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 2zev_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLKXXXXX RLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSX XXGHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ MXXXXXFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKNDNENKYL P 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 4 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 5 K N 1.134 121.534 120.400 0.000 0.000 2.262 5 K HA 0.253 4.573 4.320 0.000 0.000 0.200 5 K C 1.815 178.415 176.600 0.000 0.000 1.049 5 K CA 0.726 57.014 56.287 0.000 0.000 0.979 5 K CB 0.065 32.565 32.500 -0.000 0.000 0.773 5 K HN 0.076 nan 8.250 nan 0.000 0.474 6 M N 0.292 119.893 119.600 0.000 0.000 2.200 6 M HA -0.077 4.403 4.480 0.000 0.000 0.265 6 M C 1.704 178.005 176.300 0.001 0.000 1.066 6 M CA 1.704 57.004 55.300 0.001 0.000 1.127 6 M CB -0.153 32.447 32.600 0.001 0.000 1.379 6 M HN 0.313 nan 8.290 nan 0.000 0.420 7 E N -0.021 120.179 120.200 0.000 0.000 2.106 7 E HA -0.135 4.215 4.350 0.000 0.000 0.192 7 E C 1.813 178.413 176.600 0.001 0.000 0.984 7 E CA 1.162 57.562 56.400 0.000 0.000 0.806 7 E CB 0.039 29.739 29.700 0.000 0.000 0.750 7 E HN 0.618 nan 8.360 nan 0.000 0.458 8 A N 0.981 123.801 122.820 0.001 0.000 1.969 8 A HA -0.163 4.157 4.320 0.000 0.000 0.218 8 A C 1.906 179.491 177.584 0.001 0.000 1.169 8 A CA 1.285 53.323 52.037 0.001 0.000 0.635 8 A CB -0.152 18.848 19.000 0.001 0.000 0.810 8 A HN 0.093 nan 8.150 nan 0.000 0.445 9 K N -0.400 120.001 120.400 0.001 0.000 2.031 9 K HA 0.060 4.380 4.320 0.000 0.000 0.205 9 K C 1.694 178.295 176.600 0.002 0.000 1.049 9 K CA 1.069 57.357 56.287 0.002 0.000 0.939 9 K CB -0.180 32.321 32.500 0.002 0.000 0.717 9 K HN 0.309 nan 8.250 nan 0.000 0.438 10 I N 1.961 122.532 120.570 0.002 0.000 2.252 10 I HA -0.237 3.933 4.170 0.000 0.000 0.245 10 I C 2.125 178.243 176.117 0.002 0.000 1.102 10 I CA 1.620 62.921 61.300 0.002 0.000 1.385 10 I CB -0.905 37.096 38.000 0.001 0.000 1.064 10 I HN 0.255 nan 8.210 nan 0.000 0.414 11 D N 0.806 121.206 120.400 0.001 0.000 2.117 11 D HA -0.255 4.385 4.640 0.000 0.000 0.197 11 D C 2.194 178.495 176.300 0.002 0.000 0.987 11 D CA 1.382 55.382 54.000 0.001 0.000 0.829 11 D CB -0.019 40.782 40.800 0.001 0.000 0.961 11 D HN 0.257 nan 8.370 nan 0.000 0.460 12 E N -0.614 119.587 120.200 0.002 0.000 2.150 12 E HA -0.145 4.205 4.350 0.000 0.000 0.193 12 E C 2.138 178.741 176.600 0.005 0.000 0.985 12 E CA 0.351 56.753 56.400 0.003 0.000 0.814 12 E CB -0.102 29.600 29.700 0.003 0.000 0.752 12 E HN 0.351 nan 8.360 nan 0.000 0.466 13 L N 1.733 122.959 121.223 0.005 0.000 1.976 13 L HA -0.166 4.174 4.340 0.000 0.000 0.209 13 L C 2.439 179.312 176.870 0.006 0.000 1.071 13 L CA 1.824 56.668 54.840 0.007 0.000 0.746 13 L CB -0.614 41.449 42.059 0.007 0.000 0.890 13 L HN 0.271 nan 8.230 nan 0.000 0.432 14 I N -2.893 117.679 120.570 0.003 0.000 2.756 14 I HA -0.140 4.030 4.170 0.000 0.000 0.262 14 I C 1.281 177.398 176.117 0.000 0.000 1.225 14 I CA 1.350 62.650 61.300 0.001 0.000 1.472 14 I CB -0.709 37.290 38.000 -0.001 0.000 1.094 14 I HN 0.350 nan 8.210 nan 0.000 0.454 15 N N 1.548 120.249 118.700 0.001 0.000 2.270 15 N HA 0.150 4.890 4.740 0.000 0.000 0.198 15 N C -0.244 175.267 175.510 0.002 0.000 1.117 15 N CA 0.079 53.129 53.050 0.001 0.000 0.845 15 N CB 0.230 38.717 38.487 0.001 0.000 0.980 15 N HN 0.489 nan 8.380 nan 0.000 0.486 16 N N 0.553 119.256 118.700 0.005 0.000 2.402 16 N HA 0.181 4.921 4.740 0.000 0.000 0.294 16 N C -0.787 174.729 175.510 0.009 0.000 1.203 16 N CA -0.431 52.624 53.050 0.008 0.000 0.838 16 N CB 1.525 40.019 38.487 0.012 0.000 1.306 16 N HN -0.087 nan 8.380 nan 0.000 0.510 17 D N 1.038 121.445 120.400 0.012 0.000 2.368 17 D HA 0.187 4.827 4.640 0.000 0.000 0.240 17 D C -1.880 174.434 176.300 0.023 0.000 1.169 17 D CA -0.398 53.610 54.000 0.013 0.000 0.906 17 D CB 0.118 40.927 40.800 0.016 0.000 1.187 17 D HN 0.229 nan 8.370 nan 0.000 0.435 18 P HA 0.037 nan 4.420 nan 0.000 0.269 18 P C -0.393 176.959 177.300 0.086 0.000 1.209 18 P CA -0.288 62.835 63.100 0.038 0.000 0.776 18 P CB 0.485 32.191 31.700 0.011 0.000 0.876 19 V N 4.127 124.103 119.914 0.103 0.000 2.555 19 V HA 0.146 4.267 4.120 0.000 0.000 0.286 19 V C -0.013 176.238 176.094 0.262 0.000 1.044 19 V CA 0.088 62.466 62.300 0.130 0.000 1.026 19 V CB 0.213 32.080 31.823 0.073 0.000 0.981 19 V HN 0.622 nan 8.190 nan 0.000 0.480 20 W N 5.484 126.776 121.300 -0.014 0.000 2.934 20 W HA 0.450 5.110 4.660 0.000 0.000 0.333 20 W C -0.104 176.411 176.519 -0.006 0.000 1.035 20 W CA -0.714 56.621 57.345 -0.015 0.000 1.256 20 W CB 2.169 31.621 29.460 -0.013 0.000 1.306 20 W HN 0.674 nan 8.180 nan 0.000 0.430 21 S N 1.645 117.066 115.700 -0.466 0.000 2.646 21 S HA 0.221 4.692 4.470 0.000 0.000 0.276 21 S C 1.199 175.515 174.600 -0.474 0.000 1.222 21 S CA 0.110 58.094 58.200 -0.360 0.000 1.014 21 S CB 1.838 64.865 63.200 -0.289 0.000 0.991 21 S HN 0.526 nan 8.310 nan 0.000 0.533 22 S N 1.281 116.845 115.700 -0.225 0.000 2.419 22 S HA -0.191 4.280 4.470 0.000 0.000 0.233 22 S C 1.573 176.058 174.600 -0.190 0.000 1.016 22 S CA 1.020 59.130 58.200 -0.150 0.000 0.974 22 S CB -0.684 62.479 63.200 -0.061 0.000 0.786 22 S HN 0.721 nan 8.310 nan 0.000 0.492 23 Q N 2.107 121.773 119.800 -0.222 0.000 2.020 23 Q HA 0.056 4.396 4.340 0.000 0.000 0.202 23 Q C 2.166 177.999 176.000 -0.278 0.000 0.982 23 Q CA 1.726 57.412 55.803 -0.195 0.000 0.838 23 Q CB -0.519 28.117 28.738 -0.170 0.000 0.899 23 Q HN 0.547 nan 8.270 nan 0.000 0.423 24 N N 0.326 118.721 118.700 -0.508 0.000 2.205 24 N HA -0.187 4.554 4.740 0.000 0.000 0.186 24 N C 1.593 176.796 175.510 -0.511 0.000 1.015 24 N CA 1.204 53.835 53.050 -0.698 0.000 0.862 24 N CB -0.193 37.466 38.487 -1.381 0.000 0.986 24 N HN 0.244 nan 8.380 nan 0.000 0.429 25 E N 0.862 120.793 120.200 -0.448 0.000 2.110 25 E HA -0.031 4.320 4.350 0.000 0.000 0.193 25 E C 1.667 178.325 176.600 0.096 0.000 0.988 25 E CA 1.223 57.681 56.400 0.098 0.000 0.804 25 E CB -0.169 29.620 29.700 0.149 0.000 0.745 25 E HN 0.174 nan 8.360 nan 0.000 0.458 26 S N -0.095 115.597 115.700 -0.012 0.000 2.395 26 S HA 0.018 4.489 4.470 0.000 0.000 0.225 26 S C 1.896 176.497 174.600 0.001 0.000 1.027 26 S CA 0.719 58.925 58.200 0.009 0.000 0.965 26 S CB -0.216 62.976 63.200 -0.013 0.000 0.812 26 S HN 0.256 nan 8.310 nan 0.000 0.482 27 L N 1.608 122.812 121.223 -0.032 0.000 2.079 27 L HA -0.096 4.244 4.340 0.000 0.000 0.210 27 L C 2.239 179.107 176.870 -0.004 0.000 1.081 27 L CA 1.367 56.191 54.840 -0.026 0.000 0.752 27 L CB -0.689 41.343 42.059 -0.046 0.000 0.896 27 L HN 0.452 nan 8.230 nan 0.000 0.433 28 I N -4.989 115.613 120.570 0.054 0.000 3.684 28 I HA 0.034 4.204 4.170 0.000 0.000 0.304 28 I C 1.726 177.897 176.117 0.090 0.000 1.278 28 I CA 0.357 61.705 61.300 0.079 0.000 1.272 28 I CB 0.103 38.190 38.000 0.144 0.000 1.029 28 I HN -0.036 nan 8.210 nan 0.000 0.458 29 S N 1.065 116.817 115.700 0.086 0.000 2.558 29 S HA 0.109 4.580 4.470 0.000 0.000 0.217 29 S C 1.655 176.259 174.600 0.006 0.000 0.975 29 S CA 0.067 58.329 58.200 0.104 0.000 0.912 29 S CB -0.072 63.199 63.200 0.119 0.000 0.776 29 S HN 0.444 nan 8.310 nan 0.000 0.526 30 K N 1.758 122.060 120.400 -0.163 0.000 2.034 30 K HA -0.160 4.161 4.320 0.000 0.000 0.214 30 K C -0.979 175.226 176.600 -0.658 0.000 1.051 30 K CA 1.797 57.806 56.287 -0.462 0.000 0.931 30 K CB -1.216 30.791 32.500 -0.822 0.000 0.715 30 K HN 0.280 nan 8.250 nan 0.000 0.446 31 P HA -0.164 nan 4.420 nan 0.000 0.218 31 P C 0.971 178.278 177.300 0.011 0.000 1.149 31 P CA 1.069 64.009 63.100 -0.267 0.000 0.817 31 P CB 0.000 31.671 31.700 -0.049 0.000 0.785 32 Y N 0.692 120.959 120.300 -0.055 0.000 2.184 32 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 32 Y C 2.042 177.953 175.900 0.019 0.000 1.129 32 Y CA 1.458 59.558 58.100 -0.001 0.000 1.144 32 Y CB -0.731 37.724 38.460 -0.007 0.000 0.995 32 Y HN -0.159 nan 8.280 nan 0.000 0.513 33 N N -0.408 118.387 118.700 0.159 0.000 2.192 33 N HA -0.260 4.480 4.740 0.000 0.000 0.188 33 N C 1.687 177.223 175.510 0.043 0.000 1.013 33 N CA 1.801 54.913 53.050 0.104 0.000 0.863 33 N CB -0.710 37.834 38.487 0.096 0.000 0.990 33 N HN 0.576 nan 8.380 nan 0.000 0.430 34 H N 0.681 119.745 119.070 -0.011 0.000 2.321 34 H HA 0.095 4.651 4.556 0.001 0.000 0.300 34 H C 2.029 177.345 175.328 -0.019 0.000 1.087 34 H CA 1.300 57.380 56.048 0.054 0.000 1.319 34 H CB -0.261 29.640 29.762 0.232 0.000 1.379 34 H HN 0.173 nan 8.280 nan 0.000 0.501 35 I N -0.015 120.504 120.570 -0.086 0.000 3.001 35 I HA -0.125 4.045 4.170 0.000 0.000 0.268 35 I C 1.371 177.341 176.117 -0.246 0.000 1.267 35 I CA 0.475 61.663 61.300 -0.186 0.000 1.472 35 I CB 0.008 37.913 38.000 -0.159 0.000 1.089 35 I HN 0.346 nan 8.210 nan 0.000 0.468 36 L N 0.260 121.327 121.223 -0.260 0.000 2.201 36 L HA -0.144 4.197 4.340 0.000 0.000 0.212 36 L C 1.875 178.677 176.870 -0.114 0.000 1.105 36 L CA 0.849 55.581 54.840 -0.180 0.000 0.775 36 L CB -0.301 41.697 42.059 -0.103 0.000 0.913 36 L HN 0.292 nan 8.230 nan 0.000 0.440 37 L N -0.255 120.885 121.223 -0.140 0.000 2.786 37 L HA -0.085 4.255 4.340 0.000 0.000 0.250 37 L C 0.469 177.278 176.870 -0.102 0.000 1.151 37 L CA 0.709 55.480 54.840 -0.114 0.000 0.910 37 L CB -0.750 41.217 42.059 -0.153 0.000 1.082 37 L HN 0.204 nan 8.230 nan 0.000 0.433 45 L N 2.789 124.012 121.223 -0.001 0.000 2.081 45 L HA -0.106 4.234 4.340 0.000 0.000 0.212 45 L C 1.605 178.484 176.870 0.016 0.000 1.080 45 L CA 2.356 57.201 54.840 0.008 0.000 0.754 45 L CB -0.686 41.383 42.059 0.016 0.000 0.893 45 L HN 0.260 nan 8.230 nan 0.000 0.433 46 N N -0.992 117.721 118.700 0.023 0.000 2.166 46 N HA -0.218 4.523 4.740 0.000 0.000 0.186 46 N C 1.743 177.276 175.510 0.039 0.000 1.019 46 N CA 1.488 54.557 53.050 0.032 0.000 0.856 46 N CB -0.293 38.217 38.487 0.038 0.000 0.993 46 N HN 0.389 nan 8.380 nan 0.000 0.426 47 L N 0.310 121.559 121.223 0.044 0.000 2.156 47 L HA 0.134 4.475 4.340 0.000 0.000 0.208 47 L C 1.789 178.691 176.870 0.052 0.000 1.095 47 L CA 1.307 56.186 54.840 0.065 0.000 0.770 47 L CB -0.426 41.682 42.059 0.081 0.000 0.914 47 L HN 0.279 nan 8.230 nan 0.000 0.439 48 I N -1.667 118.920 120.570 0.027 0.000 2.315 48 I HA -0.239 3.931 4.170 0.000 0.000 0.248 48 I C 2.251 178.382 176.117 0.023 0.000 1.117 48 I CA 0.940 62.252 61.300 0.020 0.000 1.404 48 I CB -0.188 37.814 38.000 0.003 0.000 1.071 48 I HN 0.087 nan 8.210 nan 0.000 0.419 49 V N 0.435 120.363 119.914 0.023 0.000 2.307 49 V HA -0.255 3.865 4.120 0.000 0.000 0.245 49 V C 2.498 178.606 176.094 0.022 0.000 1.045 49 V CA 1.563 63.875 62.300 0.021 0.000 1.024 49 V CB -0.656 31.179 31.823 0.021 0.000 0.651 49 V HN 0.428 nan 8.190 nan 0.000 0.449 50 Q N -0.269 119.549 119.800 0.030 0.000 2.050 50 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 50 Q C 2.237 178.251 176.000 0.023 0.000 0.980 50 Q CA 1.692 57.511 55.803 0.028 0.000 0.840 50 Q CB -0.476 28.287 28.738 0.041 0.000 0.898 50 Q HN 0.582 nan 8.270 nan 0.000 0.424 51 I N 1.201 121.792 120.570 0.035 0.000 2.361 51 I HA -0.249 3.922 4.170 0.000 0.000 0.251 51 I C 2.178 178.303 176.117 0.012 0.000 1.133 51 I CA 0.888 62.205 61.300 0.029 0.000 1.413 51 I CB -0.452 37.579 38.000 0.052 0.000 1.073 51 I HN 0.320 nan 8.210 nan 0.000 0.424 52 N N 1.305 120.013 118.700 0.014 0.000 2.459 52 N HA -0.124 4.616 4.740 0.000 0.000 0.181 52 N C 1.840 177.352 175.510 0.004 0.000 1.046 52 N CA 0.383 53.438 53.050 0.009 0.000 0.904 52 N CB 0.138 38.632 38.487 0.011 0.000 0.964 52 N HN 0.348 nan 8.380 nan 0.000 0.444 53 R N -0.017 120.485 120.500 0.002 0.000 2.200 53 R HA -0.073 4.267 4.340 0.000 0.000 0.234 53 R C 1.783 178.078 176.300 -0.007 0.000 1.127 53 R CA 0.869 56.968 56.100 -0.002 0.000 0.989 53 R CB 0.119 30.417 30.300 -0.004 0.000 0.869 53 R HN 0.154 nan 8.270 nan 0.000 0.459 54 V N -0.250 119.657 119.914 -0.011 0.000 2.795 54 V HA -0.038 4.082 4.120 0.000 0.000 0.243 54 V C 1.904 177.991 176.094 -0.012 0.000 1.069 54 V CA 0.863 63.152 62.300 -0.018 0.000 1.089 54 V CB 0.073 31.876 31.823 -0.035 0.000 0.756 54 V HN 0.195 nan 8.190 nan 0.000 0.471 55 M N -0.379 119.217 119.600 -0.007 0.000 2.514 55 M HA 0.209 4.689 4.480 0.000 0.000 0.258 55 M C 0.520 176.821 176.300 0.002 0.000 1.119 55 M CA 0.321 55.620 55.300 -0.002 0.000 1.111 55 M CB -0.888 31.713 32.600 0.001 0.000 1.390 55 M HN 0.400 nan 8.290 nan 0.000 0.475 56 N N 2.235 120.936 118.700 0.002 0.000 2.714 56 N HA -0.161 4.579 4.740 0.000 0.000 0.252 56 N C -0.668 174.847 175.510 0.007 0.000 1.014 56 N CA 0.532 53.585 53.050 0.004 0.000 0.735 56 N CB -1.822 36.667 38.487 0.003 0.000 0.924 56 N HN 0.439 nan 8.380 nan 0.000 0.540 57 L N 0.621 121.849 121.223 0.008 0.000 2.417 57 L HA 0.340 4.680 4.340 0.000 0.000 0.268 57 L C -1.273 175.603 176.870 0.010 0.000 1.158 57 L CA -1.405 53.441 54.840 0.010 0.000 0.819 57 L CB 0.065 42.131 42.059 0.012 0.000 1.112 57 L HN -0.062 nan 8.230 nan 0.000 0.458 58 P HA 0.080 nan 4.420 nan 0.000 0.272 58 P C -0.164 177.142 177.300 0.010 0.000 1.223 58 P CA -0.386 62.720 63.100 0.010 0.000 0.784 58 P CB 0.876 32.582 31.700 0.010 0.000 0.923 59 K N 0.900 121.306 120.400 0.010 0.000 2.218 59 K HA -0.193 4.127 4.320 0.000 0.000 0.205 59 K C 1.150 177.757 176.600 0.011 0.000 1.046 59 K CA 1.833 58.126 56.287 0.011 0.000 0.933 59 K CB -0.257 32.249 32.500 0.010 0.000 0.728 59 K HN 0.442 nan 8.250 nan 0.000 0.454 60 D N 0.397 120.803 120.400 0.011 0.000 2.117 60 D HA -0.120 4.520 4.640 0.000 0.000 0.198 60 D C 1.932 178.239 176.300 0.013 0.000 0.982 60 D CA 1.026 55.032 54.000 0.011 0.000 0.828 60 D CB 0.055 40.861 40.800 0.010 0.000 0.967 60 D HN 0.191 nan 8.370 nan 0.000 0.464 61 Q N -0.430 119.378 119.800 0.014 0.000 2.049 61 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 61 Q C 2.084 178.094 176.000 0.016 0.000 0.971 61 Q CA 0.421 56.234 55.803 0.016 0.000 0.833 61 Q CB -0.089 28.659 28.738 0.017 0.000 0.896 61 Q HN 0.165 nan 8.270 nan 0.000 0.434 62 L N 0.641 121.873 121.223 0.015 0.000 2.043 62 L HA -0.212 4.128 4.340 0.000 0.000 0.212 62 L C 2.150 179.029 176.870 0.015 0.000 1.075 62 L CA 2.118 56.966 54.840 0.014 0.000 0.752 62 L CB -0.676 41.391 42.059 0.013 0.000 0.891 62 L HN 0.171 nan 8.230 nan 0.000 0.432 63 A N -0.732 122.097 122.820 0.015 0.000 1.933 63 A HA -0.184 4.137 4.320 0.000 0.000 0.218 63 A C 2.254 179.849 177.584 0.018 0.000 1.175 63 A CA 2.075 54.121 52.037 0.016 0.000 0.628 63 A CB -0.792 18.218 19.000 0.015 0.000 0.814 63 A HN 0.514 nan 8.150 nan 0.000 0.444 64 I N -0.743 119.837 120.570 0.017 0.000 2.406 64 I HA -0.148 4.023 4.170 0.000 0.000 0.249 64 I C 2.228 178.358 176.117 0.022 0.000 1.122 64 I CA 0.653 61.964 61.300 0.018 0.000 1.431 64 I CB -0.166 37.844 38.000 0.017 0.000 1.087 64 I HN 0.125 nan 8.210 nan 0.000 0.424 65 V N 0.005 119.932 119.914 0.021 0.000 2.392 65 V HA -0.303 3.817 4.120 0.000 0.000 0.249 65 V C 2.585 178.691 176.094 0.020 0.000 1.059 65 V CA 2.242 64.556 62.300 0.023 0.000 1.051 65 V CB -0.554 31.279 31.823 0.017 0.000 0.658 65 V HN 0.470 nan 8.190 nan 0.000 0.455 66 S N -0.838 114.872 115.700 0.017 0.000 2.387 66 S HA -0.220 4.250 4.470 0.000 0.000 0.226 66 S C 2.002 176.620 174.600 0.029 0.000 1.026 66 S CA 1.570 59.779 58.200 0.016 0.000 0.972 66 S CB -0.146 63.064 63.200 0.016 0.000 0.814 66 S HN 0.715 nan 8.310 nan 0.000 0.477 67 Q N 0.183 120.003 119.800 0.032 0.000 2.167 67 Q HA 0.047 4.387 4.340 0.000 0.000 0.202 67 Q C 2.100 178.130 176.000 0.050 0.000 0.970 67 Q CA 1.333 57.160 55.803 0.040 0.000 0.855 67 Q CB -0.193 28.561 28.738 0.026 0.000 0.911 67 Q HN 0.574 nan 8.270 nan 0.000 0.438 68 I N -0.110 120.489 120.570 0.049 0.000 2.113 68 I HA -0.271 3.900 4.170 0.000 0.000 0.238 68 I C 2.164 178.331 176.117 0.083 0.000 1.070 68 I CA 0.996 62.342 61.300 0.075 0.000 1.332 68 I CB -0.288 37.763 38.000 0.085 0.000 1.044 68 I HN 0.044 nan 8.210 nan 0.000 0.402 69 V N 0.670 120.613 119.914 0.047 0.000 2.392 69 V HA -0.252 3.868 4.120 0.000 0.000 0.249 69 V C 2.505 178.635 176.094 0.061 0.000 1.059 69 V CA 1.706 64.014 62.300 0.014 0.000 1.051 69 V CB -0.653 31.144 31.823 -0.044 0.000 0.658 69 V HN 0.403 nan 8.190 nan 0.000 0.455 70 E N -0.061 120.188 120.200 0.082 0.000 2.047 70 E HA -0.146 4.205 4.350 0.000 0.000 0.191 70 E C 2.251 178.971 176.600 0.201 0.000 0.987 70 E CA 1.071 57.554 56.400 0.138 0.000 0.799 70 E CB -0.375 29.399 29.700 0.124 0.000 0.752 70 E HN 0.500 nan 8.360 nan 0.000 0.449 71 L N 0.472 121.801 121.223 0.177 0.000 1.989 71 L HA -0.205 4.136 4.340 0.000 0.000 0.211 71 L C 2.624 179.624 176.870 0.216 0.000 1.071 71 L CA 1.045 55.998 54.840 0.189 0.000 0.749 71 L CB -0.452 41.638 42.059 0.051 0.000 0.890 71 L HN 0.128 nan 8.230 nan 0.000 0.431 72 L N -1.307 120.030 121.223 0.191 0.000 2.083 72 L HA -0.258 4.082 4.340 0.000 0.000 0.209 72 L C 2.646 179.649 176.870 0.222 0.000 1.083 72 L CA 1.155 56.128 54.840 0.222 0.000 0.752 72 L CB -0.698 41.410 42.059 0.081 0.000 0.899 72 L HN 0.355 nan 8.230 nan 0.000 0.433 73 H N 0.382 119.480 119.070 0.047 0.000 2.333 73 H HA -0.081 4.475 4.556 0.001 0.000 0.302 73 H C 2.129 177.474 175.328 0.029 0.000 1.075 73 H CA 1.593 57.639 56.048 -0.002 0.000 1.348 73 H CB 0.059 29.784 29.762 -0.062 0.000 1.393 73 H HN 0.171 nan 8.280 nan 0.000 0.509 74 N N -0.112 118.570 118.700 -0.031 0.000 2.188 74 N HA -0.111 4.629 4.740 0.000 0.000 0.184 74 N C 1.989 177.456 175.510 -0.072 0.000 1.018 74 N CA 1.243 54.196 53.050 -0.162 0.000 0.858 74 N CB -0.231 38.128 38.487 -0.213 0.000 0.989 74 N HN 0.287 nan 8.380 nan 0.000 0.426 75 S N 0.541 116.284 115.700 0.072 0.000 2.368 75 S HA -0.030 4.440 4.470 0.000 0.000 0.224 75 S C 2.168 176.742 174.600 -0.045 0.000 1.029 75 S CA 0.777 58.962 58.200 -0.025 0.000 0.988 75 S CB -0.137 62.935 63.200 -0.213 0.000 0.838 75 S HN 0.296 nan 8.310 nan 0.000 0.462 76 S N 1.708 117.454 115.700 0.076 0.000 2.370 76 S HA -0.001 4.469 4.470 0.000 0.000 0.226 76 S C 1.778 176.376 174.600 -0.002 0.000 1.033 76 S CA 0.958 59.212 58.200 0.091 0.000 1.011 76 S CB -0.424 62.827 63.200 0.085 0.000 0.852 76 S HN 0.374 nan 8.310 nan 0.000 0.457 77 L N 0.929 122.105 121.223 -0.079 0.000 2.027 77 L HA -0.084 4.256 4.340 0.000 0.000 0.206 77 L C 2.295 179.151 176.870 -0.022 0.000 1.074 77 L CA 1.038 55.830 54.840 -0.080 0.000 0.745 77 L CB -0.758 41.195 42.059 -0.177 0.000 0.898 77 L HN 0.287 nan 8.230 nan 0.000 0.433 78 L N -0.297 120.912 121.223 -0.023 0.000 2.013 78 L HA -0.289 4.051 4.340 0.000 0.000 0.212 78 L C 2.611 179.499 176.870 0.029 0.000 1.073 78 L CA 1.276 56.133 54.840 0.028 0.000 0.753 78 L CB -0.508 41.567 42.059 0.026 0.000 0.890 78 L HN 0.276 nan 8.230 nan 0.000 0.432 79 I N -0.207 120.366 120.570 0.004 0.000 2.315 79 I HA -0.264 3.906 4.170 0.000 0.000 0.248 79 I C 2.194 178.307 176.117 -0.007 0.000 1.117 79 I CA 1.579 62.883 61.300 0.006 0.000 1.404 79 I CB -1.046 36.979 38.000 0.041 0.000 1.071 79 I HN 0.340 nan 8.210 nan 0.000 0.419 80 D N 1.046 121.447 120.400 0.002 0.000 2.144 80 D HA -0.220 4.421 4.640 0.000 0.000 0.199 80 D C 1.663 177.962 176.300 -0.002 0.000 0.984 80 D CA 1.307 55.307 54.000 0.001 0.000 0.834 80 D CB 0.178 40.986 40.800 0.013 0.000 0.955 80 D HN 0.164 nan 8.370 nan 0.000 0.465 81 D N -0.392 120.018 120.400 0.017 0.000 2.144 81 D HA -0.081 4.559 4.640 0.000 0.000 0.200 81 D C 2.164 178.374 176.300 -0.151 0.000 0.978 81 D CA 0.545 54.576 54.000 0.051 0.000 0.833 81 D CB -0.092 40.816 40.800 0.179 0.000 0.961 81 D HN 0.394 nan 8.370 nan 0.000 0.470 82 I N 1.102 121.502 120.570 -0.283 0.000 2.163 82 I HA -0.216 3.954 4.170 0.000 0.000 0.240 82 I C 2.180 178.146 176.117 -0.252 0.000 1.081 82 I CA 1.068 62.058 61.300 -0.518 0.000 1.353 82 I CB -0.215 37.614 38.000 -0.286 0.000 1.054 82 I HN -0.056 nan 8.210 nan 0.000 0.407 83 E N 0.670 120.796 120.200 -0.123 0.000 2.160 83 E HA -0.224 4.127 4.350 0.000 0.000 0.195 83 E C 0.989 177.557 176.600 -0.054 0.000 0.991 83 E CA 1.239 57.599 56.400 -0.065 0.000 0.810 83 E CB -0.101 29.582 29.700 -0.029 0.000 0.742 83 E HN 0.495 nan 8.360 nan 0.000 0.466 84 D N -0.151 120.224 120.400 -0.042 0.000 2.349 84 D HA -0.006 4.634 4.640 0.000 0.000 0.214 84 D C 0.004 176.301 176.300 -0.006 0.000 1.063 84 D CA 0.048 54.042 54.000 -0.010 0.000 0.847 84 D CB -0.133 40.682 40.800 0.025 0.000 0.933 84 D HN 0.135 nan 8.370 nan 0.000 0.513 85 N N 0.153 118.829 118.700 -0.041 0.000 2.740 85 N HA -0.216 4.524 4.740 0.000 0.000 0.248 85 N C -0.523 175.041 175.510 0.089 0.000 1.062 85 N CA 0.104 53.159 53.050 0.008 0.000 0.704 85 N CB -0.587 37.900 38.487 0.001 0.000 0.968 85 N HN 0.168 nan 8.380 nan 0.000 0.547 86 A N 0.839 123.744 122.820 0.141 0.000 2.409 86 A HA 0.377 4.698 4.320 0.000 0.000 0.262 86 A C -0.980 176.684 177.584 0.134 0.000 1.113 86 A CA -0.946 51.175 52.037 0.140 0.000 0.790 86 A CB 0.593 19.683 19.000 0.150 0.000 1.046 86 A HN 0.299 nan 8.150 nan 0.000 0.496 87 P HA 0.138 nan 4.420 nan 0.000 0.234 87 P C -0.114 177.141 177.300 -0.076 0.000 1.175 87 P CA 0.619 63.676 63.100 -0.072 0.000 0.801 87 P CB 0.307 31.926 31.700 -0.134 0.000 0.891 88 L N -0.203 121.001 121.223 -0.032 0.000 2.381 88 L HA 0.617 4.957 4.340 0.000 0.000 0.268 88 L C -0.113 176.837 176.870 0.134 0.000 0.997 88 L CA -1.027 53.835 54.840 0.037 0.000 0.818 88 L CB 2.564 44.637 42.059 0.024 0.000 1.310 88 L HN -0.274 nan 8.230 nan 0.000 0.416 89 R N 2.344 122.914 120.500 0.117 0.000 2.515 89 R HA 0.467 4.807 4.340 0.000 0.000 0.291 89 R C -0.728 175.621 176.300 0.081 0.000 1.046 89 R CA -0.733 55.432 56.100 0.109 0.000 0.914 89 R CB 0.879 31.231 30.300 0.087 0.000 1.191 89 R HN 0.525 nan 8.270 nan 0.000 0.435 90 R N 3.558 124.107 120.500 0.082 0.000 3.336 90 R HA -0.201 4.139 4.340 0.000 0.000 0.260 90 R C 0.696 177.029 176.300 0.056 0.000 1.032 90 R CA 0.993 57.125 56.100 0.054 0.000 0.693 90 R CB -1.874 28.438 30.300 0.021 0.000 1.134 90 R HN 1.234 nan 8.270 nan 0.000 0.433 91 G N -1.064 107.792 108.800 0.095 0.000 2.189 91 G HA2 -0.407 3.553 3.960 0.000 0.000 0.267 91 G HA3 -0.407 3.553 3.960 0.000 0.000 0.267 91 G C 0.031 174.972 174.900 0.069 0.000 0.975 91 G CA 0.969 46.125 45.100 0.093 0.000 0.644 91 G HN 0.522 nan 8.290 nan 0.000 0.537 92 Q N -0.065 119.771 119.800 0.061 0.000 2.458 92 Q HA 0.702 5.042 4.340 0.000 0.000 0.282 92 Q C 0.344 176.391 176.000 0.078 0.000 1.106 92 Q CA -0.004 55.834 55.803 0.058 0.000 0.814 92 Q CB 1.045 29.803 28.738 0.033 0.000 1.425 92 Q HN 0.193 nan 8.270 nan 0.000 0.437 93 T N 1.937 116.535 114.554 0.074 0.000 2.934 93 T HA 0.199 4.549 4.350 0.000 0.000 0.306 93 T C -0.214 174.526 174.700 0.065 0.000 1.042 93 T CA 0.463 62.570 62.100 0.012 0.000 1.145 93 T CB -0.153 68.674 68.868 -0.068 0.000 0.982 93 T HN 0.712 nan 8.240 nan 0.000 0.544 94 T N 1.372 115.895 114.554 -0.050 0.000 2.919 94 T HA 0.126 4.476 4.350 0.000 0.000 0.302 94 T C 1.573 176.185 174.700 -0.146 0.000 1.031 94 T CA -0.845 61.234 62.100 -0.035 0.000 1.127 94 T CB 0.742 69.570 68.868 -0.067 0.000 0.952 94 T HN 0.422 nan 8.240 nan 0.000 0.540 95 S N 1.551 117.269 115.700 0.029 0.000 2.402 95 S HA -0.202 4.268 4.470 0.000 0.000 0.233 95 S C 1.782 176.398 174.600 0.026 0.000 1.030 95 S CA 1.839 60.059 58.200 0.034 0.000 1.003 95 S CB -0.716 62.645 63.200 0.269 0.000 0.813 95 S HN 1.061 nan 8.310 nan 0.000 0.477 96 H N 0.589 119.685 119.070 0.044 0.000 2.457 96 H HA 0.171 4.727 4.556 0.000 0.000 0.294 96 H C 1.687 176.999 175.328 -0.028 0.000 1.064 96 H CA 0.926 56.995 56.048 0.036 0.000 1.330 96 H CB -0.493 29.288 29.762 0.032 0.000 1.395 96 H HN 0.293 nan 8.280 nan 0.000 0.541 97 L N -0.074 120.818 121.223 -0.552 0.000 2.313 97 L HA 0.025 4.366 4.340 0.000 0.000 0.214 97 L C 1.897 178.575 176.870 -0.320 0.000 1.119 97 L CA 0.648 55.266 54.840 -0.370 0.000 0.809 97 L CB -0.120 41.704 42.059 -0.391 0.000 0.933 97 L HN 0.370 nan 8.230 nan 0.000 0.449 98 I N -1.546 118.757 120.570 -0.444 0.000 2.512 98 I HA -0.125 4.045 4.170 0.000 0.000 0.247 98 I C 1.623 177.301 176.117 -0.732 0.000 1.094 98 I CA 1.108 61.988 61.300 -0.699 0.000 1.427 98 I CB 0.002 37.300 38.000 -1.171 0.000 1.149 98 I HN 0.046 nan 8.210 nan 0.000 0.438 99 F N 0.999 120.889 119.950 -0.101 0.000 2.749 99 F HA 0.434 4.961 4.527 0.001 0.000 0.300 99 F C 1.121 176.916 175.800 -0.009 0.000 1.103 99 F CA 0.194 58.168 58.000 -0.043 0.000 1.342 99 F CB 0.076 39.060 39.000 -0.026 0.000 1.098 99 F HN 0.095 nan 8.300 nan 0.000 0.586 100 G N 0.231 109.091 108.800 0.101 0.000 2.712 100 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 100 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 100 G C 0.292 175.283 174.900 0.151 0.000 1.181 100 G CA -0.634 44.527 45.100 0.102 0.000 0.762 100 G HN -0.116 nan 8.290 nan 0.000 0.641 101 V N 2.482 122.478 119.914 0.137 0.000 2.332 101 V HA -0.140 3.980 4.120 0.000 0.000 0.248 101 V C 0.699 176.846 176.094 0.089 0.000 1.055 101 V CA 2.975 65.344 62.300 0.116 0.000 1.038 101 V CB -1.168 30.692 31.823 0.061 0.000 0.651 101 V HN 0.685 nan 8.190 nan 0.000 0.450 102 P HA -0.133 nan 4.420 nan 0.000 0.213 102 P C 2.053 179.397 177.300 0.073 0.000 1.170 102 P CA 1.955 65.094 63.100 0.065 0.000 0.902 102 P CB -0.128 31.606 31.700 0.056 0.000 0.789 103 S N -1.230 114.524 115.700 0.091 0.000 2.368 103 S HA -0.126 4.344 4.470 0.000 0.000 0.225 103 S C 1.918 176.573 174.600 0.091 0.000 1.030 103 S CA 1.852 60.105 58.200 0.087 0.000 0.999 103 S CB -1.380 61.883 63.200 0.104 0.000 0.844 103 S HN 0.283 nan 8.310 nan 0.000 0.459 104 T N 2.484 117.112 114.554 0.123 0.000 2.746 104 T HA 0.025 4.375 4.350 0.000 0.000 0.267 104 T C 1.729 176.480 174.700 0.085 0.000 1.039 104 T CA 1.036 63.210 62.100 0.122 0.000 1.142 104 T CB -0.364 68.610 68.868 0.176 0.000 0.866 104 T HN 0.307 nan 8.240 nan 0.000 0.444 105 I N 1.496 122.110 120.570 0.072 0.000 2.142 105 I HA -0.209 3.962 4.170 0.000 0.000 0.240 105 I C 2.594 178.747 176.117 0.060 0.000 1.078 105 I CA 1.424 62.757 61.300 0.055 0.000 1.343 105 I CB -0.411 37.621 38.000 0.053 0.000 1.046 105 I HN 0.241 nan 8.210 nan 0.000 0.405 106 N N 0.172 118.912 118.700 0.066 0.000 2.166 106 N HA -0.173 4.567 4.740 0.000 0.000 0.186 106 N C 1.682 177.253 175.510 0.102 0.000 1.019 106 N CA 2.025 55.116 53.050 0.069 0.000 0.856 106 N CB 0.010 38.522 38.487 0.041 0.000 0.993 106 N HN 0.195 nan 8.380 nan 0.000 0.426 107 T N -0.424 114.193 114.554 0.105 0.000 2.812 107 T HA 0.021 4.371 4.350 0.000 0.000 0.264 107 T C 1.871 176.647 174.700 0.127 0.000 1.042 107 T CA 1.112 63.310 62.100 0.164 0.000 1.140 107 T CB -0.584 68.367 68.868 0.138 0.000 0.870 107 T HN 0.418 nan 8.240 nan 0.000 0.445 108 A N 2.270 125.118 122.820 0.046 0.000 1.883 108 A HA -0.199 4.121 4.320 0.000 0.000 0.217 108 A C 2.142 179.562 177.584 -0.272 0.000 1.186 108 A CA 1.987 53.968 52.037 -0.094 0.000 0.624 108 A CB -0.967 17.962 19.000 -0.119 0.000 0.822 108 A HN 0.621 nan 8.150 nan 0.000 0.444 109 N N -1.931 116.703 118.700 -0.109 0.000 2.166 109 N HA -0.197 4.543 4.740 0.000 0.000 0.186 109 N C 1.759 177.400 175.510 0.219 0.000 1.019 109 N CA 1.363 54.417 53.050 0.007 0.000 0.856 109 N CB -0.295 38.316 38.487 0.206 0.000 0.993 109 N HN 0.599 nan 8.380 nan 0.000 0.426 110 Y N 1.888 122.231 120.300 0.073 0.000 2.151 110 Y HA -0.172 4.379 4.550 0.000 0.000 0.284 110 Y C 2.093 178.039 175.900 0.076 0.000 1.166 110 Y CA 1.385 59.547 58.100 0.102 0.000 1.163 110 Y CB -0.243 38.226 38.460 0.014 0.000 0.974 110 Y HN 0.041 nan 8.280 nan 0.000 0.511 111 M N -1.283 118.226 119.600 -0.152 0.000 2.319 111 M HA -0.205 4.275 4.480 0.000 0.000 0.265 111 M C 2.092 178.340 176.300 -0.087 0.000 1.068 111 M CA 1.105 56.229 55.300 -0.294 0.000 1.118 111 M CB -1.656 30.743 32.600 -0.336 0.000 1.395 111 M HN 0.421 nan 8.290 nan 0.000 0.435 112 Y N -0.513 119.738 120.300 -0.083 0.000 2.097 112 Y HA -0.277 4.273 4.550 0.000 0.000 0.282 112 Y C 2.240 178.005 175.900 -0.224 0.000 1.152 112 Y CA 0.997 58.992 58.100 -0.175 0.000 1.136 112 Y CB -0.473 37.765 38.460 -0.370 0.000 0.975 112 Y HN 0.052 nan 8.280 nan 0.000 0.498 113 F N -0.494 119.590 119.950 0.222 0.000 2.365 113 F HA -0.153 4.374 4.527 0.000 0.000 0.300 113 F C 2.199 177.988 175.800 -0.017 0.000 1.090 113 F CA 0.667 58.732 58.000 0.108 0.000 1.408 113 F CB -0.211 38.849 39.000 0.099 0.000 1.060 113 F HN -0.068 nan 8.300 nan 0.000 0.534 114 R N 0.400 120.895 120.500 -0.007 0.000 2.073 114 R HA -0.001 4.339 4.340 0.000 0.000 0.229 114 R C 2.448 178.709 176.300 -0.065 0.000 1.120 114 R CA 1.139 57.163 56.100 -0.127 0.000 0.967 114 R CB -1.253 28.849 30.300 -0.329 0.000 0.862 114 R HN 0.302 nan 8.270 nan 0.000 0.436 115 A N 1.617 124.431 122.820 -0.009 0.000 1.908 115 A HA -0.186 4.135 4.320 0.000 0.000 0.218 115 A C 2.258 179.812 177.584 -0.050 0.000 1.181 115 A CA 1.671 53.744 52.037 0.061 0.000 0.627 115 A CB -0.529 18.607 19.000 0.226 0.000 0.818 115 A HN 0.292 nan 8.150 nan 0.000 0.445 116 M N -0.936 118.566 119.600 -0.164 0.000 2.108 116 M HA -0.259 4.221 4.480 0.000 0.000 0.261 116 M C 2.407 178.515 176.300 -0.320 0.000 1.066 116 M CA 2.356 57.259 55.300 -0.662 0.000 1.107 116 M CB -0.287 32.055 32.600 -0.430 0.000 1.356 116 M HN 0.642 nan 8.290 nan 0.000 0.406 117 Q N 0.453 120.183 119.800 -0.118 0.000 2.077 117 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 117 Q C 1.960 177.931 176.000 -0.048 0.000 0.989 117 Q CA 2.122 57.894 55.803 -0.052 0.000 0.853 117 Q CB -0.324 28.400 28.738 -0.023 0.000 0.907 117 Q HN 0.634 nan 8.270 nan 0.000 0.418 118 L N -0.130 121.059 121.223 -0.057 0.000 2.189 118 L HA -0.217 4.123 4.340 0.000 0.000 0.214 118 L C 2.360 179.221 176.870 -0.016 0.000 1.097 118 L CA 0.650 55.471 54.840 -0.030 0.000 0.764 118 L CB -0.538 41.508 42.059 -0.022 0.000 0.900 118 L HN 0.184 nan 8.230 nan 0.000 0.436 119 V N 0.178 120.055 119.914 -0.063 0.000 2.324 119 V HA -0.334 3.787 4.120 0.000 0.000 0.250 119 V C 2.579 178.764 176.094 0.152 0.000 1.060 119 V CA 2.247 64.527 62.300 -0.033 0.000 1.042 119 V CB -0.685 31.001 31.823 -0.228 0.000 0.650 119 V HN 0.698 nan 8.190 nan 0.000 0.450 120 S N -1.042 114.808 115.700 0.252 0.000 2.555 120 S HA -0.148 4.322 4.470 0.000 0.000 0.230 120 S C 1.616 176.239 174.600 0.039 0.000 0.978 120 S CA 0.885 59.199 58.200 0.191 0.000 0.934 120 S CB -0.321 62.843 63.200 -0.059 0.000 0.766 120 S HN 0.720 nan 8.310 nan 0.000 0.533 121 Q N -0.003 119.820 119.800 0.039 0.000 2.403 121 Q HA 0.320 4.661 4.340 0.000 0.000 0.203 121 Q C 1.421 177.437 176.000 0.027 0.000 0.932 121 Q CA 0.107 55.919 55.803 0.014 0.000 0.945 121 Q CB -0.070 28.672 28.738 0.006 0.000 1.045 121 Q HN 0.602 nan 8.270 nan 0.000 0.511 122 L N -0.634 120.622 121.223 0.055 0.000 2.270 122 L HA 0.067 4.408 4.340 0.000 0.000 0.210 122 L C 0.305 177.208 176.870 0.055 0.000 1.104 122 L CA 0.738 55.610 54.840 0.053 0.000 0.804 122 L CB 0.475 42.569 42.059 0.058 0.000 0.937 122 L HN 0.002 nan 8.230 nan 0.000 0.450 123 T N -3.020 111.575 114.554 0.069 0.000 2.893 123 T HA 0.128 4.478 4.350 0.000 0.000 0.337 123 T C 0.543 175.261 174.700 0.030 0.000 1.587 123 T CA -0.086 62.047 62.100 0.055 0.000 1.066 123 T CB 1.790 70.706 68.868 0.080 0.000 1.414 123 T HN 0.034 nan 8.240 nan 0.000 0.488 124 T N -1.213 113.345 114.554 0.006 0.000 3.031 124 T HA 0.168 4.518 4.350 0.000 0.000 0.254 124 T C 0.668 175.365 174.700 -0.005 0.000 1.060 124 T CA 0.078 62.161 62.100 -0.028 0.000 1.135 124 T CB -0.381 68.471 68.868 -0.026 0.000 0.896 124 T HN 0.460 nan 8.240 nan 0.000 0.472 125 K N 2.676 123.092 120.400 0.027 0.000 2.321 125 K HA -0.038 4.282 4.320 0.000 0.000 0.266 125 K C 1.102 177.750 176.600 0.080 0.000 1.215 125 K CA -0.107 56.207 56.287 0.045 0.000 1.225 125 K CB 0.325 32.855 32.500 0.050 0.000 0.827 125 K HN 0.255 nan 8.250 nan 0.000 0.478 126 E N 2.796 123.033 120.200 0.062 0.000 2.097 126 E HA -0.181 4.169 4.350 0.000 0.000 0.196 126 E C -0.852 175.843 176.600 0.158 0.000 1.000 126 E CA 1.565 58.026 56.400 0.102 0.000 0.804 126 E CB -0.888 28.846 29.700 0.057 0.000 0.740 126 E HN 0.546 nan 8.360 nan 0.000 0.454 127 P HA -0.107 nan 4.420 nan 0.000 0.216 127 P C 1.727 179.103 177.300 0.128 0.000 1.153 127 P CA 0.643 63.796 63.100 0.089 0.000 0.844 127 P CB -0.035 31.691 31.700 0.044 0.000 0.787 128 L N -1.522 119.770 121.223 0.116 0.000 2.056 128 L HA -0.148 4.193 4.340 0.000 0.000 0.207 128 L C 2.374 179.321 176.870 0.127 0.000 1.078 128 L CA 1.727 56.629 54.840 0.104 0.000 0.749 128 L CB -1.549 40.561 42.059 0.084 0.000 0.901 128 L HN -0.091 nan 8.230 nan 0.000 0.433 129 Y N -0.668 119.659 120.300 0.045 0.000 2.165 129 Y HA -0.315 4.235 4.550 0.000 0.000 0.286 129 Y C 2.853 178.769 175.900 0.027 0.000 1.155 129 Y CA 2.263 60.377 58.100 0.022 0.000 1.164 129 Y CB -0.607 37.861 38.460 0.013 0.000 0.978 129 Y HN 0.430 nan 8.280 nan 0.000 0.513 130 H N 0.296 119.388 119.070 0.037 0.000 2.422 130 H HA -0.151 4.406 4.556 0.000 0.000 0.298 130 H C 1.328 176.594 175.328 -0.102 0.000 1.098 130 H CA 1.846 57.865 56.048 -0.049 0.000 1.315 130 H CB -0.012 29.773 29.762 0.038 0.000 1.382 130 H HN 0.446 nan 8.280 nan 0.000 0.523 131 N N 0.418 119.150 118.700 0.053 0.000 2.333 131 N HA -0.055 4.686 4.740 0.000 0.000 0.178 131 N C 2.370 177.837 175.510 -0.072 0.000 1.018 131 N CA 0.357 53.422 53.050 0.025 0.000 0.882 131 N CB -0.066 38.457 38.487 0.061 0.000 0.984 131 N HN 0.364 nan 8.380 nan 0.000 0.434 132 L N 0.831 121.978 121.223 -0.127 0.000 2.005 132 L HA -0.065 4.275 4.340 0.000 0.000 0.207 132 L C 2.096 178.847 176.870 -0.197 0.000 1.072 132 L CA 0.830 55.588 54.840 -0.137 0.000 0.744 132 L CB -0.402 41.571 42.059 -0.143 0.000 0.895 132 L HN 0.066 nan 8.230 nan 0.000 0.433 133 I N -0.048 120.271 120.570 -0.419 0.000 2.335 133 I HA -0.242 3.928 4.170 0.000 0.000 0.251 133 I C 2.511 178.519 176.117 -0.182 0.000 1.129 133 I CA 1.612 62.675 61.300 -0.395 0.000 1.402 133 I CB -1.250 36.376 38.000 -0.623 0.000 1.069 133 I HN 0.313 nan 8.210 nan 0.000 0.424 134 T N 1.321 115.752 114.554 -0.205 0.000 2.737 134 T HA -0.062 4.289 4.350 0.000 0.000 0.265 134 T C 2.075 176.753 174.700 -0.035 0.000 1.038 134 T CA 1.089 63.121 62.100 -0.114 0.000 1.144 134 T CB -0.142 68.675 68.868 -0.085 0.000 0.866 134 T HN 0.206 nan 8.240 nan 0.000 0.434 135 I N 0.384 120.940 120.570 -0.023 0.000 2.163 135 I HA -0.157 4.013 4.170 0.000 0.000 0.243 135 I C 2.111 178.236 176.117 0.012 0.000 1.085 135 I CA 1.462 62.759 61.300 -0.004 0.000 1.347 135 I CB -0.407 37.594 38.000 0.002 0.000 1.044 135 I HN 0.171 nan 8.210 nan 0.000 0.408 136 F N 1.984 121.860 119.950 -0.123 0.000 2.069 136 F HA -0.324 4.203 4.527 0.000 0.000 0.298 136 F C 2.459 178.180 175.800 -0.132 0.000 1.113 136 F CA 2.041 59.964 58.000 -0.129 0.000 1.214 136 F CB -0.398 38.513 39.000 -0.147 0.000 0.978 136 F HN 0.061 nan 8.300 nan 0.000 0.474 137 N N 0.715 119.508 118.700 0.156 0.000 2.104 137 N HA -0.207 4.533 4.740 0.000 0.000 0.190 137 N C 1.749 177.212 175.510 -0.078 0.000 1.024 137 N CA 1.952 55.021 53.050 0.031 0.000 0.853 137 N CB -0.304 38.202 38.487 0.030 0.000 1.008 137 N HN 0.536 nan 8.380 nan 0.000 0.424 138 E N -0.093 120.069 120.200 -0.063 0.000 2.047 138 E HA -0.114 4.236 4.350 0.000 0.000 0.191 138 E C 1.521 178.064 176.600 -0.095 0.000 0.987 138 E CA 0.792 57.154 56.400 -0.065 0.000 0.799 138 E CB 0.029 29.705 29.700 -0.040 0.000 0.752 138 E HN 0.340 nan 8.360 nan 0.000 0.449 139 E N 0.446 120.568 120.200 -0.130 0.000 2.274 139 E HA -0.081 4.270 4.350 0.000 0.000 0.194 139 E C 2.099 178.582 176.600 -0.196 0.000 0.996 139 E CA 0.461 56.773 56.400 -0.146 0.000 0.840 139 E CB 0.049 29.664 29.700 -0.142 0.000 0.772 139 E HN 0.302 nan 8.360 nan 0.000 0.491 140 L N 0.035 121.090 121.223 -0.281 0.000 2.179 140 L HA -0.021 4.319 4.340 0.000 0.000 0.208 140 L C 2.339 179.177 176.870 -0.054 0.000 1.096 140 L CA 0.372 55.049 54.840 -0.271 0.000 0.779 140 L CB -0.125 41.614 42.059 -0.533 0.000 0.922 140 L HN 0.058 nan 8.230 nan 0.000 0.443 141 I N 0.054 120.567 120.570 -0.096 0.000 2.226 141 I HA -0.304 3.867 4.170 0.000 0.000 0.245 141 I C 2.147 178.255 176.117 -0.015 0.000 1.100 141 I CA 1.081 62.354 61.300 -0.045 0.000 1.374 141 I CB -0.238 37.728 38.000 -0.057 0.000 1.057 141 I HN 0.334 nan 8.210 nan 0.000 0.413 142 N N 0.504 119.173 118.700 -0.051 0.000 2.120 142 N HA -0.191 4.549 4.740 0.000 0.000 0.188 142 N C 1.801 177.267 175.510 -0.073 0.000 1.024 142 N CA 1.197 54.215 53.050 -0.054 0.000 0.852 142 N CB -0.602 37.850 38.487 -0.058 0.000 1.003 142 N HN 0.230 nan 8.380 nan 0.000 0.424 143 L N 1.309 122.468 121.223 -0.107 0.000 2.042 143 L HA -0.159 4.181 4.340 0.000 0.000 0.210 143 L C 2.035 178.758 176.870 -0.245 0.000 1.076 143 L CA 1.858 56.589 54.840 -0.183 0.000 0.749 143 L CB -0.827 41.078 42.059 -0.258 0.000 0.893 143 L HN 0.287 nan 8.230 nan 0.000 0.432 144 H N -0.354 118.642 119.070 -0.122 0.000 2.423 144 H HA -0.053 4.503 4.556 0.000 0.000 0.297 144 H C 2.372 177.649 175.328 -0.086 0.000 1.075 144 H CA 1.515 57.507 56.048 -0.093 0.000 1.342 144 H CB 0.096 29.801 29.762 -0.095 0.000 1.395 144 H HN 0.424 nan 8.280 nan 0.000 0.530 145 R N 0.001 120.497 120.500 -0.008 0.000 2.073 145 R HA -0.087 4.253 4.340 0.000 0.000 0.234 145 R C 2.695 178.928 176.300 -0.112 0.000 1.134 145 R CA 1.035 57.105 56.100 -0.050 0.000 0.952 145 R CB -0.416 29.855 30.300 -0.048 0.000 0.850 145 R HN 0.267 nan 8.270 nan 0.000 0.433 146 G N 0.430 109.155 108.800 -0.125 0.000 2.421 146 G HA2 -0.333 3.627 3.960 0.000 0.000 0.216 146 G HA3 -0.333 3.627 3.960 0.000 0.000 0.216 146 G C 1.358 176.140 174.900 -0.197 0.000 1.171 146 G CA 0.644 45.644 45.100 -0.167 0.000 0.775 146 G HN 0.237 nan 8.290 nan 0.000 0.543 147 Q N 0.532 120.234 119.800 -0.164 0.000 2.061 147 Q HA 0.017 4.358 4.340 0.000 0.000 0.204 147 Q C 2.628 178.551 176.000 -0.128 0.000 0.984 147 Q CA 2.120 57.838 55.803 -0.142 0.000 0.846 147 Q CB -1.031 27.611 28.738 -0.160 0.000 0.902 147 Q HN 0.330 nan 8.270 nan 0.000 0.421 148 G N 0.416 109.154 108.800 -0.103 0.000 2.513 148 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 148 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 148 G C 1.370 176.179 174.900 -0.151 0.000 1.160 148 G CA 1.130 46.188 45.100 -0.070 0.000 0.767 148 G HN 0.387 nan 8.290 nan 0.000 0.571 149 L N -0.096 120.929 121.223 -0.329 0.000 2.056 149 L HA -0.040 4.300 4.340 0.000 0.000 0.207 149 L C 2.620 178.942 176.870 -0.913 0.000 1.078 149 L CA 1.286 55.699 54.840 -0.713 0.000 0.749 149 L CB -0.342 41.174 42.059 -0.905 0.000 0.901 149 L HN 0.170 nan 8.230 nan 0.000 0.433 150 D N 0.477 120.540 120.400 -0.561 0.000 2.092 150 D HA -0.207 4.433 4.640 0.000 0.000 0.193 150 D C 2.146 178.405 176.300 -0.070 0.000 0.994 150 D CA 1.495 55.332 54.000 -0.271 0.000 0.828 150 D CB -0.031 40.699 40.800 -0.117 0.000 0.963 150 D HN 0.244 nan 8.370 nan 0.000 0.450 151 I N -0.571 119.965 120.570 -0.057 0.000 2.286 151 I HA -0.256 3.915 4.170 0.000 0.000 0.248 151 I C 2.091 178.260 176.117 0.088 0.000 1.115 151 I CA 0.798 62.109 61.300 0.018 0.000 1.392 151 I CB -0.294 37.717 38.000 0.018 0.000 1.065 151 I HN 0.104 nan 8.210 nan 0.000 0.418 152 Y N 0.766 121.073 120.300 0.013 0.000 2.163 152 Y HA -0.254 4.297 4.550 0.001 0.000 0.288 152 Y C 2.255 178.370 175.900 0.359 0.000 1.136 152 Y CA 1.551 59.780 58.100 0.216 0.000 1.147 152 Y CB -0.142 38.377 38.460 0.098 0.000 0.987 152 Y HN 0.090 nan 8.280 nan 0.000 0.509 153 W N 0.806 122.302 121.300 0.328 0.000 2.338 153 W HA -0.179 4.481 4.660 0.000 0.000 0.304 153 W C 2.678 179.251 176.519 0.090 0.000 1.212 153 W CA 1.613 59.090 57.345 0.221 0.000 1.264 153 W CB -1.193 28.373 29.460 0.175 0.000 1.142 153 W HN 0.152 nan 8.180 nan 0.000 0.512 154 R N 0.600 121.271 120.500 0.285 0.000 2.062 154 R HA -0.125 4.215 4.340 0.000 0.000 0.229 154 R C 1.403 177.682 176.300 -0.034 0.000 1.128 154 R CA 1.944 58.112 56.100 0.114 0.000 0.960 154 R CB -0.493 29.856 30.300 0.081 0.000 0.855 154 R HN -0.091 nan 8.270 nan 0.000 0.432 155 D N -0.599 119.709 120.400 -0.153 0.000 2.347 155 D HA -0.067 4.573 4.640 0.000 0.000 0.215 155 D C 0.377 176.217 176.300 -0.767 0.000 0.976 155 D CA 0.868 54.599 54.000 -0.448 0.000 0.884 155 D CB 0.168 40.627 40.800 -0.569 0.000 0.915 155 D HN 0.247 nan 8.370 nan 0.000 0.526 156 F N -0.083 119.742 119.950 -0.208 0.000 2.735 156 F HA 0.227 4.754 4.527 0.000 0.000 0.308 156 F C 0.400 176.163 175.800 -0.061 0.000 1.112 156 F CA -0.855 57.020 58.000 -0.208 0.000 1.235 156 F CB 0.177 38.887 39.000 -0.482 0.000 1.027 156 F HN -0.195 nan 8.300 nan 0.000 0.528 157 L N 4.515 125.771 121.223 0.056 0.000 2.514 157 L HA 0.137 4.477 4.340 0.000 0.000 0.280 157 L C -1.568 175.328 176.870 0.043 0.000 1.223 157 L CA -0.732 54.147 54.840 0.065 0.000 0.864 157 L CB 0.264 42.338 42.059 0.026 0.000 1.118 157 L HN -0.092 nan 8.230 nan 0.000 0.494 158 P HA 0.059 nan 4.420 nan 0.000 0.248 158 P C 0.449 177.801 177.300 0.087 0.000 1.708 158 P CA -0.163 62.969 63.100 0.055 0.000 1.062 158 P CB 0.283 32.005 31.700 0.036 0.000 1.562 159 E N 0.911 121.192 120.200 0.135 0.000 2.147 159 E HA -0.133 4.218 4.350 0.000 0.000 0.199 159 E C -0.001 176.682 176.600 0.138 0.000 1.005 159 E CA 0.990 57.483 56.400 0.154 0.000 0.810 159 E CB -0.002 29.834 29.700 0.226 0.000 0.736 159 E HN 0.343 nan 8.360 nan 0.000 0.460 160 I N 1.625 122.281 120.570 0.143 0.000 2.512 160 I HA 0.204 4.374 4.170 0.000 0.000 0.287 160 I C -0.928 175.135 176.117 -0.089 0.000 1.069 160 I CA -0.799 60.531 61.300 0.050 0.000 1.056 160 I CB 2.066 40.146 38.000 0.134 0.000 1.229 160 I HN -0.027 nan 8.210 nan 0.000 0.429 161 I N 8.337 128.834 120.570 -0.122 0.000 2.307 161 I HA 0.293 4.463 4.170 0.000 0.000 0.287 161 I C -1.943 173.999 176.117 -0.292 0.000 1.054 161 I CA -2.387 58.813 61.300 -0.166 0.000 1.218 161 I CB 0.332 38.300 38.000 -0.054 0.000 1.398 161 I HN 0.250 nan 8.210 nan 0.000 0.475 162 P HA 0.153 nan 4.420 nan 0.000 0.271 162 P C 0.106 177.213 177.300 -0.321 0.000 1.218 162 P CA -0.010 62.716 63.100 -0.624 0.000 0.780 162 P CB 0.754 31.663 31.700 -1.318 0.000 0.901 163 T N -1.695 112.734 114.554 -0.208 0.000 2.824 163 T HA 0.104 4.454 4.350 0.000 0.000 0.277 163 T C 1.314 175.972 174.700 -0.070 0.000 0.975 163 T CA -0.398 61.627 62.100 -0.125 0.000 0.966 163 T CB 0.757 69.585 68.868 -0.066 0.000 1.054 163 T HN 0.487 nan 8.240 nan 0.000 0.533 164 Q N -0.227 119.536 119.800 -0.061 0.000 2.124 164 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 164 Q C 2.162 178.266 176.000 0.174 0.000 0.977 164 Q CA 1.817 57.614 55.803 -0.010 0.000 0.850 164 Q CB -0.136 28.576 28.738 -0.044 0.000 0.901 164 Q HN 0.909 nan 8.270 nan 0.000 0.429 165 E N 0.008 120.289 120.200 0.136 0.000 2.031 165 E HA -0.224 4.126 4.350 0.000 0.000 0.193 165 E C 2.025 178.734 176.600 0.183 0.000 0.994 165 E CA 1.451 57.949 56.400 0.163 0.000 0.800 165 E CB -0.114 29.653 29.700 0.112 0.000 0.752 165 E HN 0.423 nan 8.360 nan 0.000 0.447 166 M N -0.245 119.441 119.600 0.144 0.000 2.149 166 M HA -0.182 4.299 4.480 0.000 0.000 0.261 166 M C 2.266 178.785 176.300 0.364 0.000 1.064 166 M CA 1.599 57.022 55.300 0.206 0.000 1.102 166 M CB -0.480 32.174 32.600 0.089 0.000 1.369 166 M HN 0.266 nan 8.290 nan 0.000 0.408 167 Y N 1.375 121.799 120.300 0.207 0.000 2.128 167 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 167 Y C 1.907 177.986 175.900 0.299 0.000 1.154 167 Y CA 1.756 60.050 58.100 0.323 0.000 1.149 167 Y CB -0.286 38.291 38.460 0.196 0.000 0.976 167 Y HN 0.069 nan 8.280 nan 0.000 0.505 168 L N 0.274 121.710 121.223 0.356 0.000 2.046 168 L HA -0.268 4.073 4.340 0.000 0.000 0.208 168 L C 2.147 179.080 176.870 0.105 0.000 1.077 168 L CA 1.459 56.448 54.840 0.248 0.000 0.747 168 L CB -0.677 41.580 42.059 0.331 0.000 0.896 168 L HN 0.302 nan 8.230 nan 0.000 0.432 169 N N -0.370 118.407 118.700 0.129 0.000 2.188 169 N HA -0.184 4.556 4.740 0.000 0.000 0.184 169 N C 1.828 177.357 175.510 0.031 0.000 1.018 169 N CA 1.106 54.205 53.050 0.082 0.000 0.858 169 N CB -0.291 38.257 38.487 0.103 0.000 0.989 169 N HN 0.269 nan 8.380 nan 0.000 0.426 170 M N 0.936 120.561 119.600 0.042 0.000 2.108 170 M HA -0.092 4.388 4.480 0.000 0.000 0.261 170 M C 1.478 177.695 176.300 -0.140 0.000 1.066 170 M CA 1.266 56.517 55.300 -0.082 0.000 1.107 170 M CB -0.274 32.249 32.600 -0.128 0.000 1.356 170 M HN -0.114 nan 8.290 nan 0.000 0.406 171 V N 0.582 120.385 119.914 -0.185 0.000 2.427 171 V HA -0.275 3.845 4.120 0.000 0.000 0.248 171 V C 2.683 178.741 176.094 -0.060 0.000 1.051 171 V CA 1.206 63.414 62.300 -0.153 0.000 1.048 171 V CB -0.675 31.038 31.823 -0.183 0.000 0.666 171 V HN 0.455 nan 8.190 nan 0.000 0.456 172 M N -0.032 119.547 119.600 -0.035 0.000 2.108 172 M HA -0.163 4.317 4.480 0.000 0.000 0.261 172 M C 2.080 178.364 176.300 -0.027 0.000 1.066 172 M CA 1.706 56.994 55.300 -0.020 0.000 1.107 172 M CB -1.315 31.284 32.600 -0.001 0.000 1.356 172 M HN 0.462 nan 8.290 nan 0.000 0.406 173 N N -0.182 118.493 118.700 -0.041 0.000 2.083 173 N HA -0.141 4.599 4.740 0.000 0.000 0.190 173 N C 1.756 177.228 175.510 -0.065 0.000 1.047 173 N CA 1.072 54.091 53.050 -0.053 0.000 0.845 173 N CB -0.280 38.168 38.487 -0.066 0.000 1.025 173 N HN 0.359 nan 8.380 nan 0.000 0.428 174 K N 0.560 120.911 120.400 -0.081 0.000 1.991 174 K HA -0.105 4.215 4.320 0.000 0.000 0.212 174 K C 1.726 178.303 176.600 -0.037 0.000 1.049 174 K CA 1.910 58.148 56.287 -0.082 0.000 0.932 174 K CB -0.033 32.411 32.500 -0.092 0.000 0.717 174 K HN 0.162 nan 8.250 nan 0.000 0.441 175 T N -0.936 113.626 114.554 0.012 0.000 2.976 175 T HA 0.037 4.387 4.350 0.000 0.000 0.257 175 T C 1.836 176.645 174.700 0.181 0.000 1.051 175 T CA 0.737 62.899 62.100 0.103 0.000 1.141 175 T CB -0.160 68.806 68.868 0.163 0.000 0.881 175 T HN 0.438 nan 8.240 nan 0.000 0.461 176 G N 1.337 110.191 108.800 0.091 0.000 2.448 176 G HA2 0.003 3.963 3.960 0.000 0.000 0.219 176 G HA3 0.003 3.963 3.960 0.000 0.000 0.219 176 G C 1.621 176.562 174.900 0.068 0.000 1.127 176 G CA 0.841 45.995 45.100 0.090 0.000 0.766 176 G HN 0.548 nan 8.290 nan 0.000 0.552 177 G N 1.341 110.141 108.800 -0.001 0.000 2.672 177 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 177 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 177 G C 1.735 176.580 174.900 -0.092 0.000 1.238 177 G CA 0.988 46.050 45.100 -0.062 0.000 0.791 177 G HN 0.408 nan 8.290 nan 0.000 0.606 178 L N -0.891 120.245 121.223 -0.144 0.000 2.093 178 L HA 0.008 4.348 4.340 0.000 0.000 0.208 178 L C 2.837 179.553 176.870 -0.257 0.000 1.085 178 L CA 0.711 55.408 54.840 -0.238 0.000 0.755 178 L CB -0.466 41.391 42.059 -0.336 0.000 0.904 178 L HN 0.136 nan 8.230 nan 0.000 0.435 179 F N 0.315 120.168 119.950 -0.162 0.000 2.069 179 F HA -0.223 4.304 4.527 0.000 0.000 0.298 179 F C 2.831 178.569 175.800 -0.104 0.000 1.113 179 F CA 1.515 59.423 58.000 -0.153 0.000 1.214 179 F CB -0.464 38.433 39.000 -0.172 0.000 0.978 179 F HN -0.090 nan 8.300 nan 0.000 0.474 180 R N -0.026 120.535 120.500 0.102 0.000 2.096 180 R HA -0.152 4.188 4.340 0.000 0.000 0.235 180 R C 2.319 178.618 176.300 -0.002 0.000 1.127 180 R CA 1.231 57.354 56.100 0.039 0.000 0.968 180 R CB -0.804 29.506 30.300 0.016 0.000 0.861 180 R HN 0.350 nan 8.270 nan 0.000 0.440 181 L N 0.540 121.737 121.223 -0.044 0.000 2.012 181 L HA -0.211 4.129 4.340 0.000 0.000 0.210 181 L C 1.968 178.816 176.870 -0.037 0.000 1.073 181 L CA 1.683 56.486 54.840 -0.063 0.000 0.748 181 L CB -0.414 41.569 42.059 -0.126 0.000 0.891 181 L HN 0.202 nan 8.230 nan 0.000 0.431 182 T N 0.201 114.724 114.554 -0.052 0.000 2.684 182 T HA -0.253 4.098 4.350 0.000 0.000 0.267 182 T C 1.686 176.386 174.700 -0.001 0.000 1.036 182 T CA 1.874 63.953 62.100 -0.036 0.000 1.148 182 T CB -0.357 68.469 68.868 -0.070 0.000 0.863 182 T HN 0.293 nan 8.240 nan 0.000 0.436 183 L N 0.854 122.088 121.223 0.018 0.000 2.109 183 L HA 0.082 4.422 4.340 0.000 0.000 0.207 183 L C 2.425 179.309 176.870 0.022 0.000 1.086 183 L CA 1.555 56.415 54.840 0.034 0.000 0.760 183 L CB -0.309 41.788 42.059 0.063 0.000 0.910 183 L HN 0.036 nan 8.230 nan 0.000 0.437 184 R N -0.759 119.751 120.500 0.015 0.000 2.115 184 R HA -0.046 4.294 4.340 0.000 0.000 0.230 184 R C 2.212 178.519 176.300 0.011 0.000 1.111 184 R CA 1.398 57.505 56.100 0.012 0.000 0.976 184 R CB -0.423 29.881 30.300 0.006 0.000 0.870 184 R HN 0.384 nan 8.270 nan 0.000 0.445 185 L N 0.064 121.294 121.223 0.012 0.000 2.056 185 L HA -0.134 4.206 4.340 0.000 0.000 0.207 185 L C 2.469 179.348 176.870 0.015 0.000 1.078 185 L CA 1.299 56.148 54.840 0.015 0.000 0.749 185 L CB -0.270 41.802 42.059 0.022 0.000 0.901 185 L HN 0.213 nan 8.230 nan 0.000 0.433 186 M N -0.781 118.827 119.600 0.014 0.000 2.099 186 M HA -0.192 4.288 4.480 0.000 0.000 0.262 186 M C 2.151 178.458 176.300 0.011 0.000 1.067 186 M CA 1.668 56.976 55.300 0.014 0.000 1.124 186 M CB -0.377 32.232 32.600 0.015 0.000 1.353 186 M HN 0.170 nan 8.290 nan 0.000 0.410 187 E N 0.461 120.667 120.200 0.010 0.000 2.085 187 E HA -0.193 4.157 4.350 0.000 0.000 0.194 187 E C 2.049 178.655 176.600 0.010 0.000 0.994 187 E CA 1.366 57.769 56.400 0.006 0.000 0.801 187 E CB -0.154 29.548 29.700 0.004 0.000 0.743 187 E HN 0.512 nan 8.360 nan 0.000 0.453 188 A N 0.726 123.554 122.820 0.013 0.000 1.969 188 A HA -0.098 4.222 4.320 0.000 0.000 0.218 188 A C 2.049 179.644 177.584 0.019 0.000 1.169 188 A CA 0.884 52.931 52.037 0.016 0.000 0.635 188 A CB -0.296 18.713 19.000 0.016 0.000 0.810 188 A HN 0.137 nan 8.150 nan 0.000 0.445 189 L N -0.557 120.677 121.223 0.018 0.000 2.509 189 L HA 0.075 4.416 4.340 0.000 0.000 0.222 189 L C 1.289 178.169 176.870 0.016 0.000 1.123 189 L CA -0.053 54.799 54.840 0.020 0.000 0.856 189 L CB -0.170 41.901 42.059 0.021 0.000 0.985 189 L HN 0.296 nan 8.230 nan 0.000 0.456 190 S N 1.172 116.879 115.700 0.013 0.000 2.563 190 S HA 0.032 4.502 4.470 0.000 0.000 0.294 190 S C -0.849 173.757 174.600 0.010 0.000 1.279 190 S CA -1.054 57.152 58.200 0.009 0.000 1.069 190 S CB 0.676 63.879 63.200 0.005 0.000 0.828 190 S HN 0.112 nan 8.310 nan 0.000 0.497 191 P HA 0.060 nan 4.420 nan 0.000 0.220 191 P C 0.490 177.794 177.300 0.007 0.000 1.154 191 P CA 0.174 63.279 63.100 0.009 0.000 0.830 191 P CB -0.083 31.622 31.700 0.008 0.000 0.803 197 H N 0.160 119.227 119.070 -0.006 0.000 2.745 197 H HA 0.578 5.134 4.556 0.000 0.000 0.373 197 H C 0.571 175.909 175.328 0.017 0.000 1.226 197 H CA 0.497 56.548 56.048 0.005 0.000 1.435 197 H CB 0.498 30.262 29.762 0.003 0.000 1.461 197 H HN 0.458 nan 8.280 nan 0.000 0.616 198 S N 0.117 115.781 115.700 -0.060 0.000 2.563 198 S HA 0.034 4.504 4.470 0.000 0.000 0.284 198 S C 1.336 175.815 174.600 -0.200 0.000 1.331 198 S CA -0.658 57.485 58.200 -0.096 0.000 1.047 198 S CB -0.160 63.044 63.200 0.007 0.000 0.859 198 S HN 0.579 nan 8.310 nan 0.000 0.514 199 L N 5.172 126.316 121.223 -0.131 0.000 2.653 199 L HA 0.115 4.456 4.340 0.000 0.000 0.231 199 L C 1.717 178.651 176.870 0.107 0.000 1.153 199 L CA -0.078 54.736 54.840 -0.043 0.000 0.933 199 L CB -0.098 41.946 42.059 -0.025 0.000 1.175 199 L HN 0.558 nan 8.230 nan 0.000 0.473 200 V N 1.290 121.244 119.914 0.067 0.000 2.287 200 V HA -0.181 3.939 4.120 0.000 0.000 0.248 200 V C -0.184 175.956 176.094 0.077 0.000 1.053 200 V CA 2.108 64.449 62.300 0.069 0.000 1.027 200 V CB -1.020 30.832 31.823 0.048 0.000 0.646 200 V HN 0.370 nan 8.190 nan 0.000 0.447 201 P HA -0.173 nan 4.420 nan 0.000 0.217 201 P C 1.691 179.031 177.300 0.068 0.000 1.150 201 P CA 1.344 64.507 63.100 0.104 0.000 0.832 201 P CB -0.124 31.698 31.700 0.203 0.000 0.787 202 F N -0.107 119.848 119.950 0.009 0.000 2.171 202 F HA -0.151 4.376 4.527 0.001 0.000 0.300 202 F C 1.890 177.633 175.800 -0.095 0.000 1.090 202 F CA 1.225 59.205 58.000 -0.034 0.000 1.293 202 F CB -0.779 38.238 39.000 0.028 0.000 1.013 202 F HN -0.236 nan 8.300 nan 0.000 0.486 203 I N 0.817 121.308 120.570 -0.131 0.000 2.439 203 I HA -0.227 3.943 4.170 0.000 0.000 0.251 203 I C 1.932 177.847 176.117 -0.337 0.000 1.139 203 I CA 1.378 62.525 61.300 -0.255 0.000 1.438 203 I CB -0.847 37.159 38.000 0.010 0.000 1.085 203 I HN 0.190 nan 8.210 nan 0.000 0.427 204 N N -0.282 118.290 118.700 -0.214 0.000 2.106 204 N HA -0.197 4.543 4.740 0.000 0.000 0.188 204 N C 1.794 177.129 175.510 -0.292 0.000 1.029 204 N CA 1.123 54.055 53.050 -0.197 0.000 0.848 204 N CB -0.212 38.216 38.487 -0.100 0.000 1.007 204 N HN 0.196 nan 8.380 nan 0.000 0.423 205 L N 1.033 122.057 121.223 -0.331 0.000 2.079 205 L HA -0.091 4.249 4.340 0.000 0.000 0.210 205 L C 1.927 178.530 176.870 -0.444 0.000 1.081 205 L CA 1.281 55.904 54.840 -0.362 0.000 0.752 205 L CB -0.517 41.294 42.059 -0.413 0.000 0.896 205 L HN 0.185 nan 8.230 nan 0.000 0.433 206 L N -0.392 120.445 121.223 -0.643 0.000 2.046 206 L HA -0.029 4.312 4.340 0.000 0.000 0.208 206 L C 2.380 178.810 176.870 -0.733 0.000 1.077 206 L CA 2.007 56.429 54.840 -0.697 0.000 0.747 206 L CB -1.279 40.246 42.059 -0.891 0.000 0.896 206 L HN 0.327 nan 8.230 nan 0.000 0.432 207 G N -0.513 107.738 108.800 -0.914 0.000 2.422 207 G HA2 -0.250 3.711 3.960 0.000 0.000 0.218 207 G HA3 -0.250 3.711 3.960 0.000 0.000 0.218 207 G C 1.625 176.376 174.900 -0.248 0.000 1.146 207 G CA 1.161 45.776 45.100 -0.809 0.000 0.769 207 G HN 0.457 nan 8.290 nan 0.000 0.547 208 I N 0.309 120.756 120.570 -0.205 0.000 2.252 208 I HA -0.105 4.065 4.170 0.000 0.000 0.245 208 I C 2.644 178.725 176.117 -0.060 0.000 1.102 208 I CA 0.770 62.027 61.300 -0.073 0.000 1.385 208 I CB -0.171 37.791 38.000 -0.064 0.000 1.064 208 I HN 0.146 nan 8.210 nan 0.000 0.414 209 I N -0.296 120.195 120.570 -0.131 0.000 2.252 209 I HA -0.340 3.830 4.170 0.000 0.000 0.245 209 I C 2.617 178.704 176.117 -0.051 0.000 1.102 209 I CA 1.583 62.812 61.300 -0.119 0.000 1.385 209 I CB -0.425 37.480 38.000 -0.158 0.000 1.064 209 I HN 0.201 nan 8.210 nan 0.000 0.414 210 Y N 1.479 121.681 120.300 -0.162 0.000 2.128 210 Y HA -0.381 4.169 4.550 0.000 0.000 0.284 210 Y C 2.745 178.653 175.900 0.014 0.000 1.154 210 Y CA 2.127 60.192 58.100 -0.059 0.000 1.149 210 Y CB -0.131 38.307 38.460 -0.035 0.000 0.976 210 Y HN 0.119 nan 8.280 nan 0.000 0.505 211 Q N 0.620 120.572 119.800 0.254 0.000 2.016 211 Q HA -0.139 4.202 4.340 0.000 0.000 0.200 211 Q C 2.097 178.171 176.000 0.124 0.000 0.978 211 Q CA 2.336 58.266 55.803 0.213 0.000 0.833 211 Q CB -0.517 28.355 28.738 0.224 0.000 0.895 211 Q HN 0.676 nan 8.270 nan 0.000 0.427 212 I N -0.068 120.541 120.570 0.064 0.000 2.286 212 I HA -0.285 3.886 4.170 0.000 0.000 0.248 212 I C 2.557 178.648 176.117 -0.043 0.000 1.115 212 I CA 1.275 62.546 61.300 -0.049 0.000 1.392 212 I CB -0.341 37.428 38.000 -0.386 0.000 1.065 212 I HN 0.220 nan 8.210 nan 0.000 0.418 213 R N 1.091 121.545 120.500 -0.077 0.000 2.083 213 R HA -0.262 4.079 4.340 0.000 0.000 0.237 213 R C 2.115 178.406 176.300 -0.016 0.000 1.137 213 R CA 2.386 58.451 56.100 -0.057 0.000 0.951 213 R CB -0.334 29.894 30.300 -0.120 0.000 0.851 213 R HN 0.320 nan 8.270 nan 0.000 0.434 214 D N 0.392 120.727 120.400 -0.109 0.000 2.106 214 D HA -0.206 4.434 4.640 0.000 0.000 0.191 214 D C 1.264 177.573 176.300 0.015 0.000 0.997 214 D CA 2.058 55.998 54.000 -0.099 0.000 0.834 214 D CB -0.391 40.343 40.800 -0.111 0.000 0.956 214 D HN 0.220 nan 8.370 nan 0.000 0.448 215 D N -1.225 119.226 120.400 0.085 0.000 2.123 215 D HA -0.192 4.448 4.640 0.000 0.000 0.196 215 D C 1.834 178.208 176.300 0.123 0.000 0.992 215 D CA 0.980 55.054 54.000 0.124 0.000 0.833 215 D CB -0.646 40.273 40.800 0.199 0.000 0.954 215 D HN 0.408 nan 8.370 nan 0.000 0.455 216 Y N 1.067 121.359 120.300 -0.012 0.000 2.184 216 Y HA -0.056 4.495 4.550 0.001 0.000 0.290 216 Y C 2.135 178.012 175.900 -0.037 0.000 1.129 216 Y CA 1.193 59.280 58.100 -0.022 0.000 1.144 216 Y CB -0.367 38.069 38.460 -0.040 0.000 0.995 216 Y HN -0.097 nan 8.280 nan 0.000 0.513 217 L N 0.651 121.882 121.223 0.014 0.000 2.191 217 L HA -0.248 4.092 4.340 0.000 0.000 0.212 217 L C 2.400 179.181 176.870 -0.150 0.000 1.103 217 L CA 1.395 56.163 54.840 -0.120 0.000 0.769 217 L CB -0.720 41.315 42.059 -0.039 0.000 0.908 217 L HN 0.402 nan 8.230 nan 0.000 0.438 218 N N 0.655 119.291 118.700 -0.106 0.000 2.272 218 N HA -0.168 4.572 4.740 0.000 0.000 0.185 218 N C 1.704 177.138 175.510 -0.127 0.000 1.014 218 N CA 1.276 54.257 53.050 -0.115 0.000 0.870 218 N CB 0.213 38.659 38.487 -0.068 0.000 0.975 218 N HN 0.384 nan 8.380 nan 0.000 0.433 219 L N -0.275 120.857 121.223 -0.152 0.000 2.286 219 L HA 0.077 4.417 4.340 0.000 0.000 0.203 219 L C 2.279 179.065 176.870 -0.140 0.000 1.068 219 L CA 0.303 55.060 54.840 -0.139 0.000 0.811 219 L CB -0.285 41.692 42.059 -0.137 0.000 0.989 219 L HN -0.060 nan 8.230 nan 0.000 0.467 220 K N 0.704 120.913 120.400 -0.318 0.000 2.211 220 K HA -0.141 4.180 4.320 0.000 0.000 0.203 220 K C 1.342 177.841 176.600 -0.167 0.000 1.050 220 K CA 1.212 57.299 56.287 -0.334 0.000 0.945 220 K CB -0.034 32.054 32.500 -0.686 0.000 0.732 220 K HN 0.150 nan 8.250 nan 0.000 0.451 221 D N -1.048 119.277 120.400 -0.125 0.000 2.317 221 D HA -0.064 4.576 4.640 0.000 0.000 0.211 221 D C 1.192 177.487 176.300 -0.009 0.000 0.966 221 D CA 0.516 54.473 54.000 -0.072 0.000 0.876 221 D CB 0.017 40.765 40.800 -0.085 0.000 0.927 221 D HN 0.197 nan 8.370 nan 0.000 0.519 222 F N 0.993 120.867 119.950 -0.127 0.000 2.274 222 F HA 0.025 4.552 4.527 0.000 0.000 0.288 222 F C 2.356 178.118 175.800 -0.065 0.000 1.069 222 F CA 0.661 58.611 58.000 -0.083 0.000 1.343 222 F CB 0.108 39.066 39.000 -0.071 0.000 1.089 222 F HN -0.217 nan 8.300 nan 0.000 0.517 223 Q N 0.659 120.546 119.800 0.145 0.000 2.045 223 Q HA -0.186 4.155 4.340 0.000 0.000 0.206 223 Q C 1.014 176.994 176.000 -0.033 0.000 0.991 223 Q CA 1.388 57.223 55.803 0.054 0.000 0.851 223 Q CB -0.143 28.595 28.738 0.000 0.000 0.911 223 Q HN 0.353 nan 8.270 nan 0.000 0.418 231 A N 0.831 123.514 122.820 -0.228 0.000 2.704 231 A HA -0.326 3.994 4.320 0.000 0.000 0.299 231 A C 1.411 178.904 177.584 -0.152 0.000 1.507 231 A CA 1.437 53.250 52.037 -0.374 0.000 0.776 231 A CB -2.077 16.398 19.000 -0.876 0.000 1.027 231 A HN 0.637 nan 8.150 nan 0.000 0.475 232 E N 0.383 120.643 120.200 0.099 0.000 2.209 232 E HA -0.157 4.194 4.350 0.000 0.000 0.196 232 E C 1.219 177.862 176.600 0.072 0.000 0.993 232 E CA 1.769 58.298 56.400 0.215 0.000 0.819 232 E CB -0.105 29.895 29.700 0.500 0.000 0.745 232 E HN 0.700 nan 8.360 nan 0.000 0.477 233 D N -0.450 119.964 120.400 0.024 0.000 2.218 233 D HA -0.110 4.530 4.640 0.000 0.000 0.204 233 D C 1.786 178.081 176.300 -0.007 0.000 0.976 233 D CA 0.725 54.738 54.000 0.021 0.000 0.853 233 D CB -0.068 40.744 40.800 0.020 0.000 0.939 233 D HN 0.347 nan 8.370 nan 0.000 0.481 234 I N 0.454 120.992 120.570 -0.053 0.000 2.233 234 I HA -0.213 3.957 4.170 0.000 0.000 0.243 234 I C 2.212 178.302 176.117 -0.044 0.000 1.093 234 I CA 0.970 62.231 61.300 -0.066 0.000 1.380 234 I CB -0.335 37.591 38.000 -0.123 0.000 1.067 234 I HN -0.059 nan 8.210 nan 0.000 0.413 235 T N 0.050 114.581 114.554 -0.040 0.000 2.737 235 T HA -0.269 4.081 4.350 0.000 0.000 0.269 235 T C 1.788 176.480 174.700 -0.014 0.000 1.040 235 T CA 1.789 63.874 62.100 -0.025 0.000 1.142 235 T CB -0.265 68.595 68.868 -0.012 0.000 0.861 235 T HN 0.468 nan 8.240 nan 0.000 0.456 236 E N 0.289 120.490 120.200 0.001 0.000 2.158 236 E HA 0.023 4.374 4.350 0.000 0.000 0.191 236 E C 1.573 178.173 176.600 0.000 0.000 0.982 236 E CA 0.819 57.223 56.400 0.007 0.000 0.823 236 E CB -0.127 29.590 29.700 0.029 0.000 0.766 236 E HN 0.522 nan 8.360 nan 0.000 0.468 237 G N 1.926 110.727 108.800 0.002 0.000 2.144 237 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 237 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 237 G C 0.109 175.029 174.900 0.034 0.000 0.988 237 G CA 0.281 45.383 45.100 0.003 0.000 0.659 237 G HN 0.356 nan 8.290 nan 0.000 0.522 238 K N 0.724 121.157 120.400 0.054 0.000 2.448 238 K HA 0.270 4.590 4.320 0.000 0.000 0.278 238 K C 0.574 177.249 176.600 0.124 0.000 1.009 238 K CA -0.575 55.774 56.287 0.103 0.000 0.995 238 K CB 0.067 32.631 32.500 0.108 0.000 0.917 238 K HN 0.009 nan 8.250 nan 0.000 0.481 239 L N 5.398 126.741 121.223 0.200 0.000 2.391 239 L HA 0.040 4.380 4.340 0.000 0.000 0.249 239 L C 0.480 177.511 176.870 0.268 0.000 1.308 239 L CA 0.483 55.444 54.840 0.202 0.000 1.209 239 L CB -1.121 41.115 42.059 0.294 0.000 1.401 239 L HN 0.716 nan 8.230 nan 0.000 0.416 240 S N -0.161 115.644 115.700 0.174 0.000 2.600 240 S HA 0.117 4.587 4.470 0.000 0.000 0.265 240 S C 1.269 175.865 174.600 -0.007 0.000 1.325 240 S CA -0.426 57.892 58.200 0.196 0.000 1.002 240 S CB 0.806 64.085 63.200 0.131 0.000 0.921 240 S HN 0.367 nan 8.310 nan 0.000 0.554 241 F N 2.707 122.467 119.950 -0.317 0.000 2.065 241 F HA 0.042 4.570 4.527 0.000 0.000 0.298 241 F C -1.049 174.581 175.800 -0.283 0.000 1.112 241 F CA 1.637 59.236 58.000 -0.669 0.000 1.212 241 F CB -1.530 37.130 39.000 -0.567 0.000 0.975 241 F HN 0.481 nan 8.300 nan 0.000 0.476 242 P HA -0.199 nan 4.420 nan 0.000 0.215 242 P C 2.112 179.360 177.300 -0.087 0.000 1.153 242 P CA 1.565 64.655 63.100 -0.017 0.000 0.853 242 P CB -0.105 31.637 31.700 0.069 0.000 0.788 243 I N -1.066 119.457 120.570 -0.078 0.000 2.286 243 I HA -0.153 4.017 4.170 0.000 0.000 0.248 243 I C 2.215 178.248 176.117 -0.141 0.000 1.115 243 I CA 1.488 62.737 61.300 -0.085 0.000 1.392 243 I CB -1.222 36.752 38.000 -0.043 0.000 1.065 243 I HN -0.132 nan 8.210 nan 0.000 0.418 244 V N 0.632 120.420 119.914 -0.210 0.000 2.343 244 V HA -0.293 3.827 4.120 0.000 0.000 0.247 244 V C 2.618 178.527 176.094 -0.309 0.000 1.051 244 V CA 1.960 64.104 62.300 -0.261 0.000 1.036 244 V CB -0.993 30.629 31.823 -0.334 0.000 0.654 244 V HN 0.494 nan 8.190 nan 0.000 0.451 245 H N 0.806 119.586 119.070 -0.482 0.000 2.321 245 H HA -0.157 4.399 4.556 0.000 0.000 0.300 245 H C 2.245 177.410 175.328 -0.270 0.000 1.087 245 H CA 2.126 57.880 56.048 -0.491 0.000 1.319 245 H CB -0.014 29.350 29.762 -0.664 0.000 1.379 245 H HN 0.376 nan 8.280 nan 0.000 0.501 246 A N 1.355 124.077 122.820 -0.163 0.000 1.902 246 A HA -0.090 4.231 4.320 0.000 0.000 0.217 246 A C 2.940 180.488 177.584 -0.060 0.000 1.181 246 A CA 1.291 53.269 52.037 -0.098 0.000 0.623 246 A CB -0.879 18.088 19.000 -0.054 0.000 0.818 246 A HN 0.432 nan 8.150 nan 0.000 0.443 247 L N -0.239 120.924 121.223 -0.100 0.000 2.046 247 L HA -0.199 4.141 4.340 0.000 0.000 0.208 247 L C 2.371 179.273 176.870 0.053 0.000 1.077 247 L CA 1.343 56.153 54.840 -0.051 0.000 0.747 247 L CB -0.569 41.407 42.059 -0.140 0.000 0.896 247 L HN 0.454 nan 8.230 nan 0.000 0.432 248 N N -0.403 118.243 118.700 -0.091 0.000 2.250 248 N HA -0.168 4.572 4.740 0.000 0.000 0.181 248 N C 1.861 177.290 175.510 -0.135 0.000 1.017 248 N CA 1.164 54.142 53.050 -0.121 0.000 0.866 248 N CB -0.170 38.200 38.487 -0.195 0.000 0.985 248 N HN 0.218 nan 8.380 nan 0.000 0.429 249 F N 2.702 122.420 119.950 -0.387 0.000 2.102 249 F HA -0.230 4.298 4.527 0.000 0.000 0.298 249 F C 2.684 178.378 175.800 -0.176 0.000 1.105 249 F CA 1.949 59.730 58.000 -0.364 0.000 1.239 249 F CB -0.584 38.100 39.000 -0.528 0.000 0.991 249 F HN 0.033 nan 8.300 nan 0.000 0.474 250 T N -1.400 113.259 114.554 0.175 0.000 2.746 250 T HA -0.260 4.090 4.350 0.000 0.000 0.267 250 T C 2.101 176.765 174.700 -0.061 0.000 1.039 250 T CA 1.592 63.764 62.100 0.120 0.000 1.142 250 T CB -0.677 68.326 68.868 0.225 0.000 0.866 250 T HN 0.398 nan 8.240 nan 0.000 0.444 251 K N 0.942 121.283 120.400 -0.099 0.000 2.026 251 K HA -0.140 4.181 4.320 0.000 0.000 0.208 251 K C 2.420 178.888 176.600 -0.220 0.000 1.048 251 K CA 1.809 57.939 56.287 -0.260 0.000 0.929 251 K CB -0.713 31.619 32.500 -0.279 0.000 0.713 251 K HN 0.357 nan 8.250 nan 0.000 0.439 252 T N 1.584 115.999 114.554 -0.230 0.000 2.720 252 T HA -0.072 4.278 4.350 0.000 0.000 0.268 252 T C 1.465 175.991 174.700 -0.289 0.000 1.037 252 T CA 1.278 63.226 62.100 -0.253 0.000 1.144 252 T CB 0.011 68.707 68.868 -0.287 0.000 0.864 252 T HN 0.192 nan 8.240 nan 0.000 0.444 253 K N 0.442 120.608 120.400 -0.390 0.000 2.444 253 K HA 0.245 4.565 4.320 0.000 0.000 0.193 253 K C 1.421 177.902 176.600 -0.199 0.000 1.024 253 K CA 0.394 56.471 56.287 -0.351 0.000 1.077 253 K CB -0.032 32.149 32.500 -0.532 0.000 0.833 253 K HN 0.467 nan 8.250 nan 0.000 0.517 254 G N 2.213 110.910 108.800 -0.172 0.000 2.198 254 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 254 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 254 G C -0.121 174.734 174.900 -0.076 0.000 1.025 254 G CA 0.029 45.057 45.100 -0.119 0.000 0.769 254 G HN 0.438 nan 8.290 nan 0.000 0.507 255 Q N 0.444 120.212 119.800 -0.054 0.000 3.026 255 Q HA 0.278 4.618 4.340 0.000 0.000 0.258 255 Q C 1.770 177.785 176.000 0.025 0.000 1.388 255 Q CA 0.304 56.113 55.803 0.010 0.000 1.000 255 Q CB 0.043 28.822 28.738 0.069 0.000 1.634 255 Q HN 0.452 nan 8.270 nan 0.000 0.571 256 T N 0.581 115.132 114.554 -0.005 0.000 2.635 256 T HA -0.253 4.097 4.350 0.000 0.000 0.267 256 T C 1.603 176.336 174.700 0.055 0.000 1.040 256 T CA 1.769 63.871 62.100 0.004 0.000 1.156 256 T CB 0.058 68.917 68.868 -0.015 0.000 0.863 256 T HN 0.498 nan 8.240 nan 0.000 0.430 257 E N 0.975 121.201 120.200 0.043 0.000 2.051 257 E HA -0.166 4.184 4.350 0.000 0.000 0.192 257 E C 2.329 178.966 176.600 0.062 0.000 0.991 257 E CA 1.373 57.801 56.400 0.046 0.000 0.799 257 E CB -0.212 29.507 29.700 0.032 0.000 0.748 257 E HN 0.469 nan 8.360 nan 0.000 0.449 258 Q N -1.124 118.719 119.800 0.072 0.000 2.084 258 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 258 Q C 2.050 178.102 176.000 0.087 0.000 0.978 258 Q CA 1.861 57.709 55.803 0.075 0.000 0.844 258 Q CB -0.430 28.362 28.738 0.091 0.000 0.898 258 Q HN 0.519 nan 8.270 nan 0.000 0.426 259 H N 0.302 119.377 119.070 0.009 0.000 2.352 259 H HA -0.064 4.492 4.556 0.000 0.000 0.299 259 H C 1.303 176.626 175.328 -0.008 0.000 1.097 259 H CA 2.033 58.078 56.048 -0.005 0.000 1.311 259 H CB 0.008 29.759 29.762 -0.018 0.000 1.377 259 H HN 0.328 nan 8.280 nan 0.000 0.504 260 N N -0.804 117.972 118.700 0.127 0.000 2.331 260 N HA -0.121 4.620 4.740 0.000 0.000 0.180 260 N C 1.659 177.167 175.510 -0.003 0.000 1.019 260 N CA 0.726 53.807 53.050 0.052 0.000 0.881 260 N CB 0.097 38.629 38.487 0.074 0.000 0.972 260 N HN 0.390 nan 8.380 nan 0.000 0.435 261 E N 1.611 121.814 120.200 0.006 0.000 2.107 261 E HA -0.029 4.321 4.350 0.000 0.000 0.191 261 E C 1.715 178.298 176.600 -0.029 0.000 0.982 261 E CA 0.777 57.175 56.400 -0.004 0.000 0.809 261 E CB -0.102 29.605 29.700 0.012 0.000 0.756 261 E HN 0.277 nan 8.360 nan 0.000 0.459 262 I N 0.361 120.901 120.570 -0.050 0.000 2.127 262 I HA -0.324 3.847 4.170 0.000 0.000 0.241 262 I C 2.312 178.372 176.117 -0.095 0.000 1.075 262 I CA 1.205 62.459 61.300 -0.077 0.000 1.334 262 I CB -0.335 37.597 38.000 -0.113 0.000 1.040 262 I HN 0.180 nan 8.210 nan 0.000 0.405 263 L N 0.006 121.148 121.223 -0.135 0.000 2.012 263 L HA -0.248 4.092 4.340 0.000 0.000 0.210 263 L C 2.791 179.624 176.870 -0.061 0.000 1.073 263 L CA 1.429 56.202 54.840 -0.113 0.000 0.748 263 L CB -0.688 41.295 42.059 -0.126 0.000 0.891 263 L HN 0.241 nan 8.230 nan 0.000 0.431 264 R N 0.738 121.212 120.500 -0.044 0.000 2.083 264 R HA -0.184 4.156 4.340 0.000 0.000 0.237 264 R C 2.339 178.622 176.300 -0.028 0.000 1.137 264 R CA 1.691 57.775 56.100 -0.027 0.000 0.951 264 R CB -0.287 30.004 30.300 -0.014 0.000 0.851 264 R HN 0.290 nan 8.270 nan 0.000 0.434 265 I N 0.963 121.515 120.570 -0.030 0.000 2.163 265 I HA -0.335 3.835 4.170 0.000 0.000 0.243 265 I C 2.319 178.415 176.117 -0.034 0.000 1.085 265 I CA 1.247 62.529 61.300 -0.029 0.000 1.347 265 I CB -0.282 37.702 38.000 -0.027 0.000 1.044 265 I HN 0.253 nan 8.210 nan 0.000 0.408 266 L N 0.178 121.377 121.223 -0.041 0.000 2.013 266 L HA -0.259 4.081 4.340 0.000 0.000 0.212 266 L C 2.468 179.316 176.870 -0.036 0.000 1.073 266 L CA 1.546 56.363 54.840 -0.038 0.000 0.753 266 L CB -0.584 41.450 42.059 -0.041 0.000 0.890 266 L HN 0.280 nan 8.230 nan 0.000 0.432 267 L N -0.603 120.598 121.223 -0.038 0.000 2.456 267 L HA -0.179 4.161 4.340 0.000 0.000 0.224 267 L C 2.316 179.165 176.870 -0.035 0.000 1.148 267 L CA 0.500 55.317 54.840 -0.038 0.000 0.825 267 L CB -0.268 41.770 42.059 -0.035 0.000 0.937 267 L HN 0.303 nan 8.230 nan 0.000 0.450 268 L N -0.752 120.453 121.223 -0.030 0.000 2.217 268 L HA -0.058 4.282 4.340 0.000 0.000 0.211 268 L C 0.698 177.551 176.870 -0.028 0.000 1.107 268 L CA 0.077 54.901 54.840 -0.026 0.000 0.783 268 L CB -0.150 41.897 42.059 -0.021 0.000 0.919 268 L HN 0.257 nan 8.230 nan 0.000 0.442 269 R N 0.613 121.094 120.500 -0.031 0.000 3.264 269 R HA -0.149 4.191 4.340 0.000 0.000 0.251 269 R C 0.146 176.431 176.300 -0.026 0.000 0.971 269 R CA 0.693 56.775 56.100 -0.030 0.000 0.658 269 R CB -2.914 27.367 30.300 -0.033 0.000 1.095 269 R HN 0.233 nan 8.270 nan 0.000 0.443 270 T N -1.291 113.247 114.554 -0.026 0.000 2.907 270 T HA 0.428 4.778 4.350 0.000 0.000 0.284 270 T C 0.886 175.572 174.700 -0.023 0.000 1.004 270 T CA -0.136 61.951 62.100 -0.022 0.000 1.063 270 T CB 1.009 69.867 68.868 -0.018 0.000 0.992 270 T HN 0.252 nan 8.240 nan 0.000 0.483 271 S N 2.690 118.382 115.700 -0.013 0.000 2.593 271 S HA 0.164 4.635 4.470 0.000 0.000 0.236 271 S C 0.068 174.680 174.600 0.021 0.000 0.991 271 S CA -0.516 57.680 58.200 -0.006 0.000 0.963 271 S CB 0.060 63.251 63.200 -0.015 0.000 0.865 271 S HN 0.796 nan 8.310 nan 0.000 0.488 272 D N 2.692 123.104 120.400 0.020 0.000 2.325 272 D HA 0.066 4.707 4.640 0.000 0.000 0.251 272 D C 1.088 177.432 176.300 0.074 0.000 1.196 272 D CA -0.065 53.960 54.000 0.042 0.000 0.866 272 D CB 1.007 41.824 40.800 0.028 0.000 1.101 272 D HN 0.294 nan 8.370 nan 0.000 0.476 273 K N 3.238 123.720 120.400 0.137 0.000 2.147 273 K HA -0.150 4.170 4.320 0.000 0.000 0.205 273 K C 0.880 177.616 176.600 0.226 0.000 1.049 273 K CA 1.099 57.547 56.287 0.269 0.000 0.936 273 K CB 0.210 32.899 32.500 0.316 0.000 0.722 273 K HN 0.305 nan 8.250 nan 0.000 0.446 274 D N 1.064 121.542 120.400 0.130 0.000 2.149 274 D HA -0.042 4.598 4.640 0.000 0.000 0.201 274 D C 2.079 178.428 176.300 0.082 0.000 0.972 274 D CA 1.092 55.153 54.000 0.101 0.000 0.835 274 D CB 0.020 40.859 40.800 0.064 0.000 0.966 274 D HN 0.290 nan 8.370 nan 0.000 0.476 275 I N 1.322 121.927 120.570 0.058 0.000 2.252 275 I HA -0.224 3.946 4.170 0.000 0.000 0.245 275 I C 2.378 178.508 176.117 0.021 0.000 1.102 275 I CA 1.025 62.344 61.300 0.032 0.000 1.385 275 I CB -0.078 37.931 38.000 0.015 0.000 1.064 275 I HN -0.113 nan 8.210 nan 0.000 0.414 276 K N 0.283 120.686 120.400 0.006 0.000 2.057 276 K HA -0.194 4.126 4.320 0.000 0.000 0.207 276 K C 2.061 178.663 176.600 0.003 0.000 1.049 276 K CA 1.149 57.393 56.287 -0.072 0.000 0.931 276 K CB -0.287 32.058 32.500 -0.258 0.000 0.714 276 K HN 0.125 nan 8.250 nan 0.000 0.440 277 L N 2.159 123.467 121.223 0.142 0.000 2.131 277 L HA -0.153 4.187 4.340 0.000 0.000 0.210 277 L C 2.249 179.185 176.870 0.110 0.000 1.092 277 L CA 1.707 56.662 54.840 0.191 0.000 0.759 277 L CB -0.472 41.723 42.059 0.225 0.000 0.903 277 L HN 0.071 nan 8.230 nan 0.000 0.435 278 K N -1.024 119.423 120.400 0.078 0.000 2.026 278 K HA -0.221 4.100 4.320 0.000 0.000 0.208 278 K C 2.124 178.755 176.600 0.052 0.000 1.048 278 K CA 1.679 58.004 56.287 0.064 0.000 0.929 278 K CB -0.311 32.216 32.500 0.045 0.000 0.713 278 K HN 0.244 nan 8.250 nan 0.000 0.439 279 L N 1.800 123.038 121.223 0.024 0.000 1.989 279 L HA -0.146 4.195 4.340 0.000 0.000 0.211 279 L C 2.049 178.921 176.870 0.004 0.000 1.071 279 L CA 1.606 56.447 54.840 0.003 0.000 0.749 279 L CB -0.468 41.576 42.059 -0.026 0.000 0.890 279 L HN 0.282 nan 8.230 nan 0.000 0.431 280 I N -0.721 119.853 120.570 0.006 0.000 2.163 280 I HA -0.328 3.842 4.170 0.000 0.000 0.243 280 I C 2.414 178.537 176.117 0.010 0.000 1.085 280 I CA 1.099 62.399 61.300 -0.000 0.000 1.347 280 I CB -0.385 37.633 38.000 0.031 0.000 1.044 280 I HN 0.377 nan 8.210 nan 0.000 0.408 281 Q N 0.175 120.020 119.800 0.075 0.000 2.224 281 Q HA -0.082 4.258 4.340 0.000 0.000 0.203 281 Q C 2.250 178.348 176.000 0.164 0.000 0.970 281 Q CA 1.377 57.275 55.803 0.158 0.000 0.865 281 Q CB -0.252 28.655 28.738 0.281 0.000 0.922 281 Q HN 0.590 nan 8.270 nan 0.000 0.445 282 I N 0.247 120.873 120.570 0.095 0.000 2.202 282 I HA -0.255 3.915 4.170 0.000 0.000 0.242 282 I C 2.003 178.129 176.117 0.015 0.000 1.091 282 I CA 0.915 62.260 61.300 0.075 0.000 1.368 282 I CB -0.216 37.809 38.000 0.043 0.000 1.058 282 I HN 0.143 nan 8.210 nan 0.000 0.410 283 L N 0.145 121.353 121.223 -0.026 0.000 2.275 283 L HA -0.165 4.175 4.340 0.000 0.000 0.215 283 L C 2.434 179.227 176.870 -0.128 0.000 1.119 283 L CA 0.848 55.645 54.840 -0.071 0.000 0.790 283 L CB -0.586 41.437 42.059 -0.059 0.000 0.919 283 L HN 0.273 nan 8.230 nan 0.000 0.443 284 E N 0.879 120.972 120.200 -0.180 0.000 2.033 284 E HA -0.140 4.211 4.350 0.000 0.000 0.189 284 E C 1.815 178.110 176.600 -0.508 0.000 0.979 284 E CA 1.749 57.900 56.400 -0.415 0.000 0.802 284 E CB -0.121 29.197 29.700 -0.637 0.000 0.763 284 E HN 0.407 nan 8.360 nan 0.000 0.449 285 F N -0.837 119.103 119.950 -0.017 0.000 2.622 285 F HA 0.251 4.778 4.527 0.000 0.000 0.288 285 F C 1.825 177.616 175.800 -0.014 0.000 1.120 285 F CA 0.512 58.506 58.000 -0.010 0.000 1.423 285 F CB 0.228 39.230 39.000 0.003 0.000 1.127 285 F HN 0.066 nan 8.300 nan 0.000 0.588 286 D N -0.426 120.058 120.400 0.140 0.000 2.277 286 D HA -0.075 4.565 4.640 0.000 0.000 0.209 286 D C 1.871 178.166 176.300 -0.009 0.000 0.970 286 D CA 1.574 55.631 54.000 0.095 0.000 0.874 286 D CB 0.235 41.096 40.800 0.102 0.000 0.982 286 D HN 0.180 nan 8.370 nan 0.000 0.504 287 T N -3.757 110.691 114.554 -0.177 0.000 3.004 287 T HA 0.162 4.513 4.350 0.000 0.000 0.266 287 T C 0.327 174.671 174.700 -0.595 0.000 0.986 287 T CA 0.034 61.765 62.100 -0.614 0.000 0.902 287 T CB -0.535 68.070 68.868 -0.438 0.000 1.118 287 T HN 0.179 nan 8.240 nan 0.000 0.522 288 N N 1.324 119.853 118.700 -0.286 0.000 2.721 288 N HA -0.189 4.552 4.740 0.000 0.000 0.249 288 N C 0.783 176.160 175.510 -0.223 0.000 1.072 288 N CA 0.559 53.486 53.050 -0.206 0.000 0.710 288 N CB -1.540 36.861 38.487 -0.143 0.000 0.993 288 N HN 0.316 nan 8.380 nan 0.000 0.547 289 S N -0.298 115.273 115.700 -0.214 0.000 2.428 289 S HA 0.061 4.531 4.470 0.000 0.000 0.230 289 S C 1.770 176.314 174.600 -0.092 0.000 1.014 289 S CA 0.508 58.567 58.200 -0.234 0.000 0.957 289 S CB 0.151 63.327 63.200 -0.040 0.000 0.784 289 S HN 0.344 nan 8.310 nan 0.000 0.499 290 L N 0.929 122.130 121.223 -0.037 0.000 2.056 290 L HA -0.056 4.285 4.340 0.000 0.000 0.207 290 L C 2.781 179.720 176.870 0.115 0.000 1.078 290 L CA 1.223 56.122 54.840 0.099 0.000 0.749 290 L CB -0.689 41.386 42.059 0.028 0.000 0.901 290 L HN 0.311 nan 8.230 nan 0.000 0.433 291 A N -0.701 122.124 122.820 0.008 0.000 1.898 291 A HA -0.263 4.058 4.320 0.000 0.000 0.216 291 A C 2.199 179.767 177.584 -0.027 0.000 1.181 291 A CA 1.225 53.257 52.037 -0.008 0.000 0.620 291 A CB -0.843 18.143 19.000 -0.022 0.000 0.819 291 A HN 0.455 nan 8.150 nan 0.000 0.442 292 Y N 1.347 121.536 120.300 -0.184 0.000 2.128 292 Y HA -0.236 4.314 4.550 0.001 0.000 0.284 292 Y C 2.639 178.494 175.900 -0.075 0.000 1.154 292 Y CA 2.520 60.497 58.100 -0.205 0.000 1.149 292 Y CB -0.571 37.521 38.460 -0.613 0.000 0.976 292 Y HN 0.316 nan 8.280 nan 0.000 0.505 293 T N 0.767 115.333 114.554 0.021 0.000 2.674 293 T HA -0.219 4.131 4.350 0.000 0.000 0.265 293 T C 1.891 176.409 174.700 -0.304 0.000 1.039 293 T CA 1.710 63.814 62.100 0.006 0.000 1.150 293 T CB -0.343 68.615 68.868 0.150 0.000 0.864 293 T HN 0.283 nan 8.240 nan 0.000 0.427 294 K N 1.252 121.389 120.400 -0.438 0.000 2.074 294 K HA -0.199 4.121 4.320 0.000 0.000 0.209 294 K C 2.317 178.731 176.600 -0.310 0.000 1.048 294 K CA 1.499 57.447 56.287 -0.565 0.000 0.926 294 K CB -0.282 32.024 32.500 -0.323 0.000 0.713 294 K HN 0.287 nan 8.250 nan 0.000 0.444 295 N N -0.060 118.509 118.700 -0.218 0.000 2.244 295 N HA -0.168 4.572 4.740 0.000 0.000 0.183 295 N C 1.833 177.233 175.510 -0.183 0.000 1.016 295 N CA 0.845 53.788 53.050 -0.177 0.000 0.866 295 N CB -0.109 38.288 38.487 -0.150 0.000 0.980 295 N HN 0.194 nan 8.380 nan 0.000 0.430 296 F N 1.503 121.213 119.950 -0.400 0.000 2.206 296 F HA 0.069 4.597 4.527 0.001 0.000 0.298 296 F C 2.215 177.813 175.800 -0.336 0.000 1.090 296 F CA 0.766 58.538 58.000 -0.380 0.000 1.323 296 F CB -0.067 38.687 39.000 -0.411 0.000 1.028 296 F HN -0.039 nan 8.300 nan 0.000 0.492 297 I N 0.297 120.772 120.570 -0.159 0.000 2.142 297 I HA -0.362 3.808 4.170 0.000 0.000 0.240 297 I C 2.011 178.004 176.117 -0.207 0.000 1.078 297 I CA 1.920 63.091 61.300 -0.215 0.000 1.343 297 I CB -0.751 37.075 38.000 -0.289 0.000 1.046 297 I HN 0.184 nan 8.210 nan 0.000 0.405 298 N N 0.226 118.809 118.700 -0.195 0.000 2.061 298 N HA -0.265 4.476 4.740 0.000 0.000 0.193 298 N C 1.876 177.290 175.510 -0.160 0.000 1.030 298 N CA 1.269 54.227 53.050 -0.154 0.000 0.856 298 N CB -0.135 38.274 38.487 -0.131 0.000 1.023 298 N HN 0.406 nan 8.380 nan 0.000 0.424 299 Q N 0.666 120.343 119.800 -0.204 0.000 2.077 299 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 299 Q C 2.222 178.081 176.000 -0.236 0.000 0.989 299 Q CA 1.210 56.877 55.803 -0.226 0.000 0.853 299 Q CB -0.172 28.373 28.738 -0.321 0.000 0.907 299 Q HN 0.436 nan 8.270 nan 0.000 0.418 300 L N -0.363 120.684 121.223 -0.294 0.000 2.017 300 L HA -0.187 4.153 4.340 0.000 0.000 0.208 300 L C 2.383 179.147 176.870 -0.177 0.000 1.073 300 L CA 0.785 55.468 54.840 -0.263 0.000 0.745 300 L CB -0.526 41.369 42.059 -0.273 0.000 0.894 300 L HN 0.107 nan 8.230 nan 0.000 0.432 301 V N 0.195 120.021 119.914 -0.147 0.000 2.407 301 V HA -0.269 3.851 4.120 0.000 0.000 0.248 301 V C 2.256 178.315 176.094 -0.058 0.000 1.055 301 V CA 1.675 63.919 62.300 -0.093 0.000 1.049 301 V CB -0.645 31.127 31.823 -0.084 0.000 0.662 301 V HN 0.482 nan 8.190 nan 0.000 0.455 302 N N -0.200 118.456 118.700 -0.074 0.000 2.166 302 N HA -0.123 4.617 4.740 0.000 0.000 0.186 302 N C 1.783 177.287 175.510 -0.009 0.000 1.019 302 N CA 1.453 54.477 53.050 -0.043 0.000 0.856 302 N CB -0.316 38.135 38.487 -0.060 0.000 0.993 302 N HN 0.436 nan 8.380 nan 0.000 0.426 303 M N -0.060 119.524 119.600 -0.026 0.000 2.202 303 M HA -0.137 4.344 4.480 0.000 0.000 0.262 303 M C 1.758 178.152 176.300 0.157 0.000 1.063 303 M CA 1.303 56.633 55.300 0.049 0.000 1.097 303 M CB -0.191 32.379 32.600 -0.050 0.000 1.382 303 M HN 0.111 nan 8.290 nan 0.000 0.413 304 I N -0.530 120.101 120.570 0.101 0.000 2.385 304 I HA -0.195 3.975 4.170 0.000 0.000 0.244 304 I C 2.152 178.344 176.117 0.125 0.000 1.089 304 I CA 0.945 62.355 61.300 0.182 0.000 1.410 304 I CB -0.334 37.775 38.000 0.181 0.000 1.117 304 I HN 0.140 nan 8.210 nan 0.000 0.429 305 K N 0.861 121.303 120.400 0.070 0.000 2.360 305 K HA -0.121 4.199 4.320 0.000 0.000 0.201 305 K C 0.721 177.342 176.600 0.034 0.000 1.046 305 K CA 0.917 57.230 56.287 0.043 0.000 0.940 305 K CB -0.094 32.417 32.500 0.019 0.000 0.748 305 K HN 0.309 nan 8.250 nan 0.000 0.465 306 N N 1.003 119.729 118.700 0.043 0.000 2.235 306 N HA -0.041 4.700 4.740 0.000 0.000 0.231 306 N C -0.766 174.762 175.510 0.031 0.000 1.177 306 N CA 0.118 53.184 53.050 0.028 0.000 0.874 306 N CB 0.641 39.139 38.487 0.017 0.000 1.097 306 N HN 0.122 nan 8.380 nan 0.000 0.518 307 D N 0.333 120.766 120.400 0.056 0.000 2.508 307 D HA 0.111 4.751 4.640 0.000 0.000 0.224 307 D C 0.702 176.991 176.300 -0.018 0.000 1.171 307 D CA 0.012 54.028 54.000 0.027 0.000 1.006 307 D CB -0.124 40.743 40.800 0.111 0.000 1.073 307 D HN -0.096 nan 8.370 nan 0.000 0.513 308 N N 1.650 120.329 118.700 -0.034 0.000 2.446 308 N HA -0.006 4.735 4.740 0.000 0.000 0.179 308 N C 0.203 175.679 175.510 -0.058 0.000 1.054 308 N CA 0.525 53.552 53.050 -0.038 0.000 0.905 308 N CB 0.361 38.830 38.487 -0.030 0.000 0.973 308 N HN 0.447 nan 8.380 nan 0.000 0.448 309 E N 0.252 120.400 120.200 -0.088 0.000 2.499 309 E HA 0.143 4.493 4.350 0.000 0.000 0.207 309 E C -0.700 175.813 176.600 -0.145 0.000 1.034 309 E CA -0.291 56.044 56.400 -0.108 0.000 1.098 309 E CB -0.165 29.465 29.700 -0.117 0.000 1.148 309 E HN 0.200 nan 8.360 nan 0.000 0.447 310 N N 2.303 120.934 118.700 -0.115 0.000 2.730 310 N HA -0.260 4.480 4.740 0.000 0.000 0.266 310 N C 0.795 176.193 175.510 -0.186 0.000 0.949 310 N CA 0.980 53.968 53.050 -0.103 0.000 0.829 310 N CB -0.592 37.861 38.487 -0.056 0.000 0.916 310 N HN 0.497 nan 8.380 nan 0.000 0.558 311 K N -1.788 118.430 120.400 -0.303 0.000 2.228 311 K HA -0.107 4.214 4.320 0.000 0.000 0.202 311 K C 0.788 177.225 176.600 -0.271 0.000 1.051 311 K CA 0.997 57.020 56.287 -0.440 0.000 0.960 311 K CB 0.045 32.181 32.500 -0.607 0.000 0.743 311 K HN 0.512 nan 8.250 nan 0.000 0.458 312 Y N 1.337 121.699 120.300 0.103 0.000 2.439 312 Y HA 0.236 4.786 4.550 0.001 0.000 0.281 312 Y C 1.214 177.178 175.900 0.106 0.000 1.145 312 Y CA -1.065 57.149 58.100 0.190 0.000 1.252 312 Y CB 0.173 38.756 38.460 0.204 0.000 1.271 312 Y HN -0.202 nan 8.280 nan 0.000 0.516 313 L N 3.134 124.424 121.223 0.112 0.000 2.492 313 L HA 0.028 4.368 4.340 0.000 0.000 0.280 313 L C -1.872 174.975 176.870 -0.040 0.000 1.240 313 L CA -1.781 52.953 54.840 -0.176 0.000 0.831 313 L CB -0.031 41.955 42.059 -0.122 0.000 1.100 313 L HN -0.012 nan 8.230 nan 0.000 0.505 314 P HA 0.000 nan 4.420 nan 0.000 0.216 314 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 314 P CB 0.000 31.633 31.700 -0.112 0.000 0.726