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 235l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG AAGFTNSLRM 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 0.000 175.774 176.300 -0.877 0.000 1.140 1 M CA 0.000 54.768 55.300 -0.887 0.000 0.988 1 M CB 0.000 31.682 32.600 -1.530 0.000 1.302 2 N N 1.829 120.081 118.700 -0.746 0.000 3.020 2 N HA 0.454 5.193 4.740 -0.001 0.000 0.248 2 N C -0.169 175.186 175.510 -0.258 0.000 1.480 2 N CA -0.702 52.143 53.050 -0.342 0.000 0.874 2 N CB 0.276 38.723 38.487 -0.066 0.000 1.433 2 N HN 0.606 nan 8.380 nan 0.000 0.530 3 I N -0.247 120.281 120.570 -0.070 0.000 2.194 3 I HA -0.061 4.109 4.170 -0.001 0.000 0.246 3 I C 1.167 177.120 176.117 -0.274 0.000 1.093 3 I CA 1.487 62.680 61.300 -0.178 0.000 1.355 3 I CB -0.567 37.289 38.000 -0.240 0.000 1.046 3 I HN 0.611 nan 8.210 nan 0.000 0.413 4 F N 0.859 120.729 119.950 -0.133 0.000 2.113 4 F HA -0.154 4.372 4.527 -0.001 0.000 0.297 4 F C 2.509 178.348 175.800 0.065 0.000 1.103 4 F CA 1.804 59.768 58.000 -0.061 0.000 1.248 4 F CB -0.725 38.212 39.000 -0.105 0.000 0.999 4 F HN 0.103 nan 8.300 nan 0.000 0.475 5 E N -0.180 120.087 120.200 0.112 0.000 2.106 5 E HA -0.246 4.104 4.350 -0.001 0.000 0.192 5 E C 2.196 178.740 176.600 -0.094 0.000 0.984 5 E CA 1.203 57.598 56.400 -0.008 0.000 0.806 5 E CB -0.262 29.359 29.700 -0.132 0.000 0.750 5 E HN 0.418 nan 8.360 nan 0.000 0.458 6 M N 0.669 120.133 119.600 -0.227 0.000 2.067 6 M HA -0.172 4.307 4.480 -0.001 0.000 0.260 6 M C 2.117 178.333 176.300 -0.140 0.000 1.069 6 M CA 1.528 56.614 55.300 -0.356 0.000 1.117 6 M CB -0.009 32.321 32.600 -0.450 0.000 1.334 6 M HN 0.132 nan 8.290 nan 0.000 0.407 7 L N -0.216 120.949 121.223 -0.097 0.000 2.201 7 L HA -0.186 4.154 4.340 -0.001 0.000 0.212 7 L C 2.570 179.400 176.870 -0.067 0.000 1.105 7 L CA 1.041 55.827 54.840 -0.090 0.000 0.775 7 L CB -0.553 41.369 42.059 -0.228 0.000 0.913 7 L HN 0.356 nan 8.230 nan 0.000 0.440 8 R N 0.620 121.116 120.500 -0.007 0.000 2.148 8 R HA -0.109 4.231 4.340 -0.001 0.000 0.227 8 R C 1.995 178.270 176.300 -0.042 0.000 1.103 8 R CA 1.357 57.396 56.100 -0.102 0.000 0.983 8 R CB -0.290 29.993 30.300 -0.028 0.000 0.874 8 R HN 0.271 nan 8.270 nan 0.000 0.451 9 I N 0.340 120.924 120.570 0.022 0.000 2.333 9 I HA -0.185 3.984 4.170 -0.001 0.000 0.246 9 I C 1.358 177.526 176.117 0.086 0.000 1.106 9 I CA 1.243 62.587 61.300 0.073 0.000 1.411 9 I CB -0.161 37.945 38.000 0.177 0.000 1.082 9 I HN 0.177 nan 8.210 nan 0.000 0.420 10 D N 0.461 120.933 120.400 0.120 0.000 2.178 10 D HA -0.131 4.508 4.640 -0.001 0.000 0.202 10 D C 1.992 178.340 176.300 0.080 0.000 0.974 10 D CA 1.099 55.174 54.000 0.124 0.000 0.841 10 D CB 0.015 40.921 40.800 0.177 0.000 0.953 10 D HN 0.346 nan 8.370 nan 0.000 0.478 11 E N -0.132 120.091 120.200 0.040 0.000 2.389 11 E HA 0.238 4.588 4.350 -0.001 0.000 0.199 11 E C 1.334 177.941 176.600 0.012 0.000 0.978 11 E CA 0.425 56.862 56.400 0.062 0.000 0.912 11 E CB 1.013 30.759 29.700 0.077 0.000 0.907 11 E HN 0.182 nan 8.360 nan 0.000 0.494 12 G N 1.659 110.433 108.800 -0.043 0.000 2.741 12 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.222 12 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.222 12 G C -1.038 173.803 174.900 -0.098 0.000 1.364 12 G CA -0.173 44.883 45.100 -0.073 0.000 0.866 12 G HN 0.166 nan 8.290 nan 0.000 0.555 13 L N -0.190 120.971 121.223 -0.103 0.000 2.476 13 L HA 0.870 5.209 4.340 -0.001 0.000 0.269 13 L C -0.221 176.596 176.870 -0.089 0.000 0.965 13 L CA -0.681 54.110 54.840 -0.081 0.000 0.845 13 L CB 1.741 43.759 42.059 -0.069 0.000 1.259 13 L HN 0.818 nan 8.230 nan 0.000 0.403 14 R N 5.393 125.861 120.500 -0.054 0.000 2.532 14 R HA 0.498 4.837 4.340 -0.001 0.000 0.297 14 R C -0.029 176.316 176.300 0.074 0.000 0.984 14 R CA -0.687 55.377 56.100 -0.059 0.000 0.884 14 R CB 1.918 32.039 30.300 -0.298 0.000 1.182 14 R HN 0.726 nan 8.270 nan 0.000 0.442 15 L N 1.210 122.464 121.223 0.052 0.000 2.592 15 L HA 0.180 4.520 4.340 -0.001 0.000 0.227 15 L C 0.488 177.411 176.870 0.088 0.000 1.127 15 L CA 0.316 55.197 54.840 0.068 0.000 0.884 15 L CB -0.170 41.911 42.059 0.037 0.000 1.065 15 L HN 0.281 nan 8.230 nan 0.000 0.457 16 K N 0.943 121.414 120.400 0.118 0.000 2.267 16 K HA 0.442 4.761 4.320 -0.001 0.000 0.246 16 K C -0.408 176.320 176.600 0.214 0.000 0.954 16 K CA -0.666 55.696 56.287 0.126 0.000 0.824 16 K CB 1.180 33.736 32.500 0.094 0.000 1.167 16 K HN -0.121 nan 8.250 nan 0.000 0.431 17 I N 4.954 125.618 120.570 0.156 0.000 2.775 17 I HA -0.013 4.156 4.170 -0.001 0.000 0.290 17 I C -0.085 176.195 176.117 0.273 0.000 1.203 17 I CA 0.472 61.869 61.300 0.161 0.000 1.433 17 I CB -0.147 37.885 38.000 0.053 0.000 1.354 17 I HN 0.652 nan 8.210 nan 0.000 0.579 18 Y N 4.503 124.905 120.300 0.170 0.000 2.715 18 Y HA 0.639 5.188 4.550 -0.001 0.000 0.331 18 Y C -1.137 174.861 175.900 0.164 0.000 1.197 18 Y CA -1.619 56.572 58.100 0.152 0.000 1.079 18 Y CB 0.885 39.398 38.460 0.088 0.000 1.298 18 Y HN 0.244 nan 8.280 nan 0.000 0.477 19 K N 2.054 122.550 120.400 0.158 0.000 2.206 19 K HA 0.218 4.538 4.320 -0.001 0.000 0.264 19 K C -0.922 175.708 176.600 0.049 0.000 0.967 19 K CA -0.835 55.423 56.287 -0.048 0.000 0.844 19 K CB 1.228 33.664 32.500 -0.107 0.000 1.099 19 K HN 0.855 nan 8.250 nan 0.000 0.441 20 D N 0.745 121.104 120.400 -0.068 0.000 2.398 20 D HA -0.077 4.562 4.640 -0.001 0.000 0.264 20 D C 1.172 177.473 176.300 0.002 0.000 1.263 20 D CA -0.105 53.924 54.000 0.047 0.000 1.037 20 D CB 0.130 40.955 40.800 0.041 0.000 1.101 20 D HN 0.568 nan 8.370 nan 0.000 0.551 21 T N -2.814 111.756 114.554 0.026 0.000 2.881 21 T HA -0.145 4.204 4.350 -0.001 0.000 0.270 21 T C 1.050 175.692 174.700 -0.096 0.000 1.068 21 T CA 0.980 63.072 62.100 -0.013 0.000 1.131 21 T CB -0.252 68.629 68.868 0.022 0.000 0.871 21 T HN 0.430 nan 8.240 nan 0.000 0.479 22 E N 0.891 120.977 120.200 -0.191 0.000 2.479 22 E HA 0.254 4.604 4.350 -0.001 0.000 0.193 22 E C 1.561 177.780 176.600 -0.636 0.000 1.049 22 E CA 0.527 56.688 56.400 -0.398 0.000 0.870 22 E CB 0.150 29.555 29.700 -0.492 0.000 0.944 22 E HN 0.747 nan 8.360 nan 0.000 0.492 23 G N 1.299 109.828 108.800 -0.451 0.000 2.132 23 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.234 23 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.234 23 G C -0.349 174.279 174.900 -0.454 0.000 0.989 23 G CA -0.101 44.760 45.100 -0.400 0.000 0.676 23 G HN 0.131 nan 8.290 nan 0.000 0.522 24 Y N -0.478 119.699 120.300 -0.205 0.000 2.352 24 Y HA 0.637 5.187 4.550 -0.001 0.000 0.326 24 Y C 0.703 176.431 175.900 -0.287 0.000 1.166 24 Y CA -2.125 55.824 58.100 -0.251 0.000 1.182 24 Y CB 0.502 38.883 38.460 -0.132 0.000 1.216 24 Y HN 0.152 nan 8.280 nan 0.000 0.474 25 Y N 1.544 121.892 120.300 0.080 0.000 2.650 25 Y HA 0.229 4.778 4.550 -0.001 0.000 0.331 25 Y C 0.650 176.469 175.900 -0.135 0.000 1.165 25 Y CA 0.178 58.246 58.100 -0.052 0.000 1.473 25 Y CB -0.025 38.425 38.460 -0.017 0.000 1.224 25 Y HN 0.533 nan 8.280 nan 0.000 0.533 26 T N 4.504 118.964 114.554 -0.157 0.000 2.841 26 T HA 0.734 5.083 4.350 -0.001 0.000 0.296 26 T C -1.207 173.282 174.700 -0.353 0.000 1.166 26 T CA -0.741 61.166 62.100 -0.321 0.000 1.007 26 T CB 2.134 70.644 68.868 -0.596 0.000 1.253 26 T HN 0.504 nan 8.240 nan 0.000 0.511 27 I N -0.576 119.962 120.570 -0.054 0.000 3.066 27 I HA 0.542 4.711 4.170 -0.001 0.000 0.307 27 I C 0.544 176.848 176.117 0.312 0.000 1.366 27 I CA 0.302 61.722 61.300 0.200 0.000 0.972 27 I CB 1.583 39.675 38.000 0.153 0.000 1.307 27 I HN 0.917 nan 8.210 nan 0.000 0.470 28 G N 4.762 113.742 108.800 0.299 0.000 2.561 28 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.289 28 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.289 28 G C -0.064 174.936 174.900 0.167 0.000 1.169 28 G CA 0.389 45.601 45.100 0.186 0.000 0.980 28 G HN 0.722 nan 8.290 nan 0.000 0.550 29 I N 2.793 123.419 120.570 0.094 0.000 2.325 29 I HA 0.473 4.642 4.170 -0.001 0.000 0.285 29 I C 1.414 177.646 176.117 0.190 0.000 1.128 29 I CA 0.827 62.099 61.300 -0.047 0.000 1.261 29 I CB 0.157 37.808 38.000 -0.582 0.000 1.529 29 I HN 1.771 nan 8.210 nan 0.000 0.557 30 G N 2.489 111.469 108.800 0.301 0.000 2.198 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G C 0.163 175.211 174.900 0.247 0.000 1.025 30 G CA -0.013 45.298 45.100 0.352 0.000 0.769 30 G HN 0.724 nan 8.290 nan 0.000 0.507 31 H N -0.287 118.872 119.070 0.148 0.000 2.911 31 H HA 0.518 5.073 4.556 -0.001 0.000 0.273 31 H C 0.729 176.057 175.328 -0.000 0.000 1.157 31 H CA -0.762 55.322 56.048 0.059 0.000 1.402 31 H CB 0.365 30.183 29.762 0.094 0.000 1.463 31 H HN 0.398 nan 8.280 nan 0.000 0.475 32 L N 5.598 126.568 121.223 -0.422 0.000 2.513 32 L HA 0.044 4.383 4.340 -0.001 0.000 0.272 32 L C -0.130 176.552 176.870 -0.313 0.000 1.187 32 L CA 0.496 55.162 54.840 -0.291 0.000 0.895 32 L CB 0.262 42.179 42.059 -0.236 0.000 1.147 32 L HN 0.858 nan 8.230 nan 0.000 0.483 33 L N 3.082 124.248 121.223 -0.095 0.000 2.189 33 L HA 0.244 4.583 4.340 -0.001 0.000 0.199 33 L C 0.841 177.694 176.870 -0.029 0.000 1.074 33 L CA 0.823 55.659 54.840 -0.007 0.000 0.783 33 L CB -0.036 42.064 42.059 0.069 0.000 0.955 33 L HN 0.809 nan 8.230 nan 0.000 0.460 34 T N -1.962 112.582 114.554 -0.017 0.000 2.830 34 T HA 0.207 4.557 4.350 -0.001 0.000 0.322 34 T C -0.441 174.192 174.700 -0.111 0.000 1.501 34 T CA -0.642 61.429 62.100 -0.049 0.000 1.036 34 T CB 1.565 70.448 68.868 0.025 0.000 1.379 34 T HN -0.008 nan 8.240 nan 0.000 0.493 35 K N 1.034 121.282 120.400 -0.254 0.000 2.393 35 K HA 0.212 4.532 4.320 -0.001 0.000 0.193 35 K C 0.877 177.419 176.600 -0.097 0.000 1.026 35 K CA -0.069 55.922 56.287 -0.492 0.000 1.064 35 K CB 0.377 32.430 32.500 -0.745 0.000 0.833 35 K HN 0.460 nan 8.250 nan 0.000 0.521 36 S N 1.809 117.512 115.700 0.004 0.000 2.564 36 S HA 0.107 4.577 4.470 -0.001 0.000 0.278 36 S C -1.801 172.910 174.600 0.186 0.000 1.333 36 S CA -1.387 56.861 58.200 0.081 0.000 1.048 36 S CB 0.732 63.970 63.200 0.064 0.000 0.900 36 S HN -0.072 nan 8.310 nan 0.000 0.505 37 P HA 0.058 nan 4.420 nan 0.000 0.237 37 P C 0.108 177.596 177.300 0.313 0.000 1.178 37 P CA 0.361 63.571 63.100 0.183 0.000 0.766 37 P CB -0.029 31.735 31.700 0.107 0.000 0.876 38 S N 0.128 115.974 115.700 0.244 0.000 2.452 38 S HA 0.193 4.663 4.470 -0.001 0.000 0.284 38 S C 1.028 175.637 174.600 0.015 0.000 1.171 38 S CA -0.712 57.577 58.200 0.148 0.000 1.064 38 S CB 0.170 63.407 63.200 0.062 0.000 0.967 38 S HN -0.148 nan 8.310 nan 0.000 0.484 39 L N 6.041 127.186 121.223 -0.129 0.000 2.131 39 L HA -0.007 4.332 4.340 -0.001 0.000 0.210 39 L C 1.886 178.580 176.870 -0.293 0.000 1.092 39 L CA 1.808 56.348 54.840 -0.500 0.000 0.759 39 L CB -0.744 41.117 42.059 -0.329 0.000 0.903 39 L HN 0.706 nan 8.230 nan 0.000 0.435 40 N N 0.101 118.718 118.700 -0.137 0.000 2.142 40 N HA -0.117 4.623 4.740 -0.001 0.000 0.186 40 N C 1.838 177.300 175.510 -0.079 0.000 1.023 40 N CA 1.424 54.419 53.050 -0.090 0.000 0.852 40 N CB -0.322 38.138 38.487 -0.046 0.000 0.998 40 N HN 0.494 nan 8.380 nan 0.000 0.424 41 A N 1.293 124.076 122.820 -0.060 0.000 1.940 41 A HA -0.005 4.315 4.320 -0.001 0.000 0.219 41 A C 2.398 179.950 177.584 -0.053 0.000 1.176 41 A CA 1.842 53.859 52.037 -0.034 0.000 0.631 41 A CB -0.625 18.376 19.000 0.002 0.000 0.814 41 A HN 0.335 nan 8.150 nan 0.000 0.446 42 A N -0.327 122.419 122.820 -0.124 0.000 1.898 42 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 42 A C 2.106 179.623 177.584 -0.111 0.000 1.181 42 A CA 1.744 53.694 52.037 -0.146 0.000 0.620 42 A CB -0.375 18.373 19.000 -0.419 0.000 0.819 42 A HN 0.522 nan 8.150 nan 0.000 0.442 43 K N -0.388 119.933 120.400 -0.133 0.000 2.097 43 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 43 K C 2.450 179.023 176.600 -0.044 0.000 1.050 43 K CA 1.302 57.539 56.287 -0.082 0.000 0.938 43 K CB -0.173 32.278 32.500 -0.082 0.000 0.718 43 K HN 0.460 nan 8.250 nan 0.000 0.442 44 S N 0.938 116.613 115.700 -0.042 0.000 2.356 44 S HA -0.155 4.314 4.470 -0.001 0.000 0.223 44 S C 1.823 176.417 174.600 -0.010 0.000 1.032 44 S CA 1.186 59.372 58.200 -0.023 0.000 1.005 44 S CB -0.094 63.094 63.200 -0.020 0.000 0.867 44 S HN 0.188 nan 8.310 nan 0.000 0.449 45 E N 0.867 121.063 120.200 -0.007 0.000 2.110 45 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 45 E C 2.088 178.703 176.600 0.025 0.000 0.988 45 E CA 0.885 57.293 56.400 0.013 0.000 0.804 45 E CB -0.636 29.077 29.700 0.022 0.000 0.745 45 E HN 0.488 nan 8.360 nan 0.000 0.458 46 L N 1.938 123.171 121.223 0.016 0.000 2.012 46 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 46 L C 1.550 178.424 176.870 0.006 0.000 1.073 46 L CA 1.974 56.826 54.840 0.020 0.000 0.748 46 L CB -0.532 41.534 42.059 0.011 0.000 0.891 46 L HN -0.085 nan 8.230 nan 0.000 0.431 47 D N -0.368 120.031 120.400 -0.001 0.000 2.144 47 D HA -0.228 4.411 4.640 -0.001 0.000 0.199 47 D C 2.128 178.427 176.300 -0.002 0.000 0.984 47 D CA 1.494 55.492 54.000 -0.003 0.000 0.834 47 D CB -0.103 40.693 40.800 -0.007 0.000 0.955 47 D HN 0.450 nan 8.370 nan 0.000 0.465 48 K N 0.727 121.128 120.400 0.002 0.000 2.147 48 K HA -0.050 4.270 4.320 -0.001 0.000 0.205 48 K C 1.892 178.495 176.600 0.005 0.000 1.049 48 K CA 1.264 57.553 56.287 0.004 0.000 0.936 48 K CB 0.017 32.521 32.500 0.007 0.000 0.722 48 K HN 0.021 nan 8.250 nan 0.000 0.446 49 A N 0.807 123.631 122.820 0.007 0.000 1.968 49 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 49 A C 1.907 179.476 177.584 -0.026 0.000 1.169 49 A CA 0.892 52.925 52.037 -0.006 0.000 0.638 49 A CB -0.190 18.804 19.000 -0.009 0.000 0.812 49 A HN 0.298 nan 8.150 nan 0.000 0.446 50 I N -1.381 119.176 120.570 -0.020 0.000 3.035 50 I HA 0.121 4.291 4.170 -0.001 0.000 0.271 50 I C 1.718 177.829 176.117 -0.010 0.000 1.190 50 I CA 1.339 62.627 61.300 -0.019 0.000 1.472 50 I CB -1.304 36.688 38.000 -0.013 0.000 1.116 50 I HN 0.504 nan 8.210 nan 0.000 0.443 51 G N 2.916 111.712 108.800 -0.006 0.000 2.171 51 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.238 51 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.238 51 G C 0.340 175.238 174.900 -0.003 0.000 1.039 51 G CA 0.455 45.553 45.100 -0.004 0.000 0.759 51 G HN 0.617 nan 8.290 nan 0.000 0.501 52 R N -2.037 118.461 120.500 -0.003 0.000 2.741 52 R HA 0.447 4.787 4.340 -0.001 0.000 0.276 52 R C -1.361 174.937 176.300 -0.003 0.000 1.028 52 R CA -0.897 55.202 56.100 -0.002 0.000 0.865 52 R CB 0.068 30.367 30.300 -0.002 0.000 1.268 52 R HN 0.014 nan 8.270 nan 0.000 0.475 53 N N 0.771 119.469 118.700 -0.003 0.000 2.415 53 N HA 0.062 4.801 4.740 -0.001 0.000 0.250 53 N C 0.615 176.124 175.510 -0.003 0.000 1.127 53 N CA 0.343 53.390 53.050 -0.004 0.000 0.945 53 N CB 1.379 39.863 38.487 -0.004 0.000 1.196 53 N HN 0.656 nan 8.380 nan 0.000 0.499 54 T N -0.165 114.387 114.554 -0.003 0.000 3.044 54 T HA 0.026 4.376 4.350 -0.001 0.000 0.255 54 T C 0.909 175.609 174.700 -0.001 0.000 1.073 54 T CA 0.082 62.182 62.100 -0.000 0.000 1.125 54 T CB -0.103 68.766 68.868 0.002 0.000 0.908 54 T HN 0.496 nan 8.240 nan 0.000 0.480 55 N N 0.943 119.639 118.700 -0.006 0.000 2.747 55 N HA -0.154 4.585 4.740 -0.001 0.000 0.249 55 N C 0.918 176.425 175.510 -0.006 0.000 1.107 55 N CA 1.445 54.491 53.050 -0.007 0.000 0.707 55 N CB -1.632 36.853 38.487 -0.003 0.000 1.054 55 N HN 1.158 nan 8.380 nan 0.000 0.555 56 G N -2.702 106.093 108.800 -0.008 0.000 2.155 56 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.257 56 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.257 56 G C -0.072 174.842 174.900 0.023 0.000 0.983 56 G CA 0.518 45.617 45.100 -0.002 0.000 0.676 56 G HN 0.912 nan 8.290 nan 0.000 0.528 57 V N 1.424 121.351 119.914 0.021 0.000 2.709 57 V HA 0.793 4.912 4.120 -0.001 0.000 0.308 57 V C 0.442 176.552 176.094 0.026 0.000 1.062 57 V CA -0.395 61.923 62.300 0.030 0.000 0.901 57 V CB 1.936 33.773 31.823 0.024 0.000 1.003 57 V HN 0.703 nan 8.190 nan 0.000 0.425 58 I N 0.913 121.503 120.570 0.033 0.000 3.206 58 I HA 0.904 5.074 4.170 -0.001 0.000 0.313 58 I C 0.220 176.352 176.117 0.026 0.000 1.103 58 I CA -0.651 60.665 61.300 0.026 0.000 0.985 58 I CB 2.478 40.496 38.000 0.029 0.000 1.240 58 I HN 0.648 nan 8.210 nan 0.000 0.464 59 T N -1.325 113.241 114.554 0.021 0.000 2.897 59 T HA 0.342 4.691 4.350 -0.001 0.000 0.278 59 T C 0.749 175.463 174.700 0.023 0.000 0.981 59 T CA -0.439 61.673 62.100 0.019 0.000 0.973 59 T CB 1.765 70.641 68.868 0.013 0.000 1.092 59 T HN 0.884 nan 8.240 nan 0.000 0.543 60 K N 0.103 120.515 120.400 0.020 0.000 2.063 60 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 60 K C 1.541 178.160 176.600 0.031 0.000 1.048 60 K CA 1.934 58.235 56.287 0.023 0.000 0.928 60 K CB -0.426 32.083 32.500 0.015 0.000 0.713 60 K HN 0.599 nan 8.250 nan 0.000 0.442 61 D N 0.640 121.055 120.400 0.024 0.000 2.123 61 D HA -0.155 4.484 4.640 -0.001 0.000 0.196 61 D C 1.676 177.996 176.300 0.033 0.000 0.992 61 D CA 1.278 55.294 54.000 0.026 0.000 0.833 61 D CB -0.083 40.726 40.800 0.014 0.000 0.954 61 D HN 0.396 nan 8.370 nan 0.000 0.455 62 E N 0.384 120.601 120.200 0.027 0.000 2.072 62 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 62 E C 2.108 178.731 176.600 0.038 0.000 0.985 62 E CA 0.931 57.345 56.400 0.023 0.000 0.801 62 E CB -0.047 29.661 29.700 0.014 0.000 0.750 62 E HN 0.207 nan 8.360 nan 0.000 0.452 63 A N 1.372 124.223 122.820 0.051 0.000 1.902 63 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 63 A C 1.922 179.588 177.584 0.137 0.000 1.181 63 A CA 1.592 53.675 52.037 0.076 0.000 0.623 63 A CB -0.423 18.614 19.000 0.062 0.000 0.818 63 A HN 0.160 nan 8.150 nan 0.000 0.443 64 E N -0.753 119.529 120.200 0.137 0.000 2.150 64 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 64 E C 2.052 178.776 176.600 0.208 0.000 0.985 64 E CA 1.247 57.777 56.400 0.218 0.000 0.814 64 E CB -0.062 29.723 29.700 0.142 0.000 0.752 64 E HN 0.666 nan 8.360 nan 0.000 0.466 65 K N 0.862 121.333 120.400 0.119 0.000 2.025 65 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 65 K C 2.037 178.699 176.600 0.103 0.000 1.049 65 K CA 0.785 57.122 56.287 0.084 0.000 0.933 65 K CB 0.015 32.538 32.500 0.039 0.000 0.714 65 K HN 0.056 nan 8.250 nan 0.000 0.438 66 L N 0.250 121.523 121.223 0.084 0.000 2.042 66 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 66 L C 2.418 179.444 176.870 0.260 0.000 1.076 66 L CA 1.001 55.866 54.840 0.042 0.000 0.749 66 L CB -0.520 41.451 42.059 -0.146 0.000 0.893 66 L HN 0.228 nan 8.230 nan 0.000 0.432 67 F N 1.420 121.466 119.950 0.160 0.000 2.102 67 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 67 F C 2.483 178.469 175.800 0.311 0.000 1.105 67 F CA 1.444 59.608 58.000 0.274 0.000 1.239 67 F CB -0.594 38.555 39.000 0.249 0.000 0.991 67 F HN 0.110 nan 8.300 nan 0.000 0.474 68 N N 0.524 119.363 118.700 0.231 0.000 2.104 68 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 68 N C 1.831 177.421 175.510 0.134 0.000 1.024 68 N CA 1.681 54.825 53.050 0.157 0.000 0.853 68 N CB -0.511 38.027 38.487 0.084 0.000 1.008 68 N HN 0.536 nan 8.380 nan 0.000 0.424 69 Q N 0.337 120.218 119.800 0.134 0.000 2.084 69 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 69 Q C 1.120 177.197 176.000 0.129 0.000 0.978 69 Q CA 1.032 56.899 55.803 0.108 0.000 0.844 69 Q CB 0.009 28.799 28.738 0.087 0.000 0.898 69 Q HN 0.319 nan 8.270 nan 0.000 0.426 70 D N -0.056 120.471 120.400 0.212 0.000 2.144 70 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 70 D C 1.962 178.403 176.300 0.235 0.000 0.978 70 D CA 0.808 54.947 54.000 0.232 0.000 0.833 70 D CB -0.033 40.978 40.800 0.352 0.000 0.961 70 D HN 0.044 nan 8.370 nan 0.000 0.470 71 V N 1.077 121.089 119.914 0.164 0.000 2.358 71 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 71 V C 2.145 178.231 176.094 -0.013 0.000 1.047 71 V CA 1.688 63.971 62.300 -0.028 0.000 1.035 71 V CB -0.406 31.095 31.823 -0.536 0.000 0.658 71 V HN 0.079 nan 8.190 nan 0.000 0.452 72 D N 0.432 120.846 120.400 0.024 0.000 2.104 72 D HA -0.167 4.472 4.640 -0.001 0.000 0.194 72 D C 2.137 178.444 176.300 0.011 0.000 0.994 72 D CA 1.711 55.726 54.000 0.024 0.000 0.830 72 D CB -0.158 40.670 40.800 0.046 0.000 0.959 72 D HN 0.366 nan 8.370 nan 0.000 0.452 73 A N 0.440 123.275 122.820 0.025 0.000 1.902 73 A HA 0.025 4.345 4.320 -0.001 0.000 0.217 73 A C 2.374 179.952 177.584 -0.009 0.000 1.181 73 A CA 2.328 54.370 52.037 0.007 0.000 0.623 73 A CB -0.994 18.013 19.000 0.012 0.000 0.818 73 A HN 0.313 nan 8.150 nan 0.000 0.443 74 A N -0.470 122.360 122.820 0.015 0.000 1.858 74 A HA -0.029 4.291 4.320 -0.001 0.000 0.216 74 A C 2.240 179.795 177.584 -0.047 0.000 1.190 74 A CA 1.867 53.910 52.037 0.011 0.000 0.617 74 A CB -1.080 17.983 19.000 0.105 0.000 0.827 74 A HN 0.412 nan 8.150 nan 0.000 0.443 75 V N -0.061 119.816 119.914 -0.062 0.000 2.287 75 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 75 V C 2.660 178.656 176.094 -0.162 0.000 1.053 75 V CA 2.439 64.655 62.300 -0.141 0.000 1.027 75 V CB -0.838 30.926 31.823 -0.098 0.000 0.646 75 V HN 0.530 nan 8.190 nan 0.000 0.447 76 R N -0.067 120.379 120.500 -0.091 0.000 2.096 76 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 76 R C 2.445 178.697 176.300 -0.080 0.000 1.127 76 R CA 1.348 57.402 56.100 -0.077 0.000 0.968 76 R CB -0.754 29.521 30.300 -0.041 0.000 0.861 76 R HN 0.615 nan 8.270 nan 0.000 0.440 77 G N 0.867 109.624 108.800 -0.072 0.000 2.418 77 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 77 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 77 G C 1.415 176.266 174.900 -0.083 0.000 1.158 77 G CA 0.498 45.560 45.100 -0.063 0.000 0.771 77 G HN 0.165 nan 8.290 nan 0.000 0.545 78 I N 0.489 120.982 120.570 -0.129 0.000 2.179 78 I HA -0.150 4.020 4.170 -0.001 0.000 0.242 78 I C 2.587 178.603 176.117 -0.169 0.000 1.088 78 I CA 0.848 62.047 61.300 -0.167 0.000 1.357 78 I CB -0.143 37.666 38.000 -0.319 0.000 1.051 78 I HN 0.124 nan 8.210 nan 0.000 0.409 79 L N -0.143 120.960 121.223 -0.200 0.000 2.275 79 L HA -0.132 4.207 4.340 -0.001 0.000 0.215 79 L C 2.358 179.188 176.870 -0.068 0.000 1.119 79 L CA 0.989 55.747 54.840 -0.138 0.000 0.790 79 L CB -0.501 41.480 42.059 -0.130 0.000 0.919 79 L HN 0.181 nan 8.230 nan 0.000 0.443 80 R N -0.576 119.888 120.500 -0.060 0.000 2.280 80 R HA 0.071 4.410 4.340 -0.001 0.000 0.195 80 R C 0.634 176.919 176.300 -0.026 0.000 0.935 80 R CA -0.140 55.939 56.100 -0.035 0.000 1.033 80 R CB 0.082 30.363 30.300 -0.032 0.000 0.964 80 R HN 0.226 nan 8.270 nan 0.000 0.489 81 N N 0.754 119.436 118.700 -0.030 0.000 2.419 81 N HA 0.079 4.818 4.740 -0.001 0.000 0.264 81 N C 0.427 175.935 175.510 -0.004 0.000 1.031 81 N CA 0.096 53.136 53.050 -0.016 0.000 0.951 81 N CB 1.748 40.224 38.487 -0.017 0.000 1.101 81 N HN 0.022 nan 8.380 nan 0.000 0.488 82 A N 4.467 127.288 122.820 0.001 0.000 2.019 82 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 82 A C 1.753 179.345 177.584 0.014 0.000 1.164 82 A CA 1.351 53.392 52.037 0.007 0.000 0.644 82 A CB -0.012 18.991 19.000 0.006 0.000 0.805 82 A HN 0.795 nan 8.150 nan 0.000 0.449 83 K N -0.581 119.828 120.400 0.015 0.000 2.262 83 K HA 0.268 4.588 4.320 -0.001 0.000 0.200 83 K C 1.528 178.147 176.600 0.032 0.000 1.049 83 K CA 0.622 56.922 56.287 0.022 0.000 0.979 83 K CB -0.101 32.412 32.500 0.022 0.000 0.773 83 K HN 0.398 nan 8.250 nan 0.000 0.474 84 L N 1.001 122.241 121.223 0.028 0.000 2.202 84 L HA 0.044 4.384 4.340 -0.001 0.000 0.205 84 L C 2.503 179.417 176.870 0.072 0.000 1.083 84 L CA 0.698 55.565 54.840 0.044 0.000 0.790 84 L CB -0.242 41.829 42.059 0.020 0.000 0.942 84 L HN 0.082 nan 8.230 nan 0.000 0.452 85 K N 0.735 121.162 120.400 0.045 0.000 2.044 85 K HA -0.181 4.138 4.320 -0.001 0.000 0.210 85 K C -0.583 176.090 176.600 0.121 0.000 1.049 85 K CA 1.776 58.104 56.287 0.068 0.000 0.927 85 K CB -0.755 31.763 32.500 0.029 0.000 0.713 85 K HN 0.162 nan 8.250 nan 0.000 0.443 86 P HA -0.122 nan 4.420 nan 0.000 0.217 86 P C 1.369 178.727 177.300 0.095 0.000 1.150 86 P CA 0.975 64.122 63.100 0.078 0.000 0.832 86 P CB 0.035 31.764 31.700 0.048 0.000 0.787 87 V N -1.202 118.777 119.914 0.108 0.000 2.307 87 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 87 V C 2.434 178.622 176.094 0.156 0.000 1.045 87 V CA 1.617 63.985 62.300 0.114 0.000 1.024 87 V CB -1.495 30.389 31.823 0.102 0.000 0.651 87 V HN -0.010 nan 8.190 nan 0.000 0.449 88 Y N 1.547 121.883 120.300 0.061 0.000 2.128 88 Y HA -0.291 4.258 4.550 -0.002 0.000 0.284 88 Y C 2.384 178.318 175.900 0.056 0.000 1.154 88 Y CA 2.187 60.324 58.100 0.063 0.000 1.149 88 Y CB -0.319 38.167 38.460 0.044 0.000 0.976 88 Y HN 0.304 nan 8.280 nan 0.000 0.505 89 D N -0.830 119.689 120.400 0.197 0.000 2.178 89 D HA -0.159 4.481 4.640 -0.001 0.000 0.201 89 D C 2.370 178.688 176.300 0.030 0.000 0.980 89 D CA 1.605 55.667 54.000 0.102 0.000 0.842 89 D CB -0.407 40.464 40.800 0.118 0.000 0.948 89 D HN 0.508 nan 8.370 nan 0.000 0.472 90 S N -0.635 115.093 115.700 0.046 0.000 2.489 90 S HA 0.022 4.491 4.470 -0.001 0.000 0.228 90 S C 1.082 175.715 174.600 0.056 0.000 0.995 90 S CA -0.069 58.160 58.200 0.048 0.000 0.934 90 S CB -0.114 63.121 63.200 0.059 0.000 0.771 90 S HN 0.088 nan 8.310 nan 0.000 0.522 91 L N 2.817 124.050 121.223 0.016 0.000 2.439 91 L HA 0.376 4.715 4.340 -0.001 0.000 0.259 91 L C 0.616 177.444 176.870 -0.069 0.000 1.129 91 L CA -0.925 53.928 54.840 0.021 0.000 0.803 91 L CB 0.435 42.486 42.059 -0.015 0.000 1.161 91 L HN 0.366 nan 8.230 nan 0.000 0.462 92 D N 0.724 121.083 120.400 -0.069 0.000 2.411 92 D HA 0.122 4.761 4.640 -0.001 0.000 0.251 92 D C 0.740 176.939 176.300 -0.170 0.000 1.201 92 D CA -0.158 53.778 54.000 -0.107 0.000 0.996 92 D CB 1.390 42.124 40.800 -0.110 0.000 1.101 92 D HN 0.560 nan 8.370 nan 0.000 0.504 93 A N 0.585 123.320 122.820 -0.141 0.000 1.908 93 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 93 A C 2.375 179.848 177.584 -0.186 0.000 1.181 93 A CA 1.708 53.667 52.037 -0.130 0.000 0.627 93 A CB -0.952 18.021 19.000 -0.045 0.000 0.818 93 A HN 0.440 nan 8.150 nan 0.000 0.445 94 V N -0.024 119.713 119.914 -0.295 0.000 2.307 94 V HA -0.264 3.856 4.120 -0.001 0.000 0.245 94 V C 2.598 178.357 176.094 -0.559 0.000 1.045 94 V CA 2.231 64.187 62.300 -0.574 0.000 1.024 94 V CB -0.857 30.497 31.823 -0.781 0.000 0.651 94 V HN 0.534 nan 8.190 nan 0.000 0.449 95 R N -0.258 119.983 120.500 -0.432 0.000 2.120 95 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 95 R C 2.513 178.657 176.300 -0.260 0.000 1.123 95 R CA 1.167 57.048 56.100 -0.365 0.000 0.975 95 R CB -0.357 29.824 30.300 -0.199 0.000 0.866 95 R HN 0.478 nan 8.270 nan 0.000 0.446 96 R N 0.488 120.846 120.500 -0.237 0.000 2.091 96 R HA -0.120 4.219 4.340 -0.001 0.000 0.238 96 R C 2.350 178.607 176.300 -0.073 0.000 1.136 96 R CA 1.527 57.496 56.100 -0.219 0.000 0.959 96 R CB -0.395 29.643 30.300 -0.437 0.000 0.856 96 R HN 0.216 nan 8.270 nan 0.000 0.437 97 A N 1.054 123.794 122.820 -0.133 0.000 1.933 97 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 97 A C 2.338 179.824 177.584 -0.164 0.000 1.175 97 A CA 1.672 53.663 52.037 -0.076 0.000 0.628 97 A CB -0.576 18.446 19.000 0.036 0.000 0.814 97 A HN 0.417 nan 8.150 nan 0.000 0.444 98 A N -0.701 121.888 122.820 -0.385 0.000 1.933 98 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 98 A C 2.100 179.479 177.584 -0.341 0.000 1.175 98 A CA 1.669 53.351 52.037 -0.591 0.000 0.628 98 A CB -0.498 17.606 19.000 -1.494 0.000 0.814 98 A HN 0.617 nan 8.150 nan 0.000 0.444 99 L N -0.154 121.012 121.223 -0.094 0.000 2.109 99 L HA -0.005 4.334 4.340 -0.001 0.000 0.207 99 L C 2.165 179.105 176.870 0.117 0.000 1.086 99 L CA 1.435 56.407 54.840 0.219 0.000 0.760 99 L CB -0.364 41.902 42.059 0.345 0.000 0.910 99 L HN 0.425 nan 8.230 nan 0.000 0.437 100 I N -0.310 120.317 120.570 0.095 0.000 2.226 100 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 100 I C 2.367 178.522 176.117 0.063 0.000 1.100 100 I CA 1.355 62.698 61.300 0.072 0.000 1.374 100 I CB -0.610 37.416 38.000 0.044 0.000 1.057 100 I HN 0.432 nan 8.210 nan 0.000 0.413 101 N N 1.442 120.153 118.700 0.018 0.000 2.069 101 N HA -0.212 4.528 4.740 -0.001 0.000 0.191 101 N C 1.964 177.541 175.510 0.112 0.000 1.031 101 N CA 1.857 54.936 53.050 0.048 0.000 0.852 101 N CB -0.131 38.374 38.487 0.030 0.000 1.018 101 N HN 0.279 nan 8.380 nan 0.000 0.423 102 M N -0.041 119.580 119.600 0.034 0.000 2.117 102 M HA -0.137 4.343 4.480 -0.001 0.000 0.262 102 M C 2.202 178.462 176.300 -0.068 0.000 1.065 102 M CA 1.099 56.333 55.300 -0.109 0.000 1.114 102 M CB -0.132 32.281 32.600 -0.311 0.000 1.361 102 M HN -0.044 nan 8.290 nan 0.000 0.408 103 V N -0.267 119.648 119.914 0.001 0.000 2.407 103 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 103 V C 2.068 178.205 176.094 0.072 0.000 1.055 103 V CA 1.770 64.077 62.300 0.012 0.000 1.049 103 V CB -0.768 31.062 31.823 0.011 0.000 0.662 103 V HN 0.384 nan 8.190 nan 0.000 0.455 104 F N 0.565 120.505 119.950 -0.016 0.000 2.134 104 F HA -0.215 4.312 4.527 -0.002 0.000 0.299 104 F C 2.571 178.393 175.800 0.036 0.000 1.097 104 F CA 2.322 60.334 58.000 0.019 0.000 1.264 104 F CB -0.125 38.903 39.000 0.047 0.000 1.001 104 F HN 0.114 nan 8.300 nan 0.000 0.479 105 Q N 0.110 120.091 119.800 0.302 0.000 2.049 105 Q HA -0.178 4.162 4.340 -0.001 0.000 0.198 105 Q C 2.006 178.055 176.000 0.081 0.000 0.971 105 Q CA 1.954 57.890 55.803 0.221 0.000 0.833 105 Q CB -0.088 28.813 28.738 0.271 0.000 0.896 105 Q HN 0.631 nan 8.270 nan 0.000 0.434 106 M N -2.409 117.199 119.600 0.014 0.000 2.313 106 M HA 0.393 4.872 4.480 -0.001 0.000 0.273 106 M C 0.433 176.719 176.300 -0.023 0.000 1.049 106 M CA 0.539 55.835 55.300 -0.006 0.000 1.004 106 M CB 1.286 33.854 32.600 -0.054 0.000 1.461 106 M HN 0.099 nan 8.290 nan 0.000 0.514 107 G N 2.407 111.182 108.800 -0.043 0.000 2.733 107 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.686 107 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.686 107 G C 0.011 174.890 174.900 -0.035 0.000 1.373 107 G CA 0.106 45.177 45.100 -0.048 0.000 0.838 107 G HN 0.688 nan 8.290 nan 0.000 0.588 108 E N -0.409 119.771 120.200 -0.033 0.000 2.118 108 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 108 E C 2.240 178.836 176.600 -0.006 0.000 0.992 108 E CA 2.179 58.565 56.400 -0.023 0.000 0.804 108 E CB -0.323 29.361 29.700 -0.028 0.000 0.741 108 E HN 0.605 nan 8.360 nan 0.000 0.458 109 T N 0.161 114.713 114.554 -0.003 0.000 2.777 109 T HA -0.065 4.284 4.350 -0.001 0.000 0.266 109 T C 1.780 176.504 174.700 0.040 0.000 1.040 109 T CA 1.212 63.319 62.100 0.013 0.000 1.141 109 T CB -0.619 68.253 68.868 0.006 0.000 0.868 109 T HN 0.444 nan 8.240 nan 0.000 0.444 110 G N 1.288 110.113 108.800 0.042 0.000 2.433 110 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.216 110 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.216 110 G C 1.867 176.857 174.900 0.149 0.000 1.186 110 G CA 0.913 46.070 45.100 0.094 0.000 0.779 110 G HN 0.575 nan 8.290 nan 0.000 0.543 111 A N 1.218 124.048 122.820 0.017 0.000 1.902 111 A HA 0.248 4.567 4.320 -0.001 0.000 0.217 111 A C 2.788 180.424 177.584 0.086 0.000 1.181 111 A CA 2.276 54.275 52.037 -0.064 0.000 0.623 111 A CB -0.828 18.095 19.000 -0.129 0.000 0.818 111 A HN 0.904 nan 8.150 nan 0.000 0.443 112 A N -0.568 122.294 122.820 0.070 0.000 2.125 112 A HA 0.135 4.454 4.320 -0.001 0.000 0.219 112 A C 2.183 179.831 177.584 0.108 0.000 1.156 112 A CA 1.630 53.710 52.037 0.072 0.000 0.671 112 A CB -1.118 17.904 19.000 0.037 0.000 0.794 112 A HN 0.769 nan 8.150 nan 0.000 0.459 113 G N -1.848 107.047 108.800 0.158 0.000 2.598 113 G HA2 0.037 3.997 3.960 -0.001 0.000 0.215 113 G HA3 0.037 3.997 3.960 -0.001 0.000 0.215 113 G C 0.444 175.378 174.900 0.057 0.000 1.131 113 G CA 0.093 45.253 45.100 0.099 0.000 0.785 113 G HN 0.396 nan 8.290 nan 0.000 0.539 114 F N 2.092 122.020 119.950 -0.037 0.000 2.833 114 F HA 0.230 4.756 4.527 -0.002 0.000 0.327 114 F C 2.042 177.820 175.800 -0.037 0.000 1.184 114 F CA -0.379 57.598 58.000 -0.037 0.000 1.328 114 F CB -0.504 38.456 39.000 -0.067 0.000 1.440 114 F HN -0.072 nan 8.300 nan 0.000 0.569 115 T N -0.259 114.329 114.554 0.057 0.000 2.620 115 T HA -0.285 4.065 4.350 -0.001 0.000 0.267 115 T C 2.046 176.758 174.700 0.019 0.000 1.044 115 T CA 2.012 64.129 62.100 0.029 0.000 1.161 115 T CB -0.099 68.768 68.868 -0.002 0.000 0.862 115 T HN 0.362 nan 8.240 nan 0.000 0.438 116 N N 0.825 119.527 118.700 0.004 0.000 2.142 116 N HA -0.019 4.720 4.740 -0.001 0.000 0.186 116 N C 2.218 177.733 175.510 0.008 0.000 1.023 116 N CA 1.054 54.103 53.050 -0.003 0.000 0.852 116 N CB -0.525 37.952 38.487 -0.017 0.000 0.998 116 N HN 0.299 nan 8.380 nan 0.000 0.424 117 S N 1.458 117.185 115.700 0.045 0.000 2.368 117 S HA 0.033 4.503 4.470 -0.001 0.000 0.225 117 S C 2.181 176.767 174.600 -0.023 0.000 1.030 117 S CA 0.576 58.797 58.200 0.035 0.000 0.999 117 S CB -0.251 63.022 63.200 0.121 0.000 0.844 117 S HN 0.236 nan 8.310 nan 0.000 0.459 118 L N 1.159 122.384 121.223 0.005 0.000 2.046 118 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 118 L C 2.756 179.614 176.870 -0.021 0.000 1.077 118 L CA 1.434 56.265 54.840 -0.015 0.000 0.747 118 L CB -0.488 41.584 42.059 0.022 0.000 0.896 118 L HN 0.280 nan 8.230 nan 0.000 0.432 119 R N 0.347 120.837 120.500 -0.017 0.000 2.096 119 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 119 R C 2.263 178.528 176.300 -0.058 0.000 1.127 119 R CA 1.438 57.520 56.100 -0.030 0.000 0.968 119 R CB -0.140 30.145 30.300 -0.025 0.000 0.861 119 R HN 0.290 nan 8.270 nan 0.000 0.440 120 M N 0.394 119.956 119.600 -0.062 0.000 2.175 120 M HA -0.111 4.368 4.480 -0.001 0.000 0.264 120 M C 2.160 178.377 176.300 -0.138 0.000 1.063 120 M CA 1.356 56.598 55.300 -0.096 0.000 1.119 120 M CB -0.038 32.520 32.600 -0.069 0.000 1.377 120 M HN 0.186 nan 8.290 nan 0.000 0.415 121 L N -0.376 120.796 121.223 -0.085 0.000 2.056 121 L HA -0.227 4.113 4.340 -0.001 0.000 0.207 121 L C 2.608 179.441 176.870 -0.062 0.000 1.078 121 L CA 1.374 56.201 54.840 -0.021 0.000 0.749 121 L CB -0.629 41.422 42.059 -0.014 0.000 0.901 121 L HN 0.394 nan 8.230 nan 0.000 0.433 122 Q N 0.017 119.787 119.800 -0.049 0.000 2.226 122 Q HA -0.238 4.101 4.340 -0.001 0.000 0.204 122 Q C 1.913 177.844 176.000 -0.115 0.000 0.975 122 Q CA 1.379 57.158 55.803 -0.040 0.000 0.866 122 Q CB 0.115 28.842 28.738 -0.017 0.000 0.915 122 Q HN 0.542 nan 8.270 nan 0.000 0.440 123 Q N -0.214 119.479 119.800 -0.178 0.000 2.403 123 Q HA 0.027 4.366 4.340 -0.001 0.000 0.203 123 Q C -0.414 175.349 176.000 -0.394 0.000 0.932 123 Q CA 0.207 55.878 55.803 -0.220 0.000 0.945 123 Q CB 0.472 29.103 28.738 -0.177 0.000 1.045 123 Q HN 0.227 nan 8.270 nan 0.000 0.511 124 K N 0.224 120.217 120.400 -0.678 0.000 3.129 124 K HA -0.197 4.122 4.320 -0.001 0.000 0.273 124 K C -0.631 175.165 176.600 -1.340 0.000 1.123 124 K CA 0.540 55.957 56.287 -1.450 0.000 0.800 124 K CB -1.339 30.640 32.500 -0.870 0.000 1.238 124 K HN 0.234 nan 8.250 nan 0.000 0.492 125 R N 0.476 120.505 120.500 -0.784 0.000 3.171 125 R HA 0.100 4.440 4.340 -0.001 0.000 0.241 125 R C 0.756 176.906 176.300 -0.251 0.000 1.421 125 R CA -0.339 55.500 56.100 -0.435 0.000 1.444 125 R CB -0.178 29.982 30.300 -0.233 0.000 1.247 125 R HN 0.271 nan 8.270 nan 0.000 0.636 126 W N 0.936 122.236 121.300 0.001 0.000 2.317 126 W HA -0.209 4.451 4.660 0.000 0.000 0.318 126 W C 1.251 177.780 176.519 0.017 0.000 1.227 126 W CA 0.545 57.899 57.345 0.014 0.000 1.269 126 W CB -0.140 29.338 29.460 0.030 0.000 1.155 126 W HN 0.370 nan 8.180 nan 0.000 0.484 127 D N 0.271 120.794 120.400 0.204 0.000 2.144 127 D HA -0.152 4.487 4.640 -0.001 0.000 0.199 127 D C 1.786 178.132 176.300 0.076 0.000 0.984 127 D CA 1.641 55.715 54.000 0.124 0.000 0.834 127 D CB -0.606 40.247 40.800 0.088 0.000 0.955 127 D HN 0.350 nan 8.370 nan 0.000 0.465 128 E N 0.756 120.980 120.200 0.041 0.000 2.072 128 E HA -0.066 4.284 4.350 -0.001 0.000 0.191 128 E C 2.112 178.728 176.600 0.026 0.000 0.985 128 E CA 1.018 57.427 56.400 0.015 0.000 0.801 128 E CB -0.105 29.584 29.700 -0.018 0.000 0.750 128 E HN 0.213 nan 8.360 nan 0.000 0.452 129 A N 1.671 124.515 122.820 0.041 0.000 1.933 129 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 129 A C 2.430 180.057 177.584 0.072 0.000 1.175 129 A CA 1.620 53.681 52.037 0.040 0.000 0.628 129 A CB -0.691 18.330 19.000 0.036 0.000 0.814 129 A HN 0.289 nan 8.150 nan 0.000 0.444 130 A N -0.672 122.213 122.820 0.109 0.000 1.933 130 A HA 0.003 4.322 4.320 -0.001 0.000 0.218 130 A C 2.229 179.850 177.584 0.062 0.000 1.175 130 A CA 1.778 53.888 52.037 0.122 0.000 0.628 130 A CB -0.817 18.265 19.000 0.136 0.000 0.814 130 A HN 0.366 nan 8.150 nan 0.000 0.444 131 V N 0.931 120.866 119.914 0.035 0.000 2.358 131 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 131 V C 2.501 178.589 176.094 -0.011 0.000 1.047 131 V CA 2.058 64.353 62.300 -0.009 0.000 1.035 131 V CB -0.830 30.989 31.823 -0.006 0.000 0.658 131 V HN 0.746 nan 8.190 nan 0.000 0.452 132 N N 0.214 118.927 118.700 0.023 0.000 2.166 132 N HA -0.129 4.610 4.740 -0.001 0.000 0.186 132 N C 1.899 177.472 175.510 0.104 0.000 1.019 132 N CA 1.348 54.420 53.050 0.038 0.000 0.856 132 N CB -0.074 38.434 38.487 0.035 0.000 0.993 132 N HN 0.420 nan 8.380 nan 0.000 0.426 133 L N 0.800 122.122 121.223 0.165 0.000 2.127 133 L HA -0.124 4.215 4.340 -0.001 0.000 0.211 133 L C 2.463 179.534 176.870 0.335 0.000 1.089 133 L CA 1.140 56.194 54.840 0.356 0.000 0.757 133 L CB -0.352 41.933 42.059 0.376 0.000 0.899 133 L HN 0.183 nan 8.230 nan 0.000 0.434 134 A N -0.399 122.436 122.820 0.024 0.000 2.119 134 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 134 A C 1.229 178.680 177.584 -0.222 0.000 1.153 134 A CA 0.690 52.502 52.037 -0.374 0.000 0.692 134 A CB -0.228 18.298 19.000 -0.789 0.000 0.799 134 A HN 0.276 nan 8.150 nan 0.000 0.458 135 K N 1.798 122.176 120.400 -0.037 0.000 2.307 135 K HA 0.279 4.598 4.320 -0.001 0.000 0.240 135 K C -0.628 176.015 176.600 0.071 0.000 1.214 135 K CA 0.212 56.500 56.287 0.002 0.000 1.149 135 K CB -0.055 32.435 32.500 -0.016 0.000 1.668 135 K HN 0.471 nan 8.250 nan 0.000 0.314 136 S N -0.892 114.911 115.700 0.171 0.000 2.570 136 S HA 0.289 4.758 4.470 -0.001 0.000 0.270 136 S C 0.523 175.289 174.600 0.277 0.000 1.149 136 S CA -1.184 57.151 58.200 0.226 0.000 0.837 136 S CB 1.972 65.458 63.200 0.476 0.000 1.124 136 S HN 0.503 nan 8.310 nan 0.000 0.465 137 R N -0.161 120.481 120.500 0.236 0.000 2.091 137 R HA -0.122 4.217 4.340 -0.001 0.000 0.238 137 R C 1.882 178.367 176.300 0.308 0.000 1.136 137 R CA 2.080 58.313 56.100 0.221 0.000 0.959 137 R CB -0.493 29.917 30.300 0.183 0.000 0.856 137 R HN 0.792 nan 8.270 nan 0.000 0.437 138 W N 0.680 122.119 121.300 0.232 0.000 2.302 138 W HA -0.331 4.330 4.660 0.000 0.000 0.320 138 W C 1.887 178.536 176.519 0.217 0.000 1.241 138 W CA 2.061 59.552 57.345 0.243 0.000 1.264 138 W CB -1.043 28.631 29.460 0.358 0.000 1.154 138 W HN 0.222 nan 8.180 nan 0.000 0.483 139 Y N 1.462 121.768 120.300 0.011 0.000 2.200 139 Y HA -0.217 4.332 4.550 -0.001 0.000 0.290 139 Y C 2.183 178.001 175.900 -0.137 0.000 1.137 139 Y CA 2.705 60.646 58.100 -0.265 0.000 1.163 139 Y CB -0.928 37.479 38.460 -0.089 0.000 0.988 139 Y HN 0.029 nan 8.280 nan 0.000 0.518 140 N N -0.605 118.160 118.700 0.109 0.000 2.244 140 N HA -0.168 4.572 4.740 -0.001 0.000 0.183 140 N C 1.671 177.141 175.510 -0.066 0.000 1.016 140 N CA 1.319 54.380 53.050 0.019 0.000 0.866 140 N CB -0.067 38.484 38.487 0.107 0.000 0.980 140 N HN 0.349 nan 8.380 nan 0.000 0.430 141 Q N -0.417 119.366 119.800 -0.028 0.000 2.096 141 Q HA 0.039 4.378 4.340 -0.001 0.000 0.197 141 Q C 0.504 176.452 176.000 -0.088 0.000 0.964 141 Q CA 1.144 56.930 55.803 -0.028 0.000 0.838 141 Q CB -0.142 28.622 28.738 0.043 0.000 0.906 141 Q HN 0.438 nan 8.270 nan 0.000 0.444 142 T N -1.812 112.645 114.554 -0.161 0.000 3.410 142 T HA 0.311 4.661 4.350 -0.001 0.000 0.328 142 T C -2.365 172.103 174.700 -0.386 0.000 1.567 142 T CA -1.641 60.342 62.100 -0.196 0.000 1.626 142 T CB 1.443 70.257 68.868 -0.089 0.000 0.939 142 T HN -0.113 nan 8.240 nan 0.000 0.656 143 P HA -0.066 nan 4.420 nan 0.000 0.216 143 P C 1.288 178.308 177.300 -0.468 0.000 1.153 143 P CA 1.004 63.693 63.100 -0.685 0.000 0.848 143 P CB 0.224 31.546 31.700 -0.630 0.000 0.787 144 N N -0.333 118.195 118.700 -0.286 0.000 2.142 144 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 144 N C 1.995 177.399 175.510 -0.178 0.000 1.023 144 N CA 0.849 53.779 53.050 -0.199 0.000 0.852 144 N CB -0.637 37.767 38.487 -0.139 0.000 0.998 144 N HN 0.133 nan 8.380 nan 0.000 0.424 145 R N 0.973 121.379 120.500 -0.157 0.000 2.066 145 R HA 0.027 4.366 4.340 -0.001 0.000 0.232 145 R C 1.977 178.211 176.300 -0.110 0.000 1.131 145 R CA 1.196 57.252 56.100 -0.074 0.000 0.955 145 R CB -0.236 30.069 30.300 0.009 0.000 0.851 145 R HN 0.149 nan 8.270 nan 0.000 0.432 146 A N 1.607 124.202 122.820 -0.375 0.000 1.908 146 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 146 A C 2.041 179.486 177.584 -0.232 0.000 1.181 146 A CA 1.768 53.382 52.037 -0.706 0.000 0.627 146 A CB -0.379 17.881 19.000 -1.234 0.000 0.818 146 A HN 0.350 nan 8.150 nan 0.000 0.445 147 K N -0.706 119.604 120.400 -0.150 0.000 2.103 147 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 147 K C 2.308 178.910 176.600 0.003 0.000 1.048 147 K CA 1.524 57.813 56.287 0.003 0.000 0.930 147 K CB -0.210 32.277 32.500 -0.022 0.000 0.716 147 K HN 0.417 nan 8.250 nan 0.000 0.444 148 R N 0.471 120.936 120.500 -0.059 0.000 2.081 148 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 148 R C 2.344 178.701 176.300 0.096 0.000 1.131 148 R CA 1.289 57.326 56.100 -0.104 0.000 0.960 148 R CB -0.423 29.664 30.300 -0.354 0.000 0.856 148 R HN 0.023 nan 8.270 nan 0.000 0.436 149 V N 1.410 121.443 119.914 0.200 0.000 2.358 149 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 149 V C 2.280 178.524 176.094 0.249 0.000 1.047 149 V CA 1.658 64.112 62.300 0.256 0.000 1.035 149 V CB -0.403 31.691 31.823 0.451 0.000 0.658 149 V HN 0.262 nan 8.190 nan 0.000 0.452 150 I N 0.115 120.891 120.570 0.343 0.000 2.208 150 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 150 I C 2.548 178.810 176.117 0.241 0.000 1.097 150 I CA 1.917 63.442 61.300 0.375 0.000 1.363 150 I CB -0.640 37.538 38.000 0.296 0.000 1.051 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 T N -0.071 114.564 114.554 0.135 0.000 2.833 151 T HA -0.150 4.199 4.350 -0.001 0.000 0.269 151 T C 1.881 176.595 174.700 0.024 0.000 1.054 151 T CA 1.907 64.050 62.100 0.071 0.000 1.135 151 T CB -0.274 68.614 68.868 0.034 0.000 0.869 151 T HN 0.398 nan 8.240 nan 0.000 0.466 152 T N 1.582 116.138 114.554 0.004 0.000 2.746 152 T HA -0.022 4.327 4.350 -0.001 0.000 0.267 152 T C 1.545 176.110 174.700 -0.225 0.000 1.039 152 T CA 0.938 62.948 62.100 -0.150 0.000 1.142 152 T CB -0.443 68.320 68.868 -0.175 0.000 0.866 152 T HN 0.254 nan 8.240 nan 0.000 0.444 153 F N 1.327 121.218 119.950 -0.098 0.000 2.146 153 F HA 0.083 4.610 4.527 -0.000 0.000 0.298 153 F C 2.581 178.247 175.800 -0.225 0.000 1.096 153 F CA 0.659 58.572 58.000 -0.144 0.000 1.275 153 F CB -0.403 38.616 39.000 0.031 0.000 1.008 153 F HN -0.022 nan 8.300 nan 0.000 0.480 154 R N -0.191 120.377 120.500 0.114 0.000 2.066 154 R HA -0.141 4.199 4.340 -0.001 0.000 0.232 154 R C 2.154 178.386 176.300 -0.114 0.000 1.131 154 R CA 2.056 58.198 56.100 0.070 0.000 0.955 154 R CB -0.375 29.992 30.300 0.112 0.000 0.851 154 R HN 0.410 nan 8.270 nan 0.000 0.432 155 T N -4.450 110.011 114.554 -0.155 0.000 3.037 155 T HA 0.183 4.532 4.350 -0.001 0.000 0.252 155 T C 1.292 175.811 174.700 -0.302 0.000 1.073 155 T CA 0.555 62.545 62.100 -0.182 0.000 1.091 155 T CB 0.646 69.455 68.868 -0.099 0.000 0.935 155 T HN 0.391 nan 8.240 nan 0.000 0.488 156 G N 1.789 110.349 108.800 -0.401 0.000 2.153 156 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.252 156 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.252 156 G C 0.246 174.910 174.900 -0.393 0.000 0.994 156 G CA 0.841 45.669 45.100 -0.453 0.000 0.698 156 G HN 1.253 nan 8.290 nan 0.000 0.521 157 T N -4.716 109.637 114.554 -0.334 0.000 2.888 157 T HA 0.595 4.944 4.350 -0.001 0.000 0.288 157 T C 0.351 174.884 174.700 -0.279 0.000 1.063 157 T CA -0.508 61.425 62.100 -0.277 0.000 1.010 157 T CB 1.384 70.195 68.868 -0.094 0.000 1.214 157 T HN 0.289 nan 8.240 nan 0.000 0.533 158 W N 0.198 121.500 121.300 0.004 0.000 3.325 158 W HA 0.256 4.915 4.660 -0.000 0.000 0.370 158 W C 0.902 177.486 176.519 0.108 0.000 1.169 158 W CA -0.590 56.795 57.345 0.066 0.000 1.874 158 W CB 0.135 29.613 29.460 0.030 0.000 1.076 158 W HN 0.726 nan 8.180 nan 0.000 0.684 159 D N 0.889 121.418 120.400 0.216 0.000 2.203 159 D HA -0.224 4.415 4.640 -0.001 0.000 0.199 159 D C 2.175 178.542 176.300 0.111 0.000 0.997 159 D CA 1.709 55.792 54.000 0.139 0.000 0.863 159 D CB -0.447 40.392 40.800 0.065 0.000 0.928 159 D HN 0.218 nan 8.370 nan 0.000 0.458 160 A N -0.675 122.207 122.820 0.102 0.000 2.168 160 A HA -0.105 4.214 4.320 -0.001 0.000 0.215 160 A C 1.130 178.588 177.584 -0.211 0.000 1.152 160 A CA 0.594 52.590 52.037 -0.070 0.000 0.716 160 A CB -0.431 18.486 19.000 -0.139 0.000 0.794 160 A HN 0.255 nan 8.150 nan 0.000 0.465 161 Y N -0.191 120.174 120.300 0.110 0.000 2.507 161 Y HA 0.265 4.814 4.550 -0.001 0.000 0.254 161 Y C 0.781 176.706 175.900 0.043 0.000 1.171 161 Y CA -0.103 58.047 58.100 0.082 0.000 1.238 161 Y CB 0.325 38.854 38.460 0.116 0.000 1.148 161 Y HN 0.142 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.486 120.400 0.143 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.339 56.287 0.086 0.000 0.838 162 K CB 0.000 32.554 32.500 0.090 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543