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 1qw7_1_B DATA FIRST_RESID 30 DATA SEQUENCE SIGTGDRINT VRGPITISEA GFTLTHEHIC GSSAGFLRAW PEFFGSRKAL DATA SEQUENCE AEKAVRGLRR ARAAGVRTIV DVSTFDIGRD VSLLAEVSRA ADVHIVAATG DATA SEQUENCE LWFDPPLSMR LRSVEELTQF FLREIQYGIE DTGIRAGIIX VATTGKATPF DATA SEQUENCE QELVLKAAAR ASLATGVPVT THTAASQRDG EQQAAIFESE GLSPSRVCIG DATA SEQUENCE HSDDTDDLSY LTALAARGYL IGLDRIPHSA IGLEDNASAS ALLGIRSWQT DATA SEQUENCE RALLIKALID QGYMKQILVS NDWLFGFSSY VTNIMDVMDR VNPDGMAFIP DATA SEQUENCE LRVIPFLREK GVPQETLAGI TVTNPARFLS PTLRAS 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.589 174.600 -0.019 0.000 1.055 30 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 30 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 31 I N -1.102 119.455 120.570 -0.022 0.000 3.108 31 I HA 0.998 5.153 4.170 -0.025 0.000 0.312 31 I C 0.247 176.347 176.117 -0.028 0.000 1.095 31 I CA -1.176 60.111 61.300 -0.022 0.000 1.000 31 I CB 1.604 39.593 38.000 -0.019 0.000 1.229 31 I HN 0.916 nan 8.210 nan 0.000 0.454 32 G N 0.142 108.925 108.800 -0.027 0.000 2.491 32 G HA2 0.489 4.434 3.960 -0.025 0.000 0.327 32 G HA3 0.489 4.434 3.960 -0.025 0.000 0.327 32 G C 0.335 175.216 174.900 -0.032 0.000 1.189 32 G CA 0.033 45.114 45.100 -0.032 0.000 0.956 32 G HN 0.861 nan 8.290 nan 0.000 0.491 33 T N -3.889 110.643 114.554 -0.037 0.000 3.023 33 T HA 0.438 4.773 4.350 -0.025 0.000 0.253 33 T C 1.309 175.990 174.700 -0.032 0.000 1.038 33 T CA 0.997 63.076 62.100 -0.034 0.000 0.962 33 T CB 0.631 69.475 68.868 -0.040 0.000 1.018 33 T HN 1.735 nan 8.240 nan 0.000 0.521 34 G N 0.838 109.618 108.800 -0.033 0.000 4.106 34 G HA2 0.064 4.009 3.960 -0.025 0.000 0.220 34 G HA3 0.064 4.009 3.960 -0.025 0.000 0.220 34 G C -0.157 174.723 174.900 -0.033 0.000 0.853 34 G CA -0.011 45.070 45.100 -0.031 0.000 0.920 34 G HN 0.257 nan 8.290 nan 0.000 0.715 35 D N -0.637 119.741 120.400 -0.036 0.000 2.837 35 D HA -0.148 4.476 4.640 -0.025 0.000 0.230 35 D C 0.527 176.802 176.300 -0.043 0.000 1.152 35 D CA 1.700 55.678 54.000 -0.036 0.000 0.736 35 D CB -0.463 40.320 40.800 -0.028 0.000 1.084 35 D HN 0.683 nan 8.370 nan 0.000 0.429 36 R N -0.422 120.048 120.500 -0.051 0.000 2.795 36 R HA 0.714 5.039 4.340 -0.025 0.000 0.275 36 R C -0.528 175.729 176.300 -0.071 0.000 0.981 36 R CA -0.633 55.431 56.100 -0.059 0.000 0.917 36 R CB 1.591 31.858 30.300 -0.055 0.000 1.202 36 R HN -0.045 nan 8.270 nan 0.000 0.469 37 I N 2.452 122.972 120.570 -0.084 0.000 2.378 37 I HA 0.285 4.439 4.170 -0.025 0.000 0.291 37 I C -0.427 175.634 176.117 -0.094 0.000 0.992 37 I CA -0.731 60.513 61.300 -0.092 0.000 1.154 37 I CB 1.964 39.907 38.000 -0.096 0.000 1.315 37 I HN 0.581 nan 8.210 nan 0.000 0.448 38 N N 4.352 123.001 118.700 -0.085 0.000 2.468 38 N HA 0.202 4.927 4.740 -0.025 0.000 0.265 38 N C -0.159 175.309 175.510 -0.069 0.000 1.199 38 N CA 0.018 53.023 53.050 -0.075 0.000 0.928 38 N CB 0.782 39.226 38.487 -0.072 0.000 1.059 38 N HN 0.658 nan 8.380 nan 0.000 0.467 39 T N -2.562 111.957 114.554 -0.057 0.000 2.888 39 T HA 0.274 4.608 4.350 -0.025 0.000 0.288 39 T C 1.096 175.786 174.700 -0.017 0.000 1.063 39 T CA -0.931 61.150 62.100 -0.031 0.000 1.010 39 T CB 0.962 69.822 68.868 -0.013 0.000 1.214 39 T HN 0.162 nan 8.240 nan 0.000 0.533 40 V N -1.174 118.741 119.914 0.002 0.000 3.510 40 V HA 0.295 4.400 4.120 -0.025 0.000 0.270 40 V C 1.655 177.751 176.094 0.003 0.000 1.201 40 V CA 0.572 62.871 62.300 -0.002 0.000 1.166 40 V CB -1.263 30.562 31.823 0.003 0.000 0.825 40 V HN 0.819 nan 8.190 nan 0.000 0.484 41 R N 0.710 121.220 120.500 0.016 0.000 2.437 41 R HA 0.548 4.873 4.340 -0.025 0.000 0.257 41 R C 0.887 177.190 176.300 0.005 0.000 0.927 41 R CA 0.512 56.623 56.100 0.019 0.000 1.078 41 R CB 0.927 31.257 30.300 0.049 0.000 1.161 41 R HN 0.706 nan 8.270 nan 0.000 0.529 42 G N 1.755 110.548 108.800 -0.011 0.000 2.373 42 G HA2 -0.135 3.810 3.960 -0.025 0.000 0.634 42 G HA3 -0.135 3.810 3.960 -0.025 0.000 0.634 42 G C -3.069 171.805 174.900 -0.043 0.000 1.267 42 G CA -1.211 43.873 45.100 -0.027 0.000 1.008 42 G HN -0.115 nan 8.290 nan 0.000 0.497 43 P HA 0.553 nan 4.420 nan 0.000 0.280 43 P C -0.055 177.196 177.300 -0.082 0.000 1.244 43 P CA -0.126 62.934 63.100 -0.066 0.000 0.784 43 P CB 1.089 32.756 31.700 -0.055 0.000 0.913 44 I N -0.542 119.955 120.570 -0.122 0.000 2.846 44 I HA 0.601 4.756 4.170 -0.025 0.000 0.307 44 I C 0.221 176.267 176.117 -0.117 0.000 1.053 44 I CA -1.019 60.187 61.300 -0.157 0.000 1.050 44 I CB 2.257 40.050 38.000 -0.345 0.000 1.239 44 I HN 0.233 nan 8.210 nan 0.000 0.439 45 T N 0.929 115.429 114.554 -0.090 0.000 2.828 45 T HA 0.303 4.638 4.350 -0.025 0.000 0.290 45 T C 1.364 176.026 174.700 -0.063 0.000 1.019 45 T CA -0.703 61.361 62.100 -0.060 0.000 1.031 45 T CB 1.027 69.873 68.868 -0.036 0.000 1.001 45 T HN 0.514 nan 8.240 nan 0.000 0.531 46 I N 1.576 122.121 120.570 -0.042 0.000 2.208 46 I HA -0.182 3.973 4.170 -0.025 0.000 0.245 46 I C 2.903 179.012 176.117 -0.013 0.000 1.097 46 I CA 1.963 63.246 61.300 -0.029 0.000 1.363 46 I CB -2.146 35.843 38.000 -0.018 0.000 1.051 46 I HN 0.922 nan 8.210 nan 0.000 0.413 47 S N 0.572 116.268 115.700 -0.007 0.000 2.399 47 S HA -0.168 4.287 4.470 -0.025 0.000 0.231 47 S C 1.722 176.336 174.600 0.023 0.000 1.022 47 S CA 0.932 59.138 58.200 0.011 0.000 0.983 47 S CB -0.606 62.600 63.200 0.010 0.000 0.803 47 S HN 0.527 nan 8.310 nan 0.000 0.480 48 E N 1.422 121.624 120.200 0.002 0.000 2.338 48 E HA 0.046 4.380 4.350 -0.025 0.000 0.197 48 E C 2.247 178.877 176.600 0.049 0.000 1.007 48 E CA 0.664 57.078 56.400 0.024 0.000 0.849 48 E CB -0.342 29.329 29.700 -0.048 0.000 0.774 48 E HN 0.747 nan 8.360 nan 0.000 0.506 49 A N 1.288 124.111 122.820 0.006 0.000 1.877 49 A HA 0.033 4.338 4.320 -0.025 0.000 0.216 49 A C 1.625 179.296 177.584 0.145 0.000 1.186 49 A CA 1.439 53.509 52.037 0.055 0.000 0.620 49 A CB -1.055 17.961 19.000 0.027 0.000 0.822 49 A HN 0.365 nan 8.150 nan 0.000 0.443 50 G N -1.218 107.656 108.800 0.123 0.000 2.564 50 G HA2 -0.240 3.705 3.960 -0.025 0.000 0.273 50 G HA3 -0.240 3.705 3.960 -0.025 0.000 0.273 50 G C 0.032 175.066 174.900 0.223 0.000 1.242 50 G CA 0.070 45.262 45.100 0.153 0.000 0.951 50 G HN 1.136 nan 8.290 nan 0.000 0.564 51 F N 3.070 123.049 119.950 0.048 0.000 2.557 51 F HA 0.510 5.021 4.527 -0.027 0.000 0.384 51 F C 0.735 176.568 175.800 0.055 0.000 1.057 51 F CA 0.370 58.396 58.000 0.043 0.000 1.169 51 F CB -0.330 38.689 39.000 0.032 0.000 1.070 51 F HN 0.466 nan 8.300 nan 0.000 0.554 52 T N 8.069 122.873 114.554 0.417 0.000 2.841 52 T HA 0.468 4.803 4.350 -0.025 0.000 0.285 52 T C -0.243 174.529 174.700 0.119 0.000 0.991 52 T CA -0.619 61.571 62.100 0.150 0.000 0.966 52 T CB 1.323 70.282 68.868 0.152 0.000 0.962 52 T HN 0.391 nan 8.240 nan 0.000 0.438 53 L N 3.439 124.656 121.223 -0.010 0.000 2.265 53 L HA 0.327 4.651 4.340 -0.025 0.000 0.288 53 L C 1.730 178.637 176.870 0.063 0.000 1.058 53 L CA -0.569 54.287 54.840 0.026 0.000 0.809 53 L CB 1.027 43.066 42.059 -0.032 0.000 1.179 53 L HN 0.855 nan 8.230 nan 0.000 0.429 54 T N -2.091 112.522 114.554 0.099 0.000 3.129 54 T HA -0.017 4.318 4.350 -0.025 0.000 0.251 54 T C 0.448 175.219 174.700 0.119 0.000 1.117 54 T CA 0.323 62.490 62.100 0.111 0.000 1.034 54 T CB -0.301 68.636 68.868 0.116 0.000 0.968 54 T HN 0.623 nan 8.240 nan 0.000 0.526 55 H N 0.595 119.665 119.070 -0.000 0.000 3.021 55 H HA 0.437 4.980 4.556 -0.021 0.000 0.293 55 H C -1.050 174.235 175.328 -0.072 0.000 1.244 55 H CA -0.547 55.476 56.048 -0.042 0.000 1.596 55 H CB 0.554 30.327 29.762 0.019 0.000 1.720 55 H HN 0.051 nan 8.280 nan 0.000 0.537 56 E N 2.325 122.461 120.200 -0.106 0.000 2.450 56 E HA 0.393 4.728 4.350 -0.025 0.000 0.272 56 E C -0.870 175.451 176.600 -0.465 0.000 0.967 56 E CA -0.926 55.422 56.400 -0.087 0.000 0.818 56 E CB 2.177 31.876 29.700 -0.003 0.000 1.401 56 E HN 0.585 nan 8.360 nan 0.000 0.450 57 H N 0.465 119.490 119.070 -0.074 0.000 2.954 57 H HA 0.274 4.814 4.556 -0.027 0.000 0.361 57 H C 0.807 176.068 175.328 -0.113 0.000 1.122 57 H CA -0.499 55.470 56.048 -0.131 0.000 1.217 57 H CB 1.723 31.349 29.762 -0.225 0.000 1.776 57 H HN 0.267 nan 8.280 nan 0.000 0.533 58 I N 0.627 121.248 120.570 0.086 0.000 2.406 58 I HA -0.082 4.073 4.170 -0.025 0.000 0.249 58 I C 1.155 177.347 176.117 0.124 0.000 1.122 58 I CA 1.121 62.547 61.300 0.210 0.000 1.431 58 I CB -0.014 38.082 38.000 0.160 0.000 1.087 58 I HN 0.366 nan 8.210 nan 0.000 0.424 59 C N 0.870 120.178 119.300 0.015 0.000 2.716 59 C HA 0.684 5.128 4.460 -0.025 0.000 0.366 59 C C 0.382 175.310 174.990 -0.104 0.000 1.073 59 C CA -0.683 58.295 59.018 -0.065 0.000 1.260 59 C CB 0.366 28.013 27.740 -0.156 0.000 1.755 59 C HN 0.503 nan 8.230 nan 0.000 0.475 60 G N 4.252 112.940 108.800 -0.187 0.000 2.448 60 G HA2 0.511 4.455 3.960 -0.025 0.000 0.309 60 G HA3 0.511 4.455 3.960 -0.025 0.000 0.309 60 G C 0.039 174.929 174.900 -0.017 0.000 1.027 60 G CA 0.410 45.320 45.100 -0.317 0.000 1.104 60 G HN 0.995 nan 8.290 nan 0.000 0.428 61 S N 1.256 116.927 115.700 -0.049 0.000 3.923 61 S HA 0.839 5.293 4.470 -0.025 0.000 0.280 61 S C -0.012 174.565 174.600 -0.039 0.000 1.070 61 S CA -0.377 57.840 58.200 0.028 0.000 1.300 61 S CB 1.234 64.549 63.200 0.191 0.000 1.322 61 S HN 0.521 nan 8.310 nan 0.000 0.762 62 S N 0.439 116.136 115.700 -0.005 0.000 2.569 62 S HA 0.758 5.213 4.470 -0.025 0.000 0.280 62 S C -0.796 173.809 174.600 0.009 0.000 1.111 62 S CA -0.277 57.922 58.200 -0.001 0.000 0.887 62 S CB 1.491 64.677 63.200 -0.022 0.000 1.095 62 S HN 1.026 nan 8.310 nan 0.000 0.476 63 A N 0.792 123.515 122.820 -0.161 0.000 2.567 63 A HA 0.454 4.759 4.320 -0.025 0.000 0.240 63 A C 1.570 179.129 177.584 -0.042 0.000 1.053 63 A CA 0.792 52.645 52.037 -0.306 0.000 0.755 63 A CB -1.244 17.258 19.000 -0.830 0.000 0.978 63 A HN 2.072 nan 8.150 nan 0.000 0.507 64 G N 1.446 110.258 108.800 0.021 0.000 2.220 64 G HA2 -0.388 3.557 3.960 -0.025 0.000 0.269 64 G HA3 -0.388 3.557 3.960 -0.025 0.000 0.269 64 G C 0.837 175.829 174.900 0.153 0.000 0.977 64 G CA 1.130 46.285 45.100 0.093 0.000 0.634 64 G HN 1.233 nan 8.290 nan 0.000 0.539 65 F N 0.543 120.535 119.950 0.069 0.000 2.113 65 F HA 0.195 4.709 4.527 -0.023 0.000 0.297 65 F C 2.466 178.402 175.800 0.226 0.000 1.103 65 F CA 2.066 60.149 58.000 0.139 0.000 1.248 65 F CB -0.233 38.829 39.000 0.102 0.000 0.999 65 F HN 0.208 nan 8.300 nan 0.000 0.475 66 L N 1.004 122.439 121.223 0.352 0.000 2.079 66 L HA -0.176 4.148 4.340 -0.025 0.000 0.210 66 L C 2.296 179.250 176.870 0.141 0.000 1.081 66 L CA 1.812 56.824 54.840 0.287 0.000 0.752 66 L CB -0.714 41.421 42.059 0.125 0.000 0.896 66 L HN 0.075 nan 8.230 nan 0.000 0.433 67 R N -0.884 119.674 120.500 0.097 0.000 2.153 67 R HA 0.091 4.416 4.340 -0.025 0.000 0.218 67 R C 2.084 178.410 176.300 0.043 0.000 1.072 67 R CA 0.926 57.067 56.100 0.068 0.000 0.990 67 R CB -0.391 29.947 30.300 0.064 0.000 0.889 67 R HN 0.483 nan 8.270 nan 0.000 0.452 68 A N -0.197 122.626 122.820 0.006 0.000 2.021 68 A HA -0.073 4.232 4.320 -0.025 0.000 0.216 68 A C 0.566 178.136 177.584 -0.023 0.000 1.163 68 A CA 0.431 52.449 52.037 -0.032 0.000 0.676 68 A CB 0.049 19.017 19.000 -0.054 0.000 0.818 68 A HN 0.432 nan 8.150 nan 0.000 0.453 69 W N 0.968 122.053 121.300 -0.358 0.000 1.485 69 W HA 0.359 5.004 4.660 -0.025 0.000 0.305 69 W C -2.482 173.949 176.519 -0.146 0.000 0.879 69 W CA -2.242 54.888 57.345 -0.358 0.000 1.822 69 W CB 0.943 29.962 29.460 -0.735 0.000 1.990 69 W HN 0.146 nan 8.180 nan 0.000 0.441 70 P HA -0.219 nan 4.420 nan 0.000 0.218 70 P C 0.796 178.259 177.300 0.271 0.000 1.148 70 P CA 1.837 65.112 63.100 0.293 0.000 0.822 70 P CB 0.474 32.292 31.700 0.197 0.000 0.784 71 E N -0.910 119.403 120.200 0.187 0.000 2.401 71 E HA -0.123 4.212 4.350 -0.025 0.000 0.199 71 E C 1.570 178.095 176.600 -0.125 0.000 1.023 71 E CA 0.481 56.937 56.400 0.094 0.000 0.859 71 E CB -1.273 28.532 29.700 0.176 0.000 0.780 71 E HN 0.322 nan 8.360 nan 0.000 0.523 72 F N -0.405 119.201 119.950 -0.574 0.000 2.365 72 F HA -0.069 4.443 4.527 -0.026 0.000 0.300 72 F C 0.717 176.102 175.800 -0.692 0.000 1.090 72 F CA 0.908 58.357 58.000 -0.918 0.000 1.408 72 F CB 0.161 38.395 39.000 -1.278 0.000 1.060 72 F HN -0.049 nan 8.300 nan 0.000 0.534 73 F N -0.110 119.842 119.950 0.004 0.000 2.684 73 F HA 0.421 4.932 4.527 -0.027 0.000 0.298 73 F C 1.524 177.306 175.800 -0.029 0.000 1.120 73 F CA 0.331 58.337 58.000 0.010 0.000 1.332 73 F CB 0.298 39.376 39.000 0.130 0.000 0.986 73 F HN 0.123 nan 8.300 nan 0.000 0.524 74 G N 0.794 109.613 108.800 0.032 0.000 4.365 74 G HA2 -0.251 3.694 3.960 -0.025 0.000 0.214 74 G HA3 -0.251 3.694 3.960 -0.025 0.000 0.214 74 G C 0.252 175.201 174.900 0.080 0.000 1.450 74 G CA 0.140 45.260 45.100 0.033 0.000 0.937 74 G HN 0.923 nan 8.290 nan 0.000 0.625 75 S N -1.491 114.288 115.700 0.131 0.000 2.611 75 S HA 0.644 5.099 4.470 -0.025 0.000 0.270 75 S C 0.279 174.957 174.600 0.130 0.000 1.131 75 S CA 0.623 58.897 58.200 0.123 0.000 0.826 75 S CB 1.482 64.728 63.200 0.077 0.000 1.095 75 S HN 0.887 nan 8.310 nan 0.000 0.461 76 R N 0.900 121.462 120.500 0.104 0.000 2.120 76 R HA -0.021 4.304 4.340 -0.025 0.000 0.234 76 R C 2.050 178.369 176.300 0.032 0.000 1.123 76 R CA 1.651 57.789 56.100 0.062 0.000 0.975 76 R CB -0.352 29.978 30.300 0.050 0.000 0.866 76 R HN 0.751 nan 8.270 nan 0.000 0.446 77 K N -0.091 120.330 120.400 0.035 0.000 2.025 77 K HA -0.087 4.217 4.320 -0.025 0.000 0.207 77 K C 1.940 178.548 176.600 0.014 0.000 1.049 77 K CA 1.289 57.586 56.287 0.017 0.000 0.933 77 K CB -0.142 32.369 32.500 0.018 0.000 0.714 77 K HN 0.206 nan 8.250 nan 0.000 0.438 78 A N 1.476 124.316 122.820 0.033 0.000 1.908 78 A HA -0.185 4.120 4.320 -0.025 0.000 0.218 78 A C 2.062 179.664 177.584 0.029 0.000 1.181 78 A CA 1.545 53.602 52.037 0.034 0.000 0.627 78 A CB -0.702 18.330 19.000 0.054 0.000 0.818 78 A HN 0.405 nan 8.150 nan 0.000 0.445 79 L N -0.217 121.031 121.223 0.042 0.000 2.017 79 L HA -0.079 4.245 4.340 -0.025 0.000 0.208 79 L C 2.684 179.532 176.870 -0.037 0.000 1.073 79 L CA 2.364 57.214 54.840 0.016 0.000 0.745 79 L CB -0.918 41.114 42.059 -0.045 0.000 0.894 79 L HN 0.349 nan 8.230 nan 0.000 0.432 80 A N -0.756 122.038 122.820 -0.043 0.000 1.883 80 A HA -0.259 4.046 4.320 -0.025 0.000 0.217 80 A C 2.188 179.713 177.584 -0.098 0.000 1.186 80 A CA 1.993 53.990 52.037 -0.067 0.000 0.624 80 A CB -0.755 18.220 19.000 -0.042 0.000 0.822 80 A HN 0.633 nan 8.150 nan 0.000 0.444 81 E N -0.673 119.485 120.200 -0.069 0.000 2.077 81 E HA -0.212 4.122 4.350 -0.025 0.000 0.193 81 E C 2.131 178.661 176.600 -0.116 0.000 0.989 81 E CA 1.384 57.739 56.400 -0.076 0.000 0.800 81 E CB -0.125 29.552 29.700 -0.039 0.000 0.746 81 E HN 0.665 nan 8.360 nan 0.000 0.452 82 K N 0.664 121.000 120.400 -0.107 0.000 2.057 82 K HA -0.114 4.190 4.320 -0.025 0.000 0.206 82 K C 2.134 178.477 176.600 -0.428 0.000 1.050 82 K CA 1.092 57.298 56.287 -0.134 0.000 0.935 82 K CB -0.071 32.427 32.500 -0.003 0.000 0.715 82 K HN 0.067 nan 8.250 nan 0.000 0.439 83 A N 0.662 123.157 122.820 -0.541 0.000 1.933 83 A HA -0.096 4.209 4.320 -0.025 0.000 0.218 83 A C 2.209 179.350 177.584 -0.739 0.000 1.175 83 A CA 1.495 52.877 52.037 -1.092 0.000 0.628 83 A CB -0.565 18.150 19.000 -0.474 0.000 0.814 83 A HN 0.175 nan 8.150 nan 0.000 0.444 84 V N 0.076 119.769 119.914 -0.369 0.000 2.343 84 V HA -0.271 3.833 4.120 -0.025 0.000 0.247 84 V C 2.645 178.613 176.094 -0.210 0.000 1.051 84 V CA 2.209 64.371 62.300 -0.230 0.000 1.036 84 V CB -0.817 30.922 31.823 -0.139 0.000 0.654 84 V HN 0.527 nan 8.190 nan 0.000 0.451 85 R N 0.115 120.492 120.500 -0.205 0.000 2.083 85 R HA -0.132 4.192 4.340 -0.025 0.000 0.237 85 R C 2.510 178.733 176.300 -0.127 0.000 1.137 85 R CA 1.633 57.654 56.100 -0.131 0.000 0.951 85 R CB -0.996 29.250 30.300 -0.089 0.000 0.851 85 R HN 0.588 nan 8.270 nan 0.000 0.434 86 G N 1.310 109.969 108.800 -0.235 0.000 2.446 86 G HA2 -0.240 3.705 3.960 -0.025 0.000 0.217 86 G HA3 -0.240 3.705 3.960 -0.025 0.000 0.217 86 G C 1.476 176.392 174.900 0.026 0.000 1.168 86 G CA 0.587 45.661 45.100 -0.043 0.000 0.771 86 G HN 0.133 nan 8.290 nan 0.000 0.551 87 L N -0.329 120.835 121.223 -0.097 0.000 2.083 87 L HA -0.035 4.290 4.340 -0.025 0.000 0.209 87 L C 3.171 180.019 176.870 -0.035 0.000 1.083 87 L CA 0.927 55.759 54.840 -0.014 0.000 0.752 87 L CB -0.312 41.715 42.059 -0.054 0.000 0.899 87 L HN 0.158 nan 8.230 nan 0.000 0.433 88 R N -0.331 120.133 120.500 -0.060 0.000 2.092 88 R HA -0.086 4.239 4.340 -0.025 0.000 0.231 88 R C 2.442 178.725 176.300 -0.029 0.000 1.119 88 R CA 0.963 57.034 56.100 -0.048 0.000 0.970 88 R CB -0.195 30.073 30.300 -0.053 0.000 0.864 88 R HN 0.357 nan 8.270 nan 0.000 0.440 89 R N 0.255 120.745 120.500 -0.017 0.000 2.075 89 R HA -0.029 4.295 4.340 -0.025 0.000 0.232 89 R C 2.296 178.591 176.300 -0.008 0.000 1.126 89 R CA 1.294 57.391 56.100 -0.005 0.000 0.963 89 R CB -0.295 30.011 30.300 0.010 0.000 0.858 89 R HN 0.180 nan 8.270 nan 0.000 0.435 90 A N 1.322 124.141 122.820 -0.002 0.000 1.930 90 A HA -0.171 4.134 4.320 -0.025 0.000 0.217 90 A C 2.162 179.711 177.584 -0.059 0.000 1.175 90 A CA 1.201 53.219 52.037 -0.032 0.000 0.627 90 A CB -0.434 18.555 19.000 -0.019 0.000 0.815 90 A HN 0.217 nan 8.150 nan 0.000 0.443 91 R N -0.291 120.180 120.500 -0.048 0.000 2.075 91 R HA -0.075 4.249 4.340 -0.025 0.000 0.232 91 R C 2.242 178.531 176.300 -0.018 0.000 1.126 91 R CA 1.368 57.439 56.100 -0.048 0.000 0.963 91 R CB -0.409 29.860 30.300 -0.051 0.000 0.858 91 R HN 0.413 nan 8.270 nan 0.000 0.435 92 A N 0.701 123.513 122.820 -0.014 0.000 1.978 92 A HA -0.088 4.217 4.320 -0.025 0.000 0.220 92 A C 2.114 179.707 177.584 0.015 0.000 1.170 92 A CA 1.657 53.693 52.037 -0.002 0.000 0.636 92 A CB -0.547 18.449 19.000 -0.006 0.000 0.810 92 A HN 0.510 nan 8.150 nan 0.000 0.448 93 A N -2.016 120.814 122.820 0.016 0.000 2.259 93 A HA 0.431 4.735 4.320 -0.025 0.000 0.208 93 A C 1.657 179.316 177.584 0.125 0.000 1.201 93 A CA 1.131 53.198 52.037 0.050 0.000 0.824 93 A CB -0.900 18.121 19.000 0.035 0.000 0.838 93 A HN 1.852 nan 8.150 nan 0.000 0.485 94 G N -1.884 106.978 108.800 0.103 0.000 2.179 94 G HA2 -0.191 3.754 3.960 -0.025 0.000 0.220 94 G HA3 -0.191 3.754 3.960 -0.025 0.000 0.220 94 G C 0.176 175.190 174.900 0.190 0.000 0.990 94 G CA -0.024 45.200 45.100 0.206 0.000 0.646 94 G HN 0.691 nan 8.290 nan 0.000 0.517 95 V N 1.845 121.671 119.914 -0.146 0.000 2.521 95 V HA 0.318 4.423 4.120 -0.025 0.000 0.286 95 V C 1.584 177.585 176.094 -0.155 0.000 1.034 95 V CA 0.376 62.398 62.300 -0.463 0.000 1.045 95 V CB 1.240 32.756 31.823 -0.511 0.000 0.974 95 V HN 0.395 nan 8.190 nan 0.000 0.480 96 R N 2.211 122.671 120.500 -0.067 0.000 2.307 96 R HA 0.216 4.541 4.340 -0.025 0.000 0.200 96 R C -0.042 176.264 176.300 0.011 0.000 0.893 96 R CA 0.288 56.381 56.100 -0.011 0.000 1.042 96 R CB 0.885 31.237 30.300 0.086 0.000 1.059 96 R HN 0.683 nan 8.270 nan 0.000 0.530 97 T N 1.615 116.184 114.554 0.024 0.000 2.956 97 T HA 0.503 4.838 4.350 -0.025 0.000 0.312 97 T C -0.622 174.084 174.700 0.009 0.000 1.151 97 T CA -0.645 61.501 62.100 0.077 0.000 1.024 97 T CB 2.396 71.349 68.868 0.141 0.000 1.140 97 T HN 0.166 nan 8.240 nan 0.000 0.473 98 I N -1.033 119.550 120.570 0.021 0.000 2.828 98 I HA 0.886 5.040 4.170 -0.025 0.000 0.302 98 I C -1.288 174.832 176.117 0.006 0.000 1.101 98 I CA -1.347 59.955 61.300 0.005 0.000 1.031 98 I CB 2.061 40.066 38.000 0.007 0.000 1.231 98 I HN 0.309 nan 8.210 nan 0.000 0.427 99 V N 3.650 123.559 119.914 -0.009 0.000 2.328 99 V HA 0.244 4.349 4.120 -0.025 0.000 0.278 99 V C -0.355 175.667 176.094 -0.119 0.000 1.021 99 V CA -0.214 62.062 62.300 -0.040 0.000 0.838 99 V CB 0.880 32.699 31.823 -0.007 0.000 0.999 99 V HN 0.734 nan 8.190 nan 0.000 0.447 100 D N 4.530 124.853 120.400 -0.128 0.000 2.393 100 D HA 0.105 4.730 4.640 -0.025 0.000 0.232 100 D C 0.837 176.976 176.300 -0.269 0.000 1.192 100 D CA -0.274 53.603 54.000 -0.206 0.000 0.882 100 D CB 1.773 42.509 40.800 -0.106 0.000 1.038 100 D HN 0.460 nan 8.370 nan 0.000 0.499 101 V N 1.628 121.256 119.914 -0.476 0.000 3.490 101 V HA 0.194 4.298 4.120 -0.025 0.000 0.315 101 V C 0.524 176.447 176.094 -0.285 0.000 1.284 101 V CA -0.545 61.508 62.300 -0.412 0.000 1.233 101 V CB -0.899 30.563 31.823 -0.601 0.000 1.101 101 V HN 0.275 nan 8.190 nan 0.000 0.425 102 S N 2.784 118.368 115.700 -0.193 0.000 2.465 102 S HA 0.359 4.813 4.470 -0.025 0.000 0.280 102 S C 0.936 175.511 174.600 -0.042 0.000 1.232 102 S CA 0.280 58.444 58.200 -0.060 0.000 1.066 102 S CB 0.529 63.726 63.200 -0.005 0.000 0.929 102 S HN 0.898 nan 8.310 nan 0.000 0.494 103 T N 0.978 115.523 114.554 -0.015 0.000 2.770 103 T HA 0.328 4.663 4.350 -0.025 0.000 0.281 103 T C 1.057 175.869 174.700 0.186 0.000 0.981 103 T CA -0.718 61.445 62.100 0.105 0.000 0.955 103 T CB 0.088 69.059 68.868 0.171 0.000 1.060 103 T HN 0.398 nan 8.240 nan 0.000 0.531 104 F N 2.008 122.074 119.950 0.193 0.000 2.091 104 F HA -0.187 4.324 4.527 -0.026 0.000 0.299 104 F C 2.101 178.015 175.800 0.190 0.000 1.103 104 F CA 2.398 60.538 58.000 0.233 0.000 1.228 104 F CB -0.577 38.647 39.000 0.373 0.000 0.984 104 F HN 0.735 nan 8.300 nan 0.000 0.477 105 D N 0.179 120.666 120.400 0.144 0.000 2.363 105 D HA -0.137 4.488 4.640 -0.025 0.000 0.220 105 D C 1.783 178.125 176.300 0.071 0.000 0.994 105 D CA 0.832 54.855 54.000 0.039 0.000 0.890 105 D CB -0.842 40.157 40.800 0.332 0.000 0.906 105 D HN 0.501 nan 8.370 nan 0.000 0.530 106 I N 0.372 120.927 120.570 -0.026 0.000 3.749 106 I HA 0.138 4.293 4.170 -0.025 0.000 0.314 106 I C 1.367 177.407 176.117 -0.128 0.000 1.267 106 I CA 0.315 61.478 61.300 -0.228 0.000 1.169 106 I CB -0.200 37.538 38.000 -0.438 0.000 1.009 106 I HN 0.143 nan 8.210 nan 0.000 0.444 107 G N 2.240 110.979 108.800 -0.102 0.000 2.160 107 G HA2 -0.337 3.608 3.960 -0.025 0.000 0.251 107 G HA3 -0.337 3.608 3.960 -0.025 0.000 0.251 107 G C 0.575 175.462 174.900 -0.021 0.000 1.008 107 G CA 0.034 45.098 45.100 -0.061 0.000 0.724 107 G HN 0.519 nan 8.290 nan 0.000 0.514 108 R N 0.592 121.084 120.500 -0.012 0.000 2.523 108 R HA 0.146 4.470 4.340 -0.025 0.000 0.281 108 R C -0.986 175.337 176.300 0.040 0.000 0.969 108 R CA 0.923 57.034 56.100 0.018 0.000 1.093 108 R CB 0.252 30.580 30.300 0.046 0.000 0.917 108 R HN 0.159 nan 8.270 nan 0.000 0.408 109 D N 5.134 125.551 120.400 0.028 0.000 2.375 109 D HA 0.035 4.660 4.640 -0.025 0.000 0.259 109 D C 0.702 177.020 176.300 0.029 0.000 1.235 109 D CA -0.364 53.658 54.000 0.037 0.000 0.924 109 D CB 1.551 42.364 40.800 0.022 0.000 1.143 109 D HN 0.375 nan 8.370 nan 0.000 0.529 110 V N 3.221 123.160 119.914 0.040 0.000 2.469 110 V HA -0.213 3.892 4.120 -0.025 0.000 0.251 110 V C 1.950 178.056 176.094 0.019 0.000 1.064 110 V CA 2.156 64.472 62.300 0.027 0.000 1.066 110 V CB -0.047 31.796 31.823 0.033 0.000 0.667 110 V HN 0.480 nan 8.190 nan 0.000 0.461 111 S N -0.289 115.426 115.700 0.024 0.000 2.402 111 S HA -0.142 4.313 4.470 -0.025 0.000 0.229 111 S C 1.692 176.297 174.600 0.009 0.000 1.021 111 S CA 1.661 59.871 58.200 0.017 0.000 0.974 111 S CB -0.278 62.936 63.200 0.023 0.000 0.800 111 S HN 0.548 nan 8.310 nan 0.000 0.484 112 L N 1.335 122.563 121.223 0.007 0.000 2.044 112 L HA 0.058 4.383 4.340 -0.025 0.000 0.205 112 L C 1.826 178.693 176.870 -0.004 0.000 1.075 112 L CA 1.444 56.282 54.840 -0.004 0.000 0.747 112 L CB -0.672 41.379 42.059 -0.015 0.000 0.903 112 L HN 0.126 nan 8.230 nan 0.000 0.435 113 L N 0.327 121.552 121.223 0.003 0.000 2.012 113 L HA -0.192 4.133 4.340 -0.025 0.000 0.210 113 L C 2.749 179.620 176.870 0.002 0.000 1.073 113 L CA 2.192 57.035 54.840 0.006 0.000 0.748 113 L CB -1.602 40.462 42.059 0.007 0.000 0.891 113 L HN 0.374 nan 8.230 nan 0.000 0.431 114 A N -1.045 121.776 122.820 0.002 0.000 1.908 114 A HA -0.277 4.028 4.320 -0.025 0.000 0.218 114 A C 2.360 179.941 177.584 -0.005 0.000 1.181 114 A CA 1.888 53.926 52.037 0.000 0.000 0.627 114 A CB -0.651 18.349 19.000 0.001 0.000 0.818 114 A HN 0.526 nan 8.150 nan 0.000 0.445 115 E N 0.102 120.297 120.200 -0.008 0.000 2.051 115 E HA -0.168 4.167 4.350 -0.025 0.000 0.192 115 E C 1.971 178.556 176.600 -0.025 0.000 0.991 115 E CA 2.106 58.497 56.400 -0.014 0.000 0.799 115 E CB -0.206 29.486 29.700 -0.013 0.000 0.748 115 E HN 0.561 nan 8.360 nan 0.000 0.449 116 V N -1.195 118.702 119.914 -0.029 0.000 2.719 116 V HA -0.090 4.015 4.120 -0.025 0.000 0.252 116 V C 2.340 178.409 176.094 -0.042 0.000 1.065 116 V CA 1.699 63.971 62.300 -0.047 0.000 1.086 116 V CB -0.361 31.425 31.823 -0.062 0.000 0.700 116 V HN 0.214 nan 8.190 nan 0.000 0.467 117 S N 0.939 116.625 115.700 -0.023 0.000 2.368 117 S HA -0.205 4.250 4.470 -0.025 0.000 0.225 117 S C 2.239 176.819 174.600 -0.033 0.000 1.030 117 S CA 1.898 60.085 58.200 -0.021 0.000 0.999 117 S CB -0.372 62.829 63.200 0.002 0.000 0.844 117 S HN 0.700 nan 8.310 nan 0.000 0.459 118 R N 0.563 121.048 120.500 -0.025 0.000 2.090 118 R HA 0.141 4.466 4.340 -0.025 0.000 0.228 118 R C 2.682 178.961 176.300 -0.036 0.000 1.110 118 R CA 1.196 57.280 56.100 -0.026 0.000 0.973 118 R CB -0.527 29.763 30.300 -0.017 0.000 0.869 118 R HN 0.496 nan 8.270 nan 0.000 0.440 119 A N 0.982 123.778 122.820 -0.039 0.000 1.929 119 A HA 0.014 4.319 4.320 -0.025 0.000 0.216 119 A C 2.160 179.711 177.584 -0.054 0.000 1.176 119 A CA 1.517 53.528 52.037 -0.044 0.000 0.628 119 A CB -0.295 18.677 19.000 -0.047 0.000 0.816 119 A HN 0.365 nan 8.150 nan 0.000 0.444 120 A N -1.464 121.318 122.820 -0.063 0.000 2.195 120 A HA 0.314 4.619 4.320 -0.025 0.000 0.210 120 A C 0.782 178.321 177.584 -0.075 0.000 1.165 120 A CA 1.058 53.053 52.037 -0.071 0.000 0.806 120 A CB -0.202 18.750 19.000 -0.081 0.000 0.847 120 A HN 0.554 nan 8.150 nan 0.000 0.482 121 D N -1.108 119.244 120.400 -0.080 0.000 2.699 121 D HA -0.127 4.498 4.640 -0.025 0.000 0.239 121 D C -0.817 175.381 176.300 -0.170 0.000 1.136 121 D CA 0.873 54.806 54.000 -0.111 0.000 0.668 121 D CB -1.553 39.190 40.800 -0.095 0.000 1.060 121 D HN 0.196 nan 8.370 nan 0.000 0.429 122 V N 2.636 122.458 119.914 -0.152 0.000 2.531 122 V HA 0.314 4.419 4.120 -0.025 0.000 0.301 122 V C 0.392 176.409 176.094 -0.127 0.000 1.034 122 V CA -0.962 61.239 62.300 -0.166 0.000 0.865 122 V CB 1.843 33.617 31.823 -0.081 0.000 0.995 122 V HN 0.244 nan 8.190 nan 0.000 0.424 123 H N 4.878 123.940 119.070 -0.013 0.000 2.848 123 H HA 0.398 4.939 4.556 -0.026 0.000 0.341 123 H C -0.346 174.974 175.328 -0.014 0.000 1.060 123 H CA 0.404 56.444 56.048 -0.012 0.000 1.444 123 H CB 0.955 30.712 29.762 -0.008 0.000 1.446 123 H HN 0.433 nan 8.280 nan 0.000 0.583 124 I N 3.249 123.885 120.570 0.110 0.000 2.447 124 I HA 0.102 4.257 4.170 -0.025 0.000 0.287 124 I C -0.315 175.815 176.117 0.022 0.000 1.023 124 I CA -0.801 60.528 61.300 0.048 0.000 1.083 124 I CB 2.114 40.130 38.000 0.027 0.000 1.245 124 I HN 0.143 nan 8.210 nan 0.000 0.434 125 V N 5.848 125.762 119.914 -0.000 0.000 2.383 125 V HA 0.511 4.616 4.120 -0.025 0.000 0.275 125 V C 0.635 176.700 176.094 -0.048 0.000 1.036 125 V CA -0.428 61.854 62.300 -0.029 0.000 0.889 125 V CB 1.335 33.136 31.823 -0.037 0.000 0.985 125 V HN 0.828 nan 8.190 nan 0.000 0.459 126 A N 4.515 127.305 122.820 -0.050 0.000 2.286 126 A HA 0.889 5.194 4.320 -0.025 0.000 0.286 126 A C 0.270 177.807 177.584 -0.078 0.000 1.097 126 A CA 0.019 52.022 52.037 -0.056 0.000 0.821 126 A CB 0.895 19.873 19.000 -0.036 0.000 1.076 126 A HN 1.231 nan 8.150 nan 0.000 0.490 127 A N 0.293 123.065 122.820 -0.081 0.000 2.354 127 A HA 0.804 5.109 4.320 -0.025 0.000 0.321 127 A C 0.143 177.673 177.584 -0.091 0.000 1.125 127 A CA -0.005 51.970 52.037 -0.104 0.000 0.799 127 A CB 1.366 20.292 19.000 -0.124 0.000 1.293 127 A HN 1.123 nan 8.150 nan 0.000 0.452 128 T N -1.013 113.451 114.554 -0.150 0.000 2.804 128 T HA 0.799 5.134 4.350 -0.025 0.000 0.272 128 T C 0.359 174.876 174.700 -0.305 0.000 0.986 128 T CA 0.859 62.850 62.100 -0.182 0.000 0.999 128 T CB 1.065 69.785 68.868 -0.248 0.000 1.307 128 T HN 2.666 nan 8.240 nan 0.000 0.586 129 G N -0.260 108.201 108.800 -0.565 0.000 2.483 129 G HA2 0.121 4.066 3.960 -0.025 0.000 0.521 129 G HA3 0.121 4.066 3.960 -0.025 0.000 0.521 129 G C -1.878 173.017 174.900 -0.009 0.000 1.278 129 G CA -0.404 44.225 45.100 -0.785 0.000 0.965 129 G HN 0.880 nan 8.290 nan 0.000 0.504 130 L N -1.226 120.071 121.223 0.123 0.000 2.455 130 L HA 0.619 4.944 4.340 -0.025 0.000 0.264 130 L C -0.050 176.965 176.870 0.242 0.000 0.968 130 L CA -0.744 54.302 54.840 0.342 0.000 0.827 130 L CB 2.244 44.603 42.059 0.500 0.000 1.317 130 L HN 0.857 nan 8.230 nan 0.000 0.407 131 W N 2.134 123.451 121.300 0.028 0.000 2.240 131 W HA 0.385 5.028 4.660 -0.028 0.000 0.576 131 W C 0.454 176.865 176.519 -0.180 0.000 1.811 131 W CA -0.082 57.149 57.345 -0.190 0.000 1.962 131 W CB 0.231 29.663 29.460 -0.047 0.000 2.620 131 W HN 0.290 nan 8.180 nan 0.000 0.753 132 F N 0.933 120.543 119.950 -0.568 0.000 2.692 132 F HA 0.156 4.668 4.527 -0.025 0.000 0.303 132 F C 0.866 176.496 175.800 -0.282 0.000 1.114 132 F CA 0.064 57.779 58.000 -0.475 0.000 1.361 132 F CB -0.402 38.168 39.000 -0.718 0.000 1.063 132 F HN 0.002 nan 8.300 nan 0.000 0.550 133 D N 1.104 121.571 120.400 0.113 0.000 2.980 133 D HA 0.158 4.782 4.640 -0.025 0.000 0.333 133 D C -2.610 173.817 176.300 0.211 0.000 1.356 133 D CA -2.205 51.892 54.000 0.163 0.000 0.847 133 D CB 0.306 41.267 40.800 0.269 0.000 1.122 133 D HN -0.032 nan 8.370 nan 0.000 0.475 134 P HA 0.206 nan 4.420 nan 0.000 0.271 134 P C -2.580 174.771 177.300 0.086 0.000 1.216 134 P CA -1.051 62.174 63.100 0.209 0.000 0.771 134 P CB 1.104 32.929 31.700 0.208 0.000 0.864 135 P HA 0.171 nan 4.420 nan 0.000 0.277 135 P C 1.291 178.577 177.300 -0.022 0.000 1.271 135 P CA -0.459 62.685 63.100 0.072 0.000 0.795 135 P CB 1.227 33.018 31.700 0.152 0.000 1.101 136 L N 0.204 121.405 121.223 -0.035 0.000 2.043 136 L HA -0.214 4.111 4.340 -0.025 0.000 0.212 136 L C 2.631 179.447 176.870 -0.090 0.000 1.075 136 L CA 1.941 56.734 54.840 -0.078 0.000 0.752 136 L CB -1.012 41.019 42.059 -0.047 0.000 0.891 136 L HN 0.391 nan 8.230 nan 0.000 0.432 137 S N -1.099 114.569 115.700 -0.053 0.000 2.442 137 S HA -0.112 4.343 4.470 -0.025 0.000 0.236 137 S C 1.838 176.361 174.600 -0.128 0.000 1.007 137 S CA 1.047 59.200 58.200 -0.078 0.000 0.965 137 S CB -0.029 63.136 63.200 -0.058 0.000 0.773 137 S HN 0.295 nan 8.310 nan 0.000 0.504 138 M N 0.458 119.982 119.600 -0.126 0.000 2.556 138 M HA 0.193 4.658 4.480 -0.025 0.000 0.264 138 M C 1.877 178.043 176.300 -0.223 0.000 1.163 138 M CA 0.781 56.005 55.300 -0.125 0.000 1.186 138 M CB -0.849 31.739 32.600 -0.020 0.000 1.321 138 M HN 0.193 nan 8.290 nan 0.000 0.485 139 R N 0.605 120.800 120.500 -0.508 0.000 2.159 139 R HA -0.032 4.292 4.340 -0.025 0.000 0.237 139 R C 1.670 177.675 176.300 -0.492 0.000 1.131 139 R CA 0.955 56.419 56.100 -1.060 0.000 0.982 139 R CB -0.447 29.423 30.300 -0.718 0.000 0.868 139 R HN 0.358 nan 8.270 nan 0.000 0.453 140 L N 0.796 121.892 121.223 -0.212 0.000 2.611 140 L HA 0.123 4.448 4.340 -0.025 0.000 0.229 140 L C 0.559 177.426 176.870 -0.006 0.000 1.137 140 L CA -0.053 54.739 54.840 -0.081 0.000 0.901 140 L CB -0.189 41.828 42.059 -0.071 0.000 1.098 140 L HN 0.005 nan 8.230 nan 0.000 0.456 141 R N 0.928 121.452 120.500 0.040 0.000 2.560 141 R HA 0.282 4.607 4.340 -0.025 0.000 0.270 141 R C 0.527 176.889 176.300 0.103 0.000 1.074 141 R CA -0.054 56.079 56.100 0.055 0.000 1.140 141 R CB 1.211 31.526 30.300 0.026 0.000 1.073 141 R HN 0.095 nan 8.270 nan 0.000 0.527 142 S N -0.755 114.967 115.700 0.037 0.000 2.669 142 S HA 0.092 4.547 4.470 -0.025 0.000 0.270 142 S C 1.185 175.778 174.600 -0.011 0.000 1.225 142 S CA -0.733 57.482 58.200 0.023 0.000 0.991 142 S CB 1.276 64.478 63.200 0.004 0.000 0.987 142 S HN 0.406 nan 8.310 nan 0.000 0.552 143 V N 0.977 120.878 119.914 -0.022 0.000 2.427 143 V HA -0.110 3.995 4.120 -0.025 0.000 0.248 143 V C 2.208 178.264 176.094 -0.063 0.000 1.051 143 V CA 2.365 64.633 62.300 -0.053 0.000 1.048 143 V CB -1.178 30.627 31.823 -0.030 0.000 0.666 143 V HN 0.934 nan 8.190 nan 0.000 0.456 144 E N 0.350 120.526 120.200 -0.039 0.000 2.051 144 E HA -0.218 4.117 4.350 -0.025 0.000 0.192 144 E C 2.154 178.720 176.600 -0.057 0.000 0.991 144 E CA 1.944 58.321 56.400 -0.038 0.000 0.799 144 E CB -0.281 29.406 29.700 -0.022 0.000 0.748 144 E HN 0.735 nan 8.360 nan 0.000 0.449 145 E N 0.288 120.455 120.200 -0.055 0.000 2.038 145 E HA -0.183 4.152 4.350 -0.025 0.000 0.195 145 E C 2.126 178.661 176.600 -0.108 0.000 1.000 145 E CA 0.998 57.361 56.400 -0.062 0.000 0.803 145 E CB -0.181 29.489 29.700 -0.050 0.000 0.750 145 E HN 0.194 nan 8.360 nan 0.000 0.448 146 L N 0.619 121.738 121.223 -0.173 0.000 2.079 146 L HA -0.197 4.128 4.340 -0.025 0.000 0.210 146 L C 2.565 179.084 176.870 -0.585 0.000 1.081 146 L CA 1.240 55.844 54.840 -0.394 0.000 0.752 146 L CB -0.651 41.146 42.059 -0.437 0.000 0.896 146 L HN 0.216 nan 8.230 nan 0.000 0.433 147 T N -1.208 113.159 114.554 -0.313 0.000 2.720 147 T HA -0.199 4.136 4.350 -0.025 0.000 0.268 147 T C 1.915 176.560 174.700 -0.091 0.000 1.037 147 T CA 1.063 63.063 62.100 -0.166 0.000 1.144 147 T CB -0.123 68.716 68.868 -0.049 0.000 0.864 147 T HN 0.282 nan 8.240 nan 0.000 0.444 148 Q N 0.065 119.823 119.800 -0.070 0.000 2.167 148 Q HA 0.047 4.372 4.340 -0.025 0.000 0.202 148 Q C 1.979 177.992 176.000 0.021 0.000 0.970 148 Q CA 1.018 56.810 55.803 -0.018 0.000 0.855 148 Q CB -0.584 28.145 28.738 -0.015 0.000 0.911 148 Q HN 0.655 nan 8.270 nan 0.000 0.438 149 F N 0.100 119.959 119.950 -0.152 0.000 2.163 149 F HA -0.185 4.326 4.527 -0.027 0.000 0.297 149 F C 1.615 177.479 175.800 0.107 0.000 1.094 149 F CA 0.824 58.776 58.000 -0.080 0.000 1.290 149 F CB -0.013 38.892 39.000 -0.158 0.000 1.017 149 F HN -0.090 nan 8.300 nan 0.000 0.483 150 F N 0.962 120.835 119.950 -0.127 0.000 2.134 150 F HA -0.150 4.362 4.527 -0.025 0.000 0.299 150 F C 2.217 177.904 175.800 -0.189 0.000 1.097 150 F CA 0.923 58.789 58.000 -0.224 0.000 1.264 150 F CB -1.526 37.440 39.000 -0.057 0.000 1.001 150 F HN 0.019 nan 8.300 nan 0.000 0.479 151 L N -0.481 120.788 121.223 0.076 0.000 2.083 151 L HA -0.192 4.133 4.340 -0.025 0.000 0.209 151 L C 2.737 179.605 176.870 -0.003 0.000 1.083 151 L CA 1.199 56.054 54.840 0.026 0.000 0.752 151 L CB -0.573 41.499 42.059 0.022 0.000 0.899 151 L HN 0.065 nan 8.230 nan 0.000 0.433 152 R N 0.683 121.165 120.500 -0.031 0.000 2.083 152 R HA -0.200 4.125 4.340 -0.025 0.000 0.237 152 R C 2.017 178.319 176.300 0.004 0.000 1.137 152 R CA 1.840 57.937 56.100 -0.005 0.000 0.951 152 R CB -0.163 30.122 30.300 -0.025 0.000 0.851 152 R HN 0.439 nan 8.270 nan 0.000 0.434 153 E N -0.080 120.034 120.200 -0.143 0.000 2.204 153 E HA -0.157 4.178 4.350 -0.025 0.000 0.194 153 E C 2.015 178.573 176.600 -0.070 0.000 0.989 153 E CA 1.158 57.480 56.400 -0.130 0.000 0.824 153 E CB 0.001 29.533 29.700 -0.279 0.000 0.756 153 E HN 0.470 nan 8.360 nan 0.000 0.477 154 I N 0.575 121.110 120.570 -0.059 0.000 2.585 154 I HA -0.201 3.954 4.170 -0.025 0.000 0.254 154 I C 2.220 178.321 176.117 -0.026 0.000 1.129 154 I CA 0.914 62.184 61.300 -0.050 0.000 1.455 154 I CB 0.084 38.054 38.000 -0.050 0.000 1.111 154 I HN 0.023 nan 8.210 nan 0.000 0.433 155 Q N -0.881 118.925 119.800 0.009 0.000 2.287 155 Q HA -0.054 4.271 4.340 -0.025 0.000 0.201 155 Q C 1.899 177.937 176.000 0.063 0.000 0.946 155 Q CA 0.863 56.683 55.803 0.028 0.000 0.868 155 Q CB -0.079 28.682 28.738 0.039 0.000 0.967 155 Q HN 0.456 nan 8.270 nan 0.000 0.516 156 Y N 0.595 120.876 120.300 -0.031 0.000 2.231 156 Y HA 0.204 4.738 4.550 -0.026 0.000 0.294 156 Y C 0.733 176.621 175.900 -0.021 0.000 1.120 156 Y CA 1.352 59.440 58.100 -0.021 0.000 1.141 156 Y CB 0.582 39.034 38.460 -0.014 0.000 1.022 156 Y HN 0.137 nan 8.280 nan 0.000 0.523 157 G N 0.214 109.033 108.800 0.031 0.000 2.392 157 G HA2 -0.033 3.912 3.960 -0.025 0.000 0.677 157 G HA3 -0.033 3.912 3.960 -0.025 0.000 0.677 157 G C -1.575 173.348 174.900 0.038 0.000 1.334 157 G CA -0.547 44.517 45.100 -0.060 0.000 0.961 157 G HN 0.203 nan 8.290 nan 0.000 0.616 158 I N 2.003 122.580 120.570 0.013 0.000 2.416 158 I HA 0.360 4.515 4.170 -0.025 0.000 0.288 158 I C 1.121 177.298 176.117 0.100 0.000 1.051 158 I CA 0.371 61.708 61.300 0.063 0.000 1.375 158 I CB 0.786 38.816 38.000 0.049 0.000 1.407 158 I HN 0.966 nan 8.210 nan 0.000 0.516 159 E N 3.596 123.894 120.200 0.163 0.000 3.259 159 E HA -0.317 4.018 4.350 -0.025 0.000 0.332 159 E C -0.023 176.680 176.600 0.171 0.000 1.477 159 E CA 1.815 58.318 56.400 0.172 0.000 1.742 159 E CB -0.466 29.319 29.700 0.141 0.000 1.842 159 E HN 0.939 nan 8.360 nan 0.000 0.499 160 D N -0.002 120.468 120.400 0.117 0.000 2.501 160 D HA 0.062 4.687 4.640 -0.025 0.000 0.226 160 D C 0.967 177.272 176.300 0.008 0.000 1.198 160 D CA 0.871 54.924 54.000 0.088 0.000 0.830 160 D CB -0.132 40.723 40.800 0.092 0.000 1.014 160 D HN 0.404 nan 8.370 nan 0.000 0.496 161 T N -4.223 110.326 114.554 -0.007 0.000 3.067 161 T HA 0.292 4.626 4.350 -0.025 0.000 0.257 161 T C 1.872 176.525 174.700 -0.080 0.000 1.105 161 T CA 0.652 62.734 62.100 -0.029 0.000 1.104 161 T CB -0.137 68.727 68.868 -0.006 0.000 0.925 161 T HN 0.336 nan 8.240 nan 0.000 0.498 162 G N 1.561 110.271 108.800 -0.150 0.000 2.179 162 G HA2 -0.226 3.719 3.960 -0.025 0.000 0.260 162 G HA3 -0.226 3.719 3.960 -0.025 0.000 0.260 162 G C 0.099 174.925 174.900 -0.124 0.000 0.977 162 G CA 0.126 45.110 45.100 -0.194 0.000 0.641 162 G HN 0.664 nan 8.290 nan 0.000 0.533 163 I N 1.912 122.435 120.570 -0.078 0.000 2.421 163 I HA 0.226 4.380 4.170 -0.025 0.000 0.291 163 I C 1.055 177.139 176.117 -0.055 0.000 1.089 163 I CA -0.253 61.016 61.300 -0.053 0.000 1.354 163 I CB 0.395 38.378 38.000 -0.028 0.000 1.413 163 I HN 0.078 nan 8.210 nan 0.000 0.513 164 R N 5.091 125.554 120.500 -0.061 0.000 2.357 164 R HA 0.574 4.899 4.340 -0.025 0.000 0.296 164 R C 0.043 176.306 176.300 -0.061 0.000 1.052 164 R CA -0.644 55.420 56.100 -0.060 0.000 0.988 164 R CB 1.190 31.452 30.300 -0.062 0.000 1.025 164 R HN 0.700 nan 8.270 nan 0.000 0.469 165 A N 1.511 124.291 122.820 -0.067 0.000 2.462 165 A HA 0.291 4.596 4.320 -0.025 0.000 0.243 165 A C 1.087 178.615 177.584 -0.094 0.000 1.076 165 A CA 0.098 52.086 52.037 -0.082 0.000 0.773 165 A CB 0.379 19.318 19.000 -0.101 0.000 1.010 165 A HN 0.949 nan 8.150 nan 0.000 0.493 166 G N 0.783 109.522 108.800 -0.101 0.000 3.159 166 G HA2 0.449 4.394 3.960 -0.025 0.000 0.232 166 G HA3 0.449 4.394 3.960 -0.025 0.000 0.232 166 G C 0.071 174.876 174.900 -0.157 0.000 1.116 166 G CA 0.354 45.383 45.100 -0.118 0.000 0.767 166 G HN 0.745 nan 8.290 nan 0.000 0.547 167 I N -0.504 119.971 120.570 -0.158 0.000 2.984 167 I HA 0.532 4.687 4.170 -0.025 0.000 0.303 167 I C -1.445 174.560 176.117 -0.185 0.000 1.381 167 I CA -1.163 60.024 61.300 -0.190 0.000 0.988 167 I CB 2.381 40.286 38.000 -0.157 0.000 1.307 167 I HN -0.119 nan 8.210 nan 0.000 0.460 171 A N 0.646 123.400 122.820 -0.111 0.000 2.594 171 A HA 1.009 5.313 4.320 -0.025 0.000 0.296 171 A C -0.506 176.963 177.584 -0.190 0.000 1.056 171 A CA 0.025 51.904 52.037 -0.262 0.000 0.693 171 A CB 1.541 19.941 19.000 -1.001 0.000 1.278 171 A HN 2.698 nan 8.150 nan 0.000 0.408 172 T N -1.399 113.265 114.554 0.183 0.000 2.933 172 T HA 0.702 5.036 4.350 -0.025 0.000 0.305 172 T C -0.633 174.407 174.700 0.565 0.000 1.092 172 T CA -0.423 61.876 62.100 0.331 0.000 1.008 172 T CB 1.724 70.682 68.868 0.151 0.000 1.102 172 T HN 0.703 nan 8.240 nan 0.000 0.469 173 T N 2.607 117.385 114.554 0.374 0.000 3.378 173 T HA 0.694 5.029 4.350 -0.025 0.000 0.359 173 T C 0.710 175.441 174.700 0.051 0.000 1.815 173 T CA 0.281 62.441 62.100 0.102 0.000 1.509 173 T CB -0.312 68.369 68.868 -0.311 0.000 1.049 173 T HN 1.521 nan 8.240 nan 0.000 0.705 174 G N 2.080 110.929 108.800 0.081 0.000 2.500 174 G HA2 -0.125 3.820 3.960 -0.025 0.000 0.209 174 G HA3 -0.125 3.820 3.960 -0.025 0.000 0.209 174 G C -0.480 174.440 174.900 0.033 0.000 1.283 174 G CA -1.001 44.117 45.100 0.030 0.000 0.960 174 G HN 0.679 nan 8.290 nan 0.000 0.528 175 K N 0.607 121.012 120.400 0.009 0.000 2.543 175 K HA 0.397 4.702 4.320 -0.025 0.000 0.279 175 K C 0.919 177.531 176.600 0.020 0.000 1.001 175 K CA 0.520 56.810 56.287 0.005 0.000 1.088 175 K CB 0.038 32.537 32.500 -0.003 0.000 0.863 175 K HN 1.715 nan 8.250 nan 0.000 0.488 176 A N 4.048 126.874 122.820 0.010 0.000 2.520 176 A HA 0.091 4.396 4.320 -0.025 0.000 0.245 176 A C 0.415 178.014 177.584 0.025 0.000 1.072 176 A CA 0.223 52.270 52.037 0.016 0.000 0.761 176 A CB -0.096 18.891 19.000 -0.023 0.000 1.004 176 A HN 0.872 nan 8.150 nan 0.000 0.499 177 T N 0.953 115.538 114.554 0.052 0.000 2.849 177 T HA 0.410 4.744 4.350 -0.025 0.000 0.284 177 T C -1.799 172.940 174.700 0.066 0.000 1.004 177 T CA -1.309 60.830 62.100 0.064 0.000 1.021 177 T CB 0.636 69.564 68.868 0.100 0.000 1.013 177 T HN 0.318 nan 8.240 nan 0.000 0.527 178 P HA -0.092 nan 4.420 nan 0.000 0.216 178 P C 1.144 178.503 177.300 0.100 0.000 1.154 178 P CA 0.846 63.989 63.100 0.073 0.000 0.865 178 P CB -0.123 31.625 31.700 0.079 0.000 0.789 179 F N 0.275 120.238 119.950 0.022 0.000 2.186 179 F HA -0.139 4.372 4.527 -0.027 0.000 0.299 179 F C 2.109 177.936 175.800 0.044 0.000 1.090 179 F CA 1.499 59.517 58.000 0.030 0.000 1.307 179 F CB -0.770 38.250 39.000 0.033 0.000 1.019 179 F HN -0.096 nan 8.300 nan 0.000 0.489 180 Q N -0.065 119.700 119.800 -0.057 0.000 2.167 180 Q HA -0.191 4.134 4.340 -0.025 0.000 0.202 180 Q C 2.050 177.963 176.000 -0.144 0.000 0.970 180 Q CA 1.738 57.468 55.803 -0.122 0.000 0.855 180 Q CB -0.202 28.545 28.738 0.014 0.000 0.911 180 Q HN 0.550 nan 8.270 nan 0.000 0.438 181 E N 0.399 120.539 120.200 -0.101 0.000 2.072 181 E HA -0.149 4.186 4.350 -0.025 0.000 0.191 181 E C 1.987 178.526 176.600 -0.102 0.000 0.985 181 E CA 0.714 57.062 56.400 -0.088 0.000 0.801 181 E CB 0.011 29.681 29.700 -0.050 0.000 0.750 181 E HN 0.321 nan 8.360 nan 0.000 0.452 182 L N 0.533 121.663 121.223 -0.156 0.000 2.017 182 L HA -0.190 4.135 4.340 -0.025 0.000 0.208 182 L C 2.503 179.271 176.870 -0.171 0.000 1.073 182 L CA 0.903 55.645 54.840 -0.164 0.000 0.745 182 L CB -0.583 41.350 42.059 -0.209 0.000 0.894 182 L HN 0.090 nan 8.230 nan 0.000 0.432 183 V N 0.366 120.100 119.914 -0.301 0.000 2.332 183 V HA -0.301 3.803 4.120 -0.025 0.000 0.248 183 V C 2.464 178.641 176.094 0.138 0.000 1.055 183 V CA 1.690 63.947 62.300 -0.072 0.000 1.038 183 V CB -0.416 31.318 31.823 -0.149 0.000 0.651 183 V HN 0.359 nan 8.190 nan 0.000 0.450 184 L N -0.678 120.581 121.223 0.059 0.000 2.083 184 L HA -0.192 4.133 4.340 -0.025 0.000 0.209 184 L C 2.554 179.574 176.870 0.250 0.000 1.083 184 L CA 1.686 56.626 54.840 0.167 0.000 0.752 184 L CB -0.646 41.347 42.059 -0.110 0.000 0.899 184 L HN 0.302 nan 8.230 nan 0.000 0.433 185 K N 0.163 120.636 120.400 0.122 0.000 2.103 185 K HA -0.062 4.243 4.320 -0.025 0.000 0.204 185 K C 2.255 178.943 176.600 0.147 0.000 1.052 185 K CA 1.201 57.565 56.287 0.127 0.000 0.945 185 K CB -0.193 32.339 32.500 0.053 0.000 0.722 185 K HN 0.245 nan 8.250 nan 0.000 0.443 186 A N 1.408 124.314 122.820 0.144 0.000 1.969 186 A HA -0.051 4.254 4.320 -0.025 0.000 0.218 186 A C 2.324 180.115 177.584 0.346 0.000 1.169 186 A CA 1.617 53.745 52.037 0.152 0.000 0.635 186 A CB -0.553 18.429 19.000 -0.029 0.000 0.810 186 A HN 0.310 nan 8.150 nan 0.000 0.445 187 A N 0.063 123.129 122.820 0.410 0.000 1.877 187 A HA 0.161 4.466 4.320 -0.025 0.000 0.216 187 A C 2.509 180.178 177.584 0.142 0.000 1.186 187 A CA 2.048 54.249 52.037 0.273 0.000 0.620 187 A CB -1.042 18.082 19.000 0.207 0.000 0.822 187 A HN 1.028 nan 8.150 nan 0.000 0.443 188 A N -0.200 122.728 122.820 0.181 0.000 1.933 188 A HA -0.158 4.147 4.320 -0.025 0.000 0.218 188 A C 2.242 179.868 177.584 0.070 0.000 1.175 188 A CA 1.539 53.635 52.037 0.099 0.000 0.628 188 A CB -0.439 18.696 19.000 0.225 0.000 0.814 188 A HN 0.569 nan 8.150 nan 0.000 0.444 189 R N -0.529 120.030 120.500 0.098 0.000 2.075 189 R HA -0.005 4.319 4.340 -0.025 0.000 0.232 189 R C 2.458 178.791 176.300 0.055 0.000 1.126 189 R CA 1.116 57.255 56.100 0.066 0.000 0.963 189 R CB -0.445 29.892 30.300 0.062 0.000 0.858 189 R HN 0.489 nan 8.270 nan 0.000 0.435 190 A N 0.418 123.292 122.820 0.090 0.000 1.933 190 A HA -0.169 4.136 4.320 -0.025 0.000 0.218 190 A C 2.194 179.784 177.584 0.011 0.000 1.175 190 A CA 1.777 53.859 52.037 0.076 0.000 0.628 190 A CB -0.511 18.588 19.000 0.165 0.000 0.814 190 A HN 0.292 nan 8.150 nan 0.000 0.444 191 S N -0.588 115.104 115.700 -0.014 0.000 2.368 191 S HA -0.047 4.408 4.470 -0.025 0.000 0.224 191 S C 1.924 176.490 174.600 -0.056 0.000 1.029 191 S CA 1.245 59.404 58.200 -0.068 0.000 0.988 191 S CB -0.438 62.693 63.200 -0.115 0.000 0.838 191 S HN 0.493 nan 8.310 nan 0.000 0.462 192 L N 0.885 122.090 121.223 -0.030 0.000 2.083 192 L HA -0.040 4.285 4.340 -0.025 0.000 0.209 192 L C 2.822 179.680 176.870 -0.020 0.000 1.083 192 L CA 1.259 56.085 54.840 -0.023 0.000 0.752 192 L CB -0.521 41.536 42.059 -0.003 0.000 0.899 192 L HN 0.419 nan 8.230 nan 0.000 0.433 193 A N -0.612 122.201 122.820 -0.011 0.000 1.970 193 A HA -0.118 4.187 4.320 -0.025 0.000 0.216 193 A C 2.305 179.877 177.584 -0.020 0.000 1.170 193 A CA 1.731 53.762 52.037 -0.010 0.000 0.645 193 A CB -0.483 18.517 19.000 0.001 0.000 0.816 193 A HN 0.487 nan 8.150 nan 0.000 0.447 194 T N -5.954 108.582 114.554 -0.030 0.000 3.000 194 T HA 0.422 4.757 4.350 -0.025 0.000 0.248 194 T C 1.505 176.169 174.700 -0.061 0.000 1.034 194 T CA 1.180 63.255 62.100 -0.042 0.000 1.060 194 T CB 0.325 69.165 68.868 -0.046 0.000 0.983 194 T HN 1.608 nan 8.240 nan 0.000 0.482 195 G N 0.946 109.701 108.800 -0.074 0.000 2.175 195 G HA2 -0.218 3.727 3.960 -0.025 0.000 0.244 195 G HA3 -0.218 3.727 3.960 -0.025 0.000 0.244 195 G C 0.094 174.913 174.900 -0.135 0.000 0.982 195 G CA -0.051 44.994 45.100 -0.093 0.000 0.641 195 G HN 0.709 nan 8.290 nan 0.000 0.527 196 V N 3.854 123.683 119.914 -0.142 0.000 2.637 196 V HA 0.385 4.490 4.120 -0.025 0.000 0.296 196 V C -0.614 175.325 176.094 -0.257 0.000 1.046 196 V CA -0.603 61.581 62.300 -0.193 0.000 1.066 196 V CB 1.309 33.038 31.823 -0.156 0.000 0.968 196 V HN 0.316 nan 8.190 nan 0.000 0.483 197 P HA 0.267 nan 4.420 nan 0.000 0.277 197 P C -1.015 176.083 177.300 -0.337 0.000 1.271 197 P CA -0.207 62.600 63.100 -0.489 0.000 0.795 197 P CB 1.267 32.270 31.700 -1.161 0.000 1.101 198 V N -0.063 119.719 119.914 -0.220 0.000 2.555 198 V HA 0.515 4.619 4.120 -0.025 0.000 0.302 198 V C 0.386 176.527 176.094 0.078 0.000 1.038 198 V CA -0.235 61.980 62.300 -0.141 0.000 0.887 198 V CB 1.639 33.271 31.823 -0.318 0.000 0.991 198 V HN 0.671 nan 8.190 nan 0.000 0.434 199 T N 2.611 117.223 114.554 0.097 0.000 2.886 199 T HA 0.690 5.025 4.350 -0.025 0.000 0.292 199 T C -0.475 174.301 174.700 0.126 0.000 1.012 199 T CA -0.192 62.016 62.100 0.179 0.000 0.982 199 T CB 1.497 70.485 68.868 0.200 0.000 1.018 199 T HN 1.040 nan 8.240 nan 0.000 0.451 200 T N 1.330 115.968 114.554 0.140 0.000 2.887 200 T HA 0.563 4.898 4.350 -0.025 0.000 0.288 200 T C -0.666 174.082 174.700 0.080 0.000 1.021 200 T CA -0.752 61.438 62.100 0.149 0.000 1.000 200 T CB 1.272 70.266 68.868 0.209 0.000 1.034 200 T HN 0.772 nan 8.240 nan 0.000 0.467 201 H N 1.212 120.299 119.070 0.029 0.000 2.487 201 H HA 0.652 5.194 4.556 -0.024 0.000 0.333 201 H C 0.078 175.500 175.328 0.157 0.000 1.114 201 H CA -0.052 56.007 56.048 0.019 0.000 1.310 201 H CB 1.156 31.116 29.762 0.331 0.000 1.462 201 H HN 1.051 nan 8.280 nan 0.000 0.516 202 T N 1.448 116.063 114.554 0.102 0.000 2.864 202 T HA 0.624 4.959 4.350 -0.025 0.000 0.299 202 T C -0.708 174.115 174.700 0.206 0.000 1.166 202 T CA -0.766 61.485 62.100 0.252 0.000 1.007 202 T CB 1.347 70.309 68.868 0.157 0.000 1.219 202 T HN 0.739 nan 8.240 nan 0.000 0.506 203 A N 0.992 123.937 122.820 0.208 0.000 2.880 203 A HA 0.732 5.036 4.320 -0.025 0.000 0.328 203 A C 1.627 179.246 177.584 0.057 0.000 1.440 203 A CA -0.184 51.927 52.037 0.123 0.000 1.068 203 A CB -0.816 18.239 19.000 0.093 0.000 1.163 203 A HN 1.386 nan 8.150 nan 0.000 0.510 204 A N 1.556 124.418 122.820 0.070 0.000 1.986 204 A HA -0.159 4.145 4.320 -0.025 0.000 0.220 204 A C 2.459 180.001 177.584 -0.070 0.000 1.171 204 A CA 2.395 54.484 52.037 0.086 0.000 0.640 204 A CB -0.685 18.414 19.000 0.165 0.000 0.811 204 A HN 1.403 nan 8.150 nan 0.000 0.451 205 S N -0.514 115.154 115.700 -0.052 0.000 2.402 205 S HA -0.202 4.252 4.470 -0.025 0.000 0.229 205 S C 1.631 176.136 174.600 -0.158 0.000 1.021 205 S CA 1.290 59.435 58.200 -0.093 0.000 0.974 205 S CB -0.480 62.693 63.200 -0.045 0.000 0.800 205 S HN 0.712 nan 8.310 nan 0.000 0.484 206 Q N 0.564 120.285 119.800 -0.131 0.000 2.415 206 Q HA 0.272 4.597 4.340 -0.025 0.000 0.206 206 Q C -0.215 175.656 176.000 -0.215 0.000 0.946 206 Q CA -0.191 55.532 55.803 -0.133 0.000 0.951 206 Q CB -0.093 28.606 28.738 -0.065 0.000 1.026 206 Q HN 0.492 nan 8.270 nan 0.000 0.510 207 R N 0.235 120.484 120.500 -0.417 0.000 3.641 207 R HA -0.209 4.115 4.340 -0.025 0.000 0.286 207 R C -0.113 176.067 176.300 -0.199 0.000 1.153 207 R CA 0.504 56.191 56.100 -0.688 0.000 0.775 207 R CB -1.540 28.397 30.300 -0.605 0.000 1.215 207 R HN 0.310 nan 8.270 nan 0.000 0.474 208 D N -0.154 120.210 120.400 -0.061 0.000 2.172 208 D HA -0.152 4.472 4.640 -0.025 0.000 0.196 208 D C 2.052 178.385 176.300 0.055 0.000 0.999 208 D CA 1.849 55.864 54.000 0.025 0.000 0.856 208 D CB -0.391 40.458 40.800 0.082 0.000 0.934 208 D HN 0.615 nan 8.370 nan 0.000 0.453 209 G N 0.451 109.352 108.800 0.168 0.000 2.485 209 G HA2 -0.313 3.632 3.960 -0.025 0.000 0.221 209 G HA3 -0.313 3.632 3.960 -0.025 0.000 0.221 209 G C 1.497 176.382 174.900 -0.024 0.000 1.115 209 G CA 0.883 46.038 45.100 0.091 0.000 0.751 209 G HN 0.340 nan 8.290 nan 0.000 0.567 210 E N -0.431 119.802 120.200 0.056 0.000 2.028 210 E HA -0.137 4.198 4.350 -0.025 0.000 0.191 210 E C 2.444 179.007 176.600 -0.061 0.000 0.988 210 E CA 1.024 57.417 56.400 -0.012 0.000 0.799 210 E CB -0.206 29.515 29.700 0.034 0.000 0.755 210 E HN 0.596 nan 8.360 nan 0.000 0.447 211 Q N 1.000 120.765 119.800 -0.058 0.000 2.050 211 Q HA -0.257 4.067 4.340 -0.025 0.000 0.202 211 Q C 2.168 178.070 176.000 -0.164 0.000 0.980 211 Q CA 1.567 57.320 55.803 -0.084 0.000 0.840 211 Q CB 0.056 28.754 28.738 -0.067 0.000 0.898 211 Q HN 0.294 nan 8.270 nan 0.000 0.424 212 Q N -0.094 119.583 119.800 -0.206 0.000 2.077 212 Q HA -0.223 4.101 4.340 -0.025 0.000 0.206 212 Q C 2.143 177.842 176.000 -0.502 0.000 0.989 212 Q CA 1.664 57.201 55.803 -0.443 0.000 0.853 212 Q CB -0.330 28.237 28.738 -0.285 0.000 0.907 212 Q HN 0.529 nan 8.270 nan 0.000 0.418 213 A N 1.008 123.704 122.820 -0.206 0.000 1.933 213 A HA -0.143 4.162 4.320 -0.025 0.000 0.218 213 A C 2.292 179.928 177.584 0.086 0.000 1.175 213 A CA 1.616 53.651 52.037 -0.004 0.000 0.628 213 A CB -0.756 18.053 19.000 -0.318 0.000 0.814 213 A HN 0.424 nan 8.150 nan 0.000 0.444 214 A N 0.092 122.897 122.820 -0.024 0.000 1.877 214 A HA -0.083 4.222 4.320 -0.025 0.000 0.216 214 A C 2.129 179.715 177.584 0.003 0.000 1.186 214 A CA 1.541 53.582 52.037 0.007 0.000 0.620 214 A CB -0.596 18.390 19.000 -0.022 0.000 0.822 214 A HN 0.499 nan 8.150 nan 0.000 0.443 215 I N -1.549 118.964 120.570 -0.095 0.000 2.142 215 I HA -0.258 3.897 4.170 -0.025 0.000 0.240 215 I C 2.395 178.537 176.117 0.042 0.000 1.078 215 I CA 1.495 62.739 61.300 -0.094 0.000 1.343 215 I CB -0.561 37.299 38.000 -0.233 0.000 1.046 215 I HN 0.368 nan 8.210 nan 0.000 0.405 216 F N 1.142 121.139 119.950 0.079 0.000 2.091 216 F HA -0.269 4.242 4.527 -0.026 0.000 0.299 216 F C 2.585 178.439 175.800 0.090 0.000 1.103 216 F CA 1.248 59.307 58.000 0.098 0.000 1.228 216 F CB -0.383 38.713 39.000 0.160 0.000 0.984 216 F HN 0.091 nan 8.300 nan 0.000 0.477 217 E N -0.058 120.322 120.200 0.299 0.000 2.204 217 E HA -0.163 4.172 4.350 -0.025 0.000 0.194 217 E C 2.133 178.807 176.600 0.123 0.000 0.989 217 E CA 1.249 57.762 56.400 0.188 0.000 0.824 217 E CB -0.139 29.666 29.700 0.175 0.000 0.756 217 E HN 0.336 nan 8.360 nan 0.000 0.477 218 S N 0.481 116.246 115.700 0.108 0.000 2.515 218 S HA -0.046 4.408 4.470 -0.025 0.000 0.231 218 S C 1.471 176.116 174.600 0.074 0.000 0.987 218 S CA 0.552 58.795 58.200 0.072 0.000 0.936 218 S CB 0.144 63.373 63.200 0.049 0.000 0.766 218 S HN 0.103 nan 8.310 nan 0.000 0.528 219 E N 0.640 120.902 120.200 0.104 0.000 2.481 219 E HA 0.233 4.568 4.350 -0.025 0.000 0.198 219 E C 1.230 177.877 176.600 0.077 0.000 1.027 219 E CA 0.473 56.929 56.400 0.093 0.000 0.900 219 E CB 0.311 30.088 29.700 0.127 0.000 0.993 219 E HN 0.685 nan 8.360 nan 0.000 0.482 220 G N 1.941 110.788 108.800 0.078 0.000 2.136 220 G HA2 -0.278 3.667 3.960 -0.025 0.000 0.242 220 G HA3 -0.278 3.667 3.960 -0.025 0.000 0.242 220 G C 0.063 174.989 174.900 0.042 0.000 0.989 220 G CA 0.413 45.545 45.100 0.054 0.000 0.682 220 G HN 0.243 nan 8.290 nan 0.000 0.522 221 L N 1.729 122.990 121.223 0.062 0.000 2.380 221 L HA 0.722 5.047 4.340 -0.025 0.000 0.273 221 L C 0.912 177.776 176.870 -0.009 0.000 1.138 221 L CA 0.214 55.064 54.840 0.016 0.000 0.832 221 L CB 1.406 43.468 42.059 0.004 0.000 1.124 221 L HN 0.384 nan 8.230 nan 0.000 0.454 222 S N 5.336 121.002 115.700 -0.056 0.000 2.548 222 S HA 0.341 4.796 4.470 -0.025 0.000 0.277 222 S C -1.669 172.818 174.600 -0.188 0.000 1.315 222 S CA -0.907 57.236 58.200 -0.095 0.000 1.050 222 S CB 0.870 64.021 63.200 -0.082 0.000 0.918 222 S HN 0.653 nan 8.310 nan 0.000 0.497 223 P HA -0.085 nan 4.420 nan 0.000 0.219 223 P C 1.341 178.350 177.300 -0.484 0.000 1.146 223 P CA 1.103 63.717 63.100 -0.811 0.000 0.808 223 P CB -0.061 30.924 31.700 -1.190 0.000 0.779 224 S N -1.607 113.943 115.700 -0.250 0.000 2.595 224 S HA -0.026 4.429 4.470 -0.025 0.000 0.235 224 S C 1.613 176.213 174.600 0.001 0.000 0.974 224 S CA 0.581 58.722 58.200 -0.098 0.000 0.942 224 S CB -0.627 62.537 63.200 -0.060 0.000 0.766 224 S HN 0.031 nan 8.310 nan 0.000 0.536 225 R N 0.604 121.074 120.500 -0.051 0.000 2.362 225 R HA 0.400 4.725 4.340 -0.025 0.000 0.227 225 R C -0.618 175.716 176.300 0.058 0.000 0.905 225 R CA 0.071 56.153 56.100 -0.031 0.000 1.067 225 R CB 0.501 30.728 30.300 -0.121 0.000 1.078 225 R HN 0.341 nan 8.270 nan 0.000 0.516 226 V N 0.489 120.476 119.914 0.122 0.000 2.588 226 V HA 0.247 4.352 4.120 -0.025 0.000 0.304 226 V C -0.460 175.786 176.094 0.252 0.000 1.042 226 V CA -1.237 61.176 62.300 0.188 0.000 0.877 226 V CB 2.471 34.372 31.823 0.130 0.000 0.996 226 V HN 0.105 nan 8.190 nan 0.000 0.425 227 C N 7.022 126.443 119.300 0.201 0.000 2.281 227 C HA 0.591 5.036 4.460 -0.025 0.000 0.325 227 C C -0.129 174.901 174.990 0.066 0.000 1.282 227 C CA -0.627 58.368 59.018 -0.037 0.000 1.640 227 C CB -0.437 27.115 27.740 -0.314 0.000 2.288 227 C HN 0.698 nan 8.230 nan 0.000 0.507 228 I N 6.810 127.404 120.570 0.040 0.000 2.294 228 I HA 0.275 4.429 4.170 -0.025 0.000 0.295 228 I C 1.285 177.389 176.117 -0.022 0.000 1.098 228 I CA 0.484 61.799 61.300 0.026 0.000 1.277 228 I CB -0.014 37.954 38.000 -0.053 0.000 1.434 228 I HN 0.913 nan 8.210 nan 0.000 0.498 229 G N 4.765 113.547 108.800 -0.030 0.000 2.616 229 G HA2 0.189 4.134 3.960 -0.025 0.000 0.268 229 G HA3 0.189 4.134 3.960 -0.025 0.000 0.268 229 G C 0.336 175.151 174.900 -0.140 0.000 1.213 229 G CA -0.175 44.849 45.100 -0.126 0.000 0.926 229 G HN 0.777 nan 8.290 nan 0.000 0.523 230 H N -1.062 117.932 119.070 -0.126 0.000 2.731 230 H HA -0.156 4.382 4.556 -0.030 0.000 0.305 230 H C 1.965 177.248 175.328 -0.074 0.000 1.132 230 H CA 0.477 56.422 56.048 -0.172 0.000 1.148 230 H CB -1.784 27.814 29.762 -0.272 0.000 1.379 230 H HN 0.328 nan 8.280 nan 0.000 0.398 231 S N 0.071 115.805 115.700 0.056 0.000 2.474 231 S HA -0.095 4.360 4.470 -0.025 0.000 0.235 231 S C 1.637 176.277 174.600 0.066 0.000 0.997 231 S CA 0.991 59.226 58.200 0.059 0.000 0.949 231 S CB 0.079 63.259 63.200 -0.033 0.000 0.766 231 S HN 0.695 nan 8.310 nan 0.000 0.517 232 D N 0.435 120.861 120.400 0.042 0.000 2.349 232 D HA -0.017 4.608 4.640 -0.025 0.000 0.224 232 D C 0.283 176.603 176.300 0.033 0.000 1.029 232 D CA 0.222 54.247 54.000 0.042 0.000 0.879 232 D CB -0.227 40.597 40.800 0.040 0.000 0.906 232 D HN 0.111 nan 8.370 nan 0.000 0.528 233 D N 0.042 120.460 120.400 0.030 0.000 2.349 233 D HA 0.022 4.646 4.640 -0.025 0.000 0.224 233 D C 0.095 176.415 176.300 0.033 0.000 1.029 233 D CA 0.607 54.612 54.000 0.008 0.000 0.879 233 D CB 0.435 41.225 40.800 -0.018 0.000 0.906 233 D HN 0.165 nan 8.370 nan 0.000 0.528 234 T N -1.308 113.285 114.554 0.064 0.000 2.883 234 T HA 0.188 4.522 4.350 -0.025 0.000 0.301 234 T C -0.650 174.098 174.700 0.081 0.000 1.158 234 T CA -0.722 61.419 62.100 0.068 0.000 1.007 234 T CB 1.553 70.474 68.868 0.088 0.000 1.186 234 T HN -0.292 nan 8.240 nan 0.000 0.499 235 D N 1.361 121.800 120.400 0.065 0.000 2.395 235 D HA 0.100 4.725 4.640 -0.025 0.000 0.213 235 D C -0.271 176.074 176.300 0.076 0.000 1.110 235 D CA -0.057 53.981 54.000 0.064 0.000 0.835 235 D CB 0.462 41.288 40.800 0.043 0.000 0.965 235 D HN 0.485 nan 8.370 nan 0.000 0.505 236 D N 1.731 122.192 120.400 0.103 0.000 2.383 236 D HA -0.033 4.592 4.640 -0.025 0.000 0.245 236 D C 1.196 177.582 176.300 0.144 0.000 1.263 236 D CA -0.342 53.727 54.000 0.115 0.000 0.936 236 D CB 0.789 41.658 40.800 0.114 0.000 1.053 236 D HN -0.065 nan 8.370 nan 0.000 0.507 237 L N 3.473 124.754 121.223 0.096 0.000 2.275 237 L HA -0.100 4.224 4.340 -0.025 0.000 0.215 237 L C 1.974 178.893 176.870 0.082 0.000 1.119 237 L CA 1.300 56.188 54.840 0.080 0.000 0.790 237 L CB -0.367 41.734 42.059 0.070 0.000 0.919 237 L HN 0.280 nan 8.230 nan 0.000 0.443 238 S N -1.272 114.487 115.700 0.098 0.000 2.348 238 S HA -0.270 4.184 4.470 -0.025 0.000 0.221 238 S C 1.787 176.460 174.600 0.123 0.000 1.033 238 S CA 1.711 59.968 58.200 0.095 0.000 1.010 238 S CB -0.628 62.625 63.200 0.087 0.000 0.891 238 S HN 0.701 nan 8.310 nan 0.000 0.442 239 Y N 2.223 122.522 120.300 -0.001 0.000 2.049 239 Y HA -0.224 4.328 4.550 0.002 0.000 0.277 239 Y C 2.037 177.919 175.900 -0.030 0.000 1.143 239 Y CA 1.606 59.696 58.100 -0.017 0.000 1.115 239 Y CB -0.436 38.015 38.460 -0.016 0.000 0.975 239 Y HN 0.124 nan 8.280 nan 0.000 0.487 240 L N 0.273 121.352 121.223 -0.240 0.000 2.042 240 L HA -0.243 4.081 4.340 -0.025 0.000 0.210 240 L C 2.668 179.391 176.870 -0.246 0.000 1.076 240 L CA 2.090 56.708 54.840 -0.370 0.000 0.749 240 L CB -1.270 40.679 42.059 -0.183 0.000 0.893 240 L HN 0.475 nan 8.230 nan 0.000 0.432 241 T N -2.909 111.577 114.554 -0.112 0.000 2.951 241 T HA 0.015 4.350 4.350 -0.025 0.000 0.268 241 T C 1.918 176.516 174.700 -0.170 0.000 1.073 241 T CA 0.725 62.754 62.100 -0.119 0.000 1.134 241 T CB -0.183 68.750 68.868 0.108 0.000 0.884 241 T HN 0.304 nan 8.240 nan 0.000 0.479 242 A N 1.580 124.346 122.820 -0.089 0.000 1.930 242 A HA 0.222 4.527 4.320 -0.025 0.000 0.217 242 A C 2.390 179.919 177.584 -0.092 0.000 1.175 242 A CA 1.017 53.025 52.037 -0.049 0.000 0.627 242 A CB -0.777 18.233 19.000 0.017 0.000 0.815 242 A HN 0.526 nan 8.150 nan 0.000 0.443 243 L N -0.933 120.188 121.223 -0.169 0.000 2.044 243 L HA -0.136 4.189 4.340 -0.025 0.000 0.205 243 L C 3.113 179.930 176.870 -0.090 0.000 1.075 243 L CA 1.019 55.771 54.840 -0.147 0.000 0.747 243 L CB -0.574 41.295 42.059 -0.316 0.000 0.903 243 L HN 0.424 nan 8.230 nan 0.000 0.435 244 A N 0.105 122.737 122.820 -0.313 0.000 1.933 244 A HA -0.181 4.124 4.320 -0.025 0.000 0.218 244 A C 2.490 179.743 177.584 -0.552 0.000 1.175 244 A CA 1.701 53.443 52.037 -0.493 0.000 0.628 244 A CB -0.646 17.828 19.000 -0.877 0.000 0.814 244 A HN 0.417 nan 8.150 nan 0.000 0.444 245 A N -0.204 122.298 122.820 -0.530 0.000 1.972 245 A HA -0.142 4.163 4.320 -0.025 0.000 0.219 245 A C 2.156 179.733 177.584 -0.012 0.000 1.169 245 A CA 1.427 53.376 52.037 -0.147 0.000 0.635 245 A CB -0.399 18.611 19.000 0.016 0.000 0.810 245 A HN 0.558 nan 8.150 nan 0.000 0.446 246 R N -1.628 118.878 120.500 0.010 0.000 2.276 246 R HA 0.151 4.476 4.340 -0.025 0.000 0.203 246 R C 1.311 177.606 176.300 -0.008 0.000 1.017 246 R CA 0.621 56.768 56.100 0.078 0.000 1.010 246 R CB -0.072 30.362 30.300 0.224 0.000 0.900 246 R HN 0.700 nan 8.270 nan 0.000 0.469 247 G N -0.996 107.776 108.800 -0.047 0.000 2.184 247 G HA2 -0.253 3.692 3.960 -0.025 0.000 0.206 247 G HA3 -0.253 3.692 3.960 -0.025 0.000 0.206 247 G C -0.214 174.553 174.900 -0.222 0.000 0.995 247 G CA -0.620 44.402 45.100 -0.130 0.000 0.651 247 G HN 0.188 nan 8.290 nan 0.000 0.511 248 Y N 0.157 120.418 120.300 -0.065 0.000 2.314 248 Y HA 0.611 5.149 4.550 -0.019 0.000 0.334 248 Y C 1.372 177.211 175.900 -0.102 0.000 1.266 248 Y CA -0.295 57.769 58.100 -0.061 0.000 1.391 248 Y CB 0.581 39.003 38.460 -0.063 0.000 1.306 248 Y HN 0.076 nan 8.280 nan 0.000 0.558 249 L N 3.691 124.938 121.223 0.040 0.000 2.307 249 L HA 0.323 4.648 4.340 -0.025 0.000 0.282 249 L C -0.775 176.043 176.870 -0.086 0.000 1.051 249 L CA -0.713 54.068 54.840 -0.099 0.000 0.804 249 L CB 0.908 42.781 42.059 -0.310 0.000 1.197 249 L HN 0.411 nan 8.230 nan 0.000 0.431 250 I N 2.632 123.140 120.570 -0.102 0.000 2.312 250 I HA 0.237 4.391 4.170 -0.025 0.000 0.290 250 I C 0.774 176.835 176.117 -0.093 0.000 1.008 250 I CA -0.234 61.005 61.300 -0.102 0.000 1.226 250 I CB 1.156 39.092 38.000 -0.107 0.000 1.371 250 I HN 0.569 nan 8.210 nan 0.000 0.468 251 G N 7.552 116.301 108.800 -0.085 0.000 2.448 251 G HA2 0.490 4.435 3.960 -0.025 0.000 0.309 251 G HA3 0.490 4.435 3.960 -0.025 0.000 0.309 251 G C -0.106 174.780 174.900 -0.023 0.000 1.027 251 G CA -0.416 44.647 45.100 -0.061 0.000 1.104 251 G HN 0.555 nan 8.290 nan 0.000 0.428 252 L N 3.204 124.426 121.223 -0.002 0.000 2.352 252 L HA 0.266 4.591 4.340 -0.025 0.000 0.272 252 L C 0.166 177.057 176.870 0.034 0.000 1.109 252 L CA -0.598 54.257 54.840 0.025 0.000 0.952 252 L CB 0.775 42.862 42.059 0.046 0.000 1.314 252 L HN 0.659 nan 8.230 nan 0.000 0.427 253 D N -0.580 119.823 120.400 0.005 0.000 2.433 253 D HA 0.017 4.642 4.640 -0.025 0.000 0.211 253 D C 1.097 177.353 176.300 -0.074 0.000 1.114 253 D CA -0.150 53.843 54.000 -0.012 0.000 0.837 253 D CB 0.377 41.142 40.800 -0.057 0.000 0.984 253 D HN 0.190 nan 8.370 nan 0.000 0.505 254 R N 0.693 121.120 120.500 -0.123 0.000 2.767 254 R HA 0.256 4.581 4.340 -0.025 0.000 0.377 254 R C 0.802 177.085 176.300 -0.028 0.000 1.151 254 R CA -0.312 55.614 56.100 -0.289 0.000 1.046 254 R CB 0.313 30.244 30.300 -0.614 0.000 1.404 254 R HN 0.053 nan 8.270 nan 0.000 0.580 255 I N 1.996 122.615 120.570 0.082 0.000 2.113 255 I HA -0.212 3.942 4.170 -0.025 0.000 0.242 255 I C -0.649 175.527 176.117 0.098 0.000 1.064 255 I CA 1.671 63.077 61.300 0.176 0.000 1.320 255 I CB -1.777 36.411 38.000 0.312 0.000 1.028 255 I HN 0.106 nan 8.210 nan 0.000 0.406 256 P HA -0.085 nan 4.420 nan 0.000 0.245 256 P C 0.182 177.383 177.300 -0.165 0.000 1.212 256 P CA 0.610 63.269 63.100 -0.734 0.000 0.774 256 P CB -0.494 30.224 31.700 -1.637 0.000 0.999 257 H N 0.474 119.503 119.070 -0.068 0.000 2.944 257 H HA 0.364 4.905 4.556 -0.025 0.000 0.278 257 H C 0.018 175.359 175.328 0.023 0.000 1.083 257 H CA 0.135 56.194 56.048 0.019 0.000 1.479 257 H CB 0.594 30.357 29.762 0.001 0.000 1.486 257 H HN 0.042 nan 8.280 nan 0.000 0.493 258 S N 1.903 117.662 115.700 0.099 0.000 2.563 258 S HA 0.413 4.868 4.470 -0.025 0.000 0.279 258 S C -0.098 174.542 174.600 0.066 0.000 1.155 258 S CA -0.311 57.941 58.200 0.087 0.000 0.928 258 S CB 1.158 64.420 63.200 0.103 0.000 1.107 258 S HN 0.711 nan 8.310 nan 0.000 0.462 259 A N 4.564 127.420 122.820 0.060 0.000 2.423 259 A HA 0.453 4.758 4.320 -0.025 0.000 0.246 259 A C 0.453 178.065 177.584 0.046 0.000 1.278 259 A CA -0.265 51.803 52.037 0.052 0.000 0.903 259 A CB -0.438 18.592 19.000 0.051 0.000 0.997 259 A HN 0.789 nan 8.150 nan 0.000 0.510 260 I N 0.534 121.133 120.570 0.049 0.000 2.741 260 I HA 0.156 4.311 4.170 -0.025 0.000 0.288 260 I C 1.551 177.694 176.117 0.042 0.000 1.192 260 I CA 1.722 63.046 61.300 0.041 0.000 1.426 260 I CB 0.391 38.415 38.000 0.041 0.000 1.367 260 I HN 0.510 nan 8.210 nan 0.000 0.563 261 G N 5.266 114.086 108.800 0.034 0.000 2.194 261 G HA2 -0.243 3.702 3.960 -0.025 0.000 0.236 261 G HA3 -0.243 3.702 3.960 -0.025 0.000 0.236 261 G C 0.408 175.326 174.900 0.030 0.000 0.987 261 G CA -0.183 44.936 45.100 0.032 0.000 0.635 261 G HN 0.540 nan 8.290 nan 0.000 0.520 262 L N 0.360 121.602 121.223 0.031 0.000 3.110 262 L HA 0.346 4.671 4.340 -0.025 0.000 0.266 262 L C 1.584 178.469 176.870 0.025 0.000 1.257 262 L CA -0.170 54.687 54.840 0.029 0.000 1.038 262 L CB 0.578 42.657 42.059 0.035 0.000 1.395 262 L HN 0.056 nan 8.230 nan 0.000 0.566 263 E N 0.718 120.931 120.200 0.022 0.000 2.331 263 E HA -0.226 4.109 4.350 -0.025 0.000 0.199 263 E C 1.284 177.893 176.600 0.015 0.000 1.008 263 E CA 1.414 57.826 56.400 0.019 0.000 0.843 263 E CB -0.127 29.582 29.700 0.016 0.000 0.761 263 E HN 0.647 nan 8.360 nan 0.000 0.507 264 D N -0.644 119.764 120.400 0.013 0.000 2.347 264 D HA -0.098 4.527 4.640 -0.025 0.000 0.213 264 D C 0.356 176.660 176.300 0.006 0.000 0.985 264 D CA 0.182 54.187 54.000 0.008 0.000 0.879 264 D CB -0.010 40.795 40.800 0.007 0.000 0.919 264 D HN -0.090 nan 8.370 nan 0.000 0.526 265 N N 0.356 119.063 118.700 0.011 0.000 2.546 265 N HA 0.329 5.054 4.740 -0.025 0.000 0.238 265 N C 0.675 176.194 175.510 0.015 0.000 0.984 265 N CA -0.227 52.828 53.050 0.008 0.000 0.935 265 N CB 1.367 39.862 38.487 0.014 0.000 1.122 265 N HN 0.069 nan 8.380 nan 0.000 0.510 266 A N 2.836 125.659 122.820 0.006 0.000 1.902 266 A HA -0.165 4.139 4.320 -0.025 0.000 0.217 266 A C 2.125 179.729 177.584 0.033 0.000 1.181 266 A CA 2.151 54.196 52.037 0.013 0.000 0.623 266 A CB -0.726 18.274 19.000 -0.001 0.000 0.818 266 A HN 0.749 nan 8.150 nan 0.000 0.443 267 S N 0.200 115.907 115.700 0.012 0.000 2.368 267 S HA 0.037 4.491 4.470 -0.025 0.000 0.224 267 S C 2.104 176.823 174.600 0.198 0.000 1.029 267 S CA 1.358 59.586 58.200 0.046 0.000 0.988 267 S CB -0.726 62.378 63.200 -0.159 0.000 0.838 267 S HN 0.921 nan 8.310 nan 0.000 0.462 268 A N 1.534 124.430 122.820 0.126 0.000 1.969 268 A HA 0.084 4.389 4.320 -0.025 0.000 0.218 268 A C 2.401 180.048 177.584 0.104 0.000 1.169 268 A CA 1.578 53.697 52.037 0.137 0.000 0.635 268 A CB -0.994 18.054 19.000 0.080 0.000 0.810 268 A HN 0.556 nan 8.150 nan 0.000 0.445 269 S N 0.084 115.832 115.700 0.080 0.000 2.355 269 S HA -0.001 4.454 4.470 -0.025 0.000 0.222 269 S C 2.329 176.967 174.600 0.063 0.000 1.031 269 S CA 1.067 59.303 58.200 0.060 0.000 0.993 269 S CB -0.458 62.768 63.200 0.043 0.000 0.859 269 S HN 0.783 nan 8.310 nan 0.000 0.453 270 A N 1.209 124.078 122.820 0.082 0.000 1.933 270 A HA -0.051 4.253 4.320 -0.025 0.000 0.218 270 A C 2.122 179.739 177.584 0.054 0.000 1.175 270 A CA 1.361 53.443 52.037 0.075 0.000 0.628 270 A CB -0.571 18.495 19.000 0.110 0.000 0.814 270 A HN 0.415 nan 8.150 nan 0.000 0.444 271 L N -0.662 120.597 121.223 0.059 0.000 2.068 271 L HA 0.096 4.421 4.340 -0.025 0.000 0.204 271 L C 2.065 178.949 176.870 0.022 0.000 1.076 271 L CA 1.592 56.409 54.840 -0.040 0.000 0.753 271 L CB -0.352 41.606 42.059 -0.167 0.000 0.910 271 L HN 0.360 nan 8.230 nan 0.000 0.439 272 L N -0.583 120.675 121.223 0.059 0.000 2.375 272 L HA 0.367 4.692 4.340 -0.025 0.000 0.215 272 L C 1.161 178.076 176.870 0.075 0.000 1.108 272 L CA 0.249 55.144 54.840 0.092 0.000 0.830 272 L CB -1.028 41.074 42.059 0.071 0.000 0.959 272 L HN 0.444 nan 8.230 nan 0.000 0.457 273 G N 1.431 110.261 108.800 0.050 0.000 2.781 273 G HA2 -0.255 3.690 3.960 -0.025 0.000 0.683 273 G HA3 -0.255 3.690 3.960 -0.025 0.000 0.683 273 G C 0.090 175.014 174.900 0.041 0.000 1.390 273 G CA -0.099 45.024 45.100 0.038 0.000 0.850 273 G HN 0.371 nan 8.290 nan 0.000 0.557 274 I N -2.327 118.261 120.570 0.031 0.000 3.914 274 I HA 0.474 4.629 4.170 -0.025 0.000 0.333 274 I C 0.842 176.972 176.117 0.023 0.000 1.449 274 I CA -0.571 60.745 61.300 0.028 0.000 1.135 274 I CB 0.027 38.039 38.000 0.020 0.000 1.073 274 I HN 0.315 nan 8.210 nan 0.000 0.401 275 R N 1.955 122.470 120.500 0.026 0.000 2.404 275 R HA 0.388 4.712 4.340 -0.025 0.000 0.291 275 R C 0.605 176.917 176.300 0.021 0.000 1.025 275 R CA -0.222 55.888 56.100 0.016 0.000 0.991 275 R CB 1.412 31.723 30.300 0.018 0.000 1.053 275 R HN 0.460 nan 8.270 nan 0.000 0.479 276 S N 2.570 118.259 115.700 -0.018 0.000 2.593 276 S HA 0.016 4.470 4.470 -0.025 0.000 0.269 276 S C 1.330 175.923 174.600 -0.012 0.000 1.334 276 S CA -0.832 57.338 58.200 -0.050 0.000 1.015 276 S CB 0.474 63.565 63.200 -0.183 0.000 0.912 276 S HN 0.918 nan 8.310 nan 0.000 0.541 277 W N 1.255 122.544 121.300 -0.018 0.000 2.425 277 W HA -0.108 4.536 4.660 -0.028 0.000 0.277 277 W C 1.036 177.503 176.519 -0.087 0.000 1.231 277 W CA 0.898 58.243 57.345 -0.001 0.000 1.248 277 W CB -0.945 28.581 29.460 0.111 0.000 1.117 277 W HN 0.651 nan 8.180 nan 0.000 0.568 278 Q N 1.258 120.541 119.800 -0.862 0.000 2.123 278 Q HA -0.090 4.235 4.340 -0.025 0.000 0.199 278 Q C 2.372 178.141 176.000 -0.385 0.000 0.966 278 Q CA 2.955 58.098 55.803 -1.100 0.000 0.845 278 Q CB -0.841 27.134 28.738 -1.272 0.000 0.907 278 Q HN 0.112 nan 8.270 nan 0.000 0.439 279 T N 0.559 114.983 114.554 -0.217 0.000 2.652 279 T HA -0.173 4.161 4.350 -0.025 0.000 0.267 279 T C 1.677 176.380 174.700 0.005 0.000 1.039 279 T CA 1.509 63.570 62.100 -0.065 0.000 1.153 279 T CB -0.166 68.676 68.868 -0.042 0.000 0.863 279 T HN 0.242 nan 8.240 nan 0.000 0.428 280 R N 1.069 121.588 120.500 0.032 0.000 2.080 280 R HA -0.035 4.290 4.340 -0.025 0.000 0.236 280 R C 2.855 179.224 176.300 0.115 0.000 1.137 280 R CA 1.420 57.569 56.100 0.082 0.000 0.943 280 R CB -0.660 29.708 30.300 0.114 0.000 0.846 280 R HN 0.370 nan 8.270 nan 0.000 0.431 281 A N 1.369 124.274 122.820 0.140 0.000 1.948 281 A HA -0.161 4.143 4.320 -0.025 0.000 0.220 281 A C 2.186 179.915 177.584 0.241 0.000 1.177 281 A CA 1.322 53.484 52.037 0.207 0.000 0.636 281 A CB -0.648 18.466 19.000 0.191 0.000 0.815 281 A HN 0.223 nan 8.150 nan 0.000 0.449 282 L N -0.767 120.582 121.223 0.210 0.000 2.191 282 L HA -0.163 4.162 4.340 -0.025 0.000 0.212 282 L C 2.345 179.295 176.870 0.133 0.000 1.103 282 L CA 0.742 55.707 54.840 0.208 0.000 0.769 282 L CB -0.496 41.660 42.059 0.162 0.000 0.908 282 L HN 0.413 nan 8.230 nan 0.000 0.438 283 L N -0.516 120.773 121.223 0.110 0.000 2.191 283 L HA -0.218 4.107 4.340 -0.025 0.000 0.212 283 L C 2.401 179.324 176.870 0.089 0.000 1.103 283 L CA 1.123 56.015 54.840 0.087 0.000 0.769 283 L CB -0.351 41.753 42.059 0.074 0.000 0.908 283 L HN 0.227 nan 8.230 nan 0.000 0.438 284 I N -0.008 120.628 120.570 0.110 0.000 2.179 284 I HA -0.318 3.837 4.170 -0.025 0.000 0.242 284 I C 2.714 178.884 176.117 0.088 0.000 1.088 284 I CA 1.443 62.804 61.300 0.101 0.000 1.357 284 I CB -0.325 37.750 38.000 0.125 0.000 1.051 284 I HN 0.234 nan 8.210 nan 0.000 0.409 285 K N 1.492 121.951 120.400 0.097 0.000 2.057 285 K HA -0.166 4.139 4.320 -0.025 0.000 0.206 285 K C 2.241 178.872 176.600 0.052 0.000 1.050 285 K CA 1.391 57.716 56.287 0.064 0.000 0.935 285 K CB -0.126 32.407 32.500 0.056 0.000 0.715 285 K HN 0.265 nan 8.250 nan 0.000 0.439 286 A N 1.819 124.678 122.820 0.064 0.000 1.883 286 A HA -0.163 4.141 4.320 -0.025 0.000 0.217 286 A C 2.160 179.785 177.584 0.069 0.000 1.186 286 A CA 1.583 53.655 52.037 0.059 0.000 0.624 286 A CB -0.764 18.274 19.000 0.064 0.000 0.822 286 A HN 0.348 nan 8.150 nan 0.000 0.444 287 L N -0.781 120.493 121.223 0.086 0.000 2.083 287 L HA -0.177 4.147 4.340 -0.025 0.000 0.209 287 L C 2.530 179.461 176.870 0.102 0.000 1.083 287 L CA 1.194 56.112 54.840 0.129 0.000 0.752 287 L CB -0.634 41.497 42.059 0.120 0.000 0.899 287 L HN 0.399 nan 8.230 nan 0.000 0.433 288 I N 0.006 120.612 120.570 0.060 0.000 2.179 288 I HA -0.299 3.856 4.170 -0.025 0.000 0.242 288 I C 2.172 178.281 176.117 -0.012 0.000 1.088 288 I CA 1.310 62.624 61.300 0.023 0.000 1.357 288 I CB -0.361 37.650 38.000 0.018 0.000 1.051 288 I HN 0.265 nan 8.210 nan 0.000 0.409 289 D N 0.435 120.833 120.400 -0.003 0.000 2.149 289 D HA -0.184 4.441 4.640 -0.025 0.000 0.198 289 D C 2.154 178.426 176.300 -0.046 0.000 0.990 289 D CA 1.000 54.987 54.000 -0.021 0.000 0.839 289 D CB -0.314 40.483 40.800 -0.005 0.000 0.948 289 D HN 0.342 nan 8.370 nan 0.000 0.460 290 Q N -0.513 119.269 119.800 -0.030 0.000 2.437 290 Q HA 0.017 4.342 4.340 -0.025 0.000 0.210 290 Q C 1.382 177.197 176.000 -0.309 0.000 0.972 290 Q CA 1.053 56.812 55.803 -0.072 0.000 0.903 290 Q CB 0.328 29.118 28.738 0.087 0.000 0.967 290 Q HN 0.444 nan 8.270 nan 0.000 0.486 291 G N -0.123 108.506 108.800 -0.285 0.000 2.163 291 G HA2 -0.246 3.698 3.960 -0.025 0.000 0.213 291 G HA3 -0.246 3.698 3.960 -0.025 0.000 0.213 291 G C -0.142 174.469 174.900 -0.480 0.000 0.991 291 G CA -0.149 44.715 45.100 -0.394 0.000 0.653 291 G HN 0.322 nan 8.290 nan 0.000 0.518 292 Y N 1.060 121.359 120.300 -0.002 0.000 2.867 292 Y HA 0.432 4.967 4.550 -0.025 0.000 0.351 292 Y C 2.294 178.190 175.900 -0.007 0.000 1.046 292 Y CA 0.065 58.163 58.100 -0.005 0.000 1.520 292 Y CB -0.486 37.971 38.460 -0.005 0.000 1.337 292 Y HN 0.474 nan 8.280 nan 0.000 0.525 293 M N -1.628 118.014 119.600 0.070 0.000 2.229 293 M HA -0.065 4.400 4.480 -0.025 0.000 0.264 293 M C 1.479 177.808 176.300 0.048 0.000 1.063 293 M CA 1.574 56.903 55.300 0.049 0.000 1.114 293 M CB -0.097 32.510 32.600 0.013 0.000 1.387 293 M HN -0.111 nan 8.290 nan 0.000 0.420 294 K N 0.888 121.321 120.400 0.056 0.000 2.362 294 K HA -0.051 4.254 4.320 -0.025 0.000 0.200 294 K C 1.186 177.810 176.600 0.041 0.000 1.046 294 K CA 1.080 57.393 56.287 0.044 0.000 0.952 294 K CB -0.130 32.398 32.500 0.046 0.000 0.753 294 K HN 0.533 nan 8.250 nan 0.000 0.466 295 Q N -0.100 119.737 119.800 0.062 0.000 2.198 295 Q HA 0.280 4.605 4.340 -0.025 0.000 0.209 295 Q C -0.237 175.752 176.000 -0.019 0.000 0.848 295 Q CA -0.078 55.736 55.803 0.017 0.000 0.974 295 Q CB 0.601 29.351 28.738 0.020 0.000 1.115 295 Q HN 0.153 nan 8.270 nan 0.000 0.494 296 I N 1.047 121.617 120.570 0.000 0.000 2.385 296 I HA 0.298 4.453 4.170 -0.025 0.000 0.294 296 I C -0.602 175.496 176.117 -0.033 0.000 0.988 296 I CA -0.575 60.718 61.300 -0.011 0.000 1.265 296 I CB 1.145 39.160 38.000 0.025 0.000 1.388 296 I HN -0.050 nan 8.210 nan 0.000 0.480 297 L N 6.612 127.802 121.223 -0.056 0.000 2.386 297 L HA 0.645 4.970 4.340 -0.025 0.000 0.271 297 L C -0.801 176.072 176.870 0.004 0.000 0.993 297 L CA -0.844 53.965 54.840 -0.051 0.000 0.819 297 L CB 2.285 44.246 42.059 -0.163 0.000 1.294 297 L HN 0.270 nan 8.230 nan 0.000 0.414 298 V N 1.495 121.444 119.914 0.058 0.000 2.769 298 V HA 0.769 4.873 4.120 -0.025 0.000 0.312 298 V C -0.236 175.928 176.094 0.117 0.000 1.061 298 V CA -0.267 62.088 62.300 0.092 0.000 0.931 298 V CB 2.127 34.021 31.823 0.118 0.000 1.010 298 V HN 0.865 nan 8.190 nan 0.000 0.433 299 S N 1.037 116.806 115.700 0.115 0.000 2.703 299 S HA 0.421 4.876 4.470 -0.025 0.000 0.273 299 S C -0.033 174.644 174.600 0.129 0.000 1.178 299 S CA -0.541 57.733 58.200 0.124 0.000 0.838 299 S CB 1.767 65.045 63.200 0.131 0.000 1.178 299 S HN 0.788 nan 8.310 nan 0.000 0.494 300 N N 0.725 119.514 118.700 0.149 0.000 2.397 300 N HA 0.097 4.822 4.740 -0.025 0.000 0.190 300 N C -0.711 174.989 175.510 0.316 0.000 1.099 300 N CA 0.345 53.509 53.050 0.191 0.000 0.876 300 N CB 0.104 38.682 38.487 0.151 0.000 1.143 300 N HN 0.735 nan 8.380 nan 0.000 0.468 301 D N 0.077 120.642 120.400 0.275 0.000 2.723 301 D HA -0.178 4.447 4.640 -0.025 0.000 0.236 301 D C -0.480 176.090 176.300 0.450 0.000 1.138 301 D CA 0.356 54.558 54.000 0.336 0.000 0.676 301 D CB -1.185 39.618 40.800 0.006 0.000 1.069 301 D HN 0.374 nan 8.370 nan 0.000 0.430 302 W N -0.622 120.714 121.300 0.060 0.000 2.225 302 W HA 0.532 5.174 4.660 -0.030 0.000 0.377 302 W C 0.045 176.425 176.519 -0.231 0.000 1.418 302 W CA -0.566 56.704 57.345 -0.125 0.000 1.562 302 W CB 0.623 29.947 29.460 -0.227 0.000 1.297 302 W HN 0.048 nan 8.180 nan 0.000 0.686 303 L N -0.699 120.039 121.223 -0.809 0.000 2.838 303 L HA 0.361 4.686 4.340 -0.025 0.000 0.266 303 L C -0.631 175.732 176.870 -0.845 0.000 1.040 303 L CA -0.725 53.695 54.840 -0.701 0.000 0.906 303 L CB 0.339 42.072 42.059 -0.545 0.000 1.501 303 L HN 0.296 nan 8.230 nan 0.000 0.407 304 F N -0.465 119.452 119.950 -0.055 0.000 2.717 304 F HA 0.709 5.222 4.527 -0.022 0.000 0.297 304 F C 1.150 176.972 175.800 0.037 0.000 1.113 304 F CA -0.079 57.928 58.000 0.012 0.000 1.319 304 F CB 0.976 39.995 39.000 0.032 0.000 1.097 304 F HN 0.672 nan 8.300 nan 0.000 0.595 305 G N -0.460 108.426 108.800 0.142 0.000 2.667 305 G HA2 0.515 4.460 3.960 -0.025 0.000 0.298 305 G HA3 0.515 4.460 3.960 -0.025 0.000 0.298 305 G C -2.094 173.023 174.900 0.362 0.000 1.377 305 G CA -0.382 44.896 45.100 0.297 0.000 0.964 305 G HN -0.160 nan 8.290 nan 0.000 0.493 306 F N 2.495 122.660 119.950 0.358 0.000 3.361 306 F HA 0.367 4.877 4.527 -0.029 0.000 0.390 306 F C 0.756 176.692 175.800 0.226 0.000 1.251 306 F CA -1.613 56.489 58.000 0.169 0.000 1.260 306 F CB 1.480 40.484 39.000 0.006 0.000 1.847 306 F HN 0.481 nan 8.300 nan 0.000 0.673 307 S N 0.545 116.450 115.700 0.342 0.000 2.511 307 S HA 0.006 4.461 4.470 -0.025 0.000 0.214 307 S C 1.277 175.647 174.600 -0.382 0.000 0.997 307 S CA 0.605 58.621 58.200 -0.306 0.000 0.908 307 S CB -0.188 62.395 63.200 -1.030 0.000 0.803 307 S HN 0.485 nan 8.310 nan 0.000 0.504 308 S N 0.060 115.723 115.700 -0.061 0.000 2.743 308 S HA 0.341 4.795 4.470 -0.025 0.000 0.230 308 S C -0.183 174.436 174.600 0.031 0.000 0.950 308 S CA -0.531 57.678 58.200 0.016 0.000 0.976 308 S CB -0.663 62.700 63.200 0.272 0.000 0.779 308 S HN 0.585 nan 8.310 nan 0.000 0.487 309 Y N 0.583 120.602 120.300 -0.468 0.000 3.071 309 Y HA 0.557 5.093 4.550 -0.023 0.000 0.301 309 Y C -0.326 175.368 175.900 -0.342 0.000 1.657 309 Y CA -1.790 56.029 58.100 -0.468 0.000 1.078 309 Y CB 0.778 38.727 38.460 -0.853 0.000 1.465 309 Y HN 0.117 nan 8.280 nan 0.000 0.496 310 V N 0.455 119.891 119.914 -0.797 0.000 2.963 310 V HA 0.312 4.417 4.120 -0.025 0.000 0.306 310 V C 0.081 176.015 176.094 -0.267 0.000 1.077 310 V CA -0.518 61.479 62.300 -0.504 0.000 1.124 310 V CB -0.065 31.421 31.823 -0.561 0.000 0.987 310 V HN 0.713 nan 8.190 nan 0.000 0.487 311 T N 4.002 118.462 114.554 -0.155 0.000 2.940 311 T HA 0.186 4.521 4.350 -0.025 0.000 0.309 311 T C 0.902 175.519 174.700 -0.138 0.000 1.056 311 T CA 1.121 63.161 62.100 -0.100 0.000 1.137 311 T CB -0.379 68.433 68.868 -0.093 0.000 0.976 311 T HN 1.091 nan 8.240 nan 0.000 0.547 312 N N -0.505 118.106 118.700 -0.148 0.000 2.878 312 N HA -0.187 4.538 4.740 -0.025 0.000 0.247 312 N C 0.799 176.271 175.510 -0.064 0.000 1.021 312 N CA 0.431 53.414 53.050 -0.111 0.000 0.873 312 N CB -1.127 37.299 38.487 -0.101 0.000 1.128 312 N HN 0.561 nan 8.380 nan 0.000 0.571 313 I N 0.558 121.083 120.570 -0.075 0.000 2.286 313 I HA -0.148 4.006 4.170 -0.025 0.000 0.248 313 I C 2.182 178.319 176.117 0.033 0.000 1.115 313 I CA 1.564 62.851 61.300 -0.022 0.000 1.392 313 I CB -0.149 37.816 38.000 -0.058 0.000 1.065 313 I HN 0.330 nan 8.210 nan 0.000 0.418 314 M N 0.575 120.207 119.600 0.054 0.000 2.080 314 M HA -0.248 4.217 4.480 -0.025 0.000 0.260 314 M C 1.756 178.086 176.300 0.050 0.000 1.068 314 M CA 1.982 57.326 55.300 0.073 0.000 1.109 314 M CB -0.742 31.929 32.600 0.118 0.000 1.342 314 M HN 0.250 nan 8.290 nan 0.000 0.405 315 D N -0.772 119.649 120.400 0.034 0.000 2.117 315 D HA -0.137 4.487 4.640 -0.025 0.000 0.197 315 D C 2.144 178.473 176.300 0.049 0.000 0.987 315 D CA 1.579 55.603 54.000 0.039 0.000 0.829 315 D CB -0.499 40.306 40.800 0.009 0.000 0.961 315 D HN 0.283 nan 8.370 nan 0.000 0.460 316 V N 1.021 120.956 119.914 0.035 0.000 2.261 316 V HA -0.264 3.841 4.120 -0.025 0.000 0.246 316 V C 2.533 178.668 176.094 0.068 0.000 1.047 316 V CA 1.539 63.864 62.300 0.042 0.000 1.015 316 V CB -0.433 31.410 31.823 0.032 0.000 0.642 316 V HN 0.205 nan 8.190 nan 0.000 0.446 317 M N -0.464 119.170 119.600 0.056 0.000 2.159 317 M HA -0.172 4.293 4.480 -0.025 0.000 0.263 317 M C 1.916 178.389 176.300 0.289 0.000 1.063 317 M CA 1.661 57.014 55.300 0.089 0.000 1.110 317 M CB -0.624 31.857 32.600 -0.198 0.000 1.374 317 M HN 0.297 nan 8.290 nan 0.000 0.411 318 D N 0.169 120.709 120.400 0.234 0.000 2.178 318 D HA -0.096 4.528 4.640 -0.025 0.000 0.201 318 D C 2.085 178.490 176.300 0.175 0.000 0.980 318 D CA 1.044 55.217 54.000 0.289 0.000 0.842 318 D CB -0.172 40.757 40.800 0.214 0.000 0.948 318 D HN 0.349 nan 8.370 nan 0.000 0.472 319 R N 0.172 120.745 120.500 0.122 0.000 2.073 319 R HA -0.030 4.295 4.340 -0.025 0.000 0.229 319 R C 2.381 178.725 176.300 0.073 0.000 1.120 319 R CA 0.461 56.609 56.100 0.080 0.000 0.967 319 R CB -0.314 30.023 30.300 0.061 0.000 0.862 319 R HN 0.061 nan 8.270 nan 0.000 0.436 320 V N 1.429 121.397 119.914 0.090 0.000 2.343 320 V HA -0.204 3.901 4.120 -0.025 0.000 0.247 320 V C 0.677 176.765 176.094 -0.009 0.000 1.051 320 V CA 1.538 63.875 62.300 0.061 0.000 1.036 320 V CB -0.453 31.418 31.823 0.080 0.000 0.654 320 V HN 0.361 nan 8.190 nan 0.000 0.451 321 N N -0.730 117.950 118.700 -0.035 0.000 2.727 321 N HA 0.273 4.998 4.740 -0.025 0.000 0.252 321 N C -2.178 173.206 175.510 -0.211 0.000 1.283 321 N CA -1.616 51.262 53.050 -0.286 0.000 0.782 321 N CB 1.663 39.647 38.487 -0.839 0.000 1.199 321 N HN -0.006 nan 8.380 nan 0.000 0.520 322 P HA -0.044 nan 4.420 nan 0.000 0.221 322 P C 0.344 177.612 177.300 -0.053 0.000 1.145 322 P CA 0.914 64.008 63.100 -0.011 0.000 0.795 322 P CB 0.364 32.070 31.700 0.011 0.000 0.775 323 D N -1.165 119.163 120.400 -0.119 0.000 2.312 323 D HA -0.005 4.620 4.640 -0.025 0.000 0.211 323 D C 1.680 177.853 176.300 -0.212 0.000 0.964 323 D CA 1.333 55.264 54.000 -0.114 0.000 0.877 323 D CB -0.410 40.349 40.800 -0.068 0.000 0.924 323 D HN 0.092 nan 8.370 nan 0.000 0.515 324 G N 1.472 109.955 108.800 -0.529 0.000 2.611 324 G HA2 -0.405 3.539 3.960 -0.025 0.000 0.301 324 G HA3 -0.405 3.539 3.960 -0.025 0.000 0.301 324 G C 1.023 175.530 174.900 -0.654 0.000 1.233 324 G CA 0.570 45.117 45.100 -0.921 0.000 0.993 324 G HN 0.274 nan 8.290 nan 0.000 0.553 325 M N 1.395 120.865 119.600 -0.216 0.000 2.557 325 M HA 0.157 4.622 4.480 -0.025 0.000 0.259 325 M C 2.712 178.979 176.300 -0.055 0.000 1.086 325 M CA 1.447 56.707 55.300 -0.066 0.000 1.096 325 M CB -0.126 32.512 32.600 0.064 0.000 1.424 325 M HN 0.678 nan 8.290 nan 0.000 0.488 326 A N -0.337 122.446 122.820 -0.061 0.000 2.167 326 A HA -0.081 4.224 4.320 -0.025 0.000 0.214 326 A C 1.807 179.354 177.584 -0.062 0.000 1.151 326 A CA 0.396 52.402 52.037 -0.052 0.000 0.735 326 A CB -0.814 18.160 19.000 -0.043 0.000 0.802 326 A HN 0.503 nan 8.150 nan 0.000 0.467 327 F N 0.971 120.771 119.950 -0.248 0.000 2.091 327 F HA -0.263 4.249 4.527 -0.025 0.000 0.299 327 F C 1.938 177.614 175.800 -0.207 0.000 1.103 327 F CA 1.813 59.633 58.000 -0.300 0.000 1.228 327 F CB -0.073 38.675 39.000 -0.421 0.000 0.984 327 F HN 0.184 nan 8.300 nan 0.000 0.477 328 I N 1.616 122.203 120.570 0.028 0.000 2.091 328 I HA -0.249 3.906 4.170 -0.025 0.000 0.239 328 I C -0.258 175.855 176.117 -0.006 0.000 1.061 328 I CA 2.048 63.368 61.300 0.033 0.000 1.317 328 I CB -2.978 35.125 38.000 0.172 0.000 1.031 328 I HN 0.143 nan 8.210 nan 0.000 0.401 329 P HA -0.119 nan 4.420 nan 0.000 0.217 329 P C 2.238 179.521 177.300 -0.030 0.000 1.151 329 P CA 1.523 64.701 63.100 0.131 0.000 0.828 329 P CB -0.021 31.851 31.700 0.287 0.000 0.788 330 L N -1.506 119.642 121.223 -0.124 0.000 2.131 330 L HA -0.018 4.307 4.340 -0.025 0.000 0.206 330 L C 2.794 179.492 176.870 -0.286 0.000 1.087 330 L CA 1.163 55.899 54.840 -0.174 0.000 0.767 330 L CB -0.411 41.544 42.059 -0.174 0.000 0.917 330 L HN -0.085 nan 8.230 nan 0.000 0.441 331 R N -1.139 119.032 120.500 -0.549 0.000 2.167 331 R HA 0.136 4.461 4.340 -0.025 0.000 0.195 331 R C 2.147 178.152 176.300 -0.492 0.000 1.027 331 R CA 0.580 56.245 56.100 -0.726 0.000 1.114 331 R CB -0.509 28.830 30.300 -1.601 0.000 1.075 331 R HN 0.078 nan 8.270 nan 0.000 0.538 332 V N 2.511 122.112 119.914 -0.522 0.000 2.270 332 V HA -0.182 3.923 4.120 -0.025 0.000 0.245 332 V C 2.479 178.639 176.094 0.110 0.000 1.043 332 V CA 1.467 63.721 62.300 -0.077 0.000 1.014 332 V CB -0.430 31.382 31.823 -0.018 0.000 0.645 332 V HN 0.078 nan 8.190 nan 0.000 0.447 333 I N 0.251 120.837 120.570 0.027 0.000 2.163 333 I HA -0.130 4.024 4.170 -0.025 0.000 0.243 333 I C 0.141 176.287 176.117 0.049 0.000 1.085 333 I CA 1.829 63.150 61.300 0.035 0.000 1.347 333 I CB -2.699 35.292 38.000 -0.015 0.000 1.044 333 I HN 0.345 nan 8.210 nan 0.000 0.408 334 P HA -0.169 nan 4.420 nan 0.000 0.217 334 P C 2.047 179.415 177.300 0.113 0.000 1.151 334 P CA 1.122 64.252 63.100 0.050 0.000 0.828 334 P CB -0.189 31.529 31.700 0.030 0.000 0.788 335 F N 0.437 120.425 119.950 0.064 0.000 2.095 335 F HA -0.188 4.324 4.527 -0.025 0.000 0.298 335 F C 1.860 177.707 175.800 0.078 0.000 1.104 335 F CA 1.548 59.627 58.000 0.131 0.000 1.232 335 F CB -0.798 38.394 39.000 0.321 0.000 0.987 335 F HN -0.265 nan 8.300 nan 0.000 0.475 336 L N 0.016 121.305 121.223 0.109 0.000 2.093 336 L HA -0.177 4.148 4.340 -0.025 0.000 0.208 336 L C 2.579 179.392 176.870 -0.094 0.000 1.085 336 L CA 1.367 56.189 54.840 -0.030 0.000 0.755 336 L CB -0.692 41.427 42.059 0.100 0.000 0.904 336 L HN 0.114 nan 8.230 nan 0.000 0.435 337 R N 0.902 121.373 120.500 -0.049 0.000 2.091 337 R HA -0.190 4.134 4.340 -0.025 0.000 0.238 337 R C 1.989 178.237 176.300 -0.087 0.000 1.136 337 R CA 1.692 57.759 56.100 -0.054 0.000 0.959 337 R CB -0.339 29.942 30.300 -0.032 0.000 0.856 337 R HN 0.367 nan 8.270 nan 0.000 0.437 338 E N -0.089 120.042 120.200 -0.116 0.000 2.106 338 E HA -0.115 4.220 4.350 -0.025 0.000 0.192 338 E C 1.316 177.801 176.600 -0.192 0.000 0.984 338 E CA 0.943 57.261 56.400 -0.137 0.000 0.806 338 E CB 0.067 29.688 29.700 -0.132 0.000 0.750 338 E HN 0.133 nan 8.360 nan 0.000 0.458 339 K N -0.416 119.802 120.400 -0.303 0.000 2.555 339 K HA -0.003 4.302 4.320 -0.025 0.000 0.193 339 K C 1.058 177.563 176.600 -0.157 0.000 1.032 339 K CA 0.820 56.935 56.287 -0.286 0.000 1.004 339 K CB 0.572 32.821 32.500 -0.419 0.000 0.804 339 K HN 0.337 nan 8.250 nan 0.000 0.496 340 G N 0.303 109.031 108.800 -0.121 0.000 2.179 340 G HA2 -0.232 3.713 3.960 -0.025 0.000 0.220 340 G HA3 -0.232 3.713 3.960 -0.025 0.000 0.220 340 G C 0.127 174.990 174.900 -0.060 0.000 0.990 340 G CA -0.020 45.033 45.100 -0.078 0.000 0.646 340 G HN 0.108 nan 8.290 nan 0.000 0.517 341 V N 2.574 122.451 119.914 -0.061 0.000 2.521 341 V HA 0.345 4.450 4.120 -0.025 0.000 0.286 341 V C -1.347 174.725 176.094 -0.037 0.000 1.034 341 V CA -0.978 61.298 62.300 -0.039 0.000 1.045 341 V CB 1.000 32.808 31.823 -0.024 0.000 0.974 341 V HN 0.149 nan 8.190 nan 0.000 0.480 342 P HA 0.057 nan 4.420 nan 0.000 0.266 342 P C 0.486 177.765 177.300 -0.035 0.000 1.195 342 P CA -0.020 63.061 63.100 -0.033 0.000 0.768 342 P CB 0.600 32.282 31.700 -0.030 0.000 0.838 343 Q N 2.658 122.436 119.800 -0.037 0.000 2.124 343 Q HA -0.239 4.086 4.340 -0.025 0.000 0.202 343 Q C 1.839 177.810 176.000 -0.048 0.000 0.977 343 Q CA 1.802 57.579 55.803 -0.044 0.000 0.850 343 Q CB -0.534 28.179 28.738 -0.042 0.000 0.901 343 Q HN 0.512 nan 8.270 nan 0.000 0.429 344 E N -1.328 118.848 120.200 -0.040 0.000 2.085 344 E HA -0.196 4.139 4.350 -0.025 0.000 0.194 344 E C 1.512 178.089 176.600 -0.038 0.000 0.994 344 E CA 1.693 58.071 56.400 -0.037 0.000 0.801 344 E CB 0.018 29.701 29.700 -0.029 0.000 0.743 344 E HN 0.437 nan 8.360 nan 0.000 0.453 345 T N 1.168 115.702 114.554 -0.034 0.000 2.777 345 T HA -0.099 4.236 4.350 -0.025 0.000 0.266 345 T C 1.875 176.554 174.700 -0.034 0.000 1.040 345 T CA 0.895 62.978 62.100 -0.028 0.000 1.141 345 T CB -0.123 68.731 68.868 -0.022 0.000 0.868 345 T HN 0.148 nan 8.240 nan 0.000 0.444 346 L N 0.739 121.934 121.223 -0.046 0.000 2.131 346 L HA -0.043 4.282 4.340 -0.025 0.000 0.210 346 L C 3.001 179.807 176.870 -0.107 0.000 1.092 346 L CA 1.010 55.811 54.840 -0.064 0.000 0.759 346 L CB -0.646 41.371 42.059 -0.070 0.000 0.903 346 L HN 0.238 nan 8.230 nan 0.000 0.435 347 A N 0.427 123.184 122.820 -0.105 0.000 1.898 347 A HA -0.081 4.224 4.320 -0.025 0.000 0.216 347 A C 2.434 179.970 177.584 -0.080 0.000 1.181 347 A CA 1.548 53.511 52.037 -0.123 0.000 0.620 347 A CB -1.186 17.759 19.000 -0.091 0.000 0.819 347 A HN 0.413 nan 8.150 nan 0.000 0.442 348 G N 0.149 108.920 108.800 -0.049 0.000 2.446 348 G HA2 -0.232 3.713 3.960 -0.025 0.000 0.217 348 G HA3 -0.232 3.713 3.960 -0.025 0.000 0.217 348 G C 1.540 176.431 174.900 -0.015 0.000 1.168 348 G CA 1.217 46.303 45.100 -0.024 0.000 0.771 348 G HN 0.471 nan 8.290 nan 0.000 0.551 349 I N 1.287 121.845 120.570 -0.020 0.000 2.202 349 I HA -0.154 4.001 4.170 -0.025 0.000 0.242 349 I C 3.131 179.254 176.117 0.010 0.000 1.091 349 I CA 1.794 63.093 61.300 -0.002 0.000 1.368 349 I CB -0.334 37.668 38.000 0.004 0.000 1.058 349 I HN 0.357 nan 8.210 nan 0.000 0.410 350 T N -2.715 111.816 114.554 -0.038 0.000 3.067 350 T HA 0.077 4.412 4.350 -0.025 0.000 0.261 350 T C 1.429 176.172 174.700 0.073 0.000 1.110 350 T CA 0.561 62.660 62.100 -0.002 0.000 1.113 350 T CB 0.070 68.715 68.868 -0.372 0.000 0.917 350 T HN 0.129 nan 8.240 nan 0.000 0.499 351 V N 0.690 120.610 119.914 0.011 0.000 2.950 351 V HA 0.051 4.156 4.120 -0.025 0.000 0.231 351 V C 2.808 178.934 176.094 0.054 0.000 1.205 351 V CA 1.116 63.449 62.300 0.054 0.000 1.239 351 V CB -0.377 31.454 31.823 0.013 0.000 1.050 351 V HN 0.373 nan 8.190 nan 0.000 0.498 352 T N 1.214 115.784 114.554 0.027 0.000 2.674 352 T HA -0.163 4.172 4.350 -0.025 0.000 0.265 352 T C 1.801 176.529 174.700 0.047 0.000 1.039 352 T CA 1.937 64.055 62.100 0.031 0.000 1.150 352 T CB -0.386 68.492 68.868 0.016 0.000 0.864 352 T HN 0.342 nan 8.240 nan 0.000 0.427 353 N N 1.729 120.455 118.700 0.043 0.000 2.036 353 N HA -0.073 4.651 4.740 -0.025 0.000 0.195 353 N C -0.903 174.664 175.510 0.095 0.000 1.037 353 N CA 1.411 54.491 53.050 0.050 0.000 0.855 353 N CB -1.640 36.858 38.487 0.020 0.000 1.033 353 N HN 0.332 nan 8.380 nan 0.000 0.423 354 P HA -0.032 nan 4.420 nan 0.000 0.217 354 P C 1.073 178.472 177.300 0.166 0.000 1.150 354 P CA 1.512 64.715 63.100 0.171 0.000 0.832 354 P CB -0.058 31.735 31.700 0.156 0.000 0.787 355 A N -0.016 122.869 122.820 0.108 0.000 1.877 355 A HA -0.217 4.088 4.320 -0.025 0.000 0.216 355 A C 2.422 180.044 177.584 0.063 0.000 1.186 355 A CA 1.539 53.618 52.037 0.070 0.000 0.620 355 A CB -1.158 17.871 19.000 0.049 0.000 0.822 355 A HN 0.020 nan 8.150 nan 0.000 0.443 356 R N -1.728 118.819 120.500 0.079 0.000 2.081 356 R HA -0.149 4.175 4.340 -0.025 0.000 0.235 356 R C 1.989 178.356 176.300 0.110 0.000 1.131 356 R CA 1.796 57.939 56.100 0.071 0.000 0.960 356 R CB -0.470 29.871 30.300 0.068 0.000 0.856 356 R HN 0.477 nan 8.270 nan 0.000 0.436 357 F N 1.542 121.482 119.950 -0.017 0.000 2.051 357 F HA -0.160 4.353 4.527 -0.023 0.000 0.296 357 F C 1.895 177.674 175.800 -0.036 0.000 1.122 357 F CA 1.590 59.574 58.000 -0.027 0.000 1.201 357 F CB -0.541 38.451 39.000 -0.015 0.000 0.978 357 F HN -0.027 nan 8.300 nan 0.000 0.472 358 L N -0.275 120.905 121.223 -0.072 0.000 2.291 358 L HA -0.076 4.249 4.340 -0.025 0.000 0.214 358 L C 1.017 177.789 176.870 -0.164 0.000 1.120 358 L CA 0.276 54.988 54.840 -0.214 0.000 0.799 358 L CB -0.871 41.143 42.059 -0.075 0.000 0.925 358 L HN -0.058 nan 8.230 nan 0.000 0.446 359 S N 0.703 116.347 115.700 -0.093 0.000 2.525 359 S HA 0.100 4.555 4.470 -0.025 0.000 0.285 359 S C -2.122 172.413 174.600 -0.108 0.000 1.283 359 S CA -0.871 57.281 58.200 -0.081 0.000 1.072 359 S CB 0.330 63.503 63.200 -0.046 0.000 0.867 359 S HN -0.036 nan 8.310 nan 0.000 0.492 360 P HA 0.112 nan 4.420 nan 0.000 0.262 360 P C -0.811 176.439 177.300 -0.084 0.000 1.199 360 P CA 0.237 63.273 63.100 -0.107 0.000 0.763 360 P CB 0.306 31.953 31.700 -0.088 0.000 0.790 361 T N 4.681 119.181 114.554 -0.090 0.000 2.890 361 T HA 0.406 4.741 4.350 -0.025 0.000 0.295 361 T C -0.109 174.554 174.700 -0.062 0.000 0.993 361 T CA -0.589 61.471 62.100 -0.067 0.000 0.979 361 T CB 0.454 69.286 68.868 -0.061 0.000 0.967 361 T HN 0.094 nan 8.240 nan 0.000 0.441 362 L N 2.454 123.648 121.223 -0.048 0.000 2.350 362 L HA 0.537 4.862 4.340 -0.025 0.000 0.275 362 L C 1.042 177.891 176.870 -0.034 0.000 1.099 362 L CA -1.028 53.788 54.840 -0.040 0.000 0.808 362 L CB 0.856 42.896 42.059 -0.032 0.000 1.149 362 L HN 0.435 nan 8.230 nan 0.000 0.442 363 R N 1.506 121.987 120.500 -0.031 0.000 2.694 363 R HA 0.339 4.664 4.340 -0.025 0.000 0.268 363 R C -0.142 176.147 176.300 -0.019 0.000 1.061 363 R CA -0.385 55.700 56.100 -0.025 0.000 1.133 363 R CB 0.862 31.149 30.300 -0.022 0.000 1.020 363 R HN 0.778 nan 8.270 nan 0.000 0.475 364 A N 2.824 125.634 122.820 -0.016 0.000 2.520 364 A HA 0.126 4.431 4.320 -0.025 0.000 0.245 364 A C 0.213 177.792 177.584 -0.009 0.000 1.072 364 A CA 0.069 52.098 52.037 -0.012 0.000 0.761 364 A CB 0.092 19.086 19.000 -0.010 0.000 1.004 364 A HN 0.862 nan 8.150 nan 0.000 0.499 365 S N 0.000 115.695 115.700 -0.008 0.000 2.498 365 S HA 0.000 4.455 4.470 -0.025 0.000 0.327 365 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 365 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 365 S HN 0.000 nan 8.310 nan 0.000 0.517