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_B 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 0.000 177.302 177.300 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 -0.343 118.253 118.600 -0.006 0.000 3.228 55 c HA 0.119 4.692 4.570 0.006 0.000 0.290 55 c C 2.275 176.379 174.090 0.023 0.000 1.301 55 c CA 0.119 56.450 56.329 0.003 0.000 1.703 55 c CB -0.090 42.389 42.510 -0.050 0.000 2.141 55 c HN 0.394 nan 8.230 nan 0.000 0.656 56 Q N 1.499 121.300 119.800 0.002 0.000 2.118 56 Q HA -0.238 4.105 4.340 0.006 0.000 0.211 56 Q C 1.478 177.477 176.000 -0.001 0.000 0.998 56 Q CA 1.776 57.572 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 -0.544 118.176 118.700 0.035 0.000 2.409 57 N HA -0.085 4.658 4.740 0.006 0.000 0.179 57 N C 0.280 175.825 175.510 0.060 0.000 1.032 57 N CA 0.541 53.618 53.050 0.045 0.000 0.898 57 N CB -0.129 38.382 38.487 0.040 0.000 0.971 57 N HN 0.232 nan 8.380 nan 0.000 0.441 58 H N 1.795 120.858 119.070 -0.011 0.000 3.086 58 H HA -0.000 4.559 4.556 0.005 0.000 0.265 58 H C -0.458 174.857 175.328 -0.022 0.000 1.092 58 H CA 0.401 56.449 56.048 -0.000 0.000 1.487 58 H CB -0.251 29.503 29.762 -0.013 0.000 1.514 58 H HN 0.119 nan 8.280 nan 0.000 0.497 59 H N 5.197 124.263 119.070 -0.007 0.000 2.685 59 H HA 0.119 4.679 4.556 0.005 0.000 0.286 59 H C -0.105 175.253 175.328 0.050 0.000 1.102 59 H CA -0.348 55.719 56.048 0.030 0.000 1.254 59 H CB -0.077 29.681 29.762 -0.007 0.000 1.397 59 H HN 0.583 nan 8.280 nan 0.000 0.473 60 c N 4.032 122.763 118.600 0.219 0.000 2.604 60 c HA 0.123 4.697 4.570 0.006 0.000 0.396 60 c C 1.103 175.292 174.090 0.165 0.000 1.282 60 c CA -0.536 55.900 56.329 0.179 0.000 2.292 60 c CB 0.522 43.108 42.510 0.126 0.000 2.633 60 c HN 0.694 nan 8.230 nan 0.000 0.620 61 K N 0.789 121.253 120.400 0.108 0.000 2.156 61 K HA 0.135 4.458 4.320 0.006 0.000 0.242 61 K C 0.172 176.843 176.600 0.119 0.000 1.033 61 K CA 0.262 56.603 56.287 0.091 0.000 0.878 61 K CB 0.069 32.579 32.500 0.017 0.000 1.057 61 K HN 0.649 nan 8.250 nan 0.000 0.505 62 H N 0.118 119.098 119.070 -0.150 0.000 3.167 62 H HA 0.096 4.656 4.556 0.006 0.000 0.306 62 H C 1.300 176.544 175.328 -0.140 0.000 0.965 62 H CA 1.594 57.487 56.048 -0.257 0.000 1.408 62 H CB -0.119 29.254 29.762 -0.649 0.000 1.406 62 H HN 0.736 nan 8.280 nan 0.000 0.576 63 G N 2.351 111.151 108.800 0.000 0.000 2.234 63 G HA2 -0.234 3.729 3.960 0.006 0.000 0.235 63 G HA3 -0.234 3.729 3.960 0.006 0.000 0.235 63 G C 0.329 175.235 174.900 0.010 0.000 0.997 63 G CA 0.198 45.325 45.100 0.046 0.000 0.623 63 G HN 0.581 nan 8.290 nan 0.000 0.514 64 K N -0.200 120.206 120.400 0.011 0.000 2.306 64 K HA 0.811 5.134 4.320 0.006 0.000 0.236 64 K C -0.085 176.516 176.600 0.002 0.000 1.013 64 K CA -0.397 55.895 56.287 0.007 0.000 0.857 64 K CB 2.935 35.448 32.500 0.021 0.000 1.214 64 K HN 0.731 nan 8.250 nan 0.000 0.449 65 V N -3.009 116.899 119.914 -0.009 0.000 3.159 65 V HA 0.461 4.585 4.120 0.006 0.000 0.308 65 V C -0.960 175.113 176.094 -0.035 0.000 1.190 65 V CA -1.193 61.093 62.300 -0.023 0.000 1.037 65 V CB 1.593 33.392 31.823 -0.039 0.000 1.060 65 V HN 0.971 nan 8.190 nan 0.000 0.437 66 c N 2.419 120.987 118.600 -0.054 0.000 2.303 66 c HA 0.715 5.288 4.570 0.006 0.000 0.341 66 c C -0.187 173.839 174.090 -0.106 0.000 1.244 66 c CA 0.173 56.435 56.329 -0.111 0.000 1.765 66 c CB -0.987 41.444 42.510 -0.131 0.000 2.379 66 c HN 0.943 nan 8.230 nan 0.000 0.530 67 E N 4.779 124.911 120.200 -0.113 0.000 2.248 67 E HA 0.401 4.754 4.350 0.006 0.000 0.267 67 E C -0.886 175.655 176.600 -0.099 0.000 0.877 67 E CA -0.436 55.913 56.400 -0.085 0.000 0.759 67 E CB 1.935 31.598 29.700 -0.061 0.000 1.182 67 E HN 0.703 nan 8.360 nan 0.000 0.418 68 L N 3.323 124.499 121.223 -0.078 0.000 2.380 68 L HA 0.133 4.476 4.340 0.006 0.000 0.273 68 L C 1.156 177.993 176.870 -0.054 0.000 1.138 68 L CA -0.290 54.507 54.840 -0.072 0.000 0.832 68 L CB 0.298 42.325 42.059 -0.053 0.000 1.124 68 L HN 0.533 nan 8.230 nan 0.000 0.454 69 D N 2.365 122.735 120.400 -0.051 0.000 2.478 69 D HA -0.002 4.642 4.640 0.006 0.000 0.269 69 D C 0.796 177.080 176.300 -0.027 0.000 1.232 69 D CA -0.416 53.562 54.000 -0.036 0.000 1.059 69 D CB 0.724 41.505 40.800 -0.032 0.000 1.104 69 D HN 0.743 nan 8.370 nan 0.000 0.566 70 E N 0.089 120.277 120.200 -0.020 0.000 2.147 70 E HA -0.272 4.082 4.350 0.006 0.000 0.199 70 E C 0.715 177.307 176.600 -0.014 0.000 1.005 70 E CA 1.216 57.607 56.400 -0.015 0.000 0.810 70 E CB -0.484 29.209 29.700 -0.012 0.000 0.736 70 E HN 0.295 nan 8.360 nan 0.000 0.460 71 N N 1.138 119.830 118.700 -0.013 0.000 2.362 71 N HA 0.023 4.766 4.740 0.006 0.000 0.211 71 N C -0.523 174.979 175.510 -0.012 0.000 1.170 71 N CA 0.312 53.356 53.050 -0.010 0.000 0.828 71 N CB -0.041 38.441 38.487 -0.007 0.000 1.034 71 N HN 0.271 nan 8.380 nan 0.000 0.475 72 N N -0.903 117.786 118.700 -0.018 0.000 2.708 72 N HA -0.167 4.576 4.740 0.006 0.000 0.251 72 N C -1.092 174.403 175.510 -0.024 0.000 1.123 72 N CA 1.098 54.136 53.050 -0.021 0.000 0.739 72 N CB -0.868 37.610 38.487 -0.014 0.000 1.113 72 N HN 0.154 nan 8.380 nan 0.000 0.561 73 T N 0.297 114.834 114.554 -0.028 0.000 2.882 73 T HA 0.445 4.798 4.350 0.006 0.000 0.287 73 T C -2.467 172.190 174.700 -0.071 0.000 0.992 73 T CA -1.132 60.951 62.100 -0.030 0.000 1.076 73 T CB 1.741 70.600 68.868 -0.016 0.000 0.961 73 T HN -0.111 nan 8.240 nan 0.000 0.490 74 P HA 0.257 nan 4.420 nan 0.000 0.271 74 P C -0.688 176.413 177.300 -0.331 0.000 1.220 74 P CA -0.206 62.727 63.100 -0.279 0.000 0.768 74 P CB 0.432 31.909 31.700 -0.372 0.000 0.848 75 M N 3.557 122.975 119.600 -0.304 0.000 2.518 75 M HA 0.433 4.917 4.480 0.006 0.000 0.300 75 M C -1.543 174.653 176.300 -0.173 0.000 1.175 75 M CA -0.708 54.482 55.300 -0.183 0.000 0.890 75 M CB 1.620 34.162 32.600 -0.097 0.000 1.710 75 M HN 0.219 nan 8.290 nan 0.000 0.453 76 c N 4.871 123.428 118.600 -0.073 0.000 2.223 76 c HA 0.628 5.202 4.570 0.006 0.000 0.324 76 c C 0.207 174.289 174.090 -0.013 0.000 1.196 76 c CA -0.790 55.527 56.329 -0.019 0.000 1.628 76 c CB -0.544 42.004 42.510 0.064 0.000 2.229 76 c HN 0.619 nan 8.230 nan 0.000 0.486 77 V N 1.280 121.179 119.914 -0.025 0.000 3.096 77 V HA 0.646 4.770 4.120 0.006 0.000 0.319 77 V C 0.284 176.369 176.094 -0.016 0.000 1.103 77 V CA -0.791 61.497 62.300 -0.020 0.000 1.016 77 V CB 0.934 32.741 31.823 -0.027 0.000 1.090 77 V HN 0.774 nan 8.190 nan 0.000 0.449 78 c N 2.477 121.068 118.600 -0.015 0.000 2.653 78 c HA 0.267 4.840 4.570 0.006 0.000 0.421 78 c C 0.642 174.720 174.090 -0.020 0.000 1.334 78 c CA 0.198 56.517 56.329 -0.016 0.000 1.885 78 c CB -0.406 42.092 42.510 -0.019 0.000 2.645 78 c HN 1.032 nan 8.230 nan 0.000 0.601 79 Q N 2.051 121.838 119.800 -0.022 0.000 2.340 79 Q HA 0.080 4.423 4.340 0.006 0.000 0.249 79 Q C -0.046 175.938 176.000 -0.027 0.000 0.957 79 Q CA -0.192 55.593 55.803 -0.030 0.000 0.882 79 Q CB 0.612 29.326 28.738 -0.039 0.000 1.235 79 Q HN 0.715 nan 8.270 nan 0.000 0.439 80 D N 4.660 125.043 120.400 -0.028 0.000 2.339 80 D HA 0.061 4.705 4.640 0.006 0.000 0.256 80 D C -1.611 174.676 176.300 -0.023 0.000 1.214 80 D CA -1.906 52.084 54.000 -0.017 0.000 0.877 80 D CB 1.308 42.099 40.800 -0.015 0.000 1.111 80 D HN 0.409 nan 8.370 nan 0.000 0.478 81 P HA -0.177 nan 4.420 nan 0.000 0.218 81 P C 1.037 178.354 177.300 0.029 0.000 1.146 81 P CA 1.318 64.437 63.100 0.033 0.000 0.813 81 P CB -0.102 31.687 31.700 0.148 0.000 0.778 82 T N -3.234 111.354 114.554 0.056 0.000 3.113 82 T HA 0.007 4.360 4.350 0.006 0.000 0.256 82 T C 1.737 176.443 174.700 0.009 0.000 1.131 82 T CA 0.851 62.997 62.100 0.076 0.000 1.074 82 T CB -0.935 67.972 68.868 0.065 0.000 0.944 82 T HN 0.216 nan 8.240 nan 0.000 0.516 83 S N -0.326 115.350 115.700 -0.041 0.000 2.593 83 S HA 0.180 4.653 4.470 0.006 0.000 0.217 83 S C 0.892 175.435 174.600 -0.096 0.000 0.966 83 S CA -0.682 57.487 58.200 -0.051 0.000 0.914 83 S CB -1.041 62.132 63.200 -0.045 0.000 0.776 83 S HN 0.561 nan 8.310 nan 0.000 0.523 84 c N 3.410 121.891 118.600 -0.198 0.000 2.605 84 c HA 0.505 5.078 4.570 0.006 0.000 0.404 84 c C -2.019 171.975 174.090 -0.160 0.000 1.284 84 c CA -1.272 54.883 56.329 -0.291 0.000 2.199 84 c CB 0.165 42.233 42.510 -0.737 0.000 2.647 84 c HN 0.367 nan 8.230 nan 0.000 0.604 85 P HA 0.275 nan 4.420 nan 0.000 0.271 85 P C -0.571 176.775 177.300 0.077 0.000 1.216 85 P CA 0.209 63.309 63.100 -0.000 0.000 0.776 85 P CB 0.432 32.130 31.700 -0.004 0.000 0.881 86 A N 5.150 128.030 122.820 0.100 0.000 2.462 86 A HA 0.365 4.688 4.320 0.006 0.000 0.243 86 A C -1.831 175.798 177.584 0.073 0.000 1.076 86 A CA -0.987 51.128 52.037 0.129 0.000 0.773 86 A CB -1.030 18.016 19.000 0.076 0.000 1.010 86 A HN 0.452 nan 8.150 nan 0.000 0.493 87 P HA 0.065 nan 4.420 nan 0.000 0.268 87 P C 0.566 177.847 177.300 -0.032 0.000 1.204 87 P CA -0.340 62.740 63.100 -0.033 0.000 0.768 87 P CB 0.610 32.277 31.700 -0.055 0.000 0.842 88 I N 1.203 121.733 120.570 -0.066 0.000 2.233 88 I HA 0.019 4.192 4.170 0.006 0.000 0.243 88 I C 1.520 177.713 176.117 0.126 0.000 1.093 88 I CA 1.546 62.882 61.300 0.061 0.000 1.380 88 I CB -1.372 36.739 38.000 0.185 0.000 1.067 88 I HN 0.525 nan 8.210 nan 0.000 0.413 89 G N -0.850 108.001 108.800 0.086 0.000 2.687 89 G HA2 0.286 4.249 3.960 0.006 0.000 0.291 89 G HA3 0.286 4.249 3.960 0.006 0.000 0.291 89 G C 0.337 175.302 174.900 0.109 0.000 1.420 89 G CA -0.290 44.941 45.100 0.219 0.000 0.796 89 G HN -0.051 nan 8.290 nan 0.000 0.485 90 E N -0.205 120.092 120.200 0.162 0.000 2.187 90 E HA -0.192 4.162 4.350 0.006 0.000 0.199 90 E C 2.087 178.761 176.600 0.123 0.000 1.004 90 E CA 1.661 58.129 56.400 0.113 0.000 0.813 90 E CB -0.304 29.472 29.700 0.127 0.000 0.736 90 E HN 0.573 nan 8.360 nan 0.000 0.468 91 F N 1.165 121.148 119.950 0.055 0.000 2.408 91 F HA -0.030 4.500 4.527 0.005 0.000 0.300 91 F C 1.557 177.397 175.800 0.067 0.000 1.090 91 F CA 0.928 58.966 58.000 0.063 0.000 1.427 91 F CB -0.220 38.815 39.000 0.058 0.000 1.070 91 F HN -0.108 nan 8.300 nan 0.000 0.549 92 E N 0.353 120.128 120.200 -0.708 0.000 2.447 92 E HA 0.028 4.382 4.350 0.006 0.000 0.195 92 E C 0.528 177.015 176.600 -0.190 0.000 1.028 92 E CA -0.061 56.005 56.400 -0.557 0.000 0.876 92 E CB 0.133 29.449 29.700 -0.640 0.000 0.885 92 E HN 0.272 nan 8.360 nan 0.000 0.500 93 K N 0.939 121.273 120.400 -0.111 0.000 2.149 93 K HA 0.167 4.490 4.320 0.006 0.000 0.245 93 K C -0.099 176.490 176.600 -0.018 0.000 1.024 93 K CA -0.160 56.108 56.287 -0.031 0.000 0.899 93 K CB 0.864 33.357 32.500 -0.012 0.000 1.038 93 K HN -0.096 nan 8.250 nan 0.000 0.496 94 V N -2.766 117.136 119.914 -0.019 0.000 3.159 94 V HA 0.609 4.732 4.120 0.006 0.000 0.308 94 V C -1.367 174.633 176.094 -0.156 0.000 1.190 94 V CA -1.154 61.079 62.300 -0.112 0.000 1.037 94 V CB 1.745 33.452 31.823 -0.192 0.000 1.060 94 V HN 0.813 nan 8.190 nan 0.000 0.437 95 c N 2.988 121.360 118.600 -0.379 0.000 2.396 95 c HA 0.862 5.435 4.570 0.006 0.000 0.321 95 c C 0.737 174.552 174.090 -0.458 0.000 1.233 95 c CA 0.517 56.587 56.329 -0.432 0.000 1.440 95 c CB 0.596 42.581 42.510 -0.875 0.000 2.110 95 c HN 1.521 nan 8.230 nan 0.000 0.473 96 S N 4.292 119.883 115.700 -0.182 0.000 2.661 96 S HA 0.272 4.745 4.470 0.006 0.000 0.265 96 S C 0.950 175.501 174.600 -0.081 0.000 1.225 96 S CA -0.239 57.864 58.200 -0.160 0.000 0.986 96 S CB 0.594 63.928 63.200 0.223 0.000 1.008 96 S HN 0.890 nan 8.310 nan 0.000 0.565 97 N N -0.054 118.626 118.700 -0.033 0.000 2.449 97 N HA -0.010 4.733 4.740 0.006 0.000 0.191 97 N C -0.362 175.161 175.510 0.022 0.000 1.161 97 N CA 0.172 53.205 53.050 -0.029 0.000 0.863 97 N CB -0.387 38.004 38.487 -0.160 0.000 0.980 97 N HN 0.575 nan 8.380 nan 0.000 0.458 98 D N 0.132 120.566 120.400 0.057 0.000 2.369 98 D HA 0.006 4.649 4.640 0.006 0.000 0.211 98 D C 0.004 176.339 176.300 0.058 0.000 1.077 98 D CA -0.199 53.839 54.000 0.064 0.000 0.842 98 D CB -0.187 40.666 40.800 0.089 0.000 0.947 98 D HN 0.091 nan 8.370 nan 0.000 0.509 99 N N 1.123 119.855 118.700 0.052 0.000 2.776 99 N HA -0.148 4.595 4.740 0.006 0.000 0.249 99 N C -1.079 174.447 175.510 0.027 0.000 1.111 99 N CA 0.528 53.606 53.050 0.046 0.000 0.711 99 N CB -0.657 37.870 38.487 0.068 0.000 1.065 99 N HN 0.032 nan 8.380 nan 0.000 0.556 100 K N 0.633 121.055 120.400 0.037 0.000 2.389 100 K HA 0.226 4.549 4.320 0.006 0.000 0.261 100 K C -0.172 176.418 176.600 -0.017 0.000 1.014 100 K CA -0.362 55.911 56.287 -0.024 0.000 0.920 100 K CB 1.230 33.697 32.500 -0.055 0.000 1.149 100 K HN 0.223 nan 8.250 nan 0.000 0.444 101 T N 3.952 118.466 114.554 -0.067 0.000 2.761 101 T HA 0.218 4.571 4.350 0.006 0.000 0.287 101 T C -0.102 174.546 174.700 -0.085 0.000 0.931 101 T CA -0.069 62.008 62.100 -0.037 0.000 1.164 101 T CB -0.448 68.400 68.868 -0.035 0.000 0.876 101 T HN 0.168 nan 8.240 nan 0.000 0.534 102 F N 3.405 123.311 119.950 -0.073 0.000 2.370 102 F HA 0.328 4.858 4.527 0.005 0.000 0.324 102 F C 1.644 177.391 175.800 -0.089 0.000 1.116 102 F CA -0.813 57.159 58.000 -0.046 0.000 1.123 102 F CB 0.834 39.868 39.000 0.056 0.000 1.238 102 F HN 0.518 nan 8.300 nan 0.000 0.536 103 D N -0.100 120.295 120.400 -0.008 0.000 2.218 103 D HA -0.037 4.606 4.640 0.006 0.000 0.204 103 D C 0.222 176.549 176.300 0.044 0.000 0.976 103 D CA 1.270 55.179 54.000 -0.152 0.000 0.853 103 D CB 0.125 40.542 40.800 -0.640 0.000 0.939 103 D HN 0.416 nan 8.370 nan 0.000 0.481 104 S N -2.874 112.959 115.700 0.221 0.000 2.611 104 S HA 0.152 4.625 4.470 0.006 0.000 0.270 104 S C 0.769 175.490 174.600 0.203 0.000 1.131 104 S CA -0.062 58.257 58.200 0.198 0.000 0.826 104 S CB 1.095 64.445 63.200 0.248 0.000 1.095 104 S HN -0.065 nan 8.310 nan 0.000 0.461 105 S N -0.027 115.754 115.700 0.135 0.000 2.400 105 S HA -0.158 4.316 4.470 0.006 0.000 0.232 105 S C 2.091 176.884 174.600 0.323 0.000 1.025 105 S CA 1.438 59.755 58.200 0.196 0.000 0.993 105 S CB -1.202 62.184 63.200 0.310 0.000 0.808 105 S HN 1.161 nan 8.310 nan 0.000 0.478 106 c N 1.955 120.666 118.600 0.185 0.000 2.413 106 c HA -0.097 4.476 4.570 0.006 0.000 0.277 106 c C 2.497 176.630 174.090 0.072 0.000 1.228 106 c CA 1.712 58.088 56.329 0.079 0.000 1.731 106 c CB -1.775 40.688 42.510 -0.079 0.000 2.042 106 c HN 0.774 nan 8.230 nan 0.000 0.468 107 H N -1.161 117.969 119.070 0.101 0.000 2.289 107 H HA -0.162 4.397 4.556 0.005 0.000 0.296 107 H C 1.987 177.364 175.328 0.082 0.000 1.091 107 H CA 2.747 58.867 56.048 0.121 0.000 1.274 107 H CB -0.587 29.285 29.762 0.184 0.000 1.364 107 H HN 0.634 nan 8.280 nan 0.000 0.490 108 F N 0.488 120.398 119.950 -0.067 0.000 2.069 108 F HA -0.251 4.279 4.527 0.005 0.000 0.298 108 F C 1.689 177.155 175.800 -0.557 0.000 1.113 108 F CA 1.403 58.967 58.000 -0.727 0.000 1.214 108 F CB -0.597 37.768 39.000 -1.058 0.000 0.978 108 F HN 0.030 nan 8.300 nan 0.000 0.474 109 F N 0.480 120.323 119.950 -0.180 0.000 2.365 109 F HA -0.027 4.503 4.527 0.005 0.000 0.300 109 F C 2.426 178.088 175.800 -0.229 0.000 1.090 109 F CA 0.857 58.714 58.000 -0.238 0.000 1.408 109 F CB -1.344 37.633 39.000 -0.038 0.000 1.060 109 F HN 0.121 nan 8.300 nan 0.000 0.534 110 A N -0.300 122.502 122.820 -0.028 0.000 1.872 110 A HA -0.112 4.211 4.320 0.006 0.000 0.214 110 A C 2.281 179.816 177.584 -0.083 0.000 1.187 110 A CA 2.001 54.018 52.037 -0.033 0.000 0.614 110 A CB -1.202 17.790 19.000 -0.013 0.000 0.826 110 A HN 0.296 nan 8.150 nan 0.000 0.442 111 T N 0.024 114.507 114.554 -0.118 0.000 2.595 111 T HA -0.191 4.162 4.350 0.006 0.000 0.264 111 T C 1.993 176.555 174.700 -0.230 0.000 1.058 111 T CA 1.736 63.771 62.100 -0.108 0.000 1.166 111 T CB -0.289 68.588 68.868 0.016 0.000 0.863 111 T HN 0.544 nan 8.240 nan 0.000 0.415 112 K N 0.302 120.400 120.400 -0.502 0.000 2.160 112 K HA -0.167 4.156 4.320 0.006 0.000 0.206 112 K C 2.620 179.076 176.600 -0.239 0.000 1.047 112 K CA 1.236 57.232 56.287 -0.485 0.000 0.930 112 K CB -0.579 31.415 32.500 -0.842 0.000 0.720 112 K HN 0.402 nan 8.250 nan 0.000 0.450 113 c N 1.393 119.895 118.600 -0.163 0.000 2.401 113 c HA -0.162 4.411 4.570 0.006 0.000 0.276 113 c C 2.783 176.834 174.090 -0.065 0.000 1.233 113 c CA 2.214 58.497 56.329 -0.077 0.000 1.753 113 c CB -1.305 41.180 42.510 -0.041 0.000 2.029 113 c HN 0.752 nan 8.230 nan 0.000 0.478 114 T N -1.181 113.334 114.554 -0.065 0.000 3.025 114 T HA -0.082 4.271 4.350 0.006 0.000 0.270 114 T C 1.054 175.730 174.700 -0.040 0.000 1.126 114 T CA 1.038 63.112 62.100 -0.043 0.000 1.105 114 T CB -0.386 68.461 68.868 -0.034 0.000 0.884 114 T HN 0.363 nan 8.240 nan 0.000 0.522 115 L N 0.967 122.154 121.223 -0.060 0.000 2.653 115 L HA 0.377 4.720 4.340 0.006 0.000 0.231 115 L C 0.889 177.742 176.870 -0.029 0.000 1.153 115 L CA -0.161 54.653 54.840 -0.044 0.000 0.933 115 L CB -0.591 41.428 42.059 -0.066 0.000 1.175 115 L HN 0.327 nan 8.230 nan 0.000 0.473 116 E N 0.081 120.259 120.200 -0.036 0.000 2.529 116 E HA 0.166 4.519 4.350 0.006 0.000 0.259 116 E C 1.259 177.878 176.600 0.031 0.000 0.966 116 E CA 1.027 57.408 56.400 -0.032 0.000 0.937 116 E CB 0.414 30.100 29.700 -0.024 0.000 0.923 116 E HN 0.416 nan 8.360 nan 0.000 0.468 117 G N 3.511 112.370 108.800 0.098 0.000 2.417 117 G HA2 -0.306 3.657 3.960 0.006 0.000 0.233 117 G HA3 -0.306 3.657 3.960 0.006 0.000 0.233 117 G C 0.588 175.649 174.900 0.268 0.000 1.103 117 G CA 0.325 45.572 45.100 0.244 0.000 0.647 117 G HN 0.564 nan 8.290 nan 0.000 0.512 118 T N 1.488 116.144 114.554 0.170 0.000 2.937 118 T HA 0.305 4.659 4.350 0.006 0.000 0.316 118 T C 1.442 176.244 174.700 0.169 0.000 1.079 118 T CA 0.887 63.054 62.100 0.112 0.000 1.131 118 T CB 1.675 70.577 68.868 0.057 0.000 1.000 118 T HN 0.531 nan 8.240 nan 0.000 0.549 119 K N 2.185 122.600 120.400 0.025 0.000 2.097 119 K HA -0.098 4.225 4.320 0.006 0.000 0.205 119 K C 2.196 178.822 176.600 0.043 0.000 1.050 119 K CA 1.195 57.467 56.287 -0.025 0.000 0.938 119 K CB -0.019 32.448 32.500 -0.055 0.000 0.718 119 K HN 0.470 nan 8.250 nan 0.000 0.442 120 K N -0.164 120.256 120.400 0.034 0.000 2.057 120 K HA -0.110 4.213 4.320 0.006 0.000 0.207 120 K C 2.047 178.655 176.600 0.012 0.000 1.049 120 K CA 1.612 57.910 56.287 0.019 0.000 0.931 120 K CB -0.295 32.209 32.500 0.007 0.000 0.714 120 K HN 0.331 nan 8.250 nan 0.000 0.440 121 G N -0.313 108.503 108.800 0.027 0.000 2.402 121 G HA2 -0.240 3.723 3.960 0.006 0.000 0.216 121 G HA3 -0.240 3.723 3.960 0.006 0.000 0.216 121 G C 1.006 175.866 174.900 -0.067 0.000 1.162 121 G CA 0.970 46.049 45.100 -0.036 0.000 0.777 121 G HN 0.379 nan 8.290 nan 0.000 0.539 122 H N 0.463 119.493 119.070 -0.067 0.000 2.457 122 H HA 0.032 4.592 4.556 0.006 0.000 0.297 122 H C 2.447 177.742 175.328 -0.056 0.000 1.092 122 H CA 1.488 57.518 56.048 -0.030 0.000 1.309 122 H CB 0.174 29.941 29.762 0.009 0.000 1.382 122 H HN 0.352 nan 8.280 nan 0.000 0.535 123 K N -0.269 120.159 120.400 0.046 0.000 2.314 123 K HA 0.047 4.370 4.320 0.006 0.000 0.198 123 K C 0.113 176.651 176.600 -0.102 0.000 1.045 123 K CA -0.171 56.135 56.287 0.031 0.000 0.988 123 K CB 0.263 32.790 32.500 0.046 0.000 0.783 123 K HN 0.033 nan 8.250 nan 0.000 0.484 124 L N 2.728 123.833 121.223 -0.196 0.000 2.477 124 L HA 0.010 4.354 4.340 0.006 0.000 0.272 124 L C -0.785 175.896 176.870 -0.315 0.000 1.157 124 L CA 0.965 55.704 54.840 -0.168 0.000 0.889 124 L CB -0.298 41.658 42.059 -0.172 0.000 1.158 124 L HN 0.140 nan 8.230 nan 0.000 0.473 125 H N 4.109 123.270 119.070 0.151 0.000 3.012 125 H HA 0.309 4.868 4.556 0.005 0.000 0.367 125 H C -1.136 174.123 175.328 -0.115 0.000 1.211 125 H CA -1.012 55.120 56.048 0.138 0.000 1.139 125 H CB 1.945 31.730 29.762 0.039 0.000 1.838 125 H HN 0.518 nan 8.280 nan 0.000 0.550 126 L N 2.419 123.517 121.223 -0.209 0.000 2.385 126 L HA 0.072 4.416 4.340 0.006 0.000 0.281 126 L C 0.958 177.752 176.870 -0.127 0.000 1.106 126 L CA 0.388 54.829 54.840 -0.664 0.000 0.856 126 L CB 0.075 41.757 42.059 -0.628 0.000 1.186 126 L HN 0.605 nan 8.230 nan 0.000 0.453 127 D N 3.393 123.709 120.400 -0.140 0.000 2.110 127 D HA -0.008 4.635 4.640 0.006 0.000 0.202 127 D C -0.584 175.851 176.300 0.226 0.000 0.975 127 D CA 1.855 55.955 54.000 0.168 0.000 0.839 127 D CB 0.214 41.092 40.800 0.129 0.000 0.996 127 D HN 0.574 nan 8.370 nan 0.000 0.464 128 Y N -2.377 117.919 120.300 -0.007 0.000 2.624 128 Y HA 0.494 5.047 4.550 0.005 0.000 0.334 128 Y C -1.053 174.836 175.900 -0.019 0.000 1.155 128 Y CA -1.716 56.385 58.100 0.002 0.000 1.046 128 Y CB 0.272 38.748 38.460 0.027 0.000 1.316 128 Y HN -0.322 nan 8.280 nan 0.000 0.457 129 I N 2.417 123.089 120.570 0.170 0.000 2.720 129 I HA 0.655 4.829 4.170 0.006 0.000 0.287 129 I C 0.955 177.175 176.117 0.172 0.000 1.090 129 I CA 1.120 62.479 61.300 0.099 0.000 1.384 129 I CB 0.535 38.608 38.000 0.123 0.000 1.420 129 I HN 1.101 nan 8.210 nan 0.000 0.575 130 G N 4.608 113.468 108.800 0.101 0.000 2.655 130 G HA2 -0.052 3.911 3.960 0.006 0.000 0.680 130 G HA3 -0.052 3.911 3.960 0.006 0.000 0.680 130 G C -3.171 171.784 174.900 0.091 0.000 1.302 130 G CA -1.309 43.873 45.100 0.137 0.000 0.872 130 G HN 0.462 nan 8.290 nan 0.000 0.540 131 P HA 0.409 nan 4.420 nan 0.000 0.274 131 P C 0.381 177.765 177.300 0.141 0.000 1.231 131 P CA -0.487 62.661 63.100 0.079 0.000 0.790 131 P CB 0.743 32.493 31.700 0.083 0.000 0.951 132 c N 3.783 122.427 118.600 0.073 0.000 2.601 132 c HA 0.081 4.655 4.570 0.006 0.000 0.405 132 c C 1.191 175.425 174.090 0.240 0.000 1.441 132 c CA 0.122 56.543 56.329 0.154 0.000 1.555 132 c CB -2.165 40.385 42.510 0.067 0.000 2.450 132 c HN 0.533 nan 8.230 nan 0.000 0.614 133 K N 3.302 123.911 120.400 0.349 0.000 2.211 133 K HA 0.505 4.828 4.320 0.006 0.000 0.237 133 K C -0.524 176.183 176.600 0.178 0.000 1.002 133 K CA -0.738 55.672 56.287 0.204 0.000 0.885 133 K CB 0.890 33.466 32.500 0.126 0.000 1.136 133 K HN 0.515 nan 8.250 nan 0.000 0.448 134 Y N 1.760 122.094 120.300 0.056 0.000 2.377 134 Y HA 0.238 4.791 4.550 0.005 0.000 0.330 134 Y C -0.770 175.131 175.900 0.001 0.000 1.108 134 Y CA -0.835 57.284 58.100 0.032 0.000 1.308 134 Y CB 0.554 39.022 38.460 0.014 0.000 1.216 134 Y HN 0.396 nan 8.280 nan 0.000 0.518 135 I N 9.257 129.404 120.570 -0.705 0.000 2.355 135 I HA 0.298 4.471 4.170 0.006 0.000 0.288 135 I C -2.326 173.195 176.117 -0.993 0.000 0.999 135 I CA -2.678 58.181 61.300 -0.734 0.000 1.163 135 I CB 1.225 39.037 38.000 -0.313 0.000 1.316 135 I HN 0.610 nan 8.210 nan 0.000 0.454 136 P HA 0.106 nan 4.420 nan 0.000 0.264 136 P C -2.312 174.755 177.300 -0.389 0.000 1.193 136 P CA -0.628 62.124 63.100 -0.579 0.000 0.763 136 P CB -0.144 31.248 31.700 -0.513 0.000 0.810 137 P HA -0.053 nan 4.420 nan 0.000 0.267 137 P C -0.182 177.050 177.300 -0.114 0.000 1.205 137 P CA -0.127 62.913 63.100 -0.099 0.000 0.765 137 P CB 0.444 32.132 31.700 -0.021 0.000 0.828 138 c N 6.327 124.925 118.600 -0.002 0.000 2.693 138 c HA 0.097 4.671 4.570 0.006 0.000 0.393 138 c C 0.808 174.925 174.090 0.045 0.000 1.348 138 c CA -0.464 55.935 56.329 0.116 0.000 1.508 138 c CB -2.583 39.984 42.510 0.095 0.000 2.295 138 c HN 0.413 nan 8.230 nan 0.000 0.605 139 L N 6.191 127.438 121.223 0.041 0.000 2.529 139 L HA 0.072 4.416 4.340 0.006 0.000 0.287 139 L C 1.627 178.514 176.870 0.028 0.000 1.241 139 L CA 0.841 55.696 54.840 0.025 0.000 0.857 139 L CB 0.229 42.303 42.059 0.026 0.000 1.113 139 L HN 0.626 nan 8.230 nan 0.000 0.504 140 D N 0.025 120.434 120.400 0.015 0.000 2.190 140 D HA -0.177 4.466 4.640 0.006 0.000 0.200 140 D C 2.072 178.380 176.300 0.014 0.000 0.992 140 D CA 1.466 55.473 54.000 0.010 0.000 0.854 140 D CB 0.263 41.067 40.800 0.006 0.000 0.936 140 D HN 0.655 nan 8.370 nan 0.000 0.462 141 S N 0.229 115.940 115.700 0.019 0.000 2.344 141 S HA -0.196 4.278 4.470 0.006 0.000 0.217 141 S C 1.766 176.383 174.600 0.028 0.000 1.033 141 S CA 1.550 59.763 58.200 0.020 0.000 1.017 141 S CB -0.217 62.996 63.200 0.022 0.000 0.941 141 S HN 0.271 nan 8.310 nan 0.000 0.430 142 E N 0.624 120.852 120.200 0.047 0.000 2.171 142 E HA -0.180 4.173 4.350 0.006 0.000 0.197 142 E C 2.079 178.709 176.600 0.051 0.000 0.997 142 E CA 1.281 57.719 56.400 0.064 0.000 0.810 142 E CB -0.371 29.406 29.700 0.129 0.000 0.738 142 E HN 0.446 nan 8.360 nan 0.000 0.467 143 L N 1.355 122.594 121.223 0.028 0.000 2.017 143 L HA -0.177 4.166 4.340 0.006 0.000 0.208 143 L C 2.500 179.394 176.870 0.039 0.000 1.073 143 L CA 2.472 57.317 54.840 0.009 0.000 0.745 143 L CB -0.923 41.133 42.059 -0.005 0.000 0.894 143 L HN 0.219 nan 8.230 nan 0.000 0.432 144 T N -3.720 110.848 114.554 0.023 0.000 2.915 144 T HA -0.192 4.162 4.350 0.006 0.000 0.269 144 T C 1.728 176.422 174.700 -0.010 0.000 1.071 144 T CA 1.315 63.421 62.100 0.010 0.000 1.132 144 T CB -0.460 68.409 68.868 0.000 0.000 0.878 144 T HN 0.561 nan 8.240 nan 0.000 0.479 145 E N -0.581 119.617 120.200 -0.003 0.000 2.442 145 E HA 0.097 4.450 4.350 0.006 0.000 0.195 145 E C 1.466 178.030 176.600 -0.061 0.000 1.030 145 E CA -0.203 56.179 56.400 -0.029 0.000 0.869 145 E CB -0.158 29.535 29.700 -0.012 0.000 0.857 145 E HN 0.564 nan 8.360 nan 0.000 0.505 146 F N 2.111 121.926 119.950 -0.225 0.000 2.051 146 F HA -0.064 4.466 4.527 0.005 0.000 0.296 146 F C -1.190 174.344 175.800 -0.442 0.000 1.122 146 F CA 1.422 59.210 58.000 -0.353 0.000 1.201 146 F CB -1.033 37.691 39.000 -0.460 0.000 0.978 146 F HN 0.070 nan 8.300 nan 0.000 0.472 147 P HA -0.231 nan 4.420 nan 0.000 0.215 147 P C 1.803 178.900 177.300 -0.339 0.000 1.163 147 P CA 2.059 64.871 63.100 -0.479 0.000 0.894 147 P CB -0.121 31.393 31.700 -0.310 0.000 0.791 148 L N -1.621 119.429 121.223 -0.289 0.000 2.046 148 L HA -0.131 4.212 4.340 0.006 0.000 0.208 148 L C 2.588 179.334 176.870 -0.207 0.000 1.077 148 L CA 1.721 56.414 54.840 -0.244 0.000 0.747 148 L CB -1.031 40.927 42.059 -0.169 0.000 0.896 148 L HN -0.174 nan 8.230 nan 0.000 0.432 149 R N -0.007 120.344 120.500 -0.249 0.000 2.083 149 R HA -0.159 4.184 4.340 0.006 0.000 0.237 149 R C 2.308 178.464 176.300 -0.240 0.000 1.137 149 R CA 2.191 58.155 56.100 -0.227 0.000 0.951 149 R CB -0.792 29.342 30.300 -0.278 0.000 0.851 149 R HN 0.502 nan 8.270 nan 0.000 0.434 150 M N -0.652 118.672 119.600 -0.461 0.000 2.388 150 M HA 0.037 4.520 4.480 0.006 0.000 0.265 150 M C 2.090 178.349 176.300 -0.067 0.000 1.088 150 M CA 1.398 56.515 55.300 -0.306 0.000 1.134 150 M CB -0.045 32.123 32.600 -0.719 0.000 1.384 150 M HN -0.142 nan 8.290 nan 0.000 0.447 151 R N 0.297 120.686 120.500 -0.185 0.000 2.081 151 R HA -0.187 4.156 4.340 0.006 0.000 0.235 151 R C 1.804 178.133 176.300 0.049 0.000 1.131 151 R CA 2.228 58.215 56.100 -0.188 0.000 0.960 151 R CB -0.453 29.680 30.300 -0.277 0.000 0.856 151 R HN 0.644 nan 8.270 nan 0.000 0.436 152 D N -0.773 119.682 120.400 0.092 0.000 2.117 152 D HA -0.222 4.422 4.640 0.006 0.000 0.197 152 D C 1.618 178.028 176.300 0.185 0.000 0.987 152 D CA 1.323 55.458 54.000 0.224 0.000 0.829 152 D CB -0.286 40.628 40.800 0.190 0.000 0.961 152 D HN 0.384 nan 8.370 nan 0.000 0.460 153 W N 1.061 122.349 121.300 -0.020 0.000 2.325 153 W HA -0.190 4.473 4.660 0.005 0.000 0.299 153 W C 1.637 178.169 176.519 0.021 0.000 1.215 153 W CA 1.469 58.804 57.345 -0.016 0.000 1.244 153 W CB -0.410 29.011 29.460 -0.065 0.000 1.140 153 W HN 0.069 nan 8.180 nan 0.000 0.523 154 L N 0.763 121.901 121.223 -0.142 0.000 1.961 154 L HA -0.259 4.084 4.340 0.006 0.000 0.210 154 L C 2.747 179.484 176.870 -0.223 0.000 1.072 154 L CA 2.174 56.835 54.840 -0.297 0.000 0.749 154 L CB -1.338 40.673 42.059 -0.080 0.000 0.889 154 L HN -0.057 nan 8.230 nan 0.000 0.432 155 K N 0.223 120.582 120.400 -0.068 0.000 2.089 155 K HA -0.250 4.073 4.320 0.006 0.000 0.210 155 K C 1.895 178.412 176.600 -0.138 0.000 1.048 155 K CA 2.000 58.228 56.287 -0.099 0.000 0.926 155 K CB -0.103 32.346 32.500 -0.085 0.000 0.714 155 K HN 0.300 nan 8.250 nan 0.000 0.448 156 N N 0.330 118.963 118.700 -0.112 0.000 2.244 156 N HA -0.108 4.635 4.740 0.006 0.000 0.183 156 N C 1.828 177.240 175.510 -0.163 0.000 1.016 156 N CA 1.092 54.084 53.050 -0.096 0.000 0.866 156 N CB -0.107 38.369 38.487 -0.018 0.000 0.980 156 N HN 0.051 nan 8.380 nan 0.000 0.430 157 V N 1.314 121.040 119.914 -0.315 0.000 2.307 157 V HA -0.153 3.970 4.120 0.006 0.000 0.245 157 V C 2.335 178.262 176.094 -0.277 0.000 1.045 157 V CA 0.954 63.059 62.300 -0.325 0.000 1.024 157 V CB -0.416 31.077 31.823 -0.551 0.000 0.651 157 V HN 0.173 nan 8.190 nan 0.000 0.449 158 L N -0.209 120.791 121.223 -0.372 0.000 2.083 158 L HA -0.096 4.247 4.340 0.006 0.000 0.209 158 L C 2.317 179.017 176.870 -0.282 0.000 1.083 158 L CA 1.692 56.226 54.840 -0.510 0.000 0.752 158 L CB -0.578 41.148 42.059 -0.554 0.000 0.899 158 L HN 0.126 nan 8.230 nan 0.000 0.433 159 V N -0.505 119.301 119.914 -0.180 0.000 2.244 159 V HA -0.298 3.825 4.120 0.006 0.000 0.244 159 V C 2.600 178.690 176.094 -0.008 0.000 1.042 159 V CA 2.166 64.418 62.300 -0.079 0.000 1.006 159 V CB -1.215 30.592 31.823 -0.027 0.000 0.641 159 V HN 0.685 nan 8.190 nan 0.000 0.446 160 T N -1.525 113.011 114.554 -0.031 0.000 2.897 160 T HA -0.153 4.200 4.350 0.006 0.000 0.271 160 T C 1.876 176.560 174.700 -0.027 0.000 1.084 160 T CA 1.285 63.379 62.100 -0.011 0.000 1.123 160 T CB -0.379 68.483 68.868 -0.009 0.000 0.865 160 T HN 0.314 nan 8.240 nan 0.000 0.496 161 L N -0.584 120.603 121.223 -0.061 0.000 2.072 161 L HA 0.025 4.368 4.340 0.006 0.000 0.205 161 L C 2.577 179.422 176.870 -0.043 0.000 1.079 161 L CA 1.733 56.537 54.840 -0.059 0.000 0.752 161 L CB -0.512 41.472 42.059 -0.126 0.000 0.906 161 L HN 0.324 nan 8.230 nan 0.000 0.436 162 Y N 1.129 121.318 120.300 -0.185 0.000 2.224 162 Y HA -0.246 4.307 4.550 0.006 0.000 0.289 162 Y C 2.357 178.135 175.900 -0.204 0.000 1.146 162 Y CA 1.662 59.645 58.100 -0.195 0.000 1.182 162 Y CB -0.166 38.157 38.460 -0.229 0.000 0.983 162 Y HN 0.207 nan 8.280 nan 0.000 0.524 163 E N -0.060 120.068 120.200 -0.120 0.000 2.150 163 E HA -0.151 4.202 4.350 0.006 0.000 0.193 163 E C 2.155 178.641 176.600 -0.190 0.000 0.985 163 E CA 0.806 57.073 56.400 -0.221 0.000 0.814 163 E CB -0.125 29.535 29.700 -0.066 0.000 0.752 163 E HN 0.476 nan 8.360 nan 0.000 0.466 164 R N 0.982 121.409 120.500 -0.122 0.000 2.276 164 R HA 0.007 4.350 4.340 0.006 0.000 0.196 164 R C 0.736 176.974 176.300 -0.104 0.000 0.961 164 R CA -0.009 56.038 56.100 -0.088 0.000 1.024 164 R CB 0.212 30.487 30.300 -0.042 0.000 0.940 164 R HN 0.137 nan 8.270 nan 0.000 0.480 165 D N 1.390 121.700 120.400 -0.150 0.000 2.399 165 D HA -0.046 4.598 4.640 0.006 0.000 0.241 165 D C -0.764 175.446 176.300 -0.149 0.000 1.133 165 D CA 0.729 54.648 54.000 -0.135 0.000 0.890 165 D CB 0.992 41.702 40.800 -0.151 0.000 1.201 165 D HN 0.050 nan 8.370 nan 0.000 0.432 166 E N 2.424 122.565 120.200 -0.099 0.000 2.278 166 E HA 0.127 4.480 4.350 0.006 0.000 0.272 166 E C -1.045 175.517 176.600 -0.064 0.000 0.890 166 E CA -0.550 55.797 56.400 -0.088 0.000 0.770 166 E CB 0.852 30.513 29.700 -0.065 0.000 1.212 166 E HN 0.415 nan 8.360 nan 0.000 0.415 167 D N 3.351 123.713 120.400 -0.064 0.000 2.733 167 D HA -0.250 4.393 4.640 0.006 0.000 0.232 167 D C -0.476 175.804 176.300 -0.033 0.000 1.161 167 D CA 1.565 55.539 54.000 -0.044 0.000 0.653 167 D CB -1.262 39.518 40.800 -0.033 0.000 1.052 167 D HN 0.803 nan 8.370 nan 0.000 0.424 168 N N -2.118 116.558 118.700 -0.040 0.000 2.776 168 N HA -0.259 4.485 4.740 0.006 0.000 0.250 168 N C 0.752 176.259 175.510 -0.004 0.000 1.112 168 N CA 0.623 53.661 53.050 -0.020 0.000 0.733 168 N CB -0.722 37.759 38.487 -0.010 0.000 1.097 168 N HN 0.552 nan 8.380 nan 0.000 0.558 169 N N 0.505 119.199 118.700 -0.010 0.000 2.309 169 N HA -0.116 4.627 4.740 0.006 0.000 0.182 169 N C 1.073 176.596 175.510 0.022 0.000 1.018 169 N CA 1.323 54.375 53.050 0.004 0.000 0.876 169 N CB -0.121 38.364 38.487 -0.003 0.000 0.972 169 N HN 0.517 nan 8.380 nan 0.000 0.434 170 L N -0.994 120.242 121.223 0.022 0.000 2.435 170 L HA 0.364 4.708 4.340 0.006 0.000 0.195 170 L C 0.574 177.498 176.870 0.090 0.000 1.072 170 L CA 0.094 54.967 54.840 0.055 0.000 0.833 170 L CB -0.020 42.059 42.059 0.034 0.000 1.081 170 L HN -0.060 nan 8.230 nan 0.000 0.485 171 L N 0.571 121.827 121.223 0.056 0.000 2.317 171 L HA 0.348 4.691 4.340 0.006 0.000 0.281 171 L C 0.554 177.462 176.870 0.062 0.000 1.024 171 L CA -0.584 54.304 54.840 0.080 0.000 0.810 171 L CB 1.881 43.963 42.059 0.038 0.000 1.240 171 L HN 0.185 nan 8.230 nan 0.000 0.427 172 T N -1.920 112.687 114.554 0.089 0.000 2.652 172 T HA -0.002 4.351 4.350 0.006 0.000 0.319 172 T C 0.976 175.692 174.700 0.027 0.000 1.029 172 T CA -0.067 62.066 62.100 0.056 0.000 0.990 172 T CB 0.996 69.906 68.868 0.069 0.000 1.098 172 T HN 0.673 nan 8.240 nan 0.000 0.520 173 E N 0.667 120.874 120.200 0.011 0.000 2.005 173 E HA -0.133 4.220 4.350 0.006 0.000 0.198 173 E C 2.118 178.703 176.600 -0.024 0.000 1.010 173 E CA 1.681 58.076 56.400 -0.007 0.000 0.825 173 E CB -0.551 29.143 29.700 -0.010 0.000 0.769 173 E HN 0.695 nan 8.360 nan 0.000 0.456 174 K N 0.245 120.627 120.400 -0.031 0.000 2.152 174 K HA -0.150 4.173 4.320 0.006 0.000 0.206 174 K C 2.234 178.754 176.600 -0.134 0.000 1.048 174 K CA 1.729 57.973 56.287 -0.072 0.000 0.933 174 K CB -0.185 32.279 32.500 -0.059 0.000 0.721 174 K HN 0.278 nan 8.250 nan 0.000 0.447 175 Q N -0.154 119.603 119.800 -0.072 0.000 2.084 175 Q HA -0.127 4.216 4.340 0.006 0.000 0.202 175 Q C 1.973 177.889 176.000 -0.140 0.000 0.978 175 Q CA 1.491 57.234 55.803 -0.100 0.000 0.844 175 Q CB -0.073 28.752 28.738 0.146 0.000 0.898 175 Q HN 0.249 nan 8.270 nan 0.000 0.426 176 K N 0.426 120.803 120.400 -0.037 0.000 2.026 176 K HA -0.177 4.147 4.320 0.006 0.000 0.208 176 K C 2.129 178.725 176.600 -0.007 0.000 1.048 176 K CA 0.930 57.242 56.287 0.042 0.000 0.929 176 K CB -0.294 32.242 32.500 0.060 0.000 0.713 176 K HN 0.097 nan 8.250 nan 0.000 0.439 177 L N 1.977 123.159 121.223 -0.068 0.000 2.013 177 L HA -0.224 4.119 4.340 0.006 0.000 0.212 177 L C 2.203 178.957 176.870 -0.193 0.000 1.073 177 L CA 1.721 56.503 54.840 -0.097 0.000 0.753 177 L CB -0.464 41.534 42.059 -0.101 0.000 0.890 177 L HN 0.085 nan 8.230 nan 0.000 0.432 178 R N -0.872 119.436 120.500 -0.321 0.000 2.080 178 R HA -0.124 4.219 4.340 0.006 0.000 0.236 178 R C 2.061 178.126 176.300 -0.391 0.000 1.137 178 R CA 1.876 57.690 56.100 -0.477 0.000 0.943 178 R CB -0.829 28.860 30.300 -1.019 0.000 0.846 178 R HN 0.380 nan 8.270 nan 0.000 0.431 179 V N 1.651 121.351 119.914 -0.356 0.000 2.913 179 V HA -0.182 3.941 4.120 0.006 0.000 0.260 179 V C 2.375 178.135 176.094 -0.556 0.000 1.098 179 V CA 1.352 63.452 62.300 -0.334 0.000 1.121 179 V CB -0.523 31.150 31.823 -0.251 0.000 0.714 179 V HN 0.344 nan 8.190 nan 0.000 0.487 180 K N 0.484 120.588 120.400 -0.493 0.000 2.031 180 K HA -0.155 4.168 4.320 0.006 0.000 0.205 180 K C 2.225 178.656 176.600 -0.282 0.000 1.049 180 K CA 1.083 57.066 56.287 -0.506 0.000 0.939 180 K CB -0.059 32.384 32.500 -0.095 0.000 0.717 180 K HN 0.231 nan 8.250 nan 0.000 0.438 181 K N 0.801 121.074 120.400 -0.212 0.000 2.152 181 K HA -0.115 4.208 4.320 0.006 0.000 0.206 181 K C 2.111 178.606 176.600 -0.176 0.000 1.048 181 K CA 1.124 57.315 56.287 -0.161 0.000 0.933 181 K CB -0.161 32.252 32.500 -0.146 0.000 0.721 181 K HN 0.328 nan 8.250 nan 0.000 0.447 182 I N -0.001 120.441 120.570 -0.213 0.000 2.162 182 I HA -0.266 3.908 4.170 0.006 0.000 0.238 182 I C 2.692 178.689 176.117 -0.200 0.000 1.076 182 I CA 0.992 62.170 61.300 -0.203 0.000 1.353 182 I CB -0.574 37.303 38.000 -0.204 0.000 1.063 182 I HN 0.301 nan 8.210 nan 0.000 0.408 183 H N 2.537 121.391 119.070 -0.359 0.000 2.255 183 H HA -0.234 4.326 4.556 0.006 0.000 0.290 183 H C 0.758 175.972 175.328 -0.189 0.000 1.087 183 H CA 2.032 57.886 56.048 -0.324 0.000 1.213 183 H CB -0.062 29.346 29.762 -0.591 0.000 1.349 183 H HN 0.477 nan 8.280 nan 0.000 0.487 184 E N 1.086 121.103 120.200 -0.306 0.000 2.232 184 E HA 0.092 4.445 4.350 0.006 0.000 0.296 184 E C -0.541 175.952 176.600 -0.179 0.000 1.372 184 E CA -0.376 55.862 56.400 -0.270 0.000 1.527 184 E CB -0.275 29.374 29.700 -0.086 0.000 1.424 184 E HN 0.190 nan 8.360 nan 0.000 0.485 185 N N 2.282 120.867 118.700 -0.192 0.000 2.491 185 N HA -0.017 4.726 4.740 0.006 0.000 0.274 185 N C 0.712 176.146 175.510 -0.126 0.000 1.023 185 N CA -0.424 52.543 53.050 -0.138 0.000 0.902 185 N CB 1.480 39.886 38.487 -0.136 0.000 1.267 185 N HN 0.431 nan 8.380 nan 0.000 0.503 186 E N 2.753 122.894 120.200 -0.098 0.000 2.147 186 E HA -0.232 4.121 4.350 0.006 0.000 0.199 186 E C 0.514 177.069 176.600 -0.074 0.000 1.005 186 E CA 1.144 57.496 56.400 -0.081 0.000 0.810 186 E CB 0.057 29.721 29.700 -0.060 0.000 0.736 186 E HN 0.341 nan 8.360 nan 0.000 0.460 187 K N 1.030 121.386 120.400 -0.073 0.000 2.288 187 K HA -0.024 4.299 4.320 0.006 0.000 0.201 187 K C 0.988 177.544 176.600 -0.074 0.000 1.048 187 K CA 0.282 56.531 56.287 -0.064 0.000 0.956 187 K CB -0.403 32.063 32.500 -0.058 0.000 0.746 187 K HN 0.164 nan 8.250 nan 0.000 0.461 188 R N 2.060 122.501 120.500 -0.099 0.000 2.486 188 R HA -0.081 4.262 4.340 0.006 0.000 0.303 188 R C -0.282 175.971 176.300 -0.079 0.000 0.958 188 R CA -0.097 55.937 56.100 -0.110 0.000 1.077 188 R CB -0.040 30.177 30.300 -0.139 0.000 0.921 188 R HN -0.092 nan 8.270 nan 0.000 0.406 189 L N 4.770 125.955 121.223 -0.063 0.000 2.455 189 L HA 0.068 4.412 4.340 0.006 0.000 0.272 189 L C -0.167 176.700 176.870 -0.005 0.000 1.174 189 L CA 0.597 55.407 54.840 -0.051 0.000 0.869 189 L CB 0.763 42.785 42.059 -0.063 0.000 1.130 189 L HN 0.664 nan 8.230 nan 0.000 0.474 190 E N 3.249 123.463 120.200 0.023 0.000 2.409 190 E HA 0.390 4.744 4.350 0.006 0.000 0.257 190 E C -0.195 176.531 176.600 0.209 0.000 1.150 190 E CA -0.198 56.250 56.400 0.080 0.000 0.942 190 E CB 0.425 30.170 29.700 0.074 0.000 0.979 190 E HN 0.829 nan 8.360 nan 0.000 0.447 191 A N 0.921 123.831 122.820 0.151 0.000 2.351 191 A HA 0.635 4.959 4.320 0.006 0.000 0.257 191 A C 0.386 178.008 177.584 0.063 0.000 1.087 191 A CA 0.567 52.688 52.037 0.140 0.000 0.798 191 A CB 0.544 19.588 19.000 0.073 0.000 1.033 191 A HN 0.641 nan 8.150 nan 0.000 0.488 192 G N 0.102 108.816 108.800 -0.144 0.000 2.336 192 G HA2 0.367 4.331 3.960 0.006 0.000 0.300 192 G HA3 0.367 4.331 3.960 0.006 0.000 0.300 192 G C -1.587 172.932 174.900 -0.636 0.000 1.375 192 G CA -0.384 44.493 45.100 -0.370 0.000 0.885 192 G HN 0.855 nan 8.290 nan 0.000 0.599 193 D N 0.393 120.551 120.400 -0.404 0.000 2.344 193 D HA 0.448 5.092 4.640 0.006 0.000 0.253 193 D C 0.060 176.180 176.300 -0.300 0.000 1.255 193 D CA 0.069 53.909 54.000 -0.266 0.000 0.894 193 D CB 0.096 40.826 40.800 -0.116 0.000 1.067 193 D HN 0.335 nan 8.370 nan 0.000 0.492 194 H N 4.212 123.295 119.070 0.020 0.000 2.492 194 H HA 0.365 4.924 4.556 0.006 0.000 0.345 194 H C -1.985 173.350 175.328 0.012 0.000 1.136 194 H CA -2.193 53.867 56.048 0.020 0.000 1.202 194 H CB 1.147 30.927 29.762 0.029 0.000 1.524 194 H HN 0.415 nan 8.280 nan 0.000 0.506 195 P HA -0.078 nan 4.420 nan 0.000 0.268 195 P C 1.291 178.630 177.300 0.065 0.000 1.204 195 P CA -0.023 63.122 63.100 0.075 0.000 0.768 195 P CB 1.469 33.205 31.700 0.060 0.000 0.842 196 V N 3.365 123.299 119.914 0.035 0.000 2.439 196 V HA -0.319 3.804 4.120 0.006 0.000 0.253 196 V C 2.349 178.453 176.094 0.016 0.000 1.074 196 V CA 2.770 65.078 62.300 0.015 0.000 1.076 196 V CB -0.985 30.835 31.823 -0.005 0.000 0.664 196 V HN 0.739 nan 8.190 nan 0.000 0.461 197 E N -0.103 120.110 120.200 0.022 0.000 2.031 197 E HA -0.288 4.066 4.350 0.006 0.000 0.193 197 E C 2.216 178.831 176.600 0.024 0.000 0.994 197 E CA 1.811 58.222 56.400 0.020 0.000 0.800 197 E CB -0.771 28.940 29.700 0.019 0.000 0.752 197 E HN 0.515 nan 8.360 nan 0.000 0.447 198 L N 1.504 122.744 121.223 0.027 0.000 1.970 198 L HA -0.148 4.195 4.340 0.006 0.000 0.212 198 L C 2.351 179.232 176.870 0.019 0.000 1.071 198 L CA 1.729 56.574 54.840 0.009 0.000 0.751 198 L CB -0.627 41.425 42.059 -0.012 0.000 0.889 198 L HN 0.248 nan 8.230 nan 0.000 0.432 199 L N -0.573 120.675 121.223 0.043 0.000 2.189 199 L HA -0.244 4.099 4.340 0.006 0.000 0.214 199 L C 2.563 179.466 176.870 0.054 0.000 1.097 199 L CA 1.144 56.019 54.840 0.059 0.000 0.764 199 L CB -1.043 41.046 42.059 0.051 0.000 0.900 199 L HN 0.470 nan 8.230 nan 0.000 0.436 200 A N -0.013 122.831 122.820 0.040 0.000 1.855 200 A HA -0.164 4.159 4.320 0.006 0.000 0.213 200 A C 2.357 180.007 177.584 0.110 0.000 1.195 200 A CA 1.115 53.185 52.037 0.055 0.000 0.610 200 A CB -0.392 18.623 19.000 0.025 0.000 0.837 200 A HN 0.206 nan 8.150 nan 0.000 0.444 201 R N 0.523 121.067 120.500 0.074 0.000 2.127 201 R HA -0.139 4.205 4.340 0.006 0.000 0.238 201 R C 1.858 178.213 176.300 0.092 0.000 1.134 201 R CA 1.765 57.906 56.100 0.068 0.000 0.975 201 R CB -0.571 29.751 30.300 0.036 0.000 0.865 201 R HN 0.676 nan 8.270 nan 0.000 0.447 202 D N -1.110 119.357 120.400 0.110 0.000 2.117 202 D HA -0.193 4.450 4.640 0.006 0.000 0.198 202 D C 1.645 178.101 176.300 0.261 0.000 0.982 202 D CA 0.949 55.040 54.000 0.152 0.000 0.828 202 D CB -0.085 40.811 40.800 0.160 0.000 0.967 202 D HN 0.227 nan 8.370 nan 0.000 0.464 203 F N 2.002 122.015 119.950 0.104 0.000 2.120 203 F HA -0.178 4.352 4.527 0.005 0.000 0.300 203 F C 2.201 178.104 175.800 0.172 0.000 1.095 203 F CA 1.722 59.761 58.000 0.065 0.000 1.249 203 F CB -0.138 38.768 39.000 -0.157 0.000 0.995 203 F HN -0.004 nan 8.300 nan 0.000 0.480 204 E N -0.455 119.806 120.200 0.100 0.000 2.046 204 E HA -0.211 4.143 4.350 0.006 0.000 0.190 204 E C 1.930 178.526 176.600 -0.007 0.000 0.982 204 E CA 1.116 57.511 56.400 -0.009 0.000 0.800 204 E CB -0.266 29.459 29.700 0.042 0.000 0.756 204 E HN 0.057 nan 8.360 nan 0.000 0.449 205 K N 0.634 121.057 120.400 0.037 0.000 2.442 205 K HA -0.002 4.322 4.320 0.006 0.000 0.198 205 K C 0.328 176.947 176.600 0.032 0.000 1.042 205 K CA 0.645 56.949 56.287 0.028 0.000 0.958 205 K CB 0.257 32.774 32.500 0.028 0.000 0.766 205 K HN -0.038 nan 8.250 nan 0.000 0.474 206 N N -0.860 117.878 118.700 0.063 0.000 2.547 206 N HA -0.015 4.729 4.740 0.006 0.000 0.285 206 N C -0.159 175.394 175.510 0.071 0.000 1.600 206 N CA -0.129 52.947 53.050 0.044 0.000 0.872 206 N CB 0.161 38.659 38.487 0.019 0.000 1.412 206 N HN 0.060 nan 8.380 nan 0.000 0.489 207 Y N 2.010 122.222 120.300 -0.147 0.000 2.114 207 Y HA -0.266 4.287 4.550 0.006 0.000 0.282 207 Y C 2.024 177.882 175.900 -0.070 0.000 1.165 207 Y CA 2.335 60.261 58.100 -0.290 0.000 1.148 207 Y CB -0.258 37.970 38.460 -0.386 0.000 0.972 207 Y HN 0.191 nan 8.280 nan 0.000 0.504 208 N N -0.263 118.367 118.700 -0.117 0.000 2.348 208 N HA -0.238 4.506 4.740 0.006 0.000 0.185 208 N C 1.842 177.237 175.510 -0.190 0.000 1.019 208 N CA 1.319 54.256 53.050 -0.189 0.000 0.880 208 N CB -0.336 38.120 38.487 -0.053 0.000 0.965 208 N HN 0.537 nan 8.380 nan 0.000 0.437 209 M N -1.024 118.448 119.600 -0.215 0.000 2.557 209 M HA -0.070 4.413 4.480 0.006 0.000 0.259 209 M C 0.351 176.394 176.300 -0.428 0.000 1.086 209 M CA 1.055 56.157 55.300 -0.330 0.000 1.096 209 M CB 0.133 32.475 32.600 -0.430 0.000 1.424 209 M HN 0.295 nan 8.290 nan 0.000 0.488 210 Y N -1.449 118.787 120.300 -0.107 0.000 2.462 210 Y HA 0.182 4.736 4.550 0.005 0.000 0.253 210 Y C 1.684 177.577 175.900 -0.012 0.000 1.095 210 Y CA 0.029 58.120 58.100 -0.015 0.000 1.283 210 Y CB -0.080 38.464 38.460 0.141 0.000 1.138 210 Y HN 0.101 nan 8.280 nan 0.000 0.522 211 I N -0.861 119.721 120.570 0.020 0.000 2.208 211 I HA -0.345 3.829 4.170 0.006 0.000 0.245 211 I C 2.190 178.518 176.117 0.352 0.000 1.097 211 I CA 1.804 63.176 61.300 0.120 0.000 1.363 211 I CB -0.408 37.602 38.000 0.015 0.000 1.051 211 I HN 0.188 nan 8.210 nan 0.000 0.413 212 F N 2.366 122.388 119.950 0.120 0.000 2.098 212 F HA -0.003 4.527 4.527 0.005 0.000 0.294 212 F C -0.619 175.310 175.800 0.215 0.000 1.107 212 F CA 1.020 59.112 58.000 0.152 0.000 1.234 212 F CB -1.681 37.330 39.000 0.020 0.000 1.002 212 F HN -0.062 nan 8.300 nan 0.000 0.472 213 P HA -0.192 nan 4.420 nan 0.000 0.216 213 P C 2.150 179.498 177.300 0.082 0.000 1.153 213 P CA 2.013 65.091 63.100 -0.036 0.000 0.858 213 P CB -0.075 31.633 31.700 0.015 0.000 0.789 214 V N -1.150 118.839 119.914 0.125 0.000 2.332 214 V HA -0.286 3.838 4.120 0.006 0.000 0.248 214 V C 2.159 178.444 176.094 0.319 0.000 1.055 214 V CA 2.091 64.496 62.300 0.175 0.000 1.038 214 V CB -1.358 30.523 31.823 0.097 0.000 0.651 214 V HN 0.206 nan 8.190 nan 0.000 0.450 215 H N -2.568 116.608 119.070 0.176 0.000 2.389 215 H HA -0.183 4.376 4.556 0.005 0.000 0.299 215 H C 1.851 177.174 175.328 -0.008 0.000 1.081 215 H CA 2.106 58.213 56.048 0.098 0.000 1.345 215 H CB -0.170 29.622 29.762 0.051 0.000 1.393 215 H HN 0.589 nan 8.280 nan 0.000 0.520 216 W N 1.878 122.996 121.300 -0.304 0.000 2.332 216 W HA -0.258 4.405 4.660 0.005 0.000 0.321 216 W C 2.586 178.996 176.519 -0.181 0.000 1.219 216 W CA 1.910 59.010 57.345 -0.408 0.000 1.277 216 W CB -0.441 28.567 29.460 -0.753 0.000 1.161 216 W HN 0.125 nan 8.180 nan 0.000 0.476 217 Q N -0.160 119.605 119.800 -0.058 0.000 2.112 217 Q HA -0.298 4.046 4.340 0.006 0.000 0.206 217 Q C 2.182 177.910 176.000 -0.454 0.000 0.987 217 Q CA 2.465 58.128 55.803 -0.234 0.000 0.858 217 Q CB -1.262 27.622 28.738 0.244 0.000 0.905 217 Q HN 0.443 nan 8.270 nan 0.000 0.420 218 F N -0.333 119.238 119.950 -0.632 0.000 2.134 218 F HA -0.028 4.503 4.527 0.006 0.000 0.299 218 F C 1.892 177.312 175.800 -0.635 0.000 1.097 218 F CA 1.955 59.364 58.000 -0.985 0.000 1.264 218 F CB -0.720 37.671 39.000 -1.016 0.000 1.001 218 F HN 0.181 nan 8.300 nan 0.000 0.479 219 G N -0.372 108.275 108.800 -0.255 0.000 2.421 219 G HA2 -0.240 3.724 3.960 0.006 0.000 0.216 219 G HA3 -0.240 3.724 3.960 0.006 0.000 0.216 219 G C 1.472 176.081 174.900 -0.485 0.000 1.171 219 G CA 0.619 45.549 45.100 -0.284 0.000 0.775 219 G HN 0.335 nan 8.290 nan 0.000 0.543 220 Q N -0.087 119.310 119.800 -0.671 0.000 2.181 220 Q HA -0.010 4.333 4.340 0.006 0.000 0.205 220 Q C 2.642 178.320 176.000 -0.537 0.000 0.980 220 Q CA 0.889 56.292 55.803 -0.666 0.000 0.862 220 Q CB -0.186 28.002 28.738 -0.918 0.000 0.905 220 Q HN 0.526 nan 8.270 nan 0.000 0.429 221 L N -0.237 120.621 121.223 -0.608 0.000 2.221 221 L HA 0.027 4.371 4.340 0.006 0.000 0.202 221 L C 0.843 177.324 176.870 -0.649 0.000 1.074 221 L CA 0.037 54.523 54.840 -0.591 0.000 0.795 221 L CB -0.044 41.634 42.059 -0.636 0.000 0.960 221 L HN 0.021 nan 8.230 nan 0.000 0.458 222 D N 0.878 120.817 120.400 -0.768 0.000 2.429 222 D HA -0.017 4.626 4.640 0.006 0.000 0.253 222 D C 0.486 176.502 176.300 -0.474 0.000 1.294 222 D CA 0.571 54.183 54.000 -0.648 0.000 1.063 222 D CB 0.263 40.653 40.800 -0.684 0.000 1.096 222 D HN 0.195 nan 8.370 nan 0.000 0.516 223 Q N 1.437 120.914 119.800 -0.539 0.000 1.988 223 Q HA 0.087 4.431 4.340 0.006 0.000 0.199 223 Q C -0.573 175.074 176.000 -0.589 0.000 0.767 223 Q CA -0.290 55.176 55.803 -0.562 0.000 0.966 223 Q CB 0.821 29.167 28.738 -0.652 0.000 1.219 223 Q HN 0.426 nan 8.270 nan 0.000 0.432 224 H N 0.526 119.445 119.070 -0.253 0.000 2.439 224 H HA 0.301 4.860 4.556 0.005 0.000 0.230 224 H C -2.386 172.836 175.328 -0.177 0.000 1.420 224 H CA -1.458 54.443 56.048 -0.246 0.000 1.305 224 H CB 0.656 30.273 29.762 -0.242 0.000 1.667 224 H HN 0.234 nan 8.280 nan 0.000 0.515 225 P HA 0.367 nan 4.420 nan 0.000 0.314 225 P C 0.277 177.502 177.300 -0.124 0.000 1.306 225 P CA -0.789 62.260 63.100 -0.085 0.000 0.782 225 P CB 2.073 33.743 31.700 -0.050 0.000 1.337 226 I N 1.636 122.134 120.570 -0.121 0.000 2.421 226 I HA 0.043 4.216 4.170 0.006 0.000 0.291 226 I C 0.499 176.585 176.117 -0.052 0.000 1.089 226 I CA 0.707 61.935 61.300 -0.119 0.000 1.354 226 I CB 0.007 37.941 38.000 -0.109 0.000 1.413 226 I HN 0.450 nan 8.210 nan 0.000 0.513 227 D N 3.762 124.144 120.400 -0.030 0.000 2.475 227 D HA 0.088 4.731 4.640 0.006 0.000 0.306 227 D C 0.880 177.183 176.300 0.004 0.000 1.304 227 D CA 0.391 54.424 54.000 0.056 0.000 0.862 227 D CB 0.342 41.237 40.800 0.159 0.000 1.306 227 D HN 0.652 nan 8.370 nan 0.000 0.494 228 G N 0.038 108.799 108.800 -0.065 0.000 2.141 228 G HA2 -0.242 3.721 3.960 0.006 0.000 0.242 228 G HA3 -0.242 3.721 3.960 0.006 0.000 0.242 228 G C -0.561 174.184 174.900 -0.257 0.000 0.982 228 G CA 0.300 45.319 45.100 -0.134 0.000 0.662 228 G HN 0.374 nan 8.290 nan 0.000 0.527 229 Y N -0.808 119.527 120.300 0.059 0.000 2.442 229 Y HA 0.656 5.209 4.550 0.005 0.000 0.344 229 Y C 0.391 176.101 175.900 -0.318 0.000 0.976 229 Y CA -1.215 56.877 58.100 -0.012 0.000 1.040 229 Y CB 1.615 40.060 38.460 -0.026 0.000 1.228 229 Y HN 0.050 nan 8.280 nan 0.000 0.451 230 L N 3.723 124.849 121.223 -0.161 0.000 2.265 230 L HA 0.476 4.819 4.340 0.006 0.000 0.289 230 L C 0.299 176.996 176.870 -0.290 0.000 1.033 230 L CA -0.581 54.045 54.840 -0.357 0.000 0.814 230 L CB 1.198 43.002 42.059 -0.425 0.000 1.203 230 L HN 0.781 nan 8.230 nan 0.000 0.423 231 S N 0.232 115.692 115.700 -0.401 0.000 2.655 231 S HA 0.079 4.552 4.470 0.006 0.000 0.265 231 S C 1.090 175.562 174.600 -0.215 0.000 1.240 231 S CA -0.308 57.681 58.200 -0.352 0.000 0.986 231 S CB 0.959 63.937 63.200 -0.370 0.000 0.985 231 S HN 0.735 nan 8.310 nan 0.000 0.562 232 H N 0.414 119.268 119.070 -0.360 0.000 2.387 232 H HA -0.068 4.492 4.556 0.005 0.000 0.299 232 H C 1.790 176.988 175.328 -0.217 0.000 1.099 232 H CA 2.455 58.337 56.048 -0.276 0.000 1.315 232 H CB -0.510 29.085 29.762 -0.278 0.000 1.380 232 H HN 0.693 nan 8.280 nan 0.000 0.513 233 T N 0.064 114.558 114.554 -0.100 0.000 2.737 233 T HA -0.128 4.226 4.350 0.006 0.000 0.265 233 T C 1.666 176.401 174.700 0.059 0.000 1.038 233 T CA 1.523 63.693 62.100 0.116 0.000 1.144 233 T CB -0.138 68.931 68.868 0.336 0.000 0.866 233 T HN 0.487 nan 8.240 nan 0.000 0.434 234 E N 0.624 120.805 120.200 -0.031 0.000 2.209 234 E HA -0.048 4.305 4.350 0.006 0.000 0.196 234 E C 1.713 178.217 176.600 -0.160 0.000 0.993 234 E CA 0.678 57.016 56.400 -0.102 0.000 0.819 234 E CB -0.227 29.322 29.700 -0.252 0.000 0.745 234 E HN 0.411 nan 8.360 nan 0.000 0.477 235 L N -0.022 121.089 121.223 -0.186 0.000 2.599 235 L HA 0.057 4.400 4.340 0.006 0.000 0.230 235 L C 2.208 179.037 176.870 -0.068 0.000 1.141 235 L CA 0.088 54.811 54.840 -0.196 0.000 0.877 235 L CB -0.111 41.748 42.059 -0.334 0.000 1.009 235 L HN 0.107 nan 8.230 nan 0.000 0.447 236 A N 1.146 123.957 122.820 -0.015 0.000 1.927 236 A HA -0.166 4.158 4.320 0.006 0.000 0.220 236 A C -0.042 177.595 177.584 0.089 0.000 1.185 236 A CA 1.811 53.887 52.037 0.064 0.000 0.639 236 A CB -1.679 17.376 19.000 0.092 0.000 0.820 236 A HN 0.270 nan 8.150 nan 0.000 0.451 237 P HA -0.120 nan 4.420 nan 0.000 0.218 237 P C 0.997 178.373 177.300 0.126 0.000 1.148 237 P CA 0.825 63.991 63.100 0.110 0.000 0.822 237 P CB -0.128 31.629 31.700 0.096 0.000 0.784 238 L N -1.391 119.909 121.223 0.130 0.000 2.610 238 L HA 0.036 4.379 4.340 0.006 0.000 0.232 238 L C 1.821 178.746 176.870 0.090 0.000 1.149 238 L CA 0.657 55.586 54.840 0.149 0.000 0.872 238 L CB -0.410 41.839 42.059 0.317 0.000 0.992 238 L HN -0.040 nan 8.230 nan 0.000 0.447 239 R N -0.079 120.462 120.500 0.068 0.000 2.397 239 R HA 0.294 4.638 4.340 0.006 0.000 0.241 239 R C 0.799 177.088 176.300 -0.018 0.000 0.914 239 R CA -0.137 55.978 56.100 0.025 0.000 1.071 239 R CB 0.568 30.907 30.300 0.066 0.000 1.116 239 R HN 0.156 nan 8.270 nan 0.000 0.524 240 A N 2.017 124.843 122.820 0.010 0.000 2.386 240 A HA 0.224 4.547 4.320 0.006 0.000 0.248 240 A C -1.604 175.952 177.584 -0.047 0.000 1.082 240 A CA -1.123 50.923 52.037 0.014 0.000 0.789 240 A CB 0.175 19.212 19.000 0.063 0.000 1.025 240 A HN -0.084 nan 8.150 nan 0.000 0.490 241 P HA -0.183 nan 4.420 nan 0.000 0.217 241 P C 1.287 178.542 177.300 -0.074 0.000 1.148 241 P CA 1.140 64.213 63.100 -0.045 0.000 0.828 241 P CB -0.066 31.630 31.700 -0.006 0.000 0.783 242 L N -1.942 119.245 121.223 -0.061 0.000 2.042 242 L HA -0.146 4.198 4.340 0.006 0.000 0.210 242 L C 0.965 177.647 176.870 -0.313 0.000 1.076 242 L CA 0.607 55.401 54.840 -0.076 0.000 0.749 242 L CB -1.082 41.017 42.059 0.067 0.000 0.893 242 L HN -0.034 nan 8.230 nan 0.000 0.432 243 I N 0.510 120.780 120.570 -0.501 0.000 2.683 243 I HA 0.011 4.184 4.170 0.006 0.000 0.286 243 I C -2.020 173.803 176.117 -0.489 0.000 1.175 243 I CA -1.456 59.335 61.300 -0.847 0.000 1.429 243 I CB -0.343 37.253 38.000 -0.674 0.000 1.371 243 I HN -0.228 nan 8.210 nan 0.000 0.569 244 P HA 0.156 nan 4.420 nan 0.000 0.270 244 P C -0.162 177.011 177.300 -0.212 0.000 1.242 244 P CA 0.025 62.947 63.100 -0.296 0.000 0.768 244 P CB 0.248 31.774 31.700 -0.289 0.000 0.820 245 M N 1.442 120.939 119.600 -0.173 0.000 2.461 245 M HA -0.247 4.236 4.480 0.006 0.000 0.203 245 M C 1.457 177.534 176.300 -0.372 0.000 0.428 245 M CA 0.620 55.737 55.300 -0.304 0.000 0.509 245 M CB -1.144 31.383 32.600 -0.121 0.000 1.851 245 M HN 0.457 nan 8.290 nan 0.000 0.834 246 E N 1.820 121.882 120.200 -0.229 0.000 2.187 246 E HA -0.245 4.108 4.350 0.006 0.000 0.199 246 E C 1.431 177.907 176.600 -0.208 0.000 1.004 246 E CA 2.495 58.818 56.400 -0.128 0.000 0.813 246 E CB -0.819 28.809 29.700 -0.121 0.000 0.736 246 E HN 0.863 nan 8.360 nan 0.000 0.468 247 H N -0.606 118.407 119.070 -0.095 0.000 2.518 247 H HA -0.008 4.551 4.556 0.005 0.000 0.292 247 H C 1.460 176.694 175.328 -0.157 0.000 1.068 247 H CA 1.213 57.176 56.048 -0.141 0.000 1.275 247 H CB -0.750 28.918 29.762 -0.157 0.000 1.375 247 H HN 0.219 nan 8.280 nan 0.000 0.563 248 c N 1.519 119.875 118.600 -0.406 0.000 2.618 248 c HA 0.045 4.618 4.570 0.006 0.000 0.264 248 c C 2.634 176.312 174.090 -0.686 0.000 1.334 248 c CA 0.495 56.549 56.329 -0.459 0.000 1.731 248 c CB -0.766 41.395 42.510 -0.582 0.000 1.852 248 c HN 0.622 nan 8.230 nan 0.000 0.566 249 T N 1.515 115.765 114.554 -0.507 0.000 2.607 249 T HA -0.198 4.155 4.350 0.006 0.000 0.267 249 T C 1.872 176.605 174.700 0.055 0.000 1.049 249 T CA 2.524 64.503 62.100 -0.202 0.000 1.162 249 T CB -0.474 68.491 68.868 0.162 0.000 0.863 249 T HN 0.592 nan 8.240 nan 0.000 0.424 250 T N 1.749 116.326 114.554 0.039 0.000 2.595 250 T HA -0.140 4.213 4.350 0.006 0.000 0.264 250 T C 2.049 176.772 174.700 0.038 0.000 1.058 250 T CA 1.630 63.780 62.100 0.083 0.000 1.166 250 T CB -0.355 68.576 68.868 0.106 0.000 0.863 250 T HN 0.244 nan 8.240 nan 0.000 0.415 251 R N 0.970 121.456 120.500 -0.023 0.000 2.133 251 R HA -0.181 4.162 4.340 0.006 0.000 0.245 251 R C 1.997 178.235 176.300 -0.102 0.000 1.137 251 R CA 1.979 58.048 56.100 -0.050 0.000 0.947 251 R CB -1.317 28.944 30.300 -0.065 0.000 0.865 251 R HN 0.434 nan 8.270 nan 0.000 0.437 252 F N 0.048 119.779 119.950 -0.365 0.000 2.046 252 F HA -0.139 4.392 4.527 0.006 0.000 0.297 252 F C 1.780 177.353 175.800 -0.377 0.000 1.123 252 F CA 1.755 59.461 58.000 -0.490 0.000 1.199 252 F CB -0.762 37.678 39.000 -0.932 0.000 0.972 252 F HN 0.068 nan 8.300 nan 0.000 0.474 253 F N 1.191 120.952 119.950 -0.315 0.000 2.408 253 F HA -0.114 4.416 4.527 0.005 0.000 0.300 253 F C 2.310 177.961 175.800 -0.248 0.000 1.090 253 F CA 1.470 59.266 58.000 -0.339 0.000 1.427 253 F CB -0.860 38.130 39.000 -0.018 0.000 1.070 253 F HN 0.162 nan 8.300 nan 0.000 0.549 254 E N -0.897 119.274 120.200 -0.048 0.000 2.208 254 E HA -0.126 4.227 4.350 0.006 0.000 0.193 254 E C 2.095 178.630 176.600 -0.108 0.000 0.988 254 E CA 1.361 57.746 56.400 -0.025 0.000 0.828 254 E CB -0.215 29.485 29.700 -0.001 0.000 0.763 254 E HN 0.280 nan 8.360 nan 0.000 0.478 255 T N 0.220 114.627 114.554 -0.244 0.000 2.812 255 T HA -0.126 4.227 4.350 0.006 0.000 0.264 255 T C 2.015 176.533 174.700 -0.303 0.000 1.042 255 T CA 0.947 62.880 62.100 -0.278 0.000 1.140 255 T CB -0.188 68.462 68.868 -0.362 0.000 0.870 255 T HN 0.320 nan 8.240 nan 0.000 0.445 256 c N 1.351 119.688 118.600 -0.438 0.000 2.435 256 c HA 0.009 4.582 4.570 0.006 0.000 0.279 256 c C 1.570 175.627 174.090 -0.055 0.000 1.321 256 c CA -0.533 55.626 56.329 -0.283 0.000 1.752 256 c CB -0.998 41.347 42.510 -0.276 0.000 1.959 256 c HN 0.516 nan 8.230 nan 0.000 0.500 257 D N 1.414 121.813 120.400 -0.002 0.000 2.598 257 D HA 0.046 4.690 4.640 0.006 0.000 0.231 257 D C 1.229 177.547 176.300 0.030 0.000 1.127 257 D CA 0.129 54.167 54.000 0.064 0.000 1.126 257 D CB -0.455 40.394 40.800 0.081 0.000 1.124 257 D HN 0.406 nan 8.370 nan 0.000 0.485 258 L N 1.077 122.316 121.223 0.028 0.000 1.956 258 L HA -0.223 4.121 4.340 0.006 0.000 0.216 258 L C 1.846 178.731 176.870 0.024 0.000 1.073 258 L CA 1.697 56.546 54.840 0.016 0.000 0.762 258 L CB -0.578 41.495 42.059 0.023 0.000 0.889 258 L HN 0.372 nan 8.230 nan 0.000 0.433 259 D N -0.846 119.579 120.400 0.042 0.000 2.338 259 D HA -0.157 4.486 4.640 0.006 0.000 0.239 259 D C 0.444 176.754 176.300 0.017 0.000 1.095 259 D CA -0.030 53.989 54.000 0.031 0.000 0.888 259 D CB -1.033 39.792 40.800 0.041 0.000 0.899 259 D HN 0.334 nan 8.370 nan 0.000 0.525 260 N N 1.217 119.929 118.700 0.019 0.000 2.689 260 N HA -0.187 4.557 4.740 0.006 0.000 0.263 260 N C -0.448 175.051 175.510 -0.017 0.000 0.987 260 N CA 0.876 53.931 53.050 0.009 0.000 0.782 260 N CB -0.490 37.998 38.487 0.002 0.000 0.903 260 N HN 0.537 nan 8.380 nan 0.000 0.547 261 D N 0.049 120.430 120.400 -0.032 0.000 2.398 261 D HA 0.047 4.690 4.640 0.006 0.000 0.210 261 D C 0.446 176.611 176.300 -0.225 0.000 1.094 261 D CA 0.093 54.013 54.000 -0.134 0.000 0.839 261 D CB 0.308 41.012 40.800 -0.160 0.000 0.963 261 D HN 0.260 nan 8.370 nan 0.000 0.506 262 K N -0.780 119.587 120.400 -0.055 0.000 3.467 262 K HA -0.161 4.162 4.320 0.006 0.000 0.309 262 K C -1.065 175.697 176.600 0.269 0.000 1.350 262 K CA 0.539 56.854 56.287 0.046 0.000 0.934 262 K CB -2.554 29.950 32.500 0.008 0.000 1.312 262 K HN 0.340 nan 8.250 nan 0.000 0.461 263 Y N 0.212 120.558 120.300 0.077 0.000 2.425 263 Y HA 0.476 5.029 4.550 0.006 0.000 0.344 263 Y C 0.659 176.671 175.900 0.187 0.000 0.969 263 Y CA -2.163 56.003 58.100 0.109 0.000 1.052 263 Y CB 1.215 39.730 38.460 0.092 0.000 1.215 263 Y HN -0.173 nan 8.280 nan 0.000 0.451 264 I N 3.403 124.182 120.570 0.348 0.000 2.301 264 I HA 0.381 4.554 4.170 0.006 0.000 0.292 264 I C 0.694 177.093 176.117 0.470 0.000 1.046 264 I CA -0.443 61.080 61.300 0.372 0.000 1.282 264 I CB 0.204 38.421 38.000 0.362 0.000 1.409 264 I HN 0.630 nan 8.210 nan 0.000 0.484 265 A N 5.592 128.679 122.820 0.444 0.000 2.246 265 A HA 0.391 4.715 4.320 0.006 0.000 0.291 265 A C 1.068 178.771 177.584 0.199 0.000 1.103 265 A CA -0.440 51.795 52.037 0.330 0.000 0.844 265 A CB 0.463 19.617 19.000 0.258 0.000 1.136 265 A HN 0.651 nan 8.150 nan 0.000 0.500 266 L N 0.173 121.262 121.223 -0.222 0.000 2.017 266 L HA -0.157 4.186 4.340 0.006 0.000 0.208 266 L C 1.924 178.716 176.870 -0.130 0.000 1.073 266 L CA 3.144 57.606 54.840 -0.629 0.000 0.745 266 L CB -1.040 40.555 42.059 -0.773 0.000 0.894 266 L HN 0.911 nan 8.230 nan 0.000 0.432 267 D N -1.653 118.730 120.400 -0.027 0.000 2.144 267 D HA -0.218 4.425 4.640 0.006 0.000 0.200 267 D C 1.742 178.106 176.300 0.107 0.000 0.978 267 D CA 1.504 55.535 54.000 0.050 0.000 0.833 267 D CB -0.465 40.365 40.800 0.050 0.000 0.961 267 D HN 0.523 nan 8.370 nan 0.000 0.470 268 E N -0.346 119.943 120.200 0.148 0.000 2.047 268 E HA -0.141 4.212 4.350 0.006 0.000 0.191 268 E C 1.783 178.511 176.600 0.213 0.000 0.987 268 E CA 0.802 57.297 56.400 0.158 0.000 0.799 268 E CB -0.372 29.443 29.700 0.191 0.000 0.752 268 E HN 0.474 nan 8.360 nan 0.000 0.449 269 W N 1.942 123.336 121.300 0.158 0.000 2.332 269 W HA -0.219 4.444 4.660 0.005 0.000 0.321 269 W C 2.206 178.903 176.519 0.297 0.000 1.219 269 W CA 1.990 59.521 57.345 0.310 0.000 1.277 269 W CB -0.492 29.239 29.460 0.451 0.000 1.161 269 W HN 0.055 nan 8.180 nan 0.000 0.476 270 A N 1.476 124.510 122.820 0.355 0.000 1.851 270 A HA -0.144 4.179 4.320 0.006 0.000 0.216 270 A C 2.363 180.024 177.584 0.128 0.000 1.195 270 A CA 2.856 55.008 52.037 0.191 0.000 0.622 270 A CB -1.781 17.271 19.000 0.088 0.000 0.831 270 A HN 0.423 nan 8.150 nan 0.000 0.444 271 G N -1.481 107.379 108.800 0.100 0.000 2.450 271 G HA2 -0.294 3.669 3.960 0.006 0.000 0.220 271 G HA3 -0.294 3.669 3.960 0.006 0.000 0.220 271 G C 1.646 176.539 174.900 -0.012 0.000 1.130 271 G CA 1.234 46.372 45.100 0.064 0.000 0.760 271 G HN 0.587 nan 8.290 nan 0.000 0.557 272 c N -0.470 118.071 118.600 -0.098 0.000 2.432 272 c HA 0.213 4.787 4.570 0.006 0.000 0.280 272 c C 1.970 175.825 174.090 -0.391 0.000 1.353 272 c CA 0.207 56.365 56.329 -0.286 0.000 1.766 272 c CB -0.957 41.276 42.510 -0.462 0.000 1.924 272 c HN 0.372 nan 8.230 nan 0.000 0.509 273 F N 0.324 120.205 119.950 -0.116 0.000 2.693 273 F HA 0.327 4.857 4.527 0.005 0.000 0.303 273 F C 1.869 177.555 175.800 -0.191 0.000 1.097 273 F CA 0.769 58.647 58.000 -0.203 0.000 1.330 273 F CB -0.326 38.501 39.000 -0.288 0.000 1.067 273 F HN 0.322 nan 8.300 nan 0.000 0.565 274 G N 0.175 109.014 108.800 0.064 0.000 2.195 274 G HA2 -0.254 3.710 3.960 0.006 0.000 0.246 274 G HA3 -0.254 3.710 3.960 0.006 0.000 0.246 274 G C 0.246 175.430 174.900 0.474 0.000 0.984 274 G CA -0.259 44.950 45.100 0.181 0.000 0.633 274 G HN 0.065 nan 8.290 nan 0.000 0.525 275 I N 2.212 123.041 120.570 0.431 0.000 2.587 275 I HA 0.180 4.353 4.170 0.006 0.000 0.284 275 I C 1.059 177.390 176.117 0.357 0.000 1.134 275 I CA -0.565 61.024 61.300 0.481 0.000 1.410 275 I CB 0.351 38.518 38.000 0.278 0.000 1.392 275 I HN 0.062 nan 8.210 nan 0.000 0.545 276 K N 5.914 126.559 120.400 0.408 0.000 2.527 276 K HA -0.107 4.217 4.320 0.006 0.000 0.278 276 K C 1.052 177.770 176.600 0.198 0.000 0.981 276 K CA 0.058 56.482 56.287 0.228 0.000 1.009 276 K CB 0.689 33.295 32.500 0.177 0.000 0.895 276 K HN 0.572 nan 8.250 nan 0.000 0.493 277 Q N 2.896 122.777 119.800 0.134 0.000 2.234 277 Q HA -0.201 4.142 4.340 0.006 0.000 0.206 277 Q C 1.487 177.556 176.000 0.116 0.000 0.980 277 Q CA 1.685 57.556 55.803 0.114 0.000 0.869 277 Q CB 0.198 28.984 28.738 0.080 0.000 0.912 277 Q HN 0.552 nan 8.270 nan 0.000 0.436 278 K N -0.934 119.535 120.400 0.116 0.000 2.228 278 K HA -0.074 4.249 4.320 0.006 0.000 0.202 278 K C 0.635 177.314 176.600 0.132 0.000 1.051 278 K CA 1.205 57.555 56.287 0.104 0.000 0.960 278 K CB 0.181 32.731 32.500 0.084 0.000 0.743 278 K HN 0.094 nan 8.250 nan 0.000 0.458 279 D N 1.267 121.781 120.400 0.191 0.000 2.328 279 D HA 0.153 4.797 4.640 0.006 0.000 0.221 279 D C 0.314 176.777 176.300 0.273 0.000 1.072 279 D CA 0.121 54.254 54.000 0.222 0.000 0.850 279 D CB 0.164 41.145 40.800 0.301 0.000 0.922 279 D HN 0.250 nan 8.370 nan 0.000 0.516 280 I N 1.183 121.908 120.570 0.258 0.000 2.496 280 I HA 0.057 4.230 4.170 0.006 0.000 0.285 280 I C 0.182 176.416 176.117 0.196 0.000 1.080 280 I CA 0.167 61.689 61.300 0.370 0.000 1.404 280 I CB 0.743 38.881 38.000 0.231 0.000 1.403 280 I HN -0.272 nan 8.210 nan 0.000 0.539 281 D N 5.494 125.935 120.400 0.067 0.000 2.602 281 D HA 0.190 4.834 4.640 0.006 0.000 0.245 281 D C 0.370 176.586 176.300 -0.138 0.000 1.325 281 D CA -0.589 53.336 54.000 -0.125 0.000 0.952 281 D CB 1.408 42.075 40.800 -0.221 0.000 1.317 281 D HN 0.354 nan 8.370 nan 0.000 0.577 282 K N 1.541 121.918 120.400 -0.038 0.000 2.147 282 K HA -0.130 4.193 4.320 0.006 0.000 0.205 282 K C 1.136 177.726 176.600 -0.016 0.000 1.049 282 K CA 0.840 57.114 56.287 -0.022 0.000 0.936 282 K CB 0.241 32.729 32.500 -0.020 0.000 0.722 282 K HN 0.319 nan 8.250 nan 0.000 0.446 283 D N 1.093 121.478 120.400 -0.026 0.000 2.178 283 D HA -0.119 4.525 4.640 0.006 0.000 0.201 283 D C 1.522 177.839 176.300 0.028 0.000 0.980 283 D CA 0.825 54.823 54.000 -0.004 0.000 0.842 283 D CB 0.097 40.889 40.800 -0.014 0.000 0.948 283 D HN 0.113 nan 8.370 nan 0.000 0.472 284 L N -0.327 120.888 121.223 -0.013 0.000 2.465 284 L HA -0.044 4.300 4.340 0.006 0.000 0.224 284 L C 2.214 179.196 176.870 0.187 0.000 1.145 284 L CA 0.194 55.099 54.840 0.108 0.000 0.834 284 L CB -0.045 41.964 42.059 -0.084 0.000 0.944 284 L HN 0.006 nan 8.230 nan 0.000 0.451 285 V N -0.266 119.710 119.914 0.103 0.000 2.341 285 V HA -0.095 4.028 4.120 0.006 0.000 0.240 285 V C 1.536 177.674 176.094 0.073 0.000 1.035 285 V CA 0.350 62.712 62.300 0.103 0.000 1.033 285 V CB 0.160 32.039 31.823 0.093 0.000 0.678 285 V HN 0.103 nan 8.190 nan 0.000 0.464 286 I N 0.000 120.603 120.570 0.055 0.000 2.984 286 I HA 0.000 4.173 4.170 0.006 0.000 0.288 286 I CA 0.000 61.320 61.300 0.034 0.000 1.566 286 I CB 0.000 38.012 38.000 0.021 0.000 1.214 286 I HN 0.000 nan 8.210 nan 0.000 0.494