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 1bmo_1_A DATA FIRST_RESID 54 DATA SEQUENCE PcQNHHcKHG KVcELDENNT PMcVcQDPTS cPAPIGEFEK VcSNDNKTFD DATA SEQUENCE SScHFFATKc TLEGTKKGHK LHLDYIGPcK YIPPcLDSEL TEFPLRMRDW DATA SEQUENCE LKNVLVTLYE RDEDNNLLTE KQKLRVKKIH ENEKRLEAGD HPVELLARDF DATA SEQUENCE EKNYNMYIFP VHWQFGQLDQ HPIDGYLSHT ELAPLRAPLI PMEHcTTRFF DATA SEQUENCE ETcDLDNDKY IALDEWAGcF GIKQKDIDKD LVI 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 54 P HA 0.000 nan 4.420 nan 0.000 0.216 54 P C 0.000 177.303 177.300 0.004 0.000 1.155 54 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 54 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 55 c N -0.321 118.275 118.600 -0.005 0.000 3.228 55 c HA 0.119 4.688 4.570 -0.001 0.000 0.290 55 c C 2.281 176.385 174.090 0.024 0.000 1.301 55 c CA 0.125 56.457 56.329 0.004 0.000 1.703 55 c CB -0.116 42.364 42.510 -0.050 0.000 2.141 55 c HN 0.396 nan 8.230 nan 0.000 0.656 56 Q N 1.489 121.290 119.800 0.003 0.000 2.118 56 Q HA -0.240 4.099 4.340 -0.001 0.000 0.211 56 Q C 1.482 177.481 176.000 -0.001 0.000 0.998 56 Q CA 1.790 57.586 55.803 -0.011 0.000 0.872 56 Q CB -0.094 28.642 28.738 -0.004 0.000 0.925 56 Q HN 0.666 nan 8.270 nan 0.000 0.414 57 N N -0.554 118.167 118.700 0.035 0.000 2.409 57 N HA -0.085 4.654 4.740 -0.001 0.000 0.179 57 N C 0.274 175.820 175.510 0.060 0.000 1.032 57 N CA 0.537 53.614 53.050 0.045 0.000 0.898 57 N CB -0.132 38.379 38.487 0.040 0.000 0.971 57 N HN 0.233 nan 8.380 nan 0.000 0.441 58 H N 1.784 120.846 119.070 -0.012 0.000 3.086 58 H HA -0.002 4.554 4.556 -0.001 0.000 0.265 58 H C -0.455 174.859 175.328 -0.023 0.000 1.092 58 H CA 0.417 56.464 56.048 -0.001 0.000 1.487 58 H CB -0.226 29.528 29.762 -0.013 0.000 1.514 58 H HN 0.119 nan 8.280 nan 0.000 0.497 59 H N 5.237 124.302 119.070 -0.009 0.000 2.685 59 H HA 0.121 4.676 4.556 -0.001 0.000 0.286 59 H C -0.098 175.261 175.328 0.051 0.000 1.102 59 H CA -0.352 55.715 56.048 0.031 0.000 1.254 59 H CB -0.097 29.661 29.762 -0.006 0.000 1.397 59 H HN 0.582 nan 8.280 nan 0.000 0.473 60 c N 3.933 122.667 118.600 0.223 0.000 2.604 60 c HA 0.129 4.698 4.570 -0.001 0.000 0.396 60 c C 1.112 175.304 174.090 0.170 0.000 1.282 60 c CA -0.549 55.890 56.329 0.183 0.000 2.292 60 c CB 0.547 43.134 42.510 0.129 0.000 2.633 60 c HN 0.690 nan 8.230 nan 0.000 0.620 61 K N 0.705 121.173 120.400 0.114 0.000 2.156 61 K HA 0.139 4.458 4.320 -0.001 0.000 0.242 61 K C 0.157 176.833 176.600 0.127 0.000 1.033 61 K CA 0.254 56.602 56.287 0.102 0.000 0.878 61 K CB 0.062 32.579 32.500 0.029 0.000 1.057 61 K HN 0.647 nan 8.250 nan 0.000 0.505 62 H N 0.108 119.095 119.070 -0.138 0.000 3.167 62 H HA 0.099 4.654 4.556 -0.001 0.000 0.306 62 H C 1.298 176.541 175.328 -0.142 0.000 0.965 62 H CA 1.601 57.496 56.048 -0.256 0.000 1.408 62 H CB -0.109 29.259 29.762 -0.657 0.000 1.406 62 H HN 0.735 nan 8.280 nan 0.000 0.576 63 G N 2.400 111.196 108.800 -0.007 0.000 2.258 63 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.233 63 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.233 63 G C 0.348 175.253 174.900 0.008 0.000 1.006 63 G CA 0.182 45.307 45.100 0.042 0.000 0.620 63 G HN 0.578 nan 8.290 nan 0.000 0.511 64 K N -0.156 120.250 120.400 0.011 0.000 2.258 64 K HA 0.809 5.128 4.320 -0.001 0.000 0.236 64 K C -0.076 176.525 176.600 0.002 0.000 1.008 64 K CA -0.375 55.917 56.287 0.007 0.000 0.869 64 K CB 2.879 35.392 32.500 0.022 0.000 1.171 64 K HN 0.740 nan 8.250 nan 0.000 0.447 65 V N -3.020 116.888 119.914 -0.009 0.000 3.159 65 V HA 0.445 4.564 4.120 -0.001 0.000 0.308 65 V C -0.967 175.106 176.094 -0.035 0.000 1.190 65 V CA -1.211 61.075 62.300 -0.023 0.000 1.037 65 V CB 1.571 33.370 31.823 -0.039 0.000 1.060 65 V HN 0.971 nan 8.190 nan 0.000 0.437 66 c N 2.441 121.009 118.600 -0.054 0.000 2.303 66 c HA 0.708 5.277 4.570 -0.001 0.000 0.341 66 c C -0.175 173.852 174.090 -0.106 0.000 1.244 66 c CA 0.179 56.441 56.329 -0.113 0.000 1.765 66 c CB -1.023 41.406 42.510 -0.134 0.000 2.379 66 c HN 0.938 nan 8.230 nan 0.000 0.530 67 E N 4.800 124.933 120.200 -0.112 0.000 2.248 67 E HA 0.400 4.749 4.350 -0.001 0.000 0.267 67 E C -0.856 175.685 176.600 -0.097 0.000 0.877 67 E CA -0.429 55.920 56.400 -0.084 0.000 0.759 67 E CB 1.934 31.598 29.700 -0.060 0.000 1.182 67 E HN 0.705 nan 8.360 nan 0.000 0.418 68 L N 3.335 124.512 121.223 -0.078 0.000 2.380 68 L HA 0.126 4.465 4.340 -0.001 0.000 0.273 68 L C 1.160 177.998 176.870 -0.054 0.000 1.138 68 L CA -0.264 54.534 54.840 -0.071 0.000 0.832 68 L CB 0.299 42.327 42.059 -0.052 0.000 1.124 68 L HN 0.534 nan 8.230 nan 0.000 0.454 69 D N 2.292 122.661 120.400 -0.051 0.000 2.478 69 D HA -0.000 4.639 4.640 -0.001 0.000 0.269 69 D C 0.797 177.081 176.300 -0.026 0.000 1.232 69 D CA -0.417 53.561 54.000 -0.036 0.000 1.059 69 D CB 0.697 41.478 40.800 -0.032 0.000 1.104 69 D HN 0.741 nan 8.370 nan 0.000 0.566 70 E N 0.077 120.266 120.200 -0.020 0.000 2.147 70 E HA -0.273 4.076 4.350 -0.001 0.000 0.199 70 E C 0.700 177.292 176.600 -0.013 0.000 1.005 70 E CA 1.228 57.619 56.400 -0.015 0.000 0.810 70 E CB -0.493 29.200 29.700 -0.011 0.000 0.736 70 E HN 0.294 nan 8.360 nan 0.000 0.460 71 N N 1.151 119.843 118.700 -0.013 0.000 2.362 71 N HA 0.024 4.763 4.740 -0.001 0.000 0.211 71 N C -0.534 174.969 175.510 -0.012 0.000 1.170 71 N CA 0.312 53.356 53.050 -0.010 0.000 0.828 71 N CB -0.045 38.438 38.487 -0.006 0.000 1.034 71 N HN 0.271 nan 8.380 nan 0.000 0.475 72 N N -0.893 117.797 118.700 -0.017 0.000 2.708 72 N HA -0.167 4.572 4.740 -0.001 0.000 0.251 72 N C -1.090 174.406 175.510 -0.023 0.000 1.123 72 N CA 1.096 54.134 53.050 -0.020 0.000 0.739 72 N CB -0.863 37.616 38.487 -0.014 0.000 1.113 72 N HN 0.157 nan 8.380 nan 0.000 0.561 73 T N 0.276 114.814 114.554 -0.027 0.000 2.882 73 T HA 0.447 4.796 4.350 -0.001 0.000 0.287 73 T C -2.475 172.183 174.700 -0.070 0.000 0.992 73 T CA -1.140 60.943 62.100 -0.029 0.000 1.076 73 T CB 1.752 70.610 68.868 -0.015 0.000 0.961 73 T HN -0.114 nan 8.240 nan 0.000 0.490 74 P HA 0.260 nan 4.420 nan 0.000 0.271 74 P C -0.697 176.406 177.300 -0.329 0.000 1.220 74 P CA -0.216 62.719 63.100 -0.276 0.000 0.768 74 P CB 0.429 31.910 31.700 -0.365 0.000 0.848 75 M N 3.648 123.069 119.600 -0.299 0.000 2.457 75 M HA 0.435 4.914 4.480 -0.001 0.000 0.300 75 M C -1.541 174.656 176.300 -0.171 0.000 1.141 75 M CA -0.707 54.484 55.300 -0.180 0.000 0.901 75 M CB 1.596 34.139 32.600 -0.095 0.000 1.687 75 M HN 0.219 nan 8.290 nan 0.000 0.449 76 c N 4.917 123.473 118.600 -0.073 0.000 2.223 76 c HA 0.630 5.200 4.570 -0.001 0.000 0.324 76 c C 0.213 174.295 174.090 -0.013 0.000 1.196 76 c CA -0.792 55.525 56.329 -0.020 0.000 1.628 76 c CB -0.517 42.031 42.510 0.064 0.000 2.229 76 c HN 0.622 nan 8.230 nan 0.000 0.486 77 V N 1.338 121.237 119.914 -0.024 0.000 2.994 77 V HA 0.646 4.765 4.120 -0.001 0.000 0.318 77 V C 0.276 176.361 176.094 -0.015 0.000 1.085 77 V CA -0.787 61.502 62.300 -0.019 0.000 0.998 77 V CB 0.945 32.752 31.823 -0.026 0.000 1.063 77 V HN 0.783 nan 8.190 nan 0.000 0.447 78 c N 2.508 121.099 118.600 -0.015 0.000 2.653 78 c HA 0.260 4.829 4.570 -0.001 0.000 0.421 78 c C 0.641 174.719 174.090 -0.020 0.000 1.334 78 c CA 0.198 56.518 56.329 -0.016 0.000 1.885 78 c CB -0.394 42.105 42.510 -0.019 0.000 2.645 78 c HN 1.029 nan 8.230 nan 0.000 0.601 79 Q N 2.068 121.855 119.800 -0.022 0.000 2.340 79 Q HA 0.076 4.415 4.340 -0.001 0.000 0.249 79 Q C -0.033 175.951 176.000 -0.028 0.000 0.957 79 Q CA -0.193 55.592 55.803 -0.030 0.000 0.882 79 Q CB 0.609 29.323 28.738 -0.041 0.000 1.235 79 Q HN 0.713 nan 8.270 nan 0.000 0.439 80 D N 4.944 125.328 120.400 -0.028 0.000 2.358 80 D HA 0.050 4.689 4.640 -0.001 0.000 0.258 80 D C -1.599 174.687 176.300 -0.023 0.000 1.223 80 D CA -1.860 52.130 54.000 -0.017 0.000 0.886 80 D CB 1.287 42.079 40.800 -0.014 0.000 1.120 80 D HN 0.411 nan 8.370 nan 0.000 0.482 81 P HA -0.179 nan 4.420 nan 0.000 0.218 81 P C 1.022 178.341 177.300 0.031 0.000 1.146 81 P CA 1.319 64.437 63.100 0.031 0.000 0.813 81 P CB -0.105 31.682 31.700 0.145 0.000 0.778 82 T N -3.336 111.252 114.554 0.057 0.000 3.113 82 T HA 0.017 4.366 4.350 -0.001 0.000 0.256 82 T C 1.728 176.435 174.700 0.012 0.000 1.131 82 T CA 0.805 62.951 62.100 0.077 0.000 1.074 82 T CB -0.910 67.997 68.868 0.064 0.000 0.944 82 T HN 0.214 nan 8.240 nan 0.000 0.516 83 S N -0.302 115.375 115.700 -0.038 0.000 2.558 83 S HA 0.174 4.643 4.470 -0.001 0.000 0.217 83 S C 0.910 175.455 174.600 -0.092 0.000 0.975 83 S CA -0.666 57.505 58.200 -0.049 0.000 0.912 83 S CB -1.021 62.152 63.200 -0.045 0.000 0.776 83 S HN 0.561 nan 8.310 nan 0.000 0.526 84 c N 3.542 122.027 118.600 -0.192 0.000 2.605 84 c HA 0.488 5.057 4.570 -0.001 0.000 0.404 84 c C -1.987 172.012 174.090 -0.151 0.000 1.284 84 c CA -1.248 54.910 56.329 -0.285 0.000 2.199 84 c CB 0.086 42.157 42.510 -0.732 0.000 2.647 84 c HN 0.374 nan 8.230 nan 0.000 0.604 85 P HA 0.274 nan 4.420 nan 0.000 0.271 85 P C -0.551 176.797 177.300 0.080 0.000 1.216 85 P CA 0.197 63.299 63.100 0.003 0.000 0.776 85 P CB 0.430 32.128 31.700 -0.003 0.000 0.881 86 A N 5.021 127.900 122.820 0.099 0.000 2.462 86 A HA 0.365 4.685 4.320 -0.001 0.000 0.243 86 A C -1.837 175.789 177.584 0.069 0.000 1.076 86 A CA -0.995 51.116 52.037 0.125 0.000 0.773 86 A CB -1.033 18.009 19.000 0.071 0.000 1.010 86 A HN 0.453 nan 8.150 nan 0.000 0.493 87 P HA 0.062 nan 4.420 nan 0.000 0.268 87 P C 0.572 177.846 177.300 -0.043 0.000 1.204 87 P CA -0.339 62.736 63.100 -0.042 0.000 0.768 87 P CB 0.609 32.270 31.700 -0.066 0.000 0.842 88 I N 1.203 121.723 120.570 -0.083 0.000 2.233 88 I HA 0.015 4.184 4.170 -0.001 0.000 0.243 88 I C 1.522 177.710 176.117 0.117 0.000 1.093 88 I CA 1.563 62.894 61.300 0.050 0.000 1.380 88 I CB -1.383 36.727 38.000 0.184 0.000 1.067 88 I HN 0.520 nan 8.210 nan 0.000 0.413 89 G N -0.858 107.978 108.800 0.061 0.000 2.687 89 G HA2 0.289 4.248 3.960 -0.001 0.000 0.291 89 G HA3 0.289 4.248 3.960 -0.001 0.000 0.291 89 G C 0.349 175.302 174.900 0.088 0.000 1.420 89 G CA -0.289 44.936 45.100 0.208 0.000 0.796 89 G HN -0.044 nan 8.290 nan 0.000 0.485 90 E N -0.209 120.082 120.200 0.153 0.000 2.187 90 E HA -0.203 4.146 4.350 -0.001 0.000 0.199 90 E C 2.078 178.748 176.600 0.116 0.000 1.004 90 E CA 1.699 58.163 56.400 0.107 0.000 0.813 90 E CB -0.311 29.465 29.700 0.126 0.000 0.736 90 E HN 0.579 nan 8.360 nan 0.000 0.468 91 F N 1.130 121.113 119.950 0.056 0.000 2.333 91 F HA -0.026 4.500 4.527 -0.002 0.000 0.300 91 F C 1.605 177.446 175.800 0.068 0.000 1.083 91 F CA 0.928 58.966 58.000 0.064 0.000 1.395 91 F CB -0.242 38.793 39.000 0.059 0.000 1.056 91 F HN -0.111 nan 8.300 nan 0.000 0.529 92 E N 0.445 120.205 120.200 -0.734 0.000 2.400 92 E HA 0.011 4.360 4.350 -0.001 0.000 0.195 92 E C 0.591 177.073 176.600 -0.197 0.000 1.012 92 E CA -0.005 56.050 56.400 -0.576 0.000 0.875 92 E CB 0.090 29.390 29.700 -0.666 0.000 0.859 92 E HN 0.280 nan 8.360 nan 0.000 0.498 93 K N 0.892 121.221 120.400 -0.118 0.000 2.156 93 K HA 0.141 4.461 4.320 -0.001 0.000 0.242 93 K C -0.076 176.511 176.600 -0.021 0.000 1.033 93 K CA -0.119 56.147 56.287 -0.035 0.000 0.878 93 K CB 0.806 33.297 32.500 -0.015 0.000 1.057 93 K HN -0.095 nan 8.250 nan 0.000 0.505 94 V N -2.772 117.128 119.914 -0.022 0.000 3.159 94 V HA 0.605 4.724 4.120 -0.001 0.000 0.308 94 V C -1.360 174.638 176.094 -0.160 0.000 1.190 94 V CA -1.154 61.076 62.300 -0.116 0.000 1.037 94 V CB 1.757 33.461 31.823 -0.199 0.000 1.060 94 V HN 0.812 nan 8.190 nan 0.000 0.437 95 c N 3.066 121.437 118.600 -0.382 0.000 2.396 95 c HA 0.859 5.428 4.570 -0.001 0.000 0.321 95 c C 0.741 174.560 174.090 -0.453 0.000 1.233 95 c CA 0.509 56.577 56.329 -0.434 0.000 1.440 95 c CB 0.559 42.540 42.510 -0.882 0.000 2.110 95 c HN 1.520 nan 8.230 nan 0.000 0.473 96 S N 4.326 119.921 115.700 -0.175 0.000 2.661 96 S HA 0.262 4.731 4.470 -0.001 0.000 0.265 96 S C 0.960 175.524 174.600 -0.061 0.000 1.225 96 S CA -0.236 57.877 58.200 -0.144 0.000 0.986 96 S CB 0.606 63.951 63.200 0.242 0.000 1.008 96 S HN 0.891 nan 8.310 nan 0.000 0.565 97 N N -0.031 118.662 118.700 -0.011 0.000 2.515 97 N HA -0.016 4.723 4.740 -0.001 0.000 0.191 97 N C -0.333 175.199 175.510 0.036 0.000 1.182 97 N CA 0.193 53.241 53.050 -0.003 0.000 0.879 97 N CB -0.397 38.012 38.487 -0.129 0.000 0.984 97 N HN 0.576 nan 8.380 nan 0.000 0.453 98 D N 0.123 120.562 120.400 0.066 0.000 2.369 98 D HA 0.002 4.641 4.640 -0.001 0.000 0.211 98 D C 0.023 176.361 176.300 0.063 0.000 1.077 98 D CA -0.165 53.877 54.000 0.070 0.000 0.842 98 D CB -0.181 40.675 40.800 0.094 0.000 0.947 98 D HN 0.098 nan 8.370 nan 0.000 0.509 99 N N 1.049 119.784 118.700 0.059 0.000 2.776 99 N HA -0.147 4.592 4.740 -0.001 0.000 0.249 99 N C -1.091 174.437 175.510 0.031 0.000 1.111 99 N CA 0.515 53.595 53.050 0.051 0.000 0.711 99 N CB -0.674 37.856 38.487 0.071 0.000 1.065 99 N HN 0.036 nan 8.380 nan 0.000 0.556 100 K N 0.633 121.059 120.400 0.044 0.000 2.389 100 K HA 0.231 4.550 4.320 -0.001 0.000 0.261 100 K C -0.176 176.423 176.600 -0.002 0.000 1.014 100 K CA -0.364 55.914 56.287 -0.016 0.000 0.920 100 K CB 1.256 33.726 32.500 -0.049 0.000 1.149 100 K HN 0.219 nan 8.250 nan 0.000 0.444 101 T N 3.960 118.480 114.554 -0.057 0.000 2.751 101 T HA 0.229 4.578 4.350 -0.001 0.000 0.290 101 T C -0.090 174.565 174.700 -0.075 0.000 0.919 101 T CA -0.086 61.998 62.100 -0.027 0.000 1.136 101 T CB -0.439 68.411 68.868 -0.030 0.000 0.875 101 T HN 0.170 nan 8.240 nan 0.000 0.532 102 F N 3.363 123.271 119.950 -0.070 0.000 2.370 102 F HA 0.327 4.854 4.527 -0.000 0.000 0.324 102 F C 1.651 177.398 175.800 -0.088 0.000 1.116 102 F CA -0.789 57.185 58.000 -0.043 0.000 1.123 102 F CB 0.805 39.841 39.000 0.059 0.000 1.238 102 F HN 0.517 nan 8.300 nan 0.000 0.536 103 D N -0.159 120.240 120.400 -0.002 0.000 2.219 103 D HA -0.030 4.609 4.640 -0.001 0.000 0.205 103 D C 0.189 176.516 176.300 0.046 0.000 0.970 103 D CA 1.261 55.171 54.000 -0.151 0.000 0.851 103 D CB 0.128 40.534 40.800 -0.657 0.000 0.943 103 D HN 0.411 nan 8.370 nan 0.000 0.488 104 S N -2.854 112.983 115.700 0.228 0.000 2.611 104 S HA 0.155 4.624 4.470 -0.001 0.000 0.270 104 S C 0.775 175.493 174.600 0.198 0.000 1.131 104 S CA -0.064 58.255 58.200 0.198 0.000 0.826 104 S CB 1.099 64.446 63.200 0.245 0.000 1.095 104 S HN -0.062 nan 8.310 nan 0.000 0.461 105 S N -0.016 115.759 115.700 0.126 0.000 2.400 105 S HA -0.163 4.306 4.470 -0.001 0.000 0.232 105 S C 2.085 176.870 174.600 0.309 0.000 1.025 105 S CA 1.436 59.743 58.200 0.179 0.000 0.993 105 S CB -1.222 62.153 63.200 0.292 0.000 0.808 105 S HN 1.157 nan 8.310 nan 0.000 0.478 106 c N 1.967 120.671 118.600 0.174 0.000 2.413 106 c HA -0.098 4.471 4.570 -0.001 0.000 0.277 106 c C 2.505 176.629 174.090 0.057 0.000 1.228 106 c CA 1.692 58.061 56.329 0.067 0.000 1.731 106 c CB -1.767 40.690 42.510 -0.090 0.000 2.042 106 c HN 0.771 nan 8.230 nan 0.000 0.468 107 H N -1.181 117.948 119.070 0.099 0.000 2.289 107 H HA -0.155 4.400 4.556 -0.001 0.000 0.296 107 H C 1.984 177.364 175.328 0.088 0.000 1.091 107 H CA 2.729 58.850 56.048 0.122 0.000 1.274 107 H CB -0.575 29.299 29.762 0.186 0.000 1.364 107 H HN 0.635 nan 8.280 nan 0.000 0.490 108 F N 0.464 120.369 119.950 -0.076 0.000 2.069 108 F HA -0.244 4.282 4.527 -0.002 0.000 0.298 108 F C 1.672 177.131 175.800 -0.568 0.000 1.113 108 F CA 1.380 58.932 58.000 -0.745 0.000 1.214 108 F CB -0.584 37.766 39.000 -1.084 0.000 0.978 108 F HN 0.028 nan 8.300 nan 0.000 0.474 109 F N 0.505 120.353 119.950 -0.171 0.000 2.365 109 F HA -0.029 4.497 4.527 -0.001 0.000 0.300 109 F C 2.427 178.088 175.800 -0.232 0.000 1.090 109 F CA 0.853 58.711 58.000 -0.237 0.000 1.408 109 F CB -1.352 37.621 39.000 -0.044 0.000 1.060 109 F HN 0.122 nan 8.300 nan 0.000 0.534 110 A N -0.298 122.503 122.820 -0.031 0.000 1.854 110 A HA -0.113 4.206 4.320 -0.001 0.000 0.214 110 A C 2.284 179.820 177.584 -0.080 0.000 1.192 110 A CA 2.014 54.030 52.037 -0.034 0.000 0.611 110 A CB -1.205 17.786 19.000 -0.015 0.000 0.832 110 A HN 0.295 nan 8.150 nan 0.000 0.442 111 T N -0.001 114.487 114.554 -0.111 0.000 2.622 111 T HA -0.187 4.162 4.350 -0.001 0.000 0.266 111 T C 1.993 176.559 174.700 -0.223 0.000 1.047 111 T CA 1.732 63.773 62.100 -0.098 0.000 1.159 111 T CB -0.284 68.606 68.868 0.036 0.000 0.863 111 T HN 0.543 nan 8.240 nan 0.000 0.422 112 K N 0.310 120.415 120.400 -0.493 0.000 2.160 112 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 112 K C 2.615 179.074 176.600 -0.236 0.000 1.047 112 K CA 1.200 57.200 56.287 -0.480 0.000 0.930 112 K CB -0.574 31.429 32.500 -0.829 0.000 0.720 112 K HN 0.401 nan 8.250 nan 0.000 0.450 113 c N 1.375 119.878 118.600 -0.160 0.000 2.401 113 c HA -0.163 4.406 4.570 -0.001 0.000 0.276 113 c C 2.797 176.849 174.090 -0.063 0.000 1.233 113 c CA 2.215 58.499 56.329 -0.076 0.000 1.753 113 c CB -1.299 41.187 42.510 -0.041 0.000 2.029 113 c HN 0.752 nan 8.230 nan 0.000 0.478 114 T N -1.211 113.304 114.554 -0.064 0.000 3.025 114 T HA -0.077 4.272 4.350 -0.001 0.000 0.270 114 T C 1.060 175.737 174.700 -0.039 0.000 1.126 114 T CA 1.045 63.120 62.100 -0.042 0.000 1.105 114 T CB -0.384 68.463 68.868 -0.034 0.000 0.884 114 T HN 0.361 nan 8.240 nan 0.000 0.522 115 L N 1.002 122.190 121.223 -0.059 0.000 2.653 115 L HA 0.381 4.721 4.340 -0.001 0.000 0.231 115 L C 0.894 177.748 176.870 -0.028 0.000 1.153 115 L CA -0.156 54.658 54.840 -0.043 0.000 0.933 115 L CB -0.607 41.413 42.059 -0.065 0.000 1.175 115 L HN 0.330 nan 8.230 nan 0.000 0.473 116 E N 0.037 120.216 120.200 -0.036 0.000 2.529 116 E HA 0.168 4.517 4.350 -0.001 0.000 0.259 116 E C 1.261 177.879 176.600 0.030 0.000 0.966 116 E CA 1.030 57.410 56.400 -0.033 0.000 0.937 116 E CB 0.435 30.121 29.700 -0.023 0.000 0.923 116 E HN 0.410 nan 8.360 nan 0.000 0.468 117 G N 3.474 112.330 108.800 0.094 0.000 2.498 117 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.229 117 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.229 117 G C 0.579 175.637 174.900 0.262 0.000 1.156 117 G CA 0.336 45.577 45.100 0.235 0.000 0.680 117 G HN 0.567 nan 8.290 nan 0.000 0.512 118 T N 1.509 116.162 114.554 0.165 0.000 2.946 118 T HA 0.303 4.652 4.350 -0.001 0.000 0.311 118 T C 1.438 176.238 174.700 0.167 0.000 1.063 118 T CA 0.896 63.062 62.100 0.110 0.000 1.139 118 T CB 1.675 70.576 68.868 0.055 0.000 0.994 118 T HN 0.540 nan 8.240 nan 0.000 0.547 119 K N 2.186 122.601 120.400 0.026 0.000 2.097 119 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 119 K C 2.202 178.827 176.600 0.042 0.000 1.050 119 K CA 1.190 57.463 56.287 -0.024 0.000 0.938 119 K CB -0.021 32.446 32.500 -0.054 0.000 0.718 119 K HN 0.472 nan 8.250 nan 0.000 0.442 120 K N -0.145 120.275 120.400 0.032 0.000 2.057 120 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 120 K C 2.048 178.654 176.600 0.010 0.000 1.049 120 K CA 1.625 57.922 56.287 0.017 0.000 0.931 120 K CB -0.305 32.198 32.500 0.005 0.000 0.714 120 K HN 0.333 nan 8.250 nan 0.000 0.440 121 G N -0.266 108.549 108.800 0.026 0.000 2.421 121 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 121 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 121 G C 1.013 175.872 174.900 -0.069 0.000 1.171 121 G CA 1.009 46.087 45.100 -0.037 0.000 0.775 121 G HN 0.384 nan 8.290 nan 0.000 0.543 122 H N 0.462 119.490 119.070 -0.069 0.000 2.457 122 H HA 0.028 4.583 4.556 -0.002 0.000 0.297 122 H C 2.436 177.726 175.328 -0.063 0.000 1.092 122 H CA 1.500 57.527 56.048 -0.035 0.000 1.309 122 H CB 0.171 29.934 29.762 0.001 0.000 1.382 122 H HN 0.355 nan 8.280 nan 0.000 0.535 123 K N -0.267 120.155 120.400 0.038 0.000 2.314 123 K HA 0.053 4.372 4.320 -0.001 0.000 0.198 123 K C 0.088 176.620 176.600 -0.114 0.000 1.045 123 K CA -0.179 56.119 56.287 0.018 0.000 0.988 123 K CB 0.297 32.819 32.500 0.037 0.000 0.783 123 K HN 0.033 nan 8.250 nan 0.000 0.484 124 L N 2.781 123.882 121.223 -0.203 0.000 2.500 124 L HA 0.016 4.355 4.340 -0.001 0.000 0.272 124 L C -0.809 175.873 176.870 -0.314 0.000 1.149 124 L CA 0.932 55.669 54.840 -0.173 0.000 0.897 124 L CB -0.312 41.643 42.059 -0.174 0.000 1.178 124 L HN 0.134 nan 8.230 nan 0.000 0.473 125 H N 4.089 123.253 119.070 0.157 0.000 3.012 125 H HA 0.314 4.870 4.556 -0.001 0.000 0.367 125 H C -1.122 174.160 175.328 -0.078 0.000 1.211 125 H CA -1.018 55.126 56.048 0.160 0.000 1.139 125 H CB 1.963 31.758 29.762 0.054 0.000 1.838 125 H HN 0.513 nan 8.280 nan 0.000 0.550 126 L N 2.350 123.467 121.223 -0.176 0.000 2.433 126 L HA 0.069 4.408 4.340 -0.001 0.000 0.275 126 L C 0.958 177.770 176.870 -0.096 0.000 1.128 126 L CA 0.391 54.843 54.840 -0.647 0.000 0.875 126 L CB 0.096 41.766 42.059 -0.649 0.000 1.171 126 L HN 0.606 nan 8.230 nan 0.000 0.463 127 D N 3.356 123.689 120.400 -0.111 0.000 2.110 127 D HA -0.003 4.636 4.640 -0.001 0.000 0.202 127 D C -0.614 175.820 176.300 0.224 0.000 0.975 127 D CA 1.837 55.950 54.000 0.187 0.000 0.839 127 D CB 0.215 41.107 40.800 0.152 0.000 0.996 127 D HN 0.574 nan 8.370 nan 0.000 0.464 128 Y N -2.359 117.935 120.300 -0.010 0.000 2.624 128 Y HA 0.489 5.038 4.550 -0.001 0.000 0.334 128 Y C -1.063 174.825 175.900 -0.020 0.000 1.155 128 Y CA -1.725 56.374 58.100 -0.002 0.000 1.046 128 Y CB 0.258 38.731 38.460 0.022 0.000 1.316 128 Y HN -0.322 nan 8.280 nan 0.000 0.457 129 I N 2.499 123.172 120.570 0.173 0.000 2.638 129 I HA 0.643 4.812 4.170 -0.001 0.000 0.286 129 I C 0.968 177.191 176.117 0.176 0.000 1.088 129 I CA 1.168 62.529 61.300 0.102 0.000 1.397 129 I CB 0.469 38.545 38.000 0.127 0.000 1.414 129 I HN 1.104 nan 8.210 nan 0.000 0.566 130 G N 4.706 113.567 108.800 0.103 0.000 2.655 130 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.680 130 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.680 130 G C -3.175 171.780 174.900 0.091 0.000 1.302 130 G CA -1.305 43.878 45.100 0.138 0.000 0.872 130 G HN 0.464 nan 8.290 nan 0.000 0.540 131 P HA 0.409 nan 4.420 nan 0.000 0.274 131 P C 0.372 177.757 177.300 0.141 0.000 1.231 131 P CA -0.491 62.656 63.100 0.079 0.000 0.790 131 P CB 0.763 32.513 31.700 0.083 0.000 0.951 132 c N 3.817 122.459 118.600 0.071 0.000 2.616 132 c HA 0.064 4.633 4.570 -0.001 0.000 0.402 132 c C 1.222 175.455 174.090 0.239 0.000 1.436 132 c CA 0.126 56.546 56.329 0.150 0.000 1.521 132 c CB -2.244 40.305 42.510 0.065 0.000 2.413 132 c HN 0.530 nan 8.230 nan 0.000 0.617 133 K N 3.347 123.957 120.400 0.350 0.000 2.168 133 K HA 0.497 4.816 4.320 -0.001 0.000 0.239 133 K C -0.464 176.245 176.600 0.181 0.000 0.999 133 K CA -0.735 55.677 56.287 0.207 0.000 0.900 133 K CB 0.850 33.428 32.500 0.131 0.000 1.111 133 K HN 0.508 nan 8.250 nan 0.000 0.452 134 Y N 1.709 122.045 120.300 0.060 0.000 2.377 134 Y HA 0.243 4.792 4.550 -0.001 0.000 0.330 134 Y C -0.793 175.111 175.900 0.005 0.000 1.108 134 Y CA -0.827 57.294 58.100 0.036 0.000 1.308 134 Y CB 0.555 39.026 38.460 0.018 0.000 1.216 134 Y HN 0.386 nan 8.280 nan 0.000 0.518 135 I N 9.090 129.233 120.570 -0.712 0.000 2.362 135 I HA 0.308 4.477 4.170 -0.001 0.000 0.289 135 I C -2.335 173.249 176.117 -0.888 0.000 0.994 135 I CA -2.614 58.254 61.300 -0.720 0.000 1.158 135 I CB 1.261 39.082 38.000 -0.299 0.000 1.315 135 I HN 0.611 nan 8.210 nan 0.000 0.451 136 P HA 0.167 nan 4.420 nan 0.000 0.268 136 P C -2.335 174.722 177.300 -0.404 0.000 1.204 136 P CA -0.737 62.049 63.100 -0.523 0.000 0.768 136 P CB -0.092 31.323 31.700 -0.474 0.000 0.842 137 P HA -0.063 nan 4.420 nan 0.000 0.269 137 P C -0.350 176.846 177.300 -0.174 0.000 1.209 137 P CA -0.113 62.909 63.100 -0.129 0.000 0.776 137 P CB 0.570 32.242 31.700 -0.047 0.000 0.876 138 c N 5.528 124.128 118.600 0.001 0.000 2.345 138 c HA 0.254 4.824 4.570 -0.001 0.000 0.349 138 c C 0.440 174.563 174.090 0.055 0.000 1.130 138 c CA -0.642 55.773 56.329 0.142 0.000 1.574 138 c CB -2.638 39.949 42.510 0.130 0.000 2.108 138 c HN 0.353 nan 8.230 nan 0.000 0.516 139 L N 6.289 127.541 121.223 0.049 0.000 2.490 139 L HA 0.142 4.481 4.340 -0.001 0.000 0.274 139 L C 1.597 178.486 176.870 0.032 0.000 1.201 139 L CA 0.797 55.654 54.840 0.029 0.000 0.869 139 L CB 0.185 42.260 42.059 0.027 0.000 1.123 139 L HN 0.624 nan 8.230 nan 0.000 0.484 140 D N 0.466 120.876 120.400 0.017 0.000 2.170 140 D HA -0.242 4.397 4.640 -0.001 0.000 0.193 140 D C 2.102 178.411 176.300 0.016 0.000 1.004 140 D CA 1.752 55.759 54.000 0.012 0.000 0.860 140 D CB 0.128 40.932 40.800 0.007 0.000 0.931 140 D HN 0.692 nan 8.370 nan 0.000 0.448 141 S N 0.206 115.918 115.700 0.020 0.000 2.365 141 S HA -0.244 4.225 4.470 -0.001 0.000 0.221 141 S C 1.775 176.392 174.600 0.029 0.000 1.037 141 S CA 1.890 60.103 58.200 0.021 0.000 1.060 141 S CB -0.263 62.950 63.200 0.023 0.000 0.974 141 S HN 0.321 nan 8.310 nan 0.000 0.427 142 E N 0.531 120.759 120.200 0.047 0.000 2.171 142 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 142 E C 2.081 178.710 176.600 0.048 0.000 0.997 142 E CA 1.268 57.704 56.400 0.061 0.000 0.810 142 E CB -0.358 29.416 29.700 0.122 0.000 0.738 142 E HN 0.462 nan 8.360 nan 0.000 0.467 143 L N 1.315 122.554 121.223 0.027 0.000 2.017 143 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 143 L C 2.476 179.373 176.870 0.045 0.000 1.073 143 L CA 2.415 57.261 54.840 0.010 0.000 0.745 143 L CB -0.876 41.180 42.059 -0.004 0.000 0.894 143 L HN 0.210 nan 8.230 nan 0.000 0.432 144 T N -3.736 110.834 114.554 0.027 0.000 2.915 144 T HA -0.185 4.164 4.350 -0.001 0.000 0.269 144 T C 1.723 176.421 174.700 -0.004 0.000 1.071 144 T CA 1.299 63.408 62.100 0.015 0.000 1.132 144 T CB -0.440 68.430 68.868 0.003 0.000 0.878 144 T HN 0.560 nan 8.240 nan 0.000 0.479 145 E N -0.554 119.647 120.200 0.002 0.000 2.442 145 E HA 0.092 4.441 4.350 -0.001 0.000 0.195 145 E C 1.494 178.060 176.600 -0.058 0.000 1.030 145 E CA -0.193 56.192 56.400 -0.026 0.000 0.869 145 E CB -0.165 29.529 29.700 -0.010 0.000 0.857 145 E HN 0.552 nan 8.360 nan 0.000 0.505 146 F N 2.164 121.982 119.950 -0.220 0.000 2.046 146 F HA -0.082 4.444 4.527 -0.001 0.000 0.297 146 F C -1.183 174.354 175.800 -0.439 0.000 1.123 146 F CA 1.510 59.300 58.000 -0.350 0.000 1.199 146 F CB -1.040 37.686 39.000 -0.457 0.000 0.972 146 F HN 0.077 nan 8.300 nan 0.000 0.474 147 P HA -0.223 nan 4.420 nan 0.000 0.216 147 P C 1.787 178.886 177.300 -0.335 0.000 1.157 147 P CA 1.989 64.809 63.100 -0.466 0.000 0.880 147 P CB -0.108 31.423 31.700 -0.282 0.000 0.791 148 L N -1.641 119.412 121.223 -0.283 0.000 2.056 148 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 148 L C 2.588 179.336 176.870 -0.203 0.000 1.078 148 L CA 1.676 56.373 54.840 -0.239 0.000 0.749 148 L CB -0.977 40.984 42.059 -0.162 0.000 0.901 148 L HN -0.184 nan 8.230 nan 0.000 0.433 149 R N 0.012 120.364 120.500 -0.246 0.000 2.083 149 R HA -0.154 4.185 4.340 -0.001 0.000 0.237 149 R C 2.304 178.460 176.300 -0.240 0.000 1.137 149 R CA 2.172 58.138 56.100 -0.224 0.000 0.951 149 R CB -0.800 29.335 30.300 -0.276 0.000 0.851 149 R HN 0.492 nan 8.270 nan 0.000 0.434 150 M N -0.629 118.690 119.600 -0.467 0.000 2.388 150 M HA 0.037 4.516 4.480 -0.001 0.000 0.265 150 M C 2.068 178.320 176.300 -0.080 0.000 1.088 150 M CA 1.407 56.517 55.300 -0.316 0.000 1.134 150 M CB -0.028 32.129 32.600 -0.738 0.000 1.384 150 M HN -0.141 nan 8.290 nan 0.000 0.447 151 R N 0.235 120.621 120.500 -0.189 0.000 2.092 151 R HA -0.173 4.166 4.340 -0.001 0.000 0.231 151 R C 1.763 178.098 176.300 0.058 0.000 1.119 151 R CA 2.130 58.121 56.100 -0.183 0.000 0.970 151 R CB -0.395 29.744 30.300 -0.268 0.000 0.864 151 R HN 0.633 nan 8.270 nan 0.000 0.440 152 D N -0.764 119.694 120.400 0.098 0.000 2.117 152 D HA -0.214 4.426 4.640 -0.001 0.000 0.198 152 D C 1.607 178.018 176.300 0.186 0.000 0.982 152 D CA 1.219 55.355 54.000 0.227 0.000 0.828 152 D CB -0.269 40.647 40.800 0.194 0.000 0.967 152 D HN 0.367 nan 8.370 nan 0.000 0.464 153 W N 1.083 122.369 121.300 -0.023 0.000 2.325 153 W HA -0.185 4.474 4.660 -0.001 0.000 0.299 153 W C 1.631 178.162 176.519 0.020 0.000 1.215 153 W CA 1.469 58.803 57.345 -0.019 0.000 1.244 153 W CB -0.408 29.011 29.460 -0.068 0.000 1.140 153 W HN 0.063 nan 8.180 nan 0.000 0.523 154 L N 0.762 121.898 121.223 -0.145 0.000 1.976 154 L HA -0.258 4.082 4.340 -0.001 0.000 0.209 154 L C 2.745 179.485 176.870 -0.217 0.000 1.071 154 L CA 2.161 56.822 54.840 -0.298 0.000 0.746 154 L CB -1.320 40.690 42.059 -0.081 0.000 0.890 154 L HN -0.054 nan 8.230 nan 0.000 0.432 155 K N 0.231 120.591 120.400 -0.067 0.000 2.089 155 K HA -0.243 4.076 4.320 -0.001 0.000 0.210 155 K C 1.882 178.402 176.600 -0.134 0.000 1.048 155 K CA 1.955 58.184 56.287 -0.097 0.000 0.926 155 K CB -0.088 32.357 32.500 -0.091 0.000 0.714 155 K HN 0.299 nan 8.250 nan 0.000 0.448 156 N N 0.323 118.957 118.700 -0.110 0.000 2.270 156 N HA -0.102 4.637 4.740 -0.001 0.000 0.181 156 N C 1.801 177.218 175.510 -0.156 0.000 1.016 156 N CA 0.999 53.994 53.050 -0.092 0.000 0.870 156 N CB -0.060 38.418 38.487 -0.016 0.000 0.979 156 N HN 0.048 nan 8.380 nan 0.000 0.431 157 V N 1.242 120.974 119.914 -0.304 0.000 2.307 157 V HA -0.146 3.973 4.120 -0.001 0.000 0.245 157 V C 2.323 178.258 176.094 -0.265 0.000 1.045 157 V CA 0.930 63.043 62.300 -0.312 0.000 1.024 157 V CB -0.409 31.091 31.823 -0.538 0.000 0.651 157 V HN 0.170 nan 8.190 nan 0.000 0.449 158 L N -0.175 120.835 121.223 -0.356 0.000 2.083 158 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 158 L C 2.321 179.024 176.870 -0.278 0.000 1.083 158 L CA 1.704 56.247 54.840 -0.495 0.000 0.752 158 L CB -0.576 41.159 42.059 -0.539 0.000 0.899 158 L HN 0.125 nan 8.230 nan 0.000 0.433 159 V N -0.478 119.330 119.914 -0.176 0.000 2.237 159 V HA -0.304 3.815 4.120 -0.001 0.000 0.245 159 V C 2.609 178.701 176.094 -0.004 0.000 1.046 159 V CA 2.189 64.444 62.300 -0.076 0.000 1.007 159 V CB -1.254 30.555 31.823 -0.023 0.000 0.638 159 V HN 0.688 nan 8.190 nan 0.000 0.445 160 T N -1.492 113.046 114.554 -0.026 0.000 2.897 160 T HA -0.160 4.189 4.350 -0.001 0.000 0.271 160 T C 1.873 176.559 174.700 -0.025 0.000 1.084 160 T CA 1.326 63.421 62.100 -0.008 0.000 1.123 160 T CB -0.394 68.470 68.868 -0.006 0.000 0.865 160 T HN 0.317 nan 8.240 nan 0.000 0.496 161 L N -0.585 120.603 121.223 -0.058 0.000 2.072 161 L HA 0.024 4.363 4.340 -0.001 0.000 0.205 161 L C 2.581 179.426 176.870 -0.042 0.000 1.079 161 L CA 1.753 56.559 54.840 -0.058 0.000 0.752 161 L CB -0.521 41.462 42.059 -0.125 0.000 0.906 161 L HN 0.323 nan 8.230 nan 0.000 0.436 162 Y N 1.106 121.294 120.300 -0.186 0.000 2.224 162 Y HA -0.243 4.306 4.550 -0.001 0.000 0.289 162 Y C 2.351 178.128 175.900 -0.206 0.000 1.146 162 Y CA 1.642 59.623 58.100 -0.197 0.000 1.182 162 Y CB -0.149 38.172 38.460 -0.232 0.000 0.983 162 Y HN 0.209 nan 8.280 nan 0.000 0.524 163 E N -0.068 120.060 120.200 -0.120 0.000 2.152 163 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 163 E C 2.156 178.642 176.600 -0.191 0.000 0.983 163 E CA 0.767 57.034 56.400 -0.222 0.000 0.818 163 E CB -0.117 29.545 29.700 -0.064 0.000 0.758 163 E HN 0.477 nan 8.360 nan 0.000 0.467 164 R N 0.997 121.424 120.500 -0.123 0.000 2.276 164 R HA 0.006 4.345 4.340 -0.001 0.000 0.196 164 R C 0.767 177.005 176.300 -0.103 0.000 0.961 164 R CA 0.003 56.050 56.100 -0.088 0.000 1.024 164 R CB 0.198 30.473 30.300 -0.042 0.000 0.940 164 R HN 0.141 nan 8.270 nan 0.000 0.480 165 D N 1.410 121.722 120.400 -0.147 0.000 2.399 165 D HA -0.052 4.587 4.640 -0.001 0.000 0.241 165 D C -0.749 175.463 176.300 -0.148 0.000 1.133 165 D CA 0.762 54.682 54.000 -0.133 0.000 0.890 165 D CB 0.968 41.678 40.800 -0.150 0.000 1.201 165 D HN 0.053 nan 8.370 nan 0.000 0.432 166 E N 2.422 122.563 120.200 -0.098 0.000 2.290 166 E HA 0.126 4.475 4.350 -0.001 0.000 0.274 166 E C -1.064 175.498 176.600 -0.063 0.000 0.889 166 E CA -0.554 55.794 56.400 -0.087 0.000 0.760 166 E CB 0.854 30.515 29.700 -0.064 0.000 1.206 166 E HN 0.419 nan 8.360 nan 0.000 0.419 167 D N 3.339 123.702 120.400 -0.062 0.000 2.733 167 D HA -0.248 4.391 4.640 -0.001 0.000 0.232 167 D C -0.496 175.785 176.300 -0.032 0.000 1.161 167 D CA 1.547 55.522 54.000 -0.043 0.000 0.653 167 D CB -1.270 39.511 40.800 -0.031 0.000 1.052 167 D HN 0.796 nan 8.370 nan 0.000 0.424 168 N N -2.027 116.650 118.700 -0.038 0.000 2.741 168 N HA -0.261 4.478 4.740 -0.001 0.000 0.250 168 N C 0.746 176.254 175.510 -0.002 0.000 1.115 168 N CA 0.640 53.679 53.050 -0.019 0.000 0.724 168 N CB -0.705 37.777 38.487 -0.008 0.000 1.090 168 N HN 0.560 nan 8.380 nan 0.000 0.558 169 N N 0.426 119.121 118.700 -0.008 0.000 2.331 169 N HA -0.109 4.630 4.740 -0.001 0.000 0.180 169 N C 1.065 176.590 175.510 0.024 0.000 1.019 169 N CA 1.298 54.352 53.050 0.006 0.000 0.881 169 N CB -0.115 38.371 38.487 -0.001 0.000 0.972 169 N HN 0.517 nan 8.380 nan 0.000 0.435 170 L N -1.003 120.234 121.223 0.023 0.000 2.435 170 L HA 0.368 4.708 4.340 -0.001 0.000 0.195 170 L C 0.563 177.487 176.870 0.091 0.000 1.072 170 L CA 0.099 54.973 54.840 0.057 0.000 0.833 170 L CB -0.005 42.075 42.059 0.036 0.000 1.081 170 L HN -0.061 nan 8.230 nan 0.000 0.485 171 L N 0.575 121.831 121.223 0.055 0.000 2.329 171 L HA 0.353 4.692 4.340 -0.001 0.000 0.279 171 L C 0.551 177.457 176.870 0.061 0.000 1.014 171 L CA -0.592 54.295 54.840 0.078 0.000 0.814 171 L CB 1.901 43.980 42.059 0.034 0.000 1.257 171 L HN 0.179 nan 8.230 nan 0.000 0.424 172 T N -1.925 112.682 114.554 0.088 0.000 2.619 172 T HA -0.003 4.346 4.350 -0.001 0.000 0.330 172 T C 0.969 175.684 174.700 0.026 0.000 1.037 172 T CA -0.064 62.069 62.100 0.056 0.000 1.005 172 T CB 1.004 69.913 68.868 0.069 0.000 1.084 172 T HN 0.672 nan 8.240 nan 0.000 0.521 173 E N 0.662 120.868 120.200 0.011 0.000 1.998 173 E HA -0.128 4.221 4.350 -0.001 0.000 0.196 173 E C 2.122 178.707 176.600 -0.024 0.000 1.003 173 E CA 1.655 58.050 56.400 -0.007 0.000 0.829 173 E CB -0.555 29.140 29.700 -0.010 0.000 0.777 173 E HN 0.693 nan 8.360 nan 0.000 0.460 174 K N 0.249 120.631 120.400 -0.030 0.000 2.160 174 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 174 K C 2.234 178.753 176.600 -0.134 0.000 1.047 174 K CA 1.755 57.999 56.287 -0.071 0.000 0.930 174 K CB -0.191 32.275 32.500 -0.057 0.000 0.720 174 K HN 0.279 nan 8.250 nan 0.000 0.450 175 Q N -0.189 119.567 119.800 -0.074 0.000 2.079 175 Q HA -0.124 4.215 4.340 -0.001 0.000 0.200 175 Q C 1.969 177.876 176.000 -0.154 0.000 0.974 175 Q CA 1.492 57.230 55.803 -0.108 0.000 0.840 175 Q CB -0.065 28.756 28.738 0.139 0.000 0.898 175 Q HN 0.250 nan 8.270 nan 0.000 0.430 176 K N 0.410 120.782 120.400 -0.046 0.000 2.026 176 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 176 K C 2.119 178.706 176.600 -0.022 0.000 1.048 176 K CA 0.910 57.217 56.287 0.033 0.000 0.929 176 K CB -0.275 32.263 32.500 0.062 0.000 0.713 176 K HN 0.095 nan 8.250 nan 0.000 0.439 177 L N 1.962 123.139 121.223 -0.076 0.000 2.013 177 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 177 L C 2.191 178.939 176.870 -0.203 0.000 1.073 177 L CA 1.711 56.488 54.840 -0.105 0.000 0.753 177 L CB -0.426 41.571 42.059 -0.103 0.000 0.890 177 L HN 0.082 nan 8.230 nan 0.000 0.432 178 R N -0.902 119.399 120.500 -0.331 0.000 2.080 178 R HA -0.114 4.225 4.340 -0.001 0.000 0.236 178 R C 2.061 178.115 176.300 -0.409 0.000 1.137 178 R CA 1.842 57.649 56.100 -0.489 0.000 0.943 178 R CB -0.801 28.878 30.300 -1.034 0.000 0.846 178 R HN 0.375 nan 8.270 nan 0.000 0.431 179 V N 1.685 121.371 119.914 -0.380 0.000 2.970 179 V HA -0.183 3.936 4.120 -0.001 0.000 0.260 179 V C 2.382 178.130 176.094 -0.575 0.000 1.100 179 V CA 1.361 63.447 62.300 -0.357 0.000 1.122 179 V CB -0.529 31.127 31.823 -0.278 0.000 0.721 179 V HN 0.343 nan 8.190 nan 0.000 0.483 180 K N 0.510 120.601 120.400 -0.516 0.000 2.025 180 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 180 K C 2.221 178.648 176.600 -0.288 0.000 1.049 180 K CA 1.118 57.091 56.287 -0.523 0.000 0.933 180 K CB -0.068 32.367 32.500 -0.108 0.000 0.714 180 K HN 0.231 nan 8.250 nan 0.000 0.438 181 K N 0.783 121.052 120.400 -0.218 0.000 2.211 181 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 181 K C 2.104 178.599 176.600 -0.175 0.000 1.047 181 K CA 1.110 57.299 56.287 -0.163 0.000 0.935 181 K CB -0.145 32.266 32.500 -0.147 0.000 0.728 181 K HN 0.333 nan 8.250 nan 0.000 0.452 182 I N -0.055 120.386 120.570 -0.214 0.000 2.206 182 I HA -0.259 3.910 4.170 -0.001 0.000 0.239 182 I C 2.679 178.679 176.117 -0.195 0.000 1.078 182 I CA 0.931 62.110 61.300 -0.201 0.000 1.367 182 I CB -0.567 37.310 38.000 -0.205 0.000 1.078 182 I HN 0.299 nan 8.210 nan 0.000 0.413 183 H N 2.533 121.390 119.070 -0.356 0.000 2.267 183 H HA -0.235 4.320 4.556 -0.001 0.000 0.291 183 H C 0.733 175.951 175.328 -0.182 0.000 1.094 183 H CA 2.034 57.893 56.048 -0.315 0.000 1.227 183 H CB -0.050 29.375 29.762 -0.563 0.000 1.351 183 H HN 0.478 nan 8.280 nan 0.000 0.483 184 E N 1.052 121.085 120.200 -0.279 0.000 2.232 184 E HA 0.097 4.446 4.350 -0.001 0.000 0.296 184 E C -0.545 175.953 176.600 -0.171 0.000 1.372 184 E CA -0.388 55.860 56.400 -0.253 0.000 1.527 184 E CB -0.257 29.401 29.700 -0.071 0.000 1.424 184 E HN 0.188 nan 8.360 nan 0.000 0.485 185 N N 2.301 120.889 118.700 -0.186 0.000 2.491 185 N HA -0.018 4.722 4.740 -0.001 0.000 0.274 185 N C 0.720 176.156 175.510 -0.123 0.000 1.023 185 N CA -0.414 52.556 53.050 -0.134 0.000 0.902 185 N CB 1.465 39.873 38.487 -0.133 0.000 1.267 185 N HN 0.433 nan 8.380 nan 0.000 0.503 186 E N 2.744 122.886 120.200 -0.096 0.000 2.147 186 E HA -0.236 4.113 4.350 -0.001 0.000 0.199 186 E C 0.501 177.057 176.600 -0.073 0.000 1.005 186 E CA 1.165 57.517 56.400 -0.079 0.000 0.810 186 E CB 0.058 29.723 29.700 -0.059 0.000 0.736 186 E HN 0.343 nan 8.360 nan 0.000 0.460 187 K N 1.012 121.369 120.400 -0.072 0.000 2.288 187 K HA -0.018 4.302 4.320 -0.001 0.000 0.201 187 K C 0.990 177.546 176.600 -0.073 0.000 1.048 187 K CA 0.261 56.510 56.287 -0.063 0.000 0.956 187 K CB -0.380 32.086 32.500 -0.056 0.000 0.746 187 K HN 0.164 nan 8.250 nan 0.000 0.461 188 R N 2.063 122.505 120.500 -0.097 0.000 2.486 188 R HA -0.078 4.261 4.340 -0.001 0.000 0.303 188 R C -0.279 175.975 176.300 -0.078 0.000 0.958 188 R CA -0.099 55.935 56.100 -0.109 0.000 1.077 188 R CB -0.020 30.198 30.300 -0.138 0.000 0.921 188 R HN -0.092 nan 8.270 nan 0.000 0.406 189 L N 4.707 125.893 121.223 -0.062 0.000 2.455 189 L HA 0.078 4.417 4.340 -0.001 0.000 0.272 189 L C -0.182 176.685 176.870 -0.004 0.000 1.174 189 L CA 0.568 55.379 54.840 -0.049 0.000 0.869 189 L CB 0.792 42.815 42.059 -0.060 0.000 1.130 189 L HN 0.664 nan 8.230 nan 0.000 0.474 190 E N 3.258 123.473 120.200 0.024 0.000 2.409 190 E HA 0.389 4.738 4.350 -0.001 0.000 0.257 190 E C -0.199 176.527 176.600 0.209 0.000 1.150 190 E CA -0.193 56.255 56.400 0.079 0.000 0.942 190 E CB 0.440 30.183 29.700 0.073 0.000 0.979 190 E HN 0.831 nan 8.360 nan 0.000 0.447 191 A N 0.975 123.884 122.820 0.149 0.000 2.351 191 A HA 0.637 4.957 4.320 -0.001 0.000 0.257 191 A C 0.391 178.010 177.584 0.059 0.000 1.087 191 A CA 0.569 52.688 52.037 0.136 0.000 0.798 191 A CB 0.563 19.605 19.000 0.070 0.000 1.033 191 A HN 0.643 nan 8.150 nan 0.000 0.488 192 G N 0.053 108.759 108.800 -0.158 0.000 2.336 192 G HA2 0.372 4.331 3.960 -0.001 0.000 0.300 192 G HA3 0.372 4.331 3.960 -0.001 0.000 0.300 192 G C -1.627 172.893 174.900 -0.633 0.000 1.375 192 G CA -0.373 44.502 45.100 -0.376 0.000 0.885 192 G HN 0.854 nan 8.290 nan 0.000 0.599 193 D N 0.338 120.497 120.400 -0.402 0.000 2.352 193 D HA 0.462 5.101 4.640 -0.001 0.000 0.245 193 D C 0.024 176.148 176.300 -0.295 0.000 1.224 193 D CA 0.014 53.855 54.000 -0.265 0.000 0.879 193 D CB 0.111 40.843 40.800 -0.114 0.000 1.057 193 D HN 0.333 nan 8.370 nan 0.000 0.491 194 H N 4.185 123.268 119.070 0.021 0.000 2.472 194 H HA 0.368 4.924 4.556 -0.001 0.000 0.338 194 H C -1.990 173.345 175.328 0.012 0.000 1.133 194 H CA -2.208 53.852 56.048 0.020 0.000 1.216 194 H CB 1.141 30.921 29.762 0.030 0.000 1.497 194 H HN 0.416 nan 8.280 nan 0.000 0.500 195 P HA -0.075 nan 4.420 nan 0.000 0.268 195 P C 1.291 178.631 177.300 0.066 0.000 1.204 195 P CA -0.038 63.107 63.100 0.076 0.000 0.768 195 P CB 1.469 33.205 31.700 0.060 0.000 0.842 196 V N 3.401 123.337 119.914 0.036 0.000 2.439 196 V HA -0.320 3.799 4.120 -0.001 0.000 0.253 196 V C 2.333 178.438 176.094 0.017 0.000 1.074 196 V CA 2.770 65.080 62.300 0.016 0.000 1.076 196 V CB -0.987 30.834 31.823 -0.003 0.000 0.664 196 V HN 0.738 nan 8.190 nan 0.000 0.461 197 E N -0.117 120.097 120.200 0.023 0.000 2.031 197 E HA -0.285 4.064 4.350 -0.001 0.000 0.193 197 E C 2.214 178.829 176.600 0.025 0.000 0.994 197 E CA 1.805 58.217 56.400 0.021 0.000 0.800 197 E CB -0.753 28.959 29.700 0.020 0.000 0.752 197 E HN 0.521 nan 8.360 nan 0.000 0.447 198 L N 1.472 122.712 121.223 0.028 0.000 1.989 198 L HA -0.133 4.207 4.340 -0.001 0.000 0.211 198 L C 2.337 179.219 176.870 0.020 0.000 1.071 198 L CA 1.693 56.538 54.840 0.009 0.000 0.749 198 L CB -0.595 41.456 42.059 -0.013 0.000 0.890 198 L HN 0.240 nan 8.230 nan 0.000 0.431 199 L N -0.568 120.682 121.223 0.045 0.000 2.189 199 L HA -0.241 4.098 4.340 -0.001 0.000 0.214 199 L C 2.583 179.488 176.870 0.059 0.000 1.097 199 L CA 1.160 56.038 54.840 0.064 0.000 0.764 199 L CB -1.052 41.041 42.059 0.056 0.000 0.900 199 L HN 0.459 nan 8.230 nan 0.000 0.436 200 A N 0.036 122.881 122.820 0.042 0.000 1.855 200 A HA -0.181 4.138 4.320 -0.001 0.000 0.213 200 A C 2.357 180.007 177.584 0.110 0.000 1.195 200 A CA 1.234 53.305 52.037 0.056 0.000 0.610 200 A CB -0.426 18.589 19.000 0.025 0.000 0.837 200 A HN 0.209 nan 8.150 nan 0.000 0.444 201 R N 0.488 121.032 120.500 0.074 0.000 2.127 201 R HA -0.146 4.193 4.340 -0.001 0.000 0.238 201 R C 1.863 178.219 176.300 0.093 0.000 1.134 201 R CA 1.788 57.929 56.100 0.069 0.000 0.975 201 R CB -0.585 29.737 30.300 0.037 0.000 0.865 201 R HN 0.683 nan 8.270 nan 0.000 0.447 202 D N -1.148 119.319 120.400 0.112 0.000 2.117 202 D HA -0.190 4.449 4.640 -0.001 0.000 0.198 202 D C 1.642 178.100 176.300 0.264 0.000 0.982 202 D CA 0.910 55.003 54.000 0.155 0.000 0.828 202 D CB -0.074 40.823 40.800 0.162 0.000 0.967 202 D HN 0.228 nan 8.370 nan 0.000 0.464 203 F N 2.011 122.025 119.950 0.107 0.000 2.120 203 F HA -0.171 4.355 4.527 -0.001 0.000 0.300 203 F C 2.207 178.109 175.800 0.169 0.000 1.095 203 F CA 1.701 59.740 58.000 0.066 0.000 1.249 203 F CB -0.138 38.767 39.000 -0.159 0.000 0.995 203 F HN -0.013 nan 8.300 nan 0.000 0.480 204 E N -0.439 119.825 120.200 0.107 0.000 2.046 204 E HA -0.215 4.134 4.350 -0.001 0.000 0.190 204 E C 1.948 178.544 176.600 -0.006 0.000 0.982 204 E CA 1.135 57.533 56.400 -0.004 0.000 0.800 204 E CB -0.264 29.463 29.700 0.045 0.000 0.756 204 E HN 0.057 nan 8.360 nan 0.000 0.449 205 K N 0.639 121.062 120.400 0.038 0.000 2.442 205 K HA -0.005 4.314 4.320 -0.001 0.000 0.198 205 K C 0.334 176.953 176.600 0.032 0.000 1.042 205 K CA 0.670 56.974 56.287 0.029 0.000 0.958 205 K CB 0.254 32.772 32.500 0.029 0.000 0.766 205 K HN -0.038 nan 8.250 nan 0.000 0.474 206 N N -0.803 117.936 118.700 0.064 0.000 2.547 206 N HA -0.012 4.727 4.740 -0.001 0.000 0.285 206 N C -0.171 175.383 175.510 0.073 0.000 1.600 206 N CA -0.132 52.945 53.050 0.046 0.000 0.872 206 N CB 0.182 38.681 38.487 0.020 0.000 1.412 206 N HN 0.060 nan 8.380 nan 0.000 0.489 207 Y N 1.999 122.211 120.300 -0.147 0.000 2.114 207 Y HA -0.260 4.289 4.550 -0.001 0.000 0.282 207 Y C 2.021 177.880 175.900 -0.070 0.000 1.165 207 Y CA 2.302 60.229 58.100 -0.288 0.000 1.148 207 Y CB -0.247 37.988 38.460 -0.375 0.000 0.972 207 Y HN 0.198 nan 8.280 nan 0.000 0.504 208 N N -0.289 118.353 118.700 -0.097 0.000 2.348 208 N HA -0.234 4.505 4.740 -0.001 0.000 0.185 208 N C 1.818 177.219 175.510 -0.181 0.000 1.019 208 N CA 1.277 54.223 53.050 -0.173 0.000 0.880 208 N CB -0.328 38.135 38.487 -0.042 0.000 0.965 208 N HN 0.532 nan 8.380 nan 0.000 0.437 209 M N -1.023 118.453 119.600 -0.208 0.000 2.619 209 M HA -0.056 4.423 4.480 -0.001 0.000 0.251 209 M C 0.326 176.371 176.300 -0.424 0.000 1.106 209 M CA 0.995 56.102 55.300 -0.322 0.000 1.086 209 M CB 0.154 32.503 32.600 -0.418 0.000 1.465 209 M HN 0.294 nan 8.290 nan 0.000 0.506 210 Y N -1.463 118.774 120.300 -0.105 0.000 2.462 210 Y HA 0.184 4.733 4.550 -0.001 0.000 0.253 210 Y C 1.689 177.582 175.900 -0.012 0.000 1.095 210 Y CA -0.001 58.090 58.100 -0.014 0.000 1.283 210 Y CB -0.073 38.471 38.460 0.139 0.000 1.138 210 Y HN 0.091 nan 8.280 nan 0.000 0.522 211 I N -0.780 119.801 120.570 0.018 0.000 2.163 211 I HA -0.355 3.814 4.170 -0.001 0.000 0.243 211 I C 2.202 178.531 176.117 0.352 0.000 1.085 211 I CA 1.859 63.229 61.300 0.118 0.000 1.347 211 I CB -0.424 37.584 38.000 0.013 0.000 1.044 211 I HN 0.190 nan 8.210 nan 0.000 0.408 212 F N 2.331 122.354 119.950 0.121 0.000 2.098 212 F HA -0.016 4.510 4.527 -0.001 0.000 0.294 212 F C -0.603 175.327 175.800 0.218 0.000 1.107 212 F CA 1.104 59.196 58.000 0.152 0.000 1.234 212 F CB -1.709 37.302 39.000 0.018 0.000 1.002 212 F HN -0.063 nan 8.300 nan 0.000 0.472 213 P HA -0.195 nan 4.420 nan 0.000 0.216 213 P C 2.138 179.491 177.300 0.089 0.000 1.153 213 P CA 2.006 65.096 63.100 -0.017 0.000 0.858 213 P CB -0.078 31.637 31.700 0.025 0.000 0.789 214 V N -1.240 118.753 119.914 0.131 0.000 2.343 214 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 214 V C 2.150 178.434 176.094 0.318 0.000 1.051 214 V CA 2.068 64.475 62.300 0.179 0.000 1.036 214 V CB -1.324 30.562 31.823 0.106 0.000 0.654 214 V HN 0.204 nan 8.190 nan 0.000 0.451 215 H N -2.534 116.637 119.070 0.168 0.000 2.395 215 H HA -0.182 4.373 4.556 -0.001 0.000 0.299 215 H C 1.854 177.170 175.328 -0.021 0.000 1.070 215 H CA 2.132 58.232 56.048 0.087 0.000 1.356 215 H CB -0.176 29.609 29.762 0.037 0.000 1.401 215 H HN 0.587 nan 8.280 nan 0.000 0.524 216 W N 1.885 122.995 121.300 -0.317 0.000 2.333 216 W HA -0.257 4.402 4.660 -0.001 0.000 0.316 216 W C 2.583 178.992 176.519 -0.183 0.000 1.215 216 W CA 1.906 59.003 57.345 -0.413 0.000 1.278 216 W CB -0.409 28.591 29.460 -0.768 0.000 1.154 216 W HN 0.129 nan 8.180 nan 0.000 0.486 217 Q N -0.128 119.629 119.800 -0.071 0.000 2.112 217 Q HA -0.301 4.038 4.340 -0.001 0.000 0.206 217 Q C 2.179 177.911 176.000 -0.447 0.000 0.987 217 Q CA 2.485 58.146 55.803 -0.236 0.000 0.858 217 Q CB -1.273 27.609 28.738 0.239 0.000 0.905 217 Q HN 0.445 nan 8.270 nan 0.000 0.420 218 F N -0.297 119.276 119.950 -0.629 0.000 2.134 218 F HA -0.039 4.488 4.527 -0.001 0.000 0.299 218 F C 1.902 177.319 175.800 -0.638 0.000 1.097 218 F CA 1.991 59.401 58.000 -0.985 0.000 1.264 218 F CB -0.736 37.650 39.000 -1.023 0.000 1.001 218 F HN 0.186 nan 8.300 nan 0.000 0.479 219 G N -0.389 108.254 108.800 -0.261 0.000 2.418 219 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 219 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 219 G C 1.472 176.081 174.900 -0.486 0.000 1.158 219 G CA 0.630 45.557 45.100 -0.289 0.000 0.771 219 G HN 0.338 nan 8.290 nan 0.000 0.545 220 Q N -0.097 119.301 119.800 -0.669 0.000 2.181 220 Q HA -0.003 4.336 4.340 -0.001 0.000 0.205 220 Q C 2.644 178.324 176.000 -0.533 0.000 0.980 220 Q CA 0.873 56.279 55.803 -0.661 0.000 0.862 220 Q CB -0.178 28.015 28.738 -0.910 0.000 0.905 220 Q HN 0.526 nan 8.270 nan 0.000 0.429 221 L N -0.231 120.628 121.223 -0.606 0.000 2.221 221 L HA 0.027 4.366 4.340 -0.001 0.000 0.202 221 L C 0.839 177.318 176.870 -0.653 0.000 1.074 221 L CA 0.035 54.520 54.840 -0.591 0.000 0.795 221 L CB -0.046 41.629 42.059 -0.640 0.000 0.960 221 L HN 0.019 nan 8.230 nan 0.000 0.458 222 D N 0.861 120.796 120.400 -0.774 0.000 2.429 222 D HA -0.017 4.623 4.640 -0.001 0.000 0.253 222 D C 0.475 176.481 176.300 -0.490 0.000 1.294 222 D CA 0.591 54.196 54.000 -0.658 0.000 1.063 222 D CB 0.276 40.661 40.800 -0.691 0.000 1.096 222 D HN 0.195 nan 8.370 nan 0.000 0.516 223 Q N 1.488 120.953 119.800 -0.559 0.000 1.988 223 Q HA 0.084 4.423 4.340 -0.001 0.000 0.199 223 Q C -0.568 175.040 176.000 -0.653 0.000 0.767 223 Q CA -0.285 55.162 55.803 -0.593 0.000 0.966 223 Q CB 0.818 29.156 28.738 -0.667 0.000 1.219 223 Q HN 0.429 nan 8.270 nan 0.000 0.432 224 H N 0.502 119.382 119.070 -0.316 0.000 2.439 224 H HA 0.302 4.857 4.556 -0.001 0.000 0.230 224 H C -2.408 172.780 175.328 -0.232 0.000 1.420 224 H CA -1.470 54.372 56.048 -0.344 0.000 1.305 224 H CB 0.671 30.227 29.762 -0.343 0.000 1.667 224 H HN 0.229 nan 8.280 nan 0.000 0.515 225 P HA 0.362 nan 4.420 nan 0.000 0.314 225 P C 0.276 177.481 177.300 -0.158 0.000 1.306 225 P CA -0.790 62.231 63.100 -0.132 0.000 0.782 225 P CB 2.085 33.736 31.700 -0.082 0.000 1.337 226 I N 1.653 122.134 120.570 -0.149 0.000 2.421 226 I HA 0.043 4.212 4.170 -0.001 0.000 0.291 226 I C 0.481 176.556 176.117 -0.069 0.000 1.089 226 I CA 0.709 61.926 61.300 -0.140 0.000 1.354 226 I CB -0.019 37.905 38.000 -0.127 0.000 1.413 226 I HN 0.444 nan 8.210 nan 0.000 0.513 227 D N 3.758 124.130 120.400 -0.047 0.000 2.530 227 D HA 0.089 4.729 4.640 -0.001 0.000 0.290 227 D C 0.889 177.182 176.300 -0.011 0.000 1.398 227 D CA 0.379 54.404 54.000 0.043 0.000 0.848 227 D CB 0.349 41.236 40.800 0.145 0.000 1.279 227 D HN 0.646 nan 8.370 nan 0.000 0.483 228 G N 0.041 108.792 108.800 -0.082 0.000 2.141 228 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.242 228 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.242 228 G C -0.558 174.179 174.900 -0.272 0.000 0.982 228 G CA 0.308 45.318 45.100 -0.149 0.000 0.662 228 G HN 0.375 nan 8.290 nan 0.000 0.527 229 Y N -0.796 119.528 120.300 0.041 0.000 2.442 229 Y HA 0.657 5.207 4.550 -0.001 0.000 0.344 229 Y C 0.399 176.103 175.900 -0.328 0.000 0.976 229 Y CA -1.221 56.862 58.100 -0.029 0.000 1.040 229 Y CB 1.618 40.047 38.460 -0.051 0.000 1.228 229 Y HN 0.047 nan 8.280 nan 0.000 0.451 230 L N 3.745 124.870 121.223 -0.164 0.000 2.265 230 L HA 0.473 4.812 4.340 -0.001 0.000 0.289 230 L C 0.288 176.993 176.870 -0.274 0.000 1.033 230 L CA -0.580 54.049 54.840 -0.353 0.000 0.814 230 L CB 1.182 42.986 42.059 -0.426 0.000 1.203 230 L HN 0.779 nan 8.230 nan 0.000 0.423 231 S N 0.202 115.677 115.700 -0.375 0.000 2.655 231 S HA 0.079 4.548 4.470 -0.001 0.000 0.265 231 S C 1.091 175.567 174.600 -0.207 0.000 1.240 231 S CA -0.313 57.699 58.200 -0.315 0.000 0.986 231 S CB 0.963 63.978 63.200 -0.307 0.000 0.985 231 S HN 0.733 nan 8.310 nan 0.000 0.562 232 H N 0.429 119.251 119.070 -0.413 0.000 2.422 232 H HA -0.069 4.486 4.556 -0.001 0.000 0.298 232 H C 1.783 176.988 175.328 -0.206 0.000 1.098 232 H CA 2.474 58.328 56.048 -0.322 0.000 1.315 232 H CB -0.527 29.008 29.762 -0.377 0.000 1.382 232 H HN 0.694 nan 8.280 nan 0.000 0.523 233 T N 0.058 114.590 114.554 -0.036 0.000 2.737 233 T HA -0.130 4.219 4.350 -0.001 0.000 0.265 233 T C 1.675 176.426 174.700 0.084 0.000 1.038 233 T CA 1.523 63.723 62.100 0.167 0.000 1.144 233 T CB -0.149 68.966 68.868 0.410 0.000 0.866 233 T HN 0.485 nan 8.240 nan 0.000 0.434 234 E N 0.623 120.819 120.200 -0.005 0.000 2.209 234 E HA -0.051 4.298 4.350 -0.001 0.000 0.196 234 E C 1.700 178.206 176.600 -0.157 0.000 0.993 234 E CA 0.682 57.026 56.400 -0.094 0.000 0.819 234 E CB -0.234 29.316 29.700 -0.250 0.000 0.745 234 E HN 0.409 nan 8.360 nan 0.000 0.477 235 L N -0.056 121.057 121.223 -0.184 0.000 2.599 235 L HA 0.063 4.403 4.340 -0.001 0.000 0.230 235 L C 2.185 179.013 176.870 -0.071 0.000 1.141 235 L CA 0.059 54.781 54.840 -0.196 0.000 0.877 235 L CB -0.094 41.765 42.059 -0.333 0.000 1.009 235 L HN 0.109 nan 8.230 nan 0.000 0.447 236 A N 1.169 123.978 122.820 -0.018 0.000 1.917 236 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 236 A C -0.051 177.588 177.584 0.092 0.000 1.182 236 A CA 1.794 53.868 52.037 0.062 0.000 0.633 236 A CB -1.686 17.364 19.000 0.083 0.000 0.819 236 A HN 0.267 nan 8.150 nan 0.000 0.448 237 P HA -0.125 nan 4.420 nan 0.000 0.218 237 P C 1.001 178.378 177.300 0.128 0.000 1.146 237 P CA 0.846 64.014 63.100 0.113 0.000 0.813 237 P CB -0.129 31.630 31.700 0.098 0.000 0.778 238 L N -1.467 119.834 121.223 0.130 0.000 2.610 238 L HA 0.041 4.380 4.340 -0.001 0.000 0.232 238 L C 1.855 178.777 176.870 0.087 0.000 1.149 238 L CA 0.642 55.571 54.840 0.149 0.000 0.872 238 L CB -0.389 41.859 42.059 0.316 0.000 0.992 238 L HN -0.048 nan 8.230 nan 0.000 0.447 239 R N -0.075 120.464 120.500 0.066 0.000 2.397 239 R HA 0.292 4.631 4.340 -0.001 0.000 0.241 239 R C 0.792 177.069 176.300 -0.038 0.000 0.914 239 R CA -0.140 55.970 56.100 0.017 0.000 1.071 239 R CB 0.568 30.906 30.300 0.064 0.000 1.116 239 R HN 0.155 nan 8.270 nan 0.000 0.524 240 A N 1.958 124.778 122.820 0.000 0.000 2.386 240 A HA 0.230 4.550 4.320 -0.001 0.000 0.248 240 A C -1.615 175.934 177.584 -0.060 0.000 1.082 240 A CA -1.148 50.890 52.037 0.003 0.000 0.789 240 A CB 0.180 19.216 19.000 0.060 0.000 1.025 240 A HN -0.084 nan 8.150 nan 0.000 0.490 241 P HA -0.191 nan 4.420 nan 0.000 0.217 241 P C 1.283 178.535 177.300 -0.080 0.000 1.148 241 P CA 1.178 64.245 63.100 -0.055 0.000 0.834 241 P CB -0.071 31.620 31.700 -0.016 0.000 0.783 242 L N -2.013 119.171 121.223 -0.066 0.000 2.079 242 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 242 L C 0.986 177.664 176.870 -0.320 0.000 1.081 242 L CA 0.586 55.378 54.840 -0.081 0.000 0.752 242 L CB -1.044 41.053 42.059 0.063 0.000 0.896 242 L HN -0.032 nan 8.230 nan 0.000 0.433 243 I N 0.445 120.708 120.570 -0.511 0.000 2.710 243 I HA 0.022 4.191 4.170 -0.001 0.000 0.286 243 I C -2.025 173.796 176.117 -0.494 0.000 1.181 243 I CA -1.498 59.284 61.300 -0.863 0.000 1.430 243 I CB -0.283 37.301 38.000 -0.693 0.000 1.367 243 I HN -0.233 nan 8.210 nan 0.000 0.577 244 P HA 0.171 nan 4.420 nan 0.000 0.271 244 P C -0.203 176.973 177.300 -0.206 0.000 1.233 244 P CA -0.021 62.902 63.100 -0.294 0.000 0.764 244 P CB 0.266 31.795 31.700 -0.285 0.000 0.825 245 M N 1.449 120.949 119.600 -0.168 0.000 2.360 245 M HA -0.246 4.233 4.480 -0.001 0.000 0.202 245 M C 1.449 177.538 176.300 -0.352 0.000 0.390 245 M CA 0.605 55.727 55.300 -0.297 0.000 0.470 245 M CB -1.117 31.411 32.600 -0.121 0.000 1.637 245 M HN 0.464 nan 8.290 nan 0.000 0.885 246 E N 1.798 121.866 120.200 -0.220 0.000 2.187 246 E HA -0.244 4.105 4.350 -0.001 0.000 0.199 246 E C 1.443 177.923 176.600 -0.200 0.000 1.004 246 E CA 2.476 58.801 56.400 -0.125 0.000 0.813 246 E CB -0.770 28.856 29.700 -0.123 0.000 0.736 246 E HN 0.864 nan 8.360 nan 0.000 0.468 247 H N -0.604 118.409 119.070 -0.095 0.000 2.489 247 H HA -0.009 4.547 4.556 -0.001 0.000 0.293 247 H C 1.501 176.739 175.328 -0.149 0.000 1.066 247 H CA 1.220 57.188 56.048 -0.132 0.000 1.305 247 H CB -0.764 28.912 29.762 -0.144 0.000 1.386 247 H HN 0.214 nan 8.280 nan 0.000 0.551 248 c N 1.643 119.997 118.600 -0.410 0.000 2.618 248 c HA 0.038 4.608 4.570 -0.001 0.000 0.264 248 c C 2.630 176.307 174.090 -0.688 0.000 1.334 248 c CA 0.537 56.588 56.329 -0.463 0.000 1.731 248 c CB -0.849 41.304 42.510 -0.596 0.000 1.852 248 c HN 0.629 nan 8.230 nan 0.000 0.566 249 T N 1.412 115.661 114.554 -0.508 0.000 2.607 249 T HA -0.197 4.152 4.350 -0.001 0.000 0.267 249 T C 1.872 176.616 174.700 0.073 0.000 1.049 249 T CA 2.511 64.493 62.100 -0.196 0.000 1.162 249 T CB -0.489 68.479 68.868 0.167 0.000 0.863 249 T HN 0.586 nan 8.240 nan 0.000 0.424 250 T N 1.752 116.339 114.554 0.056 0.000 2.595 250 T HA -0.147 4.202 4.350 -0.001 0.000 0.264 250 T C 2.052 176.784 174.700 0.054 0.000 1.058 250 T CA 1.663 63.823 62.100 0.101 0.000 1.166 250 T CB -0.359 68.581 68.868 0.120 0.000 0.863 250 T HN 0.251 nan 8.240 nan 0.000 0.415 251 R N 0.930 121.423 120.500 -0.012 0.000 2.133 251 R HA -0.181 4.158 4.340 -0.001 0.000 0.245 251 R C 1.997 178.241 176.300 -0.093 0.000 1.137 251 R CA 1.983 58.057 56.100 -0.043 0.000 0.947 251 R CB -1.297 28.967 30.300 -0.060 0.000 0.865 251 R HN 0.437 nan 8.270 nan 0.000 0.437 252 F N 0.066 119.802 119.950 -0.357 0.000 2.046 252 F HA -0.143 4.384 4.527 -0.002 0.000 0.297 252 F C 1.770 177.349 175.800 -0.368 0.000 1.123 252 F CA 1.790 59.499 58.000 -0.485 0.000 1.199 252 F CB -0.760 37.681 39.000 -0.932 0.000 0.972 252 F HN 0.069 nan 8.300 nan 0.000 0.474 253 F N 1.171 120.953 119.950 -0.279 0.000 2.408 253 F HA -0.114 4.412 4.527 -0.002 0.000 0.300 253 F C 2.294 177.959 175.800 -0.226 0.000 1.090 253 F CA 1.436 59.252 58.000 -0.305 0.000 1.427 253 F CB -0.861 38.147 39.000 0.012 0.000 1.070 253 F HN 0.171 nan 8.300 nan 0.000 0.549 254 E N -0.872 119.309 120.200 -0.032 0.000 2.208 254 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 254 E C 2.098 178.638 176.600 -0.101 0.000 0.988 254 E CA 1.336 57.727 56.400 -0.016 0.000 0.828 254 E CB -0.202 29.502 29.700 0.006 0.000 0.763 254 E HN 0.278 nan 8.360 nan 0.000 0.478 255 T N 0.234 114.646 114.554 -0.236 0.000 2.812 255 T HA -0.127 4.222 4.350 -0.001 0.000 0.264 255 T C 2.019 176.539 174.700 -0.300 0.000 1.042 255 T CA 0.923 62.857 62.100 -0.276 0.000 1.140 255 T CB -0.194 68.452 68.868 -0.370 0.000 0.870 255 T HN 0.313 nan 8.240 nan 0.000 0.445 256 c N 1.349 119.691 118.600 -0.430 0.000 2.440 256 c HA 0.001 4.570 4.570 -0.001 0.000 0.278 256 c C 1.573 175.632 174.090 -0.052 0.000 1.295 256 c CA -0.483 55.678 56.329 -0.279 0.000 1.738 256 c CB -0.993 41.358 42.510 -0.265 0.000 1.987 256 c HN 0.523 nan 8.230 nan 0.000 0.492 257 D N 1.398 121.800 120.400 0.003 0.000 2.598 257 D HA 0.041 4.680 4.640 -0.001 0.000 0.231 257 D C 1.223 177.542 176.300 0.031 0.000 1.127 257 D CA 0.141 54.181 54.000 0.066 0.000 1.126 257 D CB -0.441 40.410 40.800 0.085 0.000 1.124 257 D HN 0.406 nan 8.370 nan 0.000 0.485 258 L N 1.135 122.376 121.223 0.029 0.000 1.956 258 L HA -0.216 4.123 4.340 -0.001 0.000 0.216 258 L C 1.807 178.691 176.870 0.024 0.000 1.073 258 L CA 1.655 56.505 54.840 0.016 0.000 0.762 258 L CB -0.572 41.501 42.059 0.022 0.000 0.889 258 L HN 0.373 nan 8.230 nan 0.000 0.433 259 D N -0.892 119.533 120.400 0.042 0.000 2.323 259 D HA -0.145 4.494 4.640 -0.001 0.000 0.239 259 D C 0.422 176.732 176.300 0.017 0.000 1.129 259 D CA -0.073 53.946 54.000 0.031 0.000 0.865 259 D CB -1.058 39.767 40.800 0.041 0.000 0.913 259 D HN 0.311 nan 8.370 nan 0.000 0.517 260 N N 1.266 119.977 118.700 0.019 0.000 2.689 260 N HA -0.189 4.550 4.740 -0.001 0.000 0.263 260 N C -0.427 175.072 175.510 -0.018 0.000 0.987 260 N CA 0.892 53.947 53.050 0.008 0.000 0.782 260 N CB -0.468 38.020 38.487 0.002 0.000 0.903 260 N HN 0.544 nan 8.380 nan 0.000 0.547 261 D N 0.058 120.438 120.400 -0.034 0.000 2.398 261 D HA 0.046 4.685 4.640 -0.001 0.000 0.210 261 D C 0.427 176.588 176.300 -0.232 0.000 1.094 261 D CA 0.077 53.996 54.000 -0.135 0.000 0.839 261 D CB 0.310 41.015 40.800 -0.158 0.000 0.963 261 D HN 0.250 nan 8.370 nan 0.000 0.506 262 K N -0.744 119.616 120.400 -0.066 0.000 3.467 262 K HA -0.164 4.155 4.320 -0.001 0.000 0.309 262 K C -1.060 175.683 176.600 0.238 0.000 1.350 262 K CA 0.556 56.860 56.287 0.028 0.000 0.934 262 K CB -2.570 29.927 32.500 -0.005 0.000 1.312 262 K HN 0.343 nan 8.250 nan 0.000 0.461 263 Y N 0.180 120.527 120.300 0.079 0.000 2.425 263 Y HA 0.480 5.029 4.550 -0.002 0.000 0.344 263 Y C 0.654 176.666 175.900 0.187 0.000 0.969 263 Y CA -2.157 56.008 58.100 0.110 0.000 1.052 263 Y CB 1.222 39.739 38.460 0.094 0.000 1.215 263 Y HN -0.173 nan 8.280 nan 0.000 0.451 264 I N 3.363 124.144 120.570 0.352 0.000 2.312 264 I HA 0.397 4.566 4.170 -0.001 0.000 0.291 264 I C 0.673 177.068 176.117 0.463 0.000 1.031 264 I CA -0.464 61.058 61.300 0.371 0.000 1.293 264 I CB 0.263 38.479 38.000 0.361 0.000 1.403 264 I HN 0.636 nan 8.210 nan 0.000 0.484 265 A N 5.562 128.645 122.820 0.439 0.000 2.246 265 A HA 0.399 4.718 4.320 -0.001 0.000 0.291 265 A C 1.060 178.757 177.584 0.189 0.000 1.103 265 A CA -0.439 51.791 52.037 0.322 0.000 0.844 265 A CB 0.472 19.623 19.000 0.251 0.000 1.136 265 A HN 0.653 nan 8.150 nan 0.000 0.500 266 L N 0.191 121.271 121.223 -0.239 0.000 2.012 266 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 266 L C 1.946 178.736 176.870 -0.133 0.000 1.073 266 L CA 3.169 57.624 54.840 -0.642 0.000 0.748 266 L CB -1.041 40.548 42.059 -0.783 0.000 0.891 266 L HN 0.913 nan 8.230 nan 0.000 0.431 267 D N -1.595 118.785 120.400 -0.033 0.000 2.144 267 D HA -0.225 4.414 4.640 -0.001 0.000 0.199 267 D C 1.750 178.112 176.300 0.104 0.000 0.984 267 D CA 1.558 55.586 54.000 0.046 0.000 0.834 267 D CB -0.488 40.340 40.800 0.047 0.000 0.955 267 D HN 0.528 nan 8.370 nan 0.000 0.465 268 E N -0.344 119.943 120.200 0.144 0.000 2.051 268 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 268 E C 1.796 178.523 176.600 0.212 0.000 0.991 268 E CA 0.863 57.357 56.400 0.157 0.000 0.799 268 E CB -0.376 29.439 29.700 0.191 0.000 0.748 268 E HN 0.478 nan 8.360 nan 0.000 0.449 269 W N 1.893 123.285 121.300 0.153 0.000 2.332 269 W HA -0.223 4.436 4.660 -0.002 0.000 0.321 269 W C 2.223 178.914 176.519 0.287 0.000 1.219 269 W CA 1.997 59.525 57.345 0.305 0.000 1.277 269 W CB -0.523 29.200 29.460 0.439 0.000 1.161 269 W HN 0.058 nan 8.180 nan 0.000 0.476 270 A N 1.455 124.489 122.820 0.357 0.000 1.851 270 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 270 A C 2.362 180.021 177.584 0.125 0.000 1.195 270 A CA 2.855 55.006 52.037 0.190 0.000 0.622 270 A CB -1.773 17.276 19.000 0.081 0.000 0.831 270 A HN 0.430 nan 8.150 nan 0.000 0.444 271 G N -1.523 107.335 108.800 0.096 0.000 2.450 271 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.220 271 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.220 271 G C 1.632 176.521 174.900 -0.018 0.000 1.130 271 G CA 1.210 46.346 45.100 0.060 0.000 0.760 271 G HN 0.576 nan 8.290 nan 0.000 0.557 272 c N -0.441 118.095 118.600 -0.105 0.000 2.432 272 c HA 0.208 4.777 4.570 -0.001 0.000 0.280 272 c C 1.967 175.814 174.090 -0.405 0.000 1.353 272 c CA 0.202 56.352 56.329 -0.298 0.000 1.766 272 c CB -0.951 41.275 42.510 -0.473 0.000 1.924 272 c HN 0.378 nan 8.230 nan 0.000 0.509 273 F N 0.334 120.216 119.950 -0.113 0.000 2.693 273 F HA 0.323 4.849 4.527 -0.002 0.000 0.303 273 F C 1.871 177.557 175.800 -0.189 0.000 1.097 273 F CA 0.767 58.648 58.000 -0.199 0.000 1.330 273 F CB -0.367 38.465 39.000 -0.281 0.000 1.067 273 F HN 0.322 nan 8.300 nan 0.000 0.565 274 G N 0.160 108.994 108.800 0.057 0.000 2.195 274 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.246 274 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.246 274 G C 0.260 175.440 174.900 0.467 0.000 0.984 274 G CA -0.251 44.953 45.100 0.173 0.000 0.633 274 G HN 0.069 nan 8.290 nan 0.000 0.525 275 I N 2.133 122.961 120.570 0.429 0.000 2.598 275 I HA 0.181 4.350 4.170 -0.001 0.000 0.284 275 I C 1.049 177.381 176.117 0.358 0.000 1.140 275 I CA -0.547 61.042 61.300 0.481 0.000 1.420 275 I CB 0.407 38.571 38.000 0.274 0.000 1.387 275 I HN 0.061 nan 8.210 nan 0.000 0.553 276 K N 5.939 126.589 120.400 0.416 0.000 2.485 276 K HA -0.093 4.226 4.320 -0.001 0.000 0.277 276 K C 1.041 177.759 176.600 0.197 0.000 0.990 276 K CA 0.034 56.460 56.287 0.232 0.000 0.994 276 K CB 0.698 33.305 32.500 0.179 0.000 0.906 276 K HN 0.568 nan 8.250 nan 0.000 0.488 277 Q N 2.960 122.839 119.800 0.133 0.000 2.234 277 Q HA -0.207 4.132 4.340 -0.001 0.000 0.206 277 Q C 1.489 177.558 176.000 0.114 0.000 0.980 277 Q CA 1.720 57.590 55.803 0.112 0.000 0.869 277 Q CB 0.197 28.982 28.738 0.079 0.000 0.912 277 Q HN 0.551 nan 8.270 nan 0.000 0.436 278 K N -0.943 119.525 120.400 0.115 0.000 2.228 278 K HA -0.077 4.242 4.320 -0.001 0.000 0.202 278 K C 0.653 177.332 176.600 0.132 0.000 1.051 278 K CA 1.219 57.568 56.287 0.103 0.000 0.960 278 K CB 0.174 32.724 32.500 0.083 0.000 0.743 278 K HN 0.094 nan 8.250 nan 0.000 0.458 279 D N 1.254 121.769 120.400 0.191 0.000 2.328 279 D HA 0.154 4.793 4.640 -0.001 0.000 0.221 279 D C 0.330 176.795 176.300 0.275 0.000 1.072 279 D CA 0.128 54.262 54.000 0.223 0.000 0.850 279 D CB 0.157 41.140 40.800 0.305 0.000 0.922 279 D HN 0.251 nan 8.370 nan 0.000 0.516 280 I N 1.159 121.884 120.570 0.257 0.000 2.529 280 I HA 0.063 4.232 4.170 -0.001 0.000 0.284 280 I C 0.180 176.421 176.117 0.207 0.000 1.082 280 I CA 0.153 61.674 61.300 0.369 0.000 1.406 280 I CB 0.751 38.885 38.000 0.223 0.000 1.405 280 I HN -0.270 nan 8.210 nan 0.000 0.548 281 D N 5.389 125.852 120.400 0.105 0.000 2.763 281 D HA 0.191 4.830 4.640 -0.001 0.000 0.235 281 D C 0.328 176.557 176.300 -0.118 0.000 1.334 281 D CA -0.596 53.342 54.000 -0.104 0.000 0.950 281 D CB 1.442 42.115 40.800 -0.212 0.000 1.433 281 D HN 0.356 nan 8.370 nan 0.000 0.580 282 K N 1.563 121.945 120.400 -0.030 0.000 2.147 282 K HA -0.120 4.199 4.320 -0.001 0.000 0.205 282 K C 1.132 177.723 176.600 -0.014 0.000 1.049 282 K CA 0.802 57.078 56.287 -0.018 0.000 0.936 282 K CB 0.246 32.734 32.500 -0.019 0.000 0.722 282 K HN 0.318 nan 8.250 nan 0.000 0.446 283 D N 1.145 121.530 120.400 -0.025 0.000 2.178 283 D HA -0.120 4.519 4.640 -0.001 0.000 0.201 283 D C 1.542 177.858 176.300 0.027 0.000 0.980 283 D CA 0.841 54.839 54.000 -0.003 0.000 0.842 283 D CB 0.086 40.878 40.800 -0.013 0.000 0.948 283 D HN 0.108 nan 8.370 nan 0.000 0.472 284 L N -0.302 120.912 121.223 -0.015 0.000 2.465 284 L HA -0.056 4.283 4.340 -0.001 0.000 0.224 284 L C 2.239 179.215 176.870 0.176 0.000 1.145 284 L CA 0.213 55.114 54.840 0.101 0.000 0.834 284 L CB -0.084 41.914 42.059 -0.101 0.000 0.944 284 L HN 0.011 nan 8.230 nan 0.000 0.451 285 V N -0.272 119.701 119.914 0.098 0.000 2.300 285 V HA -0.101 4.018 4.120 -0.001 0.000 0.241 285 V C 1.538 177.672 176.094 0.067 0.000 1.034 285 V CA 0.379 62.737 62.300 0.096 0.000 1.021 285 V CB 0.142 32.017 31.823 0.088 0.000 0.662 285 V HN 0.107 nan 8.190 nan 0.000 0.458 286 I N 0.000 120.601 120.570 0.051 0.000 2.984 286 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 286 I CA 0.000 61.318 61.300 0.030 0.000 1.566 286 I CB 0.000 38.010 38.000 0.017 0.000 1.214 286 I HN 0.000 nan 8.210 nan 0.000 0.494