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 2avw_1_A DATA FIRST_RESID 48 DATA SEQUENCE VTSVWTKGVT PPANFTQGED VFHAPYVANQ GWYDITKTFN GKDDLLAGAA DATA SEQUENCE TAGNMLHWWF DQNKDQIKRY LEEHPEKQKI NFNGEQMFDV KEAIDTKNHQ DATA SEQUENCE LDSKLFEYFK EKAFPYLSTK HLGVFPDHVI DMFINGYRLS LTNHGPTPVK DATA SEQUENCE EGSKDPRGGI FDAVFTRGDQ SKLLTSRHDF KEKNLKEISD LIKKELTEGK DATA SEQUENCE ALGLSHTYAN VRINHVINLW GADFDSNGNL KAIYVTDSDS NASIGMKKYF DATA SEQUENCE VGVNSAGKVA ISAKEIKEDN IGAQVLGLFT LSTGQDSWNQ 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 48 V HA 0.000 nan 4.120 nan 0.000 0.244 48 V C 0.000 176.167 176.094 0.122 0.000 1.182 48 V CA 0.000 62.356 62.300 0.093 0.000 1.235 48 V CB 0.000 31.879 31.823 0.094 0.000 1.184 49 T N 1.215 115.851 114.554 0.136 0.000 2.918 49 T HA 0.737 5.087 4.350 0.000 0.000 0.302 49 T C 0.309 175.162 174.700 0.255 0.000 1.045 49 T CA 0.321 62.511 62.100 0.149 0.000 1.114 49 T CB 1.129 70.046 68.868 0.081 0.000 0.965 49 T HN 2.315 nan 8.240 nan 0.000 0.540 50 S N 0.959 116.811 115.700 0.253 0.000 2.542 50 S HA 0.712 5.183 4.470 0.000 0.000 0.293 50 S C -0.971 173.799 174.600 0.283 0.000 1.089 50 S CA -0.911 57.481 58.200 0.320 0.000 0.961 50 S CB 1.645 65.042 63.200 0.329 0.000 1.062 50 S HN 0.782 nan 8.310 nan 0.000 0.483 51 V N 1.978 122.041 119.914 0.248 0.000 2.483 51 V HA 0.526 4.646 4.120 0.000 0.000 0.297 51 V C -1.303 174.805 176.094 0.024 0.000 1.027 51 V CA -0.510 61.898 62.300 0.180 0.000 0.855 51 V CB 0.962 32.873 31.823 0.146 0.000 0.995 51 V HN 0.976 nan 8.190 nan 0.000 0.424 52 W N 1.595 122.986 121.300 0.151 0.000 2.639 52 W HA 0.585 5.246 4.660 0.000 0.000 0.347 52 W C 0.668 177.291 176.519 0.174 0.000 1.067 52 W CA -0.437 57.001 57.345 0.155 0.000 1.218 52 W CB 1.518 31.045 29.460 0.112 0.000 1.393 52 W HN 0.442 nan 8.180 nan 0.000 0.557 53 T N 2.470 117.297 114.554 0.454 0.000 2.946 53 T HA -0.050 4.300 4.350 0.000 0.000 0.311 53 T C 0.238 175.217 174.700 0.465 0.000 1.063 53 T CA -0.156 62.169 62.100 0.375 0.000 1.139 53 T CB 0.242 69.348 68.868 0.397 0.000 0.994 53 T HN 0.250 nan 8.240 nan 0.000 0.547 54 K N 1.533 122.211 120.400 0.462 0.000 2.491 54 K HA 0.176 4.496 4.320 0.000 0.000 0.279 54 K C 1.356 178.303 176.600 0.579 0.000 1.026 54 K CA 0.942 57.514 56.287 0.476 0.000 1.070 54 K CB -0.443 32.346 32.500 0.481 0.000 0.887 54 K HN 0.895 nan 8.250 nan 0.000 0.481 55 G N 2.143 111.162 108.800 0.364 0.000 2.176 55 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 55 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 55 G C -0.183 174.890 174.900 0.289 0.000 0.979 55 G CA 0.113 45.385 45.100 0.287 0.000 0.641 55 G HN 0.526 nan 8.290 nan 0.000 0.530 56 V N 1.874 121.998 119.914 0.350 0.000 2.407 56 V HA 0.585 4.705 4.120 0.000 0.000 0.278 56 V C 0.569 176.701 176.094 0.063 0.000 1.037 56 V CA -0.003 62.462 62.300 0.276 0.000 0.900 56 V CB 1.600 33.693 31.823 0.451 0.000 0.983 56 V HN 0.262 nan 8.190 nan 0.000 0.459 57 T N 7.702 122.226 114.554 -0.050 0.000 2.744 57 T HA 0.334 4.684 4.350 0.000 0.000 0.291 57 T C -2.473 171.925 174.700 -0.503 0.000 0.957 57 T CA -1.086 60.880 62.100 -0.222 0.000 1.002 57 T CB 1.242 70.029 68.868 -0.136 0.000 0.919 57 T HN 0.437 nan 8.240 nan 0.000 0.468 58 P HA 0.160 nan 4.420 nan 0.000 0.262 58 P C -2.320 174.589 177.300 -0.652 0.000 1.182 58 P CA -0.890 61.429 63.100 -1.301 0.000 0.761 58 P CB -0.326 30.660 31.700 -1.190 0.000 0.795 59 P HA 0.112 nan 4.420 nan 0.000 0.269 59 P C -0.077 177.077 177.300 -0.243 0.000 1.215 59 P CA 0.186 63.046 63.100 -0.400 0.000 0.780 59 P CB 0.559 31.850 31.700 -0.682 0.000 0.898 60 A N 2.046 124.748 122.820 -0.197 0.000 2.609 60 A HA 0.115 4.436 4.320 0.000 0.000 0.286 60 A C 0.503 178.034 177.584 -0.089 0.000 1.138 60 A CA -0.209 51.776 52.037 -0.086 0.000 0.960 60 A CB -0.547 18.405 19.000 -0.081 0.000 1.208 60 A HN 0.599 nan 8.150 nan 0.000 0.541 61 N N -0.483 118.092 118.700 -0.209 0.000 2.416 61 N HA 0.200 4.940 4.740 0.000 0.000 0.267 61 N C -0.753 174.584 175.510 -0.287 0.000 1.294 61 N CA -0.479 52.455 53.050 -0.193 0.000 0.891 61 N CB -0.490 37.888 38.487 -0.181 0.000 1.238 61 N HN 0.105 nan 8.380 nan 0.000 0.508 62 F N 1.365 121.154 119.950 -0.269 0.000 2.572 62 F HA 0.257 4.784 4.527 0.000 0.000 0.370 62 F C 1.345 176.889 175.800 -0.428 0.000 1.103 62 F CA 0.524 58.198 58.000 -0.544 0.000 1.286 62 F CB 0.992 39.495 39.000 -0.828 0.000 1.105 62 F HN -0.057 nan 8.300 nan 0.000 0.583 63 T N 3.346 117.703 114.554 -0.328 0.000 2.991 63 T HA 0.232 4.582 4.350 0.000 0.000 0.303 63 T C -1.045 173.723 174.700 0.114 0.000 1.015 63 T CA -0.837 61.234 62.100 -0.049 0.000 1.007 63 T CB 1.049 69.854 68.868 -0.104 0.000 1.034 63 T HN 0.474 nan 8.240 nan 0.000 0.446 64 Q N 3.385 123.453 119.800 0.446 0.000 2.276 64 Q HA 0.504 4.845 4.340 0.000 0.000 0.267 64 Q C 0.516 176.705 176.000 0.315 0.000 1.135 64 Q CA 0.311 56.421 55.803 0.513 0.000 0.910 64 Q CB 0.026 28.969 28.738 0.342 0.000 1.271 64 Q HN 0.859 nan 8.270 nan 0.000 0.417 65 G N 3.045 112.067 108.800 0.369 0.000 2.537 65 G HA2 0.172 4.133 3.960 0.000 0.000 0.297 65 G HA3 0.172 4.133 3.960 0.000 0.000 0.297 65 G C 0.399 175.443 174.900 0.240 0.000 1.310 65 G CA -0.243 45.057 45.100 0.334 0.000 1.027 65 G HN 0.728 nan 8.290 nan 0.000 0.505 66 E N 0.238 120.549 120.200 0.185 0.000 2.065 66 E HA -0.178 4.172 4.350 0.000 0.000 0.201 66 E C 0.697 177.372 176.600 0.125 0.000 1.016 66 E CA 1.901 58.378 56.400 0.129 0.000 0.818 66 E CB -0.142 29.617 29.700 0.099 0.000 0.749 66 E HN 0.551 nan 8.360 nan 0.000 0.453 67 D N -0.072 120.410 120.400 0.137 0.000 2.479 67 D HA 0.209 4.849 4.640 0.000 0.000 0.221 67 D C 0.245 176.655 176.300 0.183 0.000 1.104 67 D CA -0.043 54.035 54.000 0.128 0.000 0.849 67 D CB 1.685 42.540 40.800 0.091 0.000 1.072 67 D HN 0.016 nan 8.370 nan 0.000 0.502 68 V N 0.559 120.624 119.914 0.251 0.000 3.120 68 V HA 0.390 4.510 4.120 0.000 0.000 0.303 68 V C -1.909 174.500 176.094 0.526 0.000 1.238 68 V CA -0.988 61.519 62.300 0.346 0.000 1.008 68 V CB 2.951 34.953 31.823 0.299 0.000 1.064 68 V HN -0.101 nan 8.190 nan 0.000 0.434 69 F N 7.290 127.433 119.950 0.321 0.000 2.390 69 F HA 0.687 5.214 4.527 0.000 0.000 0.361 69 F C 0.030 176.112 175.800 0.470 0.000 1.124 69 F CA -0.167 58.018 58.000 0.309 0.000 1.149 69 F CB 0.043 39.133 39.000 0.149 0.000 1.160 69 F HN 0.763 nan 8.300 nan 0.000 0.501 70 H N 3.630 122.760 119.070 0.101 0.000 2.977 70 H HA 0.824 5.380 4.556 0.000 0.000 0.350 70 H C -1.974 173.251 175.328 -0.173 0.000 1.238 70 H CA -1.590 54.535 56.048 0.129 0.000 1.124 70 H CB 1.279 31.110 29.762 0.115 0.000 1.866 70 H HN 0.598 nan 8.280 nan 0.000 0.550 71 A N 1.979 124.518 122.820 -0.468 0.000 2.340 71 A HA 0.498 4.818 4.320 0.000 0.000 0.297 71 A C -2.922 174.574 177.584 -0.146 0.000 1.195 71 A CA -1.761 49.848 52.037 -0.714 0.000 0.769 71 A CB 0.696 18.791 19.000 -1.507 0.000 1.163 71 A HN 0.434 nan 8.150 nan 0.000 0.472 72 P HA -0.058 nan 4.420 nan 0.000 0.265 72 P C -0.404 177.008 177.300 0.186 0.000 1.187 72 P CA 0.487 63.668 63.100 0.135 0.000 0.766 72 P CB 0.099 31.838 31.700 0.065 0.000 0.820 73 Y N 3.755 124.122 120.300 0.112 0.000 2.712 73 Y HA 0.189 4.740 4.550 0.000 0.000 0.333 73 Y C -0.308 175.482 175.900 -0.183 0.000 1.225 73 Y CA 0.519 58.578 58.100 -0.069 0.000 1.499 73 Y CB 0.308 38.665 38.460 -0.172 0.000 1.288 73 Y HN 0.072 nan 8.280 nan 0.000 0.575 74 V N 6.490 125.783 119.914 -1.034 0.000 2.638 74 V HA 0.616 4.736 4.120 0.000 0.000 0.306 74 V C -0.134 175.151 176.094 -1.349 0.000 1.052 74 V CA -0.809 60.976 62.300 -0.858 0.000 0.885 74 V CB 1.291 32.863 31.823 -0.417 0.000 0.999 74 V HN 1.014 nan 8.190 nan 0.000 0.424 75 A N 3.511 125.723 122.820 -1.014 0.000 2.332 75 A HA 0.584 4.904 4.320 0.000 0.000 0.258 75 A C 0.883 178.161 177.584 -0.510 0.000 1.087 75 A CA -0.062 51.506 52.037 -0.780 0.000 0.802 75 A CB -0.088 18.712 19.000 -0.333 0.000 1.042 75 A HN 1.135 nan 8.150 nan 0.000 0.489 76 N N -0.507 117.943 118.700 -0.416 0.000 2.747 76 N HA -0.122 4.618 4.740 0.000 0.000 0.249 76 N C 0.034 175.385 175.510 -0.266 0.000 1.107 76 N CA 1.111 54.003 53.050 -0.263 0.000 0.707 76 N CB -0.578 37.809 38.487 -0.166 0.000 1.054 76 N HN 0.704 nan 8.380 nan 0.000 0.555 77 Q N -1.051 118.515 119.800 -0.389 0.000 2.217 77 Q HA 0.298 4.638 4.340 0.000 0.000 0.217 77 Q C 1.648 177.592 176.000 -0.094 0.000 0.844 77 Q CA 0.851 56.518 55.803 -0.226 0.000 0.957 77 Q CB 0.726 29.349 28.738 -0.191 0.000 1.127 77 Q HN 0.588 nan 8.270 nan 0.000 0.503 78 G N 0.745 109.429 108.800 -0.195 0.000 2.234 78 G HA2 -0.175 3.785 3.960 0.000 0.000 0.235 78 G HA3 -0.175 3.785 3.960 0.000 0.000 0.235 78 G C -0.101 174.772 174.900 -0.045 0.000 0.997 78 G CA 0.169 45.279 45.100 0.016 0.000 0.623 78 G HN 0.265 nan 8.290 nan 0.000 0.514 79 W N 0.107 121.026 121.300 -0.634 0.000 2.647 79 W HA 0.848 5.508 4.660 0.000 0.000 0.353 79 W C -0.835 175.094 176.519 -0.983 0.000 1.080 79 W CA -2.198 54.434 57.345 -1.189 0.000 1.208 79 W CB 0.453 29.016 29.460 -1.496 0.000 1.396 79 W HN 0.026 nan 8.180 nan 0.000 0.573 80 Y N 0.514 120.688 120.300 -0.208 0.000 2.570 80 Y HA 0.319 4.869 4.550 0.000 0.000 0.345 80 Y C -0.387 175.671 175.900 0.263 0.000 1.014 80 Y CA -0.877 57.295 58.100 0.119 0.000 1.063 80 Y CB 2.107 40.760 38.460 0.321 0.000 1.272 80 Y HN 0.410 nan 8.280 nan 0.000 0.477 81 D N 1.206 121.659 120.400 0.089 0.000 2.968 81 D HA 0.261 4.901 4.640 0.000 0.000 0.301 81 D C -1.075 175.186 176.300 -0.065 0.000 1.226 81 D CA -0.060 53.978 54.000 0.064 0.000 0.746 81 D CB -0.045 40.759 40.800 0.006 0.000 1.278 81 D HN 0.460 nan 8.370 nan 0.000 0.544 82 I N 1.304 121.863 120.570 -0.019 0.000 2.741 82 I HA 0.003 4.174 4.170 0.000 0.000 0.288 82 I C 0.311 176.317 176.117 -0.185 0.000 1.192 82 I CA 0.923 62.140 61.300 -0.138 0.000 1.426 82 I CB 0.663 38.465 38.000 -0.329 0.000 1.367 82 I HN 0.167 nan 8.210 nan 0.000 0.563 83 T N 6.826 121.316 114.554 -0.107 0.000 2.807 83 T HA 0.295 4.645 4.350 0.000 0.000 0.279 83 T C -0.146 174.562 174.700 0.013 0.000 0.993 83 T CA -0.949 61.127 62.100 -0.039 0.000 0.970 83 T CB 1.205 70.088 68.868 0.024 0.000 0.950 83 T HN 0.407 nan 8.240 nan 0.000 0.441 84 K N 1.423 121.796 120.400 -0.044 0.000 2.414 84 K HA 0.192 4.512 4.320 0.000 0.000 0.272 84 K C 1.382 177.949 176.600 -0.054 0.000 0.993 84 K CA -0.085 56.134 56.287 -0.113 0.000 0.964 84 K CB 0.427 32.523 32.500 -0.674 0.000 0.925 84 K HN 0.753 nan 8.250 nan 0.000 0.487 85 T N -1.428 113.124 114.554 -0.003 0.000 2.990 85 T HA 0.110 4.460 4.350 0.000 0.000 0.250 85 T C 0.349 175.207 174.700 0.262 0.000 1.041 85 T CA -0.375 61.810 62.100 0.142 0.000 1.010 85 T CB -0.234 68.709 68.868 0.124 0.000 1.003 85 T HN 0.595 nan 8.240 nan 0.000 0.499 86 F N 3.092 123.111 119.950 0.116 0.000 2.985 86 F HA -0.158 4.369 4.527 0.000 0.000 0.303 86 F C 0.691 176.532 175.800 0.069 0.000 0.976 86 F CA 0.323 58.378 58.000 0.092 0.000 1.013 86 F CB -2.397 36.652 39.000 0.082 0.000 1.060 86 F HN 0.461 nan 8.300 nan 0.000 0.780 87 N N 0.342 119.131 118.700 0.149 0.000 2.313 87 N HA 0.343 5.083 4.740 0.000 0.000 0.207 87 N C 1.516 177.076 175.510 0.082 0.000 1.141 87 N CA 0.644 53.758 53.050 0.106 0.000 0.830 87 N CB 0.595 39.123 38.487 0.068 0.000 1.008 87 N HN 0.753 nan 8.380 nan 0.000 0.481 88 G N 0.602 109.464 108.800 0.104 0.000 2.268 88 G HA2 -0.349 3.612 3.960 0.000 0.000 0.240 88 G HA3 -0.349 3.612 3.960 0.000 0.000 0.240 88 G C 1.042 175.971 174.900 0.048 0.000 1.010 88 G CA 0.501 45.648 45.100 0.078 0.000 0.618 88 G HN 0.467 nan 8.290 nan 0.000 0.516 89 K N 0.221 120.635 120.400 0.024 0.000 2.244 89 K HA 0.147 4.467 4.320 0.000 0.000 0.200 89 K C 1.600 178.186 176.600 -0.024 0.000 1.052 89 K CA 1.053 57.339 56.287 -0.002 0.000 0.980 89 K CB 0.091 32.576 32.500 -0.025 0.000 0.838 89 K HN 0.448 nan 8.250 nan 0.000 0.481 90 D N 0.231 120.601 120.400 -0.050 0.000 2.340 90 D HA -0.041 4.599 4.640 0.000 0.000 0.217 90 D C 0.549 176.826 176.300 -0.038 0.000 1.081 90 D CA 0.199 54.167 54.000 -0.053 0.000 0.842 90 D CB 0.157 40.907 40.800 -0.082 0.000 0.934 90 D HN -0.078 nan 8.370 nan 0.000 0.511 91 D N 0.741 121.141 120.400 -0.000 0.000 2.158 91 D HA -0.121 4.519 4.640 0.000 0.000 0.197 91 D C 1.246 177.613 176.300 0.112 0.000 0.995 91 D CA 1.022 55.073 54.000 0.085 0.000 0.846 91 D CB 0.060 41.001 40.800 0.235 0.000 0.941 91 D HN 0.365 nan 8.370 nan 0.000 0.456 92 L N 0.010 121.284 121.223 0.084 0.000 3.110 92 L HA 0.272 4.613 4.340 0.000 0.000 0.266 92 L C 0.516 177.400 176.870 0.023 0.000 1.257 92 L CA -0.076 54.811 54.840 0.078 0.000 1.038 92 L CB 0.536 42.642 42.059 0.079 0.000 1.395 92 L HN -0.110 nan 8.230 nan 0.000 0.566 93 L N 0.155 121.404 121.223 0.044 0.000 2.984 93 L HA 0.306 4.646 4.340 0.000 0.000 0.246 93 L C 2.040 178.924 176.870 0.024 0.000 1.268 93 L CA -0.115 54.752 54.840 0.046 0.000 1.054 93 L CB 0.320 42.480 42.059 0.169 0.000 1.393 93 L HN 0.271 nan 8.230 nan 0.000 0.532 94 A N 0.562 123.346 122.820 -0.059 0.000 1.978 94 A HA -0.148 4.172 4.320 0.000 0.000 0.220 94 A C 2.311 179.717 177.584 -0.297 0.000 1.170 94 A CA 1.936 53.871 52.037 -0.171 0.000 0.636 94 A CB -0.614 18.259 19.000 -0.212 0.000 0.810 94 A HN 0.509 nan 8.150 nan 0.000 0.448 95 G N -0.739 107.858 108.800 -0.337 0.000 2.418 95 G HA2 0.037 3.997 3.960 0.000 0.000 0.217 95 G HA3 0.037 3.997 3.960 0.000 0.000 0.217 95 G C 1.676 176.355 174.900 -0.369 0.000 1.158 95 G CA 1.275 46.105 45.100 -0.450 0.000 0.771 95 G HN 0.807 nan 8.290 nan 0.000 0.545 96 A N 0.801 123.472 122.820 -0.249 0.000 1.970 96 A HA 0.470 4.791 4.320 0.000 0.000 0.216 96 A C 2.701 180.329 177.584 0.073 0.000 1.170 96 A CA 1.774 53.724 52.037 -0.144 0.000 0.645 96 A CB -0.456 18.536 19.000 -0.012 0.000 0.816 96 A HN 0.638 nan 8.150 nan 0.000 0.447 97 A N -0.974 121.802 122.820 -0.074 0.000 1.929 97 A HA -0.017 4.303 4.320 0.000 0.000 0.216 97 A C 2.260 179.673 177.584 -0.284 0.000 1.176 97 A CA 2.082 53.864 52.037 -0.424 0.000 0.628 97 A CB -1.026 17.554 19.000 -0.700 0.000 0.816 97 A HN 0.380 nan 8.150 nan 0.000 0.444 98 T N 0.258 114.652 114.554 -0.267 0.000 2.777 98 T HA 0.007 4.358 4.350 0.000 0.000 0.266 98 T C 2.249 176.806 174.700 -0.239 0.000 1.040 98 T CA 1.486 63.428 62.100 -0.264 0.000 1.141 98 T CB -0.402 68.259 68.868 -0.345 0.000 0.868 98 T HN 0.567 nan 8.240 nan 0.000 0.444 99 A N 1.397 124.073 122.820 -0.240 0.000 1.902 99 A HA 0.091 4.411 4.320 0.000 0.000 0.217 99 A C 2.614 180.104 177.584 -0.157 0.000 1.181 99 A CA 1.925 53.841 52.037 -0.200 0.000 0.623 99 A CB -1.396 17.479 19.000 -0.207 0.000 0.818 99 A HN 0.508 nan 8.150 nan 0.000 0.443 100 G N 0.010 108.756 108.800 -0.090 0.000 2.446 100 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 100 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 100 G C 1.448 176.019 174.900 -0.548 0.000 1.168 100 G CA 1.118 46.044 45.100 -0.290 0.000 0.771 100 G HN 0.525 nan 8.290 nan 0.000 0.551 101 N N 0.304 118.850 118.700 -0.257 0.000 2.166 101 N HA -0.038 4.702 4.740 0.000 0.000 0.186 101 N C 2.336 177.935 175.510 0.148 0.000 1.019 101 N CA 1.006 54.078 53.050 0.037 0.000 0.856 101 N CB -0.314 38.352 38.487 0.298 0.000 0.993 101 N HN 0.341 nan 8.380 nan 0.000 0.426 102 M N 0.184 119.781 119.600 -0.004 0.000 2.132 102 M HA -0.064 4.416 4.480 0.000 0.000 0.263 102 M C 1.959 178.349 176.300 0.150 0.000 1.065 102 M CA 1.134 56.477 55.300 0.072 0.000 1.122 102 M CB -0.219 32.330 32.600 -0.085 0.000 1.365 102 M HN 0.047 nan 8.290 nan 0.000 0.411 103 L N -1.094 120.029 121.223 -0.168 0.000 2.141 103 L HA -0.214 4.126 4.340 0.000 0.000 0.209 103 L C 2.499 179.000 176.870 -0.616 0.000 1.094 103 L CA 0.754 55.367 54.840 -0.379 0.000 0.763 103 L CB -0.802 40.855 42.059 -0.670 0.000 0.908 103 L HN 0.339 nan 8.230 nan 0.000 0.437 104 H N -1.737 117.004 119.070 -0.548 0.000 2.357 104 H HA -0.209 4.348 4.556 0.000 0.000 0.301 104 H C 1.748 176.926 175.328 -0.250 0.000 1.082 104 H CA 1.356 56.986 56.048 -0.697 0.000 1.342 104 H CB -0.497 28.510 29.762 -1.258 0.000 1.389 104 H HN 0.471 nan 8.280 nan 0.000 0.511 105 W N 0.430 121.776 121.300 0.075 0.000 2.355 105 W HA -0.233 4.427 4.660 0.000 0.000 0.309 105 W C 2.132 178.838 176.519 0.311 0.000 1.206 105 W CA 1.346 58.928 57.345 0.394 0.000 1.284 105 W CB -0.842 28.946 29.460 0.548 0.000 1.145 105 W HN 0.204 nan 8.180 nan 0.000 0.502 106 W N 0.168 121.534 121.300 0.110 0.000 2.374 106 W HA -0.160 4.500 4.660 0.001 0.000 0.288 106 W C 2.252 178.765 176.519 -0.010 0.000 1.218 106 W CA 2.415 59.702 57.345 -0.098 0.000 1.245 106 W CB -0.861 28.627 29.460 0.048 0.000 1.126 106 W HN -0.073 nan 8.180 nan 0.000 0.545 107 F N 0.148 120.202 119.950 0.174 0.000 2.134 107 F HA -0.275 4.252 4.527 0.000 0.000 0.299 107 F C 2.246 177.971 175.800 -0.126 0.000 1.097 107 F CA 0.941 58.972 58.000 0.052 0.000 1.264 107 F CB -0.468 38.614 39.000 0.136 0.000 1.001 107 F HN -0.215 nan 8.300 nan 0.000 0.479 108 D N -0.060 120.399 120.400 0.099 0.000 2.097 108 D HA -0.154 4.486 4.640 0.000 0.000 0.195 108 D C 2.254 178.424 176.300 -0.216 0.000 0.989 108 D CA 1.023 55.006 54.000 -0.027 0.000 0.827 108 D CB -0.528 40.300 40.800 0.047 0.000 0.966 108 D HN 0.209 nan 8.370 nan 0.000 0.456 109 Q N 0.397 119.939 119.800 -0.429 0.000 2.124 109 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 109 Q C 0.917 176.628 176.000 -0.482 0.000 0.977 109 Q CA 0.825 56.322 55.803 -0.510 0.000 0.850 109 Q CB -0.277 27.974 28.738 -0.811 0.000 0.901 109 Q HN 0.332 nan 8.270 nan 0.000 0.429 110 N N 0.432 118.771 118.700 -0.601 0.000 2.321 110 N HA 0.038 4.779 4.740 0.000 0.000 0.242 110 N C 1.046 176.212 175.510 -0.574 0.000 1.141 110 N CA -0.051 52.559 53.050 -0.734 0.000 0.864 110 N CB 0.633 38.441 38.487 -1.131 0.000 1.100 110 N HN 0.252 nan 8.380 nan 0.000 0.510 111 K N 1.293 121.482 120.400 -0.352 0.000 2.015 111 K HA -0.200 4.120 4.320 0.000 0.000 0.216 111 K C 0.581 177.027 176.600 -0.257 0.000 1.052 111 K CA 1.830 57.973 56.287 -0.241 0.000 0.937 111 K CB 0.197 32.605 32.500 -0.154 0.000 0.719 111 K HN -0.050 nan 8.250 nan 0.000 0.446 112 D N 0.203 120.448 120.400 -0.259 0.000 2.117 112 D HA -0.146 4.494 4.640 0.000 0.000 0.197 112 D C 2.160 178.289 176.300 -0.286 0.000 0.987 112 D CA 1.239 55.108 54.000 -0.219 0.000 0.829 112 D CB -0.244 40.449 40.800 -0.178 0.000 0.961 112 D HN 0.299 nan 8.370 nan 0.000 0.460 113 Q N 0.157 119.652 119.800 -0.508 0.000 2.084 113 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 113 Q C 2.356 177.963 176.000 -0.655 0.000 0.978 113 Q CA 0.650 56.008 55.803 -0.741 0.000 0.844 113 Q CB -0.182 27.586 28.738 -1.616 0.000 0.898 113 Q HN 0.364 nan 8.270 nan 0.000 0.426 114 I N 0.285 120.487 120.570 -0.614 0.000 2.252 114 I HA -0.280 3.890 4.170 0.000 0.000 0.245 114 I C 2.298 178.466 176.117 0.085 0.000 1.102 114 I CA 1.049 62.257 61.300 -0.153 0.000 1.385 114 I CB -0.236 37.707 38.000 -0.094 0.000 1.064 114 I HN 0.179 nan 8.210 nan 0.000 0.414 115 K N 1.057 121.435 120.400 -0.037 0.000 2.009 115 K HA -0.278 4.042 4.320 0.000 0.000 0.210 115 K C 2.357 178.991 176.600 0.057 0.000 1.049 115 K CA 1.742 58.033 56.287 0.006 0.000 0.929 115 K CB -0.060 32.411 32.500 -0.049 0.000 0.714 115 K HN -0.032 nan 8.250 nan 0.000 0.440 116 R N -0.124 120.398 120.500 0.037 0.000 2.073 116 R HA -0.177 4.163 4.340 0.000 0.000 0.234 116 R C 2.174 178.583 176.300 0.182 0.000 1.134 116 R CA 1.863 58.007 56.100 0.073 0.000 0.952 116 R CB -1.039 29.290 30.300 0.049 0.000 0.850 116 R HN 0.420 nan 8.270 nan 0.000 0.433 117 Y N 0.494 120.908 120.300 0.190 0.000 2.128 117 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 117 Y C 1.746 177.863 175.900 0.362 0.000 1.154 117 Y CA 2.171 60.519 58.100 0.413 0.000 1.149 117 Y CB -0.222 38.634 38.460 0.660 0.000 0.976 117 Y HN 0.069 nan 8.280 nan 0.000 0.505 118 L N -0.031 121.463 121.223 0.452 0.000 2.083 118 L HA -0.214 4.126 4.340 0.000 0.000 0.209 118 L C 2.382 179.297 176.870 0.074 0.000 1.083 118 L CA 1.631 56.624 54.840 0.254 0.000 0.752 118 L CB -0.579 41.606 42.059 0.209 0.000 0.899 118 L HN 0.315 nan 8.230 nan 0.000 0.433 119 E N 0.174 120.404 120.200 0.051 0.000 2.077 119 E HA -0.228 4.122 4.350 0.000 0.000 0.193 119 E C 1.929 178.475 176.600 -0.090 0.000 0.989 119 E CA 1.350 57.740 56.400 -0.016 0.000 0.800 119 E CB 0.032 29.726 29.700 -0.010 0.000 0.746 119 E HN 0.572 nan 8.360 nan 0.000 0.452 120 E N -0.576 119.530 120.200 -0.156 0.000 2.371 120 E HA -0.042 4.308 4.350 0.000 0.000 0.194 120 E C 0.035 176.214 176.600 -0.701 0.000 1.012 120 E CA 0.461 56.627 56.400 -0.390 0.000 0.860 120 E CB 0.202 29.645 29.700 -0.428 0.000 0.811 120 E HN 0.351 nan 8.360 nan 0.000 0.502 121 H N -0.754 118.174 119.070 -0.237 0.000 2.379 121 H HA 0.159 4.715 4.556 0.000 0.000 0.229 121 H C -2.109 173.136 175.328 -0.138 0.000 1.423 121 H CA -1.702 54.198 56.048 -0.247 0.000 1.375 121 H CB 0.765 30.235 29.762 -0.488 0.000 1.592 121 H HN 0.017 nan 8.280 nan 0.000 0.507 122 P HA -0.298 nan 4.420 nan 0.000 0.218 122 P C 1.810 179.106 177.300 -0.007 0.000 1.154 122 P CA 1.539 64.627 63.100 -0.019 0.000 0.872 122 P CB 0.420 32.099 31.700 -0.036 0.000 0.790 123 E N 0.005 120.203 120.200 -0.003 0.000 2.333 123 E HA -0.211 4.139 4.350 0.000 0.000 0.198 123 E C 1.260 177.856 176.600 -0.006 0.000 1.007 123 E CA 1.323 57.720 56.400 -0.004 0.000 0.845 123 E CB -0.742 28.957 29.700 -0.001 0.000 0.766 123 E HN 0.193 nan 8.360 nan 0.000 0.507 124 K N 0.774 121.181 120.400 0.011 0.000 2.418 124 K HA -0.035 4.285 4.320 0.000 0.000 0.195 124 K C 2.036 178.609 176.600 -0.046 0.000 1.035 124 K CA 0.680 56.964 56.287 -0.004 0.000 1.003 124 K CB -0.106 32.440 32.500 0.077 0.000 0.793 124 K HN 0.393 nan 8.250 nan 0.000 0.494 125 Q N 1.172 120.952 119.800 -0.033 0.000 2.124 125 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 125 Q C -0.198 175.723 176.000 -0.132 0.000 0.977 125 Q CA 1.385 57.142 55.803 -0.076 0.000 0.850 125 Q CB 0.340 29.041 28.738 -0.061 0.000 0.901 125 Q HN 0.095 nan 8.270 nan 0.000 0.429 126 K N 0.466 120.811 120.400 -0.092 0.000 2.259 126 K HA 0.480 4.800 4.320 0.000 0.000 0.249 126 K C -1.019 175.561 176.600 -0.033 0.000 0.942 126 K CA -0.614 55.618 56.287 -0.091 0.000 0.816 126 K CB 2.068 34.524 32.500 -0.073 0.000 1.155 126 K HN 0.067 nan 8.250 nan 0.000 0.428 127 I N 2.826 123.397 120.570 0.001 0.000 2.354 127 I HA 0.207 4.377 4.170 0.000 0.000 0.286 127 I C -0.621 175.535 176.117 0.065 0.000 1.007 127 I CA -0.758 60.560 61.300 0.031 0.000 1.167 127 I CB 1.037 39.059 38.000 0.037 0.000 1.320 127 I HN 0.422 nan 8.210 nan 0.000 0.458 128 N N 7.047 125.788 118.700 0.069 0.000 2.361 128 N HA 0.440 5.180 4.740 0.000 0.000 0.302 128 N C -1.257 174.375 175.510 0.203 0.000 1.074 128 N CA -0.323 52.796 53.050 0.114 0.000 0.850 128 N CB 2.704 41.236 38.487 0.076 0.000 1.228 128 N HN 0.509 nan 8.380 nan 0.000 0.491 129 F N 2.443 122.411 119.950 0.030 0.000 2.500 129 F HA 0.146 4.673 4.527 -0.000 0.000 0.349 129 F C 0.520 176.332 175.800 0.020 0.000 1.127 129 F CA -0.852 57.164 58.000 0.027 0.000 0.998 129 F CB 0.552 39.574 39.000 0.036 0.000 1.237 129 F HN 0.471 nan 8.300 nan 0.000 0.439 130 N N 4.522 123.389 118.700 0.280 0.000 2.699 130 N HA -0.226 4.515 4.740 0.000 0.000 0.256 130 N C 0.547 176.041 175.510 -0.028 0.000 0.993 130 N CA 1.559 54.628 53.050 0.032 0.000 0.759 130 N CB -0.975 37.418 38.487 -0.157 0.000 0.906 130 N HN 1.205 nan 8.380 nan 0.000 0.541 131 G N -1.025 107.790 108.800 0.025 0.000 2.195 131 G HA2 -0.314 3.646 3.960 0.000 0.000 0.246 131 G HA3 -0.314 3.646 3.960 0.000 0.000 0.246 131 G C -0.206 174.700 174.900 0.011 0.000 0.984 131 G CA 0.434 45.539 45.100 0.008 0.000 0.633 131 G HN 0.796 nan 8.290 nan 0.000 0.525 132 E N 0.428 120.643 120.200 0.025 0.000 2.183 132 E HA 0.534 4.884 4.350 0.000 0.000 0.271 132 E C -0.089 176.563 176.600 0.088 0.000 0.919 132 E CA -0.713 55.711 56.400 0.040 0.000 0.781 132 E CB 0.854 30.563 29.700 0.016 0.000 1.140 132 E HN 0.279 nan 8.360 nan 0.000 0.402 133 Q N 5.232 125.074 119.800 0.070 0.000 2.307 133 Q HA 0.106 4.446 4.340 0.000 0.000 0.259 133 Q C 0.428 176.497 176.000 0.116 0.000 0.998 133 Q CA -0.327 55.520 55.803 0.074 0.000 0.923 133 Q CB 0.770 29.527 28.738 0.032 0.000 1.196 133 Q HN 0.684 nan 8.270 nan 0.000 0.416 134 M N 3.814 123.510 119.600 0.161 0.000 2.466 134 M HA 0.197 4.677 4.480 0.000 0.000 0.265 134 M C -0.218 176.240 176.300 0.263 0.000 1.122 134 M CA 0.683 56.135 55.300 0.253 0.000 1.157 134 M CB -0.058 32.740 32.600 0.330 0.000 1.352 134 M HN 0.558 nan 8.290 nan 0.000 0.464 135 F N 0.183 120.059 119.950 -0.123 0.000 2.703 135 F HA 0.413 4.940 4.527 0.000 0.000 0.308 135 F C -2.041 173.655 175.800 -0.174 0.000 1.126 135 F CA -1.589 56.246 58.000 -0.275 0.000 0.959 135 F CB 1.401 39.894 39.000 -0.845 0.000 1.297 135 F HN -0.112 nan 8.300 nan 0.000 0.441 136 D N 4.105 123.876 120.400 -1.048 0.000 2.402 136 D HA 0.168 4.808 4.640 0.000 0.000 0.252 136 D C 0.391 176.019 176.300 -1.120 0.000 1.294 136 D CA -0.131 53.395 54.000 -0.789 0.000 0.948 136 D CB 2.011 42.581 40.800 -0.384 0.000 1.202 136 D HN 0.498 nan 8.370 nan 0.000 0.561 137 V N 5.091 124.424 119.914 -0.967 0.000 2.453 137 V HA -0.242 3.878 4.120 0.000 0.000 0.252 137 V C 2.000 177.909 176.094 -0.308 0.000 1.068 137 V CA 1.985 63.991 62.300 -0.491 0.000 1.070 137 V CB -0.158 31.629 31.823 -0.061 0.000 0.664 137 V HN 0.487 nan 8.190 nan 0.000 0.461 138 K N -0.536 119.700 120.400 -0.273 0.000 2.148 138 K HA -0.149 4.171 4.320 0.000 0.000 0.204 138 K C 2.042 178.531 176.600 -0.186 0.000 1.050 138 K CA 1.738 57.908 56.287 -0.195 0.000 0.942 138 K CB -0.155 32.260 32.500 -0.142 0.000 0.724 138 K HN 0.636 nan 8.250 nan 0.000 0.446 139 E N 0.574 120.643 120.200 -0.219 0.000 2.106 139 E HA -0.158 4.192 4.350 0.000 0.000 0.192 139 E C 2.061 178.597 176.600 -0.107 0.000 0.984 139 E CA 0.906 57.215 56.400 -0.153 0.000 0.806 139 E CB -0.069 29.539 29.700 -0.153 0.000 0.750 139 E HN 0.297 nan 8.360 nan 0.000 0.458 140 A N 1.463 124.219 122.820 -0.107 0.000 1.877 140 A HA -0.167 4.153 4.320 0.000 0.000 0.216 140 A C 2.193 179.820 177.584 0.071 0.000 1.186 140 A CA 1.074 53.185 52.037 0.124 0.000 0.620 140 A CB -0.567 18.675 19.000 0.404 0.000 0.822 140 A HN 0.117 nan 8.150 nan 0.000 0.443 141 I N -0.094 120.400 120.570 -0.126 0.000 2.252 141 I HA -0.221 3.949 4.170 0.000 0.000 0.245 141 I C 1.702 177.748 176.117 -0.118 0.000 1.102 141 I CA 1.422 62.600 61.300 -0.204 0.000 1.385 141 I CB -0.422 37.378 38.000 -0.333 0.000 1.064 141 I HN 0.247 nan 8.210 nan 0.000 0.414 142 D N 0.236 120.562 120.400 -0.123 0.000 2.178 142 D HA -0.133 4.507 4.640 0.000 0.000 0.201 142 D C 1.996 178.187 176.300 -0.182 0.000 0.980 142 D CA 1.910 55.840 54.000 -0.116 0.000 0.842 142 D CB -0.183 40.560 40.800 -0.095 0.000 0.948 142 D HN 0.409 nan 8.370 nan 0.000 0.472 143 T N -1.880 112.534 114.554 -0.232 0.000 3.092 143 T HA 0.086 4.436 4.350 0.000 0.000 0.258 143 T C 1.508 175.948 174.700 -0.433 0.000 1.031 143 T CA -0.291 61.511 62.100 -0.497 0.000 0.925 143 T CB 0.168 68.834 68.868 -0.337 0.000 1.036 143 T HN 0.205 nan 8.240 nan 0.000 0.544 144 K N 1.771 121.990 120.400 -0.302 0.000 2.160 144 K HA -0.178 4.142 4.320 0.000 0.000 0.206 144 K C 1.408 177.857 176.600 -0.253 0.000 1.047 144 K CA 1.675 57.613 56.287 -0.581 0.000 0.930 144 K CB -0.563 31.649 32.500 -0.481 0.000 0.720 144 K HN 0.174 nan 8.250 nan 0.000 0.450 145 N N 0.805 119.510 118.700 0.008 0.000 2.512 145 N HA -0.039 4.701 4.740 0.000 0.000 0.183 145 N C -0.341 175.374 175.510 0.342 0.000 1.073 145 N CA 0.469 53.675 53.050 0.259 0.000 0.911 145 N CB -0.224 38.383 38.487 0.200 0.000 0.964 145 N HN 0.482 nan 8.380 nan 0.000 0.447 146 H N 0.396 119.518 119.070 0.087 0.000 2.767 146 H HA 0.108 4.664 4.556 0.000 0.000 0.316 146 H C 0.797 176.132 175.328 0.011 0.000 1.059 146 H CA -0.321 55.762 56.048 0.059 0.000 1.461 146 H CB 1.244 31.046 29.762 0.067 0.000 1.475 146 H HN 0.134 nan 8.280 nan 0.000 0.531 147 Q N 2.285 122.098 119.800 0.023 0.000 2.049 147 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 147 Q C 1.675 177.699 176.000 0.039 0.000 0.971 147 Q CA 1.164 56.913 55.803 -0.091 0.000 0.833 147 Q CB 0.254 28.865 28.738 -0.212 0.000 0.896 147 Q HN 0.670 nan 8.270 nan 0.000 0.434 148 L N 0.374 121.646 121.223 0.081 0.000 2.298 148 L HA -0.018 4.323 4.340 0.000 0.000 0.209 148 L C 0.589 177.566 176.870 0.179 0.000 1.084 148 L CA 0.490 55.403 54.840 0.121 0.000 0.816 148 L CB 0.225 42.336 42.059 0.086 0.000 0.967 148 L HN 0.264 nan 8.230 nan 0.000 0.460 149 D N -1.456 119.063 120.400 0.199 0.000 2.720 149 D HA 0.037 4.677 4.640 0.000 0.000 0.285 149 D C 0.369 176.827 176.300 0.263 0.000 1.359 149 D CA -0.231 53.900 54.000 0.218 0.000 0.818 149 D CB -0.327 40.580 40.800 0.177 0.000 1.108 149 D HN 0.047 nan 8.370 nan 0.000 0.474 150 S N -0.363 115.503 115.700 0.277 0.000 2.563 150 S HA 0.048 4.518 4.470 0.000 0.000 0.284 150 S C 1.190 175.928 174.600 0.230 0.000 1.331 150 S CA -0.388 57.948 58.200 0.228 0.000 1.047 150 S CB 2.029 65.414 63.200 0.308 0.000 0.859 150 S HN -0.038 nan 8.310 nan 0.000 0.514 151 K N 0.850 121.360 120.400 0.184 0.000 2.155 151 K HA 0.095 4.415 4.320 0.000 0.000 0.203 151 K C 1.716 178.497 176.600 0.302 0.000 1.052 151 K CA 0.878 57.293 56.287 0.214 0.000 0.948 151 K CB -0.687 31.902 32.500 0.149 0.000 0.728 151 K HN 0.640 nan 8.250 nan 0.000 0.448 152 L N -0.234 121.178 121.223 0.316 0.000 2.017 152 L HA -0.029 4.311 4.340 0.000 0.000 0.208 152 L C 1.920 178.690 176.870 -0.167 0.000 1.073 152 L CA 1.671 56.578 54.840 0.111 0.000 0.745 152 L CB -0.589 41.505 42.059 0.058 0.000 0.894 152 L HN 0.266 nan 8.230 nan 0.000 0.432 153 F N -0.118 119.763 119.950 -0.114 0.000 2.325 153 F HA -0.162 4.365 4.527 0.000 0.000 0.299 153 F C 2.467 178.293 175.800 0.045 0.000 1.090 153 F CA 1.201 59.174 58.000 -0.045 0.000 1.392 153 F CB 0.118 39.149 39.000 0.053 0.000 1.053 153 F HN 0.304 nan 8.300 nan 0.000 0.521 154 E N -0.316 119.933 120.200 0.081 0.000 2.051 154 E HA -0.326 4.024 4.350 0.000 0.000 0.192 154 E C 2.117 178.724 176.600 0.011 0.000 0.991 154 E CA 1.565 57.972 56.400 0.012 0.000 0.799 154 E CB -0.551 29.217 29.700 0.114 0.000 0.748 154 E HN 0.585 nan 8.360 nan 0.000 0.449 155 Y N 0.508 120.785 120.300 -0.039 0.000 2.165 155 Y HA -0.233 4.318 4.550 0.001 0.000 0.286 155 Y C 1.757 177.626 175.900 -0.052 0.000 1.155 155 Y CA 1.869 59.940 58.100 -0.048 0.000 1.164 155 Y CB -0.650 37.737 38.460 -0.122 0.000 0.978 155 Y HN 0.097 nan 8.280 nan 0.000 0.513 156 F N 0.913 120.662 119.950 -0.335 0.000 2.102 156 F HA -0.227 4.301 4.527 0.000 0.000 0.298 156 F C 2.482 178.053 175.800 -0.381 0.000 1.105 156 F CA 1.263 59.004 58.000 -0.431 0.000 1.239 156 F CB -0.226 38.776 39.000 0.003 0.000 0.991 156 F HN 0.106 nan 8.300 nan 0.000 0.474 157 K N 0.011 120.256 120.400 -0.258 0.000 2.116 157 K HA -0.090 4.230 4.320 0.000 0.000 0.203 157 K C 1.437 177.946 176.600 -0.153 0.000 1.052 157 K CA 1.257 57.379 56.287 -0.275 0.000 0.952 157 K CB -0.190 32.002 32.500 -0.515 0.000 0.729 157 K HN 0.123 nan 8.250 nan 0.000 0.446 158 E N 0.721 120.837 120.200 -0.141 0.000 2.140 158 E HA 0.010 4.360 4.350 0.000 0.000 0.191 158 E C 1.579 178.144 176.600 -0.060 0.000 0.973 158 E CA 0.804 57.167 56.400 -0.061 0.000 0.829 158 E CB 0.326 30.020 29.700 -0.009 0.000 0.781 158 E HN 0.292 nan 8.360 nan 0.000 0.466 159 K N -0.212 120.088 120.400 -0.166 0.000 2.380 159 K HA 0.309 4.629 4.320 0.000 0.000 0.200 159 K C 1.910 178.276 176.600 -0.390 0.000 1.201 159 K CA 0.780 56.961 56.287 -0.177 0.000 0.916 159 K CB 0.082 32.571 32.500 -0.019 0.000 1.187 159 K HN -0.004 nan 8.250 nan 0.000 0.498 160 A N 0.729 123.073 122.820 -0.794 0.000 1.874 160 A HA 0.067 4.387 4.320 0.000 0.000 0.214 160 A C 0.565 177.556 177.584 -0.988 0.000 1.189 160 A CA 1.038 52.424 52.037 -1.086 0.000 0.615 160 A CB -0.172 17.820 19.000 -1.679 0.000 0.830 160 A HN 0.189 nan 8.150 nan 0.000 0.443 161 F N -1.442 118.395 119.950 -0.189 0.000 2.688 161 F HA 0.342 4.869 4.527 0.000 0.000 0.376 161 F C -2.206 173.564 175.800 -0.050 0.000 1.428 161 F CA -2.297 55.627 58.000 -0.127 0.000 1.156 161 F CB 0.423 39.330 39.000 -0.155 0.000 1.141 161 F HN 0.072 nan 8.300 nan 0.000 0.521 162 P HA -0.158 nan 4.420 nan 0.000 0.214 162 P C 1.601 179.044 177.300 0.238 0.000 1.162 162 P CA 1.737 64.929 63.100 0.153 0.000 0.879 162 P CB 0.029 31.842 31.700 0.188 0.000 0.786 163 Y N -0.509 119.797 120.300 0.010 0.000 2.241 163 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 163 Y C 2.306 178.198 175.900 -0.013 0.000 1.166 163 Y CA 0.128 58.228 58.100 -0.001 0.000 1.203 163 Y CB -0.973 37.489 38.460 0.004 0.000 0.977 163 Y HN -0.149 nan 8.280 nan 0.000 0.529 164 L N -0.786 120.541 121.223 0.174 0.000 2.051 164 L HA -0.320 4.021 4.340 0.000 0.000 0.214 164 L C 2.256 179.140 176.870 0.024 0.000 1.076 164 L CA 1.405 56.289 54.840 0.073 0.000 0.758 164 L CB -0.611 41.474 42.059 0.044 0.000 0.890 164 L HN 0.097 nan 8.230 nan 0.000 0.433 165 S N -1.611 114.109 115.700 0.034 0.000 2.555 165 S HA -0.074 4.396 4.470 0.000 0.000 0.230 165 S C 1.599 176.192 174.600 -0.011 0.000 0.978 165 S CA 1.035 59.252 58.200 0.029 0.000 0.934 165 S CB -0.069 63.158 63.200 0.045 0.000 0.766 165 S HN 0.438 nan 8.310 nan 0.000 0.533 166 T N 1.019 115.531 114.554 -0.070 0.000 3.054 166 T HA 0.210 4.560 4.350 0.000 0.000 0.255 166 T C 0.966 175.462 174.700 -0.340 0.000 1.035 166 T CA 0.037 62.045 62.100 -0.154 0.000 0.941 166 T CB 0.233 69.016 68.868 -0.142 0.000 1.026 166 T HN 0.275 nan 8.240 nan 0.000 0.533 167 K N 0.548 120.758 120.400 -0.316 0.000 2.438 167 K HA 0.165 4.485 4.320 0.000 0.000 0.205 167 K C -0.298 176.084 176.600 -0.363 0.000 1.033 167 K CA -0.365 55.701 56.287 -0.369 0.000 1.089 167 K CB 0.479 32.921 32.500 -0.097 0.000 0.857 167 K HN 0.225 nan 8.250 nan 0.000 0.522 168 H N -0.198 118.893 119.070 0.034 0.000 2.861 168 H HA -0.196 4.360 4.556 0.000 0.000 0.289 168 H C -0.390 174.954 175.328 0.025 0.000 1.176 168 H CA 0.754 56.821 56.048 0.031 0.000 1.146 168 H CB -2.369 27.409 29.762 0.027 0.000 1.330 168 H HN 0.221 nan 8.280 nan 0.000 0.379 169 L N 0.088 121.344 121.223 0.055 0.000 2.325 169 L HA 0.689 5.029 4.340 0.000 0.000 0.278 169 L C 1.201 178.064 176.870 -0.011 0.000 1.023 169 L CA -0.286 54.574 54.840 0.033 0.000 0.811 169 L CB 2.184 44.257 42.059 0.024 0.000 1.249 169 L HN 0.258 nan 8.230 nan 0.000 0.431 170 G N 1.041 109.813 108.800 -0.048 0.000 2.644 170 G HA2 0.713 4.673 3.960 0.000 0.000 0.307 170 G HA3 0.713 4.673 3.960 0.000 0.000 0.307 170 G C -0.921 173.860 174.900 -0.199 0.000 1.250 170 G CA -0.521 44.493 45.100 -0.145 0.000 0.996 170 G HN 0.469 nan 8.290 nan 0.000 0.489 171 V N -2.557 117.155 119.914 -0.337 0.000 2.864 171 V HA 0.773 4.894 4.120 0.000 0.000 0.314 171 V C -0.872 174.941 176.094 -0.468 0.000 1.073 171 V CA -1.352 60.731 62.300 -0.361 0.000 0.956 171 V CB 1.516 32.954 31.823 -0.642 0.000 1.023 171 V HN 0.502 nan 8.190 nan 0.000 0.435 172 F N 2.411 122.070 119.950 -0.484 0.000 2.385 172 F HA 0.499 5.026 4.527 -0.000 0.000 0.336 172 F C -1.359 174.031 175.800 -0.684 0.000 1.100 172 F CA -1.681 55.931 58.000 -0.647 0.000 1.116 172 F CB 1.905 40.482 39.000 -0.705 0.000 1.166 172 F HN 0.364 nan 8.300 nan 0.000 0.511 173 P HA -0.189 nan 4.420 nan 0.000 0.215 173 P C 0.990 178.072 177.300 -0.365 0.000 1.153 173 P CA 1.563 64.307 63.100 -0.594 0.000 0.853 173 P CB 0.047 31.299 31.700 -0.747 0.000 0.788 174 D N -1.533 118.679 120.400 -0.313 0.000 2.097 174 D HA -0.226 4.415 4.640 0.000 0.000 0.195 174 D C 1.659 177.976 176.300 0.028 0.000 0.989 174 D CA 1.701 55.662 54.000 -0.064 0.000 0.827 174 D CB -1.522 39.327 40.800 0.082 0.000 0.966 174 D HN 0.213 nan 8.370 nan 0.000 0.456 175 H N 0.416 119.414 119.070 -0.119 0.000 2.319 175 H HA -0.014 4.542 4.556 0.000 0.000 0.299 175 H C 2.468 177.738 175.328 -0.098 0.000 1.092 175 H CA 1.021 57.002 56.048 -0.111 0.000 1.302 175 H CB -0.728 28.964 29.762 -0.116 0.000 1.373 175 H HN 0.078 nan 8.280 nan 0.000 0.497 176 V N 0.804 120.688 119.914 -0.048 0.000 2.287 176 V HA -0.228 3.892 4.120 0.000 0.000 0.248 176 V C 2.590 178.694 176.094 0.016 0.000 1.053 176 V CA 1.824 64.060 62.300 -0.107 0.000 1.027 176 V CB -0.594 31.018 31.823 -0.352 0.000 0.646 176 V HN 0.284 nan 8.190 nan 0.000 0.447 177 I N 0.073 120.625 120.570 -0.030 0.000 2.226 177 I HA -0.220 3.950 4.170 0.000 0.000 0.245 177 I C 2.247 178.401 176.117 0.061 0.000 1.100 177 I CA 1.559 62.855 61.300 -0.007 0.000 1.374 177 I CB -0.525 37.410 38.000 -0.109 0.000 1.057 177 I HN 0.309 nan 8.210 nan 0.000 0.413 178 D N 0.394 120.832 120.400 0.063 0.000 2.182 178 D HA -0.228 4.412 4.640 0.000 0.000 0.201 178 D C 2.061 178.495 176.300 0.224 0.000 0.986 178 D CA 1.283 55.367 54.000 0.139 0.000 0.847 178 D CB -0.215 40.616 40.800 0.051 0.000 0.942 178 D HN 0.357 nan 8.370 nan 0.000 0.467 179 M N -0.735 118.977 119.600 0.186 0.000 2.123 179 M HA -0.120 4.360 4.480 0.000 0.000 0.263 179 M C 2.080 178.497 176.300 0.195 0.000 1.069 179 M CA 1.067 56.477 55.300 0.183 0.000 1.133 179 M CB -0.148 32.562 32.600 0.182 0.000 1.356 179 M HN -0.061 nan 8.290 nan 0.000 0.415 180 F N 1.164 121.179 119.950 0.108 0.000 2.102 180 F HA -0.209 4.318 4.527 0.000 0.000 0.298 180 F C 1.792 177.664 175.800 0.120 0.000 1.105 180 F CA 1.883 59.965 58.000 0.137 0.000 1.239 180 F CB -0.073 39.047 39.000 0.200 0.000 0.991 180 F HN 0.102 nan 8.300 nan 0.000 0.474 181 I N -0.131 120.565 120.570 0.211 0.000 2.272 181 I HA -0.233 3.938 4.170 0.000 0.000 0.235 181 I C 1.697 177.876 176.117 0.103 0.000 1.071 181 I CA 1.404 62.779 61.300 0.125 0.000 1.374 181 I CB -0.628 37.270 38.000 -0.169 0.000 1.121 181 I HN 0.052 nan 8.210 nan 0.000 0.420 182 N N 0.530 119.286 118.700 0.094 0.000 2.354 182 N HA 0.021 4.761 4.740 0.000 0.000 0.179 182 N C 1.192 176.657 175.510 -0.075 0.000 1.021 182 N CA 1.225 54.302 53.050 0.045 0.000 0.887 182 N CB 0.091 38.623 38.487 0.076 0.000 0.974 182 N HN 0.512 nan 8.380 nan 0.000 0.437 183 G N -1.250 107.540 108.800 -0.017 0.000 2.141 183 G HA2 -0.287 3.673 3.960 0.000 0.000 0.231 183 G HA3 -0.287 3.673 3.960 0.000 0.000 0.231 183 G C -0.492 174.378 174.900 -0.050 0.000 0.984 183 G CA -0.512 44.557 45.100 -0.051 0.000 0.660 183 G HN 0.341 nan 8.290 nan 0.000 0.525 184 Y N 1.220 121.514 120.300 -0.010 0.000 2.620 184 Y HA 0.271 4.821 4.550 0.000 0.000 0.330 184 Y C 1.672 177.546 175.900 -0.044 0.000 1.186 184 Y CA -0.087 57.993 58.100 -0.034 0.000 1.467 184 Y CB 0.443 38.873 38.460 -0.050 0.000 1.262 184 Y HN 0.146 nan 8.280 nan 0.000 0.550 185 R N 3.963 124.532 120.500 0.115 0.000 2.458 185 R HA 0.078 4.418 4.340 0.000 0.000 0.303 185 R C -0.568 175.732 176.300 -0.000 0.000 1.013 185 R CA -0.242 55.881 56.100 0.039 0.000 1.026 185 R CB 0.212 30.518 30.300 0.010 0.000 0.948 185 R HN 0.580 nan 8.270 nan 0.000 0.417 186 L N 2.689 123.916 121.223 0.007 0.000 2.313 186 L HA 0.128 4.468 4.340 0.000 0.000 0.282 186 L C -0.157 176.690 176.870 -0.038 0.000 1.092 186 L CA 0.229 55.051 54.840 -0.031 0.000 0.831 186 L CB 1.170 43.267 42.059 0.064 0.000 1.159 186 L HN 0.503 nan 8.230 nan 0.000 0.442 187 S N 4.630 120.272 115.700 -0.097 0.000 2.433 187 S HA 0.375 4.845 4.470 0.000 0.000 0.310 187 S C 1.003 175.602 174.600 -0.001 0.000 1.097 187 S CA -0.796 57.374 58.200 -0.050 0.000 1.103 187 S CB 1.053 64.207 63.200 -0.076 0.000 0.992 187 S HN 0.757 nan 8.310 nan 0.000 0.469 188 L N 3.897 125.133 121.223 0.021 0.000 2.275 188 L HA -0.013 4.327 4.340 0.000 0.000 0.215 188 L C 2.581 179.490 176.870 0.065 0.000 1.119 188 L CA 1.361 56.228 54.840 0.046 0.000 0.790 188 L CB -0.794 41.286 42.059 0.035 0.000 0.919 188 L HN 0.815 nan 8.230 nan 0.000 0.443 189 T N -4.284 110.301 114.554 0.051 0.000 3.054 189 T HA -0.047 4.303 4.350 0.000 0.000 0.259 189 T C 0.985 175.755 174.700 0.116 0.000 1.092 189 T CA -0.136 62.006 62.100 0.070 0.000 1.121 189 T CB -0.467 68.431 68.868 0.051 0.000 0.912 189 T HN 0.107 nan 8.240 nan 0.000 0.489 190 N N 3.097 121.832 118.700 0.058 0.000 2.406 190 N HA -0.057 4.683 4.740 0.000 0.000 0.274 190 N C 0.913 176.429 175.510 0.010 0.000 1.249 190 N CA -0.247 52.806 53.050 0.005 0.000 0.951 190 N CB 0.104 38.526 38.487 -0.109 0.000 1.241 190 N HN 0.518 nan 8.380 nan 0.000 0.485 191 H N 1.417 120.424 119.070 -0.106 0.000 2.539 191 H HA 0.278 4.834 4.556 0.001 0.000 0.267 191 H C 0.710 175.879 175.328 -0.264 0.000 0.982 191 H CA -0.164 55.756 56.048 -0.213 0.000 1.146 191 H CB -0.237 29.454 29.762 -0.118 0.000 1.382 191 H HN 0.408 nan 8.280 nan 0.000 0.577 192 G N 1.049 109.578 108.800 -0.451 0.000 2.887 192 G HA2 0.468 4.428 3.960 0.000 0.000 0.277 192 G HA3 0.468 4.428 3.960 0.000 0.000 0.277 192 G C -2.832 171.961 174.900 -0.179 0.000 1.346 192 G CA -1.846 43.043 45.100 -0.352 0.000 1.058 192 G HN 0.046 nan 8.290 nan 0.000 0.535 193 P HA 0.220 nan 4.420 nan 0.000 0.273 193 P C 0.055 177.295 177.300 -0.100 0.000 1.250 193 P CA -0.044 63.018 63.100 -0.063 0.000 0.793 193 P CB 0.396 32.019 31.700 -0.128 0.000 1.011 194 T N 3.043 117.510 114.554 -0.144 0.000 2.853 194 T HA 0.166 4.516 4.350 0.000 0.000 0.298 194 T C -2.100 172.383 174.700 -0.362 0.000 0.978 194 T CA -0.458 61.418 62.100 -0.372 0.000 1.152 194 T CB -0.642 67.917 68.868 -0.515 0.000 0.914 194 T HN 0.264 nan 8.240 nan 0.000 0.539 195 P HA 0.153 nan 4.420 nan 0.000 0.270 195 P C -0.311 176.880 177.300 -0.181 0.000 1.242 195 P CA -0.328 62.655 63.100 -0.195 0.000 0.768 195 P CB 0.373 31.998 31.700 -0.125 0.000 0.820 196 V N 5.128 124.970 119.914 -0.120 0.000 1.959 196 V HA 0.012 4.132 4.120 0.000 0.000 0.242 196 V C 0.846 176.998 176.094 0.097 0.000 1.613 196 V CA 0.698 63.002 62.300 0.007 0.000 1.566 196 V CB -1.696 30.131 31.823 0.006 0.000 1.547 196 V HN 0.482 nan 8.190 nan 0.000 0.503 197 K N 1.770 122.272 120.400 0.169 0.000 2.400 197 K HA 0.538 4.858 4.320 0.000 0.000 0.246 197 K C -0.218 176.466 176.600 0.140 0.000 0.995 197 K CA -0.823 55.533 56.287 0.115 0.000 0.840 197 K CB 2.311 34.847 32.500 0.060 0.000 1.293 197 K HN 0.458 nan 8.250 nan 0.000 0.445 198 E N -0.072 120.161 120.200 0.055 0.000 2.345 198 E HA 0.476 4.826 4.350 0.000 0.000 0.259 198 E C -0.076 176.522 176.600 -0.002 0.000 1.117 198 E CA -0.415 55.987 56.400 0.004 0.000 0.913 198 E CB 1.322 31.016 29.700 -0.010 0.000 1.057 198 E HN 0.767 nan 8.360 nan 0.000 0.432 199 G N 0.128 108.903 108.800 -0.041 0.000 2.322 199 G HA2 0.199 4.159 3.960 0.000 0.000 0.295 199 G HA3 0.199 4.159 3.960 0.000 0.000 0.295 199 G C -0.904 173.960 174.900 -0.060 0.000 1.369 199 G CA -0.491 44.589 45.100 -0.034 0.000 0.821 199 G HN 0.517 nan 8.290 nan 0.000 0.536 200 S N -0.695 114.978 115.700 -0.046 0.000 2.593 200 S HA 0.501 4.971 4.470 0.000 0.000 0.269 200 S C 0.325 174.884 174.600 -0.067 0.000 1.334 200 S CA -0.093 58.075 58.200 -0.053 0.000 1.015 200 S CB 1.455 64.632 63.200 -0.039 0.000 0.912 200 S HN 0.892 nan 8.310 nan 0.000 0.541 201 K N 0.809 121.166 120.400 -0.072 0.000 2.218 201 K HA 0.071 4.392 4.320 0.000 0.000 0.276 201 K C -0.504 176.061 176.600 -0.059 0.000 1.022 201 K CA -0.507 55.733 56.287 -0.078 0.000 0.946 201 K CB 0.477 32.931 32.500 -0.078 0.000 1.000 201 K HN 0.706 nan 8.250 nan 0.000 0.468 202 D N 4.686 125.059 120.400 -0.045 0.000 2.383 202 D HA 0.053 4.693 4.640 0.000 0.000 0.252 202 D C -1.706 174.561 176.300 -0.055 0.000 1.166 202 D CA -1.951 52.027 54.000 -0.037 0.000 0.879 202 D CB 1.495 42.295 40.800 0.000 0.000 1.164 202 D HN 0.373 nan 8.370 nan 0.000 0.462 203 P HA -0.080 nan 4.420 nan 0.000 0.221 203 P C 0.853 178.107 177.300 -0.078 0.000 1.145 203 P CA 0.969 64.004 63.100 -0.109 0.000 0.795 203 P CB 0.227 31.813 31.700 -0.190 0.000 0.775 204 R N -1.436 119.037 120.500 -0.046 0.000 2.299 204 R HA 0.237 4.577 4.340 0.000 0.000 0.197 204 R C 1.409 177.764 176.300 0.090 0.000 0.971 204 R CA 0.621 56.747 56.100 0.044 0.000 1.030 204 R CB -0.050 30.233 30.300 -0.028 0.000 0.932 204 R HN 0.269 nan 8.270 nan 0.000 0.477 205 G N -1.922 106.878 108.800 0.001 0.000 3.111 205 G HA2 0.369 4.329 3.960 0.000 0.000 0.158 205 G HA3 0.369 4.329 3.960 0.000 0.000 0.158 205 G C 0.000 174.819 174.900 -0.135 0.000 1.161 205 G CA -0.042 45.012 45.100 -0.075 0.000 1.025 205 G HN 0.049 nan 8.290 nan 0.000 0.619 206 G N -0.219 108.506 108.800 -0.125 0.000 2.179 206 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 206 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 206 G C 1.219 176.023 174.900 -0.160 0.000 1.010 206 G CA 0.781 45.818 45.100 -0.106 0.000 0.736 206 G HN 0.722 nan 8.290 nan 0.000 0.513 207 I N -1.322 119.045 120.570 -0.338 0.000 2.264 207 I HA -0.109 4.061 4.170 0.000 0.000 0.248 207 I C 1.721 177.520 176.117 -0.530 0.000 1.111 207 I CA 1.418 62.406 61.300 -0.521 0.000 1.382 207 I CB -0.208 37.236 38.000 -0.927 0.000 1.060 207 I HN 0.240 nan 8.210 nan 0.000 0.418 208 F N 0.707 120.626 119.950 -0.052 0.000 2.772 208 F HA 0.089 4.616 4.527 0.000 0.000 0.302 208 F C 1.326 177.154 175.800 0.046 0.000 1.136 208 F CA -0.706 57.210 58.000 -0.139 0.000 1.322 208 F CB -0.339 38.629 39.000 -0.053 0.000 0.967 208 F HN 0.109 nan 8.300 nan 0.000 0.513 209 D N 0.046 120.535 120.400 0.148 0.000 2.378 209 D HA -0.063 4.577 4.640 0.000 0.000 0.227 209 D C 1.761 178.086 176.300 0.041 0.000 1.012 209 D CA 0.683 54.731 54.000 0.080 0.000 0.905 209 D CB -0.098 40.696 40.800 -0.010 0.000 0.895 209 D HN 0.246 nan 8.370 nan 0.000 0.532 210 A N -0.010 122.863 122.820 0.087 0.000 2.067 210 A HA 0.136 4.456 4.320 0.000 0.000 0.217 210 A C 2.153 179.726 177.584 -0.017 0.000 1.156 210 A CA 0.725 52.740 52.037 -0.036 0.000 0.683 210 A CB -0.006 18.749 19.000 -0.408 0.000 0.808 210 A HN 0.212 nan 8.150 nan 0.000 0.455 211 V N -2.169 117.728 119.914 -0.028 0.000 2.721 211 V HA 0.169 4.289 4.120 0.000 0.000 0.236 211 V C 0.202 175.958 176.094 -0.563 0.000 1.116 211 V CA 0.378 62.454 62.300 -0.373 0.000 1.148 211 V CB -0.393 30.989 31.823 -0.734 0.000 0.886 211 V HN 0.430 nan 8.190 nan 0.000 0.490 212 F N 2.826 122.708 119.950 -0.112 0.000 2.451 212 F HA 0.378 4.905 4.527 0.000 0.000 0.356 212 F C 1.146 176.907 175.800 -0.065 0.000 1.178 212 F CA -0.546 57.403 58.000 -0.084 0.000 1.210 212 F CB -0.202 38.752 39.000 -0.076 0.000 1.504 212 F HN 0.116 nan 8.300 nan 0.000 0.598 213 T N -0.005 114.556 114.554 0.012 0.000 2.726 213 T HA 0.455 4.805 4.350 0.000 0.000 0.294 213 T C 0.407 175.041 174.700 -0.111 0.000 1.013 213 T CA -0.919 61.150 62.100 -0.052 0.000 0.996 213 T CB 0.906 69.741 68.868 -0.055 0.000 1.016 213 T HN 0.459 nan 8.240 nan 0.000 0.529 214 R N -0.409 119.938 120.500 -0.255 0.000 2.536 214 R HA 0.545 4.885 4.340 0.000 0.000 0.279 214 R C 1.360 177.592 176.300 -0.112 0.000 1.001 214 R CA -0.127 55.675 56.100 -0.496 0.000 1.027 214 R CB 1.046 30.912 30.300 -0.722 0.000 1.096 214 R HN 1.102 nan 8.270 nan 0.000 0.502 215 G N 0.999 109.858 108.800 0.099 0.000 2.179 215 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 215 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 215 G C -0.365 174.587 174.900 0.088 0.000 0.977 215 G CA 0.498 45.661 45.100 0.106 0.000 0.641 215 G HN 0.625 nan 8.290 nan 0.000 0.533 216 D N -0.072 120.388 120.400 0.100 0.000 2.453 216 D HA 0.495 5.135 4.640 0.000 0.000 0.238 216 D C 1.358 177.719 176.300 0.101 0.000 1.088 216 D CA -0.613 53.432 54.000 0.076 0.000 0.854 216 D CB 0.744 41.571 40.800 0.045 0.000 1.076 216 D HN -0.037 nan 8.370 nan 0.000 0.533 217 Q N 1.726 121.573 119.800 0.079 0.000 2.248 217 Q HA -0.153 4.187 4.340 0.000 0.000 0.208 217 Q C 1.353 177.400 176.000 0.079 0.000 0.984 217 Q CA 1.297 57.142 55.803 0.070 0.000 0.875 217 Q CB 0.037 28.801 28.738 0.043 0.000 0.910 217 Q HN 0.617 nan 8.270 nan 0.000 0.433 218 S N -1.332 114.414 115.700 0.077 0.000 2.561 218 S HA 0.029 4.499 4.470 0.000 0.000 0.225 218 S C 1.347 176.021 174.600 0.124 0.000 0.977 218 S CA 0.315 58.566 58.200 0.084 0.000 0.926 218 S CB 0.231 63.467 63.200 0.060 0.000 0.769 218 S HN 0.021 nan 8.310 nan 0.000 0.533 219 K N 0.475 120.962 120.400 0.146 0.000 2.358 219 K HA 0.447 4.767 4.320 0.000 0.000 0.197 219 K C -0.261 176.497 176.600 0.264 0.000 1.025 219 K CA -0.255 56.176 56.287 0.239 0.000 1.104 219 K CB 0.152 32.764 32.500 0.187 0.000 0.855 219 K HN 0.368 nan 8.250 nan 0.000 0.531 220 L N 1.448 122.781 121.223 0.184 0.000 2.315 220 L HA 0.220 4.560 4.340 0.000 0.000 0.283 220 L C 0.164 177.092 176.870 0.097 0.000 1.089 220 L CA 0.398 55.318 54.840 0.133 0.000 0.833 220 L CB 0.359 42.458 42.059 0.066 0.000 1.170 220 L HN 0.130 nan 8.230 nan 0.000 0.442 221 L N 3.705 124.961 121.223 0.055 0.000 2.607 221 L HA 0.184 4.524 4.340 0.000 0.000 0.228 221 L C 0.717 177.615 176.870 0.048 0.000 1.123 221 L CA 0.127 54.998 54.840 0.052 0.000 0.890 221 L CB -0.465 41.580 42.059 -0.024 0.000 1.103 221 L HN 0.754 nan 8.230 nan 0.000 0.468 222 T N -2.386 112.181 114.554 0.021 0.000 2.952 222 T HA 0.651 5.001 4.350 0.000 0.000 0.286 222 T C -0.065 174.648 174.700 0.021 0.000 1.024 222 T CA -0.564 61.551 62.100 0.025 0.000 1.029 222 T CB 2.325 71.198 68.868 0.007 0.000 1.094 222 T HN 0.100 nan 8.240 nan 0.000 0.515 223 S N 0.527 116.247 115.700 0.033 0.000 2.579 223 S HA 0.691 5.161 4.470 0.000 0.000 0.272 223 S C -1.147 173.407 174.600 -0.077 0.000 1.141 223 S CA -1.177 56.997 58.200 -0.043 0.000 0.843 223 S CB 2.071 65.275 63.200 0.005 0.000 1.122 223 S HN 1.121 nan 8.310 nan 0.000 0.468 224 R N 1.573 121.897 120.500 -0.293 0.000 2.575 224 R HA 0.496 4.836 4.340 0.000 0.000 0.293 224 R C -1.511 174.417 176.300 -0.619 0.000 0.983 224 R CA -0.498 55.369 56.100 -0.389 0.000 0.887 224 R CB 1.110 31.252 30.300 -0.264 0.000 1.184 224 R HN 0.929 nan 8.270 nan 0.000 0.445 225 H N 1.737 120.546 119.070 -0.435 0.000 2.600 225 H HA 0.197 4.753 4.556 0.000 0.000 0.357 225 H C -1.195 173.844 175.328 -0.480 0.000 1.106 225 H CA -0.826 55.015 56.048 -0.346 0.000 1.193 225 H CB 2.478 32.088 29.762 -0.252 0.000 1.594 225 H HN 0.556 nan 8.280 nan 0.000 0.526 226 D N 1.931 122.224 120.400 -0.178 0.000 2.168 226 D HA 0.138 4.778 4.640 0.000 0.000 0.246 226 D C -0.166 176.157 176.300 0.039 0.000 1.050 226 D CA -0.507 53.390 54.000 -0.171 0.000 0.857 226 D CB 0.703 41.453 40.800 -0.084 0.000 1.169 226 D HN 0.459 nan 8.370 nan 0.000 0.453 227 F N 1.884 121.814 119.950 -0.032 0.000 2.713 227 F HA 0.144 4.671 4.527 0.000 0.000 0.294 227 F C 1.443 177.236 175.800 -0.012 0.000 1.152 227 F CA -0.574 57.413 58.000 -0.021 0.000 1.385 227 F CB 0.435 39.421 39.000 -0.024 0.000 0.981 227 F HN -0.020 nan 8.300 nan 0.000 0.514 228 K N 1.555 122.048 120.400 0.155 0.000 2.322 228 K HA 0.035 4.355 4.320 0.000 0.000 0.283 228 K C 0.572 177.214 176.600 0.069 0.000 1.042 228 K CA 0.322 56.662 56.287 0.088 0.000 0.958 228 K CB 0.646 33.176 32.500 0.051 0.000 0.984 228 K HN 0.382 nan 8.250 nan 0.000 0.473 229 E N 0.722 120.951 120.200 0.048 0.000 3.170 229 E HA -0.217 4.133 4.350 0.000 0.000 0.284 229 E C -0.542 176.072 176.600 0.024 0.000 0.967 229 E CA 1.014 57.431 56.400 0.030 0.000 0.919 229 E CB -0.359 29.356 29.700 0.025 0.000 1.469 229 E HN 0.431 nan 8.360 nan 0.000 0.444 230 K N 1.078 121.495 120.400 0.029 0.000 2.118 230 K HA 0.395 4.715 4.320 0.000 0.000 0.254 230 K C 0.165 176.738 176.600 -0.045 0.000 0.961 230 K CA -0.555 55.729 56.287 -0.004 0.000 0.876 230 K CB 1.108 33.607 32.500 -0.001 0.000 1.077 230 K HN 0.150 nan 8.250 nan 0.000 0.440 231 N N -0.358 118.303 118.700 -0.065 0.000 2.518 231 N HA 0.187 4.927 4.740 0.000 0.000 0.284 231 N C 0.680 176.123 175.510 -0.112 0.000 1.230 231 N CA -0.821 52.185 53.050 -0.072 0.000 0.941 231 N CB 0.380 38.839 38.487 -0.047 0.000 1.219 231 N HN 0.305 nan 8.380 nan 0.000 0.560 232 L N -0.609 120.556 121.223 -0.096 0.000 2.187 232 L HA -0.060 4.281 4.340 0.000 0.000 0.213 232 L C 1.818 178.630 176.870 -0.096 0.000 1.100 232 L CA 1.835 56.610 54.840 -0.108 0.000 0.765 232 L CB -0.503 41.511 42.059 -0.076 0.000 0.904 232 L HN 0.786 nan 8.230 nan 0.000 0.437 233 K N -0.841 119.517 120.400 -0.069 0.000 2.098 233 K HA -0.070 4.250 4.320 0.000 0.000 0.203 233 K C 1.907 178.474 176.600 -0.056 0.000 1.051 233 K CA 0.963 57.223 56.287 -0.044 0.000 0.957 233 K CB 0.021 32.505 32.500 -0.026 0.000 0.738 233 K HN 0.422 nan 8.250 nan 0.000 0.447 234 E N 0.595 120.750 120.200 -0.074 0.000 2.110 234 E HA -0.178 4.173 4.350 0.000 0.000 0.193 234 E C 1.948 178.470 176.600 -0.130 0.000 0.988 234 E CA 1.150 57.506 56.400 -0.073 0.000 0.804 234 E CB -0.033 29.632 29.700 -0.057 0.000 0.745 234 E HN 0.346 nan 8.360 nan 0.000 0.458 235 I N 0.756 121.182 120.570 -0.241 0.000 2.233 235 I HA -0.224 3.946 4.170 0.000 0.000 0.243 235 I C 2.417 178.395 176.117 -0.232 0.000 1.093 235 I CA 0.724 61.760 61.300 -0.441 0.000 1.380 235 I CB -0.208 37.399 38.000 -0.655 0.000 1.067 235 I HN -0.023 nan 8.210 nan 0.000 0.413 236 S N 0.633 116.259 115.700 -0.123 0.000 2.370 236 S HA -0.202 4.268 4.470 0.000 0.000 0.226 236 S C 1.605 176.272 174.600 0.113 0.000 1.033 236 S CA 1.563 59.781 58.200 0.031 0.000 1.011 236 S CB -0.370 62.885 63.200 0.091 0.000 0.852 236 S HN 0.431 nan 8.310 nan 0.000 0.457 237 D N 1.175 121.593 120.400 0.029 0.000 2.097 237 D HA -0.071 4.569 4.640 0.000 0.000 0.195 237 D C 1.961 178.260 176.300 -0.002 0.000 0.989 237 D CA 0.654 54.660 54.000 0.010 0.000 0.827 237 D CB -0.569 40.223 40.800 -0.013 0.000 0.966 237 D HN 0.203 nan 8.370 nan 0.000 0.456 238 L N 1.020 122.229 121.223 -0.024 0.000 1.989 238 L HA -0.157 4.183 4.340 0.000 0.000 0.211 238 L C 2.280 179.134 176.870 -0.027 0.000 1.071 238 L CA 1.445 56.259 54.840 -0.044 0.000 0.749 238 L CB -0.531 41.511 42.059 -0.029 0.000 0.890 238 L HN 0.003 nan 8.230 nan 0.000 0.431 239 I N -0.667 119.912 120.570 0.016 0.000 2.113 239 I HA -0.355 3.815 4.170 0.000 0.000 0.238 239 I C 2.591 178.761 176.117 0.089 0.000 1.070 239 I CA 1.750 63.077 61.300 0.044 0.000 1.332 239 I CB -0.489 37.534 38.000 0.038 0.000 1.044 239 I HN 0.306 nan 8.210 nan 0.000 0.402 240 K N 1.334 121.843 120.400 0.182 0.000 2.059 240 K HA -0.294 4.026 4.320 0.000 0.000 0.212 240 K C 2.259 178.859 176.600 -0.000 0.000 1.050 240 K CA 1.966 58.321 56.287 0.114 0.000 0.927 240 K CB -0.120 32.313 32.500 -0.111 0.000 0.714 240 K HN 0.149 nan 8.250 nan 0.000 0.447 241 K N 0.287 120.681 120.400 -0.009 0.000 2.026 241 K HA -0.172 4.148 4.320 0.000 0.000 0.208 241 K C 1.826 178.427 176.600 0.001 0.000 1.048 241 K CA 1.600 57.879 56.287 -0.015 0.000 0.929 241 K CB 0.021 32.510 32.500 -0.019 0.000 0.713 241 K HN 0.107 nan 8.250 nan 0.000 0.439 242 E N 1.105 121.298 120.200 -0.012 0.000 2.085 242 E HA -0.189 4.161 4.350 0.000 0.000 0.194 242 E C 2.152 178.763 176.600 0.019 0.000 0.994 242 E CA 0.998 57.393 56.400 -0.008 0.000 0.801 242 E CB -0.278 29.392 29.700 -0.050 0.000 0.743 242 E HN 0.391 nan 8.360 nan 0.000 0.453 243 L N 0.623 121.859 121.223 0.022 0.000 2.083 243 L HA -0.150 4.191 4.340 0.000 0.000 0.209 243 L C 2.429 179.346 176.870 0.079 0.000 1.083 243 L CA 1.322 56.190 54.840 0.047 0.000 0.752 243 L CB -0.489 41.605 42.059 0.059 0.000 0.899 243 L HN 0.122 nan 8.230 nan 0.000 0.433 244 T N -0.945 113.642 114.554 0.055 0.000 2.857 244 T HA -0.139 4.211 4.350 0.000 0.000 0.266 244 T C 1.423 176.171 174.700 0.081 0.000 1.048 244 T CA 0.944 63.078 62.100 0.058 0.000 1.139 244 T CB -0.134 68.744 68.868 0.016 0.000 0.874 244 T HN 0.387 nan 8.240 nan 0.000 0.455 245 E N 0.653 120.900 120.200 0.078 0.000 2.526 245 E HA 0.203 4.553 4.350 0.000 0.000 0.198 245 E C 1.212 177.900 176.600 0.146 0.000 1.091 245 E CA 0.050 56.509 56.400 0.099 0.000 0.880 245 E CB -0.238 29.514 29.700 0.086 0.000 0.873 245 E HN 0.520 nan 8.360 nan 0.000 0.527 246 G N 2.041 110.944 108.800 0.171 0.000 2.198 246 G HA2 -0.313 3.648 3.960 0.000 0.000 0.257 246 G HA3 -0.313 3.648 3.960 0.000 0.000 0.257 246 G C -0.137 174.970 174.900 0.345 0.000 1.042 246 G CA 0.331 45.590 45.100 0.265 0.000 0.791 246 G HN 0.194 nan 8.290 nan 0.000 0.502 247 K N -0.326 120.182 120.400 0.180 0.000 2.166 247 K HA 0.803 5.123 4.320 0.000 0.000 0.245 247 K C 0.405 176.820 176.600 -0.308 0.000 0.967 247 K CA -0.239 56.089 56.287 0.068 0.000 0.863 247 K CB 1.842 34.383 32.500 0.067 0.000 1.107 247 K HN 0.490 nan 8.250 nan 0.000 0.436 248 A N 1.750 124.160 122.820 -0.684 0.000 2.310 248 A HA 0.573 4.893 4.320 0.000 0.000 0.299 248 A C -1.046 176.277 177.584 -0.435 0.000 1.147 248 A CA -0.520 50.986 52.037 -0.886 0.000 0.818 248 A CB 0.163 18.449 19.000 -1.191 0.000 1.096 248 A HN 0.416 nan 8.150 nan 0.000 0.495 249 L N 1.178 122.146 121.223 -0.424 0.000 2.354 249 L HA 0.716 5.056 4.340 0.000 0.000 0.269 249 L C 0.611 177.306 176.870 -0.293 0.000 1.005 249 L CA -0.015 54.662 54.840 -0.272 0.000 0.819 249 L CB 2.043 43.981 42.059 -0.202 0.000 1.311 249 L HN 0.811 nan 8.230 nan 0.000 0.423 250 G N 1.776 110.501 108.800 -0.126 0.000 2.470 250 G HA2 0.621 4.581 3.960 0.000 0.000 0.320 250 G HA3 0.621 4.581 3.960 0.000 0.000 0.320 250 G C -1.921 173.003 174.900 0.040 0.000 1.245 250 G CA -0.377 44.679 45.100 -0.074 0.000 0.935 250 G HN 0.430 nan 8.290 nan 0.000 0.476 251 L N 2.800 124.015 121.223 -0.013 0.000 2.333 251 L HA 0.716 5.056 4.340 0.000 0.000 0.280 251 L C 0.357 177.252 176.870 0.042 0.000 1.004 251 L CA -0.669 54.187 54.840 0.027 0.000 0.820 251 L CB 1.860 43.954 42.059 0.058 0.000 1.247 251 L HN 0.550 nan 8.230 nan 0.000 0.416 252 S N 2.791 118.505 115.700 0.024 0.000 2.525 252 S HA 0.878 5.348 4.470 0.000 0.000 0.290 252 S C -0.607 174.030 174.600 0.063 0.000 1.152 252 S CA -0.425 57.760 58.200 -0.025 0.000 1.072 252 S CB 1.250 64.463 63.200 0.022 0.000 1.027 252 S HN 0.908 nan 8.310 nan 0.000 0.500 253 H N -1.962 117.134 119.070 0.042 0.000 3.017 253 H HA 0.657 5.213 4.556 0.000 0.000 0.346 253 H C -0.368 175.031 175.328 0.118 0.000 1.286 253 H CA -0.677 55.425 56.048 0.089 0.000 1.120 253 H CB 0.068 29.897 29.762 0.112 0.000 1.860 253 H HN 0.696 nan 8.280 nan 0.000 0.542 254 T N -0.596 114.150 114.554 0.319 0.000 2.932 254 T HA 0.302 4.652 4.350 0.000 0.000 0.312 254 T C -0.470 174.494 174.700 0.440 0.000 1.071 254 T CA 0.035 62.293 62.100 0.263 0.000 1.128 254 T CB 0.320 69.294 68.868 0.176 0.000 0.984 254 T HN 0.674 nan 8.240 nan 0.000 0.549 255 Y N -0.164 120.202 120.300 0.109 0.000 2.677 255 Y HA 0.448 4.998 4.550 0.000 0.000 0.334 255 Y C -0.684 175.232 175.900 0.025 0.000 1.196 255 Y CA -1.247 56.904 58.100 0.084 0.000 1.059 255 Y CB 1.283 39.772 38.460 0.049 0.000 1.315 255 Y HN 0.894 nan 8.280 nan 0.000 0.455 256 A N 3.927 126.558 122.820 -0.315 0.000 3.063 256 A HA 0.334 4.654 4.320 0.000 0.000 0.263 256 A C -0.974 176.553 177.584 -0.095 0.000 1.736 256 A CA 0.191 52.093 52.037 -0.225 0.000 1.408 256 A CB -1.729 17.075 19.000 -0.327 0.000 1.108 256 A HN 0.558 nan 8.150 nan 0.000 0.621 257 N N -1.469 117.260 118.700 0.049 0.000 2.732 257 N HA 0.288 5.028 4.740 0.000 0.000 0.259 257 N C 0.385 175.929 175.510 0.057 0.000 1.402 257 N CA -0.440 52.661 53.050 0.084 0.000 0.829 257 N CB 0.455 39.053 38.487 0.185 0.000 1.495 257 N HN -0.117 nan 8.380 nan 0.000 0.511 258 V N 0.694 120.636 119.914 0.047 0.000 2.277 258 V HA -0.296 3.824 4.120 0.000 0.000 0.253 258 V C 1.859 177.975 176.094 0.037 0.000 1.067 258 V CA 2.362 64.679 62.300 0.029 0.000 1.047 258 V CB -0.763 31.083 31.823 0.039 0.000 0.649 258 V HN 0.650 nan 8.190 nan 0.000 0.447 259 R N -1.061 119.467 120.500 0.047 0.000 2.310 259 R HA 0.386 4.726 4.340 0.000 0.000 0.202 259 R C 0.714 177.044 176.300 0.050 0.000 0.933 259 R CA -0.011 56.115 56.100 0.043 0.000 1.054 259 R CB -0.140 30.178 30.300 0.031 0.000 0.985 259 R HN 0.436 nan 8.270 nan 0.000 0.489 260 I N 1.767 122.377 120.570 0.068 0.000 6.697 260 I HA -0.347 3.823 4.170 0.000 0.000 0.126 260 I C -0.640 175.530 176.117 0.088 0.000 1.764 260 I CA 0.563 61.917 61.300 0.090 0.000 2.245 260 I CB -1.292 36.747 38.000 0.066 0.000 3.404 260 I HN 0.355 nan 8.210 nan 0.000 0.228 261 N N 1.655 120.395 118.700 0.067 0.000 2.578 261 N HA 0.328 5.068 4.740 0.000 0.000 0.282 261 N C -1.387 174.063 175.510 -0.100 0.000 1.119 261 N CA -0.567 52.469 53.050 -0.023 0.000 0.948 261 N CB 1.338 39.797 38.487 -0.047 0.000 1.546 261 N HN 0.322 nan 8.380 nan 0.000 0.525 262 H N 1.705 120.523 119.070 -0.420 0.000 2.600 262 H HA 0.653 5.209 4.556 0.000 0.000 0.357 262 H C -1.439 173.499 175.328 -0.649 0.000 1.106 262 H CA -0.533 55.130 56.048 -0.642 0.000 1.193 262 H CB 1.589 30.631 29.762 -1.198 0.000 1.594 262 H HN 0.165 nan 8.280 nan 0.000 0.526 263 V N 7.207 126.565 119.914 -0.926 0.000 2.581 263 V HA 0.620 4.740 4.120 0.000 0.000 0.303 263 V C -0.465 175.225 176.094 -0.674 0.000 1.041 263 V CA -0.425 61.487 62.300 -0.646 0.000 0.907 263 V CB 0.904 32.429 31.823 -0.497 0.000 0.994 263 V HN 0.797 nan 8.190 nan 0.000 0.442 264 I N 2.648 123.006 120.570 -0.353 0.000 3.264 264 I HA 0.675 4.845 4.170 0.000 0.000 0.315 264 I C -0.971 175.012 176.117 -0.223 0.000 1.154 264 I CA -1.232 59.928 61.300 -0.233 0.000 0.962 264 I CB 2.548 40.520 38.000 -0.047 0.000 1.265 264 I HN 0.489 nan 8.210 nan 0.000 0.463 265 N N 2.107 120.662 118.700 -0.242 0.000 2.455 265 N HA 0.522 5.262 4.740 0.000 0.000 0.280 265 N C -1.121 174.059 175.510 -0.550 0.000 1.055 265 N CA -0.433 52.324 53.050 -0.488 0.000 0.961 265 N CB 1.878 39.968 38.487 -0.662 0.000 1.121 265 N HN 0.526 nan 8.380 nan 0.000 0.476 266 L N 3.018 123.895 121.223 -0.577 0.000 2.283 266 L HA 0.360 4.700 4.340 0.000 0.000 0.281 266 L C -0.461 176.144 176.870 -0.441 0.000 1.033 266 L CA -0.444 54.159 54.840 -0.395 0.000 0.848 266 L CB 0.433 42.348 42.059 -0.241 0.000 1.226 266 L HN 0.781 nan 8.230 nan 0.000 0.429 267 W N 3.487 124.729 121.300 -0.098 0.000 2.574 267 W HA 0.289 4.950 4.660 0.000 0.000 0.282 267 W C 1.214 177.557 176.519 -0.294 0.000 1.197 267 W CA 0.273 57.588 57.345 -0.049 0.000 1.376 267 W CB 0.232 29.780 29.460 0.147 0.000 1.091 267 W HN 0.542 nan 8.180 nan 0.000 0.569 268 G N -0.713 107.788 108.800 -0.498 0.000 2.680 268 G HA2 0.715 4.675 3.960 0.000 0.000 0.290 268 G HA3 0.715 4.675 3.960 0.000 0.000 0.290 268 G C -1.867 172.699 174.900 -0.557 0.000 1.355 268 G CA -0.482 43.895 45.100 -1.206 0.000 0.903 268 G HN 0.143 nan 8.290 nan 0.000 0.474 269 A N 0.672 123.219 122.820 -0.455 0.000 2.491 269 A HA 0.641 4.961 4.320 0.000 0.000 0.293 269 A C -1.710 175.730 177.584 -0.239 0.000 1.047 269 A CA -0.655 51.174 52.037 -0.347 0.000 0.735 269 A CB 1.702 20.478 19.000 -0.373 0.000 1.281 269 A HN 0.452 nan 8.150 nan 0.000 0.398 270 D N 1.023 121.244 120.400 -0.297 0.000 2.175 270 D HA 0.713 5.353 4.640 0.000 0.000 0.248 270 D C -0.947 175.136 176.300 -0.363 0.000 1.047 270 D CA 0.586 54.530 54.000 -0.095 0.000 0.883 270 D CB 0.944 41.740 40.800 -0.006 0.000 1.180 270 D HN 0.266 nan 8.370 nan 0.000 0.438 271 F N 0.707 120.655 119.950 -0.004 0.000 2.551 271 F HA 0.208 4.735 4.527 0.000 0.000 0.316 271 F C 0.521 176.323 175.800 0.002 0.000 1.089 271 F CA -1.206 56.787 58.000 -0.012 0.000 0.915 271 F CB 1.259 40.250 39.000 -0.014 0.000 1.186 271 F HN 0.115 nan 8.300 nan 0.000 0.456 272 D N -0.728 119.766 120.400 0.158 0.000 2.398 272 D HA 0.137 4.777 4.640 0.000 0.000 0.247 272 D C 1.107 177.466 176.300 0.099 0.000 1.227 272 D CA -0.307 53.752 54.000 0.098 0.000 0.980 272 D CB 0.405 41.238 40.800 0.056 0.000 1.106 272 D HN 0.440 nan 8.370 nan 0.000 0.493 273 S N -0.596 115.143 115.700 0.064 0.000 2.520 273 S HA -0.192 4.278 4.470 0.000 0.000 0.249 273 S C 0.801 175.424 174.600 0.039 0.000 0.983 273 S CA 0.507 58.736 58.200 0.048 0.000 0.958 273 S CB -0.571 62.649 63.200 0.034 0.000 0.750 273 S HN 0.506 nan 8.310 nan 0.000 0.527 274 N N 0.786 119.513 118.700 0.046 0.000 2.205 274 N HA 0.227 4.967 4.740 0.000 0.000 0.201 274 N C 1.123 176.659 175.510 0.043 0.000 1.128 274 N CA 0.671 53.741 53.050 0.034 0.000 0.867 274 N CB 0.757 39.260 38.487 0.026 0.000 0.996 274 N HN 0.630 nan 8.380 nan 0.000 0.503 275 G N 1.057 109.903 108.800 0.076 0.000 2.143 275 G HA2 -0.235 3.726 3.960 0.000 0.000 0.249 275 G HA3 -0.235 3.726 3.960 0.000 0.000 0.249 275 G C -0.205 174.823 174.900 0.214 0.000 0.981 275 G CA -0.359 44.797 45.100 0.094 0.000 0.665 275 G HN 0.235 nan 8.290 nan 0.000 0.528 276 N N 0.238 119.042 118.700 0.173 0.000 2.455 276 N HA 0.425 5.166 4.740 0.000 0.000 0.280 276 N C 0.261 175.815 175.510 0.074 0.000 1.055 276 N CA -0.594 52.529 53.050 0.122 0.000 0.961 276 N CB 1.621 40.132 38.487 0.040 0.000 1.121 276 N HN 0.232 nan 8.380 nan 0.000 0.476 277 L N 2.391 123.588 121.223 -0.043 0.000 2.601 277 L HA -0.059 4.281 4.340 0.000 0.000 0.277 277 L C 1.351 178.077 176.870 -0.239 0.000 1.219 277 L CA 1.066 55.689 54.840 -0.362 0.000 0.915 277 L CB 0.239 42.095 42.059 -0.338 0.000 1.160 277 L HN 0.636 nan 8.230 nan 0.000 0.494 278 K N 3.456 123.687 120.400 -0.282 0.000 2.387 278 K HA 0.502 4.823 4.320 0.000 0.000 0.197 278 K C -0.048 176.447 176.600 -0.174 0.000 1.127 278 K CA 0.541 56.741 56.287 -0.145 0.000 0.950 278 K CB 0.572 33.025 32.500 -0.078 0.000 1.017 278 K HN 0.742 nan 8.250 nan 0.000 0.519 279 A N 0.939 123.566 122.820 -0.321 0.000 2.599 279 A HA 0.608 4.928 4.320 0.000 0.000 0.290 279 A C -1.465 175.801 177.584 -0.531 0.000 1.101 279 A CA -0.957 50.831 52.037 -0.416 0.000 0.674 279 A CB 0.881 19.567 19.000 -0.524 0.000 1.277 279 A HN 0.276 nan 8.150 nan 0.000 0.419 280 I N -2.858 117.350 120.570 -0.604 0.000 2.994 280 I HA 0.773 4.943 4.170 0.000 0.000 0.306 280 I C -1.763 173.859 176.117 -0.824 0.000 1.195 280 I CA -1.013 59.933 61.300 -0.590 0.000 1.001 280 I CB 2.174 39.976 38.000 -0.329 0.000 1.244 280 I HN 0.579 nan 8.210 nan 0.000 0.437 281 Y N 3.579 123.699 120.300 -0.301 0.000 2.331 281 Y HA 0.690 5.240 4.550 0.000 0.000 0.334 281 Y C 0.054 175.881 175.900 -0.121 0.000 0.960 281 Y CA -0.797 57.194 58.100 -0.181 0.000 1.130 281 Y CB 2.037 40.431 38.460 -0.111 0.000 1.164 281 Y HN 0.564 nan 8.280 nan 0.000 0.458 282 V N -0.543 119.344 119.914 -0.045 0.000 3.141 282 V HA 0.928 5.048 4.120 0.000 0.000 0.312 282 V C -0.515 175.670 176.094 0.152 0.000 1.157 282 V CA -0.959 61.335 62.300 -0.010 0.000 1.041 282 V CB 1.945 33.598 31.823 -0.283 0.000 1.071 282 V HN 0.698 nan 8.190 nan 0.000 0.441 283 T N -0.681 114.042 114.554 0.280 0.000 2.887 283 T HA 0.711 5.061 4.350 0.000 0.000 0.288 283 T C -1.215 173.589 174.700 0.174 0.000 1.021 283 T CA -0.325 61.980 62.100 0.341 0.000 1.000 283 T CB 1.724 70.978 68.868 0.642 0.000 1.034 283 T HN 1.032 nan 8.240 nan 0.000 0.467 284 D N 0.930 121.428 120.400 0.164 0.000 2.696 284 D HA 0.306 4.946 4.640 0.000 0.000 0.251 284 D C 1.194 177.579 176.300 0.141 0.000 1.188 284 D CA -0.601 53.492 54.000 0.154 0.000 0.876 284 D CB 2.153 43.097 40.800 0.241 0.000 1.334 284 D HN 0.550 nan 8.370 nan 0.000 0.540 285 S N 2.287 118.028 115.700 0.069 0.000 2.507 285 S HA -0.117 4.353 4.470 0.000 0.000 0.235 285 S C 0.941 175.608 174.600 0.112 0.000 0.988 285 S CA 0.591 58.802 58.200 0.018 0.000 0.944 285 S CB 0.129 63.250 63.200 -0.131 0.000 0.762 285 S HN 0.365 nan 8.310 nan 0.000 0.526 286 D N 1.562 122.108 120.400 0.244 0.000 2.333 286 D HA 0.196 4.837 4.640 0.000 0.000 0.208 286 D C 0.167 176.667 176.300 0.333 0.000 0.984 286 D CA 0.304 54.520 54.000 0.360 0.000 0.873 286 D CB 0.110 41.120 40.800 0.351 0.000 0.935 286 D HN 0.332 nan 8.370 nan 0.000 0.521 287 S N 0.941 116.789 115.700 0.246 0.000 2.565 287 S HA 0.204 4.674 4.470 0.000 0.000 0.274 287 S C 0.250 174.954 174.600 0.174 0.000 1.309 287 S CA -0.880 57.436 58.200 0.193 0.000 1.043 287 S CB 0.869 64.168 63.200 0.166 0.000 0.939 287 S HN 0.309 nan 8.310 nan 0.000 0.504 288 N N 1.211 119.998 118.700 0.145 0.000 2.340 288 N HA 0.216 4.956 4.740 0.000 0.000 0.236 288 N C 0.931 176.504 175.510 0.105 0.000 1.296 288 N CA 0.106 53.235 53.050 0.132 0.000 0.896 288 N CB 0.274 38.823 38.487 0.103 0.000 1.127 288 N HN 0.517 nan 8.380 nan 0.000 0.442 289 A N 0.309 123.186 122.820 0.094 0.000 2.131 289 A HA -0.165 4.156 4.320 0.000 0.000 0.220 289 A C 2.004 179.643 177.584 0.092 0.000 1.158 289 A CA 1.602 53.684 52.037 0.074 0.000 0.665 289 A CB -1.203 17.831 19.000 0.057 0.000 0.795 289 A HN 0.853 nan 8.150 nan 0.000 0.460 290 S N -1.027 114.729 115.700 0.092 0.000 2.558 290 S HA 0.085 4.555 4.470 0.000 0.000 0.217 290 S C 1.555 176.236 174.600 0.134 0.000 0.975 290 S CA 0.435 58.701 58.200 0.110 0.000 0.912 290 S CB -0.294 62.962 63.200 0.093 0.000 0.776 290 S HN 0.316 nan 8.310 nan 0.000 0.526 291 I N 1.982 122.605 120.570 0.087 0.000 2.188 291 I HA 0.222 4.393 4.170 0.000 0.000 0.237 291 I C 2.174 178.440 176.117 0.249 0.000 1.073 291 I CA 1.570 62.882 61.300 0.021 0.000 1.359 291 I CB -2.256 35.715 38.000 -0.047 0.000 1.083 291 I HN 0.549 nan 8.210 nan 0.000 0.412 292 G N 1.231 110.183 108.800 0.252 0.000 2.498 292 G HA2 -0.337 3.623 3.960 0.000 0.000 0.251 292 G HA3 -0.337 3.623 3.960 0.000 0.000 0.251 292 G C 0.110 175.222 174.900 0.353 0.000 1.170 292 G CA 0.193 45.532 45.100 0.399 0.000 0.944 292 G HN 0.302 nan 8.290 nan 0.000 0.567 293 M N 2.067 121.799 119.600 0.220 0.000 2.251 293 M HA 0.509 4.989 4.480 0.000 0.000 0.346 293 M C 0.312 176.722 176.300 0.184 0.000 1.499 293 M CA 0.537 55.822 55.300 -0.024 0.000 1.128 293 M CB 0.092 32.336 32.600 -0.593 0.000 1.809 293 M HN 0.399 nan 8.290 nan 0.000 0.464 294 K N 4.312 124.814 120.400 0.171 0.000 2.138 294 K HA 0.368 4.688 4.320 0.000 0.000 0.263 294 K C -0.728 175.913 176.600 0.068 0.000 0.965 294 K CA -0.864 55.527 56.287 0.173 0.000 0.868 294 K CB 1.578 34.108 32.500 0.050 0.000 1.083 294 K HN 0.549 nan 8.250 nan 0.000 0.443 295 K N 3.429 123.922 120.400 0.155 0.000 2.183 295 K HA 0.219 4.539 4.320 0.000 0.000 0.274 295 K C -1.304 175.263 176.600 -0.056 0.000 1.009 295 K CA -0.353 55.848 56.287 -0.143 0.000 0.888 295 K CB 0.663 33.122 32.500 -0.069 0.000 1.078 295 K HN 0.597 nan 8.250 nan 0.000 0.459 296 Y N 3.576 123.624 120.300 -0.420 0.000 2.376 296 Y HA 0.273 4.823 4.550 0.000 0.000 0.340 296 Y C -0.199 175.444 175.900 -0.427 0.000 0.965 296 Y CA -1.378 56.537 58.100 -0.309 0.000 1.078 296 Y CB 1.315 39.662 38.460 -0.189 0.000 1.193 296 Y HN 0.448 nan 8.280 nan 0.000 0.452 297 F N 1.894 121.835 119.950 -0.015 0.000 2.380 297 F HA 0.402 4.929 4.527 0.000 0.000 0.325 297 F C 0.114 175.853 175.800 -0.102 0.000 1.136 297 F CA -0.406 57.541 58.000 -0.088 0.000 1.171 297 F CB 0.760 39.709 39.000 -0.085 0.000 1.230 297 F HN 0.010 nan 8.300 nan 0.000 0.554 298 V N 0.579 120.531 119.914 0.063 0.000 2.823 298 V HA 0.958 5.079 4.120 0.000 0.000 0.312 298 V C -0.021 176.063 176.094 -0.016 0.000 1.072 298 V CA -0.655 61.632 62.300 -0.022 0.000 0.937 298 V CB 1.605 33.366 31.823 -0.103 0.000 1.013 298 V HN 0.994 nan 8.190 nan 0.000 0.430 299 G N 1.495 110.272 108.800 -0.038 0.000 2.377 299 G HA2 0.439 4.399 3.960 0.000 0.000 0.297 299 G HA3 0.439 4.399 3.960 0.000 0.000 0.297 299 G C -1.708 173.164 174.900 -0.047 0.000 1.547 299 G CA -0.607 44.468 45.100 -0.042 0.000 0.833 299 G HN 0.553 nan 8.290 nan 0.000 0.583 300 V N 2.275 122.161 119.914 -0.046 0.000 2.427 300 V HA 0.264 4.385 4.120 0.000 0.000 0.268 300 V C 0.727 176.798 176.094 -0.039 0.000 1.046 300 V CA -0.716 61.559 62.300 -0.042 0.000 0.970 300 V CB 0.282 32.082 31.823 -0.039 0.000 1.001 300 V HN 0.898 nan 8.190 nan 0.000 0.476 301 N N 3.732 122.411 118.700 -0.036 0.000 2.327 301 N HA 0.052 4.792 4.740 0.000 0.000 0.257 301 N C 1.275 176.767 175.510 -0.030 0.000 1.281 301 N CA -0.009 53.019 53.050 -0.036 0.000 0.942 301 N CB 0.116 38.583 38.487 -0.034 0.000 1.199 301 N HN 0.526 nan 8.380 nan 0.000 0.532 302 S N -3.080 112.602 115.700 -0.030 0.000 2.571 302 S HA -0.060 4.410 4.470 0.000 0.000 0.245 302 S C 1.226 175.814 174.600 -0.020 0.000 0.976 302 S CA 0.404 58.589 58.200 -0.026 0.000 0.954 302 S CB -0.810 62.374 63.200 -0.026 0.000 0.756 302 S HN 0.787 nan 8.310 nan 0.000 0.535 303 A N 0.360 123.169 122.820 -0.018 0.000 2.387 303 A HA 0.655 4.975 4.320 0.000 0.000 0.234 303 A C 1.559 179.136 177.584 -0.012 0.000 1.253 303 A CA 0.170 52.199 52.037 -0.013 0.000 0.894 303 A CB -0.736 18.258 19.000 -0.009 0.000 0.963 303 A HN 1.389 nan 8.150 nan 0.000 0.508 304 G N 0.101 108.891 108.800 -0.017 0.000 2.143 304 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 304 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 304 G C -0.094 174.796 174.900 -0.017 0.000 0.991 304 G CA 0.504 45.593 45.100 -0.017 0.000 0.689 304 G HN 0.446 nan 8.290 nan 0.000 0.522 305 K N 0.324 120.715 120.400 -0.016 0.000 2.164 305 K HA 0.644 4.964 4.320 0.000 0.000 0.258 305 K C 0.226 176.813 176.600 -0.023 0.000 0.951 305 K CA -1.016 55.264 56.287 -0.012 0.000 0.844 305 K CB 2.377 34.878 32.500 0.002 0.000 1.099 305 K HN 0.097 nan 8.250 nan 0.000 0.435 306 V N 2.080 121.975 119.914 -0.032 0.000 2.470 306 V HA 0.341 4.462 4.120 0.000 0.000 0.276 306 V C 0.375 176.451 176.094 -0.031 0.000 1.040 306 V CA -0.132 62.137 62.300 -0.051 0.000 1.008 306 V CB 0.464 32.229 31.823 -0.098 0.000 0.990 306 V HN 0.911 nan 8.190 nan 0.000 0.477 307 A N 6.400 129.198 122.820 -0.037 0.000 2.486 307 A HA 0.987 5.307 4.320 0.000 0.000 0.289 307 A C -0.707 176.846 177.584 -0.053 0.000 1.176 307 A CA -0.768 51.249 52.037 -0.034 0.000 0.757 307 A CB 1.800 20.778 19.000 -0.037 0.000 1.337 307 A HN 0.903 nan 8.150 nan 0.000 0.423 308 I N -2.290 118.226 120.570 -0.090 0.000 2.892 308 I HA 0.908 5.078 4.170 0.000 0.000 0.306 308 I C -0.494 175.463 176.117 -0.266 0.000 1.078 308 I CA -0.676 60.544 61.300 -0.134 0.000 1.032 308 I CB 2.096 40.037 38.000 -0.098 0.000 1.229 308 I HN 0.688 nan 8.210 nan 0.000 0.435 309 S N 2.078 117.601 115.700 -0.294 0.000 2.578 309 S HA 0.644 5.114 4.470 0.000 0.000 0.272 309 S C 0.106 174.599 174.600 -0.178 0.000 1.145 309 S CA 0.052 58.066 58.200 -0.311 0.000 0.835 309 S CB 1.687 64.819 63.200 -0.115 0.000 1.104 309 S HN 1.067 nan 8.310 nan 0.000 0.458 310 A N 1.973 124.719 122.820 -0.124 0.000 2.235 310 A HA 0.364 4.684 4.320 0.000 0.000 0.208 310 A C 0.553 178.337 177.584 0.334 0.000 1.172 310 A CA 0.729 52.856 52.037 0.150 0.000 0.786 310 A CB -0.243 18.846 19.000 0.148 0.000 0.804 310 A HN 0.582 nan 8.150 nan 0.000 0.479 311 K N -0.207 120.352 120.400 0.265 0.000 2.512 311 K HA 0.364 4.685 4.320 0.000 0.000 0.263 311 K C -0.997 175.482 176.600 -0.200 0.000 0.966 311 K CA -0.790 55.554 56.287 0.095 0.000 0.851 311 K CB 1.761 34.251 32.500 -0.016 0.000 1.395 311 K HN 0.243 nan 8.250 nan 0.000 0.440 312 E N 1.479 121.194 120.200 -0.809 0.000 2.534 312 E HA -0.072 4.278 4.350 0.000 0.000 0.264 312 E C -0.136 176.288 176.600 -0.293 0.000 0.981 312 E CA 0.200 56.160 56.400 -0.734 0.000 0.948 312 E CB 0.357 29.643 29.700 -0.690 0.000 0.934 312 E HN 0.200 nan 8.360 nan 0.000 0.459 313 I N 4.095 124.553 120.570 -0.187 0.000 2.421 313 I HA 0.055 4.225 4.170 0.000 0.000 0.291 313 I C 0.510 176.559 176.117 -0.115 0.000 1.089 313 I CA 0.674 61.906 61.300 -0.113 0.000 1.354 313 I CB -0.249 37.707 38.000 -0.073 0.000 1.413 313 I HN 0.432 nan 8.210 nan 0.000 0.513 314 K N 3.963 124.302 120.400 -0.101 0.000 2.263 314 K HA 0.300 4.620 4.320 0.000 0.000 0.249 314 K C 0.660 177.221 176.600 -0.065 0.000 1.076 314 K CA -0.779 55.455 56.287 -0.087 0.000 0.884 314 K CB 1.384 33.826 32.500 -0.096 0.000 1.394 314 K HN 0.259 nan 8.250 nan 0.000 0.476 315 E N 1.247 121.413 120.200 -0.056 0.000 2.160 315 E HA -0.192 4.158 4.350 0.000 0.000 0.195 315 E C 0.559 177.133 176.600 -0.043 0.000 0.991 315 E CA 1.850 58.223 56.400 -0.045 0.000 0.810 315 E CB 0.148 29.825 29.700 -0.040 0.000 0.742 315 E HN 0.556 nan 8.360 nan 0.000 0.466 316 D N -1.010 119.361 120.400 -0.048 0.000 2.388 316 D HA 0.003 4.643 4.640 0.000 0.000 0.221 316 D C -0.413 175.858 176.300 -0.049 0.000 1.133 316 D CA -0.086 53.887 54.000 -0.045 0.000 0.831 316 D CB -0.119 40.656 40.800 -0.043 0.000 0.962 316 D HN -0.015 nan 8.370 nan 0.000 0.502 317 N N 0.928 119.594 118.700 -0.056 0.000 2.699 317 N HA 0.120 4.860 4.740 0.000 0.000 0.271 317 N C 0.237 175.711 175.510 -0.061 0.000 1.216 317 N CA -0.516 52.498 53.050 -0.061 0.000 0.844 317 N CB 1.025 39.467 38.487 -0.076 0.000 1.462 317 N HN 0.101 nan 8.380 nan 0.000 0.555 318 I N 0.317 120.856 120.570 -0.051 0.000 3.883 318 I HA 0.529 4.699 4.170 0.000 0.000 0.326 318 I C 1.053 177.139 176.117 -0.050 0.000 1.283 318 I CA 0.031 61.303 61.300 -0.046 0.000 1.161 318 I CB -0.391 37.589 38.000 -0.034 0.000 1.012 318 I HN 0.517 nan 8.210 nan 0.000 0.421 319 G N 1.958 110.721 108.800 -0.063 0.000 2.682 319 G HA2 -0.158 3.802 3.960 0.000 0.000 0.256 319 G HA3 -0.158 3.802 3.960 0.000 0.000 0.256 319 G C -0.109 174.752 174.900 -0.065 0.000 1.333 319 G CA -0.101 44.947 45.100 -0.085 0.000 0.904 319 G HN 0.999 nan 8.290 nan 0.000 0.569 320 A N -0.520 122.243 122.820 -0.095 0.000 2.301 320 A HA 0.704 5.024 4.320 0.000 0.000 0.312 320 A C 0.413 177.999 177.584 0.004 0.000 1.182 320 A CA 0.456 52.476 52.037 -0.028 0.000 0.826 320 A CB 1.137 20.092 19.000 -0.076 0.000 1.134 320 A HN 0.934 nan 8.150 nan 0.000 0.501 321 Q N 1.387 121.228 119.800 0.068 0.000 2.304 321 Q HA 0.416 4.757 4.340 0.000 0.000 0.260 321 Q C 0.001 176.090 176.000 0.148 0.000 0.965 321 Q CA -0.452 55.400 55.803 0.081 0.000 0.898 321 Q CB 0.757 29.540 28.738 0.075 0.000 1.196 321 Q HN 0.800 nan 8.270 nan 0.000 0.402 322 V N 2.771 122.777 119.914 0.153 0.000 2.686 322 V HA 0.141 4.261 4.120 0.000 0.000 0.295 322 V C 0.461 176.719 176.094 0.274 0.000 1.055 322 V CA 0.085 62.540 62.300 0.257 0.000 1.050 322 V CB 0.716 32.721 31.823 0.303 0.000 0.984 322 V HN 0.934 nan 8.190 nan 0.000 0.482 323 L N 3.042 124.391 121.223 0.209 0.000 2.653 323 L HA 0.684 5.024 4.340 0.000 0.000 0.230 323 L C 1.096 177.877 176.870 -0.150 0.000 1.055 323 L CA 0.751 55.641 54.840 0.083 0.000 0.880 323 L CB 0.443 42.529 42.059 0.045 0.000 1.195 323 L HN 0.988 nan 8.230 nan 0.000 0.492 324 G N 0.001 108.546 108.800 -0.424 0.000 2.451 324 G HA2 0.497 4.457 3.960 0.000 0.000 0.292 324 G HA3 0.497 4.457 3.960 0.000 0.000 0.292 324 G C -2.533 171.774 174.900 -0.988 0.000 1.427 324 G CA -0.405 44.108 45.100 -0.979 0.000 0.792 324 G HN -0.173 nan 8.290 nan 0.000 0.498 325 L N -0.878 119.724 121.223 -1.036 0.000 2.371 325 L HA 0.950 5.290 4.340 0.000 0.000 0.262 325 L C -1.592 174.888 176.870 -0.651 0.000 1.006 325 L CA -0.864 53.616 54.840 -0.600 0.000 0.818 325 L CB 1.926 43.776 42.059 -0.349 0.000 1.354 325 L HN 0.482 nan 8.230 nan 0.000 0.415 326 F N 0.712 120.592 119.950 -0.117 0.000 2.576 326 F HA 0.797 5.324 4.527 -0.000 0.000 0.313 326 F C 0.058 175.811 175.800 -0.079 0.000 1.078 326 F CA -0.402 57.546 58.000 -0.087 0.000 0.921 326 F CB 2.533 41.452 39.000 -0.134 0.000 1.232 326 F HN 0.524 nan 8.300 nan 0.000 0.459 327 T N 0.323 114.959 114.554 0.137 0.000 2.896 327 T HA 0.789 5.139 4.350 0.000 0.000 0.297 327 T C -1.881 172.849 174.700 0.050 0.000 1.108 327 T CA -0.807 61.324 62.100 0.053 0.000 1.004 327 T CB 1.973 70.882 68.868 0.069 0.000 1.159 327 T HN 0.606 nan 8.240 nan 0.000 0.499 328 L N 2.168 123.413 121.223 0.035 0.000 2.439 328 L HA 0.731 5.072 4.340 0.000 0.000 0.270 328 L C -0.225 176.812 176.870 0.278 0.000 0.972 328 L CA -0.230 54.680 54.840 0.115 0.000 0.836 328 L CB 2.108 44.230 42.059 0.105 0.000 1.255 328 L HN 1.077 nan 8.230 nan 0.000 0.404 329 S N 1.116 117.005 115.700 0.315 0.000 2.617 329 S HA 0.417 4.887 4.470 0.000 0.000 0.283 329 S C 1.176 176.120 174.600 0.574 0.000 1.189 329 S CA 0.105 58.552 58.200 0.411 0.000 1.036 329 S CB 1.268 64.634 63.200 0.278 0.000 1.014 329 S HN 0.854 nan 8.310 nan 0.000 0.522 330 T N -1.395 113.471 114.554 0.519 0.000 2.833 330 T HA 0.136 4.486 4.350 0.000 0.000 0.269 330 T C 1.718 176.668 174.700 0.417 0.000 1.054 330 T CA 1.173 63.469 62.100 0.328 0.000 1.135 330 T CB -1.446 67.457 68.868 0.059 0.000 0.869 330 T HN 2.122 nan 8.240 nan 0.000 0.466 331 G N 1.993 111.024 108.800 0.386 0.000 2.168 331 G HA2 -0.366 3.594 3.960 0.000 0.000 0.257 331 G HA3 -0.366 3.594 3.960 0.000 0.000 0.257 331 G C 0.666 175.842 174.900 0.460 0.000 0.997 331 G CA 0.617 45.964 45.100 0.412 0.000 0.708 331 G HN 0.869 nan 8.290 nan 0.000 0.520 332 Q N 0.219 120.292 119.800 0.454 0.000 2.541 332 Q HA 0.010 4.350 4.340 0.000 0.000 0.215 332 Q C 1.479 177.692 176.000 0.355 0.000 0.977 332 Q CA 1.232 57.373 55.803 0.564 0.000 0.934 332 Q CB -0.158 28.728 28.738 0.248 0.000 0.988 332 Q HN 0.680 nan 8.270 nan 0.000 0.521 333 D N 0.595 121.151 120.400 0.261 0.000 2.240 333 D HA -0.032 4.608 4.640 0.000 0.000 0.206 333 D C 1.304 177.683 176.300 0.132 0.000 0.963 333 D CA 0.454 54.558 54.000 0.173 0.000 0.863 333 D CB 0.006 40.892 40.800 0.144 0.000 0.973 333 D HN 0.121 nan 8.370 nan 0.000 0.501 334 S N 0.100 115.861 115.700 0.101 0.000 2.470 334 S HA 0.006 4.476 4.470 0.000 0.000 0.225 334 S C 1.444 175.965 174.600 -0.131 0.000 1.006 334 S CA 0.041 58.192 58.200 -0.083 0.000 0.934 334 S CB -0.264 62.789 63.200 -0.245 0.000 0.778 334 S HN 0.383 nan 8.310 nan 0.000 0.517 335 W N 2.559 123.872 121.300 0.020 0.000 2.388 335 W HA 0.059 4.719 4.660 0.000 0.000 0.294 335 W C 1.608 178.139 176.519 0.020 0.000 1.212 335 W CA 0.035 57.391 57.345 0.018 0.000 1.271 335 W CB -0.337 29.155 29.460 0.053 0.000 1.126 335 W HN 0.174 nan 8.180 nan 0.000 0.535 336 N N 0.741 119.592 118.700 0.252 0.000 2.626 336 N HA -0.053 4.687 4.740 0.000 0.000 0.193 336 N C 0.084 175.654 175.510 0.100 0.000 1.213 336 N CA 0.862 54.003 53.050 0.151 0.000 0.914 336 N CB -0.202 38.356 38.487 0.119 0.000 0.994 336 N HN 0.450 nan 8.380 nan 0.000 0.447 337 Q N 0.000 119.849 119.800 0.082 0.000 2.315 337 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 337 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 337 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481