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 1mwa_1_B DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGGKVT LScNQTNNHN NMYWYRQDTG HGLRLIHYSY DATA SEQUENCE GAGSTEKGDI PDGXYKASRP SQENFSLILE LATPSQTSVY FcASGGGGXX DATA SEQUENCE XXXXTLYFGA GTRLSVEDLR NVTPPKVSLF EPSKAEIANK QKATLVcLAR DATA SEQUENCE GFFPDHVELS WWVNGKEVHS GVSTDPQAYK ESXXXNYXSY CLSSRLRVSA DATA SEQUENCE TFWHNPRNHF RcQVQFHGLS EEDKWPEGSP KPVTQNISAE AWGRADCXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXL 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.599 176.600 -0.001 0.000 1.382 1 E CA 0.000 56.402 56.400 0.004 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 2 A N 1.411 124.187 122.820 -0.073 0.000 2.462 2 A HA -0.097 4.223 4.320 0.000 0.000 0.294 2 A C 0.561 178.122 177.584 -0.039 0.000 1.461 2 A CA 1.519 53.457 52.037 -0.166 0.000 0.765 2 A CB -2.249 16.529 19.000 -0.370 0.000 1.071 2 A HN 0.766 nan 8.150 nan 0.000 0.401 3 A N -0.373 122.435 122.820 -0.021 0.000 2.477 3 A HA 0.528 4.848 4.320 0.000 0.000 0.246 3 A C 0.285 177.889 177.584 0.033 0.000 1.078 3 A CA 0.709 52.758 52.037 0.020 0.000 0.770 3 A CB 0.435 19.441 19.000 0.010 0.000 1.011 3 A HN 1.554 nan 8.150 nan 0.000 0.494 4 V N 2.859 122.811 119.914 0.063 0.000 2.612 4 V HA 0.437 4.557 4.120 0.000 0.000 0.301 4 V C -0.185 175.948 176.094 0.066 0.000 1.059 4 V CA -0.412 61.926 62.300 0.063 0.000 0.886 4 V CB 2.024 33.897 31.823 0.083 0.000 1.007 4 V HN 0.935 nan 8.190 nan 0.000 0.426 5 T N 5.200 119.786 114.554 0.053 0.000 2.786 5 T HA 0.505 4.855 4.350 0.000 0.000 0.283 5 T C -0.517 174.223 174.700 0.068 0.000 0.992 5 T CA -0.481 61.654 62.100 0.058 0.000 0.954 5 T CB 1.308 70.206 68.868 0.050 0.000 0.934 5 T HN 0.684 nan 8.240 nan 0.000 0.440 6 Q N 1.712 121.558 119.800 0.078 0.000 2.266 6 Q HA 0.732 5.073 4.340 0.000 0.000 0.261 6 Q C -0.570 175.488 176.000 0.097 0.000 0.985 6 Q CA -0.972 54.903 55.803 0.120 0.000 0.873 6 Q CB 1.838 30.663 28.738 0.145 0.000 1.306 6 Q HN 0.749 nan 8.270 nan 0.000 0.447 7 S N 0.649 116.415 115.700 0.110 0.000 2.546 7 S HA 0.624 5.094 4.470 0.000 0.000 0.272 7 S C -2.774 171.846 174.600 0.034 0.000 1.140 7 S CA -1.312 56.920 58.200 0.055 0.000 0.920 7 S CB 1.940 65.166 63.200 0.045 0.000 1.083 7 S HN 0.357 nan 8.310 nan 0.000 0.476 8 P HA 0.418 nan 4.420 nan 0.000 0.289 8 P C 0.251 177.527 177.300 -0.040 0.000 1.299 8 P CA -0.553 62.533 63.100 -0.023 0.000 0.766 8 P CB 0.853 32.527 31.700 -0.043 0.000 1.226 9 R N -0.611 119.837 120.500 -0.086 0.000 2.100 9 R HA 0.190 4.530 4.340 0.000 0.000 0.220 9 R C 0.674 176.852 176.300 -0.203 0.000 1.091 9 R CA 1.012 57.031 56.100 -0.135 0.000 0.986 9 R CB -0.383 29.812 30.300 -0.175 0.000 0.888 9 R HN 0.590 nan 8.270 nan 0.000 0.444 10 N N 0.263 118.824 118.700 -0.232 0.000 2.357 10 N HA 0.253 4.993 4.740 0.000 0.000 0.284 10 N C -1.327 174.149 175.510 -0.058 0.000 1.236 10 N CA -0.643 52.306 53.050 -0.168 0.000 0.774 10 N CB 2.668 40.974 38.487 -0.302 0.000 1.534 10 N HN -0.257 nan 8.380 nan 0.000 0.478 11 K N 0.558 120.987 120.400 0.048 0.000 2.571 11 K HA 0.321 4.641 4.320 0.000 0.000 0.252 11 K C -2.043 174.549 176.600 -0.013 0.000 0.956 11 K CA -0.395 55.888 56.287 -0.008 0.000 0.822 11 K CB 1.394 33.873 32.500 -0.034 0.000 1.286 11 K HN 0.254 nan 8.250 nan 0.000 0.439 12 V N 3.789 123.644 119.914 -0.097 0.000 2.257 12 V HA 0.750 4.870 4.120 0.000 0.000 0.269 12 V C -0.244 175.819 176.094 -0.051 0.000 1.040 12 V CA -0.464 61.757 62.300 -0.132 0.000 0.813 12 V CB 0.641 32.341 31.823 -0.204 0.000 1.065 12 V HN 0.849 nan 8.190 nan 0.000 0.457 13 A N 4.159 126.966 122.820 -0.023 0.000 2.322 13 A HA 0.923 5.244 4.320 0.000 0.000 0.327 13 A C -0.633 176.963 177.584 0.020 0.000 1.134 13 A CA -0.629 51.404 52.037 -0.006 0.000 0.831 13 A CB 2.096 21.083 19.000 -0.022 0.000 1.288 13 A HN 0.641 nan 8.150 nan 0.000 0.472 14 V N 0.273 120.203 119.914 0.027 0.000 2.881 14 V HA 0.542 4.662 4.120 0.000 0.000 0.316 14 V C 0.443 176.553 176.094 0.027 0.000 1.070 14 V CA -0.316 62.011 62.300 0.045 0.000 0.976 14 V CB 1.927 33.785 31.823 0.058 0.000 1.038 14 V HN 1.043 nan 8.190 nan 0.000 0.446 15 T N 4.204 118.779 114.554 0.034 0.000 2.939 15 T HA 0.335 4.685 4.350 0.000 0.000 0.312 15 T C 1.227 175.930 174.700 0.005 0.000 1.064 15 T CA 1.210 63.321 62.100 0.018 0.000 1.136 15 T CB 0.257 69.142 68.868 0.027 0.000 1.035 15 T HN 1.865 nan 8.240 nan 0.000 0.538 16 G N 1.960 110.753 108.800 -0.010 0.000 2.267 16 G HA2 -0.202 3.758 3.960 0.000 0.000 0.257 16 G HA3 -0.202 3.758 3.960 0.000 0.000 0.257 16 G C 0.604 175.492 174.900 -0.021 0.000 0.998 16 G CA 0.213 45.304 45.100 -0.016 0.000 0.620 16 G HN 1.180 nan 8.290 nan 0.000 0.529 17 G N -0.232 108.556 108.800 -0.019 0.000 2.699 17 G HA2 0.453 4.413 3.960 0.000 0.000 0.246 17 G HA3 0.453 4.413 3.960 0.000 0.000 0.246 17 G C -0.046 174.829 174.900 -0.043 0.000 1.219 17 G CA 0.615 45.702 45.100 -0.023 0.000 0.866 17 G HN 0.652 nan 8.290 nan 0.000 0.572 18 K N -0.551 119.822 120.400 -0.045 0.000 2.307 18 K HA 0.544 4.864 4.320 0.000 0.000 0.263 18 K C -0.958 175.599 176.600 -0.073 0.000 0.973 18 K CA -0.452 55.798 56.287 -0.061 0.000 0.846 18 K CB 1.559 34.029 32.500 -0.050 0.000 1.100 18 K HN 0.205 nan 8.250 nan 0.000 0.438 19 V N 3.410 123.262 119.914 -0.102 0.000 2.588 19 V HA 0.519 4.639 4.120 0.000 0.000 0.304 19 V C -0.738 175.260 176.094 -0.161 0.000 1.042 19 V CA -0.804 61.420 62.300 -0.127 0.000 0.877 19 V CB 2.186 33.919 31.823 -0.150 0.000 0.996 19 V HN 0.842 nan 8.190 nan 0.000 0.425 20 T N 6.134 120.596 114.554 -0.154 0.000 2.847 20 T HA 0.604 4.954 4.350 0.000 0.000 0.291 20 T C -0.526 174.060 174.700 -0.191 0.000 0.998 20 T CA -0.289 61.706 62.100 -0.175 0.000 0.967 20 T CB 0.741 69.540 68.868 -0.115 0.000 0.954 20 T HN 0.360 nan 8.240 nan 0.000 0.441 21 L N 3.368 124.408 121.223 -0.304 0.000 2.309 21 L HA 0.718 5.058 4.340 0.000 0.000 0.282 21 L C 0.541 177.345 176.870 -0.110 0.000 1.036 21 L CA -0.718 53.955 54.840 -0.279 0.000 0.806 21 L CB 1.541 43.226 42.059 -0.622 0.000 1.220 21 L HN 0.666 nan 8.230 nan 0.000 0.429 22 S N 1.767 117.538 115.700 0.119 0.000 2.568 22 S HA 0.609 5.079 4.470 0.000 0.000 0.293 22 S C -0.980 173.830 174.600 0.350 0.000 1.089 22 S CA -0.749 57.586 58.200 0.225 0.000 0.945 22 S CB 2.046 65.308 63.200 0.104 0.000 1.077 22 S HN 0.678 nan 8.310 nan 0.000 0.485 23 c N 2.786 121.579 118.600 0.323 0.000 2.396 23 c HA 0.755 5.325 4.570 0.000 0.000 0.321 23 c C -0.849 173.317 174.090 0.126 0.000 1.233 23 c CA -0.407 56.028 56.329 0.175 0.000 1.440 23 c CB 0.258 42.788 42.510 0.033 0.000 2.110 23 c HN 1.003 nan 8.230 nan 0.000 0.473 24 N N 3.092 121.842 118.700 0.083 0.000 2.314 24 N HA 0.526 5.266 4.740 0.000 0.000 0.304 24 N C -1.195 174.341 175.510 0.044 0.000 1.073 24 N CA -0.178 52.910 53.050 0.063 0.000 0.822 24 N CB 1.600 40.119 38.487 0.052 0.000 1.280 24 N HN 0.816 nan 8.380 nan 0.000 0.489 25 Q N 0.510 120.329 119.800 0.032 0.000 2.347 25 Q HA 0.369 4.709 4.340 0.000 0.000 0.271 25 Q C -0.580 175.412 176.000 -0.013 0.000 1.064 25 Q CA -0.460 55.353 55.803 0.015 0.000 0.800 25 Q CB 1.300 30.052 28.738 0.024 0.000 1.304 25 Q HN 0.802 nan 8.270 nan 0.000 0.438 26 T N -0.320 114.213 114.554 -0.036 0.000 3.084 26 T HA 0.193 4.543 4.350 0.000 0.000 0.270 26 T C 0.490 175.114 174.700 -0.127 0.000 1.008 26 T CA -0.208 61.854 62.100 -0.063 0.000 0.900 26 T CB 0.103 68.943 68.868 -0.046 0.000 1.084 26 T HN 0.442 nan 8.240 nan 0.000 0.538 27 N N 2.553 121.150 118.700 -0.172 0.000 2.457 27 N HA 0.000 4.741 4.740 0.000 0.000 0.180 27 N C 0.759 175.941 175.510 -0.547 0.000 1.050 27 N CA 0.488 53.302 53.050 -0.394 0.000 0.906 27 N CB -0.468 37.784 38.487 -0.392 0.000 0.968 27 N HN 0.538 nan 8.380 nan 0.000 0.445 28 N N 0.390 118.914 118.700 -0.292 0.000 2.725 28 N HA -0.218 4.522 4.740 0.000 0.000 0.249 28 N C -1.239 174.136 175.510 -0.225 0.000 1.103 28 N CA 0.577 53.500 53.050 -0.212 0.000 0.707 28 N CB -1.941 36.437 38.487 -0.182 0.000 1.043 28 N HN 0.504 nan 8.380 nan 0.000 0.553 29 H N -0.511 118.529 119.070 -0.050 0.000 2.525 29 H HA 0.292 4.848 4.556 0.000 0.000 0.339 29 H C 1.339 176.644 175.328 -0.039 0.000 1.109 29 H CA -0.219 55.808 56.048 -0.034 0.000 1.352 29 H CB 0.803 30.552 29.762 -0.021 0.000 1.461 29 H HN 0.282 nan 8.280 nan 0.000 0.533 30 N N 1.506 120.275 118.700 0.115 0.000 2.142 30 N HA -0.121 4.619 4.740 0.000 0.000 0.186 30 N C -0.358 175.128 175.510 -0.040 0.000 1.023 30 N CA 0.578 53.651 53.050 0.038 0.000 0.852 30 N CB 0.137 38.663 38.487 0.065 0.000 0.998 30 N HN 0.562 nan 8.380 nan 0.000 0.424 31 N N 0.293 118.960 118.700 -0.056 0.000 2.509 31 N HA 0.415 5.155 4.740 0.000 0.000 0.287 31 N C -1.006 174.285 175.510 -0.366 0.000 1.121 31 N CA 0.026 52.915 53.050 -0.269 0.000 0.977 31 N CB 1.510 39.891 38.487 -0.177 0.000 1.167 31 N HN -0.034 nan 8.380 nan 0.000 0.476 32 M N 1.733 120.862 119.600 -0.785 0.000 2.484 32 M HA 0.429 4.909 4.480 0.000 0.000 0.289 32 M C -1.725 174.017 176.300 -0.931 0.000 1.206 32 M CA -0.640 54.275 55.300 -0.642 0.000 0.892 32 M CB 2.018 34.323 32.600 -0.491 0.000 1.712 32 M HN 0.489 nan 8.290 nan 0.000 0.462 33 Y N -0.554 119.754 120.300 0.012 0.000 2.545 33 Y HA 0.531 5.081 4.550 0.000 0.000 0.348 33 Y C -1.444 174.557 175.900 0.168 0.000 1.002 33 Y CA -0.869 57.316 58.100 0.142 0.000 1.039 33 Y CB 1.568 40.036 38.460 0.014 0.000 1.271 33 Y HN 0.652 nan 8.280 nan 0.000 0.467 34 W N 2.414 123.927 121.300 0.355 0.000 2.554 34 W HA 0.599 5.260 4.660 0.000 0.000 0.324 34 W C -1.544 175.057 176.519 0.138 0.000 1.018 34 W CA -0.502 56.995 57.345 0.253 0.000 1.243 34 W CB 1.176 30.673 29.460 0.062 0.000 1.345 34 W HN 0.429 nan 8.180 nan 0.000 0.441 35 Y N 2.338 122.982 120.300 0.574 0.000 2.549 35 Y HA 0.619 5.169 4.550 0.000 0.000 0.339 35 Y C 0.292 176.391 175.900 0.331 0.000 1.053 35 Y CA -1.339 56.989 58.100 0.381 0.000 1.105 35 Y CB 1.860 40.522 38.460 0.337 0.000 1.258 35 Y HN 0.318 nan 8.280 nan 0.000 0.478 36 R N 0.969 121.629 120.500 0.267 0.000 2.740 36 R HA 0.627 4.967 4.340 0.000 0.000 0.282 36 R C -1.515 174.801 176.300 0.026 0.000 0.969 36 R CA -1.112 54.927 56.100 -0.101 0.000 0.918 36 R CB 2.108 32.139 30.300 -0.448 0.000 1.175 36 R HN 0.691 nan 8.270 nan 0.000 0.464 37 Q N 1.827 121.622 119.800 -0.008 0.000 2.353 37 Q HA 0.338 4.678 4.340 0.000 0.000 0.268 37 Q C -1.535 174.460 176.000 -0.008 0.000 1.045 37 Q CA -0.674 55.156 55.803 0.045 0.000 0.811 37 Q CB 2.010 30.834 28.738 0.143 0.000 1.305 37 Q HN 0.734 nan 8.270 nan 0.000 0.447 38 D N 2.254 122.670 120.400 0.026 0.000 2.661 38 D HA 0.167 4.807 4.640 0.000 0.000 0.228 38 D C -0.883 175.498 176.300 0.136 0.000 1.210 38 D CA -0.426 53.606 54.000 0.053 0.000 0.826 38 D CB 2.040 42.834 40.800 -0.011 0.000 1.542 38 D HN 0.712 nan 8.370 nan 0.000 0.447 39 T N -1.852 112.774 114.554 0.121 0.000 2.834 39 T HA 0.442 4.792 4.350 0.000 0.000 0.298 39 T C 1.214 175.967 174.700 0.088 0.000 0.966 39 T CA 0.494 62.644 62.100 0.083 0.000 1.141 39 T CB 1.071 69.967 68.868 0.047 0.000 0.905 39 T HN 0.752 nan 8.240 nan 0.000 0.535 40 G N 2.468 111.254 108.800 -0.023 0.000 2.213 40 G HA2 -0.223 3.737 3.960 0.000 0.000 0.236 40 G HA3 -0.223 3.737 3.960 0.000 0.000 0.236 40 G C 0.514 175.199 174.900 -0.359 0.000 0.991 40 G CA 0.214 45.198 45.100 -0.193 0.000 0.629 40 G HN 0.871 nan 8.290 nan 0.000 0.517 41 H N 0.496 119.561 119.070 -0.008 0.000 3.058 41 H HA 0.396 4.952 4.556 0.000 0.000 0.266 41 H C 1.900 177.220 175.328 -0.013 0.000 1.135 41 H CA 0.423 56.469 56.048 -0.003 0.000 1.174 41 H CB 0.692 30.459 29.762 0.010 0.000 1.581 41 H HN 1.135 nan 8.280 nan 0.000 0.553 42 G N 2.069 110.903 108.800 0.058 0.000 2.582 42 G HA2 -0.334 3.626 3.960 0.000 0.000 0.300 42 G HA3 -0.334 3.626 3.960 0.000 0.000 0.300 42 G C -0.328 174.577 174.900 0.008 0.000 1.300 42 G CA -0.065 45.031 45.100 -0.007 0.000 0.959 42 G HN 0.144 nan 8.290 nan 0.000 0.548 43 L N 0.684 121.880 121.223 -0.045 0.000 2.325 43 L HA 0.742 5.082 4.340 0.000 0.000 0.279 43 L C 0.908 177.862 176.870 0.140 0.000 1.054 43 L CA 0.021 54.853 54.840 -0.014 0.000 0.804 43 L CB 1.699 43.602 42.059 -0.260 0.000 1.200 43 L HN 0.648 nan 8.230 nan 0.000 0.436 44 R N 2.139 122.812 120.500 0.288 0.000 2.628 44 R HA 0.520 4.860 4.340 0.000 0.000 0.288 44 R C -1.406 175.094 176.300 0.333 0.000 0.980 44 R CA -1.114 55.160 56.100 0.291 0.000 0.891 44 R CB 2.073 32.457 30.300 0.141 0.000 1.188 44 R HN 0.325 nan 8.270 nan 0.000 0.450 45 L N 3.845 125.145 121.223 0.129 0.000 2.367 45 L HA 0.225 4.565 4.340 0.000 0.000 0.275 45 L C 0.446 177.257 176.870 -0.099 0.000 1.129 45 L CA 0.677 55.367 54.840 -0.251 0.000 0.839 45 L CB 0.599 42.503 42.059 -0.258 0.000 1.133 45 L HN 0.735 nan 8.230 nan 0.000 0.453 46 I N 3.048 123.556 120.570 -0.103 0.000 2.947 46 I HA 0.161 4.331 4.170 0.000 0.000 0.263 46 I C 0.012 175.991 176.117 -0.231 0.000 1.130 46 I CA -0.098 61.092 61.300 -0.184 0.000 1.448 46 I CB 0.108 37.932 38.000 -0.292 0.000 1.222 46 I HN 0.490 nan 8.210 nan 0.000 0.453 47 H N -0.586 118.578 119.070 0.157 0.000 3.079 47 H HA 0.386 4.942 4.556 0.000 0.000 0.356 47 H C -1.634 173.960 175.328 0.443 0.000 1.221 47 H CA -0.598 55.593 56.048 0.238 0.000 1.185 47 H CB 2.151 32.028 29.762 0.191 0.000 1.882 47 H HN 0.017 nan 8.280 nan 0.000 0.543 48 Y N -0.595 119.887 120.300 0.303 0.000 2.705 48 Y HA 0.719 5.269 4.550 0.000 0.000 0.332 48 Y C -0.583 175.069 175.900 -0.414 0.000 1.157 48 Y CA -1.065 56.929 58.100 -0.176 0.000 1.091 48 Y CB 1.774 40.003 38.460 -0.385 0.000 1.301 48 Y HN 0.488 nan 8.280 nan 0.000 0.488 49 S N -0.616 114.636 115.700 -0.748 0.000 2.533 49 S HA 0.378 4.848 4.470 0.000 0.000 0.271 49 S C -1.643 172.672 174.600 -0.474 0.000 1.143 49 S CA -0.661 57.152 58.200 -0.644 0.000 0.891 49 S CB 0.658 63.319 63.200 -0.899 0.000 1.105 49 S HN 0.724 nan 8.310 nan 0.000 0.468 50 Y N 2.969 123.161 120.300 -0.180 0.000 2.461 50 Y HA 0.498 5.048 4.550 0.000 0.000 0.277 50 Y C 1.465 177.305 175.900 -0.099 0.000 1.182 50 Y CA 0.800 58.847 58.100 -0.089 0.000 1.276 50 Y CB 0.645 39.095 38.460 -0.017 0.000 1.087 50 Y HN 1.100 nan 8.280 nan 0.000 0.519 51 G N -0.744 108.035 108.800 -0.035 0.000 2.361 51 G HA2 0.331 4.291 3.960 0.000 0.000 0.305 51 G HA3 0.331 4.291 3.960 0.000 0.000 0.305 51 G C -1.361 173.509 174.900 -0.050 0.000 1.367 51 G CA -0.791 44.290 45.100 -0.033 0.000 0.951 51 G HN 0.196 nan 8.290 nan 0.000 0.615 52 A N -0.377 122.425 122.820 -0.029 0.000 2.553 52 A HA 0.564 4.885 4.320 0.000 0.000 0.258 52 A C 1.801 179.381 177.584 -0.007 0.000 1.069 52 A CA 2.300 54.329 52.037 -0.014 0.000 0.767 52 A CB -0.621 18.377 19.000 -0.003 0.000 0.997 52 A HN 2.911 nan 8.150 nan 0.000 0.512 53 G N 1.226 110.025 108.800 -0.002 0.000 2.179 53 G HA2 -0.140 3.820 3.960 0.000 0.000 0.220 53 G HA3 -0.140 3.820 3.960 0.000 0.000 0.220 53 G C 0.493 175.390 174.900 -0.006 0.000 0.990 53 G CA 0.463 45.564 45.100 0.001 0.000 0.646 53 G HN 1.702 nan 8.290 nan 0.000 0.517 54 S N -0.040 115.647 115.700 -0.022 0.000 2.525 54 S HA 0.811 5.281 4.470 0.000 0.000 0.290 54 S C -0.261 174.295 174.600 -0.074 0.000 1.152 54 S CA 0.761 58.944 58.200 -0.029 0.000 1.072 54 S CB 1.746 64.952 63.200 0.010 0.000 1.027 54 S HN 0.743 nan 8.310 nan 0.000 0.500 55 T N 3.741 118.248 114.554 -0.079 0.000 3.291 55 T HA 0.376 4.726 4.350 0.000 0.000 0.344 55 T C -1.799 172.813 174.700 -0.148 0.000 1.293 55 T CA -0.607 61.434 62.100 -0.099 0.000 1.108 55 T CB 1.372 70.225 68.868 -0.025 0.000 1.231 55 T HN 0.677 nan 8.240 nan 0.000 0.474 56 E N 1.827 121.848 120.200 -0.298 0.000 2.304 56 E HA 0.275 4.625 4.350 0.000 0.000 0.277 56 E C -0.928 175.614 176.600 -0.096 0.000 0.898 56 E CA -0.957 55.285 56.400 -0.264 0.000 0.764 56 E CB 1.936 31.398 29.700 -0.396 0.000 1.216 56 E HN 0.410 nan 8.360 nan 0.000 0.419 57 K N 1.141 121.641 120.400 0.166 0.000 2.561 57 K HA 0.072 4.392 4.320 0.000 0.000 0.280 57 K C 0.597 177.267 176.600 0.117 0.000 0.975 57 K CA 0.365 56.710 56.287 0.095 0.000 1.024 57 K CB 0.416 32.967 32.500 0.085 0.000 0.883 57 K HN 0.572 nan 8.250 nan 0.000 0.496 58 G N 1.363 110.161 108.800 -0.003 0.000 2.829 58 G HA2 -0.032 3.929 3.960 0.000 0.000 0.173 58 G HA3 -0.032 3.929 3.960 0.000 0.000 0.173 58 G C 0.145 175.074 174.900 0.050 0.000 1.476 58 G CA -0.270 44.899 45.100 0.116 0.000 1.072 58 G HN 0.610 nan 8.290 nan 0.000 0.577 59 D N -0.208 120.210 120.400 0.030 0.000 2.289 59 D HA -0.000 4.640 4.640 0.000 0.000 0.207 59 D C 1.292 177.607 176.300 0.025 0.000 0.966 59 D CA 0.804 54.826 54.000 0.036 0.000 0.868 59 D CB 0.387 41.216 40.800 0.047 0.000 0.943 59 D HN 0.394 nan 8.370 nan 0.000 0.514 60 I N -2.625 117.943 120.570 -0.004 0.000 2.908 60 I HA 0.274 4.444 4.170 0.000 0.000 0.319 60 I C -2.268 173.848 176.117 -0.002 0.000 1.471 60 I CA -1.460 59.850 61.300 0.017 0.000 0.809 60 I CB 1.763 39.788 38.000 0.040 0.000 2.186 60 I HN -0.352 nan 8.210 nan 0.000 0.607 61 P HA -0.080 nan 4.420 nan 0.000 0.219 61 P C -0.030 177.355 177.300 0.142 0.000 1.150 61 P CA 0.775 63.784 63.100 -0.151 0.000 0.814 61 P CB -0.017 31.564 31.700 -0.200 0.000 0.787 62 D N 1.268 121.743 120.400 0.124 0.000 2.662 62 D HA 0.253 4.893 4.640 0.000 0.000 0.233 62 D C 1.401 177.755 176.300 0.090 0.000 1.129 62 D CA 2.030 56.095 54.000 0.108 0.000 0.851 62 D CB -0.389 40.452 40.800 0.068 0.000 1.152 62 D HN 0.330 nan 8.370 nan 0.000 0.507 66 K N 0.759 121.249 120.400 0.151 0.000 2.480 66 K HA 0.984 5.304 4.320 0.000 0.000 0.258 66 K C -1.446 174.984 176.600 -0.283 0.000 0.990 66 K CA -1.186 55.056 56.287 -0.076 0.000 0.857 66 K CB 3.066 35.523 32.500 -0.073 0.000 1.384 66 K HN 0.737 nan 8.250 nan 0.000 0.446 67 A N 0.530 123.102 122.820 -0.412 0.000 2.587 67 A HA 0.777 5.097 4.320 0.000 0.000 0.293 67 A C -1.449 176.041 177.584 -0.156 0.000 1.087 67 A CA -0.639 51.176 52.037 -0.370 0.000 0.692 67 A CB 1.951 20.660 19.000 -0.486 0.000 1.291 67 A HN 0.432 nan 8.150 nan 0.000 0.407 68 S N -0.393 115.274 115.700 -0.055 0.000 2.575 68 S HA 0.578 5.048 4.470 0.000 0.000 0.278 68 S C -0.611 174.118 174.600 0.215 0.000 1.139 68 S CA -0.492 57.741 58.200 0.055 0.000 0.954 68 S CB 1.671 64.872 63.200 0.002 0.000 1.054 68 S HN 0.688 nan 8.310 nan 0.000 0.483 69 R N 2.931 123.550 120.500 0.199 0.000 2.860 69 R HA 0.421 4.761 4.340 0.000 0.000 0.282 69 R C -2.333 174.021 176.300 0.088 0.000 1.408 69 R CA -2.037 54.180 56.100 0.195 0.000 1.636 69 R CB 0.058 30.402 30.300 0.074 0.000 1.187 69 R HN 0.284 nan 8.270 nan 0.000 0.611 70 P HA -0.154 nan 4.420 nan 0.000 0.216 70 P C -0.450 176.871 177.300 0.036 0.000 1.153 70 P CA 1.153 64.282 63.100 0.049 0.000 0.858 70 P CB 0.298 32.027 31.700 0.049 0.000 0.789 71 S N -4.280 111.445 115.700 0.041 0.000 2.643 71 S HA 0.296 4.767 4.470 0.000 0.000 0.270 71 S C 0.682 175.293 174.600 0.018 0.000 1.166 71 S CA -0.703 57.511 58.200 0.023 0.000 0.815 71 S CB 1.234 64.446 63.200 0.020 0.000 1.139 71 S HN -0.137 nan 8.310 nan 0.000 0.472 72 Q N 0.826 120.628 119.800 0.003 0.000 2.096 72 Q HA -0.186 4.154 4.340 0.000 0.000 0.208 72 Q C 1.440 177.441 176.000 0.001 0.000 0.993 72 Q CA 2.803 58.601 55.803 -0.008 0.000 0.862 72 Q CB -0.582 28.148 28.738 -0.014 0.000 0.915 72 Q HN 0.785 nan 8.270 nan 0.000 0.416 73 E N 0.526 120.732 120.200 0.010 0.000 2.160 73 E HA -0.085 4.265 4.350 0.000 0.000 0.195 73 E C -0.126 176.504 176.600 0.049 0.000 0.991 73 E CA 1.364 57.776 56.400 0.019 0.000 0.810 73 E CB -0.194 29.515 29.700 0.016 0.000 0.742 73 E HN 0.716 nan 8.360 nan 0.000 0.466 74 N N -1.217 117.530 118.700 0.077 0.000 2.284 74 N HA 0.393 5.133 4.740 0.000 0.000 0.289 74 N C -1.604 174.051 175.510 0.241 0.000 1.179 74 N CA -0.901 52.231 53.050 0.137 0.000 0.774 74 N CB 1.150 39.707 38.487 0.116 0.000 1.548 74 N HN -0.103 nan 8.380 nan 0.000 0.473 75 F N 0.985 120.992 119.950 0.094 0.000 2.579 75 F HA 0.614 5.141 4.527 0.000 0.000 0.325 75 F C -1.296 174.729 175.800 0.376 0.000 1.162 75 F CA -0.711 57.382 58.000 0.156 0.000 0.946 75 F CB 1.640 40.693 39.000 0.088 0.000 1.211 75 F HN 0.601 nan 8.300 nan 0.000 0.447 76 S N 5.789 121.512 115.700 0.038 0.000 2.549 76 S HA 0.676 5.146 4.470 0.000 0.000 0.297 76 S C -1.204 173.108 174.600 -0.479 0.000 1.115 76 S CA -0.636 57.509 58.200 -0.093 0.000 1.059 76 S CB 1.957 65.115 63.200 -0.069 0.000 1.046 76 S HN 0.649 nan 8.310 nan 0.000 0.506 77 L N 3.394 124.179 121.223 -0.731 0.000 2.295 77 L HA 0.573 4.913 4.340 0.000 0.000 0.281 77 L C -1.489 175.098 176.870 -0.472 0.000 1.018 77 L CA -0.393 53.955 54.840 -0.819 0.000 0.841 77 L CB 0.232 41.417 42.059 -1.456 0.000 1.218 77 L HN 0.490 nan 8.230 nan 0.000 0.424 78 I N 5.552 125.953 120.570 -0.283 0.000 2.396 78 I HA 0.246 4.416 4.170 0.000 0.000 0.292 78 I C 0.015 176.045 176.117 -0.144 0.000 0.999 78 I CA 0.106 61.290 61.300 -0.194 0.000 1.310 78 I CB 1.424 39.339 38.000 -0.142 0.000 1.404 78 I HN 0.494 nan 8.210 nan 0.000 0.496 79 L N 6.456 127.582 121.223 -0.162 0.000 2.825 79 L HA 0.322 4.662 4.340 0.000 0.000 0.236 79 L C 1.255 178.044 176.870 -0.136 0.000 1.301 79 L CA -0.083 54.653 54.840 -0.172 0.000 0.977 79 L CB -0.017 41.920 42.059 -0.204 0.000 1.300 79 L HN 0.687 nan 8.230 nan 0.000 0.486 80 E N 1.150 121.284 120.200 -0.109 0.000 2.208 80 E HA -0.191 4.159 4.350 0.000 0.000 0.202 80 E C 0.580 177.135 176.600 -0.077 0.000 1.014 80 E CA 1.183 57.534 56.400 -0.082 0.000 0.819 80 E CB 0.318 29.979 29.700 -0.065 0.000 0.735 80 E HN 0.379 nan 8.360 nan 0.000 0.469 81 L N 0.046 121.213 121.223 -0.093 0.000 2.529 81 L HA 0.408 4.748 4.340 0.000 0.000 0.258 81 L C -1.066 175.744 176.870 -0.100 0.000 1.032 81 L CA -0.597 54.196 54.840 -0.079 0.000 0.899 81 L CB 1.012 43.033 42.059 -0.064 0.000 1.174 81 L HN -0.119 nan 8.230 nan 0.000 0.458 82 A N 2.479 125.246 122.820 -0.090 0.000 2.425 82 A HA 0.595 4.915 4.320 0.000 0.000 0.249 82 A C 0.318 177.867 177.584 -0.059 0.000 1.084 82 A CA 0.284 52.266 52.037 -0.092 0.000 0.781 82 A CB 0.400 19.359 19.000 -0.068 0.000 1.019 82 A HN 0.665 nan 8.150 nan 0.000 0.490 83 T N 0.029 114.547 114.554 -0.060 0.000 2.893 83 T HA 0.627 4.977 4.350 0.000 0.000 0.291 83 T C -2.119 172.584 174.700 0.006 0.000 1.028 83 T CA -1.788 60.297 62.100 -0.025 0.000 0.995 83 T CB 1.977 70.823 68.868 -0.036 0.000 1.051 83 T HN 0.350 nan 8.240 nan 0.000 0.470 84 P HA -0.174 nan 4.420 nan 0.000 0.222 84 P C 1.649 178.984 177.300 0.058 0.000 1.142 84 P CA 1.183 64.319 63.100 0.059 0.000 0.788 84 P CB -0.124 31.621 31.700 0.074 0.000 0.767 85 S N -0.162 115.562 115.700 0.040 0.000 2.419 85 S HA -0.171 4.299 4.470 0.000 0.000 0.233 85 S C 1.811 176.449 174.600 0.063 0.000 1.016 85 S CA 0.779 59.003 58.200 0.040 0.000 0.974 85 S CB -1.116 62.098 63.200 0.023 0.000 0.786 85 S HN 0.287 nan 8.310 nan 0.000 0.492 86 Q N 1.120 120.966 119.800 0.077 0.000 2.365 86 Q HA 0.176 4.516 4.340 0.000 0.000 0.203 86 Q C -0.215 175.926 176.000 0.234 0.000 0.929 86 Q CA 0.093 56.004 55.803 0.180 0.000 0.948 86 Q CB -0.080 28.720 28.738 0.103 0.000 1.043 86 Q HN 0.376 nan 8.270 nan 0.000 0.505 87 T N 1.024 115.662 114.554 0.140 0.000 2.853 87 T HA 0.229 4.579 4.350 0.000 0.000 0.298 87 T C -0.073 174.682 174.700 0.091 0.000 0.978 87 T CA 0.279 62.459 62.100 0.133 0.000 1.152 87 T CB 0.631 69.559 68.868 0.100 0.000 0.914 87 T HN 0.190 nan 8.240 nan 0.000 0.539 88 S N 2.339 118.091 115.700 0.088 0.000 2.636 88 S HA 0.380 4.851 4.470 0.000 0.000 0.266 88 S C -1.894 172.641 174.600 -0.108 0.000 1.116 88 S CA -0.783 57.367 58.200 -0.084 0.000 0.893 88 S CB 0.372 63.401 63.200 -0.284 0.000 1.171 88 S HN 0.401 nan 8.310 nan 0.000 0.482 89 V N 2.640 122.419 119.914 -0.226 0.000 2.417 89 V HA 0.590 4.710 4.120 0.000 0.000 0.291 89 V C -1.422 174.500 176.094 -0.287 0.000 1.024 89 V CA -0.352 61.832 62.300 -0.194 0.000 0.861 89 V CB 0.800 32.534 31.823 -0.148 0.000 0.985 89 V HN 0.715 nan 8.190 nan 0.000 0.436 90 Y N 4.260 124.473 120.300 -0.145 0.000 2.409 90 Y HA 0.757 5.307 4.550 0.000 0.000 0.339 90 Y C -0.426 175.487 175.900 0.022 0.000 1.033 90 Y CA -1.064 57.105 58.100 0.114 0.000 1.094 90 Y CB 1.713 40.295 38.460 0.204 0.000 1.210 90 Y HN 0.502 nan 8.280 nan 0.000 0.456 91 F N 1.494 121.781 119.950 0.561 0.000 2.569 91 F HA 0.569 5.096 4.527 0.000 0.000 0.312 91 F C -0.448 175.435 175.800 0.138 0.000 1.109 91 F CA -1.214 56.981 58.000 0.325 0.000 0.919 91 F CB 1.358 40.532 39.000 0.289 0.000 1.211 91 F HN 0.572 nan 8.300 nan 0.000 0.446 92 c N 1.095 119.570 118.600 -0.209 0.000 2.397 92 c HA 1.013 5.583 4.570 0.000 0.000 0.343 92 c C -0.118 173.928 174.090 -0.072 0.000 1.188 92 c CA -0.710 55.305 56.329 -0.524 0.000 1.992 92 c CB 0.574 42.297 42.510 -1.310 0.000 2.358 92 c HN 1.084 nan 8.230 nan 0.000 0.518 93 A N 1.852 124.657 122.820 -0.025 0.000 2.498 93 A HA 0.919 5.239 4.320 0.000 0.000 0.298 93 A C -0.210 177.405 177.584 0.051 0.000 1.075 93 A CA -0.093 51.858 52.037 -0.143 0.000 0.714 93 A CB 1.390 20.011 19.000 -0.631 0.000 1.299 93 A HN 1.842 nan 8.150 nan 0.000 0.407 94 S N 0.212 115.936 115.700 0.040 0.000 2.578 94 S HA 0.906 5.376 4.470 0.000 0.000 0.301 94 S C -0.001 174.619 174.600 0.034 0.000 1.091 94 S CA -0.087 58.175 58.200 0.104 0.000 1.032 94 S CB 1.734 65.052 63.200 0.197 0.000 1.064 94 S HN 2.020 nan 8.310 nan 0.000 0.508 95 G N -0.846 107.963 108.800 0.014 0.000 2.696 95 G HA2 0.584 4.544 3.960 0.000 0.000 0.295 95 G HA3 0.584 4.544 3.960 0.000 0.000 0.295 95 G C -0.066 174.729 174.900 -0.176 0.000 1.398 95 G CA -0.537 44.491 45.100 -0.120 0.000 0.920 95 G HN 1.160 nan 8.290 nan 0.000 0.492 96 G N -1.294 107.389 108.800 -0.196 0.000 3.805 96 G HA2 0.514 4.474 3.960 0.000 0.000 0.290 96 G HA3 0.514 4.474 3.960 0.000 0.000 0.290 96 G C 1.085 176.007 174.900 0.036 0.000 1.077 96 G CA 0.549 45.649 45.100 -0.001 0.000 0.852 96 G HN 2.088 nan 8.290 nan 0.000 0.531 97 G N -1.306 107.508 108.800 0.023 0.000 2.284 97 G HA2 0.033 3.993 3.960 0.000 0.000 0.216 97 G HA3 0.033 3.993 3.960 0.000 0.000 0.216 97 G C 0.686 175.580 174.900 -0.009 0.000 1.009 97 G CA 0.037 45.156 45.100 0.031 0.000 0.625 97 G HN 1.217 nan 8.290 nan 0.000 0.501 106 L N 2.042 122.961 121.223 -0.507 0.000 2.360 106 L HA 0.627 4.967 4.340 0.000 0.000 0.271 106 L C -0.821 175.554 176.870 -0.824 0.000 1.057 106 L CA -1.192 53.282 54.840 -0.609 0.000 0.803 106 L CB 0.969 42.575 42.059 -0.755 0.000 1.207 106 L HN 0.712 nan 8.230 nan 0.000 0.445 107 Y N 0.938 120.986 120.300 -0.420 0.000 2.335 107 Y HA 0.473 5.023 4.550 0.000 0.000 0.338 107 Y C -0.309 175.409 175.900 -0.304 0.000 0.977 107 Y CA -0.490 57.474 58.100 -0.226 0.000 1.114 107 Y CB 1.311 39.727 38.460 -0.073 0.000 1.182 107 Y HN 0.223 nan 8.280 nan 0.000 0.463 108 F N 0.982 120.960 119.950 0.048 0.000 2.425 108 F HA 0.685 5.212 4.527 0.000 0.000 0.331 108 F C 1.007 176.871 175.800 0.106 0.000 1.085 108 F CA -0.904 57.123 58.000 0.045 0.000 1.028 108 F CB 1.187 40.141 39.000 -0.076 0.000 1.177 108 F HN 0.587 nan 8.300 nan 0.000 0.487 109 G N 0.111 109.112 108.800 0.334 0.000 2.588 109 G HA2 0.429 4.389 3.960 0.000 0.000 0.281 109 G HA3 0.429 4.389 3.960 0.000 0.000 0.281 109 G C 0.393 175.493 174.900 0.334 0.000 1.236 109 G CA -0.263 44.982 45.100 0.242 0.000 0.969 109 G HN 0.863 nan 8.290 nan 0.000 0.504 110 A N -1.184 121.766 122.820 0.217 0.000 2.259 110 A HA 0.561 4.881 4.320 0.000 0.000 0.208 110 A C 1.379 179.042 177.584 0.131 0.000 1.201 110 A CA 1.228 53.392 52.037 0.212 0.000 0.824 110 A CB -1.050 18.019 19.000 0.115 0.000 0.838 110 A HN 2.507 nan 8.150 nan 0.000 0.485 111 G N -2.164 106.601 108.800 -0.058 0.000 2.707 111 G HA2 0.130 4.090 3.960 0.000 0.000 0.686 111 G HA3 0.130 4.090 3.960 0.000 0.000 0.686 111 G C -0.487 174.238 174.900 -0.293 0.000 1.315 111 G CA -0.357 44.345 45.100 -0.664 0.000 0.832 111 G HN 0.814 nan 8.290 nan 0.000 0.573 112 T N 1.522 115.905 114.554 -0.286 0.000 3.170 112 T HA 0.482 4.832 4.350 0.000 0.000 0.315 112 T C 0.228 174.864 174.700 -0.106 0.000 0.967 112 T CA -0.778 61.254 62.100 -0.115 0.000 1.024 112 T CB 0.950 69.831 68.868 0.020 0.000 1.018 112 T HN 0.723 nan 8.240 nan 0.000 0.449 113 R N 2.022 122.399 120.500 -0.204 0.000 2.442 113 R HA 0.533 4.873 4.340 0.000 0.000 0.291 113 R C -0.722 175.504 176.300 -0.123 0.000 1.069 113 R CA -0.700 55.231 56.100 -0.282 0.000 1.022 113 R CB 0.601 30.493 30.300 -0.680 0.000 0.976 113 R HN 0.313 nan 8.270 nan 0.000 0.443 114 L N 1.122 122.361 121.223 0.027 0.000 2.409 114 L HA 0.378 4.718 4.340 0.000 0.000 0.272 114 L C -1.104 175.874 176.870 0.180 0.000 0.980 114 L CA -0.074 54.853 54.840 0.145 0.000 0.826 114 L CB 2.473 44.627 42.059 0.157 0.000 1.268 114 L HN 0.436 nan 8.230 nan 0.000 0.407 115 S N 3.577 119.393 115.700 0.193 0.000 2.552 115 S HA 0.777 5.247 4.470 0.000 0.000 0.314 115 S C -0.547 174.089 174.600 0.060 0.000 1.099 115 S CA -0.491 57.781 58.200 0.119 0.000 1.070 115 S CB 1.592 64.827 63.200 0.059 0.000 0.998 115 S HN 0.454 nan 8.310 nan 0.000 0.474 116 V N 3.183 123.143 119.914 0.075 0.000 2.966 116 V HA 0.465 4.585 4.120 0.000 0.000 0.317 116 V C 0.565 176.715 176.094 0.094 0.000 1.070 116 V CA -0.540 61.799 62.300 0.065 0.000 1.008 116 V CB 1.869 33.725 31.823 0.055 0.000 1.070 116 V HN 0.949 nan 8.190 nan 0.000 0.457 117 E N -0.120 120.176 120.200 0.159 0.000 2.536 117 E HA 0.202 4.552 4.350 0.000 0.000 0.220 117 E C -0.695 175.967 176.600 0.103 0.000 0.876 117 E CA 0.000 56.470 56.400 0.116 0.000 1.190 117 E CB 0.902 30.673 29.700 0.118 0.000 1.191 117 E HN 0.709 nan 8.360 nan 0.000 0.557 118 D N -0.619 119.862 120.400 0.135 0.000 2.661 118 D HA 0.213 4.853 4.640 0.000 0.000 0.228 118 D C -0.986 175.409 176.300 0.158 0.000 1.183 118 D CA -0.596 53.469 54.000 0.107 0.000 0.844 118 D CB 2.133 42.972 40.800 0.065 0.000 1.555 118 D HN -0.057 nan 8.370 nan 0.000 0.453 119 L N 2.232 123.545 121.223 0.150 0.000 2.808 119 L HA 0.324 4.665 4.340 0.000 0.000 0.246 119 L C 1.485 178.558 176.870 0.339 0.000 1.153 119 L CA 0.210 55.186 54.840 0.226 0.000 0.956 119 L CB -0.080 42.102 42.059 0.205 0.000 1.270 119 L HN 0.444 nan 8.230 nan 0.000 0.528 120 R N -2.862 117.782 120.500 0.239 0.000 2.397 120 R HA 0.267 4.607 4.340 0.000 0.000 0.241 120 R C 0.701 177.140 176.300 0.231 0.000 0.914 120 R CA -0.001 56.270 56.100 0.284 0.000 1.071 120 R CB -0.250 30.068 30.300 0.031 0.000 1.116 120 R HN 0.156 nan 8.270 nan 0.000 0.524 121 N N 1.383 120.185 118.700 0.170 0.000 2.446 121 N HA -0.033 4.707 4.740 0.000 0.000 0.179 121 N C 0.709 176.415 175.510 0.326 0.000 1.054 121 N CA 0.339 53.417 53.050 0.046 0.000 0.905 121 N CB 0.401 38.758 38.487 -0.217 0.000 0.973 121 N HN 0.065 nan 8.380 nan 0.000 0.448 122 V N 1.785 121.992 119.914 0.488 0.000 2.901 122 V HA 0.076 4.196 4.120 0.000 0.000 0.307 122 V C -0.299 175.996 176.094 0.335 0.000 1.084 122 V CA 0.741 63.344 62.300 0.505 0.000 1.184 122 V CB 0.550 32.573 31.823 0.333 0.000 0.941 122 V HN 0.241 nan 8.190 nan 0.000 0.493 123 T N 6.825 121.564 114.554 0.309 0.000 3.159 123 T HA 0.381 4.731 4.350 0.000 0.000 0.343 123 T C -2.925 171.540 174.700 -0.393 0.000 1.364 123 T CA -0.571 61.551 62.100 0.037 0.000 1.102 123 T CB 1.825 70.741 68.868 0.079 0.000 1.263 123 T HN 0.538 nan 8.240 nan 0.000 0.477 124 P HA 0.281 nan 4.420 nan 0.000 0.271 124 P C -2.513 174.497 177.300 -0.484 0.000 1.233 124 P CA -1.187 61.332 63.100 -0.969 0.000 0.789 124 P CB -0.097 31.350 31.700 -0.421 0.000 0.951 125 P HA 0.211 nan 4.420 nan 0.000 0.284 125 P C -0.950 176.358 177.300 0.013 0.000 1.258 125 P CA -0.291 62.823 63.100 0.024 0.000 0.824 125 P CB 0.897 32.647 31.700 0.084 0.000 1.038 126 K N 1.585 122.032 120.400 0.078 0.000 2.240 126 K HA 0.385 4.705 4.320 0.000 0.000 0.271 126 K C -0.367 176.282 176.600 0.083 0.000 1.018 126 K CA -0.680 55.639 56.287 0.053 0.000 0.874 126 K CB 1.562 34.093 32.500 0.052 0.000 1.098 126 K HN 0.359 nan 8.250 nan 0.000 0.458 127 V N 0.557 120.501 119.914 0.050 0.000 2.604 127 V HA 0.722 4.842 4.120 0.000 0.000 0.305 127 V C -0.666 175.454 176.094 0.043 0.000 1.043 127 V CA -0.388 61.947 62.300 0.057 0.000 0.888 127 V CB 1.836 33.666 31.823 0.012 0.000 0.995 127 V HN 0.789 nan 8.190 nan 0.000 0.429 128 S N 5.783 121.529 115.700 0.077 0.000 2.549 128 S HA 0.799 5.269 4.470 0.000 0.000 0.280 128 S C -1.152 173.488 174.600 0.066 0.000 1.109 128 S CA -0.768 57.443 58.200 0.018 0.000 0.905 128 S CB 1.741 64.908 63.200 -0.054 0.000 1.081 128 S HN 1.268 nan 8.310 nan 0.000 0.477 129 L N 2.506 123.725 121.223 -0.007 0.000 2.276 129 L HA 0.625 4.965 4.340 0.000 0.000 0.286 129 L C -1.645 175.233 176.870 0.014 0.000 1.024 129 L CA -0.702 54.194 54.840 0.092 0.000 0.826 129 L CB -0.041 42.076 42.059 0.096 0.000 1.211 129 L HN 0.705 nan 8.230 nan 0.000 0.422 130 F N 3.281 123.265 119.950 0.056 0.000 2.420 130 F HA 0.361 4.888 4.527 0.000 0.000 0.352 130 F C 0.955 176.741 175.800 -0.024 0.000 1.108 130 F CA -0.373 57.641 58.000 0.024 0.000 1.162 130 F CB 0.602 39.611 39.000 0.015 0.000 1.118 130 F HN 0.493 nan 8.300 nan 0.000 0.510 131 E N 4.450 124.696 120.200 0.076 0.000 2.345 131 E HA 0.245 4.595 4.350 0.000 0.000 0.259 131 E C -2.262 174.247 176.600 -0.152 0.000 1.117 131 E CA -1.908 54.448 56.400 -0.074 0.000 0.913 131 E CB 0.122 29.856 29.700 0.058 0.000 1.057 131 E HN 0.279 nan 8.360 nan 0.000 0.432 132 P HA -0.019 nan 4.420 nan 0.000 0.276 132 P C -0.450 176.754 177.300 -0.161 0.000 1.230 132 P CA -0.263 62.624 63.100 -0.355 0.000 0.776 132 P CB 0.954 32.254 31.700 -0.667 0.000 0.888 133 S N 2.553 118.204 115.700 -0.082 0.000 2.568 133 S HA 0.080 4.550 4.470 0.000 0.000 0.282 133 S C 1.080 175.685 174.600 0.008 0.000 1.338 133 S CA -0.214 57.979 58.200 -0.012 0.000 1.045 133 S CB 0.684 63.879 63.200 -0.008 0.000 0.873 133 S HN 0.382 nan 8.310 nan 0.000 0.516 134 K N 1.549 121.984 120.400 0.059 0.000 2.366 134 K HA 0.037 4.357 4.320 0.000 0.000 0.198 134 K C 2.284 178.925 176.600 0.069 0.000 1.044 134 K CA 0.833 57.178 56.287 0.098 0.000 0.973 134 K CB -0.430 32.137 32.500 0.112 0.000 0.767 134 K HN 0.755 nan 8.250 nan 0.000 0.475 135 A N 1.787 124.631 122.820 0.039 0.000 1.858 135 A HA -0.245 4.075 4.320 0.000 0.000 0.216 135 A C 2.076 179.671 177.584 0.019 0.000 1.190 135 A CA 1.693 53.747 52.037 0.027 0.000 0.617 135 A CB -0.501 18.509 19.000 0.015 0.000 0.827 135 A HN 0.395 nan 8.150 nan 0.000 0.443 136 E N -0.074 120.125 120.200 -0.002 0.000 2.033 136 E HA -0.230 4.120 4.350 0.000 0.000 0.199 136 E C 1.866 178.464 176.600 -0.004 0.000 1.011 136 E CA 1.825 58.212 56.400 -0.020 0.000 0.815 136 E CB -0.328 29.336 29.700 -0.059 0.000 0.755 136 E HN 0.634 nan 8.360 nan 0.000 0.451 137 I N 1.061 121.636 120.570 0.008 0.000 2.335 137 I HA -0.270 3.900 4.170 0.000 0.000 0.251 137 I C 2.542 178.726 176.117 0.110 0.000 1.129 137 I CA 0.945 62.279 61.300 0.058 0.000 1.402 137 I CB -0.373 37.710 38.000 0.137 0.000 1.069 137 I HN 0.221 nan 8.210 nan 0.000 0.424 138 A N 2.179 125.056 122.820 0.095 0.000 1.832 138 A HA -0.176 4.144 4.320 0.000 0.000 0.214 138 A C 2.069 179.691 177.584 0.063 0.000 1.200 138 A CA 1.901 53.991 52.037 0.089 0.000 0.610 138 A CB -0.782 18.258 19.000 0.067 0.000 0.842 138 A HN 0.586 nan 8.150 nan 0.000 0.444 139 N N -0.941 117.784 118.700 0.041 0.000 2.422 139 N HA 0.004 4.744 4.740 0.000 0.000 0.181 139 N C 0.876 176.399 175.510 0.022 0.000 1.080 139 N CA 0.649 53.716 53.050 0.029 0.000 0.893 139 N CB 0.099 38.597 38.487 0.020 0.000 0.973 139 N HN 0.476 nan 8.380 nan 0.000 0.456 140 K N 0.073 120.485 120.400 0.019 0.000 2.374 140 K HA 0.107 4.427 4.320 0.000 0.000 0.202 140 K C -0.277 176.331 176.600 0.012 0.000 1.040 140 K CA -0.075 56.216 56.287 0.008 0.000 1.085 140 K CB 0.581 33.076 32.500 -0.009 0.000 0.873 140 K HN -0.133 nan 8.250 nan 0.000 0.539 141 Q N 0.625 120.445 119.800 0.032 0.000 2.461 141 Q HA -0.209 4.131 4.340 0.000 0.000 0.264 141 Q C -1.038 174.971 176.000 0.015 0.000 1.085 141 Q CA 1.286 57.115 55.803 0.044 0.000 1.006 141 Q CB -1.692 27.074 28.738 0.048 0.000 1.437 141 Q HN 0.245 nan 8.270 nan 0.000 0.514 142 K N -0.843 119.549 120.400 -0.015 0.000 2.400 142 K HA 0.884 5.204 4.320 0.000 0.000 0.246 142 K C -0.998 175.538 176.600 -0.106 0.000 0.995 142 K CA -0.527 55.728 56.287 -0.053 0.000 0.840 142 K CB 2.087 34.550 32.500 -0.062 0.000 1.293 142 K HN 0.062 nan 8.250 nan 0.000 0.445 143 A N 1.098 123.817 122.820 -0.167 0.000 2.385 143 A HA 0.431 4.751 4.320 0.000 0.000 0.290 143 A C -1.022 176.362 177.584 -0.334 0.000 1.094 143 A CA -0.600 51.250 52.037 -0.311 0.000 0.729 143 A CB 1.199 19.923 19.000 -0.460 0.000 1.194 143 A HN 0.504 nan 8.150 nan 0.000 0.442 144 T N 3.859 118.226 114.554 -0.311 0.000 2.781 144 T HA 0.453 4.803 4.350 0.000 0.000 0.305 144 T C -0.137 174.375 174.700 -0.312 0.000 1.001 144 T CA 0.031 61.964 62.100 -0.278 0.000 0.950 144 T CB -0.278 68.481 68.868 -0.182 0.000 0.955 144 T HN 0.410 nan 8.240 nan 0.000 0.471 145 L N 3.532 124.529 121.223 -0.377 0.000 2.371 145 L HA 0.571 4.911 4.340 0.000 0.000 0.272 145 L C 0.126 176.971 176.870 -0.042 0.000 1.124 145 L CA -0.279 54.396 54.840 -0.275 0.000 0.816 145 L CB 1.238 43.097 42.059 -0.333 0.000 1.129 145 L HN 0.363 nan 8.230 nan 0.000 0.448 146 V N 3.499 123.503 119.914 0.150 0.000 2.483 146 V HA 0.425 4.545 4.120 0.000 0.000 0.297 146 V C -0.906 175.418 176.094 0.383 0.000 1.027 146 V CA -0.584 61.861 62.300 0.242 0.000 0.855 146 V CB 1.540 33.404 31.823 0.068 0.000 0.995 146 V HN 0.898 nan 8.190 nan 0.000 0.424 147 c N 8.077 126.939 118.600 0.437 0.000 2.330 147 c HA 0.820 5.390 4.570 0.000 0.000 0.344 147 c C -0.553 173.639 174.090 0.171 0.000 1.273 147 c CA -0.558 55.897 56.329 0.210 0.000 1.879 147 c CB 0.430 42.840 42.510 -0.167 0.000 2.376 147 c HN 0.935 nan 8.230 nan 0.000 0.534 148 L N 6.220 127.558 121.223 0.192 0.000 2.385 148 L HA 0.809 5.149 4.340 0.000 0.000 0.273 148 L C -0.293 176.688 176.870 0.184 0.000 0.990 148 L CA -0.225 54.719 54.840 0.174 0.000 0.821 148 L CB 1.559 43.717 42.059 0.163 0.000 1.279 148 L HN 0.827 nan 8.230 nan 0.000 0.412 149 A N 5.787 128.734 122.820 0.212 0.000 2.304 149 A HA 0.897 5.217 4.320 0.000 0.000 0.314 149 A C -0.514 177.295 177.584 0.376 0.000 1.187 149 A CA -0.695 51.509 52.037 0.279 0.000 0.810 149 A CB 0.726 19.888 19.000 0.269 0.000 1.183 149 A HN 0.692 nan 8.150 nan 0.000 0.487 150 R N 0.806 121.464 120.500 0.264 0.000 2.888 150 R HA 0.701 5.041 4.340 0.000 0.000 0.266 150 R C 0.820 177.173 176.300 0.088 0.000 1.020 150 R CA -0.096 56.080 56.100 0.127 0.000 0.963 150 R CB 1.805 32.156 30.300 0.085 0.000 1.197 150 R HN 1.671 nan 8.270 nan 0.000 0.481 151 G N 0.915 109.677 108.800 -0.064 0.000 2.205 151 G HA2 -0.289 3.671 3.960 0.000 0.000 0.261 151 G HA3 -0.289 3.671 3.960 0.000 0.000 0.261 151 G C 0.029 174.925 174.900 -0.008 0.000 0.980 151 G CA 0.670 45.749 45.100 -0.035 0.000 0.632 151 G HN 0.553 nan 8.290 nan 0.000 0.533 152 F N -0.327 119.671 119.950 0.081 0.000 2.389 152 F HA 0.793 5.320 4.527 0.000 0.000 0.337 152 F C 0.942 176.969 175.800 0.379 0.000 1.112 152 F CA -1.467 56.565 58.000 0.054 0.000 1.192 152 F CB 0.471 39.462 39.000 -0.016 0.000 1.185 152 F HN -0.028 nan 8.300 nan 0.000 0.552 153 F N 3.002 123.196 119.950 0.407 0.000 2.464 153 F HA 0.445 4.972 4.527 0.000 0.000 0.223 153 F C -2.032 174.067 175.800 0.498 0.000 1.089 153 F CA -0.918 57.354 58.000 0.454 0.000 0.972 153 F CB -1.104 38.113 39.000 0.361 0.000 1.155 153 F HN 0.276 nan 8.300 nan 0.000 0.665 154 P HA -0.051 nan 4.420 nan 0.000 0.253 154 P C -0.765 176.488 177.300 -0.078 0.000 1.159 154 P CA 0.400 63.166 63.100 -0.556 0.000 0.779 154 P CB -0.305 31.041 31.700 -0.589 0.000 0.745 155 D N 2.195 122.489 120.400 -0.176 0.000 2.924 155 D HA -0.124 4.516 4.640 0.000 0.000 0.239 155 D C -0.262 176.115 176.300 0.129 0.000 1.198 155 D CA 0.039 54.008 54.000 -0.051 0.000 0.958 155 D CB -1.244 39.184 40.800 -0.621 0.000 1.169 155 D HN 0.549 nan 8.370 nan 0.000 0.438 156 H N 0.013 119.012 119.070 -0.118 0.000 2.638 156 H HA 0.362 4.918 4.556 0.000 0.000 0.242 156 H C 0.017 175.315 175.328 -0.050 0.000 1.610 156 H CA -0.983 55.001 56.048 -0.106 0.000 1.275 156 H CB 0.569 30.243 29.762 -0.146 0.000 1.583 156 H HN 0.137 nan 8.280 nan 0.000 0.556 157 V N -0.187 119.735 119.914 0.014 0.000 2.914 157 V HA 0.558 4.678 4.120 0.000 0.000 0.314 157 V C -0.460 175.616 176.094 -0.030 0.000 1.084 157 V CA -1.120 61.134 62.300 -0.076 0.000 0.963 157 V CB 2.890 34.495 31.823 -0.364 0.000 1.025 157 V HN 0.442 nan 8.190 nan 0.000 0.432 158 E N 2.583 122.767 120.200 -0.027 0.000 2.241 158 E HA 0.561 4.912 4.350 0.000 0.000 0.263 158 E C -1.509 175.086 176.600 -0.008 0.000 0.882 158 E CA -0.601 55.806 56.400 0.011 0.000 0.769 158 E CB 2.149 31.887 29.700 0.063 0.000 1.185 158 E HN 0.717 nan 8.360 nan 0.000 0.415 159 L N 3.336 124.558 121.223 -0.003 0.000 2.275 159 L HA 0.602 4.942 4.340 0.000 0.000 0.288 159 L C -0.657 176.211 176.870 -0.003 0.000 1.046 159 L CA -0.152 54.667 54.840 -0.034 0.000 0.805 159 L CB 0.656 42.695 42.059 -0.034 0.000 1.193 159 L HN 0.617 nan 8.230 nan 0.000 0.426 160 S N 3.271 118.955 115.700 -0.026 0.000 2.632 160 S HA 0.742 5.212 4.470 0.000 0.000 0.289 160 S C -1.383 173.174 174.600 -0.072 0.000 1.115 160 S CA -0.762 57.454 58.200 0.026 0.000 0.889 160 S CB 1.169 64.469 63.200 0.167 0.000 1.116 160 S HN 0.555 nan 8.310 nan 0.000 0.486 161 W N 0.264 121.520 121.300 -0.074 0.000 2.632 161 W HA 0.673 5.333 4.660 0.000 0.000 0.328 161 W C -1.716 174.670 176.519 -0.222 0.000 1.044 161 W CA -0.283 57.056 57.345 -0.010 0.000 1.225 161 W CB 1.606 31.040 29.460 -0.043 0.000 1.396 161 W HN 0.680 nan 8.180 nan 0.000 0.499 162 W N 3.285 124.733 121.300 0.247 0.000 2.554 162 W HA 0.611 5.271 4.660 0.000 0.000 0.324 162 W C -1.226 175.380 176.519 0.145 0.000 1.018 162 W CA -0.948 56.481 57.345 0.141 0.000 1.243 162 W CB 1.144 30.659 29.460 0.092 0.000 1.345 162 W HN -0.161 nan 8.180 nan 0.000 0.441 163 V N 4.741 124.788 119.914 0.221 0.000 2.384 163 V HA 0.244 4.364 4.120 0.000 0.000 0.287 163 V C -0.098 176.044 176.094 0.080 0.000 1.020 163 V CA -1.157 61.188 62.300 0.074 0.000 0.850 163 V CB 1.270 33.102 31.823 0.015 0.000 0.987 163 V HN 0.652 nan 8.190 nan 0.000 0.436 164 N N 4.446 123.170 118.700 0.040 0.000 2.705 164 N HA -0.215 4.525 4.740 0.000 0.000 0.255 164 N C 1.253 176.815 175.510 0.087 0.000 1.008 164 N CA 1.491 54.558 53.050 0.028 0.000 0.742 164 N CB -1.100 37.385 38.487 -0.002 0.000 0.906 164 N HN 1.449 nan 8.380 nan 0.000 0.541 165 G N -2.133 106.759 108.800 0.155 0.000 2.257 165 G HA2 -0.403 3.557 3.960 0.000 0.000 0.267 165 G HA3 -0.403 3.557 3.960 0.000 0.000 0.267 165 G C 0.194 175.331 174.900 0.394 0.000 0.984 165 G CA 1.233 46.458 45.100 0.208 0.000 0.626 165 G HN 0.516 nan 8.290 nan 0.000 0.540 166 K N 0.877 121.446 120.400 0.283 0.000 2.221 166 K HA 0.584 4.904 4.320 0.000 0.000 0.258 166 K C 0.110 176.616 176.600 -0.156 0.000 0.944 166 K CA -0.682 55.691 56.287 0.143 0.000 0.823 166 K CB 1.541 34.068 32.500 0.044 0.000 1.113 166 K HN 0.336 nan 8.250 nan 0.000 0.431 167 E N 1.544 121.328 120.200 -0.694 0.000 2.414 167 E HA 0.081 4.431 4.350 0.000 0.000 0.263 167 E C -0.920 175.298 176.600 -0.637 0.000 1.000 167 E CA -0.085 55.648 56.400 -1.113 0.000 0.914 167 E CB 0.804 29.713 29.700 -1.319 0.000 0.948 167 E HN 0.261 nan 8.360 nan 0.000 0.444 168 V N 5.210 124.788 119.914 -0.560 0.000 2.667 168 V HA 0.248 4.368 4.120 0.000 0.000 0.308 168 V C -0.188 175.581 176.094 -0.542 0.000 1.048 168 V CA -0.227 61.831 62.300 -0.405 0.000 0.928 168 V CB 1.712 33.411 31.823 -0.206 0.000 1.004 168 V HN 0.848 nan 8.190 nan 0.000 0.444 169 H N 1.948 120.959 119.070 -0.099 0.000 2.545 169 H HA 0.229 4.785 4.556 0.000 0.000 0.251 169 H C 1.252 176.528 175.328 -0.086 0.000 0.934 169 H CA 0.832 56.836 56.048 -0.073 0.000 1.116 169 H CB 0.302 30.025 29.762 -0.065 0.000 1.439 169 H HN 0.608 nan 8.280 nan 0.000 0.445 170 S N 0.387 116.096 115.700 0.015 0.000 2.537 170 S HA 0.272 4.742 4.470 0.000 0.000 0.286 170 S C 1.361 175.891 174.600 -0.116 0.000 1.299 170 S CA 0.961 59.132 58.200 -0.047 0.000 1.067 170 S CB 0.148 63.312 63.200 -0.062 0.000 0.864 170 S HN 0.790 nan 8.310 nan 0.000 0.494 171 G N 2.489 111.219 108.800 -0.117 0.000 2.143 171 G HA2 -0.194 3.766 3.960 0.000 0.000 0.249 171 G HA3 -0.194 3.766 3.960 0.000 0.000 0.249 171 G C -0.067 174.700 174.900 -0.221 0.000 0.981 171 G CA 0.110 45.108 45.100 -0.171 0.000 0.665 171 G HN 1.171 nan 8.290 nan 0.000 0.528 172 V N 0.311 120.132 119.914 -0.155 0.000 2.495 172 V HA 0.823 4.943 4.120 0.000 0.000 0.298 172 V C 0.152 176.238 176.094 -0.014 0.000 1.031 172 V CA 0.028 62.246 62.300 -0.136 0.000 0.871 172 V CB 1.953 33.745 31.823 -0.052 0.000 0.988 172 V HN 0.724 nan 8.190 nan 0.000 0.432 173 S N 3.136 118.851 115.700 0.025 0.000 2.776 173 S HA 0.604 5.074 4.470 0.000 0.000 0.284 173 S C -0.613 174.063 174.600 0.127 0.000 1.160 173 S CA -0.343 57.893 58.200 0.060 0.000 1.051 173 S CB 1.349 64.562 63.200 0.023 0.000 1.037 173 S HN 0.769 nan 8.310 nan 0.000 0.485 174 T N 4.113 118.752 114.554 0.140 0.000 2.807 174 T HA 0.371 4.721 4.350 0.000 0.000 0.279 174 T C -0.895 173.885 174.700 0.134 0.000 0.993 174 T CA -0.672 61.527 62.100 0.165 0.000 0.970 174 T CB 0.995 69.966 68.868 0.171 0.000 0.950 174 T HN 0.610 nan 8.240 nan 0.000 0.441 175 D N 4.619 125.116 120.400 0.161 0.000 2.629 175 D HA -0.022 4.618 4.640 0.000 0.000 0.228 175 D C -1.005 175.356 176.300 0.102 0.000 1.127 175 D CA -0.973 53.132 54.000 0.174 0.000 0.855 175 D CB 0.883 41.859 40.800 0.292 0.000 1.180 175 D HN 0.281 nan 8.370 nan 0.000 0.484 176 P HA -0.123 nan 4.420 nan 0.000 0.213 176 P C 0.524 177.816 177.300 -0.014 0.000 1.169 176 P CA 0.988 64.099 63.100 0.019 0.000 0.885 176 P CB 0.461 32.163 31.700 0.004 0.000 0.779 177 Q N 0.104 119.854 119.800 -0.083 0.000 2.214 177 Q HA 0.561 4.901 4.340 0.000 0.000 0.251 177 Q C -0.814 175.087 176.000 -0.165 0.000 0.936 177 Q CA -0.779 54.951 55.803 -0.122 0.000 0.894 177 Q CB 1.068 29.706 28.738 -0.167 0.000 1.252 177 Q HN 0.164 nan 8.270 nan 0.000 0.448 178 A N 2.797 125.609 122.820 -0.014 0.000 2.371 178 A HA 0.474 4.794 4.320 0.000 0.000 0.257 178 A C -1.100 176.568 177.584 0.139 0.000 1.089 178 A CA -0.157 51.991 52.037 0.184 0.000 0.794 178 A CB 0.107 19.323 19.000 0.359 0.000 1.029 178 A HN 0.727 nan 8.150 nan 0.000 0.488 179 Y N 0.143 120.637 120.300 0.324 0.000 2.458 179 Y HA 0.527 5.077 4.550 0.000 0.000 0.322 179 Y C 0.633 176.598 175.900 0.109 0.000 1.259 179 Y CA -0.236 57.982 58.100 0.196 0.000 1.302 179 Y CB 1.312 39.831 38.460 0.098 0.000 1.314 179 Y HN 0.611 nan 8.280 nan 0.000 0.509 180 K N 1.103 121.549 120.400 0.076 0.000 2.450 180 K HA 0.243 4.563 4.320 0.000 0.000 0.257 180 K C -0.339 176.169 176.600 -0.153 0.000 0.953 180 K CA -0.231 55.880 56.287 -0.293 0.000 0.844 180 K CB 0.939 33.192 32.500 -0.412 0.000 1.103 180 K HN 0.778 nan 8.250 nan 0.000 0.429 181 E N 1.027 121.126 120.200 -0.168 0.000 2.022 181 E HA -0.063 4.287 4.350 0.000 0.000 0.193 181 E C 0.674 177.201 176.600 -0.122 0.000 0.969 181 E CA 0.393 56.728 56.400 -0.109 0.000 0.834 181 E CB -0.084 29.562 29.700 -0.089 0.000 0.798 181 E HN 0.598 nan 8.360 nan 0.000 0.467 190 Y N 2.245 122.309 120.300 -0.393 0.000 2.487 190 Y HA 0.737 5.287 4.550 0.000 0.000 0.337 190 Y C 0.689 176.065 175.900 -0.874 0.000 1.076 190 Y CA -0.474 57.306 58.100 -0.534 0.000 1.115 190 Y CB 1.778 39.988 38.460 -0.417 0.000 1.235 190 Y HN 0.966 nan 8.280 nan 0.000 0.468 191 C N 2.517 121.775 119.300 -0.069 0.000 2.802 191 C HA 0.943 5.403 4.460 0.000 0.000 0.307 191 C C -1.394 173.870 174.990 0.456 0.000 1.222 191 C CA -1.127 57.976 59.018 0.141 0.000 1.580 191 C CB 0.820 28.615 27.740 0.091 0.000 2.119 191 C HN 0.886 nan 8.230 nan 0.000 0.479 192 L N 2.924 124.435 121.223 0.479 0.000 2.513 192 L HA 0.790 5.130 4.340 0.000 0.000 0.261 192 L C -0.156 176.877 176.870 0.273 0.000 0.945 192 L CA 0.352 55.442 54.840 0.417 0.000 0.848 192 L CB 2.262 44.561 42.059 0.399 0.000 1.334 192 L HN 1.272 nan 8.230 nan 0.000 0.407 193 S N 2.333 118.169 115.700 0.227 0.000 2.634 193 S HA 0.964 5.434 4.470 0.000 0.000 0.296 193 S C -0.856 173.855 174.600 0.185 0.000 1.104 193 S CA -0.347 57.951 58.200 0.164 0.000 0.920 193 S CB 1.913 65.171 63.200 0.096 0.000 1.111 193 S HN 0.940 nan 8.310 nan 0.000 0.493 194 S N -0.186 115.647 115.700 0.222 0.000 2.550 194 S HA 0.667 5.137 4.470 0.000 0.000 0.270 194 S C -1.521 173.320 174.600 0.402 0.000 1.145 194 S CA -0.836 57.563 58.200 0.332 0.000 0.852 194 S CB 1.410 64.886 63.200 0.460 0.000 1.119 194 S HN 0.850 nan 8.310 nan 0.000 0.465 195 R N 0.900 121.553 120.500 0.254 0.000 2.778 195 R HA 0.794 5.134 4.340 0.000 0.000 0.277 195 R C -1.532 174.582 176.300 -0.310 0.000 0.977 195 R CA -0.841 55.274 56.100 0.025 0.000 0.950 195 R CB 1.741 32.015 30.300 -0.042 0.000 1.165 195 R HN 0.442 nan 8.270 nan 0.000 0.474 196 L N 1.488 122.348 121.223 -0.606 0.000 2.555 196 L HA 0.425 4.765 4.340 0.000 0.000 0.264 196 L C -1.304 175.242 176.870 -0.540 0.000 0.972 196 L CA -0.253 54.048 54.840 -0.897 0.000 0.876 196 L CB 1.482 42.446 42.059 -1.825 0.000 1.216 196 L HN 0.575 nan 8.230 nan 0.000 0.415 197 R N 4.357 124.635 120.500 -0.370 0.000 2.460 197 R HA 0.912 5.252 4.340 0.000 0.000 0.303 197 R C -1.242 174.920 176.300 -0.230 0.000 0.968 197 R CA -0.448 55.490 56.100 -0.270 0.000 0.889 197 R CB 1.595 31.777 30.300 -0.197 0.000 1.123 197 R HN 0.599 nan 8.270 nan 0.000 0.455 198 V N 0.136 119.940 119.914 -0.182 0.000 3.182 198 V HA 0.601 4.721 4.120 0.000 0.000 0.308 198 V C -0.033 176.035 176.094 -0.043 0.000 1.240 198 V CA -0.921 61.302 62.300 -0.129 0.000 1.063 198 V CB 1.474 33.251 31.823 -0.077 0.000 1.076 198 V HN 0.952 nan 8.190 nan 0.000 0.446 199 S N 0.817 116.531 115.700 0.024 0.000 2.612 199 S HA 0.536 5.006 4.470 0.000 0.000 0.253 199 S C 1.269 175.923 174.600 0.090 0.000 1.346 199 S CA 0.215 58.452 58.200 0.061 0.000 0.976 199 S CB 0.783 64.044 63.200 0.103 0.000 0.949 199 S HN 1.987 nan 8.310 nan 0.000 0.584 200 A N 0.480 123.328 122.820 0.046 0.000 1.935 200 A HA 0.093 4.413 4.320 0.000 0.000 0.214 200 A C 2.251 179.782 177.584 -0.088 0.000 1.178 200 A CA 1.375 53.370 52.037 -0.070 0.000 0.640 200 A CB -1.661 17.341 19.000 0.004 0.000 0.825 200 A HN 0.839 nan 8.150 nan 0.000 0.447 201 T N -0.584 114.029 114.554 0.098 0.000 2.652 201 T HA -0.163 4.187 4.350 0.000 0.000 0.267 201 T C 1.611 176.411 174.700 0.168 0.000 1.039 201 T CA 1.726 63.914 62.100 0.148 0.000 1.153 201 T CB -0.440 68.517 68.868 0.149 0.000 0.863 201 T HN 0.437 nan 8.240 nan 0.000 0.428 202 F N 0.554 120.567 119.950 0.105 0.000 2.202 202 F HA -0.074 4.453 4.527 0.000 0.000 0.301 202 F C 2.145 178.120 175.800 0.292 0.000 1.082 202 F CA 1.110 59.209 58.000 0.165 0.000 1.313 202 F CB -0.165 38.933 39.000 0.164 0.000 1.024 202 F HN 0.345 nan 8.300 nan 0.000 0.495 203 W N 0.557 121.987 121.300 0.218 0.000 2.452 203 W HA -0.169 4.491 4.660 0.000 0.000 0.313 203 W C 2.043 178.618 176.519 0.093 0.000 1.176 203 W CA 1.843 59.263 57.345 0.124 0.000 1.350 203 W CB -1.066 28.316 29.460 -0.130 0.000 1.148 203 W HN 0.081 nan 8.180 nan 0.000 0.498 204 H N 0.448 119.460 119.070 -0.097 0.000 2.541 204 H HA -0.143 4.413 4.556 0.000 0.000 0.289 204 H C 0.700 175.913 175.328 -0.191 0.000 1.054 204 H CA 0.659 56.556 56.048 -0.252 0.000 1.250 204 H CB -0.372 29.369 29.762 -0.035 0.000 1.369 204 H HN -0.092 nan 8.280 nan 0.000 0.578 205 N N 2.334 121.013 118.700 -0.035 0.000 2.406 205 N HA -0.027 4.713 4.740 0.000 0.000 0.269 205 N C -1.734 173.744 175.510 -0.053 0.000 1.210 205 N CA -1.928 51.085 53.050 -0.062 0.000 0.966 205 N CB 0.667 39.068 38.487 -0.144 0.000 1.293 205 N HN 0.194 nan 8.380 nan 0.000 0.491 206 P HA -0.106 nan 4.420 nan 0.000 0.236 206 P C 0.892 178.325 177.300 0.222 0.000 1.172 206 P CA 0.513 63.666 63.100 0.088 0.000 0.759 206 P CB 0.438 32.137 31.700 -0.002 0.000 0.843 207 R N 0.247 120.805 120.500 0.097 0.000 2.193 207 R HA 0.066 4.406 4.340 0.000 0.000 0.213 207 R C 0.481 176.837 176.300 0.093 0.000 1.055 207 R CA 0.415 56.581 56.100 0.111 0.000 0.995 207 R CB -0.514 29.783 30.300 -0.004 0.000 0.893 207 R HN 0.095 nan 8.270 nan 0.000 0.459 208 N N 0.757 119.413 118.700 -0.073 0.000 2.499 208 N HA 0.019 4.759 4.740 0.000 0.000 0.281 208 N C -1.127 174.091 175.510 -0.486 0.000 1.098 208 N CA -0.080 52.757 53.050 -0.356 0.000 0.979 208 N CB 0.922 38.994 38.487 -0.692 0.000 1.121 208 N HN 0.229 nan 8.380 nan 0.000 0.466 209 H N 2.305 120.885 119.070 -0.816 0.000 2.469 209 H HA 0.427 4.983 4.556 0.000 0.000 0.342 209 H C -1.249 173.664 175.328 -0.692 0.000 1.115 209 H CA -0.396 55.028 56.048 -1.041 0.000 1.204 209 H CB 0.639 29.713 29.762 -1.146 0.000 1.492 209 H HN 0.294 nan 8.280 nan 0.000 0.499 210 F N 3.047 122.558 119.950 -0.731 0.000 2.563 210 F HA 0.529 5.057 4.527 0.000 0.000 0.316 210 F C 0.219 175.803 175.800 -0.359 0.000 1.076 210 F CA -0.883 56.975 58.000 -0.237 0.000 0.921 210 F CB 1.859 40.919 39.000 0.100 0.000 1.209 210 F HN 0.408 nan 8.300 nan 0.000 0.462 211 R N 1.370 121.996 120.500 0.211 0.000 2.548 211 R HA 0.617 4.957 4.340 0.000 0.000 0.280 211 R C -1.983 174.411 176.300 0.157 0.000 1.061 211 R CA -0.472 55.713 56.100 0.142 0.000 0.915 211 R CB 1.770 32.171 30.300 0.170 0.000 1.210 211 R HN 0.937 nan 8.270 nan 0.000 0.442 212 c N 3.878 122.414 118.600 -0.107 0.000 2.319 212 c HA 0.521 5.091 4.570 0.000 0.000 0.335 212 c C -0.426 173.539 174.090 -0.208 0.000 1.274 212 c CA -0.164 55.889 56.329 -0.459 0.000 1.806 212 c CB 1.131 43.212 42.510 -0.716 0.000 2.329 212 c HN 0.915 nan 8.230 nan 0.000 0.524 213 Q N 3.892 123.603 119.800 -0.148 0.000 2.365 213 Q HA 0.734 5.074 4.340 0.000 0.000 0.269 213 Q C -1.765 174.186 176.000 -0.081 0.000 1.061 213 Q CA -0.550 55.210 55.803 -0.072 0.000 0.816 213 Q CB 2.091 30.834 28.738 0.008 0.000 1.325 213 Q HN 0.668 nan 8.270 nan 0.000 0.446 214 V N 3.932 123.800 119.914 -0.076 0.000 2.443 214 V HA 0.189 4.309 4.120 0.000 0.000 0.272 214 V C -0.593 175.459 176.094 -0.071 0.000 1.002 214 V CA -0.656 61.595 62.300 -0.082 0.000 0.840 214 V CB 1.272 33.035 31.823 -0.100 0.000 1.042 214 V HN 0.805 nan 8.190 nan 0.000 0.446 215 Q N 3.522 123.278 119.800 -0.072 0.000 2.281 215 Q HA 0.296 4.636 4.340 0.000 0.000 0.267 215 Q C -1.069 174.835 176.000 -0.159 0.000 1.053 215 Q CA -0.178 55.549 55.803 -0.127 0.000 0.905 215 Q CB 0.643 29.285 28.738 -0.160 0.000 1.195 215 Q HN 0.628 nan 8.270 nan 0.000 0.398 216 F N 5.398 125.170 119.950 -0.295 0.000 2.404 216 F HA 0.290 4.817 4.527 0.000 0.000 0.354 216 F C -0.867 174.763 175.800 -0.283 0.000 1.122 216 F CA -0.695 57.149 58.000 -0.259 0.000 1.080 216 F CB 0.804 39.705 39.000 -0.165 0.000 1.131 216 F HN 0.545 nan 8.300 nan 0.000 0.471 217 H N 5.529 124.157 119.070 -0.738 0.000 2.640 217 H HA 0.464 5.020 4.556 0.000 0.000 0.297 217 H C 0.310 174.994 175.328 -1.073 0.000 1.073 217 H CA 0.106 55.765 56.048 -0.648 0.000 1.305 217 H CB 0.991 30.583 29.762 -0.283 0.000 1.404 217 H HN 0.921 nan 8.280 nan 0.000 0.459 218 G N 2.129 110.506 108.800 -0.706 0.000 3.253 218 G HA2 0.244 4.204 3.960 0.000 0.000 0.175 218 G HA3 0.244 4.204 3.960 0.000 0.000 0.175 218 G C -0.633 174.136 174.900 -0.218 0.000 1.098 218 G CA -0.753 44.029 45.100 -0.531 0.000 0.790 218 G HN 0.403 nan 8.290 nan 0.000 0.648 219 L N 1.845 122.994 121.223 -0.123 0.000 2.578 219 L HA 0.219 4.559 4.340 0.000 0.000 0.279 219 L C 0.905 177.738 176.870 -0.062 0.000 1.227 219 L CA 0.336 55.129 54.840 -0.078 0.000 0.900 219 L CB 0.578 42.577 42.059 -0.100 0.000 1.144 219 L HN 0.357 nan 8.230 nan 0.000 0.496 220 S N 3.419 119.098 115.700 -0.035 0.000 2.592 220 S HA 0.092 4.562 4.470 0.000 0.000 0.271 220 S C 1.167 175.762 174.600 -0.008 0.000 1.326 220 S CA -0.559 57.628 58.200 -0.022 0.000 1.024 220 S CB 0.931 64.122 63.200 -0.014 0.000 0.921 220 S HN 0.693 nan 8.310 nan 0.000 0.527 221 E N 1.970 122.166 120.200 -0.006 0.000 2.153 221 E HA -0.208 4.142 4.350 0.000 0.000 0.194 221 E C 0.360 176.969 176.600 0.015 0.000 0.988 221 E CA 1.126 57.528 56.400 0.003 0.000 0.811 221 E CB -0.230 29.471 29.700 0.001 0.000 0.746 221 E HN 0.624 nan 8.360 nan 0.000 0.466 222 E N 1.357 121.564 120.200 0.012 0.000 2.416 222 E HA 0.073 4.423 4.350 0.000 0.000 0.189 222 E C -0.423 176.193 176.600 0.026 0.000 1.091 222 E CA 0.141 56.551 56.400 0.017 0.000 0.889 222 E CB 0.058 29.762 29.700 0.008 0.000 1.015 222 E HN 0.268 nan 8.360 nan 0.000 0.479 223 D N 0.887 121.310 120.400 0.038 0.000 2.181 223 D HA 0.233 4.873 4.640 0.000 0.000 0.248 223 D C 0.085 176.446 176.300 0.101 0.000 1.020 223 D CA -0.314 53.723 54.000 0.062 0.000 0.891 223 D CB 1.507 42.345 40.800 0.063 0.000 1.187 223 D HN -0.194 nan 8.370 nan 0.000 0.443 224 K N 0.893 121.367 120.400 0.123 0.000 2.110 224 K HA 0.363 4.683 4.320 0.000 0.000 0.263 224 K C -0.459 176.311 176.600 0.283 0.000 0.975 224 K CA -0.782 55.597 56.287 0.153 0.000 0.895 224 K CB 2.275 34.828 32.500 0.089 0.000 1.060 224 K HN 0.420 nan 8.250 nan 0.000 0.448 225 W N 3.885 125.194 121.300 0.015 0.000 2.785 225 W HA 0.267 4.927 4.660 0.000 0.000 0.333 225 W C -2.234 174.294 176.519 0.014 0.000 1.062 225 W CA -1.850 55.507 57.345 0.019 0.000 1.233 225 W CB 1.368 30.843 29.460 0.024 0.000 1.413 225 W HN 0.517 nan 8.180 nan 0.000 0.489 226 P HA 0.018 nan 4.420 nan 0.000 0.295 226 P C -1.299 175.784 177.300 -0.362 0.000 1.300 226 P CA 0.527 63.328 63.100 -0.498 0.000 0.801 226 P CB 0.440 31.781 31.700 -0.597 0.000 1.420 227 E N -2.482 117.575 120.200 -0.239 0.000 2.372 227 E HA 0.454 4.804 4.350 0.000 0.000 0.279 227 E C -0.163 176.425 176.600 -0.020 0.000 0.946 227 E CA -0.012 56.350 56.400 -0.063 0.000 0.769 227 E CB 1.216 30.903 29.700 -0.021 0.000 1.230 227 E HN 0.606 nan 8.360 nan 0.000 0.442 228 G N 2.160 110.993 108.800 0.055 0.000 2.938 228 G HA2 -0.257 3.703 3.960 0.000 0.000 0.234 228 G HA3 -0.257 3.703 3.960 0.000 0.000 0.234 228 G C 0.048 175.036 174.900 0.147 0.000 1.707 228 G CA -0.182 44.958 45.100 0.067 0.000 1.299 228 G HN 0.838 nan 8.290 nan 0.000 0.515 229 S N 4.448 120.251 115.700 0.172 0.000 2.643 229 S HA 0.339 4.809 4.470 0.000 0.000 0.310 229 S C -1.168 173.682 174.600 0.417 0.000 1.253 229 S CA 0.539 58.908 58.200 0.283 0.000 1.047 229 S CB 0.256 63.663 63.200 0.345 0.000 0.767 229 S HN 0.606 nan 8.310 nan 0.000 0.498 230 P HA 0.062 nan 4.420 nan 0.000 0.269 230 P C -0.818 176.395 177.300 -0.145 0.000 1.217 230 P CA -0.150 62.996 63.100 0.077 0.000 0.783 230 P CB 0.357 32.066 31.700 0.014 0.000 0.898 231 K N 2.743 122.957 120.400 -0.309 0.000 2.285 231 K HA 0.211 4.531 4.320 0.000 0.000 0.286 231 K C -1.765 174.515 176.600 -0.532 0.000 1.072 231 K CA -2.063 53.784 56.287 -0.734 0.000 0.913 231 K CB 0.190 32.487 32.500 -0.339 0.000 1.067 231 K HN 0.284 nan 8.250 nan 0.000 0.479 232 P HA -0.060 nan 4.420 nan 0.000 0.237 232 P C -0.184 177.065 177.300 -0.085 0.000 1.701 232 P CA -0.019 62.920 63.100 -0.269 0.000 0.955 232 P CB -0.008 31.531 31.700 -0.268 0.000 1.937 233 V N 1.556 121.413 119.914 -0.094 0.000 2.904 233 V HA 0.215 4.335 4.120 0.000 0.000 0.305 233 V C 0.575 176.675 176.094 0.010 0.000 1.067 233 V CA -0.073 62.193 62.300 -0.057 0.000 1.044 233 V CB 1.041 32.825 31.823 -0.066 0.000 1.050 233 V HN 0.213 nan 8.190 nan 0.000 0.475 234 T N 5.868 120.390 114.554 -0.053 0.000 2.939 234 T HA 0.298 4.648 4.350 0.000 0.000 0.319 234 T C -0.245 174.440 174.700 -0.024 0.000 1.082 234 T CA 0.736 62.785 62.100 -0.085 0.000 1.133 234 T CB -0.043 68.766 68.868 -0.098 0.000 1.019 234 T HN 0.968 nan 8.240 nan 0.000 0.548 235 Q N 1.180 120.970 119.800 -0.015 0.000 2.791 235 Q HA 0.302 4.642 4.340 0.000 0.000 0.280 235 Q C -1.977 174.008 176.000 -0.024 0.000 0.928 235 Q CA -1.169 54.626 55.803 -0.013 0.000 0.819 235 Q CB 0.932 29.680 28.738 0.017 0.000 1.552 235 Q HN 0.382 nan 8.270 nan 0.000 0.410 236 N N 1.268 119.939 118.700 -0.050 0.000 2.430 236 N HA 0.546 5.286 4.740 0.000 0.000 0.292 236 N C -0.935 174.542 175.510 -0.055 0.000 1.051 236 N CA -0.283 52.730 53.050 -0.062 0.000 0.917 236 N CB 1.174 39.607 38.487 -0.089 0.000 1.164 236 N HN 0.483 nan 8.380 nan 0.000 0.484 237 I N 1.145 121.683 120.570 -0.053 0.000 2.465 237 I HA 0.367 4.537 4.170 0.000 0.000 0.291 237 I C 0.144 176.226 176.117 -0.058 0.000 1.014 237 I CA -0.396 60.874 61.300 -0.050 0.000 1.093 237 I CB 1.300 39.273 38.000 -0.045 0.000 1.267 237 I HN 0.278 nan 8.210 nan 0.000 0.431 238 S N 3.615 119.284 115.700 -0.052 0.000 2.671 238 S HA 0.955 5.425 4.470 0.000 0.000 0.299 238 S C -0.629 173.954 174.600 -0.027 0.000 1.116 238 S CA -0.694 57.473 58.200 -0.055 0.000 0.912 238 S CB 2.710 65.869 63.200 -0.068 0.000 1.130 238 S HN 0.771 nan 8.310 nan 0.000 0.501 239 A N 1.288 124.093 122.820 -0.024 0.000 2.520 239 A HA 0.763 5.084 4.320 0.000 0.000 0.298 239 A C -1.143 176.457 177.584 0.025 0.000 1.051 239 A CA -0.822 51.218 52.037 0.005 0.000 0.690 239 A CB 1.300 20.298 19.000 -0.003 0.000 1.281 239 A HN 0.835 nan 8.150 nan 0.000 0.402 240 E N 0.636 120.873 120.200 0.062 0.000 2.392 240 E HA 0.858 5.209 4.350 0.000 0.000 0.269 240 E C -0.615 176.052 176.600 0.112 0.000 0.924 240 E CA -1.016 55.415 56.400 0.051 0.000 0.784 240 E CB 2.297 32.045 29.700 0.079 0.000 1.292 240 E HN 1.358 nan 8.360 nan 0.000 0.447 241 A N 1.258 124.144 122.820 0.110 0.000 2.549 241 A HA 0.526 4.846 4.320 0.000 0.000 0.297 241 A C -1.993 175.762 177.584 0.286 0.000 1.061 241 A CA -0.755 51.437 52.037 0.259 0.000 0.690 241 A CB 1.430 20.619 19.000 0.316 0.000 1.287 241 A HN 0.597 nan 8.150 nan 0.000 0.402 242 W N 1.745 123.180 121.300 0.225 0.000 2.606 242 W HA 0.557 5.217 4.660 0.000 0.000 0.332 242 W C 0.642 177.146 176.519 -0.025 0.000 1.052 242 W CA 0.007 57.463 57.345 0.186 0.000 1.223 242 W CB 1.878 31.402 29.460 0.107 0.000 1.383 242 W HN 1.147 nan 8.180 nan 0.000 0.524 243 G N 3.697 112.625 108.800 0.213 0.000 2.690 243 G HA2 0.395 4.355 3.960 0.000 0.000 0.239 243 G HA3 0.395 4.355 3.960 0.000 0.000 0.239 243 G C -0.459 174.207 174.900 -0.390 0.000 1.233 243 G CA -0.199 44.688 45.100 -0.356 0.000 0.847 243 G HN 0.500 nan 8.290 nan 0.000 0.588 244 R N -0.526 119.576 120.500 -0.664 0.000 2.692 244 R HA 0.639 4.980 4.340 0.000 0.000 0.269 244 R C -0.704 175.489 176.300 -0.178 0.000 1.030 244 R CA -0.734 55.188 56.100 -0.297 0.000 0.882 244 R CB 0.798 30.974 30.300 -0.206 0.000 1.250 244 R HN 0.808 nan 8.270 nan 0.000 0.465 245 A N 0.481 123.244 122.820 -0.096 0.000 2.351 245 A HA 0.215 4.535 4.320 0.000 0.000 0.257 245 A C -0.354 177.153 177.584 -0.129 0.000 1.087 245 A CA -0.305 51.671 52.037 -0.102 0.000 0.798 245 A CB 0.299 19.252 19.000 -0.078 0.000 1.033 245 A HN 0.676 nan 8.150 nan 0.000 0.488 246 D N 1.284 121.519 120.400 -0.275 0.000 2.428 246 D HA 0.358 4.998 4.640 0.000 0.000 0.221 246 D C -0.336 175.896 176.300 -0.113 0.000 1.123 246 D CA 0.004 53.880 54.000 -0.205 0.000 0.869 246 D CB 0.584 41.153 40.800 -0.384 0.000 1.032 246 D HN 0.485 nan 8.370 nan 0.000 0.506 316 L N 0.000 121.285 121.223 0.104 0.000 2.949 316 L HA 0.000 4.340 4.340 0.000 0.000 0.249 316 L CA 0.000 54.941 54.840 0.168 0.000 0.813 316 L CB 0.000 42.194 42.059 0.226 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502