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 1l0v_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGSCGMMVN NVPKLACKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 E N 0.732 120.910 120.200 -0.036 0.000 2.279 2 E HA 0.620 4.967 4.350 -0.005 0.000 0.252 2 E C -0.954 175.601 176.600 -0.075 0.000 0.894 2 E CA -0.103 56.271 56.400 -0.043 0.000 0.785 2 E CB 0.782 30.462 29.700 -0.033 0.000 1.237 2 E HN 0.535 nan 8.360 nan 0.000 0.418 3 M N 2.770 122.316 119.600 -0.089 0.000 2.243 3 M HA 0.228 4.705 4.480 -0.005 0.000 0.341 3 M C 0.391 176.578 176.300 -0.189 0.000 1.130 3 M CA 0.035 55.242 55.300 -0.156 0.000 1.162 3 M CB 0.681 33.194 32.600 -0.145 0.000 1.497 3 M HN 0.199 nan 8.290 nan 0.000 0.456 4 K N 1.698 121.895 120.400 -0.338 0.000 2.138 4 K HA 0.236 4.554 4.320 -0.005 0.000 0.251 4 K C -0.773 175.689 176.600 -0.231 0.000 1.015 4 K CA -0.265 55.831 56.287 -0.319 0.000 0.917 4 K CB 0.486 32.692 32.500 -0.491 0.000 1.021 4 K HN 0.479 nan 8.250 nan 0.000 0.485 5 N N 0.270 118.989 118.700 0.031 0.000 2.272 5 N HA 0.520 5.257 4.740 -0.005 0.000 0.305 5 N C -1.850 173.843 175.510 0.304 0.000 1.103 5 N CA -0.696 52.450 53.050 0.160 0.000 0.791 5 N CB 1.365 39.896 38.487 0.074 0.000 1.356 5 N HN 0.228 nan 8.380 nan 0.000 0.486 6 L N 0.799 122.169 121.223 0.245 0.000 2.439 6 L HA 0.433 4.770 4.340 -0.005 0.000 0.270 6 L C -0.717 176.203 176.870 0.083 0.000 0.972 6 L CA -0.606 54.306 54.840 0.120 0.000 0.836 6 L CB 1.326 43.325 42.059 -0.099 0.000 1.255 6 L HN 0.409 nan 8.230 nan 0.000 0.404 7 K N 5.753 126.214 120.400 0.102 0.000 2.349 7 K HA 0.419 4.736 4.320 -0.005 0.000 0.289 7 K C -1.003 175.672 176.600 0.126 0.000 1.064 7 K CA -0.075 56.297 56.287 0.143 0.000 0.947 7 K CB 0.248 32.848 32.500 0.168 0.000 1.007 7 K HN 0.623 nan 8.250 nan 0.000 0.478 8 I N 3.797 124.434 120.570 0.112 0.000 2.378 8 I HA 0.160 4.327 4.170 -0.005 0.000 0.291 8 I C 0.012 176.108 176.117 -0.036 0.000 0.992 8 I CA -0.679 60.639 61.300 0.030 0.000 1.154 8 I CB 1.718 39.709 38.000 -0.015 0.000 1.315 8 I HN 0.616 nan 8.210 nan 0.000 0.448 9 E N 6.259 126.352 120.200 -0.178 0.000 2.130 9 E HA 0.433 4.781 4.350 -0.005 0.000 0.284 9 E C -1.470 174.952 176.600 -0.297 0.000 1.018 9 E CA -0.491 55.588 56.400 -0.534 0.000 0.817 9 E CB 1.326 30.685 29.700 -0.568 0.000 1.078 9 E HN 0.353 nan 8.360 nan 0.000 0.396 10 V N 4.818 124.595 119.914 -0.228 0.000 2.495 10 V HA 0.198 4.316 4.120 -0.005 0.000 0.298 10 V C -0.067 175.962 176.094 -0.108 0.000 1.031 10 V CA -0.942 61.300 62.300 -0.097 0.000 0.871 10 V CB 1.863 33.699 31.823 0.021 0.000 0.988 10 V HN 0.492 nan 8.190 nan 0.000 0.432 11 V N 6.338 126.197 119.914 -0.093 0.000 2.338 11 V HA 0.285 4.403 4.120 -0.005 0.000 0.255 11 V C 0.605 176.648 176.094 -0.085 0.000 1.082 11 V CA -0.532 61.714 62.300 -0.089 0.000 0.951 11 V CB -0.101 31.688 31.823 -0.056 0.000 1.102 11 V HN 0.713 nan 8.190 nan 0.000 0.489 12 R N 3.228 123.623 120.500 -0.176 0.000 2.582 12 R HA 0.414 4.752 4.340 -0.005 0.000 0.271 12 R C -0.756 175.426 176.300 -0.197 0.000 1.078 12 R CA -0.495 55.493 56.100 -0.186 0.000 1.127 12 R CB 0.834 31.002 30.300 -0.220 0.000 1.038 12 R HN 0.645 nan 8.270 nan 0.000 0.500 13 Y N 1.138 121.343 120.300 -0.158 0.000 2.264 13 Y HA 0.181 4.729 4.550 -0.005 0.000 0.321 13 Y C -1.484 174.420 175.900 0.006 0.000 1.199 13 Y CA -0.826 57.231 58.100 -0.071 0.000 1.175 13 Y CB 1.120 39.556 38.460 -0.039 0.000 1.213 13 Y HN 0.538 nan 8.280 nan 0.000 0.414 14 N N 8.359 126.668 118.700 -0.652 0.000 2.476 14 N HA 0.395 5.133 4.740 -0.005 0.000 0.257 14 N C -2.279 172.794 175.510 -0.729 0.000 0.970 14 N CA -2.573 50.172 53.050 -0.508 0.000 0.938 14 N CB 2.143 40.513 38.487 -0.195 0.000 1.144 14 N HN 0.410 nan 8.380 nan 0.000 0.500 15 P HA -0.028 nan 4.420 nan 0.000 0.239 15 P C 0.030 177.254 177.300 -0.126 0.000 1.184 15 P CA 0.945 63.859 63.100 -0.309 0.000 0.760 15 P CB 0.478 32.183 31.700 0.008 0.000 0.884 16 E N -1.173 118.947 120.200 -0.133 0.000 2.489 16 E HA 0.097 4.444 4.350 -0.005 0.000 0.204 16 E C 1.185 177.753 176.600 -0.054 0.000 1.006 16 E CA 0.017 56.380 56.400 -0.062 0.000 0.936 16 E CB 0.693 30.365 29.700 -0.046 0.000 1.002 16 E HN 0.105 nan 8.360 nan 0.000 0.488 17 V N 0.153 120.019 119.914 -0.081 0.000 3.141 17 V HA 0.031 4.148 4.120 -0.005 0.000 0.225 17 V C -0.159 175.914 176.094 -0.034 0.000 1.352 17 V CA 0.109 62.381 62.300 -0.046 0.000 1.316 17 V CB 0.642 32.444 31.823 -0.035 0.000 1.126 17 V HN 0.022 nan 8.190 nan 0.000 0.493 18 D N 0.678 121.035 120.400 -0.071 0.000 2.302 18 D HA 0.269 4.906 4.640 -0.005 0.000 0.248 18 D C 0.956 177.313 176.300 0.094 0.000 1.094 18 D CA 0.553 54.563 54.000 0.016 0.000 0.897 18 D CB 1.978 42.802 40.800 0.039 0.000 1.200 18 D HN 0.125 nan 8.370 nan 0.000 0.429 19 T N -0.489 114.158 114.554 0.156 0.000 3.044 19 T HA 0.361 4.708 4.350 -0.005 0.000 0.255 19 T C 0.169 175.022 174.700 0.255 0.000 1.073 19 T CA 0.591 62.792 62.100 0.169 0.000 1.125 19 T CB 0.193 69.122 68.868 0.101 0.000 0.908 19 T HN 0.499 nan 8.240 nan 0.000 0.480 20 A N 1.057 124.059 122.820 0.304 0.000 2.594 20 A HA 0.729 5.046 4.320 -0.005 0.000 0.295 20 A C -3.039 174.775 177.584 0.384 0.000 1.071 20 A CA -1.533 50.665 52.037 0.268 0.000 0.685 20 A CB 0.894 19.977 19.000 0.137 0.000 1.285 20 A HN 0.163 nan 8.150 nan 0.000 0.405 21 P HA 0.402 nan 4.420 nan 0.000 0.268 21 P C -1.009 176.412 177.300 0.202 0.000 1.208 21 P CA 0.759 63.994 63.100 0.226 0.000 0.777 21 P CB 0.188 31.904 31.700 0.025 0.000 0.875 22 H N -2.282 116.865 119.070 0.128 0.000 3.038 22 H HA 0.569 5.123 4.556 -0.005 0.000 0.362 22 H C -0.802 174.562 175.328 0.061 0.000 1.167 22 H CA -0.911 55.189 56.048 0.088 0.000 1.197 22 H CB 0.284 30.099 29.762 0.088 0.000 1.840 22 H HN 0.080 nan 8.280 nan 0.000 0.540 23 S N 0.858 116.638 115.700 0.133 0.000 2.587 23 S HA 0.643 5.110 4.470 -0.005 0.000 0.260 23 S C 0.079 174.704 174.600 0.043 0.000 1.353 23 S CA 0.290 58.487 58.200 -0.006 0.000 0.995 23 S CB 0.568 63.747 63.200 -0.034 0.000 0.912 23 S HN 0.976 nan 8.310 nan 0.000 0.568 24 A N 0.815 123.495 122.820 -0.234 0.000 2.594 24 A HA 0.753 5.070 4.320 -0.005 0.000 0.295 24 A C -1.801 175.416 177.584 -0.612 0.000 1.071 24 A CA -0.692 51.231 52.037 -0.190 0.000 0.685 24 A CB 0.875 19.826 19.000 -0.082 0.000 1.285 24 A HN 0.522 nan 8.150 nan 0.000 0.405 25 F N 0.517 120.202 119.950 -0.442 0.000 2.518 25 F HA 0.685 5.209 4.527 -0.004 0.000 0.323 25 F C -0.849 174.646 175.800 -0.507 0.000 1.129 25 F CA -0.379 57.432 58.000 -0.314 0.000 0.920 25 F CB 1.850 40.768 39.000 -0.136 0.000 1.160 25 F HN 0.489 nan 8.300 nan 0.000 0.440 26 Y N 0.908 121.288 120.300 0.134 0.000 2.462 26 Y HA 0.459 5.006 4.550 -0.004 0.000 0.346 26 Y C -0.128 175.833 175.900 0.102 0.000 0.976 26 Y CA -1.202 56.965 58.100 0.112 0.000 1.044 26 Y CB 1.666 40.171 38.460 0.075 0.000 1.230 26 Y HN 0.376 nan 8.280 nan 0.000 0.455 27 E N 2.655 123.004 120.200 0.249 0.000 2.167 27 E HA 0.436 4.784 4.350 -0.005 0.000 0.284 27 E C -1.148 175.519 176.600 0.111 0.000 1.016 27 E CA -0.385 56.109 56.400 0.158 0.000 0.817 27 E CB 1.938 31.715 29.700 0.127 0.000 1.080 27 E HN 0.354 nan 8.360 nan 0.000 0.397 28 V N 5.603 125.530 119.914 0.022 0.000 2.531 28 V HA 0.279 4.397 4.120 -0.005 0.000 0.301 28 V C -2.270 173.725 176.094 -0.164 0.000 1.034 28 V CA -2.211 59.975 62.300 -0.190 0.000 0.865 28 V CB 2.007 33.737 31.823 -0.155 0.000 0.995 28 V HN 0.471 nan 8.190 nan 0.000 0.424 29 P HA 0.268 nan 4.420 nan 0.000 0.268 29 P C -1.407 175.876 177.300 -0.029 0.000 1.208 29 P CA 0.271 63.256 63.100 -0.192 0.000 0.777 29 P CB 0.190 31.727 31.700 -0.271 0.000 0.875 30 Y N -0.877 119.359 120.300 -0.106 0.000 2.687 30 Y HA 0.624 5.171 4.550 -0.005 0.000 0.338 30 Y C -1.935 173.952 175.900 -0.021 0.000 1.189 30 Y CA -1.202 56.863 58.100 -0.059 0.000 1.097 30 Y CB 0.748 39.183 38.460 -0.042 0.000 1.342 30 Y HN 0.454 nan 8.280 nan 0.000 0.461 31 D N 1.113 121.557 120.400 0.074 0.000 2.752 31 D HA 0.513 5.151 4.640 -0.005 0.000 0.313 31 D C 0.386 176.782 176.300 0.160 0.000 1.225 31 D CA -0.394 53.602 54.000 -0.006 0.000 0.976 31 D CB 1.038 41.809 40.800 -0.048 0.000 1.443 31 D HN 0.998 nan 8.370 nan 0.000 0.515 32 A N -0.881 121.987 122.820 0.079 0.000 2.285 32 A HA -0.013 4.305 4.320 -0.005 0.000 0.214 32 A C 1.546 179.146 177.584 0.027 0.000 1.188 32 A CA 2.537 54.612 52.037 0.065 0.000 0.707 32 A CB -1.184 17.823 19.000 0.011 0.000 0.771 32 A HN 0.715 nan 8.150 nan 0.000 0.488 33 T N -5.336 109.257 114.554 0.066 0.000 2.955 33 T HA 0.113 4.460 4.350 -0.005 0.000 0.251 33 T C 0.720 175.548 174.700 0.213 0.000 1.002 33 T CA 0.582 62.717 62.100 0.057 0.000 0.970 33 T CB -0.460 68.431 68.868 0.039 0.000 1.091 33 T HN 0.145 nan 8.240 nan 0.000 0.495 34 T N 4.169 118.854 114.554 0.219 0.000 2.831 34 T HA 0.363 4.710 4.350 -0.005 0.000 0.291 34 T C 0.445 175.303 174.700 0.264 0.000 0.981 34 T CA 0.144 62.370 62.100 0.210 0.000 1.174 34 T CB 0.434 69.411 68.868 0.182 0.000 0.929 34 T HN 0.671 nan 8.240 nan 0.000 0.532 35 S N 3.317 119.094 115.700 0.128 0.000 2.690 35 S HA 0.412 4.879 4.470 -0.005 0.000 0.291 35 S C 1.155 175.627 174.600 -0.214 0.000 1.138 35 S CA -1.058 57.054 58.200 -0.146 0.000 1.013 35 S CB 1.051 64.107 63.200 -0.240 0.000 1.053 35 S HN 0.451 nan 8.310 nan 0.000 0.539 36 L N 1.593 122.618 121.223 -0.330 0.000 2.079 36 L HA 0.029 4.366 4.340 -0.005 0.000 0.210 36 L C 2.026 178.700 176.870 -0.326 0.000 1.081 36 L CA 1.807 56.455 54.840 -0.320 0.000 0.752 36 L CB -1.311 40.531 42.059 -0.362 0.000 0.896 36 L HN 0.856 nan 8.230 nan 0.000 0.433 37 L N -0.333 120.697 121.223 -0.321 0.000 2.017 37 L HA -0.202 4.135 4.340 -0.005 0.000 0.208 37 L C 2.153 178.822 176.870 -0.334 0.000 1.073 37 L CA 1.990 56.613 54.840 -0.362 0.000 0.745 37 L CB -1.074 40.825 42.059 -0.266 0.000 0.894 37 L HN 0.320 nan 8.230 nan 0.000 0.432 38 D N 0.079 120.349 120.400 -0.217 0.000 2.116 38 D HA -0.246 4.391 4.640 -0.005 0.000 0.193 38 D C 2.166 178.392 176.300 -0.123 0.000 0.998 38 D CA 1.795 55.712 54.000 -0.139 0.000 0.836 38 D CB -0.303 40.468 40.800 -0.048 0.000 0.951 38 D HN 0.529 nan 8.370 nan 0.000 0.449 39 A N 0.887 123.620 122.820 -0.145 0.000 1.908 39 A HA -0.163 4.155 4.320 -0.005 0.000 0.218 39 A C 2.492 179.984 177.584 -0.153 0.000 1.181 39 A CA 1.105 53.067 52.037 -0.125 0.000 0.627 39 A CB -0.876 18.026 19.000 -0.163 0.000 0.818 39 A HN 0.231 nan 8.150 nan 0.000 0.445 40 L N -0.772 120.266 121.223 -0.309 0.000 2.083 40 L HA -0.144 4.193 4.340 -0.005 0.000 0.209 40 L C 2.816 179.540 176.870 -0.244 0.000 1.083 40 L CA 1.010 55.586 54.840 -0.439 0.000 0.752 40 L CB -0.870 40.613 42.059 -0.960 0.000 0.899 40 L HN 0.513 nan 8.230 nan 0.000 0.433 41 G N -0.825 107.854 108.800 -0.201 0.000 2.453 41 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.215 41 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.215 41 G C 1.494 176.378 174.900 -0.026 0.000 1.201 41 G CA 0.856 45.905 45.100 -0.085 0.000 0.784 41 G HN 0.365 nan 8.290 nan 0.000 0.545 42 Y N 1.396 121.631 120.300 -0.109 0.000 2.151 42 Y HA -0.205 4.342 4.550 -0.004 0.000 0.284 42 Y C 2.606 178.459 175.900 -0.077 0.000 1.166 42 Y CA 1.730 59.787 58.100 -0.071 0.000 1.163 42 Y CB -0.117 38.312 38.460 -0.053 0.000 0.974 42 Y HN 0.215 nan 8.280 nan 0.000 0.511 43 I N 0.219 120.828 120.570 0.065 0.000 2.142 43 I HA -0.315 3.852 4.170 -0.005 0.000 0.240 43 I C 2.507 178.540 176.117 -0.140 0.000 1.078 43 I CA 1.866 63.111 61.300 -0.092 0.000 1.343 43 I CB -0.514 37.287 38.000 -0.332 0.000 1.046 43 I HN 0.108 nan 8.210 nan 0.000 0.405 44 K N 0.640 120.990 120.400 -0.084 0.000 2.283 44 K HA -0.188 4.129 4.320 -0.005 0.000 0.202 44 K C 1.355 177.910 176.600 -0.074 0.000 1.048 44 K CA 1.425 57.685 56.287 -0.046 0.000 0.948 44 K CB 0.077 32.598 32.500 0.034 0.000 0.742 44 K HN 0.274 nan 8.250 nan 0.000 0.458 45 D N -0.057 120.269 120.400 -0.124 0.000 2.240 45 D HA -0.034 4.604 4.640 -0.005 0.000 0.206 45 D C 1.064 177.249 176.300 -0.192 0.000 0.963 45 D CA 0.833 54.744 54.000 -0.148 0.000 0.863 45 D CB 0.165 40.862 40.800 -0.171 0.000 0.973 45 D HN 0.257 nan 8.370 nan 0.000 0.501 46 N N -0.600 117.928 118.700 -0.287 0.000 2.239 46 N HA 0.155 4.892 4.740 -0.005 0.000 0.208 46 N C 1.504 176.953 175.510 -0.101 0.000 1.200 46 N CA 0.127 53.025 53.050 -0.253 0.000 0.895 46 N CB 1.488 39.682 38.487 -0.488 0.000 1.085 46 N HN 0.175 nan 8.380 nan 0.000 0.500 47 L N -0.568 120.626 121.223 -0.047 0.000 2.624 47 L HA 0.514 4.851 4.340 -0.005 0.000 0.222 47 L C 0.366 177.302 176.870 0.111 0.000 1.046 47 L CA 0.121 55.015 54.840 0.090 0.000 0.872 47 L CB 0.419 42.620 42.059 0.237 0.000 1.190 47 L HN -0.083 nan 8.230 nan 0.000 0.487 48 A N -0.106 122.731 122.820 0.029 0.000 2.876 48 A HA 0.534 4.851 4.320 -0.005 0.000 0.309 48 A C -2.316 175.267 177.584 -0.003 0.000 1.168 48 A CA -0.671 51.396 52.037 0.050 0.000 0.762 48 A CB 0.401 19.474 19.000 0.122 0.000 1.262 48 A HN -0.107 nan 8.150 nan 0.000 0.435 49 P HA -0.137 nan 4.420 nan 0.000 0.226 49 P C 0.619 177.914 177.300 -0.008 0.000 1.146 49 P CA 1.493 64.586 63.100 -0.013 0.000 0.773 49 P CB 0.201 31.895 31.700 -0.011 0.000 0.772 50 D N -1.382 119.024 120.400 0.009 0.000 2.342 50 D HA 0.003 4.641 4.640 -0.005 0.000 0.221 50 D C 0.287 176.595 176.300 0.013 0.000 1.101 50 D CA -0.262 53.742 54.000 0.008 0.000 0.837 50 D CB -0.490 40.322 40.800 0.019 0.000 0.938 50 D HN 0.099 nan 8.370 nan 0.000 0.508 51 L N 1.548 122.781 121.223 0.016 0.000 2.342 51 L HA 0.266 4.604 4.340 -0.005 0.000 0.285 51 L C -0.600 176.311 176.870 0.069 0.000 1.095 51 L CA -0.111 54.760 54.840 0.051 0.000 0.843 51 L CB 0.745 42.824 42.059 0.033 0.000 1.201 51 L HN -0.196 nan 8.230 nan 0.000 0.445 52 S N 5.168 120.900 115.700 0.054 0.000 2.541 52 S HA 0.771 5.239 4.470 -0.005 0.000 0.283 52 S C -1.061 173.606 174.600 0.112 0.000 1.196 52 S CA -0.268 57.919 58.200 -0.023 0.000 1.062 52 S CB 0.967 64.151 63.200 -0.026 0.000 1.009 52 S HN 0.601 nan 8.310 nan 0.000 0.502 53 Y N -0.761 119.572 120.300 0.056 0.000 2.677 53 Y HA 0.622 5.170 4.550 -0.004 0.000 0.334 53 Y C -0.910 175.089 175.900 0.165 0.000 1.196 53 Y CA -1.525 56.617 58.100 0.070 0.000 1.059 53 Y CB 0.740 39.219 38.460 0.031 0.000 1.315 53 Y HN 0.403 nan 8.280 nan 0.000 0.455 54 R N 1.967 122.670 120.500 0.339 0.000 2.536 54 R HA 0.578 4.915 4.340 -0.005 0.000 0.279 54 R C -1.186 175.389 176.300 0.458 0.000 1.001 54 R CA -0.438 55.801 56.100 0.232 0.000 1.027 54 R CB 1.672 32.003 30.300 0.051 0.000 1.096 54 R HN 0.962 nan 8.270 nan 0.000 0.502 55 W N -1.056 120.271 121.300 0.046 0.000 3.027 55 W HA 0.226 4.884 4.660 -0.003 0.000 0.363 55 W C -1.157 175.369 176.519 0.011 0.000 1.029 55 W CA -0.501 56.871 57.345 0.046 0.000 1.062 55 W CB 0.407 29.943 29.460 0.127 0.000 1.483 55 W HN 0.633 nan 8.180 nan 0.000 0.553 56 S N -0.535 115.158 115.700 -0.012 0.000 6.372 56 S HA -0.082 4.385 4.470 -0.005 0.000 0.097 56 S C 1.527 176.130 174.600 0.004 0.000 1.206 56 S CA 1.649 59.656 58.200 -0.321 0.000 1.380 56 S CB -1.044 61.987 63.200 -0.281 0.000 1.932 56 S HN 1.190 nan 8.310 nan 0.000 0.560 57 C N 3.556 122.887 119.300 0.051 0.000 2.429 57 C HA 0.391 4.849 4.460 -0.005 0.000 0.277 57 C C 1.554 176.630 174.990 0.143 0.000 1.262 57 C CA 1.433 60.497 59.018 0.076 0.000 1.733 57 C CB -1.787 25.980 27.740 0.046 0.000 2.010 57 C HN 0.832 nan 8.230 nan 0.000 0.483 58 R N 0.062 120.677 120.500 0.192 0.000 3.908 58 R HA -0.201 4.137 4.340 -0.005 0.000 0.381 58 R C 0.521 176.888 176.300 0.111 0.000 1.135 58 R CA 1.434 57.637 56.100 0.172 0.000 0.990 58 R CB -2.315 28.100 30.300 0.191 0.000 1.557 58 R HN 0.912 nan 8.270 nan 0.000 0.535 59 M N -3.773 115.882 119.600 0.093 0.000 3.340 59 M HA 0.512 4.989 4.480 -0.005 0.000 0.471 59 M C 0.204 176.543 176.300 0.065 0.000 1.550 59 M CA 0.302 55.650 55.300 0.080 0.000 0.754 59 M CB 1.522 34.165 32.600 0.073 0.000 1.485 59 M HN 0.203 nan 8.290 nan 0.000 0.530 60 A N 1.228 124.080 122.820 0.054 0.000 2.466 60 A HA -0.156 4.161 4.320 -0.005 0.000 0.295 60 A C 0.417 178.020 177.584 0.033 0.000 1.465 60 A CA 1.536 53.596 52.037 0.037 0.000 0.744 60 A CB -1.837 17.189 19.000 0.043 0.000 1.098 60 A HN 0.976 nan 8.150 nan 0.000 0.402 61 I N -1.433 119.154 120.570 0.027 0.000 5.061 61 I HA 0.059 4.226 4.170 -0.005 0.000 0.336 61 I C 1.784 177.905 176.117 0.007 0.000 1.247 61 I CA 1.246 62.558 61.300 0.021 0.000 1.418 61 I CB 0.438 38.454 38.000 0.026 0.000 1.467 61 I HN 0.982 nan 8.210 nan 0.000 0.510 62 C N 0.669 119.970 119.300 0.003 0.000 2.505 62 C HA 0.634 5.092 4.460 -0.005 0.000 0.279 62 C C 2.026 176.996 174.990 -0.034 0.000 1.316 62 C CA 0.623 59.631 59.018 -0.017 0.000 1.720 62 C CB -0.585 27.139 27.740 -0.026 0.000 2.050 62 C HN 0.894 nan 8.230 nan 0.000 0.493 63 G N 0.786 109.567 108.800 -0.030 0.000 2.144 63 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.218 63 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.218 63 G C 0.851 175.701 174.900 -0.082 0.000 0.988 63 G CA 0.949 46.014 45.100 -0.057 0.000 0.659 63 G HN 1.255 nan 8.290 nan 0.000 0.522 64 S N -1.402 114.265 115.700 -0.055 0.000 2.527 64 S HA 0.068 4.535 4.470 -0.005 0.000 0.222 64 S C 2.167 176.762 174.600 -0.009 0.000 0.985 64 S CA 1.226 59.390 58.200 -0.061 0.000 0.921 64 S CB -0.197 62.965 63.200 -0.063 0.000 0.772 64 S HN 0.680 nan 8.310 nan 0.000 0.529 65 C N 2.388 121.698 119.300 0.018 0.000 2.398 65 C HA 0.064 4.522 4.460 -0.005 0.000 0.279 65 C C 1.977 176.954 174.990 -0.022 0.000 1.250 65 C CA 0.431 59.461 59.018 0.021 0.000 1.786 65 C CB -1.950 25.787 27.740 -0.006 0.000 2.018 65 C HN 0.774 nan 8.230 nan 0.000 0.494 66 G N 1.656 110.427 108.800 -0.049 0.000 2.337 66 G HA2 0.199 4.157 3.960 -0.005 0.000 0.265 66 G HA3 0.199 4.157 3.960 -0.005 0.000 0.265 66 G C -0.392 174.489 174.900 -0.033 0.000 0.745 66 G CA 1.159 46.228 45.100 -0.051 0.000 1.005 66 G HN 0.790 nan 8.290 nan 0.000 0.323 67 M N 1.799 121.385 119.600 -0.024 0.000 2.895 67 M HA 0.557 5.034 4.480 -0.005 0.000 0.271 67 M C -1.110 175.183 176.300 -0.013 0.000 1.174 67 M CA -1.234 54.055 55.300 -0.018 0.000 0.816 67 M CB 1.504 34.071 32.600 -0.054 0.000 1.647 67 M HN 0.181 nan 8.290 nan 0.000 0.506 68 M N 2.435 122.032 119.600 -0.005 0.000 2.209 68 M HA 0.582 5.059 4.480 -0.005 0.000 0.355 68 M C -1.051 175.226 176.300 -0.038 0.000 1.171 68 M CA -0.681 54.621 55.300 0.004 0.000 1.069 68 M CB 1.225 33.845 32.600 0.034 0.000 1.622 68 M HN 0.590 nan 8.290 nan 0.000 0.459 69 V N 4.685 124.579 119.914 -0.033 0.000 2.357 69 V HA 0.297 4.414 4.120 -0.005 0.000 0.281 69 V C -0.122 175.991 176.094 0.032 0.000 1.015 69 V CA -0.797 61.454 62.300 -0.081 0.000 0.827 69 V CB 0.868 32.574 31.823 -0.195 0.000 1.018 69 V HN 0.954 nan 8.190 nan 0.000 0.432 70 N N 4.643 123.366 118.700 0.038 0.000 2.727 70 N HA -0.197 4.541 4.740 -0.005 0.000 0.251 70 N C 0.697 176.263 175.510 0.092 0.000 1.040 70 N CA 0.992 54.096 53.050 0.090 0.000 0.712 70 N CB -1.102 37.488 38.487 0.173 0.000 0.912 70 N HN 0.886 nan 8.380 nan 0.000 0.545 71 N N -3.195 115.548 118.700 0.072 0.000 2.778 71 N HA -0.207 4.531 4.740 -0.005 0.000 0.249 71 N C -0.831 174.755 175.510 0.125 0.000 1.069 71 N CA 1.393 54.495 53.050 0.086 0.000 0.831 71 N CB -0.860 37.673 38.487 0.077 0.000 1.142 71 N HN 0.307 nan 8.380 nan 0.000 0.573 72 V N 1.471 121.458 119.914 0.122 0.000 2.409 72 V HA 0.381 4.499 4.120 -0.005 0.000 0.291 72 V C -1.984 174.159 176.094 0.083 0.000 1.020 72 V CA -1.430 60.955 62.300 0.142 0.000 0.848 72 V CB 1.976 33.887 31.823 0.147 0.000 0.990 72 V HN -0.096 nan 8.190 nan 0.000 0.430 73 P HA 0.305 nan 4.420 nan 0.000 0.267 73 P C -0.753 176.544 177.300 -0.004 0.000 1.205 73 P CA 0.042 63.163 63.100 0.034 0.000 0.765 73 P CB 0.883 32.607 31.700 0.041 0.000 0.828 74 K N 1.945 122.336 120.400 -0.015 0.000 2.466 74 K HA 0.548 4.865 4.320 -0.005 0.000 0.277 74 K C -0.721 175.845 176.600 -0.057 0.000 1.039 74 K CA -1.024 55.241 56.287 -0.037 0.000 0.904 74 K CB 1.424 33.901 32.500 -0.039 0.000 1.506 74 K HN 0.274 nan 8.250 nan 0.000 0.441 75 L N 1.694 122.875 121.223 -0.071 0.000 2.282 75 L HA 0.300 4.637 4.340 -0.005 0.000 0.288 75 L C 1.190 177.980 176.870 -0.134 0.000 1.033 75 L CA -0.361 54.432 54.840 -0.079 0.000 0.807 75 L CB 1.525 43.551 42.059 -0.056 0.000 1.209 75 L HN 0.945 nan 8.230 nan 0.000 0.423 76 A N 2.219 124.956 122.820 -0.139 0.000 1.986 76 A HA -0.215 4.103 4.320 -0.005 0.000 0.220 76 A C 1.943 179.378 177.584 -0.249 0.000 1.171 76 A CA 2.021 53.932 52.037 -0.209 0.000 0.640 76 A CB -0.802 18.074 19.000 -0.206 0.000 0.811 76 A HN 0.967 nan 8.150 nan 0.000 0.451 77 C N -2.889 116.307 119.300 -0.173 0.000 2.626 77 C HA 0.487 4.944 4.460 -0.005 0.000 0.266 77 C C 1.385 176.234 174.990 -0.235 0.000 1.317 77 C CA 0.274 59.192 59.018 -0.167 0.000 1.716 77 C CB -1.063 26.659 27.740 -0.031 0.000 1.819 77 C HN 0.484 nan 8.230 nan 0.000 0.578 78 K N 0.581 120.795 120.400 -0.309 0.000 2.536 78 K HA 0.184 4.502 4.320 -0.005 0.000 0.203 78 K C -0.534 175.749 176.600 -0.528 0.000 1.063 78 K CA 0.090 56.208 56.287 -0.281 0.000 1.063 78 K CB 0.573 33.048 32.500 -0.042 0.000 0.843 78 K HN 0.372 nan 8.250 nan 0.000 0.521 79 T N 0.820 114.908 114.554 -0.776 0.000 2.779 79 T HA 0.457 4.805 4.350 -0.005 0.000 0.280 79 T C -0.943 173.237 174.700 -0.866 0.000 0.987 79 T CA -0.273 61.488 62.100 -0.565 0.000 0.966 79 T CB 0.502 69.156 68.868 -0.358 0.000 0.933 79 T HN -0.039 nan 8.240 nan 0.000 0.442 80 F N 2.668 122.669 119.950 0.086 0.000 2.467 80 F HA 0.398 4.923 4.527 -0.004 0.000 0.336 80 F C 1.423 177.289 175.800 0.110 0.000 1.123 80 F CA -1.195 56.845 58.000 0.066 0.000 0.964 80 F CB 1.083 40.124 39.000 0.068 0.000 1.136 80 F HN 0.342 nan 8.300 nan 0.000 0.447 81 L N 2.306 123.599 121.223 0.115 0.000 2.137 81 L HA -0.265 4.072 4.340 -0.005 0.000 0.213 81 L C 2.546 179.383 176.870 -0.054 0.000 1.085 81 L CA 1.810 56.606 54.840 -0.073 0.000 0.760 81 L CB -0.750 41.077 42.059 -0.387 0.000 0.893 81 L HN 0.718 nan 8.230 nan 0.000 0.434 82 R N -0.021 120.542 120.500 0.105 0.000 2.170 82 R HA -0.163 4.175 4.340 -0.005 0.000 0.242 82 R C 0.682 177.030 176.300 0.081 0.000 1.145 82 R CA 1.669 57.853 56.100 0.141 0.000 0.984 82 R CB -0.516 29.890 30.300 0.176 0.000 0.869 82 R HN 0.367 nan 8.270 nan 0.000 0.455 83 D N -0.434 120.029 120.400 0.106 0.000 2.358 83 D HA 0.029 4.666 4.640 -0.005 0.000 0.224 83 D C -0.329 175.707 176.300 -0.441 0.000 1.123 83 D CA 0.359 54.289 54.000 -0.116 0.000 0.833 83 D CB 0.328 41.045 40.800 -0.137 0.000 0.946 83 D HN 0.377 nan 8.370 nan 0.000 0.505 84 Y N -0.421 119.842 120.300 -0.061 0.000 2.742 84 Y HA 0.030 4.577 4.550 -0.004 0.000 0.248 84 Y C 1.818 177.668 175.900 -0.083 0.000 1.132 84 Y CA -0.359 57.699 58.100 -0.069 0.000 1.142 84 Y CB 0.017 38.423 38.460 -0.089 0.000 1.222 84 Y HN -0.124 nan 8.280 nan 0.000 0.575 85 T N -3.698 110.863 114.554 0.012 0.000 2.996 85 T HA -0.144 4.204 4.350 -0.005 0.000 0.271 85 T C 0.709 175.436 174.700 0.044 0.000 1.126 85 T CA 1.550 63.666 62.100 0.026 0.000 1.103 85 T CB -0.040 68.867 68.868 0.065 0.000 0.870 85 T HN 0.128 nan 8.240 nan 0.000 0.528 86 D N 1.680 122.102 120.400 0.038 0.000 2.491 86 D HA 0.434 5.072 4.640 -0.005 0.000 0.228 86 D C 0.837 177.177 176.300 0.066 0.000 1.183 86 D CA 0.364 54.390 54.000 0.043 0.000 0.827 86 D CB 0.141 40.955 40.800 0.022 0.000 0.989 86 D HN 0.700 nan 8.370 nan 0.000 0.494 87 G N 1.164 110.016 108.800 0.087 0.000 2.742 87 G HA2 -0.044 3.913 3.960 -0.005 0.000 0.686 87 G HA3 -0.044 3.913 3.960 -0.005 0.000 0.686 87 G C -0.957 174.029 174.900 0.144 0.000 1.220 87 G CA -0.864 44.300 45.100 0.106 0.000 0.783 87 G HN 0.109 nan 8.290 nan 0.000 0.646 88 M N 1.965 121.618 119.600 0.089 0.000 2.224 88 M HA 0.630 5.107 4.480 -0.005 0.000 0.281 88 M C -0.979 175.296 176.300 -0.041 0.000 1.025 88 M CA -0.867 54.446 55.300 0.020 0.000 0.954 88 M CB 1.577 34.113 32.600 -0.106 0.000 1.639 88 M HN 0.548 nan 8.290 nan 0.000 0.461 89 K N 4.610 124.983 120.400 -0.044 0.000 2.394 89 K HA 0.621 4.938 4.320 -0.005 0.000 0.260 89 K C -1.881 174.663 176.600 -0.094 0.000 0.967 89 K CA -0.566 55.680 56.287 -0.069 0.000 0.855 89 K CB 1.663 34.151 32.500 -0.020 0.000 1.101 89 K HN 0.593 nan 8.250 nan 0.000 0.433 90 V N 4.610 124.451 119.914 -0.122 0.000 2.370 90 V HA 0.338 4.455 4.120 -0.005 0.000 0.283 90 V C -0.411 175.632 176.094 -0.085 0.000 1.023 90 V CA -0.583 61.644 62.300 -0.122 0.000 0.857 90 V CB 1.270 32.998 31.823 -0.159 0.000 0.985 90 V HN 0.823 nan 8.190 nan 0.000 0.443 91 E N 2.464 122.631 120.200 -0.055 0.000 2.359 91 E HA 0.760 5.107 4.350 -0.005 0.000 0.266 91 E C -0.414 176.182 176.600 -0.008 0.000 0.920 91 E CA -1.074 55.310 56.400 -0.027 0.000 0.788 91 E CB 2.221 31.916 29.700 -0.010 0.000 1.279 91 E HN 0.736 nan 8.360 nan 0.000 0.438 92 A N 1.264 124.090 122.820 0.010 0.000 2.520 92 A HA 0.086 4.404 4.320 -0.005 0.000 0.235 92 A C -0.013 177.613 177.584 0.069 0.000 1.065 92 A CA -0.292 51.765 52.037 0.033 0.000 0.764 92 A CB -0.001 19.023 19.000 0.039 0.000 1.002 92 A HN 0.508 nan 8.150 nan 0.000 0.502 93 L N 1.970 123.249 121.223 0.093 0.000 2.667 93 L HA 0.241 4.579 4.340 -0.005 0.000 0.278 93 L C 1.005 178.039 176.870 0.273 0.000 1.217 93 L CA 1.073 56.020 54.840 0.178 0.000 0.935 93 L CB -0.577 41.597 42.059 0.190 0.000 1.193 93 L HN 0.884 nan 8.230 nan 0.000 0.493 94 A N 4.824 127.774 122.820 0.217 0.000 2.448 94 A HA 0.241 4.558 4.320 -0.005 0.000 0.239 94 A C 0.992 178.667 177.584 0.152 0.000 1.080 94 A CA 0.301 52.438 52.037 0.166 0.000 0.779 94 A CB -0.106 18.968 19.000 0.123 0.000 1.026 94 A HN 0.976 nan 8.150 nan 0.000 0.499 95 N N -1.802 116.912 118.700 0.022 0.000 2.782 95 N HA -0.157 4.580 4.740 -0.005 0.000 0.251 95 N C -1.036 174.294 175.510 -0.301 0.000 1.101 95 N CA 1.698 54.642 53.050 -0.178 0.000 0.764 95 N CB -1.658 36.722 38.487 -0.179 0.000 1.122 95 N HN 0.497 nan 8.380 nan 0.000 0.561 96 F N -0.210 119.791 119.950 0.086 0.000 2.588 96 F HA 0.487 5.012 4.527 -0.004 0.000 0.310 96 F C -2.015 173.801 175.800 0.027 0.000 1.082 96 F CA -2.026 56.031 58.000 0.096 0.000 0.929 96 F CB 1.498 40.572 39.000 0.123 0.000 1.254 96 F HN -0.315 nan 8.300 nan 0.000 0.455 97 P HA 0.257 nan 4.420 nan 0.000 0.271 97 P C -0.552 176.792 177.300 0.073 0.000 1.216 97 P CA -0.001 63.157 63.100 0.096 0.000 0.776 97 P CB 0.528 32.278 31.700 0.083 0.000 0.881 98 I N 3.389 123.954 120.570 -0.009 0.000 2.337 98 I HA 0.051 4.218 4.170 -0.005 0.000 0.291 98 I C 1.469 177.605 176.117 0.032 0.000 1.046 98 I CA -0.092 61.198 61.300 -0.017 0.000 1.324 98 I CB 0.894 38.817 38.000 -0.128 0.000 1.409 98 I HN 0.400 nan 8.210 nan 0.000 0.494 99 E N 4.686 124.942 120.200 0.095 0.000 2.075 99 E HA 0.003 4.351 4.350 -0.005 0.000 0.190 99 E C 0.496 177.235 176.600 0.231 0.000 0.969 99 E CA 0.709 57.194 56.400 0.141 0.000 0.815 99 E CB 0.281 30.029 29.700 0.080 0.000 0.776 99 E HN 0.471 nan 8.360 nan 0.000 0.457 100 R N 0.658 121.275 120.500 0.196 0.000 2.560 100 R HA 0.102 4.439 4.340 -0.005 0.000 0.267 100 R C -0.641 175.745 176.300 0.142 0.000 1.150 100 R CA 0.086 56.292 56.100 0.177 0.000 0.997 100 R CB 0.455 30.799 30.300 0.074 0.000 1.250 100 R HN -0.163 nan 8.270 nan 0.000 0.433 101 D N 2.361 122.852 120.400 0.152 0.000 3.910 101 D HA -0.321 4.316 4.640 -0.005 0.000 0.153 101 D C 0.427 176.782 176.300 0.092 0.000 0.802 101 D CA 2.402 56.464 54.000 0.103 0.000 1.009 101 D CB -0.460 40.388 40.800 0.079 0.000 0.453 101 D HN 0.567 nan 8.370 nan 0.000 0.422 102 L N 0.819 122.095 121.223 0.088 0.000 2.783 102 L HA 0.269 4.606 4.340 -0.005 0.000 0.236 102 L C -0.019 176.891 176.870 0.068 0.000 1.225 102 L CA -0.254 54.627 54.840 0.068 0.000 1.026 102 L CB 0.514 42.610 42.059 0.061 0.000 1.314 102 L HN -0.045 nan 8.230 nan 0.000 0.489 103 V N 0.652 120.605 119.914 0.064 0.000 2.417 103 V HA 0.460 4.577 4.120 -0.005 0.000 0.291 103 V C 0.207 176.311 176.094 0.017 0.000 1.024 103 V CA -0.705 61.614 62.300 0.032 0.000 0.861 103 V CB 2.159 34.000 31.823 0.031 0.000 0.985 103 V HN 0.078 nan 8.190 nan 0.000 0.436 104 V N 0.836 120.730 119.914 -0.034 0.000 3.158 104 V HA 0.690 4.807 4.120 -0.005 0.000 0.315 104 V C -0.435 175.620 176.094 -0.065 0.000 1.148 104 V CA -0.891 61.394 62.300 -0.025 0.000 1.042 104 V CB 2.117 33.928 31.823 -0.019 0.000 1.101 104 V HN 0.712 nan 8.190 nan 0.000 0.448 105 D N 1.866 122.264 120.400 -0.003 0.000 2.352 105 D HA 0.255 4.893 4.640 -0.005 0.000 0.245 105 D C 0.592 176.864 176.300 -0.047 0.000 1.224 105 D CA -0.270 53.736 54.000 0.010 0.000 0.879 105 D CB 1.184 42.037 40.800 0.089 0.000 1.057 105 D HN 0.525 nan 8.370 nan 0.000 0.491 106 M N 2.774 122.285 119.600 -0.148 0.000 2.563 106 M HA -0.020 4.457 4.480 -0.005 0.000 0.231 106 M C 1.550 177.853 176.300 0.005 0.000 1.136 106 M CA 0.175 55.336 55.300 -0.232 0.000 1.026 106 M CB -0.605 31.792 32.600 -0.339 0.000 1.597 106 M HN 0.294 nan 8.290 nan 0.000 0.495 107 T N -0.118 114.480 114.554 0.074 0.000 2.597 107 T HA -0.251 4.096 4.350 -0.005 0.000 0.267 107 T C 1.692 176.496 174.700 0.173 0.000 1.053 107 T CA 2.301 64.468 62.100 0.111 0.000 1.165 107 T CB -0.477 68.460 68.868 0.115 0.000 0.863 107 T HN 0.467 nan 8.240 nan 0.000 0.427 108 H N 0.393 119.582 119.070 0.197 0.000 2.289 108 H HA -0.119 4.435 4.556 -0.005 0.000 0.296 108 H C 1.930 177.356 175.328 0.163 0.000 1.091 108 H CA 2.030 58.207 56.048 0.215 0.000 1.274 108 H CB -0.800 29.169 29.762 0.345 0.000 1.364 108 H HN 0.422 nan 8.280 nan 0.000 0.490 109 F N 0.418 120.293 119.950 -0.125 0.000 2.091 109 F HA -0.240 4.284 4.527 -0.005 0.000 0.299 109 F C 2.182 177.811 175.800 -0.285 0.000 1.103 109 F CA 1.602 59.384 58.000 -0.362 0.000 1.228 109 F CB -0.240 38.536 39.000 -0.373 0.000 0.984 109 F HN 0.170 nan 8.300 nan 0.000 0.477 110 I N 0.836 121.520 120.570 0.191 0.000 2.127 110 I HA -0.305 3.862 4.170 -0.005 0.000 0.241 110 I C 2.298 178.382 176.117 -0.055 0.000 1.075 110 I CA 1.830 63.190 61.300 0.099 0.000 1.334 110 I CB -1.596 36.444 38.000 0.067 0.000 1.040 110 I HN 0.321 nan 8.210 nan 0.000 0.405 111 E N 0.516 120.676 120.200 -0.067 0.000 2.118 111 E HA -0.177 4.170 4.350 -0.005 0.000 0.195 111 E C 2.349 178.854 176.600 -0.158 0.000 0.992 111 E CA 1.611 57.965 56.400 -0.077 0.000 0.804 111 E CB -0.098 29.595 29.700 -0.013 0.000 0.741 111 E HN 0.376 nan 8.360 nan 0.000 0.458 112 S N 1.110 116.619 115.700 -0.319 0.000 2.348 112 S HA -0.124 4.343 4.470 -0.005 0.000 0.221 112 S C 1.993 176.408 174.600 -0.308 0.000 1.033 112 S CA 0.673 58.655 58.200 -0.363 0.000 1.010 112 S CB -0.279 62.571 63.200 -0.584 0.000 0.891 112 S HN 0.236 nan 8.310 nan 0.000 0.442 113 L N 1.532 122.525 121.223 -0.384 0.000 2.081 113 L HA -0.198 4.139 4.340 -0.005 0.000 0.212 113 L C 2.312 179.089 176.870 -0.156 0.000 1.080 113 L CA 1.616 56.280 54.840 -0.294 0.000 0.754 113 L CB -0.315 41.579 42.059 -0.275 0.000 0.893 113 L HN 0.375 nan 8.230 nan 0.000 0.433 114 E N -0.417 119.715 120.200 -0.113 0.000 2.152 114 E HA -0.176 4.171 4.350 -0.005 0.000 0.192 114 E C 2.133 178.693 176.600 -0.067 0.000 0.983 114 E CA 0.853 57.220 56.400 -0.055 0.000 0.818 114 E CB -0.165 29.520 29.700 -0.024 0.000 0.758 114 E HN 0.642 nan 8.360 nan 0.000 0.467 115 A N 1.552 124.317 122.820 -0.091 0.000 2.131 115 A HA -0.154 4.164 4.320 -0.005 0.000 0.220 115 A C 1.988 179.509 177.584 -0.106 0.000 1.158 115 A CA 1.038 53.027 52.037 -0.081 0.000 0.665 115 A CB -0.570 18.384 19.000 -0.076 0.000 0.795 115 A HN 0.320 nan 8.150 nan 0.000 0.460 116 I N -5.244 115.240 120.570 -0.144 0.000 3.904 116 I HA 0.278 4.445 4.170 -0.005 0.000 0.333 116 I C -0.133 175.820 176.117 -0.273 0.000 1.361 116 I CA -0.975 60.223 61.300 -0.170 0.000 1.116 116 I CB -0.151 37.758 38.000 -0.152 0.000 1.028 116 I HN -0.044 nan 8.210 nan 0.000 0.398 117 K N 0.747 120.946 120.400 -0.335 0.000 3.419 117 K HA -0.130 4.187 4.320 -0.005 0.000 0.272 117 K C -1.944 174.057 176.600 -0.998 0.000 0.973 117 K CA 0.502 56.326 56.287 -0.772 0.000 0.749 117 K CB -1.786 30.210 32.500 -0.841 0.000 1.403 117 K HN 0.423 nan 8.250 nan 0.000 0.456 118 P HA -0.024 nan 4.420 nan 0.000 0.235 118 P C -0.902 175.789 177.300 -1.015 0.000 1.720 118 P CA 0.389 63.115 63.100 -0.625 0.000 1.003 118 P CB -0.866 30.762 31.700 -0.121 0.000 1.968 119 Y N -1.302 118.255 120.300 -1.237 0.000 2.558 119 Y HA 0.399 4.947 4.550 -0.004 0.000 0.333 119 Y C -0.119 175.426 175.900 -0.591 0.000 1.125 119 Y CA -2.079 55.477 58.100 -0.907 0.000 1.039 119 Y CB 0.467 38.706 38.460 -0.368 0.000 1.331 119 Y HN -0.264 nan 8.280 nan 0.000 0.456 120 I N 4.238 124.816 120.570 0.014 0.000 2.828 120 I HA -0.032 4.135 4.170 -0.005 0.000 0.292 120 I C 0.135 176.323 176.117 0.118 0.000 1.206 120 I CA 0.721 62.084 61.300 0.105 0.000 1.420 120 I CB -0.642 37.432 38.000 0.124 0.000 1.368 120 I HN 0.582 nan 8.210 nan 0.000 0.556 121 I N 4.197 124.808 120.570 0.068 0.000 2.603 121 I HA 0.376 4.544 4.170 -0.005 0.000 0.300 121 I C 1.083 177.270 176.117 0.118 0.000 1.017 121 I CA -0.614 60.745 61.300 0.098 0.000 1.098 121 I CB 1.855 39.879 38.000 0.039 0.000 1.279 121 I HN 0.759 nan 8.210 nan 0.000 0.437 122 G N 3.369 112.240 108.800 0.119 0.000 2.203 122 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.263 122 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.263 122 G C -0.032 174.989 174.900 0.201 0.000 1.012 122 G CA 0.056 45.238 45.100 0.136 0.000 0.749 122 G HN 0.671 nan 8.290 nan 0.000 0.512 123 N N 0.070 118.881 118.700 0.186 0.000 2.424 123 N HA 0.463 5.200 4.740 -0.005 0.000 0.271 123 N C 1.370 176.939 175.510 0.098 0.000 0.985 123 N CA 0.157 53.329 53.050 0.202 0.000 0.921 123 N CB 1.521 40.116 38.487 0.179 0.000 1.149 123 N HN 0.258 nan 8.380 nan 0.000 0.492 124 S N 2.548 118.288 115.700 0.067 0.000 2.528 124 S HA 0.078 4.546 4.470 -0.005 0.000 0.219 124 S C 0.963 175.583 174.600 0.033 0.000 0.985 124 S CA -0.188 58.034 58.200 0.037 0.000 0.914 124 S CB 0.231 63.441 63.200 0.018 0.000 0.776 124 S HN 0.581 nan 8.310 nan 0.000 0.526 125 R N 2.451 122.977 120.500 0.044 0.000 2.638 125 R HA 0.123 4.460 4.340 -0.005 0.000 0.268 125 R C -0.225 176.092 176.300 0.027 0.000 1.006 125 R CA 1.115 57.236 56.100 0.035 0.000 1.088 125 R CB 0.153 30.479 30.300 0.043 0.000 0.950 125 R HN 0.496 nan 8.270 nan 0.000 0.419 126 T N 0.327 114.893 114.554 0.020 0.000 2.908 126 T HA 0.472 4.819 4.350 -0.005 0.000 0.290 126 T C 1.157 175.865 174.700 0.014 0.000 1.034 126 T CA -0.432 61.677 62.100 0.015 0.000 1.010 126 T CB 1.904 70.778 68.868 0.010 0.000 1.068 126 T HN 0.593 nan 8.240 nan 0.000 0.481 127 A N 2.021 124.847 122.820 0.011 0.000 1.929 127 A HA -0.251 4.067 4.320 -0.005 0.000 0.221 127 A C 1.951 179.541 177.584 0.010 0.000 1.211 127 A CA 2.406 54.449 52.037 0.010 0.000 0.657 127 A CB -1.273 17.731 19.000 0.007 0.000 0.827 127 A HN 1.007 nan 8.150 nan 0.000 0.462 128 D N -0.468 119.937 120.400 0.008 0.000 2.311 128 D HA -0.205 4.432 4.640 -0.005 0.000 0.212 128 D C 1.571 177.875 176.300 0.008 0.000 0.972 128 D CA 1.326 55.331 54.000 0.007 0.000 0.887 128 D CB -0.548 40.255 40.800 0.005 0.000 0.915 128 D HN 0.745 nan 8.370 nan 0.000 0.497 129 Q N 0.466 120.272 119.800 0.011 0.000 2.424 129 Q HA 0.283 4.620 4.340 -0.005 0.000 0.204 129 Q C 1.041 177.049 176.000 0.013 0.000 0.933 129 Q CA 0.472 56.282 55.803 0.012 0.000 0.929 129 Q CB 0.666 29.413 28.738 0.014 0.000 1.037 129 Q HN 0.391 nan 8.270 nan 0.000 0.511 130 G N 1.203 110.011 108.800 0.014 0.000 2.592 130 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.684 130 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.684 130 G C -0.128 174.782 174.900 0.018 0.000 1.291 130 G CA -0.496 44.613 45.100 0.014 0.000 0.891 130 G HN 0.190 nan 8.290 nan 0.000 0.544 131 T N -0.679 113.886 114.554 0.019 0.000 2.849 131 T HA 0.530 4.878 4.350 -0.005 0.000 0.284 131 T C 0.859 175.574 174.700 0.026 0.000 1.004 131 T CA -0.046 62.067 62.100 0.023 0.000 1.021 131 T CB 0.829 69.710 68.868 0.023 0.000 1.013 131 T HN 0.740 nan 8.240 nan 0.000 0.527 132 N N 0.539 119.258 118.700 0.031 0.000 2.297 132 N HA 0.131 4.868 4.740 -0.005 0.000 0.232 132 N C -0.292 175.237 175.510 0.032 0.000 1.311 132 N CA -0.199 52.872 53.050 0.036 0.000 0.897 132 N CB 0.332 38.842 38.487 0.039 0.000 1.137 132 N HN 0.511 nan 8.380 nan 0.000 0.449 133 I N 1.214 121.803 120.570 0.033 0.000 2.339 133 I HA 0.209 4.376 4.170 -0.005 0.000 0.290 133 I C 0.183 176.318 176.117 0.031 0.000 0.994 133 I CA -0.053 61.263 61.300 0.027 0.000 1.191 133 I CB 0.973 38.987 38.000 0.024 0.000 1.343 133 I HN 0.477 nan 8.210 nan 0.000 0.458 134 Q N 5.020 124.837 119.800 0.027 0.000 2.263 134 Q HA 0.355 4.692 4.340 -0.005 0.000 0.262 134 Q C -0.595 175.412 176.000 0.011 0.000 0.984 134 Q CA -0.522 55.300 55.803 0.032 0.000 0.813 134 Q CB 2.172 30.945 28.738 0.058 0.000 1.299 134 Q HN 0.827 nan 8.270 nan 0.000 0.428 135 T N 0.760 115.316 114.554 0.003 0.000 2.828 135 T HA 0.354 4.701 4.350 -0.005 0.000 0.290 135 T C -1.946 172.728 174.700 -0.045 0.000 1.019 135 T CA -1.214 60.876 62.100 -0.018 0.000 1.031 135 T CB 0.790 69.650 68.868 -0.014 0.000 1.001 135 T HN 0.405 nan 8.240 nan 0.000 0.531 136 P HA -0.003 nan 4.420 nan 0.000 0.217 136 P C 1.749 178.986 177.300 -0.104 0.000 1.150 136 P CA 1.519 64.558 63.100 -0.102 0.000 0.832 136 P CB -0.361 31.284 31.700 -0.093 0.000 0.787 137 A N -0.174 122.606 122.820 -0.067 0.000 1.892 137 A HA -0.322 3.995 4.320 -0.005 0.000 0.218 137 A C 2.253 179.804 177.584 -0.055 0.000 1.188 137 A CA 2.007 54.011 52.037 -0.054 0.000 0.631 137 A CB -1.470 17.513 19.000 -0.029 0.000 0.822 137 A HN 0.220 nan 8.150 nan 0.000 0.447 138 Q N -1.672 118.105 119.800 -0.038 0.000 2.079 138 Q HA -0.093 4.245 4.340 -0.005 0.000 0.200 138 Q C 2.209 178.173 176.000 -0.061 0.000 0.974 138 Q CA 1.504 57.300 55.803 -0.011 0.000 0.840 138 Q CB -0.201 28.554 28.738 0.028 0.000 0.898 138 Q HN 0.786 nan 8.270 nan 0.000 0.430 139 M N 0.085 119.599 119.600 -0.145 0.000 2.159 139 M HA -0.128 4.349 4.480 -0.005 0.000 0.263 139 M C 2.022 178.007 176.300 -0.526 0.000 1.063 139 M CA 1.413 56.473 55.300 -0.400 0.000 1.110 139 M CB -0.070 32.341 32.600 -0.316 0.000 1.374 139 M HN 0.234 nan 8.290 nan 0.000 0.411 140 A N 0.088 122.736 122.820 -0.286 0.000 2.084 140 A HA -0.240 4.077 4.320 -0.005 0.000 0.221 140 A C 1.921 179.402 177.584 -0.172 0.000 1.161 140 A CA 1.971 53.882 52.037 -0.211 0.000 0.653 140 A CB -0.617 18.303 19.000 -0.134 0.000 0.802 140 A HN 0.480 nan 8.150 nan 0.000 0.457 141 K N -0.779 119.536 120.400 -0.142 0.000 2.057 141 K HA -0.169 4.149 4.320 -0.005 0.000 0.207 141 K C 1.499 178.138 176.600 0.065 0.000 1.049 141 K CA 2.223 58.505 56.287 -0.009 0.000 0.931 141 K CB -0.389 32.146 32.500 0.059 0.000 0.714 141 K HN 0.806 nan 8.250 nan 0.000 0.440 142 Y N -4.018 116.312 120.300 0.049 0.000 2.430 142 Y HA 0.302 4.849 4.550 -0.004 0.000 0.254 142 Y C 1.909 177.840 175.900 0.052 0.000 1.088 142 Y CA -0.165 57.996 58.100 0.102 0.000 1.267 142 Y CB -0.740 37.717 38.460 -0.006 0.000 1.204 142 Y HN 0.104 nan 8.280 nan 0.000 0.515 143 H N 1.720 120.411 119.070 -0.632 0.000 2.268 143 H HA -0.346 4.208 4.556 -0.005 0.000 0.288 143 H C 2.010 177.231 175.328 -0.180 0.000 1.088 143 H CA 2.805 58.630 56.048 -0.372 0.000 1.182 143 H CB -0.229 29.306 29.762 -0.378 0.000 1.348 143 H HN 0.604 nan 8.280 nan 0.000 0.499 144 Q N -0.095 119.480 119.800 -0.376 0.000 2.217 144 Q HA -0.189 4.148 4.340 -0.005 0.000 0.209 144 Q C 1.684 177.487 176.000 -0.329 0.000 0.988 144 Q CA 1.938 57.471 55.803 -0.450 0.000 0.878 144 Q CB -0.198 28.196 28.738 -0.572 0.000 0.909 144 Q HN 0.425 nan 8.270 nan 0.000 0.424 145 F N 0.004 119.945 119.950 -0.015 0.000 2.804 145 F HA 0.072 4.596 4.527 -0.005 0.000 0.303 145 F C 1.959 177.758 175.800 -0.002 0.000 1.154 145 F CA 0.683 58.693 58.000 0.018 0.000 1.401 145 F CB 0.080 39.127 39.000 0.078 0.000 1.106 145 F HN 0.144 nan 8.300 nan 0.000 0.568 146 S N -1.672 114.078 115.700 0.083 0.000 2.524 146 S HA 0.196 4.663 4.470 -0.005 0.000 0.215 146 S C 1.881 176.474 174.600 -0.011 0.000 0.986 146 S CA 0.271 58.497 58.200 0.044 0.000 0.911 146 S CB -0.158 63.084 63.200 0.069 0.000 0.805 146 S HN 0.234 nan 8.310 nan 0.000 0.501 147 G N 0.951 109.718 108.800 -0.055 0.000 3.279 147 G HA2 0.154 4.111 3.960 -0.005 0.000 0.230 147 G HA3 0.154 4.111 3.960 -0.005 0.000 0.230 147 G C 0.276 175.183 174.900 0.011 0.000 1.230 147 G CA -0.259 44.813 45.100 -0.047 0.000 0.891 147 G HN 0.577 nan 8.290 nan 0.000 0.518 148 C N 1.657 120.985 119.300 0.046 0.000 2.555 148 C HA 0.401 4.859 4.460 -0.005 0.000 0.385 148 C C 1.842 176.868 174.990 0.062 0.000 1.296 148 C CA -1.065 57.994 59.018 0.068 0.000 1.757 148 C CB -1.148 26.654 27.740 0.103 0.000 2.445 148 C HN 0.559 nan 8.230 nan 0.000 0.571 149 I N 2.890 123.485 120.570 0.043 0.000 3.806 149 I HA 0.256 4.423 4.170 -0.005 0.000 0.321 149 I C 0.559 176.677 176.117 0.002 0.000 1.315 149 I CA 0.034 61.346 61.300 0.020 0.000 1.148 149 I CB -0.746 37.255 38.000 0.001 0.000 1.028 149 I HN 0.715 nan 8.210 nan 0.000 0.415 150 N N 1.084 119.816 118.700 0.053 0.000 2.710 150 N HA -0.237 4.501 4.740 -0.005 0.000 0.249 150 N C 1.293 176.642 175.510 -0.269 0.000 1.059 150 N CA 1.245 54.305 53.050 0.015 0.000 0.720 150 N CB -2.135 36.376 38.487 0.039 0.000 0.983 150 N HN 0.891 nan 8.380 nan 0.000 0.544 151 C N -3.269 115.939 119.300 -0.153 0.000 2.450 151 C HA 0.378 4.835 4.460 -0.005 0.000 0.279 151 C C 2.068 176.898 174.990 -0.266 0.000 1.335 151 C CA 0.920 59.825 59.018 -0.188 0.000 1.749 151 C CB -0.753 26.936 27.740 -0.084 0.000 1.963 151 C HN 0.964 nan 8.230 nan 0.000 0.501 152 G N 0.767 109.448 108.800 -0.198 0.000 2.176 152 G HA2 -0.219 3.739 3.960 -0.005 0.000 0.232 152 G HA3 -0.219 3.739 3.960 -0.005 0.000 0.232 152 G C 0.582 175.605 174.900 0.204 0.000 0.986 152 G CA 0.374 45.424 45.100 -0.083 0.000 0.643 152 G HN 0.567 nan 8.290 nan 0.000 0.522 153 L N 0.647 121.942 121.223 0.121 0.000 2.201 153 L HA -0.097 4.240 4.340 -0.005 0.000 0.212 153 L C 3.220 180.173 176.870 0.138 0.000 1.105 153 L CA 1.914 56.822 54.840 0.113 0.000 0.775 153 L CB -0.854 41.217 42.059 0.019 0.000 0.913 153 L HN 0.733 nan 8.230 nan 0.000 0.440 154 C N -2.783 116.629 119.300 0.187 0.000 2.464 154 C HA -0.080 4.377 4.460 -0.005 0.000 0.278 154 C C 2.469 177.552 174.990 0.155 0.000 1.375 154 C CA -0.396 58.694 59.018 0.120 0.000 1.761 154 C CB -1.404 26.380 27.740 0.073 0.000 1.944 154 C HN 0.381 nan 8.230 nan 0.000 0.509 155 Y N 2.192 122.555 120.300 0.105 0.000 2.373 155 Y HA 0.165 4.713 4.550 -0.004 0.000 0.293 155 Y C 2.775 178.782 175.900 0.179 0.000 1.129 155 Y CA 1.167 59.287 58.100 0.033 0.000 1.226 155 Y CB -0.702 37.698 38.460 -0.100 0.000 1.000 155 Y HN 0.359 nan 8.280 nan 0.000 0.549 156 A N -0.653 122.381 122.820 0.357 0.000 2.119 156 A HA 0.166 4.484 4.320 -0.005 0.000 0.216 156 A C 2.266 179.990 177.584 0.234 0.000 1.152 156 A CA 1.168 53.370 52.037 0.276 0.000 0.708 156 A CB -0.700 18.463 19.000 0.271 0.000 0.805 156 A HN 0.321 nan 8.150 nan 0.000 0.460 157 A N -1.568 121.376 122.820 0.206 0.000 2.030 157 A HA 0.123 4.441 4.320 -0.005 0.000 0.215 157 A C 1.254 179.045 177.584 0.346 0.000 1.164 157 A CA 0.658 52.854 52.037 0.266 0.000 0.697 157 A CB -0.806 18.161 19.000 -0.056 0.000 0.827 157 A HN 0.560 nan 8.150 nan 0.000 0.457 158 C N 2.524 121.967 119.300 0.238 0.000 2.555 158 C HA 0.368 4.826 4.460 -0.005 0.000 0.385 158 C C -0.368 174.753 174.990 0.219 0.000 1.296 158 C CA -1.298 57.853 59.018 0.222 0.000 1.757 158 C CB 0.400 28.256 27.740 0.194 0.000 2.445 158 C HN 0.462 nan 8.230 nan 0.000 0.571 159 P HA -0.135 nan 4.420 nan 0.000 0.217 159 P C 1.274 178.613 177.300 0.065 0.000 1.151 159 P CA 1.447 64.599 63.100 0.086 0.000 0.828 159 P CB 0.093 31.820 31.700 0.044 0.000 0.788 160 Q N -0.711 119.116 119.800 0.045 0.000 2.112 160 Q HA -0.178 4.160 4.340 -0.005 0.000 0.206 160 Q C 2.080 178.138 176.000 0.097 0.000 0.987 160 Q CA 1.254 57.031 55.803 -0.042 0.000 0.858 160 Q CB -1.426 27.151 28.738 -0.269 0.000 0.905 160 Q HN 0.273 nan 8.270 nan 0.000 0.420 161 F N 0.794 120.815 119.950 0.117 0.000 2.102 161 F HA -0.063 4.461 4.527 -0.005 0.000 0.298 161 F C 2.128 177.967 175.800 0.064 0.000 1.105 161 F CA 1.676 59.808 58.000 0.220 0.000 1.239 161 F CB -0.824 38.292 39.000 0.194 0.000 0.991 161 F HN 0.119 nan 8.300 nan 0.000 0.474 162 G N 0.260 109.034 108.800 -0.044 0.000 2.479 162 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.220 162 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.220 162 G C 1.657 176.458 174.900 -0.164 0.000 1.115 162 G CA 1.142 46.127 45.100 -0.191 0.000 0.757 162 G HN 0.464 nan 8.290 nan 0.000 0.560 163 L N -0.813 120.356 121.223 -0.090 0.000 2.463 163 L HA 0.257 4.595 4.340 -0.005 0.000 0.219 163 L C 0.624 177.450 176.870 -0.073 0.000 1.088 163 L CA 0.046 54.841 54.840 -0.075 0.000 0.849 163 L CB 0.338 42.368 42.059 -0.048 0.000 1.012 163 L HN 0.113 nan 8.230 nan 0.000 0.468 164 N N -0.155 118.514 118.700 -0.052 0.000 2.690 164 N HA 0.211 4.949 4.740 -0.005 0.000 0.255 164 N C -2.294 173.235 175.510 0.031 0.000 1.195 164 N CA -1.750 51.300 53.050 0.001 0.000 0.790 164 N CB 1.374 39.890 38.487 0.049 0.000 1.216 164 N HN -0.248 nan 8.380 nan 0.000 0.528 165 P HA -0.042 nan 4.420 nan 0.000 0.226 165 P C 0.519 177.750 177.300 -0.114 0.000 1.146 165 P CA 0.913 63.821 63.100 -0.320 0.000 0.773 165 P CB 0.435 31.921 31.700 -0.357 0.000 0.772 166 E N -1.792 118.443 120.200 0.059 0.000 2.479 166 E HA 0.033 4.380 4.350 -0.005 0.000 0.193 166 E C 0.274 177.082 176.600 0.347 0.000 1.049 166 E CA -0.241 56.245 56.400 0.144 0.000 0.870 166 E CB -0.328 29.439 29.700 0.112 0.000 0.944 166 E HN 0.233 nan 8.360 nan 0.000 0.492 167 F N 2.760 122.864 119.950 0.255 0.000 2.533 167 F HA 0.010 4.535 4.527 -0.004 0.000 0.378 167 F C 1.591 177.562 175.800 0.284 0.000 1.070 167 F CA -0.884 57.257 58.000 0.235 0.000 1.172 167 F CB 0.159 39.301 39.000 0.237 0.000 1.085 167 F HN -0.095 nan 8.300 nan 0.000 0.552 168 I N 3.585 124.126 120.570 -0.048 0.000 2.530 168 I HA 0.095 4.263 4.170 -0.005 0.000 0.257 168 I C 1.017 176.746 176.117 -0.647 0.000 1.179 168 I CA 0.844 61.994 61.300 -0.251 0.000 1.440 168 I CB -1.323 36.556 38.000 -0.202 0.000 1.087 168 I HN 0.825 nan 8.210 nan 0.000 0.440 169 G N 1.353 109.164 108.800 -1.648 0.000 2.690 169 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.686 169 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.686 169 G C -1.874 172.390 174.900 -1.060 0.000 1.277 169 G CA -0.340 43.677 45.100 -1.806 0.000 0.799 169 G HN 0.120 nan 8.290 nan 0.000 0.613 170 P HA -0.213 nan 4.420 nan 0.000 0.211 170 P C 2.216 179.364 177.300 -0.255 0.000 1.181 170 P CA 3.165 66.019 63.100 -0.409 0.000 0.929 170 P CB -0.294 31.225 31.700 -0.301 0.000 0.789 171 A N 0.617 123.386 122.820 -0.084 0.000 1.884 171 A HA -0.231 4.086 4.320 -0.005 0.000 0.219 171 A C 2.587 180.104 177.584 -0.111 0.000 1.197 171 A CA 3.244 55.307 52.037 0.044 0.000 0.637 171 A CB -1.772 17.417 19.000 0.314 0.000 0.827 171 A HN 0.287 nan 8.150 nan 0.000 0.450 172 A N -0.219 122.465 122.820 -0.227 0.000 1.873 172 A HA -0.183 4.134 4.320 -0.005 0.000 0.218 172 A C 2.173 179.632 177.584 -0.209 0.000 1.193 172 A CA 1.835 53.701 52.037 -0.285 0.000 0.629 172 A CB -0.734 18.055 19.000 -0.352 0.000 0.826 172 A HN 0.551 nan 8.150 nan 0.000 0.447 173 I N -0.713 119.717 120.570 -0.234 0.000 2.226 173 I HA -0.222 3.946 4.170 -0.005 0.000 0.245 173 I C 2.598 178.616 176.117 -0.166 0.000 1.100 173 I CA 1.733 62.912 61.300 -0.202 0.000 1.374 173 I CB -0.736 37.122 38.000 -0.237 0.000 1.057 173 I HN 0.274 nan 8.210 nan 0.000 0.413 174 T N 1.278 115.731 114.554 -0.168 0.000 2.720 174 T HA -0.199 4.149 4.350 -0.005 0.000 0.268 174 T C 1.878 176.547 174.700 -0.052 0.000 1.037 174 T CA 1.335 63.343 62.100 -0.152 0.000 1.144 174 T CB -0.335 68.485 68.868 -0.080 0.000 0.864 174 T HN 0.128 nan 8.240 nan 0.000 0.444 175 L N 1.219 122.429 121.223 -0.022 0.000 1.989 175 L HA -0.018 4.319 4.340 -0.005 0.000 0.211 175 L C 2.701 179.613 176.870 0.070 0.000 1.071 175 L CA 1.978 56.843 54.840 0.041 0.000 0.749 175 L CB -1.121 40.955 42.059 0.028 0.000 0.890 175 L HN 0.251 nan 8.230 nan 0.000 0.431 176 A N -1.554 121.268 122.820 0.003 0.000 1.883 176 A HA -0.343 3.974 4.320 -0.005 0.000 0.217 176 A C 2.282 179.884 177.584 0.031 0.000 1.186 176 A CA 2.024 54.063 52.037 0.003 0.000 0.624 176 A CB -1.100 17.865 19.000 -0.059 0.000 0.822 176 A HN 0.674 nan 8.150 nan 0.000 0.444 177 H N 0.047 119.037 119.070 -0.132 0.000 2.289 177 H HA -0.191 4.362 4.556 -0.005 0.000 0.296 177 H C 2.239 177.508 175.328 -0.098 0.000 1.091 177 H CA 2.268 58.215 56.048 -0.169 0.000 1.274 177 H CB -0.211 29.342 29.762 -0.348 0.000 1.364 177 H HN 0.392 nan 8.280 nan 0.000 0.490 178 R N -0.199 120.252 120.500 -0.082 0.000 2.119 178 R HA -0.229 4.109 4.340 -0.005 0.000 0.246 178 R C 1.703 177.795 176.300 -0.345 0.000 1.146 178 R CA 2.154 58.181 56.100 -0.121 0.000 0.962 178 R CB -0.937 29.315 30.300 -0.080 0.000 0.863 178 R HN 0.477 nan 8.270 nan 0.000 0.442 179 Y N 0.717 120.902 120.300 -0.191 0.000 2.269 179 Y HA 0.005 4.553 4.550 -0.004 0.000 0.294 179 Y C 2.328 178.097 175.900 -0.218 0.000 1.120 179 Y CA 1.237 59.196 58.100 -0.234 0.000 1.159 179 Y CB -0.302 38.039 38.460 -0.199 0.000 1.024 179 Y HN 0.153 nan 8.280 nan 0.000 0.532 180 N N 0.226 118.899 118.700 -0.046 0.000 2.205 180 N HA -0.157 4.580 4.740 -0.005 0.000 0.186 180 N C 1.283 176.717 175.510 -0.126 0.000 1.015 180 N CA 1.305 54.309 53.050 -0.076 0.000 0.862 180 N CB -0.178 38.274 38.487 -0.059 0.000 0.986 180 N HN 0.396 nan 8.380 nan 0.000 0.429 181 E N 0.371 120.447 120.200 -0.206 0.000 2.478 181 E HA -0.021 4.327 4.350 -0.005 0.000 0.194 181 E C -0.206 176.386 176.600 -0.013 0.000 1.045 181 E CA 0.052 56.380 56.400 -0.121 0.000 0.868 181 E CB -0.073 29.534 29.700 -0.154 0.000 0.885 181 E HN 0.269 nan 8.360 nan 0.000 0.505 182 D N 1.103 121.380 120.400 -0.205 0.000 2.325 182 D HA -0.014 4.623 4.640 -0.005 0.000 0.251 182 D C 1.175 177.398 176.300 -0.128 0.000 1.196 182 D CA -0.004 53.816 54.000 -0.300 0.000 0.866 182 D CB 1.032 41.394 40.800 -0.730 0.000 1.101 182 D HN -0.099 nan 8.370 nan 0.000 0.476 183 S N 3.887 119.585 115.700 -0.004 0.000 2.528 183 S HA -0.167 4.300 4.470 -0.005 0.000 0.244 183 S C 1.430 175.966 174.600 -0.106 0.000 0.982 183 S CA 0.743 58.931 58.200 -0.021 0.000 0.953 183 S CB -0.036 63.190 63.200 0.042 0.000 0.754 183 S HN 0.530 nan 8.310 nan 0.000 0.529 184 R N 0.527 120.938 120.500 -0.147 0.000 2.265 184 R HA 0.277 4.615 4.340 -0.005 0.000 0.194 184 R C 0.220 176.288 176.300 -0.386 0.000 0.931 184 R CA 0.495 56.484 56.100 -0.184 0.000 1.032 184 R CB -0.004 30.251 30.300 -0.075 0.000 0.980 184 R HN 0.557 nan 8.270 nan 0.000 0.497 185 D N -0.465 119.720 120.400 -0.358 0.000 2.264 185 D HA 0.055 4.692 4.640 -0.005 0.000 0.249 185 D C -0.503 175.486 176.300 -0.519 0.000 1.070 185 D CA -0.222 53.591 54.000 -0.313 0.000 0.912 185 D CB 0.702 41.452 40.800 -0.082 0.000 1.193 185 D HN 0.126 nan 8.370 nan 0.000 0.427 186 H N 1.206 120.287 119.070 0.019 0.000 2.779 186 H HA 0.411 4.964 4.556 -0.005 0.000 0.230 186 H C 0.199 175.529 175.328 0.003 0.000 1.365 186 H CA -0.571 55.483 56.048 0.011 0.000 1.086 186 H CB 1.477 31.248 29.762 0.014 0.000 2.038 186 H HN 0.416 nan 8.280 nan 0.000 0.558 187 G N 0.404 109.236 108.800 0.054 0.000 4.552 187 G HA2 -0.013 3.945 3.960 -0.005 0.000 0.281 187 G HA3 -0.013 3.945 3.960 -0.005 0.000 0.281 187 G C 1.027 175.915 174.900 -0.020 0.000 1.037 187 G CA -0.363 44.745 45.100 0.013 0.000 0.806 187 G HN 0.239 nan 8.290 nan 0.000 0.495 188 K N 1.640 122.041 120.400 0.001 0.000 2.032 188 K HA -0.156 4.161 4.320 -0.005 0.000 0.209 188 K C 2.543 179.139 176.600 -0.007 0.000 1.048 188 K CA 1.773 58.057 56.287 -0.006 0.000 0.927 188 K CB -0.032 32.477 32.500 0.013 0.000 0.712 188 K HN 0.395 nan 8.250 nan 0.000 0.441 189 K N -0.012 120.391 120.400 0.005 0.000 2.211 189 K HA -0.143 4.174 4.320 -0.005 0.000 0.204 189 K C 1.328 177.922 176.600 -0.009 0.000 1.047 189 K CA 1.322 57.611 56.287 0.005 0.000 0.935 189 K CB -0.078 32.429 32.500 0.012 0.000 0.728 189 K HN 0.133 nan 8.250 nan 0.000 0.452 190 E N 1.259 121.444 120.200 -0.025 0.000 2.268 190 E HA -0.105 4.243 4.350 -0.005 0.000 0.195 190 E C 1.803 178.364 176.600 -0.065 0.000 0.995 190 E CA 0.890 57.264 56.400 -0.044 0.000 0.836 190 E CB 0.009 29.670 29.700 -0.066 0.000 0.763 190 E HN 0.514 nan 8.360 nan 0.000 0.491 191 R N -0.596 119.864 120.500 -0.066 0.000 2.254 191 R HA 0.206 4.544 4.340 -0.005 0.000 0.193 191 R C 2.132 178.410 176.300 -0.037 0.000 0.929 191 R CA -0.064 55.992 56.100 -0.073 0.000 1.038 191 R CB -0.029 30.215 30.300 -0.093 0.000 1.009 191 R HN 0.062 nan 8.270 nan 0.000 0.512 192 M N 1.482 121.075 119.600 -0.011 0.000 2.082 192 M HA -0.131 4.347 4.480 -0.005 0.000 0.258 192 M C 2.492 178.811 176.300 0.032 0.000 1.069 192 M CA 1.863 57.173 55.300 0.017 0.000 1.102 192 M CB -1.304 31.317 32.600 0.035 0.000 1.336 192 M HN 0.173 nan 8.290 nan 0.000 0.404 193 A N 0.340 123.176 122.820 0.027 0.000 1.882 193 A HA -0.279 4.038 4.320 -0.005 0.000 0.220 193 A C 2.135 179.747 177.584 0.046 0.000 1.253 193 A CA 2.215 54.275 52.037 0.039 0.000 0.664 193 A CB -0.982 18.031 19.000 0.022 0.000 0.838 193 A HN 0.578 nan 8.150 nan 0.000 0.460 194 Q N -0.611 119.201 119.800 0.019 0.000 2.135 194 Q HA -0.122 4.215 4.340 -0.005 0.000 0.204 194 Q C 2.230 178.244 176.000 0.023 0.000 0.981 194 Q CA 1.456 57.269 55.803 0.017 0.000 0.856 194 Q CB -0.464 28.262 28.738 -0.021 0.000 0.902 194 Q HN 0.772 nan 8.270 nan 0.000 0.425 195 L N 0.845 122.071 121.223 0.005 0.000 2.156 195 L HA -0.144 4.193 4.340 -0.005 0.000 0.208 195 L C 1.777 178.670 176.870 0.037 0.000 1.095 195 L CA 0.686 55.514 54.840 -0.021 0.000 0.770 195 L CB -0.366 41.662 42.059 -0.052 0.000 0.914 195 L HN 0.193 nan 8.230 nan 0.000 0.439 196 N N -0.437 118.341 118.700 0.130 0.000 2.396 196 N HA -0.074 4.663 4.740 -0.005 0.000 0.180 196 N C 1.095 176.802 175.510 0.328 0.000 1.028 196 N CA 0.323 53.544 53.050 0.285 0.000 0.893 196 N CB -0.150 38.482 38.487 0.241 0.000 0.967 196 N HN 0.143 nan 8.380 nan 0.000 0.440 197 S N 0.671 116.496 115.700 0.208 0.000 2.549 197 S HA -0.126 4.341 4.470 -0.005 0.000 0.278 197 S C 1.431 176.184 174.600 0.254 0.000 1.344 197 S CA -0.125 58.189 58.200 0.190 0.000 1.025 197 S CB 0.969 64.252 63.200 0.138 0.000 0.851 197 S HN 0.176 nan 8.310 nan 0.000 0.530 198 Q N 2.022 121.939 119.800 0.194 0.000 2.119 198 Q HA -0.004 4.333 4.340 -0.005 0.000 0.201 198 Q C 1.316 177.437 176.000 0.201 0.000 0.972 198 Q CA 1.880 57.796 55.803 0.190 0.000 0.847 198 Q CB -0.275 28.529 28.738 0.110 0.000 0.903 198 Q HN 0.754 nan 8.270 nan 0.000 0.433 199 N N 0.058 118.875 118.700 0.196 0.000 2.521 199 N HA 0.035 4.772 4.740 -0.005 0.000 0.188 199 N C 0.418 176.125 175.510 0.328 0.000 1.146 199 N CA 0.763 53.968 53.050 0.258 0.000 0.893 199 N CB 0.149 38.768 38.487 0.219 0.000 0.975 199 N HN 0.327 nan 8.380 nan 0.000 0.451 200 G N 0.084 109.029 108.800 0.241 0.000 2.975 200 G HA2 0.152 4.109 3.960 -0.005 0.000 0.159 200 G HA3 0.152 4.109 3.960 -0.005 0.000 0.159 200 G C 1.374 176.350 174.900 0.128 0.000 1.525 200 G CA 0.288 45.482 45.100 0.157 0.000 1.075 200 G HN 0.050 nan 8.290 nan 0.000 0.574 201 V N -2.673 117.152 119.914 -0.148 0.000 2.469 201 V HA -0.136 3.982 4.120 -0.005 0.000 0.251 201 V C 2.199 178.061 176.094 -0.387 0.000 1.064 201 V CA 1.785 63.872 62.300 -0.354 0.000 1.066 201 V CB -1.118 30.282 31.823 -0.705 0.000 0.667 201 V HN 0.626 nan 8.190 nan 0.000 0.461 202 W N 0.231 121.532 121.300 0.001 0.000 2.721 202 W HA 0.100 4.757 4.660 -0.005 0.000 0.245 202 W C 2.770 179.229 176.519 -0.100 0.000 1.276 202 W CA 0.690 58.009 57.345 -0.043 0.000 1.342 202 W CB -0.311 29.133 29.460 -0.026 0.000 1.135 202 W HN 0.181 nan 8.180 nan 0.000 0.654 203 S N -0.679 115.023 115.700 0.003 0.000 2.527 203 S HA -0.052 4.415 4.470 -0.005 0.000 0.222 203 S C 0.795 175.099 174.600 -0.493 0.000 0.985 203 S CA 0.033 58.072 58.200 -0.269 0.000 0.921 203 S CB -0.356 62.587 63.200 -0.428 0.000 0.772 203 S HN 0.210 nan 8.310 nan 0.000 0.529 204 C N 3.187 122.271 119.300 -0.361 0.000 2.325 204 C HA 0.593 5.051 4.460 -0.005 0.000 0.347 204 C C 1.563 176.500 174.990 -0.088 0.000 1.263 204 C CA -0.199 58.656 59.018 -0.271 0.000 1.806 204 C CB 0.017 27.657 27.740 -0.167 0.000 2.405 204 C HN 0.512 nan 8.230 nan 0.000 0.537 205 T N 2.738 117.267 114.554 -0.041 0.000 3.243 205 T HA 0.225 4.572 4.350 -0.005 0.000 0.264 205 T C 0.471 175.274 174.700 0.172 0.000 1.000 205 T CA -0.332 61.801 62.100 0.055 0.000 0.901 205 T CB -0.836 68.048 68.868 0.027 0.000 1.083 205 T HN 1.102 nan 8.240 nan 0.000 0.559 206 F N 0.677 120.611 119.950 -0.028 0.000 2.866 206 F HA -0.289 4.236 4.527 -0.004 0.000 0.254 206 F C 0.624 176.428 175.800 0.006 0.000 1.009 206 F CA -0.499 57.496 58.000 -0.009 0.000 0.907 206 F CB -1.147 37.850 39.000 -0.005 0.000 0.859 206 F HN 0.179 nan 8.300 nan 0.000 0.842 207 V N 0.831 120.915 119.914 0.284 0.000 2.591 207 V HA -0.087 4.030 4.120 -0.005 0.000 0.249 207 V C 2.108 178.357 176.094 0.259 0.000 1.053 207 V CA 2.080 64.495 62.300 0.190 0.000 1.068 207 V CB -0.372 31.525 31.823 0.123 0.000 0.689 207 V HN 1.096 nan 8.190 nan 0.000 0.462 208 G N -1.318 107.696 108.800 0.356 0.000 2.179 208 G HA2 -0.426 3.531 3.960 -0.005 0.000 0.260 208 G HA3 -0.426 3.531 3.960 -0.005 0.000 0.260 208 G C 0.791 175.872 174.900 0.302 0.000 0.977 208 G CA 0.675 45.991 45.100 0.361 0.000 0.641 208 G HN 0.441 nan 8.290 nan 0.000 0.533 209 Y N 1.555 121.919 120.300 0.108 0.000 2.274 209 Y HA -0.182 4.365 4.550 -0.004 0.000 0.290 209 Y C 3.102 179.047 175.900 0.074 0.000 1.145 209 Y CA 1.907 60.057 58.100 0.082 0.000 1.203 209 Y CB -0.885 37.618 38.460 0.073 0.000 0.984 209 Y HN 0.825 nan 8.280 nan 0.000 0.533 210 C N -1.806 117.557 119.300 0.104 0.000 2.388 210 C HA -0.209 4.249 4.460 -0.005 0.000 0.277 210 C C 2.811 177.782 174.990 -0.032 0.000 1.210 210 C CA 1.353 60.366 59.018 -0.009 0.000 1.743 210 C CB -1.519 26.223 27.740 0.004 0.000 2.047 210 C HN 0.472 nan 8.230 nan 0.000 0.458 211 S N 0.623 116.341 115.700 0.030 0.000 2.400 211 S HA -0.158 4.309 4.470 -0.005 0.000 0.232 211 S C 1.971 176.579 174.600 0.015 0.000 1.025 211 S CA 1.497 59.721 58.200 0.040 0.000 0.993 211 S CB -0.526 62.732 63.200 0.095 0.000 0.808 211 S HN 0.627 nan 8.310 nan 0.000 0.478 212 E N 0.857 121.069 120.200 0.021 0.000 2.118 212 E HA -0.120 4.228 4.350 -0.005 0.000 0.195 212 E C 2.188 178.728 176.600 -0.100 0.000 0.992 212 E CA 1.461 57.867 56.400 0.009 0.000 0.804 212 E CB -0.160 29.604 29.700 0.106 0.000 0.741 212 E HN 0.584 nan 8.360 nan 0.000 0.458 213 V N -1.656 118.131 119.914 -0.211 0.000 3.307 213 V HA 0.135 4.252 4.120 -0.005 0.000 0.253 213 V C 1.533 177.532 176.094 -0.159 0.000 1.149 213 V CA -0.203 61.970 62.300 -0.211 0.000 1.112 213 V CB -0.749 30.885 31.823 -0.315 0.000 0.777 213 V HN 0.113 nan 8.190 nan 0.000 0.464 214 C N 5.360 124.577 119.300 -0.138 0.000 2.255 214 C HA 0.105 4.562 4.460 -0.005 0.000 0.401 214 C C 0.207 175.053 174.990 -0.239 0.000 1.529 214 C CA 0.075 59.014 59.018 -0.132 0.000 1.418 214 C CB -0.111 27.574 27.740 -0.092 0.000 2.522 214 C HN 0.594 nan 8.230 nan 0.000 0.616 215 P HA -0.038 nan 4.420 nan 0.000 0.239 215 P C 0.323 177.522 177.300 -0.168 0.000 1.184 215 P CA 1.317 64.318 63.100 -0.166 0.000 0.760 215 P CB 0.026 31.683 31.700 -0.071 0.000 0.884 216 K N -0.689 119.615 120.400 -0.160 0.000 2.676 216 K HA 0.116 4.433 4.320 -0.005 0.000 0.205 216 K C -0.341 176.273 176.600 0.022 0.000 1.084 216 K CA -0.573 55.698 56.287 -0.027 0.000 1.057 216 K CB -0.424 32.079 32.500 0.006 0.000 0.791 216 K HN 0.180 nan 8.250 nan 0.000 0.484 217 H N -0.113 118.962 119.070 0.009 0.000 2.284 217 H HA -0.145 4.408 4.556 -0.004 0.000 0.322 217 H C 1.152 176.475 175.328 -0.008 0.000 0.973 217 H CA 0.272 56.324 56.048 0.005 0.000 1.076 217 H CB -1.845 27.915 29.762 -0.002 0.000 1.596 217 H HN -0.016 nan 8.280 nan 0.000 0.361 218 V N -0.310 119.644 119.914 0.066 0.000 2.725 218 V HA -0.093 4.024 4.120 -0.005 0.000 0.247 218 V C 1.434 177.625 176.094 0.161 0.000 1.058 218 V CA 1.106 63.458 62.300 0.087 0.000 1.080 218 V CB -0.073 31.820 31.823 0.117 0.000 0.713 218 V HN 0.903 nan 8.190 nan 0.000 0.465 219 D N -0.566 119.919 120.400 0.141 0.000 2.737 219 D HA -0.134 4.504 4.640 -0.005 0.000 0.243 219 D C -0.897 175.524 176.300 0.201 0.000 1.109 219 D CA 0.845 54.946 54.000 0.168 0.000 0.702 219 D CB -0.583 40.325 40.800 0.180 0.000 1.068 219 D HN 0.347 nan 8.370 nan 0.000 0.432 220 P HA -0.284 nan 4.420 nan 0.000 0.216 220 P C 1.481 178.727 177.300 -0.090 0.000 1.154 220 P CA 2.307 65.413 63.100 0.010 0.000 0.865 220 P CB -0.142 31.545 31.700 -0.021 0.000 0.789 221 A N 1.112 123.886 122.820 -0.076 0.000 1.896 221 A HA -0.237 4.080 4.320 -0.005 0.000 0.220 221 A C 2.613 180.011 177.584 -0.311 0.000 1.206 221 A CA 3.082 54.983 52.037 -0.227 0.000 0.647 221 A CB -1.738 17.185 19.000 -0.127 0.000 0.828 221 A HN 0.289 nan 8.150 nan 0.000 0.455 222 A N -0.699 122.063 122.820 -0.096 0.000 1.978 222 A HA 0.144 4.461 4.320 -0.005 0.000 0.220 222 A C 2.445 179.912 177.584 -0.194 0.000 1.170 222 A CA 2.182 54.197 52.037 -0.036 0.000 0.636 222 A CB -0.875 18.245 19.000 0.200 0.000 0.810 222 A HN 1.179 nan 8.150 nan 0.000 0.448 223 A N -0.139 122.460 122.820 -0.369 0.000 1.929 223 A HA 0.023 4.341 4.320 -0.005 0.000 0.216 223 A C 2.068 179.197 177.584 -0.757 0.000 1.176 223 A CA 1.330 52.851 52.037 -0.861 0.000 0.628 223 A CB -0.493 17.938 19.000 -0.949 0.000 0.816 223 A HN 0.493 nan 8.150 nan 0.000 0.444 224 I N -0.698 119.565 120.570 -0.511 0.000 2.252 224 I HA -0.228 3.939 4.170 -0.005 0.000 0.245 224 I C 2.675 178.513 176.117 -0.466 0.000 1.102 224 I CA 0.920 61.946 61.300 -0.456 0.000 1.385 224 I CB -0.343 37.438 38.000 -0.365 0.000 1.064 224 I HN 0.262 nan 8.210 nan 0.000 0.414 225 Q N 0.834 120.362 119.800 -0.454 0.000 2.020 225 Q HA -0.246 4.092 4.340 -0.005 0.000 0.202 225 Q C 2.208 178.042 176.000 -0.276 0.000 0.982 225 Q CA 1.760 57.359 55.803 -0.340 0.000 0.838 225 Q CB -0.530 28.056 28.738 -0.254 0.000 0.899 225 Q HN 0.588 nan 8.270 nan 0.000 0.423 226 Q N -0.594 119.024 119.800 -0.304 0.000 2.152 226 Q HA -0.142 4.196 4.340 -0.005 0.000 0.206 226 Q C 2.030 177.860 176.000 -0.283 0.000 0.985 226 Q CA 1.324 56.980 55.803 -0.246 0.000 0.863 226 Q CB -0.433 28.132 28.738 -0.288 0.000 0.904 226 Q HN 0.512 nan 8.270 nan 0.000 0.422 227 G N 1.421 109.947 108.800 -0.457 0.000 2.446 227 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.217 227 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.217 227 G C 1.226 175.935 174.900 -0.319 0.000 1.168 227 G CA 0.830 45.713 45.100 -0.361 0.000 0.771 227 G HN 0.225 nan 8.290 nan 0.000 0.551 228 K N -0.063 120.077 120.400 -0.433 0.000 2.063 228 K HA -0.042 4.275 4.320 -0.005 0.000 0.208 228 K C 2.550 179.072 176.600 -0.130 0.000 1.048 228 K CA 1.165 57.122 56.287 -0.550 0.000 0.928 228 K CB -0.401 31.757 32.500 -0.570 0.000 0.713 228 K HN 0.209 nan 8.250 nan 0.000 0.442 229 V N 1.431 121.301 119.914 -0.073 0.000 2.407 229 V HA -0.231 3.886 4.120 -0.005 0.000 0.248 229 V C 2.163 178.292 176.094 0.058 0.000 1.055 229 V CA 1.829 64.147 62.300 0.030 0.000 1.049 229 V CB -0.388 31.448 31.823 0.022 0.000 0.662 229 V HN 0.291 nan 8.190 nan 0.000 0.455 230 E N -0.206 120.009 120.200 0.025 0.000 2.072 230 E HA -0.134 4.213 4.350 -0.005 0.000 0.190 230 E C 2.494 179.152 176.600 0.097 0.000 0.982 230 E CA 1.313 57.749 56.400 0.060 0.000 0.803 230 E CB -0.446 29.285 29.700 0.051 0.000 0.755 230 E HN 0.448 nan 8.360 nan 0.000 0.453 231 S N -0.580 115.171 115.700 0.086 0.000 2.365 231 S HA -0.207 4.260 4.470 -0.005 0.000 0.225 231 S C 2.093 176.884 174.600 0.319 0.000 1.039 231 S CA 1.803 60.127 58.200 0.207 0.000 1.033 231 S CB -0.457 62.875 63.200 0.219 0.000 0.887 231 S HN 0.281 nan 8.310 nan 0.000 0.447 232 S N 1.343 117.240 115.700 0.329 0.000 2.365 232 S HA -0.131 4.337 4.470 -0.005 0.000 0.225 232 S C 1.854 176.591 174.600 0.229 0.000 1.039 232 S CA 1.530 59.901 58.200 0.285 0.000 1.033 232 S CB -0.382 62.958 63.200 0.234 0.000 0.887 232 S HN 0.582 nan 8.310 nan 0.000 0.447 233 K N 0.750 121.253 120.400 0.171 0.000 2.057 233 K HA -0.143 4.174 4.320 -0.005 0.000 0.207 233 K C 1.923 178.611 176.600 0.147 0.000 1.049 233 K CA 1.504 57.873 56.287 0.138 0.000 0.931 233 K CB -0.286 32.275 32.500 0.101 0.000 0.714 233 K HN 0.230 nan 8.250 nan 0.000 0.440 234 D N 0.468 120.963 120.400 0.158 0.000 2.104 234 D HA -0.178 4.459 4.640 -0.005 0.000 0.194 234 D C 1.593 177.985 176.300 0.153 0.000 0.994 234 D CA 0.922 55.002 54.000 0.134 0.000 0.830 234 D CB -0.110 40.770 40.800 0.133 0.000 0.959 234 D HN 0.134 nan 8.370 nan 0.000 0.452 235 F N -0.048 119.950 119.950 0.080 0.000 2.202 235 F HA -0.150 4.374 4.527 -0.005 0.000 0.301 235 F C 1.859 177.679 175.800 0.033 0.000 1.082 235 F CA 0.738 58.771 58.000 0.054 0.000 1.313 235 F CB -0.070 38.960 39.000 0.050 0.000 1.024 235 F HN 0.028 nan 8.300 nan 0.000 0.495 236 L N 0.605 121.994 121.223 0.276 0.000 1.961 236 L HA -0.146 4.192 4.340 -0.005 0.000 0.209 236 L C 2.260 179.153 176.870 0.039 0.000 1.075 236 L CA 1.783 56.724 54.840 0.169 0.000 0.749 236 L CB -1.042 41.108 42.059 0.152 0.000 0.890 236 L HN 0.172 nan 8.230 nan 0.000 0.433 237 I N -0.174 120.423 120.570 0.045 0.000 2.147 237 I HA -0.450 3.718 4.170 -0.005 0.000 0.245 237 I C 2.461 178.559 176.117 -0.032 0.000 1.059 237 I CA 1.721 63.029 61.300 0.013 0.000 1.320 237 I CB -0.729 37.287 38.000 0.026 0.000 1.021 237 I HN 0.430 nan 8.210 nan 0.000 0.415 238 A N -0.405 122.371 122.820 -0.073 0.000 2.019 238 A HA -0.172 4.145 4.320 -0.005 0.000 0.219 238 A C 2.316 179.796 177.584 -0.174 0.000 1.164 238 A CA 2.272 54.231 52.037 -0.129 0.000 0.644 238 A CB -0.801 18.090 19.000 -0.181 0.000 0.805 238 A HN 0.447 nan 8.150 nan 0.000 0.449 239 T N 0.202 114.635 114.554 -0.202 0.000 2.851 239 T HA 0.044 4.391 4.350 -0.005 0.000 0.262 239 T C 1.221 175.875 174.700 -0.077 0.000 1.043 239 T CA 1.001 62.996 62.100 -0.174 0.000 1.140 239 T CB -0.291 68.488 68.868 -0.148 0.000 0.872 239 T HN 0.364 nan 8.240 nan 0.000 0.446 240 L N 1.824 123.020 121.223 -0.044 0.000 2.747 240 L HA 0.189 4.526 4.340 -0.005 0.000 0.248 240 L C 0.461 177.317 176.870 -0.024 0.000 1.191 240 L CA 0.268 55.096 54.840 -0.020 0.000 1.003 240 L CB -0.689 41.369 42.059 -0.001 0.000 1.235 240 L HN 0.218 nan 8.230 nan 0.000 0.426 241 K N -1.456 118.920 120.400 -0.039 0.000 2.756 241 K HA 0.495 4.812 4.320 -0.005 0.000 0.218 241 K C -2.576 174.000 176.600 -0.040 0.000 1.057 241 K CA -1.397 54.870 56.287 -0.034 0.000 1.056 241 K CB 0.933 33.414 32.500 -0.031 0.000 1.235 241 K HN -0.256 nan 8.250 nan 0.000 0.547 242 P HA -0.167 nan 4.420 nan 0.000 0.288 242 P C -0.683 176.601 177.300 -0.028 0.000 1.767 242 P CA -0.073 63.011 63.100 -0.025 0.000 1.492 242 P CB 0.266 31.956 31.700 -0.017 0.000 0.770 243 R N 0.000 120.488 120.500 -0.021 0.000 2.786 243 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 243 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 243 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535