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 3fok_1_D DATA FIRST_RESID 3 DATA SEQUENCE PPIISPESFE ALRRXRAAEP TXVAERFKQR RKRELLGEDG KLFIVAADHP DATA SEQUENCE ARGALAVGDN ETAXANRYEL LERXAIALSR PGVDGVLGTP DIIDDLAALG DATA SEQUENCE LLDDKIVVGS XNRGGLRGAS FEXDDRYTGY NVSSXVDRGV DFAKTLVRIN DATA SEQUENCE LSDAGTAPTL EATAHAVNEA AAAQLPIXLE PFXSNWVNGK VVNDLSTDAV DATA SEQUENCE IQSVAIAAGL GNDSSYTWXK LPVVEEXERV XESTTXPTLL LGGEGGXXPD DATA SEQUENCE ATFASWEHAL TLPGVRGLTV GRTLLYPQDG DVAAAVDTAA RLVHTDI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.299 177.300 -0.002 0.000 1.155 3 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 3 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 4 P HA 0.228 nan 4.420 nan 0.000 0.276 4 P C 1.229 178.513 177.300 -0.026 0.000 1.230 4 P CA -0.478 62.621 63.100 -0.000 0.000 0.776 4 P CB 1.605 33.317 31.700 0.021 0.000 0.888 5 I N 1.911 122.460 120.570 -0.036 0.000 2.226 5 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 5 I C 1.331 177.378 176.117 -0.117 0.000 1.100 5 I CA 1.157 62.419 61.300 -0.063 0.000 1.374 5 I CB -0.675 37.290 38.000 -0.059 0.000 1.057 5 I HN 0.344 nan 8.210 nan 0.000 0.413 6 I N 1.837 122.306 120.570 -0.170 0.000 2.337 6 I HA 0.107 4.276 4.170 -0.000 0.000 0.285 6 I C 0.716 176.669 176.117 -0.273 0.000 1.041 6 I CA -0.400 60.682 61.300 -0.362 0.000 1.199 6 I CB 0.847 38.379 38.000 -0.779 0.000 1.370 6 I HN 0.053 nan 8.210 nan 0.000 0.470 7 S N 7.100 122.695 115.700 -0.175 0.000 2.600 7 S HA 0.309 4.779 4.470 -0.000 0.000 0.265 7 S C -1.504 173.091 174.600 -0.008 0.000 1.325 7 S CA -1.026 57.137 58.200 -0.061 0.000 1.002 7 S CB 0.644 63.818 63.200 -0.043 0.000 0.921 7 S HN 0.451 nan 8.310 nan 0.000 0.554 8 P HA -0.009 nan 4.420 nan 0.000 0.230 8 P C 0.531 177.886 177.300 0.093 0.000 1.158 8 P CA 0.901 64.076 63.100 0.125 0.000 0.769 8 P CB 0.012 31.752 31.700 0.068 0.000 0.807 9 E N -0.319 119.905 120.200 0.040 0.000 2.112 9 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 9 E C 2.287 178.906 176.600 0.031 0.000 0.979 9 E CA 0.968 57.386 56.400 0.031 0.000 0.814 9 E CB -0.743 28.962 29.700 0.010 0.000 0.762 9 E HN 0.123 nan 8.360 nan 0.000 0.460 10 S N 0.120 115.810 115.700 -0.017 0.000 2.368 10 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 10 S C 1.492 176.097 174.600 0.008 0.000 1.029 10 S CA 0.772 58.934 58.200 -0.063 0.000 0.988 10 S CB -0.253 62.836 63.200 -0.185 0.000 0.838 10 S HN 0.153 nan 8.310 nan 0.000 0.462 11 F N 1.866 121.858 119.950 0.069 0.000 2.146 11 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 11 F C 2.469 178.335 175.800 0.111 0.000 1.096 11 F CA 1.170 59.252 58.000 0.137 0.000 1.275 11 F CB -0.852 38.252 39.000 0.172 0.000 1.008 11 F HN 0.165 nan 8.300 nan 0.000 0.480 12 E N 0.571 120.918 120.200 0.245 0.000 2.160 12 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 12 E C 2.058 178.730 176.600 0.121 0.000 0.991 12 E CA 1.401 57.888 56.400 0.144 0.000 0.810 12 E CB -0.394 29.355 29.700 0.083 0.000 0.742 12 E HN 0.242 nan 8.360 nan 0.000 0.466 13 A N 0.192 123.076 122.820 0.107 0.000 1.968 13 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 13 A C 2.112 179.750 177.584 0.090 0.000 1.169 13 A CA 1.197 53.278 52.037 0.074 0.000 0.638 13 A CB -0.623 18.403 19.000 0.043 0.000 0.812 13 A HN 0.384 nan 8.150 nan 0.000 0.446 14 L N 0.092 121.397 121.223 0.137 0.000 2.027 14 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 14 L C 2.402 179.349 176.870 0.128 0.000 1.074 14 L CA 1.909 56.834 54.840 0.142 0.000 0.745 14 L CB -0.621 41.577 42.059 0.231 0.000 0.898 14 L HN 0.344 nan 8.230 nan 0.000 0.433 15 R N -0.661 119.932 120.500 0.155 0.000 2.066 15 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 15 R C 1.458 177.806 176.300 0.081 0.000 1.131 15 R CA 0.689 56.860 56.100 0.118 0.000 0.955 15 R CB -0.417 29.964 30.300 0.135 0.000 0.851 15 R HN 0.336 nan 8.270 nan 0.000 0.432 19 A N 0.643 123.483 122.820 0.034 0.000 1.935 19 A HA 0.328 4.648 4.320 -0.000 0.000 0.214 19 A C 1.826 179.425 177.584 0.025 0.000 1.178 19 A CA 1.526 53.580 52.037 0.028 0.000 0.640 19 A CB -0.039 18.980 19.000 0.030 0.000 0.825 19 A HN 0.292 nan 8.150 nan 0.000 0.447 20 A N -1.072 121.764 122.820 0.026 0.000 2.259 20 A HA 0.346 4.666 4.320 -0.000 0.000 0.213 20 A C 0.597 178.194 177.584 0.022 0.000 1.209 20 A CA 0.260 52.310 52.037 0.022 0.000 0.910 20 A CB 0.300 19.313 19.000 0.022 0.000 0.946 20 A HN 0.392 nan 8.150 nan 0.000 0.497 21 E N 0.350 120.566 120.200 0.026 0.000 3.935 21 E HA 0.126 4.476 4.350 -0.000 0.000 0.226 21 E C -2.025 174.593 176.600 0.029 0.000 1.220 21 E CA -1.356 55.060 56.400 0.025 0.000 1.226 21 E CB 0.883 30.599 29.700 0.026 0.000 1.237 21 E HN 0.325 nan 8.360 nan 0.000 0.417 22 P HA -0.185 nan 4.420 nan 0.000 0.219 22 P C 0.766 178.087 177.300 0.034 0.000 1.146 22 P CA 1.139 64.257 63.100 0.030 0.000 0.808 22 P CB -0.158 31.556 31.700 0.023 0.000 0.779 26 A N 0.174 123.074 122.820 0.132 0.000 1.933 26 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 26 A C 1.880 179.546 177.584 0.137 0.000 1.175 26 A CA 2.481 54.593 52.037 0.126 0.000 0.628 26 A CB -0.366 18.660 19.000 0.044 0.000 0.814 26 A HN 0.703 nan 8.150 nan 0.000 0.444 27 E N -0.423 119.835 120.200 0.097 0.000 2.051 27 E HA -0.188 4.161 4.350 -0.000 0.000 0.192 27 E C 2.271 178.930 176.600 0.098 0.000 0.991 27 E CA 1.114 57.562 56.400 0.080 0.000 0.799 27 E CB -0.082 29.650 29.700 0.053 0.000 0.748 27 E HN 0.560 nan 8.360 nan 0.000 0.449 28 R N -0.709 119.849 120.500 0.097 0.000 2.152 28 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 28 R C 2.147 178.509 176.300 0.102 0.000 1.117 28 R CA 1.040 57.183 56.100 0.071 0.000 0.981 28 R CB -0.243 30.079 30.300 0.036 0.000 0.870 28 R HN 0.213 nan 8.270 nan 0.000 0.451 29 F N 1.650 121.610 119.950 0.017 0.000 2.146 29 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 29 F C 1.664 177.472 175.800 0.014 0.000 1.096 29 F CA 1.513 59.525 58.000 0.020 0.000 1.275 29 F CB 0.091 39.111 39.000 0.032 0.000 1.008 29 F HN -0.178 nan 8.300 nan 0.000 0.480 30 K N -0.603 119.974 120.400 0.294 0.000 2.296 30 K HA -0.069 4.251 4.320 -0.000 0.000 0.200 30 K C 1.689 178.355 176.600 0.110 0.000 1.048 30 K CA 0.728 57.116 56.287 0.169 0.000 0.966 30 K CB -0.149 32.404 32.500 0.089 0.000 0.754 30 K HN 0.363 nan 8.250 nan 0.000 0.466 31 Q N 0.787 120.641 119.800 0.091 0.000 2.444 31 Q HA 0.018 4.358 4.340 -0.000 0.000 0.206 31 Q C 0.207 176.231 176.000 0.039 0.000 0.948 31 Q CA -0.077 55.757 55.803 0.052 0.000 0.946 31 Q CB 0.278 29.039 28.738 0.038 0.000 1.027 31 Q HN 0.144 nan 8.270 nan 0.000 0.513 32 R N 1.648 122.179 120.500 0.052 0.000 2.585 32 R HA 0.003 4.343 4.340 -0.000 0.000 0.275 32 R C -0.505 175.808 176.300 0.022 0.000 1.018 32 R CA -0.001 56.110 56.100 0.018 0.000 1.072 32 R CB 0.523 30.831 30.300 0.012 0.000 0.953 32 R HN -0.011 nan 8.270 nan 0.000 0.419 33 R N 4.358 124.860 120.500 0.003 0.000 2.296 33 R HA 0.075 4.415 4.340 -0.000 0.000 0.323 33 R C -0.199 176.106 176.300 0.009 0.000 1.067 33 R CA 0.094 56.198 56.100 0.006 0.000 0.946 33 R CB 0.798 31.097 30.300 -0.001 0.000 0.991 33 R HN 0.552 nan 8.270 nan 0.000 0.448 34 K N 3.006 123.416 120.400 0.018 0.000 2.090 34 K HA 0.397 4.716 4.320 -0.000 0.000 0.249 34 K C 0.315 176.925 176.600 0.015 0.000 0.995 34 K CA -0.640 55.659 56.287 0.020 0.000 0.914 34 K CB 1.256 33.773 32.500 0.027 0.000 1.057 34 K HN 0.570 nan 8.250 nan 0.000 0.462 35 R N -0.392 120.119 120.500 0.017 0.000 2.855 35 R HA 0.359 4.699 4.340 -0.000 0.000 0.266 35 R C -0.853 175.461 176.300 0.022 0.000 1.034 35 R CA -1.116 54.995 56.100 0.018 0.000 0.944 35 R CB 0.734 31.044 30.300 0.018 0.000 1.219 35 R HN 0.273 nan 8.270 nan 0.000 0.474 36 E N 0.943 121.158 120.200 0.025 0.000 2.404 36 E HA -0.023 4.327 4.350 -0.000 0.000 0.261 36 E C 0.648 177.272 176.600 0.041 0.000 1.074 36 E CA -0.085 56.333 56.400 0.031 0.000 0.917 36 E CB 1.062 30.782 29.700 0.032 0.000 0.965 36 E HN 0.566 nan 8.360 nan 0.000 0.433 37 L N 1.970 123.220 121.223 0.045 0.000 1.976 37 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 37 L C 0.700 177.629 176.870 0.099 0.000 1.071 37 L CA 1.329 56.204 54.840 0.058 0.000 0.746 37 L CB 0.081 42.162 42.059 0.037 0.000 0.890 37 L HN 0.357 nan 8.230 nan 0.000 0.432 38 L N -0.302 120.990 121.223 0.114 0.000 2.289 38 L HA 0.358 4.698 4.340 -0.000 0.000 0.285 38 L C 0.685 177.607 176.870 0.087 0.000 1.049 38 L CA -0.543 54.378 54.840 0.135 0.000 0.804 38 L CB 1.329 43.486 42.059 0.163 0.000 1.195 38 L HN 0.060 nan 8.230 nan 0.000 0.428 39 G N 1.274 110.120 108.800 0.078 0.000 2.494 39 G HA2 0.133 4.093 3.960 -0.000 0.000 0.270 39 G HA3 0.133 4.093 3.960 -0.000 0.000 0.270 39 G C 0.486 175.397 174.900 0.019 0.000 1.423 39 G CA -0.181 44.936 45.100 0.028 0.000 1.055 39 G HN 0.693 nan 8.290 nan 0.000 0.536 40 E N 0.177 120.371 120.200 -0.010 0.000 2.110 40 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 40 E C 1.968 178.568 176.600 0.000 0.000 0.988 40 E CA 1.446 57.843 56.400 -0.006 0.000 0.804 40 E CB 0.028 29.717 29.700 -0.019 0.000 0.745 40 E HN 0.606 nan 8.360 nan 0.000 0.458 41 D N -0.934 119.459 120.400 -0.012 0.000 2.340 41 D HA 0.040 4.680 4.640 -0.000 0.000 0.220 41 D C 1.194 177.530 176.300 0.060 0.000 1.039 41 D CA 0.708 54.718 54.000 0.016 0.000 0.866 41 D CB -0.133 40.668 40.800 0.002 0.000 0.913 41 D HN 0.200 nan 8.370 nan 0.000 0.523 42 G N 0.347 109.190 108.800 0.072 0.000 2.180 42 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.263 42 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.263 42 G C 0.254 175.254 174.900 0.166 0.000 0.989 42 G CA 0.733 45.898 45.100 0.108 0.000 0.692 42 G HN 0.442 nan 8.290 nan 0.000 0.526 43 K N -1.098 119.429 120.400 0.211 0.000 2.123 43 K HA 0.884 5.204 4.320 -0.000 0.000 0.248 43 K C -0.348 176.469 176.600 0.363 0.000 0.969 43 K CA -0.880 55.574 56.287 0.278 0.000 0.882 43 K CB 1.576 34.265 32.500 0.316 0.000 1.080 43 K HN 0.176 nan 8.250 nan 0.000 0.441 44 L N 1.919 123.300 121.223 0.263 0.000 2.431 44 L HA 0.562 4.902 4.340 -0.000 0.000 0.266 44 L C -1.891 175.070 176.870 0.151 0.000 0.978 44 L CA -0.554 54.418 54.840 0.219 0.000 0.822 44 L CB 1.524 43.690 42.059 0.178 0.000 1.310 44 L HN 0.516 nan 8.230 nan 0.000 0.409 45 F N 6.271 126.174 119.950 -0.080 0.000 2.553 45 F HA 0.690 5.217 4.527 -0.000 0.000 0.335 45 F C -1.372 174.378 175.800 -0.083 0.000 1.148 45 F CA -1.324 56.595 58.000 -0.134 0.000 0.963 45 F CB 0.944 39.809 39.000 -0.226 0.000 1.217 45 F HN 0.278 nan 8.300 nan 0.000 0.441 46 I N 6.412 126.882 120.570 -0.166 0.000 2.509 46 I HA 0.432 4.602 4.170 -0.000 0.000 0.293 46 I C -0.924 174.994 176.117 -0.332 0.000 1.020 46 I CA -1.234 59.871 61.300 -0.325 0.000 1.088 46 I CB 2.236 40.099 38.000 -0.228 0.000 1.267 46 I HN 0.220 nan 8.210 nan 0.000 0.430 47 V N 5.035 124.735 119.914 -0.358 0.000 2.407 47 V HA 0.594 4.714 4.120 -0.000 0.000 0.278 47 V C 0.458 176.503 176.094 -0.082 0.000 1.037 47 V CA -0.551 61.631 62.300 -0.198 0.000 0.900 47 V CB 1.226 32.927 31.823 -0.203 0.000 0.983 47 V HN 0.810 nan 8.190 nan 0.000 0.459 48 A N 3.801 126.625 122.820 0.007 0.000 2.306 48 A HA 0.858 5.178 4.320 -0.000 0.000 0.314 48 A C 0.435 178.134 177.584 0.191 0.000 1.164 48 A CA 0.022 52.093 52.037 0.057 0.000 0.822 48 A CB 1.294 20.323 19.000 0.048 0.000 1.130 48 A HN 1.590 nan 8.150 nan 0.000 0.496 49 A N 2.206 125.119 122.820 0.155 0.000 2.958 49 A HA 0.425 4.744 4.320 -0.000 0.000 0.214 49 A C 0.001 177.694 177.584 0.181 0.000 0.902 49 A CA 0.280 52.469 52.037 0.254 0.000 1.136 49 A CB 0.004 19.096 19.000 0.154 0.000 1.250 49 A HN 0.755 nan 8.150 nan 0.000 0.497 50 D N -1.390 119.021 120.400 0.019 0.000 2.368 50 D HA 0.056 4.695 4.640 -0.000 0.000 0.218 50 D C 0.719 176.967 176.300 -0.087 0.000 1.112 50 D CA 0.137 54.108 54.000 -0.048 0.000 0.834 50 D CB -0.471 40.274 40.800 -0.092 0.000 0.953 50 D HN 0.527 nan 8.370 nan 0.000 0.505 51 H N 0.963 120.041 119.070 0.012 0.000 2.363 51 H HA 0.050 4.606 4.556 -0.000 0.000 0.301 51 H C -0.755 174.567 175.328 -0.010 0.000 1.074 51 H CA 1.250 57.296 56.048 -0.002 0.000 1.354 51 H CB -1.778 27.981 29.762 -0.006 0.000 1.397 51 H HN 0.245 nan 8.280 nan 0.000 0.516 52 P HA -0.227 nan 4.420 nan 0.000 0.215 52 P C 1.466 178.786 177.300 0.034 0.000 1.163 52 P CA 2.224 65.361 63.100 0.061 0.000 0.894 52 P CB -0.177 31.554 31.700 0.052 0.000 0.791 53 A N -0.698 122.137 122.820 0.026 0.000 2.131 53 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 53 A C 2.203 179.791 177.584 0.006 0.000 1.158 53 A CA 1.329 53.371 52.037 0.008 0.000 0.665 53 A CB -1.102 17.895 19.000 -0.003 0.000 0.795 53 A HN 0.088 nan 8.150 nan 0.000 0.460 54 R N -1.133 119.371 120.500 0.008 0.000 2.359 54 R HA 0.241 4.581 4.340 -0.000 0.000 0.231 54 R C 1.002 177.305 176.300 0.004 0.000 0.913 54 R CA 0.689 56.790 56.100 0.001 0.000 1.075 54 R CB -0.234 30.056 30.300 -0.016 0.000 1.087 54 R HN 0.661 nan 8.270 nan 0.000 0.515 55 G N -0.020 108.787 108.800 0.011 0.000 2.160 55 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 55 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 55 G C -0.159 174.738 174.900 -0.004 0.000 1.022 55 G CA 0.201 45.303 45.100 0.003 0.000 0.741 55 G HN 0.445 nan 8.290 nan 0.000 0.508 56 A N 0.287 123.113 122.820 0.010 0.000 2.508 56 A HA 0.717 5.037 4.320 -0.000 0.000 0.336 56 A C 0.904 178.483 177.584 -0.010 0.000 1.360 56 A CA -0.481 51.558 52.037 0.004 0.000 0.841 56 A CB 0.311 19.330 19.000 0.032 0.000 1.136 56 A HN 0.450 nan 8.150 nan 0.000 0.489 57 L N 0.956 122.151 121.223 -0.047 0.000 2.607 57 L HA 0.239 4.579 4.340 -0.000 0.000 0.228 57 L C 1.430 178.205 176.870 -0.158 0.000 1.123 57 L CA 0.737 55.521 54.840 -0.092 0.000 0.890 57 L CB -1.661 40.355 42.059 -0.073 0.000 1.103 57 L HN 0.685 nan 8.230 nan 0.000 0.468 58 A N -0.304 122.438 122.820 -0.130 0.000 2.332 58 A HA 0.476 4.796 4.320 -0.000 0.000 0.258 58 A C 1.057 178.527 177.584 -0.189 0.000 1.087 58 A CA 0.014 51.964 52.037 -0.145 0.000 0.802 58 A CB 1.303 20.247 19.000 -0.094 0.000 1.042 58 A HN 0.009 nan 8.150 nan 0.000 0.489 59 V N -0.032 119.775 119.914 -0.178 0.000 3.180 59 V HA 0.366 4.486 4.120 -0.000 0.000 0.246 59 V C 1.309 177.350 176.094 -0.088 0.000 1.545 59 V CA 0.735 62.939 62.300 -0.159 0.000 1.138 59 V CB 0.472 32.155 31.823 -0.233 0.000 0.978 59 V HN 1.414 nan 8.190 nan 0.000 0.437 60 G N -0.379 108.372 108.800 -0.081 0.000 4.378 60 G HA2 0.054 4.013 3.960 -0.000 0.000 0.191 60 G HA3 0.054 4.013 3.960 -0.000 0.000 0.191 60 G C -0.563 174.308 174.900 -0.048 0.000 0.748 60 G CA 0.449 45.520 45.100 -0.049 0.000 0.826 60 G HN 0.328 nan 8.290 nan 0.000 0.464 61 D N 0.862 121.221 120.400 -0.068 0.000 2.425 61 D HA 0.344 4.984 4.640 -0.000 0.000 0.240 61 D C 0.489 176.740 176.300 -0.081 0.000 1.080 61 D CA -0.545 53.418 54.000 -0.062 0.000 0.836 61 D CB 0.988 41.751 40.800 -0.062 0.000 1.125 61 D HN -0.089 nan 8.370 nan 0.000 0.525 62 N N 3.318 121.982 118.700 -0.060 0.000 2.038 62 N HA -0.172 4.568 4.740 -0.000 0.000 0.192 62 N C 1.513 176.985 175.510 -0.064 0.000 1.080 62 N CA 1.442 54.456 53.050 -0.060 0.000 0.867 62 N CB -0.268 38.194 38.487 -0.042 0.000 1.055 62 N HN 0.713 nan 8.380 nan 0.000 0.430 63 E N 0.589 120.762 120.200 -0.045 0.000 2.017 63 E HA -0.207 4.142 4.350 -0.000 0.000 0.220 63 E C 1.432 178.003 176.600 -0.048 0.000 1.032 63 E CA 1.653 58.030 56.400 -0.038 0.000 0.888 63 E CB -1.461 28.224 29.700 -0.024 0.000 0.801 63 E HN 0.480 nan 8.360 nan 0.000 0.503 64 T N 0.705 115.236 114.554 -0.039 0.000 2.533 64 T HA 0.295 4.645 4.350 -0.000 0.000 0.366 64 T C 0.713 175.358 174.700 -0.091 0.000 1.055 64 T CA 1.438 63.517 62.100 -0.035 0.000 1.043 64 T CB -0.494 68.368 68.868 -0.012 0.000 1.044 64 T HN 1.224 nan 8.240 nan 0.000 0.535 68 N N 0.306 119.036 118.700 0.050 0.000 2.439 68 N HA 0.327 5.067 4.740 -0.000 0.000 0.243 68 N C 0.844 176.387 175.510 0.055 0.000 1.088 68 N CA -0.295 52.796 53.050 0.068 0.000 0.940 68 N CB 0.719 39.261 38.487 0.092 0.000 1.180 68 N HN 0.299 nan 8.380 nan 0.000 0.505 69 R N 3.361 123.845 120.500 -0.026 0.000 2.120 69 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 69 R C 0.638 176.821 176.300 -0.196 0.000 1.123 69 R CA 1.809 57.833 56.100 -0.127 0.000 0.975 69 R CB -0.469 29.684 30.300 -0.246 0.000 0.866 69 R HN 0.681 nan 8.270 nan 0.000 0.446 70 Y N 0.513 120.717 120.300 -0.161 0.000 2.242 70 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 70 Y C 2.069 177.963 175.900 -0.010 0.000 1.137 70 Y CA 1.822 59.725 58.100 -0.328 0.000 1.181 70 Y CB -0.059 38.011 38.460 -0.650 0.000 0.989 70 Y HN 0.225 nan 8.280 nan 0.000 0.527 71 E N -0.118 120.175 120.200 0.155 0.000 2.152 71 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 71 E C 2.173 178.833 176.600 0.099 0.000 0.983 71 E CA 0.692 57.177 56.400 0.141 0.000 0.818 71 E CB -0.274 29.502 29.700 0.127 0.000 0.758 71 E HN 0.432 nan 8.360 nan 0.000 0.467 72 L N 1.069 122.357 121.223 0.109 0.000 2.012 72 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 72 L C 2.315 179.221 176.870 0.060 0.000 1.073 72 L CA 1.196 56.094 54.840 0.095 0.000 0.748 72 L CB -0.131 42.004 42.059 0.126 0.000 0.891 72 L HN 0.199 nan 8.230 nan 0.000 0.431 73 L N -0.665 120.618 121.223 0.100 0.000 2.083 73 L HA -0.210 4.129 4.340 -0.000 0.000 0.209 73 L C 2.704 179.648 176.870 0.124 0.000 1.083 73 L CA 0.964 55.882 54.840 0.129 0.000 0.752 73 L CB -0.599 41.602 42.059 0.237 0.000 0.899 73 L HN 0.300 nan 8.230 nan 0.000 0.433 74 E N 0.636 120.943 120.200 0.177 0.000 2.031 74 E HA -0.098 4.251 4.350 -0.000 0.000 0.193 74 E C 1.204 177.816 176.600 0.020 0.000 0.994 74 E CA 0.748 57.215 56.400 0.111 0.000 0.800 74 E CB 0.042 29.833 29.700 0.153 0.000 0.752 74 E HN 0.416 nan 8.360 nan 0.000 0.447 78 I N 1.187 121.742 120.570 -0.024 0.000 2.142 78 I HA -0.223 3.946 4.170 -0.000 0.000 0.240 78 I C 2.955 179.065 176.117 -0.011 0.000 1.078 78 I CA 1.537 62.827 61.300 -0.016 0.000 1.343 78 I CB -0.329 37.663 38.000 -0.014 0.000 1.046 78 I HN 0.432 nan 8.210 nan 0.000 0.405 79 A N 1.038 123.846 122.820 -0.019 0.000 1.883 79 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 79 A C 2.279 179.840 177.584 -0.040 0.000 1.186 79 A CA 1.585 53.612 52.037 -0.017 0.000 0.624 79 A CB -1.006 17.970 19.000 -0.041 0.000 0.822 79 A HN 0.421 nan 8.150 nan 0.000 0.444 80 L N 0.547 121.736 121.223 -0.056 0.000 2.275 80 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 80 L C 2.772 179.622 176.870 -0.033 0.000 1.119 80 L CA 1.360 56.163 54.840 -0.062 0.000 0.790 80 L CB -0.384 41.636 42.059 -0.066 0.000 0.919 80 L HN 0.645 nan 8.230 nan 0.000 0.443 81 S N -1.329 114.359 115.700 -0.019 0.000 2.470 81 S HA 0.037 4.507 4.470 -0.000 0.000 0.225 81 S C 1.077 175.684 174.600 0.012 0.000 1.006 81 S CA -0.249 57.947 58.200 -0.008 0.000 0.934 81 S CB -0.028 63.165 63.200 -0.010 0.000 0.778 81 S HN 0.177 nan 8.310 nan 0.000 0.517 82 R N 3.372 123.888 120.500 0.026 0.000 2.491 82 R HA 0.372 4.712 4.340 -0.000 0.000 0.283 82 R C -2.620 173.725 176.300 0.076 0.000 1.072 82 R CA -2.497 53.636 56.100 0.055 0.000 1.048 82 R CB -0.844 29.506 30.300 0.083 0.000 0.983 82 R HN 0.333 nan 8.270 nan 0.000 0.450 83 P HA 0.035 nan 4.420 nan 0.000 0.268 83 P C 0.564 177.964 177.300 0.165 0.000 1.205 83 P CA 0.406 63.563 63.100 0.095 0.000 0.771 83 P CB 0.774 32.516 31.700 0.071 0.000 0.858 84 G N 1.566 110.498 108.800 0.219 0.000 2.259 84 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.217 84 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.217 84 G C 0.035 175.201 174.900 0.444 0.000 1.001 84 G CA 0.048 45.388 45.100 0.401 0.000 0.627 84 G HN 0.737 nan 8.290 nan 0.000 0.501 85 V N -0.452 119.603 119.914 0.235 0.000 2.389 85 V HA 0.593 4.713 4.120 -0.000 0.000 0.264 85 V C 0.885 176.965 176.094 -0.023 0.000 1.049 85 V CA 0.221 62.497 62.300 -0.041 0.000 0.932 85 V CB 1.224 32.910 31.823 -0.228 0.000 1.011 85 V HN 0.165 nan 8.190 nan 0.000 0.475 86 D N 4.128 124.529 120.400 0.002 0.000 2.234 86 D HA 0.233 4.873 4.640 -0.000 0.000 0.205 86 D C 0.925 177.197 176.300 -0.047 0.000 0.962 86 D CA 1.679 55.699 54.000 0.033 0.000 0.855 86 D CB 0.917 41.785 40.800 0.114 0.000 0.951 86 D HN 0.894 nan 8.370 nan 0.000 0.500 87 G N -0.453 108.265 108.800 -0.136 0.000 2.427 87 G HA2 0.388 4.347 3.960 -0.000 0.000 0.306 87 G HA3 0.388 4.347 3.960 -0.000 0.000 0.306 87 G C -2.030 172.764 174.900 -0.177 0.000 1.280 87 G CA -0.271 44.751 45.100 -0.129 0.000 0.837 87 G HN 0.067 nan 8.290 nan 0.000 0.482 88 V N -0.511 119.325 119.914 -0.130 0.000 2.925 88 V HA 0.834 4.954 4.120 -0.000 0.000 0.311 88 V C -1.596 174.442 176.094 -0.093 0.000 1.104 88 V CA -0.884 61.346 62.300 -0.117 0.000 0.954 88 V CB 1.856 33.629 31.823 -0.083 0.000 1.022 88 V HN 1.323 nan 8.190 nan 0.000 0.427 89 L N 5.929 127.102 121.223 -0.084 0.000 2.305 89 L HA 1.067 5.406 4.340 -0.000 0.000 0.284 89 L C -0.098 176.765 176.870 -0.012 0.000 1.013 89 L CA 0.750 55.547 54.840 -0.071 0.000 0.819 89 L CB 1.048 43.038 42.059 -0.115 0.000 1.227 89 L HN 0.985 nan 8.230 nan 0.000 0.417 90 G N 1.605 110.428 108.800 0.040 0.000 2.649 90 G HA2 0.469 4.429 3.960 -0.000 0.000 0.290 90 G HA3 0.469 4.429 3.960 -0.000 0.000 0.290 90 G C -1.171 173.837 174.900 0.180 0.000 1.426 90 G CA -0.083 45.068 45.100 0.086 0.000 0.794 90 G HN 0.726 nan 8.290 nan 0.000 0.483 91 T N -0.714 113.917 114.554 0.130 0.000 2.816 91 T HA 0.450 4.800 4.350 -0.000 0.000 0.282 91 T C -1.211 173.533 174.700 0.073 0.000 0.993 91 T CA -1.158 61.003 62.100 0.102 0.000 0.994 91 T CB 1.411 70.286 68.868 0.012 0.000 1.025 91 T HN 0.089 nan 8.240 nan 0.000 0.529 92 P HA -0.125 nan 4.420 nan 0.000 0.216 92 P C 1.222 178.489 177.300 -0.054 0.000 1.150 92 P CA 1.255 64.149 63.100 -0.343 0.000 0.843 92 P CB -0.023 31.277 31.700 -0.666 0.000 0.787 93 D N -0.785 119.584 120.400 -0.052 0.000 2.144 93 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 93 D C 1.830 178.140 176.300 0.017 0.000 0.984 93 D CA 1.195 55.186 54.000 -0.015 0.000 0.834 93 D CB -0.965 39.818 40.800 -0.028 0.000 0.955 93 D HN 0.095 nan 8.370 nan 0.000 0.465 94 I N 1.001 121.592 120.570 0.036 0.000 2.163 94 I HA -0.186 3.983 4.170 -0.000 0.000 0.240 94 I C 2.628 178.783 176.117 0.064 0.000 1.081 94 I CA 0.521 61.849 61.300 0.047 0.000 1.353 94 I CB -0.660 37.376 38.000 0.060 0.000 1.054 94 I HN 0.003 nan 8.210 nan 0.000 0.407 95 I N 1.100 121.743 120.570 0.122 0.000 2.127 95 I HA -0.294 3.875 4.170 -0.000 0.000 0.241 95 I C 2.282 178.465 176.117 0.109 0.000 1.075 95 I CA 1.590 62.977 61.300 0.146 0.000 1.334 95 I CB -1.529 36.684 38.000 0.354 0.000 1.040 95 I HN 0.247 nan 8.210 nan 0.000 0.405 96 D N 0.911 121.422 120.400 0.185 0.000 2.172 96 D HA -0.214 4.425 4.640 -0.000 0.000 0.196 96 D C 1.775 178.115 176.300 0.065 0.000 0.999 96 D CA 1.457 55.558 54.000 0.169 0.000 0.856 96 D CB -0.228 40.659 40.800 0.144 0.000 0.934 96 D HN 0.350 nan 8.370 nan 0.000 0.453 97 D N 0.001 120.426 120.400 0.042 0.000 2.097 97 D HA -0.034 4.606 4.640 -0.000 0.000 0.197 97 D C 2.362 178.662 176.300 0.001 0.000 0.984 97 D CA 0.324 54.341 54.000 0.028 0.000 0.826 97 D CB -0.281 40.535 40.800 0.027 0.000 0.973 97 D HN 0.188 nan 8.370 nan 0.000 0.460 98 L N 0.365 121.576 121.223 -0.021 0.000 2.083 98 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 98 L C 2.431 179.227 176.870 -0.124 0.000 1.083 98 L CA 1.042 55.845 54.840 -0.061 0.000 0.752 98 L CB -0.465 41.554 42.059 -0.066 0.000 0.899 98 L HN -0.006 nan 8.230 nan 0.000 0.433 99 A N 0.298 123.008 122.820 -0.183 0.000 1.855 99 A HA -0.148 4.171 4.320 -0.000 0.000 0.215 99 A C 2.578 180.081 177.584 -0.135 0.000 1.191 99 A CA 1.694 53.552 52.037 -0.298 0.000 0.613 99 A CB -0.776 17.918 19.000 -0.510 0.000 0.829 99 A HN 0.371 nan 8.150 nan 0.000 0.442 100 A N -0.807 121.982 122.820 -0.051 0.000 1.940 100 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 100 A C 1.931 179.499 177.584 -0.027 0.000 1.176 100 A CA 1.763 53.793 52.037 -0.012 0.000 0.631 100 A CB -0.515 18.499 19.000 0.023 0.000 0.814 100 A HN 0.393 nan 8.150 nan 0.000 0.446 101 L N -1.372 119.827 121.223 -0.041 0.000 2.275 101 L HA 0.076 4.416 4.340 -0.000 0.000 0.215 101 L C 2.028 178.858 176.870 -0.067 0.000 1.119 101 L CA 1.567 56.372 54.840 -0.057 0.000 0.790 101 L CB -1.193 40.825 42.059 -0.069 0.000 0.919 101 L HN 0.747 nan 8.230 nan 0.000 0.443 102 G N -1.441 107.311 108.800 -0.079 0.000 2.175 102 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 102 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 102 G C 0.961 175.809 174.900 -0.087 0.000 0.982 102 G CA 0.363 45.415 45.100 -0.079 0.000 0.641 102 G HN 0.351 nan 8.290 nan 0.000 0.527 103 L N -0.248 120.919 121.223 -0.093 0.000 2.711 103 L HA 0.215 4.555 4.340 -0.000 0.000 0.242 103 L C 1.892 178.702 176.870 -0.100 0.000 1.153 103 L CA 0.196 54.985 54.840 -0.086 0.000 0.898 103 L CB -0.038 41.974 42.059 -0.078 0.000 1.044 103 L HN 0.213 nan 8.230 nan 0.000 0.437 104 L N -1.382 119.763 121.223 -0.130 0.000 2.728 104 L HA 0.206 4.546 4.340 -0.000 0.000 0.238 104 L C 0.570 177.377 176.870 -0.104 0.000 1.143 104 L CA 0.323 55.075 54.840 -0.146 0.000 0.937 104 L CB -0.219 41.681 42.059 -0.264 0.000 1.225 104 L HN 0.067 nan 8.230 nan 0.000 0.507 105 D N 0.969 121.324 120.400 -0.076 0.000 2.414 105 D HA -0.015 4.625 4.640 -0.000 0.000 0.242 105 D C 0.096 176.376 176.300 -0.033 0.000 1.129 105 D CA 0.318 54.290 54.000 -0.046 0.000 0.885 105 D CB 0.748 41.526 40.800 -0.036 0.000 1.198 105 D HN 0.083 nan 8.370 nan 0.000 0.437 106 D N 1.163 121.552 120.400 -0.018 0.000 2.701 106 D HA -0.171 4.469 4.640 -0.000 0.000 0.235 106 D C -0.256 176.038 176.300 -0.010 0.000 1.155 106 D CA 1.159 55.154 54.000 -0.008 0.000 0.649 106 D CB -0.177 40.619 40.800 -0.005 0.000 1.050 106 D HN 0.328 nan 8.370 nan 0.000 0.425 107 K N -0.012 120.377 120.400 -0.018 0.000 2.443 107 K HA 0.477 4.797 4.320 -0.000 0.000 0.251 107 K C 0.089 176.681 176.600 -0.013 0.000 0.972 107 K CA -0.946 55.326 56.287 -0.024 0.000 0.833 107 K CB 2.022 34.491 32.500 -0.051 0.000 1.317 107 K HN -0.114 nan 8.250 nan 0.000 0.441 108 I N 2.400 122.962 120.570 -0.013 0.000 2.325 108 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 108 I C 0.041 176.150 176.117 -0.013 0.000 1.019 108 I CA -0.735 60.569 61.300 0.006 0.000 1.302 108 I CB 0.854 38.867 38.000 0.021 0.000 1.401 108 I HN 0.144 nan 8.210 nan 0.000 0.485 109 V N 7.868 127.788 119.914 0.010 0.000 2.407 109 V HA 0.391 4.511 4.120 -0.000 0.000 0.278 109 V C 0.173 176.261 176.094 -0.009 0.000 1.037 109 V CA -0.615 61.687 62.300 0.003 0.000 0.900 109 V CB 1.949 33.810 31.823 0.063 0.000 0.983 109 V HN 0.408 nan 8.190 nan 0.000 0.459 110 V N 3.957 123.840 119.914 -0.051 0.000 2.448 110 V HA 0.748 4.868 4.120 -0.000 0.000 0.295 110 V C 0.590 176.622 176.094 -0.103 0.000 1.025 110 V CA -0.390 61.863 62.300 -0.079 0.000 0.859 110 V CB 1.821 33.538 31.823 -0.176 0.000 0.988 110 V HN 0.943 nan 8.190 nan 0.000 0.431 111 G N 2.105 110.791 108.800 -0.190 0.000 2.379 111 G HA2 0.524 4.484 3.960 -0.000 0.000 0.327 111 G HA3 0.524 4.484 3.960 -0.000 0.000 0.327 111 G C -0.203 174.744 174.900 0.077 0.000 1.145 111 G CA -0.231 44.761 45.100 -0.180 0.000 0.905 111 G HN 0.661 nan 8.290 nan 0.000 0.466 115 R N 1.285 121.702 120.500 -0.139 0.000 2.538 115 R HA 0.362 4.701 4.340 -0.000 0.000 0.372 115 R C 1.579 177.873 176.300 -0.010 0.000 0.950 115 R CA 0.391 56.453 56.100 -0.064 0.000 1.168 115 R CB 0.089 30.364 30.300 -0.040 0.000 1.542 115 R HN 0.829 nan 8.270 nan 0.000 0.536 116 G N 0.090 108.888 108.800 -0.002 0.000 2.442 116 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 116 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 116 G C 0.895 175.906 174.900 0.185 0.000 1.141 116 G CA 0.807 45.959 45.100 0.086 0.000 0.763 116 G HN 0.340 nan 8.290 nan 0.000 0.554 117 G N 0.759 109.625 108.800 0.110 0.000 2.924 117 G HA2 0.412 4.372 3.960 -0.000 0.000 0.273 117 G HA3 0.412 4.372 3.960 -0.000 0.000 0.273 117 G C 0.256 175.162 174.900 0.010 0.000 0.734 117 G CA -0.607 44.551 45.100 0.097 0.000 2.065 117 G HN 0.352 nan 8.290 nan 0.000 0.580 118 L N 0.628 121.865 121.223 0.024 0.000 2.514 118 L HA 0.099 4.439 4.340 -0.000 0.000 0.280 118 L C 1.510 178.308 176.870 -0.120 0.000 1.223 118 L CA -0.285 54.530 54.840 -0.041 0.000 0.864 118 L CB 0.491 42.547 42.059 -0.006 0.000 1.118 118 L HN 0.397 nan 8.230 nan 0.000 0.494 119 R N 2.001 122.452 120.500 -0.081 0.000 2.484 119 R HA 0.124 4.464 4.340 -0.000 0.000 0.293 119 R C 0.978 177.220 176.300 -0.096 0.000 1.023 119 R CA 0.964 57.012 56.100 -0.087 0.000 1.037 119 R CB 0.142 30.406 30.300 -0.059 0.000 0.951 119 R HN 0.914 nan 8.270 nan 0.000 0.418 120 G N 2.062 110.808 108.800 -0.089 0.000 2.179 120 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 120 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 120 G C 0.025 174.863 174.900 -0.104 0.000 0.977 120 G CA 0.147 45.212 45.100 -0.059 0.000 0.641 120 G HN 0.912 nan 8.290 nan 0.000 0.533 121 A N 0.405 123.080 122.820 -0.243 0.000 2.340 121 A HA 0.764 5.083 4.320 -0.000 0.000 0.268 121 A C 1.686 179.092 177.584 -0.296 0.000 1.100 121 A CA 1.084 52.803 52.037 -0.529 0.000 0.803 121 A CB 0.655 18.840 19.000 -1.358 0.000 1.043 121 A HN 1.585 nan 8.150 nan 0.000 0.488 122 S N 0.630 116.183 115.700 -0.244 0.000 2.447 122 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 122 S C 0.727 175.390 174.600 0.105 0.000 1.006 122 S CA 1.464 59.639 58.200 -0.042 0.000 0.957 122 S CB -0.585 62.607 63.200 -0.013 0.000 0.773 122 S HN 1.180 nan 8.310 nan 0.000 0.507 123 F N 2.087 122.126 119.950 0.148 0.000 2.684 123 F HA 0.521 5.048 4.527 -0.000 0.000 0.298 123 F C 0.333 176.219 175.800 0.143 0.000 1.120 123 F CA -1.626 56.458 58.000 0.140 0.000 1.332 123 F CB -0.857 38.190 39.000 0.078 0.000 0.986 123 F HN 0.266 nan 8.300 nan 0.000 0.524 127 D N 1.798 122.266 120.400 0.113 0.000 2.541 127 D HA 0.099 4.738 4.640 -0.000 0.000 0.231 127 D C 0.305 176.629 176.300 0.040 0.000 1.163 127 D CA 0.051 54.088 54.000 0.061 0.000 1.077 127 D CB 0.104 40.908 40.800 0.007 0.000 1.110 127 D HN 0.335 nan 8.370 nan 0.000 0.499 128 R N 1.163 121.708 120.500 0.076 0.000 2.694 128 R HA 0.067 4.407 4.340 -0.000 0.000 0.268 128 R C 0.008 176.332 176.300 0.040 0.000 1.061 128 R CA -0.124 56.046 56.100 0.117 0.000 1.133 128 R CB 0.501 30.856 30.300 0.092 0.000 1.020 128 R HN 0.312 nan 8.270 nan 0.000 0.475 129 Y N 1.028 121.348 120.300 0.033 0.000 2.585 129 Y HA 0.015 4.565 4.550 -0.000 0.000 0.354 129 Y C 1.332 177.249 175.900 0.028 0.000 1.024 129 Y CA 0.089 58.211 58.100 0.036 0.000 1.321 129 Y CB 0.629 39.114 38.460 0.041 0.000 1.151 129 Y HN 0.684 nan 8.280 nan 0.000 0.525 130 T N -2.028 112.550 114.554 0.040 0.000 3.044 130 T HA 0.336 4.686 4.350 -0.000 0.000 0.260 130 T C 1.062 175.764 174.700 0.004 0.000 1.019 130 T CA 0.291 62.407 62.100 0.026 0.000 0.921 130 T CB 0.335 69.205 68.868 0.005 0.000 1.053 130 T HN 0.632 nan 8.240 nan 0.000 0.533 131 G N 0.211 109.017 108.800 0.010 0.000 3.434 131 G HA2 0.507 4.466 3.960 -0.000 0.000 0.197 131 G HA3 0.507 4.466 3.960 -0.000 0.000 0.197 131 G C -0.949 173.954 174.900 0.006 0.000 1.559 131 G CA -0.903 44.180 45.100 -0.027 0.000 0.852 131 G HN 0.270 nan 8.290 nan 0.000 0.682 132 Y N 1.915 122.238 120.300 0.037 0.000 2.480 132 Y HA 0.268 4.817 4.550 -0.000 0.000 0.338 132 Y C 0.709 176.653 175.900 0.074 0.000 1.220 132 Y CA 0.185 58.310 58.100 0.042 0.000 1.430 132 Y CB 0.671 39.154 38.460 0.038 0.000 1.311 132 Y HN 0.577 nan 8.280 nan 0.000 0.575 133 N N -1.313 117.542 118.700 0.258 0.000 2.380 133 N HA 0.295 5.035 4.740 -0.000 0.000 0.290 133 N C -0.052 175.529 175.510 0.117 0.000 1.236 133 N CA -0.839 52.312 53.050 0.167 0.000 0.780 133 N CB 0.764 39.316 38.487 0.109 0.000 1.438 133 N HN 0.259 nan 8.380 nan 0.000 0.491 134 V N 0.036 119.988 119.914 0.064 0.000 2.324 134 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 134 V C 2.434 178.529 176.094 0.001 0.000 1.060 134 V CA 2.522 64.831 62.300 0.015 0.000 1.042 134 V CB -0.939 30.877 31.823 -0.011 0.000 0.650 134 V HN 0.884 nan 8.190 nan 0.000 0.450 135 S N 0.444 116.149 115.700 0.007 0.000 2.359 135 S HA -0.165 4.304 4.470 -0.000 0.000 0.223 135 S C 1.516 176.114 174.600 -0.002 0.000 1.039 135 S CA 1.639 59.836 58.200 -0.005 0.000 1.042 135 S CB -0.468 62.731 63.200 -0.001 0.000 0.915 135 S HN 0.845 nan 8.310 nan 0.000 0.439 139 D N 0.813 121.169 120.400 -0.073 0.000 2.117 139 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 139 D C 1.948 178.174 176.300 -0.124 0.000 0.987 139 D CA 1.969 55.922 54.000 -0.079 0.000 0.829 139 D CB 0.159 40.920 40.800 -0.066 0.000 0.961 139 D HN 0.256 nan 8.370 nan 0.000 0.460 140 R N -0.968 119.411 120.500 -0.202 0.000 2.153 140 R HA 0.219 4.559 4.340 -0.000 0.000 0.218 140 R C 1.390 177.511 176.300 -0.298 0.000 1.072 140 R CA 1.141 56.993 56.100 -0.413 0.000 0.990 140 R CB 0.081 29.957 30.300 -0.706 0.000 0.889 140 R HN 0.276 nan 8.270 nan 0.000 0.452 141 G N -0.157 108.556 108.800 -0.144 0.000 2.134 141 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.209 141 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.209 141 G C 0.042 174.963 174.900 0.034 0.000 0.993 141 G CA 0.080 45.168 45.100 -0.020 0.000 0.669 141 G HN 0.463 nan 8.290 nan 0.000 0.519 142 V N -1.736 118.156 119.914 -0.035 0.000 2.843 142 V HA 0.575 4.694 4.120 -0.000 0.000 0.305 142 V C 1.057 177.132 176.094 -0.031 0.000 1.065 142 V CA 1.110 63.402 62.300 -0.012 0.000 1.116 142 V CB 1.098 32.803 31.823 -0.196 0.000 0.968 142 V HN 0.183 nan 8.190 nan 0.000 0.487 143 D N 2.037 122.438 120.400 0.002 0.000 2.346 143 D HA 0.253 4.893 4.640 -0.000 0.000 0.206 143 D C -0.328 175.953 176.300 -0.031 0.000 1.001 143 D CA 0.790 54.782 54.000 -0.012 0.000 0.871 143 D CB 0.176 40.989 40.800 0.022 0.000 0.943 143 D HN 0.492 nan 8.370 nan 0.000 0.518 144 F N 0.127 119.988 119.950 -0.149 0.000 2.619 144 F HA 0.621 5.147 4.527 -0.000 0.000 0.308 144 F C -1.302 174.400 175.800 -0.164 0.000 1.097 144 F CA -1.615 56.280 58.000 -0.176 0.000 0.953 144 F CB 1.619 40.479 39.000 -0.232 0.000 1.287 144 F HN -0.200 nan 8.300 nan 0.000 0.446 145 A N 3.371 126.363 122.820 0.286 0.000 2.340 145 A HA 0.832 5.151 4.320 -0.000 0.000 0.331 145 A C -1.354 176.328 177.584 0.164 0.000 1.140 145 A CA -0.658 51.461 52.037 0.137 0.000 0.801 145 A CB 1.567 20.625 19.000 0.096 0.000 1.234 145 A HN 0.691 nan 8.150 nan 0.000 0.469 146 K N 0.132 120.578 120.400 0.076 0.000 2.464 146 K HA 0.781 5.100 4.320 -0.000 0.000 0.253 146 K C -1.104 175.526 176.600 0.050 0.000 0.933 146 K CA -0.056 56.253 56.287 0.036 0.000 0.801 146 K CB 1.868 34.331 32.500 -0.061 0.000 1.271 146 K HN 0.469 nan 8.250 nan 0.000 0.430 147 T N 2.961 117.546 114.554 0.052 0.000 2.903 147 T HA 0.402 4.752 4.350 -0.000 0.000 0.299 147 T C -1.435 173.272 174.700 0.011 0.000 1.093 147 T CA -0.831 61.293 62.100 0.040 0.000 1.002 147 T CB 0.994 69.952 68.868 0.151 0.000 1.127 147 T HN 0.577 nan 8.240 nan 0.000 0.488 148 L N 3.120 124.328 121.223 -0.024 0.000 2.287 148 L HA 0.647 4.987 4.340 -0.000 0.000 0.287 148 L C -1.134 175.758 176.870 0.036 0.000 1.022 148 L CA -0.692 54.154 54.840 0.010 0.000 0.814 148 L CB 0.944 42.996 42.059 -0.011 0.000 1.217 148 L HN 0.449 nan 8.230 nan 0.000 0.420 149 V N 5.705 125.660 119.914 0.068 0.000 2.266 149 V HA 0.383 4.503 4.120 -0.000 0.000 0.266 149 V C 0.170 176.322 176.094 0.097 0.000 1.036 149 V CA -0.604 61.742 62.300 0.077 0.000 0.828 149 V CB 0.830 32.695 31.823 0.069 0.000 1.081 149 V HN 0.718 nan 8.190 nan 0.000 0.449 150 R N 3.499 124.056 120.500 0.095 0.000 2.265 150 R HA 0.600 4.940 4.340 -0.000 0.000 0.314 150 R C -0.637 175.695 176.300 0.054 0.000 1.053 150 R CA -0.261 55.897 56.100 0.097 0.000 0.931 150 R CB 1.399 31.714 30.300 0.026 0.000 1.024 150 R HN 0.557 nan 8.270 nan 0.000 0.457 151 I N 2.813 123.419 120.570 0.059 0.000 2.330 151 I HA 0.158 4.328 4.170 -0.000 0.000 0.286 151 I C -0.223 175.906 176.117 0.020 0.000 1.025 151 I CA -0.261 61.064 61.300 0.041 0.000 1.197 151 I CB 1.193 39.221 38.000 0.047 0.000 1.358 151 I HN 0.553 nan 8.210 nan 0.000 0.467 152 N N 6.224 124.931 118.700 0.011 0.000 2.546 152 N HA 0.325 5.065 4.740 -0.000 0.000 0.238 152 N C 1.016 176.557 175.510 0.051 0.000 0.984 152 N CA -0.485 52.567 53.050 0.003 0.000 0.935 152 N CB 0.929 39.388 38.487 -0.046 0.000 1.122 152 N HN 0.612 nan 8.380 nan 0.000 0.510 153 L N 1.792 123.044 121.223 0.049 0.000 2.189 153 L HA -0.162 4.178 4.340 -0.000 0.000 0.214 153 L C 1.964 178.879 176.870 0.075 0.000 1.097 153 L CA 1.013 55.886 54.840 0.056 0.000 0.764 153 L CB -0.372 41.714 42.059 0.046 0.000 0.900 153 L HN 0.609 nan 8.230 nan 0.000 0.436 154 S N -3.193 112.570 115.700 0.106 0.000 2.557 154 S HA 0.056 4.526 4.470 -0.000 0.000 0.223 154 S C 0.389 175.087 174.600 0.162 0.000 0.969 154 S CA -0.528 57.747 58.200 0.125 0.000 0.927 154 S CB 0.042 63.327 63.200 0.142 0.000 0.806 154 S HN 0.231 nan 8.310 nan 0.000 0.489 155 D N 1.211 121.720 120.400 0.182 0.000 2.440 155 D HA 0.579 5.219 4.640 -0.000 0.000 0.239 155 D C 0.958 177.343 176.300 0.143 0.000 1.084 155 D CA -0.213 53.918 54.000 0.217 0.000 0.843 155 D CB 1.792 42.812 40.800 0.367 0.000 1.097 155 D HN 0.126 nan 8.370 nan 0.000 0.531 156 A N 3.083 125.970 122.820 0.112 0.000 2.084 156 A HA -0.100 4.220 4.320 -0.000 0.000 0.221 156 A C 1.969 179.606 177.584 0.089 0.000 1.161 156 A CA 1.822 53.910 52.037 0.083 0.000 0.653 156 A CB -0.495 18.544 19.000 0.064 0.000 0.802 156 A HN 0.636 nan 8.150 nan 0.000 0.457 157 G N -1.287 107.585 108.800 0.120 0.000 2.470 157 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.220 157 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.220 157 G C 1.442 176.403 174.900 0.100 0.000 1.121 157 G CA 1.504 46.678 45.100 0.122 0.000 0.766 157 G HN 0.445 nan 8.290 nan 0.000 0.553 158 T N 1.507 116.116 114.554 0.092 0.000 2.788 158 T HA 0.025 4.375 4.350 -0.000 0.000 0.268 158 T C 2.820 177.555 174.700 0.058 0.000 1.044 158 T CA 1.310 63.453 62.100 0.071 0.000 1.139 158 T CB -0.309 68.597 68.868 0.063 0.000 0.867 158 T HN 0.396 nan 8.240 nan 0.000 0.454 159 A N 2.671 125.522 122.820 0.052 0.000 1.849 159 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 159 A C 0.471 178.069 177.584 0.022 0.000 1.202 159 A CA 1.690 53.748 52.037 0.034 0.000 0.629 159 A CB -1.700 17.319 19.000 0.033 0.000 0.834 159 A HN 0.423 nan 8.150 nan 0.000 0.447 160 P HA -0.099 nan 4.420 nan 0.000 0.222 160 P C 1.179 178.494 177.300 0.025 0.000 1.147 160 P CA 1.715 64.824 63.100 0.015 0.000 0.790 160 P CB -0.388 31.331 31.700 0.032 0.000 0.780 161 T N 0.439 115.031 114.554 0.062 0.000 2.857 161 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 161 T C 1.967 176.714 174.700 0.079 0.000 1.048 161 T CA 0.840 63.003 62.100 0.106 0.000 1.139 161 T CB -0.647 68.285 68.868 0.106 0.000 0.874 161 T HN 0.069 nan 8.240 nan 0.000 0.455 162 L N 0.728 121.974 121.223 0.038 0.000 2.017 162 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 162 L C 2.794 179.639 176.870 -0.041 0.000 1.073 162 L CA 1.524 56.375 54.840 0.018 0.000 0.745 162 L CB -0.475 41.594 42.059 0.016 0.000 0.894 162 L HN 0.320 nan 8.230 nan 0.000 0.432 163 E N 0.323 120.465 120.200 -0.097 0.000 2.072 163 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 163 E C 2.201 178.518 176.600 -0.472 0.000 0.985 163 E CA 1.156 57.403 56.400 -0.254 0.000 0.801 163 E CB 0.008 29.566 29.700 -0.237 0.000 0.750 163 E HN 0.438 nan 8.360 nan 0.000 0.452 164 A N 0.076 122.715 122.820 -0.303 0.000 1.930 164 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 164 A C 2.341 179.692 177.584 -0.389 0.000 1.175 164 A CA 1.812 53.627 52.037 -0.369 0.000 0.627 164 A CB -0.761 18.140 19.000 -0.165 0.000 0.815 164 A HN 0.315 nan 8.150 nan 0.000 0.443 165 T N 0.194 114.685 114.554 -0.105 0.000 2.777 165 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 165 T C 2.228 176.922 174.700 -0.010 0.000 1.040 165 T CA 1.383 63.504 62.100 0.035 0.000 1.141 165 T CB -0.377 68.576 68.868 0.142 0.000 0.868 165 T HN 0.581 nan 8.240 nan 0.000 0.444 166 A N 1.382 124.180 122.820 -0.037 0.000 1.902 166 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 166 A C 2.047 179.699 177.584 0.113 0.000 1.181 166 A CA 1.630 53.685 52.037 0.031 0.000 0.623 166 A CB -0.802 18.213 19.000 0.024 0.000 0.818 166 A HN 0.479 nan 8.150 nan 0.000 0.443 167 H N -0.144 118.872 119.070 -0.090 0.000 2.389 167 H HA 0.063 4.619 4.556 -0.000 0.000 0.299 167 H C 2.481 177.736 175.328 -0.122 0.000 1.081 167 H CA 1.009 56.992 56.048 -0.108 0.000 1.345 167 H CB -0.776 28.901 29.762 -0.143 0.000 1.393 167 H HN 0.499 nan 8.280 nan 0.000 0.520 168 A N 0.458 123.246 122.820 -0.053 0.000 1.902 168 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 168 A C 2.734 180.333 177.584 0.024 0.000 1.181 168 A CA 1.799 53.804 52.037 -0.054 0.000 0.623 168 A CB -0.860 18.104 19.000 -0.060 0.000 0.818 168 A HN 0.247 nan 8.150 nan 0.000 0.443 169 V N 0.783 120.727 119.914 0.049 0.000 2.427 169 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 169 V C 2.157 178.276 176.094 0.041 0.000 1.051 169 V CA 2.129 64.469 62.300 0.065 0.000 1.048 169 V CB -1.228 30.644 31.823 0.081 0.000 0.666 169 V HN 0.637 nan 8.190 nan 0.000 0.456 170 N N 0.008 118.728 118.700 0.033 0.000 2.036 170 N HA -0.243 4.497 4.740 -0.000 0.000 0.195 170 N C 1.866 177.363 175.510 -0.023 0.000 1.037 170 N CA 1.763 54.816 53.050 0.005 0.000 0.855 170 N CB -0.169 38.309 38.487 -0.014 0.000 1.033 170 N HN 0.599 nan 8.380 nan 0.000 0.423 171 E N 0.677 120.860 120.200 -0.029 0.000 2.077 171 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 171 E C 2.151 178.716 176.600 -0.059 0.000 0.989 171 E CA 0.917 57.290 56.400 -0.045 0.000 0.800 171 E CB -0.094 29.583 29.700 -0.038 0.000 0.746 171 E HN 0.383 nan 8.360 nan 0.000 0.452 172 A N 1.631 124.427 122.820 -0.039 0.000 1.877 172 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 172 A C 2.410 179.902 177.584 -0.153 0.000 1.186 172 A CA 1.783 53.781 52.037 -0.066 0.000 0.620 172 A CB -0.690 18.310 19.000 -0.000 0.000 0.822 172 A HN 0.294 nan 8.150 nan 0.000 0.443 173 A N -0.125 122.637 122.820 -0.097 0.000 1.877 173 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 173 A C 2.507 179.953 177.584 -0.231 0.000 1.186 173 A CA 2.149 54.099 52.037 -0.145 0.000 0.620 173 A CB -1.102 17.920 19.000 0.036 0.000 0.822 173 A HN 1.148 nan 8.150 nan 0.000 0.443 174 A N -0.572 122.169 122.820 -0.131 0.000 2.024 174 A HA 0.201 4.521 4.320 -0.000 0.000 0.220 174 A C 2.162 179.652 177.584 -0.156 0.000 1.164 174 A CA 1.888 53.855 52.037 -0.115 0.000 0.643 174 A CB -0.626 18.329 19.000 -0.076 0.000 0.806 174 A HN 1.131 nan 8.150 nan 0.000 0.451 175 A N -2.024 120.679 122.820 -0.194 0.000 2.308 175 A HA 0.338 4.658 4.320 -0.000 0.000 0.217 175 A C 0.841 178.248 177.584 -0.296 0.000 1.216 175 A CA 0.611 52.534 52.037 -0.190 0.000 0.864 175 A CB -0.306 18.609 19.000 -0.142 0.000 0.902 175 A HN 0.524 nan 8.150 nan 0.000 0.499 176 Q N -1.919 117.558 119.800 -0.537 0.000 2.475 176 Q HA -0.206 4.134 4.340 -0.000 0.000 0.280 176 Q C -0.560 175.032 176.000 -0.680 0.000 1.234 176 Q CA 0.644 55.854 55.803 -0.988 0.000 0.873 176 Q CB -1.715 26.754 28.738 -0.448 0.000 1.256 176 Q HN 0.551 nan 8.270 nan 0.000 0.475 177 L N 0.305 121.228 121.223 -0.500 0.000 2.280 177 L HA 0.495 4.835 4.340 -0.000 0.000 0.287 177 L C -2.394 174.378 176.870 -0.164 0.000 1.023 177 L CA -1.848 52.843 54.840 -0.250 0.000 0.819 177 L CB 1.119 43.075 42.059 -0.171 0.000 1.212 177 L HN -0.237 nan 8.230 nan 0.000 0.420 178 P HA 0.144 nan 4.420 nan 0.000 0.264 178 P C -0.630 176.540 177.300 -0.217 0.000 1.183 178 P CA 0.474 63.393 63.100 -0.302 0.000 0.763 178 P CB 0.624 31.620 31.700 -1.174 0.000 0.807 182 E N 5.540 125.727 120.200 -0.021 0.000 2.070 182 E HA 0.385 4.735 4.350 -0.000 0.000 0.261 182 E C -2.496 174.022 176.600 -0.136 0.000 0.926 182 E CA -1.609 54.729 56.400 -0.104 0.000 0.760 182 E CB 1.402 31.071 29.700 -0.052 0.000 1.133 182 E HN 0.208 nan 8.360 nan 0.000 0.420 183 P HA 0.405 nan 4.420 nan 0.000 0.282 183 P C -0.925 176.141 177.300 -0.391 0.000 1.259 183 P CA -0.366 62.627 63.100 -0.179 0.000 0.826 183 P CB 1.218 32.849 31.700 -0.115 0.000 1.064 187 N N -0.530 118.064 118.700 -0.176 0.000 2.357 187 N HA 0.573 5.312 4.740 -0.000 0.000 0.284 187 N C -1.883 173.520 175.510 -0.178 0.000 1.236 187 N CA -0.671 52.309 53.050 -0.118 0.000 0.774 187 N CB 0.990 39.465 38.487 -0.020 0.000 1.534 187 N HN 0.596 nan 8.380 nan 0.000 0.478 188 W N 1.010 122.301 121.300 -0.014 0.000 2.335 188 W HA 0.536 5.195 4.660 -0.000 0.000 0.306 188 W C -0.722 175.786 176.519 -0.018 0.000 1.216 188 W CA -0.469 56.864 57.345 -0.020 0.000 1.237 188 W CB 0.839 30.290 29.460 -0.015 0.000 1.243 188 W HN 0.012 nan 8.180 nan 0.000 0.493 189 V N 5.619 125.658 119.914 0.208 0.000 2.447 189 V HA 0.192 4.312 4.120 -0.000 0.000 0.292 189 V C -0.279 175.883 176.094 0.113 0.000 1.021 189 V CA -1.299 61.072 62.300 0.119 0.000 0.850 189 V CB 1.216 33.068 31.823 0.048 0.000 1.005 189 V HN 0.726 nan 8.190 nan 0.000 0.426 190 N N 3.740 122.497 118.700 0.096 0.000 2.758 190 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 190 N C 1.152 176.715 175.510 0.088 0.000 1.076 190 N CA 1.383 54.473 53.050 0.066 0.000 0.696 190 N CB -1.127 37.386 38.487 0.043 0.000 0.979 190 N HN 1.609 nan 8.380 nan 0.000 0.550 191 G N -1.257 107.622 108.800 0.132 0.000 2.168 191 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.263 191 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.263 191 G C -0.020 175.077 174.900 0.329 0.000 0.977 191 G CA 1.158 46.343 45.100 0.142 0.000 0.659 191 G HN 0.594 nan 8.290 nan 0.000 0.533 192 K N -0.677 119.927 120.400 0.340 0.000 2.385 192 K HA 0.646 4.966 4.320 -0.000 0.000 0.248 192 K C -0.359 176.250 176.600 0.016 0.000 0.955 192 K CA -1.043 55.371 56.287 0.211 0.000 0.816 192 K CB 2.927 35.465 32.500 0.063 0.000 1.250 192 K HN 0.001 nan 8.250 nan 0.000 0.434 193 V N 2.618 122.356 119.914 -0.292 0.000 2.432 193 V HA 0.192 4.312 4.120 -0.000 0.000 0.271 193 V C -0.242 175.666 176.094 -0.310 0.000 1.046 193 V CA -0.595 61.381 62.300 -0.539 0.000 0.945 193 V CB 0.948 32.352 31.823 -0.700 0.000 0.992 193 V HN 0.553 nan 8.190 nan 0.000 0.471 194 V N 2.788 122.545 119.914 -0.262 0.000 2.487 194 V HA 0.643 4.763 4.120 -0.000 0.000 0.298 194 V C -0.235 175.731 176.094 -0.214 0.000 1.028 194 V CA -1.051 61.130 62.300 -0.198 0.000 0.860 194 V CB 1.781 33.535 31.823 -0.115 0.000 0.991 194 V HN 0.699 nan 8.190 nan 0.000 0.427 195 N N 3.071 121.609 118.700 -0.270 0.000 2.520 195 N HA 0.182 4.921 4.740 -0.000 0.000 0.273 195 N C -0.471 174.970 175.510 -0.116 0.000 1.155 195 N CA -0.011 52.870 53.050 -0.281 0.000 0.967 195 N CB 1.161 39.243 38.487 -0.674 0.000 1.092 195 N HN 0.894 nan 8.380 nan 0.000 0.457 196 D N 2.480 122.867 120.400 -0.021 0.000 2.365 196 D HA 0.090 4.730 4.640 -0.000 0.000 0.237 196 D C 0.499 176.848 176.300 0.081 0.000 1.190 196 D CA -0.215 53.799 54.000 0.023 0.000 0.867 196 D CB 0.432 41.250 40.800 0.030 0.000 1.050 196 D HN 0.416 nan 8.370 nan 0.000 0.491 197 L N 2.824 124.088 121.223 0.067 0.000 2.653 197 L HA 0.049 4.389 4.340 -0.000 0.000 0.232 197 L C 1.093 178.007 176.870 0.073 0.000 1.169 197 L CA -0.232 54.669 54.840 0.102 0.000 0.951 197 L CB -0.381 41.733 42.059 0.092 0.000 1.181 197 L HN 0.277 nan 8.230 nan 0.000 0.460 198 S N -1.973 113.760 115.700 0.055 0.000 2.576 198 S HA 0.070 4.540 4.470 -0.000 0.000 0.276 198 S C 1.351 175.978 174.600 0.044 0.000 1.339 198 S CA -0.370 57.856 58.200 0.043 0.000 1.039 198 S CB 1.332 64.551 63.200 0.032 0.000 0.902 198 S HN 0.175 nan 8.310 nan 0.000 0.516 199 T N 1.950 116.527 114.554 0.037 0.000 2.653 199 T HA -0.171 4.178 4.350 -0.000 0.000 0.268 199 T C 1.160 175.877 174.700 0.027 0.000 1.035 199 T CA 2.013 64.132 62.100 0.033 0.000 1.154 199 T CB -0.641 68.245 68.868 0.029 0.000 0.862 199 T HN 0.722 nan 8.240 nan 0.000 0.441 200 D N 0.973 121.388 120.400 0.025 0.000 2.178 200 D HA 0.014 4.654 4.640 -0.000 0.000 0.202 200 D C 2.350 178.664 176.300 0.024 0.000 0.974 200 D CA 1.097 55.109 54.000 0.021 0.000 0.841 200 D CB -0.286 40.526 40.800 0.019 0.000 0.953 200 D HN 0.441 nan 8.370 nan 0.000 0.478 201 A N 0.712 123.551 122.820 0.032 0.000 1.898 201 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 201 A C 2.548 180.155 177.584 0.039 0.000 1.181 201 A CA 0.926 52.987 52.037 0.040 0.000 0.620 201 A CB -0.676 18.355 19.000 0.053 0.000 0.819 201 A HN 0.120 nan 8.150 nan 0.000 0.442 202 V N 0.361 120.298 119.914 0.038 0.000 2.343 202 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 202 V C 2.420 178.508 176.094 -0.009 0.000 1.051 202 V CA 2.062 64.368 62.300 0.010 0.000 1.036 202 V CB -0.721 31.106 31.823 0.006 0.000 0.654 202 V HN 0.566 nan 8.190 nan 0.000 0.451 203 I N -0.379 120.192 120.570 0.001 0.000 2.226 203 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 203 I C 2.679 178.795 176.117 -0.001 0.000 1.100 203 I CA 1.890 63.188 61.300 -0.003 0.000 1.374 203 I CB -0.373 37.629 38.000 0.003 0.000 1.057 203 I HN 0.386 nan 8.210 nan 0.000 0.413 204 Q N 0.670 120.474 119.800 0.007 0.000 2.124 204 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 204 Q C 2.338 178.343 176.000 0.008 0.000 0.977 204 Q CA 2.201 58.010 55.803 0.010 0.000 0.850 204 Q CB 0.020 28.769 28.738 0.017 0.000 0.901 204 Q HN 0.603 nan 8.270 nan 0.000 0.429 205 S N -1.032 114.671 115.700 0.006 0.000 2.402 205 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 205 S C 1.921 176.512 174.600 -0.016 0.000 1.021 205 S CA 1.159 59.359 58.200 0.000 0.000 0.974 205 S CB -0.469 62.727 63.200 -0.006 0.000 0.800 205 S HN 0.233 nan 8.310 nan 0.000 0.484 206 V N 2.545 122.443 119.914 -0.026 0.000 2.358 206 V HA -0.049 4.071 4.120 -0.000 0.000 0.246 206 V C 3.169 179.256 176.094 -0.012 0.000 1.047 206 V CA 1.553 63.836 62.300 -0.028 0.000 1.035 206 V CB -1.492 30.311 31.823 -0.034 0.000 0.658 206 V HN 0.661 nan 8.190 nan 0.000 0.452 207 A N -0.199 122.617 122.820 -0.006 0.000 1.978 207 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 207 A C 2.175 179.762 177.584 0.005 0.000 1.170 207 A CA 1.879 53.915 52.037 -0.001 0.000 0.636 207 A CB -0.485 18.516 19.000 0.001 0.000 0.810 207 A HN 0.530 nan 8.150 nan 0.000 0.448 208 I N -0.735 119.840 120.570 0.008 0.000 2.235 208 I HA -0.172 3.998 4.170 -0.000 0.000 0.241 208 I C 2.987 179.115 176.117 0.018 0.000 1.085 208 I CA 0.890 62.198 61.300 0.015 0.000 1.378 208 I CB -0.397 37.614 38.000 0.019 0.000 1.076 208 I HN 0.328 nan 8.210 nan 0.000 0.415 209 A N 0.946 123.776 122.820 0.016 0.000 1.908 209 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 209 A C 2.527 180.129 177.584 0.029 0.000 1.181 209 A CA 1.942 53.994 52.037 0.024 0.000 0.627 209 A CB -0.933 18.076 19.000 0.014 0.000 0.818 209 A HN 0.435 nan 8.150 nan 0.000 0.445 210 A N -0.681 122.151 122.820 0.019 0.000 1.978 210 A HA 0.071 4.391 4.320 -0.000 0.000 0.220 210 A C 2.195 179.793 177.584 0.024 0.000 1.170 210 A CA 1.845 53.894 52.037 0.019 0.000 0.636 210 A CB -1.128 17.875 19.000 0.004 0.000 0.810 210 A HN 0.852 nan 8.150 nan 0.000 0.448 211 G N -1.113 107.700 108.800 0.022 0.000 2.920 211 G HA2 0.349 4.309 3.960 -0.000 0.000 0.208 211 G HA3 0.349 4.309 3.960 -0.000 0.000 0.208 211 G C 0.411 175.329 174.900 0.031 0.000 1.159 211 G CA -0.301 44.813 45.100 0.024 0.000 0.784 211 G HN 0.397 nan 8.290 nan 0.000 0.535 212 L N 1.110 122.355 121.223 0.038 0.000 2.290 212 L HA 0.585 4.924 4.340 -0.000 0.000 0.284 212 L C 0.828 177.731 176.870 0.054 0.000 1.078 212 L CA 0.265 55.131 54.840 0.044 0.000 0.815 212 L CB 0.869 42.956 42.059 0.047 0.000 1.162 212 L HN 0.262 nan 8.230 nan 0.000 0.435 213 G N 2.626 111.459 108.800 0.056 0.000 2.515 213 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 213 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 213 G C -0.194 174.737 174.900 0.052 0.000 1.274 213 G CA -0.138 44.999 45.100 0.062 0.000 0.874 213 G HN 0.920 nan 8.290 nan 0.000 0.631 214 N N -0.586 118.142 118.700 0.047 0.000 2.270 214 N HA 0.288 5.028 4.740 -0.000 0.000 0.198 214 N C -0.191 175.341 175.510 0.036 0.000 1.117 214 N CA 0.206 53.277 53.050 0.035 0.000 0.845 214 N CB 0.825 39.326 38.487 0.023 0.000 0.980 214 N HN 0.559 nan 8.380 nan 0.000 0.486 215 D N 0.059 120.488 120.400 0.049 0.000 2.419 215 D HA 0.076 4.715 4.640 -0.000 0.000 0.219 215 D C -1.495 174.856 176.300 0.085 0.000 1.349 215 D CA -0.336 53.702 54.000 0.063 0.000 0.964 215 D CB 1.626 42.468 40.800 0.070 0.000 1.463 215 D HN -0.089 nan 8.370 nan 0.000 0.573 216 S N 1.591 117.333 115.700 0.070 0.000 2.460 216 S HA 0.169 4.639 4.470 -0.000 0.000 0.211 216 S C 1.039 175.672 174.600 0.055 0.000 1.312 216 S CA -0.106 58.138 58.200 0.074 0.000 1.256 216 S CB -0.091 63.138 63.200 0.048 0.000 1.086 216 S HN 0.454 nan 8.310 nan 0.000 0.507 217 S N -0.146 115.607 115.700 0.088 0.000 2.539 217 S HA 0.245 4.714 4.470 -0.000 0.000 0.221 217 S C 0.461 174.975 174.600 -0.143 0.000 0.987 217 S CA -0.141 58.049 58.200 -0.017 0.000 0.929 217 S CB -0.141 63.057 63.200 -0.003 0.000 0.832 217 S HN 0.549 nan 8.310 nan 0.000 0.492 218 Y N 2.561 122.896 120.300 0.057 0.000 2.675 218 Y HA 0.339 4.889 4.550 -0.000 0.000 0.248 218 Y C 0.857 176.881 175.900 0.208 0.000 1.161 218 Y CA -0.455 57.706 58.100 0.103 0.000 1.203 218 Y CB 0.834 39.320 38.460 0.043 0.000 1.262 218 Y HN 0.386 nan 8.280 nan 0.000 0.544 219 T N -2.098 112.619 114.554 0.272 0.000 2.799 219 T HA 0.409 4.759 4.350 -0.000 0.000 0.286 219 T C -0.493 174.409 174.700 0.338 0.000 0.973 219 T CA -0.315 61.974 62.100 0.314 0.000 1.035 219 T CB 0.988 69.970 68.868 0.190 0.000 0.932 219 T HN 0.134 nan 8.240 nan 0.000 0.469 223 L N 4.149 125.294 121.223 -0.130 0.000 2.322 223 L HA 0.708 5.047 4.340 -0.000 0.000 0.269 223 L C -2.168 174.624 176.870 -0.129 0.000 1.012 223 L CA -2.294 52.441 54.840 -0.176 0.000 0.815 223 L CB 1.784 43.768 42.059 -0.124 0.000 1.295 223 L HN 0.456 nan 8.230 nan 0.000 0.438 224 P HA 0.156 nan 4.420 nan 0.000 0.288 224 P C -0.743 176.582 177.300 0.042 0.000 1.267 224 P CA -0.408 62.706 63.100 0.024 0.000 0.815 224 P CB 1.767 33.557 31.700 0.151 0.000 0.989 225 V N 4.197 124.160 119.914 0.082 0.000 2.421 225 V HA 0.080 4.200 4.120 -0.000 0.000 0.271 225 V C 0.921 177.090 176.094 0.124 0.000 1.031 225 V CA 0.393 62.765 62.300 0.119 0.000 1.032 225 V CB 0.408 32.369 31.823 0.230 0.000 1.009 225 V HN 0.323 nan 8.190 nan 0.000 0.477 226 V N 3.449 123.421 119.914 0.096 0.000 3.158 226 V HA 0.440 4.560 4.120 -0.000 0.000 0.315 226 V C 0.054 176.195 176.094 0.079 0.000 1.148 226 V CA -1.072 61.279 62.300 0.085 0.000 1.042 226 V CB 2.292 34.158 31.823 0.073 0.000 1.101 226 V HN 0.816 nan 8.190 nan 0.000 0.448 227 E N 0.999 121.237 120.200 0.063 0.000 2.442 227 E HA 0.192 4.542 4.350 -0.000 0.000 0.262 227 E C 0.102 176.734 176.600 0.053 0.000 1.004 227 E CA 0.883 57.314 56.400 0.052 0.000 0.928 227 E CB 0.030 29.752 29.700 0.037 0.000 0.937 227 E HN 0.584 nan 8.360 nan 0.000 0.446 231 R N 0.583 121.099 120.500 0.027 0.000 2.175 231 R HA 0.232 4.571 4.340 -0.000 0.000 0.202 231 R C 0.778 177.083 176.300 0.009 0.000 1.018 231 R CA 0.524 56.635 56.100 0.017 0.000 1.029 231 R CB 0.579 30.893 30.300 0.023 0.000 0.959 231 R HN -0.054 nan 8.270 nan 0.000 0.480 235 S N 0.494 116.181 115.700 -0.021 0.000 2.425 235 S HA 0.013 4.483 4.470 -0.000 0.000 0.225 235 S C 0.956 175.540 174.600 -0.027 0.000 1.024 235 S CA 1.361 59.549 58.200 -0.020 0.000 0.951 235 S CB 0.328 63.516 63.200 -0.020 0.000 0.796 235 S HN 0.447 nan 8.310 nan 0.000 0.498 236 T N -0.375 114.157 114.554 -0.037 0.000 2.841 236 T HA 0.620 4.970 4.350 -0.000 0.000 0.296 236 T C -0.349 174.315 174.700 -0.061 0.000 1.166 236 T CA -0.858 61.215 62.100 -0.046 0.000 1.007 236 T CB 1.763 70.601 68.868 -0.051 0.000 1.253 236 T HN 0.145 nan 8.240 nan 0.000 0.511 240 T N 2.055 116.531 114.554 -0.131 0.000 2.887 240 T HA 0.712 5.062 4.350 -0.000 0.000 0.288 240 T C -0.180 174.586 174.700 0.111 0.000 1.021 240 T CA -0.610 61.507 62.100 0.029 0.000 1.000 240 T CB 1.442 70.291 68.868 -0.031 0.000 1.034 240 T HN 0.274 nan 8.240 nan 0.000 0.467 241 L N 2.765 124.057 121.223 0.114 0.000 2.365 241 L HA 0.598 4.937 4.340 -0.000 0.000 0.273 241 L C -0.687 176.152 176.870 -0.052 0.000 1.000 241 L CA -1.049 53.822 54.840 0.050 0.000 0.819 241 L CB 1.689 43.776 42.059 0.047 0.000 1.284 241 L HN 0.371 nan 8.230 nan 0.000 0.418 242 L N 3.621 124.771 121.223 -0.122 0.000 2.357 242 L HA 0.538 4.877 4.340 -0.000 0.000 0.273 242 L C -0.498 176.209 176.870 -0.271 0.000 1.080 242 L CA -0.862 53.856 54.840 -0.204 0.000 0.803 242 L CB 1.385 43.274 42.059 -0.284 0.000 1.174 242 L HN 0.391 nan 8.230 nan 0.000 0.443 243 L N -0.135 120.953 121.223 -0.225 0.000 2.333 243 L HA 0.919 5.259 4.340 -0.000 0.000 0.269 243 L C 0.061 176.836 176.870 -0.160 0.000 1.010 243 L CA -0.359 54.378 54.840 -0.171 0.000 0.818 243 L CB 1.602 43.636 42.059 -0.041 0.000 1.306 243 L HN 0.491 nan 8.230 nan 0.000 0.430 244 G N 0.633 109.387 108.800 -0.076 0.000 2.955 244 G HA2 0.534 4.494 3.960 -0.000 0.000 0.336 244 G HA3 0.534 4.494 3.960 -0.000 0.000 0.336 244 G C 0.313 175.333 174.900 0.199 0.000 1.264 244 G CA -0.032 45.185 45.100 0.195 0.000 1.096 244 G HN 1.059 nan 8.290 nan 0.000 0.486 245 G N 2.236 111.142 108.800 0.177 0.000 2.393 245 G HA2 0.050 4.010 3.960 -0.000 0.000 0.151 245 G HA3 0.050 4.010 3.960 -0.000 0.000 0.151 245 G C 1.491 176.448 174.900 0.095 0.000 1.696 245 G CA 0.886 46.066 45.100 0.134 0.000 1.004 245 G HN 0.584 nan 8.290 nan 0.000 0.430 246 E N 0.137 120.369 120.200 0.053 0.000 2.082 246 E HA -0.123 4.227 4.350 -0.000 0.000 0.215 246 E C 1.690 178.300 176.600 0.015 0.000 1.048 246 E CA 2.700 59.110 56.400 0.017 0.000 0.869 246 E CB -1.013 28.687 29.700 0.000 0.000 0.773 246 E HN 1.398 nan 8.360 nan 0.000 0.466 247 G N 0.272 109.082 108.800 0.016 0.000 3.826 247 G HA2 0.184 4.144 3.960 -0.000 0.000 0.194 247 G HA3 0.184 4.144 3.960 -0.000 0.000 0.194 247 G C 0.711 175.583 174.900 -0.047 0.000 2.087 247 G CA 0.696 45.789 45.100 -0.012 0.000 1.230 247 G HN 1.239 nan 8.290 nan 0.000 0.393 252 D N 0.325 120.736 120.400 0.019 0.000 2.144 252 D HA -0.012 4.628 4.640 -0.000 0.000 0.200 252 D C 1.727 178.024 176.300 -0.004 0.000 0.978 252 D CA 1.578 55.623 54.000 0.075 0.000 0.833 252 D CB -0.139 40.682 40.800 0.034 0.000 0.961 252 D HN 0.283 nan 8.370 nan 0.000 0.470 253 A N 0.736 123.520 122.820 -0.061 0.000 1.933 253 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 253 A C 2.380 179.862 177.584 -0.170 0.000 1.175 253 A CA 1.907 53.894 52.037 -0.083 0.000 0.628 253 A CB -0.839 18.119 19.000 -0.070 0.000 0.814 253 A HN 0.168 nan 8.150 nan 0.000 0.444 254 T N -0.453 113.915 114.554 -0.311 0.000 2.674 254 T HA -0.124 4.225 4.350 -0.000 0.000 0.265 254 T C 1.520 175.650 174.700 -0.949 0.000 1.039 254 T CA 1.689 63.422 62.100 -0.612 0.000 1.150 254 T CB -0.463 67.929 68.868 -0.794 0.000 0.864 254 T HN 0.394 nan 8.240 nan 0.000 0.427 255 F N 1.698 121.218 119.950 -0.716 0.000 2.202 255 F HA 0.000 4.527 4.527 -0.001 0.000 0.301 255 F C 2.602 178.252 175.800 -0.251 0.000 1.082 255 F CA 0.613 58.260 58.000 -0.587 0.000 1.313 255 F CB -0.913 37.890 39.000 -0.328 0.000 1.024 255 F HN 0.142 nan 8.300 nan 0.000 0.495 256 A N -0.178 122.639 122.820 -0.005 0.000 1.898 256 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 256 A C 2.378 180.013 177.584 0.086 0.000 1.181 256 A CA 1.943 54.007 52.037 0.045 0.000 0.620 256 A CB -1.160 17.849 19.000 0.015 0.000 0.819 256 A HN 0.401 nan 8.150 nan 0.000 0.442 257 S N -1.463 114.259 115.700 0.037 0.000 2.383 257 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 257 S C 1.741 176.532 174.600 0.318 0.000 1.026 257 S CA 1.170 59.462 58.200 0.153 0.000 0.981 257 S CB -0.643 62.625 63.200 0.114 0.000 0.818 257 S HN 0.655 nan 8.310 nan 0.000 0.472 258 W N 2.181 123.522 121.300 0.068 0.000 2.379 258 W HA 0.176 4.836 4.660 0.000 0.000 0.307 258 W C 2.599 179.148 176.519 0.049 0.000 1.200 258 W CA 0.267 57.640 57.345 0.047 0.000 1.297 258 W CB -1.309 28.178 29.460 0.044 0.000 1.140 258 W HN 0.516 nan 8.180 nan 0.000 0.507 259 E N -0.546 119.842 120.200 0.314 0.000 2.097 259 E HA -0.330 4.020 4.350 -0.000 0.000 0.196 259 E C 2.116 178.808 176.600 0.155 0.000 1.000 259 E CA 2.014 58.529 56.400 0.191 0.000 0.804 259 E CB -0.293 29.497 29.700 0.150 0.000 0.740 259 E HN 0.317 nan 8.360 nan 0.000 0.454 260 H N -0.161 118.970 119.070 0.103 0.000 2.299 260 H HA 0.033 4.588 4.556 -0.000 0.000 0.302 260 H C 1.783 177.153 175.328 0.069 0.000 1.078 260 H CA 2.228 58.319 56.048 0.072 0.000 1.323 260 H CB -0.488 29.311 29.762 0.062 0.000 1.381 260 H HN 0.204 nan 8.280 nan 0.000 0.498 261 A N 0.636 123.390 122.820 -0.111 0.000 1.940 261 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 261 A C 2.266 179.776 177.584 -0.123 0.000 1.176 261 A CA 1.522 53.465 52.037 -0.156 0.000 0.631 261 A CB -0.886 18.128 19.000 0.025 0.000 0.814 261 A HN 0.446 nan 8.150 nan 0.000 0.446 262 L N 0.513 121.711 121.223 -0.042 0.000 2.349 262 L HA -0.115 4.225 4.340 -0.000 0.000 0.220 262 L C 2.644 179.485 176.870 -0.048 0.000 1.130 262 L CA 2.318 57.141 54.840 -0.027 0.000 0.791 262 L CB -0.884 41.186 42.059 0.019 0.000 0.918 262 L HN 0.684 nan 8.230 nan 0.000 0.444 263 T N -4.748 109.750 114.554 -0.095 0.000 3.065 263 T HA 0.103 4.453 4.350 -0.000 0.000 0.252 263 T C 0.805 175.447 174.700 -0.097 0.000 1.099 263 T CA -0.411 61.641 62.100 -0.080 0.000 1.063 263 T CB -0.112 68.713 68.868 -0.071 0.000 0.948 263 T HN -0.106 nan 8.240 nan 0.000 0.506 264 L N 2.588 123.728 121.223 -0.139 0.000 2.467 264 L HA 0.371 4.711 4.340 -0.000 0.000 0.270 264 L C -2.188 174.640 176.870 -0.070 0.000 1.205 264 L CA -2.258 52.516 54.840 -0.110 0.000 0.828 264 L CB -0.332 41.653 42.059 -0.123 0.000 1.101 264 L HN 0.041 nan 8.230 nan 0.000 0.479 265 P HA 0.212 nan 4.420 nan 0.000 0.263 265 P C 0.728 177.990 177.300 -0.064 0.000 1.195 265 P CA 0.938 64.006 63.100 -0.052 0.000 0.762 265 P CB 0.539 32.213 31.700 -0.044 0.000 0.799 266 G N 1.679 110.436 108.800 -0.072 0.000 2.268 266 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.240 266 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.240 266 G C 0.159 175.002 174.900 -0.095 0.000 1.010 266 G CA -0.097 44.943 45.100 -0.100 0.000 0.618 266 G HN 0.537 nan 8.290 nan 0.000 0.516 267 V N 2.251 122.127 119.914 -0.063 0.000 2.521 267 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 267 V C 1.476 177.565 176.094 -0.009 0.000 1.034 267 V CA 0.311 62.587 62.300 -0.040 0.000 1.045 267 V CB 1.326 33.123 31.823 -0.044 0.000 0.974 267 V HN 0.346 nan 8.190 nan 0.000 0.480 268 R N 2.980 123.503 120.500 0.039 0.000 2.397 268 R HA 0.409 4.749 4.340 -0.000 0.000 0.241 268 R C 0.697 177.081 176.300 0.139 0.000 0.914 268 R CA 0.665 56.834 56.100 0.114 0.000 1.071 268 R CB 1.101 31.530 30.300 0.216 0.000 1.116 268 R HN 0.965 nan 8.270 nan 0.000 0.524 269 G N 0.234 109.078 108.800 0.074 0.000 2.373 269 G HA2 0.111 4.071 3.960 -0.000 0.000 0.250 269 G HA3 0.111 4.071 3.960 -0.000 0.000 0.250 269 G C -2.160 172.720 174.900 -0.033 0.000 1.304 269 G CA -0.826 44.290 45.100 0.027 0.000 0.948 269 G HN -0.035 nan 8.290 nan 0.000 0.474 270 L N 0.019 121.228 121.223 -0.023 0.000 2.354 270 L HA 0.871 5.211 4.340 -0.000 0.000 0.264 270 L C 0.096 176.981 176.870 0.024 0.000 1.008 270 L CA -0.532 54.264 54.840 -0.074 0.000 0.819 270 L CB 2.236 44.197 42.059 -0.163 0.000 1.339 270 L HN 0.656 nan 8.230 nan 0.000 0.420 271 T N 1.420 115.929 114.554 -0.075 0.000 3.298 271 T HA 0.452 4.802 4.350 -0.000 0.000 0.318 271 T C -0.759 173.897 174.700 -0.072 0.000 1.165 271 T CA -0.233 61.820 62.100 -0.079 0.000 1.557 271 T CB 0.534 69.317 68.868 -0.142 0.000 0.898 271 T HN 0.148 nan 8.240 nan 0.000 0.585 272 V N 1.080 120.986 119.914 -0.013 0.000 2.630 272 V HA 0.881 5.001 4.120 -0.000 0.000 0.305 272 V C 0.945 177.104 176.094 0.109 0.000 1.046 272 V CA -0.193 62.116 62.300 0.015 0.000 0.934 272 V CB 1.971 33.772 31.823 -0.036 0.000 1.003 272 V HN 0.774 nan 8.190 nan 0.000 0.451 273 G N 2.301 111.198 108.800 0.160 0.000 2.465 273 G HA2 0.098 4.058 3.960 -0.000 0.000 0.178 273 G HA3 0.098 4.058 3.960 -0.000 0.000 0.178 273 G C 1.079 176.066 174.900 0.145 0.000 1.591 273 G CA -0.111 45.106 45.100 0.196 0.000 0.689 273 G HN 0.551 nan 8.290 nan 0.000 0.708 274 R N 0.573 121.100 120.500 0.046 0.000 2.159 274 R HA -0.102 4.238 4.340 -0.000 0.000 0.252 274 R C 2.540 178.912 176.300 0.119 0.000 1.144 274 R CA 2.448 58.546 56.100 -0.004 0.000 0.961 274 R CB -1.276 28.982 30.300 -0.069 0.000 0.877 274 R HN 0.367 nan 8.270 nan 0.000 0.444 275 T N 0.618 115.261 114.554 0.148 0.000 2.857 275 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 275 T C 1.703 176.514 174.700 0.185 0.000 1.048 275 T CA 1.080 63.273 62.100 0.154 0.000 1.139 275 T CB -0.043 68.934 68.868 0.180 0.000 0.874 275 T HN 0.103 nan 8.240 nan 0.000 0.455 276 L N -0.092 121.269 121.223 0.230 0.000 2.162 276 L HA 0.256 4.595 4.340 -0.000 0.000 0.205 276 L C 0.567 177.518 176.870 0.136 0.000 1.086 276 L CA 0.446 55.426 54.840 0.235 0.000 0.778 276 L CB -0.255 41.989 42.059 0.308 0.000 0.928 276 L HN 0.140 nan 8.230 nan 0.000 0.446 277 L N -0.410 120.871 121.223 0.096 0.000 2.326 277 L HA 0.192 4.532 4.340 -0.000 0.000 0.278 277 L C -0.724 176.139 176.870 -0.011 0.000 1.092 277 L CA -0.560 54.224 54.840 -0.093 0.000 0.810 277 L CB 0.409 42.388 42.059 -0.133 0.000 1.153 277 L HN 0.091 nan 8.230 nan 0.000 0.439 278 Y N 0.573 120.895 120.300 0.037 0.000 3.347 278 Y HA -0.161 4.389 4.550 -0.001 0.000 0.206 278 Y C -2.295 173.624 175.900 0.031 0.000 1.614 278 Y CA -0.879 57.235 58.100 0.023 0.000 1.485 278 Y CB -2.357 36.101 38.460 -0.003 0.000 1.540 278 Y HN 0.472 nan 8.280 nan 0.000 0.530 279 P HA 0.141 nan 4.420 nan 0.000 0.274 279 P C 0.971 178.326 177.300 0.091 0.000 1.256 279 P CA -0.242 62.922 63.100 0.108 0.000 0.795 279 P CB 0.803 32.561 31.700 0.096 0.000 1.038 280 Q N 0.113 119.956 119.800 0.072 0.000 2.181 280 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 280 Q C 0.476 176.506 176.000 0.049 0.000 0.980 280 Q CA 1.582 57.417 55.803 0.053 0.000 0.862 280 Q CB -0.218 28.544 28.738 0.040 0.000 0.905 280 Q HN 0.567 nan 8.270 nan 0.000 0.429 281 D N -2.698 117.732 120.400 0.051 0.000 2.506 281 D HA 0.265 4.905 4.640 -0.000 0.000 0.254 281 D C 0.010 176.336 176.300 0.042 0.000 1.089 281 D CA -0.627 53.397 54.000 0.041 0.000 1.050 281 D CB 0.226 41.046 40.800 0.034 0.000 1.221 281 D HN 0.009 nan 8.370 nan 0.000 0.589 282 G N -0.309 108.511 108.800 0.033 0.000 3.316 282 G HA2 0.268 4.228 3.960 -0.000 0.000 0.255 282 G HA3 0.268 4.228 3.960 -0.000 0.000 0.255 282 G C -0.553 174.360 174.900 0.023 0.000 0.880 282 G CA -0.262 44.855 45.100 0.028 0.000 1.956 282 G HN 0.396 nan 8.290 nan 0.000 0.634 283 D N 1.491 121.907 120.400 0.027 0.000 2.411 283 D HA 0.104 4.744 4.640 -0.000 0.000 0.239 283 D C 1.198 177.517 176.300 0.032 0.000 1.307 283 D CA -0.446 53.569 54.000 0.026 0.000 0.930 283 D CB 1.466 42.282 40.800 0.027 0.000 1.395 283 D HN -0.011 nan 8.370 nan 0.000 0.536 284 V N 1.789 121.712 119.914 0.016 0.000 2.453 284 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 284 V C 2.537 178.658 176.094 0.046 0.000 1.048 284 V CA 2.027 64.339 62.300 0.019 0.000 1.049 284 V CB -0.383 31.426 31.823 -0.024 0.000 0.672 284 V HN 0.558 nan 8.190 nan 0.000 0.457 285 A N 0.315 123.155 122.820 0.034 0.000 1.877 285 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 285 A C 2.437 180.049 177.584 0.048 0.000 1.186 285 A CA 2.205 54.267 52.037 0.041 0.000 0.620 285 A CB -0.812 18.203 19.000 0.025 0.000 0.822 285 A HN 0.558 nan 8.150 nan 0.000 0.443 286 A N -0.296 122.546 122.820 0.036 0.000 1.902 286 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 286 A C 2.507 180.109 177.584 0.031 0.000 1.181 286 A CA 2.098 54.147 52.037 0.021 0.000 0.623 286 A CB -0.988 18.019 19.000 0.012 0.000 0.818 286 A HN 1.035 nan 8.150 nan 0.000 0.443 287 A N -0.557 122.315 122.820 0.088 0.000 1.873 287 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 287 A C 2.234 179.947 177.584 0.215 0.000 1.186 287 A CA 1.718 53.863 52.037 0.180 0.000 0.616 287 A CB -0.989 18.147 19.000 0.226 0.000 0.823 287 A HN 0.372 nan 8.150 nan 0.000 0.442 288 V N 0.916 120.950 119.914 0.199 0.000 2.287 288 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 288 V C 2.234 178.457 176.094 0.215 0.000 1.053 288 V CA 2.381 64.845 62.300 0.274 0.000 1.027 288 V CB -0.900 31.053 31.823 0.216 0.000 0.646 288 V HN 0.519 nan 8.190 nan 0.000 0.447 289 D N -0.059 120.408 120.400 0.112 0.000 2.116 289 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 289 D C 2.255 178.538 176.300 -0.029 0.000 0.998 289 D CA 2.026 56.058 54.000 0.053 0.000 0.836 289 D CB -0.592 40.219 40.800 0.019 0.000 0.951 289 D HN 0.402 nan 8.370 nan 0.000 0.449 290 T N 0.706 115.198 114.554 -0.104 0.000 2.737 290 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 290 T C 1.941 176.510 174.700 -0.218 0.000 1.040 290 T CA 1.628 63.551 62.100 -0.295 0.000 1.142 290 T CB -0.206 68.237 68.868 -0.707 0.000 0.861 290 T HN 0.244 nan 8.240 nan 0.000 0.456 291 A N 1.055 123.849 122.820 -0.043 0.000 1.898 291 A HA 0.370 4.689 4.320 -0.000 0.000 0.214 291 A C 2.632 179.915 177.584 -0.501 0.000 1.183 291 A CA 1.441 53.430 52.037 -0.079 0.000 0.622 291 A CB -0.976 18.034 19.000 0.017 0.000 0.824 291 A HN 0.482 nan 8.150 nan 0.000 0.444 292 A N -0.085 122.474 122.820 -0.436 0.000 1.933 292 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 292 A C 2.192 179.686 177.584 -0.149 0.000 1.175 292 A CA 1.421 53.264 52.037 -0.323 0.000 0.628 292 A CB -0.439 18.636 19.000 0.125 0.000 0.814 292 A HN 0.502 nan 8.150 nan 0.000 0.444 293 R N -1.383 119.066 120.500 -0.086 0.000 2.235 293 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 293 R C 1.448 177.722 176.300 -0.043 0.000 1.059 293 R CA 0.565 56.645 56.100 -0.033 0.000 0.997 293 R CB -0.214 30.063 30.300 -0.039 0.000 0.884 293 R HN 0.400 nan 8.270 nan 0.000 0.462 294 L N -0.601 120.569 121.223 -0.088 0.000 2.249 294 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 294 L C 1.923 178.757 176.870 -0.060 0.000 1.090 294 L CA 1.134 55.952 54.840 -0.038 0.000 0.802 294 L CB 0.223 42.303 42.059 0.035 0.000 0.947 294 L HN -0.116 nan 8.230 nan 0.000 0.453 295 V N -1.930 117.877 119.914 -0.179 0.000 2.500 295 V HA -0.069 4.051 4.120 -0.000 0.000 0.243 295 V C 0.317 176.381 176.094 -0.050 0.000 1.039 295 V CA 0.586 62.769 62.300 -0.196 0.000 1.053 295 V CB -0.492 31.075 31.823 -0.427 0.000 0.695 295 V HN 0.376 nan 8.190 nan 0.000 0.463 296 H N 0.486 119.548 119.070 -0.013 0.000 2.683 296 H HA 0.227 4.783 4.556 -0.000 0.000 0.270 296 H C 0.786 176.118 175.328 0.006 0.000 1.201 296 H CA -0.025 56.034 56.048 0.017 0.000 1.277 296 H CB 0.758 30.546 29.762 0.044 0.000 1.400 296 H HN 0.258 nan 8.280 nan 0.000 0.504 297 T N -0.429 114.197 114.554 0.120 0.000 3.829 297 T HA -0.085 4.265 4.350 -0.000 0.000 0.251 297 T C 0.659 175.390 174.700 0.052 0.000 1.030 297 T CA -0.009 62.129 62.100 0.063 0.000 0.954 297 T CB -0.444 68.451 68.868 0.045 0.000 1.120 297 T HN 0.597 nan 8.240 nan 0.000 0.633 298 D N -0.231 120.208 120.400 0.066 0.000 2.889 298 D HA -0.202 4.437 4.640 -0.000 0.000 0.201 298 D C 0.694 177.005 176.300 0.019 0.000 1.093 298 D CA 1.122 55.145 54.000 0.039 0.000 1.006 298 D CB -1.382 39.436 40.800 0.030 0.000 1.104 298 D HN 0.600 nan 8.370 nan 0.000 0.397 299 I N 0.000 120.582 120.570 0.021 0.000 2.984 299 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 299 I CA 0.000 61.307 61.300 0.011 0.000 1.566 299 I CB 0.000 38.010 38.000 0.016 0.000 1.214 299 I HN 0.000 nan 8.210 nan 0.000 0.494