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 3ghq_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNFGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG 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 0.000 176.092 176.300 -0.346 0.000 1.140 1 M CA 0.000 55.075 55.300 -0.375 0.000 0.988 1 M CB 0.000 32.319 32.600 -0.469 0.000 1.302 2 K N 2.501 122.791 120.400 -0.184 0.000 2.402 2 K HA 0.310 4.629 4.320 -0.003 0.000 0.285 2 K C 0.356 176.884 176.600 -0.119 0.000 1.054 2 K CA 0.294 56.502 56.287 -0.133 0.000 1.001 2 K CB 0.722 33.176 32.500 -0.076 0.000 0.946 2 K HN 0.800 nan 8.250 nan 0.000 0.473 3 G N 2.552 111.285 108.800 -0.113 0.000 2.580 3 G HA2 -0.007 3.952 3.960 -0.003 0.000 0.278 3 G HA3 -0.007 3.952 3.960 -0.003 0.000 0.278 3 G C -0.684 174.209 174.900 -0.012 0.000 1.212 3 G CA -0.528 44.536 45.100 -0.060 0.000 0.939 3 G HN 0.706 nan 8.290 nan 0.000 0.513 4 D N -1.300 119.114 120.400 0.024 0.000 2.425 4 D HA 0.209 4.847 4.640 -0.003 0.000 0.247 4 D C 1.651 177.997 176.300 0.076 0.000 1.147 4 D CA 0.143 54.182 54.000 0.064 0.000 0.879 4 D CB 0.818 41.682 40.800 0.107 0.000 1.179 4 D HN 0.152 nan 8.370 nan 0.000 0.456 5 T N 3.147 117.734 114.554 0.054 0.000 2.684 5 T HA -0.208 4.141 4.350 -0.003 0.000 0.267 5 T C 1.679 176.390 174.700 0.019 0.000 1.036 5 T CA 1.228 63.341 62.100 0.023 0.000 1.148 5 T CB -0.142 68.726 68.868 0.001 0.000 0.863 5 T HN 0.457 nan 8.240 nan 0.000 0.436 6 K N 0.573 120.998 120.400 0.042 0.000 2.148 6 K HA -0.039 4.280 4.320 -0.003 0.000 0.204 6 K C 2.161 178.803 176.600 0.070 0.000 1.050 6 K CA 0.667 56.915 56.287 -0.064 0.000 0.942 6 K CB -0.188 32.186 32.500 -0.211 0.000 0.724 6 K HN 0.125 nan 8.250 nan 0.000 0.446 7 V N 1.578 121.666 119.914 0.290 0.000 2.295 7 V HA -0.280 3.838 4.120 -0.003 0.000 0.246 7 V C 2.190 178.398 176.094 0.190 0.000 1.049 7 V CA 1.847 64.343 62.300 0.327 0.000 1.024 7 V CB -0.343 31.632 31.823 0.253 0.000 0.648 7 V HN 0.323 nan 8.190 nan 0.000 0.447 8 I N 0.674 121.307 120.570 0.104 0.000 2.208 8 I HA -0.267 3.901 4.170 -0.003 0.000 0.245 8 I C 2.357 178.482 176.117 0.013 0.000 1.097 8 I CA 1.643 62.977 61.300 0.056 0.000 1.363 8 I CB -0.609 37.407 38.000 0.027 0.000 1.051 8 I HN 0.380 nan 8.210 nan 0.000 0.413 9 N N 0.261 118.934 118.700 -0.046 0.000 2.120 9 N HA -0.211 4.527 4.740 -0.003 0.000 0.188 9 N C 1.817 177.245 175.510 -0.136 0.000 1.024 9 N CA 1.502 54.473 53.050 -0.132 0.000 0.852 9 N CB -0.660 37.689 38.487 -0.230 0.000 1.003 9 N HN 0.339 nan 8.380 nan 0.000 0.424 10 Y N 0.963 121.215 120.300 -0.080 0.000 2.128 10 Y HA -0.091 4.458 4.550 -0.003 0.000 0.284 10 Y C 2.138 177.965 175.900 -0.122 0.000 1.154 10 Y CA 0.691 58.740 58.100 -0.085 0.000 1.149 10 Y CB -0.597 37.839 38.460 -0.041 0.000 0.976 10 Y HN -0.032 nan 8.280 nan 0.000 0.505 11 L N 0.242 121.514 121.223 0.082 0.000 2.042 11 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 11 L C 2.042 178.799 176.870 -0.189 0.000 1.076 11 L CA 1.568 56.373 54.840 -0.058 0.000 0.749 11 L CB -1.246 40.868 42.059 0.093 0.000 0.893 11 L HN 0.275 nan 8.230 nan 0.000 0.432 12 N N -0.427 118.220 118.700 -0.088 0.000 2.188 12 N HA -0.196 4.542 4.740 -0.003 0.000 0.184 12 N C 1.887 177.326 175.510 -0.119 0.000 1.018 12 N CA 0.993 53.989 53.050 -0.090 0.000 0.858 12 N CB 0.012 38.466 38.487 -0.056 0.000 0.989 12 N HN 0.386 nan 8.380 nan 0.000 0.426 13 K N 1.035 121.368 120.400 -0.111 0.000 2.057 13 K HA -0.009 4.309 4.320 -0.003 0.000 0.206 13 K C 2.082 178.607 176.600 -0.126 0.000 1.050 13 K CA 0.726 56.958 56.287 -0.092 0.000 0.935 13 K CB -0.060 32.404 32.500 -0.060 0.000 0.715 13 K HN 0.055 nan 8.250 nan 0.000 0.439 14 L N 0.866 121.953 121.223 -0.228 0.000 2.046 14 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 14 L C 2.500 179.128 176.870 -0.404 0.000 1.077 14 L CA 0.573 55.197 54.840 -0.360 0.000 0.747 14 L CB -0.609 41.069 42.059 -0.635 0.000 0.896 14 L HN 0.271 nan 8.230 nan 0.000 0.432 15 L N 0.651 121.569 121.223 -0.509 0.000 2.081 15 L HA -0.134 4.204 4.340 -0.003 0.000 0.212 15 L C 2.317 179.163 176.870 -0.040 0.000 1.080 15 L CA 2.205 56.945 54.840 -0.167 0.000 0.754 15 L CB -1.198 40.816 42.059 -0.076 0.000 0.893 15 L HN 0.156 nan 8.230 nan 0.000 0.433 16 G N -0.703 108.057 108.800 -0.067 0.000 2.440 16 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.218 16 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.218 16 G C 1.439 176.335 174.900 -0.007 0.000 1.154 16 G CA 0.872 45.953 45.100 -0.031 0.000 0.767 16 G HN 0.491 nan 8.290 nan 0.000 0.552 17 N N 0.916 119.613 118.700 -0.006 0.000 2.084 17 N HA -0.078 4.660 4.740 -0.003 0.000 0.190 17 N C 2.162 177.716 175.510 0.073 0.000 1.030 17 N CA 1.206 54.274 53.050 0.030 0.000 0.849 17 N CB -0.290 38.221 38.487 0.040 0.000 1.012 17 N HN 0.317 nan 8.380 nan 0.000 0.423 18 E N 0.647 120.916 120.200 0.114 0.000 2.077 18 E HA -0.102 4.247 4.350 -0.003 0.000 0.193 18 E C 2.040 178.709 176.600 0.115 0.000 0.989 18 E CA 0.444 56.950 56.400 0.177 0.000 0.800 18 E CB -0.384 29.477 29.700 0.268 0.000 0.746 18 E HN 0.191 nan 8.360 nan 0.000 0.452 19 L N 0.721 121.989 121.223 0.074 0.000 2.012 19 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 19 L C 2.550 179.433 176.870 0.022 0.000 1.073 19 L CA 1.132 55.995 54.840 0.039 0.000 0.748 19 L CB -1.357 40.714 42.059 0.020 0.000 0.891 19 L HN -0.026 nan 8.230 nan 0.000 0.431 20 V N -0.274 119.649 119.914 0.015 0.000 2.261 20 V HA -0.293 3.826 4.120 -0.003 0.000 0.246 20 V C 2.728 178.810 176.094 -0.021 0.000 1.047 20 V CA 1.663 63.956 62.300 -0.011 0.000 1.015 20 V CB -1.151 30.661 31.823 -0.018 0.000 0.642 20 V HN 0.501 nan 8.190 nan 0.000 0.446 21 A N -0.316 122.511 122.820 0.011 0.000 1.940 21 A HA -0.198 4.121 4.320 -0.003 0.000 0.219 21 A C 2.194 179.848 177.584 0.116 0.000 1.176 21 A CA 1.979 54.017 52.037 0.002 0.000 0.631 21 A CB -0.599 18.480 19.000 0.132 0.000 0.814 21 A HN 0.508 nan 8.150 nan 0.000 0.446 22 I N 0.061 120.706 120.570 0.125 0.000 2.118 22 I HA -0.353 3.815 4.170 -0.003 0.000 0.241 22 I C 2.371 178.559 176.117 0.117 0.000 1.070 22 I CA 1.944 63.317 61.300 0.122 0.000 1.327 22 I CB -0.506 37.524 38.000 0.050 0.000 1.034 22 I HN 0.483 nan 8.210 nan 0.000 0.405 23 N N -0.167 118.557 118.700 0.041 0.000 2.106 23 N HA -0.250 4.488 4.740 -0.003 0.000 0.188 23 N C 1.881 177.388 175.510 -0.005 0.000 1.029 23 N CA 0.910 53.972 53.050 0.020 0.000 0.848 23 N CB -0.129 38.343 38.487 -0.025 0.000 1.007 23 N HN 0.412 nan 8.380 nan 0.000 0.423 24 Q N 0.088 119.826 119.800 -0.103 0.000 2.084 24 Q HA -0.176 4.163 4.340 -0.003 0.000 0.202 24 Q C 1.417 177.229 176.000 -0.314 0.000 0.978 24 Q CA 1.349 56.967 55.803 -0.308 0.000 0.844 24 Q CB 0.005 28.527 28.738 -0.359 0.000 0.898 24 Q HN 0.394 nan 8.270 nan 0.000 0.426 25 Y N -0.683 119.564 120.300 -0.088 0.000 2.200 25 Y HA -0.157 4.391 4.550 -0.003 0.000 0.290 25 Y C 1.857 177.772 175.900 0.025 0.000 1.137 25 Y CA 0.991 59.090 58.100 -0.001 0.000 1.163 25 Y CB -0.521 37.941 38.460 0.004 0.000 0.988 25 Y HN 0.199 nan 8.280 nan 0.000 0.518 26 F N -0.448 119.559 119.950 0.095 0.000 2.102 26 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 26 F C 2.397 178.215 175.800 0.031 0.000 1.105 26 F CA 1.280 59.314 58.000 0.057 0.000 1.239 26 F CB -0.509 38.501 39.000 0.017 0.000 0.991 26 F HN -0.027 nan 8.300 nan 0.000 0.474 27 L N -0.512 120.817 121.223 0.177 0.000 2.012 27 L HA -0.330 4.009 4.340 -0.003 0.000 0.210 27 L C 2.460 179.302 176.870 -0.048 0.000 1.073 27 L CA 2.057 56.922 54.840 0.041 0.000 0.748 27 L CB -0.766 41.271 42.059 -0.036 0.000 0.891 27 L HN 0.275 nan 8.230 nan 0.000 0.431 28 H N -1.050 117.946 119.070 -0.124 0.000 2.319 28 H HA -0.208 4.347 4.556 -0.002 0.000 0.299 28 H C 2.275 177.336 175.328 -0.444 0.000 1.092 28 H CA 0.955 56.791 56.048 -0.353 0.000 1.302 28 H CB -0.003 29.655 29.762 -0.174 0.000 1.373 28 H HN 0.543 nan 8.280 nan 0.000 0.497 29 A N 1.445 124.277 122.820 0.020 0.000 1.884 29 A HA -0.232 4.086 4.320 -0.003 0.000 0.219 29 A C 2.261 179.812 177.584 -0.054 0.000 1.197 29 A CA 1.768 53.841 52.037 0.060 0.000 0.637 29 A CB -0.294 18.665 19.000 -0.069 0.000 0.827 29 A HN 0.310 nan 8.150 nan 0.000 0.450 30 R N -1.142 119.259 120.500 -0.165 0.000 2.193 30 R HA 0.121 4.459 4.340 -0.003 0.000 0.213 30 R C 2.074 178.255 176.300 -0.197 0.000 1.055 30 R CA 0.961 56.974 56.100 -0.144 0.000 0.995 30 R CB -0.526 29.716 30.300 -0.095 0.000 0.893 30 R HN 0.633 nan 8.270 nan 0.000 0.459 31 M N -0.267 119.138 119.600 -0.325 0.000 2.077 31 M HA -0.076 4.403 4.480 -0.003 0.000 0.261 31 M C 1.935 177.786 176.300 -0.749 0.000 1.070 31 M CA 1.855 56.787 55.300 -0.612 0.000 1.125 31 M CB -0.414 31.793 32.600 -0.655 0.000 1.339 31 M HN 0.010 nan 8.290 nan 0.000 0.409 32 F N 0.504 120.278 119.950 -0.293 0.000 2.120 32 F HA -0.310 4.215 4.527 -0.003 0.000 0.300 32 F C 2.624 178.400 175.800 -0.039 0.000 1.095 32 F CA 1.251 59.215 58.000 -0.060 0.000 1.249 32 F CB -0.441 38.601 39.000 0.070 0.000 0.995 32 F HN 0.149 nan 8.300 nan 0.000 0.480 33 K N 0.877 121.338 120.400 0.102 0.000 2.026 33 K HA -0.249 4.069 4.320 -0.003 0.000 0.208 33 K C 2.049 178.666 176.600 0.028 0.000 1.048 33 K CA 1.646 57.961 56.287 0.046 0.000 0.929 33 K CB -0.384 32.106 32.500 -0.017 0.000 0.713 33 K HN 0.173 nan 8.250 nan 0.000 0.439 34 N N -0.252 118.417 118.700 -0.051 0.000 2.120 34 N HA -0.161 4.578 4.740 -0.003 0.000 0.188 34 N C 1.527 177.104 175.510 0.112 0.000 1.024 34 N CA 1.209 54.242 53.050 -0.029 0.000 0.852 34 N CB -0.085 38.329 38.487 -0.120 0.000 1.003 34 N HN 0.129 nan 8.380 nan 0.000 0.424 35 F N 0.519 120.524 119.950 0.092 0.000 2.408 35 F HA 0.076 4.603 4.527 0.000 0.000 0.300 35 F C 2.129 177.976 175.800 0.078 0.000 1.090 35 F CA 0.999 59.059 58.000 0.100 0.000 1.427 35 F CB -0.962 38.136 39.000 0.163 0.000 1.070 35 F HN 0.278 nan 8.300 nan 0.000 0.549 36 G N -0.288 108.655 108.800 0.238 0.000 2.141 36 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.231 36 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.231 36 G C 0.115 175.084 174.900 0.115 0.000 0.984 36 G CA -0.175 45.007 45.100 0.137 0.000 0.660 36 G HN 0.142 nan 8.290 nan 0.000 0.525 37 L N 0.976 122.299 121.223 0.168 0.000 2.480 37 L HA 0.424 4.763 4.340 -0.003 0.000 0.243 37 L C 1.744 178.644 176.870 0.049 0.000 1.315 37 L CA 0.247 55.142 54.840 0.092 0.000 1.231 37 L CB 0.246 42.386 42.059 0.134 0.000 1.444 37 L HN 0.250 nan 8.230 nan 0.000 0.409 38 K N 0.248 120.663 120.400 0.025 0.000 2.127 38 K HA -0.183 4.136 4.320 -0.003 0.000 0.208 38 K C 2.237 178.831 176.600 -0.009 0.000 1.047 38 K CA 1.339 57.630 56.287 0.008 0.000 0.927 38 K CB 0.071 32.566 32.500 -0.009 0.000 0.716 38 K HN 0.255 nan 8.250 nan 0.000 0.450 39 R N -0.015 120.467 120.500 -0.031 0.000 2.090 39 R HA -0.067 4.272 4.340 -0.003 0.000 0.228 39 R C 1.778 178.067 176.300 -0.017 0.000 1.110 39 R CA 0.993 57.073 56.100 -0.034 0.000 0.973 39 R CB -0.218 30.050 30.300 -0.053 0.000 0.869 39 R HN 0.167 nan 8.270 nan 0.000 0.440 40 L N 1.164 122.352 121.223 -0.058 0.000 2.179 40 L HA -0.074 4.264 4.340 -0.003 0.000 0.208 40 L C 2.033 178.956 176.870 0.088 0.000 1.096 40 L CA 1.542 56.322 54.840 -0.100 0.000 0.779 40 L CB -1.213 40.462 42.059 -0.641 0.000 0.922 40 L HN 0.233 nan 8.230 nan 0.000 0.443 41 N N -0.379 118.401 118.700 0.134 0.000 2.120 41 N HA -0.205 4.533 4.740 -0.003 0.000 0.188 41 N C 1.444 176.997 175.510 0.073 0.000 1.024 41 N CA 1.650 54.794 53.050 0.156 0.000 0.852 41 N CB 0.048 38.580 38.487 0.076 0.000 1.003 41 N HN 0.221 nan 8.380 nan 0.000 0.424 42 D N -0.284 120.123 120.400 0.013 0.000 2.097 42 D HA -0.111 4.528 4.640 -0.003 0.000 0.195 42 D C 2.087 178.388 176.300 0.002 0.000 0.989 42 D CA 0.989 54.985 54.000 -0.008 0.000 0.827 42 D CB -0.579 40.193 40.800 -0.047 0.000 0.966 42 D HN 0.146 nan 8.370 nan 0.000 0.456 43 V N 1.580 121.445 119.914 -0.081 0.000 2.295 43 V HA -0.184 3.935 4.120 -0.003 0.000 0.246 43 V C 2.382 178.329 176.094 -0.245 0.000 1.049 43 V CA 1.551 63.691 62.300 -0.266 0.000 1.024 43 V CB -0.348 31.146 31.823 -0.547 0.000 0.648 43 V HN 0.179 nan 8.190 nan 0.000 0.447 44 E N -0.773 119.384 120.200 -0.072 0.000 2.106 44 E HA -0.240 4.108 4.350 -0.003 0.000 0.192 44 E C 2.064 178.612 176.600 -0.086 0.000 0.984 44 E CA 1.538 57.925 56.400 -0.022 0.000 0.806 44 E CB -0.314 29.587 29.700 0.335 0.000 0.750 44 E HN 0.769 nan 8.360 nan 0.000 0.458 45 Y N 1.400 121.618 120.300 -0.136 0.000 2.097 45 Y HA -0.322 4.226 4.550 -0.003 0.000 0.282 45 Y C 2.553 178.374 175.900 -0.132 0.000 1.152 45 Y CA 2.424 60.420 58.100 -0.175 0.000 1.136 45 Y CB -0.560 37.797 38.460 -0.172 0.000 0.975 45 Y HN 0.157 nan 8.280 nan 0.000 0.498 46 H N -0.108 118.895 119.070 -0.111 0.000 2.353 46 H HA -0.188 4.367 4.556 -0.003 0.000 0.298 46 H C 2.040 177.150 175.328 -0.364 0.000 1.103 46 H CA 2.462 58.388 56.048 -0.204 0.000 1.293 46 H CB -0.190 29.471 29.762 -0.169 0.000 1.372 46 H HN 0.542 nan 8.280 nan 0.000 0.501 47 E N -0.921 118.967 120.200 -0.520 0.000 2.158 47 E HA -0.112 4.236 4.350 -0.003 0.000 0.191 47 E C 2.407 178.583 176.600 -0.707 0.000 0.982 47 E CA 0.714 56.627 56.400 -0.813 0.000 0.823 47 E CB -0.035 28.925 29.700 -1.234 0.000 0.766 47 E HN 0.352 nan 8.360 nan 0.000 0.468 48 S N 0.345 115.750 115.700 -0.493 0.000 2.359 48 S HA -0.159 4.309 4.470 -0.003 0.000 0.224 48 S C 1.863 176.313 174.600 -0.250 0.000 1.035 48 S CA 0.944 59.025 58.200 -0.198 0.000 1.018 48 S CB -0.127 63.067 63.200 -0.010 0.000 0.876 48 S HN 0.176 nan 8.310 nan 0.000 0.448 49 I N 1.819 122.143 120.570 -0.410 0.000 2.208 49 I HA -0.155 4.014 4.170 -0.003 0.000 0.245 49 I C 2.189 178.095 176.117 -0.351 0.000 1.097 49 I CA 1.505 62.586 61.300 -0.365 0.000 1.363 49 I CB -1.716 36.039 38.000 -0.407 0.000 1.051 49 I HN 0.323 nan 8.210 nan 0.000 0.413 50 D N 0.571 120.694 120.400 -0.462 0.000 2.117 50 D HA -0.181 4.457 4.640 -0.003 0.000 0.197 50 D C 2.085 178.062 176.300 -0.538 0.000 0.987 50 D CA 1.064 54.777 54.000 -0.478 0.000 0.829 50 D CB 0.166 40.727 40.800 -0.397 0.000 0.961 50 D HN 0.221 nan 8.370 nan 0.000 0.460 51 E N -0.358 119.668 120.200 -0.290 0.000 2.204 51 E HA -0.110 4.239 4.350 -0.003 0.000 0.194 51 E C 2.145 178.716 176.600 -0.048 0.000 0.989 51 E CA 0.466 56.817 56.400 -0.083 0.000 0.824 51 E CB -0.223 29.557 29.700 0.133 0.000 0.756 51 E HN 0.497 nan 8.360 nan 0.000 0.477 52 M N 0.567 120.106 119.600 -0.102 0.000 2.086 52 M HA -0.148 4.331 4.480 -0.003 0.000 0.261 52 M C 2.158 178.421 176.300 -0.061 0.000 1.067 52 M CA 1.437 56.699 55.300 -0.063 0.000 1.116 52 M CB -0.240 32.307 32.600 -0.089 0.000 1.348 52 M HN -0.050 nan 8.290 nan 0.000 0.407 53 K N -0.476 119.840 120.400 -0.139 0.000 2.063 53 K HA -0.190 4.128 4.320 -0.003 0.000 0.208 53 K C 1.697 178.287 176.600 -0.017 0.000 1.048 53 K CA 1.642 57.865 56.287 -0.107 0.000 0.928 53 K CB -0.485 31.916 32.500 -0.165 0.000 0.713 53 K HN 0.591 nan 8.250 nan 0.000 0.442 54 H N 0.092 119.133 119.070 -0.047 0.000 2.321 54 H HA -0.075 4.479 4.556 -0.003 0.000 0.300 54 H C 2.287 177.584 175.328 -0.053 0.000 1.087 54 H CA 0.695 56.684 56.048 -0.098 0.000 1.319 54 H CB -0.015 29.753 29.762 0.010 0.000 1.379 54 H HN 0.274 nan 8.280 nan 0.000 0.501 55 A N 1.138 124.092 122.820 0.223 0.000 1.892 55 A HA -0.282 4.037 4.320 -0.003 0.000 0.218 55 A C 2.055 179.730 177.584 0.151 0.000 1.188 55 A CA 2.098 54.279 52.037 0.240 0.000 0.631 55 A CB -0.573 18.517 19.000 0.150 0.000 0.822 55 A HN 0.427 nan 8.150 nan 0.000 0.447 56 D N -0.636 119.806 120.400 0.070 0.000 2.104 56 D HA -0.170 4.469 4.640 -0.003 0.000 0.194 56 D C 2.164 178.481 176.300 0.029 0.000 0.994 56 D CA 1.503 55.526 54.000 0.040 0.000 0.830 56 D CB -0.237 40.568 40.800 0.008 0.000 0.959 56 D HN 0.474 nan 8.370 nan 0.000 0.452 57 R N -1.265 119.218 120.500 -0.028 0.000 2.081 57 R HA -0.146 4.193 4.340 -0.003 0.000 0.235 57 R C 2.450 178.719 176.300 -0.051 0.000 1.131 57 R CA 1.166 57.214 56.100 -0.088 0.000 0.960 57 R CB -0.404 29.787 30.300 -0.182 0.000 0.856 57 R HN 0.328 nan 8.270 nan 0.000 0.436 58 Y N 0.725 121.064 120.300 0.065 0.000 2.181 58 Y HA -0.152 4.397 4.550 -0.003 0.000 0.288 58 Y C 2.157 178.094 175.900 0.063 0.000 1.146 58 Y CA 0.932 59.069 58.100 0.063 0.000 1.164 58 Y CB -0.424 38.073 38.460 0.062 0.000 0.982 58 Y HN -0.020 nan 8.280 nan 0.000 0.515 59 I N -0.094 120.603 120.570 0.211 0.000 2.226 59 I HA -0.290 3.879 4.170 -0.003 0.000 0.245 59 I C 2.155 178.341 176.117 0.116 0.000 1.100 59 I CA 1.583 62.965 61.300 0.136 0.000 1.374 59 I CB -0.336 37.722 38.000 0.097 0.000 1.057 59 I HN 0.276 nan 8.210 nan 0.000 0.413 60 E N 0.090 120.350 120.200 0.100 0.000 2.107 60 E HA -0.232 4.116 4.350 -0.003 0.000 0.191 60 E C 2.204 178.888 176.600 0.141 0.000 0.982 60 E CA 0.705 57.160 56.400 0.092 0.000 0.809 60 E CB -0.026 29.702 29.700 0.047 0.000 0.756 60 E HN 0.233 nan 8.360 nan 0.000 0.459 61 R N 1.300 121.892 120.500 0.153 0.000 2.066 61 R HA -0.057 4.281 4.340 -0.003 0.000 0.232 61 R C 2.063 178.495 176.300 0.219 0.000 1.131 61 R CA 1.092 57.320 56.100 0.213 0.000 0.955 61 R CB -0.447 29.965 30.300 0.188 0.000 0.851 61 R HN 0.114 nan 8.270 nan 0.000 0.432 62 I N 0.145 120.818 120.570 0.171 0.000 2.208 62 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 62 I C 1.654 177.829 176.117 0.096 0.000 1.097 62 I CA 0.809 62.181 61.300 0.120 0.000 1.363 62 I CB -0.290 37.769 38.000 0.099 0.000 1.051 62 I HN 0.168 nan 8.210 nan 0.000 0.413 63 L N -0.133 121.159 121.223 0.115 0.000 2.046 63 L HA -0.223 4.116 4.340 -0.003 0.000 0.208 63 L C 2.316 179.267 176.870 0.135 0.000 1.077 63 L CA 1.815 56.716 54.840 0.102 0.000 0.747 63 L CB -1.315 40.806 42.059 0.103 0.000 0.896 63 L HN 0.217 nan 8.230 nan 0.000 0.432 64 F N 0.168 120.138 119.950 0.034 0.000 2.134 64 F HA -0.173 4.353 4.527 -0.003 0.000 0.299 64 F C 2.026 177.844 175.800 0.030 0.000 1.097 64 F CA 1.417 59.435 58.000 0.030 0.000 1.264 64 F CB -0.376 38.642 39.000 0.030 0.000 1.001 64 F HN -0.006 nan 8.300 nan 0.000 0.479 65 L N 0.393 121.507 121.223 -0.182 0.000 2.610 65 L HA 0.003 4.342 4.340 -0.003 0.000 0.232 65 L C 0.423 177.192 176.870 -0.168 0.000 1.149 65 L CA 0.802 55.474 54.840 -0.279 0.000 0.872 65 L CB -0.867 41.140 42.059 -0.086 0.000 0.992 65 L HN 0.243 nan 8.230 nan 0.000 0.447 66 E N -1.034 119.103 120.200 -0.105 0.000 2.957 66 E HA -0.151 4.197 4.350 -0.003 0.000 0.287 66 E C 0.663 177.245 176.600 -0.029 0.000 0.976 66 E CA 0.237 56.601 56.400 -0.060 0.000 0.907 66 E CB -1.688 27.962 29.700 -0.084 0.000 1.456 66 E HN 0.620 nan 8.360 nan 0.000 0.421 67 G N -0.114 108.681 108.800 -0.010 0.000 2.557 67 G HA2 0.597 4.555 3.960 -0.003 0.000 0.302 67 G HA3 0.597 4.555 3.960 -0.003 0.000 0.302 67 G C -0.694 174.212 174.900 0.010 0.000 1.311 67 G CA -0.780 44.320 45.100 -0.000 0.000 1.030 67 G HN -0.023 nan 8.290 nan 0.000 0.509 68 L N 1.669 122.895 121.223 0.006 0.000 2.283 68 L HA 0.388 4.727 4.340 -0.003 0.000 0.281 68 L C -2.026 174.851 176.870 0.011 0.000 1.033 68 L CA -2.300 52.544 54.840 0.008 0.000 0.848 68 L CB 1.007 43.066 42.059 -0.002 0.000 1.226 68 L HN 0.205 nan 8.230 nan 0.000 0.429 69 P HA 0.073 nan 4.420 nan 0.000 0.268 69 P C -0.423 176.884 177.300 0.012 0.000 1.204 69 P CA -0.041 63.075 63.100 0.027 0.000 0.768 69 P CB 0.467 32.194 31.700 0.044 0.000 0.842 70 N N 3.212 121.914 118.700 0.003 0.000 2.546 70 N HA 0.176 4.914 4.740 -0.003 0.000 0.238 70 N C -0.438 175.070 175.510 -0.003 0.000 0.984 70 N CA -0.228 52.819 53.050 -0.006 0.000 0.935 70 N CB -0.008 38.468 38.487 -0.018 0.000 1.122 70 N HN 0.130 nan 8.380 nan 0.000 0.510 71 L N 2.670 123.893 121.223 -0.000 0.000 2.769 71 L HA 0.287 4.626 4.340 -0.003 0.000 0.240 71 L C 1.786 178.652 176.870 -0.007 0.000 1.163 71 L CA 0.124 54.964 54.840 0.000 0.000 0.962 71 L CB 0.352 42.414 42.059 0.005 0.000 1.258 71 L HN 0.517 nan 8.230 nan 0.000 0.513 72 Q N -0.060 119.734 119.800 -0.010 0.000 2.165 72 Q HA 0.045 4.383 4.340 -0.003 0.000 0.197 72 Q C -0.032 175.959 176.000 -0.015 0.000 0.952 72 Q CA 0.992 56.788 55.803 -0.013 0.000 0.848 72 Q CB 0.484 29.214 28.738 -0.013 0.000 0.931 72 Q HN 0.272 nan 8.270 nan 0.000 0.470 73 D N 0.757 121.146 120.400 -0.017 0.000 2.264 73 D HA 0.278 4.916 4.640 -0.003 0.000 0.250 73 D C -1.007 175.282 176.300 -0.018 0.000 1.113 73 D CA -0.223 53.766 54.000 -0.019 0.000 0.871 73 D CB 1.494 42.281 40.800 -0.023 0.000 1.167 73 D HN 0.123 nan 8.370 nan 0.000 0.447 74 L N 2.102 123.314 121.223 -0.018 0.000 2.349 74 L HA 0.497 4.835 4.340 -0.003 0.000 0.278 74 L C 0.559 177.418 176.870 -0.019 0.000 0.996 74 L CA -0.367 54.462 54.840 -0.018 0.000 0.825 74 L CB 1.667 43.715 42.059 -0.019 0.000 1.243 74 L HN 0.418 nan 8.230 nan 0.000 0.412 75 G N 2.879 111.667 108.800 -0.019 0.000 2.631 75 G HA2 0.088 4.046 3.960 -0.003 0.000 0.271 75 G HA3 0.088 4.046 3.960 -0.003 0.000 0.271 75 G C -0.490 174.399 174.900 -0.019 0.000 1.302 75 G CA -0.622 44.467 45.100 -0.018 0.000 1.002 75 G HN 0.628 nan 8.290 nan 0.000 0.519 76 K N -0.165 120.224 120.400 -0.018 0.000 2.383 76 K HA 0.152 4.471 4.320 -0.003 0.000 0.286 76 K C -0.479 176.105 176.600 -0.025 0.000 1.051 76 K CA -0.494 55.782 56.287 -0.018 0.000 0.974 76 K CB 0.322 32.815 32.500 -0.012 0.000 0.968 76 K HN 0.049 nan 8.250 nan 0.000 0.475 77 L N 3.810 125.014 121.223 -0.032 0.000 2.380 77 L HA 0.113 4.451 4.340 -0.003 0.000 0.273 77 L C 0.225 177.077 176.870 -0.031 0.000 1.138 77 L CA 0.350 55.161 54.840 -0.048 0.000 0.832 77 L CB 0.560 42.585 42.059 -0.057 0.000 1.124 77 L HN 0.542 nan 8.230 nan 0.000 0.454 78 N N 3.346 122.028 118.700 -0.029 0.000 2.524 78 N HA 0.297 5.035 4.740 -0.003 0.000 0.261 78 N C 0.250 175.787 175.510 0.046 0.000 0.998 78 N CA -0.408 52.648 53.050 0.010 0.000 0.915 78 N CB 0.757 39.256 38.487 0.020 0.000 1.187 78 N HN 0.347 nan 8.380 nan 0.000 0.507 79 I N 1.390 121.999 120.570 0.064 0.000 2.364 79 I HA 0.320 4.489 4.170 -0.003 0.000 0.241 79 I C 1.419 177.681 176.117 0.241 0.000 1.082 79 I CA 1.212 62.606 61.300 0.156 0.000 1.401 79 I CB -1.725 36.314 38.000 0.066 0.000 1.126 79 I HN 0.718 nan 8.210 nan 0.000 0.429 80 G N 1.175 110.047 108.800 0.121 0.000 2.758 80 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.686 80 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.686 80 G C 0.157 175.111 174.900 0.090 0.000 1.389 80 G CA 0.026 45.180 45.100 0.090 0.000 0.845 80 G HN 0.375 nan 8.290 nan 0.000 0.572 81 E N -0.238 120.012 120.200 0.084 0.000 2.364 81 E HA 0.196 4.545 4.350 -0.003 0.000 0.203 81 E C 0.574 177.269 176.600 0.159 0.000 0.888 81 E CA 0.723 57.193 56.400 0.118 0.000 0.989 81 E CB 0.389 30.140 29.700 0.086 0.000 0.985 81 E HN 0.818 nan 8.360 nan 0.000 0.499 82 D N -1.002 119.458 120.400 0.100 0.000 2.340 82 D HA 0.185 4.823 4.640 -0.003 0.000 0.243 82 D C 1.017 177.402 176.300 0.141 0.000 0.988 82 D CA -0.757 53.294 54.000 0.086 0.000 0.959 82 D CB 1.522 42.328 40.800 0.010 0.000 1.226 82 D HN -0.280 nan 8.370 nan 0.000 0.509 83 V N 0.264 120.300 119.914 0.203 0.000 2.233 83 V HA -0.333 3.786 4.120 -0.003 0.000 0.252 83 V C 2.362 178.543 176.094 0.145 0.000 1.063 83 V CA 2.443 64.931 62.300 0.314 0.000 1.032 83 V CB -0.847 31.140 31.823 0.274 0.000 0.645 83 V HN 0.778 nan 8.190 nan 0.000 0.446 84 E N -0.319 119.898 120.200 0.029 0.000 2.038 84 E HA -0.318 4.031 4.350 -0.003 0.000 0.195 84 E C 2.337 178.936 176.600 -0.001 0.000 1.000 84 E CA 1.866 58.246 56.400 -0.034 0.000 0.803 84 E CB -0.155 29.504 29.700 -0.069 0.000 0.750 84 E HN 0.723 nan 8.360 nan 0.000 0.448 85 E N -0.045 120.163 120.200 0.013 0.000 2.118 85 E HA -0.227 4.121 4.350 -0.003 0.000 0.195 85 E C 2.268 178.876 176.600 0.013 0.000 0.992 85 E CA 1.948 58.358 56.400 0.017 0.000 0.804 85 E CB -0.084 29.631 29.700 0.026 0.000 0.741 85 E HN 0.398 nan 8.360 nan 0.000 0.458 86 M N -0.777 118.810 119.600 -0.022 0.000 2.200 86 M HA -0.065 4.413 4.480 -0.003 0.000 0.265 86 M C 1.933 178.186 176.300 -0.079 0.000 1.066 86 M CA 0.858 56.030 55.300 -0.214 0.000 1.127 86 M CB -0.321 31.847 32.600 -0.720 0.000 1.379 86 M HN 0.062 nan 8.290 nan 0.000 0.420 87 L N 0.991 122.253 121.223 0.065 0.000 2.046 87 L HA -0.040 4.298 4.340 -0.003 0.000 0.208 87 L C 2.798 179.726 176.870 0.098 0.000 1.077 87 L CA 1.791 56.712 54.840 0.135 0.000 0.747 87 L CB -1.200 40.904 42.059 0.075 0.000 0.896 87 L HN 0.358 nan 8.230 nan 0.000 0.432 88 R N -1.453 119.076 120.500 0.048 0.000 2.096 88 R HA -0.143 4.196 4.340 -0.003 0.000 0.235 88 R C 2.582 178.917 176.300 0.060 0.000 1.127 88 R CA 1.378 57.501 56.100 0.038 0.000 0.968 88 R CB -0.163 30.145 30.300 0.014 0.000 0.861 88 R HN 0.302 nan 8.270 nan 0.000 0.440 89 S N 0.341 116.087 115.700 0.076 0.000 2.368 89 S HA -0.132 4.337 4.470 -0.003 0.000 0.224 89 S C 1.227 175.875 174.600 0.080 0.000 1.029 89 S CA 1.485 59.737 58.200 0.087 0.000 0.988 89 S CB -0.161 63.118 63.200 0.132 0.000 0.838 89 S HN 0.310 nan 8.310 nan 0.000 0.462 90 D N 1.181 121.649 120.400 0.114 0.000 2.117 90 D HA -0.082 4.556 4.640 -0.003 0.000 0.197 90 D C 1.914 178.263 176.300 0.083 0.000 0.987 90 D CA 0.899 54.919 54.000 0.033 0.000 0.829 90 D CB -0.565 40.322 40.800 0.144 0.000 0.961 90 D HN 0.370 nan 8.370 nan 0.000 0.460 91 L N 1.136 122.436 121.223 0.128 0.000 2.017 91 L HA -0.096 4.242 4.340 -0.003 0.000 0.208 91 L C 2.145 179.068 176.870 0.088 0.000 1.073 91 L CA 1.980 56.895 54.840 0.125 0.000 0.745 91 L CB -0.898 41.220 42.059 0.099 0.000 0.894 91 L HN -0.019 nan 8.230 nan 0.000 0.432 92 A N -0.699 122.158 122.820 0.062 0.000 1.940 92 A HA -0.216 4.102 4.320 -0.003 0.000 0.219 92 A C 2.253 179.863 177.584 0.044 0.000 1.176 92 A CA 2.011 54.076 52.037 0.046 0.000 0.631 92 A CB -1.012 18.009 19.000 0.035 0.000 0.814 92 A HN 0.520 nan 8.150 nan 0.000 0.446 93 L N -0.516 120.727 121.223 0.034 0.000 2.109 93 L HA -0.048 4.291 4.340 -0.003 0.000 0.207 93 L C 2.154 179.058 176.870 0.057 0.000 1.086 93 L CA 2.562 57.414 54.840 0.020 0.000 0.760 93 L CB -0.496 41.542 42.059 -0.035 0.000 0.910 93 L HN 0.438 nan 8.230 nan 0.000 0.437 94 E N -0.863 119.393 120.200 0.093 0.000 2.072 94 E HA -0.160 4.188 4.350 -0.003 0.000 0.190 94 E C 2.028 178.700 176.600 0.120 0.000 0.982 94 E CA 0.958 57.451 56.400 0.155 0.000 0.803 94 E CB -0.226 29.612 29.700 0.230 0.000 0.755 94 E HN 0.312 nan 8.360 nan 0.000 0.453 95 L N 1.251 122.531 121.223 0.095 0.000 2.046 95 L HA -0.161 4.178 4.340 -0.003 0.000 0.208 95 L C 1.674 178.578 176.870 0.057 0.000 1.077 95 L CA 1.779 56.662 54.840 0.072 0.000 0.747 95 L CB -0.827 41.268 42.059 0.060 0.000 0.896 95 L HN 0.186 nan 8.230 nan 0.000 0.432 96 D N -0.955 119.475 120.400 0.051 0.000 2.178 96 D HA -0.102 4.537 4.640 -0.003 0.000 0.202 96 D C 2.108 178.436 176.300 0.047 0.000 0.974 96 D CA 1.315 55.340 54.000 0.041 0.000 0.841 96 D CB -0.129 40.690 40.800 0.032 0.000 0.953 96 D HN 0.394 nan 8.370 nan 0.000 0.478 97 G N 0.741 109.577 108.800 0.061 0.000 2.403 97 G HA2 -0.115 3.844 3.960 -0.003 0.000 0.216 97 G HA3 -0.115 3.844 3.960 -0.003 0.000 0.216 97 G C 1.715 176.653 174.900 0.063 0.000 1.154 97 G CA 0.926 46.067 45.100 0.068 0.000 0.784 97 G HN 0.357 nan 8.290 nan 0.000 0.538 98 A N 0.666 123.525 122.820 0.065 0.000 1.933 98 A HA 0.006 4.325 4.320 -0.003 0.000 0.218 98 A C 2.181 179.786 177.584 0.034 0.000 1.175 98 A CA 2.090 54.156 52.037 0.049 0.000 0.628 98 A CB -0.384 18.648 19.000 0.053 0.000 0.814 98 A HN 0.390 nan 8.150 nan 0.000 0.444 99 K N 0.012 120.434 120.400 0.036 0.000 2.032 99 K HA -0.187 4.131 4.320 -0.003 0.000 0.209 99 K C 1.782 178.398 176.600 0.027 0.000 1.048 99 K CA 1.914 58.219 56.287 0.029 0.000 0.927 99 K CB -0.307 32.212 32.500 0.032 0.000 0.712 99 K HN 0.687 nan 8.250 nan 0.000 0.441 100 N N 0.332 119.053 118.700 0.036 0.000 2.166 100 N HA -0.143 4.596 4.740 -0.003 0.000 0.186 100 N C 1.863 177.377 175.510 0.008 0.000 1.019 100 N CA 0.818 53.895 53.050 0.046 0.000 0.856 100 N CB -0.040 38.482 38.487 0.057 0.000 0.993 100 N HN 0.096 nan 8.380 nan 0.000 0.426 101 L N 0.997 122.224 121.223 0.008 0.000 2.017 101 L HA -0.139 4.200 4.340 -0.003 0.000 0.208 101 L C 2.483 179.329 176.870 -0.041 0.000 1.073 101 L CA 1.236 56.072 54.840 -0.007 0.000 0.745 101 L CB -0.188 41.883 42.059 0.019 0.000 0.894 101 L HN 0.143 nan 8.230 nan 0.000 0.432 102 R N -0.503 119.983 120.500 -0.024 0.000 2.091 102 R HA -0.230 4.109 4.340 -0.003 0.000 0.238 102 R C 2.230 178.494 176.300 -0.059 0.000 1.136 102 R CA 1.749 57.833 56.100 -0.028 0.000 0.959 102 R CB -0.318 29.977 30.300 -0.007 0.000 0.856 102 R HN 0.407 nan 8.270 nan 0.000 0.437 103 E N 0.373 120.532 120.200 -0.069 0.000 2.051 103 E HA -0.181 4.168 4.350 -0.003 0.000 0.192 103 E C 1.950 178.356 176.600 -0.323 0.000 0.991 103 E CA 1.140 57.477 56.400 -0.105 0.000 0.799 103 E CB -0.021 29.670 29.700 -0.015 0.000 0.748 103 E HN 0.372 nan 8.360 nan 0.000 0.449 104 A N 0.992 123.513 122.820 -0.499 0.000 1.902 104 A HA -0.154 4.165 4.320 -0.003 0.000 0.217 104 A C 2.138 179.529 177.584 -0.322 0.000 1.181 104 A CA 1.162 52.724 52.037 -0.793 0.000 0.623 104 A CB -0.580 18.115 19.000 -0.508 0.000 0.818 104 A HN 0.308 nan 8.150 nan 0.000 0.443 105 I N -0.285 120.184 120.570 -0.167 0.000 2.226 105 I HA -0.213 3.955 4.170 -0.003 0.000 0.245 105 I C 2.678 178.749 176.117 -0.077 0.000 1.100 105 I CA 1.165 62.416 61.300 -0.083 0.000 1.374 105 I CB -0.527 37.447 38.000 -0.044 0.000 1.057 105 I HN 0.398 nan 8.210 nan 0.000 0.413 106 G N -0.270 108.486 108.800 -0.073 0.000 2.422 106 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.218 106 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.218 106 G C 1.627 176.496 174.900 -0.052 0.000 1.146 106 G CA 0.708 45.780 45.100 -0.046 0.000 0.769 106 G HN 0.386 nan 8.290 nan 0.000 0.547 107 Y N 1.843 122.044 120.300 -0.165 0.000 2.220 107 Y HA 0.182 4.730 4.550 -0.003 0.000 0.291 107 Y C 2.892 178.728 175.900 -0.106 0.000 1.129 107 Y CA 1.115 59.147 58.100 -0.113 0.000 1.161 107 Y CB -0.382 38.024 38.460 -0.090 0.000 0.997 107 Y HN 0.236 nan 8.280 nan 0.000 0.522 108 A N 0.070 122.786 122.820 -0.172 0.000 1.917 108 A HA -0.299 4.019 4.320 -0.003 0.000 0.219 108 A C 1.929 179.293 177.584 -0.367 0.000 1.182 108 A CA 2.262 54.166 52.037 -0.222 0.000 0.633 108 A CB -1.273 17.680 19.000 -0.078 0.000 0.819 108 A HN 0.647 nan 8.150 nan 0.000 0.448 109 D N -0.246 119.985 120.400 -0.283 0.000 2.123 109 D HA -0.160 4.478 4.640 -0.003 0.000 0.196 109 D C 2.200 178.222 176.300 -0.462 0.000 0.992 109 D CA 2.017 55.839 54.000 -0.297 0.000 0.833 109 D CB 0.012 40.758 40.800 -0.091 0.000 0.954 109 D HN 0.529 nan 8.370 nan 0.000 0.455 110 S N -0.639 114.811 115.700 -0.415 0.000 2.489 110 S HA -0.079 4.389 4.470 -0.003 0.000 0.228 110 S C 1.835 176.184 174.600 -0.418 0.000 0.995 110 S CA 0.723 58.691 58.200 -0.386 0.000 0.934 110 S CB -0.028 63.026 63.200 -0.243 0.000 0.771 110 S HN 0.275 nan 8.310 nan 0.000 0.522 111 V N -2.377 117.229 119.914 -0.514 0.000 3.514 111 V HA 0.436 4.555 4.120 -0.003 0.000 0.301 111 V C 0.360 176.351 176.094 -0.171 0.000 1.346 111 V CA -0.055 62.077 62.300 -0.280 0.000 1.156 111 V CB -1.911 29.714 31.823 -0.331 0.000 1.029 111 V HN 0.513 nan 8.190 nan 0.000 0.428 112 H N -0.909 117.829 119.070 -0.553 0.000 3.109 112 H HA -0.152 4.402 4.556 -0.002 0.000 0.245 112 H C 0.525 175.370 175.328 -0.805 0.000 1.187 112 H CA 1.128 56.642 56.048 -0.891 0.000 1.136 112 H CB -1.861 27.699 29.762 -0.337 0.000 1.243 112 H HN 0.638 nan 8.280 nan 0.000 0.328 113 D N 0.279 120.401 120.400 -0.464 0.000 2.688 113 D HA 0.031 4.669 4.640 -0.003 0.000 0.228 113 D C 0.685 176.878 176.300 -0.177 0.000 1.116 113 D CA -0.010 53.864 54.000 -0.211 0.000 1.023 113 D CB -0.447 40.301 40.800 -0.086 0.000 1.100 113 D HN 0.391 nan 8.370 nan 0.000 0.487 114 Y N 0.533 120.851 120.300 0.030 0.000 2.293 114 Y HA -0.149 4.399 4.550 -0.003 0.000 0.291 114 Y C 2.371 178.285 175.900 0.023 0.000 1.137 114 Y CA 0.785 58.892 58.100 0.012 0.000 1.202 114 Y CB -0.558 37.912 38.460 0.016 0.000 0.990 114 Y HN 0.293 nan 8.280 nan 0.000 0.537 115 V N -1.549 118.470 119.914 0.175 0.000 2.453 115 V HA -0.184 3.934 4.120 -0.003 0.000 0.247 115 V C 2.020 178.170 176.094 0.093 0.000 1.048 115 V CA 2.234 64.605 62.300 0.120 0.000 1.049 115 V CB -0.622 31.262 31.823 0.102 0.000 0.672 115 V HN 0.342 nan 8.190 nan 0.000 0.457 116 S N 0.321 116.080 115.700 0.098 0.000 2.370 116 S HA -0.233 4.235 4.470 -0.003 0.000 0.226 116 S C 2.013 176.655 174.600 0.070 0.000 1.033 116 S CA 2.165 60.421 58.200 0.093 0.000 1.011 116 S CB -0.563 62.699 63.200 0.103 0.000 0.852 116 S HN 0.760 nan 8.310 nan 0.000 0.457 117 R N 1.171 121.705 120.500 0.056 0.000 2.073 117 R HA -0.158 4.180 4.340 -0.003 0.000 0.234 117 R C 1.993 178.319 176.300 0.044 0.000 1.134 117 R CA 1.958 58.085 56.100 0.045 0.000 0.952 117 R CB -0.470 29.866 30.300 0.060 0.000 0.850 117 R HN 0.338 nan 8.270 nan 0.000 0.433 118 D N 0.004 120.438 120.400 0.057 0.000 2.104 118 D HA -0.244 4.394 4.640 -0.003 0.000 0.194 118 D C 2.060 178.363 176.300 0.005 0.000 0.994 118 D CA 1.828 55.848 54.000 0.033 0.000 0.830 118 D CB -0.074 40.750 40.800 0.040 0.000 0.959 118 D HN 0.284 nan 8.370 nan 0.000 0.452 119 M N -0.487 119.114 119.600 0.003 0.000 2.082 119 M HA -0.226 4.253 4.480 -0.003 0.000 0.258 119 M C 1.962 178.227 176.300 -0.058 0.000 1.069 119 M CA 1.538 56.816 55.300 -0.036 0.000 1.102 119 M CB -0.147 32.431 32.600 -0.036 0.000 1.336 119 M HN 0.127 nan 8.290 nan 0.000 0.404 120 M N -0.087 119.507 119.600 -0.009 0.000 2.175 120 M HA -0.155 4.324 4.480 -0.003 0.000 0.264 120 M C 2.028 178.311 176.300 -0.028 0.000 1.063 120 M CA 1.428 56.730 55.300 0.003 0.000 1.119 120 M CB -0.449 32.186 32.600 0.058 0.000 1.377 120 M HN 0.351 nan 8.290 nan 0.000 0.415 121 I N 0.126 120.683 120.570 -0.020 0.000 2.315 121 I HA -0.259 3.909 4.170 -0.003 0.000 0.248 121 I C 2.198 178.291 176.117 -0.041 0.000 1.117 121 I CA 1.328 62.614 61.300 -0.023 0.000 1.404 121 I CB -0.307 37.687 38.000 -0.010 0.000 1.071 121 I HN 0.322 nan 8.210 nan 0.000 0.419 122 E N 0.808 120.978 120.200 -0.050 0.000 2.077 122 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 122 E C 2.298 178.839 176.600 -0.099 0.000 0.989 122 E CA 1.306 57.672 56.400 -0.057 0.000 0.800 122 E CB -0.076 29.596 29.700 -0.047 0.000 0.746 122 E HN 0.482 nan 8.360 nan 0.000 0.452 123 I N 0.733 121.194 120.570 -0.183 0.000 2.226 123 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 123 I C 2.443 178.419 176.117 -0.235 0.000 1.100 123 I CA 0.479 61.551 61.300 -0.380 0.000 1.374 123 I CB -0.126 37.556 38.000 -0.530 0.000 1.057 123 I HN 0.142 nan 8.210 nan 0.000 0.413 124 L N 1.133 122.284 121.223 -0.120 0.000 2.012 124 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 124 L C 2.635 179.472 176.870 -0.054 0.000 1.073 124 L CA 1.819 56.622 54.840 -0.061 0.000 0.748 124 L CB -0.712 41.330 42.059 -0.029 0.000 0.891 124 L HN 0.108 nan 8.230 nan 0.000 0.431 125 R N -0.584 119.885 120.500 -0.051 0.000 2.096 125 R HA -0.209 4.130 4.340 -0.003 0.000 0.240 125 R C 1.903 178.169 176.300 -0.056 0.000 1.139 125 R CA 2.084 58.162 56.100 -0.036 0.000 0.952 125 R CB -0.374 29.911 30.300 -0.024 0.000 0.854 125 R HN 0.436 nan 8.270 nan 0.000 0.436 126 D N 0.223 120.575 120.400 -0.079 0.000 2.144 126 D HA -0.147 4.491 4.640 -0.003 0.000 0.199 126 D C 1.839 177.931 176.300 -0.348 0.000 0.984 126 D CA 1.062 54.980 54.000 -0.136 0.000 0.834 126 D CB -0.132 40.686 40.800 0.030 0.000 0.955 126 D HN 0.314 nan 8.370 nan 0.000 0.465 127 E N 0.813 120.887 120.200 -0.211 0.000 2.072 127 E HA -0.137 4.212 4.350 -0.003 0.000 0.191 127 E C 2.021 178.596 176.600 -0.042 0.000 0.985 127 E CA 0.522 56.834 56.400 -0.146 0.000 0.801 127 E CB -0.242 29.471 29.700 0.022 0.000 0.750 127 E HN 0.483 nan 8.360 nan 0.000 0.452 128 E N 0.271 120.460 120.200 -0.019 0.000 2.118 128 E HA -0.136 4.213 4.350 -0.003 0.000 0.195 128 E C 2.095 178.732 176.600 0.062 0.000 0.992 128 E CA 0.925 57.345 56.400 0.034 0.000 0.804 128 E CB -0.249 29.465 29.700 0.024 0.000 0.741 128 E HN 0.311 nan 8.360 nan 0.000 0.458 129 G N 0.206 109.017 108.800 0.019 0.000 2.446 129 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.217 129 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.217 129 G C 1.047 176.084 174.900 0.229 0.000 1.168 129 G CA 1.328 46.480 45.100 0.086 0.000 0.771 129 G HN 0.391 nan 8.290 nan 0.000 0.551 130 H N 0.093 119.277 119.070 0.190 0.000 2.353 130 H HA 0.003 4.557 4.556 -0.003 0.000 0.300 130 H C 2.670 178.189 175.328 0.318 0.000 1.090 130 H CA 0.817 57.022 56.048 0.261 0.000 1.327 130 H CB -0.023 29.896 29.762 0.261 0.000 1.383 130 H HN 0.306 nan 8.280 nan 0.000 0.508 131 I N 0.741 121.521 120.570 0.349 0.000 2.163 131 I HA -0.299 3.870 4.170 -0.003 0.000 0.243 131 I C 2.445 178.690 176.117 0.213 0.000 1.085 131 I CA 1.380 62.830 61.300 0.249 0.000 1.347 131 I CB -0.213 37.887 38.000 0.166 0.000 1.044 131 I HN 0.287 nan 8.210 nan 0.000 0.408 132 D N 0.044 120.564 120.400 0.200 0.000 2.116 132 D HA -0.278 4.361 4.640 -0.003 0.000 0.193 132 D C 1.895 178.312 176.300 0.195 0.000 0.998 132 D CA 1.464 55.563 54.000 0.165 0.000 0.836 132 D CB -0.259 40.635 40.800 0.157 0.000 0.951 132 D HN 0.429 nan 8.370 nan 0.000 0.449 133 W N 0.436 121.805 121.300 0.114 0.000 2.355 133 W HA -0.161 4.499 4.660 -0.001 0.000 0.309 133 W C 2.060 178.644 176.519 0.109 0.000 1.206 133 W CA 0.825 58.235 57.345 0.109 0.000 1.284 133 W CB -0.530 29.005 29.460 0.125 0.000 1.145 133 W HN -0.020 nan 8.180 nan 0.000 0.502 134 L N 1.145 122.482 121.223 0.190 0.000 2.012 134 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 134 L C 2.313 179.107 176.870 -0.127 0.000 1.073 134 L CA 2.168 56.998 54.840 -0.016 0.000 0.748 134 L CB -1.717 40.474 42.059 0.220 0.000 0.891 134 L HN 0.171 nan 8.230 nan 0.000 0.431 135 E N -1.306 118.876 120.200 -0.031 0.000 2.058 135 E HA -0.206 4.143 4.350 -0.003 0.000 0.194 135 E C 1.959 178.493 176.600 -0.111 0.000 0.997 135 E CA 1.840 58.211 56.400 -0.048 0.000 0.801 135 E CB -0.146 29.555 29.700 0.001 0.000 0.746 135 E HN 0.497 nan 8.360 nan 0.000 0.450 136 T N 1.407 115.881 114.554 -0.134 0.000 2.684 136 T HA -0.160 4.188 4.350 -0.003 0.000 0.267 136 T C 1.610 176.173 174.700 -0.229 0.000 1.036 136 T CA 1.155 63.162 62.100 -0.154 0.000 1.148 136 T CB -0.183 68.607 68.868 -0.129 0.000 0.863 136 T HN 0.108 nan 8.240 nan 0.000 0.436 137 E N 1.199 121.153 120.200 -0.409 0.000 2.058 137 E HA -0.053 4.296 4.350 -0.003 0.000 0.194 137 E C 2.346 178.733 176.600 -0.355 0.000 0.997 137 E CA 0.854 57.017 56.400 -0.396 0.000 0.801 137 E CB -0.562 28.742 29.700 -0.660 0.000 0.746 137 E HN 0.467 nan 8.360 nan 0.000 0.450 138 L N 1.147 122.190 121.223 -0.299 0.000 2.083 138 L HA -0.192 4.147 4.340 -0.003 0.000 0.209 138 L C 2.009 178.754 176.870 -0.208 0.000 1.083 138 L CA 1.054 55.741 54.840 -0.255 0.000 0.752 138 L CB -0.319 41.644 42.059 -0.159 0.000 0.899 138 L HN -0.003 nan 8.230 nan 0.000 0.433 139 D N 0.030 120.337 120.400 -0.155 0.000 2.144 139 D HA -0.119 4.520 4.640 -0.003 0.000 0.200 139 D C 2.413 178.649 176.300 -0.107 0.000 0.978 139 D CA 0.987 54.922 54.000 -0.109 0.000 0.833 139 D CB -0.112 40.644 40.800 -0.073 0.000 0.961 139 D HN 0.250 nan 8.370 nan 0.000 0.470 140 L N 0.611 121.767 121.223 -0.111 0.000 2.042 140 L HA -0.168 4.171 4.340 -0.003 0.000 0.210 140 L C 2.511 179.332 176.870 -0.082 0.000 1.076 140 L CA 0.787 55.600 54.840 -0.045 0.000 0.749 140 L CB -0.337 41.756 42.059 0.057 0.000 0.893 140 L HN 0.027 nan 8.230 nan 0.000 0.432 141 I N -0.779 119.614 120.570 -0.296 0.000 2.208 141 I HA -0.311 3.857 4.170 -0.003 0.000 0.245 141 I C 2.705 178.728 176.117 -0.157 0.000 1.097 141 I CA 1.144 62.229 61.300 -0.358 0.000 1.363 141 I CB -0.336 37.326 38.000 -0.563 0.000 1.051 141 I HN 0.386 nan 8.210 nan 0.000 0.413 142 Q N 0.882 120.604 119.800 -0.131 0.000 2.079 142 Q HA -0.150 4.189 4.340 -0.003 0.000 0.200 142 Q C 2.172 178.143 176.000 -0.049 0.000 0.974 142 Q CA 1.409 57.164 55.803 -0.079 0.000 0.840 142 Q CB -0.287 28.409 28.738 -0.070 0.000 0.898 142 Q HN 0.544 nan 8.270 nan 0.000 0.430 143 K N 0.508 120.883 120.400 -0.042 0.000 2.062 143 K HA 0.006 4.324 4.320 -0.003 0.000 0.205 143 K C 2.122 178.718 176.600 -0.007 0.000 1.051 143 K CA 1.322 57.596 56.287 -0.021 0.000 0.941 143 K CB -0.061 32.428 32.500 -0.017 0.000 0.719 143 K HN 0.293 nan 8.250 nan 0.000 0.440 144 M N -1.192 118.412 119.600 0.006 0.000 2.465 144 M HA 0.242 4.721 4.480 -0.003 0.000 0.249 144 M C 0.291 176.605 176.300 0.024 0.000 1.130 144 M CA 0.520 55.834 55.300 0.023 0.000 1.067 144 M CB 0.737 33.365 32.600 0.047 0.000 1.394 144 M HN 0.059 nan 8.290 nan 0.000 0.483 145 G N 1.849 110.655 108.800 0.011 0.000 2.705 145 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.686 145 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.686 145 G C -0.353 174.567 174.900 0.033 0.000 1.285 145 G CA -0.280 44.824 45.100 0.006 0.000 0.800 145 G HN 0.365 nan 8.290 nan 0.000 0.611 146 L N 0.709 121.940 121.223 0.012 0.000 2.017 146 L HA -0.044 4.295 4.340 -0.003 0.000 0.208 146 L C 2.859 179.777 176.870 0.079 0.000 1.073 146 L CA 3.144 58.007 54.840 0.037 0.000 0.745 146 L CB -0.793 41.265 42.059 -0.002 0.000 0.894 146 L HN 0.804 nan 8.230 nan 0.000 0.432 147 Q N -0.526 119.298 119.800 0.040 0.000 2.030 147 Q HA -0.245 4.093 4.340 -0.003 0.000 0.204 147 Q C 2.104 178.124 176.000 0.034 0.000 0.986 147 Q CA 2.214 58.034 55.803 0.028 0.000 0.843 147 Q CB -0.396 28.348 28.738 0.010 0.000 0.904 147 Q HN 0.695 nan 8.270 nan 0.000 0.420 148 N N -0.507 118.217 118.700 0.040 0.000 2.166 148 N HA -0.188 4.550 4.740 -0.003 0.000 0.186 148 N C 1.692 177.226 175.510 0.040 0.000 1.019 148 N CA 0.732 53.800 53.050 0.030 0.000 0.856 148 N CB -0.120 38.384 38.487 0.029 0.000 0.993 148 N HN 0.219 nan 8.380 nan 0.000 0.426 149 Y N 1.631 121.908 120.300 -0.037 0.000 2.145 149 Y HA -0.192 4.356 4.550 -0.004 0.000 0.286 149 Y C 2.008 177.881 175.900 -0.045 0.000 1.145 149 Y CA 1.190 59.262 58.100 -0.047 0.000 1.148 149 Y CB -0.298 38.127 38.460 -0.058 0.000 0.981 149 Y HN -0.037 nan 8.280 nan 0.000 0.507 150 L N 0.917 122.166 121.223 0.044 0.000 1.989 150 L HA -0.280 4.058 4.340 -0.003 0.000 0.211 150 L C 2.653 179.462 176.870 -0.101 0.000 1.071 150 L CA 2.214 57.034 54.840 -0.033 0.000 0.749 150 L CB -1.693 40.384 42.059 0.030 0.000 0.890 150 L HN 0.426 nan 8.230 nan 0.000 0.431 151 Q N -0.690 119.071 119.800 -0.065 0.000 2.152 151 Q HA -0.223 4.115 4.340 -0.003 0.000 0.206 151 Q C 1.883 177.822 176.000 -0.102 0.000 0.985 151 Q CA 1.903 57.668 55.803 -0.063 0.000 0.863 151 Q CB -0.040 28.675 28.738 -0.039 0.000 0.904 151 Q HN 0.510 nan 8.270 nan 0.000 0.422 152 A N -0.027 122.696 122.820 -0.162 0.000 2.209 152 A HA -0.082 4.237 4.320 -0.003 0.000 0.212 152 A C 1.447 178.897 177.584 -0.224 0.000 1.158 152 A CA 0.645 52.570 52.037 -0.187 0.000 0.742 152 A CB 0.071 18.940 19.000 -0.219 0.000 0.790 152 A HN 0.383 nan 8.150 nan 0.000 0.472 153 Q N -0.925 118.725 119.800 -0.250 0.000 2.282 153 Q HA 0.298 4.636 4.340 -0.003 0.000 0.206 153 Q C 1.509 177.447 176.000 -0.103 0.000 0.878 153 Q CA 0.055 55.732 55.803 -0.210 0.000 0.944 153 Q CB -0.079 28.495 28.738 -0.273 0.000 1.100 153 Q HN 0.726 nan 8.270 nan 0.000 0.509 154 I N 1.321 121.845 120.570 -0.078 0.000 2.202 154 I HA -0.212 3.957 4.170 -0.003 0.000 0.242 154 I C 0.812 176.911 176.117 -0.030 0.000 1.091 154 I CA 1.117 62.395 61.300 -0.036 0.000 1.368 154 I CB 0.203 38.186 38.000 -0.029 0.000 1.058 154 I HN 0.126 nan 8.210 nan 0.000 0.410 155 R N 2.039 122.515 120.500 -0.039 0.000 2.532 155 R HA 0.356 4.694 4.340 -0.003 0.000 0.295 155 R C -0.464 175.814 176.300 -0.037 0.000 0.968 155 R CA -0.701 55.380 56.100 -0.032 0.000 0.916 155 R CB 0.718 31.001 30.300 -0.028 0.000 1.124 155 R HN 0.104 nan 8.270 nan 0.000 0.463 156 E N 1.942 122.122 120.200 -0.033 0.000 2.404 156 E HA -0.021 4.328 4.350 -0.003 0.000 0.261 156 E C -0.808 175.772 176.600 -0.034 0.000 1.074 156 E CA -0.413 55.966 56.400 -0.036 0.000 0.917 156 E CB 0.819 30.496 29.700 -0.039 0.000 0.965 156 E HN 0.606 nan 8.360 nan 0.000 0.433 157 E N 1.408 121.587 120.200 -0.034 0.000 2.194 157 E HA 0.189 4.537 4.350 -0.003 0.000 0.284 157 E C 0.182 176.762 176.600 -0.034 0.000 1.035 157 E CA -0.404 55.979 56.400 -0.029 0.000 0.836 157 E CB 0.839 30.526 29.700 -0.020 0.000 1.070 157 E HN 0.614 nan 8.360 nan 0.000 0.401 158 G N 0.000 108.783 108.800 -0.028 0.000 5.446 158 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 158 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 158 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925