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 1c6t_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 TTFRTGTWDA 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 0.000 175.795 176.300 -0.842 0.000 1.140 1 M CA 0.000 54.786 55.300 -0.857 0.000 0.988 1 M CB 0.000 31.700 32.600 -1.501 0.000 1.302 2 N N 2.060 120.343 118.700 -0.696 0.000 2.934 2 N HA 0.466 5.205 4.740 -0.001 0.000 0.253 2 N C -0.091 175.259 175.510 -0.267 0.000 1.466 2 N CA -0.613 52.245 53.050 -0.321 0.000 0.858 2 N CB 0.315 38.771 38.487 -0.052 0.000 1.459 2 N HN 0.655 nan 8.380 nan 0.000 0.532 3 I N -0.183 120.342 120.570 -0.075 0.000 2.194 3 I HA -0.094 4.075 4.170 -0.001 0.000 0.246 3 I C 1.232 177.191 176.117 -0.263 0.000 1.093 3 I CA 1.571 62.769 61.300 -0.170 0.000 1.355 3 I CB -0.482 37.386 38.000 -0.220 0.000 1.046 3 I HN 0.596 nan 8.210 nan 0.000 0.413 4 F N 1.026 120.902 119.950 -0.125 0.000 2.075 4 F HA -0.193 4.334 4.527 -0.001 0.000 0.297 4 F C 2.542 178.384 175.800 0.071 0.000 1.113 4 F CA 2.048 60.029 58.000 -0.033 0.000 1.218 4 F CB -0.817 38.147 39.000 -0.060 0.000 0.984 4 F HN 0.126 nan 8.300 nan 0.000 0.472 5 E N -0.274 119.998 120.200 0.119 0.000 2.110 5 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 5 E C 2.204 178.745 176.600 -0.099 0.000 0.988 5 E CA 1.260 57.654 56.400 -0.011 0.000 0.804 5 E CB -0.293 29.324 29.700 -0.139 0.000 0.745 5 E HN 0.430 nan 8.360 nan 0.000 0.458 6 M N 0.598 120.054 119.600 -0.239 0.000 2.132 6 M HA -0.143 4.336 4.480 -0.001 0.000 0.263 6 M C 2.019 178.239 176.300 -0.133 0.000 1.065 6 M CA 1.388 56.472 55.300 -0.361 0.000 1.122 6 M CB 0.089 32.405 32.600 -0.472 0.000 1.365 6 M HN 0.121 nan 8.290 nan 0.000 0.411 7 L N -0.330 120.839 121.223 -0.089 0.000 2.156 7 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 7 L C 2.543 179.369 176.870 -0.073 0.000 1.095 7 L CA 0.864 55.653 54.840 -0.085 0.000 0.770 7 L CB -0.520 41.401 42.059 -0.230 0.000 0.914 7 L HN 0.316 nan 8.230 nan 0.000 0.439 8 R N 0.699 121.182 120.500 -0.030 0.000 2.152 8 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 8 R C 1.992 178.261 176.300 -0.051 0.000 1.117 8 R CA 1.443 57.467 56.100 -0.125 0.000 0.981 8 R CB -0.322 29.949 30.300 -0.048 0.000 0.870 8 R HN 0.288 nan 8.270 nan 0.000 0.451 9 I N 0.191 120.771 120.570 0.016 0.000 2.277 9 I HA -0.193 3.976 4.170 -0.001 0.000 0.243 9 I C 1.389 177.556 176.117 0.083 0.000 1.094 9 I CA 1.276 62.617 61.300 0.068 0.000 1.393 9 I CB -0.211 37.889 38.000 0.166 0.000 1.078 9 I HN 0.173 nan 8.210 nan 0.000 0.417 10 D N 0.440 120.915 120.400 0.125 0.000 2.178 10 D HA -0.137 4.503 4.640 -0.001 0.000 0.202 10 D C 2.032 178.383 176.300 0.085 0.000 0.974 10 D CA 1.076 55.153 54.000 0.128 0.000 0.841 10 D CB 0.021 40.928 40.800 0.179 0.000 0.953 10 D HN 0.309 nan 8.370 nan 0.000 0.478 11 E N -0.234 119.994 120.200 0.046 0.000 2.340 11 E HA 0.226 4.575 4.350 -0.001 0.000 0.198 11 E C 1.311 177.918 176.600 0.010 0.000 0.961 11 E CA 0.505 56.942 56.400 0.061 0.000 0.905 11 E CB 0.661 30.394 29.700 0.054 0.000 0.884 11 E HN 0.187 nan 8.360 nan 0.000 0.491 12 G N 1.419 110.194 108.800 -0.043 0.000 2.782 12 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.228 12 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.228 12 G C -1.052 173.791 174.900 -0.094 0.000 1.372 12 G CA -0.156 44.900 45.100 -0.073 0.000 0.862 12 G HN 0.164 nan 8.290 nan 0.000 0.547 13 L N -0.120 121.045 121.223 -0.097 0.000 2.438 13 L HA 0.911 5.250 4.340 -0.001 0.000 0.270 13 L C -0.139 176.686 176.870 -0.074 0.000 0.972 13 L CA -0.764 54.033 54.840 -0.072 0.000 0.831 13 L CB 1.777 43.796 42.059 -0.066 0.000 1.273 13 L HN 0.823 nan 8.230 nan 0.000 0.405 14 R N 5.357 125.843 120.500 -0.024 0.000 2.533 14 R HA 0.461 4.800 4.340 -0.001 0.000 0.288 14 R C 0.029 176.391 176.300 0.104 0.000 1.039 14 R CA -0.678 55.410 56.100 -0.021 0.000 0.909 14 R CB 1.882 32.039 30.300 -0.238 0.000 1.195 14 R HN 0.722 nan 8.270 nan 0.000 0.438 15 L N 1.730 122.995 121.223 0.070 0.000 2.558 15 L HA 0.133 4.472 4.340 -0.001 0.000 0.225 15 L C 0.219 177.146 176.870 0.094 0.000 1.128 15 L CA 0.737 55.622 54.840 0.075 0.000 0.868 15 L CB -0.174 41.909 42.059 0.041 0.000 1.006 15 L HN 0.305 nan 8.230 nan 0.000 0.454 16 K N 0.588 121.065 120.400 0.129 0.000 2.328 16 K HA 0.465 4.784 4.320 -0.001 0.000 0.246 16 K C -0.329 176.395 176.600 0.205 0.000 0.955 16 K CA -0.980 55.382 56.287 0.126 0.000 0.817 16 K CB 2.354 34.914 32.500 0.099 0.000 1.208 16 K HN -0.130 nan 8.250 nan 0.000 0.432 17 I N 2.588 123.239 120.570 0.135 0.000 2.845 17 I HA -0.144 4.025 4.170 -0.001 0.000 0.296 17 I C 0.046 176.307 176.117 0.241 0.000 1.216 17 I CA 0.536 61.911 61.300 0.126 0.000 1.438 17 I CB -0.282 37.732 38.000 0.023 0.000 1.342 17 I HN 0.568 nan 8.210 nan 0.000 0.577 18 Y N 4.276 124.679 120.300 0.172 0.000 2.677 18 Y HA 0.669 5.218 4.550 -0.002 0.000 0.334 18 Y C -1.212 174.795 175.900 0.177 0.000 1.154 18 Y CA -1.558 56.636 58.100 0.156 0.000 1.070 18 Y CB 0.976 39.492 38.460 0.093 0.000 1.294 18 Y HN 0.266 nan 8.280 nan 0.000 0.475 19 K N 1.739 122.273 120.400 0.223 0.000 2.164 19 K HA 0.252 4.571 4.320 -0.001 0.000 0.258 19 K C -0.981 175.690 176.600 0.119 0.000 0.951 19 K CA -0.883 55.410 56.287 0.011 0.000 0.844 19 K CB 1.464 33.912 32.500 -0.086 0.000 1.099 19 K HN 0.854 nan 8.250 nan 0.000 0.435 20 D N 0.066 120.469 120.400 0.005 0.000 2.425 20 D HA -0.071 4.568 4.640 -0.001 0.000 0.274 20 D C 1.172 177.492 176.300 0.033 0.000 1.242 20 D CA -0.150 53.915 54.000 0.107 0.000 1.060 20 D CB -0.166 40.689 40.800 0.092 0.000 1.112 20 D HN 0.565 nan 8.370 nan 0.000 0.561 21 T N -2.967 111.615 114.554 0.047 0.000 2.929 21 T HA -0.133 4.216 4.350 -0.001 0.000 0.271 21 T C 0.926 175.577 174.700 -0.082 0.000 1.085 21 T CA 0.977 63.078 62.100 0.002 0.000 1.125 21 T CB -0.258 68.629 68.868 0.032 0.000 0.874 21 T HN 0.424 nan 8.240 nan 0.000 0.494 22 E N 0.652 120.744 120.200 -0.180 0.000 2.481 22 E HA 0.288 4.637 4.350 -0.001 0.000 0.198 22 E C 1.529 177.750 176.600 -0.631 0.000 1.027 22 E CA 0.473 56.635 56.400 -0.397 0.000 0.900 22 E CB 0.330 29.711 29.700 -0.531 0.000 0.993 22 E HN 0.706 nan 8.360 nan 0.000 0.482 23 G N 1.251 109.796 108.800 -0.425 0.000 2.141 23 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.242 23 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.242 23 G C -0.294 174.353 174.900 -0.422 0.000 0.982 23 G CA -0.025 44.844 45.100 -0.386 0.000 0.662 23 G HN 0.152 nan 8.290 nan 0.000 0.527 24 Y N -0.495 119.699 120.300 -0.176 0.000 2.387 24 Y HA 0.659 5.208 4.550 -0.002 0.000 0.330 24 Y C 0.647 176.404 175.900 -0.238 0.000 1.133 24 Y CA -2.141 55.819 58.100 -0.232 0.000 1.152 24 Y CB 0.529 38.914 38.460 -0.124 0.000 1.215 24 Y HN 0.135 nan 8.280 nan 0.000 0.466 25 Y N 1.326 121.682 120.300 0.093 0.000 2.650 25 Y HA 0.239 4.788 4.550 -0.002 0.000 0.331 25 Y C 0.593 176.410 175.900 -0.139 0.000 1.165 25 Y CA 0.145 58.218 58.100 -0.045 0.000 1.473 25 Y CB -0.173 38.276 38.460 -0.019 0.000 1.224 25 Y HN 0.510 nan 8.280 nan 0.000 0.533 26 T N 4.587 119.037 114.554 -0.174 0.000 2.883 26 T HA 0.731 5.080 4.350 -0.001 0.000 0.296 26 T C -1.116 173.348 174.700 -0.393 0.000 1.117 26 T CA -0.738 61.153 62.100 -0.348 0.000 1.006 26 T CB 2.157 70.651 68.868 -0.623 0.000 1.191 26 T HN 0.512 nan 8.240 nan 0.000 0.508 27 I N -0.537 119.989 120.570 -0.074 0.000 3.102 27 I HA 0.586 4.755 4.170 -0.001 0.000 0.310 27 I C 0.577 176.866 176.117 0.286 0.000 1.246 27 I CA 0.274 61.657 61.300 0.139 0.000 0.979 27 I CB 1.641 39.718 38.000 0.129 0.000 1.267 27 I HN 0.914 nan 8.210 nan 0.000 0.451 28 G N 4.196 113.168 108.800 0.286 0.000 2.531 28 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.274 28 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.274 28 G C -0.112 174.902 174.900 0.189 0.000 1.159 28 G CA 0.322 45.537 45.100 0.192 0.000 0.969 28 G HN 0.731 nan 8.290 nan 0.000 0.554 29 I N 2.700 123.337 120.570 0.111 0.000 2.325 29 I HA 0.475 4.644 4.170 -0.001 0.000 0.285 29 I C 1.415 177.668 176.117 0.227 0.000 1.128 29 I CA 0.770 62.056 61.300 -0.023 0.000 1.261 29 I CB 0.162 37.825 38.000 -0.561 0.000 1.529 29 I HN 1.802 nan 8.210 nan 0.000 0.557 30 G N 2.521 111.524 108.800 0.337 0.000 2.198 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G C 0.152 175.219 174.900 0.277 0.000 1.025 30 G CA 0.029 45.358 45.100 0.381 0.000 0.769 30 G HN 0.747 nan 8.290 nan 0.000 0.507 31 H N -0.281 118.884 119.070 0.160 0.000 2.969 31 H HA 0.525 5.080 4.556 -0.002 0.000 0.269 31 H C 0.788 176.113 175.328 -0.006 0.000 1.223 31 H CA -0.800 55.286 56.048 0.064 0.000 1.400 31 H CB 0.248 30.071 29.762 0.100 0.000 1.500 31 H HN 0.415 nan 8.280 nan 0.000 0.486 32 L N 5.266 126.238 121.223 -0.417 0.000 2.540 32 L HA 0.006 4.345 4.340 -0.001 0.000 0.276 32 L C -0.153 176.514 176.870 -0.337 0.000 1.212 32 L CA 0.564 55.226 54.840 -0.297 0.000 0.893 32 L CB 0.311 42.234 42.059 -0.226 0.000 1.138 32 L HN 0.855 nan 8.230 nan 0.000 0.491 33 L N 3.227 124.376 121.223 -0.125 0.000 2.286 33 L HA 0.285 4.624 4.340 -0.001 0.000 0.203 33 L C 0.804 177.645 176.870 -0.050 0.000 1.068 33 L CA 0.641 55.454 54.840 -0.044 0.000 0.811 33 L CB 0.022 42.111 42.059 0.050 0.000 0.989 33 L HN 0.807 nan 8.230 nan 0.000 0.467 34 T N -1.704 112.828 114.554 -0.038 0.000 2.893 34 T HA 0.195 4.544 4.350 -0.001 0.000 0.337 34 T C -0.470 174.150 174.700 -0.134 0.000 1.587 34 T CA -0.653 61.409 62.100 -0.063 0.000 1.066 34 T CB 1.382 70.258 68.868 0.014 0.000 1.414 34 T HN -0.002 nan 8.240 nan 0.000 0.488 35 K N 1.112 121.347 120.400 -0.275 0.000 2.444 35 K HA 0.179 4.498 4.320 -0.001 0.000 0.193 35 K C 0.946 177.480 176.600 -0.109 0.000 1.024 35 K CA -0.077 55.906 56.287 -0.507 0.000 1.077 35 K CB 0.319 32.377 32.500 -0.736 0.000 0.833 35 K HN 0.437 nan 8.250 nan 0.000 0.517 36 S N 2.016 117.711 115.700 -0.009 0.000 2.564 36 S HA 0.109 4.578 4.470 -0.001 0.000 0.278 36 S C -1.832 172.866 174.600 0.163 0.000 1.333 36 S CA -1.352 56.890 58.200 0.070 0.000 1.048 36 S CB 0.848 64.084 63.200 0.060 0.000 0.900 36 S HN -0.104 nan 8.310 nan 0.000 0.505 37 P HA 0.043 nan 4.420 nan 0.000 0.230 37 P C 0.109 177.594 177.300 0.309 0.000 1.158 37 P CA 0.432 63.626 63.100 0.158 0.000 0.769 37 P CB 0.040 31.797 31.700 0.095 0.000 0.807 38 S N -0.163 115.690 115.700 0.256 0.000 2.489 38 S HA 0.175 4.644 4.470 -0.001 0.000 0.277 38 S C 1.010 175.660 174.600 0.084 0.000 1.230 38 S CA -0.696 57.613 58.200 0.181 0.000 1.053 38 S CB 0.165 63.410 63.200 0.075 0.000 0.955 38 S HN -0.105 nan 8.310 nan 0.000 0.488 39 L N 5.923 127.112 121.223 -0.058 0.000 2.156 39 L HA 0.068 4.407 4.340 -0.001 0.000 0.208 39 L C 1.912 178.623 176.870 -0.265 0.000 1.095 39 L CA 1.658 56.235 54.840 -0.438 0.000 0.770 39 L CB -0.541 41.308 42.059 -0.349 0.000 0.914 39 L HN 0.690 nan 8.230 nan 0.000 0.439 40 N N 0.248 118.878 118.700 -0.117 0.000 2.188 40 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 40 N C 1.828 177.295 175.510 -0.071 0.000 1.018 40 N CA 1.396 54.398 53.050 -0.080 0.000 0.858 40 N CB -0.254 38.211 38.487 -0.038 0.000 0.989 40 N HN 0.527 nan 8.380 nan 0.000 0.426 41 A N 1.326 124.115 122.820 -0.052 0.000 1.902 41 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 41 A C 2.419 179.974 177.584 -0.048 0.000 1.181 41 A CA 1.812 53.833 52.037 -0.028 0.000 0.623 41 A CB -0.732 18.274 19.000 0.009 0.000 0.818 41 A HN 0.311 nan 8.150 nan 0.000 0.443 42 A N -0.242 122.514 122.820 -0.107 0.000 1.902 42 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 42 A C 2.107 179.628 177.584 -0.106 0.000 1.181 42 A CA 1.899 53.862 52.037 -0.123 0.000 0.623 42 A CB -0.420 18.373 19.000 -0.345 0.000 0.818 42 A HN 0.544 nan 8.150 nan 0.000 0.443 43 K N -0.481 119.840 120.400 -0.131 0.000 2.097 43 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 43 K C 2.449 179.023 176.600 -0.044 0.000 1.050 43 K CA 1.283 57.520 56.287 -0.083 0.000 0.938 43 K CB -0.174 32.277 32.500 -0.081 0.000 0.718 43 K HN 0.470 nan 8.250 nan 0.000 0.442 44 S N 0.961 116.636 115.700 -0.041 0.000 2.355 44 S HA -0.148 4.321 4.470 -0.001 0.000 0.222 44 S C 1.803 176.397 174.600 -0.010 0.000 1.031 44 S CA 1.154 59.341 58.200 -0.022 0.000 0.993 44 S CB -0.079 63.109 63.200 -0.020 0.000 0.859 44 S HN 0.188 nan 8.310 nan 0.000 0.453 45 E N 0.887 121.083 120.200 -0.006 0.000 2.110 45 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 45 E C 2.078 178.695 176.600 0.028 0.000 0.988 45 E CA 0.793 57.202 56.400 0.014 0.000 0.804 45 E CB -0.617 29.095 29.700 0.020 0.000 0.745 45 E HN 0.472 nan 8.360 nan 0.000 0.458 46 L N 1.995 123.229 121.223 0.018 0.000 2.012 46 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 46 L C 1.491 178.366 176.870 0.009 0.000 1.073 46 L CA 1.959 56.813 54.840 0.023 0.000 0.748 46 L CB -0.554 41.510 42.059 0.008 0.000 0.891 46 L HN -0.087 nan 8.230 nan 0.000 0.431 47 D N -0.543 119.857 120.400 0.001 0.000 2.144 47 D HA -0.205 4.435 4.640 -0.001 0.000 0.200 47 D C 2.149 178.449 176.300 0.000 0.000 0.978 47 D CA 1.281 55.280 54.000 -0.002 0.000 0.833 47 D CB -0.053 40.743 40.800 -0.006 0.000 0.961 47 D HN 0.413 nan 8.370 nan 0.000 0.470 48 K N 0.641 121.044 120.400 0.004 0.000 2.057 48 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 48 K C 1.948 178.554 176.600 0.009 0.000 1.050 48 K CA 1.249 57.541 56.287 0.007 0.000 0.935 48 K CB -0.011 32.495 32.500 0.010 0.000 0.715 48 K HN 0.020 nan 8.250 nan 0.000 0.439 49 A N 0.953 123.781 122.820 0.014 0.000 1.930 49 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 49 A C 1.919 179.492 177.584 -0.019 0.000 1.175 49 A CA 1.113 53.152 52.037 0.004 0.000 0.627 49 A CB -0.289 18.716 19.000 0.009 0.000 0.815 49 A HN 0.302 nan 8.150 nan 0.000 0.443 50 I N -1.647 118.914 120.570 -0.015 0.000 2.703 50 I HA 0.126 4.295 4.170 -0.001 0.000 0.259 50 I C 1.760 177.873 176.117 -0.007 0.000 1.151 50 I CA 1.377 62.668 61.300 -0.015 0.000 1.470 50 I CB -1.495 36.497 38.000 -0.012 0.000 1.112 50 I HN 0.517 nan 8.210 nan 0.000 0.437 51 G N 2.830 111.627 108.800 -0.004 0.000 2.142 51 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.225 51 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.225 51 G C 0.309 175.208 174.900 -0.002 0.000 1.015 51 G CA 0.380 45.479 45.100 -0.002 0.000 0.716 51 G HN 0.621 nan 8.290 nan 0.000 0.508 52 R N -2.236 118.263 120.500 -0.002 0.000 2.741 52 R HA 0.502 4.841 4.340 -0.001 0.000 0.274 52 R C -1.223 175.076 176.300 -0.003 0.000 1.029 52 R CA -0.986 55.113 56.100 -0.002 0.000 0.880 52 R CB 0.140 30.439 30.300 -0.001 0.000 1.264 52 R HN 0.028 nan 8.270 nan 0.000 0.465 53 N N 0.492 119.191 118.700 -0.003 0.000 2.439 53 N HA 0.081 4.820 4.740 -0.001 0.000 0.243 53 N C 0.501 176.009 175.510 -0.004 0.000 1.088 53 N CA 0.151 53.198 53.050 -0.004 0.000 0.940 53 N CB 1.327 39.811 38.487 -0.004 0.000 1.180 53 N HN 0.666 nan 8.380 nan 0.000 0.505 54 T N 0.087 114.638 114.554 -0.004 0.000 3.057 54 T HA 0.040 4.389 4.350 -0.001 0.000 0.254 54 T C 0.912 175.610 174.700 -0.003 0.000 1.094 54 T CA 0.037 62.136 62.100 -0.001 0.000 1.088 54 T CB -0.136 68.732 68.868 0.000 0.000 0.934 54 T HN 0.511 nan 8.240 nan 0.000 0.497 55 N N 0.803 119.498 118.700 -0.008 0.000 2.741 55 N HA -0.172 4.567 4.740 -0.001 0.000 0.250 55 N C 0.987 176.491 175.510 -0.010 0.000 1.115 55 N CA 1.498 54.542 53.050 -0.010 0.000 0.724 55 N CB -1.534 36.950 38.487 -0.005 0.000 1.090 55 N HN 1.145 nan 8.380 nan 0.000 0.558 56 G N -2.817 105.977 108.800 -0.011 0.000 2.175 56 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.244 56 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.244 56 G C 0.139 175.049 174.900 0.017 0.000 0.982 56 G CA 0.750 45.846 45.100 -0.008 0.000 0.641 56 G HN 1.626 nan 8.290 nan 0.000 0.527 57 V N -0.658 119.266 119.914 0.017 0.000 2.876 57 V HA 0.920 5.039 4.120 -0.001 0.000 0.312 57 V C 0.012 176.120 176.094 0.024 0.000 1.085 57 V CA -0.702 61.615 62.300 0.028 0.000 0.945 57 V CB 2.095 33.934 31.823 0.027 0.000 1.017 57 V HN 1.166 nan 8.190 nan 0.000 0.428 58 I N 1.118 121.707 120.570 0.032 0.000 3.239 58 I HA 0.891 5.061 4.170 -0.001 0.000 0.314 58 I C 0.230 176.361 176.117 0.024 0.000 1.126 58 I CA -0.481 60.834 61.300 0.024 0.000 0.973 58 I CB 2.260 40.275 38.000 0.026 0.000 1.252 58 I HN 0.867 nan 8.210 nan 0.000 0.463 59 T N -1.173 113.392 114.554 0.018 0.000 2.847 59 T HA 0.282 4.631 4.350 -0.001 0.000 0.279 59 T C 0.796 175.509 174.700 0.021 0.000 0.984 59 T CA -0.407 61.703 62.100 0.017 0.000 0.988 59 T CB 1.698 70.573 68.868 0.012 0.000 1.040 59 T HN 0.917 nan 8.240 nan 0.000 0.528 60 K N 0.202 120.613 120.400 0.018 0.000 2.063 60 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 60 K C 1.421 178.038 176.600 0.028 0.000 1.048 60 K CA 1.917 58.217 56.287 0.020 0.000 0.928 60 K CB -0.322 32.186 32.500 0.012 0.000 0.713 60 K HN 0.618 nan 8.250 nan 0.000 0.442 61 D N 0.700 121.113 120.400 0.022 0.000 2.117 61 D HA -0.138 4.501 4.640 -0.001 0.000 0.197 61 D C 1.715 178.034 176.300 0.031 0.000 0.987 61 D CA 1.175 55.189 54.000 0.024 0.000 0.829 61 D CB -0.057 40.751 40.800 0.014 0.000 0.961 61 D HN 0.373 nan 8.370 nan 0.000 0.460 62 E N 0.434 120.648 120.200 0.024 0.000 2.077 62 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 62 E C 2.093 178.710 176.600 0.028 0.000 0.989 62 E CA 0.972 57.383 56.400 0.018 0.000 0.800 62 E CB -0.037 29.669 29.700 0.010 0.000 0.746 62 E HN 0.190 nan 8.360 nan 0.000 0.452 63 A N 1.338 124.182 122.820 0.041 0.000 1.902 63 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 63 A C 1.933 179.588 177.584 0.119 0.000 1.181 63 A CA 1.604 53.679 52.037 0.063 0.000 0.623 63 A CB -0.447 18.586 19.000 0.056 0.000 0.818 63 A HN 0.168 nan 8.150 nan 0.000 0.443 64 E N -0.642 119.630 120.200 0.120 0.000 2.110 64 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 64 E C 2.087 178.808 176.600 0.203 0.000 0.988 64 E CA 1.331 57.849 56.400 0.197 0.000 0.804 64 E CB -0.096 29.679 29.700 0.124 0.000 0.745 64 E HN 0.649 nan 8.360 nan 0.000 0.458 65 K N 0.841 121.309 120.400 0.114 0.000 2.026 65 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 65 K C 2.114 178.777 176.600 0.104 0.000 1.048 65 K CA 1.014 57.351 56.287 0.083 0.000 0.929 65 K CB -0.060 32.463 32.500 0.038 0.000 0.713 65 K HN 0.073 nan 8.250 nan 0.000 0.439 66 L N 0.150 121.420 121.223 0.079 0.000 2.042 66 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 66 L C 2.476 179.493 176.870 0.246 0.000 1.076 66 L CA 1.138 56.000 54.840 0.036 0.000 0.749 66 L CB -0.546 41.424 42.059 -0.148 0.000 0.893 66 L HN 0.245 nan 8.230 nan 0.000 0.432 67 F N 1.405 121.446 119.950 0.152 0.000 2.102 67 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 67 F C 2.464 178.447 175.800 0.305 0.000 1.105 67 F CA 1.432 59.594 58.000 0.269 0.000 1.239 67 F CB -0.594 38.550 39.000 0.239 0.000 0.991 67 F HN 0.110 nan 8.300 nan 0.000 0.474 68 N N 0.556 119.395 118.700 0.231 0.000 2.069 68 N HA -0.207 4.532 4.740 -0.001 0.000 0.191 68 N C 1.876 177.459 175.510 0.122 0.000 1.031 68 N CA 1.702 54.841 53.050 0.149 0.000 0.852 68 N CB -0.556 37.989 38.487 0.096 0.000 1.018 68 N HN 0.517 nan 8.380 nan 0.000 0.423 69 Q N 0.287 120.162 119.800 0.126 0.000 2.124 69 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 69 Q C 1.091 177.162 176.000 0.119 0.000 0.977 69 Q CA 1.119 56.982 55.803 0.100 0.000 0.850 69 Q CB -0.004 28.785 28.738 0.085 0.000 0.901 69 Q HN 0.339 nan 8.270 nan 0.000 0.429 70 D N -0.212 120.306 120.400 0.197 0.000 2.144 70 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 70 D C 1.932 178.362 176.300 0.217 0.000 0.978 70 D CA 0.742 54.875 54.000 0.221 0.000 0.833 70 D CB -0.037 40.981 40.800 0.363 0.000 0.961 70 D HN 0.042 nan 8.370 nan 0.000 0.470 71 V N 1.187 121.182 119.914 0.134 0.000 2.307 71 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 71 V C 2.186 178.261 176.094 -0.031 0.000 1.045 71 V CA 1.608 63.874 62.300 -0.058 0.000 1.024 71 V CB -0.351 31.114 31.823 -0.595 0.000 0.651 71 V HN 0.100 nan 8.190 nan 0.000 0.449 72 D N 0.513 120.917 120.400 0.008 0.000 2.106 72 D HA -0.193 4.446 4.640 -0.001 0.000 0.191 72 D C 2.175 178.479 176.300 0.006 0.000 0.997 72 D CA 1.917 55.928 54.000 0.018 0.000 0.834 72 D CB -0.145 40.681 40.800 0.043 0.000 0.956 72 D HN 0.372 nan 8.370 nan 0.000 0.448 73 A N 0.627 123.458 122.820 0.020 0.000 1.933 73 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 73 A C 2.406 179.982 177.584 -0.013 0.000 1.175 73 A CA 2.561 54.599 52.037 0.003 0.000 0.628 73 A CB -0.919 18.086 19.000 0.008 0.000 0.814 73 A HN 0.327 nan 8.150 nan 0.000 0.444 74 A N -0.539 122.286 122.820 0.008 0.000 1.877 74 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 74 A C 2.239 179.795 177.584 -0.048 0.000 1.186 74 A CA 1.861 53.902 52.037 0.007 0.000 0.620 74 A CB -0.993 18.067 19.000 0.100 0.000 0.822 74 A HN 0.411 nan 8.150 nan 0.000 0.443 75 V N -0.141 119.735 119.914 -0.064 0.000 2.295 75 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 75 V C 2.644 178.641 176.094 -0.161 0.000 1.049 75 V CA 2.314 64.530 62.300 -0.141 0.000 1.024 75 V CB -0.827 30.941 31.823 -0.091 0.000 0.648 75 V HN 0.520 nan 8.190 nan 0.000 0.447 76 R N 0.051 120.497 120.500 -0.091 0.000 2.081 76 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 76 R C 2.474 178.724 176.300 -0.083 0.000 1.131 76 R CA 1.483 57.536 56.100 -0.077 0.000 0.960 76 R CB -0.828 29.448 30.300 -0.041 0.000 0.856 76 R HN 0.601 nan 8.270 nan 0.000 0.436 77 G N 0.819 109.574 108.800 -0.074 0.000 2.422 77 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.218 77 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.218 77 G C 1.423 176.270 174.900 -0.088 0.000 1.146 77 G CA 0.528 45.587 45.100 -0.068 0.000 0.769 77 G HN 0.178 nan 8.290 nan 0.000 0.547 78 I N 0.315 120.805 120.570 -0.134 0.000 2.226 78 I HA -0.112 4.057 4.170 -0.001 0.000 0.245 78 I C 2.551 178.558 176.117 -0.183 0.000 1.100 78 I CA 0.777 61.972 61.300 -0.175 0.000 1.374 78 I CB -0.079 37.718 38.000 -0.340 0.000 1.057 78 I HN 0.123 nan 8.210 nan 0.000 0.413 79 L N -0.110 120.983 121.223 -0.216 0.000 2.291 79 L HA -0.102 4.237 4.340 -0.001 0.000 0.214 79 L C 2.238 179.061 176.870 -0.080 0.000 1.120 79 L CA 0.873 55.620 54.840 -0.155 0.000 0.799 79 L CB -0.440 41.534 42.059 -0.142 0.000 0.925 79 L HN 0.164 nan 8.230 nan 0.000 0.446 80 R N -0.471 119.987 120.500 -0.070 0.000 2.317 80 R HA 0.076 4.415 4.340 -0.001 0.000 0.208 80 R C 0.516 176.796 176.300 -0.033 0.000 0.914 80 R CA -0.106 55.968 56.100 -0.042 0.000 1.060 80 R CB 0.003 30.280 30.300 -0.038 0.000 1.015 80 R HN 0.224 nan 8.270 nan 0.000 0.498 81 N N 0.566 119.243 118.700 -0.038 0.000 2.419 81 N HA 0.120 4.859 4.740 -0.001 0.000 0.277 81 N C 0.399 175.902 175.510 -0.011 0.000 1.006 81 N CA 0.061 53.097 53.050 -0.023 0.000 0.923 81 N CB 1.819 40.291 38.487 -0.024 0.000 1.140 81 N HN -0.013 nan 8.380 nan 0.000 0.488 82 A N 4.667 127.484 122.820 -0.005 0.000 2.019 82 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 82 A C 1.810 179.400 177.584 0.009 0.000 1.164 82 A CA 1.197 53.236 52.037 0.003 0.000 0.644 82 A CB -0.048 18.953 19.000 0.002 0.000 0.805 82 A HN 0.702 nan 8.150 nan 0.000 0.449 83 K N -0.532 119.874 120.400 0.010 0.000 2.243 83 K HA 0.178 4.498 4.320 -0.001 0.000 0.201 83 K C 1.713 178.328 176.600 0.024 0.000 1.051 83 K CA 0.565 56.862 56.287 0.017 0.000 0.970 83 K CB -0.215 32.296 32.500 0.018 0.000 0.755 83 K HN 0.517 nan 8.250 nan 0.000 0.465 84 L N 0.720 121.954 121.223 0.020 0.000 2.168 84 L HA -0.004 4.335 4.340 -0.001 0.000 0.203 84 L C 2.602 179.510 176.870 0.063 0.000 1.078 84 L CA 0.700 55.560 54.840 0.034 0.000 0.780 84 L CB -0.355 41.709 42.059 0.008 0.000 0.939 84 L HN 0.061 nan 8.230 nan 0.000 0.451 85 K N 0.678 121.099 120.400 0.034 0.000 2.074 85 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 85 K C -0.647 176.026 176.600 0.122 0.000 1.048 85 K CA 1.670 57.993 56.287 0.060 0.000 0.926 85 K CB -0.770 31.742 32.500 0.020 0.000 0.713 85 K HN 0.164 nan 8.250 nan 0.000 0.444 86 P HA -0.125 nan 4.420 nan 0.000 0.218 86 P C 1.354 178.709 177.300 0.093 0.000 1.149 86 P CA 1.020 64.167 63.100 0.077 0.000 0.817 86 P CB 0.009 31.736 31.700 0.045 0.000 0.785 87 V N -1.063 118.913 119.914 0.104 0.000 2.307 87 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 87 V C 2.537 178.717 176.094 0.143 0.000 1.045 87 V CA 1.646 64.008 62.300 0.104 0.000 1.024 87 V CB -1.483 30.391 31.823 0.086 0.000 0.651 87 V HN -0.010 nan 8.190 nan 0.000 0.449 88 Y N 1.498 121.828 120.300 0.050 0.000 2.145 88 Y HA -0.242 4.306 4.550 -0.003 0.000 0.286 88 Y C 2.353 178.284 175.900 0.051 0.000 1.145 88 Y CA 2.095 60.229 58.100 0.057 0.000 1.148 88 Y CB -0.263 38.221 38.460 0.040 0.000 0.981 88 Y HN 0.290 nan 8.280 nan 0.000 0.507 89 D N -0.721 119.818 120.400 0.232 0.000 2.218 89 D HA -0.154 4.485 4.640 -0.001 0.000 0.204 89 D C 2.345 178.662 176.300 0.027 0.000 0.976 89 D CA 1.477 55.544 54.000 0.112 0.000 0.853 89 D CB -0.415 40.460 40.800 0.125 0.000 0.939 89 D HN 0.470 nan 8.370 nan 0.000 0.481 90 S N -0.645 115.080 115.700 0.041 0.000 2.522 90 S HA 0.003 4.472 4.470 -0.001 0.000 0.227 90 S C 0.932 175.559 174.600 0.044 0.000 0.986 90 S CA -0.081 58.142 58.200 0.038 0.000 0.929 90 S CB -0.145 63.083 63.200 0.047 0.000 0.769 90 S HN 0.093 nan 8.310 nan 0.000 0.529 91 L N 2.762 123.984 121.223 -0.002 0.000 2.399 91 L HA 0.393 4.732 4.340 -0.001 0.000 0.265 91 L C 0.526 177.353 176.870 -0.071 0.000 1.089 91 L CA -0.975 53.870 54.840 0.008 0.000 0.802 91 L CB 0.660 42.701 42.059 -0.030 0.000 1.180 91 L HN 0.384 nan 8.230 nan 0.000 0.454 92 D N 1.073 121.439 120.400 -0.057 0.000 2.377 92 D HA 0.081 4.721 4.640 -0.001 0.000 0.245 92 D C 0.752 176.957 176.300 -0.158 0.000 1.196 92 D CA -0.138 53.804 54.000 -0.096 0.000 0.962 92 D CB 1.457 42.195 40.800 -0.104 0.000 1.127 92 D HN 0.574 nan 8.370 nan 0.000 0.471 93 A N 0.907 123.647 122.820 -0.132 0.000 1.908 93 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 93 A C 2.382 179.864 177.584 -0.170 0.000 1.181 93 A CA 1.557 53.522 52.037 -0.119 0.000 0.627 93 A CB -0.914 18.064 19.000 -0.036 0.000 0.818 93 A HN 0.453 nan 8.150 nan 0.000 0.445 94 V N 0.076 119.823 119.914 -0.278 0.000 2.261 94 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 94 V C 2.634 178.409 176.094 -0.531 0.000 1.047 94 V CA 2.311 64.273 62.300 -0.562 0.000 1.015 94 V CB -0.824 30.546 31.823 -0.755 0.000 0.642 94 V HN 0.548 nan 8.190 nan 0.000 0.446 95 R N -0.341 119.917 120.500 -0.403 0.000 2.120 95 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 95 R C 2.482 178.663 176.300 -0.199 0.000 1.123 95 R CA 1.299 57.219 56.100 -0.301 0.000 0.975 95 R CB -0.387 29.825 30.300 -0.147 0.000 0.866 95 R HN 0.487 nan 8.270 nan 0.000 0.446 96 R N 0.392 120.767 120.500 -0.209 0.000 2.105 96 R HA -0.111 4.228 4.340 -0.001 0.000 0.239 96 R C 2.329 178.596 176.300 -0.055 0.000 1.135 96 R CA 1.451 57.425 56.100 -0.209 0.000 0.967 96 R CB -0.345 29.694 30.300 -0.435 0.000 0.861 96 R HN 0.219 nan 8.270 nan 0.000 0.442 97 A N 1.040 123.790 122.820 -0.117 0.000 1.930 97 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 97 A C 2.337 179.832 177.584 -0.148 0.000 1.175 97 A CA 1.556 53.560 52.037 -0.056 0.000 0.627 97 A CB -0.526 18.518 19.000 0.075 0.000 0.815 97 A HN 0.397 nan 8.150 nan 0.000 0.443 98 A N -0.675 121.922 122.820 -0.371 0.000 1.933 98 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 98 A C 2.094 179.474 177.584 -0.341 0.000 1.175 98 A CA 1.677 53.355 52.037 -0.598 0.000 0.628 98 A CB -0.498 17.566 19.000 -1.560 0.000 0.814 98 A HN 0.571 nan 8.150 nan 0.000 0.444 99 L N -0.146 121.033 121.223 -0.072 0.000 2.109 99 L HA -0.014 4.325 4.340 -0.001 0.000 0.207 99 L C 2.178 179.124 176.870 0.126 0.000 1.086 99 L CA 1.485 56.467 54.840 0.236 0.000 0.760 99 L CB -0.384 41.888 42.059 0.355 0.000 0.910 99 L HN 0.426 nan 8.230 nan 0.000 0.437 100 I N -0.339 120.295 120.570 0.106 0.000 2.286 100 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 100 I C 2.349 178.511 176.117 0.075 0.000 1.115 100 I CA 1.252 62.601 61.300 0.082 0.000 1.392 100 I CB -0.597 37.436 38.000 0.056 0.000 1.065 100 I HN 0.424 nan 8.210 nan 0.000 0.418 101 N N 1.458 120.179 118.700 0.035 0.000 2.084 101 N HA -0.189 4.551 4.740 -0.001 0.000 0.190 101 N C 1.960 177.550 175.510 0.133 0.000 1.030 101 N CA 1.775 54.867 53.050 0.070 0.000 0.849 101 N CB -0.109 38.406 38.487 0.047 0.000 1.012 101 N HN 0.278 nan 8.380 nan 0.000 0.423 102 M N -0.044 119.586 119.600 0.050 0.000 2.149 102 M HA -0.132 4.347 4.480 -0.001 0.000 0.261 102 M C 2.204 178.471 176.300 -0.055 0.000 1.064 102 M CA 1.043 56.291 55.300 -0.085 0.000 1.102 102 M CB -0.137 32.271 32.600 -0.320 0.000 1.369 102 M HN -0.047 nan 8.290 nan 0.000 0.408 103 V N -0.226 119.691 119.914 0.005 0.000 2.343 103 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 103 V C 2.085 178.218 176.094 0.066 0.000 1.051 103 V CA 1.811 64.117 62.300 0.010 0.000 1.036 103 V CB -0.712 31.119 31.823 0.012 0.000 0.654 103 V HN 0.377 nan 8.190 nan 0.000 0.451 104 F N 0.515 120.459 119.950 -0.009 0.000 2.134 104 F HA -0.247 4.279 4.527 -0.002 0.000 0.299 104 F C 2.574 178.403 175.800 0.047 0.000 1.097 104 F CA 2.393 60.410 58.000 0.028 0.000 1.264 104 F CB -0.096 38.938 39.000 0.057 0.000 1.001 104 F HN 0.129 nan 8.300 nan 0.000 0.479 105 Q N 0.026 119.996 119.800 0.282 0.000 2.062 105 Q HA -0.157 4.182 4.340 -0.001 0.000 0.196 105 Q C 1.957 178.010 176.000 0.088 0.000 0.967 105 Q CA 1.761 57.695 55.803 0.219 0.000 0.832 105 Q CB -0.055 28.854 28.738 0.285 0.000 0.899 105 Q HN 0.617 nan 8.270 nan 0.000 0.442 106 M N -2.223 117.391 119.600 0.023 0.000 2.313 106 M HA 0.391 4.870 4.480 -0.001 0.000 0.273 106 M C 0.279 176.566 176.300 -0.021 0.000 1.049 106 M CA 0.528 55.828 55.300 -0.000 0.000 1.004 106 M CB 1.345 33.928 32.600 -0.029 0.000 1.461 106 M HN 0.101 nan 8.290 nan 0.000 0.514 107 G N 2.539 111.314 108.800 -0.042 0.000 2.716 107 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.686 107 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.686 107 G C 0.087 174.965 174.900 -0.038 0.000 1.337 107 G CA 0.093 45.165 45.100 -0.047 0.000 0.829 107 G HN 0.702 nan 8.290 nan 0.000 0.599 108 E N 0.071 120.249 120.200 -0.036 0.000 2.110 108 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 108 E C 2.131 178.724 176.600 -0.012 0.000 0.988 108 E CA 2.061 58.444 56.400 -0.029 0.000 0.804 108 E CB -0.403 29.277 29.700 -0.034 0.000 0.745 108 E HN 0.587 nan 8.360 nan 0.000 0.458 109 T N 0.548 115.098 114.554 -0.007 0.000 2.708 109 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 109 T C 1.840 176.562 174.700 0.036 0.000 1.037 109 T CA 1.507 63.613 62.100 0.010 0.000 1.146 109 T CB -0.624 68.246 68.868 0.004 0.000 0.865 109 T HN 0.470 nan 8.240 nan 0.000 0.435 110 G N 0.912 109.735 108.800 0.038 0.000 2.402 110 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.216 110 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.216 110 G C 1.689 176.676 174.900 0.144 0.000 1.162 110 G CA 0.741 45.896 45.100 0.093 0.000 0.777 110 G HN 0.443 nan 8.290 nan 0.000 0.539 111 V N 1.557 121.476 119.914 0.008 0.000 2.427 111 V HA -0.071 4.048 4.120 -0.001 0.000 0.248 111 V C 3.257 179.387 176.094 0.060 0.000 1.051 111 V CA 1.693 63.938 62.300 -0.092 0.000 1.048 111 V CB -0.708 31.003 31.823 -0.187 0.000 0.666 111 V HN 0.445 nan 8.190 nan 0.000 0.456 112 A N 0.660 123.514 122.820 0.057 0.000 2.125 112 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 112 A C 2.201 179.846 177.584 0.100 0.000 1.156 112 A CA 1.553 53.626 52.037 0.061 0.000 0.671 112 A CB -0.785 18.233 19.000 0.029 0.000 0.794 112 A HN 0.561 nan 8.150 nan 0.000 0.459 113 G N -2.204 106.687 108.800 0.153 0.000 2.920 113 G HA2 0.205 4.164 3.960 -0.001 0.000 0.208 113 G HA3 0.205 4.164 3.960 -0.001 0.000 0.208 113 G C 0.173 175.141 174.900 0.114 0.000 1.159 113 G CA -0.124 45.045 45.100 0.115 0.000 0.784 113 G HN 0.339 nan 8.290 nan 0.000 0.535 114 F N 2.010 121.937 119.950 -0.037 0.000 2.660 114 F HA 0.260 4.785 4.527 -0.003 0.000 0.342 114 F C 1.902 177.679 175.800 -0.039 0.000 1.195 114 F CA -0.559 57.418 58.000 -0.038 0.000 1.300 114 F CB -0.136 38.825 39.000 -0.065 0.000 1.616 114 F HN -0.076 nan 8.300 nan 0.000 0.592 115 T N -0.357 114.244 114.554 0.078 0.000 2.624 115 T HA -0.259 4.090 4.350 -0.001 0.000 0.268 115 T C 2.007 176.723 174.700 0.026 0.000 1.041 115 T CA 1.900 64.023 62.100 0.039 0.000 1.159 115 T CB -0.075 68.797 68.868 0.007 0.000 0.863 115 T HN 0.347 nan 8.240 nan 0.000 0.434 116 N N 0.999 119.707 118.700 0.013 0.000 2.166 116 N HA -0.026 4.713 4.740 -0.001 0.000 0.186 116 N C 2.154 177.671 175.510 0.011 0.000 1.019 116 N CA 1.006 54.058 53.050 0.002 0.000 0.856 116 N CB -0.542 37.938 38.487 -0.012 0.000 0.993 116 N HN 0.283 nan 8.380 nan 0.000 0.426 117 S N 1.061 116.793 115.700 0.053 0.000 2.387 117 S HA 0.110 4.579 4.470 -0.001 0.000 0.226 117 S C 2.123 176.703 174.600 -0.035 0.000 1.026 117 S CA 0.318 58.535 58.200 0.030 0.000 0.972 117 S CB -0.134 63.133 63.200 0.111 0.000 0.814 117 S HN 0.217 nan 8.310 nan 0.000 0.477 118 L N 1.142 122.362 121.223 -0.006 0.000 2.042 118 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 118 L C 2.750 179.601 176.870 -0.032 0.000 1.076 118 L CA 1.394 56.218 54.840 -0.027 0.000 0.749 118 L CB -0.403 41.663 42.059 0.012 0.000 0.893 118 L HN 0.273 nan 8.230 nan 0.000 0.432 119 R N 0.045 120.530 120.500 -0.025 0.000 2.075 119 R HA -0.156 4.183 4.340 -0.001 0.000 0.232 119 R C 2.328 178.587 176.300 -0.068 0.000 1.126 119 R CA 1.413 57.490 56.100 -0.038 0.000 0.963 119 R CB -0.142 30.140 30.300 -0.030 0.000 0.858 119 R HN 0.248 nan 8.270 nan 0.000 0.435 120 M N 0.466 120.023 119.600 -0.072 0.000 2.117 120 M HA -0.157 4.322 4.480 -0.001 0.000 0.262 120 M C 2.177 178.385 176.300 -0.155 0.000 1.065 120 M CA 1.530 56.766 55.300 -0.106 0.000 1.114 120 M CB -0.087 32.469 32.600 -0.073 0.000 1.361 120 M HN 0.202 nan 8.290 nan 0.000 0.408 121 L N -0.584 120.574 121.223 -0.107 0.000 2.017 121 L HA -0.261 4.078 4.340 -0.001 0.000 0.208 121 L C 2.575 179.379 176.870 -0.110 0.000 1.073 121 L CA 1.500 56.302 54.840 -0.063 0.000 0.745 121 L CB -0.716 41.311 42.059 -0.053 0.000 0.894 121 L HN 0.381 nan 8.230 nan 0.000 0.432 122 Q N 0.102 119.857 119.800 -0.075 0.000 2.135 122 Q HA -0.274 4.065 4.340 -0.001 0.000 0.204 122 Q C 2.049 177.973 176.000 -0.127 0.000 0.981 122 Q CA 1.724 57.491 55.803 -0.059 0.000 0.856 122 Q CB 0.036 28.753 28.738 -0.034 0.000 0.902 122 Q HN 0.500 nan 8.270 nan 0.000 0.425 123 Q N -0.290 119.402 119.800 -0.180 0.000 2.444 123 Q HA 0.002 4.341 4.340 -0.001 0.000 0.206 123 Q C -0.463 175.306 176.000 -0.386 0.000 0.948 123 Q CA 0.449 56.121 55.803 -0.218 0.000 0.946 123 Q CB 0.410 29.035 28.738 -0.188 0.000 1.027 123 Q HN 0.246 nan 8.270 nan 0.000 0.513 124 K N -0.214 119.776 120.400 -0.684 0.000 3.192 124 K HA -0.196 4.123 4.320 -0.001 0.000 0.278 124 K C -0.654 175.151 176.600 -1.325 0.000 1.164 124 K CA 0.491 55.926 56.287 -1.420 0.000 0.816 124 K CB -1.528 30.405 32.500 -0.945 0.000 1.256 124 K HN 0.200 nan 8.250 nan 0.000 0.497 125 R N 0.600 120.642 120.500 -0.763 0.000 3.171 125 R HA 0.119 4.458 4.340 -0.001 0.000 0.241 125 R C 0.697 176.859 176.300 -0.231 0.000 1.421 125 R CA -0.361 55.486 56.100 -0.423 0.000 1.444 125 R CB -0.172 29.986 30.300 -0.237 0.000 1.247 125 R HN 0.271 nan 8.270 nan 0.000 0.636 126 W N 0.894 122.193 121.300 -0.003 0.000 2.333 126 W HA -0.197 4.463 4.660 -0.000 0.000 0.316 126 W C 1.287 177.816 176.519 0.016 0.000 1.215 126 W CA 0.412 57.763 57.345 0.012 0.000 1.278 126 W CB -0.119 29.357 29.460 0.026 0.000 1.154 126 W HN 0.368 nan 8.180 nan 0.000 0.486 127 D N 0.353 120.887 120.400 0.223 0.000 2.117 127 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 127 D C 1.784 178.133 176.300 0.083 0.000 0.987 127 D CA 1.626 55.705 54.000 0.132 0.000 0.829 127 D CB -0.577 40.278 40.800 0.091 0.000 0.961 127 D HN 0.273 nan 8.370 nan 0.000 0.460 128 E N 0.482 120.711 120.200 0.049 0.000 2.077 128 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 128 E C 2.091 178.708 176.600 0.028 0.000 0.989 128 E CA 1.182 57.593 56.400 0.019 0.000 0.800 128 E CB -0.109 29.582 29.700 -0.016 0.000 0.746 128 E HN 0.222 nan 8.360 nan 0.000 0.452 129 A N 1.194 124.039 122.820 0.041 0.000 1.933 129 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 129 A C 2.357 179.984 177.584 0.072 0.000 1.175 129 A CA 1.683 53.743 52.037 0.038 0.000 0.628 129 A CB -0.689 18.334 19.000 0.038 0.000 0.814 129 A HN 0.300 nan 8.150 nan 0.000 0.444 130 A N -0.727 122.159 122.820 0.110 0.000 1.902 130 A HA 0.020 4.340 4.320 -0.001 0.000 0.217 130 A C 2.237 179.857 177.584 0.062 0.000 1.181 130 A CA 1.703 53.814 52.037 0.124 0.000 0.623 130 A CB -0.851 18.230 19.000 0.135 0.000 0.818 130 A HN 0.356 nan 8.150 nan 0.000 0.443 131 V N 1.047 120.982 119.914 0.036 0.000 2.358 131 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 131 V C 2.503 178.592 176.094 -0.008 0.000 1.047 131 V CA 2.134 64.430 62.300 -0.007 0.000 1.035 131 V CB -0.811 31.011 31.823 -0.002 0.000 0.658 131 V HN 0.752 nan 8.190 nan 0.000 0.452 132 N N 0.090 118.804 118.700 0.023 0.000 2.188 132 N HA -0.114 4.625 4.740 -0.001 0.000 0.184 132 N C 1.893 177.460 175.510 0.094 0.000 1.018 132 N CA 1.254 54.326 53.050 0.036 0.000 0.858 132 N CB -0.055 38.453 38.487 0.036 0.000 0.989 132 N HN 0.424 nan 8.380 nan 0.000 0.426 133 L N 0.793 122.109 121.223 0.155 0.000 2.191 133 L HA -0.106 4.233 4.340 -0.001 0.000 0.212 133 L C 2.398 179.450 176.870 0.303 0.000 1.103 133 L CA 1.036 56.079 54.840 0.337 0.000 0.769 133 L CB -0.309 41.986 42.059 0.393 0.000 0.908 133 L HN 0.185 nan 8.230 nan 0.000 0.438 134 A N -0.517 122.299 122.820 -0.007 0.000 2.167 134 A HA -0.079 4.240 4.320 -0.001 0.000 0.214 134 A C 1.263 178.690 177.584 -0.262 0.000 1.151 134 A CA 0.554 52.326 52.037 -0.442 0.000 0.735 134 A CB -0.214 18.310 19.000 -0.793 0.000 0.802 134 A HN 0.254 nan 8.150 nan 0.000 0.467 135 K N 1.827 122.196 120.400 -0.051 0.000 2.502 135 K HA 0.249 4.568 4.320 -0.001 0.000 0.244 135 K C -0.593 176.048 176.600 0.069 0.000 1.249 135 K CA 0.218 56.505 56.287 0.001 0.000 1.193 135 K CB -0.143 32.348 32.500 -0.015 0.000 1.674 135 K HN 0.496 nan 8.250 nan 0.000 0.302 136 S N -1.261 114.539 115.700 0.168 0.000 2.565 136 S HA 0.278 4.747 4.470 -0.001 0.000 0.269 136 S C 0.507 175.276 174.600 0.283 0.000 1.153 136 S CA -1.196 57.134 58.200 0.217 0.000 0.835 136 S CB 1.886 65.345 63.200 0.432 0.000 1.122 136 S HN 0.470 nan 8.310 nan 0.000 0.462 137 R N -0.155 120.487 120.500 0.236 0.000 2.081 137 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 137 R C 1.861 178.349 176.300 0.313 0.000 1.131 137 R CA 2.054 58.288 56.100 0.224 0.000 0.960 137 R CB -0.494 29.911 30.300 0.176 0.000 0.856 137 R HN 0.781 nan 8.270 nan 0.000 0.436 138 W N 0.656 122.091 121.300 0.225 0.000 2.318 138 W HA -0.298 4.361 4.660 -0.000 0.000 0.313 138 W C 1.847 178.501 176.519 0.226 0.000 1.221 138 W CA 1.824 59.311 57.345 0.237 0.000 1.266 138 W CB -0.902 28.768 29.460 0.350 0.000 1.150 138 W HN 0.226 nan 8.180 nan 0.000 0.496 139 Y N 1.420 121.753 120.300 0.055 0.000 2.242 139 Y HA -0.167 4.382 4.550 -0.001 0.000 0.291 139 Y C 2.088 177.912 175.900 -0.126 0.000 1.137 139 Y CA 2.626 60.576 58.100 -0.251 0.000 1.181 139 Y CB -0.897 37.522 38.460 -0.069 0.000 0.989 139 Y HN -0.011 nan 8.280 nan 0.000 0.527 140 N N -0.619 118.137 118.700 0.093 0.000 2.331 140 N HA -0.149 4.590 4.740 -0.001 0.000 0.180 140 N C 1.615 177.072 175.510 -0.088 0.000 1.019 140 N CA 1.134 54.171 53.050 -0.022 0.000 0.881 140 N CB -0.017 38.528 38.487 0.097 0.000 0.972 140 N HN 0.351 nan 8.380 nan 0.000 0.435 141 Q N -0.461 119.317 119.800 -0.038 0.000 2.163 141 Q HA 0.058 4.397 4.340 -0.001 0.000 0.198 141 Q C 0.411 176.356 176.000 -0.092 0.000 0.954 141 Q CA 1.059 56.842 55.803 -0.034 0.000 0.851 141 Q CB 0.010 28.774 28.738 0.043 0.000 0.928 141 Q HN 0.405 nan 8.270 nan 0.000 0.459 142 T N -1.583 112.873 114.554 -0.163 0.000 3.410 142 T HA 0.296 4.645 4.350 -0.001 0.000 0.328 142 T C -2.333 172.142 174.700 -0.376 0.000 1.567 142 T CA -1.568 60.415 62.100 -0.195 0.000 1.626 142 T CB 1.416 70.228 68.868 -0.094 0.000 0.939 142 T HN -0.107 nan 8.240 nan 0.000 0.656 143 P HA -0.078 nan 4.420 nan 0.000 0.217 143 P C 1.190 178.227 177.300 -0.438 0.000 1.150 143 P CA 1.022 63.722 63.100 -0.668 0.000 0.832 143 P CB 0.224 31.562 31.700 -0.604 0.000 0.787 144 N N -0.097 118.438 118.700 -0.274 0.000 2.084 144 N HA -0.142 4.598 4.740 -0.001 0.000 0.190 144 N C 1.994 177.404 175.510 -0.167 0.000 1.030 144 N CA 1.022 53.961 53.050 -0.186 0.000 0.849 144 N CB -0.829 37.579 38.487 -0.131 0.000 1.012 144 N HN 0.170 nan 8.380 nan 0.000 0.423 145 R N 0.746 121.155 120.500 -0.151 0.000 2.066 145 R HA 0.022 4.361 4.340 -0.001 0.000 0.232 145 R C 1.995 178.227 176.300 -0.113 0.000 1.131 145 R CA 1.356 57.413 56.100 -0.071 0.000 0.955 145 R CB -0.266 30.043 30.300 0.014 0.000 0.851 145 R HN 0.171 nan 8.270 nan 0.000 0.432 146 A N 1.471 124.066 122.820 -0.375 0.000 1.940 146 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 146 A C 1.973 179.420 177.584 -0.228 0.000 1.176 146 A CA 1.710 53.331 52.037 -0.694 0.000 0.631 146 A CB -0.369 17.797 19.000 -1.391 0.000 0.814 146 A HN 0.380 nan 8.150 nan 0.000 0.446 147 K N -0.688 119.635 120.400 -0.128 0.000 2.097 147 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 147 K C 2.263 178.866 176.600 0.006 0.000 1.049 147 K CA 1.329 57.623 56.287 0.011 0.000 0.933 147 K CB -0.192 32.309 32.500 0.002 0.000 0.717 147 K HN 0.410 nan 8.250 nan 0.000 0.442 148 R N 0.533 121.001 120.500 -0.053 0.000 2.075 148 R HA -0.075 4.265 4.340 -0.001 0.000 0.232 148 R C 2.323 178.685 176.300 0.103 0.000 1.126 148 R CA 1.058 57.101 56.100 -0.094 0.000 0.963 148 R CB -0.324 29.782 30.300 -0.323 0.000 0.858 148 R HN 0.009 nan 8.270 nan 0.000 0.435 149 V N 1.293 121.325 119.914 0.197 0.000 2.358 149 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 149 V C 2.247 178.475 176.094 0.223 0.000 1.047 149 V CA 1.555 64.000 62.300 0.242 0.000 1.035 149 V CB -0.317 31.771 31.823 0.442 0.000 0.658 149 V HN 0.261 nan 8.190 nan 0.000 0.452 150 I N -0.100 120.664 120.570 0.324 0.000 2.179 150 I HA -0.240 3.929 4.170 -0.001 0.000 0.242 150 I C 2.557 178.813 176.117 0.231 0.000 1.088 150 I CA 1.830 63.353 61.300 0.372 0.000 1.357 150 I CB -0.603 37.573 38.000 0.292 0.000 1.051 150 I HN 0.290 nan 8.210 nan 0.000 0.409 151 T N 0.070 114.702 114.554 0.130 0.000 2.759 151 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 151 T C 1.862 176.572 174.700 0.018 0.000 1.042 151 T CA 1.987 64.128 62.100 0.067 0.000 1.140 151 T CB -0.280 68.609 68.868 0.034 0.000 0.864 151 T HN 0.391 nan 8.240 nan 0.000 0.455 152 T N 1.441 115.991 114.554 -0.006 0.000 2.777 152 T HA -0.013 4.336 4.350 -0.001 0.000 0.266 152 T C 1.526 176.086 174.700 -0.234 0.000 1.040 152 T CA 0.900 62.904 62.100 -0.161 0.000 1.141 152 T CB -0.390 68.367 68.868 -0.185 0.000 0.868 152 T HN 0.259 nan 8.240 nan 0.000 0.444 153 F N 1.267 121.156 119.950 -0.103 0.000 2.146 153 F HA 0.144 4.671 4.527 -0.001 0.000 0.298 153 F C 2.565 178.239 175.800 -0.210 0.000 1.096 153 F CA 0.520 58.437 58.000 -0.138 0.000 1.275 153 F CB -0.418 38.607 39.000 0.043 0.000 1.008 153 F HN -0.036 nan 8.300 nan 0.000 0.480 154 R N -0.233 120.336 120.500 0.116 0.000 2.075 154 R HA -0.135 4.204 4.340 -0.001 0.000 0.232 154 R C 2.007 178.226 176.300 -0.135 0.000 1.126 154 R CA 1.996 58.132 56.100 0.059 0.000 0.963 154 R CB -0.306 30.055 30.300 0.101 0.000 0.858 154 R HN 0.411 nan 8.270 nan 0.000 0.435 155 T N -4.805 109.642 114.554 -0.178 0.000 2.990 155 T HA 0.196 4.546 4.350 -0.001 0.000 0.250 155 T C 1.265 175.770 174.700 -0.325 0.000 1.041 155 T CA 0.470 62.443 62.100 -0.212 0.000 1.010 155 T CB 0.825 69.623 68.868 -0.117 0.000 1.003 155 T HN 0.350 nan 8.240 nan 0.000 0.499 156 G N 1.928 110.473 108.800 -0.426 0.000 2.187 156 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.261 156 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.261 156 G C 0.267 174.919 174.900 -0.413 0.000 1.000 156 G CA 0.921 45.740 45.100 -0.469 0.000 0.718 156 G HN 1.255 nan 8.290 nan 0.000 0.519 157 T N -4.634 109.711 114.554 -0.348 0.000 2.926 157 T HA 0.573 4.922 4.350 -0.001 0.000 0.289 157 T C 0.383 174.898 174.700 -0.308 0.000 1.054 157 T CA -0.584 61.340 62.100 -0.293 0.000 1.015 157 T CB 1.388 70.194 68.868 -0.104 0.000 1.167 157 T HN 0.280 nan 8.240 nan 0.000 0.526 158 W N 0.402 121.701 121.300 -0.001 0.000 3.391 158 W HA 0.236 4.895 4.660 -0.001 0.000 0.372 158 W C 0.714 177.292 176.519 0.099 0.000 1.171 158 W CA -0.649 56.731 57.345 0.059 0.000 1.862 158 W CB 0.122 29.598 29.460 0.026 0.000 1.048 158 W HN 0.735 nan 8.180 nan 0.000 0.726 159 D N 0.596 121.120 120.400 0.207 0.000 2.221 159 D HA -0.187 4.452 4.640 -0.001 0.000 0.204 159 D C 2.170 178.541 176.300 0.118 0.000 0.982 159 D CA 1.381 55.466 54.000 0.142 0.000 0.857 159 D CB -0.403 40.437 40.800 0.065 0.000 0.934 159 D HN 0.227 nan 8.370 nan 0.000 0.475 160 A N -0.513 122.378 122.820 0.118 0.000 2.119 160 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 160 A C 1.201 178.670 177.584 -0.193 0.000 1.153 160 A CA 0.660 52.663 52.037 -0.057 0.000 0.692 160 A CB -0.429 18.498 19.000 -0.121 0.000 0.799 160 A HN 0.238 nan 8.150 nan 0.000 0.458 161 Y N -0.095 120.278 120.300 0.122 0.000 2.467 161 Y HA 0.243 4.792 4.550 -0.002 0.000 0.250 161 Y C 0.864 176.793 175.900 0.048 0.000 1.155 161 Y CA -0.096 58.059 58.100 0.091 0.000 1.249 161 Y CB 0.344 38.876 38.460 0.120 0.000 1.146 161 Y HN 0.148 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.491 120.400 0.152 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.089 0.000 0.838 162 K CB 0.000 32.556 32.500 0.093 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543