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 1xby_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPMLQVALDN QTMDSAYETT RLIAEEVDII EVGTILCVGE GVRAVRDLKA DATA SEQUENCE LYPHKIVLAD AKIADAGKIL SRMCFEANAD WVTVICCADI NTAKGALDVA DATA SEQUENCE KEFNGDVQID LTGYWTWEQA QQWRDAGIGQ VVYHRSRDAQ AAGVAWGEAD DATA SEQUENCE ITAIKRLSDM GFKVTVAGGL ALEDLPLFKG IPIHVFIAGR SIRDAASPVE DATA SEQUENCE AARQFKRSIA ELW 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.803 176.870 -0.111 0.000 1.165 3 L CA 0.000 54.847 54.840 0.011 0.000 0.813 3 L CB 0.000 42.088 42.059 0.049 0.000 0.961 4 P HA 0.165 nan 4.420 nan 0.000 0.264 4 P C -0.594 176.589 177.300 -0.195 0.000 1.183 4 P CA 0.389 63.272 63.100 -0.363 0.000 0.763 4 P CB 0.431 31.772 31.700 -0.599 0.000 0.807 5 M N 2.012 121.478 119.600 -0.223 0.000 2.283 5 M HA 0.315 4.796 4.480 0.000 0.000 0.314 5 M C -0.046 176.185 176.300 -0.116 0.000 1.153 5 M CA -0.742 54.464 55.300 -0.156 0.000 1.084 5 M CB 0.590 33.073 32.600 -0.195 0.000 1.468 5 M HN 0.159 nan 8.290 nan 0.000 0.474 6 L N 1.987 123.153 121.223 -0.095 0.000 2.305 6 L HA 0.366 4.706 4.340 0.000 0.000 0.284 6 L C -0.765 176.020 176.870 -0.141 0.000 1.013 6 L CA 0.057 54.835 54.840 -0.103 0.000 0.819 6 L CB 1.415 43.420 42.059 -0.089 0.000 1.227 6 L HN 0.658 nan 8.230 nan 0.000 0.417 7 Q N 3.892 123.600 119.800 -0.153 0.000 2.322 7 Q HA 0.533 4.873 4.340 0.000 0.000 0.265 7 Q C -1.687 174.209 176.000 -0.172 0.000 0.985 7 Q CA -0.623 55.090 55.803 -0.150 0.000 0.849 7 Q CB 2.164 30.838 28.738 -0.107 0.000 1.274 7 Q HN 0.610 nan 8.270 nan 0.000 0.449 8 V N 3.440 123.255 119.914 -0.165 0.000 2.439 8 V HA 0.745 4.866 4.120 0.000 0.000 0.282 8 V C -0.713 175.310 176.094 -0.118 0.000 1.039 8 V CA -0.241 61.966 62.300 -0.155 0.000 0.913 8 V CB 1.168 32.902 31.823 -0.150 0.000 0.983 8 V HN 0.896 nan 8.190 nan 0.000 0.460 9 A N 7.357 130.119 122.820 -0.097 0.000 2.260 9 A HA 0.668 4.988 4.320 0.000 0.000 0.308 9 A C -0.362 177.189 177.584 -0.055 0.000 1.254 9 A CA -0.536 51.462 52.037 -0.065 0.000 0.874 9 A CB 0.322 19.296 19.000 -0.043 0.000 1.153 9 A HN 0.898 nan 8.150 nan 0.000 0.527 10 L N 3.382 124.573 121.223 -0.053 0.000 2.397 10 L HA 0.227 4.567 4.340 0.000 0.000 0.263 10 L C -0.528 176.316 176.870 -0.044 0.000 1.136 10 L CA -0.312 54.498 54.840 -0.049 0.000 1.019 10 L CB 0.229 42.258 42.059 -0.050 0.000 1.352 10 L HN 0.585 nan 8.230 nan 0.000 0.420 11 D N 2.529 122.909 120.400 -0.033 0.000 2.741 11 D HA 0.201 4.841 4.640 0.000 0.000 0.233 11 D C -0.188 176.093 176.300 -0.032 0.000 1.160 11 D CA 0.180 54.163 54.000 -0.028 0.000 1.003 11 D CB 0.391 41.184 40.800 -0.012 0.000 1.064 11 D HN 0.448 nan 8.370 nan 0.000 0.503 12 N N 0.508 119.181 118.700 -0.046 0.000 2.292 12 N HA 0.154 4.894 4.740 0.000 0.000 0.303 12 N C 0.924 176.399 175.510 -0.060 0.000 1.140 12 N CA -0.496 52.521 53.050 -0.054 0.000 0.788 12 N CB 2.212 40.654 38.487 -0.074 0.000 1.361 12 N HN 0.101 nan 8.380 nan 0.000 0.489 13 Q N -0.259 119.509 119.800 -0.055 0.000 2.331 13 Q HA 0.012 4.352 4.340 0.000 0.000 0.203 13 Q C 0.236 176.196 176.000 -0.066 0.000 0.944 13 Q CA 0.839 56.610 55.803 -0.053 0.000 0.892 13 Q CB 0.316 29.030 28.738 -0.039 0.000 0.983 13 Q HN 0.701 nan 8.270 nan 0.000 0.482 14 T N -3.966 110.535 114.554 -0.088 0.000 2.903 14 T HA 0.324 4.674 4.350 0.000 0.000 0.299 14 T C 0.765 175.350 174.700 -0.190 0.000 1.093 14 T CA -0.833 61.202 62.100 -0.109 0.000 1.002 14 T CB 1.314 70.133 68.868 -0.082 0.000 1.127 14 T HN -0.246 nan 8.240 nan 0.000 0.488 15 M N 1.925 121.375 119.600 -0.250 0.000 2.108 15 M HA -0.063 4.417 4.480 0.000 0.000 0.261 15 M C 2.039 177.905 176.300 -0.725 0.000 1.066 15 M CA 1.831 56.805 55.300 -0.542 0.000 1.107 15 M CB -1.441 30.867 32.600 -0.487 0.000 1.356 15 M HN 0.921 nan 8.290 nan 0.000 0.406 16 D N -1.044 119.166 120.400 -0.315 0.000 2.144 16 D HA -0.131 4.509 4.640 0.000 0.000 0.199 16 D C 1.987 178.233 176.300 -0.090 0.000 0.984 16 D CA 1.676 55.605 54.000 -0.118 0.000 0.834 16 D CB -0.588 40.217 40.800 0.008 0.000 0.955 16 D HN 0.329 nan 8.370 nan 0.000 0.465 17 S N 0.586 116.219 115.700 -0.111 0.000 2.368 17 S HA -0.103 4.368 4.470 0.000 0.000 0.225 17 S C 2.233 176.786 174.600 -0.079 0.000 1.030 17 S CA 1.676 59.834 58.200 -0.070 0.000 0.999 17 S CB -0.478 62.685 63.200 -0.063 0.000 0.844 17 S HN 0.437 nan 8.310 nan 0.000 0.459 18 A N 0.291 123.009 122.820 -0.171 0.000 1.902 18 A HA -0.036 4.285 4.320 0.000 0.000 0.217 18 A C 1.949 179.539 177.584 0.011 0.000 1.181 18 A CA 1.661 53.620 52.037 -0.129 0.000 0.623 18 A CB -1.071 17.799 19.000 -0.217 0.000 0.818 18 A HN 0.691 nan 8.150 nan 0.000 0.443 19 Y N 0.414 120.734 120.300 0.032 0.000 2.352 19 Y HA -0.097 4.453 4.550 0.000 0.000 0.292 19 Y C 2.232 178.155 175.900 0.037 0.000 1.136 19 Y CA 0.736 58.868 58.100 0.053 0.000 1.227 19 Y CB -0.923 37.568 38.460 0.051 0.000 0.991 19 Y HN 0.490 nan 8.280 nan 0.000 0.545 20 E N -0.701 119.590 120.200 0.152 0.000 2.118 20 E HA -0.178 4.172 4.350 0.000 0.000 0.195 20 E C 1.915 178.555 176.600 0.067 0.000 0.992 20 E CA 1.867 58.319 56.400 0.087 0.000 0.804 20 E CB -0.177 29.552 29.700 0.048 0.000 0.741 20 E HN 0.381 nan 8.360 nan 0.000 0.458 21 T N -0.047 114.541 114.554 0.056 0.000 2.814 21 T HA -0.114 4.236 4.350 0.000 0.000 0.254 21 T C 2.226 176.940 174.700 0.024 0.000 1.037 21 T CA 1.681 63.796 62.100 0.026 0.000 1.143 21 T CB -0.400 68.467 68.868 -0.000 0.000 0.866 21 T HN 0.395 nan 8.240 nan 0.000 0.431 22 T N 2.398 116.987 114.554 0.058 0.000 2.803 22 T HA -0.191 4.160 4.350 0.000 0.000 0.269 22 T C 1.966 176.688 174.700 0.037 0.000 1.052 22 T CA 1.251 63.352 62.100 0.002 0.000 1.136 22 T CB -0.499 68.408 68.868 0.065 0.000 0.864 22 T HN 0.562 nan 8.240 nan 0.000 0.467 23 R N 1.153 121.719 120.500 0.109 0.000 2.237 23 R HA 0.122 4.462 4.340 0.000 0.000 0.219 23 R C 2.160 178.491 176.300 0.051 0.000 1.080 23 R CA 1.019 57.176 56.100 0.095 0.000 0.995 23 R CB -0.710 29.643 30.300 0.088 0.000 0.875 23 R HN 0.410 nan 8.270 nan 0.000 0.462 24 L N 0.581 121.822 121.223 0.030 0.000 2.168 24 L HA 0.101 4.441 4.340 0.000 0.000 0.203 24 L C 1.634 178.499 176.870 -0.008 0.000 1.078 24 L CA 0.544 55.392 54.840 0.013 0.000 0.780 24 L CB -0.040 42.027 42.059 0.013 0.000 0.939 24 L HN 0.270 nan 8.230 nan 0.000 0.451 25 I N -4.266 116.280 120.570 -0.040 0.000 4.147 25 I HA 0.399 4.569 4.170 0.000 0.000 0.329 25 I C 1.879 177.918 176.117 -0.130 0.000 1.424 25 I CA -0.146 61.114 61.300 -0.066 0.000 1.127 25 I CB -0.482 37.483 38.000 -0.058 0.000 1.128 25 I HN -0.099 nan 8.210 nan 0.000 0.417 26 A N 1.073 123.772 122.820 -0.200 0.000 1.948 26 A HA -0.123 4.198 4.320 0.000 0.000 0.220 26 A C 1.964 179.416 177.584 -0.219 0.000 1.177 26 A CA 1.870 53.677 52.037 -0.384 0.000 0.636 26 A CB -0.445 18.102 19.000 -0.756 0.000 0.815 26 A HN 0.460 nan 8.150 nan 0.000 0.449 27 E N -0.196 119.954 120.200 -0.083 0.000 2.479 27 E HA 0.014 4.364 4.350 0.000 0.000 0.193 27 E C 0.756 177.340 176.600 -0.025 0.000 1.049 27 E CA 0.193 56.588 56.400 -0.010 0.000 0.870 27 E CB 0.105 29.835 29.700 0.049 0.000 0.944 27 E HN 0.613 nan 8.360 nan 0.000 0.492 28 E N 0.335 120.504 120.200 -0.052 0.000 2.474 28 E HA 0.064 4.414 4.350 0.000 0.000 0.195 28 E C 0.920 177.487 176.600 -0.054 0.000 1.039 28 E CA -0.018 56.361 56.400 -0.036 0.000 0.881 28 E CB 0.829 30.515 29.700 -0.024 0.000 0.970 28 E HN 0.096 nan 8.360 nan 0.000 0.486 29 V N -2.746 117.112 119.914 -0.094 0.000 3.160 29 V HA 0.436 4.556 4.120 0.000 0.000 0.310 29 V C 0.236 176.250 176.094 -0.132 0.000 1.181 29 V CA -0.827 61.404 62.300 -0.116 0.000 1.047 29 V CB 2.352 34.084 31.823 -0.152 0.000 1.068 29 V HN -0.292 nan 8.190 nan 0.000 0.441 30 D N 0.537 120.854 120.400 -0.138 0.000 2.323 30 D HA 0.314 4.954 4.640 0.000 0.000 0.218 30 D C 0.318 176.493 176.300 -0.210 0.000 0.973 30 D CA 1.344 55.253 54.000 -0.151 0.000 0.890 30 D CB 0.846 41.569 40.800 -0.129 0.000 1.011 30 D HN 0.552 nan 8.370 nan 0.000 0.499 31 I N 1.250 121.691 120.570 -0.216 0.000 2.498 31 I HA 0.285 4.455 4.170 0.000 0.000 0.290 31 I C -0.521 175.464 176.117 -0.220 0.000 1.032 31 I CA -0.605 60.540 61.300 -0.258 0.000 1.073 31 I CB 2.953 40.803 38.000 -0.249 0.000 1.251 31 I HN -0.309 nan 8.210 nan 0.000 0.426 32 I N 5.252 125.687 120.570 -0.226 0.000 2.312 32 I HA 0.265 4.435 4.170 0.000 0.000 0.290 32 I C 0.079 176.114 176.117 -0.137 0.000 1.008 32 I CA -0.369 60.822 61.300 -0.181 0.000 1.226 32 I CB 1.281 39.171 38.000 -0.184 0.000 1.371 32 I HN 0.640 nan 8.210 nan 0.000 0.468 33 E N 6.800 126.935 120.200 -0.107 0.000 2.174 33 E HA 0.301 4.651 4.350 0.000 0.000 0.282 33 E C -1.135 175.428 176.600 -0.062 0.000 0.992 33 E CA -0.691 55.664 56.400 -0.075 0.000 0.803 33 E CB 1.553 31.218 29.700 -0.058 0.000 1.090 33 E HN 0.370 nan 8.360 nan 0.000 0.396 34 V N 5.209 125.089 119.914 -0.057 0.000 2.381 34 V HA 0.207 4.327 4.120 0.000 0.000 0.257 34 V C 1.041 177.105 176.094 -0.049 0.000 1.057 34 V CA 0.098 62.367 62.300 -0.052 0.000 1.013 34 V CB 0.252 32.042 31.823 -0.056 0.000 1.069 34 V HN 0.763 nan 8.190 nan 0.000 0.484 35 G N 3.702 112.476 108.800 -0.044 0.000 2.636 35 G HA2 0.220 4.180 3.960 0.000 0.000 0.246 35 G HA3 0.220 4.180 3.960 0.000 0.000 0.246 35 G C 1.064 175.942 174.900 -0.037 0.000 1.216 35 G CA 0.162 45.242 45.100 -0.033 0.000 0.854 35 G HN 0.641 nan 8.290 nan 0.000 0.572 36 T N 1.246 115.781 114.554 -0.031 0.000 2.759 36 T HA -0.156 4.194 4.350 0.000 0.000 0.269 36 T C 2.407 177.083 174.700 -0.040 0.000 1.042 36 T CA 1.212 63.289 62.100 -0.039 0.000 1.140 36 T CB -0.173 68.673 68.868 -0.038 0.000 0.864 36 T HN 0.384 nan 8.240 nan 0.000 0.455 37 I N 0.327 120.876 120.570 -0.035 0.000 2.286 37 I HA -0.119 4.051 4.170 0.000 0.000 0.248 37 I C 2.216 178.307 176.117 -0.043 0.000 1.115 37 I CA 0.804 62.083 61.300 -0.036 0.000 1.392 37 I CB -0.219 37.764 38.000 -0.030 0.000 1.065 37 I HN 0.170 nan 8.210 nan 0.000 0.418 38 L N -0.031 121.163 121.223 -0.049 0.000 2.131 38 L HA -0.122 4.218 4.340 0.000 0.000 0.206 38 L C 2.438 179.274 176.870 -0.057 0.000 1.087 38 L CA 1.636 56.440 54.840 -0.059 0.000 0.767 38 L CB -0.552 41.467 42.059 -0.067 0.000 0.917 38 L HN 0.254 nan 8.230 nan 0.000 0.441 39 C N -1.665 117.603 119.300 -0.054 0.000 2.429 39 C HA -0.122 4.338 4.460 0.000 0.000 0.277 39 C C 2.714 177.675 174.990 -0.048 0.000 1.262 39 C CA 1.009 59.994 59.018 -0.054 0.000 1.733 39 C CB -0.779 26.926 27.740 -0.058 0.000 2.010 39 C HN 0.440 nan 8.230 nan 0.000 0.483 40 V N 0.837 120.724 119.914 -0.044 0.000 2.591 40 V HA 0.010 4.130 4.120 0.000 0.000 0.249 40 V C 2.561 178.632 176.094 -0.037 0.000 1.053 40 V CA 2.149 64.426 62.300 -0.039 0.000 1.068 40 V CB -1.221 30.581 31.823 -0.036 0.000 0.689 40 V HN 0.645 nan 8.190 nan 0.000 0.462 41 G N -0.659 108.117 108.800 -0.041 0.000 2.394 41 G HA2 -0.138 3.822 3.960 0.000 0.000 0.214 41 G HA3 -0.138 3.822 3.960 0.000 0.000 0.214 41 G C 1.436 176.311 174.900 -0.042 0.000 1.176 41 G CA 0.624 45.699 45.100 -0.042 0.000 0.786 41 G HN 0.488 nan 8.290 nan 0.000 0.533 42 E N -0.278 119.893 120.200 -0.047 0.000 2.485 42 E HA 0.261 4.612 4.350 0.000 0.000 0.213 42 E C 1.436 178.013 176.600 -0.038 0.000 0.923 42 E CA 0.558 56.931 56.400 -0.045 0.000 1.054 42 E CB 1.125 30.790 29.700 -0.058 0.000 1.077 42 E HN 0.419 nan 8.360 nan 0.000 0.509 43 G N 1.082 109.857 108.800 -0.040 0.000 2.693 43 G HA2 -0.320 3.640 3.960 0.000 0.000 0.226 43 G HA3 -0.320 3.640 3.960 0.000 0.000 0.226 43 G C 0.712 175.586 174.900 -0.043 0.000 1.354 43 G CA -0.114 44.962 45.100 -0.040 0.000 0.873 43 G HN 0.141 nan 8.290 nan 0.000 0.562 44 V N 1.715 121.602 119.914 -0.044 0.000 3.078 44 V HA -0.089 4.031 4.120 0.000 0.000 0.265 44 V C 2.955 179.026 176.094 -0.039 0.000 1.122 44 V CA 2.917 65.186 62.300 -0.052 0.000 1.141 44 V CB -0.768 31.020 31.823 -0.058 0.000 0.735 44 V HN 0.868 nan 8.190 nan 0.000 0.498 45 R N 0.876 121.360 120.500 -0.026 0.000 2.139 45 R HA -0.123 4.218 4.340 0.000 0.000 0.243 45 R C 2.102 178.398 176.300 -0.007 0.000 1.145 45 R CA 1.859 57.952 56.100 -0.013 0.000 0.976 45 R CB -0.963 29.334 30.300 -0.007 0.000 0.866 45 R HN 0.414 nan 8.270 nan 0.000 0.449 46 A N 1.263 124.071 122.820 -0.021 0.000 1.933 46 A HA -0.068 4.252 4.320 0.000 0.000 0.218 46 A C 2.386 179.969 177.584 -0.002 0.000 1.175 46 A CA 1.640 53.666 52.037 -0.017 0.000 0.628 46 A CB -0.489 18.484 19.000 -0.044 0.000 0.814 46 A HN 0.198 nan 8.150 nan 0.000 0.444 47 V N -0.068 119.830 119.914 -0.026 0.000 2.307 47 V HA -0.229 3.891 4.120 0.000 0.000 0.245 47 V C 2.643 178.729 176.094 -0.014 0.000 1.045 47 V CA 2.223 64.502 62.300 -0.035 0.000 1.024 47 V CB -0.798 30.979 31.823 -0.077 0.000 0.651 47 V HN 0.684 nan 8.190 nan 0.000 0.449 48 R N 0.038 120.531 120.500 -0.012 0.000 2.081 48 R HA -0.183 4.157 4.340 0.000 0.000 0.235 48 R C 2.000 178.306 176.300 0.010 0.000 1.131 48 R CA 2.058 58.157 56.100 -0.002 0.000 0.960 48 R CB -0.308 29.990 30.300 -0.002 0.000 0.856 48 R HN 0.496 nan 8.270 nan 0.000 0.436 49 D N 0.512 120.931 120.400 0.031 0.000 2.097 49 D HA -0.134 4.506 4.640 0.000 0.000 0.197 49 D C 1.978 178.311 176.300 0.055 0.000 0.984 49 D CA 1.077 55.109 54.000 0.054 0.000 0.826 49 D CB -0.154 40.722 40.800 0.126 0.000 0.973 49 D HN 0.238 nan 8.370 nan 0.000 0.460 50 L N 0.207 121.493 121.223 0.105 0.000 2.093 50 L HA -0.142 4.198 4.340 0.000 0.000 0.208 50 L C 2.250 179.178 176.870 0.095 0.000 1.085 50 L CA 0.889 55.827 54.840 0.162 0.000 0.755 50 L CB -0.143 42.030 42.059 0.190 0.000 0.904 50 L HN -0.062 nan 8.230 nan 0.000 0.435 51 K N 0.416 120.840 120.400 0.040 0.000 2.148 51 K HA -0.105 4.215 4.320 0.000 0.000 0.204 51 K C 1.978 178.572 176.600 -0.010 0.000 1.050 51 K CA 1.369 57.667 56.287 0.018 0.000 0.942 51 K CB -0.227 32.275 32.500 0.003 0.000 0.724 51 K HN 0.243 nan 8.250 nan 0.000 0.446 52 A N 0.325 123.123 122.820 -0.036 0.000 1.930 52 A HA -0.072 4.248 4.320 0.000 0.000 0.217 52 A C 2.121 179.618 177.584 -0.145 0.000 1.175 52 A CA 1.357 53.355 52.037 -0.065 0.000 0.627 52 A CB -0.562 18.403 19.000 -0.058 0.000 0.815 52 A HN 0.300 nan 8.150 nan 0.000 0.443 53 L N -2.464 118.596 121.223 -0.272 0.000 2.093 53 L HA -0.095 4.245 4.340 0.000 0.000 0.208 53 L C 0.375 176.852 176.870 -0.654 0.000 1.085 53 L CA 0.841 55.315 54.840 -0.609 0.000 0.755 53 L CB -0.135 41.309 42.059 -1.026 0.000 0.904 53 L HN 0.513 nan 8.230 nan 0.000 0.435 54 Y N -1.599 118.716 120.300 0.025 0.000 2.473 54 Y HA 0.251 4.801 4.550 0.000 0.000 0.345 54 Y C -1.720 174.168 175.900 -0.020 0.000 0.932 54 Y CA -2.439 55.666 58.100 0.008 0.000 1.124 54 Y CB -0.215 38.164 38.460 -0.134 0.000 1.162 54 Y HN -0.040 nan 8.280 nan 0.000 0.629 55 P HA -0.175 nan 4.420 nan 0.000 0.223 55 P C 0.999 178.377 177.300 0.129 0.000 1.151 55 P CA 1.617 64.788 63.100 0.118 0.000 0.787 55 P CB 0.173 31.927 31.700 0.090 0.000 0.788 56 H N -1.514 117.566 119.070 0.017 0.000 2.551 56 H HA 0.239 4.795 4.556 0.000 0.000 0.266 56 H C 0.327 175.643 175.328 -0.019 0.000 0.977 56 H CA 0.160 56.209 56.048 0.002 0.000 1.163 56 H CB -0.257 29.511 29.762 0.011 0.000 1.381 56 H HN 0.003 nan 8.280 nan 0.000 0.581 57 K N 1.318 121.511 120.400 -0.345 0.000 2.156 57 K HA 0.376 4.696 4.320 0.000 0.000 0.250 57 K C 0.155 176.603 176.600 -0.252 0.000 0.955 57 K CA -1.041 55.048 56.287 -0.329 0.000 0.855 57 K CB 2.279 34.541 32.500 -0.396 0.000 1.101 57 K HN 0.048 nan 8.250 nan 0.000 0.434 58 I N 1.822 122.199 120.570 -0.320 0.000 2.556 58 I HA -0.008 4.163 4.170 0.000 0.000 0.284 58 I C -0.006 175.870 176.117 -0.403 0.000 1.114 58 I CA -0.276 60.746 61.300 -0.464 0.000 1.418 58 I CB 0.526 38.067 38.000 -0.765 0.000 1.394 58 I HN -0.003 nan 8.210 nan 0.000 0.552 59 V N 7.618 127.329 119.914 -0.337 0.000 2.384 59 V HA 0.322 4.442 4.120 0.000 0.000 0.287 59 V C -0.152 175.810 176.094 -0.221 0.000 1.020 59 V CA -0.671 61.495 62.300 -0.223 0.000 0.850 59 V CB 1.790 33.541 31.823 -0.121 0.000 0.987 59 V HN 0.440 nan 8.190 nan 0.000 0.436 60 L N 5.332 126.462 121.223 -0.156 0.000 2.296 60 L HA 0.813 5.154 4.340 0.000 0.000 0.286 60 L C 0.086 176.921 176.870 -0.057 0.000 1.023 60 L CA -0.272 54.545 54.840 -0.038 0.000 0.812 60 L CB 1.434 43.541 42.059 0.079 0.000 1.223 60 L HN 0.730 nan 8.230 nan 0.000 0.421 61 A N 3.694 126.466 122.820 -0.080 0.000 2.280 61 A HA 0.270 4.590 4.320 0.000 0.000 0.320 61 A C -0.132 177.401 177.584 -0.086 0.000 1.366 61 A CA -0.542 51.431 52.037 -0.107 0.000 0.938 61 A CB -0.037 18.857 19.000 -0.177 0.000 1.157 61 A HN 0.713 nan 8.150 nan 0.000 0.536 62 D N 3.358 123.722 120.400 -0.061 0.000 2.801 62 D HA 0.379 5.019 4.640 0.000 0.000 0.232 62 D C 1.242 177.506 176.300 -0.061 0.000 1.128 62 D CA 0.613 54.584 54.000 -0.049 0.000 1.003 62 D CB 0.180 40.967 40.800 -0.022 0.000 1.110 62 D HN 0.503 nan 8.370 nan 0.000 0.477 63 A N 1.909 124.680 122.820 -0.082 0.000 2.119 63 A HA -0.041 4.279 4.320 0.000 0.000 0.216 63 A C 1.153 178.691 177.584 -0.076 0.000 1.152 63 A CA 0.151 52.139 52.037 -0.083 0.000 0.708 63 A CB -0.273 18.666 19.000 -0.102 0.000 0.805 63 A HN 0.482 nan 8.150 nan 0.000 0.460 64 K N -0.481 119.870 120.400 -0.082 0.000 3.490 64 K HA -0.176 4.144 4.320 0.000 0.000 0.273 64 K C -0.802 175.750 176.600 -0.080 0.000 0.916 64 K CA 0.447 56.681 56.287 -0.088 0.000 0.718 64 K CB -1.611 30.840 32.500 -0.081 0.000 1.477 64 K HN 0.619 nan 8.250 nan 0.000 0.452 65 I N 0.520 121.041 120.570 -0.082 0.000 2.668 65 I HA -0.118 4.052 4.170 0.000 0.000 0.285 65 I C 1.571 177.657 176.117 -0.051 0.000 1.168 65 I CA 0.562 61.825 61.300 -0.062 0.000 1.424 65 I CB 0.990 38.955 38.000 -0.059 0.000 1.377 65 I HN 0.448 nan 8.210 nan 0.000 0.560 66 A N 4.195 126.996 122.820 -0.033 0.000 2.197 66 A HA 0.180 4.500 4.320 0.000 0.000 0.210 66 A C 0.318 177.902 177.584 -0.000 0.000 1.180 66 A CA 0.538 52.566 52.037 -0.016 0.000 0.846 66 A CB 0.097 19.089 19.000 -0.012 0.000 0.884 66 A HN 0.753 nan 8.150 nan 0.000 0.487 67 D N -4.163 116.236 120.400 -0.003 0.000 2.807 67 D HA 0.414 5.054 4.640 0.000 0.000 0.279 67 D C -0.446 175.857 176.300 0.005 0.000 1.247 67 D CA 0.551 54.555 54.000 0.008 0.000 0.749 67 D CB 0.672 41.478 40.800 0.010 0.000 1.264 67 D HN 1.050 nan 8.370 nan 0.000 0.421 68 A N 0.346 123.173 122.820 0.012 0.000 2.734 68 A HA -0.025 4.295 4.320 0.000 0.000 0.296 68 A C 1.484 179.078 177.584 0.016 0.000 1.474 68 A CA 1.996 54.041 52.037 0.014 0.000 0.735 68 A CB -2.154 16.852 19.000 0.009 0.000 1.062 68 A HN 0.998 nan 8.150 nan 0.000 0.463 69 G N -0.168 108.645 108.800 0.022 0.000 2.440 69 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 69 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 69 G C 1.373 176.300 174.900 0.046 0.000 1.154 69 G CA 1.471 46.588 45.100 0.027 0.000 0.767 69 G HN 0.869 nan 8.290 nan 0.000 0.552 70 K N 0.049 120.480 120.400 0.053 0.000 2.025 70 K HA 0.029 4.349 4.320 0.000 0.000 0.207 70 K C 2.524 179.164 176.600 0.068 0.000 1.049 70 K CA 0.968 57.298 56.287 0.071 0.000 0.933 70 K CB -0.245 32.293 32.500 0.064 0.000 0.714 70 K HN 0.370 nan 8.250 nan 0.000 0.438 71 I N 1.160 121.757 120.570 0.045 0.000 2.163 71 I HA -0.290 3.880 4.170 0.000 0.000 0.240 71 I C 2.316 178.444 176.117 0.018 0.000 1.081 71 I CA 1.063 62.384 61.300 0.035 0.000 1.353 71 I CB -0.173 37.841 38.000 0.023 0.000 1.054 71 I HN 0.171 nan 8.210 nan 0.000 0.407 72 L N 0.358 121.583 121.223 0.002 0.000 2.093 72 L HA -0.181 4.159 4.340 0.000 0.000 0.208 72 L C 2.839 179.676 176.870 -0.055 0.000 1.085 72 L CA 1.599 56.422 54.840 -0.030 0.000 0.755 72 L CB -0.571 41.467 42.059 -0.036 0.000 0.904 72 L HN 0.368 nan 8.230 nan 0.000 0.435 73 S N -0.181 115.510 115.700 -0.014 0.000 2.368 73 S HA -0.262 4.209 4.470 0.000 0.000 0.224 73 S C 2.099 176.715 174.600 0.025 0.000 1.029 73 S CA 1.031 59.221 58.200 -0.017 0.000 0.988 73 S CB -0.442 62.858 63.200 0.168 0.000 0.838 73 S HN 0.357 nan 8.310 nan 0.000 0.462 74 R N 0.713 121.265 120.500 0.087 0.000 2.096 74 R HA 0.027 4.367 4.340 0.000 0.000 0.235 74 R C 2.422 178.701 176.300 -0.036 0.000 1.127 74 R CA 1.631 57.776 56.100 0.074 0.000 0.968 74 R CB -0.395 29.984 30.300 0.133 0.000 0.861 74 R HN 0.490 nan 8.270 nan 0.000 0.440 75 M N -0.578 118.995 119.600 -0.046 0.000 2.117 75 M HA -0.223 4.257 4.480 0.000 0.000 0.262 75 M C 2.481 178.699 176.300 -0.136 0.000 1.065 75 M CA 1.475 56.734 55.300 -0.067 0.000 1.114 75 M CB -0.168 32.400 32.600 -0.054 0.000 1.361 75 M HN 0.303 nan 8.290 nan 0.000 0.408 76 C N -0.439 118.726 119.300 -0.226 0.000 2.453 76 C HA -0.106 4.354 4.460 0.000 0.000 0.277 76 C C 2.483 177.223 174.990 -0.417 0.000 1.262 76 C CA 0.477 59.291 59.018 -0.341 0.000 1.718 76 C CB -1.082 26.372 27.740 -0.476 0.000 2.031 76 C HN 0.433 nan 8.230 nan 0.000 0.480 77 F N 1.305 121.030 119.950 -0.375 0.000 2.259 77 F HA -0.055 4.472 4.527 0.000 0.000 0.298 77 F C 2.359 177.757 175.800 -0.670 0.000 1.088 77 F CA 1.201 58.799 58.000 -0.670 0.000 1.358 77 F CB -0.860 37.365 39.000 -1.292 0.000 1.040 77 F HN 0.351 nan 8.300 nan 0.000 0.505 78 E N -0.157 119.867 120.200 -0.293 0.000 2.204 78 E HA -0.120 4.231 4.350 0.000 0.000 0.194 78 E C 2.013 178.613 176.600 -0.000 0.000 0.989 78 E CA 0.836 57.221 56.400 -0.026 0.000 0.824 78 E CB -0.214 29.512 29.700 0.044 0.000 0.756 78 E HN 0.317 nan 8.360 nan 0.000 0.477 79 A N 0.732 123.517 122.820 -0.059 0.000 2.278 79 A HA 0.015 4.335 4.320 0.000 0.000 0.212 79 A C 0.136 177.701 177.584 -0.031 0.000 1.213 79 A CA 0.345 52.357 52.037 -0.041 0.000 0.840 79 A CB -0.496 18.465 19.000 -0.064 0.000 0.866 79 A HN 0.411 nan 8.150 nan 0.000 0.489 80 N N -2.524 116.168 118.700 -0.013 0.000 2.882 80 N HA -0.147 4.593 4.740 0.000 0.000 0.249 80 N C 0.213 175.727 175.510 0.007 0.000 1.079 80 N CA 0.154 53.223 53.050 0.032 0.000 0.800 80 N CB -1.816 36.694 38.487 0.039 0.000 1.124 80 N HN 0.725 nan 8.380 nan 0.000 0.557 81 A N 0.302 123.085 122.820 -0.061 0.000 2.520 81 A HA 0.065 4.385 4.320 0.000 0.000 0.235 81 A C 1.052 178.681 177.584 0.074 0.000 1.065 81 A CA 0.581 52.558 52.037 -0.100 0.000 0.764 81 A CB 0.322 19.123 19.000 -0.333 0.000 1.002 81 A HN 0.269 nan 8.150 nan 0.000 0.502 82 D N 0.188 120.601 120.400 0.021 0.000 2.259 82 D HA 0.034 4.675 4.640 0.000 0.000 0.216 82 D C -0.318 176.229 176.300 0.412 0.000 0.961 82 D CA 1.069 55.132 54.000 0.105 0.000 0.878 82 D CB 0.174 40.816 40.800 -0.264 0.000 1.009 82 D HN 0.633 nan 8.370 nan 0.000 0.490 83 W N 1.024 122.364 121.300 0.068 0.000 2.936 83 W HA 0.452 5.112 4.660 0.000 0.000 0.338 83 W C -0.361 176.070 176.519 -0.147 0.000 1.121 83 W CA -1.327 56.044 57.345 0.043 0.000 1.209 83 W CB 0.817 30.281 29.460 0.007 0.000 1.420 83 W HN -0.371 nan 8.180 nan 0.000 0.516 84 V N -0.685 119.274 119.914 0.075 0.000 2.962 84 V HA 0.902 5.023 4.120 0.000 0.000 0.313 84 V C -0.230 175.829 176.094 -0.059 0.000 1.099 84 V CA -1.015 61.221 62.300 -0.105 0.000 0.971 84 V CB 1.302 32.941 31.823 -0.308 0.000 1.028 84 V HN 0.554 nan 8.190 nan 0.000 0.430 85 T N 0.601 115.101 114.554 -0.090 0.000 2.867 85 T HA 0.805 5.155 4.350 0.000 0.000 0.282 85 T C -0.495 174.125 174.700 -0.133 0.000 1.000 85 T CA -0.677 61.351 62.100 -0.120 0.000 1.042 85 T CB 1.509 70.312 68.868 -0.108 0.000 0.973 85 T HN 0.962 nan 8.240 nan 0.000 0.465 86 V N 3.608 123.414 119.914 -0.179 0.000 2.495 86 V HA 0.445 4.565 4.120 0.000 0.000 0.298 86 V C 0.110 176.066 176.094 -0.230 0.000 1.031 86 V CA -1.065 61.130 62.300 -0.176 0.000 0.871 86 V CB 1.521 33.237 31.823 -0.179 0.000 0.988 86 V HN 0.986 nan 8.190 nan 0.000 0.432 87 I N 4.936 125.406 120.570 -0.167 0.000 2.696 87 I HA 0.099 4.269 4.170 0.000 0.000 0.284 87 I C 1.666 177.677 176.117 -0.177 0.000 1.129 87 I CA 0.166 61.365 61.300 -0.167 0.000 1.410 87 I CB 1.109 39.053 38.000 -0.095 0.000 1.399 87 I HN 0.971 nan 8.210 nan 0.000 0.579 88 C N 4.222 123.397 119.300 -0.208 0.000 2.411 88 C HA -0.171 4.290 4.460 0.000 0.000 0.279 88 C C 2.764 177.863 174.990 0.182 0.000 1.288 88 C CA 0.712 59.654 59.018 -0.126 0.000 1.764 88 C CB -2.518 25.125 27.740 -0.161 0.000 1.974 88 C HN 0.931 nan 8.230 nan 0.000 0.498 89 C N 1.871 121.252 119.300 0.134 0.000 2.500 89 C HA 0.533 4.993 4.460 0.000 0.000 0.273 89 C C 1.741 176.817 174.990 0.143 0.000 1.428 89 C CA -0.690 58.434 59.018 0.177 0.000 1.766 89 C CB -2.264 25.572 27.740 0.160 0.000 1.817 89 C HN 0.803 nan 8.230 nan 0.000 0.543 90 A N 1.638 124.519 122.820 0.102 0.000 2.531 90 A HA 0.272 4.592 4.320 0.000 0.000 0.236 90 A C 0.176 177.834 177.584 0.125 0.000 1.062 90 A CA 0.356 52.442 52.037 0.081 0.000 0.760 90 A CB -0.197 18.823 19.000 0.034 0.000 0.995 90 A HN 0.704 nan 8.150 nan 0.000 0.501 91 D N 0.913 121.370 120.400 0.094 0.000 2.548 91 D HA -0.025 4.615 4.640 0.000 0.000 0.231 91 D C 1.078 177.448 176.300 0.116 0.000 1.142 91 D CA 0.230 54.286 54.000 0.095 0.000 0.866 91 D CB 0.261 41.101 40.800 0.066 0.000 1.190 91 D HN 0.412 nan 8.370 nan 0.000 0.469 92 I N 3.203 123.847 120.570 0.123 0.000 2.335 92 I HA -0.245 3.925 4.170 0.000 0.000 0.251 92 I C 1.486 177.671 176.117 0.114 0.000 1.129 92 I CA 1.382 62.771 61.300 0.149 0.000 1.402 92 I CB -0.384 37.684 38.000 0.114 0.000 1.069 92 I HN 0.479 nan 8.210 nan 0.000 0.424 93 N N -0.332 118.417 118.700 0.081 0.000 2.381 93 N HA -0.117 4.624 4.740 0.000 0.000 0.182 93 N C 1.674 177.220 175.510 0.059 0.000 1.025 93 N CA 1.641 54.730 53.050 0.064 0.000 0.888 93 N CB -0.300 38.217 38.487 0.051 0.000 0.965 93 N HN 0.423 nan 8.380 nan 0.000 0.438 94 T N 1.223 115.813 114.554 0.060 0.000 2.701 94 T HA -0.038 4.312 4.350 0.000 0.000 0.263 94 T C 2.109 176.833 174.700 0.040 0.000 1.040 94 T CA 1.292 63.419 62.100 0.044 0.000 1.147 94 T CB -0.269 68.620 68.868 0.036 0.000 0.865 94 T HN 0.301 nan 8.240 nan 0.000 0.426 95 A N 1.934 124.783 122.820 0.047 0.000 1.883 95 A HA -0.183 4.137 4.320 0.000 0.000 0.217 95 A C 2.253 179.868 177.584 0.052 0.000 1.186 95 A CA 1.792 53.846 52.037 0.029 0.000 0.624 95 A CB -0.510 18.521 19.000 0.051 0.000 0.822 95 A HN 0.472 nan 8.150 nan 0.000 0.444 96 K N -0.931 119.512 120.400 0.073 0.000 2.057 96 K HA -0.111 4.209 4.320 0.000 0.000 0.207 96 K C 2.165 178.798 176.600 0.056 0.000 1.049 96 K CA 1.131 57.457 56.287 0.066 0.000 0.931 96 K CB -0.512 32.027 32.500 0.066 0.000 0.714 96 K HN 0.481 nan 8.250 nan 0.000 0.440 97 G N 1.209 110.043 108.800 0.055 0.000 2.440 97 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 97 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 97 G C 1.628 176.572 174.900 0.072 0.000 1.154 97 G CA 1.038 46.172 45.100 0.057 0.000 0.767 97 G HN 0.370 nan 8.290 nan 0.000 0.552 98 A N 0.097 122.961 122.820 0.073 0.000 1.930 98 A HA 0.135 4.455 4.320 0.000 0.000 0.217 98 A C 2.329 179.989 177.584 0.127 0.000 1.175 98 A CA 1.525 53.628 52.037 0.109 0.000 0.627 98 A CB -0.360 18.685 19.000 0.076 0.000 0.815 98 A HN 0.379 nan 8.150 nan 0.000 0.443 99 L N 0.207 121.476 121.223 0.078 0.000 2.093 99 L HA -0.118 4.222 4.340 0.000 0.000 0.208 99 L C 1.888 178.781 176.870 0.038 0.000 1.085 99 L CA 2.538 57.412 54.840 0.056 0.000 0.755 99 L CB -0.649 41.435 42.059 0.042 0.000 0.904 99 L HN 0.491 nan 8.230 nan 0.000 0.435 100 D N -1.506 118.920 120.400 0.045 0.000 2.117 100 D HA -0.172 4.469 4.640 0.000 0.000 0.197 100 D C 2.134 178.455 176.300 0.036 0.000 0.987 100 D CA 1.332 55.351 54.000 0.033 0.000 0.829 100 D CB 0.133 40.955 40.800 0.037 0.000 0.961 100 D HN 0.183 nan 8.370 nan 0.000 0.460 101 V N 0.655 120.614 119.914 0.075 0.000 2.307 101 V HA -0.199 3.921 4.120 0.000 0.000 0.245 101 V C 2.569 178.660 176.094 -0.005 0.000 1.045 101 V CA 1.676 64.050 62.300 0.123 0.000 1.024 101 V CB -0.964 30.990 31.823 0.217 0.000 0.651 101 V HN 0.328 nan 8.190 nan 0.000 0.449 102 A N -0.106 122.614 122.820 -0.166 0.000 1.927 102 A HA -0.323 3.997 4.320 0.000 0.000 0.220 102 A C 2.270 179.675 177.584 -0.299 0.000 1.185 102 A CA 2.404 54.089 52.037 -0.587 0.000 0.639 102 A CB -0.543 18.365 19.000 -0.154 0.000 0.820 102 A HN 0.568 nan 8.150 nan 0.000 0.451 103 K N -0.374 119.958 120.400 -0.114 0.000 2.097 103 K HA -0.163 4.157 4.320 0.000 0.000 0.206 103 K C 1.856 178.404 176.600 -0.086 0.000 1.049 103 K CA 1.546 57.790 56.287 -0.071 0.000 0.933 103 K CB -0.200 32.278 32.500 -0.036 0.000 0.717 103 K HN 0.675 nan 8.250 nan 0.000 0.442 104 E N -0.289 119.855 120.200 -0.093 0.000 2.204 104 E HA -0.160 4.190 4.350 0.000 0.000 0.195 104 E C 1.047 177.434 176.600 -0.355 0.000 0.990 104 E CA 0.957 57.231 56.400 -0.210 0.000 0.821 104 E CB -0.031 29.508 29.700 -0.268 0.000 0.750 104 E HN 0.305 nan 8.360 nan 0.000 0.477 105 F N 0.373 120.181 119.950 -0.237 0.000 2.664 105 F HA 0.198 4.725 4.527 0.000 0.000 0.303 105 F C 0.248 175.956 175.800 -0.153 0.000 1.092 105 F CA -0.355 57.523 58.000 -0.205 0.000 1.305 105 F CB 0.251 39.054 39.000 -0.328 0.000 1.054 105 F HN -0.174 nan 8.300 nan 0.000 0.565 106 N N 0.798 119.491 118.700 -0.011 0.000 2.721 106 N HA -0.162 4.579 4.740 0.000 0.000 0.249 106 N C 0.393 175.940 175.510 0.061 0.000 1.072 106 N CA 0.875 53.934 53.050 0.016 0.000 0.710 106 N CB -1.297 37.210 38.487 0.033 0.000 0.993 106 N HN 0.499 nan 8.380 nan 0.000 0.547 107 G N -1.086 107.704 108.800 -0.018 0.000 2.828 107 G HA2 0.590 4.550 3.960 0.000 0.000 0.244 107 G HA3 0.590 4.550 3.960 0.000 0.000 0.244 107 G C -0.746 174.261 174.900 0.179 0.000 1.365 107 G CA 0.085 45.276 45.100 0.153 0.000 1.041 107 G HN 0.173 nan 8.290 nan 0.000 0.560 108 D N -2.530 118.100 120.400 0.385 0.000 2.599 108 D HA 0.519 5.159 4.640 0.000 0.000 0.252 108 D C -1.172 175.236 176.300 0.180 0.000 1.232 108 D CA -0.250 53.849 54.000 0.166 0.000 0.819 108 D CB 2.293 43.058 40.800 -0.059 0.000 1.401 108 D HN 0.232 nan 8.370 nan 0.000 0.429 109 V N 2.020 121.941 119.914 0.012 0.000 2.555 109 V HA 0.491 4.611 4.120 0.000 0.000 0.302 109 V C -0.374 175.612 176.094 -0.180 0.000 1.038 109 V CA -0.664 61.621 62.300 -0.026 0.000 0.887 109 V CB 1.738 33.559 31.823 -0.003 0.000 0.991 109 V HN 0.430 nan 8.190 nan 0.000 0.434 110 Q N 3.829 123.498 119.800 -0.217 0.000 2.309 110 Q HA 0.595 4.935 4.340 0.000 0.000 0.264 110 Q C -1.259 174.520 176.000 -0.367 0.000 1.008 110 Q CA -0.915 54.702 55.803 -0.310 0.000 0.853 110 Q CB 2.743 31.303 28.738 -0.297 0.000 1.314 110 Q HN 0.473 nan 8.270 nan 0.000 0.448 111 I N 1.858 122.101 120.570 -0.544 0.000 2.312 111 I HA 0.110 4.280 4.170 0.000 0.000 0.291 111 I C 0.127 175.859 176.117 -0.642 0.000 1.031 111 I CA -0.199 60.651 61.300 -0.749 0.000 1.293 111 I CB 0.691 37.851 38.000 -1.401 0.000 1.403 111 I HN 0.657 nan 8.210 nan 0.000 0.484 112 D N 7.220 127.340 120.400 -0.467 0.000 2.312 112 D HA 0.166 4.807 4.640 0.000 0.000 0.252 112 D C 0.166 176.222 176.300 -0.407 0.000 1.150 112 D CA -0.306 53.497 54.000 -0.328 0.000 0.870 112 D CB 1.291 41.996 40.800 -0.157 0.000 1.153 112 D HN 0.444 nan 8.370 nan 0.000 0.457 113 L N 3.690 124.666 121.223 -0.412 0.000 2.912 113 L HA 0.132 4.472 4.340 0.000 0.000 0.240 113 L C 0.634 177.360 176.870 -0.240 0.000 1.262 113 L CA -0.210 54.281 54.840 -0.583 0.000 1.058 113 L CB 0.138 41.666 42.059 -0.886 0.000 1.383 113 L HN 0.222 nan 8.230 nan 0.000 0.512 114 T N 0.942 115.392 114.554 -0.174 0.000 2.851 114 T HA 0.494 4.844 4.350 0.000 0.000 0.298 114 T C 0.846 175.533 174.700 -0.021 0.000 0.977 114 T CA 0.744 62.753 62.100 -0.150 0.000 1.126 114 T CB 1.408 70.096 68.868 -0.300 0.000 0.916 114 T HN 0.685 nan 8.240 nan 0.000 0.529 115 G N 2.579 111.394 108.800 0.025 0.000 2.499 115 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 115 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 115 G C -0.721 174.305 174.900 0.210 0.000 1.251 115 G CA -0.289 44.865 45.100 0.090 0.000 0.917 115 G HN 0.880 nan 8.290 nan 0.000 0.580 116 Y N 2.961 123.311 120.300 0.083 0.000 2.327 116 Y HA 0.606 5.156 4.550 0.000 0.000 0.336 116 Y C 0.461 176.464 175.900 0.171 0.000 1.035 116 Y CA -0.117 57.999 58.100 0.027 0.000 1.165 116 Y CB 0.519 38.968 38.460 -0.017 0.000 1.181 116 Y HN 0.892 nan 8.280 nan 0.000 0.494 117 W N 4.220 125.080 121.300 -0.733 0.000 3.025 117 W HA 0.611 5.271 4.660 0.000 0.000 0.343 117 W C -1.871 174.185 176.519 -0.772 0.000 1.246 117 W CA -0.712 56.257 57.345 -0.627 0.000 1.178 117 W CB 0.714 30.069 29.460 -0.174 0.000 1.463 117 W HN 0.668 nan 8.180 nan 0.000 0.578 118 T N -3.219 111.095 114.554 -0.399 0.000 2.916 118 T HA 0.368 4.718 4.350 0.000 0.000 0.292 118 T C -0.099 174.418 174.700 -0.304 0.000 1.055 118 T CA -0.473 61.336 62.100 -0.484 0.000 1.009 118 T CB 2.127 70.839 68.868 -0.259 0.000 1.118 118 T HN 0.524 nan 8.240 nan 0.000 0.497 119 W N 0.529 121.782 121.300 -0.077 0.000 2.425 119 W HA 0.070 4.731 4.660 0.000 0.000 0.277 119 W C 2.078 178.579 176.519 -0.030 0.000 1.231 119 W CA 0.680 58.045 57.345 0.034 0.000 1.248 119 W CB -0.250 29.219 29.460 0.015 0.000 1.117 119 W HN 0.810 nan 8.180 nan 0.000 0.568 120 E N 0.224 120.476 120.200 0.087 0.000 2.072 120 E HA -0.228 4.122 4.350 0.000 0.000 0.191 120 E C 1.881 178.387 176.600 -0.156 0.000 0.985 120 E CA 1.409 57.807 56.400 -0.004 0.000 0.801 120 E CB -0.641 29.055 29.700 -0.007 0.000 0.750 120 E HN 0.379 nan 8.360 nan 0.000 0.452 121 Q N 0.153 119.773 119.800 -0.299 0.000 2.124 121 Q HA -0.102 4.239 4.340 0.000 0.000 0.202 121 Q C 2.248 177.467 176.000 -1.301 0.000 0.977 121 Q CA 1.364 56.750 55.803 -0.696 0.000 0.850 121 Q CB -0.235 28.113 28.738 -0.650 0.000 0.901 121 Q HN 0.342 nan 8.270 nan 0.000 0.429 122 A N 0.710 123.008 122.820 -0.871 0.000 1.902 122 A HA -0.275 4.045 4.320 0.000 0.000 0.217 122 A C 2.033 179.647 177.584 0.050 0.000 1.181 122 A CA 1.724 53.528 52.037 -0.389 0.000 0.623 122 A CB -0.517 18.651 19.000 0.281 0.000 0.818 122 A HN 0.265 nan 8.150 nan 0.000 0.443 123 Q N -0.112 119.700 119.800 0.019 0.000 2.119 123 Q HA -0.174 4.166 4.340 0.000 0.000 0.201 123 Q C 2.107 178.106 176.000 -0.001 0.000 0.972 123 Q CA 2.098 57.930 55.803 0.048 0.000 0.847 123 Q CB -0.423 28.340 28.738 0.041 0.000 0.903 123 Q HN 0.757 nan 8.270 nan 0.000 0.433 124 Q N -1.235 118.491 119.800 -0.124 0.000 2.096 124 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 124 Q C 1.699 177.732 176.000 0.055 0.000 0.982 124 Q CA 1.453 57.205 55.803 -0.084 0.000 0.850 124 Q CB -0.265 28.371 28.738 -0.170 0.000 0.901 124 Q HN 0.527 nan 8.270 nan 0.000 0.422 125 W N 0.778 122.162 121.300 0.139 0.000 2.358 125 W HA -0.128 4.532 4.660 0.000 0.000 0.303 125 W C 2.301 178.940 176.519 0.201 0.000 1.208 125 W CA 0.677 58.114 57.345 0.154 0.000 1.274 125 W CB -0.911 28.631 29.460 0.137 0.000 1.138 125 W HN 0.169 nan 8.180 nan 0.000 0.515 126 R N 1.052 121.802 120.500 0.417 0.000 2.083 126 R HA -0.144 4.196 4.340 0.000 0.000 0.237 126 R C 1.626 177.971 176.300 0.075 0.000 1.137 126 R CA 2.047 58.226 56.100 0.130 0.000 0.951 126 R CB -1.004 29.236 30.300 -0.098 0.000 0.851 126 R HN -0.042 nan 8.270 nan 0.000 0.434 127 D N -0.419 120.024 120.400 0.071 0.000 2.218 127 D HA -0.085 4.555 4.640 0.000 0.000 0.204 127 D C 1.300 177.638 176.300 0.063 0.000 0.976 127 D CA 1.444 55.471 54.000 0.046 0.000 0.853 127 D CB -0.177 40.643 40.800 0.033 0.000 0.939 127 D HN 0.363 nan 8.370 nan 0.000 0.481 128 A N -0.414 122.469 122.820 0.106 0.000 2.208 128 A HA 0.392 4.712 4.320 0.000 0.000 0.209 128 A C 1.790 179.427 177.584 0.089 0.000 1.161 128 A CA 1.153 53.252 52.037 0.103 0.000 0.782 128 A CB -0.071 19.014 19.000 0.141 0.000 0.816 128 A HN 0.261 nan 8.150 nan 0.000 0.477 129 G N -1.164 107.690 108.800 0.090 0.000 2.163 129 G HA2 -0.153 3.807 3.960 0.000 0.000 0.213 129 G HA3 -0.153 3.807 3.960 0.000 0.000 0.213 129 G C 0.003 174.950 174.900 0.079 0.000 0.991 129 G CA -0.050 45.087 45.100 0.062 0.000 0.653 129 G HN 0.274 nan 8.290 nan 0.000 0.518 130 I N 1.660 122.317 120.570 0.146 0.000 2.533 130 I HA 0.353 4.523 4.170 0.000 0.000 0.284 130 I C 1.579 177.836 176.117 0.233 0.000 1.109 130 I CA 1.378 62.773 61.300 0.158 0.000 1.412 130 I CB 0.911 39.031 38.000 0.200 0.000 1.396 130 I HN 0.169 nan 8.210 nan 0.000 0.543 131 G N 6.194 115.062 108.800 0.114 0.000 3.192 131 G HA2 0.162 4.122 3.960 0.000 0.000 0.239 131 G HA3 0.162 4.122 3.960 0.000 0.000 0.239 131 G C 0.409 175.356 174.900 0.079 0.000 1.084 131 G CA -0.054 45.110 45.100 0.107 0.000 0.784 131 G HN 0.601 nan 8.290 nan 0.000 0.540 132 Q N 0.153 119.934 119.800 -0.032 0.000 2.331 132 Q HA 0.538 4.879 4.340 0.000 0.000 0.272 132 Q C -1.272 174.512 176.000 -0.359 0.000 1.062 132 Q CA -0.817 54.860 55.803 -0.209 0.000 0.806 132 Q CB 3.370 31.888 28.738 -0.366 0.000 1.312 132 Q HN 0.154 nan 8.270 nan 0.000 0.431 133 V N -1.533 118.141 119.914 -0.400 0.000 3.078 133 V HA 0.729 4.849 4.120 0.000 0.000 0.311 133 V C -0.768 175.128 176.094 -0.330 0.000 1.138 133 V CA -0.851 61.137 62.300 -0.521 0.000 1.007 133 V CB 2.108 33.483 31.823 -0.747 0.000 1.045 133 V HN 0.476 nan 8.190 nan 0.000 0.432 134 V N 3.279 123.000 119.914 -0.322 0.000 2.293 134 V HA 0.314 4.434 4.120 0.000 0.000 0.275 134 V C -0.581 175.437 176.094 -0.127 0.000 1.021 134 V CA -0.405 61.775 62.300 -0.199 0.000 0.815 134 V CB 0.672 32.384 31.823 -0.186 0.000 1.025 134 V HN 0.881 nan 8.190 nan 0.000 0.448 135 Y N 4.803 125.048 120.300 -0.091 0.000 2.537 135 Y HA 0.292 4.842 4.550 0.000 0.000 0.339 135 Y C 0.279 176.316 175.900 0.228 0.000 1.066 135 Y CA 0.309 58.460 58.100 0.085 0.000 1.357 135 Y CB 0.123 38.698 38.460 0.191 0.000 1.175 135 Y HN 0.712 nan 8.280 nan 0.000 0.525 136 H N 6.141 125.078 119.070 -0.223 0.000 3.078 136 H HA 0.315 4.871 4.556 0.000 0.000 0.319 136 H C -0.655 174.580 175.328 -0.155 0.000 0.995 136 H CA -1.093 54.924 56.048 -0.052 0.000 1.417 136 H CB 0.597 30.298 29.762 -0.102 0.000 1.598 136 H HN 0.696 nan 8.280 nan 0.000 0.515 137 R N 3.695 124.254 120.500 0.098 0.000 2.401 137 R HA 0.070 4.410 4.340 0.000 0.000 0.299 137 R C -0.270 175.993 176.300 -0.062 0.000 1.064 137 R CA -0.099 55.889 56.100 -0.187 0.000 1.000 137 R CB 0.697 30.633 30.300 -0.607 0.000 0.973 137 R HN 0.521 nan 8.270 nan 0.000 0.438 138 S N 3.370 118.984 115.700 -0.142 0.000 2.537 138 S HA -0.023 4.447 4.470 0.000 0.000 0.286 138 S C 1.416 175.966 174.600 -0.083 0.000 1.299 138 S CA -0.246 57.865 58.200 -0.149 0.000 1.067 138 S CB 0.883 64.007 63.200 -0.127 0.000 0.864 138 S HN 0.849 nan 8.310 nan 0.000 0.494 139 R N 3.219 123.683 120.500 -0.060 0.000 2.105 139 R HA -0.138 4.202 4.340 0.000 0.000 0.239 139 R C 0.733 177.020 176.300 -0.022 0.000 1.135 139 R CA 2.180 58.272 56.100 -0.013 0.000 0.967 139 R CB -0.409 29.891 30.300 0.001 0.000 0.861 139 R HN 0.722 nan 8.270 nan 0.000 0.442 140 D N 0.378 120.754 120.400 -0.039 0.000 2.149 140 D HA -0.061 4.579 4.640 0.000 0.000 0.201 140 D C 1.787 178.067 176.300 -0.033 0.000 0.972 140 D CA 1.332 55.313 54.000 -0.032 0.000 0.835 140 D CB -0.143 40.635 40.800 -0.037 0.000 0.966 140 D HN 0.420 nan 8.370 nan 0.000 0.476 141 A N 1.085 123.876 122.820 -0.048 0.000 1.873 141 A HA -0.226 4.095 4.320 0.000 0.000 0.215 141 A C 2.157 179.713 177.584 -0.045 0.000 1.186 141 A CA 1.653 53.660 52.037 -0.050 0.000 0.616 141 A CB -0.733 18.224 19.000 -0.071 0.000 0.823 141 A HN 0.211 nan 8.150 nan 0.000 0.442 142 Q N -0.331 119.440 119.800 -0.049 0.000 2.077 142 Q HA -0.228 4.113 4.340 0.000 0.000 0.206 142 Q C 2.133 178.132 176.000 -0.002 0.000 0.989 142 Q CA 2.104 57.892 55.803 -0.026 0.000 0.853 142 Q CB -0.377 28.362 28.738 0.001 0.000 0.907 142 Q HN 0.593 nan 8.270 nan 0.000 0.418 143 A N 0.341 123.160 122.820 -0.001 0.000 2.015 143 A HA 0.016 4.336 4.320 0.000 0.000 0.219 143 A C 2.032 179.617 177.584 0.002 0.000 1.163 143 A CA 1.360 53.400 52.037 0.005 0.000 0.646 143 A CB -0.555 18.447 19.000 0.003 0.000 0.806 143 A HN 0.525 nan 8.150 nan 0.000 0.448 144 A N -1.723 121.093 122.820 -0.006 0.000 2.259 144 A HA 0.429 4.749 4.320 0.000 0.000 0.208 144 A C 1.610 179.192 177.584 -0.003 0.000 1.201 144 A CA 1.094 53.127 52.037 -0.006 0.000 0.824 144 A CB -0.949 18.044 19.000 -0.012 0.000 0.838 144 A HN 1.806 nan 8.150 nan 0.000 0.485 145 G N -1.826 106.974 108.800 0.000 0.000 2.159 145 G HA2 -0.183 3.777 3.960 0.000 0.000 0.227 145 G HA3 -0.183 3.777 3.960 0.000 0.000 0.227 145 G C 0.116 175.017 174.900 0.002 0.000 0.986 145 G CA -0.033 45.072 45.100 0.007 0.000 0.651 145 G HN 0.721 nan 8.290 nan 0.000 0.523 146 V N 1.449 121.353 119.914 -0.017 0.000 2.470 146 V HA 0.611 4.732 4.120 0.000 0.000 0.276 146 V C 0.935 176.999 176.094 -0.051 0.000 1.040 146 V CA 0.361 62.639 62.300 -0.036 0.000 1.008 146 V CB 0.965 32.749 31.823 -0.065 0.000 0.990 146 V HN 1.042 nan 8.190 nan 0.000 0.477 147 A N 4.948 127.758 122.820 -0.016 0.000 2.281 147 A HA 0.714 5.034 4.320 0.000 0.000 0.329 147 A C -0.820 176.779 177.584 0.025 0.000 1.122 147 A CA -0.759 51.297 52.037 0.032 0.000 0.850 147 A CB 0.534 19.591 19.000 0.095 0.000 1.207 147 A HN 0.803 nan 8.150 nan 0.000 0.495 148 W N 0.483 121.867 121.300 0.139 0.000 2.210 148 W HA 0.442 5.102 4.660 0.000 0.000 0.330 148 W C 0.840 177.413 176.519 0.091 0.000 1.334 148 W CA 1.593 59.034 57.345 0.160 0.000 1.227 148 W CB 0.735 30.309 29.460 0.190 0.000 1.178 148 W HN 0.941 nan 8.180 nan 0.000 0.560 149 G N 1.096 110.092 108.800 0.327 0.000 2.866 149 G HA2 0.167 4.127 3.960 0.000 0.000 0.289 149 G HA3 0.167 4.127 3.960 0.000 0.000 0.289 149 G C 0.087 175.084 174.900 0.161 0.000 1.396 149 G CA -0.545 44.667 45.100 0.187 0.000 0.848 149 G HN 0.310 nan 8.290 nan 0.000 0.515 150 E N -0.181 120.079 120.200 0.100 0.000 2.153 150 E HA -0.109 4.242 4.350 0.000 0.000 0.194 150 E C 2.666 179.329 176.600 0.105 0.000 0.988 150 E CA 1.212 57.657 56.400 0.076 0.000 0.811 150 E CB -0.252 29.477 29.700 0.048 0.000 0.746 150 E HN 0.467 nan 8.360 nan 0.000 0.466 151 A N 1.607 124.504 122.820 0.128 0.000 1.972 151 A HA -0.191 4.129 4.320 0.000 0.000 0.219 151 A C 1.775 179.488 177.584 0.215 0.000 1.169 151 A CA 1.583 53.712 52.037 0.154 0.000 0.635 151 A CB -0.216 18.873 19.000 0.149 0.000 0.810 151 A HN 0.095 nan 8.150 nan 0.000 0.446 152 D N 0.168 120.723 120.400 0.258 0.000 2.103 152 D HA -0.106 4.534 4.640 0.000 0.000 0.199 152 D C 1.929 178.291 176.300 0.103 0.000 0.978 152 D CA 0.996 55.173 54.000 0.296 0.000 0.829 152 D CB -0.264 40.903 40.800 0.610 0.000 0.981 152 D HN 0.326 nan 8.370 nan 0.000 0.464 153 I N 1.507 122.157 120.570 0.134 0.000 2.208 153 I HA -0.199 3.972 4.170 0.000 0.000 0.245 153 I C 2.370 178.537 176.117 0.083 0.000 1.097 153 I CA 1.166 62.517 61.300 0.085 0.000 1.363 153 I CB -1.506 36.510 38.000 0.027 0.000 1.051 153 I HN -0.023 nan 8.210 nan 0.000 0.413 154 T N 1.375 115.984 114.554 0.092 0.000 2.746 154 T HA -0.118 4.233 4.350 0.000 0.000 0.267 154 T C 2.047 176.826 174.700 0.132 0.000 1.039 154 T CA 1.648 63.801 62.100 0.088 0.000 1.142 154 T CB -0.283 68.633 68.868 0.081 0.000 0.866 154 T HN 0.467 nan 8.240 nan 0.000 0.444 155 A N 0.831 123.778 122.820 0.213 0.000 1.930 155 A HA 0.017 4.337 4.320 0.000 0.000 0.217 155 A C 2.267 180.059 177.584 0.346 0.000 1.175 155 A CA 1.093 53.394 52.037 0.441 0.000 0.627 155 A CB -0.721 18.667 19.000 0.646 0.000 0.815 155 A HN 0.513 nan 8.150 nan 0.000 0.443 156 I N -0.445 120.150 120.570 0.042 0.000 2.179 156 I HA -0.280 3.890 4.170 0.000 0.000 0.242 156 I C 2.463 178.674 176.117 0.157 0.000 1.088 156 I CA 1.621 62.952 61.300 0.051 0.000 1.357 156 I CB -0.218 37.767 38.000 -0.025 0.000 1.051 156 I HN 0.263 nan 8.210 nan 0.000 0.409 157 K N 0.198 120.678 120.400 0.134 0.000 2.097 157 K HA -0.222 4.099 4.320 0.000 0.000 0.206 157 K C 2.272 178.946 176.600 0.124 0.000 1.049 157 K CA 1.297 57.656 56.287 0.119 0.000 0.933 157 K CB -0.224 32.327 32.500 0.085 0.000 0.717 157 K HN 0.217 nan 8.250 nan 0.000 0.442 158 R N 1.205 121.785 120.500 0.133 0.000 2.073 158 R HA -0.119 4.221 4.340 0.000 0.000 0.234 158 R C 2.208 178.657 176.300 0.248 0.000 1.134 158 R CA 1.209 57.361 56.100 0.087 0.000 0.952 158 R CB -0.246 29.982 30.300 -0.120 0.000 0.850 158 R HN 0.099 nan 8.270 nan 0.000 0.433 159 L N 0.034 121.530 121.223 0.454 0.000 2.046 159 L HA -0.184 4.156 4.340 0.000 0.000 0.208 159 L C 2.720 179.832 176.870 0.404 0.000 1.077 159 L CA 1.620 56.809 54.840 0.580 0.000 0.747 159 L CB -0.554 41.845 42.059 0.567 0.000 0.896 159 L HN 0.274 nan 8.230 nan 0.000 0.432 160 S N -0.245 115.610 115.700 0.259 0.000 2.359 160 S HA -0.227 4.243 4.470 0.000 0.000 0.224 160 S C 1.666 176.324 174.600 0.096 0.000 1.035 160 S CA 1.795 60.092 58.200 0.161 0.000 1.018 160 S CB -0.286 62.988 63.200 0.124 0.000 0.876 160 S HN 0.413 nan 8.310 nan 0.000 0.448 161 D N 0.943 121.395 120.400 0.086 0.000 2.263 161 D HA -0.028 4.612 4.640 0.000 0.000 0.208 161 D C 1.675 177.973 176.300 -0.003 0.000 0.971 161 D CA 0.909 54.929 54.000 0.033 0.000 0.867 161 D CB -0.298 40.514 40.800 0.021 0.000 0.929 161 D HN 0.524 nan 8.370 nan 0.000 0.492 162 M N -1.084 118.518 119.600 0.003 0.000 2.619 162 M HA 0.111 4.591 4.480 0.000 0.000 0.251 162 M C 1.280 177.418 176.300 -0.271 0.000 1.106 162 M CA 0.863 56.097 55.300 -0.110 0.000 1.086 162 M CB 0.475 33.023 32.600 -0.086 0.000 1.465 162 M HN 0.126 nan 8.290 nan 0.000 0.506 163 G N 0.230 108.915 108.800 -0.192 0.000 2.179 163 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 163 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 163 G C -0.034 174.753 174.900 -0.188 0.000 0.990 163 G CA -0.727 44.256 45.100 -0.195 0.000 0.646 163 G HN 0.386 nan 8.290 nan 0.000 0.517 164 F N 1.615 121.573 119.950 0.014 0.000 2.418 164 F HA 0.461 4.988 4.527 0.000 0.000 0.341 164 F C 1.246 177.001 175.800 -0.074 0.000 1.120 164 F CA -0.352 57.631 58.000 -0.028 0.000 1.232 164 F CB 0.791 39.796 39.000 0.009 0.000 1.175 164 F HN -0.195 nan 8.300 nan 0.000 0.569 165 K N 2.316 122.743 120.400 0.044 0.000 2.297 165 K HA 0.386 4.706 4.320 0.000 0.000 0.286 165 K C -0.924 175.643 176.600 -0.055 0.000 1.053 165 K CA -0.427 55.792 56.287 -0.114 0.000 0.940 165 K CB 1.284 33.504 32.500 -0.466 0.000 1.019 165 K HN 0.307 nan 8.250 nan 0.000 0.475 166 V N 3.138 123.039 119.914 -0.022 0.000 2.398 166 V HA 0.182 4.302 4.120 0.000 0.000 0.286 166 V C 0.112 176.131 176.094 -0.124 0.000 1.026 166 V CA -0.655 61.618 62.300 -0.044 0.000 0.868 166 V CB 1.706 33.537 31.823 0.012 0.000 0.982 166 V HN 0.748 nan 8.190 nan 0.000 0.443 167 T N 4.349 118.812 114.554 -0.152 0.000 2.867 167 T HA 0.603 4.953 4.350 0.000 0.000 0.282 167 T C -0.325 174.242 174.700 -0.220 0.000 1.000 167 T CA -0.306 61.654 62.100 -0.232 0.000 1.042 167 T CB 1.695 70.451 68.868 -0.187 0.000 0.973 167 T HN 0.367 nan 8.240 nan 0.000 0.465 168 V N 2.153 121.858 119.914 -0.348 0.000 2.513 168 V HA 0.896 5.016 4.120 0.000 0.000 0.299 168 V C -0.086 175.925 176.094 -0.139 0.000 1.035 168 V CA -0.622 61.530 62.300 -0.247 0.000 0.889 168 V CB 1.355 32.807 31.823 -0.618 0.000 0.988 168 V HN 1.128 nan 8.190 nan 0.000 0.440 169 A N 2.777 125.609 122.820 0.021 0.000 2.604 169 A HA 0.954 5.274 4.320 0.000 0.000 0.295 169 A C -0.169 177.606 177.584 0.319 0.000 1.067 169 A CA -0.185 51.827 52.037 -0.041 0.000 0.683 169 A CB 2.057 20.720 19.000 -0.563 0.000 1.281 169 A HN 2.092 nan 8.150 nan 0.000 0.407 170 G N -0.149 108.873 108.800 0.370 0.000 2.344 170 G HA2 0.540 4.500 3.960 0.000 0.000 0.252 170 G HA3 0.540 4.500 3.960 0.000 0.000 0.252 170 G C 1.030 176.202 174.900 0.452 0.000 1.415 170 G CA 0.788 46.163 45.100 0.458 0.000 1.224 170 G HN 2.731 nan 8.290 nan 0.000 0.616 171 G N -0.014 108.967 108.800 0.303 0.000 2.249 171 G HA2 -0.206 3.754 3.960 0.000 0.000 0.273 171 G HA3 -0.206 3.754 3.960 0.000 0.000 0.273 171 G C 0.682 175.786 174.900 0.339 0.000 1.036 171 G CA 0.581 45.845 45.100 0.274 0.000 0.824 171 G HN 1.418 nan 8.290 nan 0.000 0.504 172 L N 0.069 121.488 121.223 0.327 0.000 2.455 172 L HA 0.461 4.801 4.340 0.000 0.000 0.272 172 L C 1.006 178.069 176.870 0.322 0.000 1.174 172 L CA 0.402 55.421 54.840 0.299 0.000 0.869 172 L CB 0.825 43.006 42.059 0.203 0.000 1.130 172 L HN 0.420 nan 8.230 nan 0.000 0.474 173 A N 2.766 125.748 122.820 0.270 0.000 2.322 173 A HA 0.430 4.750 4.320 0.000 0.000 0.327 173 A C 0.456 178.039 177.584 -0.001 0.000 1.134 173 A CA -0.694 51.462 52.037 0.198 0.000 0.831 173 A CB 1.116 20.186 19.000 0.118 0.000 1.288 173 A HN 0.693 nan 8.150 nan 0.000 0.472 174 L N 0.220 121.247 121.223 -0.328 0.000 2.043 174 L HA -0.163 4.177 4.340 0.000 0.000 0.212 174 L C 1.842 178.541 176.870 -0.285 0.000 1.075 174 L CA 2.526 56.984 54.840 -0.636 0.000 0.752 174 L CB -0.628 41.089 42.059 -0.570 0.000 0.891 174 L HN 0.841 nan 8.230 nan 0.000 0.432 175 E N -0.390 119.724 120.200 -0.144 0.000 2.338 175 E HA -0.144 4.206 4.350 0.000 0.000 0.197 175 E C 1.713 178.289 176.600 -0.041 0.000 1.007 175 E CA 0.944 57.298 56.400 -0.077 0.000 0.849 175 E CB -0.267 29.412 29.700 -0.034 0.000 0.774 175 E HN 0.551 nan 8.360 nan 0.000 0.506 176 D N -0.161 120.231 120.400 -0.013 0.000 2.317 176 D HA -0.045 4.595 4.640 0.000 0.000 0.211 176 D C 1.737 178.068 176.300 0.052 0.000 0.966 176 D CA 0.343 54.356 54.000 0.021 0.000 0.876 176 D CB 0.063 40.900 40.800 0.062 0.000 0.927 176 D HN 0.233 nan 8.370 nan 0.000 0.519 177 L N 0.853 122.078 121.223 0.003 0.000 2.042 177 L HA -0.141 4.199 4.340 0.000 0.000 0.210 177 L C -0.484 176.488 176.870 0.170 0.000 1.076 177 L CA 1.287 56.158 54.840 0.053 0.000 0.749 177 L CB -1.591 40.414 42.059 -0.089 0.000 0.893 177 L HN 0.029 nan 8.230 nan 0.000 0.432 178 P HA -0.154 nan 4.420 nan 0.000 0.225 178 P C 1.808 179.048 177.300 -0.099 0.000 1.148 178 P CA 1.101 64.172 63.100 -0.048 0.000 0.779 178 P CB 0.038 31.694 31.700 -0.074 0.000 0.780 179 L N -2.446 118.653 121.223 -0.207 0.000 2.127 179 L HA -0.147 4.193 4.340 0.000 0.000 0.211 179 L C 1.556 178.129 176.870 -0.495 0.000 1.089 179 L CA 1.470 56.038 54.840 -0.453 0.000 0.757 179 L CB -0.715 40.863 42.059 -0.802 0.000 0.899 179 L HN -0.014 nan 8.230 nan 0.000 0.434 180 F N -1.007 119.021 119.950 0.130 0.000 2.727 180 F HA 0.154 4.681 4.527 0.000 0.000 0.302 180 F C 1.250 177.213 175.800 0.272 0.000 1.097 180 F CA -0.415 57.744 58.000 0.266 0.000 1.330 180 F CB -0.182 39.113 39.000 0.493 0.000 1.084 180 F HN -0.168 nan 8.300 nan 0.000 0.578 181 K N 0.797 121.240 120.400 0.072 0.000 2.524 181 K HA 0.175 4.495 4.320 0.000 0.000 0.279 181 K C 1.325 177.844 176.600 -0.135 0.000 0.993 181 K CA 1.186 57.297 56.287 -0.292 0.000 1.030 181 K CB 0.161 32.464 32.500 -0.328 0.000 0.891 181 K HN 0.462 nan 8.250 nan 0.000 0.488 182 G N 3.178 111.838 108.800 -0.232 0.000 2.176 182 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 182 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 182 G C 0.095 175.075 174.900 0.134 0.000 0.979 182 G CA 0.247 45.318 45.100 -0.049 0.000 0.641 182 G HN 0.571 nan 8.290 nan 0.000 0.530 183 I N 1.989 122.744 120.570 0.309 0.000 2.412 183 I HA 0.351 4.521 4.170 0.000 0.000 0.296 183 I C -1.838 174.543 176.117 0.440 0.000 0.987 183 I CA -2.606 58.887 61.300 0.321 0.000 1.180 183 I CB 2.081 40.267 38.000 0.311 0.000 1.340 183 I HN -0.160 nan 8.210 nan 0.000 0.455 184 P HA 0.140 nan 4.420 nan 0.000 0.226 184 P C -0.223 177.100 177.300 0.039 0.000 1.783 184 P CA -0.193 63.023 63.100 0.194 0.000 0.980 184 P CB -0.493 31.285 31.700 0.130 0.000 1.967 185 I N 1.529 122.062 120.570 -0.062 0.000 2.752 185 I HA -0.107 4.063 4.170 0.000 0.000 0.289 185 I C 2.169 178.081 176.117 -0.341 0.000 1.197 185 I CA 0.475 61.580 61.300 -0.325 0.000 1.432 185 I CB -0.564 36.997 38.000 -0.732 0.000 1.359 185 I HN 0.408 nan 8.210 nan 0.000 0.571 186 H N 6.033 124.893 119.070 -0.349 0.000 2.372 186 H HA 0.142 4.699 4.556 0.000 0.000 0.301 186 H C -0.338 174.814 175.328 -0.293 0.000 1.065 186 H CA 0.815 56.708 56.048 -0.258 0.000 1.364 186 H CB 0.919 30.569 29.762 -0.187 0.000 1.406 186 H HN 0.359 nan 8.280 nan 0.000 0.521 187 V N 0.783 120.423 119.914 -0.457 0.000 2.891 187 V HA 0.187 4.307 4.120 0.000 0.000 0.304 187 V C -1.360 174.390 176.094 -0.574 0.000 1.171 187 V CA -0.702 61.333 62.300 -0.442 0.000 0.943 187 V CB 2.107 33.762 31.823 -0.280 0.000 1.037 187 V HN 0.110 nan 8.190 nan 0.000 0.427 188 F N 3.921 123.703 119.950 -0.281 0.000 2.420 188 F HA 0.627 5.154 4.527 0.000 0.000 0.342 188 F C 0.347 175.986 175.800 -0.268 0.000 1.113 188 F CA -0.511 57.317 58.000 -0.287 0.000 1.059 188 F CB 1.479 40.322 39.000 -0.262 0.000 1.128 188 F HN 0.232 nan 8.300 nan 0.000 0.475 189 I N 3.373 123.896 120.570 -0.078 0.000 2.353 189 I HA 0.592 4.762 4.170 0.000 0.000 0.293 189 I C -0.201 175.814 176.117 -0.169 0.000 0.992 189 I CA -0.628 60.590 61.300 -0.136 0.000 1.268 189 I CB 1.364 39.281 38.000 -0.139 0.000 1.387 189 I HN 0.616 nan 8.210 nan 0.000 0.478 190 A N 4.202 126.863 122.820 -0.265 0.000 2.359 190 A HA 0.768 5.088 4.320 0.000 0.000 0.303 190 A C 0.164 177.648 177.584 -0.167 0.000 1.066 190 A CA -0.268 51.596 52.037 -0.289 0.000 0.730 190 A CB 1.486 20.063 19.000 -0.705 0.000 1.211 190 A HN 0.866 nan 8.150 nan 0.000 0.439 191 G N 0.713 109.472 108.800 -0.069 0.000 2.495 191 G HA2 0.145 4.105 3.960 0.000 0.000 0.219 191 G HA3 0.145 4.105 3.960 0.000 0.000 0.219 191 G C 1.146 176.041 174.900 -0.009 0.000 1.875 191 G CA 0.082 45.160 45.100 -0.037 0.000 0.757 191 G HN 0.653 nan 8.290 nan 0.000 0.682 192 R N 1.029 121.544 120.500 0.025 0.000 2.103 192 R HA -0.120 4.220 4.340 0.000 0.000 0.242 192 R C 2.913 179.248 176.300 0.058 0.000 1.142 192 R CA 1.985 58.110 56.100 0.041 0.000 0.960 192 R CB -0.361 29.973 30.300 0.056 0.000 0.858 192 R HN 0.478 nan 8.270 nan 0.000 0.439 193 S N -0.263 115.489 115.700 0.088 0.000 2.507 193 S HA -0.024 4.447 4.470 0.000 0.000 0.235 193 S C 1.777 176.470 174.600 0.154 0.000 0.988 193 S CA 0.711 59.001 58.200 0.150 0.000 0.944 193 S CB -0.139 63.218 63.200 0.261 0.000 0.762 193 S HN 0.242 nan 8.310 nan 0.000 0.526 194 I N 0.724 121.333 120.570 0.065 0.000 2.685 194 I HA 0.105 4.275 4.170 0.000 0.000 0.251 194 I C 2.880 179.013 176.117 0.025 0.000 1.102 194 I CA 0.132 61.457 61.300 0.041 0.000 1.442 194 I CB -0.098 37.876 38.000 -0.043 0.000 1.194 194 I HN 0.142 nan 8.210 nan 0.000 0.448 195 R N 0.921 121.426 120.500 0.007 0.000 2.096 195 R HA -0.145 4.195 4.340 0.000 0.000 0.235 195 R C 0.876 177.186 176.300 0.017 0.000 1.127 195 R CA 1.350 57.453 56.100 0.005 0.000 0.968 195 R CB -0.251 30.048 30.300 -0.003 0.000 0.861 195 R HN 0.359 nan 8.270 nan 0.000 0.440 196 D N 0.029 120.445 120.400 0.027 0.000 2.349 196 D HA 0.130 4.770 4.640 0.000 0.000 0.214 196 D C 0.093 176.414 176.300 0.035 0.000 1.063 196 D CA 0.076 54.094 54.000 0.029 0.000 0.847 196 D CB 0.319 41.138 40.800 0.031 0.000 0.933 196 D HN 0.143 nan 8.370 nan 0.000 0.513 197 A N 0.712 123.557 122.820 0.042 0.000 2.445 197 A HA 0.417 4.738 4.320 0.000 0.000 0.242 197 A C 1.677 179.281 177.584 0.032 0.000 1.075 197 A CA 0.353 52.417 52.037 0.044 0.000 0.777 197 A CB 0.592 19.627 19.000 0.057 0.000 1.013 197 A HN 0.145 nan 8.150 nan 0.000 0.493 198 A N 1.432 124.268 122.820 0.028 0.000 1.940 198 A HA 0.058 4.378 4.320 0.000 0.000 0.219 198 A C 1.538 179.135 177.584 0.022 0.000 1.176 198 A CA 2.098 54.148 52.037 0.022 0.000 0.631 198 A CB -0.299 18.712 19.000 0.018 0.000 0.814 198 A HN 1.420 nan 8.150 nan 0.000 0.446 199 S N -0.950 114.765 115.700 0.025 0.000 2.542 199 S HA 0.503 4.973 4.470 0.000 0.000 0.245 199 S C -2.133 172.486 174.600 0.032 0.000 1.325 199 S CA -1.407 56.808 58.200 0.024 0.000 1.176 199 S CB 0.948 64.160 63.200 0.021 0.000 1.045 199 S HN 0.057 nan 8.310 nan 0.000 0.481 200 P HA -0.123 nan 4.420 nan 0.000 0.217 200 P C 1.463 178.782 177.300 0.032 0.000 1.148 200 P CA 0.804 63.923 63.100 0.031 0.000 0.828 200 P CB 0.157 31.868 31.700 0.018 0.000 0.783 201 V N -0.026 119.903 119.914 0.025 0.000 2.307 201 V HA -0.233 3.887 4.120 0.000 0.000 0.245 201 V C 2.471 178.585 176.094 0.033 0.000 1.045 201 V CA 1.908 64.222 62.300 0.023 0.000 1.024 201 V CB -1.101 30.733 31.823 0.018 0.000 0.651 201 V HN 0.196 nan 8.190 nan 0.000 0.449 202 E N 0.206 120.425 120.200 0.032 0.000 2.110 202 E HA -0.224 4.127 4.350 0.000 0.000 0.193 202 E C 2.236 178.867 176.600 0.050 0.000 0.988 202 E CA 1.324 57.743 56.400 0.032 0.000 0.804 202 E CB -0.188 29.524 29.700 0.021 0.000 0.745 202 E HN 0.562 nan 8.360 nan 0.000 0.458 203 A N 1.203 124.066 122.820 0.072 0.000 1.877 203 A HA -0.117 4.203 4.320 0.000 0.000 0.216 203 A C 2.387 180.115 177.584 0.241 0.000 1.186 203 A CA 1.873 53.991 52.037 0.135 0.000 0.620 203 A CB -0.768 18.322 19.000 0.150 0.000 0.822 203 A HN 0.409 nan 8.150 nan 0.000 0.443 204 A N -0.356 122.561 122.820 0.160 0.000 1.898 204 A HA -0.134 4.186 4.320 0.000 0.000 0.216 204 A C 2.240 179.909 177.584 0.142 0.000 1.181 204 A CA 1.455 53.579 52.037 0.144 0.000 0.620 204 A CB -0.457 18.563 19.000 0.034 0.000 0.819 204 A HN 0.536 nan 8.150 nan 0.000 0.442 205 R N -0.604 119.948 120.500 0.087 0.000 2.096 205 R HA -0.150 4.190 4.340 0.000 0.000 0.235 205 R C 2.441 178.779 176.300 0.063 0.000 1.127 205 R CA 1.662 57.800 56.100 0.063 0.000 0.968 205 R CB -0.307 30.015 30.300 0.038 0.000 0.861 205 R HN 0.684 nan 8.270 nan 0.000 0.440 206 Q N -0.509 119.321 119.800 0.050 0.000 2.119 206 Q HA -0.133 4.207 4.340 0.000 0.000 0.201 206 Q C 1.798 177.773 176.000 -0.041 0.000 0.972 206 Q CA 1.399 57.191 55.803 -0.019 0.000 0.847 206 Q CB -0.088 28.601 28.738 -0.082 0.000 0.903 206 Q HN 0.280 nan 8.270 nan 0.000 0.433 207 F N 1.162 121.096 119.950 -0.028 0.000 2.102 207 F HA -0.200 4.327 4.527 0.000 0.000 0.298 207 F C 2.299 178.081 175.800 -0.030 0.000 1.105 207 F CA 1.281 59.252 58.000 -0.049 0.000 1.239 207 F CB 0.033 38.996 39.000 -0.061 0.000 0.991 207 F HN -0.066 nan 8.300 nan 0.000 0.474 208 K N -0.268 120.238 120.400 0.176 0.000 2.097 208 K HA -0.163 4.157 4.320 0.000 0.000 0.205 208 K C 2.216 178.868 176.600 0.087 0.000 1.050 208 K CA 0.965 57.318 56.287 0.110 0.000 0.938 208 K CB -0.270 32.274 32.500 0.074 0.000 0.718 208 K HN 0.168 nan 8.250 nan 0.000 0.442 209 R N 0.728 121.266 120.500 0.063 0.000 2.083 209 R HA -0.151 4.189 4.340 0.000 0.000 0.237 209 R C 2.500 178.831 176.300 0.051 0.000 1.137 209 R CA 1.969 58.095 56.100 0.045 0.000 0.951 209 R CB -0.307 30.004 30.300 0.019 0.000 0.851 209 R HN 0.040 nan 8.270 nan 0.000 0.434 210 S N -0.077 115.642 115.700 0.033 0.000 2.368 210 S HA -0.073 4.397 4.470 0.000 0.000 0.224 210 S C 1.931 176.621 174.600 0.149 0.000 1.029 210 S CA 1.187 59.408 58.200 0.035 0.000 0.988 210 S CB -0.177 62.991 63.200 -0.053 0.000 0.838 210 S HN 0.357 nan 8.310 nan 0.000 0.462 211 I N 1.619 122.304 120.570 0.192 0.000 2.226 211 I HA -0.178 3.992 4.170 0.000 0.000 0.245 211 I C 2.759 179.098 176.117 0.369 0.000 1.100 211 I CA 1.189 62.697 61.300 0.348 0.000 1.374 211 I CB -0.465 37.636 38.000 0.168 0.000 1.057 211 I HN 0.381 nan 8.210 nan 0.000 0.413 212 A N -0.063 122.881 122.820 0.207 0.000 1.933 212 A HA -0.248 4.072 4.320 0.000 0.000 0.218 212 A C 2.350 180.026 177.584 0.153 0.000 1.175 212 A CA 1.771 53.910 52.037 0.169 0.000 0.628 212 A CB -0.552 18.510 19.000 0.104 0.000 0.814 212 A HN 0.502 nan 8.150 nan 0.000 0.444 213 E N -0.117 120.155 120.200 0.120 0.000 2.047 213 E HA -0.117 4.233 4.350 0.000 0.000 0.191 213 E C 1.860 178.484 176.600 0.040 0.000 0.987 213 E CA 1.040 57.478 56.400 0.063 0.000 0.799 213 E CB -0.152 29.567 29.700 0.031 0.000 0.752 213 E HN 0.624 nan 8.360 nan 0.000 0.449 214 L N -0.298 120.966 121.223 0.068 0.000 2.240 214 L HA 0.012 4.353 4.340 0.000 0.000 0.211 214 L C 1.415 178.098 176.870 -0.311 0.000 1.106 214 L CA 0.313 55.052 54.840 -0.168 0.000 0.793 214 L CB -0.091 41.785 42.059 -0.306 0.000 0.927 214 L HN 0.184 nan 8.230 nan 0.000 0.446 215 W N 0.000 121.338 121.300 0.063 0.000 2.388 215 W HA 0.000 4.660 4.660 0.000 0.000 0.303 215 W CA 0.000 57.387 57.345 0.070 0.000 1.226 215 W CB 0.000 29.518 29.460 0.097 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535