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 1tcu_1_A DATA FIRST_RESID 3 DATA SEQUENCE ESVTANIENV KKVAHHIQKL TSIVPEIGII CGSGLGKLAD GVKDKITIPY DATA SEQUENCE TKIPNFPQTS XXXHSGNLIF GTLSGRKVVV MQGRFHMYEG YSNDTVALPI DATA SEQUENCE RVMKLLGVKI LMVSNAAGGL NRSLKLGDFV ILKDHIYLPG LGLNNILVGP DATA SEQUENCE NQEAFGTRFP ALSNAYDRDL RKLAVQVAEE NGFGNLVHQG VYVMNGGPCY DATA SEQUENCE ETPAECTMLL NMGCDVVGMS TIPEVVIARH CGIQVFAVSL VTNISVLDVE DATA SEQUENCE SDLKPNHEEV LATGAQRAEL MQSWFEKIIE KLPKD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.583 176.600 -0.028 0.000 1.382 3 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 3 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 4 S N 1.178 116.853 115.700 -0.041 0.000 2.593 4 S HA 0.452 4.926 4.470 0.008 0.000 0.269 4 S C 0.500 175.052 174.600 -0.081 0.000 1.334 4 S CA -0.225 57.931 58.200 -0.073 0.000 1.015 4 S CB 0.855 63.994 63.200 -0.101 0.000 0.912 4 S HN 0.780 nan 8.310 nan 0.000 0.541 5 V N 3.104 122.957 119.914 -0.101 0.000 2.583 5 V HA 0.446 4.570 4.120 0.008 0.000 0.287 5 V C 0.445 176.475 176.094 -0.107 0.000 1.051 5 V CA -0.606 61.641 62.300 -0.090 0.000 1.010 5 V CB 0.365 32.137 31.823 -0.084 0.000 0.988 5 V HN 0.835 nan 8.190 nan 0.000 0.478 6 T N 4.657 119.163 114.554 -0.080 0.000 2.934 6 T HA 0.331 4.685 4.350 0.008 0.000 0.306 6 T C 0.913 175.556 174.700 -0.095 0.000 1.042 6 T CA 0.599 62.651 62.100 -0.081 0.000 1.145 6 T CB 0.999 69.837 68.868 -0.051 0.000 0.982 6 T HN 1.357 nan 8.240 nan 0.000 0.544 7 A N 3.954 126.697 122.820 -0.129 0.000 3.033 7 A HA 0.235 4.559 4.320 0.008 0.000 0.250 7 A C 0.830 178.359 177.584 -0.092 0.000 1.633 7 A CA -0.860 51.075 52.037 -0.170 0.000 1.290 7 A CB -0.975 17.864 19.000 -0.267 0.000 1.048 7 A HN 0.844 nan 8.150 nan 0.000 0.648 8 N N -0.846 117.863 118.700 0.015 0.000 2.413 8 N HA 0.261 5.006 4.740 0.008 0.000 0.266 8 N C 0.615 176.284 175.510 0.266 0.000 1.238 8 N CA -0.887 52.250 53.050 0.144 0.000 0.972 8 N CB 0.252 38.782 38.487 0.070 0.000 1.210 8 N HN -0.002 nan 8.380 nan 0.000 0.547 9 I N -0.287 120.447 120.570 0.274 0.000 2.361 9 I HA -0.152 4.022 4.170 0.008 0.000 0.251 9 I C 1.476 177.627 176.117 0.058 0.000 1.133 9 I CA 1.503 62.887 61.300 0.141 0.000 1.413 9 I CB -0.581 37.349 38.000 -0.116 0.000 1.073 9 I HN 0.595 nan 8.210 nan 0.000 0.424 10 E N 0.526 120.748 120.200 0.037 0.000 2.028 10 E HA -0.164 4.191 4.350 0.008 0.000 0.191 10 E C 2.016 178.616 176.600 -0.000 0.000 0.988 10 E CA 1.431 57.836 56.400 0.009 0.000 0.799 10 E CB -0.369 29.337 29.700 0.010 0.000 0.755 10 E HN 0.443 nan 8.360 nan 0.000 0.447 11 N N -0.176 118.530 118.700 0.010 0.000 2.188 11 N HA -0.088 4.656 4.740 0.008 0.000 0.184 11 N C 1.764 177.266 175.510 -0.012 0.000 1.018 11 N CA 0.768 53.813 53.050 -0.009 0.000 0.858 11 N CB -0.222 38.250 38.487 -0.025 0.000 0.989 11 N HN 0.014 nan 8.380 nan 0.000 0.426 12 V N 1.394 121.323 119.914 0.024 0.000 2.453 12 V HA -0.134 3.990 4.120 0.008 0.000 0.247 12 V C 2.187 178.277 176.094 -0.005 0.000 1.048 12 V CA 1.311 63.636 62.300 0.042 0.000 1.049 12 V CB -0.313 31.612 31.823 0.170 0.000 0.672 12 V HN 0.265 nan 8.190 nan 0.000 0.457 13 K N -0.028 120.328 120.400 -0.074 0.000 2.097 13 K HA -0.171 4.154 4.320 0.008 0.000 0.206 13 K C 2.279 178.581 176.600 -0.497 0.000 1.049 13 K CA 1.305 57.389 56.287 -0.340 0.000 0.933 13 K CB -0.159 32.149 32.500 -0.321 0.000 0.717 13 K HN 0.404 nan 8.250 nan 0.000 0.442 14 K N 0.425 120.709 120.400 -0.194 0.000 2.057 14 K HA -0.112 4.212 4.320 0.008 0.000 0.207 14 K C 2.072 178.684 176.600 0.021 0.000 1.049 14 K CA 1.207 57.461 56.287 -0.055 0.000 0.931 14 K CB -0.094 32.410 32.500 0.005 0.000 0.714 14 K HN -0.046 nan 8.250 nan 0.000 0.440 15 V N 1.335 121.260 119.914 0.018 0.000 2.295 15 V HA -0.247 3.878 4.120 0.008 0.000 0.246 15 V C 2.359 178.528 176.094 0.125 0.000 1.049 15 V CA 2.057 64.409 62.300 0.087 0.000 1.024 15 V CB -0.637 31.252 31.823 0.111 0.000 0.648 15 V HN 0.354 nan 8.190 nan 0.000 0.447 16 A N -1.081 121.779 122.820 0.066 0.000 1.933 16 A HA -0.249 4.076 4.320 0.008 0.000 0.218 16 A C 1.996 179.679 177.584 0.165 0.000 1.175 16 A CA 1.948 54.046 52.037 0.102 0.000 0.628 16 A CB -0.851 18.186 19.000 0.062 0.000 0.814 16 A HN 0.745 nan 8.150 nan 0.000 0.444 17 H N -2.665 116.457 119.070 0.086 0.000 2.389 17 H HA -0.122 4.439 4.556 0.008 0.000 0.299 17 H C 2.177 177.534 175.328 0.048 0.000 1.081 17 H CA 0.944 57.023 56.048 0.052 0.000 1.345 17 H CB -0.060 29.730 29.762 0.047 0.000 1.393 17 H HN 0.632 nan 8.280 nan 0.000 0.520 18 H N 1.124 120.270 119.070 0.128 0.000 2.387 18 H HA -0.088 4.473 4.556 0.007 0.000 0.299 18 H C 2.122 177.458 175.328 0.015 0.000 1.090 18 H CA 1.289 57.373 56.048 0.060 0.000 1.332 18 H CB 0.059 29.853 29.762 0.054 0.000 1.386 18 H HN 0.342 nan 8.280 nan 0.000 0.516 19 I N 0.587 121.256 120.570 0.165 0.000 2.353 19 I HA -0.233 3.942 4.170 0.008 0.000 0.248 19 I C 2.437 178.484 176.117 -0.116 0.000 1.119 19 I CA 0.917 62.233 61.300 0.028 0.000 1.417 19 I CB -0.175 37.856 38.000 0.052 0.000 1.078 19 I HN 0.239 nan 8.210 nan 0.000 0.421 20 Q N 0.476 120.245 119.800 -0.052 0.000 2.369 20 Q HA -0.125 4.219 4.340 0.008 0.000 0.206 20 Q C 1.891 177.825 176.000 -0.110 0.000 0.963 20 Q CA 0.843 56.597 55.803 -0.082 0.000 0.894 20 Q CB 0.120 28.857 28.738 -0.002 0.000 0.965 20 Q HN 0.450 nan 8.270 nan 0.000 0.475 21 K N 0.002 120.326 120.400 -0.127 0.000 2.305 21 K HA 0.036 4.361 4.320 0.008 0.000 0.199 21 K C 1.610 178.115 176.600 -0.159 0.000 1.047 21 K CA 0.512 56.710 56.287 -0.150 0.000 0.976 21 K CB 0.333 32.718 32.500 -0.192 0.000 0.765 21 K HN 0.213 nan 8.250 nan 0.000 0.474 22 L N 0.080 121.198 121.223 -0.175 0.000 2.446 22 L HA 0.055 4.400 4.340 0.008 0.000 0.219 22 L C 0.941 177.711 176.870 -0.166 0.000 1.116 22 L CA 0.369 55.120 54.840 -0.148 0.000 0.844 22 L CB 0.415 42.406 42.059 -0.114 0.000 0.970 22 L HN -0.011 nan 8.230 nan 0.000 0.457 23 T N -1.888 112.533 114.554 -0.222 0.000 3.012 23 T HA 0.199 4.553 4.350 0.008 0.000 0.330 23 T C 0.533 175.111 174.700 -0.204 0.000 1.321 23 T CA -0.139 61.812 62.100 -0.248 0.000 1.067 23 T CB 1.594 70.183 68.868 -0.464 0.000 1.235 23 T HN 0.053 nan 8.240 nan 0.000 0.479 24 S N 3.179 118.802 115.700 -0.129 0.000 2.548 24 S HA 0.302 4.777 4.470 0.008 0.000 0.215 24 S C 0.789 175.356 174.600 -0.055 0.000 0.976 24 S CA -0.248 57.903 58.200 -0.082 0.000 0.908 24 S CB -0.553 62.617 63.200 -0.050 0.000 0.781 24 S HN 0.704 nan 8.310 nan 0.000 0.519 25 I N 3.038 123.572 120.570 -0.061 0.000 2.581 25 I HA 0.074 4.248 4.170 0.008 0.000 0.285 25 I C -0.542 175.626 176.117 0.085 0.000 1.129 25 I CA -0.188 61.134 61.300 0.037 0.000 1.397 25 I CB 0.737 38.812 38.000 0.126 0.000 1.399 25 I HN 0.016 nan 8.210 nan 0.000 0.537 26 V N 9.509 129.479 119.914 0.092 0.000 2.320 26 V HA 0.234 4.359 4.120 0.008 0.000 0.265 26 V C -1.817 174.357 176.094 0.134 0.000 1.048 26 V CA -1.566 60.800 62.300 0.110 0.000 0.865 26 V CB 0.433 32.294 31.823 0.064 0.000 1.043 26 V HN 0.602 nan 8.190 nan 0.000 0.474 27 P HA 0.214 nan 4.420 nan 0.000 0.275 27 P C 0.190 177.537 177.300 0.077 0.000 1.227 27 P CA -0.269 62.907 63.100 0.127 0.000 0.781 27 P CB 1.148 32.915 31.700 0.111 0.000 0.906 28 E N 1.802 122.030 120.200 0.046 0.000 2.490 28 E HA 0.217 4.571 4.350 0.008 0.000 0.209 28 E C 0.061 176.669 176.600 0.014 0.000 0.971 28 E CA -0.092 56.325 56.400 0.029 0.000 0.988 28 E CB 0.178 29.890 29.700 0.020 0.000 1.029 28 E HN 0.341 nan 8.360 nan 0.000 0.496 29 I N 1.408 121.983 120.570 0.008 0.000 2.499 29 I HA 0.423 4.598 4.170 0.008 0.000 0.288 29 I C -0.200 175.913 176.117 -0.008 0.000 1.048 29 I CA -1.079 60.220 61.300 -0.002 0.000 1.062 29 I CB 2.256 40.250 38.000 -0.010 0.000 1.238 29 I HN 0.062 nan 8.210 nan 0.000 0.426 30 G N 6.877 115.676 108.800 -0.002 0.000 2.356 30 G HA2 0.791 4.756 3.960 0.008 0.000 0.322 30 G HA3 0.791 4.756 3.960 0.008 0.000 0.322 30 G C -0.808 174.104 174.900 0.021 0.000 1.125 30 G CA -0.394 44.700 45.100 -0.011 0.000 0.885 30 G HN 0.476 nan 8.290 nan 0.000 0.467 31 I N 1.918 122.500 120.570 0.020 0.000 2.466 31 I HA 0.347 4.522 4.170 0.008 0.000 0.289 31 I C -0.553 175.589 176.117 0.042 0.000 1.026 31 I CA -0.652 60.690 61.300 0.071 0.000 1.078 31 I CB 2.388 40.446 38.000 0.097 0.000 1.249 31 I HN 0.217 nan 8.210 nan 0.000 0.429 32 I N 5.202 125.804 120.570 0.053 0.000 2.312 32 I HA 0.246 4.421 4.170 0.008 0.000 0.290 32 I C -0.336 175.782 176.117 0.002 0.000 1.008 32 I CA -0.394 60.920 61.300 0.024 0.000 1.226 32 I CB 1.241 39.247 38.000 0.011 0.000 1.371 32 I HN 0.570 nan 8.210 nan 0.000 0.468 33 C N 6.327 125.616 119.300 -0.018 0.000 2.416 33 C HA 0.477 4.941 4.460 0.008 0.000 0.355 33 C C 1.247 176.224 174.990 -0.022 0.000 1.211 33 C CA -0.338 58.651 59.018 -0.049 0.000 1.699 33 C CB -1.232 26.478 27.740 -0.050 0.000 2.310 33 C HN 0.983 nan 8.230 nan 0.000 0.539 34 G N 2.085 110.874 108.800 -0.018 0.000 2.940 34 G HA2 0.453 4.418 3.960 0.008 0.000 0.164 34 G HA3 0.453 4.418 3.960 0.008 0.000 0.164 34 G C -0.119 174.800 174.900 0.032 0.000 1.326 34 G CA -0.160 44.964 45.100 0.040 0.000 1.020 34 G HN 0.634 nan 8.290 nan 0.000 0.586 35 S N -0.711 115.034 115.700 0.075 0.000 2.549 35 S HA 0.398 4.872 4.470 0.008 0.000 0.286 35 S C 1.454 176.085 174.600 0.052 0.000 1.314 35 S CA 1.324 59.569 58.200 0.075 0.000 1.062 35 S CB -0.006 63.263 63.200 0.115 0.000 0.865 35 S HN 2.168 nan 8.310 nan 0.000 0.498 36 G N 3.341 112.166 108.800 0.042 0.000 2.179 36 G HA2 -0.193 3.772 3.960 0.008 0.000 0.260 36 G HA3 -0.193 3.772 3.960 0.008 0.000 0.260 36 G C 0.323 175.190 174.900 -0.055 0.000 0.977 36 G CA 0.450 45.574 45.100 0.039 0.000 0.641 36 G HN 0.747 nan 8.290 nan 0.000 0.533 37 L N 0.675 121.841 121.223 -0.095 0.000 3.289 37 L HA 0.365 4.710 4.340 0.008 0.000 0.291 37 L C 2.246 179.064 176.870 -0.087 0.000 1.279 37 L CA 0.356 55.103 54.840 -0.156 0.000 1.025 37 L CB 0.321 42.216 42.059 -0.273 0.000 1.413 37 L HN 0.202 nan 8.230 nan 0.000 0.593 38 G N 0.239 109.011 108.800 -0.047 0.000 2.448 38 G HA2 -0.186 3.779 3.960 0.008 0.000 0.219 38 G HA3 -0.186 3.779 3.960 0.008 0.000 0.219 38 G C 1.412 176.293 174.900 -0.032 0.000 1.127 38 G CA 0.440 45.522 45.100 -0.031 0.000 0.766 38 G HN 0.271 nan 8.290 nan 0.000 0.552 39 K N -0.430 119.949 120.400 -0.034 0.000 2.372 39 K HA 0.268 4.592 4.320 0.008 0.000 0.200 39 K C 1.775 178.357 176.600 -0.030 0.000 1.022 39 K CA -0.450 55.821 56.287 -0.026 0.000 1.125 39 K CB 0.327 32.817 32.500 -0.017 0.000 0.855 39 K HN 0.190 nan 8.250 nan 0.000 0.524 40 L N 1.499 122.694 121.223 -0.046 0.000 2.079 40 L HA -0.159 4.186 4.340 0.008 0.000 0.210 40 L C 2.154 179.010 176.870 -0.023 0.000 1.081 40 L CA 1.746 56.560 54.840 -0.043 0.000 0.752 40 L CB -0.488 41.528 42.059 -0.073 0.000 0.896 40 L HN 0.156 nan 8.230 nan 0.000 0.433 41 A N -0.818 121.985 122.820 -0.027 0.000 1.978 41 A HA -0.253 4.072 4.320 0.008 0.000 0.220 41 A C 1.910 179.489 177.584 -0.009 0.000 1.170 41 A CA 1.944 53.969 52.037 -0.020 0.000 0.636 41 A CB -0.842 18.141 19.000 -0.028 0.000 0.810 41 A HN 0.545 nan 8.150 nan 0.000 0.448 42 D N -0.226 120.168 120.400 -0.009 0.000 2.123 42 D HA -0.079 4.565 4.640 0.008 0.000 0.196 42 D C 2.005 178.307 176.300 0.004 0.000 0.992 42 D CA 1.556 55.555 54.000 -0.002 0.000 0.833 42 D CB -0.709 40.089 40.800 -0.003 0.000 0.954 42 D HN 0.438 nan 8.370 nan 0.000 0.455 43 G N 0.062 108.866 108.800 0.006 0.000 2.679 43 G HA2 -0.029 3.935 3.960 0.008 0.000 0.212 43 G HA3 -0.029 3.935 3.960 0.008 0.000 0.212 43 G C 0.482 175.392 174.900 0.017 0.000 1.137 43 G CA 0.008 45.117 45.100 0.014 0.000 0.787 43 G HN 0.159 nan 8.290 nan 0.000 0.534 44 V N 1.096 121.019 119.914 0.014 0.000 2.439 44 V HA 0.255 4.379 4.120 0.008 0.000 0.271 44 V C 0.137 176.245 176.094 0.022 0.000 1.040 44 V CA -0.411 61.900 62.300 0.019 0.000 1.002 44 V CB 0.874 32.706 31.823 0.014 0.000 1.000 44 V HN 0.089 nan 8.190 nan 0.000 0.477 45 K N 2.528 122.943 120.400 0.025 0.000 2.087 45 K HA 0.435 4.759 4.320 0.008 0.000 0.255 45 K C 0.220 176.838 176.600 0.030 0.000 0.988 45 K CA -0.492 55.810 56.287 0.025 0.000 0.915 45 K CB 0.300 32.813 32.500 0.022 0.000 1.043 45 K HN 0.671 nan 8.250 nan 0.000 0.457 46 D N 0.367 120.783 120.400 0.027 0.000 2.686 46 D HA -0.211 4.434 4.640 0.008 0.000 0.235 46 D C -0.914 175.411 176.300 0.041 0.000 1.160 46 D CA 1.109 55.126 54.000 0.029 0.000 0.645 46 D CB -0.884 39.933 40.800 0.028 0.000 1.039 46 D HN 0.522 nan 8.370 nan 0.000 0.423 47 K N -0.267 120.158 120.400 0.041 0.000 2.095 47 K HA 0.681 5.006 4.320 0.008 0.000 0.252 47 K C -0.370 176.265 176.600 0.059 0.000 0.977 47 K CA -1.028 55.294 56.287 0.059 0.000 0.900 47 K CB 1.819 34.348 32.500 0.047 0.000 1.060 47 K HN 0.094 nan 8.250 nan 0.000 0.449 48 I N 1.049 121.673 120.570 0.091 0.000 2.497 48 I HA 0.192 4.367 4.170 0.008 0.000 0.284 48 I C -1.456 174.726 176.117 0.109 0.000 1.060 48 I CA -0.133 61.213 61.300 0.077 0.000 1.071 48 I CB 1.985 40.016 38.000 0.052 0.000 1.216 48 I HN 0.729 nan 8.210 nan 0.000 0.442 49 T N 8.482 123.073 114.554 0.063 0.000 2.743 49 T HA 0.555 4.909 4.350 0.008 0.000 0.293 49 T C 0.129 174.855 174.700 0.044 0.000 0.945 49 T CA 0.027 62.156 62.100 0.048 0.000 1.030 49 T CB 0.210 69.083 68.868 0.009 0.000 0.912 49 T HN 0.380 nan 8.240 nan 0.000 0.483 50 I N 6.122 126.730 120.570 0.063 0.000 2.405 50 I HA 0.286 4.461 4.170 0.008 0.000 0.280 50 I C -2.327 173.795 176.117 0.010 0.000 1.027 50 I CA -2.702 58.630 61.300 0.052 0.000 1.161 50 I CB 1.510 39.567 38.000 0.095 0.000 1.300 50 I HN 0.275 nan 8.210 nan 0.000 0.463 51 P HA -0.068 nan 4.420 nan 0.000 0.265 51 P C 0.191 177.523 177.300 0.054 0.000 1.187 51 P CA 0.119 63.190 63.100 -0.049 0.000 0.766 51 P CB 0.332 32.022 31.700 -0.016 0.000 0.820 52 Y N 1.070 121.364 120.300 -0.010 0.000 2.256 52 Y HA -0.183 4.371 4.550 0.007 0.000 0.288 52 Y C 2.462 178.403 175.900 0.068 0.000 1.155 52 Y CA 1.841 59.956 58.100 0.025 0.000 1.203 52 Y CB -2.226 36.375 38.460 0.236 0.000 0.980 52 Y HN 0.369 nan 8.280 nan 0.000 0.530 53 T N -2.190 112.489 114.554 0.208 0.000 2.929 53 T HA -0.156 4.199 4.350 0.008 0.000 0.271 53 T C 1.503 176.253 174.700 0.084 0.000 1.085 53 T CA 1.241 63.421 62.100 0.133 0.000 1.125 53 T CB -0.199 68.726 68.868 0.094 0.000 0.874 53 T HN 0.299 nan 8.240 nan 0.000 0.494 54 K N 0.405 120.847 120.400 0.071 0.000 2.393 54 K HA 0.314 4.639 4.320 0.008 0.000 0.193 54 K C 0.094 176.698 176.600 0.006 0.000 1.026 54 K CA 0.132 56.453 56.287 0.055 0.000 1.064 54 K CB 0.218 32.760 32.500 0.071 0.000 0.833 54 K HN 0.460 nan 8.250 nan 0.000 0.521 55 I N 3.853 124.403 120.570 -0.033 0.000 2.330 55 I HA 0.174 4.348 4.170 0.008 0.000 0.286 55 I C -2.324 173.708 176.117 -0.141 0.000 1.025 55 I CA -2.623 58.572 61.300 -0.175 0.000 1.197 55 I CB 1.058 38.989 38.000 -0.115 0.000 1.358 55 I HN -0.201 nan 8.210 nan 0.000 0.467 56 P HA 0.051 nan 4.420 nan 0.000 0.268 56 P C -0.095 177.175 177.300 -0.050 0.000 1.204 56 P CA 0.308 63.324 63.100 -0.140 0.000 0.768 56 P CB 0.519 32.117 31.700 -0.171 0.000 0.842 57 N N -1.021 117.672 118.700 -0.012 0.000 2.900 57 N HA -0.230 4.515 4.740 0.008 0.000 0.240 57 N C -0.122 175.370 175.510 -0.029 0.000 0.953 57 N CA 0.889 53.926 53.050 -0.022 0.000 0.950 57 N CB -1.897 36.570 38.487 -0.033 0.000 1.102 57 N HN 0.452 nan 8.380 nan 0.000 0.593 58 F N 3.502 123.377 119.950 -0.124 0.000 2.429 58 F HA 0.303 4.834 4.527 0.007 0.000 0.348 58 F C -1.531 174.159 175.800 -0.183 0.000 1.109 58 F CA -1.436 56.461 58.000 -0.173 0.000 1.232 58 F CB 0.666 39.584 39.000 -0.136 0.000 1.157 58 F HN -0.099 nan 8.300 nan 0.000 0.564 59 P HA 0.034 nan 4.420 nan 0.000 0.272 59 P C -1.607 175.744 177.300 0.086 0.000 1.230 59 P CA -0.210 62.627 63.100 -0.439 0.000 0.788 59 P CB 0.714 31.701 31.700 -1.188 0.000 0.949 60 Q N 0.482 120.452 119.800 0.284 0.000 2.331 60 Q HA 0.558 4.903 4.340 0.008 0.000 0.267 60 Q C -0.226 176.072 176.000 0.497 0.000 1.006 60 Q CA -0.247 55.818 55.803 0.437 0.000 0.818 60 Q CB 2.287 31.199 28.738 0.290 0.000 1.276 60 Q HN 0.409 nan 8.270 nan 0.000 0.450 61 T N 0.215 115.006 114.554 0.395 0.000 2.868 61 T HA 0.592 4.946 4.350 0.008 0.000 0.306 61 T C -0.683 174.086 174.700 0.116 0.000 1.224 61 T CA -0.218 61.996 62.100 0.189 0.000 1.012 61 T CB 1.595 70.318 68.868 -0.241 0.000 1.221 61 T HN 0.441 nan 8.240 nan 0.000 0.499 67 S N 0.397 116.082 115.700 -0.025 0.000 2.566 67 S HA 0.454 4.929 4.470 0.008 0.000 0.280 67 S C 1.305 175.799 174.600 -0.178 0.000 1.343 67 S CA 0.460 58.634 58.200 -0.044 0.000 1.036 67 S CB -0.103 63.086 63.200 -0.019 0.000 0.866 67 S HN 1.832 nan 8.310 nan 0.000 0.526 68 G N 2.889 111.501 108.800 -0.313 0.000 2.606 68 G HA2 0.334 4.298 3.960 0.008 0.000 0.252 68 G HA3 0.334 4.298 3.960 0.008 0.000 0.252 68 G C -0.551 173.640 174.900 -1.182 0.000 1.206 68 G CA -0.585 44.062 45.100 -0.755 0.000 0.861 68 G HN 0.807 nan 8.290 nan 0.000 0.561 69 N N -0.682 117.440 118.700 -0.964 0.000 2.240 69 N HA 0.347 5.091 4.740 0.008 0.000 0.302 69 N C -1.564 173.792 175.510 -0.258 0.000 1.106 69 N CA -0.628 52.095 53.050 -0.546 0.000 0.778 69 N CB 2.562 40.906 38.487 -0.239 0.000 1.431 69 N HN 0.240 nan 8.380 nan 0.000 0.479 70 L N 2.223 123.443 121.223 -0.005 0.000 2.280 70 L HA 0.552 4.896 4.340 0.008 0.000 0.287 70 L C -0.809 176.100 176.870 0.065 0.000 1.023 70 L CA -0.299 54.594 54.840 0.090 0.000 0.819 70 L CB 0.390 42.522 42.059 0.123 0.000 1.212 70 L HN 0.458 nan 8.230 nan 0.000 0.420 71 I N 5.320 125.854 120.570 -0.059 0.000 2.355 71 I HA 0.339 4.513 4.170 0.008 0.000 0.288 71 I C -0.816 175.231 176.117 -0.116 0.000 0.999 71 I CA -0.317 60.981 61.300 -0.004 0.000 1.163 71 I CB 0.883 38.867 38.000 -0.026 0.000 1.316 71 I HN 0.344 nan 8.210 nan 0.000 0.454 72 F N 3.935 123.891 119.950 0.010 0.000 2.425 72 F HA 0.872 5.404 4.527 0.008 0.000 0.331 72 F C 0.892 176.699 175.800 0.012 0.000 1.085 72 F CA -0.320 57.689 58.000 0.015 0.000 1.028 72 F CB 1.930 40.938 39.000 0.013 0.000 1.177 72 F HN 0.549 nan 8.300 nan 0.000 0.487 73 G N 0.459 109.362 108.800 0.172 0.000 2.344 73 G HA2 0.363 4.327 3.960 0.008 0.000 0.282 73 G HA3 0.363 4.327 3.960 0.008 0.000 0.282 73 G C -1.675 173.266 174.900 0.068 0.000 1.281 73 G CA -0.863 44.299 45.100 0.103 0.000 0.877 73 G HN 0.522 nan 8.290 nan 0.000 0.494 74 T N 0.350 114.933 114.554 0.049 0.000 2.823 74 T HA 0.660 5.015 4.350 0.008 0.000 0.279 74 T C -1.183 173.534 174.700 0.029 0.000 0.998 74 T CA -0.187 61.935 62.100 0.037 0.000 0.994 74 T CB 1.571 70.459 68.868 0.033 0.000 0.960 74 T HN 0.730 nan 8.240 nan 0.000 0.448 75 L N 2.853 124.092 121.223 0.026 0.000 2.482 75 L HA 0.458 4.803 4.340 0.008 0.000 0.269 75 L C 0.162 177.045 176.870 0.023 0.000 0.967 75 L CA 0.116 54.972 54.840 0.027 0.000 0.851 75 L CB 1.425 43.503 42.059 0.031 0.000 1.242 75 L HN 0.791 nan 8.230 nan 0.000 0.404 76 S N 3.413 119.128 115.700 0.024 0.000 3.614 76 S HA -0.125 4.350 4.470 0.008 0.000 0.360 76 S C 1.154 175.762 174.600 0.013 0.000 1.023 76 S CA 1.386 59.597 58.200 0.020 0.000 1.114 76 S CB -1.778 61.432 63.200 0.017 0.000 0.907 76 S HN 1.953 nan 8.310 nan 0.000 0.470 77 G N -0.292 108.517 108.800 0.015 0.000 2.155 77 G HA2 -0.322 3.642 3.960 0.008 0.000 0.257 77 G HA3 -0.322 3.642 3.960 0.008 0.000 0.257 77 G C -0.086 174.822 174.900 0.013 0.000 0.983 77 G CA 0.510 45.618 45.100 0.013 0.000 0.676 77 G HN 0.630 nan 8.290 nan 0.000 0.528 78 R N -0.191 120.317 120.500 0.014 0.000 2.686 78 R HA 0.437 4.781 4.340 0.008 0.000 0.286 78 R C -0.124 176.189 176.300 0.023 0.000 0.969 78 R CA -0.980 55.128 56.100 0.013 0.000 0.898 78 R CB 1.203 31.504 30.300 0.002 0.000 1.183 78 R HN 0.067 nan 8.270 nan 0.000 0.456 79 K N 2.210 122.629 120.400 0.030 0.000 2.379 79 K HA 0.236 4.560 4.320 0.008 0.000 0.284 79 K C 0.330 176.954 176.600 0.040 0.000 1.044 79 K CA -0.150 56.167 56.287 0.049 0.000 0.974 79 K CB 0.749 33.288 32.500 0.065 0.000 0.962 79 K HN 0.499 nan 8.250 nan 0.000 0.474 80 V N -0.610 119.323 119.914 0.032 0.000 3.040 80 V HA 0.657 4.781 4.120 0.008 0.000 0.312 80 V C -0.698 175.331 176.094 -0.107 0.000 1.115 80 V CA -1.116 61.174 62.300 -0.017 0.000 0.998 80 V CB 2.162 33.976 31.823 -0.014 0.000 1.042 80 V HN 0.373 nan 8.190 nan 0.000 0.433 81 V N 3.074 122.859 119.914 -0.215 0.000 2.588 81 V HA 0.801 4.926 4.120 0.008 0.000 0.304 81 V C -0.953 174.970 176.094 -0.284 0.000 1.042 81 V CA -0.260 61.730 62.300 -0.518 0.000 0.877 81 V CB 1.953 33.307 31.823 -0.782 0.000 0.996 81 V HN 0.948 nan 8.190 nan 0.000 0.425 82 V N 7.869 127.627 119.914 -0.260 0.000 2.444 82 V HA 0.464 4.588 4.120 0.008 0.000 0.294 82 V C 0.107 176.169 176.094 -0.053 0.000 1.022 82 V CA -0.494 61.742 62.300 -0.107 0.000 0.850 82 V CB 1.758 33.537 31.823 -0.073 0.000 0.992 82 V HN 0.908 nan 8.190 nan 0.000 0.426 83 M N 4.549 124.161 119.600 0.019 0.000 2.108 83 M HA 0.319 4.803 4.480 0.008 0.000 0.347 83 M C 0.040 176.381 176.300 0.068 0.000 1.326 83 M CA 0.211 55.588 55.300 0.129 0.000 1.126 83 M CB 0.600 33.301 32.600 0.168 0.000 1.606 83 M HN 0.679 nan 8.290 nan 0.000 0.462 84 Q N 3.365 123.181 119.800 0.027 0.000 2.465 84 Q HA 0.496 4.841 4.340 0.008 0.000 0.237 84 Q C -0.531 175.414 176.000 -0.090 0.000 1.051 84 Q CA -0.271 55.501 55.803 -0.051 0.000 0.874 84 Q CB 0.914 29.595 28.738 -0.095 0.000 1.207 84 Q HN 0.957 nan 8.270 nan 0.000 0.508 85 G N 3.722 112.495 108.800 -0.045 0.000 3.393 85 G HA2 -0.110 3.854 3.960 0.008 0.000 0.676 85 G HA3 -0.110 3.854 3.960 0.008 0.000 0.676 85 G C -1.025 173.782 174.900 -0.154 0.000 1.224 85 G CA -0.525 44.528 45.100 -0.079 0.000 1.109 85 G HN 0.731 nan 8.290 nan 0.000 0.519 86 R N 0.751 121.044 120.500 -0.345 0.000 2.939 86 R HA 0.915 5.260 4.340 0.008 0.000 0.254 86 R C -1.237 174.548 176.300 -0.858 0.000 1.123 86 R CA -1.198 54.602 56.100 -0.500 0.000 1.020 86 R CB 1.351 31.465 30.300 -0.310 0.000 1.206 86 R HN 0.321 nan 8.270 nan 0.000 0.491 87 F N 0.418 120.110 119.950 -0.430 0.000 2.403 87 F HA 0.368 4.899 4.527 0.007 0.000 0.355 87 F C -0.424 175.150 175.800 -0.377 0.000 1.119 87 F CA -0.716 56.998 58.000 -0.477 0.000 1.007 87 F CB 1.496 40.089 39.000 -0.679 0.000 1.194 87 F HN 0.470 nan 8.300 nan 0.000 0.443 88 H N 3.243 122.315 119.070 0.004 0.000 2.458 88 H HA 0.289 4.849 4.556 0.007 0.000 0.330 88 H C 0.961 176.150 175.328 -0.232 0.000 1.111 88 H CA -0.737 55.130 56.048 -0.301 0.000 1.245 88 H CB 1.397 30.565 29.762 -0.989 0.000 1.456 88 H HN 0.522 nan 8.280 nan 0.000 0.488 89 M N 1.925 121.496 119.600 -0.050 0.000 2.296 89 M HA -0.119 4.366 4.480 0.008 0.000 0.265 89 M C 1.398 177.699 176.300 0.002 0.000 1.064 89 M CA 1.127 56.443 55.300 0.026 0.000 1.109 89 M CB -0.724 31.922 32.600 0.076 0.000 1.396 89 M HN 0.773 nan 8.290 nan 0.000 0.430 90 Y N 0.075 120.441 120.300 0.111 0.000 2.497 90 Y HA 0.041 4.595 4.550 0.007 0.000 0.292 90 Y C 1.663 177.557 175.900 -0.010 0.000 1.137 90 Y CA 0.402 58.518 58.100 0.025 0.000 1.285 90 Y CB -1.200 37.248 38.460 -0.020 0.000 0.991 90 Y HN 0.152 nan 8.280 nan 0.000 0.556 91 E N 0.703 120.863 120.200 -0.067 0.000 2.358 91 E HA 0.092 4.447 4.350 0.008 0.000 0.195 91 E C 1.728 178.181 176.600 -0.245 0.000 1.010 91 E CA 0.910 57.246 56.400 -0.107 0.000 0.856 91 E CB -0.189 29.387 29.700 -0.206 0.000 0.795 91 E HN 0.712 nan 8.360 nan 0.000 0.504 92 G N 0.611 109.303 108.800 -0.180 0.000 2.148 92 G HA2 -0.237 3.728 3.960 0.008 0.000 0.203 92 G HA3 -0.237 3.728 3.960 0.008 0.000 0.203 92 G C -0.186 174.616 174.900 -0.163 0.000 0.993 92 G CA -0.249 44.758 45.100 -0.155 0.000 0.661 92 G HN 0.117 nan 8.290 nan 0.000 0.518 93 Y N 2.094 122.390 120.300 -0.006 0.000 2.379 93 Y HA 0.467 5.021 4.550 0.008 0.000 0.337 93 Y C 1.472 177.339 175.900 -0.055 0.000 1.238 93 Y CA 0.079 58.163 58.100 -0.026 0.000 1.405 93 Y CB 0.809 39.267 38.460 -0.002 0.000 1.310 93 Y HN 0.409 nan 8.280 nan 0.000 0.569 94 S N 0.904 116.664 115.700 0.101 0.000 2.669 94 S HA 0.206 4.681 4.470 0.008 0.000 0.270 94 S C 0.828 175.404 174.600 -0.041 0.000 1.225 94 S CA -0.786 57.416 58.200 0.004 0.000 0.991 94 S CB 0.842 64.023 63.200 -0.030 0.000 0.987 94 S HN 0.676 nan 8.310 nan 0.000 0.552 95 N N 1.427 120.093 118.700 -0.056 0.000 2.120 95 N HA -0.117 4.628 4.740 0.008 0.000 0.188 95 N C 1.099 176.521 175.510 -0.145 0.000 1.024 95 N CA 1.476 54.476 53.050 -0.083 0.000 0.852 95 N CB -0.687 37.758 38.487 -0.071 0.000 1.003 95 N HN 0.665 nan 8.380 nan 0.000 0.424 96 D N 0.170 120.480 120.400 -0.150 0.000 2.144 96 D HA -0.075 4.569 4.640 0.008 0.000 0.199 96 D C 1.566 177.696 176.300 -0.284 0.000 0.984 96 D CA 1.016 54.897 54.000 -0.198 0.000 0.834 96 D CB -0.207 40.497 40.800 -0.160 0.000 0.955 96 D HN 0.223 nan 8.370 nan 0.000 0.465 97 T N 0.677 115.055 114.554 -0.294 0.000 2.708 97 T HA -0.095 4.260 4.350 0.008 0.000 0.266 97 T C 2.237 176.546 174.700 -0.652 0.000 1.037 97 T CA 0.745 62.555 62.100 -0.483 0.000 1.146 97 T CB -0.151 68.491 68.868 -0.377 0.000 0.865 97 T HN -0.032 nan 8.240 nan 0.000 0.435 98 V N 1.434 121.087 119.914 -0.434 0.000 2.427 98 V HA -0.077 4.047 4.120 0.008 0.000 0.248 98 V C 2.766 178.656 176.094 -0.340 0.000 1.051 98 V CA 1.527 63.605 62.300 -0.369 0.000 1.048 98 V CB -1.038 30.676 31.823 -0.181 0.000 0.666 98 V HN 0.501 nan 8.190 nan 0.000 0.456 99 A N -0.264 122.368 122.820 -0.314 0.000 1.929 99 A HA -0.098 4.226 4.320 0.008 0.000 0.216 99 A C 2.191 179.564 177.584 -0.351 0.000 1.176 99 A CA 1.606 53.466 52.037 -0.296 0.000 0.628 99 A CB -0.435 18.398 19.000 -0.278 0.000 0.816 99 A HN 0.485 nan 8.150 nan 0.000 0.444 100 L N 0.186 121.162 121.223 -0.413 0.000 2.012 100 L HA -0.092 4.253 4.340 0.008 0.000 0.210 100 L C -0.765 175.881 176.870 -0.373 0.000 1.073 100 L CA 2.041 56.635 54.840 -0.411 0.000 0.748 100 L CB -0.822 40.965 42.059 -0.454 0.000 0.891 100 L HN 0.199 nan 8.230 nan 0.000 0.431 101 P HA -0.185 nan 4.420 nan 0.000 0.216 101 P C 1.741 178.987 177.300 -0.089 0.000 1.150 101 P CA 1.398 64.350 63.100 -0.246 0.000 0.837 101 P CB -0.132 31.393 31.700 -0.291 0.000 0.786 102 I N -0.747 119.735 120.570 -0.147 0.000 2.315 102 I HA -0.136 4.039 4.170 0.008 0.000 0.248 102 I C 2.257 178.317 176.117 -0.093 0.000 1.117 102 I CA 1.450 62.691 61.300 -0.099 0.000 1.404 102 I CB -1.338 36.590 38.000 -0.121 0.000 1.071 102 I HN 0.014 nan 8.210 nan 0.000 0.419 103 R N 0.176 120.558 120.500 -0.196 0.000 2.115 103 R HA -0.046 4.299 4.340 0.008 0.000 0.226 103 R C 2.378 178.680 176.300 0.002 0.000 1.100 103 R CA 0.753 56.710 56.100 -0.238 0.000 0.980 103 R CB -0.268 29.577 30.300 -0.758 0.000 0.875 103 R HN 0.186 nan 8.270 nan 0.000 0.445 104 V N 1.456 121.371 119.914 0.001 0.000 2.295 104 V HA -0.285 3.840 4.120 0.008 0.000 0.246 104 V C 2.366 178.538 176.094 0.130 0.000 1.049 104 V CA 1.767 64.129 62.300 0.103 0.000 1.024 104 V CB -0.365 31.558 31.823 0.166 0.000 0.648 104 V HN 0.319 nan 8.190 nan 0.000 0.447 105 M N -0.375 119.285 119.600 0.100 0.000 2.082 105 M HA -0.279 4.205 4.480 0.008 0.000 0.258 105 M C 2.329 178.689 176.300 0.100 0.000 1.069 105 M CA 2.315 57.671 55.300 0.092 0.000 1.102 105 M CB -0.487 32.141 32.600 0.048 0.000 1.336 105 M HN 0.223 nan 8.290 nan 0.000 0.404 106 K N 1.024 121.486 120.400 0.104 0.000 2.032 106 K HA -0.101 4.224 4.320 0.008 0.000 0.209 106 K C 1.565 178.244 176.600 0.131 0.000 1.048 106 K CA 1.552 57.914 56.287 0.124 0.000 0.927 106 K CB -0.501 32.109 32.500 0.183 0.000 0.712 106 K HN 0.326 nan 8.250 nan 0.000 0.441 107 L N 0.367 121.685 121.223 0.159 0.000 2.201 107 L HA -0.092 4.252 4.340 0.008 0.000 0.212 107 L C 2.133 179.075 176.870 0.120 0.000 1.105 107 L CA 0.831 55.748 54.840 0.129 0.000 0.775 107 L CB -0.369 41.767 42.059 0.130 0.000 0.913 107 L HN 0.205 nan 8.230 nan 0.000 0.440 108 L N -0.525 120.782 121.223 0.139 0.000 2.376 108 L HA 0.017 4.362 4.340 0.008 0.000 0.219 108 L C 1.481 178.427 176.870 0.127 0.000 1.133 108 L CA 0.898 55.830 54.840 0.154 0.000 0.816 108 L CB -0.323 41.872 42.059 0.228 0.000 0.933 108 L HN 0.509 nan 8.230 nan 0.000 0.449 109 G N -0.875 107.985 108.800 0.101 0.000 2.198 109 G HA2 -0.188 3.777 3.960 0.008 0.000 0.156 109 G HA3 -0.188 3.777 3.960 0.008 0.000 0.156 109 G C 0.099 175.036 174.900 0.062 0.000 1.012 109 G CA -0.346 44.799 45.100 0.075 0.000 0.692 109 G HN -0.009 nan 8.290 nan 0.000 0.492 110 V N 2.026 121.980 119.914 0.065 0.000 2.529 110 V HA 0.260 4.385 4.120 0.008 0.000 0.292 110 V C 1.309 177.422 176.094 0.032 0.000 1.028 110 V CA 0.545 62.871 62.300 0.044 0.000 1.074 110 V CB 1.376 33.222 31.823 0.038 0.000 0.958 110 V HN 0.263 nan 8.190 nan 0.000 0.481 111 K N 4.367 124.779 120.400 0.019 0.000 2.365 111 K HA 0.412 4.737 4.320 0.008 0.000 0.195 111 K C 0.096 176.696 176.600 0.001 0.000 1.079 111 K CA 0.587 56.880 56.287 0.010 0.000 0.979 111 K CB 0.892 33.395 32.500 0.004 0.000 0.929 111 K HN 0.518 nan 8.250 nan 0.000 0.523 112 I N 1.960 122.529 120.570 -0.001 0.000 2.499 112 I HA 0.201 4.375 4.170 0.008 0.000 0.288 112 I C -1.223 174.896 176.117 0.004 0.000 1.048 112 I CA -1.182 60.114 61.300 -0.006 0.000 1.062 112 I CB 2.235 40.220 38.000 -0.025 0.000 1.238 112 I HN -0.182 nan 8.210 nan 0.000 0.426 113 L N 7.697 128.927 121.223 0.011 0.000 2.272 113 L HA 0.578 4.923 4.340 0.008 0.000 0.289 113 L C -0.741 176.164 176.870 0.058 0.000 1.032 113 L CA 0.096 54.950 54.840 0.023 0.000 0.810 113 L CB 1.010 43.072 42.059 0.004 0.000 1.205 113 L HN 0.525 nan 8.230 nan 0.000 0.422 114 M N 6.084 125.740 119.600 0.094 0.000 2.294 114 M HA 0.589 5.074 4.480 0.008 0.000 0.335 114 M C -1.111 175.332 176.300 0.238 0.000 1.079 114 M CA -0.767 54.640 55.300 0.179 0.000 0.982 114 M CB 2.099 34.789 32.600 0.151 0.000 1.651 114 M HN 0.461 nan 8.290 nan 0.000 0.437 115 V N 2.741 122.776 119.914 0.201 0.000 2.888 115 V HA 0.801 4.925 4.120 0.008 0.000 0.309 115 V C -0.894 175.284 176.094 0.141 0.000 1.114 115 V CA -0.270 62.112 62.300 0.137 0.000 0.940 115 V CB 2.458 34.294 31.823 0.022 0.000 1.021 115 V HN 0.979 nan 8.190 nan 0.000 0.426 116 S N 4.451 120.200 115.700 0.081 0.000 2.621 116 S HA 0.878 5.353 4.470 0.008 0.000 0.302 116 S C -0.692 173.935 174.600 0.046 0.000 1.093 116 S CA -0.431 57.799 58.200 0.050 0.000 1.017 116 S CB 1.853 65.018 63.200 -0.058 0.000 1.077 116 S HN 1.490 nan 8.310 nan 0.000 0.517 117 N N -0.134 118.619 118.700 0.088 0.000 2.853 117 N HA 0.664 5.408 4.740 0.008 0.000 0.258 117 N C -1.371 174.252 175.510 0.187 0.000 1.444 117 N CA -0.859 52.274 53.050 0.139 0.000 0.837 117 N CB 1.100 39.672 38.487 0.142 0.000 1.489 117 N HN 0.903 nan 8.380 nan 0.000 0.529 118 A N -0.420 122.525 122.820 0.208 0.000 2.301 118 A HA 0.890 5.215 4.320 0.008 0.000 0.312 118 A C -0.432 177.290 177.584 0.230 0.000 1.182 118 A CA -0.099 52.058 52.037 0.199 0.000 0.826 118 A CB 0.048 19.155 19.000 0.179 0.000 1.134 118 A HN 1.144 nan 8.150 nan 0.000 0.501 119 A N 1.272 124.208 122.820 0.192 0.000 2.572 119 A HA 0.774 5.099 4.320 0.008 0.000 0.295 119 A C 0.088 177.726 177.584 0.090 0.000 1.072 119 A CA -0.060 52.071 52.037 0.155 0.000 0.691 119 A CB 1.136 20.251 19.000 0.192 0.000 1.291 119 A HN 1.856 nan 8.150 nan 0.000 0.404 120 G N 0.037 108.867 108.800 0.050 0.000 2.390 120 G HA2 0.505 4.470 3.960 0.008 0.000 0.270 120 G HA3 0.505 4.470 3.960 0.008 0.000 0.270 120 G C 0.385 175.279 174.900 -0.010 0.000 1.211 120 G CA 0.230 45.339 45.100 0.015 0.000 0.842 120 G HN 1.327 nan 8.290 nan 0.000 0.519 121 G N 1.410 110.198 108.800 -0.021 0.000 2.391 121 G HA2 0.377 4.342 3.960 0.008 0.000 0.305 121 G HA3 0.377 4.342 3.960 0.008 0.000 0.305 121 G C 0.915 175.791 174.900 -0.041 0.000 1.072 121 G CA -0.497 44.582 45.100 -0.035 0.000 1.016 121 G HN 0.543 nan 8.290 nan 0.000 0.418 122 L N 2.461 123.661 121.223 -0.039 0.000 2.084 122 L HA 0.054 4.398 4.340 0.008 0.000 0.202 122 L C 1.697 178.546 176.870 -0.035 0.000 1.074 122 L CA 0.022 54.842 54.840 -0.034 0.000 0.757 122 L CB -0.294 41.746 42.059 -0.031 0.000 0.918 122 L HN 0.444 nan 8.230 nan 0.000 0.444 123 N N 1.410 120.085 118.700 -0.041 0.000 2.365 123 N HA -0.119 4.626 4.740 0.008 0.000 0.265 123 N C 0.773 176.250 175.510 -0.054 0.000 1.288 123 N CA 0.233 53.256 53.050 -0.045 0.000 0.869 123 N CB 0.763 39.214 38.487 -0.060 0.000 1.071 123 N HN 0.112 nan 8.380 nan 0.000 0.480 124 R N 1.710 122.187 120.500 -0.038 0.000 2.235 124 R HA -0.063 4.281 4.340 0.008 0.000 0.213 124 R C 1.754 178.031 176.300 -0.038 0.000 1.059 124 R CA 0.748 56.827 56.100 -0.034 0.000 0.997 124 R CB -0.581 29.706 30.300 -0.021 0.000 0.884 124 R HN 0.701 nan 8.270 nan 0.000 0.462 125 S N -0.090 115.583 115.700 -0.044 0.000 2.522 125 S HA 0.067 4.542 4.470 0.008 0.000 0.227 125 S C 1.055 175.605 174.600 -0.084 0.000 0.986 125 S CA -0.123 58.055 58.200 -0.038 0.000 0.929 125 S CB -0.167 63.027 63.200 -0.009 0.000 0.769 125 S HN 0.091 nan 8.310 nan 0.000 0.529 126 L N 1.814 122.950 121.223 -0.145 0.000 2.439 126 L HA 0.357 4.702 4.340 0.008 0.000 0.269 126 L C 0.382 177.194 176.870 -0.096 0.000 1.179 126 L CA -0.108 54.610 54.840 -0.203 0.000 0.828 126 L CB 0.581 42.518 42.059 -0.204 0.000 1.106 126 L HN 0.144 nan 8.230 nan 0.000 0.467 127 K N 1.980 122.339 120.400 -0.068 0.000 2.208 127 K HA 0.431 4.755 4.320 0.008 0.000 0.247 127 K C -0.901 175.666 176.600 -0.055 0.000 0.953 127 K CA -1.206 55.056 56.287 -0.042 0.000 0.837 127 K CB 2.107 34.597 32.500 -0.016 0.000 1.131 127 K HN 0.215 nan 8.250 nan 0.000 0.431 128 L N 1.456 122.646 121.223 -0.054 0.000 2.540 128 L HA 0.065 4.410 4.340 0.008 0.000 0.276 128 L C 1.027 177.847 176.870 -0.085 0.000 1.212 128 L CA 1.918 56.721 54.840 -0.061 0.000 0.893 128 L CB -0.174 41.852 42.059 -0.055 0.000 1.138 128 L HN 0.975 nan 8.230 nan 0.000 0.491 129 G N 2.283 111.021 108.800 -0.104 0.000 2.176 129 G HA2 -0.250 3.714 3.960 0.008 0.000 0.253 129 G HA3 -0.250 3.714 3.960 0.008 0.000 0.253 129 G C 0.185 174.881 174.900 -0.339 0.000 0.979 129 G CA 0.165 45.155 45.100 -0.183 0.000 0.641 129 G HN 0.672 nan 8.290 nan 0.000 0.530 130 D N -0.268 120.005 120.400 -0.212 0.000 2.357 130 D HA 0.524 5.168 4.640 0.008 0.000 0.242 130 D C 0.529 176.722 176.300 -0.178 0.000 1.153 130 D CA 0.174 54.066 54.000 -0.179 0.000 0.918 130 D CB 0.269 41.098 40.800 0.049 0.000 1.181 130 D HN 0.182 nan 8.370 nan 0.000 0.435 131 F N 0.117 120.203 119.950 0.227 0.000 2.415 131 F HA 0.367 4.897 4.527 0.006 0.000 0.348 131 F C 0.176 176.174 175.800 0.329 0.000 1.119 131 F CA -0.960 57.217 58.000 0.296 0.000 1.069 131 F CB 1.283 40.497 39.000 0.358 0.000 1.124 131 F HN -0.141 nan 8.300 nan 0.000 0.472 132 V N 5.583 125.771 119.914 0.456 0.000 2.304 132 V HA 0.274 4.399 4.120 0.008 0.000 0.278 132 V C 0.202 176.449 176.094 0.255 0.000 1.018 132 V CA -0.759 61.736 62.300 0.326 0.000 0.814 132 V CB 0.932 32.874 31.823 0.199 0.000 1.021 132 V HN 0.588 nan 8.190 nan 0.000 0.440 133 I N 5.139 125.869 120.570 0.266 0.000 2.668 133 I HA 0.025 4.200 4.170 0.008 0.000 0.285 133 I C -0.025 176.078 176.117 -0.023 0.000 1.168 133 I CA -0.105 61.258 61.300 0.104 0.000 1.424 133 I CB 0.649 38.781 38.000 0.221 0.000 1.377 133 I HN 0.373 nan 8.210 nan 0.000 0.560 134 L N 8.263 129.358 121.223 -0.214 0.000 2.418 134 L HA 0.041 4.385 4.340 0.008 0.000 0.274 134 L C 1.351 177.945 176.870 -0.460 0.000 1.135 134 L CA 0.578 55.155 54.840 -0.439 0.000 0.870 134 L CB 0.280 41.825 42.059 -0.856 0.000 1.154 134 L HN 0.595 nan 8.230 nan 0.000 0.462 135 K N 0.101 120.342 120.400 -0.265 0.000 2.354 135 K HA 0.294 4.619 4.320 0.008 0.000 0.194 135 K C 0.022 176.598 176.600 -0.040 0.000 1.045 135 K CA -0.073 56.166 56.287 -0.081 0.000 1.026 135 K CB 0.693 33.206 32.500 0.023 0.000 0.866 135 K HN 0.449 nan 8.250 nan 0.000 0.530 136 D N -0.018 120.270 120.400 -0.186 0.000 2.692 136 D HA 0.203 4.847 4.640 0.008 0.000 0.290 136 D C -1.648 174.656 176.300 0.007 0.000 1.281 136 D CA -0.574 53.421 54.000 -0.009 0.000 0.804 136 D CB 1.426 42.241 40.800 0.025 0.000 1.331 136 D HN 0.322 nan 8.370 nan 0.000 0.432 137 H N -0.981 118.200 119.070 0.184 0.000 2.985 137 H HA 0.630 5.192 4.556 0.009 0.000 0.360 137 H C -0.973 174.469 175.328 0.191 0.000 1.221 137 H CA -0.938 55.228 56.048 0.197 0.000 1.121 137 H CB 1.312 31.229 29.762 0.258 0.000 1.854 137 H HN 0.242 nan 8.280 nan 0.000 0.551 138 I N 2.398 123.231 120.570 0.439 0.000 2.411 138 I HA 0.107 4.282 4.170 0.008 0.000 0.284 138 I C -1.064 175.295 176.117 0.403 0.000 1.012 138 I CA -0.631 60.884 61.300 0.358 0.000 1.119 138 I CB 1.738 39.856 38.000 0.198 0.000 1.261 138 I HN 0.574 nan 8.210 nan 0.000 0.448 139 Y N 7.202 127.658 120.300 0.260 0.000 2.802 139 Y HA 0.295 4.849 4.550 0.008 0.000 0.330 139 Y C 0.965 176.922 175.900 0.095 0.000 1.193 139 Y CA -0.678 57.497 58.100 0.126 0.000 1.427 139 Y CB 0.614 39.132 38.460 0.097 0.000 1.357 139 Y HN 0.652 nan 8.280 nan 0.000 0.501 140 L N 4.949 126.291 121.223 0.199 0.000 2.012 140 L HA -0.167 4.177 4.340 0.008 0.000 0.210 140 L C -0.693 176.146 176.870 -0.053 0.000 1.073 140 L CA 1.188 56.066 54.840 0.063 0.000 0.748 140 L CB -1.655 40.444 42.059 0.067 0.000 0.891 140 L HN 0.475 nan 8.230 nan 0.000 0.431 141 P HA -0.152 nan 4.420 nan 0.000 0.215 141 P C 1.573 178.603 177.300 -0.449 0.000 1.153 141 P CA 1.743 64.718 63.100 -0.207 0.000 0.853 141 P CB -0.195 31.439 31.700 -0.110 0.000 0.788 142 G N -0.294 107.909 108.800 -0.995 0.000 2.418 142 G HA2 -0.209 3.755 3.960 0.008 0.000 0.217 142 G HA3 -0.209 3.755 3.960 0.008 0.000 0.217 142 G C 1.467 176.179 174.900 -0.314 0.000 1.158 142 G CA 0.462 45.015 45.100 -0.911 0.000 0.771 142 G HN 0.226 nan 8.290 nan 0.000 0.545 143 L N 0.589 121.702 121.223 -0.183 0.000 2.201 143 L HA 0.056 4.401 4.340 0.008 0.000 0.212 143 L C 2.640 179.473 176.870 -0.061 0.000 1.105 143 L CA 0.845 55.649 54.840 -0.059 0.000 0.775 143 L CB -0.221 41.836 42.059 -0.003 0.000 0.913 143 L HN 0.326 nan 8.230 nan 0.000 0.440 144 G N -1.316 107.429 108.800 -0.090 0.000 3.448 144 G HA2 0.238 4.203 3.960 0.008 0.000 0.261 144 G HA3 0.238 4.203 3.960 0.008 0.000 0.261 144 G C 0.715 175.574 174.900 -0.068 0.000 1.173 144 G CA -0.293 44.769 45.100 -0.063 0.000 0.835 144 G HN 0.190 nan 8.290 nan 0.000 0.534 145 L N -0.428 120.745 121.223 -0.084 0.000 4.793 145 L HA -0.118 4.227 4.340 0.008 0.000 0.404 145 L C 0.096 176.917 176.870 -0.081 0.000 1.022 145 L CA 0.280 55.080 54.840 -0.068 0.000 1.242 145 L CB -1.853 40.183 42.059 -0.039 0.000 2.049 145 L HN 0.311 nan 8.230 nan 0.000 0.637 146 N N 0.043 118.667 118.700 -0.126 0.000 2.389 146 N HA 0.161 4.905 4.740 0.008 0.000 0.260 146 N C 0.357 175.762 175.510 -0.175 0.000 1.191 146 N CA -0.120 52.861 53.050 -0.115 0.000 0.885 146 N CB 0.122 38.558 38.487 -0.084 0.000 1.162 146 N HN 0.368 nan 8.380 nan 0.000 0.512 147 N N 1.450 120.023 118.700 -0.213 0.000 2.458 147 N HA -0.012 4.733 4.740 0.008 0.000 0.258 147 N C 1.307 176.819 175.510 0.003 0.000 1.219 147 N CA -0.002 52.952 53.050 -0.160 0.000 0.902 147 N CB 0.987 39.425 38.487 -0.082 0.000 1.076 147 N HN 0.201 nan 8.380 nan 0.000 0.455 148 I N 3.730 124.377 120.570 0.128 0.000 2.423 148 I HA -0.228 3.947 4.170 0.008 0.000 0.254 148 I C 1.420 177.509 176.117 -0.046 0.000 1.151 148 I CA 1.135 62.459 61.300 0.039 0.000 1.421 148 I CB 0.234 38.258 38.000 0.041 0.000 1.079 148 I HN 0.593 nan 8.210 nan 0.000 0.431 149 L N 0.190 121.383 121.223 -0.050 0.000 2.591 149 L HA 0.105 4.449 4.340 0.008 0.000 0.228 149 L C 0.615 177.422 176.870 -0.104 0.000 1.133 149 L CA -0.408 54.355 54.840 -0.129 0.000 0.880 149 L CB 0.053 42.015 42.059 -0.163 0.000 1.033 149 L HN -0.083 nan 8.230 nan 0.000 0.450 150 V N 1.179 121.053 119.914 -0.067 0.000 2.617 150 V HA 0.344 4.469 4.120 0.008 0.000 0.304 150 V C 0.894 176.948 176.094 -0.066 0.000 1.040 150 V CA 0.930 63.195 62.300 -0.059 0.000 1.149 150 V CB -0.057 31.738 31.823 -0.046 0.000 0.914 150 V HN 0.567 nan 8.190 nan 0.000 0.487 151 G N 6.121 114.885 108.800 -0.061 0.000 2.384 151 G HA2 0.011 3.975 3.960 0.008 0.000 0.668 151 G HA3 0.011 3.975 3.960 0.008 0.000 0.668 151 G C -3.019 171.843 174.900 -0.064 0.000 1.280 151 G CA -0.770 44.296 45.100 -0.057 0.000 0.992 151 G HN 0.698 nan 8.290 nan 0.000 0.512 152 P HA 0.248 nan 4.420 nan 0.000 0.265 152 P C -0.088 177.181 177.300 -0.053 0.000 1.193 152 P CA -0.126 62.946 63.100 -0.047 0.000 0.765 152 P CB 0.397 32.080 31.700 -0.029 0.000 0.823 153 N N 2.492 121.161 118.700 -0.053 0.000 2.497 153 N HA 0.003 4.748 4.740 0.008 0.000 0.271 153 N C -0.290 175.244 175.510 0.039 0.000 1.142 153 N CA -0.045 52.989 53.050 -0.026 0.000 0.965 153 N CB 0.254 38.722 38.487 -0.032 0.000 1.077 153 N HN 0.136 nan 8.380 nan 0.000 0.462 154 Q N 2.509 122.372 119.800 0.106 0.000 2.441 154 Q HA 0.076 4.420 4.340 0.008 0.000 0.234 154 Q C 0.289 176.427 176.000 0.229 0.000 1.078 154 Q CA 0.047 55.963 55.803 0.189 0.000 0.907 154 Q CB 0.640 29.551 28.738 0.290 0.000 1.269 154 Q HN 0.725 nan 8.270 nan 0.000 0.502 155 E N 1.487 121.748 120.200 0.101 0.000 2.204 155 E HA -0.157 4.198 4.350 0.008 0.000 0.194 155 E C 1.461 178.048 176.600 -0.022 0.000 0.989 155 E CA 0.933 57.358 56.400 0.041 0.000 0.824 155 E CB 0.220 29.923 29.700 0.005 0.000 0.756 155 E HN 0.646 nan 8.360 nan 0.000 0.477 156 A N 0.411 123.181 122.820 -0.083 0.000 1.978 156 A HA -0.182 4.142 4.320 0.008 0.000 0.220 156 A C 1.659 179.003 177.584 -0.401 0.000 1.170 156 A CA 1.302 53.166 52.037 -0.288 0.000 0.636 156 A CB -0.447 18.278 19.000 -0.457 0.000 0.810 156 A HN 0.182 nan 8.150 nan 0.000 0.448 157 F N -1.528 118.418 119.950 -0.006 0.000 2.437 157 F HA 0.420 4.951 4.527 0.007 0.000 0.288 157 F C 1.528 177.206 175.800 -0.202 0.000 1.085 157 F CA 0.778 58.763 58.000 -0.026 0.000 1.430 157 F CB 0.017 39.068 39.000 0.086 0.000 1.120 157 F HN 0.403 nan 8.300 nan 0.000 0.556 158 G N -1.264 107.445 108.800 -0.152 0.000 2.427 158 G HA2 0.352 4.317 3.960 0.008 0.000 0.306 158 G HA3 0.352 4.317 3.960 0.008 0.000 0.306 158 G C -1.368 173.357 174.900 -0.292 0.000 1.280 158 G CA -0.538 44.224 45.100 -0.564 0.000 0.837 158 G HN -0.139 nan 8.290 nan 0.000 0.482 159 T N -1.080 113.330 114.554 -0.239 0.000 2.902 159 T HA 0.424 4.778 4.350 0.008 0.000 0.280 159 T C 1.672 176.425 174.700 0.088 0.000 0.992 159 T CA -0.060 62.032 62.100 -0.014 0.000 1.015 159 T CB 1.423 70.294 68.868 0.005 0.000 1.044 159 T HN 0.655 nan 8.240 nan 0.000 0.520 160 R N 1.580 122.050 120.500 -0.049 0.000 2.073 160 R HA 0.049 4.393 4.340 0.008 0.000 0.234 160 R C 0.022 176.069 176.300 -0.421 0.000 1.134 160 R CA 1.766 57.671 56.100 -0.324 0.000 0.952 160 R CB -0.350 29.575 30.300 -0.626 0.000 0.850 160 R HN 0.559 nan 8.270 nan 0.000 0.433 161 F N 2.633 122.636 119.950 0.089 0.000 2.371 161 F HA 0.412 4.944 4.527 0.007 0.000 0.343 161 F C -1.962 173.887 175.800 0.082 0.000 1.150 161 F CA -2.894 55.151 58.000 0.076 0.000 1.220 161 F CB 0.851 39.881 39.000 0.050 0.000 1.475 161 F HN 0.011 nan 8.300 nan 0.000 0.521 162 P HA 0.257 nan 4.420 nan 0.000 0.271 162 P C -0.303 177.087 177.300 0.149 0.000 1.216 162 P CA -0.070 63.135 63.100 0.176 0.000 0.771 162 P CB 1.270 33.094 31.700 0.207 0.000 0.864 163 A N 3.300 126.182 122.820 0.103 0.000 2.322 163 A HA 0.432 4.756 4.320 0.008 0.000 0.269 163 A C 0.545 178.161 177.584 0.053 0.000 1.094 163 A CA -0.534 51.548 52.037 0.075 0.000 0.807 163 A CB 0.091 19.122 19.000 0.052 0.000 1.047 163 A HN 0.629 nan 8.150 nan 0.000 0.487 164 L N 2.029 123.275 121.223 0.038 0.000 3.288 164 L HA 0.084 4.428 4.340 0.008 0.000 0.293 164 L C 1.609 178.466 176.870 -0.021 0.000 1.294 164 L CA 0.376 55.216 54.840 0.001 0.000 1.006 164 L CB 0.258 42.324 42.059 0.010 0.000 1.407 164 L HN 0.916 nan 8.230 nan 0.000 0.592 165 S N -1.325 114.374 115.700 -0.001 0.000 2.368 165 S HA -0.161 4.314 4.470 0.008 0.000 0.224 165 S C 1.189 175.794 174.600 0.008 0.000 1.029 165 S CA 0.927 59.131 58.200 0.006 0.000 0.988 165 S CB -0.152 63.055 63.200 0.012 0.000 0.838 165 S HN 0.607 nan 8.310 nan 0.000 0.462 166 N N 0.403 119.103 118.700 -0.001 0.000 2.598 166 N HA 0.446 5.190 4.740 0.008 0.000 0.309 166 N C 1.009 176.500 175.510 -0.033 0.000 1.645 166 N CA 0.324 53.379 53.050 0.008 0.000 0.936 166 N CB 0.361 38.855 38.487 0.011 0.000 1.323 166 N HN 0.396 nan 8.380 nan 0.000 0.497 167 A N 0.233 122.999 122.820 -0.090 0.000 1.908 167 A HA -0.137 4.187 4.320 0.008 0.000 0.218 167 A C 0.206 177.521 177.584 -0.449 0.000 1.181 167 A CA 1.186 53.050 52.037 -0.289 0.000 0.627 167 A CB -0.392 18.358 19.000 -0.418 0.000 0.818 167 A HN 0.508 nan 8.150 nan 0.000 0.445 168 Y N 1.134 121.438 120.300 0.007 0.000 2.676 168 Y HA 0.230 4.783 4.550 0.005 0.000 0.338 168 Y C 0.211 176.133 175.900 0.037 0.000 1.057 168 Y CA -1.302 56.809 58.100 0.019 0.000 1.314 168 Y CB 0.129 38.594 38.460 0.010 0.000 1.164 168 Y HN 0.264 nan 8.280 nan 0.000 0.509 169 D N 4.027 124.488 120.400 0.102 0.000 2.662 169 D HA -0.123 4.522 4.640 0.008 0.000 0.237 169 D C 1.286 177.644 176.300 0.098 0.000 1.154 169 D CA 0.295 54.338 54.000 0.072 0.000 0.861 169 D CB 0.833 41.659 40.800 0.043 0.000 1.146 169 D HN 0.772 nan 8.370 nan 0.000 0.518 170 R N 3.323 123.867 120.500 0.074 0.000 2.115 170 R HA -0.142 4.202 4.340 0.008 0.000 0.230 170 R C 0.840 177.171 176.300 0.051 0.000 1.111 170 R CA 0.907 57.051 56.100 0.072 0.000 0.976 170 R CB -0.044 30.289 30.300 0.055 0.000 0.870 170 R HN 0.312 nan 8.270 nan 0.000 0.445 171 D N 1.353 121.770 120.400 0.028 0.000 2.144 171 D HA -0.061 4.584 4.640 0.008 0.000 0.200 171 D C 2.140 178.428 176.300 -0.020 0.000 0.978 171 D CA 0.998 55.000 54.000 0.003 0.000 0.833 171 D CB -0.064 40.731 40.800 -0.009 0.000 0.961 171 D HN 0.259 nan 8.370 nan 0.000 0.470 172 L N 0.382 121.594 121.223 -0.018 0.000 2.093 172 L HA -0.068 4.277 4.340 0.008 0.000 0.208 172 L C 2.578 179.405 176.870 -0.071 0.000 1.085 172 L CA 0.850 55.634 54.840 -0.093 0.000 0.755 172 L CB -0.206 41.819 42.059 -0.056 0.000 0.904 172 L HN -0.066 nan 8.230 nan 0.000 0.435 173 R N 0.041 120.602 120.500 0.101 0.000 2.075 173 R HA -0.159 4.185 4.340 0.008 0.000 0.232 173 R C 2.352 178.714 176.300 0.104 0.000 1.126 173 R CA 1.043 57.253 56.100 0.182 0.000 0.963 173 R CB -0.219 30.195 30.300 0.190 0.000 0.858 173 R HN 0.254 nan 8.270 nan 0.000 0.435 174 K N 0.961 121.393 120.400 0.053 0.000 2.026 174 K HA -0.169 4.156 4.320 0.008 0.000 0.208 174 K C 2.094 178.699 176.600 0.009 0.000 1.048 174 K CA 1.171 57.478 56.287 0.034 0.000 0.929 174 K CB -0.130 32.381 32.500 0.018 0.000 0.713 174 K HN 0.034 nan 8.250 nan 0.000 0.439 175 L N 1.094 122.294 121.223 -0.039 0.000 2.046 175 L HA -0.087 4.258 4.340 0.008 0.000 0.208 175 L C 2.233 179.063 176.870 -0.066 0.000 1.077 175 L CA 2.023 56.819 54.840 -0.073 0.000 0.747 175 L CB -0.691 41.288 42.059 -0.133 0.000 0.896 175 L HN 0.201 nan 8.230 nan 0.000 0.432 176 A N -1.138 121.611 122.820 -0.118 0.000 1.908 176 A HA -0.160 4.164 4.320 0.008 0.000 0.218 176 A C 2.265 180.057 177.584 0.346 0.000 1.181 176 A CA 2.063 54.092 52.037 -0.013 0.000 0.627 176 A CB -1.115 17.766 19.000 -0.199 0.000 0.818 176 A HN 0.306 nan 8.150 nan 0.000 0.445 177 V N -0.236 119.810 119.914 0.219 0.000 2.358 177 V HA -0.304 3.820 4.120 0.008 0.000 0.246 177 V C 2.628 178.739 176.094 0.030 0.000 1.047 177 V CA 2.269 64.656 62.300 0.146 0.000 1.035 177 V CB -0.863 31.021 31.823 0.101 0.000 0.658 177 V HN 0.650 nan 8.190 nan 0.000 0.452 178 Q N -0.680 119.132 119.800 0.020 0.000 2.119 178 Q HA -0.139 4.206 4.340 0.008 0.000 0.201 178 Q C 2.332 178.307 176.000 -0.043 0.000 0.972 178 Q CA 1.596 57.386 55.803 -0.021 0.000 0.847 178 Q CB -0.243 28.485 28.738 -0.016 0.000 0.903 178 Q HN 0.526 nan 8.270 nan 0.000 0.433 179 V N 0.838 120.757 119.914 0.009 0.000 2.358 179 V HA -0.280 3.844 4.120 0.008 0.000 0.246 179 V C 2.227 178.226 176.094 -0.159 0.000 1.047 179 V CA 1.793 64.107 62.300 0.024 0.000 1.035 179 V CB -0.956 30.966 31.823 0.165 0.000 0.658 179 V HN 0.412 nan 8.190 nan 0.000 0.452 180 A N -0.304 122.325 122.820 -0.318 0.000 1.865 180 A HA -0.272 4.052 4.320 0.008 0.000 0.217 180 A C 2.176 179.226 177.584 -0.890 0.000 1.191 180 A CA 2.066 53.389 52.037 -1.189 0.000 0.623 180 A CB -0.543 17.850 19.000 -1.011 0.000 0.826 180 A HN 0.613 nan 8.150 nan 0.000 0.444 181 E N -0.584 119.361 120.200 -0.425 0.000 2.110 181 E HA -0.220 4.135 4.350 0.008 0.000 0.193 181 E C 2.067 178.546 176.600 -0.201 0.000 0.988 181 E CA 1.313 57.553 56.400 -0.267 0.000 0.804 181 E CB -0.142 29.466 29.700 -0.152 0.000 0.745 181 E HN 0.927 nan 8.360 nan 0.000 0.458 182 E N 0.722 120.820 120.200 -0.169 0.000 2.216 182 E HA -0.130 4.225 4.350 0.008 0.000 0.192 182 E C 0.954 177.508 176.600 -0.078 0.000 0.988 182 E CA 1.001 57.344 56.400 -0.094 0.000 0.834 182 E CB 0.001 29.667 29.700 -0.056 0.000 0.772 182 E HN 0.118 nan 8.360 nan 0.000 0.479 183 N N -0.229 118.392 118.700 -0.132 0.000 2.268 183 N HA 0.190 4.934 4.740 0.008 0.000 0.204 183 N C 0.317 175.856 175.510 0.049 0.000 1.124 183 N CA 0.543 53.591 53.050 -0.003 0.000 0.838 183 N CB 1.400 39.974 38.487 0.144 0.000 0.994 183 N HN 0.338 nan 8.380 nan 0.000 0.489 184 G N 0.812 109.565 108.800 -0.078 0.000 2.136 184 G HA2 -0.275 3.689 3.960 0.008 0.000 0.242 184 G HA3 -0.275 3.689 3.960 0.008 0.000 0.242 184 G C 0.219 175.165 174.900 0.077 0.000 0.989 184 G CA 0.435 45.537 45.100 0.003 0.000 0.682 184 G HN 0.496 nan 8.290 nan 0.000 0.522 185 F N -1.457 118.448 119.950 -0.074 0.000 2.814 185 F HA 0.590 5.125 4.527 0.013 0.000 0.326 185 F C 1.364 177.085 175.800 -0.131 0.000 1.159 185 F CA -0.115 57.830 58.000 -0.091 0.000 1.234 185 F CB -0.065 38.888 39.000 -0.078 0.000 1.016 185 F HN 0.074 nan 8.300 nan 0.000 0.510 186 G N 1.871 110.485 108.800 -0.310 0.000 2.470 186 G HA2 -0.314 3.651 3.960 0.008 0.000 0.220 186 G HA3 -0.314 3.651 3.960 0.008 0.000 0.220 186 G C 1.531 176.339 174.900 -0.153 0.000 1.121 186 G CA 1.033 45.977 45.100 -0.259 0.000 0.766 186 G HN 0.543 nan 8.290 nan 0.000 0.553 187 N N 0.954 119.597 118.700 -0.095 0.000 2.453 187 N HA -0.040 4.705 4.740 0.008 0.000 0.183 187 N C 1.879 177.333 175.510 -0.094 0.000 1.041 187 N CA 0.611 53.608 53.050 -0.087 0.000 0.900 187 N CB -0.369 38.095 38.487 -0.038 0.000 0.961 187 N HN 0.393 nan 8.380 nan 0.000 0.443 188 L N 0.377 121.578 121.223 -0.036 0.000 2.509 188 L HA 0.207 4.551 4.340 0.008 0.000 0.222 188 L C 0.267 177.145 176.870 0.012 0.000 1.123 188 L CA 0.001 54.836 54.840 -0.009 0.000 0.856 188 L CB 0.208 42.268 42.059 0.002 0.000 0.985 188 L HN -0.090 nan 8.230 nan 0.000 0.456 189 V N 0.496 120.366 119.914 -0.074 0.000 2.407 189 V HA 0.297 4.422 4.120 0.008 0.000 0.278 189 V C -0.096 175.880 176.094 -0.196 0.000 1.037 189 V CA -0.553 61.762 62.300 0.024 0.000 0.900 189 V CB 0.958 32.791 31.823 0.016 0.000 0.983 189 V HN 0.164 nan 8.190 nan 0.000 0.459 190 H N 3.250 122.428 119.070 0.179 0.000 2.864 190 H HA 0.625 5.186 4.556 0.008 0.000 0.354 190 H C -1.085 174.339 175.328 0.159 0.000 1.208 190 H CA -0.898 55.231 56.048 0.136 0.000 1.191 190 H CB 2.397 32.221 29.762 0.103 0.000 1.889 190 H HN 0.560 nan 8.280 nan 0.000 0.574 191 Q N 0.033 119.985 119.800 0.254 0.000 2.394 191 Q HA 0.617 4.962 4.340 0.008 0.000 0.273 191 Q C -0.535 175.540 176.000 0.125 0.000 1.089 191 Q CA -1.074 54.830 55.803 0.169 0.000 0.812 191 Q CB 3.444 32.261 28.738 0.131 0.000 1.353 191 Q HN 0.890 nan 8.270 nan 0.000 0.438 192 G N -0.129 108.715 108.800 0.074 0.000 2.488 192 G HA2 0.440 4.405 3.960 0.008 0.000 0.301 192 G HA3 0.440 4.405 3.960 0.008 0.000 0.301 192 G C -1.662 173.250 174.900 0.021 0.000 1.339 192 G CA -0.524 44.607 45.100 0.052 0.000 0.803 192 G HN 0.329 nan 8.290 nan 0.000 0.482 193 V N 0.761 120.698 119.914 0.039 0.000 2.407 193 V HA 0.449 4.574 4.120 0.008 0.000 0.278 193 V C -0.809 175.350 176.094 0.108 0.000 1.037 193 V CA -0.536 61.798 62.300 0.057 0.000 0.900 193 V CB 1.021 32.879 31.823 0.057 0.000 0.983 193 V HN 0.658 nan 8.190 nan 0.000 0.459 194 Y N 5.171 125.470 120.300 -0.000 0.000 2.328 194 Y HA 0.657 5.211 4.550 0.007 0.000 0.337 194 Y C -0.313 175.639 175.900 0.087 0.000 1.008 194 Y CA -0.606 57.511 58.100 0.028 0.000 1.129 194 Y CB 1.749 40.206 38.460 -0.006 0.000 1.185 194 Y HN 0.450 nan 8.280 nan 0.000 0.476 195 V N 8.613 128.426 119.914 -0.169 0.000 2.513 195 V HA 0.450 4.574 4.120 0.008 0.000 0.299 195 V C -0.717 175.251 176.094 -0.209 0.000 1.035 195 V CA -0.961 61.311 62.300 -0.047 0.000 0.889 195 V CB 1.546 33.358 31.823 -0.019 0.000 0.988 195 V HN 0.958 nan 8.190 nan 0.000 0.440 196 M N 6.234 125.885 119.600 0.085 0.000 2.084 196 M HA 0.433 4.918 4.480 0.008 0.000 0.351 196 M C -0.424 175.934 176.300 0.096 0.000 1.240 196 M CA -0.269 55.119 55.300 0.147 0.000 1.083 196 M CB 0.471 33.261 32.600 0.315 0.000 1.593 196 M HN 0.834 nan 8.290 nan 0.000 0.463 197 N N 3.688 122.417 118.700 0.048 0.000 2.426 197 N HA 0.324 5.068 4.740 0.008 0.000 0.257 197 N C 0.973 176.539 175.510 0.093 0.000 1.002 197 N CA 0.165 53.245 53.050 0.049 0.000 0.942 197 N CB 1.490 39.982 38.487 0.008 0.000 1.112 197 N HN 0.795 nan 8.380 nan 0.000 0.499 198 G N 2.564 111.423 108.800 0.098 0.000 2.505 198 G HA2 0.087 4.052 3.960 0.008 0.000 0.220 198 G HA3 0.087 4.052 3.960 0.008 0.000 0.220 198 G C 0.812 175.802 174.900 0.149 0.000 1.145 198 G CA 0.768 45.945 45.100 0.128 0.000 0.761 198 G HN 1.179 nan 8.290 nan 0.000 0.571 199 G N -0.425 108.408 108.800 0.054 0.000 2.725 199 G HA2 -0.032 3.933 3.960 0.008 0.000 0.220 199 G HA3 -0.032 3.933 3.960 0.008 0.000 0.220 199 G C -1.225 173.648 174.900 -0.044 0.000 1.357 199 G CA 0.135 45.206 45.100 -0.049 0.000 0.866 199 G HN 0.473 nan 8.290 nan 0.000 0.548 200 P HA 0.288 nan 4.420 nan 0.000 0.261 200 P C 0.629 177.668 177.300 -0.435 0.000 1.268 200 P CA 0.068 62.896 63.100 -0.454 0.000 0.833 200 P CB -0.034 31.349 31.700 -0.529 0.000 1.231 201 C N 0.840 119.986 119.300 -0.256 0.000 2.662 201 C HA 0.132 4.597 4.460 0.008 0.000 0.420 201 C C 1.169 176.021 174.990 -0.229 0.000 1.314 201 C CA -0.255 58.641 59.018 -0.204 0.000 1.963 201 C CB -1.363 26.325 27.740 -0.086 0.000 2.686 201 C HN 0.246 nan 8.230 nan 0.000 0.609 202 Y N 0.822 121.070 120.300 -0.087 0.000 2.394 202 Y HA 0.144 4.699 4.550 0.007 0.000 0.351 202 Y C 1.007 176.879 175.900 -0.047 0.000 1.272 202 Y CA 0.134 58.196 58.100 -0.063 0.000 1.508 202 Y CB 0.472 38.903 38.460 -0.049 0.000 1.369 202 Y HN 0.591 nan 8.280 nan 0.000 0.639 203 E N 0.346 120.644 120.200 0.162 0.000 2.313 203 E HA 0.156 4.511 4.350 0.008 0.000 0.276 203 E C -0.124 176.506 176.600 0.050 0.000 1.031 203 E CA -0.461 55.980 56.400 0.068 0.000 0.857 203 E CB 0.538 30.265 29.700 0.045 0.000 1.040 203 E HN 0.496 nan 8.360 nan 0.000 0.408 204 T N 0.134 114.705 114.554 0.028 0.000 2.813 204 T HA 0.119 4.473 4.350 0.008 0.000 0.297 204 T C -1.724 172.980 174.700 0.007 0.000 1.036 204 T CA -1.481 60.628 62.100 0.016 0.000 1.044 204 T CB 0.701 69.575 68.868 0.009 0.000 0.993 204 T HN 0.139 nan 8.240 nan 0.000 0.535 205 P HA -0.069 nan 4.420 nan 0.000 0.216 205 P C 1.642 178.940 177.300 -0.003 0.000 1.153 205 P CA 1.640 64.737 63.100 -0.005 0.000 0.858 205 P CB -0.326 31.369 31.700 -0.007 0.000 0.789 206 A N -0.275 122.545 122.820 -0.001 0.000 1.930 206 A HA -0.210 4.115 4.320 0.008 0.000 0.217 206 A C 2.156 179.740 177.584 0.000 0.000 1.175 206 A CA 1.572 53.608 52.037 -0.001 0.000 0.627 206 A CB -1.161 17.839 19.000 -0.000 0.000 0.815 206 A HN 0.164 nan 8.150 nan 0.000 0.443 207 E N -0.777 119.424 120.200 0.002 0.000 2.077 207 E HA -0.187 4.168 4.350 0.008 0.000 0.193 207 E C 2.063 178.663 176.600 0.000 0.000 0.989 207 E CA 1.389 57.791 56.400 0.003 0.000 0.800 207 E CB -0.359 29.345 29.700 0.006 0.000 0.746 207 E HN 0.679 nan 8.360 nan 0.000 0.452 208 C N 0.338 119.637 119.300 -0.001 0.000 2.429 208 C HA -0.110 4.355 4.460 0.008 0.000 0.277 208 C C 2.848 177.833 174.990 -0.007 0.000 1.262 208 C CA 1.130 60.145 59.018 -0.006 0.000 1.733 208 C CB -0.944 26.791 27.740 -0.009 0.000 2.010 208 C HN 0.516 nan 8.230 nan 0.000 0.483 209 T N 1.074 115.625 114.554 -0.006 0.000 2.746 209 T HA -0.261 4.094 4.350 0.008 0.000 0.267 209 T C 1.812 176.511 174.700 -0.002 0.000 1.039 209 T CA 1.886 63.983 62.100 -0.005 0.000 1.142 209 T CB -0.388 68.477 68.868 -0.004 0.000 0.866 209 T HN 0.644 nan 8.240 nan 0.000 0.444 210 M N 0.614 120.215 119.600 0.000 0.000 2.086 210 M HA -0.060 4.424 4.480 0.008 0.000 0.261 210 M C 1.999 178.302 176.300 0.004 0.000 1.067 210 M CA 1.705 57.007 55.300 0.003 0.000 1.116 210 M CB -0.333 32.270 32.600 0.005 0.000 1.348 210 M HN 0.208 nan 8.290 nan 0.000 0.407 211 L N 0.237 121.461 121.223 0.001 0.000 2.046 211 L HA -0.206 4.138 4.340 0.008 0.000 0.208 211 L C 2.534 179.404 176.870 -0.001 0.000 1.077 211 L CA 0.656 55.496 54.840 0.000 0.000 0.747 211 L CB -0.841 41.212 42.059 -0.010 0.000 0.896 211 L HN 0.399 nan 8.230 nan 0.000 0.432 212 L N 0.230 121.451 121.223 -0.004 0.000 2.046 212 L HA -0.194 4.151 4.340 0.008 0.000 0.208 212 L C 2.157 179.028 176.870 0.003 0.000 1.077 212 L CA 1.818 56.656 54.840 -0.004 0.000 0.747 212 L CB -0.740 41.314 42.059 -0.008 0.000 0.896 212 L HN 0.250 nan 8.230 nan 0.000 0.432 213 N N -0.785 117.917 118.700 0.004 0.000 2.459 213 N HA -0.089 4.656 4.740 0.008 0.000 0.181 213 N C 1.635 177.153 175.510 0.012 0.000 1.046 213 N CA 1.127 54.182 53.050 0.007 0.000 0.904 213 N CB -0.216 38.274 38.487 0.006 0.000 0.964 213 N HN 0.469 nan 8.380 nan 0.000 0.444 214 M N -0.753 118.856 119.600 0.014 0.000 2.619 214 M HA 0.083 4.568 4.480 0.008 0.000 0.251 214 M C 0.740 177.055 176.300 0.025 0.000 1.106 214 M CA 0.453 55.766 55.300 0.022 0.000 1.086 214 M CB 0.221 32.837 32.600 0.026 0.000 1.465 214 M HN 0.188 nan 8.290 nan 0.000 0.506 215 G N 0.416 109.228 108.800 0.021 0.000 2.140 215 G HA2 -0.189 3.776 3.960 0.008 0.000 0.211 215 G HA3 -0.189 3.776 3.960 0.008 0.000 0.211 215 G C -0.281 174.635 174.900 0.026 0.000 1.013 215 G CA -0.597 44.517 45.100 0.023 0.000 0.705 215 G HN 0.460 nan 8.290 nan 0.000 0.508 216 C N 0.575 119.885 119.300 0.018 0.000 2.350 216 C HA 0.600 5.065 4.460 0.008 0.000 0.348 216 C C 1.308 176.299 174.990 0.001 0.000 1.260 216 C CA -0.450 58.577 59.018 0.013 0.000 1.966 216 C CB 1.270 29.010 27.740 0.000 0.000 2.380 216 C HN 0.495 nan 8.230 nan 0.000 0.535 217 D N 0.478 120.881 120.400 0.004 0.000 2.323 217 D HA 0.071 4.715 4.640 0.008 0.000 0.218 217 D C 0.467 176.756 176.300 -0.018 0.000 0.973 217 D CA 1.222 55.219 54.000 -0.005 0.000 0.890 217 D CB 0.561 41.368 40.800 0.011 0.000 1.011 217 D HN 0.541 nan 8.370 nan 0.000 0.499 218 V N -1.431 118.469 119.914 -0.023 0.000 3.007 218 V HA 0.697 4.822 4.120 0.008 0.000 0.311 218 V C -0.650 175.321 176.094 -0.206 0.000 1.120 218 V CA -1.017 61.250 62.300 -0.056 0.000 0.980 218 V CB 2.601 34.445 31.823 0.034 0.000 1.033 218 V HN -0.174 nan 8.190 nan 0.000 0.429 219 V N 2.000 121.776 119.914 -0.229 0.000 2.656 219 V HA 1.051 5.175 4.120 0.008 0.000 0.307 219 V C 0.218 176.119 176.094 -0.323 0.000 1.051 219 V CA 0.792 62.883 62.300 -0.348 0.000 0.893 219 V CB 1.505 33.237 31.823 -0.152 0.000 0.999 219 V HN 1.752 nan 8.190 nan 0.000 0.426 220 G N 4.446 112.970 108.800 -0.460 0.000 2.663 220 G HA2 0.487 4.452 3.960 0.008 0.000 0.299 220 G HA3 0.487 4.452 3.960 0.008 0.000 0.299 220 G C -0.713 174.261 174.900 0.124 0.000 1.372 220 G CA -0.584 44.489 45.100 -0.045 0.000 0.781 220 G HN 0.677 nan 8.290 nan 0.000 0.491 221 M N 1.097 120.859 119.600 0.271 0.000 2.589 221 M HA 0.325 4.809 4.480 0.008 0.000 0.344 221 M C 0.496 177.032 176.300 0.394 0.000 1.168 221 M CA -0.228 55.255 55.300 0.304 0.000 0.956 221 M CB 0.714 33.485 32.600 0.284 0.000 1.370 221 M HN 0.592 nan 8.290 nan 0.000 0.518 222 S N -2.354 113.584 115.700 0.397 0.000 2.790 222 S HA 0.671 5.146 4.470 0.008 0.000 0.292 222 S C 0.444 175.103 174.600 0.099 0.000 1.197 222 S CA 0.281 58.645 58.200 0.273 0.000 0.851 222 S CB 1.970 65.371 63.200 0.335 0.000 1.217 222 S HN 0.232 nan 8.310 nan 0.000 0.526 223 T N 0.563 115.097 114.554 -0.033 0.000 12.493 223 T HA -0.203 4.151 4.350 0.008 0.000 0.412 223 T C 1.233 175.798 174.700 -0.224 0.000 1.492 223 T CA 1.394 63.401 62.100 -0.156 0.000 2.445 223 T CB -1.811 66.886 68.868 -0.286 0.000 2.784 223 T HN 0.694 nan 8.240 nan 0.000 0.755 224 I N 2.215 122.610 120.570 -0.292 0.000 2.208 224 I HA -0.081 4.094 4.170 0.008 0.000 0.245 224 I C -0.459 175.316 176.117 -0.569 0.000 1.097 224 I CA 1.813 62.789 61.300 -0.540 0.000 1.363 224 I CB -2.630 34.898 38.000 -0.787 0.000 1.051 224 I HN 0.354 nan 8.210 nan 0.000 0.413 225 P HA -0.154 nan 4.420 nan 0.000 0.215 225 P C 1.545 178.736 177.300 -0.182 0.000 1.157 225 P CA 1.474 64.438 63.100 -0.226 0.000 0.868 225 P CB 0.015 31.676 31.700 -0.065 0.000 0.788 226 E N -0.832 119.271 120.200 -0.162 0.000 2.106 226 E HA -0.104 4.251 4.350 0.008 0.000 0.192 226 E C 1.986 178.508 176.600 -0.130 0.000 0.984 226 E CA 0.837 57.158 56.400 -0.132 0.000 0.806 226 E CB -0.968 28.668 29.700 -0.107 0.000 0.750 226 E HN 0.011 nan 8.360 nan 0.000 0.458 227 V N 0.266 120.084 119.914 -0.160 0.000 2.358 227 V HA -0.225 3.900 4.120 0.008 0.000 0.246 227 V C 2.183 178.198 176.094 -0.132 0.000 1.047 227 V CA 1.274 63.480 62.300 -0.156 0.000 1.035 227 V CB -0.346 31.374 31.823 -0.172 0.000 0.658 227 V HN 0.153 nan 8.190 nan 0.000 0.452 228 V N -0.100 119.728 119.914 -0.144 0.000 2.343 228 V HA -0.233 3.892 4.120 0.008 0.000 0.247 228 V C 2.311 178.390 176.094 -0.024 0.000 1.051 228 V CA 1.752 64.014 62.300 -0.063 0.000 1.036 228 V CB -0.484 31.300 31.823 -0.065 0.000 0.654 228 V HN 0.386 nan 8.190 nan 0.000 0.451 229 I N 0.452 120.982 120.570 -0.067 0.000 2.252 229 I HA -0.187 3.988 4.170 0.008 0.000 0.245 229 I C 2.699 178.814 176.117 -0.004 0.000 1.102 229 I CA 1.826 63.092 61.300 -0.057 0.000 1.385 229 I CB -1.632 36.289 38.000 -0.131 0.000 1.064 229 I HN 0.308 nan 8.210 nan 0.000 0.414 230 A N 1.068 123.866 122.820 -0.036 0.000 1.865 230 A HA -0.204 4.120 4.320 0.008 0.000 0.217 230 A C 2.379 179.961 177.584 -0.004 0.000 1.191 230 A CA 1.380 53.403 52.037 -0.025 0.000 0.623 230 A CB -0.453 18.516 19.000 -0.052 0.000 0.826 230 A HN 0.224 nan 8.150 nan 0.000 0.444 231 R N -0.744 119.746 120.500 -0.016 0.000 2.096 231 R HA -0.129 4.215 4.340 0.008 0.000 0.235 231 R C 2.132 178.457 176.300 0.041 0.000 1.127 231 R CA 1.506 57.601 56.100 -0.009 0.000 0.968 231 R CB -1.316 28.965 30.300 -0.032 0.000 0.861 231 R HN 0.857 nan 8.270 nan 0.000 0.440 232 H N 0.544 119.605 119.070 -0.015 0.000 2.387 232 H HA -0.127 4.434 4.556 0.007 0.000 0.299 232 H C 1.295 176.644 175.328 0.035 0.000 1.099 232 H CA 1.953 58.006 56.048 0.008 0.000 1.315 232 H CB 0.215 29.974 29.762 -0.004 0.000 1.380 232 H HN 0.342 nan 8.280 nan 0.000 0.513 233 C N -0.694 118.631 119.300 0.042 0.000 2.693 233 C HA 0.573 5.038 4.460 0.008 0.000 0.286 233 C C 1.612 176.614 174.990 0.020 0.000 1.277 233 C CA 0.246 59.292 59.018 0.047 0.000 1.705 233 C CB -0.626 27.233 27.740 0.198 0.000 1.879 233 C HN 0.736 nan 8.230 nan 0.000 0.607 234 G N 1.377 110.172 108.800 -0.008 0.000 2.136 234 G HA2 -0.217 3.748 3.960 0.008 0.000 0.242 234 G HA3 -0.217 3.748 3.960 0.008 0.000 0.242 234 G C -0.207 174.691 174.900 -0.004 0.000 0.989 234 G CA 0.243 45.336 45.100 -0.012 0.000 0.682 234 G HN 0.718 nan 8.290 nan 0.000 0.522 235 I N 1.088 121.658 120.570 0.000 0.000 2.441 235 I HA 0.199 4.374 4.170 0.008 0.000 0.287 235 I C 1.067 177.172 176.117 -0.021 0.000 1.049 235 I CA -0.427 60.871 61.300 -0.004 0.000 1.381 235 I CB 0.921 38.922 38.000 0.001 0.000 1.409 235 I HN 0.184 nan 8.210 nan 0.000 0.523 236 Q N 4.457 124.247 119.800 -0.017 0.000 2.373 236 Q HA 0.400 4.744 4.340 0.008 0.000 0.255 236 Q C -0.963 175.027 176.000 -0.017 0.000 0.980 236 Q CA -0.277 55.513 55.803 -0.022 0.000 0.882 236 Q CB 1.776 30.506 28.738 -0.013 0.000 1.249 236 Q HN 0.414 nan 8.270 nan 0.000 0.438 237 V N 2.919 122.820 119.914 -0.022 0.000 2.531 237 V HA 0.429 4.553 4.120 0.008 0.000 0.301 237 V C -1.160 174.998 176.094 0.107 0.000 1.034 237 V CA -0.751 61.544 62.300 -0.008 0.000 0.865 237 V CB 1.333 33.074 31.823 -0.136 0.000 0.995 237 V HN 0.646 nan 8.190 nan 0.000 0.424 238 F N 4.173 124.098 119.950 -0.041 0.000 2.467 238 F HA 0.862 5.392 4.527 0.005 0.000 0.336 238 F C -0.018 175.776 175.800 -0.009 0.000 1.123 238 F CA -0.314 57.657 58.000 -0.048 0.000 0.964 238 F CB 1.413 40.289 39.000 -0.206 0.000 1.136 238 F HN 0.623 nan 8.300 nan 0.000 0.447 239 A N 5.455 127.866 122.820 -0.681 0.000 2.486 239 A HA 0.762 5.087 4.320 0.008 0.000 0.300 239 A C -2.058 175.140 177.584 -0.644 0.000 1.048 239 A CA -0.730 51.008 52.037 -0.499 0.000 0.696 239 A CB 1.795 20.733 19.000 -0.103 0.000 1.278 239 A HN 1.013 nan 8.150 nan 0.000 0.405 240 V N 1.701 121.384 119.914 -0.385 0.000 2.733 240 V HA 0.688 4.812 4.120 0.008 0.000 0.306 240 V C -0.614 175.524 176.094 0.073 0.000 1.084 240 V CA -0.263 61.949 62.300 -0.148 0.000 0.905 240 V CB 2.321 34.084 31.823 -0.099 0.000 1.010 240 V HN 0.991 nan 8.190 nan 0.000 0.424 241 S N 6.442 122.241 115.700 0.165 0.000 2.480 241 S HA 0.593 5.068 4.470 0.008 0.000 0.286 241 S C -0.544 174.250 174.600 0.323 0.000 1.180 241 S CA -0.326 58.017 58.200 0.239 0.000 1.075 241 S CB 1.216 64.582 63.200 0.277 0.000 0.996 241 S HN 0.753 nan 8.310 nan 0.000 0.487 242 L N 5.402 126.809 121.223 0.307 0.000 2.290 242 L HA 0.398 4.742 4.340 0.008 0.000 0.284 242 L C -0.544 176.426 176.870 0.166 0.000 1.078 242 L CA -0.150 54.866 54.840 0.293 0.000 0.815 242 L CB 0.746 42.973 42.059 0.279 0.000 1.162 242 L HN 0.429 nan 8.230 nan 0.000 0.435 243 V N 5.603 125.575 119.914 0.098 0.000 2.364 243 V HA 0.094 4.218 4.120 0.008 0.000 0.252 243 V C 1.336 177.440 176.094 0.018 0.000 1.075 243 V CA 0.689 63.016 62.300 0.046 0.000 1.033 243 V CB -0.238 31.587 31.823 0.002 0.000 1.116 243 V HN 1.013 nan 8.190 nan 0.000 0.488 244 T N 0.847 115.423 114.554 0.037 0.000 3.044 244 T HA 0.123 4.477 4.350 0.008 0.000 0.250 244 T C 0.500 175.189 174.700 -0.019 0.000 1.081 244 T CA 0.204 62.314 62.100 0.017 0.000 1.040 244 T CB -0.182 68.716 68.868 0.051 0.000 0.962 244 T HN 0.720 nan 8.240 nan 0.000 0.506 245 N N 0.050 118.734 118.700 -0.025 0.000 2.277 245 N HA 0.459 5.203 4.740 0.008 0.000 0.286 245 N C -1.439 174.036 175.510 -0.058 0.000 1.140 245 N CA -1.103 51.904 53.050 -0.070 0.000 0.799 245 N CB 1.116 39.519 38.487 -0.141 0.000 1.596 245 N HN -0.124 nan 8.380 nan 0.000 0.473 246 I N 1.712 122.242 120.570 -0.066 0.000 2.312 246 I HA 0.216 4.391 4.170 0.008 0.000 0.291 246 I C 0.289 176.368 176.117 -0.062 0.000 1.031 246 I CA -0.306 60.960 61.300 -0.057 0.000 1.293 246 I CB 0.481 38.449 38.000 -0.053 0.000 1.403 246 I HN 0.630 nan 8.210 nan 0.000 0.484 247 S N 5.285 120.954 115.700 -0.051 0.000 2.558 247 S HA 0.170 4.644 4.470 0.008 0.000 0.288 247 S C 0.222 174.796 174.600 -0.044 0.000 1.318 247 S CA -0.440 57.731 58.200 -0.047 0.000 1.056 247 S CB 0.785 63.965 63.200 -0.032 0.000 0.853 247 S HN 0.357 nan 8.310 nan 0.000 0.505 248 V N 5.378 125.266 119.914 -0.044 0.000 2.350 248 V HA 0.213 4.338 4.120 0.008 0.000 0.276 248 V C 0.836 176.915 176.094 -0.025 0.000 1.028 248 V CA -0.299 61.980 62.300 -0.036 0.000 0.860 248 V CB 0.968 32.766 31.823 -0.041 0.000 0.990 248 V HN 0.833 nan 8.190 nan 0.000 0.453 249 L N 1.573 122.784 121.223 -0.021 0.000 2.513 249 L HA 0.304 4.649 4.340 0.008 0.000 0.222 249 L C 0.588 177.451 176.870 -0.013 0.000 1.096 249 L CA 0.347 55.178 54.840 -0.015 0.000 0.857 249 L CB 0.139 42.190 42.059 -0.015 0.000 1.026 249 L HN 0.585 nan 8.230 nan 0.000 0.469 250 D N 0.188 120.579 120.400 -0.015 0.000 2.232 250 D HA 0.098 4.742 4.640 0.008 0.000 0.242 250 D C 0.653 176.946 176.300 -0.013 0.000 1.093 250 D CA -0.046 53.946 54.000 -0.013 0.000 0.845 250 D CB 2.666 43.457 40.800 -0.014 0.000 1.124 250 D HN -0.244 nan 8.370 nan 0.000 0.467 251 V N 3.993 123.901 119.914 -0.010 0.000 2.667 251 V HA -0.093 4.031 4.120 0.008 0.000 0.252 251 V C 1.461 177.550 176.094 -0.010 0.000 1.065 251 V CA 1.637 63.932 62.300 -0.009 0.000 1.083 251 V CB -0.196 31.623 31.823 -0.006 0.000 0.692 251 V HN 0.562 nan 8.190 nan 0.000 0.468 252 E N -0.168 120.026 120.200 -0.010 0.000 2.489 252 E HA 0.081 4.436 4.350 0.008 0.000 0.193 252 E C 0.865 177.458 176.600 -0.012 0.000 1.057 252 E CA 0.007 56.401 56.400 -0.010 0.000 0.866 252 E CB 0.275 29.970 29.700 -0.009 0.000 0.916 252 E HN 0.463 nan 8.360 nan 0.000 0.500 253 S N 0.621 116.313 115.700 -0.014 0.000 2.565 253 S HA 0.018 4.492 4.470 0.008 0.000 0.274 253 S C 0.544 175.133 174.600 -0.019 0.000 1.309 253 S CA -0.651 57.539 58.200 -0.017 0.000 1.043 253 S CB 0.884 64.072 63.200 -0.021 0.000 0.939 253 S HN -0.017 nan 8.310 nan 0.000 0.504 254 D N 2.187 122.575 120.400 -0.020 0.000 2.317 254 D HA 0.104 4.748 4.640 0.008 0.000 0.211 254 D C 0.190 176.473 176.300 -0.028 0.000 0.966 254 D CA 0.382 54.370 54.000 -0.021 0.000 0.876 254 D CB -0.150 40.639 40.800 -0.019 0.000 0.927 254 D HN 0.312 nan 8.370 nan 0.000 0.519 255 L N 1.531 122.735 121.223 -0.032 0.000 2.485 255 L HA 0.110 4.454 4.340 0.008 0.000 0.275 255 L C 0.766 177.605 176.870 -0.052 0.000 1.207 255 L CA 0.558 55.373 54.840 -0.042 0.000 0.855 255 L CB 0.030 42.063 42.059 -0.043 0.000 1.114 255 L HN 0.043 nan 8.230 nan 0.000 0.485 256 K N 2.119 122.477 120.400 -0.070 0.000 2.587 256 K HA 0.600 4.924 4.320 0.008 0.000 0.276 256 K C -3.002 173.508 176.600 -0.150 0.000 0.956 256 K CA -1.579 54.653 56.287 -0.092 0.000 0.857 256 K CB 1.283 33.745 32.500 -0.064 0.000 1.431 256 K HN 0.268 nan 8.250 nan 0.000 0.420 257 P HA 0.174 nan 4.420 nan 0.000 0.282 257 P C -1.423 175.659 177.300 -0.362 0.000 1.262 257 P CA -0.185 62.644 63.100 -0.452 0.000 0.773 257 P CB 0.492 31.639 31.700 -0.922 0.000 0.879 258 N N 0.746 119.305 118.700 -0.236 0.000 2.354 258 N HA 0.113 4.858 4.740 0.008 0.000 0.287 258 N C 0.930 176.443 175.510 0.005 0.000 1.016 258 N CA -0.480 52.526 53.050 -0.072 0.000 0.871 258 N CB 0.853 39.310 38.487 -0.051 0.000 1.299 258 N HN 0.356 nan 8.380 nan 0.000 0.482 259 H N 2.395 121.493 119.070 0.046 0.000 2.387 259 H HA 0.004 4.564 4.556 0.007 0.000 0.299 259 H C 0.930 176.286 175.328 0.047 0.000 1.090 259 H CA 1.784 57.898 56.048 0.110 0.000 1.332 259 H CB 0.545 30.389 29.762 0.138 0.000 1.386 259 H HN 0.608 nan 8.280 nan 0.000 0.516 260 E N 0.627 120.807 120.200 -0.033 0.000 2.106 260 E HA -0.146 4.209 4.350 0.008 0.000 0.192 260 E C 2.086 178.625 176.600 -0.102 0.000 0.984 260 E CA 1.063 57.408 56.400 -0.091 0.000 0.806 260 E CB -0.100 29.585 29.700 -0.025 0.000 0.750 260 E HN 0.709 nan 8.360 nan 0.000 0.458 261 E N 0.413 120.567 120.200 -0.076 0.000 2.106 261 E HA -0.089 4.265 4.350 0.008 0.000 0.192 261 E C 2.222 178.772 176.600 -0.083 0.000 0.984 261 E CA 0.652 57.008 56.400 -0.073 0.000 0.806 261 E CB 0.075 29.736 29.700 -0.066 0.000 0.750 261 E HN -0.008 nan 8.360 nan 0.000 0.458 262 V N 1.571 121.426 119.914 -0.098 0.000 2.287 262 V HA -0.280 3.844 4.120 0.008 0.000 0.248 262 V C 2.272 178.304 176.094 -0.104 0.000 1.053 262 V CA 1.607 63.862 62.300 -0.075 0.000 1.027 262 V CB -0.393 31.432 31.823 0.003 0.000 0.646 262 V HN 0.292 nan 8.190 nan 0.000 0.447 263 L N -0.238 120.860 121.223 -0.207 0.000 2.093 263 L HA -0.129 4.215 4.340 0.008 0.000 0.208 263 L C 2.703 179.523 176.870 -0.084 0.000 1.085 263 L CA 1.437 56.180 54.840 -0.163 0.000 0.755 263 L CB -0.816 41.108 42.059 -0.225 0.000 0.904 263 L HN 0.371 nan 8.230 nan 0.000 0.435 264 A N -0.296 122.477 122.820 -0.079 0.000 1.902 264 A HA -0.187 4.137 4.320 0.008 0.000 0.217 264 A C 2.365 179.926 177.584 -0.038 0.000 1.181 264 A CA 2.273 54.280 52.037 -0.051 0.000 0.623 264 A CB -0.870 18.101 19.000 -0.049 0.000 0.818 264 A HN 0.357 nan 8.150 nan 0.000 0.443 265 T N -0.240 114.290 114.554 -0.040 0.000 2.788 265 T HA -0.043 4.311 4.350 0.008 0.000 0.268 265 T C 1.938 176.632 174.700 -0.010 0.000 1.044 265 T CA 1.443 63.525 62.100 -0.030 0.000 1.139 265 T CB -0.568 68.281 68.868 -0.033 0.000 0.867 265 T HN 0.591 nan 8.240 nan 0.000 0.454 266 G N 1.079 109.879 108.800 0.000 0.000 2.421 266 G HA2 -0.047 3.917 3.960 0.008 0.000 0.216 266 G HA3 -0.047 3.917 3.960 0.008 0.000 0.216 266 G C 1.824 176.738 174.900 0.023 0.000 1.171 266 G CA 0.850 45.967 45.100 0.028 0.000 0.775 266 G HN 0.572 nan 8.290 nan 0.000 0.543 267 A N 0.099 122.919 122.820 0.001 0.000 1.969 267 A HA -0.033 4.292 4.320 0.008 0.000 0.218 267 A C 2.279 179.864 177.584 0.001 0.000 1.169 267 A CA 2.109 54.146 52.037 -0.001 0.000 0.635 267 A CB -0.382 18.611 19.000 -0.012 0.000 0.810 267 A HN 0.439 nan 8.150 nan 0.000 0.445 268 Q N -0.588 119.209 119.800 -0.005 0.000 2.119 268 Q HA -0.065 4.280 4.340 0.008 0.000 0.201 268 Q C 1.890 177.891 176.000 0.001 0.000 0.972 268 Q CA 1.244 57.042 55.803 -0.009 0.000 0.847 268 Q CB -0.006 28.719 28.738 -0.022 0.000 0.903 268 Q HN 0.401 nan 8.270 nan 0.000 0.433 269 R N -0.511 120.001 120.500 0.020 0.000 2.310 269 R HA 0.227 4.572 4.340 0.008 0.000 0.202 269 R C 1.584 177.952 176.300 0.113 0.000 0.933 269 R CA 0.672 56.811 56.100 0.065 0.000 1.054 269 R CB -0.108 30.241 30.300 0.081 0.000 0.985 269 R HN 0.337 nan 8.270 nan 0.000 0.489 270 A N 1.145 124.001 122.820 0.060 0.000 1.930 270 A HA -0.149 4.176 4.320 0.008 0.000 0.217 270 A C 1.916 179.515 177.584 0.025 0.000 1.175 270 A CA 1.123 53.183 52.037 0.040 0.000 0.627 270 A CB -0.156 18.852 19.000 0.012 0.000 0.815 270 A HN 0.283 nan 8.150 nan 0.000 0.443 271 E N -0.884 119.327 120.200 0.019 0.000 2.106 271 E HA -0.171 4.184 4.350 0.008 0.000 0.192 271 E C 1.924 178.529 176.600 0.007 0.000 0.984 271 E CA 1.161 57.567 56.400 0.009 0.000 0.806 271 E CB -0.198 29.503 29.700 0.002 0.000 0.750 271 E HN 0.496 nan 8.360 nan 0.000 0.458 272 L N 0.583 121.807 121.223 0.002 0.000 2.044 272 L HA -0.117 4.228 4.340 0.008 0.000 0.205 272 L C 2.349 179.212 176.870 -0.011 0.000 1.075 272 L CA 1.544 56.341 54.840 -0.073 0.000 0.747 272 L CB -0.360 41.642 42.059 -0.096 0.000 0.903 272 L HN 0.118 nan 8.230 nan 0.000 0.435 273 M N -0.782 118.880 119.600 0.104 0.000 2.117 273 M HA -0.237 4.247 4.480 0.008 0.000 0.262 273 M C 2.289 178.646 176.300 0.095 0.000 1.065 273 M CA 1.957 57.309 55.300 0.087 0.000 1.114 273 M CB -0.470 32.176 32.600 0.077 0.000 1.361 273 M HN 0.465 nan 8.290 nan 0.000 0.408 274 Q N -1.225 118.588 119.800 0.022 0.000 2.079 274 Q HA -0.167 4.178 4.340 0.008 0.000 0.200 274 Q C 2.136 178.215 176.000 0.133 0.000 0.974 274 Q CA 1.873 57.687 55.803 0.018 0.000 0.840 274 Q CB -0.256 28.477 28.738 -0.008 0.000 0.898 274 Q HN 0.626 nan 8.270 nan 0.000 0.430 275 S N -0.433 115.344 115.700 0.128 0.000 2.382 275 S HA -0.164 4.310 4.470 0.008 0.000 0.228 275 S C 1.400 176.177 174.600 0.296 0.000 1.027 275 S CA 1.216 59.510 58.200 0.158 0.000 0.991 275 S CB -0.476 62.780 63.200 0.094 0.000 0.823 275 S HN 0.678 nan 8.310 nan 0.000 0.469 276 W N 1.336 122.710 121.300 0.123 0.000 2.355 276 W HA -0.003 4.658 4.660 0.002 0.000 0.309 276 W C 1.633 178.278 176.519 0.210 0.000 1.206 276 W CA 0.805 58.292 57.345 0.236 0.000 1.284 276 W CB -1.251 28.336 29.460 0.211 0.000 1.145 276 W HN 0.352 nan 8.180 nan 0.000 0.502 277 F N 1.140 121.107 119.950 0.029 0.000 2.126 277 F HA -0.190 4.343 4.527 0.010 0.000 0.299 277 F C 2.433 178.192 175.800 -0.067 0.000 1.096 277 F CA 2.268 60.192 58.000 -0.126 0.000 1.255 277 F CB -1.081 37.877 39.000 -0.069 0.000 0.997 277 F HN -0.038 nan 8.300 nan 0.000 0.479 278 E N -0.199 120.118 120.200 0.195 0.000 2.077 278 E HA -0.218 4.137 4.350 0.008 0.000 0.193 278 E C 2.043 178.686 176.600 0.071 0.000 0.989 278 E CA 1.271 57.737 56.400 0.110 0.000 0.800 278 E CB -0.144 29.620 29.700 0.106 0.000 0.746 278 E HN 0.381 nan 8.360 nan 0.000 0.452 279 K N 0.134 120.601 120.400 0.112 0.000 2.296 279 K HA -0.009 4.315 4.320 0.008 0.000 0.200 279 K C 1.964 178.577 176.600 0.022 0.000 1.048 279 K CA 0.482 56.827 56.287 0.096 0.000 0.966 279 K CB 0.140 32.749 32.500 0.182 0.000 0.754 279 K HN 0.108 nan 8.250 nan 0.000 0.466 280 I N 0.783 121.314 120.570 -0.065 0.000 2.233 280 I HA -0.244 3.930 4.170 0.008 0.000 0.243 280 I C 2.044 178.049 176.117 -0.187 0.000 1.093 280 I CA 1.182 62.349 61.300 -0.221 0.000 1.380 280 I CB -0.116 37.556 38.000 -0.547 0.000 1.067 280 I HN 0.066 nan 8.210 nan 0.000 0.413 281 I N 0.501 120.983 120.570 -0.147 0.000 2.226 281 I HA -0.296 3.879 4.170 0.008 0.000 0.245 281 I C 2.559 178.640 176.117 -0.059 0.000 1.100 281 I CA 1.389 62.629 61.300 -0.101 0.000 1.374 281 I CB -0.381 37.587 38.000 -0.054 0.000 1.057 281 I HN 0.269 nan 8.210 nan 0.000 0.413 282 E N 1.224 121.405 120.200 -0.033 0.000 2.130 282 E HA -0.256 4.098 4.350 0.008 0.000 0.196 282 E C 1.902 178.487 176.600 -0.025 0.000 0.998 282 E CA 1.320 57.712 56.400 -0.015 0.000 0.806 282 E CB 0.131 29.834 29.700 0.006 0.000 0.738 282 E HN 0.376 nan 8.360 nan 0.000 0.459 283 K N -0.065 120.310 120.400 -0.041 0.000 2.393 283 K HA 0.115 4.440 4.320 0.008 0.000 0.193 283 K C 0.303 176.868 176.600 -0.059 0.000 1.026 283 K CA -0.200 56.060 56.287 -0.044 0.000 1.064 283 K CB 0.216 32.689 32.500 -0.045 0.000 0.833 283 K HN 0.166 nan 8.250 nan 0.000 0.521 284 L N 3.035 124.213 121.223 -0.075 0.000 2.525 284 L HA 0.007 4.352 4.340 0.008 0.000 0.278 284 L C -2.062 174.778 176.870 -0.050 0.000 1.218 284 L CA -1.561 53.233 54.840 -0.077 0.000 0.878 284 L CB -0.210 41.798 42.059 -0.085 0.000 1.127 284 L HN -0.127 nan 8.230 nan 0.000 0.492 285 P HA 0.038 nan 4.420 nan 0.000 0.264 285 P C -1.185 176.100 177.300 -0.025 0.000 1.183 285 P CA 0.260 63.342 63.100 -0.031 0.000 0.763 285 P CB 0.383 32.065 31.700 -0.029 0.000 0.807 286 K N 2.187 122.576 120.400 -0.018 0.000 2.244 286 K HA 0.396 4.721 4.320 0.008 0.000 0.260 286 K C -0.280 176.315 176.600 -0.010 0.000 0.951 286 K CA -0.751 55.529 56.287 -0.013 0.000 0.826 286 K CB 1.602 34.096 32.500 -0.010 0.000 1.108 286 K HN 0.381 nan 8.250 nan 0.000 0.433 287 D N 0.000 120.396 120.400 -0.007 0.000 6.856 287 D HA 0.000 4.645 4.640 0.008 0.000 0.175 287 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 287 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683