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 1h1p_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.633 174.600 0.055 0.000 1.055 0 S CA 0.000 58.231 58.200 0.051 0.000 1.107 0 S CB 0.000 63.228 63.200 0.047 0.000 0.593 1 M N 1.936 121.547 119.600 0.019 0.000 2.346 1 M HA 0.336 4.817 4.480 0.000 0.000 0.280 1 M C 1.341 177.646 176.300 0.009 0.000 1.075 1 M CA 0.294 55.608 55.300 0.022 0.000 0.989 1 M CB -0.541 31.955 32.600 -0.173 0.000 1.447 1 M HN 0.689 nan 8.290 nan 0.000 0.511 2 E N 1.478 121.658 120.200 -0.034 0.000 2.110 2 E HA -0.181 4.169 4.350 0.000 0.000 0.193 2 E C 0.797 177.327 176.600 -0.117 0.000 0.988 2 E CA 1.131 57.494 56.400 -0.061 0.000 0.804 2 E CB 0.253 29.919 29.700 -0.057 0.000 0.745 2 E HN 0.413 nan 8.360 nan 0.000 0.458 3 N N -0.155 118.413 118.700 -0.219 0.000 2.461 3 N HA -0.003 4.737 4.740 0.000 0.000 0.188 3 N C -0.712 174.484 175.510 -0.523 0.000 1.134 3 N CA 0.463 53.289 53.050 -0.374 0.000 0.878 3 N CB 0.039 38.246 38.487 -0.466 0.000 0.972 3 N HN 0.047 nan 8.380 nan 0.000 0.456 4 F N 0.701 120.582 119.950 -0.115 0.000 2.444 4 F HA 0.338 4.865 4.527 0.000 0.000 0.342 4 F C 0.614 176.342 175.800 -0.120 0.000 1.121 4 F CA -0.996 56.930 58.000 -0.123 0.000 0.997 4 F CB 1.486 40.386 39.000 -0.166 0.000 1.130 4 F HN -0.243 nan 8.300 nan 0.000 0.454 5 Q N 3.257 123.108 119.800 0.085 0.000 2.271 5 Q HA 0.326 4.666 4.340 0.000 0.000 0.258 5 Q C -0.858 175.144 176.000 0.003 0.000 0.936 5 Q CA -0.927 54.884 55.803 0.014 0.000 0.909 5 Q CB 1.002 29.733 28.738 -0.013 0.000 1.253 5 Q HN 0.268 nan 8.270 nan 0.000 0.440 6 K N 3.269 123.644 120.400 -0.041 0.000 2.349 6 K HA 0.109 4.429 4.320 0.000 0.000 0.288 6 K C 0.011 176.597 176.600 -0.024 0.000 1.058 6 K CA 0.057 56.306 56.287 -0.064 0.000 0.953 6 K CB 1.325 33.736 32.500 -0.149 0.000 0.997 6 K HN 0.563 nan 8.250 nan 0.000 0.477 7 V N 1.998 121.905 119.914 -0.011 0.000 2.672 7 V HA -0.043 4.077 4.120 0.000 0.000 0.242 7 V C 0.442 176.546 176.094 0.017 0.000 1.059 7 V CA 0.893 63.181 62.300 -0.020 0.000 1.081 7 V CB -0.191 31.588 31.823 -0.073 0.000 0.752 7 V HN 0.922 nan 8.190 nan 0.000 0.472 8 E N -0.776 119.465 120.200 0.070 0.000 2.472 8 E HA 0.233 4.583 4.350 0.000 0.000 0.290 8 E C -0.955 175.755 176.600 0.183 0.000 1.059 8 E CA -0.790 55.674 56.400 0.106 0.000 0.861 8 E CB 0.968 30.700 29.700 0.053 0.000 1.213 8 E HN 0.057 nan 8.360 nan 0.000 0.425 9 K N 3.223 123.730 120.400 0.178 0.000 2.412 9 K HA 0.176 4.496 4.320 0.000 0.000 0.284 9 K C 0.133 176.697 176.600 -0.060 0.000 1.046 9 K CA 0.013 56.304 56.287 0.007 0.000 0.999 9 K CB 0.430 32.906 32.500 -0.040 0.000 0.941 9 K HN 0.616 nan 8.250 nan 0.000 0.474 10 I N 2.508 123.011 120.570 -0.111 0.000 2.867 10 I HA 0.140 4.311 4.170 0.000 0.000 0.265 10 I C 1.075 177.134 176.117 -0.096 0.000 1.162 10 I CA 0.474 61.743 61.300 -0.051 0.000 1.471 10 I CB 0.481 38.482 38.000 0.001 0.000 1.123 10 I HN 0.884 nan 8.210 nan 0.000 0.440 11 G N 0.430 109.133 108.800 -0.162 0.000 2.341 11 G HA2 0.169 4.129 3.960 0.000 0.000 0.293 11 G HA3 0.169 4.129 3.960 0.000 0.000 0.293 11 G C -1.638 173.161 174.900 -0.168 0.000 1.298 11 G CA -0.778 44.240 45.100 -0.137 0.000 0.868 11 G HN 0.010 nan 8.290 nan 0.000 0.540 12 E N -0.468 119.650 120.200 -0.137 0.000 2.145 12 E HA 0.569 4.919 4.350 0.000 0.000 0.270 12 E C 0.662 177.187 176.600 -0.126 0.000 0.906 12 E CA -0.061 56.258 56.400 -0.135 0.000 0.761 12 E CB 1.861 31.502 29.700 -0.100 0.000 1.116 12 E HN 0.747 nan 8.360 nan 0.000 0.408 13 G N 0.539 109.249 108.800 -0.150 0.000 3.227 13 G HA2 0.004 3.964 3.960 0.000 0.000 0.171 13 G HA3 0.004 3.964 3.960 0.000 0.000 0.171 13 G C 1.104 175.956 174.900 -0.079 0.000 1.463 13 G CA 0.351 45.373 45.100 -0.129 0.000 1.016 13 G HN 0.565 nan 8.290 nan 0.000 0.594 14 T N -2.256 112.277 114.554 -0.034 0.000 2.833 14 T HA 0.071 4.421 4.350 0.000 0.000 0.269 14 T C 0.565 175.373 174.700 0.181 0.000 1.054 14 T CA 1.620 63.764 62.100 0.073 0.000 1.135 14 T CB -0.511 68.435 68.868 0.130 0.000 0.869 14 T HN 0.923 nan 8.240 nan 0.000 0.466 15 Y N -1.774 118.505 120.300 -0.035 0.000 2.656 15 Y HA 0.601 5.151 4.550 0.000 0.000 0.334 15 Y C 0.311 176.195 175.900 -0.027 0.000 1.179 15 Y CA -1.626 56.457 58.100 -0.027 0.000 1.050 15 Y CB 0.877 39.326 38.460 -0.018 0.000 1.308 15 Y HN 0.482 nan 8.280 nan 0.000 0.456 16 G N 0.173 108.947 108.800 -0.042 0.000 2.749 16 G HA2 0.065 4.026 3.960 0.000 0.000 0.242 16 G HA3 0.065 4.026 3.960 0.000 0.000 0.242 16 G C -1.547 173.256 174.900 -0.161 0.000 1.364 16 G CA -0.287 44.741 45.100 -0.121 0.000 0.888 16 G HN 1.329 nan 8.290 nan 0.000 0.566 17 V N -0.661 119.163 119.914 -0.149 0.000 2.680 17 V HA 0.652 4.772 4.120 0.000 0.000 0.309 17 V C 0.433 176.361 176.094 -0.277 0.000 1.052 17 V CA -0.769 61.392 62.300 -0.230 0.000 0.908 17 V CB 1.887 33.540 31.823 -0.283 0.000 1.001 17 V HN 0.962 nan 8.190 nan 0.000 0.431 18 V N 3.855 123.572 119.914 -0.327 0.000 2.435 18 V HA 0.524 4.644 4.120 0.000 0.000 0.290 18 V C -1.069 174.816 176.094 -0.348 0.000 1.030 18 V CA -0.600 61.569 62.300 -0.218 0.000 0.881 18 V CB 1.318 33.059 31.823 -0.136 0.000 0.983 18 V HN 0.751 nan 8.190 nan 0.000 0.445 19 Y N 2.251 122.576 120.300 0.042 0.000 2.468 19 Y HA 0.471 5.022 4.550 0.000 0.000 0.342 19 Y C 0.301 176.226 175.900 0.041 0.000 1.021 19 Y CA -0.886 57.236 58.100 0.035 0.000 1.079 19 Y CB 1.701 40.173 38.460 0.020 0.000 1.226 19 Y HN 0.445 nan 8.280 nan 0.000 0.460 20 K N 2.182 122.679 120.400 0.162 0.000 2.297 20 K HA 0.745 5.065 4.320 0.000 0.000 0.286 20 K C -0.983 175.590 176.600 -0.046 0.000 1.053 20 K CA -0.053 56.205 56.287 -0.049 0.000 0.940 20 K CB 0.378 32.755 32.500 -0.206 0.000 1.019 20 K HN 0.857 nan 8.250 nan 0.000 0.475 21 A N 4.039 126.804 122.820 -0.092 0.000 2.569 21 A HA 0.643 4.963 4.320 0.000 0.000 0.290 21 A C -1.492 176.090 177.584 -0.005 0.000 1.136 21 A CA -1.078 50.942 52.037 -0.029 0.000 0.710 21 A CB 1.278 20.272 19.000 -0.011 0.000 1.303 21 A HN 0.903 nan 8.150 nan 0.000 0.413 22 R N 1.105 121.646 120.500 0.069 0.000 2.561 22 R HA 0.513 4.853 4.340 0.000 0.000 0.297 22 R C -1.014 175.351 176.300 0.107 0.000 0.969 22 R CA -0.765 55.372 56.100 0.063 0.000 0.879 22 R CB 1.344 31.636 30.300 -0.014 0.000 1.178 22 R HN 0.579 nan 8.270 nan 0.000 0.445 23 N N 2.651 121.389 118.700 0.063 0.000 2.452 23 N HA 0.003 4.743 4.740 0.000 0.000 0.266 23 N C -0.213 175.209 175.510 -0.146 0.000 1.175 23 N CA 0.105 53.056 53.050 -0.165 0.000 0.945 23 N CB 1.111 39.505 38.487 -0.154 0.000 1.063 23 N HN 0.702 nan 8.380 nan 0.000 0.472 24 K N 3.309 123.595 120.400 -0.191 0.000 2.486 24 K HA 0.062 4.382 4.320 0.000 0.000 0.194 24 K C 1.329 177.861 176.600 -0.114 0.000 1.033 24 K CA 0.589 56.803 56.287 -0.122 0.000 1.004 24 K CB 0.476 32.909 32.500 -0.112 0.000 0.798 24 K HN 0.514 nan 8.250 nan 0.000 0.495 25 L N 0.009 121.149 121.223 -0.138 0.000 2.221 25 L HA -0.038 4.302 4.340 0.000 0.000 0.202 25 L C 2.317 179.140 176.870 -0.079 0.000 1.074 25 L CA 1.126 55.904 54.840 -0.105 0.000 0.795 25 L CB -0.140 41.847 42.059 -0.119 0.000 0.960 25 L HN 0.236 nan 8.230 nan 0.000 0.458 26 T N -4.574 109.930 114.554 -0.083 0.000 3.022 26 T HA 0.256 4.606 4.350 0.000 0.000 0.250 26 T C 1.482 176.161 174.700 -0.035 0.000 1.060 26 T CA 0.564 62.633 62.100 -0.051 0.000 1.013 26 T CB 0.861 69.703 68.868 -0.043 0.000 0.982 26 T HN 0.410 nan 8.240 nan 0.000 0.508 27 G N 1.570 110.346 108.800 -0.042 0.000 2.225 27 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 27 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 27 G C -0.076 174.818 174.900 -0.009 0.000 0.988 27 G CA 0.236 45.321 45.100 -0.026 0.000 0.625 27 G HN 0.873 nan 8.290 nan 0.000 0.527 28 E N 0.886 121.089 120.200 0.005 0.000 2.480 28 E HA 0.317 4.667 4.350 0.000 0.000 0.258 28 E C 0.296 176.924 176.600 0.047 0.000 0.984 28 E CA -0.207 56.214 56.400 0.035 0.000 0.930 28 E CB 0.513 30.242 29.700 0.048 0.000 0.936 28 E HN 0.188 nan 8.360 nan 0.000 0.466 29 V N 6.005 125.937 119.914 0.029 0.000 2.498 29 V HA 0.252 4.373 4.120 0.000 0.000 0.279 29 V C 0.351 176.470 176.094 0.040 0.000 1.048 29 V CA -0.181 62.098 62.300 -0.034 0.000 0.967 29 V CB 0.880 32.624 31.823 -0.131 0.000 0.988 29 V HN 0.566 nan 8.190 nan 0.000 0.473 30 V N 2.230 122.159 119.914 0.026 0.000 3.160 30 V HA 1.015 5.136 4.120 0.000 0.000 0.310 30 V C -0.271 175.921 176.094 0.163 0.000 1.181 30 V CA -1.033 61.353 62.300 0.142 0.000 1.047 30 V CB 2.096 33.994 31.823 0.125 0.000 1.068 30 V HN 1.005 nan 8.190 nan 0.000 0.441 31 A N 2.557 125.562 122.820 0.308 0.000 2.258 31 A HA 0.809 5.130 4.320 0.000 0.000 0.316 31 A C -0.567 177.161 177.584 0.240 0.000 1.279 31 A CA -0.567 51.670 52.037 0.333 0.000 0.876 31 A CB 0.255 19.466 19.000 0.352 0.000 1.170 31 A HN 0.933 nan 8.150 nan 0.000 0.520 32 L N 2.696 124.017 121.223 0.163 0.000 2.264 32 L HA 0.410 4.750 4.340 0.000 0.000 0.289 32 L C 0.389 177.409 176.870 0.249 0.000 1.044 32 L CA -0.351 54.573 54.840 0.141 0.000 0.807 32 L CB 1.414 43.496 42.059 0.039 0.000 1.192 32 L HN 0.761 nan 8.230 nan 0.000 0.425 33 K N 4.770 125.319 120.400 0.249 0.000 2.265 33 K HA 0.344 4.664 4.320 0.000 0.000 0.267 33 K C -0.830 175.828 176.600 0.097 0.000 0.994 33 K CA -0.684 55.687 56.287 0.141 0.000 0.860 33 K CB 1.237 33.811 32.500 0.124 0.000 1.099 33 K HN 0.381 nan 8.250 nan 0.000 0.448 34 K N 5.428 125.860 120.400 0.053 0.000 2.235 34 K HA 0.377 4.697 4.320 0.000 0.000 0.266 34 K C -1.102 175.430 176.600 -0.112 0.000 0.980 34 K CA -0.653 55.578 56.287 -0.095 0.000 0.849 34 K CB 0.832 33.410 32.500 0.129 0.000 1.098 34 K HN 0.573 nan 8.250 nan 0.000 0.445 35 I N 4.302 124.769 120.570 -0.172 0.000 2.436 35 I HA 0.340 4.510 4.170 0.000 0.000 0.289 35 I C -0.387 175.678 176.117 -0.087 0.000 1.010 35 I CA -0.916 60.354 61.300 -0.050 0.000 1.098 35 I CB 1.896 39.927 38.000 0.052 0.000 1.266 35 I HN 0.415 nan 8.210 nan 0.000 0.434 36 R N 6.023 126.503 120.500 -0.033 0.000 2.298 36 R HA 0.571 4.911 4.340 0.000 0.000 0.310 36 R C -0.664 175.636 176.300 0.000 0.000 1.068 36 R CA -0.276 55.812 56.100 -0.021 0.000 0.957 36 R CB 0.540 30.841 30.300 0.002 0.000 1.003 36 R HN 0.497 nan 8.270 nan 0.000 0.454 37 L N 0.953 122.180 121.223 0.007 0.000 2.544 37 L HA 0.469 4.810 4.340 0.000 0.000 0.256 37 L C -0.206 176.679 176.870 0.024 0.000 1.097 37 L CA -0.816 54.037 54.840 0.021 0.000 0.812 37 L CB 1.008 43.095 42.059 0.046 0.000 1.440 37 L HN 0.592 nan 8.230 nan 0.000 0.496 38 D N -0.646 119.770 120.400 0.026 0.000 2.788 38 D HA 0.326 4.966 4.640 0.000 0.000 0.247 38 D C -1.241 175.075 176.300 0.027 0.000 1.236 38 D CA -0.314 53.701 54.000 0.024 0.000 0.898 38 D CB 1.730 42.540 40.800 0.017 0.000 1.401 38 D HN 0.408 nan 8.370 nan 0.000 0.549 39 T N 2.553 117.123 114.554 0.027 0.000 2.902 39 T HA 0.446 4.797 4.350 0.000 0.000 0.283 39 T C 0.583 175.293 174.700 0.018 0.000 1.009 39 T CA -0.544 61.571 62.100 0.024 0.000 1.051 39 T CB 1.735 70.616 68.868 0.022 0.000 0.999 39 T HN 0.589 nan 8.240 nan 0.000 0.474 40 E N 0.017 120.226 120.200 0.016 0.000 4.384 40 E HA -0.230 4.120 4.350 0.000 0.000 0.192 40 E C 1.201 177.809 176.600 0.013 0.000 0.793 40 E CA 2.046 58.454 56.400 0.013 0.000 2.528 40 E CB -1.545 28.161 29.700 0.011 0.000 1.597 40 E HN 0.877 nan 8.360 nan 0.000 0.616 41 T N -2.579 111.984 114.554 0.014 0.000 2.969 41 T HA 0.352 4.702 4.350 0.000 0.000 0.258 41 T C 1.387 176.093 174.700 0.010 0.000 0.962 41 T CA 0.733 62.839 62.100 0.011 0.000 0.903 41 T CB 0.733 69.606 68.868 0.010 0.000 1.177 41 T HN 0.203 nan 8.240 nan 0.000 0.511 42 E N 0.505 120.712 120.200 0.012 0.000 2.717 42 E HA 0.444 4.794 4.350 0.000 0.000 0.204 42 E C 1.202 177.809 176.600 0.011 0.000 0.911 42 E CA 0.706 57.111 56.400 0.008 0.000 1.370 42 E CB 0.754 30.456 29.700 0.003 0.000 1.315 42 E HN 0.578 nan 8.360 nan 0.000 0.643 43 G N 1.084 109.898 108.800 0.022 0.000 2.542 43 G HA2 -0.261 3.699 3.960 0.000 0.000 0.235 43 G HA3 -0.261 3.699 3.960 0.000 0.000 0.235 43 G C -0.381 174.529 174.900 0.017 0.000 1.286 43 G CA -0.208 44.914 45.100 0.037 0.000 0.904 43 G HN 0.261 nan 8.290 nan 0.000 0.577 44 V N 3.896 123.810 119.914 0.001 0.000 2.555 44 V HA 0.425 4.545 4.120 0.000 0.000 0.286 44 V C -1.089 174.964 176.094 -0.068 0.000 1.044 44 V CA -0.274 61.989 62.300 -0.063 0.000 1.026 44 V CB 1.005 32.755 31.823 -0.121 0.000 0.981 44 V HN 0.717 nan 8.190 nan 0.000 0.480 45 P HA 0.140 nan 4.420 nan 0.000 0.272 45 P C 0.827 178.036 177.300 -0.151 0.000 1.223 45 P CA -0.245 62.783 63.100 -0.119 0.000 0.784 45 P CB 0.754 32.361 31.700 -0.155 0.000 0.923 46 S N 0.450 116.074 115.700 -0.126 0.000 2.419 46 S HA -0.171 4.299 4.470 0.000 0.000 0.233 46 S C 1.661 176.154 174.600 -0.178 0.000 1.016 46 S CA 1.755 59.886 58.200 -0.116 0.000 0.974 46 S CB -1.841 61.315 63.200 -0.072 0.000 0.786 46 S HN 0.644 nan 8.310 nan 0.000 0.492 47 T N 0.732 115.105 114.554 -0.303 0.000 2.746 47 T HA 0.072 4.422 4.350 0.000 0.000 0.267 47 T C 2.023 176.434 174.700 -0.481 0.000 1.039 47 T CA 1.154 62.984 62.100 -0.450 0.000 1.142 47 T CB -0.948 67.424 68.868 -0.826 0.000 0.866 47 T HN 0.568 nan 8.240 nan 0.000 0.444 48 A N 1.039 123.542 122.820 -0.529 0.000 1.969 48 A HA 0.202 4.523 4.320 0.000 0.000 0.218 48 A C 2.366 179.910 177.584 -0.068 0.000 1.169 48 A CA 0.968 52.911 52.037 -0.156 0.000 0.635 48 A CB -0.810 18.139 19.000 -0.085 0.000 0.810 48 A HN 0.546 nan 8.150 nan 0.000 0.445 49 I N -0.814 119.696 120.570 -0.100 0.000 2.226 49 I HA -0.261 3.909 4.170 0.000 0.000 0.245 49 I C 2.788 178.887 176.117 -0.030 0.000 1.100 49 I CA 1.304 62.569 61.300 -0.058 0.000 1.374 49 I CB -0.170 37.794 38.000 -0.059 0.000 1.057 49 I HN 0.281 nan 8.210 nan 0.000 0.413 50 R N 0.179 120.658 120.500 -0.035 0.000 2.062 50 R HA -0.212 4.128 4.340 0.000 0.000 0.231 50 R C 2.255 178.581 176.300 0.044 0.000 1.136 50 R CA 1.756 57.856 56.100 -0.001 0.000 0.948 50 R CB -0.411 29.885 30.300 -0.007 0.000 0.845 50 R HN 0.365 nan 8.270 nan 0.000 0.430 51 E N 0.984 121.231 120.200 0.079 0.000 2.085 51 E HA -0.205 4.145 4.350 0.000 0.000 0.194 51 E C 1.840 178.509 176.600 0.114 0.000 0.994 51 E CA 1.337 57.843 56.400 0.175 0.000 0.801 51 E CB -0.035 29.849 29.700 0.307 0.000 0.743 51 E HN 0.291 nan 8.360 nan 0.000 0.453 52 I N 0.943 121.558 120.570 0.075 0.000 2.133 52 I HA -0.256 3.915 4.170 0.000 0.000 0.238 52 I C 2.747 178.865 176.117 0.001 0.000 1.074 52 I CA 1.322 62.637 61.300 0.024 0.000 1.342 52 I CB -0.478 37.523 38.000 0.001 0.000 1.053 52 I HN 0.205 nan 8.210 nan 0.000 0.404 53 S N 1.437 117.138 115.700 0.002 0.000 2.382 53 S HA -0.115 4.355 4.470 0.000 0.000 0.228 53 S C 1.981 176.579 174.600 -0.002 0.000 1.027 53 S CA 1.030 59.228 58.200 -0.002 0.000 0.991 53 S CB -0.884 62.315 63.200 -0.003 0.000 0.823 53 S HN 0.388 nan 8.310 nan 0.000 0.469 54 L N -0.028 121.197 121.223 0.004 0.000 2.131 54 L HA 0.072 4.412 4.340 0.000 0.000 0.206 54 L C 2.461 179.290 176.870 -0.069 0.000 1.087 54 L CA 0.409 55.249 54.840 -0.001 0.000 0.767 54 L CB -0.591 41.498 42.059 0.050 0.000 0.917 54 L HN 0.264 nan 8.230 nan 0.000 0.441 55 L N 0.415 121.569 121.223 -0.114 0.000 2.127 55 L HA -0.205 4.135 4.340 0.000 0.000 0.211 55 L C 2.338 179.154 176.870 -0.090 0.000 1.089 55 L CA 1.733 56.461 54.840 -0.187 0.000 0.757 55 L CB -0.738 41.250 42.059 -0.118 0.000 0.899 55 L HN 0.194 nan 8.230 nan 0.000 0.434 56 K N -0.770 119.605 120.400 -0.042 0.000 2.432 56 K HA -0.058 4.262 4.320 0.000 0.000 0.196 56 K C 1.223 177.830 176.600 0.012 0.000 1.038 56 K CA 0.537 56.814 56.287 -0.016 0.000 0.986 56 K CB 0.056 32.550 32.500 -0.009 0.000 0.782 56 K HN 0.400 nan 8.250 nan 0.000 0.485 57 E N 0.447 120.661 120.200 0.023 0.000 2.444 57 E HA 0.098 4.448 4.350 0.000 0.000 0.191 57 E C -0.396 176.274 176.600 0.116 0.000 1.041 57 E CA 0.051 56.497 56.400 0.077 0.000 0.883 57 E CB 0.396 30.142 29.700 0.076 0.000 1.024 57 E HN 0.143 nan 8.360 nan 0.000 0.470 58 L N 2.226 123.490 121.223 0.069 0.000 2.495 58 L HA 0.241 4.581 4.340 0.000 0.000 0.248 58 L C -0.419 176.499 176.870 0.081 0.000 1.229 58 L CA -0.384 54.551 54.840 0.158 0.000 0.942 58 L CB 0.676 42.742 42.059 0.012 0.000 1.242 58 L HN 0.043 nan 8.230 nan 0.000 0.484 59 N N 2.053 120.809 118.700 0.093 0.000 2.420 59 N HA 0.278 5.018 4.740 0.000 0.000 0.249 59 N C -1.006 174.381 175.510 -0.206 0.000 1.033 59 N CA -0.244 52.784 53.050 -0.036 0.000 0.944 59 N CB 0.837 39.326 38.487 0.002 0.000 1.113 59 N HN 0.535 nan 8.380 nan 0.000 0.502 60 H N 2.868 121.724 119.070 -0.358 0.000 3.094 60 H HA 0.271 4.828 4.556 0.000 0.000 0.346 60 H C -2.257 172.885 175.328 -0.309 0.000 1.238 60 H CA -1.103 54.611 56.048 -0.557 0.000 1.209 60 H CB 1.878 31.033 29.762 -1.012 0.000 1.911 60 H HN 0.334 nan 8.280 nan 0.000 0.540 61 P HA -0.056 nan 4.420 nan 0.000 0.221 61 P C -0.134 177.115 177.300 -0.085 0.000 1.145 61 P CA 1.234 64.157 63.100 -0.295 0.000 0.795 61 P CB 0.199 31.697 31.700 -0.336 0.000 0.775 62 N N -0.985 117.815 118.700 0.168 0.000 2.279 62 N HA 0.229 4.969 4.740 0.000 0.000 0.226 62 N C -0.110 175.449 175.510 0.082 0.000 1.126 62 N CA -0.048 53.079 53.050 0.128 0.000 0.846 62 N CB 0.135 38.692 38.487 0.116 0.000 1.050 62 N HN 0.144 nan 8.380 nan 0.000 0.502 63 I N 0.330 120.945 120.570 0.076 0.000 2.498 63 I HA 0.207 4.377 4.170 0.000 0.000 0.290 63 I C -0.192 175.952 176.117 0.045 0.000 1.032 63 I CA -1.117 60.227 61.300 0.072 0.000 1.073 63 I CB 2.229 40.247 38.000 0.030 0.000 1.251 63 I HN -0.195 nan 8.210 nan 0.000 0.426 64 V N 7.030 126.992 119.914 0.081 0.000 2.788 64 V HA 0.020 4.140 4.120 0.000 0.000 0.307 64 V C 0.308 176.468 176.094 0.110 0.000 1.069 64 V CA 0.284 62.634 62.300 0.084 0.000 1.173 64 V CB 0.568 32.441 31.823 0.084 0.000 0.925 64 V HN 0.620 nan 8.190 nan 0.000 0.492 65 K N 5.608 126.082 120.400 0.123 0.000 2.258 65 K HA 0.341 4.661 4.320 0.000 0.000 0.284 65 K C -0.644 176.046 176.600 0.151 0.000 1.051 65 K CA -0.621 55.725 56.287 0.097 0.000 0.923 65 K CB 1.398 33.932 32.500 0.057 0.000 1.046 65 K HN 0.529 nan 8.250 nan 0.000 0.474 66 L N 5.014 126.255 121.223 0.030 0.000 2.290 66 L HA 0.149 4.489 4.340 0.000 0.000 0.284 66 L C 0.328 177.110 176.870 -0.146 0.000 1.078 66 L CA 0.377 55.099 54.840 -0.197 0.000 0.815 66 L CB 0.531 42.457 42.059 -0.221 0.000 1.162 66 L HN 0.698 nan 8.230 nan 0.000 0.435 67 L N 2.926 124.057 121.223 -0.154 0.000 2.408 67 L HA 0.388 4.728 4.340 0.000 0.000 0.215 67 L C 0.112 176.950 176.870 -0.054 0.000 1.081 67 L CA 0.166 54.971 54.840 -0.057 0.000 0.840 67 L CB -0.005 42.055 42.059 0.001 0.000 1.002 67 L HN 0.658 nan 8.230 nan 0.000 0.468 68 D N -1.842 118.497 120.400 -0.101 0.000 2.692 68 D HA 0.399 5.039 4.640 0.000 0.000 0.290 68 D C -1.559 174.694 176.300 -0.079 0.000 1.281 68 D CA -0.254 53.716 54.000 -0.050 0.000 0.804 68 D CB 2.514 43.325 40.800 0.019 0.000 1.331 68 D HN -0.339 nan 8.370 nan 0.000 0.432 69 V N 1.667 121.569 119.914 -0.019 0.000 2.577 69 V HA 0.540 4.660 4.120 0.000 0.000 0.303 69 V C -0.402 175.739 176.094 0.077 0.000 1.042 69 V CA -0.540 61.762 62.300 0.003 0.000 0.872 69 V CB 1.657 33.476 31.823 -0.007 0.000 0.998 69 V HN 0.431 nan 8.190 nan 0.000 0.423 70 I N 4.271 124.923 120.570 0.136 0.000 2.420 70 I HA 0.370 4.540 4.170 0.000 0.000 0.282 70 I C -0.169 176.108 176.117 0.267 0.000 1.019 70 I CA -0.265 61.148 61.300 0.190 0.000 1.130 70 I CB 1.072 39.186 38.000 0.190 0.000 1.262 70 I HN 0.662 nan 8.210 nan 0.000 0.454 71 H N 5.975 125.105 119.070 0.099 0.000 2.746 71 H HA 0.339 4.896 4.556 0.000 0.000 0.269 71 H C -0.096 175.277 175.328 0.074 0.000 1.248 71 H CA -0.445 55.647 56.048 0.075 0.000 1.258 71 H CB 0.604 30.393 29.762 0.045 0.000 1.441 71 H HN 0.526 nan 8.280 nan 0.000 0.508 72 T N 2.111 116.806 114.554 0.235 0.000 2.729 72 T HA -0.077 4.273 4.350 0.000 0.000 0.298 72 T C 1.457 176.165 174.700 0.015 0.000 1.013 72 T CA -0.474 61.688 62.100 0.103 0.000 0.957 72 T CB 1.161 70.124 68.868 0.159 0.000 1.130 72 T HN 0.707 nan 8.240 nan 0.000 0.526 73 E N 0.041 120.239 120.200 -0.004 0.000 2.112 73 E HA -0.104 4.246 4.350 0.000 0.000 0.190 73 E C 1.438 178.061 176.600 0.038 0.000 0.979 73 E CA 1.082 57.472 56.400 -0.017 0.000 0.814 73 E CB -0.024 29.667 29.700 -0.015 0.000 0.762 73 E HN 0.575 nan 8.360 nan 0.000 0.460 74 N N -0.467 118.265 118.700 0.054 0.000 2.388 74 N HA 0.055 4.795 4.740 0.000 0.000 0.176 74 N C -0.366 175.172 175.510 0.047 0.000 1.062 74 N CA 0.339 53.420 53.050 0.052 0.000 0.895 74 N CB 0.504 39.021 38.487 0.050 0.000 1.018 74 N HN -0.165 nan 8.380 nan 0.000 0.456 75 K N -0.070 120.363 120.400 0.055 0.000 2.527 75 K HA 0.473 4.793 4.320 0.000 0.000 0.260 75 K C -2.032 174.561 176.600 -0.011 0.000 0.937 75 K CA -0.676 55.589 56.287 -0.036 0.000 0.826 75 K CB 2.595 35.014 32.500 -0.135 0.000 1.359 75 K HN -0.124 nan 8.250 nan 0.000 0.434 76 L N 2.101 123.233 121.223 -0.151 0.000 2.346 76 L HA 0.593 4.933 4.340 0.000 0.000 0.274 76 L C -1.829 174.882 176.870 -0.265 0.000 1.007 76 L CA -0.291 54.495 54.840 -0.090 0.000 0.818 76 L CB 1.063 43.065 42.059 -0.096 0.000 1.284 76 L HN 0.587 nan 8.230 nan 0.000 0.424 77 Y N 4.744 125.063 120.300 0.031 0.000 2.361 77 Y HA 0.582 5.132 4.550 0.000 0.000 0.337 77 Y C -0.692 175.184 175.900 -0.040 0.000 0.965 77 Y CA -0.680 57.418 58.100 -0.003 0.000 1.091 77 Y CB 1.829 40.262 38.460 -0.046 0.000 1.182 77 Y HN 0.371 nan 8.280 nan 0.000 0.450 78 L N 4.565 125.842 121.223 0.090 0.000 2.295 78 L HA 0.636 4.977 4.340 0.000 0.000 0.285 78 L C -0.736 176.037 176.870 -0.163 0.000 1.035 78 L CA -1.183 53.603 54.840 -0.089 0.000 0.806 78 L CB 1.267 43.237 42.059 -0.148 0.000 1.214 78 L HN 0.288 nan 8.230 nan 0.000 0.426 79 V N 3.435 123.173 119.914 -0.292 0.000 2.370 79 V HA 0.435 4.555 4.120 0.000 0.000 0.283 79 V C -0.281 175.629 176.094 -0.306 0.000 1.023 79 V CA -0.273 61.902 62.300 -0.207 0.000 0.857 79 V CB 1.260 32.997 31.823 -0.144 0.000 0.985 79 V HN 0.405 nan 8.190 nan 0.000 0.443 80 F N 1.998 121.964 119.950 0.026 0.000 2.523 80 F HA 0.478 5.006 4.527 0.000 0.000 0.329 80 F C 0.776 176.620 175.800 0.072 0.000 1.061 80 F CA -0.993 57.033 58.000 0.044 0.000 0.967 80 F CB 1.315 40.339 39.000 0.040 0.000 1.218 80 F HN 0.635 nan 8.300 nan 0.000 0.480 81 E N 0.871 121.230 120.200 0.265 0.000 2.415 81 E HA 0.058 4.409 4.350 0.000 0.000 0.262 81 E C -1.343 175.399 176.600 0.238 0.000 1.038 81 E CA -0.244 56.279 56.400 0.205 0.000 0.921 81 E CB 0.671 30.453 29.700 0.137 0.000 0.950 81 E HN 0.447 nan 8.360 nan 0.000 0.438 82 F N 3.220 123.213 119.950 0.072 0.000 2.410 82 F HA 0.360 4.887 4.527 0.000 0.000 0.349 82 F C -0.972 174.842 175.800 0.022 0.000 1.117 82 F CA -0.784 57.241 58.000 0.042 0.000 1.104 82 F CB 0.697 39.717 39.000 0.034 0.000 1.122 82 F HN 0.442 nan 8.300 nan 0.000 0.483 83 L N 4.435 125.343 121.223 -0.526 0.000 2.347 83 L HA 0.320 4.660 4.340 0.000 0.000 0.268 83 L C 1.289 177.883 176.870 -0.459 0.000 1.019 83 L CA -0.327 54.321 54.840 -0.319 0.000 0.806 83 L CB 0.782 42.706 42.059 -0.225 0.000 1.339 83 L HN 0.722 nan 8.230 nan 0.000 0.463 84 H N -0.324 118.596 119.070 -0.250 0.000 2.293 84 H HA -0.050 4.506 4.556 0.000 0.000 0.300 84 H C -0.158 175.044 175.328 -0.210 0.000 1.082 84 H CA 2.021 57.976 56.048 -0.154 0.000 1.308 84 H CB 0.387 30.094 29.762 -0.092 0.000 1.375 84 H HN 0.535 nan 8.280 nan 0.000 0.495 85 Q N -0.466 119.219 119.800 -0.192 0.000 2.756 85 Q HA 0.147 4.487 4.340 0.000 0.000 0.295 85 Q C -1.497 174.411 176.000 -0.153 0.000 0.903 85 Q CA -0.767 54.921 55.803 -0.192 0.000 0.768 85 Q CB 1.477 30.195 28.738 -0.034 0.000 1.472 85 Q HN 0.350 nan 8.270 nan 0.000 0.416 86 D N 0.588 120.915 120.400 -0.122 0.000 2.360 86 D HA 0.040 4.681 4.640 0.000 0.000 0.242 86 D C 0.738 177.019 176.300 -0.032 0.000 1.184 86 D CA -0.500 53.436 54.000 -0.106 0.000 0.930 86 D CB 1.452 42.190 40.800 -0.102 0.000 1.161 86 D HN 0.483 nan 8.370 nan 0.000 0.447 87 L N 0.807 121.999 121.223 -0.052 0.000 2.093 87 L HA -0.143 4.197 4.340 0.000 0.000 0.208 87 L C 2.522 179.455 176.870 0.104 0.000 1.085 87 L CA 1.758 56.620 54.840 0.037 0.000 0.755 87 L CB -0.834 41.205 42.059 -0.033 0.000 0.904 87 L HN 0.579 nan 8.230 nan 0.000 0.435 88 K N -0.395 120.030 120.400 0.040 0.000 2.032 88 K HA -0.222 4.098 4.320 0.000 0.000 0.209 88 K C 2.081 178.724 176.600 0.072 0.000 1.048 88 K CA 1.789 58.107 56.287 0.052 0.000 0.927 88 K CB -0.081 32.430 32.500 0.017 0.000 0.712 88 K HN 0.289 nan 8.250 nan 0.000 0.441 89 K N -0.362 120.081 120.400 0.071 0.000 2.148 89 K HA -0.149 4.171 4.320 0.000 0.000 0.204 89 K C 2.081 178.769 176.600 0.146 0.000 1.050 89 K CA 1.198 57.535 56.287 0.083 0.000 0.942 89 K CB -0.262 32.277 32.500 0.064 0.000 0.724 89 K HN 0.163 nan 8.250 nan 0.000 0.446 90 F N 1.951 121.918 119.950 0.028 0.000 2.102 90 F HA -0.138 4.389 4.527 0.000 0.000 0.298 90 F C 2.156 177.992 175.800 0.059 0.000 1.105 90 F CA 1.427 59.461 58.000 0.056 0.000 1.239 90 F CB -0.233 38.807 39.000 0.067 0.000 0.991 90 F HN -0.103 nan 8.300 nan 0.000 0.474 91 M N -0.118 119.495 119.600 0.022 0.000 2.117 91 M HA -0.215 4.265 4.480 0.000 0.000 0.262 91 M C 1.689 177.933 176.300 -0.093 0.000 1.065 91 M CA 1.842 57.087 55.300 -0.092 0.000 1.114 91 M CB -0.579 32.037 32.600 0.026 0.000 1.361 91 M HN -0.007 nan 8.290 nan 0.000 0.408 92 D N 0.624 121.009 120.400 -0.026 0.000 2.221 92 D HA -0.097 4.543 4.640 0.000 0.000 0.204 92 D C 1.598 177.875 176.300 -0.039 0.000 0.982 92 D CA 1.301 55.291 54.000 -0.016 0.000 0.857 92 D CB -0.151 40.658 40.800 0.014 0.000 0.934 92 D HN 0.345 nan 8.370 nan 0.000 0.475 93 A N -0.480 122.301 122.820 -0.064 0.000 2.252 93 A HA 0.136 4.456 4.320 0.000 0.000 0.207 93 A C 1.380 178.885 177.584 -0.131 0.000 1.194 93 A CA 0.422 52.417 52.037 -0.069 0.000 0.809 93 A CB 0.275 19.252 19.000 -0.038 0.000 0.814 93 A HN 0.063 nan 8.150 nan 0.000 0.482 94 S N -1.919 113.678 115.700 -0.171 0.000 2.904 94 S HA 0.330 4.800 4.470 0.000 0.000 0.260 94 S C 1.498 176.028 174.600 -0.115 0.000 1.000 94 S CA 0.187 58.281 58.200 -0.178 0.000 1.274 94 S CB 0.288 63.281 63.200 -0.345 0.000 1.196 94 S HN 0.663 nan 8.310 nan 0.000 0.678 95 A N 1.882 124.653 122.820 -0.081 0.000 1.948 95 A HA -0.056 4.265 4.320 0.000 0.000 0.220 95 A C 1.770 179.324 177.584 -0.050 0.000 1.177 95 A CA 1.428 53.432 52.037 -0.055 0.000 0.636 95 A CB -0.570 18.410 19.000 -0.035 0.000 0.815 95 A HN 0.452 nan 8.150 nan 0.000 0.449 96 L N -1.126 120.069 121.223 -0.046 0.000 1.909 96 L HA -0.134 4.206 4.340 0.000 0.000 0.216 96 L C 2.900 179.744 176.870 -0.043 0.000 1.097 96 L CA 2.044 56.861 54.840 -0.039 0.000 0.777 96 L CB -1.037 41.003 42.059 -0.031 0.000 0.887 96 L HN 0.370 nan 8.230 nan 0.000 0.432 97 T N -0.728 113.799 114.554 -0.045 0.000 2.635 97 T HA 0.072 4.422 4.350 0.000 0.000 0.267 97 T C 0.790 175.461 174.700 -0.049 0.000 1.040 97 T CA 1.074 63.148 62.100 -0.044 0.000 1.156 97 T CB -0.659 68.184 68.868 -0.042 0.000 0.863 97 T HN 0.682 nan 8.240 nan 0.000 0.430 98 G N 0.392 109.153 108.800 -0.065 0.000 2.587 98 G HA2 -0.013 3.947 3.960 0.000 0.000 0.686 98 G HA3 -0.013 3.947 3.960 0.000 0.000 0.686 98 G C -0.764 174.100 174.900 -0.060 0.000 1.236 98 G CA -0.932 44.132 45.100 -0.060 0.000 0.820 98 G HN 0.480 nan 8.290 nan 0.000 0.645 99 I N 2.477 123.025 120.570 -0.038 0.000 2.588 99 I HA 0.235 4.405 4.170 0.000 0.000 0.283 99 I C -1.348 174.790 176.117 0.035 0.000 1.119 99 I CA -1.519 59.790 61.300 0.015 0.000 1.419 99 I CB 0.914 38.988 38.000 0.124 0.000 1.394 99 I HN 0.300 nan 8.210 nan 0.000 0.562 100 P HA 0.088 nan 4.420 nan 0.000 0.269 100 P C 0.747 178.065 177.300 0.030 0.000 1.215 100 P CA -0.236 62.876 63.100 0.019 0.000 0.780 100 P CB 0.811 32.517 31.700 0.010 0.000 0.898 101 L N 2.634 123.877 121.223 0.034 0.000 2.079 101 L HA -0.138 4.202 4.340 0.000 0.000 0.210 101 L C -0.616 176.272 176.870 0.030 0.000 1.081 101 L CA 2.019 56.896 54.840 0.062 0.000 0.752 101 L CB -1.831 40.266 42.059 0.063 0.000 0.896 101 L HN 0.404 nan 8.230 nan 0.000 0.433 102 P HA -0.167 nan 4.420 nan 0.000 0.217 102 P C 1.688 178.932 177.300 -0.094 0.000 1.151 102 P CA 0.944 64.006 63.100 -0.063 0.000 0.828 102 P CB 0.122 31.782 31.700 -0.065 0.000 0.788 103 L N -0.830 120.324 121.223 -0.115 0.000 2.109 103 L HA -0.062 4.278 4.340 0.000 0.000 0.207 103 L C 2.116 178.818 176.870 -0.279 0.000 1.086 103 L CA 1.565 56.235 54.840 -0.283 0.000 0.760 103 L CB -1.060 40.840 42.059 -0.265 0.000 0.910 103 L HN -0.126 nan 8.230 nan 0.000 0.437 104 I N -0.539 120.018 120.570 -0.020 0.000 2.226 104 I HA -0.342 3.828 4.170 0.000 0.000 0.245 104 I C 2.540 178.784 176.117 0.212 0.000 1.100 104 I CA 1.534 62.934 61.300 0.167 0.000 1.374 104 I CB -0.376 37.777 38.000 0.255 0.000 1.057 104 I HN 0.304 nan 8.210 nan 0.000 0.413 105 K N 0.467 120.965 120.400 0.164 0.000 2.057 105 K HA -0.212 4.108 4.320 0.000 0.000 0.207 105 K C 2.370 179.098 176.600 0.214 0.000 1.049 105 K CA 1.810 58.206 56.287 0.182 0.000 0.931 105 K CB -0.086 32.350 32.500 -0.107 0.000 0.714 105 K HN 0.173 nan 8.250 nan 0.000 0.440 106 S N -0.506 115.222 115.700 0.047 0.000 2.368 106 S HA -0.141 4.329 4.470 0.000 0.000 0.224 106 S C 1.915 176.646 174.600 0.219 0.000 1.029 106 S CA 0.772 59.009 58.200 0.062 0.000 0.988 106 S CB -0.370 62.785 63.200 -0.074 0.000 0.838 106 S HN 0.363 nan 8.310 nan 0.000 0.462 107 Y N 1.306 121.665 120.300 0.099 0.000 2.128 107 Y HA -0.024 4.526 4.550 0.000 0.000 0.284 107 Y C 2.375 178.314 175.900 0.065 0.000 1.154 107 Y CA 0.724 58.864 58.100 0.066 0.000 1.149 107 Y CB -1.328 37.171 38.460 0.065 0.000 0.976 107 Y HN 0.303 nan 8.280 nan 0.000 0.505 108 L N -0.661 120.729 121.223 0.278 0.000 2.012 108 L HA -0.246 4.094 4.340 0.000 0.000 0.210 108 L C 2.289 179.234 176.870 0.125 0.000 1.073 108 L CA 1.635 56.575 54.840 0.167 0.000 0.748 108 L CB -1.260 40.857 42.059 0.096 0.000 0.891 108 L HN 0.186 nan 8.230 nan 0.000 0.431 109 F N -0.121 119.777 119.950 -0.088 0.000 2.171 109 F HA -0.240 4.287 4.527 0.000 0.000 0.300 109 F C 2.431 178.071 175.800 -0.266 0.000 1.090 109 F CA 1.822 59.476 58.000 -0.578 0.000 1.293 109 F CB -0.169 38.397 39.000 -0.723 0.000 1.013 109 F HN 0.236 nan 8.300 nan 0.000 0.486 110 Q N 0.046 119.872 119.800 0.044 0.000 2.123 110 Q HA -0.104 4.236 4.340 0.000 0.000 0.199 110 Q C 2.288 178.227 176.000 -0.102 0.000 0.966 110 Q CA 1.493 57.276 55.803 -0.032 0.000 0.845 110 Q CB -0.178 28.610 28.738 0.083 0.000 0.907 110 Q HN 0.463 nan 8.270 nan 0.000 0.439 111 L N 0.248 121.427 121.223 -0.073 0.000 2.083 111 L HA -0.207 4.133 4.340 0.000 0.000 0.209 111 L C 2.164 178.941 176.870 -0.155 0.000 1.083 111 L CA 0.954 55.729 54.840 -0.108 0.000 0.752 111 L CB -0.340 41.667 42.059 -0.086 0.000 0.899 111 L HN 0.252 nan 8.230 nan 0.000 0.433 112 L N -1.007 120.106 121.223 -0.185 0.000 2.109 112 L HA -0.190 4.150 4.340 0.000 0.000 0.207 112 L C 2.655 179.368 176.870 -0.261 0.000 1.086 112 L CA 1.101 55.817 54.840 -0.207 0.000 0.760 112 L CB -0.388 41.547 42.059 -0.207 0.000 0.910 112 L HN 0.298 nan 8.230 nan 0.000 0.437 113 Q N -0.273 119.319 119.800 -0.347 0.000 2.084 113 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 113 Q C 2.319 178.135 176.000 -0.306 0.000 0.978 113 Q CA 1.459 57.088 55.803 -0.290 0.000 0.844 113 Q CB -0.410 28.183 28.738 -0.242 0.000 0.898 113 Q HN 0.585 nan 8.270 nan 0.000 0.426 114 G N 1.029 109.653 108.800 -0.294 0.000 2.433 114 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 114 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 114 G C 1.359 176.114 174.900 -0.242 0.000 1.186 114 G CA 0.727 45.607 45.100 -0.366 0.000 0.779 114 G HN 0.236 nan 8.290 nan 0.000 0.543 115 L N 1.302 122.392 121.223 -0.221 0.000 2.017 115 L HA 0.169 4.509 4.340 0.000 0.000 0.208 115 L C 3.141 179.800 176.870 -0.352 0.000 1.073 115 L CA 2.129 56.786 54.840 -0.304 0.000 0.745 115 L CB -0.698 41.178 42.059 -0.306 0.000 0.894 115 L HN 0.246 nan 8.230 nan 0.000 0.432 116 A N -1.058 121.650 122.820 -0.187 0.000 1.908 116 A HA -0.295 4.025 4.320 0.000 0.000 0.218 116 A C 2.282 179.879 177.584 0.021 0.000 1.181 116 A CA 2.017 54.026 52.037 -0.047 0.000 0.627 116 A CB -1.200 17.783 19.000 -0.027 0.000 0.818 116 A HN 0.535 nan 8.150 nan 0.000 0.445 117 F N 0.270 120.092 119.950 -0.215 0.000 2.134 117 F HA -0.222 4.305 4.527 0.000 0.000 0.299 117 F C 2.532 178.276 175.800 -0.093 0.000 1.097 117 F CA 1.596 59.469 58.000 -0.211 0.000 1.264 117 F CB -0.567 38.117 39.000 -0.527 0.000 1.001 117 F HN 0.316 nan 8.300 nan 0.000 0.479 118 C N 0.016 119.350 119.300 0.057 0.000 2.413 118 C HA -0.225 4.235 4.460 0.000 0.000 0.277 118 C C 2.731 177.873 174.990 0.254 0.000 1.228 118 C CA 1.321 60.419 59.018 0.133 0.000 1.731 118 C CB -1.550 26.304 27.740 0.189 0.000 2.042 118 C HN 0.507 nan 8.230 nan 0.000 0.468 119 H N 0.179 119.359 119.070 0.184 0.000 2.423 119 H HA -0.043 4.513 4.556 0.000 0.000 0.297 119 H C 2.478 177.932 175.328 0.209 0.000 1.075 119 H CA 1.487 57.706 56.048 0.284 0.000 1.342 119 H CB -0.740 29.157 29.762 0.226 0.000 1.395 119 H HN 0.367 nan 8.280 nan 0.000 0.530 120 S N -0.146 115.683 115.700 0.215 0.000 2.447 120 S HA -0.106 4.364 4.470 0.000 0.000 0.233 120 S C 0.924 175.507 174.600 -0.028 0.000 1.006 120 S CA 0.744 59.001 58.200 0.095 0.000 0.957 120 S CB -0.095 63.149 63.200 0.072 0.000 0.773 120 S HN 0.545 nan 8.310 nan 0.000 0.507 121 H N 0.623 119.569 119.070 -0.207 0.000 2.505 121 H HA 0.249 4.805 4.556 0.000 0.000 0.289 121 H C 0.257 175.461 175.328 -0.206 0.000 1.052 121 H CA -0.134 55.769 56.048 -0.242 0.000 1.156 121 H CB 0.073 29.634 29.762 -0.334 0.000 1.507 121 H HN 0.220 nan 8.280 nan 0.000 0.548 122 R N -1.603 118.774 120.500 -0.205 0.000 3.333 122 R HA -0.140 4.200 4.340 0.000 0.000 0.256 122 R C -1.527 174.566 176.300 -0.345 0.000 1.010 122 R CA 0.410 56.061 56.100 -0.749 0.000 0.680 122 R CB -3.267 26.453 30.300 -0.965 0.000 1.102 122 R HN 0.087 nan 8.270 nan 0.000 0.440 123 V N 0.902 120.932 119.914 0.194 0.000 2.680 123 V HA 0.581 4.701 4.120 0.000 0.000 0.309 123 V C 0.472 176.920 176.094 0.591 0.000 1.052 123 V CA -0.942 61.563 62.300 0.343 0.000 0.908 123 V CB 2.083 34.081 31.823 0.293 0.000 1.001 123 V HN 0.332 nan 8.190 nan 0.000 0.431 124 L N 3.525 125.028 121.223 0.467 0.000 2.322 124 L HA 0.500 4.840 4.340 0.000 0.000 0.281 124 L C 1.113 178.142 176.870 0.266 0.000 1.014 124 L CA -0.639 54.425 54.840 0.374 0.000 0.815 124 L CB 1.578 43.778 42.059 0.236 0.000 1.247 124 L HN 0.779 nan 8.230 nan 0.000 0.421 125 H N 4.424 123.582 119.070 0.147 0.000 2.294 125 H HA 0.054 4.611 4.556 0.000 0.000 0.306 125 H C 0.532 175.826 175.328 -0.057 0.000 1.065 125 H CA 1.343 57.349 56.048 -0.069 0.000 1.343 125 H CB 0.580 30.214 29.762 -0.214 0.000 1.396 125 H HN 0.603 nan 8.280 nan 0.000 0.506 126 R N -0.125 120.458 120.500 0.139 0.000 3.936 126 R HA -0.171 4.169 4.340 0.000 0.000 0.366 126 R C -0.635 175.697 176.300 0.053 0.000 1.158 126 R CA 0.989 57.130 56.100 0.069 0.000 0.969 126 R CB -1.681 28.639 30.300 0.032 0.000 1.504 126 R HN 0.359 nan 8.270 nan 0.000 0.538 127 D N 0.005 120.522 120.400 0.194 0.000 2.969 127 D HA 0.189 4.829 4.640 0.000 0.000 0.317 127 D C -0.459 175.900 176.300 0.099 0.000 1.650 127 D CA -0.197 53.863 54.000 0.100 0.000 0.789 127 D CB 0.411 41.210 40.800 -0.001 0.000 1.277 127 D HN 0.119 nan 8.370 nan 0.000 0.463 128 L N 2.042 123.291 121.223 0.043 0.000 2.477 128 L HA 0.222 4.562 4.340 0.000 0.000 0.272 128 L C 0.444 177.124 176.870 -0.316 0.000 1.157 128 L CA 0.657 55.359 54.840 -0.231 0.000 0.889 128 L CB 0.135 42.058 42.059 -0.227 0.000 1.158 128 L HN 0.088 nan 8.230 nan 0.000 0.473 129 K N 2.501 122.642 120.400 -0.432 0.000 2.607 129 K HA 0.420 4.741 4.320 0.000 0.000 0.287 129 K C -2.732 173.621 176.600 -0.411 0.000 0.996 129 K CA -1.536 54.304 56.287 -0.745 0.000 0.876 129 K CB 1.234 33.216 32.500 -0.864 0.000 1.496 129 K HN -0.131 nan 8.250 nan 0.000 0.415 130 P HA -0.195 nan 4.420 nan 0.000 0.217 130 P C 0.974 178.197 177.300 -0.128 0.000 1.148 130 P CA 1.306 64.317 63.100 -0.149 0.000 0.828 130 P CB 0.180 31.860 31.700 -0.033 0.000 0.783 131 Q N -1.277 118.446 119.800 -0.128 0.000 2.291 131 Q HA -0.067 4.273 4.340 0.000 0.000 0.205 131 Q C 0.858 176.774 176.000 -0.140 0.000 0.970 131 Q CA 0.790 56.525 55.803 -0.113 0.000 0.876 131 Q CB -0.322 28.353 28.738 -0.105 0.000 0.935 131 Q HN 0.252 nan 8.270 nan 0.000 0.455 132 N N -0.442 118.161 118.700 -0.161 0.000 2.268 132 N HA 0.148 4.888 4.740 0.000 0.000 0.204 132 N C -0.809 174.592 175.510 -0.182 0.000 1.124 132 N CA 0.301 53.257 53.050 -0.157 0.000 0.838 132 N CB 0.600 39.013 38.487 -0.124 0.000 0.994 132 N HN 0.123 nan 8.380 nan 0.000 0.489 133 L N 0.841 121.951 121.223 -0.188 0.000 2.346 133 L HA 0.539 4.879 4.340 0.000 0.000 0.276 133 L C -0.518 176.229 176.870 -0.205 0.000 1.006 133 L CA -0.616 54.102 54.840 -0.204 0.000 0.817 133 L CB 2.074 44.005 42.059 -0.215 0.000 1.272 133 L HN -0.248 nan 8.230 nan 0.000 0.421 134 L N 4.586 125.680 121.223 -0.215 0.000 2.365 134 L HA 0.650 4.990 4.340 0.000 0.000 0.273 134 L C -0.507 176.207 176.870 -0.260 0.000 1.000 134 L CA -0.728 53.978 54.840 -0.223 0.000 0.819 134 L CB 2.326 44.263 42.059 -0.203 0.000 1.284 134 L HN 0.549 nan 8.230 nan 0.000 0.418 135 I N -0.442 119.968 120.570 -0.265 0.000 2.603 135 I HA 0.608 4.779 4.170 0.000 0.000 0.300 135 I C -0.531 175.485 176.117 -0.169 0.000 1.017 135 I CA -0.676 60.449 61.300 -0.293 0.000 1.098 135 I CB 1.912 39.644 38.000 -0.446 0.000 1.279 135 I HN 0.593 nan 8.210 nan 0.000 0.437 136 N N 1.858 120.483 118.700 -0.124 0.000 2.538 136 N HA 0.306 5.046 4.740 0.000 0.000 0.292 136 N C 0.679 176.138 175.510 -0.085 0.000 1.262 136 N CA -0.042 52.971 53.050 -0.062 0.000 0.976 136 N CB 0.464 38.928 38.487 -0.039 0.000 1.161 136 N HN 0.786 nan 8.380 nan 0.000 0.598 137 T N -3.845 110.662 114.554 -0.079 0.000 3.088 137 T HA 0.123 4.473 4.350 0.000 0.000 0.259 137 T C 0.588 175.245 174.700 -0.072 0.000 1.122 137 T CA 0.604 62.626 62.100 -0.130 0.000 1.095 137 T CB -0.338 68.456 68.868 -0.124 0.000 0.930 137 T HN 0.632 nan 8.240 nan 0.000 0.508 138 E N 0.710 120.886 120.200 -0.039 0.000 2.463 138 E HA 0.390 4.740 4.350 0.000 0.000 0.193 138 E C 1.260 177.857 176.600 -0.005 0.000 1.041 138 E CA 0.047 56.435 56.400 -0.021 0.000 0.879 138 E CB 0.267 29.959 29.700 -0.014 0.000 0.997 138 E HN 0.629 nan 8.360 nan 0.000 0.478 139 G N 0.975 109.784 108.800 0.014 0.000 2.163 139 G HA2 -0.221 3.739 3.960 0.000 0.000 0.213 139 G HA3 -0.221 3.739 3.960 0.000 0.000 0.213 139 G C 0.245 175.241 174.900 0.160 0.000 0.991 139 G CA -0.116 45.029 45.100 0.074 0.000 0.653 139 G HN 0.406 nan 8.290 nan 0.000 0.518 140 A N -0.340 122.523 122.820 0.073 0.000 2.279 140 A HA 0.888 5.208 4.320 0.000 0.000 0.303 140 A C -0.075 177.478 177.584 -0.052 0.000 1.108 140 A CA -0.138 51.924 52.037 0.041 0.000 0.830 140 A CB 1.157 20.150 19.000 -0.013 0.000 1.106 140 A HN 1.332 nan 8.150 nan 0.000 0.493 141 I N 0.110 120.612 120.570 -0.113 0.000 2.647 141 I HA 0.528 4.699 4.170 0.000 0.000 0.295 141 I C -0.988 175.031 176.117 -0.163 0.000 1.078 141 I CA -0.629 60.496 61.300 -0.292 0.000 1.048 141 I CB 1.898 39.538 38.000 -0.600 0.000 1.239 141 I HN 0.703 nan 8.210 nan 0.000 0.421 142 K N 7.221 127.521 120.400 -0.167 0.000 2.426 142 K HA 0.531 4.851 4.320 0.000 0.000 0.251 142 K C -1.346 175.200 176.600 -0.091 0.000 0.941 142 K CA -0.876 55.357 56.287 -0.091 0.000 0.808 142 K CB 2.434 34.904 32.500 -0.049 0.000 1.265 142 K HN 0.500 nan 8.250 nan 0.000 0.432 143 L N 2.082 123.285 121.223 -0.033 0.000 2.453 143 L HA 0.315 4.655 4.340 0.000 0.000 0.272 143 L C 0.298 177.255 176.870 0.144 0.000 1.182 143 L CA 0.057 54.883 54.840 -0.023 0.000 0.858 143 L CB 0.383 42.471 42.059 0.049 0.000 1.120 143 L HN 0.797 nan 8.230 nan 0.000 0.474 144 A N 2.111 124.972 122.820 0.068 0.000 2.524 144 A HA 0.534 4.855 4.320 0.000 0.000 0.286 144 A C -0.631 177.033 177.584 0.134 0.000 1.203 144 A CA -0.450 51.666 52.037 0.132 0.000 0.736 144 A CB 1.252 20.193 19.000 -0.098 0.000 1.322 144 A HN 0.732 nan 8.150 nan 0.000 0.424 145 D N -1.378 119.070 120.400 0.080 0.000 3.763 145 D HA -0.150 4.490 4.640 0.000 0.000 0.232 145 D C -0.774 175.516 176.300 -0.017 0.000 1.108 145 D CA 0.704 54.721 54.000 0.028 0.000 1.117 145 D CB -0.951 39.808 40.800 -0.069 0.000 0.846 145 D HN 0.431 nan 8.370 nan 0.000 0.405 146 F N 0.423 120.358 119.950 -0.025 0.000 2.660 146 F HA 0.331 4.858 4.527 0.000 0.000 0.297 146 F C 2.226 178.010 175.800 -0.026 0.000 1.132 146 F CA 0.232 58.165 58.000 -0.111 0.000 1.372 146 F CB 0.574 39.580 39.000 0.011 0.000 1.003 146 F HN 0.360 nan 8.300 nan 0.000 0.524 147 G N -0.402 108.508 108.800 0.184 0.000 2.484 147 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 147 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 147 G C 1.352 176.269 174.900 0.029 0.000 1.130 147 G CA 0.515 45.747 45.100 0.220 0.000 0.784 147 G HN 0.197 nan 8.290 nan 0.000 0.543 148 L N 0.736 121.928 121.223 -0.050 0.000 2.628 148 L HA 0.511 4.851 4.340 0.000 0.000 0.229 148 L C 1.597 178.418 176.870 -0.083 0.000 1.137 148 L CA -0.911 53.888 54.840 -0.068 0.000 0.909 148 L CB -0.394 41.618 42.059 -0.078 0.000 1.137 148 L HN 0.197 nan 8.230 nan 0.000 0.470 149 A N 0.656 123.423 122.820 -0.089 0.000 2.280 149 A HA 0.684 5.004 4.320 0.000 0.000 0.268 149 A C 0.403 178.003 177.584 0.026 0.000 1.111 149 A CA -0.231 51.788 52.037 -0.031 0.000 0.814 149 A CB 0.476 19.522 19.000 0.077 0.000 1.093 149 A HN 0.410 nan 8.150 nan 0.000 0.498 150 R N -1.266 119.265 120.500 0.051 0.000 2.710 150 R HA 0.665 5.005 4.340 0.000 0.000 0.270 150 R C -0.868 175.446 176.300 0.023 0.000 1.021 150 R CA -0.004 56.094 56.100 -0.002 0.000 0.889 150 R CB 1.072 31.312 30.300 -0.099 0.000 1.243 150 R HN 1.154 nan 8.270 nan 0.000 0.464 151 A N 2.253 125.055 122.820 -0.030 0.000 2.366 151 A HA 0.555 4.875 4.320 0.000 0.000 0.272 151 A C -0.499 177.033 177.584 -0.086 0.000 1.135 151 A CA -0.549 51.455 52.037 -0.054 0.000 0.804 151 A CB -0.307 18.650 19.000 -0.072 0.000 1.064 151 A HN 0.568 nan 8.150 nan 0.000 0.499 152 F N 1.218 121.108 119.950 -0.101 0.000 2.509 152 F HA 0.886 5.413 4.527 0.000 0.000 0.334 152 F C 0.496 176.324 175.800 0.047 0.000 1.060 152 F CA -0.941 57.004 58.000 -0.091 0.000 0.997 152 F CB 0.827 39.830 39.000 0.005 0.000 1.271 152 F HN 0.652 nan 8.300 nan 0.000 0.488 153 G N -0.180 108.829 108.800 0.350 0.000 2.600 153 G HA2 0.598 4.559 3.960 0.000 0.000 0.303 153 G HA3 0.598 4.559 3.960 0.000 0.000 0.303 153 G C -1.881 173.140 174.900 0.201 0.000 1.253 153 G CA -1.098 44.077 45.100 0.126 0.000 0.974 153 G HN 0.658 nan 8.290 nan 0.000 0.483 154 V N 2.298 122.264 119.914 0.086 0.000 2.472 154 V HA 0.397 4.517 4.120 0.000 0.000 0.290 154 V C -1.167 174.952 176.094 0.041 0.000 1.037 154 V CA -1.057 61.296 62.300 0.089 0.000 0.908 154 V CB 1.016 32.869 31.823 0.050 0.000 0.985 154 V HN 0.848 nan 8.190 nan 0.000 0.454 155 P HA 0.068 nan 4.420 nan 0.000 0.269 155 P C -0.114 177.190 177.300 0.007 0.000 1.205 155 P CA 0.019 63.114 63.100 -0.007 0.000 0.780 155 P CB 0.313 31.958 31.700 -0.091 0.000 0.858 156 V N -0.071 119.838 119.914 -0.009 0.000 3.566 156 V HA 0.328 4.448 4.120 0.000 0.000 0.301 156 V C 0.762 176.732 176.094 -0.206 0.000 1.105 156 V CA -0.250 62.046 62.300 -0.007 0.000 1.142 156 V CB -0.220 31.566 31.823 -0.063 0.000 1.107 156 V HN 0.943 nan 8.190 nan 0.000 0.481 157 R N 0.012 120.299 120.500 -0.356 0.000 3.018 157 R HA 0.614 4.954 4.340 0.000 0.000 0.243 157 R C -0.412 175.587 176.300 -0.501 0.000 1.315 157 R CA -0.752 55.209 56.100 -0.232 0.000 1.039 157 R CB 0.588 30.834 30.300 -0.089 0.000 1.315 157 R HN 0.584 nan 8.270 nan 0.000 0.492 158 T N 1.211 115.619 114.554 -0.244 0.000 2.916 158 T HA 0.183 4.533 4.350 0.000 0.000 0.303 158 T C -0.914 173.542 174.700 -0.405 0.000 1.025 158 T CA 0.538 62.425 62.100 -0.355 0.000 1.142 158 T CB -0.057 68.689 68.868 -0.204 0.000 0.947 158 T HN 0.237 nan 8.240 nan 0.000 0.544 162 E N 2.538 122.706 120.200 -0.053 0.000 2.053 162 E HA 0.327 4.677 4.350 0.000 0.000 0.297 162 E C -0.727 175.817 176.600 -0.093 0.000 1.173 162 E CA 0.108 56.442 56.400 -0.109 0.000 1.219 162 E CB 0.802 30.500 29.700 -0.004 0.000 1.103 162 E HN 0.097 nan 8.360 nan 0.000 0.476 163 V N 0.949 120.761 119.914 -0.170 0.000 3.040 163 V HA 0.412 4.532 4.120 0.000 0.000 0.312 163 V C -0.797 175.218 176.094 -0.132 0.000 1.115 163 V CA -1.096 61.136 62.300 -0.115 0.000 0.998 163 V CB 2.299 34.060 31.823 -0.103 0.000 1.042 163 V HN 0.268 nan 8.190 nan 0.000 0.433 164 V N 2.047 121.922 119.914 -0.066 0.000 3.511 164 V HA -0.165 3.955 4.120 0.000 0.000 0.502 164 V C 0.172 176.278 176.094 0.019 0.000 0.682 164 V CA 0.498 62.794 62.300 -0.006 0.000 2.051 164 V CB -1.305 30.523 31.823 0.007 0.000 2.482 164 V HN 1.076 nan 8.190 nan 0.000 0.508 165 T N 6.143 120.738 114.554 0.069 0.000 2.908 165 T HA 0.174 4.524 4.350 0.000 0.000 0.301 165 T C 1.105 175.877 174.700 0.121 0.000 1.019 165 T CA 0.522 62.664 62.100 0.071 0.000 1.152 165 T CB 0.762 69.691 68.868 0.103 0.000 0.966 165 T HN 0.905 nan 8.240 nan 0.000 0.540 166 L N 4.055 125.294 121.223 0.028 0.000 2.089 166 L HA -0.107 4.234 4.340 0.000 0.000 0.213 166 L C 1.707 178.690 176.870 0.188 0.000 1.079 166 L CA 1.910 56.791 54.840 0.068 0.000 0.758 166 L CB -0.578 41.503 42.059 0.037 0.000 0.891 166 L HN 0.742 nan 8.230 nan 0.000 0.433 167 W N -1.304 119.938 121.300 -0.096 0.000 2.519 167 W HA -0.079 4.581 4.660 0.000 0.000 0.266 167 W C 1.784 178.037 176.519 -0.443 0.000 1.253 167 W CA 0.505 57.657 57.345 -0.322 0.000 1.274 167 W CB -0.979 28.098 29.460 -0.638 0.000 1.114 167 W HN 0.267 nan 8.180 nan 0.000 0.596 168 Y N -0.632 119.894 120.300 0.376 0.000 2.507 168 Y HA 0.244 4.794 4.550 0.000 0.000 0.254 168 Y C 1.238 177.358 175.900 0.367 0.000 1.171 168 Y CA -0.592 57.725 58.100 0.362 0.000 1.238 168 Y CB -0.373 38.219 38.460 0.219 0.000 1.148 168 Y HN -0.325 nan 8.280 nan 0.000 0.525 169 R N 1.859 122.528 120.500 0.282 0.000 2.298 169 R HA 0.534 4.874 4.340 0.000 0.000 0.310 169 R C 0.066 176.247 176.300 -0.199 0.000 1.068 169 R CA -0.219 55.918 56.100 0.061 0.000 0.957 169 R CB 0.395 30.688 30.300 -0.012 0.000 1.003 169 R HN 0.201 nan 8.270 nan 0.000 0.454 170 A N 6.485 129.046 122.820 -0.431 0.000 2.445 170 A HA 0.228 4.548 4.320 0.000 0.000 0.242 170 A C -1.506 175.696 177.584 -0.638 0.000 1.075 170 A CA -1.335 50.095 52.037 -1.012 0.000 0.777 170 A CB 0.226 18.895 19.000 -0.552 0.000 1.013 170 A HN 0.759 nan 8.150 nan 0.000 0.493 171 P HA -0.237 nan 4.420 nan 0.000 0.218 171 P C 0.990 178.376 177.300 0.144 0.000 1.148 171 P CA 1.681 64.678 63.100 -0.172 0.000 0.822 171 P CB 0.051 31.768 31.700 0.028 0.000 0.784 172 E N 0.485 120.781 120.200 0.161 0.000 2.204 172 E HA -0.130 4.220 4.350 0.000 0.000 0.194 172 E C 2.125 178.837 176.600 0.187 0.000 0.989 172 E CA 0.914 57.509 56.400 0.325 0.000 0.824 172 E CB -1.109 28.791 29.700 0.333 0.000 0.756 172 E HN 0.328 nan 8.360 nan 0.000 0.477 173 I N 0.932 121.523 120.570 0.035 0.000 2.235 173 I HA -0.199 3.971 4.170 0.000 0.000 0.241 173 I C 2.727 178.907 176.117 0.105 0.000 1.085 173 I CA 0.627 61.933 61.300 0.010 0.000 1.378 173 I CB -0.301 37.567 38.000 -0.219 0.000 1.076 173 I HN -0.005 nan 8.210 nan 0.000 0.415 174 L N 0.475 121.718 121.223 0.034 0.000 2.043 174 L HA -0.241 4.099 4.340 0.000 0.000 0.212 174 L C 2.377 179.319 176.870 0.121 0.000 1.075 174 L CA 1.523 56.395 54.840 0.053 0.000 0.752 174 L CB -0.461 41.576 42.059 -0.038 0.000 0.891 174 L HN 0.296 nan 8.230 nan 0.000 0.432 175 L N -0.556 120.754 121.223 0.144 0.000 2.554 175 L HA 0.091 4.431 4.340 0.000 0.000 0.226 175 L C 1.194 178.134 176.870 0.116 0.000 1.137 175 L CA 0.430 55.364 54.840 0.156 0.000 0.863 175 L CB -0.486 41.690 42.059 0.194 0.000 0.985 175 L HN 0.512 nan 8.230 nan 0.000 0.451 176 G N 0.470 109.354 108.800 0.140 0.000 2.256 176 G HA2 -0.306 3.654 3.960 0.000 0.000 0.272 176 G HA3 -0.306 3.654 3.960 0.000 0.000 0.272 176 G C 0.301 175.242 174.900 0.068 0.000 1.076 176 G CA 0.171 45.316 45.100 0.076 0.000 0.882 176 G HN 0.382 nan 8.290 nan 0.000 0.497 177 C N -0.348 119.025 119.300 0.122 0.000 2.745 177 C HA 0.467 4.927 4.460 0.000 0.000 0.387 177 C C 2.311 177.296 174.990 -0.008 0.000 1.312 177 C CA 0.393 59.455 59.018 0.075 0.000 2.204 177 C CB 1.010 28.840 27.740 0.150 0.000 2.686 177 C HN 0.607 nan 8.230 nan 0.000 0.705 178 K N 1.524 121.831 120.400 -0.154 0.000 2.002 178 K HA -0.058 4.262 4.320 0.000 0.000 0.209 178 K C 0.064 176.347 176.600 -0.528 0.000 1.048 178 K CA 1.929 57.942 56.287 -0.456 0.000 0.930 178 K CB -0.365 31.730 32.500 -0.676 0.000 0.714 178 K HN 0.774 nan 8.250 nan 0.000 0.438 179 Y N -0.772 119.527 120.300 -0.001 0.000 2.496 179 Y HA 0.346 4.896 4.550 0.000 0.000 0.331 179 Y C -0.252 175.679 175.900 0.052 0.000 1.140 179 Y CA -1.324 56.729 58.100 -0.078 0.000 1.166 179 Y CB 1.313 39.728 38.460 -0.076 0.000 1.249 179 Y HN 0.091 nan 8.280 nan 0.000 0.479 180 Y N -1.684 118.723 120.300 0.178 0.000 2.558 180 Y HA 0.748 5.298 4.550 0.000 0.000 0.333 180 Y C -0.752 175.204 175.900 0.093 0.000 1.125 180 Y CA -1.095 57.081 58.100 0.127 0.000 1.039 180 Y CB 1.454 39.985 38.460 0.117 0.000 1.331 180 Y HN 0.580 nan 8.280 nan 0.000 0.456 181 S N -0.190 115.645 115.700 0.226 0.000 3.939 181 S HA 0.295 4.765 4.470 0.000 0.000 0.302 181 S C 1.005 175.543 174.600 -0.104 0.000 1.108 181 S CA 0.103 58.274 58.200 -0.048 0.000 1.225 181 S CB 0.380 63.455 63.200 -0.207 0.000 1.467 181 S HN 1.172 nan 8.310 nan 0.000 0.735 182 T N 1.028 115.344 114.554 -0.396 0.000 2.803 182 T HA -0.015 4.335 4.350 0.000 0.000 0.269 182 T C 1.836 176.470 174.700 -0.109 0.000 1.052 182 T CA 1.732 63.509 62.100 -0.538 0.000 1.136 182 T CB -1.059 67.293 68.868 -0.861 0.000 0.864 182 T HN 0.765 nan 8.240 nan 0.000 0.467 183 A N 2.031 124.848 122.820 -0.005 0.000 1.986 183 A HA -0.048 4.272 4.320 0.000 0.000 0.220 183 A C 2.746 180.428 177.584 0.162 0.000 1.171 183 A CA 2.190 54.287 52.037 0.100 0.000 0.640 183 A CB -1.299 17.758 19.000 0.095 0.000 0.811 183 A HN 0.940 nan 8.150 nan 0.000 0.451 184 V N -2.254 117.741 119.914 0.136 0.000 2.490 184 V HA -0.200 3.920 4.120 0.000 0.000 0.250 184 V C 1.701 177.920 176.094 0.207 0.000 1.061 184 V CA 2.376 64.755 62.300 0.131 0.000 1.064 184 V CB -0.761 31.065 31.823 0.005 0.000 0.670 184 V HN 0.402 nan 8.190 nan 0.000 0.461 185 D N 0.559 121.092 120.400 0.222 0.000 2.137 185 D HA -0.002 4.638 4.640 0.000 0.000 0.202 185 D C 2.287 178.711 176.300 0.205 0.000 0.970 185 D CA 1.311 55.447 54.000 0.226 0.000 0.837 185 D CB -0.104 40.880 40.800 0.306 0.000 0.981 185 D HN 0.381 nan 8.370 nan 0.000 0.475 186 I N 0.852 121.557 120.570 0.226 0.000 2.248 186 I HA -0.259 3.911 4.170 0.000 0.000 0.248 186 I C 2.366 178.599 176.117 0.193 0.000 1.107 186 I CA 0.917 62.323 61.300 0.177 0.000 1.373 186 I CB -0.913 37.193 38.000 0.175 0.000 1.055 186 I HN 0.306 nan 8.210 nan 0.000 0.418 187 W N 2.059 123.409 121.300 0.084 0.000 2.355 187 W HA -0.215 4.445 4.660 0.000 0.000 0.309 187 W C 2.565 179.166 176.519 0.136 0.000 1.206 187 W CA 1.860 59.262 57.345 0.094 0.000 1.284 187 W CB -0.380 29.129 29.460 0.082 0.000 1.145 187 W HN 0.100 nan 8.180 nan 0.000 0.502 188 S N 1.393 117.332 115.700 0.397 0.000 2.382 188 S HA -0.177 4.293 4.470 0.000 0.000 0.228 188 S C 2.001 176.701 174.600 0.165 0.000 1.027 188 S CA 1.500 59.902 58.200 0.336 0.000 0.991 188 S CB -0.712 62.636 63.200 0.248 0.000 0.823 188 S HN 0.247 nan 8.310 nan 0.000 0.469 189 L N 1.054 122.332 121.223 0.092 0.000 2.046 189 L HA -0.101 4.240 4.340 0.000 0.000 0.208 189 L C 2.817 179.722 176.870 0.059 0.000 1.077 189 L CA 1.317 56.183 54.840 0.045 0.000 0.747 189 L CB -1.310 40.757 42.059 0.014 0.000 0.896 189 L HN 0.439 nan 8.230 nan 0.000 0.432 190 G N -0.722 108.081 108.800 0.005 0.000 2.469 190 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 190 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 190 G C 1.598 176.431 174.900 -0.111 0.000 1.150 190 G CA 1.048 46.119 45.100 -0.048 0.000 0.763 190 G HN 0.424 nan 8.290 nan 0.000 0.561 191 C N -0.013 119.203 119.300 -0.140 0.000 2.435 191 C HA 0.120 4.580 4.460 0.000 0.000 0.279 191 C C 2.796 177.822 174.990 0.061 0.000 1.321 191 C CA 0.333 59.292 59.018 -0.100 0.000 1.752 191 C CB -0.873 26.936 27.740 0.116 0.000 1.959 191 C HN 0.474 nan 8.230 nan 0.000 0.500 192 I N -0.368 120.292 120.570 0.150 0.000 2.333 192 I HA -0.112 4.058 4.170 0.000 0.000 0.246 192 I C 2.367 178.586 176.117 0.170 0.000 1.106 192 I CA 1.005 62.397 61.300 0.154 0.000 1.411 192 I CB -0.467 37.577 38.000 0.072 0.000 1.082 192 I HN 0.212 nan 8.210 nan 0.000 0.420 193 F N 2.318 122.250 119.950 -0.029 0.000 2.043 193 F HA -0.310 4.217 4.527 0.000 0.000 0.297 193 F C 2.479 178.227 175.800 -0.087 0.000 1.121 193 F CA 1.575 59.553 58.000 -0.038 0.000 1.199 193 F CB -1.015 37.937 39.000 -0.080 0.000 0.968 193 F HN 0.061 nan 8.300 nan 0.000 0.478 194 A N -0.092 122.608 122.820 -0.200 0.000 1.908 194 A HA -0.282 4.039 4.320 0.000 0.000 0.218 194 A C 2.283 179.722 177.584 -0.241 0.000 1.181 194 A CA 1.915 53.708 52.037 -0.407 0.000 0.627 194 A CB -1.163 17.553 19.000 -0.475 0.000 0.818 194 A HN 0.614 nan 8.150 nan 0.000 0.445 195 E N -0.730 119.393 120.200 -0.128 0.000 2.153 195 E HA -0.182 4.168 4.350 0.000 0.000 0.194 195 E C 2.016 178.610 176.600 -0.011 0.000 0.988 195 E CA 1.253 57.613 56.400 -0.068 0.000 0.811 195 E CB -0.201 29.518 29.700 0.033 0.000 0.746 195 E HN 0.681 nan 8.360 nan 0.000 0.466 196 M N -0.041 119.591 119.600 0.054 0.000 2.099 196 M HA -0.152 4.328 4.480 0.000 0.000 0.262 196 M C 2.350 178.667 176.300 0.029 0.000 1.067 196 M CA 1.069 56.427 55.300 0.096 0.000 1.124 196 M CB -0.103 32.618 32.600 0.203 0.000 1.353 196 M HN 0.076 nan 8.290 nan 0.000 0.410 197 V N 0.352 120.250 119.914 -0.028 0.000 2.287 197 V HA -0.245 3.875 4.120 0.000 0.000 0.248 197 V C 2.371 178.400 176.094 -0.109 0.000 1.053 197 V CA 2.397 64.644 62.300 -0.089 0.000 1.027 197 V CB -1.110 30.577 31.823 -0.226 0.000 0.646 197 V HN 0.660 nan 8.190 nan 0.000 0.447 198 T N -3.418 111.051 114.554 -0.142 0.000 3.069 198 T HA 0.183 4.533 4.350 0.000 0.000 0.252 198 T C 0.935 175.569 174.700 -0.109 0.000 1.053 198 T CA 0.028 62.042 62.100 -0.142 0.000 0.964 198 T CB -0.033 68.717 68.868 -0.196 0.000 1.005 198 T HN 0.503 nan 8.240 nan 0.000 0.532 199 R N 0.444 120.896 120.500 -0.080 0.000 3.951 199 R HA -0.179 4.161 4.340 0.000 0.000 0.352 199 R C -0.184 176.079 176.300 -0.063 0.000 1.178 199 R CA 1.268 57.334 56.100 -0.057 0.000 0.949 199 R CB -2.114 28.151 30.300 -0.058 0.000 1.452 199 R HN 0.795 nan 8.270 nan 0.000 0.540 200 R N -1.461 118.982 120.500 -0.095 0.000 2.680 200 R HA 0.749 5.090 4.340 0.000 0.000 0.269 200 R C -0.939 175.258 176.300 -0.171 0.000 1.026 200 R CA -0.513 55.518 56.100 -0.115 0.000 0.889 200 R CB 1.271 31.488 30.300 -0.138 0.000 1.241 200 R HN 0.057 nan 8.270 nan 0.000 0.463 201 A N 2.054 124.748 122.820 -0.211 0.000 2.511 201 A HA 0.128 4.448 4.320 0.000 0.000 0.242 201 A C 0.893 178.209 177.584 -0.446 0.000 1.069 201 A CA -0.493 51.362 52.037 -0.304 0.000 0.763 201 A CB 0.212 18.877 19.000 -0.558 0.000 1.001 201 A HN 0.777 nan 8.150 nan 0.000 0.498 202 L N 2.128 123.047 121.223 -0.507 0.000 1.994 202 L HA 0.051 4.392 4.340 0.000 0.000 0.208 202 L C 0.126 176.495 176.870 -0.836 0.000 1.071 202 L CA 1.986 56.351 54.840 -0.792 0.000 0.745 202 L CB -0.318 41.076 42.059 -1.109 0.000 0.892 202 L HN 0.612 nan 8.230 nan 0.000 0.431 203 F N 0.697 120.423 119.950 -0.374 0.000 2.686 203 F HA 0.392 4.919 4.527 0.000 0.000 0.365 203 F C -2.118 173.313 175.800 -0.615 0.000 1.196 203 F CA -2.855 54.930 58.000 -0.358 0.000 1.198 203 F CB 0.301 39.207 39.000 -0.156 0.000 1.454 203 F HN 0.010 nan 8.300 nan 0.000 0.539 204 P HA 0.140 nan 4.420 nan 0.000 0.220 204 P C 0.649 177.642 177.300 -0.511 0.000 1.806 204 P CA 0.186 62.457 63.100 -1.383 0.000 0.976 204 P CB 0.264 31.185 31.700 -1.298 0.000 1.952 205 G N 1.978 110.665 108.800 -0.188 0.000 2.491 205 G HA2 0.052 4.012 3.960 0.000 0.000 0.238 205 G HA3 0.052 4.012 3.960 0.000 0.000 0.238 205 G C 0.338 175.361 174.900 0.205 0.000 1.277 205 G CA -0.339 44.790 45.100 0.048 0.000 0.851 205 G HN 0.322 nan 8.290 nan 0.000 0.573 206 D N -1.718 118.745 120.400 0.105 0.000 2.431 206 D HA 0.253 4.894 4.640 0.000 0.000 0.213 206 D C 0.703 177.035 176.300 0.054 0.000 1.130 206 D CA 0.258 54.327 54.000 0.115 0.000 0.834 206 D CB 0.546 41.398 40.800 0.087 0.000 0.985 206 D HN 0.529 nan 8.370 nan 0.000 0.504 207 S N -1.622 114.091 115.700 0.022 0.000 2.595 207 S HA 0.218 4.689 4.470 0.000 0.000 0.270 207 S C 0.318 174.885 174.600 -0.055 0.000 1.145 207 S CA -0.914 57.275 58.200 -0.018 0.000 0.825 207 S CB 1.206 64.382 63.200 -0.040 0.000 1.107 207 S HN -0.124 nan 8.310 nan 0.000 0.461 208 E N -0.045 120.115 120.200 -0.066 0.000 2.070 208 E HA -0.183 4.167 4.350 0.000 0.000 0.197 208 E C 1.632 178.108 176.600 -0.208 0.000 1.004 208 E CA 1.829 58.169 56.400 -0.100 0.000 0.805 208 E CB -0.271 29.392 29.700 -0.061 0.000 0.744 208 E HN 0.577 nan 8.360 nan 0.000 0.451 209 I N 1.242 121.655 120.570 -0.262 0.000 2.233 209 I HA -0.207 3.963 4.170 0.000 0.000 0.243 209 I C 1.912 177.666 176.117 -0.606 0.000 1.093 209 I CA 1.601 62.603 61.300 -0.497 0.000 1.380 209 I CB -0.131 37.610 38.000 -0.432 0.000 1.067 209 I HN -0.038 nan 8.210 nan 0.000 0.413 210 D N -0.487 119.714 120.400 -0.332 0.000 2.149 210 D HA -0.282 4.358 4.640 0.000 0.000 0.198 210 D C 2.127 178.319 176.300 -0.181 0.000 0.990 210 D CA 1.302 55.180 54.000 -0.204 0.000 0.839 210 D CB -0.073 40.678 40.800 -0.082 0.000 0.948 210 D HN 0.397 nan 8.370 nan 0.000 0.460 211 Q N 0.058 119.756 119.800 -0.169 0.000 2.002 211 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 211 Q C 2.225 178.066 176.000 -0.264 0.000 0.988 211 Q CA 1.481 57.200 55.803 -0.141 0.000 0.843 211 Q CB -0.563 28.131 28.738 -0.074 0.000 0.908 211 Q HN 0.414 nan 8.270 nan 0.000 0.420 212 L N -0.469 120.515 121.223 -0.397 0.000 2.127 212 L HA -0.168 4.172 4.340 0.000 0.000 0.211 212 L C 1.985 178.466 176.870 -0.649 0.000 1.089 212 L CA 0.684 55.148 54.840 -0.628 0.000 0.757 212 L CB -0.364 41.135 42.059 -0.934 0.000 0.899 212 L HN 0.268 nan 8.230 nan 0.000 0.434 213 F N -0.058 119.572 119.950 -0.533 0.000 2.293 213 F HA -0.062 4.465 4.527 0.000 0.000 0.297 213 F C 2.620 178.152 175.800 -0.447 0.000 1.089 213 F CA 0.799 58.557 58.000 -0.402 0.000 1.377 213 F CB -0.811 38.123 39.000 -0.110 0.000 1.051 213 F HN -0.016 nan 8.300 nan 0.000 0.511 214 R N 0.160 120.564 120.500 -0.161 0.000 2.096 214 R HA -0.122 4.218 4.340 0.000 0.000 0.235 214 R C 2.258 178.436 176.300 -0.204 0.000 1.127 214 R CA 1.371 57.374 56.100 -0.162 0.000 0.968 214 R CB -0.523 29.743 30.300 -0.056 0.000 0.861 214 R HN 0.256 nan 8.270 nan 0.000 0.440 215 I N 0.164 120.495 120.570 -0.398 0.000 2.142 215 I HA -0.294 3.876 4.170 0.000 0.000 0.240 215 I C 1.905 178.069 176.117 0.077 0.000 1.078 215 I CA 1.262 62.225 61.300 -0.561 0.000 1.343 215 I CB -0.319 37.426 38.000 -0.425 0.000 1.046 215 I HN 0.038 nan 8.210 nan 0.000 0.405 216 F N 1.344 121.272 119.950 -0.036 0.000 2.126 216 F HA -0.189 4.338 4.527 0.000 0.000 0.299 216 F C 2.701 178.432 175.800 -0.115 0.000 1.096 216 F CA 1.284 59.346 58.000 0.103 0.000 1.255 216 F CB -1.245 37.941 39.000 0.309 0.000 0.997 216 F HN 0.036 nan 8.300 nan 0.000 0.479 217 R N -0.683 119.517 120.500 -0.501 0.000 2.105 217 R HA -0.123 4.217 4.340 0.000 0.000 0.239 217 R C 1.993 178.187 176.300 -0.176 0.000 1.135 217 R CA 1.912 57.562 56.100 -0.749 0.000 0.967 217 R CB -0.780 29.011 30.300 -0.849 0.000 0.861 217 R HN 0.260 nan 8.270 nan 0.000 0.442 218 T N 0.584 115.134 114.554 -0.006 0.000 2.939 218 T HA 0.094 4.445 4.350 0.000 0.000 0.254 218 T C 1.675 176.497 174.700 0.203 0.000 1.041 218 T CA 0.673 62.839 62.100 0.110 0.000 1.142 218 T CB 0.180 69.203 68.868 0.259 0.000 0.874 218 T HN 0.104 nan 8.240 nan 0.000 0.452 219 L N 0.309 121.694 121.223 0.269 0.000 2.616 219 L HA 0.422 4.762 4.340 0.000 0.000 0.229 219 L C 0.977 178.071 176.870 0.374 0.000 1.110 219 L CA -0.266 54.767 54.840 0.323 0.000 0.884 219 L CB 0.126 42.329 42.059 0.240 0.000 1.115 219 L HN 0.419 nan 8.230 nan 0.000 0.481 220 G N 0.123 109.130 108.800 0.345 0.000 2.911 220 G HA2 -0.174 3.787 3.960 0.000 0.000 0.686 220 G HA3 -0.174 3.787 3.960 0.000 0.000 0.686 220 G C -0.309 174.718 174.900 0.212 0.000 1.136 220 G CA -0.944 44.335 45.100 0.299 0.000 0.764 220 G HN -0.117 nan 8.290 nan 0.000 0.626 221 T N 5.287 119.902 114.554 0.101 0.000 2.829 221 T HA 0.432 4.782 4.350 0.000 0.000 0.293 221 T C -1.126 173.357 174.700 -0.361 0.000 0.970 221 T CA 0.298 62.230 62.100 -0.280 0.000 1.168 221 T CB 0.923 69.753 68.868 -0.063 0.000 0.911 221 T HN 0.637 nan 8.240 nan 0.000 0.535 222 P HA 0.257 nan 4.420 nan 0.000 0.270 222 P C -0.832 176.314 177.300 -0.256 0.000 1.223 222 P CA -0.295 62.476 63.100 -0.549 0.000 0.785 222 P CB 0.698 31.914 31.700 -0.806 0.000 0.923 223 D N -1.290 119.024 120.400 -0.144 0.000 2.652 223 D HA 0.146 4.786 4.640 0.000 0.000 0.285 223 D C 0.756 177.001 176.300 -0.092 0.000 1.173 223 D CA -0.633 53.291 54.000 -0.126 0.000 0.981 223 D CB 0.106 40.866 40.800 -0.066 0.000 1.440 223 D HN 0.104 nan 8.370 nan 0.000 0.485 224 E N -0.380 119.756 120.200 -0.106 0.000 2.267 224 E HA -0.083 4.268 4.350 0.000 0.000 0.197 224 E C 1.921 178.518 176.600 -0.005 0.000 0.998 224 E CA 0.738 57.095 56.400 -0.071 0.000 0.830 224 E CB -0.120 29.531 29.700 -0.081 0.000 0.751 224 E HN 0.379 nan 8.360 nan 0.000 0.491 225 V N 0.563 120.479 119.914 0.004 0.000 2.323 225 V HA -0.149 3.971 4.120 0.000 0.000 0.244 225 V C 2.387 178.511 176.094 0.050 0.000 1.041 225 V CA 1.370 63.683 62.300 0.021 0.000 1.025 225 V CB -0.378 31.454 31.823 0.015 0.000 0.656 225 V HN 0.126 nan 8.190 nan 0.000 0.451 226 V N -1.617 118.340 119.914 0.073 0.000 2.488 226 V HA -0.044 4.076 4.120 0.000 0.000 0.246 226 V C 0.514 176.731 176.094 0.204 0.000 1.046 226 V CA 1.157 63.529 62.300 0.119 0.000 1.053 226 V CB 0.356 32.274 31.823 0.158 0.000 0.679 226 V HN 0.712 nan 8.190 nan 0.000 0.458 227 W N 3.669 124.946 121.300 -0.038 0.000 2.481 227 W HA 0.497 5.157 4.660 0.000 0.000 0.285 227 W C -2.902 173.580 176.519 -0.063 0.000 1.017 227 W CA -3.458 53.871 57.345 -0.028 0.000 1.499 227 W CB 0.635 30.071 29.460 -0.040 0.000 1.381 227 W HN 0.113 nan 8.180 nan 0.000 0.390 228 P HA 0.123 nan 4.420 nan 0.000 0.261 228 P C 0.961 178.230 177.300 -0.051 0.000 1.183 228 P CA 2.158 65.289 63.100 0.051 0.000 0.761 228 P CB 0.735 32.479 31.700 0.074 0.000 0.785 229 G N 2.166 110.875 108.800 -0.153 0.000 2.225 229 G HA2 -0.352 3.608 3.960 0.000 0.000 0.254 229 G HA3 -0.352 3.608 3.960 0.000 0.000 0.254 229 G C 0.886 175.521 174.900 -0.441 0.000 0.988 229 G CA 0.248 45.210 45.100 -0.231 0.000 0.625 229 G HN 0.366 nan 8.290 nan 0.000 0.527 230 V N 1.072 120.575 119.914 -0.684 0.000 2.278 230 V HA -0.237 3.883 4.120 0.000 0.000 0.251 230 V C 3.207 178.753 176.094 -0.913 0.000 1.062 230 V CA 3.542 65.252 62.300 -0.984 0.000 1.038 230 V CB -1.974 29.248 31.823 -1.001 0.000 0.646 230 V HN 1.132 nan 8.190 nan 0.000 0.447 231 T N -2.270 111.798 114.554 -0.810 0.000 2.849 231 T HA -0.204 4.147 4.350 0.000 0.000 0.270 231 T C 1.812 176.355 174.700 -0.261 0.000 1.066 231 T CA 1.987 63.671 62.100 -0.693 0.000 1.130 231 T CB -0.514 68.155 68.868 -0.332 0.000 0.864 231 T HN 0.451 nan 8.240 nan 0.000 0.481 232 S N 0.387 115.948 115.700 -0.231 0.000 2.501 232 S HA 0.354 4.824 4.470 0.000 0.000 0.220 232 S C 0.865 175.406 174.600 -0.098 0.000 0.997 232 S CA -0.198 57.930 58.200 -0.120 0.000 0.919 232 S CB -0.314 62.819 63.200 -0.112 0.000 0.778 232 S HN 0.421 nan 8.310 nan 0.000 0.523 233 M N 2.131 121.637 119.600 -0.156 0.000 2.240 233 M HA 0.025 4.505 4.480 0.000 0.000 0.346 233 M C -1.503 174.793 176.300 -0.007 0.000 1.236 233 M CA -1.306 53.931 55.300 -0.105 0.000 0.986 233 M CB -0.586 31.908 32.600 -0.176 0.000 1.786 233 M HN -0.076 nan 8.290 nan 0.000 0.457 234 P HA -0.250 nan 4.420 nan 0.000 0.216 234 P C 0.768 178.077 177.300 0.015 0.000 1.151 234 P CA 1.775 64.867 63.100 -0.014 0.000 0.953 234 P CB 0.101 31.781 31.700 -0.034 0.000 0.789 235 D N -3.239 117.193 120.400 0.053 0.000 2.249 235 D HA -0.067 4.573 4.640 0.000 0.000 0.205 235 D C 0.682 177.057 176.300 0.125 0.000 0.962 235 D CA 0.037 54.085 54.000 0.080 0.000 0.860 235 D CB -0.349 40.507 40.800 0.094 0.000 0.955 235 D HN 0.216 nan 8.370 nan 0.000 0.505 236 Y N 2.830 123.168 120.300 0.062 0.000 2.944 236 Y HA -0.160 4.390 4.550 0.000 0.000 0.340 236 Y C -0.026 175.669 175.900 -0.343 0.000 1.275 236 Y CA 0.278 58.385 58.100 0.012 0.000 1.590 236 Y CB 0.297 38.721 38.460 -0.060 0.000 1.218 236 Y HN -0.347 nan 8.280 nan 0.000 0.576 237 K N 9.050 128.323 120.400 -1.879 0.000 2.358 237 K HA 0.220 4.540 4.320 0.000 0.000 0.260 237 K C -1.927 173.695 176.600 -1.630 0.000 0.956 237 K CA -2.000 53.473 56.287 -1.356 0.000 0.834 237 K CB 1.570 33.614 32.500 -0.761 0.000 1.102 237 K HN 0.402 nan 8.250 nan 0.000 0.431 238 P HA -0.251 nan 4.420 nan 0.000 0.218 238 P C 1.033 178.142 177.300 -0.319 0.000 1.147 238 P CA 1.494 64.351 63.100 -0.404 0.000 0.827 238 P CB 0.216 31.812 31.700 -0.173 0.000 0.778 239 S N -2.264 113.235 115.700 -0.334 0.000 2.489 239 S HA -0.047 4.423 4.470 0.000 0.000 0.228 239 S C 0.713 175.279 174.600 -0.057 0.000 0.995 239 S CA -0.317 57.793 58.200 -0.151 0.000 0.934 239 S CB -1.208 61.940 63.200 -0.086 0.000 0.771 239 S HN -0.147 nan 8.310 nan 0.000 0.522 240 F N 3.728 123.622 119.950 -0.094 0.000 2.568 240 F HA 0.208 4.736 4.527 0.000 0.000 0.394 240 F C -1.891 173.801 175.800 -0.181 0.000 1.032 240 F CA -2.354 55.634 58.000 -0.019 0.000 1.242 240 F CB -1.266 37.879 39.000 0.241 0.000 0.966 240 F HN 0.084 nan 8.300 nan 0.000 0.560 241 P HA -0.055 nan 4.420 nan 0.000 0.269 241 P C -0.347 176.664 177.300 -0.481 0.000 1.205 241 P CA 0.125 62.845 63.100 -0.634 0.000 0.780 241 P CB 0.449 31.298 31.700 -1.417 0.000 0.858 242 K N 2.151 122.295 120.400 -0.426 0.000 2.385 242 K HA 0.181 4.502 4.320 0.000 0.000 0.229 242 K C -0.409 176.125 176.600 -0.110 0.000 1.089 242 K CA -0.126 56.055 56.287 -0.177 0.000 1.060 242 K CB 0.264 32.706 32.500 -0.097 0.000 1.698 242 K HN 0.524 nan 8.250 nan 0.000 0.469 243 W N 0.788 122.095 121.300 0.011 0.000 2.184 243 W HA 0.307 4.967 4.660 0.000 0.000 0.338 243 W C 0.636 177.181 176.519 0.044 0.000 1.257 243 W CA -0.818 56.546 57.345 0.032 0.000 1.243 243 W CB 0.760 30.255 29.460 0.059 0.000 1.122 243 W HN 0.299 nan 8.180 nan 0.000 0.585 244 A N 2.887 125.885 122.820 0.297 0.000 2.293 244 A HA 0.478 4.799 4.320 0.000 0.000 0.302 244 A C 0.157 177.863 177.584 0.204 0.000 1.119 244 A CA -0.721 51.432 52.037 0.194 0.000 0.823 244 A CB 0.505 19.591 19.000 0.142 0.000 1.097 244 A HN 0.682 nan 8.150 nan 0.000 0.491 245 R N 1.113 121.721 120.500 0.180 0.000 2.590 245 R HA 0.140 4.480 4.340 0.000 0.000 0.274 245 R C -0.210 176.191 176.300 0.167 0.000 1.061 245 R CA 0.208 56.422 56.100 0.191 0.000 1.081 245 R CB 0.285 30.686 30.300 0.167 0.000 0.984 245 R HN 0.825 nan 8.270 nan 0.000 0.448 246 Q N 1.956 121.865 119.800 0.183 0.000 2.260 246 Q HA 0.055 4.396 4.340 0.000 0.000 0.242 246 Q C -0.844 175.282 176.000 0.211 0.000 0.932 246 Q CA -0.407 55.487 55.803 0.152 0.000 0.891 246 Q CB 1.146 29.940 28.738 0.094 0.000 1.222 246 Q HN 0.595 nan 8.270 nan 0.000 0.453 247 D N -0.004 120.484 120.400 0.147 0.000 2.390 247 D HA 0.002 4.643 4.640 0.000 0.000 0.249 247 D C -0.105 176.337 176.300 0.236 0.000 1.144 247 D CA -0.029 54.071 54.000 0.167 0.000 0.880 247 D CB 0.465 41.318 40.800 0.087 0.000 1.182 247 D HN 0.332 nan 8.370 nan 0.000 0.451 248 F N 1.537 121.454 119.950 -0.054 0.000 2.641 248 F HA -0.061 4.466 4.527 0.000 0.000 0.298 248 F C 2.544 178.285 175.800 -0.098 0.000 1.146 248 F CA 0.561 58.505 58.000 -0.092 0.000 1.464 248 F CB -0.599 38.337 39.000 -0.107 0.000 1.101 248 F HN 0.413 nan 8.300 nan 0.000 0.585 249 S N -1.177 114.577 115.700 0.090 0.000 2.496 249 S HA -0.051 4.419 4.470 0.000 0.000 0.224 249 S C 1.789 176.372 174.600 -0.028 0.000 0.996 249 S CA 0.496 58.705 58.200 0.016 0.000 0.927 249 S CB -0.104 63.108 63.200 0.020 0.000 0.774 249 S HN 0.369 nan 8.310 nan 0.000 0.524 250 K N 0.255 120.636 120.400 -0.032 0.000 2.313 250 K HA 0.285 4.605 4.320 0.000 0.000 0.197 250 K C 1.824 178.340 176.600 -0.141 0.000 1.061 250 K CA 0.616 56.863 56.287 -0.067 0.000 0.980 250 K CB 0.067 32.542 32.500 -0.042 0.000 0.888 250 K HN 0.182 nan 8.250 nan 0.000 0.502 251 V N 0.796 120.585 119.914 -0.210 0.000 2.307 251 V HA -0.085 4.035 4.120 0.000 0.000 0.245 251 V C 0.993 176.853 176.094 -0.390 0.000 1.045 251 V CA 1.158 63.236 62.300 -0.370 0.000 1.024 251 V CB 0.219 31.649 31.823 -0.656 0.000 0.651 251 V HN -0.029 nan 8.190 nan 0.000 0.449 252 V N 1.533 121.225 119.914 -0.370 0.000 2.320 252 V HA 0.259 4.380 4.120 0.000 0.000 0.257 252 V C -1.612 174.358 176.094 -0.206 0.000 0.996 252 V CA -0.859 61.245 62.300 -0.326 0.000 0.928 252 V CB 1.114 32.664 31.823 -0.456 0.000 1.169 252 V HN 0.354 nan 8.190 nan 0.000 0.475 253 P HA -0.123 nan 4.420 nan 0.000 0.216 253 P C -1.294 175.958 177.300 -0.080 0.000 1.154 253 P CA 1.631 64.672 63.100 -0.098 0.000 0.865 253 P CB -0.700 30.950 31.700 -0.083 0.000 0.789 254 P HA 0.012 nan 4.420 nan 0.000 0.233 254 P C 0.277 177.554 177.300 -0.038 0.000 1.167 254 P CA 0.474 63.541 63.100 -0.055 0.000 0.770 254 P CB -0.077 31.592 31.700 -0.051 0.000 0.837 255 L N 1.615 122.797 121.223 -0.068 0.000 2.375 255 L HA 0.183 4.523 4.340 0.000 0.000 0.271 255 L C 0.816 177.686 176.870 -0.000 0.000 1.107 255 L CA -0.499 54.317 54.840 -0.039 0.000 0.806 255 L CB 0.201 42.164 42.059 -0.159 0.000 1.146 255 L HN -0.043 nan 8.230 nan 0.000 0.447 256 D N 2.169 122.601 120.400 0.053 0.000 2.356 256 D HA -0.051 4.589 4.640 0.000 0.000 0.258 256 D C 0.580 176.910 176.300 0.051 0.000 1.279 256 D CA -0.317 53.721 54.000 0.064 0.000 1.016 256 D CB 0.351 41.220 40.800 0.116 0.000 1.107 256 D HN 0.625 nan 8.370 nan 0.000 0.544 257 E N -0.668 119.566 120.200 0.058 0.000 2.152 257 E HA -0.161 4.189 4.350 0.000 0.000 0.192 257 E C 0.893 177.538 176.600 0.076 0.000 0.983 257 E CA 0.721 57.152 56.400 0.050 0.000 0.818 257 E CB 0.108 29.835 29.700 0.045 0.000 0.758 257 E HN 0.298 nan 8.360 nan 0.000 0.467 258 D N -0.237 120.244 120.400 0.136 0.000 2.117 258 D HA -0.090 4.550 4.640 0.000 0.000 0.198 258 D C 1.785 178.078 176.300 -0.012 0.000 0.982 258 D CA 1.223 55.360 54.000 0.229 0.000 0.828 258 D CB -0.635 40.386 40.800 0.368 0.000 0.967 258 D HN 0.317 nan 8.370 nan 0.000 0.464 259 G N 0.971 109.675 108.800 -0.160 0.000 2.433 259 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 259 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 259 G C 1.673 176.397 174.900 -0.294 0.000 1.186 259 G CA 0.474 45.246 45.100 -0.547 0.000 0.779 259 G HN 0.209 nan 8.290 nan 0.000 0.543 260 R N 0.215 120.643 120.500 -0.120 0.000 2.105 260 R HA -0.077 4.264 4.340 0.000 0.000 0.239 260 R C 2.910 179.195 176.300 -0.026 0.000 1.135 260 R CA 1.472 57.579 56.100 0.013 0.000 0.967 260 R CB -0.493 29.845 30.300 0.062 0.000 0.861 260 R HN 0.440 nan 8.270 nan 0.000 0.442 261 S N 0.900 116.578 115.700 -0.036 0.000 2.355 261 S HA -0.105 4.365 4.470 0.000 0.000 0.222 261 S C 1.934 176.493 174.600 -0.068 0.000 1.031 261 S CA 0.807 59.006 58.200 -0.002 0.000 0.993 261 S CB -0.127 63.173 63.200 0.167 0.000 0.859 261 S HN 0.221 nan 8.310 nan 0.000 0.453 262 L N 1.426 122.477 121.223 -0.287 0.000 2.017 262 L HA 0.055 4.396 4.340 0.000 0.000 0.208 262 L C 2.225 178.996 176.870 -0.165 0.000 1.073 262 L CA 1.792 56.347 54.840 -0.476 0.000 0.745 262 L CB -0.945 40.604 42.059 -0.850 0.000 0.894 262 L HN 0.453 nan 8.230 nan 0.000 0.432 263 L N -0.646 120.554 121.223 -0.037 0.000 2.083 263 L HA -0.178 4.163 4.340 0.000 0.000 0.209 263 L C 2.713 179.597 176.870 0.024 0.000 1.083 263 L CA 2.150 57.010 54.840 0.033 0.000 0.752 263 L CB -0.860 41.139 42.059 -0.098 0.000 0.899 263 L HN 0.620 nan 8.230 nan 0.000 0.433 264 S N -1.910 113.782 115.700 -0.014 0.000 2.406 264 S HA -0.195 4.275 4.470 0.000 0.000 0.228 264 S C 1.879 176.240 174.600 -0.397 0.000 1.020 264 S CA 0.852 58.938 58.200 -0.191 0.000 0.965 264 S CB -0.585 62.299 63.200 -0.526 0.000 0.798 264 S HN 0.640 nan 8.310 nan 0.000 0.488 265 Q N 0.192 119.744 119.800 -0.415 0.000 2.291 265 Q HA 0.142 4.482 4.340 0.000 0.000 0.205 265 Q C 2.035 177.787 176.000 -0.414 0.000 0.970 265 Q CA 1.222 56.655 55.803 -0.617 0.000 0.876 265 Q CB -0.292 28.332 28.738 -0.190 0.000 0.935 265 Q HN 0.648 nan 8.270 nan 0.000 0.455 266 M N -0.466 119.000 119.600 -0.224 0.000 2.476 266 M HA 0.007 4.487 4.480 0.000 0.000 0.262 266 M C 0.983 177.201 176.300 -0.136 0.000 1.111 266 M CA 0.804 56.038 55.300 -0.110 0.000 1.127 266 M CB 0.503 33.066 32.600 -0.060 0.000 1.376 266 M HN 0.113 nan 8.290 nan 0.000 0.465 267 L N -0.736 120.344 121.223 -0.239 0.000 2.872 267 L HA 0.194 4.534 4.340 0.000 0.000 0.245 267 L C -0.056 176.784 176.870 -0.050 0.000 1.211 267 L CA -0.515 54.126 54.840 -0.331 0.000 1.013 267 L CB -0.473 41.296 42.059 -0.484 0.000 1.326 267 L HN 0.136 nan 8.230 nan 0.000 0.525 268 H N -0.444 118.633 119.070 0.011 0.000 3.001 268 H HA -0.046 4.510 4.556 0.000 0.000 0.334 268 H C 0.700 176.011 175.328 -0.028 0.000 1.034 268 H CA 0.402 56.438 56.048 -0.020 0.000 1.420 268 H CB 0.633 30.393 29.762 -0.004 0.000 1.405 268 H HN 0.046 nan 8.280 nan 0.000 0.593 269 Y N 0.765 121.135 120.300 0.116 0.000 2.114 269 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 269 Y C 1.402 176.682 175.900 -1.033 0.000 1.165 269 Y CA 1.933 59.848 58.100 -0.309 0.000 1.148 269 Y CB -0.126 38.221 38.460 -0.188 0.000 0.972 269 Y HN 0.581 nan 8.280 nan 0.000 0.504 270 D N 0.544 120.541 120.400 -0.672 0.000 2.295 270 D HA 0.073 4.714 4.640 0.000 0.000 0.248 270 D C -1.937 174.202 176.300 -0.267 0.000 1.154 270 D CA -2.522 51.005 54.000 -0.789 0.000 0.857 270 D CB 1.288 41.870 40.800 -0.363 0.000 1.117 270 D HN -0.012 nan 8.370 nan 0.000 0.468 271 P HA -0.072 nan 4.420 nan 0.000 0.223 271 P C 0.601 177.927 177.300 0.044 0.000 1.151 271 P CA 0.652 63.750 63.100 -0.004 0.000 0.787 271 P CB 0.370 32.103 31.700 0.056 0.000 0.788 272 N N 0.054 118.781 118.700 0.044 0.000 2.457 272 N HA -0.040 4.701 4.740 0.000 0.000 0.180 272 N C 1.325 176.867 175.510 0.054 0.000 1.050 272 N CA 0.772 53.856 53.050 0.056 0.000 0.906 272 N CB -0.017 38.508 38.487 0.063 0.000 0.968 272 N HN 0.259 nan 8.380 nan 0.000 0.445 273 K N 0.848 121.270 120.400 0.035 0.000 2.356 273 K HA 0.069 4.389 4.320 0.000 0.000 0.195 273 K C 0.841 177.577 176.600 0.227 0.000 1.037 273 K CA -0.152 56.165 56.287 0.049 0.000 1.014 273 K CB 0.367 32.783 32.500 -0.139 0.000 0.815 273 K HN 0.097 nan 8.250 nan 0.000 0.507 274 R N 1.946 122.576 120.500 0.217 0.000 2.538 274 R HA 0.052 4.393 4.340 0.000 0.000 0.282 274 R C 0.246 176.649 176.300 0.172 0.000 1.009 274 R CA -0.014 56.221 56.100 0.225 0.000 1.063 274 R CB 0.100 30.501 30.300 0.169 0.000 0.945 274 R HN 0.103 nan 8.270 nan 0.000 0.414 275 I N 3.155 123.805 120.570 0.134 0.000 2.813 275 I HA -0.075 4.095 4.170 0.000 0.000 0.287 275 I C 0.457 176.647 176.117 0.121 0.000 1.196 275 I CA 0.453 61.827 61.300 0.125 0.000 1.421 275 I CB 0.797 38.857 38.000 0.101 0.000 1.365 275 I HN 0.823 nan 8.210 nan 0.000 0.591 276 S N 5.510 121.285 115.700 0.125 0.000 2.645 276 S HA 0.431 4.902 4.470 0.000 0.000 0.266 276 S C 0.931 175.610 174.600 0.132 0.000 1.258 276 S CA -0.176 58.105 58.200 0.135 0.000 0.990 276 S CB 1.611 64.886 63.200 0.125 0.000 0.967 276 S HN 0.787 nan 8.310 nan 0.000 0.556 277 A N 0.948 123.856 122.820 0.146 0.000 1.930 277 A HA -0.021 4.299 4.320 0.000 0.000 0.217 277 A C 2.154 179.770 177.584 0.054 0.000 1.175 277 A CA 1.632 53.717 52.037 0.080 0.000 0.627 277 A CB -0.895 18.123 19.000 0.030 0.000 0.815 277 A HN 0.945 nan 8.150 nan 0.000 0.443 278 K N -0.223 120.225 120.400 0.079 0.000 2.025 278 K HA -0.040 4.280 4.320 0.000 0.000 0.207 278 K C 2.129 178.783 176.600 0.090 0.000 1.049 278 K CA 1.255 57.582 56.287 0.066 0.000 0.933 278 K CB -0.337 32.211 32.500 0.081 0.000 0.714 278 K HN 0.332 nan 8.250 nan 0.000 0.438 279 A N 1.056 123.944 122.820 0.112 0.000 1.902 279 A HA -0.080 4.240 4.320 0.000 0.000 0.217 279 A C 2.363 180.057 177.584 0.184 0.000 1.181 279 A CA 1.791 53.909 52.037 0.135 0.000 0.623 279 A CB -0.992 18.086 19.000 0.130 0.000 0.818 279 A HN 0.479 nan 8.150 nan 0.000 0.443 280 A N -0.029 122.902 122.820 0.185 0.000 1.927 280 A HA -0.194 4.127 4.320 0.000 0.000 0.220 280 A C 2.121 179.933 177.584 0.380 0.000 1.185 280 A CA 1.776 53.967 52.037 0.256 0.000 0.639 280 A CB -0.767 18.343 19.000 0.184 0.000 0.820 280 A HN 0.515 nan 8.150 nan 0.000 0.451 281 L N -1.338 120.008 121.223 0.204 0.000 2.187 281 L HA -0.182 4.158 4.340 0.000 0.000 0.213 281 L C 2.697 179.779 176.870 0.353 0.000 1.100 281 L CA 0.955 55.887 54.840 0.154 0.000 0.765 281 L CB -0.317 41.699 42.059 -0.072 0.000 0.904 281 L HN 0.462 nan 8.230 nan 0.000 0.437 282 A N -2.502 120.501 122.820 0.305 0.000 2.275 282 A HA -0.024 4.296 4.320 0.000 0.000 0.212 282 A C 0.908 178.674 177.584 0.303 0.000 1.201 282 A CA -0.174 52.020 52.037 0.263 0.000 0.843 282 A CB -0.475 18.627 19.000 0.170 0.000 0.873 282 A HN 0.286 nan 8.150 nan 0.000 0.492 283 H N 1.109 120.356 119.070 0.295 0.000 2.815 283 H HA 0.088 4.644 4.556 0.000 0.000 0.350 283 H C -1.503 173.949 175.328 0.205 0.000 1.080 283 H CA -1.203 54.977 56.048 0.221 0.000 1.433 283 H CB 1.197 31.082 29.762 0.204 0.000 1.432 283 H HN 0.046 nan 8.280 nan 0.000 0.592 284 P HA -0.247 nan 4.420 nan 0.000 0.218 284 P C 1.590 179.028 177.300 0.231 0.000 1.154 284 P CA 1.143 64.312 63.100 0.115 0.000 0.872 284 P CB -0.269 31.418 31.700 -0.020 0.000 0.790 285 F N -0.101 119.974 119.950 0.208 0.000 2.176 285 F HA -0.200 4.327 4.527 0.000 0.000 0.301 285 F C 1.464 177.123 175.800 -0.235 0.000 1.071 285 F CA 1.497 59.432 58.000 -0.107 0.000 1.289 285 F CB -0.759 38.002 39.000 -0.397 0.000 1.028 285 F HN -0.215 nan 8.300 nan 0.000 0.494 286 F N 0.634 120.624 119.950 0.066 0.000 2.641 286 F HA 0.117 4.644 4.527 0.000 0.000 0.302 286 F C 2.153 177.861 175.800 -0.154 0.000 1.098 286 F CA 0.116 58.025 58.000 -0.152 0.000 1.318 286 F CB -1.012 37.997 39.000 0.016 0.000 1.035 286 F HN 0.154 nan 8.300 nan 0.000 0.551 287 Q N 0.678 120.507 119.800 0.047 0.000 2.226 287 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 287 Q C -0.068 175.899 176.000 -0.054 0.000 0.975 287 Q CA 1.736 57.548 55.803 0.015 0.000 0.866 287 Q CB -0.455 28.297 28.738 0.024 0.000 0.915 287 Q HN 0.421 nan 8.270 nan 0.000 0.440 288 D N 0.816 121.151 120.400 -0.109 0.000 2.891 288 D HA 0.126 4.767 4.640 0.000 0.000 0.312 288 D C -0.177 176.015 176.300 -0.180 0.000 1.354 288 D CA -0.597 53.327 54.000 -0.127 0.000 0.838 288 D CB 0.313 41.047 40.800 -0.109 0.000 1.117 288 D HN 0.080 nan 8.370 nan 0.000 0.473 289 V N 1.417 121.195 119.914 -0.226 0.000 2.637 289 V HA 0.432 4.553 4.120 0.000 0.000 0.296 289 V C 0.351 176.294 176.094 -0.251 0.000 1.046 289 V CA 0.517 62.648 62.300 -0.281 0.000 1.066 289 V CB 0.863 32.399 31.823 -0.478 0.000 0.968 289 V HN 0.567 nan 8.190 nan 0.000 0.483 290 T N 3.329 117.769 114.554 -0.190 0.000 2.804 290 T HA 0.493 4.843 4.350 0.000 0.000 0.272 290 T C -0.341 174.288 174.700 -0.119 0.000 0.986 290 T CA -0.806 61.211 62.100 -0.139 0.000 0.999 290 T CB 1.474 70.279 68.868 -0.105 0.000 1.307 290 T HN 0.707 nan 8.240 nan 0.000 0.586 291 K N 1.868 122.219 120.400 -0.083 0.000 2.679 291 K HA 0.413 4.733 4.320 0.000 0.000 0.188 291 K C -2.645 173.920 176.600 -0.058 0.000 1.055 291 K CA -1.658 54.596 56.287 -0.056 0.000 1.006 291 K CB 0.329 32.813 32.500 -0.026 0.000 1.317 291 K HN 0.419 nan 8.250 nan 0.000 0.584 292 P HA 0.114 nan 4.420 nan 0.000 0.274 292 P C -0.798 176.463 177.300 -0.065 0.000 1.246 292 P CA -0.668 62.390 63.100 -0.071 0.000 0.795 292 P CB 0.935 32.581 31.700 -0.090 0.000 1.006 293 V N 2.968 122.860 119.914 -0.037 0.000 2.472 293 V HA 0.321 4.441 4.120 0.000 0.000 0.290 293 V C -1.734 174.357 176.094 -0.005 0.000 1.037 293 V CA -1.475 60.811 62.300 -0.023 0.000 0.908 293 V CB 1.007 32.826 31.823 -0.007 0.000 0.985 293 V HN 0.678 nan 8.190 nan 0.000 0.454 294 P HA 0.079 nan 4.420 nan 0.000 0.272 294 P C -0.723 176.657 177.300 0.134 0.000 1.240 294 P CA -0.288 62.852 63.100 0.068 0.000 0.791 294 P CB 0.544 32.194 31.700 -0.083 0.000 0.978 295 H N 2.024 121.189 119.070 0.158 0.000 2.787 295 H HA 0.338 4.894 4.556 0.000 0.000 0.275 295 H C -0.531 174.876 175.328 0.133 0.000 1.183 295 H CA -0.372 55.737 56.048 0.101 0.000 1.290 295 H CB -0.104 29.702 29.762 0.073 0.000 1.438 295 H HN 0.245 nan 8.280 nan 0.000 0.487 296 L N 0.000 120.988 121.223 -0.392 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.646 54.840 -0.324 0.000 0.813 296 L CB 0.000 41.839 42.059 -0.367 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502