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 4er4_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 0.000 174.656 174.600 0.093 0.000 1.055 -2 S CA 0.000 58.226 58.200 0.043 0.000 1.107 -2 S CB 0.000 63.216 63.200 0.027 0.000 0.593 -1 T N -1.377 113.244 114.554 0.113 0.000 2.711 -1 T HA 0.885 5.219 4.350 -0.027 0.000 0.302 -1 T C -0.528 174.327 174.700 0.257 0.000 1.373 -1 T CA -0.465 61.768 62.100 0.222 0.000 1.000 -1 T CB 1.457 70.376 68.868 0.085 0.000 1.483 -1 T HN 1.580 nan 8.240 nan 0.000 0.499 0 G N 0.080 109.142 108.800 0.437 0.000 2.524 0 G HA2 0.503 4.446 3.960 -0.027 0.000 0.306 0 G HA3 0.503 4.446 3.960 -0.027 0.000 0.306 0 G C -1.307 173.939 174.900 0.577 0.000 1.420 0 G CA -0.707 44.642 45.100 0.414 0.000 1.086 0 G HN 0.757 nan 8.290 nan 0.000 0.591 1 S N 0.114 116.085 115.700 0.452 0.000 2.437 1 S HA 0.825 5.278 4.470 -0.027 0.000 0.305 1 S C 0.233 175.005 174.600 0.286 0.000 1.109 1 S CA -0.188 58.245 58.200 0.389 0.000 1.099 1 S CB 1.648 65.061 63.200 0.354 0.000 1.004 1 S HN 1.482 nan 8.310 nan 0.000 0.475 2 A N 2.643 125.632 122.820 0.281 0.000 2.343 2 A HA 0.662 4.966 4.320 -0.027 0.000 0.316 2 A C 0.109 177.761 177.584 0.113 0.000 1.104 2 A CA -0.762 51.377 52.037 0.169 0.000 0.768 2 A CB 0.546 19.633 19.000 0.145 0.000 1.213 2 A HN 0.581 nan 8.150 nan 0.000 0.456 3 T N 2.634 117.228 114.554 0.067 0.000 2.751 3 T HA 0.171 4.505 4.350 -0.027 0.000 0.279 3 T C 0.529 175.240 174.700 0.018 0.000 0.941 3 T CA 1.087 63.212 62.100 0.041 0.000 1.192 3 T CB -0.320 68.570 68.868 0.036 0.000 0.883 3 T HN 0.645 nan 8.240 nan 0.000 0.534 4 T N 3.687 118.261 114.554 0.033 0.000 2.806 4 T HA 0.383 4.717 4.350 -0.027 0.000 0.290 4 T C 0.015 174.786 174.700 0.118 0.000 0.966 4 T CA -0.226 61.911 62.100 0.062 0.000 1.060 4 T CB 0.563 69.504 68.868 0.122 0.000 0.927 4 T HN 0.510 nan 8.240 nan 0.000 0.485 5 T N 7.408 122.028 114.554 0.110 0.000 2.841 5 T HA 0.543 4.876 4.350 -0.027 0.000 0.285 5 T C -2.603 172.113 174.700 0.026 0.000 0.991 5 T CA -1.225 60.920 62.100 0.075 0.000 0.966 5 T CB 1.628 70.510 68.868 0.023 0.000 0.962 5 T HN 0.405 nan 8.240 nan 0.000 0.438 6 P HA 0.246 nan 4.420 nan 0.000 0.272 6 P C 0.904 178.085 177.300 -0.197 0.000 1.223 6 P CA -0.394 62.483 63.100 -0.372 0.000 0.784 6 P CB 0.448 31.800 31.700 -0.580 0.000 0.923 7 I N -2.665 117.792 120.570 -0.188 0.000 3.684 7 I HA 0.299 4.453 4.170 -0.027 0.000 0.304 7 I C -0.020 176.040 176.117 -0.094 0.000 1.278 7 I CA 0.821 62.060 61.300 -0.103 0.000 1.272 7 I CB -0.052 37.908 38.000 -0.066 0.000 1.029 7 I HN 0.011 nan 8.210 nan 0.000 0.458 8 D N 0.141 120.465 120.400 -0.126 0.000 2.643 8 D HA 0.225 4.848 4.640 -0.027 0.000 0.283 8 D C 0.442 176.659 176.300 -0.139 0.000 1.242 8 D CA 0.249 54.187 54.000 -0.103 0.000 0.863 8 D CB 2.221 42.982 40.800 -0.065 0.000 1.382 8 D HN -0.011 nan 8.370 nan 0.000 0.444 9 S N -0.321 115.296 115.700 -0.138 0.000 2.524 9 S HA -0.006 4.447 4.470 -0.027 0.000 0.216 9 S C 1.277 175.749 174.600 -0.213 0.000 0.987 9 S CA 0.041 58.106 58.200 -0.225 0.000 0.909 9 S CB -0.023 63.045 63.200 -0.220 0.000 0.781 9 S HN 0.390 nan 8.310 nan 0.000 0.521 10 L N -0.305 120.861 121.223 -0.095 0.000 2.928 10 L HA 0.508 4.832 4.340 -0.027 0.000 0.246 10 L C -0.540 176.319 176.870 -0.018 0.000 1.239 10 L CA -0.097 54.693 54.840 -0.083 0.000 1.035 10 L CB -1.796 40.182 42.059 -0.136 0.000 1.360 10 L HN -0.063 nan 8.230 nan 0.000 0.529 11 D N 2.316 122.686 120.400 -0.050 0.000 2.708 11 D HA -0.226 4.398 4.640 -0.027 0.000 0.236 11 D C 0.798 177.089 176.300 -0.015 0.000 1.146 11 D CA 1.499 55.408 54.000 -0.152 0.000 0.662 11 D CB -0.599 40.194 40.800 -0.011 0.000 1.059 11 D HN 0.776 nan 8.370 nan 0.000 0.428 12 D N -1.275 119.169 120.400 0.073 0.000 2.349 12 D HA 0.297 4.920 4.640 -0.027 0.000 0.215 12 D C 0.544 176.930 176.300 0.144 0.000 1.016 12 D CA 0.552 54.683 54.000 0.218 0.000 0.870 12 D CB 0.391 41.352 40.800 0.267 0.000 0.917 12 D HN 0.409 nan 8.370 nan 0.000 0.524 13 A N -0.823 122.001 122.820 0.008 0.000 2.612 13 A HA 0.622 4.925 4.320 -0.027 0.000 0.293 13 A C -1.985 175.523 177.584 -0.127 0.000 1.075 13 A CA -0.985 51.098 52.037 0.077 0.000 0.680 13 A CB 0.924 19.975 19.000 0.086 0.000 1.279 13 A HN 0.120 nan 8.150 nan 0.000 0.411 14 Y N 0.417 120.764 120.300 0.078 0.000 2.391 14 Y HA 0.618 5.151 4.550 -0.029 0.000 0.341 14 Y C 0.121 176.034 175.900 0.021 0.000 0.965 14 Y CA -0.627 57.506 58.100 0.055 0.000 1.067 14 Y CB 1.955 40.467 38.460 0.087 0.000 1.199 14 Y HN 0.700 nan 8.280 nan 0.000 0.450 15 I N 0.110 120.742 120.570 0.103 0.000 2.441 15 I HA 0.776 4.929 4.170 -0.027 0.000 0.295 15 I C -0.712 175.362 176.117 -0.071 0.000 0.994 15 I CA -0.729 60.573 61.300 0.002 0.000 1.144 15 I CB 2.028 40.019 38.000 -0.015 0.000 1.314 15 I HN 0.428 nan 8.210 nan 0.000 0.445 16 T N 4.927 119.344 114.554 -0.227 0.000 2.812 16 T HA 0.478 4.811 4.350 -0.027 0.000 0.282 16 T C -2.677 171.886 174.700 -0.227 0.000 0.990 16 T CA -1.420 60.474 62.100 -0.344 0.000 0.960 16 T CB 1.551 69.854 68.868 -0.941 0.000 0.948 16 T HN 0.434 nan 8.240 nan 0.000 0.438 17 P HA 0.436 nan 4.420 nan 0.000 0.275 17 P C -0.988 176.271 177.300 -0.069 0.000 1.227 17 P CA -0.425 62.631 63.100 -0.075 0.000 0.781 17 P CB 0.711 32.386 31.700 -0.042 0.000 0.906 18 V N 3.707 123.586 119.914 -0.059 0.000 2.760 18 V HA 0.248 4.352 4.120 -0.027 0.000 0.309 18 V C -0.350 175.704 176.094 -0.068 0.000 1.077 18 V CA -0.609 61.648 62.300 -0.072 0.000 0.910 18 V CB 2.168 33.931 31.823 -0.099 0.000 1.008 18 V HN 0.378 nan 8.190 nan 0.000 0.424 19 Q N 3.824 123.590 119.800 -0.056 0.000 2.331 19 Q HA 0.678 5.002 4.340 -0.027 0.000 0.257 19 Q C -1.027 174.939 176.000 -0.057 0.000 0.957 19 Q CA 0.246 56.028 55.803 -0.036 0.000 0.923 19 Q CB 1.500 30.234 28.738 -0.008 0.000 1.212 19 Q HN 0.621 nan 8.270 nan 0.000 0.443 20 I N 2.159 122.688 120.570 -0.068 0.000 2.436 20 I HA 0.791 4.944 4.170 -0.027 0.000 0.289 20 I C 0.478 176.595 176.117 -0.000 0.000 1.010 20 I CA -0.405 60.829 61.300 -0.110 0.000 1.098 20 I CB 1.830 39.630 38.000 -0.333 0.000 1.266 20 I HN 0.678 nan 8.210 nan 0.000 0.434 21 G N 3.975 112.791 108.800 0.027 0.000 2.566 21 G HA2 -0.031 3.912 3.960 -0.027 0.000 0.599 21 G HA3 -0.031 3.912 3.960 -0.027 0.000 0.599 21 G C -0.792 174.142 174.900 0.056 0.000 1.292 21 G CA -0.857 44.294 45.100 0.086 0.000 0.922 21 G HN 0.581 nan 8.290 nan 0.000 0.514 22 T N 2.807 117.397 114.554 0.059 0.000 2.928 22 T HA 0.713 5.047 4.350 -0.027 0.000 0.296 22 T C -2.566 172.157 174.700 0.038 0.000 1.000 22 T CA -0.553 61.572 62.100 0.041 0.000 0.989 22 T CB 2.779 71.667 68.868 0.033 0.000 1.005 22 T HN 0.598 nan 8.240 nan 0.000 0.442 23 P HA 0.450 nan 4.420 nan 0.000 0.289 23 P C -0.617 176.706 177.300 0.039 0.000 1.299 23 P CA -0.697 62.421 63.100 0.031 0.000 0.766 23 P CB 0.292 32.006 31.700 0.023 0.000 1.226 24 A N 0.392 123.231 122.820 0.033 0.000 2.520 24 A HA 0.117 4.421 4.320 -0.027 0.000 0.245 24 A C 0.029 177.637 177.584 0.041 0.000 1.072 24 A CA 0.258 52.315 52.037 0.034 0.000 0.761 24 A CB -0.771 18.243 19.000 0.023 0.000 1.004 24 A HN 0.449 nan 8.150 nan 0.000 0.499 25 Q N 1.441 121.274 119.800 0.054 0.000 2.330 25 Q HA 0.439 4.763 4.340 -0.027 0.000 0.269 25 Q C -1.116 174.904 176.000 0.032 0.000 1.022 25 Q CA -0.401 55.442 55.803 0.066 0.000 0.796 25 Q CB 2.058 30.882 28.738 0.143 0.000 1.271 25 Q HN 0.655 nan 8.270 nan 0.000 0.450 26 T N 3.524 118.091 114.554 0.021 0.000 2.821 26 T HA 0.456 4.790 4.350 -0.027 0.000 0.307 26 T C -0.647 174.052 174.700 -0.001 0.000 1.034 26 T CA -0.451 61.648 62.100 -0.001 0.000 0.953 26 T CB 0.244 69.113 68.868 0.000 0.000 0.968 26 T HN 0.211 nan 8.240 nan 0.000 0.462 27 L N 3.729 124.942 121.223 -0.017 0.000 2.334 27 L HA 0.463 4.786 4.340 -0.027 0.000 0.273 27 L C 0.278 177.128 176.870 -0.033 0.000 1.013 27 L CA -0.522 54.311 54.840 -0.012 0.000 0.816 27 L CB 1.483 43.538 42.059 -0.007 0.000 1.278 27 L HN 0.541 nan 8.230 nan 0.000 0.431 28 N N 3.015 121.697 118.700 -0.030 0.000 2.434 28 N HA 0.627 5.350 4.740 -0.027 0.000 0.272 28 N C -1.333 174.149 175.510 -0.047 0.000 1.040 28 N CA -0.481 52.543 53.050 -0.044 0.000 0.956 28 N CB 0.975 39.440 38.487 -0.037 0.000 1.108 28 N HN 0.322 nan 8.380 nan 0.000 0.481 29 L N 1.017 122.210 121.223 -0.050 0.000 2.386 29 L HA 0.363 4.686 4.340 -0.027 0.000 0.271 29 L C -0.457 176.421 176.870 0.015 0.000 0.993 29 L CA -0.991 53.824 54.840 -0.041 0.000 0.819 29 L CB 1.872 43.914 42.059 -0.028 0.000 1.294 29 L HN 0.449 nan 8.230 nan 0.000 0.414 30 D N 2.733 123.132 120.400 -0.002 0.000 2.342 30 D HA 0.117 4.741 4.640 -0.027 0.000 0.260 30 D C -0.520 175.860 176.300 0.133 0.000 1.278 30 D CA 0.199 54.233 54.000 0.058 0.000 0.910 30 D CB 0.200 41.004 40.800 0.007 0.000 1.079 30 D HN 0.187 nan 8.370 nan 0.000 0.496 31 F N 2.750 122.596 119.950 -0.173 0.000 2.462 31 F HA 0.039 4.550 4.527 -0.027 0.000 0.360 31 F C 1.071 176.774 175.800 -0.163 0.000 1.134 31 F CA -0.604 57.221 58.000 -0.293 0.000 1.148 31 F CB 0.642 39.271 39.000 -0.619 0.000 1.147 31 F HN 0.167 nan 8.300 nan 0.000 0.550 32 D N 3.068 123.441 120.400 -0.045 0.000 2.441 32 D HA 0.071 4.694 4.640 -0.027 0.000 0.231 32 D C 0.926 177.244 176.300 0.029 0.000 1.073 32 D CA -0.352 53.674 54.000 0.043 0.000 0.850 32 D CB 1.313 42.158 40.800 0.074 0.000 1.062 32 D HN 0.526 nan 8.370 nan 0.000 0.524 33 T N -0.016 114.571 114.554 0.056 0.000 3.148 33 T HA 0.170 4.504 4.350 -0.027 0.000 0.253 33 T C 1.282 176.186 174.700 0.339 0.000 1.134 33 T CA 0.138 62.301 62.100 0.106 0.000 1.051 33 T CB 0.190 69.004 68.868 -0.090 0.000 0.959 33 T HN 0.297 nan 8.240 nan 0.000 0.525 34 G N 0.593 109.580 108.800 0.312 0.000 3.519 34 G HA2 0.468 4.412 3.960 -0.027 0.000 0.269 34 G HA3 0.468 4.412 3.960 -0.027 0.000 0.269 34 G C 0.174 175.366 174.900 0.487 0.000 1.028 34 G CA 0.121 45.469 45.100 0.413 0.000 0.809 34 G HN 0.742 nan 8.290 nan 0.000 0.521 35 S N -1.655 114.267 115.700 0.370 0.000 2.720 35 S HA 0.711 5.165 4.470 -0.027 0.000 0.287 35 S C -0.127 174.591 174.600 0.196 0.000 1.168 35 S CA -0.271 58.127 58.200 0.330 0.000 0.832 35 S CB 1.862 65.314 63.200 0.419 0.000 1.166 35 S HN -0.052 nan 8.310 nan 0.000 0.493 36 S N 0.054 115.843 115.700 0.149 0.000 3.009 36 S HA 0.389 4.843 4.470 -0.027 0.000 0.254 36 S C -1.486 173.137 174.600 0.039 0.000 1.004 36 S CA -0.375 57.873 58.200 0.080 0.000 1.119 36 S CB -0.044 63.204 63.200 0.080 0.000 1.075 36 S HN 0.701 nan 8.310 nan 0.000 0.618 37 D N 1.520 121.946 120.400 0.045 0.000 2.375 37 D HA 0.376 5.000 4.640 -0.027 0.000 0.247 37 D C -0.936 175.316 176.300 -0.080 0.000 1.061 37 D CA -0.284 53.715 54.000 -0.001 0.000 0.834 37 D CB 1.425 42.279 40.800 0.092 0.000 1.247 37 D HN 0.101 nan 8.370 nan 0.000 0.489 38 L N 5.309 126.438 121.223 -0.157 0.000 2.314 38 L HA 0.418 4.741 4.340 -0.027 0.000 0.275 38 L C -0.911 175.816 176.870 -0.238 0.000 1.068 38 L CA -0.574 54.132 54.840 -0.224 0.000 0.894 38 L CB -0.048 41.884 42.059 -0.212 0.000 1.275 38 L HN 0.468 nan 8.230 nan 0.000 0.432 39 W N 5.899 126.945 121.300 -0.423 0.000 2.719 39 W HA 0.768 5.412 4.660 -0.027 0.000 0.352 39 W C -1.500 174.860 176.519 -0.265 0.000 1.085 39 W CA -0.840 56.187 57.345 -0.530 0.000 1.187 39 W CB 1.000 29.838 29.460 -1.038 0.000 1.417 39 W HN 0.199 nan 8.180 nan 0.000 0.557 40 V N -1.188 118.901 119.914 0.292 0.000 3.182 40 V HA 0.586 4.690 4.120 -0.027 0.000 0.308 40 V C -1.478 174.855 176.094 0.399 0.000 1.240 40 V CA -1.420 61.004 62.300 0.206 0.000 1.063 40 V CB 2.099 33.993 31.823 0.117 0.000 1.076 40 V HN 0.525 nan 8.190 nan 0.000 0.446 41 F N 2.323 122.444 119.950 0.285 0.000 2.424 41 F HA 0.709 5.219 4.527 -0.028 0.000 0.356 41 F C 0.977 176.919 175.800 0.237 0.000 1.110 41 F CA 0.805 58.975 58.000 0.283 0.000 1.161 41 F CB 1.577 40.699 39.000 0.204 0.000 1.115 41 F HN 0.924 nan 8.300 nan 0.000 0.507 42 S N 0.832 116.738 115.700 0.342 0.000 2.837 42 S HA 0.334 4.787 4.470 -0.027 0.000 0.314 42 S C 0.992 175.682 174.600 0.151 0.000 1.098 42 S CA 0.065 58.405 58.200 0.233 0.000 0.903 42 S CB 1.077 64.393 63.200 0.195 0.000 1.310 42 S HN 0.521 nan 8.310 nan 0.000 0.581 43 S N -0.158 115.567 115.700 0.041 0.000 2.461 43 S HA 0.003 4.456 4.470 -0.027 0.000 0.228 43 S C 0.988 175.613 174.600 0.042 0.000 1.005 43 S CA 0.876 59.087 58.200 0.018 0.000 0.942 43 S CB -0.806 62.359 63.200 -0.059 0.000 0.776 43 S HN 0.741 nan 8.310 nan 0.000 0.514 44 E N 1.237 121.474 120.200 0.061 0.000 2.489 44 E HA 0.087 4.421 4.350 -0.027 0.000 0.193 44 E C -0.189 176.451 176.600 0.067 0.000 1.057 44 E CA 0.094 56.538 56.400 0.072 0.000 0.866 44 E CB 0.058 29.823 29.700 0.109 0.000 0.916 44 E HN 0.443 nan 8.360 nan 0.000 0.500 45 T N 1.821 116.429 114.554 0.090 0.000 2.884 45 T HA 0.080 4.414 4.350 -0.027 0.000 0.298 45 T C 0.338 175.092 174.700 0.091 0.000 0.998 45 T CA -0.215 61.936 62.100 0.086 0.000 1.124 45 T CB 1.248 70.210 68.868 0.157 0.000 0.931 45 T HN -0.080 nan 8.240 nan 0.000 0.531 46 T N 2.858 117.450 114.554 0.064 0.000 2.934 46 T HA 0.197 4.531 4.350 -0.027 0.000 0.306 46 T C 1.550 176.304 174.700 0.091 0.000 1.042 46 T CA -0.134 62.002 62.100 0.060 0.000 1.145 46 T CB 0.553 69.443 68.868 0.038 0.000 0.982 46 T HN 0.718 nan 8.240 nan 0.000 0.544 47 A N 2.711 125.573 122.820 0.070 0.000 2.168 47 A HA 0.009 4.312 4.320 -0.027 0.000 0.215 47 A C 2.312 179.937 177.584 0.069 0.000 1.152 47 A CA 1.153 53.232 52.037 0.071 0.000 0.716 47 A CB -0.400 18.629 19.000 0.049 0.000 0.794 47 A HN 0.794 nan 8.150 nan 0.000 0.465 48 S N -1.136 114.604 115.700 0.067 0.000 2.575 48 S HA 0.105 4.559 4.470 -0.027 0.000 0.215 48 S C 0.998 175.650 174.600 0.087 0.000 0.966 48 S CA 0.520 58.757 58.200 0.062 0.000 0.911 48 S CB -0.081 63.147 63.200 0.047 0.000 0.780 48 S HN 0.584 nan 8.310 nan 0.000 0.514 49 E N 0.420 120.694 120.200 0.122 0.000 2.526 49 E HA 0.242 4.575 4.350 -0.027 0.000 0.208 49 E C -0.815 175.958 176.600 0.289 0.000 0.997 49 E CA 0.028 56.541 56.400 0.187 0.000 0.961 49 E CB 1.412 31.217 29.700 0.176 0.000 1.030 49 E HN 0.313 nan 8.360 nan 0.000 0.483 50 V N 2.267 122.306 119.914 0.208 0.000 2.409 50 V HA 0.037 4.140 4.120 -0.027 0.000 0.291 50 V C 0.424 176.543 176.094 0.042 0.000 1.020 50 V CA -0.290 62.096 62.300 0.144 0.000 0.848 50 V CB 1.566 33.487 31.823 0.163 0.000 0.990 50 V HN 0.155 nan 8.190 nan 0.000 0.430 51 D N 4.579 124.967 120.400 -0.020 0.000 2.278 51 D HA 0.129 4.753 4.640 -0.027 0.000 0.228 51 D C 1.450 177.727 176.300 -0.038 0.000 1.020 51 D CA 1.187 55.176 54.000 -0.017 0.000 0.922 51 D CB 0.244 41.033 40.800 -0.018 0.000 1.051 51 D HN 0.629 nan 8.370 nan 0.000 0.452 52 G N -0.697 108.056 108.800 -0.078 0.000 4.165 52 G HA2 0.178 4.121 3.960 -0.027 0.000 0.287 52 G HA3 0.178 4.121 3.960 -0.027 0.000 0.287 52 G C -0.364 174.474 174.900 -0.102 0.000 1.019 52 G CA -0.403 44.656 45.100 -0.068 0.000 0.806 52 G HN 0.145 nan 8.290 nan 0.000 0.447 53 Q N 0.974 120.664 119.800 -0.182 0.000 2.354 53 Q HA 0.480 4.803 4.340 -0.027 0.000 0.244 53 Q C 0.074 176.009 176.000 -0.110 0.000 0.969 53 Q CA 0.345 56.004 55.803 -0.239 0.000 0.885 53 Q CB 0.979 29.349 28.738 -0.614 0.000 1.241 53 Q HN 0.153 nan 8.270 nan 0.000 0.461 54 T N 1.549 116.067 114.554 -0.060 0.000 2.817 54 T HA 0.462 4.796 4.350 -0.027 0.000 0.293 54 T C -0.371 174.377 174.700 0.080 0.000 0.964 54 T CA -0.502 61.604 62.100 0.010 0.000 1.085 54 T CB 0.487 69.361 68.868 0.010 0.000 0.921 54 T HN 0.257 nan 8.240 nan 0.000 0.502 55 I N 2.388 123.021 120.570 0.106 0.000 2.460 55 I HA 0.326 4.480 4.170 -0.027 0.000 0.298 55 I C -0.615 175.614 176.117 0.188 0.000 0.989 55 I CA -1.496 59.908 61.300 0.173 0.000 1.173 55 I CB 1.372 39.448 38.000 0.125 0.000 1.338 55 I HN 0.696 nan 8.210 nan 0.000 0.456 56 Y N 5.645 125.986 120.300 0.068 0.000 2.454 56 Y HA 0.415 4.948 4.550 -0.027 0.000 0.345 56 Y C -0.355 175.534 175.900 -0.018 0.000 0.970 56 Y CA -0.523 57.587 58.100 0.016 0.000 1.204 56 Y CB 0.548 39.015 38.460 0.011 0.000 1.122 56 Y HN 0.566 nan 8.280 nan 0.000 0.514 57 T N 9.307 123.671 114.554 -0.318 0.000 2.875 57 T HA 0.166 4.500 4.350 -0.027 0.000 0.307 57 T C -2.044 172.286 174.700 -0.617 0.000 1.013 57 T CA -1.362 60.499 62.100 -0.397 0.000 0.970 57 T CB 0.711 69.478 68.868 -0.168 0.000 0.986 57 T HN 0.551 nan 8.240 nan 0.000 0.536 58 P HA 0.015 nan 4.420 nan 0.000 0.245 58 P C 1.245 178.313 177.300 -0.385 0.000 1.212 58 P CA 0.298 62.875 63.100 -0.870 0.000 0.774 58 P CB 0.067 31.022 31.700 -1.242 0.000 0.999 59 S N -0.402 115.143 115.700 -0.258 0.000 2.575 59 S HA 0.070 4.524 4.470 -0.027 0.000 0.215 59 S C 1.099 175.651 174.600 -0.080 0.000 0.966 59 S CA -0.185 57.948 58.200 -0.112 0.000 0.911 59 S CB -0.663 62.497 63.200 -0.067 0.000 0.780 59 S HN 0.276 nan 8.310 nan 0.000 0.514 60 K N 0.507 120.845 120.400 -0.104 0.000 2.564 60 K HA 0.355 4.658 4.320 -0.027 0.000 0.205 60 K C -0.061 176.521 176.600 -0.030 0.000 1.053 60 K CA -0.307 55.949 56.287 -0.052 0.000 1.072 60 K CB 0.681 33.156 32.500 -0.041 0.000 0.822 60 K HN 0.120 nan 8.250 nan 0.000 0.497 61 S N 1.853 117.534 115.700 -0.032 0.000 2.462 61 S HA 0.126 4.580 4.470 -0.027 0.000 0.294 61 S C 0.495 175.113 174.600 0.030 0.000 1.144 61 S CA -0.554 57.663 58.200 0.027 0.000 1.088 61 S CB 1.060 64.316 63.200 0.093 0.000 1.009 61 S HN 0.370 nan 8.310 nan 0.000 0.484 62 T N 2.377 116.952 114.554 0.035 0.000 3.467 62 T HA 0.562 4.896 4.350 -0.027 0.000 0.232 62 T C 0.424 175.150 174.700 0.043 0.000 0.876 62 T CA 0.112 62.232 62.100 0.033 0.000 0.939 62 T CB -1.232 67.651 68.868 0.025 0.000 1.165 62 T HN 1.637 nan 8.240 nan 0.000 0.615 63 A N 0.287 123.165 122.820 0.096 0.000 2.109 63 A HA 0.121 4.424 4.320 -0.027 0.000 0.556 63 A C -0.202 177.487 177.584 0.175 0.000 0.434 63 A CA -0.228 51.893 52.037 0.141 0.000 0.334 63 A CB -1.300 17.758 19.000 0.097 0.000 3.228 63 A HN 0.673 nan 8.150 nan 0.000 0.445 64 K N 2.485 123.026 120.400 0.236 0.000 2.443 64 K HA 0.673 4.977 4.320 -0.027 0.000 0.252 64 K C -0.180 176.543 176.600 0.205 0.000 0.933 64 K CA -0.885 55.522 56.287 0.201 0.000 0.792 64 K CB 1.330 33.893 32.500 0.106 0.000 1.185 64 K HN 0.947 nan 8.250 nan 0.000 0.425 65 L N 3.850 125.100 121.223 0.046 0.000 2.578 65 L HA -0.014 4.310 4.340 -0.027 0.000 0.279 65 L C -0.251 176.521 176.870 -0.164 0.000 1.227 65 L CA -0.088 54.578 54.840 -0.290 0.000 0.900 65 L CB 0.231 42.129 42.059 -0.270 0.000 1.144 65 L HN 0.485 nan 8.230 nan 0.000 0.496 66 L N 5.443 126.553 121.223 -0.188 0.000 2.270 66 L HA 0.221 4.545 4.340 -0.027 0.000 0.286 66 L C 0.254 177.068 176.870 -0.093 0.000 1.059 66 L CA 0.074 54.862 54.840 -0.088 0.000 0.839 66 L CB 0.737 42.772 42.059 -0.040 0.000 1.221 66 L HN 0.635 nan 8.230 nan 0.000 0.431 67 S N 2.270 117.926 115.700 -0.073 0.000 2.565 67 S HA 0.611 5.064 4.470 -0.027 0.000 0.274 67 S C 1.201 175.774 174.600 -0.045 0.000 1.309 67 S CA -0.030 58.129 58.200 -0.069 0.000 1.043 67 S CB 1.289 64.457 63.200 -0.053 0.000 0.939 67 S HN 1.320 nan 8.310 nan 0.000 0.504 68 G N 1.396 110.170 108.800 -0.043 0.000 2.284 68 G HA2 -0.169 3.774 3.960 -0.027 0.000 0.261 68 G HA3 -0.169 3.774 3.960 -0.027 0.000 0.261 68 G C 0.387 175.274 174.900 -0.022 0.000 0.997 68 G CA 0.080 45.162 45.100 -0.030 0.000 0.621 68 G HN 1.734 nan 8.290 nan 0.000 0.534 69 A N -0.044 122.764 122.820 -0.021 0.000 2.488 69 A HA 0.657 4.960 4.320 -0.027 0.000 0.249 69 A C 0.435 178.037 177.584 0.031 0.000 1.083 69 A CA 1.497 53.536 52.037 0.003 0.000 0.768 69 A CB 0.590 19.591 19.000 0.001 0.000 1.017 69 A HN 0.986 nan 8.150 nan 0.000 0.496 70 T N 4.039 118.631 114.554 0.065 0.000 3.041 70 T HA 0.573 4.906 4.350 -0.027 0.000 0.321 70 T C -1.102 173.688 174.700 0.150 0.000 1.184 70 T CA -0.402 61.738 62.100 0.068 0.000 1.050 70 T CB 0.526 69.395 68.868 0.002 0.000 1.159 70 T HN 0.829 nan 8.240 nan 0.000 0.469 71 W N 1.964 123.233 121.300 -0.052 0.000 2.799 71 W HA 0.854 5.498 4.660 -0.027 0.000 0.349 71 W C -1.037 175.424 176.519 -0.096 0.000 1.100 71 W CA -1.433 55.874 57.345 -0.063 0.000 1.174 71 W CB 1.054 30.481 29.460 -0.056 0.000 1.427 71 W HN 0.664 nan 8.180 nan 0.000 0.547 72 S N 2.612 118.369 115.700 0.095 0.000 2.481 72 S HA 0.425 4.879 4.470 -0.027 0.000 0.262 72 S C -1.700 172.910 174.600 0.017 0.000 1.061 72 S CA -0.493 57.641 58.200 -0.109 0.000 1.039 72 S CB 0.172 63.294 63.200 -0.130 0.000 1.170 72 S HN 0.526 nan 8.310 nan 0.000 0.437 73 I N 2.867 123.454 120.570 0.029 0.000 2.846 73 I HA 0.771 4.924 4.170 -0.027 0.000 0.307 73 I C -0.546 175.507 176.117 -0.107 0.000 1.053 73 I CA -0.389 60.893 61.300 -0.030 0.000 1.050 73 I CB 2.257 40.269 38.000 0.020 0.000 1.239 73 I HN 0.578 nan 8.210 nan 0.000 0.439 74 S N 3.327 118.891 115.700 -0.228 0.000 2.575 74 S HA 0.587 5.041 4.470 -0.027 0.000 0.278 74 S C -1.375 173.082 174.600 -0.238 0.000 1.139 74 S CA -0.330 57.799 58.200 -0.118 0.000 0.954 74 S CB 0.889 64.071 63.200 -0.029 0.000 1.054 74 S HN 0.418 nan 8.310 nan 0.000 0.483 75 Y N 0.941 121.357 120.300 0.193 0.000 2.596 75 Y HA 0.460 4.994 4.550 -0.027 0.000 0.326 75 Y C 1.771 177.737 175.900 0.111 0.000 1.167 75 Y CA -0.381 57.830 58.100 0.186 0.000 1.246 75 Y CB 0.715 39.320 38.460 0.242 0.000 1.347 75 Y HN 0.758 nan 8.280 nan 0.000 0.515 76 G N -0.287 108.679 108.800 0.277 0.000 2.564 76 G HA2 -0.220 3.724 3.960 -0.027 0.000 0.216 76 G HA3 -0.220 3.724 3.960 -0.027 0.000 0.216 76 G C 0.494 175.436 174.900 0.070 0.000 1.124 76 G CA 1.231 46.405 45.100 0.122 0.000 0.764 76 G HN 0.762 nan 8.290 nan 0.000 0.550 77 D N -2.875 117.586 120.400 0.103 0.000 2.433 77 D HA 0.315 4.938 4.640 -0.027 0.000 0.211 77 D C 1.520 177.843 176.300 0.039 0.000 1.114 77 D CA 0.737 54.763 54.000 0.042 0.000 0.837 77 D CB 0.025 40.838 40.800 0.022 0.000 0.984 77 D HN 0.340 nan 8.370 nan 0.000 0.505 78 G N -0.403 108.439 108.800 0.070 0.000 2.699 78 G HA2 -0.199 3.744 3.960 -0.027 0.000 0.198 78 G HA3 -0.199 3.744 3.960 -0.027 0.000 0.198 78 G C 0.397 175.358 174.900 0.100 0.000 1.033 78 G CA 0.011 45.146 45.100 0.059 0.000 0.728 78 G HN 0.387 nan 8.290 nan 0.000 0.484 79 S N 0.117 115.914 115.700 0.161 0.000 2.584 79 S HA 0.651 5.105 4.470 -0.027 0.000 0.270 79 S C 0.206 175.087 174.600 0.469 0.000 1.346 79 S CA 1.231 59.560 58.200 0.214 0.000 1.018 79 S CB 1.082 64.372 63.200 0.150 0.000 0.899 79 S HN 1.600 nan 8.310 nan 0.000 0.542 80 S N 0.121 115.816 115.700 -0.009 0.000 2.816 80 S HA 0.440 4.894 4.470 -0.027 0.000 0.282 80 S C -1.641 172.350 174.600 -1.015 0.000 0.867 80 S CA -0.071 57.797 58.200 -0.553 0.000 0.886 80 S CB 0.070 62.622 63.200 -1.081 0.000 1.115 80 S HN 1.539 nan 8.310 nan 0.000 0.485 81 S N 1.664 116.443 115.700 -1.534 0.000 2.622 81 S HA 0.867 5.320 4.470 -0.027 0.000 0.275 81 S C -0.131 173.594 174.600 -1.458 0.000 1.112 81 S CA 0.452 57.469 58.200 -1.970 0.000 0.837 81 S CB 0.655 63.258 63.200 -0.996 0.000 1.082 81 S HN 2.314 nan 8.310 nan 0.000 0.456 82 G N 1.609 109.545 108.800 -1.440 0.000 2.512 82 G HA2 0.475 4.418 3.960 -0.027 0.000 0.181 82 G HA3 0.475 4.418 3.960 -0.027 0.000 0.181 82 G C -1.623 173.138 174.900 -0.231 0.000 1.173 82 G CA 0.228 44.990 45.100 -0.563 0.000 0.988 82 G HN 1.163 nan 8.290 nan 0.000 0.485 83 D N -1.610 118.857 120.400 0.112 0.000 2.595 83 D HA 0.687 5.310 4.640 -0.027 0.000 0.268 83 D C -0.408 176.130 176.300 0.396 0.000 1.181 83 D CA -0.794 53.339 54.000 0.221 0.000 1.085 83 D CB 1.814 42.642 40.800 0.047 0.000 1.186 83 D HN 0.563 nan 8.370 nan 0.000 0.621 84 V N -0.617 119.401 119.914 0.174 0.000 2.808 84 V HA 0.395 4.499 4.120 -0.027 0.000 0.308 84 V C -1.427 174.702 176.094 0.059 0.000 1.099 84 V CA -0.840 61.568 62.300 0.180 0.000 0.920 84 V CB 1.270 33.154 31.823 0.102 0.000 1.014 84 V HN 0.574 nan 8.190 nan 0.000 0.425 85 Y N 0.487 120.850 120.300 0.106 0.000 2.598 85 Y HA 0.675 5.208 4.550 -0.027 0.000 0.340 85 Y C 0.572 176.514 175.900 0.069 0.000 1.038 85 Y CA -0.727 57.437 58.100 0.107 0.000 1.100 85 Y CB 2.529 41.098 38.460 0.181 0.000 1.281 85 Y HN 0.517 nan 8.280 nan 0.000 0.488 86 T N 1.686 116.389 114.554 0.248 0.000 2.823 86 T HA 0.410 4.744 4.350 -0.027 0.000 0.279 86 T C -1.336 173.451 174.700 0.144 0.000 0.998 86 T CA -0.382 61.803 62.100 0.140 0.000 0.994 86 T CB 0.875 69.793 68.868 0.084 0.000 0.960 86 T HN 0.536 nan 8.240 nan 0.000 0.448 87 D N 0.339 120.792 120.400 0.088 0.000 2.738 87 D HA 0.262 4.885 4.640 -0.027 0.000 0.308 87 D C -1.054 175.266 176.300 0.034 0.000 1.311 87 D CA -0.329 53.716 54.000 0.075 0.000 0.799 87 D CB 1.789 42.648 40.800 0.098 0.000 1.332 87 D HN 0.364 nan 8.370 nan 0.000 0.441 88 T N 0.571 115.142 114.554 0.028 0.000 2.806 88 T HA 0.529 4.863 4.350 -0.027 0.000 0.290 88 T C -0.145 174.561 174.700 0.010 0.000 0.966 88 T CA -0.429 61.683 62.100 0.020 0.000 1.060 88 T CB 0.980 69.861 68.868 0.022 0.000 0.927 88 T HN 0.140 nan 8.240 nan 0.000 0.485 89 V N 3.300 123.241 119.914 0.046 0.000 2.409 89 V HA 0.434 4.537 4.120 -0.027 0.000 0.291 89 V C 0.052 176.228 176.094 0.137 0.000 1.020 89 V CA -0.899 61.435 62.300 0.056 0.000 0.848 89 V CB 1.688 33.558 31.823 0.078 0.000 0.990 89 V HN 0.947 nan 8.190 nan 0.000 0.430 90 S N 3.546 119.285 115.700 0.064 0.000 2.508 90 S HA 0.648 5.101 4.470 -0.027 0.000 0.284 90 S C -0.252 174.358 174.600 0.016 0.000 1.192 90 S CA -0.614 57.642 58.200 0.094 0.000 1.070 90 S CB 1.797 65.032 63.200 0.059 0.000 1.004 90 S HN 0.486 nan 8.310 nan 0.000 0.493 91 V N 2.456 122.395 119.914 0.042 0.000 2.304 91 V HA 0.649 4.752 4.120 -0.027 0.000 0.278 91 V C 0.926 177.069 176.094 0.083 0.000 1.018 91 V CA -0.043 62.234 62.300 -0.037 0.000 0.814 91 V CB 0.182 31.828 31.823 -0.296 0.000 1.021 91 V HN 1.249 nan 8.190 nan 0.000 0.440 92 G N 3.435 112.292 108.800 0.095 0.000 2.132 92 G HA2 0.079 4.022 3.960 -0.027 0.000 0.234 92 G HA3 0.079 4.022 3.960 -0.027 0.000 0.234 92 G C 1.057 176.036 174.900 0.131 0.000 0.989 92 G CA 0.433 45.620 45.100 0.145 0.000 0.676 92 G HN 2.078 nan 8.290 nan 0.000 0.522 93 G N -1.372 107.486 108.800 0.096 0.000 2.258 93 G HA2 -0.052 3.892 3.960 -0.027 0.000 0.233 93 G HA3 -0.052 3.892 3.960 -0.027 0.000 0.233 93 G C 0.559 175.509 174.900 0.082 0.000 1.006 93 G CA 0.460 45.611 45.100 0.083 0.000 0.620 93 G HN 1.846 nan 8.290 nan 0.000 0.511 94 L N 3.581 124.869 121.223 0.108 0.000 2.407 94 L HA 0.618 4.941 4.340 -0.027 0.000 0.282 94 L C 0.439 177.351 176.870 0.069 0.000 1.110 94 L CA 0.339 55.225 54.840 0.077 0.000 0.863 94 L CB 0.465 42.570 42.059 0.076 0.000 1.207 94 L HN 0.153 nan 8.230 nan 0.000 0.454 95 T N 4.206 118.766 114.554 0.009 0.000 2.882 95 T HA 0.587 4.921 4.350 -0.027 0.000 0.287 95 T C -0.527 174.119 174.700 -0.089 0.000 0.992 95 T CA -0.399 61.702 62.100 0.000 0.000 1.076 95 T CB 1.445 70.318 68.868 0.009 0.000 0.961 95 T HN 0.355 nan 8.240 nan 0.000 0.490 96 V N 3.228 123.099 119.914 -0.072 0.000 2.612 96 V HA 0.460 4.564 4.120 -0.027 0.000 0.301 96 V C -0.132 175.925 176.094 -0.062 0.000 1.059 96 V CA -0.810 61.388 62.300 -0.170 0.000 0.886 96 V CB 2.345 33.926 31.823 -0.404 0.000 1.007 96 V HN 1.024 nan 8.190 nan 0.000 0.426 97 T N 1.887 116.400 114.554 -0.069 0.000 2.940 97 T HA 0.585 4.919 4.350 -0.027 0.000 0.288 97 T C 0.816 175.500 174.700 -0.026 0.000 1.033 97 T CA 0.088 62.170 62.100 -0.030 0.000 1.033 97 T CB 1.648 70.497 68.868 -0.031 0.000 1.079 97 T HN 1.398 nan 8.240 nan 0.000 0.496 98 G N 2.073 110.871 108.800 -0.003 0.000 2.242 98 G HA2 -0.220 3.723 3.960 -0.027 0.000 0.265 98 G HA3 -0.220 3.723 3.960 -0.027 0.000 0.265 98 G C 0.001 174.901 174.900 -0.001 0.000 0.832 98 G CA 0.606 45.710 45.100 0.007 0.000 1.181 98 G HN 0.815 nan 8.290 nan 0.000 0.428 99 Q N 0.442 120.243 119.800 0.003 0.000 2.259 99 Q HA 0.656 4.980 4.340 -0.027 0.000 0.249 99 Q C 0.375 176.381 176.000 0.009 0.000 0.914 99 Q CA 0.004 55.809 55.803 0.004 0.000 0.904 99 Q CB 1.236 29.995 28.738 0.035 0.000 1.213 99 Q HN 1.003 nan 8.270 nan 0.000 0.428 100 A N 4.111 126.931 122.820 0.001 0.000 2.444 100 A HA 0.388 4.692 4.320 -0.027 0.000 0.287 100 A C -0.702 176.865 177.584 -0.028 0.000 1.195 100 A CA -0.479 51.560 52.037 0.003 0.000 0.858 100 A CB -0.023 18.972 19.000 -0.008 0.000 1.117 100 A HN 0.576 nan 8.150 nan 0.000 0.521 101 V N 5.193 125.110 119.914 0.006 0.000 2.333 101 V HA 0.161 4.265 4.120 -0.027 0.000 0.274 101 V C 0.075 176.172 176.094 0.004 0.000 1.028 101 V CA -0.387 61.884 62.300 -0.049 0.000 0.851 101 V CB 0.934 32.691 31.823 -0.111 0.000 1.000 101 V HN 0.951 nan 8.190 nan 0.000 0.456 102 E N 3.389 123.492 120.200 -0.162 0.000 2.200 102 E HA 0.394 4.728 4.350 -0.027 0.000 0.283 102 E C -0.192 176.421 176.600 0.022 0.000 1.015 102 E CA -0.269 55.967 56.400 -0.274 0.000 0.819 102 E CB 1.575 30.578 29.700 -1.162 0.000 1.081 102 E HN 0.536 nan 8.360 nan 0.000 0.397 103 S N 2.322 118.290 115.700 0.446 0.000 2.448 103 S HA 0.480 4.933 4.470 -0.027 0.000 0.320 103 S C -0.163 174.768 174.600 0.551 0.000 1.071 103 S CA -0.768 57.730 58.200 0.497 0.000 1.113 103 S CB 0.746 64.243 63.200 0.494 0.000 0.972 103 S HN 0.588 nan 8.310 nan 0.000 0.465 104 A N 4.609 127.714 122.820 0.474 0.000 2.454 104 A HA 0.392 4.696 4.320 -0.027 0.000 0.260 104 A C 0.963 178.544 177.584 -0.004 0.000 1.106 104 A CA -0.349 51.819 52.037 0.217 0.000 0.780 104 A CB 0.247 19.240 19.000 -0.012 0.000 1.044 104 A HN 1.002 nan 8.150 nan 0.000 0.498 105 K N 1.038 121.346 120.400 -0.154 0.000 2.244 105 K HA 0.083 4.387 4.320 -0.027 0.000 0.200 105 K C 0.095 176.610 176.600 -0.142 0.000 1.052 105 K CA 0.871 57.092 56.287 -0.109 0.000 0.980 105 K CB 0.165 32.598 32.500 -0.112 0.000 0.838 105 K HN 0.667 nan 8.250 nan 0.000 0.481 106 K N 1.393 121.645 120.400 -0.247 0.000 2.274 106 K HA 0.251 4.554 4.320 -0.027 0.000 0.262 106 K C -0.878 175.553 176.600 -0.281 0.000 0.961 106 K CA -0.630 55.529 56.287 -0.213 0.000 0.833 106 K CB 2.261 34.636 32.500 -0.209 0.000 1.102 106 K HN -0.107 nan 8.250 nan 0.000 0.436 107 V N -1.086 118.742 119.914 -0.142 0.000 3.103 107 V HA 0.548 4.651 4.120 -0.027 0.000 0.318 107 V C 0.085 176.262 176.094 0.139 0.000 1.114 107 V CA -0.893 61.374 62.300 -0.056 0.000 1.020 107 V CB 1.827 33.634 31.823 -0.026 0.000 1.085 107 V HN 0.648 nan 8.190 nan 0.000 0.446 108 S N 0.442 116.334 115.700 0.320 0.000 2.632 108 S HA 0.298 4.752 4.470 -0.027 0.000 0.267 108 S C 1.536 176.256 174.600 0.201 0.000 1.276 108 S CA 0.123 58.452 58.200 0.216 0.000 0.998 108 S CB 1.214 64.550 63.200 0.227 0.000 0.953 108 S HN 1.237 nan 8.310 nan 0.000 0.547 109 S N 2.026 117.791 115.700 0.108 0.000 2.400 109 S HA -0.190 4.263 4.470 -0.027 0.000 0.234 109 S C 1.821 176.454 174.600 0.056 0.000 1.049 109 S CA 1.823 60.071 58.200 0.079 0.000 1.039 109 S CB -0.810 62.414 63.200 0.039 0.000 0.856 109 S HN 0.806 nan 8.310 nan 0.000 0.465 110 S N 0.540 116.217 115.700 -0.038 0.000 2.478 110 S HA 0.203 4.656 4.470 -0.027 0.000 0.222 110 S C 1.369 175.896 174.600 -0.121 0.000 1.008 110 S CA 0.097 58.222 58.200 -0.124 0.000 0.928 110 S CB -0.519 62.543 63.200 -0.229 0.000 0.781 110 S HN 0.367 nan 8.310 nan 0.000 0.518 111 F N 2.993 123.085 119.950 0.236 0.000 2.234 111 F HA 0.092 4.602 4.527 -0.028 0.000 0.296 111 F C 2.664 178.683 175.800 0.366 0.000 1.089 111 F CA 0.594 58.820 58.000 0.378 0.000 1.343 111 F CB -1.351 37.978 39.000 0.550 0.000 1.040 111 F HN 0.177 nan 8.300 nan 0.000 0.498 112 T N -1.023 113.805 114.554 0.456 0.000 2.951 112 T HA -0.161 4.172 4.350 -0.027 0.000 0.268 112 T C 1.879 176.653 174.700 0.122 0.000 1.073 112 T CA 1.079 63.345 62.100 0.276 0.000 1.134 112 T CB -0.180 68.836 68.868 0.248 0.000 0.884 112 T HN 0.298 nan 8.240 nan 0.000 0.479 113 E N 0.942 121.201 120.200 0.099 0.000 2.208 113 E HA -0.110 4.223 4.350 -0.027 0.000 0.193 113 E C -0.036 176.585 176.600 0.034 0.000 0.988 113 E CA 0.626 57.055 56.400 0.047 0.000 0.828 113 E CB 0.113 29.830 29.700 0.028 0.000 0.763 113 E HN 0.289 nan 8.360 nan 0.000 0.478 114 D N 0.580 121.018 120.400 0.063 0.000 2.619 114 D HA -0.017 4.606 4.640 -0.027 0.000 0.224 114 D C 0.706 177.015 176.300 0.016 0.000 1.133 114 D CA 0.092 54.131 54.000 0.065 0.000 1.017 114 D CB 0.718 41.605 40.800 0.146 0.000 1.077 114 D HN 0.069 nan 8.370 nan 0.000 0.503 115 S N -0.824 114.862 115.700 -0.025 0.000 2.562 115 S HA -0.101 4.353 4.470 -0.027 0.000 0.221 115 S C 1.579 176.140 174.600 -0.066 0.000 0.975 115 S CA 0.363 58.518 58.200 -0.074 0.000 0.918 115 S CB -0.109 63.056 63.200 -0.058 0.000 0.772 115 S HN 0.280 nan 8.310 nan 0.000 0.531 116 T N 0.257 114.790 114.554 -0.035 0.000 3.129 116 T HA 0.405 4.739 4.350 -0.027 0.000 0.251 116 T C 0.548 175.231 174.700 -0.027 0.000 1.117 116 T CA -0.158 61.922 62.100 -0.034 0.000 1.034 116 T CB -0.491 68.361 68.868 -0.026 0.000 0.968 116 T HN 0.447 nan 8.240 nan 0.000 0.526 117 I N 2.118 122.680 120.570 -0.014 0.000 2.362 117 I HA 0.340 4.493 4.170 -0.027 0.000 0.289 117 I C -0.142 175.975 176.117 -0.000 0.000 0.994 117 I CA -0.818 60.484 61.300 0.005 0.000 1.158 117 I CB 1.920 39.954 38.000 0.057 0.000 1.315 117 I HN -0.071 nan 8.210 nan 0.000 0.451 118 D N 4.529 124.931 120.400 0.003 0.000 2.354 118 D HA 0.252 4.875 4.640 -0.027 0.000 0.209 118 D C 0.850 177.253 176.300 0.171 0.000 1.015 118 D CA 0.487 54.543 54.000 0.092 0.000 0.867 118 D CB 1.263 42.094 40.800 0.051 0.000 0.933 118 D HN 0.805 nan 8.370 nan 0.000 0.520 119 G N -0.329 108.391 108.800 -0.132 0.000 2.323 119 G HA2 0.380 4.323 3.960 -0.027 0.000 0.291 119 G HA3 0.380 4.323 3.960 -0.027 0.000 0.291 119 G C -2.136 172.340 174.900 -0.706 0.000 1.278 119 G CA -0.848 43.882 45.100 -0.615 0.000 0.860 119 G HN 0.010 nan 8.290 nan 0.000 0.504 120 L N -0.382 120.236 121.223 -1.007 0.000 2.354 120 L HA 0.841 5.164 4.340 -0.027 0.000 0.269 120 L C -0.662 175.945 176.870 -0.439 0.000 1.005 120 L CA -0.750 53.697 54.840 -0.655 0.000 0.819 120 L CB 2.023 43.685 42.059 -0.662 0.000 1.311 120 L HN 0.609 nan 8.230 nan 0.000 0.423 121 L N 1.668 122.695 121.223 -0.327 0.000 2.343 121 L HA 0.750 5.074 4.340 -0.027 0.000 0.278 121 L C 0.083 176.710 176.870 -0.405 0.000 0.996 121 L CA -0.146 54.426 54.840 -0.447 0.000 0.831 121 L CB 1.459 43.076 42.059 -0.737 0.000 1.232 121 L HN 0.642 nan 8.230 nan 0.000 0.413 122 G N 4.937 113.577 108.800 -0.267 0.000 2.370 122 G HA2 0.471 4.415 3.960 -0.027 0.000 0.272 122 G HA3 0.471 4.415 3.960 -0.027 0.000 0.272 122 G C 0.007 174.798 174.900 -0.182 0.000 1.208 122 G CA -0.311 44.709 45.100 -0.134 0.000 0.856 122 G HN 0.698 nan 8.290 nan 0.000 0.500 123 L N 1.627 122.763 121.223 -0.145 0.000 3.410 123 L HA 0.292 4.615 4.340 -0.027 0.000 0.309 123 L C 1.389 178.305 176.870 0.076 0.000 1.254 123 L CA -0.287 54.425 54.840 -0.214 0.000 1.048 123 L CB 0.232 41.914 42.059 -0.629 0.000 1.442 123 L HN 0.637 nan 8.230 nan 0.000 0.615 124 A N -0.066 122.833 122.820 0.132 0.000 2.275 124 A HA 0.613 4.917 4.320 -0.027 0.000 0.282 124 A C -0.515 177.047 177.584 -0.037 0.000 1.275 124 A CA -0.105 52.043 52.037 0.185 0.000 0.842 124 A CB 0.146 19.321 19.000 0.291 0.000 1.280 124 A HN 0.073 nan 8.150 nan 0.000 0.508 125 F N -0.692 119.286 119.950 0.046 0.000 2.379 125 F HA 0.306 4.816 4.527 -0.028 0.000 0.332 125 F C 1.655 177.446 175.800 -0.015 0.000 1.096 125 F CA 0.207 58.193 58.000 -0.023 0.000 1.105 125 F CB 1.561 40.468 39.000 -0.155 0.000 1.189 125 F HN 0.423 nan 8.300 nan 0.000 0.515 126 S N 0.039 115.865 115.700 0.211 0.000 2.595 126 S HA -0.110 4.344 4.470 -0.027 0.000 0.235 126 S C 1.847 176.481 174.600 0.057 0.000 0.974 126 S CA 1.191 59.456 58.200 0.107 0.000 0.942 126 S CB -0.513 62.745 63.200 0.097 0.000 0.766 126 S HN 0.833 nan 8.310 nan 0.000 0.536 127 T N -0.574 114.007 114.554 0.044 0.000 3.118 127 T HA 0.208 4.542 4.350 -0.027 0.000 0.260 127 T C 1.387 176.075 174.700 -0.020 0.000 1.139 127 T CA 0.270 62.367 62.100 -0.005 0.000 1.085 127 T CB -0.083 68.761 68.868 -0.041 0.000 0.934 127 T HN 0.302 nan 8.240 nan 0.000 0.518 128 L N 0.377 121.595 121.223 -0.009 0.000 2.477 128 L HA 0.282 4.606 4.340 -0.027 0.000 0.220 128 L C 1.071 177.949 176.870 0.013 0.000 1.106 128 L CA -0.232 54.593 54.840 -0.025 0.000 0.851 128 L CB -0.308 41.729 42.059 -0.037 0.000 0.994 128 L HN 0.310 nan 8.230 nan 0.000 0.462 129 N N -0.533 118.182 118.700 0.025 0.000 2.412 129 N HA -0.114 4.610 4.740 -0.027 0.000 0.254 129 N C 0.716 176.247 175.510 0.034 0.000 1.232 129 N CA 0.507 53.575 53.050 0.031 0.000 0.880 129 N CB 0.890 39.392 38.487 0.024 0.000 1.076 129 N HN -0.186 nan 8.380 nan 0.000 0.458 130 T N 2.305 116.892 114.554 0.054 0.000 3.092 130 T HA 0.137 4.470 4.350 -0.027 0.000 0.258 130 T C -0.053 174.706 174.700 0.099 0.000 1.031 130 T CA -0.323 61.822 62.100 0.075 0.000 0.925 130 T CB 0.097 69.032 68.868 0.113 0.000 1.036 130 T HN 0.215 nan 8.240 nan 0.000 0.544 131 V N 1.525 121.490 119.914 0.085 0.000 2.775 131 V HA 0.522 4.626 4.120 -0.027 0.000 0.299 131 V C 0.281 176.409 176.094 0.058 0.000 1.062 131 V CA -0.027 62.329 62.300 0.095 0.000 1.063 131 V CB 1.603 33.465 31.823 0.066 0.000 0.994 131 V HN 0.245 nan 8.190 nan 0.000 0.483 132 S N 4.235 119.968 115.700 0.055 0.000 2.556 132 S HA 0.604 5.058 4.470 -0.027 0.000 0.271 132 S C -2.864 171.747 174.600 0.018 0.000 1.135 132 S CA -1.118 57.099 58.200 0.028 0.000 0.858 132 S CB 2.460 65.672 63.200 0.020 0.000 1.114 132 S HN 0.569 nan 8.310 nan 0.000 0.468 133 P HA 0.285 nan 4.420 nan 0.000 0.225 133 P C -1.240 176.063 177.300 0.006 0.000 1.813 133 P CA 0.099 63.202 63.100 0.005 0.000 1.013 133 P CB -0.365 31.334 31.700 -0.001 0.000 1.961 134 Q N 0.877 120.682 119.800 0.009 0.000 2.284 134 Q HA 0.245 4.568 4.340 -0.027 0.000 0.269 134 Q C -0.856 175.149 176.000 0.009 0.000 1.026 134 Q CA -0.651 55.160 55.803 0.012 0.000 0.831 134 Q CB 1.764 30.508 28.738 0.009 0.000 1.322 134 Q HN 0.114 nan 8.270 nan 0.000 0.419 135 Q N 1.612 121.417 119.800 0.009 0.000 2.166 135 Q HA 0.515 4.839 4.340 -0.027 0.000 0.226 135 Q C -0.738 175.265 176.000 0.006 0.000 0.989 135 Q CA -0.325 55.479 55.803 0.003 0.000 0.966 135 Q CB 1.207 29.943 28.738 -0.002 0.000 1.173 135 Q HN 0.543 nan 8.270 nan 0.000 0.509 136 K N -0.009 120.391 120.400 0.001 0.000 2.306 136 K HA 0.516 4.820 4.320 -0.027 0.000 0.236 136 K C -0.013 176.592 176.600 0.009 0.000 1.013 136 K CA -0.727 55.566 56.287 0.010 0.000 0.857 136 K CB 0.976 33.475 32.500 -0.002 0.000 1.214 136 K HN 0.675 nan 8.250 nan 0.000 0.449 137 T N -2.214 112.359 114.554 0.031 0.000 2.847 137 T HA 0.147 4.480 4.350 -0.027 0.000 0.279 137 T C 0.891 175.633 174.700 0.070 0.000 0.984 137 T CA -0.575 61.551 62.100 0.043 0.000 0.988 137 T CB 0.318 69.231 68.868 0.075 0.000 1.040 137 T HN 0.461 nan 8.240 nan 0.000 0.528 138 F N 0.416 120.287 119.950 -0.131 0.000 2.095 138 F HA 0.005 4.515 4.527 -0.028 0.000 0.298 138 F C 1.939 177.678 175.800 -0.102 0.000 1.104 138 F CA 1.001 58.899 58.000 -0.170 0.000 1.232 138 F CB -0.730 38.098 39.000 -0.287 0.000 0.987 138 F HN 0.741 nan 8.300 nan 0.000 0.475 139 F N 0.818 120.825 119.950 0.095 0.000 2.161 139 F HA -0.255 4.256 4.527 -0.026 0.000 0.300 139 F C 1.987 177.795 175.800 0.013 0.000 1.089 139 F CA 1.872 59.908 58.000 0.060 0.000 1.282 139 F CB -0.320 38.725 39.000 0.074 0.000 1.010 139 F HN -0.089 nan 8.300 nan 0.000 0.485 140 D N -0.269 120.025 120.400 -0.176 0.000 2.317 140 D HA -0.092 4.531 4.640 -0.027 0.000 0.211 140 D C 1.521 177.685 176.300 -0.227 0.000 0.966 140 D CA 0.920 54.793 54.000 -0.212 0.000 0.876 140 D CB -0.332 40.456 40.800 -0.019 0.000 0.927 140 D HN 0.446 nan 8.370 nan 0.000 0.519 141 N N -0.805 117.747 118.700 -0.247 0.000 2.392 141 N HA 0.109 4.833 4.740 -0.027 0.000 0.177 141 N C 1.329 176.630 175.510 -0.348 0.000 1.066 141 N CA 0.296 53.196 53.050 -0.250 0.000 0.895 141 N CB 0.547 38.905 38.487 -0.215 0.000 0.988 141 N HN 0.023 nan 8.380 nan 0.000 0.457 142 A N 0.528 123.063 122.820 -0.476 0.000 2.085 142 A HA 0.067 4.371 4.320 -0.027 0.000 0.208 142 A C 1.838 179.230 177.584 -0.320 0.000 1.191 142 A CA 0.317 52.072 52.037 -0.470 0.000 0.799 142 A CB -0.063 18.539 19.000 -0.663 0.000 0.877 142 A HN 0.054 nan 8.150 nan 0.000 0.473 143 K N 0.507 120.651 120.400 -0.427 0.000 2.127 143 K HA -0.202 4.101 4.320 -0.027 0.000 0.208 143 K C 1.836 178.328 176.600 -0.179 0.000 1.047 143 K CA 1.798 57.831 56.287 -0.423 0.000 0.927 143 K CB -0.284 31.887 32.500 -0.548 0.000 0.716 143 K HN 0.389 nan 8.250 nan 0.000 0.450 144 A N -0.751 121.978 122.820 -0.151 0.000 2.016 144 A HA 0.001 4.305 4.320 -0.027 0.000 0.217 144 A C 2.043 179.593 177.584 -0.056 0.000 1.162 144 A CA 1.507 53.495 52.037 -0.081 0.000 0.662 144 A CB -0.222 18.731 19.000 -0.078 0.000 0.812 144 A HN 0.296 nan 8.150 nan 0.000 0.450 145 S N -0.812 114.843 115.700 -0.076 0.000 2.548 145 S HA 0.341 4.795 4.470 -0.027 0.000 0.215 145 S C 0.570 175.163 174.600 -0.012 0.000 0.976 145 S CA -0.317 57.853 58.200 -0.050 0.000 0.908 145 S CB -0.403 62.751 63.200 -0.076 0.000 0.781 145 S HN 0.425 nan 8.310 nan 0.000 0.519 146 L N 1.269 122.497 121.223 0.008 0.000 2.439 146 L HA 0.243 4.566 4.340 -0.027 0.000 0.261 146 L C 1.124 178.052 176.870 0.097 0.000 1.153 146 L CA -0.632 54.259 54.840 0.085 0.000 0.808 146 L CB 0.492 42.637 42.059 0.143 0.000 1.126 146 L HN 0.039 nan 8.230 nan 0.000 0.460 147 D N -0.247 120.232 120.400 0.132 0.000 2.084 147 D HA -0.076 4.547 4.640 -0.027 0.000 0.194 147 D C 0.480 176.862 176.300 0.137 0.000 0.990 147 D CA 1.234 55.306 54.000 0.120 0.000 0.826 147 D CB 0.235 41.112 40.800 0.128 0.000 0.971 147 D HN 0.308 nan 8.370 nan 0.000 0.453 148 S N -0.825 114.989 115.700 0.191 0.000 2.538 148 S HA 0.425 4.878 4.470 -0.027 0.000 0.288 148 S C -2.716 172.029 174.600 0.241 0.000 1.108 148 S CA -1.502 56.810 58.200 0.187 0.000 0.971 148 S CB 1.859 65.171 63.200 0.186 0.000 1.041 148 S HN -0.219 nan 8.310 nan 0.000 0.483 149 P HA 0.326 nan 4.420 nan 0.000 0.237 149 P C -1.032 176.598 177.300 0.549 0.000 1.788 149 P CA 0.001 63.300 63.100 0.331 0.000 1.061 149 P CB 0.074 31.918 31.700 0.239 0.000 1.967 150 V N 3.858 124.115 119.914 0.572 0.000 3.147 150 V HA 0.674 4.778 4.120 -0.027 0.000 0.299 150 V C -1.397 174.836 176.094 0.231 0.000 1.302 150 V CA -0.829 61.666 62.300 0.325 0.000 1.015 150 V CB 2.440 34.370 31.823 0.179 0.000 1.086 150 V HN 0.278 nan 8.190 nan 0.000 0.437 151 F N 1.344 121.145 119.950 -0.250 0.000 2.581 151 F HA 0.813 5.324 4.527 -0.027 0.000 0.311 151 F C -0.247 175.331 175.800 -0.370 0.000 1.113 151 F CA -0.588 57.153 58.000 -0.432 0.000 0.935 151 F CB 1.622 40.108 39.000 -0.857 0.000 1.232 151 F HN 0.495 nan 8.300 nan 0.000 0.445 152 T N 1.020 115.345 114.554 -0.383 0.000 2.837 152 T HA 0.798 5.131 4.350 -0.027 0.000 0.285 152 T C -0.262 174.212 174.700 -0.375 0.000 0.984 152 T CA -0.317 61.444 62.100 -0.564 0.000 1.049 152 T CB 1.326 69.773 68.868 -0.702 0.000 0.947 152 T HN 1.190 nan 8.240 nan 0.000 0.472 153 A N 2.603 125.182 122.820 -0.403 0.000 2.276 153 A HA 0.592 4.896 4.320 -0.027 0.000 0.316 153 A C -0.209 177.050 177.584 -0.542 0.000 1.229 153 A CA -0.692 51.074 52.037 -0.452 0.000 0.851 153 A CB 0.670 19.616 19.000 -0.090 0.000 1.165 153 A HN 0.848 nan 8.150 nan 0.000 0.513 154 D N 3.271 123.372 120.400 -0.498 0.000 2.468 154 D HA 0.334 4.958 4.640 -0.027 0.000 0.272 154 D C -0.844 175.292 176.300 -0.273 0.000 1.221 154 D CA -0.012 53.844 54.000 -0.239 0.000 0.860 154 D CB 0.264 41.032 40.800 -0.053 0.000 1.190 154 D HN 0.467 nan 8.370 nan 0.000 0.509 155 L N 1.220 122.275 121.223 -0.279 0.000 2.334 155 L HA 0.632 4.956 4.340 -0.027 0.000 0.277 155 L C 1.334 178.164 176.870 -0.067 0.000 1.075 155 L CA -0.880 53.754 54.840 -0.342 0.000 0.804 155 L CB 1.690 43.397 42.059 -0.585 0.000 1.174 155 L HN 0.198 nan 8.230 nan 0.000 0.438 156 G N 0.706 109.542 108.800 0.059 0.000 2.451 156 G HA2 0.272 4.215 3.960 -0.027 0.000 0.303 156 G HA3 0.272 4.215 3.960 -0.027 0.000 0.303 156 G C -1.497 173.523 174.900 0.199 0.000 1.166 156 G CA -0.265 44.921 45.100 0.144 0.000 0.884 156 G HN 0.507 nan 8.290 nan 0.000 0.514 157 Y N 1.464 121.731 120.300 -0.055 0.000 2.518 157 Y HA 0.346 4.882 4.550 -0.024 0.000 0.344 157 Y C 0.620 176.435 175.900 -0.142 0.000 0.982 157 Y CA -0.520 57.395 58.100 -0.309 0.000 1.234 157 Y CB -0.307 37.727 38.460 -0.710 0.000 1.114 157 Y HN 0.801 nan 8.280 nan 0.000 0.515 158 H N 1.759 120.580 119.070 -0.416 0.000 3.109 158 H HA -0.164 4.377 4.556 -0.026 0.000 0.245 158 H C -0.499 174.707 175.328 -0.202 0.000 1.187 158 H CA 0.362 56.157 56.048 -0.422 0.000 1.136 158 H CB -1.458 27.921 29.762 -0.638 0.000 1.243 158 H HN 0.737 nan 8.280 nan 0.000 0.328 163 G N -1.017 107.817 108.800 0.056 0.000 3.135 163 G HA2 0.752 4.696 3.960 -0.027 0.000 0.278 163 G HA3 0.752 4.696 3.960 -0.027 0.000 0.278 163 G C -1.605 173.264 174.900 -0.051 0.000 1.302 163 G CA -0.570 44.519 45.100 -0.019 0.000 0.880 163 G HN 0.635 nan 8.290 nan 0.000 0.574 164 T N -0.492 113.984 114.554 -0.131 0.000 2.909 164 T HA 0.541 4.875 4.350 -0.027 0.000 0.299 164 T C -1.874 172.668 174.700 -0.263 0.000 1.073 164 T CA -0.163 61.878 62.100 -0.098 0.000 0.999 164 T CB 1.739 70.599 68.868 -0.013 0.000 1.098 164 T HN 0.312 nan 8.240 nan 0.000 0.477 165 Y N 2.063 122.327 120.300 -0.061 0.000 2.328 165 Y HA 0.488 5.023 4.550 -0.025 0.000 0.333 165 Y C 0.171 176.034 175.900 -0.060 0.000 0.958 165 Y CA -0.934 57.104 58.100 -0.103 0.000 1.167 165 Y CB 1.327 39.767 38.460 -0.035 0.000 1.151 165 Y HN 0.475 nan 8.280 nan 0.000 0.470 166 N N 3.504 122.163 118.700 -0.068 0.000 2.362 166 N HA 0.426 5.150 4.740 -0.027 0.000 0.298 166 N C -1.585 173.878 175.510 -0.078 0.000 1.048 166 N CA -0.544 52.473 53.050 -0.055 0.000 0.858 166 N CB 1.233 39.405 38.487 -0.524 0.000 1.218 166 N HN 0.342 nan 8.380 nan 0.000 0.488 167 F N 0.043 120.183 119.950 0.316 0.000 2.467 167 F HA 0.504 5.015 4.527 -0.026 0.000 0.336 167 F C 1.278 177.347 175.800 0.447 0.000 1.123 167 F CA -0.375 57.856 58.000 0.386 0.000 0.964 167 F CB 1.923 41.159 39.000 0.393 0.000 1.136 167 F HN 0.663 nan 8.300 nan 0.000 0.447 168 G N 2.758 111.898 108.800 0.566 0.000 2.179 168 G HA2 -0.197 3.746 3.960 -0.027 0.000 0.220 168 G HA3 -0.197 3.746 3.960 -0.027 0.000 0.220 168 G C -0.349 174.894 174.900 0.572 0.000 0.990 168 G CA 0.016 45.421 45.100 0.508 0.000 0.646 168 G HN 1.093 nan 8.290 nan 0.000 0.517 169 F N -1.988 118.082 119.950 0.200 0.000 2.746 169 F HA 0.677 5.188 4.527 -0.027 0.000 0.311 169 F C -1.140 174.764 175.800 0.174 0.000 1.135 169 F CA -1.810 56.291 58.000 0.168 0.000 0.954 169 F CB 0.537 39.630 39.000 0.155 0.000 1.276 169 F HN -0.028 nan 8.300 nan 0.000 0.440 170 I N 2.759 123.444 120.570 0.192 0.000 2.291 170 I HA 0.163 4.317 4.170 -0.027 0.000 0.292 170 I C -0.246 176.037 176.117 0.276 0.000 1.064 170 I CA 0.080 61.498 61.300 0.196 0.000 1.269 170 I CB 0.377 38.530 38.000 0.255 0.000 1.418 170 I HN 0.473 nan 8.210 nan 0.000 0.485 171 D N 5.077 125.586 120.400 0.183 0.000 2.348 171 D HA 0.012 4.636 4.640 -0.027 0.000 0.259 171 D C 1.175 177.523 176.300 0.080 0.000 1.296 171 D CA 0.071 54.200 54.000 0.214 0.000 0.931 171 D CB 0.765 41.662 40.800 0.162 0.000 1.067 171 D HN 0.566 nan 8.370 nan 0.000 0.503 172 T N -0.123 114.445 114.554 0.022 0.000 3.160 172 T HA -0.080 4.253 4.350 -0.027 0.000 0.257 172 T C 1.587 176.028 174.700 -0.432 0.000 1.147 172 T CA 0.746 62.715 62.100 -0.218 0.000 1.064 172 T CB -0.231 68.602 68.868 -0.059 0.000 0.949 172 T HN 0.416 nan 8.240 nan 0.000 0.526 173 T N -0.973 113.416 114.554 -0.274 0.000 3.065 173 T HA 0.461 4.794 4.350 -0.027 0.000 0.252 173 T C 1.967 176.500 174.700 -0.277 0.000 1.099 173 T CA 0.270 62.230 62.100 -0.233 0.000 1.063 173 T CB -0.100 68.710 68.868 -0.097 0.000 0.948 173 T HN 0.396 nan 8.240 nan 0.000 0.506 174 A N 0.663 123.274 122.820 -0.348 0.000 2.275 174 A HA 0.513 4.817 4.320 -0.027 0.000 0.212 174 A C 0.360 177.722 177.584 -0.369 0.000 1.201 174 A CA -0.357 51.522 52.037 -0.264 0.000 0.843 174 A CB -0.474 18.485 19.000 -0.069 0.000 0.873 174 A HN 0.780 nan 8.150 nan 0.000 0.492 175 Y N -4.435 115.601 120.300 -0.440 0.000 2.625 175 Y HA 0.729 5.261 4.550 -0.030 0.000 0.338 175 Y C -0.553 175.203 175.900 -0.241 0.000 1.123 175 Y CA -1.369 56.487 58.100 -0.406 0.000 1.046 175 Y CB 0.377 38.467 38.460 -0.616 0.000 1.299 175 Y HN -0.218 nan 8.280 nan 0.000 0.464 176 T N 2.400 116.881 114.554 -0.122 0.000 2.829 176 T HA 0.589 4.922 4.350 -0.027 0.000 0.282 176 T C 0.473 175.184 174.700 0.018 0.000 0.990 176 T CA 0.705 62.754 62.100 -0.086 0.000 1.028 176 T CB 0.715 69.547 68.868 -0.060 0.000 0.951 176 T HN 1.533 nan 8.240 nan 0.000 0.460 177 G N 3.485 112.276 108.800 -0.015 0.000 2.528 177 G HA2 -0.208 3.736 3.960 -0.027 0.000 0.262 177 G HA3 -0.208 3.736 3.960 -0.027 0.000 0.262 177 G C 0.027 174.985 174.900 0.096 0.000 1.200 177 G CA -0.170 44.941 45.100 0.018 0.000 0.951 177 G HN 0.844 nan 8.290 nan 0.000 0.566 178 S N -0.217 115.517 115.700 0.057 0.000 2.651 178 S HA 0.693 5.146 4.470 -0.027 0.000 0.291 178 S C 0.502 175.065 174.600 -0.061 0.000 1.141 178 S CA -0.463 57.762 58.200 0.043 0.000 1.027 178 S CB 1.111 64.316 63.200 0.007 0.000 1.043 178 S HN 0.599 nan 8.310 nan 0.000 0.530 179 I N 2.100 122.563 120.570 -0.179 0.000 2.331 179 I HA 0.230 4.383 4.170 -0.027 0.000 0.292 179 I C -0.017 175.911 176.117 -0.316 0.000 0.998 179 I CA -0.193 60.859 61.300 -0.412 0.000 1.267 179 I CB 1.333 38.914 38.000 -0.698 0.000 1.386 179 I HN 0.399 nan 8.210 nan 0.000 0.476 180 T N 5.986 120.375 114.554 -0.275 0.000 2.749 180 T HA 0.392 4.726 4.350 -0.027 0.000 0.287 180 T C -0.573 174.036 174.700 -0.153 0.000 0.970 180 T CA -0.238 61.793 62.100 -0.115 0.000 0.980 180 T CB 0.215 69.054 68.868 -0.049 0.000 0.924 180 T HN 0.159 nan 8.240 nan 0.000 0.456 181 Y N 1.859 122.134 120.300 -0.042 0.000 2.313 181 Y HA 0.484 5.019 4.550 -0.025 0.000 0.332 181 Y C 1.125 177.029 175.900 0.005 0.000 1.071 181 Y CA -0.363 57.702 58.100 -0.059 0.000 1.169 181 Y CB 1.394 39.820 38.460 -0.057 0.000 1.192 181 Y HN 0.486 nan 8.280 nan 0.000 0.487 182 T N 1.912 116.573 114.554 0.178 0.000 2.942 182 T HA 0.786 5.119 4.350 -0.027 0.000 0.289 182 T C 0.149 174.973 174.700 0.207 0.000 1.044 182 T CA -0.601 61.621 62.100 0.204 0.000 1.023 182 T CB 0.735 69.769 68.868 0.277 0.000 1.123 182 T HN 0.834 nan 8.240 nan 0.000 0.512 183 A N 1.750 124.690 122.820 0.200 0.000 2.297 183 A HA 0.565 4.869 4.320 -0.027 0.000 0.279 183 A C 0.451 178.176 177.584 0.235 0.000 1.219 183 A CA 0.262 52.406 52.037 0.179 0.000 0.827 183 A CB -0.443 18.641 19.000 0.140 0.000 1.129 183 A HN 1.514 nan 8.150 nan 0.000 0.511 184 S N -2.021 113.749 115.700 0.116 0.000 2.599 184 S HA 0.371 4.824 4.470 -0.027 0.000 0.269 184 S C 0.006 174.580 174.600 -0.042 0.000 1.135 184 S CA 0.264 58.483 58.200 0.030 0.000 1.027 184 S CB 0.611 63.850 63.200 0.067 0.000 1.129 184 S HN 1.609 nan 8.310 nan 0.000 0.458 185 T N 1.254 115.680 114.554 -0.213 0.000 3.107 185 T HA 0.254 4.587 4.350 -0.027 0.000 0.249 185 T C 1.308 175.816 174.700 -0.319 0.000 1.096 185 T CA 0.087 61.901 62.100 -0.477 0.000 1.012 185 T CB -0.161 68.189 68.868 -0.863 0.000 0.977 185 T HN 0.594 nan 8.240 nan 0.000 0.527 186 K N 1.243 121.543 120.400 -0.166 0.000 2.209 186 K HA -0.032 4.272 4.320 -0.027 0.000 0.204 186 K C 2.087 178.627 176.600 -0.100 0.000 1.048 186 K CA 1.180 57.397 56.287 -0.117 0.000 0.940 186 K CB 0.030 32.493 32.500 -0.060 0.000 0.729 186 K HN 0.521 nan 8.250 nan 0.000 0.451 187 Q N -1.512 118.240 119.800 -0.081 0.000 2.282 187 Q HA 0.154 4.477 4.340 -0.027 0.000 0.206 187 Q C 0.564 176.373 176.000 -0.318 0.000 0.878 187 Q CA 0.459 56.189 55.803 -0.121 0.000 0.944 187 Q CB 1.332 30.075 28.738 0.009 0.000 1.100 187 Q HN 0.424 nan 8.270 nan 0.000 0.509 188 G N 1.132 109.792 108.800 -0.234 0.000 2.136 188 G HA2 -0.266 3.677 3.960 -0.027 0.000 0.242 188 G HA3 -0.266 3.677 3.960 -0.027 0.000 0.242 188 G C -0.185 174.711 174.900 -0.007 0.000 0.989 188 G CA -0.195 44.795 45.100 -0.183 0.000 0.682 188 G HN 0.309 nan 8.290 nan 0.000 0.522 189 F N -1.619 118.467 119.950 0.227 0.000 2.497 189 F HA 0.612 5.123 4.527 -0.027 0.000 0.331 189 F C 0.593 176.605 175.800 0.354 0.000 1.060 189 F CA -1.564 56.617 58.000 0.301 0.000 0.989 189 F CB 0.925 40.082 39.000 0.261 0.000 1.245 189 F HN 0.026 nan 8.300 nan 0.000 0.486 190 W N 2.326 124.029 121.300 0.672 0.000 1.564 190 W HA 0.168 4.812 4.660 -0.026 0.000 0.480 190 W C 0.021 176.846 176.519 0.511 0.000 0.699 190 W CA -0.067 57.612 57.345 0.557 0.000 1.985 190 W CB -0.287 29.444 29.460 0.452 0.000 1.738 190 W HN 0.255 nan 8.180 nan 0.000 0.218 191 E N 3.523 124.088 120.200 0.607 0.000 2.156 191 E HA 0.254 4.587 4.350 -0.027 0.000 0.279 191 E C -0.233 176.654 176.600 0.479 0.000 0.965 191 E CA -0.694 56.001 56.400 0.491 0.000 0.789 191 E CB 1.167 31.083 29.700 0.359 0.000 1.098 191 E HN 0.310 nan 8.360 nan 0.000 0.397 192 W N 2.176 123.576 121.300 0.166 0.000 3.179 192 W HA 0.587 5.229 4.660 -0.029 0.000 0.372 192 W C -1.601 174.957 176.519 0.065 0.000 1.137 192 W CA -1.141 56.273 57.345 0.115 0.000 1.100 192 W CB 0.462 29.995 29.460 0.121 0.000 1.503 192 W HN 0.263 nan 8.180 nan 0.000 0.601 193 T N 1.909 116.382 114.554 -0.136 0.000 2.949 193 T HA 0.320 4.654 4.350 -0.027 0.000 0.300 193 T C -0.810 173.702 174.700 -0.313 0.000 0.988 193 T CA -0.205 61.734 62.100 -0.269 0.000 0.993 193 T CB 1.354 70.203 68.868 -0.032 0.000 0.984 193 T HN 0.525 nan 8.240 nan 0.000 0.442 194 S N 1.733 117.109 115.700 -0.540 0.000 2.525 194 S HA 0.401 4.854 4.470 -0.027 0.000 0.278 194 S C 1.313 175.914 174.600 0.001 0.000 1.234 194 S CA -0.478 57.510 58.200 -0.355 0.000 1.058 194 S CB 0.645 63.578 63.200 -0.445 0.000 0.983 194 S HN 0.815 nan 8.310 nan 0.000 0.495 195 T N 1.205 115.858 114.554 0.165 0.000 3.206 195 T HA 0.575 4.908 4.350 -0.027 0.000 0.253 195 T C 0.810 175.682 174.700 0.287 0.000 1.042 195 T CA 0.177 62.399 62.100 0.204 0.000 0.931 195 T CB -0.520 68.470 68.868 0.203 0.000 1.029 195 T HN 1.234 nan 8.240 nan 0.000 0.564 196 G N 0.815 109.747 108.800 0.220 0.000 2.359 196 G HA2 0.381 4.324 3.960 -0.027 0.000 0.303 196 G HA3 0.381 4.324 3.960 -0.027 0.000 0.303 196 G C -1.819 172.967 174.900 -0.190 0.000 1.293 196 G CA -0.552 44.507 45.100 -0.069 0.000 0.964 196 G HN 0.842 nan 8.290 nan 0.000 0.531 197 Y N -2.205 117.620 120.300 -0.791 0.000 2.571 197 Y HA 0.917 5.451 4.550 -0.027 0.000 0.341 197 Y C -0.270 175.157 175.900 -0.787 0.000 1.076 197 Y CA -1.486 56.259 58.100 -0.593 0.000 1.029 197 Y CB 1.258 39.626 38.460 -0.152 0.000 1.308 197 Y HN 1.836 nan 8.280 nan 0.000 0.461 198 A N 1.884 124.291 122.820 -0.689 0.000 2.386 198 A HA 0.831 5.134 4.320 -0.027 0.000 0.311 198 A C -1.843 175.496 177.584 -0.409 0.000 1.068 198 A CA -0.932 50.824 52.037 -0.469 0.000 0.743 198 A CB 1.639 20.532 19.000 -0.178 0.000 1.258 198 A HN 0.788 nan 8.150 nan 0.000 0.429 199 V N 2.711 122.507 119.914 -0.196 0.000 2.407 199 V HA 0.633 4.737 4.120 -0.027 0.000 0.291 199 V C 1.042 177.091 176.094 -0.074 0.000 1.018 199 V CA 0.851 63.112 62.300 -0.064 0.000 0.842 199 V CB 0.435 32.319 31.823 0.101 0.000 0.996 199 V HN 2.140 nan 8.190 nan 0.000 0.426 200 G N 5.484 114.244 108.800 -0.068 0.000 2.574 200 G HA2 -0.274 3.670 3.960 -0.027 0.000 0.286 200 G HA3 -0.274 3.670 3.960 -0.027 0.000 0.286 200 G C 0.670 175.523 174.900 -0.079 0.000 1.212 200 G CA 0.263 45.321 45.100 -0.070 0.000 0.979 200 G HN 0.927 nan 8.290 nan 0.000 0.557 201 S N 1.957 117.617 115.700 -0.067 0.000 2.871 201 S HA 0.472 4.925 4.470 -0.027 0.000 0.254 201 S C 1.213 175.778 174.600 -0.058 0.000 1.088 201 S CA 0.844 59.008 58.200 -0.060 0.000 1.166 201 S CB 0.030 63.200 63.200 -0.050 0.000 0.826 201 S HN 1.188 nan 8.310 nan 0.000 0.471 202 G N 0.912 109.670 108.800 -0.069 0.000 3.374 202 G HA2 0.640 4.583 3.960 -0.027 0.000 0.200 202 G HA3 0.640 4.583 3.960 -0.027 0.000 0.200 202 G C -0.316 174.543 174.900 -0.068 0.000 1.801 202 G CA -0.265 44.794 45.100 -0.067 0.000 0.842 202 G HN 0.399 nan 8.290 nan 0.000 0.688 203 F N -0.916 118.918 119.950 -0.193 0.000 3.233 203 F HA 0.681 5.190 4.527 -0.029 0.000 0.324 203 F C -0.796 174.832 175.800 -0.285 0.000 1.443 203 F CA -0.844 57.002 58.000 -0.257 0.000 1.043 203 F CB 1.618 40.509 39.000 -0.182 0.000 1.662 203 F HN 0.206 nan 8.300 nan 0.000 0.447 204 S N 1.067 116.713 115.700 -0.090 0.000 2.479 204 S HA 0.336 4.790 4.470 -0.027 0.000 0.169 204 S C -0.920 173.702 174.600 0.036 0.000 1.181 204 S CA -0.476 57.764 58.200 0.067 0.000 1.169 204 S CB 0.948 64.219 63.200 0.118 0.000 1.384 204 S HN 0.683 nan 8.310 nan 0.000 0.412 205 T N 1.565 116.144 114.554 0.042 0.000 2.907 205 T HA 0.649 4.983 4.350 -0.027 0.000 0.292 205 T C -0.674 174.070 174.700 0.074 0.000 1.043 205 T CA -0.399 61.743 62.100 0.070 0.000 1.003 205 T CB 1.206 70.139 68.868 0.110 0.000 1.084 205 T HN 0.295 nan 8.240 nan 0.000 0.483 206 S N 3.313 119.044 115.700 0.051 0.000 2.442 206 S HA 0.648 5.101 4.470 -0.027 0.000 0.297 206 S C -0.342 174.257 174.600 -0.002 0.000 1.131 206 S CA -0.678 57.538 58.200 0.026 0.000 1.092 206 S CB 0.433 63.646 63.200 0.021 0.000 0.998 206 S HN 0.587 nan 8.310 nan 0.000 0.478 212 G N 2.179 110.867 108.800 -0.186 0.000 2.619 212 G HA2 0.626 4.570 3.960 -0.027 0.000 0.296 212 G HA3 0.626 4.570 3.960 -0.027 0.000 0.296 212 G C -0.162 174.815 174.900 0.128 0.000 1.334 212 G CA -0.861 44.260 45.100 0.034 0.000 0.934 212 G HN 0.544 nan 8.290 nan 0.000 0.476 213 I N -0.344 120.385 120.570 0.265 0.000 2.532 213 I HA 0.758 4.912 4.170 -0.027 0.000 0.292 213 I C 0.314 176.742 176.117 0.519 0.000 1.014 213 I CA -0.918 60.612 61.300 0.383 0.000 1.340 213 I CB 1.919 40.022 38.000 0.171 0.000 1.422 213 I HN 0.524 nan 8.210 nan 0.000 0.528 214 A N 4.657 127.822 122.820 0.575 0.000 2.310 214 A HA 0.351 4.655 4.320 -0.027 0.000 0.300 214 A C -0.673 177.164 177.584 0.422 0.000 1.269 214 A CA -0.218 52.119 52.037 0.499 0.000 0.909 214 A CB -0.119 19.118 19.000 0.395 0.000 1.144 214 A HN 0.771 nan 8.150 nan 0.000 0.540 215 D N 2.450 123.055 120.400 0.342 0.000 2.402 215 D HA 0.215 4.839 4.640 -0.027 0.000 0.252 215 D C 1.070 177.512 176.300 0.237 0.000 1.294 215 D CA 0.240 54.397 54.000 0.262 0.000 0.948 215 D CB 1.158 42.075 40.800 0.196 0.000 1.202 215 D HN 0.409 nan 8.370 nan 0.000 0.561 216 T N -0.091 114.591 114.554 0.213 0.000 3.160 216 T HA 0.127 4.461 4.350 -0.027 0.000 0.257 216 T C 1.552 176.379 174.700 0.212 0.000 1.147 216 T CA 0.672 62.895 62.100 0.204 0.000 1.064 216 T CB 0.184 69.175 68.868 0.206 0.000 0.949 216 T HN 0.298 nan 8.240 nan 0.000 0.526 217 G N 0.475 109.392 108.800 0.195 0.000 2.662 217 G HA2 0.206 4.149 3.960 -0.027 0.000 0.212 217 G HA3 0.206 4.149 3.960 -0.027 0.000 0.212 217 G C 0.470 175.471 174.900 0.169 0.000 1.141 217 G CA -0.066 45.137 45.100 0.172 0.000 0.797 217 G HN 0.504 nan 8.290 nan 0.000 0.531 218 T N 0.643 115.310 114.554 0.188 0.000 2.794 218 T HA 0.403 4.737 4.350 -0.027 0.000 0.280 218 T C 1.259 176.086 174.700 0.213 0.000 0.987 218 T CA -0.302 61.919 62.100 0.201 0.000 0.993 218 T CB 1.890 70.891 68.868 0.222 0.000 0.939 218 T HN -0.024 nan 8.240 nan 0.000 0.449 219 T N 3.106 117.777 114.554 0.194 0.000 2.851 219 T HA 0.162 4.496 4.350 -0.027 0.000 0.262 219 T C 0.863 175.579 174.700 0.026 0.000 1.043 219 T CA 0.852 63.045 62.100 0.155 0.000 1.140 219 T CB -0.023 68.909 68.868 0.107 0.000 0.872 219 T HN 0.317 nan 8.240 nan 0.000 0.446 220 L N 0.339 121.529 121.223 -0.054 0.000 2.298 220 L HA 0.593 4.917 4.340 -0.027 0.000 0.268 220 L C -0.774 175.839 176.870 -0.428 0.000 1.010 220 L CA -1.324 53.289 54.840 -0.377 0.000 0.812 220 L CB 1.035 42.738 42.059 -0.593 0.000 1.331 220 L HN 0.043 nan 8.230 nan 0.000 0.450 221 L N 1.074 121.930 121.223 -0.611 0.000 2.259 221 L HA 0.321 4.644 4.340 -0.027 0.000 0.288 221 L C -1.220 175.165 176.870 -0.807 0.000 1.051 221 L CA 0.078 54.547 54.840 -0.618 0.000 0.824 221 L CB -0.050 41.639 42.059 -0.616 0.000 1.206 221 L HN 0.190 nan 8.230 nan 0.000 0.429 222 Y N 6.194 126.288 120.300 -0.343 0.000 2.504 222 Y HA 0.523 5.058 4.550 -0.026 0.000 0.339 222 Y C -0.191 175.508 175.900 -0.335 0.000 0.974 222 Y CA -0.307 57.635 58.100 -0.263 0.000 1.232 222 Y CB 0.623 38.993 38.460 -0.150 0.000 1.108 222 Y HN 0.429 nan 8.280 nan 0.000 0.509 223 L N 5.453 126.508 121.223 -0.280 0.000 2.319 223 L HA 0.632 4.956 4.340 -0.027 0.000 0.267 223 L C -2.373 174.377 176.870 -0.201 0.000 1.011 223 L CA -2.632 52.013 54.840 -0.324 0.000 0.818 223 L CB 2.300 44.045 42.059 -0.524 0.000 1.316 223 L HN 0.295 nan 8.230 nan 0.000 0.432 224 P HA 0.030 nan 4.420 nan 0.000 0.269 224 P C 0.157 177.390 177.300 -0.111 0.000 1.215 224 P CA -0.167 62.870 63.100 -0.105 0.000 0.780 224 P CB 0.737 32.386 31.700 -0.086 0.000 0.898 225 A N 2.675 125.469 122.820 -0.042 0.000 1.997 225 A HA -0.234 4.069 4.320 -0.027 0.000 0.221 225 A C 1.915 179.489 177.584 -0.017 0.000 1.172 225 A CA 2.750 54.787 52.037 0.001 0.000 0.645 225 A CB -2.026 16.997 19.000 0.038 0.000 0.813 225 A HN 0.675 nan 8.150 nan 0.000 0.454 226 T N -3.044 111.483 114.554 -0.045 0.000 2.896 226 T HA -0.014 4.319 4.350 -0.027 0.000 0.263 226 T C 1.669 176.307 174.700 -0.103 0.000 1.050 226 T CA 1.236 63.313 62.100 -0.038 0.000 1.140 226 T CB -0.577 68.279 68.868 -0.020 0.000 0.877 226 T HN 0.098 nan 8.240 nan 0.000 0.457 227 V N 1.192 120.964 119.914 -0.237 0.000 2.379 227 V HA -0.058 4.045 4.120 -0.027 0.000 0.245 227 V C 2.860 178.742 176.094 -0.354 0.000 1.044 227 V CA 0.994 62.988 62.300 -0.511 0.000 1.036 227 V CB -0.568 30.863 31.823 -0.653 0.000 0.664 227 V HN 0.344 nan 8.190 nan 0.000 0.453 228 V N -0.189 119.558 119.914 -0.278 0.000 2.453 228 V HA -0.181 3.923 4.120 -0.027 0.000 0.247 228 V C 2.652 178.635 176.094 -0.186 0.000 1.048 228 V CA 2.205 64.342 62.300 -0.271 0.000 1.049 228 V CB -0.162 31.532 31.823 -0.216 0.000 0.672 228 V HN 0.640 nan 8.190 nan 0.000 0.457 229 S N 0.134 115.779 115.700 -0.091 0.000 2.428 229 S HA -0.045 4.409 4.470 -0.027 0.000 0.230 229 S C 1.993 176.606 174.600 0.022 0.000 1.014 229 S CA 1.243 59.449 58.200 0.009 0.000 0.957 229 S CB -0.144 63.117 63.200 0.103 0.000 0.784 229 S HN 0.566 nan 8.310 nan 0.000 0.499 230 A N -0.269 122.555 122.820 0.006 0.000 2.066 230 A HA 0.093 4.397 4.320 -0.027 0.000 0.218 230 A C 1.832 179.429 177.584 0.022 0.000 1.157 230 A CA 0.977 53.044 52.037 0.050 0.000 0.670 230 A CB -0.837 18.239 19.000 0.126 0.000 0.804 230 A HN 0.752 nan 8.150 nan 0.000 0.453 231 Y N -1.385 118.843 120.300 -0.120 0.000 2.130 231 Y HA -0.176 4.356 4.550 -0.031 0.000 0.287 231 Y C 1.995 177.723 175.900 -0.286 0.000 1.124 231 Y CA 1.863 59.807 58.100 -0.261 0.000 1.118 231 Y CB -0.300 37.883 38.460 -0.461 0.000 0.994 231 Y HN 0.406 nan 8.280 nan 0.000 0.497 232 W N -0.530 120.579 121.300 -0.318 0.000 2.905 232 W HA 0.128 4.774 4.660 -0.024 0.000 0.251 232 W C 2.227 178.650 176.519 -0.159 0.000 1.305 232 W CA 0.535 57.699 57.345 -0.302 0.000 1.465 232 W CB 0.046 29.314 29.460 -0.318 0.000 1.122 232 W HN 0.147 nan 8.180 nan 0.000 0.659 233 A N -0.508 122.347 122.820 0.059 0.000 2.123 233 A HA -0.097 4.207 4.320 -0.027 0.000 0.214 233 A C 1.805 179.381 177.584 -0.014 0.000 1.152 233 A CA 0.689 52.759 52.037 0.056 0.000 0.728 233 A CB -0.168 18.858 19.000 0.043 0.000 0.814 233 A HN 0.156 nan 8.150 nan 0.000 0.464 234 Q N -0.389 119.339 119.800 -0.119 0.000 2.444 234 Q HA 0.139 4.462 4.340 -0.027 0.000 0.206 234 Q C -0.356 175.567 176.000 -0.128 0.000 0.948 234 Q CA 0.425 56.136 55.803 -0.152 0.000 0.946 234 Q CB 0.075 28.679 28.738 -0.223 0.000 1.027 234 Q HN 0.349 nan 8.270 nan 0.000 0.513 235 V N 2.094 121.980 119.914 -0.046 0.000 2.444 235 V HA 0.204 4.308 4.120 -0.027 0.000 0.294 235 V C -0.179 175.992 176.094 0.129 0.000 1.022 235 V CA -0.766 61.570 62.300 0.059 0.000 0.850 235 V CB 1.882 33.808 31.823 0.170 0.000 0.992 235 V HN 0.140 nan 8.190 nan 0.000 0.426 236 S N 2.925 118.685 115.700 0.101 0.000 2.474 236 S HA 0.669 5.123 4.470 -0.027 0.000 0.276 236 S C 0.542 175.209 174.600 0.112 0.000 1.227 236 S CA 0.101 58.356 58.200 0.091 0.000 1.050 236 S CB 1.033 64.271 63.200 0.063 0.000 0.939 236 S HN 2.026 nan 8.310 nan 0.000 0.490 237 G N 2.407 111.267 108.800 0.100 0.000 2.698 237 G HA2 0.182 4.125 3.960 -0.027 0.000 0.360 237 G HA3 0.182 4.125 3.960 -0.027 0.000 0.360 237 G C -0.726 174.231 174.900 0.094 0.000 1.005 237 G CA -0.509 44.643 45.100 0.087 0.000 1.293 237 G HN 1.161 nan 8.290 nan 0.000 0.590 238 K N -1.519 118.863 120.400 -0.029 0.000 3.040 238 K HA 0.636 4.939 4.320 -0.027 0.000 0.300 238 K C -0.644 175.707 176.600 -0.416 0.000 1.092 238 K CA -0.821 55.397 56.287 -0.116 0.000 0.831 238 K CB 0.091 32.537 32.500 -0.089 0.000 1.469 238 K HN 0.588 nan 8.250 nan 0.000 0.365 239 S N 0.388 115.701 115.700 -0.646 0.000 2.489 239 S HA 0.384 4.838 4.470 -0.027 0.000 0.277 239 S C -0.808 173.598 174.600 -0.323 0.000 1.230 239 S CA -0.465 57.292 58.200 -0.739 0.000 1.053 239 S CB 0.579 63.328 63.200 -0.753 0.000 0.955 239 S HN 0.442 nan 8.310 nan 0.000 0.488 240 S N 2.859 118.427 115.700 -0.221 0.000 2.498 240 S HA 0.275 4.728 4.470 -0.027 0.000 0.324 240 S C 0.386 174.942 174.600 -0.073 0.000 1.071 240 S CA -0.829 57.304 58.200 -0.113 0.000 1.113 240 S CB 0.529 63.685 63.200 -0.072 0.000 0.976 240 S HN 0.788 nan 8.310 nan 0.000 0.462 241 S N 3.201 118.865 115.700 -0.061 0.000 3.544 241 S HA 0.232 4.685 4.470 -0.027 0.000 0.227 241 S C 0.673 175.257 174.600 -0.028 0.000 1.387 241 S CA -0.281 57.896 58.200 -0.037 0.000 1.182 241 S CB 0.035 63.215 63.200 -0.033 0.000 1.243 241 S HN 0.488 nan 8.310 nan 0.000 0.467 242 S N -0.430 115.255 115.700 -0.025 0.000 2.583 242 S HA 0.133 4.587 4.470 -0.027 0.000 0.264 242 S C 0.833 175.420 174.600 -0.021 0.000 1.008 242 S CA 0.122 58.309 58.200 -0.022 0.000 1.435 242 S CB 0.069 63.256 63.200 -0.023 0.000 1.236 242 S HN 0.391 nan 8.310 nan 0.000 0.669 243 V N 1.378 121.285 119.914 -0.012 0.000 3.506 243 V HA 0.312 4.415 4.120 -0.027 0.000 0.263 243 V C 1.651 177.758 176.094 0.021 0.000 1.203 243 V CA 0.644 62.944 62.300 -0.000 0.000 1.133 243 V CB -0.744 31.101 31.823 0.036 0.000 0.802 243 V HN 0.640 nan 8.190 nan 0.000 0.459 244 G N 0.695 109.511 108.800 0.026 0.000 2.393 244 G HA2 0.078 4.022 3.960 -0.027 0.000 0.299 244 G HA3 0.078 4.022 3.960 -0.027 0.000 0.299 244 G C 0.422 175.405 174.900 0.139 0.000 0.990 244 G CA 0.780 45.910 45.100 0.051 0.000 1.118 244 G HN 1.225 nan 8.290 nan 0.000 0.513 245 G N -1.513 107.377 108.800 0.149 0.000 2.364 245 G HA2 0.487 4.430 3.960 -0.027 0.000 0.286 245 G HA3 0.487 4.430 3.960 -0.027 0.000 0.286 245 G C -1.157 173.751 174.900 0.012 0.000 1.241 245 G CA -0.774 44.431 45.100 0.174 0.000 0.887 245 G HN 0.439 nan 8.290 nan 0.000 0.484 246 Y N 0.785 121.018 120.300 -0.112 0.000 2.350 246 Y HA 0.481 5.016 4.550 -0.026 0.000 0.340 246 Y C 0.938 176.549 175.900 -0.481 0.000 1.006 246 Y CA -0.088 57.780 58.100 -0.387 0.000 1.166 246 Y CB 1.500 39.534 38.460 -0.711 0.000 1.168 246 Y HN 0.490 nan 8.280 nan 0.000 0.502 247 V N 2.253 122.028 119.914 -0.232 0.000 2.919 247 V HA 0.792 4.895 4.120 -0.027 0.000 0.316 247 V C -0.935 175.079 176.094 -0.133 0.000 1.077 247 V CA -1.256 60.943 62.300 -0.168 0.000 0.977 247 V CB 1.904 33.672 31.823 -0.091 0.000 1.039 247 V HN 0.538 nan 8.190 nan 0.000 0.441 248 F N 0.181 119.995 119.950 -0.228 0.000 2.601 248 F HA 0.999 5.511 4.527 -0.025 0.000 0.309 248 F C -3.143 172.654 175.800 -0.005 0.000 1.089 248 F CA -3.182 54.755 58.000 -0.105 0.000 0.940 248 F CB 1.187 40.169 39.000 -0.030 0.000 1.273 248 F HN 0.379 nan 8.300 nan 0.000 0.450 249 P HA 0.154 nan 4.420 nan 0.000 0.275 249 P C 0.333 177.583 177.300 -0.082 0.000 1.228 249 P CA -0.351 62.682 63.100 -0.112 0.000 0.786 249 P CB 1.150 32.847 31.700 -0.006 0.000 0.927 250 c N 0.759 119.273 118.600 -0.143 0.000 2.410 250 c HA -0.099 4.454 4.570 -0.027 0.000 0.281 250 c C 2.469 176.633 174.090 0.124 0.000 1.318 250 c CA 1.564 57.865 56.329 -0.046 0.000 1.776 250 c CB -1.732 40.750 42.510 -0.047 0.000 1.942 250 c HN 0.592 nan 8.230 nan 0.000 0.508 251 S N 0.698 116.461 115.700 0.105 0.000 2.522 251 S HA 0.227 4.681 4.470 -0.027 0.000 0.227 251 S C 0.945 175.634 174.600 0.148 0.000 0.986 251 S CA 0.436 58.702 58.200 0.111 0.000 0.929 251 S CB -0.219 63.025 63.200 0.073 0.000 0.769 251 S HN 0.673 nan 8.310 nan 0.000 0.529 252 A N 2.437 125.389 122.820 0.220 0.000 2.386 252 A HA 0.466 4.769 4.320 -0.027 0.000 0.248 252 A C 0.510 178.217 177.584 0.206 0.000 1.082 252 A CA -0.380 51.794 52.037 0.228 0.000 0.789 252 A CB 0.030 19.232 19.000 0.337 0.000 1.025 252 A HN 0.295 nan 8.150 nan 0.000 0.490 253 T N 1.946 116.575 114.554 0.126 0.000 2.728 253 T HA 0.424 4.757 4.350 -0.027 0.000 0.296 253 T C -0.253 174.468 174.700 0.035 0.000 0.940 253 T CA -0.524 61.625 62.100 0.081 0.000 1.013 253 T CB 0.384 69.283 68.868 0.051 0.000 0.912 253 T HN 0.314 nan 8.240 nan 0.000 0.484 254 L N 6.376 127.610 121.223 0.018 0.000 2.315 254 L HA 0.372 4.695 4.340 -0.027 0.000 0.283 254 L C -1.873 174.973 176.870 -0.040 0.000 1.089 254 L CA -2.244 52.562 54.840 -0.056 0.000 0.833 254 L CB 0.023 42.051 42.059 -0.052 0.000 1.170 254 L HN 0.477 nan 8.230 nan 0.000 0.442 255 P HA 0.274 nan 4.420 nan 0.000 0.276 255 P C -0.740 176.604 177.300 0.073 0.000 1.252 255 P CA -0.661 62.416 63.100 -0.038 0.000 0.802 255 P CB 0.697 32.338 31.700 -0.099 0.000 1.035 256 S N 0.355 116.068 115.700 0.021 0.000 2.592 256 S HA 0.407 4.861 4.470 -0.027 0.000 0.271 256 S C -0.555 174.071 174.600 0.044 0.000 1.326 256 S CA -0.389 57.809 58.200 -0.003 0.000 1.024 256 S CB -0.115 63.033 63.200 -0.087 0.000 0.921 256 S HN 0.302 nan 8.310 nan 0.000 0.527 257 F N 1.575 121.471 119.950 -0.089 0.000 2.444 257 F HA 0.446 4.959 4.527 -0.024 0.000 0.342 257 F C 0.019 175.814 175.800 -0.008 0.000 1.121 257 F CA -0.460 57.490 58.000 -0.083 0.000 0.997 257 F CB 1.658 40.496 39.000 -0.269 0.000 1.130 257 F HN 0.669 nan 8.300 nan 0.000 0.454 258 T N 7.876 122.051 114.554 -0.633 0.000 2.753 258 T HA 0.390 4.724 4.350 -0.027 0.000 0.297 258 T C -0.731 173.886 174.700 -0.138 0.000 0.981 258 T CA -0.195 61.718 62.100 -0.312 0.000 0.956 258 T CB -0.277 68.472 68.868 -0.199 0.000 0.936 258 T HN 0.383 nan 8.240 nan 0.000 0.463 259 F N 0.346 120.319 119.950 0.039 0.000 2.480 259 F HA 0.776 5.291 4.527 -0.020 0.000 0.329 259 F C 0.624 176.552 175.800 0.213 0.000 1.091 259 F CA -1.635 56.499 58.000 0.223 0.000 0.972 259 F CB 0.645 39.909 39.000 0.440 0.000 1.150 259 F HN 0.562 nan 8.300 nan 0.000 0.467 260 G N 2.250 111.390 108.800 0.567 0.000 2.254 260 G HA2 0.378 4.321 3.960 -0.027 0.000 0.253 260 G HA3 0.378 4.321 3.960 -0.027 0.000 0.253 260 G C -0.868 174.265 174.900 0.388 0.000 1.246 260 G CA -0.372 44.988 45.100 0.434 0.000 0.946 260 G HN 0.703 nan 8.290 nan 0.000 0.474 261 V N 4.288 124.306 119.914 0.173 0.000 2.284 261 V HA 0.601 4.705 4.120 -0.027 0.000 0.274 261 V C 1.251 177.407 176.094 0.103 0.000 1.023 261 V CA 0.389 62.772 62.300 0.138 0.000 0.808 261 V CB 0.035 31.799 31.823 -0.098 0.000 1.035 261 V HN 1.484 nan 8.190 nan 0.000 0.445 262 G N 4.796 113.693 108.800 0.161 0.000 2.665 262 G HA2 -0.397 3.547 3.960 -0.027 0.000 0.326 262 G HA3 -0.397 3.547 3.960 -0.027 0.000 0.326 262 G C 1.289 176.213 174.900 0.039 0.000 1.231 262 G CA 1.144 46.304 45.100 0.100 0.000 0.992 262 G HN 1.294 nan 8.290 nan 0.000 0.549 263 S N 0.914 116.609 115.700 -0.009 0.000 2.548 263 S HA 0.601 5.054 4.470 -0.027 0.000 0.215 263 S C 1.339 175.869 174.600 -0.117 0.000 0.976 263 S CA 1.160 59.318 58.200 -0.071 0.000 0.908 263 S CB -0.393 62.774 63.200 -0.055 0.000 0.781 263 S HN 1.965 nan 8.310 nan 0.000 0.519 264 A N 1.711 124.475 122.820 -0.093 0.000 2.366 264 A HA 0.664 4.968 4.320 -0.027 0.000 0.249 264 A C 0.164 177.646 177.584 -0.170 0.000 1.084 264 A CA -0.476 51.485 52.037 -0.128 0.000 0.794 264 A CB 0.370 19.307 19.000 -0.105 0.000 1.034 264 A HN 0.611 nan 8.150 nan 0.000 0.491 265 R N 0.714 121.091 120.500 -0.204 0.000 2.532 265 R HA 0.463 4.787 4.340 -0.027 0.000 0.297 265 R C -1.434 174.678 176.300 -0.314 0.000 0.984 265 R CA -0.438 55.520 56.100 -0.236 0.000 0.884 265 R CB 1.656 31.828 30.300 -0.213 0.000 1.182 265 R HN 0.639 nan 8.270 nan 0.000 0.442 266 I N 3.603 123.855 120.570 -0.530 0.000 2.371 266 I HA 0.223 4.377 4.170 -0.027 0.000 0.282 266 I C 0.092 175.865 176.117 -0.574 0.000 1.031 266 I CA -0.927 59.976 61.300 -0.663 0.000 1.180 266 I CB 1.649 38.939 38.000 -1.182 0.000 1.336 266 I HN 0.240 nan 8.210 nan 0.000 0.467 267 V N 7.514 127.232 119.914 -0.326 0.000 2.427 267 V HA 0.173 4.276 4.120 -0.027 0.000 0.268 267 V C 0.494 176.454 176.094 -0.224 0.000 1.046 267 V CA -0.048 62.113 62.300 -0.232 0.000 0.970 267 V CB 1.052 32.756 31.823 -0.198 0.000 1.001 267 V HN 0.464 nan 8.190 nan 0.000 0.476 268 I N 9.447 129.939 120.570 -0.131 0.000 2.281 268 I HA 0.260 4.413 4.170 -0.027 0.000 0.293 268 I C -1.983 173.929 176.117 -0.341 0.000 1.085 268 I CA -1.734 59.441 61.300 -0.209 0.000 1.257 268 I CB 0.958 38.987 38.000 0.048 0.000 1.430 268 I HN 0.448 nan 8.210 nan 0.000 0.489 269 P HA 0.040 nan 4.420 nan 0.000 0.269 269 P C 1.182 178.326 177.300 -0.261 0.000 1.215 269 P CA -0.108 62.736 63.100 -0.426 0.000 0.780 269 P CB 0.801 32.207 31.700 -0.490 0.000 0.898 270 G N 1.854 110.585 108.800 -0.115 0.000 2.596 270 G HA2 -0.332 3.611 3.960 -0.027 0.000 0.223 270 G HA3 -0.332 3.611 3.960 -0.027 0.000 0.223 270 G C 1.227 176.144 174.900 0.028 0.000 1.120 270 G CA 0.917 46.002 45.100 -0.025 0.000 0.752 270 G HN 0.421 nan 8.290 nan 0.000 0.596 271 D N -0.797 119.625 120.400 0.037 0.000 2.178 271 D HA -0.056 4.568 4.640 -0.027 0.000 0.201 271 D C 1.976 178.394 176.300 0.197 0.000 0.980 271 D CA 0.525 54.602 54.000 0.128 0.000 0.842 271 D CB -0.127 40.728 40.800 0.091 0.000 0.948 271 D HN 0.400 nan 8.370 nan 0.000 0.472 272 Y N -0.154 120.026 120.300 -0.200 0.000 2.516 272 Y HA 0.119 4.654 4.550 -0.024 0.000 0.291 272 Y C 1.994 177.994 175.900 0.166 0.000 1.131 272 Y CA 0.006 58.054 58.100 -0.086 0.000 1.281 272 Y CB -0.322 38.070 38.460 -0.114 0.000 1.013 272 Y HN -0.002 nan 8.280 nan 0.000 0.554 273 I N -0.447 120.296 120.570 0.290 0.000 3.793 273 I HA -0.033 4.120 4.170 -0.027 0.000 0.315 273 I C 0.201 176.572 176.117 0.424 0.000 1.275 273 I CA 0.379 61.848 61.300 0.282 0.000 1.214 273 I CB 0.076 38.076 38.000 -0.000 0.000 1.018 273 I HN -0.087 nan 8.210 nan 0.000 0.439 274 D N 0.209 120.831 120.400 0.370 0.000 2.396 274 D HA 0.108 4.732 4.640 -0.027 0.000 0.225 274 D C -0.006 176.453 176.300 0.264 0.000 1.121 274 D CA -0.352 53.935 54.000 0.479 0.000 0.853 274 D CB 0.504 41.554 40.800 0.416 0.000 1.043 274 D HN -0.011 nan 8.370 nan 0.000 0.500 275 F N 2.673 122.843 119.950 0.366 0.000 2.713 275 F HA 0.372 4.882 4.527 -0.028 0.000 0.294 275 F C 1.557 177.531 175.800 0.291 0.000 1.152 275 F CA 0.461 58.657 58.000 0.327 0.000 1.385 275 F CB 0.123 39.361 39.000 0.395 0.000 0.981 275 F HN 0.627 nan 8.300 nan 0.000 0.514 276 G N 1.234 110.191 108.800 0.260 0.000 2.855 276 G HA2 -0.205 3.739 3.960 -0.027 0.000 0.352 276 G HA3 -0.205 3.739 3.960 -0.027 0.000 0.352 276 G C -2.921 172.059 174.900 0.134 0.000 1.415 276 G CA -1.361 43.831 45.100 0.154 0.000 0.871 276 G HN 0.036 nan 8.290 nan 0.000 0.543 277 P HA 0.329 nan 4.420 nan 0.000 0.275 277 P C 1.488 178.823 177.300 0.057 0.000 1.227 277 P CA 0.079 63.195 63.100 0.026 0.000 0.781 277 P CB 0.412 32.111 31.700 -0.001 0.000 0.906 278 I N -0.735 119.864 120.570 0.048 0.000 2.208 278 I HA -0.133 4.020 4.170 -0.027 0.000 0.245 278 I C 0.578 176.691 176.117 -0.007 0.000 1.097 278 I CA 1.608 62.930 61.300 0.038 0.000 1.363 278 I CB -0.427 37.595 38.000 0.037 0.000 1.051 278 I HN 0.084 nan 8.210 nan 0.000 0.413 279 S N -0.512 115.184 115.700 -0.008 0.000 2.667 279 S HA 0.475 4.928 4.470 -0.027 0.000 0.292 279 S C -0.289 174.306 174.600 -0.009 0.000 1.126 279 S CA -0.648 57.544 58.200 -0.014 0.000 0.881 279 S CB 1.935 65.124 63.200 -0.019 0.000 1.132 279 S HN 0.284 nan 8.310 nan 0.000 0.492 280 T N 1.530 116.078 114.554 -0.010 0.000 2.851 280 T HA 0.497 4.831 4.350 -0.027 0.000 0.298 280 T C 1.256 175.950 174.700 -0.010 0.000 0.977 280 T CA 0.728 62.823 62.100 -0.008 0.000 1.126 280 T CB 0.630 69.492 68.868 -0.009 0.000 0.916 280 T HN 1.121 nan 8.240 nan 0.000 0.529 281 G N 2.489 111.284 108.800 -0.009 0.000 2.213 281 G HA2 -0.275 3.669 3.960 -0.027 0.000 0.236 281 G HA3 -0.275 3.669 3.960 -0.027 0.000 0.236 281 G C 0.289 175.182 174.900 -0.013 0.000 0.991 281 G CA -0.154 44.940 45.100 -0.010 0.000 0.629 281 G HN 1.158 nan 8.290 nan 0.000 0.517 282 S N -1.140 114.501 115.700 -0.098 0.000 3.600 282 S HA -0.145 4.309 4.470 -0.027 0.000 0.857 282 S C 0.301 174.778 174.600 -0.204 0.000 1.227 282 S CA 0.725 58.830 58.200 -0.157 0.000 0.840 282 S CB -0.613 62.524 63.200 -0.105 0.000 0.781 282 S HN 1.527 nan 8.310 nan 0.000 0.284 283 c N 4.226 122.562 118.600 -0.441 0.000 2.561 283 c HA 0.714 5.268 4.570 -0.027 0.000 0.319 283 c C 0.021 173.932 174.090 -0.299 0.000 1.198 283 c CA -0.690 55.372 56.329 -0.444 0.000 1.665 283 c CB 0.933 42.900 42.510 -0.906 0.000 2.258 283 c HN 0.783 nan 8.230 nan 0.000 0.493 284 F N 2.292 122.245 119.950 0.004 0.000 2.420 284 F HA 0.551 5.062 4.527 -0.026 0.000 0.352 284 F C 0.728 176.849 175.800 0.535 0.000 1.108 284 F CA -0.214 57.908 58.000 0.204 0.000 1.162 284 F CB 0.685 39.801 39.000 0.194 0.000 1.118 284 F HN 0.667 nan 8.300 nan 0.000 0.510 285 G N 2.864 111.496 108.800 -0.280 0.000 2.420 285 G HA2 0.419 4.363 3.960 -0.027 0.000 0.284 285 G HA3 0.419 4.363 3.960 -0.027 0.000 0.284 285 G C 0.668 175.499 174.900 -0.115 0.000 1.177 285 G CA -0.293 44.934 45.100 0.211 0.000 0.841 285 G HN 0.990 nan 8.290 nan 0.000 0.527 286 G N 0.404 109.272 108.800 0.113 0.000 3.088 286 G HA2 0.203 4.147 3.960 -0.027 0.000 0.217 286 G HA3 0.203 4.147 3.960 -0.027 0.000 0.217 286 G C 0.512 175.203 174.900 -0.348 0.000 1.159 286 G CA -0.204 44.773 45.100 -0.205 0.000 0.760 286 G HN 0.541 nan 8.290 nan 0.000 0.550 287 I N 1.709 122.098 120.570 -0.302 0.000 2.307 287 I HA 0.331 4.484 4.170 -0.027 0.000 0.289 287 I C -0.668 175.320 176.117 -0.216 0.000 1.021 287 I CA -0.470 60.534 61.300 -0.494 0.000 1.224 287 I CB 1.281 38.727 38.000 -0.922 0.000 1.376 287 I HN -0.012 nan 8.210 nan 0.000 0.470 288 Q N 3.873 123.476 119.800 -0.330 0.000 2.451 288 Q HA 0.445 4.768 4.340 -0.027 0.000 0.281 288 Q C -0.479 175.510 176.000 -0.017 0.000 1.099 288 Q CA -0.699 55.052 55.803 -0.087 0.000 0.806 288 Q CB 2.445 31.198 28.738 0.025 0.000 1.419 288 Q HN 0.596 nan 8.270 nan 0.000 0.427 295 A N 1.916 124.759 122.820 0.038 0.000 1.948 295 A HA 0.263 4.567 4.320 -0.027 0.000 0.220 295 A C 2.057 179.653 177.584 0.020 0.000 1.177 295 A CA 1.981 54.035 52.037 0.028 0.000 0.636 295 A CB -1.401 17.622 19.000 0.039 0.000 0.815 295 A HN 1.220 nan 8.150 nan 0.000 0.449 296 G N -0.790 108.021 108.800 0.019 0.000 3.042 296 G HA2 0.316 4.259 3.960 -0.027 0.000 0.212 296 G HA3 0.316 4.259 3.960 -0.027 0.000 0.212 296 G C 1.059 175.950 174.900 -0.015 0.000 1.166 296 G CA 0.702 45.806 45.100 0.007 0.000 0.767 296 G HN 0.743 nan 8.290 nan 0.000 0.546 297 I N -4.464 116.088 120.570 -0.030 0.000 4.327 297 I HA 0.425 4.578 4.170 -0.027 0.000 0.331 297 I C 1.577 177.682 176.117 -0.020 0.000 1.348 297 I CA 0.249 61.521 61.300 -0.047 0.000 1.152 297 I CB 0.539 38.475 38.000 -0.107 0.000 1.151 297 I HN 0.077 nan 8.210 nan 0.000 0.410 298 G N 2.441 111.237 108.800 -0.007 0.000 2.205 298 G HA2 -0.255 3.689 3.960 -0.027 0.000 0.261 298 G HA3 -0.255 3.689 3.960 -0.027 0.000 0.261 298 G C 0.096 175.004 174.900 0.013 0.000 0.980 298 G CA 0.587 45.693 45.100 0.009 0.000 0.632 298 G HN 0.464 nan 8.290 nan 0.000 0.533 299 I N 0.230 120.799 120.570 -0.003 0.000 2.802 299 I HA 0.334 4.487 4.170 -0.027 0.000 0.298 299 I C -1.000 175.110 176.117 -0.010 0.000 1.176 299 I CA -1.004 60.297 61.300 0.001 0.000 1.025 299 I CB 1.995 39.997 38.000 0.004 0.000 1.243 299 I HN 0.132 nan 8.210 nan 0.000 0.424 300 N N 6.437 125.139 118.700 0.004 0.000 2.455 300 N HA 0.515 5.239 4.740 -0.027 0.000 0.280 300 N C -1.100 174.440 175.510 0.051 0.000 1.055 300 N CA -0.324 52.724 53.050 -0.002 0.000 0.961 300 N CB 1.366 39.838 38.487 -0.024 0.000 1.121 300 N HN 0.307 nan 8.380 nan 0.000 0.476 301 I N 2.579 123.175 120.570 0.042 0.000 2.418 301 I HA 0.256 4.410 4.170 -0.027 0.000 0.287 301 I C -0.781 175.328 176.117 -0.013 0.000 1.008 301 I CA -0.657 60.722 61.300 0.131 0.000 1.104 301 I CB 1.089 39.198 38.000 0.181 0.000 1.264 301 I HN 0.393 nan 8.210 nan 0.000 0.438 302 F N 4.842 124.843 119.950 0.085 0.000 2.509 302 F HA 0.328 4.837 4.527 -0.030 0.000 0.350 302 F C 1.379 177.266 175.800 0.146 0.000 1.220 302 F CA -0.258 57.793 58.000 0.084 0.000 1.151 302 F CB 0.490 39.589 39.000 0.165 0.000 1.379 302 F HN 0.541 nan 8.300 nan 0.000 0.610 303 G N 1.510 110.419 108.800 0.181 0.000 2.504 303 G HA2 0.010 3.953 3.960 -0.027 0.000 0.257 303 G HA3 0.010 3.953 3.960 -0.027 0.000 0.257 303 G C 0.527 175.546 174.900 0.198 0.000 1.451 303 G CA -0.337 44.877 45.100 0.190 0.000 1.059 303 G HN 0.408 nan 8.290 nan 0.000 0.550 304 D N -1.202 119.323 120.400 0.208 0.000 2.234 304 D HA -0.064 4.560 4.640 -0.027 0.000 0.205 304 D C 2.707 179.181 176.300 0.290 0.000 0.962 304 D CA 0.290 54.443 54.000 0.255 0.000 0.855 304 D CB -0.080 40.941 40.800 0.370 0.000 0.951 304 D HN 0.051 nan 8.370 nan 0.000 0.500 305 V N 1.004 121.074 119.914 0.261 0.000 2.392 305 V HA -0.229 3.875 4.120 -0.027 0.000 0.249 305 V C 2.266 178.537 176.094 0.296 0.000 1.059 305 V CA 2.052 64.525 62.300 0.288 0.000 1.051 305 V CB -0.461 31.435 31.823 0.122 0.000 0.658 305 V HN 0.234 nan 8.190 nan 0.000 0.455 306 A N -1.510 121.460 122.820 0.249 0.000 2.085 306 A HA 0.260 4.564 4.320 -0.027 0.000 0.208 306 A C 2.014 179.865 177.584 0.445 0.000 1.191 306 A CA 0.241 52.495 52.037 0.361 0.000 0.799 306 A CB -0.063 19.064 19.000 0.212 0.000 0.877 306 A HN 0.429 nan 8.150 nan 0.000 0.473 307 L N 0.321 121.754 121.223 0.351 0.000 2.131 307 L HA -0.079 4.244 4.340 -0.027 0.000 0.206 307 L C 2.402 179.398 176.870 0.209 0.000 1.087 307 L CA 1.550 56.568 54.840 0.296 0.000 0.767 307 L CB -0.272 41.917 42.059 0.216 0.000 0.917 307 L HN 0.521 nan 8.230 nan 0.000 0.441 308 K N 0.709 121.240 120.400 0.219 0.000 2.525 308 K HA 0.026 4.329 4.320 -0.027 0.000 0.192 308 K C 1.482 178.285 176.600 0.338 0.000 1.029 308 K CA 0.908 57.318 56.287 0.206 0.000 1.029 308 K CB 0.112 32.721 32.500 0.182 0.000 0.814 308 K HN 0.177 nan 8.250 nan 0.000 0.503 309 A N 0.787 123.816 122.820 0.347 0.000 2.195 309 A HA 0.404 4.708 4.320 -0.027 0.000 0.210 309 A C 0.879 178.553 177.584 0.150 0.000 1.165 309 A CA 0.378 52.556 52.037 0.236 0.000 0.806 309 A CB 0.075 19.153 19.000 0.130 0.000 0.847 309 A HN 0.471 nan 8.150 nan 0.000 0.482 310 A N -1.380 121.551 122.820 0.186 0.000 2.479 310 A HA 0.652 4.955 4.320 -0.027 0.000 0.296 310 A C -1.006 176.677 177.584 0.165 0.000 1.121 310 A CA -0.610 51.526 52.037 0.164 0.000 0.743 310 A CB 0.546 19.713 19.000 0.279 0.000 1.323 310 A HN 0.518 nan 8.150 nan 0.000 0.415 311 F N 1.959 121.867 119.950 -0.069 0.000 2.421 311 F HA 0.535 5.046 4.527 -0.026 0.000 0.358 311 F C -0.462 175.124 175.800 -0.357 0.000 1.115 311 F CA -0.143 57.755 58.000 -0.170 0.000 1.160 311 F CB 0.840 39.774 39.000 -0.110 0.000 1.123 311 F HN 0.271 nan 8.300 nan 0.000 0.508 312 V N 7.467 126.934 119.914 -0.744 0.000 2.370 312 V HA 0.350 4.454 4.120 -0.027 0.000 0.283 312 V C -0.399 174.974 176.094 -1.202 0.000 1.023 312 V CA -0.853 60.849 62.300 -0.997 0.000 0.857 312 V CB 1.212 32.489 31.823 -0.911 0.000 0.985 312 V HN 0.545 nan 8.190 nan 0.000 0.443 313 V N 5.939 125.132 119.914 -1.202 0.000 2.357 313 V HA 0.464 4.567 4.120 -0.027 0.000 0.284 313 V C -0.697 174.739 176.094 -1.097 0.000 1.018 313 V CA -0.309 61.433 62.300 -0.930 0.000 0.841 313 V CB 1.337 32.840 31.823 -0.533 0.000 0.991 313 V HN 0.719 nan 8.190 nan 0.000 0.437 314 F N 4.239 123.489 119.950 -1.167 0.000 2.309 314 F HA 0.371 4.882 4.527 -0.027 0.000 0.366 314 F C 0.905 176.249 175.800 -0.760 0.000 1.104 314 F CA -0.581 56.550 58.000 -1.448 0.000 1.179 314 F CB 0.348 37.778 39.000 -2.616 0.000 1.437 314 F HN 0.384 nan 8.300 nan 0.000 0.528 315 N N 2.285 120.911 118.700 -0.124 0.000 2.406 315 N HA 0.048 4.772 4.740 -0.027 0.000 0.265 315 N C 0.835 176.625 175.510 0.467 0.000 1.203 315 N CA 0.185 53.332 53.050 0.161 0.000 0.945 315 N CB 1.247 39.811 38.487 0.128 0.000 1.165 315 N HN 0.818 nan 8.380 nan 0.000 0.485 316 G N 1.983 111.116 108.800 0.555 0.000 3.591 316 G HA2 0.330 4.273 3.960 -0.027 0.000 0.282 316 G HA3 0.330 4.273 3.960 -0.027 0.000 0.282 316 G C 0.668 175.859 174.900 0.485 0.000 1.238 316 G CA -0.213 45.352 45.100 0.776 0.000 0.993 316 G HN 0.680 nan 8.290 nan 0.000 0.542 317 A N -0.193 122.826 122.820 0.333 0.000 2.325 317 A HA 0.451 4.754 4.320 -0.027 0.000 0.260 317 A C 1.594 179.274 177.584 0.160 0.000 1.133 317 A CA 0.302 52.457 52.037 0.197 0.000 0.801 317 A CB 0.008 19.083 19.000 0.126 0.000 1.092 317 A HN 0.190 nan 8.150 nan 0.000 0.504 318 T N 1.491 116.103 114.554 0.096 0.000 3.570 318 T HA 0.267 4.601 4.350 -0.027 0.000 0.258 318 T C -2.162 172.564 174.700 0.044 0.000 1.178 318 T CA 0.581 62.718 62.100 0.062 0.000 1.002 318 T CB -1.265 67.625 68.868 0.037 0.000 0.993 318 T HN 0.583 nan 8.240 nan 0.000 0.567 319 P HA 0.360 nan 4.420 nan 0.000 0.385 319 P C -1.292 176.153 177.300 0.241 0.000 1.569 319 P CA -0.565 62.680 63.100 0.243 0.000 1.459 319 P CB 1.997 33.871 31.700 0.290 0.000 2.715 320 T N -0.683 114.030 114.554 0.266 0.000 2.916 320 T HA 0.799 5.132 4.350 -0.027 0.000 0.292 320 T C -0.893 173.921 174.700 0.190 0.000 1.064 320 T CA -0.876 61.351 62.100 0.211 0.000 1.011 320 T CB 1.438 70.370 68.868 0.106 0.000 1.152 320 T HN 0.173 nan 8.240 nan 0.000 0.510 321 L N 1.314 122.571 121.223 0.058 0.000 2.333 321 L HA 0.751 5.074 4.340 -0.027 0.000 0.280 321 L C 0.310 176.935 176.870 -0.408 0.000 1.004 321 L CA -0.008 54.621 54.840 -0.352 0.000 0.820 321 L CB 1.467 43.251 42.059 -0.458 0.000 1.247 321 L HN 1.120 nan 8.230 nan 0.000 0.416 322 G N 3.130 111.499 108.800 -0.718 0.000 2.461 322 G HA2 0.630 4.573 3.960 -0.027 0.000 0.323 322 G HA3 0.630 4.573 3.960 -0.027 0.000 0.323 322 G C -1.506 172.779 174.900 -1.025 0.000 1.229 322 G CA -0.267 44.307 45.100 -0.876 0.000 0.941 322 G HN 0.272 nan 8.290 nan 0.000 0.477 323 F N 1.028 120.631 119.950 -0.579 0.000 2.507 323 F HA 0.719 5.229 4.527 -0.028 0.000 0.325 323 F C 0.577 176.158 175.800 -0.365 0.000 1.116 323 F CA -0.517 57.227 58.000 -0.426 0.000 0.930 323 F CB 2.547 41.343 39.000 -0.340 0.000 1.146 323 F HN 0.685 nan 8.300 nan 0.000 0.447 324 A N 1.370 124.124 122.820 -0.110 0.000 2.387 324 A HA 0.766 5.070 4.320 -0.027 0.000 0.298 324 A C -0.560 177.014 177.584 -0.016 0.000 1.165 324 A CA -0.752 51.206 52.037 -0.133 0.000 0.814 324 A CB 1.430 20.237 19.000 -0.321 0.000 1.357 324 A HN 0.610 nan 8.150 nan 0.000 0.443 325 S N -0.539 115.151 115.700 -0.016 0.000 2.586 325 S HA 0.575 5.028 4.470 -0.027 0.000 0.274 325 S C -0.137 174.481 174.600 0.029 0.000 1.281 325 S CA -0.313 57.879 58.200 -0.013 0.000 1.035 325 S CB 0.142 63.311 63.200 -0.052 0.000 0.962 325 S HN 0.687 nan 8.310 nan 0.000 0.512 326 K N 0.000 120.416 120.400 0.027 0.000 2.780 326 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 326 K CA 0.000 56.302 56.287 0.025 0.000 0.838 326 K CB 0.000 32.537 32.500 0.062 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543