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 3dx9_1_D DATA FIRST_RESID 2 DATA SEQUENCE TGVSQNPRHK ITKRGQNVTF RcDPISEHNR XXXXXXXLYW YRQTLGQGPE DATA SEQUENCE FLTYFQNEAQ XXXXLEKSRL LSDRFSAERP XKGSFSTLEI QRTEQGDSAM DATA SEQUENCE YLcASRYRDD SYNEQFFGPG TRLTVLEDLK NVFPPEVAVF EPSEAEISHT DATA SEQUENCE QKATLVcLAT GFYPDHVELS WWVNGKEVHS GVCTDPQPLK EQPALNDSRY DATA SEQUENCE ALSSRLRVSA TFWQNPRNHF RcQVQFYGLS ENDEWTQDRA KPVTQIVSAE DATA SEQUENCE AWGRAD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.818 174.700 0.196 0.000 1.109 2 T CA 0.000 62.179 62.100 0.132 0.000 1.349 2 T CB 0.000 68.912 68.868 0.073 0.000 0.612 3 G N 2.056 110.874 108.800 0.031 0.000 3.690 3 G HA2 0.497 4.457 3.960 0.000 0.000 0.283 3 G HA3 0.497 4.457 3.960 0.000 0.000 0.283 3 G C 0.217 175.066 174.900 -0.084 0.000 1.057 3 G CA 0.285 45.351 45.100 -0.056 0.000 0.821 3 G HN 0.578 nan 8.290 nan 0.000 0.526 4 V N 0.898 120.787 119.914 -0.041 0.000 2.686 4 V HA 0.823 4.943 4.120 0.000 0.000 0.295 4 V C -0.113 175.975 176.094 -0.009 0.000 1.057 4 V CA -0.180 62.092 62.300 -0.047 0.000 1.012 4 V CB 1.581 33.384 31.823 -0.034 0.000 1.006 4 V HN 0.342 nan 8.190 nan 0.000 0.477 5 S N 4.417 120.109 115.700 -0.013 0.000 2.568 5 S HA 0.763 5.233 4.470 0.000 0.000 0.293 5 S C -0.847 173.766 174.600 0.022 0.000 1.089 5 S CA -0.859 57.347 58.200 0.009 0.000 0.945 5 S CB 1.944 65.149 63.200 0.007 0.000 1.077 5 S HN 0.922 nan 8.310 nan 0.000 0.485 6 Q N 0.639 120.463 119.800 0.039 0.000 2.389 6 Q HA 0.550 4.890 4.340 0.000 0.000 0.277 6 Q C -1.526 174.514 176.000 0.067 0.000 1.082 6 Q CA -0.854 54.990 55.803 0.068 0.000 0.810 6 Q CB 2.171 30.952 28.738 0.071 0.000 1.374 6 Q HN 0.715 nan 8.270 nan 0.000 0.422 7 N N 2.182 120.941 118.700 0.098 0.000 2.397 7 N HA 0.420 5.160 4.740 0.000 0.000 0.291 7 N C -2.749 172.833 175.510 0.121 0.000 1.065 7 N CA -1.166 51.932 53.050 0.080 0.000 0.884 7 N CB 2.488 41.013 38.487 0.065 0.000 1.551 7 N HN 0.338 nan 8.380 nan 0.000 0.487 8 P HA 0.305 nan 4.420 nan 0.000 0.293 8 P C 0.607 177.895 177.300 -0.019 0.000 1.304 8 P CA -0.306 62.803 63.100 0.015 0.000 0.767 8 P CB 1.711 33.394 31.700 -0.029 0.000 1.247 9 R N -0.425 120.085 120.500 0.018 0.000 2.153 9 R HA -0.024 4.316 4.340 0.000 0.000 0.218 9 R C 0.970 177.287 176.300 0.030 0.000 1.072 9 R CA 1.354 57.461 56.100 0.011 0.000 0.990 9 R CB -0.474 29.829 30.300 0.004 0.000 0.889 9 R HN 0.724 nan 8.270 nan 0.000 0.452 10 H N -3.031 115.987 119.070 -0.086 0.000 3.014 10 H HA 0.552 5.108 4.556 0.000 0.000 0.337 10 H C -1.749 173.581 175.328 0.003 0.000 1.320 10 H CA -1.126 54.887 56.048 -0.058 0.000 1.128 10 H CB 1.054 30.820 29.762 0.008 0.000 1.862 10 H HN -0.108 nan 8.280 nan 0.000 0.536 11 K N 1.938 122.242 120.400 -0.162 0.000 2.570 11 K HA 0.448 4.768 4.320 0.000 0.000 0.256 11 K C -2.030 174.607 176.600 0.060 0.000 0.939 11 K CA -0.378 55.825 56.287 -0.141 0.000 0.833 11 K CB 1.208 33.739 32.500 0.051 0.000 1.318 11 K HN 0.676 nan 8.250 nan 0.000 0.433 12 I N 4.615 125.228 120.570 0.072 0.000 2.355 12 I HA 0.382 4.552 4.170 0.000 0.000 0.288 12 I C -0.249 175.929 176.117 0.100 0.000 0.999 12 I CA -0.732 60.641 61.300 0.122 0.000 1.163 12 I CB 1.874 39.967 38.000 0.154 0.000 1.316 12 I HN 0.719 nan 8.210 nan 0.000 0.454 13 T N 2.394 117.009 114.554 0.101 0.000 2.950 13 T HA 0.466 4.816 4.350 0.000 0.000 0.288 13 T C -0.273 174.482 174.700 0.092 0.000 1.035 13 T CA -1.013 61.134 62.100 0.077 0.000 1.028 13 T CB 2.469 71.362 68.868 0.042 0.000 1.109 13 T HN 0.410 nan 8.240 nan 0.000 0.514 14 K N -0.179 120.266 120.400 0.075 0.000 2.102 14 K HA 0.312 4.632 4.320 0.000 0.000 0.244 14 K C 1.597 178.227 176.600 0.048 0.000 1.021 14 K CA -0.831 55.499 56.287 0.072 0.000 0.913 14 K CB 0.600 33.137 32.500 0.062 0.000 1.062 14 K HN 0.505 nan 8.250 nan 0.000 0.485 15 R N 0.652 121.180 120.500 0.046 0.000 2.094 15 R HA -0.164 4.176 4.340 0.000 0.000 0.239 15 R C 2.052 178.355 176.300 0.006 0.000 1.137 15 R CA 2.023 58.142 56.100 0.032 0.000 0.943 15 R CB -0.800 29.520 30.300 0.033 0.000 0.850 15 R HN 0.925 nan 8.270 nan 0.000 0.433 16 G N 1.786 110.587 108.800 0.002 0.000 2.450 16 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 16 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 16 G C 0.639 175.518 174.900 -0.035 0.000 1.130 16 G CA 0.400 45.490 45.100 -0.015 0.000 0.760 16 G HN 0.244 nan 8.290 nan 0.000 0.557 17 Q N 0.859 120.640 119.800 -0.032 0.000 2.454 17 Q HA 0.161 4.501 4.340 0.000 0.000 0.247 17 Q C -0.210 175.736 176.000 -0.091 0.000 1.028 17 Q CA -0.212 55.562 55.803 -0.049 0.000 0.910 17 Q CB 0.366 29.085 28.738 -0.031 0.000 1.276 17 Q HN 0.207 nan 8.270 nan 0.000 0.489 18 N N -0.226 118.410 118.700 -0.107 0.000 2.493 18 N HA 0.507 5.247 4.740 0.000 0.000 0.275 18 N C -0.684 174.716 175.510 -0.184 0.000 1.186 18 N CA -0.370 52.583 53.050 -0.161 0.000 0.978 18 N CB 1.247 39.647 38.487 -0.146 0.000 1.184 18 N HN 0.194 nan 8.380 nan 0.000 0.487 19 V N 0.023 119.765 119.914 -0.287 0.000 3.012 19 V HA 0.501 4.621 4.120 0.000 0.000 0.307 19 V C -0.872 174.900 176.094 -0.538 0.000 1.166 19 V CA -0.537 61.546 62.300 -0.361 0.000 0.974 19 V CB 2.510 34.093 31.823 -0.400 0.000 1.040 19 V HN 0.724 nan 8.190 nan 0.000 0.428 20 T N 4.474 118.737 114.554 -0.486 0.000 2.928 20 T HA 0.700 5.050 4.350 0.000 0.000 0.296 20 T C -1.235 173.311 174.700 -0.258 0.000 1.000 20 T CA -0.247 61.585 62.100 -0.446 0.000 0.989 20 T CB 0.963 69.710 68.868 -0.201 0.000 1.005 20 T HN 0.260 nan 8.240 nan 0.000 0.442 21 F N 1.600 121.505 119.950 -0.074 0.000 2.523 21 F HA 0.766 5.293 4.527 0.000 0.000 0.329 21 F C 0.547 176.426 175.800 0.132 0.000 1.061 21 F CA -1.738 56.278 58.000 0.026 0.000 0.967 21 F CB 1.343 40.372 39.000 0.048 0.000 1.218 21 F HN 0.353 nan 8.300 nan 0.000 0.480 22 R N 0.638 121.378 120.500 0.400 0.000 2.740 22 R HA 0.762 5.102 4.340 0.000 0.000 0.282 22 R C -1.843 174.667 176.300 0.351 0.000 0.969 22 R CA -0.465 55.839 56.100 0.340 0.000 0.918 22 R CB 1.760 32.158 30.300 0.163 0.000 1.175 22 R HN 0.901 nan 8.270 nan 0.000 0.464 23 c N 3.243 122.036 118.600 0.322 0.000 2.431 23 c HA 0.549 5.119 4.570 0.000 0.000 0.321 23 c C -1.373 172.772 174.090 0.092 0.000 1.202 23 c CA -0.553 55.844 56.329 0.114 0.000 1.398 23 c CB 1.200 43.606 42.510 -0.173 0.000 2.047 23 c HN 0.840 nan 8.230 nan 0.000 0.465 24 D N 7.713 128.139 120.400 0.044 0.000 2.414 24 D HA 0.379 5.019 4.640 0.000 0.000 0.232 24 D C -2.185 174.102 176.300 -0.021 0.000 1.070 24 D CA -0.533 53.493 54.000 0.044 0.000 0.839 24 D CB 2.407 43.228 40.800 0.035 0.000 1.079 24 D HN 0.525 nan 8.370 nan 0.000 0.521 25 P HA 0.231 nan 4.420 nan 0.000 0.277 25 P C 0.341 177.539 177.300 -0.170 0.000 1.271 25 P CA -0.491 62.554 63.100 -0.092 0.000 0.795 25 P CB 1.470 33.142 31.700 -0.046 0.000 1.101 26 I N 0.197 120.537 120.570 -0.383 0.000 2.648 26 I HA -0.033 4.137 4.170 0.000 0.000 0.284 26 I C 1.457 177.361 176.117 -0.355 0.000 1.153 26 I CA 0.112 61.083 61.300 -0.548 0.000 1.426 26 I CB 0.170 37.514 38.000 -1.093 0.000 1.381 26 I HN 0.352 nan 8.210 nan 0.000 0.571 27 S N 5.953 121.550 115.700 -0.172 0.000 2.702 27 S HA -0.107 4.363 4.470 0.000 0.000 0.314 27 S C 0.845 175.506 174.600 0.102 0.000 1.244 27 S CA 0.331 58.515 58.200 -0.027 0.000 1.058 27 S CB -0.084 63.108 63.200 -0.014 0.000 0.783 27 S HN 0.768 nan 8.310 nan 0.000 0.503 28 E N 1.506 121.779 120.200 0.121 0.000 3.496 28 E HA -0.227 4.123 4.350 0.000 0.000 0.300 28 E C -0.399 176.345 176.600 0.240 0.000 0.877 28 E CA 0.898 57.400 56.400 0.170 0.000 1.050 28 E CB -2.096 27.736 29.700 0.221 0.000 1.532 28 E HN 0.894 nan 8.360 nan 0.000 0.447 29 H N 1.092 120.211 119.070 0.082 0.000 3.160 29 H HA 0.062 4.618 4.556 0.000 0.000 0.257 29 H C 1.579 176.901 175.328 -0.010 0.000 1.140 29 H CA -0.411 55.684 56.048 0.078 0.000 1.492 29 H CB 0.513 30.327 29.762 0.087 0.000 1.529 29 H HN 0.049 nan 8.280 nan 0.000 0.490 30 N N 2.982 121.671 118.700 -0.018 0.000 2.139 30 N HA -0.217 4.523 4.740 0.000 0.000 0.199 30 N C 0.432 175.937 175.510 -0.008 0.000 1.003 30 N CA 1.679 54.699 53.050 -0.051 0.000 0.892 30 N CB 0.279 38.696 38.487 -0.118 0.000 1.039 30 N HN 0.598 nan 8.380 nan 0.000 0.461 40 Y N 2.158 122.476 120.300 0.030 0.000 2.468 40 Y HA 0.582 5.132 4.550 0.000 0.000 0.342 40 Y C -0.996 174.822 175.900 -0.136 0.000 1.021 40 Y CA -0.320 57.814 58.100 0.056 0.000 1.079 40 Y CB 1.930 40.446 38.460 0.093 0.000 1.226 40 Y HN 0.457 nan 8.280 nan 0.000 0.460 41 W N 2.066 123.417 121.300 0.084 0.000 2.656 41 W HA 0.606 5.266 4.660 0.000 0.000 0.327 41 W C -1.481 174.915 176.519 -0.205 0.000 1.041 41 W CA -0.694 56.687 57.345 0.060 0.000 1.229 41 W CB 1.245 30.747 29.460 0.070 0.000 1.397 41 W HN 0.389 nan 8.180 nan 0.000 0.479 42 Y N 1.751 122.313 120.300 0.436 0.000 2.562 42 Y HA 0.605 5.156 4.550 0.000 0.000 0.343 42 Y C 0.245 176.267 175.900 0.203 0.000 1.025 42 Y CA -1.571 56.692 58.100 0.271 0.000 1.082 42 Y CB 1.947 40.574 38.460 0.278 0.000 1.264 42 Y HN 0.333 nan 8.280 nan 0.000 0.478 43 R N 1.363 121.965 120.500 0.170 0.000 2.803 43 R HA 0.718 5.058 4.340 0.000 0.000 0.276 43 R C -1.645 174.607 176.300 -0.079 0.000 0.978 43 R CA -0.944 55.068 56.100 -0.148 0.000 0.939 43 R CB 2.325 32.354 30.300 -0.451 0.000 1.179 43 R HN 0.793 nan 8.270 nan 0.000 0.472 44 Q N 1.477 121.186 119.800 -0.153 0.000 2.289 44 Q HA 0.328 4.669 4.340 0.000 0.000 0.270 44 Q C -1.508 174.431 176.000 -0.102 0.000 1.038 44 Q CA -0.667 55.082 55.803 -0.090 0.000 0.812 44 Q CB 2.717 31.414 28.738 -0.069 0.000 1.300 44 Q HN 0.896 nan 8.270 nan 0.000 0.427 45 T N 0.020 114.535 114.554 -0.064 0.000 2.942 45 T HA 0.487 4.837 4.350 0.000 0.000 0.289 45 T C -0.338 174.342 174.700 -0.033 0.000 1.044 45 T CA -0.916 61.158 62.100 -0.044 0.000 1.023 45 T CB 1.042 69.900 68.868 -0.017 0.000 1.123 45 T HN 0.530 nan 8.240 nan 0.000 0.512 46 L N 2.138 123.348 121.223 -0.021 0.000 2.559 46 L HA 0.403 4.743 4.340 0.000 0.000 0.274 46 L C 1.343 178.209 176.870 -0.008 0.000 1.205 46 L CA 2.021 56.851 54.840 -0.016 0.000 0.907 46 L CB -0.799 41.260 42.059 0.001 0.000 1.153 46 L HN 1.212 nan 8.230 nan 0.000 0.490 47 G N 2.716 111.506 108.800 -0.017 0.000 2.179 47 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 47 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 47 G C 0.282 175.171 174.900 -0.020 0.000 0.977 47 G CA 0.394 45.486 45.100 -0.014 0.000 0.641 47 G HN 0.691 nan 8.290 nan 0.000 0.533 48 Q N -0.559 119.225 119.800 -0.027 0.000 2.416 48 Q HA 0.600 4.940 4.340 0.000 0.000 0.279 48 Q C 0.555 176.528 176.000 -0.044 0.000 1.101 48 Q CA -0.476 55.311 55.803 -0.027 0.000 0.830 48 Q CB 1.985 30.714 28.738 -0.014 0.000 1.402 48 Q HN 0.385 nan 8.270 nan 0.000 0.445 49 G N 1.054 109.828 108.800 -0.043 0.000 2.537 49 G HA2 0.423 4.383 3.960 0.000 0.000 0.273 49 G HA3 0.423 4.383 3.960 0.000 0.000 0.273 49 G C -2.491 172.379 174.900 -0.049 0.000 1.189 49 G CA -0.949 44.110 45.100 -0.068 0.000 0.881 49 G HN 0.285 nan 8.290 nan 0.000 0.535 50 P HA 0.149 nan 4.420 nan 0.000 0.268 50 P C -0.491 176.899 177.300 0.150 0.000 1.205 50 P CA 0.198 63.290 63.100 -0.014 0.000 0.771 50 P CB 0.841 32.407 31.700 -0.223 0.000 0.858 51 E N 1.925 122.261 120.200 0.226 0.000 2.133 51 E HA 0.290 4.640 4.350 0.000 0.000 0.274 51 E C -0.852 175.962 176.600 0.357 0.000 0.930 51 E CA -0.915 55.631 56.400 0.242 0.000 0.770 51 E CB 0.438 30.201 29.700 0.104 0.000 1.104 51 E HN 0.306 nan 8.360 nan 0.000 0.403 52 F N 4.935 125.031 119.950 0.242 0.000 2.538 52 F HA 0.083 4.611 4.527 0.000 0.000 0.371 52 F C -0.089 175.711 175.800 -0.000 0.000 1.087 52 F CA 0.305 58.335 58.000 0.050 0.000 1.250 52 F CB 0.421 39.453 39.000 0.054 0.000 1.110 52 F HN 0.517 nan 8.300 nan 0.000 0.570 53 L N 2.995 123.630 121.223 -0.981 0.000 2.488 53 L HA 0.268 4.608 4.340 0.000 0.000 0.186 53 L C 0.626 176.834 176.870 -1.104 0.000 1.124 53 L CA 0.465 54.861 54.840 -0.741 0.000 0.838 53 L CB 0.109 41.982 42.059 -0.309 0.000 1.107 53 L HN 0.679 nan 8.230 nan 0.000 0.494 54 T N -1.706 112.181 114.554 -1.111 0.000 2.786 54 T HA 0.458 4.808 4.350 0.000 0.000 0.316 54 T C -2.131 172.552 174.700 -0.028 0.000 1.503 54 T CA -0.464 61.314 62.100 -0.537 0.000 1.019 54 T CB 1.571 70.276 68.868 -0.272 0.000 1.415 54 T HN 0.144 nan 8.240 nan 0.000 0.496 55 Y N 0.599 120.896 120.300 -0.004 0.000 2.588 55 Y HA 0.862 5.412 4.550 0.000 0.000 0.343 55 Y C -2.240 173.490 175.900 -0.283 0.000 1.065 55 Y CA -1.728 56.355 58.100 -0.028 0.000 1.038 55 Y CB 0.998 39.507 38.460 0.081 0.000 1.297 55 Y HN 0.547 nan 8.280 nan 0.000 0.467 56 F N 1.553 121.457 119.950 -0.077 0.000 2.522 56 F HA 0.562 5.089 4.527 0.000 0.000 0.324 56 F C -0.412 175.324 175.800 -0.107 0.000 1.077 56 F CA -0.725 57.184 58.000 -0.150 0.000 0.944 56 F CB 2.336 41.289 39.000 -0.078 0.000 1.175 56 F HN 0.524 nan 8.300 nan 0.000 0.468 57 Q N 3.093 122.936 119.800 0.072 0.000 2.327 57 Q HA 0.444 4.784 4.340 0.000 0.000 0.270 57 Q C -0.201 175.829 176.000 0.050 0.000 1.022 57 Q CA -0.435 55.402 55.803 0.057 0.000 0.773 57 Q CB 0.707 29.466 28.738 0.036 0.000 1.251 57 Q HN 0.686 nan 8.270 nan 0.000 0.457 58 N N 2.382 121.097 118.700 0.024 0.000 1.188 58 N HA -0.323 4.418 4.740 0.000 0.000 0.128 58 N C -0.100 175.410 175.510 -0.001 0.000 0.759 58 N CA 2.013 55.058 53.050 -0.008 0.000 0.905 58 N CB -0.832 37.646 38.487 -0.015 0.000 1.156 58 N HN 0.733 nan 8.380 nan 0.000 0.553 59 E N 0.146 120.342 120.200 -0.007 0.000 2.502 59 E HA 0.439 4.790 4.350 0.000 0.000 0.194 59 E C 0.052 176.746 176.600 0.157 0.000 1.062 59 E CA 0.768 57.169 56.400 0.002 0.000 0.867 59 E CB 0.145 29.825 29.700 -0.034 0.000 0.888 59 E HN 0.590 nan 8.360 nan 0.000 0.510 60 A N 1.446 124.351 122.820 0.143 0.000 2.276 60 A HA 0.280 4.600 4.320 0.000 0.000 0.300 60 A C 0.027 177.608 177.584 -0.004 0.000 1.235 60 A CA -0.555 51.527 52.037 0.075 0.000 0.867 60 A CB 0.512 19.508 19.000 -0.007 0.000 1.137 60 A HN 0.138 nan 8.150 nan 0.000 0.527 67 E N 0.908 120.895 120.200 -0.356 0.000 2.388 67 E HA 0.416 4.766 4.350 0.000 0.000 0.289 67 E C -1.392 175.250 176.600 0.070 0.000 0.944 67 E CA -0.528 55.853 56.400 -0.033 0.000 0.792 67 E CB 1.559 31.367 29.700 0.180 0.000 1.239 67 E HN 0.093 nan 8.360 nan 0.000 0.412 68 K N 2.134 122.570 120.400 0.061 0.000 2.324 68 K HA 0.515 4.835 4.320 0.000 0.000 0.253 68 K C -0.590 176.079 176.600 0.114 0.000 0.932 68 K CA -0.751 55.548 56.287 0.021 0.000 0.799 68 K CB 1.858 34.312 32.500 -0.076 0.000 1.154 68 K HN 0.411 nan 8.250 nan 0.000 0.425 69 S N 2.374 118.139 115.700 0.109 0.000 2.576 69 S HA 0.148 4.618 4.470 0.000 0.000 0.276 69 S C 0.575 175.204 174.600 0.048 0.000 1.339 69 S CA -0.559 57.745 58.200 0.172 0.000 1.039 69 S CB 1.131 64.459 63.200 0.213 0.000 0.902 69 S HN 0.719 nan 8.310 nan 0.000 0.516 70 R N 0.835 121.371 120.500 0.060 0.000 2.397 70 R HA 0.058 4.398 4.340 0.000 0.000 0.213 70 R C 1.367 177.671 176.300 0.007 0.000 1.102 70 R CA 0.457 56.575 56.100 0.029 0.000 1.040 70 R CB -0.835 29.486 30.300 0.035 0.000 0.844 70 R HN 0.614 nan 8.270 nan 0.000 0.478 71 L N 0.488 121.704 121.223 -0.012 0.000 1.882 71 L HA -0.056 4.284 4.340 0.000 0.000 0.222 71 L C 0.336 177.126 176.870 -0.133 0.000 1.095 71 L CA 1.196 55.996 54.840 -0.066 0.000 0.794 71 L CB -0.502 41.504 42.059 -0.089 0.000 0.886 71 L HN 0.125 nan 8.230 nan 0.000 0.429 72 L N 1.224 122.280 121.223 -0.278 0.000 3.163 72 L HA -0.219 4.121 4.340 0.000 0.000 0.327 72 L C 0.974 177.816 176.870 -0.047 0.000 1.030 72 L CA 0.218 54.852 54.840 -0.343 0.000 0.897 72 L CB -1.113 40.802 42.059 -0.240 0.000 1.389 72 L HN 0.548 nan 8.230 nan 0.000 0.530 73 S N 2.109 117.893 115.700 0.141 0.000 2.626 73 S HA -0.020 4.450 4.470 0.000 0.000 0.257 73 S C 1.068 175.782 174.600 0.189 0.000 1.288 73 S CA -0.051 58.268 58.200 0.199 0.000 0.980 73 S CB 1.094 64.451 63.200 0.262 0.000 0.975 73 S HN 0.698 nan 8.310 nan 0.000 0.577 74 D N 0.028 120.492 120.400 0.107 0.000 2.312 74 D HA 0.037 4.678 4.640 0.000 0.000 0.211 74 D C 2.013 178.336 176.300 0.039 0.000 0.964 74 D CA 0.759 54.795 54.000 0.061 0.000 0.877 74 D CB -0.044 40.772 40.800 0.027 0.000 0.924 74 D HN 0.491 nan 8.370 nan 0.000 0.515 75 R N -1.075 119.448 120.500 0.038 0.000 2.189 75 R HA 0.016 4.356 4.340 0.000 0.000 0.223 75 R C 0.251 176.406 176.300 -0.243 0.000 1.092 75 R CA 0.313 56.344 56.100 -0.114 0.000 0.989 75 R CB -0.013 30.180 30.300 -0.177 0.000 0.876 75 R HN 0.130 nan 8.270 nan 0.000 0.457 76 F N 0.584 120.480 119.950 -0.090 0.000 2.394 76 F HA 0.231 4.758 4.527 0.000 0.000 0.340 76 F C 0.359 176.084 175.800 -0.125 0.000 1.105 76 F CA -0.538 57.383 58.000 -0.132 0.000 1.124 76 F CB 1.636 40.566 39.000 -0.117 0.000 1.145 76 F HN -0.158 nan 8.300 nan 0.000 0.505 77 S N 1.621 117.322 115.700 0.001 0.000 2.649 77 S HA 0.824 5.294 4.470 0.000 0.000 0.274 77 S C -1.101 173.475 174.600 -0.041 0.000 1.176 77 S CA -0.924 57.266 58.200 -0.017 0.000 0.988 77 S CB 1.349 64.531 63.200 -0.031 0.000 1.071 77 S HN 0.870 nan 8.310 nan 0.000 0.478 78 A N 2.136 124.965 122.820 0.014 0.000 2.287 78 A HA 0.836 5.156 4.320 0.000 0.000 0.317 78 A C -0.359 177.408 177.584 0.305 0.000 1.220 78 A CA -0.493 51.601 52.037 0.095 0.000 0.835 78 A CB 1.019 20.087 19.000 0.114 0.000 1.180 78 A HN 0.780 nan 8.150 nan 0.000 0.500 79 E N 0.543 120.864 120.200 0.202 0.000 2.235 79 E HA 0.701 5.052 4.350 0.000 0.000 0.265 79 E C -0.361 176.150 176.600 -0.149 0.000 0.940 79 E CA -0.522 55.951 56.400 0.121 0.000 0.819 79 E CB 1.314 31.048 29.700 0.057 0.000 1.206 79 E HN 0.514 nan 8.360 nan 0.000 0.409 80 R N 2.779 123.077 120.500 -0.336 0.000 2.924 80 R HA 0.217 4.558 4.340 0.000 0.000 0.233 80 R C -2.646 173.386 176.300 -0.446 0.000 1.685 80 R CA -1.318 54.406 56.100 -0.627 0.000 1.462 80 R CB 0.591 30.134 30.300 -1.262 0.000 1.542 80 R HN 0.402 nan 8.270 nan 0.000 0.667 84 G N 2.135 110.781 108.800 -0.257 0.000 2.337 84 G HA2 -0.388 3.572 3.960 0.000 0.000 0.290 84 G HA3 -0.388 3.572 3.960 0.000 0.000 0.290 84 G C 0.417 175.195 174.900 -0.202 0.000 1.003 84 G CA 1.463 46.439 45.100 -0.207 0.000 0.825 84 G HN 0.556 nan 8.290 nan 0.000 0.509 85 S N -0.606 114.913 115.700 -0.303 0.000 3.896 85 S HA 0.737 5.207 4.470 0.000 0.000 0.187 85 S C 0.840 175.311 174.600 -0.215 0.000 1.007 85 S CA 0.067 58.150 58.200 -0.196 0.000 1.499 85 S CB 0.067 63.201 63.200 -0.109 0.000 0.986 85 S HN 1.356 nan 8.310 nan 0.000 0.827 86 F N 2.419 122.327 119.950 -0.069 0.000 2.589 86 F HA 0.678 5.205 4.527 0.000 0.000 0.352 86 F C 0.220 175.972 175.800 -0.080 0.000 1.168 86 F CA -0.306 57.660 58.000 -0.056 0.000 1.353 86 F CB 0.153 39.140 39.000 -0.021 0.000 1.116 86 F HN 0.457 nan 8.300 nan 0.000 0.608 87 S N 0.899 116.708 115.700 0.182 0.000 2.538 87 S HA 0.634 5.104 4.470 0.000 0.000 0.288 87 S C -0.701 174.171 174.600 0.453 0.000 1.108 87 S CA -0.334 57.961 58.200 0.158 0.000 0.971 87 S CB 1.027 64.308 63.200 0.134 0.000 1.041 87 S HN 1.094 nan 8.310 nan 0.000 0.483 88 T N 2.375 117.132 114.554 0.338 0.000 2.859 88 T HA 0.706 5.056 4.350 0.000 0.000 0.281 88 T C -0.734 174.014 174.700 0.079 0.000 1.005 88 T CA -0.789 61.468 62.100 0.262 0.000 1.025 88 T CB 1.291 70.256 68.868 0.162 0.000 0.977 88 T HN 0.480 nan 8.240 nan 0.000 0.458 89 L N 1.820 122.958 121.223 -0.142 0.000 2.325 89 L HA 0.562 4.902 4.340 0.000 0.000 0.281 89 L C -0.275 176.352 176.870 -0.404 0.000 1.004 89 L CA -0.527 54.049 54.840 -0.440 0.000 0.823 89 L CB 1.450 42.939 42.059 -0.950 0.000 1.236 89 L HN 0.923 nan 8.230 nan 0.000 0.415 90 E N 5.479 125.483 120.200 -0.325 0.000 2.151 90 E HA 0.462 4.812 4.350 0.000 0.000 0.275 90 E C -1.285 175.051 176.600 -0.439 0.000 0.936 90 E CA -0.538 55.644 56.400 -0.363 0.000 0.777 90 E CB 1.034 30.599 29.700 -0.225 0.000 1.108 90 E HN 0.646 nan 8.360 nan 0.000 0.401 91 I N 4.452 124.664 120.570 -0.596 0.000 2.339 91 I HA 0.205 4.375 4.170 0.000 0.000 0.290 91 I C 0.249 176.068 176.117 -0.497 0.000 0.994 91 I CA -0.716 60.150 61.300 -0.723 0.000 1.191 91 I CB 1.489 38.963 38.000 -0.876 0.000 1.343 91 I HN 0.427 nan 8.210 nan 0.000 0.458 92 Q N 5.119 124.670 119.800 -0.416 0.000 2.205 92 Q HA 0.470 4.810 4.340 0.000 0.000 0.249 92 Q C -0.274 175.587 176.000 -0.232 0.000 0.948 92 Q CA -0.988 54.655 55.803 -0.266 0.000 0.895 92 Q CB 1.242 29.866 28.738 -0.190 0.000 1.249 92 Q HN 0.430 nan 8.270 nan 0.000 0.458 93 R N 0.849 121.256 120.500 -0.154 0.000 2.955 93 R HA -0.152 4.188 4.340 0.000 0.000 0.239 93 R C -0.207 176.027 176.300 -0.109 0.000 0.848 93 R CA 0.596 56.632 56.100 -0.106 0.000 0.586 93 R CB -2.025 28.230 30.300 -0.076 0.000 1.098 93 R HN 0.753 nan 8.270 nan 0.000 0.499 94 T N -1.274 113.208 114.554 -0.120 0.000 2.939 94 T HA 0.075 4.425 4.350 0.000 0.000 0.319 94 T C 0.373 175.058 174.700 -0.026 0.000 1.082 94 T CA -0.178 61.863 62.100 -0.099 0.000 1.133 94 T CB 1.248 70.071 68.868 -0.074 0.000 1.019 94 T HN 0.393 nan 8.240 nan 0.000 0.548 95 E N 1.552 121.760 120.200 0.013 0.000 2.288 95 E HA 0.190 4.541 4.350 0.000 0.000 0.268 95 E C 0.872 177.529 176.600 0.096 0.000 0.885 95 E CA -0.872 55.562 56.400 0.056 0.000 0.767 95 E CB 1.982 31.722 29.700 0.067 0.000 1.220 95 E HN 0.737 nan 8.360 nan 0.000 0.427 96 Q N 1.103 120.962 119.800 0.098 0.000 2.156 96 Q HA -0.215 4.125 4.340 0.000 0.000 0.211 96 Q C 1.820 177.900 176.000 0.133 0.000 0.995 96 Q CA 2.138 58.013 55.803 0.119 0.000 0.877 96 Q CB -0.253 28.551 28.738 0.110 0.000 0.920 96 Q HN 0.798 nan 8.270 nan 0.000 0.416 97 G N -0.105 108.770 108.800 0.126 0.000 2.708 97 G HA2 -0.183 3.777 3.960 0.000 0.000 0.210 97 G HA3 -0.183 3.777 3.960 0.000 0.000 0.210 97 G C 0.480 175.489 174.900 0.182 0.000 1.141 97 G CA 0.611 45.791 45.100 0.135 0.000 0.788 97 G HN 0.266 nan 8.290 nan 0.000 0.531 98 D N 0.521 121.058 120.400 0.228 0.000 2.347 98 D HA 0.022 4.662 4.640 0.000 0.000 0.213 98 D C 1.129 177.650 176.300 0.367 0.000 0.985 98 D CA 0.228 54.445 54.000 0.362 0.000 0.879 98 D CB 0.087 41.089 40.800 0.336 0.000 0.919 98 D HN 0.086 nan 8.370 nan 0.000 0.526 99 S N 0.689 116.534 115.700 0.243 0.000 2.509 99 S HA 0.423 4.894 4.470 0.000 0.000 0.287 99 S C 0.307 174.990 174.600 0.139 0.000 1.248 99 S CA -0.179 58.147 58.200 0.210 0.000 1.089 99 S CB 0.634 63.926 63.200 0.154 0.000 0.900 99 S HN 0.360 nan 8.310 nan 0.000 0.496 100 A N 3.242 126.141 122.820 0.132 0.000 2.522 100 A HA 0.618 4.938 4.320 0.000 0.000 0.291 100 A C -1.130 176.403 177.584 -0.085 0.000 1.039 100 A CA -0.925 51.069 52.037 -0.072 0.000 0.643 100 A CB 0.691 19.515 19.000 -0.292 0.000 1.310 100 A HN 0.652 nan 8.150 nan 0.000 0.436 101 M N 1.400 120.903 119.600 -0.161 0.000 2.084 101 M HA 0.605 5.085 4.480 0.000 0.000 0.351 101 M C -1.836 174.401 176.300 -0.105 0.000 1.240 101 M CA 0.176 55.422 55.300 -0.091 0.000 1.083 101 M CB -0.361 32.181 32.600 -0.096 0.000 1.593 101 M HN 0.452 nan 8.290 nan 0.000 0.463 102 Y N 5.926 126.272 120.300 0.078 0.000 2.367 102 Y HA 0.497 5.047 4.550 0.000 0.000 0.342 102 Y C -0.650 175.439 175.900 0.315 0.000 0.979 102 Y CA -0.367 57.881 58.100 0.245 0.000 1.161 102 Y CB 0.655 39.289 38.460 0.290 0.000 1.155 102 Y HN 0.561 nan 8.280 nan 0.000 0.503 103 L N 3.863 125.371 121.223 0.475 0.000 2.309 103 L HA 0.486 4.826 4.340 0.000 0.000 0.282 103 L C -0.478 176.604 176.870 0.354 0.000 1.036 103 L CA -0.684 54.397 54.840 0.400 0.000 0.806 103 L CB 1.373 43.682 42.059 0.417 0.000 1.220 103 L HN 0.671 nan 8.230 nan 0.000 0.429 104 c N 3.315 121.960 118.600 0.076 0.000 2.376 104 c HA 0.922 5.492 4.570 0.000 0.000 0.335 104 c C 0.165 174.143 174.090 -0.186 0.000 1.229 104 c CA -0.339 55.809 56.329 -0.301 0.000 1.867 104 c CB 0.629 42.810 42.510 -0.548 0.000 2.319 104 c HN 0.901 nan 8.230 nan 0.000 0.515 105 A N 3.594 126.255 122.820 -0.265 0.000 2.498 105 A HA 0.915 5.236 4.320 0.000 0.000 0.298 105 A C -0.511 177.063 177.584 -0.017 0.000 1.075 105 A CA -0.132 51.660 52.037 -0.409 0.000 0.714 105 A CB 1.691 20.073 19.000 -1.030 0.000 1.299 105 A HN 1.610 nan 8.150 nan 0.000 0.407 106 S N 0.985 116.741 115.700 0.092 0.000 2.627 106 S HA 0.883 5.353 4.470 0.000 0.000 0.283 106 S C -0.735 174.154 174.600 0.481 0.000 1.127 106 S CA -0.735 57.633 58.200 0.280 0.000 0.863 106 S CB 1.950 65.266 63.200 0.193 0.000 1.121 106 S HN 0.996 nan 8.310 nan 0.000 0.479 107 R N 0.537 121.296 120.500 0.432 0.000 2.651 107 R HA 0.313 4.653 4.340 0.000 0.000 0.278 107 R C -0.239 175.929 176.300 -0.221 0.000 1.010 107 R CA -0.695 55.527 56.100 0.203 0.000 0.896 107 R CB 1.204 31.681 30.300 0.296 0.000 1.211 107 R HN 0.843 nan 8.270 nan 0.000 0.456 108 Y N 2.579 122.448 120.300 -0.718 0.000 2.089 108 Y HA 0.003 4.553 4.550 0.000 0.000 0.282 108 Y C 0.158 175.946 175.900 -0.187 0.000 1.139 108 Y CA 1.791 59.494 58.100 -0.662 0.000 1.123 108 Y CB 0.402 38.636 38.460 -0.377 0.000 0.980 108 Y HN 0.336 nan 8.280 nan 0.000 0.493 109 R N -0.255 120.146 120.500 -0.165 0.000 2.817 109 R HA 0.148 4.488 4.340 0.000 0.000 0.268 109 R C -1.398 174.891 176.300 -0.019 0.000 1.027 109 R CA -0.753 55.240 56.100 -0.179 0.000 0.928 109 R CB 0.452 30.627 30.300 -0.208 0.000 1.228 109 R HN -0.010 nan 8.270 nan 0.000 0.469 110 D N 1.521 121.915 120.400 -0.010 0.000 2.489 110 D HA 0.102 4.742 4.640 0.000 0.000 0.237 110 D C -1.032 175.294 176.300 0.044 0.000 1.212 110 D CA 0.607 54.630 54.000 0.039 0.000 1.058 110 D CB -0.103 40.721 40.800 0.039 0.000 1.098 110 D HN 0.239 nan 8.370 nan 0.000 0.509 111 D N 0.626 121.069 120.400 0.071 0.000 2.738 111 D HA 0.002 4.642 4.640 0.000 0.000 0.218 111 D C 0.956 177.328 176.300 0.121 0.000 1.345 111 D CA -0.371 53.685 54.000 0.095 0.000 0.943 111 D CB 1.257 42.126 40.800 0.115 0.000 1.514 111 D HN 0.105 nan 8.370 nan 0.000 0.585 112 S N 2.797 118.560 115.700 0.105 0.000 2.440 112 S HA -0.233 4.237 4.470 0.000 0.000 0.238 112 S C 1.881 176.551 174.600 0.116 0.000 1.010 112 S CA 0.681 58.934 58.200 0.089 0.000 0.972 112 S CB -0.480 62.762 63.200 0.069 0.000 0.774 112 S HN 0.633 nan 8.310 nan 0.000 0.501 113 Y N 2.790 123.110 120.300 0.034 0.000 2.242 113 Y HA 0.100 4.650 4.550 0.000 0.000 0.291 113 Y C 0.484 176.414 175.900 0.051 0.000 1.137 113 Y CA 0.804 58.927 58.100 0.037 0.000 1.181 113 Y CB -0.407 38.080 38.460 0.045 0.000 0.989 113 Y HN 0.335 nan 8.280 nan 0.000 0.527 114 N N 2.386 121.190 118.700 0.173 0.000 2.458 114 N HA 0.052 4.792 4.740 0.000 0.000 0.270 114 N C -0.821 174.725 175.510 0.061 0.000 1.102 114 N CA -0.491 52.638 53.050 0.131 0.000 0.967 114 N CB 0.473 39.092 38.487 0.219 0.000 1.078 114 N HN 0.258 nan 8.380 nan 0.000 0.471 115 E N 2.228 122.436 120.200 0.014 0.000 2.283 115 E HA 0.103 4.453 4.350 0.000 0.000 0.267 115 E C -0.671 175.942 176.600 0.021 0.000 1.045 115 E CA -0.551 55.810 56.400 -0.064 0.000 0.884 115 E CB 0.877 30.437 29.700 -0.233 0.000 1.106 115 E HN 0.439 nan 8.360 nan 0.000 0.408 116 Q N 1.046 120.833 119.800 -0.022 0.000 2.313 116 Q HA 0.226 4.566 4.340 0.000 0.000 0.266 116 Q C -0.908 175.085 176.000 -0.012 0.000 0.989 116 Q CA 0.258 56.067 55.803 0.010 0.000 0.890 116 Q CB 0.322 28.976 28.738 -0.140 0.000 1.200 116 Q HN 0.356 nan 8.270 nan 0.000 0.396 117 F N 2.302 122.275 119.950 0.039 0.000 2.427 117 F HA 0.367 4.895 4.527 0.000 0.000 0.346 117 F C -0.232 175.544 175.800 -0.039 0.000 1.120 117 F CA -0.723 57.322 58.000 0.074 0.000 1.033 117 F CB 0.765 39.817 39.000 0.087 0.000 1.126 117 F HN 0.420 nan 8.300 nan 0.000 0.462 118 F N 1.342 121.380 119.950 0.146 0.000 2.397 118 F HA 0.576 5.103 4.527 0.000 0.000 0.331 118 F C 0.990 176.835 175.800 0.075 0.000 1.090 118 F CA -0.582 57.468 58.000 0.083 0.000 1.065 118 F CB 1.042 40.047 39.000 0.008 0.000 1.184 118 F HN 0.497 nan 8.300 nan 0.000 0.499 119 G N 1.508 110.418 108.800 0.183 0.000 2.621 119 G HA2 0.364 4.324 3.960 0.000 0.000 0.271 119 G HA3 0.364 4.324 3.960 0.000 0.000 0.271 119 G C -2.111 172.868 174.900 0.132 0.000 1.236 119 G CA -1.020 44.151 45.100 0.118 0.000 0.958 119 G HN 0.470 nan 8.290 nan 0.000 0.512 120 P HA 0.216 nan 4.420 nan 0.000 0.255 120 P C 0.760 178.087 177.300 0.046 0.000 1.248 120 P CA 0.863 63.999 63.100 0.060 0.000 0.807 120 P CB 0.357 32.083 31.700 0.044 0.000 1.150 121 G N -0.837 108.002 108.800 0.066 0.000 2.730 121 G HA2 -0.092 3.869 3.960 0.000 0.000 0.686 121 G HA3 -0.092 3.869 3.960 0.000 0.000 0.686 121 G C -0.833 174.070 174.900 0.005 0.000 1.343 121 G CA -0.772 44.367 45.100 0.065 0.000 0.826 121 G HN 0.065 nan 8.290 nan 0.000 0.582 122 T N 0.888 115.426 114.554 -0.026 0.000 2.864 122 T HA 0.504 4.854 4.350 0.000 0.000 0.310 122 T C 0.417 175.002 174.700 -0.191 0.000 1.040 122 T CA -0.522 61.450 62.100 -0.213 0.000 0.977 122 T CB 1.169 69.686 68.868 -0.585 0.000 0.976 122 T HN 0.755 nan 8.240 nan 0.000 0.459 123 R N 3.589 123.995 120.500 -0.157 0.000 2.272 123 R HA 0.377 4.717 4.340 0.000 0.000 0.334 123 R C -0.677 175.600 176.300 -0.038 0.000 1.117 123 R CA -0.677 55.336 56.100 -0.146 0.000 0.966 123 R CB -0.566 29.485 30.300 -0.415 0.000 1.049 123 R HN 0.424 nan 8.270 nan 0.000 0.477 124 L N 3.899 125.171 121.223 0.081 0.000 2.290 124 L HA 0.447 4.787 4.340 0.000 0.000 0.284 124 L C -0.853 176.120 176.870 0.172 0.000 1.078 124 L CA 0.571 55.528 54.840 0.193 0.000 0.815 124 L CB 1.626 43.936 42.059 0.418 0.000 1.162 124 L HN 0.646 nan 8.230 nan 0.000 0.435 125 T N 4.846 119.488 114.554 0.145 0.000 2.786 125 T HA 0.549 4.900 4.350 0.000 0.000 0.283 125 T C -0.642 174.148 174.700 0.151 0.000 0.992 125 T CA -0.397 61.782 62.100 0.131 0.000 0.954 125 T CB 1.358 70.276 68.868 0.083 0.000 0.934 125 T HN 0.334 nan 8.240 nan 0.000 0.440 126 V N 5.408 125.417 119.914 0.157 0.000 2.398 126 V HA 0.551 4.671 4.120 0.000 0.000 0.286 126 V C -0.223 175.968 176.094 0.161 0.000 1.026 126 V CA -0.729 61.657 62.300 0.142 0.000 0.868 126 V CB 1.257 33.153 31.823 0.122 0.000 0.982 126 V HN 0.711 nan 8.190 nan 0.000 0.443 127 L N 3.136 124.456 121.223 0.161 0.000 2.323 127 L HA 0.541 4.881 4.340 0.000 0.000 0.265 127 L C 1.085 178.037 176.870 0.137 0.000 1.012 127 L CA -0.677 54.275 54.840 0.188 0.000 0.820 127 L CB 2.138 44.339 42.059 0.236 0.000 1.334 127 L HN 0.551 nan 8.230 nan 0.000 0.427 128 E N -0.090 120.186 120.200 0.128 0.000 2.077 128 E HA -0.110 4.240 4.350 0.000 0.000 0.193 128 E C -0.223 176.428 176.600 0.083 0.000 0.989 128 E CA 1.091 57.544 56.400 0.090 0.000 0.800 128 E CB 0.239 29.984 29.700 0.075 0.000 0.746 128 E HN 0.378 nan 8.360 nan 0.000 0.452 129 D N -1.374 119.089 120.400 0.106 0.000 2.861 129 D HA 0.098 4.738 4.640 0.000 0.000 0.216 129 D C 0.377 176.759 176.300 0.137 0.000 1.323 129 D CA -0.272 53.783 54.000 0.092 0.000 0.917 129 D CB 1.415 42.251 40.800 0.059 0.000 1.582 129 D HN -0.076 nan 8.370 nan 0.000 0.576 130 L N 3.004 124.317 121.223 0.151 0.000 2.261 130 L HA -0.188 4.152 4.340 0.000 0.000 0.216 130 L C 2.199 179.242 176.870 0.288 0.000 1.114 130 L CA 1.117 56.101 54.840 0.241 0.000 0.777 130 L CB -0.277 41.955 42.059 0.287 0.000 0.910 130 L HN 0.376 nan 8.230 nan 0.000 0.440 131 K N -1.103 119.377 120.400 0.134 0.000 2.515 131 K HA -0.083 4.237 4.320 0.000 0.000 0.196 131 K C 1.273 177.882 176.600 0.016 0.000 1.038 131 K CA 0.912 57.227 56.287 0.046 0.000 0.967 131 K CB -0.232 32.211 32.500 -0.094 0.000 0.780 131 K HN 0.225 nan 8.250 nan 0.000 0.483 132 N N 0.947 119.726 118.700 0.131 0.000 2.461 132 N HA 0.001 4.741 4.740 0.000 0.000 0.188 132 N C -0.533 175.190 175.510 0.355 0.000 1.134 132 N CA 0.283 53.456 53.050 0.205 0.000 0.878 132 N CB 0.384 38.949 38.487 0.130 0.000 0.972 132 N HN 0.019 nan 8.380 nan 0.000 0.456 133 V N 2.183 122.256 119.914 0.266 0.000 2.385 133 V HA 0.276 4.397 4.120 0.000 0.000 0.269 133 V C -0.320 175.833 176.094 0.099 0.000 1.043 133 V CA -0.199 62.336 62.300 0.392 0.000 0.906 133 V CB -0.181 31.848 31.823 0.343 0.000 0.995 133 V HN -0.058 nan 8.190 nan 0.000 0.467 134 F N 6.588 126.726 119.950 0.314 0.000 2.532 134 F HA 0.626 5.153 4.527 0.000 0.000 0.321 134 F C -2.116 173.566 175.800 -0.196 0.000 1.089 134 F CA -2.494 55.573 58.000 0.111 0.000 0.926 134 F CB 2.481 41.546 39.000 0.109 0.000 1.168 134 F HN 0.312 nan 8.300 nan 0.000 0.459 135 P HA 0.248 nan 4.420 nan 0.000 0.278 135 P C -2.796 174.295 177.300 -0.349 0.000 1.266 135 P CA -1.985 60.625 63.100 -0.818 0.000 0.807 135 P CB 0.370 31.808 31.700 -0.437 0.000 1.094 136 P HA 0.208 nan 4.420 nan 0.000 0.275 136 P C -0.399 176.865 177.300 -0.058 0.000 1.227 136 P CA 0.159 63.208 63.100 -0.084 0.000 0.781 136 P CB 0.755 32.317 31.700 -0.230 0.000 0.906 137 E N 0.675 120.886 120.200 0.019 0.000 2.277 137 E HA 0.441 4.791 4.350 0.000 0.000 0.274 137 E C -0.674 175.935 176.600 0.015 0.000 1.022 137 E CA -0.961 55.444 56.400 0.008 0.000 0.853 137 E CB 1.356 31.072 29.700 0.026 0.000 1.086 137 E HN 0.176 nan 8.360 nan 0.000 0.397 138 V N 1.430 121.336 119.914 -0.014 0.000 2.638 138 V HA 0.676 4.797 4.120 0.000 0.000 0.306 138 V C -0.681 175.394 176.094 -0.031 0.000 1.052 138 V CA -0.735 61.552 62.300 -0.022 0.000 0.885 138 V CB 1.678 33.455 31.823 -0.077 0.000 0.999 138 V HN 0.775 nan 8.190 nan 0.000 0.424 139 A N 3.536 126.351 122.820 -0.008 0.000 2.393 139 A HA 0.862 5.182 4.320 0.000 0.000 0.306 139 A C -1.131 176.405 177.584 -0.080 0.000 1.050 139 A CA -0.671 51.300 52.037 -0.109 0.000 0.724 139 A CB 2.076 20.954 19.000 -0.203 0.000 1.248 139 A HN 0.959 nan 8.150 nan 0.000 0.424 140 V N 2.858 122.683 119.914 -0.148 0.000 2.435 140 V HA 0.721 4.841 4.120 0.000 0.000 0.290 140 V C -1.385 174.632 176.094 -0.129 0.000 1.030 140 V CA -0.580 61.723 62.300 0.006 0.000 0.881 140 V CB 0.790 32.657 31.823 0.073 0.000 0.983 140 V HN 0.655 nan 8.190 nan 0.000 0.445 141 F N 4.701 124.690 119.950 0.066 0.000 2.427 141 F HA 0.508 5.035 4.527 0.000 0.000 0.346 141 F C 0.682 176.446 175.800 -0.060 0.000 1.120 141 F CA -0.504 57.506 58.000 0.017 0.000 1.033 141 F CB 1.408 40.413 39.000 0.008 0.000 1.126 141 F HN 0.494 nan 8.300 nan 0.000 0.462 142 E N 4.077 124.307 120.200 0.050 0.000 2.366 142 E HA 0.220 4.571 4.350 0.000 0.000 0.266 142 E C -2.205 174.254 176.600 -0.235 0.000 1.051 142 E CA -1.830 54.473 56.400 -0.161 0.000 0.884 142 E CB 0.379 30.107 29.700 0.045 0.000 1.006 142 E HN 0.268 nan 8.360 nan 0.000 0.417 143 P HA -0.036 nan 4.420 nan 0.000 0.269 143 P C -0.567 176.614 177.300 -0.197 0.000 1.209 143 P CA -0.119 62.725 63.100 -0.426 0.000 0.776 143 P CB 0.742 32.010 31.700 -0.720 0.000 0.876 144 S N 1.456 117.087 115.700 -0.114 0.000 2.562 144 S HA 0.007 4.477 4.470 0.000 0.000 0.281 144 S C 1.264 175.856 174.600 -0.013 0.000 1.333 144 S CA -0.269 57.907 58.200 -0.040 0.000 1.052 144 S CB 0.111 63.289 63.200 -0.037 0.000 0.884 144 S HN 0.289 nan 8.310 nan 0.000 0.506 145 E N 3.424 123.641 120.200 0.028 0.000 2.150 145 E HA -0.064 4.286 4.350 0.000 0.000 0.193 145 E C 2.257 178.880 176.600 0.038 0.000 0.985 145 E CA 1.274 57.706 56.400 0.053 0.000 0.814 145 E CB -0.774 28.965 29.700 0.064 0.000 0.752 145 E HN 0.764 nan 8.360 nan 0.000 0.466 146 A N 1.481 124.309 122.820 0.014 0.000 1.908 146 A HA -0.256 4.065 4.320 0.000 0.000 0.218 146 A C 2.168 179.763 177.584 0.018 0.000 1.181 146 A CA 1.872 53.908 52.037 -0.001 0.000 0.627 146 A CB -0.494 18.484 19.000 -0.037 0.000 0.818 146 A HN 0.323 nan 8.150 nan 0.000 0.445 147 E N -0.263 119.943 120.200 0.010 0.000 2.051 147 E HA -0.172 4.178 4.350 0.000 0.000 0.192 147 E C 1.896 178.529 176.600 0.055 0.000 0.991 147 E CA 1.314 57.731 56.400 0.029 0.000 0.799 147 E CB -0.236 29.450 29.700 -0.023 0.000 0.748 147 E HN 0.648 nan 8.360 nan 0.000 0.449 148 I N 1.225 121.820 120.570 0.043 0.000 2.226 148 I HA -0.264 3.906 4.170 0.000 0.000 0.245 148 I C 2.565 178.730 176.117 0.080 0.000 1.100 148 I CA 1.521 62.861 61.300 0.067 0.000 1.374 148 I CB -0.216 37.844 38.000 0.100 0.000 1.057 148 I HN 0.193 nan 8.210 nan 0.000 0.413 149 S N -1.516 114.236 115.700 0.087 0.000 2.527 149 S HA -0.140 4.331 4.470 0.000 0.000 0.222 149 S C 1.874 176.551 174.600 0.127 0.000 0.985 149 S CA 0.505 58.760 58.200 0.091 0.000 0.921 149 S CB -0.499 62.748 63.200 0.079 0.000 0.772 149 S HN 0.536 nan 8.310 nan 0.000 0.529 150 H N 1.171 120.246 119.070 0.010 0.000 2.476 150 H HA 0.063 4.619 4.556 0.000 0.000 0.292 150 H C 1.757 177.086 175.328 0.002 0.000 1.019 150 H CA 1.644 57.694 56.048 0.004 0.000 1.330 150 H CB 0.560 30.321 29.762 -0.002 0.000 1.451 150 H HN 0.679 nan 8.280 nan 0.000 0.535 151 T N -2.597 111.976 114.554 0.032 0.000 3.004 151 T HA 0.052 4.402 4.350 0.000 0.000 0.266 151 T C 0.543 175.241 174.700 -0.004 0.000 0.986 151 T CA -0.264 61.819 62.100 -0.028 0.000 0.902 151 T CB 0.493 69.361 68.868 0.000 0.000 1.118 151 T HN 0.112 nan 8.240 nan 0.000 0.522 152 Q N 0.787 120.602 119.800 0.025 0.000 2.435 152 Q HA -0.158 4.182 4.340 0.000 0.000 0.286 152 Q C -0.628 175.397 176.000 0.042 0.000 1.229 152 Q CA 1.150 56.978 55.803 0.042 0.000 0.884 152 Q CB -1.466 27.294 28.738 0.036 0.000 1.245 152 Q HN 0.719 nan 8.270 nan 0.000 0.488 153 K N -0.836 119.581 120.400 0.027 0.000 2.395 153 K HA 0.813 5.134 4.320 0.000 0.000 0.247 153 K C -0.791 175.800 176.600 -0.015 0.000 0.973 153 K CA -0.242 56.052 56.287 0.011 0.000 0.828 153 K CB 2.062 34.553 32.500 -0.015 0.000 1.272 153 K HN 0.094 nan 8.250 nan 0.000 0.439 154 A N 1.284 124.071 122.820 -0.055 0.000 2.411 154 A HA 0.412 4.732 4.320 0.000 0.000 0.285 154 A C -1.008 176.414 177.584 -0.270 0.000 1.129 154 A CA -0.651 51.280 52.037 -0.177 0.000 0.736 154 A CB 0.973 19.860 19.000 -0.188 0.000 1.186 154 A HN 0.525 nan 8.150 nan 0.000 0.445 155 T N 3.688 118.076 114.554 -0.277 0.000 2.733 155 T HA 0.495 4.846 4.350 0.000 0.000 0.294 155 T C -0.081 174.413 174.700 -0.342 0.000 0.956 155 T CA -0.089 61.845 62.100 -0.276 0.000 0.987 155 T CB 0.151 68.914 68.868 -0.175 0.000 0.920 155 T HN 0.393 nan 8.240 nan 0.000 0.470 156 L N 3.578 124.550 121.223 -0.419 0.000 2.350 156 L HA 0.523 4.863 4.340 0.000 0.000 0.275 156 L C 0.085 176.920 176.870 -0.058 0.000 1.099 156 L CA -0.411 54.244 54.840 -0.309 0.000 0.808 156 L CB 0.882 42.695 42.059 -0.409 0.000 1.149 156 L HN 0.342 nan 8.230 nan 0.000 0.442 157 V N 1.377 121.385 119.914 0.155 0.000 2.555 157 V HA 0.371 4.491 4.120 0.000 0.000 0.302 157 V C -0.498 175.879 176.094 0.472 0.000 1.038 157 V CA -0.690 61.779 62.300 0.282 0.000 0.887 157 V CB 1.903 33.791 31.823 0.109 0.000 0.991 157 V HN 0.899 nan 8.190 nan 0.000 0.434 158 c N 6.509 125.386 118.600 0.462 0.000 2.329 158 c HA 0.713 5.283 4.570 0.000 0.000 0.329 158 c C -0.366 173.841 174.090 0.196 0.000 1.275 158 c CA -0.522 55.940 56.329 0.221 0.000 1.726 158 c CB -0.223 42.200 42.510 -0.144 0.000 2.291 158 c HN 0.866 nan 8.230 nan 0.000 0.514 159 L N 5.624 126.986 121.223 0.231 0.000 2.343 159 L HA 0.584 4.924 4.340 0.000 0.000 0.278 159 L C 0.228 177.188 176.870 0.150 0.000 0.996 159 L CA -0.217 54.740 54.840 0.196 0.000 0.831 159 L CB 1.465 43.678 42.059 0.256 0.000 1.232 159 L HN 0.849 nan 8.230 nan 0.000 0.413 160 A N 2.771 125.677 122.820 0.144 0.000 2.260 160 A HA 0.767 5.087 4.320 0.000 0.000 0.314 160 A C -0.032 177.746 177.584 0.323 0.000 1.257 160 A CA -0.270 51.863 52.037 0.160 0.000 0.871 160 A CB 0.744 19.786 19.000 0.069 0.000 1.166 160 A HN 0.677 nan 8.150 nan 0.000 0.522 161 T N -0.866 113.852 114.554 0.274 0.000 2.816 161 T HA 0.726 5.076 4.350 0.000 0.000 0.299 161 T C -0.155 174.669 174.700 0.206 0.000 1.230 161 T CA -0.128 62.116 62.100 0.241 0.000 1.007 161 T CB 1.588 70.524 68.868 0.113 0.000 1.289 161 T HN 1.303 nan 8.240 nan 0.000 0.508 162 G N 1.658 110.523 108.800 0.108 0.000 2.788 162 G HA2 0.590 4.550 3.960 0.000 0.000 0.327 162 G HA3 0.590 4.550 3.960 0.000 0.000 0.327 162 G C -0.622 174.299 174.900 0.034 0.000 1.249 162 G CA -0.936 44.161 45.100 -0.005 0.000 1.063 162 G HN 0.736 nan 8.290 nan 0.000 0.497 163 F N 1.171 121.190 119.950 0.116 0.000 2.497 163 F HA 0.888 5.416 4.527 0.001 0.000 0.331 163 F C -0.862 175.201 175.800 0.438 0.000 1.060 163 F CA -2.481 55.605 58.000 0.142 0.000 0.989 163 F CB 1.618 40.605 39.000 -0.022 0.000 1.245 163 F HN 0.336 nan 8.300 nan 0.000 0.486 164 Y N 1.072 121.699 120.300 0.546 0.000 2.409 164 Y HA 0.419 4.969 4.550 0.001 0.000 0.321 164 Y C -2.994 173.291 175.900 0.641 0.000 1.209 164 Y CA -2.047 56.392 58.100 0.565 0.000 1.086 164 Y CB 2.075 40.810 38.460 0.457 0.000 1.320 164 Y HN 0.426 nan 8.280 nan 0.000 0.440 165 P HA 0.115 nan 4.420 nan 0.000 0.293 165 P C -0.914 176.451 177.300 0.109 0.000 1.298 165 P CA 0.048 62.873 63.100 -0.458 0.000 0.757 165 P CB 0.603 32.099 31.700 -0.340 0.000 1.262 166 D N -0.985 119.332 120.400 -0.138 0.000 2.767 166 D HA 0.015 4.655 4.640 0.000 0.000 0.241 166 D C -0.695 175.689 176.300 0.141 0.000 1.187 166 D CA -0.019 54.007 54.000 0.042 0.000 0.999 166 D CB -1.137 39.306 40.800 -0.596 0.000 1.042 166 D HN 0.453 nan 8.370 nan 0.000 0.510 167 H N 1.017 120.143 119.070 0.093 0.000 2.632 167 H HA 0.391 4.947 4.556 0.000 0.000 0.258 167 H C -0.692 174.723 175.328 0.144 0.000 1.278 167 H CA -0.804 55.276 56.048 0.054 0.000 1.352 167 H CB 0.973 30.702 29.762 -0.054 0.000 1.418 167 H HN 0.228 nan 8.280 nan 0.000 0.513 168 V N 1.319 121.321 119.914 0.146 0.000 2.914 168 V HA 0.560 4.680 4.120 0.000 0.000 0.314 168 V C -0.504 175.592 176.094 0.002 0.000 1.084 168 V CA -0.970 61.299 62.300 -0.052 0.000 0.963 168 V CB 2.419 34.001 31.823 -0.401 0.000 1.025 168 V HN 0.631 nan 8.190 nan 0.000 0.432 169 E N 2.298 122.473 120.200 -0.042 0.000 2.255 169 E HA 0.524 4.874 4.350 0.000 0.000 0.256 169 E C -1.371 175.213 176.600 -0.028 0.000 0.887 169 E CA -0.484 55.922 56.400 0.010 0.000 0.782 169 E CB 2.188 31.925 29.700 0.062 0.000 1.214 169 E HN 0.843 nan 8.360 nan 0.000 0.417 170 L N 3.178 124.390 121.223 -0.019 0.000 2.312 170 L HA 0.572 4.912 4.340 0.000 0.000 0.281 170 L C -0.874 175.989 176.870 -0.012 0.000 1.070 170 L CA -0.014 54.795 54.840 -0.051 0.000 0.805 170 L CB 0.875 42.900 42.059 -0.057 0.000 1.174 170 L HN 0.576 nan 8.230 nan 0.000 0.434 171 S N 1.979 117.656 115.700 -0.039 0.000 2.533 171 S HA 0.494 4.964 4.470 0.000 0.000 0.271 171 S C -1.601 172.996 174.600 -0.004 0.000 1.143 171 S CA -0.854 57.356 58.200 0.016 0.000 0.891 171 S CB 0.670 63.934 63.200 0.107 0.000 1.105 171 S HN 0.583 nan 8.310 nan 0.000 0.468 172 W N 1.293 122.581 121.300 -0.021 0.000 2.433 172 W HA 0.670 5.330 4.660 0.000 0.000 0.315 172 W C -1.235 175.236 176.519 -0.081 0.000 1.087 172 W CA -0.116 57.255 57.345 0.044 0.000 1.205 172 W CB 1.218 30.680 29.460 0.003 0.000 1.288 172 W HN 0.674 nan 8.180 nan 0.000 0.504 173 W N 3.666 125.084 121.300 0.196 0.000 2.538 173 W HA 0.581 5.242 4.660 0.000 0.000 0.322 173 W C -1.132 175.433 176.519 0.076 0.000 1.028 173 W CA -0.962 56.432 57.345 0.081 0.000 1.228 173 W CB 1.038 30.506 29.460 0.014 0.000 1.356 173 W HN -0.176 nan 8.180 nan 0.000 0.452 174 V N 4.809 124.836 119.914 0.188 0.000 2.384 174 V HA 0.209 4.329 4.120 0.000 0.000 0.287 174 V C -0.001 176.123 176.094 0.049 0.000 1.020 174 V CA -1.113 61.216 62.300 0.048 0.000 0.850 174 V CB 1.321 33.167 31.823 0.038 0.000 0.987 174 V HN 0.672 nan 8.190 nan 0.000 0.436 175 N N 3.877 122.571 118.700 -0.010 0.000 2.716 175 N HA -0.208 4.532 4.740 0.000 0.000 0.250 175 N C 1.003 176.575 175.510 0.104 0.000 1.033 175 N CA 1.551 54.622 53.050 0.036 0.000 0.727 175 N CB -1.107 37.407 38.487 0.044 0.000 0.950 175 N HN 1.558 nan 8.380 nan 0.000 0.541 176 G N -1.219 107.694 108.800 0.187 0.000 2.182 176 G HA2 -0.310 3.650 3.960 0.000 0.000 0.248 176 G HA3 -0.310 3.650 3.960 0.000 0.000 0.248 176 G C -0.266 174.847 174.900 0.355 0.000 1.042 176 G CA 0.549 45.801 45.100 0.253 0.000 0.775 176 G HN 0.667 nan 8.290 nan 0.000 0.501 177 K N 0.222 120.826 120.400 0.341 0.000 2.550 177 K HA 0.393 4.713 4.320 0.000 0.000 0.252 177 K C -0.273 176.154 176.600 -0.288 0.000 0.943 177 K CA -0.670 55.676 56.287 0.097 0.000 0.806 177 K CB 1.645 34.153 32.500 0.013 0.000 1.289 177 K HN 0.271 nan 8.250 nan 0.000 0.435 178 E N 2.694 122.279 120.200 -1.025 0.000 2.414 178 E HA 0.116 4.466 4.350 0.000 0.000 0.263 178 E C -0.320 175.869 176.600 -0.686 0.000 1.000 178 E CA -0.415 55.189 56.400 -1.327 0.000 0.914 178 E CB 0.733 29.547 29.700 -1.476 0.000 0.948 178 E HN 0.382 nan 8.360 nan 0.000 0.444 179 V N 1.972 121.557 119.914 -0.549 0.000 2.769 179 V HA 0.423 4.543 4.120 0.000 0.000 0.312 179 V C -0.345 175.426 176.094 -0.538 0.000 1.058 179 V CA -0.249 61.814 62.300 -0.395 0.000 0.952 179 V CB 1.703 33.417 31.823 -0.181 0.000 1.019 179 V HN 0.918 nan 8.190 nan 0.000 0.445 180 H N 0.745 119.764 119.070 -0.085 0.000 2.735 180 H HA 0.329 4.886 4.556 0.000 0.000 0.250 180 H C 1.501 176.792 175.328 -0.062 0.000 0.948 180 H CA 0.674 56.687 56.048 -0.059 0.000 1.137 180 H CB 0.603 30.330 29.762 -0.059 0.000 1.440 180 H HN 0.770 nan 8.280 nan 0.000 0.444 181 S N 0.311 116.029 115.700 0.030 0.000 2.558 181 S HA 0.224 4.694 4.470 0.000 0.000 0.291 181 S C 1.502 176.057 174.600 -0.075 0.000 1.306 181 S CA 0.960 59.143 58.200 -0.029 0.000 1.056 181 S CB -0.067 63.100 63.200 -0.054 0.000 0.836 181 S HN 0.847 nan 8.310 nan 0.000 0.504 182 G N 2.399 111.150 108.800 -0.081 0.000 2.162 182 G HA2 -0.204 3.756 3.960 0.000 0.000 0.260 182 G HA3 -0.204 3.756 3.960 0.000 0.000 0.260 182 G C 0.011 174.817 174.900 -0.156 0.000 0.976 182 G CA 0.241 45.267 45.100 -0.124 0.000 0.655 182 G HN 1.041 nan 8.290 nan 0.000 0.533 183 V N -0.356 119.502 119.914 -0.094 0.000 2.628 183 V HA 0.752 4.872 4.120 0.000 0.000 0.306 183 V C 0.102 176.206 176.094 0.017 0.000 1.045 183 V CA -0.502 61.758 62.300 -0.065 0.000 0.905 183 V CB 2.066 33.901 31.823 0.019 0.000 0.997 183 V HN 0.499 nan 8.190 nan 0.000 0.436 184 C N 3.062 122.394 119.300 0.053 0.000 2.608 184 C HA 0.782 5.243 4.460 0.000 0.000 0.325 184 C C -0.074 174.993 174.990 0.129 0.000 1.147 184 C CA -0.064 58.997 59.018 0.071 0.000 1.359 184 C CB 1.470 29.230 27.740 0.033 0.000 1.912 184 C HN 0.994 nan 8.230 nan 0.000 0.466 185 T N 3.678 118.301 114.554 0.116 0.000 2.893 185 T HA 0.347 4.697 4.350 0.000 0.000 0.293 185 T C -1.118 173.636 174.700 0.090 0.000 1.027 185 T CA -0.446 61.728 62.100 0.124 0.000 0.988 185 T CB 1.314 70.261 68.868 0.132 0.000 1.043 185 T HN 0.634 nan 8.240 nan 0.000 0.461 186 D N 3.796 124.250 120.400 0.091 0.000 2.493 186 D HA 0.076 4.717 4.640 0.000 0.000 0.240 186 D C -1.265 175.078 176.300 0.072 0.000 1.142 186 D CA -1.178 52.868 54.000 0.076 0.000 0.872 186 D CB 1.179 42.031 40.800 0.086 0.000 1.173 186 D HN 0.213 nan 8.370 nan 0.000 0.467 187 P HA -0.159 nan 4.420 nan 0.000 0.214 187 P C 0.169 177.502 177.300 0.055 0.000 1.163 187 P CA 1.465 64.592 63.100 0.045 0.000 0.889 187 P CB 0.368 32.087 31.700 0.031 0.000 0.790 188 Q N -1.368 118.471 119.800 0.064 0.000 2.297 188 Q HA 0.425 4.765 4.340 0.000 0.000 0.268 188 Q C -2.389 173.681 176.000 0.118 0.000 1.045 188 Q CA -2.181 53.670 55.803 0.080 0.000 0.861 188 Q CB 0.888 29.669 28.738 0.073 0.000 1.344 188 Q HN -0.026 nan 8.270 nan 0.000 0.452 189 P HA 0.157 nan 4.420 nan 0.000 0.275 189 P C -1.438 175.986 177.300 0.206 0.000 1.270 189 P CA -0.470 62.761 63.100 0.217 0.000 0.791 189 P CB 0.416 32.281 31.700 0.274 0.000 1.089 190 L N -2.985 118.343 121.223 0.175 0.000 2.341 190 L HA 0.639 4.979 4.340 0.000 0.000 0.267 190 L C -0.417 176.468 176.870 0.025 0.000 1.009 190 L CA -1.002 53.901 54.840 0.105 0.000 0.819 190 L CB 0.902 42.992 42.059 0.051 0.000 1.323 190 L HN 0.083 nan 8.230 nan 0.000 0.425 191 K N 1.213 121.570 120.400 -0.071 0.000 2.322 191 K HA 0.193 4.513 4.320 0.000 0.000 0.283 191 K C 0.382 176.875 176.600 -0.177 0.000 1.042 191 K CA -0.068 56.069 56.287 -0.249 0.000 0.958 191 K CB 1.235 33.591 32.500 -0.240 0.000 0.984 191 K HN 0.718 nan 8.250 nan 0.000 0.473 192 E N 1.903 121.973 120.200 -0.216 0.000 2.152 192 E HA -0.133 4.217 4.350 0.000 0.000 0.192 192 E C -0.131 176.388 176.600 -0.134 0.000 0.983 192 E CA 0.979 57.287 56.400 -0.152 0.000 0.818 192 E CB 0.331 29.934 29.700 -0.161 0.000 0.758 192 E HN 0.463 nan 8.360 nan 0.000 0.467 193 Q N 0.118 119.824 119.800 -0.157 0.000 3.255 193 Q HA 0.139 4.479 4.340 0.000 0.000 0.231 193 Q C -2.277 173.651 176.000 -0.121 0.000 0.935 193 Q CA -1.162 54.568 55.803 -0.121 0.000 0.714 193 Q CB 1.782 30.450 28.738 -0.117 0.000 1.345 193 Q HN 0.087 nan 8.270 nan 0.000 0.463 194 P HA 0.062 nan 4.420 nan 0.000 0.255 194 P C 0.662 177.929 177.300 -0.056 0.000 1.248 194 P CA 1.058 64.104 63.100 -0.090 0.000 0.807 194 P CB 0.798 32.456 31.700 -0.070 0.000 1.150 195 A N -1.157 121.637 122.820 -0.044 0.000 1.502 195 A HA -0.204 4.116 4.320 0.000 0.000 0.217 195 A C 0.092 177.647 177.584 -0.049 0.000 0.546 195 A CA 0.944 52.952 52.037 -0.049 0.000 1.126 195 A CB -2.087 16.875 19.000 -0.062 0.000 1.453 195 A HN 0.244 nan 8.150 nan 0.000 0.718 196 L N -0.844 120.340 121.223 -0.066 0.000 2.354 196 L HA 0.419 4.759 4.340 0.000 0.000 0.264 196 L C 1.217 178.055 176.870 -0.054 0.000 1.008 196 L CA -0.107 54.694 54.840 -0.065 0.000 0.819 196 L CB 1.753 43.756 42.059 -0.094 0.000 1.339 196 L HN 0.632 nan 8.230 nan 0.000 0.420 197 N N 1.266 119.946 118.700 -0.032 0.000 2.006 197 N HA -0.234 4.506 4.740 0.000 0.000 0.196 197 N C 0.859 176.349 175.510 -0.033 0.000 1.057 197 N CA 2.215 55.263 53.050 -0.003 0.000 0.853 197 N CB 0.053 38.548 38.487 0.012 0.000 1.051 197 N HN 0.771 nan 8.380 nan 0.000 0.423 198 D N -0.271 120.055 120.400 -0.123 0.000 2.504 198 D HA 0.018 4.658 4.640 0.000 0.000 0.243 198 D C -0.381 175.659 176.300 -0.433 0.000 1.203 198 D CA -0.114 53.676 54.000 -0.351 0.000 0.847 198 D CB -0.829 39.796 40.800 -0.291 0.000 0.973 198 D HN 0.201 nan 8.370 nan 0.000 0.490 199 S N 0.301 115.839 115.700 -0.271 0.000 2.544 199 S HA 0.068 4.538 4.470 0.000 0.000 0.290 199 S C 0.371 174.744 174.600 -0.378 0.000 1.276 199 S CA -0.614 57.399 58.200 -0.312 0.000 1.075 199 S CB 0.232 63.237 63.200 -0.326 0.000 0.849 199 S HN 0.240 nan 8.310 nan 0.000 0.494 200 R N 2.933 123.251 120.500 -0.303 0.000 2.582 200 R HA 0.366 4.706 4.340 0.000 0.000 0.271 200 R C -0.840 175.241 176.300 -0.364 0.000 1.078 200 R CA -0.201 55.794 56.100 -0.174 0.000 1.127 200 R CB 0.478 30.666 30.300 -0.187 0.000 1.038 200 R HN 0.618 nan 8.270 nan 0.000 0.500 201 Y N -0.237 119.819 120.300 -0.406 0.000 2.496 201 Y HA 0.622 5.172 4.550 0.001 0.000 0.331 201 Y C 0.188 175.653 175.900 -0.725 0.000 1.140 201 Y CA -0.811 56.941 58.100 -0.580 0.000 1.166 201 Y CB 2.023 40.044 38.460 -0.732 0.000 1.249 201 Y HN 0.599 nan 8.280 nan 0.000 0.479 202 A N 2.139 124.874 122.820 -0.141 0.000 2.414 202 A HA 0.789 5.109 4.320 0.000 0.000 0.306 202 A C -2.169 175.555 177.584 0.233 0.000 1.054 202 A CA -0.629 51.453 52.037 0.075 0.000 0.724 202 A CB 1.475 20.505 19.000 0.051 0.000 1.267 202 A HN 0.640 nan 8.150 nan 0.000 0.418 203 L N 1.835 123.269 121.223 0.350 0.000 2.408 203 L HA 0.770 5.110 4.340 0.000 0.000 0.268 203 L C 0.009 176.985 176.870 0.176 0.000 0.986 203 L CA 0.164 55.163 54.840 0.266 0.000 0.820 203 L CB 2.257 44.507 42.059 0.318 0.000 1.303 203 L HN 0.927 nan 8.230 nan 0.000 0.411 204 S N 2.545 118.324 115.700 0.131 0.000 2.568 204 S HA 0.925 5.395 4.470 0.000 0.000 0.302 204 S C -0.640 174.040 174.600 0.134 0.000 1.082 204 S CA -0.497 57.772 58.200 0.115 0.000 1.009 204 S CB 1.827 65.072 63.200 0.074 0.000 1.069 204 S HN 0.815 nan 8.310 nan 0.000 0.500 205 S N 0.429 116.240 115.700 0.185 0.000 2.541 205 S HA 0.750 5.220 4.470 0.000 0.000 0.271 205 S C -1.618 173.217 174.600 0.392 0.000 1.133 205 S CA -0.824 57.547 58.200 0.285 0.000 0.876 205 S CB 1.208 64.611 63.200 0.338 0.000 1.105 205 S HN 0.764 nan 8.310 nan 0.000 0.470 206 R N 1.850 122.515 120.500 0.274 0.000 2.637 206 R HA 0.653 4.993 4.340 0.000 0.000 0.291 206 R C -1.211 174.965 176.300 -0.205 0.000 0.963 206 R CA -0.541 55.599 56.100 0.068 0.000 0.901 206 R CB 1.575 31.866 30.300 -0.014 0.000 1.160 206 R HN 0.625 nan 8.270 nan 0.000 0.457 207 L N 2.363 123.224 121.223 -0.604 0.000 2.381 207 L HA 0.608 4.948 4.340 0.000 0.000 0.274 207 L C -0.942 175.624 176.870 -0.507 0.000 0.988 207 L CA -0.801 53.532 54.840 -0.844 0.000 0.824 207 L CB 1.624 42.705 42.059 -1.631 0.000 1.263 207 L HN 0.553 nan 8.230 nan 0.000 0.410 208 R N 3.800 124.102 120.500 -0.329 0.000 2.494 208 R HA 0.727 5.067 4.340 0.000 0.000 0.305 208 R C -0.999 175.203 176.300 -0.163 0.000 0.959 208 R CA -0.466 55.499 56.100 -0.224 0.000 0.864 208 R CB 1.857 32.064 30.300 -0.155 0.000 1.159 208 R HN 0.540 nan 8.270 nan 0.000 0.446 209 V N 0.177 120.030 119.914 -0.102 0.000 3.156 209 V HA 0.667 4.788 4.120 0.000 0.000 0.311 209 V C -0.177 175.950 176.094 0.056 0.000 1.208 209 V CA -0.941 61.355 62.300 -0.007 0.000 1.063 209 V CB 1.640 33.567 31.823 0.174 0.000 1.098 209 V HN 0.862 nan 8.190 nan 0.000 0.452 210 S N 0.456 116.229 115.700 0.123 0.000 2.592 210 S HA 0.614 5.085 4.470 0.000 0.000 0.271 210 S C 1.279 176.012 174.600 0.222 0.000 1.326 210 S CA 0.092 58.376 58.200 0.140 0.000 1.024 210 S CB 1.130 64.415 63.200 0.142 0.000 0.921 210 S HN 1.917 nan 8.310 nan 0.000 0.527 211 A N 2.336 125.258 122.820 0.169 0.000 1.865 211 A HA -0.087 4.233 4.320 0.000 0.000 0.217 211 A C 2.459 180.194 177.584 0.250 0.000 1.191 211 A CA 2.340 54.502 52.037 0.209 0.000 0.623 211 A CB -2.180 16.906 19.000 0.144 0.000 0.826 211 A HN 1.201 nan 8.150 nan 0.000 0.444 212 T N -2.902 111.767 114.554 0.191 0.000 2.759 212 T HA -0.211 4.139 4.350 0.000 0.000 0.269 212 T C 1.710 176.527 174.700 0.195 0.000 1.042 212 T CA 1.562 63.757 62.100 0.159 0.000 1.140 212 T CB -0.607 68.335 68.868 0.124 0.000 0.864 212 T HN 0.336 nan 8.240 nan 0.000 0.455 213 F N 0.810 120.850 119.950 0.150 0.000 2.171 213 F HA 0.017 4.544 4.527 0.000 0.000 0.300 213 F C 2.259 178.240 175.800 0.302 0.000 1.090 213 F CA 1.114 59.229 58.000 0.191 0.000 1.293 213 F CB -0.329 38.787 39.000 0.193 0.000 1.013 213 F HN 0.339 nan 8.300 nan 0.000 0.486 214 W N 1.071 122.511 121.300 0.234 0.000 2.518 214 W HA -0.088 4.573 4.660 0.000 0.000 0.273 214 W C 1.025 177.593 176.519 0.082 0.000 1.247 214 W CA 0.796 58.232 57.345 0.152 0.000 1.288 214 W CB -0.356 29.134 29.460 0.050 0.000 1.107 214 W HN 0.108 nan 8.180 nan 0.000 0.586 215 Q N 0.803 120.534 119.800 -0.114 0.000 2.282 215 Q HA 0.000 4.340 4.340 0.000 0.000 0.205 215 Q C 0.003 175.883 176.000 -0.200 0.000 0.915 215 Q CA 0.004 55.673 55.803 -0.222 0.000 0.949 215 Q CB -0.148 28.578 28.738 -0.020 0.000 1.035 215 Q HN -0.009 nan 8.270 nan 0.000 0.484 216 N N 0.687 119.251 118.700 -0.226 0.000 2.469 216 N HA 0.152 4.892 4.740 0.000 0.000 0.253 216 N C -2.361 173.040 175.510 -0.182 0.000 0.970 216 N CA -2.031 50.906 53.050 -0.187 0.000 0.940 216 N CB 1.535 39.901 38.487 -0.201 0.000 1.128 216 N HN -0.127 nan 8.380 nan 0.000 0.503 217 P HA -0.033 nan 4.420 nan 0.000 0.239 217 P C 0.840 178.189 177.300 0.082 0.000 1.184 217 P CA 0.695 63.762 63.100 -0.055 0.000 0.760 217 P CB 0.099 31.738 31.700 -0.100 0.000 0.884 218 R N -0.629 119.893 120.500 0.038 0.000 2.297 218 R HA 0.111 4.451 4.340 0.000 0.000 0.197 218 R C 0.047 176.447 176.300 0.167 0.000 0.943 218 R CA 0.139 56.314 56.100 0.125 0.000 1.038 218 R CB -0.637 29.677 30.300 0.024 0.000 0.957 218 R HN 0.184 nan 8.270 nan 0.000 0.484 219 N N 0.729 119.429 118.700 -0.001 0.000 2.498 219 N HA 0.077 4.818 4.740 0.000 0.000 0.287 219 N C -1.373 173.979 175.510 -0.264 0.000 1.097 219 N CA -0.506 52.395 53.050 -0.247 0.000 0.973 219 N CB 0.937 39.027 38.487 -0.662 0.000 1.153 219 N HN 0.179 nan 8.380 nan 0.000 0.472 220 H N 2.190 120.813 119.070 -0.745 0.000 2.589 220 H HA 0.336 4.892 4.556 0.000 0.000 0.351 220 H C -1.508 173.376 175.328 -0.740 0.000 1.074 220 H CA -0.656 54.820 56.048 -0.954 0.000 1.203 220 H CB 0.781 29.835 29.762 -1.181 0.000 1.558 220 H HN 0.432 nan 8.280 nan 0.000 0.522 221 F N 4.024 123.636 119.950 -0.563 0.000 2.477 221 F HA 0.428 4.955 4.527 0.000 0.000 0.335 221 F C 0.272 175.900 175.800 -0.287 0.000 1.130 221 F CA -0.752 57.155 58.000 -0.156 0.000 0.948 221 F CB 1.663 40.770 39.000 0.178 0.000 1.154 221 F HN 0.317 nan 8.300 nan 0.000 0.439 222 R N 2.214 122.740 120.500 0.043 0.000 2.599 222 R HA 0.701 5.041 4.340 0.000 0.000 0.295 222 R C -1.670 174.622 176.300 -0.014 0.000 0.963 222 R CA -0.519 55.552 56.100 -0.049 0.000 0.883 222 R CB 1.703 31.941 30.300 -0.103 0.000 1.171 222 R HN 0.848 nan 8.270 nan 0.000 0.450 223 c N 4.081 122.529 118.600 -0.253 0.000 2.281 223 c HA 0.404 4.974 4.570 0.000 0.000 0.325 223 c C -0.523 173.402 174.090 -0.275 0.000 1.282 223 c CA -0.267 55.747 56.329 -0.525 0.000 1.640 223 c CB 0.866 42.926 42.510 -0.750 0.000 2.288 223 c HN 0.869 nan 8.230 nan 0.000 0.507 224 Q N 4.615 124.306 119.800 -0.182 0.000 2.331 224 Q HA 0.680 5.020 4.340 0.000 0.000 0.267 224 Q C -1.633 174.297 176.000 -0.116 0.000 1.006 224 Q CA -0.419 55.314 55.803 -0.115 0.000 0.818 224 Q CB 1.591 30.312 28.738 -0.028 0.000 1.276 224 Q HN 0.675 nan 8.270 nan 0.000 0.450 225 V N 4.251 124.080 119.914 -0.143 0.000 2.376 225 V HA 0.227 4.347 4.120 0.000 0.000 0.287 225 V C -0.458 175.538 176.094 -0.164 0.000 1.015 225 V CA -0.792 61.414 62.300 -0.157 0.000 0.834 225 V CB 1.365 33.068 31.823 -0.200 0.000 1.001 225 V HN 0.800 nan 8.190 nan 0.000 0.428 226 Q N 3.916 123.609 119.800 -0.179 0.000 2.286 226 Q HA 0.490 4.830 4.340 0.000 0.000 0.257 226 Q C -1.313 174.477 176.000 -0.349 0.000 0.941 226 Q CA -0.040 55.585 55.803 -0.298 0.000 0.912 226 Q CB 1.122 29.649 28.738 -0.352 0.000 1.192 226 Q HN 0.624 nan 8.270 nan 0.000 0.410 227 F N 4.469 124.086 119.950 -0.555 0.000 2.520 227 F HA 0.465 4.992 4.527 0.000 0.000 0.322 227 F C -1.864 173.574 175.800 -0.603 0.000 1.103 227 F CA -1.017 56.703 58.000 -0.466 0.000 0.926 227 F CB 1.121 39.955 39.000 -0.278 0.000 1.154 227 F HN 0.557 nan 8.300 nan 0.000 0.453 228 Y N 5.261 124.865 120.300 -1.160 0.000 2.491 228 Y HA 0.579 5.129 4.550 0.000 0.000 0.334 228 Y C 0.591 175.709 175.900 -1.303 0.000 0.969 228 Y CA -0.314 57.050 58.100 -1.226 0.000 1.241 228 Y CB 1.152 38.817 38.460 -1.326 0.000 1.105 228 Y HN 0.779 nan 8.280 nan 0.000 0.503 229 G N 2.046 110.373 108.800 -0.787 0.000 3.175 229 G HA2 0.531 4.491 3.960 0.000 0.000 0.153 229 G HA3 0.531 4.491 3.960 0.000 0.000 0.153 229 G C -0.450 174.481 174.900 0.051 0.000 1.216 229 G CA -0.955 43.911 45.100 -0.390 0.000 0.943 229 G HN 0.377 nan 8.290 nan 0.000 0.611 230 L N 0.613 121.867 121.223 0.051 0.000 2.472 230 L HA 0.402 4.743 4.340 0.000 0.000 0.260 230 L C 1.055 177.951 176.870 0.043 0.000 1.209 230 L CA -0.346 54.526 54.840 0.053 0.000 0.817 230 L CB 1.219 43.275 42.059 -0.004 0.000 1.106 230 L HN 0.497 nan 8.230 nan 0.000 0.479 231 S N -0.335 115.386 115.700 0.035 0.000 2.616 231 S HA 0.116 4.586 4.470 0.000 0.000 0.277 231 S C 0.937 175.541 174.600 0.007 0.000 1.234 231 S CA -0.658 57.555 58.200 0.022 0.000 1.028 231 S CB 1.211 64.419 63.200 0.013 0.000 0.988 231 S HN 0.595 nan 8.310 nan 0.000 0.522 232 E N 2.338 122.539 120.200 0.003 0.000 2.187 232 E HA -0.221 4.130 4.350 0.000 0.000 0.199 232 E C 1.289 177.900 176.600 0.019 0.000 1.004 232 E CA 1.162 57.563 56.400 0.000 0.000 0.813 232 E CB -0.470 29.231 29.700 0.002 0.000 0.736 232 E HN 0.783 nan 8.360 nan 0.000 0.468 233 N N 0.975 119.689 118.700 0.022 0.000 2.461 233 N HA -0.071 4.669 4.740 0.000 0.000 0.188 233 N C -0.423 175.115 175.510 0.047 0.000 1.134 233 N CA -0.051 53.017 53.050 0.030 0.000 0.878 233 N CB 0.352 38.851 38.487 0.019 0.000 0.972 233 N HN -0.000 nan 8.380 nan 0.000 0.456 234 D N 1.535 121.972 120.400 0.061 0.000 2.304 234 D HA 0.005 4.645 4.640 0.000 0.000 0.250 234 D C -0.213 176.174 176.300 0.145 0.000 1.107 234 D CA -0.002 54.054 54.000 0.094 0.000 0.885 234 D CB 1.467 42.330 40.800 0.104 0.000 1.192 234 D HN 0.184 nan 8.370 nan 0.000 0.436 235 E N 2.359 122.640 120.200 0.135 0.000 2.493 235 E HA -0.015 4.335 4.350 0.000 0.000 0.255 235 E C -1.203 175.547 176.600 0.250 0.000 0.999 235 E CA 0.050 56.536 56.400 0.144 0.000 0.934 235 E CB 0.427 30.177 29.700 0.082 0.000 0.940 235 E HN 0.347 nan 8.360 nan 0.000 0.473 236 W N 4.893 126.200 121.300 0.011 0.000 2.883 236 W HA 0.346 5.006 4.660 0.001 0.000 0.335 236 W C -0.363 176.158 176.519 0.004 0.000 1.083 236 W CA -0.627 56.723 57.345 0.008 0.000 1.233 236 W CB 2.301 31.768 29.460 0.011 0.000 1.412 236 W HN 0.569 nan 8.180 nan 0.000 0.490 237 T N 2.147 116.098 114.554 -1.005 0.000 3.075 237 T HA 0.077 4.427 4.350 0.000 0.000 0.251 237 T C 0.681 174.976 174.700 -0.676 0.000 0.979 237 T CA 0.557 62.272 62.100 -0.641 0.000 1.033 237 T CB 0.087 68.681 68.868 -0.457 0.000 1.104 237 T HN 0.478 nan 8.240 nan 0.000 0.473 238 Q N 1.406 120.565 119.800 -1.068 0.000 2.500 238 Q HA 0.134 4.474 4.340 0.000 0.000 0.215 238 Q C 0.562 176.496 176.000 -0.111 0.000 1.062 238 Q CA -0.235 55.282 55.803 -0.476 0.000 0.996 238 Q CB 0.456 28.951 28.738 -0.405 0.000 1.239 238 Q HN 0.278 nan 8.270 nan 0.000 0.578 239 D N 0.551 120.956 120.400 0.009 0.000 2.084 239 D HA -0.086 4.554 4.640 0.000 0.000 0.196 239 D C 0.680 177.088 176.300 0.180 0.000 0.985 239 D CA 1.018 55.067 54.000 0.082 0.000 0.826 239 D CB -0.047 40.789 40.800 0.060 0.000 0.978 239 D HN 0.443 nan 8.370 nan 0.000 0.456 240 R N 0.956 121.586 120.500 0.215 0.000 2.784 240 R HA 0.351 4.692 4.340 0.000 0.000 0.266 240 R C 0.060 176.527 176.300 0.278 0.000 1.044 240 R CA -0.346 55.888 56.100 0.223 0.000 1.151 240 R CB 0.291 30.719 30.300 0.214 0.000 1.037 240 R HN -0.080 nan 8.270 nan 0.000 0.478 241 A N 2.415 125.312 122.820 0.129 0.000 2.567 241 A HA -0.018 4.302 4.320 0.000 0.000 0.240 241 A C 0.254 177.728 177.584 -0.182 0.000 1.053 241 A CA -0.010 52.040 52.037 0.022 0.000 0.755 241 A CB 0.032 19.023 19.000 -0.015 0.000 0.978 241 A HN 0.777 nan 8.150 nan 0.000 0.507 242 K N 4.060 124.186 120.400 -0.458 0.000 2.473 242 K HA 0.005 4.325 4.320 0.000 0.000 0.277 242 K C -1.906 174.298 176.600 -0.661 0.000 1.052 242 K CA -0.745 54.833 56.287 -1.181 0.000 1.114 242 K CB 0.414 32.399 32.500 -0.857 0.000 0.869 242 K HN 0.462 nan 8.250 nan 0.000 0.481 243 P HA -0.004 nan 4.420 nan 0.000 0.225 243 P C 0.080 177.369 177.300 -0.018 0.000 1.768 243 P CA -0.245 62.721 63.100 -0.224 0.000 0.943 243 P CB -0.365 31.241 31.700 -0.156 0.000 1.936 244 V N -1.330 118.534 119.914 -0.085 0.000 3.503 244 V HA 0.206 4.327 4.120 0.000 0.000 0.300 244 V C 0.710 176.827 176.094 0.038 0.000 1.099 244 V CA -0.196 62.085 62.300 -0.032 0.000 1.117 244 V CB -0.901 30.884 31.823 -0.064 0.000 1.122 244 V HN 0.128 nan 8.190 nan 0.000 0.476 245 T N 4.003 118.537 114.554 -0.033 0.000 2.829 245 T HA 0.392 4.742 4.350 0.000 0.000 0.293 245 T C 0.023 174.665 174.700 -0.096 0.000 0.970 245 T CA 0.376 62.394 62.100 -0.136 0.000 1.168 245 T CB -0.442 68.363 68.868 -0.104 0.000 0.911 245 T HN 1.023 nan 8.240 nan 0.000 0.535 246 Q N 2.294 122.034 119.800 -0.100 0.000 2.685 246 Q HA 0.651 4.991 4.340 0.000 0.000 0.301 246 Q C -1.702 174.225 176.000 -0.121 0.000 0.924 246 Q CA -1.100 54.655 55.803 -0.080 0.000 0.755 246 Q CB 1.316 30.043 28.738 -0.019 0.000 1.470 246 Q HN 0.492 nan 8.270 nan 0.000 0.434 247 I N 1.484 121.984 120.570 -0.117 0.000 2.389 247 I HA 0.447 4.617 4.170 0.000 0.000 0.288 247 I C -0.927 175.123 176.117 -0.113 0.000 0.999 247 I CA -1.116 60.105 61.300 -0.133 0.000 1.129 247 I CB 2.087 39.999 38.000 -0.146 0.000 1.288 247 I HN 0.393 nan 8.210 nan 0.000 0.444 248 V N 5.057 124.901 119.914 -0.117 0.000 2.483 248 V HA 0.525 4.645 4.120 0.000 0.000 0.295 248 V C 0.003 176.025 176.094 -0.120 0.000 1.035 248 V CA -0.286 61.949 62.300 -0.108 0.000 0.896 248 V CB 1.813 33.570 31.823 -0.109 0.000 0.986 248 V HN 0.745 nan 8.190 nan 0.000 0.447 249 S N 2.007 117.643 115.700 -0.106 0.000 2.570 249 S HA 0.899 5.369 4.470 0.000 0.000 0.286 249 S C -0.570 173.975 174.600 -0.092 0.000 1.099 249 S CA -0.431 57.699 58.200 -0.116 0.000 0.913 249 S CB 1.976 65.104 63.200 -0.121 0.000 1.085 249 S HN 1.124 nan 8.310 nan 0.000 0.480 250 A N 2.150 124.907 122.820 -0.105 0.000 2.422 250 A HA 0.772 5.092 4.320 0.000 0.000 0.302 250 A C -0.949 176.598 177.584 -0.061 0.000 1.041 250 A CA -0.727 51.266 52.037 -0.073 0.000 0.708 250 A CB 1.141 20.092 19.000 -0.083 0.000 1.257 250 A HN 0.731 nan 8.150 nan 0.000 0.414 251 E N 0.174 120.368 120.200 -0.010 0.000 2.263 251 E HA 0.777 5.128 4.350 0.000 0.000 0.264 251 E C -0.659 175.980 176.600 0.066 0.000 0.923 251 E CA -1.038 55.349 56.400 -0.022 0.000 0.802 251 E CB 2.492 32.231 29.700 0.065 0.000 1.228 251 E HN 1.018 nan 8.360 nan 0.000 0.417 252 A N 1.428 124.277 122.820 0.048 0.000 2.532 252 A HA 0.466 4.786 4.320 0.000 0.000 0.296 252 A C -2.111 175.642 177.584 0.283 0.000 1.058 252 A CA -0.782 51.413 52.037 0.262 0.000 0.729 252 A CB 0.548 19.756 19.000 0.347 0.000 1.285 252 A HN 0.555 nan 8.150 nan 0.000 0.396 253 W N 1.207 122.698 121.300 0.319 0.000 2.509 253 W HA 0.575 5.235 4.660 0.000 0.000 0.351 253 W C 1.010 177.519 176.519 -0.017 0.000 1.107 253 W CA 0.363 57.848 57.345 0.232 0.000 1.264 253 W CB 1.292 30.817 29.460 0.107 0.000 1.312 253 W HN 1.060 nan 8.180 nan 0.000 0.608 254 G N 1.757 110.586 108.800 0.048 0.000 2.491 254 G HA2 0.251 4.211 3.960 0.000 0.000 0.238 254 G HA3 0.251 4.211 3.960 0.000 0.000 0.238 254 G C -0.369 174.132 174.900 -0.664 0.000 1.277 254 G CA -0.697 43.949 45.100 -0.756 0.000 0.851 254 G HN 0.248 nan 8.290 nan 0.000 0.573 255 R N 1.777 121.664 120.500 -1.022 0.000 2.215 255 R HA 0.326 4.667 4.340 0.000 0.000 0.336 255 R C 1.319 177.440 176.300 -0.299 0.000 0.996 255 R CA -0.106 55.751 56.100 -0.406 0.000 0.847 255 R CB 0.981 31.202 30.300 -0.131 0.000 1.127 255 R HN 0.582 nan 8.270 nan 0.000 0.465 256 A N 3.185 125.898 122.820 -0.179 0.000 2.009 256 A HA -0.198 4.122 4.320 0.000 0.000 0.222 256 A C 0.663 178.208 177.584 -0.066 0.000 1.175 256 A CA 1.212 53.181 52.037 -0.114 0.000 0.651 256 A CB -0.410 18.541 19.000 -0.082 0.000 0.815 256 A HN 0.691 nan 8.150 nan 0.000 0.459 257 D N 0.000 120.377 120.400 -0.038 0.000 6.856 257 D HA 0.000 4.640 4.640 0.000 0.000 0.175 257 D CA 0.000 54.007 54.000 0.011 0.000 0.868 257 D CB 0.000 40.833 40.800 0.055 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683