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 2p35_1_A DATA FIRST_RESID 5 DATA SEQUENCE AQQYLKFEDE RTRPARDLLA QVPLERVLNG YDLGCGPGNS TELLTDRYGV DATA SEQUENCE NVITGIDSDD DXLEKAADRL PNTNFGKADL ATWKPAQKAD LLYANAVFQW DATA SEQUENCE VPDHLAVLSQ LXDQLESGGV LAVQXPDNLQ EPTHIAXHET ADGGPWKDAF DATA SEQUENCE XXXXXXXKPL PPPSDYFNAL SPKSSRVDVW HTVYNHPXKD ADSIVEWVKG DATA SEQUENCE TGLRPYLAAA GEENREAFLA DYTRRIAAAY PPXADGRLLL RFPRLFVVAV DATA SEQUENCE KK 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.632 177.584 0.080 0.000 1.274 5 A CA 0.000 52.126 52.037 0.149 0.000 0.836 5 A CB 0.000 19.063 19.000 0.105 0.000 0.831 6 Q N 1.208 121.018 119.800 0.016 0.000 2.124 6 Q HA -0.186 4.156 4.340 0.004 0.000 0.202 6 Q C 1.979 177.920 176.000 -0.098 0.000 0.977 6 Q CA 2.534 58.326 55.803 -0.019 0.000 0.850 6 Q CB -0.434 28.296 28.738 -0.013 0.000 0.901 6 Q HN 0.833 nan 8.270 nan 0.000 0.429 7 Q N -1.764 117.915 119.800 -0.201 0.000 2.364 7 Q HA -0.132 4.210 4.340 0.004 0.000 0.207 7 Q C 0.544 176.276 176.000 -0.446 0.000 0.970 7 Q CA 1.087 56.669 55.803 -0.369 0.000 0.888 7 Q CB -0.094 28.333 28.738 -0.518 0.000 0.951 7 Q HN 0.452 nan 8.270 nan 0.000 0.469 8 Y N 0.581 120.840 120.300 -0.069 0.000 2.458 8 Y HA 0.304 4.857 4.550 0.004 0.000 0.256 8 Y C 0.358 176.179 175.900 -0.132 0.000 1.159 8 Y CA -0.596 57.455 58.100 -0.082 0.000 1.261 8 Y CB 0.458 38.885 38.460 -0.054 0.000 1.119 8 Y HN -0.012 nan 8.280 nan 0.000 0.524 9 L N 1.870 123.037 121.223 -0.093 0.000 2.410 9 L HA 0.165 4.507 4.340 0.004 0.000 0.273 9 L C 0.233 176.813 176.870 -0.483 0.000 1.152 9 L CA 0.178 54.832 54.840 -0.309 0.000 0.855 9 L CB 0.682 42.492 42.059 -0.416 0.000 1.129 9 L HN 0.041 nan 8.230 nan 0.000 0.463 10 K N 4.036 124.129 120.400 -0.511 0.000 2.640 10 K HA 0.412 4.734 4.320 0.004 0.000 0.245 10 K C -1.521 174.886 176.600 -0.322 0.000 0.962 10 K CA -0.522 55.535 56.287 -0.384 0.000 0.896 10 K CB 0.783 33.196 32.500 -0.146 0.000 1.147 10 K HN 0.159 nan 8.250 nan 0.000 0.445 11 F N 2.247 122.209 119.950 0.020 0.000 2.404 11 F HA 0.364 4.893 4.527 0.004 0.000 0.339 11 F C 0.816 176.627 175.800 0.018 0.000 1.105 11 F CA -0.811 57.200 58.000 0.019 0.000 1.087 11 F CB 0.966 39.976 39.000 0.017 0.000 1.143 11 F HN 0.307 nan 8.300 nan 0.000 0.491 12 E N 0.625 120.951 120.200 0.210 0.000 2.318 12 E HA 0.066 4.419 4.350 0.004 0.000 0.265 12 E C -0.778 175.890 176.600 0.114 0.000 1.069 12 E CA -0.667 55.807 56.400 0.123 0.000 0.893 12 E CB 0.997 30.752 29.700 0.091 0.000 1.076 12 E HN 0.434 nan 8.360 nan 0.000 0.414 13 D N 1.726 122.176 120.400 0.083 0.000 2.451 13 D HA -0.101 4.541 4.640 0.004 0.000 0.254 13 D C 0.996 177.333 176.300 0.061 0.000 1.204 13 D CA 0.476 54.518 54.000 0.071 0.000 0.896 13 D CB 0.481 41.316 40.800 0.059 0.000 1.136 13 D HN 0.487 nan 8.370 nan 0.000 0.499 14 E N 3.752 123.985 120.200 0.055 0.000 2.160 14 E HA -0.234 4.119 4.350 0.004 0.000 0.195 14 E C 1.343 177.976 176.600 0.055 0.000 0.991 14 E CA 0.799 57.224 56.400 0.042 0.000 0.810 14 E CB 0.241 29.964 29.700 0.038 0.000 0.742 14 E HN 0.464 nan 8.360 nan 0.000 0.466 15 R N -0.363 120.182 120.500 0.074 0.000 2.189 15 R HA -0.055 4.288 4.340 0.004 0.000 0.223 15 R C 1.959 178.287 176.300 0.047 0.000 1.092 15 R CA 1.550 57.700 56.100 0.084 0.000 0.989 15 R CB -0.081 30.277 30.300 0.096 0.000 0.876 15 R HN 0.204 nan 8.270 nan 0.000 0.457 16 T N -2.439 112.140 114.554 0.042 0.000 3.176 16 T HA 0.178 4.530 4.350 0.004 0.000 0.263 16 T C 1.334 176.059 174.700 0.042 0.000 1.021 16 T CA -0.484 61.643 62.100 0.046 0.000 0.905 16 T CB 0.389 69.292 68.868 0.059 0.000 1.057 16 T HN -0.052 nan 8.240 nan 0.000 0.558 17 R N 2.868 123.366 120.500 -0.004 0.000 2.094 17 R HA 0.003 4.346 4.340 0.004 0.000 0.239 17 R C -1.088 175.216 176.300 0.007 0.000 1.137 17 R CA 1.776 57.858 56.100 -0.031 0.000 0.943 17 R CB -1.595 28.622 30.300 -0.138 0.000 0.850 17 R HN 0.339 nan 8.270 nan 0.000 0.433 18 P HA 0.018 nan 4.420 nan 0.000 0.216 18 P C 0.825 178.319 177.300 0.323 0.000 1.153 18 P CA 1.955 65.174 63.100 0.198 0.000 0.844 18 P CB -0.225 31.471 31.700 -0.007 0.000 0.787 19 A N 0.146 123.084 122.820 0.196 0.000 1.908 19 A HA -0.231 4.092 4.320 0.004 0.000 0.218 19 A C 2.256 180.044 177.584 0.341 0.000 1.181 19 A CA 1.596 53.812 52.037 0.297 0.000 0.627 19 A CB -1.095 18.058 19.000 0.255 0.000 0.818 19 A HN 0.065 nan 8.150 nan 0.000 0.445 20 R N -0.514 120.122 120.500 0.226 0.000 2.075 20 R HA -0.103 4.240 4.340 0.004 0.000 0.232 20 R C 1.618 178.048 176.300 0.217 0.000 1.126 20 R CA 1.394 57.603 56.100 0.182 0.000 0.963 20 R CB -0.400 29.969 30.300 0.114 0.000 0.858 20 R HN 0.452 nan 8.270 nan 0.000 0.435 21 D N 0.805 121.358 120.400 0.256 0.000 2.144 21 D HA -0.151 4.491 4.640 0.004 0.000 0.199 21 D C 1.805 178.315 176.300 0.350 0.000 0.984 21 D CA 0.824 54.972 54.000 0.246 0.000 0.834 21 D CB -0.165 40.786 40.800 0.251 0.000 0.955 21 D HN 0.036 nan 8.370 nan 0.000 0.465 22 L N 0.473 122.013 121.223 0.528 0.000 1.994 22 L HA -0.099 4.243 4.340 0.004 0.000 0.208 22 L C 2.084 179.258 176.870 0.507 0.000 1.071 22 L CA 1.318 56.520 54.840 0.603 0.000 0.745 22 L CB -0.739 41.620 42.059 0.499 0.000 0.892 22 L HN 0.013 nan 8.230 nan 0.000 0.431 23 L N 0.029 121.543 121.223 0.485 0.000 2.131 23 L HA -0.059 4.284 4.340 0.004 0.000 0.210 23 L C 2.447 179.457 176.870 0.232 0.000 1.092 23 L CA 1.936 56.996 54.840 0.367 0.000 0.759 23 L CB -1.095 41.079 42.059 0.190 0.000 0.903 23 L HN 0.308 nan 8.230 nan 0.000 0.435 24 A N -1.432 121.499 122.820 0.184 0.000 2.070 24 A HA -0.170 4.153 4.320 0.004 0.000 0.220 24 A C 1.925 179.565 177.584 0.095 0.000 1.159 24 A CA 1.353 53.451 52.037 0.102 0.000 0.656 24 A CB -0.368 18.669 19.000 0.060 0.000 0.800 24 A HN 0.590 nan 8.150 nan 0.000 0.453 25 Q N -0.498 119.397 119.800 0.158 0.000 2.319 25 Q HA 0.185 4.527 4.340 0.004 0.000 0.202 25 Q C -0.180 175.936 176.000 0.194 0.000 0.896 25 Q CA 0.108 55.992 55.803 0.135 0.000 0.942 25 Q CB 0.136 28.968 28.738 0.156 0.000 1.083 25 Q HN 0.364 nan 8.270 nan 0.000 0.510 26 V N 4.807 124.857 119.914 0.226 0.000 2.405 26 V HA 0.099 4.222 4.120 0.004 0.000 0.264 26 V C -1.709 174.495 176.094 0.183 0.000 1.048 26 V CA -0.822 61.616 62.300 0.230 0.000 0.966 26 V CB 0.896 32.898 31.823 0.298 0.000 1.015 26 V HN 0.098 nan 8.190 nan 0.000 0.477 27 P HA 0.288 nan 4.420 nan 0.000 0.220 27 P C -0.614 176.754 177.300 0.113 0.000 1.793 27 P CA 0.050 63.217 63.100 0.113 0.000 0.917 27 P CB 0.039 31.792 31.700 0.089 0.000 1.755 28 L N 0.180 121.497 121.223 0.156 0.000 2.356 28 L HA 0.332 4.675 4.340 0.004 0.000 0.277 28 L C 1.387 178.403 176.870 0.244 0.000 0.996 28 L CA -0.575 54.346 54.840 0.136 0.000 0.822 28 L CB 2.230 44.308 42.059 0.030 0.000 1.256 28 L HN -0.109 nan 8.230 nan 0.000 0.413 29 E N 2.024 122.328 120.200 0.174 0.000 2.107 29 E HA 0.034 4.387 4.350 0.004 0.000 0.191 29 E C 0.222 176.994 176.600 0.287 0.000 0.982 29 E CA 0.899 57.412 56.400 0.189 0.000 0.809 29 E CB 0.391 30.151 29.700 0.101 0.000 0.756 29 E HN 0.442 nan 8.360 nan 0.000 0.459 30 R N 0.046 120.654 120.500 0.181 0.000 2.795 30 R HA 0.550 4.893 4.340 0.004 0.000 0.275 30 R C -1.464 174.762 176.300 -0.123 0.000 0.981 30 R CA -0.639 55.536 56.100 0.124 0.000 0.917 30 R CB 2.650 32.992 30.300 0.070 0.000 1.202 30 R HN -0.146 nan 8.270 nan 0.000 0.469 31 V N 3.602 123.386 119.914 -0.217 0.000 2.638 31 V HA 0.297 4.419 4.120 0.004 0.000 0.306 31 V C 0.257 176.263 176.094 -0.147 0.000 1.052 31 V CA -0.455 61.641 62.300 -0.341 0.000 0.885 31 V CB 2.052 33.413 31.823 -0.770 0.000 0.999 31 V HN 0.726 nan 8.190 nan 0.000 0.424 32 L N 2.571 123.731 121.223 -0.105 0.000 2.609 32 L HA 0.417 4.759 4.340 0.004 0.000 0.230 32 L C 0.557 177.384 176.870 -0.072 0.000 1.064 32 L CA 0.446 55.248 54.840 -0.063 0.000 0.873 32 L CB 0.390 42.430 42.059 -0.033 0.000 1.139 32 L HN 0.685 nan 8.230 nan 0.000 0.490 33 N N 0.460 119.116 118.700 -0.075 0.000 2.722 33 N HA 0.303 5.045 4.740 0.004 0.000 0.242 33 N C -0.544 174.917 175.510 -0.082 0.000 1.398 33 N CA -0.069 52.930 53.050 -0.084 0.000 0.755 33 N CB 0.995 39.501 38.487 0.032 0.000 1.268 33 N HN 0.082 nan 8.380 nan 0.000 0.522 34 G N 0.716 109.387 108.800 -0.214 0.000 2.434 34 G HA2 0.569 4.532 3.960 0.004 0.000 0.330 34 G HA3 0.569 4.532 3.960 0.004 0.000 0.330 34 G C -1.392 173.322 174.900 -0.311 0.000 1.155 34 G CA -0.220 44.813 45.100 -0.112 0.000 0.917 34 G HN 0.288 nan 8.290 nan 0.000 0.493 35 Y N -0.385 119.970 120.300 0.093 0.000 2.406 35 Y HA 0.322 4.875 4.550 0.004 0.000 0.340 35 Y C -0.618 175.341 175.900 0.098 0.000 0.975 35 Y CA -0.931 57.221 58.100 0.086 0.000 1.056 35 Y CB 2.712 41.270 38.460 0.163 0.000 1.210 35 Y HN 0.496 nan 8.280 nan 0.000 0.448 36 D N 3.764 124.262 120.400 0.163 0.000 2.396 36 D HA 0.342 4.985 4.640 0.004 0.000 0.225 36 D C -1.052 175.304 176.300 0.093 0.000 1.121 36 D CA -0.086 54.030 54.000 0.193 0.000 0.853 36 D CB 0.516 41.407 40.800 0.150 0.000 1.043 36 D HN 0.446 nan 8.370 nan 0.000 0.500 37 L N 2.985 124.243 121.223 0.058 0.000 2.326 37 L HA 0.481 4.824 4.340 0.004 0.000 0.278 37 L C 1.436 178.209 176.870 -0.162 0.000 1.092 37 L CA -0.864 53.893 54.840 -0.138 0.000 0.810 37 L CB 1.410 43.384 42.059 -0.142 0.000 1.153 37 L HN 0.693 nan 8.230 nan 0.000 0.439 38 G N 1.885 110.552 108.800 -0.222 0.000 2.350 38 G HA2 -0.293 3.670 3.960 0.004 0.000 0.298 38 G HA3 -0.293 3.670 3.960 0.004 0.000 0.298 38 G C 0.937 175.787 174.900 -0.084 0.000 1.037 38 G CA 0.295 45.287 45.100 -0.180 0.000 1.074 38 G HN 1.028 nan 8.290 nan 0.000 0.511 39 C N -1.027 118.252 119.300 -0.035 0.000 2.419 39 C HA 0.419 4.882 4.460 0.004 0.000 0.283 39 C C 2.660 177.650 174.990 0.001 0.000 1.373 39 C CA 0.518 59.561 59.018 0.042 0.000 1.781 39 C CB -1.317 26.511 27.740 0.146 0.000 1.886 39 C HN 2.477 nan 8.230 nan 0.000 0.520 40 G N 2.180 110.944 108.800 -0.059 0.000 2.582 40 G HA2 -0.257 3.706 3.960 0.004 0.000 0.288 40 G HA3 -0.257 3.706 3.960 0.004 0.000 0.288 40 G C -1.204 173.635 174.900 -0.103 0.000 1.247 40 G CA 0.548 45.594 45.100 -0.090 0.000 0.972 40 G HN 0.458 nan 8.290 nan 0.000 0.557 41 P HA 0.210 nan 4.420 nan 0.000 0.255 41 P C 1.044 178.289 177.300 -0.092 0.000 1.301 41 P CA 1.753 64.784 63.100 -0.115 0.000 0.817 41 P CB -0.036 31.609 31.700 -0.092 0.000 1.259 42 G N 0.500 109.276 108.800 -0.039 0.000 2.141 42 G HA2 -0.238 3.724 3.960 0.004 0.000 0.231 42 G HA3 -0.238 3.724 3.960 0.004 0.000 0.231 42 G C 1.039 175.968 174.900 0.048 0.000 0.984 42 G CA 0.044 45.164 45.100 0.033 0.000 0.660 42 G HN 0.240 nan 8.290 nan 0.000 0.525 43 N N 1.233 119.950 118.700 0.028 0.000 2.058 43 N HA -0.141 4.602 4.740 0.004 0.000 0.191 43 N C 2.665 178.208 175.510 0.056 0.000 1.037 43 N CA 2.136 55.207 53.050 0.035 0.000 0.848 43 N CB -0.455 38.047 38.487 0.026 0.000 1.021 43 N HN 0.750 nan 8.380 nan 0.000 0.422 44 S N 0.160 115.909 115.700 0.082 0.000 2.382 44 S HA -0.075 4.398 4.470 0.004 0.000 0.228 44 S C 2.014 176.656 174.600 0.070 0.000 1.027 44 S CA 1.471 59.745 58.200 0.125 0.000 0.991 44 S CB -0.880 62.457 63.200 0.229 0.000 0.823 44 S HN 0.255 nan 8.310 nan 0.000 0.469 45 T N 2.017 116.625 114.554 0.089 0.000 2.821 45 T HA -0.054 4.299 4.350 0.004 0.000 0.267 45 T C 1.742 176.463 174.700 0.036 0.000 1.046 45 T CA 1.459 63.607 62.100 0.080 0.000 1.139 45 T CB -0.390 68.594 68.868 0.193 0.000 0.871 45 T HN 0.649 nan 8.240 nan 0.000 0.454 46 E N 0.783 121.011 120.200 0.047 0.000 2.150 46 E HA -0.066 4.287 4.350 0.004 0.000 0.193 46 E C 2.054 178.648 176.600 -0.011 0.000 0.985 46 E CA 0.559 56.974 56.400 0.025 0.000 0.814 46 E CB -0.239 29.480 29.700 0.031 0.000 0.752 46 E HN 0.453 nan 8.360 nan 0.000 0.466 47 L N 0.499 121.709 121.223 -0.022 0.000 2.042 47 L HA -0.227 4.115 4.340 0.004 0.000 0.210 47 L C 2.506 179.310 176.870 -0.109 0.000 1.076 47 L CA 0.968 55.773 54.840 -0.058 0.000 0.749 47 L CB -0.428 41.601 42.059 -0.050 0.000 0.893 47 L HN 0.281 nan 8.230 nan 0.000 0.432 48 L N -0.576 120.574 121.223 -0.122 0.000 2.027 48 L HA -0.158 4.185 4.340 0.004 0.000 0.206 48 L C 2.881 179.746 176.870 -0.008 0.000 1.074 48 L CA 1.908 56.699 54.840 -0.081 0.000 0.745 48 L CB -1.085 40.914 42.059 -0.100 0.000 0.898 48 L HN 0.457 nan 8.230 nan 0.000 0.433 49 T N -4.047 110.496 114.554 -0.019 0.000 2.821 49 T HA -0.160 4.193 4.350 0.004 0.000 0.267 49 T C 1.478 176.160 174.700 -0.029 0.000 1.046 49 T CA 1.175 63.270 62.100 -0.009 0.000 1.139 49 T CB -0.344 68.518 68.868 -0.011 0.000 0.871 49 T HN 0.140 nan 8.240 nan 0.000 0.454 50 D N 1.354 121.724 120.400 -0.050 0.000 2.133 50 D HA -0.088 4.554 4.640 0.004 0.000 0.195 50 D C 2.246 178.473 176.300 -0.122 0.000 0.997 50 D CA 1.182 55.141 54.000 -0.068 0.000 0.840 50 D CB -0.295 40.468 40.800 -0.062 0.000 0.947 50 D HN 0.506 nan 8.370 nan 0.000 0.452 51 R N -1.282 119.091 120.500 -0.212 0.000 2.100 51 R HA -0.066 4.277 4.340 0.004 0.000 0.220 51 R C 1.227 177.247 176.300 -0.466 0.000 1.091 51 R CA 1.007 56.844 56.100 -0.438 0.000 0.986 51 R CB 0.071 29.933 30.300 -0.729 0.000 0.888 51 R HN 0.212 nan 8.270 nan 0.000 0.444 52 Y N -1.398 118.876 120.300 -0.043 0.000 2.430 52 Y HA 0.440 4.992 4.550 0.004 0.000 0.254 52 Y C 0.368 176.243 175.900 -0.041 0.000 1.088 52 Y CA 0.299 58.376 58.100 -0.040 0.000 1.267 52 Y CB 1.712 40.144 38.460 -0.046 0.000 1.204 52 Y HN 0.263 nan 8.280 nan 0.000 0.515 53 G N -0.023 108.823 108.800 0.077 0.000 2.592 53 G HA2 -0.023 3.939 3.960 0.004 0.000 0.685 53 G HA3 -0.023 3.939 3.960 0.004 0.000 0.685 53 G C 0.316 175.219 174.900 0.005 0.000 1.278 53 G CA -0.471 44.647 45.100 0.030 0.000 0.822 53 G HN 0.396 nan 8.290 nan 0.000 0.652 54 V N -1.462 118.445 119.914 -0.011 0.000 2.759 54 V HA -0.008 4.114 4.120 0.004 0.000 0.256 54 V C 1.766 177.825 176.094 -0.059 0.000 1.080 54 V CA 2.020 64.302 62.300 -0.029 0.000 1.101 54 V CB -0.258 31.556 31.823 -0.014 0.000 0.698 54 V HN 0.601 nan 8.190 nan 0.000 0.477 55 N N 0.908 119.579 118.700 -0.047 0.000 2.353 55 N HA 0.097 4.839 4.740 0.004 0.000 0.185 55 N C 1.423 176.883 175.510 -0.084 0.000 1.098 55 N CA 1.363 54.376 53.050 -0.062 0.000 0.872 55 N CB 1.194 39.659 38.487 -0.037 0.000 0.970 55 N HN 0.695 nan 8.380 nan 0.000 0.467 56 V N -2.147 117.717 119.914 -0.082 0.000 3.483 56 V HA 0.396 4.518 4.120 0.004 0.000 0.301 56 V C 0.191 176.181 176.094 -0.174 0.000 1.389 56 V CA -0.033 62.203 62.300 -0.107 0.000 1.101 56 V CB -0.009 31.774 31.823 -0.065 0.000 0.971 56 V HN -0.157 nan 8.190 nan 0.000 0.434 57 I N 0.983 121.434 120.570 -0.198 0.000 2.569 57 I HA 0.600 4.772 4.170 0.004 0.000 0.296 57 I C -0.316 175.580 176.117 -0.369 0.000 1.028 57 I CA 0.008 61.154 61.300 -0.257 0.000 1.082 57 I CB 1.836 39.740 38.000 -0.159 0.000 1.264 57 I HN 0.101 nan 8.210 nan 0.000 0.429 58 T N 3.862 118.146 114.554 -0.449 0.000 2.841 58 T HA 0.534 4.887 4.350 0.004 0.000 0.285 58 T C 0.254 174.805 174.700 -0.248 0.000 0.991 58 T CA -0.608 61.243 62.100 -0.415 0.000 0.966 58 T CB 1.787 70.452 68.868 -0.337 0.000 0.962 58 T HN 0.817 nan 8.240 nan 0.000 0.438 59 G N 2.930 111.526 108.800 -0.340 0.000 2.372 59 G HA2 0.574 4.537 3.960 0.004 0.000 0.283 59 G HA3 0.574 4.537 3.960 0.004 0.000 0.283 59 G C -0.560 174.412 174.900 0.121 0.000 1.177 59 G CA -0.444 44.687 45.100 0.051 0.000 0.842 59 G HN 0.610 nan 8.290 nan 0.000 0.503 60 I N 2.144 122.709 120.570 -0.010 0.000 2.436 60 I HA 0.488 4.661 4.170 0.004 0.000 0.289 60 I C -0.784 175.235 176.117 -0.162 0.000 1.010 60 I CA -0.560 60.638 61.300 -0.169 0.000 1.098 60 I CB 1.838 39.489 38.000 -0.582 0.000 1.266 60 I HN 0.404 nan 8.210 nan 0.000 0.434 61 D N 2.654 122.977 120.400 -0.128 0.000 2.655 61 D HA 0.191 4.833 4.640 0.004 0.000 0.229 61 D C 0.346 176.572 176.300 -0.123 0.000 1.229 61 D CA -0.165 53.752 54.000 -0.139 0.000 0.807 61 D CB 2.579 43.312 40.800 -0.112 0.000 1.514 61 D HN 0.494 nan 8.370 nan 0.000 0.444 62 S N 0.818 116.436 115.700 -0.137 0.000 2.593 62 S HA 0.034 4.506 4.470 0.004 0.000 0.217 62 S C 0.367 174.903 174.600 -0.107 0.000 0.966 62 S CA -0.046 58.089 58.200 -0.107 0.000 0.914 62 S CB 0.243 63.376 63.200 -0.111 0.000 0.776 62 S HN 0.370 nan 8.310 nan 0.000 0.523 63 D N 1.297 121.622 120.400 -0.126 0.000 2.349 63 D HA 0.289 4.931 4.640 0.004 0.000 0.232 63 D C 0.053 176.288 176.300 -0.108 0.000 1.071 63 D CA -0.428 53.497 54.000 -0.125 0.000 0.832 63 D CB 1.382 42.086 40.800 -0.160 0.000 1.086 63 D HN -0.167 nan 8.370 nan 0.000 0.504 64 D N 1.887 122.234 120.400 -0.088 0.000 2.144 64 D HA -0.133 4.510 4.640 0.004 0.000 0.199 64 D C 0.493 176.736 176.300 -0.094 0.000 0.984 64 D CA 0.926 54.879 54.000 -0.078 0.000 0.834 64 D CB 0.268 41.033 40.800 -0.059 0.000 0.955 64 D HN 0.532 nan 8.370 nan 0.000 0.465 68 E N 1.699 121.774 120.200 -0.209 0.000 2.058 68 E HA -0.214 4.139 4.350 0.004 0.000 0.194 68 E C 1.593 178.075 176.600 -0.197 0.000 0.997 68 E CA 1.590 57.887 56.400 -0.172 0.000 0.801 68 E CB 0.072 29.704 29.700 -0.113 0.000 0.746 68 E HN 0.350 nan 8.360 nan 0.000 0.450 69 K N 0.470 120.753 120.400 -0.195 0.000 2.026 69 K HA -0.127 4.195 4.320 0.004 0.000 0.208 69 K C 2.257 178.717 176.600 -0.233 0.000 1.048 69 K CA 1.143 57.326 56.287 -0.174 0.000 0.929 69 K CB -0.190 32.224 32.500 -0.143 0.000 0.713 69 K HN 0.051 nan 8.250 nan 0.000 0.439 70 A N 1.613 124.209 122.820 -0.373 0.000 1.902 70 A HA -0.144 4.178 4.320 0.004 0.000 0.217 70 A C 2.397 179.588 177.584 -0.654 0.000 1.181 70 A CA 1.949 53.659 52.037 -0.545 0.000 0.623 70 A CB -0.747 17.754 19.000 -0.831 0.000 0.818 70 A HN 0.353 nan 8.150 nan 0.000 0.443 71 A N -0.014 122.358 122.820 -0.746 0.000 1.902 71 A HA -0.186 4.136 4.320 0.004 0.000 0.217 71 A C 1.779 179.312 177.584 -0.084 0.000 1.181 71 A CA 1.861 53.714 52.037 -0.307 0.000 0.623 71 A CB -0.594 18.299 19.000 -0.178 0.000 0.818 71 A HN 0.479 nan 8.150 nan 0.000 0.443 72 D N -0.402 119.930 120.400 -0.114 0.000 2.104 72 D HA -0.194 4.449 4.640 0.004 0.000 0.194 72 D C 2.167 178.449 176.300 -0.031 0.000 0.994 72 D CA 1.799 55.765 54.000 -0.057 0.000 0.830 72 D CB -0.372 40.388 40.800 -0.066 0.000 0.959 72 D HN 0.747 nan 8.370 nan 0.000 0.452 73 R N 0.352 120.824 120.500 -0.047 0.000 2.193 73 R HA 0.021 4.363 4.340 0.004 0.000 0.213 73 R C 0.503 176.826 176.300 0.039 0.000 1.055 73 R CA 0.631 56.725 56.100 -0.010 0.000 0.995 73 R CB -0.035 30.251 30.300 -0.022 0.000 0.893 73 R HN 0.130 nan 8.270 nan 0.000 0.459 74 L N 2.139 123.416 121.223 0.090 0.000 2.488 74 L HA 0.399 4.741 4.340 0.004 0.000 0.250 74 L C -2.026 174.964 176.870 0.200 0.000 1.280 74 L CA -1.807 53.134 54.840 0.168 0.000 0.929 74 L CB 2.147 44.374 42.059 0.279 0.000 1.200 74 L HN -0.013 nan 8.230 nan 0.000 0.495 75 P HA -0.017 nan 4.420 nan 0.000 0.237 75 P C 0.408 177.755 177.300 0.078 0.000 1.178 75 P CA 0.846 64.001 63.100 0.090 0.000 0.766 75 P CB 0.257 31.986 31.700 0.047 0.000 0.876 76 N N -1.299 117.439 118.700 0.063 0.000 2.204 76 N HA 0.092 4.835 4.740 0.004 0.000 0.219 76 N C -0.396 175.111 175.510 -0.005 0.000 1.151 76 N CA 0.033 53.099 53.050 0.027 0.000 0.867 76 N CB 0.446 38.941 38.487 0.013 0.000 1.043 76 N HN -0.061 nan 8.380 nan 0.000 0.516 77 T N 0.340 114.894 114.554 -0.000 0.000 2.855 77 T HA 0.295 4.647 4.350 0.004 0.000 0.281 77 T C -0.302 174.214 174.700 -0.305 0.000 1.007 77 T CA -0.775 61.225 62.100 -0.166 0.000 1.009 77 T CB 1.110 69.861 68.868 -0.194 0.000 0.983 77 T HN 0.040 nan 8.240 nan 0.000 0.455 78 N N 1.723 120.183 118.700 -0.401 0.000 2.518 78 N HA 0.397 5.139 4.740 0.004 0.000 0.266 78 N C -1.159 173.947 175.510 -0.673 0.000 1.196 78 N CA 0.222 53.074 53.050 -0.330 0.000 0.947 78 N CB 0.380 38.745 38.487 -0.203 0.000 1.098 78 N HN 0.418 nan 8.380 nan 0.000 0.450 79 F N -0.532 119.422 119.950 0.008 0.000 2.574 79 F HA 0.496 5.026 4.527 0.004 0.000 0.313 79 F C 0.688 176.501 175.800 0.022 0.000 1.130 79 F CA -0.871 57.132 58.000 0.004 0.000 0.936 79 F CB 2.129 41.121 39.000 -0.013 0.000 1.219 79 F HN 0.369 nan 8.300 nan 0.000 0.445 80 G N 1.958 110.873 108.800 0.192 0.000 2.524 80 G HA2 0.509 4.472 3.960 0.004 0.000 0.310 80 G HA3 0.509 4.472 3.960 0.004 0.000 0.310 80 G C -1.838 173.109 174.900 0.078 0.000 1.279 80 G CA -0.916 44.268 45.100 0.140 0.000 0.974 80 G HN 0.503 nan 8.290 nan 0.000 0.484 81 K N 0.509 120.948 120.400 0.065 0.000 2.258 81 K HA 0.653 4.976 4.320 0.004 0.000 0.284 81 K C -0.311 176.311 176.600 0.037 0.000 1.051 81 K CA -0.240 56.061 56.287 0.022 0.000 0.923 81 K CB 0.943 33.454 32.500 0.018 0.000 1.046 81 K HN 0.723 nan 8.250 nan 0.000 0.474 82 A N 3.329 126.141 122.820 -0.014 0.000 2.608 82 A HA 0.251 4.574 4.320 0.004 0.000 0.292 82 A C -1.855 175.721 177.584 -0.014 0.000 1.066 82 A CA -0.870 51.189 52.037 0.037 0.000 0.676 82 A CB 1.395 20.476 19.000 0.135 0.000 1.277 82 A HN 0.732 nan 8.150 nan 0.000 0.413 83 D N 1.169 121.599 120.400 0.050 0.000 2.274 83 D HA 0.403 5.046 4.640 0.004 0.000 0.239 83 D C 0.818 177.178 176.300 0.099 0.000 1.104 83 D CA -0.332 53.688 54.000 0.034 0.000 0.840 83 D CB 1.267 42.092 40.800 0.042 0.000 1.100 83 D HN 0.452 nan 8.370 nan 0.000 0.477 84 L N 3.200 124.451 121.223 0.047 0.000 2.353 84 L HA -0.140 4.203 4.340 0.004 0.000 0.220 84 L C 2.459 179.475 176.870 0.242 0.000 1.133 84 L CA 0.664 55.590 54.840 0.143 0.000 0.798 84 L CB -0.256 41.790 42.059 -0.021 0.000 0.922 84 L HN 0.454 nan 8.230 nan 0.000 0.445 85 A N 0.247 123.172 122.820 0.175 0.000 1.978 85 A HA -0.226 4.096 4.320 0.004 0.000 0.220 85 A C 2.322 179.999 177.584 0.156 0.000 1.170 85 A CA 2.494 54.631 52.037 0.167 0.000 0.636 85 A CB -0.558 18.513 19.000 0.117 0.000 0.810 85 A HN 0.528 nan 8.150 nan 0.000 0.448 86 T N -7.017 107.635 114.554 0.164 0.000 2.954 86 T HA 0.099 4.452 4.350 0.004 0.000 0.252 86 T C 0.319 175.111 174.700 0.154 0.000 0.983 86 T CA 0.101 62.278 62.100 0.129 0.000 0.941 86 T CB -0.487 68.435 68.868 0.090 0.000 1.141 86 T HN 0.435 nan 8.240 nan 0.000 0.500 87 W N 4.722 126.038 121.300 0.026 0.000 2.314 87 W HA 0.325 4.987 4.660 0.004 0.000 0.339 87 W C -0.035 176.475 176.519 -0.014 0.000 1.293 87 W CA 0.057 57.405 57.345 0.005 0.000 1.288 87 W CB 0.499 29.962 29.460 0.006 0.000 1.186 87 W HN 0.392 nan 8.180 nan 0.000 0.566 88 K N 7.210 127.046 120.400 -0.939 0.000 2.469 88 K HA 0.604 4.927 4.320 0.004 0.000 0.254 88 K C -2.748 172.801 176.600 -1.751 0.000 0.939 88 K CA -2.033 53.526 56.287 -1.212 0.000 0.812 88 K CB 1.974 34.150 32.500 -0.540 0.000 1.301 88 K HN 0.134 nan 8.250 nan 0.000 0.433 89 P HA -0.016 nan 4.420 nan 0.000 0.269 89 P C 0.013 177.047 177.300 -0.444 0.000 1.215 89 P CA -0.243 62.268 63.100 -0.982 0.000 0.780 89 P CB 1.197 32.403 31.700 -0.823 0.000 0.898 90 A N 2.406 125.122 122.820 -0.172 0.000 2.119 90 A HA -0.077 4.246 4.320 0.004 0.000 0.217 90 A C 1.059 178.618 177.584 -0.041 0.000 1.153 90 A CA 0.999 52.987 52.037 -0.081 0.000 0.692 90 A CB -0.523 18.479 19.000 0.003 0.000 0.799 90 A HN 0.738 nan 8.150 nan 0.000 0.458 91 Q N -1.020 118.777 119.800 -0.003 0.000 2.421 91 Q HA 0.487 4.830 4.340 0.004 0.000 0.280 91 Q C -1.250 174.760 176.000 0.018 0.000 1.085 91 Q CA -1.323 54.488 55.803 0.014 0.000 0.807 91 Q CB 1.161 29.929 28.738 0.050 0.000 1.405 91 Q HN -0.100 nan 8.270 nan 0.000 0.419 92 K N 0.914 121.316 120.400 0.004 0.000 2.550 92 K HA 0.202 4.525 4.320 0.004 0.000 0.280 92 K C -0.318 176.333 176.600 0.085 0.000 0.987 92 K CA 0.501 56.795 56.287 0.012 0.000 1.048 92 K CB 0.332 32.837 32.500 0.009 0.000 0.879 92 K HN 0.735 nan 8.250 nan 0.000 0.491 93 A N 2.266 125.149 122.820 0.105 0.000 2.312 93 A HA 0.267 4.589 4.320 0.004 0.000 0.328 93 A C 0.518 178.180 177.584 0.129 0.000 1.158 93 A CA -0.567 51.601 52.037 0.219 0.000 0.821 93 A CB 0.510 19.695 19.000 0.309 0.000 1.170 93 A HN 0.724 nan 8.150 nan 0.000 0.490 94 D N 0.364 120.826 120.400 0.104 0.000 2.360 94 D HA 0.202 4.845 4.640 0.004 0.000 0.210 94 D C -0.106 176.221 176.300 0.045 0.000 1.047 94 D CA 0.192 54.219 54.000 0.046 0.000 0.854 94 D CB 0.178 40.976 40.800 -0.003 0.000 0.936 94 D HN 0.252 nan 8.370 nan 0.000 0.514 95 L N 0.255 121.538 121.223 0.099 0.000 2.505 95 L HA 0.449 4.792 4.340 0.004 0.000 0.266 95 L C -2.069 174.959 176.870 0.264 0.000 0.954 95 L CA -0.714 54.205 54.840 0.132 0.000 0.852 95 L CB 2.021 44.098 42.059 0.030 0.000 1.282 95 L HN -0.063 nan 8.230 nan 0.000 0.403 96 L N 5.801 127.186 121.223 0.270 0.000 2.353 96 L HA 0.441 4.784 4.340 0.004 0.000 0.270 96 L C -1.464 175.598 176.870 0.321 0.000 1.003 96 L CA -0.537 54.497 54.840 0.323 0.000 0.862 96 L CB 1.349 43.576 42.059 0.280 0.000 1.221 96 L HN 0.627 nan 8.230 nan 0.000 0.430 97 Y N 3.229 123.647 120.300 0.196 0.000 2.335 97 Y HA 0.715 5.268 4.550 0.004 0.000 0.338 97 Y C -0.396 175.595 175.900 0.151 0.000 0.977 97 Y CA -0.686 57.514 58.100 0.167 0.000 1.114 97 Y CB 1.756 40.307 38.460 0.152 0.000 1.182 97 Y HN 0.516 nan 8.280 nan 0.000 0.463 98 A N 5.692 128.367 122.820 -0.241 0.000 2.651 98 A HA 0.328 4.650 4.320 0.004 0.000 0.290 98 A C -1.596 175.822 177.584 -0.278 0.000 1.185 98 A CA -0.760 51.207 52.037 -0.116 0.000 0.746 98 A CB 0.230 19.340 19.000 0.184 0.000 1.213 98 A HN 0.811 nan 8.150 nan 0.000 0.429 99 N N 1.553 120.094 118.700 -0.265 0.000 2.426 99 N HA 0.495 5.238 4.740 0.004 0.000 0.257 99 N C 0.517 175.961 175.510 -0.110 0.000 1.002 99 N CA 0.767 53.691 53.050 -0.209 0.000 0.942 99 N CB 0.960 39.405 38.487 -0.070 0.000 1.112 99 N HN 1.610 nan 8.380 nan 0.000 0.499 100 A N 1.994 124.732 122.820 -0.136 0.000 2.791 100 A HA -0.171 4.151 4.320 0.004 0.000 0.292 100 A C 0.800 178.394 177.584 0.017 0.000 1.487 100 A CA 1.070 53.058 52.037 -0.081 0.000 0.760 100 A CB -1.892 17.064 19.000 -0.074 0.000 1.031 100 A HN 0.660 nan 8.150 nan 0.000 0.503 101 V N -2.141 117.745 119.914 -0.046 0.000 3.090 101 V HA 0.257 4.379 4.120 0.004 0.000 0.237 101 V C 1.683 177.736 176.094 -0.068 0.000 1.209 101 V CA 1.653 63.915 62.300 -0.063 0.000 1.209 101 V CB -0.113 31.530 31.823 -0.300 0.000 0.971 101 V HN 0.608 nan 8.190 nan 0.000 0.477 102 F N 2.111 122.053 119.950 -0.014 0.000 2.451 102 F HA -0.085 4.445 4.527 0.004 0.000 0.299 102 F C 2.560 178.256 175.800 -0.173 0.000 1.101 102 F CA 1.491 59.461 58.000 -0.049 0.000 1.436 102 F CB -0.377 38.595 39.000 -0.046 0.000 1.074 102 F HN 0.379 nan 8.300 nan 0.000 0.553 103 Q N -0.473 119.276 119.800 -0.084 0.000 2.368 103 Q HA -0.248 4.095 4.340 0.004 0.000 0.210 103 Q C 1.577 177.500 176.000 -0.128 0.000 0.982 103 Q CA 1.432 57.112 55.803 -0.205 0.000 0.884 103 Q CB -1.004 27.550 28.738 -0.306 0.000 0.933 103 Q HN 0.525 nan 8.270 nan 0.000 0.460 104 W N 1.154 122.439 121.300 -0.025 0.000 3.211 104 W HA 0.277 4.939 4.660 0.003 0.000 0.292 104 W C -0.158 176.375 176.519 0.023 0.000 1.268 104 W CA -0.400 56.938 57.345 -0.011 0.000 1.702 104 W CB 0.803 30.233 29.460 -0.050 0.000 1.092 104 W HN -0.189 nan 8.180 nan 0.000 0.643 105 V N 3.031 123.108 119.914 0.272 0.000 2.350 105 V HA 0.192 4.315 4.120 0.004 0.000 0.276 105 V C -1.873 174.379 176.094 0.263 0.000 1.028 105 V CA -1.858 60.604 62.300 0.269 0.000 0.860 105 V CB 0.833 32.881 31.823 0.375 0.000 0.990 105 V HN -0.298 nan 8.190 nan 0.000 0.453 106 P HA 0.000 nan 4.420 nan 0.000 0.264 106 P C 0.228 177.618 177.300 0.150 0.000 1.183 106 P CA 0.414 63.605 63.100 0.152 0.000 0.763 106 P CB 0.178 31.944 31.700 0.109 0.000 0.807 107 D N 1.985 122.452 120.400 0.112 0.000 2.755 107 D HA -0.231 4.411 4.640 0.004 0.000 0.227 107 D C 1.272 177.582 176.300 0.016 0.000 1.211 107 D CA 0.664 54.681 54.000 0.027 0.000 0.663 107 D CB -0.844 39.955 40.800 -0.003 0.000 0.983 107 D HN 0.636 nan 8.370 nan 0.000 0.407 108 H N -0.641 118.462 119.070 0.054 0.000 2.422 108 H HA -0.164 4.395 4.556 0.004 0.000 0.298 108 H C 2.000 177.273 175.328 -0.091 0.000 1.098 108 H CA 1.060 57.137 56.048 0.049 0.000 1.315 108 H CB -0.332 29.518 29.762 0.147 0.000 1.382 108 H HN 0.412 nan 8.280 nan 0.000 0.523 109 L N 1.816 122.616 121.223 -0.706 0.000 2.046 109 L HA 0.002 4.344 4.340 0.004 0.000 0.208 109 L C 2.846 179.550 176.870 -0.277 0.000 1.077 109 L CA 1.901 56.422 54.840 -0.532 0.000 0.747 109 L CB -1.282 40.383 42.059 -0.656 0.000 0.896 109 L HN 0.381 nan 8.230 nan 0.000 0.432 110 A N -1.244 121.453 122.820 -0.204 0.000 1.908 110 A HA -0.167 4.155 4.320 0.004 0.000 0.218 110 A C 2.280 179.817 177.584 -0.077 0.000 1.181 110 A CA 2.047 54.016 52.037 -0.114 0.000 0.627 110 A CB -1.051 17.904 19.000 -0.075 0.000 0.818 110 A HN 0.300 nan 8.150 nan 0.000 0.445 111 V N 0.329 120.208 119.914 -0.058 0.000 2.295 111 V HA -0.274 3.848 4.120 0.004 0.000 0.246 111 V C 2.575 178.620 176.094 -0.081 0.000 1.049 111 V CA 1.957 64.252 62.300 -0.009 0.000 1.024 111 V CB -0.873 31.015 31.823 0.109 0.000 0.648 111 V HN 0.580 nan 8.190 nan 0.000 0.447 112 L N 0.966 122.064 121.223 -0.208 0.000 2.012 112 L HA -0.212 4.130 4.340 0.004 0.000 0.210 112 L C 2.786 179.596 176.870 -0.100 0.000 1.073 112 L CA 2.134 56.846 54.840 -0.214 0.000 0.748 112 L CB -1.051 40.870 42.059 -0.231 0.000 0.891 112 L HN 0.581 nan 8.230 nan 0.000 0.431 113 S N -0.880 114.765 115.700 -0.091 0.000 2.382 113 S HA -0.206 4.267 4.470 0.004 0.000 0.228 113 S C 1.908 176.484 174.600 -0.039 0.000 1.027 113 S CA 0.828 58.993 58.200 -0.059 0.000 0.991 113 S CB -0.345 62.817 63.200 -0.065 0.000 0.823 113 S HN 0.398 nan 8.310 nan 0.000 0.469 114 Q N 1.167 120.945 119.800 -0.037 0.000 2.172 114 Q HA 0.305 4.648 4.340 0.004 0.000 0.200 114 Q C 1.242 177.230 176.000 -0.020 0.000 0.964 114 Q CA 0.309 56.097 55.803 -0.025 0.000 0.855 114 Q CB -0.718 28.009 28.738 -0.018 0.000 0.918 114 Q HN 0.565 nan 8.270 nan 0.000 0.444 118 Q N 0.555 120.325 119.800 -0.049 0.000 2.319 118 Q HA 0.299 4.642 4.340 0.004 0.000 0.202 118 Q C 0.546 176.525 176.000 -0.035 0.000 0.896 118 Q CA 0.200 55.955 55.803 -0.080 0.000 0.942 118 Q CB 1.237 29.877 28.738 -0.163 0.000 1.083 118 Q HN 0.342 nan 8.270 nan 0.000 0.510 119 L N 2.269 123.492 121.223 -0.000 0.000 2.334 119 L HA 0.193 4.535 4.340 0.004 0.000 0.277 119 L C 0.860 177.742 176.870 0.019 0.000 1.075 119 L CA -0.623 54.233 54.840 0.028 0.000 0.804 119 L CB 0.997 43.081 42.059 0.042 0.000 1.174 119 L HN 0.141 nan 8.230 nan 0.000 0.438 120 E N 1.485 121.701 120.200 0.027 0.000 2.392 120 E HA 0.121 4.473 4.350 0.004 0.000 0.256 120 E C -0.170 176.444 176.600 0.023 0.000 1.145 120 E CA -0.703 55.709 56.400 0.020 0.000 0.929 120 E CB 1.009 30.721 29.700 0.021 0.000 0.998 120 E HN 0.439 nan 8.360 nan 0.000 0.442 121 S N 1.044 116.755 115.700 0.019 0.000 2.563 121 S HA 0.244 4.716 4.470 0.004 0.000 0.294 121 S C 1.180 175.795 174.600 0.025 0.000 1.279 121 S CA 0.758 58.971 58.200 0.021 0.000 1.069 121 S CB -0.581 62.630 63.200 0.018 0.000 0.828 121 S HN 1.068 nan 8.310 nan 0.000 0.497 122 G N 3.276 112.095 108.800 0.030 0.000 2.205 122 G HA2 -0.199 3.764 3.960 0.004 0.000 0.261 122 G HA3 -0.199 3.764 3.960 0.004 0.000 0.261 122 G C 0.642 175.564 174.900 0.038 0.000 0.980 122 G CA 0.257 45.377 45.100 0.034 0.000 0.632 122 G HN 1.372 nan 8.290 nan 0.000 0.533 123 G N -0.971 107.851 108.800 0.038 0.000 2.664 123 G HA2 0.541 4.504 3.960 0.004 0.000 0.242 123 G HA3 0.541 4.504 3.960 0.004 0.000 0.242 123 G C -0.194 174.744 174.900 0.062 0.000 1.225 123 G CA 0.453 45.581 45.100 0.046 0.000 0.849 123 G HN 1.072 nan 8.290 nan 0.000 0.581 124 V N 1.382 121.344 119.914 0.079 0.000 2.540 124 V HA 0.364 4.486 4.120 0.004 0.000 0.302 124 V C -0.414 175.755 176.094 0.125 0.000 1.035 124 V CA -0.733 61.628 62.300 0.102 0.000 0.873 124 V CB 1.531 33.425 31.823 0.119 0.000 0.992 124 V HN 0.681 nan 8.190 nan 0.000 0.428 125 L N 5.008 126.296 121.223 0.109 0.000 2.272 125 L HA 0.890 5.233 4.340 0.004 0.000 0.289 125 L C 0.090 177.022 176.870 0.103 0.000 1.032 125 L CA -0.003 54.903 54.840 0.109 0.000 0.810 125 L CB 1.025 43.124 42.059 0.065 0.000 1.205 125 L HN 0.775 nan 8.230 nan 0.000 0.422 126 A N 5.308 128.198 122.820 0.116 0.000 2.353 126 A HA 0.802 5.124 4.320 0.004 0.000 0.299 126 A C -1.489 176.049 177.584 -0.078 0.000 1.089 126 A CA -0.499 51.581 52.037 0.072 0.000 0.736 126 A CB 1.414 20.536 19.000 0.203 0.000 1.195 126 A HN 0.512 nan 8.150 nan 0.000 0.447 127 V N 2.903 122.751 119.914 -0.111 0.000 2.709 127 V HA 0.585 4.708 4.120 0.004 0.000 0.308 127 V C -0.232 175.693 176.094 -0.282 0.000 1.062 127 V CA -0.533 61.678 62.300 -0.149 0.000 0.901 127 V CB 1.720 33.498 31.823 -0.074 0.000 1.003 127 V HN 1.001 nan 8.190 nan 0.000 0.425 131 D N 0.591 121.065 120.400 0.123 0.000 2.879 131 D HA 0.194 4.837 4.640 0.004 0.000 0.351 131 D C 0.102 176.391 176.300 -0.018 0.000 1.239 131 D CA -0.219 53.816 54.000 0.058 0.000 0.771 131 D CB 0.077 40.979 40.800 0.170 0.000 1.176 131 D HN 0.148 nan 8.370 nan 0.000 0.496 132 N N 0.095 118.684 118.700 -0.185 0.000 2.424 132 N HA 0.077 4.820 4.740 0.004 0.000 0.178 132 N C 1.875 177.130 175.510 -0.426 0.000 1.060 132 N CA 0.128 52.922 53.050 -0.427 0.000 0.901 132 N CB 0.387 38.436 38.487 -0.730 0.000 0.979 132 N HN 0.405 nan 8.380 nan 0.000 0.451 133 L N 0.418 121.453 121.223 -0.314 0.000 2.261 133 L HA -0.116 4.227 4.340 0.004 0.000 0.216 133 L C 1.547 178.401 176.870 -0.028 0.000 1.114 133 L CA 1.038 55.757 54.840 -0.201 0.000 0.777 133 L CB -0.117 41.890 42.059 -0.086 0.000 0.910 133 L HN 0.077 nan 8.230 nan 0.000 0.440 134 Q N -0.623 119.166 119.800 -0.020 0.000 2.282 134 Q HA 0.122 4.465 4.340 0.004 0.000 0.206 134 Q C 0.158 176.184 176.000 0.042 0.000 0.878 134 Q CA 0.132 55.952 55.803 0.029 0.000 0.944 134 Q CB 0.550 29.300 28.738 0.020 0.000 1.100 134 Q HN 0.356 nan 8.270 nan 0.000 0.509 135 E N 0.870 121.093 120.200 0.038 0.000 2.404 135 E HA 0.031 4.383 4.350 0.004 0.000 0.261 135 E C -1.637 175.038 176.600 0.123 0.000 1.074 135 E CA -1.874 54.568 56.400 0.070 0.000 0.917 135 E CB 0.520 30.255 29.700 0.058 0.000 0.965 135 E HN -0.080 nan 8.360 nan 0.000 0.433 136 P HA -0.200 nan 4.420 nan 0.000 0.217 136 P C 1.252 178.645 177.300 0.156 0.000 1.151 136 P CA 2.228 65.347 63.100 0.032 0.000 0.849 136 P CB 0.008 31.565 31.700 -0.238 0.000 0.787 137 T N -3.621 111.107 114.554 0.289 0.000 2.685 137 T HA -0.269 4.083 4.350 0.004 0.000 0.268 137 T C 1.696 176.482 174.700 0.144 0.000 1.034 137 T CA 1.599 63.839 62.100 0.232 0.000 1.149 137 T CB -1.318 67.674 68.868 0.208 0.000 0.860 137 T HN 0.299 nan 8.240 nan 0.000 0.449 138 H N 0.312 119.453 119.070 0.120 0.000 2.431 138 H HA 0.303 4.862 4.556 0.004 0.000 0.295 138 H C 2.441 177.838 175.328 0.114 0.000 1.038 138 H CA 0.903 57.006 56.048 0.092 0.000 1.360 138 H CB 0.056 29.858 29.762 0.066 0.000 1.433 138 H HN 0.343 nan 8.280 nan 0.000 0.536 139 I N 1.431 122.142 120.570 0.236 0.000 2.208 139 I HA -0.187 3.986 4.170 0.004 0.000 0.245 139 I C 1.728 177.889 176.117 0.074 0.000 1.097 139 I CA 0.502 61.954 61.300 0.253 0.000 1.363 139 I CB -0.216 37.888 38.000 0.174 0.000 1.051 139 I HN 0.099 nan 8.210 nan 0.000 0.413 143 E N 1.512 121.252 120.200 -0.767 0.000 2.077 143 E HA -0.069 4.284 4.350 0.004 0.000 0.193 143 E C 1.600 178.044 176.600 -0.261 0.000 0.989 143 E CA 2.035 58.110 56.400 -0.541 0.000 0.800 143 E CB 0.131 29.555 29.700 -0.461 0.000 0.746 143 E HN 0.438 nan 8.360 nan 0.000 0.452 144 T N 1.040 115.444 114.554 -0.250 0.000 2.746 144 T HA -0.145 4.207 4.350 0.004 0.000 0.267 144 T C 2.037 176.651 174.700 -0.143 0.000 1.039 144 T CA 1.262 63.187 62.100 -0.291 0.000 1.142 144 T CB -0.217 68.292 68.868 -0.598 0.000 0.866 144 T HN 0.249 nan 8.240 nan 0.000 0.444 145 A N 1.984 124.690 122.820 -0.190 0.000 1.902 145 A HA -0.127 4.196 4.320 0.004 0.000 0.217 145 A C 2.038 179.630 177.584 0.014 0.000 1.181 145 A CA 1.620 53.526 52.037 -0.218 0.000 0.623 145 A CB -0.519 17.911 19.000 -0.950 0.000 0.818 145 A HN 0.344 nan 8.150 nan 0.000 0.443 146 D N -0.785 119.614 120.400 -0.002 0.000 2.317 146 D HA 0.026 4.669 4.640 0.004 0.000 0.211 146 D C 1.777 178.067 176.300 -0.017 0.000 0.966 146 D CA 1.156 55.194 54.000 0.064 0.000 0.876 146 D CB -0.251 40.620 40.800 0.119 0.000 0.927 146 D HN 0.464 nan 8.370 nan 0.000 0.519 147 G N -0.109 108.638 108.800 -0.089 0.000 2.887 147 G HA2 0.231 4.193 3.960 0.004 0.000 0.211 147 G HA3 0.231 4.193 3.960 0.004 0.000 0.211 147 G C 0.852 175.564 174.900 -0.313 0.000 1.152 147 G CA 0.240 45.246 45.100 -0.156 0.000 0.769 147 G HN 0.310 nan 8.290 nan 0.000 0.541 148 G N 0.108 108.556 108.800 -0.587 0.000 2.511 148 G HA2 0.510 4.473 3.960 0.004 0.000 0.316 148 G HA3 0.510 4.473 3.960 0.004 0.000 0.316 148 G C -1.114 173.140 174.900 -1.077 0.000 1.210 148 G CA -0.933 43.394 45.100 -1.288 0.000 0.969 148 G HN -0.095 nan 8.290 nan 0.000 0.492 149 P HA -0.073 nan 4.420 nan 0.000 0.225 149 P C 0.856 178.068 177.300 -0.146 0.000 1.148 149 P CA 0.985 63.850 63.100 -0.391 0.000 0.779 149 P CB -0.005 31.558 31.700 -0.228 0.000 0.780 150 W N 1.704 123.112 121.300 0.181 0.000 3.180 150 W HA 0.224 4.885 4.660 0.001 0.000 0.254 150 W C 1.651 178.388 176.519 0.365 0.000 1.318 150 W CA -0.049 57.458 57.345 0.270 0.000 1.608 150 W CB -1.344 28.360 29.460 0.407 0.000 1.124 150 W HN -0.018 nan 8.180 nan 0.000 0.694 151 K N 0.446 120.974 120.400 0.215 0.000 2.127 151 K HA -0.280 4.043 4.320 0.004 0.000 0.208 151 K C 1.088 177.915 176.600 0.377 0.000 1.047 151 K CA 2.204 58.673 56.287 0.304 0.000 0.927 151 K CB -0.710 31.831 32.500 0.068 0.000 0.716 151 K HN 0.019 nan 8.250 nan 0.000 0.450 152 D N 1.222 121.769 120.400 0.245 0.000 2.218 152 D HA -0.070 4.572 4.640 0.004 0.000 0.204 152 D C 1.803 178.184 176.300 0.136 0.000 0.976 152 D CA 1.369 55.467 54.000 0.164 0.000 0.853 152 D CB -0.125 40.736 40.800 0.102 0.000 0.939 152 D HN 0.474 nan 8.370 nan 0.000 0.481 153 A N -0.679 122.220 122.820 0.130 0.000 2.209 153 A HA 0.062 4.384 4.320 0.004 0.000 0.212 153 A C 0.476 177.797 177.584 -0.439 0.000 1.158 153 A CA 0.481 52.399 52.037 -0.198 0.000 0.742 153 A CB -0.229 18.556 19.000 -0.359 0.000 0.790 153 A HN 0.055 nan 8.150 nan 0.000 0.472 163 P HA 0.151 nan 4.420 nan 0.000 0.272 163 P C -0.492 176.857 177.300 0.083 0.000 1.223 163 P CA -0.385 62.740 63.100 0.042 0.000 0.784 163 P CB 0.621 32.342 31.700 0.036 0.000 0.923 164 L N 3.035 124.323 121.223 0.108 0.000 2.426 164 L HA 0.197 4.539 4.340 0.004 0.000 0.271 164 L C -1.663 175.320 176.870 0.188 0.000 1.169 164 L CA -1.757 53.203 54.840 0.200 0.000 0.836 164 L CB -0.381 41.804 42.059 0.211 0.000 1.112 164 L HN 0.310 nan 8.230 nan 0.000 0.465 165 P HA 0.140 nan 4.420 nan 0.000 0.270 165 P C -2.450 174.985 177.300 0.224 0.000 1.223 165 P CA -0.961 62.199 63.100 0.099 0.000 0.785 165 P CB -0.260 31.359 31.700 -0.134 0.000 0.923 166 P HA 0.116 nan 4.420 nan 0.000 0.272 166 P C -2.080 175.402 177.300 0.303 0.000 1.230 166 P CA -1.446 61.759 63.100 0.175 0.000 0.788 166 P CB -0.323 31.440 31.700 0.104 0.000 0.949 167 P HA -0.235 nan 4.420 nan 0.000 0.216 167 P C 1.863 179.459 177.300 0.494 0.000 1.154 167 P CA 2.298 65.631 63.100 0.389 0.000 0.865 167 P CB -0.417 31.482 31.700 0.332 0.000 0.789 168 S N -1.178 114.732 115.700 0.350 0.000 2.383 168 S HA -0.216 4.257 4.470 0.004 0.000 0.229 168 S C 1.699 176.443 174.600 0.241 0.000 1.030 168 S CA 1.672 60.049 58.200 0.295 0.000 1.002 168 S CB -1.344 61.935 63.200 0.132 0.000 0.829 168 S HN 0.102 nan 8.310 nan 0.000 0.467 169 D N 0.637 121.123 120.400 0.143 0.000 2.178 169 D HA -0.012 4.630 4.640 0.004 0.000 0.202 169 D C 1.602 177.853 176.300 -0.082 0.000 0.974 169 D CA 1.033 55.025 54.000 -0.014 0.000 0.841 169 D CB -0.414 40.304 40.800 -0.138 0.000 0.953 169 D HN 0.562 nan 8.370 nan 0.000 0.478 170 Y N -0.292 120.030 120.300 0.036 0.000 2.200 170 Y HA -0.122 4.431 4.550 0.004 0.000 0.290 170 Y C 2.204 178.058 175.900 -0.077 0.000 1.137 170 Y CA 0.705 58.769 58.100 -0.061 0.000 1.163 170 Y CB -0.524 37.860 38.460 -0.127 0.000 0.988 170 Y HN -0.087 nan 8.280 nan 0.000 0.518 171 F N 0.466 120.514 119.950 0.163 0.000 2.095 171 F HA -0.261 4.268 4.527 0.004 0.000 0.298 171 F C 2.091 177.921 175.800 0.049 0.000 1.104 171 F CA 1.480 59.539 58.000 0.099 0.000 1.232 171 F CB -0.664 38.389 39.000 0.087 0.000 0.987 171 F HN 0.062 nan 8.300 nan 0.000 0.475 172 N N 0.186 119.010 118.700 0.207 0.000 2.166 172 N HA -0.149 4.593 4.740 0.004 0.000 0.186 172 N C 1.929 177.462 175.510 0.039 0.000 1.019 172 N CA 1.403 54.511 53.050 0.096 0.000 0.856 172 N CB -0.711 37.806 38.487 0.049 0.000 0.993 172 N HN 0.296 nan 8.380 nan 0.000 0.426 173 A N 0.198 123.017 122.820 -0.002 0.000 1.930 173 A HA 0.088 4.410 4.320 0.004 0.000 0.215 173 A C 2.149 179.724 177.584 -0.016 0.000 1.176 173 A CA 0.809 52.820 52.037 -0.043 0.000 0.632 173 A CB -0.210 18.717 19.000 -0.123 0.000 0.819 173 A HN 0.210 nan 8.150 nan 0.000 0.445 174 L N -1.919 119.308 121.223 0.007 0.000 2.500 174 L HA 0.071 4.414 4.340 0.004 0.000 0.219 174 L C 2.518 179.409 176.870 0.036 0.000 1.057 174 L CA 0.612 55.456 54.840 0.007 0.000 0.854 174 L CB -0.337 41.715 42.059 -0.012 0.000 1.078 174 L HN 0.189 nan 8.230 nan 0.000 0.480 175 S N 1.015 116.764 115.700 0.081 0.000 2.380 175 S HA -0.123 4.350 4.470 0.004 0.000 0.229 175 S C -0.565 174.082 174.600 0.079 0.000 1.043 175 S CA 1.753 60.025 58.200 0.120 0.000 1.038 175 S CB -1.106 62.218 63.200 0.206 0.000 0.872 175 S HN 0.290 nan 8.310 nan 0.000 0.456 176 P HA -0.067 nan 4.420 nan 0.000 0.219 176 P C 0.722 178.041 177.300 0.032 0.000 1.146 176 P CA 1.150 64.273 63.100 0.040 0.000 0.808 176 P CB -0.007 31.709 31.700 0.027 0.000 0.779 177 K N -1.442 118.975 120.400 0.029 0.000 2.358 177 K HA 0.230 4.552 4.320 0.004 0.000 0.197 177 K C 0.122 176.740 176.600 0.030 0.000 1.025 177 K CA 0.146 56.446 56.287 0.022 0.000 1.104 177 K CB 0.458 32.965 32.500 0.012 0.000 0.855 177 K HN 0.044 nan 8.250 nan 0.000 0.531 178 S N -0.054 115.671 115.700 0.042 0.000 2.536 178 S HA 0.102 4.575 4.470 0.004 0.000 0.298 178 S C 0.857 175.492 174.600 0.058 0.000 1.083 178 S CA -0.811 57.419 58.200 0.050 0.000 0.995 178 S CB 1.884 65.117 63.200 0.055 0.000 1.058 178 S HN 0.222 nan 8.310 nan 0.000 0.488 179 S N 1.438 117.173 115.700 0.057 0.000 2.436 179 S HA 0.053 4.526 4.470 0.004 0.000 0.228 179 S C 0.593 175.239 174.600 0.077 0.000 1.014 179 S CA -0.035 58.201 58.200 0.059 0.000 0.950 179 S CB -0.269 62.961 63.200 0.051 0.000 0.784 179 S HN 0.820 nan 8.310 nan 0.000 0.504 180 R N -0.828 119.724 120.500 0.087 0.000 2.629 180 R HA 0.723 5.065 4.340 0.004 0.000 0.266 180 R C -2.251 174.116 176.300 0.113 0.000 1.051 180 R CA -0.963 55.206 56.100 0.116 0.000 0.895 180 R CB 1.409 31.775 30.300 0.111 0.000 1.246 180 R HN 0.017 nan 8.270 nan 0.000 0.459 181 V N 1.010 121.015 119.914 0.152 0.000 2.735 181 V HA 0.418 4.541 4.120 0.004 0.000 0.310 181 V C -1.205 174.949 176.094 0.100 0.000 1.061 181 V CA -0.614 61.706 62.300 0.033 0.000 0.913 181 V CB 2.039 33.754 31.823 -0.181 0.000 1.005 181 V HN 0.848 nan 8.190 nan 0.000 0.428 182 D N 2.459 122.897 120.400 0.063 0.000 2.629 182 D HA 0.654 5.297 4.640 0.004 0.000 0.250 182 D C -1.273 175.135 176.300 0.181 0.000 1.126 182 D CA -0.142 53.990 54.000 0.221 0.000 0.852 182 D CB 2.121 43.102 40.800 0.301 0.000 1.335 182 D HN 0.274 nan 8.370 nan 0.000 0.518 183 V N 4.738 124.794 119.914 0.237 0.000 2.588 183 V HA 0.764 4.887 4.120 0.004 0.000 0.304 183 V C -0.747 175.595 176.094 0.414 0.000 1.042 183 V CA -0.750 61.635 62.300 0.141 0.000 0.877 183 V CB 1.274 33.089 31.823 -0.015 0.000 0.996 183 V HN 0.692 nan 8.190 nan 0.000 0.425 184 W N 3.068 124.442 121.300 0.123 0.000 3.075 184 W HA 0.763 5.426 4.660 0.005 0.000 0.334 184 W C -1.441 175.231 176.519 0.254 0.000 1.243 184 W CA -0.722 56.709 57.345 0.144 0.000 1.170 184 W CB 1.186 30.672 29.460 0.042 0.000 1.452 184 W HN 0.658 nan 8.180 nan 0.000 0.572 185 H N 0.876 120.095 119.070 0.248 0.000 2.689 185 H HA 0.504 5.063 4.556 0.004 0.000 0.346 185 H C -1.455 174.000 175.328 0.212 0.000 1.037 185 H CA -0.340 55.809 56.048 0.168 0.000 1.234 185 H CB 2.211 32.040 29.762 0.113 0.000 1.572 185 H HN 0.552 nan 8.280 nan 0.000 0.524 186 T N 4.949 119.494 114.554 -0.015 0.000 2.848 186 T HA 0.234 4.586 4.350 0.004 0.000 0.285 186 T C -0.399 174.194 174.700 -0.178 0.000 0.995 186 T CA -0.581 61.473 62.100 -0.076 0.000 0.970 186 T CB 1.607 70.341 68.868 -0.222 0.000 0.976 186 T HN 0.283 nan 8.240 nan 0.000 0.441 187 V N 4.727 124.581 119.914 -0.100 0.000 2.334 187 V HA 0.325 4.448 4.120 0.004 0.000 0.267 187 V C -0.705 175.350 176.094 -0.066 0.000 1.040 187 V CA -0.783 61.520 62.300 0.005 0.000 0.866 187 V CB -0.416 31.467 31.823 0.100 0.000 1.019 187 V HN 0.765 nan 8.190 nan 0.000 0.468 188 Y N 3.163 123.573 120.300 0.182 0.000 2.301 188 Y HA 0.366 4.919 4.550 0.004 0.000 0.328 188 Y C 0.943 176.916 175.900 0.122 0.000 1.242 188 Y CA -0.309 57.869 58.100 0.130 0.000 1.323 188 Y CB 0.779 39.346 38.460 0.178 0.000 1.266 188 Y HN 0.508 nan 8.280 nan 0.000 0.527 189 N N 1.345 120.125 118.700 0.133 0.000 2.372 189 N HA 0.205 4.947 4.740 0.004 0.000 0.285 189 N C -1.652 173.781 175.510 -0.129 0.000 1.008 189 N CA -0.741 52.353 53.050 0.072 0.000 0.880 189 N CB 1.220 39.732 38.487 0.041 0.000 1.239 189 N HN 0.642 nan 8.380 nan 0.000 0.484 190 H N 1.256 120.332 119.070 0.011 0.000 2.685 190 H HA 0.370 4.929 4.556 0.005 0.000 0.307 190 H C -2.000 173.279 175.328 -0.081 0.000 1.017 190 H CA -1.263 54.742 56.048 -0.072 0.000 1.237 190 H CB 1.072 30.722 29.762 -0.187 0.000 1.409 190 H HN 0.313 nan 8.280 nan 0.000 0.488 194 D N -1.423 118.969 120.400 -0.014 0.000 2.738 194 D HA 0.323 4.966 4.640 0.004 0.000 0.308 194 D C 0.411 176.693 176.300 -0.030 0.000 1.311 194 D CA -0.080 53.912 54.000 -0.014 0.000 0.799 194 D CB 0.437 41.236 40.800 -0.001 0.000 1.332 194 D HN 0.022 nan 8.370 nan 0.000 0.441 195 A N -0.013 122.791 122.820 -0.026 0.000 1.940 195 A HA -0.179 4.144 4.320 0.004 0.000 0.219 195 A C 1.684 179.254 177.584 -0.023 0.000 1.176 195 A CA 2.591 54.603 52.037 -0.042 0.000 0.631 195 A CB -1.223 17.759 19.000 -0.029 0.000 0.814 195 A HN 0.747 nan 8.150 nan 0.000 0.446 196 D N -0.016 120.386 120.400 0.004 0.000 2.123 196 D HA -0.181 4.462 4.640 0.004 0.000 0.196 196 D C 2.200 178.528 176.300 0.046 0.000 0.992 196 D CA 2.202 56.220 54.000 0.030 0.000 0.833 196 D CB -0.073 40.745 40.800 0.030 0.000 0.954 196 D HN 0.495 nan 8.370 nan 0.000 0.455 197 S N -0.399 115.322 115.700 0.035 0.000 2.383 197 S HA -0.135 4.338 4.470 0.004 0.000 0.227 197 S C 2.246 176.898 174.600 0.086 0.000 1.026 197 S CA 0.789 59.027 58.200 0.063 0.000 0.981 197 S CB -0.735 62.489 63.200 0.040 0.000 0.818 197 S HN 0.406 nan 8.310 nan 0.000 0.472 198 I N 1.397 121.970 120.570 0.006 0.000 2.179 198 I HA -0.136 4.037 4.170 0.004 0.000 0.242 198 I C 2.527 178.712 176.117 0.114 0.000 1.088 198 I CA 1.129 62.420 61.300 -0.015 0.000 1.357 198 I CB -0.556 37.312 38.000 -0.220 0.000 1.051 198 I HN 0.204 nan 8.210 nan 0.000 0.409 199 V N 0.610 120.591 119.914 0.113 0.000 2.282 199 V HA -0.281 3.842 4.120 0.004 0.000 0.249 199 V C 2.544 178.736 176.094 0.163 0.000 1.057 199 V CA 1.810 64.236 62.300 0.210 0.000 1.032 199 V CB -0.674 31.272 31.823 0.206 0.000 0.645 199 V HN 0.406 nan 8.190 nan 0.000 0.447 200 E N -0.885 119.394 120.200 0.133 0.000 2.085 200 E HA -0.246 4.107 4.350 0.004 0.000 0.194 200 E C 1.894 178.566 176.600 0.120 0.000 0.994 200 E CA 1.466 57.929 56.400 0.105 0.000 0.801 200 E CB -0.393 29.365 29.700 0.098 0.000 0.743 200 E HN 0.782 nan 8.360 nan 0.000 0.453 201 W N 1.617 122.924 121.300 0.012 0.000 2.333 201 W HA -0.200 4.462 4.660 0.004 0.000 0.316 201 W C 2.010 178.550 176.519 0.034 0.000 1.215 201 W CA 2.485 59.840 57.345 0.017 0.000 1.278 201 W CB -0.075 29.388 29.460 0.005 0.000 1.154 201 W HN 0.021 nan 8.180 nan 0.000 0.486 202 V N -0.761 119.299 119.914 0.244 0.000 3.141 202 V HA -0.124 3.999 4.120 0.004 0.000 0.265 202 V C 1.950 178.047 176.094 0.004 0.000 1.126 202 V CA 1.500 63.880 62.300 0.134 0.000 1.141 202 V CB -0.788 31.102 31.823 0.112 0.000 0.743 202 V HN 0.045 nan 8.190 nan 0.000 0.492 203 K N 1.563 121.955 120.400 -0.014 0.000 2.211 203 K HA -0.034 4.288 4.320 0.004 0.000 0.204 203 K C 1.865 178.428 176.600 -0.061 0.000 1.047 203 K CA 1.476 57.731 56.287 -0.053 0.000 0.935 203 K CB -0.377 32.095 32.500 -0.048 0.000 0.728 203 K HN 0.653 nan 8.250 nan 0.000 0.452 204 G N -0.443 108.293 108.800 -0.107 0.000 3.233 204 G HA2 -0.017 3.945 3.960 0.004 0.000 0.234 204 G HA3 -0.017 3.945 3.960 0.004 0.000 0.234 204 G C 0.701 175.583 174.900 -0.028 0.000 1.137 204 G CA 0.038 45.069 45.100 -0.116 0.000 0.763 204 G HN 0.104 nan 8.290 nan 0.000 0.549 205 T N -0.644 113.932 114.554 0.037 0.000 3.209 205 T HA 0.437 4.789 4.350 0.004 0.000 0.295 205 T C 1.321 176.141 174.700 0.199 0.000 0.977 205 T CA 0.763 62.959 62.100 0.160 0.000 0.922 205 T CB 0.416 69.452 68.868 0.280 0.000 1.152 205 T HN 0.669 nan 8.240 nan 0.000 0.527 206 G N 0.815 109.697 108.800 0.136 0.000 2.425 206 G HA2 -0.136 3.827 3.960 0.004 0.000 0.177 206 G HA3 -0.136 3.827 3.960 0.004 0.000 0.177 206 G C 0.651 175.634 174.900 0.139 0.000 0.999 206 G CA 0.011 45.216 45.100 0.174 0.000 0.723 206 G HN 0.317 nan 8.290 nan 0.000 0.491 207 L N 1.304 122.525 121.223 -0.003 0.000 2.217 207 L HA 0.348 4.691 4.340 0.004 0.000 0.211 207 L C 2.664 179.535 176.870 0.001 0.000 1.107 207 L CA 2.065 56.855 54.840 -0.084 0.000 0.783 207 L CB -0.528 41.383 42.059 -0.247 0.000 0.919 207 L HN 0.356 nan 8.230 nan 0.000 0.442 208 R N -0.303 120.202 120.500 0.009 0.000 2.081 208 R HA -0.134 4.208 4.340 0.004 0.000 0.235 208 R C -0.238 176.043 176.300 -0.032 0.000 1.131 208 R CA 1.694 57.778 56.100 -0.028 0.000 0.960 208 R CB -1.665 28.625 30.300 -0.018 0.000 0.856 208 R HN 0.381 nan 8.270 nan 0.000 0.436 209 P HA -0.161 nan 4.420 nan 0.000 0.215 209 P C -0.005 177.214 177.300 -0.135 0.000 1.157 209 P CA 1.305 64.354 63.100 -0.084 0.000 0.874 209 P CB -0.096 31.535 31.700 -0.115 0.000 0.790 210 Y N -1.506 118.774 120.300 -0.034 0.000 2.394 210 Y HA 0.072 4.625 4.550 0.004 0.000 0.351 210 Y C 2.199 177.851 175.900 -0.414 0.000 1.272 210 Y CA -0.067 57.969 58.100 -0.106 0.000 1.508 210 Y CB -0.328 38.020 38.460 -0.187 0.000 1.369 210 Y HN -0.179 nan 8.280 nan 0.000 0.639 211 L N -1.687 119.160 121.223 -0.626 0.000 3.246 211 L HA -0.468 3.875 4.340 0.004 0.000 0.368 211 L C 1.904 178.591 176.870 -0.306 0.000 3.893 211 L CA 1.127 55.619 54.840 -0.581 0.000 1.714 211 L CB -1.878 39.929 42.059 -0.419 0.000 3.108 211 L HN 0.780 nan 8.230 nan 0.000 0.819 212 A N -0.415 122.281 122.820 -0.206 0.000 1.877 212 A HA 0.035 4.358 4.320 0.004 0.000 0.216 212 A C 2.285 179.768 177.584 -0.169 0.000 1.186 212 A CA 3.221 55.166 52.037 -0.155 0.000 0.620 212 A CB -0.685 18.243 19.000 -0.121 0.000 0.822 212 A HN 0.750 nan 8.150 nan 0.000 0.443 213 A N -0.349 122.351 122.820 -0.200 0.000 1.933 213 A HA 0.176 4.498 4.320 0.004 0.000 0.218 213 A C 2.440 179.833 177.584 -0.318 0.000 1.175 213 A CA 2.022 53.865 52.037 -0.323 0.000 0.628 213 A CB -0.879 17.813 19.000 -0.513 0.000 0.814 213 A HN 1.082 nan 8.150 nan 0.000 0.444 214 A N -1.333 121.391 122.820 -0.160 0.000 2.014 214 A HA 0.418 4.741 4.320 0.004 0.000 0.218 214 A C 1.530 179.090 177.584 -0.040 0.000 1.163 214 A CA 1.476 53.490 52.037 -0.037 0.000 0.652 214 A CB -1.022 17.824 19.000 -0.258 0.000 0.808 214 A HN 2.191 nan 8.150 nan 0.000 0.449 215 G N -1.375 107.365 108.800 -0.099 0.000 2.712 215 G HA2 -0.065 3.898 3.960 0.004 0.000 0.686 215 G HA3 -0.065 3.898 3.960 0.004 0.000 0.686 215 G C 0.030 174.894 174.900 -0.059 0.000 1.181 215 G CA 0.037 45.104 45.100 -0.056 0.000 0.762 215 G HN 0.040 nan 8.290 nan 0.000 0.641 216 E N 0.495 120.668 120.200 -0.046 0.000 2.153 216 E HA -0.093 4.260 4.350 0.004 0.000 0.194 216 E C 2.341 178.935 176.600 -0.010 0.000 0.988 216 E CA 1.603 57.979 56.400 -0.039 0.000 0.811 216 E CB -0.002 29.679 29.700 -0.032 0.000 0.746 216 E HN 0.800 nan 8.360 nan 0.000 0.466 217 E N 0.202 120.412 120.200 0.016 0.000 2.268 217 E HA -0.088 4.264 4.350 0.004 0.000 0.195 217 E C 1.122 177.769 176.600 0.078 0.000 0.995 217 E CA 0.471 56.900 56.400 0.047 0.000 0.836 217 E CB 0.080 29.816 29.700 0.060 0.000 0.763 217 E HN 0.119 nan 8.360 nan 0.000 0.491 218 N N 0.234 118.974 118.700 0.067 0.000 2.203 218 N HA 0.032 4.775 4.740 0.004 0.000 0.207 218 N C 1.148 176.631 175.510 -0.045 0.000 1.130 218 N CA 0.009 53.111 53.050 0.086 0.000 0.861 218 N CB 0.362 38.950 38.487 0.169 0.000 1.005 218 N HN 0.107 nan 8.380 nan 0.000 0.507 219 R N 1.595 122.065 120.500 -0.050 0.000 2.080 219 R HA -0.078 4.264 4.340 0.004 0.000 0.236 219 R C 1.430 177.726 176.300 -0.005 0.000 1.137 219 R CA 1.477 57.531 56.100 -0.078 0.000 0.943 219 R CB 0.122 30.379 30.300 -0.071 0.000 0.846 219 R HN 0.210 nan 8.270 nan 0.000 0.431 220 E N -0.425 119.794 120.200 0.030 0.000 2.077 220 E HA -0.190 4.163 4.350 0.004 0.000 0.193 220 E C 1.901 178.561 176.600 0.099 0.000 0.989 220 E CA 1.214 57.650 56.400 0.060 0.000 0.800 220 E CB -0.075 29.660 29.700 0.059 0.000 0.746 220 E HN 0.493 nan 8.360 nan 0.000 0.452 221 A N 0.684 123.586 122.820 0.136 0.000 1.897 221 A HA -0.151 4.171 4.320 0.004 0.000 0.215 221 A C 1.935 179.661 177.584 0.236 0.000 1.181 221 A CA 0.805 52.984 52.037 0.237 0.000 0.620 221 A CB -0.717 18.527 19.000 0.407 0.000 0.821 221 A HN 0.307 nan 8.150 nan 0.000 0.443 222 F N 0.528 120.337 119.950 -0.235 0.000 2.069 222 F HA -0.204 4.325 4.527 0.003 0.000 0.298 222 F C 2.049 177.802 175.800 -0.078 0.000 1.113 222 F CA 1.943 59.688 58.000 -0.425 0.000 1.214 222 F CB -0.176 38.368 39.000 -0.761 0.000 0.978 222 F HN 0.142 nan 8.300 nan 0.000 0.474 223 L N -0.306 121.073 121.223 0.260 0.000 2.079 223 L HA -0.250 4.093 4.340 0.004 0.000 0.210 223 L C 2.758 179.739 176.870 0.185 0.000 1.081 223 L CA 1.108 56.086 54.840 0.230 0.000 0.752 223 L CB -1.077 41.061 42.059 0.131 0.000 0.896 223 L HN 0.276 nan 8.230 nan 0.000 0.433 224 A N 0.021 122.922 122.820 0.136 0.000 1.877 224 A HA -0.315 4.007 4.320 0.004 0.000 0.216 224 A C 1.974 179.608 177.584 0.084 0.000 1.186 224 A CA 2.276 54.374 52.037 0.102 0.000 0.620 224 A CB -0.737 18.320 19.000 0.095 0.000 0.822 224 A HN 0.469 nan 8.150 nan 0.000 0.443 225 D N -2.268 118.188 120.400 0.094 0.000 2.117 225 D HA -0.207 4.436 4.640 0.004 0.000 0.197 225 D C 1.758 178.063 176.300 0.009 0.000 0.987 225 D CA 1.441 55.467 54.000 0.044 0.000 0.829 225 D CB -0.265 40.576 40.800 0.068 0.000 0.961 225 D HN 0.483 nan 8.370 nan 0.000 0.460 226 Y N 0.723 120.958 120.300 -0.108 0.000 2.165 226 Y HA -0.195 4.358 4.550 0.004 0.000 0.286 226 Y C 2.275 178.152 175.900 -0.038 0.000 1.155 226 Y CA 1.993 60.032 58.100 -0.101 0.000 1.164 226 Y CB -0.644 37.792 38.460 -0.040 0.000 0.978 226 Y HN -0.022 nan 8.280 nan 0.000 0.513 227 T N 0.554 115.100 114.554 -0.013 0.000 2.777 227 T HA -0.145 4.208 4.350 0.004 0.000 0.266 227 T C 1.894 176.532 174.700 -0.103 0.000 1.040 227 T CA 1.615 63.673 62.100 -0.069 0.000 1.141 227 T CB -0.201 68.687 68.868 0.033 0.000 0.868 227 T HN 0.325 nan 8.240 nan 0.000 0.444 228 R N 0.863 121.324 120.500 -0.065 0.000 2.103 228 R HA -0.059 4.284 4.340 0.004 0.000 0.242 228 R C 2.721 178.962 176.300 -0.100 0.000 1.142 228 R CA 1.385 57.447 56.100 -0.062 0.000 0.960 228 R CB -0.231 30.046 30.300 -0.038 0.000 0.858 228 R HN 0.371 nan 8.270 nan 0.000 0.439 229 R N 0.091 120.498 120.500 -0.156 0.000 2.075 229 R HA -0.043 4.299 4.340 0.004 0.000 0.232 229 R C 2.281 178.469 176.300 -0.188 0.000 1.126 229 R CA 0.960 56.951 56.100 -0.182 0.000 0.963 229 R CB -0.221 29.945 30.300 -0.223 0.000 0.858 229 R HN 0.149 nan 8.270 nan 0.000 0.435 230 I N 0.985 121.389 120.570 -0.278 0.000 2.179 230 I HA -0.222 3.950 4.170 0.004 0.000 0.242 230 I C 2.520 178.646 176.117 0.015 0.000 1.088 230 I CA 1.401 62.617 61.300 -0.140 0.000 1.357 230 I CB -1.347 36.487 38.000 -0.276 0.000 1.051 230 I HN 0.150 nan 8.210 nan 0.000 0.409 231 A N 0.777 123.573 122.820 -0.039 0.000 1.933 231 A HA -0.115 4.208 4.320 0.004 0.000 0.218 231 A C 2.530 180.114 177.584 0.000 0.000 1.175 231 A CA 1.966 54.000 52.037 -0.004 0.000 0.628 231 A CB -0.703 18.284 19.000 -0.020 0.000 0.814 231 A HN 0.426 nan 8.150 nan 0.000 0.444 232 A N -0.643 122.158 122.820 -0.031 0.000 1.968 232 A HA 0.302 4.625 4.320 0.004 0.000 0.217 232 A C 2.304 179.851 177.584 -0.060 0.000 1.169 232 A CA 1.713 53.724 52.037 -0.044 0.000 0.638 232 A CB -0.605 18.360 19.000 -0.059 0.000 0.812 232 A HN 1.003 nan 8.150 nan 0.000 0.446 233 A N -2.300 120.477 122.820 -0.071 0.000 2.147 233 A HA 0.329 4.652 4.320 0.004 0.000 0.211 233 A C 0.273 177.628 177.584 -0.381 0.000 1.160 233 A CA 0.202 52.120 52.037 -0.198 0.000 0.781 233 A CB -0.137 18.728 19.000 -0.224 0.000 0.842 233 A HN 0.419 nan 8.150 nan 0.000 0.475 234 Y N 0.878 121.143 120.300 -0.058 0.000 2.721 234 Y HA 0.383 4.935 4.550 0.004 0.000 0.328 234 Y C -2.504 173.376 175.900 -0.033 0.000 1.003 234 Y CA -2.925 55.150 58.100 -0.041 0.000 1.275 234 Y CB 0.639 39.072 38.460 -0.044 0.000 1.097 234 Y HN 0.127 nan 8.280 nan 0.000 0.514 235 P HA 0.081 nan 4.420 nan 0.000 0.271 235 P C -2.171 175.157 177.300 0.048 0.000 1.216 235 P CA -0.910 62.205 63.100 0.024 0.000 0.771 235 P CB 0.284 31.980 31.700 -0.007 0.000 0.864 239 D N 0.004 120.406 120.400 0.004 0.000 2.340 239 D HA 0.354 4.997 4.640 0.004 0.000 0.220 239 D C 1.332 177.634 176.300 0.003 0.000 1.039 239 D CA 1.396 55.398 54.000 0.003 0.000 0.866 239 D CB -0.035 40.765 40.800 0.000 0.000 0.913 239 D HN 1.482 nan 8.370 nan 0.000 0.523 240 G N 0.267 109.071 108.800 0.006 0.000 2.241 240 G HA2 -0.311 3.651 3.960 0.004 0.000 0.244 240 G HA3 -0.311 3.651 3.960 0.004 0.000 0.244 240 G C 0.419 175.323 174.900 0.008 0.000 0.998 240 G CA -0.062 45.042 45.100 0.007 0.000 0.621 240 G HN 0.459 nan 8.290 nan 0.000 0.519 241 R N 0.334 120.837 120.500 0.006 0.000 2.643 241 R HA 0.520 4.863 4.340 0.004 0.000 0.270 241 R C 0.830 177.138 176.300 0.014 0.000 1.061 241 R CA 0.036 56.139 56.100 0.004 0.000 1.107 241 R CB 0.405 30.705 30.300 -0.001 0.000 0.999 241 R HN 0.344 nan 8.270 nan 0.000 0.460 242 L N 1.960 123.188 121.223 0.008 0.000 2.431 242 L HA 0.438 4.781 4.340 0.004 0.000 0.260 242 L C -0.369 176.519 176.870 0.031 0.000 1.098 242 L CA -1.032 53.827 54.840 0.032 0.000 0.800 242 L CB 0.557 42.617 42.059 0.002 0.000 1.210 242 L HN 0.336 nan 8.230 nan 0.000 0.465 243 L N 2.228 123.510 121.223 0.098 0.000 2.388 243 L HA 0.447 4.789 4.340 0.004 0.000 0.267 243 L C -0.957 176.006 176.870 0.153 0.000 0.995 243 L CA -0.251 54.646 54.840 0.096 0.000 0.864 243 L CB 1.425 43.539 42.059 0.092 0.000 1.216 243 L HN 0.348 nan 8.230 nan 0.000 0.430 244 L N 5.005 126.253 121.223 0.042 0.000 2.276 244 L HA 0.543 4.886 4.340 0.004 0.000 0.286 244 L C -0.071 176.891 176.870 0.152 0.000 1.061 244 L CA 0.139 54.990 54.840 0.019 0.000 0.807 244 L CB 0.815 42.755 42.059 -0.197 0.000 1.177 244 L HN 0.572 nan 8.230 nan 0.000 0.429 245 R N 3.977 124.594 120.500 0.194 0.000 2.404 245 R HA 0.423 4.766 4.340 0.004 0.000 0.291 245 R C -1.373 175.051 176.300 0.207 0.000 1.025 245 R CA -0.406 55.819 56.100 0.208 0.000 0.991 245 R CB 1.124 31.522 30.300 0.163 0.000 1.053 245 R HN 0.481 nan 8.270 nan 0.000 0.479 246 F N 4.375 124.458 119.950 0.222 0.000 2.532 246 F HA 0.385 4.914 4.527 0.004 0.000 0.365 246 F C -2.299 173.620 175.800 0.199 0.000 1.112 246 F CA -3.008 55.111 58.000 0.198 0.000 1.082 246 F CB 1.526 40.634 39.000 0.180 0.000 1.319 246 F HN 0.316 nan 8.300 nan 0.000 0.457 247 P HA 0.357 nan 4.420 nan 0.000 0.276 247 P C -1.093 176.316 177.300 0.182 0.000 1.235 247 P CA -0.135 63.078 63.100 0.188 0.000 0.772 247 P CB 0.755 32.570 31.700 0.191 0.000 0.871 248 R N 2.231 122.661 120.500 -0.117 0.000 2.604 248 R HA 0.573 4.915 4.340 0.004 0.000 0.281 248 R C -1.253 174.791 176.300 -0.427 0.000 1.020 248 R CA -1.121 54.869 56.100 -0.183 0.000 0.899 248 R CB 1.901 32.154 30.300 -0.078 0.000 1.205 248 R HN 0.322 nan 8.270 nan 0.000 0.450 249 L N 2.898 123.867 121.223 -0.424 0.000 2.295 249 L HA 0.575 4.917 4.340 0.004 0.000 0.285 249 L C -1.517 174.954 176.870 -0.665 0.000 1.035 249 L CA -0.048 54.587 54.840 -0.340 0.000 0.806 249 L CB 0.837 42.792 42.059 -0.172 0.000 1.214 249 L HN 0.481 nan 8.230 nan 0.000 0.426 250 F N 4.317 123.821 119.950 -0.743 0.000 2.520 250 F HA 0.694 5.223 4.527 0.005 0.000 0.322 250 F C -0.441 174.816 175.800 -0.906 0.000 1.103 250 F CA -0.861 56.529 58.000 -1.018 0.000 0.926 250 F CB 2.164 39.920 39.000 -2.073 0.000 1.154 250 F HN 0.085 nan 8.300 nan 0.000 0.453 251 V N 3.871 123.518 119.914 -0.446 0.000 2.577 251 V HA 0.553 4.676 4.120 0.004 0.000 0.303 251 V C -0.987 175.044 176.094 -0.105 0.000 1.042 251 V CA -0.781 61.338 62.300 -0.302 0.000 0.872 251 V CB 2.001 33.612 31.823 -0.354 0.000 0.998 251 V HN 0.500 nan 8.190 nan 0.000 0.423 252 V N 3.731 123.661 119.914 0.028 0.000 2.443 252 V HA 0.864 4.987 4.120 0.004 0.000 0.293 252 V C 0.119 176.257 176.094 0.075 0.000 1.021 252 V CA -0.430 61.941 62.300 0.118 0.000 0.848 252 V CB 1.728 33.715 31.823 0.274 0.000 0.998 252 V HN 1.010 nan 8.190 nan 0.000 0.424 253 A N 4.558 127.411 122.820 0.055 0.000 2.355 253 A HA 0.894 5.216 4.320 0.004 0.000 0.317 253 A C -0.870 176.753 177.584 0.066 0.000 1.094 253 A CA -0.601 51.462 52.037 0.043 0.000 0.764 253 A CB 1.818 20.826 19.000 0.012 0.000 1.230 253 A HN 0.661 nan 8.150 nan 0.000 0.448 254 V N 2.804 122.758 119.914 0.067 0.000 2.347 254 V HA 0.276 4.398 4.120 0.004 0.000 0.280 254 V C 0.306 176.433 176.094 0.054 0.000 1.021 254 V CA -0.812 61.528 62.300 0.067 0.000 0.847 254 V CB 1.112 32.977 31.823 0.070 0.000 0.990 254 V HN 0.944 nan 8.190 nan 0.000 0.444 255 K N 4.775 125.204 120.400 0.049 0.000 2.484 255 K HA 0.076 4.398 4.320 0.004 0.000 0.280 255 K C 0.362 176.984 176.600 0.037 0.000 1.013 255 K CA 0.396 56.706 56.287 0.039 0.000 1.029 255 K CB 0.224 32.745 32.500 0.035 0.000 0.902 255 K HN 0.653 nan 8.250 nan 0.000 0.481 256 K N 0.000 120.420 120.400 0.033 0.000 2.780 256 K HA 0.000 4.323 4.320 0.004 0.000 0.191 256 K CA 0.000 56.305 56.287 0.031 0.000 0.838 256 K CB 0.000 32.517 32.500 0.028 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543