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 1epo_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 0.000 174.679 174.600 0.132 0.000 1.055 -2 S CA 0.000 58.245 58.200 0.074 0.000 1.107 -2 S CB 0.000 63.233 63.200 0.055 0.000 0.593 -1 T N -1.112 113.523 114.554 0.136 0.000 2.865 -1 T HA 0.959 5.293 4.350 -0.028 0.000 0.294 -1 T C 0.095 174.953 174.700 0.263 0.000 1.119 -1 T CA -0.487 61.759 62.100 0.244 0.000 1.007 -1 T CB 1.330 70.293 68.868 0.159 0.000 1.225 -1 T HN 1.885 nan 8.240 nan 0.000 0.515 0 G N -0.652 108.398 108.800 0.417 0.000 2.696 0 G HA2 0.589 4.532 3.960 -0.028 0.000 0.295 0 G HA3 0.589 4.532 3.960 -0.028 0.000 0.295 0 G C -1.453 173.774 174.900 0.545 0.000 1.398 0 G CA -0.744 44.584 45.100 0.381 0.000 0.920 0 G HN 0.967 nan 8.290 nan 0.000 0.492 1 S N -0.513 115.438 115.700 0.418 0.000 2.775 1 S HA 0.745 5.199 4.470 -0.028 0.000 0.277 1 S C -0.384 174.374 174.600 0.263 0.000 1.156 1 S CA 0.075 58.500 58.200 0.376 0.000 1.081 1 S CB 0.579 64.012 63.200 0.389 0.000 1.054 1 S HN 1.760 nan 8.310 nan 0.000 0.482 2 A N 3.440 126.413 122.820 0.255 0.000 2.386 2 A HA 0.792 5.096 4.320 -0.028 0.000 0.311 2 A C -0.058 177.584 177.584 0.095 0.000 1.068 2 A CA -0.678 51.456 52.037 0.161 0.000 0.743 2 A CB 1.473 20.573 19.000 0.166 0.000 1.258 2 A HN 0.622 nan 8.150 nan 0.000 0.429 3 T N 2.005 116.586 114.554 0.046 0.000 2.761 3 T HA 0.432 4.766 4.350 -0.028 0.000 0.296 3 T C 0.337 175.024 174.700 -0.023 0.000 0.934 3 T CA 0.581 62.685 62.100 0.006 0.000 1.091 3 T CB 0.456 69.331 68.868 0.012 0.000 0.896 3 T HN 0.732 nan 8.240 nan 0.000 0.515 4 T N 2.784 117.309 114.554 -0.049 0.000 2.925 4 T HA 0.586 4.919 4.350 -0.028 0.000 0.285 4 T C -0.528 174.207 174.700 0.058 0.000 1.021 4 T CA -0.483 61.604 62.100 -0.023 0.000 1.042 4 T CB 0.954 69.793 68.868 -0.047 0.000 1.037 4 T HN 0.524 nan 8.240 nan 0.000 0.481 5 T N 6.053 120.663 114.554 0.093 0.000 2.881 5 T HA 0.523 4.856 4.350 -0.028 0.000 0.290 5 T C -2.729 171.982 174.700 0.019 0.000 1.000 5 T CA -0.996 61.145 62.100 0.069 0.000 0.978 5 T CB 1.820 70.691 68.868 0.006 0.000 0.997 5 T HN 0.509 nan 8.240 nan 0.000 0.443 6 P HA 0.103 nan 4.420 nan 0.000 0.266 6 P C 1.163 178.330 177.300 -0.222 0.000 1.195 6 P CA -0.215 62.651 63.100 -0.390 0.000 0.768 6 P CB 0.577 32.019 31.700 -0.431 0.000 0.838 7 I N -0.563 119.883 120.570 -0.206 0.000 2.916 7 I HA -0.091 4.062 4.170 -0.028 0.000 0.267 7 I C 0.102 176.153 176.117 -0.110 0.000 1.263 7 I CA 0.950 62.178 61.300 -0.119 0.000 1.471 7 I CB -0.546 37.406 38.000 -0.079 0.000 1.089 7 I HN 0.254 nan 8.210 nan 0.000 0.468 8 D N -0.460 119.855 120.400 -0.142 0.000 2.865 8 D HA 0.086 4.710 4.640 -0.028 0.000 0.343 8 D C 0.160 176.369 176.300 -0.151 0.000 1.372 8 D CA 0.030 53.961 54.000 -0.115 0.000 0.862 8 D CB 0.364 41.116 40.800 -0.079 0.000 1.425 8 D HN -0.053 nan 8.370 nan 0.000 0.501 9 S N -1.221 114.382 115.700 -0.162 0.000 2.556 9 S HA 0.190 4.643 4.470 -0.028 0.000 0.216 9 S C 1.254 175.654 174.600 -0.334 0.000 0.970 9 S CA -0.327 57.711 58.200 -0.270 0.000 0.912 9 S CB -0.420 62.618 63.200 -0.269 0.000 0.790 9 S HN 0.455 nan 8.310 nan 0.000 0.504 10 L N 0.943 122.055 121.223 -0.185 0.000 2.607 10 L HA 0.251 4.574 4.340 -0.028 0.000 0.228 10 L C -0.324 176.478 176.870 -0.115 0.000 1.123 10 L CA -0.068 54.681 54.840 -0.151 0.000 0.890 10 L CB -0.342 41.702 42.059 -0.026 0.000 1.103 10 L HN 0.123 nan 8.230 nan 0.000 0.468 11 D N 0.309 120.636 120.400 -0.123 0.000 2.746 11 D HA -0.210 4.414 4.640 -0.028 0.000 0.236 11 D C 0.754 177.008 176.300 -0.075 0.000 1.129 11 D CA 0.628 54.483 54.000 -0.241 0.000 0.691 11 D CB -0.802 39.941 40.800 -0.095 0.000 1.077 11 D HN 0.250 nan 8.370 nan 0.000 0.432 12 D N -0.599 119.802 120.400 0.002 0.000 2.218 12 D HA 0.083 4.706 4.640 -0.028 0.000 0.204 12 D C 0.951 177.292 176.300 0.069 0.000 0.976 12 D CA 1.774 55.856 54.000 0.138 0.000 0.853 12 D CB 0.297 41.151 40.800 0.089 0.000 0.939 12 D HN 0.599 nan 8.370 nan 0.000 0.481 13 A N -0.984 121.775 122.820 -0.101 0.000 2.569 13 A HA 0.465 4.768 4.320 -0.028 0.000 0.292 13 A C -2.003 175.420 177.584 -0.268 0.000 1.032 13 A CA -0.753 51.264 52.037 -0.033 0.000 0.669 13 A CB 0.371 19.405 19.000 0.056 0.000 1.290 13 A HN -0.009 nan 8.150 nan 0.000 0.422 14 Y N 0.847 121.176 120.300 0.050 0.000 2.328 14 Y HA 0.603 5.135 4.550 -0.029 0.000 0.333 14 Y C 0.482 176.377 175.900 -0.008 0.000 0.958 14 Y CA -0.526 57.586 58.100 0.019 0.000 1.167 14 Y CB 1.422 39.897 38.460 0.024 0.000 1.151 14 Y HN 0.701 nan 8.280 nan 0.000 0.470 15 I N -0.218 120.396 120.570 0.073 0.000 2.607 15 I HA 0.852 5.006 4.170 -0.028 0.000 0.305 15 I C -0.482 175.591 176.117 -0.074 0.000 0.995 15 I CA -0.677 60.620 61.300 -0.004 0.000 1.148 15 I CB 2.156 40.148 38.000 -0.015 0.000 1.323 15 I HN 0.392 nan 8.210 nan 0.000 0.461 16 T N 4.206 118.657 114.554 -0.172 0.000 2.928 16 T HA 0.411 4.745 4.350 -0.028 0.000 0.296 16 T C -2.769 171.848 174.700 -0.138 0.000 1.000 16 T CA -1.060 60.871 62.100 -0.281 0.000 0.989 16 T CB 1.852 70.215 68.868 -0.842 0.000 1.005 16 T HN 0.484 nan 8.240 nan 0.000 0.442 17 P HA 0.331 nan 4.420 nan 0.000 0.267 17 P C -0.963 176.330 177.300 -0.013 0.000 1.205 17 P CA -0.236 62.846 63.100 -0.031 0.000 0.765 17 P CB 0.574 32.263 31.700 -0.019 0.000 0.828 18 V N 4.201 124.105 119.914 -0.017 0.000 2.709 18 V HA 0.272 4.376 4.120 -0.028 0.000 0.308 18 V C -0.145 175.921 176.094 -0.047 0.000 1.062 18 V CA -0.677 61.597 62.300 -0.043 0.000 0.901 18 V CB 2.108 33.883 31.823 -0.080 0.000 1.003 18 V HN 0.345 nan 8.190 nan 0.000 0.425 19 Q N 3.451 123.225 119.800 -0.043 0.000 2.296 19 Q HA 0.647 4.970 4.340 -0.028 0.000 0.257 19 Q C -0.918 175.062 176.000 -0.033 0.000 0.942 19 Q CA 0.228 56.020 55.803 -0.019 0.000 0.939 19 Q CB 1.472 30.209 28.738 -0.001 0.000 1.198 19 Q HN 0.632 nan 8.270 nan 0.000 0.429 20 I N 2.532 123.088 120.570 -0.023 0.000 2.410 20 I HA 0.774 4.927 4.170 -0.028 0.000 0.286 20 I C 0.438 176.605 176.117 0.084 0.000 1.009 20 I CA -0.449 60.828 61.300 -0.038 0.000 1.111 20 I CB 1.421 39.303 38.000 -0.196 0.000 1.262 20 I HN 0.696 nan 8.210 nan 0.000 0.443 21 G N 4.096 112.947 108.800 0.086 0.000 2.422 21 G HA2 -0.034 3.909 3.960 -0.028 0.000 0.607 21 G HA3 -0.034 3.909 3.960 -0.028 0.000 0.607 21 G C -0.853 174.095 174.900 0.080 0.000 1.270 21 G CA -0.955 44.230 45.100 0.140 0.000 0.992 21 G HN 0.484 nan 8.290 nan 0.000 0.499 22 T N 3.141 117.735 114.554 0.067 0.000 2.937 22 T HA 0.689 5.022 4.350 -0.028 0.000 0.297 22 T C -2.410 172.308 174.700 0.030 0.000 0.991 22 T CA -0.502 61.623 62.100 0.042 0.000 0.990 22 T CB 2.597 71.487 68.868 0.037 0.000 0.991 22 T HN 0.662 nan 8.240 nan 0.000 0.440 23 P HA 0.276 nan 4.420 nan 0.000 0.271 23 P C -0.268 177.053 177.300 0.036 0.000 1.244 23 P CA -0.503 62.612 63.100 0.026 0.000 0.793 23 P CB 0.381 32.092 31.700 0.018 0.000 0.984 24 A N 1.679 124.520 122.820 0.034 0.000 2.583 24 A HA -0.085 4.219 4.320 -0.028 0.000 0.249 24 A C 0.408 178.019 177.584 0.045 0.000 1.035 24 A CA 0.462 52.523 52.037 0.039 0.000 0.777 24 A CB -0.960 18.056 19.000 0.028 0.000 0.942 24 A HN 0.488 nan 8.150 nan 0.000 0.516 25 Q N 1.729 121.571 119.800 0.070 0.000 2.274 25 Q HA 0.360 4.683 4.340 -0.028 0.000 0.256 25 Q C -0.455 175.574 176.000 0.049 0.000 0.927 25 Q CA -0.085 55.763 55.803 0.076 0.000 0.939 25 Q CB 1.247 30.076 28.738 0.151 0.000 1.201 25 Q HN 0.700 nan 8.270 nan 0.000 0.426 26 T N 3.781 118.353 114.554 0.030 0.000 2.733 26 T HA 0.439 4.773 4.350 -0.028 0.000 0.294 26 T C -0.567 174.138 174.700 0.007 0.000 0.956 26 T CA -0.418 61.688 62.100 0.010 0.000 0.987 26 T CB 0.240 69.111 68.868 0.005 0.000 0.920 26 T HN 0.208 nan 8.240 nan 0.000 0.470 27 L N 3.578 124.797 121.223 -0.008 0.000 2.301 27 L HA 0.488 4.811 4.340 -0.028 0.000 0.264 27 L C 0.143 176.996 176.870 -0.028 0.000 1.016 27 L CA -0.628 54.204 54.840 -0.014 0.000 0.821 27 L CB 1.760 43.809 42.059 -0.017 0.000 1.346 27 L HN 0.554 nan 8.230 nan 0.000 0.429 28 N N 1.333 120.013 118.700 -0.033 0.000 2.424 28 N HA 0.610 5.333 4.740 -0.028 0.000 0.271 28 N C -1.409 174.080 175.510 -0.035 0.000 0.985 28 N CA -0.525 52.505 53.050 -0.034 0.000 0.921 28 N CB 1.165 39.631 38.487 -0.036 0.000 1.149 28 N HN 0.297 nan 8.380 nan 0.000 0.492 29 L N 1.059 122.277 121.223 -0.008 0.000 2.325 29 L HA 0.370 4.693 4.340 -0.028 0.000 0.278 29 L C -0.154 176.769 176.870 0.090 0.000 1.023 29 L CA -0.901 53.944 54.840 0.008 0.000 0.811 29 L CB 1.528 43.604 42.059 0.029 0.000 1.249 29 L HN 0.465 nan 8.230 nan 0.000 0.431 30 D N 2.589 123.026 120.400 0.062 0.000 2.336 30 D HA 0.112 4.735 4.640 -0.028 0.000 0.249 30 D C -0.503 175.938 176.300 0.236 0.000 1.213 30 D CA -0.272 53.804 54.000 0.128 0.000 0.870 30 D CB 0.438 41.285 40.800 0.077 0.000 1.076 30 D HN 0.008 nan 8.370 nan 0.000 0.483 31 F N 2.809 122.689 119.950 -0.117 0.000 2.518 31 F HA 0.116 4.627 4.527 -0.028 0.000 0.375 31 F C 0.999 176.722 175.800 -0.129 0.000 1.097 31 F CA -0.528 57.330 58.000 -0.237 0.000 1.108 31 F CB -0.079 38.572 39.000 -0.582 0.000 1.078 31 F HN 0.226 nan 8.300 nan 0.000 0.564 32 D N 2.052 122.471 120.400 0.032 0.000 2.446 32 D HA 0.136 4.759 4.640 -0.028 0.000 0.251 32 D C 0.889 177.250 176.300 0.102 0.000 1.137 32 D CA -0.301 53.754 54.000 0.091 0.000 0.890 32 D CB 0.874 41.739 40.800 0.109 0.000 1.071 32 D HN 0.485 nan 8.370 nan 0.000 0.528 33 T N -0.188 114.450 114.554 0.140 0.000 3.148 33 T HA 0.176 4.510 4.350 -0.028 0.000 0.253 33 T C 1.349 176.316 174.700 0.446 0.000 1.134 33 T CA 0.221 62.455 62.100 0.224 0.000 1.051 33 T CB 0.226 69.140 68.868 0.076 0.000 0.959 33 T HN 0.275 nan 8.240 nan 0.000 0.525 34 G N 0.890 109.933 108.800 0.406 0.000 3.575 34 G HA2 0.462 4.405 3.960 -0.028 0.000 0.273 34 G HA3 0.462 4.405 3.960 -0.028 0.000 0.273 34 G C 0.121 175.356 174.900 0.558 0.000 1.053 34 G CA 0.038 45.463 45.100 0.541 0.000 0.803 34 G HN 0.749 nan 8.290 nan 0.000 0.528 35 S N -1.834 114.115 115.700 0.415 0.000 2.607 35 S HA 0.678 5.131 4.470 -0.028 0.000 0.273 35 S C -0.168 174.577 174.600 0.241 0.000 1.148 35 S CA -0.435 57.988 58.200 0.372 0.000 0.833 35 S CB 1.989 65.496 63.200 0.512 0.000 1.130 35 S HN -0.092 nan 8.310 nan 0.000 0.470 36 S N 0.288 116.096 115.700 0.181 0.000 2.952 36 S HA 0.348 4.802 4.470 -0.028 0.000 0.251 36 S C -1.444 173.193 174.600 0.061 0.000 1.021 36 S CA -0.411 57.850 58.200 0.103 0.000 1.067 36 S CB -0.053 63.201 63.200 0.090 0.000 1.002 36 S HN 0.723 nan 8.310 nan 0.000 0.574 37 D N 2.010 122.458 120.400 0.081 0.000 2.329 37 D HA 0.261 4.884 4.640 -0.028 0.000 0.232 37 D C -0.543 175.742 176.300 -0.024 0.000 1.088 37 D CA -0.247 53.768 54.000 0.025 0.000 0.835 37 D CB 1.085 41.913 40.800 0.048 0.000 1.078 37 D HN 0.179 nan 8.370 nan 0.000 0.495 38 L N 5.238 126.388 121.223 -0.122 0.000 2.342 38 L HA 0.340 4.664 4.340 -0.028 0.000 0.285 38 L C -0.813 175.926 176.870 -0.218 0.000 1.095 38 L CA -0.457 54.263 54.840 -0.200 0.000 0.843 38 L CB -0.125 41.817 42.059 -0.196 0.000 1.201 38 L HN 0.462 nan 8.230 nan 0.000 0.445 39 W N 5.750 126.840 121.300 -0.350 0.000 2.882 39 W HA 0.701 5.344 4.660 -0.027 0.000 0.345 39 W C -1.727 174.673 176.519 -0.198 0.000 1.125 39 W CA -1.089 55.992 57.345 -0.439 0.000 1.167 39 W CB 0.986 29.981 29.460 -0.776 0.000 1.431 39 W HN 0.273 nan 8.180 nan 0.000 0.543 40 V N -0.668 119.335 119.914 0.148 0.000 2.841 40 V HA 0.533 4.636 4.120 -0.028 0.000 0.310 40 V C -0.654 175.666 176.094 0.377 0.000 1.090 40 V CA -1.329 61.035 62.300 0.106 0.000 0.930 40 V CB 1.561 33.371 31.823 -0.022 0.000 1.014 40 V HN 0.460 nan 8.190 nan 0.000 0.425 41 F N 3.263 123.335 119.950 0.202 0.000 2.604 41 F HA 0.419 4.930 4.527 -0.028 0.000 0.390 41 F C 1.250 177.184 175.800 0.222 0.000 1.053 41 F CA 1.735 59.875 58.000 0.233 0.000 1.256 41 F CB 0.303 39.410 39.000 0.179 0.000 0.996 41 F HN 1.000 nan 8.300 nan 0.000 0.564 42 S N -0.011 115.913 115.700 0.374 0.000 2.651 42 S HA 0.411 4.865 4.470 -0.028 0.000 0.279 42 S C 0.796 175.495 174.600 0.165 0.000 1.148 42 S CA -0.236 58.120 58.200 0.261 0.000 0.837 42 S CB 1.267 64.633 63.200 0.276 0.000 1.138 42 S HN 0.675 nan 8.310 nan 0.000 0.478 43 S N 0.440 116.176 115.700 0.060 0.000 2.434 43 S HA -0.253 4.200 4.470 -0.028 0.000 0.243 43 S C 0.950 175.581 174.600 0.053 0.000 1.045 43 S CA 1.889 60.103 58.200 0.025 0.000 1.019 43 S CB -0.936 62.234 63.200 -0.049 0.000 0.811 43 S HN 0.817 nan 8.310 nan 0.000 0.485 44 E N 0.485 120.734 120.200 0.082 0.000 2.476 44 E HA 0.106 4.439 4.350 -0.028 0.000 0.199 44 E C -0.193 176.454 176.600 0.078 0.000 1.021 44 E CA -0.004 56.446 56.400 0.083 0.000 0.907 44 E CB 0.158 29.933 29.700 0.125 0.000 0.974 44 E HN 0.421 nan 8.360 nan 0.000 0.489 45 T N 2.518 117.132 114.554 0.100 0.000 2.905 45 T HA -0.048 4.285 4.350 -0.028 0.000 0.299 45 T C 0.436 175.182 174.700 0.076 0.000 1.024 45 T CA 0.471 62.620 62.100 0.081 0.000 1.151 45 T CB 0.716 69.663 68.868 0.132 0.000 0.987 45 T HN 0.098 nan 8.240 nan 0.000 0.535 46 T N 2.202 116.780 114.554 0.041 0.000 2.866 46 T HA 0.172 4.505 4.350 -0.028 0.000 0.293 46 T C 1.499 176.247 174.700 0.080 0.000 1.005 46 T CA -0.220 61.907 62.100 0.045 0.000 1.162 46 T CB 0.187 69.067 68.868 0.020 0.000 0.968 46 T HN 0.668 nan 8.240 nan 0.000 0.530 47 A N 4.117 126.981 122.820 0.072 0.000 2.019 47 A HA 0.009 4.313 4.320 -0.028 0.000 0.219 47 A C 2.580 180.219 177.584 0.092 0.000 1.164 47 A CA 1.717 53.804 52.037 0.084 0.000 0.644 47 A CB -0.819 18.217 19.000 0.059 0.000 0.805 47 A HN 1.213 nan 8.150 nan 0.000 0.449 48 S N -1.021 114.725 115.700 0.077 0.000 2.603 48 S HA 0.070 4.523 4.470 -0.028 0.000 0.220 48 S C 1.071 175.733 174.600 0.103 0.000 0.967 48 S CA 0.849 59.094 58.200 0.075 0.000 0.920 48 S CB -0.069 63.163 63.200 0.053 0.000 0.773 48 S HN 0.634 nan 8.310 nan 0.000 0.529 49 E N 0.706 120.988 120.200 0.135 0.000 2.481 49 E HA 0.198 4.531 4.350 -0.028 0.000 0.198 49 E C 0.206 177.013 176.600 0.345 0.000 1.027 49 E CA -0.073 56.444 56.400 0.194 0.000 0.900 49 E CB 1.334 31.120 29.700 0.144 0.000 0.993 49 E HN 0.528 nan 8.360 nan 0.000 0.482 50 V N -0.436 119.661 119.914 0.305 0.000 2.472 50 V HA 0.412 4.516 4.120 -0.028 0.000 0.290 50 V C -0.768 175.408 176.094 0.136 0.000 1.037 50 V CA -0.432 62.068 62.300 0.334 0.000 0.908 50 V CB 1.787 33.808 31.823 0.330 0.000 0.985 50 V HN -0.079 nan 8.190 nan 0.000 0.454 51 D N 3.424 123.847 120.400 0.038 0.000 2.714 51 D HA 0.425 5.049 4.640 -0.028 0.000 0.264 51 D C 0.734 177.001 176.300 -0.054 0.000 1.231 51 D CA 0.647 54.651 54.000 0.006 0.000 0.802 51 D CB 0.793 41.614 40.800 0.036 0.000 1.319 51 D HN 1.345 nan 8.370 nan 0.000 0.528 52 G N 1.863 110.620 108.800 -0.072 0.000 2.194 52 G HA2 -0.274 3.670 3.960 -0.028 0.000 0.236 52 G HA3 -0.274 3.670 3.960 -0.028 0.000 0.236 52 G C 0.531 175.348 174.900 -0.139 0.000 0.987 52 G CA -0.214 44.837 45.100 -0.081 0.000 0.635 52 G HN 0.401 nan 8.290 nan 0.000 0.520 53 Q N 0.970 120.614 119.800 -0.259 0.000 2.417 53 Q HA 0.576 4.899 4.340 -0.028 0.000 0.241 53 Q C 0.475 176.347 176.000 -0.212 0.000 1.008 53 Q CA 0.749 56.326 55.803 -0.377 0.000 0.901 53 Q CB 0.625 28.777 28.738 -0.977 0.000 1.259 53 Q HN 0.223 nan 8.270 nan 0.000 0.489 54 T N 2.284 116.751 114.554 -0.146 0.000 2.806 54 T HA 0.530 4.863 4.350 -0.028 0.000 0.290 54 T C -0.043 174.674 174.700 0.028 0.000 0.966 54 T CA -0.582 61.492 62.100 -0.043 0.000 1.060 54 T CB 0.079 68.933 68.868 -0.024 0.000 0.927 54 T HN 0.477 nan 8.240 nan 0.000 0.485 55 I N 0.922 121.537 120.570 0.075 0.000 2.437 55 I HA 0.588 4.741 4.170 -0.028 0.000 0.298 55 I C -0.628 175.592 176.117 0.170 0.000 0.984 55 I CA -1.329 60.070 61.300 0.164 0.000 1.214 55 I CB 1.041 39.134 38.000 0.156 0.000 1.365 55 I HN 0.496 nan 8.210 nan 0.000 0.469 56 Y N 4.621 124.960 120.300 0.065 0.000 2.335 56 Y HA 0.378 4.912 4.550 -0.028 0.000 0.331 56 Y C -0.349 175.540 175.900 -0.018 0.000 1.094 56 Y CA -0.098 58.007 58.100 0.009 0.000 1.253 56 Y CB 1.107 39.569 38.460 0.004 0.000 1.203 56 Y HN 0.649 nan 8.280 nan 0.000 0.508 57 T N 10.057 124.311 114.554 -0.501 0.000 2.947 57 T HA 0.223 4.557 4.350 -0.028 0.000 0.337 57 T C -2.114 172.131 174.700 -0.758 0.000 1.139 57 T CA -1.220 60.591 62.100 -0.481 0.000 0.992 57 T CB 1.021 69.755 68.868 -0.224 0.000 1.043 57 T HN 0.526 nan 8.240 nan 0.000 0.498 58 P HA -0.052 nan 4.420 nan 0.000 0.225 58 P C 1.771 178.842 177.300 -0.381 0.000 1.156 58 P CA 0.453 63.032 63.100 -0.868 0.000 0.787 58 P CB 0.050 31.090 31.700 -1.100 0.000 0.802 59 S N 0.602 116.134 115.700 -0.279 0.000 2.420 59 S HA -0.190 4.264 4.470 -0.028 0.000 0.237 59 S C 1.573 176.107 174.600 -0.110 0.000 1.023 59 S CA 1.213 59.331 58.200 -0.137 0.000 0.991 59 S CB -1.011 62.138 63.200 -0.085 0.000 0.792 59 S HN 0.252 nan 8.310 nan 0.000 0.488 60 K N 0.708 121.024 120.400 -0.141 0.000 2.374 60 K HA 0.280 4.583 4.320 -0.028 0.000 0.196 60 K C 0.396 176.957 176.600 -0.065 0.000 1.023 60 K CA 0.089 56.322 56.287 -0.091 0.000 1.103 60 K CB 0.459 32.910 32.500 -0.081 0.000 0.848 60 K HN 0.295 nan 8.250 nan 0.000 0.528 61 S N 1.336 116.992 115.700 -0.074 0.000 2.475 61 S HA 0.106 4.560 4.470 -0.028 0.000 0.298 61 S C 0.530 175.138 174.600 0.014 0.000 1.119 61 S CA -0.782 57.413 58.200 -0.008 0.000 1.085 61 S CB 1.133 64.355 63.200 0.036 0.000 1.028 61 S HN 0.273 nan 8.310 nan 0.000 0.489 62 T N 2.227 116.797 114.554 0.026 0.000 3.535 62 T HA 0.550 4.884 4.350 -0.028 0.000 0.238 62 T C 0.560 175.286 174.700 0.043 0.000 0.909 62 T CA 0.141 62.257 62.100 0.028 0.000 0.928 62 T CB -1.404 67.478 68.868 0.022 0.000 1.134 62 T HN 1.756 nan 8.240 nan 0.000 0.627 63 A N 0.937 123.826 122.820 0.114 0.000 2.434 63 A HA -0.010 4.293 4.320 -0.028 0.000 0.686 63 A C -0.225 177.492 177.584 0.221 0.000 0.139 63 A CA -0.336 51.814 52.037 0.188 0.000 0.029 63 A CB -1.081 17.998 19.000 0.132 0.000 3.971 63 A HN 0.641 nan 8.150 nan 0.000 0.548 64 K N 2.956 123.510 120.400 0.257 0.000 2.463 64 K HA 0.531 4.835 4.320 -0.028 0.000 0.255 64 K C 0.023 176.720 176.600 0.161 0.000 0.942 64 K CA -0.797 55.600 56.287 0.183 0.000 0.814 64 K CB 2.041 34.597 32.500 0.094 0.000 1.122 64 K HN 0.710 nan 8.250 nan 0.000 0.425 65 L N 3.389 124.638 121.223 0.043 0.000 2.653 65 L HA -0.126 4.197 4.340 -0.028 0.000 0.288 65 L C -0.294 176.457 176.870 -0.198 0.000 1.243 65 L CA 0.180 54.808 54.840 -0.353 0.000 0.906 65 L CB 0.157 42.075 42.059 -0.235 0.000 1.154 65 L HN 0.463 nan 8.230 nan 0.000 0.498 66 L N 5.239 126.322 121.223 -0.233 0.000 2.264 66 L HA 0.251 4.575 4.340 -0.028 0.000 0.287 66 L C 0.110 176.918 176.870 -0.103 0.000 1.039 66 L CA 0.097 54.874 54.840 -0.105 0.000 0.829 66 L CB 1.070 43.087 42.059 -0.069 0.000 1.211 66 L HN 0.567 nan 8.230 nan 0.000 0.427 67 S N 3.065 118.722 115.700 -0.072 0.000 2.565 67 S HA 0.479 4.932 4.470 -0.028 0.000 0.276 67 S C 1.299 175.873 174.600 -0.043 0.000 1.326 67 S CA -0.215 57.948 58.200 -0.063 0.000 1.045 67 S CB 1.057 64.232 63.200 -0.041 0.000 0.918 67 S HN 1.156 nan 8.310 nan 0.000 0.505 68 G N 1.029 109.805 108.800 -0.041 0.000 2.225 68 G HA2 -0.190 3.753 3.960 -0.028 0.000 0.272 68 G HA3 -0.190 3.753 3.960 -0.028 0.000 0.272 68 G C 0.286 175.173 174.900 -0.022 0.000 0.996 68 G CA 0.189 45.271 45.100 -0.031 0.000 0.710 68 G HN 1.378 nan 8.290 nan 0.000 0.522 69 A N 0.004 122.811 122.820 -0.022 0.000 2.363 69 A HA 0.764 5.068 4.320 -0.028 0.000 0.270 69 A C 0.742 178.349 177.584 0.038 0.000 1.121 69 A CA 0.987 53.032 52.037 0.012 0.000 0.800 69 A CB 0.560 19.570 19.000 0.017 0.000 1.052 69 A HN 1.516 nan 8.150 nan 0.000 0.493 70 T N -0.062 114.522 114.554 0.050 0.000 2.916 70 T HA 0.842 5.175 4.350 -0.028 0.000 0.292 70 T C -0.486 174.291 174.700 0.129 0.000 1.064 70 T CA -0.705 61.418 62.100 0.038 0.000 1.011 70 T CB 1.603 70.440 68.868 -0.052 0.000 1.152 70 T HN 1.304 nan 8.240 nan 0.000 0.510 71 W N -0.559 120.707 121.300 -0.056 0.000 3.075 71 W HA 0.766 5.409 4.660 -0.028 0.000 0.334 71 W C -1.783 174.673 176.519 -0.105 0.000 1.243 71 W CA -1.197 56.108 57.345 -0.067 0.000 1.170 71 W CB 1.075 30.506 29.460 -0.049 0.000 1.452 71 W HN 0.999 nan 8.180 nan 0.000 0.572 72 S N 2.058 117.823 115.700 0.109 0.000 2.511 72 S HA 0.478 4.931 4.470 -0.028 0.000 0.283 72 S C -1.946 172.645 174.600 -0.014 0.000 1.078 72 S CA -0.440 57.661 58.200 -0.166 0.000 0.994 72 S CB 0.447 63.535 63.200 -0.186 0.000 1.171 72 S HN 0.557 nan 8.310 nan 0.000 0.444 73 I N 3.929 124.473 120.570 -0.044 0.000 2.785 73 I HA 0.820 4.974 4.170 -0.028 0.000 0.302 73 I C -0.696 175.272 176.117 -0.248 0.000 1.069 73 I CA -0.289 60.930 61.300 -0.134 0.000 1.045 73 I CB 2.226 40.138 38.000 -0.147 0.000 1.236 73 I HN 0.744 nan 8.210 nan 0.000 0.429 74 S N 4.333 119.836 115.700 -0.328 0.000 2.540 74 S HA 0.670 5.123 4.470 -0.028 0.000 0.275 74 S C -1.529 172.937 174.600 -0.223 0.000 1.123 74 S CA -0.528 57.544 58.200 -0.213 0.000 0.907 74 S CB 1.524 64.695 63.200 -0.049 0.000 1.081 74 S HN 0.524 nan 8.310 nan 0.000 0.476 75 Y N 0.667 121.064 120.300 0.162 0.000 2.773 75 Y HA 0.686 5.220 4.550 -0.027 0.000 0.323 75 Y C 1.729 177.690 175.900 0.102 0.000 1.183 75 Y CA -0.350 57.850 58.100 0.167 0.000 1.144 75 Y CB 0.663 39.258 38.460 0.224 0.000 1.340 75 Y HN 0.785 nan 8.280 nan 0.000 0.531 76 G N -0.339 108.630 108.800 0.282 0.000 2.432 76 G HA2 -0.232 3.711 3.960 -0.028 0.000 0.219 76 G HA3 -0.232 3.711 3.960 -0.028 0.000 0.219 76 G C 0.644 175.587 174.900 0.072 0.000 1.135 76 G CA 1.264 46.435 45.100 0.119 0.000 0.767 76 G HN 0.745 nan 8.290 nan 0.000 0.550 77 D N -1.528 118.929 120.400 0.096 0.000 2.340 77 D HA 0.299 4.923 4.640 -0.028 0.000 0.220 77 D C 1.655 177.990 176.300 0.059 0.000 1.039 77 D CA 0.639 54.669 54.000 0.050 0.000 0.866 77 D CB -0.236 40.577 40.800 0.021 0.000 0.913 77 D HN 0.414 nan 8.370 nan 0.000 0.523 78 G N -0.014 108.849 108.800 0.105 0.000 2.175 78 G HA2 -0.315 3.628 3.960 -0.028 0.000 0.244 78 G HA3 -0.315 3.628 3.960 -0.028 0.000 0.244 78 G C 0.624 175.592 174.900 0.113 0.000 0.982 78 G CA 0.404 45.558 45.100 0.089 0.000 0.641 78 G HN 0.774 nan 8.290 nan 0.000 0.527 79 S N -0.232 115.561 115.700 0.156 0.000 2.632 79 S HA 0.778 5.232 4.470 -0.028 0.000 0.254 79 S C 0.449 175.292 174.600 0.406 0.000 1.291 79 S CA 0.924 59.239 58.200 0.193 0.000 0.974 79 S CB 1.503 64.652 63.200 -0.085 0.000 1.016 79 S HN 2.107 nan 8.310 nan 0.000 0.579 80 S N -1.362 114.244 115.700 -0.156 0.000 2.595 80 S HA 0.720 5.173 4.470 -0.028 0.000 0.270 80 S C -1.068 173.093 174.600 -0.732 0.000 1.145 80 S CA -0.507 57.394 58.200 -0.498 0.000 0.825 80 S CB 0.973 63.547 63.200 -1.044 0.000 1.107 80 S HN 1.771 nan 8.310 nan 0.000 0.461 81 S N -0.714 114.320 115.700 -1.109 0.000 2.596 81 S HA 1.022 5.476 4.470 -0.028 0.000 0.270 81 S C 0.086 173.619 174.600 -1.778 0.000 1.155 81 S CA -0.246 56.902 58.200 -1.753 0.000 0.827 81 S CB 1.154 63.858 63.200 -0.826 0.000 1.130 81 S HN 2.262 nan 8.310 nan 0.000 0.467 82 G N 1.048 108.610 108.800 -2.063 0.000 2.570 82 G HA2 0.424 4.368 3.960 -0.028 0.000 0.072 82 G HA3 0.424 4.368 3.960 -0.028 0.000 0.072 82 G C -1.792 172.890 174.900 -0.364 0.000 1.030 82 G CA 0.322 45.000 45.100 -0.703 0.000 1.277 82 G HN 1.081 nan 8.290 nan 0.000 0.559 83 D N -1.001 119.506 120.400 0.179 0.000 2.727 83 D HA 0.704 5.327 4.640 -0.028 0.000 0.264 83 D C -0.688 175.834 176.300 0.370 0.000 1.101 83 D CA -0.893 53.239 54.000 0.221 0.000 1.122 83 D CB 1.594 42.448 40.800 0.089 0.000 1.390 83 D HN 0.862 nan 8.370 nan 0.000 0.606 84 V N -0.055 119.927 119.914 0.113 0.000 2.733 84 V HA 0.390 4.494 4.120 -0.028 0.000 0.306 84 V C -1.297 174.711 176.094 -0.144 0.000 1.084 84 V CA -0.803 61.569 62.300 0.119 0.000 0.905 84 V CB 1.115 32.996 31.823 0.096 0.000 1.010 84 V HN 0.540 nan 8.190 nan 0.000 0.424 85 Y N 1.427 121.801 120.300 0.123 0.000 2.568 85 Y HA 0.755 5.288 4.550 -0.028 0.000 0.327 85 Y C 0.947 176.886 175.900 0.065 0.000 1.163 85 Y CA -0.619 57.547 58.100 0.110 0.000 1.219 85 Y CB 2.030 40.607 38.460 0.194 0.000 1.308 85 Y HN 0.742 nan 8.280 nan 0.000 0.503 86 T N -1.638 113.032 114.554 0.192 0.000 2.940 86 T HA 0.702 5.035 4.350 -0.028 0.000 0.288 86 T C -1.186 173.605 174.700 0.152 0.000 1.033 86 T CA -0.590 61.584 62.100 0.123 0.000 1.033 86 T CB 2.331 71.236 68.868 0.062 0.000 1.079 86 T HN 0.575 nan 8.240 nan 0.000 0.496 87 D N -0.746 119.709 120.400 0.092 0.000 2.764 87 D HA 0.307 4.931 4.640 -0.028 0.000 0.293 87 D C -1.178 175.150 176.300 0.046 0.000 1.287 87 D CA -0.317 53.739 54.000 0.094 0.000 0.768 87 D CB 2.018 42.898 40.800 0.133 0.000 1.288 87 D HN 0.636 nan 8.370 nan 0.000 0.426 88 T N 0.433 115.013 114.554 0.044 0.000 2.882 88 T HA 0.584 4.918 4.350 -0.028 0.000 0.287 88 T C -0.224 174.490 174.700 0.024 0.000 0.992 88 T CA -0.398 61.721 62.100 0.031 0.000 1.076 88 T CB 1.212 70.101 68.868 0.034 0.000 0.961 88 T HN 0.142 nan 8.240 nan 0.000 0.490 89 V N 2.413 122.356 119.914 0.048 0.000 2.638 89 V HA 0.514 4.617 4.120 -0.028 0.000 0.306 89 V C -0.274 175.880 176.094 0.100 0.000 1.052 89 V CA -0.753 61.574 62.300 0.044 0.000 0.885 89 V CB 2.320 34.172 31.823 0.049 0.000 0.999 89 V HN 0.935 nan 8.190 nan 0.000 0.424 90 S N 2.948 118.662 115.700 0.024 0.000 2.472 90 S HA 0.707 5.160 4.470 -0.028 0.000 0.303 90 S C -0.608 173.959 174.600 -0.054 0.000 1.099 90 S CA -0.528 57.697 58.200 0.042 0.000 1.077 90 S CB 1.884 65.104 63.200 0.033 0.000 1.031 90 S HN 0.457 nan 8.310 nan 0.000 0.487 91 V N 2.642 122.515 119.914 -0.067 0.000 2.325 91 V HA 0.602 4.705 4.120 -0.028 0.000 0.280 91 V C 0.827 176.946 176.094 0.042 0.000 1.016 91 V CA 0.057 62.289 62.300 -0.114 0.000 0.818 91 V CB 0.503 32.041 31.823 -0.475 0.000 1.019 91 V HN 1.235 nan 8.190 nan 0.000 0.434 92 G N 3.628 112.473 108.800 0.076 0.000 2.143 92 G HA2 0.047 3.990 3.960 -0.028 0.000 0.248 92 G HA3 0.047 3.990 3.960 -0.028 0.000 0.248 92 G C 1.079 176.057 174.900 0.129 0.000 0.991 92 G CA 0.619 45.800 45.100 0.135 0.000 0.689 92 G HN 2.112 nan 8.290 nan 0.000 0.522 93 G N -1.860 106.995 108.800 0.092 0.000 2.259 93 G HA2 0.010 3.954 3.960 -0.028 0.000 0.217 93 G HA3 0.010 3.954 3.960 -0.028 0.000 0.217 93 G C 0.401 175.353 174.900 0.086 0.000 1.001 93 G CA 0.289 45.438 45.100 0.082 0.000 0.627 93 G HN 1.715 nan 8.290 nan 0.000 0.501 94 L N 3.333 124.622 121.223 0.110 0.000 2.315 94 L HA 0.696 5.019 4.340 -0.028 0.000 0.283 94 L C 0.216 177.154 176.870 0.113 0.000 1.089 94 L CA 0.173 55.079 54.840 0.110 0.000 0.833 94 L CB 0.926 43.067 42.059 0.137 0.000 1.170 94 L HN 0.116 nan 8.230 nan 0.000 0.442 95 T N 4.461 119.049 114.554 0.057 0.000 2.829 95 T HA 0.574 4.907 4.350 -0.028 0.000 0.282 95 T C -0.610 174.085 174.700 -0.008 0.000 0.990 95 T CA -0.367 61.762 62.100 0.049 0.000 1.028 95 T CB 1.479 70.365 68.868 0.031 0.000 0.951 95 T HN 0.328 nan 8.240 nan 0.000 0.460 96 V N 3.833 123.753 119.914 0.010 0.000 2.487 96 V HA 0.561 4.664 4.120 -0.028 0.000 0.298 96 V C 0.398 176.468 176.094 -0.040 0.000 1.028 96 V CA -0.848 61.390 62.300 -0.103 0.000 0.860 96 V CB 2.077 33.722 31.823 -0.296 0.000 0.991 96 V HN 1.100 nan 8.190 nan 0.000 0.427 97 T N 0.948 115.471 114.554 -0.051 0.000 2.829 97 T HA 0.629 4.963 4.350 -0.028 0.000 0.282 97 T C 0.780 175.462 174.700 -0.030 0.000 0.990 97 T CA 0.258 62.344 62.100 -0.023 0.000 1.028 97 T CB 1.408 70.267 68.868 -0.014 0.000 0.951 97 T HN 1.910 nan 8.240 nan 0.000 0.460 98 G N 1.664 110.458 108.800 -0.009 0.000 2.142 98 G HA2 -0.217 3.727 3.960 -0.028 0.000 0.225 98 G HA3 -0.217 3.727 3.960 -0.028 0.000 0.225 98 G C -0.198 174.694 174.900 -0.015 0.000 1.015 98 G CA 0.141 45.236 45.100 -0.008 0.000 0.716 98 G HN 1.107 nan 8.290 nan 0.000 0.508 99 Q N 0.525 120.320 119.800 -0.009 0.000 2.288 99 Q HA 0.704 5.027 4.340 -0.028 0.000 0.254 99 Q C 0.546 176.544 176.000 -0.004 0.000 0.932 99 Q CA 0.394 56.189 55.803 -0.014 0.000 0.902 99 Q CB 1.063 29.808 28.738 0.012 0.000 1.203 99 Q HN 1.276 nan 8.270 nan 0.000 0.415 100 A N 4.075 126.886 122.820 -0.015 0.000 2.451 100 A HA 0.431 4.734 4.320 -0.028 0.000 0.266 100 A C -0.750 176.810 177.584 -0.040 0.000 1.119 100 A CA -0.455 51.575 52.037 -0.011 0.000 0.786 100 A CB 0.168 19.154 19.000 -0.024 0.000 1.061 100 A HN 0.578 nan 8.150 nan 0.000 0.503 101 V N 4.484 124.389 119.914 -0.015 0.000 2.334 101 V HA 0.210 4.313 4.120 -0.028 0.000 0.281 101 V C -0.050 176.049 176.094 0.010 0.000 1.016 101 V CA -0.479 61.776 62.300 -0.074 0.000 0.832 101 V CB 0.978 32.691 31.823 -0.184 0.000 0.999 101 V HN 0.972 nan 8.190 nan 0.000 0.439 102 E N 2.634 122.756 120.200 -0.130 0.000 2.229 102 E HA 0.386 4.719 4.350 -0.028 0.000 0.283 102 E C -0.006 176.653 176.600 0.100 0.000 1.030 102 E CA -0.143 56.132 56.400 -0.208 0.000 0.836 102 E CB 1.398 30.451 29.700 -1.078 0.000 1.068 102 E HN 0.635 nan 8.360 nan 0.000 0.401 103 S N 2.571 118.571 115.700 0.499 0.000 2.422 103 S HA 0.518 4.972 4.470 -0.028 0.000 0.308 103 S C -0.196 174.777 174.600 0.621 0.000 1.097 103 S CA -0.809 57.712 58.200 0.535 0.000 1.099 103 S CB 0.759 64.275 63.200 0.527 0.000 0.976 103 S HN 0.564 nan 8.310 nan 0.000 0.471 104 A N 4.741 127.872 122.820 0.519 0.000 2.450 104 A HA 0.406 4.709 4.320 -0.028 0.000 0.255 104 A C 0.930 178.556 177.584 0.071 0.000 1.096 104 A CA -0.402 51.802 52.037 0.278 0.000 0.778 104 A CB 0.268 19.301 19.000 0.056 0.000 1.031 104 A HN 1.012 nan 8.150 nan 0.000 0.494 105 K N 0.787 121.143 120.400 -0.073 0.000 2.202 105 K HA 0.094 4.397 4.320 -0.028 0.000 0.201 105 K C 0.206 176.730 176.600 -0.127 0.000 1.051 105 K CA 0.950 57.187 56.287 -0.084 0.000 0.977 105 K CB 0.200 32.636 32.500 -0.107 0.000 0.792 105 K HN 0.614 nan 8.250 nan 0.000 0.469 106 K N 1.092 121.355 120.400 -0.227 0.000 2.513 106 K HA 0.262 4.565 4.320 -0.028 0.000 0.251 106 K C -1.465 174.979 176.600 -0.260 0.000 0.939 106 K CA -0.579 55.593 56.287 -0.191 0.000 0.793 106 K CB 2.554 34.935 32.500 -0.197 0.000 1.241 106 K HN -0.114 nan 8.250 nan 0.000 0.431 107 V N -0.504 119.301 119.914 -0.182 0.000 2.914 107 V HA 0.656 4.759 4.120 -0.028 0.000 0.314 107 V C 0.060 176.207 176.094 0.087 0.000 1.084 107 V CA -0.805 61.413 62.300 -0.138 0.000 0.963 107 V CB 1.639 33.328 31.823 -0.224 0.000 1.025 107 V HN 0.833 nan 8.190 nan 0.000 0.432 108 S N 1.983 117.848 115.700 0.275 0.000 2.661 108 S HA 0.332 4.785 4.470 -0.028 0.000 0.265 108 S C 1.173 175.907 174.600 0.224 0.000 1.225 108 S CA 0.132 58.449 58.200 0.196 0.000 0.986 108 S CB 0.978 64.282 63.200 0.173 0.000 1.008 108 S HN 0.969 nan 8.310 nan 0.000 0.565 109 S N 1.401 117.180 115.700 0.132 0.000 2.382 109 S HA -0.146 4.307 4.470 -0.028 0.000 0.228 109 S C 2.323 176.987 174.600 0.108 0.000 1.027 109 S CA 1.366 59.633 58.200 0.112 0.000 0.991 109 S CB -0.865 62.372 63.200 0.061 0.000 0.823 109 S HN 0.910 nan 8.310 nan 0.000 0.469 110 S N 1.820 117.545 115.700 0.042 0.000 2.359 110 S HA -0.143 4.310 4.470 -0.028 0.000 0.224 110 S C 1.615 176.191 174.600 -0.039 0.000 1.035 110 S CA 1.174 59.337 58.200 -0.063 0.000 1.018 110 S CB -0.922 62.163 63.200 -0.192 0.000 0.876 110 S HN 0.375 nan 8.310 nan 0.000 0.448 111 F N 2.769 122.859 119.950 0.235 0.000 2.026 111 F HA -0.067 4.444 4.527 -0.028 0.000 0.296 111 F C 3.093 179.143 175.800 0.417 0.000 1.133 111 F CA 1.615 59.839 58.000 0.373 0.000 1.188 111 F CB -1.715 37.578 39.000 0.488 0.000 0.968 111 F HN 0.183 nan 8.300 nan 0.000 0.476 112 T N -0.225 114.666 114.554 0.563 0.000 2.594 112 T HA -0.327 4.006 4.350 -0.028 0.000 0.266 112 T C 1.719 176.556 174.700 0.228 0.000 1.070 112 T CA 2.091 64.438 62.100 0.413 0.000 1.166 112 T CB -0.719 68.326 68.868 0.294 0.000 0.862 112 T HN 0.307 nan 8.240 nan 0.000 0.436 113 E N 1.193 121.490 120.200 0.162 0.000 2.147 113 E HA -0.128 4.205 4.350 -0.028 0.000 0.199 113 E C 0.366 177.012 176.600 0.076 0.000 1.005 113 E CA 1.135 57.590 56.400 0.091 0.000 0.810 113 E CB -0.105 29.629 29.700 0.055 0.000 0.736 113 E HN 0.575 nan 8.360 nan 0.000 0.460 114 D N 0.450 120.915 120.400 0.108 0.000 2.563 114 D HA -0.009 4.615 4.640 -0.028 0.000 0.222 114 D C 0.835 177.161 176.300 0.043 0.000 1.145 114 D CA 0.123 54.170 54.000 0.078 0.000 1.001 114 D CB 1.005 41.861 40.800 0.093 0.000 1.049 114 D HN 0.070 nan 8.370 nan 0.000 0.515 115 S N 0.991 116.688 115.700 -0.006 0.000 2.420 115 S HA -0.220 4.233 4.470 -0.028 0.000 0.237 115 S C 1.807 176.365 174.600 -0.070 0.000 1.023 115 S CA 1.748 59.912 58.200 -0.061 0.000 0.991 115 S CB -0.368 62.800 63.200 -0.053 0.000 0.792 115 S HN 0.447 nan 8.310 nan 0.000 0.488 116 T N -1.245 113.287 114.554 -0.036 0.000 3.081 116 T HA 0.410 4.743 4.350 -0.028 0.000 0.250 116 T C 0.539 175.221 174.700 -0.029 0.000 1.100 116 T CA -0.301 61.775 62.100 -0.040 0.000 1.038 116 T CB -0.510 68.339 68.868 -0.032 0.000 0.962 116 T HN 0.438 nan 8.240 nan 0.000 0.516 117 I N 2.366 122.935 120.570 -0.001 0.000 2.312 117 I HA 0.313 4.467 4.170 -0.028 0.000 0.290 117 I C 0.022 176.141 176.117 0.004 0.000 1.008 117 I CA -0.615 60.701 61.300 0.027 0.000 1.226 117 I CB 1.493 39.558 38.000 0.108 0.000 1.371 117 I HN -0.010 nan 8.210 nan 0.000 0.468 118 D N 5.030 125.407 120.400 -0.038 0.000 2.369 118 D HA 0.296 4.920 4.640 -0.028 0.000 0.211 118 D C 0.716 177.017 176.300 0.001 0.000 1.077 118 D CA 0.390 54.376 54.000 -0.024 0.000 0.842 118 D CB 1.201 41.979 40.800 -0.038 0.000 0.947 118 D HN 0.795 nan 8.370 nan 0.000 0.509 119 G N -0.200 108.468 108.800 -0.221 0.000 2.351 119 G HA2 0.273 4.217 3.960 -0.028 0.000 0.279 119 G HA3 0.273 4.217 3.960 -0.028 0.000 0.279 119 G C -2.077 172.394 174.900 -0.714 0.000 1.297 119 G CA -0.863 43.735 45.100 -0.836 0.000 0.886 119 G HN 0.008 nan 8.290 nan 0.000 0.493 120 L N -0.366 120.240 121.223 -1.028 0.000 2.333 120 L HA 0.816 5.140 4.340 -0.028 0.000 0.269 120 L C -0.398 176.232 176.870 -0.401 0.000 1.010 120 L CA -0.699 53.813 54.840 -0.548 0.000 0.818 120 L CB 1.875 43.652 42.059 -0.470 0.000 1.306 120 L HN 0.591 nan 8.230 nan 0.000 0.430 121 L N 2.021 123.066 121.223 -0.295 0.000 2.356 121 L HA 0.618 4.941 4.340 -0.028 0.000 0.264 121 L C 0.323 176.993 176.870 -0.333 0.000 1.029 121 L CA -0.242 54.346 54.840 -0.419 0.000 0.897 121 L CB 0.793 42.358 42.059 -0.823 0.000 1.256 121 L HN 0.690 nan 8.230 nan 0.000 0.444 122 G N 3.900 112.601 108.800 -0.165 0.000 2.398 122 G HA2 0.326 4.269 3.960 -0.028 0.000 0.246 122 G HA3 0.326 4.269 3.960 -0.028 0.000 0.246 122 G C 0.269 175.106 174.900 -0.106 0.000 1.289 122 G CA -0.333 44.740 45.100 -0.045 0.000 0.869 122 G HN 0.685 nan 8.290 nan 0.000 0.543 123 L N 1.714 122.894 121.223 -0.072 0.000 3.122 123 L HA 0.314 4.637 4.340 -0.028 0.000 0.274 123 L C 1.604 178.596 176.870 0.203 0.000 1.222 123 L CA -0.281 54.513 54.840 -0.078 0.000 1.028 123 L CB 0.043 41.859 42.059 -0.405 0.000 1.386 123 L HN 0.623 nan 8.230 nan 0.000 0.578 124 A N -0.058 122.898 122.820 0.226 0.000 2.445 124 A HA 0.520 4.823 4.320 -0.028 0.000 0.270 124 A C -0.263 177.344 177.584 0.039 0.000 1.495 124 A CA -0.203 51.994 52.037 0.267 0.000 0.840 124 A CB -0.038 19.152 19.000 0.317 0.000 1.472 124 A HN 0.060 nan 8.150 nan 0.000 0.541 125 F N -0.306 119.653 119.950 0.014 0.000 2.429 125 F HA 0.242 4.752 4.527 -0.028 0.000 0.348 125 F C 1.799 177.587 175.800 -0.020 0.000 1.109 125 F CA 0.500 58.472 58.000 -0.048 0.000 1.232 125 F CB 0.878 39.779 39.000 -0.164 0.000 1.157 125 F HN 0.411 nan 8.300 nan 0.000 0.564 126 S N 0.335 116.140 115.700 0.176 0.000 2.419 126 S HA -0.203 4.250 4.470 -0.028 0.000 0.233 126 S C 2.320 176.951 174.600 0.052 0.000 1.016 126 S CA 1.422 59.671 58.200 0.082 0.000 0.974 126 S CB -0.369 62.865 63.200 0.057 0.000 0.786 126 S HN 0.908 nan 8.310 nan 0.000 0.492 127 T N 1.774 116.354 114.554 0.043 0.000 2.792 127 T HA -0.148 4.186 4.350 -0.028 0.000 0.268 127 T C 1.227 175.920 174.700 -0.011 0.000 1.059 127 T CA 1.181 63.280 62.100 -0.001 0.000 1.136 127 T CB -0.447 68.401 68.868 -0.033 0.000 0.846 127 T HN 0.389 nan 8.240 nan 0.000 0.489 128 L N 0.547 121.770 121.223 0.001 0.000 2.591 128 L HA 0.265 4.588 4.340 -0.028 0.000 0.228 128 L C 1.093 177.976 176.870 0.021 0.000 1.133 128 L CA -0.340 54.495 54.840 -0.010 0.000 0.880 128 L CB -0.501 41.541 42.059 -0.029 0.000 1.033 128 L HN 0.207 nan 8.230 nan 0.000 0.450 129 N N 0.249 118.965 118.700 0.027 0.000 2.492 129 N HA -0.052 4.672 4.740 -0.028 0.000 0.260 129 N C 1.134 176.665 175.510 0.036 0.000 1.215 129 N CA 0.546 53.615 53.050 0.032 0.000 0.923 129 N CB 0.833 39.331 38.487 0.020 0.000 1.092 129 N HN 0.074 nan 8.380 nan 0.000 0.448 130 T N -0.640 113.949 114.554 0.058 0.000 3.105 130 T HA 0.156 4.489 4.350 -0.028 0.000 0.253 130 T C 0.200 174.963 174.700 0.106 0.000 1.047 130 T CA -0.450 61.696 62.100 0.077 0.000 0.944 130 T CB -0.338 68.593 68.868 0.106 0.000 1.016 130 T HN 0.149 nan 8.240 nan 0.000 0.544 131 V N 2.465 122.438 119.914 0.098 0.000 2.529 131 V HA 0.377 4.480 4.120 -0.028 0.000 0.292 131 V C 0.651 176.785 176.094 0.066 0.000 1.028 131 V CA -0.180 62.188 62.300 0.114 0.000 1.074 131 V CB 0.755 32.624 31.823 0.077 0.000 0.958 131 V HN 0.514 nan 8.190 nan 0.000 0.481 132 S N 5.736 121.473 115.700 0.063 0.000 2.664 132 S HA 0.628 5.081 4.470 -0.028 0.000 0.304 132 S C -2.608 172.006 174.600 0.022 0.000 1.099 132 S CA -1.668 56.550 58.200 0.030 0.000 1.003 132 S CB 1.955 65.165 63.200 0.016 0.000 1.092 132 S HN 0.613 nan 8.310 nan 0.000 0.525 133 P HA 0.281 nan 4.420 nan 0.000 0.237 133 P C -1.201 176.102 177.300 0.004 0.000 1.788 133 P CA 0.151 63.253 63.100 0.004 0.000 1.061 133 P CB -0.322 31.376 31.700 -0.002 0.000 1.967 134 Q N 0.969 120.773 119.800 0.006 0.000 2.372 134 Q HA 0.346 4.670 4.340 -0.028 0.000 0.273 134 Q C -0.537 175.464 176.000 0.002 0.000 1.078 134 Q CA -0.765 55.043 55.803 0.008 0.000 0.806 134 Q CB 1.945 30.686 28.738 0.005 0.000 1.332 134 Q HN 0.192 nan 8.270 nan 0.000 0.435 135 Q N 1.393 121.194 119.800 0.001 0.000 2.248 135 Q HA 0.446 4.769 4.340 -0.028 0.000 0.263 135 Q C -0.873 175.120 176.000 -0.012 0.000 1.007 135 Q CA -0.462 55.336 55.803 -0.010 0.000 0.877 135 Q CB 1.580 30.309 28.738 -0.015 0.000 1.315 135 Q HN 0.440 nan 8.270 nan 0.000 0.454 136 K N 0.646 121.032 120.400 -0.023 0.000 2.090 136 K HA 0.269 4.572 4.320 -0.028 0.000 0.250 136 K C 0.259 176.843 176.600 -0.026 0.000 1.004 136 K CA -0.274 55.997 56.287 -0.026 0.000 0.919 136 K CB 0.649 33.119 32.500 -0.050 0.000 1.045 136 K HN 0.715 nan 8.250 nan 0.000 0.471 137 T N -1.274 113.273 114.554 -0.011 0.000 2.860 137 T HA 0.008 4.342 4.350 -0.028 0.000 0.299 137 T C 1.175 175.863 174.700 -0.019 0.000 1.045 137 T CA -0.462 61.641 62.100 0.005 0.000 1.071 137 T CB 0.300 69.197 68.868 0.048 0.000 0.985 137 T HN 0.531 nan 8.240 nan 0.000 0.537 138 F N 1.782 121.646 119.950 -0.144 0.000 2.063 138 F HA -0.201 4.309 4.527 -0.028 0.000 0.297 138 F C 1.733 177.460 175.800 -0.123 0.000 1.099 138 F CA 2.183 60.071 58.000 -0.185 0.000 1.220 138 F CB -0.565 38.254 39.000 -0.302 0.000 0.972 138 F HN 0.696 nan 8.300 nan 0.000 0.487 139 F N 1.282 121.175 119.950 -0.095 0.000 2.146 139 F HA -0.108 4.403 4.527 -0.027 0.000 0.298 139 F C 2.099 177.819 175.800 -0.133 0.000 1.096 139 F CA 1.988 59.922 58.000 -0.111 0.000 1.275 139 F CB -0.984 37.993 39.000 -0.037 0.000 1.008 139 F HN -0.053 nan 8.300 nan 0.000 0.480 140 D N 0.152 120.394 120.400 -0.263 0.000 2.117 140 D HA -0.180 4.443 4.640 -0.028 0.000 0.197 140 D C 1.956 178.072 176.300 -0.306 0.000 0.987 140 D CA 1.541 55.348 54.000 -0.322 0.000 0.829 140 D CB -0.657 40.064 40.800 -0.132 0.000 0.961 140 D HN 0.423 nan 8.370 nan 0.000 0.460 141 N N 0.042 118.571 118.700 -0.285 0.000 2.137 141 N HA -0.170 4.554 4.740 -0.028 0.000 0.190 141 N C 1.643 176.931 175.510 -0.369 0.000 1.017 141 N CA 1.138 54.008 53.050 -0.300 0.000 0.859 141 N CB 0.002 38.301 38.487 -0.314 0.000 1.002 141 N HN 0.103 nan 8.380 nan 0.000 0.428 142 A N 0.989 123.508 122.820 -0.501 0.000 2.014 142 A HA -0.063 4.241 4.320 -0.028 0.000 0.218 142 A C 1.932 179.367 177.584 -0.249 0.000 1.163 142 A CA 0.945 52.731 52.037 -0.417 0.000 0.652 142 A CB -0.149 18.552 19.000 -0.498 0.000 0.808 142 A HN 0.140 nan 8.150 nan 0.000 0.449 143 K N -0.204 120.004 120.400 -0.320 0.000 2.280 143 K HA -0.090 4.213 4.320 -0.028 0.000 0.202 143 K C 2.129 178.653 176.600 -0.126 0.000 1.047 143 K CA 0.788 56.901 56.287 -0.289 0.000 0.942 143 K CB -0.236 32.016 32.500 -0.413 0.000 0.739 143 K HN 0.495 nan 8.250 nan 0.000 0.457 144 A N 1.306 124.053 122.820 -0.121 0.000 1.825 144 A HA -0.190 4.113 4.320 -0.028 0.000 0.214 144 A C 2.117 179.680 177.584 -0.036 0.000 1.206 144 A CA 2.178 54.172 52.037 -0.071 0.000 0.609 144 A CB -1.047 17.905 19.000 -0.080 0.000 0.851 144 A HN 0.426 nan 8.150 nan 0.000 0.445 145 S N -0.223 115.453 115.700 -0.040 0.000 2.428 145 S HA -0.115 4.338 4.470 -0.028 0.000 0.240 145 S C 0.808 175.425 174.600 0.029 0.000 1.036 145 S CA 0.853 59.045 58.200 -0.013 0.000 1.009 145 S CB -1.054 62.130 63.200 -0.026 0.000 0.803 145 S HN 0.369 nan 8.310 nan 0.000 0.486 146 L N 2.085 123.339 121.223 0.050 0.000 2.426 146 L HA 0.128 4.451 4.340 -0.028 0.000 0.271 146 L C 1.206 178.157 176.870 0.135 0.000 1.169 146 L CA -0.374 54.547 54.840 0.135 0.000 0.836 146 L CB 0.353 42.537 42.059 0.208 0.000 1.112 146 L HN 0.069 nan 8.230 nan 0.000 0.465 147 D N 0.395 120.894 120.400 0.164 0.000 2.190 147 D HA -0.103 4.521 4.640 -0.028 0.000 0.200 147 D C 0.332 176.722 176.300 0.150 0.000 0.992 147 D CA 1.242 55.327 54.000 0.143 0.000 0.854 147 D CB 0.205 41.095 40.800 0.149 0.000 0.936 147 D HN 0.326 nan 8.370 nan 0.000 0.462 148 S N -1.271 114.547 115.700 0.197 0.000 2.592 148 S HA 0.281 4.735 4.470 -0.028 0.000 0.275 148 S C -2.740 172.027 174.600 0.277 0.000 1.169 148 S CA -1.021 57.303 58.200 0.206 0.000 0.958 148 S CB 2.029 65.354 63.200 0.208 0.000 1.095 148 S HN -0.184 nan 8.310 nan 0.000 0.471 149 P HA 0.199 nan 4.420 nan 0.000 0.218 149 P C -0.271 177.393 177.300 0.608 0.000 1.793 149 P CA -0.105 63.221 63.100 0.377 0.000 0.941 149 P CB -0.496 31.335 31.700 0.218 0.000 1.919 150 V N -0.703 119.504 119.914 0.489 0.000 2.769 150 V HA 0.818 4.921 4.120 -0.028 0.000 0.312 150 V C -0.472 175.741 176.094 0.198 0.000 1.061 150 V CA -1.345 61.130 62.300 0.292 0.000 0.931 150 V CB 1.744 33.648 31.823 0.134 0.000 1.010 150 V HN 0.092 nan 8.190 nan 0.000 0.433 151 F N 1.358 121.063 119.950 -0.407 0.000 2.557 151 F HA 0.999 5.510 4.527 -0.027 0.000 0.336 151 F C 0.091 175.627 175.800 -0.440 0.000 1.058 151 F CA -0.384 57.279 58.000 -0.560 0.000 0.988 151 F CB 1.442 39.810 39.000 -1.054 0.000 1.275 151 F HN 0.871 nan 8.300 nan 0.000 0.488 152 T N -0.679 113.594 114.554 -0.469 0.000 2.900 152 T HA 0.856 5.189 4.350 -0.028 0.000 0.295 152 T C -1.143 173.303 174.700 -0.423 0.000 1.044 152 T CA -0.549 61.201 62.100 -0.583 0.000 0.995 152 T CB 1.336 69.782 68.868 -0.704 0.000 1.072 152 T HN 1.303 nan 8.240 nan 0.000 0.473 153 A N 1.684 124.209 122.820 -0.492 0.000 2.343 153 A HA 0.734 5.037 4.320 -0.028 0.000 0.316 153 A C -0.775 176.471 177.584 -0.563 0.000 1.104 153 A CA -0.607 51.154 52.037 -0.459 0.000 0.768 153 A CB 1.315 20.208 19.000 -0.177 0.000 1.213 153 A HN 0.866 nan 8.150 nan 0.000 0.456 154 D N 3.261 123.337 120.400 -0.540 0.000 2.714 154 D HA 0.249 4.873 4.640 -0.028 0.000 0.264 154 D C -0.781 175.323 176.300 -0.327 0.000 1.231 154 D CA -0.123 53.705 54.000 -0.286 0.000 0.802 154 D CB 0.037 40.788 40.800 -0.083 0.000 1.319 154 D HN 0.469 nan 8.370 nan 0.000 0.528 155 L N 0.919 121.913 121.223 -0.381 0.000 2.461 155 L HA 0.511 4.834 4.340 -0.028 0.000 0.272 155 L C 1.465 178.212 176.870 -0.205 0.000 1.197 155 L CA -0.289 54.270 54.840 -0.469 0.000 0.836 155 L CB 0.924 42.609 42.059 -0.623 0.000 1.105 155 L HN 0.229 nan 8.230 nan 0.000 0.477 156 G N 0.605 109.354 108.800 -0.085 0.000 2.434 156 G HA2 0.340 4.283 3.960 -0.028 0.000 0.330 156 G HA3 0.340 4.283 3.960 -0.028 0.000 0.330 156 G C -1.636 173.308 174.900 0.073 0.000 1.155 156 G CA -0.358 44.762 45.100 0.034 0.000 0.917 156 G HN 0.451 nan 8.290 nan 0.000 0.493 157 Y N 1.666 121.872 120.300 -0.157 0.000 2.365 157 Y HA 0.255 4.791 4.550 -0.024 0.000 0.340 157 Y C 0.809 176.570 175.900 -0.232 0.000 1.016 157 Y CA -0.555 57.311 58.100 -0.389 0.000 1.196 157 Y CB -0.048 38.011 38.460 -0.667 0.000 1.167 157 Y HN 0.748 nan 8.280 nan 0.000 0.509 158 H N 3.082 121.794 119.070 -0.596 0.000 2.355 158 H HA -0.134 4.407 4.556 -0.026 0.000 0.324 158 H C -0.168 175.030 175.328 -0.217 0.000 1.015 158 H CA 0.818 56.598 56.048 -0.447 0.000 1.101 158 H CB -1.381 28.025 29.762 -0.593 0.000 1.555 158 H HN 0.749 nan 8.280 nan 0.000 0.386 163 G N -0.867 107.919 108.800 -0.024 0.000 2.870 163 G HA2 0.743 4.687 3.960 -0.028 0.000 0.299 163 G HA3 0.743 4.687 3.960 -0.028 0.000 0.299 163 G C -1.777 173.037 174.900 -0.142 0.000 1.324 163 G CA -0.566 44.471 45.100 -0.104 0.000 0.808 163 G HN 0.590 nan 8.290 nan 0.000 0.535 164 T N -0.069 114.355 114.554 -0.218 0.000 2.952 164 T HA 0.520 4.853 4.350 -0.028 0.000 0.305 164 T C -1.788 172.748 174.700 -0.274 0.000 1.064 164 T CA -0.169 61.847 62.100 -0.139 0.000 1.008 164 T CB 1.386 70.237 68.868 -0.030 0.000 1.078 164 T HN 0.328 nan 8.240 nan 0.000 0.459 165 Y N 1.960 122.205 120.300 -0.092 0.000 2.341 165 Y HA 0.437 4.972 4.550 -0.026 0.000 0.337 165 Y C 0.781 176.645 175.900 -0.061 0.000 1.014 165 Y CA -0.752 57.265 58.100 -0.137 0.000 1.111 165 Y CB 1.206 39.608 38.460 -0.096 0.000 1.194 165 Y HN 0.558 nan 8.280 nan 0.000 0.462 166 N N 3.314 121.994 118.700 -0.034 0.000 2.400 166 N HA 0.493 5.216 4.740 -0.028 0.000 0.288 166 N C -1.742 173.658 175.510 -0.183 0.000 1.024 166 N CA -0.618 52.405 53.050 -0.046 0.000 0.894 166 N CB 1.174 39.420 38.487 -0.402 0.000 1.173 166 N HN 0.296 nan 8.380 nan 0.000 0.487 167 F N 0.571 120.689 119.950 0.280 0.000 2.458 167 F HA 0.524 5.035 4.527 -0.026 0.000 0.336 167 F C 1.301 177.346 175.800 0.409 0.000 1.114 167 F CA -0.381 57.816 58.000 0.329 0.000 0.987 167 F CB 1.923 41.137 39.000 0.356 0.000 1.130 167 F HN 0.693 nan 8.300 nan 0.000 0.458 168 G N 2.344 111.454 108.800 0.516 0.000 2.259 168 G HA2 -0.203 3.741 3.960 -0.028 0.000 0.217 168 G HA3 -0.203 3.741 3.960 -0.028 0.000 0.217 168 G C -0.372 174.827 174.900 0.499 0.000 1.001 168 G CA 0.058 45.449 45.100 0.485 0.000 0.627 168 G HN 1.022 nan 8.290 nan 0.000 0.501 169 F N -0.975 119.094 119.950 0.198 0.000 2.678 169 F HA 0.785 5.295 4.527 -0.028 0.000 0.308 169 F C -1.140 174.765 175.800 0.176 0.000 1.118 169 F CA -2.323 55.777 58.000 0.166 0.000 0.959 169 F CB 0.780 39.868 39.000 0.148 0.000 1.305 169 F HN 0.028 nan 8.300 nan 0.000 0.443 170 I N 2.794 123.439 120.570 0.125 0.000 2.306 170 I HA 0.170 4.323 4.170 -0.028 0.000 0.288 170 I C -0.367 175.861 176.117 0.185 0.000 1.036 170 I CA -0.400 60.960 61.300 0.099 0.000 1.221 170 I CB 0.720 38.846 38.000 0.210 0.000 1.385 170 I HN 0.539 nan 8.210 nan 0.000 0.472 171 D N 5.311 125.763 120.400 0.087 0.000 2.356 171 D HA -0.055 4.569 4.640 -0.028 0.000 0.272 171 D C 1.421 177.696 176.300 -0.042 0.000 1.337 171 D CA 0.180 54.266 54.000 0.143 0.000 0.970 171 D CB 0.800 41.661 40.800 0.101 0.000 1.092 171 D HN 0.612 nan 8.370 nan 0.000 0.516 172 T N -0.434 114.093 114.554 -0.043 0.000 3.308 172 T HA -0.101 4.233 4.350 -0.028 0.000 0.255 172 T C 1.457 175.843 174.700 -0.524 0.000 1.162 172 T CA 0.824 62.728 62.100 -0.325 0.000 1.031 172 T CB -0.355 68.439 68.868 -0.124 0.000 0.973 172 T HN 0.349 nan 8.240 nan 0.000 0.544 173 T N -2.684 111.669 114.554 -0.334 0.000 3.086 173 T HA 0.531 4.864 4.350 -0.028 0.000 0.250 173 T C 1.874 176.363 174.700 -0.351 0.000 1.074 173 T CA 0.193 62.112 62.100 -0.302 0.000 0.988 173 T CB -0.078 68.704 68.868 -0.143 0.000 0.988 173 T HN 0.393 nan 8.240 nan 0.000 0.530 174 A N 0.582 123.120 122.820 -0.469 0.000 2.178 174 A HA 0.481 4.785 4.320 -0.028 0.000 0.211 174 A C 0.482 177.843 177.584 -0.372 0.000 1.157 174 A CA -0.158 51.669 52.037 -0.351 0.000 0.780 174 A CB -0.379 18.478 19.000 -0.239 0.000 0.828 174 A HN 0.836 nan 8.150 nan 0.000 0.476 175 Y N -2.372 117.641 120.300 -0.478 0.000 2.609 175 Y HA 0.686 5.218 4.550 -0.031 0.000 0.342 175 Y C -0.159 175.613 175.900 -0.213 0.000 1.058 175 Y CA -0.851 57.037 58.100 -0.353 0.000 1.055 175 Y CB 0.549 38.739 38.460 -0.450 0.000 1.292 175 Y HN -0.004 nan 8.280 nan 0.000 0.476 176 T N -0.899 113.679 114.554 0.039 0.000 2.945 176 T HA 0.692 5.026 4.350 -0.028 0.000 0.286 176 T C 0.708 175.488 174.700 0.133 0.000 1.025 176 T CA -0.054 62.046 62.100 0.000 0.000 1.039 176 T CB 1.007 69.865 68.868 -0.018 0.000 1.068 176 T HN 2.050 nan 8.240 nan 0.000 0.497 177 G N 2.044 110.889 108.800 0.076 0.000 2.611 177 G HA2 -0.157 3.786 3.960 -0.028 0.000 0.301 177 G HA3 -0.157 3.786 3.960 -0.028 0.000 0.301 177 G C 0.171 175.160 174.900 0.149 0.000 1.233 177 G CA 0.515 45.660 45.100 0.075 0.000 0.993 177 G HN 2.106 nan 8.290 nan 0.000 0.553 178 S N -0.812 114.929 115.700 0.069 0.000 2.600 178 S HA 0.770 5.224 4.470 -0.028 0.000 0.300 178 S C -0.167 174.378 174.600 -0.091 0.000 1.087 178 S CA -0.661 57.567 58.200 0.046 0.000 0.965 178 S CB 2.133 65.356 63.200 0.038 0.000 1.089 178 S HN 0.900 nan 8.310 nan 0.000 0.496 179 I N 1.814 122.258 120.570 -0.211 0.000 2.474 179 I HA 0.232 4.385 4.170 -0.028 0.000 0.287 179 I C 0.190 176.163 176.117 -0.240 0.000 1.048 179 I CA -0.053 61.019 61.300 -0.379 0.000 1.383 179 I CB 1.220 38.864 38.000 -0.593 0.000 1.412 179 I HN 0.622 nan 8.210 nan 0.000 0.531 180 T N 5.648 120.065 114.554 -0.229 0.000 2.767 180 T HA 0.410 4.743 4.350 -0.028 0.000 0.288 180 T C -0.639 173.939 174.700 -0.203 0.000 0.963 180 T CA -0.209 61.830 62.100 -0.102 0.000 1.019 180 T CB 0.298 69.136 68.868 -0.049 0.000 0.923 180 T HN 0.165 nan 8.240 nan 0.000 0.468 181 Y N 1.118 121.407 120.300 -0.018 0.000 2.453 181 Y HA 0.634 5.169 4.550 -0.026 0.000 0.326 181 Y C 0.911 176.828 175.900 0.029 0.000 1.186 181 Y CA -0.563 57.526 58.100 -0.017 0.000 1.200 181 Y CB 2.126 40.573 38.460 -0.021 0.000 1.247 181 Y HN 0.509 nan 8.280 nan 0.000 0.482 182 T N 0.846 115.528 114.554 0.214 0.000 2.956 182 T HA 0.699 5.032 4.350 -0.028 0.000 0.312 182 T C -0.301 174.528 174.700 0.215 0.000 1.151 182 T CA -0.416 61.802 62.100 0.197 0.000 1.024 182 T CB 0.649 69.642 68.868 0.208 0.000 1.140 182 T HN 0.887 nan 8.240 nan 0.000 0.473 183 A N 2.470 125.412 122.820 0.203 0.000 2.238 183 A HA 0.673 4.976 4.320 -0.028 0.000 0.276 183 A C 0.515 178.241 177.584 0.237 0.000 1.464 183 A CA 0.111 52.261 52.037 0.189 0.000 0.835 183 A CB -0.430 18.657 19.000 0.145 0.000 1.277 183 A HN 1.097 nan 8.150 nan 0.000 0.534 184 S N -2.592 113.183 115.700 0.126 0.000 2.668 184 S HA 0.428 4.881 4.470 -0.028 0.000 0.277 184 S C 0.246 174.803 174.600 -0.071 0.000 1.170 184 S CA 0.201 58.418 58.200 0.028 0.000 0.994 184 S CB 1.109 64.349 63.200 0.065 0.000 1.051 184 S HN 1.349 nan 8.310 nan 0.000 0.484 185 T N 1.825 116.228 114.554 -0.252 0.000 3.107 185 T HA 0.254 4.587 4.350 -0.028 0.000 0.249 185 T C 1.380 175.891 174.700 -0.314 0.000 1.096 185 T CA 0.070 61.857 62.100 -0.520 0.000 1.012 185 T CB -0.131 68.200 68.868 -0.895 0.000 0.977 185 T HN 0.588 nan 8.240 nan 0.000 0.527 186 K N 1.009 121.313 120.400 -0.160 0.000 2.063 186 K HA -0.070 4.233 4.320 -0.028 0.000 0.208 186 K C 2.142 178.684 176.600 -0.098 0.000 1.048 186 K CA 1.462 57.687 56.287 -0.103 0.000 0.928 186 K CB -0.021 32.454 32.500 -0.042 0.000 0.713 186 K HN 0.433 nan 8.250 nan 0.000 0.442 187 Q N -1.670 118.085 119.800 -0.076 0.000 2.247 187 Q HA 0.097 4.420 4.340 -0.028 0.000 0.204 187 Q C 0.324 176.110 176.000 -0.357 0.000 0.872 187 Q CA 0.359 56.093 55.803 -0.115 0.000 0.951 187 Q CB 1.337 30.119 28.738 0.073 0.000 1.099 187 Q HN 0.559 nan 8.270 nan 0.000 0.501 188 G N 0.505 109.133 108.800 -0.286 0.000 2.157 188 G HA2 -0.246 3.697 3.960 -0.028 0.000 0.248 188 G HA3 -0.246 3.697 3.960 -0.028 0.000 0.248 188 G C -0.237 174.595 174.900 -0.113 0.000 0.979 188 G CA -0.224 44.725 45.100 -0.251 0.000 0.650 188 G HN 0.213 nan 8.290 nan 0.000 0.529 189 F N -0.712 119.362 119.950 0.207 0.000 2.403 189 F HA 0.696 5.207 4.527 -0.027 0.000 0.326 189 F C 0.485 176.509 175.800 0.373 0.000 1.081 189 F CA -1.759 56.432 58.000 0.319 0.000 1.041 189 F CB 0.589 39.767 39.000 0.296 0.000 1.234 189 F HN 0.055 nan 8.300 nan 0.000 0.503 190 W N 1.842 123.592 121.300 0.750 0.000 2.081 190 W HA 0.277 4.921 4.660 -0.026 0.000 0.433 190 W C 0.237 177.089 176.519 0.556 0.000 0.876 190 W CA -0.426 57.312 57.345 0.656 0.000 1.631 190 W CB -0.344 29.424 29.460 0.514 0.000 1.757 190 W HN 0.406 nan 8.180 nan 0.000 0.298 191 E N 4.718 125.297 120.200 0.632 0.000 2.220 191 E HA 0.039 4.372 4.350 -0.028 0.000 0.272 191 E C -0.019 176.878 176.600 0.494 0.000 1.099 191 E CA -0.192 56.497 56.400 0.481 0.000 0.907 191 E CB 0.499 30.404 29.700 0.342 0.000 1.022 191 E HN 0.441 nan 8.360 nan 0.000 0.428 192 W N 2.416 123.814 121.300 0.163 0.000 3.165 192 W HA 0.549 5.191 4.660 -0.030 0.000 0.351 192 W C -1.440 175.105 176.519 0.043 0.000 1.164 192 W CA -1.219 56.185 57.345 0.098 0.000 1.074 192 W CB 0.431 29.942 29.460 0.084 0.000 1.499 192 W HN 0.119 nan 8.180 nan 0.000 0.600 193 T N 1.846 116.396 114.554 -0.008 0.000 2.864 193 T HA 0.251 4.584 4.350 -0.028 0.000 0.299 193 T C -0.332 174.167 174.700 -0.335 0.000 1.011 193 T CA -0.216 61.721 62.100 -0.271 0.000 0.975 193 T CB 1.261 70.114 68.868 -0.026 0.000 0.962 193 T HN 0.508 nan 8.240 nan 0.000 0.448 194 S N 1.949 117.180 115.700 -0.780 0.000 2.552 194 S HA 0.073 4.526 4.470 -0.028 0.000 0.289 194 S C 1.765 176.359 174.600 -0.010 0.000 1.304 194 S CA 0.091 58.071 58.200 -0.366 0.000 1.063 194 S CB 0.390 63.375 63.200 -0.359 0.000 0.848 194 S HN 0.871 nan 8.310 nan 0.000 0.499 195 T N 2.029 116.679 114.554 0.159 0.000 3.118 195 T HA 0.462 4.795 4.350 -0.028 0.000 0.260 195 T C 1.036 175.907 174.700 0.284 0.000 1.139 195 T CA 0.529 62.764 62.100 0.224 0.000 1.085 195 T CB -0.425 68.584 68.868 0.235 0.000 0.934 195 T HN 1.172 nan 8.240 nan 0.000 0.518 196 G N 0.583 109.520 108.800 0.228 0.000 2.334 196 G HA2 0.380 4.323 3.960 -0.028 0.000 0.249 196 G HA3 0.380 4.323 3.960 -0.028 0.000 0.249 196 G C -1.757 173.074 174.900 -0.116 0.000 1.327 196 G CA -0.384 44.673 45.100 -0.072 0.000 0.979 196 G HN 0.934 nan 8.290 nan 0.000 0.471 197 Y N -1.785 118.000 120.300 -0.858 0.000 2.624 197 Y HA 0.916 5.450 4.550 -0.027 0.000 0.334 197 Y C -0.380 175.188 175.900 -0.554 0.000 1.155 197 Y CA -1.283 56.508 58.100 -0.514 0.000 1.046 197 Y CB 1.054 39.315 38.460 -0.332 0.000 1.316 197 Y HN 1.893 nan 8.280 nan 0.000 0.457 198 A N 1.336 123.854 122.820 -0.503 0.000 2.413 198 A HA 0.842 5.145 4.320 -0.028 0.000 0.307 198 A C -1.796 175.554 177.584 -0.390 0.000 1.087 198 A CA -0.913 50.860 52.037 -0.440 0.000 0.750 198 A CB 1.648 20.562 19.000 -0.143 0.000 1.296 198 A HN 0.825 nan 8.150 nan 0.000 0.423 199 V N 2.018 121.784 119.914 -0.247 0.000 2.435 199 V HA 0.611 4.714 4.120 -0.028 0.000 0.290 199 V C 1.341 177.371 176.094 -0.108 0.000 1.030 199 V CA 0.678 62.927 62.300 -0.086 0.000 0.881 199 V CB 0.424 32.245 31.823 -0.003 0.000 0.983 199 V HN 2.019 nan 8.190 nan 0.000 0.445 200 G N 5.050 113.802 108.800 -0.079 0.000 2.684 200 G HA2 -0.334 3.609 3.960 -0.028 0.000 0.332 200 G HA3 -0.334 3.609 3.960 -0.028 0.000 0.332 200 G C 0.818 175.663 174.900 -0.092 0.000 1.306 200 G CA 0.757 45.803 45.100 -0.089 0.000 1.002 200 G HN 1.497 nan 8.290 nan 0.000 0.545 201 S N 0.928 116.575 115.700 -0.087 0.000 2.583 201 S HA 0.557 5.010 4.470 -0.028 0.000 0.239 201 S C 1.544 176.096 174.600 -0.080 0.000 0.966 201 S CA 0.753 58.906 58.200 -0.079 0.000 0.973 201 S CB 0.496 63.656 63.200 -0.068 0.000 0.794 201 S HN 1.482 nan 8.310 nan 0.000 0.463 202 G N 2.000 110.743 108.800 -0.095 0.000 2.434 202 G HA2 0.287 4.230 3.960 -0.028 0.000 0.150 202 G HA3 0.287 4.230 3.960 -0.028 0.000 0.150 202 G C 0.016 174.858 174.900 -0.097 0.000 1.744 202 G CA 0.445 45.484 45.100 -0.103 0.000 0.973 202 G HN 0.450 nan 8.290 nan 0.000 0.397 203 F N -1.021 118.807 119.950 -0.203 0.000 2.990 203 F HA 0.687 5.198 4.527 -0.027 0.000 0.357 203 F C -0.020 175.630 175.800 -0.250 0.000 1.395 203 F CA -0.459 57.388 58.000 -0.256 0.000 1.087 203 F CB 1.418 40.313 39.000 -0.174 0.000 1.655 203 F HN 0.394 nan 8.300 nan 0.000 0.456 204 S N 0.905 116.426 115.700 -0.298 0.000 2.647 204 S HA 0.622 5.075 4.470 -0.028 0.000 0.300 204 S C -1.199 173.374 174.600 -0.046 0.000 1.129 204 S CA -0.016 58.145 58.200 -0.065 0.000 1.029 204 S CB 0.784 64.047 63.200 0.105 0.000 1.007 204 S HN 0.937 nan 8.310 nan 0.000 0.484 205 T N 3.040 117.590 114.554 -0.007 0.000 3.841 205 T HA 0.293 4.626 4.350 -0.028 0.000 0.428 205 T C -1.433 173.283 174.700 0.028 0.000 1.447 205 T CA -0.480 61.631 62.100 0.019 0.000 1.135 205 T CB 0.726 69.620 68.868 0.044 0.000 1.389 205 T HN 0.491 nan 8.240 nan 0.000 0.461 206 S N 4.535 120.245 115.700 0.017 0.000 2.474 206 S HA 0.626 5.080 4.470 -0.028 0.000 0.276 206 S C 0.148 174.730 174.600 -0.031 0.000 1.227 206 S CA -0.420 57.779 58.200 -0.002 0.000 1.050 206 S CB -0.004 63.197 63.200 0.003 0.000 0.939 206 S HN 0.547 nan 8.310 nan 0.000 0.490 212 G N 1.689 110.331 108.800 -0.263 0.000 2.866 212 G HA2 0.729 4.672 3.960 -0.028 0.000 0.289 212 G HA3 0.729 4.672 3.960 -0.028 0.000 0.289 212 G C -0.513 174.461 174.900 0.123 0.000 1.396 212 G CA -0.838 44.266 45.100 0.007 0.000 0.848 212 G HN 0.524 nan 8.290 nan 0.000 0.515 213 I N -2.049 118.706 120.570 0.309 0.000 2.562 213 I HA 0.807 4.961 4.170 -0.028 0.000 0.301 213 I C 0.266 176.748 176.117 0.609 0.000 1.003 213 I CA -1.291 60.278 61.300 0.448 0.000 1.127 213 I CB 2.318 40.446 38.000 0.212 0.000 1.304 213 I HN 0.563 nan 8.210 nan 0.000 0.446 214 A N 3.238 126.457 122.820 0.666 0.000 2.347 214 A HA 0.408 4.711 4.320 -0.028 0.000 0.287 214 A C -0.671 177.192 177.584 0.464 0.000 1.199 214 A CA -0.039 52.307 52.037 0.514 0.000 0.851 214 A CB -0.063 19.079 19.000 0.236 0.000 1.118 214 A HN 0.750 nan 8.150 nan 0.000 0.525 215 D N 2.521 123.149 120.400 0.380 0.000 2.346 215 D HA 0.217 4.840 4.640 -0.028 0.000 0.255 215 D C 1.184 177.636 176.300 0.254 0.000 1.276 215 D CA 0.270 54.453 54.000 0.304 0.000 0.941 215 D CB 0.839 41.785 40.800 0.243 0.000 1.199 215 D HN 0.435 nan 8.370 nan 0.000 0.537 216 T N -0.501 114.187 114.554 0.224 0.000 3.085 216 T HA 0.104 4.437 4.350 -0.028 0.000 0.263 216 T C 1.509 176.341 174.700 0.222 0.000 1.127 216 T CA 0.527 62.749 62.100 0.204 0.000 1.103 216 T CB 0.202 69.188 68.868 0.196 0.000 0.921 216 T HN 0.282 nan 8.240 nan 0.000 0.510 217 G N 0.008 108.933 108.800 0.207 0.000 3.434 217 G HA2 0.356 4.299 3.960 -0.028 0.000 0.258 217 G HA3 0.356 4.299 3.960 -0.028 0.000 0.258 217 G C -0.011 174.991 174.900 0.170 0.000 1.128 217 G CA -0.291 44.920 45.100 0.186 0.000 0.792 217 G HN 0.452 nan 8.290 nan 0.000 0.539 218 T N -0.121 114.548 114.554 0.192 0.000 2.841 218 T HA 0.366 4.699 4.350 -0.028 0.000 0.285 218 T C 1.366 176.193 174.700 0.212 0.000 0.991 218 T CA -0.343 61.869 62.100 0.186 0.000 0.966 218 T CB 1.719 70.690 68.868 0.171 0.000 0.962 218 T HN 0.007 nan 8.240 nan 0.000 0.438 219 T N 3.784 118.456 114.554 0.197 0.000 2.701 219 T HA 0.107 4.440 4.350 -0.028 0.000 0.263 219 T C 1.064 175.823 174.700 0.098 0.000 1.040 219 T CA 0.987 63.199 62.100 0.186 0.000 1.147 219 T CB -0.046 68.906 68.868 0.139 0.000 0.865 219 T HN 0.351 nan 8.240 nan 0.000 0.426 220 L N 0.296 121.507 121.223 -0.020 0.000 2.440 220 L HA 0.505 4.828 4.340 -0.028 0.000 0.262 220 L C -0.039 176.669 176.870 -0.270 0.000 1.072 220 L CA -0.955 53.705 54.840 -0.299 0.000 0.798 220 L CB 0.638 42.317 42.059 -0.634 0.000 1.307 220 L HN 0.132 nan 8.230 nan 0.000 0.475 221 L N 0.907 121.840 121.223 -0.484 0.000 2.265 221 L HA 0.352 4.675 4.340 -0.028 0.000 0.289 221 L C -1.459 175.016 176.870 -0.658 0.000 1.033 221 L CA -0.351 54.188 54.840 -0.501 0.000 0.814 221 L CB 0.634 42.356 42.059 -0.561 0.000 1.203 221 L HN 0.411 nan 8.230 nan 0.000 0.423 222 Y N 5.370 125.460 120.300 -0.350 0.000 2.334 222 Y HA 0.494 5.028 4.550 -0.027 0.000 0.336 222 Y C -0.113 175.594 175.900 -0.321 0.000 0.960 222 Y CA -0.338 57.602 58.100 -0.265 0.000 1.164 222 Y CB 1.485 39.847 38.460 -0.164 0.000 1.155 222 Y HN 0.401 nan 8.280 nan 0.000 0.478 223 L N 5.341 126.445 121.223 -0.197 0.000 2.301 223 L HA 0.638 4.961 4.340 -0.028 0.000 0.264 223 L C -2.468 174.315 176.870 -0.145 0.000 1.016 223 L CA -2.580 52.109 54.840 -0.252 0.000 0.821 223 L CB 2.510 44.337 42.059 -0.387 0.000 1.346 223 L HN 0.331 nan 8.230 nan 0.000 0.429 224 P HA 0.043 nan 4.420 nan 0.000 0.270 224 P C -0.208 177.054 177.300 -0.063 0.000 1.223 224 P CA -0.013 63.040 63.100 -0.079 0.000 0.785 224 P CB 0.766 32.412 31.700 -0.090 0.000 0.923 225 A N 1.633 124.447 122.820 -0.010 0.000 1.968 225 A HA -0.129 4.174 4.320 -0.028 0.000 0.217 225 A C 2.034 179.643 177.584 0.041 0.000 1.169 225 A CA 2.186 54.250 52.037 0.044 0.000 0.638 225 A CB -1.976 17.059 19.000 0.059 0.000 0.812 225 A HN 0.631 nan 8.150 nan 0.000 0.446 226 T N -1.861 112.701 114.554 0.013 0.000 2.635 226 T HA -0.182 4.151 4.350 -0.028 0.000 0.267 226 T C 1.710 176.399 174.700 -0.017 0.000 1.040 226 T CA 1.971 64.077 62.100 0.011 0.000 1.156 226 T CB -1.029 67.846 68.868 0.011 0.000 0.863 226 T HN 0.088 nan 8.240 nan 0.000 0.430 227 V N 1.321 121.155 119.914 -0.133 0.000 2.343 227 V HA -0.115 3.988 4.120 -0.028 0.000 0.247 227 V C 3.017 179.042 176.094 -0.114 0.000 1.051 227 V CA 1.606 63.724 62.300 -0.304 0.000 1.036 227 V CB -0.707 30.726 31.823 -0.650 0.000 0.654 227 V HN 0.441 nan 8.190 nan 0.000 0.451 228 V N -0.723 119.127 119.914 -0.108 0.000 2.427 228 V HA -0.223 3.881 4.120 -0.028 0.000 0.248 228 V C 2.624 178.706 176.094 -0.020 0.000 1.051 228 V CA 2.198 64.439 62.300 -0.099 0.000 1.048 228 V CB -0.492 31.275 31.823 -0.093 0.000 0.666 228 V HN 0.580 nan 8.190 nan 0.000 0.456 229 S N -0.145 115.583 115.700 0.048 0.000 2.368 229 S HA -0.190 4.263 4.470 -0.028 0.000 0.225 229 S C 2.216 176.882 174.600 0.111 0.000 1.030 229 S CA 1.530 59.804 58.200 0.122 0.000 0.999 229 S CB -0.373 62.914 63.200 0.145 0.000 0.844 229 S HN 0.621 nan 8.310 nan 0.000 0.459 230 A N -0.056 122.829 122.820 0.109 0.000 1.948 230 A HA -0.158 4.145 4.320 -0.028 0.000 0.220 230 A C 2.011 179.646 177.584 0.084 0.000 1.177 230 A CA 2.013 54.125 52.037 0.125 0.000 0.636 230 A CB -1.033 18.091 19.000 0.207 0.000 0.815 230 A HN 0.794 nan 8.150 nan 0.000 0.449 231 Y N -1.855 118.409 120.300 -0.060 0.000 2.176 231 Y HA -0.092 4.440 4.550 -0.031 0.000 0.291 231 Y C 2.012 177.715 175.900 -0.327 0.000 1.122 231 Y CA 1.501 59.469 58.100 -0.219 0.000 1.128 231 Y CB -0.448 37.763 38.460 -0.414 0.000 1.005 231 Y HN 0.379 nan 8.280 nan 0.000 0.509 232 W N 0.114 121.351 121.300 -0.104 0.000 2.678 232 W HA 0.091 4.738 4.660 -0.023 0.000 0.256 232 W C 2.407 178.871 176.519 -0.092 0.000 1.280 232 W CA 0.793 58.043 57.345 -0.159 0.000 1.345 232 W CB -0.236 29.098 29.460 -0.211 0.000 1.118 232 W HN 0.170 nan 8.180 nan 0.000 0.629 233 A N -0.224 122.666 122.820 0.116 0.000 2.070 233 A HA -0.189 4.114 4.320 -0.028 0.000 0.220 233 A C 1.871 179.449 177.584 -0.010 0.000 1.159 233 A CA 1.124 53.205 52.037 0.074 0.000 0.656 233 A CB -0.262 18.773 19.000 0.058 0.000 0.800 233 A HN 0.189 nan 8.150 nan 0.000 0.453 234 Q N -0.574 119.147 119.800 -0.131 0.000 2.360 234 Q HA 0.153 4.476 4.340 -0.028 0.000 0.202 234 Q C -0.341 175.558 176.000 -0.170 0.000 0.915 234 Q CA 0.328 56.022 55.803 -0.183 0.000 0.943 234 Q CB 0.289 28.847 28.738 -0.300 0.000 1.064 234 Q HN 0.388 nan 8.270 nan 0.000 0.511 235 V N 0.746 120.602 119.914 -0.097 0.000 2.357 235 V HA 0.167 4.271 4.120 -0.028 0.000 0.284 235 V C 1.349 177.511 176.094 0.114 0.000 1.018 235 V CA -0.162 62.143 62.300 0.009 0.000 0.841 235 V CB 1.539 33.423 31.823 0.103 0.000 0.991 235 V HN 0.114 nan 8.190 nan 0.000 0.437 236 S N 4.268 120.022 115.700 0.090 0.000 2.427 236 S HA -0.142 4.311 4.470 -0.028 0.000 0.231 236 S C 1.337 176.014 174.600 0.129 0.000 1.045 236 S CA 1.970 60.226 58.200 0.095 0.000 1.154 236 S CB -0.275 62.972 63.200 0.078 0.000 1.093 236 S HN 1.048 nan 8.310 nan 0.000 0.422 237 G N 2.075 110.972 108.800 0.163 0.000 2.530 237 G HA2 0.517 4.461 3.960 -0.028 0.000 0.313 237 G HA3 0.517 4.461 3.960 -0.028 0.000 0.313 237 G C -0.592 174.407 174.900 0.166 0.000 0.971 237 G CA -0.360 44.824 45.100 0.140 0.000 1.237 237 G HN 0.626 nan 8.290 nan 0.000 0.446 238 K N -0.689 119.766 120.400 0.092 0.000 3.817 238 K HA 0.125 4.428 4.320 -0.028 0.000 0.456 238 K C -1.632 174.814 176.600 -0.257 0.000 1.101 238 K CA -0.907 55.381 56.287 0.001 0.000 0.903 238 K CB -0.106 32.380 32.500 -0.022 0.000 1.463 238 K HN 0.228 nan 8.250 nan 0.000 0.550 239 S N 0.523 115.939 115.700 -0.474 0.000 2.475 239 S HA 0.439 4.892 4.470 -0.028 0.000 0.281 239 S C -0.834 173.556 174.600 -0.349 0.000 1.198 239 S CA -0.176 57.560 58.200 -0.773 0.000 1.063 239 S CB 0.861 63.504 63.200 -0.927 0.000 0.972 239 S HN 0.584 nan 8.310 nan 0.000 0.486 240 S N 3.510 119.052 115.700 -0.263 0.000 2.473 240 S HA 0.470 4.923 4.470 -0.028 0.000 0.307 240 S C 0.775 175.325 174.600 -0.083 0.000 1.094 240 S CA -0.664 57.459 58.200 -0.128 0.000 1.070 240 S CB 1.649 64.806 63.200 -0.071 0.000 1.019 240 S HN 0.612 nan 8.310 nan 0.000 0.480 241 S N 2.695 118.357 115.700 -0.063 0.000 2.406 241 S HA -0.038 4.415 4.470 -0.028 0.000 0.224 241 S C 2.103 176.687 174.600 -0.027 0.000 1.030 241 S CA 1.136 59.310 58.200 -0.043 0.000 0.958 241 S CB -0.276 62.901 63.200 -0.038 0.000 0.811 241 S HN 0.936 nan 8.310 nan 0.000 0.489 242 S N 1.053 116.737 115.700 -0.026 0.000 2.406 242 S HA 0.014 4.468 4.470 -0.028 0.000 0.228 242 S C 1.634 176.221 174.600 -0.022 0.000 1.020 242 S CA 0.767 58.953 58.200 -0.023 0.000 0.965 242 S CB -0.392 62.794 63.200 -0.023 0.000 0.798 242 S HN 0.281 nan 8.310 nan 0.000 0.488 243 V N 1.288 121.197 119.914 -0.008 0.000 3.354 243 V HA 0.330 4.433 4.120 -0.028 0.000 0.258 243 V C 1.574 177.681 176.094 0.022 0.000 1.159 243 V CA 0.430 62.729 62.300 -0.001 0.000 1.125 243 V CB -1.158 30.706 31.823 0.068 0.000 0.774 243 V HN 0.740 nan 8.190 nan 0.000 0.464 244 G N 0.734 109.558 108.800 0.040 0.000 2.367 244 G HA2 0.155 4.098 3.960 -0.028 0.000 0.295 244 G HA3 0.155 4.098 3.960 -0.028 0.000 0.295 244 G C 0.347 175.351 174.900 0.173 0.000 1.019 244 G CA 0.537 45.680 45.100 0.071 0.000 1.224 244 G HN 1.391 nan 8.290 nan 0.000 0.510 245 G N -1.018 107.855 108.800 0.122 0.000 2.386 245 G HA2 0.524 4.467 3.960 -0.028 0.000 0.302 245 G HA3 0.524 4.467 3.960 -0.028 0.000 0.302 245 G C -0.355 174.464 174.900 -0.135 0.000 1.629 245 G CA -0.525 44.649 45.100 0.122 0.000 0.917 245 G HN 0.992 nan 8.290 nan 0.000 0.676 246 Y N 0.006 120.121 120.300 -0.308 0.000 2.805 246 Y HA 0.130 4.665 4.550 -0.026 0.000 0.386 246 Y C 1.593 177.137 175.900 -0.592 0.000 1.313 246 Y CA 1.099 58.827 58.100 -0.620 0.000 1.683 246 Y CB -0.425 37.336 38.460 -1.165 0.000 1.168 246 Y HN 0.789 nan 8.280 nan 0.000 0.514 247 V N 2.893 122.670 119.914 -0.229 0.000 3.046 247 V HA 0.947 5.051 4.120 -0.028 0.000 0.316 247 V C -0.794 175.304 176.094 0.007 0.000 1.104 247 V CA -1.421 60.828 62.300 -0.084 0.000 1.006 247 V CB 2.488 34.311 31.823 -0.000 0.000 1.058 247 V HN 0.577 nan 8.190 nan 0.000 0.440 248 F N -0.256 119.650 119.950 -0.072 0.000 2.650 248 F HA 0.929 5.440 4.527 -0.026 0.000 0.310 248 F C -3.393 172.456 175.800 0.082 0.000 1.112 248 F CA -2.498 55.524 58.000 0.037 0.000 0.986 248 F CB 1.271 40.362 39.000 0.151 0.000 1.285 248 F HN 0.377 nan 8.300 nan 0.000 0.440 249 P HA 0.161 nan 4.420 nan 0.000 0.271 249 P C 0.477 177.722 177.300 -0.092 0.000 1.226 249 P CA -0.136 62.943 63.100 -0.035 0.000 0.765 249 P CB 0.831 32.592 31.700 0.101 0.000 0.835 250 c N 1.912 120.392 118.600 -0.199 0.000 2.398 250 c HA -0.176 4.378 4.570 -0.028 0.000 0.279 250 c C 2.624 176.773 174.090 0.098 0.000 1.250 250 c CA 2.087 58.343 56.329 -0.121 0.000 1.786 250 c CB -1.823 40.643 42.510 -0.073 0.000 2.018 250 c HN 0.670 nan 8.230 nan 0.000 0.494 251 S N 1.055 116.817 115.700 0.103 0.000 2.481 251 S HA 0.209 4.662 4.470 -0.028 0.000 0.231 251 S C 0.943 175.650 174.600 0.178 0.000 0.996 251 S CA 0.624 58.902 58.200 0.129 0.000 0.942 251 S CB -0.412 62.837 63.200 0.082 0.000 0.768 251 S HN 0.658 nan 8.310 nan 0.000 0.520 252 A N 1.700 124.685 122.820 0.274 0.000 2.555 252 A HA 0.408 4.712 4.320 -0.028 0.000 0.233 252 A C 0.500 178.225 177.584 0.235 0.000 1.060 252 A CA 0.187 52.392 52.037 0.279 0.000 0.759 252 A CB -0.235 19.011 19.000 0.410 0.000 0.995 252 A HN 0.368 nan 8.150 nan 0.000 0.506 253 T N 2.823 117.454 114.554 0.128 0.000 2.806 253 T HA 0.477 4.811 4.350 -0.028 0.000 0.290 253 T C 0.145 174.845 174.700 -0.000 0.000 0.966 253 T CA -0.054 62.093 62.100 0.078 0.000 1.060 253 T CB 0.226 69.118 68.868 0.040 0.000 0.927 253 T HN 0.419 nan 8.240 nan 0.000 0.485 254 L N 5.641 126.842 121.223 -0.037 0.000 2.350 254 L HA 0.434 4.757 4.340 -0.028 0.000 0.275 254 L C -1.818 174.983 176.870 -0.115 0.000 1.099 254 L CA -2.127 52.624 54.840 -0.149 0.000 0.808 254 L CB 0.387 42.357 42.059 -0.148 0.000 1.149 254 L HN 0.413 nan 8.230 nan 0.000 0.442 255 P HA 0.181 nan 4.420 nan 0.000 0.276 255 P C -0.616 176.683 177.300 -0.002 0.000 1.252 255 P CA -0.671 62.352 63.100 -0.128 0.000 0.802 255 P CB 0.798 32.364 31.700 -0.223 0.000 1.035 256 S N 0.055 115.751 115.700 -0.007 0.000 2.617 256 S HA 0.422 4.876 4.470 -0.028 0.000 0.259 256 S C -0.506 174.202 174.600 0.179 0.000 1.301 256 S CA -0.285 57.935 58.200 0.035 0.000 0.984 256 S CB -0.058 63.112 63.200 -0.051 0.000 0.954 256 S HN 0.404 nan 8.310 nan 0.000 0.572 257 F N 0.323 120.281 119.950 0.013 0.000 2.518 257 F HA 0.462 4.973 4.527 -0.027 0.000 0.323 257 F C -0.306 175.531 175.800 0.061 0.000 1.129 257 F CA -0.393 57.647 58.000 0.066 0.000 0.920 257 F CB 1.831 40.807 39.000 -0.040 0.000 1.160 257 F HN 0.652 nan 8.300 nan 0.000 0.440 258 T N 7.225 121.572 114.554 -0.346 0.000 2.806 258 T HA 0.469 4.803 4.350 -0.028 0.000 0.290 258 T C -0.782 173.809 174.700 -0.182 0.000 0.966 258 T CA -0.089 61.873 62.100 -0.229 0.000 1.060 258 T CB 0.285 69.064 68.868 -0.148 0.000 0.927 258 T HN 0.398 nan 8.240 nan 0.000 0.485 259 F N 0.085 120.110 119.950 0.125 0.000 2.538 259 F HA 0.844 5.358 4.527 -0.021 0.000 0.325 259 F C 0.285 176.245 175.800 0.267 0.000 1.066 259 F CA -1.686 56.481 58.000 0.279 0.000 0.946 259 F CB 0.774 40.103 39.000 0.548 0.000 1.199 259 F HN 0.596 nan 8.300 nan 0.000 0.473 260 G N 1.051 110.180 108.800 0.548 0.000 2.395 260 G HA2 0.533 4.477 3.960 -0.028 0.000 0.283 260 G HA3 0.533 4.477 3.960 -0.028 0.000 0.283 260 G C -1.616 173.461 174.900 0.294 0.000 1.178 260 G CA -0.753 44.569 45.100 0.370 0.000 0.837 260 G HN 0.713 nan 8.290 nan 0.000 0.518 261 V N 2.848 122.815 119.914 0.087 0.000 2.419 261 V HA 0.633 4.736 4.120 -0.028 0.000 0.287 261 V C 1.116 177.238 176.094 0.047 0.000 1.017 261 V CA 0.369 62.713 62.300 0.073 0.000 0.844 261 V CB 0.333 32.069 31.823 -0.145 0.000 1.011 261 V HN 1.543 nan 8.190 nan 0.000 0.429 262 G N 5.264 114.123 108.800 0.100 0.000 2.672 262 G HA2 -0.351 3.593 3.960 -0.028 0.000 0.324 262 G HA3 -0.351 3.593 3.960 -0.028 0.000 0.324 262 G C 1.113 176.022 174.900 0.014 0.000 1.286 262 G CA 0.956 46.095 45.100 0.064 0.000 1.004 262 G HN 1.345 nan 8.290 nan 0.000 0.548 263 S N 0.620 116.304 115.700 -0.027 0.000 2.575 263 S HA 0.633 5.086 4.470 -0.028 0.000 0.215 263 S C 1.068 175.583 174.600 -0.141 0.000 0.966 263 S CA 1.121 59.270 58.200 -0.086 0.000 0.911 263 S CB 0.258 63.423 63.200 -0.059 0.000 0.780 263 S HN 1.844 nan 8.310 nan 0.000 0.514 264 A N 2.379 125.131 122.820 -0.113 0.000 2.304 264 A HA 0.712 5.015 4.320 -0.028 0.000 0.271 264 A C 0.175 177.638 177.584 -0.202 0.000 1.091 264 A CA -0.670 51.280 52.037 -0.145 0.000 0.812 264 A CB 0.507 19.441 19.000 -0.110 0.000 1.056 264 A HN 0.295 nan 8.150 nan 0.000 0.489 265 R N 1.070 121.431 120.500 -0.231 0.000 2.561 265 R HA 0.459 4.782 4.340 -0.028 0.000 0.297 265 R C -1.279 174.840 176.300 -0.300 0.000 0.969 265 R CA -0.656 55.278 56.100 -0.275 0.000 0.879 265 R CB 1.255 31.381 30.300 -0.289 0.000 1.178 265 R HN 0.563 nan 8.270 nan 0.000 0.445 266 I N 3.143 123.417 120.570 -0.493 0.000 2.359 266 I HA 0.349 4.503 4.170 -0.028 0.000 0.294 266 I C 0.213 176.053 176.117 -0.462 0.000 0.987 266 I CA -0.992 59.980 61.300 -0.546 0.000 1.225 266 I CB 1.585 39.085 38.000 -0.833 0.000 1.366 266 I HN 0.163 nan 8.210 nan 0.000 0.466 267 V N 6.939 126.708 119.914 -0.242 0.000 2.409 267 V HA 0.434 4.538 4.120 -0.028 0.000 0.291 267 V C 0.260 176.283 176.094 -0.118 0.000 1.020 267 V CA -0.620 61.585 62.300 -0.158 0.000 0.848 267 V CB 1.956 33.690 31.823 -0.149 0.000 0.990 267 V HN 0.420 nan 8.190 nan 0.000 0.430 268 I N 6.759 127.316 120.570 -0.022 0.000 2.322 268 I HA 0.285 4.438 4.170 -0.028 0.000 0.292 268 I C -2.277 173.682 176.117 -0.264 0.000 1.060 268 I CA -1.770 59.485 61.300 -0.075 0.000 1.309 268 I CB 1.199 39.303 38.000 0.173 0.000 1.415 268 I HN 0.357 nan 8.210 nan 0.000 0.492 269 P HA -0.004 nan 4.420 nan 0.000 0.266 269 P C 1.176 178.293 177.300 -0.304 0.000 1.195 269 P CA 0.103 62.908 63.100 -0.491 0.000 0.768 269 P CB 0.784 32.005 31.700 -0.799 0.000 0.838 270 G N 2.158 110.878 108.800 -0.132 0.000 2.507 270 G HA2 -0.285 3.658 3.960 -0.028 0.000 0.221 270 G HA3 -0.285 3.658 3.960 -0.028 0.000 0.221 270 G C 1.035 175.939 174.900 0.008 0.000 1.119 270 G CA 0.795 45.872 45.100 -0.038 0.000 0.751 270 G HN 0.432 nan 8.290 nan 0.000 0.574 271 D N -1.059 119.332 120.400 -0.017 0.000 2.289 271 D HA 0.010 4.633 4.640 -0.028 0.000 0.207 271 D C 1.863 178.257 176.300 0.158 0.000 0.966 271 D CA 0.213 54.270 54.000 0.096 0.000 0.868 271 D CB -0.072 40.750 40.800 0.036 0.000 0.943 271 D HN 0.319 nan 8.370 nan 0.000 0.514 272 Y N 0.742 120.893 120.300 -0.247 0.000 2.352 272 Y HA 0.018 4.555 4.550 -0.022 0.000 0.292 272 Y C 2.187 178.146 175.900 0.099 0.000 1.136 272 Y CA -0.033 57.955 58.100 -0.187 0.000 1.227 272 Y CB -0.599 37.770 38.460 -0.153 0.000 0.991 272 Y HN 0.016 nan 8.280 nan 0.000 0.545 273 I N -0.483 120.253 120.570 0.277 0.000 2.830 273 I HA -0.141 4.012 4.170 -0.028 0.000 0.263 273 I C 0.553 176.928 176.117 0.430 0.000 1.230 273 I CA 0.779 62.239 61.300 0.266 0.000 1.480 273 I CB -0.137 37.871 38.000 0.013 0.000 1.095 273 I HN -0.034 nan 8.210 nan 0.000 0.455 274 D N 0.449 121.082 120.400 0.387 0.000 2.365 274 D HA 0.040 4.663 4.640 -0.028 0.000 0.237 274 D C 0.581 177.144 176.300 0.438 0.000 1.190 274 D CA 0.039 54.345 54.000 0.511 0.000 0.867 274 D CB 0.650 41.717 40.800 0.446 0.000 1.050 274 D HN -0.067 nan 8.370 nan 0.000 0.491 275 F N 2.636 122.833 119.950 0.412 0.000 2.044 275 F HA 0.271 4.781 4.527 -0.028 0.000 0.286 275 F C 1.993 177.957 175.800 0.274 0.000 1.173 275 F CA 1.586 59.789 58.000 0.339 0.000 1.141 275 F CB -0.390 38.824 39.000 0.357 0.000 1.012 275 F HN 0.530 nan 8.300 nan 0.000 0.482 276 G N -2.178 106.847 108.800 0.374 0.000 2.474 276 G HA2 0.282 4.226 3.960 -0.028 0.000 0.234 276 G HA3 0.282 4.226 3.960 -0.028 0.000 0.234 276 G C -2.920 172.060 174.900 0.134 0.000 1.204 276 G CA -0.707 44.513 45.100 0.201 0.000 0.939 276 G HN -0.126 nan 8.290 nan 0.000 0.491 277 P HA 0.219 nan 4.420 nan 0.000 0.265 277 P C 1.260 178.579 177.300 0.033 0.000 1.193 277 P CA -0.096 63.013 63.100 0.014 0.000 0.765 277 P CB 0.496 32.196 31.700 -0.001 0.000 0.823 278 I N -0.514 120.066 120.570 0.017 0.000 2.439 278 I HA -0.007 4.147 4.170 -0.028 0.000 0.251 278 I C 0.565 176.659 176.117 -0.037 0.000 1.139 278 I CA 1.206 62.503 61.300 -0.006 0.000 1.438 278 I CB -0.118 37.880 38.000 -0.004 0.000 1.085 278 I HN 0.067 nan 8.210 nan 0.000 0.427 279 S N 0.119 115.803 115.700 -0.027 0.000 2.548 279 S HA 0.355 4.809 4.470 -0.028 0.000 0.276 279 S C -0.340 174.247 174.600 -0.021 0.000 1.129 279 S CA -0.563 57.620 58.200 -0.029 0.000 0.931 279 S CB 1.660 64.841 63.200 -0.031 0.000 1.068 279 S HN 0.293 nan 8.310 nan 0.000 0.480 280 T N 2.778 117.320 114.554 -0.020 0.000 2.656 280 T HA 0.275 4.608 4.350 -0.028 0.000 0.258 280 T C 1.020 175.711 174.700 -0.016 0.000 1.020 280 T CA 1.589 63.679 62.100 -0.017 0.000 1.191 280 T CB -0.531 68.326 68.868 -0.018 0.000 1.004 280 T HN 1.334 nan 8.240 nan 0.000 0.498 281 G N 3.256 112.048 108.800 -0.015 0.000 2.401 281 G HA2 -0.102 3.841 3.960 -0.028 0.000 0.283 281 G HA3 -0.102 3.841 3.960 -0.028 0.000 0.283 281 G C 0.139 175.029 174.900 -0.016 0.000 1.117 281 G CA -0.227 44.865 45.100 -0.013 0.000 1.051 281 G HN 1.194 nan 8.290 nan 0.000 0.510 282 S N -2.066 113.583 115.700 -0.086 0.000 4.054 282 S HA -0.207 4.246 4.470 -0.028 0.000 0.840 282 S C 0.939 175.437 174.600 -0.170 0.000 1.146 282 S CA 0.668 58.789 58.200 -0.132 0.000 1.121 282 S CB -0.766 62.393 63.200 -0.069 0.000 1.722 282 S HN 1.510 nan 8.310 nan 0.000 0.318 283 c N 5.145 123.512 118.600 -0.389 0.000 2.366 283 c HA 0.687 5.241 4.570 -0.028 0.000 0.345 283 c C 0.378 174.361 174.090 -0.179 0.000 1.209 283 c CA -0.655 55.438 56.329 -0.395 0.000 2.050 283 c CB 0.450 42.413 42.510 -0.911 0.000 2.359 283 c HN 0.754 nan 8.230 nan 0.000 0.527 284 F N 1.783 121.730 119.950 -0.004 0.000 2.404 284 F HA 0.562 5.073 4.527 -0.027 0.000 0.345 284 F C 0.757 176.804 175.800 0.411 0.000 1.110 284 F CA -0.003 58.081 58.000 0.139 0.000 1.130 284 F CB 0.632 39.702 39.000 0.117 0.000 1.129 284 F HN 0.699 nan 8.300 nan 0.000 0.500 285 G N 2.287 110.975 108.800 -0.188 0.000 2.528 285 G HA2 0.421 4.364 3.960 -0.028 0.000 0.289 285 G HA3 0.421 4.364 3.960 -0.028 0.000 0.289 285 G C 0.560 175.419 174.900 -0.068 0.000 1.192 285 G CA -0.355 44.888 45.100 0.240 0.000 0.921 285 G HN 0.986 nan 8.290 nan 0.000 0.512 286 G N -1.116 107.758 108.800 0.122 0.000 3.277 286 G HA2 0.368 4.311 3.960 -0.028 0.000 0.243 286 G HA3 0.368 4.311 3.960 -0.028 0.000 0.243 286 G C 0.235 174.947 174.900 -0.312 0.000 1.107 286 G CA -0.166 44.862 45.100 -0.121 0.000 0.771 286 G HN 0.465 nan 8.290 nan 0.000 0.544 287 I N 0.912 121.329 120.570 -0.255 0.000 2.500 287 I HA 0.405 4.558 4.170 -0.028 0.000 0.286 287 I C -1.260 174.726 176.117 -0.218 0.000 1.063 287 I CA -0.695 60.345 61.300 -0.433 0.000 1.062 287 I CB 1.992 39.514 38.000 -0.798 0.000 1.223 287 I HN -0.109 nan 8.210 nan 0.000 0.435 288 Q N 3.187 122.769 119.800 -0.362 0.000 2.416 288 Q HA 0.471 4.794 4.340 -0.028 0.000 0.281 288 Q C -0.741 175.222 176.000 -0.060 0.000 1.067 288 Q CA -0.608 55.069 55.803 -0.210 0.000 0.809 288 Q CB 2.900 31.464 28.738 -0.291 0.000 1.418 288 Q HN 0.660 nan 8.270 nan 0.000 0.411 295 A N 1.909 124.751 122.820 0.036 0.000 1.997 295 A HA 0.186 4.490 4.320 -0.028 0.000 0.221 295 A C 2.073 179.667 177.584 0.016 0.000 1.172 295 A CA 2.095 54.147 52.037 0.024 0.000 0.645 295 A CB -1.392 17.629 19.000 0.035 0.000 0.813 295 A HN 1.170 nan 8.150 nan 0.000 0.454 296 G N -1.862 106.948 108.800 0.018 0.000 2.939 296 G HA2 0.284 4.228 3.960 -0.028 0.000 0.210 296 G HA3 0.284 4.228 3.960 -0.028 0.000 0.210 296 G C 1.212 176.104 174.900 -0.013 0.000 1.160 296 G CA 0.697 45.801 45.100 0.007 0.000 0.770 296 G HN 0.457 nan 8.290 nan 0.000 0.543 297 I N -1.052 119.498 120.570 -0.033 0.000 3.565 297 I HA 0.281 4.434 4.170 -0.028 0.000 0.287 297 I C 2.082 178.174 176.117 -0.041 0.000 1.193 297 I CA 1.017 62.275 61.300 -0.070 0.000 1.402 297 I CB 0.645 38.550 38.000 -0.158 0.000 1.284 297 I HN 0.216 nan 8.210 nan 0.000 0.454 298 G N 1.821 110.603 108.800 -0.030 0.000 2.175 298 G HA2 -0.185 3.758 3.960 -0.028 0.000 0.244 298 G HA3 -0.185 3.758 3.960 -0.028 0.000 0.244 298 G C 0.411 175.306 174.900 -0.008 0.000 0.982 298 G CA 0.276 45.369 45.100 -0.010 0.000 0.641 298 G HN 0.354 nan 8.290 nan 0.000 0.527 299 I N -2.061 118.490 120.570 -0.032 0.000 2.846 299 I HA 0.559 4.713 4.170 -0.028 0.000 0.307 299 I C -0.385 175.705 176.117 -0.045 0.000 1.053 299 I CA -1.464 59.817 61.300 -0.031 0.000 1.050 299 I CB 1.539 39.511 38.000 -0.048 0.000 1.239 299 I HN 0.008 nan 8.210 nan 0.000 0.439 300 N N 3.965 122.645 118.700 -0.032 0.000 2.442 300 N HA 0.402 5.125 4.740 -0.028 0.000 0.265 300 N C -0.770 174.740 175.510 -0.000 0.000 1.138 300 N CA -0.276 52.747 53.050 -0.044 0.000 0.956 300 N CB 1.097 39.543 38.487 -0.069 0.000 1.067 300 N HN 0.445 nan 8.380 nan 0.000 0.474 301 I N 2.864 123.423 120.570 -0.019 0.000 2.306 301 I HA 0.191 4.344 4.170 -0.028 0.000 0.288 301 I C -0.476 175.612 176.117 -0.048 0.000 1.036 301 I CA -0.667 60.673 61.300 0.066 0.000 1.221 301 I CB 0.227 38.287 38.000 0.100 0.000 1.385 301 I HN 0.371 nan 8.210 nan 0.000 0.472 302 F N 5.146 125.152 119.950 0.093 0.000 2.613 302 F HA 0.243 4.752 4.527 -0.030 0.000 0.341 302 F C 1.419 177.309 175.800 0.150 0.000 1.288 302 F CA 0.001 58.059 58.000 0.096 0.000 1.103 302 F CB -0.139 38.995 39.000 0.224 0.000 1.423 302 F HN 0.493 nan 8.300 nan 0.000 0.651 303 G N 1.578 110.485 108.800 0.178 0.000 2.494 303 G HA2 0.031 3.975 3.960 -0.028 0.000 0.270 303 G HA3 0.031 3.975 3.960 -0.028 0.000 0.270 303 G C 0.682 175.710 174.900 0.213 0.000 1.423 303 G CA -0.421 44.800 45.100 0.201 0.000 1.055 303 G HN 0.372 nan 8.290 nan 0.000 0.536 304 D N -1.056 119.481 120.400 0.228 0.000 2.117 304 D HA -0.130 4.494 4.640 -0.028 0.000 0.197 304 D C 2.751 179.210 176.300 0.265 0.000 0.987 304 D CA 0.758 54.909 54.000 0.252 0.000 0.829 304 D CB -0.427 40.605 40.800 0.388 0.000 0.961 304 D HN 0.054 nan 8.370 nan 0.000 0.460 305 V N 1.500 121.578 119.914 0.273 0.000 2.317 305 V HA -0.315 3.788 4.120 -0.028 0.000 0.251 305 V C 2.504 178.778 176.094 0.301 0.000 1.065 305 V CA 2.076 64.550 62.300 0.291 0.000 1.049 305 V CB -0.805 31.143 31.823 0.209 0.000 0.651 305 V HN 0.224 nan 8.190 nan 0.000 0.450 306 A N -0.669 122.308 122.820 0.262 0.000 1.897 306 A HA -0.040 4.263 4.320 -0.028 0.000 0.215 306 A C 2.136 179.997 177.584 0.462 0.000 1.181 306 A CA 1.498 53.773 52.037 0.396 0.000 0.620 306 A CB -0.362 18.824 19.000 0.310 0.000 0.821 306 A HN 0.521 nan 8.150 nan 0.000 0.443 307 L N -0.227 121.199 121.223 0.338 0.000 2.270 307 L HA -0.073 4.251 4.340 -0.028 0.000 0.210 307 L C 2.382 179.346 176.870 0.158 0.000 1.104 307 L CA 1.285 56.282 54.840 0.262 0.000 0.804 307 L CB -0.396 41.749 42.059 0.144 0.000 0.937 307 L HN 0.567 nan 8.230 nan 0.000 0.450 308 K N 1.170 121.663 120.400 0.154 0.000 2.442 308 K HA -0.053 4.250 4.320 -0.028 0.000 0.198 308 K C 1.713 178.454 176.600 0.234 0.000 1.042 308 K CA 1.121 57.471 56.287 0.105 0.000 0.958 308 K CB -0.142 32.382 32.500 0.041 0.000 0.766 308 K HN 0.171 nan 8.250 nan 0.000 0.474 309 A N 0.815 123.848 122.820 0.354 0.000 2.235 309 A HA 0.350 4.653 4.320 -0.028 0.000 0.208 309 A C 0.826 178.543 177.584 0.221 0.000 1.172 309 A CA 0.515 52.758 52.037 0.344 0.000 0.786 309 A CB -0.173 18.997 19.000 0.283 0.000 0.804 309 A HN 0.521 nan 8.150 nan 0.000 0.479 310 A N -1.573 121.365 122.820 0.198 0.000 2.569 310 A HA 0.650 4.954 4.320 -0.028 0.000 0.290 310 A C -1.197 176.444 177.584 0.094 0.000 1.136 310 A CA -0.570 51.566 52.037 0.164 0.000 0.710 310 A CB 0.597 19.751 19.000 0.258 0.000 1.303 310 A HN 0.556 nan 8.150 nan 0.000 0.413 311 F N 1.637 121.533 119.950 -0.091 0.000 2.404 311 F HA 0.606 5.116 4.527 -0.028 0.000 0.354 311 F C -0.704 174.865 175.800 -0.384 0.000 1.122 311 F CA -0.421 57.467 58.000 -0.187 0.000 1.080 311 F CB 1.267 40.202 39.000 -0.108 0.000 1.131 311 F HN 0.291 nan 8.300 nan 0.000 0.471 312 V N 7.045 126.360 119.914 -0.998 0.000 2.448 312 V HA 0.407 4.510 4.120 -0.028 0.000 0.295 312 V C -0.625 174.771 176.094 -1.163 0.000 1.025 312 V CA -0.925 60.713 62.300 -1.102 0.000 0.859 312 V CB 1.501 32.758 31.823 -0.943 0.000 0.988 312 V HN 0.535 nan 8.190 nan 0.000 0.431 313 V N 5.354 124.604 119.914 -1.108 0.000 2.350 313 V HA 0.420 4.523 4.120 -0.028 0.000 0.276 313 V C -0.490 174.984 176.094 -1.032 0.000 1.028 313 V CA -0.380 61.429 62.300 -0.819 0.000 0.860 313 V CB 1.077 32.607 31.823 -0.488 0.000 0.990 313 V HN 0.672 nan 8.190 nan 0.000 0.453 314 F N 3.881 123.105 119.950 -1.210 0.000 2.405 314 F HA 0.313 4.824 4.527 -0.028 0.000 0.358 314 F C 0.773 176.221 175.800 -0.586 0.000 1.151 314 F CA -0.708 56.508 58.000 -1.306 0.000 1.161 314 F CB 0.107 37.629 39.000 -2.464 0.000 1.245 314 F HN 0.481 nan 8.300 nan 0.000 0.545 315 N N 2.371 121.052 118.700 -0.032 0.000 2.415 315 N HA 0.202 4.926 4.740 -0.028 0.000 0.246 315 N C 0.608 176.393 175.510 0.459 0.000 1.078 315 N CA -0.178 52.998 53.050 0.211 0.000 0.942 315 N CB 1.109 39.710 38.487 0.190 0.000 1.140 315 N HN 0.667 nan 8.380 nan 0.000 0.501 316 G N 2.192 111.351 108.800 0.600 0.000 3.702 316 G HA2 0.427 4.371 3.960 -0.028 0.000 0.288 316 G HA3 0.427 4.371 3.960 -0.028 0.000 0.288 316 G C 0.650 175.820 174.900 0.449 0.000 1.193 316 G CA 0.067 45.623 45.100 0.759 0.000 0.952 316 G HN 0.821 nan 8.290 nan 0.000 0.544 317 A N 0.013 123.030 122.820 0.327 0.000 2.363 317 A HA 0.276 4.580 4.320 -0.028 0.000 0.291 317 A C 1.451 179.141 177.584 0.176 0.000 1.210 317 A CA 0.757 52.917 52.037 0.205 0.000 0.892 317 A CB -0.108 18.976 19.000 0.140 0.000 1.121 317 A HN 0.202 nan 8.150 nan 0.000 0.522 318 T N 2.060 116.680 114.554 0.110 0.000 3.500 318 T HA 0.411 4.744 4.350 -0.028 0.000 0.244 318 T C -2.266 172.477 174.700 0.073 0.000 0.962 318 T CA 0.078 62.227 62.100 0.083 0.000 0.932 318 T CB -0.993 67.905 68.868 0.050 0.000 1.096 318 T HN 0.573 nan 8.240 nan 0.000 0.617 319 P HA 0.494 nan 4.420 nan 0.000 0.359 319 P C -1.150 176.320 177.300 0.285 0.000 1.529 319 P CA -0.555 62.733 63.100 0.314 0.000 1.407 319 P CB 2.192 34.133 31.700 0.401 0.000 2.358 320 T N -0.988 113.759 114.554 0.321 0.000 2.901 320 T HA 0.787 5.120 4.350 -0.028 0.000 0.293 320 T C -1.073 173.769 174.700 0.237 0.000 1.084 320 T CA -0.840 61.429 62.100 0.282 0.000 1.008 320 T CB 1.158 70.163 68.868 0.228 0.000 1.170 320 T HN 0.253 nan 8.240 nan 0.000 0.509 321 L N 1.214 122.492 121.223 0.092 0.000 2.333 321 L HA 0.723 5.046 4.340 -0.028 0.000 0.280 321 L C 0.387 177.046 176.870 -0.353 0.000 1.004 321 L CA -0.772 53.876 54.840 -0.320 0.000 0.820 321 L CB 1.609 43.426 42.059 -0.404 0.000 1.247 321 L HN 1.076 nan 8.230 nan 0.000 0.416 322 G N 2.883 111.256 108.800 -0.712 0.000 2.379 322 G HA2 0.638 4.581 3.960 -0.028 0.000 0.327 322 G HA3 0.638 4.581 3.960 -0.028 0.000 0.327 322 G C -1.410 172.939 174.900 -0.919 0.000 1.145 322 G CA -0.237 44.251 45.100 -1.020 0.000 0.905 322 G HN 0.281 nan 8.290 nan 0.000 0.466 323 F N 0.885 120.459 119.950 -0.626 0.000 2.520 323 F HA 0.754 5.263 4.527 -0.030 0.000 0.322 323 F C 0.484 176.075 175.800 -0.348 0.000 1.103 323 F CA -0.617 57.120 58.000 -0.438 0.000 0.926 323 F CB 2.643 41.439 39.000 -0.339 0.000 1.154 323 F HN 0.691 nan 8.300 nan 0.000 0.453 324 A N 1.249 124.020 122.820 -0.082 0.000 2.515 324 A HA 0.777 5.080 4.320 -0.028 0.000 0.296 324 A C -0.801 176.804 177.584 0.036 0.000 1.094 324 A CA -0.750 51.234 52.037 -0.087 0.000 0.718 324 A CB 1.197 20.026 19.000 -0.286 0.000 1.307 324 A HN 0.574 nan 8.150 nan 0.000 0.408 325 S N 0.399 116.116 115.700 0.028 0.000 2.592 325 S HA 0.493 4.946 4.470 -0.028 0.000 0.271 325 S C 0.144 174.796 174.600 0.086 0.000 1.326 325 S CA -0.203 58.021 58.200 0.040 0.000 1.024 325 S CB 0.451 63.649 63.200 -0.004 0.000 0.921 325 S HN 0.723 nan 8.310 nan 0.000 0.527 326 K N 0.000 120.446 120.400 0.077 0.000 2.780 326 K HA 0.000 4.303 4.320 -0.028 0.000 0.191 326 K CA 0.000 56.329 56.287 0.070 0.000 0.838 326 K CB 0.000 32.569 32.500 0.116 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543