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 2izo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMKAKVIDAV SFSYILRTVG DFLSEANFIV TKEGIRVSGI DPSRVVFLDI DATA SEQUENCE FLPSSYFEGF EVSQEKEIIG FKLEDVNDIL KRVLKDDTLI LSSNESKLTL DATA SEQUENCE TFDGEFTRSF ELPLIQVEST SPPSVNLEFP FKAQLLTITF ADIIDELSDL DATA SEQUENCE GEVLNIHSKE NKLYFEVIGD LSTAKVELST DNGTLLEASG ADVSSSYGME DATA SEQUENCE YVANTTKMRR ASDSMELYFG SQIPLKLRFK LPQEGYGDFY IAPRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.116 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.069 0.000 1.302 2 M N 3.560 123.073 119.600 -0.144 0.000 2.446 2 M HA 0.790 5.299 4.480 0.049 0.000 0.294 2 M C -2.223 173.922 176.300 -0.258 0.000 1.158 2 M CA -0.154 55.008 55.300 -0.230 0.000 0.899 2 M CB 2.031 34.506 32.600 -0.210 0.000 1.687 2 M HN 0.792 nan 8.290 nan 0.000 0.455 3 K N 2.218 122.408 120.400 -0.350 0.000 2.507 3 K HA 0.923 5.272 4.320 0.049 0.000 0.251 3 K C -1.723 174.642 176.600 -0.392 0.000 0.943 3 K CA -0.154 55.946 56.287 -0.312 0.000 0.794 3 K CB 1.776 34.140 32.500 -0.226 0.000 1.188 3 K HN 1.207 nan 8.250 nan 0.000 0.428 4 A N 1.837 124.452 122.820 -0.342 0.000 2.437 4 A HA 0.739 5.088 4.320 0.049 0.000 0.293 4 A C -0.923 176.524 177.584 -0.228 0.000 1.038 4 A CA -0.656 51.181 52.037 -0.333 0.000 0.708 4 A CB 1.229 19.834 19.000 -0.657 0.000 1.251 4 A HN 0.647 nan 8.150 nan 0.000 0.409 5 K N 2.291 122.652 120.400 -0.064 0.000 2.235 5 K HA 0.623 4.972 4.320 0.049 0.000 0.266 5 K C -1.400 175.249 176.600 0.081 0.000 0.980 5 K CA -0.388 55.886 56.287 -0.022 0.000 0.849 5 K CB 1.377 33.871 32.500 -0.010 0.000 1.098 5 K HN 0.440 nan 8.250 nan 0.000 0.445 6 V N 7.069 126.989 119.914 0.009 0.000 2.328 6 V HA 0.180 4.329 4.120 0.049 0.000 0.278 6 V C 1.364 177.443 176.094 -0.025 0.000 1.021 6 V CA -0.538 61.765 62.300 0.005 0.000 0.838 6 V CB 1.129 32.881 31.823 -0.118 0.000 0.999 6 V HN 0.883 nan 8.190 nan 0.000 0.447 7 I N 1.657 122.192 120.570 -0.058 0.000 2.133 7 I HA -0.056 4.143 4.170 0.049 0.000 0.238 7 I C 1.257 177.360 176.117 -0.023 0.000 1.074 7 I CA 1.324 62.596 61.300 -0.045 0.000 1.342 7 I CB 0.058 38.017 38.000 -0.070 0.000 1.053 7 I HN 0.636 nan 8.210 nan 0.000 0.404 8 D N 1.421 121.791 120.400 -0.049 0.000 2.619 8 D HA 0.242 4.911 4.640 0.049 0.000 0.224 8 D C 1.085 177.452 176.300 0.111 0.000 1.133 8 D CA 0.034 54.041 54.000 0.012 0.000 1.017 8 D CB 0.905 41.692 40.800 -0.021 0.000 1.077 8 D HN 0.196 nan 8.370 nan 0.000 0.503 9 A N 2.110 125.008 122.820 0.129 0.000 1.933 9 A HA -0.156 4.193 4.320 0.049 0.000 0.218 9 A C 2.236 179.981 177.584 0.270 0.000 1.175 9 A CA 1.384 53.554 52.037 0.223 0.000 0.628 9 A CB -0.482 18.658 19.000 0.233 0.000 0.814 9 A HN 0.420 nan 8.150 nan 0.000 0.444 10 V N -0.374 119.653 119.914 0.189 0.000 2.295 10 V HA -0.209 3.940 4.120 0.049 0.000 0.246 10 V C 2.367 178.648 176.094 0.311 0.000 1.049 10 V CA 3.073 65.497 62.300 0.207 0.000 1.024 10 V CB -0.674 31.246 31.823 0.161 0.000 0.648 10 V HN 0.501 nan 8.190 nan 0.000 0.447 11 S N -0.108 115.749 115.700 0.262 0.000 2.353 11 S HA -0.193 4.306 4.470 0.049 0.000 0.222 11 S C 1.684 176.477 174.600 0.321 0.000 1.035 11 S CA 2.010 60.370 58.200 0.266 0.000 1.025 11 S CB -0.672 62.636 63.200 0.181 0.000 0.902 11 S HN 0.780 nan 8.310 nan 0.000 0.440 12 F N 2.450 122.524 119.950 0.208 0.000 2.120 12 F HA -0.207 4.347 4.527 0.045 0.000 0.300 12 F C 2.669 178.558 175.800 0.148 0.000 1.095 12 F CA 1.629 59.752 58.000 0.206 0.000 1.249 12 F CB -0.797 38.340 39.000 0.227 0.000 0.995 12 F HN 0.250 nan 8.300 nan 0.000 0.480 13 S N -0.643 115.174 115.700 0.194 0.000 2.374 13 S HA -0.308 4.191 4.470 0.049 0.000 0.227 13 S C 2.056 176.551 174.600 -0.176 0.000 1.037 13 S CA 1.830 60.019 58.200 -0.018 0.000 1.024 13 S CB -0.997 62.185 63.200 -0.030 0.000 0.861 13 S HN 0.550 nan 8.310 nan 0.000 0.456 14 Y N 1.063 121.351 120.300 -0.020 0.000 2.373 14 Y HA 0.170 4.753 4.550 0.055 0.000 0.293 14 Y C 2.151 178.010 175.900 -0.069 0.000 1.129 14 Y CA 0.880 58.957 58.100 -0.039 0.000 1.226 14 Y CB -0.255 38.187 38.460 -0.029 0.000 1.000 14 Y HN 0.277 nan 8.280 nan 0.000 0.549 15 I N -0.953 119.623 120.570 0.009 0.000 2.113 15 I HA -0.323 3.877 4.170 0.049 0.000 0.238 15 I C 1.853 177.931 176.117 -0.064 0.000 1.070 15 I CA 1.272 62.541 61.300 -0.052 0.000 1.332 15 I CB -0.390 37.515 38.000 -0.158 0.000 1.044 15 I HN 0.148 nan 8.210 nan 0.000 0.402 16 L N 0.230 121.334 121.223 -0.199 0.000 2.201 16 L HA -0.117 4.252 4.340 0.049 0.000 0.212 16 L C 2.496 179.352 176.870 -0.023 0.000 1.105 16 L CA 1.477 56.247 54.840 -0.117 0.000 0.775 16 L CB -0.728 41.215 42.059 -0.192 0.000 0.913 16 L HN 0.094 nan 8.230 nan 0.000 0.440 17 R N -1.256 119.208 120.500 -0.060 0.000 2.115 17 R HA -0.131 4.238 4.340 0.049 0.000 0.230 17 R C 1.998 178.321 176.300 0.038 0.000 1.111 17 R CA 1.690 57.763 56.100 -0.046 0.000 0.976 17 R CB -0.105 30.103 30.300 -0.153 0.000 0.870 17 R HN 0.344 nan 8.270 nan 0.000 0.445 18 T N 0.230 114.840 114.554 0.095 0.000 2.668 18 T HA -0.097 4.282 4.350 0.049 0.000 0.262 18 T C 1.872 176.793 174.700 0.369 0.000 1.045 18 T CA 1.473 63.694 62.100 0.201 0.000 1.152 18 T CB -0.270 68.713 68.868 0.191 0.000 0.864 18 T HN 0.010 nan 8.240 nan 0.000 0.419 19 V N 1.818 121.932 119.914 0.334 0.000 2.363 19 V HA -0.228 3.921 4.120 0.049 0.000 0.254 19 V C 2.825 179.079 176.094 0.266 0.000 1.074 19 V CA 2.044 64.533 62.300 0.315 0.000 1.069 19 V CB -1.519 30.389 31.823 0.142 0.000 0.659 19 V HN 0.647 nan 8.190 nan 0.000 0.455 20 G N -0.694 108.201 108.800 0.157 0.000 2.471 20 G HA2 -0.198 3.791 3.960 0.049 0.000 0.219 20 G HA3 -0.198 3.791 3.960 0.049 0.000 0.219 20 G C 1.114 176.040 174.900 0.043 0.000 1.125 20 G CA 0.782 45.933 45.100 0.085 0.000 0.775 20 G HN 0.526 nan 8.290 nan 0.000 0.548 21 D N -0.263 120.147 120.400 0.017 0.000 2.312 21 D HA 0.032 4.701 4.640 0.049 0.000 0.211 21 D C 1.551 177.641 176.300 -0.350 0.000 0.964 21 D CA 0.529 54.404 54.000 -0.208 0.000 0.877 21 D CB -0.018 40.569 40.800 -0.355 0.000 0.924 21 D HN 0.453 nan 8.370 nan 0.000 0.515 22 F N -0.527 119.489 119.950 0.110 0.000 2.592 22 F HA 0.273 4.830 4.527 0.049 0.000 0.280 22 F C 0.871 176.722 175.800 0.085 0.000 1.083 22 F CA -0.045 58.037 58.000 0.137 0.000 1.365 22 F CB 0.531 39.646 39.000 0.192 0.000 1.100 22 F HN -0.270 nan 8.300 nan 0.000 0.633 23 L N -0.098 121.259 121.223 0.223 0.000 2.362 23 L HA 0.378 4.747 4.340 0.049 0.000 0.271 23 L C 0.983 177.871 176.870 0.029 0.000 1.002 23 L CA -0.461 54.437 54.840 0.096 0.000 0.818 23 L CB 1.981 44.064 42.059 0.040 0.000 1.298 23 L HN -0.033 nan 8.230 nan 0.000 0.420 24 S N -0.181 115.516 115.700 -0.006 0.000 2.492 24 S HA 0.222 4.721 4.470 0.049 0.000 0.218 24 S C 0.344 174.890 174.600 -0.090 0.000 1.016 24 S CA -0.143 58.040 58.200 -0.028 0.000 0.916 24 S CB 0.240 63.431 63.200 -0.014 0.000 0.791 24 S HN 0.711 nan 8.310 nan 0.000 0.513 25 E N -0.040 120.074 120.200 -0.144 0.000 2.308 25 E HA 0.762 5.141 4.350 0.049 0.000 0.275 25 E C -1.167 175.211 176.600 -0.370 0.000 0.890 25 E CA -0.619 55.621 56.400 -0.267 0.000 0.754 25 E CB 2.370 31.966 29.700 -0.174 0.000 1.207 25 E HN 0.397 nan 8.360 nan 0.000 0.426 26 A N 2.750 125.141 122.820 -0.715 0.000 2.588 26 A HA 0.688 5.037 4.320 0.049 0.000 0.290 26 A C -1.460 175.664 177.584 -0.768 0.000 1.136 26 A CA -0.849 50.781 52.037 -0.678 0.000 0.681 26 A CB 1.508 20.137 19.000 -0.618 0.000 1.282 26 A HN 0.632 nan 8.150 nan 0.000 0.421 27 N N -0.559 117.944 118.700 -0.329 0.000 2.321 27 N HA 0.561 5.330 4.740 0.049 0.000 0.299 27 N C -1.518 174.099 175.510 0.178 0.000 1.048 27 N CA -0.249 52.774 53.050 -0.045 0.000 0.836 27 N CB 1.516 40.020 38.487 0.027 0.000 1.269 27 N HN 0.484 nan 8.380 nan 0.000 0.486 28 F N 2.255 122.478 119.950 0.454 0.000 2.434 28 F HA 0.286 4.840 4.527 0.045 0.000 0.358 28 F C 0.336 176.241 175.800 0.175 0.000 1.136 28 F CA -0.517 57.652 58.000 0.281 0.000 1.157 28 F CB 0.293 39.394 39.000 0.168 0.000 1.167 28 F HN 0.269 nan 8.300 nan 0.000 0.539 29 I N 5.651 126.425 120.570 0.340 0.000 2.276 29 I HA 0.120 4.319 4.170 0.049 0.000 0.290 29 I C -0.267 175.987 176.117 0.228 0.000 1.109 29 I CA -0.470 60.971 61.300 0.235 0.000 1.229 29 I CB 0.709 38.821 38.000 0.187 0.000 1.452 29 I HN 0.268 nan 8.210 nan 0.000 0.497 30 V N 6.832 126.865 119.914 0.198 0.000 2.432 30 V HA 0.567 4.717 4.120 0.049 0.000 0.275 30 V C 0.340 176.543 176.094 0.182 0.000 1.043 30 V CA 0.264 62.678 62.300 0.189 0.000 0.925 30 V CB 1.329 33.219 31.823 0.112 0.000 0.985 30 V HN 0.782 nan 8.190 nan 0.000 0.466 31 T N 2.813 117.516 114.554 0.247 0.000 2.910 31 T HA 0.628 5.007 4.350 0.049 0.000 0.287 31 T C 1.099 175.979 174.700 0.300 0.000 1.050 31 T CA -0.147 62.085 62.100 0.220 0.000 1.011 31 T CB 1.571 70.562 68.868 0.206 0.000 1.195 31 T HN 0.843 nan 8.240 nan 0.000 0.540 32 K N 0.301 120.838 120.400 0.228 0.000 2.211 32 K HA -0.103 4.246 4.320 0.049 0.000 0.204 32 K C 1.821 178.597 176.600 0.292 0.000 1.047 32 K CA 2.001 58.444 56.287 0.261 0.000 0.935 32 K CB -1.229 31.363 32.500 0.154 0.000 0.728 32 K HN 0.894 nan 8.250 nan 0.000 0.452 33 E N -1.082 119.263 120.200 0.241 0.000 2.299 33 E HA 0.237 4.616 4.350 0.049 0.000 0.193 33 E C 1.105 177.842 176.600 0.228 0.000 0.998 33 E CA 0.533 57.072 56.400 0.232 0.000 0.851 33 E CB 0.212 30.046 29.700 0.222 0.000 0.795 33 E HN 0.541 nan 8.360 nan 0.000 0.492 34 G N 0.865 109.769 108.800 0.173 0.000 2.351 34 G HA2 0.270 4.259 3.960 0.049 0.000 0.279 34 G HA3 0.270 4.259 3.960 0.049 0.000 0.279 34 G C -1.695 173.230 174.900 0.042 0.000 1.297 34 G CA -0.909 44.111 45.100 -0.134 0.000 0.886 34 G HN 0.050 nan 8.290 nan 0.000 0.493 35 I N 0.925 121.435 120.570 -0.099 0.000 2.389 35 I HA 0.548 4.747 4.170 0.049 0.000 0.288 35 I C 0.264 176.421 176.117 0.066 0.000 0.999 35 I CA -0.626 60.718 61.300 0.073 0.000 1.129 35 I CB 1.925 39.979 38.000 0.091 0.000 1.288 35 I HN 0.451 nan 8.210 nan 0.000 0.444 36 R N 5.391 126.030 120.500 0.231 0.000 2.514 36 R HA 0.775 5.144 4.340 0.049 0.000 0.301 36 R C -1.692 174.747 176.300 0.232 0.000 0.962 36 R CA -0.541 55.712 56.100 0.255 0.000 0.882 36 R CB 1.987 32.476 30.300 0.316 0.000 1.143 36 R HN 0.429 nan 8.270 nan 0.000 0.452 37 V N 3.678 123.686 119.914 0.156 0.000 2.483 37 V HA 0.456 4.605 4.120 0.049 0.000 0.297 37 V C -0.717 175.369 176.094 -0.015 0.000 1.027 37 V CA -0.520 61.844 62.300 0.107 0.000 0.855 37 V CB 1.566 33.468 31.823 0.132 0.000 0.995 37 V HN 1.006 nan 8.190 nan 0.000 0.424 38 S N 2.748 118.433 115.700 -0.025 0.000 2.651 38 S HA 1.044 5.543 4.470 0.049 0.000 0.279 38 S C -0.348 174.221 174.600 -0.052 0.000 1.148 38 S CA -0.272 57.868 58.200 -0.100 0.000 0.837 38 S CB 2.428 65.631 63.200 0.005 0.000 1.138 38 S HN 1.864 nan 8.310 nan 0.000 0.478 39 G N -0.195 108.573 108.800 -0.053 0.000 2.347 39 G HA2 0.398 4.387 3.960 0.049 0.000 0.303 39 G HA3 0.398 4.387 3.960 0.049 0.000 0.303 39 G C -1.918 173.058 174.900 0.127 0.000 1.481 39 G CA -0.937 44.209 45.100 0.076 0.000 0.914 39 G HN 0.850 nan 8.290 nan 0.000 0.638 40 I N 1.585 122.265 120.570 0.182 0.000 2.460 40 I HA 0.309 4.508 4.170 0.049 0.000 0.298 40 I C 0.172 176.369 176.117 0.133 0.000 0.989 40 I CA -0.965 60.448 61.300 0.187 0.000 1.173 40 I CB 1.803 39.908 38.000 0.175 0.000 1.338 40 I HN 0.730 nan 8.210 nan 0.000 0.456 41 D N 6.121 126.619 120.400 0.163 0.000 2.358 41 D HA 0.121 4.790 4.640 0.049 0.000 0.244 41 D C -2.172 174.211 176.300 0.138 0.000 1.163 41 D CA -1.488 52.622 54.000 0.183 0.000 0.945 41 D CB 0.977 41.958 40.800 0.302 0.000 1.152 41 D HN 0.175 nan 8.370 nan 0.000 0.451 42 P HA -0.140 nan 4.420 nan 0.000 0.218 42 P C 1.464 178.825 177.300 0.101 0.000 1.148 42 P CA 1.783 64.939 63.100 0.093 0.000 0.822 42 P CB -0.020 31.728 31.700 0.081 0.000 0.784 43 S N -1.592 114.192 115.700 0.141 0.000 2.522 43 S HA -0.004 4.495 4.470 0.049 0.000 0.227 43 S C 1.104 175.764 174.600 0.100 0.000 0.986 43 S CA 0.026 58.311 58.200 0.142 0.000 0.929 43 S CB -0.656 62.685 63.200 0.235 0.000 0.769 43 S HN -0.067 nan 8.310 nan 0.000 0.529 44 R N -0.891 119.663 120.500 0.090 0.000 3.989 44 R HA -0.120 4.250 4.340 0.049 0.000 0.377 44 R C 0.692 177.009 176.300 0.028 0.000 1.158 44 R CA 0.932 57.068 56.100 0.060 0.000 1.035 44 R CB -2.614 27.712 30.300 0.044 0.000 1.557 44 R HN 0.512 nan 8.270 nan 0.000 0.551 45 V N -0.282 119.616 119.914 -0.027 0.000 2.725 45 V HA 0.021 4.171 4.120 0.049 0.000 0.247 45 V C 1.124 177.153 176.094 -0.108 0.000 1.058 45 V CA 1.303 63.508 62.300 -0.160 0.000 1.080 45 V CB 0.481 31.980 31.823 -0.541 0.000 0.713 45 V HN 0.029 nan 8.190 nan 0.000 0.465 46 V N 0.718 120.619 119.914 -0.022 0.000 2.448 46 V HA 0.431 4.580 4.120 0.049 0.000 0.295 46 V C -0.865 175.317 176.094 0.148 0.000 1.025 46 V CA -0.628 61.709 62.300 0.062 0.000 0.859 46 V CB 1.738 33.608 31.823 0.078 0.000 0.988 46 V HN 0.323 nan 8.190 nan 0.000 0.431 47 F N 7.516 127.486 119.950 0.034 0.000 2.427 47 F HA 0.806 5.362 4.527 0.049 0.000 0.346 47 F C -0.604 175.204 175.800 0.013 0.000 1.120 47 F CA -0.884 57.132 58.000 0.026 0.000 1.033 47 F CB 1.347 40.357 39.000 0.016 0.000 1.126 47 F HN 0.443 nan 8.300 nan 0.000 0.462 48 L N 3.691 124.382 121.223 -0.887 0.000 2.346 48 L HA 0.674 5.043 4.340 0.049 0.000 0.276 48 L C -1.561 174.614 176.870 -1.158 0.000 1.006 48 L CA -0.657 53.573 54.840 -1.017 0.000 0.817 48 L CB 1.776 43.262 42.059 -0.955 0.000 1.272 48 L HN 0.561 nan 8.230 nan 0.000 0.421 49 D N 3.183 123.091 120.400 -0.819 0.000 2.421 49 D HA 0.486 5.155 4.640 0.049 0.000 0.254 49 D C -1.292 174.880 176.300 -0.212 0.000 1.238 49 D CA -0.042 53.716 54.000 -0.404 0.000 0.919 49 D CB 0.832 41.581 40.800 -0.085 0.000 1.152 49 D HN 0.652 nan 8.370 nan 0.000 0.552 50 I N 3.710 124.162 120.570 -0.197 0.000 2.355 50 I HA 0.369 4.568 4.170 0.049 0.000 0.288 50 I C -0.804 175.255 176.117 -0.096 0.000 0.999 50 I CA -1.080 60.125 61.300 -0.159 0.000 1.163 50 I CB 1.264 39.160 38.000 -0.173 0.000 1.316 50 I HN 0.260 nan 8.210 nan 0.000 0.454 51 F N 7.951 127.615 119.950 -0.476 0.000 2.467 51 F HA 0.634 5.190 4.527 0.049 0.000 0.336 51 F C -1.254 174.261 175.800 -0.474 0.000 1.123 51 F CA -0.743 56.954 58.000 -0.505 0.000 0.964 51 F CB 1.112 39.638 39.000 -0.791 0.000 1.136 51 F HN 0.190 nan 8.300 nan 0.000 0.447 52 L N 8.867 129.495 121.223 -0.992 0.000 2.318 52 L HA 0.473 4.842 4.340 0.049 0.000 0.277 52 L C -2.258 173.935 176.870 -1.128 0.000 1.008 52 L CA -1.989 52.268 54.840 -0.971 0.000 0.846 52 L CB 1.483 43.057 42.059 -0.808 0.000 1.220 52 L HN 0.452 nan 8.230 nan 0.000 0.423 53 P HA 0.070 nan 4.420 nan 0.000 0.273 53 P C 0.617 177.669 177.300 -0.412 0.000 1.250 53 P CA -0.398 62.327 63.100 -0.626 0.000 0.793 53 P CB 0.956 32.551 31.700 -0.175 0.000 1.011 54 S N -0.158 115.340 115.700 -0.337 0.000 2.399 54 S HA -0.155 4.344 4.470 0.049 0.000 0.231 54 S C 1.841 176.374 174.600 -0.112 0.000 1.022 54 S CA 1.608 59.542 58.200 -0.442 0.000 0.983 54 S CB -1.670 61.323 63.200 -0.344 0.000 0.803 54 S HN 0.596 nan 8.310 nan 0.000 0.480 55 S N 0.398 116.047 115.700 -0.085 0.000 2.447 55 S HA -0.083 4.416 4.470 0.049 0.000 0.233 55 S C 1.571 176.103 174.600 -0.113 0.000 1.006 55 S CA 0.608 58.779 58.200 -0.047 0.000 0.957 55 S CB -1.106 62.081 63.200 -0.022 0.000 0.773 55 S HN 0.652 nan 8.310 nan 0.000 0.507 56 Y N 1.995 122.055 120.300 -0.400 0.000 2.384 56 Y HA 0.122 4.700 4.550 0.047 0.000 0.289 56 Y C -0.085 175.435 175.900 -0.634 0.000 1.152 56 Y CA 0.495 58.239 58.100 -0.594 0.000 1.258 56 Y CB -0.135 37.780 38.460 -0.910 0.000 0.979 56 Y HN 0.187 nan 8.280 nan 0.000 0.549 57 F N 0.416 120.354 119.950 -0.019 0.000 2.458 57 F HA 0.511 5.067 4.527 0.047 0.000 0.330 57 F C 0.564 176.344 175.800 -0.033 0.000 1.082 57 F CA -0.644 57.340 58.000 -0.025 0.000 0.995 57 F CB 0.711 39.739 39.000 0.047 0.000 1.170 57 F HN -0.102 nan 8.300 nan 0.000 0.478 58 E N 1.501 121.788 120.200 0.145 0.000 1.932 58 E HA 0.502 4.881 4.350 0.049 0.000 0.259 58 E C 0.340 176.996 176.600 0.093 0.000 1.099 58 E CA -0.341 56.101 56.400 0.071 0.000 0.970 58 E CB -0.083 29.626 29.700 0.014 0.000 1.143 58 E HN 1.263 nan 8.360 nan 0.000 0.441 59 G N 0.939 109.815 108.800 0.126 0.000 3.439 59 G HA2 0.139 4.128 3.960 0.049 0.000 0.684 59 G HA3 0.139 4.128 3.960 0.049 0.000 0.684 59 G C -0.603 174.395 174.900 0.165 0.000 1.005 59 G CA -0.319 44.846 45.100 0.109 0.000 0.837 59 G HN 1.435 nan 8.290 nan 0.000 0.470 60 F N 2.344 122.285 119.950 -0.014 0.000 2.588 60 F HA 0.750 5.305 4.527 0.047 0.000 0.314 60 F C -0.484 175.278 175.800 -0.064 0.000 1.134 60 F CA -0.686 57.273 58.000 -0.069 0.000 0.961 60 F CB 1.712 40.710 39.000 -0.003 0.000 1.239 60 F HN 0.561 nan 8.300 nan 0.000 0.448 61 E N 4.075 123.777 120.200 -0.830 0.000 2.366 61 E HA 0.628 5.008 4.350 0.049 0.000 0.278 61 E C -1.884 174.267 176.600 -0.748 0.000 0.923 61 E CA -1.179 54.844 56.400 -0.629 0.000 0.761 61 E CB 3.167 32.696 29.700 -0.284 0.000 1.231 61 E HN 0.440 nan 8.360 nan 0.000 0.443 62 V N 1.626 121.259 119.914 -0.467 0.000 2.668 62 V HA 0.209 4.358 4.120 0.049 0.000 0.304 62 V C 0.284 176.289 176.094 -0.150 0.000 1.071 62 V CA -0.137 61.983 62.300 -0.301 0.000 0.894 62 V CB 1.903 33.584 31.823 -0.236 0.000 1.008 62 V HN 0.791 nan 8.190 nan 0.000 0.425 63 S N 4.481 120.110 115.700 -0.118 0.000 2.481 63 S HA 0.124 4.623 4.470 0.049 0.000 0.231 63 S C 0.723 175.299 174.600 -0.040 0.000 0.996 63 S CA 1.156 59.313 58.200 -0.072 0.000 0.942 63 S CB -0.060 63.101 63.200 -0.065 0.000 0.768 63 S HN 0.836 nan 8.310 nan 0.000 0.520 64 Q N -1.153 118.627 119.800 -0.032 0.000 2.712 64 Q HA 0.601 4.970 4.340 0.049 0.000 0.267 64 Q C 1.361 177.367 176.000 0.011 0.000 1.062 64 Q CA 0.131 55.930 55.803 -0.007 0.000 0.888 64 Q CB 0.612 29.349 28.738 -0.001 0.000 1.374 64 Q HN 0.157 nan 8.270 nan 0.000 0.498 65 E N 0.822 121.036 120.200 0.024 0.000 2.107 65 E HA -0.039 4.341 4.350 0.049 0.000 0.191 65 E C 0.252 176.885 176.600 0.056 0.000 0.982 65 E CA 1.458 57.882 56.400 0.040 0.000 0.809 65 E CB 0.250 29.972 29.700 0.036 0.000 0.756 65 E HN 0.312 nan 8.360 nan 0.000 0.459 66 K N -0.868 119.562 120.400 0.050 0.000 2.543 66 K HA 0.421 4.770 4.320 0.049 0.000 0.255 66 K C -1.966 174.668 176.600 0.056 0.000 0.934 66 K CA -0.434 55.893 56.287 0.066 0.000 0.810 66 K CB 2.085 34.625 32.500 0.068 0.000 1.315 66 K HN 0.180 nan 8.250 nan 0.000 0.433 67 E N 4.753 124.995 120.200 0.070 0.000 2.263 67 E HA 0.343 4.722 4.350 0.049 0.000 0.268 67 E C -1.357 175.304 176.600 0.102 0.000 0.884 67 E CA -0.652 55.787 56.400 0.065 0.000 0.766 67 E CB 1.259 30.980 29.700 0.035 0.000 1.196 67 E HN 0.489 nan 8.360 nan 0.000 0.416 68 I N 6.315 126.945 120.570 0.100 0.000 2.328 68 I HA 0.318 4.517 4.170 0.049 0.000 0.287 68 I C -0.463 175.742 176.117 0.147 0.000 1.012 68 I CA -0.577 60.798 61.300 0.126 0.000 1.195 68 I CB 0.964 39.018 38.000 0.091 0.000 1.350 68 I HN 0.451 nan 8.210 nan 0.000 0.464 69 I N 6.050 126.759 120.570 0.231 0.000 2.330 69 I HA 0.360 4.559 4.170 0.049 0.000 0.286 69 I C 0.819 177.138 176.117 0.335 0.000 1.025 69 I CA -0.410 61.060 61.300 0.284 0.000 1.197 69 I CB 1.192 39.417 38.000 0.376 0.000 1.358 69 I HN 0.564 nan 8.210 nan 0.000 0.467 70 G N 6.670 115.593 108.800 0.206 0.000 2.370 70 G HA2 0.578 4.567 3.960 0.049 0.000 0.272 70 G HA3 0.578 4.567 3.960 0.049 0.000 0.272 70 G C -0.799 174.213 174.900 0.187 0.000 1.208 70 G CA -0.195 44.968 45.100 0.103 0.000 0.856 70 G HN 0.596 nan 8.290 nan 0.000 0.500 71 F N -0.903 119.010 119.950 -0.063 0.000 2.601 71 F HA 0.828 5.381 4.527 0.043 0.000 0.309 71 F C -0.031 175.733 175.800 -0.060 0.000 1.089 71 F CA -1.699 56.271 58.000 -0.050 0.000 0.940 71 F CB 1.009 39.970 39.000 -0.065 0.000 1.273 71 F HN 0.654 nan 8.300 nan 0.000 0.450 72 K N 2.443 122.890 120.400 0.078 0.000 2.276 72 K HA 0.518 4.867 4.320 0.049 0.000 0.283 72 K C 0.086 176.765 176.600 0.131 0.000 1.044 72 K CA -0.350 55.947 56.287 0.017 0.000 0.944 72 K CB 0.699 33.220 32.500 0.036 0.000 1.012 72 K HN 0.911 nan 8.250 nan 0.000 0.472 73 L N 1.214 122.473 121.223 0.060 0.000 2.027 73 L HA -0.141 4.228 4.340 0.049 0.000 0.206 73 L C 2.958 179.892 176.870 0.106 0.000 1.074 73 L CA 2.223 57.150 54.840 0.145 0.000 0.745 73 L CB -0.023 42.078 42.059 0.069 0.000 0.898 73 L HN 0.995 nan 8.230 nan 0.000 0.433 74 E N -0.548 119.685 120.200 0.056 0.000 2.153 74 E HA -0.255 4.124 4.350 0.049 0.000 0.194 74 E C 1.372 177.995 176.600 0.038 0.000 0.988 74 E CA 1.526 57.946 56.400 0.034 0.000 0.811 74 E CB -0.294 29.416 29.700 0.018 0.000 0.746 74 E HN 0.452 nan 8.360 nan 0.000 0.466 75 D N 0.934 121.370 120.400 0.060 0.000 2.084 75 D HA -0.118 4.551 4.640 0.049 0.000 0.196 75 D C 2.243 178.572 176.300 0.048 0.000 0.985 75 D CA 1.511 55.546 54.000 0.059 0.000 0.826 75 D CB -0.097 40.752 40.800 0.081 0.000 0.978 75 D HN 0.138 nan 8.370 nan 0.000 0.456 76 V N 1.699 121.667 119.914 0.090 0.000 2.407 76 V HA -0.232 3.917 4.120 0.049 0.000 0.248 76 V C 1.979 178.086 176.094 0.022 0.000 1.055 76 V CA 1.479 63.813 62.300 0.057 0.000 1.049 76 V CB -0.496 31.366 31.823 0.065 0.000 0.662 76 V HN 0.100 nan 8.190 nan 0.000 0.455 77 N N 0.258 118.974 118.700 0.026 0.000 2.142 77 N HA -0.132 4.637 4.740 0.049 0.000 0.186 77 N C 1.516 177.000 175.510 -0.043 0.000 1.023 77 N CA 1.403 54.445 53.050 -0.013 0.000 0.852 77 N CB -0.421 38.056 38.487 -0.016 0.000 0.998 77 N HN 0.449 nan 8.380 nan 0.000 0.424 78 D N 0.366 120.742 120.400 -0.040 0.000 2.117 78 D HA -0.067 4.602 4.640 0.049 0.000 0.197 78 D C 1.995 178.220 176.300 -0.126 0.000 0.987 78 D CA 0.624 54.587 54.000 -0.062 0.000 0.829 78 D CB -0.259 40.520 40.800 -0.034 0.000 0.961 78 D HN 0.268 nan 8.370 nan 0.000 0.460 79 I N 0.454 120.917 120.570 -0.178 0.000 2.142 79 I HA -0.230 3.969 4.170 0.049 0.000 0.240 79 I C 2.342 178.390 176.117 -0.115 0.000 1.078 79 I CA 0.761 61.821 61.300 -0.400 0.000 1.343 79 I CB -0.148 37.590 38.000 -0.436 0.000 1.046 79 I HN -0.021 nan 8.210 nan 0.000 0.405 80 L N 0.851 122.091 121.223 0.028 0.000 2.261 80 L HA -0.241 4.128 4.340 0.049 0.000 0.216 80 L C 2.894 179.777 176.870 0.022 0.000 1.114 80 L CA 1.459 56.402 54.840 0.173 0.000 0.777 80 L CB -0.941 41.187 42.059 0.116 0.000 0.910 80 L HN 0.287 nan 8.230 nan 0.000 0.440 81 K N 0.132 120.491 120.400 -0.069 0.000 2.504 81 K HA -0.061 4.288 4.320 0.049 0.000 0.195 81 K C 1.861 178.376 176.600 -0.142 0.000 1.036 81 K CA 0.745 56.965 56.287 -0.113 0.000 0.984 81 K CB -0.457 31.985 32.500 -0.097 0.000 0.788 81 K HN 0.287 nan 8.250 nan 0.000 0.488 82 R N -0.058 120.328 120.500 -0.190 0.000 2.359 82 R HA 0.134 4.504 4.340 0.049 0.000 0.231 82 R C 0.359 176.307 176.300 -0.587 0.000 0.913 82 R CA -0.078 55.874 56.100 -0.248 0.000 1.075 82 R CB -0.436 29.801 30.300 -0.105 0.000 1.087 82 R HN 0.304 nan 8.270 nan 0.000 0.515 83 V N 1.968 121.432 119.914 -0.750 0.000 2.763 83 V HA 0.048 4.197 4.120 0.049 0.000 0.306 83 V C 0.354 176.183 176.094 -0.442 0.000 1.059 83 V CA 0.187 61.938 62.300 -0.915 0.000 1.138 83 V CB 0.453 32.024 31.823 -0.420 0.000 0.940 83 V HN 0.083 nan 8.190 nan 0.000 0.489 84 L N 5.811 126.806 121.223 -0.380 0.000 2.400 84 L HA 0.516 4.885 4.340 0.049 0.000 0.264 84 L C 1.778 178.582 176.870 -0.109 0.000 1.061 84 L CA -0.088 54.636 54.840 -0.192 0.000 0.799 84 L CB 0.871 42.828 42.059 -0.171 0.000 1.240 84 L HN 0.770 nan 8.230 nan 0.000 0.461 85 K N -0.070 120.292 120.400 -0.062 0.000 2.032 85 K HA -0.156 4.193 4.320 0.049 0.000 0.209 85 K C 1.163 177.750 176.600 -0.022 0.000 1.048 85 K CA 2.098 58.367 56.287 -0.029 0.000 0.927 85 K CB -0.630 31.859 32.500 -0.018 0.000 0.712 85 K HN 0.731 nan 8.250 nan 0.000 0.441 86 D N 0.574 120.958 120.400 -0.028 0.000 2.340 86 D HA 0.075 4.745 4.640 0.049 0.000 0.220 86 D C -0.455 175.836 176.300 -0.015 0.000 1.039 86 D CA -0.091 53.899 54.000 -0.017 0.000 0.866 86 D CB -0.076 40.715 40.800 -0.014 0.000 0.913 86 D HN 0.449 nan 8.370 nan 0.000 0.523 87 D N 0.476 120.861 120.400 -0.025 0.000 2.357 87 D HA 0.146 4.815 4.640 0.049 0.000 0.242 87 D C 0.532 176.866 176.300 0.056 0.000 1.153 87 D CA 0.402 54.405 54.000 0.006 0.000 0.918 87 D CB 0.887 41.675 40.800 -0.022 0.000 1.181 87 D HN -0.037 nan 8.370 nan 0.000 0.435 88 T N -0.838 113.767 114.554 0.084 0.000 2.840 88 T HA 0.471 4.850 4.350 0.049 0.000 0.287 88 T C -0.381 174.376 174.700 0.095 0.000 0.991 88 T CA -1.007 61.137 62.100 0.073 0.000 0.964 88 T CB 0.877 69.760 68.868 0.025 0.000 0.954 88 T HN 0.172 nan 8.240 nan 0.000 0.438 89 L N 4.002 125.279 121.223 0.090 0.000 2.380 89 L HA 0.688 5.057 4.340 0.049 0.000 0.273 89 L C -0.438 176.361 176.870 -0.119 0.000 1.138 89 L CA -0.575 54.258 54.840 -0.012 0.000 0.832 89 L CB 0.542 42.599 42.059 -0.004 0.000 1.124 89 L HN 0.854 nan 8.230 nan 0.000 0.454 90 I N 5.322 125.786 120.570 -0.177 0.000 2.439 90 I HA 0.396 4.595 4.170 0.049 0.000 0.285 90 I C -1.554 174.425 176.117 -0.229 0.000 1.021 90 I CA -0.692 60.499 61.300 -0.181 0.000 1.091 90 I CB 1.133 39.058 38.000 -0.125 0.000 1.242 90 I HN 0.510 nan 8.210 nan 0.000 0.439 91 L N 7.605 128.659 121.223 -0.281 0.000 2.276 91 L HA 0.571 4.940 4.340 0.049 0.000 0.286 91 L C 0.278 176.991 176.870 -0.262 0.000 1.061 91 L CA 0.193 54.852 54.840 -0.300 0.000 0.807 91 L CB 1.402 43.203 42.059 -0.431 0.000 1.177 91 L HN 0.712 nan 8.230 nan 0.000 0.429 92 S N 1.179 116.760 115.700 -0.198 0.000 2.595 92 S HA 0.978 5.477 4.470 0.049 0.000 0.281 92 S C -0.646 173.883 174.600 -0.118 0.000 1.117 92 S CA -0.483 57.618 58.200 -0.165 0.000 0.873 92 S CB 2.086 65.206 63.200 -0.133 0.000 1.108 92 S HN 0.622 nan 8.310 nan 0.000 0.477 93 S N 1.165 116.806 115.700 -0.098 0.000 2.533 93 S HA 0.711 5.210 4.470 0.049 0.000 0.271 93 S C -0.784 173.790 174.600 -0.044 0.000 1.143 93 S CA -0.867 57.302 58.200 -0.050 0.000 0.891 93 S CB 1.410 64.593 63.200 -0.028 0.000 1.105 93 S HN 1.063 nan 8.310 nan 0.000 0.468 94 N N 0.765 119.452 118.700 -0.021 0.000 3.470 94 N HA 0.301 5.070 4.740 0.049 0.000 0.361 94 N C 0.861 176.370 175.510 -0.002 0.000 1.536 94 N CA -0.295 52.744 53.050 -0.018 0.000 0.642 94 N CB -0.410 38.065 38.487 -0.020 0.000 2.002 94 N HN 0.686 nan 8.380 nan 0.000 0.620 95 E N -0.547 119.653 120.200 -0.000 0.000 2.268 95 E HA -0.026 4.353 4.350 0.049 0.000 0.195 95 E C 0.612 177.221 176.600 0.016 0.000 0.995 95 E CA 1.373 57.777 56.400 0.007 0.000 0.836 95 E CB -0.097 29.605 29.700 0.004 0.000 0.763 95 E HN 0.444 nan 8.360 nan 0.000 0.491 96 S N -0.796 114.914 115.700 0.017 0.000 2.648 96 S HA 0.242 4.741 4.470 0.049 0.000 0.270 96 S C 0.331 174.950 174.600 0.032 0.000 1.082 96 S CA 0.390 58.604 58.200 0.024 0.000 1.116 96 S CB 0.486 63.697 63.200 0.019 0.000 1.040 96 S HN 0.457 nan 8.310 nan 0.000 0.572 97 K N 0.979 121.396 120.400 0.028 0.000 2.371 97 K HA 0.784 5.133 4.320 0.049 0.000 0.251 97 K C -1.252 175.369 176.600 0.035 0.000 0.934 97 K CA -0.715 55.593 56.287 0.034 0.000 0.798 97 K CB 1.099 33.613 32.500 0.024 0.000 1.204 97 K HN 0.234 nan 8.250 nan 0.000 0.427 98 L N 1.243 122.499 121.223 0.054 0.000 2.282 98 L HA 0.693 5.062 4.340 0.049 0.000 0.288 98 L C -0.442 176.443 176.870 0.026 0.000 1.033 98 L CA 0.255 55.123 54.840 0.048 0.000 0.807 98 L CB 1.807 43.927 42.059 0.102 0.000 1.209 98 L HN 0.708 nan 8.230 nan 0.000 0.423 99 T N 6.575 121.119 114.554 -0.016 0.000 2.807 99 T HA 0.599 4.978 4.350 0.049 0.000 0.279 99 T C -0.481 174.171 174.700 -0.081 0.000 0.993 99 T CA -0.336 61.747 62.100 -0.028 0.000 0.970 99 T CB 1.007 69.850 68.868 -0.041 0.000 0.950 99 T HN 0.476 nan 8.240 nan 0.000 0.441 100 L N 3.200 124.376 121.223 -0.078 0.000 2.325 100 L HA 0.554 4.923 4.340 0.049 0.000 0.281 100 L C -0.090 176.619 176.870 -0.268 0.000 1.004 100 L CA -0.800 53.916 54.840 -0.207 0.000 0.823 100 L CB 1.675 43.588 42.059 -0.244 0.000 1.236 100 L HN 0.585 nan 8.230 nan 0.000 0.415 101 T N 2.629 116.984 114.554 -0.331 0.000 2.786 101 T HA 0.533 4.912 4.350 0.049 0.000 0.283 101 T C -0.436 174.064 174.700 -0.334 0.000 0.992 101 T CA -0.320 61.623 62.100 -0.261 0.000 0.954 101 T CB 0.701 69.491 68.868 -0.131 0.000 0.934 101 T HN 0.111 nan 8.240 nan 0.000 0.440 102 F N 2.147 122.123 119.950 0.043 0.000 2.411 102 F HA 0.414 4.964 4.527 0.039 0.000 0.350 102 F C 0.740 176.498 175.800 -0.069 0.000 1.114 102 F CA -0.848 57.144 58.000 -0.013 0.000 1.135 102 F CB 0.905 39.901 39.000 -0.006 0.000 1.120 102 F HN 0.448 nan 8.300 nan 0.000 0.495 103 D N 2.478 122.941 120.400 0.106 0.000 2.440 103 D HA 0.585 5.254 4.640 0.049 0.000 0.239 103 D C 0.012 176.311 176.300 -0.002 0.000 1.084 103 D CA -0.149 53.864 54.000 0.022 0.000 0.843 103 D CB 1.060 41.867 40.800 0.011 0.000 1.097 103 D HN 0.635 nan 8.370 nan 0.000 0.531 104 G N 2.609 111.376 108.800 -0.055 0.000 3.495 104 G HA2 0.022 4.011 3.960 0.049 0.000 0.178 104 G HA3 0.022 4.011 3.960 0.049 0.000 0.178 104 G C 0.650 175.533 174.900 -0.027 0.000 1.262 104 G CA -0.233 44.835 45.100 -0.053 0.000 1.096 104 G HN 0.435 nan 8.290 nan 0.000 0.727 105 E N -0.716 119.469 120.200 -0.025 0.000 2.118 105 E HA 0.020 4.399 4.350 0.049 0.000 0.195 105 E C 0.371 177.106 176.600 0.225 0.000 0.992 105 E CA 1.103 57.563 56.400 0.100 0.000 0.804 105 E CB -0.107 29.693 29.700 0.168 0.000 0.741 105 E HN 0.316 nan 8.360 nan 0.000 0.458 106 F N -2.657 117.312 119.950 0.032 0.000 2.685 106 F HA 0.507 5.059 4.527 0.043 0.000 0.315 106 F C -0.883 174.947 175.800 0.049 0.000 1.126 106 F CA -1.273 56.746 58.000 0.031 0.000 0.950 106 F CB 1.155 40.168 39.000 0.022 0.000 1.360 106 F HN -0.465 nan 8.300 nan 0.000 0.469 107 T N 1.804 116.459 114.554 0.168 0.000 2.799 107 T HA 0.683 5.062 4.350 0.049 0.000 0.286 107 T C -0.834 173.938 174.700 0.119 0.000 0.973 107 T CA -0.801 61.339 62.100 0.067 0.000 1.035 107 T CB 0.808 69.717 68.868 0.069 0.000 0.932 107 T HN 0.766 nan 8.240 nan 0.000 0.469 108 R N 0.607 121.140 120.500 0.055 0.000 2.510 108 R HA 0.639 5.008 4.340 0.049 0.000 0.287 108 R C -1.072 175.246 176.300 0.030 0.000 1.084 108 R CA -0.899 55.239 56.100 0.063 0.000 0.934 108 R CB 1.093 31.463 30.300 0.117 0.000 1.201 108 R HN 0.609 nan 8.270 nan 0.000 0.431 109 S N 2.070 117.716 115.700 -0.090 0.000 2.532 109 S HA 0.714 5.213 4.470 0.049 0.000 0.301 109 S C -0.690 173.787 174.600 -0.204 0.000 1.083 109 S CA -0.848 57.304 58.200 -0.080 0.000 1.025 109 S CB 1.041 64.204 63.200 -0.062 0.000 1.056 109 S HN 0.397 nan 8.310 nan 0.000 0.494 110 F N 0.735 120.648 119.950 -0.062 0.000 2.469 110 F HA 0.482 5.024 4.527 0.024 0.000 0.332 110 F C 0.622 176.404 175.800 -0.030 0.000 1.103 110 F CA -0.676 57.314 58.000 -0.018 0.000 0.979 110 F CB 1.712 40.715 39.000 0.005 0.000 1.137 110 F HN 0.591 nan 8.300 nan 0.000 0.463 111 E N 4.137 124.423 120.200 0.143 0.000 2.183 111 E HA 0.626 5.005 4.350 0.049 0.000 0.271 111 E C -1.224 175.439 176.600 0.105 0.000 0.919 111 E CA -0.757 55.696 56.400 0.089 0.000 0.781 111 E CB 2.643 32.369 29.700 0.043 0.000 1.140 111 E HN 0.483 nan 8.360 nan 0.000 0.402 112 L N 3.780 125.058 121.223 0.091 0.000 2.385 112 L HA 0.420 4.789 4.340 0.049 0.000 0.273 112 L C -2.345 174.574 176.870 0.082 0.000 0.990 112 L CA -2.407 52.489 54.840 0.094 0.000 0.821 112 L CB 2.118 44.243 42.059 0.110 0.000 1.279 112 L HN 0.284 nan 8.230 nan 0.000 0.412 113 P HA 0.040 nan 4.420 nan 0.000 0.268 113 P C -0.429 176.917 177.300 0.076 0.000 1.204 113 P CA -0.511 62.626 63.100 0.063 0.000 0.768 113 P CB 0.765 32.496 31.700 0.051 0.000 0.842 114 L N 3.984 125.251 121.223 0.073 0.000 2.573 114 L HA -0.012 4.357 4.340 0.049 0.000 0.290 114 L C 0.840 177.752 176.870 0.070 0.000 1.247 114 L CA 0.896 55.786 54.840 0.084 0.000 0.876 114 L CB -0.676 41.424 42.059 0.069 0.000 1.123 114 L HN 0.347 nan 8.230 nan 0.000 0.505 115 I N 2.955 123.570 120.570 0.075 0.000 2.603 115 I HA 0.252 4.452 4.170 0.049 0.000 0.300 115 I C -0.356 175.778 176.117 0.029 0.000 1.017 115 I CA -0.894 60.432 61.300 0.043 0.000 1.098 115 I CB 1.710 39.729 38.000 0.031 0.000 1.279 115 I HN 0.450 nan 8.210 nan 0.000 0.437 116 Q N 4.981 124.790 119.800 0.015 0.000 2.294 116 Q HA 0.431 4.800 4.340 0.049 0.000 0.257 116 Q C -0.915 175.078 176.000 -0.012 0.000 0.955 116 Q CA -0.175 55.632 55.803 0.008 0.000 0.936 116 Q CB 2.021 30.765 28.738 0.010 0.000 1.188 116 Q HN 0.461 nan 8.270 nan 0.000 0.420 117 V N 0.309 120.211 119.914 -0.021 0.000 2.733 117 V HA 0.518 4.667 4.120 0.049 0.000 0.306 117 V C -0.651 175.425 176.094 -0.029 0.000 1.084 117 V CA -0.396 61.878 62.300 -0.043 0.000 0.905 117 V CB 1.695 33.458 31.823 -0.100 0.000 1.010 117 V HN 0.869 nan 8.190 nan 0.000 0.424 118 E N 3.274 123.461 120.200 -0.022 0.000 2.498 118 E HA 0.340 4.719 4.350 0.049 0.000 0.252 118 E C 0.628 177.224 176.600 -0.007 0.000 1.025 118 E CA 0.313 56.707 56.400 -0.009 0.000 0.938 118 E CB 0.448 30.145 29.700 -0.006 0.000 0.947 118 E HN 1.771 nan 8.360 nan 0.000 0.478 119 S N 1.509 117.212 115.700 0.005 0.000 4.087 119 S HA 0.319 4.818 4.470 0.049 0.000 0.213 119 S C 0.205 174.819 174.600 0.023 0.000 1.415 119 S CA 0.065 58.276 58.200 0.019 0.000 0.893 119 S CB 0.264 63.483 63.200 0.031 0.000 1.529 119 S HN 0.547 nan 8.310 nan 0.000 0.457 120 T N 2.883 117.450 114.554 0.021 0.000 3.331 120 T HA 0.363 4.742 4.350 0.049 0.000 0.381 120 T C 0.127 174.853 174.700 0.044 0.000 1.656 120 T CA -0.498 61.612 62.100 0.016 0.000 1.453 120 T CB -0.472 68.397 68.868 0.002 0.000 1.066 120 T HN 0.628 nan 8.240 nan 0.000 0.655 121 S N 5.129 120.881 115.700 0.085 0.000 2.549 121 S HA 0.059 4.558 4.470 0.049 0.000 0.278 121 S C -1.532 173.045 174.600 -0.038 0.000 1.344 121 S CA -0.751 57.488 58.200 0.065 0.000 1.025 121 S CB 0.397 63.686 63.200 0.148 0.000 0.851 121 S HN 0.515 nan 8.310 nan 0.000 0.530 122 P HA 0.200 nan 4.420 nan 0.000 0.212 122 P C -2.299 174.604 177.300 -0.661 0.000 1.163 122 P CA 0.761 63.644 63.100 -0.361 0.000 0.892 122 P CB -0.543 30.909 31.700 -0.413 0.000 0.766 123 P HA 0.285 nan 4.420 nan 0.000 0.253 123 P C -0.332 176.737 177.300 -0.385 0.000 1.599 123 P CA -0.058 62.810 63.100 -0.388 0.000 1.189 123 P CB 2.187 33.760 31.700 -0.211 0.000 1.347 124 S N 2.689 118.089 115.700 -0.500 0.000 3.952 124 S HA 0.145 4.644 4.470 0.049 0.000 0.211 124 S C 0.037 174.408 174.600 -0.382 0.000 1.098 124 S CA 0.183 58.116 58.200 -0.445 0.000 0.954 124 S CB -0.042 62.810 63.200 -0.581 0.000 1.222 124 S HN 0.167 nan 8.310 nan 0.000 0.585 125 V N 3.437 123.082 119.914 -0.449 0.000 2.407 125 V HA 0.674 4.824 4.120 0.049 0.000 0.278 125 V C -0.707 175.259 176.094 -0.214 0.000 1.037 125 V CA -0.094 61.994 62.300 -0.353 0.000 0.900 125 V CB 1.238 32.801 31.823 -0.433 0.000 0.983 125 V HN 0.617 nan 8.190 nan 0.000 0.459 126 N N 4.987 123.580 118.700 -0.179 0.000 2.595 126 N HA 0.355 5.124 4.740 0.049 0.000 0.291 126 N C -1.113 174.310 175.510 -0.145 0.000 1.706 126 N CA -0.245 52.725 53.050 -0.134 0.000 0.867 126 N CB 0.200 38.616 38.487 -0.119 0.000 1.414 126 N HN 0.600 nan 8.380 nan 0.000 0.492 127 L N 0.394 121.512 121.223 -0.174 0.000 2.325 127 L HA 0.531 4.900 4.340 0.049 0.000 0.279 127 L C 0.094 176.799 176.870 -0.275 0.000 1.054 127 L CA -0.491 54.159 54.840 -0.318 0.000 0.804 127 L CB 1.620 43.352 42.059 -0.545 0.000 1.200 127 L HN 0.049 nan 8.230 nan 0.000 0.436 128 E N 2.374 122.382 120.200 -0.319 0.000 2.216 128 E HA 0.395 4.774 4.350 0.049 0.000 0.260 128 E C -1.463 175.023 176.600 -0.191 0.000 0.880 128 E CA -0.523 55.796 56.400 -0.135 0.000 0.765 128 E CB 1.753 31.425 29.700 -0.048 0.000 1.174 128 E HN 0.224 nan 8.360 nan 0.000 0.417 129 F N 3.177 123.184 119.950 0.095 0.000 2.379 129 F HA 0.260 4.816 4.527 0.048 0.000 0.332 129 F C -0.841 174.997 175.800 0.064 0.000 1.096 129 F CA -1.765 56.302 58.000 0.112 0.000 1.105 129 F CB 0.560 39.700 39.000 0.233 0.000 1.189 129 F HN 0.415 nan 8.300 nan 0.000 0.515 130 P HA -0.026 nan 4.420 nan 0.000 0.231 130 P C -0.365 177.011 177.300 0.126 0.000 1.168 130 P CA 0.988 64.152 63.100 0.105 0.000 0.779 130 P CB 0.369 32.099 31.700 0.050 0.000 0.844 131 F N 0.394 120.303 119.950 -0.068 0.000 2.547 131 F HA 0.609 5.165 4.527 0.048 0.000 0.316 131 F C -0.350 175.399 175.800 -0.085 0.000 1.121 131 F CA -0.603 57.319 58.000 -0.130 0.000 0.911 131 F CB 1.603 40.390 39.000 -0.356 0.000 1.179 131 F HN -0.325 nan 8.300 nan 0.000 0.443 132 K N 3.340 123.346 120.400 -0.657 0.000 2.427 132 K HA 0.961 5.310 4.320 0.049 0.000 0.252 132 K C -1.855 174.339 176.600 -0.677 0.000 0.931 132 K CA -0.383 55.538 56.287 -0.611 0.000 0.793 132 K CB 1.536 33.693 32.500 -0.572 0.000 1.211 132 K HN 1.231 nan 8.250 nan 0.000 0.426 133 A N 1.808 124.382 122.820 -0.410 0.000 2.427 133 A HA 0.668 5.017 4.320 0.049 0.000 0.298 133 A C -0.925 176.536 177.584 -0.205 0.000 1.036 133 A CA -0.536 51.369 52.037 -0.221 0.000 0.701 133 A CB 1.255 20.313 19.000 0.096 0.000 1.250 133 A HN 0.628 nan 8.150 nan 0.000 0.412 134 Q N 0.839 120.539 119.800 -0.167 0.000 2.241 134 Q HA 0.651 5.020 4.340 0.049 0.000 0.254 134 Q C -1.122 174.831 176.000 -0.079 0.000 0.917 134 Q CA -0.547 55.176 55.803 -0.133 0.000 0.919 134 Q CB 2.049 30.716 28.738 -0.119 0.000 1.237 134 Q HN 0.787 nan 8.270 nan 0.000 0.434 135 L N -0.934 120.248 121.223 -0.068 0.000 2.671 135 L HA 0.543 4.912 4.340 0.049 0.000 0.259 135 L C -1.398 175.462 176.870 -0.016 0.000 1.021 135 L CA -1.036 53.784 54.840 -0.033 0.000 0.871 135 L CB 0.863 42.914 42.059 -0.013 0.000 1.472 135 L HN 0.401 nan 8.230 nan 0.000 0.410 136 L N 1.253 122.479 121.223 0.005 0.000 2.410 136 L HA 0.279 4.648 4.340 0.049 0.000 0.273 136 L C 1.313 178.224 176.870 0.068 0.000 1.152 136 L CA 0.116 54.971 54.840 0.025 0.000 0.855 136 L CB 1.151 43.220 42.059 0.016 0.000 1.129 136 L HN 0.937 nan 8.230 nan 0.000 0.463 137 T N 2.317 116.926 114.554 0.092 0.000 2.778 137 T HA -0.196 4.183 4.350 0.049 0.000 0.269 137 T C 1.764 176.567 174.700 0.172 0.000 1.050 137 T CA 1.516 63.718 62.100 0.170 0.000 1.137 137 T CB -0.266 68.708 68.868 0.176 0.000 0.860 137 T HN 0.467 nan 8.240 nan 0.000 0.468 138 I N 2.226 122.847 120.570 0.085 0.000 2.127 138 I HA -0.229 3.970 4.170 0.049 0.000 0.241 138 I C 3.033 179.175 176.117 0.042 0.000 1.075 138 I CA 1.789 63.116 61.300 0.044 0.000 1.334 138 I CB -1.221 36.785 38.000 0.010 0.000 1.040 138 I HN 0.388 nan 8.210 nan 0.000 0.405 139 T N -0.939 113.639 114.554 0.041 0.000 2.821 139 T HA -0.196 4.183 4.350 0.049 0.000 0.267 139 T C 1.816 176.518 174.700 0.003 0.000 1.046 139 T CA 0.888 62.989 62.100 0.001 0.000 1.139 139 T CB -0.876 67.980 68.868 -0.020 0.000 0.871 139 T HN 0.327 nan 8.240 nan 0.000 0.454 140 F N 2.902 122.813 119.950 -0.066 0.000 2.095 140 F HA 0.081 4.636 4.527 0.047 0.000 0.298 140 F C 2.625 178.413 175.800 -0.020 0.000 1.104 140 F CA 1.113 59.079 58.000 -0.056 0.000 1.232 140 F CB -0.800 38.217 39.000 0.029 0.000 0.987 140 F HN 0.262 nan 8.300 nan 0.000 0.475 141 A N -0.626 122.241 122.820 0.078 0.000 2.015 141 A HA -0.158 4.191 4.320 0.049 0.000 0.219 141 A C 1.771 179.292 177.584 -0.106 0.000 1.163 141 A CA 1.913 53.933 52.037 -0.027 0.000 0.646 141 A CB -1.031 17.996 19.000 0.046 0.000 0.806 141 A HN 0.504 nan 8.150 nan 0.000 0.448 142 D N -0.556 119.786 120.400 -0.097 0.000 2.091 142 D HA -0.070 4.599 4.640 0.049 0.000 0.199 142 D C 1.651 177.867 176.300 -0.141 0.000 0.980 142 D CA 1.100 55.040 54.000 -0.101 0.000 0.831 142 D CB -0.112 40.641 40.800 -0.079 0.000 0.987 142 D HN 0.344 nan 8.370 nan 0.000 0.460 143 I N 0.625 121.070 120.570 -0.207 0.000 2.226 143 I HA -0.212 3.987 4.170 0.049 0.000 0.245 143 I C 1.867 177.857 176.117 -0.211 0.000 1.100 143 I CA 0.854 62.012 61.300 -0.237 0.000 1.374 143 I CB -0.111 37.659 38.000 -0.382 0.000 1.057 143 I HN 0.150 nan 8.210 nan 0.000 0.413 144 I N -0.190 120.193 120.570 -0.312 0.000 2.277 144 I HA -0.183 4.016 4.170 0.049 0.000 0.243 144 I C 1.904 177.941 176.117 -0.134 0.000 1.094 144 I CA 1.271 62.425 61.300 -0.243 0.000 1.393 144 I CB -1.320 36.423 38.000 -0.429 0.000 1.078 144 I HN 0.211 nan 8.210 nan 0.000 0.417 145 D N 0.999 121.322 120.400 -0.129 0.000 2.263 145 D HA -0.150 4.520 4.640 0.049 0.000 0.208 145 D C 1.837 178.100 176.300 -0.061 0.000 0.971 145 D CA 0.946 54.900 54.000 -0.077 0.000 0.867 145 D CB 0.044 40.804 40.800 -0.067 0.000 0.929 145 D HN 0.495 nan 8.370 nan 0.000 0.492 146 E N -0.589 119.570 120.200 -0.068 0.000 2.452 146 E HA 0.136 4.515 4.350 0.049 0.000 0.197 146 E C 1.714 178.291 176.600 -0.037 0.000 1.022 146 E CA -0.075 56.295 56.400 -0.049 0.000 0.890 146 E CB 0.625 30.294 29.700 -0.052 0.000 0.918 146 E HN 0.227 nan 8.360 nan 0.000 0.496 147 L N 0.664 121.864 121.223 -0.039 0.000 2.590 147 L HA 0.020 4.389 4.340 0.049 0.000 0.227 147 L C 2.204 179.068 176.870 -0.010 0.000 1.099 147 L CA 0.247 55.079 54.840 -0.014 0.000 0.872 147 L CB 0.189 42.252 42.059 0.007 0.000 1.088 147 L HN 0.105 nan 8.230 nan 0.000 0.479 148 S N -1.153 114.534 115.700 -0.022 0.000 2.469 148 S HA -0.161 4.338 4.470 0.049 0.000 0.238 148 S C 1.236 175.826 174.600 -0.017 0.000 0.998 148 S CA 1.096 59.285 58.200 -0.019 0.000 0.957 148 S CB -0.308 62.875 63.200 -0.029 0.000 0.764 148 S HN 0.352 nan 8.310 nan 0.000 0.514 149 D N 2.573 122.963 120.400 -0.016 0.000 2.078 149 D HA 0.022 4.691 4.640 0.049 0.000 0.193 149 D C 0.884 177.179 176.300 -0.009 0.000 0.990 149 D CA 1.129 55.120 54.000 -0.014 0.000 0.827 149 D CB -0.602 40.190 40.800 -0.013 0.000 0.975 149 D HN 0.637 nan 8.370 nan 0.000 0.451 150 L N -1.441 119.780 121.223 -0.004 0.000 2.331 150 L HA 0.623 4.992 4.340 0.049 0.000 0.278 150 L C 0.673 177.546 176.870 0.004 0.000 1.106 150 L CA -0.635 54.206 54.840 0.000 0.000 0.824 150 L CB 0.791 42.853 42.059 0.004 0.000 1.142 150 L HN 0.188 nan 8.230 nan 0.000 0.443 151 G N 1.898 110.700 108.800 0.004 0.000 2.764 151 G HA2 -0.155 3.834 3.960 0.049 0.000 0.686 151 G HA3 -0.155 3.834 3.960 0.049 0.000 0.686 151 G C 0.226 175.132 174.900 0.008 0.000 1.258 151 G CA -0.300 44.805 45.100 0.008 0.000 0.846 151 G HN 0.776 nan 8.290 nan 0.000 0.596 152 E N -0.770 119.437 120.200 0.011 0.000 2.435 152 E HA 0.125 4.504 4.350 0.049 0.000 0.195 152 E C 1.164 177.786 176.600 0.037 0.000 1.029 152 E CA 1.003 57.411 56.400 0.014 0.000 0.865 152 E CB 0.818 30.526 29.700 0.013 0.000 0.833 152 E HN 0.871 nan 8.360 nan 0.000 0.510 153 V N 1.597 121.534 119.914 0.039 0.000 2.525 153 V HA 0.299 4.449 4.120 0.049 0.000 0.299 153 V C -1.409 174.711 176.094 0.043 0.000 1.034 153 V CA -1.032 61.299 62.300 0.053 0.000 0.863 153 V CB 1.677 33.521 31.823 0.036 0.000 0.999 153 V HN 0.011 nan 8.190 nan 0.000 0.423 154 L N 7.226 128.488 121.223 0.066 0.000 2.259 154 L HA 0.586 4.955 4.340 0.049 0.000 0.288 154 L C -0.107 176.759 176.870 -0.006 0.000 1.051 154 L CA 0.119 54.980 54.840 0.035 0.000 0.824 154 L CB 0.812 42.903 42.059 0.054 0.000 1.206 154 L HN 0.848 nan 8.230 nan 0.000 0.429 155 N N 4.993 123.669 118.700 -0.039 0.000 2.500 155 N HA 0.493 5.262 4.740 0.049 0.000 0.236 155 N C -0.679 174.773 175.510 -0.097 0.000 1.022 155 N CA -0.636 52.372 53.050 -0.069 0.000 0.935 155 N CB 0.826 39.293 38.487 -0.033 0.000 1.147 155 N HN 0.545 nan 8.380 nan 0.000 0.512 156 I N -1.390 119.042 120.570 -0.229 0.000 2.525 156 I HA 0.756 4.955 4.170 0.049 0.000 0.301 156 I C -0.259 175.696 176.117 -0.270 0.000 0.992 156 I CA -0.886 60.162 61.300 -0.419 0.000 1.162 156 I CB 1.436 38.858 38.000 -0.963 0.000 1.332 156 I HN 0.732 nan 8.210 nan 0.000 0.458 157 H N 1.513 120.476 119.070 -0.178 0.000 3.017 157 H HA 0.864 5.450 4.556 0.048 0.000 0.346 157 H C -1.268 174.168 175.328 0.180 0.000 1.286 157 H CA -0.665 55.426 56.048 0.073 0.000 1.120 157 H CB 1.112 30.929 29.762 0.092 0.000 1.860 157 H HN 0.763 nan 8.280 nan 0.000 0.542 158 S N 0.473 116.353 115.700 0.299 0.000 2.600 158 S HA 0.606 5.105 4.470 0.049 0.000 0.300 158 S C -0.295 174.464 174.600 0.264 0.000 1.087 158 S CA -0.857 57.385 58.200 0.070 0.000 0.965 158 S CB 2.756 65.575 63.200 -0.635 0.000 1.089 158 S HN 0.733 nan 8.310 nan 0.000 0.496 159 K N 0.527 121.109 120.400 0.304 0.000 2.722 159 K HA 0.301 4.650 4.320 0.049 0.000 0.239 159 K C -0.394 176.339 176.600 0.221 0.000 1.658 159 K CA 0.175 56.627 56.287 0.274 0.000 0.908 159 K CB -0.230 32.454 32.500 0.307 0.000 2.016 159 K HN 0.653 nan 8.250 nan 0.000 0.370 160 E N 2.232 122.577 120.200 0.241 0.000 2.989 160 E HA 0.207 4.587 4.350 0.049 0.000 0.224 160 E C -0.494 176.209 176.600 0.172 0.000 1.175 160 E CA -0.011 56.496 56.400 0.179 0.000 1.300 160 E CB 0.018 29.808 29.700 0.150 0.000 1.422 160 E HN 0.280 nan 8.360 nan 0.000 0.439 161 N N -0.182 118.652 118.700 0.224 0.000 2.961 161 N HA -0.226 4.543 4.740 0.049 0.000 0.223 161 N C -0.333 175.310 175.510 0.221 0.000 0.866 161 N CA 1.718 54.918 53.050 0.250 0.000 1.030 161 N CB -0.888 37.681 38.487 0.136 0.000 1.037 161 N HN 0.361 nan 8.380 nan 0.000 0.608 162 K N 1.007 121.478 120.400 0.118 0.000 2.172 162 K HA 0.630 4.979 4.320 0.049 0.000 0.276 162 K C 0.017 176.459 176.600 -0.264 0.000 1.013 162 K CA -0.246 55.975 56.287 -0.110 0.000 0.913 162 K CB 0.919 33.284 32.500 -0.225 0.000 1.055 162 K HN 0.281 nan 8.250 nan 0.000 0.461 163 L N 3.025 124.056 121.223 -0.320 0.000 2.287 163 L HA 0.559 4.928 4.340 0.049 0.000 0.287 163 L C -1.363 175.306 176.870 -0.336 0.000 1.022 163 L CA -1.072 53.647 54.840 -0.202 0.000 0.814 163 L CB 0.863 42.990 42.059 0.113 0.000 1.217 163 L HN 0.814 nan 8.230 nan 0.000 0.420 164 Y N 3.923 124.160 120.300 -0.104 0.000 2.352 164 Y HA 0.387 4.966 4.550 0.048 0.000 0.339 164 Y C -0.493 175.412 175.900 0.008 0.000 0.992 164 Y CA -0.552 57.474 58.100 -0.123 0.000 1.100 164 Y CB 1.380 39.581 38.460 -0.432 0.000 1.192 164 Y HN 0.324 nan 8.280 nan 0.000 0.458 165 F N 2.635 122.555 119.950 -0.050 0.000 2.293 165 F HA 0.373 4.929 4.527 0.048 0.000 0.370 165 F C -0.043 175.753 175.800 -0.006 0.000 1.090 165 F CA -1.382 56.589 58.000 -0.049 0.000 1.133 165 F CB 0.684 39.647 39.000 -0.062 0.000 1.360 165 F HN 0.444 nan 8.300 nan 0.000 0.489 166 E N 2.296 122.549 120.200 0.088 0.000 2.191 166 E HA 0.717 5.096 4.350 0.049 0.000 0.274 166 E C -1.149 175.480 176.600 0.049 0.000 0.948 166 E CA -0.973 55.478 56.400 0.085 0.000 0.802 166 E CB 2.860 32.622 29.700 0.103 0.000 1.137 166 E HN 0.176 nan 8.360 nan 0.000 0.397 167 V N 3.416 123.359 119.914 0.048 0.000 2.623 167 V HA 0.323 4.472 4.120 0.049 0.000 0.304 167 V C -0.468 175.641 176.094 0.025 0.000 1.054 167 V CA -0.700 61.619 62.300 0.032 0.000 0.882 167 V CB 1.550 33.392 31.823 0.033 0.000 1.002 167 V HN 0.615 nan 8.190 nan 0.000 0.424 168 I N 4.430 125.011 120.570 0.018 0.000 2.287 168 I HA 0.536 4.735 4.170 0.049 0.000 0.290 168 I C 1.076 177.199 176.117 0.010 0.000 1.069 168 I CA 0.249 61.556 61.300 0.013 0.000 1.237 168 I CB 1.016 39.021 38.000 0.008 0.000 1.418 168 I HN 0.768 nan 8.210 nan 0.000 0.481 169 G N 3.590 112.395 108.800 0.009 0.000 2.695 169 G HA2 0.136 4.125 3.960 0.049 0.000 0.213 169 G HA3 0.136 4.125 3.960 0.049 0.000 0.213 169 G C 0.166 175.068 174.900 0.004 0.000 1.406 169 G CA -0.077 45.027 45.100 0.006 0.000 1.049 169 G HN 0.493 nan 8.290 nan 0.000 0.573 170 D N -0.973 119.428 120.400 0.003 0.000 2.103 170 D HA -0.002 4.667 4.640 0.049 0.000 0.199 170 D C 2.496 178.797 176.300 0.002 0.000 0.978 170 D CA 0.935 54.935 54.000 0.001 0.000 0.829 170 D CB 0.104 40.904 40.800 0.000 0.000 0.981 170 D HN 0.185 nan 8.370 nan 0.000 0.464 171 L N -0.924 120.301 121.223 0.002 0.000 2.347 171 L HA 0.228 4.597 4.340 0.049 0.000 0.196 171 L C 0.615 177.487 176.870 0.003 0.000 1.072 171 L CA 0.209 55.050 54.840 0.002 0.000 0.817 171 L CB 0.109 42.169 42.059 0.001 0.000 1.029 171 L HN -0.013 nan 8.230 nan 0.000 0.478 172 S N -1.322 114.380 115.700 0.004 0.000 2.556 172 S HA 0.403 4.902 4.470 0.049 0.000 0.271 172 S C -0.444 174.162 174.600 0.009 0.000 1.135 172 S CA -0.605 57.598 58.200 0.006 0.000 0.858 172 S CB 1.731 64.935 63.200 0.006 0.000 1.114 172 S HN 0.132 nan 8.310 nan 0.000 0.468 173 T N 0.039 114.600 114.554 0.012 0.000 2.743 173 T HA 0.692 5.071 4.350 0.049 0.000 0.293 173 T C 0.077 174.791 174.700 0.024 0.000 0.945 173 T CA -0.328 61.783 62.100 0.018 0.000 1.030 173 T CB 0.387 69.266 68.868 0.019 0.000 0.912 173 T HN 1.323 nan 8.240 nan 0.000 0.483 174 A N 4.590 127.427 122.820 0.028 0.000 2.304 174 A HA 0.719 5.068 4.320 0.049 0.000 0.323 174 A C 0.064 177.680 177.584 0.053 0.000 1.195 174 A CA -1.047 51.011 52.037 0.034 0.000 0.826 174 A CB 0.780 19.795 19.000 0.025 0.000 1.184 174 A HN 1.024 nan 8.150 nan 0.000 0.496 175 K N 0.993 121.433 120.400 0.066 0.000 2.318 175 K HA 0.761 5.111 4.320 0.049 0.000 0.249 175 K C -1.526 175.136 176.600 0.103 0.000 0.942 175 K CA -0.733 55.614 56.287 0.101 0.000 0.808 175 K CB 2.121 34.692 32.500 0.118 0.000 1.189 175 K HN 0.227 nan 8.250 nan 0.000 0.428 176 V N 1.173 121.160 119.914 0.122 0.000 2.409 176 V HA 0.384 4.534 4.120 0.049 0.000 0.291 176 V C -0.214 175.905 176.094 0.042 0.000 1.020 176 V CA -0.629 61.703 62.300 0.053 0.000 0.848 176 V CB 0.973 32.781 31.823 -0.025 0.000 0.990 176 V HN 0.970 nan 8.190 nan 0.000 0.430 177 E N 5.694 125.900 120.200 0.011 0.000 2.152 177 E HA 0.649 5.028 4.350 0.049 0.000 0.285 177 E C -0.798 175.683 176.600 -0.198 0.000 1.043 177 E CA -0.334 55.995 56.400 -0.118 0.000 0.839 177 E CB 1.026 30.714 29.700 -0.019 0.000 1.069 177 E HN 0.712 nan 8.360 nan 0.000 0.399 178 L N 3.081 124.137 121.223 -0.279 0.000 2.298 178 L HA 0.634 5.003 4.340 0.049 0.000 0.284 178 L C 0.285 177.046 176.870 -0.181 0.000 1.013 178 L CA -0.650 54.060 54.840 -0.217 0.000 0.824 178 L CB 1.550 43.461 42.059 -0.246 0.000 1.221 178 L HN 0.703 nan 8.230 nan 0.000 0.418 179 S N -0.419 115.207 115.700 -0.123 0.000 2.685 179 S HA 0.422 4.921 4.470 0.049 0.000 0.282 179 S C 0.623 175.198 174.600 -0.042 0.000 1.159 179 S CA 0.071 58.226 58.200 -0.075 0.000 0.833 179 S CB 1.699 64.850 63.200 -0.082 0.000 1.151 179 S HN 0.602 nan 8.310 nan 0.000 0.485 180 T N -1.984 112.557 114.554 -0.021 0.000 2.942 180 T HA 0.034 4.413 4.350 0.049 0.000 0.265 180 T C 1.060 175.750 174.700 -0.016 0.000 1.062 180 T CA 1.532 63.621 62.100 -0.018 0.000 1.139 180 T CB -0.766 68.094 68.868 -0.013 0.000 0.883 180 T HN 0.608 nan 8.240 nan 0.000 0.468 181 D N 1.361 121.755 120.400 -0.011 0.000 2.371 181 D HA -0.021 4.648 4.640 0.049 0.000 0.221 181 D C 1.942 178.234 176.300 -0.012 0.000 0.986 181 D CA 0.328 54.324 54.000 -0.006 0.000 0.899 181 D CB -0.380 40.423 40.800 0.005 0.000 0.902 181 D HN 0.470 nan 8.370 nan 0.000 0.530 182 N N -0.731 117.954 118.700 -0.024 0.000 2.436 182 N HA -0.002 4.767 4.740 0.049 0.000 0.178 182 N C 1.363 176.854 175.510 -0.030 0.000 1.026 182 N CA 1.468 54.499 53.050 -0.030 0.000 0.880 182 N CB 0.654 39.110 38.487 -0.051 0.000 1.061 182 N HN 0.245 nan 8.380 nan 0.000 0.434 183 G N -0.422 108.359 108.800 -0.033 0.000 2.296 183 G HA2 -0.230 3.759 3.960 0.049 0.000 0.188 183 G HA3 -0.230 3.759 3.960 0.049 0.000 0.188 183 G C 0.953 175.832 174.900 -0.036 0.000 1.000 183 G CA 0.772 45.854 45.100 -0.030 0.000 0.672 183 G HN 0.505 nan 8.290 nan 0.000 0.483 184 T N -1.138 113.387 114.554 -0.048 0.000 3.009 184 T HA 0.531 4.910 4.350 0.049 0.000 0.258 184 T C 0.940 175.611 174.700 -0.047 0.000 1.063 184 T CA 0.608 62.674 62.100 -0.057 0.000 1.139 184 T CB 0.454 69.269 68.868 -0.089 0.000 0.890 184 T HN 0.222 nan 8.240 nan 0.000 0.471 185 L N 0.973 122.170 121.223 -0.043 0.000 2.357 185 L HA 0.507 4.876 4.340 0.049 0.000 0.273 185 L C 0.966 177.817 176.870 -0.031 0.000 1.080 185 L CA -0.460 54.361 54.840 -0.031 0.000 0.803 185 L CB 1.275 43.324 42.059 -0.017 0.000 1.174 185 L HN 0.106 nan 8.230 nan 0.000 0.443 186 L N 0.992 122.194 121.223 -0.035 0.000 2.262 186 L HA 0.327 4.696 4.340 0.049 0.000 0.197 186 L C 0.770 177.613 176.870 -0.045 0.000 1.073 186 L CA 0.615 55.433 54.840 -0.037 0.000 0.800 186 L CB -0.039 41.997 42.059 -0.039 0.000 0.987 186 L HN 0.718 nan 8.230 nan 0.000 0.470 187 E N -0.093 120.070 120.200 -0.063 0.000 2.356 187 E HA 0.788 5.167 4.350 0.049 0.000 0.275 187 E C -1.340 175.190 176.600 -0.116 0.000 0.904 187 E CA -0.204 56.148 56.400 -0.081 0.000 0.757 187 E CB 2.153 31.799 29.700 -0.090 0.000 1.232 187 E HN 0.231 nan 8.360 nan 0.000 0.442 188 A N 0.717 123.455 122.820 -0.137 0.000 2.566 188 A HA 0.899 5.248 4.320 0.049 0.000 0.297 188 A C -0.453 176.964 177.584 -0.278 0.000 1.059 188 A CA 0.071 51.962 52.037 -0.244 0.000 0.691 188 A CB 1.254 20.200 19.000 -0.090 0.000 1.282 188 A HN 1.949 nan 8.150 nan 0.000 0.401 189 S N 0.424 115.819 115.700 -0.509 0.000 2.556 189 S HA 0.984 5.483 4.470 0.049 0.000 0.271 189 S C -0.013 174.309 174.600 -0.464 0.000 1.135 189 S CA 0.159 58.153 58.200 -0.343 0.000 0.858 189 S CB 1.195 64.265 63.200 -0.216 0.000 1.114 189 S HN 2.921 nan 8.310 nan 0.000 0.468 190 G N -0.102 108.629 108.800 -0.115 0.000 2.525 190 G HA2 0.525 4.514 3.960 0.049 0.000 0.685 190 G HA3 0.525 4.514 3.960 0.049 0.000 0.685 190 G C -0.577 174.508 174.900 0.309 0.000 1.290 190 G CA -0.313 44.822 45.100 0.058 0.000 0.915 190 G HN 2.345 nan 8.290 nan 0.000 0.548 191 A N -1.415 121.556 122.820 0.252 0.000 2.590 191 A HA 1.023 5.372 4.320 0.049 0.000 0.296 191 A C -0.454 177.192 177.584 0.103 0.000 1.050 191 A CA 1.050 53.202 52.037 0.192 0.000 0.697 191 A CB 0.709 19.792 19.000 0.138 0.000 1.277 191 A HN 2.630 nan 8.150 nan 0.000 0.411 192 D N 0.320 120.757 120.400 0.062 0.000 2.846 192 D HA 0.693 5.362 4.640 0.049 0.000 0.279 192 D C -0.057 176.267 176.300 0.040 0.000 1.222 192 D CA 0.320 54.359 54.000 0.065 0.000 0.769 192 D CB 0.147 40.997 40.800 0.083 0.000 1.299 192 D HN 2.032 nan 8.370 nan 0.000 0.537 193 V N -0.749 119.143 119.914 -0.037 0.000 3.051 193 V HA 0.867 5.016 4.120 0.049 0.000 0.306 193 V C 0.900 177.153 176.094 0.266 0.000 1.083 193 V CA 0.363 62.673 62.300 0.017 0.000 1.104 193 V CB 1.394 33.081 31.823 -0.226 0.000 1.027 193 V HN 1.191 nan 8.190 nan 0.000 0.483 194 S N 1.855 117.707 115.700 0.253 0.000 2.775 194 S HA 0.709 5.208 4.470 0.049 0.000 0.277 194 S C -0.332 174.360 174.600 0.154 0.000 1.156 194 S CA -0.146 58.197 58.200 0.237 0.000 1.081 194 S CB 1.060 64.290 63.200 0.050 0.000 1.054 194 S HN 1.046 nan 8.310 nan 0.000 0.482 195 S N 0.836 116.621 115.700 0.141 0.000 2.667 195 S HA 0.945 5.444 4.470 0.049 0.000 0.292 195 S C -0.276 174.143 174.600 -0.301 0.000 1.126 195 S CA -0.407 57.738 58.200 -0.092 0.000 0.881 195 S CB 1.701 64.854 63.200 -0.078 0.000 1.132 195 S HN 1.232 nan 8.310 nan 0.000 0.492 196 S N 0.816 116.225 115.700 -0.486 0.000 2.566 196 S HA 0.875 5.374 4.470 0.049 0.000 0.298 196 S C -1.799 172.405 174.600 -0.660 0.000 1.083 196 S CA -0.577 57.377 58.200 -0.409 0.000 0.978 196 S CB 0.942 64.038 63.200 -0.173 0.000 1.073 196 S HN 0.590 nan 8.310 nan 0.000 0.491 197 Y N -0.458 119.865 120.300 0.037 0.000 2.588 197 Y HA 0.635 5.214 4.550 0.049 0.000 0.343 197 Y C 0.741 176.723 175.900 0.135 0.000 1.065 197 Y CA -0.805 57.350 58.100 0.091 0.000 1.038 197 Y CB 1.503 40.016 38.460 0.087 0.000 1.297 197 Y HN 1.034 nan 8.280 nan 0.000 0.467 198 G N 2.243 111.297 108.800 0.424 0.000 2.307 198 G HA2 0.084 4.073 3.960 0.049 0.000 0.271 198 G HA3 0.084 4.073 3.960 0.049 0.000 0.271 198 G C 0.819 175.906 174.900 0.312 0.000 1.191 198 G CA -0.300 45.047 45.100 0.412 0.000 1.024 198 G HN 0.668 nan 8.290 nan 0.000 0.441 199 M N 3.118 122.809 119.600 0.151 0.000 2.149 199 M HA -0.117 4.392 4.480 0.049 0.000 0.261 199 M C 2.733 179.062 176.300 0.048 0.000 1.064 199 M CA 2.109 57.466 55.300 0.095 0.000 1.102 199 M CB -0.973 31.653 32.600 0.044 0.000 1.369 199 M HN 0.751 nan 8.290 nan 0.000 0.408 200 E N -1.050 119.113 120.200 -0.062 0.000 2.153 200 E HA -0.221 4.158 4.350 0.049 0.000 0.194 200 E C 1.693 178.213 176.600 -0.134 0.000 0.988 200 E CA 1.658 57.955 56.400 -0.172 0.000 0.811 200 E CB -1.406 28.099 29.700 -0.325 0.000 0.746 200 E HN 0.754 nan 8.360 nan 0.000 0.466 201 Y N -0.003 120.381 120.300 0.139 0.000 2.263 201 Y HA -0.062 4.517 4.550 0.048 0.000 0.292 201 Y C 2.623 178.717 175.900 0.323 0.000 1.130 201 Y CA 1.102 59.373 58.100 0.284 0.000 1.179 201 Y CB 0.131 38.779 38.460 0.314 0.000 0.998 201 Y HN 0.186 nan 8.280 nan 0.000 0.532 202 V N -0.535 119.589 119.914 0.350 0.000 2.346 202 V HA -0.191 3.958 4.120 0.049 0.000 0.244 202 V C 2.456 178.686 176.094 0.227 0.000 1.037 202 V CA 1.421 63.892 62.300 0.285 0.000 1.029 202 V CB -1.216 30.741 31.823 0.223 0.000 0.663 202 V HN 0.397 nan 8.190 nan 0.000 0.454 203 A N 0.226 123.121 122.820 0.125 0.000 2.076 203 A HA -0.243 4.106 4.320 0.049 0.000 0.220 203 A C 1.886 179.499 177.584 0.048 0.000 1.160 203 A CA 2.012 54.079 52.037 0.050 0.000 0.653 203 A CB -0.932 18.068 19.000 0.000 0.000 0.801 203 A HN 0.698 nan 8.150 nan 0.000 0.455 204 N N -0.786 117.955 118.700 0.068 0.000 2.461 204 N HA -0.043 4.726 4.740 0.049 0.000 0.188 204 N C 1.047 176.641 175.510 0.140 0.000 1.134 204 N CA 0.844 53.896 53.050 0.004 0.000 0.878 204 N CB 0.072 38.381 38.487 -0.298 0.000 0.972 204 N HN 0.664 nan 8.380 nan 0.000 0.456 205 T N -3.497 111.149 114.554 0.155 0.000 3.054 205 T HA 0.003 4.382 4.350 0.049 0.000 0.255 205 T C 1.792 176.443 174.700 -0.082 0.000 1.035 205 T CA 0.098 62.174 62.100 -0.039 0.000 0.941 205 T CB -0.005 68.825 68.868 -0.063 0.000 1.026 205 T HN 0.041 nan 8.240 nan 0.000 0.533 206 T N -0.076 114.502 114.554 0.039 0.000 3.035 206 T HA 0.131 4.510 4.350 0.049 0.000 0.268 206 T C 1.687 176.354 174.700 -0.054 0.000 1.109 206 T CA 0.456 62.582 62.100 0.043 0.000 1.119 206 T CB -0.433 68.450 68.868 0.025 0.000 0.900 206 T HN 0.368 nan 8.240 nan 0.000 0.503 207 K N 0.285 120.644 120.400 -0.067 0.000 2.504 207 K HA 0.200 4.549 4.320 0.049 0.000 0.195 207 K C 1.768 178.296 176.600 -0.119 0.000 1.036 207 K CA 0.295 56.559 56.287 -0.039 0.000 0.984 207 K CB -0.123 32.456 32.500 0.131 0.000 0.788 207 K HN 0.294 nan 8.250 nan 0.000 0.488 208 M N 0.343 119.763 119.600 -0.300 0.000 2.549 208 M HA -0.110 4.399 4.480 0.049 0.000 0.260 208 M C 1.855 177.985 176.300 -0.283 0.000 1.076 208 M CA 1.114 56.147 55.300 -0.446 0.000 1.090 208 M CB -0.686 31.167 32.600 -1.245 0.000 1.418 208 M HN 0.165 nan 8.290 nan 0.000 0.486 209 R N 0.804 121.190 120.500 -0.190 0.000 2.103 209 R HA -0.201 4.168 4.340 0.049 0.000 0.242 209 R C 1.934 178.162 176.300 -0.119 0.000 1.142 209 R CA 1.815 57.858 56.100 -0.094 0.000 0.960 209 R CB -0.163 30.094 30.300 -0.072 0.000 0.858 209 R HN 0.111 nan 8.270 nan 0.000 0.439 210 R N -0.605 119.771 120.500 -0.207 0.000 2.323 210 R HA 0.066 4.435 4.340 0.049 0.000 0.198 210 R C 0.747 176.988 176.300 -0.099 0.000 0.988 210 R CA 1.000 56.944 56.100 -0.260 0.000 1.041 210 R CB 0.262 30.143 30.300 -0.698 0.000 0.926 210 R HN 0.402 nan 8.270 nan 0.000 0.476 211 A N -2.017 120.777 122.820 -0.042 0.000 2.474 211 A HA 0.260 4.609 4.320 0.049 0.000 0.221 211 A C 0.097 177.715 177.584 0.056 0.000 1.298 211 A CA 0.078 52.139 52.037 0.041 0.000 1.008 211 A CB 0.504 19.544 19.000 0.067 0.000 1.217 211 A HN 0.146 nan 8.150 nan 0.000 0.553 212 S N -0.434 115.284 115.700 0.031 0.000 2.614 212 S HA 0.454 4.953 4.470 0.049 0.000 0.288 212 S C -0.605 174.035 174.600 0.066 0.000 1.137 212 S CA -0.457 57.792 58.200 0.081 0.000 0.992 212 S CB 1.380 64.671 63.200 0.152 0.000 1.026 212 S HN 0.120 nan 8.310 nan 0.000 0.486 213 D N 2.412 122.848 120.400 0.060 0.000 2.137 213 D HA 0.097 4.767 4.640 0.049 0.000 0.202 213 D C 0.876 177.206 176.300 0.050 0.000 0.970 213 D CA 1.210 55.235 54.000 0.042 0.000 0.837 213 D CB 0.223 41.039 40.800 0.027 0.000 0.981 213 D HN 0.678 nan 8.370 nan 0.000 0.475 214 S N -0.660 115.076 115.700 0.059 0.000 2.667 214 S HA 0.767 5.267 4.470 0.049 0.000 0.292 214 S C -0.320 174.309 174.600 0.049 0.000 1.126 214 S CA -0.934 57.291 58.200 0.041 0.000 0.881 214 S CB 2.633 65.842 63.200 0.015 0.000 1.132 214 S HN 0.150 nan 8.310 nan 0.000 0.492 215 M N -0.548 119.042 119.600 -0.018 0.000 2.644 215 M HA 0.708 5.217 4.480 0.049 0.000 0.273 215 M C -1.884 174.312 176.300 -0.173 0.000 1.253 215 M CA -0.667 54.568 55.300 -0.107 0.000 0.852 215 M CB 1.877 34.345 32.600 -0.220 0.000 1.708 215 M HN 0.612 nan 8.290 nan 0.000 0.471 216 E N 1.196 121.261 120.200 -0.226 0.000 2.207 216 E HA 0.747 5.126 4.350 0.049 0.000 0.270 216 E C -1.759 174.647 176.600 -0.323 0.000 0.927 216 E CA -0.946 55.293 56.400 -0.269 0.000 0.799 216 E CB 3.326 32.895 29.700 -0.219 0.000 1.172 216 E HN 0.632 nan 8.360 nan 0.000 0.404 217 L N 3.164 124.182 121.223 -0.342 0.000 2.376 217 L HA 0.461 4.830 4.340 0.049 0.000 0.275 217 L C -1.806 174.931 176.870 -0.222 0.000 0.987 217 L CA -0.544 54.171 54.840 -0.209 0.000 0.828 217 L CB 0.640 42.666 42.059 -0.056 0.000 1.249 217 L HN 0.575 nan 8.230 nan 0.000 0.409 218 Y N 5.666 125.819 120.300 -0.246 0.000 2.364 218 Y HA 0.643 5.222 4.550 0.048 0.000 0.340 218 Y C -0.298 175.537 175.900 -0.107 0.000 0.975 218 Y CA -0.713 57.155 58.100 -0.387 0.000 1.089 218 Y CB 1.695 39.390 38.460 -1.275 0.000 1.192 218 Y HN 0.559 nan 8.280 nan 0.000 0.454 219 F N 0.033 120.105 119.950 0.203 0.000 2.711 219 F HA 1.001 5.557 4.527 0.049 0.000 0.313 219 F C -0.816 175.277 175.800 0.488 0.000 1.141 219 F CA -1.299 56.929 58.000 0.379 0.000 0.941 219 F CB 1.647 40.821 39.000 0.291 0.000 1.349 219 F HN 0.616 nan 8.300 nan 0.000 0.464 220 G N 0.259 109.266 108.800 0.346 0.000 2.673 220 G HA2 0.459 4.448 3.960 0.049 0.000 0.292 220 G HA3 0.459 4.448 3.960 0.049 0.000 0.292 220 G C -1.828 173.211 174.900 0.232 0.000 1.450 220 G CA -0.604 44.557 45.100 0.102 0.000 0.837 220 G HN 0.918 nan 8.290 nan 0.000 0.505 221 S N 0.323 116.097 115.700 0.124 0.000 2.515 221 S HA 0.277 4.776 4.470 0.049 0.000 0.285 221 S C 1.161 175.812 174.600 0.086 0.000 1.265 221 S CA 1.488 59.753 58.200 0.109 0.000 1.079 221 S CB 0.332 63.568 63.200 0.061 0.000 0.877 221 S HN 1.705 nan 8.310 nan 0.000 0.493 222 Q N 2.306 122.153 119.800 0.078 0.000 2.301 222 Q HA -0.261 4.108 4.340 0.049 0.000 0.163 222 Q C -0.492 175.564 176.000 0.094 0.000 0.576 222 Q CA 1.739 57.578 55.803 0.060 0.000 1.368 222 Q CB -2.250 26.506 28.738 0.030 0.000 1.325 222 Q HN 0.882 nan 8.270 nan 0.000 0.946 223 I N -1.923 118.740 120.570 0.156 0.000 2.603 223 I HA 0.751 4.950 4.170 0.049 0.000 0.300 223 I C -2.375 173.969 176.117 0.378 0.000 1.017 223 I CA -2.967 58.443 61.300 0.183 0.000 1.098 223 I CB 1.666 39.705 38.000 0.065 0.000 1.279 223 I HN -0.245 nan 8.210 nan 0.000 0.437 224 P HA -0.062 nan 4.420 nan 0.000 0.266 224 P C -0.742 176.856 177.300 0.497 0.000 1.180 224 P CA -0.010 63.359 63.100 0.449 0.000 0.765 224 P CB 0.318 32.261 31.700 0.404 0.000 0.806 225 L N 3.246 124.540 121.223 0.118 0.000 2.261 225 L HA 0.265 4.634 4.340 0.049 0.000 0.289 225 L C 0.270 177.094 176.870 -0.076 0.000 1.059 225 L CA -0.012 54.744 54.840 -0.141 0.000 0.816 225 L CB -0.181 41.334 42.059 -0.905 0.000 1.191 225 L HN 0.155 nan 8.230 nan 0.000 0.431 226 K N 6.434 126.756 120.400 -0.131 0.000 2.253 226 K HA 0.462 4.811 4.320 0.049 0.000 0.277 226 K C -1.506 174.908 176.600 -0.309 0.000 1.053 226 K CA -0.493 55.581 56.287 -0.355 0.000 0.892 226 K CB 0.539 32.656 32.500 -0.639 0.000 1.102 226 K HN 0.706 nan 8.250 nan 0.000 0.469 227 L N 4.841 125.848 121.223 -0.359 0.000 2.287 227 L HA 0.453 4.822 4.340 0.049 0.000 0.287 227 L C -0.202 176.374 176.870 -0.491 0.000 1.022 227 L CA -0.948 53.593 54.840 -0.499 0.000 0.814 227 L CB 1.483 43.149 42.059 -0.655 0.000 1.217 227 L HN 0.576 nan 8.230 nan 0.000 0.420 228 R N 3.560 123.780 120.500 -0.466 0.000 2.312 228 R HA 0.376 4.745 4.340 0.049 0.000 0.310 228 R C -1.528 174.617 176.300 -0.258 0.000 1.064 228 R CA -0.228 55.725 56.100 -0.244 0.000 0.983 228 R CB 0.121 30.364 30.300 -0.096 0.000 1.139 228 R HN 0.287 nan 8.270 nan 0.000 0.536 229 F N 3.722 123.711 119.950 0.065 0.000 2.439 229 F HA 0.286 4.843 4.527 0.051 0.000 0.356 229 F C 0.720 176.574 175.800 0.091 0.000 1.161 229 F CA -0.404 57.624 58.000 0.046 0.000 1.151 229 F CB 0.868 39.907 39.000 0.066 0.000 1.222 229 F HN 0.209 nan 8.300 nan 0.000 0.558 230 K N 4.985 125.505 120.400 0.201 0.000 2.436 230 K HA 0.193 4.542 4.320 0.049 0.000 0.282 230 K C -0.226 176.481 176.600 0.178 0.000 1.044 230 K CA 0.072 56.464 56.287 0.174 0.000 1.028 230 K CB 0.524 33.086 32.500 0.104 0.000 0.919 230 K HN 0.578 nan 8.250 nan 0.000 0.474 231 L N 4.929 126.261 121.223 0.182 0.000 2.358 231 L HA 0.413 4.782 4.340 0.049 0.000 0.268 231 L C -2.067 174.890 176.870 0.144 0.000 1.032 231 L CA -2.614 52.321 54.840 0.158 0.000 0.805 231 L CB 1.009 43.139 42.059 0.118 0.000 1.253 231 L HN 0.373 nan 8.230 nan 0.000 0.452 232 P HA -0.009 nan 4.420 nan 0.000 0.267 232 P C -0.848 176.497 177.300 0.074 0.000 1.200 232 P CA -0.012 63.133 63.100 0.074 0.000 0.772 232 P CB 0.278 31.969 31.700 -0.015 0.000 0.855 233 Q N 1.453 121.266 119.800 0.022 0.000 2.451 233 Q HA -0.262 4.107 4.340 0.049 0.000 0.305 233 Q C 0.162 176.196 176.000 0.057 0.000 1.345 233 Q CA 1.312 57.125 55.803 0.016 0.000 0.854 233 Q CB -2.031 26.686 28.738 -0.035 0.000 1.162 233 Q HN 0.706 nan 8.270 nan 0.000 0.440 234 E N -3.289 116.963 120.200 0.088 0.000 3.413 234 E HA -0.181 4.198 4.350 0.049 0.000 0.300 234 E C 0.537 177.261 176.600 0.208 0.000 0.891 234 E CA 1.112 57.594 56.400 0.137 0.000 1.050 234 E CB -1.098 28.678 29.700 0.127 0.000 1.534 234 E HN 0.731 nan 8.360 nan 0.000 0.436 235 G N -0.390 108.497 108.800 0.145 0.000 2.621 235 G HA2 0.472 4.461 3.960 0.049 0.000 0.271 235 G HA3 0.472 4.461 3.960 0.049 0.000 0.271 235 G C -0.385 174.654 174.900 0.231 0.000 1.236 235 G CA 0.167 45.315 45.100 0.080 0.000 0.958 235 G HN 0.524 nan 8.290 nan 0.000 0.512 236 Y N -3.581 116.783 120.300 0.107 0.000 2.521 236 Y HA 0.583 5.162 4.550 0.049 0.000 0.326 236 Y C -0.296 175.664 175.900 0.100 0.000 1.176 236 Y CA -1.347 56.820 58.100 0.111 0.000 1.079 236 Y CB 0.901 39.420 38.460 0.099 0.000 1.341 236 Y HN 0.814 nan 8.280 nan 0.000 0.456 237 G N 2.413 111.400 108.800 0.313 0.000 2.788 237 G HA2 0.451 4.440 3.960 0.049 0.000 0.327 237 G HA3 0.451 4.440 3.960 0.049 0.000 0.327 237 G C -1.520 173.549 174.900 0.282 0.000 1.249 237 G CA -0.596 44.661 45.100 0.263 0.000 1.063 237 G HN 0.542 nan 8.290 nan 0.000 0.497 238 D N 1.319 121.722 120.400 0.005 0.000 2.264 238 D HA 0.454 5.124 4.640 0.049 0.000 0.250 238 D C -0.671 175.318 176.300 -0.520 0.000 1.113 238 D CA 0.327 54.219 54.000 -0.179 0.000 0.871 238 D CB 1.482 42.197 40.800 -0.142 0.000 1.167 238 D HN 0.192 nan 8.370 nan 0.000 0.447 239 F N 2.112 121.841 119.950 -0.368 0.000 2.659 239 F HA 0.250 4.805 4.527 0.047 0.000 0.342 239 F C -0.616 174.968 175.800 -0.361 0.000 1.168 239 F CA -0.940 56.870 58.000 -0.315 0.000 1.003 239 F CB 0.811 39.693 39.000 -0.197 0.000 1.267 239 F HN 0.169 nan 8.300 nan 0.000 0.463 240 Y N 3.905 124.231 120.300 0.043 0.000 2.313 240 Y HA 0.622 5.201 4.550 0.048 0.000 0.332 240 Y C 0.139 176.075 175.900 0.059 0.000 1.071 240 Y CA -0.756 57.397 58.100 0.089 0.000 1.169 240 Y CB 1.001 39.575 38.460 0.189 0.000 1.192 240 Y HN 0.334 nan 8.280 nan 0.000 0.487 241 I N 3.189 123.847 120.570 0.148 0.000 2.418 241 I HA 0.501 4.700 4.170 0.049 0.000 0.287 241 I C -0.078 176.118 176.117 0.133 0.000 1.008 241 I CA -1.043 60.296 61.300 0.064 0.000 1.104 241 I CB 1.504 39.497 38.000 -0.013 0.000 1.264 241 I HN 0.715 nan 8.210 nan 0.000 0.438 242 A N 8.057 130.950 122.820 0.122 0.000 2.483 242 A HA 0.468 4.817 4.320 0.049 0.000 0.238 242 A C -2.428 175.345 177.584 0.316 0.000 1.070 242 A CA -0.776 51.369 52.037 0.180 0.000 0.770 242 A CB -0.531 18.516 19.000 0.078 0.000 1.008 242 A HN 0.411 nan 8.150 nan 0.000 0.497 243 P HA 0.392 nan 4.420 nan 0.000 0.279 243 P C -0.447 176.891 177.300 0.064 0.000 1.239 243 P CA -0.601 62.607 63.100 0.179 0.000 0.789 243 P CB 0.649 32.402 31.700 0.089 0.000 0.933 244 R N 2.229 122.722 120.500 -0.012 0.000 2.438 244 R HA 0.627 4.996 4.340 0.049 0.000 0.287 244 R C -0.558 175.731 176.300 -0.018 0.000 1.077 244 R CA 0.296 56.403 56.100 0.012 0.000 1.034 244 R CB -0.349 29.961 30.300 0.017 0.000 0.993 244 R HN 0.683 nan 8.270 nan 0.000 0.459 245 A N 0.000 122.823 122.820 0.004 0.000 2.254 245 A HA 0.000 4.349 4.320 0.049 0.000 0.244 245 A CA 0.000 nan 52.037 nan 0.000 0.836 245 A CB 0.000 19.029 19.000 0.049 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486