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 1ryp_1_R DATA FIRST_RESID 3 DATA SEQUENCE GYDRALSIFS PDGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTRITPS KVSKIDSHVV LSFSGLNADS RILIEKARVE AQSHRLTLED DATA SEQUENCE PVTVEYLTRY VAGVQQRYTQ SGGVRPFGVS TLIAGFDPRD DEPKLYQTEP DATA SEQUENCE SGIYSSWSAQ TIGRNSKTVR EFLEKNYDRK EPPATVEECV KLTVRSLLEV DATA SEQUENCE VQTGAKNIEI TVVKPDSDIV ALSSEEINQY VTQIEQEKQE Q 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.934 174.900 0.056 0.000 0.946 3 G CA 0.000 45.126 45.100 0.043 0.000 0.502 4 Y N 3.888 124.176 120.300 -0.020 0.000 2.650 4 Y HA 0.387 4.937 4.550 -0.000 0.000 0.342 4 Y C 0.287 176.169 175.900 -0.032 0.000 1.110 4 Y CA 0.291 58.378 58.100 -0.023 0.000 1.438 4 Y CB 0.783 39.231 38.460 -0.021 0.000 1.181 4 Y HN 0.247 nan 8.280 nan 0.000 0.526 5 D N 4.765 124.880 120.400 -0.476 0.000 2.760 5 D HA 0.070 4.710 4.640 -0.000 0.000 0.314 5 D C -0.087 175.962 176.300 -0.418 0.000 1.464 5 D CA -0.419 53.371 54.000 -0.350 0.000 0.797 5 D CB -0.092 40.602 40.800 -0.177 0.000 1.149 5 D HN 0.337 nan 8.370 nan 0.000 0.455 6 R N 0.935 121.005 120.500 -0.716 0.000 2.537 6 R HA 0.375 4.715 4.340 -0.000 0.000 0.280 6 R C -0.157 176.010 176.300 -0.222 0.000 1.058 6 R CA -0.043 55.807 56.100 -0.416 0.000 1.057 6 R CB 0.888 30.952 30.300 -0.394 0.000 0.973 6 R HN 0.248 nan 8.270 nan 0.000 0.438 7 A N 6.282 129.019 122.820 -0.139 0.000 2.475 7 A HA 0.121 4.441 4.320 -0.000 0.000 0.293 7 A C 1.299 178.843 177.584 -0.067 0.000 1.252 7 A CA -0.109 51.869 52.037 -0.098 0.000 0.920 7 A CB -0.100 18.851 19.000 -0.082 0.000 1.125 7 A HN 0.838 nan 8.150 nan 0.000 0.528 8 L N 1.694 122.886 121.223 -0.051 0.000 2.249 8 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 8 L C 0.790 177.633 176.870 -0.045 0.000 1.090 8 L CA 0.517 55.347 54.840 -0.015 0.000 0.802 8 L CB 0.051 42.125 42.059 0.025 0.000 0.947 8 L HN 0.532 nan 8.230 nan 0.000 0.453 9 S N 1.777 117.426 115.700 -0.086 0.000 2.423 9 S HA 0.583 5.053 4.470 -0.000 0.000 0.317 9 S C -0.193 174.279 174.600 -0.213 0.000 1.065 9 S CA -0.469 57.647 58.200 -0.141 0.000 1.111 9 S CB 0.509 63.623 63.200 -0.144 0.000 0.968 9 S HN 0.182 nan 8.310 nan 0.000 0.474 10 I N -1.296 119.137 120.570 -0.228 0.000 2.969 10 I HA 0.699 4.869 4.170 -0.000 0.000 0.307 10 I C -1.153 174.787 176.117 -0.297 0.000 1.149 10 I CA -1.398 59.751 61.300 -0.251 0.000 1.008 10 I CB 1.254 39.191 38.000 -0.104 0.000 1.232 10 I HN 0.192 nan 8.210 nan 0.000 0.435 11 F N 2.172 122.044 119.950 -0.129 0.000 2.418 11 F HA 0.446 4.973 4.527 -0.000 0.000 0.341 11 F C 1.180 176.848 175.800 -0.220 0.000 1.120 11 F CA 0.122 58.019 58.000 -0.171 0.000 1.232 11 F CB 1.239 40.170 39.000 -0.114 0.000 1.175 11 F HN 0.663 nan 8.300 nan 0.000 0.569 12 S N 1.802 117.417 115.700 -0.143 0.000 2.718 12 S HA 0.479 4.949 4.470 -0.000 0.000 0.300 12 S C -2.057 172.488 174.600 -0.091 0.000 1.117 12 S CA -1.430 56.628 58.200 -0.238 0.000 1.002 12 S CB 1.668 64.448 63.200 -0.701 0.000 1.092 12 S HN 0.339 nan 8.310 nan 0.000 0.542 13 P HA -0.197 nan 4.420 nan 0.000 0.219 13 P C 0.687 177.978 177.300 -0.016 0.000 1.151 13 P CA 1.680 64.768 63.100 -0.019 0.000 0.850 13 P CB -0.134 31.568 31.700 0.003 0.000 0.784 14 D N -2.882 117.512 120.400 -0.010 0.000 2.339 14 D HA 0.078 4.718 4.640 -0.000 0.000 0.217 14 D C 1.201 177.562 176.300 0.101 0.000 1.050 14 D CA 0.793 54.808 54.000 0.025 0.000 0.856 14 D CB -0.402 40.396 40.800 -0.003 0.000 0.922 14 D HN 0.245 nan 8.370 nan 0.000 0.518 15 G N 0.671 109.518 108.800 0.079 0.000 2.132 15 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.228 15 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.228 15 G C -0.231 174.807 174.900 0.230 0.000 1.000 15 G CA -0.273 44.890 45.100 0.105 0.000 0.693 15 G HN 0.551 nan 8.290 nan 0.000 0.515 16 H N -0.973 118.093 119.070 -0.007 0.000 2.529 16 H HA 0.545 5.101 4.556 0.000 0.000 0.348 16 H C -0.014 175.204 175.328 -0.183 0.000 1.152 16 H CA -0.687 55.337 56.048 -0.039 0.000 1.202 16 H CB 1.818 31.566 29.762 -0.023 0.000 1.562 16 H HN 0.118 nan 8.280 nan 0.000 0.515 17 I N 3.742 124.259 120.570 -0.088 0.000 2.347 17 I HA -0.043 4.127 4.170 -0.000 0.000 0.283 17 I C 0.527 176.584 176.117 -0.101 0.000 1.058 17 I CA -0.368 60.802 61.300 -0.216 0.000 1.202 17 I CB 0.379 38.210 38.000 -0.282 0.000 1.386 17 I HN 0.494 nan 8.210 nan 0.000 0.475 18 F N 3.019 122.838 119.950 -0.218 0.000 2.043 18 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 18 F C 2.499 177.880 175.800 -0.699 0.000 1.118 18 F CA 1.505 59.184 58.000 -0.536 0.000 1.202 18 F CB -0.655 37.984 39.000 -0.602 0.000 0.965 18 F HN 0.507 nan 8.300 nan 0.000 0.482 19 Q N 0.032 119.698 119.800 -0.224 0.000 2.197 19 Q HA -0.154 4.186 4.340 -0.000 0.000 0.207 19 Q C 2.502 178.474 176.000 -0.046 0.000 0.984 19 Q CA 1.360 57.084 55.803 -0.131 0.000 0.869 19 Q CB -0.933 27.773 28.738 -0.052 0.000 0.906 19 Q HN 0.334 nan 8.270 nan 0.000 0.426 20 V N 0.171 120.057 119.914 -0.048 0.000 2.591 20 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 20 V C 2.056 178.184 176.094 0.056 0.000 1.053 20 V CA 1.449 63.752 62.300 0.006 0.000 1.068 20 V CB -0.279 31.532 31.823 -0.019 0.000 0.689 20 V HN 0.260 nan 8.190 nan 0.000 0.462 21 E N -0.666 119.572 120.200 0.063 0.000 2.107 21 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 21 E C 2.054 178.826 176.600 0.287 0.000 0.982 21 E CA 0.996 57.499 56.400 0.171 0.000 0.809 21 E CB -0.060 29.794 29.700 0.257 0.000 0.756 21 E HN 0.637 nan 8.360 nan 0.000 0.459 22 Y N -0.387 119.968 120.300 0.091 0.000 2.509 22 Y HA 0.102 4.652 4.550 -0.000 0.000 0.293 22 Y C 2.003 177.928 175.900 0.042 0.000 1.133 22 Y CA 0.530 58.658 58.100 0.047 0.000 1.283 22 Y CB -0.948 37.529 38.460 0.028 0.000 1.001 22 Y HN 0.092 nan 8.280 nan 0.000 0.555 23 A N -0.078 122.860 122.820 0.196 0.000 1.929 23 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 23 A C 2.325 179.978 177.584 0.115 0.000 1.176 23 A CA 0.829 52.944 52.037 0.129 0.000 0.628 23 A CB -0.929 18.131 19.000 0.100 0.000 0.816 23 A HN 0.408 nan 8.150 nan 0.000 0.444 24 L N -0.394 120.901 121.223 0.120 0.000 2.083 24 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 24 L C 2.531 179.452 176.870 0.083 0.000 1.083 24 L CA 1.107 56.005 54.840 0.097 0.000 0.752 24 L CB -0.368 41.751 42.059 0.100 0.000 0.899 24 L HN 0.356 nan 8.230 nan 0.000 0.433 25 E N -0.021 120.238 120.200 0.097 0.000 2.106 25 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 25 E C 2.227 178.851 176.600 0.040 0.000 0.984 25 E CA 1.280 57.714 56.400 0.057 0.000 0.806 25 E CB -0.123 29.598 29.700 0.035 0.000 0.750 25 E HN 0.470 nan 8.360 nan 0.000 0.458 26 A N 0.749 123.603 122.820 0.056 0.000 2.014 26 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 26 A C 2.515 180.129 177.584 0.051 0.000 1.163 26 A CA 0.824 52.890 52.037 0.048 0.000 0.652 26 A CB -0.266 18.770 19.000 0.061 0.000 0.808 26 A HN 0.116 nan 8.150 nan 0.000 0.449 27 V N 0.274 120.222 119.914 0.057 0.000 2.379 27 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 27 V C 2.289 178.395 176.094 0.020 0.000 1.044 27 V CA 2.069 64.399 62.300 0.050 0.000 1.036 27 V CB -0.623 31.231 31.823 0.052 0.000 0.664 27 V HN 0.518 nan 8.190 nan 0.000 0.453 28 K N 0.179 120.590 120.400 0.017 0.000 2.211 28 K HA -0.209 4.111 4.320 -0.000 0.000 0.204 28 K C 2.234 178.829 176.600 -0.007 0.000 1.047 28 K CA 1.358 57.646 56.287 0.001 0.000 0.935 28 K CB -0.220 32.284 32.500 0.007 0.000 0.728 28 K HN 0.352 nan 8.250 nan 0.000 0.452 29 R N 1.167 121.667 120.500 -0.001 0.000 2.297 29 R HA 0.008 4.348 4.340 -0.000 0.000 0.197 29 R C 0.552 176.846 176.300 -0.011 0.000 0.943 29 R CA 0.153 56.249 56.100 -0.007 0.000 1.038 29 R CB 0.194 30.492 30.300 -0.002 0.000 0.957 29 R HN 0.069 nan 8.270 nan 0.000 0.484 30 G N 0.390 109.183 108.800 -0.011 0.000 2.528 30 G HA2 0.183 4.143 3.960 -0.000 0.000 0.289 30 G HA3 0.183 4.143 3.960 -0.000 0.000 0.289 30 G C -0.394 174.466 174.900 -0.068 0.000 1.192 30 G CA -0.262 44.821 45.100 -0.029 0.000 0.921 30 G HN 0.315 nan 8.290 nan 0.000 0.512 31 T N -2.443 112.051 114.554 -0.101 0.000 2.906 31 T HA 0.121 4.471 4.350 -0.000 0.000 0.320 31 T C 0.701 175.320 174.700 -0.135 0.000 1.088 31 T CA -0.510 61.521 62.100 -0.116 0.000 1.120 31 T CB 0.575 69.363 68.868 -0.134 0.000 1.000 31 T HN 0.638 nan 8.240 nan 0.000 0.550 32 C N 2.546 121.777 119.300 -0.114 0.000 2.652 32 C HA 0.683 5.143 4.460 -0.000 0.000 0.412 32 C C 0.584 175.492 174.990 -0.136 0.000 1.294 32 C CA 0.249 59.199 59.018 -0.114 0.000 2.127 32 C CB -1.347 26.337 27.740 -0.093 0.000 2.691 32 C HN 1.210 nan 8.230 nan 0.000 0.615 33 A N 4.355 127.093 122.820 -0.137 0.000 2.475 33 A HA 0.794 5.114 4.320 -0.000 0.000 0.301 33 A C -0.996 176.514 177.584 -0.124 0.000 1.059 33 A CA -0.418 51.535 52.037 -0.140 0.000 0.710 33 A CB 1.604 20.505 19.000 -0.165 0.000 1.288 33 A HN 1.650 nan 8.150 nan 0.000 0.408 34 V N 0.474 120.324 119.914 -0.107 0.000 3.049 34 V HA 0.941 5.061 4.120 -0.000 0.000 0.309 34 V C -0.271 175.772 176.094 -0.085 0.000 1.148 34 V CA 0.436 62.675 62.300 -0.101 0.000 0.990 34 V CB 2.366 34.145 31.823 -0.074 0.000 1.039 34 V HN 1.879 nan 8.190 nan 0.000 0.430 35 G N 3.234 111.981 108.800 -0.089 0.000 2.740 35 G HA2 0.686 4.646 3.960 -0.000 0.000 0.296 35 G HA3 0.686 4.646 3.960 -0.000 0.000 0.296 35 G C -1.356 173.505 174.900 -0.066 0.000 1.439 35 G CA 0.043 45.106 45.100 -0.063 0.000 1.066 35 G HN 1.653 nan 8.290 nan 0.000 0.527 36 V N -0.289 119.608 119.914 -0.028 0.000 2.876 36 V HA 0.923 5.043 4.120 -0.000 0.000 0.312 36 V C -0.663 175.459 176.094 0.048 0.000 1.085 36 V CA -1.295 60.992 62.300 -0.023 0.000 0.945 36 V CB 1.971 33.830 31.823 0.060 0.000 1.017 36 V HN 1.004 nan 8.190 nan 0.000 0.428 37 K N 3.242 123.690 120.400 0.079 0.000 2.207 37 K HA 0.863 5.183 4.320 -0.000 0.000 0.255 37 K C 0.213 176.944 176.600 0.218 0.000 0.941 37 K CA -0.204 56.152 56.287 0.115 0.000 0.825 37 K CB 2.136 34.653 32.500 0.029 0.000 1.119 37 K HN 1.016 nan 8.250 nan 0.000 0.430 38 G N 1.286 110.183 108.800 0.161 0.000 2.582 38 G HA2 0.050 4.010 3.960 -0.000 0.000 0.232 38 G HA3 0.050 4.010 3.960 -0.000 0.000 0.232 38 G C 0.155 175.131 174.900 0.127 0.000 1.458 38 G CA -0.530 44.654 45.100 0.141 0.000 1.062 38 G HN 0.743 nan 8.290 nan 0.000 0.566 39 K N -0.149 120.313 120.400 0.104 0.000 2.314 39 K HA 0.031 4.351 4.320 -0.000 0.000 0.198 39 K C 0.457 177.141 176.600 0.140 0.000 1.045 39 K CA 0.935 57.280 56.287 0.097 0.000 0.988 39 K CB -0.038 32.498 32.500 0.061 0.000 0.783 39 K HN 0.632 nan 8.250 nan 0.000 0.484 40 N N 0.234 119.034 118.700 0.167 0.000 2.595 40 N HA 0.100 4.840 4.740 -0.000 0.000 0.291 40 N C -0.747 174.932 175.510 0.282 0.000 1.706 40 N CA -0.355 52.822 53.050 0.212 0.000 0.867 40 N CB -0.138 38.406 38.487 0.096 0.000 1.414 40 N HN 0.198 nan 8.380 nan 0.000 0.492 41 C N -2.684 116.855 119.300 0.398 0.000 3.165 41 C HA 0.746 5.206 4.460 -0.000 0.000 0.345 41 C C -1.474 173.670 174.990 0.257 0.000 1.367 41 C CA -0.692 58.573 59.018 0.413 0.000 1.205 41 C CB 1.305 29.172 27.740 0.211 0.000 1.447 41 C HN -0.007 nan 8.230 nan 0.000 0.451 42 V N 1.050 121.081 119.914 0.194 0.000 2.711 42 V HA 0.676 4.796 4.120 -0.000 0.000 0.304 42 V C -0.578 175.561 176.094 0.074 0.000 1.097 42 V CA -0.294 62.051 62.300 0.074 0.000 0.906 42 V CB 1.673 33.481 31.823 -0.024 0.000 1.015 42 V HN 0.957 nan 8.190 nan 0.000 0.427 43 V N 5.761 125.703 119.914 0.046 0.000 2.581 43 V HA 0.588 4.708 4.120 -0.000 0.000 0.303 43 V C -0.400 175.692 176.094 -0.003 0.000 1.041 43 V CA -0.652 61.661 62.300 0.022 0.000 0.907 43 V CB 1.985 33.811 31.823 0.005 0.000 0.994 43 V HN 0.645 nan 8.190 nan 0.000 0.442 44 L N 3.847 125.063 121.223 -0.013 0.000 2.343 44 L HA 0.748 5.088 4.340 -0.000 0.000 0.278 44 L C 0.464 177.307 176.870 -0.045 0.000 0.996 44 L CA -0.298 54.524 54.840 -0.029 0.000 0.831 44 L CB 1.753 43.800 42.059 -0.020 0.000 1.232 44 L HN 0.804 nan 8.230 nan 0.000 0.413 45 G N 1.893 110.658 108.800 -0.059 0.000 2.400 45 G HA2 0.637 4.597 3.960 -0.000 0.000 0.333 45 G HA3 0.637 4.597 3.960 -0.000 0.000 0.333 45 G C -1.066 173.784 174.900 -0.083 0.000 1.143 45 G CA -0.280 44.778 45.100 -0.070 0.000 0.914 45 G HN 0.627 nan 8.290 nan 0.000 0.480 46 C N 1.028 120.276 119.300 -0.086 0.000 2.686 46 C HA 0.551 5.011 4.460 -0.000 0.000 0.318 46 C C -0.004 174.929 174.990 -0.094 0.000 1.160 46 C CA -1.078 57.875 59.018 -0.107 0.000 1.396 46 C CB 1.203 28.868 27.740 -0.124 0.000 1.924 46 C HN 0.963 nan 8.230 nan 0.000 0.471 47 E N 1.981 122.121 120.200 -0.100 0.000 2.313 47 E HA 0.547 4.897 4.350 -0.000 0.000 0.272 47 E C -0.632 175.919 176.600 -0.082 0.000 1.038 47 E CA -0.496 55.855 56.400 -0.082 0.000 0.863 47 E CB 0.958 30.611 29.700 -0.079 0.000 1.060 47 E HN 0.555 nan 8.360 nan 0.000 0.402 48 R N 2.009 122.471 120.500 -0.062 0.000 2.297 48 R HA 0.194 4.534 4.340 -0.000 0.000 0.308 48 R C 0.103 176.375 176.300 -0.047 0.000 1.029 48 R CA -0.783 55.285 56.100 -0.054 0.000 0.929 48 R CB 1.025 31.301 30.300 -0.039 0.000 1.046 48 R HN 0.524 nan 8.270 nan 0.000 0.461 49 R N 1.886 122.358 120.500 -0.045 0.000 2.561 49 R HA -0.065 4.275 4.340 -0.000 0.000 0.347 49 R C -0.384 175.901 176.300 -0.025 0.000 0.916 49 R CA 0.547 56.627 56.100 -0.035 0.000 1.063 49 R CB 0.298 30.583 30.300 -0.026 0.000 0.916 49 R HN 0.529 nan 8.270 nan 0.000 0.410 50 S N 2.530 118.214 115.700 -0.025 0.000 2.583 50 S HA 0.030 4.500 4.470 -0.000 0.000 0.239 50 S C 0.967 175.557 174.600 -0.016 0.000 0.966 50 S CA -0.234 57.954 58.200 -0.020 0.000 0.973 50 S CB 0.636 63.823 63.200 -0.022 0.000 0.794 50 S HN 0.669 nan 8.310 nan 0.000 0.463 51 T N 1.998 116.543 114.554 -0.015 0.000 2.867 51 T HA 0.112 4.462 4.350 -0.000 0.000 0.268 51 T C 0.290 174.985 174.700 -0.009 0.000 1.057 51 T CA 0.900 62.992 62.100 -0.012 0.000 1.136 51 T CB 0.069 68.931 68.868 -0.010 0.000 0.874 51 T HN 0.151 nan 8.240 nan 0.000 0.466 52 L N 0.703 121.922 121.223 -0.008 0.000 2.422 52 L HA 0.629 4.969 4.340 -0.000 0.000 0.264 52 L C -0.482 176.384 176.870 -0.006 0.000 0.984 52 L CA -0.881 53.955 54.840 -0.006 0.000 0.819 52 L CB 2.092 44.149 42.059 -0.004 0.000 1.330 52 L HN -0.100 nan 8.230 nan 0.000 0.410 53 K N 3.018 123.415 120.400 -0.005 0.000 2.498 53 K HA 0.628 4.948 4.320 -0.000 0.000 0.254 53 K C -0.974 175.624 176.600 -0.003 0.000 0.933 53 K CA -0.506 55.778 56.287 -0.005 0.000 0.806 53 K CB 2.351 34.847 32.500 -0.007 0.000 1.301 53 K HN 0.437 nan 8.250 nan 0.000 0.432 54 L N 2.149 123.370 121.223 -0.002 0.000 0.972 54 L HA -0.045 4.295 4.340 -0.000 0.000 0.500 54 L C -0.846 176.024 176.870 -0.000 0.000 0.802 54 L CA 0.515 55.355 54.840 -0.001 0.000 1.730 54 L CB -0.877 41.181 42.059 -0.001 0.000 1.349 54 L HN 0.725 nan 8.230 nan 0.000 0.340 55 Q N 0.017 119.817 119.800 0.000 0.000 2.396 55 Q HA 0.290 4.630 4.340 -0.000 0.000 0.221 55 Q C -0.279 175.722 176.000 0.002 0.000 1.025 55 Q CA -0.039 55.765 55.803 0.002 0.000 0.946 55 Q CB 0.788 29.526 28.738 0.001 0.000 1.224 55 Q HN 0.185 nan 8.270 nan 0.000 0.539 56 D N 0.472 120.875 120.400 0.004 0.000 2.485 56 D HA 0.080 4.720 4.640 -0.000 0.000 0.229 56 D C 0.503 176.807 176.300 0.005 0.000 1.101 56 D CA -0.229 53.774 54.000 0.004 0.000 0.906 56 D CB 0.801 41.604 40.800 0.005 0.000 1.019 56 D HN 0.555 nan 8.370 nan 0.000 0.516 57 T N 1.507 116.064 114.554 0.005 0.000 2.822 57 T HA -0.232 4.118 4.350 -0.000 0.000 0.270 57 T C 1.802 176.506 174.700 0.007 0.000 1.064 57 T CA 0.927 63.030 62.100 0.005 0.000 1.131 57 T CB -0.027 68.843 68.868 0.003 0.000 0.858 57 T HN 0.368 nan 8.240 nan 0.000 0.483 58 R N 1.304 121.809 120.500 0.007 0.000 2.080 58 R HA -0.017 4.323 4.340 -0.000 0.000 0.236 58 R C 2.764 179.070 176.300 0.010 0.000 1.137 58 R CA 1.994 58.099 56.100 0.008 0.000 0.943 58 R CB -0.797 29.508 30.300 0.008 0.000 0.846 58 R HN 0.633 nan 8.270 nan 0.000 0.431 59 I N -1.594 118.982 120.570 0.010 0.000 2.364 59 I HA 0.067 4.237 4.170 -0.000 0.000 0.241 59 I C 0.515 176.640 176.117 0.015 0.000 1.082 59 I CA 0.185 61.492 61.300 0.012 0.000 1.401 59 I CB -0.971 37.036 38.000 0.010 0.000 1.126 59 I HN -0.169 nan 8.210 nan 0.000 0.429 60 T N 5.683 120.246 114.554 0.015 0.000 2.588 60 T HA -0.020 4.330 4.350 -0.000 0.000 0.236 60 T C -2.124 172.591 174.700 0.025 0.000 1.027 60 T CA -0.277 61.834 62.100 0.019 0.000 1.167 60 T CB -0.713 68.165 68.868 0.016 0.000 1.014 60 T HN 0.400 nan 8.240 nan 0.000 0.476 61 P HA 0.015 nan 4.420 nan 0.000 0.256 61 P C 0.223 177.557 177.300 0.057 0.000 1.173 61 P CA -0.083 63.044 63.100 0.046 0.000 0.768 61 P CB 0.092 31.824 31.700 0.054 0.000 0.758 62 S N 2.616 118.346 115.700 0.049 0.000 2.580 62 S HA 0.091 4.561 4.470 -0.000 0.000 0.266 62 S C 1.150 175.795 174.600 0.075 0.000 1.354 62 S CA -0.361 57.865 58.200 0.043 0.000 1.008 62 S CB 1.052 64.270 63.200 0.031 0.000 0.898 62 S HN 0.308 nan 8.310 nan 0.000 0.555 63 K N -0.196 120.224 120.400 0.035 0.000 2.361 63 K HA 0.289 4.609 4.320 -0.000 0.000 0.196 63 K C -0.343 176.287 176.600 0.050 0.000 1.039 63 K CA 0.221 56.515 56.287 0.011 0.000 1.001 63 K CB 0.098 32.514 32.500 -0.141 0.000 0.795 63 K HN 0.531 nan 8.250 nan 0.000 0.495 64 V N 1.002 120.941 119.914 0.040 0.000 2.417 64 V HA 0.364 4.484 4.120 -0.000 0.000 0.291 64 V C -0.630 175.498 176.094 0.057 0.000 1.024 64 V CA -0.741 61.586 62.300 0.045 0.000 0.861 64 V CB 1.682 33.514 31.823 0.015 0.000 0.985 64 V HN 0.011 nan 8.190 nan 0.000 0.436 65 S N 3.809 119.547 115.700 0.063 0.000 2.513 65 S HA 0.502 4.972 4.470 -0.000 0.000 0.299 65 S C -0.453 174.160 174.600 0.022 0.000 1.087 65 S CA -0.870 57.356 58.200 0.042 0.000 1.012 65 S CB 1.679 64.904 63.200 0.041 0.000 1.044 65 S HN 0.643 nan 8.310 nan 0.000 0.485 66 K N 2.292 122.701 120.400 0.015 0.000 2.349 66 K HA 0.267 4.587 4.320 -0.000 0.000 0.288 66 K C 0.381 176.976 176.600 -0.009 0.000 1.058 66 K CA -0.309 55.980 56.287 0.004 0.000 0.953 66 K CB 0.357 32.865 32.500 0.013 0.000 0.997 66 K HN 0.434 nan 8.250 nan 0.000 0.477 67 I N 1.336 121.887 120.570 -0.032 0.000 2.731 67 I HA 0.035 4.205 4.170 -0.000 0.000 0.260 67 I C 0.697 176.791 176.117 -0.038 0.000 1.138 67 I CA 0.967 62.243 61.300 -0.039 0.000 1.461 67 I CB -0.413 37.552 38.000 -0.058 0.000 1.128 67 I HN 0.657 nan 8.210 nan 0.000 0.438 68 D N -1.226 119.139 120.400 -0.057 0.000 2.677 68 D HA 0.122 4.762 4.640 -0.000 0.000 0.298 68 D C 0.802 177.122 176.300 0.034 0.000 1.250 68 D CA 0.257 54.257 54.000 0.001 0.000 0.888 68 D CB 1.479 42.294 40.800 0.026 0.000 1.397 68 D HN -0.087 nan 8.370 nan 0.000 0.461 69 S N -0.215 115.570 115.700 0.142 0.000 2.500 69 S HA -0.189 4.281 4.470 -0.000 0.000 0.239 69 S C 1.195 175.912 174.600 0.195 0.000 0.989 69 S CA 1.463 59.749 58.200 0.144 0.000 0.951 69 S CB -0.538 62.739 63.200 0.129 0.000 0.759 69 S HN 0.617 nan 8.310 nan 0.000 0.523 70 H N -1.134 117.966 119.070 0.051 0.000 3.078 70 H HA 0.588 5.144 4.556 0.000 0.000 0.263 70 H C -0.447 174.947 175.328 0.110 0.000 1.177 70 H CA -0.383 55.718 56.048 0.088 0.000 1.128 70 H CB -0.286 29.529 29.762 0.089 0.000 1.623 70 H HN 0.297 nan 8.280 nan 0.000 0.592 71 V N 1.777 121.512 119.914 -0.298 0.000 2.808 71 V HA 0.480 4.600 4.120 -0.000 0.000 0.308 71 V C -0.143 175.890 176.094 -0.101 0.000 1.099 71 V CA -0.853 61.312 62.300 -0.225 0.000 0.920 71 V CB 2.236 33.837 31.823 -0.369 0.000 1.014 71 V HN 0.263 nan 8.190 nan 0.000 0.425 72 V N 2.238 122.129 119.914 -0.039 0.000 3.074 72 V HA 0.860 4.980 4.120 -0.000 0.000 0.314 72 V C -0.950 175.145 176.094 0.001 0.000 1.117 72 V CA -1.014 61.280 62.300 -0.009 0.000 1.014 72 V CB 2.204 34.036 31.823 0.016 0.000 1.057 72 V HN 0.860 nan 8.190 nan 0.000 0.438 73 L N 2.186 123.419 121.223 0.017 0.000 2.431 73 L HA 0.896 5.236 4.340 -0.000 0.000 0.266 73 L C -0.297 176.621 176.870 0.080 0.000 0.978 73 L CA -0.026 54.835 54.840 0.036 0.000 0.822 73 L CB 2.222 44.290 42.059 0.016 0.000 1.310 73 L HN 1.132 nan 8.230 nan 0.000 0.409 74 S N 2.681 118.433 115.700 0.086 0.000 2.634 74 S HA 0.886 5.356 4.470 -0.000 0.000 0.296 74 S C -0.749 173.951 174.600 0.166 0.000 1.104 74 S CA -0.616 57.643 58.200 0.099 0.000 0.920 74 S CB 1.991 65.183 63.200 -0.014 0.000 1.111 74 S HN 0.721 nan 8.310 nan 0.000 0.493 75 F N -1.714 118.209 119.950 -0.045 0.000 2.745 75 F HA 0.895 5.422 4.527 -0.000 0.000 0.316 75 F C -1.215 174.559 175.800 -0.043 0.000 1.155 75 F CA -0.967 57.005 58.000 -0.048 0.000 0.937 75 F CB 1.173 40.143 39.000 -0.050 0.000 1.361 75 F HN 0.562 nan 8.300 nan 0.000 0.472 76 S N 0.199 115.896 115.700 -0.005 0.000 2.575 76 S HA 0.884 5.354 4.470 -0.000 0.000 0.278 76 S C -0.247 174.456 174.600 0.172 0.000 1.139 76 S CA -0.171 57.978 58.200 -0.085 0.000 0.954 76 S CB 1.192 64.347 63.200 -0.076 0.000 1.054 76 S HN 1.662 nan 8.310 nan 0.000 0.483 77 G N 1.483 110.400 108.800 0.195 0.000 2.302 77 G HA2 0.129 4.089 3.960 -0.000 0.000 0.264 77 G HA3 0.129 4.089 3.960 -0.000 0.000 0.264 77 G C -1.844 173.200 174.900 0.241 0.000 1.335 77 G CA -1.158 44.066 45.100 0.207 0.000 0.982 77 G HN 0.653 nan 8.290 nan 0.000 0.473 78 L N 1.787 123.110 121.223 0.167 0.000 2.418 78 L HA 0.181 4.521 4.340 -0.000 0.000 0.274 78 L C 1.748 178.690 176.870 0.121 0.000 1.135 78 L CA -0.126 54.787 54.840 0.123 0.000 0.870 78 L CB 0.435 42.536 42.059 0.069 0.000 1.154 78 L HN 0.681 nan 8.230 nan 0.000 0.462 79 N N 2.616 121.416 118.700 0.167 0.000 2.069 79 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 79 N C 1.871 177.356 175.510 -0.043 0.000 1.031 79 N CA 1.304 54.435 53.050 0.136 0.000 0.852 79 N CB -0.001 38.586 38.487 0.168 0.000 1.018 79 N HN 0.840 nan 8.380 nan 0.000 0.423 80 A N 1.361 124.179 122.820 -0.004 0.000 1.917 80 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 80 A C 1.682 179.241 177.584 -0.042 0.000 1.182 80 A CA 1.907 53.932 52.037 -0.021 0.000 0.633 80 A CB -0.478 18.522 19.000 0.001 0.000 0.819 80 A HN 0.186 nan 8.150 nan 0.000 0.448 81 D N -0.287 120.098 120.400 -0.025 0.000 2.144 81 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 81 D C 2.503 178.740 176.300 -0.105 0.000 0.978 81 D CA 1.695 55.719 54.000 0.040 0.000 0.833 81 D CB -0.278 40.602 40.800 0.133 0.000 0.961 81 D HN 0.589 nan 8.370 nan 0.000 0.470 82 S N 0.421 115.913 115.700 -0.347 0.000 2.383 82 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 82 S C 1.931 176.269 174.600 -0.436 0.000 1.030 82 S CA 0.675 58.485 58.200 -0.650 0.000 1.002 82 S CB -0.295 61.901 63.200 -1.674 0.000 0.829 82 S HN 0.175 nan 8.310 nan 0.000 0.467 83 R N 0.279 120.604 120.500 -0.292 0.000 2.105 83 R HA -0.015 4.325 4.340 -0.000 0.000 0.239 83 R C 2.070 178.297 176.300 -0.121 0.000 1.135 83 R CA 1.586 57.586 56.100 -0.167 0.000 0.967 83 R CB -0.656 29.588 30.300 -0.093 0.000 0.861 83 R HN 0.415 nan 8.270 nan 0.000 0.442 84 I N 0.763 121.279 120.570 -0.091 0.000 2.252 84 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 84 I C 2.198 178.224 176.117 -0.151 0.000 1.102 84 I CA 1.296 62.573 61.300 -0.039 0.000 1.385 84 I CB -0.315 37.757 38.000 0.120 0.000 1.064 84 I HN 0.100 nan 8.210 nan 0.000 0.414 85 L N -0.579 120.442 121.223 -0.337 0.000 2.093 85 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 85 L C 2.446 179.185 176.870 -0.218 0.000 1.085 85 L CA 1.235 55.825 54.840 -0.415 0.000 0.755 85 L CB -0.472 41.237 42.059 -0.584 0.000 0.904 85 L HN 0.190 nan 8.230 nan 0.000 0.435 86 I N -0.158 120.300 120.570 -0.187 0.000 2.252 86 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 86 I C 2.621 178.706 176.117 -0.054 0.000 1.102 86 I CA 1.139 62.373 61.300 -0.111 0.000 1.385 86 I CB -0.148 37.786 38.000 -0.111 0.000 1.064 86 I HN 0.251 nan 8.210 nan 0.000 0.414 87 E N 1.702 121.875 120.200 -0.045 0.000 2.051 87 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 87 E C 2.060 178.675 176.600 0.026 0.000 0.991 87 E CA 1.633 58.029 56.400 -0.007 0.000 0.799 87 E CB -0.049 29.651 29.700 0.000 0.000 0.748 87 E HN 0.273 nan 8.360 nan 0.000 0.449 88 K N -0.142 120.284 120.400 0.043 0.000 2.097 88 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 88 K C 2.146 178.873 176.600 0.213 0.000 1.049 88 K CA 1.060 57.429 56.287 0.137 0.000 0.933 88 K CB -0.168 32.416 32.500 0.139 0.000 0.717 88 K HN 0.210 nan 8.250 nan 0.000 0.442 89 A N 1.557 124.463 122.820 0.145 0.000 1.929 89 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 89 A C 2.056 179.654 177.584 0.023 0.000 1.176 89 A CA 1.034 53.149 52.037 0.130 0.000 0.628 89 A CB -0.278 18.758 19.000 0.060 0.000 0.816 89 A HN 0.178 nan 8.150 nan 0.000 0.444 90 R N -0.676 119.831 120.500 0.012 0.000 2.081 90 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 90 R C 2.010 178.307 176.300 -0.005 0.000 1.131 90 R CA 1.441 57.540 56.100 -0.002 0.000 0.960 90 R CB -0.483 29.817 30.300 0.000 0.000 0.856 90 R HN 0.381 nan 8.270 nan 0.000 0.436 91 V N 0.976 120.892 119.914 0.004 0.000 2.358 91 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 91 V C 2.205 178.274 176.094 -0.043 0.000 1.047 91 V CA 1.966 64.264 62.300 -0.003 0.000 1.035 91 V CB -0.387 31.448 31.823 0.021 0.000 0.658 91 V HN 0.285 nan 8.190 nan 0.000 0.452 92 E N 0.860 120.991 120.200 -0.114 0.000 2.150 92 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 92 E C 2.048 178.575 176.600 -0.123 0.000 0.985 92 E CA 1.449 57.695 56.400 -0.257 0.000 0.814 92 E CB -0.378 28.817 29.700 -0.841 0.000 0.752 92 E HN 0.515 nan 8.360 nan 0.000 0.466 93 A N 0.315 123.090 122.820 -0.075 0.000 1.898 93 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 93 A C 2.095 179.687 177.584 0.013 0.000 1.181 93 A CA 1.444 53.463 52.037 -0.029 0.000 0.620 93 A CB -0.415 18.573 19.000 -0.020 0.000 0.819 93 A HN 0.212 nan 8.150 nan 0.000 0.442 94 Q N -0.481 119.322 119.800 0.006 0.000 2.187 94 Q HA -0.072 4.268 4.340 -0.000 0.000 0.199 94 Q C 2.393 178.400 176.000 0.012 0.000 0.957 94 Q CA 1.445 57.257 55.803 0.015 0.000 0.857 94 Q CB -0.677 28.066 28.738 0.009 0.000 0.929 94 Q HN 0.648 nan 8.270 nan 0.000 0.453 95 S N 0.132 115.832 115.700 0.000 0.000 2.368 95 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 95 S C 1.900 176.496 174.600 -0.007 0.000 1.030 95 S CA 1.074 59.268 58.200 -0.009 0.000 0.999 95 S CB -0.222 62.965 63.200 -0.022 0.000 0.844 95 S HN 0.468 nan 8.310 nan 0.000 0.459 96 H N 1.243 120.255 119.070 -0.097 0.000 2.353 96 H HA 0.050 4.606 4.556 0.000 0.000 0.300 96 H C 2.329 177.591 175.328 -0.110 0.000 1.090 96 H CA 1.696 57.661 56.048 -0.139 0.000 1.327 96 H CB -0.128 29.502 29.762 -0.219 0.000 1.383 96 H HN 0.415 nan 8.280 nan 0.000 0.508 97 R N -0.291 120.266 120.500 0.095 0.000 2.081 97 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 97 R C 2.526 178.814 176.300 -0.021 0.000 1.131 97 R CA 1.227 57.355 56.100 0.047 0.000 0.960 97 R CB -0.259 30.066 30.300 0.041 0.000 0.856 97 R HN 0.184 nan 8.270 nan 0.000 0.436 98 L N 0.639 121.846 121.223 -0.027 0.000 2.046 98 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 98 L C 2.382 179.213 176.870 -0.065 0.000 1.077 98 L CA 2.296 57.114 54.840 -0.038 0.000 0.747 98 L CB -0.606 41.437 42.059 -0.026 0.000 0.896 98 L HN 0.320 nan 8.230 nan 0.000 0.432 99 T N -4.614 109.878 114.554 -0.102 0.000 3.031 99 T HA 0.019 4.369 4.350 -0.000 0.000 0.254 99 T C 1.635 176.233 174.700 -0.169 0.000 1.060 99 T CA 0.404 62.430 62.100 -0.123 0.000 1.135 99 T CB -0.139 68.655 68.868 -0.123 0.000 0.896 99 T HN 0.127 nan 8.240 nan 0.000 0.472 100 L N 0.752 121.816 121.223 -0.264 0.000 2.554 100 L HA 0.370 4.710 4.340 -0.000 0.000 0.225 100 L C 0.758 177.540 176.870 -0.148 0.000 1.104 100 L CA 0.896 55.573 54.840 -0.272 0.000 0.866 100 L CB -1.108 40.631 42.059 -0.534 0.000 1.047 100 L HN 0.478 nan 8.230 nan 0.000 0.468 101 E N 0.915 121.053 120.200 -0.103 0.000 2.416 101 E HA -0.224 4.126 4.350 -0.000 0.000 0.249 101 E C -0.426 176.153 176.600 -0.034 0.000 1.124 101 E CA 0.542 56.910 56.400 -0.054 0.000 0.732 101 E CB -0.939 28.732 29.700 -0.048 0.000 1.286 101 E HN 0.332 nan 8.360 nan 0.000 0.394 102 D N -0.836 119.559 120.400 -0.009 0.000 2.787 102 D HA 0.187 4.827 4.640 -0.000 0.000 0.215 102 D C -2.738 173.622 176.300 0.101 0.000 1.246 102 D CA -1.278 52.735 54.000 0.021 0.000 0.798 102 D CB 1.562 42.375 40.800 0.022 0.000 1.649 102 D HN -0.238 nan 8.370 nan 0.000 0.507 103 P HA 0.153 nan 4.420 nan 0.000 0.272 103 P C 0.121 177.373 177.300 -0.081 0.000 1.240 103 P CA -0.573 62.533 63.100 0.010 0.000 0.791 103 P CB 0.485 32.121 31.700 -0.107 0.000 0.978 104 V N -1.053 118.734 119.914 -0.211 0.000 2.872 104 V HA 0.223 4.343 4.120 -0.000 0.000 0.307 104 V C 0.728 176.798 176.094 -0.038 0.000 1.072 104 V CA -0.097 61.932 62.300 -0.452 0.000 1.148 104 V CB -0.751 30.859 31.823 -0.355 0.000 0.954 104 V HN 0.764 nan 8.190 nan 0.000 0.490 105 T N 1.196 115.707 114.554 -0.071 0.000 2.816 105 T HA 0.418 4.768 4.350 -0.000 0.000 0.282 105 T C 1.075 175.802 174.700 0.046 0.000 0.993 105 T CA -0.076 62.058 62.100 0.057 0.000 0.994 105 T CB 1.363 70.269 68.868 0.062 0.000 1.025 105 T HN 0.588 nan 8.240 nan 0.000 0.529 106 V N 0.565 120.510 119.914 0.052 0.000 2.453 106 V HA -0.084 4.036 4.120 -0.000 0.000 0.247 106 V C 2.885 178.848 176.094 -0.218 0.000 1.048 106 V CA 1.707 63.997 62.300 -0.017 0.000 1.049 106 V CB -1.022 30.852 31.823 0.084 0.000 0.672 106 V HN 0.969 nan 8.190 nan 0.000 0.457 107 E N 0.121 120.158 120.200 -0.270 0.000 2.051 107 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 107 E C 2.185 178.602 176.600 -0.305 0.000 0.991 107 E CA 1.807 57.876 56.400 -0.551 0.000 0.799 107 E CB -0.280 29.313 29.700 -0.178 0.000 0.748 107 E HN 0.693 nan 8.360 nan 0.000 0.449 108 Y N 1.228 121.403 120.300 -0.209 0.000 2.128 108 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 108 Y C 2.346 178.142 175.900 -0.173 0.000 1.154 108 Y CA 1.577 59.583 58.100 -0.156 0.000 1.149 108 Y CB -0.438 37.946 38.460 -0.128 0.000 0.976 108 Y HN 0.061 nan 8.280 nan 0.000 0.505 109 L N -0.301 120.933 121.223 0.018 0.000 2.046 109 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 109 L C 1.973 178.747 176.870 -0.161 0.000 1.077 109 L CA 2.549 57.374 54.840 -0.025 0.000 0.747 109 L CB -1.231 40.810 42.059 -0.031 0.000 0.896 109 L HN 0.359 nan 8.230 nan 0.000 0.432 110 T N -0.458 113.917 114.554 -0.298 0.000 2.674 110 T HA -0.248 4.102 4.350 -0.000 0.000 0.265 110 T C 1.886 176.212 174.700 -0.623 0.000 1.039 110 T CA 1.688 63.552 62.100 -0.393 0.000 1.150 110 T CB -0.267 68.305 68.868 -0.492 0.000 0.864 110 T HN 0.325 nan 8.240 nan 0.000 0.427 111 R N -0.314 119.702 120.500 -0.806 0.000 2.139 111 R HA -0.184 4.156 4.340 -0.000 0.000 0.243 111 R C 2.257 178.235 176.300 -0.537 0.000 1.145 111 R CA 1.447 57.006 56.100 -0.902 0.000 0.976 111 R CB -0.454 29.492 30.300 -0.590 0.000 0.866 111 R HN 0.509 nan 8.270 nan 0.000 0.449 112 Y N 0.085 120.062 120.300 -0.539 0.000 2.184 112 Y HA -0.106 4.444 4.550 0.000 0.000 0.290 112 Y C 1.939 177.680 175.900 -0.265 0.000 1.129 112 Y CA 1.508 59.379 58.100 -0.382 0.000 1.144 112 Y CB -0.250 38.008 38.460 -0.337 0.000 0.995 112 Y HN -0.132 nan 8.280 nan 0.000 0.513 113 V N 0.594 120.308 119.914 -0.333 0.000 2.343 113 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 113 V C 2.682 178.567 176.094 -0.348 0.000 1.051 113 V CA 1.741 63.826 62.300 -0.359 0.000 1.036 113 V CB -1.592 30.100 31.823 -0.218 0.000 0.654 113 V HN 0.551 nan 8.190 nan 0.000 0.451 114 A N 0.659 123.288 122.820 -0.319 0.000 1.883 114 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 114 A C 2.446 179.934 177.584 -0.160 0.000 1.186 114 A CA 2.059 53.975 52.037 -0.201 0.000 0.624 114 A CB -1.320 17.538 19.000 -0.236 0.000 0.822 114 A HN 0.528 nan 8.150 nan 0.000 0.444 115 G N -0.558 108.099 108.800 -0.239 0.000 2.440 115 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 115 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 115 G C 1.501 176.314 174.900 -0.145 0.000 1.154 115 G CA 1.320 46.317 45.100 -0.171 0.000 0.767 115 G HN 0.348 nan 8.290 nan 0.000 0.552 116 V N 0.488 120.242 119.914 -0.266 0.000 2.343 116 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 116 V C 2.885 179.050 176.094 0.120 0.000 1.051 116 V CA 2.221 64.451 62.300 -0.116 0.000 1.036 116 V CB -0.617 31.028 31.823 -0.298 0.000 0.654 116 V HN 0.443 nan 8.190 nan 0.000 0.451 117 Q N -0.630 119.167 119.800 -0.005 0.000 2.079 117 Q HA -0.241 4.099 4.340 -0.000 0.000 0.200 117 Q C 2.449 178.565 176.000 0.193 0.000 0.974 117 Q CA 1.514 57.404 55.803 0.145 0.000 0.840 117 Q CB -0.292 28.458 28.738 0.020 0.000 0.898 117 Q HN 0.548 nan 8.270 nan 0.000 0.430 118 Q N 1.406 121.266 119.800 0.101 0.000 2.084 118 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 118 Q C 1.948 178.002 176.000 0.089 0.000 0.978 118 Q CA 1.455 57.307 55.803 0.081 0.000 0.844 118 Q CB -0.104 28.664 28.738 0.049 0.000 0.898 118 Q HN 0.256 nan 8.270 nan 0.000 0.426 119 R N -0.873 119.689 120.500 0.104 0.000 2.091 119 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 119 R C 1.902 178.234 176.300 0.053 0.000 1.136 119 R CA 1.626 57.761 56.100 0.059 0.000 0.959 119 R CB -0.238 30.092 30.300 0.049 0.000 0.856 119 R HN 0.281 nan 8.270 nan 0.000 0.437 120 Y N -0.323 119.990 120.300 0.021 0.000 2.632 120 Y HA -0.103 4.447 4.550 -0.000 0.000 0.301 120 Y C 2.247 178.113 175.900 -0.056 0.000 1.172 120 Y CA 1.439 59.521 58.100 -0.032 0.000 1.328 120 Y CB 0.063 38.473 38.460 -0.084 0.000 1.016 120 Y HN 0.244 nan 8.280 nan 0.000 0.529 121 T N -2.867 111.738 114.554 0.084 0.000 3.044 121 T HA -0.041 4.309 4.350 -0.000 0.000 0.250 121 T C 1.001 175.660 174.700 -0.068 0.000 1.081 121 T CA 0.418 62.518 62.100 -0.000 0.000 1.040 121 T CB -0.057 68.806 68.868 -0.007 0.000 0.962 121 T HN 0.508 nan 8.240 nan 0.000 0.506 122 Q N 0.435 120.199 119.800 -0.060 0.000 2.088 122 Q HA 0.499 4.839 4.340 -0.000 0.000 0.270 122 Q C -0.898 175.049 176.000 -0.088 0.000 0.854 122 Q CA -0.578 55.173 55.803 -0.087 0.000 1.104 122 Q CB 0.752 29.444 28.738 -0.077 0.000 1.251 122 Q HN 0.176 nan 8.270 nan 0.000 0.436 123 S N 0.076 115.710 115.700 -0.109 0.000 2.532 123 S HA 0.755 5.225 4.470 -0.000 0.000 0.301 123 S C 0.048 174.572 174.600 -0.126 0.000 1.083 123 S CA -0.472 57.648 58.200 -0.133 0.000 1.025 123 S CB 1.684 64.760 63.200 -0.208 0.000 1.056 123 S HN 0.494 nan 8.310 nan 0.000 0.494 124 G N -0.046 108.682 108.800 -0.119 0.000 2.467 124 G HA2 0.459 4.419 3.960 -0.000 0.000 0.257 124 G HA3 0.459 4.419 3.960 -0.000 0.000 0.257 124 G C 1.055 175.890 174.900 -0.107 0.000 1.227 124 G CA 0.121 45.147 45.100 -0.124 0.000 0.835 124 G HN 1.472 nan 8.290 nan 0.000 0.556 125 G N -1.073 107.670 108.800 -0.095 0.000 2.184 125 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.264 125 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.264 125 G C 0.383 175.372 174.900 0.149 0.000 0.975 125 G CA 1.093 46.244 45.100 0.085 0.000 0.642 125 G HN 2.117 nan 8.290 nan 0.000 0.536 126 V N -2.319 117.612 119.914 0.028 0.000 2.914 126 V HA 0.950 5.070 4.120 -0.000 0.000 0.314 126 V C 0.040 176.151 176.094 0.029 0.000 1.084 126 V CA -0.790 61.525 62.300 0.024 0.000 0.963 126 V CB 1.741 33.528 31.823 -0.060 0.000 1.025 126 V HN 0.891 nan 8.190 nan 0.000 0.432 127 R N 2.435 122.949 120.500 0.023 0.000 2.643 127 R HA 0.797 5.137 4.340 -0.000 0.000 0.272 127 R C -2.777 173.492 176.300 -0.051 0.000 0.995 127 R CA -1.756 54.341 56.100 -0.006 0.000 1.032 127 R CB 1.011 31.305 30.300 -0.011 0.000 1.126 127 R HN 0.499 nan 8.270 nan 0.000 0.505 128 P HA 0.024 nan 4.420 nan 0.000 0.272 128 P C -1.003 176.189 177.300 -0.179 0.000 1.254 128 P CA -0.158 62.908 63.100 -0.057 0.000 0.795 128 P CB 0.286 32.002 31.700 0.027 0.000 1.022 129 F N -0.263 119.637 119.950 -0.084 0.000 2.427 129 F HA 0.345 4.872 4.527 -0.000 0.000 0.352 129 F C 1.627 177.397 175.800 -0.050 0.000 1.100 129 F CA 0.280 58.205 58.000 -0.125 0.000 1.191 129 F CB 0.211 39.092 39.000 -0.199 0.000 1.128 129 F HN 0.230 nan 8.300 nan 0.000 0.533 130 G N 3.452 112.333 108.800 0.135 0.000 3.458 130 G HA2 0.459 4.419 3.960 -0.000 0.000 0.256 130 G HA3 0.459 4.419 3.960 -0.000 0.000 0.256 130 G C -0.948 174.026 174.900 0.123 0.000 0.938 130 G CA -0.105 45.061 45.100 0.110 0.000 1.890 130 G HN 0.434 nan 8.290 nan 0.000 0.639 131 V N -0.267 119.723 119.914 0.127 0.000 2.932 131 V HA 0.589 4.709 4.120 -0.000 0.000 0.307 131 V C -0.389 175.752 176.094 0.078 0.000 1.147 131 V CA -0.817 61.548 62.300 0.107 0.000 0.951 131 V CB 2.175 34.006 31.823 0.014 0.000 1.031 131 V HN 0.303 nan 8.190 nan 0.000 0.426 132 S N 1.734 117.491 115.700 0.094 0.000 2.536 132 S HA 0.914 5.384 4.470 -0.000 0.000 0.298 132 S C -0.284 174.361 174.600 0.076 0.000 1.083 132 S CA -0.407 57.828 58.200 0.058 0.000 0.995 132 S CB 2.079 65.299 63.200 0.034 0.000 1.058 132 S HN 1.089 nan 8.310 nan 0.000 0.488 133 T N 0.289 114.872 114.554 0.048 0.000 2.906 133 T HA 0.757 5.107 4.350 -0.000 0.000 0.295 133 T C -1.239 173.482 174.700 0.035 0.000 1.075 133 T CA -0.802 61.335 62.100 0.061 0.000 1.005 133 T CB 0.746 69.633 68.868 0.031 0.000 1.136 133 T HN 0.394 nan 8.240 nan 0.000 0.498 134 L N 1.764 123.006 121.223 0.032 0.000 2.356 134 L HA 0.640 4.980 4.340 -0.000 0.000 0.277 134 L C -0.920 175.977 176.870 0.044 0.000 0.996 134 L CA -0.980 53.871 54.840 0.019 0.000 0.822 134 L CB 1.711 43.751 42.059 -0.031 0.000 1.256 134 L HN 0.623 nan 8.230 nan 0.000 0.413 135 I N 2.929 123.547 120.570 0.080 0.000 2.436 135 I HA 0.763 4.933 4.170 -0.000 0.000 0.289 135 I C -0.295 175.877 176.117 0.091 0.000 1.010 135 I CA -0.313 61.029 61.300 0.070 0.000 1.098 135 I CB 2.070 40.106 38.000 0.061 0.000 1.266 135 I HN 0.665 nan 8.210 nan 0.000 0.434 136 A N 4.118 126.962 122.820 0.042 0.000 2.587 136 A HA 1.018 5.338 4.320 -0.000 0.000 0.293 136 A C -0.422 177.159 177.584 -0.006 0.000 1.087 136 A CA -0.116 51.932 52.037 0.017 0.000 0.692 136 A CB 1.977 20.973 19.000 -0.007 0.000 1.291 136 A HN 0.950 nan 8.150 nan 0.000 0.407 137 G N -0.806 107.956 108.800 -0.063 0.000 2.360 137 G HA2 0.538 4.498 3.960 -0.000 0.000 0.276 137 G HA3 0.538 4.498 3.960 -0.000 0.000 0.276 137 G C -1.928 172.908 174.900 -0.106 0.000 1.256 137 G CA -0.499 44.623 45.100 0.037 0.000 0.890 137 G HN 0.913 nan 8.290 nan 0.000 0.486 138 F N 0.753 120.785 119.950 0.138 0.000 2.565 138 F HA 0.508 5.035 4.527 0.000 0.000 0.313 138 F C -0.507 175.419 175.800 0.209 0.000 1.091 138 F CA -0.725 57.365 58.000 0.150 0.000 0.915 138 F CB 2.243 41.311 39.000 0.114 0.000 1.208 138 F HN 0.216 nan 8.300 nan 0.000 0.453 139 D N 3.200 123.784 120.400 0.306 0.000 2.399 139 D HA 0.184 4.824 4.640 -0.000 0.000 0.241 139 D C -2.361 174.026 176.300 0.144 0.000 1.133 139 D CA -1.152 52.974 54.000 0.210 0.000 0.890 139 D CB 0.427 41.314 40.800 0.146 0.000 1.201 139 D HN 0.080 nan 8.370 nan 0.000 0.432 140 P HA 0.015 nan 4.420 nan 0.000 0.264 140 P C 0.008 177.308 177.300 -0.001 0.000 1.183 140 P CA 0.359 63.423 63.100 -0.059 0.000 0.763 140 P CB 0.406 32.042 31.700 -0.105 0.000 0.807 141 R N -1.210 119.284 120.500 -0.011 0.000 4.000 141 R HA -0.228 4.112 4.340 -0.000 0.000 0.348 141 R C 0.132 176.451 176.300 0.031 0.000 1.204 141 R CA 1.041 57.143 56.100 0.002 0.000 0.987 141 R CB -1.666 28.633 30.300 -0.002 0.000 1.446 141 R HN 0.546 nan 8.270 nan 0.000 0.555 142 D N -0.484 119.958 120.400 0.069 0.000 2.350 142 D HA 0.222 4.862 4.640 -0.000 0.000 0.238 142 D C 0.312 176.706 176.300 0.157 0.000 0.989 142 D CA -0.586 53.479 54.000 0.108 0.000 0.921 142 D CB 1.306 42.185 40.800 0.131 0.000 1.297 142 D HN 0.093 nan 8.370 nan 0.000 0.490 143 D N -0.192 120.311 120.400 0.172 0.000 2.449 143 D HA 0.050 4.690 4.640 -0.000 0.000 0.210 143 D C 0.153 176.720 176.300 0.445 0.000 1.094 143 D CA -0.189 53.940 54.000 0.215 0.000 0.846 143 D CB -0.153 40.691 40.800 0.073 0.000 1.003 143 D HN 0.339 nan 8.370 nan 0.000 0.504 144 E N 2.579 122.967 120.200 0.313 0.000 2.351 144 E HA 0.093 4.443 4.350 -0.000 0.000 0.266 144 E C -2.050 174.614 176.600 0.106 0.000 1.031 144 E CA -1.842 54.686 56.400 0.214 0.000 0.911 144 E CB 0.741 30.512 29.700 0.118 0.000 0.986 144 E HN 0.086 nan 8.360 nan 0.000 0.446 145 P HA 0.087 nan 4.420 nan 0.000 0.271 145 P C -1.095 175.980 177.300 -0.375 0.000 1.218 145 P CA -0.071 62.601 63.100 -0.714 0.000 0.780 145 P CB 0.873 32.342 31.700 -0.385 0.000 0.901 146 K N 1.920 122.072 120.400 -0.412 0.000 2.371 146 K HA 0.633 4.953 4.320 -0.000 0.000 0.251 146 K C -0.906 175.637 176.600 -0.094 0.000 0.934 146 K CA -0.927 55.277 56.287 -0.138 0.000 0.798 146 K CB 2.217 34.752 32.500 0.058 0.000 1.204 146 K HN 0.388 nan 8.250 nan 0.000 0.427 147 L N 2.474 123.639 121.223 -0.097 0.000 2.505 147 L HA 0.480 4.820 4.340 -0.000 0.000 0.266 147 L C -1.984 174.833 176.870 -0.088 0.000 0.954 147 L CA -0.425 54.400 54.840 -0.025 0.000 0.852 147 L CB 1.344 43.379 42.059 -0.040 0.000 1.282 147 L HN 0.569 nan 8.230 nan 0.000 0.403 148 Y N 2.422 122.796 120.300 0.124 0.000 2.576 148 Y HA 0.686 5.236 4.550 0.000 0.000 0.346 148 Y C -0.485 175.540 175.900 0.208 0.000 1.018 148 Y CA -0.505 57.727 58.100 0.220 0.000 1.050 148 Y CB 2.124 40.688 38.460 0.174 0.000 1.280 148 Y HN 0.548 nan 8.280 nan 0.000 0.474 149 Q N 1.592 121.667 119.800 0.458 0.000 2.347 149 Q HA 0.526 4.866 4.340 -0.000 0.000 0.271 149 Q C -1.435 174.744 176.000 0.298 0.000 1.064 149 Q CA -0.708 55.245 55.803 0.249 0.000 0.800 149 Q CB 2.352 31.114 28.738 0.040 0.000 1.304 149 Q HN 0.859 nan 8.270 nan 0.000 0.438 150 T N 0.255 114.914 114.554 0.175 0.000 2.893 150 T HA 0.664 5.014 4.350 -0.000 0.000 0.291 150 T C -0.508 174.252 174.700 0.100 0.000 1.028 150 T CA -0.695 61.503 62.100 0.163 0.000 0.995 150 T CB 1.813 70.729 68.868 0.080 0.000 1.051 150 T HN 0.654 nan 8.240 nan 0.000 0.470 151 E N 1.858 122.122 120.200 0.106 0.000 2.355 151 E HA 0.468 4.818 4.350 -0.000 0.000 0.261 151 E C -2.411 174.234 176.600 0.076 0.000 0.943 151 E CA -2.577 53.872 56.400 0.081 0.000 0.806 151 E CB 1.245 30.996 29.700 0.085 0.000 1.286 151 E HN 0.229 nan 8.360 nan 0.000 0.424 152 P HA -0.212 nan 4.420 nan 0.000 0.217 152 P C 1.350 178.702 177.300 0.087 0.000 1.148 152 P CA 1.958 65.115 63.100 0.095 0.000 0.828 152 P CB 0.052 31.809 31.700 0.096 0.000 0.783 153 S N -2.128 113.615 115.700 0.071 0.000 2.447 153 S HA 0.080 4.550 4.470 -0.000 0.000 0.233 153 S C 1.785 176.426 174.600 0.069 0.000 1.006 153 S CA 0.943 59.176 58.200 0.056 0.000 0.957 153 S CB -1.248 61.979 63.200 0.045 0.000 0.773 153 S HN 0.301 nan 8.310 nan 0.000 0.507 154 G N 0.202 109.053 108.800 0.084 0.000 2.179 154 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 154 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 154 G C -0.078 174.917 174.900 0.158 0.000 0.990 154 G CA -0.076 45.080 45.100 0.093 0.000 0.646 154 G HN 0.501 nan 8.290 nan 0.000 0.517 155 I N 1.522 122.177 120.570 0.142 0.000 2.696 155 I HA 0.591 4.761 4.170 -0.000 0.000 0.284 155 I C 0.419 176.683 176.117 0.246 0.000 1.129 155 I CA -0.573 60.816 61.300 0.148 0.000 1.410 155 I CB 0.415 38.466 38.000 0.085 0.000 1.399 155 I HN 0.380 nan 8.210 nan 0.000 0.579 156 Y N 3.626 123.980 120.300 0.090 0.000 2.625 156 Y HA 0.859 5.409 4.550 0.000 0.000 0.338 156 Y C -0.931 175.074 175.900 0.176 0.000 1.123 156 Y CA -1.266 56.922 58.100 0.147 0.000 1.046 156 Y CB 1.090 39.617 38.460 0.111 0.000 1.299 156 Y HN 0.594 nan 8.280 nan 0.000 0.464 157 S N -0.088 115.776 115.700 0.272 0.000 2.627 157 S HA 0.620 5.090 4.470 -0.000 0.000 0.268 157 S C -1.291 173.357 174.600 0.080 0.000 1.130 157 S CA -0.643 57.594 58.200 0.063 0.000 0.819 157 S CB 0.693 63.790 63.200 -0.172 0.000 1.100 157 S HN 1.493 nan 8.310 nan 0.000 0.465 158 S N -0.421 115.063 115.700 -0.360 0.000 2.608 158 S HA 0.853 5.323 4.470 -0.000 0.000 0.291 158 S C -1.482 172.762 174.600 -0.594 0.000 1.146 158 S CA -0.650 57.181 58.200 -0.615 0.000 1.043 158 S CB 0.241 62.791 63.200 -1.084 0.000 1.037 158 S HN 0.765 nan 8.310 nan 0.000 0.520 159 W N 0.144 121.266 121.300 -0.297 0.000 3.022 159 W HA 0.515 5.175 4.660 -0.000 0.000 0.335 159 W C 1.007 177.381 176.519 -0.241 0.000 1.133 159 W CA -0.757 56.456 57.345 -0.220 0.000 1.219 159 W CB 1.751 31.106 29.460 -0.176 0.000 1.409 159 W HN 0.674 nan 8.180 nan 0.000 0.507 160 S N 1.321 116.995 115.700 -0.043 0.000 2.383 160 S HA 0.255 4.725 4.470 -0.000 0.000 0.227 160 S C 0.473 174.808 174.600 -0.442 0.000 1.026 160 S CA 1.225 59.294 58.200 -0.219 0.000 0.981 160 S CB -0.035 63.010 63.200 -0.258 0.000 0.818 160 S HN 0.507 nan 8.310 nan 0.000 0.472 161 A N 0.301 122.921 122.820 -0.333 0.000 2.594 161 A HA 0.747 5.067 4.320 -0.000 0.000 0.296 161 A C -1.209 176.289 177.584 -0.143 0.000 1.061 161 A CA -0.613 51.240 52.037 -0.306 0.000 0.689 161 A CB 1.601 20.289 19.000 -0.521 0.000 1.280 161 A HN 0.091 nan 8.150 nan 0.000 0.406 162 Q N -0.064 119.613 119.800 -0.205 0.000 2.578 162 Q HA 0.751 5.091 4.340 -0.000 0.000 0.284 162 Q C -1.097 174.718 176.000 -0.309 0.000 0.960 162 Q CA 0.241 55.811 55.803 -0.388 0.000 0.809 162 Q CB 1.924 30.169 28.738 -0.822 0.000 1.462 162 Q HN 1.511 nan 8.270 nan 0.000 0.392 163 T N 1.827 116.182 114.554 -0.331 0.000 2.894 163 T HA 0.858 5.208 4.350 -0.000 0.000 0.309 163 T C -1.346 173.215 174.700 -0.231 0.000 1.208 163 T CA -0.256 61.711 62.100 -0.221 0.000 1.016 163 T CB 0.683 69.467 68.868 -0.140 0.000 1.192 163 T HN 0.741 nan 8.240 nan 0.000 0.491 164 I N -0.207 120.260 120.570 -0.171 0.000 3.102 164 I HA 0.929 5.099 4.170 -0.000 0.000 0.310 164 I C 0.232 176.285 176.117 -0.106 0.000 1.246 164 I CA -0.838 60.380 61.300 -0.137 0.000 0.979 164 I CB 1.752 39.678 38.000 -0.124 0.000 1.267 164 I HN 1.172 nan 8.210 nan 0.000 0.451 165 G N 2.517 111.271 108.800 -0.077 0.000 2.498 165 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.651 165 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.651 165 G C -0.663 174.204 174.900 -0.055 0.000 1.284 165 G CA -0.465 44.594 45.100 -0.069 0.000 0.950 165 G HN 1.249 nan 8.290 nan 0.000 0.511 166 R N 0.108 120.577 120.500 -0.050 0.000 2.570 166 R HA 0.414 4.754 4.340 -0.000 0.000 0.277 166 R C 0.759 177.033 176.300 -0.044 0.000 1.039 166 R CA 0.790 56.866 56.100 -0.040 0.000 1.065 166 R CB -0.240 30.038 30.300 -0.037 0.000 0.964 166 R HN 1.095 nan 8.270 nan 0.000 0.428 167 N N 0.093 118.773 118.700 -0.034 0.000 2.828 167 N HA -0.283 4.457 4.740 -0.000 0.000 0.248 167 N C 0.564 176.052 175.510 -0.036 0.000 1.044 167 N CA 1.196 54.227 53.050 -0.032 0.000 0.851 167 N CB -0.960 37.505 38.487 -0.038 0.000 1.136 167 N HN 0.861 nan 8.380 nan 0.000 0.572 168 S N -0.168 115.506 115.700 -0.045 0.000 2.383 168 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 168 S C 1.691 176.267 174.600 -0.039 0.000 1.030 168 S CA 1.343 59.510 58.200 -0.056 0.000 1.002 168 S CB -0.103 63.051 63.200 -0.077 0.000 0.829 168 S HN 0.309 nan 8.310 nan 0.000 0.467 169 K N 1.386 121.772 120.400 -0.024 0.000 2.032 169 K HA -0.052 4.268 4.320 -0.000 0.000 0.209 169 K C 2.301 178.905 176.600 0.007 0.000 1.048 169 K CA 2.096 58.379 56.287 -0.007 0.000 0.927 169 K CB -0.979 31.521 32.500 0.001 0.000 0.712 169 K HN 0.518 nan 8.250 nan 0.000 0.441 170 T N -0.215 114.342 114.554 0.006 0.000 2.701 170 T HA -0.135 4.215 4.350 -0.000 0.000 0.263 170 T C 1.759 176.485 174.700 0.044 0.000 1.040 170 T CA 1.508 63.620 62.100 0.020 0.000 1.147 170 T CB -0.385 68.485 68.868 0.003 0.000 0.865 170 T HN 0.197 nan 8.240 nan 0.000 0.426 171 V N 1.338 121.266 119.914 0.023 0.000 2.809 171 V HA 0.019 4.139 4.120 -0.000 0.000 0.256 171 V C 2.377 178.527 176.094 0.093 0.000 1.080 171 V CA 1.609 63.942 62.300 0.055 0.000 1.102 171 V CB -0.621 31.196 31.823 -0.010 0.000 0.705 171 V HN 0.318 nan 8.190 nan 0.000 0.475 172 R N -0.336 120.185 120.500 0.034 0.000 2.081 172 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 172 R C 2.298 178.633 176.300 0.058 0.000 1.131 172 R CA 1.997 58.108 56.100 0.017 0.000 0.960 172 R CB -0.211 30.077 30.300 -0.020 0.000 0.856 172 R HN 0.562 nan 8.270 nan 0.000 0.436 173 E N -0.110 120.133 120.200 0.072 0.000 2.058 173 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 173 E C 1.476 178.137 176.600 0.102 0.000 0.997 173 E CA 1.402 57.847 56.400 0.076 0.000 0.801 173 E CB -0.367 29.376 29.700 0.072 0.000 0.746 173 E HN 0.313 nan 8.360 nan 0.000 0.450 174 F N 0.672 120.627 119.950 0.009 0.000 2.091 174 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 174 F C 1.794 177.614 175.800 0.033 0.000 1.103 174 F CA 1.494 59.505 58.000 0.017 0.000 1.228 174 F CB -0.278 38.728 39.000 0.009 0.000 0.984 174 F HN -0.006 nan 8.300 nan 0.000 0.477 175 L N 0.028 121.306 121.223 0.093 0.000 2.046 175 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 175 L C 2.375 179.233 176.870 -0.020 0.000 1.077 175 L CA 1.704 56.553 54.840 0.016 0.000 0.747 175 L CB -0.916 41.181 42.059 0.063 0.000 0.896 175 L HN 0.175 nan 8.230 nan 0.000 0.432 176 E N 0.581 120.782 120.200 0.002 0.000 2.219 176 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 176 E C 1.161 177.754 176.600 -0.012 0.000 0.998 176 E CA 1.108 57.518 56.400 0.016 0.000 0.818 176 E CB 0.087 29.804 29.700 0.029 0.000 0.741 176 E HN 0.516 nan 8.360 nan 0.000 0.477 177 K N -0.997 119.353 120.400 -0.083 0.000 2.564 177 K HA 0.211 4.531 4.320 -0.000 0.000 0.205 177 K C 0.423 176.907 176.600 -0.194 0.000 1.053 177 K CA -0.096 56.128 56.287 -0.105 0.000 1.072 177 K CB 0.613 33.066 32.500 -0.078 0.000 0.822 177 K HN -0.083 nan 8.250 nan 0.000 0.497 178 N N 0.154 118.705 118.700 -0.247 0.000 2.113 178 N HA 0.025 4.765 4.740 -0.000 0.000 0.223 178 N C -1.300 174.148 175.510 -0.103 0.000 1.310 178 N CA -0.130 52.742 53.050 -0.297 0.000 0.896 178 N CB 0.788 38.830 38.487 -0.742 0.000 1.097 178 N HN 0.135 nan 8.380 nan 0.000 0.507 179 Y N 1.916 122.136 120.300 -0.133 0.000 2.334 179 Y HA 0.343 4.893 4.550 -0.000 0.000 0.336 179 Y C -1.087 174.788 175.900 -0.043 0.000 0.960 179 Y CA -0.937 57.126 58.100 -0.061 0.000 1.164 179 Y CB 0.896 39.338 38.460 -0.030 0.000 1.155 179 Y HN -0.147 nan 8.280 nan 0.000 0.478 180 D N 4.322 124.552 120.400 -0.283 0.000 2.308 180 D HA 0.315 4.955 4.640 -0.000 0.000 0.242 180 D C 0.338 176.496 176.300 -0.236 0.000 1.059 180 D CA -0.517 53.388 54.000 -0.159 0.000 0.830 180 D CB 1.194 41.918 40.800 -0.126 0.000 1.161 180 D HN 0.668 nan 8.370 nan 0.000 0.494 181 R N 2.592 123.066 120.500 -0.044 0.000 2.339 181 R HA 0.025 4.365 4.340 -0.000 0.000 0.199 181 R C 0.916 177.194 176.300 -0.036 0.000 1.018 181 R CA 0.396 56.496 56.100 0.000 0.000 1.036 181 R CB 0.342 30.691 30.300 0.082 0.000 0.899 181 R HN 0.302 nan 8.270 nan 0.000 0.473 182 K N 0.252 120.616 120.400 -0.060 0.000 2.284 182 K HA 0.019 4.339 4.320 -0.000 0.000 0.198 182 K C 0.613 177.175 176.600 -0.063 0.000 1.048 182 K CA 0.570 56.829 56.287 -0.046 0.000 0.987 182 K CB 0.568 33.046 32.500 -0.037 0.000 0.800 182 K HN 0.142 nan 8.250 nan 0.000 0.486 183 E N 1.272 121.408 120.200 -0.107 0.000 3.626 183 E HA 0.205 4.555 4.350 -0.000 0.000 0.245 183 E C -2.736 173.748 176.600 -0.193 0.000 1.236 183 E CA -1.677 54.657 56.400 -0.110 0.000 1.072 183 E CB 1.076 30.727 29.700 -0.083 0.000 1.309 183 E HN -0.115 nan 8.360 nan 0.000 0.400 184 P HA 0.113 nan 4.420 nan 0.000 0.271 184 P C -2.542 174.655 177.300 -0.171 0.000 1.218 184 P CA -1.173 61.711 63.100 -0.359 0.000 0.780 184 P CB 0.168 31.769 31.700 -0.166 0.000 0.901 185 P HA -0.172 nan 4.420 nan 0.000 0.170 185 P C 0.534 177.842 177.300 0.013 0.000 0.837 185 P CA 0.916 64.000 63.100 -0.027 0.000 1.279 185 P CB -0.815 30.907 31.700 0.037 0.000 1.424 186 A N 1.839 124.659 122.820 0.000 0.000 2.272 186 A HA -0.047 4.273 4.320 -0.000 0.000 0.213 186 A C 0.869 178.476 177.584 0.037 0.000 1.183 186 A CA 1.246 53.294 52.037 0.019 0.000 0.719 186 A CB -0.413 18.590 19.000 0.006 0.000 0.771 186 A HN 0.383 nan 8.150 nan 0.000 0.484 187 T N -2.685 111.899 114.554 0.049 0.000 2.900 187 T HA 0.336 4.686 4.350 -0.000 0.000 0.303 187 T C 1.081 175.828 174.700 0.078 0.000 1.142 187 T CA -0.283 61.853 62.100 0.060 0.000 1.007 187 T CB 1.867 70.770 68.868 0.057 0.000 1.156 187 T HN -0.135 nan 8.240 nan 0.000 0.490 188 V N 1.294 121.257 119.914 0.082 0.000 2.287 188 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 188 V C 2.558 178.722 176.094 0.117 0.000 1.053 188 V CA 2.321 64.675 62.300 0.090 0.000 1.027 188 V CB -0.553 31.321 31.823 0.085 0.000 0.646 188 V HN 0.999 nan 8.190 nan 0.000 0.447 189 E N 0.624 120.916 120.200 0.153 0.000 2.033 189 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 189 E C 2.244 179.001 176.600 0.262 0.000 1.011 189 E CA 1.953 58.512 56.400 0.266 0.000 0.815 189 E CB -0.178 29.629 29.700 0.179 0.000 0.755 189 E HN 0.872 nan 8.360 nan 0.000 0.451 190 E N -0.022 120.272 120.200 0.157 0.000 2.268 190 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 190 E C 2.296 178.958 176.600 0.104 0.000 0.995 190 E CA 0.953 57.432 56.400 0.132 0.000 0.836 190 E CB -0.454 29.295 29.700 0.080 0.000 0.763 190 E HN 0.291 nan 8.360 nan 0.000 0.491 191 C N 0.786 120.138 119.300 0.086 0.000 2.476 191 C HA -0.039 4.421 4.460 -0.000 0.000 0.278 191 C C 2.651 177.656 174.990 0.025 0.000 1.274 191 C CA 0.634 59.697 59.018 0.075 0.000 1.713 191 C CB -0.749 27.041 27.740 0.082 0.000 2.039 191 C HN 0.379 nan 8.230 nan 0.000 0.484 192 V N 1.561 121.446 119.914 -0.048 0.000 2.343 192 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 192 V C 2.581 178.507 176.094 -0.280 0.000 1.051 192 V CA 2.351 64.501 62.300 -0.250 0.000 1.036 192 V CB -0.938 30.563 31.823 -0.536 0.000 0.654 192 V HN 0.617 nan 8.190 nan 0.000 0.451 193 K N -0.036 120.310 120.400 -0.090 0.000 1.987 193 K HA -0.261 4.059 4.320 -0.000 0.000 0.216 193 K C 2.223 178.874 176.600 0.086 0.000 1.051 193 K CA 2.156 58.507 56.287 0.108 0.000 0.942 193 K CB -0.427 32.234 32.500 0.268 0.000 0.722 193 K HN 0.299 nan 8.250 nan 0.000 0.444 194 L N 1.477 122.770 121.223 0.116 0.000 2.043 194 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 194 L C 2.114 179.085 176.870 0.167 0.000 1.075 194 L CA 2.171 57.119 54.840 0.180 0.000 0.752 194 L CB -0.978 41.185 42.059 0.174 0.000 0.891 194 L HN 0.312 nan 8.230 nan 0.000 0.432 195 T N -1.283 113.315 114.554 0.072 0.000 2.746 195 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 195 T C 1.943 176.629 174.700 -0.023 0.000 1.039 195 T CA 1.683 63.797 62.100 0.024 0.000 1.142 195 T CB -0.369 68.481 68.868 -0.029 0.000 0.866 195 T HN 0.231 nan 8.240 nan 0.000 0.444 196 V N 1.200 121.079 119.914 -0.059 0.000 2.358 196 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 196 V C 2.601 178.652 176.094 -0.072 0.000 1.047 196 V CA 1.544 63.801 62.300 -0.072 0.000 1.035 196 V CB -0.596 31.183 31.823 -0.072 0.000 0.658 196 V HN 0.342 nan 8.190 nan 0.000 0.452 197 R N 0.916 121.398 120.500 -0.030 0.000 2.094 197 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 197 R C 2.687 178.717 176.300 -0.450 0.000 1.137 197 R CA 2.096 58.125 56.100 -0.118 0.000 0.943 197 R CB -0.626 29.748 30.300 0.123 0.000 0.850 197 R HN 0.729 nan 8.270 nan 0.000 0.433 198 S N 0.932 116.434 115.700 -0.330 0.000 2.359 198 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 198 S C 2.036 176.460 174.600 -0.293 0.000 1.035 198 S CA 1.198 59.151 58.200 -0.413 0.000 1.018 198 S CB -0.574 62.672 63.200 0.077 0.000 0.876 198 S HN 0.246 nan 8.310 nan 0.000 0.448 199 L N 0.689 121.808 121.223 -0.173 0.000 2.217 199 L HA 0.092 4.432 4.340 -0.000 0.000 0.211 199 L C 2.506 179.288 176.870 -0.147 0.000 1.107 199 L CA 0.621 55.379 54.840 -0.136 0.000 0.783 199 L CB -0.460 41.539 42.059 -0.099 0.000 0.919 199 L HN 0.317 nan 8.230 nan 0.000 0.442 200 L N -0.487 120.631 121.223 -0.175 0.000 2.093 200 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 200 L C 2.101 178.872 176.870 -0.166 0.000 1.085 200 L CA 0.833 55.585 54.840 -0.147 0.000 0.755 200 L CB -0.437 41.543 42.059 -0.132 0.000 0.904 200 L HN 0.284 nan 8.230 nan 0.000 0.435 201 E N -0.377 119.668 120.200 -0.258 0.000 2.533 201 E HA -0.084 4.266 4.350 -0.000 0.000 0.203 201 E C 1.362 177.881 176.600 -0.134 0.000 1.101 201 E CA 0.510 56.777 56.400 -0.221 0.000 0.894 201 E CB 0.156 29.652 29.700 -0.339 0.000 0.843 201 E HN 0.363 nan 8.360 nan 0.000 0.552 202 V N -1.483 118.361 119.914 -0.116 0.000 3.154 202 V HA -0.073 4.047 4.120 -0.000 0.000 0.221 202 V C 1.832 177.885 176.094 -0.069 0.000 1.504 202 V CA 0.193 62.444 62.300 -0.081 0.000 1.243 202 V CB 0.401 32.176 31.823 -0.079 0.000 1.115 202 V HN -0.023 nan 8.190 nan 0.000 0.481 203 V N -0.038 119.832 119.914 -0.074 0.000 2.594 203 V HA -0.088 4.032 4.120 -0.000 0.000 0.253 203 V C 0.718 176.783 176.094 -0.049 0.000 1.069 203 V CA 1.221 63.484 62.300 -0.061 0.000 1.082 203 V CB -0.636 31.149 31.823 -0.063 0.000 0.680 203 V HN 0.769 nan 8.190 nan 0.000 0.469 204 Q N -0.427 119.342 119.800 -0.051 0.000 2.369 204 Q HA -0.153 4.187 4.340 -0.000 0.000 0.339 204 Q C 0.337 176.317 176.000 -0.033 0.000 1.305 204 Q CA 0.947 56.726 55.803 -0.040 0.000 0.876 204 Q CB -2.136 26.582 28.738 -0.033 0.000 1.016 204 Q HN 0.709 nan 8.270 nan 0.000 0.313 205 T N 0.205 114.740 114.554 -0.033 0.000 2.181 205 T HA -0.007 4.343 4.350 -0.000 0.000 0.548 205 T C 0.540 175.228 174.700 -0.021 0.000 0.864 205 T CA 1.298 63.383 62.100 -0.024 0.000 3.091 205 T CB -0.669 68.188 68.868 -0.018 0.000 1.584 205 T HN 0.813 nan 8.240 nan 0.000 0.354 206 G N 0.038 108.825 108.800 -0.022 0.000 2.711 206 G HA2 0.675 4.635 3.960 -0.000 0.000 0.288 206 G HA3 0.675 4.635 3.960 -0.000 0.000 0.288 206 G C 0.232 175.123 174.900 -0.015 0.000 1.451 206 G CA -0.012 45.077 45.100 -0.018 0.000 1.186 206 G HN 0.610 nan 8.290 nan 0.000 0.560 207 A N 3.119 125.934 122.820 -0.007 0.000 1.831 207 A HA 0.118 4.438 4.320 -0.000 0.000 0.213 207 A C 2.190 179.771 177.584 -0.005 0.000 1.223 207 A CA 1.849 53.886 52.037 -0.001 0.000 0.604 207 A CB -0.460 18.543 19.000 0.006 0.000 0.878 207 A HN 0.858 nan 8.150 nan 0.000 0.450 208 K N 0.201 120.598 120.400 -0.005 0.000 2.360 208 K HA -0.100 4.220 4.320 -0.000 0.000 0.201 208 K C 1.364 177.955 176.600 -0.016 0.000 1.046 208 K CA 1.708 57.991 56.287 -0.008 0.000 0.940 208 K CB -0.529 31.967 32.500 -0.006 0.000 0.748 208 K HN 0.495 nan 8.250 nan 0.000 0.465 209 N N 0.189 118.877 118.700 -0.020 0.000 2.453 209 N HA -0.000 4.740 4.740 -0.000 0.000 0.183 209 N C -0.266 175.222 175.510 -0.037 0.000 1.041 209 N CA 0.584 53.617 53.050 -0.029 0.000 0.900 209 N CB 0.140 38.609 38.487 -0.031 0.000 0.961 209 N HN 0.259 nan 8.380 nan 0.000 0.443 210 I N 0.963 121.512 120.570 -0.034 0.000 2.474 210 I HA 0.172 4.342 4.170 -0.000 0.000 0.294 210 I C -0.569 175.526 176.117 -0.038 0.000 1.005 210 I CA -0.733 60.541 61.300 -0.044 0.000 1.113 210 I CB 2.040 40.013 38.000 -0.047 0.000 1.289 210 I HN 0.017 nan 8.210 nan 0.000 0.436 211 E N 7.092 127.265 120.200 -0.046 0.000 2.224 211 E HA 0.582 4.932 4.350 -0.000 0.000 0.265 211 E C -1.555 175.018 176.600 -0.046 0.000 0.878 211 E CA -0.738 55.639 56.400 -0.038 0.000 0.759 211 E CB 2.307 31.988 29.700 -0.032 0.000 1.164 211 E HN 0.301 nan 8.360 nan 0.000 0.414 212 I N 2.389 122.933 120.570 -0.044 0.000 2.648 212 I HA 0.413 4.583 4.170 -0.000 0.000 0.304 212 I C -0.275 175.824 176.117 -0.029 0.000 1.009 212 I CA -0.748 60.521 61.300 -0.053 0.000 1.114 212 I CB 1.942 39.889 38.000 -0.088 0.000 1.293 212 I HN 0.687 nan 8.210 nan 0.000 0.449 213 T N 4.344 118.885 114.554 -0.022 0.000 3.011 213 T HA 0.467 4.817 4.350 -0.000 0.000 0.303 213 T C -0.573 174.134 174.700 0.012 0.000 0.997 213 T CA -0.364 61.737 62.100 0.001 0.000 1.007 213 T CB 1.940 70.812 68.868 0.006 0.000 1.017 213 T HN 0.205 nan 8.240 nan 0.000 0.443 214 V N 3.646 123.576 119.914 0.027 0.000 2.435 214 V HA 0.699 4.819 4.120 -0.000 0.000 0.290 214 V C -0.089 176.053 176.094 0.079 0.000 1.030 214 V CA -0.831 61.498 62.300 0.049 0.000 0.881 214 V CB 1.681 33.531 31.823 0.044 0.000 0.983 214 V HN 0.673 nan 8.190 nan 0.000 0.445 215 V N 5.748 125.739 119.914 0.127 0.000 2.407 215 V HA 0.617 4.737 4.120 -0.000 0.000 0.291 215 V C -0.302 175.973 176.094 0.301 0.000 1.018 215 V CA -0.373 62.041 62.300 0.190 0.000 0.842 215 V CB 1.292 33.237 31.823 0.202 0.000 0.996 215 V HN 0.924 nan 8.190 nan 0.000 0.426 216 K N 5.718 126.197 120.400 0.131 0.000 2.245 216 K HA 0.634 4.954 4.320 -0.000 0.000 0.234 216 K C -2.666 173.636 176.600 -0.497 0.000 1.021 216 K CA -2.015 54.212 56.287 -0.099 0.000 0.898 216 K CB 1.734 34.184 32.500 -0.084 0.000 1.163 216 K HN 0.430 nan 8.250 nan 0.000 0.459 217 P HA -0.068 nan 4.420 nan 0.000 0.271 217 P C -0.951 176.158 177.300 -0.319 0.000 1.233 217 P CA 0.314 62.878 63.100 -0.893 0.000 0.789 217 P CB 0.267 31.553 31.700 -0.690 0.000 0.951 218 D N 0.253 120.549 120.400 -0.173 0.000 2.699 218 D HA -0.156 4.484 4.640 -0.000 0.000 0.239 218 D C -0.519 175.768 176.300 -0.022 0.000 1.136 218 D CA 1.309 55.266 54.000 -0.072 0.000 0.668 218 D CB -1.598 39.156 40.800 -0.076 0.000 1.060 218 D HN 0.477 nan 8.370 nan 0.000 0.429 219 S N -1.063 114.660 115.700 0.040 0.000 3.561 219 S HA -0.246 4.224 4.470 -0.000 0.000 0.318 219 S C -0.026 174.599 174.600 0.042 0.000 1.181 219 S CA 1.007 59.251 58.200 0.073 0.000 0.916 219 S CB -0.581 62.656 63.200 0.062 0.000 0.966 219 S HN 0.579 nan 8.310 nan 0.000 0.550 220 D N 1.200 121.610 120.400 0.017 0.000 2.467 220 D HA 0.563 5.203 4.640 -0.000 0.000 0.220 220 D C -0.286 176.036 176.300 0.037 0.000 1.103 220 D CA -0.098 53.909 54.000 0.011 0.000 0.886 220 D CB 0.137 40.924 40.800 -0.021 0.000 1.025 220 D HN 0.438 nan 8.370 nan 0.000 0.514 221 I N 3.303 123.901 120.570 0.046 0.000 2.466 221 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 221 I C -0.762 175.379 176.117 0.041 0.000 1.026 221 I CA -1.148 60.185 61.300 0.055 0.000 1.078 221 I CB 2.265 40.301 38.000 0.061 0.000 1.249 221 I HN 0.046 nan 8.210 nan 0.000 0.429 222 V N 6.017 125.955 119.914 0.039 0.000 2.638 222 V HA 0.771 4.891 4.120 -0.000 0.000 0.306 222 V C -0.519 175.592 176.094 0.028 0.000 1.052 222 V CA -0.302 62.017 62.300 0.032 0.000 0.885 222 V CB 1.911 33.752 31.823 0.031 0.000 0.999 222 V HN 0.784 nan 8.190 nan 0.000 0.424 223 A N 7.243 130.077 122.820 0.023 0.000 2.366 223 A HA 0.669 4.989 4.320 -0.000 0.000 0.322 223 A C -0.410 177.185 177.584 0.018 0.000 1.397 223 A CA -0.467 51.580 52.037 0.017 0.000 0.984 223 A CB -0.060 18.949 19.000 0.015 0.000 1.149 223 A HN 0.874 nan 8.150 nan 0.000 0.540 224 L N 2.305 123.538 121.223 0.017 0.000 2.529 224 L HA 0.054 4.394 4.340 -0.000 0.000 0.287 224 L C 1.363 178.247 176.870 0.024 0.000 1.241 224 L CA 0.894 55.750 54.840 0.026 0.000 0.857 224 L CB 0.135 42.208 42.059 0.023 0.000 1.113 224 L HN 0.815 nan 8.230 nan 0.000 0.504 225 S N 0.805 116.524 115.700 0.033 0.000 2.617 225 S HA 0.259 4.729 4.470 -0.000 0.000 0.269 225 S C 1.287 175.904 174.600 0.030 0.000 1.292 225 S CA -0.226 57.990 58.200 0.027 0.000 1.010 225 S CB 0.990 64.206 63.200 0.027 0.000 0.944 225 S HN 0.580 nan 8.310 nan 0.000 0.536 226 S N 1.751 117.464 115.700 0.021 0.000 2.381 226 S HA -0.227 4.243 4.470 -0.000 0.000 0.230 226 S C 1.624 176.242 174.600 0.030 0.000 1.052 226 S CA 2.092 60.303 58.200 0.019 0.000 1.068 226 S CB -0.722 62.485 63.200 0.013 0.000 0.918 226 S HN 0.854 nan 8.310 nan 0.000 0.448 227 E N 1.286 121.504 120.200 0.030 0.000 2.028 227 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 227 E C 2.133 178.764 176.600 0.052 0.000 0.988 227 E CA 1.099 57.519 56.400 0.033 0.000 0.799 227 E CB -0.337 29.377 29.700 0.024 0.000 0.755 227 E HN 0.584 nan 8.360 nan 0.000 0.447 228 E N 0.110 120.349 120.200 0.066 0.000 2.160 228 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 228 E C 2.017 178.737 176.600 0.200 0.000 0.991 228 E CA 0.942 57.407 56.400 0.108 0.000 0.810 228 E CB -0.160 29.606 29.700 0.109 0.000 0.742 228 E HN 0.316 nan 8.360 nan 0.000 0.466 229 I N 0.777 121.437 120.570 0.150 0.000 2.333 229 I HA -0.192 3.978 4.170 -0.000 0.000 0.246 229 I C 2.269 178.483 176.117 0.162 0.000 1.106 229 I CA 0.610 62.008 61.300 0.165 0.000 1.411 229 I CB -0.249 37.783 38.000 0.054 0.000 1.082 229 I HN 0.051 nan 8.210 nan 0.000 0.420 230 N N 1.174 119.930 118.700 0.092 0.000 2.137 230 N HA -0.250 4.490 4.740 -0.000 0.000 0.190 230 N C 1.876 177.425 175.510 0.065 0.000 1.017 230 N CA 1.572 54.660 53.050 0.063 0.000 0.859 230 N CB -0.065 38.444 38.487 0.036 0.000 1.002 230 N HN 0.328 nan 8.380 nan 0.000 0.428 231 Q N -1.694 118.143 119.800 0.061 0.000 2.226 231 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 231 Q C 1.269 177.248 176.000 -0.035 0.000 0.975 231 Q CA 1.175 56.974 55.803 -0.007 0.000 0.866 231 Q CB -0.095 28.613 28.738 -0.050 0.000 0.915 231 Q HN 0.575 nan 8.270 nan 0.000 0.440 232 Y N -0.627 119.675 120.300 0.004 0.000 2.206 232 Y HA -0.172 4.378 4.550 -0.000 0.000 0.292 232 Y C 2.281 178.182 175.900 0.002 0.000 1.123 232 Y CA 0.780 58.883 58.100 0.006 0.000 1.142 232 Y CB -0.092 38.373 38.460 0.008 0.000 1.006 232 Y HN -0.129 nan 8.280 nan 0.000 0.518 233 V N -0.652 119.359 119.914 0.161 0.000 2.282 233 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 233 V C 2.167 178.291 176.094 0.049 0.000 1.057 233 V CA 2.421 64.769 62.300 0.080 0.000 1.032 233 V CB -1.228 30.623 31.823 0.046 0.000 0.645 233 V HN 0.434 nan 8.190 nan 0.000 0.447 234 T N -0.791 113.784 114.554 0.035 0.000 2.622 234 T HA -0.326 4.024 4.350 -0.000 0.000 0.266 234 T C 1.941 176.646 174.700 0.007 0.000 1.047 234 T CA 2.027 64.134 62.100 0.012 0.000 1.159 234 T CB -0.344 68.524 68.868 -0.001 0.000 0.863 234 T HN 0.498 nan 8.240 nan 0.000 0.422 235 Q N -0.043 119.753 119.800 -0.006 0.000 2.248 235 Q HA -0.087 4.253 4.340 -0.000 0.000 0.208 235 Q C 2.192 178.204 176.000 0.020 0.000 0.984 235 Q CA 1.139 56.933 55.803 -0.015 0.000 0.875 235 Q CB -0.269 28.427 28.738 -0.070 0.000 0.910 235 Q HN 0.576 nan 8.270 nan 0.000 0.433 236 I N 0.047 120.645 120.570 0.047 0.000 2.333 236 I HA -0.187 3.983 4.170 -0.000 0.000 0.246 236 I C 1.691 177.829 176.117 0.035 0.000 1.106 236 I CA 0.883 62.218 61.300 0.057 0.000 1.411 236 I CB -0.156 37.888 38.000 0.073 0.000 1.082 236 I HN 0.178 nan 8.210 nan 0.000 0.420 237 E N 0.479 120.693 120.200 0.024 0.000 2.472 237 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 237 E C 1.933 178.541 176.600 0.014 0.000 1.046 237 E CA 0.569 56.977 56.400 0.014 0.000 0.871 237 E CB 0.043 29.748 29.700 0.008 0.000 0.806 237 E HN 0.572 nan 8.360 nan 0.000 0.533 238 Q N 0.419 120.228 119.800 0.015 0.000 2.123 238 Q HA -0.026 4.314 4.340 -0.000 0.000 0.196 238 Q C 0.925 176.936 176.000 0.017 0.000 0.958 238 Q CA 0.522 56.332 55.803 0.011 0.000 0.841 238 Q CB 0.376 29.117 28.738 0.005 0.000 0.915 238 Q HN 0.182 nan 8.270 nan 0.000 0.455 239 E N 0.587 120.803 120.200 0.026 0.000 2.424 239 E HA -0.012 4.338 4.350 -0.000 0.000 0.237 239 E C 0.385 177.008 176.600 0.038 0.000 1.381 239 E CA 0.206 56.625 56.400 0.033 0.000 1.587 239 E CB 0.297 30.024 29.700 0.044 0.000 1.398 239 E HN 0.129 nan 8.360 nan 0.000 0.439 240 K N -0.707 119.710 120.400 0.029 0.000 2.824 240 K HA 0.046 4.366 4.320 -0.000 0.000 0.178 240 K C 1.502 178.113 176.600 0.019 0.000 1.749 240 K CA -0.043 56.260 56.287 0.027 0.000 1.342 240 K CB 0.453 32.968 32.500 0.024 0.000 1.902 240 K HN -0.060 nan 8.250 nan 0.000 0.618 241 Q N 0.783 120.591 119.800 0.014 0.000 2.302 241 Q HA 0.048 4.388 4.340 -0.000 0.000 0.202 241 Q C 0.872 176.878 176.000 0.009 0.000 0.936 241 Q CA 0.725 56.534 55.803 0.010 0.000 0.886 241 Q CB 0.535 29.277 28.738 0.007 0.000 0.986 241 Q HN 0.245 nan 8.270 nan 0.000 0.487 242 E N 0.388 120.594 120.200 0.010 0.000 2.333 242 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 242 E C 0.750 177.355 176.600 0.009 0.000 1.007 242 E CA 0.452 56.857 56.400 0.009 0.000 0.845 242 E CB 0.243 29.948 29.700 0.009 0.000 0.766 242 E HN 0.260 nan 8.360 nan 0.000 0.507 243 Q N 0.000 119.807 119.800 0.012 0.000 2.315 243 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 243 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 243 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481