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_F 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 LSTGQDSWN 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 0.000 176.161 176.094 0.112 0.000 1.182 48 V CA 0.000 62.350 62.300 0.083 0.000 1.235 48 V CB 0.000 31.872 31.823 0.082 0.000 1.184 49 T N 1.471 116.107 114.554 0.136 0.000 2.766 49 T HA 0.745 5.095 4.350 -0.000 0.000 0.295 49 T C 0.173 175.027 174.700 0.257 0.000 1.024 49 T CA 0.668 62.866 62.100 0.163 0.000 1.018 49 T CB 0.780 69.720 68.868 0.120 0.000 1.002 49 T HN 2.614 nan 8.240 nan 0.000 0.532 50 S N 0.530 116.396 115.700 0.277 0.000 2.543 50 S HA 0.591 5.061 4.470 -0.000 0.000 0.274 50 S C -1.650 173.144 174.600 0.324 0.000 1.149 50 S CA -0.897 57.507 58.200 0.339 0.000 0.866 50 S CB 1.185 64.569 63.200 0.307 0.000 1.111 50 S HN 0.640 nan 8.310 nan 0.000 0.457 51 V N 1.858 121.954 119.914 0.303 0.000 2.588 51 V HA 0.651 4.770 4.120 -0.000 0.000 0.304 51 V C -1.277 174.869 176.094 0.086 0.000 1.042 51 V CA -0.409 62.038 62.300 0.246 0.000 0.877 51 V CB 1.344 33.310 31.823 0.237 0.000 0.996 51 V HN 0.954 nan 8.190 nan 0.000 0.425 52 W N 1.253 122.651 121.300 0.164 0.000 2.706 52 W HA 0.602 5.261 4.660 -0.000 0.000 0.346 52 W C 0.570 177.205 176.519 0.195 0.000 1.071 52 W CA -0.461 56.984 57.345 0.167 0.000 1.206 52 W CB 1.586 31.118 29.460 0.121 0.000 1.413 52 W HN 0.448 nan 8.180 nan 0.000 0.542 53 T N 2.340 117.182 114.554 0.479 0.000 2.946 53 T HA -0.050 4.300 4.350 -0.000 0.000 0.311 53 T C 0.229 175.229 174.700 0.499 0.000 1.063 53 T CA -0.134 62.217 62.100 0.419 0.000 1.139 53 T CB 0.228 69.370 68.868 0.456 0.000 0.994 53 T HN 0.275 nan 8.240 nan 0.000 0.547 54 K N 1.647 122.350 120.400 0.505 0.000 2.466 54 K HA 0.160 4.480 4.320 -0.000 0.000 0.278 54 K C 1.302 178.248 176.600 0.575 0.000 1.048 54 K CA 0.886 57.470 56.287 0.495 0.000 1.088 54 K CB -0.541 32.263 32.500 0.506 0.000 0.884 54 K HN 0.897 nan 8.250 nan 0.000 0.478 55 G N 2.191 111.204 108.800 0.354 0.000 2.176 55 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 55 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 55 G C -0.177 174.891 174.900 0.279 0.000 0.979 55 G CA 0.093 45.353 45.100 0.268 0.000 0.641 55 G HN 0.531 nan 8.290 nan 0.000 0.530 56 V N 1.414 121.533 119.914 0.341 0.000 2.427 56 V HA 0.619 4.739 4.120 -0.000 0.000 0.286 56 V C 0.592 176.731 176.094 0.075 0.000 1.034 56 V CA -0.065 62.400 62.300 0.275 0.000 0.893 56 V CB 1.732 33.816 31.823 0.435 0.000 0.982 56 V HN 0.238 nan 8.190 nan 0.000 0.452 57 T N 7.299 121.836 114.554 -0.028 0.000 2.733 57 T HA 0.335 4.684 4.350 -0.000 0.000 0.294 57 T C -2.494 171.923 174.700 -0.471 0.000 0.956 57 T CA -1.019 60.963 62.100 -0.195 0.000 0.987 57 T CB 1.222 70.019 68.868 -0.118 0.000 0.920 57 T HN 0.445 nan 8.240 nan 0.000 0.470 58 P HA 0.156 nan 4.420 nan 0.000 0.262 58 P C -2.366 174.539 177.300 -0.658 0.000 1.182 58 P CA -0.935 61.347 63.100 -1.363 0.000 0.761 58 P CB -0.301 30.605 31.700 -1.323 0.000 0.795 59 P HA 0.096 nan 4.420 nan 0.000 0.269 59 P C -0.110 177.072 177.300 -0.198 0.000 1.209 59 P CA 0.260 63.140 63.100 -0.368 0.000 0.776 59 P CB 0.527 31.829 31.700 -0.663 0.000 0.876 60 A N 2.331 125.056 122.820 -0.159 0.000 2.610 60 A HA 0.136 4.455 4.320 -0.000 0.000 0.291 60 A C 0.491 178.043 177.584 -0.054 0.000 1.116 60 A CA -0.212 51.792 52.037 -0.055 0.000 0.963 60 A CB -0.613 18.347 19.000 -0.066 0.000 1.220 60 A HN 0.609 nan 8.150 nan 0.000 0.530 61 N N -0.601 118.007 118.700 -0.154 0.000 2.433 61 N HA 0.186 4.926 4.740 -0.000 0.000 0.270 61 N C -0.812 174.546 175.510 -0.255 0.000 1.354 61 N CA -0.406 52.551 53.050 -0.156 0.000 0.889 61 N CB -0.446 37.947 38.487 -0.158 0.000 1.285 61 N HN 0.097 nan 8.380 nan 0.000 0.503 62 F N 1.269 121.056 119.950 -0.271 0.000 2.563 62 F HA 0.278 4.805 4.527 -0.000 0.000 0.363 62 F C 1.384 176.891 175.800 -0.488 0.000 1.123 62 F CA 0.653 58.310 58.000 -0.571 0.000 1.307 62 F CB 1.068 39.533 39.000 -0.892 0.000 1.115 62 F HN -0.068 nan 8.300 nan 0.000 0.592 63 T N 2.621 116.919 114.554 -0.426 0.000 2.933 63 T HA 0.273 4.623 4.350 -0.000 0.000 0.305 63 T C -1.216 173.525 174.700 0.068 0.000 1.092 63 T CA -0.780 61.253 62.100 -0.111 0.000 1.008 63 T CB 1.322 70.105 68.868 -0.142 0.000 1.102 63 T HN 0.479 nan 8.240 nan 0.000 0.469 64 Q N 2.763 122.798 119.800 0.390 0.000 2.344 64 Q HA 0.575 4.915 4.340 -0.000 0.000 0.253 64 Q C 0.396 176.576 176.000 0.300 0.000 1.050 64 Q CA -0.059 56.030 55.803 0.477 0.000 0.912 64 Q CB 0.322 29.278 28.738 0.363 0.000 1.258 64 Q HN 0.849 nan 8.270 nan 0.000 0.443 65 G N 2.631 111.642 108.800 0.351 0.000 2.543 65 G HA2 0.178 4.138 3.960 -0.000 0.000 0.290 65 G HA3 0.178 4.138 3.960 -0.000 0.000 0.290 65 G C 0.302 175.338 174.900 0.227 0.000 1.310 65 G CA -0.019 45.264 45.100 0.305 0.000 1.025 65 G HN 0.831 nan 8.290 nan 0.000 0.502 66 E N -0.883 119.418 120.200 0.169 0.000 2.110 66 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 66 E C 0.608 177.283 176.600 0.124 0.000 0.988 66 E CA 1.510 57.984 56.400 0.124 0.000 0.804 66 E CB 0.060 29.815 29.700 0.090 0.000 0.745 66 E HN 0.318 nan 8.360 nan 0.000 0.458 67 D N 0.186 120.669 120.400 0.139 0.000 2.422 67 D HA 0.179 4.819 4.640 -0.000 0.000 0.218 67 D C 0.028 176.444 176.300 0.192 0.000 1.047 67 D CA 0.232 54.311 54.000 0.132 0.000 0.885 67 D CB 1.468 42.327 40.800 0.099 0.000 1.035 67 D HN 0.054 nan 8.370 nan 0.000 0.502 68 V N 0.106 120.179 119.914 0.265 0.000 3.120 68 V HA 0.363 4.483 4.120 -0.000 0.000 0.303 68 V C -1.875 174.533 176.094 0.523 0.000 1.238 68 V CA -1.052 61.468 62.300 0.367 0.000 1.008 68 V CB 2.650 34.678 31.823 0.341 0.000 1.064 68 V HN -0.109 nan 8.190 nan 0.000 0.434 69 F N 6.199 126.347 119.950 0.330 0.000 2.390 69 F HA 0.759 5.286 4.527 -0.000 0.000 0.361 69 F C 0.005 176.075 175.800 0.451 0.000 1.124 69 F CA 0.139 58.321 58.000 0.303 0.000 1.149 69 F CB -0.057 39.045 39.000 0.170 0.000 1.160 69 F HN 0.796 nan 8.300 nan 0.000 0.501 70 H N 3.018 122.128 119.070 0.068 0.000 2.977 70 H HA 0.864 5.420 4.556 -0.000 0.000 0.350 70 H C -1.900 173.303 175.328 -0.208 0.000 1.238 70 H CA -1.450 54.649 56.048 0.085 0.000 1.124 70 H CB 1.368 31.191 29.762 0.102 0.000 1.866 70 H HN 0.589 nan 8.280 nan 0.000 0.550 71 A N 1.998 124.527 122.820 -0.484 0.000 2.340 71 A HA 0.500 4.820 4.320 -0.000 0.000 0.297 71 A C -2.945 174.572 177.584 -0.111 0.000 1.195 71 A CA -1.917 49.723 52.037 -0.663 0.000 0.769 71 A CB 0.403 18.547 19.000 -1.427 0.000 1.163 71 A HN 0.573 nan 8.150 nan 0.000 0.472 72 P HA -0.070 nan 4.420 nan 0.000 0.264 72 P C -0.398 177.035 177.300 0.221 0.000 1.179 72 P CA 0.552 63.755 63.100 0.172 0.000 0.763 72 P CB 0.125 31.882 31.700 0.095 0.000 0.806 73 Y N 3.480 123.858 120.300 0.131 0.000 2.597 73 Y HA 0.255 4.805 4.550 -0.000 0.000 0.336 73 Y C -0.317 175.474 175.900 -0.183 0.000 1.216 73 Y CA 0.482 58.547 58.100 -0.059 0.000 1.463 73 Y CB 0.429 38.780 38.460 -0.182 0.000 1.303 73 Y HN 0.067 nan 8.280 nan 0.000 0.576 74 V N 6.348 125.600 119.914 -1.104 0.000 2.612 74 V HA 0.517 4.637 4.120 -0.000 0.000 0.301 74 V C -0.181 175.118 176.094 -1.325 0.000 1.059 74 V CA -0.832 60.935 62.300 -0.888 0.000 0.886 74 V CB 1.157 32.728 31.823 -0.420 0.000 1.007 74 V HN 1.066 nan 8.190 nan 0.000 0.426 75 A N 3.918 126.113 122.820 -1.043 0.000 2.448 75 A HA 0.434 4.754 4.320 -0.000 0.000 0.239 75 A C 1.026 178.293 177.584 -0.529 0.000 1.080 75 A CA 0.317 51.891 52.037 -0.771 0.000 0.779 75 A CB -0.191 18.613 19.000 -0.327 0.000 1.026 75 A HN 1.184 nan 8.150 nan 0.000 0.499 76 N N -0.571 117.871 118.700 -0.430 0.000 2.747 76 N HA -0.131 4.608 4.740 -0.000 0.000 0.249 76 N C 0.014 175.363 175.510 -0.269 0.000 1.107 76 N CA 1.183 54.068 53.050 -0.275 0.000 0.707 76 N CB -0.549 37.835 38.487 -0.172 0.000 1.054 76 N HN 0.704 nan 8.380 nan 0.000 0.555 77 Q N -1.026 118.540 119.800 -0.390 0.000 2.217 77 Q HA 0.297 4.637 4.340 -0.000 0.000 0.217 77 Q C 1.659 177.613 176.000 -0.076 0.000 0.844 77 Q CA 0.817 56.492 55.803 -0.214 0.000 0.957 77 Q CB 0.667 29.303 28.738 -0.170 0.000 1.127 77 Q HN 0.584 nan 8.270 nan 0.000 0.503 78 G N 0.714 109.413 108.800 -0.168 0.000 2.234 78 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.235 78 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.235 78 G C -0.101 174.804 174.900 0.008 0.000 0.997 78 G CA 0.172 45.301 45.100 0.048 0.000 0.623 78 G HN 0.274 nan 8.290 nan 0.000 0.514 79 W N 0.086 121.057 121.300 -0.550 0.000 2.578 79 W HA 0.843 5.503 4.660 -0.000 0.000 0.353 79 W C -0.845 175.191 176.519 -0.805 0.000 1.088 79 W CA -2.213 54.503 57.345 -1.048 0.000 1.235 79 W CB 0.443 29.099 29.460 -1.339 0.000 1.362 79 W HN 0.019 nan 8.180 nan 0.000 0.592 80 Y N 0.655 120.875 120.300 -0.134 0.000 2.570 80 Y HA 0.291 4.841 4.550 -0.000 0.000 0.345 80 Y C -0.327 175.709 175.900 0.226 0.000 1.014 80 Y CA -0.881 57.295 58.100 0.127 0.000 1.063 80 Y CB 2.082 40.734 38.460 0.320 0.000 1.272 80 Y HN 0.408 nan 8.280 nan 0.000 0.477 81 D N 1.458 121.858 120.400 -0.001 0.000 2.772 81 D HA 0.267 4.907 4.640 -0.000 0.000 0.326 81 D C -0.939 175.300 176.300 -0.101 0.000 1.207 81 D CA -0.079 53.922 54.000 0.002 0.000 0.777 81 D CB -0.077 40.673 40.800 -0.083 0.000 1.169 81 D HN 0.457 nan 8.370 nan 0.000 0.506 82 I N 1.232 121.775 120.570 -0.047 0.000 2.821 82 I HA -0.021 4.149 4.170 -0.000 0.000 0.294 82 I C 0.286 176.268 176.117 -0.224 0.000 1.210 82 I CA 0.951 62.143 61.300 -0.180 0.000 1.430 82 I CB 0.621 38.389 38.000 -0.386 0.000 1.356 82 I HN 0.164 nan 8.210 nan 0.000 0.563 83 T N 6.958 121.422 114.554 -0.150 0.000 2.792 83 T HA 0.280 4.630 4.350 -0.000 0.000 0.280 83 T C -0.156 174.535 174.700 -0.014 0.000 0.990 83 T CA -0.915 61.145 62.100 -0.067 0.000 0.960 83 T CB 1.127 69.999 68.868 0.006 0.000 0.939 83 T HN 0.409 nan 8.240 nan 0.000 0.439 84 K N 1.524 121.887 120.400 -0.061 0.000 2.414 84 K HA 0.173 4.493 4.320 -0.000 0.000 0.272 84 K C 1.401 177.959 176.600 -0.071 0.000 0.993 84 K CA -0.053 56.170 56.287 -0.107 0.000 0.964 84 K CB 0.464 32.595 32.500 -0.615 0.000 0.925 84 K HN 0.735 nan 8.250 nan 0.000 0.487 85 T N -1.209 113.344 114.554 -0.001 0.000 3.014 85 T HA 0.098 4.448 4.350 -0.000 0.000 0.250 85 T C 0.432 175.293 174.700 0.269 0.000 1.060 85 T CA -0.335 61.852 62.100 0.145 0.000 1.040 85 T CB -0.238 68.710 68.868 0.132 0.000 0.971 85 T HN 0.619 nan 8.240 nan 0.000 0.497 86 F N 2.887 122.908 119.950 0.117 0.000 3.071 86 F HA -0.179 4.348 4.527 -0.000 0.000 0.295 86 F C 0.858 176.700 175.800 0.070 0.000 0.919 86 F CA 0.339 58.395 58.000 0.092 0.000 1.050 86 F CB -2.492 36.556 39.000 0.081 0.000 1.040 86 F HN 0.438 nan 8.300 nan 0.000 0.692 87 N N 0.552 119.348 118.700 0.159 0.000 2.434 87 N HA 0.266 5.006 4.740 -0.000 0.000 0.196 87 N C 1.604 177.170 175.510 0.093 0.000 1.183 87 N CA 0.897 54.016 53.050 0.115 0.000 0.849 87 N CB 0.423 38.958 38.487 0.079 0.000 0.992 87 N HN 0.763 nan 8.380 nan 0.000 0.460 88 G N 0.248 109.115 108.800 0.111 0.000 2.234 88 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.235 88 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.235 88 G C 1.007 175.940 174.900 0.055 0.000 0.997 88 G CA 0.482 45.633 45.100 0.086 0.000 0.623 88 G HN 0.477 nan 8.290 nan 0.000 0.514 89 K N 0.145 120.564 120.400 0.032 0.000 2.214 89 K HA 0.162 4.482 4.320 -0.000 0.000 0.201 89 K C 1.707 178.288 176.600 -0.033 0.000 1.049 89 K CA 1.066 57.354 56.287 0.002 0.000 0.978 89 K CB 0.040 32.528 32.500 -0.020 0.000 0.842 89 K HN 0.400 nan 8.250 nan 0.000 0.474 90 D N 0.343 120.706 120.400 -0.061 0.000 2.339 90 D HA -0.051 4.588 4.640 -0.000 0.000 0.217 90 D C 0.560 176.830 176.300 -0.050 0.000 1.050 90 D CA 0.275 54.231 54.000 -0.073 0.000 0.856 90 D CB 0.066 40.822 40.800 -0.073 0.000 0.922 90 D HN -0.042 nan 8.370 nan 0.000 0.518 91 D N 0.782 121.172 120.400 -0.017 0.000 2.172 91 D HA -0.152 4.487 4.640 -0.000 0.000 0.196 91 D C 1.167 177.527 176.300 0.099 0.000 0.999 91 D CA 1.093 55.135 54.000 0.069 0.000 0.856 91 D CB -0.021 40.909 40.800 0.216 0.000 0.934 91 D HN 0.366 nan 8.370 nan 0.000 0.453 92 L N -0.087 121.177 121.223 0.070 0.000 3.110 92 L HA 0.277 4.617 4.340 -0.000 0.000 0.266 92 L C 0.443 177.316 176.870 0.005 0.000 1.257 92 L CA -0.091 54.788 54.840 0.064 0.000 1.038 92 L CB 0.532 42.627 42.059 0.060 0.000 1.395 92 L HN -0.086 nan 8.230 nan 0.000 0.566 93 L N 0.155 121.393 121.223 0.024 0.000 2.984 93 L HA 0.328 4.668 4.340 -0.000 0.000 0.246 93 L C 1.973 178.859 176.870 0.026 0.000 1.268 93 L CA -0.102 54.749 54.840 0.018 0.000 1.054 93 L CB 0.431 42.550 42.059 0.100 0.000 1.393 93 L HN 0.263 nan 8.230 nan 0.000 0.532 94 A N 0.445 123.235 122.820 -0.050 0.000 2.024 94 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 94 A C 2.267 179.676 177.584 -0.291 0.000 1.164 94 A CA 1.824 53.769 52.037 -0.153 0.000 0.643 94 A CB -0.487 18.397 19.000 -0.194 0.000 0.806 94 A HN 0.514 nan 8.150 nan 0.000 0.451 95 G N -0.807 107.795 108.800 -0.329 0.000 2.408 95 G HA2 0.084 4.044 3.960 -0.000 0.000 0.217 95 G HA3 0.084 4.044 3.960 -0.000 0.000 0.217 95 G C 1.623 176.300 174.900 -0.372 0.000 1.150 95 G CA 1.128 45.962 45.100 -0.443 0.000 0.776 95 G HN 0.760 nan 8.290 nan 0.000 0.542 96 A N 0.783 123.451 122.820 -0.252 0.000 2.016 96 A HA 0.516 4.835 4.320 -0.000 0.000 0.217 96 A C 2.688 180.328 177.584 0.093 0.000 1.162 96 A CA 1.651 53.588 52.037 -0.166 0.000 0.662 96 A CB -0.427 18.528 19.000 -0.075 0.000 0.812 96 A HN 0.582 nan 8.150 nan 0.000 0.450 97 A N -0.744 122.067 122.820 -0.014 0.000 1.898 97 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 97 A C 2.286 179.717 177.584 -0.255 0.000 1.181 97 A CA 2.196 54.026 52.037 -0.344 0.000 0.620 97 A CB -1.154 17.523 19.000 -0.539 0.000 0.819 97 A HN 0.378 nan 8.150 nan 0.000 0.442 98 T N 0.322 114.720 114.554 -0.261 0.000 2.708 98 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 98 T C 2.241 176.793 174.700 -0.248 0.000 1.037 98 T CA 1.592 63.526 62.100 -0.275 0.000 1.146 98 T CB -0.457 68.187 68.868 -0.373 0.000 0.865 98 T HN 0.579 nan 8.240 nan 0.000 0.435 99 A N 1.361 124.033 122.820 -0.247 0.000 1.902 99 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 99 A C 2.609 180.104 177.584 -0.149 0.000 1.181 99 A CA 1.931 53.846 52.037 -0.203 0.000 0.623 99 A CB -1.373 17.498 19.000 -0.215 0.000 0.818 99 A HN 0.515 nan 8.150 nan 0.000 0.443 100 G N -0.043 108.709 108.800 -0.080 0.000 2.421 100 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 100 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 100 G C 1.437 176.035 174.900 -0.504 0.000 1.171 100 G CA 1.042 45.992 45.100 -0.252 0.000 0.775 100 G HN 0.532 nan 8.290 nan 0.000 0.543 101 N N 0.353 118.912 118.700 -0.234 0.000 2.166 101 N HA -0.034 4.706 4.740 -0.000 0.000 0.186 101 N C 2.331 177.933 175.510 0.153 0.000 1.019 101 N CA 0.950 54.028 53.050 0.048 0.000 0.856 101 N CB -0.296 38.377 38.487 0.310 0.000 0.993 101 N HN 0.340 nan 8.380 nan 0.000 0.426 102 M N 0.232 119.829 119.600 -0.006 0.000 2.175 102 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 102 M C 1.962 178.355 176.300 0.156 0.000 1.063 102 M CA 1.137 56.466 55.300 0.048 0.000 1.119 102 M CB -0.210 32.322 32.600 -0.114 0.000 1.377 102 M HN 0.047 nan 8.290 nan 0.000 0.415 103 L N -1.149 119.991 121.223 -0.138 0.000 2.156 103 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 103 L C 2.516 179.060 176.870 -0.542 0.000 1.095 103 L CA 0.749 55.382 54.840 -0.344 0.000 0.770 103 L CB -0.813 40.873 42.059 -0.623 0.000 0.914 103 L HN 0.328 nan 8.230 nan 0.000 0.439 104 H N -1.643 117.139 119.070 -0.481 0.000 2.357 104 H HA -0.220 4.335 4.556 -0.000 0.000 0.301 104 H C 1.768 176.928 175.328 -0.280 0.000 1.082 104 H CA 1.402 57.064 56.048 -0.644 0.000 1.342 104 H CB -0.486 28.489 29.762 -1.312 0.000 1.389 104 H HN 0.484 nan 8.280 nan 0.000 0.511 105 W N 0.219 121.529 121.300 0.016 0.000 2.358 105 W HA -0.207 4.453 4.660 -0.000 0.000 0.303 105 W C 2.097 178.786 176.519 0.284 0.000 1.208 105 W CA 1.113 58.659 57.345 0.336 0.000 1.274 105 W CB -0.688 29.089 29.460 0.528 0.000 1.138 105 W HN 0.176 nan 8.180 nan 0.000 0.515 106 W N 0.201 121.628 121.300 0.210 0.000 2.358 106 W HA -0.156 4.504 4.660 -0.000 0.000 0.303 106 W C 2.267 178.794 176.519 0.013 0.000 1.208 106 W CA 2.524 59.862 57.345 -0.011 0.000 1.274 106 W CB -1.000 28.504 29.460 0.074 0.000 1.138 106 W HN -0.083 nan 8.180 nan 0.000 0.515 107 F N 0.223 120.311 119.950 0.230 0.000 2.126 107 F HA -0.298 4.229 4.527 -0.000 0.000 0.299 107 F C 2.249 177.989 175.800 -0.099 0.000 1.096 107 F CA 1.006 59.055 58.000 0.081 0.000 1.255 107 F CB -0.495 38.599 39.000 0.157 0.000 0.997 107 F HN -0.191 nan 8.300 nan 0.000 0.479 108 D N -0.038 120.428 120.400 0.111 0.000 2.077 108 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 108 D C 2.279 178.452 176.300 -0.211 0.000 0.986 108 D CA 1.033 55.021 54.000 -0.019 0.000 0.829 108 D CB -0.580 40.248 40.800 0.046 0.000 0.983 108 D HN 0.181 nan 8.370 nan 0.000 0.453 109 Q N 0.530 120.073 119.800 -0.429 0.000 2.112 109 Q HA -0.075 4.265 4.340 -0.000 0.000 0.206 109 Q C 0.939 176.665 176.000 -0.457 0.000 0.987 109 Q CA 0.936 56.427 55.803 -0.519 0.000 0.858 109 Q CB -0.400 27.832 28.738 -0.842 0.000 0.905 109 Q HN 0.339 nan 8.270 nan 0.000 0.420 110 N N 0.428 118.796 118.700 -0.553 0.000 2.321 110 N HA 0.038 4.777 4.740 -0.000 0.000 0.242 110 N C 1.050 176.247 175.510 -0.522 0.000 1.141 110 N CA -0.047 52.612 53.050 -0.652 0.000 0.864 110 N CB 0.609 38.511 38.487 -0.975 0.000 1.100 110 N HN 0.274 nan 8.380 nan 0.000 0.510 111 K N 1.325 121.532 120.400 -0.321 0.000 2.015 111 K HA -0.209 4.111 4.320 -0.000 0.000 0.216 111 K C 0.590 177.039 176.600 -0.252 0.000 1.052 111 K CA 1.872 58.026 56.287 -0.222 0.000 0.937 111 K CB 0.173 32.587 32.500 -0.143 0.000 0.719 111 K HN -0.074 nan 8.250 nan 0.000 0.446 112 D N 0.190 120.436 120.400 -0.257 0.000 2.117 112 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 112 D C 2.177 178.291 176.300 -0.310 0.000 0.987 112 D CA 1.286 55.149 54.000 -0.229 0.000 0.829 112 D CB -0.285 40.402 40.800 -0.188 0.000 0.961 112 D HN 0.306 nan 8.370 nan 0.000 0.460 113 Q N 0.211 119.689 119.800 -0.538 0.000 2.084 113 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 113 Q C 2.377 177.919 176.000 -0.764 0.000 0.978 113 Q CA 0.633 55.943 55.803 -0.821 0.000 0.844 113 Q CB -0.277 27.441 28.738 -1.700 0.000 0.898 113 Q HN 0.378 nan 8.270 nan 0.000 0.426 114 I N 0.349 120.509 120.570 -0.683 0.000 2.226 114 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 114 I C 2.321 178.461 176.117 0.039 0.000 1.100 114 I CA 1.118 62.275 61.300 -0.238 0.000 1.374 114 I CB -0.243 37.671 38.000 -0.144 0.000 1.057 114 I HN 0.203 nan 8.210 nan 0.000 0.413 115 K N 1.076 121.441 120.400 -0.058 0.000 2.032 115 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 115 K C 2.350 178.983 176.600 0.054 0.000 1.048 115 K CA 1.640 57.927 56.287 0.001 0.000 0.927 115 K CB -0.052 32.418 32.500 -0.050 0.000 0.712 115 K HN -0.026 nan 8.250 nan 0.000 0.441 116 R N -0.088 120.427 120.500 0.025 0.000 2.081 116 R HA -0.178 4.161 4.340 -0.000 0.000 0.235 116 R C 2.146 178.558 176.300 0.188 0.000 1.131 116 R CA 1.789 57.929 56.100 0.068 0.000 0.960 116 R CB -0.953 29.368 30.300 0.035 0.000 0.856 116 R HN 0.432 nan 8.270 nan 0.000 0.436 117 Y N 0.276 120.681 120.300 0.174 0.000 2.165 117 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 117 Y C 1.621 177.752 175.900 0.384 0.000 1.155 117 Y CA 1.923 60.264 58.100 0.402 0.000 1.164 117 Y CB -0.062 38.770 38.460 0.620 0.000 0.978 117 Y HN 0.066 nan 8.280 nan 0.000 0.513 118 L N -0.031 121.483 121.223 0.484 0.000 2.217 118 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 118 L C 2.163 179.106 176.870 0.123 0.000 1.107 118 L CA 1.358 56.382 54.840 0.307 0.000 0.783 118 L CB -0.445 41.755 42.059 0.235 0.000 0.919 118 L HN 0.315 nan 8.230 nan 0.000 0.442 119 E N 0.132 120.383 120.200 0.084 0.000 2.107 119 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 119 E C 1.858 178.426 176.600 -0.052 0.000 0.982 119 E CA 0.957 57.364 56.400 0.011 0.000 0.809 119 E CB 0.042 29.745 29.700 0.005 0.000 0.756 119 E HN 0.559 nan 8.360 nan 0.000 0.459 120 E N -0.002 120.143 120.200 -0.093 0.000 2.230 120 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 120 E C 0.109 176.352 176.600 -0.596 0.000 0.987 120 E CA 0.602 56.813 56.400 -0.316 0.000 0.841 120 E CB 0.156 29.650 29.700 -0.344 0.000 0.783 120 E HN 0.362 nan 8.360 nan 0.000 0.481 121 H N -0.676 118.274 119.070 -0.200 0.000 2.336 121 H HA 0.166 4.722 4.556 -0.000 0.000 0.230 121 H C -2.106 173.167 175.328 -0.091 0.000 1.426 121 H CA -1.810 54.119 56.048 -0.197 0.000 1.359 121 H CB 0.701 30.228 29.762 -0.392 0.000 1.555 121 H HN 0.031 nan 8.280 nan 0.000 0.512 122 P HA -0.273 nan 4.420 nan 0.000 0.217 122 P C 1.758 179.069 177.300 0.018 0.000 1.151 122 P CA 1.387 64.492 63.100 0.010 0.000 0.849 122 P CB 0.461 32.151 31.700 -0.017 0.000 0.787 123 E N 0.758 120.969 120.200 0.018 0.000 2.265 123 E HA -0.197 4.152 4.350 -0.000 0.000 0.196 123 E C 1.226 177.835 176.600 0.016 0.000 0.996 123 E CA 1.297 57.705 56.400 0.013 0.000 0.832 123 E CB -0.792 28.916 29.700 0.013 0.000 0.756 123 E HN 0.281 nan 8.360 nan 0.000 0.491 124 K N 0.523 120.949 120.400 0.043 0.000 2.418 124 K HA -0.022 4.298 4.320 -0.000 0.000 0.195 124 K C 2.071 178.658 176.600 -0.022 0.000 1.035 124 K CA 0.425 56.728 56.287 0.028 0.000 1.003 124 K CB 0.053 32.626 32.500 0.122 0.000 0.793 124 K HN 0.262 nan 8.250 nan 0.000 0.494 125 Q N 1.569 121.364 119.800 -0.008 0.000 2.170 125 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 125 Q C -0.171 175.757 176.000 -0.120 0.000 0.976 125 Q CA 1.374 57.142 55.803 -0.058 0.000 0.858 125 Q CB 0.354 29.067 28.738 -0.041 0.000 0.907 125 Q HN 0.131 nan 8.270 nan 0.000 0.433 126 K N 0.141 120.491 120.400 -0.083 0.000 2.328 126 K HA 0.510 4.830 4.320 -0.000 0.000 0.246 126 K C -1.117 175.465 176.600 -0.031 0.000 0.955 126 K CA -0.641 55.595 56.287 -0.086 0.000 0.817 126 K CB 2.174 34.631 32.500 -0.072 0.000 1.208 126 K HN 0.008 nan 8.250 nan 0.000 0.432 127 I N 2.113 122.683 120.570 0.001 0.000 2.355 127 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 127 I C -0.879 175.276 176.117 0.063 0.000 0.999 127 I CA -0.717 60.601 61.300 0.031 0.000 1.163 127 I CB 1.514 39.538 38.000 0.039 0.000 1.316 127 I HN 0.532 nan 8.210 nan 0.000 0.454 128 N N 5.808 124.550 118.700 0.070 0.000 2.321 128 N HA 0.461 5.201 4.740 -0.000 0.000 0.299 128 N C -1.421 174.206 175.510 0.195 0.000 1.048 128 N CA -0.443 52.673 53.050 0.111 0.000 0.836 128 N CB 1.994 40.525 38.487 0.074 0.000 1.269 128 N HN 0.462 nan 8.380 nan 0.000 0.486 129 F N 3.567 123.531 119.950 0.023 0.000 2.359 129 F HA 0.301 4.828 4.527 -0.000 0.000 0.369 129 F C 0.622 176.428 175.800 0.011 0.000 1.084 129 F CA -0.714 57.296 58.000 0.017 0.000 1.096 129 F CB 0.281 39.294 39.000 0.021 0.000 1.335 129 F HN 0.653 nan 8.300 nan 0.000 0.457 130 N N 4.544 123.432 118.700 0.314 0.000 2.708 130 N HA -0.243 4.497 4.740 -0.000 0.000 0.251 130 N C 0.774 176.266 175.510 -0.030 0.000 1.017 130 N CA 0.919 54.007 53.050 0.062 0.000 0.742 130 N CB -0.749 37.678 38.487 -0.100 0.000 0.943 130 N HN 1.198 nan 8.380 nan 0.000 0.539 131 G N -0.399 108.412 108.800 0.018 0.000 2.238 131 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 131 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 131 G C -0.277 174.622 174.900 -0.001 0.000 0.996 131 G CA 0.354 45.452 45.100 -0.004 0.000 0.632 131 G HN 0.594 nan 8.290 nan 0.000 0.503 132 E N 0.993 121.197 120.200 0.006 0.000 2.133 132 E HA 0.503 4.853 4.350 -0.000 0.000 0.274 132 E C 0.189 176.836 176.600 0.080 0.000 0.930 132 E CA -0.597 55.819 56.400 0.025 0.000 0.770 132 E CB 0.633 30.331 29.700 -0.003 0.000 1.104 132 E HN 0.349 nan 8.360 nan 0.000 0.403 133 Q N 5.099 124.936 119.800 0.061 0.000 2.286 133 Q HA 0.022 4.362 4.340 -0.000 0.000 0.267 133 Q C 0.454 176.518 176.000 0.106 0.000 1.028 133 Q CA 0.025 55.868 55.803 0.067 0.000 0.901 133 Q CB 0.708 29.463 28.738 0.029 0.000 1.183 133 Q HN 0.690 nan 8.270 nan 0.000 0.392 134 M N 3.842 123.530 119.600 0.145 0.000 2.534 134 M HA 0.216 4.696 4.480 -0.000 0.000 0.263 134 M C -0.379 176.062 176.300 0.235 0.000 1.152 134 M CA 0.567 56.004 55.300 0.229 0.000 1.145 134 M CB 0.117 32.898 32.600 0.301 0.000 1.333 134 M HN 0.568 nan 8.290 nan 0.000 0.477 135 F N 0.434 120.297 119.950 -0.145 0.000 2.688 135 F HA 0.407 4.934 4.527 -0.000 0.000 0.308 135 F C -1.987 173.701 175.800 -0.188 0.000 1.117 135 F CA -1.606 56.208 58.000 -0.310 0.000 0.976 135 F CB 1.359 39.819 39.000 -0.900 0.000 1.291 135 F HN -0.139 nan 8.300 nan 0.000 0.439 136 D N 4.416 124.269 120.400 -0.911 0.000 2.542 136 D HA 0.205 4.845 4.640 -0.000 0.000 0.252 136 D C 0.374 176.021 176.300 -1.088 0.000 1.222 136 D CA -0.121 53.450 54.000 -0.715 0.000 0.895 136 D CB 2.233 42.815 40.800 -0.364 0.000 1.207 136 D HN 0.484 nan 8.370 nan 0.000 0.558 137 V N 5.109 124.510 119.914 -0.855 0.000 2.392 137 V HA -0.212 3.907 4.120 -0.000 0.000 0.249 137 V C 2.067 177.959 176.094 -0.336 0.000 1.059 137 V CA 1.885 63.873 62.300 -0.520 0.000 1.051 137 V CB -0.145 31.598 31.823 -0.133 0.000 0.658 137 V HN 0.504 nan 8.190 nan 0.000 0.455 138 K N -0.531 119.704 120.400 -0.275 0.000 2.148 138 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 138 K C 2.015 178.501 176.600 -0.190 0.000 1.050 138 K CA 1.668 57.837 56.287 -0.198 0.000 0.942 138 K CB -0.124 32.293 32.500 -0.138 0.000 0.724 138 K HN 0.622 nan 8.250 nan 0.000 0.446 139 E N 0.512 120.577 120.200 -0.225 0.000 2.106 139 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 139 E C 2.067 178.602 176.600 -0.109 0.000 0.984 139 E CA 0.884 57.191 56.400 -0.154 0.000 0.806 139 E CB -0.046 29.562 29.700 -0.153 0.000 0.750 139 E HN 0.300 nan 8.360 nan 0.000 0.458 140 A N 1.516 124.266 122.820 -0.116 0.000 1.877 140 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 140 A C 2.193 179.802 177.584 0.042 0.000 1.186 140 A CA 1.029 53.131 52.037 0.108 0.000 0.620 140 A CB -0.596 18.646 19.000 0.404 0.000 0.822 140 A HN 0.118 nan 8.150 nan 0.000 0.443 141 I N -0.004 120.477 120.570 -0.148 0.000 2.226 141 I HA -0.240 3.929 4.170 -0.000 0.000 0.245 141 I C 1.619 177.658 176.117 -0.130 0.000 1.100 141 I CA 1.518 62.682 61.300 -0.227 0.000 1.374 141 I CB -0.490 37.297 38.000 -0.355 0.000 1.057 141 I HN 0.251 nan 8.210 nan 0.000 0.413 142 D N 0.215 120.538 120.400 -0.128 0.000 2.219 142 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 142 D C 1.921 178.113 176.300 -0.182 0.000 0.970 142 D CA 1.746 55.677 54.000 -0.115 0.000 0.851 142 D CB -0.131 40.617 40.800 -0.087 0.000 0.943 142 D HN 0.416 nan 8.370 nan 0.000 0.488 143 T N -2.084 112.329 114.554 -0.235 0.000 3.085 143 T HA 0.086 4.436 4.350 -0.000 0.000 0.264 143 T C 1.463 175.868 174.700 -0.492 0.000 1.019 143 T CA -0.365 61.425 62.100 -0.518 0.000 0.910 143 T CB 0.161 68.853 68.868 -0.294 0.000 1.059 143 T HN 0.193 nan 8.240 nan 0.000 0.542 144 K N 1.683 121.874 120.400 -0.350 0.000 2.218 144 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 144 K C 1.387 177.835 176.600 -0.254 0.000 1.046 144 K CA 1.528 57.429 56.287 -0.644 0.000 0.933 144 K CB -0.472 31.735 32.500 -0.489 0.000 0.728 144 K HN 0.166 nan 8.250 nan 0.000 0.454 145 N N 0.583 119.260 118.700 -0.039 0.000 2.457 145 N HA -0.035 4.705 4.740 -0.000 0.000 0.180 145 N C -0.318 175.377 175.510 0.308 0.000 1.050 145 N CA 0.502 53.675 53.050 0.205 0.000 0.906 145 N CB -0.145 38.434 38.487 0.154 0.000 0.968 145 N HN 0.333 nan 8.380 nan 0.000 0.445 146 H N 1.044 120.169 119.070 0.091 0.000 2.767 146 H HA 0.136 4.692 4.556 -0.000 0.000 0.316 146 H C 1.152 176.496 175.328 0.027 0.000 1.059 146 H CA 0.072 56.161 56.048 0.069 0.000 1.461 146 H CB 0.738 30.543 29.762 0.072 0.000 1.475 146 H HN 0.160 nan 8.280 nan 0.000 0.531 147 Q N 1.793 121.626 119.800 0.055 0.000 2.083 147 Q HA -0.022 4.318 4.340 -0.000 0.000 0.198 147 Q C 1.463 177.486 176.000 0.037 0.000 0.969 147 Q CA 1.099 56.857 55.803 -0.076 0.000 0.838 147 Q CB 0.245 28.871 28.738 -0.187 0.000 0.900 147 Q HN 0.552 nan 8.270 nan 0.000 0.436 148 L N 0.334 121.610 121.223 0.088 0.000 2.408 148 L HA 0.007 4.347 4.340 -0.000 0.000 0.215 148 L C 0.617 177.595 176.870 0.180 0.000 1.081 148 L CA 0.410 55.324 54.840 0.123 0.000 0.840 148 L CB 0.320 42.434 42.059 0.092 0.000 1.002 148 L HN 0.236 nan 8.230 nan 0.000 0.468 149 D N -1.163 119.358 120.400 0.202 0.000 2.720 149 D HA 0.044 4.684 4.640 -0.000 0.000 0.285 149 D C 0.310 176.768 176.300 0.263 0.000 1.359 149 D CA -0.136 53.995 54.000 0.218 0.000 0.818 149 D CB -0.165 40.736 40.800 0.168 0.000 1.108 149 D HN 0.071 nan 8.370 nan 0.000 0.474 150 S N 0.121 115.989 115.700 0.280 0.000 2.568 150 S HA 0.061 4.531 4.470 -0.000 0.000 0.282 150 S C 1.242 175.985 174.600 0.238 0.000 1.338 150 S CA -0.406 57.934 58.200 0.234 0.000 1.045 150 S CB 2.040 65.421 63.200 0.303 0.000 0.873 150 S HN -0.051 nan 8.310 nan 0.000 0.516 151 K N 0.952 121.469 120.400 0.195 0.000 2.148 151 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 151 K C 1.792 178.576 176.600 0.306 0.000 1.050 151 K CA 0.691 57.112 56.287 0.222 0.000 0.942 151 K CB -0.837 31.756 32.500 0.156 0.000 0.724 151 K HN 0.648 nan 8.250 nan 0.000 0.446 152 L N 0.337 121.743 121.223 0.305 0.000 2.017 152 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 152 L C 2.099 178.834 176.870 -0.224 0.000 1.073 152 L CA 1.550 56.426 54.840 0.060 0.000 0.745 152 L CB -0.670 41.386 42.059 -0.004 0.000 0.894 152 L HN 0.100 nan 8.230 nan 0.000 0.432 153 F N -0.123 119.741 119.950 -0.144 0.000 2.259 153 F HA -0.171 4.355 4.527 -0.000 0.000 0.298 153 F C 2.493 178.320 175.800 0.045 0.000 1.088 153 F CA 1.275 59.246 58.000 -0.049 0.000 1.358 153 F CB 0.086 39.116 39.000 0.051 0.000 1.040 153 F HN 0.288 nan 8.300 nan 0.000 0.505 154 E N -0.371 119.891 120.200 0.104 0.000 2.051 154 E HA -0.321 4.029 4.350 -0.000 0.000 0.192 154 E C 2.088 178.708 176.600 0.034 0.000 0.991 154 E CA 1.575 58.000 56.400 0.042 0.000 0.799 154 E CB -0.486 29.293 29.700 0.132 0.000 0.748 154 E HN 0.594 nan 8.360 nan 0.000 0.449 155 Y N 0.462 120.736 120.300 -0.043 0.000 2.145 155 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 155 Y C 1.814 177.679 175.900 -0.058 0.000 1.145 155 Y CA 1.773 59.834 58.100 -0.065 0.000 1.148 155 Y CB -0.700 37.654 38.460 -0.177 0.000 0.981 155 Y HN 0.074 nan 8.280 nan 0.000 0.507 156 F N 1.030 120.798 119.950 -0.302 0.000 2.095 156 F HA -0.263 4.263 4.527 -0.000 0.000 0.298 156 F C 2.476 178.068 175.800 -0.347 0.000 1.104 156 F CA 1.397 59.174 58.000 -0.372 0.000 1.232 156 F CB -0.236 38.752 39.000 -0.019 0.000 0.987 156 F HN 0.126 nan 8.300 nan 0.000 0.475 157 K N -0.056 120.202 120.400 -0.236 0.000 2.228 157 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 157 K C 1.318 177.830 176.600 -0.147 0.000 1.051 157 K CA 1.163 57.295 56.287 -0.258 0.000 0.960 157 K CB -0.088 32.126 32.500 -0.478 0.000 0.743 157 K HN 0.158 nan 8.250 nan 0.000 0.458 158 E N 0.624 120.744 120.200 -0.134 0.000 2.201 158 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 158 E C 1.425 177.972 176.600 -0.090 0.000 0.957 158 E CA 0.629 56.989 56.400 -0.066 0.000 0.858 158 E CB 0.409 30.105 29.700 -0.006 0.000 0.816 158 E HN 0.238 nan 8.360 nan 0.000 0.475 159 K N 0.121 120.402 120.400 -0.198 0.000 2.362 159 K HA 0.319 4.639 4.320 -0.000 0.000 0.203 159 K C 1.985 178.296 176.600 -0.481 0.000 1.198 159 K CA 0.828 56.972 56.287 -0.239 0.000 0.908 159 K CB -0.236 32.228 32.500 -0.060 0.000 1.236 159 K HN -0.002 nan 8.250 nan 0.000 0.487 160 A N 1.069 123.355 122.820 -0.891 0.000 1.858 160 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 160 A C 0.503 177.386 177.584 -1.168 0.000 1.190 160 A CA 1.295 52.586 52.037 -1.242 0.000 0.617 160 A CB -0.352 17.601 19.000 -1.745 0.000 0.827 160 A HN 0.210 nan 8.150 nan 0.000 0.443 161 F N -1.480 118.325 119.950 -0.241 0.000 2.564 161 F HA 0.369 4.896 4.527 -0.000 0.000 0.329 161 F C -2.239 173.490 175.800 -0.119 0.000 1.458 161 F CA -2.194 55.700 58.000 -0.176 0.000 1.117 161 F CB 0.720 39.610 39.000 -0.183 0.000 1.383 161 F HN 0.061 nan 8.300 nan 0.000 0.571 162 P HA -0.131 nan 4.420 nan 0.000 0.215 162 P C 1.231 178.695 177.300 0.272 0.000 1.157 162 P CA 1.623 64.763 63.100 0.067 0.000 0.863 162 P CB 0.062 31.755 31.700 -0.012 0.000 0.787 163 Y N -1.224 119.075 120.300 -0.003 0.000 2.490 163 Y HA 0.112 4.662 4.550 -0.000 0.000 0.281 163 Y C 1.979 177.863 175.900 -0.026 0.000 1.174 163 Y CA -0.551 57.540 58.100 -0.015 0.000 1.295 163 Y CB -0.296 38.155 38.460 -0.014 0.000 1.062 163 Y HN -0.110 nan 8.280 nan 0.000 0.522 164 L N -0.941 120.367 121.223 0.143 0.000 2.141 164 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 164 L C 2.045 178.921 176.870 0.011 0.000 1.094 164 L CA 0.999 55.873 54.840 0.057 0.000 0.763 164 L CB -0.385 41.692 42.059 0.030 0.000 0.908 164 L HN 0.100 nan 8.230 nan 0.000 0.437 165 S N -1.212 114.503 115.700 0.024 0.000 2.561 165 S HA -0.064 4.406 4.470 -0.000 0.000 0.225 165 S C 1.726 176.312 174.600 -0.022 0.000 0.977 165 S CA 0.878 59.089 58.200 0.018 0.000 0.926 165 S CB 0.015 63.238 63.200 0.038 0.000 0.769 165 S HN 0.416 nan 8.310 nan 0.000 0.533 166 T N 1.115 115.622 114.554 -0.080 0.000 3.014 166 T HA 0.170 4.520 4.350 -0.000 0.000 0.250 166 T C 1.156 175.602 174.700 -0.422 0.000 1.060 166 T CA 0.255 62.247 62.100 -0.180 0.000 1.040 166 T CB 0.177 68.947 68.868 -0.163 0.000 0.971 166 T HN 0.264 nan 8.240 nan 0.000 0.497 167 K N 0.872 121.071 120.400 -0.336 0.000 2.397 167 K HA 0.144 4.464 4.320 -0.000 0.000 0.202 167 K C -0.220 176.168 176.600 -0.353 0.000 1.022 167 K CA -0.212 55.845 56.287 -0.384 0.000 1.141 167 K CB 0.235 32.674 32.500 -0.102 0.000 0.857 167 K HN 0.308 nan 8.250 nan 0.000 0.514 168 H N -0.910 118.176 119.070 0.027 0.000 3.010 168 H HA -0.227 4.329 4.556 -0.000 0.000 0.272 168 H C -0.249 175.087 175.328 0.013 0.000 1.151 168 H CA 0.772 56.833 56.048 0.021 0.000 1.159 168 H CB -1.945 27.828 29.762 0.018 0.000 1.295 168 H HN 0.273 nan 8.280 nan 0.000 0.344 169 L N 0.314 121.572 121.223 0.059 0.000 2.346 169 L HA 0.670 5.010 4.340 -0.000 0.000 0.276 169 L C 0.978 177.829 176.870 -0.031 0.000 1.006 169 L CA -0.205 54.654 54.840 0.030 0.000 0.817 169 L CB 1.782 43.868 42.059 0.046 0.000 1.272 169 L HN 0.242 nan 8.230 nan 0.000 0.421 170 G N 2.252 110.997 108.800 -0.090 0.000 2.583 170 G HA2 0.536 4.496 3.960 -0.000 0.000 0.280 170 G HA3 0.536 4.496 3.960 -0.000 0.000 0.280 170 G C -1.286 173.453 174.900 -0.269 0.000 1.376 170 G CA -0.377 44.607 45.100 -0.195 0.000 1.043 170 G HN 0.457 nan 8.290 nan 0.000 0.538 171 V N -1.186 118.479 119.914 -0.415 0.000 3.007 171 V HA 0.717 4.837 4.120 -0.000 0.000 0.311 171 V C -1.457 174.320 176.094 -0.528 0.000 1.120 171 V CA -1.124 60.933 62.300 -0.405 0.000 0.980 171 V CB 1.861 33.299 31.823 -0.642 0.000 1.033 171 V HN 0.495 nan 8.190 nan 0.000 0.429 172 F N 5.444 125.185 119.950 -0.350 0.000 2.394 172 F HA 0.489 5.016 4.527 -0.000 0.000 0.340 172 F C -1.348 174.109 175.800 -0.573 0.000 1.105 172 F CA -1.665 56.024 58.000 -0.517 0.000 1.124 172 F CB 1.451 40.145 39.000 -0.509 0.000 1.145 172 F HN 0.384 nan 8.300 nan 0.000 0.505 173 P HA -0.228 nan 4.420 nan 0.000 0.215 173 P C 1.146 178.268 177.300 -0.296 0.000 1.157 173 P CA 1.806 64.597 63.100 -0.514 0.000 0.874 173 P CB 0.044 31.320 31.700 -0.707 0.000 0.790 174 D N -1.184 119.082 120.400 -0.224 0.000 2.117 174 D HA -0.229 4.411 4.640 -0.000 0.000 0.197 174 D C 1.750 178.046 176.300 -0.007 0.000 0.987 174 D CA 1.712 55.677 54.000 -0.059 0.000 0.829 174 D CB -1.572 39.250 40.800 0.037 0.000 0.961 174 D HN 0.359 nan 8.370 nan 0.000 0.460 175 H N 0.013 119.045 119.070 -0.064 0.000 2.321 175 H HA -0.037 4.519 4.556 -0.000 0.000 0.300 175 H C 2.391 177.682 175.328 -0.060 0.000 1.087 175 H CA 1.118 57.126 56.048 -0.067 0.000 1.319 175 H CB 0.246 29.971 29.762 -0.063 0.000 1.379 175 H HN -0.018 nan 8.280 nan 0.000 0.501 176 V N 1.124 121.031 119.914 -0.012 0.000 2.287 176 V HA -0.271 3.848 4.120 -0.000 0.000 0.248 176 V C 2.388 178.503 176.094 0.035 0.000 1.053 176 V CA 1.872 64.125 62.300 -0.077 0.000 1.027 176 V CB -0.463 31.159 31.823 -0.336 0.000 0.646 176 V HN 0.368 nan 8.190 nan 0.000 0.447 177 I N 0.141 120.703 120.570 -0.014 0.000 2.179 177 I HA -0.230 3.939 4.170 -0.000 0.000 0.242 177 I C 2.280 178.436 176.117 0.065 0.000 1.088 177 I CA 1.649 62.953 61.300 0.006 0.000 1.357 177 I CB -0.570 37.370 38.000 -0.099 0.000 1.051 177 I HN 0.314 nan 8.210 nan 0.000 0.409 178 D N 0.390 120.836 120.400 0.078 0.000 2.221 178 D HA -0.223 4.417 4.640 -0.000 0.000 0.204 178 D C 2.035 178.470 176.300 0.224 0.000 0.982 178 D CA 1.259 55.357 54.000 0.162 0.000 0.857 178 D CB -0.172 40.707 40.800 0.132 0.000 0.934 178 D HN 0.384 nan 8.370 nan 0.000 0.475 179 M N -0.798 118.916 119.600 0.190 0.000 2.160 179 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 179 M C 2.072 178.483 176.300 0.184 0.000 1.073 179 M CA 0.977 56.385 55.300 0.180 0.000 1.142 179 M CB -0.144 32.565 32.600 0.182 0.000 1.358 179 M HN -0.073 nan 8.290 nan 0.000 0.422 180 F N 1.289 121.295 119.950 0.093 0.000 2.134 180 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 180 F C 1.757 177.605 175.800 0.080 0.000 1.097 180 F CA 1.806 59.876 58.000 0.116 0.000 1.264 180 F CB -0.017 39.097 39.000 0.189 0.000 1.001 180 F HN 0.112 nan 8.300 nan 0.000 0.479 181 I N -0.124 120.520 120.570 0.124 0.000 2.272 181 I HA -0.214 3.956 4.170 -0.000 0.000 0.235 181 I C 1.594 177.732 176.117 0.035 0.000 1.071 181 I CA 1.323 62.640 61.300 0.028 0.000 1.374 181 I CB -0.706 37.159 38.000 -0.224 0.000 1.121 181 I HN 0.037 nan 8.210 nan 0.000 0.420 182 N N 0.626 119.354 118.700 0.047 0.000 2.409 182 N HA 0.036 4.775 4.740 -0.000 0.000 0.179 182 N C 1.184 176.627 175.510 -0.111 0.000 1.032 182 N CA 1.114 54.168 53.050 0.006 0.000 0.898 182 N CB 0.117 38.623 38.487 0.032 0.000 0.971 182 N HN 0.530 nan 8.380 nan 0.000 0.441 183 G N -0.967 107.806 108.800 -0.046 0.000 2.132 183 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.234 183 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.234 183 G C -0.493 174.369 174.900 -0.063 0.000 0.989 183 G CA -0.484 44.576 45.100 -0.066 0.000 0.676 183 G HN 0.367 nan 8.290 nan 0.000 0.522 184 Y N 1.437 121.738 120.300 0.001 0.000 2.632 184 Y HA 0.249 4.799 4.550 -0.000 0.000 0.329 184 Y C 1.702 177.585 175.900 -0.030 0.000 1.174 184 Y CA -0.179 57.911 58.100 -0.016 0.000 1.469 184 Y CB 0.441 38.891 38.460 -0.017 0.000 1.242 184 Y HN 0.187 nan 8.280 nan 0.000 0.540 185 R N 4.378 124.948 120.500 0.117 0.000 2.446 185 R HA 0.055 4.395 4.340 -0.000 0.000 0.314 185 R C -0.571 175.729 176.300 0.000 0.000 1.003 185 R CA -0.133 55.990 56.100 0.037 0.000 1.018 185 R CB 0.132 30.436 30.300 0.007 0.000 0.945 185 R HN 0.590 nan 8.270 nan 0.000 0.419 186 L N 2.697 123.919 121.223 -0.002 0.000 2.283 186 L HA 0.150 4.490 4.340 -0.000 0.000 0.287 186 L C -0.270 176.553 176.870 -0.077 0.000 1.073 186 L CA 0.062 54.864 54.840 -0.062 0.000 0.822 186 L CB 1.126 43.209 42.059 0.040 0.000 1.186 186 L HN 0.531 nan 8.230 nan 0.000 0.436 187 S N 4.466 120.068 115.700 -0.164 0.000 2.456 187 S HA 0.363 4.833 4.470 -0.000 0.000 0.316 187 S C 1.075 175.603 174.600 -0.121 0.000 1.089 187 S CA -0.771 57.357 58.200 -0.121 0.000 1.101 187 S CB 1.111 64.232 63.200 -0.133 0.000 0.995 187 S HN 0.753 nan 8.310 nan 0.000 0.468 188 L N 3.642 124.840 121.223 -0.042 0.000 2.187 188 L HA -0.042 4.297 4.340 -0.000 0.000 0.213 188 L C 2.112 178.986 176.870 0.006 0.000 1.100 188 L CA 1.330 56.180 54.840 0.016 0.000 0.765 188 L CB -0.814 41.270 42.059 0.042 0.000 0.904 188 L HN 0.784 nan 8.230 nan 0.000 0.437 189 T N -3.154 111.357 114.554 -0.072 0.000 3.327 189 T HA 0.136 4.486 4.350 -0.000 0.000 0.241 189 T C 0.168 174.627 174.700 -0.401 0.000 0.907 189 T CA -0.414 61.592 62.100 -0.156 0.000 0.931 189 T CB -0.733 68.093 68.868 -0.069 0.000 1.112 189 T HN 0.193 nan 8.240 nan 0.000 0.589 190 N N 1.167 119.576 118.700 -0.485 0.000 2.607 190 N HA 0.126 4.866 4.740 -0.000 0.000 0.271 190 N C -0.746 174.532 175.510 -0.387 0.000 1.142 190 N CA -0.687 52.085 53.050 -0.464 0.000 0.810 190 N CB 0.621 38.910 38.487 -0.330 0.000 1.306 190 N HN 0.332 nan 8.380 nan 0.000 0.536 191 H N 1.936 120.968 119.070 -0.063 0.000 2.498 191 H HA 0.530 5.086 4.556 -0.000 0.000 0.239 191 H C 0.268 175.471 175.328 -0.208 0.000 1.586 191 H CA -0.434 55.520 56.048 -0.156 0.000 1.164 191 H CB 0.042 29.760 29.762 -0.075 0.000 1.597 191 H HN 0.532 nan 8.280 nan 0.000 0.516 192 G N 0.852 109.575 108.800 -0.128 0.000 2.660 192 G HA2 0.346 4.306 3.960 -0.000 0.000 0.290 192 G HA3 0.346 4.306 3.960 -0.000 0.000 0.290 192 G C -3.160 171.698 174.900 -0.070 0.000 1.432 192 G CA -1.541 43.479 45.100 -0.133 0.000 0.807 192 G HN -0.092 nan 8.290 nan 0.000 0.485 193 P HA 0.147 nan 4.420 nan 0.000 0.267 193 P C 0.390 177.655 177.300 -0.058 0.000 1.195 193 P CA 0.265 63.305 63.100 -0.099 0.000 0.773 193 P CB 0.337 31.947 31.700 -0.149 0.000 0.837 194 T N 4.519 119.031 114.554 -0.070 0.000 2.867 194 T HA 0.122 4.471 4.350 -0.000 0.000 0.297 194 T C -2.052 172.472 174.700 -0.293 0.000 0.989 194 T CA -0.399 61.566 62.100 -0.225 0.000 1.159 194 T CB -0.570 68.078 68.868 -0.367 0.000 0.928 194 T HN 0.273 nan 8.240 nan 0.000 0.538 195 P HA 0.168 nan 4.420 nan 0.000 0.269 195 P C -0.569 176.612 177.300 -0.199 0.000 1.252 195 P CA -0.341 62.654 63.100 -0.175 0.000 0.780 195 P CB 0.328 31.963 31.700 -0.107 0.000 0.829 196 V N 5.622 125.448 119.914 -0.147 0.000 2.359 196 V HA 0.089 4.208 4.120 -0.000 0.000 0.248 196 V C 0.663 176.804 176.094 0.079 0.000 1.091 196 V CA 0.676 62.954 62.300 -0.037 0.000 1.103 196 V CB -1.304 30.514 31.823 -0.008 0.000 1.176 196 V HN 0.534 nan 8.190 nan 0.000 0.488 197 K N 3.686 124.204 120.400 0.197 0.000 2.568 197 K HA 0.423 4.743 4.320 -0.000 0.000 0.273 197 K C -0.624 176.074 176.600 0.162 0.000 0.951 197 K CA -0.816 55.554 56.287 0.138 0.000 0.854 197 K CB 2.244 34.789 32.500 0.074 0.000 1.424 197 K HN 0.521 nan 8.250 nan 0.000 0.427 198 E N 0.443 120.688 120.200 0.074 0.000 2.398 198 E HA 0.377 4.727 4.350 -0.000 0.000 0.263 198 E C 0.071 176.683 176.600 0.021 0.000 1.046 198 E CA 0.327 56.742 56.400 0.026 0.000 0.908 198 E CB 1.047 30.752 29.700 0.008 0.000 0.963 198 E HN 0.740 nan 8.360 nan 0.000 0.431 199 G N 0.501 109.290 108.800 -0.018 0.000 2.356 199 G HA2 0.244 4.204 3.960 -0.000 0.000 0.294 199 G HA3 0.244 4.204 3.960 -0.000 0.000 0.294 199 G C -0.946 173.926 174.900 -0.046 0.000 1.423 199 G CA -0.614 44.477 45.100 -0.015 0.000 0.806 199 G HN 0.499 nan 8.290 nan 0.000 0.527 200 S N -0.384 115.295 115.700 -0.036 0.000 2.592 200 S HA 0.473 4.943 4.470 -0.000 0.000 0.271 200 S C 0.290 174.855 174.600 -0.059 0.000 1.326 200 S CA -0.415 57.758 58.200 -0.045 0.000 1.024 200 S CB 1.562 64.742 63.200 -0.035 0.000 0.921 200 S HN 0.760 nan 8.310 nan 0.000 0.527 201 K N 1.127 121.488 120.400 -0.066 0.000 2.368 201 K HA -0.011 4.308 4.320 -0.000 0.000 0.282 201 K C -0.358 176.208 176.600 -0.057 0.000 1.035 201 K CA -0.310 55.934 56.287 -0.073 0.000 0.973 201 K CB 0.316 32.774 32.500 -0.070 0.000 0.957 201 K HN 0.735 nan 8.250 nan 0.000 0.474 202 D N 5.459 125.832 120.400 -0.046 0.000 2.383 202 D HA 0.039 4.679 4.640 -0.000 0.000 0.252 202 D C -1.761 174.509 176.300 -0.050 0.000 1.166 202 D CA -1.918 52.060 54.000 -0.037 0.000 0.879 202 D CB 1.446 42.244 40.800 -0.004 0.000 1.164 202 D HN 0.330 nan 8.370 nan 0.000 0.462 203 P HA -0.095 nan 4.420 nan 0.000 0.218 203 P C 0.928 178.195 177.300 -0.055 0.000 1.146 203 P CA 1.056 64.101 63.100 -0.093 0.000 0.813 203 P CB 0.221 31.821 31.700 -0.167 0.000 0.778 204 R N -1.356 119.123 120.500 -0.036 0.000 2.307 204 R HA 0.188 4.528 4.340 -0.000 0.000 0.199 204 R C 1.459 177.829 176.300 0.117 0.000 1.000 204 R CA 0.770 56.901 56.100 0.051 0.000 1.023 204 R CB -0.191 30.071 30.300 -0.065 0.000 0.908 204 R HN 0.279 nan 8.270 nan 0.000 0.473 205 G N -2.160 106.653 108.800 0.022 0.000 3.198 205 G HA2 0.381 4.340 3.960 -0.000 0.000 0.166 205 G HA3 0.381 4.340 3.960 -0.000 0.000 0.166 205 G C 0.045 174.869 174.900 -0.127 0.000 1.134 205 G CA -0.043 45.029 45.100 -0.046 0.000 0.941 205 G HN 0.057 nan 8.290 nan 0.000 0.639 206 G N -0.225 108.492 108.800 -0.138 0.000 2.168 206 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 206 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 206 G C 1.267 176.058 174.900 -0.182 0.000 0.997 206 G CA 0.760 45.785 45.100 -0.126 0.000 0.708 206 G HN 0.731 nan 8.290 nan 0.000 0.520 207 I N -1.259 119.087 120.570 -0.374 0.000 2.248 207 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 207 I C 1.774 177.555 176.117 -0.561 0.000 1.107 207 I CA 1.474 62.445 61.300 -0.548 0.000 1.373 207 I CB -0.258 37.166 38.000 -0.961 0.000 1.055 207 I HN 0.226 nan 8.210 nan 0.000 0.418 208 F N 0.837 120.731 119.950 -0.093 0.000 2.772 208 F HA 0.082 4.609 4.527 -0.000 0.000 0.302 208 F C 1.375 177.214 175.800 0.065 0.000 1.136 208 F CA -0.758 57.152 58.000 -0.149 0.000 1.322 208 F CB -0.416 38.545 39.000 -0.065 0.000 0.967 208 F HN 0.122 nan 8.300 nan 0.000 0.513 209 D N -0.070 120.422 120.400 0.154 0.000 2.363 209 D HA -0.035 4.605 4.640 -0.000 0.000 0.226 209 D C 1.737 178.079 176.300 0.069 0.000 1.020 209 D CA 0.626 54.682 54.000 0.094 0.000 0.892 209 D CB -0.113 40.682 40.800 -0.007 0.000 0.900 209 D HN 0.221 nan 8.370 nan 0.000 0.531 210 A N -0.101 122.800 122.820 0.134 0.000 2.119 210 A HA 0.168 4.488 4.320 -0.000 0.000 0.216 210 A C 2.061 179.655 177.584 0.015 0.000 1.152 210 A CA 0.672 52.711 52.037 0.004 0.000 0.708 210 A CB 0.068 18.854 19.000 -0.356 0.000 0.805 210 A HN 0.215 nan 8.150 nan 0.000 0.460 211 V N -2.326 117.604 119.914 0.026 0.000 2.950 211 V HA 0.195 4.314 4.120 -0.000 0.000 0.231 211 V C 0.055 175.851 176.094 -0.496 0.000 1.205 211 V CA 0.234 62.351 62.300 -0.304 0.000 1.239 211 V CB -0.332 31.114 31.823 -0.628 0.000 1.050 211 V HN 0.404 nan 8.190 nan 0.000 0.498 212 F N 3.037 122.923 119.950 -0.106 0.000 2.406 212 F HA 0.401 4.927 4.527 -0.000 0.000 0.358 212 F C 1.180 176.942 175.800 -0.064 0.000 1.161 212 F CA -0.508 57.443 58.000 -0.081 0.000 1.185 212 F CB -0.182 38.776 39.000 -0.071 0.000 1.421 212 F HN 0.133 nan 8.300 nan 0.000 0.576 213 T N 0.153 114.716 114.554 0.015 0.000 2.732 213 T HA 0.468 4.817 4.350 -0.000 0.000 0.287 213 T C 0.300 174.940 174.700 -0.101 0.000 0.993 213 T CA -0.933 61.141 62.100 -0.044 0.000 0.966 213 T CB 0.860 69.701 68.868 -0.045 0.000 1.047 213 T HN 0.473 nan 8.240 nan 0.000 0.527 214 R N -0.379 119.992 120.500 -0.215 0.000 2.393 214 R HA 0.539 4.879 4.340 -0.000 0.000 0.310 214 R C 1.081 177.358 176.300 -0.040 0.000 0.968 214 R CA -0.040 55.823 56.100 -0.395 0.000 0.867 214 R CB 1.409 31.298 30.300 -0.686 0.000 1.124 214 R HN 1.122 nan 8.270 nan 0.000 0.450 215 G N 1.556 110.473 108.800 0.196 0.000 2.194 215 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.236 215 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.236 215 G C -0.305 174.662 174.900 0.112 0.000 0.987 215 G CA 0.043 45.234 45.100 0.152 0.000 0.635 215 G HN 0.610 nan 8.290 nan 0.000 0.520 216 D N 0.770 121.240 120.400 0.116 0.000 2.454 216 D HA 0.398 5.038 4.640 -0.000 0.000 0.225 216 D C 1.562 177.926 176.300 0.106 0.000 1.081 216 D CA -0.504 53.546 54.000 0.084 0.000 0.864 216 D CB 0.632 41.464 40.800 0.053 0.000 1.040 216 D HN 0.171 nan 8.370 nan 0.000 0.517 217 Q N 1.315 121.166 119.800 0.084 0.000 2.217 217 Q HA -0.168 4.172 4.340 -0.000 0.000 0.209 217 Q C 1.719 177.770 176.000 0.085 0.000 0.988 217 Q CA 1.378 57.226 55.803 0.076 0.000 0.878 217 Q CB -0.019 28.748 28.738 0.049 0.000 0.909 217 Q HN 0.593 nan 8.270 nan 0.000 0.424 218 S N -0.474 115.273 115.700 0.078 0.000 2.481 218 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 218 S C 1.507 176.178 174.600 0.117 0.000 0.996 218 S CA 0.692 58.941 58.200 0.083 0.000 0.942 218 S CB 0.158 63.393 63.200 0.058 0.000 0.768 218 S HN 0.035 nan 8.310 nan 0.000 0.520 219 K N 0.364 120.846 120.400 0.137 0.000 2.374 219 K HA 0.441 4.760 4.320 -0.000 0.000 0.196 219 K C -0.132 176.632 176.600 0.273 0.000 1.023 219 K CA -0.252 56.166 56.287 0.218 0.000 1.103 219 K CB -0.033 32.562 32.500 0.159 0.000 0.848 219 K HN 0.396 nan 8.250 nan 0.000 0.528 220 L N 1.401 122.742 121.223 0.197 0.000 2.315 220 L HA 0.182 4.522 4.340 -0.000 0.000 0.283 220 L C 0.195 177.141 176.870 0.126 0.000 1.089 220 L CA 0.439 55.373 54.840 0.158 0.000 0.833 220 L CB 0.372 42.484 42.059 0.088 0.000 1.170 220 L HN 0.126 nan 8.230 nan 0.000 0.442 221 L N 3.940 125.217 121.223 0.090 0.000 2.607 221 L HA 0.195 4.535 4.340 -0.000 0.000 0.228 221 L C 0.628 177.534 176.870 0.060 0.000 1.123 221 L CA 0.144 55.034 54.840 0.083 0.000 0.890 221 L CB -0.537 41.533 42.059 0.019 0.000 1.103 221 L HN 0.770 nan 8.230 nan 0.000 0.468 222 T N -2.602 111.967 114.554 0.025 0.000 2.926 222 T HA 0.706 5.056 4.350 -0.000 0.000 0.289 222 T C -0.174 174.513 174.700 -0.021 0.000 1.054 222 T CA -0.562 61.542 62.100 0.007 0.000 1.015 222 T CB 2.456 71.316 68.868 -0.013 0.000 1.167 222 T HN 0.081 nan 8.240 nan 0.000 0.526 223 S N 0.199 115.869 115.700 -0.049 0.000 2.565 223 S HA 0.759 5.228 4.470 -0.000 0.000 0.269 223 S C -1.218 173.193 174.600 -0.316 0.000 1.153 223 S CA -1.300 56.793 58.200 -0.178 0.000 0.835 223 S CB 1.688 64.810 63.200 -0.130 0.000 1.122 223 S HN 1.284 nan 8.310 nan 0.000 0.462 224 R N 1.014 121.171 120.500 -0.573 0.000 2.686 224 R HA 0.736 5.076 4.340 -0.000 0.000 0.283 224 R C -1.453 174.291 176.300 -0.925 0.000 0.978 224 R CA -0.895 54.758 56.100 -0.745 0.000 0.897 224 R CB 1.265 31.164 30.300 -0.669 0.000 1.192 224 R HN 0.768 nan 8.270 nan 0.000 0.457 225 H N 0.886 119.649 119.070 -0.511 0.000 2.667 225 H HA 0.208 4.764 4.556 -0.000 0.000 0.353 225 H C -1.272 173.759 175.328 -0.495 0.000 1.072 225 H CA -0.880 54.951 56.048 -0.361 0.000 1.214 225 H CB 2.406 32.042 29.762 -0.210 0.000 1.600 225 H HN 0.665 nan 8.280 nan 0.000 0.527 226 D N 2.276 122.568 120.400 -0.179 0.000 2.264 226 D HA 0.096 4.736 4.640 -0.000 0.000 0.250 226 D C -0.047 176.305 176.300 0.087 0.000 1.113 226 D CA -0.315 53.591 54.000 -0.157 0.000 0.871 226 D CB 0.474 41.225 40.800 -0.082 0.000 1.167 226 D HN 0.457 nan 8.370 nan 0.000 0.447 227 F N 2.443 122.374 119.950 -0.031 0.000 2.798 227 F HA 0.120 4.647 4.527 -0.000 0.000 0.291 227 F C 1.227 177.021 175.800 -0.010 0.000 1.174 227 F CA -0.683 57.307 58.000 -0.017 0.000 1.392 227 F CB 0.338 39.331 39.000 -0.012 0.000 0.966 227 F HN 0.046 nan 8.300 nan 0.000 0.509 228 K N 1.713 122.209 120.400 0.160 0.000 2.258 228 K HA 0.111 4.431 4.320 -0.000 0.000 0.284 228 K C 0.212 176.851 176.600 0.065 0.000 1.051 228 K CA -0.001 56.338 56.287 0.087 0.000 0.923 228 K CB 0.441 32.970 32.500 0.048 0.000 1.046 228 K HN 0.359 nan 8.250 nan 0.000 0.474 229 E N 1.838 122.065 120.200 0.045 0.000 2.553 229 E HA -0.204 4.146 4.350 -0.000 0.000 0.264 229 E C -1.161 175.450 176.600 0.019 0.000 1.068 229 E CA 0.683 57.098 56.400 0.026 0.000 0.774 229 E CB -0.776 28.937 29.700 0.021 0.000 1.349 229 E HN 0.572 nan 8.360 nan 0.000 0.404 230 K N 0.815 121.224 120.400 0.014 0.000 2.422 230 K HA 0.381 4.701 4.320 -0.000 0.000 0.251 230 K C -0.111 176.459 176.600 -0.051 0.000 0.933 230 K CA -0.894 55.382 56.287 -0.019 0.000 0.798 230 K CB 1.598 34.084 32.500 -0.023 0.000 1.238 230 K HN 0.106 nan 8.250 nan 0.000 0.428 231 N N 0.582 119.246 118.700 -0.059 0.000 2.448 231 N HA 0.083 4.823 4.740 -0.000 0.000 0.274 231 N C 0.826 176.279 175.510 -0.095 0.000 1.239 231 N CA -0.712 52.300 53.050 -0.062 0.000 0.982 231 N CB 0.382 38.843 38.487 -0.043 0.000 1.199 231 N HN 0.446 nan 8.380 nan 0.000 0.576 232 L N -0.455 120.721 121.223 -0.078 0.000 2.042 232 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 232 L C 2.140 178.963 176.870 -0.079 0.000 1.076 232 L CA 1.885 56.673 54.840 -0.087 0.000 0.749 232 L CB -0.752 41.273 42.059 -0.057 0.000 0.893 232 L HN 0.818 nan 8.230 nan 0.000 0.432 233 K N -0.641 119.727 120.400 -0.054 0.000 2.057 233 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 233 K C 1.942 178.510 176.600 -0.055 0.000 1.050 233 K CA 1.623 57.888 56.287 -0.036 0.000 0.935 233 K CB -0.079 32.406 32.500 -0.025 0.000 0.715 233 K HN 0.474 nan 8.250 nan 0.000 0.439 234 E N 0.342 120.496 120.200 -0.076 0.000 2.077 234 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 234 E C 2.021 178.534 176.600 -0.146 0.000 0.989 234 E CA 1.425 57.772 56.400 -0.088 0.000 0.800 234 E CB -0.086 29.568 29.700 -0.078 0.000 0.746 234 E HN 0.358 nan 8.360 nan 0.000 0.452 235 I N 0.756 121.178 120.570 -0.246 0.000 2.353 235 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 235 I C 2.352 178.331 176.117 -0.229 0.000 1.119 235 I CA 0.611 61.646 61.300 -0.442 0.000 1.417 235 I CB -0.067 37.527 38.000 -0.677 0.000 1.078 235 I HN -0.015 nan 8.210 nan 0.000 0.421 236 S N 0.456 116.093 115.700 -0.105 0.000 2.368 236 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 236 S C 1.607 176.277 174.600 0.118 0.000 1.030 236 S CA 1.352 59.590 58.200 0.063 0.000 0.999 236 S CB -0.278 62.994 63.200 0.120 0.000 0.844 236 S HN 0.424 nan 8.310 nan 0.000 0.459 237 D N 1.207 121.616 120.400 0.015 0.000 2.117 237 D HA -0.064 4.576 4.640 -0.000 0.000 0.197 237 D C 1.933 178.219 176.300 -0.023 0.000 0.987 237 D CA 0.624 54.614 54.000 -0.017 0.000 0.829 237 D CB -0.468 40.309 40.800 -0.038 0.000 0.961 237 D HN 0.209 nan 8.370 nan 0.000 0.460 238 L N 0.974 122.171 121.223 -0.043 0.000 2.017 238 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 238 L C 2.188 179.052 176.870 -0.010 0.000 1.073 238 L CA 1.384 56.192 54.840 -0.054 0.000 0.745 238 L CB -0.570 41.455 42.059 -0.056 0.000 0.894 238 L HN -0.008 nan 8.230 nan 0.000 0.432 239 I N -0.487 120.106 120.570 0.037 0.000 2.179 239 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 239 I C 2.567 178.763 176.117 0.131 0.000 1.088 239 I CA 1.687 63.038 61.300 0.086 0.000 1.357 239 I CB -0.400 37.646 38.000 0.077 0.000 1.051 239 I HN 0.329 nan 8.210 nan 0.000 0.409 240 K N 1.566 122.083 120.400 0.194 0.000 2.063 240 K HA -0.266 4.053 4.320 -0.000 0.000 0.208 240 K C 2.237 178.840 176.600 0.005 0.000 1.048 240 K CA 1.719 58.064 56.287 0.096 0.000 0.928 240 K CB -0.094 32.236 32.500 -0.284 0.000 0.713 240 K HN 0.113 nan 8.250 nan 0.000 0.442 241 K N 0.322 120.715 120.400 -0.011 0.000 2.026 241 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 241 K C 1.801 178.410 176.600 0.015 0.000 1.048 241 K CA 1.676 57.955 56.287 -0.013 0.000 0.929 241 K CB 0.017 32.500 32.500 -0.029 0.000 0.713 241 K HN 0.139 nan 8.250 nan 0.000 0.439 242 E N 0.991 121.200 120.200 0.016 0.000 2.077 242 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 242 E C 2.196 178.829 176.600 0.056 0.000 0.989 242 E CA 0.999 57.418 56.400 0.031 0.000 0.800 242 E CB -0.251 29.458 29.700 0.015 0.000 0.746 242 E HN 0.378 nan 8.360 nan 0.000 0.452 243 L N 0.647 121.906 121.223 0.061 0.000 2.017 243 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 243 L C 2.546 179.483 176.870 0.112 0.000 1.073 243 L CA 1.497 56.389 54.840 0.087 0.000 0.745 243 L CB -0.710 41.409 42.059 0.099 0.000 0.894 243 L HN 0.106 nan 8.230 nan 0.000 0.432 244 T N -0.810 113.793 114.554 0.083 0.000 2.803 244 T HA -0.217 4.132 4.350 -0.000 0.000 0.269 244 T C 1.543 176.300 174.700 0.095 0.000 1.052 244 T CA 1.231 63.377 62.100 0.078 0.000 1.136 244 T CB -0.217 68.668 68.868 0.029 0.000 0.864 244 T HN 0.375 nan 8.240 nan 0.000 0.467 245 E N 0.040 120.297 120.200 0.094 0.000 2.511 245 E HA 0.176 4.525 4.350 -0.000 0.000 0.196 245 E C 1.379 178.076 176.600 0.161 0.000 1.066 245 E CA 0.144 56.611 56.400 0.111 0.000 0.871 245 E CB -0.086 29.672 29.700 0.096 0.000 0.863 245 E HN 0.549 nan 8.360 nan 0.000 0.520 246 G N 1.874 110.791 108.800 0.195 0.000 2.137 246 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.237 246 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.237 246 G C -0.049 175.081 174.900 0.384 0.000 1.002 246 G CA 0.177 45.453 45.100 0.293 0.000 0.702 246 G HN 0.150 nan 8.290 nan 0.000 0.515 247 K N -0.120 120.415 120.400 0.225 0.000 2.139 247 K HA 0.784 5.104 4.320 -0.000 0.000 0.243 247 K C 0.389 176.860 176.600 -0.215 0.000 0.983 247 K CA -0.124 56.234 56.287 0.119 0.000 0.890 247 K CB 1.709 34.264 32.500 0.091 0.000 1.090 247 K HN 0.489 nan 8.250 nan 0.000 0.445 248 A N 1.881 124.342 122.820 -0.597 0.000 2.301 248 A HA 0.549 4.869 4.320 -0.000 0.000 0.312 248 A C -1.111 176.215 177.584 -0.430 0.000 1.182 248 A CA -0.580 50.952 52.037 -0.842 0.000 0.826 248 A CB 0.216 18.431 19.000 -1.308 0.000 1.134 248 A HN 0.394 nan 8.150 nan 0.000 0.501 249 L N 1.506 122.481 121.223 -0.413 0.000 2.342 249 L HA 0.729 5.069 4.340 -0.000 0.000 0.271 249 L C 0.674 177.354 176.870 -0.316 0.000 1.008 249 L CA -0.037 54.642 54.840 -0.268 0.000 0.818 249 L CB 1.947 43.901 42.059 -0.176 0.000 1.296 249 L HN 0.803 nan 8.230 nan 0.000 0.427 250 G N 1.938 110.649 108.800 -0.149 0.000 2.530 250 G HA2 0.619 4.579 3.960 -0.000 0.000 0.316 250 G HA3 0.619 4.579 3.960 -0.000 0.000 0.316 250 G C -1.936 172.983 174.900 0.031 0.000 1.298 250 G CA -0.357 44.663 45.100 -0.132 0.000 0.948 250 G HN 0.443 nan 8.290 nan 0.000 0.486 251 L N 2.588 123.789 121.223 -0.037 0.000 2.341 251 L HA 0.781 5.121 4.340 -0.000 0.000 0.278 251 L C 0.230 177.095 176.870 -0.009 0.000 1.005 251 L CA -0.636 54.223 54.840 0.031 0.000 0.818 251 L CB 2.108 44.206 42.059 0.064 0.000 1.259 251 L HN 0.559 nan 8.230 nan 0.000 0.418 252 S N 2.440 118.152 115.700 0.020 0.000 2.501 252 S HA 0.901 5.370 4.470 -0.000 0.000 0.301 252 S C -0.717 173.883 174.600 -0.000 0.000 1.096 252 S CA -0.504 57.647 58.200 -0.082 0.000 1.063 252 S CB 1.308 64.538 63.200 0.050 0.000 1.042 252 S HN 0.920 nan 8.310 nan 0.000 0.494 253 H N -1.884 117.220 119.070 0.057 0.000 3.008 253 H HA 0.687 5.242 4.556 -0.000 0.000 0.354 253 H C -0.294 175.105 175.328 0.118 0.000 1.252 253 H CA -0.681 55.425 56.048 0.097 0.000 1.117 253 H CB -0.099 29.731 29.762 0.114 0.000 1.857 253 H HN 0.682 nan 8.280 nan 0.000 0.547 254 T N -0.808 113.954 114.554 0.346 0.000 2.937 254 T HA 0.283 4.633 4.350 -0.000 0.000 0.316 254 T C -0.421 174.564 174.700 0.476 0.000 1.079 254 T CA 0.032 62.304 62.100 0.287 0.000 1.131 254 T CB 0.351 69.327 68.868 0.179 0.000 1.000 254 T HN 0.683 nan 8.240 nan 0.000 0.549 255 Y N -0.356 120.036 120.300 0.153 0.000 2.713 255 Y HA 0.454 5.004 4.550 -0.000 0.000 0.335 255 Y C -0.855 175.072 175.900 0.045 0.000 1.222 255 Y CA -1.403 56.772 58.100 0.125 0.000 1.061 255 Y CB 1.303 39.848 38.460 0.142 0.000 1.314 255 Y HN 0.871 nan 8.280 nan 0.000 0.453 256 A N 3.904 126.515 122.820 -0.348 0.000 3.056 256 A HA 0.376 4.696 4.320 -0.000 0.000 0.274 256 A C -1.040 176.449 177.584 -0.159 0.000 1.661 256 A CA 0.074 51.950 52.037 -0.268 0.000 1.363 256 A CB -1.567 17.213 19.000 -0.366 0.000 1.139 256 A HN 0.565 nan 8.150 nan 0.000 0.598 257 N N -1.138 117.570 118.700 0.013 0.000 2.825 257 N HA 0.240 4.980 4.740 -0.000 0.000 0.253 257 N C 0.346 175.885 175.510 0.048 0.000 1.426 257 N CA -0.360 52.728 53.050 0.064 0.000 0.851 257 N CB 0.382 38.977 38.487 0.179 0.000 1.470 257 N HN -0.092 nan 8.380 nan 0.000 0.517 258 V N 0.877 120.814 119.914 0.038 0.000 2.250 258 V HA -0.297 3.822 4.120 -0.000 0.000 0.253 258 V C 1.897 178.004 176.094 0.022 0.000 1.065 258 V CA 2.458 64.769 62.300 0.019 0.000 1.039 258 V CB -0.803 31.036 31.823 0.026 0.000 0.647 258 V HN 0.655 nan 8.190 nan 0.000 0.446 259 R N -0.817 119.700 120.500 0.029 0.000 2.310 259 R HA 0.360 4.700 4.340 -0.000 0.000 0.202 259 R C 0.809 177.132 176.300 0.038 0.000 0.933 259 R CA 0.040 56.151 56.100 0.019 0.000 1.054 259 R CB -0.314 29.982 30.300 -0.007 0.000 0.985 259 R HN 0.442 nan 8.270 nan 0.000 0.489 260 I N 1.750 122.360 120.570 0.067 0.000 6.833 260 I HA -0.332 3.838 4.170 -0.000 0.000 0.126 260 I C -0.656 175.524 176.117 0.106 0.000 1.810 260 I CA 0.495 61.853 61.300 0.098 0.000 2.119 260 I CB -1.304 36.736 38.000 0.067 0.000 3.512 260 I HN 0.391 nan 8.210 nan 0.000 0.194 261 N N 1.893 120.651 118.700 0.097 0.000 2.578 261 N HA 0.313 5.053 4.740 -0.000 0.000 0.282 261 N C -1.400 174.081 175.510 -0.049 0.000 1.119 261 N CA -0.514 52.544 53.050 0.014 0.000 0.948 261 N CB 1.378 39.848 38.487 -0.028 0.000 1.546 261 N HN 0.351 nan 8.380 nan 0.000 0.525 262 H N 1.781 120.639 119.070 -0.353 0.000 2.589 262 H HA 0.604 5.160 4.556 -0.000 0.000 0.351 262 H C -1.379 173.531 175.328 -0.696 0.000 1.074 262 H CA -0.496 55.200 56.048 -0.587 0.000 1.203 262 H CB 1.524 30.670 29.762 -1.027 0.000 1.558 262 H HN 0.161 nan 8.280 nan 0.000 0.522 263 V N 7.365 126.706 119.914 -0.955 0.000 2.547 263 V HA 0.608 4.728 4.120 -0.000 0.000 0.299 263 V C -0.374 175.281 176.094 -0.732 0.000 1.040 263 V CA -0.364 61.505 62.300 -0.718 0.000 0.913 263 V CB 0.741 32.200 31.823 -0.606 0.000 0.992 263 V HN 0.789 nan 8.190 nan 0.000 0.449 264 I N 2.688 123.002 120.570 -0.427 0.000 3.264 264 I HA 0.664 4.834 4.170 -0.000 0.000 0.315 264 I C -1.041 174.912 176.117 -0.274 0.000 1.154 264 I CA -1.270 59.859 61.300 -0.284 0.000 0.962 264 I CB 2.551 40.494 38.000 -0.095 0.000 1.265 264 I HN 0.478 nan 8.210 nan 0.000 0.463 265 N N 2.072 120.600 118.700 -0.288 0.000 2.455 265 N HA 0.500 5.240 4.740 -0.000 0.000 0.280 265 N C -1.075 174.071 175.510 -0.606 0.000 1.055 265 N CA -0.442 52.277 53.050 -0.551 0.000 0.961 265 N CB 1.901 39.935 38.487 -0.754 0.000 1.121 265 N HN 0.510 nan 8.380 nan 0.000 0.476 266 L N 3.128 123.998 121.223 -0.589 0.000 2.272 266 L HA 0.326 4.666 4.340 -0.000 0.000 0.284 266 L C -0.363 176.250 176.870 -0.427 0.000 1.045 266 L CA -0.422 54.186 54.840 -0.387 0.000 0.842 266 L CB 0.391 42.316 42.059 -0.224 0.000 1.224 266 L HN 0.794 nan 8.230 nan 0.000 0.430 267 W N 3.657 124.892 121.300 -0.108 0.000 2.588 267 W HA 0.268 4.928 4.660 -0.000 0.000 0.277 267 W C 1.170 177.504 176.519 -0.308 0.000 1.221 267 W CA 0.202 57.505 57.345 -0.070 0.000 1.355 267 W CB 0.355 29.878 29.460 0.105 0.000 1.083 267 W HN 0.551 nan 8.180 nan 0.000 0.581 268 G N -0.803 107.698 108.800 -0.499 0.000 2.695 268 G HA2 0.691 4.651 3.960 -0.000 0.000 0.290 268 G HA3 0.691 4.651 3.960 -0.000 0.000 0.290 268 G C -1.993 172.550 174.900 -0.595 0.000 1.410 268 G CA -0.398 44.012 45.100 -1.151 0.000 0.844 268 G HN 0.121 nan 8.290 nan 0.000 0.478 269 A N 0.415 122.938 122.820 -0.495 0.000 2.520 269 A HA 0.733 5.053 4.320 -0.000 0.000 0.298 269 A C -1.814 175.591 177.584 -0.298 0.000 1.051 269 A CA -0.649 51.151 52.037 -0.394 0.000 0.690 269 A CB 2.022 20.714 19.000 -0.514 0.000 1.281 269 A HN 0.449 nan 8.150 nan 0.000 0.402 270 D N 0.800 120.987 120.400 -0.355 0.000 2.217 270 D HA 0.705 5.345 4.640 -0.000 0.000 0.243 270 D C -1.107 174.956 176.300 -0.395 0.000 1.054 270 D CA 0.484 54.393 54.000 -0.152 0.000 0.838 270 D CB 1.074 41.848 40.800 -0.044 0.000 1.162 270 D HN 0.264 nan 8.370 nan 0.000 0.472 271 F N 0.856 120.806 119.950 -0.000 0.000 2.561 271 F HA 0.251 4.778 4.527 -0.000 0.000 0.321 271 F C 0.779 176.579 175.800 0.001 0.000 1.065 271 F CA -1.090 56.904 58.000 -0.010 0.000 0.934 271 F CB 1.257 40.250 39.000 -0.011 0.000 1.215 271 F HN 0.144 nan 8.300 nan 0.000 0.471 272 D N -0.729 119.773 120.400 0.170 0.000 2.478 272 D HA 0.193 4.832 4.640 -0.000 0.000 0.274 272 D C 1.207 177.566 176.300 0.097 0.000 1.234 272 D CA -0.094 53.967 54.000 0.101 0.000 1.069 272 D CB -0.064 40.772 40.800 0.059 0.000 1.113 272 D HN 0.421 nan 8.370 nan 0.000 0.571 273 S N -0.402 115.335 115.700 0.061 0.000 2.359 273 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 273 S C 1.344 175.965 174.600 0.036 0.000 1.035 273 S CA 1.001 59.227 58.200 0.044 0.000 1.018 273 S CB -0.834 62.384 63.200 0.030 0.000 0.876 273 S HN 0.506 nan 8.310 nan 0.000 0.448 274 N N 1.959 120.680 118.700 0.036 0.000 2.573 274 N HA 0.101 4.840 4.740 -0.000 0.000 0.187 274 N C 1.333 176.861 175.510 0.030 0.000 1.107 274 N CA 0.956 54.021 53.050 0.025 0.000 0.918 274 N CB -0.465 38.035 38.487 0.021 0.000 0.966 274 N HN 0.791 nan 8.380 nan 0.000 0.448 275 G N 0.353 109.188 108.800 0.059 0.000 2.132 275 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.234 275 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.234 275 G C -0.296 174.712 174.900 0.179 0.000 0.989 275 G CA -0.423 44.715 45.100 0.063 0.000 0.676 275 G HN 0.282 nan 8.290 nan 0.000 0.522 276 N N 0.411 119.216 118.700 0.175 0.000 2.473 276 N HA 0.433 5.173 4.740 -0.000 0.000 0.291 276 N C 0.468 176.064 175.510 0.143 0.000 1.083 276 N CA -0.678 52.468 53.050 0.161 0.000 0.951 276 N CB 1.356 39.878 38.487 0.058 0.000 1.164 276 N HN 0.044 nan 8.380 nan 0.000 0.480 277 L N 2.318 123.560 121.223 0.032 0.000 2.615 277 L HA -0.094 4.246 4.340 -0.000 0.000 0.284 277 L C 1.391 178.150 176.870 -0.185 0.000 1.237 277 L CA 1.049 55.721 54.840 -0.279 0.000 0.905 277 L CB 0.323 42.219 42.059 -0.272 0.000 1.149 277 L HN 0.533 nan 8.230 nan 0.000 0.499 278 K N 2.452 122.709 120.400 -0.239 0.000 2.436 278 K HA 0.400 4.720 4.320 -0.000 0.000 0.198 278 K C -0.176 176.318 176.600 -0.177 0.000 1.174 278 K CA 0.686 56.896 56.287 -0.129 0.000 0.951 278 K CB 0.992 33.446 32.500 -0.076 0.000 1.040 278 K HN 0.686 nan 8.250 nan 0.000 0.536 279 A N 0.784 123.418 122.820 -0.310 0.000 2.586 279 A HA 0.621 4.941 4.320 -0.000 0.000 0.291 279 A C -1.390 175.886 177.584 -0.513 0.000 1.062 279 A CA -0.831 50.961 52.037 -0.408 0.000 0.666 279 A CB 0.815 19.494 19.000 -0.535 0.000 1.281 279 A HN 0.113 nan 8.150 nan 0.000 0.421 280 I N -2.409 117.824 120.570 -0.561 0.000 2.969 280 I HA 0.831 5.001 4.170 -0.000 0.000 0.307 280 I C -1.653 174.012 176.117 -0.753 0.000 1.149 280 I CA -1.047 59.931 61.300 -0.536 0.000 1.008 280 I CB 2.128 39.953 38.000 -0.290 0.000 1.232 280 I HN 0.582 nan 8.210 nan 0.000 0.435 281 Y N 3.681 123.805 120.300 -0.293 0.000 2.341 281 Y HA 0.731 5.281 4.550 -0.000 0.000 0.338 281 Y C 0.083 175.904 175.900 -0.131 0.000 0.965 281 Y CA -0.762 57.234 58.100 -0.174 0.000 1.108 281 Y CB 2.088 40.485 38.460 -0.105 0.000 1.180 281 Y HN 0.577 nan 8.280 nan 0.000 0.458 282 V N -0.974 118.931 119.914 -0.016 0.000 3.181 282 V HA 0.906 5.026 4.120 -0.000 0.000 0.308 282 V C -0.645 175.539 176.094 0.149 0.000 1.214 282 V CA -1.045 61.257 62.300 0.004 0.000 1.053 282 V CB 1.854 33.514 31.823 -0.271 0.000 1.069 282 V HN 0.724 nan 8.190 nan 0.000 0.441 283 T N -0.695 114.022 114.554 0.271 0.000 2.856 283 T HA 0.747 5.097 4.350 -0.000 0.000 0.283 283 T C -1.207 173.584 174.700 0.151 0.000 1.008 283 T CA -0.300 61.994 62.100 0.324 0.000 0.997 283 T CB 1.733 70.969 68.868 0.613 0.000 0.992 283 T HN 1.084 nan 8.240 nan 0.000 0.454 284 D N 0.820 121.304 120.400 0.141 0.000 2.757 284 D HA 0.316 4.956 4.640 -0.000 0.000 0.249 284 D C 1.111 177.487 176.300 0.127 0.000 1.168 284 D CA -0.647 53.430 54.000 0.129 0.000 0.870 284 D CB 2.215 43.142 40.800 0.212 0.000 1.411 284 D HN 0.527 nan 8.370 nan 0.000 0.525 285 S N 2.191 117.931 115.700 0.065 0.000 2.555 285 S HA -0.082 4.388 4.470 -0.000 0.000 0.230 285 S C 0.803 175.470 174.600 0.112 0.000 0.978 285 S CA 0.487 58.697 58.200 0.018 0.000 0.934 285 S CB 0.103 63.230 63.200 -0.121 0.000 0.766 285 S HN 0.371 nan 8.310 nan 0.000 0.533 286 D N 1.519 122.066 120.400 0.245 0.000 2.348 286 D HA 0.212 4.851 4.640 -0.000 0.000 0.211 286 D C 0.135 176.635 176.300 0.333 0.000 0.998 286 D CA 0.261 54.479 54.000 0.363 0.000 0.873 286 D CB 0.206 41.225 40.800 0.365 0.000 0.925 286 D HN 0.311 nan 8.370 nan 0.000 0.524 287 S N 0.999 116.844 115.700 0.242 0.000 2.565 287 S HA 0.210 4.680 4.470 -0.000 0.000 0.274 287 S C 0.276 174.977 174.600 0.169 0.000 1.309 287 S CA -0.878 57.435 58.200 0.189 0.000 1.043 287 S CB 0.808 64.103 63.200 0.159 0.000 0.939 287 S HN 0.310 nan 8.310 nan 0.000 0.504 288 N N 1.213 119.996 118.700 0.139 0.000 2.371 288 N HA 0.238 4.978 4.740 -0.000 0.000 0.243 288 N C 0.944 176.512 175.510 0.096 0.000 1.287 288 N CA 0.091 53.217 53.050 0.126 0.000 0.911 288 N CB 0.251 38.796 38.487 0.097 0.000 1.142 288 N HN 0.503 nan 8.380 nan 0.000 0.451 289 A N 0.292 123.165 122.820 0.088 0.000 2.076 289 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 289 A C 2.023 179.660 177.584 0.088 0.000 1.160 289 A CA 1.667 53.746 52.037 0.071 0.000 0.653 289 A CB -1.283 17.752 19.000 0.058 0.000 0.801 289 A HN 0.857 nan 8.150 nan 0.000 0.455 290 S N -0.805 114.943 115.700 0.081 0.000 2.561 290 S HA 0.043 4.513 4.470 -0.000 0.000 0.225 290 S C 1.596 176.254 174.600 0.097 0.000 0.977 290 S CA 0.617 58.873 58.200 0.093 0.000 0.926 290 S CB -0.338 62.908 63.200 0.076 0.000 0.769 290 S HN 0.344 nan 8.310 nan 0.000 0.533 291 I N 1.967 122.563 120.570 0.044 0.000 2.206 291 I HA 0.196 4.366 4.170 -0.000 0.000 0.239 291 I C 2.167 178.415 176.117 0.219 0.000 1.078 291 I CA 1.595 62.864 61.300 -0.052 0.000 1.367 291 I CB -2.224 35.733 38.000 -0.072 0.000 1.078 291 I HN 0.558 nan 8.210 nan 0.000 0.413 292 G N 1.179 110.126 108.800 0.245 0.000 2.498 292 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.251 292 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.251 292 G C 0.080 175.194 174.900 0.356 0.000 1.170 292 G CA 0.183 45.528 45.100 0.409 0.000 0.944 292 G HN 0.284 nan 8.290 nan 0.000 0.567 293 M N 2.016 121.737 119.600 0.201 0.000 2.227 293 M HA 0.536 5.016 4.480 -0.000 0.000 0.349 293 M C 0.259 176.658 176.300 0.165 0.000 1.443 293 M CA 0.472 55.738 55.300 -0.056 0.000 1.110 293 M CB 0.236 32.465 32.600 -0.619 0.000 1.773 293 M HN 0.413 nan 8.290 nan 0.000 0.463 294 K N 3.779 124.285 120.400 0.177 0.000 2.164 294 K HA 0.387 4.707 4.320 -0.000 0.000 0.258 294 K C -0.716 175.956 176.600 0.120 0.000 0.951 294 K CA -1.052 55.352 56.287 0.195 0.000 0.844 294 K CB 1.445 33.979 32.500 0.056 0.000 1.099 294 K HN 0.429 nan 8.250 nan 0.000 0.435 295 K N 3.667 124.199 120.400 0.219 0.000 2.211 295 K HA 0.217 4.536 4.320 -0.000 0.000 0.275 295 K C -1.376 175.240 176.600 0.026 0.000 1.024 295 K CA -0.190 56.044 56.287 -0.088 0.000 0.887 295 K CB 0.484 32.995 32.500 0.018 0.000 1.084 295 K HN 0.637 nan 8.250 nan 0.000 0.463 296 Y N 3.848 123.932 120.300 -0.360 0.000 2.364 296 Y HA 0.276 4.826 4.550 -0.000 0.000 0.340 296 Y C 0.066 175.770 175.900 -0.327 0.000 0.975 296 Y CA -1.300 56.666 58.100 -0.223 0.000 1.089 296 Y CB 1.304 39.684 38.460 -0.133 0.000 1.192 296 Y HN 0.401 nan 8.280 nan 0.000 0.454 297 F N 2.142 122.080 119.950 -0.020 0.000 2.410 297 F HA 0.356 4.883 4.527 -0.000 0.000 0.334 297 F C 0.081 175.825 175.800 -0.093 0.000 1.134 297 F CA -0.365 57.584 58.000 -0.086 0.000 1.227 297 F CB 0.712 39.662 39.000 -0.083 0.000 1.194 297 F HN 0.022 nan 8.300 nan 0.000 0.571 298 V N 1.084 121.035 119.914 0.062 0.000 2.735 298 V HA 0.940 5.060 4.120 -0.000 0.000 0.310 298 V C -0.025 176.065 176.094 -0.006 0.000 1.061 298 V CA -0.633 61.662 62.300 -0.008 0.000 0.913 298 V CB 1.567 33.341 31.823 -0.081 0.000 1.005 298 V HN 0.986 nan 8.190 nan 0.000 0.428 299 G N 2.003 110.790 108.800 -0.022 0.000 2.442 299 G HA2 0.450 4.410 3.960 -0.000 0.000 0.296 299 G HA3 0.450 4.410 3.960 -0.000 0.000 0.296 299 G C -1.545 173.334 174.900 -0.034 0.000 1.564 299 G CA -0.624 44.460 45.100 -0.027 0.000 0.828 299 G HN 0.534 nan 8.290 nan 0.000 0.571 300 V N 2.083 121.977 119.914 -0.034 0.000 2.572 300 V HA 0.251 4.371 4.120 -0.000 0.000 0.291 300 V C 0.680 176.755 176.094 -0.031 0.000 1.039 300 V CA -0.458 61.823 62.300 -0.032 0.000 1.055 300 V CB 0.538 32.343 31.823 -0.030 0.000 0.969 300 V HN 0.918 nan 8.190 nan 0.000 0.482 301 N N 3.306 121.989 118.700 -0.029 0.000 2.448 301 N HA 0.149 4.889 4.740 -0.000 0.000 0.274 301 N C 1.255 176.749 175.510 -0.026 0.000 1.239 301 N CA -0.192 52.839 53.050 -0.031 0.000 0.982 301 N CB 0.329 38.798 38.487 -0.031 0.000 1.199 301 N HN 0.521 nan 8.380 nan 0.000 0.576 302 S N -2.118 113.566 115.700 -0.028 0.000 2.440 302 S HA -0.182 4.288 4.470 -0.000 0.000 0.240 302 S C 1.456 176.045 174.600 -0.018 0.000 1.014 302 S CA 0.781 58.967 58.200 -0.024 0.000 0.980 302 S CB -0.896 62.289 63.200 -0.025 0.000 0.775 302 S HN 0.800 nan 8.310 nan 0.000 0.499 303 A N 0.660 123.470 122.820 -0.016 0.000 2.251 303 A HA 0.590 4.909 4.320 -0.000 0.000 0.209 303 A C 1.589 179.167 177.584 -0.010 0.000 1.187 303 A CA 0.326 52.356 52.037 -0.011 0.000 0.823 303 A CB -1.064 17.931 19.000 -0.008 0.000 0.846 303 A HN 1.529 nan 8.150 nan 0.000 0.486 304 G N -0.154 108.638 108.800 -0.013 0.000 2.198 304 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.257 304 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.257 304 G C -0.166 174.727 174.900 -0.012 0.000 1.042 304 G CA 0.427 45.519 45.100 -0.014 0.000 0.791 304 G HN 0.395 nan 8.290 nan 0.000 0.502 305 K N -0.048 120.345 120.400 -0.011 0.000 2.259 305 K HA 0.598 4.918 4.320 -0.000 0.000 0.252 305 K C 0.281 176.873 176.600 -0.013 0.000 0.936 305 K CA -0.938 55.345 56.287 -0.005 0.000 0.810 305 K CB 2.530 35.034 32.500 0.007 0.000 1.143 305 K HN 0.083 nan 8.250 nan 0.000 0.427 306 V N 2.130 122.034 119.914 -0.017 0.000 2.521 306 V HA 0.300 4.419 4.120 -0.000 0.000 0.286 306 V C 0.400 176.489 176.094 -0.009 0.000 1.034 306 V CA -0.038 62.243 62.300 -0.031 0.000 1.045 306 V CB 0.562 32.343 31.823 -0.069 0.000 0.974 306 V HN 0.890 nan 8.190 nan 0.000 0.480 307 A N 6.312 129.121 122.820 -0.019 0.000 2.485 307 A HA 0.986 5.306 4.320 -0.000 0.000 0.292 307 A C -0.752 176.811 177.584 -0.035 0.000 1.147 307 A CA -0.762 51.264 52.037 -0.018 0.000 0.750 307 A CB 1.805 20.787 19.000 -0.031 0.000 1.331 307 A HN 0.964 nan 8.150 nan 0.000 0.419 308 I N -1.942 118.585 120.570 -0.072 0.000 2.730 308 I HA 0.893 5.063 4.170 -0.000 0.000 0.298 308 I C -0.538 175.416 176.117 -0.272 0.000 1.089 308 I CA -0.587 60.644 61.300 -0.116 0.000 1.041 308 I CB 2.154 40.124 38.000 -0.050 0.000 1.235 308 I HN 0.648 nan 8.210 nan 0.000 0.423 309 S N 2.798 118.321 115.700 -0.294 0.000 2.565 309 S HA 0.691 5.161 4.470 -0.000 0.000 0.269 309 S C 0.300 174.773 174.600 -0.211 0.000 1.153 309 S CA 0.017 58.020 58.200 -0.328 0.000 0.835 309 S CB 1.816 64.930 63.200 -0.144 0.000 1.122 309 S HN 1.052 nan 8.310 nan 0.000 0.462 310 A N 2.103 124.827 122.820 -0.161 0.000 2.209 310 A HA 0.321 4.640 4.320 -0.000 0.000 0.212 310 A C 0.648 178.428 177.584 0.327 0.000 1.158 310 A CA 0.826 52.949 52.037 0.144 0.000 0.742 310 A CB -0.221 18.867 19.000 0.146 0.000 0.790 310 A HN 0.618 nan 8.150 nan 0.000 0.472 311 K N -0.163 120.336 120.400 0.165 0.000 2.480 311 K HA 0.374 4.694 4.320 -0.000 0.000 0.258 311 K C -0.986 175.347 176.600 -0.445 0.000 0.990 311 K CA -0.802 55.424 56.287 -0.102 0.000 0.857 311 K CB 1.665 34.096 32.500 -0.115 0.000 1.384 311 K HN 0.245 nan 8.250 nan 0.000 0.446 312 E N 1.509 121.081 120.200 -1.046 0.000 2.502 312 E HA -0.062 4.288 4.350 -0.000 0.000 0.261 312 E C -0.084 176.319 176.600 -0.327 0.000 0.974 312 E CA 0.070 55.989 56.400 -0.801 0.000 0.936 312 E CB 0.300 29.577 29.700 -0.705 0.000 0.926 312 E HN 0.186 nan 8.360 nan 0.000 0.459 313 I N 4.040 124.496 120.570 -0.191 0.000 2.581 313 I HA 0.015 4.185 4.170 -0.000 0.000 0.285 313 I C 0.638 176.685 176.117 -0.116 0.000 1.129 313 I CA 0.821 62.050 61.300 -0.118 0.000 1.397 313 I CB -0.470 37.488 38.000 -0.070 0.000 1.399 313 I HN 0.467 nan 8.210 nan 0.000 0.537 314 K N 4.596 124.933 120.400 -0.105 0.000 2.283 314 K HA 0.342 4.662 4.320 -0.000 0.000 0.257 314 K C 0.717 177.277 176.600 -0.068 0.000 1.066 314 K CA -0.878 55.356 56.287 -0.089 0.000 0.891 314 K CB 1.513 33.952 32.500 -0.101 0.000 1.438 314 K HN 0.199 nan 8.250 nan 0.000 0.464 315 E N 1.519 121.684 120.200 -0.058 0.000 2.077 315 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 315 E C 0.744 177.316 176.600 -0.046 0.000 0.989 315 E CA 1.565 57.937 56.400 -0.046 0.000 0.800 315 E CB -0.042 29.633 29.700 -0.040 0.000 0.746 315 E HN 0.610 nan 8.360 nan 0.000 0.452 316 D N -0.484 119.885 120.400 -0.052 0.000 2.395 316 D HA -0.002 4.638 4.640 -0.000 0.000 0.226 316 D C -0.269 175.997 176.300 -0.057 0.000 1.146 316 D CA -0.128 53.843 54.000 -0.049 0.000 0.830 316 D CB -0.489 40.283 40.800 -0.046 0.000 0.958 316 D HN -0.092 nan 8.370 nan 0.000 0.501 317 N N 0.310 118.972 118.700 -0.065 0.000 2.793 317 N HA 0.173 4.913 4.740 -0.000 0.000 0.251 317 N C -0.049 175.417 175.510 -0.073 0.000 1.308 317 N CA -0.350 52.656 53.050 -0.074 0.000 0.781 317 N CB 0.580 39.010 38.487 -0.095 0.000 1.439 317 N HN -0.094 nan 8.380 nan 0.000 0.562 318 I N 1.106 121.640 120.570 -0.060 0.000 3.059 318 I HA 0.240 4.410 4.170 -0.000 0.000 0.270 318 I C 1.442 177.524 176.117 -0.058 0.000 1.238 318 I CA 0.700 61.969 61.300 -0.052 0.000 1.478 318 I CB -0.675 37.302 38.000 -0.038 0.000 1.097 318 I HN 0.706 nan 8.210 nan 0.000 0.455 319 G N 1.169 109.925 108.800 -0.074 0.000 2.806 319 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.236 319 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.236 319 G C -0.179 174.674 174.900 -0.078 0.000 1.387 319 G CA -0.384 44.657 45.100 -0.098 0.000 0.884 319 G HN 0.587 nan 8.290 nan 0.000 0.560 320 A N -0.283 122.469 122.820 -0.114 0.000 2.309 320 A HA 0.697 5.017 4.320 -0.000 0.000 0.298 320 A C 0.490 178.071 177.584 -0.004 0.000 1.165 320 A CA 0.567 52.568 52.037 -0.060 0.000 0.821 320 A CB 1.080 19.976 19.000 -0.173 0.000 1.102 320 A HN 1.027 nan 8.150 nan 0.000 0.500 321 Q N 1.680 121.518 119.800 0.064 0.000 2.304 321 Q HA 0.418 4.757 4.340 -0.000 0.000 0.260 321 Q C 0.018 176.114 176.000 0.161 0.000 0.965 321 Q CA -0.491 55.364 55.803 0.087 0.000 0.898 321 Q CB 0.694 29.479 28.738 0.079 0.000 1.196 321 Q HN 0.796 nan 8.270 nan 0.000 0.402 322 V N 2.579 122.594 119.914 0.169 0.000 2.881 322 V HA 0.164 4.284 4.120 -0.000 0.000 0.303 322 V C 0.409 176.666 176.094 0.271 0.000 1.070 322 V CA 0.062 62.523 62.300 0.269 0.000 1.074 322 V CB 0.795 32.809 31.823 0.317 0.000 1.012 322 V HN 0.971 nan 8.190 nan 0.000 0.482 323 L N 2.512 123.873 121.223 0.230 0.000 2.758 323 L HA 0.681 5.021 4.340 -0.000 0.000 0.234 323 L C 1.081 177.893 176.870 -0.096 0.000 1.049 323 L CA 0.777 55.686 54.840 0.114 0.000 0.908 323 L CB 0.494 42.592 42.059 0.066 0.000 1.362 323 L HN 0.977 nan 8.230 nan 0.000 0.499 324 G N -0.173 108.412 108.800 -0.359 0.000 2.600 324 G HA2 0.572 4.532 3.960 -0.000 0.000 0.293 324 G HA3 0.572 4.532 3.960 -0.000 0.000 0.293 324 G C -2.500 171.804 174.900 -0.995 0.000 1.408 324 G CA -0.337 44.218 45.100 -0.909 0.000 0.782 324 G HN -0.178 nan 8.290 nan 0.000 0.482 325 L N -0.876 119.710 121.223 -1.062 0.000 2.409 325 L HA 0.925 5.264 4.340 -0.000 0.000 0.262 325 L C -1.721 174.774 176.870 -0.625 0.000 0.992 325 L CA -0.815 53.688 54.840 -0.562 0.000 0.817 325 L CB 1.961 43.842 42.059 -0.296 0.000 1.350 325 L HN 0.453 nan 8.230 nan 0.000 0.411 326 F N 0.892 120.747 119.950 -0.158 0.000 2.576 326 F HA 0.808 5.334 4.527 -0.000 0.000 0.313 326 F C 0.108 175.839 175.800 -0.115 0.000 1.078 326 F CA -0.433 57.477 58.000 -0.149 0.000 0.921 326 F CB 2.512 41.401 39.000 -0.186 0.000 1.232 326 F HN 0.517 nan 8.300 nan 0.000 0.459 327 T N 0.354 114.957 114.554 0.081 0.000 2.896 327 T HA 0.812 5.161 4.350 -0.000 0.000 0.297 327 T C -1.814 172.901 174.700 0.025 0.000 1.108 327 T CA -0.806 61.312 62.100 0.030 0.000 1.004 327 T CB 1.994 70.903 68.868 0.068 0.000 1.159 327 T HN 0.629 nan 8.240 nan 0.000 0.499 328 L N 2.048 123.282 121.223 0.018 0.000 2.438 328 L HA 0.748 5.088 4.340 -0.000 0.000 0.270 328 L C -0.198 176.826 176.870 0.257 0.000 0.972 328 L CA -0.204 54.692 54.840 0.093 0.000 0.831 328 L CB 2.127 44.228 42.059 0.070 0.000 1.273 328 L HN 1.104 nan 8.230 nan 0.000 0.405 329 S N 1.220 117.111 115.700 0.318 0.000 2.690 329 S HA 0.474 4.943 4.470 -0.000 0.000 0.291 329 S C 1.089 176.053 174.600 0.607 0.000 1.138 329 S CA 0.147 58.603 58.200 0.427 0.000 1.013 329 S CB 1.294 64.671 63.200 0.295 0.000 1.053 329 S HN 0.862 nan 8.310 nan 0.000 0.539 330 T N -1.975 112.895 114.554 0.525 0.000 2.904 330 T HA 0.204 4.554 4.350 -0.000 0.000 0.267 330 T C 1.706 176.657 174.700 0.418 0.000 1.059 330 T CA 1.046 63.349 62.100 0.338 0.000 1.137 330 T CB -1.391 67.515 68.868 0.062 0.000 0.879 330 T HN 2.125 nan 8.240 nan 0.000 0.467 331 G N 1.988 111.032 108.800 0.407 0.000 2.155 331 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.257 331 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.257 331 G C 0.832 176.006 174.900 0.455 0.000 0.983 331 G CA 0.700 46.074 45.100 0.456 0.000 0.676 331 G HN 0.802 nan 8.290 nan 0.000 0.528 332 Q N -0.235 119.820 119.800 0.426 0.000 2.308 332 Q HA -0.156 4.184 4.340 -0.000 0.000 0.209 332 Q C 1.807 178.013 176.000 0.344 0.000 0.985 332 Q CA 1.574 57.665 55.803 0.480 0.000 0.881 332 Q CB -0.301 28.561 28.738 0.207 0.000 0.917 332 Q HN 0.641 nan 8.270 nan 0.000 0.443 333 D N 1.172 121.713 120.400 0.236 0.000 2.097 333 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 333 D C 1.528 177.900 176.300 0.120 0.000 0.984 333 D CA 1.580 55.675 54.000 0.157 0.000 0.826 333 D CB 0.101 40.977 40.800 0.127 0.000 0.973 333 D HN 0.252 nan 8.370 nan 0.000 0.460 334 S N -0.011 115.732 115.700 0.072 0.000 2.383 334 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 334 S C 1.688 176.190 174.600 -0.163 0.000 1.030 334 S CA 1.017 59.142 58.200 -0.124 0.000 1.002 334 S CB -0.650 62.355 63.200 -0.326 0.000 0.829 334 S HN 0.477 nan 8.310 nan 0.000 0.467 335 W N 2.612 123.892 121.300 -0.033 0.000 2.335 335 W HA -0.035 4.625 4.660 -0.000 0.000 0.311 335 W C 1.316 177.834 176.519 -0.002 0.000 1.213 335 W CA 0.161 57.496 57.345 -0.016 0.000 1.274 335 W CB -0.622 28.858 29.460 0.033 0.000 1.148 335 W HN 0.180 nan 8.180 nan 0.000 0.498 336 N N 0.000 118.847 118.700 0.244 0.000 1.763 336 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 336 N CA 0.000 53.136 53.050 0.144 0.000 0.885 336 N CB 0.000 38.552 38.487 0.109 0.000 1.341 336 N HN 0.000 nan 8.380 nan 0.000 0.667