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 1u90_1_B DATA FIRST_RESID 13 DATA SEQUENCE ALHKVIMVGS GGVGKSALTL QFMYDEFVED YEPTKADSYR KKVVLDGEEV DATA SEQUENCE QIDILDTAGQ EDYAAIRDNY FRSGEGFLCV FSITEMESFA ATADFREQIL DATA SEQUENCE RVKEDENVPF LLVGNKSDLE DKRQVSVEEA KNRADQWNVN YVETSAKTRA DATA SEQUENCE NVDKVFFDLM REIRAR 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.396 177.584 -0.313 0.000 1.274 13 A CA 0.000 51.921 52.037 -0.193 0.000 0.836 13 A CB 0.000 18.907 19.000 -0.154 0.000 0.831 14 L N 3.993 125.003 121.223 -0.356 0.000 2.322 14 L HA 0.742 5.079 4.340 -0.005 0.000 0.281 14 L C -1.074 175.558 176.870 -0.398 0.000 1.014 14 L CA -0.621 54.047 54.840 -0.286 0.000 0.815 14 L CB 1.278 43.267 42.059 -0.116 0.000 1.247 14 L HN 0.830 nan 8.230 nan 0.000 0.421 15 H N 4.152 123.237 119.070 0.025 0.000 2.529 15 H HA 0.387 4.940 4.556 -0.005 0.000 0.348 15 H C -1.006 174.326 175.328 0.005 0.000 1.079 15 H CA -0.812 55.245 56.048 0.015 0.000 1.198 15 H CB 1.870 31.645 29.762 0.023 0.000 1.521 15 H HN 0.461 nan 8.280 nan 0.000 0.514 16 K N 2.457 122.920 120.400 0.105 0.000 2.240 16 K HA 0.467 4.784 4.320 -0.005 0.000 0.271 16 K C -0.544 176.016 176.600 -0.067 0.000 1.018 16 K CA -0.600 55.701 56.287 0.022 0.000 0.874 16 K CB 1.918 34.428 32.500 0.015 0.000 1.098 16 K HN 0.137 nan 8.250 nan 0.000 0.458 17 V N 4.713 124.585 119.914 -0.071 0.000 2.555 17 V HA 0.405 4.522 4.120 -0.005 0.000 0.302 17 V C -0.337 175.642 176.094 -0.192 0.000 1.038 17 V CA -0.965 61.237 62.300 -0.163 0.000 0.887 17 V CB 1.696 33.490 31.823 -0.047 0.000 0.991 17 V HN 0.620 nan 8.190 nan 0.000 0.434 18 I N 5.147 125.501 120.570 -0.361 0.000 2.378 18 I HA 0.460 4.627 4.170 -0.005 0.000 0.291 18 I C -0.254 175.763 176.117 -0.167 0.000 0.992 18 I CA -0.736 60.412 61.300 -0.253 0.000 1.154 18 I CB 1.790 39.583 38.000 -0.346 0.000 1.315 18 I HN 0.417 nan 8.210 nan 0.000 0.448 19 M N 7.226 126.776 119.600 -0.083 0.000 2.108 19 M HA 0.426 4.903 4.480 -0.005 0.000 0.354 19 M C -0.106 176.145 176.300 -0.082 0.000 1.229 19 M CA -0.598 54.646 55.300 -0.094 0.000 1.081 19 M CB 1.125 33.698 32.600 -0.045 0.000 1.606 19 M HN 0.443 nan 8.290 nan 0.000 0.467 20 V N 0.611 120.421 119.914 -0.173 0.000 3.040 20 V HA 1.149 5.266 4.120 -0.005 0.000 0.312 20 V C -0.130 175.630 176.094 -0.557 0.000 1.115 20 V CA -0.445 61.676 62.300 -0.298 0.000 0.998 20 V CB 1.866 33.540 31.823 -0.248 0.000 1.042 20 V HN 1.053 nan 8.190 nan 0.000 0.433 21 G N 1.190 109.368 108.800 -1.036 0.000 2.350 21 G HA2 0.518 4.475 3.960 -0.005 0.000 0.304 21 G HA3 0.518 4.475 3.960 -0.005 0.000 0.304 21 G C -0.595 174.073 174.900 -0.386 0.000 1.421 21 G CA -0.190 44.403 45.100 -0.844 0.000 0.934 21 G HN 1.921 nan 8.290 nan 0.000 0.632 22 S N -0.596 115.158 115.700 0.090 0.000 2.617 22 S HA 0.656 5.123 4.470 -0.005 0.000 0.259 22 S C 1.149 175.849 174.600 0.168 0.000 1.301 22 S CA 0.283 58.659 58.200 0.294 0.000 0.984 22 S CB 0.959 64.358 63.200 0.331 0.000 0.954 22 S HN 2.133 nan 8.310 nan 0.000 0.572 23 G N -0.975 107.929 108.800 0.173 0.000 2.432 23 G HA2 0.437 4.394 3.960 -0.005 0.000 0.239 23 G HA3 0.437 4.394 3.960 -0.005 0.000 0.239 23 G C 1.107 176.075 174.900 0.113 0.000 1.291 23 G CA -0.218 44.960 45.100 0.131 0.000 0.863 23 G HN 2.074 nan 8.290 nan 0.000 0.560 24 G N -0.172 108.687 108.800 0.098 0.000 2.168 24 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.257 24 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.257 24 G C 1.141 176.093 174.900 0.085 0.000 0.997 24 G CA 1.057 46.212 45.100 0.091 0.000 0.708 24 G HN 1.943 nan 8.290 nan 0.000 0.520 25 V N -3.239 116.721 119.914 0.078 0.000 3.129 25 V HA 0.571 4.688 4.120 -0.005 0.000 0.259 25 V C 1.874 177.984 176.094 0.026 0.000 1.116 25 V CA 1.535 63.871 62.300 0.060 0.000 1.127 25 V CB 0.043 31.906 31.823 0.068 0.000 0.742 25 V HN 2.188 nan 8.190 nan 0.000 0.474 26 G N 0.169 108.991 108.800 0.037 0.000 2.151 26 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.140 26 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.140 26 G C 0.540 175.445 174.900 0.009 0.000 1.020 26 G CA 0.223 45.344 45.100 0.036 0.000 0.688 26 G HN 0.442 nan 8.290 nan 0.000 0.500 27 K N 0.556 120.958 120.400 0.003 0.000 2.032 27 K HA -0.072 4.245 4.320 -0.005 0.000 0.209 27 K C 2.595 179.186 176.600 -0.015 0.000 1.048 27 K CA 1.831 58.108 56.287 -0.016 0.000 0.927 27 K CB -0.228 32.267 32.500 -0.008 0.000 0.712 27 K HN 0.311 nan 8.250 nan 0.000 0.441 28 S N 0.791 116.492 115.700 0.003 0.000 2.368 28 S HA -0.111 4.356 4.470 -0.005 0.000 0.224 28 S C 2.167 176.685 174.600 -0.136 0.000 1.029 28 S CA 1.127 59.281 58.200 -0.077 0.000 0.988 28 S CB -0.231 62.989 63.200 0.034 0.000 0.838 28 S HN 0.438 nan 8.310 nan 0.000 0.462 29 A N 1.399 124.206 122.820 -0.023 0.000 1.940 29 A HA -0.031 4.286 4.320 -0.005 0.000 0.219 29 A C 2.115 179.722 177.584 0.039 0.000 1.176 29 A CA 1.184 53.249 52.037 0.047 0.000 0.631 29 A CB -0.713 18.407 19.000 0.200 0.000 0.814 29 A HN 0.448 nan 8.150 nan 0.000 0.446 30 L N -0.995 120.241 121.223 0.021 0.000 2.056 30 L HA -0.138 4.199 4.340 -0.005 0.000 0.207 30 L C 2.819 179.732 176.870 0.072 0.000 1.078 30 L CA 1.699 56.570 54.840 0.052 0.000 0.749 30 L CB -0.799 41.277 42.059 0.028 0.000 0.901 30 L HN 0.346 nan 8.230 nan 0.000 0.433 31 T N 0.327 114.869 114.554 -0.021 0.000 2.708 31 T HA -0.164 4.183 4.350 -0.005 0.000 0.266 31 T C 1.924 176.443 174.700 -0.301 0.000 1.037 31 T CA 1.281 63.281 62.100 -0.167 0.000 1.146 31 T CB -0.255 68.417 68.868 -0.327 0.000 0.865 31 T HN 0.192 nan 8.240 nan 0.000 0.435 32 L N 0.663 121.707 121.223 -0.297 0.000 2.201 32 L HA -0.062 4.275 4.340 -0.005 0.000 0.212 32 L C 3.009 179.830 176.870 -0.081 0.000 1.105 32 L CA 0.885 55.600 54.840 -0.209 0.000 0.775 32 L CB -0.498 41.442 42.059 -0.198 0.000 0.913 32 L HN 0.193 nan 8.230 nan 0.000 0.440 33 Q N -0.393 119.386 119.800 -0.035 0.000 2.046 33 Q HA -0.193 4.144 4.340 -0.005 0.000 0.200 33 Q C 2.178 178.144 176.000 -0.058 0.000 0.975 33 Q CA 1.673 57.479 55.803 0.005 0.000 0.836 33 Q CB -0.271 28.494 28.738 0.044 0.000 0.896 33 Q HN 0.414 nan 8.270 nan 0.000 0.428 34 F N 0.611 120.400 119.950 -0.269 0.000 2.186 34 F HA -0.186 4.338 4.527 -0.006 0.000 0.299 34 F C 2.041 177.570 175.800 -0.451 0.000 1.090 34 F CA 1.099 58.848 58.000 -0.418 0.000 1.307 34 F CB -0.053 38.462 39.000 -0.807 0.000 1.019 34 F HN 0.014 nan 8.300 nan 0.000 0.489 35 M N -1.062 118.207 119.600 -0.552 0.000 2.098 35 M HA -0.147 4.330 4.480 -0.005 0.000 0.262 35 M C 1.451 177.195 176.300 -0.928 0.000 1.072 35 M CA 1.832 56.612 55.300 -0.867 0.000 1.133 35 M CB -1.292 30.690 32.600 -1.030 0.000 1.344 35 M HN 0.251 nan 8.290 nan 0.000 0.414 36 Y N -0.403 119.788 120.300 -0.182 0.000 2.557 36 Y HA 0.160 4.708 4.550 -0.004 0.000 0.247 36 Y C -0.030 175.811 175.900 -0.098 0.000 1.164 36 Y CA -0.814 57.211 58.100 -0.124 0.000 1.218 36 Y CB 0.257 38.666 38.460 -0.085 0.000 1.210 36 Y HN 0.301 nan 8.280 nan 0.000 0.529 37 D N 1.044 121.429 120.400 -0.024 0.000 2.945 37 D HA -0.197 4.440 4.640 -0.005 0.000 0.225 37 D C -0.322 176.002 176.300 0.041 0.000 1.158 37 D CA 1.042 55.036 54.000 -0.010 0.000 0.805 37 D CB -1.022 39.764 40.800 -0.023 0.000 1.098 37 D HN 0.555 nan 8.370 nan 0.000 0.426 38 E N -0.689 119.557 120.200 0.077 0.000 2.340 38 E HA 0.365 4.712 4.350 -0.005 0.000 0.273 38 E C -0.723 175.974 176.600 0.162 0.000 0.891 38 E CA -0.874 55.586 56.400 0.101 0.000 0.757 38 E CB 1.695 31.439 29.700 0.074 0.000 1.231 38 E HN -0.062 nan 8.360 nan 0.000 0.439 39 F N 3.008 122.954 119.950 -0.007 0.000 2.438 39 F HA 0.227 4.753 4.527 -0.001 0.000 0.360 39 F C -0.794 175.004 175.800 -0.004 0.000 1.118 39 F CA -0.752 57.241 58.000 -0.011 0.000 1.164 39 F CB 0.374 39.368 39.000 -0.009 0.000 1.131 39 F HN 0.058 nan 8.300 nan 0.000 0.527 40 V N 7.010 126.844 119.914 -0.132 0.000 2.333 40 V HA 0.243 4.360 4.120 -0.005 0.000 0.274 40 V C -0.080 175.780 176.094 -0.391 0.000 1.028 40 V CA -0.764 61.401 62.300 -0.225 0.000 0.851 40 V CB 0.829 32.592 31.823 -0.100 0.000 1.000 40 V HN 0.622 nan 8.190 nan 0.000 0.456 41 E N 3.459 123.359 120.200 -0.501 0.000 2.301 41 E HA 0.281 4.628 4.350 -0.005 0.000 0.275 41 E C -0.401 176.113 176.600 -0.144 0.000 1.030 41 E CA -0.517 55.620 56.400 -0.438 0.000 0.852 41 E CB 0.639 30.043 29.700 -0.494 0.000 1.060 41 E HN 0.661 nan 8.360 nan 0.000 0.401 42 D N 1.274 121.635 120.400 -0.064 0.000 2.689 42 D HA -0.243 4.395 4.640 -0.005 0.000 0.237 42 D C -0.741 175.598 176.300 0.065 0.000 1.148 42 D CA 0.915 54.920 54.000 0.008 0.000 0.656 42 D CB -1.537 39.253 40.800 -0.015 0.000 1.050 42 D HN 0.408 nan 8.370 nan 0.000 0.426 43 Y N 1.088 121.365 120.300 -0.038 0.000 2.480 43 Y HA 0.159 4.710 4.550 0.002 0.000 0.338 43 Y C 0.990 176.897 175.900 0.012 0.000 1.220 43 Y CA -0.386 57.708 58.100 -0.010 0.000 1.430 43 Y CB 0.646 39.109 38.460 0.005 0.000 1.311 43 Y HN -0.023 nan 8.280 nan 0.000 0.575 44 E N 7.920 127.894 120.200 -0.376 0.000 3.072 44 E HA -0.096 4.251 4.350 -0.005 0.000 0.241 44 E C -1.881 174.684 176.600 -0.058 0.000 0.962 44 E CA -0.629 55.627 56.400 -0.239 0.000 0.955 44 E CB 0.484 29.971 29.700 -0.355 0.000 0.899 44 E HN 0.435 nan 8.360 nan 0.000 0.547 45 P HA -0.141 nan 4.420 nan 0.000 0.222 45 P C 0.888 178.230 177.300 0.070 0.000 1.147 45 P CA 1.121 64.260 63.100 0.065 0.000 0.790 45 P CB 0.328 32.062 31.700 0.057 0.000 0.780 46 T N -1.830 112.747 114.554 0.040 0.000 3.060 46 T HA 0.070 4.417 4.350 -0.005 0.000 0.249 46 T C 0.752 175.486 174.700 0.056 0.000 1.079 46 T CA -0.287 61.844 62.100 0.052 0.000 1.013 46 T CB -0.410 68.480 68.868 0.036 0.000 0.975 46 T HN -0.010 nan 8.240 nan 0.000 0.518 47 K N 2.015 122.440 120.400 0.043 0.000 2.316 47 K HA 0.552 4.869 4.320 -0.005 0.000 0.289 47 K C -0.712 175.978 176.600 0.151 0.000 1.070 47 K CA -0.372 55.953 56.287 0.063 0.000 0.928 47 K CB 0.510 33.000 32.500 -0.016 0.000 1.039 47 K HN 0.237 nan 8.250 nan 0.000 0.480 48 A N 4.163 127.058 122.820 0.124 0.000 2.317 48 A HA 0.496 4.813 4.320 -0.005 0.000 0.327 48 A C -1.073 176.573 177.584 0.102 0.000 1.178 48 A CA -0.524 51.591 52.037 0.130 0.000 0.817 48 A CB 1.215 20.274 19.000 0.100 0.000 1.189 48 A HN 0.859 nan 8.150 nan 0.000 0.489 49 D N -0.192 120.276 120.400 0.115 0.000 2.671 49 D HA 0.516 5.153 4.640 -0.005 0.000 0.273 49 D C -0.795 175.483 176.300 -0.036 0.000 1.264 49 D CA 0.209 54.206 54.000 -0.004 0.000 0.788 49 D CB 1.664 42.422 40.800 -0.069 0.000 1.324 49 D HN 0.659 nan 8.370 nan 0.000 0.424 50 S N 0.387 115.974 115.700 -0.188 0.000 2.501 50 S HA 0.749 5.216 4.470 -0.005 0.000 0.301 50 S C -1.204 173.215 174.600 -0.302 0.000 1.096 50 S CA -0.607 57.529 58.200 -0.107 0.000 1.063 50 S CB 0.858 64.019 63.200 -0.064 0.000 1.042 50 S HN 0.350 nan 8.310 nan 0.000 0.494 51 Y N 0.667 120.964 120.300 -0.005 0.000 2.376 51 Y HA 0.572 5.118 4.550 -0.007 0.000 0.340 51 Y C 0.622 176.505 175.900 -0.028 0.000 0.965 51 Y CA -0.913 57.178 58.100 -0.016 0.000 1.078 51 Y CB 1.689 40.121 38.460 -0.048 0.000 1.193 51 Y HN 0.561 nan 8.280 nan 0.000 0.452 52 R N 2.665 123.211 120.500 0.076 0.000 2.514 52 R HA 0.604 4.941 4.340 -0.005 0.000 0.301 52 R C -1.031 175.272 176.300 0.005 0.000 0.962 52 R CA -1.040 55.083 56.100 0.038 0.000 0.882 52 R CB 2.230 32.539 30.300 0.015 0.000 1.143 52 R HN 0.663 nan 8.270 nan 0.000 0.452 53 K N 1.973 122.371 120.400 -0.003 0.000 2.523 53 K HA 0.238 4.555 4.320 -0.005 0.000 0.257 53 K C -1.532 175.059 176.600 -0.014 0.000 0.932 53 K CA -0.721 55.534 56.287 -0.053 0.000 0.812 53 K CB 2.233 34.636 32.500 -0.161 0.000 1.326 53 K HN 0.344 nan 8.250 nan 0.000 0.433 54 K N 3.211 123.593 120.400 -0.030 0.000 2.185 54 K HA 0.466 4.783 4.320 -0.005 0.000 0.269 54 K C -0.794 175.803 176.600 -0.006 0.000 0.987 54 K CA -0.648 55.636 56.287 -0.006 0.000 0.865 54 K CB 1.273 33.765 32.500 -0.014 0.000 1.090 54 K HN 0.444 nan 8.250 nan 0.000 0.450 55 V N 0.155 120.090 119.914 0.035 0.000 3.181 55 V HA 0.551 4.668 4.120 -0.005 0.000 0.308 55 V C -1.107 174.998 176.094 0.018 0.000 1.214 55 V CA -1.023 61.305 62.300 0.047 0.000 1.053 55 V CB 1.913 33.840 31.823 0.173 0.000 1.069 55 V HN 0.385 nan 8.190 nan 0.000 0.441 56 V N 2.869 122.769 119.914 -0.024 0.000 2.318 56 V HA 0.476 4.593 4.120 -0.005 0.000 0.271 56 V C -0.334 175.660 176.094 -0.166 0.000 1.030 56 V CA -0.153 62.106 62.300 -0.069 0.000 0.844 56 V CB 0.781 32.565 31.823 -0.064 0.000 1.015 56 V HN 0.761 nan 8.190 nan 0.000 0.460 57 L N 5.242 126.385 121.223 -0.134 0.000 2.294 57 L HA 0.597 4.934 4.340 -0.005 0.000 0.283 57 L C 0.186 176.978 176.870 -0.130 0.000 1.015 57 L CA 0.262 54.981 54.840 -0.202 0.000 0.831 57 L CB 0.590 42.590 42.059 -0.098 0.000 1.217 57 L HN 0.700 nan 8.230 nan 0.000 0.420 58 D N 4.837 125.143 120.400 -0.156 0.000 2.697 58 D HA -0.211 4.426 4.640 -0.005 0.000 0.235 58 D C 1.177 177.440 176.300 -0.062 0.000 1.167 58 D CA 1.327 55.271 54.000 -0.093 0.000 0.656 58 D CB -0.961 39.800 40.800 -0.065 0.000 1.025 58 D HN 1.172 nan 8.370 nan 0.000 0.419 59 G N -0.012 108.748 108.800 -0.066 0.000 2.347 59 G HA2 -0.386 3.571 3.960 -0.005 0.000 0.247 59 G HA3 -0.386 3.571 3.960 -0.005 0.000 0.247 59 G C 0.256 175.136 174.900 -0.034 0.000 1.037 59 G CA 0.704 45.778 45.100 -0.044 0.000 0.622 59 G HN 0.605 nan 8.290 nan 0.000 0.521 60 E N 1.248 121.430 120.200 -0.030 0.000 2.313 60 E HA 0.468 4.816 4.350 -0.005 0.000 0.272 60 E C -0.283 176.308 176.600 -0.014 0.000 1.038 60 E CA -0.436 55.956 56.400 -0.014 0.000 0.863 60 E CB 0.439 30.140 29.700 0.002 0.000 1.060 60 E HN 0.482 nan 8.360 nan 0.000 0.402 61 E N 2.461 122.656 120.200 -0.007 0.000 2.115 61 E HA 0.249 4.596 4.350 -0.005 0.000 0.282 61 E C -0.668 175.935 176.600 0.005 0.000 0.987 61 E CA -0.566 55.831 56.400 -0.004 0.000 0.797 61 E CB 1.446 31.140 29.700 -0.009 0.000 1.086 61 E HN 0.308 nan 8.360 nan 0.000 0.397 62 V N 0.243 120.170 119.914 0.022 0.000 3.001 62 V HA 0.457 4.574 4.120 -0.005 0.000 0.314 62 V C -0.737 175.374 176.094 0.028 0.000 1.099 62 V CA -1.136 61.180 62.300 0.026 0.000 0.989 62 V CB 2.181 34.067 31.823 0.105 0.000 1.040 62 V HN 0.448 nan 8.190 nan 0.000 0.434 63 Q N 2.608 122.400 119.800 -0.014 0.000 2.307 63 Q HA 0.583 4.920 4.340 -0.005 0.000 0.262 63 Q C -0.956 175.063 176.000 0.032 0.000 0.961 63 Q CA -0.214 55.590 55.803 0.001 0.000 0.882 63 Q CB 2.566 31.287 28.738 -0.029 0.000 1.264 63 Q HN 0.937 nan 8.270 nan 0.000 0.446 64 I N 1.946 122.567 120.570 0.085 0.000 2.378 64 I HA 0.256 4.424 4.170 -0.005 0.000 0.291 64 I C -0.777 175.394 176.117 0.090 0.000 0.992 64 I CA -0.408 60.967 61.300 0.125 0.000 1.154 64 I CB 1.152 39.270 38.000 0.196 0.000 1.315 64 I HN 0.417 nan 8.210 nan 0.000 0.448 65 D N 8.846 129.293 120.400 0.077 0.000 2.349 65 D HA 0.380 5.017 4.640 -0.005 0.000 0.232 65 D C -0.747 175.592 176.300 0.065 0.000 1.071 65 D CA -0.326 53.711 54.000 0.061 0.000 0.832 65 D CB 1.303 42.127 40.800 0.041 0.000 1.086 65 D HN 0.416 nan 8.370 nan 0.000 0.504 66 I N 4.347 124.973 120.570 0.094 0.000 2.330 66 I HA 0.170 4.337 4.170 -0.005 0.000 0.289 66 I C -0.248 175.943 176.117 0.123 0.000 1.001 66 I CA -0.914 60.449 61.300 0.104 0.000 1.193 66 I CB 1.769 39.836 38.000 0.111 0.000 1.345 66 I HN 0.171 nan 8.210 nan 0.000 0.461 67 L N 6.830 128.077 121.223 0.041 0.000 2.259 67 L HA 0.384 4.721 4.340 -0.005 0.000 0.288 67 L C -0.410 176.482 176.870 0.038 0.000 1.051 67 L CA -0.017 54.822 54.840 -0.001 0.000 0.824 67 L CB 0.761 42.739 42.059 -0.136 0.000 1.206 67 L HN 0.429 nan 8.230 nan 0.000 0.429 68 D N 3.268 123.743 120.400 0.125 0.000 2.365 68 D HA 0.243 4.880 4.640 -0.005 0.000 0.237 68 D C -0.036 176.329 176.300 0.108 0.000 1.190 68 D CA -0.060 54.015 54.000 0.124 0.000 0.867 68 D CB 0.788 41.709 40.800 0.201 0.000 1.050 68 D HN 0.664 nan 8.370 nan 0.000 0.491 69 T N 0.691 115.299 114.554 0.090 0.000 2.874 69 T HA 0.763 5.110 4.350 -0.005 0.000 0.281 69 T C -0.056 174.727 174.700 0.138 0.000 0.994 69 T CA -0.865 61.309 62.100 0.122 0.000 1.015 69 T CB 1.660 70.642 68.868 0.190 0.000 1.028 69 T HN 0.387 nan 8.240 nan 0.000 0.523 70 A N 0.442 123.355 122.820 0.155 0.000 2.486 70 A HA 0.766 5.084 4.320 -0.005 0.000 0.300 70 A C 1.181 178.866 177.584 0.168 0.000 1.048 70 A CA -0.461 51.666 52.037 0.150 0.000 0.696 70 A CB 1.197 20.276 19.000 0.132 0.000 1.278 70 A HN 1.112 nan 8.150 nan 0.000 0.405 71 G N 0.044 108.945 108.800 0.169 0.000 2.442 71 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.219 71 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.219 71 G C 1.250 176.237 174.900 0.145 0.000 1.141 71 G CA 1.377 46.580 45.100 0.171 0.000 0.763 71 G HN 0.909 nan 8.290 nan 0.000 0.554 72 Q N 0.256 120.132 119.800 0.128 0.000 2.248 72 Q HA -0.167 4.171 4.340 -0.005 0.000 0.208 72 Q C 1.151 177.241 176.000 0.150 0.000 0.984 72 Q CA 1.288 57.163 55.803 0.121 0.000 0.875 72 Q CB -0.111 28.684 28.738 0.096 0.000 0.910 72 Q HN 0.516 nan 8.270 nan 0.000 0.433 73 E N 1.473 121.768 120.200 0.157 0.000 1.852 73 E HA -0.045 4.302 4.350 -0.005 0.000 0.276 73 E C -0.806 175.917 176.600 0.205 0.000 1.163 73 E CA 0.172 56.682 56.400 0.183 0.000 1.117 73 E CB 0.096 29.907 29.700 0.186 0.000 1.124 73 E HN 0.383 nan 8.360 nan 0.000 0.458 74 D N 1.943 122.489 120.400 0.243 0.000 2.424 74 D HA -0.063 4.574 4.640 -0.005 0.000 0.220 74 D C -0.634 175.742 176.300 0.125 0.000 1.150 74 D CA -0.426 53.667 54.000 0.155 0.000 0.831 74 D CB -0.369 40.480 40.800 0.082 0.000 0.981 74 D HN 0.211 nan 8.370 nan 0.000 0.500 75 Y N 1.446 121.752 120.300 0.010 0.000 2.539 75 Y HA 0.436 4.983 4.550 -0.005 0.000 0.352 75 Y C 1.857 177.737 175.900 -0.033 0.000 1.004 75 Y CA -0.655 57.439 58.100 -0.009 0.000 1.278 75 Y CB 0.975 39.432 38.460 -0.004 0.000 1.136 75 Y HN 0.054 nan 8.280 nan 0.000 0.528 76 A N 3.842 126.661 122.820 -0.001 0.000 1.915 76 A HA -0.333 3.984 4.320 -0.005 0.000 0.220 76 A C 2.410 179.976 177.584 -0.029 0.000 1.198 76 A CA 2.525 54.539 52.037 -0.038 0.000 0.647 76 A CB -1.080 17.882 19.000 -0.063 0.000 0.825 76 A HN 0.855 nan 8.150 nan 0.000 0.456 77 A N -0.329 122.492 122.820 0.001 0.000 1.873 77 A HA -0.154 4.163 4.320 -0.005 0.000 0.218 77 A C 2.186 179.735 177.584 -0.058 0.000 1.193 77 A CA 1.766 53.793 52.037 -0.017 0.000 0.629 77 A CB -0.684 18.320 19.000 0.006 0.000 0.826 77 A HN 0.557 nan 8.150 nan 0.000 0.447 78 I N -1.331 119.211 120.570 -0.046 0.000 2.142 78 I HA -0.257 3.911 4.170 -0.005 0.000 0.240 78 I C 2.760 178.770 176.117 -0.178 0.000 1.078 78 I CA 1.799 63.002 61.300 -0.160 0.000 1.343 78 I CB -0.409 37.551 38.000 -0.067 0.000 1.046 78 I HN 0.388 nan 8.210 nan 0.000 0.405 79 R N 1.084 121.563 120.500 -0.034 0.000 2.080 79 R HA -0.227 4.110 4.340 -0.005 0.000 0.236 79 R C 1.926 178.118 176.300 -0.180 0.000 1.137 79 R CA 2.325 58.391 56.100 -0.057 0.000 0.943 79 R CB -0.216 29.994 30.300 -0.149 0.000 0.846 79 R HN 0.272 nan 8.270 nan 0.000 0.431 80 D N -0.053 120.250 120.400 -0.163 0.000 2.149 80 D HA -0.127 4.510 4.640 -0.005 0.000 0.198 80 D C 1.530 177.852 176.300 0.036 0.000 0.990 80 D CA 1.171 55.120 54.000 -0.086 0.000 0.839 80 D CB -0.414 40.353 40.800 -0.055 0.000 0.948 80 D HN 0.270 nan 8.370 nan 0.000 0.460 81 N N -0.601 118.081 118.700 -0.030 0.000 2.166 81 N HA -0.143 4.594 4.740 -0.005 0.000 0.186 81 N C 1.486 177.050 175.510 0.090 0.000 1.019 81 N CA 0.729 53.762 53.050 -0.029 0.000 0.856 81 N CB -0.218 38.168 38.487 -0.168 0.000 0.993 81 N HN 0.218 nan 8.380 nan 0.000 0.426 82 Y N -0.137 120.267 120.300 0.173 0.000 2.163 82 Y HA -0.016 4.530 4.550 -0.005 0.000 0.288 82 Y C 1.934 178.097 175.900 0.439 0.000 1.136 82 Y CA 0.775 59.035 58.100 0.267 0.000 1.147 82 Y CB -0.866 37.772 38.460 0.296 0.000 0.987 82 Y HN 0.109 nan 8.280 nan 0.000 0.509 83 F N -0.852 119.318 119.950 0.367 0.000 2.234 83 F HA -0.206 4.318 4.527 -0.006 0.000 0.299 83 F C 2.596 178.608 175.800 0.354 0.000 1.087 83 F CA 0.438 58.694 58.000 0.427 0.000 1.340 83 F CB -0.115 39.086 39.000 0.336 0.000 1.031 83 F HN -0.089 nan 8.300 nan 0.000 0.500 84 R N 0.636 121.389 120.500 0.422 0.000 2.096 84 R HA -0.137 4.200 4.340 -0.005 0.000 0.235 84 R C 2.275 178.707 176.300 0.220 0.000 1.127 84 R CA 1.723 57.983 56.100 0.267 0.000 0.968 84 R CB -0.509 29.893 30.300 0.171 0.000 0.861 84 R HN 0.303 nan 8.270 nan 0.000 0.440 85 S N -0.950 114.882 115.700 0.220 0.000 2.528 85 S HA 0.065 4.532 4.470 -0.005 0.000 0.219 85 S C 1.014 175.682 174.600 0.113 0.000 0.985 85 S CA 0.081 58.377 58.200 0.159 0.000 0.914 85 S CB 0.166 63.467 63.200 0.168 0.000 0.776 85 S HN 0.268 nan 8.310 nan 0.000 0.526 86 G N 0.642 109.504 108.800 0.104 0.000 2.442 86 G HA2 0.359 4.316 3.960 -0.005 0.000 0.249 86 G HA3 0.359 4.316 3.960 -0.005 0.000 0.249 86 G C 0.164 174.972 174.900 -0.154 0.000 1.263 86 G CA -0.456 44.553 45.100 -0.151 0.000 0.846 86 G HN 0.454 nan 8.290 nan 0.000 0.555 87 E N 0.691 120.773 120.200 -0.198 0.000 2.389 87 E HA 0.205 4.552 4.350 -0.005 0.000 0.199 87 E C 1.163 177.679 176.600 -0.140 0.000 0.978 87 E CA 0.332 56.681 56.400 -0.085 0.000 0.912 87 E CB 0.792 30.487 29.700 -0.008 0.000 0.907 87 E HN 0.571 nan 8.360 nan 0.000 0.494 88 G N 0.261 108.841 108.800 -0.367 0.000 2.718 88 G HA2 0.539 4.496 3.960 -0.005 0.000 0.295 88 G HA3 0.539 4.496 3.960 -0.005 0.000 0.295 88 G C -1.568 172.951 174.900 -0.635 0.000 1.421 88 G CA -0.677 44.254 45.100 -0.283 0.000 0.902 88 G HN -0.055 nan 8.290 nan 0.000 0.501 89 F N -0.040 119.807 119.950 -0.171 0.000 2.540 89 F HA 0.573 5.096 4.527 -0.006 0.000 0.317 89 F C 0.011 175.523 175.800 -0.480 0.000 1.104 89 F CA -0.862 56.944 58.000 -0.323 0.000 0.913 89 F CB 2.497 41.278 39.000 -0.365 0.000 1.170 89 F HN 0.114 nan 8.300 nan 0.000 0.450 90 L N 3.218 124.258 121.223 -0.306 0.000 2.276 90 L HA 0.372 4.709 4.340 -0.005 0.000 0.286 90 L C -0.766 175.876 176.870 -0.380 0.000 1.024 90 L CA -0.556 54.046 54.840 -0.398 0.000 0.826 90 L CB 1.373 43.166 42.059 -0.445 0.000 1.211 90 L HN 0.689 nan 8.230 nan 0.000 0.422 91 C N 5.646 124.664 119.300 -0.470 0.000 2.200 91 C HA 0.520 4.977 4.460 -0.005 0.000 0.328 91 C C 0.381 175.331 174.990 -0.066 0.000 1.148 91 C CA -0.445 58.394 59.018 -0.298 0.000 1.624 91 C CB -0.289 27.267 27.740 -0.307 0.000 2.167 91 C HN 0.535 nan 8.230 nan 0.000 0.484 92 V N 7.567 127.425 119.914 -0.094 0.000 2.481 92 V HA 0.658 4.775 4.120 -0.005 0.000 0.286 92 V C -0.040 176.132 176.094 0.130 0.000 1.042 92 V CA -0.271 62.012 62.300 -0.029 0.000 0.928 92 V CB 1.058 32.810 31.823 -0.117 0.000 0.986 92 V HN 0.786 nan 8.190 nan 0.000 0.462 93 F N 1.350 121.343 119.950 0.072 0.000 2.650 93 F HA 0.834 5.358 4.527 -0.005 0.000 0.320 93 F C -0.296 175.571 175.800 0.112 0.000 1.091 93 F CA -1.085 56.992 58.000 0.129 0.000 0.962 93 F CB 1.880 41.029 39.000 0.247 0.000 1.363 93 F HN 0.362 nan 8.300 nan 0.000 0.482 94 S N 1.549 117.369 115.700 0.200 0.000 2.451 94 S HA 0.410 4.877 4.470 -0.005 0.000 0.301 94 S C 0.958 175.663 174.600 0.175 0.000 1.116 94 S CA -0.710 57.514 58.200 0.040 0.000 1.093 94 S CB 0.581 63.837 63.200 0.093 0.000 1.017 94 S HN 0.859 nan 8.310 nan 0.000 0.482 95 I N 3.033 123.608 120.570 0.009 0.000 2.916 95 I HA 0.030 4.197 4.170 -0.005 0.000 0.267 95 I C 1.660 177.846 176.117 0.115 0.000 1.263 95 I CA 1.412 62.795 61.300 0.137 0.000 1.471 95 I CB -0.769 37.254 38.000 0.039 0.000 1.089 95 I HN 0.689 nan 8.210 nan 0.000 0.468 96 T N -1.888 112.719 114.554 0.089 0.000 3.107 96 T HA 0.155 4.502 4.350 -0.005 0.000 0.249 96 T C 0.504 175.261 174.700 0.096 0.000 1.096 96 T CA -0.184 61.960 62.100 0.073 0.000 1.012 96 T CB -0.248 68.650 68.868 0.051 0.000 0.977 96 T HN 0.623 nan 8.240 nan 0.000 0.527 97 E N 0.500 120.787 120.200 0.146 0.000 2.460 97 E HA 0.373 4.720 4.350 -0.005 0.000 0.249 97 E C 0.740 177.457 176.600 0.195 0.000 0.962 97 E CA -0.541 55.949 56.400 0.151 0.000 0.787 97 E CB 1.145 30.936 29.700 0.151 0.000 1.341 97 E HN 0.059 nan 8.360 nan 0.000 0.407 98 M N 3.374 123.061 119.600 0.145 0.000 2.144 98 M HA -0.158 4.319 4.480 -0.005 0.000 0.260 98 M C 1.019 177.432 176.300 0.189 0.000 1.067 98 M CA 2.079 57.471 55.300 0.154 0.000 1.095 98 M CB -0.007 32.649 32.600 0.094 0.000 1.365 98 M HN 0.542 nan 8.290 nan 0.000 0.406 99 E N -0.326 119.963 120.200 0.148 0.000 2.153 99 E HA -0.131 4.216 4.350 -0.005 0.000 0.194 99 E C 2.102 178.797 176.600 0.159 0.000 0.988 99 E CA 1.653 58.131 56.400 0.129 0.000 0.811 99 E CB -0.494 29.269 29.700 0.104 0.000 0.746 99 E HN 0.771 nan 8.360 nan 0.000 0.466 100 S N -0.214 115.615 115.700 0.215 0.000 2.428 100 S HA -0.122 4.345 4.470 -0.005 0.000 0.230 100 S C 1.884 176.655 174.600 0.286 0.000 1.014 100 S CA 0.482 58.844 58.200 0.270 0.000 0.957 100 S CB -0.364 63.018 63.200 0.304 0.000 0.784 100 S HN 0.321 nan 8.310 nan 0.000 0.499 101 F N 2.885 122.860 119.950 0.043 0.000 2.187 101 F HA 0.312 4.836 4.527 -0.006 0.000 0.295 101 F C 2.451 178.156 175.800 -0.160 0.000 1.091 101 F CA 0.556 58.368 58.000 -0.314 0.000 1.308 101 F CB -0.922 37.764 39.000 -0.524 0.000 1.030 101 F HN 0.264 nan 8.300 nan 0.000 0.487 102 A N 0.706 123.435 122.820 -0.151 0.000 1.933 102 A HA -0.065 4.252 4.320 -0.005 0.000 0.218 102 A C 2.371 179.891 177.584 -0.107 0.000 1.175 102 A CA 1.684 53.606 52.037 -0.191 0.000 0.628 102 A CB -1.592 17.393 19.000 -0.026 0.000 0.814 102 A HN 0.500 nan 8.150 nan 0.000 0.444 103 A N -0.132 122.702 122.820 0.022 0.000 2.125 103 A HA -0.051 4.266 4.320 -0.005 0.000 0.219 103 A C 2.271 180.003 177.584 0.246 0.000 1.156 103 A CA 2.159 54.267 52.037 0.119 0.000 0.671 103 A CB -1.327 17.814 19.000 0.235 0.000 0.794 103 A HN 0.796 nan 8.150 nan 0.000 0.459 104 T N -2.281 112.399 114.554 0.210 0.000 2.881 104 T HA 0.023 4.370 4.350 -0.005 0.000 0.270 104 T C 1.828 176.765 174.700 0.395 0.000 1.068 104 T CA 1.420 63.750 62.100 0.384 0.000 1.131 104 T CB -0.479 68.554 68.868 0.274 0.000 0.871 104 T HN 0.543 nan 8.240 nan 0.000 0.479 105 A N 2.252 125.218 122.820 0.244 0.000 1.930 105 A HA -0.086 4.231 4.320 -0.005 0.000 0.217 105 A C 2.155 179.759 177.584 0.032 0.000 1.175 105 A CA 1.608 53.762 52.037 0.195 0.000 0.627 105 A CB -0.660 18.414 19.000 0.124 0.000 0.815 105 A HN 0.487 nan 8.150 nan 0.000 0.443 106 D N -0.418 119.975 120.400 -0.011 0.000 2.097 106 D HA -0.124 4.513 4.640 -0.005 0.000 0.195 106 D C 1.572 177.771 176.300 -0.168 0.000 0.989 106 D CA 1.238 55.144 54.000 -0.157 0.000 0.827 106 D CB -0.562 40.051 40.800 -0.313 0.000 0.966 106 D HN 0.531 nan 8.370 nan 0.000 0.456 107 F N 0.659 120.648 119.950 0.066 0.000 2.234 107 F HA -0.054 4.470 4.527 -0.006 0.000 0.299 107 F C 2.461 178.274 175.800 0.022 0.000 1.087 107 F CA 0.424 58.481 58.000 0.096 0.000 1.340 107 F CB -0.185 38.893 39.000 0.130 0.000 1.031 107 F HN -0.151 nan 8.300 nan 0.000 0.500 108 R N 1.156 121.719 120.500 0.104 0.000 2.073 108 R HA -0.179 4.158 4.340 -0.005 0.000 0.234 108 R C 2.211 178.372 176.300 -0.232 0.000 1.134 108 R CA 1.789 57.767 56.100 -0.204 0.000 0.952 108 R CB -0.809 29.052 30.300 -0.731 0.000 0.850 108 R HN 0.232 nan 8.270 nan 0.000 0.433 109 E N 0.676 120.771 120.200 -0.175 0.000 2.085 109 E HA -0.251 4.096 4.350 -0.005 0.000 0.194 109 E C 1.769 178.324 176.600 -0.076 0.000 0.994 109 E CA 1.761 58.076 56.400 -0.142 0.000 0.801 109 E CB -0.067 29.566 29.700 -0.112 0.000 0.743 109 E HN 0.613 nan 8.360 nan 0.000 0.453 110 Q N 0.050 119.843 119.800 -0.012 0.000 2.084 110 Q HA -0.107 4.230 4.340 -0.005 0.000 0.202 110 Q C 2.507 178.583 176.000 0.128 0.000 0.978 110 Q CA 1.668 57.515 55.803 0.073 0.000 0.844 110 Q CB -0.108 28.739 28.738 0.182 0.000 0.898 110 Q HN 0.370 nan 8.270 nan 0.000 0.426 111 I N 0.481 121.085 120.570 0.057 0.000 2.226 111 I HA -0.279 3.888 4.170 -0.005 0.000 0.245 111 I C 2.078 178.125 176.117 -0.116 0.000 1.100 111 I CA 1.058 62.279 61.300 -0.132 0.000 1.374 111 I CB -0.224 37.468 38.000 -0.513 0.000 1.057 111 I HN 0.221 nan 8.210 nan 0.000 0.413 112 L N 0.220 121.360 121.223 -0.140 0.000 2.156 112 L HA -0.158 4.179 4.340 -0.005 0.000 0.208 112 L C 2.744 179.577 176.870 -0.063 0.000 1.095 112 L CA 1.031 55.795 54.840 -0.126 0.000 0.770 112 L CB -0.626 41.322 42.059 -0.185 0.000 0.914 112 L HN 0.271 nan 8.230 nan 0.000 0.439 113 R N 0.318 120.793 120.500 -0.042 0.000 2.073 113 R HA -0.130 4.207 4.340 -0.005 0.000 0.234 113 R C 2.147 178.452 176.300 0.009 0.000 1.134 113 R CA 1.521 57.608 56.100 -0.021 0.000 0.952 113 R CB -0.128 30.160 30.300 -0.020 0.000 0.850 113 R HN 0.131 nan 8.270 nan 0.000 0.433 114 V N 1.433 121.373 119.914 0.044 0.000 2.379 114 V HA -0.147 3.970 4.120 -0.005 0.000 0.245 114 V C 2.072 178.217 176.094 0.085 0.000 1.044 114 V CA 1.745 64.096 62.300 0.084 0.000 1.036 114 V CB -0.248 31.678 31.823 0.172 0.000 0.664 114 V HN 0.340 nan 8.190 nan 0.000 0.453 115 K N -0.561 119.881 120.400 0.070 0.000 2.284 115 K HA 0.088 4.405 4.320 -0.005 0.000 0.198 115 K C 0.484 177.104 176.600 0.035 0.000 1.048 115 K CA 0.192 56.522 56.287 0.072 0.000 0.987 115 K CB 0.107 32.657 32.500 0.084 0.000 0.800 115 K HN 0.472 nan 8.250 nan 0.000 0.486 116 E N 1.849 122.051 120.200 0.004 0.000 2.360 116 E HA -0.191 4.156 4.350 -0.005 0.000 0.238 116 E C -0.555 176.039 176.600 -0.010 0.000 1.186 116 E CA 0.522 56.916 56.400 -0.011 0.000 0.719 116 E CB -1.140 28.559 29.700 -0.000 0.000 1.236 116 E HN 0.242 nan 8.360 nan 0.000 0.386 117 D N 0.273 120.663 120.400 -0.017 0.000 2.476 117 D HA 0.096 4.733 4.640 -0.005 0.000 0.251 117 D C 0.736 177.011 176.300 -0.042 0.000 1.291 117 D CA -0.391 53.602 54.000 -0.011 0.000 0.939 117 D CB 0.926 41.740 40.800 0.023 0.000 1.221 117 D HN -0.055 nan 8.370 nan 0.000 0.567 118 E N 1.661 121.827 120.200 -0.058 0.000 2.409 118 E HA -0.056 4.292 4.350 -0.005 0.000 0.198 118 E C 0.302 176.859 176.600 -0.072 0.000 1.024 118 E CA 0.547 56.890 56.400 -0.094 0.000 0.861 118 E CB 0.343 29.993 29.700 -0.083 0.000 0.788 118 E HN 0.417 nan 8.360 nan 0.000 0.521 119 N N 0.720 119.405 118.700 -0.025 0.000 2.251 119 N HA 0.008 4.745 4.740 -0.005 0.000 0.217 119 N C 0.206 175.739 175.510 0.040 0.000 1.124 119 N CA -0.020 53.032 53.050 0.004 0.000 0.843 119 N CB 1.135 39.630 38.487 0.013 0.000 1.024 119 N HN -0.049 nan 8.380 nan 0.000 0.501 120 V N 2.794 122.738 119.914 0.050 0.000 2.673 120 V HA 0.098 4.215 4.120 -0.005 0.000 0.303 120 V C -2.046 174.162 176.094 0.190 0.000 1.046 120 V CA -1.191 61.187 62.300 0.129 0.000 1.126 120 V CB 0.573 32.499 31.823 0.172 0.000 0.934 120 V HN 0.061 nan 8.190 nan 0.000 0.487 121 P HA 0.152 nan 4.420 nan 0.000 0.261 121 P C -1.190 176.298 177.300 0.314 0.000 1.183 121 P CA 0.742 63.947 63.100 0.174 0.000 0.761 121 P CB -0.057 31.692 31.700 0.081 0.000 0.785 122 F N 3.804 123.804 119.950 0.084 0.000 2.639 122 F HA 0.492 5.016 4.527 -0.004 0.000 0.320 122 F C -2.017 173.833 175.800 0.082 0.000 1.128 122 F CA -0.813 57.248 58.000 0.102 0.000 1.037 122 F CB 1.216 40.261 39.000 0.074 0.000 1.288 122 F HN 0.022 nan 8.300 nan 0.000 0.463 123 L N 6.231 127.441 121.223 -0.022 0.000 2.386 123 L HA 0.518 4.855 4.340 -0.005 0.000 0.271 123 L C -1.407 175.473 176.870 0.018 0.000 0.993 123 L CA -1.277 53.610 54.840 0.078 0.000 0.819 123 L CB 2.075 44.093 42.059 -0.068 0.000 1.294 123 L HN 0.563 nan 8.230 nan 0.000 0.414 124 L N 4.341 125.755 121.223 0.317 0.000 2.265 124 L HA 0.471 4.808 4.340 -0.005 0.000 0.288 124 L C -0.698 176.359 176.870 0.311 0.000 1.058 124 L CA 0.008 55.113 54.840 0.442 0.000 0.809 124 L CB 1.404 43.854 42.059 0.651 0.000 1.179 124 L HN 0.243 nan 8.230 nan 0.000 0.429 125 V N 4.929 124.948 119.914 0.175 0.000 2.378 125 V HA 0.567 4.684 4.120 -0.005 0.000 0.288 125 V C 0.617 176.547 176.094 -0.273 0.000 1.016 125 V CA -0.506 61.742 62.300 -0.086 0.000 0.840 125 V CB 1.325 33.022 31.823 -0.211 0.000 0.994 125 V HN 0.894 nan 8.190 nan 0.000 0.431 126 G N 3.189 111.735 108.800 -0.423 0.000 2.475 126 G HA2 0.370 4.327 3.960 -0.005 0.000 0.322 126 G HA3 0.370 4.327 3.960 -0.005 0.000 0.322 126 G C -0.310 174.265 174.900 -0.541 0.000 1.044 126 G CA -0.282 44.291 45.100 -0.878 0.000 1.047 126 G HN 0.624 nan 8.290 nan 0.000 0.436 127 N N 1.252 119.650 118.700 -0.503 0.000 2.458 127 N HA 0.336 5.073 4.740 -0.005 0.000 0.271 127 N C 0.523 175.912 175.510 -0.202 0.000 1.210 127 N CA -0.525 52.355 53.050 -0.283 0.000 0.978 127 N CB 0.548 38.910 38.487 -0.207 0.000 1.206 127 N HN 0.488 nan 8.380 nan 0.000 0.536 128 K N -0.829 119.480 120.400 -0.150 0.000 3.263 128 K HA -0.141 4.176 4.320 -0.005 0.000 0.277 128 K C 0.319 176.856 176.600 -0.105 0.000 1.207 128 K CA 0.730 56.951 56.287 -0.110 0.000 0.818 128 K CB -2.322 30.143 32.500 -0.059 0.000 1.313 128 K HN 0.657 nan 8.250 nan 0.000 0.512 129 S N 0.062 115.687 115.700 -0.126 0.000 2.507 129 S HA -0.151 4.316 4.470 -0.005 0.000 0.235 129 S C 1.394 175.943 174.600 -0.085 0.000 0.988 129 S CA 1.218 59.357 58.200 -0.102 0.000 0.944 129 S CB -0.128 63.002 63.200 -0.116 0.000 0.762 129 S HN 0.497 nan 8.310 nan 0.000 0.526 130 D N 1.597 121.937 120.400 -0.100 0.000 2.317 130 D HA -0.063 4.575 4.640 -0.005 0.000 0.211 130 D C 1.105 177.371 176.300 -0.057 0.000 0.966 130 D CA 0.408 54.355 54.000 -0.089 0.000 0.876 130 D CB -0.275 40.450 40.800 -0.125 0.000 0.927 130 D HN 0.468 nan 8.370 nan 0.000 0.519 131 L N 1.183 122.378 121.223 -0.048 0.000 3.001 131 L HA 0.167 4.504 4.340 -0.005 0.000 0.234 131 L C 1.665 178.525 176.870 -0.017 0.000 1.321 131 L CA -0.299 54.527 54.840 -0.023 0.000 1.138 131 L CB 0.261 42.313 42.059 -0.011 0.000 1.503 131 L HN -0.158 nan 8.230 nan 0.000 0.487 132 E N 1.649 121.835 120.200 -0.022 0.000 2.187 132 E HA -0.279 4.068 4.350 -0.005 0.000 0.199 132 E C 1.578 178.173 176.600 -0.008 0.000 1.004 132 E CA 2.004 58.394 56.400 -0.016 0.000 0.813 132 E CB 0.130 29.818 29.700 -0.020 0.000 0.736 132 E HN 0.635 nan 8.360 nan 0.000 0.468 133 D N -0.361 120.035 120.400 -0.006 0.000 2.348 133 D HA -0.123 4.514 4.640 -0.005 0.000 0.216 133 D C 0.805 177.107 176.300 0.003 0.000 0.970 133 D CA 0.740 54.739 54.000 -0.002 0.000 0.889 133 D CB -0.130 40.670 40.800 -0.001 0.000 0.912 133 D HN 0.219 nan 8.370 nan 0.000 0.524 134 K N -0.207 120.197 120.400 0.006 0.000 2.438 134 K HA 0.129 4.446 4.320 -0.005 0.000 0.205 134 K C 0.499 177.109 176.600 0.016 0.000 1.033 134 K CA -0.589 55.706 56.287 0.013 0.000 1.089 134 K CB 1.090 33.601 32.500 0.018 0.000 0.857 134 K HN -0.034 nan 8.250 nan 0.000 0.522 135 R N 1.884 122.390 120.500 0.010 0.000 2.502 135 R HA -0.051 4.286 4.340 -0.005 0.000 0.292 135 R C 0.275 176.582 176.300 0.011 0.000 0.998 135 R CA 0.794 56.902 56.100 0.013 0.000 1.056 135 R CB 0.436 30.739 30.300 0.004 0.000 0.939 135 R HN 0.253 nan 8.270 nan 0.000 0.411 136 Q N 2.406 122.218 119.800 0.020 0.000 2.280 136 Q HA 0.150 4.487 4.340 -0.005 0.000 0.228 136 Q C -0.437 175.545 176.000 -0.030 0.000 0.857 136 Q CA 0.077 55.885 55.803 0.008 0.000 0.939 136 Q CB 1.421 30.179 28.738 0.033 0.000 1.114 136 Q HN 0.369 nan 8.270 nan 0.000 0.514 137 V N 2.294 122.182 119.914 -0.044 0.000 2.378 137 V HA 0.213 4.330 4.120 -0.005 0.000 0.288 137 V C 0.169 176.177 176.094 -0.144 0.000 1.016 137 V CA -0.733 61.460 62.300 -0.179 0.000 0.840 137 V CB 1.495 33.161 31.823 -0.261 0.000 0.994 137 V HN 0.220 nan 8.190 nan 0.000 0.431 138 S N 4.097 119.690 115.700 -0.180 0.000 2.593 138 S HA 0.285 4.752 4.470 -0.005 0.000 0.269 138 S C 1.122 175.644 174.600 -0.131 0.000 1.334 138 S CA -0.458 57.671 58.200 -0.118 0.000 1.015 138 S CB 1.588 64.724 63.200 -0.106 0.000 0.912 138 S HN 0.355 nan 8.310 nan 0.000 0.541 139 V N 2.033 121.921 119.914 -0.043 0.000 2.407 139 V HA -0.126 3.991 4.120 -0.005 0.000 0.248 139 V C 2.568 178.611 176.094 -0.084 0.000 1.055 139 V CA 2.251 64.561 62.300 0.017 0.000 1.049 139 V CB -1.304 30.571 31.823 0.086 0.000 0.662 139 V HN 0.875 nan 8.190 nan 0.000 0.455 140 E N 0.730 120.879 120.200 -0.085 0.000 2.038 140 E HA -0.249 4.098 4.350 -0.005 0.000 0.195 140 E C 2.243 178.748 176.600 -0.157 0.000 1.000 140 E CA 1.763 58.106 56.400 -0.095 0.000 0.803 140 E CB -0.357 29.302 29.700 -0.070 0.000 0.750 140 E HN 0.882 nan 8.360 nan 0.000 0.448 141 E N 0.431 120.509 120.200 -0.204 0.000 2.150 141 E HA -0.107 4.240 4.350 -0.005 0.000 0.193 141 E C 2.036 178.449 176.600 -0.312 0.000 0.985 141 E CA 1.058 57.319 56.400 -0.231 0.000 0.814 141 E CB -0.180 29.374 29.700 -0.243 0.000 0.752 141 E HN 0.206 nan 8.360 nan 0.000 0.466 142 A N 2.128 124.643 122.820 -0.509 0.000 1.898 142 A HA -0.154 4.163 4.320 -0.005 0.000 0.216 142 A C 2.210 179.411 177.584 -0.640 0.000 1.181 142 A CA 1.591 53.228 52.037 -0.665 0.000 0.620 142 A CB -0.464 17.930 19.000 -1.010 0.000 0.819 142 A HN 0.210 nan 8.150 nan 0.000 0.442 143 K N -0.320 119.762 120.400 -0.530 0.000 2.097 143 K HA -0.163 4.154 4.320 -0.005 0.000 0.205 143 K C 1.599 178.106 176.600 -0.154 0.000 1.050 143 K CA 1.434 57.579 56.287 -0.236 0.000 0.938 143 K CB -0.174 32.300 32.500 -0.044 0.000 0.718 143 K HN 0.411 nan 8.250 nan 0.000 0.442 144 N N 0.965 119.565 118.700 -0.166 0.000 2.120 144 N HA -0.186 4.551 4.740 -0.005 0.000 0.188 144 N C 1.803 177.196 175.510 -0.195 0.000 1.024 144 N CA 1.069 54.038 53.050 -0.136 0.000 0.852 144 N CB -0.245 38.172 38.487 -0.117 0.000 1.003 144 N HN 0.290 nan 8.380 nan 0.000 0.424 145 R N 0.895 121.227 120.500 -0.281 0.000 2.075 145 R HA -0.002 4.335 4.340 -0.005 0.000 0.232 145 R C 2.054 177.996 176.300 -0.598 0.000 1.126 145 R CA 1.361 57.139 56.100 -0.536 0.000 0.963 145 R CB -0.202 29.705 30.300 -0.654 0.000 0.858 145 R HN 0.151 nan 8.270 nan 0.000 0.435 146 A N 1.305 123.933 122.820 -0.320 0.000 1.883 146 A HA -0.202 4.115 4.320 -0.005 0.000 0.217 146 A C 1.723 179.313 177.584 0.009 0.000 1.186 146 A CA 1.930 53.931 52.037 -0.059 0.000 0.624 146 A CB -0.643 18.421 19.000 0.108 0.000 0.822 146 A HN 0.415 nan 8.150 nan 0.000 0.444 147 D N -0.496 119.887 120.400 -0.027 0.000 2.123 147 D HA -0.165 4.472 4.640 -0.005 0.000 0.196 147 D C 2.147 178.455 176.300 0.013 0.000 0.992 147 D CA 1.537 55.542 54.000 0.008 0.000 0.833 147 D CB -0.434 40.360 40.800 -0.010 0.000 0.954 147 D HN 0.625 nan 8.370 nan 0.000 0.455 148 Q N -1.001 118.773 119.800 -0.044 0.000 2.226 148 Q HA -0.138 4.199 4.340 -0.005 0.000 0.204 148 Q C 1.415 177.513 176.000 0.163 0.000 0.975 148 Q CA 0.734 56.540 55.803 0.005 0.000 0.866 148 Q CB 0.028 28.723 28.738 -0.072 0.000 0.915 148 Q HN 0.399 nan 8.270 nan 0.000 0.440 149 W N 0.514 121.780 121.300 -0.058 0.000 3.290 149 W HA 0.190 4.847 4.660 -0.006 0.000 0.287 149 W C 0.235 176.699 176.519 -0.091 0.000 1.288 149 W CA -0.300 56.980 57.345 -0.108 0.000 1.725 149 W CB -0.814 28.546 29.460 -0.165 0.000 1.103 149 W HN 0.272 nan 8.180 nan 0.000 0.670 150 N N 0.489 119.287 118.700 0.163 0.000 2.740 150 N HA -0.202 4.535 4.740 -0.005 0.000 0.248 150 N C -0.657 174.924 175.510 0.118 0.000 1.062 150 N CA 0.568 53.679 53.050 0.102 0.000 0.704 150 N CB -0.898 37.625 38.487 0.061 0.000 0.968 150 N HN -0.046 nan 8.380 nan 0.000 0.547 151 V N -2.773 117.245 119.914 0.173 0.000 3.141 151 V HA 0.673 4.790 4.120 -0.005 0.000 0.312 151 V C -0.139 176.085 176.094 0.216 0.000 1.157 151 V CA -1.172 61.260 62.300 0.220 0.000 1.041 151 V CB 1.887 33.922 31.823 0.354 0.000 1.071 151 V HN 0.091 nan 8.190 nan 0.000 0.441 152 N N 0.806 119.634 118.700 0.213 0.000 2.509 152 N HA 0.430 5.167 4.740 -0.005 0.000 0.287 152 N C -1.512 174.150 175.510 0.253 0.000 1.121 152 N CA -0.115 53.046 53.050 0.184 0.000 0.977 152 N CB 1.646 40.199 38.487 0.110 0.000 1.167 152 N HN 0.928 nan 8.380 nan 0.000 0.476 153 Y N 1.012 121.367 120.300 0.091 0.000 2.352 153 Y HA 0.517 5.064 4.550 -0.005 0.000 0.339 153 Y C -1.114 174.813 175.900 0.044 0.000 0.992 153 Y CA -0.689 57.469 58.100 0.097 0.000 1.100 153 Y CB 0.892 39.414 38.460 0.103 0.000 1.192 153 Y HN 0.164 nan 8.280 nan 0.000 0.458 154 V N 5.889 125.433 119.914 -0.617 0.000 2.760 154 V HA 0.372 4.489 4.120 -0.005 0.000 0.309 154 V C -0.947 174.704 176.094 -0.739 0.000 1.077 154 V CA -1.136 60.815 62.300 -0.581 0.000 0.910 154 V CB 2.018 33.664 31.823 -0.296 0.000 1.008 154 V HN 0.749 nan 8.190 nan 0.000 0.424 155 E N 2.302 122.147 120.200 -0.590 0.000 2.191 155 E HA 0.663 5.011 4.350 -0.005 0.000 0.278 155 E C -0.428 176.002 176.600 -0.283 0.000 0.972 155 E CA -0.415 55.729 56.400 -0.427 0.000 0.804 155 E CB 2.240 31.766 29.700 -0.290 0.000 1.110 155 E HN 0.878 nan 8.360 nan 0.000 0.394 156 T N -1.161 113.239 114.554 -0.257 0.000 2.864 156 T HA 0.601 4.948 4.350 -0.005 0.000 0.289 156 T C -0.440 174.150 174.700 -0.182 0.000 1.082 156 T CA -0.952 61.026 62.100 -0.204 0.000 1.009 156 T CB 1.830 70.576 68.868 -0.204 0.000 1.234 156 T HN 0.236 nan 8.240 nan 0.000 0.526 157 S N -0.881 114.718 115.700 -0.168 0.000 2.720 157 S HA 0.583 5.050 4.470 -0.005 0.000 0.278 157 S C 0.791 175.264 174.600 -0.211 0.000 1.172 157 S CA -0.165 57.919 58.200 -0.192 0.000 1.019 157 S CB 0.783 63.867 63.200 -0.194 0.000 1.049 157 S HN 1.174 nan 8.310 nan 0.000 0.483 158 A N 4.573 127.261 122.820 -0.221 0.000 2.168 158 A HA 0.075 4.392 4.320 -0.005 0.000 0.215 158 A C 1.885 179.196 177.584 -0.454 0.000 1.152 158 A CA 1.256 53.188 52.037 -0.176 0.000 0.716 158 A CB -0.252 18.754 19.000 0.010 0.000 0.794 158 A HN 0.794 nan 8.150 nan 0.000 0.465 159 K N -0.224 119.676 120.400 -0.834 0.000 2.044 159 K HA -0.088 4.229 4.320 -0.005 0.000 0.204 159 K C 1.969 178.291 176.600 -0.464 0.000 1.045 159 K CA 1.708 57.276 56.287 -1.198 0.000 0.951 159 K CB -0.225 31.559 32.500 -1.194 0.000 0.738 159 K HN 0.465 nan 8.250 nan 0.000 0.443 160 T N -2.199 112.172 114.554 -0.305 0.000 3.081 160 T HA 0.113 4.460 4.350 -0.005 0.000 0.255 160 T C 0.934 175.561 174.700 -0.121 0.000 1.113 160 T CA 0.475 62.475 62.100 -0.167 0.000 1.082 160 T CB 0.017 68.805 68.868 -0.132 0.000 0.939 160 T HN 0.479 nan 8.240 nan 0.000 0.506 161 R N -0.289 120.130 120.500 -0.135 0.000 3.892 161 R HA -0.136 4.201 4.340 -0.005 0.000 0.441 161 R C 0.269 176.523 176.300 -0.077 0.000 1.052 161 R CA 0.439 56.488 56.100 -0.085 0.000 1.190 161 R CB -2.210 28.060 30.300 -0.050 0.000 1.808 161 R HN 0.672 nan 8.270 nan 0.000 0.538 162 A N 1.548 124.311 122.820 -0.095 0.000 2.545 162 A HA 0.178 4.495 4.320 -0.005 0.000 0.253 162 A C 0.789 178.314 177.584 -0.098 0.000 1.074 162 A CA 0.847 52.831 52.037 -0.088 0.000 0.760 162 A CB -0.018 18.924 19.000 -0.097 0.000 1.005 162 A HN 0.582 nan 8.150 nan 0.000 0.506 163 N N 0.875 119.526 118.700 -0.082 0.000 2.713 163 N HA -0.185 4.553 4.740 -0.005 0.000 0.251 163 N C 0.897 176.341 175.510 -0.110 0.000 1.117 163 N CA 1.091 54.084 53.050 -0.096 0.000 0.770 163 N CB -1.548 36.862 38.487 -0.129 0.000 1.137 163 N HN 0.473 nan 8.380 nan 0.000 0.566 164 V N 0.535 120.403 119.914 -0.077 0.000 2.323 164 V HA -0.173 3.944 4.120 -0.005 0.000 0.244 164 V C 1.983 178.059 176.094 -0.029 0.000 1.041 164 V CA 1.966 64.245 62.300 -0.035 0.000 1.025 164 V CB -0.163 31.675 31.823 0.025 0.000 0.656 164 V HN 0.234 nan 8.190 nan 0.000 0.451 165 D N -0.061 120.289 120.400 -0.084 0.000 2.144 165 D HA -0.193 4.444 4.640 -0.005 0.000 0.199 165 D C 2.130 178.147 176.300 -0.472 0.000 0.984 165 D CA 1.390 55.176 54.000 -0.357 0.000 0.834 165 D CB -0.172 40.449 40.800 -0.299 0.000 0.955 165 D HN 0.420 nan 8.370 nan 0.000 0.465 166 K N 1.102 121.404 120.400 -0.162 0.000 2.044 166 K HA -0.169 4.148 4.320 -0.005 0.000 0.210 166 K C 2.190 178.720 176.600 -0.116 0.000 1.049 166 K CA 1.786 58.041 56.287 -0.054 0.000 0.927 166 K CB -0.040 32.438 32.500 -0.037 0.000 0.713 166 K HN 0.121 nan 8.250 nan 0.000 0.443 167 V N -1.317 118.459 119.914 -0.231 0.000 2.343 167 V HA -0.192 3.925 4.120 -0.005 0.000 0.247 167 V C 2.047 177.882 176.094 -0.431 0.000 1.051 167 V CA 1.522 63.615 62.300 -0.344 0.000 1.036 167 V CB -1.009 30.522 31.823 -0.487 0.000 0.654 167 V HN 0.144 nan 8.190 nan 0.000 0.451 168 F N 0.301 119.982 119.950 -0.448 0.000 2.163 168 F HA 0.134 4.658 4.527 -0.006 0.000 0.297 168 F C 2.258 177.943 175.800 -0.191 0.000 1.094 168 F CA 1.773 59.455 58.000 -0.530 0.000 1.290 168 F CB -0.693 37.572 39.000 -1.225 0.000 1.017 168 F HN 0.059 nan 8.300 nan 0.000 0.483 169 F N 0.236 120.194 119.950 0.015 0.000 2.146 169 F HA -0.209 4.316 4.527 -0.004 0.000 0.298 169 F C 2.120 177.910 175.800 -0.016 0.000 1.096 169 F CA 0.473 58.491 58.000 0.029 0.000 1.275 169 F CB -0.323 38.711 39.000 0.056 0.000 1.008 169 F HN -0.075 nan 8.300 nan 0.000 0.480 170 D N 0.396 120.881 120.400 0.141 0.000 2.144 170 D HA -0.136 4.501 4.640 -0.005 0.000 0.200 170 D C 2.040 178.346 176.300 0.010 0.000 0.978 170 D CA 0.721 54.753 54.000 0.054 0.000 0.833 170 D CB -0.439 40.367 40.800 0.010 0.000 0.961 170 D HN 0.132 nan 8.370 nan 0.000 0.470 171 L N 0.257 121.458 121.223 -0.036 0.000 2.027 171 L HA -0.072 4.265 4.340 -0.005 0.000 0.206 171 L C 2.192 179.034 176.870 -0.046 0.000 1.074 171 L CA 1.525 56.328 54.840 -0.062 0.000 0.745 171 L CB -0.459 41.514 42.059 -0.142 0.000 0.898 171 L HN -0.018 nan 8.230 nan 0.000 0.433 172 M N -1.144 118.447 119.600 -0.015 0.000 2.149 172 M HA -0.239 4.238 4.480 -0.005 0.000 0.261 172 M C 2.359 178.604 176.300 -0.092 0.000 1.064 172 M CA 1.620 56.884 55.300 -0.059 0.000 1.102 172 M CB -0.426 32.207 32.600 0.056 0.000 1.369 172 M HN 0.232 nan 8.290 nan 0.000 0.408 173 R N 0.107 120.594 120.500 -0.022 0.000 2.096 173 R HA -0.134 4.204 4.340 -0.005 0.000 0.235 173 R C 1.973 178.252 176.300 -0.035 0.000 1.127 173 R CA 1.340 57.426 56.100 -0.024 0.000 0.968 173 R CB -0.321 29.983 30.300 0.006 0.000 0.861 173 R HN 0.524 nan 8.270 nan 0.000 0.440 174 E N 0.493 120.677 120.200 -0.026 0.000 2.106 174 E HA -0.140 4.207 4.350 -0.005 0.000 0.192 174 E C 2.012 178.590 176.600 -0.036 0.000 0.984 174 E CA 0.914 57.306 56.400 -0.013 0.000 0.806 174 E CB -0.021 29.686 29.700 0.012 0.000 0.750 174 E HN 0.328 nan 8.360 nan 0.000 0.458 175 I N 0.681 121.199 120.570 -0.087 0.000 2.252 175 I HA -0.250 3.917 4.170 -0.005 0.000 0.245 175 I C 2.691 178.719 176.117 -0.149 0.000 1.102 175 I CA 0.876 62.097 61.300 -0.131 0.000 1.385 175 I CB -0.227 37.625 38.000 -0.247 0.000 1.064 175 I HN 0.021 nan 8.210 nan 0.000 0.414 176 R N 1.441 121.831 120.500 -0.185 0.000 2.127 176 R HA -0.144 4.193 4.340 -0.005 0.000 0.238 176 R C 1.854 178.134 176.300 -0.034 0.000 1.134 176 R CA 1.512 57.545 56.100 -0.111 0.000 0.975 176 R CB -0.127 30.126 30.300 -0.078 0.000 0.865 176 R HN 0.353 nan 8.270 nan 0.000 0.447 177 A N 0.901 123.704 122.820 -0.028 0.000 2.327 177 A HA 0.187 4.504 4.320 -0.005 0.000 0.228 177 A C -0.277 177.309 177.584 0.003 0.000 1.275 177 A CA -0.078 51.956 52.037 -0.005 0.000 0.875 177 A CB -0.173 18.828 19.000 0.000 0.000 0.925 177 A HN 0.453 nan 8.150 nan 0.000 0.493 178 R N 0.000 120.500 120.500 -0.000 0.000 2.786 178 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 178 R CA 0.000 56.108 56.100 0.014 0.000 0.921 178 R CB 0.000 30.313 30.300 0.022 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535