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 1e81_1_E DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQQKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.681 174.600 0.135 0.000 1.055 -2 S CA 0.000 58.245 58.200 0.074 0.000 1.107 -2 S CB 0.000 63.234 63.200 0.056 0.000 0.593 -1 T N -1.325 113.318 114.554 0.148 0.000 2.841 -1 T HA 0.942 5.280 4.350 -0.021 0.000 0.296 -1 T C -0.024 174.852 174.700 0.293 0.000 1.166 -1 T CA -0.472 61.788 62.100 0.268 0.000 1.007 -1 T CB 1.246 70.227 68.868 0.188 0.000 1.253 -1 T HN 1.975 nan 8.240 nan 0.000 0.511 0 G N -0.558 108.522 108.800 0.467 0.000 2.746 0 G HA2 0.581 4.528 3.960 -0.021 0.000 0.297 0 G HA3 0.581 4.528 3.960 -0.021 0.000 0.297 0 G C -1.503 173.731 174.900 0.556 0.000 1.426 0 G CA -0.695 44.671 45.100 0.443 0.000 0.989 0 G HN 0.872 nan 8.290 nan 0.000 0.520 1 S N -0.404 115.541 115.700 0.409 0.000 2.776 1 S HA 0.753 5.210 4.470 -0.021 0.000 0.284 1 S C -0.354 174.399 174.600 0.254 0.000 1.160 1 S CA -0.054 58.364 58.200 0.364 0.000 1.051 1 S CB 0.813 64.228 63.200 0.359 0.000 1.037 1 S HN 1.671 nan 8.310 nan 0.000 0.485 2 A N 3.659 126.628 122.820 0.248 0.000 2.355 2 A HA 0.753 5.060 4.320 -0.021 0.000 0.317 2 A C 0.011 177.647 177.584 0.086 0.000 1.094 2 A CA -0.622 51.505 52.037 0.149 0.000 0.764 2 A CB 1.188 20.271 19.000 0.138 0.000 1.230 2 A HN 0.628 nan 8.150 nan 0.000 0.448 3 T N 1.988 116.567 114.554 0.042 0.000 2.851 3 T HA 0.391 4.729 4.350 -0.021 0.000 0.298 3 T C 0.324 175.013 174.700 -0.019 0.000 0.977 3 T CA 0.577 62.682 62.100 0.010 0.000 1.126 3 T CB 0.624 69.500 68.868 0.015 0.000 0.916 3 T HN 0.665 nan 8.240 nan 0.000 0.529 4 T N 3.236 117.770 114.554 -0.034 0.000 2.794 4 T HA 0.509 4.846 4.350 -0.021 0.000 0.280 4 T C -0.423 174.326 174.700 0.081 0.000 0.987 4 T CA -0.523 61.573 62.100 -0.007 0.000 0.993 4 T CB 0.558 69.405 68.868 -0.034 0.000 0.939 4 T HN 0.570 nan 8.240 nan 0.000 0.449 5 T N 7.593 122.206 114.554 0.099 0.000 2.807 5 T HA 0.530 4.867 4.350 -0.021 0.000 0.279 5 T C -2.691 172.033 174.700 0.040 0.000 0.993 5 T CA -1.324 60.824 62.100 0.081 0.000 0.970 5 T CB 1.665 70.539 68.868 0.009 0.000 0.950 5 T HN 0.374 nan 8.240 nan 0.000 0.441 6 P HA 0.172 nan 4.420 nan 0.000 0.268 6 P C 1.110 178.281 177.300 -0.215 0.000 1.205 6 P CA -0.366 62.502 63.100 -0.387 0.000 0.771 6 P CB 0.334 31.810 31.700 -0.374 0.000 0.858 7 I N -0.380 120.063 120.570 -0.211 0.000 2.928 7 I HA 0.041 4.198 4.170 -0.021 0.000 0.266 7 I C -0.099 175.950 176.117 -0.113 0.000 1.234 7 I CA 0.751 61.980 61.300 -0.119 0.000 1.483 7 I CB -0.374 37.578 38.000 -0.080 0.000 1.097 7 I HN 0.206 nan 8.210 nan 0.000 0.455 8 D N -0.415 119.899 120.400 -0.143 0.000 2.677 8 D HA 0.132 4.759 4.640 -0.021 0.000 0.298 8 D C 0.481 176.675 176.300 -0.176 0.000 1.250 8 D CA -0.054 53.869 54.000 -0.129 0.000 0.888 8 D CB 0.785 41.531 40.800 -0.090 0.000 1.397 8 D HN -0.052 nan 8.370 nan 0.000 0.461 9 S N -0.981 114.601 115.700 -0.196 0.000 2.603 9 S HA 0.001 4.458 4.470 -0.021 0.000 0.229 9 S C 1.287 175.659 174.600 -0.381 0.000 0.972 9 S CA 0.220 58.224 58.200 -0.327 0.000 0.935 9 S CB -0.558 62.460 63.200 -0.303 0.000 0.769 9 S HN 0.496 nan 8.310 nan 0.000 0.536 10 L N 0.426 121.532 121.223 -0.194 0.000 2.616 10 L HA 0.220 4.547 4.340 -0.021 0.000 0.229 10 L C -0.209 176.610 176.870 -0.085 0.000 1.110 10 L CA 0.004 54.765 54.840 -0.132 0.000 0.884 10 L CB -0.240 41.813 42.059 -0.010 0.000 1.115 10 L HN 0.124 nan 8.230 nan 0.000 0.481 11 D N 0.246 120.583 120.400 -0.104 0.000 2.800 11 D HA -0.208 4.420 4.640 -0.021 0.000 0.232 11 D C 0.768 177.062 176.300 -0.010 0.000 1.137 11 D CA 0.712 54.610 54.000 -0.170 0.000 0.718 11 D CB -0.823 39.958 40.800 -0.032 0.000 1.084 11 D HN 0.263 nan 8.370 nan 0.000 0.432 12 D N -0.656 119.769 120.400 0.042 0.000 2.178 12 D HA 0.041 4.668 4.640 -0.021 0.000 0.201 12 D C 1.038 177.388 176.300 0.082 0.000 0.980 12 D CA 1.829 55.920 54.000 0.150 0.000 0.842 12 D CB 0.283 41.139 40.800 0.094 0.000 0.948 12 D HN 0.563 nan 8.370 nan 0.000 0.472 13 A N -1.099 121.677 122.820 -0.074 0.000 2.601 13 A HA 0.551 4.858 4.320 -0.021 0.000 0.291 13 A C -1.913 175.531 177.584 -0.234 0.000 1.075 13 A CA -0.713 51.315 52.037 -0.015 0.000 0.671 13 A CB 0.777 19.808 19.000 0.051 0.000 1.277 13 A HN -0.017 nan 8.150 nan 0.000 0.417 14 Y N -0.063 120.278 120.300 0.069 0.000 2.409 14 Y HA 0.650 5.187 4.550 -0.022 0.000 0.343 14 Y C 0.228 176.132 175.900 0.006 0.000 0.973 14 Y CA -0.633 57.489 58.100 0.036 0.000 1.064 14 Y CB 1.802 40.293 38.460 0.052 0.000 1.207 14 Y HN 0.699 nan 8.280 nan 0.000 0.452 15 I N -0.280 120.342 120.570 0.086 0.000 2.530 15 I HA 0.837 4.994 4.170 -0.021 0.000 0.297 15 I C -0.744 175.328 176.117 -0.075 0.000 1.011 15 I CA -0.719 60.580 61.300 -0.003 0.000 1.107 15 I CB 2.185 40.173 38.000 -0.019 0.000 1.285 15 I HN 0.438 nan 8.210 nan 0.000 0.436 16 T N 4.940 119.376 114.554 -0.197 0.000 2.841 16 T HA 0.450 4.787 4.350 -0.021 0.000 0.285 16 T C -2.743 171.855 174.700 -0.170 0.000 0.991 16 T CA -1.309 60.611 62.100 -0.300 0.000 0.966 16 T CB 1.652 69.988 68.868 -0.887 0.000 0.962 16 T HN 0.469 nan 8.240 nan 0.000 0.438 17 P HA 0.302 nan 4.420 nan 0.000 0.267 17 P C -0.957 176.317 177.300 -0.043 0.000 1.205 17 P CA -0.250 62.818 63.100 -0.053 0.000 0.765 17 P CB 0.651 32.331 31.700 -0.032 0.000 0.828 18 V N 4.325 124.212 119.914 -0.045 0.000 2.638 18 V HA 0.222 4.329 4.120 -0.021 0.000 0.306 18 V C -0.144 175.908 176.094 -0.071 0.000 1.052 18 V CA -0.667 61.590 62.300 -0.072 0.000 0.885 18 V CB 2.011 33.769 31.823 -0.110 0.000 0.999 18 V HN 0.355 nan 8.190 nan 0.000 0.424 19 Q N 4.036 123.798 119.800 -0.065 0.000 2.296 19 Q HA 0.655 4.982 4.340 -0.021 0.000 0.257 19 Q C -0.829 175.138 176.000 -0.056 0.000 0.942 19 Q CA 0.269 56.049 55.803 -0.038 0.000 0.939 19 Q CB 1.420 30.150 28.738 -0.013 0.000 1.198 19 Q HN 0.634 nan 8.270 nan 0.000 0.429 20 I N 2.015 122.560 120.570 -0.042 0.000 2.466 20 I HA 0.742 4.899 4.170 -0.021 0.000 0.289 20 I C 0.457 176.605 176.117 0.052 0.000 1.026 20 I CA -0.665 60.594 61.300 -0.069 0.000 1.078 20 I CB 1.676 39.534 38.000 -0.237 0.000 1.249 20 I HN 0.708 nan 8.210 nan 0.000 0.429 21 G N 4.450 113.290 108.800 0.065 0.000 2.728 21 G HA2 -0.103 3.844 3.960 -0.021 0.000 0.294 21 G HA3 -0.103 3.844 3.960 -0.021 0.000 0.294 21 G C -0.642 174.300 174.900 0.071 0.000 1.342 21 G CA -0.704 44.469 45.100 0.122 0.000 0.866 21 G HN 0.660 nan 8.290 nan 0.000 0.534 22 T N 2.027 116.618 114.554 0.062 0.000 3.031 22 T HA 0.649 4.986 4.350 -0.021 0.000 0.305 22 T C -2.646 172.071 174.700 0.029 0.000 0.985 22 T CA -0.640 61.483 62.100 0.039 0.000 1.008 22 T CB 2.693 71.581 68.868 0.034 0.000 1.005 22 T HN 0.645 nan 8.240 nan 0.000 0.444 23 P HA 0.365 nan 4.420 nan 0.000 0.273 23 P C -0.214 177.105 177.300 0.033 0.000 1.250 23 P CA -0.554 62.560 63.100 0.023 0.000 0.793 23 P CB 0.365 32.074 31.700 0.016 0.000 1.011 24 A N 1.610 124.447 122.820 0.030 0.000 2.546 24 A HA 0.015 4.323 4.320 -0.021 0.000 0.243 24 A C 0.200 177.807 177.584 0.039 0.000 1.063 24 A CA 0.312 52.368 52.037 0.032 0.000 0.757 24 A CB -0.699 18.314 19.000 0.021 0.000 0.991 24 A HN 0.489 nan 8.150 nan 0.000 0.503 25 Q N 1.859 121.694 119.800 0.059 0.000 2.394 25 Q HA 0.287 4.614 4.340 -0.021 0.000 0.259 25 Q C -0.801 175.226 176.000 0.045 0.000 1.021 25 Q CA -0.236 55.609 55.803 0.069 0.000 0.805 25 Q CB 1.470 30.294 28.738 0.143 0.000 1.226 25 Q HN 0.735 nan 8.270 nan 0.000 0.476 26 T N 3.524 118.092 114.554 0.023 0.000 2.761 26 T HA 0.355 4.692 4.350 -0.021 0.000 0.296 26 T C -0.390 174.311 174.700 0.002 0.000 0.934 26 T CA -0.189 61.913 62.100 0.003 0.000 1.091 26 T CB 0.196 69.063 68.868 -0.002 0.000 0.896 26 T HN 0.238 nan 8.240 nan 0.000 0.515 27 L N 4.225 125.439 121.223 -0.015 0.000 2.365 27 L HA 0.428 4.755 4.340 -0.021 0.000 0.273 27 L C 0.041 176.888 176.870 -0.038 0.000 1.000 27 L CA -0.723 54.105 54.840 -0.020 0.000 0.819 27 L CB 1.678 43.724 42.059 -0.023 0.000 1.284 27 L HN 0.459 nan 8.230 nan 0.000 0.418 28 N N 4.399 123.076 118.700 -0.037 0.000 2.415 28 N HA 0.396 5.123 4.740 -0.021 0.000 0.246 28 N C -0.926 174.556 175.510 -0.047 0.000 1.078 28 N CA -0.058 52.966 53.050 -0.044 0.000 0.942 28 N CB 0.737 39.199 38.487 -0.040 0.000 1.140 28 N HN 0.403 nan 8.380 nan 0.000 0.501 29 L N 0.557 121.757 121.223 -0.038 0.000 2.334 29 L HA 0.362 4.689 4.340 -0.021 0.000 0.272 29 L C 0.430 177.323 176.870 0.039 0.000 1.020 29 L CA -0.971 53.854 54.840 -0.025 0.000 0.812 29 L CB 1.373 43.428 42.059 -0.006 0.000 1.264 29 L HN 0.267 nan 8.230 nan 0.000 0.439 30 D N 1.872 122.292 120.400 0.035 0.000 2.380 30 D HA 0.167 4.795 4.640 -0.021 0.000 0.230 30 D C -0.613 175.806 176.300 0.198 0.000 1.154 30 D CA -0.351 53.711 54.000 0.102 0.000 0.859 30 D CB 0.379 41.220 40.800 0.069 0.000 1.045 30 D HN -0.004 nan 8.370 nan 0.000 0.495 31 F N 2.598 122.465 119.950 -0.138 0.000 2.533 31 F HA 0.140 4.655 4.527 -0.021 0.000 0.378 31 F C 0.932 176.650 175.800 -0.136 0.000 1.070 31 F CA -0.529 57.301 58.000 -0.282 0.000 1.172 31 F CB 0.259 38.836 39.000 -0.705 0.000 1.085 31 F HN 0.250 nan 8.300 nan 0.000 0.552 32 D N 2.014 122.422 120.400 0.014 0.000 2.462 32 D HA 0.151 4.778 4.640 -0.021 0.000 0.245 32 D C 0.784 177.135 176.300 0.085 0.000 1.122 32 D CA -0.346 53.713 54.000 0.098 0.000 0.864 32 D CB 0.931 41.825 40.800 0.156 0.000 1.098 32 D HN 0.504 nan 8.370 nan 0.000 0.541 33 T N 0.039 114.657 114.554 0.106 0.000 3.194 33 T HA 0.183 4.521 4.350 -0.021 0.000 0.251 33 T C 1.408 176.361 174.700 0.422 0.000 1.132 33 T CA 0.179 62.382 62.100 0.171 0.000 1.028 33 T CB 0.194 69.053 68.868 -0.014 0.000 0.976 33 T HN 0.299 nan 8.240 nan 0.000 0.535 34 G N 0.781 109.812 108.800 0.385 0.000 3.159 34 G HA2 0.404 4.351 3.960 -0.021 0.000 0.232 34 G HA3 0.404 4.351 3.960 -0.021 0.000 0.232 34 G C 0.372 175.606 174.900 0.557 0.000 1.116 34 G CA 0.147 45.541 45.100 0.490 0.000 0.767 34 G HN 0.735 nan 8.290 nan 0.000 0.547 35 S N -1.573 114.375 115.700 0.414 0.000 2.661 35 S HA 0.671 5.128 4.470 -0.021 0.000 0.285 35 S C -0.146 174.589 174.600 0.224 0.000 1.138 35 S CA -0.427 57.984 58.200 0.353 0.000 0.855 35 S CB 2.039 65.510 63.200 0.452 0.000 1.136 35 S HN -0.101 nan 8.310 nan 0.000 0.484 36 S N 0.171 115.968 115.700 0.162 0.000 2.855 36 S HA 0.382 4.840 4.470 -0.021 0.000 0.249 36 S C -1.319 173.314 174.600 0.055 0.000 1.033 36 S CA -0.418 57.838 58.200 0.093 0.000 1.038 36 S CB -0.139 63.107 63.200 0.076 0.000 0.960 36 S HN 0.706 nan 8.310 nan 0.000 0.548 37 D N 1.466 121.915 120.400 0.082 0.000 2.256 37 D HA 0.383 5.010 4.640 -0.021 0.000 0.246 37 D C -0.803 175.477 176.300 -0.034 0.000 1.042 37 D CA -0.321 53.693 54.000 0.023 0.000 0.841 37 D CB 1.486 42.331 40.800 0.075 0.000 1.223 37 D HN 0.081 nan 8.370 nan 0.000 0.470 38 L N 4.660 125.796 121.223 -0.145 0.000 2.417 38 L HA 0.384 4.711 4.340 -0.021 0.000 0.258 38 L C -1.009 175.698 176.870 -0.272 0.000 1.088 38 L CA -0.631 54.073 54.840 -0.226 0.000 0.975 38 L CB -0.073 41.859 42.059 -0.213 0.000 1.341 38 L HN 0.434 nan 8.230 nan 0.000 0.431 39 W N 4.945 125.994 121.300 -0.417 0.000 2.578 39 W HA 0.736 5.383 4.660 -0.021 0.000 0.346 39 W C -1.390 174.988 176.519 -0.235 0.000 1.075 39 W CA -0.919 56.118 57.345 -0.514 0.000 1.233 39 W CB 0.959 29.833 29.460 -0.976 0.000 1.358 39 W HN 0.138 nan 8.180 nan 0.000 0.574 40 V N -0.489 119.501 119.914 0.126 0.000 3.049 40 V HA 0.526 4.633 4.120 -0.021 0.000 0.309 40 V C -1.005 175.280 176.094 0.319 0.000 1.148 40 V CA -1.477 60.854 62.300 0.052 0.000 0.990 40 V CB 1.738 33.546 31.823 -0.024 0.000 1.039 40 V HN 0.500 nan 8.190 nan 0.000 0.430 41 F N 3.182 123.257 119.950 0.208 0.000 2.578 41 F HA 0.541 5.055 4.527 -0.022 0.000 0.376 41 F C 1.221 177.151 175.800 0.217 0.000 1.085 41 F CA 1.605 59.755 58.000 0.249 0.000 1.260 41 F CB 1.023 40.126 39.000 0.172 0.000 1.095 41 F HN 0.982 nan 8.300 nan 0.000 0.573 42 S N 0.254 116.158 115.700 0.340 0.000 2.740 42 S HA 0.365 4.822 4.470 -0.021 0.000 0.300 42 S C 0.676 175.368 174.600 0.153 0.000 1.147 42 S CA -0.146 58.201 58.200 0.245 0.000 0.871 42 S CB 1.202 64.554 63.200 0.254 0.000 1.173 42 S HN 0.553 nan 8.310 nan 0.000 0.510 43 S N -0.438 115.289 115.700 0.045 0.000 2.547 43 S HA -0.013 4.445 4.470 -0.021 0.000 0.235 43 S C 0.868 175.499 174.600 0.052 0.000 0.980 43 S CA 0.888 59.102 58.200 0.023 0.000 0.941 43 S CB -0.723 62.446 63.200 -0.052 0.000 0.763 43 S HN 0.749 nan 8.310 nan 0.000 0.532 44 E N 0.948 121.199 120.200 0.085 0.000 2.364 44 E HA 0.064 4.401 4.350 -0.021 0.000 0.196 44 E C -0.069 176.582 176.600 0.086 0.000 0.990 44 E CA 0.182 56.638 56.400 0.093 0.000 0.886 44 E CB 0.079 29.862 29.700 0.139 0.000 0.866 44 E HN 0.461 nan 8.360 nan 0.000 0.493 45 T N 2.351 116.970 114.554 0.108 0.000 2.934 45 T HA -0.002 4.335 4.350 -0.021 0.000 0.306 45 T C 0.274 175.025 174.700 0.086 0.000 1.042 45 T CA 0.149 62.302 62.100 0.089 0.000 1.145 45 T CB 0.753 69.705 68.868 0.140 0.000 0.982 45 T HN -0.030 nan 8.240 nan 0.000 0.544 46 T N 3.324 117.911 114.554 0.055 0.000 2.778 46 T HA 0.148 4.485 4.350 -0.021 0.000 0.282 46 T C 1.717 176.469 174.700 0.085 0.000 0.983 46 T CA 0.013 62.145 62.100 0.054 0.000 1.193 46 T CB 0.261 69.149 68.868 0.034 0.000 0.938 46 T HN 0.732 nan 8.240 nan 0.000 0.523 47 A N 3.841 126.705 122.820 0.073 0.000 2.042 47 A HA -0.167 4.140 4.320 -0.021 0.000 0.222 47 A C 2.444 180.076 177.584 0.080 0.000 1.167 47 A CA 1.996 54.080 52.037 0.077 0.000 0.649 47 A CB -0.768 18.264 19.000 0.053 0.000 0.809 47 A HN 0.897 nan 8.150 nan 0.000 0.457 48 S N -0.737 115.005 115.700 0.071 0.000 2.522 48 S HA -0.017 4.441 4.470 -0.021 0.000 0.227 48 S C 1.103 175.759 174.600 0.094 0.000 0.986 48 S CA 0.953 59.193 58.200 0.067 0.000 0.929 48 S CB -0.191 63.038 63.200 0.049 0.000 0.769 48 S HN 0.702 nan 8.310 nan 0.000 0.529 49 E N 0.700 120.977 120.200 0.129 0.000 2.501 49 E HA 0.230 4.568 4.350 -0.021 0.000 0.201 49 E C -0.868 175.916 176.600 0.308 0.000 1.016 49 E CA -0.153 56.359 56.400 0.188 0.000 0.920 49 E CB 0.986 30.782 29.700 0.161 0.000 1.023 49 E HN 0.315 nan 8.360 nan 0.000 0.474 50 V N 1.810 121.870 119.914 0.243 0.000 2.370 50 V HA 0.212 4.320 4.120 -0.021 0.000 0.283 50 V C -0.241 175.902 176.094 0.083 0.000 1.023 50 V CA -0.588 61.845 62.300 0.222 0.000 0.857 50 V CB 1.575 33.522 31.823 0.207 0.000 0.985 50 V HN 0.036 nan 8.190 nan 0.000 0.443 51 D N 3.719 124.123 120.400 0.007 0.000 2.513 51 D HA 0.438 5.066 4.640 -0.021 0.000 0.295 51 D C 0.893 177.154 176.300 -0.064 0.000 1.202 51 D CA 0.692 54.686 54.000 -0.010 0.000 0.849 51 D CB 1.014 41.825 40.800 0.019 0.000 1.116 51 D HN 0.875 nan 8.370 nan 0.000 0.502 52 G N 2.222 110.979 108.800 -0.072 0.000 2.175 52 G HA2 -0.279 3.668 3.960 -0.021 0.000 0.244 52 G HA3 -0.279 3.668 3.960 -0.021 0.000 0.244 52 G C 0.436 175.258 174.900 -0.130 0.000 0.982 52 G CA -0.159 44.892 45.100 -0.080 0.000 0.641 52 G HN 0.430 nan 8.290 nan 0.000 0.527 53 Q N 0.984 120.643 119.800 -0.234 0.000 2.299 53 Q HA 0.581 4.908 4.340 -0.021 0.000 0.246 53 Q C 0.440 176.339 176.000 -0.168 0.000 0.935 53 Q CA 0.346 55.957 55.803 -0.321 0.000 0.887 53 Q CB 0.835 29.069 28.738 -0.840 0.000 1.223 53 Q HN 0.181 nan 8.270 nan 0.000 0.439 54 T N 2.948 117.441 114.554 -0.101 0.000 2.779 54 T HA 0.374 4.711 4.350 -0.021 0.000 0.296 54 T C 0.187 174.919 174.700 0.053 0.000 0.938 54 T CA -0.344 61.745 62.100 -0.018 0.000 1.119 54 T CB -0.320 68.544 68.868 -0.007 0.000 0.891 54 T HN 0.447 nan 8.240 nan 0.000 0.526 55 I N 1.162 121.783 120.570 0.086 0.000 2.488 55 I HA 0.558 4.715 4.170 -0.021 0.000 0.299 55 I C -0.363 175.850 176.117 0.159 0.000 0.984 55 I CA -1.366 60.034 61.300 0.166 0.000 1.250 55 I CB 0.835 38.927 38.000 0.154 0.000 1.389 55 I HN 0.463 nan 8.210 nan 0.000 0.488 56 Y N 4.485 124.820 120.300 0.060 0.000 2.365 56 Y HA 0.380 4.917 4.550 -0.021 0.000 0.340 56 Y C -0.376 175.507 175.900 -0.028 0.000 1.016 56 Y CA -0.345 57.756 58.100 0.003 0.000 1.196 56 Y CB 0.912 39.367 38.460 -0.008 0.000 1.167 56 Y HN 0.647 nan 8.280 nan 0.000 0.509 57 T N 10.296 124.558 114.554 -0.487 0.000 2.929 57 T HA 0.187 4.524 4.350 -0.021 0.000 0.331 57 T C -1.865 172.373 174.700 -0.770 0.000 1.120 57 T CA -1.290 60.508 62.100 -0.504 0.000 0.973 57 T CB 0.928 69.660 68.868 -0.227 0.000 1.036 57 T HN 0.534 nan 8.240 nan 0.000 0.502 58 P HA -0.161 nan 4.420 nan 0.000 0.216 58 P C 1.736 178.794 177.300 -0.402 0.000 1.150 58 P CA 1.046 63.598 63.100 -0.914 0.000 0.843 58 P CB 0.012 31.003 31.700 -1.182 0.000 0.787 59 S N -0.761 114.771 115.700 -0.279 0.000 2.474 59 S HA -0.056 4.401 4.470 -0.021 0.000 0.235 59 S C 1.724 176.260 174.600 -0.106 0.000 0.997 59 S CA 0.777 58.901 58.200 -0.127 0.000 0.949 59 S CB -0.779 62.373 63.200 -0.080 0.000 0.766 59 S HN 0.208 nan 8.310 nan 0.000 0.517 60 K N 0.885 121.196 120.400 -0.148 0.000 2.393 60 K HA 0.241 4.548 4.320 -0.021 0.000 0.193 60 K C 0.395 176.957 176.600 -0.063 0.000 1.026 60 K CA 0.022 56.254 56.287 -0.092 0.000 1.064 60 K CB 0.291 32.735 32.500 -0.093 0.000 0.833 60 K HN 0.295 nan 8.250 nan 0.000 0.521 61 S N 1.359 117.013 115.700 -0.077 0.000 2.457 61 S HA 0.070 4.527 4.470 -0.021 0.000 0.289 61 S C 0.539 175.146 174.600 0.012 0.000 1.163 61 S CA -0.719 57.477 58.200 -0.007 0.000 1.078 61 S CB 1.005 64.234 63.200 0.049 0.000 0.987 61 S HN 0.292 nan 8.310 nan 0.000 0.482 62 T N 2.732 117.300 114.554 0.024 0.000 3.535 62 T HA 0.536 4.873 4.350 -0.021 0.000 0.238 62 T C 0.580 175.305 174.700 0.042 0.000 0.909 62 T CA 0.071 62.187 62.100 0.028 0.000 0.928 62 T CB -1.308 67.573 68.868 0.021 0.000 1.134 62 T HN 1.486 nan 8.240 nan 0.000 0.627 63 A N 1.632 124.518 122.820 0.109 0.000 2.132 63 A HA -0.039 4.268 4.320 -0.021 0.000 0.570 63 A C 0.166 177.874 177.584 0.207 0.000 0.379 63 A CA 0.478 52.620 52.037 0.175 0.000 0.549 63 A CB -1.000 18.090 19.000 0.149 0.000 3.263 63 A HN 0.956 nan 8.150 nan 0.000 0.453 64 K N 2.556 123.105 120.400 0.250 0.000 2.427 64 K HA 0.757 5.064 4.320 -0.021 0.000 0.252 64 K C -0.670 176.036 176.600 0.176 0.000 0.931 64 K CA -1.065 55.341 56.287 0.199 0.000 0.793 64 K CB 2.035 34.597 32.500 0.103 0.000 1.211 64 K HN 0.707 nan 8.250 nan 0.000 0.426 65 L N 2.767 124.017 121.223 0.045 0.000 2.455 65 L HA 0.052 4.379 4.340 -0.021 0.000 0.272 65 L C -0.393 176.379 176.870 -0.163 0.000 1.174 65 L CA -0.282 54.387 54.840 -0.284 0.000 0.869 65 L CB 0.358 42.266 42.059 -0.251 0.000 1.130 65 L HN 0.650 nan 8.230 nan 0.000 0.474 66 L N 5.716 126.823 121.223 -0.193 0.000 2.387 66 L HA 0.258 4.585 4.340 -0.021 0.000 0.267 66 L C 0.368 177.186 176.870 -0.086 0.000 1.197 66 L CA 0.097 54.883 54.840 -0.089 0.000 1.070 66 L CB -0.436 41.594 42.059 -0.049 0.000 1.349 66 L HN 0.815 nan 8.230 nan 0.000 0.422 67 S N 2.442 118.098 115.700 -0.073 0.000 2.642 67 S HA 0.262 4.719 4.470 -0.021 0.000 0.308 67 S C 1.451 176.027 174.600 -0.040 0.000 1.255 67 S CA 0.274 58.440 58.200 -0.058 0.000 1.057 67 S CB 0.096 63.274 63.200 -0.038 0.000 0.785 67 S HN 1.475 nan 8.310 nan 0.000 0.500 68 G N 2.338 111.115 108.800 -0.038 0.000 2.284 68 G HA2 -0.139 3.808 3.960 -0.021 0.000 0.261 68 G HA3 -0.139 3.808 3.960 -0.021 0.000 0.261 68 G C 0.383 175.273 174.900 -0.016 0.000 0.997 68 G CA 0.175 45.260 45.100 -0.025 0.000 0.621 68 G HN 1.957 nan 8.290 nan 0.000 0.534 69 A N 0.604 123.415 122.820 -0.015 0.000 2.440 69 A HA 0.706 5.013 4.320 -0.021 0.000 0.251 69 A C 0.743 178.352 177.584 0.041 0.000 1.089 69 A CA 1.437 53.482 52.037 0.013 0.000 0.779 69 A CB 0.317 19.325 19.000 0.014 0.000 1.022 69 A HN 1.793 nan 8.150 nan 0.000 0.492 70 T N -0.126 114.469 114.554 0.068 0.000 2.883 70 T HA 0.817 5.154 4.350 -0.021 0.000 0.296 70 T C -0.729 174.083 174.700 0.187 0.000 1.117 70 T CA -0.690 61.459 62.100 0.083 0.000 1.006 70 T CB 1.655 70.514 68.868 -0.015 0.000 1.191 70 T HN 1.432 nan 8.240 nan 0.000 0.508 71 W N -0.217 121.053 121.300 -0.050 0.000 3.217 71 W HA 0.765 5.412 4.660 -0.021 0.000 0.323 71 W C -1.958 174.501 176.519 -0.101 0.000 1.216 71 W CA -1.155 56.153 57.345 -0.062 0.000 1.194 71 W CB 1.135 30.569 29.460 -0.043 0.000 1.397 71 W HN 0.886 nan 8.180 nan 0.000 0.537 72 S N 3.477 119.172 115.700 -0.008 0.000 2.649 72 S HA 0.645 5.102 4.470 -0.021 0.000 0.274 72 S C -1.693 172.880 174.600 -0.044 0.000 1.176 72 S CA -0.489 57.586 58.200 -0.208 0.000 0.988 72 S CB 0.936 64.022 63.200 -0.189 0.000 1.071 72 S HN 0.534 nan 8.310 nan 0.000 0.478 73 I N 3.118 123.637 120.570 -0.085 0.000 2.730 73 I HA 0.669 4.826 4.170 -0.021 0.000 0.298 73 I C -0.924 175.091 176.117 -0.170 0.000 1.089 73 I CA -0.187 61.054 61.300 -0.100 0.000 1.041 73 I CB 2.249 40.213 38.000 -0.060 0.000 1.235 73 I HN 0.576 nan 8.210 nan 0.000 0.423 74 S N 4.884 120.451 115.700 -0.222 0.000 2.672 74 S HA 0.562 5.019 4.470 -0.021 0.000 0.291 74 S C -1.207 173.301 174.600 -0.154 0.000 1.145 74 S CA -0.337 57.802 58.200 -0.101 0.000 1.013 74 S CB 0.884 64.070 63.200 -0.023 0.000 1.017 74 S HN 0.408 nan 8.310 nan 0.000 0.487 75 Y N 0.761 121.165 120.300 0.173 0.000 2.392 75 Y HA 0.448 4.986 4.550 -0.021 0.000 0.323 75 Y C 1.802 177.763 175.900 0.101 0.000 1.291 75 Y CA -0.264 57.938 58.100 0.170 0.000 1.345 75 Y CB 0.335 38.932 38.460 0.228 0.000 1.320 75 Y HN 0.727 nan 8.280 nan 0.000 0.518 76 G N 0.178 109.124 108.800 0.244 0.000 2.440 76 G HA2 -0.302 3.645 3.960 -0.021 0.000 0.218 76 G HA3 -0.302 3.645 3.960 -0.021 0.000 0.218 76 G C 0.907 175.852 174.900 0.075 0.000 1.154 76 G CA 1.232 46.394 45.100 0.104 0.000 0.767 76 G HN 0.807 nan 8.290 nan 0.000 0.552 77 D N -0.460 119.997 120.400 0.096 0.000 2.371 77 D HA 0.239 4.866 4.640 -0.021 0.000 0.234 77 D C 1.717 178.052 176.300 0.058 0.000 1.049 77 D CA 0.891 54.922 54.000 0.051 0.000 0.907 77 D CB -0.545 40.272 40.800 0.027 0.000 0.891 77 D HN 0.565 nan 8.370 nan 0.000 0.531 78 G N -0.929 107.932 108.800 0.102 0.000 2.217 78 G HA2 -0.310 3.638 3.960 -0.021 0.000 0.246 78 G HA3 -0.310 3.638 3.960 -0.021 0.000 0.246 78 G C 0.730 175.710 174.900 0.133 0.000 0.990 78 G CA 0.243 45.397 45.100 0.091 0.000 0.627 78 G HN 0.463 nan 8.290 nan 0.000 0.522 79 S N 0.076 115.885 115.700 0.180 0.000 2.731 79 S HA 0.560 5.017 4.470 -0.021 0.000 0.249 79 S C 0.643 175.512 174.600 0.448 0.000 1.390 79 S CA 1.159 59.515 58.200 0.259 0.000 0.964 79 S CB 0.624 63.907 63.200 0.137 0.000 0.965 79 S HN 2.100 nan 8.310 nan 0.000 0.579 80 S N -0.860 114.674 115.700 -0.278 0.000 2.715 80 S HA 0.541 4.999 4.470 -0.021 0.000 0.290 80 S C -1.056 172.898 174.600 -1.078 0.000 1.008 80 S CA -0.680 57.088 58.200 -0.720 0.000 0.850 80 S CB 0.737 63.106 63.200 -1.386 0.000 1.059 80 S HN 1.222 nan 8.310 nan 0.000 0.455 81 S N 0.247 115.158 115.700 -1.315 0.000 2.615 81 S HA 1.043 5.500 4.470 -0.021 0.000 0.269 81 S C 0.040 173.796 174.600 -1.407 0.000 1.161 81 S CA -0.176 56.978 58.200 -1.744 0.000 0.817 81 S CB 0.980 63.650 63.200 -0.883 0.000 1.131 81 S HN 2.631 nan 8.310 nan 0.000 0.467 82 G N 0.703 108.682 108.800 -1.368 0.000 2.404 82 G HA2 0.419 4.366 3.960 -0.021 0.000 0.253 82 G HA3 0.419 4.366 3.960 -0.021 0.000 0.253 82 G C -2.078 172.712 174.900 -0.183 0.000 1.253 82 G CA 0.050 44.848 45.100 -0.504 0.000 0.917 82 G HN 1.080 nan 8.290 nan 0.000 0.480 83 D N -1.039 119.461 120.400 0.167 0.000 2.529 83 D HA 0.667 5.294 4.640 -0.021 0.000 0.273 83 D C -0.026 176.501 176.300 0.377 0.000 1.197 83 D CA -0.802 53.321 54.000 0.206 0.000 1.070 83 D CB 1.306 42.143 40.800 0.062 0.000 1.134 83 D HN 0.626 nan 8.370 nan 0.000 0.590 84 V N -0.538 119.463 119.914 0.144 0.000 2.735 84 V HA 0.441 4.548 4.120 -0.021 0.000 0.310 84 V C -1.214 174.849 176.094 -0.051 0.000 1.061 84 V CA -0.792 61.583 62.300 0.125 0.000 0.913 84 V CB 1.198 33.074 31.823 0.088 0.000 1.005 84 V HN 0.511 nan 8.190 nan 0.000 0.428 85 Y N 0.789 121.149 120.300 0.100 0.000 2.570 85 Y HA 0.667 5.204 4.550 -0.022 0.000 0.345 85 Y C 0.540 176.473 175.900 0.055 0.000 1.014 85 Y CA -0.807 57.354 58.100 0.102 0.000 1.063 85 Y CB 2.418 40.991 38.460 0.189 0.000 1.272 85 Y HN 0.686 nan 8.280 nan 0.000 0.477 86 T N -0.764 113.918 114.554 0.213 0.000 2.770 86 T HA 0.600 4.937 4.350 -0.021 0.000 0.283 86 T C -1.054 173.722 174.700 0.127 0.000 0.988 86 T CA -0.548 61.623 62.100 0.118 0.000 0.957 86 T CB 1.526 70.436 68.868 0.069 0.000 0.930 86 T HN 0.548 nan 8.240 nan 0.000 0.443 87 D N 1.248 121.694 120.400 0.075 0.000 2.652 87 D HA 0.420 5.047 4.640 -0.021 0.000 0.285 87 D C -0.704 175.612 176.300 0.028 0.000 1.173 87 D CA -0.424 53.618 54.000 0.069 0.000 0.981 87 D CB 2.543 43.393 40.800 0.084 0.000 1.440 87 D HN 0.554 nan 8.370 nan 0.000 0.485 88 T N 0.520 115.092 114.554 0.032 0.000 2.794 88 T HA 0.455 4.792 4.350 -0.021 0.000 0.296 88 T C -0.136 174.567 174.700 0.006 0.000 0.949 88 T CA -0.318 61.795 62.100 0.023 0.000 1.101 88 T CB 0.765 69.650 68.868 0.028 0.000 0.905 88 T HN 0.079 nan 8.240 nan 0.000 0.516 89 V N 3.376 123.304 119.914 0.024 0.000 2.531 89 V HA 0.521 4.628 4.120 -0.021 0.000 0.301 89 V C -0.178 175.959 176.094 0.071 0.000 1.034 89 V CA -0.728 61.574 62.300 0.003 0.000 0.865 89 V CB 2.130 33.943 31.823 -0.016 0.000 0.995 89 V HN 0.932 nan 8.190 nan 0.000 0.424 90 S N 3.296 118.992 115.700 -0.007 0.000 2.500 90 S HA 0.747 5.204 4.470 -0.021 0.000 0.301 90 S C -0.658 173.898 174.600 -0.072 0.000 1.092 90 S CA -0.601 57.613 58.200 0.023 0.000 1.030 90 S CB 1.986 65.204 63.200 0.030 0.000 1.031 90 S HN 0.460 nan 8.310 nan 0.000 0.483 91 V N 2.027 121.909 119.914 -0.054 0.000 2.380 91 V HA 0.626 4.733 4.120 -0.021 0.000 0.286 91 V C 0.823 176.970 176.094 0.088 0.000 1.015 91 V CA -0.325 61.931 62.300 -0.075 0.000 0.834 91 V CB 0.605 32.223 31.823 -0.342 0.000 1.009 91 V HN 1.241 nan 8.190 nan 0.000 0.428 92 G N 3.372 112.234 108.800 0.103 0.000 2.249 92 G HA2 0.062 4.010 3.960 -0.021 0.000 0.273 92 G HA3 0.062 4.010 3.960 -0.021 0.000 0.273 92 G C 1.173 176.156 174.900 0.139 0.000 1.036 92 G CA 0.892 46.080 45.100 0.147 0.000 0.824 92 G HN 2.262 nan 8.290 nan 0.000 0.504 93 G N -1.955 106.905 108.800 0.100 0.000 2.234 93 G HA2 -0.031 3.916 3.960 -0.021 0.000 0.235 93 G HA3 -0.031 3.916 3.960 -0.021 0.000 0.235 93 G C 0.501 175.458 174.900 0.093 0.000 0.997 93 G CA 0.424 45.576 45.100 0.087 0.000 0.623 93 G HN 1.877 nan 8.290 nan 0.000 0.514 94 L N 3.402 124.700 121.223 0.126 0.000 2.325 94 L HA 0.695 5.022 4.340 -0.021 0.000 0.284 94 L C 0.281 177.226 176.870 0.125 0.000 1.089 94 L CA 0.107 55.021 54.840 0.124 0.000 0.836 94 L CB 0.770 42.925 42.059 0.160 0.000 1.184 94 L HN 0.127 nan 8.230 nan 0.000 0.444 95 T N 4.199 118.795 114.554 0.070 0.000 2.875 95 T HA 0.613 4.950 4.350 -0.021 0.000 0.284 95 T C -0.589 174.117 174.700 0.010 0.000 0.995 95 T CA -0.456 61.682 62.100 0.063 0.000 1.060 95 T CB 1.640 70.531 68.868 0.038 0.000 0.967 95 T HN 0.341 nan 8.240 nan 0.000 0.476 96 V N 3.513 123.445 119.914 0.030 0.000 2.447 96 V HA 0.410 4.517 4.120 -0.021 0.000 0.292 96 V C 0.477 176.565 176.094 -0.009 0.000 1.021 96 V CA -0.997 61.271 62.300 -0.052 0.000 0.850 96 V CB 1.806 33.517 31.823 -0.187 0.000 1.005 96 V HN 1.142 nan 8.190 nan 0.000 0.426 97 T N 0.898 115.439 114.554 -0.022 0.000 2.913 97 T HA 0.566 4.903 4.350 -0.021 0.000 0.287 97 T C 1.077 175.771 174.700 -0.011 0.000 1.008 97 T CA 0.409 62.506 62.100 -0.005 0.000 1.067 97 T CB 1.467 70.333 68.868 -0.004 0.000 0.996 97 T HN 1.988 nan 8.240 nan 0.000 0.513 98 G N 1.103 109.906 108.800 0.005 0.000 2.221 98 G HA2 -0.244 3.703 3.960 -0.021 0.000 0.265 98 G HA3 -0.244 3.703 3.960 -0.021 0.000 0.265 98 G C -0.120 174.778 174.900 -0.002 0.000 1.041 98 G CA 0.393 45.497 45.100 0.005 0.000 0.807 98 G HN 1.122 nan 8.290 nan 0.000 0.502 99 Q N 0.294 120.094 119.800 0.000 0.000 2.327 99 Q HA 0.675 5.003 4.340 -0.021 0.000 0.254 99 Q C 0.520 176.515 176.000 -0.008 0.000 0.952 99 Q CA 0.353 56.153 55.803 -0.005 0.000 0.884 99 Q CB 0.988 29.740 28.738 0.023 0.000 1.224 99 Q HN 1.215 nan 8.270 nan 0.000 0.422 100 A N 4.218 127.027 122.820 -0.020 0.000 2.438 100 A HA 0.409 4.716 4.320 -0.021 0.000 0.280 100 A C -0.758 176.789 177.584 -0.062 0.000 1.160 100 A CA -0.471 51.551 52.037 -0.024 0.000 0.821 100 A CB -0.021 18.959 19.000 -0.033 0.000 1.101 100 A HN 0.547 nan 8.150 nan 0.000 0.515 101 V N 4.686 124.578 119.914 -0.037 0.000 2.294 101 V HA 0.144 4.251 4.120 -0.021 0.000 0.272 101 V C 0.070 176.149 176.094 -0.024 0.000 1.027 101 V CA -0.377 61.862 62.300 -0.101 0.000 0.823 101 V CB 0.710 32.407 31.823 -0.209 0.000 1.030 101 V HN 0.945 nan 8.190 nan 0.000 0.457 102 E N 2.888 122.977 120.200 -0.184 0.000 2.003 102 E HA 0.190 4.527 4.350 -0.021 0.000 0.279 102 E C 0.313 176.935 176.600 0.036 0.000 1.132 102 E CA -0.023 56.179 56.400 -0.330 0.000 0.888 102 E CB 0.818 29.733 29.700 -1.308 0.000 1.056 102 E HN 0.628 nan 8.360 nan 0.000 0.399 103 S N 2.932 118.888 115.700 0.426 0.000 2.474 103 S HA 0.357 4.814 4.470 -0.021 0.000 0.276 103 S C 0.139 175.111 174.600 0.620 0.000 1.227 103 S CA -0.841 57.664 58.200 0.508 0.000 1.050 103 S CB 0.581 64.097 63.200 0.526 0.000 0.939 103 S HN 0.515 nan 8.310 nan 0.000 0.490 104 A N 4.875 128.013 122.820 0.529 0.000 2.451 104 A HA 0.333 4.640 4.320 -0.021 0.000 0.266 104 A C 0.995 178.618 177.584 0.065 0.000 1.119 104 A CA -0.320 51.896 52.037 0.299 0.000 0.786 104 A CB 0.163 19.209 19.000 0.076 0.000 1.061 104 A HN 1.030 nan 8.150 nan 0.000 0.503 105 K N 0.971 121.322 120.400 -0.082 0.000 2.276 105 K HA 0.094 4.401 4.320 -0.021 0.000 0.198 105 K C 0.057 176.578 176.600 -0.132 0.000 1.052 105 K CA 0.880 57.119 56.287 -0.080 0.000 0.984 105 K CB 0.194 32.635 32.500 -0.099 0.000 0.836 105 K HN 0.661 nan 8.250 nan 0.000 0.490 106 K N 1.209 121.461 120.400 -0.248 0.000 2.443 106 K HA 0.284 4.591 4.320 -0.021 0.000 0.252 106 K C -1.324 175.094 176.600 -0.303 0.000 0.933 106 K CA -0.655 55.497 56.287 -0.225 0.000 0.792 106 K CB 2.615 34.981 32.500 -0.222 0.000 1.185 106 K HN -0.127 nan 8.250 nan 0.000 0.425 107 V N -0.588 119.217 119.914 -0.183 0.000 2.876 107 V HA 0.565 4.672 4.120 -0.021 0.000 0.312 107 V C 0.031 176.181 176.094 0.094 0.000 1.085 107 V CA -0.860 61.354 62.300 -0.144 0.000 0.945 107 V CB 1.705 33.404 31.823 -0.206 0.000 1.017 107 V HN 0.844 nan 8.190 nan 0.000 0.428 108 S N 2.353 118.210 115.700 0.262 0.000 2.584 108 S HA 0.185 4.642 4.470 -0.021 0.000 0.270 108 S C 1.364 176.110 174.600 0.243 0.000 1.346 108 S CA 0.532 58.875 58.200 0.239 0.000 1.018 108 S CB 1.118 64.472 63.200 0.256 0.000 0.899 108 S HN 1.348 nan 8.310 nan 0.000 0.542 109 S N 1.099 116.881 115.700 0.137 0.000 2.374 109 S HA -0.187 4.270 4.470 -0.021 0.000 0.227 109 S C 2.200 176.860 174.600 0.099 0.000 1.037 109 S CA 1.858 60.125 58.200 0.111 0.000 1.024 109 S CB -1.080 62.157 63.200 0.061 0.000 0.861 109 S HN 0.964 nan 8.310 nan 0.000 0.456 110 S N -0.122 115.592 115.700 0.024 0.000 2.387 110 S HA -0.135 4.322 4.470 -0.021 0.000 0.230 110 S C 1.591 176.145 174.600 -0.078 0.000 1.035 110 S CA 1.544 59.687 58.200 -0.095 0.000 1.014 110 S CB -0.675 62.375 63.200 -0.249 0.000 0.836 110 S HN 0.535 nan 8.310 nan 0.000 0.466 111 F N 1.967 122.048 119.950 0.217 0.000 2.098 111 F HA 0.071 4.585 4.527 -0.022 0.000 0.294 111 F C 2.997 179.030 175.800 0.388 0.000 1.107 111 F CA 1.568 59.783 58.000 0.359 0.000 1.234 111 F CB -1.372 37.916 39.000 0.480 0.000 1.002 111 F HN 0.166 nan 8.300 nan 0.000 0.472 112 T N -0.530 114.342 114.554 0.529 0.000 2.778 112 T HA -0.222 4.115 4.350 -0.021 0.000 0.269 112 T C 1.812 176.618 174.700 0.176 0.000 1.050 112 T CA 1.601 63.916 62.100 0.358 0.000 1.137 112 T CB -0.337 68.691 68.868 0.266 0.000 0.860 112 T HN 0.317 nan 8.240 nan 0.000 0.468 113 E N 0.635 120.920 120.200 0.141 0.000 2.110 113 E HA -0.076 4.261 4.350 -0.021 0.000 0.193 113 E C 0.481 177.109 176.600 0.047 0.000 0.988 113 E CA 0.575 57.014 56.400 0.066 0.000 0.804 113 E CB 0.085 29.806 29.700 0.035 0.000 0.745 113 E HN 0.385 nan 8.360 nan 0.000 0.458 114 D N 0.353 120.801 120.400 0.080 0.000 2.402 114 D HA 0.005 4.632 4.640 -0.021 0.000 0.235 114 D C 0.735 177.044 176.300 0.015 0.000 1.226 114 D CA 0.036 54.070 54.000 0.056 0.000 0.918 114 D CB 1.193 42.050 40.800 0.095 0.000 1.043 114 D HN 0.088 nan 8.370 nan 0.000 0.506 115 S N 0.602 116.284 115.700 -0.030 0.000 2.496 115 S HA -0.128 4.329 4.470 -0.021 0.000 0.224 115 S C 1.759 176.308 174.600 -0.085 0.000 0.996 115 S CA 0.641 58.791 58.200 -0.083 0.000 0.927 115 S CB -0.003 63.158 63.200 -0.064 0.000 0.774 115 S HN 0.454 nan 8.310 nan 0.000 0.524 116 T N -0.193 114.332 114.554 -0.048 0.000 3.067 116 T HA 0.366 4.703 4.350 -0.021 0.000 0.261 116 T C 0.567 175.247 174.700 -0.033 0.000 1.110 116 T CA -0.031 62.043 62.100 -0.043 0.000 1.113 116 T CB -0.540 68.306 68.868 -0.036 0.000 0.917 116 T HN 0.421 nan 8.240 nan 0.000 0.499 117 I N 2.394 122.959 120.570 -0.008 0.000 2.355 117 I HA 0.319 4.476 4.170 -0.021 0.000 0.288 117 I C -0.013 176.119 176.117 0.026 0.000 0.999 117 I CA -0.753 60.563 61.300 0.027 0.000 1.163 117 I CB 1.765 39.826 38.000 0.101 0.000 1.316 117 I HN -0.062 nan 8.210 nan 0.000 0.454 118 D N 4.754 125.149 120.400 -0.008 0.000 2.348 118 D HA 0.223 4.850 4.640 -0.021 0.000 0.211 118 D C 0.856 177.229 176.300 0.121 0.000 0.998 118 D CA 0.538 54.564 54.000 0.044 0.000 0.873 118 D CB 0.952 41.753 40.800 0.002 0.000 0.925 118 D HN 0.774 nan 8.370 nan 0.000 0.524 119 G N -0.509 108.187 108.800 -0.173 0.000 2.327 119 G HA2 0.357 4.304 3.960 -0.021 0.000 0.291 119 G HA3 0.357 4.304 3.960 -0.021 0.000 0.291 119 G C -2.095 172.378 174.900 -0.712 0.000 1.290 119 G CA -0.873 43.778 45.100 -0.747 0.000 0.857 119 G HN -0.002 nan 8.290 nan 0.000 0.520 120 L N -0.607 120.005 121.223 -1.019 0.000 2.323 120 L HA 0.835 5.162 4.340 -0.021 0.000 0.265 120 L C -0.429 176.203 176.870 -0.397 0.000 1.012 120 L CA -0.767 53.749 54.840 -0.541 0.000 0.820 120 L CB 2.017 43.825 42.059 -0.418 0.000 1.334 120 L HN 0.594 nan 8.230 nan 0.000 0.427 121 L N 1.329 122.388 121.223 -0.272 0.000 2.401 121 L HA 0.643 4.970 4.340 -0.021 0.000 0.263 121 L C 0.159 176.829 176.870 -0.333 0.000 1.004 121 L CA -0.262 54.344 54.840 -0.390 0.000 0.881 121 L CB 0.973 42.605 42.059 -0.711 0.000 1.219 121 L HN 0.676 nan 8.230 nan 0.000 0.441 122 G N 4.094 112.791 108.800 -0.172 0.000 2.365 122 G HA2 0.340 4.287 3.960 -0.021 0.000 0.249 122 G HA3 0.340 4.287 3.960 -0.021 0.000 0.249 122 G C 0.195 175.026 174.900 -0.115 0.000 1.288 122 G CA -0.284 44.781 45.100 -0.058 0.000 0.887 122 G HN 0.679 nan 8.290 nan 0.000 0.524 123 L N 1.944 123.112 121.223 -0.092 0.000 3.122 123 L HA 0.312 4.639 4.340 -0.021 0.000 0.274 123 L C 1.540 178.530 176.870 0.200 0.000 1.222 123 L CA -0.324 54.447 54.840 -0.115 0.000 1.028 123 L CB 0.097 41.836 42.059 -0.533 0.000 1.386 123 L HN 0.638 nan 8.230 nan 0.000 0.578 124 A N -0.202 122.754 122.820 0.226 0.000 2.336 124 A HA 0.537 4.844 4.320 -0.021 0.000 0.278 124 A C -0.391 177.179 177.584 -0.023 0.000 1.371 124 A CA -0.170 52.021 52.037 0.256 0.000 0.842 124 A CB 0.068 19.261 19.000 0.321 0.000 1.363 124 A HN 0.076 nan 8.150 nan 0.000 0.517 125 F N -0.165 119.804 119.950 0.032 0.000 2.399 125 F HA 0.252 4.766 4.527 -0.022 0.000 0.342 125 F C 1.764 177.556 175.800 -0.014 0.000 1.106 125 F CA 0.406 58.392 58.000 -0.024 0.000 1.196 125 F CB 1.041 39.950 39.000 -0.152 0.000 1.163 125 F HN 0.443 nan 8.300 nan 0.000 0.547 126 S N 0.254 116.052 115.700 0.164 0.000 2.462 126 S HA -0.202 4.255 4.470 -0.021 0.000 0.243 126 S C 2.060 176.693 174.600 0.055 0.000 1.003 126 S CA 1.670 59.921 58.200 0.086 0.000 0.970 126 S CB -0.646 62.592 63.200 0.064 0.000 0.762 126 S HN 0.874 nan 8.310 nan 0.000 0.510 127 T N 0.440 115.027 114.554 0.055 0.000 3.025 127 T HA 0.084 4.421 4.350 -0.021 0.000 0.270 127 T C 1.371 176.060 174.700 -0.019 0.000 1.126 127 T CA 0.682 62.784 62.100 0.002 0.000 1.105 127 T CB -0.357 68.492 68.868 -0.032 0.000 0.884 127 T HN 0.352 nan 8.240 nan 0.000 0.522 128 L N 0.392 121.606 121.223 -0.014 0.000 2.529 128 L HA 0.214 4.541 4.340 -0.021 0.000 0.223 128 L C 1.437 178.314 176.870 0.012 0.000 1.113 128 L CA -0.270 54.553 54.840 -0.030 0.000 0.861 128 L CB -0.457 41.565 42.059 -0.061 0.000 1.012 128 L HN 0.329 nan 8.230 nan 0.000 0.461 129 N N 1.250 119.965 118.700 0.024 0.000 2.293 129 N HA -0.118 4.609 4.740 -0.021 0.000 0.253 129 N C 1.005 176.538 175.510 0.038 0.000 1.248 129 N CA 0.998 54.066 53.050 0.031 0.000 0.845 129 N CB 1.108 39.608 38.487 0.021 0.000 1.073 129 N HN 0.105 nan 8.380 nan 0.000 0.464 130 T N -0.540 114.053 114.554 0.065 0.000 3.086 130 T HA 0.100 4.437 4.350 -0.021 0.000 0.250 130 T C 0.836 175.605 174.700 0.115 0.000 1.074 130 T CA -0.289 61.865 62.100 0.090 0.000 0.988 130 T CB -0.017 68.932 68.868 0.135 0.000 0.988 130 T HN 0.150 nan 8.240 nan 0.000 0.530 131 V N 3.578 123.552 119.914 0.100 0.000 2.599 131 V HA 0.444 4.551 4.120 -0.021 0.000 0.300 131 V C 0.609 176.743 176.094 0.068 0.000 1.034 131 V CA 0.179 62.544 62.300 0.108 0.000 1.115 131 V CB 0.518 32.380 31.823 0.065 0.000 0.934 131 V HN 0.802 nan 8.190 nan 0.000 0.485 132 S N 5.881 121.621 115.700 0.066 0.000 2.595 132 S HA 0.643 5.100 4.470 -0.021 0.000 0.281 132 S C -2.989 171.626 174.600 0.025 0.000 1.117 132 S CA -1.691 56.529 58.200 0.034 0.000 0.873 132 S CB 2.505 65.719 63.200 0.023 0.000 1.108 132 S HN 0.460 nan 8.310 nan 0.000 0.477 133 P HA 0.313 nan 4.420 nan 0.000 0.225 133 P C -0.911 176.394 177.300 0.008 0.000 1.768 133 P CA 0.280 63.384 63.100 0.007 0.000 0.943 133 P CB -0.462 31.238 31.700 0.000 0.000 1.936 134 Q N 0.463 120.269 119.800 0.011 0.000 2.389 134 Q HA 0.350 4.677 4.340 -0.021 0.000 0.277 134 Q C -0.899 175.105 176.000 0.007 0.000 1.082 134 Q CA -0.756 55.055 55.803 0.013 0.000 0.810 134 Q CB 1.798 30.542 28.738 0.009 0.000 1.374 134 Q HN 0.068 nan 8.270 nan 0.000 0.422 135 Q N 1.425 121.229 119.800 0.006 0.000 2.297 135 Q HA 0.487 4.814 4.340 -0.021 0.000 0.269 135 Q C -1.088 174.910 176.000 -0.003 0.000 1.051 135 Q CA -0.571 55.230 55.803 -0.003 0.000 0.869 135 Q CB 1.786 30.518 28.738 -0.010 0.000 1.346 135 Q HN 0.482 nan 8.270 nan 0.000 0.457 136 K N 0.562 120.956 120.400 -0.011 0.000 2.087 136 K HA 0.343 4.650 4.320 -0.021 0.000 0.255 136 K C 0.332 176.926 176.600 -0.010 0.000 0.988 136 K CA -0.348 55.933 56.287 -0.010 0.000 0.915 136 K CB 0.850 33.333 32.500 -0.029 0.000 1.043 136 K HN 0.708 nan 8.250 nan 0.000 0.457 137 T N -1.506 113.053 114.554 0.008 0.000 2.788 137 T HA 0.053 4.390 4.350 -0.021 0.000 0.287 137 T C 1.051 175.761 174.700 0.018 0.000 1.007 137 T CA -0.447 61.666 62.100 0.022 0.000 1.005 137 T CB 0.306 69.212 68.868 0.062 0.000 1.012 137 T HN 0.532 nan 8.240 nan 0.000 0.530 138 F N 0.775 120.645 119.950 -0.133 0.000 2.134 138 F HA -0.009 4.505 4.527 -0.022 0.000 0.299 138 F C 1.768 177.506 175.800 -0.102 0.000 1.097 138 F CA 1.264 59.157 58.000 -0.177 0.000 1.264 138 F CB -0.493 38.319 39.000 -0.313 0.000 1.001 138 F HN 0.631 nan 8.300 nan 0.000 0.479 139 F N 1.479 121.341 119.950 -0.146 0.000 2.146 139 F HA -0.138 4.377 4.527 -0.020 0.000 0.298 139 F C 2.107 177.848 175.800 -0.098 0.000 1.096 139 F CA 1.901 59.834 58.000 -0.112 0.000 1.275 139 F CB -0.970 38.087 39.000 0.094 0.000 1.008 139 F HN -0.066 nan 8.300 nan 0.000 0.480 140 D N 0.078 120.379 120.400 -0.165 0.000 2.144 140 D HA -0.168 4.459 4.640 -0.021 0.000 0.199 140 D C 1.919 178.064 176.300 -0.258 0.000 0.984 140 D CA 1.041 54.902 54.000 -0.233 0.000 0.834 140 D CB -0.397 40.360 40.800 -0.072 0.000 0.955 140 D HN 0.271 nan 8.370 nan 0.000 0.465 141 N N -0.110 118.433 118.700 -0.261 0.000 2.331 141 N HA -0.022 4.706 4.740 -0.021 0.000 0.180 141 N C 1.422 176.735 175.510 -0.327 0.000 1.019 141 N CA 0.809 53.703 53.050 -0.260 0.000 0.881 141 N CB 0.113 38.455 38.487 -0.241 0.000 0.972 141 N HN 0.117 nan 8.380 nan 0.000 0.435 142 A N 0.510 123.055 122.820 -0.457 0.000 2.044 142 A HA 0.061 4.368 4.320 -0.021 0.000 0.213 142 A C 2.029 179.456 177.584 -0.261 0.000 1.169 142 A CA 0.328 52.125 52.037 -0.400 0.000 0.724 142 A CB -0.064 18.596 19.000 -0.566 0.000 0.840 142 A HN 0.085 nan 8.150 nan 0.000 0.463 143 K N 0.121 120.304 120.400 -0.363 0.000 2.066 143 K HA -0.327 3.980 4.320 -0.021 0.000 0.221 143 K C 2.141 178.656 176.600 -0.142 0.000 1.056 143 K CA 2.082 58.169 56.287 -0.333 0.000 0.950 143 K CB -0.383 31.873 32.500 -0.406 0.000 0.726 143 K HN 0.449 nan 8.250 nan 0.000 0.456 144 A N 0.196 122.940 122.820 -0.127 0.000 1.908 144 A HA -0.179 4.128 4.320 -0.021 0.000 0.218 144 A C 2.049 179.608 177.584 -0.041 0.000 1.181 144 A CA 2.360 54.355 52.037 -0.070 0.000 0.627 144 A CB -0.533 18.426 19.000 -0.068 0.000 0.818 144 A HN 0.407 nan 8.150 nan 0.000 0.445 145 S N -0.520 115.149 115.700 -0.053 0.000 2.522 145 S HA 0.210 4.667 4.470 -0.021 0.000 0.227 145 S C 0.610 175.220 174.600 0.017 0.000 0.986 145 S CA -0.074 58.112 58.200 -0.023 0.000 0.929 145 S CB -0.364 62.811 63.200 -0.042 0.000 0.769 145 S HN 0.429 nan 8.310 nan 0.000 0.529 146 L N 2.154 123.398 121.223 0.035 0.000 2.417 146 L HA 0.160 4.487 4.340 -0.021 0.000 0.268 146 L C 1.089 178.029 176.870 0.116 0.000 1.158 146 L CA -0.538 54.371 54.840 0.115 0.000 0.819 146 L CB 0.399 42.568 42.059 0.185 0.000 1.112 146 L HN -0.017 nan 8.230 nan 0.000 0.458 147 D N 0.312 120.799 120.400 0.145 0.000 2.149 147 D HA -0.085 4.542 4.640 -0.021 0.000 0.198 147 D C 0.180 176.563 176.300 0.137 0.000 0.990 147 D CA 1.351 55.427 54.000 0.127 0.000 0.839 147 D CB 0.233 41.117 40.800 0.139 0.000 0.948 147 D HN 0.354 nan 8.370 nan 0.000 0.460 148 S N -0.339 115.473 115.700 0.186 0.000 2.614 148 S HA 0.302 4.759 4.470 -0.021 0.000 0.288 148 S C -2.631 172.110 174.600 0.236 0.000 1.137 148 S CA -1.093 57.218 58.200 0.186 0.000 0.992 148 S CB 2.690 66.009 63.200 0.197 0.000 1.026 148 S HN -0.050 nan 8.310 nan 0.000 0.486 149 P HA 0.166 nan 4.420 nan 0.000 0.235 149 P C -0.603 177.006 177.300 0.514 0.000 1.720 149 P CA 0.254 63.514 63.100 0.266 0.000 1.003 149 P CB -0.073 31.724 31.700 0.161 0.000 1.968 150 V N 3.459 123.696 119.914 0.538 0.000 3.087 150 V HA 0.729 4.836 4.120 -0.021 0.000 0.306 150 V C -1.507 174.741 176.094 0.258 0.000 1.187 150 V CA -1.061 61.451 62.300 0.352 0.000 0.999 150 V CB 2.479 34.393 31.823 0.151 0.000 1.049 150 V HN 0.193 nan 8.190 nan 0.000 0.431 151 F N 2.029 121.839 119.950 -0.235 0.000 2.578 151 F HA 0.887 5.401 4.527 -0.021 0.000 0.311 151 F C -0.355 175.174 175.800 -0.450 0.000 1.094 151 F CA -0.456 57.238 58.000 -0.510 0.000 0.923 151 F CB 1.670 40.078 39.000 -0.986 0.000 1.230 151 F HN 0.552 nan 8.300 nan 0.000 0.450 152 T N 0.638 115.003 114.554 -0.315 0.000 2.888 152 T HA 0.860 5.197 4.350 -0.021 0.000 0.284 152 T C -0.660 173.828 174.700 -0.352 0.000 1.017 152 T CA -0.567 61.247 62.100 -0.476 0.000 1.022 152 T CB 1.579 70.021 68.868 -0.711 0.000 1.013 152 T HN 1.267 nan 8.240 nan 0.000 0.465 153 A N 1.990 124.563 122.820 -0.412 0.000 2.273 153 A HA 0.602 4.909 4.320 -0.021 0.000 0.315 153 A C -0.411 176.865 177.584 -0.513 0.000 1.256 153 A CA -0.659 51.142 52.037 -0.394 0.000 0.851 153 A CB 0.651 19.619 19.000 -0.053 0.000 1.172 153 A HN 0.825 nan 8.150 nan 0.000 0.508 154 D N 3.443 123.537 120.400 -0.512 0.000 2.517 154 D HA 0.304 4.931 4.640 -0.021 0.000 0.301 154 D C -0.460 175.654 176.300 -0.311 0.000 1.202 154 D CA -0.086 53.737 54.000 -0.296 0.000 0.910 154 D CB 0.038 40.764 40.800 -0.122 0.000 1.021 154 D HN 0.483 nan 8.370 nan 0.000 0.499 155 L N 1.186 122.200 121.223 -0.347 0.000 2.416 155 L HA 0.447 4.775 4.340 -0.021 0.000 0.272 155 L C 1.361 178.141 176.870 -0.149 0.000 1.161 155 L CA -0.474 54.105 54.840 -0.435 0.000 0.845 155 L CB 1.088 42.802 42.059 -0.575 0.000 1.119 155 L HN 0.221 nan 8.230 nan 0.000 0.464 156 G N 1.505 110.276 108.800 -0.049 0.000 2.412 156 G HA2 0.268 4.215 3.960 -0.021 0.000 0.318 156 G HA3 0.268 4.215 3.960 -0.021 0.000 0.318 156 G C -1.386 173.608 174.900 0.157 0.000 1.146 156 G CA -0.336 44.817 45.100 0.088 0.000 0.882 156 G HN 0.504 nan 8.290 nan 0.000 0.501 157 Y N 1.908 122.156 120.300 -0.087 0.000 2.452 157 Y HA 0.296 4.835 4.550 -0.018 0.000 0.348 157 Y C 0.660 176.471 175.900 -0.148 0.000 0.985 157 Y CA -0.466 57.434 58.100 -0.335 0.000 1.214 157 Y CB -0.222 37.789 38.460 -0.747 0.000 1.136 157 Y HN 0.799 nan 8.280 nan 0.000 0.523 158 H N 2.111 120.872 119.070 -0.515 0.000 2.820 158 H HA -0.165 4.379 4.556 -0.020 0.000 0.295 158 H C -0.369 174.832 175.328 -0.213 0.000 1.187 158 H CA 0.493 56.264 56.048 -0.462 0.000 1.144 158 H CB -1.519 27.817 29.762 -0.710 0.000 1.354 158 H HN 0.773 nan 8.280 nan 0.000 0.395 163 G N -0.677 108.116 108.800 -0.013 0.000 3.222 163 G HA2 0.789 4.736 3.960 -0.021 0.000 0.263 163 G HA3 0.789 4.736 3.960 -0.021 0.000 0.263 163 G C -1.532 173.285 174.900 -0.138 0.000 1.312 163 G CA -0.621 44.417 45.100 -0.103 0.000 0.934 163 G HN 0.555 nan 8.290 nan 0.000 0.577 164 T N -0.467 113.951 114.554 -0.227 0.000 2.912 164 T HA 0.488 4.825 4.350 -0.021 0.000 0.299 164 T C -1.880 172.607 174.700 -0.355 0.000 1.052 164 T CA -0.187 61.806 62.100 -0.179 0.000 0.996 164 T CB 1.687 70.528 68.868 -0.046 0.000 1.070 164 T HN 0.298 nan 8.240 nan 0.000 0.465 165 Y N 2.514 122.752 120.300 -0.104 0.000 2.356 165 Y HA 0.470 5.009 4.550 -0.019 0.000 0.334 165 Y C 0.228 176.063 175.900 -0.108 0.000 0.958 165 Y CA -1.089 56.923 58.100 -0.146 0.000 1.196 165 Y CB 0.940 39.359 38.460 -0.068 0.000 1.137 165 Y HN 0.474 nan 8.280 nan 0.000 0.485 166 N N 3.537 122.167 118.700 -0.117 0.000 2.399 166 N HA 0.429 5.157 4.740 -0.021 0.000 0.295 166 N C -1.501 173.867 175.510 -0.236 0.000 1.048 166 N CA -0.510 52.480 53.050 -0.099 0.000 0.886 166 N CB 1.225 39.457 38.487 -0.425 0.000 1.185 166 N HN 0.296 nan 8.380 nan 0.000 0.487 167 F N -0.157 119.960 119.950 0.279 0.000 2.493 167 F HA 0.478 4.993 4.527 -0.020 0.000 0.329 167 F C 1.249 177.297 175.800 0.414 0.000 1.126 167 F CA -0.473 57.733 58.000 0.344 0.000 0.937 167 F CB 1.920 41.136 39.000 0.360 0.000 1.146 167 F HN 0.653 nan 8.300 nan 0.000 0.442 168 G N 2.591 111.703 108.800 0.520 0.000 2.175 168 G HA2 -0.229 3.718 3.960 -0.021 0.000 0.244 168 G HA3 -0.229 3.718 3.960 -0.021 0.000 0.244 168 G C -0.427 174.776 174.900 0.506 0.000 0.982 168 G CA 0.155 45.534 45.100 0.465 0.000 0.641 168 G HN 1.091 nan 8.290 nan 0.000 0.527 169 F N -1.863 118.206 119.950 0.199 0.000 2.770 169 F HA 0.756 5.270 4.527 -0.021 0.000 0.313 169 F C -1.336 174.576 175.800 0.186 0.000 1.154 169 F CA -2.447 55.655 58.000 0.170 0.000 0.923 169 F CB 0.724 39.814 39.000 0.150 0.000 1.301 169 F HN 0.019 nan 8.300 nan 0.000 0.449 170 I N 2.513 123.167 120.570 0.140 0.000 2.359 170 I HA 0.211 4.368 4.170 -0.021 0.000 0.284 170 I C -0.658 175.579 176.117 0.200 0.000 1.018 170 I CA -0.417 60.963 61.300 0.133 0.000 1.173 170 I CB 1.074 39.218 38.000 0.240 0.000 1.326 170 I HN 0.538 nan 8.210 nan 0.000 0.462 171 D N 5.229 125.694 120.400 0.107 0.000 2.398 171 D HA -0.026 4.601 4.640 -0.021 0.000 0.250 171 D C 1.481 177.735 176.300 -0.076 0.000 1.287 171 D CA 0.069 54.153 54.000 0.140 0.000 0.992 171 D CB 0.782 41.671 40.800 0.148 0.000 1.071 171 D HN 0.631 nan 8.370 nan 0.000 0.514 172 T N -0.111 114.395 114.554 -0.080 0.000 3.139 172 T HA -0.090 4.247 4.350 -0.021 0.000 0.267 172 T C 1.447 175.753 174.700 -0.657 0.000 1.164 172 T CA 0.673 62.531 62.100 -0.403 0.000 1.075 172 T CB -0.041 68.732 68.868 -0.159 0.000 0.904 172 T HN 0.181 nan 8.240 nan 0.000 0.540 173 T N 0.745 115.064 114.554 -0.391 0.000 3.037 173 T HA 0.453 4.790 4.350 -0.021 0.000 0.252 173 T C 2.078 176.591 174.700 -0.312 0.000 1.073 173 T CA 0.413 62.334 62.100 -0.299 0.000 1.091 173 T CB -0.173 68.624 68.868 -0.119 0.000 0.935 173 T HN 0.571 nan 8.240 nan 0.000 0.488 174 A N 0.790 123.404 122.820 -0.344 0.000 2.208 174 A HA 0.343 4.650 4.320 -0.021 0.000 0.209 174 A C 0.440 177.903 177.584 -0.202 0.000 1.161 174 A CA 0.127 52.056 52.037 -0.180 0.000 0.782 174 A CB -0.420 18.602 19.000 0.036 0.000 0.816 174 A HN 0.666 nan 8.150 nan 0.000 0.477 175 Y N -3.880 116.186 120.300 -0.390 0.000 2.638 175 Y HA 0.761 5.296 4.550 -0.025 0.000 0.339 175 Y C -0.377 175.404 175.900 -0.199 0.000 1.084 175 Y CA -1.302 56.611 58.100 -0.311 0.000 1.068 175 Y CB 0.454 38.610 38.460 -0.507 0.000 1.294 175 Y HN -0.171 nan 8.280 nan 0.000 0.480 176 T N 1.248 115.852 114.554 0.083 0.000 2.918 176 T HA 0.620 4.957 4.350 -0.021 0.000 0.286 176 T C 0.527 175.294 174.700 0.112 0.000 1.026 176 T CA 0.175 62.290 62.100 0.025 0.000 1.031 176 T CB 1.016 69.883 68.868 -0.002 0.000 1.046 176 T HN 1.510 nan 8.240 nan 0.000 0.479 177 G N 2.375 111.205 108.800 0.050 0.000 2.566 177 G HA2 -0.212 3.735 3.960 -0.021 0.000 0.280 177 G HA3 -0.212 3.735 3.960 -0.021 0.000 0.280 177 G C -0.029 174.941 174.900 0.117 0.000 1.225 177 G CA -0.029 45.102 45.100 0.050 0.000 0.966 177 G HN 0.912 nan 8.290 nan 0.000 0.560 178 S N -0.418 115.309 115.700 0.045 0.000 2.638 178 S HA 0.684 5.141 4.470 -0.021 0.000 0.298 178 S C 0.416 174.941 174.600 -0.125 0.000 1.111 178 S CA -0.483 57.728 58.200 0.019 0.000 1.027 178 S CB 1.397 64.601 63.200 0.007 0.000 1.064 178 S HN 0.624 nan 8.310 nan 0.000 0.525 179 I N 2.193 122.624 120.570 -0.232 0.000 2.352 179 I HA 0.185 4.343 4.170 -0.021 0.000 0.290 179 I C -0.003 175.938 176.117 -0.293 0.000 1.036 179 I CA -0.094 60.954 61.300 -0.419 0.000 1.336 179 I CB 0.923 38.550 38.000 -0.622 0.000 1.407 179 I HN 0.422 nan 8.210 nan 0.000 0.497 180 T N 6.144 120.529 114.554 -0.282 0.000 2.738 180 T HA 0.357 4.694 4.350 -0.021 0.000 0.298 180 T C -0.469 174.108 174.700 -0.206 0.000 0.962 180 T CA -0.251 61.763 62.100 -0.144 0.000 0.972 180 T CB -0.012 68.808 68.868 -0.080 0.000 0.928 180 T HN 0.151 nan 8.240 nan 0.000 0.474 181 Y N 1.709 121.978 120.300 -0.051 0.000 2.310 181 Y HA 0.522 5.061 4.550 -0.020 0.000 0.326 181 Y C 1.104 177.003 175.900 -0.002 0.000 1.151 181 Y CA -0.342 57.726 58.100 -0.054 0.000 1.195 181 Y CB 1.485 39.915 38.460 -0.049 0.000 1.210 181 Y HN 0.458 nan 8.280 nan 0.000 0.483 182 T N 1.800 116.446 114.554 0.153 0.000 2.900 182 T HA 0.740 5.077 4.350 -0.021 0.000 0.295 182 T C -0.120 174.696 174.700 0.194 0.000 1.044 182 T CA -0.547 61.655 62.100 0.171 0.000 0.995 182 T CB 0.663 69.654 68.868 0.205 0.000 1.072 182 T HN 0.862 nan 8.240 nan 0.000 0.473 183 A N 2.361 125.301 122.820 0.199 0.000 2.245 183 A HA 0.648 4.955 4.320 -0.021 0.000 0.279 183 A C 0.439 178.167 177.584 0.240 0.000 1.290 183 A CA 0.013 52.161 52.037 0.184 0.000 0.819 183 A CB -0.303 18.783 19.000 0.144 0.000 1.173 183 A HN 1.097 nan 8.150 nan 0.000 0.508 184 S N -2.602 113.173 115.700 0.125 0.000 2.603 184 S HA 0.430 4.888 4.470 -0.021 0.000 0.274 184 S C 0.171 174.721 174.600 -0.083 0.000 1.168 184 S CA 0.220 58.436 58.200 0.026 0.000 0.963 184 S CB 1.088 64.328 63.200 0.067 0.000 1.078 184 S HN 1.461 nan 8.310 nan 0.000 0.477 185 T N 1.942 116.342 114.554 -0.255 0.000 3.086 185 T HA 0.268 4.605 4.350 -0.021 0.000 0.250 185 T C 1.359 175.870 174.700 -0.316 0.000 1.074 185 T CA 0.017 61.796 62.100 -0.535 0.000 0.988 185 T CB -0.197 68.149 68.868 -0.869 0.000 0.988 185 T HN 0.614 nan 8.240 nan 0.000 0.530 186 K N 1.351 121.657 120.400 -0.156 0.000 2.059 186 K HA -0.157 4.150 4.320 -0.021 0.000 0.212 186 K C 2.355 178.906 176.600 -0.081 0.000 1.050 186 K CA 2.040 58.270 56.287 -0.095 0.000 0.927 186 K CB -0.134 32.345 32.500 -0.035 0.000 0.714 186 K HN 0.495 nan 8.250 nan 0.000 0.447 187 Q N -1.390 118.388 119.800 -0.037 0.000 2.392 187 Q HA 0.088 4.415 4.340 -0.021 0.000 0.203 187 Q C 0.686 176.524 176.000 -0.271 0.000 0.917 187 Q CA 0.513 56.295 55.803 -0.036 0.000 0.939 187 Q CB 1.090 29.945 28.738 0.196 0.000 1.063 187 Q HN 0.554 nan 8.270 nan 0.000 0.516 188 G N 0.557 109.202 108.800 -0.260 0.000 2.141 188 G HA2 -0.236 3.711 3.960 -0.021 0.000 0.231 188 G HA3 -0.236 3.711 3.960 -0.021 0.000 0.231 188 G C -0.284 174.517 174.900 -0.166 0.000 0.984 188 G CA -0.260 44.674 45.100 -0.277 0.000 0.660 188 G HN 0.195 nan 8.290 nan 0.000 0.525 189 F N -1.455 118.626 119.950 0.218 0.000 2.541 189 F HA 0.706 5.220 4.527 -0.021 0.000 0.331 189 F C 0.478 176.520 175.800 0.404 0.000 1.057 189 F CA -1.770 56.437 58.000 0.344 0.000 0.975 189 F CB 0.738 39.916 39.000 0.298 0.000 1.246 189 F HN 0.013 nan 8.300 nan 0.000 0.484 190 W N 1.709 123.473 121.300 0.772 0.000 1.435 190 W HA 0.188 4.836 4.660 -0.020 0.000 0.471 190 W C 0.346 177.203 176.519 0.564 0.000 0.590 190 W CA -0.163 57.578 57.345 0.661 0.000 2.419 190 W CB -0.541 29.271 29.460 0.587 0.000 1.251 190 W HN 0.352 nan 8.180 nan 0.000 0.338 191 E N 2.638 123.205 120.200 0.611 0.000 2.290 191 E HA 0.084 4.421 4.350 -0.021 0.000 0.277 191 E C 0.108 177.007 176.600 0.498 0.000 1.035 191 E CA -0.387 56.306 56.400 0.489 0.000 0.873 191 E CB 0.703 30.608 29.700 0.343 0.000 1.029 191 E HN 0.302 nan 8.360 nan 0.000 0.419 192 W N 2.516 123.934 121.300 0.196 0.000 3.165 192 W HA 0.545 5.191 4.660 -0.023 0.000 0.351 192 W C -1.561 175.016 176.519 0.096 0.000 1.164 192 W CA -1.168 56.260 57.345 0.138 0.000 1.074 192 W CB 0.444 29.985 29.460 0.135 0.000 1.499 192 W HN 0.234 nan 8.180 nan 0.000 0.600 193 T N 2.000 116.585 114.554 0.051 0.000 2.892 193 T HA 0.259 4.596 4.350 -0.021 0.000 0.311 193 T C -0.237 174.290 174.700 -0.288 0.000 1.033 193 T CA -0.200 61.780 62.100 -0.201 0.000 0.991 193 T CB 1.140 70.011 68.868 0.007 0.000 0.981 193 T HN 0.534 nan 8.240 nan 0.000 0.457 194 S N 1.933 117.189 115.700 -0.740 0.000 2.579 194 S HA 0.168 4.626 4.470 -0.021 0.000 0.275 194 S C 1.567 176.182 174.600 0.025 0.000 1.345 194 S CA -0.082 57.900 58.200 -0.363 0.000 1.031 194 S CB 0.470 63.485 63.200 -0.308 0.000 0.892 194 S HN 0.816 nan 8.310 nan 0.000 0.529 195 T N 1.031 115.700 114.554 0.191 0.000 3.107 195 T HA 0.549 4.886 4.350 -0.021 0.000 0.249 195 T C 0.895 175.761 174.700 0.275 0.000 1.096 195 T CA 0.243 62.471 62.100 0.214 0.000 1.012 195 T CB -0.381 68.617 68.868 0.216 0.000 0.977 195 T HN 1.241 nan 8.240 nan 0.000 0.527 196 G N 0.657 109.607 108.800 0.250 0.000 2.350 196 G HA2 0.411 4.358 3.960 -0.021 0.000 0.282 196 G HA3 0.411 4.358 3.960 -0.021 0.000 0.282 196 G C -1.872 172.947 174.900 -0.134 0.000 1.314 196 G CA -0.484 44.593 45.100 -0.039 0.000 0.915 196 G HN 0.798 nan 8.290 nan 0.000 0.499 197 Y N -2.592 117.156 120.300 -0.920 0.000 2.689 197 Y HA 0.915 5.452 4.550 -0.022 0.000 0.333 197 Y C -0.461 174.961 175.900 -0.797 0.000 1.208 197 Y CA -1.174 56.518 58.100 -0.680 0.000 1.055 197 Y CB 1.188 39.416 38.460 -0.387 0.000 1.304 197 Y HN 2.016 nan 8.280 nan 0.000 0.455 198 A N 1.109 123.614 122.820 -0.525 0.000 2.488 198 A HA 0.711 5.018 4.320 -0.021 0.000 0.298 198 A C -2.087 175.365 177.584 -0.219 0.000 1.044 198 A CA -0.796 51.028 52.037 -0.354 0.000 0.693 198 A CB 1.510 20.439 19.000 -0.119 0.000 1.272 198 A HN 0.867 nan 8.150 nan 0.000 0.402 199 V N 2.961 122.842 119.914 -0.056 0.000 2.350 199 V HA 0.623 4.730 4.120 -0.021 0.000 0.276 199 V C 1.261 177.352 176.094 -0.006 0.000 1.028 199 V CA 0.973 63.315 62.300 0.069 0.000 0.860 199 V CB 0.099 32.002 31.823 0.133 0.000 0.990 199 V HN 2.249 nan 8.190 nan 0.000 0.453 200 G N 5.565 114.370 108.800 0.009 0.000 2.574 200 G HA2 -0.286 3.661 3.960 -0.021 0.000 0.286 200 G HA3 -0.286 3.661 3.960 -0.021 0.000 0.286 200 G C 0.766 175.641 174.900 -0.043 0.000 1.212 200 G CA 0.312 45.396 45.100 -0.027 0.000 0.979 200 G HN 0.809 nan 8.290 nan 0.000 0.557 201 S N 1.848 117.521 115.700 -0.045 0.000 2.743 201 S HA 0.410 4.868 4.470 -0.021 0.000 0.230 201 S C 1.708 176.281 174.600 -0.044 0.000 0.950 201 S CA 1.019 59.192 58.200 -0.044 0.000 0.976 201 S CB 0.134 63.310 63.200 -0.040 0.000 0.779 201 S HN 1.130 nan 8.310 nan 0.000 0.487 202 G N 1.440 110.210 108.800 -0.051 0.000 2.586 202 G HA2 0.319 4.266 3.960 -0.021 0.000 0.199 202 G HA3 0.319 4.266 3.960 -0.021 0.000 0.199 202 G C 0.078 174.941 174.900 -0.061 0.000 1.614 202 G CA 0.299 45.364 45.100 -0.057 0.000 0.921 202 G HN 0.434 nan 8.290 nan 0.000 0.428 203 F N -0.949 118.888 119.950 -0.188 0.000 2.914 203 F HA 0.701 5.215 4.527 -0.022 0.000 0.379 203 F C -0.728 174.908 175.800 -0.273 0.000 1.324 203 F CA -1.000 56.854 58.000 -0.244 0.000 1.112 203 F CB 1.831 40.722 39.000 -0.181 0.000 1.574 203 F HN 0.167 nan 8.300 nan 0.000 0.483 204 S N 1.139 116.703 115.700 -0.227 0.000 2.673 204 S HA 0.466 4.923 4.470 -0.021 0.000 0.256 204 S C -1.212 173.373 174.600 -0.024 0.000 1.141 204 S CA -0.501 57.692 58.200 -0.011 0.000 1.109 204 S CB 1.171 64.434 63.200 0.105 0.000 1.101 204 S HN 0.706 nan 8.310 nan 0.000 0.471 205 T N 1.843 116.394 114.554 -0.004 0.000 3.105 205 T HA 0.431 4.768 4.350 -0.021 0.000 0.321 205 T C -0.883 173.856 174.700 0.066 0.000 1.135 205 T CA -0.383 61.743 62.100 0.044 0.000 1.053 205 T CB 1.075 69.990 68.868 0.079 0.000 1.133 205 T HN 0.303 nan 8.240 nan 0.000 0.463 206 S N 4.625 120.355 115.700 0.051 0.000 2.465 206 S HA 0.472 4.929 4.470 -0.021 0.000 0.280 206 S C 0.121 174.730 174.600 0.014 0.000 1.232 206 S CA -0.351 57.870 58.200 0.036 0.000 1.066 206 S CB -0.311 62.908 63.200 0.031 0.000 0.929 206 S HN 0.546 nan 8.310 nan 0.000 0.494 212 G N 1.679 110.422 108.800 -0.095 0.000 2.788 212 G HA2 0.698 4.645 3.960 -0.021 0.000 0.293 212 G HA3 0.698 4.645 3.960 -0.021 0.000 0.293 212 G C -0.799 174.200 174.900 0.165 0.000 1.392 212 G CA -0.801 44.347 45.100 0.081 0.000 0.810 212 G HN 0.586 nan 8.290 nan 0.000 0.508 213 I N -2.264 118.494 120.570 0.314 0.000 2.569 213 I HA 0.819 4.976 4.170 -0.021 0.000 0.296 213 I C 0.186 176.656 176.117 0.589 0.000 1.028 213 I CA -1.311 60.249 61.300 0.433 0.000 1.082 213 I CB 2.386 40.507 38.000 0.202 0.000 1.264 213 I HN 0.627 nan 8.210 nan 0.000 0.429 214 A N 3.823 127.059 122.820 0.694 0.000 2.410 214 A HA 0.289 4.596 4.320 -0.021 0.000 0.292 214 A C -0.580 177.322 177.584 0.530 0.000 1.232 214 A CA 0.010 52.410 52.037 0.605 0.000 0.893 214 A CB -0.337 18.933 19.000 0.449 0.000 1.131 214 A HN 0.726 nan 8.150 nan 0.000 0.530 215 D N 2.749 123.404 120.400 0.424 0.000 2.454 215 D HA 0.249 4.877 4.640 -0.021 0.000 0.247 215 D C 1.387 177.866 176.300 0.298 0.000 1.129 215 D CA 0.260 54.462 54.000 0.337 0.000 0.877 215 D CB 1.160 42.116 40.800 0.259 0.000 1.082 215 D HN 0.465 nan 8.370 nan 0.000 0.537 216 T N -0.228 114.490 114.554 0.272 0.000 3.035 216 T HA 0.039 4.376 4.350 -0.021 0.000 0.268 216 T C 1.701 176.554 174.700 0.255 0.000 1.109 216 T CA 0.664 62.915 62.100 0.253 0.000 1.119 216 T CB 0.081 69.097 68.868 0.245 0.000 0.900 216 T HN 0.297 nan 8.240 nan 0.000 0.503 217 G N 0.516 109.456 108.800 0.234 0.000 2.920 217 G HA2 0.227 4.174 3.960 -0.021 0.000 0.208 217 G HA3 0.227 4.174 3.960 -0.021 0.000 0.208 217 G C 0.309 175.328 174.900 0.197 0.000 1.159 217 G CA -0.047 45.178 45.100 0.209 0.000 0.784 217 G HN 0.502 nan 8.290 nan 0.000 0.535 218 T N 0.301 114.986 114.554 0.218 0.000 2.779 218 T HA 0.368 4.705 4.350 -0.021 0.000 0.280 218 T C 1.340 176.180 174.700 0.233 0.000 0.987 218 T CA -0.379 61.849 62.100 0.212 0.000 0.966 218 T CB 1.898 70.892 68.868 0.211 0.000 0.933 218 T HN -0.008 nan 8.240 nan 0.000 0.442 219 T N 3.393 118.072 114.554 0.207 0.000 2.701 219 T HA 0.081 4.418 4.350 -0.021 0.000 0.263 219 T C 1.038 175.802 174.700 0.107 0.000 1.040 219 T CA 1.035 63.247 62.100 0.187 0.000 1.147 219 T CB -0.127 68.811 68.868 0.117 0.000 0.865 219 T HN 0.349 nan 8.240 nan 0.000 0.426 220 L N 0.143 121.365 121.223 -0.003 0.000 2.544 220 L HA 0.529 4.856 4.340 -0.021 0.000 0.256 220 L C -0.101 176.649 176.870 -0.199 0.000 1.097 220 L CA -0.995 53.699 54.840 -0.244 0.000 0.812 220 L CB 0.653 42.384 42.059 -0.546 0.000 1.440 220 L HN 0.100 nan 8.230 nan 0.000 0.496 221 L N 1.063 122.037 121.223 -0.415 0.000 2.262 221 L HA 0.366 4.693 4.340 -0.021 0.000 0.288 221 L C -1.448 175.052 176.870 -0.617 0.000 1.035 221 L CA -0.380 54.197 54.840 -0.438 0.000 0.820 221 L CB 0.483 42.255 42.059 -0.478 0.000 1.204 221 L HN 0.428 nan 8.230 nan 0.000 0.424 222 Y N 5.550 125.655 120.300 -0.324 0.000 2.417 222 Y HA 0.454 4.992 4.550 -0.020 0.000 0.336 222 Y C 0.044 175.733 175.900 -0.352 0.000 0.961 222 Y CA -0.337 57.602 58.100 -0.268 0.000 1.215 222 Y CB 1.056 39.419 38.460 -0.162 0.000 1.120 222 Y HN 0.402 nan 8.280 nan 0.000 0.499 223 L N 4.985 126.053 121.223 -0.258 0.000 2.286 223 L HA 0.632 4.959 4.340 -0.021 0.000 0.265 223 L C -2.422 174.346 176.870 -0.171 0.000 1.012 223 L CA -2.720 51.942 54.840 -0.296 0.000 0.818 223 L CB 2.146 43.941 42.059 -0.440 0.000 1.337 223 L HN 0.296 nan 8.230 nan 0.000 0.438 224 P HA 0.007 nan 4.420 nan 0.000 0.267 224 P C 0.006 177.260 177.300 -0.077 0.000 1.200 224 P CA 0.071 63.117 63.100 -0.090 0.000 0.772 224 P CB 0.711 32.359 31.700 -0.087 0.000 0.855 225 A N 2.869 125.680 122.820 -0.015 0.000 1.903 225 A HA -0.252 4.055 4.320 -0.021 0.000 0.219 225 A C 2.037 179.629 177.584 0.013 0.000 1.191 225 A CA 2.898 54.953 52.037 0.030 0.000 0.638 225 A CB -2.193 16.839 19.000 0.053 0.000 0.823 225 A HN 0.653 nan 8.150 nan 0.000 0.451 226 T N -2.258 112.291 114.554 -0.008 0.000 2.684 226 T HA -0.142 4.195 4.350 -0.021 0.000 0.267 226 T C 1.708 176.378 174.700 -0.050 0.000 1.036 226 T CA 1.675 63.774 62.100 -0.002 0.000 1.148 226 T CB -0.966 67.908 68.868 0.011 0.000 0.863 226 T HN 0.115 nan 8.240 nan 0.000 0.436 227 V N 1.493 121.303 119.914 -0.173 0.000 2.307 227 V HA -0.127 3.980 4.120 -0.021 0.000 0.245 227 V C 2.983 178.923 176.094 -0.255 0.000 1.045 227 V CA 1.448 63.510 62.300 -0.397 0.000 1.024 227 V CB -0.740 30.699 31.823 -0.639 0.000 0.651 227 V HN 0.401 nan 8.190 nan 0.000 0.449 228 V N -0.276 119.504 119.914 -0.224 0.000 2.407 228 V HA -0.254 3.853 4.120 -0.021 0.000 0.248 228 V C 2.643 178.644 176.094 -0.155 0.000 1.055 228 V CA 2.328 64.492 62.300 -0.227 0.000 1.049 228 V CB -0.775 30.952 31.823 -0.160 0.000 0.662 228 V HN 0.613 nan 8.190 nan 0.000 0.455 229 S N -0.059 115.619 115.700 -0.036 0.000 2.402 229 S HA -0.121 4.336 4.470 -0.021 0.000 0.229 229 S C 2.084 176.713 174.600 0.048 0.000 1.021 229 S CA 1.406 59.642 58.200 0.061 0.000 0.974 229 S CB -0.255 63.022 63.200 0.129 0.000 0.800 229 S HN 0.610 nan 8.310 nan 0.000 0.484 230 A N -0.165 122.677 122.820 0.036 0.000 1.969 230 A HA 0.020 4.327 4.320 -0.021 0.000 0.218 230 A C 1.946 179.548 177.584 0.030 0.000 1.169 230 A CA 1.374 53.451 52.037 0.067 0.000 0.635 230 A CB -0.943 18.150 19.000 0.154 0.000 0.810 230 A HN 0.744 nan 8.150 nan 0.000 0.445 231 Y N -1.102 119.107 120.300 -0.152 0.000 2.109 231 Y HA -0.186 4.350 4.550 -0.025 0.000 0.285 231 Y C 2.024 177.699 175.900 -0.375 0.000 1.131 231 Y CA 1.729 59.646 58.100 -0.306 0.000 1.121 231 Y CB -0.570 37.542 38.460 -0.580 0.000 0.987 231 Y HN 0.411 nan 8.280 nan 0.000 0.495 232 W N 0.050 121.215 121.300 -0.224 0.000 2.525 232 W HA -0.007 4.643 4.660 -0.017 0.000 0.259 232 W C 2.418 178.843 176.519 -0.157 0.000 1.253 232 W CA 0.765 57.953 57.345 -0.262 0.000 1.262 232 W CB -0.291 28.971 29.460 -0.330 0.000 1.122 232 W HN 0.181 nan 8.180 nan 0.000 0.607 233 A N -0.315 122.537 122.820 0.054 0.000 2.121 233 A HA -0.164 4.144 4.320 -0.021 0.000 0.218 233 A C 1.861 179.435 177.584 -0.016 0.000 1.154 233 A CA 1.018 53.084 52.037 0.049 0.000 0.679 233 A CB -0.232 18.792 19.000 0.040 0.000 0.795 233 A HN 0.189 nan 8.150 nan 0.000 0.458 234 Q N -0.590 119.132 119.800 -0.129 0.000 2.360 234 Q HA 0.164 4.491 4.340 -0.021 0.000 0.202 234 Q C -0.343 175.571 176.000 -0.144 0.000 0.915 234 Q CA 0.308 56.018 55.803 -0.155 0.000 0.943 234 Q CB 0.352 28.942 28.738 -0.247 0.000 1.064 234 Q HN 0.358 nan 8.270 nan 0.000 0.511 235 V N 2.717 122.579 119.914 -0.086 0.000 2.311 235 V HA 0.146 4.253 4.120 -0.021 0.000 0.275 235 V C 0.212 176.369 176.094 0.105 0.000 1.022 235 V CA -0.746 61.562 62.300 0.014 0.000 0.830 235 V CB 1.077 32.974 31.823 0.124 0.000 1.012 235 V HN 0.186 nan 8.190 nan 0.000 0.452 236 S N 3.283 119.029 115.700 0.077 0.000 2.544 236 S HA 0.426 4.883 4.470 -0.021 0.000 0.290 236 S C 0.837 175.509 174.600 0.121 0.000 1.276 236 S CA 0.292 58.543 58.200 0.085 0.000 1.075 236 S CB 0.505 63.742 63.200 0.062 0.000 0.849 236 S HN 2.184 nan 8.310 nan 0.000 0.494 237 G N 2.314 111.180 108.800 0.109 0.000 2.956 237 G HA2 0.110 4.057 3.960 -0.021 0.000 0.263 237 G HA3 0.110 4.057 3.960 -0.021 0.000 0.263 237 G C -0.485 174.492 174.900 0.128 0.000 1.090 237 G CA -0.321 44.843 45.100 0.107 0.000 1.185 237 G HN 1.621 nan 8.290 nan 0.000 0.566 238 K N -2.455 117.967 120.400 0.037 0.000 3.529 238 K HA 0.442 4.749 4.320 -0.021 0.000 0.412 238 K C -0.873 175.557 176.600 -0.283 0.000 1.132 238 K CA -0.447 55.821 56.287 -0.031 0.000 0.912 238 K CB -0.161 32.317 32.500 -0.037 0.000 1.396 238 K HN 0.840 nan 8.250 nan 0.000 0.478 239 S N 1.038 116.440 115.700 -0.497 0.000 2.416 239 S HA 0.338 4.795 4.470 -0.021 0.000 0.287 239 S C -0.572 173.831 174.600 -0.329 0.000 1.139 239 S CA -0.165 57.603 58.200 -0.719 0.000 1.058 239 S CB 0.292 62.980 63.200 -0.853 0.000 0.967 239 S HN 0.608 nan 8.310 nan 0.000 0.495 240 S N 3.687 119.245 115.700 -0.237 0.000 2.457 240 S HA 0.306 4.763 4.470 -0.021 0.000 0.289 240 S C 1.216 175.764 174.600 -0.086 0.000 1.163 240 S CA -0.328 57.800 58.200 -0.120 0.000 1.078 240 S CB 1.484 64.643 63.200 -0.069 0.000 0.987 240 S HN 0.708 nan 8.310 nan 0.000 0.482 241 S N 3.876 119.535 115.700 -0.068 0.000 2.406 241 S HA -0.092 4.365 4.470 -0.021 0.000 0.228 241 S C 1.816 176.399 174.600 -0.028 0.000 1.020 241 S CA 1.489 59.662 58.200 -0.046 0.000 0.965 241 S CB -0.777 62.399 63.200 -0.040 0.000 0.798 241 S HN 0.902 nan 8.310 nan 0.000 0.488 242 S N 1.299 116.982 115.700 -0.027 0.000 2.355 242 S HA -0.017 4.440 4.470 -0.021 0.000 0.222 242 S C 1.839 176.429 174.600 -0.018 0.000 1.031 242 S CA 1.297 59.484 58.200 -0.022 0.000 0.993 242 S CB -0.886 62.300 63.200 -0.023 0.000 0.859 242 S HN 0.402 nan 8.310 nan 0.000 0.453 243 V N 1.343 121.253 119.914 -0.007 0.000 2.591 243 V HA 0.293 4.400 4.120 -0.021 0.000 0.249 243 V C 1.661 177.780 176.094 0.041 0.000 1.053 243 V CA 0.772 63.076 62.300 0.007 0.000 1.068 243 V CB -1.471 30.385 31.823 0.056 0.000 0.689 243 V HN 0.820 nan 8.190 nan 0.000 0.462 244 G N -0.290 108.542 108.800 0.052 0.000 2.325 244 G HA2 0.308 4.255 3.960 -0.021 0.000 0.248 244 G HA3 0.308 4.255 3.960 -0.021 0.000 0.248 244 G C 0.224 175.216 174.900 0.154 0.000 1.108 244 G CA -0.091 45.051 45.100 0.070 0.000 0.881 244 G HN 1.426 nan 8.290 nan 0.000 0.494 245 G N -1.625 107.223 108.800 0.080 0.000 2.341 245 G HA2 0.512 4.459 3.960 -0.021 0.000 0.293 245 G HA3 0.512 4.459 3.960 -0.021 0.000 0.293 245 G C -0.815 173.963 174.900 -0.204 0.000 1.298 245 G CA -0.623 44.485 45.100 0.013 0.000 0.868 245 G HN 0.794 nan 8.290 nan 0.000 0.540 246 Y N 0.189 120.247 120.300 -0.403 0.000 2.402 246 Y HA 0.432 4.970 4.550 -0.020 0.000 0.333 246 Y C 1.199 176.685 175.900 -0.691 0.000 1.076 246 Y CA 0.391 58.100 58.100 -0.653 0.000 1.299 246 Y CB 1.318 39.060 38.460 -1.196 0.000 1.197 246 Y HN 0.612 nan 8.280 nan 0.000 0.517 247 V N 2.429 122.151 119.914 -0.320 0.000 2.960 247 V HA 0.846 4.953 4.120 -0.021 0.000 0.315 247 V C -0.940 175.109 176.094 -0.075 0.000 1.087 247 V CA -1.269 60.931 62.300 -0.167 0.000 0.982 247 V CB 1.946 33.736 31.823 -0.054 0.000 1.039 247 V HN 0.589 nan 8.190 nan 0.000 0.437 248 F N 0.151 120.022 119.950 -0.131 0.000 2.643 248 F HA 0.979 5.494 4.527 -0.019 0.000 0.314 248 F C -3.204 172.624 175.800 0.047 0.000 1.096 248 F CA -3.151 54.836 58.000 -0.021 0.000 0.953 248 F CB 1.084 40.133 39.000 0.082 0.000 1.345 248 F HN 0.314 nan 8.300 nan 0.000 0.468 249 P HA 0.110 nan 4.420 nan 0.000 0.265 249 P C 0.406 177.712 177.300 0.010 0.000 1.222 249 P CA 0.008 63.125 63.100 0.029 0.000 0.767 249 P CB 0.442 32.215 31.700 0.122 0.000 0.801 250 c N 2.062 120.571 118.600 -0.152 0.000 2.400 250 c HA -0.128 4.429 4.570 -0.021 0.000 0.291 250 c C 2.306 176.463 174.090 0.112 0.000 1.372 250 c CA 1.902 58.177 56.329 -0.091 0.000 1.800 250 c CB -1.817 40.644 42.510 -0.082 0.000 1.869 250 c HN 0.623 nan 8.230 nan 0.000 0.533 251 S N 0.093 115.864 115.700 0.119 0.000 2.575 251 S HA 0.397 4.854 4.470 -0.021 0.000 0.215 251 S C 0.696 175.401 174.600 0.175 0.000 0.966 251 S CA 0.415 58.693 58.200 0.129 0.000 0.911 251 S CB -0.125 63.126 63.200 0.085 0.000 0.780 251 S HN 0.545 nan 8.310 nan 0.000 0.514 252 A N 2.416 125.398 122.820 0.271 0.000 2.386 252 A HA 0.534 4.841 4.320 -0.021 0.000 0.248 252 A C 0.563 178.277 177.584 0.218 0.000 1.082 252 A CA -0.230 51.962 52.037 0.259 0.000 0.789 252 A CB -0.012 19.203 19.000 0.359 0.000 1.025 252 A HN 0.511 nan 8.150 nan 0.000 0.490 253 T N 1.266 115.889 114.554 0.114 0.000 2.733 253 T HA 0.535 4.872 4.350 -0.021 0.000 0.294 253 T C -0.165 174.530 174.700 -0.009 0.000 0.956 253 T CA -0.418 61.721 62.100 0.065 0.000 0.987 253 T CB 0.094 68.987 68.868 0.042 0.000 0.920 253 T HN 0.401 nan 8.240 nan 0.000 0.470 254 L N 5.779 126.982 121.223 -0.033 0.000 2.360 254 L HA 0.351 4.678 4.340 -0.021 0.000 0.276 254 L C -1.600 175.226 176.870 -0.074 0.000 1.121 254 L CA -2.003 52.765 54.840 -0.119 0.000 0.845 254 L CB 0.353 42.345 42.059 -0.112 0.000 1.143 254 L HN 0.457 nan 8.230 nan 0.000 0.452 255 P HA 0.109 nan 4.420 nan 0.000 0.274 255 P C -0.418 176.924 177.300 0.070 0.000 1.237 255 P CA -0.517 62.538 63.100 -0.074 0.000 0.793 255 P CB 0.964 32.557 31.700 -0.179 0.000 0.977 256 S N 1.121 116.849 115.700 0.047 0.000 2.600 256 S HA 0.404 4.861 4.470 -0.021 0.000 0.265 256 S C -0.467 174.246 174.600 0.189 0.000 1.325 256 S CA -0.410 57.828 58.200 0.064 0.000 1.002 256 S CB 0.078 63.261 63.200 -0.030 0.000 0.921 256 S HN 0.419 nan 8.310 nan 0.000 0.554 257 F N 0.569 120.505 119.950 -0.023 0.000 2.493 257 F HA 0.493 5.008 4.527 -0.020 0.000 0.329 257 F C -0.353 175.476 175.800 0.048 0.000 1.126 257 F CA -0.342 57.650 58.000 -0.013 0.000 0.937 257 F CB 1.876 40.748 39.000 -0.213 0.000 1.146 257 F HN 0.649 nan 8.300 nan 0.000 0.442 258 T N 7.663 121.883 114.554 -0.556 0.000 2.758 258 T HA 0.470 4.808 4.350 -0.021 0.000 0.285 258 T C -0.924 173.613 174.700 -0.272 0.000 0.981 258 T CA -0.215 61.705 62.100 -0.299 0.000 0.965 258 T CB 0.248 69.029 68.868 -0.145 0.000 0.927 258 T HN 0.401 nan 8.240 nan 0.000 0.448 259 F N 0.576 120.503 119.950 -0.038 0.000 2.522 259 F HA 0.861 5.379 4.527 -0.016 0.000 0.324 259 F C 0.279 176.194 175.800 0.192 0.000 1.077 259 F CA -1.442 56.647 58.000 0.149 0.000 0.944 259 F CB 0.954 40.184 39.000 0.383 0.000 1.175 259 F HN 0.567 nan 8.300 nan 0.000 0.468 260 G N 1.329 110.403 108.800 0.456 0.000 2.356 260 G HA2 0.510 4.457 3.960 -0.021 0.000 0.298 260 G HA3 0.510 4.457 3.960 -0.021 0.000 0.298 260 G C -1.351 173.722 174.900 0.287 0.000 1.145 260 G CA -0.650 44.631 45.100 0.302 0.000 0.850 260 G HN 1.398 nan 8.290 nan 0.000 0.487 261 V N 2.832 122.798 119.914 0.087 0.000 2.357 261 V HA 0.738 4.845 4.120 -0.021 0.000 0.281 261 V C 0.771 176.898 176.094 0.056 0.000 1.015 261 V CA 0.906 63.275 62.300 0.115 0.000 0.827 261 V CB 0.307 32.040 31.823 -0.150 0.000 1.018 261 V HN 2.247 nan 8.190 nan 0.000 0.432 262 G N 5.822 114.692 108.800 0.117 0.000 2.561 262 G HA2 -0.324 3.623 3.960 -0.021 0.000 0.289 262 G HA3 -0.324 3.623 3.960 -0.021 0.000 0.289 262 G C 0.892 175.792 174.900 -0.001 0.000 1.169 262 G CA 0.772 45.910 45.100 0.063 0.000 0.980 262 G HN 1.963 nan 8.290 nan 0.000 0.550 263 S N 0.923 116.599 115.700 -0.041 0.000 2.575 263 S HA 0.644 5.101 4.470 -0.021 0.000 0.215 263 S C 1.003 175.508 174.600 -0.158 0.000 0.966 263 S CA 1.180 59.319 58.200 -0.101 0.000 0.911 263 S CB 0.420 63.575 63.200 -0.076 0.000 0.780 263 S HN 1.799 nan 8.310 nan 0.000 0.514 264 A N 2.324 125.063 122.820 -0.136 0.000 2.257 264 A HA 0.746 5.053 4.320 -0.021 0.000 0.289 264 A C 0.190 177.633 177.584 -0.236 0.000 1.095 264 A CA -0.709 51.226 52.037 -0.170 0.000 0.836 264 A CB 0.616 19.533 19.000 -0.137 0.000 1.111 264 A HN 0.279 nan 8.150 nan 0.000 0.497 265 R N 0.781 121.125 120.500 -0.259 0.000 2.532 265 R HA 0.411 4.739 4.340 -0.021 0.000 0.297 265 R C -1.554 174.538 176.300 -0.347 0.000 0.984 265 R CA -0.524 55.392 56.100 -0.306 0.000 0.884 265 R CB 1.403 31.528 30.300 -0.291 0.000 1.182 265 R HN 0.567 nan 8.270 nan 0.000 0.442 266 I N 3.655 123.885 120.570 -0.567 0.000 2.339 266 I HA 0.286 4.443 4.170 -0.021 0.000 0.290 266 I C 0.262 176.095 176.117 -0.474 0.000 0.994 266 I CA -0.887 60.038 61.300 -0.626 0.000 1.191 266 I CB 1.656 38.983 38.000 -1.122 0.000 1.343 266 I HN 0.176 nan 8.210 nan 0.000 0.458 267 V N 7.510 127.272 119.914 -0.254 0.000 2.370 267 V HA 0.386 4.493 4.120 -0.021 0.000 0.279 267 V C 0.411 176.422 176.094 -0.138 0.000 1.029 267 V CA -0.549 61.653 62.300 -0.164 0.000 0.870 267 V CB 1.729 33.462 31.823 -0.149 0.000 0.984 267 V HN 0.424 nan 8.190 nan 0.000 0.451 268 I N 7.530 128.069 120.570 -0.052 0.000 2.291 268 I HA 0.290 4.447 4.170 -0.021 0.000 0.292 268 I C -2.236 173.713 176.117 -0.280 0.000 1.064 268 I CA -1.860 59.356 61.300 -0.140 0.000 1.269 268 I CB 1.220 39.281 38.000 0.103 0.000 1.418 268 I HN 0.390 nan 8.210 nan 0.000 0.485 269 P HA -0.018 nan 4.420 nan 0.000 0.267 269 P C 1.129 178.286 177.300 -0.238 0.000 1.200 269 P CA 0.139 62.987 63.100 -0.421 0.000 0.772 269 P CB 0.759 32.105 31.700 -0.588 0.000 0.855 270 G N 1.994 110.741 108.800 -0.088 0.000 2.450 270 G HA2 -0.262 3.685 3.960 -0.021 0.000 0.220 270 G HA3 -0.262 3.685 3.960 -0.021 0.000 0.220 270 G C 1.041 175.973 174.900 0.053 0.000 1.130 270 G CA 0.545 45.646 45.100 0.001 0.000 0.760 270 G HN 0.399 nan 8.290 nan 0.000 0.557 271 D N -0.207 120.224 120.400 0.052 0.000 2.182 271 D HA -0.104 4.523 4.640 -0.021 0.000 0.201 271 D C 1.914 178.338 176.300 0.206 0.000 0.986 271 D CA 0.697 54.780 54.000 0.138 0.000 0.847 271 D CB -0.210 40.651 40.800 0.101 0.000 0.942 271 D HN 0.394 nan 8.370 nan 0.000 0.467 272 Y N 0.024 120.213 120.300 -0.185 0.000 2.439 272 Y HA 0.056 4.595 4.550 -0.017 0.000 0.292 272 Y C 2.103 178.087 175.900 0.139 0.000 1.130 272 Y CA -0.030 58.023 58.100 -0.079 0.000 1.254 272 Y CB -0.502 37.889 38.460 -0.116 0.000 1.000 272 Y HN 0.023 nan 8.280 nan 0.000 0.554 273 I N -0.633 120.105 120.570 0.281 0.000 3.578 273 I HA -0.050 4.107 4.170 -0.021 0.000 0.295 273 I C 0.362 176.760 176.117 0.469 0.000 1.280 273 I CA 0.357 61.832 61.300 0.292 0.000 1.347 273 I CB 0.005 38.018 38.000 0.022 0.000 1.051 273 I HN -0.085 nan 8.210 nan 0.000 0.460 274 D N 0.407 121.051 120.400 0.406 0.000 2.316 274 D HA 0.075 4.702 4.640 -0.021 0.000 0.245 274 D C -0.145 176.384 176.300 0.382 0.000 1.171 274 D CA -0.092 54.230 54.000 0.537 0.000 0.856 274 D CB 0.586 41.665 40.800 0.465 0.000 1.090 274 D HN -0.004 nan 8.370 nan 0.000 0.476 275 F N 2.520 122.722 119.950 0.420 0.000 2.772 275 F HA 0.362 4.876 4.527 -0.022 0.000 0.302 275 F C 1.409 177.362 175.800 0.255 0.000 1.136 275 F CA 0.294 58.492 58.000 0.330 0.000 1.322 275 F CB 0.311 39.533 39.000 0.371 0.000 0.967 275 F HN 0.620 nan 8.300 nan 0.000 0.513 276 G N 1.175 110.138 108.800 0.273 0.000 2.877 276 G HA2 -0.225 3.722 3.960 -0.021 0.000 0.279 276 G HA3 -0.225 3.722 3.960 -0.021 0.000 0.279 276 G C -2.797 172.162 174.900 0.100 0.000 1.431 276 G CA -1.452 43.733 45.100 0.142 0.000 0.883 276 G HN 0.040 nan 8.290 nan 0.000 0.547 277 P HA 0.152 nan 4.420 nan 0.000 0.262 277 P C 1.610 178.917 177.300 0.011 0.000 1.182 277 P CA 0.418 63.515 63.100 -0.005 0.000 0.761 277 P CB 0.201 31.893 31.700 -0.013 0.000 0.795 278 I N -0.415 120.156 120.570 0.001 0.000 2.423 278 I HA -0.107 4.050 4.170 -0.021 0.000 0.254 278 I C 0.372 176.458 176.117 -0.052 0.000 1.151 278 I CA 1.509 62.793 61.300 -0.027 0.000 1.421 278 I CB -0.032 37.959 38.000 -0.016 0.000 1.079 278 I HN 0.099 nan 8.210 nan 0.000 0.431 279 S N -0.207 115.472 115.700 -0.036 0.000 2.537 279 S HA 0.341 4.798 4.470 -0.021 0.000 0.270 279 S C -0.374 174.210 174.600 -0.027 0.000 1.142 279 S CA -0.583 57.596 58.200 -0.036 0.000 0.870 279 S CB 1.846 65.024 63.200 -0.037 0.000 1.112 279 S HN 0.312 nan 8.310 nan 0.000 0.466 280 T N 2.253 116.792 114.554 -0.025 0.000 2.849 280 T HA 0.363 4.700 4.350 -0.021 0.000 0.289 280 T C 1.192 175.880 174.700 -0.020 0.000 1.010 280 T CA 1.352 63.440 62.100 -0.021 0.000 1.161 280 T CB -0.153 68.703 68.868 -0.021 0.000 0.989 280 T HN 1.426 nan 8.240 nan 0.000 0.523 281 G N 2.772 111.561 108.800 -0.018 0.000 2.165 281 G HA2 -0.162 3.786 3.960 -0.021 0.000 0.226 281 G HA3 -0.162 3.786 3.960 -0.021 0.000 0.226 281 G C 0.186 175.075 174.900 -0.018 0.000 1.035 281 G CA -0.195 44.895 45.100 -0.016 0.000 0.744 281 G HN 1.195 nan 8.290 nan 0.000 0.501 282 S N -2.158 113.489 115.700 -0.089 0.000 3.574 282 S HA -0.199 4.258 4.470 -0.021 0.000 0.855 282 S C 0.678 175.166 174.600 -0.187 0.000 1.158 282 S CA 0.653 58.772 58.200 -0.135 0.000 1.026 282 S CB -0.716 62.437 63.200 -0.077 0.000 1.064 282 S HN 1.466 nan 8.310 nan 0.000 0.286 283 c N 4.826 123.177 118.600 -0.416 0.000 2.391 283 c HA 0.694 5.251 4.570 -0.021 0.000 0.339 283 c C 0.266 174.211 174.090 -0.242 0.000 1.205 283 c CA -0.628 55.427 56.329 -0.457 0.000 1.937 283 c CB 0.673 42.622 42.510 -0.934 0.000 2.341 283 c HN 0.765 nan 8.230 nan 0.000 0.516 284 F N 2.101 122.026 119.950 -0.042 0.000 2.420 284 F HA 0.517 5.032 4.527 -0.021 0.000 0.352 284 F C 0.860 176.909 175.800 0.415 0.000 1.108 284 F CA -0.044 58.031 58.000 0.125 0.000 1.162 284 F CB 0.599 39.672 39.000 0.122 0.000 1.118 284 F HN 0.691 nan 8.300 nan 0.000 0.510 285 G N 2.983 111.689 108.800 -0.157 0.000 2.467 285 G HA2 0.382 4.330 3.960 -0.021 0.000 0.257 285 G HA3 0.382 4.330 3.960 -0.021 0.000 0.257 285 G C 0.811 175.743 174.900 0.053 0.000 1.227 285 G CA -0.232 45.021 45.100 0.255 0.000 0.835 285 G HN 0.998 nan 8.290 nan 0.000 0.556 286 G N 0.296 109.271 108.800 0.292 0.000 2.880 286 G HA2 0.168 4.115 3.960 -0.021 0.000 0.209 286 G HA3 0.168 4.115 3.960 -0.021 0.000 0.209 286 G C 0.529 175.285 174.900 -0.239 0.000 1.157 286 G CA -0.094 44.995 45.100 -0.018 0.000 0.779 286 G HN 0.523 nan 8.290 nan 0.000 0.539 287 I N 1.430 121.902 120.570 -0.164 0.000 2.359 287 I HA 0.309 4.466 4.170 -0.021 0.000 0.284 287 I C -0.745 175.281 176.117 -0.151 0.000 1.018 287 I CA -0.594 60.471 61.300 -0.392 0.000 1.173 287 I CB 1.489 38.994 38.000 -0.826 0.000 1.326 287 I HN -0.035 nan 8.210 nan 0.000 0.462 288 Q N 3.319 122.896 119.800 -0.373 0.000 2.378 288 Q HA 0.478 4.805 4.340 -0.021 0.000 0.276 288 Q C -0.178 175.770 176.000 -0.086 0.000 1.083 288 Q CA -0.584 55.108 55.803 -0.185 0.000 0.856 288 Q CB 2.282 30.852 28.738 -0.281 0.000 1.383 288 Q HN 0.605 nan 8.270 nan 0.000 0.458 295 A N 1.834 124.677 122.820 0.039 0.000 2.009 295 A HA 0.177 4.484 4.320 -0.021 0.000 0.222 295 A C 2.035 179.628 177.584 0.016 0.000 1.175 295 A CA 2.100 54.152 52.037 0.025 0.000 0.651 295 A CB -1.339 17.681 19.000 0.034 0.000 0.815 295 A HN 1.248 nan 8.150 nan 0.000 0.459 296 G N -1.664 107.146 108.800 0.016 0.000 3.088 296 G HA2 0.315 4.262 3.960 -0.021 0.000 0.217 296 G HA3 0.315 4.262 3.960 -0.021 0.000 0.217 296 G C 1.182 176.071 174.900 -0.019 0.000 1.159 296 G CA 0.532 45.634 45.100 0.003 0.000 0.760 296 G HN 0.464 nan 8.290 nan 0.000 0.550 297 I N -0.282 120.264 120.570 -0.041 0.000 2.628 297 I HA 0.237 4.394 4.170 -0.021 0.000 0.255 297 I C 2.228 178.320 176.117 -0.042 0.000 1.119 297 I CA 1.087 62.343 61.300 -0.074 0.000 1.448 297 I CB 0.293 38.200 38.000 -0.155 0.000 1.133 297 I HN 0.236 nan 8.210 nan 0.000 0.438 298 G N 1.435 110.219 108.800 -0.028 0.000 2.213 298 G HA2 -0.225 3.722 3.960 -0.021 0.000 0.226 298 G HA3 -0.225 3.722 3.960 -0.021 0.000 0.226 298 G C 0.147 175.040 174.900 -0.013 0.000 0.992 298 G CA 0.042 45.137 45.100 -0.010 0.000 0.632 298 G HN 0.295 nan 8.290 nan 0.000 0.511 299 I N 0.718 121.266 120.570 -0.038 0.000 2.775 299 I HA 0.336 4.493 4.170 -0.021 0.000 0.295 299 I C -1.253 174.828 176.117 -0.060 0.000 1.287 299 I CA -1.088 60.186 61.300 -0.042 0.000 1.029 299 I CB 1.637 39.601 38.000 -0.060 0.000 1.282 299 I HN 0.005 nan 8.210 nan 0.000 0.426 300 N N 7.614 126.284 118.700 -0.050 0.000 2.520 300 N HA 0.422 5.150 4.740 -0.021 0.000 0.273 300 N C -0.888 174.589 175.510 -0.055 0.000 1.155 300 N CA 0.166 53.167 53.050 -0.082 0.000 0.967 300 N CB 1.428 39.840 38.487 -0.124 0.000 1.092 300 N HN 0.403 nan 8.380 nan 0.000 0.457 301 I N 2.297 122.827 120.570 -0.066 0.000 2.382 301 I HA 0.241 4.398 4.170 -0.021 0.000 0.286 301 I C -0.466 175.618 176.117 -0.055 0.000 1.002 301 I CA -0.682 60.639 61.300 0.035 0.000 1.135 301 I CB 0.812 38.860 38.000 0.080 0.000 1.288 301 I HN 0.245 nan 8.210 nan 0.000 0.448 302 F N 5.062 125.071 119.950 0.099 0.000 2.567 302 F HA 0.330 4.843 4.527 -0.023 0.000 0.352 302 F C 1.287 177.183 175.800 0.160 0.000 1.229 302 F CA -0.195 57.857 58.000 0.087 0.000 1.228 302 F CB 0.263 39.360 39.000 0.161 0.000 1.568 302 F HN 0.468 nan 8.300 nan 0.000 0.634 303 G N 1.135 110.062 108.800 0.213 0.000 2.508 303 G HA2 0.016 3.963 3.960 -0.021 0.000 0.278 303 G HA3 0.016 3.963 3.960 -0.021 0.000 0.278 303 G C 0.746 175.797 174.900 0.252 0.000 1.389 303 G CA -0.432 44.811 45.100 0.239 0.000 1.050 303 G HN 0.372 nan 8.290 nan 0.000 0.522 304 D N -1.001 119.561 120.400 0.271 0.000 2.172 304 D HA -0.158 4.469 4.640 -0.021 0.000 0.196 304 D C 2.675 179.167 176.300 0.321 0.000 0.999 304 D CA 0.927 55.111 54.000 0.307 0.000 0.856 304 D CB -0.424 40.637 40.800 0.436 0.000 0.934 304 D HN 0.058 nan 8.370 nan 0.000 0.453 305 V N 1.108 121.205 119.914 0.306 0.000 2.324 305 V HA -0.275 3.832 4.120 -0.021 0.000 0.250 305 V C 2.416 178.703 176.094 0.322 0.000 1.060 305 V CA 2.075 64.573 62.300 0.331 0.000 1.042 305 V CB -0.617 31.331 31.823 0.208 0.000 0.650 305 V HN 0.260 nan 8.190 nan 0.000 0.450 306 A N -1.031 121.949 122.820 0.266 0.000 1.943 306 A HA 0.108 4.415 4.320 -0.021 0.000 0.213 306 A C 2.119 179.959 177.584 0.426 0.000 1.181 306 A CA 0.700 52.940 52.037 0.338 0.000 0.653 306 A CB -0.267 18.846 19.000 0.189 0.000 0.833 306 A HN 0.449 nan 8.150 nan 0.000 0.451 307 L N 0.519 121.954 121.223 0.353 0.000 2.046 307 L HA -0.186 4.141 4.340 -0.021 0.000 0.208 307 L C 2.524 179.531 176.870 0.228 0.000 1.077 307 L CA 1.840 56.862 54.840 0.304 0.000 0.747 307 L CB -0.526 41.670 42.059 0.228 0.000 0.896 307 L HN 0.562 nan 8.230 nan 0.000 0.432 308 K N 0.790 121.327 120.400 0.228 0.000 2.515 308 K HA -0.041 4.266 4.320 -0.021 0.000 0.196 308 K C 1.543 178.336 176.600 0.322 0.000 1.038 308 K CA 1.112 57.516 56.287 0.195 0.000 0.967 308 K CB -0.039 32.569 32.500 0.181 0.000 0.780 308 K HN 0.216 nan 8.250 nan 0.000 0.483 309 A N 0.827 123.867 122.820 0.366 0.000 2.251 309 A HA 0.432 4.739 4.320 -0.021 0.000 0.209 309 A C 0.774 178.476 177.584 0.197 0.000 1.187 309 A CA 0.306 52.513 52.037 0.283 0.000 0.823 309 A CB 0.029 19.138 19.000 0.182 0.000 0.846 309 A HN 0.482 nan 8.150 nan 0.000 0.486 310 A N -1.354 121.599 122.820 0.221 0.000 2.566 310 A HA 0.630 4.937 4.320 -0.021 0.000 0.292 310 A C -1.039 176.622 177.584 0.128 0.000 1.112 310 A CA -0.607 51.540 52.037 0.184 0.000 0.707 310 A CB 0.497 19.669 19.000 0.287 0.000 1.302 310 A HN 0.601 nan 8.150 nan 0.000 0.409 311 F N 2.087 122.002 119.950 -0.059 0.000 2.413 311 F HA 0.545 5.059 4.527 -0.021 0.000 0.359 311 F C -0.541 175.060 175.800 -0.331 0.000 1.122 311 F CA -0.179 57.733 58.000 -0.147 0.000 1.160 311 F CB 0.709 39.656 39.000 -0.088 0.000 1.146 311 F HN 0.262 nan 8.300 nan 0.000 0.514 312 V N 7.279 126.711 119.914 -0.803 0.000 2.398 312 V HA 0.367 4.475 4.120 -0.021 0.000 0.286 312 V C -0.453 175.004 176.094 -1.062 0.000 1.026 312 V CA -0.867 60.853 62.300 -0.968 0.000 0.868 312 V CB 1.328 32.636 31.823 -0.859 0.000 0.982 312 V HN 0.537 nan 8.190 nan 0.000 0.443 313 V N 5.438 124.727 119.914 -1.043 0.000 2.347 313 V HA 0.439 4.546 4.120 -0.021 0.000 0.280 313 V C -0.579 174.948 176.094 -0.946 0.000 1.021 313 V CA -0.376 61.454 62.300 -0.784 0.000 0.847 313 V CB 1.092 32.648 31.823 -0.445 0.000 0.990 313 V HN 0.679 nan 8.190 nan 0.000 0.444 314 F N 3.587 122.884 119.950 -1.089 0.000 2.351 314 F HA 0.356 4.871 4.527 -0.021 0.000 0.362 314 F C 0.899 176.252 175.800 -0.745 0.000 1.131 314 F CA -0.586 56.576 58.000 -1.396 0.000 1.187 314 F CB 0.416 37.776 39.000 -2.734 0.000 1.434 314 F HN 0.424 nan 8.300 nan 0.000 0.553 315 N N 2.369 121.033 118.700 -0.061 0.000 2.402 315 N HA 0.064 4.791 4.740 -0.021 0.000 0.259 315 N C 0.941 176.754 175.510 0.505 0.000 1.167 315 N CA 0.114 53.290 53.050 0.210 0.000 0.949 315 N CB 1.285 39.885 38.487 0.189 0.000 1.212 315 N HN 0.777 nan 8.380 nan 0.000 0.493 316 G N 2.050 111.228 108.800 0.629 0.000 3.332 316 G HA2 0.246 4.193 3.960 -0.021 0.000 0.242 316 G HA3 0.246 4.193 3.960 -0.021 0.000 0.242 316 G C 0.706 175.854 174.900 0.415 0.000 1.276 316 G CA -0.134 45.432 45.100 0.776 0.000 0.988 316 G HN 0.704 nan 8.290 nan 0.000 0.517 317 A N -0.463 122.541 122.820 0.307 0.000 2.387 317 A HA 0.402 4.709 4.320 -0.021 0.000 0.251 317 A C 1.583 179.258 177.584 0.152 0.000 1.113 317 A CA 0.268 52.414 52.037 0.181 0.000 0.794 317 A CB 0.000 19.077 19.000 0.127 0.000 1.069 317 A HN 0.137 nan 8.150 nan 0.000 0.506 318 T N 1.789 116.398 114.554 0.092 0.000 3.576 318 T HA 0.175 4.513 4.350 -0.021 0.000 0.264 318 T C -2.138 172.596 174.700 0.057 0.000 1.208 318 T CA 0.976 63.114 62.100 0.063 0.000 1.000 318 T CB -1.288 67.602 68.868 0.037 0.000 0.949 318 T HN 0.553 nan 8.240 nan 0.000 0.574 319 P HA 0.437 nan 4.420 nan 0.000 0.379 319 P C -1.337 176.113 177.300 0.251 0.000 1.503 319 P CA -0.624 62.631 63.100 0.258 0.000 1.445 319 P CB 2.249 34.103 31.700 0.258 0.000 2.698 320 T N -0.959 113.781 114.554 0.311 0.000 2.883 320 T HA 0.760 5.098 4.350 -0.021 0.000 0.301 320 T C -1.069 173.757 174.700 0.209 0.000 1.158 320 T CA -0.846 61.406 62.100 0.254 0.000 1.007 320 T CB 1.063 70.050 68.868 0.198 0.000 1.186 320 T HN 0.233 nan 8.240 nan 0.000 0.499 321 L N 1.282 122.534 121.223 0.048 0.000 2.322 321 L HA 0.719 5.046 4.340 -0.021 0.000 0.281 321 L C 0.504 177.086 176.870 -0.479 0.000 1.014 321 L CA -0.809 53.811 54.840 -0.366 0.000 0.815 321 L CB 1.568 43.324 42.059 -0.506 0.000 1.247 321 L HN 1.077 nan 8.230 nan 0.000 0.421 322 G N 2.882 111.190 108.800 -0.820 0.000 2.372 322 G HA2 0.623 4.570 3.960 -0.021 0.000 0.323 322 G HA3 0.623 4.570 3.960 -0.021 0.000 0.323 322 G C -1.409 172.871 174.900 -1.033 0.000 1.152 322 G CA -0.228 44.254 45.100 -1.030 0.000 0.906 322 G HN 0.312 nan 8.290 nan 0.000 0.460 323 F N 1.230 120.816 119.950 -0.607 0.000 2.493 323 F HA 0.690 5.203 4.527 -0.023 0.000 0.329 323 F C 0.416 176.006 175.800 -0.350 0.000 1.126 323 F CA -0.525 57.217 58.000 -0.429 0.000 0.937 323 F CB 2.683 41.457 39.000 -0.376 0.000 1.146 323 F HN 0.676 nan 8.300 nan 0.000 0.442 324 A N 1.884 124.649 122.820 -0.091 0.000 2.435 324 A HA 0.762 5.069 4.320 -0.021 0.000 0.304 324 A C -0.634 176.955 177.584 0.008 0.000 1.064 324 A CA -0.727 51.240 52.037 -0.116 0.000 0.727 324 A CB 1.135 19.920 19.000 -0.358 0.000 1.284 324 A HN 0.593 nan 8.150 nan 0.000 0.415 325 S N 0.697 116.393 115.700 -0.007 0.000 2.584 325 S HA 0.454 4.911 4.470 -0.021 0.000 0.270 325 S C 0.250 174.893 174.600 0.070 0.000 1.346 325 S CA -0.041 58.168 58.200 0.014 0.000 1.018 325 S CB 0.447 63.632 63.200 -0.026 0.000 0.899 325 S HN 0.782 nan 8.310 nan 0.000 0.542 326 K N 0.000 120.442 120.400 0.070 0.000 2.780 326 K HA 0.000 4.307 4.320 -0.021 0.000 0.191 326 K CA 0.000 56.337 56.287 0.083 0.000 0.838 326 K CB 0.000 32.584 32.500 0.141 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543