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 3prc_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VRGGTLIGGD LFDFWVGPYF VGFFGVSAIF FIFLGVSLIG DATA SEQUENCE YAASQGPTWD PFAISINPPD LKYGLGAAPL LEGGFWQAIT VCALGAFISW DATA SEQUENCE MLREVEISRK LGIGWHVPLA FCVPIFMFCV LQVFRPLLLG SWGHAFPYGI DATA SEQUENCE LSHLDWVNNF GYQYLNWHYN PGHMSSVSFL FVNAMALGLH GGLILSVANP DATA SEQUENCE GDGDKVKTAE HENQYFRDVV GYSIGALSIH RLGLFLASNI FLTGAFGTIA DATA SEQUENCE SGPFWTRGWP EWWGWWLDIP FWS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.515 177.584 -0.116 0.000 1.274 1 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 1 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 2 L N 1.489 122.632 121.223 -0.132 0.000 2.329 2 L HA 0.586 4.926 4.340 -0.000 0.000 0.279 2 L C 0.158 176.897 176.870 -0.219 0.000 1.014 2 L CA -0.449 54.280 54.840 -0.184 0.000 0.814 2 L CB 1.447 43.403 42.059 -0.173 0.000 1.257 2 L HN 0.384 nan 8.230 nan 0.000 0.424 3 L N 1.543 122.572 121.223 -0.323 0.000 2.516 3 L HA -0.041 4.298 4.340 -0.000 0.000 0.288 3 L C 1.669 178.288 176.870 -0.418 0.000 1.246 3 L CA 0.430 54.983 54.840 -0.480 0.000 0.844 3 L CB 0.586 42.093 42.059 -0.919 0.000 1.106 3 L HN 0.966 nan 8.230 nan 0.000 0.509 4 S N 1.438 116.946 115.700 -0.319 0.000 2.419 4 S HA -0.222 4.248 4.470 -0.000 0.000 0.235 4 S C 1.142 175.742 174.600 -0.000 0.000 1.019 4 S CA 1.517 59.655 58.200 -0.103 0.000 0.982 4 S CB -0.454 62.754 63.200 0.014 0.000 0.789 4 S HN 0.656 nan 8.310 nan 0.000 0.490 5 F N 0.237 120.207 119.950 0.034 0.000 2.678 5 F HA 0.580 5.107 4.527 -0.000 0.000 0.305 5 F C 1.715 177.608 175.800 0.154 0.000 1.090 5 F CA -0.657 57.393 58.000 0.083 0.000 1.272 5 F CB -0.308 38.766 39.000 0.122 0.000 1.060 5 F HN 0.205 nan 8.300 nan 0.000 0.576 6 E N 1.242 121.444 120.200 0.004 0.000 2.112 6 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 6 E C 2.239 178.905 176.600 0.109 0.000 0.979 6 E CA 0.574 57.015 56.400 0.068 0.000 0.814 6 E CB 0.032 29.603 29.700 -0.214 0.000 0.762 6 E HN 0.241 nan 8.360 nan 0.000 0.460 7 R N 1.721 122.216 120.500 -0.009 0.000 2.103 7 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 7 R C 2.148 178.421 176.300 -0.045 0.000 1.142 7 R CA 2.359 58.423 56.100 -0.059 0.000 0.960 7 R CB -0.325 29.939 30.300 -0.059 0.000 0.858 7 R HN 0.201 nan 8.270 nan 0.000 0.439 8 K N -1.625 118.733 120.400 -0.069 0.000 2.360 8 K HA -0.172 4.148 4.320 -0.000 0.000 0.201 8 K C 1.004 177.471 176.600 -0.221 0.000 1.046 8 K CA 1.537 57.712 56.287 -0.186 0.000 0.945 8 K CB -0.220 32.099 32.500 -0.303 0.000 0.750 8 K HN 0.298 nan 8.250 nan 0.000 0.464 9 Y N 1.128 121.436 120.300 0.013 0.000 2.478 9 Y HA 0.208 4.758 4.550 -0.000 0.000 0.261 9 Y C 0.764 176.687 175.900 0.038 0.000 1.127 9 Y CA -0.305 57.818 58.100 0.037 0.000 1.288 9 Y CB 0.465 38.962 38.460 0.062 0.000 1.084 9 Y HN -0.143 nan 8.280 nan 0.000 0.530 10 R N 1.940 122.484 120.500 0.074 0.000 4.556 10 R HA 0.162 4.502 4.340 -0.000 0.000 0.197 10 R C -0.314 176.105 176.300 0.199 0.000 1.791 10 R CA -0.131 55.944 56.100 -0.042 0.000 1.526 10 R CB -0.576 29.433 30.300 -0.485 0.000 1.410 10 R HN 0.076 nan 8.270 nan 0.000 0.826 11 V N -1.471 118.610 119.914 0.278 0.000 3.109 11 V HA 0.498 4.618 4.120 -0.000 0.000 0.317 11 V C 0.472 176.724 176.094 0.264 0.000 1.074 11 V CA -1.302 61.130 62.300 0.221 0.000 1.033 11 V CB 1.450 33.356 31.823 0.138 0.000 1.111 11 V HN 0.465 nan 8.190 nan 0.000 0.458 12 R N 1.171 121.785 120.500 0.190 0.000 2.531 12 R HA 0.801 5.141 4.340 -0.000 0.000 0.273 12 R C 0.243 176.607 176.300 0.107 0.000 1.070 12 R CA 0.248 56.444 56.100 0.160 0.000 1.112 12 R CB 0.712 31.093 30.300 0.136 0.000 1.049 12 R HN 2.079 nan 8.270 nan 0.000 0.508 13 G N -1.037 107.813 108.800 0.082 0.000 2.440 13 G HA2 0.330 4.290 3.960 -0.000 0.000 0.684 13 G HA3 0.330 4.290 3.960 -0.000 0.000 0.684 13 G C 0.333 175.250 174.900 0.027 0.000 1.309 13 G CA -0.201 44.936 45.100 0.061 0.000 0.931 13 G HN 1.478 nan 8.290 nan 0.000 0.612 14 G N -1.797 107.025 108.800 0.037 0.000 2.195 14 G HA2 0.195 4.155 3.960 -0.000 0.000 0.224 14 G HA3 0.195 4.155 3.960 -0.000 0.000 0.224 14 G C 1.122 176.035 174.900 0.021 0.000 0.990 14 G CA 1.239 46.349 45.100 0.016 0.000 0.639 14 G HN 2.782 nan 8.290 nan 0.000 0.514 15 T N -0.566 114.027 114.554 0.064 0.000 2.903 15 T HA 0.540 4.890 4.350 -0.000 0.000 0.314 15 T C 1.473 176.236 174.700 0.106 0.000 1.078 15 T CA 0.303 62.471 62.100 0.115 0.000 1.114 15 T CB 1.566 70.518 68.868 0.141 0.000 0.987 15 T HN 0.199 nan 8.240 nan 0.000 0.548 16 L N 1.657 122.974 121.223 0.157 0.000 2.102 16 L HA 0.523 4.863 4.340 -0.000 0.000 0.202 16 L C 0.871 177.819 176.870 0.129 0.000 1.076 16 L CA 1.147 56.087 54.840 0.166 0.000 0.761 16 L CB -0.433 41.798 42.059 0.286 0.000 0.921 16 L HN 0.845 nan 8.230 nan 0.000 0.444 17 I N -1.985 118.641 120.570 0.093 0.000 2.686 17 I HA 0.511 4.681 4.170 -0.000 0.000 0.295 17 I C 0.652 176.707 176.117 -0.104 0.000 1.114 17 I CA 0.273 61.523 61.300 -0.083 0.000 1.038 17 I CB 1.769 39.611 38.000 -0.265 0.000 1.238 17 I HN 0.265 nan 8.210 nan 0.000 0.420 18 G N 3.931 112.673 108.800 -0.096 0.000 2.349 18 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.213 18 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.213 18 G C 1.009 175.920 174.900 0.019 0.000 1.044 18 G CA 0.225 45.326 45.100 0.002 0.000 0.633 18 G HN 1.994 nan 8.290 nan 0.000 0.506 19 G N 0.724 109.549 108.800 0.042 0.000 2.583 19 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.292 19 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.292 19 G C 0.639 175.568 174.900 0.048 0.000 1.203 19 G CA 1.113 46.237 45.100 0.040 0.000 0.987 19 G HN 0.849 nan 8.290 nan 0.000 0.554 20 D N 0.252 120.663 120.400 0.019 0.000 2.312 20 D HA 0.031 4.671 4.640 -0.000 0.000 0.211 20 D C 2.541 178.830 176.300 -0.020 0.000 0.964 20 D CA 0.976 54.992 54.000 0.027 0.000 0.877 20 D CB -0.002 40.807 40.800 0.015 0.000 0.924 20 D HN 0.251 nan 8.370 nan 0.000 0.515 21 L N -0.104 121.035 121.223 -0.141 0.000 2.013 21 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 21 L C 1.170 177.723 176.870 -0.528 0.000 1.073 21 L CA 1.836 56.424 54.840 -0.420 0.000 0.753 21 L CB -0.341 41.342 42.059 -0.627 0.000 0.890 21 L HN -0.083 nan 8.230 nan 0.000 0.432 22 F N -1.911 118.104 119.950 0.110 0.000 2.698 22 F HA 0.277 4.804 4.527 -0.000 0.000 0.304 22 F C 0.531 176.144 175.800 -0.310 0.000 1.108 22 F CA -1.041 56.958 58.000 -0.001 0.000 1.263 22 F CB -0.355 38.512 39.000 -0.223 0.000 1.013 22 F HN -0.092 nan 8.300 nan 0.000 0.532 23 D N 2.772 123.236 120.400 0.105 0.000 2.482 23 D HA 0.124 4.764 4.640 -0.000 0.000 0.244 23 D C -0.460 175.949 176.300 0.182 0.000 1.242 23 D CA 0.548 54.621 54.000 0.121 0.000 1.097 23 D CB -0.523 40.391 40.800 0.191 0.000 1.109 23 D HN 0.227 nan 8.370 nan 0.000 0.510 24 F N -0.245 119.607 119.950 -0.163 0.000 2.877 24 F HA 0.589 5.116 4.527 -0.000 0.000 0.319 24 F C -1.566 174.113 175.800 -0.203 0.000 1.174 24 F CA -1.548 56.421 58.000 -0.052 0.000 0.903 24 F CB 0.905 39.962 39.000 0.094 0.000 1.357 24 F HN -0.130 nan 8.300 nan 0.000 0.472 25 W N 1.288 122.788 121.300 0.333 0.000 2.627 25 W HA 0.699 5.359 4.660 -0.000 0.000 0.339 25 W C -1.403 175.298 176.519 0.304 0.000 1.058 25 W CA -1.173 56.306 57.345 0.224 0.000 1.223 25 W CB 2.230 31.822 29.460 0.220 0.000 1.389 25 W HN 0.334 nan 8.180 nan 0.000 0.541 26 V N 3.227 123.405 119.914 0.440 0.000 2.304 26 V HA 0.493 4.613 4.120 -0.000 0.000 0.278 26 V C 0.743 177.060 176.094 0.372 0.000 1.018 26 V CA 0.557 63.084 62.300 0.378 0.000 0.814 26 V CB 0.550 32.554 31.823 0.302 0.000 1.021 26 V HN 0.962 nan 8.190 nan 0.000 0.440 27 G N 7.681 116.642 108.800 0.268 0.000 2.536 27 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.280 27 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.280 27 G C -1.124 173.834 174.900 0.097 0.000 1.152 27 G CA 0.365 45.555 45.100 0.150 0.000 0.970 27 G HN 0.561 nan 8.290 nan 0.000 0.549 28 P HA 0.199 nan 4.420 nan 0.000 0.245 28 P C 0.021 177.357 177.300 0.059 0.000 1.203 28 P CA 0.633 63.660 63.100 -0.121 0.000 0.792 28 P CB 0.106 31.620 31.700 -0.309 0.000 0.997 29 Y N 0.235 120.696 120.300 0.267 0.000 2.359 29 Y HA 0.272 4.822 4.550 -0.000 0.000 0.334 29 Y C 0.955 176.995 175.900 0.233 0.000 1.058 29 Y CA -1.088 57.139 58.100 0.211 0.000 1.244 29 Y CB -0.205 38.312 38.460 0.095 0.000 1.187 29 Y HN -0.163 nan 8.280 nan 0.000 0.510 30 F N 3.391 123.387 119.950 0.078 0.000 2.471 30 F HA 0.259 4.786 4.527 -0.000 0.000 0.353 30 F C 0.354 175.955 175.800 -0.331 0.000 1.113 30 F CA -0.381 57.344 58.000 -0.458 0.000 1.262 30 F CB 0.560 39.261 39.000 -0.500 0.000 1.146 30 F HN 0.349 nan 8.300 nan 0.000 0.578 31 V N 4.275 123.375 119.914 -1.357 0.000 2.597 31 V HA 0.437 4.557 4.120 -0.000 0.000 0.220 31 V C 1.212 176.525 176.094 -1.301 0.000 1.134 31 V CA 0.578 62.209 62.300 -1.116 0.000 1.159 31 V CB -1.307 29.815 31.823 -1.169 0.000 0.788 31 V HN 1.271 nan 8.190 nan 0.000 0.502 32 G N -0.661 107.309 108.800 -1.383 0.000 2.846 32 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.660 32 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.660 32 G C 0.027 174.653 174.900 -0.456 0.000 1.464 32 G CA 0.274 44.955 45.100 -0.699 0.000 0.891 32 G HN 0.535 nan 8.290 nan 0.000 0.552 33 F N 0.464 120.182 119.950 -0.387 0.000 2.154 33 F HA 0.035 4.562 4.527 -0.000 0.000 0.301 33 F C 2.320 177.694 175.800 -0.710 0.000 1.087 33 F CA 2.657 60.242 58.000 -0.692 0.000 1.274 33 F CB -0.218 38.420 39.000 -0.603 0.000 1.009 33 F HN 0.333 nan 8.300 nan 0.000 0.485 34 F N 0.198 119.991 119.950 -0.261 0.000 2.558 34 F HA 0.157 4.684 4.527 -0.000 0.000 0.298 34 F C 2.558 178.188 175.800 -0.284 0.000 1.119 34 F CA 0.838 58.690 58.000 -0.246 0.000 1.451 34 F CB -1.296 37.689 39.000 -0.026 0.000 1.091 34 F HN 0.022 nan 8.300 nan 0.000 0.563 35 G N -0.386 108.260 108.800 -0.256 0.000 2.421 35 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.217 35 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.217 35 G C 1.832 176.547 174.900 -0.307 0.000 1.143 35 G CA 0.868 45.809 45.100 -0.264 0.000 0.784 35 G HN 0.228 nan 8.290 nan 0.000 0.541 36 V N 1.870 121.461 119.914 -0.537 0.000 2.358 36 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 36 V C 3.268 179.101 176.094 -0.435 0.000 1.047 36 V CA 2.388 64.344 62.300 -0.574 0.000 1.035 36 V CB -0.289 30.939 31.823 -0.991 0.000 0.658 36 V HN 0.592 nan 8.190 nan 0.000 0.452 37 S N 0.748 116.143 115.700 -0.507 0.000 2.387 37 S HA -0.066 4.403 4.470 -0.000 0.000 0.226 37 S C 2.138 176.805 174.600 0.111 0.000 1.026 37 S CA 1.088 59.156 58.200 -0.219 0.000 0.972 37 S CB -0.488 62.612 63.200 -0.167 0.000 0.814 37 S HN 0.539 nan 8.310 nan 0.000 0.477 38 A N 2.745 125.648 122.820 0.138 0.000 1.873 38 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 38 A C 2.233 179.910 177.584 0.154 0.000 1.193 38 A CA 1.761 53.946 52.037 0.247 0.000 0.629 38 A CB -0.838 18.348 19.000 0.309 0.000 0.826 38 A HN 0.504 nan 8.150 nan 0.000 0.447 39 I N -1.448 119.154 120.570 0.054 0.000 2.226 39 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 39 I C 2.336 178.482 176.117 0.049 0.000 1.100 39 I CA 1.206 62.519 61.300 0.023 0.000 1.374 39 I CB -1.582 36.389 38.000 -0.048 0.000 1.057 39 I HN 0.438 nan 8.210 nan 0.000 0.413 40 F N 1.955 121.811 119.950 -0.158 0.000 2.065 40 F HA -0.288 4.239 4.527 -0.000 0.000 0.298 40 F C 2.352 178.062 175.800 -0.150 0.000 1.112 40 F CA 1.709 59.584 58.000 -0.208 0.000 1.212 40 F CB -0.781 37.955 39.000 -0.440 0.000 0.975 40 F HN -0.073 nan 8.300 nan 0.000 0.476 41 F N 0.272 120.066 119.950 -0.261 0.000 2.186 41 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 41 F C 2.362 177.977 175.800 -0.309 0.000 1.090 41 F CA 1.244 59.021 58.000 -0.373 0.000 1.307 41 F CB -0.933 37.936 39.000 -0.218 0.000 1.019 41 F HN -0.031 nan 8.300 nan 0.000 0.489 42 I N -1.021 119.543 120.570 -0.011 0.000 2.142 42 I HA -0.337 3.833 4.170 -0.000 0.000 0.240 42 I C 2.454 178.507 176.117 -0.107 0.000 1.078 42 I CA 1.513 62.769 61.300 -0.074 0.000 1.343 42 I CB -0.610 37.369 38.000 -0.035 0.000 1.046 42 I HN 0.091 nan 8.210 nan 0.000 0.405 43 F N 1.292 121.135 119.950 -0.178 0.000 2.126 43 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 43 F C 2.231 177.907 175.800 -0.206 0.000 1.096 43 F CA 1.614 59.513 58.000 -0.168 0.000 1.255 43 F CB -0.281 38.633 39.000 -0.144 0.000 0.997 43 F HN -0.112 nan 8.300 nan 0.000 0.479 44 L N 0.655 121.540 121.223 -0.563 0.000 1.970 44 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 44 L C 2.761 179.361 176.870 -0.449 0.000 1.071 44 L CA 2.284 56.762 54.840 -0.603 0.000 0.751 44 L CB -2.098 39.630 42.059 -0.552 0.000 0.889 44 L HN 0.413 nan 8.230 nan 0.000 0.432 45 G N -1.112 107.489 108.800 -0.333 0.000 2.440 45 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.218 45 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.218 45 G C 1.687 176.417 174.900 -0.283 0.000 1.154 45 G CA 0.951 45.877 45.100 -0.291 0.000 0.767 45 G HN 0.285 nan 8.290 nan 0.000 0.552 46 V N 0.829 120.571 119.914 -0.287 0.000 2.548 46 V HA -0.127 3.993 4.120 -0.000 0.000 0.249 46 V C 3.059 179.005 176.094 -0.247 0.000 1.055 46 V CA 2.019 64.179 62.300 -0.233 0.000 1.065 46 V CB -0.112 31.601 31.823 -0.183 0.000 0.681 46 V HN 0.350 nan 8.190 nan 0.000 0.462 47 S N 0.056 115.527 115.700 -0.381 0.000 2.383 47 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 47 S C 1.883 176.361 174.600 -0.204 0.000 1.026 47 S CA 1.251 59.248 58.200 -0.339 0.000 0.981 47 S CB -0.259 62.594 63.200 -0.578 0.000 0.818 47 S HN 0.471 nan 8.310 nan 0.000 0.472 48 L N 0.859 121.949 121.223 -0.222 0.000 2.083 48 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 48 L C 2.131 178.857 176.870 -0.240 0.000 1.083 48 L CA 1.045 55.782 54.840 -0.171 0.000 0.752 48 L CB -0.514 41.477 42.059 -0.113 0.000 0.899 48 L HN 0.310 nan 8.230 nan 0.000 0.433 49 I N -0.399 120.054 120.570 -0.195 0.000 2.252 49 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 49 I C 2.618 178.653 176.117 -0.136 0.000 1.102 49 I CA 1.318 62.516 61.300 -0.170 0.000 1.385 49 I CB -0.744 37.177 38.000 -0.132 0.000 1.064 49 I HN 0.254 nan 8.210 nan 0.000 0.414 50 G N -0.078 108.685 108.800 -0.062 0.000 2.421 50 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.216 50 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.216 50 G C 1.618 176.531 174.900 0.022 0.000 1.171 50 G CA 0.701 45.843 45.100 0.070 0.000 0.775 50 G HN 0.281 nan 8.290 nan 0.000 0.543 51 Y N 1.800 121.996 120.300 -0.173 0.000 2.089 51 Y HA -0.036 4.514 4.550 -0.000 0.000 0.282 51 Y C 3.103 178.737 175.900 -0.443 0.000 1.139 51 Y CA 1.746 59.712 58.100 -0.223 0.000 1.123 51 Y CB -0.515 37.821 38.460 -0.207 0.000 0.980 51 Y HN 0.255 nan 8.280 nan 0.000 0.493 52 A N 0.182 122.627 122.820 -0.625 0.000 1.948 52 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 52 A C 2.353 179.677 177.584 -0.432 0.000 1.177 52 A CA 2.229 53.755 52.037 -0.852 0.000 0.636 52 A CB -1.517 16.917 19.000 -0.944 0.000 0.815 52 A HN 0.600 nan 8.150 nan 0.000 0.449 53 A N -0.040 122.533 122.820 -0.412 0.000 1.968 53 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 53 A C 2.442 179.533 177.584 -0.823 0.000 1.169 53 A CA 2.026 53.719 52.037 -0.574 0.000 0.638 53 A CB -0.770 17.863 19.000 -0.611 0.000 0.812 53 A HN 1.026 nan 8.150 nan 0.000 0.446 54 S N -1.139 114.229 115.700 -0.553 0.000 2.436 54 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 54 S C 1.603 176.017 174.600 -0.309 0.000 1.014 54 S CA 0.940 58.929 58.200 -0.352 0.000 0.950 54 S CB -0.254 62.906 63.200 -0.066 0.000 0.784 54 S HN 0.469 nan 8.310 nan 0.000 0.504 55 Q N 1.416 121.043 119.800 -0.289 0.000 2.488 55 Q HA 0.311 4.651 4.340 -0.000 0.000 0.211 55 Q C 1.001 176.925 176.000 -0.127 0.000 0.967 55 Q CA 0.689 56.406 55.803 -0.144 0.000 0.926 55 Q CB -0.327 28.413 28.738 0.004 0.000 0.992 55 Q HN 0.703 nan 8.270 nan 0.000 0.506 56 G N 0.755 109.421 108.800 -0.225 0.000 3.016 56 G HA2 0.423 4.383 3.960 -0.000 0.000 0.270 56 G HA3 0.423 4.383 3.960 -0.000 0.000 0.270 56 G C -2.176 172.599 174.900 -0.208 0.000 1.352 56 G CA -0.898 44.090 45.100 -0.186 0.000 1.060 56 G HN -0.038 nan 8.290 nan 0.000 0.538 57 P HA 0.224 nan 4.420 nan 0.000 0.254 57 P C -0.166 177.069 177.300 -0.108 0.000 1.494 57 P CA 0.298 63.336 63.100 -0.103 0.000 0.961 57 P CB 0.688 32.354 31.700 -0.056 0.000 1.493 58 T N -1.552 112.877 114.554 -0.209 0.000 3.003 58 T HA 0.353 4.703 4.350 -0.000 0.000 0.354 58 T C -1.841 172.673 174.700 -0.310 0.000 1.651 58 T CA -0.374 61.637 62.100 -0.148 0.000 1.103 58 T CB 0.268 69.099 68.868 -0.063 0.000 1.450 58 T HN -0.061 nan 8.240 nan 0.000 0.484 59 W N 1.921 123.213 121.300 -0.012 0.000 2.846 59 W HA 0.339 4.999 4.660 -0.000 0.000 0.391 59 W C 0.633 177.142 176.519 -0.018 0.000 1.011 59 W CA -0.556 56.774 57.345 -0.026 0.000 1.832 59 W CB 0.730 30.171 29.460 -0.032 0.000 1.151 59 W HN 0.586 nan 8.180 nan 0.000 0.582 60 D N 1.318 121.822 120.400 0.173 0.000 2.383 60 D HA 0.007 4.647 4.640 -0.000 0.000 0.252 60 D C -1.467 174.883 176.300 0.084 0.000 1.166 60 D CA -1.124 52.959 54.000 0.139 0.000 0.879 60 D CB 1.888 42.773 40.800 0.142 0.000 1.164 60 D HN -0.116 nan 8.370 nan 0.000 0.462 61 P HA -0.151 nan 4.420 nan 0.000 0.215 61 P C 1.057 178.238 177.300 -0.198 0.000 1.157 61 P CA 1.195 64.190 63.100 -0.176 0.000 0.874 61 P CB 0.027 31.476 31.700 -0.419 0.000 0.790 62 F N -0.896 119.098 119.950 0.073 0.000 2.325 62 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 62 F C 2.337 178.179 175.800 0.071 0.000 1.090 62 F CA 1.055 59.100 58.000 0.075 0.000 1.392 62 F CB -1.162 37.879 39.000 0.068 0.000 1.053 62 F HN -0.098 nan 8.300 nan 0.000 0.521 63 A N -0.300 122.645 122.820 0.208 0.000 2.169 63 A HA 0.224 4.544 4.320 -0.000 0.000 0.210 63 A C 1.074 178.698 177.584 0.067 0.000 1.168 63 A CA -0.196 51.920 52.037 0.131 0.000 0.813 63 A CB -0.563 18.501 19.000 0.106 0.000 0.861 63 A HN 0.158 nan 8.150 nan 0.000 0.481 64 I N 1.086 121.676 120.570 0.034 0.000 2.683 64 I HA 0.087 4.256 4.170 -0.000 0.000 0.286 64 I C 0.328 176.456 176.117 0.018 0.000 1.175 64 I CA 0.519 61.802 61.300 -0.028 0.000 1.429 64 I CB 0.819 38.779 38.000 -0.065 0.000 1.371 64 I HN 0.153 nan 8.210 nan 0.000 0.569 65 S N 7.228 122.929 115.700 0.002 0.000 2.572 65 S HA 0.603 5.073 4.470 -0.000 0.000 0.274 65 S C -0.747 173.873 174.600 0.033 0.000 1.150 65 S CA -0.625 57.605 58.200 0.049 0.000 0.944 65 S CB 0.962 64.200 63.200 0.064 0.000 1.071 65 S HN 0.409 nan 8.310 nan 0.000 0.479 66 I N 4.456 125.076 120.570 0.083 0.000 2.390 66 I HA 0.408 4.578 4.170 -0.000 0.000 0.283 66 I C -0.729 175.458 176.117 0.117 0.000 1.016 66 I CA -0.746 60.617 61.300 0.106 0.000 1.151 66 I CB 1.472 39.560 38.000 0.147 0.000 1.293 66 I HN 0.464 nan 8.210 nan 0.000 0.458 67 N N 7.845 126.565 118.700 0.034 0.000 2.443 67 N HA 0.547 5.287 4.740 -0.000 0.000 0.293 67 N C -2.516 172.799 175.510 -0.325 0.000 1.159 67 N CA -1.503 51.458 53.050 -0.148 0.000 0.904 67 N CB 1.112 39.533 38.487 -0.110 0.000 1.214 67 N HN 0.259 nan 8.380 nan 0.000 0.513 68 P HA 0.241 nan 4.420 nan 0.000 0.275 68 P C -2.587 174.446 177.300 -0.445 0.000 1.266 68 P CA -0.857 61.597 63.100 -1.077 0.000 0.793 68 P CB -0.355 30.337 31.700 -1.680 0.000 1.074 69 P HA 0.092 nan 4.420 nan 0.000 0.272 69 P C -0.172 177.098 177.300 -0.050 0.000 1.240 69 P CA 0.069 63.097 63.100 -0.119 0.000 0.791 69 P CB 0.230 31.889 31.700 -0.068 0.000 0.978 70 D N 0.388 120.846 120.400 0.097 0.000 2.406 70 D HA -0.030 4.610 4.640 -0.000 0.000 0.234 70 D C 1.780 178.086 176.300 0.009 0.000 1.196 70 D CA 0.069 54.102 54.000 0.055 0.000 0.881 70 D CB 0.505 41.367 40.800 0.102 0.000 1.205 70 D HN 0.279 nan 8.370 nan 0.000 0.453 71 L N 1.427 122.592 121.223 -0.097 0.000 2.081 71 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 71 L C 2.381 179.192 176.870 -0.099 0.000 1.080 71 L CA 1.531 56.275 54.840 -0.159 0.000 0.754 71 L CB -0.468 41.484 42.059 -0.178 0.000 0.893 71 L HN 0.517 nan 8.230 nan 0.000 0.433 72 K N -0.888 119.445 120.400 -0.112 0.000 2.280 72 K HA -0.211 4.109 4.320 -0.000 0.000 0.202 72 K C 1.712 178.191 176.600 -0.202 0.000 1.047 72 K CA 1.453 57.636 56.287 -0.173 0.000 0.942 72 K CB -0.507 31.843 32.500 -0.250 0.000 0.739 72 K HN 0.185 nan 8.250 nan 0.000 0.457 73 Y N 1.936 122.213 120.300 -0.038 0.000 2.639 73 Y HA 0.014 4.564 4.550 -0.000 0.000 0.297 73 Y C 1.771 177.676 175.900 0.008 0.000 1.151 73 Y CA 0.786 58.884 58.100 -0.003 0.000 1.335 73 Y CB -0.503 37.968 38.460 0.018 0.000 0.994 73 Y HN 0.444 nan 8.280 nan 0.000 0.548 74 G N 0.498 109.337 108.800 0.065 0.000 2.582 74 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.288 74 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.288 74 G C 0.488 175.364 174.900 -0.041 0.000 1.247 74 G CA 0.325 45.417 45.100 -0.013 0.000 0.972 74 G HN 0.258 nan 8.290 nan 0.000 0.557 75 L N 2.502 123.668 121.223 -0.096 0.000 2.688 75 L HA 0.421 4.760 4.340 -0.000 0.000 0.234 75 L C 1.744 178.830 176.870 0.359 0.000 1.192 75 L CA 0.271 55.005 54.840 -0.178 0.000 0.984 75 L CB -0.806 41.114 42.059 -0.232 0.000 1.232 75 L HN 0.710 nan 8.230 nan 0.000 0.465 76 G N -0.386 108.606 108.800 0.319 0.000 2.557 76 G HA2 0.632 4.592 3.960 -0.000 0.000 0.302 76 G HA3 0.632 4.592 3.960 -0.000 0.000 0.302 76 G C -0.617 174.454 174.900 0.285 0.000 1.311 76 G CA -0.295 44.976 45.100 0.285 0.000 1.030 76 G HN 0.172 nan 8.290 nan 0.000 0.509 77 A N -0.929 121.979 122.820 0.147 0.000 2.331 77 A HA 0.752 5.072 4.320 -0.000 0.000 0.283 77 A C 0.414 177.967 177.584 -0.053 0.000 1.142 77 A CA 0.251 52.304 52.037 0.027 0.000 0.812 77 A CB 0.624 19.617 19.000 -0.011 0.000 1.074 77 A HN 1.626 nan 8.150 nan 0.000 0.497 78 A N 3.384 126.081 122.820 -0.205 0.000 2.330 78 A HA 0.876 5.195 4.320 -0.000 0.000 0.329 78 A C -2.650 174.694 177.584 -0.400 0.000 1.135 78 A CA -1.981 49.727 52.037 -0.548 0.000 0.817 78 A CB 0.393 18.975 19.000 -0.698 0.000 1.269 78 A HN 0.650 nan 8.150 nan 0.000 0.469 79 P HA 0.015 nan 4.420 nan 0.000 0.266 79 P C 0.906 178.032 177.300 -0.291 0.000 1.195 79 P CA -0.273 62.666 63.100 -0.268 0.000 0.768 79 P CB 0.501 32.092 31.700 -0.181 0.000 0.838 80 L N 3.555 124.569 121.223 -0.349 0.000 2.034 80 L HA -0.220 4.120 4.340 -0.000 0.000 0.217 80 L C 2.204 178.783 176.870 -0.485 0.000 1.077 80 L CA 1.929 56.402 54.840 -0.613 0.000 0.769 80 L CB -1.077 40.480 42.059 -0.836 0.000 0.890 80 L HN 0.434 nan 8.230 nan 0.000 0.435 81 L N -0.918 120.177 121.223 -0.212 0.000 2.492 81 L HA -0.014 4.326 4.340 -0.000 0.000 0.223 81 L C 0.867 177.757 176.870 0.035 0.000 1.132 81 L CA 0.420 55.292 54.840 0.053 0.000 0.850 81 L CB -0.161 41.950 42.059 0.087 0.000 0.966 81 L HN 0.373 nan 8.230 nan 0.000 0.454 82 E N -0.386 119.774 120.200 -0.067 0.000 2.651 82 E HA 0.272 4.622 4.350 -0.000 0.000 0.213 82 E C 0.921 177.437 176.600 -0.139 0.000 1.028 82 E CA 0.499 56.850 56.400 -0.081 0.000 1.183 82 E CB 0.978 30.615 29.700 -0.105 0.000 1.188 82 E HN 0.369 nan 8.360 nan 0.000 0.444 83 G N 0.500 109.262 108.800 -0.064 0.000 2.336 83 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.194 83 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.194 83 G C 1.123 176.035 174.900 0.020 0.000 0.999 83 G CA -0.164 44.919 45.100 -0.029 0.000 0.669 83 G HN 0.430 nan 8.290 nan 0.000 0.482 84 G N 0.558 109.286 108.800 -0.120 0.000 2.418 84 G HA2 0.080 4.040 3.960 -0.000 0.000 0.217 84 G HA3 0.080 4.040 3.960 -0.000 0.000 0.217 84 G C 1.510 176.343 174.900 -0.111 0.000 1.158 84 G CA 1.603 46.593 45.100 -0.184 0.000 0.771 84 G HN 0.348 nan 8.290 nan 0.000 0.545 85 F N -0.430 119.506 119.950 -0.023 0.000 2.095 85 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 85 F C 2.348 178.144 175.800 -0.006 0.000 1.104 85 F CA 0.733 58.719 58.000 -0.023 0.000 1.232 85 F CB -0.830 38.176 39.000 0.010 0.000 0.987 85 F HN 0.350 nan 8.300 nan 0.000 0.475 86 W N 1.212 122.566 121.300 0.089 0.000 2.342 86 W HA -0.219 4.441 4.660 -0.000 0.000 0.297 86 W C 2.295 178.769 176.519 -0.074 0.000 1.213 86 W CA 1.861 59.199 57.345 -0.012 0.000 1.251 86 W CB -0.421 28.944 29.460 -0.158 0.000 1.136 86 W HN 0.078 nan 8.180 nan 0.000 0.526 87 Q N -0.097 119.704 119.800 0.002 0.000 2.119 87 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 87 Q C 2.481 178.251 176.000 -0.383 0.000 0.972 87 Q CA 1.663 57.284 55.803 -0.303 0.000 0.847 87 Q CB -0.604 28.029 28.738 -0.177 0.000 0.903 87 Q HN 0.386 nan 8.270 nan 0.000 0.433 88 A N 1.146 123.835 122.820 -0.218 0.000 1.858 88 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 88 A C 2.044 179.488 177.584 -0.233 0.000 1.190 88 A CA 1.190 53.118 52.037 -0.183 0.000 0.617 88 A CB -0.725 18.228 19.000 -0.078 0.000 0.827 88 A HN 0.303 nan 8.150 nan 0.000 0.443 89 I N -0.076 120.363 120.570 -0.218 0.000 2.335 89 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 89 I C 2.404 178.274 176.117 -0.411 0.000 1.129 89 I CA 1.694 62.825 61.300 -0.281 0.000 1.402 89 I CB -0.572 37.309 38.000 -0.197 0.000 1.069 89 I HN 0.262 nan 8.210 nan 0.000 0.424 90 T N 0.168 114.420 114.554 -0.504 0.000 2.821 90 T HA -0.081 4.268 4.350 -0.000 0.000 0.267 90 T C 2.005 176.465 174.700 -0.400 0.000 1.046 90 T CA 1.023 62.817 62.100 -0.510 0.000 1.139 90 T CB -0.132 68.195 68.868 -0.902 0.000 0.871 90 T HN 0.126 nan 8.240 nan 0.000 0.454 91 V N 0.777 120.457 119.914 -0.390 0.000 2.358 91 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 91 V C 2.758 178.616 176.094 -0.393 0.000 1.047 91 V CA 1.244 63.348 62.300 -0.326 0.000 1.035 91 V CB -0.672 31.008 31.823 -0.238 0.000 0.658 91 V HN 0.588 nan 8.190 nan 0.000 0.452 92 C N 0.192 119.281 119.300 -0.352 0.000 2.440 92 C HA -0.016 4.444 4.460 -0.000 0.000 0.278 92 C C 3.085 177.722 174.990 -0.588 0.000 1.295 92 C CA 0.622 59.433 59.018 -0.345 0.000 1.738 92 C CB -1.268 26.338 27.740 -0.224 0.000 1.987 92 C HN 0.622 nan 8.230 nan 0.000 0.492 93 A N 0.261 122.669 122.820 -0.687 0.000 1.902 93 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 93 A C 2.148 178.859 177.584 -1.456 0.000 1.181 93 A CA 1.436 52.792 52.037 -1.136 0.000 0.623 93 A CB -0.649 17.729 19.000 -1.037 0.000 0.818 93 A HN 0.603 nan 8.150 nan 0.000 0.443 94 L N -0.851 119.866 121.223 -0.844 0.000 2.083 94 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 94 L C 2.765 179.289 176.870 -0.578 0.000 1.083 94 L CA 1.099 55.608 54.840 -0.553 0.000 0.752 94 L CB -0.584 41.322 42.059 -0.253 0.000 0.899 94 L HN 0.520 nan 8.230 nan 0.000 0.433 95 G N -1.003 107.276 108.800 -0.869 0.000 2.408 95 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 95 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 95 G C 1.729 176.197 174.900 -0.720 0.000 1.150 95 G CA 0.698 45.041 45.100 -1.261 0.000 0.776 95 G HN 0.473 nan 8.290 nan 0.000 0.542 96 A N 0.806 123.282 122.820 -0.574 0.000 1.877 96 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 96 A C 2.150 179.765 177.584 0.051 0.000 1.186 96 A CA 1.495 53.431 52.037 -0.169 0.000 0.620 96 A CB -0.555 18.259 19.000 -0.310 0.000 0.822 96 A HN 0.228 nan 8.150 nan 0.000 0.443 97 F N -0.047 119.845 119.950 -0.096 0.000 2.075 97 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 97 F C 2.243 178.095 175.800 0.086 0.000 1.113 97 F CA 0.710 58.714 58.000 0.007 0.000 1.218 97 F CB -1.277 37.594 39.000 -0.215 0.000 0.984 97 F HN 0.099 nan 8.300 nan 0.000 0.472 98 I N -0.614 120.039 120.570 0.137 0.000 2.226 98 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 98 I C 2.437 178.592 176.117 0.062 0.000 1.100 98 I CA 1.212 62.547 61.300 0.058 0.000 1.374 98 I CB -0.595 37.398 38.000 -0.012 0.000 1.057 98 I HN 0.028 nan 8.210 nan 0.000 0.413 99 S N -0.090 115.691 115.700 0.136 0.000 2.359 99 S HA -0.254 4.216 4.470 -0.000 0.000 0.223 99 S C 1.714 176.446 174.600 0.221 0.000 1.039 99 S CA 1.369 59.697 58.200 0.213 0.000 1.042 99 S CB -0.556 62.848 63.200 0.340 0.000 0.915 99 S HN 0.555 nan 8.310 nan 0.000 0.439 100 W N 1.771 123.161 121.300 0.149 0.000 2.321 100 W HA -0.162 4.498 4.660 -0.000 0.000 0.306 100 W C 2.315 178.947 176.519 0.188 0.000 1.217 100 W CA 1.472 58.923 57.345 0.178 0.000 1.257 100 W CB -0.320 29.302 29.460 0.271 0.000 1.145 100 W HN 0.282 nan 8.180 nan 0.000 0.509 101 M N 0.365 120.203 119.600 0.397 0.000 2.086 101 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 101 M C 2.124 178.398 176.300 -0.045 0.000 1.067 101 M CA 1.654 57.112 55.300 0.264 0.000 1.116 101 M CB -1.112 31.586 32.600 0.163 0.000 1.348 101 M HN 0.023 nan 8.290 nan 0.000 0.407 102 L N -0.810 120.276 121.223 -0.228 0.000 2.093 102 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 102 L C 2.625 179.296 176.870 -0.332 0.000 1.085 102 L CA 1.018 55.547 54.840 -0.519 0.000 0.755 102 L CB -0.742 40.523 42.059 -1.323 0.000 0.904 102 L HN 0.347 nan 8.230 nan 0.000 0.435 103 R N 0.721 121.129 120.500 -0.153 0.000 2.105 103 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 103 R C 1.995 178.221 176.300 -0.123 0.000 1.135 103 R CA 1.561 57.648 56.100 -0.021 0.000 0.967 103 R CB -0.070 30.149 30.300 -0.135 0.000 0.861 103 R HN 0.413 nan 8.270 nan 0.000 0.442 104 E N -0.387 119.685 120.200 -0.213 0.000 2.204 104 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 104 E C 1.902 178.372 176.600 -0.215 0.000 0.989 104 E CA 1.160 57.442 56.400 -0.197 0.000 0.824 104 E CB 0.201 29.813 29.700 -0.148 0.000 0.756 104 E HN 0.197 nan 8.360 nan 0.000 0.477 105 V N 1.592 121.330 119.914 -0.294 0.000 2.379 105 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 105 V C 2.028 177.835 176.094 -0.478 0.000 1.044 105 V CA 1.673 63.640 62.300 -0.555 0.000 1.036 105 V CB -0.383 31.012 31.823 -0.713 0.000 0.664 105 V HN 0.228 nan 8.190 nan 0.000 0.453 106 E N 0.039 120.091 120.200 -0.247 0.000 2.085 106 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 106 E C 2.177 178.627 176.600 -0.251 0.000 0.994 106 E CA 1.606 57.920 56.400 -0.143 0.000 0.801 106 E CB -0.235 29.529 29.700 0.108 0.000 0.743 106 E HN 0.559 nan 8.360 nan 0.000 0.453 107 I N 1.069 121.491 120.570 -0.247 0.000 2.179 107 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 107 I C 2.462 178.473 176.117 -0.176 0.000 1.088 107 I CA 0.852 61.983 61.300 -0.283 0.000 1.357 107 I CB -0.194 37.705 38.000 -0.169 0.000 1.051 107 I HN -0.027 nan 8.210 nan 0.000 0.409 108 S N 0.511 116.121 115.700 -0.150 0.000 2.359 108 S HA -0.182 4.287 4.470 -0.000 0.000 0.224 108 S C 2.084 176.689 174.600 0.008 0.000 1.035 108 S CA 1.205 59.373 58.200 -0.052 0.000 1.018 108 S CB -0.341 62.825 63.200 -0.057 0.000 0.876 108 S HN 0.350 nan 8.310 nan 0.000 0.448 109 R N 1.169 121.631 120.500 -0.063 0.000 2.073 109 R HA -0.057 4.282 4.340 -0.000 0.000 0.234 109 R C 2.462 178.784 176.300 0.037 0.000 1.134 109 R CA 1.200 57.336 56.100 0.060 0.000 0.952 109 R CB -0.392 29.911 30.300 0.005 0.000 0.850 109 R HN 0.371 nan 8.270 nan 0.000 0.433 110 K N 0.926 121.293 120.400 -0.055 0.000 2.147 110 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 110 K C 1.920 178.549 176.600 0.048 0.000 1.049 110 K CA 1.018 57.284 56.287 -0.036 0.000 0.936 110 K CB 0.044 32.440 32.500 -0.174 0.000 0.722 110 K HN 0.140 nan 8.250 nan 0.000 0.446 111 L N -0.623 120.623 121.223 0.039 0.000 2.509 111 L HA 0.114 4.454 4.340 -0.000 0.000 0.222 111 L C 1.044 177.977 176.870 0.106 0.000 1.123 111 L CA 0.499 55.385 54.840 0.077 0.000 0.856 111 L CB 0.252 42.320 42.059 0.014 0.000 0.985 111 L HN 0.507 nan 8.230 nan 0.000 0.456 112 G N 1.514 110.381 108.800 0.112 0.000 2.160 112 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 112 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 112 G C 0.260 175.237 174.900 0.128 0.000 1.008 112 G CA 0.614 45.789 45.100 0.125 0.000 0.724 112 G HN 0.470 nan 8.290 nan 0.000 0.514 113 I N -2.027 118.628 120.570 0.141 0.000 2.947 113 I HA 0.893 5.062 4.170 -0.000 0.000 0.314 113 I C 1.022 177.296 176.117 0.262 0.000 1.028 113 I CA -0.928 60.460 61.300 0.148 0.000 1.077 113 I CB 1.256 39.314 38.000 0.096 0.000 1.274 113 I HN 0.168 nan 8.210 nan 0.000 0.485 114 G N 1.502 110.466 108.800 0.273 0.000 2.699 114 G HA2 0.095 4.055 3.960 -0.000 0.000 0.246 114 G HA3 0.095 4.055 3.960 -0.000 0.000 0.246 114 G C -0.673 174.577 174.900 0.585 0.000 1.219 114 G CA -0.383 44.962 45.100 0.408 0.000 0.866 114 G HN 0.783 nan 8.290 nan 0.000 0.572 115 W N -0.258 121.103 121.300 0.102 0.000 3.305 115 W HA 0.295 4.954 4.660 -0.000 0.000 0.392 115 W C 1.399 177.949 176.519 0.052 0.000 1.121 115 W CA -0.789 56.582 57.345 0.044 0.000 1.909 115 W CB -0.978 28.471 29.460 -0.019 0.000 1.065 115 W HN 0.691 nan 8.180 nan 0.000 0.714 116 H N -0.788 118.417 119.070 0.226 0.000 2.421 116 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 116 H C 2.128 177.541 175.328 0.141 0.000 1.087 116 H CA 1.808 57.948 56.048 0.153 0.000 1.330 116 H CB -0.643 29.182 29.762 0.105 0.000 1.388 116 H HN -0.076 nan 8.280 nan 0.000 0.526 117 V N 1.425 121.494 119.914 0.260 0.000 2.283 117 V HA -0.134 3.986 4.120 -0.000 0.000 0.243 117 V C -0.496 175.715 176.094 0.195 0.000 1.039 117 V CA 1.712 64.122 62.300 0.184 0.000 1.016 117 V CB -1.239 30.656 31.823 0.120 0.000 0.650 117 V HN 0.418 nan 8.190 nan 0.000 0.449 118 P HA -0.151 nan 4.420 nan 0.000 0.218 118 P C 1.962 179.381 177.300 0.198 0.000 1.148 118 P CA 1.293 64.506 63.100 0.188 0.000 0.822 118 P CB 0.046 31.783 31.700 0.061 0.000 0.784 119 L N 0.173 121.501 121.223 0.175 0.000 1.989 119 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 119 L C 2.740 179.695 176.870 0.142 0.000 1.071 119 L CA 2.230 57.155 54.840 0.141 0.000 0.749 119 L CB -1.408 40.723 42.059 0.121 0.000 0.890 119 L HN -0.085 nan 8.230 nan 0.000 0.431 120 A N -1.340 121.583 122.820 0.173 0.000 1.940 120 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 120 A C 2.204 179.919 177.584 0.218 0.000 1.176 120 A CA 1.717 53.854 52.037 0.166 0.000 0.631 120 A CB -1.022 18.076 19.000 0.163 0.000 0.814 120 A HN 0.461 nan 8.150 nan 0.000 0.446 121 F N 0.337 120.336 119.950 0.082 0.000 2.451 121 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 121 F C 2.184 178.043 175.800 0.099 0.000 1.101 121 F CA 0.237 58.289 58.000 0.086 0.000 1.436 121 F CB -0.841 38.223 39.000 0.107 0.000 1.074 121 F HN 0.314 nan 8.300 nan 0.000 0.553 122 C N -0.779 118.509 119.300 -0.020 0.000 2.419 122 C HA -0.119 4.341 4.460 -0.000 0.000 0.281 122 C C 2.864 177.881 174.990 0.044 0.000 1.336 122 C CA 0.991 59.973 59.018 -0.059 0.000 1.770 122 C CB -1.253 26.497 27.740 0.016 0.000 1.929 122 C HN 0.328 nan 8.230 nan 0.000 0.509 123 V N 2.444 122.422 119.914 0.108 0.000 2.295 123 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 123 V C 0.084 176.403 176.094 0.376 0.000 1.049 123 V CA 2.460 64.903 62.300 0.238 0.000 1.024 123 V CB -1.775 30.145 31.823 0.162 0.000 0.648 123 V HN 0.421 nan 8.190 nan 0.000 0.447 124 P HA -0.085 nan 4.420 nan 0.000 0.219 124 P C 1.830 179.198 177.300 0.114 0.000 1.150 124 P CA 1.416 64.732 63.100 0.360 0.000 0.814 124 P CB 0.012 31.884 31.700 0.287 0.000 0.787 125 I N -1.227 119.288 120.570 -0.092 0.000 2.179 125 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 125 I C 2.506 178.723 176.117 0.167 0.000 1.088 125 I CA 1.287 62.542 61.300 -0.075 0.000 1.357 125 I CB -0.864 37.015 38.000 -0.202 0.000 1.051 125 I HN -0.156 nan 8.210 nan 0.000 0.409 126 F N 1.788 121.780 119.950 0.070 0.000 2.043 126 F HA -0.350 4.177 4.527 -0.000 0.000 0.297 126 F C 2.498 178.373 175.800 0.124 0.000 1.118 126 F CA 2.171 60.249 58.000 0.130 0.000 1.202 126 F CB -0.490 38.588 39.000 0.130 0.000 0.965 126 F HN -0.015 nan 8.300 nan 0.000 0.482 127 M N -0.295 119.203 119.600 -0.171 0.000 2.149 127 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 127 M C 2.056 178.239 176.300 -0.195 0.000 1.064 127 M CA 1.740 56.820 55.300 -0.367 0.000 1.102 127 M CB -1.128 31.192 32.600 -0.468 0.000 1.369 127 M HN 0.335 nan 8.290 nan 0.000 0.408 128 F N -0.368 119.493 119.950 -0.149 0.000 2.161 128 F HA -0.252 4.275 4.527 -0.000 0.000 0.300 128 F C 2.096 177.829 175.800 -0.111 0.000 1.089 128 F CA 1.742 59.725 58.000 -0.029 0.000 1.282 128 F CB -0.649 38.374 39.000 0.038 0.000 1.010 128 F HN 0.222 nan 8.300 nan 0.000 0.485 129 C N -0.679 118.507 119.300 -0.189 0.000 2.450 129 C HA -0.069 4.391 4.460 -0.000 0.000 0.279 129 C C 2.832 177.364 174.990 -0.763 0.000 1.335 129 C CA 0.856 59.547 59.018 -0.547 0.000 1.749 129 C CB -1.048 26.350 27.740 -0.570 0.000 1.963 129 C HN 0.403 nan 8.230 nan 0.000 0.501 130 V N 1.054 120.664 119.914 -0.507 0.000 2.295 130 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 130 V C 2.303 178.336 176.094 -0.101 0.000 1.049 130 V CA 1.891 64.058 62.300 -0.223 0.000 1.024 130 V CB -0.554 31.093 31.823 -0.293 0.000 0.648 130 V HN 0.541 nan 8.190 nan 0.000 0.447 131 L N -0.677 120.487 121.223 -0.099 0.000 2.056 131 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 131 L C 2.561 179.419 176.870 -0.021 0.000 1.078 131 L CA 1.326 56.217 54.840 0.084 0.000 0.749 131 L CB -0.438 41.753 42.059 0.221 0.000 0.901 131 L HN 0.309 nan 8.230 nan 0.000 0.433 132 Q N -1.470 118.163 119.800 -0.279 0.000 2.392 132 Q HA 0.101 4.441 4.340 -0.000 0.000 0.219 132 Q C 1.842 177.835 176.000 -0.012 0.000 0.895 132 Q CA 0.701 56.341 55.803 -0.271 0.000 0.929 132 Q CB 0.920 29.211 28.738 -0.744 0.000 1.077 132 Q HN 0.357 nan 8.270 nan 0.000 0.532 133 V N -0.878 118.943 119.914 -0.155 0.000 3.001 133 V HA 0.012 4.131 4.120 -0.000 0.000 0.228 133 V C 1.658 177.772 176.094 0.033 0.000 1.204 133 V CA 0.448 62.746 62.300 -0.002 0.000 1.247 133 V CB -0.461 31.195 31.823 -0.278 0.000 1.093 133 V HN 0.005 nan 8.190 nan 0.000 0.504 134 F N 1.460 121.449 119.950 0.065 0.000 2.051 134 F HA -0.061 4.466 4.527 -0.000 0.000 0.296 134 F C 2.579 178.390 175.800 0.017 0.000 1.122 134 F CA 1.915 59.939 58.000 0.040 0.000 1.201 134 F CB -1.020 37.998 39.000 0.030 0.000 0.978 134 F HN 0.033 nan 8.300 nan 0.000 0.472 135 R N 0.447 121.065 120.500 0.196 0.000 2.081 135 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 135 R C -0.657 175.662 176.300 0.032 0.000 1.131 135 R CA 1.597 57.769 56.100 0.119 0.000 0.960 135 R CB -1.431 28.949 30.300 0.133 0.000 0.856 135 R HN 0.145 nan 8.270 nan 0.000 0.436 136 P HA -0.160 nan 4.420 nan 0.000 0.215 136 P C 1.087 178.261 177.300 -0.209 0.000 1.153 136 P CA 1.261 64.327 63.100 -0.057 0.000 0.853 136 P CB -0.034 31.640 31.700 -0.043 0.000 0.788 137 L N -1.475 119.631 121.223 -0.196 0.000 2.012 137 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 137 L C 2.431 179.247 176.870 -0.091 0.000 1.073 137 L CA 1.474 56.206 54.840 -0.180 0.000 0.748 137 L CB -1.033 41.016 42.059 -0.018 0.000 0.891 137 L HN -0.015 nan 8.230 nan 0.000 0.431 138 L N -0.573 120.633 121.223 -0.027 0.000 2.131 138 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 138 L C 2.256 179.064 176.870 -0.104 0.000 1.092 138 L CA 1.058 55.872 54.840 -0.043 0.000 0.759 138 L CB -0.254 41.803 42.059 -0.003 0.000 0.903 138 L HN 0.323 nan 8.230 nan 0.000 0.435 139 L N -1.089 120.058 121.223 -0.127 0.000 2.529 139 L HA 0.168 4.508 4.340 -0.000 0.000 0.223 139 L C 1.466 178.292 176.870 -0.074 0.000 1.113 139 L CA 0.626 55.363 54.840 -0.172 0.000 0.861 139 L CB -0.137 41.663 42.059 -0.432 0.000 1.012 139 L HN 0.483 nan 8.230 nan 0.000 0.461 140 G N 0.130 108.872 108.800 -0.097 0.000 2.157 140 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.239 140 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.239 140 G C 0.201 175.010 174.900 -0.152 0.000 0.982 140 G CA 0.290 45.321 45.100 -0.116 0.000 0.650 140 G HN 0.327 nan 8.290 nan 0.000 0.527 141 S N -1.856 113.756 115.700 -0.147 0.000 2.566 141 S HA 0.467 4.937 4.470 -0.000 0.000 0.273 141 S C 0.547 174.958 174.600 -0.314 0.000 1.157 141 S CA 0.054 58.108 58.200 -0.243 0.000 0.938 141 S CB 0.475 63.565 63.200 -0.182 0.000 1.087 141 S HN 0.373 nan 8.310 nan 0.000 0.474 142 W N 2.921 124.189 121.300 -0.054 0.000 2.424 142 W HA 0.047 4.707 4.660 -0.000 0.000 0.264 142 W C 2.224 178.517 176.519 -0.376 0.000 1.229 142 W CA 0.513 57.776 57.345 -0.136 0.000 1.208 142 W CB -0.061 29.356 29.460 -0.071 0.000 1.127 142 W HN 0.897 nan 8.180 nan 0.000 0.588 143 G N -1.032 107.631 108.800 -0.228 0.000 2.625 143 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 143 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 143 G C 1.060 175.731 174.900 -0.381 0.000 1.132 143 G CA 0.522 45.407 45.100 -0.359 0.000 0.782 143 G HN 0.365 nan 8.290 nan 0.000 0.538 144 H N 0.133 119.145 119.070 -0.096 0.000 2.548 144 H HA 0.362 4.918 4.556 -0.000 0.000 0.265 144 H C 1.785 177.185 175.328 0.120 0.000 0.969 144 H CA 0.329 56.377 56.048 -0.001 0.000 1.155 144 H CB 0.150 29.879 29.762 -0.055 0.000 1.394 144 H HN 0.380 nan 8.280 nan 0.000 0.570 145 A N 1.369 124.171 122.820 -0.030 0.000 2.280 145 A HA 0.378 4.698 4.320 -0.000 0.000 0.268 145 A C -0.007 177.214 177.584 -0.606 0.000 1.111 145 A CA -0.483 51.436 52.037 -0.198 0.000 0.814 145 A CB -0.184 18.710 19.000 -0.177 0.000 1.093 145 A HN 0.227 nan 8.150 nan 0.000 0.498 146 F N -0.538 118.777 119.950 -1.057 0.000 2.379 146 F HA 0.704 5.231 4.527 -0.000 0.000 0.332 146 F C -2.453 172.940 175.800 -0.679 0.000 1.096 146 F CA -3.344 53.742 58.000 -1.524 0.000 1.105 146 F CB 0.341 38.242 39.000 -1.831 0.000 1.189 146 F HN 0.277 nan 8.300 nan 0.000 0.515 147 P HA 0.072 nan 4.420 nan 0.000 0.276 147 P C -1.514 175.845 177.300 0.098 0.000 1.244 147 P CA -0.097 62.924 63.100 -0.132 0.000 0.801 147 P CB 0.594 32.292 31.700 -0.003 0.000 1.006 148 Y N 0.621 121.073 120.300 0.252 0.000 2.751 148 Y HA 0.572 5.122 4.550 -0.000 0.000 0.333 148 Y C 1.194 177.161 175.900 0.112 0.000 1.122 148 Y CA -0.410 57.792 58.100 0.169 0.000 1.367 148 Y CB 0.208 38.716 38.460 0.079 0.000 1.242 148 Y HN 0.462 nan 8.280 nan 0.000 0.505 149 G N 1.561 110.523 108.800 0.270 0.000 2.759 149 G HA2 0.368 4.328 3.960 -0.000 0.000 0.297 149 G HA3 0.368 4.328 3.960 -0.000 0.000 0.297 149 G C 0.385 175.427 174.900 0.237 0.000 1.434 149 G CA -0.718 44.500 45.100 0.197 0.000 0.980 149 G HN 0.469 nan 8.290 nan 0.000 0.531 150 I N 0.473 121.160 120.570 0.195 0.000 2.151 150 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 150 I C 2.180 178.559 176.117 0.436 0.000 1.080 150 I CA 1.501 62.960 61.300 0.265 0.000 1.339 150 I CB -0.005 38.106 38.000 0.185 0.000 1.039 150 I HN 0.386 nan 8.210 nan 0.000 0.409 151 L N -0.478 120.951 121.223 0.343 0.000 2.425 151 L HA -0.023 4.317 4.340 -0.000 0.000 0.215 151 L C 2.715 179.719 176.870 0.222 0.000 1.065 151 L CA 0.755 55.755 54.840 0.266 0.000 0.842 151 L CB -0.277 41.916 42.059 0.223 0.000 1.033 151 L HN 0.256 nan 8.230 nan 0.000 0.474 152 S N -0.373 115.470 115.700 0.237 0.000 2.399 152 S HA -0.269 4.201 4.470 -0.000 0.000 0.231 152 S C 2.048 176.816 174.600 0.278 0.000 1.022 152 S CA 1.362 59.691 58.200 0.214 0.000 0.983 152 S CB -0.780 62.529 63.200 0.182 0.000 0.803 152 S HN 0.616 nan 8.310 nan 0.000 0.480 153 H N 2.181 121.362 119.070 0.186 0.000 2.489 153 H HA 0.100 4.655 4.556 -0.000 0.000 0.293 153 H C 1.844 177.289 175.328 0.195 0.000 1.066 153 H CA 1.307 57.466 56.048 0.186 0.000 1.305 153 H CB -0.534 29.308 29.762 0.133 0.000 1.386 153 H HN 0.454 nan 8.280 nan 0.000 0.551 154 L N 0.547 121.690 121.223 -0.134 0.000 2.179 154 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 154 L C 2.005 178.894 176.870 0.032 0.000 1.096 154 L CA 0.942 55.696 54.840 -0.143 0.000 0.779 154 L CB -0.286 41.697 42.059 -0.126 0.000 0.922 154 L HN 0.124 nan 8.230 nan 0.000 0.443 155 D N -0.379 120.087 120.400 0.110 0.000 2.144 155 D HA -0.217 4.423 4.640 -0.000 0.000 0.199 155 D C 1.742 178.146 176.300 0.173 0.000 0.984 155 D CA 1.038 55.114 54.000 0.126 0.000 0.834 155 D CB -0.155 40.724 40.800 0.131 0.000 0.955 155 D HN 0.404 nan 8.370 nan 0.000 0.465 156 W N 1.672 123.003 121.300 0.051 0.000 2.378 156 W HA -0.214 4.446 4.660 -0.000 0.000 0.313 156 W C 2.136 178.698 176.519 0.073 0.000 1.197 156 W CA 1.348 58.743 57.345 0.083 0.000 1.304 156 W CB -0.415 29.126 29.460 0.134 0.000 1.148 156 W HN -0.239 nan 8.180 nan 0.000 0.494 157 V N 1.632 121.681 119.914 0.225 0.000 2.252 157 V HA -0.425 3.695 4.120 -0.000 0.000 0.249 157 V C 2.326 178.231 176.094 -0.315 0.000 1.056 157 V CA 2.389 64.605 62.300 -0.141 0.000 1.022 157 V CB -1.602 30.182 31.823 -0.066 0.000 0.641 157 V HN 0.352 nan 8.190 nan 0.000 0.445 158 N N 0.999 119.614 118.700 -0.142 0.000 2.021 158 N HA -0.217 4.523 4.740 -0.000 0.000 0.198 158 N C 1.656 177.155 175.510 -0.018 0.000 1.041 158 N CA 2.197 55.203 53.050 -0.072 0.000 0.862 158 N CB -0.553 37.967 38.487 0.055 0.000 1.048 158 N HN 0.465 nan 8.380 nan 0.000 0.427 159 N N -0.308 118.388 118.700 -0.006 0.000 2.188 159 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 159 N C 1.570 177.072 175.510 -0.012 0.000 1.018 159 N CA 0.475 53.542 53.050 0.028 0.000 0.858 159 N CB -0.539 37.950 38.487 0.004 0.000 0.989 159 N HN 0.275 nan 8.380 nan 0.000 0.426 160 F N 1.952 121.640 119.950 -0.437 0.000 2.134 160 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 160 F C 2.207 177.797 175.800 -0.350 0.000 1.097 160 F CA 1.261 58.952 58.000 -0.516 0.000 1.264 160 F CB -1.023 37.327 39.000 -1.084 0.000 1.001 160 F HN -0.047 nan 8.300 nan 0.000 0.479 161 G N -1.353 107.095 108.800 -0.586 0.000 2.402 161 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 161 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 161 G C 1.370 176.244 174.900 -0.044 0.000 1.162 161 G CA 0.653 45.371 45.100 -0.637 0.000 0.777 161 G HN 0.424 nan 8.290 nan 0.000 0.539 162 Y N 0.922 121.216 120.300 -0.010 0.000 2.561 162 Y HA 0.082 4.632 4.550 -0.000 0.000 0.291 162 Y C 2.971 178.879 175.900 0.013 0.000 1.141 162 Y CA 0.493 58.614 58.100 0.035 0.000 1.303 162 Y CB 0.023 38.478 38.460 -0.008 0.000 1.015 162 Y HN 0.264 nan 8.280 nan 0.000 0.547 163 Q N -1.156 118.722 119.800 0.129 0.000 2.226 163 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 163 Q C 0.306 176.039 176.000 -0.444 0.000 0.975 163 Q CA 1.336 57.046 55.803 -0.155 0.000 0.866 163 Q CB -0.121 28.501 28.738 -0.192 0.000 0.915 163 Q HN 0.590 nan 8.270 nan 0.000 0.440 164 Y N -0.527 119.937 120.300 0.273 0.000 2.708 164 Y HA 0.210 4.759 4.550 -0.000 0.000 0.287 164 Y C 1.008 177.066 175.900 0.263 0.000 1.145 164 Y CA -0.191 58.069 58.100 0.267 0.000 1.249 164 Y CB 0.103 38.840 38.460 0.462 0.000 1.152 164 Y HN 0.031 nan 8.280 nan 0.000 0.532 165 L N -1.687 119.681 121.223 0.242 0.000 3.470 165 L HA -0.423 3.917 4.340 -0.000 0.000 0.128 165 L C 0.326 177.358 176.870 0.270 0.000 4.405 165 L CA 1.699 56.676 54.840 0.228 0.000 0.603 165 L CB -0.842 41.301 42.059 0.140 0.000 3.528 165 L HN 0.376 nan 8.230 nan 0.000 0.821 166 N N -0.543 118.308 118.700 0.253 0.000 2.577 166 N HA 0.117 4.857 4.740 -0.000 0.000 0.275 166 N C 0.061 175.784 175.510 0.354 0.000 1.091 166 N CA -0.413 52.781 53.050 0.239 0.000 0.843 166 N CB 0.915 39.505 38.487 0.173 0.000 1.295 166 N HN 0.463 nan 8.380 nan 0.000 0.530 167 W N 3.132 124.407 121.300 -0.043 0.000 2.468 167 W HA -0.112 4.548 4.660 -0.000 0.000 0.262 167 W C 0.359 176.723 176.519 -0.257 0.000 1.241 167 W CA 1.075 58.314 57.345 -0.175 0.000 1.232 167 W CB 0.211 29.363 29.460 -0.513 0.000 1.124 167 W HN 0.767 nan 8.180 nan 0.000 0.597 168 H N -1.733 117.437 119.070 0.166 0.000 2.491 168 H HA -0.166 4.390 4.556 -0.000 0.000 0.290 168 H C 1.107 176.503 175.328 0.112 0.000 1.050 168 H CA 1.737 57.866 56.048 0.135 0.000 1.309 168 H CB -0.144 29.727 29.762 0.182 0.000 1.392 168 H HN 0.060 nan 8.280 nan 0.000 0.554 169 Y N 0.077 120.453 120.300 0.127 0.000 2.490 169 Y HA 0.005 4.554 4.550 -0.000 0.000 0.281 169 Y C 0.957 176.953 175.900 0.159 0.000 1.174 169 Y CA -0.390 57.827 58.100 0.195 0.000 1.295 169 Y CB -0.185 38.495 38.460 0.367 0.000 1.062 169 Y HN 0.141 nan 8.280 nan 0.000 0.522 170 N N 3.138 121.646 118.700 -0.320 0.000 2.427 170 N HA -0.020 4.720 4.740 -0.000 0.000 0.269 170 N C -1.753 173.274 175.510 -0.805 0.000 1.235 170 N CA -1.546 50.685 53.050 -1.364 0.000 0.934 170 N CB 1.075 38.135 38.487 -2.378 0.000 1.121 170 N HN 0.049 nan 8.380 nan 0.000 0.480 171 P HA -0.081 nan 4.420 nan 0.000 0.218 171 P C 1.170 178.260 177.300 -0.351 0.000 1.148 171 P CA 1.093 64.002 63.100 -0.317 0.000 0.822 171 P CB 0.030 31.440 31.700 -0.483 0.000 0.784 172 G N -0.665 107.812 108.800 -0.538 0.000 2.408 172 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.217 172 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.217 172 G C 1.747 176.537 174.900 -0.184 0.000 1.150 172 G CA 0.550 45.468 45.100 -0.302 0.000 0.776 172 G HN 0.332 nan 8.290 nan 0.000 0.542 173 H N 0.216 119.019 119.070 -0.446 0.000 2.326 173 H HA 0.023 4.579 4.556 -0.000 0.000 0.301 173 H C 2.651 177.872 175.328 -0.179 0.000 1.081 173 H CA 1.427 57.304 56.048 -0.286 0.000 1.334 173 H CB -0.011 29.479 29.762 -0.453 0.000 1.385 173 H HN 0.292 nan 8.280 nan 0.000 0.504 174 M N -0.284 119.267 119.600 -0.082 0.000 2.082 174 M HA -0.214 4.266 4.480 -0.000 0.000 0.258 174 M C 2.821 179.039 176.300 -0.136 0.000 1.069 174 M CA 1.908 57.146 55.300 -0.104 0.000 1.102 174 M CB -0.257 32.302 32.600 -0.069 0.000 1.336 174 M HN 0.142 nan 8.290 nan 0.000 0.404 175 S N -0.578 115.067 115.700 -0.091 0.000 2.356 175 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 175 S C 2.063 176.689 174.600 0.043 0.000 1.032 175 S CA 1.882 60.059 58.200 -0.039 0.000 1.005 175 S CB -0.343 62.878 63.200 0.035 0.000 0.867 175 S HN 0.492 nan 8.310 nan 0.000 0.449 176 S N 0.205 115.915 115.700 0.016 0.000 2.359 176 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 176 S C 1.874 176.413 174.600 -0.101 0.000 1.038 176 S CA 1.788 60.005 58.200 0.030 0.000 1.051 176 S CB -0.764 62.422 63.200 -0.024 0.000 0.944 176 S HN 0.417 nan 8.310 nan 0.000 0.433 177 V N 1.371 121.082 119.914 -0.339 0.000 2.332 177 V HA -0.157 3.962 4.120 -0.000 0.000 0.248 177 V C 2.625 178.385 176.094 -0.557 0.000 1.055 177 V CA 2.232 64.192 62.300 -0.566 0.000 1.038 177 V CB -0.995 30.440 31.823 -0.647 0.000 0.651 177 V HN 0.489 nan 8.190 nan 0.000 0.450 178 S N -0.490 115.016 115.700 -0.324 0.000 2.368 178 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 178 S C 1.734 176.242 174.600 -0.153 0.000 1.030 178 S CA 1.512 59.565 58.200 -0.244 0.000 0.999 178 S CB -0.397 62.630 63.200 -0.288 0.000 0.844 178 S HN 0.538 nan 8.310 nan 0.000 0.459 179 F N 1.183 121.068 119.950 -0.109 0.000 2.234 179 F HA 0.038 4.565 4.527 -0.000 0.000 0.299 179 F C 1.990 177.763 175.800 -0.046 0.000 1.087 179 F CA 0.266 58.226 58.000 -0.066 0.000 1.340 179 F CB -0.592 38.350 39.000 -0.095 0.000 1.031 179 F HN 0.140 nan 8.300 nan 0.000 0.500 180 L N -0.846 120.427 121.223 0.083 0.000 2.012 180 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 180 L C 2.217 179.218 176.870 0.219 0.000 1.073 180 L CA 1.834 56.712 54.840 0.063 0.000 0.748 180 L CB -0.793 41.230 42.059 -0.061 0.000 0.891 180 L HN -0.050 nan 8.230 nan 0.000 0.431 181 F N -0.766 119.205 119.950 0.035 0.000 2.113 181 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 181 F C 2.510 178.324 175.800 0.023 0.000 1.103 181 F CA 1.342 59.352 58.000 0.018 0.000 1.248 181 F CB -1.535 37.460 39.000 -0.008 0.000 0.999 181 F HN -0.067 nan 8.300 nan 0.000 0.475 182 V N 0.530 120.576 119.914 0.220 0.000 2.287 182 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 182 V C 2.390 178.566 176.094 0.137 0.000 1.053 182 V CA 2.085 64.467 62.300 0.136 0.000 1.027 182 V CB -0.905 30.978 31.823 0.100 0.000 0.646 182 V HN 0.437 nan 8.190 nan 0.000 0.447 183 N N 0.688 119.485 118.700 0.161 0.000 2.166 183 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 183 N C 1.842 177.414 175.510 0.103 0.000 1.019 183 N CA 1.642 54.769 53.050 0.127 0.000 0.856 183 N CB 0.006 38.560 38.487 0.112 0.000 0.993 183 N HN 0.479 nan 8.380 nan 0.000 0.426 184 A N 1.787 124.679 122.820 0.120 0.000 1.898 184 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 184 A C 2.337 179.967 177.584 0.076 0.000 1.181 184 A CA 1.334 53.430 52.037 0.099 0.000 0.620 184 A CB -0.677 18.394 19.000 0.117 0.000 0.819 184 A HN 0.508 nan 8.150 nan 0.000 0.442 185 M N -0.116 119.529 119.600 0.075 0.000 2.086 185 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 185 M C 2.251 178.588 176.300 0.061 0.000 1.067 185 M CA 2.029 57.363 55.300 0.057 0.000 1.116 185 M CB -0.348 32.282 32.600 0.050 0.000 1.348 185 M HN 0.369 nan 8.290 nan 0.000 0.407 186 A N 0.585 123.441 122.820 0.060 0.000 1.933 186 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 186 A C 2.029 179.655 177.584 0.070 0.000 1.175 186 A CA 1.663 53.726 52.037 0.044 0.000 0.628 186 A CB -1.039 17.982 19.000 0.035 0.000 0.814 186 A HN 0.614 nan 8.150 nan 0.000 0.444 187 L N 0.108 121.377 121.223 0.077 0.000 2.083 187 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 187 L C 2.393 179.318 176.870 0.092 0.000 1.083 187 L CA 2.197 57.094 54.840 0.095 0.000 0.752 187 L CB -1.102 41.004 42.059 0.079 0.000 0.899 187 L HN 0.308 nan 8.230 nan 0.000 0.433 188 G N -0.449 108.396 108.800 0.074 0.000 2.421 188 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 188 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 188 G C 1.607 176.555 174.900 0.080 0.000 1.171 188 G CA 1.083 46.221 45.100 0.064 0.000 0.775 188 G HN 0.416 nan 8.290 nan 0.000 0.543 189 L N -0.390 120.898 121.223 0.108 0.000 2.012 189 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 189 L C 2.685 179.656 176.870 0.168 0.000 1.073 189 L CA 1.779 56.722 54.840 0.171 0.000 0.748 189 L CB -0.600 41.542 42.059 0.137 0.000 0.891 189 L HN 0.336 nan 8.230 nan 0.000 0.431 190 H N -0.067 119.027 119.070 0.040 0.000 2.326 190 H HA -0.097 4.459 4.556 -0.000 0.000 0.301 190 H C 2.058 177.405 175.328 0.031 0.000 1.081 190 H CA 1.619 57.676 56.048 0.015 0.000 1.334 190 H CB -0.458 29.262 29.762 -0.071 0.000 1.385 190 H HN 0.201 nan 8.280 nan 0.000 0.504 191 G N -0.549 108.180 108.800 -0.118 0.000 2.476 191 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 191 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 191 G C 1.985 176.812 174.900 -0.122 0.000 1.164 191 G CA 0.824 45.840 45.100 -0.140 0.000 0.768 191 G HN 0.609 nan 8.290 nan 0.000 0.560 192 G N 0.446 109.213 108.800 -0.055 0.000 2.422 192 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.218 192 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.218 192 G C 1.739 176.575 174.900 -0.106 0.000 1.146 192 G CA 1.044 46.109 45.100 -0.058 0.000 0.769 192 G HN 0.410 nan 8.290 nan 0.000 0.547 193 L N 0.738 121.910 121.223 -0.085 0.000 2.005 193 L HA 0.090 4.430 4.340 -0.000 0.000 0.207 193 L C 2.577 179.370 176.870 -0.130 0.000 1.072 193 L CA 1.255 56.026 54.840 -0.115 0.000 0.744 193 L CB -0.350 41.752 42.059 0.072 0.000 0.895 193 L HN 0.080 nan 8.230 nan 0.000 0.433 194 I N -0.445 120.028 120.570 -0.162 0.000 2.335 194 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 194 I C 2.479 178.530 176.117 -0.111 0.000 1.129 194 I CA 1.429 62.644 61.300 -0.143 0.000 1.402 194 I CB -0.945 36.924 38.000 -0.219 0.000 1.069 194 I HN 0.343 nan 8.210 nan 0.000 0.424 195 L N 0.458 121.613 121.223 -0.115 0.000 2.072 195 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 195 L C 2.756 179.568 176.870 -0.097 0.000 1.079 195 L CA 1.431 56.218 54.840 -0.089 0.000 0.752 195 L CB -0.679 41.335 42.059 -0.075 0.000 0.906 195 L HN 0.293 nan 8.230 nan 0.000 0.436 196 S N -0.654 114.970 115.700 -0.127 0.000 2.399 196 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 196 S C 1.853 176.370 174.600 -0.138 0.000 1.022 196 S CA 1.164 59.275 58.200 -0.148 0.000 0.983 196 S CB -0.650 62.410 63.200 -0.233 0.000 0.803 196 S HN 0.178 nan 8.310 nan 0.000 0.480 197 V N 1.838 121.675 119.914 -0.129 0.000 2.446 197 V HA 0.145 4.265 4.120 -0.000 0.000 0.244 197 V C 2.987 179.017 176.094 -0.107 0.000 1.039 197 V CA 1.390 63.616 62.300 -0.123 0.000 1.045 197 V CB -1.069 30.699 31.823 -0.091 0.000 0.681 197 V HN 0.646 nan 8.190 nan 0.000 0.459 198 A N -0.239 122.531 122.820 -0.084 0.000 2.119 198 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 198 A C 1.019 178.565 177.584 -0.063 0.000 1.152 198 A CA 0.723 52.720 52.037 -0.067 0.000 0.708 198 A CB -0.203 18.766 19.000 -0.051 0.000 0.805 198 A HN 0.602 nan 8.150 nan 0.000 0.460 199 N N 0.214 118.872 118.700 -0.070 0.000 2.791 199 N HA 0.168 4.908 4.740 -0.000 0.000 0.265 199 N C -2.434 173.037 175.510 -0.065 0.000 1.580 199 N CA -0.846 52.169 53.050 -0.059 0.000 0.809 199 N CB 1.278 39.735 38.487 -0.050 0.000 1.178 199 N HN 0.212 nan 8.380 nan 0.000 0.499 200 P HA 0.027 nan 4.420 nan 0.000 0.229 200 P C 0.799 178.068 177.300 -0.051 0.000 1.160 200 P CA 0.964 64.022 63.100 -0.070 0.000 0.777 200 P CB 0.629 32.282 31.700 -0.078 0.000 0.814 201 G N -0.285 108.489 108.800 -0.042 0.000 2.603 201 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 201 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 201 G C -0.363 174.521 174.900 -0.027 0.000 1.286 201 G CA -0.245 44.836 45.100 -0.032 0.000 0.871 201 G HN 0.348 nan 8.290 nan 0.000 0.568 202 D N -1.442 118.946 120.400 -0.020 0.000 3.630 202 D HA -0.224 4.416 4.640 -0.000 0.000 0.154 202 D C 1.530 177.819 176.300 -0.018 0.000 0.923 202 D CA 3.477 57.467 54.000 -0.017 0.000 0.967 202 D CB -1.085 39.707 40.800 -0.014 0.000 0.459 202 D HN 1.853 nan 8.370 nan 0.000 0.425 203 G N 0.612 109.402 108.800 -0.017 0.000 4.144 203 G HA2 0.308 4.268 3.960 -0.000 0.000 0.297 203 G HA3 0.308 4.268 3.960 -0.000 0.000 0.297 203 G C -0.494 174.394 174.900 -0.021 0.000 1.090 203 G CA -0.060 45.029 45.100 -0.017 0.000 0.870 203 G HN 0.287 nan 8.290 nan 0.000 0.532 204 D N 1.054 121.439 120.400 -0.025 0.000 2.360 204 D HA 0.199 4.839 4.640 -0.000 0.000 0.242 204 D C 0.539 176.815 176.300 -0.040 0.000 1.184 204 D CA 0.230 54.212 54.000 -0.030 0.000 0.930 204 D CB 1.150 41.929 40.800 -0.034 0.000 1.161 204 D HN 0.091 nan 8.370 nan 0.000 0.447 205 K N 0.045 120.418 120.400 -0.045 0.000 2.326 205 K HA 0.215 4.535 4.320 -0.000 0.000 0.275 205 K C -0.287 176.263 176.600 -0.084 0.000 1.018 205 K CA -0.606 55.648 56.287 -0.055 0.000 0.962 205 K CB 0.652 33.122 32.500 -0.050 0.000 0.953 205 K HN 0.105 nan 8.250 nan 0.000 0.475 206 V N 4.152 124.020 119.914 -0.077 0.000 2.752 206 V HA -0.129 3.991 4.120 -0.000 0.000 0.306 206 V C 0.888 176.895 176.094 -0.144 0.000 1.099 206 V CA 0.550 62.792 62.300 -0.096 0.000 1.240 206 V CB 0.023 31.806 31.823 -0.066 0.000 0.887 206 V HN 0.663 nan 8.190 nan 0.000 0.499 207 K N 2.774 123.043 120.400 -0.218 0.000 2.836 207 K HA 0.577 4.897 4.320 -0.000 0.000 0.300 207 K C 0.379 176.867 176.600 -0.188 0.000 1.004 207 K CA -0.122 55.937 56.287 -0.380 0.000 1.140 207 K CB 0.491 32.528 32.500 -0.772 0.000 1.458 207 K HN 0.916 nan 8.250 nan 0.000 0.550 208 T N -4.320 110.166 114.554 -0.114 0.000 2.831 208 T HA 0.582 4.932 4.350 -0.000 0.000 0.287 208 T C 1.006 175.772 174.700 0.109 0.000 1.070 208 T CA -0.236 61.903 62.100 0.065 0.000 1.010 208 T CB 1.377 70.342 68.868 0.161 0.000 1.264 208 T HN 0.291 nan 8.240 nan 0.000 0.532 209 A N 0.120 122.993 122.820 0.088 0.000 1.972 209 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 209 A C 2.009 179.651 177.584 0.097 0.000 1.169 209 A CA 1.831 53.918 52.037 0.083 0.000 0.635 209 A CB -1.148 17.888 19.000 0.060 0.000 0.810 209 A HN 0.914 nan 8.150 nan 0.000 0.446 210 E N -0.834 119.429 120.200 0.104 0.000 2.106 210 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 210 E C 1.776 178.401 176.600 0.042 0.000 0.984 210 E CA 1.372 57.805 56.400 0.055 0.000 0.806 210 E CB -0.335 29.377 29.700 0.020 0.000 0.750 210 E HN 0.802 nan 8.360 nan 0.000 0.458 211 H N 0.469 119.551 119.070 0.020 0.000 2.321 211 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 211 H C 1.834 177.188 175.328 0.043 0.000 1.087 211 H CA 1.580 57.642 56.048 0.023 0.000 1.319 211 H CB 0.034 29.799 29.762 0.006 0.000 1.379 211 H HN 0.186 nan 8.280 nan 0.000 0.501 212 E N 0.129 120.438 120.200 0.181 0.000 2.070 212 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 212 E C 1.885 178.592 176.600 0.177 0.000 1.004 212 E CA 1.242 57.733 56.400 0.151 0.000 0.805 212 E CB -0.012 29.772 29.700 0.140 0.000 0.744 212 E HN 0.445 nan 8.360 nan 0.000 0.451 213 N N 0.409 119.184 118.700 0.124 0.000 2.188 213 N HA -0.163 4.576 4.740 -0.000 0.000 0.184 213 N C 1.831 177.375 175.510 0.058 0.000 1.018 213 N CA 0.896 53.998 53.050 0.086 0.000 0.858 213 N CB -0.253 38.253 38.487 0.032 0.000 0.989 213 N HN 0.087 nan 8.380 nan 0.000 0.426 214 Q N 0.100 119.919 119.800 0.032 0.000 2.084 214 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 214 Q C 1.872 177.858 176.000 -0.023 0.000 0.978 214 Q CA 1.277 57.072 55.803 -0.014 0.000 0.844 214 Q CB -0.610 28.090 28.738 -0.063 0.000 0.898 214 Q HN 0.461 nan 8.270 nan 0.000 0.426 215 Y N -0.531 119.705 120.300 -0.108 0.000 2.081 215 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 215 Y C 1.560 177.278 175.900 -0.304 0.000 1.163 215 Y CA 2.045 60.004 58.100 -0.235 0.000 1.135 215 Y CB -0.445 37.803 38.460 -0.353 0.000 0.970 215 Y HN 0.192 nan 8.280 nan 0.000 0.498 216 F N -0.009 119.934 119.950 -0.011 0.000 2.367 216 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 216 F C 2.392 178.125 175.800 -0.112 0.000 1.094 216 F CA 1.071 59.020 58.000 -0.086 0.000 1.409 216 F CB -0.506 38.510 39.000 0.026 0.000 1.064 216 F HN -0.061 nan 8.300 nan 0.000 0.528 217 R N 0.057 120.582 120.500 0.042 0.000 2.096 217 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 217 R C 1.703 177.980 176.300 -0.037 0.000 1.127 217 R CA 1.609 57.716 56.100 0.011 0.000 0.968 217 R CB -0.363 29.934 30.300 -0.005 0.000 0.861 217 R HN 0.162 nan 8.270 nan 0.000 0.440 218 D N -0.371 119.955 120.400 -0.124 0.000 2.103 218 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 218 D C 1.909 178.101 176.300 -0.180 0.000 0.978 218 D CA 0.978 54.884 54.000 -0.157 0.000 0.829 218 D CB -0.091 40.586 40.800 -0.205 0.000 0.981 218 D HN -0.037 nan 8.370 nan 0.000 0.464 219 V N 0.382 120.115 119.914 -0.302 0.000 2.379 219 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 219 V C 2.110 178.178 176.094 -0.043 0.000 1.044 219 V CA 1.731 63.889 62.300 -0.237 0.000 1.036 219 V CB -0.040 31.534 31.823 -0.415 0.000 0.664 219 V HN 0.236 nan 8.190 nan 0.000 0.453 220 V N -3.731 116.208 119.914 0.043 0.000 3.398 220 V HA 0.706 4.826 4.120 -0.000 0.000 0.298 220 V C 1.197 177.351 176.094 0.100 0.000 1.496 220 V CA 0.637 62.992 62.300 0.093 0.000 1.044 220 V CB 0.012 31.928 31.823 0.154 0.000 0.880 220 V HN 0.662 nan 8.190 nan 0.000 0.443 221 G N -0.142 108.710 108.800 0.085 0.000 2.176 221 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.253 221 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.253 221 G C -0.322 174.693 174.900 0.191 0.000 0.979 221 G CA 0.664 45.824 45.100 0.099 0.000 0.641 221 G HN 1.354 nan 8.290 nan 0.000 0.530 222 Y N 0.163 120.493 120.300 0.050 0.000 2.519 222 Y HA 0.640 5.190 4.550 -0.000 0.000 0.336 222 Y C -0.913 175.039 175.900 0.087 0.000 1.089 222 Y CA -0.741 57.387 58.100 0.046 0.000 1.025 222 Y CB 1.900 40.369 38.460 0.016 0.000 1.318 222 Y HN 0.462 nan 8.280 nan 0.000 0.452 223 S N 6.301 121.523 115.700 -0.797 0.000 2.561 223 S HA 0.411 4.881 4.470 -0.000 0.000 0.303 223 S C 0.440 174.500 174.600 -0.900 0.000 1.110 223 S CA -0.675 57.175 58.200 -0.583 0.000 1.034 223 S CB 0.856 63.980 63.200 -0.128 0.000 1.010 223 S HN 0.874 nan 8.310 nan 0.000 0.482 224 I N 4.284 124.524 120.570 -0.551 0.000 2.546 224 I HA 0.212 4.382 4.170 -0.000 0.000 0.255 224 I C 0.977 177.025 176.117 -0.115 0.000 1.163 224 I CA 1.516 62.680 61.300 -0.227 0.000 1.457 224 I CB -0.340 37.669 38.000 0.014 0.000 1.092 224 I HN 0.974 nan 8.210 nan 0.000 0.434 225 G N -0.812 107.932 108.800 -0.093 0.000 2.661 225 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.685 225 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.685 225 G C 0.287 175.209 174.900 0.037 0.000 1.298 225 G CA -0.282 44.810 45.100 -0.013 0.000 0.855 225 G HN 0.374 nan 8.290 nan 0.000 0.560 226 A N -0.566 122.301 122.820 0.079 0.000 1.854 226 A HA 0.296 4.615 4.320 -0.000 0.000 0.214 226 A C 2.589 180.298 177.584 0.209 0.000 1.192 226 A CA 2.674 54.802 52.037 0.152 0.000 0.611 226 A CB -0.448 18.634 19.000 0.137 0.000 0.832 226 A HN 1.814 nan 8.150 nan 0.000 0.442 227 L N 0.340 121.636 121.223 0.123 0.000 2.046 227 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 227 L C 2.465 179.403 176.870 0.113 0.000 1.077 227 L CA 2.602 57.508 54.840 0.111 0.000 0.747 227 L CB -0.446 41.634 42.059 0.035 0.000 0.896 227 L HN 0.320 nan 8.230 nan 0.000 0.432 228 S N -0.562 115.170 115.700 0.053 0.000 2.402 228 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 228 S C 1.878 176.455 174.600 -0.038 0.000 1.021 228 S CA 1.182 59.388 58.200 0.010 0.000 0.974 228 S CB -0.497 62.708 63.200 0.007 0.000 0.800 228 S HN 0.439 nan 8.310 nan 0.000 0.484 229 I N 1.973 122.487 120.570 -0.093 0.000 2.493 229 I HA -0.135 4.035 4.170 -0.000 0.000 0.254 229 I C 1.671 177.546 176.117 -0.403 0.000 1.160 229 I CA 1.334 62.482 61.300 -0.254 0.000 1.445 229 I CB -0.357 37.440 38.000 -0.338 0.000 1.086 229 I HN 0.213 nan 8.210 nan 0.000 0.433 230 H N -0.749 118.209 119.070 -0.187 0.000 2.436 230 H HA 0.054 4.610 4.556 -0.000 0.000 0.294 230 H C 2.315 177.601 175.328 -0.069 0.000 1.048 230 H CA 1.334 57.286 56.048 -0.159 0.000 1.353 230 H CB -0.150 29.531 29.762 -0.134 0.000 1.414 230 H HN 0.198 nan 8.280 nan 0.000 0.536 231 R N 0.458 120.987 120.500 0.048 0.000 2.075 231 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 231 R C 1.941 178.257 176.300 0.026 0.000 1.126 231 R CA 0.939 57.063 56.100 0.040 0.000 0.963 231 R CB -0.289 30.021 30.300 0.017 0.000 0.858 231 R HN 0.258 nan 8.270 nan 0.000 0.435 232 L N 0.426 121.634 121.223 -0.026 0.000 2.079 232 L HA -0.042 4.297 4.340 -0.000 0.000 0.210 232 L C 2.078 179.012 176.870 0.108 0.000 1.081 232 L CA 2.282 57.117 54.840 -0.008 0.000 0.752 232 L CB -0.794 41.239 42.059 -0.042 0.000 0.896 232 L HN 0.297 nan 8.230 nan 0.000 0.433 233 G N -0.957 107.858 108.800 0.024 0.000 2.403 233 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.216 233 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.216 233 G C 1.509 176.453 174.900 0.074 0.000 1.154 233 G CA 0.686 45.804 45.100 0.030 0.000 0.784 233 G HN 0.386 nan 8.290 nan 0.000 0.538 234 L N -0.144 121.132 121.223 0.089 0.000 2.201 234 L HA 0.183 4.523 4.340 -0.000 0.000 0.212 234 L C 2.306 179.254 176.870 0.131 0.000 1.105 234 L CA 1.371 56.271 54.840 0.100 0.000 0.775 234 L CB -0.563 41.566 42.059 0.117 0.000 0.913 234 L HN 0.255 nan 8.230 nan 0.000 0.440 235 F N -0.640 119.301 119.950 -0.015 0.000 2.118 235 F HA -0.104 4.423 4.527 -0.000 0.000 0.293 235 F C 1.975 177.715 175.800 -0.099 0.000 1.102 235 F CA 1.560 59.535 58.000 -0.041 0.000 1.247 235 F CB -0.232 38.767 39.000 -0.002 0.000 1.017 235 F HN 0.004 nan 8.300 nan 0.000 0.475 236 L N 0.354 121.709 121.223 0.220 0.000 2.046 236 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 236 L C 2.843 179.631 176.870 -0.137 0.000 1.077 236 L CA 1.198 56.088 54.840 0.083 0.000 0.747 236 L CB -1.300 40.939 42.059 0.301 0.000 0.896 236 L HN 0.304 nan 8.230 nan 0.000 0.432 237 A N -0.622 122.153 122.820 -0.076 0.000 1.873 237 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 237 A C 2.510 179.945 177.584 -0.248 0.000 1.186 237 A CA 2.026 53.985 52.037 -0.129 0.000 0.616 237 A CB -0.619 18.337 19.000 -0.073 0.000 0.823 237 A HN 0.352 nan 8.150 nan 0.000 0.442 238 S N 0.046 115.609 115.700 -0.228 0.000 2.382 238 S HA -0.150 4.319 4.470 -0.000 0.000 0.228 238 S C 1.649 176.066 174.600 -0.306 0.000 1.027 238 S CA 1.530 59.601 58.200 -0.215 0.000 0.991 238 S CB -0.516 62.608 63.200 -0.127 0.000 0.823 238 S HN 0.750 nan 8.310 nan 0.000 0.469 239 N N 0.736 119.070 118.700 -0.610 0.000 2.494 239 N HA 0.155 4.895 4.740 -0.000 0.000 0.182 239 N C 1.358 176.542 175.510 -0.544 0.000 1.076 239 N CA 0.245 52.797 53.050 -0.830 0.000 0.908 239 N CB -0.167 37.170 38.487 -1.915 0.000 0.967 239 N HN 0.348 nan 8.380 nan 0.000 0.449 240 I N 0.052 120.417 120.570 -0.343 0.000 2.194 240 I HA -0.288 3.882 4.170 -0.000 0.000 0.246 240 I C 1.165 177.451 176.117 0.282 0.000 1.093 240 I CA 1.208 62.490 61.300 -0.030 0.000 1.355 240 I CB -0.141 37.791 38.000 -0.113 0.000 1.046 240 I HN 0.169 nan 8.210 nan 0.000 0.413 241 F N -0.097 119.841 119.950 -0.019 0.000 2.437 241 F HA 0.145 4.671 4.527 -0.000 0.000 0.288 241 F C 2.202 178.080 175.800 0.129 0.000 1.085 241 F CA 0.432 58.474 58.000 0.069 0.000 1.430 241 F CB -0.994 38.071 39.000 0.108 0.000 1.120 241 F HN -0.079 nan 8.300 nan 0.000 0.556 242 L N 0.060 121.451 121.223 0.279 0.000 2.083 242 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 242 L C 2.484 179.556 176.870 0.336 0.000 1.083 242 L CA 1.935 56.934 54.840 0.265 0.000 0.752 242 L CB -1.044 41.068 42.059 0.088 0.000 0.899 242 L HN 0.242 nan 8.230 nan 0.000 0.433 243 T N -3.743 110.940 114.554 0.215 0.000 2.851 243 T HA -0.026 4.324 4.350 -0.000 0.000 0.262 243 T C 1.988 176.866 174.700 0.298 0.000 1.043 243 T CA 0.756 63.027 62.100 0.286 0.000 1.140 243 T CB -0.745 68.219 68.868 0.161 0.000 0.872 243 T HN 0.328 nan 8.240 nan 0.000 0.446 244 G N 1.540 110.468 108.800 0.215 0.000 2.442 244 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.219 244 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.219 244 G C 1.928 176.908 174.900 0.133 0.000 1.141 244 G CA 0.933 46.129 45.100 0.159 0.000 0.763 244 G HN 0.753 nan 8.290 nan 0.000 0.554 245 A N 0.402 123.293 122.820 0.118 0.000 1.948 245 A HA 0.022 4.342 4.320 -0.000 0.000 0.220 245 A C 2.151 179.700 177.584 -0.060 0.000 1.177 245 A CA 1.562 53.591 52.037 -0.013 0.000 0.636 245 A CB -0.546 18.436 19.000 -0.031 0.000 0.815 245 A HN 0.332 nan 8.150 nan 0.000 0.449 246 F N 0.049 120.033 119.950 0.057 0.000 2.146 246 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 246 F C 2.676 178.436 175.800 -0.067 0.000 1.096 246 F CA 1.170 59.167 58.000 -0.004 0.000 1.275 246 F CB -0.878 38.089 39.000 -0.056 0.000 1.008 246 F HN 0.282 nan 8.300 nan 0.000 0.480 247 G N -0.994 107.829 108.800 0.038 0.000 2.432 247 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.219 247 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.219 247 G C 1.645 176.496 174.900 -0.082 0.000 1.135 247 G CA 1.553 46.512 45.100 -0.236 0.000 0.767 247 G HN 0.313 nan 8.290 nan 0.000 0.550 248 T N 1.270 115.905 114.554 0.134 0.000 2.809 248 T HA 0.059 4.409 4.350 -0.000 0.000 0.260 248 T C 2.324 177.225 174.700 0.334 0.000 1.039 248 T CA 0.344 62.651 62.100 0.344 0.000 1.141 248 T CB -0.019 69.033 68.868 0.307 0.000 0.869 248 T HN 0.048 nan 8.240 nan 0.000 0.437 249 I N 1.907 122.608 120.570 0.218 0.000 2.361 249 I HA -0.098 4.071 4.170 -0.000 0.000 0.251 249 I C 2.777 179.115 176.117 0.368 0.000 1.133 249 I CA 0.930 62.379 61.300 0.248 0.000 1.413 249 I CB -1.274 36.820 38.000 0.157 0.000 1.073 249 I HN 0.184 nan 8.210 nan 0.000 0.424 250 A N -0.266 122.761 122.820 0.344 0.000 2.015 250 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 250 A C 1.540 179.411 177.584 0.478 0.000 1.163 250 A CA 0.515 52.840 52.037 0.481 0.000 0.646 250 A CB -0.434 18.777 19.000 0.352 0.000 0.806 250 A HN 0.359 nan 8.150 nan 0.000 0.448 251 S N -0.171 115.753 115.700 0.372 0.000 2.414 251 S HA 0.467 4.937 4.470 -0.000 0.000 0.290 251 S C 1.126 175.830 174.600 0.174 0.000 1.160 251 S CA 0.326 58.627 58.200 0.169 0.000 1.069 251 S CB 0.339 63.595 63.200 0.094 0.000 1.012 251 S HN 1.266 nan 8.310 nan 0.000 0.510 252 G N 6.008 114.952 108.800 0.241 0.000 3.597 252 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.202 252 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.202 252 G C -1.897 172.994 174.900 -0.014 0.000 1.702 252 G CA -0.195 44.995 45.100 0.149 0.000 1.354 252 G HN 0.581 nan 8.290 nan 0.000 0.609 253 P HA 0.238 nan 4.420 nan 0.000 0.221 253 P C 1.038 177.881 177.300 -0.762 0.000 1.150 253 P CA 1.185 64.031 63.100 -0.423 0.000 0.800 253 P CB -0.175 31.266 31.700 -0.432 0.000 0.787 254 F N -4.433 115.610 119.950 0.155 0.000 2.746 254 F HA 0.326 4.853 4.527 -0.000 0.000 0.320 254 F C 0.486 176.485 175.800 0.332 0.000 1.097 254 F CA -0.369 57.755 58.000 0.207 0.000 1.195 254 F CB 0.546 39.674 39.000 0.213 0.000 1.056 254 F HN -0.068 nan 8.300 nan 0.000 0.562 255 W N 1.393 122.757 121.300 0.105 0.000 3.775 255 W HA 0.228 4.888 4.660 -0.000 0.000 0.315 255 W C -0.366 176.153 176.519 0.000 0.000 1.169 255 W CA -0.432 56.902 57.345 -0.019 0.000 1.266 255 W CB 1.755 31.062 29.460 -0.256 0.000 1.269 255 W HN -0.095 nan 8.180 nan 0.000 0.471 256 T N 0.931 115.136 114.554 -0.582 0.000 3.040 256 T HA 0.362 4.712 4.350 -0.000 0.000 0.266 256 T C 0.543 174.947 174.700 -0.493 0.000 1.005 256 T CA -0.120 61.783 62.100 -0.328 0.000 0.906 256 T CB 0.495 69.209 68.868 -0.257 0.000 1.082 256 T HN 0.321 nan 8.240 nan 0.000 0.531 257 R N 0.673 120.592 120.500 -0.968 0.000 2.541 257 R HA 0.639 4.979 4.340 -0.000 0.000 0.254 257 R C 0.814 177.011 176.300 -0.173 0.000 1.130 257 R CA -0.632 55.124 56.100 -0.574 0.000 1.152 257 R CB 0.216 30.124 30.300 -0.654 0.000 1.222 257 R HN 0.307 nan 8.270 nan 0.000 0.579 258 G N -0.338 108.479 108.800 0.030 0.000 2.554 258 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.238 258 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.238 258 G C -0.059 175.064 174.900 0.371 0.000 1.259 258 G CA -0.426 44.783 45.100 0.181 0.000 0.843 258 G HN 0.717 nan 8.290 nan 0.000 0.582 259 W N 1.293 122.877 121.300 0.474 0.000 2.436 259 W HA 0.067 4.727 4.660 -0.000 0.000 0.284 259 W C -0.260 176.519 176.519 0.434 0.000 1.225 259 W CA 0.802 58.383 57.345 0.394 0.000 1.271 259 W CB -0.474 29.090 29.460 0.173 0.000 1.114 259 W HN 0.491 nan 8.180 nan 0.000 0.559 260 P HA -0.282 nan 4.420 nan 0.000 0.216 260 P C 1.111 178.708 177.300 0.495 0.000 1.157 260 P CA 2.074 65.315 63.100 0.236 0.000 0.880 260 P CB -0.168 31.360 31.700 -0.286 0.000 0.791 261 E N -1.924 118.523 120.200 0.412 0.000 2.265 261 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 261 E C 1.725 178.607 176.600 0.469 0.000 0.996 261 E CA 0.505 57.149 56.400 0.406 0.000 0.832 261 E CB -0.528 29.395 29.700 0.370 0.000 0.756 261 E HN 0.230 nan 8.360 nan 0.000 0.491 262 W N -0.247 121.213 121.300 0.267 0.000 2.374 262 W HA -0.158 4.502 4.660 -0.000 0.000 0.288 262 W C 0.805 177.281 176.519 -0.071 0.000 1.218 262 W CA 1.105 58.344 57.345 -0.177 0.000 1.245 262 W CB -0.418 28.752 29.460 -0.483 0.000 1.126 262 W HN 0.135 nan 8.180 nan 0.000 0.545 263 W N 0.489 121.937 121.300 0.248 0.000 2.961 263 W HA 0.132 4.792 4.660 -0.000 0.000 0.240 263 W C 2.399 178.741 176.519 -0.296 0.000 1.305 263 W CA 0.961 58.251 57.345 -0.090 0.000 1.465 263 W CB -0.816 28.726 29.460 0.136 0.000 1.135 263 W HN -0.015 nan 8.180 nan 0.000 0.688 264 G N 1.590 110.385 108.800 -0.008 0.000 2.450 264 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.220 264 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.220 264 G C 1.277 176.119 174.900 -0.095 0.000 1.130 264 G CA 1.026 46.127 45.100 0.003 0.000 0.760 264 G HN 0.566 nan 8.290 nan 0.000 0.557 265 W N -0.370 120.838 121.300 -0.154 0.000 2.341 265 W HA -0.085 4.574 4.660 -0.000 0.000 0.283 265 W C 1.888 178.461 176.519 0.088 0.000 1.215 265 W CA 0.642 57.896 57.345 -0.152 0.000 1.211 265 W CB -0.832 28.359 29.460 -0.449 0.000 1.131 265 W HN 0.346 nan 8.180 nan 0.000 0.552 266 W N 1.652 122.247 121.300 -1.176 0.000 2.633 266 W HA -0.070 4.590 4.660 -0.000 0.000 0.295 266 W C 2.129 178.632 176.519 -0.026 0.000 1.133 266 W CA 0.552 57.435 57.345 -0.769 0.000 1.490 266 W CB -0.915 27.935 29.460 -1.018 0.000 1.127 266 W HN -0.167 nan 8.180 nan 0.000 0.538 267 L N 1.874 123.196 121.223 0.166 0.000 2.127 267 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 267 L C 1.150 178.103 176.870 0.137 0.000 1.089 267 L CA 2.101 57.008 54.840 0.111 0.000 0.757 267 L CB -0.904 41.230 42.059 0.126 0.000 0.899 267 L HN -0.127 nan 8.230 nan 0.000 0.434 268 D N -0.742 119.741 120.400 0.138 0.000 2.388 268 D HA 0.202 4.842 4.640 -0.000 0.000 0.221 268 D C 0.506 176.876 176.300 0.117 0.000 1.133 268 D CA -0.046 54.031 54.000 0.129 0.000 0.831 268 D CB 0.063 40.914 40.800 0.085 0.000 0.962 268 D HN 0.267 nan 8.370 nan 0.000 0.502 269 I N 3.335 123.981 120.570 0.128 0.000 2.752 269 I HA -0.070 4.099 4.170 -0.000 0.000 0.286 269 I C -0.879 175.168 176.117 -0.116 0.000 1.180 269 I CA -0.718 60.522 61.300 -0.100 0.000 1.404 269 I CB 0.827 38.529 38.000 -0.497 0.000 1.389 269 I HN -0.169 nan 8.210 nan 0.000 0.549 270 P HA -0.196 nan 4.420 nan 0.000 0.226 270 P C 1.455 178.756 177.300 0.001 0.000 1.153 270 P CA 1.114 64.220 63.100 0.010 0.000 0.777 270 P CB -0.050 31.662 31.700 0.020 0.000 0.794 271 F N 0.220 120.042 119.950 -0.214 0.000 2.546 271 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 271 F C 0.888 176.649 175.800 -0.065 0.000 1.120 271 F CA 0.142 58.029 58.000 -0.188 0.000 1.456 271 F CB -0.843 37.985 39.000 -0.287 0.000 1.088 271 F HN -0.069 nan 8.300 nan 0.000 0.572 272 W N 0.478 121.285 121.300 -0.822 0.000 2.499 272 W HA 0.574 5.233 4.660 -0.000 0.000 0.362 272 W C -0.139 176.157 176.519 -0.372 0.000 0.945 272 W CA -1.634 55.266 57.345 -0.741 0.000 1.721 272 W CB -1.578 27.281 29.460 -1.002 0.000 1.156 272 W HN -0.172 nan 8.180 nan 0.000 0.547 273 S N 0.000 115.771 115.700 0.118 0.000 2.498 273 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 273 S CA 0.000 58.239 58.200 0.065 0.000 1.107 273 S CB 0.000 63.246 63.200 0.076 0.000 0.593 273 S HN 0.000 nan 8.310 nan 0.000 0.517