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 2ou8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFXNSLRM 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 0.000 175.792 176.300 -0.846 0.000 1.140 1 M CA 0.000 54.817 55.300 -0.805 0.000 0.988 1 M CB 0.000 31.799 32.600 -1.335 0.000 1.302 2 N N 1.577 119.846 118.700 -0.718 0.000 3.106 2 N HA 0.441 5.181 4.740 -0.000 0.000 0.253 2 N C -0.202 175.155 175.510 -0.254 0.000 1.506 2 N CA -0.729 52.117 53.050 -0.340 0.000 0.876 2 N CB 0.316 38.758 38.487 -0.076 0.000 1.452 2 N HN 0.615 nan 8.380 nan 0.000 0.542 3 I N -0.317 120.207 120.570 -0.078 0.000 2.264 3 I HA -0.025 4.145 4.170 -0.000 0.000 0.248 3 I C 1.069 177.034 176.117 -0.255 0.000 1.111 3 I CA 1.426 62.625 61.300 -0.168 0.000 1.382 3 I CB -0.553 37.297 38.000 -0.250 0.000 1.060 3 I HN 0.615 nan 8.210 nan 0.000 0.418 4 F N 0.851 120.724 119.950 -0.128 0.000 2.113 4 F HA -0.138 4.388 4.527 -0.000 0.000 0.297 4 F C 2.494 178.333 175.800 0.066 0.000 1.103 4 F CA 1.717 59.688 58.000 -0.049 0.000 1.248 4 F CB -0.645 38.302 39.000 -0.088 0.000 0.999 4 F HN 0.092 nan 8.300 nan 0.000 0.475 5 E N -0.103 120.161 120.200 0.108 0.000 2.110 5 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 5 E C 2.186 178.729 176.600 -0.094 0.000 0.988 5 E CA 1.251 57.643 56.400 -0.014 0.000 0.804 5 E CB -0.263 29.358 29.700 -0.131 0.000 0.745 5 E HN 0.430 nan 8.360 nan 0.000 0.458 6 M N 0.690 120.158 119.600 -0.219 0.000 2.067 6 M HA -0.178 4.302 4.480 -0.000 0.000 0.260 6 M C 2.097 178.318 176.300 -0.133 0.000 1.069 6 M CA 1.556 56.651 55.300 -0.341 0.000 1.117 6 M CB -0.012 32.326 32.600 -0.436 0.000 1.334 6 M HN 0.123 nan 8.290 nan 0.000 0.407 7 L N -0.095 121.076 121.223 -0.087 0.000 2.201 7 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 7 L C 2.614 179.442 176.870 -0.070 0.000 1.105 7 L CA 0.997 55.786 54.840 -0.085 0.000 0.775 7 L CB -0.577 41.361 42.059 -0.202 0.000 0.913 7 L HN 0.358 nan 8.230 nan 0.000 0.440 8 R N 0.846 121.333 120.500 -0.021 0.000 2.096 8 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 8 R C 2.002 178.277 176.300 -0.042 0.000 1.127 8 R CA 1.558 57.594 56.100 -0.107 0.000 0.968 8 R CB -0.447 29.833 30.300 -0.033 0.000 0.861 8 R HN 0.273 nan 8.270 nan 0.000 0.440 9 I N 0.435 121.018 120.570 0.022 0.000 2.252 9 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 9 I C 1.368 177.540 176.117 0.092 0.000 1.102 9 I CA 1.471 62.817 61.300 0.077 0.000 1.385 9 I CB -0.257 37.850 38.000 0.180 0.000 1.064 9 I HN 0.200 nan 8.210 nan 0.000 0.414 10 D N 0.326 120.801 120.400 0.125 0.000 2.183 10 D HA -0.115 4.525 4.640 -0.000 0.000 0.203 10 D C 2.008 178.361 176.300 0.087 0.000 0.969 10 D CA 1.026 55.105 54.000 0.133 0.000 0.842 10 D CB 0.011 40.920 40.800 0.182 0.000 0.957 10 D HN 0.338 nan 8.370 nan 0.000 0.484 11 E N -0.084 120.142 120.200 0.044 0.000 2.389 11 E HA 0.236 4.586 4.350 -0.000 0.000 0.199 11 E C 1.289 177.899 176.600 0.016 0.000 0.978 11 E CA 0.372 56.811 56.400 0.065 0.000 0.912 11 E CB 0.964 30.706 29.700 0.069 0.000 0.907 11 E HN 0.170 nan 8.360 nan 0.000 0.494 12 G N 1.708 110.486 108.800 -0.036 0.000 2.782 12 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.228 12 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.228 12 G C -0.951 173.894 174.900 -0.092 0.000 1.372 12 G CA -0.138 44.922 45.100 -0.067 0.000 0.862 12 G HN 0.173 nan 8.290 nan 0.000 0.547 13 L N -0.259 120.905 121.223 -0.098 0.000 2.439 13 L HA 0.917 5.257 4.340 -0.000 0.000 0.270 13 L C -0.125 176.691 176.870 -0.091 0.000 0.972 13 L CA -0.707 54.085 54.840 -0.081 0.000 0.836 13 L CB 1.800 43.816 42.059 -0.071 0.000 1.255 13 L HN 0.835 nan 8.230 nan 0.000 0.404 14 R N 4.848 125.311 120.500 -0.062 0.000 2.621 14 R HA 0.519 4.859 4.340 -0.000 0.000 0.284 14 R C -0.001 176.336 176.300 0.062 0.000 0.998 14 R CA -0.692 55.369 56.100 -0.065 0.000 0.895 14 R CB 1.980 32.118 30.300 -0.269 0.000 1.195 14 R HN 0.724 nan 8.270 nan 0.000 0.450 15 L N 1.814 123.064 121.223 0.047 0.000 2.607 15 L HA 0.211 4.551 4.340 -0.000 0.000 0.228 15 L C 0.130 177.049 176.870 0.081 0.000 1.123 15 L CA 0.583 55.459 54.840 0.061 0.000 0.890 15 L CB -0.097 41.981 42.059 0.031 0.000 1.103 15 L HN 0.363 nan 8.230 nan 0.000 0.468 16 K N 0.588 121.053 120.400 0.108 0.000 2.267 16 K HA 0.487 4.806 4.320 -0.000 0.000 0.246 16 K C -0.389 176.333 176.600 0.202 0.000 0.954 16 K CA -1.051 55.306 56.287 0.117 0.000 0.824 16 K CB 2.453 35.006 32.500 0.087 0.000 1.167 16 K HN -0.140 nan 8.250 nan 0.000 0.431 17 I N 2.591 123.252 120.570 0.152 0.000 2.845 17 I HA -0.132 4.038 4.170 -0.000 0.000 0.296 17 I C -0.155 176.132 176.117 0.284 0.000 1.216 17 I CA 0.500 61.899 61.300 0.165 0.000 1.438 17 I CB -0.347 37.681 38.000 0.047 0.000 1.342 17 I HN 0.586 nan 8.210 nan 0.000 0.577 18 Y N 4.496 124.899 120.300 0.172 0.000 2.677 18 Y HA 0.623 5.173 4.550 -0.000 0.000 0.334 18 Y C -1.087 174.914 175.900 0.170 0.000 1.154 18 Y CA -1.534 56.659 58.100 0.155 0.000 1.070 18 Y CB 0.950 39.465 38.460 0.092 0.000 1.294 18 Y HN 0.240 nan 8.280 nan 0.000 0.475 19 K N 2.311 122.799 120.400 0.147 0.000 2.156 19 K HA 0.188 4.508 4.320 -0.000 0.000 0.271 19 K C -0.889 175.728 176.600 0.029 0.000 0.995 19 K CA -0.743 55.510 56.287 -0.058 0.000 0.890 19 K CB 1.107 33.547 32.500 -0.100 0.000 1.073 19 K HN 0.853 nan 8.250 nan 0.000 0.454 20 D N 0.574 120.930 120.400 -0.073 0.000 2.440 20 D HA -0.062 4.578 4.640 -0.000 0.000 0.269 20 D C 1.158 177.472 176.300 0.024 0.000 1.249 20 D CA -0.234 53.801 54.000 0.058 0.000 1.055 20 D CB -0.037 40.789 40.800 0.043 0.000 1.104 20 D HN 0.557 nan 8.370 nan 0.000 0.561 21 T N -3.016 111.567 114.554 0.048 0.000 2.929 21 T HA -0.136 4.214 4.350 -0.000 0.000 0.271 21 T C 1.001 175.656 174.700 -0.074 0.000 1.085 21 T CA 0.883 62.986 62.100 0.006 0.000 1.125 21 T CB -0.259 68.630 68.868 0.035 0.000 0.874 21 T HN 0.410 nan 8.240 nan 0.000 0.494 22 E N 0.935 121.044 120.200 -0.151 0.000 2.479 22 E HA 0.253 4.603 4.350 -0.000 0.000 0.193 22 E C 1.606 177.876 176.600 -0.550 0.000 1.049 22 E CA 0.509 56.706 56.400 -0.339 0.000 0.870 22 E CB 0.049 29.489 29.700 -0.433 0.000 0.944 22 E HN 0.745 nan 8.360 nan 0.000 0.492 23 G N 1.160 109.732 108.800 -0.380 0.000 2.141 23 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.242 23 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.242 23 G C -0.092 174.558 174.900 -0.416 0.000 0.982 23 G CA -0.028 44.851 45.100 -0.368 0.000 0.662 23 G HN 0.316 nan 8.290 nan 0.000 0.527 24 Y N -0.447 119.738 120.300 -0.191 0.000 2.310 24 Y HA 0.544 5.094 4.550 0.000 0.000 0.326 24 Y C 1.010 176.758 175.900 -0.254 0.000 1.151 24 Y CA -1.369 56.595 58.100 -0.226 0.000 1.195 24 Y CB 0.777 39.165 38.460 -0.120 0.000 1.210 24 Y HN 0.171 nan 8.280 nan 0.000 0.483 25 Y N 2.106 122.449 120.300 0.071 0.000 2.721 25 Y HA 0.073 4.623 4.550 -0.000 0.000 0.329 25 Y C 0.467 176.287 175.900 -0.133 0.000 1.211 25 Y CA 0.423 58.493 58.100 -0.051 0.000 1.512 25 Y CB 0.358 38.809 38.460 -0.015 0.000 1.249 25 Y HN 0.526 nan 8.280 nan 0.000 0.549 26 T N 5.050 119.521 114.554 -0.138 0.000 2.883 26 T HA 0.658 5.008 4.350 -0.000 0.000 0.301 26 T C -1.230 173.289 174.700 -0.301 0.000 1.158 26 T CA -0.694 61.207 62.100 -0.331 0.000 1.007 26 T CB 2.055 70.521 68.868 -0.670 0.000 1.186 26 T HN 0.530 nan 8.240 nan 0.000 0.499 27 I N -0.124 120.456 120.570 0.016 0.000 3.195 27 I HA 0.624 4.794 4.170 -0.000 0.000 0.313 27 I C 0.616 176.921 176.117 0.314 0.000 1.237 27 I CA 0.337 61.778 61.300 0.234 0.000 0.963 27 I CB 1.677 39.780 38.000 0.171 0.000 1.278 27 I HN 0.904 nan 8.210 nan 0.000 0.460 28 G N 4.102 113.073 108.800 0.285 0.000 2.536 28 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 28 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 28 G C -0.102 174.896 174.900 0.163 0.000 1.152 28 G CA 0.331 45.539 45.100 0.179 0.000 0.970 28 G HN 0.745 nan 8.290 nan 0.000 0.549 29 I N 2.677 123.304 120.570 0.095 0.000 2.448 29 I HA 0.480 4.650 4.170 -0.000 0.000 0.284 29 I C 1.362 177.592 176.117 0.188 0.000 1.135 29 I CA 0.724 61.993 61.300 -0.050 0.000 1.207 29 I CB 0.239 37.886 38.000 -0.589 0.000 1.548 29 I HN 1.824 nan 8.210 nan 0.000 0.543 30 G N 2.645 111.626 108.800 0.302 0.000 2.198 30 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 30 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 30 G C 0.131 175.189 174.900 0.262 0.000 1.025 30 G CA 0.003 45.318 45.100 0.358 0.000 0.769 30 G HN 0.743 nan 8.290 nan 0.000 0.507 31 H N -0.277 118.886 119.070 0.155 0.000 2.846 31 H HA 0.531 5.087 4.556 -0.000 0.000 0.278 31 H C 0.669 175.999 175.328 0.002 0.000 1.117 31 H CA -0.872 55.215 56.048 0.065 0.000 1.406 31 H CB 0.406 30.229 29.762 0.102 0.000 1.445 31 H HN 0.315 nan 8.280 nan 0.000 0.469 32 L N 5.787 126.764 121.223 -0.411 0.000 2.513 32 L HA 0.024 4.364 4.340 -0.000 0.000 0.272 32 L C -0.027 176.672 176.870 -0.286 0.000 1.187 32 L CA 0.552 55.225 54.840 -0.277 0.000 0.895 32 L CB 0.202 42.112 42.059 -0.247 0.000 1.147 32 L HN 0.868 nan 8.230 nan 0.000 0.483 33 L N 2.916 124.091 121.223 -0.079 0.000 2.189 33 L HA 0.226 4.566 4.340 -0.000 0.000 0.199 33 L C 0.837 177.692 176.870 -0.025 0.000 1.074 33 L CA 0.841 55.684 54.840 0.004 0.000 0.783 33 L CB -0.076 42.026 42.059 0.071 0.000 0.955 33 L HN 0.793 nan 8.230 nan 0.000 0.460 34 T N -2.193 112.352 114.554 -0.015 0.000 2.827 34 T HA 0.203 4.553 4.350 -0.000 0.000 0.328 34 T C -0.426 174.206 174.700 -0.115 0.000 1.598 34 T CA -0.633 61.436 62.100 -0.052 0.000 1.043 34 T CB 1.708 70.582 68.868 0.011 0.000 1.447 34 T HN -0.079 nan 8.240 nan 0.000 0.491 35 K N 0.986 121.233 120.400 -0.254 0.000 2.426 35 K HA 0.275 4.595 4.320 -0.000 0.000 0.193 35 K C 0.793 177.349 176.600 -0.074 0.000 1.028 35 K CA 0.001 56.007 56.287 -0.469 0.000 1.047 35 K CB 0.266 32.340 32.500 -0.710 0.000 0.821 35 K HN 0.442 nan 8.250 nan 0.000 0.513 36 S N 1.387 117.090 115.700 0.006 0.000 2.549 36 S HA 0.065 4.535 4.470 -0.000 0.000 0.286 36 S C -1.835 172.868 174.600 0.173 0.000 1.314 36 S CA -1.375 56.872 58.200 0.078 0.000 1.062 36 S CB 0.661 63.900 63.200 0.065 0.000 0.865 36 S HN -0.018 nan 8.310 nan 0.000 0.498 37 P HA 0.017 nan 4.420 nan 0.000 0.228 37 P C 0.040 177.509 177.300 0.282 0.000 1.151 37 P CA 0.407 63.604 63.100 0.162 0.000 0.770 37 P CB 0.102 31.860 31.700 0.098 0.000 0.786 38 S N 0.100 115.934 115.700 0.222 0.000 2.474 38 S HA 0.141 4.611 4.470 -0.000 0.000 0.276 38 S C 1.066 175.704 174.600 0.064 0.000 1.227 38 S CA -0.668 57.621 58.200 0.148 0.000 1.050 38 S CB -0.091 63.147 63.200 0.064 0.000 0.939 38 S HN -0.125 nan 8.310 nan 0.000 0.490 39 L N 6.112 127.297 121.223 -0.064 0.000 2.201 39 L HA 0.052 4.392 4.340 -0.000 0.000 0.212 39 L C 1.521 178.222 176.870 -0.282 0.000 1.105 39 L CA 1.878 56.432 54.840 -0.477 0.000 0.775 39 L CB -0.908 40.961 42.059 -0.316 0.000 0.913 39 L HN 0.700 nan 8.230 nan 0.000 0.440 40 N N -0.480 118.147 118.700 -0.123 0.000 2.250 40 N HA -0.018 4.722 4.740 -0.000 0.000 0.181 40 N C 1.865 177.333 175.510 -0.071 0.000 1.017 40 N CA 1.173 54.173 53.050 -0.083 0.000 0.866 40 N CB -0.268 38.194 38.487 -0.041 0.000 0.985 40 N HN 0.458 nan 8.380 nan 0.000 0.429 41 A N 0.574 123.365 122.820 -0.049 0.000 1.972 41 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 41 A C 2.199 179.758 177.584 -0.041 0.000 1.169 41 A CA 1.730 53.751 52.037 -0.026 0.000 0.635 41 A CB -0.809 18.195 19.000 0.006 0.000 0.810 41 A HN 0.333 nan 8.150 nan 0.000 0.446 42 A N -0.458 122.304 122.820 -0.098 0.000 1.929 42 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 42 A C 2.094 179.618 177.584 -0.100 0.000 1.176 42 A CA 1.595 53.565 52.037 -0.112 0.000 0.628 42 A CB -0.333 18.489 19.000 -0.297 0.000 0.816 42 A HN 0.498 nan 8.150 nan 0.000 0.444 43 K N -0.425 119.900 120.400 -0.125 0.000 2.097 43 K HA -0.093 4.226 4.320 -0.000 0.000 0.205 43 K C 2.407 178.983 176.600 -0.041 0.000 1.050 43 K CA 1.261 57.501 56.287 -0.079 0.000 0.938 43 K CB -0.147 32.306 32.500 -0.080 0.000 0.718 43 K HN 0.450 nan 8.250 nan 0.000 0.442 44 S N 0.896 116.573 115.700 -0.037 0.000 2.368 44 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 44 S C 1.728 176.323 174.600 -0.008 0.000 1.029 44 S CA 1.168 59.357 58.200 -0.019 0.000 0.988 44 S CB -0.055 63.135 63.200 -0.017 0.000 0.838 44 S HN 0.211 nan 8.310 nan 0.000 0.462 45 E N 0.849 121.047 120.200 -0.004 0.000 2.110 45 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 45 E C 2.059 178.675 176.600 0.027 0.000 0.988 45 E CA 0.728 57.138 56.400 0.016 0.000 0.804 45 E CB -0.564 29.150 29.700 0.024 0.000 0.745 45 E HN 0.445 nan 8.360 nan 0.000 0.458 46 L N 1.970 123.204 121.223 0.017 0.000 2.017 46 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 46 L C 1.538 178.412 176.870 0.006 0.000 1.073 46 L CA 1.947 56.800 54.840 0.020 0.000 0.745 46 L CB -0.599 41.466 42.059 0.011 0.000 0.894 46 L HN -0.095 nan 8.230 nan 0.000 0.432 47 D N -0.361 120.039 120.400 -0.001 0.000 2.117 47 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 47 D C 2.135 178.434 176.300 -0.001 0.000 0.987 47 D CA 1.394 55.392 54.000 -0.003 0.000 0.829 47 D CB -0.091 40.706 40.800 -0.006 0.000 0.961 47 D HN 0.382 nan 8.370 nan 0.000 0.460 48 K N 0.733 121.135 120.400 0.003 0.000 2.044 48 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 48 K C 1.955 178.560 176.600 0.007 0.000 1.049 48 K CA 1.577 57.867 56.287 0.006 0.000 0.927 48 K CB -0.081 32.424 32.500 0.009 0.000 0.713 48 K HN 0.047 nan 8.250 nan 0.000 0.443 49 A N 0.695 123.520 122.820 0.010 0.000 1.930 49 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 49 A C 1.944 179.513 177.584 -0.024 0.000 1.175 49 A CA 1.177 53.212 52.037 -0.004 0.000 0.627 49 A CB -0.275 18.716 19.000 -0.015 0.000 0.815 49 A HN 0.319 nan 8.150 nan 0.000 0.443 50 I N -1.597 118.961 120.570 -0.020 0.000 3.035 50 I HA 0.122 4.292 4.170 -0.000 0.000 0.271 50 I C 1.772 177.884 176.117 -0.009 0.000 1.190 50 I CA 1.342 62.631 61.300 -0.018 0.000 1.472 50 I CB -1.370 36.622 38.000 -0.014 0.000 1.116 50 I HN 0.506 nan 8.210 nan 0.000 0.443 51 G N 2.880 111.677 108.800 -0.005 0.000 2.137 51 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.237 51 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.237 51 G C 0.320 175.218 174.900 -0.003 0.000 1.002 51 G CA 0.448 45.546 45.100 -0.003 0.000 0.702 51 G HN 0.594 nan 8.290 nan 0.000 0.515 52 R N -1.886 118.613 120.500 -0.003 0.000 2.752 52 R HA 0.570 4.910 4.340 -0.000 0.000 0.271 52 R C -0.939 175.360 176.300 -0.003 0.000 1.026 52 R CA -1.149 54.950 56.100 -0.002 0.000 0.901 52 R CB 0.423 30.722 30.300 -0.002 0.000 1.243 52 R HN -0.019 nan 8.270 nan 0.000 0.463 53 N N 1.255 119.954 118.700 -0.003 0.000 2.421 53 N HA 0.003 4.743 4.740 -0.000 0.000 0.260 53 N C 0.274 175.783 175.510 -0.003 0.000 1.173 53 N CA 0.425 53.472 53.050 -0.004 0.000 0.960 53 N CB 1.314 39.799 38.487 -0.004 0.000 1.273 53 N HN 0.723 nan 8.380 nan 0.000 0.497 54 T N -0.174 114.378 114.554 -0.003 0.000 3.044 54 T HA -0.023 4.327 4.350 -0.000 0.000 0.255 54 T C 0.917 175.616 174.700 -0.002 0.000 1.073 54 T CA 0.071 62.171 62.100 -0.001 0.000 1.125 54 T CB 0.021 68.890 68.868 0.001 0.000 0.908 54 T HN 0.490 nan 8.240 nan 0.000 0.480 55 N N 1.125 119.821 118.700 -0.007 0.000 2.735 55 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 55 N C 0.914 176.420 175.510 -0.007 0.000 1.083 55 N CA 1.427 54.472 53.050 -0.008 0.000 0.703 55 N CB -1.659 36.825 38.487 -0.004 0.000 1.005 55 N HN 1.175 nan 8.380 nan 0.000 0.550 56 G N -2.700 106.095 108.800 -0.008 0.000 2.155 56 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 56 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 56 G C -0.035 174.876 174.900 0.019 0.000 0.983 56 G CA 0.546 45.644 45.100 -0.003 0.000 0.676 56 G HN 0.841 nan 8.290 nan 0.000 0.528 57 V N 1.371 121.296 119.914 0.018 0.000 2.735 57 V HA 0.807 4.927 4.120 -0.000 0.000 0.310 57 V C 0.488 176.596 176.094 0.024 0.000 1.061 57 V CA -0.412 61.904 62.300 0.027 0.000 0.913 57 V CB 1.923 33.758 31.823 0.021 0.000 1.005 57 V HN 0.686 nan 8.190 nan 0.000 0.428 58 I N 0.699 121.287 120.570 0.031 0.000 3.108 58 I HA 0.870 5.040 4.170 -0.000 0.000 0.312 58 I C 0.240 176.370 176.117 0.023 0.000 1.095 58 I CA -0.640 60.675 61.300 0.024 0.000 1.000 58 I CB 2.458 40.474 38.000 0.027 0.000 1.229 58 I HN 0.654 nan 8.210 nan 0.000 0.454 59 T N -1.066 113.498 114.554 0.018 0.000 2.847 59 T HA 0.296 4.646 4.350 -0.000 0.000 0.279 59 T C 0.774 175.486 174.700 0.020 0.000 0.984 59 T CA -0.441 61.668 62.100 0.016 0.000 0.988 59 T CB 1.660 70.535 68.868 0.011 0.000 1.040 59 T HN 0.901 nan 8.240 nan 0.000 0.528 60 K N 0.197 120.607 120.400 0.016 0.000 2.057 60 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 60 K C 1.543 178.159 176.600 0.027 0.000 1.049 60 K CA 1.883 58.182 56.287 0.019 0.000 0.931 60 K CB -0.317 32.190 32.500 0.011 0.000 0.714 60 K HN 0.669 nan 8.250 nan 0.000 0.440 61 D N 0.558 120.970 120.400 0.021 0.000 2.178 61 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 61 D C 1.585 177.903 176.300 0.030 0.000 0.974 61 D CA 1.093 55.107 54.000 0.024 0.000 0.841 61 D CB -0.025 40.782 40.800 0.013 0.000 0.953 61 D HN 0.441 nan 8.370 nan 0.000 0.478 62 E N 0.999 121.214 120.200 0.024 0.000 2.072 62 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 62 E C 2.226 178.846 176.600 0.033 0.000 0.985 62 E CA 0.810 57.222 56.400 0.020 0.000 0.801 62 E CB -0.012 29.694 29.700 0.010 0.000 0.750 62 E HN 0.190 nan 8.360 nan 0.000 0.452 63 A N 1.338 124.185 122.820 0.045 0.000 1.902 63 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 63 A C 1.910 179.570 177.584 0.127 0.000 1.181 63 A CA 1.537 53.615 52.037 0.069 0.000 0.623 63 A CB -0.389 18.645 19.000 0.056 0.000 0.818 63 A HN 0.146 nan 8.150 nan 0.000 0.443 64 E N -0.676 119.600 120.200 0.127 0.000 2.208 64 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 64 E C 2.051 178.771 176.600 0.200 0.000 0.988 64 E CA 0.995 57.523 56.400 0.213 0.000 0.828 64 E CB -0.050 29.735 29.700 0.142 0.000 0.763 64 E HN 0.622 nan 8.360 nan 0.000 0.478 65 K N 0.914 121.381 120.400 0.112 0.000 2.057 65 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 65 K C 2.052 178.714 176.600 0.104 0.000 1.049 65 K CA 0.852 57.189 56.287 0.083 0.000 0.931 65 K CB -0.014 32.509 32.500 0.038 0.000 0.714 65 K HN 0.116 nan 8.250 nan 0.000 0.440 66 L N 0.188 121.464 121.223 0.087 0.000 2.083 66 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 66 L C 2.396 179.425 176.870 0.265 0.000 1.083 66 L CA 1.301 56.172 54.840 0.053 0.000 0.752 66 L CB -0.439 41.542 42.059 -0.131 0.000 0.899 66 L HN 0.250 nan 8.230 nan 0.000 0.433 67 F N 0.871 120.916 119.950 0.157 0.000 2.113 67 F HA -0.248 4.279 4.527 -0.000 0.000 0.297 67 F C 2.520 178.505 175.800 0.309 0.000 1.103 67 F CA 1.159 59.321 58.000 0.270 0.000 1.248 67 F CB -0.021 39.124 39.000 0.241 0.000 0.999 67 F HN 0.150 nan 8.300 nan 0.000 0.475 68 N N 0.739 119.565 118.700 0.209 0.000 2.061 68 N HA -0.246 4.494 4.740 -0.000 0.000 0.193 68 N C 1.690 177.275 175.510 0.125 0.000 1.030 68 N CA 1.845 54.984 53.050 0.148 0.000 0.856 68 N CB -0.680 37.857 38.487 0.083 0.000 1.023 68 N HN 0.531 nan 8.380 nan 0.000 0.424 69 Q N 0.310 120.186 119.800 0.126 0.000 2.084 69 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 69 Q C 1.152 177.225 176.000 0.122 0.000 0.978 69 Q CA 1.170 57.035 55.803 0.104 0.000 0.844 69 Q CB -0.038 28.753 28.738 0.088 0.000 0.898 69 Q HN 0.353 nan 8.270 nan 0.000 0.426 70 D N -0.187 120.334 120.400 0.201 0.000 2.144 70 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 70 D C 1.958 178.390 176.300 0.220 0.000 0.978 70 D CA 0.782 54.913 54.000 0.219 0.000 0.833 70 D CB -0.013 41.004 40.800 0.361 0.000 0.961 70 D HN 0.049 nan 8.370 nan 0.000 0.470 71 V N 1.188 121.190 119.914 0.147 0.000 2.358 71 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 71 V C 2.184 178.262 176.094 -0.027 0.000 1.047 71 V CA 1.587 63.862 62.300 -0.041 0.000 1.035 71 V CB -0.369 31.128 31.823 -0.544 0.000 0.658 71 V HN 0.093 nan 8.190 nan 0.000 0.452 72 D N 0.626 121.031 120.400 0.008 0.000 2.104 72 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 72 D C 2.134 178.437 176.300 0.006 0.000 0.994 72 D CA 1.834 55.843 54.000 0.016 0.000 0.830 72 D CB -0.086 40.739 40.800 0.043 0.000 0.959 72 D HN 0.377 nan 8.370 nan 0.000 0.452 73 A N 0.365 123.198 122.820 0.021 0.000 1.969 73 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 73 A C 2.346 179.922 177.584 -0.014 0.000 1.169 73 A CA 2.024 54.063 52.037 0.004 0.000 0.635 73 A CB -0.689 18.317 19.000 0.010 0.000 0.810 73 A HN 0.305 nan 8.150 nan 0.000 0.445 74 A N -0.501 122.323 122.820 0.007 0.000 1.898 74 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 74 A C 2.209 179.762 177.584 -0.051 0.000 1.181 74 A CA 1.634 53.672 52.037 0.001 0.000 0.620 74 A CB -0.882 18.171 19.000 0.087 0.000 0.819 74 A HN 0.337 nan 8.150 nan 0.000 0.442 75 V N 0.062 119.938 119.914 -0.063 0.000 2.287 75 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 75 V C 2.645 178.642 176.094 -0.161 0.000 1.053 75 V CA 2.392 64.609 62.300 -0.137 0.000 1.027 75 V CB -0.793 30.974 31.823 -0.093 0.000 0.646 75 V HN 0.533 nan 8.190 nan 0.000 0.447 76 R N -0.012 120.432 120.500 -0.093 0.000 2.148 76 R HA -0.041 4.299 4.340 -0.000 0.000 0.227 76 R C 2.419 178.667 176.300 -0.086 0.000 1.103 76 R CA 1.117 57.167 56.100 -0.083 0.000 0.983 76 R CB -0.696 29.577 30.300 -0.045 0.000 0.874 76 R HN 0.602 nan 8.270 nan 0.000 0.451 77 G N 1.197 109.951 108.800 -0.077 0.000 2.418 77 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 77 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 77 G C 1.405 176.253 174.900 -0.087 0.000 1.158 77 G CA 0.587 45.647 45.100 -0.068 0.000 0.771 77 G HN 0.152 nan 8.290 nan 0.000 0.545 78 I N 0.466 120.957 120.570 -0.132 0.000 2.163 78 I HA -0.153 4.017 4.170 -0.000 0.000 0.243 78 I C 2.581 178.596 176.117 -0.170 0.000 1.085 78 I CA 0.883 62.083 61.300 -0.168 0.000 1.347 78 I CB -0.143 37.675 38.000 -0.303 0.000 1.044 78 I HN 0.109 nan 8.210 nan 0.000 0.408 79 L N -0.003 121.096 121.223 -0.206 0.000 2.376 79 L HA -0.091 4.249 4.340 -0.000 0.000 0.219 79 L C 2.169 178.996 176.870 -0.072 0.000 1.133 79 L CA 0.842 55.595 54.840 -0.145 0.000 0.816 79 L CB -0.445 41.530 42.059 -0.141 0.000 0.933 79 L HN 0.204 nan 8.230 nan 0.000 0.449 80 R N -0.584 119.877 120.500 -0.064 0.000 2.334 80 R HA 0.109 4.449 4.340 -0.000 0.000 0.216 80 R C 0.417 176.700 176.300 -0.029 0.000 0.905 80 R CA -0.115 55.962 56.100 -0.037 0.000 1.064 80 R CB -0.088 30.192 30.300 -0.034 0.000 1.046 80 R HN 0.206 nan 8.270 nan 0.000 0.508 81 N N 0.884 119.563 118.700 -0.034 0.000 2.426 81 N HA 0.142 4.882 4.740 -0.000 0.000 0.275 81 N C 0.386 175.891 175.510 -0.008 0.000 1.019 81 N CA 0.065 53.103 53.050 -0.020 0.000 0.941 81 N CB 1.854 40.327 38.487 -0.023 0.000 1.123 81 N HN 0.003 nan 8.380 nan 0.000 0.486 82 A N 4.410 127.228 122.820 -0.002 0.000 2.014 82 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 82 A C 1.881 179.472 177.584 0.011 0.000 1.163 82 A CA 1.177 53.217 52.037 0.005 0.000 0.652 82 A CB -0.043 18.959 19.000 0.003 0.000 0.808 82 A HN 0.783 nan 8.150 nan 0.000 0.449 83 K N -0.629 119.777 120.400 0.011 0.000 2.167 83 K HA 0.176 4.496 4.320 -0.000 0.000 0.203 83 K C 1.614 178.231 176.600 0.027 0.000 1.052 83 K CA 0.789 57.087 56.287 0.018 0.000 0.956 83 K CB -0.117 32.394 32.500 0.018 0.000 0.735 83 K HN 0.430 nan 8.250 nan 0.000 0.451 84 L N 0.469 121.707 121.223 0.024 0.000 2.168 84 L HA -0.005 4.335 4.340 -0.000 0.000 0.203 84 L C 2.444 179.356 176.870 0.070 0.000 1.078 84 L CA 0.635 55.499 54.840 0.040 0.000 0.780 84 L CB -0.225 41.843 42.059 0.015 0.000 0.939 84 L HN 0.067 nan 8.230 nan 0.000 0.451 85 K N 0.710 121.136 120.400 0.042 0.000 2.044 85 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 85 K C -0.575 176.094 176.600 0.117 0.000 1.049 85 K CA 1.723 58.052 56.287 0.069 0.000 0.927 85 K CB -0.725 31.792 32.500 0.028 0.000 0.713 85 K HN 0.147 nan 8.250 nan 0.000 0.443 86 P HA -0.135 nan 4.420 nan 0.000 0.218 86 P C 1.281 178.634 177.300 0.088 0.000 1.148 86 P CA 1.011 64.155 63.100 0.072 0.000 0.822 86 P CB 0.061 31.788 31.700 0.044 0.000 0.784 87 V N -1.465 118.509 119.914 0.099 0.000 2.307 87 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 87 V C 2.340 178.523 176.094 0.148 0.000 1.045 87 V CA 1.602 63.966 62.300 0.105 0.000 1.024 87 V CB -1.552 30.327 31.823 0.094 0.000 0.651 87 V HN 0.019 nan 8.190 nan 0.000 0.449 88 Y N 1.613 121.946 120.300 0.054 0.000 2.128 88 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 88 Y C 2.394 178.327 175.900 0.054 0.000 1.154 88 Y CA 2.171 60.306 58.100 0.058 0.000 1.149 88 Y CB -0.276 38.209 38.460 0.041 0.000 0.976 88 Y HN 0.290 nan 8.280 nan 0.000 0.505 89 D N -0.820 119.700 120.400 0.200 0.000 2.218 89 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 89 D C 2.344 178.661 176.300 0.029 0.000 0.976 89 D CA 1.550 55.611 54.000 0.101 0.000 0.853 89 D CB -0.410 40.459 40.800 0.116 0.000 0.939 89 D HN 0.489 nan 8.370 nan 0.000 0.481 90 S N -0.677 115.048 115.700 0.042 0.000 2.527 90 S HA 0.028 4.498 4.470 -0.000 0.000 0.222 90 S C 0.981 175.615 174.600 0.057 0.000 0.985 90 S CA -0.144 58.083 58.200 0.045 0.000 0.921 90 S CB -0.109 63.123 63.200 0.053 0.000 0.772 90 S HN 0.085 nan 8.310 nan 0.000 0.529 91 L N 3.041 124.273 121.223 0.015 0.000 2.399 91 L HA 0.374 4.714 4.340 -0.000 0.000 0.266 91 L C 0.566 177.397 176.870 -0.064 0.000 1.114 91 L CA -0.943 53.909 54.840 0.020 0.000 0.804 91 L CB 0.540 42.594 42.059 -0.010 0.000 1.146 91 L HN 0.375 nan 8.230 nan 0.000 0.451 92 D N 1.230 121.595 120.400 -0.058 0.000 2.384 92 D HA 0.073 4.713 4.640 -0.000 0.000 0.244 92 D C 0.748 176.953 176.300 -0.157 0.000 1.251 92 D CA -0.134 53.807 54.000 -0.099 0.000 0.961 92 D CB 1.352 42.089 40.800 -0.105 0.000 1.116 92 D HN 0.567 nan 8.370 nan 0.000 0.484 93 A N 0.634 123.377 122.820 -0.128 0.000 1.902 93 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 93 A C 2.395 179.887 177.584 -0.153 0.000 1.181 93 A CA 1.443 53.414 52.037 -0.110 0.000 0.623 93 A CB -0.882 18.101 19.000 -0.028 0.000 0.818 93 A HN 0.437 nan 8.150 nan 0.000 0.443 94 V N -0.011 119.755 119.914 -0.248 0.000 2.307 94 V HA -0.253 3.866 4.120 -0.000 0.000 0.245 94 V C 2.598 178.381 176.094 -0.517 0.000 1.045 94 V CA 2.218 64.207 62.300 -0.517 0.000 1.024 94 V CB -0.824 30.551 31.823 -0.747 0.000 0.651 94 V HN 0.521 nan 8.190 nan 0.000 0.449 95 R N -0.351 119.912 120.500 -0.395 0.000 2.115 95 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 95 R C 2.513 178.674 176.300 -0.232 0.000 1.111 95 R CA 0.979 56.878 56.100 -0.336 0.000 0.976 95 R CB -0.305 29.888 30.300 -0.179 0.000 0.870 95 R HN 0.467 nan 8.270 nan 0.000 0.445 96 R N 0.415 120.785 120.500 -0.217 0.000 2.105 96 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 96 R C 2.292 178.555 176.300 -0.063 0.000 1.135 96 R CA 1.447 57.427 56.100 -0.200 0.000 0.967 96 R CB -0.330 29.714 30.300 -0.426 0.000 0.861 96 R HN 0.203 nan 8.270 nan 0.000 0.442 97 A N 1.030 123.780 122.820 -0.118 0.000 1.933 97 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 97 A C 2.335 179.831 177.584 -0.146 0.000 1.175 97 A CA 1.642 53.644 52.037 -0.059 0.000 0.628 97 A CB -0.563 18.479 19.000 0.071 0.000 0.814 97 A HN 0.405 nan 8.150 nan 0.000 0.444 98 A N -0.692 121.910 122.820 -0.364 0.000 1.933 98 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 98 A C 2.102 179.504 177.584 -0.303 0.000 1.175 98 A CA 1.650 53.358 52.037 -0.548 0.000 0.628 98 A CB -0.513 17.656 19.000 -1.385 0.000 0.814 98 A HN 0.597 nan 8.150 nan 0.000 0.444 99 L N -0.117 121.068 121.223 -0.064 0.000 2.093 99 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 99 L C 2.184 179.122 176.870 0.114 0.000 1.085 99 L CA 1.492 56.459 54.840 0.211 0.000 0.755 99 L CB -0.357 41.896 42.059 0.323 0.000 0.904 99 L HN 0.431 nan 8.230 nan 0.000 0.435 100 I N -0.402 120.227 120.570 0.099 0.000 2.226 100 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 100 I C 2.379 178.538 176.117 0.069 0.000 1.100 100 I CA 1.352 62.698 61.300 0.077 0.000 1.374 100 I CB -0.638 37.395 38.000 0.055 0.000 1.057 100 I HN 0.427 nan 8.210 nan 0.000 0.413 101 N N 1.432 120.148 118.700 0.027 0.000 2.061 101 N HA -0.220 4.520 4.740 -0.000 0.000 0.193 101 N C 1.961 177.540 175.510 0.115 0.000 1.030 101 N CA 1.888 54.974 53.050 0.060 0.000 0.856 101 N CB -0.131 38.382 38.487 0.043 0.000 1.023 101 N HN 0.291 nan 8.380 nan 0.000 0.424 102 M N -0.057 119.560 119.600 0.028 0.000 2.117 102 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 102 M C 2.221 178.477 176.300 -0.073 0.000 1.065 102 M CA 1.067 56.297 55.300 -0.118 0.000 1.114 102 M CB -0.151 32.270 32.600 -0.298 0.000 1.361 102 M HN -0.036 nan 8.290 nan 0.000 0.408 103 V N -0.238 119.675 119.914 -0.001 0.000 2.358 103 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 103 V C 2.094 178.226 176.094 0.062 0.000 1.047 103 V CA 1.705 64.008 62.300 0.005 0.000 1.035 103 V CB -0.735 31.096 31.823 0.012 0.000 0.658 103 V HN 0.363 nan 8.190 nan 0.000 0.452 104 F N 0.760 120.701 119.950 -0.015 0.000 2.126 104 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 104 F C 2.553 178.375 175.800 0.036 0.000 1.096 104 F CA 2.423 60.435 58.000 0.021 0.000 1.255 104 F CB -0.181 38.849 39.000 0.049 0.000 0.997 104 F HN 0.144 nan 8.300 nan 0.000 0.479 105 Q N -0.045 119.922 119.800 0.278 0.000 2.083 105 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 105 Q C 1.849 177.899 176.000 0.083 0.000 0.969 105 Q CA 1.912 57.844 55.803 0.216 0.000 0.838 105 Q CB -0.032 28.857 28.738 0.251 0.000 0.900 105 Q HN 0.634 nan 8.270 nan 0.000 0.436 106 M N -2.932 116.677 119.600 0.014 0.000 2.300 106 M HA 0.434 4.914 4.480 -0.000 0.000 0.313 106 M C 0.407 176.694 176.300 -0.020 0.000 0.988 106 M CA 0.347 55.648 55.300 0.001 0.000 1.012 106 M CB 1.602 34.182 32.600 -0.034 0.000 1.586 106 M HN 0.088 nan 8.290 nan 0.000 0.562 107 G N 1.776 110.551 108.800 -0.042 0.000 2.730 107 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 107 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 107 G C -0.209 174.670 174.900 -0.036 0.000 1.343 107 G CA -0.037 45.034 45.100 -0.048 0.000 0.826 107 G HN 0.545 nan 8.290 nan 0.000 0.582 108 E N -0.212 119.968 120.200 -0.034 0.000 2.051 108 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 108 E C 2.742 179.338 176.600 -0.007 0.000 0.991 108 E CA 1.882 58.268 56.400 -0.024 0.000 0.799 108 E CB -0.221 29.463 29.700 -0.026 0.000 0.748 108 E HN 0.624 nan 8.360 nan 0.000 0.449 109 T N 0.476 115.027 114.554 -0.005 0.000 2.684 109 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 109 T C 1.993 176.713 174.700 0.034 0.000 1.036 109 T CA 1.266 63.372 62.100 0.010 0.000 1.148 109 T CB -0.722 68.148 68.868 0.004 0.000 0.863 109 T HN 0.382 nan 8.240 nan 0.000 0.436 110 G N 1.113 109.934 108.800 0.035 0.000 2.446 110 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 110 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 110 G C 1.691 176.670 174.900 0.132 0.000 1.168 110 G CA 0.943 46.090 45.100 0.079 0.000 0.771 110 G HN 0.457 nan 8.290 nan 0.000 0.551 111 V N 1.401 121.333 119.914 0.031 0.000 2.548 111 V HA -0.015 4.105 4.120 -0.000 0.000 0.249 111 V C 3.215 179.369 176.094 0.100 0.000 1.055 111 V CA 1.659 63.946 62.300 -0.021 0.000 1.065 111 V CB -0.554 31.198 31.823 -0.119 0.000 0.681 111 V HN 0.462 nan 8.190 nan 0.000 0.462 112 A N 0.660 123.524 122.820 0.074 0.000 2.121 112 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 112 A C 2.222 179.865 177.584 0.098 0.000 1.154 112 A CA 1.349 53.428 52.037 0.070 0.000 0.679 112 A CB -0.772 18.249 19.000 0.036 0.000 0.795 112 A HN 0.541 nan 8.150 nan 0.000 0.458 113 G N -1.653 107.227 108.800 0.134 0.000 2.776 113 G HA2 0.229 4.189 3.960 -0.000 0.000 0.209 113 G HA3 0.229 4.189 3.960 -0.000 0.000 0.209 113 G C 0.402 175.337 174.900 0.058 0.000 1.145 113 G CA -0.059 45.089 45.100 0.081 0.000 0.791 113 G HN 0.386 nan 8.290 nan 0.000 0.530 117 S N 1.855 117.586 115.700 0.050 0.000 2.383 117 S HA 0.121 4.591 4.470 -0.000 0.000 0.227 117 S C 2.076 176.664 174.600 -0.020 0.000 1.026 117 S CA 0.704 58.928 58.200 0.040 0.000 0.981 117 S CB -0.033 63.244 63.200 0.128 0.000 0.818 117 S HN 0.206 nan 8.310 nan 0.000 0.472 118 L N 1.279 122.505 121.223 0.005 0.000 2.093 118 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 118 L C 2.780 179.632 176.870 -0.029 0.000 1.085 118 L CA 1.140 55.964 54.840 -0.027 0.000 0.755 118 L CB -0.463 41.601 42.059 0.008 0.000 0.904 118 L HN 0.282 nan 8.230 nan 0.000 0.435 119 R N 0.666 121.153 120.500 -0.022 0.000 2.096 119 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 119 R C 2.256 178.518 176.300 -0.064 0.000 1.127 119 R CA 1.456 57.535 56.100 -0.034 0.000 0.968 119 R CB -0.154 30.129 30.300 -0.027 0.000 0.861 119 R HN 0.305 nan 8.270 nan 0.000 0.440 120 M N 0.533 120.092 119.600 -0.069 0.000 2.159 120 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 120 M C 2.239 178.446 176.300 -0.155 0.000 1.063 120 M CA 1.473 56.710 55.300 -0.105 0.000 1.110 120 M CB -0.188 32.368 32.600 -0.074 0.000 1.374 120 M HN 0.191 nan 8.290 nan 0.000 0.411 121 L N -0.222 120.938 121.223 -0.105 0.000 2.056 121 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 121 L C 2.649 179.462 176.870 -0.095 0.000 1.078 121 L CA 1.370 56.176 54.840 -0.057 0.000 0.749 121 L CB -0.631 41.408 42.059 -0.034 0.000 0.901 121 L HN 0.354 nan 8.230 nan 0.000 0.433 122 Q N 0.066 119.825 119.800 -0.069 0.000 2.170 122 Q HA -0.242 4.098 4.340 -0.000 0.000 0.203 122 Q C 2.095 178.021 176.000 -0.122 0.000 0.976 122 Q CA 1.505 57.277 55.803 -0.052 0.000 0.858 122 Q CB 0.043 28.765 28.738 -0.027 0.000 0.907 122 Q HN 0.484 nan 8.270 nan 0.000 0.433 123 Q N -0.181 119.513 119.800 -0.178 0.000 2.435 123 Q HA -0.007 4.333 4.340 -0.000 0.000 0.207 123 Q C -0.283 175.492 176.000 -0.375 0.000 0.956 123 Q CA 0.503 56.178 55.803 -0.213 0.000 0.917 123 Q CB 0.394 29.027 28.738 -0.175 0.000 0.997 123 Q HN 0.247 nan 8.270 nan 0.000 0.497 124 K N 0.135 120.153 120.400 -0.637 0.000 3.192 124 K HA -0.175 4.145 4.320 -0.000 0.000 0.278 124 K C -0.836 174.960 176.600 -1.341 0.000 1.164 124 K CA 0.453 55.906 56.287 -1.390 0.000 0.816 124 K CB -1.307 30.691 32.500 -0.838 0.000 1.256 124 K HN 0.248 nan 8.250 nan 0.000 0.497 125 R N 0.265 120.298 120.500 -0.779 0.000 3.235 125 R HA 0.102 4.441 4.340 -0.000 0.000 0.232 125 R C 0.722 176.872 176.300 -0.251 0.000 1.475 125 R CA -0.272 55.562 56.100 -0.443 0.000 1.405 125 R CB -0.238 29.921 30.300 -0.235 0.000 1.266 125 R HN 0.279 nan 8.270 nan 0.000 0.650 126 W N 0.666 121.966 121.300 -0.000 0.000 2.379 126 W HA -0.117 4.543 4.660 -0.000 0.000 0.307 126 W C 1.258 177.787 176.519 0.016 0.000 1.200 126 W CA 0.259 57.612 57.345 0.013 0.000 1.297 126 W CB 0.028 29.505 29.460 0.028 0.000 1.140 126 W HN 0.377 nan 8.180 nan 0.000 0.507 127 D N 0.490 121.018 120.400 0.213 0.000 2.117 127 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 127 D C 1.739 178.085 176.300 0.077 0.000 0.987 127 D CA 1.512 55.589 54.000 0.128 0.000 0.829 127 D CB -0.373 40.480 40.800 0.087 0.000 0.961 127 D HN 0.210 nan 8.370 nan 0.000 0.460 128 E N 0.512 120.735 120.200 0.039 0.000 2.152 128 E HA -0.004 4.346 4.350 -0.000 0.000 0.192 128 E C 2.011 178.624 176.600 0.022 0.000 0.983 128 E CA 0.979 57.386 56.400 0.012 0.000 0.818 128 E CB -0.167 29.520 29.700 -0.022 0.000 0.758 128 E HN 0.213 nan 8.360 nan 0.000 0.467 129 A N 1.349 124.191 122.820 0.037 0.000 1.902 129 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 129 A C 2.401 180.028 177.584 0.071 0.000 1.181 129 A CA 1.767 53.826 52.037 0.037 0.000 0.623 129 A CB -0.872 18.152 19.000 0.040 0.000 0.818 129 A HN 0.297 nan 8.150 nan 0.000 0.443 130 A N -0.637 122.249 122.820 0.110 0.000 1.933 130 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 130 A C 2.215 179.837 177.584 0.063 0.000 1.175 130 A CA 1.795 53.905 52.037 0.123 0.000 0.628 130 A CB -0.836 18.246 19.000 0.137 0.000 0.814 130 A HN 0.389 nan 8.150 nan 0.000 0.444 131 V N 0.937 120.871 119.914 0.033 0.000 2.358 131 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 131 V C 2.476 178.564 176.094 -0.009 0.000 1.047 131 V CA 2.037 64.332 62.300 -0.010 0.000 1.035 131 V CB -0.891 30.926 31.823 -0.009 0.000 0.658 131 V HN 0.737 nan 8.190 nan 0.000 0.452 132 N N 0.255 118.970 118.700 0.024 0.000 2.188 132 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 132 N C 1.883 177.455 175.510 0.103 0.000 1.018 132 N CA 1.302 54.374 53.050 0.038 0.000 0.858 132 N CB -0.046 38.464 38.487 0.037 0.000 0.989 132 N HN 0.421 nan 8.380 nan 0.000 0.426 133 L N 0.729 122.055 121.223 0.170 0.000 2.131 133 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 133 L C 2.403 179.486 176.870 0.354 0.000 1.092 133 L CA 1.065 56.130 54.840 0.375 0.000 0.759 133 L CB -0.312 41.986 42.059 0.399 0.000 0.903 133 L HN 0.171 nan 8.230 nan 0.000 0.435 134 A N -0.443 122.396 122.820 0.031 0.000 2.167 134 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 134 A C 1.142 178.601 177.584 -0.210 0.000 1.151 134 A CA 0.497 52.310 52.037 -0.372 0.000 0.735 134 A CB -0.218 18.285 19.000 -0.827 0.000 0.802 134 A HN 0.259 nan 8.150 nan 0.000 0.467 135 K N 1.869 122.247 120.400 -0.036 0.000 2.307 135 K HA 0.288 4.608 4.320 -0.000 0.000 0.240 135 K C -0.615 176.016 176.600 0.052 0.000 1.214 135 K CA 0.246 56.530 56.287 -0.004 0.000 1.149 135 K CB -0.100 32.387 32.500 -0.021 0.000 1.668 135 K HN 0.454 nan 8.250 nan 0.000 0.314 136 S N -0.802 114.985 115.700 0.145 0.000 2.547 136 S HA 0.255 4.725 4.470 -0.000 0.000 0.270 136 S C 0.489 175.241 174.600 0.253 0.000 1.150 136 S CA -1.185 57.126 58.200 0.185 0.000 0.850 136 S CB 1.856 65.290 63.200 0.390 0.000 1.118 136 S HN 0.529 nan 8.310 nan 0.000 0.461 137 R N 0.025 120.651 120.500 0.210 0.000 2.105 137 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 137 R C 1.835 178.315 176.300 0.300 0.000 1.135 137 R CA 2.118 58.343 56.100 0.209 0.000 0.967 137 R CB -0.499 29.899 30.300 0.163 0.000 0.861 137 R HN 0.790 nan 8.270 nan 0.000 0.442 138 W N 0.721 122.155 121.300 0.223 0.000 2.302 138 W HA -0.324 4.336 4.660 -0.000 0.000 0.320 138 W C 1.888 178.537 176.519 0.217 0.000 1.241 138 W CA 2.030 59.520 57.345 0.243 0.000 1.264 138 W CB -1.006 28.673 29.460 0.366 0.000 1.154 138 W HN 0.230 nan 8.180 nan 0.000 0.483 139 Y N 1.313 121.633 120.300 0.033 0.000 2.242 139 Y HA -0.190 4.360 4.550 -0.000 0.000 0.291 139 Y C 2.153 177.975 175.900 -0.130 0.000 1.137 139 Y CA 2.648 60.599 58.100 -0.249 0.000 1.181 139 Y CB -0.873 37.530 38.460 -0.096 0.000 0.989 139 Y HN 0.019 nan 8.280 nan 0.000 0.527 140 N N -0.744 118.008 118.700 0.087 0.000 2.270 140 N HA -0.153 4.587 4.740 -0.000 0.000 0.181 140 N C 1.652 177.120 175.510 -0.070 0.000 1.016 140 N CA 1.146 54.201 53.050 0.009 0.000 0.870 140 N CB -0.015 38.530 38.487 0.097 0.000 0.979 140 N HN 0.320 nan 8.380 nan 0.000 0.431 141 Q N -0.456 119.324 119.800 -0.033 0.000 2.123 141 Q HA 0.055 4.394 4.340 -0.000 0.000 0.196 141 Q C 0.518 176.469 176.000 -0.082 0.000 0.958 141 Q CA 1.092 56.879 55.803 -0.027 0.000 0.841 141 Q CB -0.084 28.683 28.738 0.048 0.000 0.915 141 Q HN 0.410 nan 8.270 nan 0.000 0.455 142 T N -1.649 112.815 114.554 -0.151 0.000 3.401 142 T HA 0.299 4.649 4.350 -0.000 0.000 0.341 142 T C -2.265 172.211 174.700 -0.373 0.000 1.674 142 T CA -1.583 60.404 62.100 -0.189 0.000 1.600 142 T CB 1.331 70.151 68.868 -0.081 0.000 0.974 142 T HN -0.078 nan 8.240 nan 0.000 0.672 143 P HA -0.084 nan 4.420 nan 0.000 0.217 143 P C 1.088 178.112 177.300 -0.461 0.000 1.150 143 P CA 0.997 63.690 63.100 -0.679 0.000 0.832 143 P CB 0.166 31.502 31.700 -0.606 0.000 0.787 144 N N -0.437 118.095 118.700 -0.281 0.000 2.142 144 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 144 N C 2.201 177.607 175.510 -0.172 0.000 1.023 144 N CA 0.420 53.354 53.050 -0.193 0.000 0.852 144 N CB -0.238 38.169 38.487 -0.134 0.000 0.998 144 N HN 0.035 nan 8.380 nan 0.000 0.424 145 R N 1.098 121.508 120.500 -0.151 0.000 2.090 145 R HA 0.017 4.357 4.340 -0.000 0.000 0.228 145 R C 2.036 178.275 176.300 -0.102 0.000 1.110 145 R CA 1.101 57.161 56.100 -0.066 0.000 0.973 145 R CB -0.139 30.179 30.300 0.031 0.000 0.869 145 R HN 0.155 nan 8.270 nan 0.000 0.440 146 A N 1.450 124.047 122.820 -0.372 0.000 1.933 146 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 146 A C 1.980 179.429 177.584 -0.224 0.000 1.175 146 A CA 1.381 53.012 52.037 -0.678 0.000 0.628 146 A CB -0.268 17.910 19.000 -1.370 0.000 0.814 146 A HN 0.311 nan 8.150 nan 0.000 0.444 147 K N -0.583 119.727 120.400 -0.150 0.000 2.097 147 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 147 K C 2.270 178.869 176.600 -0.002 0.000 1.049 147 K CA 1.378 57.665 56.287 -0.001 0.000 0.933 147 K CB -0.178 32.306 32.500 -0.026 0.000 0.717 147 K HN 0.404 nan 8.250 nan 0.000 0.442 148 R N 0.381 120.842 120.500 -0.065 0.000 2.092 148 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 148 R C 2.298 178.645 176.300 0.079 0.000 1.119 148 R CA 1.072 57.099 56.100 -0.121 0.000 0.970 148 R CB -0.275 29.790 30.300 -0.391 0.000 0.864 148 R HN 0.012 nan 8.270 nan 0.000 0.440 149 V N 1.212 121.237 119.914 0.186 0.000 2.379 149 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 149 V C 2.236 178.475 176.094 0.242 0.000 1.044 149 V CA 1.504 63.956 62.300 0.253 0.000 1.036 149 V CB -0.314 31.779 31.823 0.451 0.000 0.664 149 V HN 0.247 nan 8.190 nan 0.000 0.453 150 I N 0.157 120.935 120.570 0.347 0.000 2.208 150 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 150 I C 2.517 178.779 176.117 0.241 0.000 1.097 150 I CA 1.873 63.407 61.300 0.389 0.000 1.363 150 I CB -0.544 37.636 38.000 0.301 0.000 1.051 150 I HN 0.305 nan 8.210 nan 0.000 0.413 151 T N -0.157 114.476 114.554 0.132 0.000 2.833 151 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 151 T C 1.847 176.555 174.700 0.015 0.000 1.054 151 T CA 1.859 63.998 62.100 0.066 0.000 1.135 151 T CB -0.262 68.622 68.868 0.027 0.000 0.869 151 T HN 0.397 nan 8.240 nan 0.000 0.466 152 T N 1.279 115.826 114.554 -0.011 0.000 2.812 152 T HA 0.056 4.406 4.350 -0.000 0.000 0.264 152 T C 1.570 176.130 174.700 -0.234 0.000 1.042 152 T CA 0.866 62.861 62.100 -0.174 0.000 1.140 152 T CB -0.460 68.269 68.868 -0.233 0.000 0.870 152 T HN 0.392 nan 8.240 nan 0.000 0.445 153 F N 1.080 120.976 119.950 -0.090 0.000 2.186 153 F HA 0.012 4.538 4.527 -0.000 0.000 0.299 153 F C 2.738 178.420 175.800 -0.197 0.000 1.090 153 F CA 0.778 58.698 58.000 -0.132 0.000 1.307 153 F CB -0.072 38.952 39.000 0.040 0.000 1.019 153 F HN -0.035 nan 8.300 nan 0.000 0.489 154 R N 0.258 120.830 120.500 0.119 0.000 2.090 154 R HA -0.127 4.213 4.340 -0.000 0.000 0.228 154 R C 2.065 178.298 176.300 -0.113 0.000 1.110 154 R CA 1.918 58.066 56.100 0.081 0.000 0.973 154 R CB -0.328 30.044 30.300 0.121 0.000 0.869 154 R HN 0.331 nan 8.270 nan 0.000 0.440 155 T N -4.376 110.083 114.554 -0.158 0.000 3.014 155 T HA 0.206 4.556 4.350 -0.000 0.000 0.250 155 T C 1.292 175.807 174.700 -0.308 0.000 1.060 155 T CA 0.455 62.443 62.100 -0.187 0.000 1.040 155 T CB 0.659 69.462 68.868 -0.109 0.000 0.971 155 T HN 0.370 nan 8.240 nan 0.000 0.497 156 G N 1.882 110.435 108.800 -0.412 0.000 2.168 156 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.257 156 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.257 156 G C 0.250 174.910 174.900 -0.399 0.000 0.997 156 G CA 0.861 45.686 45.100 -0.459 0.000 0.708 156 G HN 1.239 nan 8.290 nan 0.000 0.520 157 T N -4.682 109.660 114.554 -0.353 0.000 2.910 157 T HA 0.585 4.935 4.350 -0.000 0.000 0.287 157 T C 0.390 174.881 174.700 -0.349 0.000 1.050 157 T CA -0.501 61.417 62.100 -0.304 0.000 1.011 157 T CB 1.340 70.146 68.868 -0.104 0.000 1.195 157 T HN 0.284 nan 8.240 nan 0.000 0.540 158 W N 0.243 121.542 121.300 -0.001 0.000 3.325 158 W HA 0.263 4.923 4.660 -0.000 0.000 0.370 158 W C 0.846 177.426 176.519 0.101 0.000 1.169 158 W CA -0.561 56.818 57.345 0.058 0.000 1.874 158 W CB 0.073 29.549 29.460 0.027 0.000 1.076 158 W HN 0.709 nan 8.180 nan 0.000 0.684 159 D N 0.611 121.127 120.400 0.193 0.000 2.265 159 D HA -0.170 4.470 4.640 -0.000 0.000 0.208 159 D C 2.143 178.508 176.300 0.109 0.000 0.977 159 D CA 1.364 55.444 54.000 0.133 0.000 0.871 159 D CB -0.322 40.514 40.800 0.059 0.000 0.925 159 D HN 0.229 nan 8.370 nan 0.000 0.485 160 A N -0.591 122.292 122.820 0.106 0.000 2.119 160 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 160 A C 1.373 178.850 177.584 -0.178 0.000 1.152 160 A CA 0.566 52.563 52.037 -0.066 0.000 0.708 160 A CB -0.416 18.488 19.000 -0.161 0.000 0.805 160 A HN 0.237 nan 8.150 nan 0.000 0.460 161 Y N -0.525 119.844 120.300 0.114 0.000 2.458 161 Y HA 0.219 4.769 4.550 -0.000 0.000 0.254 161 Y C 0.988 176.919 175.900 0.053 0.000 1.120 161 Y CA -0.105 58.050 58.100 0.091 0.000 1.282 161 Y CB 0.209 38.753 38.460 0.141 0.000 1.109 161 Y HN 0.064 nan 8.280 nan 0.000 0.526 162 K N 3.152 123.659 120.400 0.177 0.000 2.530 162 K HA -0.132 4.188 4.320 -0.000 0.000 0.280 162 K C 0.121 176.753 176.600 0.054 0.000 1.004 162 K CA 0.694 57.042 56.287 0.102 0.000 1.071 162 K CB -0.137 32.416 32.500 0.088 0.000 0.876 162 K HN 0.595 nan 8.250 nan 0.000 0.487 163 N N 2.484 121.207 118.700 0.038 0.000 2.607 163 N HA -0.258 4.482 4.740 -0.000 0.000 0.285 163 N C -1.343 174.176 175.510 0.016 0.000 1.151 163 N CA 0.062 53.124 53.050 0.020 0.000 0.749 163 N CB -0.737 37.757 38.487 0.011 0.000 0.923 163 N HN 0.150 nan 8.380 nan 0.000 0.552 164 L N 0.000 121.238 121.223 0.025 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 164 L CA 0.000 54.854 54.840 0.024 0.000 0.813 164 L CB 0.000 42.088 42.059 0.048 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502