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 3fe4_1_A DATA FIRST_RESID 32 DATA SEQUENCE EAHWPQHYPA cGGQRQSPIN LQRTKVRYNP SLKGLNMTGY ETQAGEFPMV DATA SEQUENCE NNGHTVQISL PSTMRMTVAD GTVYIAQQMH FHWGGXXXXI SGSEHTVDGI DATA SEQUENCE RHVIEIHIVH YNSKYKSYDI AQDAPDGLAV LAAFVEVKNY PENTYYSNFI DATA SEQUENCE SHLANIKYPG QRTTLTGLDV QDMLPRNLQH YYTYHGSLTT PPcTENVHWF DATA SEQUENCE VLADFVKLSR TQVWKLENSL LDHRNKTIHN DYRRTQPLNH RVVESNFP 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.137 176.600 -0.772 0.000 1.382 32 E CA 0.000 55.626 56.400 -1.290 0.000 0.976 32 E CB 0.000 29.121 29.700 -0.965 0.000 0.812 33 A N 0.318 122.919 122.820 -0.365 0.000 2.019 33 A HA -0.138 4.182 4.320 0.000 0.000 0.219 33 A C 2.025 179.561 177.584 -0.079 0.000 1.164 33 A CA 2.221 54.149 52.037 -0.182 0.000 0.644 33 A CB -1.250 17.681 19.000 -0.115 0.000 0.805 33 A HN 0.558 nan 8.150 nan 0.000 0.449 34 H N -4.049 115.002 119.070 -0.032 0.000 2.548 34 H HA -0.003 4.553 4.556 0.000 0.000 0.268 34 H C 1.619 177.097 175.328 0.250 0.000 0.975 34 H CA 0.872 56.974 56.048 0.089 0.000 1.195 34 H CB -0.572 29.263 29.762 0.123 0.000 1.397 34 H HN 0.678 nan 8.280 nan 0.000 0.572 35 W N 1.049 122.403 121.300 0.090 0.000 2.321 35 W HA -0.066 4.594 4.660 0.000 0.000 0.306 35 W C -0.862 175.775 176.519 0.197 0.000 1.217 35 W CA 1.809 59.262 57.345 0.180 0.000 1.257 35 W CB -1.712 27.809 29.460 0.100 0.000 1.145 35 W HN 0.463 nan 8.180 nan 0.000 0.509 36 P HA -0.170 nan 4.420 nan 0.000 0.226 36 P C 1.580 178.927 177.300 0.077 0.000 1.153 36 P CA 1.600 64.816 63.100 0.192 0.000 0.777 36 P CB -0.213 31.564 31.700 0.128 0.000 0.794 37 Q N -0.689 119.105 119.800 -0.009 0.000 2.030 37 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 37 Q C 1.497 177.301 176.000 -0.326 0.000 0.986 37 Q CA 1.595 57.258 55.803 -0.234 0.000 0.843 37 Q CB -0.158 28.318 28.738 -0.438 0.000 0.904 37 Q HN 0.374 nan 8.270 nan 0.000 0.420 38 H N -2.383 116.662 119.070 -0.042 0.000 2.639 38 H HA 0.102 4.658 4.556 0.000 0.000 0.267 38 H C -0.231 174.846 175.328 -0.418 0.000 0.958 38 H CA 0.276 56.157 56.048 -0.278 0.000 1.221 38 H CB 0.446 29.937 29.762 -0.452 0.000 1.446 38 H HN 0.179 nan 8.280 nan 0.000 0.512 39 Y N 1.763 122.131 120.300 0.113 0.000 2.712 39 Y HA 0.261 4.811 4.550 0.000 0.000 0.328 39 Y C -1.691 174.245 175.900 0.060 0.000 0.995 39 Y CA -2.606 55.528 58.100 0.056 0.000 1.283 39 Y CB 1.246 39.704 38.460 -0.002 0.000 1.092 39 Y HN -0.008 nan 8.280 nan 0.000 0.519 40 P HA -0.192 nan 4.420 nan 0.000 0.220 40 P C 1.406 178.778 177.300 0.120 0.000 1.148 40 P CA 1.538 64.704 63.100 0.111 0.000 0.803 40 P CB 0.336 32.076 31.700 0.067 0.000 0.782 41 A N -0.578 122.317 122.820 0.125 0.000 2.019 41 A HA -0.179 4.141 4.320 0.000 0.000 0.219 41 A C 2.289 179.952 177.584 0.132 0.000 1.164 41 A CA 1.471 53.573 52.037 0.108 0.000 0.644 41 A CB -1.818 17.234 19.000 0.087 0.000 0.805 41 A HN 0.241 nan 8.150 nan 0.000 0.449 42 c N -1.006 117.699 118.600 0.175 0.000 2.419 42 c HA 0.055 4.625 4.570 0.000 0.000 0.283 42 c C 2.514 176.718 174.090 0.190 0.000 1.373 42 c CA 0.454 56.919 56.329 0.226 0.000 1.781 42 c CB -1.470 41.254 42.510 0.356 0.000 1.886 42 c HN 0.700 nan 8.230 nan 0.000 0.520 43 G N 0.026 108.914 108.800 0.147 0.000 3.181 43 G HA2 0.400 4.360 3.960 0.000 0.000 0.219 43 G HA3 0.400 4.360 3.960 0.000 0.000 0.219 43 G C 0.804 175.757 174.900 0.088 0.000 1.182 43 G CA 0.584 45.747 45.100 0.105 0.000 0.791 43 G HN 0.594 nan 8.290 nan 0.000 0.537 44 G N -0.839 108.020 108.800 0.098 0.000 2.653 44 G HA2 0.316 4.276 3.960 0.000 0.000 0.265 44 G HA3 0.316 4.276 3.960 0.000 0.000 0.265 44 G C 0.719 175.673 174.900 0.090 0.000 1.237 44 G CA -0.315 44.839 45.100 0.089 0.000 0.946 44 G HN 0.165 nan 8.290 nan 0.000 0.522 45 Q N -0.756 119.099 119.800 0.092 0.000 2.392 45 Q HA 0.069 4.409 4.340 0.000 0.000 0.203 45 Q C 0.986 177.056 176.000 0.118 0.000 0.917 45 Q CA 0.455 56.320 55.803 0.102 0.000 0.939 45 Q CB 0.763 29.571 28.738 0.116 0.000 1.063 45 Q HN 0.464 nan 8.270 nan 0.000 0.516 46 R N 0.907 121.485 120.500 0.130 0.000 2.989 46 R HA 0.242 4.582 4.340 0.000 0.000 0.340 46 R C -0.274 176.143 176.300 0.195 0.000 1.205 46 R CA -0.149 56.052 56.100 0.170 0.000 1.235 46 R CB 0.772 31.173 30.300 0.167 0.000 1.394 46 R HN 0.040 nan 8.270 nan 0.000 0.598 47 Q N 0.527 120.426 119.800 0.166 0.000 2.260 47 Q HA 0.391 4.731 4.340 0.000 0.000 0.238 47 Q C -0.100 176.005 176.000 0.175 0.000 0.948 47 Q CA 0.017 55.920 55.803 0.166 0.000 0.895 47 Q CB 2.120 30.935 28.738 0.128 0.000 1.218 47 Q HN 0.125 nan 8.270 nan 0.000 0.470 48 S N 1.718 117.513 115.700 0.159 0.000 2.638 48 S HA 0.671 5.141 4.470 0.000 0.000 0.302 48 S C -2.349 172.220 174.600 -0.051 0.000 1.096 48 S CA -1.163 57.061 58.200 0.040 0.000 0.953 48 S CB 1.903 65.120 63.200 0.028 0.000 1.107 48 S HN 0.440 nan 8.310 nan 0.000 0.503 49 P HA 0.532 nan 4.420 nan 0.000 0.282 49 P C -0.844 176.256 177.300 -0.334 0.000 1.287 49 P CA -0.607 62.127 63.100 -0.609 0.000 0.792 49 P CB 0.364 31.537 31.700 -0.880 0.000 1.163 50 I N -3.880 116.503 120.570 -0.310 0.000 3.042 50 I HA 0.604 4.774 4.170 0.000 0.000 0.310 50 I C -0.773 175.268 176.117 -0.125 0.000 1.117 50 I CA -1.361 59.810 61.300 -0.216 0.000 1.003 50 I CB 2.141 39.911 38.000 -0.383 0.000 1.228 50 I HN 0.046 nan 8.210 nan 0.000 0.443 51 N N 2.832 121.451 118.700 -0.135 0.000 2.444 51 N HA 0.426 5.166 4.740 0.000 0.000 0.271 51 N C -1.355 174.069 175.510 -0.144 0.000 1.069 51 N CA -0.274 52.711 53.050 -0.108 0.000 0.965 51 N CB 0.902 39.327 38.487 -0.104 0.000 1.092 51 N HN 0.604 nan 8.380 nan 0.000 0.476 52 L N 3.336 124.477 121.223 -0.136 0.000 2.295 52 L HA 0.264 4.604 4.340 0.000 0.000 0.288 52 L C 0.287 177.052 176.870 -0.176 0.000 1.079 52 L CA 0.045 54.759 54.840 -0.211 0.000 0.830 52 L CB 0.771 42.654 42.059 -0.292 0.000 1.200 52 L HN 0.465 nan 8.230 nan 0.000 0.438 53 Q N 3.852 123.562 119.800 -0.150 0.000 2.349 53 Q HA 0.239 4.579 4.340 0.000 0.000 0.254 53 Q C 0.747 176.687 176.000 -0.099 0.000 0.980 53 Q CA -0.321 55.419 55.803 -0.105 0.000 0.924 53 Q CB 1.210 29.900 28.738 -0.081 0.000 1.209 53 Q HN 0.488 nan 8.270 nan 0.000 0.445 54 R N 0.541 120.996 120.500 -0.075 0.000 2.189 54 R HA -0.110 4.230 4.340 0.000 0.000 0.223 54 R C 2.153 178.454 176.300 0.001 0.000 1.092 54 R CA 1.803 57.886 56.100 -0.028 0.000 0.989 54 R CB -0.038 30.289 30.300 0.046 0.000 0.876 54 R HN 0.703 nan 8.270 nan 0.000 0.457 55 T N -2.068 112.480 114.554 -0.010 0.000 2.995 55 T HA -0.045 4.305 4.350 0.000 0.000 0.269 55 T C 1.649 176.342 174.700 -0.011 0.000 1.091 55 T CA 0.717 62.814 62.100 -0.006 0.000 1.128 55 T CB 0.133 68.996 68.868 -0.009 0.000 0.891 55 T HN -0.026 nan 8.240 nan 0.000 0.492 56 K N 0.665 121.051 120.400 -0.024 0.000 2.404 56 K HA 0.417 4.737 4.320 0.000 0.000 0.194 56 K C 0.645 177.235 176.600 -0.017 0.000 1.023 56 K CA -0.180 56.092 56.287 -0.025 0.000 1.094 56 K CB -0.092 32.383 32.500 -0.041 0.000 0.841 56 K HN 0.463 nan 8.250 nan 0.000 0.523 57 V N 2.238 122.147 119.914 -0.009 0.000 2.555 57 V HA 0.228 4.348 4.120 0.000 0.000 0.286 57 V C 0.547 176.655 176.094 0.024 0.000 1.044 57 V CA -0.486 61.826 62.300 0.020 0.000 1.026 57 V CB 0.954 32.822 31.823 0.075 0.000 0.981 57 V HN 0.307 nan 8.190 nan 0.000 0.480 58 R N 3.728 124.248 120.500 0.032 0.000 2.229 58 R HA 0.263 4.603 4.340 0.000 0.000 0.328 58 R C -0.866 175.458 176.300 0.040 0.000 1.009 58 R CA -0.682 55.438 56.100 0.033 0.000 0.864 58 R CB 0.532 30.846 30.300 0.023 0.000 1.085 58 R HN 0.691 nan 8.270 nan 0.000 0.453 59 Y N 4.961 125.199 120.300 -0.103 0.000 2.537 59 Y HA 0.091 4.641 4.550 0.000 0.000 0.339 59 Y C -0.778 175.075 175.900 -0.078 0.000 1.066 59 Y CA -0.400 57.614 58.100 -0.143 0.000 1.357 59 Y CB 0.367 38.740 38.460 -0.145 0.000 1.175 59 Y HN 0.545 nan 8.280 nan 0.000 0.525 60 N N 9.359 127.822 118.700 -0.395 0.000 2.621 60 N HA 0.280 5.020 4.740 0.000 0.000 0.237 60 N C -2.182 172.969 175.510 -0.599 0.000 0.997 60 N CA -2.498 50.297 53.050 -0.425 0.000 0.918 60 N CB 1.283 39.684 38.487 -0.143 0.000 1.122 60 N HN 0.388 nan 8.380 nan 0.000 0.510 61 P HA -0.122 nan 4.420 nan 0.000 0.223 61 P C 0.892 178.093 177.300 -0.165 0.000 1.144 61 P CA 0.902 63.696 63.100 -0.511 0.000 0.783 61 P CB 0.211 31.685 31.700 -0.378 0.000 0.771 62 S N -1.275 114.345 115.700 -0.134 0.000 2.562 62 S HA 0.034 4.504 4.470 0.000 0.000 0.221 62 S C 0.900 175.511 174.600 0.019 0.000 0.975 62 S CA -0.208 57.971 58.200 -0.035 0.000 0.918 62 S CB -1.053 62.134 63.200 -0.022 0.000 0.772 62 S HN 0.047 nan 8.310 nan 0.000 0.531 63 L N 2.043 123.276 121.223 0.018 0.000 2.319 63 L HA 0.392 4.732 4.340 0.000 0.000 0.280 63 L C 0.733 177.665 176.870 0.104 0.000 1.099 63 L CA -0.356 54.547 54.840 0.106 0.000 0.828 63 L CB 0.810 42.941 42.059 0.120 0.000 1.150 63 L HN 0.164 nan 8.230 nan 0.000 0.442 64 K N 1.809 122.297 120.400 0.147 0.000 2.522 64 K HA 0.525 4.845 4.320 0.000 0.000 0.258 64 K C 0.408 177.129 176.600 0.201 0.000 0.981 64 K CA -0.631 55.733 56.287 0.129 0.000 1.491 64 K CB 0.181 32.734 32.500 0.089 0.000 2.722 64 K HN 0.636 nan 8.250 nan 0.000 0.934 65 G N 0.364 109.250 108.800 0.144 0.000 2.528 65 G HA2 0.283 4.243 3.960 0.000 0.000 0.289 65 G HA3 0.283 4.243 3.960 0.000 0.000 0.289 65 G C 0.644 175.580 174.900 0.059 0.000 1.192 65 G CA -0.510 44.674 45.100 0.141 0.000 0.921 65 G HN 0.329 nan 8.290 nan 0.000 0.512 66 L N -0.427 120.750 121.223 -0.077 0.000 2.376 66 L HA 0.024 4.364 4.340 0.000 0.000 0.219 66 L C 0.681 177.402 176.870 -0.248 0.000 1.133 66 L CA 0.361 54.995 54.840 -0.344 0.000 0.816 66 L CB -0.688 41.073 42.059 -0.496 0.000 0.933 66 L HN 0.674 nan 8.230 nan 0.000 0.449 67 N N 0.275 118.893 118.700 -0.137 0.000 2.671 67 N HA -0.201 4.540 4.740 0.000 0.000 0.261 67 N C -0.333 175.123 175.510 -0.089 0.000 1.053 67 N CA 0.228 53.224 53.050 -0.090 0.000 0.732 67 N CB -0.906 37.544 38.487 -0.062 0.000 0.887 67 N HN 0.311 nan 8.380 nan 0.000 0.546 68 M N 0.944 120.478 119.600 -0.110 0.000 2.180 68 M HA 0.244 4.724 4.480 0.000 0.000 0.358 68 M C 0.532 176.895 176.300 0.104 0.000 1.233 68 M CA 0.019 55.291 55.300 -0.046 0.000 1.114 68 M CB 1.094 33.487 32.600 -0.346 0.000 1.594 68 M HN 0.295 nan 8.290 nan 0.000 0.467 69 T N -0.893 113.805 114.554 0.240 0.000 2.886 69 T HA 0.695 5.045 4.350 0.000 0.000 0.292 69 T C 0.546 175.312 174.700 0.111 0.000 1.012 69 T CA -0.105 62.080 62.100 0.141 0.000 0.982 69 T CB 1.843 70.737 68.868 0.044 0.000 1.018 69 T HN 0.993 nan 8.240 nan 0.000 0.451 70 G N 1.074 109.910 108.800 0.060 0.000 2.141 70 G HA2 -0.265 3.695 3.960 0.000 0.000 0.242 70 G HA3 -0.265 3.695 3.960 0.000 0.000 0.242 70 G C 0.195 175.034 174.900 -0.101 0.000 0.982 70 G CA 0.329 45.397 45.100 -0.053 0.000 0.662 70 G HN 0.812 nan 8.290 nan 0.000 0.527 71 Y N 1.437 121.719 120.300 -0.030 0.000 2.466 71 Y HA 0.235 4.786 4.550 0.000 0.000 0.272 71 Y C 1.795 177.657 175.900 -0.063 0.000 1.169 71 Y CA 0.370 58.443 58.100 -0.045 0.000 1.285 71 Y CB 0.248 38.666 38.460 -0.070 0.000 1.078 71 Y HN 0.562 nan 8.280 nan 0.000 0.523 72 E N 0.123 120.373 120.200 0.084 0.000 2.435 72 E HA -0.026 4.324 4.350 0.000 0.000 0.254 72 E C 0.067 176.672 176.600 0.009 0.000 1.289 72 E CA -0.129 56.285 56.400 0.024 0.000 0.983 72 E CB 0.149 29.860 29.700 0.019 0.000 1.010 72 E HN -0.040 nan 8.360 nan 0.000 0.509 73 T N 0.695 115.250 114.554 0.002 0.000 2.908 73 T HA 0.072 4.422 4.350 0.000 0.000 0.301 73 T C -0.326 174.395 174.700 0.036 0.000 1.019 73 T CA 0.245 62.352 62.100 0.010 0.000 1.152 73 T CB -0.161 68.727 68.868 0.034 0.000 0.966 73 T HN 0.450 nan 8.240 nan 0.000 0.540 74 Q N 2.514 122.349 119.800 0.059 0.000 2.522 74 Q HA 0.684 5.024 4.340 0.000 0.000 0.285 74 Q C -1.300 174.795 176.000 0.158 0.000 0.982 74 Q CA -1.308 54.556 55.803 0.102 0.000 0.805 74 Q CB 1.344 30.159 28.738 0.129 0.000 1.457 74 Q HN 0.636 nan 8.270 nan 0.000 0.394 75 A N 0.492 123.387 122.820 0.126 0.000 2.259 75 A HA 0.947 5.267 4.320 0.000 0.000 0.278 75 A C 0.549 178.221 177.584 0.147 0.000 1.107 75 A CA 0.510 52.627 52.037 0.134 0.000 0.828 75 A CB 0.321 19.362 19.000 0.069 0.000 1.111 75 A HN 1.582 nan 8.150 nan 0.000 0.498 76 G N -1.568 107.287 108.800 0.091 0.000 2.361 76 G HA2 0.409 4.369 3.960 0.000 0.000 0.331 76 G HA3 0.409 4.369 3.960 0.000 0.000 0.331 76 G C -1.182 173.634 174.900 -0.140 0.000 1.324 76 G CA -0.308 44.740 45.100 -0.086 0.000 0.984 76 G HN 1.031 nan 8.290 nan 0.000 0.586 77 E N -0.598 119.397 120.200 -0.341 0.000 2.156 77 E HA 0.641 4.991 4.350 0.000 0.000 0.279 77 E C -1.147 175.153 176.600 -0.500 0.000 0.965 77 E CA -0.572 55.681 56.400 -0.246 0.000 0.789 77 E CB 1.638 31.241 29.700 -0.162 0.000 1.098 77 E HN 0.549 nan 8.360 nan 0.000 0.397 78 F N 2.464 122.397 119.950 -0.028 0.000 2.564 78 F HA 0.356 4.883 4.527 0.000 0.000 0.368 78 F C -2.401 173.394 175.800 -0.009 0.000 1.127 78 F CA -2.728 55.258 58.000 -0.024 0.000 1.170 78 F CB 1.687 40.670 39.000 -0.027 0.000 1.397 78 F HN 0.298 nan 8.300 nan 0.000 0.493 79 P HA 0.063 nan 4.420 nan 0.000 0.265 79 P C -0.469 176.911 177.300 0.134 0.000 1.193 79 P CA 0.069 63.221 63.100 0.085 0.000 0.765 79 P CB 0.700 32.426 31.700 0.045 0.000 0.823 80 M N 4.186 123.866 119.600 0.133 0.000 2.263 80 M HA 0.550 5.030 4.480 0.000 0.000 0.295 80 M C -1.908 174.482 176.300 0.150 0.000 1.028 80 M CA -0.871 54.539 55.300 0.183 0.000 0.921 80 M CB 1.818 34.545 32.600 0.211 0.000 1.601 80 M HN 0.135 nan 8.290 nan 0.000 0.440 81 V N 4.727 124.738 119.914 0.163 0.000 2.789 81 V HA 0.556 4.676 4.120 0.000 0.000 0.311 81 V C -1.380 174.801 176.094 0.145 0.000 1.073 81 V CA -0.642 61.738 62.300 0.132 0.000 0.921 81 V CB 2.308 34.200 31.823 0.114 0.000 1.009 81 V HN 0.951 nan 8.190 nan 0.000 0.426 82 N N 4.324 123.091 118.700 0.112 0.000 2.437 82 N HA 0.228 4.968 4.740 0.000 0.000 0.243 82 N C 0.320 175.875 175.510 0.075 0.000 1.041 82 N CA -0.175 52.931 53.050 0.094 0.000 0.940 82 N CB 0.869 39.388 38.487 0.052 0.000 1.133 82 N HN 0.820 nan 8.380 nan 0.000 0.506 83 N N 3.193 121.947 118.700 0.090 0.000 2.322 83 N HA 0.147 4.887 4.740 0.000 0.000 0.194 83 N C 1.086 176.604 175.510 0.012 0.000 1.126 83 N CA 0.405 53.525 53.050 0.118 0.000 0.845 83 N CB 0.025 38.623 38.487 0.186 0.000 0.976 83 N HN 0.656 nan 8.380 nan 0.000 0.475 84 G N -0.166 108.497 108.800 -0.228 0.000 2.258 84 G HA2 -0.328 3.632 3.960 0.000 0.000 0.233 84 G HA3 -0.328 3.632 3.960 0.000 0.000 0.233 84 G C 0.652 175.135 174.900 -0.695 0.000 1.006 84 G CA 0.533 45.199 45.100 -0.724 0.000 0.620 84 G HN 0.605 nan 8.290 nan 0.000 0.511 85 H N -0.936 118.099 119.070 -0.059 0.000 3.091 85 H HA 0.541 5.097 4.556 0.000 0.000 0.249 85 H C 1.049 176.283 175.328 -0.157 0.000 0.985 85 H CA 0.940 56.938 56.048 -0.083 0.000 1.177 85 H CB 1.052 30.787 29.762 -0.044 0.000 1.456 85 H HN 0.486 nan 8.280 nan 0.000 0.467 86 T N -0.430 114.145 114.554 0.034 0.000 2.711 86 T HA 0.399 4.749 4.350 0.000 0.000 0.302 86 T C -1.615 173.235 174.700 0.251 0.000 1.373 86 T CA -0.590 61.527 62.100 0.028 0.000 1.000 86 T CB 1.203 70.048 68.868 -0.039 0.000 1.483 86 T HN -0.029 nan 8.240 nan 0.000 0.499 87 V N 2.522 122.718 119.914 0.470 0.000 2.439 87 V HA 0.685 4.805 4.120 0.000 0.000 0.282 87 V C -0.416 175.970 176.094 0.486 0.000 1.039 87 V CA -0.156 62.416 62.300 0.453 0.000 0.913 87 V CB 1.136 33.252 31.823 0.488 0.000 0.983 87 V HN 0.894 nan 8.190 nan 0.000 0.460 88 Q N 5.831 125.835 119.800 0.341 0.000 2.340 88 Q HA 0.580 4.920 4.340 0.000 0.000 0.268 88 Q C -1.520 174.628 176.000 0.247 0.000 1.031 88 Q CA -0.736 55.235 55.803 0.280 0.000 0.804 88 Q CB 1.993 30.837 28.738 0.177 0.000 1.286 88 Q HN 0.841 nan 8.270 nan 0.000 0.448 89 I N 2.644 123.340 120.570 0.211 0.000 2.355 89 I HA 0.250 4.420 4.170 0.000 0.000 0.288 89 I C -0.253 175.933 176.117 0.116 0.000 0.999 89 I CA -0.549 60.860 61.300 0.181 0.000 1.163 89 I CB 1.985 40.075 38.000 0.150 0.000 1.316 89 I HN 0.526 nan 8.210 nan 0.000 0.454 90 S N 6.992 122.754 115.700 0.103 0.000 2.548 90 S HA 0.517 4.987 4.470 0.000 0.000 0.277 90 S C -0.155 174.479 174.600 0.057 0.000 1.315 90 S CA -0.406 57.816 58.200 0.037 0.000 1.050 90 S CB 0.612 63.813 63.200 0.003 0.000 0.918 90 S HN 0.336 nan 8.310 nan 0.000 0.497 91 L N 4.194 125.413 121.223 -0.007 0.000 2.333 91 L HA 0.578 4.918 4.340 0.000 0.000 0.269 91 L C -2.106 174.705 176.870 -0.098 0.000 1.010 91 L CA -2.316 52.526 54.840 0.004 0.000 0.818 91 L CB 1.721 43.760 42.059 -0.033 0.000 1.306 91 L HN 0.404 nan 8.230 nan 0.000 0.430 92 P HA 0.112 nan 4.420 nan 0.000 0.279 92 P C 0.140 177.357 177.300 -0.138 0.000 1.252 92 P CA -0.524 62.480 63.100 -0.160 0.000 0.811 92 P CB 1.341 32.917 31.700 -0.206 0.000 1.035 93 S N -1.027 114.610 115.700 -0.104 0.000 2.607 93 S HA -0.069 4.401 4.470 0.000 0.000 0.224 93 S C 1.233 175.763 174.600 -0.116 0.000 0.969 93 S CA 0.884 59.029 58.200 -0.091 0.000 0.927 93 S CB -1.475 61.707 63.200 -0.029 0.000 0.772 93 S HN 0.615 nan 8.310 nan 0.000 0.533 94 T N -0.594 113.883 114.554 -0.129 0.000 3.148 94 T HA 0.322 4.672 4.350 0.000 0.000 0.253 94 T C 0.542 175.121 174.700 -0.202 0.000 1.134 94 T CA -0.123 61.898 62.100 -0.131 0.000 1.051 94 T CB -0.546 68.260 68.868 -0.103 0.000 0.959 94 T HN 0.371 nan 8.240 nan 0.000 0.525 95 M N 2.670 122.088 119.600 -0.303 0.000 2.108 95 M HA 0.425 4.905 4.480 0.000 0.000 0.347 95 M C -0.202 175.872 176.300 -0.376 0.000 1.326 95 M CA -0.088 54.848 55.300 -0.607 0.000 1.126 95 M CB 0.625 32.687 32.600 -0.896 0.000 1.606 95 M HN 0.117 nan 8.290 nan 0.000 0.462 96 R N 3.967 124.367 120.500 -0.167 0.000 2.668 96 R HA 0.768 5.108 4.340 0.000 0.000 0.272 96 R C -1.078 175.342 176.300 0.199 0.000 1.019 96 R CA -0.903 55.237 56.100 0.067 0.000 0.894 96 R CB 2.473 32.761 30.300 -0.020 0.000 1.228 96 R HN 0.775 nan 8.270 nan 0.000 0.460 97 M N -0.488 119.179 119.600 0.112 0.000 2.591 97 M HA 0.622 5.102 4.480 0.000 0.000 0.306 97 M C -1.326 174.932 176.300 -0.070 0.000 1.190 97 M CA -0.450 54.824 55.300 -0.044 0.000 0.889 97 M CB 2.811 35.249 32.600 -0.269 0.000 1.728 97 M HN 0.392 nan 8.290 nan 0.000 0.458 98 T N 2.945 117.438 114.554 -0.101 0.000 2.812 98 T HA 0.568 4.918 4.350 0.000 0.000 0.282 98 T C 0.039 174.693 174.700 -0.077 0.000 0.990 98 T CA -0.723 61.343 62.100 -0.057 0.000 0.960 98 T CB 1.534 70.378 68.868 -0.040 0.000 0.948 98 T HN 0.688 nan 8.240 nan 0.000 0.438 99 V N 1.314 121.228 119.914 -0.000 0.000 3.369 99 V HA 0.821 4.941 4.120 0.000 0.000 0.309 99 V C 1.682 177.840 176.094 0.106 0.000 1.069 99 V CA -0.020 62.307 62.300 0.045 0.000 1.042 99 V CB 0.093 32.051 31.823 0.224 0.000 1.192 99 V HN 0.885 nan 8.190 nan 0.000 0.447 100 A N 1.195 124.119 122.820 0.174 0.000 1.892 100 A HA -0.222 4.098 4.320 0.000 0.000 0.218 100 A C 1.659 179.311 177.584 0.115 0.000 1.188 100 A CA 2.293 54.419 52.037 0.149 0.000 0.631 100 A CB -1.144 17.967 19.000 0.185 0.000 0.822 100 A HN 1.210 nan 8.150 nan 0.000 0.447 101 D N -2.097 118.385 120.400 0.137 0.000 2.363 101 D HA 0.266 4.906 4.640 0.000 0.000 0.226 101 D C 1.143 177.479 176.300 0.059 0.000 1.020 101 D CA 1.119 55.176 54.000 0.095 0.000 0.892 101 D CB -0.563 40.300 40.800 0.106 0.000 0.900 101 D HN 0.933 nan 8.370 nan 0.000 0.531 102 G N -0.595 108.238 108.800 0.053 0.000 2.195 102 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 102 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 102 G C 0.440 175.331 174.900 -0.015 0.000 0.984 102 G CA 0.199 45.307 45.100 0.014 0.000 0.633 102 G HN 0.458 nan 8.290 nan 0.000 0.525 103 T N 1.289 115.843 114.554 -0.001 0.000 2.902 103 T HA 0.414 4.764 4.350 0.000 0.000 0.301 103 T C 0.512 175.126 174.700 -0.144 0.000 1.012 103 T CA 0.314 62.355 62.100 -0.098 0.000 1.151 103 T CB 2.104 70.923 68.868 -0.081 0.000 0.946 103 T HN 0.495 nan 8.240 nan 0.000 0.542 104 V N 4.494 124.263 119.914 -0.241 0.000 2.394 104 V HA 0.360 4.480 4.120 0.000 0.000 0.282 104 V C -0.747 175.136 176.094 -0.353 0.000 1.031 104 V CA -0.772 61.408 62.300 -0.201 0.000 0.881 104 V CB 0.645 32.383 31.823 -0.143 0.000 0.982 104 V HN 0.776 nan 8.190 nan 0.000 0.451 105 Y N 4.438 124.674 120.300 -0.106 0.000 2.352 105 Y HA 0.593 5.143 4.550 0.000 0.000 0.339 105 Y C 0.245 176.113 175.900 -0.054 0.000 0.992 105 Y CA -0.562 57.480 58.100 -0.096 0.000 1.100 105 Y CB 1.729 40.113 38.460 -0.127 0.000 1.192 105 Y HN 0.458 nan 8.280 nan 0.000 0.458 106 I N 3.560 124.081 120.570 -0.083 0.000 2.331 106 I HA 0.426 4.596 4.170 0.000 0.000 0.292 106 I C 0.184 176.217 176.117 -0.139 0.000 0.998 106 I CA -0.818 60.347 61.300 -0.224 0.000 1.267 106 I CB 1.177 38.810 38.000 -0.612 0.000 1.386 106 I HN 0.688 nan 8.210 nan 0.000 0.476 107 A N 5.019 127.739 122.820 -0.167 0.000 2.511 107 A HA 0.113 4.433 4.320 0.000 0.000 0.242 107 A C 0.590 178.029 177.584 -0.241 0.000 1.069 107 A CA 0.121 51.889 52.037 -0.450 0.000 0.763 107 A CB 0.792 19.533 19.000 -0.431 0.000 1.001 107 A HN 0.797 nan 8.150 nan 0.000 0.498 108 Q N 0.318 119.971 119.800 -0.245 0.000 2.619 108 Q HA 0.230 4.570 4.340 0.000 0.000 0.230 108 Q C -0.091 175.782 176.000 -0.211 0.000 0.871 108 Q CA 1.505 57.178 55.803 -0.218 0.000 0.934 108 Q CB 0.364 28.848 28.738 -0.423 0.000 1.183 108 Q HN 0.931 nan 8.270 nan 0.000 0.631 109 Q N -0.677 119.008 119.800 -0.191 0.000 2.527 109 Q HA 0.471 4.811 4.340 0.000 0.000 0.280 109 Q C -1.453 174.505 176.000 -0.070 0.000 0.977 109 Q CA -0.570 55.180 55.803 -0.088 0.000 0.837 109 Q CB 1.334 30.040 28.738 -0.054 0.000 1.454 109 Q HN 0.188 nan 8.270 nan 0.000 0.387 110 M N 2.881 122.449 119.600 -0.053 0.000 2.393 110 M HA 0.657 5.137 4.480 0.000 0.000 0.316 110 M C -1.596 174.614 176.300 -0.150 0.000 1.087 110 M CA -0.297 54.892 55.300 -0.185 0.000 0.937 110 M CB 1.631 34.086 32.600 -0.241 0.000 1.668 110 M HN 1.000 nan 8.290 nan 0.000 0.438 111 H N 1.652 120.512 119.070 -0.350 0.000 2.933 111 H HA 0.598 5.154 4.556 0.000 0.000 0.310 111 H C -2.154 172.808 175.328 -0.610 0.000 1.351 111 H CA -0.793 55.078 56.048 -0.295 0.000 1.137 111 H CB 1.242 30.968 29.762 -0.059 0.000 1.853 111 H HN 0.633 nan 8.280 nan 0.000 0.539 112 F N 0.238 120.278 119.950 0.149 0.000 2.565 112 F HA 0.380 4.907 4.527 0.000 0.000 0.313 112 F C -0.092 175.628 175.800 -0.134 0.000 1.091 112 F CA -0.726 57.352 58.000 0.131 0.000 0.915 112 F CB 2.089 41.369 39.000 0.467 0.000 1.208 112 F HN 0.397 nan 8.300 nan 0.000 0.453 113 H N 1.587 120.817 119.070 0.266 0.000 2.481 113 H HA 0.329 4.885 4.556 0.000 0.000 0.333 113 H C -1.235 174.251 175.328 0.264 0.000 1.066 113 H CA -0.758 55.351 56.048 0.102 0.000 1.209 113 H CB 1.686 31.477 29.762 0.049 0.000 1.445 113 H HN 0.829 nan 8.280 nan 0.000 0.488 114 W N 2.130 123.598 121.300 0.281 0.000 3.047 114 W HA 0.662 5.322 4.660 0.000 0.000 0.341 114 W C -0.296 176.337 176.519 0.191 0.000 1.225 114 W CA -1.065 56.408 57.345 0.214 0.000 1.150 114 W CB 0.419 29.967 29.460 0.147 0.000 1.470 114 W HN 0.579 nan 8.180 nan 0.000 0.578 115 G N -0.098 108.988 108.800 0.476 0.000 2.887 115 G HA2 0.604 4.564 3.960 0.000 0.000 0.210 115 G HA3 0.604 4.564 3.960 0.000 0.000 0.210 115 G C 0.542 175.654 174.900 0.353 0.000 1.964 115 G CA 0.286 45.591 45.100 0.342 0.000 0.738 115 G HN 1.851 nan 8.290 nan 0.000 0.790 122 S N 1.668 117.466 115.700 0.163 0.000 3.082 122 S HA 0.307 4.777 4.470 0.000 0.000 0.253 122 S C 0.711 175.496 174.600 0.308 0.000 0.961 122 S CA 0.250 58.615 58.200 0.274 0.000 1.129 122 S CB 0.795 64.177 63.200 0.304 0.000 1.083 122 S HN 0.871 nan 8.310 nan 0.000 0.605 123 G N 2.288 111.226 108.800 0.230 0.000 2.497 123 G HA2 0.221 4.181 3.960 0.000 0.000 0.210 123 G HA3 0.221 4.181 3.960 0.000 0.000 0.210 123 G C 0.710 175.763 174.900 0.256 0.000 1.177 123 G CA 0.553 45.827 45.100 0.290 0.000 0.822 123 G HN 0.799 nan 8.290 nan 0.000 0.550 124 S N 0.097 115.916 115.700 0.199 0.000 2.603 124 S HA 0.316 4.786 4.470 0.000 0.000 0.268 124 S C 0.707 175.314 174.600 0.012 0.000 1.317 124 S CA -0.106 58.226 58.200 0.220 0.000 1.012 124 S CB 2.087 65.539 63.200 0.421 0.000 0.926 124 S HN 0.412 nan 8.310 nan 0.000 0.539 125 E N 0.605 120.818 120.200 0.021 0.000 2.075 125 E HA 0.011 4.361 4.350 0.000 0.000 0.190 125 E C -0.100 176.384 176.600 -0.193 0.000 0.969 125 E CA 0.642 56.957 56.400 -0.141 0.000 0.815 125 E CB -0.084 29.495 29.700 -0.203 0.000 0.776 125 E HN 0.761 nan 8.360 nan 0.000 0.457 126 H N 0.218 119.322 119.070 0.055 0.000 2.551 126 H HA 0.159 4.715 4.556 0.000 0.000 0.358 126 H C 0.120 175.501 175.328 0.089 0.000 1.151 126 H CA 0.228 56.318 56.048 0.070 0.000 1.374 126 H CB 1.152 31.020 29.762 0.176 0.000 1.473 126 H HN 0.001 nan 8.280 nan 0.000 0.574 127 T N -0.955 113.659 114.554 0.100 0.000 2.930 127 T HA 0.660 5.010 4.350 0.000 0.000 0.290 127 T C -0.842 173.844 174.700 -0.023 0.000 1.052 127 T CA -0.949 61.124 62.100 -0.045 0.000 1.017 127 T CB 1.255 70.047 68.868 -0.128 0.000 1.137 127 T HN 0.280 nan 8.240 nan 0.000 0.511 128 V N 2.203 122.068 119.914 -0.082 0.000 2.443 128 V HA 0.368 4.488 4.120 0.000 0.000 0.293 128 V C -0.677 175.389 176.094 -0.046 0.000 1.021 128 V CA -0.675 61.603 62.300 -0.036 0.000 0.848 128 V CB 1.111 32.967 31.823 0.055 0.000 0.998 128 V HN 1.115 nan 8.190 nan 0.000 0.424 129 D N 4.344 124.710 120.400 -0.057 0.000 2.708 129 D HA -0.201 4.439 4.640 0.000 0.000 0.236 129 D C 1.369 177.630 176.300 -0.065 0.000 1.146 129 D CA 1.877 55.846 54.000 -0.052 0.000 0.662 129 D CB -1.080 39.705 40.800 -0.025 0.000 1.059 129 D HN 1.427 nan 8.370 nan 0.000 0.428 130 G N -1.417 107.333 108.800 -0.082 0.000 2.234 130 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 130 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 130 G C 0.299 175.124 174.900 -0.125 0.000 0.987 130 G CA 0.277 45.322 45.100 -0.092 0.000 0.625 130 G HN 0.462 nan 8.290 nan 0.000 0.532 131 I N 1.257 121.733 120.570 -0.156 0.000 2.371 131 I HA 0.433 4.603 4.170 0.000 0.000 0.290 131 I C 0.873 176.755 176.117 -0.393 0.000 1.028 131 I CA -0.917 60.229 61.300 -0.258 0.000 1.345 131 I CB 1.109 38.942 38.000 -0.280 0.000 1.407 131 I HN 0.257 nan 8.210 nan 0.000 0.501 132 R N 5.526 125.804 120.500 -0.370 0.000 2.428 132 R HA 0.348 4.688 4.340 0.000 0.000 0.294 132 R C -0.483 175.556 176.300 -0.434 0.000 1.000 132 R CA -0.452 55.444 56.100 -0.340 0.000 0.960 132 R CB 0.907 31.069 30.300 -0.231 0.000 1.076 132 R HN 0.553 nan 8.270 nan 0.000 0.475 133 H N 2.069 121.098 119.070 -0.067 0.000 2.559 133 H HA 0.088 4.644 4.556 0.000 0.000 0.343 133 H C 1.262 176.685 175.328 0.158 0.000 1.209 133 H CA -0.179 55.900 56.048 0.052 0.000 1.287 133 H CB 2.011 31.789 29.762 0.027 0.000 1.650 133 H HN 0.513 nan 8.280 nan 0.000 0.567 134 V N -0.464 119.652 119.914 0.337 0.000 2.453 134 V HA 0.126 4.246 4.120 0.000 0.000 0.247 134 V C 0.951 177.244 176.094 0.332 0.000 1.048 134 V CA 1.328 63.795 62.300 0.279 0.000 1.049 134 V CB -0.162 31.803 31.823 0.237 0.000 0.672 134 V HN 0.388 nan 8.190 nan 0.000 0.457 135 I N -0.193 120.601 120.570 0.374 0.000 2.769 135 I HA 0.552 4.722 4.170 0.000 0.000 0.298 135 I C -0.771 175.595 176.117 0.416 0.000 1.128 135 I CA -0.488 61.057 61.300 0.409 0.000 1.031 135 I CB 2.640 40.868 38.000 0.379 0.000 1.235 135 I HN 0.183 nan 8.210 nan 0.000 0.423 136 E N 5.307 125.732 120.200 0.375 0.000 2.210 136 E HA 0.604 4.954 4.350 0.000 0.000 0.266 136 E C -1.552 175.105 176.600 0.096 0.000 0.883 136 E CA -0.629 55.906 56.400 0.224 0.000 0.761 136 E CB 1.912 31.733 29.700 0.201 0.000 1.156 136 E HN 0.428 nan 8.360 nan 0.000 0.412 137 I N 3.681 124.258 120.570 0.011 0.000 2.359 137 I HA 0.298 4.468 4.170 0.000 0.000 0.294 137 I C -0.379 175.670 176.117 -0.113 0.000 0.987 137 I CA -0.530 60.682 61.300 -0.148 0.000 1.225 137 I CB 1.267 39.237 38.000 -0.050 0.000 1.366 137 I HN 0.485 nan 8.210 nan 0.000 0.466 138 H N 6.312 125.152 119.070 -0.384 0.000 2.589 138 H HA 0.535 5.091 4.556 0.000 0.000 0.335 138 H C -0.776 174.289 175.328 -0.439 0.000 1.019 138 H CA -0.817 55.017 56.048 -0.356 0.000 1.213 138 H CB 1.988 31.512 29.762 -0.397 0.000 1.472 138 H HN 0.381 nan 8.280 nan 0.000 0.508 139 I N 4.523 125.027 120.570 -0.110 0.000 2.328 139 I HA 0.165 4.335 4.170 0.000 0.000 0.287 139 I C -0.271 175.810 176.117 -0.059 0.000 1.012 139 I CA -0.811 60.420 61.300 -0.116 0.000 1.195 139 I CB 1.426 39.405 38.000 -0.035 0.000 1.350 139 I HN 0.251 nan 8.210 nan 0.000 0.464 140 V N 6.331 126.186 119.914 -0.100 0.000 2.432 140 V HA 0.287 4.407 4.120 0.000 0.000 0.275 140 V C -0.356 175.677 176.094 -0.101 0.000 1.043 140 V CA -0.379 61.911 62.300 -0.017 0.000 0.925 140 V CB 0.906 32.773 31.823 0.074 0.000 0.985 140 V HN 0.611 nan 8.190 nan 0.000 0.466 141 H N 3.106 122.189 119.070 0.022 0.000 2.797 141 H HA 0.712 5.268 4.556 0.000 0.000 0.372 141 H C -0.809 174.709 175.328 0.317 0.000 1.168 141 H CA -0.620 55.490 56.048 0.105 0.000 1.163 141 H CB 1.755 31.541 29.762 0.039 0.000 1.778 141 H HN 0.703 nan 8.280 nan 0.000 0.551 142 Y N -0.991 119.570 120.300 0.436 0.000 2.499 142 Y HA 0.434 4.984 4.550 0.000 0.000 0.347 142 Y C -0.352 175.775 175.900 0.378 0.000 0.987 142 Y CA -1.393 56.976 58.100 0.447 0.000 1.044 142 Y CB 1.089 39.795 38.460 0.409 0.000 1.245 142 Y HN 0.500 nan 8.280 nan 0.000 0.461 143 N N 1.640 120.575 118.700 0.392 0.000 2.468 143 N HA -0.041 4.699 4.740 0.000 0.000 0.265 143 N C 0.971 176.453 175.510 -0.047 0.000 1.199 143 N CA 0.899 53.871 53.050 -0.130 0.000 0.928 143 N CB 1.311 39.816 38.487 0.030 0.000 1.059 143 N HN 0.905 nan 8.380 nan 0.000 0.467 144 S N 3.380 118.925 115.700 -0.257 0.000 2.507 144 S HA -0.175 4.295 4.470 0.000 0.000 0.235 144 S C 1.503 176.022 174.600 -0.135 0.000 0.988 144 S CA 0.922 59.020 58.200 -0.170 0.000 0.944 144 S CB -0.221 62.861 63.200 -0.198 0.000 0.762 144 S HN 0.797 nan 8.310 nan 0.000 0.526 145 K N -0.177 120.057 120.400 -0.277 0.000 2.360 145 K HA -0.064 4.256 4.320 0.000 0.000 0.201 145 K C -0.458 175.873 176.600 -0.447 0.000 1.046 145 K CA 0.450 56.502 56.287 -0.392 0.000 0.945 145 K CB -0.331 31.862 32.500 -0.512 0.000 0.750 145 K HN 0.456 nan 8.250 nan 0.000 0.464 146 Y N 1.133 121.484 120.300 0.084 0.000 2.419 146 Y HA 0.273 4.823 4.550 0.000 0.000 0.328 146 Y C 1.108 177.095 175.900 0.146 0.000 1.162 146 Y CA -1.339 56.823 58.100 0.103 0.000 1.174 146 Y CB 1.483 40.008 38.460 0.109 0.000 1.228 146 Y HN -0.263 nan 8.280 nan 0.000 0.473 147 K N 0.684 121.229 120.400 0.242 0.000 2.288 147 K HA 0.028 4.348 4.320 0.000 0.000 0.201 147 K C -0.016 176.650 176.600 0.110 0.000 1.048 147 K CA 0.809 57.185 56.287 0.148 0.000 0.956 147 K CB 0.058 32.609 32.500 0.086 0.000 0.746 147 K HN 0.748 nan 8.250 nan 0.000 0.461 148 S N -2.160 113.548 115.700 0.014 0.000 2.570 148 S HA 0.148 4.618 4.470 0.000 0.000 0.270 148 S C 0.331 174.608 174.600 -0.539 0.000 1.149 148 S CA -0.909 57.163 58.200 -0.213 0.000 0.837 148 S CB 0.646 63.779 63.200 -0.112 0.000 1.124 148 S HN 0.108 nan 8.310 nan 0.000 0.465 149 Y N 1.636 121.330 120.300 -1.010 0.000 2.114 149 Y HA -0.149 4.401 4.550 0.000 0.000 0.282 149 Y C 1.602 177.294 175.900 -0.347 0.000 1.165 149 Y CA 2.535 60.148 58.100 -0.811 0.000 1.148 149 Y CB -0.588 37.582 38.460 -0.485 0.000 0.972 149 Y HN 0.788 nan 8.280 nan 0.000 0.504 150 D N -0.028 120.194 120.400 -0.297 0.000 2.144 150 D HA -0.175 4.465 4.640 0.000 0.000 0.199 150 D C 2.361 178.496 176.300 -0.275 0.000 0.984 150 D CA 1.693 55.517 54.000 -0.292 0.000 0.834 150 D CB -0.314 40.400 40.800 -0.144 0.000 0.955 150 D HN 0.458 nan 8.370 nan 0.000 0.465 151 I N 0.980 121.411 120.570 -0.232 0.000 2.202 151 I HA -0.212 3.958 4.170 0.000 0.000 0.242 151 I C 2.446 178.338 176.117 -0.374 0.000 1.091 151 I CA 0.893 62.054 61.300 -0.232 0.000 1.368 151 I CB -0.187 37.735 38.000 -0.130 0.000 1.058 151 I HN -0.085 nan 8.210 nan 0.000 0.410 152 A N 0.118 122.723 122.820 -0.358 0.000 1.978 152 A HA -0.273 4.047 4.320 0.000 0.000 0.220 152 A C 2.209 179.606 177.584 -0.311 0.000 1.170 152 A CA 1.560 53.374 52.037 -0.371 0.000 0.636 152 A CB -0.651 18.389 19.000 0.066 0.000 0.810 152 A HN 0.495 nan 8.150 nan 0.000 0.448 153 Q N -1.354 118.232 119.800 -0.358 0.000 2.297 153 Q HA -0.178 4.162 4.340 0.000 0.000 0.208 153 Q C 0.541 176.412 176.000 -0.215 0.000 0.981 153 Q CA 1.368 56.980 55.803 -0.318 0.000 0.876 153 Q CB -0.062 28.419 28.738 -0.428 0.000 0.921 153 Q HN 0.602 nan 8.270 nan 0.000 0.446 154 D N -0.934 119.327 120.400 -0.231 0.000 2.538 154 D HA 0.265 4.906 4.640 0.000 0.000 0.231 154 D C -1.173 175.018 176.300 -0.181 0.000 1.229 154 D CA -0.100 53.799 54.000 -0.169 0.000 0.828 154 D CB 0.511 41.223 40.800 -0.147 0.000 1.035 154 D HN 0.161 nan 8.370 nan 0.000 0.495 155 A N 0.960 123.633 122.820 -0.244 0.000 2.355 155 A HA 0.701 5.021 4.320 0.000 0.000 0.324 155 A C -2.578 174.962 177.584 -0.072 0.000 1.117 155 A CA -1.440 50.435 52.037 -0.270 0.000 0.785 155 A CB 1.217 19.710 19.000 -0.845 0.000 1.254 155 A HN -0.017 nan 8.150 nan 0.000 0.453 156 P HA 0.136 nan 4.420 nan 0.000 0.271 156 P C -0.825 176.573 177.300 0.162 0.000 1.216 156 P CA 0.398 63.541 63.100 0.072 0.000 0.776 156 P CB 0.445 32.184 31.700 0.065 0.000 0.881 157 D N 1.288 121.778 120.400 0.150 0.000 2.811 157 D HA -0.166 4.474 4.640 0.000 0.000 0.231 157 D C 1.395 177.921 176.300 0.377 0.000 1.157 157 D CA 1.481 55.628 54.000 0.245 0.000 0.716 157 D CB -1.739 39.184 40.800 0.205 0.000 1.077 157 D HN 0.689 nan 8.370 nan 0.000 0.428 158 G N -0.832 108.144 108.800 0.294 0.000 2.421 158 G HA2 0.172 4.132 3.960 0.000 0.000 0.217 158 G HA3 0.172 4.132 3.960 0.000 0.000 0.217 158 G C 0.793 175.941 174.900 0.414 0.000 1.143 158 G CA 0.351 45.635 45.100 0.307 0.000 0.784 158 G HN 0.359 nan 8.290 nan 0.000 0.541 159 L N -0.478 120.938 121.223 0.320 0.000 2.354 159 L HA 0.780 5.121 4.340 0.000 0.000 0.264 159 L C -0.518 176.326 176.870 -0.044 0.000 1.008 159 L CA -1.095 53.879 54.840 0.224 0.000 0.819 159 L CB 2.528 44.632 42.059 0.075 0.000 1.339 159 L HN 0.046 nan 8.230 nan 0.000 0.420 160 A N 1.648 124.315 122.820 -0.256 0.000 2.455 160 A HA 0.827 5.147 4.320 0.000 0.000 0.300 160 A C -1.413 175.949 177.584 -0.369 0.000 1.040 160 A CA -0.491 51.213 52.037 -0.555 0.000 0.697 160 A CB 1.975 20.253 19.000 -1.203 0.000 1.265 160 A HN 0.338 nan 8.150 nan 0.000 0.407 161 V N 3.256 122.857 119.914 -0.521 0.000 2.444 161 V HA 0.379 4.499 4.120 0.000 0.000 0.294 161 V C -0.269 175.680 176.094 -0.242 0.000 1.022 161 V CA -0.538 61.480 62.300 -0.470 0.000 0.850 161 V CB 1.648 32.819 31.823 -1.086 0.000 0.992 161 V HN 0.834 nan 8.190 nan 0.000 0.426 162 L N 4.774 125.930 121.223 -0.112 0.000 2.281 162 L HA 0.741 5.081 4.340 0.000 0.000 0.285 162 L C 0.244 177.109 176.870 -0.009 0.000 1.074 162 L CA -0.042 54.751 54.840 -0.079 0.000 0.817 162 L CB 1.211 43.191 42.059 -0.132 0.000 1.168 162 L HN 0.831 nan 8.230 nan 0.000 0.434 163 A N 4.596 127.436 122.820 0.034 0.000 2.365 163 A HA 0.891 5.212 4.320 0.000 0.000 0.318 163 A C -0.890 176.597 177.584 -0.161 0.000 1.091 163 A CA -0.373 51.706 52.037 0.070 0.000 0.763 163 A CB 1.725 20.836 19.000 0.186 0.000 1.248 163 A HN 0.827 nan 8.150 nan 0.000 0.442 164 A N 1.250 123.928 122.820 -0.236 0.000 2.486 164 A HA 0.777 5.097 4.320 0.000 0.000 0.300 164 A C -1.165 176.153 177.584 -0.443 0.000 1.048 164 A CA -0.502 51.316 52.037 -0.366 0.000 0.696 164 A CB 0.650 19.553 19.000 -0.163 0.000 1.278 164 A HN 0.678 nan 8.150 nan 0.000 0.405 165 F N 0.966 120.713 119.950 -0.338 0.000 2.375 165 F HA 0.520 5.047 4.527 0.000 0.000 0.333 165 F C 0.620 176.321 175.800 -0.165 0.000 1.104 165 F CA -0.551 57.245 58.000 -0.340 0.000 1.149 165 F CB 1.356 39.835 39.000 -0.868 0.000 1.190 165 F HN 0.275 nan 8.300 nan 0.000 0.533 166 V N 1.096 121.179 119.914 0.282 0.000 2.539 166 V HA 0.659 4.779 4.120 0.000 0.000 0.292 166 V C 0.071 176.423 176.094 0.430 0.000 1.045 166 V CA -0.575 61.897 62.300 0.286 0.000 0.945 166 V CB 1.063 33.018 31.823 0.221 0.000 0.993 166 V HN 0.845 nan 8.190 nan 0.000 0.464 167 E N 2.519 122.967 120.200 0.414 0.000 2.238 167 E HA 0.752 5.102 4.350 0.000 0.000 0.267 167 E C -0.819 176.026 176.600 0.408 0.000 0.887 167 E CA -0.450 56.190 56.400 0.399 0.000 0.769 167 E CB 2.078 31.959 29.700 0.302 0.000 1.187 167 E HN 1.173 nan 8.360 nan 0.000 0.416 168 V N -2.932 117.182 119.914 0.333 0.000 2.769 168 V HA 1.044 5.164 4.120 0.000 0.000 0.312 168 V C 0.274 176.381 176.094 0.023 0.000 1.061 168 V CA 0.371 62.829 62.300 0.264 0.000 0.931 168 V CB 0.466 32.385 31.823 0.160 0.000 1.010 168 V HN 1.426 nan 8.190 nan 0.000 0.433 169 K N 1.448 121.661 120.400 -0.312 0.000 2.706 169 K HA 0.679 4.999 4.320 0.000 0.000 0.298 169 K C 0.781 177.133 176.600 -0.413 0.000 1.742 169 K CA 0.369 56.362 56.287 -0.489 0.000 1.045 169 K CB -0.530 31.436 32.500 -0.891 0.000 3.091 169 K HN 1.916 nan 8.250 nan 0.000 0.917 170 N N 0.808 119.168 118.700 -0.568 0.000 2.517 170 N HA 0.484 5.224 4.740 0.000 0.000 0.285 170 N C -0.430 174.978 175.510 -0.170 0.000 1.528 170 N CA -0.504 52.389 53.050 -0.261 0.000 0.892 170 N CB 0.079 38.463 38.487 -0.172 0.000 1.356 170 N HN 0.388 nan 8.380 nan 0.000 0.495 171 Y N 1.272 121.580 120.300 0.014 0.000 2.336 171 Y HA 0.430 4.980 4.550 0.000 0.000 0.331 171 Y C -1.517 174.392 175.900 0.014 0.000 1.211 171 Y CA -2.225 55.886 58.100 0.017 0.000 1.346 171 Y CB 0.514 38.989 38.460 0.025 0.000 1.271 171 Y HN 0.259 nan 8.280 nan 0.000 0.538 172 P HA 0.050 nan 4.420 nan 0.000 0.279 172 P C -0.619 176.737 177.300 0.093 0.000 1.282 172 P CA -0.692 62.470 63.100 0.103 0.000 0.788 172 P CB 0.627 32.371 31.700 0.074 0.000 1.139 173 E N 0.774 121.009 120.200 0.059 0.000 2.529 173 E HA -0.086 4.264 4.350 0.000 0.000 0.259 173 E C 0.126 176.758 176.600 0.053 0.000 0.966 173 E CA -0.092 56.339 56.400 0.052 0.000 0.937 173 E CB 0.029 29.750 29.700 0.035 0.000 0.923 173 E HN 0.238 nan 8.360 nan 0.000 0.468 174 N N 3.388 122.131 118.700 0.071 0.000 2.406 174 N HA -0.026 4.714 4.740 0.000 0.000 0.251 174 N C 0.732 176.319 175.510 0.130 0.000 1.069 174 N CA 0.235 53.354 53.050 0.115 0.000 0.947 174 N CB 1.166 39.731 38.487 0.131 0.000 1.111 174 N HN 0.597 nan 8.380 nan 0.000 0.497 175 T N 1.587 116.127 114.554 -0.023 0.000 2.962 175 T HA -0.110 4.240 4.350 0.000 0.000 0.270 175 T C 1.264 175.869 174.700 -0.159 0.000 1.088 175 T CA 1.027 63.043 62.100 -0.141 0.000 1.127 175 T CB -0.436 68.268 68.868 -0.275 0.000 0.883 175 T HN 0.490 nan 8.240 nan 0.000 0.493 176 Y N -0.246 120.130 120.300 0.128 0.000 2.571 176 Y HA 0.217 4.767 4.550 0.000 0.000 0.294 176 Y C 1.457 177.343 175.900 -0.023 0.000 1.141 176 Y CA -0.108 58.019 58.100 0.045 0.000 1.308 176 Y CB -0.467 38.003 38.460 0.017 0.000 1.002 176 Y HN 0.291 nan 8.280 nan 0.000 0.551 177 Y N -1.741 118.658 120.300 0.165 0.000 2.462 177 Y HA 0.021 4.572 4.550 0.000 0.000 0.261 177 Y C 2.237 178.241 175.900 0.174 0.000 1.146 177 Y CA 0.047 58.258 58.100 0.185 0.000 1.283 177 Y CB -0.036 38.528 38.460 0.174 0.000 1.090 177 Y HN -0.028 nan 8.280 nan 0.000 0.526 178 S N 0.307 116.133 115.700 0.210 0.000 2.359 178 S HA -0.204 4.266 4.470 0.000 0.000 0.224 178 S C 1.835 176.512 174.600 0.129 0.000 1.035 178 S CA 1.603 59.882 58.200 0.132 0.000 1.018 178 S CB -0.265 62.972 63.200 0.063 0.000 0.876 178 S HN 0.487 nan 8.310 nan 0.000 0.448 179 N N 0.872 119.660 118.700 0.145 0.000 2.120 179 N HA -0.028 4.712 4.740 0.000 0.000 0.188 179 N C 1.438 177.131 175.510 0.305 0.000 1.024 179 N CA 0.909 54.082 53.050 0.205 0.000 0.852 179 N CB -0.593 38.001 38.487 0.178 0.000 1.003 179 N HN 0.409 nan 8.380 nan 0.000 0.424 180 F N 1.744 121.750 119.950 0.093 0.000 2.095 180 F HA -0.131 4.396 4.527 0.000 0.000 0.298 180 F C 2.014 177.864 175.800 0.083 0.000 1.104 180 F CA 1.223 59.264 58.000 0.069 0.000 1.232 180 F CB -0.295 38.691 39.000 -0.022 0.000 0.987 180 F HN -0.067 nan 8.300 nan 0.000 0.475 181 I N 0.801 121.325 120.570 -0.077 0.000 2.226 181 I HA -0.261 3.909 4.170 0.000 0.000 0.245 181 I C 2.735 178.741 176.117 -0.186 0.000 1.100 181 I CA 1.746 62.904 61.300 -0.237 0.000 1.374 181 I CB -1.743 36.240 38.000 -0.027 0.000 1.057 181 I HN 0.395 nan 8.210 nan 0.000 0.413 182 S N -0.012 115.645 115.700 -0.072 0.000 2.399 182 S HA -0.226 4.244 4.470 0.000 0.000 0.231 182 S C 1.807 176.279 174.600 -0.213 0.000 1.022 182 S CA 1.181 59.308 58.200 -0.122 0.000 0.983 182 S CB -0.822 62.313 63.200 -0.107 0.000 0.803 182 S HN 0.520 nan 8.310 nan 0.000 0.480 183 H N 1.024 120.015 119.070 -0.131 0.000 2.551 183 H HA 0.364 4.920 4.556 0.000 0.000 0.266 183 H C 1.708 176.935 175.328 -0.169 0.000 0.977 183 H CA 0.645 56.625 56.048 -0.114 0.000 1.163 183 H CB -0.257 29.471 29.762 -0.056 0.000 1.381 183 H HN 0.303 nan 8.280 nan 0.000 0.581 184 L N -0.214 120.892 121.223 -0.195 0.000 2.127 184 L HA -0.217 4.124 4.340 0.000 0.000 0.211 184 L C 2.584 179.363 176.870 -0.150 0.000 1.089 184 L CA 1.011 55.713 54.840 -0.229 0.000 0.757 184 L CB -0.491 41.365 42.059 -0.338 0.000 0.899 184 L HN 0.366 nan 8.230 nan 0.000 0.434 185 A N 0.248 122.987 122.820 -0.136 0.000 2.070 185 A HA -0.205 4.115 4.320 0.000 0.000 0.220 185 A C 1.876 179.414 177.584 -0.077 0.000 1.159 185 A CA 1.861 53.831 52.037 -0.111 0.000 0.656 185 A CB -0.750 18.190 19.000 -0.099 0.000 0.800 185 A HN 0.590 nan 8.150 nan 0.000 0.453 186 N N -0.522 118.151 118.700 -0.045 0.000 2.467 186 N HA 0.135 4.875 4.740 0.000 0.000 0.184 186 N C 0.638 176.162 175.510 0.023 0.000 1.106 186 N CA 0.833 53.888 53.050 0.009 0.000 0.892 186 N CB 0.043 38.569 38.487 0.064 0.000 0.969 186 N HN 0.737 nan 8.380 nan 0.000 0.454 187 I N -2.725 117.839 120.570 -0.011 0.000 3.176 187 I HA 0.281 4.451 4.170 0.000 0.000 0.339 187 I C 1.072 177.151 176.117 -0.063 0.000 1.505 187 I CA -0.536 60.766 61.300 0.003 0.000 0.969 187 I CB 0.559 38.580 38.000 0.035 0.000 1.636 187 I HN -0.166 nan 8.210 nan 0.000 0.523 188 K N 1.217 121.519 120.400 -0.162 0.000 2.097 188 K HA -0.047 4.273 4.320 0.000 0.000 0.206 188 K C -0.193 176.151 176.600 -0.427 0.000 1.049 188 K CA 1.297 57.372 56.287 -0.353 0.000 0.933 188 K CB 0.049 32.219 32.500 -0.549 0.000 0.717 188 K HN 0.411 nan 8.250 nan 0.000 0.442 189 Y N 1.047 121.343 120.300 -0.007 0.000 2.352 189 Y HA 0.290 4.840 4.550 0.000 0.000 0.326 189 Y C -2.184 173.708 175.900 -0.013 0.000 1.166 189 Y CA -3.356 54.737 58.100 -0.010 0.000 1.182 189 Y CB 0.603 39.065 38.460 0.004 0.000 1.216 189 Y HN 0.042 nan 8.280 nan 0.000 0.474 190 P HA 0.116 nan 4.420 nan 0.000 0.268 190 P C 0.741 178.110 177.300 0.115 0.000 1.204 190 P CA 1.342 64.460 63.100 0.031 0.000 0.768 190 P CB 0.640 32.266 31.700 -0.124 0.000 0.842 191 G N 1.476 110.339 108.800 0.105 0.000 2.217 191 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 191 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 191 G C 0.188 175.147 174.900 0.098 0.000 0.990 191 G CA -0.312 44.853 45.100 0.109 0.000 0.627 191 G HN 0.572 nan 8.290 nan 0.000 0.522 192 Q N 0.313 120.177 119.800 0.107 0.000 2.421 192 Q HA 0.583 4.923 4.340 0.000 0.000 0.255 192 Q C 0.517 176.570 176.000 0.088 0.000 1.013 192 Q CA 0.312 56.175 55.803 0.100 0.000 0.895 192 Q CB 0.490 29.298 28.738 0.117 0.000 1.271 192 Q HN 0.583 nan 8.270 nan 0.000 0.460 193 R N 0.265 120.814 120.500 0.082 0.000 2.771 193 R HA 0.655 4.995 4.340 0.000 0.000 0.274 193 R C -0.928 175.420 176.300 0.079 0.000 0.987 193 R CA -0.673 55.475 56.100 0.080 0.000 0.908 193 R CB 2.284 32.626 30.300 0.070 0.000 1.213 193 R HN 0.511 nan 8.270 nan 0.000 0.468 194 T N 0.091 114.693 114.554 0.081 0.000 2.843 194 T HA 0.505 4.855 4.350 0.000 0.000 0.302 194 T C -1.341 173.387 174.700 0.046 0.000 1.232 194 T CA -0.502 61.646 62.100 0.079 0.000 1.009 194 T CB 1.902 70.845 68.868 0.126 0.000 1.254 194 T HN 0.711 nan 8.240 nan 0.000 0.504 195 T N 1.312 115.874 114.554 0.013 0.000 2.908 195 T HA 0.781 5.131 4.350 0.000 0.000 0.290 195 T C -0.902 173.736 174.700 -0.103 0.000 1.034 195 T CA -0.807 61.290 62.100 -0.005 0.000 1.010 195 T CB 0.886 69.765 68.868 0.018 0.000 1.068 195 T HN 0.481 nan 8.240 nan 0.000 0.481 196 L N 2.764 123.971 121.223 -0.028 0.000 2.317 196 L HA 0.498 4.838 4.340 0.000 0.000 0.281 196 L C 1.324 178.272 176.870 0.130 0.000 1.024 196 L CA -0.983 53.831 54.840 -0.042 0.000 0.810 196 L CB 2.156 44.206 42.059 -0.014 0.000 1.240 196 L HN 1.033 nan 8.230 nan 0.000 0.427 197 T N -2.126 112.490 114.554 0.104 0.000 3.206 197 T HA 0.445 4.795 4.350 0.000 0.000 0.253 197 T C 0.417 175.234 174.700 0.196 0.000 1.042 197 T CA -0.135 62.048 62.100 0.137 0.000 0.931 197 T CB 0.056 68.969 68.868 0.075 0.000 1.029 197 T HN 0.765 nan 8.240 nan 0.000 0.564 198 G N 0.473 109.410 108.800 0.228 0.000 2.655 198 G HA2 0.547 4.507 3.960 0.000 0.000 0.296 198 G HA3 0.547 4.507 3.960 0.000 0.000 0.296 198 G C -2.443 172.407 174.900 -0.084 0.000 1.485 198 G CA -0.741 44.452 45.100 0.155 0.000 0.869 198 G HN 0.348 nan 8.290 nan 0.000 0.540 199 L N 0.629 121.672 121.223 -0.299 0.000 2.653 199 L HA 0.770 5.110 4.340 0.000 0.000 0.257 199 L C -1.906 174.753 176.870 -0.351 0.000 0.969 199 L CA -0.698 53.824 54.840 -0.531 0.000 0.869 199 L CB 2.629 43.937 42.059 -1.252 0.000 1.439 199 L HN 0.526 nan 8.230 nan 0.000 0.414 200 D N 2.133 122.384 120.400 -0.248 0.000 2.412 200 D HA 0.293 4.933 4.640 0.000 0.000 0.276 200 D C 0.673 176.847 176.300 -0.210 0.000 1.196 200 D CA -0.056 53.848 54.000 -0.161 0.000 0.905 200 D CB 1.249 42.021 40.800 -0.047 0.000 1.081 200 D HN 0.297 nan 8.370 nan 0.000 0.502 201 V N 2.754 122.555 119.914 -0.188 0.000 2.343 201 V HA -0.230 3.890 4.120 0.000 0.000 0.247 201 V C 2.553 178.573 176.094 -0.123 0.000 1.051 201 V CA 1.765 63.978 62.300 -0.144 0.000 1.036 201 V CB -0.404 31.405 31.823 -0.023 0.000 0.654 201 V HN 0.559 nan 8.190 nan 0.000 0.451 202 Q N -0.149 119.598 119.800 -0.088 0.000 2.077 202 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 202 Q C 1.609 177.467 176.000 -0.237 0.000 0.989 202 Q CA 2.163 57.876 55.803 -0.151 0.000 0.853 202 Q CB -0.107 28.567 28.738 -0.108 0.000 0.907 202 Q HN 0.590 nan 8.270 nan 0.000 0.418 203 D N -0.535 119.649 120.400 -0.360 0.000 2.340 203 D HA 0.013 4.653 4.640 0.000 0.000 0.220 203 D C 1.322 177.337 176.300 -0.476 0.000 1.039 203 D CA 0.429 54.043 54.000 -0.643 0.000 0.866 203 D CB 0.117 40.061 40.800 -1.426 0.000 0.913 203 D HN 0.417 nan 8.370 nan 0.000 0.523 204 M N -0.144 119.301 119.600 -0.258 0.000 2.562 204 M HA 0.065 4.545 4.480 0.000 0.000 0.257 204 M C 0.840 177.193 176.300 0.088 0.000 1.099 204 M CA 0.524 55.771 55.300 -0.088 0.000 1.099 204 M CB 0.432 32.798 32.600 -0.390 0.000 1.427 204 M HN -0.114 nan 8.290 nan 0.000 0.489 205 L N -0.243 120.953 121.223 -0.045 0.000 2.448 205 L HA 0.405 4.745 4.340 0.000 0.000 0.258 205 L C -2.053 174.800 176.870 -0.029 0.000 1.104 205 L CA -2.268 52.549 54.840 -0.037 0.000 0.800 205 L CB 0.239 42.227 42.059 -0.119 0.000 1.241 205 L HN -0.218 nan 8.230 nan 0.000 0.472 206 P HA 0.049 nan 4.420 nan 0.000 0.269 206 P C 0.464 177.734 177.300 -0.049 0.000 1.215 206 P CA -0.256 62.835 63.100 -0.016 0.000 0.780 206 P CB 0.592 32.291 31.700 -0.002 0.000 0.898 207 R N 0.163 120.642 120.500 -0.035 0.000 2.091 207 R HA -0.121 4.219 4.340 0.000 0.000 0.238 207 R C 1.143 177.402 176.300 -0.069 0.000 1.136 207 R CA 1.492 57.561 56.100 -0.051 0.000 0.959 207 R CB -1.466 28.818 30.300 -0.028 0.000 0.856 207 R HN 0.637 nan 8.270 nan 0.000 0.437 208 N N 0.800 119.462 118.700 -0.063 0.000 2.420 208 N HA 0.148 4.888 4.740 0.000 0.000 0.249 208 N C 0.043 175.488 175.510 -0.109 0.000 1.033 208 N CA 0.042 53.030 53.050 -0.103 0.000 0.944 208 N CB 0.742 39.166 38.487 -0.103 0.000 1.113 208 N HN 0.197 nan 8.380 nan 0.000 0.502 209 L N 1.970 123.113 121.223 -0.133 0.000 2.728 209 L HA 0.103 4.443 4.340 0.000 0.000 0.238 209 L C 1.556 178.367 176.870 -0.099 0.000 1.143 209 L CA -0.023 54.744 54.840 -0.121 0.000 0.937 209 L CB 0.278 42.245 42.059 -0.153 0.000 1.225 209 L HN 0.424 nan 8.230 nan 0.000 0.507 210 Q N -1.958 117.730 119.800 -0.186 0.000 2.163 210 Q HA 0.024 4.364 4.340 0.000 0.000 0.198 210 Q C 0.294 176.214 176.000 -0.133 0.000 0.954 210 Q CA 0.903 56.569 55.803 -0.229 0.000 0.851 210 Q CB -0.092 28.365 28.738 -0.468 0.000 0.928 210 Q HN 0.620 nan 8.270 nan 0.000 0.459 211 H N -0.477 118.561 119.070 -0.053 0.000 2.467 211 H HA 0.522 5.078 4.556 0.000 0.000 0.326 211 H C -0.770 174.566 175.328 0.013 0.000 1.094 211 H CA -0.836 55.115 56.048 -0.161 0.000 1.253 211 H CB 0.756 30.146 29.762 -0.619 0.000 1.439 211 H HN 0.422 nan 8.280 nan 0.000 0.479 212 Y N 0.206 120.637 120.300 0.219 0.000 2.638 212 Y HA 0.465 5.015 4.550 0.000 0.000 0.335 212 Y C -1.915 173.999 175.900 0.023 0.000 1.155 212 Y CA -1.603 56.565 58.100 0.114 0.000 1.046 212 Y CB 0.727 39.286 38.460 0.166 0.000 1.303 212 Y HN 0.415 nan 8.280 nan 0.000 0.460 213 Y N 0.187 120.775 120.300 0.481 0.000 2.457 213 Y HA 0.688 5.238 4.550 0.000 0.000 0.333 213 Y C 0.352 176.459 175.900 0.345 0.000 1.119 213 Y CA -0.762 57.526 58.100 0.312 0.000 1.143 213 Y CB 2.351 40.938 38.460 0.211 0.000 1.230 213 Y HN 0.835 nan 8.280 nan 0.000 0.469 214 T N 2.334 117.114 114.554 0.376 0.000 2.916 214 T HA 0.638 4.988 4.350 0.000 0.000 0.305 214 T C -1.862 172.936 174.700 0.164 0.000 1.119 214 T CA -0.538 61.619 62.100 0.095 0.000 1.008 214 T CB 0.775 69.560 68.868 -0.139 0.000 1.129 214 T HN 0.590 nan 8.240 nan 0.000 0.480 215 Y N 1.033 121.256 120.300 -0.129 0.000 2.689 215 Y HA 0.636 5.186 4.550 0.000 0.000 0.333 215 Y C -1.452 174.334 175.900 -0.189 0.000 1.208 215 Y CA -1.283 56.747 58.100 -0.116 0.000 1.055 215 Y CB 0.866 39.325 38.460 -0.002 0.000 1.304 215 Y HN 0.587 nan 8.280 nan 0.000 0.455 216 H N 1.191 120.267 119.070 0.009 0.000 2.517 216 H HA 0.686 5.242 4.556 0.000 0.000 0.317 216 H C -0.049 175.300 175.328 0.036 0.000 1.080 216 H CA 0.154 56.149 56.048 -0.090 0.000 1.301 216 H CB 1.451 31.165 29.762 -0.081 0.000 1.425 216 H HN 1.073 nan 8.280 nan 0.000 0.471 217 G N 1.319 110.202 108.800 0.138 0.000 3.003 217 G HA2 0.453 4.413 3.960 0.000 0.000 0.243 217 G HA3 0.453 4.413 3.960 0.000 0.000 0.243 217 G C -0.775 174.311 174.900 0.310 0.000 1.176 217 G CA -0.129 45.140 45.100 0.282 0.000 0.812 217 G HN 0.625 nan 8.290 nan 0.000 0.584 218 S N -1.549 114.403 115.700 0.419 0.000 2.720 218 S HA 0.712 5.182 4.470 0.000 0.000 0.287 218 S C -0.544 174.284 174.600 0.379 0.000 1.168 218 S CA -0.768 57.614 58.200 0.304 0.000 0.832 218 S CB 0.914 64.243 63.200 0.217 0.000 1.166 218 S HN 0.623 nan 8.310 nan 0.000 0.493 219 L N 1.479 122.834 121.223 0.219 0.000 2.461 219 L HA 0.259 4.599 4.340 0.000 0.000 0.272 219 L C 1.727 178.723 176.870 0.211 0.000 1.197 219 L CA 0.105 55.066 54.840 0.201 0.000 0.836 219 L CB 0.562 42.662 42.059 0.069 0.000 1.105 219 L HN 1.084 nan 8.230 nan 0.000 0.477 220 T N -3.162 111.528 114.554 0.226 0.000 3.144 220 T HA 0.066 4.416 4.350 0.000 0.000 0.249 220 T C 0.462 175.273 174.700 0.185 0.000 1.089 220 T CA -0.085 62.137 62.100 0.203 0.000 0.989 220 T CB 0.024 68.998 68.868 0.177 0.000 0.992 220 T HN 0.623 nan 8.240 nan 0.000 0.540 221 T N 1.556 116.103 114.554 -0.011 0.000 2.864 221 T HA 0.565 4.915 4.350 0.000 0.000 0.299 221 T C -3.149 171.204 174.700 -0.578 0.000 1.166 221 T CA -1.900 59.989 62.100 -0.352 0.000 1.007 221 T CB 1.704 70.436 68.868 -0.227 0.000 1.219 221 T HN -0.186 nan 8.240 nan 0.000 0.506 222 P HA 0.211 nan 4.420 nan 0.000 0.269 222 P C -1.958 174.971 177.300 -0.619 0.000 1.209 222 P CA -1.027 61.450 63.100 -1.038 0.000 0.776 222 P CB 0.123 30.659 31.700 -1.940 0.000 0.876 223 P HA 0.035 nan 4.420 nan 0.000 0.253 223 P C -0.511 176.712 177.300 -0.127 0.000 1.281 223 P CA 0.041 62.996 63.100 -0.242 0.000 0.792 223 P CB -0.602 31.092 31.700 -0.009 0.000 1.193 224 c N -1.198 117.313 118.600 -0.149 0.000 4.356 224 c HA -0.102 4.468 4.570 0.000 0.000 0.296 224 c C 0.777 174.894 174.090 0.045 0.000 1.424 224 c CA 0.713 57.036 56.329 -0.009 0.000 2.000 224 c CB -3.609 38.938 42.510 0.062 0.000 1.262 224 c HN 0.355 nan 8.230 nan 0.000 0.789 225 T N 1.313 115.879 114.554 0.020 0.000 2.908 225 T HA 0.105 4.455 4.350 0.000 0.000 0.301 225 T C 0.652 175.390 174.700 0.062 0.000 1.019 225 T CA 0.534 62.651 62.100 0.030 0.000 1.152 225 T CB 0.527 69.391 68.868 -0.006 0.000 0.966 225 T HN 0.558 nan 8.240 nan 0.000 0.540 226 E N 3.045 123.286 120.200 0.068 0.000 2.232 226 E HA 0.055 4.405 4.350 0.000 0.000 0.296 226 E C 0.620 177.264 176.600 0.073 0.000 1.372 226 E CA -0.324 56.130 56.400 0.091 0.000 1.527 226 E CB -0.152 29.603 29.700 0.091 0.000 1.424 226 E HN 0.569 nan 8.360 nan 0.000 0.485 227 N N -0.335 118.405 118.700 0.066 0.000 2.387 227 N HA 0.029 4.769 4.740 0.000 0.000 0.259 227 N C -0.795 174.751 175.510 0.061 0.000 1.369 227 N CA -0.168 52.919 53.050 0.062 0.000 0.867 227 N CB 0.449 38.960 38.487 0.041 0.000 1.341 227 N HN -0.091 nan 8.380 nan 0.000 0.495 228 V N 1.280 121.215 119.914 0.035 0.000 2.357 228 V HA 0.249 4.369 4.120 0.000 0.000 0.284 228 V C -0.344 175.668 176.094 -0.137 0.000 1.018 228 V CA -0.773 61.450 62.300 -0.127 0.000 0.841 228 V CB 0.919 32.581 31.823 -0.269 0.000 0.991 228 V HN 0.390 nan 8.190 nan 0.000 0.437 229 H N 4.380 123.274 119.070 -0.293 0.000 2.782 229 H HA 0.250 4.806 4.556 0.000 0.000 0.285 229 H C -1.056 173.883 175.328 -0.648 0.000 1.093 229 H CA -0.670 55.144 56.048 -0.390 0.000 1.410 229 H CB 0.463 30.088 29.762 -0.229 0.000 1.439 229 H HN 0.659 nan 8.280 nan 0.000 0.469 230 W N 5.710 126.688 121.300 -0.537 0.000 2.365 230 W HA 0.274 4.934 4.660 0.000 0.000 0.316 230 W C -1.004 175.089 176.519 -0.710 0.000 1.164 230 W CA -0.487 56.529 57.345 -0.548 0.000 1.204 230 W CB 0.662 29.706 29.460 -0.694 0.000 1.213 230 W HN 0.467 nan 8.180 nan 0.000 0.539 231 F N 2.818 122.713 119.950 -0.092 0.000 2.477 231 F HA 0.510 5.037 4.527 0.000 0.000 0.335 231 F C -0.347 175.451 175.800 -0.004 0.000 1.130 231 F CA -1.209 56.722 58.000 -0.115 0.000 0.948 231 F CB 1.127 39.873 39.000 -0.424 0.000 1.154 231 F HN -0.193 nan 8.300 nan 0.000 0.439 232 V N 5.161 125.227 119.914 0.254 0.000 2.378 232 V HA 0.359 4.480 4.120 0.000 0.000 0.288 232 V C 0.050 176.289 176.094 0.242 0.000 1.016 232 V CA -0.831 61.556 62.300 0.145 0.000 0.840 232 V CB 1.568 33.441 31.823 0.085 0.000 0.994 232 V HN 0.573 nan 8.190 nan 0.000 0.431 233 L N 3.475 124.745 121.223 0.078 0.000 2.426 233 L HA 0.315 4.655 4.340 0.000 0.000 0.271 233 L C 1.634 178.594 176.870 0.150 0.000 1.169 233 L CA 0.235 55.135 54.840 0.100 0.000 0.836 233 L CB 0.979 43.027 42.059 -0.018 0.000 1.112 233 L HN 0.793 nan 8.230 nan 0.000 0.465 234 A N 1.713 124.629 122.820 0.160 0.000 1.898 234 A HA -0.080 4.240 4.320 0.000 0.000 0.214 234 A C 0.834 178.591 177.584 0.287 0.000 1.183 234 A CA 0.615 52.795 52.037 0.238 0.000 0.622 234 A CB -0.228 18.739 19.000 -0.054 0.000 0.824 234 A HN 0.761 nan 8.150 nan 0.000 0.444 235 D N -1.831 118.675 120.400 0.177 0.000 2.344 235 D HA 0.442 5.082 4.640 0.000 0.000 0.244 235 D C -0.830 175.627 176.300 0.262 0.000 1.134 235 D CA -0.156 53.999 54.000 0.258 0.000 0.930 235 D CB 0.275 41.135 40.800 0.101 0.000 1.175 235 D HN 0.039 nan 8.370 nan 0.000 0.437 236 F N 0.618 120.590 119.950 0.036 0.000 2.507 236 F HA 0.372 4.899 4.527 0.000 0.000 0.327 236 F C 0.123 175.923 175.800 -0.002 0.000 1.068 236 F CA -1.081 56.944 58.000 0.041 0.000 0.965 236 F CB 1.484 40.504 39.000 0.032 0.000 1.192 236 F HN -0.016 nan 8.300 nan 0.000 0.476 237 V N 2.482 122.488 119.914 0.153 0.000 2.530 237 V HA 0.201 4.321 4.120 0.000 0.000 0.282 237 V C -0.179 175.930 176.094 0.025 0.000 1.048 237 V CA -0.966 61.378 62.300 0.075 0.000 0.997 237 V CB 0.817 32.688 31.823 0.079 0.000 0.987 237 V HN 0.542 nan 8.190 nan 0.000 0.477 238 K N 5.163 125.494 120.400 -0.115 0.000 2.267 238 K HA 0.505 4.825 4.320 0.000 0.000 0.282 238 K C -1.070 175.438 176.600 -0.154 0.000 1.078 238 K CA -0.561 55.530 56.287 -0.327 0.000 0.903 238 K CB 0.911 32.941 32.500 -0.784 0.000 1.111 238 K HN 0.283 nan 8.250 nan 0.000 0.475 239 L N 1.684 122.895 121.223 -0.020 0.000 2.322 239 L HA 0.320 4.660 4.340 0.000 0.000 0.269 239 L C 0.468 177.428 176.870 0.149 0.000 1.012 239 L CA -0.336 54.500 54.840 -0.006 0.000 0.815 239 L CB 1.731 43.741 42.059 -0.081 0.000 1.295 239 L HN 0.685 nan 8.230 nan 0.000 0.438 240 S N 1.392 117.155 115.700 0.106 0.000 2.603 240 S HA 0.299 4.769 4.470 0.000 0.000 0.268 240 S C 1.136 175.793 174.600 0.096 0.000 1.317 240 S CA -0.312 57.959 58.200 0.119 0.000 1.012 240 S CB 0.709 63.956 63.200 0.079 0.000 0.926 240 S HN 0.573 nan 8.310 nan 0.000 0.539 241 R N 0.515 121.063 120.500 0.081 0.000 2.096 241 R HA -0.074 4.266 4.340 0.000 0.000 0.235 241 R C 2.258 178.620 176.300 0.102 0.000 1.127 241 R CA 1.892 58.041 56.100 0.081 0.000 0.968 241 R CB -1.129 29.199 30.300 0.047 0.000 0.861 241 R HN 0.780 nan 8.270 nan 0.000 0.440 242 T N 1.040 115.636 114.554 0.070 0.000 2.746 242 T HA -0.178 4.172 4.350 0.000 0.000 0.267 242 T C 1.780 176.558 174.700 0.129 0.000 1.039 242 T CA 1.233 63.386 62.100 0.087 0.000 1.142 242 T CB -0.105 68.777 68.868 0.023 0.000 0.866 242 T HN 0.347 nan 8.240 nan 0.000 0.444 243 Q N 0.172 120.015 119.800 0.073 0.000 2.050 243 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 243 Q C 2.581 178.580 176.000 -0.002 0.000 0.980 243 Q CA 1.205 57.027 55.803 0.031 0.000 0.840 243 Q CB -0.376 28.365 28.738 0.004 0.000 0.898 243 Q HN 0.339 nan 8.270 nan 0.000 0.424 244 V N -0.317 119.614 119.914 0.029 0.000 2.295 244 V HA -0.255 3.865 4.120 0.000 0.000 0.246 244 V C 1.726 177.804 176.094 -0.027 0.000 1.049 244 V CA 1.892 64.195 62.300 0.004 0.000 1.024 244 V CB -0.652 31.214 31.823 0.071 0.000 0.648 244 V HN 0.537 nan 8.190 nan 0.000 0.447 245 W N 1.184 122.431 121.300 -0.088 0.000 2.338 245 W HA -0.212 4.448 4.660 0.000 0.000 0.304 245 W C 2.511 178.938 176.519 -0.154 0.000 1.212 245 W CA 2.060 59.348 57.345 -0.096 0.000 1.264 245 W CB -0.087 29.336 29.460 -0.061 0.000 1.142 245 W HN 0.093 nan 8.180 nan 0.000 0.512 246 K N -0.415 120.005 120.400 0.034 0.000 2.057 246 K HA -0.212 4.108 4.320 0.000 0.000 0.207 246 K C 1.921 178.260 176.600 -0.435 0.000 1.049 246 K CA 1.602 57.797 56.287 -0.153 0.000 0.931 246 K CB -0.836 31.661 32.500 -0.005 0.000 0.714 246 K HN 0.132 nan 8.250 nan 0.000 0.440 247 L N 1.991 122.940 121.223 -0.457 0.000 2.046 247 L HA -0.183 4.157 4.340 0.000 0.000 0.208 247 L C 1.582 177.743 176.870 -1.180 0.000 1.077 247 L CA 1.870 56.263 54.840 -0.745 0.000 0.747 247 L CB -0.232 41.443 42.059 -0.640 0.000 0.896 247 L HN 0.141 nan 8.230 nan 0.000 0.432 248 E N -0.900 118.720 120.200 -0.966 0.000 2.285 248 E HA -0.054 4.296 4.350 0.000 0.000 0.194 248 E C 0.812 177.035 176.600 -0.628 0.000 0.997 248 E CA 0.739 56.589 56.400 -0.916 0.000 0.845 248 E CB 0.005 29.420 29.700 -0.474 0.000 0.782 248 E HN 0.585 nan 8.360 nan 0.000 0.491 249 N N -0.616 117.624 118.700 -0.768 0.000 2.200 249 N HA 0.136 4.876 4.740 0.000 0.000 0.224 249 N C 0.480 175.693 175.510 -0.494 0.000 1.179 249 N CA 0.104 52.725 53.050 -0.715 0.000 0.877 249 N CB 1.264 38.940 38.487 -1.351 0.000 1.072 249 N HN -0.092 nan 8.380 nan 0.000 0.519 250 S N 0.221 115.669 115.700 -0.421 0.000 2.475 250 S HA 0.224 4.694 4.470 0.000 0.000 0.224 250 S C 0.389 174.857 174.600 -0.220 0.000 1.042 250 S CA 0.089 58.110 58.200 -0.300 0.000 0.935 250 S CB 0.664 63.677 63.200 -0.311 0.000 0.801 250 S HN 0.078 nan 8.310 nan 0.000 0.509 251 L N 2.182 123.313 121.223 -0.153 0.000 2.325 251 L HA 0.537 4.877 4.340 0.000 0.000 0.278 251 L C -0.758 176.075 176.870 -0.062 0.000 1.023 251 L CA -0.392 54.401 54.840 -0.078 0.000 0.811 251 L CB 1.155 43.254 42.059 0.067 0.000 1.249 251 L HN 0.047 nan 8.230 nan 0.000 0.431 252 L N 2.025 123.180 121.223 -0.113 0.000 2.352 252 L HA 0.521 4.861 4.340 0.000 0.000 0.269 252 L C 0.038 176.854 176.870 -0.090 0.000 1.034 252 L CA -0.660 54.133 54.840 -0.079 0.000 0.806 252 L CB 1.199 43.211 42.059 -0.079 0.000 1.244 252 L HN 0.682 nan 8.230 nan 0.000 0.447 253 D N -1.442 118.899 120.400 -0.098 0.000 2.539 253 D HA 0.134 4.774 4.640 0.000 0.000 0.276 253 D C 0.892 177.080 176.300 -0.187 0.000 1.206 253 D CA -0.137 53.722 54.000 -0.234 0.000 1.081 253 D CB 0.231 40.928 40.800 -0.172 0.000 1.142 253 D HN 0.439 nan 8.370 nan 0.000 0.595 254 H N -1.155 117.899 119.070 -0.026 0.000 2.457 254 H HA -0.001 4.555 4.556 0.000 0.000 0.294 254 H C 1.758 177.098 175.328 0.021 0.000 1.064 254 H CA 1.742 57.790 56.048 0.001 0.000 1.330 254 H CB -0.314 29.438 29.762 -0.016 0.000 1.395 254 H HN 0.567 nan 8.280 nan 0.000 0.541 255 R N 1.428 121.998 120.500 0.117 0.000 2.335 255 R HA 0.015 4.355 4.340 0.000 0.000 0.223 255 R C 1.006 177.346 176.300 0.067 0.000 0.940 255 R CA 0.694 56.844 56.100 0.082 0.000 1.086 255 R CB -1.138 29.202 30.300 0.067 0.000 1.073 255 R HN 0.502 nan 8.270 nan 0.000 0.504 256 N N -2.535 116.208 118.700 0.072 0.000 2.753 256 N HA -0.175 4.565 4.740 0.000 0.000 0.251 256 N C -0.129 175.415 175.510 0.058 0.000 1.097 256 N CA 1.689 54.792 53.050 0.089 0.000 0.786 256 N CB -1.749 36.801 38.487 0.104 0.000 1.137 256 N HN 0.998 nan 8.380 nan 0.000 0.566 257 K N -0.625 119.795 120.400 0.033 0.000 2.118 257 K HA 0.661 4.981 4.320 0.000 0.000 0.254 257 K C 0.437 177.042 176.600 0.008 0.000 0.961 257 K CA 0.226 56.527 56.287 0.023 0.000 0.876 257 K CB 0.289 32.805 32.500 0.027 0.000 1.077 257 K HN 0.248 nan 8.250 nan 0.000 0.440 258 T N 2.042 116.600 114.554 0.006 0.000 2.933 258 T HA 0.123 4.473 4.350 0.000 0.000 0.306 258 T C 0.632 175.361 174.700 0.047 0.000 1.045 258 T CA 0.237 62.341 62.100 0.007 0.000 1.143 258 T CB -0.380 68.483 68.868 -0.009 0.000 1.003 258 T HN 0.426 nan 8.240 nan 0.000 0.540 259 I N 3.234 123.860 120.570 0.094 0.000 2.505 259 I HA 0.308 4.478 4.170 0.000 0.000 0.287 259 I C 1.209 177.445 176.117 0.198 0.000 1.104 259 I CA 0.339 61.710 61.300 0.118 0.000 1.387 259 I CB -0.284 37.815 38.000 0.165 0.000 1.404 259 I HN 0.902 nan 8.210 nan 0.000 0.528 260 H N 2.901 122.020 119.070 0.082 0.000 2.661 260 H HA 0.579 5.135 4.556 0.000 0.000 0.243 260 H C -0.387 174.948 175.328 0.012 0.000 1.410 260 H CA -0.237 55.858 56.048 0.077 0.000 1.509 260 H CB -0.106 29.729 29.762 0.122 0.000 1.761 260 H HN 0.729 nan 8.280 nan 0.000 0.576 261 N N 0.132 118.807 118.700 -0.041 0.000 2.509 261 N HA 0.568 5.308 4.740 0.000 0.000 0.287 261 N C 0.286 175.782 175.510 -0.024 0.000 1.121 261 N CA -0.074 52.967 53.050 -0.016 0.000 0.977 261 N CB 0.611 39.101 38.487 0.004 0.000 1.167 261 N HN 1.207 nan 8.380 nan 0.000 0.476 262 D N 0.706 121.069 120.400 -0.063 0.000 2.363 262 D HA 0.453 5.093 4.640 0.000 0.000 0.263 262 D C 0.305 176.532 176.300 -0.121 0.000 1.258 262 D CA -0.128 53.750 54.000 -0.203 0.000 0.907 262 D CB -0.839 39.850 40.800 -0.184 0.000 1.107 262 D HN 0.720 nan 8.370 nan 0.000 0.495 263 Y N -0.029 120.294 120.300 0.039 0.000 2.550 263 Y HA 0.317 4.867 4.550 0.000 0.000 0.343 263 Y C 1.018 176.924 175.900 0.011 0.000 1.245 263 Y CA -1.284 56.832 58.100 0.026 0.000 1.462 263 Y CB 0.566 39.027 38.460 0.002 0.000 1.340 263 Y HN 0.531 nan 8.280 nan 0.000 0.604 264 R N 3.517 124.154 120.500 0.228 0.000 2.491 264 R HA 0.130 4.470 4.340 0.000 0.000 0.283 264 R C 0.181 176.572 176.300 0.151 0.000 1.072 264 R CA -0.588 55.584 56.100 0.120 0.000 1.048 264 R CB 0.498 30.885 30.300 0.145 0.000 0.983 264 R HN 1.037 nan 8.270 nan 0.000 0.450 265 R N 1.567 122.106 120.500 0.065 0.000 2.811 265 R HA 0.021 4.361 4.340 0.000 0.000 0.265 265 R C -0.251 176.035 176.300 -0.024 0.000 1.026 265 R CA 0.003 56.137 56.100 0.056 0.000 1.142 265 R CB -0.201 30.099 30.300 -0.001 0.000 1.027 265 R HN 0.621 nan 8.270 nan 0.000 0.465 266 T N 0.020 114.537 114.554 -0.062 0.000 2.926 266 T HA 0.076 4.426 4.350 0.000 0.000 0.307 266 T C -0.014 174.639 174.700 -0.079 0.000 1.059 266 T CA -0.693 61.344 62.100 -0.104 0.000 1.122 266 T CB 1.005 69.799 68.868 -0.122 0.000 0.972 266 T HN 0.517 nan 8.240 nan 0.000 0.545 267 Q N 1.399 121.150 119.800 -0.081 0.000 2.297 267 Q HA 0.464 4.804 4.340 0.000 0.000 0.268 267 Q C -2.572 173.394 176.000 -0.057 0.000 1.045 267 Q CA -2.428 53.345 55.803 -0.049 0.000 0.861 267 Q CB 1.182 29.914 28.738 -0.011 0.000 1.344 267 Q HN 0.524 nan 8.270 nan 0.000 0.452 268 P HA 0.057 nan 4.420 nan 0.000 0.268 268 P C 0.514 177.789 177.300 -0.041 0.000 1.205 268 P CA -0.244 62.828 63.100 -0.047 0.000 0.771 268 P CB 0.614 32.293 31.700 -0.035 0.000 0.858 269 L N 1.746 122.930 121.223 -0.065 0.000 2.141 269 L HA -0.138 4.202 4.340 0.000 0.000 0.209 269 L C 1.377 178.237 176.870 -0.018 0.000 1.094 269 L CA 1.459 56.267 54.840 -0.054 0.000 0.763 269 L CB -1.113 40.898 42.059 -0.081 0.000 0.908 269 L HN 0.493 nan 8.230 nan 0.000 0.437 270 N N -0.546 118.120 118.700 -0.057 0.000 1.504 270 N HA -0.351 4.389 4.740 0.000 0.000 0.155 270 N C 1.141 176.542 175.510 -0.181 0.000 0.736 270 N CA 2.126 55.117 53.050 -0.099 0.000 1.095 270 N CB -1.011 37.493 38.487 0.028 0.000 1.315 270 N HN 0.386 nan 8.380 nan 0.000 0.467 271 H N 1.445 120.532 119.070 0.027 0.000 2.539 271 H HA 0.295 4.851 4.556 0.000 0.000 0.269 271 H C 0.406 175.757 175.328 0.038 0.000 0.980 271 H CA 0.172 56.237 56.048 0.027 0.000 1.152 271 H CB 0.250 30.027 29.762 0.026 0.000 1.407 271 H HN 0.130 nan 8.280 nan 0.000 0.564 272 R N 0.618 121.190 120.500 0.120 0.000 2.531 272 R HA 0.384 4.724 4.340 0.000 0.000 0.273 272 R C -0.767 175.573 176.300 0.067 0.000 1.070 272 R CA -0.442 55.728 56.100 0.117 0.000 1.112 272 R CB 1.492 31.880 30.300 0.148 0.000 1.049 272 R HN -0.065 nan 8.270 nan 0.000 0.508 273 V N 2.847 122.808 119.914 0.078 0.000 2.487 273 V HA 0.196 4.316 4.120 0.000 0.000 0.298 273 V C -0.045 176.090 176.094 0.068 0.000 1.028 273 V CA -0.972 61.357 62.300 0.048 0.000 0.860 273 V CB 1.884 33.734 31.823 0.045 0.000 0.991 273 V HN 0.470 nan 8.190 nan 0.000 0.427 274 V N 4.636 124.571 119.914 0.035 0.000 2.572 274 V HA 0.216 4.336 4.120 0.000 0.000 0.291 274 V C 0.431 176.583 176.094 0.097 0.000 1.039 274 V CA 0.001 62.343 62.300 0.070 0.000 1.055 274 V CB 0.712 32.524 31.823 -0.018 0.000 0.969 274 V HN 0.907 nan 8.190 nan 0.000 0.482 275 E N 2.270 122.551 120.200 0.135 0.000 2.249 275 E HA 0.687 5.037 4.350 0.000 0.000 0.263 275 E C -0.586 176.085 176.600 0.118 0.000 0.950 275 E CA -0.521 55.941 56.400 0.103 0.000 0.827 275 E CB 2.134 31.882 29.700 0.080 0.000 1.220 275 E HN 0.808 nan 8.360 nan 0.000 0.411 276 S N 0.424 116.116 115.700 -0.014 0.000 2.570 276 S HA 0.289 4.759 4.470 0.000 0.000 0.286 276 S C -0.075 174.409 174.600 -0.192 0.000 1.099 276 S CA -0.990 57.068 58.200 -0.237 0.000 0.913 276 S CB 1.147 63.931 63.200 -0.693 0.000 1.085 276 S HN 0.640 nan 8.310 nan 0.000 0.480 277 N N 0.374 118.907 118.700 -0.278 0.000 2.279 277 N HA 0.218 4.958 4.740 0.000 0.000 0.226 277 N C -0.511 175.143 175.510 0.239 0.000 1.126 277 N CA -0.484 52.525 53.050 -0.069 0.000 0.846 277 N CB -0.618 37.656 38.487 -0.356 0.000 1.050 277 N HN 0.703 nan 8.380 nan 0.000 0.502 278 F N -2.552 117.399 119.950 0.002 0.000 2.619 278 F HA 0.757 5.284 4.527 0.000 0.000 0.308 278 F C -2.958 172.454 175.800 -0.646 0.000 1.097 278 F CA -2.537 55.270 58.000 -0.323 0.000 0.953 278 F CB 0.347 38.991 39.000 -0.592 0.000 1.287 278 F HN -0.316 nan 8.300 nan 0.000 0.446 279 P HA 0.000 nan 4.420 nan 0.000 0.216 279 P CA 0.000 62.597 63.100 -0.839 0.000 0.800 279 P CB 0.000 31.380 31.700 -0.534 0.000 0.726