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 1hwp_1_B DATA FIRST_RESID 2 DATA SEQUENCE GETCAIPAPF TRRIVGRDGL cVDVRNGYDT DGTPIQLWPc GTQRNQQWTF DATA SEQUENCE YNDKTIRSMG KcMTANGLNS GSYIMITDcS TAAEDATKWE VLIDGSIINP DATA SEQUENCE SSGLVMTAPS GASRTTLLLE NNIHAASQGW TVSNDVQPIA TLIVGYNEMc DATA SEQUENCE LQANGENNNV WMEDcDVTSV QQQWALFDDR TIRVNNSRGL cVTSNGYVSK DATA SEQUENCE DLIVIRKcQG LATQRWFFNS DGSVVNLKST RVMDVKESDV SLQEVIIFPA DATA SEQUENCE TGNPNQQWRT QVP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.906 174.900 0.011 0.000 0.946 2 G CA 0.000 45.106 45.100 0.010 0.000 0.502 3 E N 0.039 120.246 120.200 0.012 0.000 2.639 3 E HA 0.433 4.783 4.350 -0.000 0.000 0.378 3 E C -0.233 176.375 176.600 0.014 0.000 1.002 3 E CA -0.247 56.160 56.400 0.012 0.000 0.747 3 E CB 0.619 30.326 29.700 0.011 0.000 1.571 3 E HN 0.729 nan 8.360 nan 0.000 0.382 4 T N 2.254 116.817 114.554 0.015 0.000 2.937 4 T HA 0.053 4.402 4.350 -0.000 0.000 0.316 4 T C 1.145 175.856 174.700 0.019 0.000 1.079 4 T CA 0.241 62.352 62.100 0.018 0.000 1.131 4 T CB 0.172 69.051 68.868 0.018 0.000 1.000 4 T HN 0.663 nan 8.240 nan 0.000 0.549 5 C N 3.033 122.345 119.300 0.021 0.000 1.864 5 C HA 0.688 5.148 4.460 -0.000 0.000 0.210 5 C C 0.915 175.920 174.990 0.025 0.000 3.043 5 C CA 0.393 59.424 59.018 0.022 0.000 1.754 5 C CB -0.628 27.127 27.740 0.025 0.000 1.944 5 C HN 1.108 nan 8.230 nan 0.000 0.348 6 A N 0.142 122.980 122.820 0.029 0.000 2.520 6 A HA 0.621 4.940 4.320 -0.000 0.000 0.298 6 A C -0.918 176.693 177.584 0.045 0.000 1.051 6 A CA -0.385 51.672 52.037 0.033 0.000 0.690 6 A CB 0.591 19.609 19.000 0.029 0.000 1.281 6 A HN 0.558 nan 8.150 nan 0.000 0.402 7 I N 4.103 124.702 120.570 0.049 0.000 2.494 7 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 7 I C -1.511 174.652 176.117 0.076 0.000 1.106 7 I CA -1.214 60.124 61.300 0.063 0.000 1.369 7 I CB 0.129 38.165 38.000 0.060 0.000 1.410 7 I HN 0.474 nan 8.210 nan 0.000 0.523 8 P HA 0.278 nan 4.420 nan 0.000 0.271 8 P C -0.387 176.996 177.300 0.138 0.000 1.218 8 P CA -0.399 62.779 63.100 0.130 0.000 0.780 8 P CB 1.142 32.953 31.700 0.184 0.000 0.901 9 A N 4.432 127.332 122.820 0.133 0.000 2.240 9 A HA 0.602 4.922 4.320 -0.000 0.000 0.292 9 A C -2.093 175.531 177.584 0.066 0.000 1.121 9 A CA -1.355 50.739 52.037 0.095 0.000 0.851 9 A CB -0.956 18.090 19.000 0.078 0.000 1.167 9 A HN 0.506 nan 8.150 nan 0.000 0.503 10 P HA 0.403 nan 4.420 nan 0.000 0.276 10 P C -1.250 175.957 177.300 -0.156 0.000 1.230 10 P CA 0.355 63.220 63.100 -0.392 0.000 0.776 10 P CB 0.269 31.509 31.700 -0.767 0.000 0.888 11 F N -1.142 118.755 119.950 -0.088 0.000 2.565 11 F HA 0.627 5.154 4.527 -0.000 0.000 0.313 11 F C -0.514 175.352 175.800 0.110 0.000 1.091 11 F CA -1.102 56.900 58.000 0.003 0.000 0.915 11 F CB 0.892 39.896 39.000 0.007 0.000 1.208 11 F HN 0.047 nan 8.300 nan 0.000 0.453 12 T N 2.478 117.210 114.554 0.297 0.000 2.767 12 T HA 0.716 5.066 4.350 -0.000 0.000 0.284 12 T C -0.294 174.622 174.700 0.361 0.000 0.973 12 T CA -0.723 61.544 62.100 0.278 0.000 0.996 12 T CB 1.152 70.098 68.868 0.130 0.000 0.927 12 T HN 0.739 nan 8.240 nan 0.000 0.456 13 R N 0.902 121.698 120.500 0.494 0.000 2.799 13 R HA 0.549 4.889 4.340 -0.000 0.000 0.270 13 R C -0.166 176.402 176.300 0.448 0.000 1.010 13 R CA -1.116 55.227 56.100 0.406 0.000 0.916 13 R CB 1.929 32.436 30.300 0.345 0.000 1.228 13 R HN 0.445 nan 8.270 nan 0.000 0.469 14 R N 0.786 121.480 120.500 0.323 0.000 2.531 14 R HA 0.541 4.881 4.340 -0.000 0.000 0.260 14 R C -0.235 176.271 176.300 0.343 0.000 1.144 14 R CA -0.489 55.813 56.100 0.337 0.000 1.171 14 R CB 0.499 30.939 30.300 0.232 0.000 1.199 14 R HN 0.447 nan 8.270 nan 0.000 0.594 15 I N 0.997 121.762 120.570 0.324 0.000 2.534 15 I HA 0.219 4.389 4.170 -0.000 0.000 0.286 15 I C -0.653 175.688 176.117 0.373 0.000 1.094 15 I CA -0.807 60.671 61.300 0.297 0.000 1.055 15 I CB 2.010 40.080 38.000 0.116 0.000 1.225 15 I HN 0.214 nan 8.210 nan 0.000 0.435 16 V N 1.699 121.820 119.914 0.345 0.000 2.864 16 V HA 1.004 5.124 4.120 -0.000 0.000 0.314 16 V C 0.472 176.619 176.094 0.089 0.000 1.073 16 V CA -0.514 61.929 62.300 0.239 0.000 0.956 16 V CB 1.708 33.598 31.823 0.111 0.000 1.023 16 V HN 0.938 nan 8.190 nan 0.000 0.435 17 G N 1.476 110.074 108.800 -0.337 0.000 5.413 17 G HA2 0.481 4.441 3.960 -0.000 0.000 0.206 17 G HA3 0.481 4.441 3.960 -0.000 0.000 0.206 17 G C -0.344 174.094 174.900 -0.770 0.000 0.794 17 G CA -0.043 44.546 45.100 -0.852 0.000 0.751 17 G HN 0.974 nan 8.290 nan 0.000 0.334 18 R N 0.706 121.012 120.500 -0.324 0.000 4.706 18 R HA 0.316 4.656 4.340 -0.000 0.000 0.289 18 R C -0.875 175.413 176.300 -0.021 0.000 0.971 18 R CA -0.012 55.977 56.100 -0.186 0.000 1.370 18 R CB -0.184 29.967 30.300 -0.248 0.000 1.266 18 R HN 0.021 nan 8.270 nan 0.000 0.563 19 D N 3.412 123.842 120.400 0.049 0.000 2.811 19 D HA -0.181 4.458 4.640 -0.000 0.000 0.231 19 D C 0.818 177.286 176.300 0.280 0.000 1.157 19 D CA 2.497 56.574 54.000 0.129 0.000 0.716 19 D CB -1.134 39.676 40.800 0.017 0.000 1.077 19 D HN 1.207 nan 8.370 nan 0.000 0.428 20 G N -1.191 107.815 108.800 0.344 0.000 2.168 20 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.257 20 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.257 20 G C 0.320 175.258 174.900 0.064 0.000 0.997 20 G CA 0.574 45.747 45.100 0.122 0.000 0.708 20 G HN 0.520 nan 8.290 nan 0.000 0.520 21 L N -0.217 121.047 121.223 0.067 0.000 2.350 21 L HA 0.519 4.858 4.340 -0.000 0.000 0.275 21 L C 1.119 178.080 176.870 0.150 0.000 1.099 21 L CA -1.008 53.879 54.840 0.079 0.000 0.808 21 L CB 1.236 43.338 42.059 0.071 0.000 1.149 21 L HN 0.204 nan 8.230 nan 0.000 0.442 22 c N 1.965 120.692 118.600 0.211 0.000 2.335 22 c HA 0.490 5.060 4.570 -0.000 0.000 0.363 22 c C 0.354 174.669 174.090 0.376 0.000 1.198 22 c CA -0.631 55.874 56.329 0.294 0.000 2.279 22 c CB 1.740 44.413 42.510 0.271 0.000 2.334 22 c HN 0.518 nan 8.230 nan 0.000 0.559 23 V N 3.328 123.476 119.914 0.391 0.000 2.439 23 V HA 0.558 4.678 4.120 -0.000 0.000 0.282 23 V C -0.665 175.700 176.094 0.452 0.000 1.039 23 V CA 0.268 62.752 62.300 0.306 0.000 0.913 23 V CB 1.420 33.219 31.823 -0.040 0.000 0.983 23 V HN 1.098 nan 8.190 nan 0.000 0.460 24 D N 4.186 124.829 120.400 0.405 0.000 2.665 24 D HA 0.337 4.977 4.640 -0.000 0.000 0.287 24 D C -1.072 175.403 176.300 0.292 0.000 1.266 24 D CA -0.544 53.704 54.000 0.414 0.000 0.830 24 D CB 1.775 42.700 40.800 0.208 0.000 1.356 24 D HN 0.297 nan 8.370 nan 0.000 0.437 25 V N 0.320 120.320 119.914 0.143 0.000 2.432 25 V HA 0.382 4.502 4.120 -0.000 0.000 0.275 25 V C 1.000 177.063 176.094 -0.052 0.000 1.043 25 V CA -0.813 61.531 62.300 0.073 0.000 0.925 25 V CB 0.706 32.527 31.823 -0.003 0.000 0.985 25 V HN 0.507 nan 8.190 nan 0.000 0.466 26 R N 3.872 124.355 120.500 -0.028 0.000 2.494 26 R HA -0.063 4.277 4.340 -0.000 0.000 0.291 26 R C 0.858 177.025 176.300 -0.222 0.000 0.953 26 R CA 0.800 56.831 56.100 -0.116 0.000 1.098 26 R CB -0.366 29.921 30.300 -0.023 0.000 0.911 26 R HN 0.911 nan 8.270 nan 0.000 0.407 27 N N 2.160 120.626 118.700 -0.390 0.000 2.713 27 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 27 N C 0.553 175.632 175.510 -0.717 0.000 1.117 27 N CA 1.203 53.885 53.050 -0.613 0.000 0.770 27 N CB -1.085 36.935 38.487 -0.777 0.000 1.137 27 N HN 0.971 nan 8.380 nan 0.000 0.566 28 G N -1.342 107.209 108.800 -0.416 0.000 2.296 28 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.282 28 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.282 28 G C -0.172 174.604 174.900 -0.205 0.000 1.014 28 G CA 0.512 45.437 45.100 -0.293 0.000 0.812 28 G HN 0.659 nan 8.290 nan 0.000 0.508 29 Y N 0.933 121.188 120.300 -0.075 0.000 2.486 29 Y HA 0.219 4.769 4.550 -0.000 0.000 0.348 29 Y C 1.596 177.465 175.900 -0.051 0.000 1.000 29 Y CA -0.486 57.580 58.100 -0.055 0.000 1.253 29 Y CB 0.822 39.258 38.460 -0.040 0.000 1.140 29 Y HN 0.332 nan 8.280 nan 0.000 0.526 30 D N 0.903 121.371 120.400 0.114 0.000 2.358 30 D HA -0.075 4.565 4.640 -0.000 0.000 0.241 30 D C 0.506 176.829 176.300 0.038 0.000 1.094 30 D CA -0.001 54.021 54.000 0.036 0.000 0.907 30 D CB -0.538 40.265 40.800 0.004 0.000 0.893 30 D HN 0.462 nan 8.370 nan 0.000 0.528 31 T N -1.831 112.758 114.554 0.059 0.000 2.913 31 T HA 0.206 4.556 4.350 -0.000 0.000 0.297 31 T C -0.001 174.718 174.700 0.032 0.000 1.029 31 T CA -0.814 61.298 62.100 0.020 0.000 1.104 31 T CB 1.044 69.899 68.868 -0.020 0.000 0.964 31 T HN -0.169 nan 8.240 nan 0.000 0.532 32 D N 0.685 121.095 120.400 0.017 0.000 2.378 32 D HA 0.435 5.075 4.640 -0.000 0.000 0.238 32 D C 1.616 177.940 176.300 0.040 0.000 1.180 32 D CA 1.139 55.153 54.000 0.024 0.000 0.895 32 D CB -0.196 40.610 40.800 0.009 0.000 1.192 32 D HN 0.994 nan 8.370 nan 0.000 0.438 33 G N 0.377 109.207 108.800 0.050 0.000 2.284 33 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.261 33 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.261 33 G C 0.573 175.550 174.900 0.128 0.000 0.997 33 G CA 0.542 45.689 45.100 0.079 0.000 0.621 33 G HN 0.618 nan 8.290 nan 0.000 0.534 34 T N 4.858 119.481 114.554 0.115 0.000 2.829 34 T HA 0.423 4.773 4.350 -0.000 0.000 0.293 34 T C -1.454 173.354 174.700 0.179 0.000 0.970 34 T CA 0.276 62.460 62.100 0.141 0.000 1.168 34 T CB 1.546 70.493 68.868 0.130 0.000 0.911 34 T HN 0.395 nan 8.240 nan 0.000 0.535 35 P HA 0.288 nan 4.420 nan 0.000 0.273 35 P C -0.312 177.112 177.300 0.207 0.000 1.250 35 P CA -0.440 62.850 63.100 0.316 0.000 0.793 35 P CB 0.892 32.787 31.700 0.326 0.000 1.011 36 I N 1.010 121.701 120.570 0.201 0.000 2.460 36 I HA 0.252 4.422 4.170 -0.000 0.000 0.298 36 I C 0.372 176.573 176.117 0.139 0.000 0.989 36 I CA -0.440 60.946 61.300 0.143 0.000 1.173 36 I CB 1.663 39.680 38.000 0.028 0.000 1.338 36 I HN 0.452 nan 8.210 nan 0.000 0.456 37 Q N 4.935 124.826 119.800 0.153 0.000 2.553 37 Q HA 0.569 4.909 4.340 -0.000 0.000 0.293 37 Q C -1.578 174.574 176.000 0.254 0.000 1.038 37 Q CA -0.922 54.991 55.803 0.184 0.000 0.777 37 Q CB 1.610 30.450 28.738 0.171 0.000 1.487 37 Q HN 0.243 nan 8.270 nan 0.000 0.426 38 L N 1.391 122.787 121.223 0.288 0.000 2.395 38 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 38 L C -1.014 176.104 176.870 0.414 0.000 1.133 38 L CA 0.222 55.259 54.840 0.328 0.000 0.812 38 L CB 0.812 43.024 42.059 0.255 0.000 1.125 38 L HN 0.807 nan 8.230 nan 0.000 0.452 39 W N 5.419 126.797 121.300 0.129 0.000 3.645 39 W HA 0.220 4.880 4.660 -0.000 0.000 0.285 39 W C -2.783 173.790 176.519 0.090 0.000 1.266 39 W CA -1.475 55.927 57.345 0.095 0.000 1.212 39 W CB 1.788 31.299 29.460 0.084 0.000 1.306 39 W HN 0.299 nan 8.180 nan 0.000 0.552 40 P HA -0.072 nan 4.420 nan 0.000 0.257 40 P C 0.522 177.848 177.300 0.043 0.000 1.162 40 P CA 0.824 63.772 63.100 -0.253 0.000 0.762 40 P CB 0.072 31.492 31.700 -0.466 0.000 0.753 41 c N 3.281 121.933 118.600 0.087 0.000 2.865 41 c HA 0.495 5.065 4.570 -0.000 0.000 0.365 41 c C 1.398 175.566 174.090 0.129 0.000 1.330 41 c CA 1.203 57.614 56.329 0.138 0.000 2.106 41 c CB -1.110 41.458 42.510 0.098 0.000 2.590 41 c HN 0.883 nan 8.230 nan 0.000 0.754 42 G N -0.340 108.535 108.800 0.124 0.000 2.339 42 G HA2 0.378 4.338 3.960 -0.000 0.000 0.302 42 G HA3 0.378 4.338 3.960 -0.000 0.000 0.302 42 G C -0.959 173.991 174.900 0.084 0.000 1.425 42 G CA -0.563 44.596 45.100 0.099 0.000 0.899 42 G HN 0.749 nan 8.290 nan 0.000 0.619 43 T N 1.587 116.176 114.554 0.058 0.000 2.775 43 T HA 0.481 4.831 4.350 -0.000 0.000 0.281 43 T C -0.073 174.642 174.700 0.025 0.000 0.908 43 T CA 0.112 62.235 62.100 0.039 0.000 1.123 43 T CB -0.026 68.858 68.868 0.028 0.000 0.879 43 T HN 0.793 nan 8.240 nan 0.000 0.547 44 Q N 1.722 121.528 119.800 0.011 0.000 2.443 44 Q HA 0.311 4.651 4.340 -0.000 0.000 0.258 44 Q C 0.412 176.371 176.000 -0.069 0.000 0.967 44 Q CA -1.011 54.777 55.803 -0.025 0.000 0.951 44 Q CB 1.519 30.245 28.738 -0.019 0.000 1.459 44 Q HN 0.436 nan 8.270 nan 0.000 0.415 45 R N 2.061 122.500 120.500 -0.102 0.000 2.096 45 R HA -0.249 4.091 4.340 -0.000 0.000 0.240 45 R C 1.154 177.286 176.300 -0.278 0.000 1.139 45 R CA 3.005 59.006 56.100 -0.164 0.000 0.952 45 R CB -0.144 30.067 30.300 -0.147 0.000 0.854 45 R HN 0.807 nan 8.270 nan 0.000 0.436 46 N N 0.239 118.789 118.700 -0.250 0.000 2.322 46 N HA -0.236 4.504 4.740 -0.000 0.000 0.189 46 N C 1.368 176.691 175.510 -0.312 0.000 1.012 46 N CA 1.613 54.480 53.050 -0.306 0.000 0.880 46 N CB -0.390 37.971 38.487 -0.210 0.000 0.967 46 N HN 0.441 nan 8.380 nan 0.000 0.439 47 Q N -0.467 119.230 119.800 -0.172 0.000 2.376 47 Q HA 0.150 4.490 4.340 -0.000 0.000 0.206 47 Q C -0.083 175.886 176.000 -0.052 0.000 0.921 47 Q CA 0.190 56.001 55.803 0.014 0.000 0.911 47 Q CB 0.311 29.115 28.738 0.110 0.000 1.032 47 Q HN 0.539 nan 8.270 nan 0.000 0.510 48 Q N -0.468 119.194 119.800 -0.230 0.000 2.293 48 Q HA 0.191 4.531 4.340 -0.000 0.000 0.251 48 Q C -1.322 174.411 176.000 -0.445 0.000 0.930 48 Q CA 0.172 55.884 55.803 -0.151 0.000 0.893 48 Q CB 0.738 29.417 28.738 -0.098 0.000 1.215 48 Q HN 0.124 nan 8.270 nan 0.000 0.425 49 W N 0.763 122.066 121.300 0.005 0.000 2.900 49 W HA 0.284 4.944 4.660 -0.000 0.000 0.336 49 W C -0.689 175.726 176.519 -0.175 0.000 1.064 49 W CA -0.550 56.709 57.345 -0.144 0.000 1.237 49 W CB 1.955 31.242 29.460 -0.288 0.000 1.391 49 W HN 0.337 nan 8.180 nan 0.000 0.468 50 T N 3.817 118.352 114.554 -0.031 0.000 2.767 50 T HA 0.440 4.790 4.350 -0.000 0.000 0.288 50 T C -0.764 173.717 174.700 -0.365 0.000 0.963 50 T CA -0.302 61.710 62.100 -0.148 0.000 1.019 50 T CB 0.178 68.939 68.868 -0.179 0.000 0.923 50 T HN -0.012 nan 8.240 nan 0.000 0.468 51 F N 2.871 122.475 119.950 -0.576 0.000 2.408 51 F HA 0.531 5.057 4.527 -0.000 0.000 0.344 51 F C -0.005 175.360 175.800 -0.724 0.000 1.112 51 F CA -1.038 56.619 58.000 -0.571 0.000 1.096 51 F CB 0.643 39.166 39.000 -0.795 0.000 1.129 51 F HN 0.487 nan 8.300 nan 0.000 0.486 52 Y N 0.679 120.929 120.300 -0.083 0.000 2.567 52 Y HA 0.253 4.802 4.550 -0.000 0.000 0.333 52 Y C 1.289 177.199 175.900 0.016 0.000 1.106 52 Y CA -0.950 57.123 58.100 -0.045 0.000 1.157 52 Y CB 0.746 39.193 38.460 -0.023 0.000 1.277 52 Y HN 0.506 nan 8.280 nan 0.000 0.490 53 N N 1.293 120.111 118.700 0.197 0.000 2.120 53 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 53 N C 1.157 176.744 175.510 0.129 0.000 1.024 53 N CA 1.978 55.116 53.050 0.146 0.000 0.852 53 N CB -0.309 38.252 38.487 0.123 0.000 1.003 53 N HN 0.828 nan 8.380 nan 0.000 0.424 54 D N -0.343 120.131 120.400 0.124 0.000 2.315 54 D HA -0.175 4.465 4.640 -0.000 0.000 0.211 54 D C 0.401 176.743 176.300 0.069 0.000 0.977 54 D CA 0.960 55.002 54.000 0.069 0.000 0.894 54 D CB -0.247 40.569 40.800 0.027 0.000 0.910 54 D HN 0.334 nan 8.370 nan 0.000 0.490 55 K N -1.697 118.774 120.400 0.119 0.000 3.311 55 K HA -0.102 4.218 4.320 -0.000 0.000 0.273 55 K C -0.553 176.141 176.600 0.156 0.000 1.362 55 K CA 0.858 57.224 56.287 0.133 0.000 0.823 55 K CB -1.953 30.593 32.500 0.078 0.000 1.719 55 K HN 0.529 nan 8.250 nan 0.000 0.514 56 T N -1.640 113.014 114.554 0.166 0.000 2.952 56 T HA 0.824 5.174 4.350 -0.000 0.000 0.286 56 T C 0.077 174.890 174.700 0.189 0.000 1.024 56 T CA -0.849 61.350 62.100 0.165 0.000 1.029 56 T CB 1.763 70.652 68.868 0.035 0.000 1.094 56 T HN 0.122 nan 8.240 nan 0.000 0.515 57 I N 1.455 122.099 120.570 0.124 0.000 2.534 57 I HA 0.575 4.745 4.170 -0.000 0.000 0.288 57 I C -0.449 175.756 176.117 0.148 0.000 1.077 57 I CA -0.923 60.319 61.300 -0.097 0.000 1.051 57 I CB 2.055 39.774 38.000 -0.468 0.000 1.234 57 I HN 0.787 nan 8.210 nan 0.000 0.425 58 R N 3.424 124.083 120.500 0.264 0.000 2.643 58 R HA 0.776 5.116 4.340 -0.000 0.000 0.269 58 R C -1.194 175.131 176.300 0.042 0.000 1.037 58 R CA -0.873 55.404 56.100 0.296 0.000 0.894 58 R CB 1.946 32.334 30.300 0.147 0.000 1.238 58 R HN 0.470 nan 8.270 nan 0.000 0.459 59 S N 2.000 117.507 115.700 -0.322 0.000 2.566 59 S HA 0.480 4.950 4.470 -0.000 0.000 0.298 59 S C 0.693 175.109 174.600 -0.307 0.000 1.083 59 S CA -0.631 57.214 58.200 -0.591 0.000 0.978 59 S CB 0.836 63.234 63.200 -1.338 0.000 1.073 59 S HN 0.870 nan 8.310 nan 0.000 0.491 60 M N 1.938 121.400 119.600 -0.230 0.000 2.841 60 M HA -0.263 4.217 4.480 -0.000 0.000 0.166 60 M C 1.158 177.414 176.300 -0.073 0.000 0.667 60 M CA 1.408 56.629 55.300 -0.132 0.000 0.619 60 M CB -2.669 29.854 32.600 -0.128 0.000 2.253 60 M HN 1.374 nan 8.290 nan 0.000 0.313 61 G N -0.702 108.063 108.800 -0.057 0.000 2.258 61 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.233 61 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.233 61 G C -0.011 174.874 174.900 -0.025 0.000 1.006 61 G CA 0.315 45.403 45.100 -0.020 0.000 0.620 61 G HN 0.368 nan 8.290 nan 0.000 0.511 62 K N 1.312 121.697 120.400 -0.025 0.000 2.284 62 K HA 0.505 4.825 4.320 -0.000 0.000 0.287 62 K C 0.835 177.458 176.600 0.038 0.000 1.081 62 K CA -0.507 55.778 56.287 -0.004 0.000 0.910 62 K CB 0.672 33.174 32.500 0.002 0.000 1.088 62 K HN 0.317 nan 8.250 nan 0.000 0.478 63 c N 2.860 121.476 118.600 0.027 0.000 2.652 63 c HA -0.084 4.486 4.570 -0.000 0.000 0.401 63 c C 1.375 175.552 174.090 0.145 0.000 1.292 63 c CA -0.030 56.341 56.329 0.070 0.000 1.785 63 c CB -0.375 42.142 42.510 0.012 0.000 2.659 63 c HN 0.772 nan 8.230 nan 0.000 0.634 64 M N 4.827 124.555 119.600 0.213 0.000 2.111 64 M HA 0.294 4.774 4.480 -0.000 0.000 0.351 64 M C 0.254 176.728 176.300 0.290 0.000 1.214 64 M CA 0.169 55.597 55.300 0.212 0.000 1.120 64 M CB 0.396 33.004 32.600 0.012 0.000 1.443 64 M HN 0.965 nan 8.290 nan 0.000 0.429 65 T N 1.844 116.504 114.554 0.177 0.000 2.940 65 T HA 0.665 5.015 4.350 -0.000 0.000 0.288 65 T C 0.660 175.431 174.700 0.118 0.000 1.033 65 T CA -0.428 61.748 62.100 0.128 0.000 1.033 65 T CB 1.703 70.568 68.868 -0.005 0.000 1.079 65 T HN 0.672 nan 8.240 nan 0.000 0.496 66 A N 2.474 125.330 122.820 0.061 0.000 2.276 66 A HA 0.259 4.579 4.320 -0.000 0.000 0.212 66 A C 1.119 178.608 177.584 -0.158 0.000 1.230 66 A CA 0.600 52.652 52.037 0.025 0.000 0.844 66 A CB -1.873 17.124 19.000 -0.004 0.000 0.860 66 A HN 1.171 nan 8.150 nan 0.000 0.486 67 N N -1.398 117.188 118.700 -0.190 0.000 1.149 67 N HA -0.211 4.529 4.740 -0.000 0.000 0.118 67 N C 0.700 176.112 175.510 -0.163 0.000 0.756 67 N CA 2.040 54.943 53.050 -0.245 0.000 0.861 67 N CB -1.472 36.668 38.487 -0.578 0.000 1.099 67 N HN 0.763 nan 8.380 nan 0.000 0.597 68 G N -0.525 108.191 108.800 -0.140 0.000 2.690 68 G HA2 0.348 4.308 3.960 -0.000 0.000 0.239 68 G HA3 0.348 4.308 3.960 -0.000 0.000 0.239 68 G C -0.876 173.989 174.900 -0.059 0.000 1.233 68 G CA -0.146 44.922 45.100 -0.054 0.000 0.847 68 G HN 0.461 nan 8.290 nan 0.000 0.588 69 L N 1.738 122.936 121.223 -0.041 0.000 2.406 69 L HA 0.588 4.928 4.340 -0.000 0.000 0.270 69 L C -0.412 176.443 176.870 -0.024 0.000 0.982 69 L CA -0.423 54.390 54.840 -0.046 0.000 0.843 69 L CB 0.774 42.789 42.059 -0.072 0.000 1.225 69 L HN 0.914 nan 8.230 nan 0.000 0.412 70 N N 1.392 120.086 118.700 -0.010 0.000 6.915 70 N HA -0.021 4.719 4.740 -0.000 0.000 0.101 70 N C -0.854 174.665 175.510 0.016 0.000 0.926 70 N CA -0.243 52.807 53.050 -0.000 0.000 1.258 70 N CB 0.716 39.205 38.487 0.003 0.000 1.306 70 N HN 0.440 nan 8.380 nan 0.000 1.197 71 S N 2.025 117.733 115.700 0.014 0.000 4.176 71 S HA 0.234 4.704 4.470 -0.000 0.000 0.501 71 S C 1.481 176.103 174.600 0.036 0.000 0.996 71 S CA 1.016 59.230 58.200 0.024 0.000 1.361 71 S CB -0.602 62.607 63.200 0.016 0.000 0.860 71 S HN 1.234 nan 8.310 nan 0.000 0.534 72 G N 1.954 110.785 108.800 0.053 0.000 2.229 72 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.189 72 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.189 72 G C 0.045 175.006 174.900 0.102 0.000 1.000 72 G CA -0.284 44.857 45.100 0.069 0.000 0.663 72 G HN 1.426 nan 8.290 nan 0.000 0.493 73 S N 1.167 116.923 115.700 0.093 0.000 2.481 73 S HA 0.585 5.055 4.470 -0.000 0.000 0.276 73 S C 0.352 175.034 174.600 0.137 0.000 1.247 73 S CA -0.316 57.953 58.200 0.116 0.000 1.053 73 S CB 0.405 63.628 63.200 0.038 0.000 0.925 73 S HN 1.287 nan 8.310 nan 0.000 0.491 74 Y N 2.364 122.688 120.300 0.040 0.000 2.296 74 Y HA 0.682 5.231 4.550 -0.000 0.000 0.343 74 Y C -0.247 175.684 175.900 0.052 0.000 1.292 74 Y CA -1.346 56.779 58.100 0.042 0.000 1.490 74 Y CB 0.253 38.736 38.460 0.039 0.000 1.359 74 Y HN 0.521 nan 8.280 nan 0.000 0.599 75 I N 3.823 124.351 120.570 -0.071 0.000 2.607 75 I HA 0.428 4.598 4.170 -0.000 0.000 0.305 75 I C 0.156 176.200 176.117 -0.122 0.000 0.995 75 I CA -0.877 60.334 61.300 -0.147 0.000 1.148 75 I CB 1.753 39.705 38.000 -0.081 0.000 1.323 75 I HN 0.842 nan 8.210 nan 0.000 0.461 76 M N 5.184 124.723 119.600 -0.101 0.000 3.084 76 M HA 0.570 5.050 4.480 -0.000 0.000 0.273 76 M C -2.101 174.237 176.300 0.064 0.000 1.242 76 M CA -0.744 54.569 55.300 0.021 0.000 0.819 76 M CB 1.926 34.530 32.600 0.007 0.000 1.625 76 M HN 0.533 nan 8.290 nan 0.000 0.493 77 I N -0.285 120.348 120.570 0.106 0.000 2.441 77 I HA 0.866 5.035 4.170 -0.000 0.000 0.295 77 I C -0.753 175.402 176.117 0.063 0.000 0.994 77 I CA -0.231 61.138 61.300 0.114 0.000 1.144 77 I CB 2.087 40.173 38.000 0.144 0.000 1.314 77 I HN 0.721 nan 8.210 nan 0.000 0.445 78 T N 2.860 117.441 114.554 0.045 0.000 2.853 78 T HA 0.188 4.538 4.350 -0.000 0.000 0.311 78 T C -1.298 173.404 174.700 0.004 0.000 1.307 78 T CA -0.483 61.628 62.100 0.018 0.000 1.019 78 T CB 1.783 70.652 68.868 0.003 0.000 1.264 78 T HN 0.935 nan 8.240 nan 0.000 0.497 79 D N 0.505 120.900 120.400 -0.008 0.000 2.648 79 D HA -0.048 4.592 4.640 -0.000 0.000 0.229 79 D C 1.292 177.572 176.300 -0.032 0.000 1.119 79 D CA 0.275 54.262 54.000 -0.021 0.000 0.850 79 D CB 0.425 41.211 40.800 -0.023 0.000 1.169 79 D HN 0.500 nan 8.370 nan 0.000 0.489 80 c N 2.470 121.041 118.600 -0.048 0.000 2.429 80 c HA -0.134 4.436 4.570 -0.000 0.000 0.277 80 c C 2.762 176.813 174.090 -0.065 0.000 1.262 80 c CA 0.875 57.164 56.329 -0.068 0.000 1.733 80 c CB -1.225 41.219 42.510 -0.111 0.000 2.010 80 c HN 0.756 nan 8.230 nan 0.000 0.483 81 S N 1.238 116.903 115.700 -0.058 0.000 2.354 81 S HA -0.218 4.252 4.470 -0.000 0.000 0.219 81 S C 1.995 176.567 174.600 -0.045 0.000 1.035 81 S CA 2.302 60.472 58.200 -0.051 0.000 1.037 81 S CB -1.053 62.121 63.200 -0.043 0.000 0.956 81 S HN 0.870 nan 8.310 nan 0.000 0.428 82 T N 0.904 115.435 114.554 -0.039 0.000 3.051 82 T HA 0.274 4.624 4.350 -0.000 0.000 0.269 82 T C 0.649 175.325 174.700 -0.041 0.000 1.127 82 T CA 0.516 62.594 62.100 -0.036 0.000 1.107 82 T CB -0.549 68.301 68.868 -0.029 0.000 0.898 82 T HN 0.399 nan 8.240 nan 0.000 0.517 83 A N 1.467 124.260 122.820 -0.046 0.000 2.548 83 A HA 0.591 4.911 4.320 -0.000 0.000 0.247 83 A C 0.947 178.491 177.584 -0.066 0.000 1.067 83 A CA -0.118 51.887 52.037 -0.053 0.000 0.757 83 A CB -0.646 18.323 19.000 -0.052 0.000 0.996 83 A HN 0.907 nan 8.150 nan 0.000 0.504 84 A N 3.058 125.835 122.820 -0.073 0.000 2.540 84 A HA 0.139 4.459 4.320 -0.000 0.000 0.264 84 A C 1.426 178.948 177.584 -0.102 0.000 1.080 84 A CA 0.355 52.343 52.037 -0.082 0.000 0.776 84 A CB -0.150 18.797 19.000 -0.088 0.000 1.011 84 A HN 0.985 nan 8.150 nan 0.000 0.514 85 E N 1.942 122.088 120.200 -0.090 0.000 2.181 85 E HA -0.286 4.064 4.350 -0.000 0.000 0.225 85 E C 0.967 177.489 176.600 -0.130 0.000 1.073 85 E CA 2.538 58.881 56.400 -0.096 0.000 0.916 85 E CB -0.015 29.639 29.700 -0.077 0.000 0.793 85 E HN 0.852 nan 8.360 nan 0.000 0.472 86 D N -0.931 119.383 120.400 -0.142 0.000 2.194 86 D HA 0.003 4.643 4.640 -0.000 0.000 0.204 86 D C 1.448 177.579 176.300 -0.282 0.000 0.964 86 D CA 1.123 55.011 54.000 -0.187 0.000 0.846 86 D CB -0.268 40.440 40.800 -0.154 0.000 0.962 86 D HN 0.225 nan 8.370 nan 0.000 0.490 87 A N 0.047 122.717 122.820 -0.251 0.000 2.255 87 A HA -0.001 4.319 4.320 -0.000 0.000 0.206 87 A C 1.932 179.293 177.584 -0.372 0.000 1.193 87 A CA 1.448 53.300 52.037 -0.309 0.000 0.794 87 A CB -0.412 18.472 19.000 -0.194 0.000 0.794 87 A HN 0.243 nan 8.150 nan 0.000 0.481 88 T N -2.103 112.238 114.554 -0.355 0.000 2.959 88 T HA 0.137 4.487 4.350 -0.000 0.000 0.254 88 T C 0.319 174.777 174.700 -0.404 0.000 1.003 88 T CA -0.082 61.847 62.100 -0.284 0.000 0.950 88 T CB -0.146 68.646 68.868 -0.126 0.000 1.090 88 T HN 0.131 nan 8.240 nan 0.000 0.503 89 K N 1.805 121.932 120.400 -0.456 0.000 2.276 89 K HA 0.370 4.690 4.320 -0.000 0.000 0.283 89 K C -1.128 175.150 176.600 -0.536 0.000 1.044 89 K CA -0.181 55.907 56.287 -0.332 0.000 0.944 89 K CB 0.530 32.906 32.500 -0.205 0.000 1.012 89 K HN 0.413 nan 8.250 nan 0.000 0.472 90 W N 0.423 121.705 121.300 -0.030 0.000 2.902 90 W HA 0.343 5.003 4.660 -0.000 0.000 0.346 90 W C -0.051 176.473 176.519 0.008 0.000 1.139 90 W CA -0.742 56.584 57.345 -0.033 0.000 1.139 90 W CB 1.623 31.046 29.460 -0.063 0.000 1.439 90 W HN 0.458 nan 8.180 nan 0.000 0.558 91 E N 0.696 121.080 120.200 0.306 0.000 2.256 91 E HA 0.552 4.902 4.350 -0.000 0.000 0.268 91 E C -1.474 175.227 176.600 0.168 0.000 0.877 91 E CA -0.788 55.724 56.400 0.187 0.000 0.757 91 E CB 1.713 31.482 29.700 0.115 0.000 1.183 91 E HN 0.279 nan 8.360 nan 0.000 0.418 92 V N 3.329 123.330 119.914 0.144 0.000 2.276 92 V HA 0.453 4.573 4.120 -0.000 0.000 0.268 92 V C -0.404 175.743 176.094 0.087 0.000 1.032 92 V CA -0.904 61.465 62.300 0.116 0.000 0.810 92 V CB -0.304 31.593 31.823 0.123 0.000 1.060 92 V HN 0.484 nan 8.190 nan 0.000 0.446 93 L N 3.570 124.834 121.223 0.069 0.000 2.453 93 L HA 0.433 4.773 4.340 -0.000 0.000 0.261 93 L C 1.748 178.649 176.870 0.052 0.000 1.179 93 L CA -0.202 54.665 54.840 0.045 0.000 0.813 93 L CB 0.444 42.508 42.059 0.008 0.000 1.110 93 L HN 0.698 nan 8.230 nan 0.000 0.466 94 I N -2.474 118.131 120.570 0.059 0.000 3.010 94 I HA -0.138 4.032 4.170 -0.000 0.000 0.271 94 I C 0.615 176.800 176.117 0.113 0.000 1.293 94 I CA 0.943 62.319 61.300 0.127 0.000 1.452 94 I CB -0.476 37.649 38.000 0.209 0.000 1.082 94 I HN 0.596 nan 8.210 nan 0.000 0.484 95 D N 2.425 122.778 120.400 -0.079 0.000 2.371 95 D HA 0.051 4.691 4.640 -0.000 0.000 0.234 95 D C 1.581 177.905 176.300 0.039 0.000 1.049 95 D CA 0.993 54.874 54.000 -0.198 0.000 0.907 95 D CB -0.335 40.309 40.800 -0.259 0.000 0.891 95 D HN 0.627 nan 8.370 nan 0.000 0.531 96 G N 1.329 110.197 108.800 0.113 0.000 2.298 96 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.287 96 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.287 96 G C 0.059 175.055 174.900 0.160 0.000 1.075 96 G CA 0.518 45.712 45.100 0.155 0.000 0.960 96 G HN 0.637 nan 8.290 nan 0.000 0.502 97 S N -1.098 114.686 115.700 0.140 0.000 2.536 97 S HA 0.733 5.203 4.470 -0.000 0.000 0.271 97 S C -0.465 174.200 174.600 0.109 0.000 1.134 97 S CA -0.999 57.294 58.200 0.154 0.000 0.897 97 S CB 1.807 65.048 63.200 0.068 0.000 1.094 97 S HN 0.814 nan 8.310 nan 0.000 0.473 98 I N 3.719 124.329 120.570 0.066 0.000 2.395 98 I HA 0.390 4.560 4.170 -0.000 0.000 0.282 98 I C -0.032 176.140 176.117 0.091 0.000 1.107 98 I CA -0.469 60.827 61.300 -0.007 0.000 1.210 98 I CB 0.371 38.195 38.000 -0.295 0.000 1.456 98 I HN 0.653 nan 8.210 nan 0.000 0.504 99 I N 4.710 125.368 120.570 0.147 0.000 2.519 99 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 99 I C 0.512 176.781 176.117 0.254 0.000 1.047 99 I CA -0.051 61.348 61.300 0.165 0.000 1.381 99 I CB 0.694 38.736 38.000 0.070 0.000 1.417 99 I HN 0.567 nan 8.210 nan 0.000 0.540 100 N N 8.639 127.443 118.700 0.173 0.000 2.469 100 N HA 0.209 4.949 4.740 -0.000 0.000 0.239 100 N C -2.102 173.330 175.510 -0.130 0.000 1.053 100 N CA -1.529 51.450 53.050 -0.119 0.000 0.937 100 N CB 1.219 39.481 38.487 -0.376 0.000 1.163 100 N HN 0.376 nan 8.380 nan 0.000 0.509 101 P HA -0.289 nan 4.420 nan 0.000 0.223 101 P C 1.478 178.719 177.300 -0.097 0.000 0.816 101 P CA 1.396 64.445 63.100 -0.086 0.000 1.074 101 P CB -0.164 31.480 31.700 -0.093 0.000 0.700 102 S N -1.035 114.591 115.700 -0.124 0.000 2.407 102 S HA -0.281 4.189 4.470 -0.000 0.000 0.244 102 S C 2.147 176.690 174.600 -0.094 0.000 1.077 102 S CA 3.174 61.310 58.200 -0.107 0.000 1.159 102 S CB -1.341 61.781 63.200 -0.129 0.000 1.045 102 S HN 0.470 nan 8.310 nan 0.000 0.438 103 S N -0.279 115.351 115.700 -0.116 0.000 2.335 103 S HA 0.265 4.735 4.470 -0.000 0.000 0.216 103 S C 1.891 176.458 174.600 -0.056 0.000 1.032 103 S CA 1.529 59.678 58.200 -0.086 0.000 1.000 103 S CB -1.106 62.034 63.200 -0.100 0.000 0.928 103 S HN 1.677 nan 8.310 nan 0.000 0.434 104 G N 0.107 108.877 108.800 -0.050 0.000 2.192 104 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.193 104 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.193 104 G C -0.281 174.612 174.900 -0.012 0.000 0.999 104 G CA -0.015 45.069 45.100 -0.027 0.000 0.659 104 G HN 0.485 nan 8.290 nan 0.000 0.503 105 L N 1.277 122.498 121.223 -0.003 0.000 2.399 105 L HA 0.742 5.082 4.340 -0.000 0.000 0.266 105 L C 0.900 177.814 176.870 0.074 0.000 1.114 105 L CA -0.969 53.886 54.840 0.025 0.000 0.804 105 L CB 1.591 43.667 42.059 0.029 0.000 1.146 105 L HN 0.604 nan 8.230 nan 0.000 0.451 106 V N 0.409 120.366 119.914 0.070 0.000 2.715 106 V HA 0.529 4.648 4.120 -0.000 0.000 0.310 106 V C 0.152 176.292 176.094 0.076 0.000 1.054 106 V CA -1.099 61.256 62.300 0.091 0.000 0.928 106 V CB 1.660 33.511 31.823 0.046 0.000 1.007 106 V HN 0.808 nan 8.190 nan 0.000 0.437 107 M N 3.789 123.379 119.600 -0.017 0.000 2.734 107 M HA 0.154 4.633 4.480 -0.000 0.000 0.356 107 M C -0.255 176.121 176.300 0.126 0.000 1.790 107 M CA 0.913 56.116 55.300 -0.162 0.000 1.231 107 M CB -0.645 31.536 32.600 -0.699 0.000 2.102 107 M HN 0.980 nan 8.290 nan 0.000 0.463 108 T N 4.502 119.153 114.554 0.161 0.000 2.859 108 T HA 0.651 5.001 4.350 -0.000 0.000 0.281 108 T C -0.369 174.490 174.700 0.266 0.000 1.005 108 T CA -0.687 61.556 62.100 0.239 0.000 1.025 108 T CB 1.601 70.548 68.868 0.132 0.000 0.977 108 T HN 0.672 nan 8.240 nan 0.000 0.458 109 A N 4.769 127.758 122.820 0.281 0.000 2.654 109 A HA 0.586 4.906 4.320 -0.000 0.000 0.345 109 A C -1.661 175.990 177.584 0.111 0.000 1.368 109 A CA -1.600 50.574 52.037 0.227 0.000 0.895 109 A CB 0.098 19.238 19.000 0.233 0.000 1.143 109 A HN 0.484 nan 8.150 nan 0.000 0.490 110 P HA -0.213 nan 4.420 nan 0.000 0.221 110 P C 0.939 178.264 177.300 0.042 0.000 1.160 110 P CA 2.213 65.349 63.100 0.061 0.000 0.933 110 P CB 0.242 31.979 31.700 0.061 0.000 0.793 111 S N -2.700 113.028 115.700 0.047 0.000 2.638 111 S HA 0.626 5.096 4.470 -0.000 0.000 0.302 111 S C 0.554 175.172 174.600 0.031 0.000 1.096 111 S CA -0.270 57.948 58.200 0.029 0.000 0.953 111 S CB 1.618 64.836 63.200 0.030 0.000 1.107 111 S HN 0.109 nan 8.310 nan 0.000 0.503 112 G N 0.550 109.355 108.800 0.008 0.000 4.098 112 G HA2 0.584 4.544 3.960 -0.000 0.000 0.300 112 G HA3 0.584 4.544 3.960 -0.000 0.000 0.300 112 G C 0.114 175.021 174.900 0.012 0.000 1.187 112 G CA -0.006 45.096 45.100 0.003 0.000 0.964 112 G HN 1.036 nan 8.290 nan 0.000 0.559 113 A N 0.438 123.275 122.820 0.029 0.000 2.310 113 A HA 0.691 5.011 4.320 -0.000 0.000 0.299 113 A C 0.821 178.433 177.584 0.047 0.000 1.147 113 A CA -0.236 51.815 52.037 0.024 0.000 0.818 113 A CB 0.807 19.825 19.000 0.029 0.000 1.096 113 A HN 0.743 nan 8.150 nan 0.000 0.495 114 S N 1.588 117.290 115.700 0.002 0.000 2.558 114 S HA 0.189 4.659 4.470 -0.000 0.000 0.293 114 S C 1.064 175.766 174.600 0.170 0.000 1.292 114 S CA 1.053 59.252 58.200 -0.002 0.000 1.063 114 S CB -0.105 62.949 63.200 -0.244 0.000 0.831 114 S HN 1.054 nan 8.310 nan 0.000 0.499 115 R N 1.125 121.845 120.500 0.366 0.000 3.489 115 R HA -0.134 4.206 4.340 -0.000 0.000 0.489 115 R C -0.331 176.098 176.300 0.214 0.000 0.770 115 R CA 1.121 57.439 56.100 0.363 0.000 1.404 115 R CB -2.363 28.125 30.300 0.312 0.000 2.091 115 R HN 0.748 nan 8.270 nan 0.000 0.456 116 T N 1.371 116.033 114.554 0.180 0.000 2.829 116 T HA 0.043 4.393 4.350 -0.000 0.000 0.293 116 T C 0.279 175.071 174.700 0.153 0.000 0.970 116 T CA 0.945 63.129 62.100 0.139 0.000 1.168 116 T CB 1.152 70.092 68.868 0.121 0.000 0.911 116 T HN 0.149 nan 8.240 nan 0.000 0.535 117 T N 5.310 119.936 114.554 0.121 0.000 2.901 117 T HA 0.319 4.669 4.350 -0.000 0.000 0.301 117 T C 0.356 175.142 174.700 0.143 0.000 1.012 117 T CA -0.933 61.242 62.100 0.126 0.000 1.135 117 T CB -0.010 68.905 68.868 0.078 0.000 0.936 117 T HN 0.183 nan 8.240 nan 0.000 0.539 118 L N 4.700 126.011 121.223 0.147 0.000 2.469 118 L HA 0.729 5.069 4.340 -0.000 0.000 0.253 118 L C -0.065 176.886 176.870 0.136 0.000 1.143 118 L CA -0.342 54.574 54.840 0.125 0.000 0.804 118 L CB 0.633 42.700 42.059 0.012 0.000 1.214 118 L HN 0.761 nan 8.230 nan 0.000 0.476 119 L N -0.976 120.309 121.223 0.103 0.000 2.731 119 L HA 0.414 4.753 4.340 -0.000 0.000 0.256 119 L C -1.090 175.835 176.870 0.091 0.000 0.947 119 L CA -0.646 54.267 54.840 0.122 0.000 0.914 119 L CB 1.018 43.175 42.059 0.165 0.000 1.470 119 L HN 0.046 nan 8.230 nan 0.000 0.421 120 L N 1.996 123.277 121.223 0.097 0.000 2.455 120 L HA 0.515 4.855 4.340 -0.000 0.000 0.272 120 L C 0.107 177.021 176.870 0.074 0.000 1.174 120 L CA 0.762 55.661 54.840 0.098 0.000 0.869 120 L CB 0.566 42.685 42.059 0.099 0.000 1.130 120 L HN 0.767 nan 8.230 nan 0.000 0.474 121 E N 1.798 122.036 120.200 0.063 0.000 2.412 121 E HA 0.206 4.556 4.350 -0.000 0.000 0.279 121 E C -0.908 175.707 176.600 0.026 0.000 0.984 121 E CA -1.003 55.425 56.400 0.046 0.000 0.788 121 E CB 1.423 31.155 29.700 0.053 0.000 1.277 121 E HN 0.336 nan 8.360 nan 0.000 0.455 122 N N 1.693 120.402 118.700 0.014 0.000 2.347 122 N HA -0.107 4.633 4.740 -0.000 0.000 0.278 122 N C -0.131 175.368 175.510 -0.019 0.000 1.367 122 N CA 0.352 53.401 53.050 -0.002 0.000 0.898 122 N CB -0.286 38.201 38.487 -0.001 0.000 1.203 122 N HN 0.327 nan 8.380 nan 0.000 0.491 123 N N 2.896 121.571 118.700 -0.043 0.000 2.374 123 N HA -0.072 4.668 4.740 -0.000 0.000 0.269 123 N C 0.637 176.071 175.510 -0.127 0.000 1.310 123 N CA 0.362 53.346 53.050 -0.110 0.000 0.877 123 N CB 0.210 38.605 38.487 -0.154 0.000 1.096 123 N HN 0.617 nan 8.380 nan 0.000 0.484 124 I N -1.423 119.077 120.570 -0.117 0.000 4.439 124 I HA 0.352 4.522 4.170 -0.000 0.000 0.331 124 I C -0.717 175.460 176.117 0.100 0.000 1.345 124 I CA -0.623 60.675 61.300 -0.003 0.000 1.193 124 I CB -0.387 37.615 38.000 0.005 0.000 1.221 124 I HN 0.514 nan 8.210 nan 0.000 0.429 125 H N 1.270 120.315 119.070 -0.041 0.000 3.096 125 H HA 0.119 4.675 4.556 -0.000 0.000 0.350 125 H C -0.219 175.074 175.328 -0.058 0.000 1.321 125 H CA 0.531 56.546 56.048 -0.055 0.000 1.241 125 H CB -1.469 28.243 29.762 -0.085 0.000 1.516 125 H HN 0.691 nan 8.280 nan 0.000 0.452 126 A N 0.575 123.407 122.820 0.020 0.000 2.384 126 A HA 0.863 5.183 4.320 -0.000 0.000 0.312 126 A C 1.280 178.845 177.584 -0.032 0.000 1.113 126 A CA -0.222 51.812 52.037 -0.005 0.000 0.779 126 A CB 1.142 20.141 19.000 -0.001 0.000 1.307 126 A HN 0.720 nan 8.150 nan 0.000 0.436 127 A N 0.588 123.374 122.820 -0.057 0.000 2.076 127 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 127 A C 2.165 179.675 177.584 -0.123 0.000 1.160 127 A CA 2.508 54.495 52.037 -0.083 0.000 0.653 127 A CB -0.982 17.966 19.000 -0.086 0.000 0.801 127 A HN 1.500 nan 8.150 nan 0.000 0.455 128 S N 0.082 115.731 115.700 -0.084 0.000 2.383 128 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 128 S C 1.285 175.852 174.600 -0.055 0.000 1.026 128 S CA 1.104 59.257 58.200 -0.078 0.000 0.981 128 S CB -0.435 62.762 63.200 -0.004 0.000 0.818 128 S HN 0.741 nan 8.310 nan 0.000 0.472 129 Q N 1.677 121.483 119.800 0.010 0.000 2.412 129 Q HA 0.392 4.732 4.340 -0.000 0.000 0.298 129 Q C -0.042 176.007 176.000 0.081 0.000 0.938 129 Q CA -0.252 55.629 55.803 0.129 0.000 0.968 129 Q CB 0.294 29.080 28.738 0.080 0.000 1.187 129 Q HN 0.546 nan 8.270 nan 0.000 0.421 130 G N 0.610 109.315 108.800 -0.159 0.000 2.605 130 G HA2 0.461 4.421 3.960 -0.000 0.000 0.304 130 G HA3 0.461 4.421 3.960 -0.000 0.000 0.304 130 G C -1.634 173.044 174.900 -0.370 0.000 1.333 130 G CA -0.386 44.638 45.100 -0.126 0.000 0.973 130 G HN 0.164 nan 8.290 nan 0.000 0.507 131 W N 0.722 122.043 121.300 0.035 0.000 2.864 131 W HA 0.676 5.336 4.660 -0.000 0.000 0.343 131 W C -0.182 176.367 176.519 0.051 0.000 1.109 131 W CA -0.706 56.658 57.345 0.032 0.000 1.192 131 W CB 2.660 32.110 29.460 -0.016 0.000 1.426 131 W HN 0.378 nan 8.180 nan 0.000 0.529 132 T N 1.866 116.589 114.554 0.282 0.000 2.965 132 T HA 0.292 4.642 4.350 -0.000 0.000 0.306 132 T C -1.236 173.573 174.700 0.181 0.000 0.991 132 T CA -0.579 61.633 62.100 0.187 0.000 1.001 132 T CB 1.090 70.035 68.868 0.129 0.000 0.984 132 T HN 0.370 nan 8.240 nan 0.000 0.446 133 V N 4.329 124.328 119.914 0.142 0.000 2.455 133 V HA 0.845 4.965 4.120 -0.000 0.000 0.273 133 V C -0.235 175.900 176.094 0.067 0.000 1.045 133 V CA 0.391 62.768 62.300 0.129 0.000 0.976 133 V CB 0.349 32.186 31.823 0.024 0.000 0.993 133 V HN 1.083 nan 8.190 nan 0.000 0.475 134 S N 3.142 118.907 115.700 0.109 0.000 2.597 134 S HA 0.386 4.856 4.470 -0.000 0.000 0.274 134 S C -0.154 174.505 174.600 0.098 0.000 1.132 134 S CA -0.238 58.002 58.200 0.067 0.000 0.835 134 S CB 1.052 64.273 63.200 0.036 0.000 1.092 134 S HN 0.671 nan 8.310 nan 0.000 0.457 135 N N 0.520 119.263 118.700 0.070 0.000 2.424 135 N HA 0.129 4.869 4.740 -0.000 0.000 0.178 135 N C -0.514 175.028 175.510 0.052 0.000 1.060 135 N CA 0.555 53.651 53.050 0.077 0.000 0.901 135 N CB 0.139 38.663 38.487 0.062 0.000 0.979 135 N HN 0.682 nan 8.380 nan 0.000 0.451 136 D N 0.565 120.984 120.400 0.030 0.000 2.479 136 D HA 0.022 4.662 4.640 -0.000 0.000 0.218 136 D C 0.633 176.936 176.300 0.005 0.000 1.131 136 D CA -0.441 53.565 54.000 0.010 0.000 0.916 136 D CB 0.605 41.401 40.800 -0.007 0.000 1.022 136 D HN 0.006 nan 8.370 nan 0.000 0.515 137 V N 1.174 121.095 119.914 0.012 0.000 3.602 137 V HA 0.194 4.314 4.120 -0.000 0.000 0.289 137 V C 0.279 176.336 176.094 -0.061 0.000 1.265 137 V CA 0.032 62.332 62.300 -0.001 0.000 1.202 137 V CB -0.856 30.986 31.823 0.032 0.000 1.012 137 V HN 0.351 nan 8.190 nan 0.000 0.431 138 Q N 2.642 122.401 119.800 -0.068 0.000 2.348 138 Q HA 0.455 4.795 4.340 -0.000 0.000 0.265 138 Q C -2.544 173.379 176.000 -0.128 0.000 0.998 138 Q CA -1.734 54.004 55.803 -0.107 0.000 0.831 138 Q CB 2.292 30.988 28.738 -0.070 0.000 1.251 138 Q HN 0.372 nan 8.270 nan 0.000 0.456 139 P HA 0.112 nan 4.420 nan 0.000 0.269 139 P C -0.347 176.890 177.300 -0.106 0.000 1.215 139 P CA -0.192 62.797 63.100 -0.185 0.000 0.780 139 P CB 0.559 32.055 31.700 -0.339 0.000 0.898 140 I N -0.711 119.817 120.570 -0.069 0.000 2.385 140 I HA 0.575 4.745 4.170 -0.000 0.000 0.294 140 I C 0.455 176.561 176.117 -0.018 0.000 0.988 140 I CA -1.165 60.108 61.300 -0.046 0.000 1.265 140 I CB 0.874 38.844 38.000 -0.050 0.000 1.388 140 I HN 0.237 nan 8.210 nan 0.000 0.480 141 A N 4.115 126.930 122.820 -0.009 0.000 2.401 141 A HA 0.745 5.065 4.320 -0.000 0.000 0.259 141 A C 0.218 177.815 177.584 0.021 0.000 1.103 141 A CA 0.064 52.110 52.037 0.014 0.000 0.789 141 A CB 0.249 19.247 19.000 -0.002 0.000 1.035 141 A HN 0.814 nan 8.150 nan 0.000 0.491 142 T N 1.407 115.999 114.554 0.063 0.000 2.957 142 T HA 0.467 4.817 4.350 -0.000 0.000 0.336 142 T C -1.056 173.742 174.700 0.165 0.000 1.462 142 T CA -0.489 61.655 62.100 0.073 0.000 1.073 142 T CB 0.699 69.585 68.868 0.030 0.000 1.319 142 T HN 0.560 nan 8.240 nan 0.000 0.485 143 L N 2.775 124.087 121.223 0.148 0.000 2.307 143 L HA 0.594 4.934 4.340 -0.000 0.000 0.282 143 L C -0.013 177.008 176.870 0.250 0.000 1.051 143 L CA -1.011 53.970 54.840 0.235 0.000 0.804 143 L CB 0.714 42.853 42.059 0.134 0.000 1.197 143 L HN 0.460 nan 8.230 nan 0.000 0.431 144 I N 4.228 125.006 120.570 0.346 0.000 2.224 144 I HA 0.125 4.295 4.170 -0.000 0.000 0.293 144 I C 0.056 176.370 176.117 0.328 0.000 1.155 144 I CA -0.288 61.141 61.300 0.214 0.000 1.297 144 I CB 0.376 38.322 38.000 -0.090 0.000 1.487 144 I HN 0.253 nan 8.210 nan 0.000 0.564 145 V N 6.053 126.124 119.914 0.262 0.000 2.415 145 V HA 0.420 4.540 4.120 -0.000 0.000 0.267 145 V C 1.130 177.347 176.094 0.205 0.000 1.042 145 V CA 0.001 62.429 62.300 0.214 0.000 1.000 145 V CB 0.494 32.387 31.823 0.116 0.000 1.015 145 V HN 0.835 nan 8.190 nan 0.000 0.478 146 G N 2.991 111.871 108.800 0.133 0.000 3.392 146 G HA2 0.252 4.212 3.960 -0.000 0.000 0.188 146 G HA3 0.252 4.212 3.960 -0.000 0.000 0.188 146 G C -0.456 174.304 174.900 -0.233 0.000 1.485 146 G CA -0.468 44.424 45.100 -0.348 0.000 0.943 146 G HN 0.431 nan 8.290 nan 0.000 0.627 147 Y N 2.811 122.832 120.300 -0.464 0.000 2.788 147 Y HA -0.013 4.537 4.550 -0.000 0.000 0.341 147 Y C 1.562 177.383 175.900 -0.132 0.000 1.258 147 Y CA 0.401 58.341 58.100 -0.267 0.000 1.503 147 Y CB -0.063 38.259 38.460 -0.230 0.000 1.325 147 Y HN 0.697 nan 8.280 nan 0.000 0.614 148 N N 2.902 121.353 118.700 -0.416 0.000 2.689 148 N HA -0.325 4.415 4.740 -0.000 0.000 0.263 148 N C -0.073 175.364 175.510 -0.122 0.000 0.987 148 N CA 0.850 53.723 53.050 -0.296 0.000 0.782 148 N CB -1.305 37.020 38.487 -0.270 0.000 0.903 148 N HN 0.810 nan 8.380 nan 0.000 0.547 149 E N -2.230 117.913 120.200 -0.095 0.000 2.551 149 E HA -0.216 4.134 4.350 -0.000 0.000 0.251 149 E C 0.009 176.613 176.600 0.007 0.000 1.210 149 E CA 1.393 57.771 56.400 -0.036 0.000 0.725 149 E CB -0.636 29.041 29.700 -0.037 0.000 1.290 149 E HN 0.761 nan 8.360 nan 0.000 0.413 150 M N -0.514 119.101 119.600 0.026 0.000 2.314 150 M HA 0.267 4.747 4.480 -0.000 0.000 0.342 150 M C -0.449 175.932 176.300 0.135 0.000 1.171 150 M CA -0.410 54.938 55.300 0.080 0.000 1.098 150 M CB 0.963 33.623 32.600 0.100 0.000 1.559 150 M HN 0.080 nan 8.290 nan 0.000 0.459 151 c N 3.858 122.550 118.600 0.154 0.000 2.350 151 c HA 0.416 4.986 4.570 -0.000 0.000 0.348 151 c C -0.098 174.151 174.090 0.265 0.000 1.260 151 c CA -1.046 55.408 56.329 0.207 0.000 1.966 151 c CB 0.415 43.019 42.510 0.157 0.000 2.380 151 c HN 0.736 nan 8.230 nan 0.000 0.535 152 L N 4.219 125.657 121.223 0.359 0.000 2.513 152 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 152 L C 0.139 177.251 176.870 0.405 0.000 1.187 152 L CA 1.275 56.325 54.840 0.350 0.000 0.895 152 L CB -0.042 42.116 42.059 0.166 0.000 1.147 152 L HN 0.663 nan 8.230 nan 0.000 0.483 153 Q N 3.472 123.383 119.800 0.186 0.000 2.309 153 Q HA 0.696 5.036 4.340 -0.000 0.000 0.264 153 Q C -0.972 174.992 176.000 -0.059 0.000 1.008 153 Q CA -0.813 54.993 55.803 0.004 0.000 0.853 153 Q CB 1.947 30.579 28.738 -0.176 0.000 1.314 153 Q HN 0.872 nan 8.270 nan 0.000 0.448 154 A N 3.282 126.015 122.820 -0.145 0.000 2.301 154 A HA 0.432 4.752 4.320 -0.000 0.000 0.312 154 A C -0.169 177.249 177.584 -0.275 0.000 1.182 154 A CA -0.480 51.474 52.037 -0.137 0.000 0.826 154 A CB 0.515 19.339 19.000 -0.294 0.000 1.134 154 A HN 0.849 nan 8.150 nan 0.000 0.501 155 N N 1.450 119.985 118.700 -0.275 0.000 2.019 155 N HA 0.302 5.041 4.740 -0.000 0.000 0.197 155 N C 0.756 176.191 175.510 -0.125 0.000 1.232 155 N CA 0.475 53.367 53.050 -0.263 0.000 1.059 155 N CB -0.239 38.030 38.487 -0.364 0.000 1.352 155 N HN 0.701 nan 8.380 nan 0.000 0.428 156 G N -0.201 108.557 108.800 -0.069 0.000 2.537 156 G HA2 0.257 4.217 3.960 -0.000 0.000 0.323 156 G HA3 0.257 4.217 3.960 -0.000 0.000 0.323 156 G C -0.713 174.178 174.900 -0.015 0.000 1.207 156 G CA -0.354 44.727 45.100 -0.031 0.000 0.976 156 G HN 0.208 nan 8.290 nan 0.000 0.487 157 E N 0.040 120.235 120.200 -0.010 0.000 2.480 157 E HA -0.037 4.313 4.350 -0.000 0.000 0.258 157 E C 0.483 177.088 176.600 0.008 0.000 0.984 157 E CA 0.633 57.031 56.400 -0.002 0.000 0.930 157 E CB -0.054 29.643 29.700 -0.005 0.000 0.936 157 E HN 0.666 nan 8.360 nan 0.000 0.466 158 N N 2.171 120.879 118.700 0.012 0.000 2.972 158 N HA -0.231 4.509 4.740 -0.000 0.000 0.225 158 N C -0.058 175.471 175.510 0.031 0.000 0.883 158 N CA 0.505 53.566 53.050 0.018 0.000 1.010 158 N CB -0.872 37.624 38.487 0.015 0.000 1.052 158 N HN 0.535 nan 8.380 nan 0.000 0.598 159 N N 0.921 119.640 118.700 0.031 0.000 2.445 159 N HA 0.129 4.869 4.740 -0.000 0.000 0.264 159 N C 0.125 175.670 175.510 0.058 0.000 1.227 159 N CA -0.412 52.670 53.050 0.054 0.000 0.963 159 N CB 0.609 39.121 38.487 0.042 0.000 1.188 159 N HN 0.141 nan 8.380 nan 0.000 0.491 160 N N -0.120 118.653 118.700 0.122 0.000 2.255 160 N HA 0.073 4.812 4.740 -0.000 0.000 0.260 160 N C -1.093 174.436 175.510 0.032 0.000 1.288 160 N CA 0.411 53.550 53.050 0.149 0.000 0.894 160 N CB 0.302 38.993 38.487 0.341 0.000 1.033 160 N HN 0.280 nan 8.380 nan 0.000 0.477 161 V N -1.865 118.091 119.914 0.071 0.000 2.719 161 V HA 0.529 4.649 4.120 -0.000 0.000 0.289 161 V C -1.338 174.817 176.094 0.101 0.000 1.167 161 V CA -0.950 61.309 62.300 -0.068 0.000 0.929 161 V CB 0.046 31.851 31.823 -0.030 0.000 1.050 161 V HN 0.792 nan 8.190 nan 0.000 0.448 162 W N 3.628 124.989 121.300 0.102 0.000 3.017 162 W HA 0.953 5.613 4.660 -0.000 0.000 0.341 162 W C -0.803 175.801 176.519 0.143 0.000 1.180 162 W CA -1.847 55.562 57.345 0.107 0.000 1.097 162 W CB 1.413 30.919 29.460 0.078 0.000 1.468 162 W HN 0.462 nan 8.180 nan 0.000 0.584 163 M N 3.106 122.997 119.600 0.484 0.000 2.227 163 M HA 0.246 4.726 4.480 -0.000 0.000 0.349 163 M C -0.429 176.107 176.300 0.393 0.000 1.443 163 M CA -0.002 55.517 55.300 0.365 0.000 1.110 163 M CB -0.121 32.654 32.600 0.292 0.000 1.773 163 M HN 0.383 nan 8.290 nan 0.000 0.463 164 E N 1.845 122.210 120.200 0.274 0.000 2.312 164 E HA 0.280 4.630 4.350 -0.000 0.000 0.267 164 E C -1.247 175.441 176.600 0.147 0.000 0.894 164 E CA -0.748 55.793 56.400 0.235 0.000 0.773 164 E CB 1.246 31.060 29.700 0.189 0.000 1.241 164 E HN 0.475 nan 8.360 nan 0.000 0.432 165 D N 0.744 121.214 120.400 0.116 0.000 2.570 165 D HA -0.042 4.598 4.640 -0.000 0.000 0.243 165 D C -0.176 176.162 176.300 0.063 0.000 1.171 165 D CA 0.567 54.612 54.000 0.076 0.000 0.879 165 D CB 0.017 40.851 40.800 0.057 0.000 1.143 165 D HN 0.261 nan 8.370 nan 0.000 0.511 166 c N 3.271 121.907 118.600 0.059 0.000 2.378 166 c HA 0.017 4.587 4.570 -0.000 0.000 0.395 166 c C 0.604 174.712 174.090 0.030 0.000 1.476 166 c CA 0.328 56.688 56.329 0.051 0.000 1.541 166 c CB -0.474 42.065 42.510 0.047 0.000 2.524 166 c HN 0.552 nan 8.230 nan 0.000 0.595 167 D N 1.306 121.717 120.400 0.019 0.000 2.365 167 D HA 0.205 4.845 4.640 -0.000 0.000 0.235 167 D C 0.399 176.693 176.300 -0.010 0.000 1.368 167 D CA -0.516 53.485 54.000 0.003 0.000 1.001 167 D CB 1.193 41.991 40.800 -0.003 0.000 1.364 167 D HN 0.311 nan 8.370 nan 0.000 0.577 168 V N 2.176 122.086 119.914 -0.007 0.000 3.546 168 V HA 0.035 4.155 4.120 -0.000 0.000 0.272 168 V C 1.565 177.644 176.094 -0.026 0.000 1.228 168 V CA 1.626 63.918 62.300 -0.014 0.000 1.184 168 V CB -1.334 30.485 31.823 -0.007 0.000 0.886 168 V HN 0.665 nan 8.190 nan 0.000 0.508 169 T N -3.514 111.022 114.554 -0.030 0.000 2.987 169 T HA 0.104 4.454 4.350 -0.000 0.000 0.248 169 T C 1.126 175.795 174.700 -0.053 0.000 0.997 169 T CA 0.725 62.803 62.100 -0.036 0.000 1.013 169 T CB 0.033 68.885 68.868 -0.026 0.000 1.077 169 T HN 0.527 nan 8.240 nan 0.000 0.483 170 S N 2.840 118.505 115.700 -0.058 0.000 2.466 170 S HA 0.215 4.685 4.470 -0.000 0.000 0.286 170 S C 1.625 176.148 174.600 -0.127 0.000 1.221 170 S CA -0.162 57.990 58.200 -0.081 0.000 1.091 170 S CB 0.537 63.694 63.200 -0.072 0.000 0.956 170 S HN 0.646 nan 8.310 nan 0.000 0.501 171 V N 3.528 123.361 119.914 -0.135 0.000 2.828 171 V HA -0.151 3.969 4.120 -0.000 0.000 0.260 171 V C 2.061 177.981 176.094 -0.290 0.000 1.101 171 V CA 1.654 63.845 62.300 -0.181 0.000 1.123 171 V CB -1.312 30.425 31.823 -0.142 0.000 0.704 171 V HN 0.901 nan 8.190 nan 0.000 0.493 172 Q N 0.030 119.665 119.800 -0.275 0.000 2.500 172 Q HA -0.044 4.295 4.340 -0.000 0.000 0.213 172 Q C 2.039 177.719 176.000 -0.533 0.000 0.974 172 Q CA 1.233 56.814 55.803 -0.370 0.000 0.918 172 Q CB -0.040 28.548 28.738 -0.249 0.000 0.980 172 Q HN 0.789 nan 8.270 nan 0.000 0.505 173 Q N -0.675 118.860 119.800 -0.442 0.000 2.217 173 Q HA 0.099 4.439 4.340 -0.000 0.000 0.217 173 Q C -0.326 175.339 176.000 -0.558 0.000 0.844 173 Q CA -0.011 55.543 55.803 -0.415 0.000 0.957 173 Q CB 0.832 29.497 28.738 -0.121 0.000 1.127 173 Q HN 0.359 nan 8.270 nan 0.000 0.503 174 Q N 0.723 120.193 119.800 -0.549 0.000 2.361 174 Q HA 0.121 4.461 4.340 -0.000 0.000 0.250 174 Q C -1.242 174.489 176.000 -0.447 0.000 1.023 174 Q CA 0.068 55.658 55.803 -0.355 0.000 0.915 174 Q CB 0.294 28.903 28.738 -0.214 0.000 1.238 174 Q HN 0.153 nan 8.270 nan 0.000 0.451 175 W N 1.218 122.509 121.300 -0.014 0.000 2.469 175 W HA 0.543 5.202 4.660 -0.000 0.000 0.320 175 W C -0.147 176.386 176.519 0.022 0.000 1.086 175 W CA -0.852 56.492 57.345 -0.002 0.000 1.211 175 W CB 1.289 30.738 29.460 -0.017 0.000 1.298 175 W HN 0.499 nan 8.180 nan 0.000 0.525 176 A N 4.596 127.608 122.820 0.321 0.000 2.256 176 A HA 0.605 4.925 4.320 -0.000 0.000 0.317 176 A C -0.809 176.967 177.584 0.320 0.000 1.318 176 A CA -0.719 51.470 52.037 0.252 0.000 0.894 176 A CB 0.100 19.262 19.000 0.269 0.000 1.165 176 A HN 0.738 nan 8.150 nan 0.000 0.525 177 L N 3.510 124.852 121.223 0.198 0.000 2.363 177 L HA 0.246 4.586 4.340 -0.000 0.000 0.286 177 L C -0.439 176.548 176.870 0.195 0.000 1.106 177 L CA -0.035 54.926 54.840 0.202 0.000 0.859 177 L CB -0.378 41.707 42.059 0.044 0.000 1.223 177 L HN 0.647 nan 8.230 nan 0.000 0.446 178 F N 1.647 121.651 119.950 0.090 0.000 2.459 178 F HA 0.006 4.533 4.527 -0.000 0.000 0.346 178 F C 1.399 177.233 175.800 0.057 0.000 1.128 178 F CA -0.097 57.937 58.000 0.057 0.000 1.268 178 F CB 0.979 40.003 39.000 0.039 0.000 1.161 178 F HN 0.538 nan 8.300 nan 0.000 0.583 179 D N -0.040 120.420 120.400 0.099 0.000 2.309 179 D HA -0.181 4.459 4.640 -0.000 0.000 0.212 179 D C 1.104 177.457 176.300 0.089 0.000 0.968 179 D CA 1.045 55.095 54.000 0.082 0.000 0.882 179 D CB -0.282 40.539 40.800 0.034 0.000 0.918 179 D HN 0.479 nan 8.370 nan 0.000 0.503 180 D N -0.005 120.456 120.400 0.103 0.000 2.338 180 D HA -0.048 4.592 4.640 -0.000 0.000 0.239 180 D C 0.449 176.773 176.300 0.040 0.000 1.095 180 D CA -0.073 53.910 54.000 -0.029 0.000 0.888 180 D CB 0.115 40.874 40.800 -0.068 0.000 0.899 180 D HN -0.205 nan 8.370 nan 0.000 0.525 181 R N -0.983 119.603 120.500 0.143 0.000 3.951 181 R HA -0.135 4.205 4.340 -0.000 0.000 0.352 181 R C -0.147 176.280 176.300 0.212 0.000 1.178 181 R CA 1.116 57.337 56.100 0.201 0.000 0.949 181 R CB -3.206 27.187 30.300 0.155 0.000 1.452 181 R HN 0.626 nan 8.270 nan 0.000 0.540 182 T N -2.518 112.163 114.554 0.212 0.000 2.950 182 T HA 0.825 5.175 4.350 -0.000 0.000 0.288 182 T C 0.560 175.420 174.700 0.267 0.000 1.035 182 T CA -0.944 61.277 62.100 0.201 0.000 1.028 182 T CB 2.121 71.026 68.868 0.061 0.000 1.109 182 T HN 0.156 nan 8.240 nan 0.000 0.514 183 I N 2.141 122.853 120.570 0.237 0.000 2.382 183 I HA 0.488 4.658 4.170 -0.000 0.000 0.285 183 I C 0.236 176.453 176.117 0.168 0.000 1.007 183 I CA -1.034 60.376 61.300 0.183 0.000 1.142 183 I CB 1.197 39.175 38.000 -0.036 0.000 1.289 183 I HN 0.605 nan 8.210 nan 0.000 0.453 184 R N 4.418 125.059 120.500 0.235 0.000 2.892 184 R HA 0.722 5.062 4.340 -0.000 0.000 0.265 184 R C -0.967 175.521 176.300 0.312 0.000 1.025 184 R CA -1.152 55.065 56.100 0.195 0.000 0.982 184 R CB 1.687 31.959 30.300 -0.046 0.000 1.185 184 R HN 0.200 nan 8.270 nan 0.000 0.484 185 V N 2.241 122.272 119.914 0.194 0.000 2.485 185 V HA -0.079 4.041 4.120 -0.000 0.000 0.287 185 V C 1.456 177.559 176.094 0.014 0.000 1.022 185 V CA 0.092 62.401 62.300 0.014 0.000 1.067 185 V CB 0.473 32.242 31.823 -0.091 0.000 0.967 185 V HN 0.811 nan 8.190 nan 0.000 0.479 186 N N 5.071 123.759 118.700 -0.020 0.000 2.061 186 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 186 N C 1.725 177.225 175.510 -0.016 0.000 1.030 186 N CA 2.038 55.095 53.050 0.012 0.000 0.856 186 N CB -0.130 38.337 38.487 -0.033 0.000 1.023 186 N HN 0.742 nan 8.380 nan 0.000 0.424 187 N N -0.602 118.052 118.700 -0.076 0.000 2.037 187 N HA -0.075 4.665 4.740 -0.000 0.000 0.196 187 N C -0.671 174.815 175.510 -0.039 0.000 1.034 187 N CA 1.263 54.272 53.050 -0.070 0.000 0.861 187 N CB -0.055 38.367 38.487 -0.108 0.000 1.039 187 N HN 0.134 nan 8.380 nan 0.000 0.427 188 S N 0.121 115.798 115.700 -0.038 0.000 2.524 188 S HA 0.315 4.785 4.470 -0.000 0.000 0.227 188 S C -0.077 174.518 174.600 -0.009 0.000 1.304 188 S CA -0.729 57.459 58.200 -0.021 0.000 1.185 188 S CB 1.337 64.517 63.200 -0.033 0.000 1.104 188 S HN 0.205 nan 8.310 nan 0.000 0.475 189 R N 1.335 121.844 120.500 0.015 0.000 2.386 189 R HA 0.057 4.397 4.340 -0.000 0.000 0.216 189 R C 1.351 177.585 176.300 -0.111 0.000 1.119 189 R CA 0.263 56.354 56.100 -0.015 0.000 1.158 189 R CB -0.684 29.680 30.300 0.108 0.000 1.057 189 R HN 0.673 nan 8.270 nan 0.000 0.489 190 G N 0.944 109.704 108.800 -0.066 0.000 2.662 190 G HA2 0.084 4.044 3.960 -0.000 0.000 0.212 190 G HA3 0.084 4.044 3.960 -0.000 0.000 0.212 190 G C 0.543 175.401 174.900 -0.070 0.000 1.141 190 G CA -0.161 44.895 45.100 -0.074 0.000 0.797 190 G HN 0.217 nan 8.290 nan 0.000 0.531 191 L N -0.250 120.945 121.223 -0.047 0.000 2.333 191 L HA 0.672 5.012 4.340 -0.000 0.000 0.280 191 L C -0.668 176.203 176.870 0.001 0.000 1.004 191 L CA -1.073 53.754 54.840 -0.021 0.000 0.820 191 L CB 1.508 43.568 42.059 0.001 0.000 1.247 191 L HN -0.247 nan 8.230 nan 0.000 0.416 192 c N 1.687 120.284 118.600 -0.005 0.000 2.365 192 c HA 0.479 5.049 4.570 -0.000 0.000 0.349 192 c C 0.880 175.014 174.090 0.074 0.000 1.191 192 c CA -0.772 55.573 56.329 0.027 0.000 2.114 192 c CB 1.773 44.276 42.510 -0.013 0.000 2.367 192 c HN 0.649 nan 8.230 nan 0.000 0.530 193 V N 4.025 124.000 119.914 0.102 0.000 2.416 193 V HA 0.118 4.238 4.120 -0.000 0.000 0.267 193 V C 0.662 176.907 176.094 0.251 0.000 1.007 193 V CA 0.953 63.306 62.300 0.089 0.000 1.102 193 V CB -0.842 30.899 31.823 -0.137 0.000 1.035 193 V HN 1.050 nan 8.190 nan 0.000 0.473 194 T N 3.805 118.437 114.554 0.131 0.000 2.943 194 T HA 0.497 4.847 4.350 -0.000 0.000 0.284 194 T C 0.167 174.920 174.700 0.087 0.000 1.015 194 T CA -0.434 61.716 62.100 0.084 0.000 1.042 194 T CB 1.809 70.685 68.868 0.013 0.000 1.055 194 T HN 0.659 nan 8.240 nan 0.000 0.500 195 S N -0.008 115.693 115.700 0.001 0.000 2.664 195 S HA 0.393 4.863 4.470 -0.000 0.000 0.304 195 S C 0.443 174.977 174.600 -0.109 0.000 1.099 195 S CA -0.700 57.483 58.200 -0.028 0.000 1.003 195 S CB 1.004 64.143 63.200 -0.102 0.000 1.092 195 S HN 0.559 nan 8.310 nan 0.000 0.525 196 N N 0.470 119.112 118.700 -0.096 0.000 2.325 196 N HA 0.366 5.106 4.740 -0.000 0.000 0.182 196 N C 0.299 175.709 175.510 -0.166 0.000 1.088 196 N CA 0.640 53.629 53.050 -0.101 0.000 0.879 196 N CB 0.928 39.392 38.487 -0.038 0.000 0.983 196 N HN 0.750 nan 8.380 nan 0.000 0.471 197 G N -1.576 107.069 108.800 -0.259 0.000 2.548 197 G HA2 0.296 4.256 3.960 -0.000 0.000 0.301 197 G HA3 0.296 4.256 3.960 -0.000 0.000 0.301 197 G C -1.366 173.256 174.900 -0.463 0.000 1.349 197 G CA -0.593 44.315 45.100 -0.321 0.000 0.792 197 G HN 0.121 nan 8.290 nan 0.000 0.481 198 Y N -0.808 119.477 120.300 -0.024 0.000 2.660 198 Y HA 0.551 5.101 4.550 -0.000 0.000 0.254 198 Y C 0.806 176.686 175.900 -0.034 0.000 1.176 198 Y CA -0.296 57.779 58.100 -0.041 0.000 1.195 198 Y CB 1.428 39.854 38.460 -0.057 0.000 1.190 198 Y HN 0.348 nan 8.280 nan 0.000 0.535 199 V N -0.104 119.853 119.914 0.072 0.000 2.769 199 V HA 0.425 4.545 4.120 -0.000 0.000 0.312 199 V C 0.193 176.304 176.094 0.029 0.000 1.058 199 V CA -0.767 61.555 62.300 0.037 0.000 0.952 199 V CB 1.921 33.762 31.823 0.031 0.000 1.019 199 V HN 0.202 nan 8.190 nan 0.000 0.445 200 S N 4.124 119.809 115.700 -0.024 0.000 2.560 200 S HA 0.157 4.627 4.470 -0.000 0.000 0.276 200 S C 0.703 175.418 174.600 0.191 0.000 1.350 200 S CA 0.313 58.508 58.200 -0.009 0.000 1.024 200 S CB 0.230 63.191 63.200 -0.398 0.000 0.864 200 S HN 0.833 nan 8.310 nan 0.000 0.536 201 K N -1.042 119.611 120.400 0.422 0.000 3.529 201 K HA -0.183 4.137 4.320 -0.000 0.000 0.313 201 K C -0.708 175.979 176.600 0.146 0.000 1.316 201 K CA 1.017 57.469 56.287 0.276 0.000 0.988 201 K CB -0.990 31.646 32.500 0.226 0.000 1.252 201 K HN 0.650 nan 8.250 nan 0.000 0.438 202 D N 1.519 121.993 120.400 0.122 0.000 2.450 202 D HA 0.057 4.697 4.640 -0.000 0.000 0.247 202 D C 0.359 176.699 176.300 0.067 0.000 1.162 202 D CA 0.323 54.361 54.000 0.064 0.000 0.879 202 D CB 0.461 41.273 40.800 0.020 0.000 1.163 202 D HN 0.131 nan 8.370 nan 0.000 0.472 203 L N 3.820 125.073 121.223 0.050 0.000 2.453 203 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 203 L C 0.514 177.415 176.870 0.051 0.000 1.182 203 L CA -0.016 54.858 54.840 0.056 0.000 0.858 203 L CB 0.528 42.619 42.059 0.053 0.000 1.120 203 L HN 0.260 nan 8.230 nan 0.000 0.474 204 I N 3.690 124.297 120.570 0.062 0.000 2.577 204 I HA 0.451 4.621 4.170 -0.000 0.000 0.305 204 I C 0.237 176.381 176.117 0.046 0.000 0.986 204 I CA -0.362 60.972 61.300 0.057 0.000 1.189 204 I CB 1.833 39.849 38.000 0.027 0.000 1.355 204 I HN 0.435 nan 8.210 nan 0.000 0.476 205 V N 2.063 122.000 119.914 0.038 0.000 3.870 205 V HA 0.530 4.649 4.120 -0.000 0.000 0.310 205 V C -0.559 175.554 176.094 0.032 0.000 1.501 205 V CA -0.726 61.595 62.300 0.036 0.000 0.934 205 V CB 1.797 33.644 31.823 0.039 0.000 1.140 205 V HN 0.569 nan 8.190 nan 0.000 0.476 206 I N -0.460 120.133 120.570 0.038 0.000 2.900 206 I HA 0.471 4.641 4.170 -0.000 0.000 0.331 206 I C 0.520 176.657 176.117 0.034 0.000 1.427 206 I CA -0.419 60.913 61.300 0.053 0.000 0.836 206 I CB 0.295 38.337 38.000 0.071 0.000 2.115 206 I HN 0.441 nan 8.210 nan 0.000 0.578 207 R N 1.293 121.807 120.500 0.024 0.000 2.995 207 R HA 0.223 4.563 4.340 -0.000 0.000 0.287 207 R C 0.410 176.711 176.300 0.001 0.000 1.168 207 R CA -0.320 55.785 56.100 0.008 0.000 1.183 207 R CB 0.569 30.869 30.300 -0.001 0.000 1.157 207 R HN 0.215 nan 8.270 nan 0.000 0.577 208 K N -0.160 120.234 120.400 -0.011 0.000 2.138 208 K HA 0.096 4.416 4.320 -0.000 0.000 0.251 208 K C -0.933 175.646 176.600 -0.035 0.000 1.015 208 K CA -0.234 56.038 56.287 -0.023 0.000 0.917 208 K CB 0.727 33.213 32.500 -0.024 0.000 1.021 208 K HN 0.458 nan 8.250 nan 0.000 0.485 209 c N 2.832 121.398 118.600 -0.057 0.000 2.325 209 c HA 0.267 4.837 4.570 -0.000 0.000 0.347 209 c C 0.553 174.601 174.090 -0.069 0.000 1.263 209 c CA -0.202 56.079 56.329 -0.080 0.000 1.806 209 c CB -0.082 42.346 42.510 -0.136 0.000 2.405 209 c HN 0.876 nan 8.230 nan 0.000 0.537 210 Q N 0.537 120.301 119.800 -0.060 0.000 2.028 210 Q HA 0.233 4.573 4.340 -0.000 0.000 0.207 210 Q C 1.299 177.271 176.000 -0.047 0.000 0.776 210 Q CA 0.593 56.368 55.803 -0.047 0.000 1.015 210 Q CB 0.810 29.529 28.738 -0.032 0.000 1.215 210 Q HN 1.144 nan 8.270 nan 0.000 0.445 211 G N 1.043 109.807 108.800 -0.062 0.000 2.148 211 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 211 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 211 G C -0.020 174.852 174.900 -0.045 0.000 0.981 211 G CA 0.080 45.144 45.100 -0.060 0.000 0.670 211 G HN 0.232 nan 8.290 nan 0.000 0.528 212 L N 0.160 121.357 121.223 -0.042 0.000 2.499 212 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 212 L C 2.083 178.930 176.870 -0.037 0.000 1.234 212 L CA 1.119 55.943 54.840 -0.028 0.000 0.839 212 L CB 0.468 42.508 42.059 -0.031 0.000 1.104 212 L HN 0.472 nan 8.230 nan 0.000 0.500 213 A N 1.101 123.928 122.820 0.011 0.000 2.178 213 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 213 A C 1.883 179.448 177.584 -0.032 0.000 1.157 213 A CA 1.650 53.701 52.037 0.023 0.000 0.689 213 A CB -0.941 18.111 19.000 0.088 0.000 0.787 213 A HN 0.923 nan 8.150 nan 0.000 0.465 214 T N -2.771 111.732 114.554 -0.086 0.000 3.067 214 T HA -0.013 4.337 4.350 -0.000 0.000 0.257 214 T C 1.315 175.775 174.700 -0.400 0.000 1.105 214 T CA 0.798 62.745 62.100 -0.255 0.000 1.104 214 T CB -0.197 68.521 68.868 -0.249 0.000 0.925 214 T HN 0.632 nan 8.240 nan 0.000 0.498 215 Q N 0.423 120.060 119.800 -0.271 0.000 2.280 215 Q HA 0.261 4.601 4.340 -0.000 0.000 0.202 215 Q C 0.536 176.350 176.000 -0.309 0.000 0.903 215 Q CA -0.179 55.487 55.803 -0.229 0.000 0.948 215 Q CB 0.424 29.112 28.738 -0.084 0.000 1.058 215 Q HN 0.362 nan 8.270 nan 0.000 0.493 216 R N 0.684 120.907 120.500 -0.462 0.000 2.215 216 R HA 0.224 4.564 4.340 -0.000 0.000 0.337 216 R C -1.654 174.347 176.300 -0.498 0.000 1.010 216 R CA -0.232 55.681 56.100 -0.312 0.000 0.871 216 R CB 0.394 30.599 30.300 -0.159 0.000 1.134 216 R HN 0.106 nan 8.270 nan 0.000 0.477 217 W N 5.297 126.550 121.300 -0.079 0.000 2.532 217 W HA 0.277 4.936 4.660 -0.000 0.000 0.321 217 W C -0.556 175.841 176.519 -0.203 0.000 1.037 217 W CA -0.900 56.312 57.345 -0.221 0.000 1.220 217 W CB 1.213 30.414 29.460 -0.432 0.000 1.361 217 W HN 0.380 nan 8.180 nan 0.000 0.468 218 F N 4.338 124.250 119.950 -0.062 0.000 2.411 218 F HA 0.540 5.067 4.527 -0.000 0.000 0.352 218 F C -1.009 174.713 175.800 -0.130 0.000 1.123 218 F CA -2.181 55.797 58.000 -0.036 0.000 1.044 218 F CB 0.352 39.377 39.000 0.041 0.000 1.135 218 F HN 0.153 nan 8.300 nan 0.000 0.461 219 F N 5.397 125.055 119.950 -0.487 0.000 2.462 219 F HA 0.196 4.723 4.527 -0.000 0.000 0.354 219 F C 0.858 176.127 175.800 -0.885 0.000 1.192 219 F CA -0.487 57.208 58.000 -0.508 0.000 1.173 219 F CB -0.475 38.389 39.000 -0.227 0.000 1.402 219 F HN 0.476 nan 8.300 nan 0.000 0.595 220 N N 1.363 119.596 118.700 -0.778 0.000 2.407 220 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 220 N C 1.377 176.793 175.510 -0.156 0.000 1.236 220 N CA 0.510 53.257 53.050 -0.505 0.000 0.879 220 N CB 0.993 39.404 38.487 -0.127 0.000 1.088 220 N HN 0.533 nan 8.380 nan 0.000 0.450 221 S N 1.486 117.160 115.700 -0.043 0.000 2.537 221 S HA -0.158 4.312 4.470 -0.000 0.000 0.240 221 S C 0.880 175.499 174.600 0.031 0.000 0.981 221 S CA 1.068 59.279 58.200 0.018 0.000 0.948 221 S CB -0.200 63.036 63.200 0.060 0.000 0.759 221 S HN 0.718 nan 8.310 nan 0.000 0.531 222 D N 0.073 120.494 120.400 0.035 0.000 2.355 222 D HA 0.202 4.842 4.640 -0.000 0.000 0.218 222 D C 1.463 177.792 176.300 0.048 0.000 1.004 222 D CA 0.766 54.793 54.000 0.045 0.000 0.880 222 D CB -0.692 40.142 40.800 0.056 0.000 0.911 222 D HN 0.635 nan 8.370 nan 0.000 0.528 223 G N -0.066 108.768 108.800 0.056 0.000 2.179 223 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 223 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 223 G C 0.160 175.150 174.900 0.151 0.000 0.990 223 G CA 0.216 45.369 45.100 0.089 0.000 0.646 223 G HN 0.852 nan 8.290 nan 0.000 0.517 224 S N -0.405 115.371 115.700 0.127 0.000 2.475 224 S HA 0.687 5.157 4.470 -0.000 0.000 0.298 224 S C -0.043 174.609 174.600 0.086 0.000 1.119 224 S CA -0.345 57.967 58.200 0.186 0.000 1.085 224 S CB 2.356 65.641 63.200 0.141 0.000 1.028 224 S HN 1.019 nan 8.310 nan 0.000 0.489 225 V N 4.439 124.384 119.914 0.052 0.000 2.299 225 V HA 0.242 4.362 4.120 -0.000 0.000 0.255 225 V C 0.046 176.118 176.094 -0.037 0.000 1.100 225 V CA -0.623 61.529 62.300 -0.247 0.000 0.938 225 V CB -0.025 31.397 31.823 -0.668 0.000 1.139 225 V HN 0.790 nan 8.190 nan 0.000 0.490 226 V N 4.411 124.372 119.914 0.077 0.000 2.546 226 V HA 0.198 4.318 4.120 -0.000 0.000 0.284 226 V C 0.750 177.031 176.094 0.311 0.000 1.050 226 V CA -0.513 61.926 62.300 0.233 0.000 0.981 226 V CB 1.477 33.436 31.823 0.226 0.000 0.990 226 V HN 0.893 nan 8.190 nan 0.000 0.474 227 N N 3.536 122.370 118.700 0.223 0.000 2.470 227 N HA 0.176 4.916 4.740 -0.000 0.000 0.268 227 N C 0.803 176.250 175.510 -0.106 0.000 1.136 227 N CA -0.334 52.597 53.050 -0.199 0.000 0.961 227 N CB 1.249 39.550 38.487 -0.310 0.000 1.067 227 N HN 0.642 nan 8.380 nan 0.000 0.468 228 L N 3.696 124.829 121.223 -0.150 0.000 2.005 228 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 228 L C 2.498 179.129 176.870 -0.398 0.000 1.072 228 L CA 1.333 56.076 54.840 -0.162 0.000 0.744 228 L CB -0.367 41.675 42.059 -0.029 0.000 0.895 228 L HN 0.634 nan 8.230 nan 0.000 0.433 229 K N 0.291 120.482 120.400 -0.348 0.000 1.987 229 K HA -0.167 4.153 4.320 -0.000 0.000 0.216 229 K C 0.921 177.317 176.600 -0.340 0.000 1.051 229 K CA 1.542 57.574 56.287 -0.425 0.000 0.942 229 K CB -0.214 32.124 32.500 -0.270 0.000 0.722 229 K HN 0.289 nan 8.250 nan 0.000 0.444 230 S N -0.366 115.255 115.700 -0.131 0.000 2.438 230 S HA 0.088 4.557 4.470 -0.000 0.000 0.293 230 S C 0.804 175.382 174.600 -0.037 0.000 1.141 230 S CA -0.096 58.079 58.200 -0.043 0.000 1.080 230 S CB 1.260 64.565 63.200 0.176 0.000 0.978 230 S HN 0.434 nan 8.310 nan 0.000 0.479 231 T N 1.796 116.319 114.554 -0.051 0.000 3.093 231 T HA -0.078 4.272 4.350 -0.000 0.000 0.270 231 T C 0.647 175.368 174.700 0.036 0.000 1.170 231 T CA 0.572 62.665 62.100 -0.012 0.000 1.072 231 T CB -0.558 68.299 68.868 -0.019 0.000 0.863 231 T HN 0.635 nan 8.240 nan 0.000 0.562 232 R N 0.782 121.309 120.500 0.045 0.000 2.643 232 R HA 0.529 4.869 4.340 -0.000 0.000 0.270 232 R C -0.165 176.232 176.300 0.161 0.000 1.061 232 R CA -0.218 55.933 56.100 0.085 0.000 1.107 232 R CB 0.577 30.926 30.300 0.083 0.000 0.999 232 R HN 0.179 nan 8.270 nan 0.000 0.460 233 V N 3.115 123.144 119.914 0.191 0.000 2.881 233 V HA 0.421 4.541 4.120 -0.000 0.000 0.316 233 V C 0.199 176.434 176.094 0.236 0.000 1.070 233 V CA -1.198 61.239 62.300 0.227 0.000 0.976 233 V CB 1.724 33.665 31.823 0.198 0.000 1.038 233 V HN 0.817 nan 8.190 nan 0.000 0.446 234 M N 2.579 122.270 119.600 0.152 0.000 2.162 234 M HA 0.693 5.173 4.480 -0.000 0.000 0.356 234 M C -0.784 175.710 176.300 0.322 0.000 1.303 234 M CA 0.182 55.520 55.300 0.063 0.000 1.116 234 M CB 0.603 32.937 32.600 -0.443 0.000 1.632 234 M HN 0.802 nan 8.290 nan 0.000 0.469 235 D N 2.056 122.624 120.400 0.279 0.000 2.652 235 D HA 0.479 5.118 4.640 -0.000 0.000 0.285 235 D C -1.369 175.012 176.300 0.135 0.000 1.173 235 D CA -0.900 53.245 54.000 0.242 0.000 0.981 235 D CB 1.368 42.207 40.800 0.065 0.000 1.440 235 D HN 0.452 nan 8.370 nan 0.000 0.485 236 V N 1.042 120.918 119.914 -0.064 0.000 2.356 236 V HA 0.203 4.323 4.120 -0.000 0.000 0.258 236 V C 0.367 176.356 176.094 -0.175 0.000 1.065 236 V CA -0.779 61.457 62.300 -0.106 0.000 0.935 236 V CB -0.030 31.635 31.823 -0.264 0.000 1.061 236 V HN 0.617 nan 8.190 nan 0.000 0.484 237 K N 4.682 125.021 120.400 -0.102 0.000 2.441 237 K HA -0.129 4.191 4.320 -0.000 0.000 0.273 237 K C 0.830 177.329 176.600 -0.168 0.000 1.090 237 K CA 1.102 57.301 56.287 -0.147 0.000 1.158 237 K CB -0.608 31.848 32.500 -0.073 0.000 0.847 237 K HN 0.755 nan 8.250 nan 0.000 0.483 238 E N 2.634 122.695 120.200 -0.232 0.000 3.562 238 E HA -0.383 3.967 4.350 -0.000 0.000 0.298 238 E C 0.086 176.588 176.600 -0.163 0.000 0.830 238 E CA 1.231 57.520 56.400 -0.183 0.000 1.013 238 E CB -1.163 28.466 29.700 -0.118 0.000 1.510 238 E HN 0.872 nan 8.360 nan 0.000 0.463 239 S N -1.340 114.229 115.700 -0.219 0.000 2.000 239 S HA -0.232 4.238 4.470 -0.000 0.000 0.243 239 S C -0.023 174.566 174.600 -0.019 0.000 1.092 239 S CA 1.136 59.190 58.200 -0.243 0.000 1.426 239 S CB -0.751 62.364 63.200 -0.142 0.000 1.779 239 S HN 0.503 nan 8.310 nan 0.000 0.565 240 D N 2.187 122.571 120.400 -0.026 0.000 2.385 240 D HA 0.294 4.934 4.640 -0.000 0.000 0.260 240 D C 1.096 177.401 176.300 0.007 0.000 1.326 240 D CA 0.428 54.429 54.000 0.003 0.000 1.023 240 D CB 0.446 41.232 40.800 -0.024 0.000 1.083 240 D HN 0.210 nan 8.370 nan 0.000 0.517 241 V N 2.777 122.724 119.914 0.056 0.000 2.546 241 V HA -0.295 3.825 4.120 -0.000 0.000 0.254 241 V C 2.317 178.407 176.094 -0.006 0.000 1.076 241 V CA 2.064 64.404 62.300 0.067 0.000 1.087 241 V CB -0.571 31.320 31.823 0.113 0.000 0.674 241 V HN 0.571 nan 8.190 nan 0.000 0.470 242 S N 0.473 116.151 115.700 -0.036 0.000 2.419 242 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 242 S C 1.824 176.334 174.600 -0.150 0.000 1.016 242 S CA 1.258 59.400 58.200 -0.096 0.000 0.974 242 S CB -0.604 62.555 63.200 -0.068 0.000 0.786 242 S HN 0.572 nan 8.310 nan 0.000 0.492 243 L N 0.590 121.751 121.223 -0.104 0.000 2.261 243 L HA -0.062 4.278 4.340 -0.000 0.000 0.216 243 L C 0.847 177.619 176.870 -0.163 0.000 1.114 243 L CA 0.762 55.537 54.840 -0.109 0.000 0.777 243 L CB -1.043 40.979 42.059 -0.062 0.000 0.910 243 L HN 0.346 nan 8.230 nan 0.000 0.440 244 Q N 0.818 120.496 119.800 -0.204 0.000 2.459 244 Q HA -0.197 4.143 4.340 -0.000 0.000 0.322 244 Q C -0.425 175.617 176.000 0.071 0.000 1.427 244 Q CA 0.853 56.468 55.803 -0.313 0.000 0.861 244 Q CB -1.362 26.764 28.738 -1.020 0.000 1.137 244 Q HN 0.768 nan 8.270 nan 0.000 0.394 245 E N -2.103 118.194 120.200 0.161 0.000 2.481 245 E HA 0.497 4.847 4.350 -0.000 0.000 0.301 245 E C -1.201 175.484 176.600 0.143 0.000 0.948 245 E CA -0.866 55.638 56.400 0.174 0.000 0.804 245 E CB 1.411 31.165 29.700 0.090 0.000 1.265 245 E HN 0.000 nan 8.360 nan 0.000 0.406 246 V N 4.884 124.889 119.914 0.152 0.000 2.483 246 V HA 0.613 4.733 4.120 -0.000 0.000 0.295 246 V C 0.472 176.615 176.094 0.083 0.000 1.035 246 V CA -0.469 61.905 62.300 0.123 0.000 0.896 246 V CB 1.078 32.964 31.823 0.105 0.000 0.986 246 V HN 0.743 nan 8.190 nan 0.000 0.447 247 I N 2.892 123.516 120.570 0.090 0.000 0.000 247 I HA 0.694 4.864 4.170 -0.000 0.000 0.000 247 I C -0.577 175.637 176.117 0.162 0.000 0.000 247 I CA -1.256 60.111 61.300 0.110 0.000 0.000 247 I CB 2.390 40.456 38.000 0.111 0.000 0.000 247 I HN 0.663 nan 8.210 nan 0.000 0.000 248 I N 0.310 120.996 120.570 0.195 0.000 2.396 248 I HA 0.688 4.858 4.170 -0.000 0.000 0.292 248 I C -1.675 174.631 176.117 0.314 0.000 0.999 248 I CA -0.153 61.285 61.300 0.230 0.000 1.310 248 I CB 1.557 39.664 38.000 0.177 0.000 1.404 248 I HN 0.617 nan 8.210 nan 0.000 0.496 249 F N 6.354 126.351 119.950 0.079 0.000 2.672 249 F HA 0.509 5.036 4.527 -0.000 0.000 0.311 249 F C -2.542 173.291 175.800 0.055 0.000 1.113 249 F CA -1.823 56.210 58.000 0.055 0.000 0.996 249 F CB 2.118 41.141 39.000 0.039 0.000 1.286 249 F HN 0.400 nan 8.300 nan 0.000 0.441 250 P HA 0.023 nan 4.420 nan 0.000 0.259 250 P C -0.782 176.567 177.300 0.082 0.000 1.163 250 P CA 0.285 63.320 63.100 -0.109 0.000 0.760 250 P CB 0.140 31.685 31.700 -0.257 0.000 0.762 251 A N 3.775 126.643 122.820 0.079 0.000 2.561 251 A HA 0.157 4.476 4.320 -0.000 0.000 0.251 251 A C 1.513 179.152 177.584 0.091 0.000 1.062 251 A CA 0.806 52.903 52.037 0.100 0.000 0.761 251 A CB -0.612 18.439 19.000 0.085 0.000 0.986 251 A HN 0.662 nan 8.150 nan 0.000 0.510 252 T N -0.150 114.465 114.554 0.102 0.000 3.001 252 T HA 0.416 4.766 4.350 -0.000 0.000 0.251 252 T C 1.327 176.061 174.700 0.057 0.000 1.040 252 T CA 1.078 63.228 62.100 0.083 0.000 0.985 252 T CB -0.064 68.862 68.868 0.096 0.000 1.011 252 T HN 2.385 nan 8.240 nan 0.000 0.509 253 G N 1.687 110.520 108.800 0.055 0.000 2.143 253 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.248 253 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.248 253 G C -0.177 174.740 174.900 0.028 0.000 0.991 253 G CA -0.031 45.094 45.100 0.042 0.000 0.689 253 G HN 0.634 nan 8.290 nan 0.000 0.522 254 N N 0.092 118.805 118.700 0.021 0.000 2.489 254 N HA 0.484 5.224 4.740 -0.000 0.000 0.284 254 N C -0.792 174.712 175.510 -0.011 0.000 1.158 254 N CA -1.663 51.391 53.050 0.008 0.000 0.965 254 N CB 1.737 40.223 38.487 -0.002 0.000 1.195 254 N HN -0.027 nan 8.380 nan 0.000 0.506 255 P HA -0.148 nan 4.420 nan 0.000 0.217 255 P C 0.536 177.828 177.300 -0.012 0.000 1.148 255 P CA 1.278 64.402 63.100 0.039 0.000 0.828 255 P CB 0.111 31.886 31.700 0.125 0.000 0.783 256 N N -0.213 118.387 118.700 -0.167 0.000 2.609 256 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 256 N C 1.263 176.519 175.510 -0.423 0.000 1.157 256 N CA 0.686 53.358 53.050 -0.631 0.000 0.918 256 N CB -0.590 37.374 38.487 -0.871 0.000 0.978 256 N HN 0.342 nan 8.380 nan 0.000 0.448 257 Q N -0.758 118.884 119.800 -0.263 0.000 2.164 257 Q HA 0.200 4.540 4.340 -0.000 0.000 0.226 257 Q C -0.262 175.610 176.000 -0.213 0.000 0.813 257 Q CA -0.223 55.506 55.803 -0.124 0.000 0.978 257 Q CB 0.898 29.652 28.738 0.027 0.000 1.149 257 Q HN 0.427 nan 8.270 nan 0.000 0.489 258 Q N -0.202 119.376 119.800 -0.370 0.000 2.259 258 Q HA 0.224 4.564 4.340 -0.000 0.000 0.249 258 Q C -1.314 174.317 176.000 -0.615 0.000 0.914 258 Q CA 0.269 55.902 55.803 -0.282 0.000 0.904 258 Q CB 0.906 29.562 28.738 -0.137 0.000 1.213 258 Q HN 0.074 nan 8.270 nan 0.000 0.428 259 W N 1.108 122.416 121.300 0.014 0.000 3.129 259 W HA 0.408 5.068 4.660 -0.000 0.000 0.333 259 W C -0.580 175.949 176.519 0.016 0.000 1.141 259 W CA -0.805 56.545 57.345 0.009 0.000 1.224 259 W CB 1.429 30.879 29.460 -0.018 0.000 1.393 259 W HN 0.414 nan 8.180 nan 0.000 0.499 260 R N 1.260 121.897 120.500 0.229 0.000 2.439 260 R HA 0.524 4.864 4.340 -0.000 0.000 0.310 260 R C -0.556 175.810 176.300 0.109 0.000 0.955 260 R CA -0.284 55.891 56.100 0.125 0.000 0.853 260 R CB 1.442 31.784 30.300 0.070 0.000 1.171 260 R HN 0.356 nan 8.270 nan 0.000 0.449 261 T N 3.915 118.496 114.554 0.045 0.000 2.782 261 T HA 0.236 4.586 4.350 -0.000 0.000 0.298 261 T C -0.590 174.108 174.700 -0.003 0.000 0.944 261 T CA -0.486 61.613 62.100 -0.002 0.000 1.001 261 T CB 0.320 69.106 68.868 -0.138 0.000 0.932 261 T HN 0.501 nan 8.240 nan 0.000 0.524 262 Q N 3.718 123.536 119.800 0.030 0.000 2.241 262 Q HA 0.357 4.697 4.340 -0.000 0.000 0.254 262 Q C 0.963 176.971 176.000 0.013 0.000 0.917 262 Q CA -0.553 55.261 55.803 0.019 0.000 0.919 262 Q CB 1.877 30.634 28.738 0.031 0.000 1.237 262 Q HN 0.784 nan 8.270 nan 0.000 0.434 263 V N 0.610 120.523 119.914 -0.002 0.000 4.082 263 V HA -0.038 4.082 4.120 -0.000 0.000 0.299 263 V C -1.770 174.325 176.094 0.001 0.000 1.089 263 V CA -1.022 61.274 62.300 -0.006 0.000 1.204 263 V CB -1.454 30.362 31.823 -0.012 0.000 1.149 263 V HN 0.675 nan 8.190 nan 0.000 0.482 264 P HA 0.000 nan 4.420 nan 0.000 0.216 264 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 264 P CB 0.000 31.693 31.700 -0.012 0.000 0.726