42.059 -0.001 0.000 1.117 2 L HN 0.633 nan 8.230 nan 0.000 0.456 3 K N 2.978 123.379 120.400 0.001 0.000 2.375 3 K HA 0.551 4.868 4.320 -0.005 0.000 0.249 3 K C -2.351 174.251 176.600 0.003 0.000 0.942 3 K CA -1.627 54.661 56.287 0.002 0.000 0.806 3 K CB 1.856 34.358 32.500 0.002 0.000 1.227 3 K HN 0.398 nan 8.250 nan 0.000 0.430 4 P HA 0.187 nan 4.420 nan 0.000 0.276 4 P C -1.113 176.189 177.300 0.003 0.000 1.252 4 P CA -0.563 62.537 63.100 -0.000 0.000 0.802 4 P CB 0.500 32.200 31.700 0.000 0.000 1.035 5 N N -0.137 118.559 118.700 -0.007 0.000 2.469 5 N HA 0.356 5.093 4.740 -0.005 0.000 0.253 5 N C -1.073 174.422 175.510 -0.025 0.000 0.970 5 N CA -0.348 52.706 53.050 0.008 0.000 0.940 5 N CB 0.602 39.091 38.487 0.004 0.000 1.128 5 N HN 0.077 nan 8.380 nan 0.000 0.503 6 V N 1.003 120.927 119.914 0.016 0.000 2.628 6 V HA 0.939 5.056 4.120 -0.005 0.000 0.306 6 V C -0.152 175.975 176.094 0.056 0.000 1.045 6 V CA -0.931 61.365 62.300 -0.006 0.000 0.905 6 V CB 1.468 33.308 31.823 0.028 0.000 0.997 6 V HN 0.674 nan 8.190 nan 0.000 0.436 7 A N 4.313 127.131 122.820 -0.003 0.000 2.539 7 A HA 0.895 5.212 4.320 -0.005 0.000 0.296 7 A C -1.135 176.559 177.584 0.184 0.000 1.073 7 A CA -0.591 51.513 52.037 0.112 0.000 0.700 7 A CB 1.389 20.448 19.000 0.098 0.000 1.296 7 A HN 0.723 nan 8.150 nan 0.000 0.405 8 I N 1.635 122.315 120.570 0.185 0.000 2.437 8 I HA 0.485 4.652 4.170 -0.005 0.000 0.298 8 I C -0.533 175.753 176.117 0.281 0.000 0.984 8 I CA -0.465 60.986 61.300 0.251 0.000 1.214 8 I CB 1.562 39.626 38.000 0.108 0.000 1.365 8 I HN 0.630 nan 8.210 nan 0.000 0.469 9 I N 7.097 127.900 120.570 0.388 0.000 2.499 9 I HA 0.658 4.825 4.170 -0.005 0.000 0.288 9 I C -1.551 174.756 176.117 0.317 0.000 1.048 9 I CA -0.451 61.057 61.300 0.347 0.000 1.062 9 I CB 1.763 40.003 38.000 0.400 0.000 1.238 9 I HN 0.384 nan 8.210 nan 0.000 0.426 10 V N 6.287 126.305 119.914 0.174 0.000 3.204 10 V HA 0.872 4.989 4.120 -0.005 0.000 0.298 10 V C -1.523 174.609 176.094 0.064 0.000 1.328 10 V CA -0.226 62.114 62.300 0.068 0.000 1.035 10 V CB 2.284 33.925 31.823 -0.304 0.000 1.095 10 V HN 0.853 nan 8.190 nan 0.000 0.442 11 A N 3.443 126.302 122.820 0.065 0.000 2.319 11 A HA 1.030 5.347 4.320 -0.005 0.000 0.310 11 A C -0.347 177.285 177.584 0.080 0.000 1.152 11 A CA 0.107 52.168 52.037 0.040 0.000 0.783 11 A CB 1.324 20.370 19.000 0.077 0.000 1.184 11 A HN 2.142 nan 8.150 nan 0.000 0.474 12 A N 1.729 124.504 122.820 -0.076 0.000 2.498 12 A HA 0.749 5.066 4.320 -0.005 0.000 0.298 12 A C -1.326 176.160 177.584 -0.163 0.000 1.075 12 A CA -0.528 51.486 52.037 -0.038 0.000 0.714 12 A CB 1.280 20.220 19.000 -0.099 0.000 1.299 12 A HN 1.568 nan 8.150 nan 0.000 0.407 13 L N 1.207 122.397 121.223 -0.054 0.000 2.275 13 L HA 0.470 4.807 4.340 -0.005 0.000 0.288 13 L C 0.083 176.968 176.870 0.025 0.000 1.046 13 L CA -0.049 54.749 54.840 -0.071 0.000 0.805 13 L CB 0.771 42.863 42.059 0.055 0.000 1.193 13 L HN 0.678 nan 8.230 nan 0.000 0.426 14 K N 6.254 126.663 120.400 0.015 0.000 2.202 14 K HA 0.306 4.623 4.320 -0.005 0.000 0.264 14 K C -1.722 174.917 176.600 0.065 0.000 1.010 14 K CA -1.248 55.064 56.287 0.041 0.000 0.940 14 K CB 0.772 33.293 32.500 0.036 0.000 0.983 14 K HN 0.507 nan 8.250 nan 0.000 0.475 15 P HA 0.020 nan 4.420 nan 0.000 0.239 15 P C 0.565 177.898 177.300 0.054 0.000 1.188 15 P CA 0.503 63.634 63.100 0.051 0.000 0.794 15 P CB 0.333 32.057 31.700 0.040 0.000 0.937 16 A N 0.563 123.437 122.820 0.091 0.000 2.119 16 A HA 0.082 4.399 4.320 -0.005 0.000 0.217 16 A C 1.221 178.916 177.584 0.185 0.000 1.153 16 A CA 0.430 52.537 52.037 0.117 0.000 0.692 16 A CB -1.076 18.023 19.000 0.165 0.000 0.799 16 A HN 0.178 nan 8.150 nan 0.000 0.458 17 L N -2.216 119.089 121.223 0.137 0.000 3.600 17 L HA -0.167 4.170 4.340 -0.005 0.000 0.424 17 L C 0.784 177.725 176.870 0.118 0.000 1.260 17 L CA -0.293 54.582 54.840 0.059 0.000 0.883 17 L CB -2.412 39.607 42.059 -0.066 0.000 1.895 17 L HN 0.449 nan 8.230 nan 0.000 0.827 18 G N 0.728 109.615 108.800 0.145 0.000 2.406 18 G HA2 0.487 4.444 3.960 -0.005 0.000 0.251 18 G HA3 0.487 4.444 3.960 -0.005 0.000 0.251 18 G C 0.839 175.706 174.900 -0.055 0.000 1.271 18 G CA 0.134 45.116 45.100 -0.196 0.000 0.859 18 G HN 0.613 nan 8.290 nan 0.000 0.540 19 I N -0.251 120.194 120.570 -0.209 0.000 4.439 19 I HA 0.577 4.744 4.170 -0.005 0.000 0.331 19 I C 0.635 176.592 176.117 -0.265 0.000 1.345 19 I CA -0.189 61.050 61.300 -0.101 0.000 1.193 19 I CB 0.807 38.772 38.000 -0.059 0.000 1.221 19 I HN 0.635 nan 8.210 nan 0.000 0.429 20 G N 0.429 109.029 108.800 -0.333 0.000 2.523 20 G HA2 0.484 4.441 3.960 -0.005 0.000 0.291 20 G HA3 0.484 4.441 3.960 -0.005 0.000 0.291 20 G C -2.575 172.215 174.900 -0.184 0.000 1.450 20 G CA -0.537 44.381 45.100 -0.305 0.000 0.790 20 G HN 0.093 nan 8.290 nan 0.000 0.496 21 Y N 0.520 120.645 120.300 -0.291 0.000 2.358 21 Y HA 0.492 5.039 4.550 -0.005 0.000 0.324 21 Y C 0.084 175.884 175.900 -0.167 0.000 1.123 21 Y CA -0.986 56.988 58.100 -0.211 0.000 1.067 21 Y CB 1.753 40.095 38.460 -0.196 0.000 1.230 21 Y HN 0.668 nan 8.280 nan 0.000 0.429 22 K N 4.436 124.460 120.400 -0.626 0.000 3.077 22 K HA -0.157 4.160 4.320 -0.005 0.000 0.264 22 K C 0.801 177.231 176.600 -0.284 0.000 1.008 22 K CA 1.485 57.460 56.287 -0.520 0.000 0.740 22 K CB -1.557 30.520 32.500 -0.704 0.000 1.273 22 K HN 1.654 nan 8.250 nan 0.000 0.477 23 G N -1.510 107.158 108.800 -0.221 0.000 2.179 23 G HA2 -0.381 3.576 3.960 -0.005 0.000 0.260 23 G HA3 -0.381 3.576 3.960 -0.005 0.000 0.260 23 G C 0.085 174.886 174.900 -0.165 0.000 0.977 23 G CA 0.824 45.825 45.100 -0.166 0.000 0.641 23 G HN 0.413 nan 8.290 nan 0.000 0.533 24 K N -0.892 119.397 120.400 -0.185 0.000 2.395 24 K HA 0.738 5.055 4.320 -0.005 0.000 0.245 24 K C 0.112 176.537 176.600 -0.292 0.000 1.017 24 K CA -1.094 55.070 56.287 -0.205 0.000 0.852 24 K CB 1.304 33.703 32.500 -0.169 0.000 1.311 24 K HN 0.117 nan 8.250 nan 0.000 0.452 25 M N 2.370 121.734 119.600 -0.393 0.000 2.216 25 M HA 0.186 4.663 4.480 -0.005 0.000 0.356 25 M C -1.728 174.098 176.300 -0.790 0.000 1.205 25 M CA -1.773 53.096 55.300 -0.720 0.000 1.122 25 M CB 1.002 33.160 32.600 -0.736 0.000 1.571 25 M HN 0.291 nan 8.290 nan 0.000 0.464 26 P HA 0.021 nan 4.420 nan 0.000 0.247 26 P C -1.537 175.536 177.300 -0.378 0.000 1.225 26 P CA 0.620 63.366 63.100 -0.590 0.000 0.768 26 P CB -0.303 31.140 31.700 -0.430 0.000 1.020 27 W N -1.946 119.247 121.300 -0.180 0.000 3.075 27 W HA 0.628 5.285 4.660 -0.006 0.000 0.334 27 W C -0.943 175.450 176.519 -0.209 0.000 1.243 27 W CA -1.266 55.923 57.345 -0.258 0.000 1.170 27 W CB 0.894 29.923 29.460 -0.718 0.000 1.452 27 W HN -0.488 nan 8.180 nan 0.000 0.572 28 R N 2.227 122.787 120.500 0.099 0.000 2.467 28 R HA 0.464 4.801 4.340 -0.005 0.000 0.299 28 R C -1.660 174.683 176.300 0.072 0.000 1.120 28 R CA -0.623 55.508 56.100 0.052 0.000 0.940 28 R CB 0.767 31.077 30.300 0.016 0.000 1.161 28 R HN 0.728 nan 8.270 nan 0.000 0.506 29 L N 5.045 126.300 121.223 0.052 0.000 2.294 29 L HA 0.454 4.791 4.340 -0.005 0.000 0.283 29 L C 1.427 178.336 176.870 0.065 0.000 1.015 29 L CA -0.608 54.239 54.840 0.012 0.000 0.831 29 L CB 1.710 43.621 42.059 -0.246 0.000 1.217 29 L HN 0.479 nan 8.230 nan 0.000 0.420 30 R N 1.610 122.175 120.500 0.107 0.000 2.073 30 R HA -0.127 4.210 4.340 -0.005 0.000 0.234 30 R C 1.642 178.032 176.300 0.149 0.000 1.134 30 R CA 1.376 57.541 56.100 0.108 0.000 0.952 30 R CB -0.044 30.312 30.300 0.095 0.000 0.850 30 R HN 0.514 nan 8.270 nan 0.000 0.433 31 K N 0.381 120.910 120.400 0.214 0.000 2.057 31 K HA -0.113 4.204 4.320 -0.005 0.000 0.206 31 K C 2.146 178.953 176.600 0.344 0.000 1.050 31 K CA 0.772 57.221 56.287 0.270 0.000 0.935 31 K CB 0.006 32.684 32.500 0.296 0.000 0.715 31 K HN 0.078 nan 8.250 nan 0.000 0.439 32 E N 1.355 121.746 120.200 0.318 0.000 2.085 32 E HA -0.186 4.161 4.350 -0.005 0.000 0.194 32 E C 1.904 178.668 176.600 0.274 0.000 0.994 32 E CA 1.213 57.769 56.400 0.260 0.000 0.801 32 E CB -0.087 29.501 29.700 -0.186 0.000 0.743 32 E HN 0.288 nan 8.360 nan 0.000 0.453 33 I N 0.450 121.127 120.570 0.179 0.000 2.226 33 I HA -0.279 3.888 4.170 -0.005 0.000 0.245 33 I C 2.691 178.948 176.117 0.234 0.000 1.100 33 I CA 1.025 62.437 61.300 0.186 0.000 1.374 33 I CB -0.247 37.810 38.000 0.094 0.000 1.057 33 I HN 0.005 nan 8.210 nan 0.000 0.413 34 R N 0.709 121.327 120.500 0.197 0.000 2.081 34 R HA -0.245 4.092 4.340 -0.005 0.000 0.235 34 R C 2.313 178.702 176.300 0.150 0.000 1.131 34 R CA 1.760 57.952 56.100 0.154 0.000 0.960 34 R CB -1.105 29.276 30.300 0.134 0.000 0.856 34 R HN 0.448 nan 8.270 nan 0.000 0.436 35 Y N -0.206 120.134 120.300 0.065 0.000 2.145 35 Y HA -0.237 4.310 4.550 -0.005 0.000 0.286 35 Y C 1.902 177.772 175.900 -0.050 0.000 1.145 35 Y CA 2.113 60.174 58.100 -0.064 0.000 1.148 35 Y CB -0.565 37.779 38.460 -0.194 0.000 0.981 35 Y HN 0.163 nan 8.280 nan 0.000 0.507 36 F N 1.357 121.315 119.950 0.014 0.000 2.065 36 F HA -0.282 4.241 4.527 -0.005 0.000 0.298 36 F C 2.553 178.234 175.800 -0.199 0.000 1.112 36 F CA 2.532 60.462 58.000 -0.115 0.000 1.212 36 F CB -0.547 38.459 39.000 0.012 0.000 0.975 36 F HN -0.002 nan 8.300 nan 0.000 0.476 37 K N 0.149 120.442 120.400 -0.177 0.000 2.032 37 K HA -0.223 4.094 4.320 -0.005 0.000 0.209 37 K C 1.797 178.210 176.600 -0.313 0.000 1.048 37 K CA 2.099 58.232 56.287 -0.257 0.000 0.927 37 K CB -0.403 32.077 32.500 -0.032 0.000 0.712 37 K HN 0.298 nan 8.250 nan 0.000 0.441 38 D N 0.236 120.486 120.400 -0.249 0.000 2.097 38 D HA -0.140 4.497 4.640 -0.005 0.000 0.195 38 D C 2.032 178.125 176.300 -0.345 0.000 0.989 38 D CA 1.172 55.029 54.000 -0.240 0.000 0.827 38 D CB -0.302 40.403 40.800 -0.159 0.000 0.966 38 D HN 0.063 nan 8.370 nan 0.000 0.456 39 V N 1.294 120.888 119.914 -0.533 0.000 2.358 39 V HA -0.200 3.917 4.120 -0.005 0.000 0.246 39 V C 2.683 178.383 176.094 -0.658 0.000 1.047 39 V CA 2.164 64.131 62.300 -0.555 0.000 1.035 39 V CB -1.014 30.356 31.823 -0.756 0.000 0.658 39 V HN 0.372 nan 8.190 nan 0.000 0.452 40 T N -3.399 110.612 114.554 -0.905 0.000 3.035 40 T HA -0.117 4.230 4.350 -0.005 0.000 0.268 40 T C 1.605 176.044 174.700 -0.434 0.000 1.109 40 T CA 1.691 63.173 62.100 -1.029 0.000 1.119 40 T CB -0.241 67.955 68.868 -1.121 0.000 0.900 40 T HN 0.452 nan 8.240 nan 0.000 0.503 41 T N 0.561 114.920 114.554 -0.325 0.000 3.033 41 T HA 0.217 4.564 4.350 -0.005 0.000 0.248 41 T C 0.992 175.635 174.700 -0.096 0.000 1.040 41 T CA -0.265 61.740 62.100 -0.157 0.000 1.133 41 T CB -0.026 68.758 68.868 -0.139 0.000 0.895 41 T HN 0.377 nan 8.240 nan 0.000 0.465 42 R N 2.851 123.280 120.500 -0.119 0.000 2.640 42 R HA 0.168 4.505 4.340 -0.005 0.000 0.270 42 R C -0.189 176.085 176.300 -0.045 0.000 1.024 42 R CA 0.598 56.651 56.100 -0.078 0.000 1.085 42 R CB 0.295 30.537 30.300 -0.096 0.000 0.963 42 R HN 0.345 nan 8.270 nan 0.000 0.426 43 T N -0.849 113.681 114.554 -0.040 0.000 2.864 43 T HA 0.201 4.548 4.350 -0.005 0.000 0.289 43 T C 1.057 175.730 174.700 -0.046 0.000 1.082 43 T CA -0.269 61.809 62.100 -0.036 0.000 1.009 43 T CB 1.603 70.459 68.868 -0.020 0.000 1.234 43 T HN 0.639 nan 8.240 nan 0.000 0.526 44 T N -2.177 112.348 114.554 -0.049 0.000 3.043 44 T HA 0.180 4.527 4.350 -0.005 0.000 0.263 44 T C 0.533 175.214 174.700 -0.031 0.000 1.094 44 T CA 0.312 62.384 62.100 -0.047 0.000 1.127 44 T CB -0.513 68.323 68.868 -0.054 0.000 0.905 44 T HN 0.958 nan 8.240 nan 0.000 0.490 45 K N 0.384 120.768 120.400 -0.026 0.000 2.512 45 K HA 0.695 5.012 4.320 -0.005 0.000 0.263 45 K C -3.549 173.042 176.600 -0.016 0.000 0.966 45 K CA -2.449 53.827 56.287 -0.019 0.000 0.851 45 K CB 1.431 33.921 32.500 -0.016 0.000 1.395 45 K HN -0.189 nan 8.250 nan 0.000 0.440 46 P HA 0.120 nan 4.420 nan 0.000 0.272 46 P C -0.868 176.427 177.300 -0.008 0.000 1.230 46 P CA -0.164 62.931 63.100 -0.010 0.000 0.788 46 P CB 0.206 31.901 31.700 -0.008 0.000 0.949 47 N N -2.325 116.371 118.700 -0.006 0.000 2.741 47 N HA -0.119 4.618 4.740 -0.005 0.000 0.250 47 N C -0.112 175.395 175.510 -0.004 0.000 1.115 47 N CA 1.532 54.579 53.050 -0.004 0.000 0.724 47 N CB -2.090 36.395 38.487 -0.004 0.000 1.090 47 N HN 0.689 nan 8.380 nan 0.000 0.558 48 T N -2.558 111.993 114.554 -0.005 0.000 2.887 48 T HA 0.842 5.189 4.350 -0.005 0.000 0.292 48 T C 0.037 174.737 174.700 0.001 0.000 1.087 48 T CA -0.964 61.134 62.100 -0.003 0.000 1.009 48 T CB 3.203 72.067 68.868 -0.007 0.000 1.203 48 T HN 0.479 nan 8.240 nan 0.000 0.518 49 R N 0.150 120.654 120.500 0.007 0.000 2.752 49 R HA 0.641 4.978 4.340 -0.005 0.000 0.271 49 R C -1.402 174.918 176.300 0.033 0.000 1.026 49 R CA -1.071 55.039 56.100 0.017 0.000 0.901 49 R CB 0.875 31.186 30.300 0.019 0.000 1.243 49 R HN 0.544 nan 8.270 nan 0.000 0.463 50 N N -0.644 118.091 118.700 0.059 0.000 2.483 50 N HA 0.631 5.368 4.740 -0.005 0.000 0.285 50 N C -1.097 174.477 175.510 0.106 0.000 1.210 50 N CA -0.539 52.575 53.050 0.107 0.000 0.931 50 N CB 1.978 40.605 38.487 0.234 0.000 1.220 50 N HN 0.718 nan 8.380 nan 0.000 0.542 51 A N -0.072 122.825 122.820 0.128 0.000 2.337 51 A HA 0.714 5.031 4.320 -0.005 0.000 0.331 51 A C -0.485 177.212 177.584 0.189 0.000 1.137 51 A CA -0.638 51.471 52.037 0.119 0.000 0.807 51 A CB 0.844 19.891 19.000 0.078 0.000 1.250 51 A HN 0.420 nan 8.150 nan 0.000 0.468 52 V N -0.421 119.595 119.914 0.170 0.000 2.656 52 V HA 0.758 4.875 4.120 -0.005 0.000 0.307 52 V C -0.586 175.607 176.094 0.165 0.000 1.051 52 V CA -0.582 61.847 62.300 0.214 0.000 0.893 52 V CB 1.088 33.040 31.823 0.214 0.000 0.999 52 V HN 0.695 nan 8.190 nan 0.000 0.426 53 I N 5.976 126.644 120.570 0.164 0.000 2.412 53 I HA 0.720 4.887 4.170 -0.005 0.000 0.296 53 I C 0.022 176.199 176.117 0.100 0.000 0.987 53 I CA -0.538 60.826 61.300 0.107 0.000 1.180 53 I CB 1.867 39.919 38.000 0.086 0.000 1.340 53 I HN 0.913 nan 8.210 nan 0.000 0.455 54 M N 3.968 123.611 119.600 0.072 0.000 2.569 54 M HA 0.720 5.197 4.480 -0.005 0.000 0.279 54 M C -0.695 175.617 176.300 0.020 0.000 1.253 54 M CA -0.694 54.636 55.300 0.051 0.000 0.867 54 M CB 1.960 34.635 32.600 0.125 0.000 1.727 54 M HN 0.484 nan 8.290 nan 0.000 0.467 55 G N 0.692 109.483 108.800 -0.015 0.000 2.537 55 G HA2 0.328 4.285 3.960 -0.005 0.000 0.273 55 G HA3 0.328 4.285 3.960 -0.005 0.000 0.273 55 G C 0.232 175.140 174.900 0.014 0.000 1.189 55 G CA -0.636 44.444 45.100 -0.032 0.000 0.881 55 G HN 0.999 nan 8.290 nan 0.000 0.535 56 R N 0.245 120.721 120.500 -0.040 0.000 2.105 56 R HA -0.099 4.238 4.340 -0.005 0.000 0.239 56 R C 2.177 178.531 176.300 0.090 0.000 1.135 56 R CA 1.627 57.734 56.100 0.011 0.000 0.967 56 R CB -0.193 30.018 30.300 -0.148 0.000 0.861 56 R HN 0.593 nan 8.270 nan 0.000 0.442 57 K N -0.824 119.586 120.400 0.018 0.000 2.097 57 K HA -0.061 4.256 4.320 -0.005 0.000 0.205 57 K C 2.034 178.650 176.600 0.027 0.000 1.050 57 K CA 1.880 58.173 56.287 0.010 0.000 0.938 57 K CB -0.065 32.416 32.500 -0.031 0.000 0.718 57 K HN 0.177 nan 8.250 nan 0.000 0.442 58 T N 0.843 115.417 114.554 0.033 0.000 2.708 58 T HA -0.192 4.155 4.350 -0.005 0.000 0.266 58 T C 1.227 175.994 174.700 0.111 0.000 1.037 58 T CA 1.054 63.174 62.100 0.033 0.000 1.146 58 T CB -0.291 68.580 68.868 0.006 0.000 0.865 58 T HN 0.459 nan 8.240 nan 0.000 0.435 59 W N 2.248 123.546 121.300 -0.004 0.000 2.335 59 W HA -0.166 4.491 4.660 -0.005 0.000 0.311 59 W C 1.773 178.310 176.519 0.030 0.000 1.213 59 W CA 1.463 58.827 57.345 0.031 0.000 1.274 59 W CB -0.251 29.244 29.460 0.059 0.000 1.148 59 W HN 0.392 nan 8.180 nan 0.000 0.498 60 E N 0.039 120.293 120.200 0.091 0.000 2.204 60 E HA -0.152 4.195 4.350 -0.005 0.000 0.195 60 E C 2.164 178.705 176.600 -0.098 0.000 0.990 60 E CA 1.373 57.756 56.400 -0.029 0.000 0.821 60 E CB -0.250 29.495 29.700 0.075 0.000 0.750 60 E HN 0.084 nan 8.360 nan 0.000 0.477 61 S N 0.505 116.159 115.700 -0.077 0.000 2.515 61 S HA 0.003 4.470 4.470 -0.005 0.000 0.231 61 S C 0.799 175.328 174.600 -0.117 0.000 0.987 61 S CA 0.376 58.523 58.200 -0.089 0.000 0.936 61 S CB -0.012 63.141 63.200 -0.079 0.000 0.766 61 S HN 0.145 nan 8.310 nan 0.000 0.528 62 I N 2.918 123.381 120.570 -0.178 0.000 2.342 62 I HA 0.239 4.406 4.170 -0.005 0.000 0.291 62 I C -2.473 173.559 176.117 -0.141 0.000 1.010 62 I CA -2.677 58.524 61.300 -0.165 0.000 1.308 62 I CB 0.813 38.667 38.000 -0.243 0.000 1.400 62 I HN -0.146 nan 8.210 nan 0.000 0.488 63 P HA -0.049 nan 4.420 nan 0.000 0.265 63 P C 0.351 177.643 177.300 -0.013 0.000 1.193 63 P CA -0.168 62.964 63.100 0.053 0.000 0.765 63 P CB 0.447 32.299 31.700 0.253 0.000 0.823 64 Q N 4.197 123.944 119.800 -0.088 0.000 2.248 64 Q HA -0.254 4.083 4.340 -0.005 0.000 0.208 64 Q C 1.264 177.170 176.000 -0.157 0.000 0.984 64 Q CA 1.321 57.044 55.803 -0.133 0.000 0.875 64 Q CB -0.487 28.197 28.738 -0.090 0.000 0.910 64 Q HN 0.341 nan 8.270 nan 0.000 0.433 65 K N 0.140 120.400 120.400 -0.232 0.000 2.288 65 K HA -0.067 4.250 4.320 -0.005 0.000 0.201 65 K C 0.836 177.103 176.600 -0.554 0.000 1.048 65 K CA 0.781 56.817 56.287 -0.418 0.000 0.956 65 K CB -0.148 31.999 32.500 -0.587 0.000 0.746 65 K HN 0.307 nan 8.250 nan 0.000 0.461 66 F N 2.327 122.228 119.950 -0.082 0.000 2.693 66 F HA 0.219 4.743 4.527 -0.005 0.000 0.303 66 F C 0.760 176.503 175.800 -0.095 0.000 1.097 66 F CA -0.615 57.342 58.000 -0.072 0.000 1.330 66 F CB 0.236 39.195 39.000 -0.070 0.000 1.067 66 F HN 0.007 nan 8.300 nan 0.000 0.565 67 R N 0.751 121.223 120.500 -0.047 0.000 2.740 67 R HA 0.590 4.927 4.340 -0.005 0.000 0.282 67 R C -3.018 173.297 176.300 0.025 0.000 0.969 67 R CA -1.833 54.200 56.100 -0.112 0.000 0.918 67 R CB 0.830 30.773 30.300 -0.595 0.000 1.175 67 R HN -0.188 nan 8.270 nan 0.000 0.464 68 P HA 0.140 nan 4.420 nan 0.000 0.276 68 P C -0.299 177.114 177.300 0.188 0.000 1.252 68 P CA -0.591 62.689 63.100 0.299 0.000 0.802 68 P CB 0.784 32.684 31.700 0.333 0.000 1.035 69 L N 2.239 123.595 121.223 0.221 0.000 2.499 69 L HA 0.155 4.492 4.340 -0.005 0.000 0.273 69 L C -1.649 175.297 176.870 0.126 0.000 1.195 69 L CA -1.664 53.275 54.840 0.166 0.000 0.882 69 L CB -0.300 41.873 42.059 0.190 0.000 1.133 69 L HN 0.279 nan 8.230 nan 0.000 0.483 70 P HA 0.032 nan 4.420 nan 0.000 0.271 70 P C -0.398 176.928 177.300 0.043 0.000 1.218 70 P CA 0.001 63.142 63.100 0.068 0.000 0.780 70 P CB 0.708 32.444 31.700 0.061 0.000 0.901 71 D N -1.085 119.336 120.400 0.035 0.000 3.077 71 D HA -0.165 4.472 4.640 -0.005 0.000 0.212 71 D C 0.022 176.334 176.300 0.019 0.000 1.125 71 D CA 1.200 55.212 54.000 0.019 0.000 0.970 71 D CB -0.958 39.843 40.800 0.001 0.000 1.110 71 D HN 0.572 nan 8.370 nan 0.000 0.419 72 R N -0.486 120.037 120.500 0.038 0.000 2.771 72 R HA 0.561 4.898 4.340 -0.005 0.000 0.274 72 R C -0.648 175.692 176.300 0.066 0.000 0.987 72 R CA -0.979 55.150 56.100 0.048 0.000 0.908 72 R CB 1.739 32.067 30.300 0.047 0.000 1.213 72 R HN -0.032 nan 8.270 nan 0.000 0.468 73 L N 1.960 123.221 121.223 0.064 0.000 2.410 73 L HA 0.228 4.565 4.340 -0.005 0.000 0.273 73 L C -0.696 176.220 176.870 0.077 0.000 1.144 73 L CA 0.538 55.413 54.840 0.058 0.000 0.863 73 L CB 0.347 42.431 42.059 0.042 0.000 1.140 73 L HN 0.503 nan 8.230 nan 0.000 0.463 74 N N 6.575 125.321 118.700 0.076 0.000 2.425 74 N HA 0.426 5.163 4.740 -0.005 0.000 0.268 74 N C -1.074 174.439 175.510 0.005 0.000 0.991 74 N CA -0.468 52.636 53.050 0.091 0.000 0.931 74 N CB 1.437 40.028 38.487 0.173 0.000 1.130 74 N HN 0.516 nan 8.380 nan 0.000 0.493 75 I N 3.292 123.873 120.570 0.018 0.000 2.406 75 I HA 0.417 4.584 4.170 -0.005 0.000 0.290 75 I C -0.666 175.434 176.117 -0.028 0.000 0.999 75 I CA -0.767 60.526 61.300 -0.012 0.000 1.124 75 I CB 1.465 39.477 38.000 0.020 0.000 1.289 75 I HN 0.271 nan 8.210 nan 0.000 0.441 76 I N 6.835 127.359 120.570 -0.076 0.000 2.465 76 I HA 0.409 4.576 4.170 -0.005 0.000 0.291 76 I C -0.509 175.632 176.117 0.039 0.000 1.014 76 I CA -0.243 61.008 61.300 -0.081 0.000 1.093 76 I CB 1.706 39.505 38.000 -0.335 0.000 1.267 76 I HN 0.333 nan 8.210 nan 0.000 0.431 77 L N 4.844 126.061 121.223 -0.010 0.000 2.295 77 L HA 0.730 5.067 4.340 -0.005 0.000 0.285 77 L C -0.030 176.691 176.870 -0.247 0.000 1.035 77 L CA -0.223 54.585 54.840 -0.053 0.000 0.806 77 L CB 1.675 43.707 42.059 -0.045 0.000 1.214 77 L HN 0.685 nan 8.230 nan 0.000 0.426 78 S N 1.990 117.442 115.700 -0.412 0.000 2.533 78 S HA 0.407 4.874 4.470 -0.005 0.000 0.271 78 S C 0.361 174.738 174.600 -0.372 0.000 1.143 78 S CA -0.767 57.059 58.200 -0.623 0.000 0.891 78 S CB 1.656 63.972 63.200 -1.474 0.000 1.105 78 S HN 0.689 nan 8.310 nan 0.000 0.468 79 R N 1.697 122.050 120.500 -0.245 0.000 2.280 79 R HA 0.089 4.426 4.340 -0.005 0.000 0.207 79 R C 1.227 177.459 176.300 -0.113 0.000 1.043 79 R CA 0.923 56.944 56.100 -0.133 0.000 1.006 79 R CB -0.122 30.124 30.300 -0.089 0.000 0.885 79 R HN 0.477 nan 8.270 nan 0.000 0.467 80 S N -0.429 115.164 115.700 -0.178 0.000 2.524 80 S HA 0.097 4.564 4.470 -0.005 0.000 0.216 80 S C -0.205 174.419 174.600 0.041 0.000 0.987 80 S CA 0.099 58.249 58.200 -0.084 0.000 0.909 80 S CB 0.118 63.265 63.200 -0.088 0.000 0.781 80 S HN 0.126 nan 8.310 nan 0.000 0.521 81 Y N 2.475 122.743 120.300 -0.054 0.000 2.300 81 Y HA 0.466 5.013 4.550 -0.005 0.000 0.328 81 Y C 0.904 176.803 175.900 -0.001 0.000 1.270 81 Y CA -1.526 56.554 58.100 -0.033 0.000 1.352 81 Y CB 0.274 38.679 38.460 -0.091 0.000 1.286 81 Y HN -0.028 nan 8.280 nan 0.000 0.536 82 E N 0.788 121.109 120.200 0.201 0.000 2.214 82 E HA 0.200 4.547 4.350 -0.005 0.000 0.274 82 E C -0.833 175.821 176.600 0.091 0.000 0.977 82 E CA -0.835 55.628 56.400 0.104 0.000 0.827 82 E CB 0.886 30.623 29.700 0.062 0.000 1.130 82 E HN 0.634 nan 8.360 nan 0.000 0.394 83 N N 1.878 120.615 118.700 0.062 0.000 2.440 83 N HA 0.022 4.759 4.740 -0.005 0.000 0.265 83 N C -0.174 175.336 175.510 0.001 0.000 1.239 83 N CA 0.618 53.692 53.050 0.040 0.000 0.909 83 N CB 0.613 39.116 38.487 0.027 0.000 1.066 83 N HN 0.334 nan 8.380 nan 0.000 0.474 84 E N 2.882 123.064 120.200 -0.029 0.000 2.335 84 E HA 0.246 4.593 4.350 -0.005 0.000 0.280 84 E C -1.408 175.112 176.600 -0.133 0.000 0.918 84 E CA -0.611 55.734 56.400 -0.091 0.000 0.765 84 E CB 1.408 31.015 29.700 -0.155 0.000 1.218 84 E HN 0.398 nan 8.360 nan 0.000 0.425 85 I N 6.318 126.821 120.570 -0.112 0.000 2.301 85 I HA 0.169 4.336 4.170 -0.005 0.000 0.292 85 I C 1.161 177.188 176.117 -0.152 0.000 1.046 85 I CA -0.079 61.153 61.300 -0.115 0.000 1.282 85 I CB 0.725 38.683 38.000 -0.070 0.000 1.409 85 I HN 0.664 nan 8.210 nan 0.000 0.484 86 I N 4.471 124.918 120.570 -0.206 0.000 2.235 86 I HA -0.112 4.055 4.170 -0.005 0.000 0.241 86 I C 0.607 176.653 176.117 -0.118 0.000 1.085 86 I CA 1.129 62.303 61.300 -0.210 0.000 1.378 86 I CB -0.060 37.753 38.000 -0.311 0.000 1.076 86 I HN 0.712 nan 8.210 nan 0.000 0.415 87 D N -2.015 118.330 120.400 -0.093 0.000 2.921 87 D HA 0.024 4.661 4.640 -0.005 0.000 0.329 87 D C 0.064 176.342 176.300 -0.037 0.000 1.293 87 D CA -0.514 53.456 54.000 -0.051 0.000 0.964 87 D CB 0.257 41.037 40.800 -0.033 0.000 1.435 87 D HN -0.182 nan 8.370 nan 0.000 0.548 88 D N -1.524 118.865 120.400 -0.018 0.000 2.310 88 D HA 0.017 4.654 4.640 -0.005 0.000 0.212 88 D C 0.611 176.912 176.300 0.000 0.000 0.965 88 D CA 1.083 55.077 54.000 -0.010 0.000 0.879 88 D CB -0.077 40.721 40.800 -0.004 0.000 0.921 88 D HN 0.407 nan 8.370 nan 0.000 0.510 89 N N -1.432 117.272 118.700 0.007 0.000 2.250 89 N HA 0.246 4.983 4.740 -0.005 0.000 0.190 89 N C -0.420 175.106 175.510 0.026 0.000 1.116 89 N CA -0.040 53.029 53.050 0.031 0.000 0.881 89 N CB 1.409 39.929 38.487 0.056 0.000 1.006 89 N HN 0.070 nan 8.380 nan 0.000 0.491 90 I N 1.465 122.024 120.570 -0.018 0.000 2.499 90 I HA 0.415 4.582 4.170 -0.005 0.000 0.288 90 I C -1.089 174.951 176.117 -0.129 0.000 1.048 90 I CA -0.541 60.711 61.300 -0.080 0.000 1.062 90 I CB 2.214 40.157 38.000 -0.095 0.000 1.238 90 I HN -0.167 nan 8.210 nan 0.000 0.426 91 I N 4.580 125.078 120.570 -0.120 0.000 2.689 91 I HA 0.396 4.563 4.170 -0.005 0.000 0.299 91 I C -0.617 175.471 176.117 -0.048 0.000 1.059 91 I CA -0.607 60.630 61.300 -0.104 0.000 1.055 91 I CB 2.347 40.318 38.000 -0.048 0.000 1.243 91 I HN 0.526 nan 8.210 nan 0.000 0.425 92 H N 3.364 122.288 119.070 -0.244 0.000 2.459 92 H HA 0.712 5.265 4.556 -0.005 0.000 0.332 92 H C -0.641 174.652 175.328 -0.058 0.000 1.094 92 H CA -0.875 55.009 56.048 -0.274 0.000 1.224 92 H CB 2.041 31.416 29.762 -0.645 0.000 1.449 92 H HN 0.676 nan 8.280 nan 0.000 0.484 93 A N 1.531 124.456 122.820 0.175 0.000 2.386 93 A HA 0.297 4.614 4.320 -0.005 0.000 0.311 93 A C 0.629 178.295 177.584 0.137 0.000 1.068 93 A CA -0.644 51.462 52.037 0.116 0.000 0.743 93 A CB 1.231 20.268 19.000 0.063 0.000 1.258 93 A HN 0.773 nan 8.150 nan 0.000 0.429 94 S N 0.172 115.926 115.700 0.091 0.000 2.535 94 S HA 0.326 4.794 4.470 -0.005 0.000 0.214 94 S C 0.596 175.204 174.600 0.013 0.000 0.980 94 S CA 0.618 58.852 58.200 0.056 0.000 0.907 94 S CB -0.501 62.735 63.200 0.061 0.000 0.790 94 S HN 1.849 nan 8.310 nan 0.000 0.510 95 S N -0.533 115.178 115.700 0.017 0.000 2.596 95 S HA 0.597 5.064 4.470 -0.005 0.000 0.270 95 S C 0.426 175.033 174.600 0.011 0.000 1.155 95 S CA -0.937 57.267 58.200 0.007 0.000 0.827 95 S CB 0.260 63.466 63.200 0.009 0.000 1.130 95 S HN 0.059 nan 8.310 nan 0.000 0.467 96 I N 1.111 121.687 120.570 0.010 0.000 2.226 96 I HA -0.148 4.019 4.170 -0.005 0.000 0.245 96 I C 2.289 178.417 176.117 0.019 0.000 1.100 96 I CA 1.507 62.817 61.300 0.016 0.000 1.374 96 I CB -0.423 37.588 38.000 0.019 0.000 1.057 96 I HN 0.704 nan 8.210 nan 0.000 0.413 97 E N 0.633 120.842 120.200 0.016 0.000 2.085 97 E HA -0.169 4.178 4.350 -0.005 0.000 0.194 97 E C 2.301 178.910 176.600 0.015 0.000 0.994 97 E CA 1.387 57.796 56.400 0.015 0.000 0.801 97 E CB -0.367 29.340 29.700 0.012 0.000 0.743 97 E HN 0.264 nan 8.360 nan 0.000 0.453 98 S N 0.353 116.063 115.700 0.017 0.000 2.368 98 S HA -0.190 4.277 4.470 -0.005 0.000 0.225 98 S C 2.093 176.705 174.600 0.020 0.000 1.030 98 S CA 1.283 59.494 58.200 0.018 0.000 0.999 98 S CB -0.480 62.734 63.200 0.023 0.000 0.844 98 S HN 0.485 nan 8.310 nan 0.000 0.459 99 S N 2.062 117.776 115.700 0.023 0.000 2.383 99 S HA -0.039 4.428 4.470 -0.005 0.000 0.229 99 S C 1.652 176.266 174.600 0.023 0.000 1.030 99 S CA 1.020 59.235 58.200 0.025 0.000 1.002 99 S CB -0.707 62.510 63.200 0.029 0.000 0.829 99 S HN 0.479 nan 8.310 nan 0.000 0.467 100 L N 1.029 122.265 121.223 0.022 0.000 2.610 100 L HA 0.195 4.532 4.340 -0.005 0.000 0.232 100 L C 1.552 178.431 176.870 0.014 0.000 1.149 100 L CA 0.580 55.431 54.840 0.019 0.000 0.872 100 L CB -0.607 41.464 42.059 0.020 0.000 0.992 100 L HN 0.395 nan 8.230 nan 0.000 0.447 101 N N -0.736 117.971 118.700 0.013 0.000 2.236 101 N HA 0.161 4.898 4.740 -0.005 0.000 0.196 101 N C 0.812 176.326 175.510 0.008 0.000 1.114 101 N CA -0.062 52.993 53.050 0.009 0.000 0.859 101 N CB 0.553 39.045 38.487 0.008 0.000 0.982 101 N HN 0.214 nan 8.380 nan 0.000 0.493 102 L N 1.046 122.274 121.223 0.010 0.000 3.017 102 L HA 0.231 4.568 4.340 -0.005 0.000 0.255 102 L C 0.355 177.230 176.870 0.008 0.000 1.247 102 L CA -0.118 54.726 54.840 0.007 0.000 1.038 102 L CB 0.793 42.857 42.059 0.007 0.000 1.380 102 L HN 0.063 nan 8.230 nan 0.000 0.548 103 V N -4.590 115.329 119.914 0.009 0.000 2.915 103 V HA 0.185 4.302 4.120 -0.005 0.000 0.364 103 V C 1.453 177.551 176.094 0.006 0.000 1.354 103 V CA 0.302 62.608 62.300 0.011 0.000 1.213 103 V CB 0.115 31.946 31.823 0.013 0.000 1.268 103 V HN 0.321 nan 8.190 nan 0.000 0.557 104 S N -0.347 115.355 115.700 0.003 0.000 2.481 104 S HA -0.065 4.402 4.470 -0.005 0.000 0.231 104 S C 0.888 175.488 174.600 0.000 0.000 0.996 104 S CA 1.086 59.286 58.200 0.001 0.000 0.942 104 S CB -0.286 62.914 63.200 -0.000 0.000 0.768 104 S HN 0.625 nan 8.310 nan 0.000 0.520 105 D N 1.650 122.051 120.400 0.002 0.000 2.368 105 D HA 0.255 4.892 4.640 -0.005 0.000 0.218 105 D C 0.548 176.850 176.300 0.004 0.000 1.112 105 D CA 0.023 54.023 54.000 0.001 0.000 0.834 105 D CB 0.765 41.565 40.800 0.001 0.000 0.953 105 D HN 0.521 nan 8.370 nan 0.000 0.505 106 V N -2.673 117.244 119.914 0.005 0.000 3.019 106 V HA 0.445 4.562 4.120 -0.005 0.000 0.317 106 V C 1.143 177.235 176.094 -0.003 0.000 1.094 106 V CA -0.814 61.490 62.300 0.008 0.000 1.000 106 V CB 2.856 34.691 31.823 0.020 0.000 1.060 106 V HN -0.220 nan 8.190 nan 0.000 0.443 107 E N 1.180 121.378 120.200 -0.003 0.000 2.024 107 E HA 0.190 4.537 4.350 -0.005 0.000 0.190 107 E C 0.834 177.409 176.600 -0.042 0.000 0.974 107 E CA 0.442 56.829 56.400 -0.021 0.000 0.810 107 E CB 0.360 30.048 29.700 -0.021 0.000 0.775 107 E HN 0.725 nan 8.360 nan 0.000 0.453 108 R N -0.323 120.147 120.500 -0.049 0.000 2.892 108 R HA 0.538 4.875 4.340 -0.005 0.000 0.265 108 R C -1.366 174.842 176.300 -0.154 0.000 1.025 108 R CA -0.877 55.131 56.100 -0.152 0.000 0.982 108 R CB 2.454 32.580 30.300 -0.290 0.000 1.185 108 R HN -0.036 nan 8.270 nan 0.000 0.484 109 V N 2.421 122.181 119.914 -0.256 0.000 2.540 109 V HA 0.471 4.588 4.120 -0.005 0.000 0.302 109 V C -1.096 174.828 176.094 -0.283 0.000 1.035 109 V CA -0.610 61.613 62.300 -0.128 0.000 0.873 109 V CB 1.422 33.219 31.823 -0.044 0.000 0.992 109 V HN 0.505 nan 8.190 nan 0.000 0.428 110 F N 4.386 124.398 119.950 0.104 0.000 2.482 110 F HA 0.613 5.137 4.527 -0.004 0.000 0.331 110 F C 0.161 176.053 175.800 0.153 0.000 1.115 110 F CA -0.622 57.461 58.000 0.137 0.000 0.955 110 F CB 1.671 40.741 39.000 0.117 0.000 1.136 110 F HN 0.248 nan 8.300 nan 0.000 0.452 111 I N 5.234 126.017 120.570 0.355 0.000 2.304 111 I HA 0.235 4.402 4.170 -0.005 0.000 0.291 111 I C 0.992 177.330 176.117 0.369 0.000 1.018 111 I CA -0.151 61.319 61.300 0.282 0.000 1.260 111 I CB 1.032 39.180 38.000 0.247 0.000 1.390 111 I HN 0.678 nan 8.210 nan 0.000 0.475 112 I N 2.795 123.526 120.570 0.270 0.000 3.956 112 I HA 0.627 4.794 4.170 -0.005 0.000 0.333 112 I C 0.700 176.836 176.117 0.032 0.000 1.302 112 I CA -0.139 61.336 61.300 0.291 0.000 1.122 112 I CB 0.115 38.358 38.000 0.405 0.000 1.013 112 I HN 0.671 nan 8.210 nan 0.000 0.405 113 G N 0.221 108.811 108.800 -0.350 0.000 2.353 113 G HA2 0.283 4.240 3.960 -0.005 0.000 0.424 113 G HA3 0.283 4.240 3.960 -0.005 0.000 0.424 113 G C -0.409 174.244 174.900 -0.412 0.000 1.320 113 G CA -0.554 44.093 45.100 -0.756 0.000 0.995 113 G HN 0.434 nan 8.290 nan 0.000 0.580 114 G N -1.102 107.500 108.800 -0.331 0.000 2.773 114 G HA2 0.704 4.661 3.960 -0.005 0.000 0.186 114 G HA3 0.704 4.661 3.960 -0.005 0.000 0.186 114 G C 1.664 176.365 174.900 -0.332 0.000 1.411 114 G CA 1.254 46.153 45.100 -0.334 0.000 1.054 114 G HN 1.923 nan 8.290 nan 0.000 0.579 115 A N -0.780 122.007 122.820 -0.055 0.000 1.892 115 A HA -0.129 4.188 4.320 -0.005 0.000 0.218 115 A C 2.119 179.758 177.584 0.091 0.000 1.188 115 A CA 2.427 54.527 52.037 0.105 0.000 0.631 115 A CB -0.803 18.230 19.000 0.056 0.000 0.822 115 A HN 0.726 nan 8.150 nan 0.000 0.447 116 E N -0.605 119.603 120.200 0.013 0.000 2.077 116 E HA -0.183 4.164 4.350 -0.005 0.000 0.193 116 E C 1.880 178.499 176.600 0.033 0.000 0.989 116 E CA 1.346 57.761 56.400 0.024 0.000 0.800 116 E CB -0.136 29.560 29.700 -0.006 0.000 0.746 116 E HN 0.505 nan 8.360 nan 0.000 0.452 117 I N 0.565 121.116 120.570 -0.033 0.000 2.179 117 I HA -0.253 3.914 4.170 -0.005 0.000 0.242 117 I C 2.164 178.333 176.117 0.086 0.000 1.088 117 I CA 1.347 62.630 61.300 -0.028 0.000 1.357 117 I CB -1.410 36.512 38.000 -0.131 0.000 1.051 117 I HN 0.229 nan 8.210 nan 0.000 0.409 118 Y N 1.642 122.019 120.300 0.128 0.000 2.165 118 Y HA -0.207 4.340 4.550 -0.006 0.000 0.286 118 Y C 2.488 178.537 175.900 0.249 0.000 1.155 118 Y CA 1.137 59.371 58.100 0.223 0.000 1.164 118 Y CB -1.181 37.467 38.460 0.315 0.000 0.978 118 Y HN 0.298 nan 8.280 nan 0.000 0.513 119 N N 0.132 119.063 118.700 0.384 0.000 2.309 119 N HA -0.127 4.610 4.740 -0.005 0.000 0.182 119 N C 1.509 177.122 175.510 0.172 0.000 1.018 119 N CA 1.184 54.400 53.050 0.277 0.000 0.876 119 N CB -0.231 38.386 38.487 0.217 0.000 0.972 119 N HN 0.556 nan 8.380 nan 0.000 0.434 120 E N 0.037 120.318 120.200 0.134 0.000 2.230 120 E HA 0.086 4.433 4.350 -0.005 0.000 0.192 120 E C 1.594 178.241 176.600 0.079 0.000 0.987 120 E CA 0.294 56.746 56.400 0.086 0.000 0.841 120 E CB 0.179 29.914 29.700 0.058 0.000 0.783 120 E HN 0.237 nan 8.360 nan 0.000 0.481 121 L N 0.345 121.627 121.223 0.098 0.000 2.416 121 L HA 0.013 4.350 4.340 -0.005 0.000 0.216 121 L C 2.155 179.046 176.870 0.036 0.000 1.098 121 L CA -0.150 54.735 54.840 0.074 0.000 0.840 121 L CB 0.101 42.219 42.059 0.098 0.000 0.981 121 L HN 0.140 nan 8.230 nan 0.000 0.462 122 I N 0.729 121.286 120.570 -0.021 0.000 2.248 122 I HA -0.329 3.838 4.170 -0.005 0.000 0.248 122 I C 1.466 177.599 176.117 0.026 0.000 1.107 122 I CA 1.908 63.113 61.300 -0.158 0.000 1.373 122 I CB -0.304 37.432 38.000 -0.441 0.000 1.055 122 I HN 0.293 nan 8.210 nan 0.000 0.418 123 N N -0.236 118.490 118.700 0.044 0.000 2.322 123 N HA 0.038 4.775 4.740 -0.005 0.000 0.194 123 N C 0.196 175.727 175.510 0.035 0.000 1.126 123 N CA -0.138 52.943 53.050 0.052 0.000 0.845 123 N CB -0.258 38.257 38.487 0.047 0.000 0.976 123 N HN 0.385 nan 8.380 nan 0.000 0.475 124 N N 0.427 119.153 118.700 0.042 0.000 2.470 124 N HA -0.005 4.732 4.740 -0.005 0.000 0.268 124 N C 1.222 176.748 175.510 0.025 0.000 1.136 124 N CA -0.303 52.766 53.050 0.032 0.000 0.961 124 N CB 0.654 39.164 38.487 0.038 0.000 1.067 124 N HN 0.048 nan 8.380 nan 0.000 0.468 125 S N 3.721 119.422 115.700 0.002 0.000 2.469 125 S HA -0.129 4.338 4.470 -0.005 0.000 0.238 125 S C 1.562 176.159 174.600 -0.005 0.000 0.998 125 S CA 0.656 58.845 58.200 -0.019 0.000 0.957 125 S CB -0.323 62.859 63.200 -0.030 0.000 0.764 125 S HN 0.637 nan 8.310 nan 0.000 0.514 126 L N 1.082 122.314 121.223 0.014 0.000 2.201 126 L HA 0.112 4.449 4.340 -0.005 0.000 0.212 126 L C 0.580 177.477 176.870 0.045 0.000 1.105 126 L CA 0.245 55.099 54.840 0.022 0.000 0.775 126 L CB -0.385 41.687 42.059 0.023 0.000 0.913 126 L HN 0.210 nan 8.230 nan 0.000 0.440 127 V N 0.701 120.657 119.914 0.070 0.000 2.439 127 V HA 0.000 4.117 4.120 -0.005 0.000 0.271 127 V C 1.105 177.301 176.094 0.170 0.000 1.040 127 V CA 0.661 63.037 62.300 0.127 0.000 1.002 127 V CB 1.121 33.027 31.823 0.138 0.000 1.000 127 V HN 0.382 nan 8.190 nan 0.000 0.477 128 S N 2.761 118.547 115.700 0.144 0.000 2.603 128 S HA 0.300 4.767 4.470 -0.005 0.000 0.232 128 S C 0.189 174.793 174.600 0.007 0.000 1.016 128 S CA -0.270 57.951 58.200 0.035 0.000 0.976 128 S CB 0.069 63.212 63.200 -0.095 0.000 0.921 128 S HN 0.790 nan 8.310 nan 0.000 0.516 129 H N -0.067 119.174 119.070 0.286 0.000 2.930 129 H HA 0.656 5.210 4.556 -0.003 0.000 0.371 129 H C -1.356 174.000 175.328 0.047 0.000 1.169 129 H CA -0.775 55.402 56.048 0.216 0.000 1.157 129 H CB 1.651 31.425 29.762 0.020 0.000 1.789 129 H HN 0.084 nan 8.280 nan 0.000 0.547 130 L N 3.064 124.336 121.223 0.081 0.000 2.333 130 L HA 0.389 4.726 4.340 -0.005 0.000 0.280 130 L C -1.066 175.861 176.870 0.095 0.000 1.004 130 L CA -0.818 53.954 54.840 -0.114 0.000 0.820 130 L CB 1.448 43.182 42.059 -0.542 0.000 1.247 130 L HN 0.281 nan 8.230 nan 0.000 0.416 131 L N 5.280 126.562 121.223 0.099 0.000 2.283 131 L HA 0.489 4.826 4.340 -0.005 0.000 0.281 131 L C -0.315 176.676 176.870 0.201 0.000 1.033 131 L CA 0.295 55.234 54.840 0.164 0.000 0.848 131 L CB 0.959 43.108 42.059 0.149 0.000 1.226 131 L HN 0.429 nan 8.230 nan 0.000 0.429 132 I N 1.895 122.609 120.570 0.240 0.000 2.378 132 I HA 0.312 4.479 4.170 -0.005 0.000 0.291 132 I C 0.054 176.284 176.117 0.188 0.000 0.992 132 I CA -0.408 60.982 61.300 0.151 0.000 1.154 132 I CB 1.922 39.961 38.000 0.064 0.000 1.315 132 I HN 0.399 nan 8.210 nan 0.000 0.448 133 T N 5.639 120.269 114.554 0.128 0.000 2.729 133 T HA 0.181 4.528 4.350 -0.005 0.000 0.296 133 T C -0.082 174.595 174.700 -0.038 0.000 0.928 133 T CA -0.434 61.705 62.100 0.064 0.000 1.045 133 T CB 0.103 68.982 68.868 0.018 0.000 0.902 133 T HN 0.453 nan 8.240 nan 0.000 0.500 134 E N 3.586 123.780 120.200 -0.009 0.000 2.105 134 E HA 0.287 4.634 4.350 -0.005 0.000 0.285 134 E C -0.211 176.346 176.600 -0.071 0.000 1.055 134 E CA -0.230 56.157 56.400 -0.022 0.000 0.843 134 E CB 0.839 30.570 29.700 0.051 0.000 1.067 134 E HN 0.565 nan 8.360 nan 0.000 0.398 135 I N 2.651 123.128 120.570 -0.155 0.000 2.437 135 I HA 0.249 4.416 4.170 -0.005 0.000 0.298 135 I C 0.328 176.427 176.117 -0.030 0.000 0.984 135 I CA -0.390 60.810 61.300 -0.166 0.000 1.214 135 I CB 1.255 38.924 38.000 -0.552 0.000 1.365 135 I HN 0.405 nan 8.210 nan 0.000 0.469 136 E N 3.024 123.267 120.200 0.072 0.000 2.369 136 E HA 0.561 4.908 4.350 -0.005 0.000 0.270 136 E C -1.480 175.223 176.600 0.170 0.000 0.909 136 E CA -0.947 55.510 56.400 0.095 0.000 0.775 136 E CB 2.881 32.605 29.700 0.039 0.000 1.270 136 E HN 0.541 nan 8.360 nan 0.000 0.445 137 H N 0.471 119.540 119.070 -0.002 0.000 3.046 137 H HA 0.231 4.784 4.556 -0.005 0.000 0.363 137 H C -2.137 173.140 175.328 -0.085 0.000 1.203 137 H CA -1.637 54.346 56.048 -0.110 0.000 1.169 137 H CB 1.740 31.412 29.762 -0.151 0.000 1.851 137 H HN 0.261 nan 8.280 nan 0.000 0.546 138 P HA -0.079 nan 4.420 nan 0.000 0.218 138 P C -0.358 176.942 177.300 0.000 0.000 1.148 138 P CA 1.074 64.076 63.100 -0.164 0.000 0.822 138 P CB 0.293 31.842 31.700 -0.252 0.000 0.784 139 S N -2.442 113.378 115.700 0.199 0.000 2.293 139 S HA 0.335 4.802 4.470 -0.005 0.000 0.154 139 S C -2.148 172.573 174.600 0.202 0.000 1.602 139 S CA -1.228 57.080 58.200 0.180 0.000 1.260 139 S CB 1.335 64.591 63.200 0.093 0.000 1.270 139 S HN -0.059 nan 8.310 nan 0.000 0.416 140 P HA -0.189 nan 4.420 nan 0.000 0.219 140 P C 1.491 178.802 177.300 0.018 0.000 1.146 140 P CA 1.379 64.511 63.100 0.054 0.000 0.808 140 P CB 0.111 31.866 31.700 0.092 0.000 0.779 141 E N 0.386 120.604 120.200 0.031 0.000 2.338 141 E HA -0.079 4.268 4.350 -0.005 0.000 0.197 141 E C 1.377 177.971 176.600 -0.009 0.000 1.007 141 E CA 0.989 57.401 56.400 0.021 0.000 0.849 141 E CB -1.259 28.455 29.700 0.023 0.000 0.774 141 E HN 0.173 nan 8.360 nan 0.000 0.506 142 S N 0.544 116.228 115.700 -0.027 0.000 2.522 142 S HA 0.100 4.567 4.470 -0.005 0.000 0.227 142 S C 0.878 175.416 174.600 -0.102 0.000 0.986 142 S CA 0.040 58.209 58.200 -0.052 0.000 0.929 142 S CB 0.052 63.235 63.200 -0.028 0.000 0.769 142 S HN 0.204 nan 8.310 nan 0.000 0.529 143 I N 3.173 123.673 120.570 -0.117 0.000 2.304 143 I HA 0.212 4.379 4.170 -0.005 0.000 0.291 143 I C 0.297 176.329 176.117 -0.142 0.000 1.018 143 I CA -0.585 60.642 61.300 -0.120 0.000 1.260 143 I CB 0.324 38.290 38.000 -0.057 0.000 1.390 143 I HN 0.136 nan 8.210 nan 0.000 0.475 144 E N 8.529 128.558 120.200 -0.285 0.000 2.366 144 E HA 0.315 4.662 4.350 -0.005 0.000 0.266 144 E C -0.156 176.126 176.600 -0.531 0.000 1.015 144 E CA 0.130 56.211 56.400 -0.532 0.000 0.906 144 E CB 0.808 29.874 29.700 -1.057 0.000 0.979 144 E HN 0.575 nan 8.360 nan 0.000 0.443 145 M N 0.377 119.846 119.600 -0.218 0.000 2.534 145 M HA 0.299 4.776 4.480 -0.005 0.000 0.280 145 M C -1.383 175.000 176.300 0.138 0.000 1.217 145 M CA -0.814 54.484 55.300 -0.004 0.000 0.893 145 M CB 2.177 34.653 32.600 -0.207 0.000 1.730 145 M HN 0.188 nan 8.290 nan 0.000 0.483 146 D N -0.625 119.808 120.400 0.055 0.000 2.520 146 D HA 0.241 4.878 4.640 -0.005 0.000 0.223 146 D C -0.682 175.590 176.300 -0.048 0.000 1.186 146 D CA 0.101 54.153 54.000 0.087 0.000 0.821 146 D CB 0.830 41.678 40.800 0.080 0.000 1.072 146 D HN 0.619 nan 8.370 nan 0.000 0.518 147 T N 0.304 114.601 114.554 -0.428 0.000 2.921 147 T HA 0.588 4.935 4.350 -0.005 0.000 0.297 147 T C -1.270 173.047 174.700 -0.638 0.000 1.013 147 T CA -0.425 61.494 62.100 -0.303 0.000 0.990 147 T CB 1.207 69.962 68.868 -0.188 0.000 1.023 147 T HN -0.071 nan 8.240 nan 0.000 0.447 148 F N 1.105 121.041 119.950 -0.023 0.000 2.613 148 F HA 0.588 5.112 4.527 -0.005 0.000 0.314 148 F C -0.253 175.472 175.800 -0.125 0.000 1.075 148 F CA -1.295 56.667 58.000 -0.063 0.000 0.945 148 F CB 1.363 40.336 39.000 -0.045 0.000 1.310 148 F HN 0.243 nan 8.300 nan 0.000 0.467 149 L N 2.738 123.914 121.223 -0.078 0.000 2.371 149 L HA 0.355 4.692 4.340 -0.005 0.000 0.272 149 L C -0.063 176.685 176.870 -0.203 0.000 1.124 149 L CA -0.558 54.043 54.840 -0.398 0.000 0.816 149 L CB 0.666 42.158 42.059 -0.944 0.000 1.129 149 L HN 0.459 nan 8.230 nan 0.000 0.448 150 K N 4.066 124.407 120.400 -0.098 0.000 2.901 150 K HA 0.364 4.681 4.320 -0.005 0.000 0.199 150 K C -1.175 175.587 176.600 0.270 0.000 1.140 150 K CA -0.254 56.081 56.287 0.079 0.000 1.030 150 K CB 0.166 32.733 32.500 0.112 0.000 1.437 150 K HN 0.163 nan 8.250 nan 0.000 0.552 151 F N 2.273 122.187 119.950 -0.059 0.000 2.420 151 F HA 0.342 4.867 4.527 -0.003 0.000 0.342 151 F C -1.566 174.207 175.800 -0.044 0.000 1.113 151 F CA -3.602 54.342 58.000 -0.095 0.000 1.059 151 F CB 0.880 39.719 39.000 -0.269 0.000 1.128 151 F HN 0.048 nan 8.300 nan 0.000 0.475 152 P HA 0.132 nan 4.420 nan 0.000 0.238 152 P C 0.655 178.112 177.300 0.261 0.000 1.794 152 P CA -0.144 63.072 63.100 0.193 0.000 1.088 152 P CB 0.478 32.285 31.700 0.179 0.000 1.923 153 L N 2.047 123.359 121.223 0.148 0.000 2.353 153 L HA -0.159 4.178 4.340 -0.005 0.000 0.220 153 L C 2.427 179.463 176.870 0.276 0.000 1.133 153 L CA 1.565 56.472 54.840 0.112 0.000 0.798 153 L CB -0.917 41.037 42.059 -0.176 0.000 0.922 153 L HN 0.327 nan 8.230 nan 0.000 0.445 154 E N -2.025 118.306 120.200 0.218 0.000 2.347 154 E HA -0.088 4.259 4.350 -0.005 0.000 0.196 154 E C 1.355 178.065 176.600 0.182 0.000 1.008 154 E CA 0.949 57.464 56.400 0.191 0.000 0.852 154 E CB -0.267 29.508 29.700 0.125 0.000 0.783 154 E HN 0.384 nan 8.360 nan 0.000 0.505 155 S N -0.065 115.757 115.700 0.203 0.000 2.577 155 S HA 0.166 4.633 4.470 -0.005 0.000 0.219 155 S C -0.670 173.885 174.600 -0.076 0.000 0.962 155 S CA -0.360 57.873 58.200 0.054 0.000 0.921 155 S CB -0.114 63.079 63.200 -0.012 0.000 0.789 155 S HN 0.249 nan 8.310 nan 0.000 0.497 156 W N 0.421 121.800 121.300 0.130 0.000 2.975 156 W HA 0.544 5.205 4.660 0.002 0.000 0.342 156 W C -0.512 176.220 176.519 0.356 0.000 1.168 156 W CA -0.636 56.845 57.345 0.226 0.000 1.141 156 W CB 1.024 30.618 29.460 0.223 0.000 1.445 156 W HN -0.324 nan 8.180 nan 0.000 0.560 157 T N 1.635 116.541 114.554 0.586 0.000 2.841 157 T HA 0.260 4.607 4.350 -0.005 0.000 0.285 157 T C -0.755 174.007 174.700 0.102 0.000 0.991 157 T CA -0.954 61.323 62.100 0.296 0.000 0.966 157 T CB 1.401 70.349 68.868 0.132 0.000 0.962 157 T HN 0.237 nan 8.240 nan 0.000 0.438 158 K N 3.272 123.407 120.400 -0.441 0.000 2.339 158 K HA 0.169 4.486 4.320 -0.005 0.000 0.286 158 K C 0.015 176.383 176.600 -0.386 0.000 1.050 158 K CA -0.485 55.221 56.287 -0.967 0.000 0.956 158 K CB 0.484 32.168 32.500 -1.360 0.000 0.990 158 K HN 0.429 nan 8.250 nan 0.000 0.475 159 Q N 3.312 122.956 119.800 -0.260 0.000 2.256 159 Q HA 0.323 4.660 4.340 -0.005 0.000 0.232 159 Q C -2.127 173.813 176.000 -0.100 0.000 0.965 159 Q CA -2.004 53.741 55.803 -0.097 0.000 0.908 159 Q CB 0.528 29.268 28.738 0.004 0.000 1.209 159 Q HN 0.576 nan 8.270 nan 0.000 0.489 160 P HA 0.063 nan 4.420 nan 0.000 0.272 160 P C 0.438 177.734 177.300 -0.007 0.000 1.230 160 P CA -0.135 62.947 63.100 -0.030 0.000 0.788 160 P CB 0.705 32.401 31.700 -0.006 0.000 0.949 161 K N 1.155 121.554 120.400 -0.001 0.000 2.113 161 K HA -0.178 4.139 4.320 -0.005 0.000 0.208 161 K C 1.794 178.422 176.600 0.048 0.000 1.047 161 K CA 2.046 58.349 56.287 0.027 0.000 0.928 161 K CB -0.357 32.157 32.500 0.025 0.000 0.716 161 K HN 0.549 nan 8.250 nan 0.000 0.446 162 S N 0.510 116.234 115.700 0.040 0.000 2.399 162 S HA -0.126 4.341 4.470 -0.005 0.000 0.231 162 S C 1.596 176.238 174.600 0.070 0.000 1.022 162 S CA 0.914 59.144 58.200 0.050 0.000 0.983 162 S CB -0.167 63.056 63.200 0.038 0.000 0.803 162 S HN 0.302 nan 8.310 nan 0.000 0.480 163 E N 1.057 121.299 120.200 0.071 0.000 2.107 163 E HA 0.035 4.382 4.350 -0.005 0.000 0.191 163 E C 2.020 178.701 176.600 0.134 0.000 0.982 163 E CA 0.639 57.101 56.400 0.103 0.000 0.809 163 E CB -0.487 29.273 29.700 0.100 0.000 0.756 163 E HN 0.509 nan 8.360 nan 0.000 0.459 164 L N 1.389 122.678 121.223 0.110 0.000 2.056 164 L HA -0.184 4.153 4.340 -0.005 0.000 0.207 164 L C 2.453 179.430 176.870 0.179 0.000 1.078 164 L CA 1.765 56.688 54.840 0.138 0.000 0.749 164 L CB -0.593 41.536 42.059 0.117 0.000 0.901 164 L HN -0.021 nan 8.230 nan 0.000 0.433 165 Q N 0.089 119.969 119.800 0.134 0.000 2.112 165 Q HA -0.260 4.077 4.340 -0.005 0.000 0.206 165 Q C 2.188 178.257 176.000 0.114 0.000 0.987 165 Q CA 2.119 57.993 55.803 0.117 0.000 0.858 165 Q CB -0.161 28.627 28.738 0.084 0.000 0.905 165 Q HN 0.502 nan 8.270 nan 0.000 0.420 166 K N -0.961 119.509 120.400 0.117 0.000 2.063 166 K HA -0.172 4.145 4.320 -0.005 0.000 0.208 166 K C 2.010 178.671 176.600 0.101 0.000 1.048 166 K CA 1.383 57.729 56.287 0.097 0.000 0.928 166 K CB -0.412 32.148 32.500 0.100 0.000 0.713 166 K HN 0.231 nan 8.250 nan 0.000 0.442 167 F N 1.585 121.542 119.950 0.012 0.000 2.102 167 F HA -0.214 4.309 4.527 -0.006 0.000 0.298 167 F C 2.038 177.835 175.800 -0.004 0.000 1.105 167 F CA 1.505 59.495 58.000 -0.016 0.000 1.239 167 F CB -0.094 38.869 39.000 -0.061 0.000 0.991 167 F HN -0.154 nan 8.300 nan 0.000 0.474 168 V N -1.603 118.445 119.914 0.223 0.000 3.541 168 V HA 0.396 4.513 4.120 -0.005 0.000 0.267 168 V C 1.462 177.567 176.094 0.019 0.000 1.213 168 V CA 0.554 62.922 62.300 0.113 0.000 1.149 168 V CB -0.803 31.107 31.823 0.144 0.000 0.822 168 V HN 0.707 nan 8.190 nan 0.000 0.462 169 G N 2.419 111.229 108.800 0.018 0.000 2.565 169 G HA2 -0.433 3.524 3.960 -0.005 0.000 0.295 169 G HA3 -0.433 3.524 3.960 -0.005 0.000 0.295 169 G C 0.613 175.523 174.900 0.017 0.000 1.165 169 G CA 0.690 45.791 45.100 0.000 0.000 0.977 169 G HN 0.827 nan 8.290 nan 0.000 0.546 170 D N 1.266 121.669 120.400 0.005 0.000 2.363 170 D HA 0.095 4.732 4.640 -0.005 0.000 0.226 170 D C 1.141 177.454 176.300 0.021 0.000 1.020 170 D CA 1.314 55.322 54.000 0.012 0.000 0.892 170 D CB -0.839 39.963 40.800 0.004 0.000 0.900 170 D HN 0.504 nan 8.370 nan 0.000 0.531 171 T N 0.969 115.536 114.554 0.022 0.000 2.928 171 T HA 0.192 4.539 4.350 -0.005 0.000 0.305 171 T C 0.382 175.123 174.700 0.069 0.000 1.035 171 T CA -0.457 61.664 62.100 0.036 0.000 1.145 171 T CB 1.876 70.755 68.868 0.019 0.000 0.963 171 T HN -0.106 nan 8.240 nan 0.000 0.545 172 V N 5.051 125.011 119.914 0.077 0.000 2.488 172 V HA 0.243 4.360 4.120 -0.005 0.000 0.277 172 V C 0.281 176.452 176.094 0.128 0.000 1.046 172 V CA -0.377 61.976 62.300 0.087 0.000 0.986 172 V CB 0.516 32.383 31.823 0.074 0.000 0.989 172 V HN 0.667 nan 8.190 nan 0.000 0.475 173 L N 5.496 126.796 121.223 0.129 0.000 2.337 173 L HA 0.488 4.825 4.340 -0.005 0.000 0.269 173 L C 0.344 177.293 176.870 0.131 0.000 1.018 173 L CA -0.161 54.788 54.840 0.181 0.000 0.876 173 L CB 0.872 43.036 42.059 0.176 0.000 1.236 173 L HN 0.630 nan 8.230 nan 0.000 0.436 174 E N 1.779 122.051 120.200 0.120 0.000 2.349 174 E HA 0.198 4.545 4.350 -0.005 0.000 0.265 174 E C -0.923 175.649 176.600 -0.047 0.000 1.064 174 E CA -0.631 55.782 56.400 0.021 0.000 0.886 174 E CB 1.554 31.249 29.700 -0.009 0.000 1.036 174 E HN 0.394 nan 8.360 nan 0.000 0.413 175 D N 1.647 122.003 120.400 -0.072 0.000 2.253 175 D HA 0.073 4.710 4.640 -0.005 0.000 0.249 175 D C -0.518 175.681 176.300 -0.169 0.000 1.049 175 D CA -0.160 53.773 54.000 -0.111 0.000 0.929 175 D CB 0.799 41.557 40.800 -0.069 0.000 1.176 175 D HN 0.333 nan 8.370 nan 0.000 0.437 176 D N 0.831 121.108 120.400 -0.205 0.000 2.697 176 D HA -0.196 4.441 4.640 -0.005 0.000 0.235 176 D C 0.044 176.172 176.300 -0.286 0.000 1.167 176 D CA 0.582 54.453 54.000 -0.215 0.000 0.656 176 D CB -1.128 39.592 40.800 -0.133 0.000 1.025 176 D HN 0.397 nan 8.370 nan 0.000 0.419 177 I N 0.290 120.569 120.570 -0.484 0.000 2.648 177 I HA -0.044 4.123 4.170 -0.005 0.000 0.284 177 I C 1.220 177.011 176.117 -0.543 0.000 1.153 177 I CA 0.635 61.581 61.300 -0.589 0.000 1.426 177 I CB 0.508 37.920 38.000 -0.980 0.000 1.381 177 I HN -0.217 nan 8.210 nan 0.000 0.571 178 K N 6.343 126.571 120.400 -0.286 0.000 2.221 178 K HA 0.552 4.869 4.320 -0.005 0.000 0.258 178 K C -0.937 175.650 176.600 -0.022 0.000 0.944 178 K CA -0.697 55.514 56.287 -0.127 0.000 0.823 178 K CB 1.703 34.156 32.500 -0.078 0.000 1.113 178 K HN 0.499 nan 8.250 nan 0.000 0.431 179 E N 1.533 121.805 120.200 0.119 0.000 2.302 179 E HA 0.272 4.619 4.350 -0.005 0.000 0.263 179 E C -0.039 176.693 176.600 0.221 0.000 0.897 179 E CA -0.514 55.996 56.400 0.184 0.000 0.809 179 E CB 1.765 31.625 29.700 0.267 0.000 1.270 179 E HN 0.836 nan 8.360 nan 0.000 0.410 180 G N 3.878 112.756 108.800 0.130 0.000 2.583 180 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.292 180 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.292 180 G C 0.405 175.308 174.900 0.004 0.000 1.203 180 G CA 0.396 45.552 45.100 0.094 0.000 0.987 180 G HN 0.613 nan 8.290 nan 0.000 0.554 181 D N 0.548 120.879 120.400 -0.115 0.000 2.355 181 D HA 0.240 4.877 4.640 -0.005 0.000 0.218 181 D C 0.841 176.911 176.300 -0.383 0.000 1.004 181 D CA 0.397 54.188 54.000 -0.348 0.000 0.880 181 D CB -0.041 40.410 40.800 -0.583 0.000 0.911 181 D HN 0.177 nan 8.370 nan 0.000 0.528 182 F N 0.396 120.371 119.950 0.042 0.000 2.379 182 F HA 0.326 4.850 4.527 -0.005 0.000 0.332 182 F C 0.997 176.813 175.800 0.027 0.000 1.096 182 F CA -0.220 57.818 58.000 0.063 0.000 1.105 182 F CB 1.360 40.412 39.000 0.087 0.000 1.189 182 F HN -0.454 nan 8.300 nan 0.000 0.515 183 T N 2.775 117.445 114.554 0.193 0.000 2.848 183 T HA 0.551 4.898 4.350 -0.005 0.000 0.285 183 T C -1.366 173.371 174.700 0.062 0.000 0.995 183 T CA -0.607 61.505 62.100 0.021 0.000 0.970 183 T CB 0.903 69.742 68.868 -0.048 0.000 0.976 183 T HN 0.462 nan 8.240 nan 0.000 0.441 184 Y N 0.780 120.980 120.300 -0.166 0.000 2.615 184 Y HA 0.818 5.365 4.550 -0.005 0.000 0.341 184 Y C -0.969 174.717 175.900 -0.356 0.000 1.089 184 Y CA -1.436 56.505 58.100 -0.264 0.000 1.049 184 Y CB 1.378 39.637 38.460 -0.336 0.000 1.296 184 Y HN 0.509 nan 8.280 nan 0.000 0.470 185 N N -0.324 118.262 118.700 -0.189 0.000 2.277 185 N HA 0.431 5.168 4.740 -0.005 0.000 0.286 185 N C -2.164 173.184 175.510 -0.271 0.000 1.140 185 N CA -0.815 52.053 53.050 -0.303 0.000 0.799 185 N CB 1.726 40.129 38.487 -0.139 0.000 1.596 185 N HN 0.512 nan 8.380 nan 0.000 0.473 186 Y N 0.305 120.557 120.300 -0.081 0.000 2.308 186 Y HA 0.510 5.057 4.550 -0.005 0.000 0.329 186 Y C 0.912 176.807 175.900 -0.008 0.000 1.111 186 Y CA -0.613 57.419 58.100 -0.114 0.000 1.179 186 Y CB 1.242 39.505 38.460 -0.329 0.000 1.201 186 Y HN 0.421 nan 8.280 nan 0.000 0.483 187 T N 1.001 115.687 114.554 0.220 0.000 2.896 187 T HA 0.715 5.062 4.350 -0.005 0.000 0.297 187 T C -1.709 173.103 174.700 0.186 0.000 1.108 187 T CA -0.872 61.315 62.100 0.144 0.000 1.004 187 T CB 1.783 70.735 68.868 0.141 0.000 1.159 187 T HN 0.478 nan 8.240 nan 0.000 0.499 188 L N 1.564 122.821 121.223 0.055 0.000 2.385 188 L HA 0.883 5.220 4.340 -0.005 0.000 0.273 188 L C -2.124 174.798 176.870 0.086 0.000 0.990 188 L CA -0.467 54.439 54.840 0.109 0.000 0.821 188 L CB 1.577 43.650 42.059 0.024 0.000 1.279 188 L HN 0.871 nan 8.230 nan 0.000 0.412 189 W N 2.767 124.135 121.300 0.114 0.000 2.844 189 W HA 0.795 5.451 4.660 -0.007 0.000 0.340 189 W C -0.325 176.418 176.519 0.373 0.000 1.093 189 W CA -0.382 57.088 57.345 0.207 0.000 1.212 189 W CB 2.234 31.771 29.460 0.128 0.000 1.422 189 W HN 0.679 nan 8.180 nan 0.000 0.515 190 T N -1.418 113.506 114.554 0.616 0.000 2.907 190 T HA 0.649 4.996 4.350 -0.005 0.000 0.290 190 T C -0.301 174.559 174.700 0.267 0.000 1.066 190 T CA -1.297 61.057 62.100 0.424 0.000 1.012 190 T CB 1.527 70.482 68.868 0.145 0.000 1.184 190 T HN 0.370 nan 8.240 nan 0.000 0.522 191 R N 1.046 121.397 120.500 -0.249 0.000 2.543 191 R HA 0.334 4.671 4.340 -0.005 0.000 0.277 191 R C 0.533 176.673 176.300 -0.266 0.000 1.074 191 R CA -0.420 55.309 56.100 -0.619 0.000 1.076 191 R CB 0.653 30.506 30.300 -0.745 0.000 0.993 191 R HN 0.552 nan 8.270 nan 0.000 0.459 192 K N 0.000 120.251 120.400 -0.248 0.000 2.780 192 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 192 K CA 0.000 56.220 56.287 -0.111 0.000 0.838 192 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543