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 2hum_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VCAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.627 176.300 -1.122 0.000 1.140 1 M CA 0.000 54.752 55.300 -0.913 0.000 0.988 1 M CB 0.000 31.821 32.600 -1.298 0.000 1.302 2 N N 2.694 120.859 118.700 -0.891 0.000 2.934 2 N HA 0.538 5.280 4.740 0.003 0.000 0.253 2 N C 0.051 175.313 175.510 -0.413 0.000 1.466 2 N CA -0.902 51.831 53.050 -0.529 0.000 0.858 2 N CB 0.356 38.779 38.487 -0.106 0.000 1.459 2 N HN 0.407 nan 8.380 nan 0.000 0.532 3 I N -0.266 120.195 120.570 -0.183 0.000 2.248 3 I HA -0.113 4.058 4.170 0.003 0.000 0.248 3 I C 1.018 176.955 176.117 -0.300 0.000 1.107 3 I CA 1.385 62.532 61.300 -0.254 0.000 1.373 3 I CB -0.744 37.057 38.000 -0.332 0.000 1.055 3 I HN 0.622 nan 8.210 nan 0.000 0.418 4 F N 0.740 120.639 119.950 -0.085 0.000 2.113 4 F HA -0.132 4.396 4.527 0.002 0.000 0.297 4 F C 2.565 178.405 175.800 0.068 0.000 1.103 4 F CA 1.692 59.722 58.000 0.049 0.000 1.248 4 F CB -0.871 38.147 39.000 0.029 0.000 0.999 4 F HN 0.100 nan 8.300 nan 0.000 0.475 5 E N -0.208 120.044 120.200 0.086 0.000 2.150 5 E HA -0.222 4.130 4.350 0.003 0.000 0.193 5 E C 2.212 178.732 176.600 -0.133 0.000 0.985 5 E CA 1.019 57.392 56.400 -0.046 0.000 0.814 5 E CB -0.230 29.387 29.700 -0.140 0.000 0.752 5 E HN 0.395 nan 8.360 nan 0.000 0.466 6 M N 0.440 119.878 119.600 -0.269 0.000 2.175 6 M HA -0.132 4.350 4.480 0.003 0.000 0.264 6 M C 1.831 178.005 176.300 -0.209 0.000 1.063 6 M CA 1.328 56.366 55.300 -0.437 0.000 1.119 6 M CB 0.167 32.415 32.600 -0.587 0.000 1.377 6 M HN 0.126 nan 8.290 nan 0.000 0.415 7 L N -0.454 120.699 121.223 -0.117 0.000 2.162 7 L HA -0.100 4.242 4.340 0.003 0.000 0.205 7 L C 2.598 179.387 176.870 -0.134 0.000 1.086 7 L CA 0.473 55.245 54.840 -0.112 0.000 0.778 7 L CB -0.538 41.410 42.059 -0.186 0.000 0.928 7 L HN 0.267 nan 8.230 nan 0.000 0.446 8 R N 1.219 121.634 120.500 -0.143 0.000 2.113 8 R HA -0.218 4.123 4.340 0.003 0.000 0.244 8 R C 1.967 178.209 176.300 -0.097 0.000 1.142 8 R CA 1.993 57.963 56.100 -0.217 0.000 0.953 8 R CB -0.899 29.308 30.300 -0.156 0.000 0.860 8 R HN 0.270 nan 8.270 nan 0.000 0.438 9 I N 0.427 120.983 120.570 -0.024 0.000 2.142 9 I HA -0.279 3.892 4.170 0.003 0.000 0.240 9 I C 1.647 177.805 176.117 0.068 0.000 1.078 9 I CA 1.888 63.218 61.300 0.050 0.000 1.343 9 I CB -0.344 37.764 38.000 0.180 0.000 1.046 9 I HN 0.231 nan 8.210 nan 0.000 0.405 10 D N 0.148 120.610 120.400 0.104 0.000 2.183 10 D HA -0.120 4.522 4.640 0.003 0.000 0.203 10 D C 2.029 178.373 176.300 0.073 0.000 0.969 10 D CA 1.013 55.085 54.000 0.120 0.000 0.842 10 D CB -0.032 40.871 40.800 0.171 0.000 0.957 10 D HN 0.382 nan 8.370 nan 0.000 0.484 11 E N -0.032 120.182 120.200 0.024 0.000 2.389 11 E HA 0.219 4.571 4.350 0.003 0.000 0.199 11 E C 1.291 177.900 176.600 0.014 0.000 0.978 11 E CA 0.346 56.775 56.400 0.049 0.000 0.912 11 E CB 0.895 30.624 29.700 0.048 0.000 0.907 11 E HN 0.157 nan 8.360 nan 0.000 0.494 12 G N 1.942 110.718 108.800 -0.041 0.000 2.806 12 G HA2 -0.240 3.721 3.960 0.003 0.000 0.236 12 G HA3 -0.240 3.721 3.960 0.003 0.000 0.236 12 G C -0.757 174.090 174.900 -0.088 0.000 1.387 12 G CA -0.011 45.048 45.100 -0.068 0.000 0.884 12 G HN 0.200 nan 8.290 nan 0.000 0.560 13 L N -0.201 120.968 121.223 -0.090 0.000 2.441 13 L HA 0.824 5.165 4.340 0.003 0.000 0.270 13 L C -0.106 176.726 176.870 -0.063 0.000 0.973 13 L CA -0.685 54.111 54.840 -0.074 0.000 0.842 13 L CB 1.703 43.707 42.059 -0.091 0.000 1.239 13 L HN 0.829 nan 8.230 nan 0.000 0.406 14 R N 4.534 125.023 120.500 -0.017 0.000 2.599 14 R HA 0.534 4.875 4.340 0.003 0.000 0.295 14 R C -0.218 176.125 176.300 0.073 0.000 0.963 14 R CA -0.609 55.481 56.100 -0.016 0.000 0.883 14 R CB 1.742 31.961 30.300 -0.134 0.000 1.171 14 R HN 0.868 nan 8.270 nan 0.000 0.450 15 L N 2.033 123.284 121.223 0.047 0.000 2.640 15 L HA 0.301 4.642 4.340 0.003 0.000 0.230 15 L C 0.209 177.120 176.870 0.067 0.000 1.123 15 L CA 0.367 55.238 54.840 0.052 0.000 0.900 15 L CB 0.169 42.241 42.059 0.023 0.000 1.146 15 L HN 0.277 nan 8.230 nan 0.000 0.484 16 K N 0.393 120.851 120.400 0.097 0.000 2.318 16 K HA 0.530 4.852 4.320 0.003 0.000 0.249 16 K C -0.450 176.261 176.600 0.185 0.000 0.942 16 K CA -0.751 55.598 56.287 0.103 0.000 0.808 16 K CB 2.548 35.096 32.500 0.080 0.000 1.189 16 K HN -0.117 nan 8.250 nan 0.000 0.428 17 I N 4.130 124.778 120.570 0.129 0.000 2.752 17 I HA -0.034 4.138 4.170 0.003 0.000 0.289 17 I C -0.107 176.159 176.117 0.249 0.000 1.197 17 I CA 0.400 61.780 61.300 0.133 0.000 1.432 17 I CB -0.300 37.687 38.000 -0.023 0.000 1.359 17 I HN 0.543 nan 8.210 nan 0.000 0.571 18 Y N 4.418 124.822 120.300 0.173 0.000 2.705 18 Y HA 0.721 5.272 4.550 0.002 0.000 0.332 18 Y C -1.204 174.830 175.900 0.224 0.000 1.157 18 Y CA -1.641 56.565 58.100 0.177 0.000 1.091 18 Y CB 1.066 39.588 38.460 0.103 0.000 1.301 18 Y HN 0.251 nan 8.280 nan 0.000 0.488 19 K N 1.886 122.391 120.400 0.175 0.000 2.221 19 K HA 0.252 4.574 4.320 0.003 0.000 0.258 19 K C -0.986 175.629 176.600 0.024 0.000 0.944 19 K CA -0.852 55.414 56.287 -0.035 0.000 0.823 19 K CB 1.382 33.848 32.500 -0.056 0.000 1.113 19 K HN 0.804 nan 8.250 nan 0.000 0.431 20 D N 0.587 120.932 120.400 -0.092 0.000 2.399 20 D HA -0.032 4.609 4.640 0.003 0.000 0.288 20 D C 1.229 177.529 176.300 0.000 0.000 1.197 20 D CA -0.017 54.011 54.000 0.047 0.000 1.081 20 D CB -0.457 40.366 40.800 0.038 0.000 1.139 20 D HN 0.514 nan 8.370 nan 0.000 0.554 21 T N -2.350 112.207 114.554 0.004 0.000 2.814 21 T HA -0.108 4.244 4.350 0.003 0.000 0.254 21 T C 1.269 175.901 174.700 -0.113 0.000 1.037 21 T CA 0.884 62.971 62.100 -0.022 0.000 1.143 21 T CB -0.651 68.229 68.868 0.020 0.000 0.866 21 T HN 0.492 nan 8.240 nan 0.000 0.431 22 E N 1.909 122.003 120.200 -0.176 0.000 2.533 22 E HA 0.145 4.497 4.350 0.003 0.000 0.201 22 E C 1.580 177.765 176.600 -0.692 0.000 1.097 22 E CA 0.471 56.638 56.400 -0.389 0.000 0.887 22 E CB -0.974 28.503 29.700 -0.370 0.000 0.855 22 E HN 0.811 nan 8.360 nan 0.000 0.540 23 G N 1.084 109.622 108.800 -0.436 0.000 2.153 23 G HA2 -0.306 3.655 3.960 0.003 0.000 0.252 23 G HA3 -0.306 3.655 3.960 0.003 0.000 0.252 23 G C -0.226 174.387 174.900 -0.478 0.000 0.994 23 G CA 0.412 45.276 45.100 -0.392 0.000 0.698 23 G HN 0.290 nan 8.290 nan 0.000 0.521 24 Y N -0.851 119.317 120.300 -0.219 0.000 2.301 24 Y HA 0.592 5.143 4.550 0.003 0.000 0.328 24 Y C 0.913 176.643 175.900 -0.283 0.000 1.242 24 Y CA -1.538 56.396 58.100 -0.277 0.000 1.323 24 Y CB 0.371 38.740 38.460 -0.152 0.000 1.266 24 Y HN 0.161 nan 8.280 nan 0.000 0.527 25 Y N 0.888 121.224 120.300 0.060 0.000 2.526 25 Y HA 0.332 4.883 4.550 0.003 0.000 0.330 25 Y C 0.481 176.307 175.900 -0.124 0.000 1.156 25 Y CA -0.187 57.880 58.100 -0.055 0.000 1.419 25 Y CB 0.316 38.769 38.460 -0.011 0.000 1.250 25 Y HN 0.516 nan 8.280 nan 0.000 0.540 26 T N 4.432 118.940 114.554 -0.077 0.000 2.889 26 T HA 0.695 5.046 4.350 0.003 0.000 0.315 26 T C -1.271 173.331 174.700 -0.164 0.000 1.291 26 T CA -0.670 61.284 62.100 -0.245 0.000 1.028 26 T CB 1.971 70.492 68.868 -0.580 0.000 1.235 26 T HN 0.539 nan 8.240 nan 0.000 0.491 27 I N -0.234 120.393 120.570 0.095 0.000 3.149 27 I HA 0.583 4.755 4.170 0.003 0.000 0.310 27 I C 0.519 176.803 176.117 0.278 0.000 1.343 27 I CA 0.393 61.841 61.300 0.247 0.000 0.955 27 I CB 1.677 39.780 38.000 0.172 0.000 1.309 27 I HN 0.968 nan 8.210 nan 0.000 0.478 28 G N 3.530 112.462 108.800 0.221 0.000 2.556 28 G HA2 -0.266 3.696 3.960 0.003 0.000 0.283 28 G HA3 -0.266 3.696 3.960 0.003 0.000 0.283 28 G C -0.204 174.777 174.900 0.134 0.000 1.177 28 G CA 0.264 45.448 45.100 0.140 0.000 0.978 28 G HN 0.773 nan 8.290 nan 0.000 0.554 29 I N 2.533 123.153 120.570 0.083 0.000 2.317 29 I HA 0.468 4.640 4.170 0.003 0.000 0.286 29 I C 1.420 177.710 176.117 0.288 0.000 1.119 29 I CA 0.662 61.962 61.300 -0.001 0.000 1.228 29 I CB 0.209 37.877 38.000 -0.554 0.000 1.476 29 I HN 1.813 nan 8.210 nan 0.000 0.514 30 G N 3.361 112.361 108.800 0.334 0.000 2.225 30 G HA2 -0.341 3.621 3.960 0.003 0.000 0.267 30 G HA3 -0.341 3.621 3.960 0.003 0.000 0.267 30 G C 0.108 175.204 174.900 0.327 0.000 1.024 30 G CA 0.133 45.468 45.100 0.391 0.000 0.784 30 G HN 0.791 nan 8.290 nan 0.000 0.507 31 H N -0.507 118.684 119.070 0.201 0.000 2.705 31 H HA 0.550 5.108 4.556 0.003 0.000 0.291 31 H C 0.559 175.917 175.328 0.051 0.000 1.085 31 H CA -0.978 55.142 56.048 0.120 0.000 1.357 31 H CB 0.586 30.432 29.762 0.140 0.000 1.419 31 H HN 0.273 nan 8.280 nan 0.000 0.462 32 L N 6.023 127.027 121.223 -0.364 0.000 2.462 32 L HA 0.026 4.368 4.340 0.003 0.000 0.272 32 L C 0.011 176.698 176.870 -0.306 0.000 1.166 32 L CA 0.528 55.209 54.840 -0.265 0.000 0.880 32 L CB 0.201 42.123 42.059 -0.229 0.000 1.142 32 L HN 0.877 nan 8.230 nan 0.000 0.473 33 L N 2.964 124.146 121.223 -0.069 0.000 2.200 33 L HA 0.218 4.560 4.340 0.003 0.000 0.200 33 L C 0.778 177.650 176.870 0.003 0.000 1.072 33 L CA 0.748 55.603 54.840 0.024 0.000 0.787 33 L CB -0.086 42.030 42.059 0.094 0.000 0.957 33 L HN 0.777 nan 8.230 nan 0.000 0.459 34 T N -2.059 112.500 114.554 0.009 0.000 2.907 34 T HA 0.164 4.515 4.350 0.003 0.000 0.344 34 T C -0.254 174.416 174.700 -0.050 0.000 1.675 34 T CA -0.643 61.451 62.100 -0.011 0.000 1.076 34 T CB 1.567 70.466 68.868 0.052 0.000 1.483 34 T HN -0.038 nan 8.240 nan 0.000 0.487 35 K N 1.015 121.315 120.400 -0.166 0.000 2.314 35 K HA 0.234 4.555 4.320 0.003 0.000 0.198 35 K C 0.633 177.217 176.600 -0.026 0.000 1.045 35 K CA 0.032 56.144 56.287 -0.292 0.000 0.988 35 K CB 0.144 32.326 32.500 -0.530 0.000 0.783 35 K HN 0.492 nan 8.250 nan 0.000 0.484 36 S N 2.580 118.290 115.700 0.017 0.000 2.626 36 S HA -0.017 4.455 4.470 0.003 0.000 0.303 36 S C -1.872 172.813 174.600 0.142 0.000 1.256 36 S CA -0.720 57.524 58.200 0.074 0.000 1.069 36 S CB 0.627 63.870 63.200 0.071 0.000 0.807 36 S HN 0.099 nan 8.310 nan 0.000 0.500 37 P HA 0.006 nan 4.420 nan 0.000 0.230 37 P C 0.248 177.689 177.300 0.236 0.000 1.158 37 P CA 0.377 63.552 63.100 0.125 0.000 0.769 37 P CB 0.182 31.925 31.700 0.071 0.000 0.807 38 S N 0.310 116.128 115.700 0.198 0.000 2.455 38 S HA 0.109 4.581 4.470 0.003 0.000 0.278 38 S C 0.992 175.688 174.600 0.160 0.000 1.216 38 S CA -0.644 57.652 58.200 0.159 0.000 1.055 38 S CB -0.134 63.114 63.200 0.081 0.000 0.939 38 S HN -0.061 nan 8.310 nan 0.000 0.494 39 L N 5.819 127.091 121.223 0.080 0.000 2.376 39 L HA 0.178 4.520 4.340 0.003 0.000 0.219 39 L C 1.616 178.375 176.870 -0.185 0.000 1.133 39 L CA 1.488 56.157 54.840 -0.285 0.000 0.816 39 L CB -0.512 41.357 42.059 -0.316 0.000 0.933 39 L HN 0.603 nan 8.230 nan 0.000 0.449 40 N N 0.102 118.764 118.700 -0.064 0.000 2.331 40 N HA -0.020 4.721 4.740 0.003 0.000 0.180 40 N C 1.780 177.269 175.510 -0.034 0.000 1.019 40 N CA 1.226 54.249 53.050 -0.045 0.000 0.881 40 N CB -0.118 38.359 38.487 -0.016 0.000 0.972 40 N HN 0.531 nan 8.380 nan 0.000 0.435 41 A N 0.405 123.216 122.820 -0.014 0.000 1.930 41 A HA 0.227 4.549 4.320 0.003 0.000 0.215 41 A C 2.259 179.839 177.584 -0.005 0.000 1.176 41 A CA 1.346 53.385 52.037 0.005 0.000 0.632 41 A CB -0.573 18.448 19.000 0.035 0.000 0.819 41 A HN 0.251 nan 8.150 nan 0.000 0.445 42 A N 0.097 122.894 122.820 -0.038 0.000 1.898 42 A HA -0.133 4.189 4.320 0.003 0.000 0.216 42 A C 2.077 179.611 177.584 -0.082 0.000 1.181 42 A CA 1.850 53.846 52.037 -0.067 0.000 0.620 42 A CB -0.383 18.476 19.000 -0.235 0.000 0.819 42 A HN 0.491 nan 8.150 nan 0.000 0.442 43 K N 0.190 120.522 120.400 -0.112 0.000 2.148 43 K HA -0.108 4.214 4.320 0.003 0.000 0.204 43 K C 2.429 179.009 176.600 -0.034 0.000 1.050 43 K CA 1.481 57.724 56.287 -0.074 0.000 0.942 43 K CB -0.119 32.333 32.500 -0.080 0.000 0.724 43 K HN 0.660 nan 8.250 nan 0.000 0.446 44 S N 0.615 116.300 115.700 -0.025 0.000 2.377 44 S HA -0.075 4.397 4.470 0.003 0.000 0.223 44 S C 1.837 176.438 174.600 0.002 0.000 1.030 44 S CA 0.599 58.794 58.200 -0.009 0.000 0.970 44 S CB -0.069 63.127 63.200 -0.006 0.000 0.830 44 S HN 0.098 nan 8.310 nan 0.000 0.473 45 E N 1.459 121.663 120.200 0.008 0.000 2.058 45 E HA -0.099 4.253 4.350 0.003 0.000 0.194 45 E C 2.051 178.671 176.600 0.034 0.000 0.997 45 E CA 1.229 57.644 56.400 0.024 0.000 0.801 45 E CB -0.799 28.922 29.700 0.033 0.000 0.746 45 E HN 0.548 nan 8.360 nan 0.000 0.450 46 L N 1.615 122.855 121.223 0.027 0.000 2.012 46 L HA -0.198 4.144 4.340 0.003 0.000 0.210 46 L C 1.563 178.443 176.870 0.017 0.000 1.073 46 L CA 2.050 56.908 54.840 0.031 0.000 0.748 46 L CB -0.551 41.519 42.059 0.019 0.000 0.891 46 L HN -0.059 nan 8.230 nan 0.000 0.431 47 D N -0.307 120.097 120.400 0.007 0.000 2.123 47 D HA -0.224 4.418 4.640 0.003 0.000 0.196 47 D C 2.165 178.468 176.300 0.006 0.000 0.992 47 D CA 1.439 55.441 54.000 0.003 0.000 0.833 47 D CB -0.100 40.699 40.800 -0.001 0.000 0.954 47 D HN 0.368 nan 8.370 nan 0.000 0.455 48 K N 0.381 120.787 120.400 0.010 0.000 2.009 48 K HA -0.135 4.187 4.320 0.003 0.000 0.210 48 K C 2.021 178.630 176.600 0.015 0.000 1.049 48 K CA 1.477 57.771 56.287 0.013 0.000 0.929 48 K CB -0.143 32.367 32.500 0.016 0.000 0.714 48 K HN 0.059 nan 8.250 nan 0.000 0.440 49 A N 0.850 123.684 122.820 0.023 0.000 1.908 49 A HA -0.149 4.172 4.320 0.003 0.000 0.218 49 A C 1.961 179.541 177.584 -0.008 0.000 1.181 49 A CA 1.486 53.532 52.037 0.016 0.000 0.627 49 A CB -0.434 18.582 19.000 0.028 0.000 0.818 49 A HN 0.297 nan 8.150 nan 0.000 0.445 50 I N -1.554 119.012 120.570 -0.006 0.000 2.852 50 I HA 0.102 4.274 4.170 0.003 0.000 0.264 50 I C 1.820 177.935 176.117 -0.005 0.000 1.179 50 I CA 1.297 62.591 61.300 -0.010 0.000 1.480 50 I CB -1.397 36.599 38.000 -0.006 0.000 1.111 50 I HN 0.549 nan 8.210 nan 0.000 0.441 51 G N 2.629 111.428 108.800 -0.001 0.000 2.137 51 G HA2 -0.266 3.696 3.960 0.003 0.000 0.237 51 G HA3 -0.266 3.696 3.960 0.003 0.000 0.237 51 G C 0.314 175.213 174.900 -0.001 0.000 1.002 51 G CA 0.425 45.525 45.100 -0.000 0.000 0.702 51 G HN 0.617 nan 8.290 nan 0.000 0.515 52 R N -1.998 118.501 120.500 -0.000 0.000 2.690 52 R HA 0.502 4.844 4.340 0.003 0.000 0.269 52 R C -1.022 175.277 176.300 -0.001 0.000 1.037 52 R CA -0.896 55.204 56.100 -0.001 0.000 0.877 52 R CB 0.233 30.533 30.300 -0.001 0.000 1.255 52 R HN 0.058 nan 8.270 nan 0.000 0.467 53 N N 0.523 119.222 118.700 -0.002 0.000 2.401 53 N HA 0.096 4.838 4.740 0.003 0.000 0.255 53 N C 0.174 175.682 175.510 -0.003 0.000 1.110 53 N CA -0.006 53.042 53.050 -0.003 0.000 0.949 53 N CB 1.577 40.062 38.487 -0.003 0.000 1.110 53 N HN 0.766 nan 8.380 nan 0.000 0.490 54 T N -1.124 113.428 114.554 -0.003 0.000 3.037 54 T HA 0.046 4.398 4.350 0.003 0.000 0.252 54 T C 0.889 175.588 174.700 -0.003 0.000 1.073 54 T CA -0.254 61.845 62.100 -0.001 0.000 1.091 54 T CB -0.022 68.847 68.868 0.002 0.000 0.935 54 T HN 0.493 nan 8.240 nan 0.000 0.488 55 N N 1.447 120.143 118.700 -0.007 0.000 2.740 55 N HA -0.182 4.560 4.740 0.003 0.000 0.248 55 N C 1.032 176.535 175.510 -0.012 0.000 1.062 55 N CA 1.338 54.381 53.050 -0.011 0.000 0.704 55 N CB -1.665 36.817 38.487 -0.007 0.000 0.968 55 N HN 1.125 nan 8.380 nan 0.000 0.547 56 G N -2.642 106.149 108.800 -0.015 0.000 2.179 56 G HA2 -0.233 3.729 3.960 0.003 0.000 0.260 56 G HA3 -0.233 3.729 3.960 0.003 0.000 0.260 56 G C 0.138 175.043 174.900 0.008 0.000 0.977 56 G CA 1.103 46.194 45.100 -0.015 0.000 0.641 56 G HN 1.623 nan 8.290 nan 0.000 0.533 57 V N -0.609 119.311 119.914 0.010 0.000 2.604 57 V HA 0.904 5.026 4.120 0.003 0.000 0.305 57 V C 0.226 176.330 176.094 0.017 0.000 1.043 57 V CA -0.862 61.450 62.300 0.019 0.000 0.888 57 V CB 1.837 33.668 31.823 0.013 0.000 0.995 57 V HN 1.092 nan 8.190 nan 0.000 0.429 58 I N 1.561 122.145 120.570 0.023 0.000 3.108 58 I HA 0.924 5.095 4.170 0.003 0.000 0.312 58 I C 0.277 176.403 176.117 0.014 0.000 1.095 58 I CA -0.487 60.824 61.300 0.018 0.000 1.000 58 I CB 2.482 40.496 38.000 0.022 0.000 1.229 58 I HN 0.818 nan 8.210 nan 0.000 0.454 59 T N -0.831 113.728 114.554 0.009 0.000 2.881 59 T HA 0.305 4.657 4.350 0.003 0.000 0.278 59 T C 0.792 175.495 174.700 0.006 0.000 0.982 59 T CA -0.520 61.583 62.100 0.005 0.000 0.989 59 T CB 1.793 70.662 68.868 0.002 0.000 1.058 59 T HN 0.898 nan 8.240 nan 0.000 0.529 60 K N 0.149 120.549 120.400 0.000 0.000 2.032 60 K HA -0.196 4.126 4.320 0.003 0.000 0.209 60 K C 1.505 178.108 176.600 0.005 0.000 1.048 60 K CA 2.011 58.297 56.287 -0.002 0.000 0.927 60 K CB -0.404 32.090 32.500 -0.010 0.000 0.712 60 K HN 0.608 nan 8.250 nan 0.000 0.441 61 D N 0.640 121.042 120.400 0.004 0.000 2.149 61 D HA -0.146 4.496 4.640 0.003 0.000 0.198 61 D C 1.694 178.003 176.300 0.014 0.000 0.990 61 D CA 1.224 55.228 54.000 0.007 0.000 0.839 61 D CB -0.020 40.780 40.800 -0.000 0.000 0.948 61 D HN 0.391 nan 8.370 nan 0.000 0.460 62 E N 0.209 120.415 120.200 0.011 0.000 2.106 62 E HA -0.065 4.287 4.350 0.003 0.000 0.192 62 E C 2.088 178.698 176.600 0.016 0.000 0.984 62 E CA 0.884 57.289 56.400 0.009 0.000 0.806 62 E CB -0.023 29.679 29.700 0.003 0.000 0.750 62 E HN 0.198 nan 8.360 nan 0.000 0.458 63 A N 1.274 124.109 122.820 0.026 0.000 1.933 63 A HA -0.237 4.085 4.320 0.003 0.000 0.218 63 A C 1.910 179.554 177.584 0.100 0.000 1.175 63 A CA 1.418 53.481 52.037 0.044 0.000 0.628 63 A CB -0.336 18.680 19.000 0.027 0.000 0.814 63 A HN 0.150 nan 8.150 nan 0.000 0.444 64 E N -0.757 119.503 120.200 0.101 0.000 2.208 64 E HA -0.156 4.195 4.350 0.003 0.000 0.193 64 E C 2.023 178.738 176.600 0.192 0.000 0.988 64 E CA 1.129 57.643 56.400 0.189 0.000 0.828 64 E CB -0.030 29.734 29.700 0.106 0.000 0.763 64 E HN 0.684 nan 8.360 nan 0.000 0.478 65 K N 0.974 121.435 120.400 0.100 0.000 2.031 65 K HA -0.108 4.214 4.320 0.003 0.000 0.205 65 K C 2.064 178.705 176.600 0.068 0.000 1.049 65 K CA 0.785 57.110 56.287 0.063 0.000 0.939 65 K CB -0.025 32.488 32.500 0.023 0.000 0.717 65 K HN 0.045 nan 8.250 nan 0.000 0.438 66 L N 0.334 121.578 121.223 0.035 0.000 2.081 66 L HA -0.199 4.143 4.340 0.003 0.000 0.212 66 L C 2.485 179.469 176.870 0.190 0.000 1.080 66 L CA 1.171 55.994 54.840 -0.028 0.000 0.754 66 L CB -0.556 41.362 42.059 -0.236 0.000 0.893 66 L HN 0.237 nan 8.230 nan 0.000 0.433 67 F N 1.429 121.448 119.950 0.115 0.000 2.113 67 F HA -0.149 4.381 4.527 0.004 0.000 0.297 67 F C 2.416 178.379 175.800 0.270 0.000 1.103 67 F CA 1.335 59.480 58.000 0.242 0.000 1.248 67 F CB -0.458 38.665 39.000 0.205 0.000 0.999 67 F HN 0.096 nan 8.300 nan 0.000 0.475 68 N N 0.612 119.412 118.700 0.168 0.000 2.069 68 N HA -0.212 4.529 4.740 0.003 0.000 0.191 68 N C 1.853 177.406 175.510 0.073 0.000 1.031 68 N CA 1.667 54.766 53.050 0.082 0.000 0.852 68 N CB -0.763 37.761 38.487 0.060 0.000 1.018 68 N HN 0.474 nan 8.380 nan 0.000 0.423 69 Q N 0.446 120.294 119.800 0.081 0.000 2.045 69 Q HA -0.159 4.183 4.340 0.003 0.000 0.206 69 Q C 1.218 177.260 176.000 0.071 0.000 0.991 69 Q CA 1.577 57.419 55.803 0.065 0.000 0.851 69 Q CB -0.081 28.696 28.738 0.065 0.000 0.911 69 Q HN 0.391 nan 8.270 nan 0.000 0.418 70 D N -0.442 120.034 120.400 0.126 0.000 2.117 70 D HA -0.106 4.536 4.640 0.003 0.000 0.198 70 D C 1.993 178.348 176.300 0.092 0.000 0.982 70 D CA 0.928 54.985 54.000 0.095 0.000 0.828 70 D CB -0.148 40.744 40.800 0.152 0.000 0.967 70 D HN 0.078 nan 8.370 nan 0.000 0.464 71 V N 0.465 120.446 119.914 0.111 0.000 2.323 71 V HA -0.218 3.903 4.120 0.003 0.000 0.244 71 V C 2.733 178.810 176.094 -0.029 0.000 1.041 71 V CA 1.140 63.447 62.300 0.012 0.000 1.025 71 V CB -0.554 31.049 31.823 -0.367 0.000 0.656 71 V HN 0.266 nan 8.190 nan 0.000 0.451 72 C N 0.231 119.525 119.300 -0.010 0.000 2.425 72 C HA -0.049 4.413 4.460 0.003 0.000 0.277 72 C C 3.128 178.104 174.990 -0.022 0.000 1.280 72 C CA 0.721 59.735 59.018 -0.007 0.000 1.744 72 C CB -1.228 26.528 27.740 0.027 0.000 1.989 72 C HN 0.633 nan 8.230 nan 0.000 0.491 73 A N 0.538 123.349 122.820 -0.014 0.000 1.892 73 A HA -0.065 4.256 4.320 0.003 0.000 0.218 73 A C 2.374 179.927 177.584 -0.052 0.000 1.188 73 A CA 2.347 54.366 52.037 -0.031 0.000 0.631 73 A CB -1.027 17.956 19.000 -0.028 0.000 0.822 73 A HN 0.608 nan 8.150 nan 0.000 0.447 74 A N -0.600 122.192 122.820 -0.046 0.000 1.873 74 A HA -0.077 4.244 4.320 0.003 0.000 0.218 74 A C 2.272 179.801 177.584 -0.091 0.000 1.193 74 A CA 2.125 54.134 52.037 -0.047 0.000 0.629 74 A CB -1.118 17.902 19.000 0.032 0.000 0.826 74 A HN 0.478 nan 8.150 nan 0.000 0.447 75 V N -0.389 119.460 119.914 -0.108 0.000 2.295 75 V HA -0.258 3.864 4.120 0.003 0.000 0.246 75 V C 2.614 178.590 176.094 -0.196 0.000 1.049 75 V CA 2.320 64.503 62.300 -0.195 0.000 1.024 75 V CB -0.842 30.901 31.823 -0.134 0.000 0.648 75 V HN 0.590 nan 8.190 nan 0.000 0.447 76 R N 0.133 120.566 120.500 -0.112 0.000 2.103 76 R HA -0.170 4.172 4.340 0.003 0.000 0.242 76 R C 2.345 178.589 176.300 -0.093 0.000 1.142 76 R CA 1.844 57.892 56.100 -0.087 0.000 0.960 76 R CB -0.761 29.509 30.300 -0.049 0.000 0.858 76 R HN 0.590 nan 8.270 nan 0.000 0.439 77 G N 0.162 108.907 108.800 -0.091 0.000 2.403 77 G HA2 -0.180 3.782 3.960 0.003 0.000 0.216 77 G HA3 -0.180 3.782 3.960 0.003 0.000 0.216 77 G C 1.406 176.249 174.900 -0.095 0.000 1.154 77 G CA 0.534 45.587 45.100 -0.078 0.000 0.784 77 G HN 0.232 nan 8.290 nan 0.000 0.538 78 I N 0.487 120.971 120.570 -0.143 0.000 2.151 78 I HA -0.216 3.956 4.170 0.003 0.000 0.243 78 I C 2.683 178.696 176.117 -0.173 0.000 1.080 78 I CA 0.969 62.159 61.300 -0.184 0.000 1.339 78 I CB -0.204 37.592 38.000 -0.340 0.000 1.039 78 I HN 0.133 nan 8.210 nan 0.000 0.409 79 L N -0.090 121.015 121.223 -0.198 0.000 2.093 79 L HA -0.145 4.196 4.340 0.003 0.000 0.208 79 L C 2.436 179.273 176.870 -0.056 0.000 1.085 79 L CA 1.232 56.000 54.840 -0.119 0.000 0.755 79 L CB -0.457 41.541 42.059 -0.102 0.000 0.904 79 L HN 0.121 nan 8.230 nan 0.000 0.435 80 R N -0.169 120.298 120.500 -0.055 0.000 2.323 80 R HA -0.003 4.339 4.340 0.003 0.000 0.198 80 R C 0.632 176.917 176.300 -0.025 0.000 0.988 80 R CA -0.009 56.072 56.100 -0.033 0.000 1.041 80 R CB -0.263 30.018 30.300 -0.031 0.000 0.926 80 R HN 0.216 nan 8.270 nan 0.000 0.476 81 N N 0.617 119.300 118.700 -0.029 0.000 2.439 81 N HA 0.082 4.824 4.740 0.003 0.000 0.249 81 N C 0.624 176.133 175.510 -0.002 0.000 1.003 81 N CA 0.038 53.079 53.050 -0.016 0.000 0.942 81 N CB 1.425 39.901 38.487 -0.019 0.000 1.115 81 N HN 0.054 nan 8.380 nan 0.000 0.505 82 A N 4.571 127.392 122.820 0.002 0.000 2.023 82 A HA -0.229 4.093 4.320 0.003 0.000 0.223 82 A C 1.871 179.464 177.584 0.015 0.000 1.180 82 A CA 1.762 53.803 52.037 0.008 0.000 0.659 82 A CB -0.061 18.942 19.000 0.005 0.000 0.817 82 A HN 0.782 nan 8.150 nan 0.000 0.466 83 K N -1.333 119.076 120.400 0.016 0.000 2.244 83 K HA 0.334 4.655 4.320 0.003 0.000 0.200 83 K C 1.683 178.304 176.600 0.034 0.000 1.052 83 K CA 0.459 56.760 56.287 0.024 0.000 0.980 83 K CB -0.033 32.482 32.500 0.024 0.000 0.838 83 K HN 0.409 nan 8.250 nan 0.000 0.481 84 L N 1.298 122.540 121.223 0.031 0.000 2.179 84 L HA -0.018 4.324 4.340 0.003 0.000 0.208 84 L C 2.499 179.415 176.870 0.077 0.000 1.096 84 L CA 0.850 55.717 54.840 0.046 0.000 0.779 84 L CB -0.229 41.840 42.059 0.017 0.000 0.922 84 L HN 0.145 nan 8.230 nan 0.000 0.443 85 K N 1.014 121.447 120.400 0.055 0.000 2.002 85 K HA -0.148 4.174 4.320 0.003 0.000 0.209 85 K C -0.555 176.124 176.600 0.132 0.000 1.048 85 K CA 1.506 57.844 56.287 0.085 0.000 0.930 85 K CB -0.819 31.709 32.500 0.047 0.000 0.714 85 K HN 0.153 nan 8.250 nan 0.000 0.438 86 P HA -0.093 nan 4.420 nan 0.000 0.220 86 P C 1.576 178.927 177.300 0.086 0.000 1.148 86 P CA 0.910 64.056 63.100 0.076 0.000 0.803 86 P CB -0.038 31.690 31.700 0.047 0.000 0.782 87 V N -0.421 119.550 119.914 0.096 0.000 2.261 87 V HA -0.269 3.853 4.120 0.003 0.000 0.246 87 V C 2.591 178.774 176.094 0.148 0.000 1.047 87 V CA 1.914 64.276 62.300 0.105 0.000 1.015 87 V CB -1.738 30.138 31.823 0.088 0.000 0.642 87 V HN -0.006 nan 8.190 nan 0.000 0.446 88 Y N 1.099 121.430 120.300 0.053 0.000 2.207 88 Y HA -0.273 4.277 4.550 0.001 0.000 0.287 88 Y C 2.388 178.316 175.900 0.048 0.000 1.156 88 Y CA 2.118 60.250 58.100 0.054 0.000 1.182 88 Y CB -0.140 38.342 38.460 0.036 0.000 0.979 88 Y HN 0.292 nan 8.280 nan 0.000 0.521 89 D N -1.082 119.387 120.400 0.114 0.000 2.277 89 D HA -0.107 4.535 4.640 0.003 0.000 0.208 89 D C 2.340 178.629 176.300 -0.017 0.000 0.962 89 D CA 1.233 55.247 54.000 0.024 0.000 0.865 89 D CB -0.084 40.776 40.800 0.101 0.000 0.939 89 D HN 0.496 nan 8.370 nan 0.000 0.510 90 S N -0.234 115.477 115.700 0.018 0.000 2.414 90 S HA -0.016 4.456 4.470 0.003 0.000 0.227 90 S C 1.176 175.800 174.600 0.040 0.000 1.022 90 S CA 0.006 58.226 58.200 0.035 0.000 0.958 90 S CB -0.223 63.010 63.200 0.056 0.000 0.797 90 S HN 0.088 nan 8.310 nan 0.000 0.493 91 L N 3.555 124.781 121.223 0.005 0.000 2.439 91 L HA 0.235 4.576 4.340 0.003 0.000 0.269 91 L C 0.693 177.510 176.870 -0.089 0.000 1.179 91 L CA -0.661 54.184 54.840 0.008 0.000 0.828 91 L CB 0.310 42.365 42.059 -0.006 0.000 1.106 91 L HN 0.473 nan 8.230 nan 0.000 0.467 92 D N 1.994 122.344 120.400 -0.083 0.000 2.369 92 D HA 0.008 4.650 4.640 0.003 0.000 0.241 92 D C 0.834 177.028 176.300 -0.178 0.000 1.271 92 D CA 0.060 53.983 54.000 -0.128 0.000 0.942 92 D CB 1.038 41.751 40.800 -0.145 0.000 1.129 92 D HN 0.565 nan 8.370 nan 0.000 0.476 93 A N 0.651 123.381 122.820 -0.150 0.000 1.877 93 A HA -0.124 4.197 4.320 0.003 0.000 0.216 93 A C 2.481 179.966 177.584 -0.166 0.000 1.186 93 A CA 1.915 53.879 52.037 -0.121 0.000 0.620 93 A CB -1.010 17.965 19.000 -0.042 0.000 0.822 93 A HN 0.441 nan 8.150 nan 0.000 0.443 94 V N 0.187 119.922 119.914 -0.298 0.000 2.287 94 V HA -0.297 3.825 4.120 0.003 0.000 0.248 94 V C 2.672 178.425 176.094 -0.568 0.000 1.053 94 V CA 2.338 64.247 62.300 -0.652 0.000 1.027 94 V CB -0.881 30.365 31.823 -0.962 0.000 0.646 94 V HN 0.530 nan 8.190 nan 0.000 0.447 95 R N -0.285 119.964 120.500 -0.418 0.000 2.081 95 R HA -0.112 4.230 4.340 0.003 0.000 0.235 95 R C 2.523 178.723 176.300 -0.166 0.000 1.131 95 R CA 1.321 57.238 56.100 -0.304 0.000 0.960 95 R CB -0.429 29.748 30.300 -0.205 0.000 0.856 95 R HN 0.470 nan 8.270 nan 0.000 0.436 96 R N 0.576 120.988 120.500 -0.146 0.000 2.140 96 R HA -0.212 4.130 4.340 0.003 0.000 0.250 96 R C 2.365 178.678 176.300 0.022 0.000 1.150 96 R CA 1.781 57.829 56.100 -0.087 0.000 0.966 96 R CB -0.548 29.579 30.300 -0.288 0.000 0.869 96 R HN 0.257 nan 8.270 nan 0.000 0.445 97 A N 1.094 123.877 122.820 -0.063 0.000 1.877 97 A HA -0.137 4.184 4.320 0.003 0.000 0.216 97 A C 2.413 179.924 177.584 -0.122 0.000 1.186 97 A CA 1.726 53.741 52.037 -0.035 0.000 0.620 97 A CB -0.739 18.323 19.000 0.104 0.000 0.822 97 A HN 0.431 nan 8.150 nan 0.000 0.443 98 A N -0.645 121.983 122.820 -0.319 0.000 1.917 98 A HA -0.108 4.214 4.320 0.003 0.000 0.219 98 A C 2.162 179.533 177.584 -0.354 0.000 1.182 98 A CA 1.921 53.623 52.037 -0.559 0.000 0.633 98 A CB -0.621 17.570 19.000 -1.348 0.000 0.819 98 A HN 0.636 nan 8.150 nan 0.000 0.448 99 L N -0.093 121.069 121.223 -0.100 0.000 2.005 99 L HA -0.068 4.273 4.340 0.003 0.000 0.207 99 L C 2.290 179.216 176.870 0.092 0.000 1.072 99 L CA 1.735 56.684 54.840 0.182 0.000 0.744 99 L CB -0.541 41.715 42.059 0.328 0.000 0.895 99 L HN 0.450 nan 8.230 nan 0.000 0.433 100 I N -0.002 120.622 120.570 0.091 0.000 2.113 100 I HA -0.412 3.760 4.170 0.003 0.000 0.242 100 I C 2.450 178.600 176.117 0.055 0.000 1.064 100 I CA 1.802 63.131 61.300 0.049 0.000 1.320 100 I CB -0.798 37.213 38.000 0.018 0.000 1.028 100 I HN 0.472 nan 8.210 nan 0.000 0.406 101 N N 1.168 119.878 118.700 0.016 0.000 2.037 101 N HA -0.233 4.508 4.740 0.003 0.000 0.196 101 N C 1.935 177.515 175.510 0.117 0.000 1.034 101 N CA 2.061 55.142 53.050 0.051 0.000 0.861 101 N CB -0.179 38.325 38.487 0.027 0.000 1.039 101 N HN 0.312 nan 8.380 nan 0.000 0.427 102 M N -0.056 119.564 119.600 0.033 0.000 2.067 102 M HA -0.151 4.331 4.480 0.003 0.000 0.260 102 M C 2.299 178.571 176.300 -0.046 0.000 1.069 102 M CA 1.211 56.449 55.300 -0.104 0.000 1.117 102 M CB -0.366 32.045 32.600 -0.316 0.000 1.334 102 M HN -0.041 nan 8.290 nan 0.000 0.407 103 V N 0.151 120.061 119.914 -0.006 0.000 2.287 103 V HA -0.301 3.821 4.120 0.003 0.000 0.248 103 V C 2.153 178.290 176.094 0.072 0.000 1.053 103 V CA 2.112 64.420 62.300 0.014 0.000 1.027 103 V CB -0.848 30.975 31.823 0.001 0.000 0.646 103 V HN 0.347 nan 8.190 nan 0.000 0.447 104 F N 0.621 120.568 119.950 -0.006 0.000 2.087 104 F HA -0.327 4.201 4.527 0.002 0.000 0.299 104 F C 2.674 178.512 175.800 0.063 0.000 1.100 104 F CA 2.594 60.615 58.000 0.035 0.000 1.226 104 F CB -0.290 38.747 39.000 0.061 0.000 0.983 104 F HN 0.189 nan 8.300 nan 0.000 0.479 105 Q N -0.087 119.922 119.800 0.347 0.000 2.083 105 Q HA -0.172 4.169 4.340 0.003 0.000 0.198 105 Q C 1.839 177.930 176.000 0.152 0.000 0.969 105 Q CA 1.956 57.934 55.803 0.291 0.000 0.838 105 Q CB -0.093 28.830 28.738 0.308 0.000 0.900 105 Q HN 0.632 nan 8.270 nan 0.000 0.436 106 M N -2.708 116.941 119.600 0.082 0.000 2.300 106 M HA 0.434 4.916 4.480 0.003 0.000 0.313 106 M C 0.267 176.583 176.300 0.026 0.000 0.988 106 M CA 0.417 55.754 55.300 0.061 0.000 1.012 106 M CB 1.694 34.329 32.600 0.058 0.000 1.586 106 M HN 0.111 nan 8.290 nan 0.000 0.562 107 G N 2.718 111.517 108.800 -0.002 0.000 2.712 107 G HA2 -0.224 3.738 3.960 0.003 0.000 0.686 107 G HA3 -0.224 3.738 3.960 0.003 0.000 0.686 107 G C 0.022 174.916 174.900 -0.010 0.000 1.321 107 G CA 0.068 45.156 45.100 -0.022 0.000 0.813 107 G HN 0.718 nan 8.290 nan 0.000 0.599 108 E N -0.364 119.824 120.200 -0.021 0.000 2.204 108 E HA -0.132 4.220 4.350 0.003 0.000 0.195 108 E C 2.065 178.670 176.600 0.008 0.000 0.990 108 E CA 1.977 58.369 56.400 -0.013 0.000 0.821 108 E CB -0.251 29.432 29.700 -0.029 0.000 0.750 108 E HN 0.526 nan 8.360 nan 0.000 0.477 109 T N 0.323 114.881 114.554 0.008 0.000 2.668 109 T HA -0.060 4.292 4.350 0.003 0.000 0.262 109 T C 1.779 176.500 174.700 0.036 0.000 1.045 109 T CA 1.549 63.657 62.100 0.014 0.000 1.152 109 T CB -0.570 68.299 68.868 0.002 0.000 0.864 109 T HN 0.474 nan 8.240 nan 0.000 0.419 110 G N 0.566 109.397 108.800 0.051 0.000 2.443 110 G HA2 -0.097 3.865 3.960 0.003 0.000 0.219 110 G HA3 -0.097 3.865 3.960 0.003 0.000 0.219 110 G C 1.656 176.702 174.900 0.244 0.000 1.131 110 G CA 0.576 45.733 45.100 0.095 0.000 0.775 110 G HN 0.427 nan 8.290 nan 0.000 0.547 111 V N 1.404 121.424 119.914 0.176 0.000 2.379 111 V HA -0.070 4.052 4.120 0.003 0.000 0.245 111 V C 3.252 179.487 176.094 0.235 0.000 1.044 111 V CA 1.767 64.173 62.300 0.177 0.000 1.036 111 V CB -0.663 31.148 31.823 -0.021 0.000 0.664 111 V HN 0.427 nan 8.190 nan 0.000 0.453 112 A N 0.666 123.561 122.820 0.124 0.000 2.070 112 A HA -0.062 4.260 4.320 0.003 0.000 0.220 112 A C 2.333 179.975 177.584 0.096 0.000 1.159 112 A CA 1.600 53.692 52.037 0.092 0.000 0.656 112 A CB -0.981 18.046 19.000 0.044 0.000 0.800 112 A HN 0.542 nan 8.150 nan 0.000 0.453 113 G N -0.917 107.936 108.800 0.089 0.000 2.470 113 G HA2 -0.049 3.913 3.960 0.003 0.000 0.220 113 G HA3 -0.049 3.913 3.960 0.003 0.000 0.220 113 G C 0.428 175.279 174.900 -0.081 0.000 1.121 113 G CA 0.177 45.261 45.100 -0.026 0.000 0.766 113 G HN 0.410 nan 8.290 nan 0.000 0.553 114 F N 2.517 122.452 119.950 -0.025 0.000 2.677 114 F HA 0.216 4.745 4.527 0.003 0.000 0.358 114 F C 1.895 177.681 175.800 -0.024 0.000 1.266 114 F CA -0.170 57.817 58.000 -0.021 0.000 1.262 114 F CB -0.645 38.333 39.000 -0.037 0.000 1.684 114 F HN -0.109 nan 8.300 nan 0.000 0.671 115 T N -0.570 114.025 114.554 0.069 0.000 2.746 115 T HA -0.199 4.152 4.350 0.003 0.000 0.267 115 T C 1.913 176.637 174.700 0.041 0.000 1.039 115 T CA 1.582 63.708 62.100 0.044 0.000 1.142 115 T CB -0.024 68.848 68.868 0.007 0.000 0.866 115 T HN 0.348 nan 8.240 nan 0.000 0.444 116 N N 0.645 119.371 118.700 0.044 0.000 2.305 116 N HA 0.091 4.832 4.740 0.003 0.000 0.179 116 N C 2.230 177.756 175.510 0.027 0.000 1.019 116 N CA 0.700 53.765 53.050 0.026 0.000 0.869 116 N CB -0.420 38.079 38.487 0.020 0.000 1.000 116 N HN 0.234 nan 8.380 nan 0.000 0.431 117 S N 1.468 117.209 115.700 0.069 0.000 2.368 117 S HA 0.023 4.494 4.470 0.003 0.000 0.225 117 S C 2.098 176.674 174.600 -0.040 0.000 1.030 117 S CA 0.662 58.880 58.200 0.030 0.000 0.999 117 S CB -0.336 62.918 63.200 0.089 0.000 0.844 117 S HN 0.230 nan 8.310 nan 0.000 0.459 118 L N 1.087 122.308 121.223 -0.003 0.000 2.127 118 L HA -0.151 4.191 4.340 0.003 0.000 0.211 118 L C 2.698 179.549 176.870 -0.031 0.000 1.089 118 L CA 1.441 56.264 54.840 -0.028 0.000 0.757 118 L CB -0.435 41.639 42.059 0.024 0.000 0.899 118 L HN 0.293 nan 8.230 nan 0.000 0.434 119 R N 0.364 120.850 120.500 -0.023 0.000 2.075 119 R HA -0.098 4.244 4.340 0.003 0.000 0.226 119 R C 2.341 178.597 176.300 -0.074 0.000 1.114 119 R CA 1.025 57.102 56.100 -0.038 0.000 0.972 119 R CB -0.152 30.131 30.300 -0.027 0.000 0.869 119 R HN 0.198 nan 8.270 nan 0.000 0.437 120 M N 0.769 120.322 119.600 -0.079 0.000 2.106 120 M HA -0.205 4.277 4.480 0.003 0.000 0.259 120 M C 2.194 178.378 176.300 -0.194 0.000 1.068 120 M CA 1.753 56.979 55.300 -0.124 0.000 1.100 120 M CB -0.335 32.213 32.600 -0.088 0.000 1.351 120 M HN 0.193 nan 8.290 nan 0.000 0.404 121 L N -0.477 120.666 121.223 -0.132 0.000 2.017 121 L HA -0.254 4.088 4.340 0.003 0.000 0.208 121 L C 2.675 179.492 176.870 -0.088 0.000 1.073 121 L CA 1.540 56.345 54.840 -0.058 0.000 0.745 121 L CB -0.728 41.302 42.059 -0.048 0.000 0.894 121 L HN 0.392 nan 8.230 nan 0.000 0.432 122 Q N -0.120 119.639 119.800 -0.068 0.000 2.170 122 Q HA -0.240 4.102 4.340 0.003 0.000 0.203 122 Q C 1.958 177.888 176.000 -0.117 0.000 0.976 122 Q CA 1.449 57.223 55.803 -0.049 0.000 0.858 122 Q CB 0.118 28.841 28.738 -0.024 0.000 0.907 122 Q HN 0.534 nan 8.270 nan 0.000 0.433 123 Q N -0.341 119.347 119.800 -0.186 0.000 2.403 123 Q HA 0.034 4.376 4.340 0.003 0.000 0.203 123 Q C -0.458 175.309 176.000 -0.388 0.000 0.932 123 Q CA 0.125 55.797 55.803 -0.220 0.000 0.945 123 Q CB 0.538 29.169 28.738 -0.177 0.000 1.045 123 Q HN 0.183 nan 8.270 nan 0.000 0.511 124 K N 0.162 120.164 120.400 -0.664 0.000 3.129 124 K HA -0.197 4.125 4.320 0.003 0.000 0.273 124 K C -0.693 175.017 176.600 -1.483 0.000 1.123 124 K CA 0.632 56.053 56.287 -1.444 0.000 0.800 124 K CB -1.427 30.627 32.500 -0.743 0.000 1.238 124 K HN 0.280 nan 8.250 nan 0.000 0.492 125 R N 0.262 120.231 120.500 -0.884 0.000 3.570 125 R HA 0.116 4.457 4.340 0.003 0.000 0.233 125 R C 0.775 176.892 176.300 -0.306 0.000 1.492 125 R CA -0.324 55.473 56.100 -0.505 0.000 1.504 125 R CB -0.296 29.844 30.300 -0.267 0.000 1.314 125 R HN 0.276 nan 8.270 nan 0.000 0.687 126 W N 0.564 121.861 121.300 -0.005 0.000 2.338 126 W HA -0.182 4.480 4.660 0.003 0.000 0.304 126 W C 1.269 177.797 176.519 0.015 0.000 1.212 126 W CA 0.359 57.709 57.345 0.009 0.000 1.264 126 W CB 0.012 29.486 29.460 0.025 0.000 1.142 126 W HN 0.368 nan 8.180 nan 0.000 0.512 127 D N 0.216 120.737 120.400 0.201 0.000 2.123 127 D HA -0.130 4.512 4.640 0.003 0.000 0.200 127 D C 1.853 178.197 176.300 0.075 0.000 0.976 127 D CA 1.327 55.403 54.000 0.127 0.000 0.831 127 D CB -0.477 40.375 40.800 0.087 0.000 0.974 127 D HN 0.300 nan 8.370 nan 0.000 0.469 128 E N 0.804 121.024 120.200 0.032 0.000 2.051 128 E HA -0.130 4.222 4.350 0.003 0.000 0.192 128 E C 2.131 178.745 176.600 0.024 0.000 0.991 128 E CA 0.988 57.395 56.400 0.010 0.000 0.799 128 E CB -0.061 29.624 29.700 -0.026 0.000 0.748 128 E HN 0.160 nan 8.360 nan 0.000 0.449 129 A N 1.688 124.524 122.820 0.027 0.000 1.892 129 A HA -0.217 4.104 4.320 0.003 0.000 0.218 129 A C 2.425 180.051 177.584 0.071 0.000 1.188 129 A CA 1.989 54.042 52.037 0.026 0.000 0.631 129 A CB -0.818 18.185 19.000 0.004 0.000 0.822 129 A HN 0.311 nan 8.150 nan 0.000 0.447 130 A N -0.608 122.283 122.820 0.118 0.000 1.865 130 A HA -0.052 4.270 4.320 0.003 0.000 0.217 130 A C 2.266 179.900 177.584 0.084 0.000 1.191 130 A CA 2.020 54.141 52.037 0.139 0.000 0.623 130 A CB -1.111 17.980 19.000 0.151 0.000 0.826 130 A HN 0.462 nan 8.150 nan 0.000 0.444 131 V N 0.827 120.771 119.914 0.051 0.000 2.255 131 V HA -0.302 3.819 4.120 0.003 0.000 0.247 131 V C 2.440 178.545 176.094 0.018 0.000 1.051 131 V CA 2.273 64.580 62.300 0.013 0.000 1.018 131 V CB -1.027 30.803 31.823 0.012 0.000 0.641 131 V HN 0.705 nan 8.190 nan 0.000 0.445 132 N N -0.050 118.677 118.700 0.044 0.000 2.058 132 N HA -0.142 4.599 4.740 0.003 0.000 0.191 132 N C 1.969 177.550 175.510 0.119 0.000 1.037 132 N CA 1.505 54.593 53.050 0.063 0.000 0.848 132 N CB -0.106 38.418 38.487 0.061 0.000 1.021 132 N HN 0.371 nan 8.380 nan 0.000 0.422 133 L N 1.133 122.455 121.223 0.165 0.000 2.051 133 L HA -0.241 4.101 4.340 0.003 0.000 0.214 133 L C 2.562 179.570 176.870 0.230 0.000 1.076 133 L CA 1.508 56.526 54.840 0.297 0.000 0.758 133 L CB -0.576 41.691 42.059 0.346 0.000 0.890 133 L HN 0.228 nan 8.230 nan 0.000 0.433 134 A N -0.276 122.546 122.820 0.003 0.000 2.076 134 A HA -0.218 4.104 4.320 0.003 0.000 0.220 134 A C 2.145 179.529 177.584 -0.333 0.000 1.160 134 A CA 1.624 53.413 52.037 -0.413 0.000 0.653 134 A CB -0.382 18.346 19.000 -0.453 0.000 0.801 134 A HN 0.424 nan 8.150 nan 0.000 0.455 135 K N 0.807 121.167 120.400 -0.066 0.000 2.487 135 K HA 0.043 4.365 4.320 0.003 0.000 0.192 135 K C 0.450 177.105 176.600 0.093 0.000 1.027 135 K CA 0.455 56.738 56.287 -0.007 0.000 1.054 135 K CB 0.046 32.554 32.500 0.014 0.000 0.824 135 K HN 0.614 nan 8.250 nan 0.000 0.510 136 S N 0.353 116.178 115.700 0.210 0.000 2.601 136 S HA 0.186 4.658 4.470 0.003 0.000 0.271 136 S C 0.972 175.742 174.600 0.284 0.000 1.305 136 S CA -0.870 57.513 58.200 0.304 0.000 1.022 136 S CB 2.149 65.712 63.200 0.605 0.000 0.940 136 S HN 0.200 nan 8.310 nan 0.000 0.525 137 R N 0.208 120.844 120.500 0.227 0.000 2.103 137 R HA -0.190 4.152 4.340 0.003 0.000 0.242 137 R C 2.005 178.490 176.300 0.307 0.000 1.142 137 R CA 2.090 58.319 56.100 0.214 0.000 0.960 137 R CB -0.561 29.830 30.300 0.152 0.000 0.858 137 R HN 0.880 nan 8.270 nan 0.000 0.439 138 W N 0.653 122.090 121.300 0.229 0.000 2.290 138 W HA -0.344 4.318 4.660 0.003 0.000 0.323 138 W C 1.867 178.515 176.519 0.215 0.000 1.260 138 W CA 2.068 59.564 57.345 0.252 0.000 1.266 138 W CB -1.187 28.508 29.460 0.392 0.000 1.149 138 W HN 0.239 nan 8.180 nan 0.000 0.482 139 Y N 1.578 121.766 120.300 -0.187 0.000 2.097 139 Y HA -0.343 4.208 4.550 0.003 0.000 0.282 139 Y C 2.820 178.596 175.900 -0.207 0.000 1.152 139 Y CA 2.717 60.566 58.100 -0.418 0.000 1.136 139 Y CB -1.209 37.122 38.460 -0.215 0.000 0.975 139 Y HN 0.157 nan 8.280 nan 0.000 0.498 140 N N -0.022 118.796 118.700 0.196 0.000 2.272 140 N HA -0.236 4.505 4.740 0.003 0.000 0.185 140 N C 1.497 177.014 175.510 0.012 0.000 1.014 140 N CA 1.683 54.807 53.050 0.124 0.000 0.870 140 N CB -0.082 38.489 38.487 0.142 0.000 0.975 140 N HN 0.633 nan 8.380 nan 0.000 0.433 141 Q N -0.846 118.954 119.800 0.000 0.000 2.123 141 Q HA 0.007 4.348 4.340 0.003 0.000 0.196 141 Q C 0.258 176.212 176.000 -0.077 0.000 0.958 141 Q CA 1.188 56.989 55.803 -0.003 0.000 0.841 141 Q CB 0.415 29.201 28.738 0.079 0.000 0.915 141 Q HN 0.336 nan 8.270 nan 0.000 0.455 142 T N -1.818 112.619 114.554 -0.194 0.000 3.226 142 T HA 0.261 4.613 4.350 0.003 0.000 0.378 142 T C -2.449 171.971 174.700 -0.468 0.000 1.380 142 T CA -1.681 60.281 62.100 -0.230 0.000 1.396 142 T CB 1.301 70.092 68.868 -0.129 0.000 1.044 142 T HN -0.080 nan 8.240 nan 0.000 0.586 143 P HA -0.060 nan 4.420 nan 0.000 0.219 143 P C 1.041 177.934 177.300 -0.678 0.000 1.150 143 P CA 0.803 63.351 63.100 -0.920 0.000 0.814 143 P CB 0.177 31.500 31.700 -0.628 0.000 0.787 144 N N 0.146 118.628 118.700 -0.364 0.000 2.058 144 N HA -0.159 4.583 4.740 0.003 0.000 0.191 144 N C 2.172 177.551 175.510 -0.218 0.000 1.037 144 N CA 0.931 53.840 53.050 -0.234 0.000 0.848 144 N CB -0.373 38.024 38.487 -0.151 0.000 1.021 144 N HN 0.087 nan 8.380 nan 0.000 0.422 145 R N 1.055 121.440 120.500 -0.192 0.000 2.062 145 R HA 0.002 4.343 4.340 0.003 0.000 0.229 145 R C 2.197 178.432 176.300 -0.108 0.000 1.128 145 R CA 1.234 57.282 56.100 -0.086 0.000 0.960 145 R CB -0.229 30.080 30.300 0.015 0.000 0.855 145 R HN 0.163 nan 8.270 nan 0.000 0.432 146 A N 1.709 124.287 122.820 -0.404 0.000 1.865 146 A HA -0.239 4.083 4.320 0.003 0.000 0.217 146 A C 2.145 179.595 177.584 -0.223 0.000 1.191 146 A CA 1.832 53.454 52.037 -0.693 0.000 0.623 146 A CB -0.686 17.409 19.000 -1.508 0.000 0.826 146 A HN 0.437 nan 8.150 nan 0.000 0.444 147 K N -0.574 119.707 120.400 -0.199 0.000 2.113 147 K HA -0.190 4.132 4.320 0.003 0.000 0.208 147 K C 2.292 178.912 176.600 0.033 0.000 1.047 147 K CA 1.547 57.873 56.287 0.065 0.000 0.928 147 K CB -0.166 32.361 32.500 0.046 0.000 0.716 147 K HN 0.473 nan 8.250 nan 0.000 0.446 148 R N -0.076 120.396 120.500 -0.046 0.000 2.073 148 R HA -0.067 4.275 4.340 0.003 0.000 0.229 148 R C 2.334 178.701 176.300 0.113 0.000 1.120 148 R CA 1.197 57.247 56.100 -0.082 0.000 0.967 148 R CB -0.247 29.852 30.300 -0.335 0.000 0.862 148 R HN 0.050 nan 8.270 nan 0.000 0.436 149 V N 1.618 121.649 119.914 0.194 0.000 2.295 149 V HA -0.244 3.878 4.120 0.003 0.000 0.246 149 V C 2.295 178.504 176.094 0.192 0.000 1.049 149 V CA 1.760 64.194 62.300 0.223 0.000 1.024 149 V CB -0.367 31.711 31.823 0.424 0.000 0.648 149 V HN 0.263 nan 8.190 nan 0.000 0.447 150 I N -0.023 120.749 120.570 0.336 0.000 2.208 150 I HA -0.260 3.912 4.170 0.003 0.000 0.245 150 I C 2.513 178.776 176.117 0.243 0.000 1.097 150 I CA 1.872 63.408 61.300 0.393 0.000 1.363 150 I CB -0.746 37.458 38.000 0.339 0.000 1.051 150 I HN 0.319 nan 8.210 nan 0.000 0.413 151 T N 0.160 114.800 114.554 0.142 0.000 2.759 151 T HA -0.167 4.185 4.350 0.003 0.000 0.269 151 T C 1.881 176.596 174.700 0.026 0.000 1.042 151 T CA 2.031 64.177 62.100 0.077 0.000 1.140 151 T CB -0.348 68.546 68.868 0.044 0.000 0.864 151 T HN 0.427 nan 8.240 nan 0.000 0.455 152 T N 1.653 116.206 114.554 -0.001 0.000 2.737 152 T HA -0.005 4.347 4.350 0.003 0.000 0.265 152 T C 1.592 176.160 174.700 -0.221 0.000 1.038 152 T CA 0.869 62.873 62.100 -0.159 0.000 1.144 152 T CB -0.513 68.231 68.868 -0.205 0.000 0.866 152 T HN 0.229 nan 8.240 nan 0.000 0.434 153 F N 1.568 121.463 119.950 -0.091 0.000 2.095 153 F HA -0.020 4.509 4.527 0.003 0.000 0.298 153 F C 2.611 178.307 175.800 -0.173 0.000 1.104 153 F CA 0.875 58.804 58.000 -0.118 0.000 1.232 153 F CB -0.553 38.479 39.000 0.053 0.000 0.987 153 F HN 0.008 nan 8.300 nan 0.000 0.475 154 R N -0.016 120.579 120.500 0.158 0.000 2.070 154 R HA -0.156 4.185 4.340 0.003 0.000 0.233 154 R C 2.236 178.492 176.300 -0.073 0.000 1.137 154 R CA 2.258 58.429 56.100 0.119 0.000 0.945 154 R CB -0.513 29.870 30.300 0.140 0.000 0.845 154 R HN 0.415 nan 8.270 nan 0.000 0.430 155 T N -3.858 110.623 114.554 -0.122 0.000 3.044 155 T HA 0.168 4.520 4.350 0.003 0.000 0.255 155 T C 1.369 175.893 174.700 -0.292 0.000 1.073 155 T CA 0.561 62.565 62.100 -0.160 0.000 1.125 155 T CB 0.271 69.084 68.868 -0.092 0.000 0.908 155 T HN 0.457 nan 8.240 nan 0.000 0.480 156 G N 1.993 110.558 108.800 -0.392 0.000 2.203 156 G HA2 -0.229 3.733 3.960 0.003 0.000 0.263 156 G HA3 -0.229 3.733 3.960 0.003 0.000 0.263 156 G C 0.227 174.875 174.900 -0.421 0.000 1.012 156 G CA 0.815 45.642 45.100 -0.456 0.000 0.749 156 G HN 1.243 nan 8.290 nan 0.000 0.512 157 T N -4.354 109.993 114.554 -0.344 0.000 2.930 157 T HA 0.562 4.913 4.350 0.003 0.000 0.290 157 T C 0.534 175.072 174.700 -0.269 0.000 1.052 157 T CA -0.620 61.307 62.100 -0.288 0.000 1.017 157 T CB 1.324 70.133 68.868 -0.099 0.000 1.137 157 T HN 0.303 nan 8.240 nan 0.000 0.511 158 W N 0.545 121.850 121.300 0.007 0.000 3.447 158 W HA 0.213 4.874 4.660 0.001 0.000 0.348 158 W C 0.883 177.468 176.519 0.111 0.000 1.220 158 W CA -0.682 56.704 57.345 0.068 0.000 1.809 158 W CB -0.139 29.340 29.460 0.032 0.000 1.040 158 W HN 0.742 nan 8.180 nan 0.000 0.735 159 D N 0.971 121.501 120.400 0.216 0.000 2.158 159 D HA -0.214 4.428 4.640 0.003 0.000 0.197 159 D C 2.188 178.543 176.300 0.091 0.000 0.995 159 D CA 1.704 55.781 54.000 0.128 0.000 0.846 159 D CB -0.467 40.368 40.800 0.059 0.000 0.941 159 D HN 0.216 nan 8.370 nan 0.000 0.456 160 A N -0.819 122.047 122.820 0.077 0.000 2.235 160 A HA -0.076 4.246 4.320 0.003 0.000 0.208 160 A C 1.015 178.402 177.584 -0.328 0.000 1.172 160 A CA 0.528 52.495 52.037 -0.116 0.000 0.786 160 A CB -0.424 18.480 19.000 -0.159 0.000 0.804 160 A HN 0.266 nan 8.150 nan 0.000 0.479 161 Y N -1.257 119.098 120.300 0.092 0.000 2.445 161 Y HA 0.216 4.768 4.550 0.004 0.000 0.247 161 Y C 2.021 177.940 175.900 0.032 0.000 1.129 161 Y CA -0.106 58.031 58.100 0.062 0.000 1.251 161 Y CB 0.345 38.852 38.460 0.077 0.000 1.176 161 Y HN 0.132 nan 8.280 nan 0.000 0.522 162 K N 0.699 121.177 120.400 0.130 0.000 2.001 162 K HA -0.009 4.312 4.320 0.003 0.000 0.208 162 K C -0.223 176.401 176.600 0.040 0.000 1.048 162 K CA 1.222 57.559 56.287 0.085 0.000 0.932 162 K CB 0.066 32.612 32.500 0.077 0.000 0.715 162 K HN 0.165 nan 8.250 nan 0.000 0.437 163 N N 0.668 119.378 118.700 0.017 0.000 2.621 163 N HA 0.171 4.913 4.740 0.003 0.000 0.271 163 N C -0.652 174.845 175.510 -0.021 0.000 1.181 163 N CA -0.199 52.850 53.050 -0.001 0.000 0.805 163 N CB 1.322 39.808 38.487 -0.001 0.000 1.351 163 N HN 0.030 nan 8.380 nan 0.000 0.539 164 L N 0.000 121.202 121.223 -0.034 0.000 2.949 164 L HA 0.000 4.342 4.340 0.003 0.000 0.249 164 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 164 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502