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 1t4m_1_A DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASFNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKNLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK ALPGTDPNQK ILYTSIYSSD DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHIGLLYS SQVYSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.316 175.328 -0.019 0.000 0.993 3 H CA 0.000 55.963 56.048 -0.142 0.000 1.023 3 H CB 0.000 29.557 29.762 -0.342 0.000 1.292 4 N N 2.153 120.959 118.700 0.175 0.000 2.444 4 N HA 0.152 4.880 4.740 -0.020 0.000 0.255 4 N C -2.440 173.167 175.510 0.162 0.000 1.255 4 N CA -1.377 51.745 53.050 0.120 0.000 0.933 4 N CB 0.338 38.879 38.487 0.089 0.000 1.143 4 N HN 0.277 nan 8.380 nan 0.000 0.453 5 P HA 0.097 nan 4.420 nan 0.000 0.272 5 P C -0.559 176.833 177.300 0.154 0.000 1.223 5 P CA -0.138 63.062 63.100 0.167 0.000 0.784 5 P CB 0.672 32.435 31.700 0.106 0.000 0.923 6 V N 3.304 123.327 119.914 0.181 0.000 2.398 6 V HA 0.247 4.355 4.120 -0.020 0.000 0.286 6 V C 0.095 176.243 176.094 0.091 0.000 1.026 6 V CA -0.543 61.815 62.300 0.096 0.000 0.868 6 V CB 1.852 33.690 31.823 0.026 0.000 0.982 6 V HN 0.205 nan 8.190 nan 0.000 0.443 7 V N 6.577 126.516 119.914 0.041 0.000 2.370 7 V HA 0.467 4.575 4.120 -0.020 0.000 0.283 7 V C 0.015 176.037 176.094 -0.120 0.000 1.023 7 V CA -0.326 62.006 62.300 0.053 0.000 0.857 7 V CB 1.483 33.362 31.823 0.092 0.000 0.985 7 V HN 0.835 nan 8.190 nan 0.000 0.443 8 M N 5.351 124.776 119.600 -0.291 0.000 2.268 8 M HA 0.556 5.024 4.480 -0.020 0.000 0.344 8 M C -0.962 174.943 176.300 -0.658 0.000 1.106 8 M CA -0.585 54.257 55.300 -0.765 0.000 1.010 8 M CB 1.934 33.649 32.600 -1.475 0.000 1.649 8 M HN 0.341 nan 8.290 nan 0.000 0.443 9 V N 2.778 122.449 119.914 -0.404 0.000 2.378 9 V HA 0.298 4.406 4.120 -0.020 0.000 0.288 9 V C -0.292 175.968 176.094 0.277 0.000 1.016 9 V CA -0.919 61.309 62.300 -0.121 0.000 0.840 9 V CB 0.547 32.363 31.823 -0.012 0.000 0.994 9 V HN 0.917 nan 8.190 nan 0.000 0.431 10 H N 2.688 121.957 119.070 0.331 0.000 2.597 10 H HA 0.787 5.331 4.556 -0.020 0.000 0.370 10 H C 0.528 176.016 175.328 0.266 0.000 1.281 10 H CA 0.178 56.436 56.048 0.350 0.000 1.422 10 H CB 0.829 30.711 29.762 0.200 0.000 1.524 10 H HN 0.653 nan 8.280 nan 0.000 0.607 11 G N -0.214 108.832 108.800 0.411 0.000 2.702 11 G HA2 0.388 4.336 3.960 -0.020 0.000 0.254 11 G HA3 0.388 4.336 3.960 -0.020 0.000 0.254 11 G C -0.308 174.773 174.900 0.301 0.000 1.380 11 G CA -1.221 44.013 45.100 0.224 0.000 1.042 11 G HN 0.733 nan 8.290 nan 0.000 0.557 12 I N 1.203 121.854 120.570 0.134 0.000 2.741 12 I HA 0.174 4.332 4.170 -0.020 0.000 0.288 12 I C 1.623 177.805 176.117 0.108 0.000 1.192 12 I CA 1.635 62.994 61.300 0.098 0.000 1.426 12 I CB 0.431 38.449 38.000 0.031 0.000 1.367 12 I HN 0.886 nan 8.210 nan 0.000 0.563 13 G N 4.220 113.076 108.800 0.094 0.000 2.175 13 G HA2 -0.214 3.735 3.960 -0.020 0.000 0.265 13 G HA3 -0.214 3.735 3.960 -0.020 0.000 0.265 13 G C 0.512 175.419 174.900 0.013 0.000 0.979 13 G CA 0.167 45.300 45.100 0.054 0.000 0.663 13 G HN 1.019 nan 8.290 nan 0.000 0.533 14 G N -1.058 107.739 108.800 -0.006 0.000 2.532 14 G HA2 0.943 4.891 3.960 -0.020 0.000 0.291 14 G HA3 0.943 4.891 3.960 -0.020 0.000 0.291 14 G C -0.042 174.444 174.900 -0.691 0.000 1.349 14 G CA 0.319 45.310 45.100 -0.182 0.000 1.038 14 G HN 1.668 nan 8.290 nan 0.000 0.518 15 A N -1.804 120.644 122.820 -0.620 0.000 2.602 15 A HA 0.624 4.932 4.320 -0.020 0.000 0.290 15 A C 1.102 178.513 177.584 -0.289 0.000 1.114 15 A CA 0.549 52.230 52.037 -0.593 0.000 0.683 15 A CB 0.695 19.568 19.000 -0.213 0.000 1.281 15 A HN 1.524 nan 8.150 nan 0.000 0.416 16 S N -0.283 115.224 115.700 -0.320 0.000 2.400 16 S HA -0.158 4.301 4.470 -0.020 0.000 0.232 16 S C 1.398 175.978 174.600 -0.034 0.000 1.025 16 S CA 2.128 60.247 58.200 -0.136 0.000 0.993 16 S CB -0.781 62.223 63.200 -0.326 0.000 0.808 16 S HN 0.668 nan 8.310 nan 0.000 0.478 17 F N 3.181 123.165 119.950 0.055 0.000 2.250 17 F HA -0.023 4.492 4.527 -0.020 0.000 0.301 17 F C 2.161 177.983 175.800 0.037 0.000 1.077 17 F CA 0.393 58.420 58.000 0.045 0.000 1.348 17 F CB -1.300 37.705 39.000 0.009 0.000 1.040 17 F HN 0.203 nan 8.300 nan 0.000 0.509 18 N N -0.256 118.502 118.700 0.096 0.000 2.430 18 N HA -0.171 4.557 4.740 -0.020 0.000 0.186 18 N C 1.120 176.424 175.510 -0.344 0.000 1.032 18 N CA 0.955 53.918 53.050 -0.144 0.000 0.893 18 N CB -0.608 37.640 38.487 -0.398 0.000 0.957 18 N HN 0.241 nan 8.380 nan 0.000 0.442 19 F N 0.121 120.091 119.950 0.033 0.000 2.645 19 F HA 0.367 4.883 4.527 -0.019 0.000 0.300 19 F C 1.795 177.623 175.800 0.046 0.000 1.115 19 F CA -0.546 57.453 58.000 -0.003 0.000 1.355 19 F CB -0.282 38.702 39.000 -0.027 0.000 1.026 19 F HN -0.060 nan 8.300 nan 0.000 0.536 20 A N 0.566 123.521 122.820 0.225 0.000 1.883 20 A HA -0.117 4.191 4.320 -0.020 0.000 0.217 20 A C 2.618 180.295 177.584 0.154 0.000 1.186 20 A CA 2.033 54.181 52.037 0.185 0.000 0.624 20 A CB -1.335 17.771 19.000 0.176 0.000 0.822 20 A HN 0.435 nan 8.150 nan 0.000 0.444 21 G N -0.057 108.879 108.800 0.228 0.000 2.433 21 G HA2 -0.203 3.745 3.960 -0.020 0.000 0.216 21 G HA3 -0.203 3.745 3.960 -0.020 0.000 0.216 21 G C 1.538 176.414 174.900 -0.041 0.000 1.186 21 G CA 1.168 46.395 45.100 0.213 0.000 0.779 21 G HN 0.484 nan 8.290 nan 0.000 0.543 22 I N 0.320 120.916 120.570 0.043 0.000 2.286 22 I HA -0.144 4.014 4.170 -0.020 0.000 0.248 22 I C 2.830 178.909 176.117 -0.064 0.000 1.115 22 I CA 1.141 62.418 61.300 -0.039 0.000 1.392 22 I CB -0.152 37.943 38.000 0.158 0.000 1.065 22 I HN 0.124 nan 8.210 nan 0.000 0.418 23 K N 0.455 120.861 120.400 0.009 0.000 2.026 23 K HA -0.113 4.195 4.320 -0.020 0.000 0.208 23 K C 2.346 178.917 176.600 -0.049 0.000 1.048 23 K CA 1.699 57.972 56.287 -0.023 0.000 0.929 23 K CB -0.184 32.330 32.500 0.024 0.000 0.713 23 K HN 0.172 nan 8.250 nan 0.000 0.439 24 S N 0.559 116.240 115.700 -0.031 0.000 2.370 24 S HA -0.195 4.263 4.470 -0.020 0.000 0.226 24 S C 1.768 176.315 174.600 -0.088 0.000 1.033 24 S CA 1.310 59.487 58.200 -0.038 0.000 1.011 24 S CB -0.428 62.769 63.200 -0.005 0.000 0.852 24 S HN 0.339 nan 8.310 nan 0.000 0.457 25 Y N 2.316 122.425 120.300 -0.319 0.000 2.145 25 Y HA -0.094 4.445 4.550 -0.018 0.000 0.286 25 Y C 1.879 177.627 175.900 -0.253 0.000 1.145 25 Y CA 1.293 59.153 58.100 -0.400 0.000 1.148 25 Y CB -0.495 37.426 38.460 -0.899 0.000 0.981 25 Y HN 0.139 nan 8.280 nan 0.000 0.507 26 L N -1.196 119.833 121.223 -0.323 0.000 2.083 26 L HA -0.205 4.123 4.340 -0.020 0.000 0.209 26 L C 2.336 179.159 176.870 -0.079 0.000 1.083 26 L CA 0.975 55.579 54.840 -0.393 0.000 0.752 26 L CB -0.699 41.044 42.059 -0.525 0.000 0.899 26 L HN 0.134 nan 8.230 nan 0.000 0.433 27 V N -0.225 119.656 119.914 -0.054 0.000 2.427 27 V HA -0.233 3.875 4.120 -0.020 0.000 0.248 27 V C 2.613 178.701 176.094 -0.011 0.000 1.051 27 V CA 1.932 64.248 62.300 0.026 0.000 1.048 27 V CB -0.340 31.486 31.823 0.005 0.000 0.666 27 V HN 0.633 nan 8.190 nan 0.000 0.456 28 S N -0.849 114.789 115.700 -0.103 0.000 2.515 28 S HA -0.129 4.329 4.470 -0.020 0.000 0.231 28 S C 1.599 176.120 174.600 -0.131 0.000 0.987 28 S CA 0.737 58.871 58.200 -0.111 0.000 0.936 28 S CB -0.152 62.969 63.200 -0.132 0.000 0.766 28 S HN 0.578 nan 8.310 nan 0.000 0.528 29 Q N 0.115 119.828 119.800 -0.146 0.000 2.219 29 Q HA 0.331 4.659 4.340 -0.020 0.000 0.209 29 Q C 1.272 177.389 176.000 0.195 0.000 0.854 29 Q CA 0.642 56.425 55.803 -0.033 0.000 0.960 29 Q CB 0.838 29.471 28.738 -0.175 0.000 1.116 29 Q HN 0.760 nan 8.270 nan 0.000 0.500 30 G N -0.619 108.287 108.800 0.176 0.000 2.255 30 G HA2 -0.162 3.787 3.960 -0.020 0.000 0.196 30 G HA3 -0.162 3.787 3.960 -0.020 0.000 0.196 30 G C -0.177 174.798 174.900 0.124 0.000 0.998 30 G CA -0.633 44.530 45.100 0.104 0.000 0.656 30 G HN 0.189 nan 8.290 nan 0.000 0.490 31 W N 2.054 123.383 121.300 0.048 0.000 2.190 31 W HA 0.544 5.199 4.660 -0.009 0.000 0.330 31 W C 0.423 176.964 176.519 0.037 0.000 1.299 31 W CA 0.321 57.726 57.345 0.100 0.000 1.215 31 W CB 0.982 30.446 29.460 0.007 0.000 1.147 31 W HN 0.112 nan 8.180 nan 0.000 0.563 32 S N 2.850 118.669 115.700 0.198 0.000 2.510 32 S HA 0.035 4.493 4.470 -0.020 0.000 0.279 32 S C 1.426 176.089 174.600 0.104 0.000 1.284 32 S CA -0.525 57.738 58.200 0.105 0.000 1.059 32 S CB 0.864 64.100 63.200 0.060 0.000 0.901 32 S HN 0.413 nan 8.310 nan 0.000 0.491 33 R N 2.353 122.884 120.500 0.052 0.000 2.152 33 R HA -0.126 4.202 4.340 -0.020 0.000 0.232 33 R C 0.542 176.816 176.300 -0.043 0.000 1.117 33 R CA 1.640 57.746 56.100 0.010 0.000 0.981 33 R CB -0.644 29.654 30.300 -0.002 0.000 0.870 33 R HN 0.593 nan 8.270 nan 0.000 0.451 34 D N 0.357 120.741 120.400 -0.027 0.000 2.340 34 D HA -0.030 4.598 4.640 -0.020 0.000 0.220 34 D C 0.709 176.991 176.300 -0.029 0.000 1.039 34 D CA 0.273 54.234 54.000 -0.066 0.000 0.866 34 D CB 0.184 40.979 40.800 -0.009 0.000 0.913 34 D HN 0.065 nan 8.370 nan 0.000 0.523 35 K N 0.252 120.678 120.400 0.043 0.000 2.414 35 K HA 0.285 4.593 4.320 -0.020 0.000 0.204 35 K C -0.062 176.656 176.600 0.197 0.000 1.026 35 K CA -0.206 56.198 56.287 0.195 0.000 1.108 35 K CB 1.180 33.796 32.500 0.193 0.000 0.855 35 K HN 0.248 nan 8.250 nan 0.000 0.517 36 L N 1.308 122.504 121.223 -0.045 0.000 2.319 36 L HA 0.422 4.751 4.340 -0.020 0.000 0.281 36 L C -0.978 175.751 176.870 -0.236 0.000 1.005 36 L CA -0.968 53.850 54.840 -0.036 0.000 0.828 36 L CB 0.721 42.752 42.059 -0.047 0.000 1.227 36 L HN -0.062 nan 8.230 nan 0.000 0.415 37 Y N 1.642 121.953 120.300 0.019 0.000 2.485 37 Y HA 0.758 5.295 4.550 -0.021 0.000 0.345 37 Y C 0.082 176.027 175.900 0.075 0.000 0.998 37 Y CA -0.938 57.216 58.100 0.090 0.000 1.059 37 Y CB 2.361 40.877 38.460 0.094 0.000 1.234 37 Y HN 0.534 nan 8.280 nan 0.000 0.461 38 A N 2.068 125.014 122.820 0.210 0.000 2.353 38 A HA 0.619 4.928 4.320 -0.020 0.000 0.299 38 A C -1.188 176.191 177.584 -0.341 0.000 1.089 38 A CA -0.719 51.260 52.037 -0.096 0.000 0.736 38 A CB 0.989 19.939 19.000 -0.084 0.000 1.195 38 A HN 0.630 nan 8.150 nan 0.000 0.447 39 V N 1.813 121.219 119.914 -0.845 0.000 3.185 39 V HA 0.326 4.434 4.120 -0.020 0.000 0.305 39 V C -0.592 175.043 176.094 -0.765 0.000 1.090 39 V CA 0.042 61.487 62.300 -1.425 0.000 1.107 39 V CB 1.311 32.135 31.823 -1.665 0.000 1.061 39 V HN 0.845 nan 8.190 nan 0.000 0.480 40 D N 3.518 123.521 120.400 -0.662 0.000 2.473 40 D HA 0.295 4.923 4.640 -0.020 0.000 0.253 40 D C -1.062 175.130 176.300 -0.179 0.000 1.233 40 D CA -0.071 53.771 54.000 -0.263 0.000 0.908 40 D CB 1.244 41.935 40.800 -0.181 0.000 1.170 40 D HN 0.303 nan 8.370 nan 0.000 0.558 41 F N 2.293 122.312 119.950 0.116 0.000 2.412 41 F HA 0.151 4.666 4.527 -0.020 0.000 0.348 41 F C 1.848 177.642 175.800 -0.012 0.000 1.102 41 F CA -0.920 57.021 58.000 -0.098 0.000 1.196 41 F CB 0.563 39.407 39.000 -0.260 0.000 1.144 41 F HN 0.477 nan 8.300 nan 0.000 0.541 42 W N 0.570 122.002 121.300 0.220 0.000 2.518 42 W HA 0.003 4.651 4.660 -0.020 0.000 0.273 42 W C 0.011 176.594 176.519 0.108 0.000 1.247 42 W CA 0.266 57.684 57.345 0.123 0.000 1.288 42 W CB -0.507 28.999 29.460 0.077 0.000 1.107 42 W HN 0.389 nan 8.180 nan 0.000 0.586 43 D N 2.642 122.627 120.400 -0.691 0.000 2.416 43 D HA 0.071 4.700 4.640 -0.020 0.000 0.240 43 D C 1.072 177.242 176.300 -0.216 0.000 1.250 43 D CA 0.239 53.830 54.000 -0.682 0.000 0.967 43 D CB 0.819 40.850 40.800 -1.282 0.000 1.059 43 D HN 0.007 nan 8.370 nan 0.000 0.512 44 K N 1.001 121.396 120.400 -0.008 0.000 2.281 44 K HA -0.138 4.170 4.320 -0.020 0.000 0.203 44 K C 1.739 178.339 176.600 -0.001 0.000 1.046 44 K CA 1.528 57.839 56.287 0.039 0.000 0.938 44 K CB -0.074 32.468 32.500 0.071 0.000 0.737 44 K HN 0.490 nan 8.250 nan 0.000 0.458 45 T N -2.689 111.831 114.554 -0.056 0.000 3.100 45 T HA 0.127 4.465 4.350 -0.020 0.000 0.253 45 T C 1.318 175.946 174.700 -0.121 0.000 1.118 45 T CA 0.236 62.297 62.100 -0.066 0.000 1.058 45 T CB 0.090 68.924 68.868 -0.055 0.000 0.953 45 T HN 0.294 nan 8.240 nan 0.000 0.515 46 G N 2.633 111.314 108.800 -0.199 0.000 2.305 46 G HA2 -0.257 3.691 3.960 -0.020 0.000 0.287 46 G HA3 -0.257 3.691 3.960 -0.020 0.000 0.287 46 G C 0.178 174.878 174.900 -0.332 0.000 1.036 46 G CA 0.467 45.389 45.100 -0.297 0.000 0.887 46 G HN 1.170 nan 8.290 nan 0.000 0.505 47 T N -2.570 111.786 114.554 -0.331 0.000 2.899 47 T HA 0.398 4.736 4.350 -0.020 0.000 0.295 47 T C 1.497 175.962 174.700 -0.392 0.000 1.033 47 T CA 0.070 62.001 62.100 -0.282 0.000 1.084 47 T CB 1.218 69.981 68.868 -0.174 0.000 0.979 47 T HN 0.044 nan 8.240 nan 0.000 0.532 48 N N 0.323 118.775 118.700 -0.413 0.000 2.120 48 N HA -0.114 4.615 4.740 -0.020 0.000 0.188 48 N C 1.370 176.458 175.510 -0.703 0.000 1.024 48 N CA 1.137 53.767 53.050 -0.701 0.000 0.852 48 N CB -0.846 37.027 38.487 -1.024 0.000 1.003 48 N HN 0.770 nan 8.380 nan 0.000 0.424 49 Y N 2.106 122.088 120.300 -0.530 0.000 2.151 49 Y HA -0.174 4.364 4.550 -0.019 0.000 0.284 49 Y C 1.862 177.671 175.900 -0.151 0.000 1.166 49 Y CA 1.623 59.567 58.100 -0.260 0.000 1.163 49 Y CB -0.287 38.094 38.460 -0.132 0.000 0.974 49 Y HN 0.101 nan 8.280 nan 0.000 0.511 50 N N -0.267 118.242 118.700 -0.318 0.000 2.278 50 N HA -0.088 4.641 4.740 -0.020 0.000 0.181 50 N C 1.414 176.655 175.510 -0.449 0.000 1.023 50 N CA 1.353 54.178 53.050 -0.375 0.000 0.862 50 N CB -0.610 37.575 38.487 -0.503 0.000 1.003 50 N HN 0.543 nan 8.380 nan 0.000 0.431 51 N N 0.527 118.846 118.700 -0.635 0.000 2.270 51 N HA -0.054 4.674 4.740 -0.020 0.000 0.181 51 N C 1.856 177.141 175.510 -0.374 0.000 1.016 51 N CA 0.650 53.188 53.050 -0.853 0.000 0.870 51 N CB -0.032 37.521 38.487 -1.556 0.000 0.979 51 N HN 0.189 nan 8.380 nan 0.000 0.431 52 G N 2.479 111.160 108.800 -0.199 0.000 2.514 52 G HA2 -0.205 3.743 3.960 -0.020 0.000 0.217 52 G HA3 -0.205 3.743 3.960 -0.020 0.000 0.217 52 G C -0.810 174.160 174.900 0.118 0.000 1.198 52 G CA 0.795 45.985 45.100 0.150 0.000 0.780 52 G HN 0.289 nan 8.290 nan 0.000 0.565 53 P HA -0.008 nan 4.420 nan 0.000 0.217 53 P C 2.123 179.468 177.300 0.075 0.000 1.150 53 P CA 0.685 63.829 63.100 0.072 0.000 0.832 53 P CB -0.042 31.676 31.700 0.030 0.000 0.787 54 V N -0.400 119.570 119.914 0.094 0.000 2.295 54 V HA -0.215 3.893 4.120 -0.020 0.000 0.246 54 V C 2.351 178.529 176.094 0.139 0.000 1.049 54 V CA 1.551 63.954 62.300 0.171 0.000 1.024 54 V CB -1.234 30.755 31.823 0.275 0.000 0.648 54 V HN 0.063 nan 8.190 nan 0.000 0.447 55 L N 0.250 121.547 121.223 0.122 0.000 2.042 55 L HA -0.150 4.179 4.340 -0.020 0.000 0.210 55 L C 2.665 179.352 176.870 -0.306 0.000 1.076 55 L CA 2.402 57.205 54.840 -0.062 0.000 0.749 55 L CB -0.904 41.082 42.059 -0.121 0.000 0.893 55 L HN 0.368 nan 8.230 nan 0.000 0.432 56 S N -0.594 114.910 115.700 -0.328 0.000 2.353 56 S HA -0.245 4.214 4.470 -0.020 0.000 0.222 56 S C 2.201 176.780 174.600 -0.036 0.000 1.035 56 S CA 1.579 59.651 58.200 -0.214 0.000 1.025 56 S CB -0.247 63.017 63.200 0.106 0.000 0.902 56 S HN 0.554 nan 8.310 nan 0.000 0.440 57 R N -0.939 119.577 120.500 0.027 0.000 2.096 57 R HA -0.041 4.287 4.340 -0.020 0.000 0.235 57 R C 2.140 178.465 176.300 0.041 0.000 1.127 57 R CA 1.585 57.714 56.100 0.048 0.000 0.968 57 R CB -0.568 29.780 30.300 0.079 0.000 0.861 57 R HN 0.524 nan 8.270 nan 0.000 0.440 58 F N 1.031 120.923 119.950 -0.097 0.000 2.146 58 F HA -0.173 4.342 4.527 -0.019 0.000 0.298 58 F C 2.115 177.823 175.800 -0.154 0.000 1.096 58 F CA 1.136 59.063 58.000 -0.122 0.000 1.275 58 F CB -0.162 38.750 39.000 -0.146 0.000 1.008 58 F HN -0.287 nan 8.300 nan 0.000 0.480 59 V N 0.058 119.928 119.914 -0.073 0.000 2.343 59 V HA -0.313 3.795 4.120 -0.020 0.000 0.247 59 V C 2.331 178.336 176.094 -0.148 0.000 1.051 59 V CA 2.103 64.331 62.300 -0.120 0.000 1.036 59 V CB -0.737 31.076 31.823 -0.017 0.000 0.654 59 V HN 0.337 nan 8.190 nan 0.000 0.451 60 Q N 0.773 120.520 119.800 -0.088 0.000 2.084 60 Q HA -0.226 4.102 4.340 -0.020 0.000 0.202 60 Q C 2.225 178.132 176.000 -0.155 0.000 0.978 60 Q CA 2.144 57.900 55.803 -0.077 0.000 0.844 60 Q CB -0.459 28.263 28.738 -0.026 0.000 0.898 60 Q HN 0.626 nan 8.270 nan 0.000 0.426 61 K N -0.895 119.375 120.400 -0.218 0.000 2.057 61 K HA -0.119 4.189 4.320 -0.020 0.000 0.207 61 K C 1.834 178.195 176.600 -0.398 0.000 1.049 61 K CA 1.505 57.627 56.287 -0.274 0.000 0.931 61 K CB -0.108 32.208 32.500 -0.306 0.000 0.714 61 K HN 0.162 nan 8.250 nan 0.000 0.440 62 V N 1.793 121.358 119.914 -0.582 0.000 2.343 62 V HA -0.245 3.864 4.120 -0.020 0.000 0.247 62 V C 2.347 178.192 176.094 -0.414 0.000 1.051 62 V CA 1.569 63.429 62.300 -0.733 0.000 1.036 62 V CB -0.318 31.010 31.823 -0.826 0.000 0.654 62 V HN 0.334 nan 8.190 nan 0.000 0.451 63 L N -0.329 120.736 121.223 -0.263 0.000 2.046 63 L HA -0.189 4.139 4.340 -0.020 0.000 0.208 63 L C 2.396 179.190 176.870 -0.127 0.000 1.077 63 L CA 1.635 56.385 54.840 -0.150 0.000 0.747 63 L CB -0.742 41.263 42.059 -0.091 0.000 0.896 63 L HN 0.347 nan 8.230 nan 0.000 0.432 64 D N 0.080 120.400 120.400 -0.135 0.000 2.117 64 D HA -0.169 4.459 4.640 -0.020 0.000 0.197 64 D C 2.043 178.286 176.300 -0.096 0.000 0.987 64 D CA 1.216 55.157 54.000 -0.099 0.000 0.829 64 D CB -0.078 40.668 40.800 -0.090 0.000 0.961 64 D HN 0.423 nan 8.370 nan 0.000 0.460 65 E N -0.326 119.791 120.200 -0.138 0.000 2.358 65 E HA -0.056 4.282 4.350 -0.020 0.000 0.195 65 E C 1.752 178.315 176.600 -0.061 0.000 1.010 65 E CA 1.062 57.403 56.400 -0.099 0.000 0.856 65 E CB 0.111 29.740 29.700 -0.119 0.000 0.795 65 E HN 0.375 nan 8.360 nan 0.000 0.504 66 T N -3.831 110.672 114.554 -0.085 0.000 3.023 66 T HA 0.264 4.602 4.350 -0.020 0.000 0.249 66 T C 1.632 176.317 174.700 -0.025 0.000 1.050 66 T CA 0.409 62.491 62.100 -0.030 0.000 1.088 66 T CB 0.721 69.572 68.868 -0.028 0.000 0.946 66 T HN 0.204 nan 8.240 nan 0.000 0.480 67 G N 1.492 110.267 108.800 -0.042 0.000 2.141 67 G HA2 0.044 3.992 3.960 -0.020 0.000 0.242 67 G HA3 0.044 3.992 3.960 -0.020 0.000 0.242 67 G C 0.249 175.133 174.900 -0.026 0.000 0.982 67 G CA -0.031 45.051 45.100 -0.031 0.000 0.662 67 G HN 1.116 nan 8.290 nan 0.000 0.527 68 A N -0.519 122.282 122.820 -0.030 0.000 2.257 68 A HA 0.816 5.125 4.320 -0.020 0.000 0.289 68 A C 1.185 178.755 177.584 -0.023 0.000 1.095 68 A CA 0.504 52.529 52.037 -0.020 0.000 0.836 68 A CB 0.594 19.587 19.000 -0.012 0.000 1.111 68 A HN 0.260 nan 8.150 nan 0.000 0.497 69 K N -0.315 120.077 120.400 -0.014 0.000 2.308 69 K HA 0.128 4.436 4.320 -0.020 0.000 0.197 69 K C -0.096 176.500 176.600 -0.007 0.000 1.049 69 K CA 0.843 57.123 56.287 -0.012 0.000 0.991 69 K CB 0.225 32.719 32.500 -0.009 0.000 0.836 69 K HN 0.562 nan 8.250 nan 0.000 0.500 70 K N 0.833 121.232 120.400 -0.002 0.000 2.512 70 K HA 0.335 4.643 4.320 -0.020 0.000 0.263 70 K C -1.029 175.580 176.600 0.014 0.000 0.966 70 K CA -0.759 55.532 56.287 0.006 0.000 0.851 70 K CB 2.895 35.398 32.500 0.005 0.000 1.395 70 K HN -0.143 nan 8.250 nan 0.000 0.440 71 V N -2.148 117.780 119.914 0.023 0.000 3.046 71 V HA 0.611 4.719 4.120 -0.020 0.000 0.316 71 V C -0.983 175.133 176.094 0.038 0.000 1.104 71 V CA -0.785 61.534 62.300 0.032 0.000 1.006 71 V CB 2.006 33.841 31.823 0.022 0.000 1.058 71 V HN 0.601 nan 8.190 nan 0.000 0.440 72 D N 1.158 121.586 120.400 0.047 0.000 2.198 72 D HA 0.693 5.321 4.640 -0.020 0.000 0.247 72 D C -0.713 175.597 176.300 0.017 0.000 1.010 72 D CA -0.028 53.989 54.000 0.028 0.000 0.880 72 D CB 2.358 43.188 40.800 0.050 0.000 1.209 72 D HN 0.629 nan 8.370 nan 0.000 0.451 73 I N 0.953 121.523 120.570 -0.001 0.000 2.509 73 I HA 0.297 4.456 4.170 -0.020 0.000 0.293 73 I C -0.667 175.437 176.117 -0.021 0.000 1.020 73 I CA -0.984 60.314 61.300 -0.004 0.000 1.088 73 I CB 2.308 40.334 38.000 0.042 0.000 1.267 73 I HN -0.099 nan 8.210 nan 0.000 0.430 74 V N 5.317 125.192 119.914 -0.065 0.000 2.378 74 V HA 0.716 4.824 4.120 -0.020 0.000 0.288 74 V C -0.047 176.042 176.094 -0.008 0.000 1.016 74 V CA -0.412 61.866 62.300 -0.037 0.000 0.840 74 V CB 1.409 33.182 31.823 -0.084 0.000 0.994 74 V HN 0.814 nan 8.190 nan 0.000 0.431 75 A N 3.736 126.624 122.820 0.114 0.000 2.371 75 A HA 0.731 5.040 4.320 -0.020 0.000 0.311 75 A C -0.881 176.870 177.584 0.277 0.000 1.068 75 A CA -0.576 51.578 52.037 0.194 0.000 0.744 75 A CB 1.193 20.279 19.000 0.142 0.000 1.239 75 A HN 0.938 nan 8.150 nan 0.000 0.435 76 H N 2.163 121.368 119.070 0.224 0.000 2.469 76 H HA 0.536 5.081 4.556 -0.020 0.000 0.342 76 H C 0.838 176.210 175.328 0.074 0.000 1.115 76 H CA 0.612 56.714 56.048 0.091 0.000 1.204 76 H CB 1.508 31.259 29.762 -0.018 0.000 1.492 76 H HN 1.121 nan 8.280 nan 0.000 0.499 77 S N 2.884 118.345 115.700 -0.398 0.000 4.112 77 S HA -0.390 4.068 4.470 -0.020 0.000 0.602 77 S C 1.595 176.154 174.600 -0.069 0.000 1.939 77 S CA 1.970 60.018 58.200 -0.254 0.000 4.230 77 S CB -1.021 61.903 63.200 -0.461 0.000 0.245 77 S HN 0.825 nan 8.310 nan 0.000 0.530 78 M N 2.484 122.052 119.600 -0.054 0.000 2.358 78 M HA 0.120 4.588 4.480 -0.020 0.000 0.264 78 M C 1.809 178.099 176.300 -0.018 0.000 1.064 78 M CA 2.525 57.800 55.300 -0.041 0.000 1.093 78 M CB -1.180 31.390 32.600 -0.050 0.000 1.401 78 M HN 0.600 nan 8.290 nan 0.000 0.440 79 G N -0.965 107.855 108.800 0.033 0.000 2.450 79 G HA2 -0.158 3.790 3.960 -0.020 0.000 0.220 79 G HA3 -0.158 3.790 3.960 -0.020 0.000 0.220 79 G C 1.503 176.459 174.900 0.094 0.000 1.130 79 G CA 0.710 45.868 45.100 0.098 0.000 0.760 79 G HN 0.615 nan 8.290 nan 0.000 0.557 80 G N 0.978 109.826 108.800 0.080 0.000 2.422 80 G HA2 0.068 4.017 3.960 -0.020 0.000 0.218 80 G HA3 0.068 4.017 3.960 -0.020 0.000 0.218 80 G C 2.009 176.961 174.900 0.087 0.000 1.146 80 G CA 1.447 46.605 45.100 0.096 0.000 0.769 80 G HN 0.618 nan 8.290 nan 0.000 0.547 81 A N 1.315 124.160 122.820 0.043 0.000 1.898 81 A HA -0.059 4.249 4.320 -0.020 0.000 0.216 81 A C 2.294 179.919 177.584 0.069 0.000 1.181 81 A CA 1.754 53.813 52.037 0.036 0.000 0.620 81 A CB -0.398 18.590 19.000 -0.020 0.000 0.819 81 A HN 0.336 nan 8.150 nan 0.000 0.442 82 N N 0.032 118.746 118.700 0.024 0.000 2.084 82 N HA -0.117 4.611 4.740 -0.020 0.000 0.190 82 N C 1.754 177.384 175.510 0.200 0.000 1.030 82 N CA 1.984 55.050 53.050 0.028 0.000 0.849 82 N CB -0.998 37.423 38.487 -0.111 0.000 1.012 82 N HN 0.471 nan 8.380 nan 0.000 0.423 83 T N 2.253 116.923 114.554 0.193 0.000 2.684 83 T HA -0.047 4.291 4.350 -0.020 0.000 0.267 83 T C 2.167 177.035 174.700 0.280 0.000 1.036 83 T CA 0.802 63.061 62.100 0.265 0.000 1.148 83 T CB -0.335 68.658 68.868 0.210 0.000 0.863 83 T HN 0.142 nan 8.240 nan 0.000 0.436 84 L N -0.471 120.884 121.223 0.220 0.000 2.131 84 L HA -0.083 4.245 4.340 -0.020 0.000 0.210 84 L C 2.355 179.325 176.870 0.167 0.000 1.092 84 L CA 1.335 56.284 54.840 0.181 0.000 0.759 84 L CB -0.535 41.603 42.059 0.131 0.000 0.903 84 L HN 0.289 nan 8.230 nan 0.000 0.435 85 Y N -0.272 120.079 120.300 0.086 0.000 2.145 85 Y HA -0.369 4.169 4.550 -0.020 0.000 0.286 85 Y C 2.688 178.657 175.900 0.114 0.000 1.145 85 Y CA 1.793 59.938 58.100 0.074 0.000 1.148 85 Y CB -0.534 37.958 38.460 0.053 0.000 0.981 85 Y HN 0.188 nan 8.280 nan 0.000 0.507 86 Y N 0.498 120.863 120.300 0.107 0.000 2.165 86 Y HA -0.268 4.270 4.550 -0.020 0.000 0.286 86 Y C 2.028 177.909 175.900 -0.031 0.000 1.155 86 Y CA 1.929 60.046 58.100 0.030 0.000 1.164 86 Y CB -0.780 37.745 38.460 0.108 0.000 0.978 86 Y HN 0.227 nan 8.280 nan 0.000 0.513 87 I N 0.126 120.563 120.570 -0.222 0.000 2.353 87 I HA -0.225 3.934 4.170 -0.020 0.000 0.248 87 I C 2.585 178.583 176.117 -0.199 0.000 1.119 87 I CA 1.576 62.692 61.300 -0.307 0.000 1.417 87 I CB -0.380 37.569 38.000 -0.085 0.000 1.078 87 I HN 0.164 nan 8.210 nan 0.000 0.421 88 K N 1.344 121.662 120.400 -0.137 0.000 2.021 88 K HA -0.092 4.217 4.320 -0.020 0.000 0.205 88 K C 1.471 177.954 176.600 -0.195 0.000 1.047 88 K CA 1.782 57.991 56.287 -0.130 0.000 0.943 88 K CB 0.052 32.505 32.500 -0.079 0.000 0.725 88 K HN 0.245 nan 8.250 nan 0.000 0.439 89 N N -0.254 118.241 118.700 -0.343 0.000 2.325 89 N HA 0.142 4.870 4.740 -0.020 0.000 0.182 89 N C 0.366 175.707 175.510 -0.282 0.000 1.088 89 N CA 0.100 52.923 53.050 -0.377 0.000 0.879 89 N CB 0.490 38.569 38.487 -0.680 0.000 0.983 89 N HN 0.060 nan 8.380 nan 0.000 0.471 90 L N -0.336 120.740 121.223 -0.245 0.000 2.790 90 L HA 0.297 4.626 4.340 -0.020 0.000 0.219 90 L C 0.409 177.206 176.870 -0.123 0.000 2.006 90 L CA -0.606 54.173 54.840 -0.101 0.000 2.500 90 L CB 0.194 42.304 42.059 0.084 0.000 2.732 90 L HN 0.095 nan 8.230 nan 0.000 0.605 91 D N -0.475 119.881 120.400 -0.074 0.000 2.388 91 D HA 0.032 4.661 4.640 -0.020 0.000 0.221 91 D C 1.193 177.329 176.300 -0.273 0.000 1.133 91 D CA 0.279 54.219 54.000 -0.100 0.000 0.831 91 D CB 0.412 41.228 40.800 0.026 0.000 0.962 91 D HN 0.571 nan 8.370 nan 0.000 0.502 92 G N 0.891 109.217 108.800 -0.791 0.000 2.572 92 G HA2 -0.064 3.884 3.960 -0.020 0.000 0.216 92 G HA3 -0.064 3.884 3.960 -0.020 0.000 0.216 92 G C 1.567 176.199 174.900 -0.446 0.000 1.133 92 G CA 0.403 44.836 45.100 -1.111 0.000 0.791 92 G HN 0.384 nan 8.290 nan 0.000 0.538 93 G N 1.570 110.185 108.800 -0.308 0.000 2.517 93 G HA2 -0.276 3.672 3.960 -0.020 0.000 0.222 93 G HA3 -0.276 3.672 3.960 -0.020 0.000 0.222 93 G C 1.353 176.192 174.900 -0.102 0.000 1.109 93 G CA 1.338 46.342 45.100 -0.159 0.000 0.746 93 G HN 0.646 nan 8.290 nan 0.000 0.576 94 N N -1.201 117.442 118.700 -0.095 0.000 2.241 94 N HA 0.118 4.846 4.740 -0.020 0.000 0.238 94 N C 0.824 176.312 175.510 -0.038 0.000 1.244 94 N CA -0.195 52.823 53.050 -0.053 0.000 0.880 94 N CB 0.318 38.782 38.487 -0.039 0.000 1.179 94 N HN 0.220 nan 8.380 nan 0.000 0.513 95 K N 0.279 120.653 120.400 -0.044 0.000 2.402 95 K HA 0.268 4.576 4.320 -0.020 0.000 0.204 95 K C -0.462 176.148 176.600 0.017 0.000 1.056 95 K CA 0.003 56.291 56.287 0.002 0.000 1.069 95 K CB 1.839 34.370 32.500 0.052 0.000 0.888 95 K HN -0.046 nan 8.250 nan 0.000 0.546 96 V N 0.650 120.555 119.914 -0.016 0.000 2.540 96 V HA 0.369 4.478 4.120 -0.020 0.000 0.302 96 V C 0.388 176.454 176.094 -0.047 0.000 1.035 96 V CA -0.488 61.803 62.300 -0.015 0.000 0.873 96 V CB 1.543 33.352 31.823 -0.024 0.000 0.992 96 V HN 0.143 nan 8.190 nan 0.000 0.428 97 A N 3.770 126.566 122.820 -0.040 0.000 1.944 97 A HA 0.366 4.674 4.320 -0.020 0.000 0.209 97 A C 0.727 178.257 177.584 -0.091 0.000 1.328 97 A CA 0.330 52.340 52.037 -0.046 0.000 0.693 97 A CB 0.153 19.148 19.000 -0.009 0.000 0.994 97 A HN 0.695 nan 8.150 nan 0.000 0.485 98 N N -0.135 118.517 118.700 -0.080 0.000 2.314 98 N HA 0.524 5.252 4.740 -0.020 0.000 0.294 98 N C -1.673 173.750 175.510 -0.144 0.000 1.029 98 N CA -0.091 52.893 53.050 -0.111 0.000 0.845 98 N CB 2.433 40.904 38.487 -0.027 0.000 1.321 98 N HN 0.021 nan 8.380 nan 0.000 0.481 99 V N 1.832 121.599 119.914 -0.246 0.000 2.540 99 V HA 0.491 4.599 4.120 -0.020 0.000 0.302 99 V C -0.296 175.776 176.094 -0.036 0.000 1.035 99 V CA -0.727 61.467 62.300 -0.177 0.000 0.873 99 V CB 2.147 33.765 31.823 -0.341 0.000 0.992 99 V HN 0.330 nan 8.190 nan 0.000 0.428 100 V N 3.635 123.564 119.914 0.026 0.000 2.525 100 V HA 0.612 4.721 4.120 -0.020 0.000 0.299 100 V C 0.052 176.204 176.094 0.096 0.000 1.034 100 V CA -0.468 61.870 62.300 0.063 0.000 0.863 100 V CB 2.180 34.021 31.823 0.029 0.000 0.999 100 V HN 1.011 nan 8.190 nan 0.000 0.423 101 T N 3.229 117.860 114.554 0.128 0.000 2.855 101 T HA 0.829 5.167 4.350 -0.020 0.000 0.281 101 T C -0.774 174.004 174.700 0.130 0.000 1.007 101 T CA -0.705 61.478 62.100 0.140 0.000 1.009 101 T CB 1.507 70.466 68.868 0.151 0.000 0.983 101 T HN 0.382 nan 8.240 nan 0.000 0.455 102 L N 2.564 123.874 121.223 0.145 0.000 2.316 102 L HA 0.639 4.968 4.340 -0.020 0.000 0.280 102 L C 1.240 178.202 176.870 0.152 0.000 1.006 102 L CA -0.951 53.971 54.840 0.135 0.000 0.836 102 L CB 1.119 43.254 42.059 0.126 0.000 1.221 102 L HN 1.143 nan 8.230 nan 0.000 0.418 103 G N 2.132 111.026 108.800 0.156 0.000 2.283 103 G HA2 -0.236 3.712 3.960 -0.020 0.000 0.280 103 G HA3 -0.236 3.712 3.960 -0.020 0.000 0.280 103 G C 0.585 175.568 174.900 0.138 0.000 1.029 103 G CA 0.170 45.383 45.100 0.188 0.000 0.840 103 G HN 0.972 nan 8.290 nan 0.000 0.505 104 G N -0.497 108.361 108.800 0.097 0.000 2.340 104 G HA2 0.582 4.530 3.960 -0.020 0.000 0.245 104 G HA3 0.582 4.530 3.960 -0.020 0.000 0.245 104 G C 0.776 175.673 174.900 -0.005 0.000 1.294 104 G CA 0.494 45.624 45.100 0.051 0.000 0.896 104 G HN 1.598 nan 8.290 nan 0.000 0.522 105 A N 3.289 126.090 122.820 -0.032 0.000 3.117 105 A HA 0.174 4.482 4.320 -0.020 0.000 0.255 105 A C 1.701 179.245 177.584 -0.068 0.000 1.583 105 A CA -0.483 51.501 52.037 -0.087 0.000 1.234 105 A CB -0.435 18.510 19.000 -0.093 0.000 1.076 105 A HN 0.652 nan 8.150 nan 0.000 0.653 106 N N 1.326 119.997 118.700 -0.049 0.000 2.094 106 N HA -0.191 4.537 4.740 -0.020 0.000 0.191 106 N C 1.342 176.831 175.510 -0.035 0.000 1.023 106 N CA 1.335 54.372 53.050 -0.023 0.000 0.857 106 N CB -0.246 38.234 38.487 -0.011 0.000 1.013 106 N HN 0.646 nan 8.380 nan 0.000 0.426 107 R N 0.713 121.172 120.500 -0.068 0.000 2.357 107 R HA 0.092 4.420 4.340 -0.020 0.000 0.202 107 R C 1.605 177.890 176.300 -0.026 0.000 1.047 107 R CA 0.139 56.213 56.100 -0.044 0.000 1.034 107 R CB -0.230 30.043 30.300 -0.044 0.000 0.875 107 R HN 0.280 nan 8.270 nan 0.000 0.473 108 L N -0.550 120.652 121.223 -0.035 0.000 2.478 108 L HA -0.049 4.279 4.340 -0.020 0.000 0.223 108 L C 1.405 178.276 176.870 0.002 0.000 1.140 108 L CA 0.926 55.751 54.840 -0.026 0.000 0.842 108 L CB 0.034 42.066 42.059 -0.046 0.000 0.953 108 L HN 0.153 nan 8.230 nan 0.000 0.452 109 T N -2.971 111.594 114.554 0.019 0.000 3.138 109 T HA 0.081 4.419 4.350 -0.020 0.000 0.245 109 T C 0.612 175.339 174.700 0.045 0.000 0.982 109 T CA 0.486 62.623 62.100 0.062 0.000 1.134 109 T CB 0.790 69.719 68.868 0.101 0.000 1.032 109 T HN 0.176 nan 8.240 nan 0.000 0.442 110 T N -0.741 113.824 114.554 0.019 0.000 2.840 110 T HA 0.538 4.876 4.350 -0.020 0.000 0.317 110 T C -0.266 174.420 174.700 -0.023 0.000 1.401 110 T CA -0.033 62.066 62.100 -0.002 0.000 1.028 110 T CB 1.498 70.360 68.868 -0.010 0.000 1.317 110 T HN 0.140 nan 8.240 nan 0.000 0.495 111 G N 1.448 110.231 108.800 -0.027 0.000 3.393 111 G HA2 0.300 4.248 3.960 -0.020 0.000 0.255 111 G HA3 0.300 4.248 3.960 -0.020 0.000 0.255 111 G C 0.121 174.984 174.900 -0.062 0.000 1.097 111 G CA -0.115 44.964 45.100 -0.035 0.000 0.780 111 G HN 0.675 nan 8.290 nan 0.000 0.540 112 K N 0.543 120.893 120.400 -0.084 0.000 2.259 112 K HA 0.667 4.975 4.320 -0.020 0.000 0.249 112 K C -0.574 175.884 176.600 -0.237 0.000 0.942 112 K CA -0.921 55.294 56.287 -0.120 0.000 0.816 112 K CB 1.859 34.312 32.500 -0.079 0.000 1.155 112 K HN -0.077 nan 8.250 nan 0.000 0.428 113 A N 5.679 128.313 122.820 -0.309 0.000 2.671 113 A HA 0.249 4.558 4.320 -0.020 0.000 0.306 113 A C -0.003 177.370 177.584 -0.353 0.000 1.473 113 A CA -0.510 51.133 52.037 -0.655 0.000 1.155 113 A CB -0.764 17.952 19.000 -0.474 0.000 1.123 113 A HN 0.716 nan 8.150 nan 0.000 0.545 114 L N 4.493 125.563 121.223 -0.256 0.000 2.615 114 L HA 0.058 4.386 4.340 -0.020 0.000 0.271 114 L C -0.816 176.160 176.870 0.176 0.000 1.183 114 L CA -1.059 53.788 54.840 0.011 0.000 0.933 114 L CB 0.487 42.577 42.059 0.051 0.000 1.199 114 L HN 0.544 nan 8.230 nan 0.000 0.487 115 P HA -0.066 nan 4.420 nan 0.000 0.219 115 P C 0.810 178.156 177.300 0.077 0.000 1.150 115 P CA 1.339 64.503 63.100 0.107 0.000 0.814 115 P CB 0.408 32.141 31.700 0.054 0.000 0.787 116 G N -0.663 108.164 108.800 0.045 0.000 2.582 116 G HA2 -0.141 3.807 3.960 -0.020 0.000 0.222 116 G HA3 -0.141 3.807 3.960 -0.020 0.000 0.222 116 G C 0.414 175.307 174.900 -0.011 0.000 1.311 116 G CA 0.242 45.345 45.100 0.005 0.000 0.915 116 G HN 0.289 nan 8.290 nan 0.000 0.528 117 T N -2.825 111.714 114.554 -0.026 0.000 3.044 117 T HA 0.341 4.679 4.350 -0.020 0.000 0.260 117 T C 0.337 175.026 174.700 -0.018 0.000 1.019 117 T CA 1.027 63.112 62.100 -0.024 0.000 0.921 117 T CB 0.506 69.353 68.868 -0.035 0.000 1.053 117 T HN 0.651 nan 8.240 nan 0.000 0.533 118 D N 3.758 124.149 120.400 -0.015 0.000 2.374 118 D HA 0.159 4.787 4.640 -0.020 0.000 0.240 118 D C -1.142 175.156 176.300 -0.004 0.000 1.229 118 D CA -1.933 52.061 54.000 -0.010 0.000 0.895 118 D CB 1.813 42.607 40.800 -0.011 0.000 1.046 118 D HN 0.108 nan 8.370 nan 0.000 0.498 119 P HA -0.120 nan 4.420 nan 0.000 0.223 119 P C 0.593 177.894 177.300 0.002 0.000 1.144 119 P CA 0.716 63.816 63.100 -0.000 0.000 0.783 119 P CB 0.642 32.341 31.700 -0.002 0.000 0.771 120 N N -0.708 117.993 118.700 0.001 0.000 2.439 120 N HA -0.010 4.718 4.740 -0.020 0.000 0.176 120 N C 0.935 176.448 175.510 0.005 0.000 1.029 120 N CA 0.472 53.523 53.050 0.002 0.000 0.886 120 N CB 0.289 38.777 38.487 0.000 0.000 1.057 120 N HN 0.319 nan 8.380 nan 0.000 0.437 121 Q N 1.177 120.979 119.800 0.004 0.000 2.290 121 Q HA 0.243 4.571 4.340 -0.020 0.000 0.269 121 Q C -1.303 174.702 176.000 0.008 0.000 1.016 121 Q CA -0.479 55.328 55.803 0.006 0.000 0.754 121 Q CB 1.422 30.162 28.738 0.002 0.000 1.247 121 Q HN -0.084 nan 8.270 nan 0.000 0.451 122 K N 3.396 123.807 120.400 0.019 0.000 2.185 122 K HA 0.341 4.650 4.320 -0.020 0.000 0.271 122 K C -0.051 176.565 176.600 0.027 0.000 1.013 122 K CA -0.392 55.914 56.287 0.033 0.000 0.943 122 K CB 0.963 33.493 32.500 0.051 0.000 0.998 122 K HN 0.583 nan 8.250 nan 0.000 0.468 123 I N 3.765 124.353 120.570 0.030 0.000 2.618 123 I HA -0.037 4.121 4.170 -0.020 0.000 0.284 123 I C 0.150 176.238 176.117 -0.049 0.000 1.146 123 I CA 0.108 61.371 61.300 -0.062 0.000 1.425 123 I CB 0.107 38.038 38.000 -0.116 0.000 1.383 123 I HN 0.265 nan 8.210 nan 0.000 0.562 124 L N 7.209 128.351 121.223 -0.136 0.000 2.307 124 L HA 0.427 4.755 4.340 -0.020 0.000 0.282 124 L C -0.916 175.850 176.870 -0.174 0.000 1.051 124 L CA -0.610 54.211 54.840 -0.033 0.000 0.804 124 L CB 0.832 42.891 42.059 0.001 0.000 1.197 124 L HN 0.424 nan 8.230 nan 0.000 0.431 125 Y N 0.325 120.648 120.300 0.039 0.000 2.485 125 Y HA 0.513 5.052 4.550 -0.018 0.000 0.345 125 Y C 0.062 175.989 175.900 0.045 0.000 0.998 125 Y CA -0.827 57.299 58.100 0.043 0.000 1.059 125 Y CB 2.445 40.931 38.460 0.045 0.000 1.234 125 Y HN 0.352 nan 8.280 nan 0.000 0.461 126 T N 1.391 116.069 114.554 0.207 0.000 2.965 126 T HA 0.293 4.631 4.350 -0.020 0.000 0.306 126 T C -0.956 173.830 174.700 0.143 0.000 0.991 126 T CA -0.835 61.345 62.100 0.133 0.000 1.001 126 T CB 1.094 70.006 68.868 0.073 0.000 0.984 126 T HN 0.490 nan 8.240 nan 0.000 0.446 127 S N 4.146 119.936 115.700 0.149 0.000 2.498 127 S HA 0.621 5.079 4.470 -0.020 0.000 0.324 127 S C -0.166 174.516 174.600 0.138 0.000 1.071 127 S CA -0.723 57.587 58.200 0.183 0.000 1.113 127 S CB -0.171 63.167 63.200 0.229 0.000 0.976 127 S HN 0.574 nan 8.310 nan 0.000 0.462 128 I N 6.370 126.984 120.570 0.074 0.000 2.385 128 I HA 0.498 4.656 4.170 -0.020 0.000 0.294 128 I C -0.735 175.399 176.117 0.029 0.000 0.988 128 I CA -0.906 60.344 61.300 -0.084 0.000 1.265 128 I CB 1.003 38.960 38.000 -0.071 0.000 1.388 128 I HN 0.711 nan 8.210 nan 0.000 0.480 129 Y N 2.607 122.895 120.300 -0.019 0.000 2.609 129 Y HA 0.663 5.201 4.550 -0.020 0.000 0.336 129 Y C -0.710 175.166 175.900 -0.041 0.000 1.129 129 Y CA -1.261 56.832 58.100 -0.011 0.000 1.040 129 Y CB 1.275 39.733 38.460 -0.003 0.000 1.310 129 Y HN 0.394 nan 8.280 nan 0.000 0.460 130 S N 0.328 116.120 115.700 0.154 0.000 2.472 130 S HA 0.378 4.836 4.470 -0.020 0.000 0.303 130 S C 0.737 175.419 174.600 0.137 0.000 1.099 130 S CA -0.082 58.156 58.200 0.063 0.000 1.077 130 S CB 1.062 64.288 63.200 0.043 0.000 1.031 130 S HN 1.041 nan 8.310 nan 0.000 0.487 131 S N 2.524 118.302 115.700 0.130 0.000 2.474 131 S HA -0.030 4.428 4.470 -0.020 0.000 0.235 131 S C 0.469 175.157 174.600 0.146 0.000 0.997 131 S CA 0.800 59.118 58.200 0.196 0.000 0.949 131 S CB -0.217 63.197 63.200 0.356 0.000 0.766 131 S HN 0.769 nan 8.310 nan 0.000 0.517 132 D N 1.423 121.896 120.400 0.123 0.000 2.388 132 D HA 0.147 4.775 4.640 -0.020 0.000 0.221 132 D C -0.427 175.921 176.300 0.081 0.000 1.133 132 D CA 0.011 54.065 54.000 0.091 0.000 0.831 132 D CB -0.043 40.806 40.800 0.081 0.000 0.962 132 D HN 0.380 nan 8.370 nan 0.000 0.502 133 D N 1.216 121.671 120.400 0.092 0.000 2.339 133 D HA 0.013 4.641 4.640 -0.020 0.000 0.256 133 D C 0.945 177.269 176.300 0.040 0.000 1.214 133 D CA -0.128 53.929 54.000 0.094 0.000 0.877 133 D CB 0.932 41.808 40.800 0.126 0.000 1.111 133 D HN -0.169 nan 8.370 nan 0.000 0.478 134 M N 4.182 123.796 119.600 0.024 0.000 2.428 134 M HA 0.137 4.606 4.480 -0.020 0.000 0.239 134 M C 1.298 177.562 176.300 -0.061 0.000 1.121 134 M CA -0.013 55.283 55.300 -0.006 0.000 1.019 134 M CB 0.067 32.673 32.600 0.010 0.000 1.485 134 M HN 0.494 nan 8.290 nan 0.000 0.484 135 I N -1.111 119.372 120.570 -0.145 0.000 3.136 135 I HA 0.078 4.236 4.170 -0.020 0.000 0.262 135 I C 0.337 176.271 176.117 -0.305 0.000 1.132 135 I CA 0.433 61.569 61.300 -0.272 0.000 1.450 135 I CB 0.567 38.261 38.000 -0.510 0.000 1.315 135 I HN -0.220 nan 8.210 nan 0.000 0.460 136 V N 3.801 123.501 119.914 -0.355 0.000 2.334 136 V HA 0.289 4.397 4.120 -0.020 0.000 0.281 136 V C 0.201 176.197 176.094 -0.164 0.000 1.016 136 V CA -0.625 61.522 62.300 -0.255 0.000 0.832 136 V CB 1.346 33.032 31.823 -0.228 0.000 0.999 136 V HN 0.167 nan 8.190 nan 0.000 0.439 137 M N 3.252 122.742 119.600 -0.182 0.000 2.249 137 M HA 0.160 4.628 4.480 -0.020 0.000 0.340 137 M C 1.559 177.723 176.300 -0.226 0.000 1.166 137 M CA 0.584 55.808 55.300 -0.127 0.000 1.115 137 M CB -0.559 32.038 32.600 -0.005 0.000 1.606 137 M HN 0.614 nan 8.290 nan 0.000 0.448 138 N N 1.625 120.249 118.700 -0.127 0.000 2.137 138 N HA -0.243 4.486 4.740 -0.020 0.000 0.190 138 N C 1.423 176.707 175.510 -0.377 0.000 1.017 138 N CA 1.513 54.390 53.050 -0.290 0.000 0.859 138 N CB -0.307 38.048 38.487 -0.220 0.000 1.002 138 N HN 0.732 nan 8.380 nan 0.000 0.428 139 Y N 0.664 120.837 120.300 -0.212 0.000 2.256 139 Y HA -0.063 4.475 4.550 -0.020 0.000 0.288 139 Y C 1.766 177.572 175.900 -0.156 0.000 1.155 139 Y CA 0.795 58.789 58.100 -0.177 0.000 1.203 139 Y CB -0.666 37.730 38.460 -0.106 0.000 0.980 139 Y HN -0.015 nan 8.280 nan 0.000 0.530 140 L N -0.143 120.539 121.223 -0.901 0.000 2.291 140 L HA -0.095 4.233 4.340 -0.020 0.000 0.214 140 L C 2.191 178.877 176.870 -0.308 0.000 1.120 140 L CA 1.139 55.597 54.840 -0.637 0.000 0.799 140 L CB -0.384 41.271 42.059 -0.674 0.000 0.925 140 L HN 0.249 nan 8.230 nan 0.000 0.446 141 S N -1.379 114.141 115.700 -0.300 0.000 2.456 141 S HA 0.100 4.558 4.470 -0.020 0.000 0.224 141 S C 0.873 175.390 174.600 -0.138 0.000 1.035 141 S CA -0.066 58.030 58.200 -0.174 0.000 0.940 141 S CB 0.081 63.205 63.200 -0.127 0.000 0.799 141 S HN 0.271 nan 8.310 nan 0.000 0.508 142 R N 1.467 121.811 120.500 -0.260 0.000 2.484 142 R HA 0.226 4.554 4.340 -0.020 0.000 0.293 142 R C -0.872 175.396 176.300 -0.054 0.000 1.023 142 R CA 0.403 56.426 56.100 -0.128 0.000 1.037 142 R CB 0.111 30.313 30.300 -0.163 0.000 0.951 142 R HN 0.269 nan 8.270 nan 0.000 0.418 143 L N 3.189 124.401 121.223 -0.020 0.000 2.322 143 L HA 0.248 4.576 4.340 -0.020 0.000 0.281 143 L C -0.364 176.475 176.870 -0.053 0.000 1.014 143 L CA -1.008 53.793 54.840 -0.064 0.000 0.815 143 L CB 1.944 43.922 42.059 -0.135 0.000 1.247 143 L HN 0.450 nan 8.230 nan 0.000 0.421 144 D N 2.987 123.351 120.400 -0.059 0.000 2.382 144 D HA 0.269 4.897 4.640 -0.020 0.000 0.259 144 D C 1.067 177.337 176.300 -0.049 0.000 1.224 144 D CA 1.091 55.068 54.000 -0.038 0.000 0.894 144 D CB 1.327 42.108 40.800 -0.032 0.000 1.127 144 D HN 0.862 nan 8.370 nan 0.000 0.487 145 G N 1.386 110.175 108.800 -0.018 0.000 2.232 145 G HA2 -0.162 3.786 3.960 -0.020 0.000 0.226 145 G HA3 -0.162 3.786 3.960 -0.020 0.000 0.226 145 G C 0.534 175.446 174.900 0.020 0.000 0.996 145 G CA 0.114 45.212 45.100 -0.004 0.000 0.626 145 G HN 0.834 nan 8.290 nan 0.000 0.509 146 A N 0.085 122.909 122.820 0.008 0.000 2.246 146 A HA 0.772 5.080 4.320 -0.020 0.000 0.291 146 A C 0.722 178.361 177.584 0.091 0.000 1.103 146 A CA 0.339 52.420 52.037 0.074 0.000 0.844 146 A CB 0.404 19.441 19.000 0.061 0.000 1.136 146 A HN 0.681 nan 8.150 nan 0.000 0.500 147 R N 1.564 122.133 120.500 0.115 0.000 2.248 147 R HA 0.104 4.432 4.340 -0.020 0.000 0.337 147 R C -1.110 175.248 176.300 0.098 0.000 1.106 147 R CA -0.303 55.850 56.100 0.089 0.000 0.959 147 R CB -0.227 30.118 30.300 0.076 0.000 1.075 147 R HN 0.717 nan 8.270 nan 0.000 0.480 148 N N 3.701 122.469 118.700 0.114 0.000 2.422 148 N HA 0.167 4.895 4.740 -0.020 0.000 0.264 148 N C -0.970 174.565 175.510 0.042 0.000 1.063 148 N CA -0.167 52.998 53.050 0.192 0.000 0.959 148 N CB 2.093 40.759 38.487 0.299 0.000 1.087 148 N HN 0.228 nan 8.380 nan 0.000 0.483 149 V N 2.076 121.872 119.914 -0.196 0.000 2.531 149 V HA 0.308 4.416 4.120 -0.020 0.000 0.301 149 V C 0.027 175.598 176.094 -0.873 0.000 1.034 149 V CA -0.841 61.238 62.300 -0.368 0.000 0.865 149 V CB 2.010 33.702 31.823 -0.218 0.000 0.995 149 V HN 0.553 nan 8.190 nan 0.000 0.424 150 Q N 4.355 123.758 119.800 -0.663 0.000 2.282 150 Q HA 0.764 5.093 4.340 -0.020 0.000 0.260 150 Q C -0.877 174.810 176.000 -0.521 0.000 0.964 150 Q CA -0.559 54.833 55.803 -0.686 0.000 0.880 150 Q CB 1.988 30.562 28.738 -0.273 0.000 1.286 150 Q HN 0.884 nan 8.270 nan 0.000 0.445 151 I N -0.880 119.379 120.570 -0.519 0.000 3.170 151 I HA 0.628 4.787 4.170 -0.020 0.000 0.312 151 I C -0.911 174.833 176.117 -0.621 0.000 1.085 151 I CA -1.032 59.971 61.300 -0.495 0.000 0.999 151 I CB 2.263 40.105 38.000 -0.263 0.000 1.233 151 I HN 0.565 nan 8.210 nan 0.000 0.467 152 H N 0.413 119.465 119.070 -0.031 0.000 2.894 152 H HA 0.448 4.993 4.556 -0.019 0.000 0.368 152 H C 0.377 175.697 175.328 -0.014 0.000 1.181 152 H CA -0.212 55.831 56.048 -0.009 0.000 1.146 152 H CB 1.937 31.698 29.762 -0.002 0.000 1.839 152 H HN 1.096 nan 8.280 nan 0.000 0.557 153 G N 0.494 109.373 108.800 0.132 0.000 2.160 153 G HA2 -0.233 3.715 3.960 -0.020 0.000 0.251 153 G HA3 -0.233 3.715 3.960 -0.020 0.000 0.251 153 G C -0.378 174.539 174.900 0.029 0.000 1.008 153 G CA 0.480 45.618 45.100 0.064 0.000 0.724 153 G HN 0.436 nan 8.290 nan 0.000 0.514 154 V N -0.378 119.551 119.914 0.025 0.000 2.709 154 V HA 0.845 4.953 4.120 -0.020 0.000 0.308 154 V C 0.920 177.034 176.094 0.034 0.000 1.062 154 V CA -0.312 61.992 62.300 0.006 0.000 0.901 154 V CB 1.818 33.618 31.823 -0.037 0.000 1.003 154 V HN 0.743 nan 8.190 nan 0.000 0.425 155 G N 0.022 108.846 108.800 0.041 0.000 2.528 155 G HA2 0.329 4.277 3.960 -0.020 0.000 0.289 155 G HA3 0.329 4.277 3.960 -0.020 0.000 0.289 155 G C 0.564 175.529 174.900 0.109 0.000 1.192 155 G CA 0.004 45.151 45.100 0.079 0.000 0.921 155 G HN 0.906 nan 8.290 nan 0.000 0.512 156 H N 0.078 119.178 119.070 0.051 0.000 2.319 156 H HA -0.123 4.421 4.556 -0.019 0.000 0.297 156 H C 2.339 177.762 175.328 0.157 0.000 1.097 156 H CA 1.863 57.963 56.048 0.088 0.000 1.285 156 H CB 0.143 29.941 29.762 0.061 0.000 1.368 156 H HN 0.251 nan 8.280 nan 0.000 0.495 157 I N -0.075 120.548 120.570 0.089 0.000 2.439 157 I HA -0.058 4.101 4.170 -0.020 0.000 0.251 157 I C 2.660 178.721 176.117 -0.093 0.000 1.139 157 I CA 1.274 62.571 61.300 -0.005 0.000 1.438 157 I CB -1.659 36.399 38.000 0.097 0.000 1.085 157 I HN 0.460 nan 8.210 nan 0.000 0.427 158 G N 0.952 109.752 108.800 -0.000 0.000 2.498 158 G HA2 -0.172 3.776 3.960 -0.020 0.000 0.219 158 G HA3 -0.172 3.776 3.960 -0.020 0.000 0.219 158 G C 1.798 176.610 174.900 -0.146 0.000 1.119 158 G CA 0.180 45.287 45.100 0.012 0.000 0.766 158 G HN 0.330 nan 8.290 nan 0.000 0.552 159 L N -0.289 120.808 121.223 -0.210 0.000 2.187 159 L HA -0.027 4.302 4.340 -0.020 0.000 0.213 159 L C 2.690 179.303 176.870 -0.428 0.000 1.100 159 L CA 0.460 55.146 54.840 -0.257 0.000 0.765 159 L CB -0.265 41.698 42.059 -0.160 0.000 0.904 159 L HN 0.215 nan 8.230 nan 0.000 0.437 160 L N -1.610 119.178 121.223 -0.724 0.000 2.291 160 L HA -0.179 4.149 4.340 -0.020 0.000 0.214 160 L C 1.248 177.574 176.870 -0.907 0.000 1.120 160 L CA 1.021 55.255 54.840 -1.010 0.000 0.799 160 L CB -0.122 40.991 42.059 -1.577 0.000 0.925 160 L HN 0.287 nan 8.230 nan 0.000 0.446 161 Y N -2.634 117.537 120.300 -0.216 0.000 2.588 161 Y HA 0.243 4.782 4.550 -0.020 0.000 0.247 161 Y C 1.077 176.667 175.900 -0.516 0.000 1.157 161 Y CA -0.679 57.307 58.100 -0.191 0.000 1.215 161 Y CB 0.122 38.522 38.460 -0.099 0.000 1.245 161 Y HN -0.131 nan 8.280 nan 0.000 0.534 162 S N 0.884 116.266 115.700 -0.530 0.000 2.499 162 S HA 0.121 4.579 4.470 -0.020 0.000 0.275 162 S C 1.507 175.512 174.600 -0.991 0.000 1.257 162 S CA 0.215 58.078 58.200 -0.562 0.000 1.050 162 S CB 0.728 63.725 63.200 -0.338 0.000 0.937 162 S HN 0.474 nan 8.310 nan 0.000 0.490 163 S N 4.535 119.804 115.700 -0.718 0.000 2.399 163 S HA -0.192 4.266 4.470 -0.020 0.000 0.231 163 S C 1.582 175.958 174.600 -0.372 0.000 1.022 163 S CA 1.090 58.956 58.200 -0.557 0.000 0.983 163 S CB -0.541 62.553 63.200 -0.177 0.000 0.803 163 S HN 0.870 nan 8.310 nan 0.000 0.480 164 Q N 0.520 120.145 119.800 -0.291 0.000 2.079 164 Q HA -0.016 4.312 4.340 -0.020 0.000 0.200 164 Q C 2.379 178.253 176.000 -0.210 0.000 0.974 164 Q CA 1.600 57.287 55.803 -0.192 0.000 0.840 164 Q CB -0.423 28.221 28.738 -0.156 0.000 0.898 164 Q HN 0.525 nan 8.270 nan 0.000 0.430 165 V N 0.151 119.891 119.914 -0.290 0.000 2.358 165 V HA -0.267 3.842 4.120 -0.020 0.000 0.246 165 V C 1.806 177.801 176.094 -0.164 0.000 1.047 165 V CA 1.658 63.823 62.300 -0.225 0.000 1.035 165 V CB -0.792 30.881 31.823 -0.250 0.000 0.658 165 V HN 0.416 nan 8.190 nan 0.000 0.452 166 Y N 0.734 120.812 120.300 -0.370 0.000 2.040 166 Y HA -0.316 4.223 4.550 -0.019 0.000 0.275 166 Y C 2.964 178.603 175.900 -0.435 0.000 1.171 166 Y CA 1.332 59.030 58.100 -0.670 0.000 1.123 166 Y CB -0.499 37.077 38.460 -1.473 0.000 0.963 166 Y HN 0.231 nan 8.280 nan 0.000 0.493 167 S N 0.655 116.276 115.700 -0.131 0.000 2.365 167 S HA -0.222 4.236 4.470 -0.020 0.000 0.225 167 S C 1.934 176.561 174.600 0.044 0.000 1.039 167 S CA 1.509 59.736 58.200 0.046 0.000 1.033 167 S CB -0.662 62.556 63.200 0.030 0.000 0.887 167 S HN 0.318 nan 8.310 nan 0.000 0.447 168 L N 0.688 121.903 121.223 -0.013 0.000 2.141 168 L HA -0.056 4.272 4.340 -0.020 0.000 0.209 168 L C 2.168 179.040 176.870 0.004 0.000 1.094 168 L CA 0.927 55.760 54.840 -0.011 0.000 0.763 168 L CB -0.537 41.493 42.059 -0.050 0.000 0.908 168 L HN 0.301 nan 8.230 nan 0.000 0.437 169 I N -0.133 120.434 120.570 -0.004 0.000 2.252 169 I HA -0.290 3.868 4.170 -0.020 0.000 0.245 169 I C 2.712 178.804 176.117 -0.042 0.000 1.102 169 I CA 1.213 62.500 61.300 -0.021 0.000 1.385 169 I CB -0.255 37.728 38.000 -0.028 0.000 1.064 169 I HN 0.245 nan 8.210 nan 0.000 0.414 170 K N 1.363 121.764 120.400 0.002 0.000 2.032 170 K HA -0.237 4.071 4.320 -0.020 0.000 0.209 170 K C 1.937 178.605 176.600 0.114 0.000 1.048 170 K CA 1.764 58.054 56.287 0.006 0.000 0.927 170 K CB -0.050 32.551 32.500 0.169 0.000 0.712 170 K HN 0.302 nan 8.250 nan 0.000 0.441 171 E N -0.589 119.672 120.200 0.102 0.000 2.058 171 E HA -0.170 4.168 4.350 -0.020 0.000 0.194 171 E C 2.012 178.664 176.600 0.086 0.000 0.997 171 E CA 1.213 57.672 56.400 0.099 0.000 0.801 171 E CB -0.243 29.498 29.700 0.069 0.000 0.746 171 E HN 0.575 nan 8.360 nan 0.000 0.450 172 G N 1.206 110.040 108.800 0.057 0.000 2.421 172 G HA2 -0.236 3.713 3.960 -0.020 0.000 0.216 172 G HA3 -0.236 3.713 3.960 -0.020 0.000 0.216 172 G C 1.527 176.463 174.900 0.059 0.000 1.171 172 G CA 0.473 45.602 45.100 0.047 0.000 0.775 172 G HN 0.105 nan 8.290 nan 0.000 0.543 173 L N 0.530 121.789 121.223 0.060 0.000 2.362 173 L HA 0.029 4.358 4.340 -0.020 0.000 0.219 173 L C 1.646 178.644 176.870 0.213 0.000 1.134 173 L CA 0.376 55.286 54.840 0.118 0.000 0.807 173 L CB -0.235 41.862 42.059 0.064 0.000 0.927 173 L HN 0.120 nan 8.230 nan 0.000 0.447 174 N N 0.329 119.155 118.700 0.210 0.000 2.313 174 N HA 0.089 4.817 4.740 -0.020 0.000 0.207 174 N C 1.184 176.770 175.510 0.126 0.000 1.141 174 N CA 0.821 53.991 53.050 0.200 0.000 0.830 174 N CB 0.833 39.454 38.487 0.223 0.000 1.008 174 N HN 0.350 nan 8.380 nan 0.000 0.481 175 G N -0.443 108.417 108.800 0.099 0.000 2.141 175 G HA2 -0.237 3.711 3.960 -0.020 0.000 0.242 175 G HA3 -0.237 3.711 3.960 -0.020 0.000 0.242 175 G C 0.922 175.859 174.900 0.062 0.000 0.982 175 G CA 0.136 45.277 45.100 0.069 0.000 0.662 175 G HN 0.454 nan 8.290 nan 0.000 0.527 176 G N 0.166 109.007 108.800 0.067 0.000 2.920 176 G HA2 0.494 4.443 3.960 -0.020 0.000 0.208 176 G HA3 0.494 4.443 3.960 -0.020 0.000 0.208 176 G C 1.049 175.984 174.900 0.057 0.000 1.159 176 G CA 1.026 46.162 45.100 0.060 0.000 0.784 176 G HN 1.161 nan 8.290 nan 0.000 0.535 177 G N -0.742 108.093 108.800 0.057 0.000 2.653 177 G HA2 0.510 4.458 3.960 -0.020 0.000 0.265 177 G HA3 0.510 4.458 3.960 -0.020 0.000 0.265 177 G C -0.369 174.581 174.900 0.082 0.000 1.237 177 G CA -0.353 44.790 45.100 0.071 0.000 0.946 177 G HN 0.389 nan 8.290 nan 0.000 0.522 178 Q N -0.991 118.879 119.800 0.117 0.000 2.501 178 Q HA 0.460 4.788 4.340 -0.020 0.000 0.288 178 Q C -1.273 174.822 176.000 0.158 0.000 1.051 178 Q CA -0.917 54.953 55.803 0.111 0.000 0.788 178 Q CB 2.526 31.316 28.738 0.087 0.000 1.469 178 Q HN 0.477 nan 8.270 nan 0.000 0.416 179 N N 0.398 119.170 118.700 0.120 0.000 3.112 179 N HA 0.040 4.768 4.740 -0.020 0.000 0.231 179 N C -0.875 174.677 175.510 0.070 0.000 1.385 179 N CA 0.106 53.228 53.050 0.120 0.000 0.790 179 N CB 1.201 39.793 38.487 0.175 0.000 1.563 179 N HN 0.718 nan 8.380 nan 0.000 0.613 180 T N -1.479 113.104 114.554 0.048 0.000 3.144 180 T HA 0.224 4.562 4.350 -0.020 0.000 0.249 180 T C 0.728 175.442 174.700 0.024 0.000 1.089 180 T CA -0.062 62.058 62.100 0.034 0.000 0.989 180 T CB 0.070 68.955 68.868 0.029 0.000 0.992 180 T HN 0.184 nan 8.240 nan 0.000 0.540 181 N N 0.000 118.713 118.700 0.022 0.000 1.763 181 N HA 0.000 4.728 4.740 -0.020 0.000 0.220 181 N CA 0.000 53.057 53.050 0.012 0.000 0.885 181 N CB 0.000 38.487 38.487 0.000 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667