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 3g3x_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 VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE XTFRTGTWDA YK 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 0.000 175.778 176.300 -0.870 0.000 1.140 1 M CA 0.000 54.780 55.300 -0.867 0.000 0.988 1 M CB 0.000 31.677 32.600 -1.539 0.000 1.302 2 N N 1.984 120.245 118.700 -0.732 0.000 3.106 2 N HA 0.465 5.209 4.740 0.005 0.000 0.253 2 N C -0.138 175.216 175.510 -0.261 0.000 1.506 2 N CA -0.676 52.172 53.050 -0.337 0.000 0.876 2 N CB 0.251 38.694 38.487 -0.073 0.000 1.452 2 N HN 0.580 nan 8.380 nan 0.000 0.542 3 I N -0.303 120.231 120.570 -0.061 0.000 2.264 3 I HA 0.003 4.176 4.170 0.005 0.000 0.248 3 I C 1.097 177.073 176.117 -0.236 0.000 1.111 3 I CA 1.425 62.641 61.300 -0.141 0.000 1.382 3 I CB -0.502 37.381 38.000 -0.195 0.000 1.060 3 I HN 0.594 nan 8.210 nan 0.000 0.418 4 F N 1.052 120.923 119.950 -0.132 0.000 2.102 4 F HA -0.162 4.368 4.527 0.005 0.000 0.298 4 F C 2.533 178.368 175.800 0.057 0.000 1.105 4 F CA 1.925 59.886 58.000 -0.065 0.000 1.239 4 F CB -0.760 38.180 39.000 -0.100 0.000 0.991 4 F HN 0.102 nan 8.300 nan 0.000 0.474 5 E N -0.212 120.045 120.200 0.096 0.000 2.110 5 E HA -0.257 4.096 4.350 0.005 0.000 0.193 5 E C 2.200 178.743 176.600 -0.095 0.000 0.988 5 E CA 1.246 57.633 56.400 -0.022 0.000 0.804 5 E CB -0.265 29.348 29.700 -0.146 0.000 0.745 5 E HN 0.435 nan 8.360 nan 0.000 0.458 6 M N 0.608 120.072 119.600 -0.228 0.000 2.077 6 M HA -0.165 4.319 4.480 0.005 0.000 0.261 6 M C 2.127 178.359 176.300 -0.114 0.000 1.070 6 M CA 1.479 56.570 55.300 -0.348 0.000 1.125 6 M CB 0.019 32.336 32.600 -0.471 0.000 1.339 6 M HN 0.121 nan 8.290 nan 0.000 0.409 7 L N -0.181 120.997 121.223 -0.075 0.000 2.141 7 L HA -0.193 4.151 4.340 0.005 0.000 0.209 7 L C 2.628 179.451 176.870 -0.078 0.000 1.094 7 L CA 0.946 55.737 54.840 -0.081 0.000 0.763 7 L CB -0.599 41.346 42.059 -0.191 0.000 0.908 7 L HN 0.332 nan 8.230 nan 0.000 0.437 8 R N 0.951 121.443 120.500 -0.013 0.000 2.091 8 R HA -0.167 4.177 4.340 0.005 0.000 0.238 8 R C 1.993 178.261 176.300 -0.053 0.000 1.136 8 R CA 1.739 57.770 56.100 -0.115 0.000 0.959 8 R CB -0.618 29.676 30.300 -0.010 0.000 0.856 8 R HN 0.280 nan 8.270 nan 0.000 0.437 9 I N 0.441 121.023 120.570 0.019 0.000 2.179 9 I HA -0.257 3.916 4.170 0.005 0.000 0.242 9 I C 1.519 177.680 176.117 0.074 0.000 1.088 9 I CA 1.685 63.027 61.300 0.069 0.000 1.357 9 I CB -0.340 37.769 38.000 0.182 0.000 1.051 9 I HN 0.199 nan 8.210 nan 0.000 0.409 10 D N 0.317 120.784 120.400 0.112 0.000 2.178 10 D HA -0.127 4.516 4.640 0.005 0.000 0.202 10 D C 2.050 178.391 176.300 0.069 0.000 0.974 10 D CA 1.064 55.134 54.000 0.116 0.000 0.841 10 D CB -0.048 40.855 40.800 0.171 0.000 0.953 10 D HN 0.348 nan 8.370 nan 0.000 0.478 11 E N -0.130 120.081 120.200 0.019 0.000 2.389 11 E HA 0.232 4.585 4.350 0.005 0.000 0.199 11 E C 1.344 177.950 176.600 0.009 0.000 0.978 11 E CA 0.432 56.857 56.400 0.041 0.000 0.912 11 E CB 0.850 30.563 29.700 0.022 0.000 0.907 11 E HN 0.179 nan 8.360 nan 0.000 0.494 12 G N 1.675 110.446 108.800 -0.048 0.000 2.750 12 G HA2 -0.226 3.737 3.960 0.005 0.000 0.228 12 G HA3 -0.226 3.737 3.960 0.005 0.000 0.228 12 G C -0.910 173.933 174.900 -0.094 0.000 1.367 12 G CA -0.108 44.950 45.100 -0.071 0.000 0.871 12 G HN 0.186 nan 8.290 nan 0.000 0.560 13 L N -0.060 121.106 121.223 -0.095 0.000 2.482 13 L HA 0.846 5.189 4.340 0.005 0.000 0.269 13 L C -0.165 176.658 176.870 -0.079 0.000 0.967 13 L CA -0.589 54.207 54.840 -0.074 0.000 0.851 13 L CB 1.601 43.620 42.059 -0.066 0.000 1.242 13 L HN 0.809 nan 8.230 nan 0.000 0.404 14 R N 5.324 125.797 120.500 -0.046 0.000 2.575 14 R HA 0.505 4.848 4.340 0.005 0.000 0.293 14 R C 0.002 176.345 176.300 0.072 0.000 0.983 14 R CA -0.735 55.333 56.100 -0.053 0.000 0.887 14 R CB 1.997 32.129 30.300 -0.281 0.000 1.184 14 R HN 0.696 nan 8.270 nan 0.000 0.445 15 L N 1.405 122.659 121.223 0.053 0.000 2.567 15 L HA 0.200 4.543 4.340 0.005 0.000 0.225 15 L C 0.151 177.074 176.870 0.089 0.000 1.119 15 L CA 0.763 55.643 54.840 0.067 0.000 0.871 15 L CB -0.032 42.049 42.059 0.036 0.000 1.036 15 L HN 0.351 nan 8.230 nan 0.000 0.459 16 K N 0.552 121.022 120.400 0.116 0.000 2.259 16 K HA 0.482 4.805 4.320 0.005 0.000 0.249 16 K C -0.372 176.357 176.600 0.215 0.000 0.942 16 K CA -0.938 55.424 56.287 0.126 0.000 0.816 16 K CB 2.656 35.211 32.500 0.092 0.000 1.155 16 K HN -0.116 nan 8.250 nan 0.000 0.428 17 I N 3.357 124.024 120.570 0.162 0.000 2.826 17 I HA -0.140 4.033 4.170 0.005 0.000 0.295 17 I C -0.201 176.084 176.117 0.279 0.000 1.213 17 I CA 0.574 61.976 61.300 0.170 0.000 1.436 17 I CB -0.424 37.614 38.000 0.064 0.000 1.348 17 I HN 0.572 nan 8.210 nan 0.000 0.570 18 Y N 4.500 124.902 120.300 0.170 0.000 2.644 18 Y HA 0.638 5.192 4.550 0.006 0.000 0.338 18 Y C -1.203 174.792 175.900 0.159 0.000 1.119 18 Y CA -1.657 56.534 58.100 0.152 0.000 1.060 18 Y CB 0.929 39.442 38.460 0.088 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.472 19 K N 2.303 122.780 120.400 0.128 0.000 2.183 19 K HA 0.218 4.542 4.320 0.005 0.000 0.274 19 K C -0.791 175.829 176.600 0.033 0.000 1.009 19 K CA -0.810 55.431 56.287 -0.077 0.000 0.888 19 K CB 1.008 33.428 32.500 -0.132 0.000 1.078 19 K HN 0.821 nan 8.250 nan 0.000 0.459 20 D N 0.726 121.078 120.400 -0.080 0.000 2.376 20 D HA -0.080 4.563 4.640 0.005 0.000 0.268 20 D C 1.161 177.477 176.300 0.026 0.000 1.252 20 D CA -0.145 53.894 54.000 0.064 0.000 1.041 20 D CB -0.073 40.754 40.800 0.044 0.000 1.109 20 D HN 0.559 nan 8.370 nan 0.000 0.552 21 T N -3.170 111.411 114.554 0.045 0.000 2.929 21 T HA -0.123 4.230 4.350 0.005 0.000 0.271 21 T C 1.094 175.745 174.700 -0.082 0.000 1.085 21 T CA 0.879 62.981 62.100 0.002 0.000 1.125 21 T CB -0.225 68.664 68.868 0.034 0.000 0.874 21 T HN 0.369 nan 8.240 nan 0.000 0.494 22 E N 0.883 120.985 120.200 -0.162 0.000 2.479 22 E HA 0.241 4.594 4.350 0.005 0.000 0.193 22 E C 1.599 177.818 176.600 -0.635 0.000 1.049 22 E CA 0.550 56.721 56.400 -0.382 0.000 0.870 22 E CB 0.109 29.533 29.700 -0.460 0.000 0.944 22 E HN 0.749 nan 8.360 nan 0.000 0.492 23 G N 1.198 109.746 108.800 -0.420 0.000 2.132 23 G HA2 -0.262 3.702 3.960 0.005 0.000 0.234 23 G HA3 -0.262 3.702 3.960 0.005 0.000 0.234 23 G C -0.327 174.327 174.900 -0.410 0.000 0.989 23 G CA -0.056 44.817 45.100 -0.379 0.000 0.676 23 G HN 0.123 nan 8.290 nan 0.000 0.522 24 Y N -0.206 119.973 120.300 -0.201 0.000 2.334 24 Y HA 0.629 5.181 4.550 0.004 0.000 0.328 24 Y C 0.797 176.532 175.900 -0.275 0.000 1.130 24 Y CA -2.137 55.821 58.100 -0.238 0.000 1.163 24 Y CB 0.453 38.839 38.460 -0.123 0.000 1.207 24 Y HN 0.170 nan 8.280 nan 0.000 0.471 25 Y N 1.451 121.791 120.300 0.068 0.000 2.620 25 Y HA 0.253 4.805 4.550 0.003 0.000 0.330 25 Y C 0.737 176.553 175.900 -0.140 0.000 1.186 25 Y CA 0.392 58.457 58.100 -0.057 0.000 1.467 25 Y CB 0.172 38.619 38.460 -0.021 0.000 1.262 25 Y HN 0.510 nan 8.280 nan 0.000 0.550 26 T N 4.371 118.832 114.554 -0.155 0.000 2.843 26 T HA 0.704 5.057 4.350 0.005 0.000 0.302 26 T C -1.308 173.216 174.700 -0.293 0.000 1.232 26 T CA -0.721 61.197 62.100 -0.303 0.000 1.009 26 T CB 2.013 70.553 68.868 -0.546 0.000 1.254 26 T HN 0.535 nan 8.240 nan 0.000 0.504 27 I N -0.360 120.212 120.570 0.004 0.000 3.066 27 I HA 0.558 4.731 4.170 0.005 0.000 0.307 27 I C 0.510 176.803 176.117 0.295 0.000 1.366 27 I CA 0.355 61.786 61.300 0.218 0.000 0.972 27 I CB 1.624 39.725 38.000 0.168 0.000 1.307 27 I HN 0.933 nan 8.210 nan 0.000 0.470 28 G N 4.773 113.735 108.800 0.271 0.000 2.536 28 G HA2 -0.269 3.694 3.960 0.005 0.000 0.280 28 G HA3 -0.269 3.694 3.960 0.005 0.000 0.280 28 G C -0.146 174.840 174.900 0.144 0.000 1.152 28 G CA 0.288 45.490 45.100 0.170 0.000 0.970 28 G HN 0.730 nan 8.290 nan 0.000 0.549 29 I N 2.713 123.323 120.570 0.065 0.000 2.417 29 I HA 0.474 4.647 4.170 0.005 0.000 0.283 29 I C 1.396 177.589 176.117 0.127 0.000 1.121 29 I CA 0.701 61.934 61.300 -0.111 0.000 1.211 29 I CB 0.193 37.767 38.000 -0.711 0.000 1.492 29 I HN 1.823 nan 8.210 nan 0.000 0.522 30 G N 2.848 111.813 108.800 0.275 0.000 2.198 30 G HA2 -0.344 3.620 3.960 0.005 0.000 0.260 30 G HA3 -0.344 3.620 3.960 0.005 0.000 0.260 30 G C 0.157 175.257 174.900 0.333 0.000 1.025 30 G CA 0.031 45.361 45.100 0.382 0.000 0.769 30 G HN 0.759 nan 8.290 nan 0.000 0.507 31 H N -0.289 118.892 119.070 0.185 0.000 3.004 31 H HA 0.510 5.069 4.556 0.005 0.000 0.267 31 H C 0.679 176.014 175.328 0.012 0.000 1.165 31 H CA -0.817 55.281 56.048 0.085 0.000 1.450 31 H CB 0.355 30.180 29.762 0.105 0.000 1.488 31 H HN 0.333 nan 8.280 nan 0.000 0.478 32 L N 5.816 126.791 121.223 -0.413 0.000 2.462 32 L HA 0.045 4.388 4.340 0.005 0.000 0.272 32 L C -0.072 176.565 176.870 -0.389 0.000 1.166 32 L CA 0.523 55.178 54.840 -0.309 0.000 0.880 32 L CB 0.199 42.110 42.059 -0.247 0.000 1.142 32 L HN 0.865 nan 8.230 nan 0.000 0.473 33 L N 3.087 124.229 121.223 -0.135 0.000 2.200 33 L HA 0.240 4.583 4.340 0.005 0.000 0.200 33 L C 0.793 177.635 176.870 -0.046 0.000 1.072 33 L CA 0.757 55.576 54.840 -0.034 0.000 0.787 33 L CB -0.022 42.074 42.059 0.063 0.000 0.957 33 L HN 0.796 nan 8.230 nan 0.000 0.459 34 T N -1.874 112.657 114.554 -0.037 0.000 2.893 34 T HA 0.180 4.533 4.350 0.005 0.000 0.337 34 T C -0.557 174.062 174.700 -0.134 0.000 1.587 34 T CA -0.658 61.402 62.100 -0.067 0.000 1.066 34 T CB 1.378 70.249 68.868 0.005 0.000 1.414 34 T HN -0.002 nan 8.240 nan 0.000 0.488 35 K N 1.128 121.356 120.400 -0.287 0.000 2.404 35 K HA 0.202 4.525 4.320 0.005 0.000 0.194 35 K C 0.861 177.384 176.600 -0.129 0.000 1.023 35 K CA -0.123 55.831 56.287 -0.556 0.000 1.094 35 K CB 0.389 32.398 32.500 -0.819 0.000 0.841 35 K HN 0.442 nan 8.250 nan 0.000 0.523 36 S N 2.129 117.821 115.700 -0.014 0.000 2.549 36 S HA 0.079 4.552 4.470 0.005 0.000 0.286 36 S C -1.844 172.863 174.600 0.178 0.000 1.314 36 S CA -1.282 56.961 58.200 0.071 0.000 1.062 36 S CB 0.727 63.965 63.200 0.062 0.000 0.865 36 S HN -0.044 nan 8.310 nan 0.000 0.498 37 P HA 0.086 nan 4.420 nan 0.000 0.237 37 P C -0.069 177.408 177.300 0.296 0.000 1.178 37 P CA 0.212 63.423 63.100 0.185 0.000 0.766 37 P CB 0.102 31.866 31.700 0.108 0.000 0.876 38 S N 0.366 116.201 115.700 0.225 0.000 2.439 38 S HA 0.167 4.640 4.470 0.005 0.000 0.282 38 S C 1.057 175.673 174.600 0.027 0.000 1.170 38 S CA -0.694 57.585 58.200 0.131 0.000 1.054 38 S CB -0.049 63.185 63.200 0.056 0.000 0.956 38 S HN -0.121 nan 8.310 nan 0.000 0.490 39 L N 6.166 127.322 121.223 -0.111 0.000 2.083 39 L HA -0.031 4.312 4.340 0.005 0.000 0.209 39 L C 1.906 178.598 176.870 -0.298 0.000 1.083 39 L CA 1.873 56.402 54.840 -0.519 0.000 0.752 39 L CB -0.871 40.974 42.059 -0.355 0.000 0.899 39 L HN 0.671 nan 8.230 nan 0.000 0.433 40 N N 0.182 118.800 118.700 -0.137 0.000 2.120 40 N HA -0.142 4.601 4.740 0.005 0.000 0.188 40 N C 1.842 177.305 175.510 -0.078 0.000 1.024 40 N CA 1.550 54.546 53.050 -0.089 0.000 0.852 40 N CB -0.401 38.059 38.487 -0.045 0.000 1.003 40 N HN 0.538 nan 8.380 nan 0.000 0.424 41 A N 0.986 123.770 122.820 -0.060 0.000 1.902 41 A HA 0.003 4.327 4.320 0.005 0.000 0.217 41 A C 2.374 179.929 177.584 -0.048 0.000 1.181 41 A CA 1.927 53.944 52.037 -0.034 0.000 0.623 41 A CB -0.760 18.240 19.000 0.000 0.000 0.818 41 A HN 0.322 nan 8.150 nan 0.000 0.443 42 A N -0.251 122.506 122.820 -0.105 0.000 1.898 42 A HA -0.143 4.180 4.320 0.005 0.000 0.216 42 A C 2.105 179.633 177.584 -0.094 0.000 1.181 42 A CA 1.762 53.734 52.037 -0.109 0.000 0.620 42 A CB -0.405 18.423 19.000 -0.286 0.000 0.819 42 A HN 0.541 nan 8.150 nan 0.000 0.442 43 K N -0.097 120.228 120.400 -0.125 0.000 2.097 43 K HA -0.070 4.254 4.320 0.005 0.000 0.206 43 K C 2.321 178.898 176.600 -0.039 0.000 1.049 43 K CA 1.439 57.680 56.287 -0.077 0.000 0.933 43 K CB -0.174 32.277 32.500 -0.081 0.000 0.717 43 K HN 0.418 nan 8.250 nan 0.000 0.442 44 S N 1.097 116.775 115.700 -0.037 0.000 2.382 44 S HA -0.111 4.363 4.470 0.005 0.000 0.228 44 S C 1.678 176.274 174.600 -0.006 0.000 1.027 44 S CA 1.072 59.260 58.200 -0.019 0.000 0.991 44 S CB -0.097 63.092 63.200 -0.018 0.000 0.823 44 S HN 0.263 nan 8.310 nan 0.000 0.469 45 E N 1.018 121.216 120.200 -0.002 0.000 2.077 45 E HA -0.092 4.261 4.350 0.005 0.000 0.193 45 E C 2.106 178.727 176.600 0.036 0.000 0.989 45 E CA 0.589 57.001 56.400 0.020 0.000 0.800 45 E CB -0.505 29.211 29.700 0.026 0.000 0.746 45 E HN 0.348 nan 8.360 nan 0.000 0.452 46 L N 1.921 123.160 121.223 0.027 0.000 2.017 46 L HA -0.168 4.175 4.340 0.005 0.000 0.208 46 L C 1.551 178.427 176.870 0.011 0.000 1.073 46 L CA 1.930 56.788 54.840 0.029 0.000 0.745 46 L CB -0.554 41.517 42.059 0.020 0.000 0.894 46 L HN -0.094 nan 8.230 nan 0.000 0.432 47 D N -0.266 120.135 120.400 0.003 0.000 2.123 47 D HA -0.249 4.394 4.640 0.005 0.000 0.196 47 D C 2.131 178.432 176.300 0.001 0.000 0.992 47 D CA 1.593 55.593 54.000 -0.001 0.000 0.833 47 D CB -0.118 40.679 40.800 -0.004 0.000 0.954 47 D HN 0.428 nan 8.370 nan 0.000 0.455 48 K N 0.595 120.998 120.400 0.005 0.000 2.057 48 K HA -0.062 4.261 4.320 0.005 0.000 0.206 48 K C 1.995 178.600 176.600 0.008 0.000 1.050 48 K CA 1.271 57.562 56.287 0.007 0.000 0.935 48 K CB -0.034 32.472 32.500 0.010 0.000 0.715 48 K HN 0.029 nan 8.250 nan 0.000 0.439 49 A N 1.132 123.960 122.820 0.012 0.000 1.898 49 A HA -0.092 4.232 4.320 0.005 0.000 0.216 49 A C 1.969 179.537 177.584 -0.026 0.000 1.181 49 A CA 1.211 53.247 52.037 -0.003 0.000 0.620 49 A CB -0.320 18.675 19.000 -0.008 0.000 0.819 49 A HN 0.315 nan 8.150 nan 0.000 0.442 50 I N -1.553 119.004 120.570 -0.021 0.000 2.852 50 I HA 0.105 4.278 4.170 0.005 0.000 0.264 50 I C 1.787 177.898 176.117 -0.010 0.000 1.179 50 I CA 1.380 62.668 61.300 -0.020 0.000 1.480 50 I CB -1.354 36.637 38.000 -0.015 0.000 1.111 50 I HN 0.536 nan 8.210 nan 0.000 0.441 51 G N 2.702 111.499 108.800 -0.006 0.000 2.142 51 G HA2 -0.241 3.722 3.960 0.005 0.000 0.225 51 G HA3 -0.241 3.722 3.960 0.005 0.000 0.225 51 G C 0.318 175.216 174.900 -0.002 0.000 1.015 51 G CA 0.332 45.430 45.100 -0.003 0.000 0.716 51 G HN 0.600 nan 8.290 nan 0.000 0.508 52 R N -1.934 118.564 120.500 -0.003 0.000 2.692 52 R HA 0.536 4.879 4.340 0.005 0.000 0.269 52 R C -0.856 175.442 176.300 -0.002 0.000 1.030 52 R CA -0.833 55.266 56.100 -0.002 0.000 0.882 52 R CB 0.249 30.549 30.300 -0.001 0.000 1.250 52 R HN 0.124 nan 8.270 nan 0.000 0.465 53 N N 1.502 120.201 118.700 -0.002 0.000 2.421 53 N HA 0.046 4.789 4.740 0.005 0.000 0.260 53 N C -0.604 174.904 175.510 -0.003 0.000 1.173 53 N CA 0.194 53.242 53.050 -0.003 0.000 0.960 53 N CB 0.870 39.354 38.487 -0.004 0.000 1.273 53 N HN 0.660 nan 8.380 nan 0.000 0.497 54 T N 0.262 114.815 114.554 -0.003 0.000 2.824 54 T HA 0.222 4.575 4.350 0.005 0.000 0.277 54 T C 0.858 175.556 174.700 -0.002 0.000 0.975 54 T CA -0.774 61.326 62.100 -0.000 0.000 0.966 54 T CB 0.702 69.571 68.868 0.002 0.000 1.054 54 T HN 0.539 nan 8.240 nan 0.000 0.533 55 N N -0.708 117.992 118.700 0.001 0.000 2.321 55 N HA 0.247 4.990 4.740 0.005 0.000 0.242 55 N C 1.210 176.720 175.510 0.000 0.000 1.141 55 N CA 0.053 53.103 53.050 -0.001 0.000 0.864 55 N CB -0.163 38.325 38.487 0.003 0.000 1.100 55 N HN 1.301 nan 8.380 nan 0.000 0.510 56 G N -0.821 107.979 108.800 -0.001 0.000 2.159 56 G HA2 -0.237 3.726 3.960 0.005 0.000 0.256 56 G HA3 -0.237 3.726 3.960 0.005 0.000 0.256 56 G C -0.551 174.365 174.900 0.027 0.000 0.977 56 G CA 0.446 45.548 45.100 0.003 0.000 0.652 56 G HN 0.350 nan 8.290 nan 0.000 0.531 57 V N 1.763 121.692 119.914 0.024 0.000 2.709 57 V HA 0.784 4.907 4.120 0.005 0.000 0.308 57 V C 0.492 176.602 176.094 0.028 0.000 1.062 57 V CA -0.480 61.840 62.300 0.033 0.000 0.901 57 V CB 1.913 33.752 31.823 0.026 0.000 1.003 57 V HN 0.700 nan 8.190 nan 0.000 0.425 58 I N 0.794 121.384 120.570 0.034 0.000 3.170 58 I HA 0.880 5.053 4.170 0.005 0.000 0.312 58 I C 0.325 176.457 176.117 0.025 0.000 1.085 58 I CA -0.641 60.675 61.300 0.026 0.000 0.999 58 I CB 2.478 40.494 38.000 0.027 0.000 1.233 58 I HN 0.658 nan 8.210 nan 0.000 0.467 59 T N -1.194 113.372 114.554 0.020 0.000 2.847 59 T HA 0.283 4.636 4.350 0.005 0.000 0.279 59 T C 0.762 175.475 174.700 0.022 0.000 0.984 59 T CA -0.510 61.601 62.100 0.018 0.000 0.988 59 T CB 1.774 70.650 68.868 0.013 0.000 1.040 59 T HN 0.881 nan 8.240 nan 0.000 0.528 60 K N 0.070 120.482 120.400 0.019 0.000 2.057 60 K HA -0.164 4.159 4.320 0.005 0.000 0.207 60 K C 1.476 178.095 176.600 0.030 0.000 1.049 60 K CA 1.733 58.033 56.287 0.023 0.000 0.931 60 K CB -0.325 32.184 32.500 0.014 0.000 0.714 60 K HN 0.599 nan 8.250 nan 0.000 0.440 61 D N 0.800 121.214 120.400 0.023 0.000 2.123 61 D HA -0.153 4.490 4.640 0.005 0.000 0.196 61 D C 1.690 178.009 176.300 0.032 0.000 0.992 61 D CA 1.269 55.284 54.000 0.025 0.000 0.833 61 D CB -0.044 40.765 40.800 0.014 0.000 0.954 61 D HN 0.367 nan 8.370 nan 0.000 0.455 62 E N 0.362 120.577 120.200 0.026 0.000 2.077 62 E HA -0.109 4.244 4.350 0.005 0.000 0.193 62 E C 2.107 178.728 176.600 0.034 0.000 0.989 62 E CA 0.951 57.364 56.400 0.021 0.000 0.800 62 E CB -0.064 29.643 29.700 0.011 0.000 0.746 62 E HN 0.201 nan 8.360 nan 0.000 0.452 63 A N 1.458 124.306 122.820 0.047 0.000 1.908 63 A HA -0.257 4.066 4.320 0.005 0.000 0.218 63 A C 1.907 179.570 177.584 0.131 0.000 1.181 63 A CA 1.604 53.684 52.037 0.072 0.000 0.627 63 A CB -0.417 18.619 19.000 0.061 0.000 0.818 63 A HN 0.170 nan 8.150 nan 0.000 0.445 64 E N -0.719 119.559 120.200 0.131 0.000 2.208 64 E HA -0.152 4.201 4.350 0.005 0.000 0.193 64 E C 2.026 178.747 176.600 0.203 0.000 0.988 64 E CA 1.113 57.640 56.400 0.212 0.000 0.828 64 E CB -0.063 29.722 29.700 0.141 0.000 0.763 64 E HN 0.689 nan 8.360 nan 0.000 0.478 65 K N 1.146 121.615 120.400 0.116 0.000 2.025 65 K HA -0.127 4.197 4.320 0.005 0.000 0.207 65 K C 2.060 178.721 176.600 0.102 0.000 1.049 65 K CA 0.896 57.233 56.287 0.084 0.000 0.933 65 K CB -0.026 32.496 32.500 0.038 0.000 0.714 65 K HN 0.059 nan 8.250 nan 0.000 0.438 66 L N 0.314 121.583 121.223 0.077 0.000 2.079 66 L HA -0.185 4.158 4.340 0.005 0.000 0.210 66 L C 2.487 179.513 176.870 0.259 0.000 1.081 66 L CA 0.992 55.856 54.840 0.040 0.000 0.752 66 L CB -0.548 41.405 42.059 -0.177 0.000 0.896 66 L HN 0.229 nan 8.230 nan 0.000 0.433 67 F N 1.530 121.579 119.950 0.165 0.000 2.102 67 F HA -0.195 4.335 4.527 0.005 0.000 0.298 67 F C 2.449 178.444 175.800 0.325 0.000 1.105 67 F CA 1.412 59.581 58.000 0.282 0.000 1.239 67 F CB -0.585 38.569 39.000 0.256 0.000 0.991 67 F HN 0.104 nan 8.300 nan 0.000 0.474 68 N N 0.601 119.451 118.700 0.250 0.000 2.061 68 N HA -0.218 4.525 4.740 0.005 0.000 0.193 68 N C 1.874 177.467 175.510 0.139 0.000 1.030 68 N CA 1.756 54.925 53.050 0.198 0.000 0.856 68 N CB -0.650 37.907 38.487 0.116 0.000 1.023 68 N HN 0.515 nan 8.380 nan 0.000 0.424 69 Q N 0.225 120.102 119.800 0.128 0.000 2.084 69 Q HA -0.119 4.224 4.340 0.005 0.000 0.202 69 Q C 1.115 177.176 176.000 0.103 0.000 0.978 69 Q CA 1.158 57.019 55.803 0.096 0.000 0.844 69 Q CB -0.032 28.753 28.738 0.078 0.000 0.898 69 Q HN 0.354 nan 8.270 nan 0.000 0.426 70 D N -0.168 120.336 120.400 0.173 0.000 2.117 70 D HA -0.101 4.543 4.640 0.005 0.000 0.198 70 D C 1.982 178.379 176.300 0.161 0.000 0.982 70 D CA 0.779 54.877 54.000 0.163 0.000 0.828 70 D CB -0.082 40.886 40.800 0.281 0.000 0.967 70 D HN 0.032 nan 8.370 nan 0.000 0.464 71 V N 1.063 121.048 119.914 0.119 0.000 2.295 71 V HA -0.225 3.898 4.120 0.005 0.000 0.246 71 V C 2.121 178.181 176.094 -0.058 0.000 1.049 71 V CA 1.764 64.016 62.300 -0.079 0.000 1.024 71 V CB -0.428 31.009 31.823 -0.644 0.000 0.648 71 V HN 0.082 nan 8.190 nan 0.000 0.447 72 D N 0.257 120.649 120.400 -0.013 0.000 2.123 72 D HA -0.153 4.490 4.640 0.005 0.000 0.196 72 D C 2.124 178.416 176.300 -0.013 0.000 0.992 72 D CA 1.593 55.594 54.000 0.001 0.000 0.833 72 D CB -0.153 40.667 40.800 0.033 0.000 0.954 72 D HN 0.375 nan 8.370 nan 0.000 0.455 73 A N 0.318 123.137 122.820 -0.002 0.000 1.933 73 A HA 0.041 4.364 4.320 0.005 0.000 0.218 73 A C 2.336 179.895 177.584 -0.041 0.000 1.175 73 A CA 2.135 54.160 52.037 -0.020 0.000 0.628 73 A CB -0.878 18.111 19.000 -0.017 0.000 0.814 73 A HN 0.299 nan 8.150 nan 0.000 0.444 74 A N -0.535 122.269 122.820 -0.027 0.000 1.898 74 A HA 0.021 4.345 4.320 0.005 0.000 0.216 74 A C 2.223 179.757 177.584 -0.082 0.000 1.181 74 A CA 1.727 53.745 52.037 -0.031 0.000 0.620 74 A CB -0.915 18.118 19.000 0.055 0.000 0.819 74 A HN 0.374 nan 8.150 nan 0.000 0.442 75 V N 0.183 120.038 119.914 -0.099 0.000 2.295 75 V HA -0.276 3.848 4.120 0.005 0.000 0.246 75 V C 2.633 178.617 176.094 -0.183 0.000 1.049 75 V CA 2.257 64.447 62.300 -0.183 0.000 1.024 75 V CB -0.850 30.893 31.823 -0.132 0.000 0.648 75 V HN 0.520 nan 8.190 nan 0.000 0.447 76 R N 0.142 120.578 120.500 -0.107 0.000 2.096 76 R HA -0.093 4.250 4.340 0.005 0.000 0.235 76 R C 2.462 178.709 176.300 -0.088 0.000 1.127 76 R CA 1.381 57.429 56.100 -0.085 0.000 0.968 76 R CB -0.772 29.498 30.300 -0.050 0.000 0.861 76 R HN 0.600 nan 8.270 nan 0.000 0.440 77 G N 1.185 109.933 108.800 -0.086 0.000 2.408 77 G HA2 -0.210 3.753 3.960 0.005 0.000 0.217 77 G HA3 -0.210 3.753 3.960 0.005 0.000 0.217 77 G C 1.449 176.294 174.900 -0.092 0.000 1.150 77 G CA 0.437 45.491 45.100 -0.076 0.000 0.776 77 G HN 0.146 nan 8.290 nan 0.000 0.542 78 I N 0.374 120.861 120.570 -0.138 0.000 2.179 78 I HA -0.119 4.054 4.170 0.005 0.000 0.242 78 I C 2.570 178.595 176.117 -0.154 0.000 1.088 78 I CA 0.818 62.018 61.300 -0.166 0.000 1.357 78 I CB -0.127 37.686 38.000 -0.312 0.000 1.051 78 I HN 0.107 nan 8.210 nan 0.000 0.409 79 L N 0.515 121.628 121.223 -0.184 0.000 2.291 79 L HA -0.113 4.230 4.340 0.005 0.000 0.214 79 L C 2.506 179.340 176.870 -0.060 0.000 1.120 79 L CA 0.835 55.603 54.840 -0.120 0.000 0.799 79 L CB -0.513 41.473 42.059 -0.121 0.000 0.925 79 L HN 0.350 nan 8.230 nan 0.000 0.446 80 R N -0.579 119.886 120.500 -0.058 0.000 2.300 80 R HA 0.041 4.384 4.340 0.005 0.000 0.199 80 R C 0.779 177.063 176.300 -0.027 0.000 0.920 80 R CA 0.018 56.097 56.100 -0.035 0.000 1.046 80 R CB -0.141 30.138 30.300 -0.034 0.000 0.984 80 R HN 0.156 nan 8.270 nan 0.000 0.493 81 N N 0.804 119.486 118.700 -0.031 0.000 2.426 81 N HA 0.130 4.874 4.740 0.005 0.000 0.275 81 N C 0.292 175.798 175.510 -0.006 0.000 1.019 81 N CA 0.243 53.282 53.050 -0.019 0.000 0.941 81 N CB 1.877 40.350 38.487 -0.023 0.000 1.123 81 N HN 0.232 nan 8.380 nan 0.000 0.486 82 A N 4.456 127.276 122.820 -0.001 0.000 2.015 82 A HA -0.097 4.227 4.320 0.005 0.000 0.219 82 A C 1.867 179.458 177.584 0.012 0.000 1.163 82 A CA 1.274 53.315 52.037 0.006 0.000 0.646 82 A CB -0.008 18.995 19.000 0.004 0.000 0.806 82 A HN 0.783 nan 8.150 nan 0.000 0.448 83 K N -0.686 119.721 120.400 0.012 0.000 2.166 83 K HA 0.216 4.539 4.320 0.005 0.000 0.201 83 K C 1.605 178.221 176.600 0.026 0.000 1.052 83 K CA 0.760 57.058 56.287 0.019 0.000 0.969 83 K CB -0.121 32.391 32.500 0.021 0.000 0.761 83 K HN 0.420 nan 8.250 nan 0.000 0.459 84 L N 0.874 122.110 121.223 0.021 0.000 2.249 84 L HA 0.008 4.351 4.340 0.005 0.000 0.207 84 L C 2.479 179.389 176.870 0.066 0.000 1.090 84 L CA 0.672 55.532 54.840 0.034 0.000 0.802 84 L CB -0.231 41.831 42.059 0.005 0.000 0.947 84 L HN 0.085 nan 8.230 nan 0.000 0.453 85 K N 0.827 121.253 120.400 0.043 0.000 2.032 85 K HA -0.173 4.150 4.320 0.005 0.000 0.209 85 K C -0.511 176.158 176.600 0.115 0.000 1.048 85 K CA 1.654 57.983 56.287 0.070 0.000 0.927 85 K CB -0.750 31.771 32.500 0.034 0.000 0.712 85 K HN 0.135 nan 8.250 nan 0.000 0.441 86 P HA -0.141 nan 4.420 nan 0.000 0.216 86 P C 1.396 178.745 177.300 0.082 0.000 1.150 86 P CA 1.047 64.188 63.100 0.068 0.000 0.837 86 P CB 0.046 31.771 31.700 0.041 0.000 0.786 87 V N -1.326 118.643 119.914 0.091 0.000 2.270 87 V HA -0.269 3.855 4.120 0.005 0.000 0.245 87 V C 2.350 178.529 176.094 0.141 0.000 1.043 87 V CA 1.733 64.091 62.300 0.096 0.000 1.014 87 V CB -1.522 30.348 31.823 0.079 0.000 0.645 87 V HN 0.010 nan 8.190 nan 0.000 0.447 88 Y N 1.614 121.944 120.300 0.050 0.000 2.114 88 Y HA -0.299 4.254 4.550 0.006 0.000 0.282 88 Y C 2.418 178.349 175.900 0.052 0.000 1.165 88 Y CA 2.209 60.343 58.100 0.056 0.000 1.148 88 Y CB -0.399 38.084 38.460 0.037 0.000 0.972 88 Y HN 0.313 nan 8.280 nan 0.000 0.504 89 D N -0.821 119.683 120.400 0.173 0.000 2.182 89 D HA -0.169 4.474 4.640 0.005 0.000 0.201 89 D C 2.340 178.647 176.300 0.012 0.000 0.986 89 D CA 1.627 55.675 54.000 0.081 0.000 0.847 89 D CB -0.474 40.387 40.800 0.102 0.000 0.942 89 D HN 0.493 nan 8.370 nan 0.000 0.467 90 S N -0.727 114.991 115.700 0.030 0.000 2.527 90 S HA 0.038 4.511 4.470 0.005 0.000 0.222 90 S C 0.938 175.567 174.600 0.048 0.000 0.985 90 S CA -0.161 58.061 58.200 0.037 0.000 0.921 90 S CB -0.070 63.158 63.200 0.046 0.000 0.772 90 S HN 0.078 nan 8.310 nan 0.000 0.529 91 L N 2.762 123.985 121.223 -0.000 0.000 2.375 91 L HA 0.423 4.766 4.340 0.005 0.000 0.268 91 L C 0.454 177.278 176.870 -0.076 0.000 1.058 91 L CA -1.064 53.782 54.840 0.011 0.000 0.803 91 L CB 0.687 42.741 42.059 -0.008 0.000 1.212 91 L HN 0.340 nan 8.230 nan 0.000 0.451 92 D N 1.010 121.372 120.400 -0.064 0.000 2.384 92 D HA 0.066 4.709 4.640 0.005 0.000 0.244 92 D C 0.742 176.945 176.300 -0.162 0.000 1.251 92 D CA -0.165 53.773 54.000 -0.103 0.000 0.961 92 D CB 1.374 42.109 40.800 -0.110 0.000 1.116 92 D HN 0.571 nan 8.370 nan 0.000 0.484 93 A N 0.581 123.322 122.820 -0.132 0.000 1.972 93 A HA -0.079 4.245 4.320 0.005 0.000 0.219 93 A C 2.341 179.838 177.584 -0.146 0.000 1.169 93 A CA 1.197 53.167 52.037 -0.111 0.000 0.635 93 A CB -0.753 18.229 19.000 -0.030 0.000 0.810 93 A HN 0.430 nan 8.150 nan 0.000 0.446 94 V N -0.053 119.708 119.914 -0.255 0.000 2.307 94 V HA -0.232 3.891 4.120 0.005 0.000 0.245 94 V C 2.579 178.350 176.094 -0.539 0.000 1.045 94 V CA 2.149 64.131 62.300 -0.530 0.000 1.024 94 V CB -0.780 30.584 31.823 -0.765 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.336 119.914 120.500 -0.417 0.000 2.148 95 R HA -0.067 4.277 4.340 0.005 0.000 0.227 95 R C 2.505 178.686 176.300 -0.198 0.000 1.103 95 R CA 0.980 56.870 56.100 -0.351 0.000 0.983 95 R CB -0.312 29.881 30.300 -0.177 0.000 0.874 95 R HN 0.466 nan 8.270 nan 0.000 0.451 96 R N 0.507 120.894 120.500 -0.189 0.000 2.091 96 R HA -0.121 4.222 4.340 0.005 0.000 0.238 96 R C 2.345 178.650 176.300 0.009 0.000 1.136 96 R CA 1.559 57.565 56.100 -0.157 0.000 0.959 96 R CB -0.384 29.669 30.300 -0.413 0.000 0.856 96 R HN 0.206 nan 8.270 nan 0.000 0.437 97 A N 1.068 123.849 122.820 -0.065 0.000 1.933 97 A HA -0.141 4.182 4.320 0.005 0.000 0.218 97 A C 2.353 179.875 177.584 -0.103 0.000 1.175 97 A CA 1.722 53.749 52.037 -0.018 0.000 0.628 97 A CB -0.644 18.424 19.000 0.114 0.000 0.814 97 A HN 0.423 nan 8.150 nan 0.000 0.444 98 A N -0.686 121.947 122.820 -0.313 0.000 1.933 98 A HA -0.043 4.280 4.320 0.005 0.000 0.218 98 A C 2.127 179.580 177.584 -0.218 0.000 1.175 98 A CA 1.742 53.480 52.037 -0.499 0.000 0.628 98 A CB -0.551 17.629 19.000 -1.366 0.000 0.814 98 A HN 0.609 nan 8.150 nan 0.000 0.444 99 L N -0.098 121.139 121.223 0.024 0.000 2.056 99 L HA -0.049 4.294 4.340 0.005 0.000 0.207 99 L C 2.222 179.161 176.870 0.115 0.000 1.078 99 L CA 1.563 56.552 54.840 0.248 0.000 0.749 99 L CB -0.400 41.871 42.059 0.353 0.000 0.901 99 L HN 0.435 nan 8.230 nan 0.000 0.433 100 I N -0.307 120.328 120.570 0.108 0.000 2.208 100 I HA -0.322 3.851 4.170 0.005 0.000 0.245 100 I C 2.390 178.547 176.117 0.066 0.000 1.097 100 I CA 1.387 62.726 61.300 0.066 0.000 1.363 100 I CB -0.645 37.380 38.000 0.042 0.000 1.051 100 I HN 0.441 nan 8.210 nan 0.000 0.413 101 N N 1.407 120.128 118.700 0.035 0.000 2.043 101 N HA -0.208 4.535 4.740 0.005 0.000 0.193 101 N C 1.971 177.545 175.510 0.107 0.000 1.037 101 N CA 1.859 54.945 53.050 0.061 0.000 0.851 101 N CB -0.129 38.387 38.487 0.049 0.000 1.027 101 N HN 0.283 nan 8.380 nan 0.000 0.422 102 M N 0.039 119.647 119.600 0.014 0.000 2.080 102 M HA -0.150 4.333 4.480 0.005 0.000 0.260 102 M C 2.249 178.475 176.300 -0.123 0.000 1.068 102 M CA 1.216 56.415 55.300 -0.169 0.000 1.109 102 M CB -0.253 32.128 32.600 -0.366 0.000 1.342 102 M HN -0.037 nan 8.290 nan 0.000 0.405 103 V N -0.239 119.646 119.914 -0.048 0.000 2.427 103 V HA -0.258 3.865 4.120 0.005 0.000 0.248 103 V C 2.101 178.216 176.094 0.035 0.000 1.051 103 V CA 1.717 63.997 62.300 -0.032 0.000 1.048 103 V CB -0.783 31.023 31.823 -0.028 0.000 0.666 103 V HN 0.346 nan 8.190 nan 0.000 0.456 104 F N 0.759 120.689 119.950 -0.033 0.000 2.095 104 F HA -0.280 4.251 4.527 0.006 0.000 0.298 104 F C 2.602 178.419 175.800 0.029 0.000 1.104 104 F CA 2.498 60.505 58.000 0.011 0.000 1.232 104 F CB -0.177 38.850 39.000 0.046 0.000 0.987 104 F HN 0.147 nan 8.300 nan 0.000 0.475 105 Q N -0.618 119.357 119.800 0.292 0.000 2.096 105 Q HA -0.124 4.219 4.340 0.005 0.000 0.197 105 Q C 1.882 177.938 176.000 0.093 0.000 0.964 105 Q CA 1.548 57.490 55.803 0.232 0.000 0.838 105 Q CB 0.018 28.919 28.738 0.273 0.000 0.906 105 Q HN 0.485 nan 8.270 nan 0.000 0.444 106 M N -0.937 118.669 119.600 0.011 0.000 2.331 106 M HA 0.261 4.744 4.480 0.005 0.000 0.266 106 M C 0.261 176.545 176.300 -0.027 0.000 1.055 106 M CA 0.484 55.780 55.300 -0.007 0.000 1.048 106 M CB 1.810 34.363 32.600 -0.079 0.000 1.460 106 M HN 0.295 nan 8.290 nan 0.000 0.519 107 G N 1.353 110.120 108.800 -0.055 0.000 2.690 107 G HA2 -0.197 3.766 3.960 0.005 0.000 0.686 107 G HA3 -0.197 3.766 3.960 0.005 0.000 0.686 107 G C 0.037 174.904 174.900 -0.055 0.000 1.277 107 G CA -0.052 45.010 45.100 -0.063 0.000 0.799 107 G HN 0.439 nan 8.290 nan 0.000 0.613 108 E N -0.442 119.726 120.200 -0.053 0.000 2.038 108 E HA -0.176 4.177 4.350 0.005 0.000 0.195 108 E C 2.442 179.027 176.600 -0.025 0.000 1.000 108 E CA 2.247 58.620 56.400 -0.045 0.000 0.803 108 E CB -0.265 29.408 29.700 -0.045 0.000 0.750 108 E HN 0.615 nan 8.360 nan 0.000 0.448 109 T N -0.081 114.464 114.554 -0.015 0.000 2.788 109 T HA -0.105 4.248 4.350 0.005 0.000 0.268 109 T C 1.661 176.382 174.700 0.035 0.000 1.044 109 T CA 1.153 63.256 62.100 0.006 0.000 1.139 109 T CB -0.572 68.298 68.868 0.003 0.000 0.867 109 T HN 0.435 nan 8.240 nan 0.000 0.454 110 G N 1.038 109.860 108.800 0.037 0.000 2.421 110 G HA2 -0.165 3.798 3.960 0.005 0.000 0.216 110 G HA3 -0.165 3.798 3.960 0.005 0.000 0.216 110 G C 1.673 176.669 174.900 0.160 0.000 1.171 110 G CA 0.912 46.070 45.100 0.096 0.000 0.775 110 G HN 0.451 nan 8.290 nan 0.000 0.543 111 V N 1.501 121.413 119.914 -0.003 0.000 2.548 111 V HA -0.027 4.096 4.120 0.005 0.000 0.249 111 V C 3.247 179.365 176.094 0.041 0.000 1.055 111 V CA 1.651 63.865 62.300 -0.143 0.000 1.065 111 V CB -0.674 30.986 31.823 -0.271 0.000 0.681 111 V HN 0.455 nan 8.190 nan 0.000 0.462 112 A N 0.747 123.596 122.820 0.048 0.000 2.070 112 A HA -0.040 4.283 4.320 0.005 0.000 0.220 112 A C 2.269 179.916 177.584 0.104 0.000 1.159 112 A CA 1.588 53.659 52.037 0.058 0.000 0.656 112 A CB -0.821 18.195 19.000 0.028 0.000 0.800 112 A HN 0.545 nan 8.150 nan 0.000 0.453 113 G N -1.899 106.996 108.800 0.159 0.000 2.650 113 G HA2 0.092 4.056 3.960 0.005 0.000 0.214 113 G HA3 0.092 4.056 3.960 0.005 0.000 0.214 113 G C 0.388 175.367 174.900 0.132 0.000 1.136 113 G CA -0.073 45.101 45.100 0.123 0.000 0.789 113 G HN 0.364 nan 8.290 nan 0.000 0.536 114 F N 2.538 122.474 119.950 -0.024 0.000 2.727 114 F HA 0.182 4.712 4.527 0.005 0.000 0.349 114 F C 2.054 177.839 175.800 -0.026 0.000 1.172 114 F CA -0.223 57.763 58.000 -0.023 0.000 1.355 114 F CB -0.677 38.297 39.000 -0.044 0.000 1.546 114 F HN -0.057 nan 8.300 nan 0.000 0.596 115 T N -0.692 113.911 114.554 0.081 0.000 2.665 115 T HA -0.250 4.104 4.350 0.005 0.000 0.268 115 T C 2.038 176.756 174.700 0.030 0.000 1.035 115 T CA 1.766 63.892 62.100 0.044 0.000 1.151 115 T CB -0.068 68.808 68.868 0.013 0.000 0.862 115 T HN 0.349 nan 8.240 nan 0.000 0.438 116 N N 0.869 119.578 118.700 0.015 0.000 2.171 116 N HA 0.005 4.748 4.740 0.005 0.000 0.184 116 N C 2.232 177.751 175.510 0.016 0.000 1.021 116 N CA 0.929 53.981 53.050 0.004 0.000 0.854 116 N CB -0.477 38.003 38.487 -0.012 0.000 0.994 116 N HN 0.282 nan 8.380 nan 0.000 0.426 117 S N 1.455 117.191 115.700 0.060 0.000 2.368 117 S HA 0.025 4.498 4.470 0.005 0.000 0.225 117 S C 2.170 176.770 174.600 0.000 0.000 1.030 117 S CA 0.628 58.867 58.200 0.064 0.000 0.999 117 S CB -0.278 63.041 63.200 0.199 0.000 0.844 117 S HN 0.232 nan 8.310 nan 0.000 0.459 118 L N 1.073 122.310 121.223 0.024 0.000 2.042 118 L HA -0.123 4.220 4.340 0.005 0.000 0.210 118 L C 2.767 179.622 176.870 -0.024 0.000 1.076 118 L CA 1.316 56.150 54.840 -0.011 0.000 0.749 118 L CB -0.461 41.611 42.059 0.022 0.000 0.893 118 L HN 0.263 nan 8.230 nan 0.000 0.432 119 R N 0.352 120.840 120.500 -0.019 0.000 2.073 119 R HA -0.168 4.175 4.340 0.005 0.000 0.234 119 R C 2.337 178.597 176.300 -0.067 0.000 1.134 119 R CA 1.575 57.653 56.100 -0.036 0.000 0.952 119 R CB -0.158 30.125 30.300 -0.028 0.000 0.850 119 R HN 0.294 nan 8.270 nan 0.000 0.433 120 M N 0.478 120.036 119.600 -0.070 0.000 2.159 120 M HA -0.170 4.313 4.480 0.005 0.000 0.263 120 M C 2.247 178.447 176.300 -0.168 0.000 1.063 120 M CA 1.493 56.728 55.300 -0.108 0.000 1.110 120 M CB -0.195 32.362 32.600 -0.072 0.000 1.374 120 M HN 0.193 nan 8.290 nan 0.000 0.411 121 L N -0.347 120.806 121.223 -0.117 0.000 2.046 121 L HA -0.231 4.112 4.340 0.005 0.000 0.208 121 L C 2.631 179.432 176.870 -0.115 0.000 1.077 121 L CA 1.432 56.226 54.840 -0.078 0.000 0.747 121 L CB -0.650 41.373 42.059 -0.059 0.000 0.896 121 L HN 0.381 nan 8.230 nan 0.000 0.432 122 Q N -0.104 119.647 119.800 -0.082 0.000 2.170 122 Q HA -0.230 4.113 4.340 0.005 0.000 0.203 122 Q C 2.092 178.010 176.000 -0.136 0.000 0.976 122 Q CA 1.328 57.092 55.803 -0.066 0.000 0.858 122 Q CB 0.112 28.830 28.738 -0.034 0.000 0.907 122 Q HN 0.514 nan 8.270 nan 0.000 0.433 123 Q N -0.063 119.623 119.800 -0.189 0.000 2.472 123 Q HA -0.029 4.314 4.340 0.005 0.000 0.208 123 Q C -0.282 175.487 176.000 -0.384 0.000 0.958 123 Q CA 0.439 56.108 55.803 -0.222 0.000 0.932 123 Q CB 0.340 28.969 28.738 -0.182 0.000 1.007 123 Q HN 0.210 nan 8.270 nan 0.000 0.508 124 K N 0.325 120.336 120.400 -0.648 0.000 3.129 124 K HA -0.197 4.126 4.320 0.005 0.000 0.273 124 K C -0.778 175.025 176.600 -1.328 0.000 1.123 124 K CA 0.521 55.978 56.287 -1.383 0.000 0.800 124 K CB -1.258 30.761 32.500 -0.803 0.000 1.238 124 K HN 0.278 nan 8.250 nan 0.000 0.492 125 R N 0.276 120.303 120.500 -0.788 0.000 3.235 125 R HA 0.085 4.428 4.340 0.005 0.000 0.232 125 R C 0.663 176.802 176.300 -0.269 0.000 1.475 125 R CA -0.271 55.561 56.100 -0.446 0.000 1.405 125 R CB -0.158 30.001 30.300 -0.236 0.000 1.266 125 R HN 0.289 nan 8.270 nan 0.000 0.650 126 W N 0.749 122.052 121.300 0.005 0.000 2.381 126 W HA -0.135 4.529 4.660 0.005 0.000 0.301 126 W C 1.268 177.803 176.519 0.026 0.000 1.205 126 W CA 0.302 57.660 57.345 0.022 0.000 1.285 126 W CB 0.029 29.512 29.460 0.038 0.000 1.133 126 W HN 0.387 nan 8.180 nan 0.000 0.521 127 D N 0.372 120.907 120.400 0.226 0.000 2.117 127 D HA -0.159 4.484 4.640 0.005 0.000 0.197 127 D C 1.793 178.144 176.300 0.086 0.000 0.987 127 D CA 1.511 55.594 54.000 0.138 0.000 0.829 127 D CB -0.450 40.407 40.800 0.094 0.000 0.961 127 D HN 0.261 nan 8.370 nan 0.000 0.460 128 E N 0.368 120.596 120.200 0.046 0.000 2.072 128 E HA -0.095 4.258 4.350 0.005 0.000 0.191 128 E C 2.091 178.708 176.600 0.028 0.000 0.985 128 E CA 0.944 57.354 56.400 0.017 0.000 0.801 128 E CB -0.073 29.616 29.700 -0.018 0.000 0.750 128 E HN 0.206 nan 8.360 nan 0.000 0.452 129 A N 1.556 124.402 122.820 0.043 0.000 1.902 129 A HA -0.142 4.181 4.320 0.005 0.000 0.217 129 A C 2.399 180.038 177.584 0.091 0.000 1.181 129 A CA 1.714 53.781 52.037 0.050 0.000 0.623 129 A CB -0.666 18.368 19.000 0.056 0.000 0.818 129 A HN 0.296 nan 8.150 nan 0.000 0.443 130 A N -0.625 122.274 122.820 0.132 0.000 1.902 130 A HA -0.003 4.320 4.320 0.005 0.000 0.217 130 A C 2.234 179.861 177.584 0.073 0.000 1.181 130 A CA 1.778 53.901 52.037 0.144 0.000 0.623 130 A CB -0.935 18.157 19.000 0.155 0.000 0.818 130 A HN 0.388 nan 8.150 nan 0.000 0.443 131 V N 1.105 121.043 119.914 0.039 0.000 2.343 131 V HA -0.266 3.858 4.120 0.005 0.000 0.247 131 V C 2.496 178.580 176.094 -0.016 0.000 1.051 131 V CA 2.163 64.456 62.300 -0.011 0.000 1.036 131 V CB -0.903 30.916 31.823 -0.007 0.000 0.654 131 V HN 0.743 nan 8.190 nan 0.000 0.451 132 N N 0.110 118.822 118.700 0.021 0.000 2.188 132 N HA -0.111 4.632 4.740 0.005 0.000 0.184 132 N C 1.884 177.447 175.510 0.088 0.000 1.018 132 N CA 1.260 54.329 53.050 0.031 0.000 0.858 132 N CB -0.037 38.469 38.487 0.032 0.000 0.989 132 N HN 0.423 nan 8.380 nan 0.000 0.426 133 L N 0.816 122.134 121.223 0.159 0.000 2.131 133 L HA -0.104 4.239 4.340 0.005 0.000 0.210 133 L C 2.446 179.497 176.870 0.301 0.000 1.092 133 L CA 1.100 56.148 54.840 0.347 0.000 0.759 133 L CB -0.326 41.992 42.059 0.431 0.000 0.903 133 L HN 0.169 nan 8.230 nan 0.000 0.435 134 A N -0.439 122.377 122.820 -0.007 0.000 2.119 134 A HA -0.086 4.237 4.320 0.005 0.000 0.217 134 A C 1.312 178.726 177.584 -0.284 0.000 1.153 134 A CA 0.641 52.404 52.037 -0.456 0.000 0.692 134 A CB -0.250 18.233 19.000 -0.863 0.000 0.799 134 A HN 0.267 nan 8.150 nan 0.000 0.458 135 K N 1.788 122.145 120.400 -0.071 0.000 2.502 135 K HA 0.232 4.555 4.320 0.005 0.000 0.244 135 K C -0.557 176.070 176.600 0.046 0.000 1.249 135 K CA 0.202 56.476 56.287 -0.022 0.000 1.193 135 K CB -0.128 32.354 32.500 -0.030 0.000 1.674 135 K HN 0.484 nan 8.250 nan 0.000 0.302 136 S N -1.257 114.525 115.700 0.137 0.000 2.556 136 S HA 0.295 4.769 4.470 0.005 0.000 0.271 136 S C 0.547 175.294 174.600 0.244 0.000 1.135 136 S CA -1.179 57.141 58.200 0.199 0.000 0.858 136 S CB 2.058 65.513 63.200 0.425 0.000 1.114 136 S HN 0.452 nan 8.310 nan 0.000 0.468 137 R N -0.066 120.558 120.500 0.207 0.000 2.105 137 R HA -0.134 4.209 4.340 0.005 0.000 0.239 137 R C 1.836 178.311 176.300 0.291 0.000 1.135 137 R CA 2.117 58.338 56.100 0.202 0.000 0.967 137 R CB -0.456 29.941 30.300 0.162 0.000 0.861 137 R HN 0.807 nan 8.270 nan 0.000 0.442 138 W N 0.627 122.057 121.300 0.217 0.000 2.317 138 W HA -0.320 4.343 4.660 0.005 0.000 0.318 138 W C 1.895 178.540 176.519 0.211 0.000 1.227 138 W CA 1.972 59.459 57.345 0.236 0.000 1.269 138 W CB -1.063 28.605 29.460 0.347 0.000 1.155 138 W HN 0.208 nan 8.180 nan 0.000 0.484 139 Y N 1.513 121.766 120.300 -0.078 0.000 2.181 139 Y HA -0.231 4.322 4.550 0.005 0.000 0.288 139 Y C 2.232 178.026 175.900 -0.176 0.000 1.146 139 Y CA 2.738 60.633 58.100 -0.342 0.000 1.164 139 Y CB -0.974 37.391 38.460 -0.159 0.000 0.982 139 Y HN 0.028 nan 8.280 nan 0.000 0.515 140 N N -0.494 118.261 118.700 0.091 0.000 2.120 140 N HA -0.187 4.556 4.740 0.005 0.000 0.188 140 N C 1.678 177.143 175.510 -0.075 0.000 1.024 140 N CA 1.551 54.613 53.050 0.019 0.000 0.852 140 N CB -0.099 38.450 38.487 0.104 0.000 1.003 140 N HN 0.366 nan 8.380 nan 0.000 0.424 141 Q N -0.522 119.256 119.800 -0.035 0.000 2.137 141 Q HA 0.035 4.378 4.340 0.005 0.000 0.198 141 Q C 0.485 176.434 176.000 -0.085 0.000 0.960 141 Q CA 1.067 56.851 55.803 -0.031 0.000 0.847 141 Q CB -0.088 28.672 28.738 0.037 0.000 0.915 141 Q HN 0.446 nan 8.270 nan 0.000 0.448 142 T N -1.761 112.697 114.554 -0.160 0.000 3.401 142 T HA 0.305 4.659 4.350 0.005 0.000 0.341 142 T C -2.313 172.147 174.700 -0.399 0.000 1.674 142 T CA -1.624 60.356 62.100 -0.201 0.000 1.600 142 T CB 1.422 70.239 68.868 -0.084 0.000 0.974 142 T HN -0.102 nan 8.240 nan 0.000 0.672 143 P HA -0.032 nan 4.420 nan 0.000 0.217 143 P C 1.145 178.150 177.300 -0.493 0.000 1.151 143 P CA 0.912 63.574 63.100 -0.731 0.000 0.828 143 P CB 0.255 31.576 31.700 -0.632 0.000 0.788 144 N N -0.244 118.280 118.700 -0.294 0.000 2.142 144 N HA -0.117 4.626 4.740 0.005 0.000 0.186 144 N C 1.993 177.399 175.510 -0.173 0.000 1.023 144 N CA 0.841 53.773 53.050 -0.198 0.000 0.852 144 N CB -0.797 37.607 38.487 -0.139 0.000 0.998 144 N HN 0.044 nan 8.380 nan 0.000 0.424 145 R N 0.925 121.335 120.500 -0.151 0.000 2.075 145 R HA 0.038 4.382 4.340 0.005 0.000 0.232 145 R C 1.802 178.057 176.300 -0.074 0.000 1.126 145 R CA 1.272 57.337 56.100 -0.059 0.000 0.963 145 R CB -0.378 29.939 30.300 0.028 0.000 0.858 145 R HN 0.193 nan 8.270 nan 0.000 0.435 146 A N 1.385 124.008 122.820 -0.328 0.000 1.902 146 A HA -0.169 4.154 4.320 0.005 0.000 0.217 146 A C 2.111 179.580 177.584 -0.193 0.000 1.181 146 A CA 1.546 53.216 52.037 -0.611 0.000 0.623 146 A CB -0.326 17.890 19.000 -1.306 0.000 0.818 146 A HN 0.329 nan 8.150 nan 0.000 0.443 147 K N -0.605 119.707 120.400 -0.147 0.000 2.063 147 K HA -0.153 4.170 4.320 0.005 0.000 0.208 147 K C 2.336 178.943 176.600 0.013 0.000 1.048 147 K CA 1.583 57.871 56.287 0.002 0.000 0.928 147 K CB -0.199 32.278 32.500 -0.038 0.000 0.713 147 K HN 0.415 nan 8.250 nan 0.000 0.442 148 R N 0.356 120.828 120.500 -0.047 0.000 2.073 148 R HA -0.099 4.244 4.340 0.005 0.000 0.234 148 R C 2.342 178.716 176.300 0.123 0.000 1.134 148 R CA 1.320 57.367 56.100 -0.088 0.000 0.952 148 R CB -0.459 29.619 30.300 -0.370 0.000 0.850 148 R HN 0.019 nan 8.270 nan 0.000 0.433 149 V N 1.741 121.791 119.914 0.226 0.000 2.295 149 V HA -0.170 3.953 4.120 0.005 0.000 0.246 149 V C 1.781 178.026 176.094 0.252 0.000 1.049 149 V CA 1.274 63.742 62.300 0.279 0.000 1.024 149 V CB -0.292 31.828 31.823 0.496 0.000 0.648 149 V HN 0.170 nan 8.190 nan 0.000 0.447 153 F N 2.324 122.208 119.950 -0.110 0.000 2.171 153 F HA 0.198 4.728 4.527 0.005 0.000 0.300 153 F C 2.513 178.165 175.800 -0.247 0.000 1.090 153 F CA 1.198 59.100 58.000 -0.164 0.000 1.293 153 F CB -0.219 38.808 39.000 0.044 0.000 1.013 153 F HN 0.043 nan 8.300 nan 0.000 0.486 154 R N -0.082 120.477 120.500 0.099 0.000 2.066 154 R HA -0.143 4.200 4.340 0.005 0.000 0.232 154 R C 2.150 178.380 176.300 -0.118 0.000 1.131 154 R CA 2.098 58.243 56.100 0.074 0.000 0.955 154 R CB -0.387 29.980 30.300 0.112 0.000 0.851 154 R HN 0.407 nan 8.270 nan 0.000 0.432 155 T N -4.427 110.027 114.554 -0.167 0.000 3.015 155 T HA 0.188 4.541 4.350 0.005 0.000 0.250 155 T C 1.290 175.808 174.700 -0.303 0.000 1.057 155 T CA 0.546 62.535 62.100 -0.184 0.000 1.066 155 T CB 0.592 69.398 68.868 -0.103 0.000 0.959 155 T HN 0.399 nan 8.240 nan 0.000 0.488 156 G N 1.924 110.477 108.800 -0.413 0.000 2.179 156 G HA2 -0.231 3.733 3.960 0.005 0.000 0.257 156 G HA3 -0.231 3.733 3.960 0.005 0.000 0.257 156 G C 0.248 174.903 174.900 -0.407 0.000 1.010 156 G CA 0.888 45.708 45.100 -0.468 0.000 0.736 156 G HN 1.245 nan 8.290 nan 0.000 0.513 157 T N -4.649 109.696 114.554 -0.348 0.000 2.910 157 T HA 0.589 4.942 4.350 0.005 0.000 0.287 157 T C 0.420 174.935 174.700 -0.307 0.000 1.050 157 T CA -0.548 61.383 62.100 -0.282 0.000 1.011 157 T CB 1.386 70.195 68.868 -0.097 0.000 1.195 157 T HN 0.283 nan 8.240 nan 0.000 0.540 158 W N 0.211 121.509 121.300 -0.003 0.000 3.325 158 W HA 0.260 4.923 4.660 0.005 0.000 0.370 158 W C 0.830 177.407 176.519 0.097 0.000 1.169 158 W CA -0.586 56.791 57.345 0.053 0.000 1.874 158 W CB 0.078 29.551 29.460 0.022 0.000 1.076 158 W HN 0.734 nan 8.180 nan 0.000 0.684 159 D N 0.757 121.280 120.400 0.206 0.000 2.190 159 D HA -0.203 4.440 4.640 0.005 0.000 0.200 159 D C 2.207 178.577 176.300 0.116 0.000 0.992 159 D CA 1.594 55.675 54.000 0.134 0.000 0.854 159 D CB -0.370 40.467 40.800 0.061 0.000 0.936 159 D HN 0.192 nan 8.370 nan 0.000 0.462 160 A N -0.810 122.085 122.820 0.124 0.000 2.168 160 A HA -0.103 4.221 4.320 0.005 0.000 0.215 160 A C 1.139 178.614 177.584 -0.181 0.000 1.152 160 A CA 0.693 52.706 52.037 -0.041 0.000 0.716 160 A CB -0.401 18.536 19.000 -0.106 0.000 0.794 160 A HN 0.271 nan 8.150 nan 0.000 0.465 161 Y N -0.314 120.060 120.300 0.125 0.000 2.481 161 Y HA 0.258 4.811 4.550 0.005 0.000 0.247 161 Y C 0.875 176.801 175.900 0.043 0.000 1.151 161 Y CA -0.251 57.904 58.100 0.090 0.000 1.238 161 Y CB 0.341 38.878 38.460 0.127 0.000 1.179 161 Y HN 0.118 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.158 0.000 2.780 162 K HA 0.000 4.323 4.320 0.005 0.000 0.191 162 K CA 0.000 56.340 56.287 0.089 0.000 0.838 162 K CB 0.000 32.555 32.500 0.091 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543