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 3eem_1_B DATA FIRST_RESID 3 DATA SEQUENCE KVPVVGIVAA LLPEMGIGFQ GNLPWRLAKE MKYFREVTTL TNDNSKQNVV DATA SEQUENCE IMGRKTWESI PQKFRPLPKR INVVVSRSFD GELRKVEDGI YHSNSLRNCL DATA SEQUENCE TALQSSLANE NKIERIYIIG GGEIYRQSMD LADHWLITKI MPLPETTIPQ DATA SEQUENCE MDTFLQKQEL EQRFYDNSDK LVDFLPSSIQ LEGRLTSQEW NGELVKGLPV DATA SEQUENCE QEKGYQFYFT LYTKKLEHHH HHHHH 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.593 176.600 -0.012 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 4 V N 4.513 124.412 119.914 -0.026 0.000 2.508 4 V HA 0.285 4.406 4.120 0.002 0.000 0.281 4 V C -2.219 173.851 176.094 -0.041 0.000 1.041 4 V CA -1.387 60.887 62.300 -0.043 0.000 1.016 4 V CB 0.917 32.705 31.823 -0.058 0.000 0.984 4 V HN 0.175 nan 8.190 nan 0.000 0.478 5 P HA 0.098 nan 4.420 nan 0.000 0.265 5 P C -0.758 176.503 177.300 -0.066 0.000 1.193 5 P CA 0.076 63.180 63.100 0.007 0.000 0.765 5 P CB 0.445 32.184 31.700 0.065 0.000 0.823 6 V N 4.856 124.745 119.914 -0.043 0.000 2.370 6 V HA 0.331 4.451 4.120 0.002 0.000 0.283 6 V C 0.091 176.121 176.094 -0.107 0.000 1.023 6 V CA -0.391 61.848 62.300 -0.102 0.000 0.857 6 V CB 1.685 33.463 31.823 -0.075 0.000 0.985 6 V HN 0.223 nan 8.190 nan 0.000 0.443 7 V N 3.695 123.497 119.914 -0.187 0.000 2.525 7 V HA 0.664 4.785 4.120 0.002 0.000 0.299 7 V C 0.602 176.589 176.094 -0.179 0.000 1.034 7 V CA -0.548 61.678 62.300 -0.124 0.000 0.863 7 V CB 1.893 33.731 31.823 0.025 0.000 0.999 7 V HN 0.912 nan 8.190 nan 0.000 0.423 8 G N 3.694 112.161 108.800 -0.554 0.000 2.390 8 G HA2 0.633 4.594 3.960 0.002 0.000 0.270 8 G HA3 0.633 4.594 3.960 0.002 0.000 0.270 8 G C -0.870 174.045 174.900 0.024 0.000 1.211 8 G CA -0.241 44.461 45.100 -0.663 0.000 0.842 8 G HN 0.749 nan 8.290 nan 0.000 0.519 9 I N 2.270 123.033 120.570 0.321 0.000 2.499 9 I HA 0.694 4.865 4.170 0.002 0.000 0.288 9 I C -1.196 175.176 176.117 0.424 0.000 1.048 9 I CA -0.864 60.689 61.300 0.420 0.000 1.062 9 I CB 1.947 40.206 38.000 0.432 0.000 1.238 9 I HN 0.451 nan 8.210 nan 0.000 0.426 10 V N 6.360 126.462 119.914 0.313 0.000 3.147 10 V HA 0.839 4.960 4.120 0.002 0.000 0.299 10 V C -1.307 174.881 176.094 0.156 0.000 1.302 10 V CA -0.203 62.203 62.300 0.177 0.000 1.015 10 V CB 2.226 33.944 31.823 -0.174 0.000 1.086 10 V HN 0.864 nan 8.190 nan 0.000 0.437 11 A N 4.324 127.233 122.820 0.149 0.000 2.287 11 A HA 0.988 5.309 4.320 0.002 0.000 0.317 11 A C -0.157 177.536 177.584 0.181 0.000 1.220 11 A CA 0.124 52.240 52.037 0.132 0.000 0.835 11 A CB 1.081 20.196 19.000 0.191 0.000 1.180 11 A HN 2.025 nan 8.150 nan 0.000 0.500 12 A N 2.314 125.143 122.820 0.016 0.000 2.371 12 A HA 0.692 5.013 4.320 0.002 0.000 0.311 12 A C -0.959 176.570 177.584 -0.092 0.000 1.068 12 A CA -0.504 51.557 52.037 0.039 0.000 0.744 12 A CB 1.034 20.011 19.000 -0.038 0.000 1.239 12 A HN 1.150 nan 8.150 nan 0.000 0.435 13 L N 2.782 124.011 121.223 0.010 0.000 2.290 13 L HA 0.471 4.812 4.340 0.002 0.000 0.284 13 L C -0.362 176.516 176.870 0.013 0.000 1.078 13 L CA -0.095 54.691 54.840 -0.089 0.000 0.815 13 L CB 0.548 42.659 42.059 0.086 0.000 1.162 13 L HN 0.659 nan 8.230 nan 0.000 0.435 14 L N 6.778 127.974 121.223 -0.046 0.000 2.439 14 L HA 0.346 4.687 4.340 0.002 0.000 0.261 14 L C -1.211 175.832 176.870 0.288 0.000 1.153 14 L CA -1.425 53.470 54.840 0.091 0.000 0.808 14 L CB 0.398 42.470 42.059 0.022 0.000 1.126 14 L HN 0.557 nan 8.230 nan 0.000 0.460 15 P HA -0.026 nan 4.420 nan 0.000 0.235 15 P C 0.598 177.979 177.300 0.134 0.000 1.177 15 P CA 0.702 63.935 63.100 0.223 0.000 0.785 15 P CB 0.381 32.178 31.700 0.161 0.000 0.885 16 E N -0.089 120.206 120.200 0.160 0.000 2.427 16 E HA 0.077 4.428 4.350 0.002 0.000 0.196 16 E C 0.996 177.744 176.600 0.247 0.000 1.028 16 E CA 0.039 56.536 56.400 0.161 0.000 0.864 16 E CB -0.430 29.384 29.700 0.189 0.000 0.813 16 E HN 0.262 nan 8.360 nan 0.000 0.514 17 M N -0.147 119.566 119.600 0.189 0.000 2.503 17 M HA -0.135 4.346 4.480 0.002 0.000 0.208 17 M C 0.459 176.872 176.300 0.187 0.000 0.434 17 M CA 0.672 56.045 55.300 0.122 0.000 0.551 17 M CB -1.975 30.634 32.600 0.016 0.000 2.025 17 M HN 0.083 nan 8.290 nan 0.000 0.827 18 G N 1.050 109.974 108.800 0.208 0.000 2.442 18 G HA2 0.496 4.457 3.960 0.002 0.000 0.249 18 G HA3 0.496 4.457 3.960 0.002 0.000 0.249 18 G C 0.735 175.612 174.900 -0.039 0.000 1.263 18 G CA -0.052 44.963 45.100 -0.141 0.000 0.846 18 G HN 0.794 nan 8.290 nan 0.000 0.555 19 I N -0.516 119.933 120.570 -0.202 0.000 4.557 19 I HA 0.560 4.731 4.170 0.002 0.000 0.333 19 I C 0.605 176.543 176.117 -0.298 0.000 1.332 19 I CA -0.221 61.016 61.300 -0.104 0.000 1.240 19 I CB 0.870 38.877 38.000 0.013 0.000 1.312 19 I HN 0.624 nan 8.210 nan 0.000 0.457 20 G N 1.000 109.601 108.800 -0.331 0.000 2.673 20 G HA2 0.557 4.518 3.960 0.002 0.000 0.292 20 G HA3 0.557 4.518 3.960 0.002 0.000 0.292 20 G C -2.330 172.494 174.900 -0.127 0.000 1.450 20 G CA -0.473 44.463 45.100 -0.272 0.000 0.837 20 G HN 0.046 nan 8.290 nan 0.000 0.505 21 F N 0.657 120.446 119.950 -0.269 0.000 2.605 21 F HA 0.479 5.007 4.527 0.002 0.000 0.320 21 F C 0.418 176.133 175.800 -0.142 0.000 1.159 21 F CA -0.545 57.344 58.000 -0.184 0.000 0.999 21 F CB 1.929 40.831 39.000 -0.163 0.000 1.258 21 F HN 0.709 nan 8.300 nan 0.000 0.464 22 Q N 4.628 124.002 119.800 -0.711 0.000 2.423 22 Q HA -0.198 4.143 4.340 0.002 0.000 0.332 22 Q C 1.103 176.916 176.000 -0.313 0.000 1.355 22 Q CA 1.261 56.711 55.803 -0.588 0.000 0.947 22 Q CB -1.558 26.677 28.738 -0.840 0.000 1.189 22 Q HN 1.600 nan 8.270 nan 0.000 0.418 23 G N -1.172 107.495 108.800 -0.222 0.000 2.205 23 G HA2 -0.290 3.671 3.960 0.002 0.000 0.261 23 G HA3 -0.290 3.671 3.960 0.002 0.000 0.261 23 G C 0.032 174.839 174.900 -0.156 0.000 0.980 23 G CA 0.281 45.286 45.100 -0.160 0.000 0.632 23 G HN 0.436 nan 8.290 nan 0.000 0.533 24 N N -0.430 118.164 118.700 -0.177 0.000 2.381 24 N HA 0.598 5.339 4.740 0.002 0.000 0.294 24 N C 0.330 175.687 175.510 -0.256 0.000 1.216 24 N CA -0.745 52.192 53.050 -0.187 0.000 0.803 24 N CB 1.215 39.609 38.487 -0.155 0.000 1.372 24 N HN 0.155 nan 8.380 nan 0.000 0.500 25 L N 1.569 122.590 121.223 -0.336 0.000 2.456 25 L HA 0.165 4.506 4.340 0.002 0.000 0.272 25 L C -1.262 175.212 176.870 -0.661 0.000 1.189 25 L CA -1.013 53.471 54.840 -0.593 0.000 0.846 25 L CB 0.036 41.739 42.059 -0.594 0.000 1.111 25 L HN 0.348 nan 8.230 nan 0.000 0.475 26 P HA 0.029 nan 4.420 nan 0.000 0.253 26 P C -1.206 175.906 177.300 -0.314 0.000 1.260 26 P CA 0.290 63.024 63.100 -0.609 0.000 0.800 26 P CB 0.043 31.421 31.700 -0.537 0.000 1.162 27 W N -1.661 119.561 121.300 -0.131 0.000 3.074 27 W HA 0.584 5.245 4.660 0.002 0.000 0.332 27 W C -0.949 175.495 176.519 -0.124 0.000 1.253 27 W CA -1.353 55.907 57.345 -0.142 0.000 1.180 27 W CB 0.802 30.023 29.460 -0.397 0.000 1.445 27 W HN -0.410 nan 8.180 nan 0.000 0.573 28 R N 2.227 122.834 120.500 0.178 0.000 2.352 28 R HA 0.638 4.978 4.340 0.002 0.000 0.304 28 R C -1.856 174.517 176.300 0.122 0.000 1.104 28 R CA -0.421 55.734 56.100 0.091 0.000 0.991 28 R CB 0.346 30.670 30.300 0.040 0.000 1.140 28 R HN 0.742 nan 8.270 nan 0.000 0.540 29 L N 4.330 125.620 121.223 0.111 0.000 2.342 29 L HA 0.503 4.844 4.340 0.002 0.000 0.276 29 L C 0.915 177.822 176.870 0.061 0.000 0.997 29 L CA -0.619 54.255 54.840 0.056 0.000 0.838 29 L CB 2.026 43.998 42.059 -0.144 0.000 1.224 29 L HN 0.764 nan 8.230 nan 0.000 0.416 30 A N 2.918 125.794 122.820 0.093 0.000 1.969 30 A HA -0.075 4.246 4.320 0.002 0.000 0.218 30 A C 2.064 179.734 177.584 0.142 0.000 1.169 30 A CA 1.212 53.305 52.037 0.093 0.000 0.635 30 A CB -0.102 18.947 19.000 0.082 0.000 0.810 30 A HN 0.758 nan 8.150 nan 0.000 0.445 31 K N -0.632 119.892 120.400 0.208 0.000 2.155 31 K HA -0.087 4.234 4.320 0.002 0.000 0.203 31 K C 2.000 178.845 176.600 0.407 0.000 1.052 31 K CA 0.979 57.449 56.287 0.305 0.000 0.948 31 K CB -0.028 32.695 32.500 0.370 0.000 0.728 31 K HN 0.396 nan 8.250 nan 0.000 0.448 32 E N 1.368 121.732 120.200 0.273 0.000 2.028 32 E HA -0.172 4.179 4.350 0.002 0.000 0.191 32 E C 1.919 178.684 176.600 0.275 0.000 0.988 32 E CA 1.144 57.667 56.400 0.205 0.000 0.799 32 E CB -0.039 29.459 29.700 -0.337 0.000 0.755 32 E HN 0.072 nan 8.360 nan 0.000 0.447 33 M N 1.457 121.159 119.600 0.169 0.000 2.202 33 M HA -0.174 4.307 4.480 0.002 0.000 0.262 33 M C 2.058 178.494 176.300 0.227 0.000 1.063 33 M CA 1.748 57.156 55.300 0.179 0.000 1.097 33 M CB -0.267 32.375 32.600 0.069 0.000 1.382 33 M HN -0.026 nan 8.290 nan 0.000 0.413 34 K N -1.433 119.085 120.400 0.197 0.000 2.025 34 K HA -0.227 4.094 4.320 0.002 0.000 0.207 34 K C 2.141 178.815 176.600 0.125 0.000 1.049 34 K CA 1.680 58.055 56.287 0.145 0.000 0.933 34 K CB -0.644 31.941 32.500 0.141 0.000 0.714 34 K HN 0.459 nan 8.250 nan 0.000 0.438 35 Y N 0.626 120.950 120.300 0.039 0.000 2.081 35 Y HA -0.344 4.207 4.550 0.001 0.000 0.280 35 Y C 1.989 177.845 175.900 -0.074 0.000 1.163 35 Y CA 2.366 60.395 58.100 -0.118 0.000 1.135 35 Y CB -0.561 37.712 38.460 -0.312 0.000 0.970 35 Y HN 0.216 nan 8.280 nan 0.000 0.498 36 F N 0.721 120.682 119.950 0.018 0.000 2.126 36 F HA -0.215 4.313 4.527 0.001 0.000 0.299 36 F C 2.673 178.361 175.800 -0.186 0.000 1.096 36 F CA 2.129 60.073 58.000 -0.093 0.000 1.255 36 F CB -0.521 38.503 39.000 0.040 0.000 0.997 36 F HN -0.024 nan 8.300 nan 0.000 0.479 37 R N 0.590 121.004 120.500 -0.144 0.000 2.088 37 R HA -0.196 4.144 4.340 0.002 0.000 0.232 37 R C 2.245 178.359 176.300 -0.310 0.000 1.136 37 R CA 2.312 58.277 56.100 -0.225 0.000 0.926 37 R CB -0.539 29.751 30.300 -0.017 0.000 0.837 37 R HN 0.412 nan 8.270 nan 0.000 0.429 38 E N -0.273 119.782 120.200 -0.240 0.000 2.070 38 E HA -0.206 4.145 4.350 0.002 0.000 0.197 38 E C 2.070 178.452 176.600 -0.364 0.000 1.004 38 E CA 1.729 57.976 56.400 -0.254 0.000 0.805 38 E CB -0.126 29.459 29.700 -0.191 0.000 0.744 38 E HN 0.190 nan 8.360 nan 0.000 0.451 39 V N 1.522 121.110 119.914 -0.544 0.000 2.287 39 V HA -0.274 3.847 4.120 0.002 0.000 0.248 39 V C 2.760 178.470 176.094 -0.640 0.000 1.053 39 V CA 2.319 64.260 62.300 -0.599 0.000 1.027 39 V CB -0.931 30.414 31.823 -0.797 0.000 0.646 39 V HN 0.535 nan 8.190 nan 0.000 0.447 40 T N -3.719 110.330 114.554 -0.841 0.000 2.951 40 T HA -0.139 4.212 4.350 0.002 0.000 0.268 40 T C 1.739 176.212 174.700 -0.378 0.000 1.073 40 T CA 1.735 63.316 62.100 -0.865 0.000 1.134 40 T CB -0.392 67.857 68.868 -1.031 0.000 0.884 40 T HN 0.442 nan 8.240 nan 0.000 0.479 41 T N 1.893 116.255 114.554 -0.321 0.000 2.770 41 T HA 0.296 4.647 4.350 0.002 0.000 0.258 41 T C 0.769 175.398 174.700 -0.118 0.000 1.039 41 T CA 0.297 62.295 62.100 -0.170 0.000 1.143 41 T CB -0.374 68.406 68.868 -0.148 0.000 0.866 41 T HN 0.294 nan 8.240 nan 0.000 0.428 42 L N 2.499 123.638 121.223 -0.141 0.000 2.439 42 L HA 0.304 4.645 4.340 0.002 0.000 0.269 42 L C 0.713 177.536 176.870 -0.079 0.000 1.179 42 L CA -0.330 54.449 54.840 -0.103 0.000 0.828 42 L CB 0.463 42.453 42.059 -0.115 0.000 1.106 42 L HN 0.306 nan 8.230 nan 0.000 0.467 43 T N -2.353 112.163 114.554 -0.063 0.000 2.916 43 T HA 0.333 4.684 4.350 0.002 0.000 0.292 43 T C 0.523 175.186 174.700 -0.062 0.000 1.055 43 T CA -0.951 61.114 62.100 -0.058 0.000 1.009 43 T CB 1.645 70.487 68.868 -0.044 0.000 1.118 43 T HN 0.378 nan 8.240 nan 0.000 0.497 44 N N 0.531 119.190 118.700 -0.068 0.000 2.250 44 N HA 0.004 4.744 4.740 0.002 0.000 0.181 44 N C -0.008 175.474 175.510 -0.046 0.000 1.017 44 N CA 0.814 53.828 53.050 -0.060 0.000 0.866 44 N CB -0.107 38.338 38.487 -0.070 0.000 0.985 44 N HN 0.736 nan 8.380 nan 0.000 0.429 45 D N 0.762 121.136 120.400 -0.044 0.000 2.329 45 D HA 0.059 4.700 4.640 0.002 0.000 0.232 45 D C 0.680 176.961 176.300 -0.031 0.000 1.088 45 D CA -0.349 53.630 54.000 -0.034 0.000 0.835 45 D CB 0.492 41.271 40.800 -0.034 0.000 1.078 45 D HN 0.151 nan 8.370 nan 0.000 0.495 46 N N 2.230 120.915 118.700 -0.026 0.000 2.463 46 N HA -0.168 4.573 4.740 0.002 0.000 0.181 46 N C 1.275 176.774 175.510 -0.018 0.000 1.078 46 N CA 0.501 53.537 53.050 -0.023 0.000 0.902 46 N CB -0.083 38.392 38.487 -0.020 0.000 0.970 46 N HN 0.308 nan 8.380 nan 0.000 0.451 47 S N 0.069 115.759 115.700 -0.017 0.000 2.434 47 S HA -0.196 4.275 4.470 0.002 0.000 0.243 47 S C 0.734 175.324 174.600 -0.017 0.000 1.045 47 S CA 0.748 58.938 58.200 -0.015 0.000 1.019 47 S CB -0.364 62.828 63.200 -0.014 0.000 0.811 47 S HN 0.393 nan 8.310 nan 0.000 0.485 48 K N 0.493 120.880 120.400 -0.021 0.000 2.168 48 K HA 0.532 4.852 4.320 0.002 0.000 0.239 48 K C -0.237 176.352 176.600 -0.019 0.000 0.999 48 K CA -0.664 55.609 56.287 -0.023 0.000 0.900 48 K CB 0.853 33.335 32.500 -0.030 0.000 1.111 48 K HN 0.307 nan 8.250 nan 0.000 0.452 49 Q N 0.460 120.250 119.800 -0.016 0.000 2.458 49 Q HA 0.324 4.665 4.340 0.002 0.000 0.282 49 Q C -0.916 175.081 176.000 -0.005 0.000 1.106 49 Q CA -1.073 54.725 55.803 -0.008 0.000 0.814 49 Q CB 1.972 30.711 28.738 0.002 0.000 1.425 49 Q HN 0.464 nan 8.270 nan 0.000 0.437 50 N N -0.021 118.690 118.700 0.018 0.000 2.508 50 N HA 0.347 5.088 4.740 0.002 0.000 0.285 50 N C -0.852 174.689 175.510 0.052 0.000 1.144 50 N CA -0.244 52.838 53.050 0.052 0.000 0.978 50 N CB 1.397 39.990 38.487 0.177 0.000 1.180 50 N HN 0.182 nan 8.380 nan 0.000 0.484 51 V N 0.971 120.912 119.914 0.044 0.000 2.644 51 V HA 0.349 4.470 4.120 0.002 0.000 0.295 51 V C 0.232 176.399 176.094 0.122 0.000 1.053 51 V CA -0.729 61.600 62.300 0.047 0.000 0.987 51 V CB 1.567 33.385 31.823 -0.010 0.000 1.006 51 V HN 0.477 nan 8.190 nan 0.000 0.472 52 V N 3.209 123.201 119.914 0.129 0.000 2.487 52 V HA 0.675 4.796 4.120 0.002 0.000 0.298 52 V C -0.616 175.570 176.094 0.153 0.000 1.028 52 V CA -0.592 61.814 62.300 0.178 0.000 0.860 52 V CB 1.441 33.381 31.823 0.194 0.000 0.991 52 V HN 0.646 nan 8.190 nan 0.000 0.427 53 I N 6.586 127.242 120.570 0.142 0.000 2.404 53 I HA 0.707 4.878 4.170 0.002 0.000 0.293 53 I C -0.019 176.162 176.117 0.106 0.000 0.992 53 I CA -0.570 60.793 61.300 0.106 0.000 1.149 53 I CB 1.877 39.914 38.000 0.062 0.000 1.315 53 I HN 0.872 nan 8.210 nan 0.000 0.446 54 M N 3.945 123.604 119.600 0.098 0.000 2.470 54 M HA 0.697 5.178 4.480 0.002 0.000 0.285 54 M C -0.527 175.803 176.300 0.050 0.000 1.213 54 M CA -0.645 54.700 55.300 0.076 0.000 0.901 54 M CB 1.970 34.664 32.600 0.157 0.000 1.718 54 M HN 0.508 nan 8.290 nan 0.000 0.469 55 G N 1.231 110.029 108.800 -0.004 0.000 2.606 55 G HA2 0.217 4.178 3.960 0.002 0.000 0.252 55 G HA3 0.217 4.178 3.960 0.002 0.000 0.252 55 G C 0.415 175.334 174.900 0.032 0.000 1.206 55 G CA -0.515 44.575 45.100 -0.017 0.000 0.861 55 G HN 0.939 nan 8.290 nan 0.000 0.561 56 R N 0.386 120.875 120.500 -0.019 0.000 2.091 56 R HA -0.085 4.256 4.340 0.002 0.000 0.238 56 R C 2.290 178.655 176.300 0.107 0.000 1.136 56 R CA 1.633 57.748 56.100 0.024 0.000 0.959 56 R CB -0.356 29.861 30.300 -0.139 0.000 0.856 56 R HN 0.638 nan 8.270 nan 0.000 0.437 57 K N -0.743 119.674 120.400 0.029 0.000 2.097 57 K HA -0.080 4.240 4.320 0.002 0.000 0.206 57 K C 2.072 178.691 176.600 0.031 0.000 1.049 57 K CA 1.977 58.276 56.287 0.019 0.000 0.933 57 K CB -0.144 32.340 32.500 -0.026 0.000 0.717 57 K HN 0.185 nan 8.250 nan 0.000 0.442 58 T N 0.763 115.339 114.554 0.036 0.000 2.746 58 T HA -0.187 4.163 4.350 0.002 0.000 0.267 58 T C 1.205 175.969 174.700 0.107 0.000 1.039 58 T CA 1.028 63.146 62.100 0.031 0.000 1.142 58 T CB -0.258 68.613 68.868 0.004 0.000 0.866 58 T HN 0.472 nan 8.240 nan 0.000 0.444 59 W N 2.199 123.500 121.300 0.002 0.000 2.335 59 W HA -0.149 4.513 4.660 0.002 0.000 0.311 59 W C 1.673 178.212 176.519 0.034 0.000 1.213 59 W CA 1.316 58.686 57.345 0.042 0.000 1.274 59 W CB -0.183 29.323 29.460 0.077 0.000 1.148 59 W HN 0.382 nan 8.180 nan 0.000 0.498 60 E N 0.120 120.385 120.200 0.107 0.000 2.268 60 E HA -0.179 4.172 4.350 0.002 0.000 0.195 60 E C 2.273 178.810 176.600 -0.106 0.000 0.995 60 E CA 1.558 57.942 56.400 -0.027 0.000 0.836 60 E CB -0.173 29.574 29.700 0.079 0.000 0.763 60 E HN 0.224 nan 8.360 nan 0.000 0.491 61 S N 0.251 115.897 115.700 -0.090 0.000 2.527 61 S HA 0.020 4.491 4.470 0.002 0.000 0.222 61 S C 0.871 175.386 174.600 -0.142 0.000 0.985 61 S CA -0.138 57.995 58.200 -0.111 0.000 0.921 61 S CB -0.191 62.947 63.200 -0.103 0.000 0.772 61 S HN 0.037 nan 8.310 nan 0.000 0.529 62 I N 3.148 123.602 120.570 -0.194 0.000 2.496 62 I HA 0.269 4.440 4.170 0.002 0.000 0.285 62 I C -2.349 173.672 176.117 -0.160 0.000 1.080 62 I CA -2.495 58.693 61.300 -0.188 0.000 1.404 62 I CB 0.626 38.491 38.000 -0.226 0.000 1.403 62 I HN 0.005 nan 8.210 nan 0.000 0.539 63 P HA -0.030 nan 4.420 nan 0.000 0.262 63 P C 0.160 177.478 177.300 0.029 0.000 1.182 63 P CA 0.182 63.309 63.100 0.046 0.000 0.761 63 P CB 0.471 32.319 31.700 0.247 0.000 0.795 64 Q N 2.323 122.096 119.800 -0.045 0.000 2.173 64 Q HA -0.271 4.070 4.340 0.002 0.000 0.208 64 Q C 1.659 177.613 176.000 -0.075 0.000 0.989 64 Q CA 1.860 57.611 55.803 -0.087 0.000 0.872 64 Q CB -0.256 28.443 28.738 -0.064 0.000 0.909 64 Q HN 0.450 nan 8.270 nan 0.000 0.420 65 K N -0.586 119.766 120.400 -0.079 0.000 2.152 65 K HA -0.136 4.185 4.320 0.002 0.000 0.206 65 K C 1.027 177.438 176.600 -0.315 0.000 1.048 65 K CA 1.029 57.166 56.287 -0.250 0.000 0.933 65 K CB 0.051 32.267 32.500 -0.473 0.000 0.721 65 K HN 0.181 nan 8.250 nan 0.000 0.447 66 F N 0.575 120.483 119.950 -0.071 0.000 2.664 66 F HA 0.118 4.646 4.527 0.001 0.000 0.303 66 F C 0.650 176.407 175.800 -0.071 0.000 1.092 66 F CA -0.518 57.451 58.000 -0.051 0.000 1.305 66 F CB 0.430 39.406 39.000 -0.040 0.000 1.054 66 F HN -0.121 nan 8.300 nan 0.000 0.565 67 R N 1.109 121.610 120.500 0.001 0.000 2.711 67 R HA 0.530 4.871 4.340 0.002 0.000 0.284 67 R C -2.984 173.339 176.300 0.038 0.000 0.968 67 R CA -1.828 54.216 56.100 -0.093 0.000 0.924 67 R CB 0.729 30.671 30.300 -0.597 0.000 1.162 67 R HN -0.184 nan 8.270 nan 0.000 0.465 68 P HA 0.042 nan 4.420 nan 0.000 0.269 68 P C -0.174 177.255 177.300 0.216 0.000 1.215 68 P CA -0.303 63.013 63.100 0.360 0.000 0.780 68 P CB 0.681 32.606 31.700 0.375 0.000 0.898 69 L N 3.675 125.042 121.223 0.238 0.000 2.584 69 L HA 0.044 4.385 4.340 0.002 0.000 0.272 69 L C -1.815 175.135 176.870 0.133 0.000 1.195 69 L CA -1.395 53.553 54.840 0.181 0.000 0.920 69 L CB -0.838 41.337 42.059 0.192 0.000 1.173 69 L HN 0.226 nan 8.230 nan 0.000 0.489 70 P HA 0.030 nan 4.420 nan 0.000 0.265 70 P C -0.189 177.137 177.300 0.043 0.000 1.193 70 P CA -0.027 63.114 63.100 0.069 0.000 0.765 70 P CB 0.450 32.187 31.700 0.060 0.000 0.823 71 K N -0.722 119.700 120.400 0.036 0.000 3.467 71 K HA -0.203 4.118 4.320 0.002 0.000 0.309 71 K C -0.050 176.560 176.600 0.016 0.000 1.350 71 K CA 0.871 57.168 56.287 0.018 0.000 0.934 71 K CB -1.342 31.158 32.500 -0.000 0.000 1.312 71 K HN 0.476 nan 8.250 nan 0.000 0.461 72 R N 0.263 120.785 120.500 0.037 0.000 2.628 72 R HA 0.469 4.810 4.340 0.002 0.000 0.288 72 R C -0.398 175.947 176.300 0.076 0.000 0.980 72 R CA -0.887 55.239 56.100 0.044 0.000 0.891 72 R CB 1.404 31.724 30.300 0.034 0.000 1.188 72 R HN 0.025 nan 8.270 nan 0.000 0.450 73 I N 3.062 123.674 120.570 0.070 0.000 2.581 73 I HA -0.009 4.162 4.170 0.002 0.000 0.285 73 I C -0.258 175.929 176.117 0.117 0.000 1.129 73 I CA 0.211 61.569 61.300 0.096 0.000 1.397 73 I CB 0.104 38.126 38.000 0.035 0.000 1.399 73 I HN 0.408 nan 8.210 nan 0.000 0.537 74 N N 5.877 124.675 118.700 0.163 0.000 2.456 74 N HA 0.520 5.261 4.740 0.002 0.000 0.288 74 N C -1.000 174.596 175.510 0.143 0.000 1.059 74 N CA -0.401 52.750 53.050 0.168 0.000 0.946 74 N CB 1.985 40.605 38.487 0.221 0.000 1.150 74 N HN 0.218 nan 8.380 nan 0.000 0.479 75 V N 1.914 121.896 119.914 0.114 0.000 2.525 75 V HA 0.423 4.544 4.120 0.002 0.000 0.299 75 V C -0.500 175.639 176.094 0.075 0.000 1.034 75 V CA -0.823 61.538 62.300 0.102 0.000 0.863 75 V CB 1.829 33.698 31.823 0.078 0.000 0.999 75 V HN 0.322 nan 8.190 nan 0.000 0.423 76 V N 5.450 125.398 119.914 0.056 0.000 2.417 76 V HA 0.563 4.683 4.120 0.002 0.000 0.291 76 V C -0.077 176.121 176.094 0.174 0.000 1.024 76 V CA -0.673 61.646 62.300 0.032 0.000 0.861 76 V CB 1.963 33.641 31.823 -0.241 0.000 0.985 76 V HN 0.760 nan 8.190 nan 0.000 0.436 77 V N 2.198 122.161 119.914 0.081 0.000 2.435 77 V HA 0.949 5.070 4.120 0.002 0.000 0.290 77 V C -0.239 175.730 176.094 -0.209 0.000 1.030 77 V CA -0.165 62.149 62.300 0.024 0.000 0.881 77 V CB 1.560 33.388 31.823 0.009 0.000 0.983 77 V HN 0.878 nan 8.190 nan 0.000 0.445 78 S N 4.106 119.541 115.700 -0.441 0.000 2.603 78 S HA 0.471 4.942 4.470 0.002 0.000 0.274 78 S C 0.613 174.897 174.600 -0.526 0.000 1.168 78 S CA -0.805 56.927 58.200 -0.780 0.000 0.963 78 S CB 1.909 63.977 63.200 -1.887 0.000 1.078 78 S HN 0.859 nan 8.310 nan 0.000 0.477 79 R N 1.959 122.271 120.500 -0.313 0.000 2.193 79 R HA -0.041 4.299 4.340 0.002 0.000 0.229 79 R C 1.806 178.011 176.300 -0.157 0.000 1.110 79 R CA 1.426 57.424 56.100 -0.171 0.000 0.988 79 R CB -0.450 29.782 30.300 -0.114 0.000 0.871 79 R HN 0.699 nan 8.270 nan 0.000 0.458 80 S N -0.152 115.395 115.700 -0.255 0.000 2.605 80 S HA 0.107 4.578 4.470 0.002 0.000 0.217 80 S C 0.431 175.031 174.600 0.001 0.000 0.958 80 S CA -0.497 57.623 58.200 -0.133 0.000 0.919 80 S CB -0.039 63.089 63.200 -0.121 0.000 0.780 80 S HN -0.066 nan 8.310 nan 0.000 0.507 81 F N 1.632 121.549 119.950 -0.056 0.000 2.272 81 F HA 0.554 5.082 4.527 0.001 0.000 0.316 81 F C 1.519 177.312 175.800 -0.012 0.000 1.068 81 F CA -1.506 56.471 58.000 -0.038 0.000 1.114 81 F CB 0.147 39.105 39.000 -0.069 0.000 1.611 81 F HN 0.040 nan 8.300 nan 0.000 0.519 82 D N -1.826 118.706 120.400 0.219 0.000 2.504 82 D HA 0.344 4.985 4.640 0.002 0.000 0.276 82 D C 0.766 177.116 176.300 0.084 0.000 1.073 82 D CA 0.990 55.059 54.000 0.115 0.000 0.905 82 D CB 1.634 42.480 40.800 0.077 0.000 1.350 82 D HN 0.613 nan 8.370 nan 0.000 0.496 83 G N 0.165 109.023 108.800 0.096 0.000 2.399 83 G HA2 0.009 3.970 3.960 0.002 0.000 0.256 83 G HA3 0.009 3.970 3.960 0.002 0.000 0.256 83 G C -0.217 174.733 174.900 0.083 0.000 1.236 83 G CA -0.050 45.093 45.100 0.071 0.000 0.914 83 G HN -0.040 nan 8.290 nan 0.000 0.482 84 E N -1.508 118.731 120.200 0.065 0.000 2.290 84 E HA 0.393 4.744 4.350 0.002 0.000 0.197 84 E C -0.278 176.361 176.600 0.064 0.000 0.948 84 E CA 0.284 56.716 56.400 0.053 0.000 0.895 84 E CB 0.409 30.130 29.700 0.034 0.000 0.865 84 E HN 0.430 nan 8.360 nan 0.000 0.486 85 L N 0.873 122.142 121.223 0.078 0.000 3.138 85 L HA 0.289 4.630 4.340 0.002 0.000 0.248 85 L C -1.632 175.337 176.870 0.164 0.000 0.954 85 L CA -0.135 54.772 54.840 0.113 0.000 1.147 85 L CB 1.367 43.454 42.059 0.045 0.000 1.648 85 L HN -0.071 nan 8.230 nan 0.000 0.567 86 R N 3.733 124.328 120.500 0.159 0.000 2.561 86 R HA 0.515 4.856 4.340 0.002 0.000 0.297 86 R C -0.913 175.323 176.300 -0.106 0.000 0.969 86 R CA -0.792 55.336 56.100 0.045 0.000 0.879 86 R CB 1.592 31.876 30.300 -0.028 0.000 1.178 86 R HN 0.517 nan 8.270 nan 0.000 0.445 87 K N 3.912 124.128 120.400 -0.305 0.000 2.379 87 K HA 0.073 4.394 4.320 0.002 0.000 0.284 87 K C 0.568 176.861 176.600 -0.512 0.000 1.044 87 K CA 0.080 55.886 56.287 -0.801 0.000 0.974 87 K CB 1.084 33.154 32.500 -0.717 0.000 0.962 87 K HN 0.588 nan 8.250 nan 0.000 0.474 88 V N 0.330 119.893 119.914 -0.586 0.000 3.570 88 V HA 0.333 4.454 4.120 0.002 0.000 0.257 88 V C 0.290 176.151 176.094 -0.387 0.000 1.272 88 V CA 0.161 62.158 62.300 -0.505 0.000 1.079 88 V CB 0.132 31.482 31.823 -0.788 0.000 0.829 88 V HN 0.736 nan 8.190 nan 0.000 0.454 89 E N -0.178 119.793 120.200 -0.381 0.000 2.439 89 E HA 0.271 4.622 4.350 0.002 0.000 0.279 89 E C -1.672 174.802 176.600 -0.211 0.000 1.077 89 E CA -0.869 55.389 56.400 -0.238 0.000 0.849 89 E CB 1.326 30.926 29.700 -0.167 0.000 1.408 89 E HN 0.189 nan 8.360 nan 0.000 0.457 90 D N 0.350 120.676 120.400 -0.122 0.000 2.472 90 D HA 0.195 4.836 4.640 0.002 0.000 0.248 90 D C 1.072 177.345 176.300 -0.044 0.000 1.174 90 D CA 1.787 55.739 54.000 -0.080 0.000 0.883 90 D CB 0.675 41.451 40.800 -0.040 0.000 1.149 90 D HN 0.785 nan 8.370 nan 0.000 0.488 91 G N 2.245 111.030 108.800 -0.024 0.000 2.179 91 G HA2 -0.270 3.691 3.960 0.002 0.000 0.260 91 G HA3 -0.270 3.691 3.960 0.002 0.000 0.260 91 G C 0.332 175.264 174.900 0.053 0.000 0.977 91 G CA -0.007 45.123 45.100 0.050 0.000 0.641 91 G HN 0.546 nan 8.290 nan 0.000 0.533 92 I N -0.054 120.461 120.570 -0.092 0.000 2.478 92 I HA 0.517 4.688 4.170 0.002 0.000 0.287 92 I C -0.637 175.258 176.117 -0.370 0.000 1.042 92 I CA -1.171 60.023 61.300 -0.176 0.000 1.067 92 I CB 1.474 39.309 38.000 -0.275 0.000 1.233 92 I HN 0.001 nan 8.210 nan 0.000 0.431 93 Y N 3.854 124.040 120.300 -0.190 0.000 2.409 93 Y HA 0.479 5.029 4.550 0.001 0.000 0.339 93 Y C 0.034 175.870 175.900 -0.107 0.000 1.033 93 Y CA -0.427 57.573 58.100 -0.167 0.000 1.094 93 Y CB 1.585 40.000 38.460 -0.075 0.000 1.210 93 Y HN 0.470 nan 8.280 nan 0.000 0.456 94 H N 0.765 119.738 119.070 -0.162 0.000 2.469 94 H HA 0.520 5.076 4.556 0.002 0.000 0.342 94 H C -0.905 174.415 175.328 -0.013 0.000 1.115 94 H CA -0.790 55.082 56.048 -0.294 0.000 1.204 94 H CB 2.026 31.221 29.762 -0.946 0.000 1.492 94 H HN 0.513 nan 8.280 nan 0.000 0.499 95 S N 1.437 117.311 115.700 0.289 0.000 2.536 95 S HA 0.061 4.531 4.470 0.002 0.000 0.287 95 S C 0.262 175.020 174.600 0.262 0.000 1.101 95 S CA -1.010 57.327 58.200 0.229 0.000 0.950 95 S CB 0.737 64.018 63.200 0.136 0.000 1.056 95 S HN 0.872 nan 8.310 nan 0.000 0.481 96 N N 2.041 120.841 118.700 0.168 0.000 2.314 96 N HA 0.145 4.886 4.740 0.002 0.000 0.200 96 N C -0.414 175.114 175.510 0.029 0.000 1.135 96 N CA -0.170 52.927 53.050 0.079 0.000 0.835 96 N CB 0.542 39.073 38.487 0.073 0.000 0.989 96 N HN 0.278 nan 8.380 nan 0.000 0.478 97 S N 0.052 115.776 115.700 0.040 0.000 2.653 97 S HA 0.205 4.676 4.470 0.002 0.000 0.268 97 S C 0.424 175.039 174.600 0.024 0.000 1.153 97 S CA -0.816 57.398 58.200 0.022 0.000 1.036 97 S CB 0.154 63.368 63.200 0.023 0.000 1.103 97 S HN 0.154 nan 8.310 nan 0.000 0.466 98 L N 4.487 125.720 121.223 0.017 0.000 2.030 98 L HA -0.204 4.137 4.340 0.002 0.000 0.222 98 L C 2.331 179.212 176.870 0.019 0.000 1.082 98 L CA 1.934 56.786 54.840 0.020 0.000 0.785 98 L CB -0.158 41.914 42.059 0.023 0.000 0.895 98 L HN 0.769 nan 8.230 nan 0.000 0.439 99 R N -1.360 119.151 120.500 0.019 0.000 2.128 99 R HA -0.018 4.323 4.340 0.002 0.000 0.211 99 R C 1.904 178.211 176.300 0.011 0.000 1.067 99 R CA 0.879 56.989 56.100 0.017 0.000 1.010 99 R CB -0.009 30.302 30.300 0.018 0.000 0.922 99 R HN 0.421 nan 8.270 nan 0.000 0.457 100 N N 0.509 119.216 118.700 0.013 0.000 2.300 100 N HA -0.135 4.606 4.740 0.002 0.000 0.179 100 N C 1.970 177.484 175.510 0.007 0.000 1.016 100 N CA 1.155 54.211 53.050 0.010 0.000 0.876 100 N CB -0.492 38.004 38.487 0.015 0.000 0.979 100 N HN 0.344 nan 8.380 nan 0.000 0.432 101 C N -0.027 119.281 119.300 0.013 0.000 2.403 101 C HA -0.001 4.460 4.460 0.002 0.000 0.277 101 C C 2.266 177.246 174.990 -0.017 0.000 1.248 101 C CA 0.365 59.385 59.018 0.004 0.000 1.762 101 C CB -1.129 26.623 27.740 0.019 0.000 2.014 101 C HN 0.238 nan 8.230 nan 0.000 0.486 102 L N 1.139 122.355 121.223 -0.012 0.000 2.200 102 L HA 0.125 4.466 4.340 0.002 0.000 0.200 102 L C 2.822 179.678 176.870 -0.023 0.000 1.072 102 L CA 2.306 57.134 54.840 -0.019 0.000 0.787 102 L CB -1.493 40.561 42.059 -0.009 0.000 0.957 102 L HN 0.358 nan 8.230 nan 0.000 0.459 103 T N 0.143 114.689 114.554 -0.015 0.000 2.720 103 T HA -0.206 4.145 4.350 0.002 0.000 0.268 103 T C 1.903 176.590 174.700 -0.022 0.000 1.037 103 T CA 1.476 63.567 62.100 -0.015 0.000 1.144 103 T CB -0.408 68.455 68.868 -0.008 0.000 0.864 103 T HN 0.412 nan 8.240 nan 0.000 0.444 104 A N 1.133 123.940 122.820 -0.023 0.000 1.877 104 A HA 0.007 4.328 4.320 0.002 0.000 0.216 104 A C 2.313 179.864 177.584 -0.055 0.000 1.186 104 A CA 1.268 53.286 52.037 -0.032 0.000 0.620 104 A CB -0.855 18.129 19.000 -0.026 0.000 0.822 104 A HN 0.478 nan 8.150 nan 0.000 0.443 105 L N -0.348 120.834 121.223 -0.069 0.000 2.141 105 L HA -0.214 4.126 4.340 0.002 0.000 0.209 105 L C 2.667 179.496 176.870 -0.069 0.000 1.094 105 L CA 1.002 55.788 54.840 -0.090 0.000 0.763 105 L CB -0.572 41.429 42.059 -0.096 0.000 0.908 105 L HN 0.424 nan 8.230 nan 0.000 0.437 106 Q N -0.384 119.386 119.800 -0.051 0.000 2.290 106 Q HA -0.213 4.128 4.340 0.002 0.000 0.211 106 Q C 1.312 177.293 176.000 -0.031 0.000 0.991 106 Q CA 1.187 56.968 55.803 -0.038 0.000 0.893 106 Q CB -0.715 28.005 28.738 -0.029 0.000 0.913 106 Q HN 0.392 nan 8.270 nan 0.000 0.428 107 S N 1.154 116.835 115.700 -0.031 0.000 2.481 107 S HA 0.072 4.543 4.470 0.002 0.000 0.282 107 S C 1.329 175.914 174.600 -0.026 0.000 1.243 107 S CA 0.197 58.383 58.200 -0.024 0.000 1.078 107 S CB 0.622 63.809 63.200 -0.021 0.000 0.916 107 S HN 0.409 nan 8.310 nan 0.000 0.495 108 S N 5.643 121.331 115.700 -0.019 0.000 2.442 108 S HA -0.100 4.371 4.470 0.002 0.000 0.236 108 S C 1.631 176.222 174.600 -0.016 0.000 1.007 108 S CA 0.630 58.819 58.200 -0.018 0.000 0.965 108 S CB -0.387 62.806 63.200 -0.013 0.000 0.773 108 S HN 0.620 nan 8.310 nan 0.000 0.504 109 L N 1.885 123.100 121.223 -0.013 0.000 2.027 109 L HA 0.190 4.530 4.340 0.002 0.000 0.206 109 L C 3.012 179.875 176.870 -0.013 0.000 1.074 109 L CA 1.728 56.562 54.840 -0.010 0.000 0.745 109 L CB -1.401 40.654 42.059 -0.007 0.000 0.898 109 L HN 0.461 nan 8.230 nan 0.000 0.433 110 A N 0.027 122.835 122.820 -0.019 0.000 1.968 110 A HA -0.140 4.180 4.320 0.002 0.000 0.217 110 A C 1.859 179.423 177.584 -0.033 0.000 1.169 110 A CA 1.601 53.624 52.037 -0.023 0.000 0.638 110 A CB -0.577 18.404 19.000 -0.032 0.000 0.812 110 A HN 0.627 nan 8.150 nan 0.000 0.446 111 N N -2.156 116.521 118.700 -0.039 0.000 2.197 111 N HA 0.047 4.788 4.740 0.002 0.000 0.201 111 N C 0.132 175.622 175.510 -0.033 0.000 1.148 111 N CA 0.788 53.810 53.050 -0.047 0.000 0.883 111 N CB 0.074 38.525 38.487 -0.060 0.000 1.012 111 N HN 0.477 nan 8.380 nan 0.000 0.507 112 E N -0.449 119.737 120.200 -0.024 0.000 3.687 112 E HA -0.228 4.123 4.350 0.002 0.000 0.319 112 E C -0.988 175.601 176.600 -0.018 0.000 0.821 112 E CA 0.537 56.927 56.400 -0.017 0.000 1.195 112 E CB -2.179 27.513 29.700 -0.013 0.000 1.605 112 E HN 0.651 nan 8.360 nan 0.000 0.419 113 N N -0.085 118.602 118.700 -0.022 0.000 2.701 113 N HA -0.245 4.496 4.740 0.002 0.000 0.250 113 N C 0.052 175.546 175.510 -0.026 0.000 1.046 113 N CA 0.832 53.868 53.050 -0.024 0.000 0.733 113 N CB -0.183 38.292 38.487 -0.019 0.000 0.973 113 N HN 0.089 nan 8.380 nan 0.000 0.541 114 K N 0.193 120.576 120.400 -0.028 0.000 2.440 114 K HA 0.265 4.586 4.320 0.002 0.000 0.206 114 K C -0.090 176.490 176.600 -0.033 0.000 1.025 114 K CA -0.022 56.249 56.287 -0.027 0.000 1.135 114 K CB 0.481 32.969 32.500 -0.020 0.000 0.856 114 K HN 0.272 nan 8.250 nan 0.000 0.502 115 I N 1.071 121.616 120.570 -0.042 0.000 2.315 115 I HA 0.185 4.356 4.170 0.002 0.000 0.291 115 I C 1.663 177.748 176.117 -0.053 0.000 1.006 115 I CA -0.394 60.876 61.300 -0.050 0.000 1.265 115 I CB 1.323 39.285 38.000 -0.063 0.000 1.387 115 I HN 0.187 nan 8.210 nan 0.000 0.475 116 E N 5.953 126.121 120.200 -0.054 0.000 2.017 116 E HA -0.070 4.281 4.350 0.002 0.000 0.193 116 E C 0.301 176.835 176.600 -0.110 0.000 0.997 116 E CA 1.364 57.720 56.400 -0.073 0.000 0.804 116 E CB 0.518 30.178 29.700 -0.067 0.000 0.757 116 E HN 0.513 nan 8.360 nan 0.000 0.448 117 R N -0.655 119.761 120.500 -0.139 0.000 2.836 117 R HA 0.510 4.851 4.340 0.002 0.000 0.269 117 R C -1.113 175.036 176.300 -0.252 0.000 1.010 117 R CA -0.727 55.217 56.100 -0.261 0.000 0.930 117 R CB 1.792 31.800 30.300 -0.486 0.000 1.218 117 R HN 0.013 nan 8.270 nan 0.000 0.473 118 I N 2.296 122.686 120.570 -0.301 0.000 2.355 118 I HA 0.294 4.465 4.170 0.002 0.000 0.288 118 I C -1.067 174.856 176.117 -0.322 0.000 0.999 118 I CA -0.585 60.593 61.300 -0.204 0.000 1.163 118 I CB 0.932 38.861 38.000 -0.119 0.000 1.316 118 I HN 0.375 nan 8.210 nan 0.000 0.454 119 Y N 6.464 126.762 120.300 -0.003 0.000 2.328 119 Y HA 0.464 5.015 4.550 0.001 0.000 0.337 119 Y C 0.283 176.214 175.900 0.051 0.000 1.008 119 Y CA -0.539 57.575 58.100 0.022 0.000 1.129 119 Y CB 1.183 39.656 38.460 0.022 0.000 1.185 119 Y HN 0.371 nan 8.280 nan 0.000 0.476 120 I N 5.982 126.661 120.570 0.182 0.000 2.312 120 I HA 0.185 4.356 4.170 0.002 0.000 0.291 120 I C 0.885 177.184 176.117 0.303 0.000 1.031 120 I CA -0.058 61.338 61.300 0.161 0.000 1.293 120 I CB 0.719 38.755 38.000 0.059 0.000 1.403 120 I HN 0.681 nan 8.210 nan 0.000 0.484 121 I N 2.996 123.723 120.570 0.261 0.000 3.974 121 I HA 0.646 4.817 4.170 0.002 0.000 0.334 121 I C 0.550 176.731 176.117 0.106 0.000 1.437 121 I CA -0.275 61.228 61.300 0.339 0.000 1.113 121 I CB 0.160 38.430 38.000 0.451 0.000 1.063 121 I HN 0.703 nan 8.210 nan 0.000 0.400 122 G N 0.409 109.041 108.800 -0.280 0.000 2.384 122 G HA2 0.196 4.157 3.960 0.002 0.000 0.668 122 G HA3 0.196 4.157 3.960 0.002 0.000 0.668 122 G C -0.349 174.287 174.900 -0.441 0.000 1.280 122 G CA -0.533 44.056 45.100 -0.851 0.000 0.992 122 G HN 0.518 nan 8.290 nan 0.000 0.512 123 G N -1.191 107.386 108.800 -0.372 0.000 3.271 123 G HA2 0.652 4.613 3.960 0.002 0.000 0.174 123 G HA3 0.652 4.613 3.960 0.002 0.000 0.174 123 G C 1.566 176.263 174.900 -0.338 0.000 1.385 123 G CA 1.029 45.895 45.100 -0.390 0.000 0.979 123 G HN 1.882 nan 8.290 nan 0.000 0.610 124 G N -0.479 108.303 108.800 -0.029 0.000 2.446 124 G HA2 -0.175 3.786 3.960 0.002 0.000 0.217 124 G HA3 -0.175 3.786 3.960 0.002 0.000 0.217 124 G C 1.477 176.438 174.900 0.102 0.000 1.168 124 G CA 1.475 46.654 45.100 0.132 0.000 0.771 124 G HN 0.581 nan 8.290 nan 0.000 0.551 125 E N -0.183 120.032 120.200 0.026 0.000 2.072 125 E HA -0.103 4.247 4.350 0.002 0.000 0.191 125 E C 2.515 179.135 176.600 0.034 0.000 0.985 125 E CA 0.596 57.015 56.400 0.031 0.000 0.801 125 E CB -0.070 29.631 29.700 0.001 0.000 0.750 125 E HN 0.301 nan 8.360 nan 0.000 0.452 126 I N 0.696 121.247 120.570 -0.032 0.000 2.179 126 I HA -0.254 3.917 4.170 0.002 0.000 0.242 126 I C 2.123 178.299 176.117 0.099 0.000 1.088 126 I CA 1.332 62.615 61.300 -0.028 0.000 1.357 126 I CB -1.322 36.596 38.000 -0.136 0.000 1.051 126 I HN 0.233 nan 8.210 nan 0.000 0.409 127 Y N 0.998 121.404 120.300 0.176 0.000 2.207 127 Y HA -0.202 4.349 4.550 0.002 0.000 0.287 127 Y C 2.826 178.882 175.900 0.259 0.000 1.156 127 Y CA 1.161 59.444 58.100 0.305 0.000 1.182 127 Y CB -1.057 37.577 38.460 0.290 0.000 0.979 127 Y HN 0.112 nan 8.280 nan 0.000 0.521 128 R N 0.293 120.978 120.500 0.308 0.000 2.103 128 R HA -0.237 4.104 4.340 0.002 0.000 0.242 128 R C 1.859 178.274 176.300 0.191 0.000 1.142 128 R CA 2.130 58.348 56.100 0.197 0.000 0.960 128 R CB -0.212 30.168 30.300 0.134 0.000 0.858 128 R HN 0.459 nan 8.270 nan 0.000 0.439 129 Q N -1.318 118.589 119.800 0.178 0.000 2.403 129 Q HA 0.087 4.428 4.340 0.002 0.000 0.203 129 Q C 1.105 177.215 176.000 0.183 0.000 0.932 129 Q CA 0.537 56.428 55.803 0.146 0.000 0.945 129 Q CB 0.797 29.593 28.738 0.096 0.000 1.045 129 Q HN 0.160 nan 8.270 nan 0.000 0.511 130 S N -0.143 115.723 115.700 0.277 0.000 2.524 130 S HA 0.126 4.597 4.470 0.002 0.000 0.215 130 S C 1.497 176.333 174.600 0.393 0.000 0.986 130 S CA -0.079 58.288 58.200 0.277 0.000 0.911 130 S CB 0.238 63.604 63.200 0.275 0.000 0.805 130 S HN 0.306 nan 8.310 nan 0.000 0.501 131 M N 1.411 121.291 119.600 0.466 0.000 2.213 131 M HA -0.066 4.415 4.480 0.002 0.000 0.263 131 M C 1.480 178.049 176.300 0.448 0.000 1.062 131 M CA 1.281 56.919 55.300 0.563 0.000 1.105 131 M CB -1.046 31.782 32.600 0.381 0.000 1.385 131 M HN 0.158 nan 8.290 nan 0.000 0.417 132 D N -0.325 120.238 120.400 0.273 0.000 2.347 132 D HA -0.023 4.618 4.640 0.002 0.000 0.213 132 D C 1.531 177.919 176.300 0.147 0.000 0.985 132 D CA 0.591 54.695 54.000 0.173 0.000 0.879 132 D CB 0.469 41.341 40.800 0.120 0.000 0.919 132 D HN 0.137 nan 8.370 nan 0.000 0.526 133 L N -0.218 121.106 121.223 0.168 0.000 2.547 133 L HA 0.443 4.784 4.340 0.002 0.000 0.218 133 L C 0.963 177.878 176.870 0.074 0.000 1.048 133 L CA 0.099 54.996 54.840 0.096 0.000 0.859 133 L CB -0.999 41.101 42.059 0.069 0.000 1.128 133 L HN -0.146 nan 8.230 nan 0.000 0.483 134 A N -0.147 122.730 122.820 0.094 0.000 2.371 134 A HA 0.216 4.537 4.320 0.002 0.000 0.257 134 A C 0.754 178.410 177.584 0.121 0.000 1.089 134 A CA -0.136 51.883 52.037 -0.029 0.000 0.794 134 A CB 0.121 18.846 19.000 -0.459 0.000 1.029 134 A HN 0.277 nan 8.150 nan 0.000 0.488 135 D N -0.104 120.295 120.400 -0.002 0.000 2.271 135 D HA 0.079 4.720 4.640 0.002 0.000 0.206 135 D C -0.033 176.131 176.300 -0.228 0.000 0.967 135 D CA 1.493 55.422 54.000 -0.117 0.000 0.867 135 D CB 0.105 40.775 40.800 -0.218 0.000 0.960 135 D HN 0.764 nan 8.370 nan 0.000 0.509 136 H N -2.643 116.496 119.070 0.116 0.000 3.008 136 H HA 0.386 4.943 4.556 0.002 0.000 0.354 136 H C -1.370 173.824 175.328 -0.224 0.000 1.252 136 H CA -0.858 55.206 56.048 0.027 0.000 1.117 136 H CB 1.243 30.935 29.762 -0.117 0.000 1.857 136 H HN -0.157 nan 8.280 nan 0.000 0.547 137 W N 1.603 122.867 121.300 -0.061 0.000 2.839 137 W HA 0.524 5.185 4.660 0.001 0.000 0.334 137 W C -1.199 175.343 176.519 0.038 0.000 1.064 137 W CA -0.542 56.746 57.345 -0.095 0.000 1.236 137 W CB 1.442 30.697 29.460 -0.341 0.000 1.405 137 W HN 0.205 nan 8.180 nan 0.000 0.478 138 L N 5.602 127.035 121.223 0.349 0.000 2.262 138 L HA 0.506 4.846 4.340 0.002 0.000 0.288 138 L C -0.329 176.760 176.870 0.365 0.000 1.035 138 L CA -0.491 54.565 54.840 0.359 0.000 0.820 138 L CB 0.275 42.581 42.059 0.412 0.000 1.204 138 L HN 0.295 nan 8.230 nan 0.000 0.424 139 I N 2.523 123.279 120.570 0.309 0.000 2.382 139 I HA 0.233 4.404 4.170 0.002 0.000 0.286 139 I C 0.008 176.247 176.117 0.203 0.000 1.002 139 I CA -0.428 60.991 61.300 0.200 0.000 1.135 139 I CB 1.895 39.931 38.000 0.060 0.000 1.288 139 I HN 0.450 nan 8.210 nan 0.000 0.448 140 T N 6.134 120.793 114.554 0.174 0.000 2.727 140 T HA 0.194 4.545 4.350 0.002 0.000 0.295 140 T C 0.108 174.774 174.700 -0.056 0.000 0.915 140 T CA -0.494 61.650 62.100 0.073 0.000 1.066 140 T CB 0.075 68.973 68.868 0.051 0.000 0.891 140 T HN 0.392 nan 8.240 nan 0.000 0.516 141 K N 3.998 124.370 120.400 -0.047 0.000 2.267 141 K HA 0.408 4.729 4.320 0.002 0.000 0.282 141 K C -0.279 176.211 176.600 -0.183 0.000 1.078 141 K CA -0.291 55.931 56.287 -0.108 0.000 0.903 141 K CB 0.886 33.343 32.500 -0.071 0.000 1.111 141 K HN 0.553 nan 8.250 nan 0.000 0.475 142 I N 3.910 124.291 120.570 -0.316 0.000 2.377 142 I HA 0.334 4.505 4.170 0.002 0.000 0.293 142 I C -0.286 175.587 176.117 -0.407 0.000 0.987 142 I CA -0.697 60.345 61.300 -0.431 0.000 1.185 142 I CB 1.398 38.854 38.000 -0.907 0.000 1.341 142 I HN 0.435 nan 8.210 nan 0.000 0.455 143 M N 7.797 127.181 119.600 -0.360 0.000 2.151 143 M HA 0.386 4.867 4.480 0.002 0.000 0.290 143 M C -2.653 173.565 176.300 -0.137 0.000 0.965 143 M CA -1.586 53.366 55.300 -0.579 0.000 0.930 143 M CB 2.558 34.515 32.600 -1.071 0.000 1.560 143 M HN 0.154 nan 8.290 nan 0.000 0.438 144 P HA 0.100 nan 4.420 nan 0.000 0.271 144 P C -0.798 176.508 177.300 0.009 0.000 1.216 144 P CA -0.480 62.632 63.100 0.019 0.000 0.771 144 P CB 0.328 32.065 31.700 0.062 0.000 0.864 145 L N 6.675 127.852 121.223 -0.078 0.000 2.476 145 L HA 0.119 4.460 4.340 0.002 0.000 0.264 145 L C -1.028 175.857 176.870 0.024 0.000 1.224 145 L CA -1.799 53.033 54.840 -0.013 0.000 0.821 145 L CB -0.890 41.134 42.059 -0.059 0.000 1.101 145 L HN 0.353 nan 8.230 nan 0.000 0.488 146 P HA -0.180 nan 4.420 nan 0.000 0.217 146 P C 0.969 178.279 177.300 0.016 0.000 1.148 146 P CA 1.200 64.331 63.100 0.053 0.000 0.828 146 P CB 0.186 31.911 31.700 0.042 0.000 0.783 147 E N -1.382 118.811 120.200 -0.011 0.000 2.481 147 E HA -0.006 4.345 4.350 0.002 0.000 0.195 147 E C -0.132 176.441 176.600 -0.046 0.000 1.047 147 E CA 0.639 57.024 56.400 -0.025 0.000 0.867 147 E CB -0.906 28.777 29.700 -0.029 0.000 0.858 147 E HN 0.103 nan 8.360 nan 0.000 0.513 148 T N 2.775 117.286 114.554 -0.072 0.000 2.729 148 T HA 0.148 4.499 4.350 0.002 0.000 0.296 148 T C -0.333 174.333 174.700 -0.058 0.000 0.928 148 T CA -0.251 61.771 62.100 -0.130 0.000 1.045 148 T CB 0.945 69.630 68.868 -0.305 0.000 0.902 148 T HN 0.058 nan 8.240 nan 0.000 0.500 149 T N 5.038 119.570 114.554 -0.037 0.000 2.308 149 T HA -0.097 4.254 4.350 0.002 0.000 0.204 149 T C 0.795 175.517 174.700 0.037 0.000 1.089 149 T CA 0.210 62.309 62.100 -0.002 0.000 1.419 149 T CB -0.867 68.002 68.868 0.001 0.000 1.041 149 T HN 0.428 nan 8.240 nan 0.000 0.458 150 I N 7.065 127.677 120.570 0.071 0.000 2.598 150 I HA 0.117 4.288 4.170 0.002 0.000 0.284 150 I C -1.047 175.132 176.117 0.104 0.000 1.140 150 I CA -1.682 59.696 61.300 0.129 0.000 1.420 150 I CB 0.062 38.138 38.000 0.127 0.000 1.387 150 I HN 0.448 nan 8.210 nan 0.000 0.553 151 P HA 0.078 nan 4.420 nan 0.000 0.274 151 P C -0.834 176.422 177.300 -0.073 0.000 1.231 151 P CA -0.567 62.565 63.100 0.054 0.000 0.790 151 P CB 0.761 32.550 31.700 0.148 0.000 0.951 152 Q N 1.088 120.714 119.800 -0.290 0.000 2.392 152 Q HA 0.362 4.703 4.340 0.002 0.000 0.262 152 Q C -0.646 175.021 176.000 -0.555 0.000 1.003 152 Q CA 0.330 55.836 55.803 -0.495 0.000 0.888 152 Q CB 0.338 28.545 28.738 -0.886 0.000 1.260 152 Q HN 0.422 nan 8.270 nan 0.000 0.435 153 M N 1.841 121.288 119.600 -0.255 0.000 2.470 153 M HA 0.182 4.663 4.480 0.002 0.000 0.285 153 M C -1.274 175.059 176.300 0.056 0.000 1.213 153 M CA -0.473 54.760 55.300 -0.113 0.000 0.901 153 M CB 2.255 34.714 32.600 -0.235 0.000 1.718 153 M HN 0.744 nan 8.290 nan 0.000 0.469 154 D N -1.075 119.320 120.400 -0.009 0.000 2.516 154 D HA 0.170 4.811 4.640 0.002 0.000 0.241 154 D C -0.673 175.616 176.300 -0.019 0.000 1.246 154 D CA 0.068 54.153 54.000 0.142 0.000 0.808 154 D CB 0.715 41.650 40.800 0.225 0.000 1.147 154 D HN 0.420 nan 8.370 nan 0.000 0.527 155 T N 0.232 114.506 114.554 -0.466 0.000 2.921 155 T HA 0.598 4.949 4.350 0.002 0.000 0.297 155 T C -1.248 173.068 174.700 -0.639 0.000 1.013 155 T CA -0.459 61.473 62.100 -0.279 0.000 0.990 155 T CB 1.306 70.095 68.868 -0.133 0.000 1.023 155 T HN -0.049 nan 8.240 nan 0.000 0.447 156 F N 1.349 121.331 119.950 0.055 0.000 2.576 156 F HA 0.629 5.156 4.527 0.001 0.000 0.313 156 F C -0.316 175.495 175.800 0.018 0.000 1.078 156 F CA -1.276 56.745 58.000 0.035 0.000 0.921 156 F CB 1.360 40.373 39.000 0.021 0.000 1.232 156 F HN 0.323 nan 8.300 nan 0.000 0.459 157 L N 2.258 123.546 121.223 0.109 0.000 2.426 157 L HA 0.249 4.590 4.340 0.002 0.000 0.271 157 L C 0.059 176.906 176.870 -0.039 0.000 1.169 157 L CA 0.141 54.948 54.840 -0.054 0.000 0.836 157 L CB 0.749 42.660 42.059 -0.246 0.000 1.112 157 L HN 0.545 nan 8.230 nan 0.000 0.465 158 Q N 4.615 124.358 119.800 -0.095 0.000 2.534 158 Q HA 0.006 4.347 4.340 0.002 0.000 0.223 158 Q C 0.695 176.606 176.000 -0.149 0.000 1.239 158 Q CA 0.039 55.797 55.803 -0.075 0.000 0.936 158 Q CB 0.375 29.090 28.738 -0.039 0.000 1.457 158 Q HN 0.552 nan 8.270 nan 0.000 0.547 159 K N 1.739 122.064 120.400 -0.126 0.000 2.148 159 K HA -0.243 4.078 4.320 0.002 0.000 0.204 159 K C 1.879 178.416 176.600 -0.105 0.000 1.050 159 K CA 1.208 57.400 56.287 -0.157 0.000 0.942 159 K CB 0.386 32.826 32.500 -0.100 0.000 0.724 159 K HN 0.329 nan 8.250 nan 0.000 0.446 160 Q N 1.197 120.960 119.800 -0.061 0.000 2.046 160 Q HA -0.169 4.172 4.340 0.002 0.000 0.200 160 Q C 1.478 177.471 176.000 -0.011 0.000 0.975 160 Q CA 1.939 57.726 55.803 -0.027 0.000 0.836 160 Q CB -0.022 28.706 28.738 -0.016 0.000 0.896 160 Q HN 0.244 nan 8.270 nan 0.000 0.428 161 E N -0.355 119.836 120.200 -0.015 0.000 2.152 161 E HA -0.061 4.290 4.350 0.002 0.000 0.192 161 E C 1.694 178.333 176.600 0.065 0.000 0.983 161 E CA 0.741 57.159 56.400 0.031 0.000 0.818 161 E CB -0.245 29.483 29.700 0.046 0.000 0.758 161 E HN 0.387 nan 8.360 nan 0.000 0.467 162 L N 1.219 122.408 121.223 -0.058 0.000 1.989 162 L HA -0.212 4.129 4.340 0.002 0.000 0.211 162 L C 1.651 178.581 176.870 0.101 0.000 1.071 162 L CA 1.956 56.735 54.840 -0.102 0.000 0.749 162 L CB -0.203 41.545 42.059 -0.518 0.000 0.890 162 L HN 0.087 nan 8.230 nan 0.000 0.431 163 E N -1.274 118.947 120.200 0.035 0.000 2.274 163 E HA -0.197 4.154 4.350 0.002 0.000 0.194 163 E C 2.151 178.830 176.600 0.133 0.000 0.996 163 E CA 0.696 57.168 56.400 0.121 0.000 0.840 163 E CB -0.042 29.708 29.700 0.083 0.000 0.772 163 E HN 0.644 nan 8.360 nan 0.000 0.491 164 Q N 0.337 120.194 119.800 0.096 0.000 2.084 164 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 164 Q C 1.946 177.984 176.000 0.062 0.000 0.978 164 Q CA 1.274 57.120 55.803 0.072 0.000 0.844 164 Q CB 0.123 28.892 28.738 0.051 0.000 0.898 164 Q HN 0.135 nan 8.270 nan 0.000 0.426 165 R N -1.620 118.925 120.500 0.076 0.000 2.237 165 R HA 0.147 4.488 4.340 0.002 0.000 0.195 165 R C -0.232 175.887 176.300 -0.301 0.000 0.956 165 R CA 0.138 56.153 56.100 -0.141 0.000 1.029 165 R CB 0.615 30.776 30.300 -0.232 0.000 0.972 165 R HN 0.006 nan 8.270 nan 0.000 0.493 166 F N -0.347 119.706 119.950 0.172 0.000 2.593 166 F HA 0.347 4.875 4.527 0.001 0.000 0.320 166 F C -0.333 175.665 175.800 0.329 0.000 1.060 166 F CA -1.668 56.475 58.000 0.238 0.000 0.940 166 F CB 1.199 40.370 39.000 0.285 0.000 1.268 166 F HN -0.149 nan 8.300 nan 0.000 0.475 167 Y N -1.467 119.054 120.300 0.368 0.000 2.549 167 Y HA 0.567 5.118 4.550 0.001 0.000 0.339 167 Y C -0.573 175.233 175.900 -0.157 0.000 1.053 167 Y CA -1.786 56.406 58.100 0.154 0.000 1.105 167 Y CB 0.728 39.223 38.460 0.059 0.000 1.258 167 Y HN 0.526 nan 8.280 nan 0.000 0.478 168 D N 1.927 122.119 120.400 -0.347 0.000 2.346 168 D HA -0.019 4.622 4.640 0.002 0.000 0.267 168 D C -0.325 175.784 176.300 -0.319 0.000 1.320 168 D CA 0.526 54.055 54.000 -0.784 0.000 0.951 168 D CB -0.107 40.425 40.800 -0.447 0.000 1.079 168 D HN 0.716 nan 8.370 nan 0.000 0.509 169 N N 1.779 120.208 118.700 -0.452 0.000 2.321 169 N HA 0.048 4.788 4.740 0.002 0.000 0.242 169 N C 0.630 176.073 175.510 -0.112 0.000 1.141 169 N CA -0.196 52.733 53.050 -0.203 0.000 0.864 169 N CB 0.253 38.522 38.487 -0.364 0.000 1.100 169 N HN 0.087 nan 8.380 nan 0.000 0.510 170 S N -0.203 115.432 115.700 -0.108 0.000 2.442 170 S HA -0.085 4.385 4.470 0.002 0.000 0.236 170 S C 0.937 175.555 174.600 0.029 0.000 1.007 170 S CA 0.684 58.869 58.200 -0.024 0.000 0.965 170 S CB -0.029 63.173 63.200 0.003 0.000 0.773 170 S HN 0.436 nan 8.310 nan 0.000 0.504 171 D N 1.196 121.618 120.400 0.036 0.000 2.311 171 D HA -0.049 4.592 4.640 0.002 0.000 0.212 171 D C 1.297 177.634 176.300 0.061 0.000 0.972 171 D CA 0.969 55.001 54.000 0.054 0.000 0.887 171 D CB -0.011 40.823 40.800 0.057 0.000 0.915 171 D HN 0.174 nan 8.370 nan 0.000 0.497 172 K N -0.078 120.353 120.400 0.053 0.000 2.373 172 K HA 0.164 4.485 4.320 0.002 0.000 0.202 172 K C 1.292 177.947 176.600 0.091 0.000 1.025 172 K CA -0.254 56.076 56.287 0.071 0.000 1.115 172 K CB 0.107 32.650 32.500 0.072 0.000 0.858 172 K HN -0.007 nan 8.250 nan 0.000 0.525 173 L N -0.010 121.263 121.223 0.084 0.000 1.989 173 L HA -0.176 4.165 4.340 0.002 0.000 0.211 173 L C 1.571 178.556 176.870 0.191 0.000 1.071 173 L CA 1.756 56.679 54.840 0.140 0.000 0.749 173 L CB -0.498 41.650 42.059 0.149 0.000 0.890 173 L HN -0.005 nan 8.230 nan 0.000 0.431 174 V N 0.152 120.150 119.914 0.139 0.000 2.282 174 V HA -0.345 3.776 4.120 0.002 0.000 0.249 174 V C 2.289 178.446 176.094 0.104 0.000 1.057 174 V CA 2.137 64.505 62.300 0.114 0.000 1.032 174 V CB -0.923 30.950 31.823 0.083 0.000 0.645 174 V HN 0.502 nan 8.190 nan 0.000 0.447 175 D N -0.796 119.669 120.400 0.109 0.000 2.178 175 D HA -0.178 4.463 4.640 0.002 0.000 0.201 175 D C 1.847 178.211 176.300 0.106 0.000 0.980 175 D CA 1.258 55.314 54.000 0.093 0.000 0.842 175 D CB -0.280 40.579 40.800 0.099 0.000 0.948 175 D HN 0.504 nan 8.370 nan 0.000 0.472 176 F N 1.058 121.002 119.950 -0.010 0.000 2.293 176 F HA 0.080 4.607 4.527 0.001 0.000 0.297 176 F C 0.868 176.651 175.800 -0.029 0.000 1.089 176 F CA 0.313 58.288 58.000 -0.041 0.000 1.377 176 F CB 0.095 39.054 39.000 -0.069 0.000 1.051 176 F HN -0.205 nan 8.300 nan 0.000 0.511 177 L N 2.682 123.948 121.223 0.073 0.000 2.439 177 L HA 0.191 4.532 4.340 0.002 0.000 0.269 177 L C -1.810 174.995 176.870 -0.109 0.000 1.179 177 L CA -2.116 52.704 54.840 -0.033 0.000 0.828 177 L CB -0.219 41.855 42.059 0.025 0.000 1.106 177 L HN -0.086 nan 8.230 nan 0.000 0.467 178 P HA -0.074 nan 4.420 nan 0.000 0.261 178 P C 0.563 177.813 177.300 -0.082 0.000 1.173 178 P CA 0.118 63.146 63.100 -0.120 0.000 0.760 178 P CB 0.609 32.236 31.700 -0.122 0.000 0.783 179 S N 1.928 117.588 115.700 -0.066 0.000 2.399 179 S HA -0.169 4.302 4.470 0.002 0.000 0.231 179 S C 1.737 176.316 174.600 -0.035 0.000 1.022 179 S CA 1.435 59.610 58.200 -0.042 0.000 0.983 179 S CB -1.117 62.062 63.200 -0.034 0.000 0.803 179 S HN 0.565 nan 8.310 nan 0.000 0.480 180 S N 0.942 116.616 115.700 -0.044 0.000 2.603 180 S HA 0.276 4.746 4.470 0.002 0.000 0.220 180 S C 0.702 175.279 174.600 -0.039 0.000 0.967 180 S CA -0.551 57.627 58.200 -0.036 0.000 0.920 180 S CB -0.859 62.319 63.200 -0.036 0.000 0.773 180 S HN 0.569 nan 8.310 nan 0.000 0.529 181 I N 1.899 122.438 120.570 -0.052 0.000 2.754 181 I HA 0.131 4.302 4.170 0.002 0.000 0.285 181 I C 0.351 176.457 176.117 -0.018 0.000 1.166 181 I CA 0.210 61.478 61.300 -0.053 0.000 1.417 181 I CB 0.427 38.374 38.000 -0.089 0.000 1.382 181 I HN 0.320 nan 8.210 nan 0.000 0.588 182 Q N 5.053 124.850 119.800 -0.004 0.000 2.353 182 Q HA 0.552 4.893 4.340 0.002 0.000 0.268 182 Q C -1.451 174.573 176.000 0.040 0.000 1.045 182 Q CA -0.858 54.955 55.803 0.017 0.000 0.811 182 Q CB 2.695 31.442 28.738 0.015 0.000 1.305 182 Q HN 0.350 nan 8.270 nan 0.000 0.447 183 L N 2.193 123.448 121.223 0.053 0.000 2.329 183 L HA 0.299 4.640 4.340 0.002 0.000 0.279 183 L C 0.921 177.827 176.870 0.060 0.000 1.014 183 L CA -0.046 54.844 54.840 0.084 0.000 0.814 183 L CB 1.403 43.527 42.059 0.109 0.000 1.257 183 L HN 0.802 nan 8.230 nan 0.000 0.424 184 E N 1.581 121.816 120.200 0.058 0.000 2.285 184 E HA 0.012 4.363 4.350 0.002 0.000 0.194 184 E C 1.182 177.774 176.600 -0.013 0.000 0.997 184 E CA 0.416 56.824 56.400 0.014 0.000 0.845 184 E CB 0.129 29.825 29.700 -0.006 0.000 0.782 184 E HN 0.810 nan 8.360 nan 0.000 0.491 185 G N 1.857 110.653 108.800 -0.007 0.000 2.771 185 G HA2 0.072 4.033 3.960 0.002 0.000 0.242 185 G HA3 0.072 4.033 3.960 0.002 0.000 0.242 185 G C 0.287 175.173 174.900 -0.023 0.000 1.233 185 G CA -0.289 44.780 45.100 -0.053 0.000 0.858 185 G HN 0.123 nan 8.290 nan 0.000 0.591 186 R N -0.736 119.745 120.500 -0.032 0.000 3.288 186 R HA 0.686 5.027 4.340 0.002 0.000 0.245 186 R C -1.445 174.846 176.300 -0.016 0.000 1.436 186 R CA -0.956 55.137 56.100 -0.011 0.000 1.036 186 R CB 0.755 31.059 30.300 0.007 0.000 1.500 186 R HN 0.632 nan 8.270 nan 0.000 0.493 187 L N 0.278 121.512 121.223 0.019 0.000 2.313 187 L HA 0.614 4.955 4.340 0.002 0.000 0.283 187 L C -1.468 175.441 176.870 0.064 0.000 1.013 187 L CA 0.365 55.234 54.840 0.047 0.000 0.816 187 L CB 2.176 44.270 42.059 0.058 0.000 1.236 187 L HN 0.753 nan 8.230 nan 0.000 0.419 188 T N 2.947 117.570 114.554 0.116 0.000 3.172 188 T HA 0.386 4.737 4.350 0.002 0.000 0.320 188 T C -0.961 173.860 174.700 0.202 0.000 1.085 188 T CA -0.559 61.632 62.100 0.151 0.000 1.052 188 T CB 1.401 70.361 68.868 0.153 0.000 1.107 188 T HN 0.538 nan 8.240 nan 0.000 0.458 189 S N 2.844 118.614 115.700 0.116 0.000 2.498 189 S HA 0.554 5.025 4.470 0.002 0.000 0.324 189 S C -0.534 174.091 174.600 0.042 0.000 1.071 189 S CA -0.654 57.581 58.200 0.060 0.000 1.113 189 S CB 1.273 64.496 63.200 0.038 0.000 0.976 189 S HN 0.662 nan 8.310 nan 0.000 0.462 190 Q N 2.422 122.211 119.800 -0.018 0.000 2.337 190 Q HA 0.346 4.687 4.340 0.002 0.000 0.270 190 Q C -0.734 175.260 176.000 -0.011 0.000 1.043 190 Q CA -0.611 55.191 55.803 -0.001 0.000 0.794 190 Q CB 1.228 29.973 28.738 0.013 0.000 1.281 190 Q HN 0.660 nan 8.270 nan 0.000 0.446 191 E N 3.321 123.543 120.200 0.036 0.000 2.316 191 E HA 0.250 4.601 4.350 0.002 0.000 0.275 191 E C -1.508 175.178 176.600 0.144 0.000 1.029 191 E CA -0.200 56.233 56.400 0.055 0.000 0.871 191 E CB 0.579 30.294 29.700 0.025 0.000 1.022 191 E HN 0.683 nan 8.360 nan 0.000 0.418 192 W N 5.412 126.667 121.300 -0.075 0.000 2.934 192 W HA 0.266 4.927 4.660 0.001 0.000 0.333 192 W C -0.941 175.550 176.519 -0.047 0.000 1.035 192 W CA -0.511 56.796 57.345 -0.064 0.000 1.256 192 W CB 0.396 29.803 29.460 -0.088 0.000 1.306 192 W HN 0.765 nan 8.180 nan 0.000 0.430 193 N N 3.153 121.519 118.700 -0.557 0.000 2.688 193 N HA -0.206 4.535 4.740 0.002 0.000 0.258 193 N C 0.239 175.632 175.510 -0.196 0.000 1.016 193 N CA 0.922 53.690 53.050 -0.470 0.000 0.747 193 N CB -0.449 37.575 38.487 -0.770 0.000 0.895 193 N HN 0.653 nan 8.380 nan 0.000 0.543 194 G N 1.058 109.790 108.800 -0.114 0.000 2.977 194 G HA2 0.298 4.259 3.960 0.002 0.000 0.306 194 G HA3 0.298 4.259 3.960 0.002 0.000 0.306 194 G C 0.197 175.090 174.900 -0.012 0.000 0.885 194 G CA -0.517 44.543 45.100 -0.066 0.000 1.649 194 G HN 0.561 nan 8.290 nan 0.000 0.514 195 E N 1.129 121.349 120.200 0.032 0.000 2.248 195 E HA 0.538 4.889 4.350 0.002 0.000 0.272 195 E C -0.685 175.947 176.600 0.053 0.000 1.008 195 E CA -1.176 55.256 56.400 0.054 0.000 0.856 195 E CB 1.892 31.639 29.700 0.078 0.000 1.120 195 E HN 0.174 nan 8.360 nan 0.000 0.397 196 L N 2.740 123.982 121.223 0.033 0.000 2.278 196 L HA 0.304 4.645 4.340 0.002 0.000 0.287 196 L C -1.268 175.588 176.870 -0.023 0.000 1.072 196 L CA -0.518 54.327 54.840 0.008 0.000 0.819 196 L CB 1.064 43.131 42.059 0.014 0.000 1.176 196 L HN 0.483 nan 8.230 nan 0.000 0.435 197 V N 5.855 125.708 119.914 -0.103 0.000 2.448 197 V HA 0.571 4.691 4.120 0.002 0.000 0.295 197 V C -0.239 175.663 176.094 -0.320 0.000 1.025 197 V CA -0.738 61.415 62.300 -0.246 0.000 0.859 197 V CB 1.467 32.998 31.823 -0.487 0.000 0.988 197 V HN 0.825 nan 8.190 nan 0.000 0.431 198 K N 3.286 123.600 120.400 -0.144 0.000 2.565 198 K HA 0.733 5.054 4.320 0.002 0.000 0.249 198 K C -0.111 176.582 176.600 0.155 0.000 0.958 198 K CA 0.314 56.619 56.287 0.031 0.000 0.806 198 K CB 1.878 34.388 32.500 0.016 0.000 1.194 198 K HN 1.014 nan 8.250 nan 0.000 0.434 199 G N 2.534 111.506 108.800 0.286 0.000 2.366 199 G HA2 0.094 4.054 3.960 0.002 0.000 0.190 199 G HA3 0.094 4.054 3.960 0.002 0.000 0.190 199 G C -1.899 173.114 174.900 0.190 0.000 1.299 199 G CA -0.887 44.350 45.100 0.229 0.000 1.056 199 G HN 0.438 nan 8.290 nan 0.000 0.468 200 L N 2.527 123.757 121.223 0.012 0.000 2.442 200 L HA 0.437 4.778 4.340 0.002 0.000 0.261 200 L C -2.458 174.209 176.870 -0.337 0.000 1.000 200 L CA -1.604 53.201 54.840 -0.058 0.000 0.882 200 L CB 2.572 44.721 42.059 0.150 0.000 1.207 200 L HN 0.327 nan 8.230 nan 0.000 0.443 201 P HA 0.427 nan 4.420 nan 0.000 0.286 201 P C -1.016 175.850 177.300 -0.724 0.000 1.261 201 P CA -0.435 62.051 63.100 -1.023 0.000 0.821 201 P CB 2.655 33.790 31.700 -0.941 0.000 1.013 202 V N 2.144 121.486 119.914 -0.954 0.000 3.049 202 V HA 0.448 4.569 4.120 0.002 0.000 0.309 202 V C -0.369 175.092 176.094 -1.055 0.000 1.148 202 V CA -0.662 61.068 62.300 -0.950 0.000 0.990 202 V CB 2.251 33.343 31.823 -1.218 0.000 1.039 202 V HN 0.534 nan 8.190 nan 0.000 0.430 203 Q N 1.938 121.349 119.800 -0.649 0.000 2.337 203 Q HA 0.678 5.019 4.340 0.002 0.000 0.270 203 Q C -1.315 174.568 176.000 -0.195 0.000 1.043 203 Q CA -0.435 55.127 55.803 -0.402 0.000 0.794 203 Q CB 2.352 30.957 28.738 -0.221 0.000 1.281 203 Q HN 0.866 nan 8.270 nan 0.000 0.446 204 E N 3.627 123.848 120.200 0.034 0.000 2.335 204 E HA 0.241 4.592 4.350 0.002 0.000 0.280 204 E C -0.863 175.862 176.600 0.207 0.000 0.918 204 E CA -0.345 56.155 56.400 0.167 0.000 0.765 204 E CB 1.146 31.038 29.700 0.320 0.000 1.218 204 E HN 0.738 nan 8.360 nan 0.000 0.425 205 K N 0.835 121.309 120.400 0.124 0.000 1.824 205 K HA -0.270 4.050 4.320 0.002 0.000 0.120 205 K C 0.907 177.513 176.600 0.010 0.000 1.268 205 K CA 1.527 57.868 56.287 0.091 0.000 0.420 205 K CB -1.311 31.283 32.500 0.156 0.000 0.586 205 K HN 0.688 nan 8.250 nan 0.000 0.907 206 G N 0.184 108.917 108.800 -0.111 0.000 3.181 206 G HA2 0.216 4.176 3.960 0.002 0.000 0.219 206 G HA3 0.216 4.176 3.960 0.002 0.000 0.219 206 G C -0.537 174.078 174.900 -0.474 0.000 1.182 206 G CA 0.261 45.151 45.100 -0.348 0.000 0.791 206 G HN 0.256 nan 8.290 nan 0.000 0.537 207 Y N -1.039 119.263 120.300 0.003 0.000 2.446 207 Y HA 0.524 5.075 4.550 0.002 0.000 0.345 207 Y C 0.148 176.033 175.900 -0.026 0.000 0.984 207 Y CA -1.182 56.908 58.100 -0.017 0.000 1.058 207 Y CB 1.901 40.342 38.460 -0.033 0.000 1.220 207 Y HN -0.014 nan 8.280 nan 0.000 0.455 208 Q N 3.135 122.970 119.800 0.058 0.000 2.256 208 Q HA 0.652 4.993 4.340 0.002 0.000 0.257 208 Q C -1.712 174.263 176.000 -0.042 0.000 0.936 208 Q CA -0.658 55.082 55.803 -0.105 0.000 0.903 208 Q CB 0.987 29.659 28.738 -0.109 0.000 1.263 208 Q HN 0.562 nan 8.270 nan 0.000 0.440 209 F N 0.516 120.300 119.950 -0.276 0.000 2.613 209 F HA 0.604 5.132 4.527 0.002 0.000 0.314 209 F C -1.796 173.735 175.800 -0.449 0.000 1.075 209 F CA -1.217 56.575 58.000 -0.347 0.000 0.945 209 F CB 1.124 39.829 39.000 -0.491 0.000 1.310 209 F HN 0.394 nan 8.300 nan 0.000 0.467 210 Y N 1.170 121.265 120.300 -0.342 0.000 2.338 210 Y HA 0.546 5.097 4.550 0.001 0.000 0.333 210 Y C -1.105 174.599 175.900 -0.327 0.000 0.968 210 Y CA -1.039 56.850 58.100 -0.350 0.000 1.123 210 Y CB 1.646 39.996 38.460 -0.183 0.000 1.165 210 Y HN 0.450 nan 8.280 nan 0.000 0.452 211 F N 2.189 122.116 119.950 -0.038 0.000 2.472 211 F HA 0.327 4.854 4.527 0.001 0.000 0.364 211 F C 0.790 176.625 175.800 0.059 0.000 1.090 211 F CA -0.603 57.338 58.000 -0.098 0.000 1.188 211 F CB 0.382 39.174 39.000 -0.347 0.000 1.105 211 F HN 0.316 nan 8.300 nan 0.000 0.536 212 T N 1.852 116.577 114.554 0.285 0.000 2.916 212 T HA 0.769 5.120 4.350 0.002 0.000 0.292 212 T C -1.362 173.467 174.700 0.215 0.000 1.064 212 T CA -0.940 61.293 62.100 0.221 0.000 1.011 212 T CB 1.911 70.910 68.868 0.218 0.000 1.152 212 T HN 0.450 nan 8.240 nan 0.000 0.510 213 L N 1.708 122.984 121.223 0.089 0.000 2.381 213 L HA 0.654 4.995 4.340 0.002 0.000 0.274 213 L C -1.931 174.871 176.870 -0.113 0.000 0.988 213 L CA -0.853 53.984 54.840 -0.004 0.000 0.824 213 L CB 1.253 43.207 42.059 -0.176 0.000 1.263 213 L HN 0.818 nan 8.230 nan 0.000 0.410 214 Y N 2.920 123.184 120.300 -0.061 0.000 2.360 214 Y HA 0.686 5.237 4.550 0.002 0.000 0.337 214 Y C 0.319 176.220 175.900 0.002 0.000 1.039 214 Y CA -0.277 57.785 58.100 -0.063 0.000 1.109 214 Y CB 2.252 40.689 38.460 -0.039 0.000 1.201 214 Y HN 0.577 nan 8.280 nan 0.000 0.458 215 T N 3.733 118.239 114.554 -0.080 0.000 2.908 215 T HA 0.295 4.646 4.350 0.002 0.000 0.290 215 T C -0.619 174.141 174.700 0.100 0.000 1.034 215 T CA -1.218 60.888 62.100 0.011 0.000 1.010 215 T CB 1.206 69.973 68.868 -0.168 0.000 1.068 215 T HN 0.340 nan 8.240 nan 0.000 0.481 216 K N 2.176 122.632 120.400 0.093 0.000 2.448 216 K HA 0.134 4.455 4.320 0.002 0.000 0.278 216 K C 0.291 176.952 176.600 0.102 0.000 1.009 216 K CA 0.132 56.313 56.287 -0.178 0.000 0.995 216 K CB 0.608 32.961 32.500 -0.246 0.000 0.917 216 K HN 0.438 nan 8.250 nan 0.000 0.481 217 K N 1.816 122.268 120.400 0.088 0.000 2.180 217 K HA 0.102 4.423 4.320 0.002 0.000 0.251 217 K C 0.085 176.718 176.600 0.055 0.000 1.014 217 K CA -0.778 55.622 56.287 0.188 0.000 0.913 217 K CB 0.348 32.904 32.500 0.093 0.000 1.008 217 K HN 0.167 nan 8.250 nan 0.000 0.490 218 L N 2.126 123.363 121.223 0.023 0.000 2.467 218 L HA 0.054 4.395 4.340 0.002 0.000 0.270 218 L C 0.318 177.175 176.870 -0.021 0.000 1.205 218 L CA 0.811 55.655 54.840 0.006 0.000 0.828 218 L CB 0.026 42.081 42.059 -0.006 0.000 1.101 218 L HN 0.600 nan 8.230 nan 0.000 0.479 219 E N 1.066 121.266 120.200 0.000 0.000 2.222 219 E HA 0.299 4.650 4.350 0.002 0.000 0.267 219 E C -0.945 175.696 176.600 0.068 0.000 0.884 219 E CA -0.966 55.433 56.400 -0.001 0.000 0.764 219 E CB 1.537 31.243 29.700 0.010 0.000 1.169 219 E HN 0.398 nan 8.360 nan 0.000 0.413 220 H N 0.989 120.008 119.070 -0.086 0.000 2.771 220 H HA 0.005 4.562 4.556 0.001 0.000 0.364 220 H C -0.386 174.788 175.328 -0.255 0.000 1.133 220 H CA 0.410 56.335 56.048 -0.204 0.000 1.423 220 H CB 0.328 29.882 29.762 -0.346 0.000 1.425 220 H HN 0.452 nan 8.280 nan 0.000 0.606 221 H N 3.458 122.397 119.070 -0.218 0.000 2.820 221 H HA 0.082 4.639 4.556 0.001 0.000 0.278 221 H C 0.282 175.491 175.328 -0.199 0.000 1.142 221 H CA -0.516 55.440 56.048 -0.153 0.000 1.346 221 H CB 0.133 29.848 29.762 -0.079 0.000 1.438 221 H HN 0.608 nan 8.280 nan 0.000 0.473 222 H N 3.236 122.434 119.070 0.215 0.000 2.439 222 H HA 0.030 4.587 4.556 0.002 0.000 0.299 222 H C 0.075 175.491 175.328 0.147 0.000 1.033 222 H CA 0.565 56.682 56.048 0.115 0.000 1.348 222 H CB 0.666 30.509 29.762 0.134 0.000 1.449 222 H HN 0.669 nan 8.280 nan 0.000 0.544 223 H N -0.611 118.611 119.070 0.254 0.000 3.085 223 H HA 0.261 4.818 4.556 0.002 0.000 0.356 223 H C -1.613 173.892 175.328 0.295 0.000 1.178 223 H CA -0.582 55.589 56.048 0.204 0.000 1.214 223 H CB 1.345 31.191 29.762 0.139 0.000 1.881 223 H HN 0.147 nan 8.280 nan 0.000 0.538 224 H N 3.432 122.244 119.070 -0.430 0.000 2.658 224 H HA 0.163 4.720 4.556 0.002 0.000 0.337 224 H C -0.909 173.986 175.328 -0.722 0.000 1.009 224 H CA -0.732 55.087 56.048 -0.382 0.000 1.231 224 H CB 0.728 30.362 29.762 -0.213 0.000 1.508 224 H HN 0.849 nan 8.280 nan 0.000 0.517 225 H N 4.832 123.447 119.070 -0.758 0.000 3.107 225 H HA 0.045 4.602 4.556 0.002 0.000 0.301 225 H C -0.644 174.362 175.328 -0.537 0.000 0.981 225 H CA 0.694 56.466 56.048 -0.459 0.000 1.443 225 H CB -0.025 29.552 29.762 -0.307 0.000 1.479 225 H HN 0.487 nan 8.280 nan 0.000 0.564 226 H N 5.099 123.728 119.070 -0.736 0.000 2.469 226 H HA 0.204 4.761 4.556 0.001 0.000 0.342 226 H C 0.389 175.301 175.328 -0.693 0.000 1.115 226 H CA -0.684 55.022 56.048 -0.571 0.000 1.204 226 H CB 0.735 30.377 29.762 -0.199 0.000 1.492 226 H HN 0.772 nan 8.280 nan 0.000 0.499 227 H N 0.000 119.011 119.070 -0.098 0.000 2.539 227 H HA 0.000 4.557 4.556 0.001 0.000 0.296 227 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 227 H CB 0.000 29.797 29.762 0.058 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496