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 2a4t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA XNLAKSRWYN 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 0.000 175.764 176.300 -0.894 0.000 1.140 1 M CA 0.000 54.768 55.300 -0.887 0.000 0.988 1 M CB 0.000 31.660 32.600 -1.567 0.000 1.302 2 N N 1.812 120.051 118.700 -0.767 0.000 3.020 2 N HA 0.458 5.197 4.740 -0.002 0.000 0.248 2 N C -0.133 175.221 175.510 -0.260 0.000 1.480 2 N CA -0.688 52.154 53.050 -0.346 0.000 0.874 2 N CB 0.243 38.685 38.487 -0.075 0.000 1.433 2 N HN 0.556 nan 8.380 nan 0.000 0.530 3 I N -0.262 120.280 120.570 -0.047 0.000 2.264 3 I HA -0.023 4.146 4.170 -0.002 0.000 0.248 3 I C 1.114 177.092 176.117 -0.232 0.000 1.111 3 I CA 1.464 62.683 61.300 -0.136 0.000 1.382 3 I CB -0.485 37.401 38.000 -0.190 0.000 1.060 3 I HN 0.600 nan 8.210 nan 0.000 0.418 4 F N 0.965 120.845 119.950 -0.116 0.000 2.113 4 F HA -0.161 4.363 4.527 -0.004 0.000 0.297 4 F C 2.525 178.367 175.800 0.071 0.000 1.103 4 F CA 1.883 59.869 58.000 -0.022 0.000 1.248 4 F CB -0.731 38.239 39.000 -0.049 0.000 0.999 4 F HN 0.099 nan 8.300 nan 0.000 0.475 5 E N -0.175 120.084 120.200 0.098 0.000 2.110 5 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 5 E C 2.198 178.729 176.600 -0.115 0.000 0.988 5 E CA 1.210 57.593 56.400 -0.030 0.000 0.804 5 E CB -0.273 29.339 29.700 -0.147 0.000 0.745 5 E HN 0.436 nan 8.360 nan 0.000 0.458 6 M N 0.712 120.158 119.600 -0.257 0.000 2.059 6 M HA -0.186 4.293 4.480 -0.002 0.000 0.259 6 M C 2.171 178.377 176.300 -0.156 0.000 1.072 6 M CA 1.547 56.609 55.300 -0.397 0.000 1.117 6 M CB -0.026 32.283 32.600 -0.484 0.000 1.320 6 M HN 0.119 nan 8.290 nan 0.000 0.408 7 L N -0.214 120.946 121.223 -0.104 0.000 2.141 7 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 7 L C 2.626 179.434 176.870 -0.103 0.000 1.094 7 L CA 0.960 55.735 54.840 -0.109 0.000 0.763 7 L CB -0.595 41.331 42.059 -0.221 0.000 0.908 7 L HN 0.338 nan 8.230 nan 0.000 0.437 8 R N 0.904 121.375 120.500 -0.049 0.000 2.081 8 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 8 R C 1.986 178.243 176.300 -0.071 0.000 1.131 8 R CA 1.688 57.696 56.100 -0.153 0.000 0.960 8 R CB -0.601 29.664 30.300 -0.058 0.000 0.856 8 R HN 0.276 nan 8.270 nan 0.000 0.436 9 I N 0.471 121.043 120.570 0.004 0.000 2.202 9 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 9 I C 1.480 177.642 176.117 0.074 0.000 1.091 9 I CA 1.658 62.996 61.300 0.064 0.000 1.368 9 I CB -0.312 37.797 38.000 0.182 0.000 1.058 9 I HN 0.187 nan 8.210 nan 0.000 0.410 10 D N 0.316 120.782 120.400 0.110 0.000 2.178 10 D HA -0.126 4.513 4.640 -0.002 0.000 0.202 10 D C 2.041 178.385 176.300 0.073 0.000 0.974 10 D CA 1.049 55.120 54.000 0.119 0.000 0.841 10 D CB -0.042 40.861 40.800 0.171 0.000 0.953 10 D HN 0.342 nan 8.370 nan 0.000 0.478 11 E N -0.101 120.111 120.200 0.021 0.000 2.389 11 E HA 0.228 4.577 4.350 -0.002 0.000 0.199 11 E C 1.343 177.950 176.600 0.011 0.000 0.978 11 E CA 0.422 56.851 56.400 0.048 0.000 0.912 11 E CB 0.793 30.517 29.700 0.040 0.000 0.907 11 E HN 0.179 nan 8.360 nan 0.000 0.494 12 G N 1.638 110.408 108.800 -0.050 0.000 2.750 12 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.228 12 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.228 12 G C -0.915 173.923 174.900 -0.102 0.000 1.367 12 G CA -0.108 44.945 45.100 -0.078 0.000 0.871 12 G HN 0.186 nan 8.290 nan 0.000 0.560 13 L N -0.105 121.055 121.223 -0.105 0.000 2.482 13 L HA 0.852 5.191 4.340 -0.002 0.000 0.269 13 L C -0.182 176.636 176.870 -0.087 0.000 0.967 13 L CA -0.598 54.193 54.840 -0.081 0.000 0.851 13 L CB 1.649 43.663 42.059 -0.074 0.000 1.242 13 L HN 0.804 nan 8.230 nan 0.000 0.404 14 R N 5.405 125.874 120.500 -0.053 0.000 2.532 14 R HA 0.493 4.832 4.340 -0.002 0.000 0.297 14 R C -0.031 176.316 176.300 0.078 0.000 0.984 14 R CA -0.702 55.362 56.100 -0.058 0.000 0.884 14 R CB 1.922 32.040 30.300 -0.303 0.000 1.182 14 R HN 0.700 nan 8.270 nan 0.000 0.442 15 L N 1.257 122.514 121.223 0.057 0.000 2.592 15 L HA 0.226 4.565 4.340 -0.002 0.000 0.227 15 L C 0.623 177.548 176.870 0.091 0.000 1.127 15 L CA 0.557 55.440 54.840 0.071 0.000 0.884 15 L CB -0.013 42.069 42.059 0.038 0.000 1.065 15 L HN 0.371 nan 8.230 nan 0.000 0.457 16 K N 0.884 121.357 120.400 0.121 0.000 2.259 16 K HA 0.431 4.750 4.320 -0.002 0.000 0.249 16 K C -0.257 176.473 176.600 0.216 0.000 0.942 16 K CA -0.808 55.555 56.287 0.127 0.000 0.816 16 K CB 1.955 34.511 32.500 0.095 0.000 1.155 16 K HN -0.143 nan 8.250 nan 0.000 0.428 17 I N 5.035 125.700 120.570 0.158 0.000 2.821 17 I HA -0.107 4.062 4.170 -0.002 0.000 0.294 17 I C -0.269 176.011 176.117 0.271 0.000 1.210 17 I CA 0.596 61.992 61.300 0.161 0.000 1.430 17 I CB -0.260 37.771 38.000 0.051 0.000 1.356 17 I HN 0.554 nan 8.210 nan 0.000 0.563 18 Y N 4.581 124.982 120.300 0.169 0.000 2.638 18 Y HA 0.640 5.189 4.550 -0.000 0.000 0.339 18 Y C -1.115 174.886 175.900 0.167 0.000 1.084 18 Y CA -1.672 56.520 58.100 0.153 0.000 1.068 18 Y CB 0.903 39.417 38.460 0.091 0.000 1.294 18 Y HN 0.253 nan 8.280 nan 0.000 0.480 19 K N 2.525 123.025 120.400 0.166 0.000 2.183 19 K HA 0.195 4.514 4.320 -0.002 0.000 0.274 19 K C -0.720 175.924 176.600 0.074 0.000 1.009 19 K CA -0.775 55.489 56.287 -0.038 0.000 0.888 19 K CB 0.881 33.314 32.500 -0.112 0.000 1.078 19 K HN 0.828 nan 8.250 nan 0.000 0.459 20 D N 0.912 121.285 120.400 -0.046 0.000 2.356 20 D HA -0.092 4.547 4.640 -0.002 0.000 0.258 20 D C 1.174 177.497 176.300 0.039 0.000 1.279 20 D CA -0.097 53.954 54.000 0.085 0.000 1.016 20 D CB -0.026 40.808 40.800 0.058 0.000 1.107 20 D HN 0.554 nan 8.370 nan 0.000 0.544 21 T N -3.272 111.317 114.554 0.057 0.000 2.962 21 T HA -0.118 4.231 4.350 -0.002 0.000 0.270 21 T C 1.090 175.747 174.700 -0.071 0.000 1.088 21 T CA 0.843 62.951 62.100 0.012 0.000 1.127 21 T CB -0.222 68.673 68.868 0.044 0.000 0.883 21 T HN 0.365 nan 8.240 nan 0.000 0.493 22 E N 0.880 120.993 120.200 -0.145 0.000 2.479 22 E HA 0.250 4.599 4.350 -0.002 0.000 0.193 22 E C 1.603 177.818 176.600 -0.642 0.000 1.049 22 E CA 0.545 56.729 56.400 -0.360 0.000 0.870 22 E CB 0.113 29.583 29.700 -0.384 0.000 0.944 22 E HN 0.747 nan 8.360 nan 0.000 0.492 23 G N 1.125 109.667 108.800 -0.429 0.000 2.141 23 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.242 23 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.242 23 G C -0.307 174.332 174.900 -0.434 0.000 0.982 23 G CA -0.084 44.778 45.100 -0.396 0.000 0.662 23 G HN 0.132 nan 8.290 nan 0.000 0.527 24 Y N -0.047 120.134 120.300 -0.198 0.000 2.308 24 Y HA 0.615 5.163 4.550 -0.002 0.000 0.329 24 Y C 0.806 176.548 175.900 -0.263 0.000 1.111 24 Y CA -2.031 55.927 58.100 -0.237 0.000 1.179 24 Y CB 0.393 38.779 38.460 -0.124 0.000 1.201 24 Y HN 0.171 nan 8.280 nan 0.000 0.483 25 Y N 1.621 121.964 120.300 0.072 0.000 2.721 25 Y HA 0.221 4.770 4.550 -0.002 0.000 0.329 25 Y C 0.723 176.539 175.900 -0.141 0.000 1.211 25 Y CA 0.332 58.400 58.100 -0.053 0.000 1.512 25 Y CB 0.061 38.510 38.460 -0.017 0.000 1.249 25 Y HN 0.511 nan 8.280 nan 0.000 0.549 26 T N 4.547 119.003 114.554 -0.163 0.000 2.864 26 T HA 0.709 5.058 4.350 -0.002 0.000 0.299 26 T C -1.210 173.278 174.700 -0.353 0.000 1.166 26 T CA -0.721 61.173 62.100 -0.343 0.000 1.007 26 T CB 2.046 70.544 68.868 -0.617 0.000 1.219 26 T HN 0.526 nan 8.240 nan 0.000 0.506 27 I N -0.344 120.205 120.570 -0.035 0.000 3.093 27 I HA 0.578 4.747 4.170 -0.002 0.000 0.308 27 I C 0.586 176.890 176.117 0.311 0.000 1.303 27 I CA 0.287 61.710 61.300 0.204 0.000 0.975 27 I CB 1.669 39.767 38.000 0.164 0.000 1.286 27 I HN 0.917 nan 8.210 nan 0.000 0.459 28 G N 4.454 113.431 108.800 0.295 0.000 2.556 28 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.283 28 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.283 28 G C -0.097 174.906 174.900 0.172 0.000 1.177 28 G CA 0.306 45.521 45.100 0.191 0.000 0.978 28 G HN 0.723 nan 8.290 nan 0.000 0.554 29 I N 2.737 123.362 120.570 0.092 0.000 2.325 29 I HA 0.464 4.632 4.170 -0.002 0.000 0.285 29 I C 1.435 177.662 176.117 0.184 0.000 1.128 29 I CA 0.711 61.964 61.300 -0.077 0.000 1.261 29 I CB 0.084 37.682 38.000 -0.670 0.000 1.529 29 I HN 1.784 nan 8.210 nan 0.000 0.557 30 G N 2.813 111.802 108.800 0.315 0.000 2.198 30 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.260 30 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.260 30 G C 0.166 175.264 174.900 0.331 0.000 1.025 30 G CA 0.046 45.388 45.100 0.403 0.000 0.769 30 G HN 0.768 nan 8.290 nan 0.000 0.507 31 H N -0.298 118.889 119.070 0.194 0.000 3.004 31 H HA 0.501 5.056 4.556 -0.002 0.000 0.267 31 H C 0.701 176.034 175.328 0.009 0.000 1.165 31 H CA -0.811 55.291 56.048 0.089 0.000 1.450 31 H CB 0.314 30.142 29.762 0.110 0.000 1.488 31 H HN 0.352 nan 8.280 nan 0.000 0.478 32 L N 5.748 126.710 121.223 -0.436 0.000 2.462 32 L HA 0.051 4.390 4.340 -0.002 0.000 0.272 32 L C -0.088 176.540 176.870 -0.403 0.000 1.166 32 L CA 0.506 55.153 54.840 -0.322 0.000 0.880 32 L CB 0.205 42.115 42.059 -0.249 0.000 1.142 32 L HN 0.861 nan 8.230 nan 0.000 0.473 33 L N 3.147 124.284 121.223 -0.143 0.000 2.200 33 L HA 0.234 4.573 4.340 -0.002 0.000 0.200 33 L C 0.841 177.684 176.870 -0.045 0.000 1.072 33 L CA 0.823 55.642 54.840 -0.035 0.000 0.787 33 L CB -0.055 42.042 42.059 0.063 0.000 0.957 33 L HN 0.809 nan 8.230 nan 0.000 0.459 34 T N -2.061 112.471 114.554 -0.037 0.000 2.827 34 T HA 0.182 4.531 4.350 -0.002 0.000 0.328 34 T C -0.511 174.109 174.700 -0.132 0.000 1.598 34 T CA -0.656 61.405 62.100 -0.065 0.000 1.043 34 T CB 1.425 70.297 68.868 0.007 0.000 1.447 34 T HN -0.018 nan 8.240 nan 0.000 0.491 35 K N 1.008 121.244 120.400 -0.273 0.000 2.404 35 K HA 0.208 4.527 4.320 -0.002 0.000 0.194 35 K C 0.830 177.362 176.600 -0.113 0.000 1.023 35 K CA -0.093 55.880 56.287 -0.524 0.000 1.094 35 K CB 0.354 32.384 32.500 -0.783 0.000 0.841 35 K HN 0.445 nan 8.250 nan 0.000 0.523 36 S N 2.462 118.159 115.700 -0.005 0.000 2.549 36 S HA 0.061 4.530 4.470 -0.002 0.000 0.286 36 S C -1.496 173.213 174.600 0.181 0.000 1.314 36 S CA -1.314 56.932 58.200 0.078 0.000 1.062 36 S CB 0.659 63.901 63.200 0.069 0.000 0.865 36 S HN 0.063 nan 8.310 nan 0.000 0.498 37 P HA 0.046 nan 4.420 nan 0.000 0.242 37 P C 0.069 177.550 177.300 0.302 0.000 1.197 37 P CA 0.133 63.343 63.100 0.185 0.000 0.765 37 P CB -0.057 31.706 31.700 0.106 0.000 0.936 38 S N 0.560 116.401 115.700 0.234 0.000 2.439 38 S HA 0.165 4.634 4.470 -0.002 0.000 0.282 38 S C 1.100 175.722 174.600 0.037 0.000 1.170 38 S CA -0.731 57.553 58.200 0.139 0.000 1.054 38 S CB 0.001 63.239 63.200 0.062 0.000 0.956 38 S HN -0.130 nan 8.310 nan 0.000 0.490 39 L N 6.224 127.384 121.223 -0.105 0.000 2.079 39 L HA -0.046 4.293 4.340 -0.002 0.000 0.210 39 L C 1.923 178.620 176.870 -0.288 0.000 1.081 39 L CA 1.884 56.419 54.840 -0.508 0.000 0.752 39 L CB -0.907 40.935 42.059 -0.361 0.000 0.896 39 L HN 0.666 nan 8.230 nan 0.000 0.433 40 N N 0.141 118.763 118.700 -0.131 0.000 2.104 40 N HA -0.158 4.581 4.740 -0.002 0.000 0.190 40 N C 1.837 177.305 175.510 -0.070 0.000 1.024 40 N CA 1.574 54.574 53.050 -0.084 0.000 0.853 40 N CB -0.428 38.034 38.487 -0.043 0.000 1.008 40 N HN 0.536 nan 8.380 nan 0.000 0.424 41 A N 1.034 123.823 122.820 -0.051 0.000 1.902 41 A HA -0.002 4.316 4.320 -0.002 0.000 0.217 41 A C 2.395 179.956 177.584 -0.038 0.000 1.181 41 A CA 1.994 54.016 52.037 -0.025 0.000 0.623 41 A CB -0.855 18.150 19.000 0.008 0.000 0.818 41 A HN 0.322 nan 8.150 nan 0.000 0.443 42 A N -0.202 122.568 122.820 -0.084 0.000 1.902 42 A HA -0.177 4.141 4.320 -0.002 0.000 0.217 42 A C 2.116 179.651 177.584 -0.083 0.000 1.181 42 A CA 1.864 53.847 52.037 -0.090 0.000 0.623 42 A CB -0.446 18.400 19.000 -0.256 0.000 0.818 42 A HN 0.553 nan 8.150 nan 0.000 0.443 43 K N -0.145 120.185 120.400 -0.117 0.000 2.057 43 K HA -0.075 4.244 4.320 -0.002 0.000 0.207 43 K C 2.365 178.943 176.600 -0.037 0.000 1.049 43 K CA 1.445 57.688 56.287 -0.073 0.000 0.931 43 K CB -0.207 32.245 32.500 -0.080 0.000 0.714 43 K HN 0.419 nan 8.250 nan 0.000 0.440 44 S N 1.146 116.826 115.700 -0.034 0.000 2.368 44 S HA -0.131 4.338 4.470 -0.002 0.000 0.225 44 S C 1.727 176.324 174.600 -0.005 0.000 1.030 44 S CA 1.162 59.352 58.200 -0.017 0.000 0.999 44 S CB -0.136 63.054 63.200 -0.015 0.000 0.844 44 S HN 0.264 nan 8.310 nan 0.000 0.459 45 E N 0.968 121.169 120.200 0.001 0.000 2.077 45 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 45 E C 2.115 178.737 176.600 0.037 0.000 0.989 45 E CA 0.604 57.017 56.400 0.022 0.000 0.800 45 E CB -0.554 29.164 29.700 0.030 0.000 0.746 45 E HN 0.347 nan 8.360 nan 0.000 0.452 46 L N 1.953 123.193 121.223 0.028 0.000 2.017 46 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 46 L C 1.533 178.408 176.870 0.008 0.000 1.073 46 L CA 1.969 56.826 54.840 0.028 0.000 0.745 46 L CB -0.611 41.460 42.059 0.019 0.000 0.894 46 L HN -0.081 nan 8.230 nan 0.000 0.432 47 D N -0.326 120.075 120.400 0.002 0.000 2.123 47 D HA -0.240 4.399 4.640 -0.002 0.000 0.196 47 D C 2.128 178.427 176.300 -0.001 0.000 0.992 47 D CA 1.548 55.547 54.000 -0.002 0.000 0.833 47 D CB -0.116 40.681 40.800 -0.005 0.000 0.954 47 D HN 0.445 nan 8.370 nan 0.000 0.455 48 K N 0.704 121.106 120.400 0.003 0.000 2.057 48 K HA -0.063 4.256 4.320 -0.002 0.000 0.206 48 K C 2.011 178.613 176.600 0.004 0.000 1.050 48 K CA 1.270 57.560 56.287 0.005 0.000 0.935 48 K CB -0.039 32.467 32.500 0.009 0.000 0.715 48 K HN 0.020 nan 8.250 nan 0.000 0.439 49 A N 1.196 124.020 122.820 0.006 0.000 1.902 49 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 49 A C 1.980 179.544 177.584 -0.035 0.000 1.181 49 A CA 1.269 53.297 52.037 -0.014 0.000 0.623 49 A CB -0.344 18.638 19.000 -0.030 0.000 0.818 49 A HN 0.327 nan 8.150 nan 0.000 0.443 50 I N -1.585 118.969 120.570 -0.027 0.000 2.852 50 I HA 0.102 4.271 4.170 -0.002 0.000 0.264 50 I C 1.795 177.905 176.117 -0.012 0.000 1.179 50 I CA 1.377 62.663 61.300 -0.023 0.000 1.480 50 I CB -1.444 36.546 38.000 -0.017 0.000 1.111 50 I HN 0.531 nan 8.210 nan 0.000 0.441 51 G N 2.794 111.589 108.800 -0.008 0.000 2.142 51 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.225 51 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.225 51 G C 0.307 175.205 174.900 -0.004 0.000 1.015 51 G CA 0.400 45.497 45.100 -0.005 0.000 0.716 51 G HN 0.615 nan 8.290 nan 0.000 0.508 52 R N -1.700 118.798 120.500 -0.004 0.000 2.716 52 R HA 0.462 4.801 4.340 -0.002 0.000 0.271 52 R C -0.773 175.525 176.300 -0.003 0.000 1.028 52 R CA -0.782 55.317 56.100 -0.003 0.000 0.883 52 R CB 0.379 30.677 30.300 -0.002 0.000 1.250 52 R HN 0.097 nan 8.270 nan 0.000 0.465 53 N N 1.243 119.941 118.700 -0.003 0.000 2.402 53 N HA 0.034 4.773 4.740 -0.002 0.000 0.259 53 N C -0.708 174.800 175.510 -0.003 0.000 1.167 53 N CA -0.073 52.975 53.050 -0.004 0.000 0.949 53 N CB 0.710 39.195 38.487 -0.004 0.000 1.212 53 N HN 0.594 nan 8.380 nan 0.000 0.493 54 T N 0.457 115.009 114.554 -0.003 0.000 2.922 54 T HA 0.156 4.505 4.350 -0.002 0.000 0.285 54 T C 0.926 175.624 174.700 -0.003 0.000 1.005 54 T CA -0.985 61.115 62.100 -0.001 0.000 1.061 54 T CB 1.067 69.937 68.868 0.002 0.000 1.007 54 T HN 0.512 nan 8.240 nan 0.000 0.502 55 N N 0.439 119.139 118.700 0.001 0.000 2.375 55 N HA 0.194 4.933 4.740 -0.002 0.000 0.220 55 N C 1.304 176.813 175.510 -0.001 0.000 1.170 55 N CA 0.130 53.179 53.050 -0.001 0.000 0.833 55 N CB -0.581 37.907 38.487 0.002 0.000 1.069 55 N HN 1.301 nan 8.380 nan 0.000 0.479 56 G N -1.178 107.620 108.800 -0.002 0.000 2.148 56 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.254 56 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.254 56 G C -0.542 174.373 174.900 0.024 0.000 0.981 56 G CA 0.399 45.500 45.100 0.001 0.000 0.670 56 G HN 0.357 nan 8.290 nan 0.000 0.528 57 V N 1.581 121.509 119.914 0.023 0.000 2.638 57 V HA 0.778 4.897 4.120 -0.002 0.000 0.306 57 V C 0.477 176.588 176.094 0.027 0.000 1.052 57 V CA -0.465 61.855 62.300 0.032 0.000 0.885 57 V CB 1.879 33.718 31.823 0.025 0.000 0.999 57 V HN 0.703 nan 8.190 nan 0.000 0.424 58 I N 0.992 121.583 120.570 0.035 0.000 3.067 58 I HA 0.892 5.061 4.170 -0.002 0.000 0.312 58 I C 0.329 176.462 176.117 0.027 0.000 1.073 58 I CA -0.623 60.693 61.300 0.028 0.000 1.016 58 I CB 2.489 40.507 38.000 0.030 0.000 1.227 58 I HN 0.651 nan 8.210 nan 0.000 0.456 59 T N -1.099 113.467 114.554 0.021 0.000 2.881 59 T HA 0.291 4.640 4.350 -0.002 0.000 0.278 59 T C 0.762 175.476 174.700 0.023 0.000 0.982 59 T CA -0.514 61.597 62.100 0.019 0.000 0.989 59 T CB 1.752 70.628 68.868 0.014 0.000 1.058 59 T HN 0.889 nan 8.240 nan 0.000 0.529 60 K N 0.109 120.521 120.400 0.019 0.000 2.057 60 K HA -0.169 4.149 4.320 -0.002 0.000 0.207 60 K C 1.464 178.082 176.600 0.031 0.000 1.049 60 K CA 1.797 58.097 56.287 0.022 0.000 0.931 60 K CB -0.339 32.169 32.500 0.013 0.000 0.714 60 K HN 0.604 nan 8.250 nan 0.000 0.440 61 D N 0.800 121.215 120.400 0.024 0.000 2.123 61 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 61 D C 1.706 178.027 176.300 0.034 0.000 0.992 61 D CA 1.295 55.310 54.000 0.026 0.000 0.833 61 D CB -0.070 40.739 40.800 0.015 0.000 0.954 61 D HN 0.379 nan 8.370 nan 0.000 0.455 62 E N 0.394 120.611 120.200 0.028 0.000 2.072 62 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 62 E C 2.114 178.737 176.600 0.038 0.000 0.985 62 E CA 0.942 57.356 56.400 0.024 0.000 0.801 62 E CB -0.062 29.646 29.700 0.013 0.000 0.750 62 E HN 0.202 nan 8.360 nan 0.000 0.452 63 A N 1.496 124.347 122.820 0.052 0.000 1.908 63 A HA -0.265 4.054 4.320 -0.002 0.000 0.218 63 A C 1.920 179.587 177.584 0.138 0.000 1.181 63 A CA 1.647 53.731 52.037 0.078 0.000 0.627 63 A CB -0.445 18.593 19.000 0.064 0.000 0.818 63 A HN 0.174 nan 8.150 nan 0.000 0.445 64 E N -0.704 119.577 120.200 0.136 0.000 2.150 64 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 64 E C 2.049 178.779 176.600 0.216 0.000 0.985 64 E CA 1.184 57.716 56.400 0.219 0.000 0.814 64 E CB -0.079 29.708 29.700 0.145 0.000 0.752 64 E HN 0.692 nan 8.360 nan 0.000 0.466 65 K N 1.131 121.606 120.400 0.124 0.000 2.025 65 K HA -0.121 4.197 4.320 -0.002 0.000 0.207 65 K C 2.080 178.745 176.600 0.108 0.000 1.049 65 K CA 0.854 57.195 56.287 0.090 0.000 0.933 65 K CB -0.013 32.513 32.500 0.042 0.000 0.714 65 K HN 0.061 nan 8.250 nan 0.000 0.438 66 L N 0.322 121.596 121.223 0.086 0.000 2.079 66 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 66 L C 2.478 179.504 176.870 0.260 0.000 1.081 66 L CA 0.981 55.850 54.840 0.047 0.000 0.752 66 L CB -0.540 41.429 42.059 -0.151 0.000 0.896 66 L HN 0.224 nan 8.230 nan 0.000 0.433 67 F N 1.195 121.247 119.950 0.170 0.000 2.102 67 F HA -0.239 4.287 4.527 -0.003 0.000 0.298 67 F C 2.282 178.274 175.800 0.320 0.000 1.105 67 F CA 1.835 60.005 58.000 0.284 0.000 1.239 67 F CB -0.722 38.432 39.000 0.258 0.000 0.991 67 F HN 0.127 nan 8.300 nan 0.000 0.474 68 N N -0.512 118.336 118.700 0.246 0.000 2.069 68 N HA -0.251 4.488 4.740 -0.002 0.000 0.191 68 N C 1.887 177.472 175.510 0.125 0.000 1.031 68 N CA 1.406 54.569 53.050 0.188 0.000 0.852 68 N CB -0.108 38.455 38.487 0.126 0.000 1.018 68 N HN 0.470 nan 8.380 nan 0.000 0.423 69 Q N -0.068 119.803 119.800 0.119 0.000 2.084 69 Q HA -0.154 4.184 4.340 -0.002 0.000 0.202 69 Q C 1.171 177.224 176.000 0.089 0.000 0.978 69 Q CA 1.294 57.149 55.803 0.087 0.000 0.844 69 Q CB 0.051 28.833 28.738 0.072 0.000 0.898 69 Q HN 0.455 nan 8.270 nan 0.000 0.426 70 D N -0.154 120.338 120.400 0.153 0.000 2.144 70 D HA -0.100 4.539 4.640 -0.002 0.000 0.200 70 D C 1.993 178.375 176.300 0.137 0.000 0.978 70 D CA 0.770 54.852 54.000 0.138 0.000 0.833 70 D CB -0.109 40.831 40.800 0.234 0.000 0.961 70 D HN 0.034 nan 8.370 nan 0.000 0.470 71 V N 1.215 121.177 119.914 0.081 0.000 2.295 71 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 71 V C 2.166 178.216 176.094 -0.074 0.000 1.049 71 V CA 1.746 63.975 62.300 -0.118 0.000 1.024 71 V CB -0.418 30.980 31.823 -0.710 0.000 0.648 71 V HN 0.088 nan 8.190 nan 0.000 0.447 72 D N 0.338 120.723 120.400 -0.025 0.000 2.104 72 D HA -0.172 4.467 4.640 -0.002 0.000 0.194 72 D C 2.151 178.440 176.300 -0.019 0.000 0.994 72 D CA 1.755 55.753 54.000 -0.004 0.000 0.830 72 D CB -0.171 40.646 40.800 0.029 0.000 0.959 72 D HN 0.376 nan 8.370 nan 0.000 0.452 73 A N 0.432 123.246 122.820 -0.010 0.000 1.933 73 A HA 0.015 4.334 4.320 -0.002 0.000 0.218 73 A C 2.362 179.917 177.584 -0.047 0.000 1.175 73 A CA 2.328 54.348 52.037 -0.027 0.000 0.628 73 A CB -0.880 18.104 19.000 -0.026 0.000 0.814 73 A HN 0.306 nan 8.150 nan 0.000 0.444 74 A N -0.535 122.265 122.820 -0.034 0.000 1.877 74 A HA 0.007 4.326 4.320 -0.002 0.000 0.216 74 A C 2.237 179.769 177.584 -0.086 0.000 1.186 74 A CA 1.776 53.792 52.037 -0.035 0.000 0.620 74 A CB -0.970 18.061 19.000 0.050 0.000 0.822 74 A HN 0.382 nan 8.150 nan 0.000 0.443 75 V N 0.083 119.936 119.914 -0.102 0.000 2.295 75 V HA -0.278 3.840 4.120 -0.002 0.000 0.246 75 V C 2.652 178.634 176.094 -0.187 0.000 1.049 75 V CA 2.374 64.563 62.300 -0.184 0.000 1.024 75 V CB -0.847 30.900 31.823 -0.127 0.000 0.648 75 V HN 0.680 nan 8.190 nan 0.000 0.447 76 R N 0.282 120.716 120.500 -0.110 0.000 2.103 76 R HA -0.170 4.169 4.340 -0.002 0.000 0.242 76 R C 2.339 178.583 176.300 -0.093 0.000 1.142 76 R CA 1.963 58.011 56.100 -0.087 0.000 0.960 76 R CB -0.828 29.441 30.300 -0.052 0.000 0.858 76 R HN 0.545 nan 8.270 nan 0.000 0.439 77 G N 0.808 109.554 108.800 -0.090 0.000 2.418 77 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 77 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 77 G C 1.471 176.313 174.900 -0.097 0.000 1.158 77 G CA 0.982 46.034 45.100 -0.081 0.000 0.771 77 G HN 0.298 nan 8.290 nan 0.000 0.545 78 I N 0.386 120.868 120.570 -0.147 0.000 2.179 78 I HA -0.147 4.022 4.170 -0.002 0.000 0.242 78 I C 2.658 178.674 176.117 -0.167 0.000 1.088 78 I CA 0.856 62.048 61.300 -0.180 0.000 1.357 78 I CB -0.187 37.611 38.000 -0.338 0.000 1.051 78 I HN 0.119 nan 8.210 nan 0.000 0.409 79 L N 0.572 121.675 121.223 -0.200 0.000 2.201 79 L HA -0.144 4.195 4.340 -0.002 0.000 0.212 79 L C 2.603 179.435 176.870 -0.064 0.000 1.105 79 L CA 1.017 55.780 54.840 -0.128 0.000 0.775 79 L CB -0.580 41.404 42.059 -0.125 0.000 0.913 79 L HN 0.356 nan 8.230 nan 0.000 0.440 80 R N -0.571 119.892 120.500 -0.062 0.000 2.276 80 R HA 0.023 4.361 4.340 -0.002 0.000 0.196 80 R C 0.842 177.124 176.300 -0.029 0.000 0.961 80 R CA 0.117 56.194 56.100 -0.038 0.000 1.024 80 R CB -0.317 29.961 30.300 -0.037 0.000 0.940 80 R HN 0.189 nan 8.270 nan 0.000 0.480 81 N N 1.004 119.684 118.700 -0.034 0.000 2.434 81 N HA 0.126 4.865 4.740 -0.002 0.000 0.272 81 N C 0.327 175.832 175.510 -0.008 0.000 1.040 81 N CA 0.230 53.268 53.050 -0.021 0.000 0.956 81 N CB 1.826 40.297 38.487 -0.026 0.000 1.108 81 N HN 0.218 nan 8.380 nan 0.000 0.481 82 A N 4.448 127.267 122.820 -0.002 0.000 2.015 82 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 82 A C 1.883 179.474 177.584 0.012 0.000 1.163 82 A CA 1.288 53.328 52.037 0.005 0.000 0.646 82 A CB 0.009 19.011 19.000 0.004 0.000 0.806 82 A HN 0.780 nan 8.150 nan 0.000 0.448 83 K N -0.682 119.725 120.400 0.012 0.000 2.166 83 K HA 0.228 4.547 4.320 -0.002 0.000 0.201 83 K C 1.657 178.272 176.600 0.026 0.000 1.052 83 K CA 0.745 57.043 56.287 0.018 0.000 0.969 83 K CB -0.138 32.374 32.500 0.020 0.000 0.761 83 K HN 0.407 nan 8.250 nan 0.000 0.459 84 L N 1.031 122.266 121.223 0.020 0.000 2.162 84 L HA -0.023 4.315 4.340 -0.002 0.000 0.205 84 L C 2.516 179.426 176.870 0.066 0.000 1.086 84 L CA 0.819 55.679 54.840 0.033 0.000 0.778 84 L CB -0.286 41.774 42.059 0.002 0.000 0.928 84 L HN 0.113 nan 8.230 nan 0.000 0.446 85 K N 0.791 121.216 120.400 0.042 0.000 2.020 85 K HA -0.172 4.147 4.320 -0.002 0.000 0.212 85 K C -0.498 176.173 176.600 0.118 0.000 1.050 85 K CA 1.768 58.096 56.287 0.069 0.000 0.929 85 K CB -0.842 31.677 32.500 0.032 0.000 0.714 85 K HN 0.162 nan 8.250 nan 0.000 0.443 86 P HA -0.131 nan 4.420 nan 0.000 0.218 86 P C 1.524 178.875 177.300 0.086 0.000 1.148 86 P CA 1.110 64.253 63.100 0.072 0.000 0.822 86 P CB -0.031 31.695 31.700 0.043 0.000 0.784 87 V N -0.853 119.119 119.914 0.096 0.000 2.307 87 V HA -0.246 3.872 4.120 -0.002 0.000 0.245 87 V C 2.602 178.786 176.094 0.149 0.000 1.045 87 V CA 1.691 64.053 62.300 0.102 0.000 1.024 87 V CB -1.597 30.276 31.823 0.084 0.000 0.651 87 V HN -0.036 nan 8.190 nan 0.000 0.449 88 Y N 1.575 121.907 120.300 0.053 0.000 2.114 88 Y HA -0.290 4.259 4.550 -0.002 0.000 0.282 88 Y C 2.385 178.318 175.900 0.055 0.000 1.165 88 Y CA 2.191 60.326 58.100 0.058 0.000 1.148 88 Y CB -0.334 38.150 38.460 0.039 0.000 0.972 88 Y HN 0.315 nan 8.280 nan 0.000 0.504 89 D N -0.878 119.625 120.400 0.172 0.000 2.218 89 D HA -0.156 4.483 4.640 -0.002 0.000 0.204 89 D C 2.365 178.674 176.300 0.015 0.000 0.976 89 D CA 1.549 55.597 54.000 0.080 0.000 0.853 89 D CB -0.432 40.432 40.800 0.108 0.000 0.939 89 D HN 0.495 nan 8.370 nan 0.000 0.481 90 S N -0.610 115.112 115.700 0.035 0.000 2.489 90 S HA 0.017 4.486 4.470 -0.002 0.000 0.228 90 S C 0.989 175.621 174.600 0.054 0.000 0.995 90 S CA -0.093 58.132 58.200 0.042 0.000 0.934 90 S CB -0.125 63.106 63.200 0.052 0.000 0.771 90 S HN 0.083 nan 8.310 nan 0.000 0.522 91 L N 2.912 124.141 121.223 0.009 0.000 2.399 91 L HA 0.399 4.737 4.340 -0.002 0.000 0.265 91 L C 0.526 177.349 176.870 -0.077 0.000 1.089 91 L CA -1.005 53.844 54.840 0.014 0.000 0.802 91 L CB 0.584 42.639 42.059 -0.007 0.000 1.180 91 L HN 0.352 nan 8.230 nan 0.000 0.454 92 D N 1.106 121.466 120.400 -0.066 0.000 2.384 92 D HA 0.068 4.707 4.640 -0.002 0.000 0.244 92 D C 0.775 176.977 176.300 -0.164 0.000 1.251 92 D CA -0.128 53.809 54.000 -0.104 0.000 0.961 92 D CB 1.369 42.103 40.800 -0.110 0.000 1.116 92 D HN 0.576 nan 8.370 nan 0.000 0.484 93 A N 0.692 123.433 122.820 -0.131 0.000 1.933 93 A HA -0.104 4.214 4.320 -0.002 0.000 0.218 93 A C 2.362 179.858 177.584 -0.148 0.000 1.175 93 A CA 1.433 53.404 52.037 -0.111 0.000 0.628 93 A CB -0.832 18.152 19.000 -0.026 0.000 0.814 93 A HN 0.442 nan 8.150 nan 0.000 0.444 94 V N -0.066 119.694 119.914 -0.257 0.000 2.307 94 V HA -0.241 3.878 4.120 -0.002 0.000 0.245 94 V C 2.593 178.354 176.094 -0.554 0.000 1.045 94 V CA 2.157 64.129 62.300 -0.546 0.000 1.024 94 V CB -0.812 30.546 31.823 -0.774 0.000 0.651 94 V HN 0.522 nan 8.190 nan 0.000 0.449 95 R N -0.291 119.956 120.500 -0.422 0.000 2.115 95 R HA -0.081 4.258 4.340 -0.002 0.000 0.230 95 R C 2.528 178.703 176.300 -0.208 0.000 1.111 95 R CA 1.082 56.975 56.100 -0.345 0.000 0.976 95 R CB -0.333 29.854 30.300 -0.189 0.000 0.870 95 R HN 0.475 nan 8.270 nan 0.000 0.445 96 R N 0.479 120.859 120.500 -0.199 0.000 2.091 96 R HA -0.135 4.204 4.340 -0.002 0.000 0.238 96 R C 2.351 178.649 176.300 -0.004 0.000 1.136 96 R CA 1.577 57.572 56.100 -0.174 0.000 0.959 96 R CB -0.414 29.629 30.300 -0.429 0.000 0.856 96 R HN 0.210 nan 8.270 nan 0.000 0.437 97 A N 1.119 123.893 122.820 -0.077 0.000 1.908 97 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 97 A C 2.368 179.881 177.584 -0.119 0.000 1.181 97 A CA 1.757 53.780 52.037 -0.024 0.000 0.627 97 A CB -0.657 18.412 19.000 0.114 0.000 0.818 97 A HN 0.426 nan 8.150 nan 0.000 0.445 98 A N -0.698 121.915 122.820 -0.346 0.000 1.902 98 A HA -0.047 4.272 4.320 -0.002 0.000 0.217 98 A C 2.131 179.551 177.584 -0.274 0.000 1.181 98 A CA 1.742 53.440 52.037 -0.565 0.000 0.623 98 A CB -0.580 17.540 19.000 -1.466 0.000 0.818 98 A HN 0.605 nan 8.150 nan 0.000 0.443 99 L N -0.102 121.116 121.223 -0.008 0.000 2.056 99 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 99 L C 2.235 179.177 176.870 0.119 0.000 1.078 99 L CA 1.586 56.581 54.840 0.259 0.000 0.749 99 L CB -0.380 41.899 42.059 0.368 0.000 0.901 99 L HN 0.442 nan 8.230 nan 0.000 0.433 100 I N -0.463 120.170 120.570 0.105 0.000 2.226 100 I HA -0.314 3.855 4.170 -0.002 0.000 0.245 100 I C 2.387 178.539 176.117 0.059 0.000 1.100 100 I CA 1.337 62.675 61.300 0.063 0.000 1.374 100 I CB -0.624 37.401 38.000 0.042 0.000 1.057 100 I HN 0.431 nan 8.210 nan 0.000 0.413 101 N N 1.401 120.117 118.700 0.026 0.000 2.036 101 N HA -0.219 4.519 4.740 -0.002 0.000 0.195 101 N C 1.970 177.541 175.510 0.101 0.000 1.037 101 N CA 1.904 54.985 53.050 0.052 0.000 0.855 101 N CB -0.142 38.369 38.487 0.040 0.000 1.033 101 N HN 0.278 nan 8.380 nan 0.000 0.423 102 M N 0.048 119.654 119.600 0.011 0.000 2.080 102 M HA -0.157 4.322 4.480 -0.002 0.000 0.260 102 M C 2.268 178.496 176.300 -0.121 0.000 1.068 102 M CA 1.252 56.449 55.300 -0.172 0.000 1.109 102 M CB -0.319 32.065 32.600 -0.361 0.000 1.342 102 M HN -0.034 nan 8.290 nan 0.000 0.405 103 V N -0.163 119.722 119.914 -0.048 0.000 2.407 103 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 103 V C 2.116 178.231 176.094 0.035 0.000 1.055 103 V CA 1.798 64.079 62.300 -0.032 0.000 1.049 103 V CB -0.795 31.010 31.823 -0.029 0.000 0.662 103 V HN 0.353 nan 8.190 nan 0.000 0.455 104 F N 0.668 120.594 119.950 -0.039 0.000 2.126 104 F HA -0.253 4.274 4.527 0.001 0.000 0.299 104 F C 2.581 178.395 175.800 0.023 0.000 1.096 104 F CA 2.439 60.440 58.000 0.002 0.000 1.255 104 F CB -0.182 38.838 39.000 0.033 0.000 0.997 104 F HN 0.136 nan 8.300 nan 0.000 0.479 105 Q N -0.488 119.489 119.800 0.295 0.000 2.096 105 Q HA -0.123 4.216 4.340 -0.002 0.000 0.197 105 Q C 1.762 177.815 176.000 0.089 0.000 0.964 105 Q CA 1.653 57.594 55.803 0.231 0.000 0.838 105 Q CB 0.020 28.920 28.738 0.270 0.000 0.906 105 Q HN 0.486 nan 8.270 nan 0.000 0.444 106 M N -0.897 118.705 119.600 0.005 0.000 2.308 106 M HA 0.289 4.768 4.480 -0.002 0.000 0.269 106 M C 0.245 176.526 176.300 -0.031 0.000 1.040 106 M CA 0.396 55.690 55.300 -0.011 0.000 1.024 106 M CB 1.933 34.501 32.600 -0.054 0.000 1.465 106 M HN 0.256 nan 8.290 nan 0.000 0.517 107 G N 1.412 110.177 108.800 -0.058 0.000 2.712 107 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.686 107 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.686 107 G C 0.061 174.927 174.900 -0.057 0.000 1.321 107 G CA -0.076 44.985 45.100 -0.064 0.000 0.813 107 G HN 0.436 nan 8.290 nan 0.000 0.599 108 E N -0.318 119.849 120.200 -0.055 0.000 2.049 108 E HA -0.202 4.146 4.350 -0.002 0.000 0.198 108 E C 2.485 179.069 176.600 -0.027 0.000 1.007 108 E CA 2.415 58.786 56.400 -0.047 0.000 0.809 108 E CB -0.289 29.383 29.700 -0.047 0.000 0.749 108 E HN 0.642 nan 8.360 nan 0.000 0.450 109 T N -0.037 114.507 114.554 -0.017 0.000 2.720 109 T HA -0.138 4.211 4.350 -0.002 0.000 0.268 109 T C 1.696 176.415 174.700 0.033 0.000 1.037 109 T CA 1.291 63.394 62.100 0.004 0.000 1.144 109 T CB -0.736 68.133 68.868 0.001 0.000 0.864 109 T HN 0.453 nan 8.240 nan 0.000 0.444 110 G N 1.124 109.944 108.800 0.034 0.000 2.459 110 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.217 110 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.217 110 G C 1.702 176.692 174.900 0.150 0.000 1.183 110 G CA 1.082 46.238 45.100 0.093 0.000 0.776 110 G HN 0.454 nan 8.290 nan 0.000 0.552 111 V N 1.593 121.500 119.914 -0.011 0.000 2.427 111 V HA -0.066 4.053 4.120 -0.002 0.000 0.248 111 V C 3.299 179.413 176.094 0.032 0.000 1.051 111 V CA 1.761 63.975 62.300 -0.144 0.000 1.048 111 V CB -0.875 30.796 31.823 -0.254 0.000 0.666 111 V HN 0.470 nan 8.190 nan 0.000 0.456 112 A N 0.761 123.604 122.820 0.039 0.000 2.076 112 A HA -0.096 4.223 4.320 -0.002 0.000 0.220 112 A C 2.291 179.935 177.584 0.100 0.000 1.160 112 A CA 1.739 53.807 52.037 0.052 0.000 0.653 112 A CB -0.931 18.084 19.000 0.025 0.000 0.801 112 A HN 0.559 nan 8.150 nan 0.000 0.455 113 G N -1.865 107.029 108.800 0.157 0.000 2.572 113 G HA2 0.068 4.027 3.960 -0.002 0.000 0.216 113 G HA3 0.068 4.027 3.960 -0.002 0.000 0.216 113 G C 0.433 175.418 174.900 0.142 0.000 1.133 113 G CA -0.012 45.166 45.100 0.130 0.000 0.791 113 G HN 0.375 nan 8.290 nan 0.000 0.538 114 F N 2.633 122.568 119.950 -0.026 0.000 2.668 114 F HA 0.185 4.711 4.527 -0.002 0.000 0.365 114 F C 2.053 177.836 175.800 -0.028 0.000 1.165 114 F CA -0.238 57.747 58.000 -0.025 0.000 1.344 114 F CB -0.707 38.265 39.000 -0.046 0.000 1.658 114 F HN -0.059 nan 8.300 nan 0.000 0.620 115 T N -0.718 113.887 114.554 0.086 0.000 2.653 115 T HA -0.263 4.086 4.350 -0.002 0.000 0.268 115 T C 2.030 176.749 174.700 0.031 0.000 1.035 115 T CA 1.821 63.948 62.100 0.045 0.000 1.154 115 T CB -0.079 68.798 68.868 0.014 0.000 0.862 115 T HN 0.358 nan 8.240 nan 0.000 0.441 116 N N 0.951 119.662 118.700 0.018 0.000 2.142 116 N HA -0.009 4.730 4.740 -0.002 0.000 0.186 116 N C 2.240 177.761 175.510 0.018 0.000 1.023 116 N CA 1.048 54.102 53.050 0.006 0.000 0.852 116 N CB -0.518 37.963 38.487 -0.009 0.000 0.998 116 N HN 0.305 nan 8.380 nan 0.000 0.424 117 S N 1.553 117.290 115.700 0.062 0.000 2.368 117 S HA 0.012 4.481 4.470 -0.002 0.000 0.225 117 S C 2.194 176.791 174.600 -0.006 0.000 1.030 117 S CA 0.639 58.875 58.200 0.059 0.000 0.999 117 S CB -0.328 62.980 63.200 0.179 0.000 0.844 117 S HN 0.230 nan 8.310 nan 0.000 0.459 118 L N 1.084 122.318 121.223 0.018 0.000 2.042 118 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 118 L C 2.789 179.646 176.870 -0.022 0.000 1.076 118 L CA 1.429 56.262 54.840 -0.012 0.000 0.749 118 L CB -0.474 41.597 42.059 0.020 0.000 0.893 118 L HN 0.268 nan 8.230 nan 0.000 0.432 119 R N 0.272 120.762 120.500 -0.017 0.000 2.083 119 R HA -0.189 4.150 4.340 -0.002 0.000 0.237 119 R C 2.349 178.610 176.300 -0.064 0.000 1.137 119 R CA 1.707 57.787 56.100 -0.033 0.000 0.951 119 R CB -0.176 30.108 30.300 -0.027 0.000 0.851 119 R HN 0.287 nan 8.270 nan 0.000 0.434 120 M N 0.400 119.960 119.600 -0.065 0.000 2.159 120 M HA -0.170 4.309 4.480 -0.002 0.000 0.263 120 M C 2.240 178.447 176.300 -0.155 0.000 1.063 120 M CA 1.475 56.714 55.300 -0.101 0.000 1.110 120 M CB -0.185 32.375 32.600 -0.066 0.000 1.374 120 M HN 0.199 nan 8.290 nan 0.000 0.411 121 L N -0.337 120.826 121.223 -0.101 0.000 2.017 121 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 121 L C 2.660 179.473 176.870 -0.095 0.000 1.073 121 L CA 1.342 56.154 54.840 -0.047 0.000 0.745 121 L CB -0.645 41.393 42.059 -0.035 0.000 0.894 121 L HN 0.295 nan 8.230 nan 0.000 0.432 122 Q N 0.255 120.014 119.800 -0.070 0.000 2.135 122 Q HA -0.252 4.087 4.340 -0.002 0.000 0.204 122 Q C 2.061 177.981 176.000 -0.132 0.000 0.981 122 Q CA 1.656 57.423 55.803 -0.059 0.000 0.856 122 Q CB -0.042 28.675 28.738 -0.034 0.000 0.902 122 Q HN 0.470 nan 8.270 nan 0.000 0.425 123 Q N -0.170 119.517 119.800 -0.188 0.000 2.472 123 Q HA 0.020 4.359 4.340 -0.002 0.000 0.208 123 Q C -0.349 175.412 176.000 -0.398 0.000 0.958 123 Q CA 0.390 56.058 55.803 -0.226 0.000 0.932 123 Q CB 0.320 28.950 28.738 -0.181 0.000 1.007 123 Q HN 0.254 nan 8.270 nan 0.000 0.508 124 K N 0.457 120.448 120.400 -0.682 0.000 3.071 124 K HA -0.202 4.117 4.320 -0.002 0.000 0.265 124 K C -0.750 175.058 176.600 -1.319 0.000 1.060 124 K CA 0.502 55.907 56.287 -1.470 0.000 0.767 124 K CB -1.210 30.748 32.500 -0.903 0.000 1.241 124 K HN 0.266 nan 8.250 nan 0.000 0.486 125 R N 0.248 120.284 120.500 -0.775 0.000 3.171 125 R HA 0.086 4.425 4.340 -0.002 0.000 0.241 125 R C 0.654 176.813 176.300 -0.234 0.000 1.421 125 R CA -0.297 55.556 56.100 -0.412 0.000 1.444 125 R CB -0.135 30.031 30.300 -0.223 0.000 1.247 125 R HN 0.299 nan 8.270 nan 0.000 0.636 126 W N 0.687 121.990 121.300 0.005 0.000 2.355 126 W HA -0.167 4.494 4.660 0.001 0.000 0.309 126 W C 1.257 177.791 176.519 0.025 0.000 1.206 126 W CA 0.378 57.736 57.345 0.021 0.000 1.284 126 W CB 0.022 29.503 29.460 0.035 0.000 1.145 126 W HN 0.376 nan 8.180 nan 0.000 0.502 127 D N 0.255 120.790 120.400 0.226 0.000 2.117 127 D HA -0.156 4.483 4.640 -0.002 0.000 0.198 127 D C 1.808 178.160 176.300 0.087 0.000 0.982 127 D CA 1.490 55.572 54.000 0.137 0.000 0.828 127 D CB -0.497 40.359 40.800 0.093 0.000 0.967 127 D HN 0.264 nan 8.370 nan 0.000 0.464 128 E N 0.451 120.681 120.200 0.049 0.000 2.077 128 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 128 E C 2.108 178.726 176.600 0.031 0.000 0.989 128 E CA 0.986 57.397 56.400 0.019 0.000 0.800 128 E CB -0.089 29.601 29.700 -0.017 0.000 0.746 128 E HN 0.211 nan 8.360 nan 0.000 0.452 129 A N 1.947 124.796 122.820 0.047 0.000 1.883 129 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 129 A C 1.654 179.292 177.584 0.090 0.000 1.186 129 A CA 1.204 53.272 52.037 0.053 0.000 0.624 129 A CB -0.704 18.337 19.000 0.068 0.000 0.822 129 A HN 0.293 nan 8.150 nan 0.000 0.444 133 L N 1.890 123.214 121.223 0.169 0.000 2.131 133 L HA 0.023 4.361 4.340 -0.002 0.000 0.210 133 L C 2.468 179.542 176.870 0.340 0.000 1.092 133 L CA 1.826 56.886 54.840 0.367 0.000 0.759 133 L CB -0.255 42.060 42.059 0.426 0.000 0.903 133 L HN 0.254 nan 8.230 nan 0.000 0.435 134 A N -0.566 122.270 122.820 0.027 0.000 2.168 134 A HA -0.089 4.230 4.320 -0.002 0.000 0.215 134 A C 1.321 178.760 177.584 -0.241 0.000 1.152 134 A CA 0.656 52.454 52.037 -0.399 0.000 0.716 134 A CB -0.244 18.267 19.000 -0.815 0.000 0.794 134 A HN 0.259 nan 8.150 nan 0.000 0.465 135 K N 1.763 122.135 120.400 -0.046 0.000 2.502 135 K HA 0.234 4.553 4.320 -0.002 0.000 0.244 135 K C -0.583 176.047 176.600 0.051 0.000 1.249 135 K CA 0.208 56.488 56.287 -0.012 0.000 1.193 135 K CB -0.136 32.349 32.500 -0.024 0.000 1.674 135 K HN 0.498 nan 8.250 nan 0.000 0.302 136 S N -1.351 114.434 115.700 0.142 0.000 2.550 136 S HA 0.284 4.753 4.470 -0.002 0.000 0.270 136 S C 0.527 175.275 174.600 0.246 0.000 1.145 136 S CA -1.161 57.156 58.200 0.196 0.000 0.852 136 S CB 1.997 65.452 63.200 0.424 0.000 1.119 136 S HN 0.436 nan 8.310 nan 0.000 0.465 137 R N -0.131 120.494 120.500 0.209 0.000 2.091 137 R HA -0.138 4.201 4.340 -0.002 0.000 0.238 137 R C 1.859 178.338 176.300 0.298 0.000 1.136 137 R CA 2.185 58.408 56.100 0.205 0.000 0.959 137 R CB -0.478 29.922 30.300 0.167 0.000 0.856 137 R HN 0.805 nan 8.270 nan 0.000 0.437 138 W N 0.640 122.073 121.300 0.221 0.000 2.317 138 W HA -0.324 4.336 4.660 -0.002 0.000 0.318 138 W C 1.914 178.560 176.519 0.211 0.000 1.227 138 W CA 2.007 59.495 57.345 0.239 0.000 1.269 138 W CB -1.100 28.571 29.460 0.352 0.000 1.155 138 W HN 0.202 nan 8.180 nan 0.000 0.484 139 Y N 1.699 121.960 120.300 -0.065 0.000 2.145 139 Y HA -0.267 4.281 4.550 -0.002 0.000 0.286 139 Y C 2.481 178.280 175.900 -0.167 0.000 1.145 139 Y CA 2.673 60.577 58.100 -0.326 0.000 1.148 139 Y CB -0.961 37.411 38.460 -0.147 0.000 0.981 139 Y HN -0.020 nan 8.280 nan 0.000 0.507 140 N N -0.241 118.515 118.700 0.093 0.000 2.166 140 N HA -0.169 4.570 4.740 -0.002 0.000 0.186 140 N C 1.575 177.043 175.510 -0.070 0.000 1.019 140 N CA 1.428 54.491 53.050 0.021 0.000 0.856 140 N CB -0.131 38.417 38.487 0.101 0.000 0.993 140 N HN 0.519 nan 8.380 nan 0.000 0.426 141 Q N -0.174 119.606 119.800 -0.033 0.000 2.163 141 Q HA 0.007 4.346 4.340 -0.002 0.000 0.198 141 Q C 0.755 176.705 176.000 -0.085 0.000 0.954 141 Q CA 0.918 56.704 55.803 -0.029 0.000 0.851 141 Q CB -0.116 28.646 28.738 0.041 0.000 0.928 141 Q HN 0.410 nan 8.270 nan 0.000 0.459 142 T N -1.737 112.720 114.554 -0.163 0.000 3.401 142 T HA 0.296 4.645 4.350 -0.002 0.000 0.341 142 T C -2.292 172.163 174.700 -0.410 0.000 1.674 142 T CA -1.578 60.400 62.100 -0.203 0.000 1.600 142 T CB 1.357 70.177 68.868 -0.080 0.000 0.974 142 T HN -0.095 nan 8.240 nan 0.000 0.672 143 P HA -0.041 nan 4.420 nan 0.000 0.217 143 P C 1.119 178.111 177.300 -0.513 0.000 1.151 143 P CA 0.935 63.578 63.100 -0.763 0.000 0.828 143 P CB 0.253 31.548 31.700 -0.674 0.000 0.788 144 N N -0.161 118.358 118.700 -0.302 0.000 2.106 144 N HA -0.121 4.618 4.740 -0.002 0.000 0.188 144 N C 1.999 177.403 175.510 -0.177 0.000 1.029 144 N CA 0.860 53.789 53.050 -0.202 0.000 0.848 144 N CB -0.839 37.565 38.487 -0.140 0.000 1.007 144 N HN 0.066 nan 8.380 nan 0.000 0.423 145 R N 0.989 121.397 120.500 -0.153 0.000 2.066 145 R HA 0.030 4.369 4.340 -0.002 0.000 0.232 145 R C 1.832 178.087 176.300 -0.075 0.000 1.131 145 R CA 1.299 57.365 56.100 -0.057 0.000 0.955 145 R CB -0.403 29.916 30.300 0.032 0.000 0.851 145 R HN 0.195 nan 8.270 nan 0.000 0.432 146 A N 1.364 123.979 122.820 -0.342 0.000 1.908 146 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 146 A C 2.178 179.645 177.584 -0.195 0.000 1.181 146 A CA 1.624 53.275 52.037 -0.643 0.000 0.627 146 A CB -0.475 17.716 19.000 -1.348 0.000 0.818 146 A HN 0.345 nan 8.150 nan 0.000 0.445 147 K N -0.526 119.788 120.400 -0.144 0.000 2.063 147 K HA -0.168 4.151 4.320 -0.002 0.000 0.208 147 K C 2.345 178.953 176.600 0.013 0.000 1.048 147 K CA 1.467 57.759 56.287 0.009 0.000 0.928 147 K CB -0.168 32.315 32.500 -0.029 0.000 0.713 147 K HN 0.460 nan 8.250 nan 0.000 0.442 148 R N -0.039 120.432 120.500 -0.049 0.000 2.073 148 R HA -0.101 4.238 4.340 -0.002 0.000 0.234 148 R C 2.312 178.682 176.300 0.117 0.000 1.134 148 R CA 1.439 57.479 56.100 -0.100 0.000 0.952 148 R CB -0.355 29.718 30.300 -0.377 0.000 0.850 148 R HN 0.058 nan 8.270 nan 0.000 0.433 149 V N 1.416 121.467 119.914 0.228 0.000 2.343 149 V HA -0.230 3.889 4.120 -0.002 0.000 0.247 149 V C 2.277 178.523 176.094 0.254 0.000 1.051 149 V CA 1.683 64.152 62.300 0.283 0.000 1.036 149 V CB -0.372 31.747 31.823 0.495 0.000 0.654 149 V HN 0.270 nan 8.190 nan 0.000 0.451 150 I N -0.117 120.669 120.570 0.360 0.000 2.226 150 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 150 I C 2.557 178.821 176.117 0.245 0.000 1.100 150 I CA 1.815 63.355 61.300 0.401 0.000 1.374 150 I CB -0.620 37.574 38.000 0.322 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N 0.126 114.763 114.554 0.138 0.000 2.759 151 T HA -0.177 4.172 4.350 -0.002 0.000 0.269 151 T C 1.872 176.578 174.700 0.011 0.000 1.042 151 T CA 2.047 64.188 62.100 0.069 0.000 1.140 151 T CB -0.320 68.568 68.868 0.034 0.000 0.864 151 T HN 0.408 nan 8.240 nan 0.000 0.455 152 T N 1.536 116.079 114.554 -0.018 0.000 2.746 152 T HA -0.033 4.316 4.350 -0.002 0.000 0.267 152 T C 1.557 176.088 174.700 -0.281 0.000 1.039 152 T CA 1.002 62.981 62.100 -0.201 0.000 1.142 152 T CB -0.470 68.248 68.868 -0.251 0.000 0.866 152 T HN 0.283 nan 8.240 nan 0.000 0.444 153 F N 1.268 121.153 119.950 -0.108 0.000 2.186 153 F HA 0.098 4.625 4.527 -0.000 0.000 0.299 153 F C 2.560 178.222 175.800 -0.231 0.000 1.090 153 F CA 0.567 58.472 58.000 -0.158 0.000 1.307 153 F CB -0.409 38.615 39.000 0.040 0.000 1.019 153 F HN -0.012 nan 8.300 nan 0.000 0.489 154 R N -0.003 120.560 120.500 0.106 0.000 2.075 154 R HA -0.135 4.203 4.340 -0.002 0.000 0.232 154 R C 2.115 178.346 176.300 -0.114 0.000 1.126 154 R CA 2.047 58.195 56.100 0.079 0.000 0.963 154 R CB -0.362 30.007 30.300 0.115 0.000 0.858 154 R HN 0.402 nan 8.270 nan 0.000 0.435 155 T N -4.485 109.966 114.554 -0.172 0.000 3.023 155 T HA 0.197 4.546 4.350 -0.002 0.000 0.249 155 T C 1.280 175.790 174.700 -0.318 0.000 1.050 155 T CA 0.536 62.519 62.100 -0.196 0.000 1.088 155 T CB 0.606 69.408 68.868 -0.109 0.000 0.946 155 T HN 0.387 nan 8.240 nan 0.000 0.480 156 G N 1.880 110.424 108.800 -0.426 0.000 2.179 156 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.257 156 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.257 156 G C 0.227 174.880 174.900 -0.411 0.000 1.010 156 G CA 0.826 45.642 45.100 -0.473 0.000 0.736 156 G HN 1.272 nan 8.290 nan 0.000 0.513 157 T N -4.527 109.811 114.554 -0.360 0.000 2.926 157 T HA 0.585 4.934 4.350 -0.002 0.000 0.289 157 T C 0.402 174.914 174.700 -0.314 0.000 1.054 157 T CA -0.572 61.354 62.100 -0.289 0.000 1.015 157 T CB 1.397 70.206 68.868 -0.099 0.000 1.167 157 T HN 0.301 nan 8.240 nan 0.000 0.526 158 W N 0.328 121.629 121.300 0.002 0.000 3.400 158 W HA 0.249 4.906 4.660 -0.004 0.000 0.347 158 W C 0.829 177.408 176.519 0.100 0.000 1.218 158 W CA -0.595 56.788 57.345 0.063 0.000 1.837 158 W CB 0.010 29.489 29.460 0.032 0.000 1.067 158 W HN 0.749 nan 8.180 nan 0.000 0.701 159 D N 0.901 121.425 120.400 0.207 0.000 2.158 159 D HA -0.225 4.414 4.640 -0.002 0.000 0.197 159 D C 2.221 178.585 176.300 0.107 0.000 0.995 159 D CA 1.744 55.822 54.000 0.130 0.000 0.846 159 D CB -0.439 40.396 40.800 0.058 0.000 0.941 159 D HN 0.185 nan 8.370 nan 0.000 0.456 160 A N -0.901 121.980 122.820 0.102 0.000 2.168 160 A HA -0.098 4.221 4.320 -0.002 0.000 0.215 160 A C 1.108 178.545 177.584 -0.244 0.000 1.152 160 A CA 0.685 52.674 52.037 -0.081 0.000 0.716 160 A CB -0.430 18.477 19.000 -0.155 0.000 0.794 160 A HN 0.292 nan 8.150 nan 0.000 0.465 161 Y N -0.404 119.970 120.300 0.122 0.000 2.481 161 Y HA 0.244 4.792 4.550 -0.003 0.000 0.247 161 Y C 0.687 176.612 175.900 0.042 0.000 1.151 161 Y CA -0.384 57.769 58.100 0.088 0.000 1.238 161 Y CB 0.392 38.925 38.460 0.123 0.000 1.179 161 Y HN 0.031 nan 8.280 nan 0.000 0.524 162 K N 2.445 122.939 120.400 0.157 0.000 2.237 162 K HA 0.036 4.355 4.320 -0.002 0.000 0.270 162 K C 0.596 177.221 176.600 0.042 0.000 1.015 162 K CA 0.381 56.720 56.287 0.088 0.000 0.949 162 K CB 0.227 32.778 32.500 0.084 0.000 0.976 162 K HN 0.454 nan 8.250 nan 0.000 0.472 163 N N 0.946 119.663 118.700 0.027 0.000 2.725 163 N HA -0.241 4.498 4.740 -0.002 0.000 0.249 163 N C -0.935 174.578 175.510 0.005 0.000 1.103 163 N CA 0.688 53.744 53.050 0.010 0.000 0.707 163 N CB -1.578 36.912 38.487 0.004 0.000 1.043 163 N HN 0.333 nan 8.380 nan 0.000 0.553 164 L N 0.000 121.233 121.223 0.017 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.850 54.840 0.017 0.000 0.813 164 L CB 0.000 42.073 42.059 0.024 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502