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 3buv_1_B DATA FIRST_RESID 2 DATA SEQUENCE DLSAASHRIP LSDGNSIPII GLGTYSEPKS TPKGACATSV KVAIDTGYRH DATA SEQUENCE IDGAYIYQNE HEVGEAIREK IAEGKVRRED IFYCGKLWAT NHVPEMVRPT DATA SEQUENCE LERTLRVLQL DYVDLYIIEV PMAFKPGDEI YPRDENGKWL YHKSNLCATW DATA SEQUENCE EAMEACKDAG LVKSLGVSNF NRRQLELILN KPGLKHKPVS NQVECHPYFT DATA SEQUENCE QPKLLKFCQQ HDIVITAYSP LGTSRNPIWV NVSSPPLLKD ALLNSLGKRY DATA SEQUENCE NKTAAQIVLR FNIQRGVVVI PKSFNLERIK ENFQIFDFSL TEEEMKDIEA DATA SEQUENCE LNKNVRFVEL LMWRDHPEYP FHDEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.289 176.300 -0.018 0.000 2.045 2 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 2 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 3 L N 2.335 123.560 121.223 0.003 0.000 2.322 3 L HA 0.785 5.121 4.340 -0.006 0.000 0.281 3 L C 0.010 176.842 176.870 -0.062 0.000 1.014 3 L CA -0.593 54.253 54.840 0.011 0.000 0.815 3 L CB 1.671 43.826 42.059 0.160 0.000 1.247 3 L HN 0.547 nan 8.230 nan 0.000 0.421 4 S N 1.120 116.630 115.700 -0.316 0.000 2.661 4 S HA 0.655 5.122 4.470 -0.006 0.000 0.285 4 S C 0.526 174.607 174.600 -0.866 0.000 1.138 4 S CA -0.139 57.814 58.200 -0.412 0.000 0.855 4 S CB 1.790 64.891 63.200 -0.166 0.000 1.136 4 S HN 0.622 nan 8.310 nan 0.000 0.484 5 A N 1.083 123.521 122.820 -0.635 0.000 1.940 5 A HA 0.206 4.522 4.320 -0.006 0.000 0.219 5 A C 2.212 179.805 177.584 0.016 0.000 1.176 5 A CA 1.979 53.759 52.037 -0.428 0.000 0.631 5 A CB -1.523 17.489 19.000 0.021 0.000 0.814 5 A HN 1.512 nan 8.150 nan 0.000 0.446 6 A N -1.919 120.883 122.820 -0.029 0.000 2.067 6 A HA 0.322 4.638 4.320 -0.006 0.000 0.217 6 A C 1.248 178.780 177.584 -0.086 0.000 1.156 6 A CA 1.314 53.350 52.037 -0.001 0.000 0.683 6 A CB -0.179 18.818 19.000 -0.006 0.000 0.808 6 A HN 0.673 nan 8.150 nan 0.000 0.455 7 S N 0.103 115.713 115.700 -0.151 0.000 2.680 7 S HA 0.449 4.915 4.470 -0.006 0.000 0.262 7 S C -0.618 173.843 174.600 -0.231 0.000 1.138 7 S CA -0.608 57.461 58.200 -0.218 0.000 1.072 7 S CB 0.207 63.331 63.200 -0.126 0.000 1.097 7 S HN 0.558 nan 8.310 nan 0.000 0.468 8 H N 2.754 121.708 119.070 -0.193 0.000 2.907 8 H HA 0.411 4.963 4.556 -0.006 0.000 0.233 8 H C -0.325 174.965 175.328 -0.064 0.000 1.285 8 H CA -0.676 55.266 56.048 -0.177 0.000 0.981 8 H CB -0.210 29.358 29.762 -0.323 0.000 2.255 8 H HN 0.346 nan 8.280 nan 0.000 0.601 9 R N 1.823 122.245 120.500 -0.129 0.000 2.349 9 R HA 0.510 4.847 4.340 -0.006 0.000 0.299 9 R C 0.321 176.593 176.300 -0.046 0.000 1.027 9 R CA -0.548 55.499 56.100 -0.088 0.000 0.958 9 R CB 1.729 31.964 30.300 -0.109 0.000 1.047 9 R HN 0.408 nan 8.270 nan 0.000 0.468 10 I N -0.192 120.353 120.570 -0.043 0.000 2.693 10 I HA 0.605 4.771 4.170 -0.006 0.000 0.303 10 I C -2.386 173.710 176.117 -0.036 0.000 1.025 10 I CA -3.154 58.127 61.300 -0.032 0.000 1.086 10 I CB 2.145 40.133 38.000 -0.021 0.000 1.268 10 I HN 0.394 nan 8.210 nan 0.000 0.440 11 P HA 0.252 nan 4.420 nan 0.000 0.271 11 P C -1.080 176.219 177.300 -0.003 0.000 1.216 11 P CA -0.023 63.071 63.100 -0.010 0.000 0.776 11 P CB 1.351 33.046 31.700 -0.008 0.000 0.881 12 L N 1.995 123.227 121.223 0.016 0.000 2.334 12 L HA 0.227 4.563 4.340 -0.006 0.000 0.273 12 L C 1.960 178.852 176.870 0.036 0.000 1.013 12 L CA -0.514 54.346 54.840 0.033 0.000 0.816 12 L CB 1.644 43.742 42.059 0.065 0.000 1.278 12 L HN 0.388 nan 8.230 nan 0.000 0.431 13 S N -0.910 114.814 115.700 0.040 0.000 2.469 13 S HA -0.161 4.305 4.470 -0.006 0.000 0.238 13 S C 0.949 175.579 174.600 0.050 0.000 0.998 13 S CA 1.134 59.357 58.200 0.039 0.000 0.957 13 S CB -0.382 62.843 63.200 0.041 0.000 0.764 13 S HN 0.822 nan 8.310 nan 0.000 0.514 14 D N -0.145 120.292 120.400 0.062 0.000 2.328 14 D HA 0.280 4.917 4.640 -0.006 0.000 0.221 14 D C 1.384 177.712 176.300 0.046 0.000 1.072 14 D CA 0.523 54.563 54.000 0.067 0.000 0.850 14 D CB -0.415 40.431 40.800 0.078 0.000 0.922 14 D HN 0.560 nan 8.370 nan 0.000 0.516 15 G N -0.017 108.806 108.800 0.038 0.000 2.213 15 G HA2 -0.296 3.661 3.960 -0.006 0.000 0.236 15 G HA3 -0.296 3.661 3.960 -0.006 0.000 0.236 15 G C 0.329 175.247 174.900 0.029 0.000 0.991 15 G CA 0.054 45.170 45.100 0.027 0.000 0.629 15 G HN 0.579 nan 8.290 nan 0.000 0.517 16 N N 0.899 119.627 118.700 0.046 0.000 2.405 16 N HA 0.707 5.443 4.740 -0.006 0.000 0.269 16 N C 0.398 175.949 175.510 0.069 0.000 1.249 16 N CA 0.518 53.609 53.050 0.069 0.000 0.974 16 N CB 1.306 39.856 38.487 0.105 0.000 1.204 16 N HN 0.878 nan 8.380 nan 0.000 0.565 17 S N -0.473 115.282 115.700 0.091 0.000 2.588 17 S HA 0.664 5.130 4.470 -0.006 0.000 0.275 17 S C -0.830 173.745 174.600 -0.042 0.000 1.130 17 S CA -0.900 57.313 58.200 0.022 0.000 0.855 17 S CB 1.126 64.325 63.200 -0.001 0.000 1.116 17 S HN 0.547 nan 8.310 nan 0.000 0.472 18 I N 1.127 121.560 120.570 -0.227 0.000 2.569 18 I HA 0.519 4.685 4.170 -0.006 0.000 0.290 18 I C -3.014 172.879 176.117 -0.373 0.000 1.088 18 I CA -2.772 58.133 61.300 -0.660 0.000 1.047 18 I CB 2.566 40.086 38.000 -0.800 0.000 1.237 18 I HN 0.436 nan 8.210 nan 0.000 0.421 19 P HA 0.161 nan 4.420 nan 0.000 0.267 19 P C 0.679 178.104 177.300 0.208 0.000 1.205 19 P CA 0.215 63.342 63.100 0.045 0.000 0.765 19 P CB 0.731 32.542 31.700 0.185 0.000 0.828 20 I N 3.490 124.231 120.570 0.286 0.000 2.850 20 I HA -0.064 4.103 4.170 -0.006 0.000 0.266 20 I C 0.755 176.986 176.117 0.189 0.000 1.257 20 I CA 0.894 62.312 61.300 0.198 0.000 1.465 20 I CB 0.091 38.187 38.000 0.160 0.000 1.091 20 I HN 0.295 nan 8.210 nan 0.000 0.467 21 I N -0.133 120.591 120.570 0.256 0.000 2.582 21 I HA 0.613 4.779 4.170 -0.006 0.000 0.292 21 I C -0.230 176.025 176.117 0.229 0.000 1.066 21 I CA -0.516 60.875 61.300 0.151 0.000 1.053 21 I CB 1.684 39.686 38.000 0.003 0.000 1.241 21 I HN -0.081 nan 8.210 nan 0.000 0.421 22 G N 5.968 114.814 108.800 0.077 0.000 2.694 22 G HA2 0.542 4.499 3.960 -0.006 0.000 0.290 22 G HA3 0.542 4.499 3.960 -0.006 0.000 0.290 22 G C -2.149 172.869 174.900 0.198 0.000 1.386 22 G CA -0.763 44.316 45.100 -0.036 0.000 0.872 22 G HN 0.558 nan 8.290 nan 0.000 0.475 23 L N 1.564 122.898 121.223 0.185 0.000 2.264 23 L HA 0.701 5.038 4.340 -0.006 0.000 0.289 23 L C 0.840 177.767 176.870 0.094 0.000 1.044 23 L CA -0.213 54.674 54.840 0.078 0.000 0.807 23 L CB 0.771 42.737 42.059 -0.154 0.000 1.192 23 L HN 0.654 nan 8.230 nan 0.000 0.425 24 G N 2.115 110.976 108.800 0.101 0.000 2.467 24 G HA2 0.405 4.361 3.960 -0.006 0.000 0.257 24 G HA3 0.405 4.361 3.960 -0.006 0.000 0.257 24 G C 0.405 175.389 174.900 0.140 0.000 1.227 24 G CA 0.281 45.452 45.100 0.118 0.000 0.835 24 G HN 0.798 nan 8.290 nan 0.000 0.556 25 T N -1.662 113.008 114.554 0.194 0.000 3.231 25 T HA 0.159 4.506 4.350 -0.006 0.000 0.292 25 T C 0.025 174.734 174.700 0.016 0.000 1.001 25 T CA -0.462 61.783 62.100 0.242 0.000 0.920 25 T CB -0.383 68.713 68.868 0.381 0.000 1.140 25 T HN 0.446 nan 8.240 nan 0.000 0.525 26 Y N 2.318 122.377 120.300 -0.403 0.000 2.442 26 Y HA 0.564 5.110 4.550 -0.006 0.000 0.330 26 Y C -0.169 175.426 175.900 -0.508 0.000 1.129 26 Y CA -0.542 57.073 58.100 -0.808 0.000 1.365 26 Y CB 0.728 38.586 38.460 -1.003 0.000 1.233 26 Y HN 0.229 nan 8.280 nan 0.000 0.529 27 S N 5.146 120.006 115.700 -1.400 0.000 2.562 27 S HA 0.157 4.623 4.470 -0.006 0.000 0.274 27 S C -1.393 172.678 174.600 -0.881 0.000 1.160 27 S CA -0.942 56.606 58.200 -1.087 0.000 0.933 27 S CB 0.683 63.532 63.200 -0.585 0.000 1.100 27 S HN 0.844 nan 8.310 nan 0.000 0.468 28 E N 4.771 124.579 120.200 -0.653 0.000 2.752 28 E HA 0.017 4.363 4.350 -0.006 0.000 0.241 28 E C -1.697 174.846 176.600 -0.095 0.000 1.016 28 E CA -1.067 55.210 56.400 -0.205 0.000 0.952 28 E CB 0.561 30.240 29.700 -0.035 0.000 0.921 28 E HN 0.291 nan 8.360 nan 0.000 0.515 29 P HA -0.236 nan 4.420 nan 0.000 0.214 29 P C 0.780 178.101 177.300 0.035 0.000 1.163 29 P CA 1.262 64.378 63.100 0.028 0.000 0.889 29 P CB 0.228 31.973 31.700 0.075 0.000 0.790 30 K N -0.338 120.093 120.400 0.052 0.000 2.147 30 K HA -0.040 4.277 4.320 -0.006 0.000 0.205 30 K C 1.925 178.541 176.600 0.028 0.000 1.049 30 K CA 1.857 58.170 56.287 0.044 0.000 0.936 30 K CB -0.750 31.784 32.500 0.055 0.000 0.722 30 K HN 0.297 nan 8.250 nan 0.000 0.446 31 S N -0.959 114.752 115.700 0.018 0.000 2.523 31 S HA 0.084 4.550 4.470 -0.006 0.000 0.217 31 S C 0.667 175.270 174.600 0.005 0.000 0.996 31 S CA -0.478 57.728 58.200 0.009 0.000 0.921 31 S CB 0.244 63.447 63.200 0.004 0.000 0.829 31 S HN -0.062 nan 8.310 nan 0.000 0.495 32 T N 5.875 120.431 114.554 0.004 0.000 2.771 32 T HA 0.448 4.794 4.350 -0.006 0.000 0.291 32 T C -2.507 172.213 174.700 0.032 0.000 0.954 32 T CA -1.113 61.001 62.100 0.023 0.000 1.045 32 T CB 1.090 69.976 68.868 0.030 0.000 0.917 32 T HN 0.281 nan 8.240 nan 0.000 0.484 33 P HA 0.157 nan 4.420 nan 0.000 0.268 33 P C -0.320 176.984 177.300 0.007 0.000 1.205 33 P CA -0.577 62.533 63.100 0.017 0.000 0.771 33 P CB 0.663 32.368 31.700 0.010 0.000 0.858 34 K N 1.364 121.768 120.400 0.006 0.000 2.436 34 K HA 0.227 4.543 4.320 -0.006 0.000 0.275 34 K C 1.540 178.122 176.600 -0.031 0.000 0.999 34 K CA 0.853 57.142 56.287 0.003 0.000 0.980 34 K CB -0.429 32.085 32.500 0.022 0.000 0.919 34 K HN 0.889 nan 8.250 nan 0.000 0.484 35 G N 1.110 109.872 108.800 -0.063 0.000 2.253 35 G HA2 -0.378 3.578 3.960 -0.006 0.000 0.251 35 G HA3 -0.378 3.578 3.960 -0.006 0.000 0.251 35 G C 1.124 175.915 174.900 -0.182 0.000 0.998 35 G CA 0.777 45.814 45.100 -0.106 0.000 0.621 35 G HN 0.650 nan 8.290 nan 0.000 0.524 36 A N -0.247 122.456 122.820 -0.195 0.000 1.902 36 A HA 0.055 4.372 4.320 -0.006 0.000 0.217 36 A C 2.735 179.860 177.584 -0.764 0.000 1.181 36 A CA 2.655 54.499 52.037 -0.322 0.000 0.623 36 A CB -1.180 17.743 19.000 -0.129 0.000 0.818 36 A HN 1.544 nan 8.150 nan 0.000 0.443 37 C N -0.791 118.048 119.300 -0.768 0.000 2.453 37 C HA 0.118 4.575 4.460 -0.006 0.000 0.277 37 C C 3.172 177.840 174.990 -0.538 0.000 1.262 37 C CA 1.247 59.706 59.018 -0.931 0.000 1.718 37 C CB -1.331 26.196 27.740 -0.355 0.000 2.031 37 C HN 0.687 nan 8.230 nan 0.000 0.480 38 A N -0.146 122.465 122.820 -0.348 0.000 1.883 38 A HA -0.170 4.147 4.320 -0.006 0.000 0.217 38 A C 2.304 179.752 177.584 -0.226 0.000 1.186 38 A CA 2.773 54.667 52.037 -0.238 0.000 0.624 38 A CB -1.444 17.451 19.000 -0.174 0.000 0.822 38 A HN 0.646 nan 8.150 nan 0.000 0.444 39 T N 0.109 114.515 114.554 -0.246 0.000 2.746 39 T HA -0.114 4.233 4.350 -0.006 0.000 0.267 39 T C 2.259 176.829 174.700 -0.217 0.000 1.039 39 T CA 1.744 63.726 62.100 -0.197 0.000 1.142 39 T CB -0.333 68.430 68.868 -0.175 0.000 0.866 39 T HN 0.516 nan 8.240 nan 0.000 0.444 40 S N 0.880 116.380 115.700 -0.334 0.000 2.368 40 S HA -0.069 4.398 4.470 -0.006 0.000 0.225 40 S C 2.319 176.785 174.600 -0.224 0.000 1.030 40 S CA 0.750 58.777 58.200 -0.289 0.000 0.999 40 S CB -0.476 62.455 63.200 -0.449 0.000 0.844 40 S HN 0.277 nan 8.310 nan 0.000 0.459 41 V N 2.004 121.786 119.914 -0.220 0.000 2.407 41 V HA -0.173 3.943 4.120 -0.006 0.000 0.248 41 V C 2.272 178.292 176.094 -0.123 0.000 1.055 41 V CA 1.571 63.783 62.300 -0.147 0.000 1.049 41 V CB -0.530 31.230 31.823 -0.105 0.000 0.662 41 V HN 0.425 nan 8.190 nan 0.000 0.455 42 K N -0.319 120.009 120.400 -0.120 0.000 2.057 42 K HA -0.113 4.203 4.320 -0.006 0.000 0.206 42 K C 2.086 178.637 176.600 -0.082 0.000 1.050 42 K CA 1.307 57.542 56.287 -0.086 0.000 0.935 42 K CB -0.362 32.090 32.500 -0.081 0.000 0.715 42 K HN 0.322 nan 8.250 nan 0.000 0.439 43 V N 1.428 121.282 119.914 -0.100 0.000 2.343 43 V HA -0.260 3.857 4.120 -0.006 0.000 0.247 43 V C 2.348 178.384 176.094 -0.098 0.000 1.051 43 V CA 2.020 64.271 62.300 -0.081 0.000 1.036 43 V CB -0.656 31.121 31.823 -0.077 0.000 0.654 43 V HN 0.357 nan 8.190 nan 0.000 0.451 44 A N 0.015 122.722 122.820 -0.189 0.000 1.883 44 A HA -0.197 4.119 4.320 -0.006 0.000 0.217 44 A C 2.185 179.723 177.584 -0.077 0.000 1.186 44 A CA 2.050 53.889 52.037 -0.330 0.000 0.624 44 A CB -0.564 18.030 19.000 -0.678 0.000 0.822 44 A HN 0.500 nan 8.150 nan 0.000 0.444 45 I N -0.157 120.382 120.570 -0.052 0.000 2.226 45 I HA -0.240 3.927 4.170 -0.006 0.000 0.245 45 I C 1.814 177.925 176.117 -0.010 0.000 1.100 45 I CA 1.482 62.786 61.300 0.007 0.000 1.374 45 I CB -0.488 37.516 38.000 0.007 0.000 1.057 45 I HN 0.261 nan 8.210 nan 0.000 0.413 46 D N 0.409 120.795 120.400 -0.024 0.000 2.144 46 D HA -0.142 4.494 4.640 -0.006 0.000 0.199 46 D C 2.183 178.469 176.300 -0.024 0.000 0.984 46 D CA 1.492 55.482 54.000 -0.016 0.000 0.834 46 D CB -0.325 40.466 40.800 -0.015 0.000 0.955 46 D HN 0.271 nan 8.370 nan 0.000 0.465 47 T N -1.123 113.406 114.554 -0.043 0.000 2.867 47 T HA 0.113 4.459 4.350 -0.006 0.000 0.268 47 T C 1.572 176.087 174.700 -0.309 0.000 1.057 47 T CA 1.488 63.537 62.100 -0.086 0.000 1.136 47 T CB 0.174 69.032 68.868 -0.016 0.000 0.874 47 T HN 0.383 nan 8.240 nan 0.000 0.466 48 G N -0.716 107.879 108.800 -0.342 0.000 2.425 48 G HA2 -0.120 3.837 3.960 -0.006 0.000 0.177 48 G HA3 -0.120 3.837 3.960 -0.006 0.000 0.177 48 G C -0.134 174.565 174.900 -0.335 0.000 0.999 48 G CA -0.787 44.078 45.100 -0.391 0.000 0.723 48 G HN 0.412 nan 8.290 nan 0.000 0.491 49 Y N 1.121 121.122 120.300 -0.499 0.000 2.597 49 Y HA 0.528 5.075 4.550 -0.006 0.000 0.336 49 Y C 1.675 177.637 175.900 0.105 0.000 1.216 49 Y CA 0.242 58.310 58.100 -0.053 0.000 1.463 49 Y CB 0.661 39.110 38.460 -0.018 0.000 1.303 49 Y HN -0.019 nan 8.280 nan 0.000 0.576 50 R N 1.201 121.943 120.500 0.403 0.000 2.566 50 R HA 0.094 4.430 4.340 -0.006 0.000 0.388 50 R C -0.894 175.648 176.300 0.403 0.000 0.989 50 R CA -0.138 56.145 56.100 0.305 0.000 1.164 50 R CB 0.025 30.442 30.300 0.195 0.000 1.459 50 R HN 0.804 nan 8.270 nan 0.000 0.553 51 H N -0.249 119.027 119.070 0.342 0.000 2.759 51 H HA 0.548 5.100 4.556 -0.006 0.000 0.354 51 H C -1.106 174.434 175.328 0.353 0.000 1.074 51 H CA -0.623 55.640 56.048 0.358 0.000 1.226 51 H CB 1.415 31.328 29.762 0.252 0.000 1.648 51 H HN -0.102 nan 8.280 nan 0.000 0.529 52 I N 4.127 125.080 120.570 0.639 0.000 2.498 52 I HA 0.140 4.307 4.170 -0.006 0.000 0.290 52 I C -0.968 175.396 176.117 0.412 0.000 1.032 52 I CA -0.609 60.942 61.300 0.417 0.000 1.073 52 I CB 2.158 40.409 38.000 0.419 0.000 1.251 52 I HN 0.617 nan 8.210 nan 0.000 0.426 53 D N 4.212 124.757 120.400 0.240 0.000 2.256 53 D HA 0.715 5.352 4.640 -0.006 0.000 0.240 53 D C -0.158 176.298 176.300 0.259 0.000 1.062 53 D CA -0.101 54.008 54.000 0.181 0.000 0.832 53 D CB 1.460 42.361 40.800 0.169 0.000 1.135 53 D HN 0.706 nan 8.370 nan 0.000 0.484 54 G N 1.370 110.263 108.800 0.155 0.000 2.921 54 G HA2 0.830 4.786 3.960 -0.006 0.000 0.291 54 G HA3 0.830 4.786 3.960 -0.006 0.000 0.291 54 G C -1.587 173.276 174.900 -0.062 0.000 1.370 54 G CA -0.519 44.766 45.100 0.308 0.000 0.847 54 G HN 0.776 nan 8.290 nan 0.000 0.532 55 A N -1.899 120.753 122.820 -0.280 0.000 2.565 55 A HA 0.526 4.843 4.320 -0.006 0.000 0.298 55 A C -0.182 177.275 177.584 -0.211 0.000 1.062 55 A CA -0.321 51.443 52.037 -0.456 0.000 0.723 55 A CB 0.520 18.800 19.000 -1.201 0.000 1.282 55 A HN 1.412 nan 8.150 nan 0.000 0.400 56 Y N 2.861 123.115 120.300 -0.077 0.000 2.193 56 Y HA -0.230 4.316 4.550 -0.006 0.000 0.285 56 Y C 1.936 177.824 175.900 -0.020 0.000 1.166 56 Y CA 2.815 60.919 58.100 0.007 0.000 1.181 56 Y CB -0.089 38.405 38.460 0.057 0.000 0.976 56 Y HN 0.694 nan 8.280 nan 0.000 0.520 57 I N -2.945 117.575 120.570 -0.084 0.000 3.176 57 I HA -0.195 3.971 4.170 -0.006 0.000 0.275 57 I C 0.965 177.092 176.117 0.017 0.000 1.298 57 I CA 0.883 62.096 61.300 -0.145 0.000 1.445 57 I CB -0.751 37.059 38.000 -0.317 0.000 1.075 57 I HN 0.044 nan 8.210 nan 0.000 0.482 58 Y N 1.809 122.082 120.300 -0.046 0.000 2.583 58 Y HA 0.077 4.624 4.550 -0.005 0.000 0.293 58 Y C 1.503 177.387 175.900 -0.027 0.000 1.157 58 Y CA -0.309 57.808 58.100 0.028 0.000 1.315 58 Y CB -0.828 37.684 38.460 0.087 0.000 1.021 58 Y HN 0.457 nan 8.280 nan 0.000 0.536 59 Q N -0.415 119.396 119.800 0.018 0.000 2.362 59 Q HA -0.272 4.065 4.340 -0.006 0.000 0.220 59 Q C 0.029 176.062 176.000 0.055 0.000 0.713 59 Q CA 1.022 56.803 55.803 -0.037 0.000 1.345 59 Q CB -1.819 26.925 28.738 0.011 0.000 1.570 59 Q HN 0.656 nan 8.270 nan 0.000 0.701 60 N N -1.044 117.673 118.700 0.027 0.000 2.240 60 N HA 0.100 4.836 4.740 -0.006 0.000 0.240 60 N C 0.665 176.048 175.510 -0.211 0.000 1.277 60 N CA 0.234 53.195 53.050 -0.148 0.000 0.873 60 N CB 0.244 38.701 38.487 -0.050 0.000 1.222 60 N HN 0.260 nan 8.380 nan 0.000 0.507 61 E N 0.708 120.886 120.200 -0.037 0.000 2.204 61 E HA -0.259 4.087 4.350 -0.006 0.000 0.195 61 E C 1.169 177.727 176.600 -0.069 0.000 0.990 61 E CA 1.419 57.819 56.400 0.001 0.000 0.821 61 E CB -0.126 29.641 29.700 0.112 0.000 0.750 61 E HN 0.791 nan 8.360 nan 0.000 0.477 62 H N -1.060 117.993 119.070 -0.028 0.000 2.423 62 H HA 0.062 4.615 4.556 -0.005 0.000 0.297 62 H C 1.714 177.005 175.328 -0.061 0.000 1.075 62 H CA 1.117 57.140 56.048 -0.042 0.000 1.342 62 H CB -0.161 29.587 29.762 -0.024 0.000 1.395 62 H HN 0.178 nan 8.280 nan 0.000 0.530 63 E N 0.824 120.655 120.200 -0.614 0.000 2.150 63 E HA -0.094 4.252 4.350 -0.006 0.000 0.193 63 E C 2.246 178.715 176.600 -0.220 0.000 0.985 63 E CA 1.041 57.218 56.400 -0.372 0.000 0.814 63 E CB 0.130 29.577 29.700 -0.422 0.000 0.752 63 E HN 0.368 nan 8.360 nan 0.000 0.466 64 V N 0.785 120.581 119.914 -0.197 0.000 2.358 64 V HA -0.189 3.927 4.120 -0.006 0.000 0.246 64 V C 2.369 178.353 176.094 -0.183 0.000 1.047 64 V CA 2.003 64.213 62.300 -0.151 0.000 1.035 64 V CB -0.906 30.840 31.823 -0.128 0.000 0.658 64 V HN 0.382 nan 8.190 nan 0.000 0.452 65 G N -0.579 108.098 108.800 -0.204 0.000 2.418 65 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.217 65 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.217 65 G C 1.443 176.273 174.900 -0.116 0.000 1.158 65 G CA 0.899 45.891 45.100 -0.180 0.000 0.771 65 G HN 0.567 nan 8.290 nan 0.000 0.545 66 E N 0.516 120.662 120.200 -0.091 0.000 2.058 66 E HA -0.093 4.254 4.350 -0.006 0.000 0.194 66 E C 2.931 179.487 176.600 -0.074 0.000 0.997 66 E CA 0.983 57.343 56.400 -0.067 0.000 0.801 66 E CB -0.214 29.454 29.700 -0.054 0.000 0.746 66 E HN 0.412 nan 8.360 nan 0.000 0.450 67 A N 1.043 123.808 122.820 -0.092 0.000 1.877 67 A HA -0.170 4.147 4.320 -0.006 0.000 0.216 67 A C 2.200 179.745 177.584 -0.066 0.000 1.186 67 A CA 1.132 53.119 52.037 -0.083 0.000 0.620 67 A CB -0.599 18.341 19.000 -0.100 0.000 0.822 67 A HN 0.140 nan 8.150 nan 0.000 0.443 68 I N -0.916 119.611 120.570 -0.073 0.000 2.179 68 I HA -0.277 3.889 4.170 -0.006 0.000 0.242 68 I C 2.788 178.871 176.117 -0.055 0.000 1.088 68 I CA 1.507 62.773 61.300 -0.057 0.000 1.357 68 I CB -0.372 37.579 38.000 -0.082 0.000 1.051 68 I HN 0.288 nan 8.210 nan 0.000 0.409 69 R N 0.363 120.822 120.500 -0.068 0.000 2.120 69 R HA -0.203 4.133 4.340 -0.006 0.000 0.234 69 R C 2.210 178.485 176.300 -0.041 0.000 1.123 69 R CA 1.417 57.484 56.100 -0.056 0.000 0.975 69 R CB -0.283 29.982 30.300 -0.059 0.000 0.866 69 R HN 0.448 nan 8.270 nan 0.000 0.446 70 E N 0.831 121.006 120.200 -0.042 0.000 2.072 70 E HA -0.159 4.187 4.350 -0.006 0.000 0.191 70 E C 1.461 178.045 176.600 -0.028 0.000 0.985 70 E CA 0.963 57.342 56.400 -0.034 0.000 0.801 70 E CB 0.285 29.962 29.700 -0.039 0.000 0.750 70 E HN 0.008 nan 8.360 nan 0.000 0.452 71 K N 0.365 120.749 120.400 -0.028 0.000 2.217 71 K HA -0.040 4.277 4.320 -0.006 0.000 0.202 71 K C 2.050 178.644 176.600 -0.011 0.000 1.051 71 K CA 0.635 56.911 56.287 -0.018 0.000 0.952 71 K CB -0.067 32.425 32.500 -0.014 0.000 0.736 71 K HN 0.343 nan 8.250 nan 0.000 0.453 72 I N 0.604 121.165 120.570 -0.015 0.000 2.406 72 I HA -0.185 3.982 4.170 -0.006 0.000 0.249 72 I C 2.312 178.423 176.117 -0.010 0.000 1.122 72 I CA 0.771 62.065 61.300 -0.010 0.000 1.431 72 I CB -0.275 37.715 38.000 -0.017 0.000 1.087 72 I HN -0.007 nan 8.210 nan 0.000 0.424 73 A N 1.385 124.196 122.820 -0.015 0.000 1.902 73 A HA -0.223 4.093 4.320 -0.006 0.000 0.217 73 A C 2.081 179.659 177.584 -0.010 0.000 1.181 73 A CA 1.784 53.813 52.037 -0.013 0.000 0.623 73 A CB -0.694 18.296 19.000 -0.017 0.000 0.818 73 A HN 0.640 nan 8.150 nan 0.000 0.443 74 E N -1.061 119.133 120.200 -0.010 0.000 2.511 74 E HA 0.290 4.637 4.350 -0.006 0.000 0.196 74 E C 1.033 177.631 176.600 -0.003 0.000 1.066 74 E CA 0.471 56.867 56.400 -0.007 0.000 0.871 74 E CB -0.565 29.129 29.700 -0.009 0.000 0.863 74 E HN 0.780 nan 8.360 nan 0.000 0.520 75 G N 2.029 110.828 108.800 -0.002 0.000 2.155 75 G HA2 -0.411 3.545 3.960 -0.006 0.000 0.257 75 G HA3 -0.411 3.545 3.960 -0.006 0.000 0.257 75 G C 0.975 175.877 174.900 0.005 0.000 0.983 75 G CA 0.683 45.784 45.100 0.002 0.000 0.676 75 G HN 0.333 nan 8.290 nan 0.000 0.528 76 K N 0.290 120.693 120.400 0.004 0.000 2.097 76 K HA 0.240 4.556 4.320 -0.006 0.000 0.206 76 K C 1.296 177.904 176.600 0.014 0.000 1.049 76 K CA 2.155 58.446 56.287 0.007 0.000 0.933 76 K CB -0.063 32.440 32.500 0.004 0.000 0.717 76 K HN 1.390 nan 8.250 nan 0.000 0.442 77 V N -2.971 116.951 119.914 0.014 0.000 3.206 77 V HA 0.580 4.696 4.120 -0.006 0.000 0.305 77 V C -0.970 175.135 176.094 0.019 0.000 1.257 77 V CA -1.375 60.938 62.300 0.022 0.000 1.057 77 V CB 1.902 33.744 31.823 0.032 0.000 1.075 77 V HN 0.021 nan 8.190 nan 0.000 0.443 78 R N -0.044 120.472 120.500 0.026 0.000 2.758 78 R HA 0.596 4.933 4.340 -0.006 0.000 0.265 78 R C 0.938 177.258 176.300 0.033 0.000 1.016 78 R CA -0.874 55.241 56.100 0.026 0.000 1.040 78 R CB 1.222 31.539 30.300 0.029 0.000 1.152 78 R HN 0.844 nan 8.270 nan 0.000 0.503 79 R N 1.454 121.972 120.500 0.030 0.000 2.105 79 R HA -0.173 4.163 4.340 -0.006 0.000 0.239 79 R C 0.937 177.283 176.300 0.076 0.000 1.135 79 R CA 1.990 58.106 56.100 0.027 0.000 0.967 79 R CB -0.150 30.161 30.300 0.018 0.000 0.861 79 R HN 0.636 nan 8.270 nan 0.000 0.442 80 E N 0.356 120.615 120.200 0.098 0.000 2.338 80 E HA -0.114 4.232 4.350 -0.006 0.000 0.197 80 E C 1.008 177.671 176.600 0.104 0.000 1.007 80 E CA 1.290 57.761 56.400 0.118 0.000 0.849 80 E CB -0.075 29.676 29.700 0.084 0.000 0.774 80 E HN 0.453 nan 8.360 nan 0.000 0.506 81 D N -0.128 120.323 120.400 0.085 0.000 2.333 81 D HA 0.001 4.638 4.640 -0.006 0.000 0.208 81 D C 0.282 176.654 176.300 0.120 0.000 0.984 81 D CA 0.374 54.424 54.000 0.083 0.000 0.873 81 D CB 0.459 41.294 40.800 0.059 0.000 0.935 81 D HN 0.133 nan 8.370 nan 0.000 0.521 82 I N 0.792 121.439 120.570 0.129 0.000 2.392 82 I HA 0.232 4.399 4.170 -0.006 0.000 0.295 82 I C -0.417 175.837 176.117 0.228 0.000 0.985 82 I CA -0.823 60.580 61.300 0.172 0.000 1.221 82 I CB 1.093 39.161 38.000 0.114 0.000 1.366 82 I HN -0.232 nan 8.210 nan 0.000 0.467 83 F N 7.764 127.793 119.950 0.133 0.000 2.403 83 F HA 0.374 4.898 4.527 -0.004 0.000 0.355 83 F C -1.007 174.902 175.800 0.181 0.000 1.119 83 F CA -0.719 57.337 58.000 0.094 0.000 1.007 83 F CB 0.809 39.787 39.000 -0.037 0.000 1.194 83 F HN 0.344 nan 8.300 nan 0.000 0.443 84 Y N 6.561 126.805 120.300 -0.093 0.000 2.352 84 Y HA 0.521 5.068 4.550 -0.005 0.000 0.339 84 Y C -1.026 174.852 175.900 -0.037 0.000 0.992 84 Y CA -1.389 56.736 58.100 0.043 0.000 1.100 84 Y CB 1.095 39.544 38.460 -0.018 0.000 1.192 84 Y HN 0.735 nan 8.280 nan 0.000 0.458 85 C N 6.257 125.127 119.300 -0.717 0.000 2.303 85 C HA 0.937 5.394 4.460 -0.006 0.000 0.326 85 C C 0.422 174.912 174.990 -0.834 0.000 1.285 85 C CA 0.136 58.867 59.018 -0.478 0.000 1.675 85 C CB -0.789 26.971 27.740 0.034 0.000 2.289 85 C HN 1.097 nan 8.230 nan 0.000 0.512 86 G N 4.313 112.933 108.800 -0.301 0.000 2.644 86 G HA2 0.738 4.694 3.960 -0.006 0.000 0.307 86 G HA3 0.738 4.694 3.960 -0.006 0.000 0.307 86 G C -1.673 173.283 174.900 0.093 0.000 1.250 86 G CA -0.566 44.564 45.100 0.051 0.000 0.996 86 G HN 0.815 nan 8.290 nan 0.000 0.489 87 K N -0.331 120.099 120.400 0.049 0.000 2.464 87 K HA 0.394 4.710 4.320 -0.006 0.000 0.253 87 K C -1.657 174.827 176.600 -0.193 0.000 0.933 87 K CA -0.881 55.291 56.287 -0.192 0.000 0.801 87 K CB 2.949 35.394 32.500 -0.092 0.000 1.271 87 K HN 0.295 nan 8.250 nan 0.000 0.430 88 L N 3.489 124.458 121.223 -0.423 0.000 2.268 88 L HA 0.279 4.615 4.340 -0.006 0.000 0.289 88 L C -0.374 176.542 176.870 0.077 0.000 1.064 88 L CA -0.185 54.555 54.840 -0.167 0.000 0.824 88 L CB 0.256 42.129 42.059 -0.310 0.000 1.202 88 L HN 0.642 nan 8.230 nan 0.000 0.433 89 W N 5.035 126.313 121.300 -0.036 0.000 2.126 89 W HA 0.219 4.874 4.660 -0.007 0.000 0.346 89 W C 0.993 177.448 176.519 -0.107 0.000 1.279 89 W CA -0.218 57.088 57.345 -0.065 0.000 1.259 89 W CB 1.271 30.710 29.460 -0.035 0.000 1.133 89 W HN 0.799 nan 8.180 nan 0.000 0.592 90 A N 1.605 123.408 122.820 -1.696 0.000 1.958 90 A HA -0.305 4.011 4.320 -0.006 0.000 0.221 90 A C 1.814 178.768 177.584 -1.052 0.000 1.178 90 A CA 2.786 53.696 52.037 -1.878 0.000 0.642 90 A CB -1.464 15.726 19.000 -3.017 0.000 0.816 90 A HN 0.727 nan 8.150 nan 0.000 0.453 91 T N -2.972 111.227 114.554 -0.591 0.000 3.160 91 T HA 0.060 4.407 4.350 -0.006 0.000 0.257 91 T C 0.656 175.340 174.700 -0.028 0.000 1.147 91 T CA 0.831 62.884 62.100 -0.078 0.000 1.064 91 T CB -0.415 68.583 68.868 0.215 0.000 0.949 91 T HN 0.540 nan 8.240 nan 0.000 0.526 92 N N 0.453 119.131 118.700 -0.036 0.000 2.433 92 N HA 0.142 4.878 4.740 -0.006 0.000 0.270 92 N C 0.186 175.748 175.510 0.087 0.000 1.354 92 N CA -0.215 52.861 53.050 0.042 0.000 0.889 92 N CB 0.353 38.895 38.487 0.090 0.000 1.285 92 N HN 0.546 nan 8.380 nan 0.000 0.503 93 H N -0.161 118.816 119.070 -0.156 0.000 2.535 93 H HA 0.102 4.654 4.556 -0.006 0.000 0.273 93 H C 0.561 175.821 175.328 -0.114 0.000 0.983 93 H CA 0.087 56.053 56.048 -0.136 0.000 1.238 93 H CB 0.918 30.582 29.762 -0.163 0.000 1.412 93 H HN -0.058 nan 8.280 nan 0.000 0.562 94 V N 3.321 123.207 119.914 -0.045 0.000 2.557 94 V HA -0.094 4.023 4.120 -0.006 0.000 0.301 94 V C -1.261 174.827 176.094 -0.009 0.000 1.026 94 V CA -0.498 61.765 62.300 -0.061 0.000 1.137 94 V CB 1.061 32.827 31.823 -0.094 0.000 0.917 94 V HN 0.199 nan 8.190 nan 0.000 0.484 95 P HA -0.211 nan 4.420 nan 0.000 0.217 95 P C 1.351 178.652 177.300 0.001 0.000 1.162 95 P CA 1.338 64.442 63.100 0.006 0.000 0.901 95 P CB 0.208 31.920 31.700 0.019 0.000 0.793 96 E N -1.704 118.499 120.200 0.006 0.000 2.333 96 E HA -0.113 4.233 4.350 -0.006 0.000 0.198 96 E C 1.829 178.429 176.600 -0.001 0.000 1.007 96 E CA 1.068 57.470 56.400 0.003 0.000 0.845 96 E CB -0.818 28.888 29.700 0.009 0.000 0.766 96 E HN 0.365 nan 8.360 nan 0.000 0.507 97 M N -0.816 118.784 119.600 0.000 0.000 2.514 97 M HA -0.010 4.466 4.480 -0.006 0.000 0.258 97 M C 1.705 178.010 176.300 0.010 0.000 1.119 97 M CA 0.225 55.527 55.300 0.002 0.000 1.111 97 M CB 0.370 32.972 32.600 0.003 0.000 1.390 97 M HN -0.008 nan 8.290 nan 0.000 0.475 98 V N 0.762 120.683 119.914 0.012 0.000 2.255 98 V HA -0.312 3.804 4.120 -0.006 0.000 0.247 98 V C 2.393 178.504 176.094 0.028 0.000 1.051 98 V CA 2.222 64.542 62.300 0.034 0.000 1.018 98 V CB -0.797 31.032 31.823 0.011 0.000 0.641 98 V HN 0.494 nan 8.190 nan 0.000 0.445 99 R N 0.471 120.964 120.500 -0.011 0.000 2.073 99 R HA -0.142 4.194 4.340 -0.006 0.000 0.234 99 R C -0.022 176.248 176.300 -0.051 0.000 1.134 99 R CA 1.949 58.024 56.100 -0.042 0.000 0.952 99 R CB -1.327 28.947 30.300 -0.045 0.000 0.850 99 R HN 0.422 nan 8.270 nan 0.000 0.433 100 P HA -0.082 nan 4.420 nan 0.000 0.216 100 P C 0.782 178.045 177.300 -0.061 0.000 1.150 100 P CA 1.631 64.704 63.100 -0.045 0.000 0.837 100 P CB 0.005 31.687 31.700 -0.030 0.000 0.786 101 T N -0.256 114.277 114.554 -0.036 0.000 2.777 101 T HA -0.119 4.227 4.350 -0.006 0.000 0.266 101 T C 1.640 176.304 174.700 -0.058 0.000 1.040 101 T CA 0.900 62.978 62.100 -0.037 0.000 1.141 101 T CB -0.852 68.047 68.868 0.051 0.000 0.868 101 T HN 0.010 nan 8.240 nan 0.000 0.444 102 L N 1.566 122.735 121.223 -0.090 0.000 2.056 102 L HA 0.011 4.347 4.340 -0.006 0.000 0.207 102 L C 2.212 178.948 176.870 -0.224 0.000 1.078 102 L CA 1.764 56.413 54.840 -0.319 0.000 0.749 102 L CB -0.712 41.038 42.059 -0.515 0.000 0.901 102 L HN 0.235 nan 8.230 nan 0.000 0.433 103 E N -0.612 119.497 120.200 -0.152 0.000 2.160 103 E HA -0.276 4.071 4.350 -0.006 0.000 0.195 103 E C 2.262 178.800 176.600 -0.105 0.000 0.991 103 E CA 1.154 57.486 56.400 -0.115 0.000 0.810 103 E CB -0.226 29.423 29.700 -0.084 0.000 0.742 103 E HN 0.465 nan 8.360 nan 0.000 0.466 104 R N 0.530 120.956 120.500 -0.123 0.000 2.081 104 R HA -0.122 4.215 4.340 -0.006 0.000 0.235 104 R C 2.141 178.376 176.300 -0.109 0.000 1.131 104 R CA 1.712 57.727 56.100 -0.141 0.000 0.960 104 R CB -0.223 29.925 30.300 -0.252 0.000 0.856 104 R HN 0.041 nan 8.270 nan 0.000 0.436 105 T N 1.372 115.862 114.554 -0.105 0.000 2.788 105 T HA -0.052 4.295 4.350 -0.006 0.000 0.268 105 T C 1.710 176.394 174.700 -0.026 0.000 1.044 105 T CA 1.150 63.251 62.100 0.001 0.000 1.139 105 T CB -0.036 68.862 68.868 0.050 0.000 0.867 105 T HN 0.189 nan 8.240 nan 0.000 0.454 106 L N 0.185 121.360 121.223 -0.079 0.000 2.141 106 L HA -0.026 4.311 4.340 -0.006 0.000 0.209 106 L C 2.860 179.693 176.870 -0.062 0.000 1.094 106 L CA 1.188 55.977 54.840 -0.085 0.000 0.763 106 L CB -0.426 41.576 42.059 -0.096 0.000 0.908 106 L HN 0.151 nan 8.230 nan 0.000 0.437 107 R N -0.484 119.988 120.500 -0.046 0.000 2.066 107 R HA -0.107 4.229 4.340 -0.006 0.000 0.232 107 R C 2.284 178.580 176.300 -0.006 0.000 1.131 107 R CA 1.159 57.242 56.100 -0.028 0.000 0.955 107 R CB -0.473 29.813 30.300 -0.024 0.000 0.851 107 R HN 0.164 nan 8.270 nan 0.000 0.432 108 V N 1.632 121.562 119.914 0.026 0.000 2.332 108 V HA -0.235 3.881 4.120 -0.006 0.000 0.248 108 V C 2.237 178.348 176.094 0.029 0.000 1.055 108 V CA 1.698 64.044 62.300 0.076 0.000 1.038 108 V CB -0.350 31.585 31.823 0.188 0.000 0.651 108 V HN 0.292 nan 8.190 nan 0.000 0.450 109 L N -1.256 119.945 121.223 -0.036 0.000 2.313 109 L HA -0.002 4.335 4.340 -0.006 0.000 0.214 109 L C 1.246 178.056 176.870 -0.101 0.000 1.119 109 L CA 0.614 55.385 54.840 -0.115 0.000 0.809 109 L CB -0.354 41.578 42.059 -0.210 0.000 0.933 109 L HN 0.398 nan 8.230 nan 0.000 0.449 110 Q N 0.236 119.992 119.800 -0.073 0.000 2.478 110 Q HA -0.174 4.162 4.340 -0.006 0.000 0.286 110 Q C -0.772 175.174 176.000 -0.090 0.000 1.299 110 Q CA 0.372 56.136 55.803 -0.065 0.000 0.826 110 Q CB -1.571 27.137 28.738 -0.050 0.000 1.199 110 Q HN 0.428 nan 8.270 nan 0.000 0.451 111 L N -0.972 120.180 121.223 -0.118 0.000 2.333 111 L HA 0.377 4.713 4.340 -0.006 0.000 0.263 111 L C 0.878 177.671 176.870 -0.129 0.000 1.014 111 L CA -0.967 53.777 54.840 -0.160 0.000 0.820 111 L CB 1.303 43.212 42.059 -0.251 0.000 1.352 111 L HN -0.038 nan 8.230 nan 0.000 0.421 112 D N 0.022 120.356 120.400 -0.111 0.000 2.323 112 D HA 0.024 4.660 4.640 -0.006 0.000 0.209 112 D C -0.597 175.753 176.300 0.084 0.000 0.973 112 D CA 1.262 55.267 54.000 0.009 0.000 0.874 112 D CB 0.350 41.215 40.800 0.108 0.000 0.930 112 D HN 0.421 nan 8.370 nan 0.000 0.521 113 Y N -1.869 118.384 120.300 -0.077 0.000 2.677 113 Y HA 0.446 4.991 4.550 -0.008 0.000 0.334 113 Y C -1.069 174.784 175.900 -0.078 0.000 1.196 113 Y CA -1.703 56.340 58.100 -0.095 0.000 1.059 113 Y CB 0.781 39.184 38.460 -0.095 0.000 1.315 113 Y HN -0.238 nan 8.280 nan 0.000 0.455 114 V N -1.292 118.643 119.914 0.036 0.000 2.769 114 V HA 0.498 4.614 4.120 -0.006 0.000 0.312 114 V C -0.068 176.064 176.094 0.064 0.000 1.058 114 V CA -0.475 61.830 62.300 0.008 0.000 0.952 114 V CB 2.040 33.904 31.823 0.068 0.000 1.019 114 V HN 1.002 nan 8.190 nan 0.000 0.445 115 D N 0.923 121.232 120.400 -0.152 0.000 2.194 115 D HA 0.100 4.737 4.640 -0.006 0.000 0.204 115 D C 0.078 176.114 176.300 -0.441 0.000 0.964 115 D CA 1.388 55.145 54.000 -0.406 0.000 0.846 115 D CB 0.710 40.867 40.800 -1.073 0.000 0.962 115 D HN 0.412 nan 8.370 nan 0.000 0.490 116 L N 0.008 121.022 121.223 -0.347 0.000 2.464 116 L HA 0.348 4.685 4.340 -0.006 0.000 0.266 116 L C -2.005 174.900 176.870 0.060 0.000 0.965 116 L CA -0.916 53.870 54.840 -0.088 0.000 0.833 116 L CB 2.208 44.294 42.059 0.046 0.000 1.296 116 L HN -0.228 nan 8.230 nan 0.000 0.405 117 Y N 5.824 126.079 120.300 -0.074 0.000 2.361 117 Y HA 0.759 5.307 4.550 -0.003 0.000 0.337 117 Y C -0.696 175.182 175.900 -0.037 0.000 0.965 117 Y CA -1.296 56.766 58.100 -0.062 0.000 1.091 117 Y CB 1.498 39.912 38.460 -0.077 0.000 1.182 117 Y HN 0.611 nan 8.280 nan 0.000 0.450 118 I N 3.689 124.084 120.570 -0.292 0.000 2.828 118 I HA 0.580 4.747 4.170 -0.006 0.000 0.302 118 I C -1.052 174.883 176.117 -0.302 0.000 1.101 118 I CA -1.207 59.969 61.300 -0.207 0.000 1.031 118 I CB 2.507 40.465 38.000 -0.070 0.000 1.231 118 I HN 0.464 nan 8.210 nan 0.000 0.427 119 I N 3.481 123.943 120.570 -0.180 0.000 2.505 119 I HA 0.040 4.206 4.170 -0.006 0.000 0.287 119 I C 1.333 177.448 176.117 -0.003 0.000 1.104 119 I CA 0.375 61.605 61.300 -0.117 0.000 1.387 119 I CB 0.863 38.846 38.000 -0.029 0.000 1.404 119 I HN 0.851 nan 8.210 nan 0.000 0.528 120 E N 5.291 125.509 120.200 0.031 0.000 2.077 120 E HA -0.138 4.209 4.350 -0.006 0.000 0.193 120 E C 0.133 176.819 176.600 0.145 0.000 0.989 120 E CA 1.022 57.494 56.400 0.120 0.000 0.800 120 E CB 0.423 30.285 29.700 0.271 0.000 0.746 120 E HN 0.575 nan 8.360 nan 0.000 0.452 121 V N -4.305 115.638 119.914 0.048 0.000 3.087 121 V HA 0.330 4.446 4.120 -0.006 0.000 0.306 121 V C -2.437 173.620 176.094 -0.063 0.000 1.187 121 V CA -1.502 60.755 62.300 -0.071 0.000 0.999 121 V CB 1.868 33.449 31.823 -0.403 0.000 1.049 121 V HN -0.136 nan 8.190 nan 0.000 0.431 122 P HA 0.116 nan 4.420 nan 0.000 0.241 122 P C 0.379 177.449 177.300 -0.384 0.000 1.191 122 P CA 0.484 63.287 63.100 -0.494 0.000 0.771 122 P CB 0.246 31.306 31.700 -1.067 0.000 0.929 123 M N 0.492 119.693 119.600 -0.665 0.000 2.146 123 M HA 0.427 4.904 4.480 -0.006 0.000 0.357 123 M C 0.320 175.951 176.300 -1.114 0.000 1.261 123 M CA -0.612 54.027 55.300 -1.102 0.000 1.106 123 M CB 1.476 33.100 32.600 -1.627 0.000 1.612 123 M HN -0.154 nan 8.290 nan 0.000 0.470 124 A N 5.003 127.485 122.820 -0.563 0.000 2.301 124 A HA 0.745 5.061 4.320 -0.006 0.000 0.298 124 A C -0.880 176.727 177.584 0.038 0.000 1.185 124 A CA -0.391 51.336 52.037 -0.517 0.000 0.830 124 A CB 0.329 19.317 19.000 -0.020 0.000 1.112 124 A HN 0.848 nan 8.150 nan 0.000 0.508 125 F N 0.839 120.588 119.950 -0.335 0.000 2.541 125 F HA 0.398 4.921 4.527 -0.006 0.000 0.331 125 F C 0.824 176.657 175.800 0.054 0.000 1.057 125 F CA -1.204 56.774 58.000 -0.037 0.000 0.975 125 F CB 1.645 40.578 39.000 -0.112 0.000 1.246 125 F HN 0.541 nan 8.300 nan 0.000 0.484 126 K N 2.578 123.193 120.400 0.358 0.000 2.451 126 K HA 0.156 4.472 4.320 -0.006 0.000 0.280 126 K C -2.544 174.171 176.600 0.191 0.000 1.020 126 K CA -1.255 55.191 56.287 0.265 0.000 1.008 126 K CB 0.596 33.224 32.500 0.214 0.000 0.917 126 K HN 0.104 nan 8.250 nan 0.000 0.478 127 P HA 0.120 nan 4.420 nan 0.000 0.267 127 P C -0.696 176.675 177.300 0.120 0.000 1.200 127 P CA 0.037 63.191 63.100 0.090 0.000 0.772 127 P CB 0.947 32.674 31.700 0.045 0.000 0.855 128 G N 1.299 110.173 108.800 0.124 0.000 2.347 128 G HA2 0.018 3.975 3.960 -0.006 0.000 0.303 128 G HA3 0.018 3.975 3.960 -0.006 0.000 0.303 128 G C -0.166 174.819 174.900 0.141 0.000 1.481 128 G CA -0.569 44.605 45.100 0.123 0.000 0.914 128 G HN 0.278 nan 8.290 nan 0.000 0.638 129 D N -0.319 120.154 120.400 0.122 0.000 2.149 129 D HA -0.036 4.600 4.640 -0.006 0.000 0.198 129 D C 1.201 177.589 176.300 0.146 0.000 0.990 129 D CA 1.448 55.525 54.000 0.129 0.000 0.839 129 D CB 0.221 41.083 40.800 0.103 0.000 0.948 129 D HN 0.524 nan 8.370 nan 0.000 0.460 130 E N 0.896 121.186 120.200 0.151 0.000 2.265 130 E HA 0.016 4.362 4.350 -0.006 0.000 0.272 130 E C 1.359 178.098 176.600 0.232 0.000 1.067 130 E CA -0.117 56.383 56.400 0.166 0.000 0.900 130 E CB 0.232 30.034 29.700 0.171 0.000 1.017 130 E HN 0.296 nan 8.360 nan 0.000 0.431 131 I N 1.875 122.526 120.570 0.136 0.000 2.676 131 I HA -0.028 4.138 4.170 -0.006 0.000 0.259 131 I C 0.034 176.450 176.117 0.499 0.000 1.194 131 I CA 0.708 62.113 61.300 0.176 0.000 1.473 131 I CB -0.121 37.628 38.000 -0.418 0.000 1.096 131 I HN 0.366 nan 8.210 nan 0.000 0.443 132 Y N 3.907 124.604 120.300 0.661 0.000 2.747 132 Y HA 0.468 5.015 4.550 -0.005 0.000 0.362 132 Y C -2.322 173.922 175.900 0.572 0.000 1.026 132 Y CA -2.790 55.837 58.100 0.879 0.000 1.135 132 Y CB 0.397 39.392 38.460 0.892 0.000 1.175 132 Y HN 0.014 nan 8.280 nan 0.000 0.643 133 P HA 0.132 nan 4.420 nan 0.000 0.270 133 P C -0.533 176.823 177.300 0.094 0.000 1.242 133 P CA 0.189 63.453 63.100 0.274 0.000 0.768 133 P CB 0.879 32.730 31.700 0.252 0.000 0.820 134 R N 2.215 122.668 120.500 -0.078 0.000 2.673 134 R HA 0.284 4.620 4.340 -0.006 0.000 0.281 134 R C 0.068 176.275 176.300 -0.155 0.000 0.991 134 R CA -0.763 55.173 56.100 -0.274 0.000 0.896 134 R CB 1.671 31.631 30.300 -0.566 0.000 1.201 134 R HN 0.461 nan 8.270 nan 0.000 0.457 135 D N 0.671 120.981 120.400 -0.149 0.000 2.398 135 D HA -0.076 4.561 4.640 -0.006 0.000 0.264 135 D C 0.900 177.141 176.300 -0.098 0.000 1.263 135 D CA -0.330 53.614 54.000 -0.093 0.000 1.037 135 D CB 0.392 41.146 40.800 -0.077 0.000 1.101 135 D HN 0.639 nan 8.370 nan 0.000 0.551 136 E N -0.777 119.383 120.200 -0.067 0.000 2.267 136 E HA -0.235 4.112 4.350 -0.006 0.000 0.197 136 E C 0.460 177.016 176.600 -0.073 0.000 0.998 136 E CA 0.872 57.236 56.400 -0.059 0.000 0.830 136 E CB -0.500 29.177 29.700 -0.040 0.000 0.751 136 E HN 0.313 nan 8.360 nan 0.000 0.491 137 N N 0.555 119.203 118.700 -0.086 0.000 2.268 137 N HA 0.070 4.806 4.740 -0.006 0.000 0.204 137 N C 0.791 176.225 175.510 -0.128 0.000 1.124 137 N CA 0.744 53.740 53.050 -0.089 0.000 0.838 137 N CB 1.113 39.556 38.487 -0.072 0.000 0.994 137 N HN 0.424 nan 8.380 nan 0.000 0.489 138 G N 1.399 110.094 108.800 -0.175 0.000 2.168 138 G HA2 -0.333 3.623 3.960 -0.006 0.000 0.257 138 G HA3 -0.333 3.623 3.960 -0.006 0.000 0.257 138 G C 0.166 174.842 174.900 -0.373 0.000 0.997 138 G CA 0.350 45.286 45.100 -0.273 0.000 0.708 138 G HN 0.417 nan 8.290 nan 0.000 0.520 139 K N -0.050 120.181 120.400 -0.283 0.000 2.258 139 K HA 0.347 4.663 4.320 -0.006 0.000 0.284 139 K C 0.168 176.565 176.600 -0.340 0.000 1.051 139 K CA -0.987 55.147 56.287 -0.256 0.000 0.923 139 K CB 0.313 32.726 32.500 -0.145 0.000 1.046 139 K HN 0.196 nan 8.250 nan 0.000 0.474 140 W N 4.953 126.098 121.300 -0.259 0.000 2.264 140 W HA 0.074 4.730 4.660 -0.007 0.000 0.331 140 W C -0.025 176.128 176.519 -0.610 0.000 1.364 140 W CA -0.442 56.641 57.345 -0.437 0.000 1.253 140 W CB 0.319 29.414 29.460 -0.608 0.000 1.215 140 W HN 0.315 nan 8.180 nan 0.000 0.561 141 L N 5.926 127.064 121.223 -0.141 0.000 2.302 141 L HA 0.295 4.632 4.340 -0.006 0.000 0.285 141 L C -0.104 176.799 176.870 0.056 0.000 1.090 141 L CA -0.576 54.221 54.840 -0.071 0.000 0.866 141 L CB -0.526 41.548 42.059 0.024 0.000 1.244 141 L HN 0.473 nan 8.230 nan 0.000 0.435 142 Y N 1.508 121.848 120.300 0.067 0.000 2.418 142 Y HA 0.430 4.976 4.550 -0.006 0.000 0.327 142 Y C 0.460 176.463 175.900 0.172 0.000 1.309 142 Y CA -0.989 57.185 58.100 0.125 0.000 1.423 142 Y CB 1.401 39.891 38.460 0.051 0.000 1.423 142 Y HN 0.430 nan 8.280 nan 0.000 0.532 143 H N 0.743 119.988 119.070 0.293 0.000 2.961 143 H HA 0.204 4.757 4.556 -0.005 0.000 0.371 143 H C -1.362 174.031 175.328 0.108 0.000 1.190 143 H CA -1.073 55.070 56.048 0.158 0.000 1.138 143 H CB 2.214 32.055 29.762 0.132 0.000 1.816 143 H HN 0.595 nan 8.280 nan 0.000 0.551 144 K N 2.445 122.778 120.400 -0.111 0.000 2.402 144 K HA 0.120 4.436 4.320 -0.006 0.000 0.285 144 K C -0.464 176.265 176.600 0.216 0.000 1.054 144 K CA -0.025 56.272 56.287 0.017 0.000 1.001 144 K CB 0.334 32.784 32.500 -0.085 0.000 0.946 144 K HN 0.390 nan 8.250 nan 0.000 0.473 145 S N 3.489 119.285 115.700 0.161 0.000 2.564 145 S HA 0.080 4.547 4.470 -0.006 0.000 0.278 145 S C -0.006 174.666 174.600 0.119 0.000 1.333 145 S CA -0.524 57.778 58.200 0.171 0.000 1.048 145 S CB 0.494 63.773 63.200 0.132 0.000 0.900 145 S HN 0.688 nan 8.310 nan 0.000 0.505 146 N N 2.709 121.482 118.700 0.122 0.000 2.751 146 N HA 0.172 4.909 4.740 -0.006 0.000 0.234 146 N C 0.494 176.051 175.510 0.079 0.000 1.403 146 N CA -0.162 52.940 53.050 0.086 0.000 0.747 146 N CB 0.046 38.590 38.487 0.096 0.000 1.326 146 N HN 0.474 nan 8.380 nan 0.000 0.532 147 L N -0.097 121.162 121.223 0.060 0.000 2.043 147 L HA -0.218 4.119 4.340 -0.006 0.000 0.212 147 L C 2.056 179.010 176.870 0.140 0.000 1.075 147 L CA 1.369 56.260 54.840 0.084 0.000 0.752 147 L CB -0.372 41.719 42.059 0.054 0.000 0.891 147 L HN 0.477 nan 8.230 nan 0.000 0.432 148 C N -0.409 118.957 119.300 0.109 0.000 2.440 148 C HA -0.075 4.382 4.460 -0.006 0.000 0.278 148 C C 3.142 178.229 174.990 0.162 0.000 1.295 148 C CA 0.611 59.714 59.018 0.142 0.000 1.738 148 C CB -1.008 26.783 27.740 0.085 0.000 1.987 148 C HN 0.616 nan 8.230 nan 0.000 0.492 149 A N 0.293 123.179 122.820 0.110 0.000 1.898 149 A HA -0.135 4.181 4.320 -0.006 0.000 0.216 149 A C 2.197 179.827 177.584 0.078 0.000 1.181 149 A CA 2.342 54.431 52.037 0.087 0.000 0.620 149 A CB -1.032 18.011 19.000 0.071 0.000 0.819 149 A HN 0.541 nan 8.150 nan 0.000 0.442 150 T N -1.375 113.223 114.554 0.073 0.000 2.746 150 T HA -0.173 4.174 4.350 -0.006 0.000 0.267 150 T C 1.621 176.354 174.700 0.055 0.000 1.039 150 T CA 1.058 63.169 62.100 0.019 0.000 1.142 150 T CB -0.328 68.489 68.868 -0.085 0.000 0.866 150 T HN 0.676 nan 8.240 nan 0.000 0.444 151 W N 2.099 123.378 121.300 -0.035 0.000 2.358 151 W HA -0.132 4.526 4.660 -0.003 0.000 0.303 151 W C 1.872 178.396 176.519 0.009 0.000 1.208 151 W CA 1.257 58.593 57.345 -0.017 0.000 1.274 151 W CB -0.129 29.333 29.460 0.002 0.000 1.138 151 W HN 0.421 nan 8.180 nan 0.000 0.515 152 E N 0.188 120.431 120.200 0.072 0.000 2.118 152 E HA -0.200 4.146 4.350 -0.006 0.000 0.195 152 E C 2.345 178.895 176.600 -0.084 0.000 0.992 152 E CA 1.447 57.845 56.400 -0.003 0.000 0.804 152 E CB -0.394 29.337 29.700 0.052 0.000 0.741 152 E HN 0.227 nan 8.360 nan 0.000 0.458 153 A N 0.888 123.663 122.820 -0.075 0.000 1.930 153 A HA -0.153 4.163 4.320 -0.006 0.000 0.217 153 A C 2.115 179.615 177.584 -0.140 0.000 1.175 153 A CA 1.036 53.026 52.037 -0.078 0.000 0.627 153 A CB -0.215 18.758 19.000 -0.045 0.000 0.815 153 A HN 0.114 nan 8.150 nan 0.000 0.443 154 M N -0.318 119.128 119.600 -0.256 0.000 2.132 154 M HA -0.129 4.347 4.480 -0.006 0.000 0.263 154 M C 1.895 177.963 176.300 -0.387 0.000 1.065 154 M CA 1.446 56.530 55.300 -0.360 0.000 1.122 154 M CB -1.375 30.819 32.600 -0.676 0.000 1.365 154 M HN 0.534 nan 8.290 nan 0.000 0.411 155 E N 0.451 120.393 120.200 -0.431 0.000 2.077 155 E HA -0.144 4.202 4.350 -0.006 0.000 0.193 155 E C 2.062 178.624 176.600 -0.063 0.000 0.989 155 E CA 1.319 57.616 56.400 -0.173 0.000 0.800 155 E CB -0.165 29.508 29.700 -0.044 0.000 0.746 155 E HN 0.507 nan 8.360 nan 0.000 0.452 156 A N 0.693 123.465 122.820 -0.080 0.000 1.972 156 A HA -0.189 4.127 4.320 -0.006 0.000 0.219 156 A C 2.366 179.907 177.584 -0.071 0.000 1.169 156 A CA 1.077 53.085 52.037 -0.049 0.000 0.635 156 A CB -0.742 18.231 19.000 -0.045 0.000 0.810 156 A HN 0.353 nan 8.150 nan 0.000 0.446 157 C N -0.871 118.367 119.300 -0.105 0.000 2.440 157 C HA -0.036 4.420 4.460 -0.006 0.000 0.278 157 C C 2.678 177.589 174.990 -0.133 0.000 1.295 157 C CA 1.331 60.281 59.018 -0.113 0.000 1.738 157 C CB -0.910 26.761 27.740 -0.116 0.000 1.987 157 C HN 0.759 nan 8.230 nan 0.000 0.492 158 K N 0.915 121.208 120.400 -0.179 0.000 2.057 158 K HA -0.146 4.170 4.320 -0.006 0.000 0.206 158 K C 1.428 177.930 176.600 -0.164 0.000 1.050 158 K CA 1.748 57.894 56.287 -0.235 0.000 0.935 158 K CB -0.222 32.000 32.500 -0.463 0.000 0.715 158 K HN 0.348 nan 8.250 nan 0.000 0.439 159 D N 0.489 120.839 120.400 -0.083 0.000 2.218 159 D HA -0.133 4.503 4.640 -0.006 0.000 0.204 159 D C 1.473 177.748 176.300 -0.041 0.000 0.976 159 D CA 1.251 55.243 54.000 -0.014 0.000 0.853 159 D CB -0.035 40.788 40.800 0.039 0.000 0.939 159 D HN 0.390 nan 8.370 nan 0.000 0.481 160 A N -0.312 122.473 122.820 -0.059 0.000 2.238 160 A HA 0.386 4.702 4.320 -0.006 0.000 0.208 160 A C 1.794 179.338 177.584 -0.067 0.000 1.177 160 A CA 1.033 53.036 52.037 -0.056 0.000 0.804 160 A CB -0.194 18.772 19.000 -0.056 0.000 0.823 160 A HN 0.238 nan 8.150 nan 0.000 0.482 161 G N -1.024 107.722 108.800 -0.089 0.000 2.148 161 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.254 161 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.254 161 G C 0.693 175.541 174.900 -0.087 0.000 0.981 161 G CA 0.513 45.548 45.100 -0.108 0.000 0.670 161 G HN 0.482 nan 8.290 nan 0.000 0.528 162 L N -0.968 120.209 121.223 -0.077 0.000 2.418 162 L HA 0.341 4.677 4.340 -0.006 0.000 0.218 162 L C 0.678 177.524 176.870 -0.040 0.000 1.125 162 L CA 0.465 55.272 54.840 -0.054 0.000 0.835 162 L CB 0.212 42.208 42.059 -0.105 0.000 0.953 162 L HN 0.169 nan 8.230 nan 0.000 0.454 163 V N -0.862 119.007 119.914 -0.076 0.000 2.932 163 V HA 0.220 4.337 4.120 -0.006 0.000 0.307 163 V C 0.150 176.179 176.094 -0.109 0.000 1.147 163 V CA -0.870 61.394 62.300 -0.059 0.000 0.951 163 V CB 2.600 34.371 31.823 -0.086 0.000 1.031 163 V HN -0.083 nan 8.190 nan 0.000 0.426 164 K N 0.902 121.248 120.400 -0.089 0.000 2.098 164 K HA 0.263 4.580 4.320 -0.006 0.000 0.203 164 K C 0.506 177.043 176.600 -0.106 0.000 1.051 164 K CA 0.712 56.919 56.287 -0.133 0.000 0.957 164 K CB 0.245 32.673 32.500 -0.120 0.000 0.738 164 K HN 0.606 nan 8.250 nan 0.000 0.447 165 S N 0.313 115.975 115.700 -0.065 0.000 2.548 165 S HA 0.562 5.029 4.470 -0.006 0.000 0.286 165 S C -0.553 174.049 174.600 0.004 0.000 1.098 165 S CA -0.797 57.395 58.200 -0.013 0.000 0.930 165 S CB 2.074 65.319 63.200 0.076 0.000 1.070 165 S HN 0.018 nan 8.310 nan 0.000 0.480 166 L N 1.711 122.953 121.223 0.032 0.000 2.334 166 L HA 0.900 5.236 4.340 -0.006 0.000 0.276 166 L C 0.576 177.596 176.870 0.250 0.000 1.014 166 L CA -0.457 54.418 54.840 0.059 0.000 0.815 166 L CB 1.849 43.823 42.059 -0.141 0.000 1.268 166 L HN 0.846 nan 8.230 nan 0.000 0.428 167 G N 1.070 110.011 108.800 0.235 0.000 2.749 167 G HA2 0.740 4.696 3.960 -0.006 0.000 0.300 167 G HA3 0.740 4.696 3.960 -0.006 0.000 0.300 167 G C -1.314 173.623 174.900 0.062 0.000 1.352 167 G CA -0.299 44.907 45.100 0.177 0.000 0.789 167 G HN 0.565 nan 8.290 nan 0.000 0.509 168 V N -3.319 116.499 119.914 -0.160 0.000 3.167 168 V HA 0.963 5.079 4.120 -0.006 0.000 0.310 168 V C -0.452 175.516 176.094 -0.211 0.000 1.207 168 V CA -0.666 61.365 62.300 -0.450 0.000 1.059 168 V CB 1.394 32.397 31.823 -1.367 0.000 1.079 168 V HN 1.395 nan 8.190 nan 0.000 0.446 169 S N 0.868 116.508 115.700 -0.099 0.000 2.536 169 S HA 0.538 5.004 4.470 -0.006 0.000 0.271 169 S C -0.193 174.630 174.600 0.371 0.000 1.134 169 S CA -0.019 58.284 58.200 0.172 0.000 0.897 169 S CB 0.999 64.303 63.200 0.173 0.000 1.094 169 S HN 1.287 nan 8.310 nan 0.000 0.473 170 N N 1.105 120.043 118.700 0.397 0.000 2.741 170 N HA -0.153 4.584 4.740 -0.006 0.000 0.250 170 N C -1.190 174.509 175.510 0.314 0.000 1.115 170 N CA 0.893 54.175 53.050 0.387 0.000 0.724 170 N CB -1.312 37.345 38.487 0.284 0.000 1.090 170 N HN 0.449 nan 8.380 nan 0.000 0.558 171 F N 1.573 121.549 119.950 0.043 0.000 2.404 171 F HA 0.307 4.830 4.527 -0.006 0.000 0.339 171 F C 1.332 177.130 175.800 -0.003 0.000 1.105 171 F CA -1.065 56.919 58.000 -0.027 0.000 1.087 171 F CB 0.850 39.824 39.000 -0.043 0.000 1.143 171 F HN 0.077 nan 8.300 nan 0.000 0.491 172 N N 1.710 120.427 118.700 0.027 0.000 2.448 172 N HA 0.285 5.022 4.740 -0.006 0.000 0.274 172 N C 1.002 176.441 175.510 -0.120 0.000 1.239 172 N CA -0.731 52.308 53.050 -0.018 0.000 0.982 172 N CB 0.383 38.820 38.487 -0.084 0.000 1.199 172 N HN 0.561 nan 8.380 nan 0.000 0.576 173 R N -0.288 120.028 120.500 -0.307 0.000 2.083 173 R HA -0.166 4.171 4.340 -0.006 0.000 0.237 173 R C 2.082 178.108 176.300 -0.456 0.000 1.137 173 R CA 1.549 57.280 56.100 -0.615 0.000 0.951 173 R CB -0.216 29.477 30.300 -1.012 0.000 0.851 173 R HN 0.736 nan 8.270 nan 0.000 0.434 174 R N 0.437 120.729 120.500 -0.346 0.000 2.083 174 R HA -0.199 4.137 4.340 -0.006 0.000 0.237 174 R C 2.190 178.388 176.300 -0.170 0.000 1.137 174 R CA 2.248 58.207 56.100 -0.235 0.000 0.951 174 R CB -0.214 29.970 30.300 -0.193 0.000 0.851 174 R HN 0.446 nan 8.270 nan 0.000 0.434 175 Q N 0.280 119.977 119.800 -0.171 0.000 2.119 175 Q HA -0.112 4.224 4.340 -0.006 0.000 0.201 175 Q C 2.297 178.326 176.000 0.047 0.000 0.972 175 Q CA 1.518 57.231 55.803 -0.150 0.000 0.847 175 Q CB -0.057 28.427 28.738 -0.422 0.000 0.903 175 Q HN 0.398 nan 8.270 nan 0.000 0.433 176 L N 0.614 121.881 121.223 0.073 0.000 2.046 176 L HA -0.192 4.144 4.340 -0.006 0.000 0.208 176 L C 2.147 179.002 176.870 -0.025 0.000 1.077 176 L CA 1.228 56.111 54.840 0.071 0.000 0.747 176 L CB -0.331 41.804 42.059 0.126 0.000 0.896 176 L HN 0.262 nan 8.230 nan 0.000 0.432 177 E N 0.034 120.204 120.200 -0.051 0.000 2.204 177 E HA -0.186 4.160 4.350 -0.006 0.000 0.194 177 E C 2.340 178.907 176.600 -0.056 0.000 0.989 177 E CA 0.772 57.145 56.400 -0.045 0.000 0.824 177 E CB -0.061 29.609 29.700 -0.050 0.000 0.756 177 E HN 0.489 nan 8.360 nan 0.000 0.477 178 L N 0.710 121.896 121.223 -0.062 0.000 2.083 178 L HA -0.202 4.135 4.340 -0.006 0.000 0.209 178 L C 2.276 179.107 176.870 -0.066 0.000 1.083 178 L CA 0.651 55.460 54.840 -0.052 0.000 0.752 178 L CB -0.254 41.775 42.059 -0.049 0.000 0.899 178 L HN 0.206 nan 8.230 nan 0.000 0.433 179 I N -0.475 120.023 120.570 -0.120 0.000 2.277 179 I HA -0.198 3.969 4.170 -0.006 0.000 0.243 179 I C 2.465 178.458 176.117 -0.207 0.000 1.094 179 I CA 1.292 62.444 61.300 -0.247 0.000 1.393 179 I CB -0.930 36.741 38.000 -0.550 0.000 1.078 179 I HN 0.214 nan 8.210 nan 0.000 0.417 180 L N 0.894 122.016 121.223 -0.169 0.000 2.079 180 L HA -0.211 4.125 4.340 -0.006 0.000 0.210 180 L C 1.461 178.303 176.870 -0.046 0.000 1.081 180 L CA 1.264 56.040 54.840 -0.106 0.000 0.752 180 L CB -0.569 41.428 42.059 -0.104 0.000 0.896 180 L HN 0.326 nan 8.230 nan 0.000 0.433 181 N N -0.072 118.607 118.700 -0.035 0.000 2.268 181 N HA 0.010 4.747 4.740 -0.006 0.000 0.204 181 N C 0.337 175.844 175.510 -0.004 0.000 1.124 181 N CA 0.168 53.213 53.050 -0.008 0.000 0.838 181 N CB 0.175 38.662 38.487 -0.000 0.000 0.994 181 N HN 0.294 nan 8.380 nan 0.000 0.489 182 K N 2.235 122.629 120.400 -0.010 0.000 2.401 182 K HA 0.156 4.473 4.320 -0.006 0.000 0.278 182 K C -2.446 174.168 176.600 0.024 0.000 1.018 182 K CA -1.169 55.124 56.287 0.011 0.000 0.981 182 K CB 0.566 33.080 32.500 0.023 0.000 0.933 182 K HN -0.148 nan 8.250 nan 0.000 0.477 183 P HA 0.081 nan 4.420 nan 0.000 0.271 183 P C -0.088 177.231 177.300 0.032 0.000 1.216 183 P CA 0.359 63.474 63.100 0.024 0.000 0.776 183 P CB 0.861 32.573 31.700 0.021 0.000 0.881 184 G N 1.492 110.307 108.800 0.024 0.000 2.168 184 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.257 184 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.257 184 G C 0.001 174.921 174.900 0.033 0.000 0.997 184 G CA -0.205 44.908 45.100 0.022 0.000 0.708 184 G HN 0.599 nan 8.290 nan 0.000 0.520 185 L N -0.006 121.244 121.223 0.046 0.000 2.578 185 L HA 0.452 4.788 4.340 -0.006 0.000 0.279 185 L C 1.382 178.270 176.870 0.030 0.000 1.227 185 L CA 1.757 56.644 54.840 0.078 0.000 0.900 185 L CB 0.687 42.784 42.059 0.064 0.000 1.144 185 L HN 0.282 nan 8.230 nan 0.000 0.496 186 K N 2.764 123.172 120.400 0.012 0.000 2.325 186 K HA 0.166 4.482 4.320 -0.006 0.000 0.203 186 K C -0.319 176.093 176.600 -0.314 0.000 1.128 186 K CA -0.021 56.142 56.287 -0.206 0.000 0.931 186 K CB 0.299 32.594 32.500 -0.342 0.000 1.125 186 K HN 0.694 nan 8.250 nan 0.000 0.487 187 H N 1.427 120.613 119.070 0.192 0.000 2.762 187 H HA 0.189 4.742 4.556 -0.006 0.000 0.310 187 H C -1.137 174.433 175.328 0.402 0.000 1.004 187 H CA -0.595 55.582 56.048 0.215 0.000 1.267 187 H CB 1.528 31.360 29.762 0.117 0.000 1.437 187 H HN 0.063 nan 8.280 nan 0.000 0.498 188 K N 3.945 124.546 120.400 0.336 0.000 2.295 188 K HA 0.201 4.517 4.320 -0.006 0.000 0.270 188 K C -2.478 174.279 176.600 0.262 0.000 1.011 188 K CA -1.411 55.004 56.287 0.213 0.000 0.953 188 K CB 0.436 32.995 32.500 0.097 0.000 0.956 188 K HN 0.209 nan 8.250 nan 0.000 0.477 189 P HA -0.074 nan 4.420 nan 0.000 0.268 189 P C 0.167 177.515 177.300 0.080 0.000 1.204 189 P CA -0.260 62.883 63.100 0.071 0.000 0.768 189 P CB 0.847 32.354 31.700 -0.321 0.000 0.842 190 V N 0.510 120.501 119.914 0.127 0.000 3.590 190 V HA 0.187 4.303 4.120 -0.006 0.000 0.265 190 V C 0.386 176.522 176.094 0.069 0.000 1.239 190 V CA 0.834 63.189 62.300 0.092 0.000 1.117 190 V CB -0.581 31.307 31.823 0.109 0.000 0.818 190 V HN 0.586 nan 8.190 nan 0.000 0.451 191 S N 0.164 115.903 115.700 0.064 0.000 2.570 191 S HA 0.635 5.102 4.470 -0.006 0.000 0.270 191 S C -1.310 173.307 174.600 0.028 0.000 1.149 191 S CA -0.566 57.668 58.200 0.057 0.000 0.837 191 S CB 2.021 65.273 63.200 0.087 0.000 1.124 191 S HN 0.347 nan 8.310 nan 0.000 0.465 192 N N 1.012 119.740 118.700 0.046 0.000 2.504 192 N HA 0.261 4.998 4.740 -0.006 0.000 0.280 192 N C -1.435 174.137 175.510 0.104 0.000 1.052 192 N CA -0.196 52.882 53.050 0.046 0.000 0.887 192 N CB 1.946 40.474 38.487 0.069 0.000 1.323 192 N HN 0.780 nan 8.380 nan 0.000 0.509 193 Q N 3.253 123.138 119.800 0.142 0.000 2.322 193 Q HA 0.539 4.876 4.340 -0.006 0.000 0.256 193 Q C -0.798 175.383 176.000 0.301 0.000 0.960 193 Q CA -0.564 55.373 55.803 0.224 0.000 0.934 193 Q CB 0.614 29.507 28.738 0.259 0.000 1.200 193 Q HN 0.496 nan 8.270 nan 0.000 0.435 194 V N 0.287 120.286 119.914 0.142 0.000 3.130 194 V HA 0.505 4.621 4.120 -0.006 0.000 0.310 194 V C -0.585 175.101 176.094 -0.680 0.000 1.158 194 V CA -1.268 60.964 62.300 -0.114 0.000 1.029 194 V CB 1.724 33.563 31.823 0.027 0.000 1.057 194 V HN 0.836 nan 8.190 nan 0.000 0.436 195 E N 0.250 119.761 120.200 -1.149 0.000 2.417 195 E HA 0.367 4.714 4.350 -0.006 0.000 0.261 195 E C -1.042 175.389 176.600 -0.282 0.000 1.000 195 E CA 0.018 55.889 56.400 -0.881 0.000 0.919 195 E CB 0.749 30.100 29.700 -0.582 0.000 0.955 195 E HN 0.950 nan 8.360 nan 0.000 0.455 196 C N 5.556 124.759 119.300 -0.161 0.000 2.871 196 C HA 0.587 5.044 4.460 -0.006 0.000 0.378 196 C C -1.720 173.259 174.990 -0.018 0.000 1.052 196 C CA -0.347 58.597 59.018 -0.123 0.000 1.250 196 C CB 0.186 27.900 27.740 -0.044 0.000 1.689 196 C HN 1.067 nan 8.230 nan 0.000 0.506 197 H N 2.196 121.383 119.070 0.194 0.000 2.876 197 H HA 0.433 4.985 4.556 -0.006 0.000 0.284 197 H C -2.955 172.477 175.328 0.174 0.000 1.445 197 H CA -1.099 55.063 56.048 0.190 0.000 1.141 197 H CB -0.178 29.676 29.762 0.154 0.000 1.816 197 H HN 0.075 nan 8.280 nan 0.000 0.511 198 P HA -0.161 nan 4.420 nan 0.000 0.218 198 P C 0.540 178.025 177.300 0.309 0.000 1.146 198 P CA 1.495 64.626 63.100 0.052 0.000 0.813 198 P CB 0.009 31.610 31.700 -0.165 0.000 0.778 199 Y N -3.176 117.362 120.300 0.398 0.000 2.523 199 Y HA 0.255 4.802 4.550 -0.006 0.000 0.279 199 Y C 0.789 176.799 175.900 0.183 0.000 1.139 199 Y CA -0.261 57.985 58.100 0.245 0.000 1.296 199 Y CB -0.313 38.273 38.460 0.210 0.000 1.045 199 Y HN -0.098 nan 8.280 nan 0.000 0.538 200 F N 0.673 120.604 119.950 -0.031 0.000 2.971 200 F HA 0.207 4.731 4.527 -0.006 0.000 0.373 200 F C 1.059 176.711 175.800 -0.247 0.000 1.288 200 F CA -0.897 56.963 58.000 -0.234 0.000 1.204 200 F CB 0.287 39.056 39.000 -0.384 0.000 1.852 200 F HN -0.124 nan 8.300 nan 0.000 0.624 201 T N -1.389 113.011 114.554 -0.256 0.000 3.113 201 T HA -0.057 4.289 4.350 -0.006 0.000 0.263 201 T C 0.687 175.263 174.700 -0.208 0.000 1.143 201 T CA 0.564 62.595 62.100 -0.116 0.000 1.090 201 T CB -0.183 68.699 68.868 0.022 0.000 0.922 201 T HN 0.527 nan 8.240 nan 0.000 0.521 202 Q N 0.501 120.030 119.800 -0.453 0.000 2.463 202 Q HA -0.118 4.218 4.340 -0.006 0.000 0.299 202 Q C -1.513 174.355 176.000 -0.221 0.000 1.353 202 Q CA 0.936 56.531 55.803 -0.346 0.000 0.828 202 Q CB -1.748 26.894 28.738 -0.160 0.000 1.157 202 Q HN 0.515 nan 8.270 nan 0.000 0.436 203 P HA -0.211 nan 4.420 nan 0.000 0.214 203 P C 1.091 178.267 177.300 -0.208 0.000 1.163 203 P CA 1.386 64.379 63.100 -0.178 0.000 0.889 203 P CB 0.060 31.659 31.700 -0.169 0.000 0.790 204 K N -1.041 119.163 120.400 -0.328 0.000 2.103 204 K HA -0.055 4.261 4.320 -0.006 0.000 0.204 204 K C 2.285 178.640 176.600 -0.408 0.000 1.052 204 K CA 0.678 56.623 56.287 -0.570 0.000 0.945 204 K CB -0.646 31.147 32.500 -1.179 0.000 0.722 204 K HN 0.034 nan 8.250 nan 0.000 0.443 205 L N 1.353 122.488 121.223 -0.148 0.000 2.093 205 L HA -0.091 4.245 4.340 -0.006 0.000 0.208 205 L C 2.011 178.971 176.870 0.150 0.000 1.085 205 L CA 1.168 56.108 54.840 0.166 0.000 0.755 205 L CB -0.392 41.781 42.059 0.189 0.000 0.904 205 L HN 0.068 nan 8.230 nan 0.000 0.435 206 L N -0.124 121.116 121.223 0.029 0.000 2.017 206 L HA -0.211 4.125 4.340 -0.006 0.000 0.208 206 L C 2.558 179.446 176.870 0.030 0.000 1.073 206 L CA 2.068 56.919 54.840 0.019 0.000 0.745 206 L CB -0.880 41.155 42.059 -0.041 0.000 0.894 206 L HN 0.366 nan 8.230 nan 0.000 0.432 207 K N -1.288 119.115 120.400 0.004 0.000 2.032 207 K HA -0.276 4.041 4.320 -0.006 0.000 0.209 207 K C 2.257 178.904 176.600 0.077 0.000 1.048 207 K CA 2.042 58.333 56.287 0.006 0.000 0.927 207 K CB -0.520 31.960 32.500 -0.032 0.000 0.712 207 K HN 0.327 nan 8.250 nan 0.000 0.441 208 F N 1.488 121.466 119.950 0.048 0.000 2.095 208 F HA -0.279 4.244 4.527 -0.006 0.000 0.298 208 F C 2.210 178.140 175.800 0.217 0.000 1.104 208 F CA 1.624 59.732 58.000 0.180 0.000 1.232 208 F CB -0.559 38.607 39.000 0.277 0.000 0.987 208 F HN 0.124 nan 8.300 nan 0.000 0.475 209 C N 0.496 119.914 119.300 0.198 0.000 2.429 209 C HA -0.195 4.261 4.460 -0.006 0.000 0.277 209 C C 2.716 177.693 174.990 -0.022 0.000 1.262 209 C CA 1.311 60.377 59.018 0.080 0.000 1.733 209 C CB -1.326 26.495 27.740 0.136 0.000 2.010 209 C HN 0.566 nan 8.230 nan 0.000 0.483 210 Q N 0.182 119.965 119.800 -0.027 0.000 2.096 210 Q HA -0.247 4.089 4.340 -0.006 0.000 0.204 210 Q C 2.174 178.101 176.000 -0.121 0.000 0.982 210 Q CA 1.508 57.275 55.803 -0.061 0.000 0.850 210 Q CB -0.276 28.429 28.738 -0.055 0.000 0.901 210 Q HN 0.731 nan 8.270 nan 0.000 0.422 211 Q N -0.547 119.141 119.800 -0.188 0.000 2.364 211 Q HA -0.111 4.225 4.340 -0.006 0.000 0.207 211 Q C 0.765 176.443 176.000 -0.537 0.000 0.970 211 Q CA 0.699 56.303 55.803 -0.333 0.000 0.888 211 Q CB 0.233 28.746 28.738 -0.375 0.000 0.951 211 Q HN 0.504 nan 8.270 nan 0.000 0.469 212 H N -0.187 118.703 119.070 -0.301 0.000 2.581 212 H HA 0.081 4.633 4.556 -0.006 0.000 0.275 212 H C -0.491 174.749 175.328 -0.147 0.000 1.126 212 H CA -0.039 55.852 56.048 -0.262 0.000 1.097 212 H CB 0.737 30.256 29.762 -0.405 0.000 1.626 212 H HN 0.197 nan 8.280 nan 0.000 0.565 213 D N 0.966 121.335 120.400 -0.052 0.000 2.772 213 D HA -0.182 4.455 4.640 -0.006 0.000 0.233 213 D C 0.006 176.308 176.300 0.003 0.000 1.143 213 D CA 0.646 54.631 54.000 -0.025 0.000 0.700 213 D CB -1.552 39.237 40.800 -0.019 0.000 1.076 213 D HN 0.484 nan 8.370 nan 0.000 0.430 214 I N 0.502 121.076 120.570 0.008 0.000 2.378 214 I HA 0.207 4.373 4.170 -0.006 0.000 0.291 214 I C 0.619 176.750 176.117 0.024 0.000 0.992 214 I CA -0.942 60.372 61.300 0.024 0.000 1.154 214 I CB 1.960 39.981 38.000 0.035 0.000 1.315 214 I HN -0.306 nan 8.210 nan 0.000 0.448 215 V N 7.378 127.308 119.914 0.027 0.000 2.498 215 V HA 0.296 4.413 4.120 -0.006 0.000 0.279 215 V C 0.406 176.523 176.094 0.039 0.000 1.048 215 V CA -0.339 61.974 62.300 0.022 0.000 0.967 215 V CB 1.472 33.304 31.823 0.015 0.000 0.988 215 V HN 0.471 nan 8.190 nan 0.000 0.473 216 I N 3.881 124.470 120.570 0.033 0.000 2.365 216 I HA 0.250 4.416 4.170 -0.006 0.000 0.291 216 I C 0.395 176.544 176.117 0.055 0.000 1.004 216 I CA 0.114 61.442 61.300 0.048 0.000 1.311 216 I CB 1.505 39.525 38.000 0.033 0.000 1.401 216 I HN 0.559 nan 8.210 nan 0.000 0.491 217 T N 6.022 120.629 114.554 0.089 0.000 2.758 217 T HA 0.437 4.783 4.350 -0.006 0.000 0.285 217 T C 0.072 174.843 174.700 0.119 0.000 0.981 217 T CA -0.474 61.697 62.100 0.119 0.000 0.965 217 T CB 1.223 70.196 68.868 0.175 0.000 0.927 217 T HN 0.660 nan 8.240 nan 0.000 0.448 218 A N 4.367 127.246 122.820 0.097 0.000 2.343 218 A HA 0.533 4.849 4.320 -0.006 0.000 0.305 218 A C -0.088 177.594 177.584 0.164 0.000 1.308 218 A CA -0.611 51.474 52.037 0.080 0.000 0.949 218 A CB -0.545 18.495 19.000 0.068 0.000 1.148 218 A HN 0.808 nan 8.150 nan 0.000 0.545 219 Y N 1.298 121.671 120.300 0.123 0.000 2.298 219 Y HA 0.487 5.034 4.550 -0.006 0.000 0.329 219 Y C 0.659 176.640 175.900 0.135 0.000 1.293 219 Y CA -1.172 56.998 58.100 0.116 0.000 1.388 219 Y CB 0.191 38.717 38.460 0.110 0.000 1.309 219 Y HN 0.731 nan 8.280 nan 0.000 0.544 220 S N 1.628 117.580 115.700 0.420 0.000 3.559 220 S HA -0.130 4.337 4.470 -0.006 0.000 0.369 220 S C -1.635 173.117 174.600 0.254 0.000 0.987 220 S CA 0.682 59.057 58.200 0.292 0.000 1.187 220 S CB -1.277 62.152 63.200 0.382 0.000 0.914 220 S HN 0.866 nan 8.310 nan 0.000 0.480 221 P HA -0.005 nan 4.420 nan 0.000 0.230 221 P C 0.783 178.161 177.300 0.130 0.000 1.158 221 P CA 0.762 63.977 63.100 0.192 0.000 0.769 221 P CB 0.034 31.819 31.700 0.141 0.000 0.807 222 L N -1.675 119.573 121.223 0.043 0.000 2.769 222 L HA 0.395 4.732 4.340 -0.006 0.000 0.240 222 L C 1.321 178.076 176.870 -0.191 0.000 1.163 222 L CA 0.418 55.228 54.840 -0.050 0.000 0.962 222 L CB -0.478 41.557 42.059 -0.040 0.000 1.258 222 L HN 0.057 nan 8.230 nan 0.000 0.513 223 G N 0.952 109.598 108.800 -0.257 0.000 2.141 223 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.242 223 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.242 223 G C 0.352 174.852 174.900 -0.666 0.000 0.982 223 G CA 0.613 45.340 45.100 -0.621 0.000 0.662 223 G HN 0.638 nan 8.290 nan 0.000 0.527 224 T N -4.137 110.252 114.554 -0.275 0.000 0.541 224 T HA 0.084 4.431 4.350 -0.006 0.000 0.774 224 T C 1.255 175.854 174.700 -0.168 0.000 0.992 224 T CA 1.147 63.144 62.100 -0.171 0.000 4.077 224 T CB -1.325 67.451 68.868 -0.152 0.000 2.303 224 T HN 2.028 nan 8.240 nan 0.000 0.398 225 S N 0.440 116.095 115.700 -0.075 0.000 2.593 225 S HA 0.207 4.674 4.470 -0.006 0.000 0.217 225 S C 1.030 175.599 174.600 -0.052 0.000 0.966 225 S CA 0.495 58.660 58.200 -0.058 0.000 0.914 225 S CB -0.596 62.596 63.200 -0.012 0.000 0.776 225 S HN 1.141 nan 8.310 nan 0.000 0.523 226 R N 1.076 121.529 120.500 -0.079 0.000 3.422 226 R HA -0.122 4.215 4.340 -0.006 0.000 0.267 226 R C -0.694 175.616 176.300 0.016 0.000 1.074 226 R CA 0.584 56.650 56.100 -0.057 0.000 0.718 226 R CB -2.398 27.848 30.300 -0.090 0.000 1.157 226 R HN 0.537 nan 8.270 nan 0.000 0.440 227 N N 1.169 119.914 118.700 0.074 0.000 2.420 227 N HA 0.087 4.823 4.740 -0.006 0.000 0.262 227 N C -1.557 173.997 175.510 0.074 0.000 1.144 227 N CA -1.957 51.155 53.050 0.103 0.000 0.952 227 N CB 1.186 39.806 38.487 0.221 0.000 1.081 227 N HN -0.103 nan 8.380 nan 0.000 0.480 228 P HA -0.109 nan 4.420 nan 0.000 0.219 228 P C 1.245 178.492 177.300 -0.089 0.000 1.144 228 P CA 1.027 64.118 63.100 -0.016 0.000 0.806 228 P CB 0.282 31.969 31.700 -0.023 0.000 0.771 229 I N -3.437 117.033 120.570 -0.165 0.000 2.315 229 I HA -0.171 3.995 4.170 -0.006 0.000 0.248 229 I C 1.531 177.263 176.117 -0.641 0.000 1.117 229 I CA 1.589 62.608 61.300 -0.469 0.000 1.404 229 I CB -0.376 37.234 38.000 -0.651 0.000 1.071 229 I HN 0.071 nan 8.210 nan 0.000 0.419 230 W N -1.095 120.180 121.300 -0.041 0.000 2.835 230 W HA 0.292 4.948 4.660 -0.006 0.000 0.278 230 W C 0.379 176.896 176.519 -0.002 0.000 1.075 230 W CA -0.158 57.154 57.345 -0.055 0.000 1.439 230 W CB -0.015 29.395 29.460 -0.084 0.000 0.927 230 W HN -0.377 nan 8.180 nan 0.000 0.604 231 V N 1.979 122.020 119.914 0.212 0.000 2.509 231 V HA 0.069 4.186 4.120 -0.006 0.000 0.284 231 V C 0.281 176.470 176.094 0.158 0.000 1.047 231 V CA -0.688 61.724 62.300 0.188 0.000 0.952 231 V CB 1.186 33.088 31.823 0.132 0.000 0.988 231 V HN 0.083 nan 8.190 nan 0.000 0.469 232 N N 3.244 122.071 118.700 0.212 0.000 2.605 232 N HA 0.091 4.827 4.740 -0.006 0.000 0.258 232 N C 0.952 176.585 175.510 0.204 0.000 1.156 232 N CA -0.403 52.746 53.050 0.166 0.000 1.008 232 N CB 0.824 39.387 38.487 0.126 0.000 1.354 232 N HN 0.538 nan 8.380 nan 0.000 0.509 233 V N 2.254 122.250 119.914 0.137 0.000 2.568 233 V HA -0.282 3.834 4.120 -0.006 0.000 0.253 233 V C 2.446 178.613 176.094 0.122 0.000 1.072 233 V CA 1.983 64.357 62.300 0.123 0.000 1.084 233 V CB -0.790 31.074 31.823 0.068 0.000 0.676 233 V HN 0.806 nan 8.190 nan 0.000 0.469 234 S N -0.870 114.886 115.700 0.093 0.000 2.440 234 S HA -0.128 4.338 4.470 -0.006 0.000 0.240 234 S C 1.298 175.941 174.600 0.071 0.000 1.014 234 S CA 1.210 59.448 58.200 0.063 0.000 0.980 234 S CB -0.353 62.869 63.200 0.036 0.000 0.775 234 S HN 0.477 nan 8.310 nan 0.000 0.499 235 S N 3.806 119.579 115.700 0.122 0.000 2.452 235 S HA 0.441 4.907 4.470 -0.006 0.000 0.284 235 S C -2.399 172.388 174.600 0.312 0.000 1.171 235 S CA -2.034 56.240 58.200 0.122 0.000 1.064 235 S CB 0.595 63.756 63.200 -0.066 0.000 0.967 235 S HN 0.323 nan 8.310 nan 0.000 0.484 236 P HA 0.112 nan 4.420 nan 0.000 0.267 236 P C -2.789 174.740 177.300 0.382 0.000 1.195 236 P CA -1.121 62.130 63.100 0.252 0.000 0.773 236 P CB -0.791 31.020 31.700 0.184 0.000 0.837 237 P HA 0.036 nan 4.420 nan 0.000 0.266 237 P C 1.118 178.469 177.300 0.085 0.000 1.215 237 P CA -0.068 63.083 63.100 0.083 0.000 0.763 237 P CB 0.117 31.826 31.700 0.014 0.000 0.806 238 L N 5.533 126.731 121.223 -0.041 0.000 2.013 238 L HA -0.198 4.138 4.340 -0.006 0.000 0.212 238 L C 1.632 178.372 176.870 -0.217 0.000 1.073 238 L CA 1.970 56.629 54.840 -0.301 0.000 0.753 238 L CB -0.885 40.918 42.059 -0.427 0.000 0.890 238 L HN 0.355 nan 8.230 nan 0.000 0.432 239 L N -0.628 120.506 121.223 -0.149 0.000 2.633 239 L HA -0.087 4.249 4.340 -0.006 0.000 0.235 239 L C 1.711 178.552 176.870 -0.048 0.000 1.163 239 L CA 0.367 55.150 54.840 -0.095 0.000 0.859 239 L CB -0.638 41.372 42.059 -0.082 0.000 0.973 239 L HN 0.226 nan 8.230 nan 0.000 0.451 240 K N -0.498 119.890 120.400 -0.020 0.000 2.374 240 K HA 0.083 4.399 4.320 -0.006 0.000 0.196 240 K C 0.278 176.901 176.600 0.038 0.000 1.023 240 K CA -0.026 56.269 56.287 0.012 0.000 1.103 240 K CB -0.056 32.461 32.500 0.028 0.000 0.848 240 K HN 0.229 nan 8.250 nan 0.000 0.528 241 D N 0.947 121.373 120.400 0.044 0.000 2.531 241 D HA -0.034 4.602 4.640 -0.006 0.000 0.239 241 D C 0.962 177.294 176.300 0.053 0.000 1.144 241 D CA 0.090 54.145 54.000 0.092 0.000 0.869 241 D CB 1.217 42.070 40.800 0.088 0.000 1.160 241 D HN 0.107 nan 8.370 nan 0.000 0.484 242 A N 4.552 127.408 122.820 0.060 0.000 1.865 242 A HA -0.232 4.085 4.320 -0.006 0.000 0.217 242 A C 2.044 179.645 177.584 0.028 0.000 1.191 242 A CA 1.183 53.241 52.037 0.036 0.000 0.623 242 A CB -0.522 18.498 19.000 0.034 0.000 0.826 242 A HN 0.654 nan 8.150 nan 0.000 0.444 243 L N -0.195 121.049 121.223 0.035 0.000 2.017 243 L HA -0.104 4.233 4.340 -0.006 0.000 0.208 243 L C 2.324 179.205 176.870 0.018 0.000 1.073 243 L CA 1.693 56.548 54.840 0.025 0.000 0.745 243 L CB -0.536 41.539 42.059 0.027 0.000 0.894 243 L HN 0.421 nan 8.230 nan 0.000 0.432 244 L N -0.416 120.813 121.223 0.010 0.000 2.079 244 L HA -0.237 4.100 4.340 -0.006 0.000 0.210 244 L C 2.369 179.244 176.870 0.007 0.000 1.081 244 L CA 1.411 56.248 54.840 -0.004 0.000 0.752 244 L CB -0.795 41.241 42.059 -0.037 0.000 0.896 244 L HN 0.435 nan 8.230 nan 0.000 0.433 245 N N -0.356 118.346 118.700 0.005 0.000 2.216 245 N HA -0.132 4.604 4.740 -0.006 0.000 0.183 245 N C 2.105 177.617 175.510 0.004 0.000 1.017 245 N CA 1.669 54.720 53.050 0.002 0.000 0.861 245 N CB 0.003 38.490 38.487 0.000 0.000 0.986 245 N HN 0.386 nan 8.380 nan 0.000 0.428 246 S N 1.241 116.945 115.700 0.007 0.000 2.383 246 S HA -0.004 4.462 4.470 -0.006 0.000 0.227 246 S C 2.169 176.774 174.600 0.008 0.000 1.026 246 S CA 0.529 58.730 58.200 0.002 0.000 0.981 246 S CB -0.642 62.559 63.200 0.003 0.000 0.818 246 S HN 0.200 nan 8.310 nan 0.000 0.472 247 L N 1.414 122.657 121.223 0.034 0.000 2.141 247 L HA 0.056 4.393 4.340 -0.006 0.000 0.209 247 L C 2.996 179.933 176.870 0.112 0.000 1.094 247 L CA 1.061 55.950 54.840 0.081 0.000 0.763 247 L CB -1.240 40.887 42.059 0.113 0.000 0.908 247 L HN 0.533 nan 8.230 nan 0.000 0.437 248 G N 0.200 109.038 108.800 0.064 0.000 2.418 248 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.217 248 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.217 248 G C 1.650 176.550 174.900 -0.001 0.000 1.158 248 G CA 0.431 45.552 45.100 0.035 0.000 0.771 248 G HN 0.300 nan 8.290 nan 0.000 0.545 249 K N 0.128 120.515 120.400 -0.021 0.000 2.280 249 K HA -0.034 4.283 4.320 -0.006 0.000 0.202 249 K C 2.599 179.141 176.600 -0.098 0.000 1.047 249 K CA 0.579 56.836 56.287 -0.050 0.000 0.942 249 K CB -0.106 32.369 32.500 -0.042 0.000 0.739 249 K HN 0.231 nan 8.250 nan 0.000 0.457 250 R N -0.487 119.927 120.500 -0.142 0.000 2.148 250 R HA -0.101 4.235 4.340 -0.006 0.000 0.227 250 R C 0.806 176.774 176.300 -0.553 0.000 1.103 250 R CA 1.163 57.051 56.100 -0.355 0.000 0.983 250 R CB 0.067 30.082 30.300 -0.474 0.000 0.874 250 R HN 0.304 nan 8.270 nan 0.000 0.451 251 Y N -1.037 119.202 120.300 -0.103 0.000 2.641 251 Y HA 0.193 4.739 4.550 -0.006 0.000 0.248 251 Y C 0.055 175.821 175.900 -0.223 0.000 1.170 251 Y CA -0.772 57.223 58.100 -0.174 0.000 1.201 251 Y CB 0.354 38.619 38.460 -0.325 0.000 1.232 251 Y HN -0.006 nan 8.280 nan 0.000 0.537 252 N N 1.419 120.081 118.700 -0.063 0.000 2.738 252 N HA -0.200 4.536 4.740 -0.006 0.000 0.249 252 N C -1.180 174.260 175.510 -0.116 0.000 1.047 252 N CA 0.583 53.589 53.050 -0.073 0.000 0.707 252 N CB -0.511 37.943 38.487 -0.055 0.000 0.937 252 N HN 0.101 nan 8.380 nan 0.000 0.545 253 K N -0.415 119.898 120.400 -0.144 0.000 2.400 253 K HA 0.538 4.854 4.320 -0.006 0.000 0.246 253 K C 0.396 176.936 176.600 -0.101 0.000 0.995 253 K CA -0.342 55.825 56.287 -0.200 0.000 0.840 253 K CB 1.178 33.410 32.500 -0.447 0.000 1.293 253 K HN 0.312 nan 8.250 nan 0.000 0.445 254 T N -2.456 112.053 114.554 -0.076 0.000 2.847 254 T HA 0.378 4.724 4.350 -0.006 0.000 0.279 254 T C 1.382 176.069 174.700 -0.022 0.000 0.984 254 T CA -0.129 61.948 62.100 -0.037 0.000 0.988 254 T CB 1.266 70.119 68.868 -0.024 0.000 1.040 254 T HN 0.476 nan 8.240 nan 0.000 0.528 255 A N 0.969 123.780 122.820 -0.016 0.000 1.940 255 A HA 0.143 4.459 4.320 -0.006 0.000 0.219 255 A C 2.637 180.216 177.584 -0.009 0.000 1.176 255 A CA 1.927 53.956 52.037 -0.013 0.000 0.631 255 A CB -1.588 17.395 19.000 -0.028 0.000 0.814 255 A HN 1.256 nan 8.150 nan 0.000 0.446 256 A N -0.630 122.183 122.820 -0.011 0.000 1.908 256 A HA -0.249 4.067 4.320 -0.006 0.000 0.218 256 A C 2.118 179.715 177.584 0.021 0.000 1.181 256 A CA 1.768 53.804 52.037 -0.001 0.000 0.627 256 A CB -0.611 18.389 19.000 0.000 0.000 0.818 256 A HN 0.665 nan 8.150 nan 0.000 0.445 257 Q N -0.789 119.023 119.800 0.020 0.000 2.119 257 Q HA -0.095 4.241 4.340 -0.006 0.000 0.201 257 Q C 1.973 178.057 176.000 0.139 0.000 0.972 257 Q CA 1.112 56.944 55.803 0.049 0.000 0.847 257 Q CB -0.221 28.513 28.738 -0.005 0.000 0.903 257 Q HN 0.601 nan 8.270 nan 0.000 0.433 258 I N 0.543 121.185 120.570 0.120 0.000 2.202 258 I HA -0.193 3.974 4.170 -0.006 0.000 0.242 258 I C 2.528 178.726 176.117 0.135 0.000 1.091 258 I CA 1.146 62.550 61.300 0.174 0.000 1.368 258 I CB -1.325 36.742 38.000 0.112 0.000 1.058 258 I HN 0.170 nan 8.210 nan 0.000 0.410 259 V N -0.870 119.094 119.914 0.083 0.000 2.515 259 V HA -0.185 3.931 4.120 -0.006 0.000 0.250 259 V C 2.343 178.530 176.094 0.154 0.000 1.058 259 V CA 1.317 63.682 62.300 0.109 0.000 1.064 259 V CB -0.979 30.873 31.823 0.048 0.000 0.675 259 V HN 0.280 nan 8.190 nan 0.000 0.461 260 L N -0.215 121.054 121.223 0.077 0.000 2.072 260 L HA -0.036 4.300 4.340 -0.006 0.000 0.205 260 L C 2.913 179.754 176.870 -0.049 0.000 1.079 260 L CA 1.899 56.749 54.840 0.017 0.000 0.752 260 L CB -0.606 41.436 42.059 -0.029 0.000 0.906 260 L HN 0.314 nan 8.230 nan 0.000 0.436 261 R N 0.386 120.850 120.500 -0.061 0.000 2.096 261 R HA -0.231 4.106 4.340 -0.006 0.000 0.235 261 R C 2.186 178.414 176.300 -0.119 0.000 1.127 261 R CA 1.559 57.534 56.100 -0.208 0.000 0.968 261 R CB -0.838 29.256 30.300 -0.343 0.000 0.861 261 R HN 0.253 nan 8.270 nan 0.000 0.440 262 F N 1.081 120.961 119.950 -0.118 0.000 2.065 262 F HA -0.248 4.275 4.527 -0.006 0.000 0.298 262 F C 1.734 177.487 175.800 -0.078 0.000 1.112 262 F CA 2.059 60.010 58.000 -0.083 0.000 1.212 262 F CB -0.602 38.380 39.000 -0.031 0.000 0.975 262 F HN 0.106 nan 8.300 nan 0.000 0.476 263 N N 1.062 119.623 118.700 -0.231 0.000 2.171 263 N HA -0.134 4.603 4.740 -0.006 0.000 0.184 263 N C 2.096 177.453 175.510 -0.255 0.000 1.021 263 N CA 1.859 54.705 53.050 -0.340 0.000 0.854 263 N CB -0.554 37.877 38.487 -0.094 0.000 0.994 263 N HN 0.645 nan 8.380 nan 0.000 0.426 264 I N -0.578 119.883 120.570 -0.183 0.000 2.394 264 I HA -0.172 3.994 4.170 -0.006 0.000 0.251 264 I C 2.216 178.230 176.117 -0.170 0.000 1.136 264 I CA 1.297 62.506 61.300 -0.152 0.000 1.425 264 I CB -0.408 37.499 38.000 -0.155 0.000 1.079 264 I HN 0.015 nan 8.210 nan 0.000 0.425 265 Q N 2.106 121.772 119.800 -0.224 0.000 2.291 265 Q HA -0.129 4.208 4.340 -0.006 0.000 0.205 265 Q C 1.904 177.787 176.000 -0.196 0.000 0.970 265 Q CA 1.305 56.985 55.803 -0.205 0.000 0.876 265 Q CB 0.044 28.650 28.738 -0.221 0.000 0.935 265 Q HN 0.717 nan 8.270 nan 0.000 0.455 266 R N -1.905 118.441 120.500 -0.258 0.000 2.507 266 R HA 0.291 4.627 4.340 -0.006 0.000 0.298 266 R C 0.697 176.894 176.300 -0.171 0.000 0.999 266 R CA 0.502 56.463 56.100 -0.232 0.000 1.082 266 R CB 0.275 30.371 30.300 -0.340 0.000 1.246 266 R HN 0.159 nan 8.270 nan 0.000 0.553 267 G N 0.623 109.342 108.800 -0.136 0.000 2.143 267 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.249 267 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.249 267 G C -0.071 174.783 174.900 -0.075 0.000 0.981 267 G CA 0.103 45.150 45.100 -0.088 0.000 0.665 267 G HN 0.197 nan 8.290 nan 0.000 0.528 268 V N 1.273 121.126 119.914 -0.101 0.000 2.407 268 V HA 0.496 4.613 4.120 -0.006 0.000 0.278 268 V C 1.078 177.155 176.094 -0.029 0.000 1.037 268 V CA -0.760 61.501 62.300 -0.065 0.000 0.900 268 V CB 1.732 33.497 31.823 -0.096 0.000 0.983 268 V HN 0.247 nan 8.190 nan 0.000 0.459 269 V N 6.293 126.217 119.914 0.016 0.000 2.637 269 V HA 0.237 4.353 4.120 -0.006 0.000 0.296 269 V C 0.190 176.325 176.094 0.067 0.000 1.046 269 V CA -0.034 62.301 62.300 0.059 0.000 1.066 269 V CB 1.444 33.329 31.823 0.103 0.000 0.968 269 V HN 0.754 nan 8.190 nan 0.000 0.483 270 V N 4.155 124.107 119.914 0.064 0.000 2.555 270 V HA 0.693 4.810 4.120 -0.006 0.000 0.302 270 V C -0.222 175.912 176.094 0.067 0.000 1.038 270 V CA -0.668 61.672 62.300 0.066 0.000 0.887 270 V CB 1.671 33.518 31.823 0.039 0.000 0.991 270 V HN 0.788 nan 8.190 nan 0.000 0.434 271 I N 1.056 121.677 120.570 0.085 0.000 2.976 271 I HA 0.513 4.679 4.170 -0.006 0.000 0.328 271 I C -2.458 173.723 176.117 0.106 0.000 1.396 271 I CA -1.869 59.468 61.300 0.062 0.000 0.869 271 I CB 1.080 39.103 38.000 0.038 0.000 2.156 271 I HN 0.413 nan 8.210 nan 0.000 0.595 272 P HA -0.031 nan 4.420 nan 0.000 0.265 272 P C -0.589 176.770 177.300 0.099 0.000 1.193 272 P CA 0.180 63.346 63.100 0.111 0.000 0.765 272 P CB 1.163 32.936 31.700 0.122 0.000 0.823 273 K N 2.275 122.699 120.400 0.040 0.000 2.185 273 K HA 0.453 4.769 4.320 -0.006 0.000 0.269 273 K C -1.107 175.465 176.600 -0.047 0.000 0.987 273 K CA -0.467 55.808 56.287 -0.019 0.000 0.865 273 K CB 0.955 33.386 32.500 -0.114 0.000 1.090 273 K HN 0.458 nan 8.250 nan 0.000 0.450 274 S N 4.703 120.403 115.700 0.001 0.000 2.562 274 S HA 0.478 4.945 4.470 -0.006 0.000 0.274 274 S C -0.759 173.999 174.600 0.263 0.000 1.160 274 S CA -0.630 57.593 58.200 0.039 0.000 0.933 274 S CB 0.494 63.734 63.200 0.067 0.000 1.100 274 S HN 0.595 nan 8.310 nan 0.000 0.468 275 F N 3.082 122.998 119.950 -0.056 0.000 2.708 275 F HA 0.329 4.852 4.527 -0.006 0.000 0.300 275 F C 1.073 176.844 175.800 -0.048 0.000 1.118 275 F CA -0.627 57.335 58.000 -0.064 0.000 1.307 275 F CB 0.462 39.418 39.000 -0.073 0.000 0.986 275 F HN 0.483 nan 8.300 nan 0.000 0.522 276 N N 1.859 120.643 118.700 0.139 0.000 2.392 276 N HA 0.091 4.827 4.740 -0.006 0.000 0.283 276 N C 0.823 176.363 175.510 0.051 0.000 1.003 276 N CA -0.212 52.881 53.050 0.072 0.000 0.892 276 N CB 1.852 40.370 38.487 0.053 0.000 1.193 276 N HN 0.204 nan 8.380 nan 0.000 0.487 277 L N 4.510 125.751 121.223 0.030 0.000 1.997 277 L HA -0.190 4.147 4.340 -0.006 0.000 0.216 277 L C 1.901 178.795 176.870 0.041 0.000 1.074 277 L CA 2.013 56.866 54.840 0.023 0.000 0.763 277 L CB -0.409 41.657 42.059 0.012 0.000 0.890 277 L HN 0.615 nan 8.230 nan 0.000 0.434 278 E N -0.127 120.098 120.200 0.041 0.000 2.077 278 E HA -0.192 4.155 4.350 -0.006 0.000 0.193 278 E C 2.365 179.004 176.600 0.065 0.000 0.989 278 E CA 1.394 57.824 56.400 0.049 0.000 0.800 278 E CB -0.293 29.428 29.700 0.036 0.000 0.746 278 E HN 0.600 nan 8.360 nan 0.000 0.452 279 R N 0.212 120.750 120.500 0.062 0.000 2.115 279 R HA 0.063 4.399 4.340 -0.006 0.000 0.226 279 R C 2.563 178.933 176.300 0.118 0.000 1.100 279 R CA 0.551 56.695 56.100 0.074 0.000 0.980 279 R CB -0.240 30.092 30.300 0.053 0.000 0.875 279 R HN 0.175 nan 8.270 nan 0.000 0.445 280 I N 1.205 121.843 120.570 0.114 0.000 2.226 280 I HA -0.304 3.863 4.170 -0.006 0.000 0.245 280 I C 2.067 178.354 176.117 0.285 0.000 1.100 280 I CA 1.552 62.942 61.300 0.150 0.000 1.374 280 I CB -0.151 37.866 38.000 0.029 0.000 1.057 280 I HN 0.129 nan 8.210 nan 0.000 0.413 281 K N 0.355 120.877 120.400 0.204 0.000 2.057 281 K HA -0.218 4.099 4.320 -0.006 0.000 0.206 281 K C 2.052 178.789 176.600 0.229 0.000 1.050 281 K CA 1.359 57.785 56.287 0.230 0.000 0.935 281 K CB -0.199 32.389 32.500 0.146 0.000 0.715 281 K HN 0.325 nan 8.250 nan 0.000 0.439 282 E N 1.345 121.640 120.200 0.159 0.000 2.058 282 E HA -0.221 4.126 4.350 -0.006 0.000 0.194 282 E C 1.520 178.191 176.600 0.118 0.000 0.997 282 E CA 1.307 57.774 56.400 0.112 0.000 0.801 282 E CB 0.060 29.803 29.700 0.072 0.000 0.746 282 E HN 0.206 nan 8.360 nan 0.000 0.450 283 N N -0.122 118.676 118.700 0.163 0.000 2.364 283 N HA -0.149 4.588 4.740 -0.006 0.000 0.183 283 N C 1.306 176.874 175.510 0.097 0.000 1.022 283 N CA 0.739 53.874 53.050 0.142 0.000 0.883 283 N CB -0.335 38.280 38.487 0.212 0.000 0.965 283 N HN 0.242 nan 8.380 nan 0.000 0.438 284 F N 1.619 121.556 119.950 -0.022 0.000 2.664 284 F HA 0.114 4.637 4.527 -0.005 0.000 0.296 284 F C 0.572 176.311 175.800 -0.102 0.000 1.125 284 F CA 0.260 58.152 58.000 -0.180 0.000 1.444 284 F CB 0.201 39.093 39.000 -0.180 0.000 1.114 284 F HN -0.142 nan 8.300 nan 0.000 0.576 285 Q N 2.207 121.993 119.800 -0.024 0.000 3.184 285 Q HA 0.179 4.515 4.340 -0.006 0.000 0.288 285 Q C 0.665 176.596 176.000 -0.114 0.000 1.412 285 Q CA 0.306 56.080 55.803 -0.047 0.000 0.991 285 Q CB -0.743 28.024 28.738 0.048 0.000 1.688 285 Q HN 0.698 nan 8.270 nan 0.000 0.554 286 I N -4.556 115.763 120.570 -0.419 0.000 3.817 286 I HA 0.285 4.451 4.170 -0.006 0.000 0.325 286 I C -0.271 175.394 176.117 -0.753 0.000 1.550 286 I CA -0.234 60.812 61.300 -0.423 0.000 1.100 286 I CB 0.128 37.793 38.000 -0.559 0.000 1.216 286 I HN -0.093 nan 8.210 nan 0.000 0.481 287 F N 1.680 121.518 119.950 -0.186 0.000 2.706 287 F HA 0.197 4.721 4.527 -0.006 0.000 0.313 287 F C 1.450 177.197 175.800 -0.088 0.000 1.096 287 F CA -0.392 57.486 58.000 -0.202 0.000 1.219 287 F CB 0.214 39.062 39.000 -0.254 0.000 1.051 287 F HN 0.184 nan 8.300 nan 0.000 0.568 288 D N 0.196 120.683 120.400 0.145 0.000 2.368 288 D HA 0.084 4.720 4.640 -0.006 0.000 0.218 288 D C 0.119 176.558 176.300 0.232 0.000 1.112 288 D CA 0.141 54.238 54.000 0.162 0.000 0.834 288 D CB -0.407 40.478 40.800 0.141 0.000 0.953 288 D HN 0.226 nan 8.370 nan 0.000 0.505 289 F N -0.567 119.323 119.950 -0.099 0.000 2.779 289 F HA 0.674 5.197 4.527 -0.006 0.000 0.316 289 F C -1.539 174.125 175.800 -0.228 0.000 1.164 289 F CA -1.283 56.618 58.000 -0.164 0.000 0.924 289 F CB 0.963 39.814 39.000 -0.249 0.000 1.348 289 F HN -0.118 nan 8.300 nan 0.000 0.467 290 S N 0.865 116.231 115.700 -0.557 0.000 2.618 290 S HA 0.827 5.293 4.470 -0.006 0.000 0.277 290 S C -1.693 172.605 174.600 -0.503 0.000 1.138 290 S CA -0.988 56.839 58.200 -0.621 0.000 0.844 290 S CB 1.785 64.817 63.200 -0.280 0.000 1.127 290 S HN 0.914 nan 8.310 nan 0.000 0.474 291 L N 2.303 123.316 121.223 -0.349 0.000 2.325 291 L HA 0.544 4.880 4.340 -0.006 0.000 0.279 291 L C 1.009 177.874 176.870 -0.008 0.000 1.054 291 L CA -0.700 54.070 54.840 -0.117 0.000 0.804 291 L CB 1.891 43.926 42.059 -0.040 0.000 1.200 291 L HN 1.024 nan 8.230 nan 0.000 0.436 292 T N -2.202 112.410 114.554 0.096 0.000 2.766 292 T HA 0.087 4.433 4.350 -0.006 0.000 0.295 292 T C 0.986 175.721 174.700 0.058 0.000 1.024 292 T CA -0.684 61.465 62.100 0.082 0.000 1.018 292 T CB 0.986 69.921 68.868 0.112 0.000 1.002 292 T HN 0.519 nan 8.240 nan 0.000 0.532 293 E N 0.752 120.976 120.200 0.042 0.000 2.153 293 E HA -0.115 4.232 4.350 -0.006 0.000 0.194 293 E C 2.013 178.642 176.600 0.048 0.000 0.988 293 E CA 1.255 57.676 56.400 0.035 0.000 0.811 293 E CB -0.226 29.487 29.700 0.021 0.000 0.746 293 E HN 0.752 nan 8.360 nan 0.000 0.466 294 E N 0.826 121.057 120.200 0.051 0.000 2.107 294 E HA -0.117 4.230 4.350 -0.006 0.000 0.191 294 E C 1.941 178.578 176.600 0.062 0.000 0.982 294 E CA 0.867 57.297 56.400 0.049 0.000 0.809 294 E CB -0.112 29.615 29.700 0.044 0.000 0.756 294 E HN 0.350 nan 8.360 nan 0.000 0.459 295 E N -0.197 120.053 120.200 0.084 0.000 2.106 295 E HA -0.128 4.218 4.350 -0.006 0.000 0.192 295 E C 1.827 178.486 176.600 0.099 0.000 0.984 295 E CA 0.832 57.291 56.400 0.098 0.000 0.806 295 E CB -0.033 29.758 29.700 0.151 0.000 0.750 295 E HN 0.187 nan 8.360 nan 0.000 0.458 296 M N 0.736 120.410 119.600 0.123 0.000 2.159 296 M HA -0.147 4.329 4.480 -0.006 0.000 0.263 296 M C 1.903 178.308 176.300 0.175 0.000 1.063 296 M CA 1.561 56.986 55.300 0.208 0.000 1.110 296 M CB -0.583 32.108 32.600 0.153 0.000 1.374 296 M HN 0.004 nan 8.290 nan 0.000 0.411 297 K N -0.107 120.351 120.400 0.097 0.000 2.103 297 K HA -0.129 4.187 4.320 -0.006 0.000 0.204 297 K C 1.549 178.167 176.600 0.030 0.000 1.052 297 K CA 0.988 57.314 56.287 0.064 0.000 0.945 297 K CB -0.094 32.432 32.500 0.042 0.000 0.722 297 K HN 0.258 nan 8.250 nan 0.000 0.443 298 D N 1.187 121.601 120.400 0.023 0.000 2.123 298 D HA -0.143 4.494 4.640 -0.006 0.000 0.196 298 D C 1.871 178.142 176.300 -0.048 0.000 0.992 298 D CA 1.142 55.141 54.000 -0.001 0.000 0.833 298 D CB -0.140 40.667 40.800 0.013 0.000 0.954 298 D HN 0.190 nan 8.370 nan 0.000 0.455 299 I N 0.889 121.393 120.570 -0.109 0.000 2.353 299 I HA -0.170 3.997 4.170 -0.006 0.000 0.248 299 I C 2.239 178.139 176.117 -0.361 0.000 1.119 299 I CA 0.838 61.945 61.300 -0.322 0.000 1.417 299 I CB -0.207 37.424 38.000 -0.615 0.000 1.078 299 I HN -0.059 nan 8.210 nan 0.000 0.421 300 E N 1.156 121.256 120.200 -0.166 0.000 2.118 300 E HA -0.217 4.130 4.350 -0.006 0.000 0.195 300 E C 2.226 178.809 176.600 -0.029 0.000 0.992 300 E CA 1.259 57.654 56.400 -0.008 0.000 0.804 300 E CB -0.170 29.602 29.700 0.122 0.000 0.741 300 E HN 0.507 nan 8.360 nan 0.000 0.458 301 A N 0.728 123.530 122.820 -0.030 0.000 2.216 301 A HA -0.080 4.236 4.320 -0.006 0.000 0.214 301 A C 1.921 179.496 177.584 -0.016 0.000 1.160 301 A CA 0.621 52.646 52.037 -0.019 0.000 0.725 301 A CB -0.374 18.618 19.000 -0.012 0.000 0.784 301 A HN 0.152 nan 8.150 nan 0.000 0.472 302 L N -0.539 120.677 121.223 -0.012 0.000 2.492 302 L HA -0.009 4.328 4.340 -0.006 0.000 0.223 302 L C 0.824 177.740 176.870 0.077 0.000 1.132 302 L CA -0.237 54.638 54.840 0.058 0.000 0.850 302 L CB -0.649 41.489 42.059 0.132 0.000 0.966 302 L HN 0.359 nan 8.230 nan 0.000 0.454 303 N N 1.588 120.305 118.700 0.029 0.000 2.365 303 N HA -0.109 4.627 4.740 -0.006 0.000 0.265 303 N C 0.661 176.152 175.510 -0.031 0.000 1.288 303 N CA 0.793 53.850 53.050 0.010 0.000 0.869 303 N CB 0.541 38.996 38.487 -0.054 0.000 1.071 303 N HN 0.111 nan 8.380 nan 0.000 0.480 304 K N 2.185 122.568 120.400 -0.028 0.000 2.360 304 K HA 0.061 4.377 4.320 -0.006 0.000 0.196 304 K C 0.152 176.745 176.600 -0.011 0.000 1.049 304 K CA -0.087 56.154 56.287 -0.077 0.000 1.049 304 K CB 0.149 32.531 32.500 -0.196 0.000 0.881 304 K HN 0.680 nan 8.250 nan 0.000 0.542 305 N N 0.843 119.567 118.700 0.040 0.000 2.747 305 N HA -0.154 4.582 4.740 -0.006 0.000 0.249 305 N C -1.618 174.076 175.510 0.306 0.000 1.107 305 N CA 0.472 53.590 53.050 0.113 0.000 0.707 305 N CB -1.129 37.366 38.487 0.014 0.000 1.054 305 N HN -0.063 nan 8.380 nan 0.000 0.555 306 V N 1.130 121.202 119.914 0.264 0.000 2.487 306 V HA 0.473 4.589 4.120 -0.006 0.000 0.298 306 V C 0.630 176.595 176.094 -0.214 0.000 1.028 306 V CA -0.724 61.577 62.300 0.002 0.000 0.860 306 V CB 1.761 33.517 31.823 -0.111 0.000 0.991 306 V HN 0.153 nan 8.190 nan 0.000 0.427 307 R N 2.906 123.097 120.500 -0.516 0.000 2.500 307 R HA 0.469 4.805 4.340 -0.006 0.000 0.275 307 R C 0.174 176.275 176.300 -0.332 0.000 1.051 307 R CA -0.267 55.408 56.100 -0.709 0.000 1.088 307 R CB 1.069 30.846 30.300 -0.870 0.000 1.063 307 R HN 0.653 nan 8.270 nan 0.000 0.511 308 F N 0.160 120.081 119.950 -0.049 0.000 2.387 308 F HA 0.063 4.586 4.527 -0.006 0.000 0.294 308 F C 0.780 176.603 175.800 0.040 0.000 1.093 308 F CA 0.085 58.106 58.000 0.034 0.000 1.420 308 F CB 0.780 39.823 39.000 0.072 0.000 1.086 308 F HN 0.118 nan 8.300 nan 0.000 0.531 309 V N 1.104 121.135 119.914 0.195 0.000 2.257 309 V HA 0.135 4.252 4.120 -0.006 0.000 0.269 309 V C 0.194 176.369 176.094 0.134 0.000 1.040 309 V CA -0.317 62.107 62.300 0.207 0.000 0.813 309 V CB 0.738 32.740 31.823 0.299 0.000 1.065 309 V HN 0.233 nan 8.190 nan 0.000 0.457 310 E N 3.580 123.884 120.200 0.174 0.000 2.447 310 E HA 0.238 4.584 4.350 -0.006 0.000 0.195 310 E C 0.657 177.550 176.600 0.489 0.000 1.028 310 E CA -0.064 56.489 56.400 0.255 0.000 0.876 310 E CB 0.290 30.091 29.700 0.167 0.000 0.885 310 E HN 0.646 nan 8.360 nan 0.000 0.500 311 L N 1.227 122.671 121.223 0.367 0.000 3.742 311 L HA -0.277 4.059 4.340 -0.006 0.000 0.431 311 L C 1.030 178.018 176.870 0.196 0.000 1.220 311 L CA -0.199 54.808 54.840 0.278 0.000 0.863 311 L CB -1.653 40.693 42.059 0.479 0.000 1.751 311 L HN 0.314 nan 8.230 nan 0.000 0.922 312 L N -0.366 120.912 121.223 0.091 0.000 2.187 312 L HA -0.226 4.111 4.340 -0.006 0.000 0.213 312 L C 2.668 179.463 176.870 -0.126 0.000 1.100 312 L CA 1.803 56.636 54.840 -0.011 0.000 0.765 312 L CB -0.390 41.673 42.059 0.006 0.000 0.904 312 L HN 0.683 nan 8.230 nan 0.000 0.437 313 M N -1.994 117.443 119.600 -0.272 0.000 2.460 313 M HA -0.166 4.310 4.480 -0.006 0.000 0.263 313 M C 0.840 176.923 176.300 -0.362 0.000 1.071 313 M CA 1.580 56.684 55.300 -0.325 0.000 1.096 313 M CB -0.775 31.524 32.600 -0.501 0.000 1.408 313 M HN 0.279 nan 8.290 nan 0.000 0.463 314 W N 2.550 123.780 121.300 -0.117 0.000 2.771 314 W HA 0.323 4.979 4.660 -0.006 0.000 0.412 314 W C 1.692 178.128 176.519 -0.137 0.000 0.965 314 W CA -0.464 56.825 57.345 -0.093 0.000 2.045 314 W CB -0.864 28.584 29.460 -0.021 0.000 1.176 314 W HN 0.485 nan 8.180 nan 0.000 0.634 315 R N 1.200 121.540 120.500 -0.268 0.000 2.241 315 R HA -0.132 4.204 4.340 -0.006 0.000 0.224 315 R C 0.936 177.134 176.300 -0.169 0.000 1.101 315 R CA 1.935 57.533 56.100 -0.836 0.000 0.995 315 R CB -0.640 29.301 30.300 -0.598 0.000 0.870 315 R HN 0.015 nan 8.270 nan 0.000 0.463 316 D N -0.370 120.082 120.400 0.087 0.000 2.339 316 D HA -0.105 4.531 4.640 -0.006 0.000 0.217 316 D C 0.144 176.587 176.300 0.237 0.000 1.050 316 D CA -0.090 54.024 54.000 0.189 0.000 0.856 316 D CB -0.463 40.468 40.800 0.219 0.000 0.922 316 D HN 0.255 nan 8.370 nan 0.000 0.518 317 H N 1.796 120.921 119.070 0.092 0.000 2.803 317 H HA 0.088 4.641 4.556 -0.006 0.000 0.330 317 H C -1.571 173.734 175.328 -0.038 0.000 1.057 317 H CA -1.102 54.839 56.048 -0.179 0.000 1.458 317 H CB 1.817 31.259 29.762 -0.533 0.000 1.470 317 H HN -0.201 nan 8.280 nan 0.000 0.560 318 P HA -0.145 nan 4.420 nan 0.000 0.217 318 P C 0.484 177.857 177.300 0.122 0.000 1.148 318 P CA 1.273 64.376 63.100 0.004 0.000 0.828 318 P CB 0.404 32.039 31.700 -0.108 0.000 0.783 319 E N -2.170 118.210 120.200 0.300 0.000 2.451 319 E HA 0.055 4.401 4.350 -0.006 0.000 0.194 319 E C -0.141 176.397 176.600 -0.102 0.000 1.027 319 E CA -0.680 55.744 56.400 0.039 0.000 0.914 319 E CB -0.700 28.953 29.700 -0.079 0.000 1.054 319 E HN 0.396 nan 8.360 nan 0.000 0.461 320 Y N 3.557 123.786 120.300 -0.119 0.000 2.721 320 Y HA -0.033 4.513 4.550 -0.006 0.000 0.329 320 Y C -1.151 174.527 175.900 -0.369 0.000 1.211 320 Y CA -0.878 57.048 58.100 -0.289 0.000 1.512 320 Y CB 0.917 39.230 38.460 -0.244 0.000 1.249 320 Y HN -0.011 nan 8.280 nan 0.000 0.549 321 P HA -0.085 nan 4.420 nan 0.000 0.231 321 P C 0.494 177.473 177.300 -0.535 0.000 1.168 321 P CA 1.164 63.802 63.100 -0.770 0.000 0.779 321 P CB 0.020 31.257 31.700 -0.772 0.000 0.844 322 F N -1.419 118.016 119.950 -0.858 0.000 2.732 322 F HA 0.134 4.658 4.527 -0.006 0.000 0.303 322 F C 2.323 178.104 175.800 -0.031 0.000 1.110 322 F CA -0.491 57.267 58.000 -0.403 0.000 1.355 322 F CB -0.382 38.375 39.000 -0.406 0.000 1.081 322 F HN -0.034 nan 8.300 nan 0.000 0.565 323 H N -0.063 119.173 119.070 0.276 0.000 2.372 323 H HA 0.001 4.553 4.556 -0.006 0.000 0.301 323 H C 0.506 175.924 175.328 0.149 0.000 1.065 323 H CA 0.687 56.893 56.048 0.263 0.000 1.364 323 H CB -0.329 29.571 29.762 0.230 0.000 1.406 323 H HN 0.110 nan 8.280 nan 0.000 0.521 324 D N 0.909 121.434 120.400 0.209 0.000 2.382 324 D HA -0.063 4.573 4.640 -0.006 0.000 0.240 324 D C 1.545 177.914 176.300 0.115 0.000 1.146 324 D CA 0.107 54.163 54.000 0.094 0.000 0.897 324 D CB 1.047 41.832 40.800 -0.025 0.000 1.197 324 D HN 0.328 nan 8.370 nan 0.000 0.432 325 E N 0.976 121.233 120.200 0.095 0.000 2.097 325 E HA -0.209 4.138 4.350 -0.006 0.000 0.196 325 E C -0.172 176.591 176.600 0.272 0.000 1.000 325 E CA 1.399 57.906 56.400 0.178 0.000 0.804 325 E CB 0.179 30.007 29.700 0.213 0.000 0.740 325 E HN 0.614 nan 8.360 nan 0.000 0.454 326 Y N 0.000 120.314 120.300 0.024 0.000 2.660 326 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 326 Y CA 0.000 58.106 58.100 0.011 0.000 1.940 326 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758