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 1fmt_1_B DATA FIRST_RESID 2 DATA SEQUENCE ESLRIIFAGT PDFAARHLDA LLSSGHNVVG VFTQPDRPXX XXXXLMPSPV DATA SEQUENCE KVLAEEKGLP VFQPVSLRPQ ENQQLVAELQ ADVMVVVAYG LILPKAVLEM DATA SEQUENCE PRLGCINVHG SLLPRWRGAA PIQRSLWAGD AETGVTIMQM DVGLDTGDML DATA SEQUENCE YKLSCPITAE DTSGTLYDKL AELGPQGLIT TLKQLADGTA KPEVQDETLV DATA SEQUENCE TYAEKLSKEE ARIDWSLSAA QLERCIRAFN PWPMSWLEIE GQPVKVWKAS DATA SEQUENCE VIDTATNAAP GTILEANKQG IQVATGDGIL NLLSLQPAGK KAMSAQDLLN DATA SEQUENCE SRREWFVPGN RLV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.592 176.600 -0.013 0.000 1.382 2 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 2 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 3 S N 3.922 119.617 115.700 -0.008 0.000 2.438 3 S HA 0.478 4.948 4.470 -0.000 0.000 0.293 3 S C -0.390 174.222 174.600 0.020 0.000 1.141 3 S CA -0.556 57.642 58.200 -0.003 0.000 1.080 3 S CB 0.121 63.318 63.200 -0.006 0.000 0.978 3 S HN 0.369 nan 8.310 nan 0.000 0.479 4 L N 5.842 127.091 121.223 0.043 0.000 2.292 4 L HA 0.503 4.843 4.340 -0.000 0.000 0.284 4 L C 0.644 177.553 176.870 0.065 0.000 1.065 4 L CA -0.678 54.194 54.840 0.055 0.000 0.806 4 L CB 0.890 42.992 42.059 0.071 0.000 1.175 4 L HN 0.501 nan 8.230 nan 0.000 0.431 5 R N 4.484 125.014 120.500 0.050 0.000 2.316 5 R HA 0.470 4.810 4.340 -0.000 0.000 0.314 5 R C -0.785 175.552 176.300 0.062 0.000 1.069 5 R CA -0.153 55.980 56.100 0.056 0.000 0.959 5 R CB 0.582 30.908 30.300 0.044 0.000 0.987 5 R HN 0.506 nan 8.270 nan 0.000 0.446 6 I N 4.375 124.995 120.570 0.083 0.000 2.433 6 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 6 I C 0.006 176.189 176.117 0.110 0.000 1.001 6 I CA -0.748 60.604 61.300 0.087 0.000 1.119 6 I CB 1.902 39.964 38.000 0.103 0.000 1.289 6 I HN 0.406 nan 8.210 nan 0.000 0.438 7 I N 5.885 126.504 120.570 0.082 0.000 2.336 7 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 7 I C -0.781 175.406 176.117 0.116 0.000 0.991 7 I CA -0.465 60.903 61.300 0.113 0.000 1.227 7 I CB 1.260 39.262 38.000 0.004 0.000 1.366 7 I HN 0.397 nan 8.210 nan 0.000 0.466 8 F N 6.630 126.610 119.950 0.050 0.000 2.436 8 F HA 0.724 5.251 4.527 -0.000 0.000 0.340 8 F C -0.194 175.591 175.800 -0.026 0.000 1.113 8 F CA -0.475 57.524 58.000 -0.002 0.000 1.022 8 F CB 1.194 40.202 39.000 0.014 0.000 1.128 8 F HN 0.430 nan 8.300 nan 0.000 0.466 9 A N 4.369 126.704 122.820 -0.808 0.000 2.335 9 A HA 0.865 5.185 4.320 -0.000 0.000 0.304 9 A C -0.477 176.560 177.584 -0.911 0.000 1.118 9 A CA 0.014 51.557 52.037 -0.824 0.000 0.757 9 A CB 0.748 19.113 19.000 -1.059 0.000 1.188 9 A HN 1.347 nan 8.150 nan 0.000 0.460 10 G N -0.334 108.226 108.800 -0.400 0.000 2.387 10 G HA2 0.530 4.489 3.960 -0.000 0.000 0.294 10 G HA3 0.530 4.489 3.960 -0.000 0.000 0.294 10 G C -0.059 174.995 174.900 0.257 0.000 1.509 10 G CA 0.695 45.783 45.100 -0.019 0.000 0.806 10 G HN 1.459 nan 8.290 nan 0.000 0.546 11 T N -2.055 112.663 114.554 0.273 0.000 3.176 11 T HA 0.459 4.809 4.350 -0.000 0.000 0.259 11 T C -1.609 173.211 174.700 0.200 0.000 0.978 11 T CA 0.996 63.239 62.100 0.239 0.000 1.050 11 T CB 0.319 69.317 68.868 0.217 0.000 1.136 11 T HN 0.525 nan 8.240 nan 0.000 0.465 12 P HA 0.263 nan 4.420 nan 0.000 0.297 12 P C 0.155 177.595 177.300 0.233 0.000 1.303 12 P CA 0.090 63.299 63.100 0.182 0.000 0.753 12 P CB 0.833 32.631 31.700 0.163 0.000 1.281 13 D N -1.097 119.443 120.400 0.233 0.000 2.123 13 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 13 D C 1.731 178.246 176.300 0.359 0.000 0.992 13 D CA 1.273 55.431 54.000 0.264 0.000 0.833 13 D CB -0.734 40.232 40.800 0.277 0.000 0.954 13 D HN 0.202 nan 8.370 nan 0.000 0.455 14 F N 0.871 121.015 119.950 0.325 0.000 2.095 14 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 14 F C 2.218 178.235 175.800 0.362 0.000 1.104 14 F CA 1.788 59.995 58.000 0.345 0.000 1.232 14 F CB -0.677 38.548 39.000 0.375 0.000 0.987 14 F HN 0.062 nan 8.300 nan 0.000 0.475 15 A N -0.030 123.033 122.820 0.404 0.000 1.898 15 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 15 A C 2.402 180.197 177.584 0.351 0.000 1.181 15 A CA 1.586 53.873 52.037 0.416 0.000 0.620 15 A CB -1.523 17.734 19.000 0.427 0.000 0.819 15 A HN 0.456 nan 8.150 nan 0.000 0.442 16 A N 0.028 122.980 122.820 0.220 0.000 1.940 16 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 16 A C 2.222 179.797 177.584 -0.016 0.000 1.176 16 A CA 1.525 53.603 52.037 0.069 0.000 0.631 16 A CB -0.510 18.539 19.000 0.082 0.000 0.814 16 A HN 0.540 nan 8.150 nan 0.000 0.446 17 R N -1.433 119.077 120.500 0.016 0.000 2.120 17 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 17 R C 1.960 178.135 176.300 -0.208 0.000 1.123 17 R CA 1.689 57.725 56.100 -0.106 0.000 0.975 17 R CB -0.494 29.710 30.300 -0.160 0.000 0.866 17 R HN 0.724 nan 8.270 nan 0.000 0.446 18 H N 0.178 119.134 119.070 -0.191 0.000 2.403 18 H HA -0.053 4.503 4.556 -0.000 0.000 0.298 18 H C 1.791 176.916 175.328 -0.338 0.000 1.059 18 H CA 0.935 56.874 56.048 -0.181 0.000 1.363 18 H CB -0.109 29.654 29.762 0.001 0.000 1.410 18 H HN 0.009 nan 8.280 nan 0.000 0.528 19 L N 0.845 121.751 121.223 -0.528 0.000 2.046 19 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 19 L C 1.771 178.426 176.870 -0.358 0.000 1.077 19 L CA 1.883 56.248 54.840 -0.792 0.000 0.747 19 L CB -0.615 40.840 42.059 -1.007 0.000 0.896 19 L HN 0.184 nan 8.230 nan 0.000 0.432 20 D N -0.649 119.605 120.400 -0.244 0.000 2.104 20 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 20 D C 2.162 178.385 176.300 -0.127 0.000 0.994 20 D CA 1.565 55.475 54.000 -0.150 0.000 0.830 20 D CB -0.060 40.673 40.800 -0.113 0.000 0.959 20 D HN 0.455 nan 8.370 nan 0.000 0.452 21 A N 0.137 122.867 122.820 -0.150 0.000 1.883 21 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 21 A C 2.430 179.966 177.584 -0.079 0.000 1.186 21 A CA 1.348 53.314 52.037 -0.118 0.000 0.624 21 A CB -0.950 17.951 19.000 -0.165 0.000 0.822 21 A HN 0.383 nan 8.150 nan 0.000 0.444 22 L N -0.793 120.344 121.223 -0.144 0.000 2.046 22 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 22 L C 2.617 179.513 176.870 0.043 0.000 1.077 22 L CA 1.053 55.807 54.840 -0.143 0.000 0.747 22 L CB -0.585 41.340 42.059 -0.225 0.000 0.896 22 L HN 0.396 nan 8.230 nan 0.000 0.432 23 L N -1.057 120.147 121.223 -0.031 0.000 1.988 23 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 23 L C 2.774 179.652 176.870 0.014 0.000 1.071 23 L CA 1.244 56.079 54.840 -0.007 0.000 0.744 23 L CB -0.637 41.393 42.059 -0.049 0.000 0.893 23 L HN 0.168 nan 8.230 nan 0.000 0.433 24 S N 0.145 115.840 115.700 -0.007 0.000 2.380 24 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 24 S C 1.685 176.294 174.600 0.015 0.000 1.043 24 S CA 1.786 59.982 58.200 -0.005 0.000 1.038 24 S CB -0.463 62.724 63.200 -0.022 0.000 0.872 24 S HN 0.600 nan 8.310 nan 0.000 0.456 25 S N 0.989 116.724 115.700 0.059 0.000 2.768 25 S HA 0.429 4.899 4.470 -0.000 0.000 0.246 25 S C 0.867 175.484 174.600 0.030 0.000 1.006 25 S CA 0.056 58.297 58.200 0.069 0.000 1.075 25 S CB -0.666 62.621 63.200 0.146 0.000 0.786 25 S HN 0.707 nan 8.310 nan 0.000 0.468 26 G N 2.209 111.020 108.800 0.017 0.000 2.195 26 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.256 26 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.256 26 G C -0.246 174.591 174.900 -0.104 0.000 0.817 26 G CA 0.191 45.274 45.100 -0.029 0.000 1.235 26 G HN 0.741 nan 8.290 nan 0.000 0.358 27 H N 0.520 119.581 119.070 -0.015 0.000 2.670 27 H HA 0.313 4.869 4.556 -0.000 0.000 0.361 27 H C 0.118 175.448 175.328 0.003 0.000 1.169 27 H CA -0.946 55.099 56.048 -0.005 0.000 1.198 27 H CB 1.691 31.451 29.762 -0.003 0.000 1.700 27 H HN 0.293 nan 8.280 nan 0.000 0.542 28 N N 2.167 120.943 118.700 0.127 0.000 2.895 28 N HA 0.038 4.778 4.740 -0.000 0.000 0.277 28 N C -1.113 174.457 175.510 0.100 0.000 1.185 28 N CA -0.071 53.030 53.050 0.086 0.000 1.106 28 N CB -0.375 38.148 38.487 0.059 0.000 1.422 28 N HN 0.223 nan 8.380 nan 0.000 0.521 29 V N 3.562 123.534 119.914 0.096 0.000 2.372 29 V HA 0.037 4.157 4.120 -0.000 0.000 0.261 29 V C 1.631 177.788 176.094 0.106 0.000 1.055 29 V CA -0.406 61.957 62.300 0.104 0.000 0.930 29 V CB 0.840 32.711 31.823 0.081 0.000 1.031 29 V HN 0.452 nan 8.190 nan 0.000 0.479 30 V N 2.048 122.037 119.914 0.126 0.000 3.406 30 V HA 0.610 4.730 4.120 -0.000 0.000 0.263 30 V C 0.817 177.037 176.094 0.209 0.000 1.172 30 V CA 0.874 63.256 62.300 0.137 0.000 1.140 30 V CB -0.270 31.622 31.823 0.115 0.000 0.784 30 V HN 0.890 nan 8.190 nan 0.000 0.467 31 G N -1.020 107.934 108.800 0.257 0.000 2.596 31 G HA2 0.530 4.490 3.960 -0.000 0.000 0.296 31 G HA3 0.530 4.490 3.960 -0.000 0.000 0.296 31 G C -1.845 173.291 174.900 0.393 0.000 1.513 31 G CA -0.270 45.071 45.100 0.402 0.000 0.851 31 G HN 0.237 nan 8.290 nan 0.000 0.548 32 V N 1.280 121.405 119.914 0.352 0.000 2.483 32 V HA 0.606 4.726 4.120 -0.000 0.000 0.297 32 V C -1.037 175.228 176.094 0.286 0.000 1.027 32 V CA -0.677 61.823 62.300 0.333 0.000 0.855 32 V CB 1.328 33.277 31.823 0.210 0.000 0.995 32 V HN 0.580 nan 8.190 nan 0.000 0.424 33 F N 3.094 123.104 119.950 0.100 0.000 2.420 33 F HA 0.756 5.283 4.527 -0.000 0.000 0.342 33 F C 0.766 176.565 175.800 -0.001 0.000 1.113 33 F CA -0.214 57.815 58.000 0.047 0.000 1.059 33 F CB 2.140 41.037 39.000 -0.171 0.000 1.128 33 F HN 0.558 nan 8.300 nan 0.000 0.475 34 T N 0.419 115.151 114.554 0.296 0.000 2.838 34 T HA 0.396 4.746 4.350 -0.000 0.000 0.292 34 T C -0.751 174.172 174.700 0.372 0.000 1.113 34 T CA -1.280 61.025 62.100 0.341 0.000 1.008 34 T CB 1.495 70.487 68.868 0.206 0.000 1.259 34 T HN 0.201 nan 8.240 nan 0.000 0.520 35 Q N 0.910 120.880 119.800 0.284 0.000 2.394 35 Q HA 0.319 4.659 4.340 -0.000 0.000 0.248 35 Q C -2.415 173.650 176.000 0.108 0.000 0.992 35 Q CA -1.846 54.050 55.803 0.154 0.000 0.888 35 Q CB -0.055 28.733 28.738 0.084 0.000 1.257 35 Q HN 0.352 nan 8.270 nan 0.000 0.462 36 P HA -0.050 nan 4.420 nan 0.000 0.267 36 P C -0.782 176.539 177.300 0.035 0.000 1.200 36 P CA -0.023 63.106 63.100 0.048 0.000 0.772 36 P CB 0.458 32.179 31.700 0.034 0.000 0.855 37 D N 1.754 122.169 120.400 0.025 0.000 2.525 37 D HA 0.013 4.653 4.640 -0.000 0.000 0.235 37 D C 0.486 176.792 176.300 0.011 0.000 1.137 37 D CA 0.839 54.849 54.000 0.018 0.000 0.868 37 D CB 0.195 41.000 40.800 0.010 0.000 1.180 37 D HN 0.149 nan 8.370 nan 0.000 0.465 38 R N 2.459 122.964 120.500 0.008 0.000 2.460 38 R HA 0.375 4.715 4.340 -0.000 0.000 0.303 38 R C -2.132 174.165 176.300 -0.005 0.000 0.968 38 R CA -1.756 54.344 56.100 -0.001 0.000 0.889 38 R CB 1.209 31.507 30.300 -0.004 0.000 1.123 38 R HN 0.264 nan 8.270 nan 0.000 0.455 47 M N 4.396 123.998 119.600 0.002 0.000 2.318 47 M HA 0.535 5.015 4.480 -0.000 0.000 0.347 47 M C -2.362 173.945 176.300 0.012 0.000 1.175 47 M CA -2.420 52.884 55.300 0.006 0.000 1.075 47 M CB 1.035 33.638 32.600 0.006 0.000 1.614 47 M HN 0.161 nan 8.290 nan 0.000 0.456 48 P HA 0.209 nan 4.420 nan 0.000 0.277 48 P C -0.524 176.795 177.300 0.032 0.000 1.240 48 P CA -0.366 62.747 63.100 0.021 0.000 0.798 48 P CB 0.533 32.241 31.700 0.014 0.000 0.979 49 S N 1.652 117.381 115.700 0.048 0.000 2.593 49 S HA 0.182 4.652 4.470 -0.000 0.000 0.269 49 S C -1.704 172.936 174.600 0.068 0.000 1.334 49 S CA -0.828 57.411 58.200 0.066 0.000 1.015 49 S CB -0.222 63.036 63.200 0.097 0.000 0.912 49 S HN 0.261 nan 8.310 nan 0.000 0.541 50 P HA -0.100 nan 4.420 nan 0.000 0.216 50 P C 1.486 178.831 177.300 0.074 0.000 1.150 50 P CA 0.690 63.834 63.100 0.073 0.000 0.843 50 P CB -0.069 31.688 31.700 0.094 0.000 0.787 51 V N 0.175 120.155 119.914 0.110 0.000 2.358 51 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 51 V C 2.502 178.645 176.094 0.082 0.000 1.047 51 V CA 1.848 64.220 62.300 0.121 0.000 1.035 51 V CB -0.956 31.008 31.823 0.236 0.000 0.658 51 V HN 0.155 nan 8.190 nan 0.000 0.452 52 K N 0.018 120.465 120.400 0.078 0.000 2.026 52 K HA -0.162 4.157 4.320 -0.000 0.000 0.208 52 K C 2.062 178.672 176.600 0.017 0.000 1.048 52 K CA 1.727 58.040 56.287 0.043 0.000 0.929 52 K CB -0.224 32.299 32.500 0.038 0.000 0.713 52 K HN 0.298 nan 8.250 nan 0.000 0.439 53 V N 1.667 121.593 119.914 0.020 0.000 2.332 53 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 53 V C 2.320 178.413 176.094 -0.001 0.000 1.055 53 V CA 1.709 64.014 62.300 0.008 0.000 1.038 53 V CB -0.486 31.345 31.823 0.014 0.000 0.651 53 V HN 0.387 nan 8.190 nan 0.000 0.450 54 L N 0.842 122.066 121.223 0.000 0.000 2.027 54 L HA -0.040 4.300 4.340 -0.000 0.000 0.206 54 L C 2.477 179.331 176.870 -0.026 0.000 1.074 54 L CA 2.365 57.195 54.840 -0.018 0.000 0.745 54 L CB -1.021 41.020 42.059 -0.031 0.000 0.898 54 L HN 0.207 nan 8.230 nan 0.000 0.433 55 A N -0.735 122.073 122.820 -0.019 0.000 1.908 55 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 55 A C 2.163 179.730 177.584 -0.029 0.000 1.181 55 A CA 2.029 54.053 52.037 -0.022 0.000 0.627 55 A CB -0.650 18.349 19.000 -0.002 0.000 0.818 55 A HN 0.652 nan 8.150 nan 0.000 0.445 56 E N -0.510 119.674 120.200 -0.028 0.000 2.046 56 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 56 E C 1.989 178.573 176.600 -0.027 0.000 0.982 56 E CA 1.139 57.519 56.400 -0.033 0.000 0.800 56 E CB -0.239 29.442 29.700 -0.032 0.000 0.756 56 E HN 0.723 nan 8.360 nan 0.000 0.449 57 E N 0.633 120.820 120.200 -0.021 0.000 2.171 57 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 57 E C 1.547 178.134 176.600 -0.021 0.000 0.997 57 E CA 0.794 57.183 56.400 -0.019 0.000 0.810 57 E CB 0.145 29.835 29.700 -0.016 0.000 0.738 57 E HN -0.001 nan 8.360 nan 0.000 0.467 58 K N -0.519 119.866 120.400 -0.024 0.000 2.374 58 K HA 0.077 4.396 4.320 -0.000 0.000 0.196 58 K C 0.644 177.231 176.600 -0.022 0.000 1.023 58 K CA 0.559 56.832 56.287 -0.024 0.000 1.103 58 K CB 1.025 33.508 32.500 -0.029 0.000 0.848 58 K HN 0.219 nan 8.250 nan 0.000 0.528 59 G N 2.255 111.039 108.800 -0.026 0.000 2.295 59 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.287 59 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.287 59 G C -0.152 174.731 174.900 -0.029 0.000 1.055 59 G CA 0.132 45.215 45.100 -0.029 0.000 0.922 59 G HN 0.206 nan 8.290 nan 0.000 0.503 60 L N 0.600 121.803 121.223 -0.034 0.000 2.322 60 L HA 0.536 4.876 4.340 -0.000 0.000 0.279 60 L C -1.560 175.265 176.870 -0.074 0.000 1.036 60 L CA -2.518 52.307 54.840 -0.026 0.000 0.807 60 L CB 1.671 43.730 42.059 -0.001 0.000 1.226 60 L HN -0.031 nan 8.230 nan 0.000 0.433 61 P HA 0.087 nan 4.420 nan 0.000 0.271 61 P C -0.709 176.345 177.300 -0.410 0.000 1.233 61 P CA -0.068 62.866 63.100 -0.277 0.000 0.764 61 P CB 1.042 32.623 31.700 -0.198 0.000 0.825 62 V N 5.278 124.885 119.914 -0.513 0.000 2.472 62 V HA 0.411 4.531 4.120 -0.000 0.000 0.290 62 V C 0.000 175.650 176.094 -0.741 0.000 1.037 62 V CA -0.233 61.821 62.300 -0.410 0.000 0.908 62 V CB 0.626 32.327 31.823 -0.204 0.000 0.985 62 V HN 0.351 nan 8.190 nan 0.000 0.454 63 F N 2.418 122.153 119.950 -0.359 0.000 2.529 63 F HA 0.535 5.062 4.527 -0.000 0.000 0.320 63 F C 0.363 175.981 175.800 -0.303 0.000 1.118 63 F CA -0.526 57.178 58.000 -0.494 0.000 0.915 63 F CB 2.078 40.355 39.000 -1.204 0.000 1.161 63 F HN 0.370 nan 8.300 nan 0.000 0.445 64 Q N 3.839 123.654 119.800 0.025 0.000 2.656 64 Q HA 0.242 4.582 4.340 -0.000 0.000 0.389 64 Q C -2.512 173.571 176.000 0.138 0.000 0.883 64 Q CA -1.846 54.020 55.803 0.105 0.000 1.056 64 Q CB 0.913 29.688 28.738 0.062 0.000 1.391 64 Q HN 0.277 nan 8.270 nan 0.000 0.399 65 P HA -0.058 nan 4.420 nan 0.000 0.269 65 P C 1.069 178.455 177.300 0.143 0.000 1.209 65 P CA 0.057 63.267 63.100 0.183 0.000 0.776 65 P CB 1.354 33.209 31.700 0.258 0.000 0.876 66 V N -0.083 119.883 119.914 0.086 0.000 2.548 66 V HA 0.019 4.139 4.120 -0.000 0.000 0.249 66 V C 0.943 177.054 176.094 0.029 0.000 1.055 66 V CA 1.578 63.906 62.300 0.046 0.000 1.065 66 V CB -0.719 31.121 31.823 0.028 0.000 0.681 66 V HN 0.702 nan 8.190 nan 0.000 0.462 67 S N -1.744 113.986 115.700 0.050 0.000 2.570 67 S HA 0.639 5.109 4.470 -0.000 0.000 0.270 67 S C -0.554 174.085 174.600 0.066 0.000 1.149 67 S CA -0.684 57.535 58.200 0.032 0.000 0.837 67 S CB 1.956 65.165 63.200 0.015 0.000 1.124 67 S HN 0.211 nan 8.310 nan 0.000 0.465 68 L N 3.076 124.329 121.223 0.050 0.000 2.728 68 L HA 0.380 4.720 4.340 -0.000 0.000 0.238 68 L C 2.208 179.093 176.870 0.024 0.000 1.143 68 L CA -0.131 54.742 54.840 0.056 0.000 0.937 68 L CB -0.017 42.074 42.059 0.052 0.000 1.225 68 L HN 0.620 nan 8.230 nan 0.000 0.507 69 R N 0.545 121.055 120.500 0.016 0.000 2.073 69 R HA 0.016 4.356 4.340 -0.000 0.000 0.229 69 R C -1.359 174.948 176.300 0.011 0.000 1.120 69 R CA 0.246 56.350 56.100 0.007 0.000 0.967 69 R CB -1.273 29.028 30.300 0.002 0.000 0.862 69 R HN 0.213 nan 8.270 nan 0.000 0.436 70 P HA -0.013 nan 4.420 nan 0.000 0.267 70 P C 0.143 177.455 177.300 0.020 0.000 1.209 70 P CA 0.265 63.376 63.100 0.020 0.000 0.763 70 P CB 0.631 32.348 31.700 0.027 0.000 0.816 71 Q N 2.771 122.579 119.800 0.013 0.000 2.197 71 Q HA -0.253 4.087 4.340 -0.000 0.000 0.207 71 Q C 1.711 177.721 176.000 0.016 0.000 0.984 71 Q CA 1.690 57.499 55.803 0.010 0.000 0.869 71 Q CB -0.133 28.609 28.738 0.007 0.000 0.906 71 Q HN 0.617 nan 8.270 nan 0.000 0.426 72 E N -0.098 120.116 120.200 0.023 0.000 2.077 72 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 72 E C 1.316 177.941 176.600 0.042 0.000 0.989 72 E CA 1.116 57.534 56.400 0.030 0.000 0.800 72 E CB 0.115 29.834 29.700 0.032 0.000 0.746 72 E HN 0.317 nan 8.360 nan 0.000 0.452 73 N N 0.469 119.201 118.700 0.053 0.000 2.354 73 N HA -0.096 4.644 4.740 -0.000 0.000 0.179 73 N C 1.756 177.309 175.510 0.071 0.000 1.021 73 N CA 0.794 53.896 53.050 0.086 0.000 0.887 73 N CB -0.101 38.448 38.487 0.102 0.000 0.974 73 N HN 0.354 nan 8.380 nan 0.000 0.437 74 Q N 0.548 120.366 119.800 0.030 0.000 2.172 74 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 74 Q C 1.732 177.724 176.000 -0.013 0.000 0.964 74 Q CA 0.791 56.592 55.803 -0.004 0.000 0.855 74 Q CB -0.046 28.686 28.738 -0.010 0.000 0.918 74 Q HN 0.445 nan 8.270 nan 0.000 0.444 75 Q N 0.460 120.261 119.800 0.001 0.000 2.170 75 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 75 Q C 2.061 178.052 176.000 -0.015 0.000 0.976 75 Q CA 0.887 56.687 55.803 -0.005 0.000 0.858 75 Q CB -0.040 28.702 28.738 0.006 0.000 0.907 75 Q HN 0.386 nan 8.270 nan 0.000 0.433 76 L N -0.532 120.685 121.223 -0.009 0.000 2.079 76 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 76 L C 2.230 179.054 176.870 -0.077 0.000 1.081 76 L CA 0.841 55.640 54.840 -0.069 0.000 0.752 76 L CB -0.567 41.445 42.059 -0.080 0.000 0.896 76 L HN 0.116 nan 8.230 nan 0.000 0.433 77 V N -0.028 119.855 119.914 -0.051 0.000 2.323 77 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 77 V C 2.795 178.840 176.094 -0.081 0.000 1.041 77 V CA 1.657 63.881 62.300 -0.125 0.000 1.025 77 V CB -0.844 30.838 31.823 -0.236 0.000 0.656 77 V HN 0.451 nan 8.190 nan 0.000 0.451 78 A N -0.323 122.461 122.820 -0.060 0.000 1.917 78 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 78 A C 2.165 179.734 177.584 -0.025 0.000 1.182 78 A CA 2.157 54.171 52.037 -0.039 0.000 0.633 78 A CB -0.561 18.422 19.000 -0.027 0.000 0.819 78 A HN 0.627 nan 8.150 nan 0.000 0.448 79 E N -0.397 119.789 120.200 -0.023 0.000 2.153 79 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 79 E C 1.667 178.268 176.600 0.002 0.000 0.988 79 E CA 0.894 57.290 56.400 -0.008 0.000 0.811 79 E CB -0.258 29.439 29.700 -0.005 0.000 0.746 79 E HN 0.651 nan 8.360 nan 0.000 0.466 80 L N 0.530 121.748 121.223 -0.009 0.000 2.549 80 L HA -0.098 4.242 4.340 -0.000 0.000 0.229 80 L C 0.467 177.351 176.870 0.023 0.000 1.158 80 L CA 0.404 55.256 54.840 0.021 0.000 0.842 80 L CB -0.295 41.782 42.059 0.031 0.000 0.952 80 L HN 0.163 nan 8.230 nan 0.000 0.452 81 Q N -0.583 119.221 119.800 0.007 0.000 2.435 81 Q HA -0.209 4.131 4.340 -0.000 0.000 0.312 81 Q C 0.329 176.334 176.000 0.009 0.000 1.333 81 Q CA 0.237 56.044 55.803 0.007 0.000 0.883 81 Q CB -1.305 27.442 28.738 0.014 0.000 1.170 81 Q HN 0.562 nan 8.270 nan 0.000 0.443 82 A N 0.089 122.910 122.820 0.001 0.000 2.407 82 A HA 0.143 4.463 4.320 -0.000 0.000 0.248 82 A C 0.819 178.403 177.584 -0.001 0.000 1.082 82 A CA -0.027 52.013 52.037 0.004 0.000 0.785 82 A CB 0.428 19.421 19.000 -0.010 0.000 1.020 82 A HN 0.310 nan 8.150 nan 0.000 0.489 83 D N -0.335 120.070 120.400 0.009 0.000 2.301 83 D HA 0.150 4.790 4.640 -0.000 0.000 0.206 83 D C 0.034 176.335 176.300 0.002 0.000 0.979 83 D CA 1.220 55.225 54.000 0.008 0.000 0.874 83 D CB 0.812 41.623 40.800 0.018 0.000 0.968 83 D HN 0.278 nan 8.370 nan 0.000 0.510 84 V N 0.605 120.520 119.914 0.002 0.000 3.077 84 V HA 0.382 4.502 4.120 -0.000 0.000 0.299 84 V C -1.906 174.175 176.094 -0.021 0.000 1.276 84 V CA -0.825 61.470 62.300 -0.009 0.000 0.993 84 V CB 2.612 34.438 31.823 0.005 0.000 1.076 84 V HN -0.062 nan 8.190 nan 0.000 0.434 85 M N 6.009 125.577 119.600 -0.053 0.000 2.181 85 M HA 0.676 5.156 4.480 -0.000 0.000 0.323 85 M C -1.704 174.535 176.300 -0.101 0.000 1.004 85 M CA -0.512 54.732 55.300 -0.094 0.000 0.941 85 M CB 1.578 34.082 32.600 -0.160 0.000 1.579 85 M HN 0.519 nan 8.290 nan 0.000 0.427 86 V N 5.987 125.840 119.914 -0.100 0.000 2.383 86 V HA 0.400 4.519 4.120 -0.000 0.000 0.275 86 V C -0.472 175.410 176.094 -0.354 0.000 1.036 86 V CA -0.578 61.648 62.300 -0.122 0.000 0.889 86 V CB 1.365 33.212 31.823 0.039 0.000 0.985 86 V HN 0.663 nan 8.190 nan 0.000 0.459 87 V N 6.027 125.769 119.914 -0.287 0.000 2.409 87 V HA 0.544 4.664 4.120 -0.000 0.000 0.291 87 V C -0.385 175.560 176.094 -0.249 0.000 1.020 87 V CA -0.477 61.627 62.300 -0.326 0.000 0.848 87 V CB 1.868 33.603 31.823 -0.146 0.000 0.990 87 V HN 0.600 nan 8.190 nan 0.000 0.430 88 V N 3.588 123.310 119.914 -0.320 0.000 2.488 88 V HA 0.670 4.790 4.120 -0.000 0.000 0.293 88 V C 0.450 176.570 176.094 0.042 0.000 1.027 88 V CA -0.283 61.943 62.300 -0.124 0.000 0.862 88 V CB 1.307 33.014 31.823 -0.194 0.000 1.008 88 V HN 1.305 nan 8.190 nan 0.000 0.428 89 A N 3.990 126.887 122.820 0.130 0.000 2.610 89 A HA -0.248 4.072 4.320 -0.000 0.000 0.299 89 A C -0.409 177.289 177.584 0.190 0.000 1.487 89 A CA 0.903 53.038 52.037 0.162 0.000 0.743 89 A CB -1.796 17.344 19.000 0.233 0.000 1.070 89 A HN 1.528 nan 8.150 nan 0.000 0.439 90 Y N 0.034 120.329 120.300 -0.009 0.000 2.328 90 Y HA 0.512 5.062 4.550 -0.000 0.000 0.337 90 Y C 1.096 176.996 175.900 0.000 0.000 1.008 90 Y CA -0.855 57.237 58.100 -0.013 0.000 1.129 90 Y CB 1.148 39.572 38.460 -0.061 0.000 1.185 90 Y HN 0.433 nan 8.280 nan 0.000 0.476 91 G N 6.498 115.167 108.800 -0.219 0.000 3.210 91 G HA2 0.190 4.150 3.960 -0.000 0.000 0.220 91 G HA3 0.190 4.150 3.960 -0.000 0.000 0.220 91 G C -0.219 174.464 174.900 -0.362 0.000 1.200 91 G CA -0.115 44.841 45.100 -0.239 0.000 0.834 91 G HN 0.485 nan 8.290 nan 0.000 0.524 92 L N 0.770 121.615 121.223 -0.629 0.000 2.342 92 L HA 0.466 4.806 4.340 -0.000 0.000 0.271 92 L C -0.357 176.389 176.870 -0.208 0.000 1.008 92 L CA -1.325 53.258 54.840 -0.429 0.000 0.818 92 L CB 2.130 43.858 42.059 -0.552 0.000 1.296 92 L HN -0.117 nan 8.230 nan 0.000 0.427 93 I N 3.237 123.742 120.570 -0.108 0.000 2.441 93 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 93 I C 0.194 176.298 176.117 -0.022 0.000 1.049 93 I CA -0.212 61.061 61.300 -0.046 0.000 1.381 93 I CB 0.997 38.976 38.000 -0.035 0.000 1.409 93 I HN 0.358 nan 8.210 nan 0.000 0.523 94 L N 8.448 129.671 121.223 -0.000 0.000 2.261 94 L HA 0.300 4.640 4.340 -0.000 0.000 0.289 94 L C -1.857 175.004 176.870 -0.014 0.000 1.059 94 L CA -1.685 53.155 54.840 -0.000 0.000 0.816 94 L CB 0.600 42.657 42.059 -0.003 0.000 1.191 94 L HN 0.334 nan 8.230 nan 0.000 0.431 95 P HA -0.019 nan 4.420 nan 0.000 0.269 95 P C 0.322 177.610 177.300 -0.021 0.000 1.215 95 P CA -0.337 62.753 63.100 -0.017 0.000 0.780 95 P CB 1.099 32.790 31.700 -0.015 0.000 0.898 96 K N 1.939 122.328 120.400 -0.017 0.000 2.160 96 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 96 K C 1.813 178.399 176.600 -0.023 0.000 1.047 96 K CA 1.764 58.040 56.287 -0.019 0.000 0.930 96 K CB -0.530 31.962 32.500 -0.014 0.000 0.720 96 K HN 0.492 nan 8.250 nan 0.000 0.450 97 A N 0.418 123.225 122.820 -0.023 0.000 1.902 97 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 97 A C 2.187 179.749 177.584 -0.036 0.000 1.181 97 A CA 1.619 53.641 52.037 -0.025 0.000 0.623 97 A CB -0.446 18.541 19.000 -0.021 0.000 0.818 97 A HN 0.176 nan 8.150 nan 0.000 0.443 98 V N -0.503 119.384 119.914 -0.045 0.000 2.379 98 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 98 V C 2.402 178.454 176.094 -0.071 0.000 1.044 98 V CA 1.543 63.801 62.300 -0.070 0.000 1.036 98 V CB -0.735 31.038 31.823 -0.083 0.000 0.664 98 V HN 0.466 nan 8.190 nan 0.000 0.453 99 L N 1.007 122.198 121.223 -0.053 0.000 2.129 99 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 99 L C 2.356 179.201 176.870 -0.042 0.000 1.087 99 L CA 2.095 56.907 54.840 -0.047 0.000 0.757 99 L CB -0.755 41.285 42.059 -0.032 0.000 0.896 99 L HN 0.648 nan 8.230 nan 0.000 0.434 100 E N -2.936 117.241 120.200 -0.038 0.000 2.481 100 E HA -0.005 4.345 4.350 -0.000 0.000 0.198 100 E C 1.920 178.500 176.600 -0.034 0.000 1.027 100 E CA -0.036 56.345 56.400 -0.031 0.000 0.900 100 E CB -0.087 29.599 29.700 -0.023 0.000 0.993 100 E HN 0.430 nan 8.360 nan 0.000 0.482 101 M N 1.102 120.674 119.600 -0.046 0.000 2.099 101 M HA 0.052 4.531 4.480 -0.000 0.000 0.262 101 M C -1.304 174.970 176.300 -0.043 0.000 1.067 101 M CA 0.839 56.111 55.300 -0.047 0.000 1.124 101 M CB -1.126 31.435 32.600 -0.064 0.000 1.353 101 M HN -0.023 nan 8.290 nan 0.000 0.410 102 P HA 0.031 nan 4.420 nan 0.000 0.271 102 P C 0.065 177.351 177.300 -0.024 0.000 1.216 102 P CA 0.245 63.323 63.100 -0.038 0.000 0.776 102 P CB 0.447 32.119 31.700 -0.047 0.000 0.881 103 R N 2.816 123.307 120.500 -0.015 0.000 2.113 103 R HA -0.157 4.183 4.340 -0.000 0.000 0.244 103 R C 0.994 177.289 176.300 -0.008 0.000 1.142 103 R CA 1.720 57.815 56.100 -0.009 0.000 0.953 103 R CB -0.480 29.818 30.300 -0.003 0.000 0.860 103 R HN 0.479 nan 8.270 nan 0.000 0.438 104 L N 0.249 121.468 121.223 -0.008 0.000 2.700 104 L HA 0.267 4.607 4.340 -0.000 0.000 0.234 104 L C 0.983 177.847 176.870 -0.011 0.000 1.156 104 L CA 0.102 54.938 54.840 -0.005 0.000 0.946 104 L CB 0.337 42.397 42.059 0.001 0.000 1.216 104 L HN 0.589 nan 8.230 nan 0.000 0.493 105 G N -0.043 108.745 108.800 -0.020 0.000 2.593 105 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.237 105 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.237 105 G C -0.445 174.433 174.900 -0.037 0.000 1.312 105 G CA -0.390 44.693 45.100 -0.027 0.000 0.896 105 G HN 0.195 nan 8.290 nan 0.000 0.574 106 C N 0.211 119.487 119.300 -0.040 0.000 2.379 106 C HA 0.752 5.212 4.460 -0.000 0.000 0.323 106 C C 0.257 175.227 174.990 -0.033 0.000 1.262 106 C CA -0.830 58.157 59.018 -0.051 0.000 1.581 106 C CB 0.525 28.225 27.740 -0.066 0.000 2.221 106 C HN 0.624 nan 8.230 nan 0.000 0.497 107 I N 3.571 124.121 120.570 -0.034 0.000 2.493 107 I HA 0.473 4.643 4.170 -0.000 0.000 0.298 107 I C -0.040 176.065 176.117 -0.020 0.000 0.998 107 I CA -0.128 61.165 61.300 -0.012 0.000 1.137 107 I CB 1.403 39.403 38.000 0.001 0.000 1.310 107 I HN 0.762 nan 8.210 nan 0.000 0.445 108 N N 4.104 122.810 118.700 0.011 0.000 2.240 108 N HA 0.499 5.239 4.740 -0.000 0.000 0.302 108 N C -1.758 173.792 175.510 0.066 0.000 1.106 108 N CA -0.364 52.698 53.050 0.020 0.000 0.778 108 N CB 2.793 41.306 38.487 0.044 0.000 1.431 108 N HN 0.234 nan 8.380 nan 0.000 0.479 109 V N 3.467 123.417 119.914 0.059 0.000 2.311 109 V HA 0.211 4.331 4.120 -0.000 0.000 0.275 109 V C 0.028 176.249 176.094 0.212 0.000 1.022 109 V CA -0.643 61.727 62.300 0.117 0.000 0.830 109 V CB 0.477 32.293 31.823 -0.013 0.000 1.012 109 V HN 0.618 nan 8.190 nan 0.000 0.452 110 H N 3.838 122.988 119.070 0.134 0.000 2.467 110 H HA 0.324 4.880 4.556 -0.000 0.000 0.326 110 H C 0.851 176.269 175.328 0.150 0.000 1.094 110 H CA -0.209 55.912 56.048 0.122 0.000 1.253 110 H CB 2.066 31.875 29.762 0.079 0.000 1.439 110 H HN 0.717 nan 8.280 nan 0.000 0.479 111 G N 3.915 112.455 108.800 -0.433 0.000 3.392 111 G HA2 0.157 4.117 3.960 -0.000 0.000 0.247 111 G HA3 0.157 4.117 3.960 -0.000 0.000 0.247 111 G C -0.221 174.587 174.900 -0.153 0.000 1.161 111 G CA 0.435 45.397 45.100 -0.230 0.000 1.739 111 G HN 0.605 nan 8.290 nan 0.000 0.619 112 S N -0.972 114.749 115.700 0.035 0.000 2.611 112 S HA 0.480 4.950 4.470 -0.000 0.000 0.268 112 S C -0.849 173.895 174.600 0.240 0.000 1.156 112 S CA -0.960 57.368 58.200 0.214 0.000 0.817 112 S CB 0.989 64.425 63.200 0.393 0.000 1.122 112 S HN 0.067 nan 8.310 nan 0.000 0.466 113 L N 2.239 123.583 121.223 0.201 0.000 2.358 113 L HA 0.371 4.711 4.340 -0.000 0.000 0.274 113 L C -0.179 176.743 176.870 0.085 0.000 1.136 113 L CA -0.527 54.384 54.840 0.119 0.000 0.970 113 L CB -0.116 41.992 42.059 0.082 0.000 1.314 113 L HN 0.545 nan 8.230 nan 0.000 0.427 114 L N 4.922 126.196 121.223 0.086 0.000 2.492 114 L HA 0.036 4.376 4.340 -0.000 0.000 0.280 114 L C -0.889 175.955 176.870 -0.043 0.000 1.240 114 L CA -1.014 53.823 54.840 -0.004 0.000 0.831 114 L CB 0.318 42.354 42.059 -0.038 0.000 1.100 114 L HN 0.374 nan 8.230 nan 0.000 0.505 115 P HA -0.046 nan 4.420 nan 0.000 0.242 115 P C 0.125 177.291 177.300 -0.223 0.000 1.197 115 P CA 0.464 63.476 63.100 -0.147 0.000 0.765 115 P CB 0.100 31.721 31.700 -0.132 0.000 0.936 116 R N -0.190 120.177 120.500 -0.221 0.000 2.438 116 R HA 0.118 4.458 4.340 -0.000 0.000 0.287 116 R C -0.264 175.869 176.300 -0.279 0.000 1.077 116 R CA -0.061 55.778 56.100 -0.435 0.000 1.034 116 R CB -0.192 29.853 30.300 -0.426 0.000 0.993 116 R HN 0.027 nan 8.270 nan 0.000 0.459 117 W N 1.224 122.518 121.300 -0.010 0.000 5.324 117 W HA -0.261 4.399 4.660 -0.000 0.000 0.404 117 W C -0.081 176.463 176.519 0.042 0.000 1.566 117 W CA -0.119 57.250 57.345 0.041 0.000 0.927 117 W CB -1.336 28.192 29.460 0.113 0.000 2.757 117 W HN 0.537 nan 8.180 nan 0.000 1.382 118 R N 1.033 121.465 120.500 -0.113 0.000 2.694 118 R HA 0.552 4.892 4.340 -0.000 0.000 0.268 118 R C 1.057 177.366 176.300 0.015 0.000 1.061 118 R CA 1.304 57.242 56.100 -0.271 0.000 1.133 118 R CB 0.523 30.415 30.300 -0.680 0.000 1.020 118 R HN 0.365 nan 8.270 nan 0.000 0.475 119 G N -0.126 108.749 108.800 0.125 0.000 2.466 119 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.316 119 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.316 119 G C 0.214 175.250 174.900 0.227 0.000 1.270 119 G CA -0.253 44.982 45.100 0.225 0.000 0.982 119 G HN 0.642 nan 8.290 nan 0.000 0.506 120 A N -0.789 122.121 122.820 0.150 0.000 1.929 120 A HA 0.555 4.875 4.320 -0.000 0.000 0.216 120 A C 1.987 179.589 177.584 0.031 0.000 1.176 120 A CA 2.566 54.648 52.037 0.075 0.000 0.628 120 A CB -0.335 18.687 19.000 0.037 0.000 0.816 120 A HN 2.471 nan 8.150 nan 0.000 0.444 121 A N -0.415 122.425 122.820 0.033 0.000 3.201 121 A HA 0.529 4.849 4.320 -0.000 0.000 0.312 121 A C -1.251 176.296 177.584 -0.061 0.000 1.011 121 A CA -0.731 51.287 52.037 -0.031 0.000 0.987 121 A CB 0.281 19.248 19.000 -0.056 0.000 1.060 121 A HN 0.288 nan 8.150 nan 0.000 0.505 122 P HA -0.176 nan 4.420 nan 0.000 0.217 122 P C 1.531 178.729 177.300 -0.170 0.000 1.150 122 P CA 1.007 64.094 63.100 -0.022 0.000 0.832 122 P CB 0.192 31.917 31.700 0.041 0.000 0.787 123 I N -0.508 119.985 120.570 -0.128 0.000 2.202 123 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 123 I C 2.675 178.729 176.117 -0.104 0.000 1.091 123 I CA 1.505 62.749 61.300 -0.093 0.000 1.368 123 I CB -0.707 37.272 38.000 -0.035 0.000 1.058 123 I HN -0.084 nan 8.210 nan 0.000 0.410 124 Q N 0.338 120.085 119.800 -0.089 0.000 2.079 124 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 124 Q C 2.321 178.267 176.000 -0.089 0.000 0.974 124 Q CA 1.224 57.007 55.803 -0.033 0.000 0.840 124 Q CB -0.154 28.600 28.738 0.027 0.000 0.898 124 Q HN 0.252 nan 8.270 nan 0.000 0.430 125 R N 0.169 120.489 120.500 -0.299 0.000 2.092 125 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 125 R C 2.415 178.251 176.300 -0.774 0.000 1.119 125 R CA 1.466 57.250 56.100 -0.527 0.000 0.970 125 R CB -0.945 28.809 30.300 -0.910 0.000 0.864 125 R HN 0.457 nan 8.270 nan 0.000 0.440 126 S N 0.912 116.085 115.700 -0.878 0.000 2.368 126 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 126 S C 2.117 176.658 174.600 -0.098 0.000 1.030 126 S CA 0.928 58.866 58.200 -0.437 0.000 0.999 126 S CB -0.542 62.566 63.200 -0.153 0.000 0.844 126 S HN 0.278 nan 8.310 nan 0.000 0.459 127 L N -0.373 120.798 121.223 -0.086 0.000 2.023 127 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 127 L C 2.500 179.350 176.870 -0.034 0.000 1.073 127 L CA 1.770 56.590 54.840 -0.033 0.000 0.745 127 L CB -0.457 41.590 42.059 -0.021 0.000 0.900 127 L HN 0.597 nan 8.230 nan 0.000 0.435 128 W N 0.822 121.995 121.300 -0.211 0.000 2.321 128 W HA -0.286 4.374 4.660 -0.000 0.000 0.306 128 W C 2.138 178.579 176.519 -0.130 0.000 1.217 128 W CA 2.043 59.255 57.345 -0.220 0.000 1.257 128 W CB -0.265 29.071 29.460 -0.206 0.000 1.145 128 W HN 0.196 nan 8.180 nan 0.000 0.509 129 A N 0.136 122.838 122.820 -0.197 0.000 2.168 129 A HA 0.284 4.604 4.320 -0.000 0.000 0.215 129 A C 1.884 179.364 177.584 -0.173 0.000 1.152 129 A CA 1.426 53.288 52.037 -0.291 0.000 0.716 129 A CB -1.163 18.005 19.000 0.279 0.000 0.794 129 A HN 1.098 nan 8.150 nan 0.000 0.465 130 G N -0.355 108.374 108.800 -0.118 0.000 2.132 130 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.234 130 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.234 130 G C -0.504 174.401 174.900 0.007 0.000 0.989 130 G CA 0.087 45.142 45.100 -0.075 0.000 0.676 130 G HN 0.452 nan 8.290 nan 0.000 0.522 131 D N -0.165 120.280 120.400 0.075 0.000 2.443 131 D HA 0.501 5.141 4.640 -0.000 0.000 0.239 131 D C 1.498 177.837 176.300 0.066 0.000 1.136 131 D CA 0.688 54.758 54.000 0.117 0.000 0.879 131 D CB 1.005 41.939 40.800 0.223 0.000 1.195 131 D HN 0.414 nan 8.370 nan 0.000 0.443 132 A N 2.799 125.652 122.820 0.056 0.000 2.067 132 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 132 A C 0.622 178.232 177.584 0.044 0.000 1.156 132 A CA 1.104 53.163 52.037 0.037 0.000 0.683 132 A CB -0.244 18.773 19.000 0.029 0.000 0.808 132 A HN 0.700 nan 8.150 nan 0.000 0.455 133 E N -2.665 117.573 120.200 0.063 0.000 2.416 133 E HA 0.542 4.891 4.350 -0.000 0.000 0.280 133 E C -0.788 175.869 176.600 0.094 0.000 1.055 133 E CA -0.397 56.041 56.400 0.064 0.000 0.825 133 E CB 0.856 30.585 29.700 0.048 0.000 1.312 133 E HN 0.093 nan 8.360 nan 0.000 0.452 134 T N -1.402 113.205 114.554 0.088 0.000 2.573 134 T HA 0.945 5.295 4.350 -0.000 0.000 0.259 134 T C 0.433 175.186 174.700 0.087 0.000 0.886 134 T CA -0.465 61.703 62.100 0.113 0.000 1.110 134 T CB 1.250 70.182 68.868 0.107 0.000 1.421 134 T HN 1.149 nan 8.240 nan 0.000 0.523 135 G N -0.558 108.299 108.800 0.095 0.000 2.344 135 G HA2 0.484 4.444 3.960 -0.000 0.000 0.282 135 G HA3 0.484 4.444 3.960 -0.000 0.000 0.282 135 G C -1.545 173.421 174.900 0.110 0.000 1.281 135 G CA -0.097 45.053 45.100 0.085 0.000 0.877 135 G HN 1.658 nan 8.290 nan 0.000 0.494 136 V N -2.888 117.097 119.914 0.119 0.000 2.864 136 V HA 0.967 5.087 4.120 -0.000 0.000 0.314 136 V C -0.354 175.828 176.094 0.147 0.000 1.073 136 V CA -0.608 61.788 62.300 0.161 0.000 0.956 136 V CB 1.659 33.612 31.823 0.217 0.000 1.023 136 V HN 1.046 nan 8.190 nan 0.000 0.435 137 T N 4.160 118.823 114.554 0.182 0.000 2.841 137 T HA 0.674 5.024 4.350 -0.000 0.000 0.285 137 T C -0.693 174.116 174.700 0.180 0.000 0.991 137 T CA -0.058 62.137 62.100 0.158 0.000 0.966 137 T CB 1.179 70.137 68.868 0.151 0.000 0.962 137 T HN 0.595 nan 8.240 nan 0.000 0.438 138 I N 3.919 124.597 120.570 0.180 0.000 2.312 138 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 138 I C 0.082 176.271 176.117 0.120 0.000 1.031 138 I CA -0.154 61.243 61.300 0.161 0.000 1.293 138 I CB 0.944 39.053 38.000 0.182 0.000 1.403 138 I HN 0.527 nan 8.210 nan 0.000 0.484 139 M N 5.131 124.785 119.600 0.090 0.000 2.535 139 M HA 0.451 4.931 4.480 -0.000 0.000 0.314 139 M C -1.018 175.302 176.300 0.034 0.000 1.153 139 M CA -0.738 54.595 55.300 0.055 0.000 0.924 139 M CB 1.674 34.298 32.600 0.040 0.000 1.710 139 M HN 0.359 nan 8.290 nan 0.000 0.451 140 Q N 4.123 123.936 119.800 0.022 0.000 2.323 140 Q HA 0.300 4.640 4.340 -0.000 0.000 0.257 140 Q C -0.761 175.239 176.000 0.000 0.000 1.022 140 Q CA 0.249 56.058 55.803 0.010 0.000 0.919 140 Q CB 0.866 29.608 28.738 0.008 0.000 1.220 140 Q HN 0.791 nan 8.270 nan 0.000 0.427 141 M N 1.754 121.351 119.600 -0.005 0.000 2.252 141 M HA -0.015 4.465 4.480 -0.000 0.000 0.333 141 M C 0.299 176.592 176.300 -0.011 0.000 1.111 141 M CA 0.832 56.127 55.300 -0.009 0.000 1.140 141 M CB 0.323 32.916 32.600 -0.013 0.000 1.538 141 M HN 0.401 nan 8.290 nan 0.000 0.448 142 D N 0.068 120.462 120.400 -0.011 0.000 2.585 142 D HA 0.394 5.034 4.640 -0.000 0.000 0.254 142 D C 0.523 176.819 176.300 -0.007 0.000 1.067 142 D CA -0.533 53.461 54.000 -0.010 0.000 1.090 142 D CB 1.739 42.533 40.800 -0.010 0.000 1.408 142 D HN 0.356 nan 8.370 nan 0.000 0.554 143 V N -1.309 118.602 119.914 -0.005 0.000 3.129 143 V HA 0.384 4.504 4.120 -0.000 0.000 0.259 143 V C 1.087 177.183 176.094 0.002 0.000 1.116 143 V CA 0.805 63.103 62.300 -0.003 0.000 1.127 143 V CB -0.798 31.022 31.823 -0.005 0.000 0.742 143 V HN 0.370 nan 8.190 nan 0.000 0.474 144 G N 0.447 109.250 108.800 0.005 0.000 2.537 144 G HA2 0.444 4.404 3.960 -0.000 0.000 0.273 144 G HA3 0.444 4.404 3.960 -0.000 0.000 0.273 144 G C -0.676 174.236 174.900 0.020 0.000 1.189 144 G CA -0.603 44.507 45.100 0.016 0.000 0.881 144 G HN 0.348 nan 8.290 nan 0.000 0.535 145 L N 1.076 122.327 121.223 0.046 0.000 2.515 145 L HA 0.218 4.558 4.340 -0.000 0.000 0.281 145 L C 0.045 176.918 176.870 0.005 0.000 1.131 145 L CA -0.081 54.791 54.840 0.054 0.000 0.905 145 L CB -0.528 41.605 42.059 0.122 0.000 1.246 145 L HN 0.632 nan 8.230 nan 0.000 0.463 146 D N 2.069 122.436 120.400 -0.055 0.000 2.772 146 D HA -0.212 4.428 4.640 -0.000 0.000 0.233 146 D C 1.034 177.245 176.300 -0.149 0.000 1.143 146 D CA 1.319 55.219 54.000 -0.167 0.000 0.700 146 D CB -1.116 39.468 40.800 -0.360 0.000 1.076 146 D HN 0.852 nan 8.370 nan 0.000 0.430 147 T N -3.897 110.613 114.554 -0.073 0.000 3.040 147 T HA 0.343 4.693 4.350 -0.000 0.000 0.250 147 T C 1.218 175.893 174.700 -0.042 0.000 1.058 147 T CA 0.218 62.286 62.100 -0.053 0.000 0.988 147 T CB 0.688 69.547 68.868 -0.014 0.000 0.993 147 T HN 0.314 nan 8.240 nan 0.000 0.519 148 G N 1.418 110.195 108.800 -0.038 0.000 2.614 148 G HA2 0.340 4.300 3.960 -0.000 0.000 0.239 148 G HA3 0.340 4.300 3.960 -0.000 0.000 0.239 148 G C -0.629 174.260 174.900 -0.019 0.000 1.240 148 G CA -0.549 44.537 45.100 -0.022 0.000 0.842 148 G HN 0.271 nan 8.290 nan 0.000 0.584 149 D N 0.473 120.869 120.400 -0.007 0.000 2.443 149 D HA 0.089 4.729 4.640 -0.000 0.000 0.239 149 D C 0.644 176.951 176.300 0.012 0.000 1.136 149 D CA 0.779 54.779 54.000 0.000 0.000 0.879 149 D CB 0.680 41.484 40.800 0.006 0.000 1.195 149 D HN 0.156 nan 8.370 nan 0.000 0.443 150 M N 2.450 122.059 119.600 0.015 0.000 2.120 150 M HA 0.176 4.656 4.480 -0.000 0.000 0.354 150 M C 1.012 177.346 176.300 0.056 0.000 1.287 150 M CA -0.335 54.985 55.300 0.034 0.000 1.103 150 M CB 1.222 33.834 32.600 0.020 0.000 1.623 150 M HN 0.224 nan 8.290 nan 0.000 0.471 151 L N 2.518 123.794 121.223 0.087 0.000 2.253 151 L HA 0.213 4.553 4.340 -0.000 0.000 0.205 151 L C -0.161 176.841 176.870 0.219 0.000 1.078 151 L CA 0.503 55.414 54.840 0.119 0.000 0.805 151 L CB 0.249 42.370 42.059 0.104 0.000 0.963 151 L HN 0.588 nan 8.230 nan 0.000 0.459 152 Y N -0.123 120.199 120.300 0.036 0.000 2.558 152 Y HA 0.444 4.994 4.550 -0.000 0.000 0.333 152 Y C -1.262 174.669 175.900 0.051 0.000 1.125 152 Y CA -1.505 56.619 58.100 0.040 0.000 1.039 152 Y CB 1.496 39.981 38.460 0.042 0.000 1.331 152 Y HN -0.212 nan 8.280 nan 0.000 0.456 153 K N 5.428 125.585 120.400 -0.405 0.000 2.498 153 K HA 0.693 5.013 4.320 -0.000 0.000 0.254 153 K C -1.930 174.449 176.600 -0.369 0.000 0.933 153 K CA -0.855 55.291 56.287 -0.234 0.000 0.806 153 K CB 2.641 35.069 32.500 -0.120 0.000 1.301 153 K HN 0.596 nan 8.250 nan 0.000 0.432 154 L N 1.828 122.963 121.223 -0.147 0.000 2.410 154 L HA 0.393 4.733 4.340 -0.000 0.000 0.270 154 L C -0.146 176.712 176.870 -0.020 0.000 0.983 154 L CA -0.718 54.064 54.840 -0.096 0.000 0.822 154 L CB 2.226 44.287 42.059 0.003 0.000 1.285 154 L HN 0.744 nan 8.230 nan 0.000 0.409 155 S N 0.955 116.645 115.700 -0.016 0.000 2.690 155 S HA 0.705 5.175 4.470 -0.000 0.000 0.291 155 S C -0.717 173.897 174.600 0.024 0.000 1.138 155 S CA -0.689 57.519 58.200 0.013 0.000 1.013 155 S CB 2.083 65.287 63.200 0.007 0.000 1.053 155 S HN 0.660 nan 8.310 nan 0.000 0.539 156 C N 2.401 121.723 119.300 0.035 0.000 2.642 156 C HA 0.674 5.134 4.460 -0.000 0.000 0.344 156 C C -2.986 172.026 174.990 0.037 0.000 1.110 156 C CA -1.262 57.777 59.018 0.035 0.000 1.298 156 C CB 1.155 28.920 27.740 0.042 0.000 1.827 156 C HN 0.808 nan 8.230 nan 0.000 0.467 157 P HA 0.378 nan 4.420 nan 0.000 0.275 157 P C -0.909 176.410 177.300 0.032 0.000 1.228 157 P CA 0.085 63.203 63.100 0.030 0.000 0.786 157 P CB 0.446 32.160 31.700 0.023 0.000 0.927 158 I N 2.022 122.610 120.570 0.032 0.000 2.312 158 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 158 I C 0.627 176.757 176.117 0.021 0.000 1.008 158 I CA -0.210 61.106 61.300 0.028 0.000 1.226 158 I CB 0.910 38.926 38.000 0.028 0.000 1.371 158 I HN 0.208 nan 8.210 nan 0.000 0.468 159 T N 4.619 119.186 114.554 0.021 0.000 2.868 159 T HA 0.172 4.522 4.350 -0.000 0.000 0.292 159 T C 1.303 176.010 174.700 0.012 0.000 1.028 159 T CA -0.285 61.825 62.100 0.017 0.000 1.059 159 T CB 1.635 70.516 68.868 0.022 0.000 0.991 159 T HN 0.741 nan 8.240 nan 0.000 0.531 160 A N 1.083 123.909 122.820 0.009 0.000 2.172 160 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 160 A C 1.708 179.298 177.584 0.010 0.000 1.154 160 A CA 1.120 53.160 52.037 0.004 0.000 0.701 160 A CB -0.400 18.602 19.000 0.003 0.000 0.789 160 A HN 0.831 nan 8.150 nan 0.000 0.465 161 E N 0.217 120.428 120.200 0.019 0.000 2.476 161 E HA 0.082 4.432 4.350 -0.000 0.000 0.199 161 E C -0.416 176.206 176.600 0.036 0.000 1.021 161 E CA -0.243 56.175 56.400 0.029 0.000 0.907 161 E CB 0.280 30.000 29.700 0.032 0.000 0.974 161 E HN 0.400 nan 8.360 nan 0.000 0.489 162 D N 1.327 121.745 120.400 0.030 0.000 2.372 162 D HA 0.069 4.709 4.640 -0.000 0.000 0.243 162 D C 0.421 176.742 176.300 0.035 0.000 1.121 162 D CA 0.507 54.529 54.000 0.038 0.000 0.898 162 D CB 1.203 42.023 40.800 0.033 0.000 1.202 162 D HN 0.092 nan 8.370 nan 0.000 0.428 163 T N -2.207 112.377 114.554 0.051 0.000 2.883 163 T HA 0.316 4.666 4.350 -0.000 0.000 0.284 163 T C 1.173 175.909 174.700 0.059 0.000 1.041 163 T CA -0.675 61.453 62.100 0.047 0.000 1.007 163 T CB 1.227 70.134 68.868 0.064 0.000 1.220 163 T HN 0.043 nan 8.240 nan 0.000 0.552 164 S N -0.103 115.633 115.700 0.060 0.000 2.423 164 S HA 0.064 4.534 4.470 -0.000 0.000 0.231 164 S C 2.189 176.858 174.600 0.115 0.000 1.014 164 S CA 1.235 59.480 58.200 0.075 0.000 0.965 164 S CB -0.935 62.308 63.200 0.072 0.000 0.785 164 S HN 0.910 nan 8.310 nan 0.000 0.495 165 G N 1.706 110.574 108.800 0.113 0.000 2.404 165 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 165 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 165 G C 1.652 176.668 174.900 0.194 0.000 1.174 165 G CA 1.522 46.714 45.100 0.153 0.000 0.780 165 G HN 0.622 nan 8.290 nan 0.000 0.537 166 T N -0.618 114.019 114.554 0.139 0.000 2.867 166 T HA 0.010 4.360 4.350 -0.000 0.000 0.268 166 T C 2.276 177.042 174.700 0.109 0.000 1.057 166 T CA 1.016 63.187 62.100 0.119 0.000 1.136 166 T CB -0.191 68.730 68.868 0.089 0.000 0.874 166 T HN -0.001 nan 8.240 nan 0.000 0.466 167 L N 0.272 121.561 121.223 0.109 0.000 2.093 167 L HA 0.141 4.481 4.340 -0.000 0.000 0.208 167 L C 2.305 179.240 176.870 0.109 0.000 1.085 167 L CA 1.264 56.157 54.840 0.089 0.000 0.755 167 L CB -1.275 40.827 42.059 0.071 0.000 0.904 167 L HN 0.435 nan 8.230 nan 0.000 0.435 168 Y N 0.309 120.637 120.300 0.046 0.000 2.181 168 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 168 Y C 2.230 178.208 175.900 0.131 0.000 1.146 168 Y CA 1.923 60.059 58.100 0.059 0.000 1.164 168 Y CB -0.288 38.193 38.460 0.035 0.000 0.982 168 Y HN 0.267 nan 8.280 nan 0.000 0.515 169 D N 0.336 120.760 120.400 0.040 0.000 2.149 169 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 169 D C 1.968 178.228 176.300 -0.066 0.000 0.990 169 D CA 1.611 55.590 54.000 -0.034 0.000 0.839 169 D CB -0.157 40.699 40.800 0.093 0.000 0.948 169 D HN 0.454 nan 8.370 nan 0.000 0.460 170 K N 0.156 120.548 120.400 -0.013 0.000 2.057 170 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 170 K C 2.292 178.891 176.600 -0.002 0.000 1.050 170 K CA 0.548 56.835 56.287 0.000 0.000 0.935 170 K CB -0.041 32.475 32.500 0.026 0.000 0.715 170 K HN 0.151 nan 8.250 nan 0.000 0.439 171 L N 0.358 121.589 121.223 0.014 0.000 2.156 171 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 171 L C 2.476 179.432 176.870 0.143 0.000 1.095 171 L CA 0.660 55.564 54.840 0.106 0.000 0.770 171 L CB -0.558 41.595 42.059 0.156 0.000 0.914 171 L HN 0.171 nan 8.230 nan 0.000 0.439 172 A N -0.319 122.496 122.820 -0.008 0.000 2.067 172 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 172 A C 2.154 179.599 177.584 -0.231 0.000 1.158 172 A CA 1.177 53.111 52.037 -0.172 0.000 0.661 172 A CB -0.153 18.647 19.000 -0.333 0.000 0.801 172 A HN 0.313 nan 8.150 nan 0.000 0.452 173 E N -0.151 119.968 120.200 -0.135 0.000 2.075 173 E HA 0.035 4.384 4.350 -0.000 0.000 0.190 173 E C 2.070 178.606 176.600 -0.108 0.000 0.969 173 E CA 0.394 56.723 56.400 -0.118 0.000 0.815 173 E CB -0.482 29.182 29.700 -0.060 0.000 0.776 173 E HN 0.601 nan 8.360 nan 0.000 0.457 174 L N 0.649 121.842 121.223 -0.049 0.000 2.017 174 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 174 L C 2.398 179.264 176.870 -0.007 0.000 1.073 174 L CA 1.451 56.290 54.840 -0.002 0.000 0.745 174 L CB -0.853 41.236 42.059 0.050 0.000 0.894 174 L HN 0.214 nan 8.230 nan 0.000 0.432 175 G N 0.550 109.335 108.800 -0.024 0.000 2.553 175 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 175 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 175 G C -0.740 174.093 174.900 -0.112 0.000 1.195 175 G CA 0.921 46.056 45.100 0.059 0.000 0.779 175 G HN 0.323 nan 8.290 nan 0.000 0.577 176 P HA -0.133 nan 4.420 nan 0.000 0.216 176 P C 1.973 179.187 177.300 -0.142 0.000 1.153 176 P CA 1.600 64.449 63.100 -0.418 0.000 0.858 176 P CB -0.099 31.316 31.700 -0.475 0.000 0.789 177 Q N -0.946 118.797 119.800 -0.095 0.000 2.002 177 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 177 Q C 2.514 178.519 176.000 0.008 0.000 0.988 177 Q CA 1.802 57.589 55.803 -0.026 0.000 0.843 177 Q CB -1.446 27.299 28.738 0.012 0.000 0.908 177 Q HN 0.256 nan 8.270 nan 0.000 0.420 178 G N 1.421 110.274 108.800 0.088 0.000 2.469 178 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 178 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 178 G C 1.432 176.354 174.900 0.037 0.000 1.150 178 G CA 0.964 46.168 45.100 0.174 0.000 0.763 178 G HN 0.232 nan 8.290 nan 0.000 0.561 179 L N 0.765 122.029 121.223 0.069 0.000 2.017 179 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 179 L C 2.594 179.441 176.870 -0.038 0.000 1.073 179 L CA 1.394 56.264 54.840 0.050 0.000 0.745 179 L CB -0.348 41.792 42.059 0.137 0.000 0.894 179 L HN 0.121 nan 8.230 nan 0.000 0.432 180 I N -0.598 119.938 120.570 -0.058 0.000 2.226 180 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 180 I C 2.381 178.469 176.117 -0.047 0.000 1.100 180 I CA 1.685 62.956 61.300 -0.048 0.000 1.374 180 I CB -2.016 35.988 38.000 0.006 0.000 1.057 180 I HN 0.296 nan 8.210 nan 0.000 0.413 181 T N 0.693 115.168 114.554 -0.131 0.000 2.746 181 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 181 T C 1.911 176.438 174.700 -0.288 0.000 1.039 181 T CA 2.063 64.014 62.100 -0.249 0.000 1.142 181 T CB -0.350 68.240 68.868 -0.464 0.000 0.866 181 T HN 0.359 nan 8.240 nan 0.000 0.444 182 T N 2.315 116.696 114.554 -0.288 0.000 2.821 182 T HA 0.085 4.435 4.350 -0.000 0.000 0.267 182 T C 1.979 176.637 174.700 -0.071 0.000 1.046 182 T CA 0.744 62.739 62.100 -0.176 0.000 1.139 182 T CB -0.391 68.433 68.868 -0.073 0.000 0.871 182 T HN 0.252 nan 8.240 nan 0.000 0.454 183 L N 0.561 121.761 121.223 -0.039 0.000 2.083 183 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 183 L C 2.604 179.491 176.870 0.028 0.000 1.083 183 L CA 1.131 55.979 54.840 0.014 0.000 0.752 183 L CB -0.404 41.679 42.059 0.040 0.000 0.899 183 L HN 0.175 nan 8.230 nan 0.000 0.433 184 K N 0.402 120.807 120.400 0.010 0.000 2.002 184 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 184 K C 2.120 178.710 176.600 -0.017 0.000 1.048 184 K CA 1.593 57.880 56.287 -0.000 0.000 0.930 184 K CB -0.149 32.337 32.500 -0.023 0.000 0.714 184 K HN 0.244 nan 8.250 nan 0.000 0.438 185 Q N 0.024 119.799 119.800 -0.042 0.000 2.096 185 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 185 Q C 2.203 178.198 176.000 -0.008 0.000 0.982 185 Q CA 1.766 57.553 55.803 -0.028 0.000 0.850 185 Q CB -0.201 28.513 28.738 -0.039 0.000 0.901 185 Q HN 0.321 nan 8.270 nan 0.000 0.422 186 L N -0.015 121.205 121.223 -0.005 0.000 2.083 186 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 186 L C 2.486 179.362 176.870 0.009 0.000 1.083 186 L CA 0.857 55.701 54.840 0.006 0.000 0.752 186 L CB -0.537 41.528 42.059 0.009 0.000 0.899 186 L HN 0.223 nan 8.230 nan 0.000 0.433 187 A N -0.150 122.677 122.820 0.012 0.000 1.898 187 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 187 A C 1.767 179.354 177.584 0.005 0.000 1.181 187 A CA 1.862 53.907 52.037 0.012 0.000 0.620 187 A CB -0.398 18.611 19.000 0.015 0.000 0.819 187 A HN 0.355 nan 8.150 nan 0.000 0.442 188 D N -1.194 119.207 120.400 0.002 0.000 2.355 188 D HA 0.229 4.869 4.640 -0.000 0.000 0.218 188 D C 1.370 177.672 176.300 0.003 0.000 1.004 188 D CA 1.080 55.080 54.000 0.001 0.000 0.880 188 D CB -0.164 40.635 40.800 -0.002 0.000 0.911 188 D HN 0.622 nan 8.370 nan 0.000 0.528 189 G N 0.517 109.320 108.800 0.004 0.000 2.143 189 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.248 189 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.248 189 G C 1.142 176.047 174.900 0.008 0.000 0.991 189 G CA 0.911 46.015 45.100 0.006 0.000 0.689 189 G HN 0.346 nan 8.290 nan 0.000 0.522 190 T N 0.103 114.662 114.554 0.008 0.000 3.054 190 T HA 0.476 4.825 4.350 -0.000 0.000 0.259 190 T C 1.763 176.474 174.700 0.019 0.000 1.092 190 T CA 0.983 63.090 62.100 0.012 0.000 1.121 190 T CB 0.158 69.030 68.868 0.006 0.000 0.912 190 T HN 1.529 nan 8.240 nan 0.000 0.489 191 A N 2.422 125.253 122.820 0.018 0.000 2.587 191 A HA 0.233 4.553 4.320 -0.000 0.000 0.235 191 A C 0.398 178.004 177.584 0.037 0.000 1.044 191 A CA 0.288 52.343 52.037 0.030 0.000 0.754 191 A CB 0.172 19.187 19.000 0.025 0.000 0.968 191 A HN 0.111 nan 8.150 nan 0.000 0.509 192 K N 3.753 124.184 120.400 0.052 0.000 2.606 192 K HA 0.287 4.607 4.320 -0.000 0.000 0.196 192 K C -2.831 173.796 176.600 0.045 0.000 1.048 192 K CA -1.625 54.689 56.287 0.045 0.000 1.017 192 K CB 0.910 33.439 32.500 0.048 0.000 1.413 192 K HN 0.570 nan 8.250 nan 0.000 0.568 193 P HA -0.014 nan 4.420 nan 0.000 0.263 193 P C -0.402 176.912 177.300 0.023 0.000 1.195 193 P CA 0.225 63.344 63.100 0.031 0.000 0.762 193 P CB 0.887 32.600 31.700 0.022 0.000 0.799 194 E N 2.648 122.861 120.200 0.020 0.000 2.171 194 E HA 0.318 4.668 4.350 -0.000 0.000 0.271 194 E C -0.859 175.742 176.600 0.002 0.000 0.916 194 E CA -0.999 55.407 56.400 0.010 0.000 0.774 194 E CB 1.465 31.171 29.700 0.009 0.000 1.128 194 E HN 0.119 nan 8.360 nan 0.000 0.403 195 V N 4.450 124.362 119.914 -0.002 0.000 2.614 195 V HA 0.023 4.143 4.120 -0.000 0.000 0.291 195 V C 0.392 176.477 176.094 -0.016 0.000 1.049 195 V CA -0.236 62.059 62.300 -0.008 0.000 1.038 195 V CB 1.146 32.965 31.823 -0.007 0.000 0.980 195 V HN 0.775 nan 8.190 nan 0.000 0.481 196 Q N 2.413 122.198 119.800 -0.024 0.000 2.337 196 Q HA 0.071 4.411 4.340 -0.000 0.000 0.270 196 Q C -0.183 175.796 176.000 -0.034 0.000 1.002 196 Q CA -0.100 55.681 55.803 -0.037 0.000 0.888 196 Q CB 0.503 29.208 28.738 -0.055 0.000 1.222 196 Q HN 0.637 nan 8.270 nan 0.000 0.400 197 D N 2.629 123.006 120.400 -0.039 0.000 2.336 197 D HA -0.024 4.616 4.640 -0.000 0.000 0.249 197 D C 0.528 176.803 176.300 -0.042 0.000 1.213 197 D CA 0.011 53.990 54.000 -0.034 0.000 0.870 197 D CB 0.807 41.586 40.800 -0.035 0.000 1.076 197 D HN 0.406 nan 8.370 nan 0.000 0.483 198 E N 1.718 121.900 120.200 -0.029 0.000 2.209 198 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 198 E C 1.803 178.389 176.600 -0.025 0.000 0.993 198 E CA 1.096 57.482 56.400 -0.022 0.000 0.819 198 E CB -0.217 29.480 29.700 -0.005 0.000 0.745 198 E HN 0.704 nan 8.360 nan 0.000 0.477 199 T N -1.471 113.067 114.554 -0.027 0.000 2.962 199 T HA -0.043 4.307 4.350 -0.000 0.000 0.270 199 T C 1.915 176.587 174.700 -0.047 0.000 1.088 199 T CA 0.573 62.657 62.100 -0.028 0.000 1.127 199 T CB -0.202 68.652 68.868 -0.024 0.000 0.883 199 T HN 0.102 nan 8.240 nan 0.000 0.493 200 L N 1.127 122.311 121.223 -0.065 0.000 2.567 200 L HA 0.301 4.641 4.340 -0.000 0.000 0.225 200 L C 0.611 177.390 176.870 -0.151 0.000 1.119 200 L CA -0.395 54.386 54.840 -0.099 0.000 0.871 200 L CB -0.107 41.897 42.059 -0.092 0.000 1.036 200 L HN 0.122 nan 8.230 nan 0.000 0.459 201 V N 0.298 120.133 119.914 -0.131 0.000 2.788 201 V HA 0.023 4.143 4.120 -0.000 0.000 0.307 201 V C 0.487 176.452 176.094 -0.215 0.000 1.069 201 V CA 0.816 63.004 62.300 -0.187 0.000 1.173 201 V CB 0.973 32.725 31.823 -0.118 0.000 0.925 201 V HN 0.189 nan 8.190 nan 0.000 0.492 202 T N 3.539 117.873 114.554 -0.367 0.000 2.923 202 T HA 0.564 4.914 4.350 -0.000 0.000 0.311 202 T C -1.553 172.949 174.700 -0.329 0.000 1.183 202 T CA -0.350 61.529 62.100 -0.369 0.000 1.020 202 T CB 1.080 69.449 68.868 -0.832 0.000 1.165 202 T HN 0.411 nan 8.240 nan 0.000 0.482 203 Y N 1.064 121.398 120.300 0.056 0.000 2.377 203 Y HA 0.638 5.188 4.550 -0.000 0.000 0.339 203 Y C 0.340 176.486 175.900 0.410 0.000 1.011 203 Y CA -1.005 57.211 58.100 0.193 0.000 1.093 203 Y CB 1.733 40.258 38.460 0.110 0.000 1.201 203 Y HN 0.729 nan 8.280 nan 0.000 0.455 204 A N 3.462 126.595 122.820 0.522 0.000 2.478 204 A HA 0.276 4.596 4.320 -0.000 0.000 0.327 204 A C -0.043 177.647 177.584 0.177 0.000 1.431 204 A CA -0.610 51.656 52.037 0.382 0.000 1.014 204 A CB -0.259 18.920 19.000 0.299 0.000 1.143 204 A HN 0.802 nan 8.150 nan 0.000 0.532 205 E N 2.685 122.946 120.200 0.101 0.000 2.373 205 E HA 0.108 4.458 4.350 -0.000 0.000 0.267 205 E C -0.140 176.425 176.600 -0.058 0.000 1.032 205 E CA -0.278 56.133 56.400 0.018 0.000 0.889 205 E CB 0.555 30.239 29.700 -0.026 0.000 0.984 205 E HN 0.565 nan 8.360 nan 0.000 0.425 206 K N 3.037 123.416 120.400 -0.036 0.000 2.440 206 K HA 0.052 4.372 4.320 -0.000 0.000 0.270 206 K C 0.179 176.727 176.600 -0.086 0.000 0.980 206 K CA 0.064 56.325 56.287 -0.044 0.000 0.953 206 K CB 0.400 32.885 32.500 -0.025 0.000 0.925 206 K HN 0.457 nan 8.250 nan 0.000 0.497 207 L N 0.882 122.069 121.223 -0.060 0.000 2.454 207 L HA 0.275 4.614 4.340 -0.000 0.000 0.256 207 L C 0.582 177.418 176.870 -0.056 0.000 1.136 207 L CA -0.367 54.362 54.840 -0.185 0.000 0.804 207 L CB 1.144 43.044 42.059 -0.265 0.000 1.181 207 L HN 0.788 nan 8.230 nan 0.000 0.469 208 S N -1.249 114.285 115.700 -0.277 0.000 2.570 208 S HA 0.357 4.827 4.470 -0.000 0.000 0.270 208 S C 0.114 174.499 174.600 -0.358 0.000 1.149 208 S CA -0.955 57.160 58.200 -0.143 0.000 0.837 208 S CB 2.122 65.280 63.200 -0.069 0.000 1.124 208 S HN 0.476 nan 8.310 nan 0.000 0.465 209 K N 0.537 120.792 120.400 -0.242 0.000 2.097 209 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 209 K C 1.521 178.187 176.600 0.110 0.000 1.049 209 K CA 1.265 57.436 56.287 -0.193 0.000 0.933 209 K CB -0.267 32.143 32.500 -0.150 0.000 0.717 209 K HN 0.631 nan 8.250 nan 0.000 0.442 210 E N 0.742 120.972 120.200 0.050 0.000 2.072 210 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 210 E C 1.875 178.446 176.600 -0.048 0.000 0.985 210 E CA 0.837 57.270 56.400 0.055 0.000 0.801 210 E CB 0.029 29.741 29.700 0.020 0.000 0.750 210 E HN 0.420 nan 8.360 nan 0.000 0.452 211 E N 0.318 120.452 120.200 -0.111 0.000 2.153 211 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 211 E C 1.798 178.339 176.600 -0.099 0.000 0.988 211 E CA 0.890 57.214 56.400 -0.126 0.000 0.811 211 E CB 0.032 29.610 29.700 -0.203 0.000 0.746 211 E HN 0.155 nan 8.360 nan 0.000 0.466 212 A N 1.390 124.093 122.820 -0.195 0.000 2.066 212 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 212 A C 1.536 179.074 177.584 -0.077 0.000 1.157 212 A CA 0.260 52.268 52.037 -0.049 0.000 0.670 212 A CB -0.406 18.497 19.000 -0.162 0.000 0.804 212 A HN 0.177 nan 8.150 nan 0.000 0.453 213 R N 0.796 121.089 120.500 -0.346 0.000 2.458 213 R HA 0.189 4.529 4.340 -0.000 0.000 0.303 213 R C -0.746 175.213 176.300 -0.568 0.000 1.013 213 R CA -0.140 55.378 56.100 -0.970 0.000 1.026 213 R CB -0.238 29.516 30.300 -0.911 0.000 0.948 213 R HN 0.397 nan 8.270 nan 0.000 0.417 214 I N 3.886 124.090 120.570 -0.611 0.000 2.826 214 I HA -0.159 4.011 4.170 -0.000 0.000 0.295 214 I C 0.461 176.184 176.117 -0.655 0.000 1.213 214 I CA 0.840 61.761 61.300 -0.632 0.000 1.436 214 I CB 0.268 37.734 38.000 -0.889 0.000 1.348 214 I HN 0.605 nan 8.210 nan 0.000 0.570 215 D N 6.488 126.592 120.400 -0.494 0.000 2.460 215 D HA 0.146 4.786 4.640 -0.000 0.000 0.232 215 D C 0.329 176.469 176.300 -0.267 0.000 1.079 215 D CA -0.533 53.286 54.000 -0.302 0.000 0.864 215 D CB 0.549 41.266 40.800 -0.138 0.000 1.048 215 D HN 0.363 nan 8.370 nan 0.000 0.523 216 W N 2.130 123.409 121.300 -0.035 0.000 2.538 216 W HA -0.116 4.544 4.660 -0.000 0.000 0.254 216 W C 2.344 178.854 176.519 -0.015 0.000 1.249 216 W CA 0.605 57.937 57.345 -0.021 0.000 1.253 216 W CB -0.017 29.433 29.460 -0.018 0.000 1.130 216 W HN 0.465 nan 8.180 nan 0.000 0.618 217 S N -0.153 115.640 115.700 0.155 0.000 2.561 217 S HA 0.045 4.515 4.470 -0.000 0.000 0.225 217 S C 0.679 175.317 174.600 0.064 0.000 0.977 217 S CA 0.165 58.425 58.200 0.100 0.000 0.926 217 S CB -0.544 62.696 63.200 0.066 0.000 0.769 217 S HN 0.106 nan 8.310 nan 0.000 0.533 218 L N 2.614 123.864 121.223 0.044 0.000 2.456 218 L HA 0.367 4.707 4.340 -0.000 0.000 0.257 218 L C 0.983 177.868 176.870 0.025 0.000 1.162 218 L CA -0.690 54.159 54.840 0.015 0.000 0.808 218 L CB 0.706 42.755 42.059 -0.018 0.000 1.136 218 L HN 0.300 nan 8.230 nan 0.000 0.466 219 S N 0.488 116.188 115.700 -0.000 0.000 2.584 219 S HA 0.171 4.641 4.470 -0.000 0.000 0.270 219 S C 0.977 175.579 174.600 0.004 0.000 1.346 219 S CA -0.135 58.067 58.200 0.003 0.000 1.018 219 S CB 1.314 64.500 63.200 -0.023 0.000 0.899 219 S HN 0.699 nan 8.310 nan 0.000 0.542 220 A N 2.019 124.853 122.820 0.024 0.000 1.969 220 A HA 0.215 4.535 4.320 -0.000 0.000 0.218 220 A C 2.365 179.942 177.584 -0.013 0.000 1.169 220 A CA 1.505 53.562 52.037 0.033 0.000 0.635 220 A CB -1.573 17.458 19.000 0.051 0.000 0.810 220 A HN 1.304 nan 8.150 nan 0.000 0.445 221 A N -0.509 122.291 122.820 -0.033 0.000 1.858 221 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 221 A C 2.173 179.694 177.584 -0.105 0.000 1.190 221 A CA 2.131 54.132 52.037 -0.060 0.000 0.617 221 A CB -0.604 18.360 19.000 -0.061 0.000 0.827 221 A HN 0.545 nan 8.150 nan 0.000 0.443 222 Q N 0.081 119.805 119.800 -0.126 0.000 2.084 222 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 222 Q C 1.816 177.707 176.000 -0.182 0.000 0.978 222 Q CA 1.855 57.540 55.803 -0.196 0.000 0.844 222 Q CB -0.563 28.064 28.738 -0.185 0.000 0.898 222 Q HN 0.647 nan 8.270 nan 0.000 0.426 223 L N 0.354 121.502 121.223 -0.126 0.000 2.083 223 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 223 L C 2.626 179.413 176.870 -0.139 0.000 1.083 223 L CA 1.426 56.183 54.840 -0.138 0.000 0.752 223 L CB -0.597 41.392 42.059 -0.116 0.000 0.899 223 L HN 0.370 nan 8.230 nan 0.000 0.433 224 E N 0.846 120.985 120.200 -0.102 0.000 2.106 224 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 224 E C 2.266 178.791 176.600 -0.126 0.000 0.984 224 E CA 1.121 57.471 56.400 -0.084 0.000 0.806 224 E CB 0.104 29.773 29.700 -0.050 0.000 0.750 224 E HN 0.402 nan 8.360 nan 0.000 0.458 225 R N -0.465 119.937 120.500 -0.163 0.000 2.115 225 R HA -0.067 4.273 4.340 -0.000 0.000 0.230 225 R C 2.609 178.742 176.300 -0.278 0.000 1.111 225 R CA 1.210 57.192 56.100 -0.197 0.000 0.976 225 R CB -0.284 29.871 30.300 -0.242 0.000 0.870 225 R HN 0.257 nan 8.270 nan 0.000 0.445 226 C N 0.341 119.430 119.300 -0.352 0.000 2.446 226 C HA -0.024 4.436 4.460 -0.000 0.000 0.277 226 C C 2.475 177.112 174.990 -0.589 0.000 1.275 226 C CA 0.374 58.978 59.018 -0.691 0.000 1.727 226 C CB -0.642 26.797 27.740 -0.502 0.000 2.010 226 C HN 0.446 nan 8.230 nan 0.000 0.486 227 I N 0.389 120.789 120.570 -0.283 0.000 2.264 227 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 227 I C 2.766 178.803 176.117 -0.134 0.000 1.111 227 I CA 1.592 62.796 61.300 -0.160 0.000 1.382 227 I CB -0.411 37.538 38.000 -0.086 0.000 1.060 227 I HN 0.380 nan 8.210 nan 0.000 0.418 228 R N 0.191 120.609 120.500 -0.136 0.000 2.090 228 R HA 0.091 4.431 4.340 -0.000 0.000 0.219 228 R C 2.461 178.716 176.300 -0.076 0.000 1.100 228 R CA 1.039 57.094 56.100 -0.075 0.000 0.991 228 R CB -0.314 29.957 30.300 -0.048 0.000 0.893 228 R HN 0.273 nan 8.270 nan 0.000 0.443 229 A N 0.746 123.473 122.820 -0.154 0.000 1.972 229 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 229 A C 1.191 178.847 177.584 0.120 0.000 1.169 229 A CA 1.167 53.159 52.037 -0.076 0.000 0.635 229 A CB -0.286 18.638 19.000 -0.127 0.000 0.810 229 A HN 0.183 nan 8.150 nan 0.000 0.446 230 F N -0.010 119.903 119.950 -0.060 0.000 2.692 230 F HA 0.245 4.772 4.527 -0.000 0.000 0.303 230 F C 0.650 176.350 175.800 -0.168 0.000 1.114 230 F CA -1.093 56.829 58.000 -0.130 0.000 1.361 230 F CB -0.915 37.982 39.000 -0.173 0.000 1.063 230 F HN 0.158 nan 8.300 nan 0.000 0.550 231 N N 2.454 121.169 118.700 0.026 0.000 2.421 231 N HA 0.197 4.937 4.740 -0.000 0.000 0.285 231 N C -1.907 173.612 175.510 0.016 0.000 1.027 231 N CA -2.167 50.839 53.050 -0.073 0.000 0.918 231 N CB 2.327 40.755 38.487 -0.097 0.000 1.152 231 N HN -0.126 nan 8.380 nan 0.000 0.485 232 P HA 0.070 nan 4.420 nan 0.000 0.240 232 P C -0.535 176.781 177.300 0.027 0.000 1.190 232 P CA 0.376 63.474 63.100 -0.004 0.000 0.781 232 P CB 0.322 32.060 31.700 0.064 0.000 0.931 233 W N 0.974 122.218 121.300 -0.093 0.000 3.129 233 W HA 0.412 5.072 4.660 -0.000 0.000 0.333 233 W C -2.353 174.094 176.519 -0.120 0.000 1.141 233 W CA -2.105 55.170 57.345 -0.115 0.000 1.224 233 W CB 1.748 31.137 29.460 -0.119 0.000 1.393 233 W HN -0.321 nan 8.180 nan 0.000 0.499 234 P HA 0.104 nan 4.420 nan 0.000 0.231 234 P C -0.577 176.254 177.300 -0.783 0.000 1.168 234 P CA 0.671 62.670 63.100 -1.835 0.000 0.779 234 P CB 0.161 30.796 31.700 -1.776 0.000 0.844 235 M N -1.374 117.970 119.600 -0.427 0.000 4.047 235 M HA -0.114 4.366 4.480 -0.000 0.000 0.157 235 M C -0.638 175.630 176.300 -0.054 0.000 1.532 235 M CA 0.044 55.185 55.300 -0.266 0.000 1.097 235 M CB -1.679 30.691 32.600 -0.383 0.000 1.346 235 M HN -0.276 nan 8.290 nan 0.000 0.190 236 S N 5.229 120.962 115.700 0.056 0.000 2.563 236 S HA 0.629 5.099 4.470 -0.000 0.000 0.284 236 S C -0.607 174.111 174.600 0.197 0.000 1.331 236 S CA 0.572 58.859 58.200 0.145 0.000 1.047 236 S CB 0.226 63.439 63.200 0.021 0.000 0.859 236 S HN 0.935 nan 8.310 nan 0.000 0.514 237 W N 2.514 123.749 121.300 -0.108 0.000 3.146 237 W HA 0.614 5.274 4.660 -0.000 0.000 0.319 237 W C -2.305 174.178 176.519 -0.058 0.000 1.258 237 W CA -1.348 55.954 57.345 -0.072 0.000 1.189 237 W CB 0.293 29.701 29.460 -0.088 0.000 1.412 237 W HN 0.664 nan 8.180 nan 0.000 0.567 238 L N -0.091 121.184 121.223 0.086 0.000 2.371 238 L HA 0.805 5.145 4.340 -0.000 0.000 0.262 238 L C -0.721 176.211 176.870 0.102 0.000 1.006 238 L CA -0.883 53.911 54.840 -0.076 0.000 0.818 238 L CB 2.561 44.696 42.059 0.127 0.000 1.354 238 L HN 0.579 nan 8.230 nan 0.000 0.415 239 E N 2.195 122.383 120.200 -0.020 0.000 2.166 239 E HA 0.666 5.016 4.350 -0.000 0.000 0.275 239 E C -1.506 175.041 176.600 -0.088 0.000 0.941 239 E CA -0.638 55.800 56.400 0.063 0.000 0.784 239 E CB 1.692 31.449 29.700 0.094 0.000 1.115 239 E HN 0.681 nan 8.360 nan 0.000 0.399 240 I N 3.654 124.095 120.570 -0.215 0.000 2.533 240 I HA 0.156 4.325 4.170 -0.000 0.000 0.290 240 I C -0.299 175.548 176.117 -0.450 0.000 1.056 240 I CA -0.630 60.387 61.300 -0.471 0.000 1.057 240 I CB 1.937 39.376 38.000 -0.935 0.000 1.240 240 I HN 0.781 nan 8.210 nan 0.000 0.423 241 E N 4.037 124.030 120.200 -0.345 0.000 2.360 241 E HA -0.266 4.084 4.350 -0.000 0.000 0.238 241 E C 1.028 177.560 176.600 -0.114 0.000 1.186 241 E CA 0.661 56.937 56.400 -0.206 0.000 0.719 241 E CB -1.124 28.454 29.700 -0.202 0.000 1.236 241 E HN 1.193 nan 8.360 nan 0.000 0.386 242 G N -0.675 108.077 108.800 -0.081 0.000 2.189 242 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 242 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 242 G C 0.076 174.977 174.900 0.001 0.000 0.975 242 G CA 0.905 45.992 45.100 -0.022 0.000 0.644 242 G HN 0.262 nan 8.290 nan 0.000 0.537 243 Q N 0.041 119.826 119.800 -0.025 0.000 2.394 243 Q HA 0.496 4.836 4.340 -0.000 0.000 0.273 243 Q C -2.600 173.435 176.000 0.058 0.000 1.089 243 Q CA -1.924 53.884 55.803 0.008 0.000 0.812 243 Q CB 2.946 31.684 28.738 -0.000 0.000 1.353 243 Q HN 0.292 nan 8.270 nan 0.000 0.438 244 P HA 0.210 nan 4.420 nan 0.000 0.274 244 P C -0.642 176.780 177.300 0.204 0.000 1.231 244 P CA -0.316 62.941 63.100 0.261 0.000 0.790 244 P CB 0.991 32.672 31.700 -0.031 0.000 0.951 245 V N 3.398 123.489 119.914 0.295 0.000 2.380 245 V HA 0.231 4.351 4.120 -0.000 0.000 0.286 245 V C 0.480 176.765 176.094 0.319 0.000 1.015 245 V CA -0.686 61.796 62.300 0.304 0.000 0.834 245 V CB 1.210 33.249 31.823 0.361 0.000 1.009 245 V HN 0.444 nan 8.190 nan 0.000 0.428 246 K N 3.194 123.755 120.400 0.268 0.000 2.298 246 K HA 0.544 4.864 4.320 -0.000 0.000 0.280 246 K C -0.620 176.100 176.600 0.199 0.000 1.032 246 K CA -0.439 55.956 56.287 0.180 0.000 0.958 246 K CB 1.752 34.285 32.500 0.055 0.000 0.978 246 K HN 0.445 nan 8.250 nan 0.000 0.472 247 V N 3.299 123.268 119.914 0.092 0.000 2.370 247 V HA 0.112 4.232 4.120 -0.000 0.000 0.279 247 V C 0.016 176.117 176.094 0.011 0.000 1.029 247 V CA -0.515 61.860 62.300 0.125 0.000 0.870 247 V CB 0.783 32.658 31.823 0.088 0.000 0.984 247 V HN 0.881 nan 8.190 nan 0.000 0.451 248 W N 2.971 124.306 121.300 0.058 0.000 2.683 248 W HA 0.322 4.982 4.660 -0.000 0.000 0.267 248 W C 0.977 177.514 176.519 0.029 0.000 1.243 248 W CA 0.036 57.408 57.345 0.045 0.000 1.380 248 W CB 0.614 30.100 29.460 0.044 0.000 1.063 248 W HN 0.394 nan 8.180 nan 0.000 0.599 249 K N -0.183 120.371 120.400 0.256 0.000 2.542 249 K HA 0.633 4.953 4.320 -0.000 0.000 0.259 249 K C -1.358 175.299 176.600 0.095 0.000 0.932 249 K CA -0.559 55.816 56.287 0.146 0.000 0.820 249 K CB 1.694 34.278 32.500 0.139 0.000 1.345 249 K HN -0.173 nan 8.250 nan 0.000 0.432 250 A N 1.270 124.127 122.820 0.061 0.000 2.609 250 A HA 0.760 5.080 4.320 -0.000 0.000 0.291 250 A C -1.470 176.134 177.584 0.032 0.000 1.096 250 A CA -0.665 51.401 52.037 0.049 0.000 0.684 250 A CB 1.634 20.665 19.000 0.052 0.000 1.282 250 A HN 0.742 nan 8.150 nan 0.000 0.412 251 S N -0.604 115.114 115.700 0.030 0.000 2.599 251 S HA 0.787 5.257 4.470 -0.000 0.000 0.287 251 S C -0.895 173.718 174.600 0.021 0.000 1.105 251 S CA -0.713 57.499 58.200 0.019 0.000 0.899 251 S CB 1.394 64.604 63.200 0.016 0.000 1.100 251 S HN 1.125 nan 8.310 nan 0.000 0.482 252 V N 1.987 121.908 119.914 0.013 0.000 2.472 252 V HA 0.478 4.598 4.120 -0.000 0.000 0.290 252 V C -0.446 175.655 176.094 0.011 0.000 1.037 252 V CA -0.673 61.635 62.300 0.014 0.000 0.908 252 V CB 1.134 32.959 31.823 0.003 0.000 0.985 252 V HN 0.842 nan 8.190 nan 0.000 0.454 253 I N 3.233 123.811 120.570 0.014 0.000 2.354 253 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 253 I C 0.841 176.963 176.117 0.007 0.000 1.007 253 I CA -0.343 60.962 61.300 0.009 0.000 1.167 253 I CB 1.507 39.512 38.000 0.008 0.000 1.320 253 I HN 0.556 nan 8.210 nan 0.000 0.458 254 D N 3.428 123.830 120.400 0.004 0.000 2.263 254 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 254 D C 0.625 176.926 176.300 0.002 0.000 0.971 254 D CA 0.831 54.833 54.000 0.002 0.000 0.867 254 D CB 0.296 41.095 40.800 -0.001 0.000 0.929 254 D HN 0.415 nan 8.370 nan 0.000 0.492 255 T N 0.962 115.517 114.554 0.002 0.000 2.891 255 T HA 0.258 4.608 4.350 -0.000 0.000 0.296 255 T C 0.267 174.968 174.700 0.001 0.000 1.025 255 T CA 0.157 62.258 62.100 0.001 0.000 1.149 255 T CB 1.008 69.876 68.868 -0.000 0.000 1.007 255 T HN 0.114 nan 8.240 nan 0.000 0.528 256 A N 3.410 126.230 122.820 0.001 0.000 2.256 256 A HA 0.840 5.160 4.320 -0.000 0.000 0.318 256 A C 0.457 178.040 177.584 -0.001 0.000 1.103 256 A CA -0.735 51.303 52.037 0.002 0.000 0.860 256 A CB 0.868 19.869 19.000 0.002 0.000 1.182 256 A HN 0.885 nan 8.150 nan 0.000 0.501 257 T N -1.864 112.690 114.554 -0.001 0.000 2.923 257 T HA 0.383 4.733 4.350 -0.000 0.000 0.311 257 T C -0.037 174.661 174.700 -0.005 0.000 1.183 257 T CA -0.681 61.416 62.100 -0.005 0.000 1.020 257 T CB 1.297 70.158 68.868 -0.012 0.000 1.165 257 T HN 0.474 nan 8.240 nan 0.000 0.482 258 N N 0.541 119.237 118.700 -0.006 0.000 2.446 258 N HA 0.275 5.015 4.740 -0.000 0.000 0.179 258 N C 0.963 176.467 175.510 -0.010 0.000 1.054 258 N CA 0.321 53.368 53.050 -0.006 0.000 0.905 258 N CB 0.031 38.515 38.487 -0.006 0.000 0.973 258 N HN 0.926 nan 8.380 nan 0.000 0.448 259 A N 1.078 123.889 122.820 -0.016 0.000 2.580 259 A HA 0.338 4.658 4.320 -0.000 0.000 0.244 259 A C 0.601 178.168 177.584 -0.028 0.000 1.045 259 A CA -0.161 51.860 52.037 -0.027 0.000 0.761 259 A CB -0.221 18.757 19.000 -0.037 0.000 0.962 259 A HN 0.328 nan 8.150 nan 0.000 0.512 260 A N 4.856 127.656 122.820 -0.032 0.000 2.531 260 A HA 0.459 4.779 4.320 -0.000 0.000 0.236 260 A C -2.202 175.355 177.584 -0.046 0.000 1.062 260 A CA -0.849 51.172 52.037 -0.027 0.000 0.760 260 A CB -0.547 18.436 19.000 -0.028 0.000 0.995 260 A HN 0.649 nan 8.150 nan 0.000 0.501 261 P HA 0.276 nan 4.420 nan 0.000 0.261 261 P C 0.984 178.232 177.300 -0.087 0.000 1.203 261 P CA 1.838 64.951 63.100 0.022 0.000 0.767 261 P CB 0.634 32.410 31.700 0.125 0.000 0.785 262 G N 1.932 110.490 108.800 -0.402 0.000 2.253 262 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.209 262 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.209 262 G C 0.266 174.858 174.900 -0.514 0.000 0.997 262 G CA -0.375 44.262 45.100 -0.771 0.000 0.640 262 G HN 0.507 nan 8.290 nan 0.000 0.496 263 T N 2.224 116.594 114.554 -0.307 0.000 2.817 263 T HA 0.443 4.793 4.350 -0.000 0.000 0.295 263 T C 0.854 175.433 174.700 -0.202 0.000 0.958 263 T CA 0.272 62.254 62.100 -0.195 0.000 1.157 263 T CB 0.764 69.561 68.868 -0.119 0.000 0.898 263 T HN 0.319 nan 8.240 nan 0.000 0.536 264 I N 4.955 125.441 120.570 -0.139 0.000 2.421 264 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 264 I C 1.369 177.452 176.117 -0.056 0.000 1.089 264 I CA -0.133 61.115 61.300 -0.086 0.000 1.354 264 I CB 0.589 38.592 38.000 0.005 0.000 1.413 264 I HN 0.632 nan 8.210 nan 0.000 0.513 265 L N 5.238 126.425 121.223 -0.060 0.000 2.162 265 L HA 0.198 4.538 4.340 -0.000 0.000 0.205 265 L C 0.683 177.541 176.870 -0.020 0.000 1.086 265 L CA 0.944 55.761 54.840 -0.038 0.000 0.778 265 L CB -0.193 41.842 42.059 -0.039 0.000 0.928 265 L HN 0.629 nan 8.230 nan 0.000 0.446 266 E N -1.383 118.807 120.200 -0.016 0.000 2.430 266 E HA 0.662 5.012 4.350 -0.000 0.000 0.279 266 E C -1.498 175.103 176.600 0.001 0.000 1.003 266 E CA -0.584 55.814 56.400 -0.005 0.000 0.801 266 E CB 2.664 32.359 29.700 -0.009 0.000 1.313 266 E HN -0.012 nan 8.360 nan 0.000 0.459 267 A N 2.271 125.097 122.820 0.010 0.000 2.604 267 A HA 0.547 4.867 4.320 -0.000 0.000 0.285 267 A C -1.142 176.447 177.584 0.008 0.000 1.095 267 A CA -0.611 51.433 52.037 0.013 0.000 0.842 267 A CB -0.081 18.962 19.000 0.071 0.000 1.385 267 A HN 0.694 nan 8.150 nan 0.000 0.404 268 N N 0.417 119.112 118.700 -0.008 0.000 3.449 268 N HA 0.342 5.082 4.740 -0.000 0.000 0.312 268 N C 0.610 176.111 175.510 -0.014 0.000 1.582 268 N CA -0.513 52.533 53.050 -0.007 0.000 0.850 268 N CB 0.454 38.939 38.487 -0.004 0.000 1.822 268 N HN 0.140 nan 8.380 nan 0.000 0.577 269 K N -1.154 119.240 120.400 -0.011 0.000 2.127 269 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 269 K C 0.883 177.475 176.600 -0.013 0.000 1.047 269 K CA 1.851 58.131 56.287 -0.012 0.000 0.927 269 K CB -0.142 32.353 32.500 -0.009 0.000 0.716 269 K HN 0.451 nan 8.250 nan 0.000 0.450 270 Q N -0.630 119.163 119.800 -0.012 0.000 2.482 270 Q HA 0.148 4.487 4.340 -0.000 0.000 0.209 270 Q C 0.083 176.074 176.000 -0.014 0.000 0.961 270 Q CA 0.696 56.493 55.803 -0.010 0.000 0.945 270 Q CB 0.893 29.627 28.738 -0.007 0.000 1.012 270 Q HN 0.503 nan 8.270 nan 0.000 0.515 271 G N -0.550 108.235 108.800 -0.024 0.000 2.497 271 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 271 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 271 G C -1.164 173.704 174.900 -0.052 0.000 1.288 271 G CA -0.995 44.082 45.100 -0.038 0.000 0.899 271 G HN 0.080 nan 8.290 nan 0.000 0.608 272 I N 1.292 121.809 120.570 -0.088 0.000 2.307 272 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 272 I C 0.710 176.790 176.117 -0.061 0.000 1.021 272 I CA -0.288 60.950 61.300 -0.104 0.000 1.224 272 I CB 1.469 39.311 38.000 -0.263 0.000 1.376 272 I HN 0.410 nan 8.210 nan 0.000 0.470 273 Q N 5.612 125.387 119.800 -0.042 0.000 2.294 273 Q HA 0.513 4.853 4.340 -0.000 0.000 0.257 273 Q C -0.957 174.998 176.000 -0.076 0.000 0.955 273 Q CA -0.483 55.298 55.803 -0.036 0.000 0.936 273 Q CB 2.170 30.893 28.738 -0.026 0.000 1.188 273 Q HN 0.440 nan 8.270 nan 0.000 0.420 274 V N 1.596 121.450 119.914 -0.101 0.000 2.540 274 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 274 V C -0.159 175.828 176.094 -0.180 0.000 1.035 274 V CA -1.022 61.115 62.300 -0.272 0.000 0.873 274 V CB 1.717 33.140 31.823 -0.667 0.000 0.992 274 V HN 0.877 nan 8.190 nan 0.000 0.428 275 A N 3.527 126.232 122.820 -0.192 0.000 2.477 275 A HA 0.643 4.963 4.320 -0.000 0.000 0.246 275 A C 0.630 178.211 177.584 -0.005 0.000 1.078 275 A CA 0.516 52.506 52.037 -0.079 0.000 0.770 275 A CB 0.231 19.183 19.000 -0.080 0.000 1.011 275 A HN 1.103 nan 8.150 nan 0.000 0.494 276 T N -0.983 113.628 114.554 0.095 0.000 2.762 276 T HA 0.591 4.941 4.350 -0.000 0.000 0.272 276 T C 1.148 175.915 174.700 0.112 0.000 0.982 276 T CA 0.078 62.297 62.100 0.198 0.000 1.013 276 T CB 1.083 70.081 68.868 0.217 0.000 1.309 276 T HN 0.954 nan 8.240 nan 0.000 0.572 277 G N -0.536 108.329 108.800 0.107 0.000 2.776 277 G HA2 0.231 4.191 3.960 -0.000 0.000 0.209 277 G HA3 0.231 4.191 3.960 -0.000 0.000 0.209 277 G C 0.031 174.956 174.900 0.041 0.000 1.145 277 G CA 0.388 45.526 45.100 0.064 0.000 0.791 277 G HN 0.857 nan 8.290 nan 0.000 0.530 278 D N -1.201 119.224 120.400 0.042 0.000 2.192 278 D HA 0.422 5.062 4.640 -0.000 0.000 0.200 278 D C 0.219 176.535 176.300 0.026 0.000 1.281 278 D CA 0.852 54.867 54.000 0.024 0.000 0.895 278 D CB 0.312 41.120 40.800 0.012 0.000 1.643 278 D HN 0.701 nan 8.370 nan 0.000 0.510 279 G N 1.856 110.670 108.800 0.024 0.000 2.710 279 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.668 279 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.668 279 G C -0.727 174.193 174.900 0.034 0.000 1.320 279 G CA -0.450 44.663 45.100 0.022 0.000 0.860 279 G HN 0.509 nan 8.290 nan 0.000 0.538 280 I N -0.036 120.552 120.570 0.029 0.000 2.377 280 I HA 0.520 4.690 4.170 -0.000 0.000 0.293 280 I C 0.039 176.189 176.117 0.054 0.000 0.987 280 I CA -0.865 60.454 61.300 0.032 0.000 1.185 280 I CB 1.676 39.682 38.000 0.010 0.000 1.341 280 I HN 0.522 nan 8.210 nan 0.000 0.455 281 L N 6.597 127.878 121.223 0.096 0.000 2.272 281 L HA 0.414 4.754 4.340 -0.000 0.000 0.289 281 L C -0.334 176.593 176.870 0.094 0.000 1.032 281 L CA -0.058 54.859 54.840 0.128 0.000 0.810 281 L CB 0.866 43.083 42.059 0.265 0.000 1.205 281 L HN 0.481 nan 8.230 nan 0.000 0.422 282 N N 5.109 123.845 118.700 0.060 0.000 2.589 282 N HA 0.285 5.025 4.740 -0.000 0.000 0.232 282 N C -1.134 174.398 175.510 0.038 0.000 1.015 282 N CA -0.286 52.784 53.050 0.033 0.000 0.931 282 N CB 0.242 38.739 38.487 0.017 0.000 1.150 282 N HN 0.591 nan 8.380 nan 0.000 0.512 283 L N 4.426 125.669 121.223 0.033 0.000 2.500 283 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 283 L C 1.195 178.060 176.870 -0.007 0.000 1.149 283 L CA -0.013 54.842 54.840 0.026 0.000 0.897 283 L CB 0.473 42.531 42.059 -0.003 0.000 1.178 283 L HN 0.513 nan 8.230 nan 0.000 0.473 284 L N 1.501 122.740 121.223 0.026 0.000 2.388 284 L HA 0.176 4.516 4.340 -0.000 0.000 0.209 284 L C 0.938 177.828 176.870 0.033 0.000 1.061 284 L CA 0.464 55.316 54.840 0.020 0.000 0.834 284 L CB 0.308 42.385 42.059 0.030 0.000 1.029 284 L HN 0.542 nan 8.230 nan 0.000 0.473 285 S N 0.209 115.959 115.700 0.083 0.000 2.647 285 S HA 0.722 5.192 4.470 -0.000 0.000 0.300 285 S C -1.033 173.688 174.600 0.202 0.000 1.129 285 S CA -0.488 57.776 58.200 0.106 0.000 1.029 285 S CB 0.931 64.197 63.200 0.111 0.000 1.007 285 S HN -0.003 nan 8.310 nan 0.000 0.484 286 L N 3.466 124.796 121.223 0.178 0.000 2.371 286 L HA 0.653 4.993 4.340 -0.000 0.000 0.262 286 L C -0.289 176.752 176.870 0.286 0.000 1.006 286 L CA -0.450 54.555 54.840 0.275 0.000 0.818 286 L CB 1.952 44.140 42.059 0.214 0.000 1.354 286 L HN 0.653 nan 8.230 nan 0.000 0.415 287 Q N 2.115 122.148 119.800 0.389 0.000 2.394 287 Q HA 0.491 4.831 4.340 -0.000 0.000 0.261 287 Q C -2.625 173.565 176.000 0.316 0.000 1.023 287 Q CA -1.644 54.358 55.803 0.331 0.000 0.720 287 Q CB 2.167 31.196 28.738 0.487 0.000 1.241 287 Q HN 0.317 nan 8.270 nan 0.000 0.483 288 P HA 0.115 nan 4.420 nan 0.000 0.274 288 P C -1.037 176.411 177.300 0.247 0.000 1.237 288 P CA -0.206 63.107 63.100 0.355 0.000 0.793 288 P CB 0.699 32.642 31.700 0.406 0.000 0.977 289 A N 1.767 124.721 122.820 0.222 0.000 2.567 289 A HA 0.382 4.702 4.320 -0.000 0.000 0.240 289 A C 1.572 179.236 177.584 0.134 0.000 1.053 289 A CA 0.900 53.024 52.037 0.145 0.000 0.755 289 A CB -1.650 17.418 19.000 0.114 0.000 0.978 289 A HN 0.877 nan 8.150 nan 0.000 0.507 290 G N 1.575 110.436 108.800 0.101 0.000 2.212 290 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.266 290 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.266 290 G C 0.389 175.335 174.900 0.076 0.000 0.978 290 G CA 0.923 46.071 45.100 0.081 0.000 0.632 290 G HN 0.800 nan 8.290 nan 0.000 0.537 291 K N 0.209 120.665 120.400 0.094 0.000 2.245 291 K HA 0.659 4.979 4.320 -0.000 0.000 0.234 291 K C 0.503 177.142 176.600 0.064 0.000 1.021 291 K CA -0.664 55.665 56.287 0.070 0.000 0.898 291 K CB 1.119 33.666 32.500 0.078 0.000 1.163 291 K HN 0.255 nan 8.250 nan 0.000 0.459 292 K N 0.330 120.741 120.400 0.019 0.000 2.148 292 K HA 0.468 4.787 4.320 -0.000 0.000 0.239 292 K C -0.195 176.364 176.600 -0.070 0.000 1.018 292 K CA -0.720 55.549 56.287 -0.029 0.000 0.923 292 K CB 0.977 33.435 32.500 -0.071 0.000 1.117 292 K HN 0.687 nan 8.250 nan 0.000 0.477 293 A N 2.099 124.770 122.820 -0.249 0.000 2.540 293 A HA 0.196 4.516 4.320 -0.000 0.000 0.239 293 A C 0.052 177.512 177.584 -0.206 0.000 1.061 293 A CA 0.429 52.239 52.037 -0.378 0.000 0.758 293 A CB -0.413 17.888 19.000 -1.165 0.000 0.991 293 A HN 0.727 nan 8.150 nan 0.000 0.502 294 M N 1.639 121.188 119.600 -0.084 0.000 2.575 294 M HA 0.600 5.080 4.480 -0.000 0.000 0.284 294 M C -0.164 176.124 176.300 -0.020 0.000 1.253 294 M CA -0.476 54.793 55.300 -0.051 0.000 0.861 294 M CB 1.810 34.399 32.600 -0.019 0.000 1.733 294 M HN 0.758 nan 8.290 nan 0.000 0.462 295 S N 1.358 117.042 115.700 -0.026 0.000 2.580 295 S HA 0.409 4.879 4.470 -0.000 0.000 0.266 295 S C 1.124 175.716 174.600 -0.014 0.000 1.354 295 S CA 0.011 58.201 58.200 -0.017 0.000 1.008 295 S CB 0.838 64.025 63.200 -0.021 0.000 0.898 295 S HN 0.962 nan 8.310 nan 0.000 0.555 296 A N 0.842 123.647 122.820 -0.025 0.000 1.902 296 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 296 A C 2.304 179.867 177.584 -0.036 0.000 1.181 296 A CA 1.666 53.671 52.037 -0.052 0.000 0.623 296 A CB -1.146 17.813 19.000 -0.068 0.000 0.818 296 A HN 0.959 nan 8.150 nan 0.000 0.443 297 Q N -0.284 119.501 119.800 -0.025 0.000 2.002 297 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 297 Q C 1.446 177.435 176.000 -0.018 0.000 0.988 297 Q CA 2.245 58.037 55.803 -0.019 0.000 0.843 297 Q CB -0.333 28.395 28.738 -0.017 0.000 0.908 297 Q HN 0.587 nan 8.270 nan 0.000 0.420 298 D N 0.560 120.949 120.400 -0.018 0.000 2.104 298 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 298 D C 1.941 178.229 176.300 -0.021 0.000 0.994 298 D CA 0.980 54.968 54.000 -0.020 0.000 0.830 298 D CB -0.391 40.396 40.800 -0.021 0.000 0.959 298 D HN 0.225 nan 8.370 nan 0.000 0.452 299 L N 0.556 121.774 121.223 -0.007 0.000 2.012 299 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 299 L C 2.145 179.011 176.870 -0.007 0.000 1.073 299 L CA 1.425 56.269 54.840 0.007 0.000 0.748 299 L CB -0.587 41.516 42.059 0.073 0.000 0.891 299 L HN 0.048 nan 8.230 nan 0.000 0.431 300 L N -0.445 120.786 121.223 0.014 0.000 2.191 300 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 300 L C 2.315 179.172 176.870 -0.021 0.000 1.103 300 L CA 0.874 55.731 54.840 0.028 0.000 0.769 300 L CB -0.738 41.340 42.059 0.033 0.000 0.908 300 L HN 0.401 nan 8.230 nan 0.000 0.438 301 N N -0.621 118.059 118.700 -0.033 0.000 2.142 301 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 301 N C 2.028 177.495 175.510 -0.072 0.000 1.023 301 N CA 1.433 54.458 53.050 -0.042 0.000 0.852 301 N CB 0.028 38.495 38.487 -0.034 0.000 0.998 301 N HN 0.200 nan 8.380 nan 0.000 0.424 302 S N 0.631 116.273 115.700 -0.098 0.000 2.345 302 S HA -0.023 4.447 4.470 -0.000 0.000 0.220 302 S C 0.811 175.267 174.600 -0.239 0.000 1.031 302 S CA 0.944 59.056 58.200 -0.147 0.000 0.996 302 S CB 0.146 63.254 63.200 -0.153 0.000 0.882 302 S HN 0.451 nan 8.310 nan 0.000 0.445 303 R N 0.687 120.992 120.500 -0.325 0.000 2.855 303 R HA 0.390 4.730 4.340 -0.000 0.000 0.261 303 R C 0.018 176.144 176.300 -0.290 0.000 1.826 303 R CA -0.343 55.464 56.100 -0.488 0.000 1.435 303 R CB 0.191 29.779 30.300 -1.185 0.000 1.383 303 R HN 0.100 nan 8.270 nan 0.000 0.583 304 R N 2.140 122.579 120.500 -0.101 0.000 2.115 304 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 304 R C 1.585 177.922 176.300 0.062 0.000 1.111 304 R CA 1.955 58.077 56.100 0.036 0.000 0.976 304 R CB 0.224 30.541 30.300 0.028 0.000 0.870 304 R HN 0.643 nan 8.270 nan 0.000 0.445 305 E N -0.089 120.107 120.200 -0.006 0.000 2.233 305 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 305 E C 1.137 177.836 176.600 0.166 0.000 1.004 305 E CA 1.124 57.561 56.400 0.061 0.000 0.819 305 E CB -0.496 29.236 29.700 0.052 0.000 0.738 305 E HN 0.439 nan 8.360 nan 0.000 0.478 306 W N 0.504 121.723 121.300 -0.136 0.000 2.409 306 W HA 0.081 4.741 4.660 -0.000 0.000 0.299 306 W C 1.018 177.194 176.519 -0.572 0.000 1.203 306 W CA 0.279 57.375 57.345 -0.416 0.000 1.298 306 W CB -0.717 28.356 29.460 -0.643 0.000 1.127 306 W HN -0.030 nan 8.180 nan 0.000 0.528 307 F N 0.630 120.730 119.950 0.249 0.000 2.550 307 F HA 0.269 4.796 4.527 -0.000 0.000 0.312 307 F C 0.246 176.085 175.800 0.066 0.000 1.256 307 F CA -1.131 56.947 58.000 0.130 0.000 1.182 307 F CB -0.460 38.614 39.000 0.122 0.000 1.383 307 F HN -0.422 nan 8.300 nan 0.000 0.541 308 V N -0.259 119.741 119.914 0.143 0.000 2.455 308 V HA 0.479 4.599 4.120 -0.000 0.000 0.273 308 V C -2.404 173.729 176.094 0.065 0.000 1.045 308 V CA -2.615 59.740 62.300 0.091 0.000 0.976 308 V CB 0.608 32.464 31.823 0.055 0.000 0.993 308 V HN 0.093 nan 8.190 nan 0.000 0.475 309 P HA 0.220 nan 4.420 nan 0.000 0.269 309 P C 1.216 178.519 177.300 0.006 0.000 1.211 309 P CA 1.832 64.946 63.100 0.024 0.000 0.781 309 P CB 0.529 32.239 31.700 0.018 0.000 0.877 310 G N -0.060 108.733 108.800 -0.012 0.000 2.245 310 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 310 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 310 G C 0.267 175.151 174.900 -0.025 0.000 0.985 310 G CA 0.022 45.111 45.100 -0.018 0.000 0.625 310 G HN 0.564 nan 8.290 nan 0.000 0.536 311 N N 0.472 119.157 118.700 -0.024 0.000 2.509 311 N HA 0.611 5.351 4.740 -0.000 0.000 0.287 311 N C 0.231 175.700 175.510 -0.069 0.000 1.121 311 N CA -0.399 52.630 53.050 -0.035 0.000 0.977 311 N CB 0.642 39.117 38.487 -0.021 0.000 1.167 311 N HN 0.146 nan 8.380 nan 0.000 0.476 312 R N 1.491 121.947 120.500 -0.073 0.000 2.368 312 R HA 0.457 4.797 4.340 -0.000 0.000 0.302 312 R C -0.585 175.654 176.300 -0.102 0.000 1.002 312 R CA -0.582 55.455 56.100 -0.104 0.000 0.929 312 R CB 0.785 31.044 30.300 -0.070 0.000 1.073 312 R HN 0.509 nan 8.270 nan 0.000 0.464 313 L N 3.021 124.149 121.223 -0.157 0.000 2.331 313 L HA 0.423 4.763 4.340 -0.000 0.000 0.275 313 L C 0.206 177.111 176.870 0.059 0.000 1.022 313 L CA -0.813 53.987 54.840 -0.067 0.000 0.812 313 L CB 1.627 43.641 42.059 -0.075 0.000 1.257 313 L HN 0.402 nan 8.230 nan 0.000 0.435 314 V N 0.000 119.961 119.914 0.079 0.000 2.409 314 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 314 V CA 0.000 62.344 62.300 0.074 0.000 1.235 314 V CB 0.000 31.914 31.823 0.151 0.000 1.184 314 V HN 0.000 nan 8.190 nan 0.000 0.556