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 3o7k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIALSQFNSL SKDEAAGLLA PCVALPAWGE TLVSLRPFAS RHALLQTARE DATA SEQUENCE AMANWGEDEL NAALSAXXXX XXXXXXXXXX XXXXXXXXXX XXXENERLAQ DATA SEQUENCE ALREGNARYE ARFGRVFLIR AKGRSGEEIL QALTRRLQHT ADEEVAEALA DATA SEQUENCE QLREITMLRL EGAIGE 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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 I N 1.809 122.390 120.570 0.017 0.000 2.525 2 I HA 0.957 5.127 4.170 0.001 0.000 0.301 2 I C 0.326 176.470 176.117 0.044 0.000 0.992 2 I CA -0.773 60.552 61.300 0.042 0.000 1.162 2 I CB 1.823 39.869 38.000 0.076 0.000 1.332 2 I HN 0.761 nan 8.210 nan 0.000 0.458 3 A N 4.346 127.199 122.820 0.055 0.000 2.466 3 A HA 0.159 4.480 4.320 0.001 0.000 0.238 3 A C 0.936 178.581 177.584 0.101 0.000 1.074 3 A CA -0.241 51.831 52.037 0.059 0.000 0.774 3 A CB 0.275 19.307 19.000 0.053 0.000 1.015 3 A HN 0.974 nan 8.150 nan 0.000 0.498 4 L N 2.562 123.843 121.223 0.095 0.000 2.042 4 L HA -0.184 4.157 4.340 0.001 0.000 0.210 4 L C 2.725 179.712 176.870 0.194 0.000 1.076 4 L CA 3.081 58.016 54.840 0.159 0.000 0.749 4 L CB -0.652 41.480 42.059 0.121 0.000 0.893 4 L HN 0.899 nan 8.230 nan 0.000 0.432 5 S N -1.415 114.358 115.700 0.122 0.000 2.382 5 S HA -0.269 4.202 4.470 0.001 0.000 0.228 5 S C 1.860 176.510 174.600 0.083 0.000 1.027 5 S CA 1.340 59.595 58.200 0.091 0.000 0.991 5 S CB -0.702 62.533 63.200 0.059 0.000 0.823 5 S HN 0.693 nan 8.310 nan 0.000 0.469 6 Q N 0.039 119.897 119.800 0.098 0.000 2.046 6 Q HA 0.006 4.347 4.340 0.001 0.000 0.200 6 Q C 1.971 178.039 176.000 0.114 0.000 0.975 6 Q CA 1.595 57.451 55.803 0.089 0.000 0.836 6 Q CB -0.399 28.392 28.738 0.088 0.000 0.896 6 Q HN 0.702 nan 8.270 nan 0.000 0.428 7 F N 2.064 122.034 119.950 0.033 0.000 2.126 7 F HA -0.221 4.308 4.527 0.004 0.000 0.299 7 F C 1.714 177.551 175.800 0.061 0.000 1.096 7 F CA 1.180 59.206 58.000 0.043 0.000 1.255 7 F CB -0.032 38.991 39.000 0.040 0.000 0.997 7 F HN 0.040 nan 8.300 nan 0.000 0.479 8 N N 0.067 118.749 118.700 -0.030 0.000 2.364 8 N HA -0.124 4.617 4.740 0.001 0.000 0.183 8 N C 1.603 177.023 175.510 -0.151 0.000 1.022 8 N CA 1.393 54.374 53.050 -0.114 0.000 0.883 8 N CB -0.262 38.253 38.487 0.047 0.000 0.965 8 N HN 0.259 nan 8.380 nan 0.000 0.438 9 S N -0.196 115.444 115.700 -0.100 0.000 2.524 9 S HA 0.176 4.647 4.470 0.001 0.000 0.215 9 S C 0.446 174.994 174.600 -0.087 0.000 0.986 9 S CA -0.453 57.702 58.200 -0.075 0.000 0.911 9 S CB 0.564 63.747 63.200 -0.028 0.000 0.805 9 S HN 0.063 nan 8.310 nan 0.000 0.501 10 L N 3.233 124.380 121.223 -0.127 0.000 2.467 10 L HA 0.232 4.573 4.340 0.001 0.000 0.270 10 L C 0.995 177.802 176.870 -0.105 0.000 1.205 10 L CA -0.080 54.701 54.840 -0.099 0.000 0.828 10 L CB 0.141 42.142 42.059 -0.097 0.000 1.101 10 L HN 0.238 nan 8.230 nan 0.000 0.479 11 S N 1.998 117.661 115.700 -0.062 0.000 2.573 11 S HA 0.070 4.541 4.470 0.001 0.000 0.277 11 S C 1.131 175.696 174.600 -0.059 0.000 1.346 11 S CA -0.340 57.828 58.200 -0.053 0.000 1.034 11 S CB 0.325 63.508 63.200 -0.028 0.000 0.879 11 S HN 0.577 nan 8.310 nan 0.000 0.528 12 K N 0.886 121.254 120.400 -0.053 0.000 2.089 12 K HA -0.186 4.135 4.320 0.001 0.000 0.210 12 K C 1.481 178.072 176.600 -0.015 0.000 1.048 12 K CA 2.177 58.438 56.287 -0.043 0.000 0.926 12 K CB -0.304 32.178 32.500 -0.031 0.000 0.714 12 K HN 0.653 nan 8.250 nan 0.000 0.448 13 D N 0.412 120.809 120.400 -0.005 0.000 2.103 13 D HA -0.125 4.516 4.640 0.001 0.000 0.199 13 D C 1.814 178.128 176.300 0.024 0.000 0.978 13 D CA 1.044 55.051 54.000 0.012 0.000 0.829 13 D CB -0.094 40.712 40.800 0.010 0.000 0.981 13 D HN 0.298 nan 8.370 nan 0.000 0.464 14 E N 0.795 121.005 120.200 0.017 0.000 2.110 14 E HA -0.124 4.227 4.350 0.001 0.000 0.193 14 E C 2.099 178.737 176.600 0.062 0.000 0.988 14 E CA 0.853 57.273 56.400 0.033 0.000 0.804 14 E CB 0.014 29.727 29.700 0.021 0.000 0.745 14 E HN 0.159 nan 8.360 nan 0.000 0.458 15 A N 1.517 124.360 122.820 0.037 0.000 1.873 15 A HA -0.085 4.236 4.320 0.001 0.000 0.215 15 A C 2.407 180.091 177.584 0.166 0.000 1.186 15 A CA 1.629 53.721 52.037 0.092 0.000 0.616 15 A CB -0.613 18.316 19.000 -0.118 0.000 0.823 15 A HN 0.290 nan 8.150 nan 0.000 0.442 16 A N -0.420 122.457 122.820 0.095 0.000 1.908 16 A HA 0.074 4.394 4.320 0.001 0.000 0.218 16 A C 2.419 180.069 177.584 0.110 0.000 1.181 16 A CA 2.047 54.144 52.037 0.101 0.000 0.627 16 A CB -1.436 17.604 19.000 0.066 0.000 0.818 16 A HN 0.765 nan 8.150 nan 0.000 0.445 17 G N -0.633 108.221 108.800 0.090 0.000 2.422 17 G HA2 -0.140 3.821 3.960 0.001 0.000 0.218 17 G HA3 -0.140 3.821 3.960 0.001 0.000 0.218 17 G C 1.433 176.390 174.900 0.094 0.000 1.146 17 G CA 0.916 46.064 45.100 0.080 0.000 0.769 17 G HN 0.353 nan 8.290 nan 0.000 0.547 18 L N 0.237 121.532 121.223 0.119 0.000 2.083 18 L HA 0.131 4.472 4.340 0.001 0.000 0.209 18 L C 2.722 179.663 176.870 0.120 0.000 1.083 18 L CA 1.357 56.271 54.840 0.123 0.000 0.752 18 L CB -0.612 41.554 42.059 0.179 0.000 0.899 18 L HN 0.243 nan 8.230 nan 0.000 0.433 19 L N -1.232 120.084 121.223 0.156 0.000 2.341 19 L HA -0.005 4.336 4.340 0.001 0.000 0.214 19 L C 2.649 179.652 176.870 0.223 0.000 1.115 19 L CA 0.536 55.490 54.840 0.190 0.000 0.820 19 L CB -0.574 41.598 42.059 0.189 0.000 0.944 19 L HN 0.168 nan 8.230 nan 0.000 0.452 20 A N 1.302 124.218 122.820 0.161 0.000 1.917 20 A HA -0.152 4.169 4.320 0.001 0.000 0.219 20 A C -0.114 177.529 177.584 0.099 0.000 1.182 20 A CA 1.762 53.879 52.037 0.134 0.000 0.633 20 A CB -1.742 17.313 19.000 0.092 0.000 0.819 20 A HN 0.295 nan 8.150 nan 0.000 0.448 21 P HA -0.005 nan 4.420 nan 0.000 0.230 21 P C 1.181 178.499 177.300 0.030 0.000 1.158 21 P CA 0.604 63.729 63.100 0.042 0.000 0.769 21 P CB -0.323 31.398 31.700 0.034 0.000 0.807 22 C N -1.166 118.176 119.300 0.070 0.000 2.425 22 C HA 0.143 4.604 4.460 0.001 0.000 0.277 22 C C 1.304 176.241 174.990 -0.089 0.000 1.280 22 C CA 0.548 59.582 59.018 0.026 0.000 1.744 22 C CB -0.691 27.142 27.740 0.155 0.000 1.989 22 C HN 0.134 nan 8.230 nan 0.000 0.491 23 V N -1.083 118.786 119.914 -0.075 0.000 3.036 23 V HA 0.587 4.708 4.120 0.001 0.000 0.288 23 V C -0.929 175.112 176.094 -0.088 0.000 1.407 23 V CA -0.118 62.086 62.300 -0.161 0.000 0.983 23 V CB 1.606 33.222 31.823 -0.345 0.000 1.128 23 V HN 0.165 nan 8.190 nan 0.000 0.439 24 A N 6.931 129.678 122.820 -0.121 0.000 3.074 24 A HA 0.619 4.939 4.320 0.001 0.000 0.251 24 A C -0.267 177.253 177.584 -0.107 0.000 1.695 24 A CA 0.195 52.184 52.037 -0.081 0.000 1.343 24 A CB -0.925 18.026 19.000 -0.082 0.000 1.078 24 A HN 0.788 nan 8.150 nan 0.000 0.644 25 L N 0.547 121.733 121.223 -0.063 0.000 2.490 25 L HA 0.272 4.612 4.340 0.001 0.000 0.256 25 L C -1.977 174.973 176.870 0.134 0.000 1.089 25 L CA -1.547 53.268 54.840 -0.042 0.000 0.916 25 L CB 2.238 44.167 42.059 -0.217 0.000 1.188 25 L HN 0.195 nan 8.230 nan 0.000 0.476 26 P HA -0.199 nan 4.420 nan 0.000 0.217 26 P C 1.509 178.906 177.300 0.162 0.000 1.148 26 P CA 1.219 64.395 63.100 0.128 0.000 0.828 26 P CB 0.390 32.135 31.700 0.074 0.000 0.783 27 A N -1.761 121.159 122.820 0.166 0.000 1.969 27 A HA -0.174 4.147 4.320 0.001 0.000 0.218 27 A C 2.155 179.891 177.584 0.253 0.000 1.169 27 A CA 1.210 53.353 52.037 0.176 0.000 0.635 27 A CB -1.773 17.323 19.000 0.161 0.000 0.810 27 A HN 0.274 nan 8.150 nan 0.000 0.445 28 W N 0.658 122.057 121.300 0.166 0.000 2.378 28 W HA -0.036 4.627 4.660 0.004 0.000 0.313 28 W C 2.210 178.827 176.519 0.162 0.000 1.197 28 W CA 2.090 59.568 57.345 0.222 0.000 1.304 28 W CB -0.626 29.055 29.460 0.368 0.000 1.148 28 W HN 0.229 nan 8.180 nan 0.000 0.494 29 G N -0.145 108.789 108.800 0.224 0.000 2.418 29 G HA2 -0.326 3.635 3.960 0.001 0.000 0.217 29 G HA3 -0.326 3.635 3.960 0.001 0.000 0.217 29 G C 1.344 176.229 174.900 -0.026 0.000 1.158 29 G CA 1.162 46.257 45.100 -0.009 0.000 0.771 29 G HN 0.418 nan 8.290 nan 0.000 0.545 30 E N -0.290 119.936 120.200 0.044 0.000 2.058 30 E HA -0.134 4.217 4.350 0.001 0.000 0.194 30 E C 2.725 179.325 176.600 0.000 0.000 0.997 30 E CA 1.629 58.048 56.400 0.031 0.000 0.801 30 E CB -0.086 29.645 29.700 0.053 0.000 0.746 30 E HN 0.378 nan 8.360 nan 0.000 0.450 31 T N 1.054 115.598 114.554 -0.017 0.000 2.684 31 T HA -0.158 4.193 4.350 0.001 0.000 0.267 31 T C 1.844 176.524 174.700 -0.034 0.000 1.036 31 T CA 1.073 63.155 62.100 -0.030 0.000 1.148 31 T CB -0.206 68.644 68.868 -0.029 0.000 0.863 31 T HN 0.136 nan 8.240 nan 0.000 0.436 32 L N 0.692 121.851 121.223 -0.106 0.000 2.046 32 L HA -0.087 4.254 4.340 0.001 0.000 0.208 32 L C 2.690 179.701 176.870 0.234 0.000 1.077 32 L CA 0.954 55.830 54.840 0.060 0.000 0.747 32 L CB -0.719 41.211 42.059 -0.215 0.000 0.896 32 L HN 0.164 nan 8.230 nan 0.000 0.432 33 V N -0.057 119.919 119.914 0.102 0.000 2.343 33 V HA -0.266 3.855 4.120 0.001 0.000 0.247 33 V C 2.602 178.674 176.094 -0.038 0.000 1.051 33 V CA 2.064 64.390 62.300 0.043 0.000 1.036 33 V CB -0.609 31.219 31.823 0.009 0.000 0.654 33 V HN 0.635 nan 8.190 nan 0.000 0.451 34 S N -0.712 114.966 115.700 -0.037 0.000 2.555 34 S HA 0.045 4.515 4.470 0.001 0.000 0.230 34 S C 1.487 176.010 174.600 -0.129 0.000 0.978 34 S CA 0.877 59.033 58.200 -0.072 0.000 0.934 34 S CB -0.372 62.801 63.200 -0.045 0.000 0.766 34 S HN 0.539 nan 8.310 nan 0.000 0.533 35 L N 0.530 121.647 121.223 -0.176 0.000 2.667 35 L HA 0.341 4.682 4.340 0.001 0.000 0.232 35 L C 0.791 177.180 176.870 -0.802 0.000 1.138 35 L CA -0.351 54.264 54.840 -0.375 0.000 0.921 35 L CB 0.125 42.025 42.059 -0.266 0.000 1.180 35 L HN 0.086 nan 8.230 nan 0.000 0.487 36 R N 1.455 121.614 120.500 -0.570 0.000 2.594 36 R HA 0.239 4.580 4.340 0.001 0.000 0.272 36 R C -2.082 174.021 176.300 -0.329 0.000 1.074 36 R CA -1.457 54.343 56.100 -0.500 0.000 1.105 36 R CB -0.023 30.112 30.300 -0.276 0.000 1.008 36 R HN -0.094 nan 8.270 nan 0.000 0.472 37 P HA 0.149 nan 4.420 nan 0.000 0.285 37 P C -0.960 176.216 177.300 -0.207 0.000 1.259 37 P CA -0.236 62.765 63.100 -0.165 0.000 0.794 37 P CB 0.530 32.189 31.700 -0.069 0.000 0.940 38 F N 0.997 120.975 119.950 0.047 0.000 2.399 38 F HA 0.311 4.840 4.527 0.004 0.000 0.342 38 F C 1.899 177.730 175.800 0.051 0.000 1.106 38 F CA -0.157 57.879 58.000 0.059 0.000 1.196 38 F CB 0.613 39.671 39.000 0.097 0.000 1.163 38 F HN 0.417 nan 8.300 nan 0.000 0.547 39 A N 2.095 125.042 122.820 0.211 0.000 1.972 39 A HA 0.054 4.375 4.320 0.001 0.000 0.219 39 A C 0.786 178.452 177.584 0.137 0.000 1.169 39 A CA 1.610 53.726 52.037 0.131 0.000 0.635 39 A CB -0.473 18.589 19.000 0.103 0.000 0.810 39 A HN 0.724 nan 8.150 nan 0.000 0.446 40 S N -3.618 112.188 115.700 0.176 0.000 2.611 40 S HA 0.499 4.970 4.470 0.001 0.000 0.268 40 S C 0.211 174.882 174.600 0.117 0.000 1.156 40 S CA -0.096 58.185 58.200 0.134 0.000 0.817 40 S CB 1.091 64.362 63.200 0.118 0.000 1.122 40 S HN 0.308 nan 8.310 nan 0.000 0.466 41 R N 0.049 120.590 120.500 0.068 0.000 2.096 41 R HA -0.158 4.183 4.340 0.001 0.000 0.235 41 R C 2.159 178.455 176.300 -0.006 0.000 1.127 41 R CA 1.816 57.912 56.100 -0.007 0.000 0.968 41 R CB -0.731 29.562 30.300 -0.011 0.000 0.861 41 R HN 0.864 nan 8.270 nan 0.000 0.440 42 H N 0.095 119.147 119.070 -0.029 0.000 2.319 42 H HA -0.158 4.399 4.556 0.001 0.000 0.297 42 H C 1.596 176.912 175.328 -0.019 0.000 1.097 42 H CA 2.151 58.185 56.048 -0.023 0.000 1.285 42 H CB 0.005 29.765 29.762 -0.004 0.000 1.368 42 H HN 0.382 nan 8.280 nan 0.000 0.495 43 A N 1.069 123.961 122.820 0.121 0.000 1.969 43 A HA -0.098 4.223 4.320 0.001 0.000 0.218 43 A C 2.560 180.149 177.584 0.007 0.000 1.169 43 A CA 1.217 53.319 52.037 0.110 0.000 0.635 43 A CB -0.687 18.449 19.000 0.227 0.000 0.810 43 A HN 0.445 nan 8.150 nan 0.000 0.445 44 L N -0.094 121.021 121.223 -0.180 0.000 2.017 44 L HA -0.093 4.248 4.340 0.001 0.000 0.208 44 L C 2.192 178.806 176.870 -0.428 0.000 1.073 44 L CA 1.779 56.204 54.840 -0.692 0.000 0.745 44 L CB -0.563 40.995 42.059 -0.834 0.000 0.894 44 L HN 0.377 nan 8.230 nan 0.000 0.432 45 L N -0.855 120.200 121.223 -0.280 0.000 2.046 45 L HA -0.187 4.154 4.340 0.001 0.000 0.208 45 L C 2.673 179.438 176.870 -0.175 0.000 1.077 45 L CA 1.305 56.022 54.840 -0.204 0.000 0.747 45 L CB -0.691 41.262 42.059 -0.177 0.000 0.896 45 L HN 0.378 nan 8.230 nan 0.000 0.432 46 Q N 0.115 119.789 119.800 -0.209 0.000 2.084 46 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 46 Q C 2.119 178.070 176.000 -0.081 0.000 0.978 46 Q CA 2.329 58.036 55.803 -0.160 0.000 0.844 46 Q CB -0.404 28.223 28.738 -0.186 0.000 0.898 46 Q HN 0.360 nan 8.270 nan 0.000 0.426 47 T N 0.240 114.762 114.554 -0.054 0.000 2.788 47 T HA -0.109 4.241 4.350 0.001 0.000 0.268 47 T C 1.700 176.377 174.700 -0.037 0.000 1.044 47 T CA 1.277 63.380 62.100 0.005 0.000 1.139 47 T CB -0.535 68.428 68.868 0.158 0.000 0.867 47 T HN 0.448 nan 8.240 nan 0.000 0.454 48 A N 1.889 124.660 122.820 -0.082 0.000 1.902 48 A HA -0.119 4.202 4.320 0.001 0.000 0.217 48 A C 2.393 180.063 177.584 0.144 0.000 1.181 48 A CA 1.354 53.408 52.037 0.029 0.000 0.623 48 A CB -0.469 18.577 19.000 0.078 0.000 0.818 48 A HN 0.416 nan 8.150 nan 0.000 0.443 49 R N -0.354 120.149 120.500 0.006 0.000 2.081 49 R HA -0.133 4.208 4.340 0.001 0.000 0.235 49 R C 2.098 178.343 176.300 -0.092 0.000 1.131 49 R CA 1.635 57.696 56.100 -0.066 0.000 0.960 49 R CB -0.360 29.889 30.300 -0.084 0.000 0.856 49 R HN 0.671 nan 8.270 nan 0.000 0.436 50 E N 0.463 120.629 120.200 -0.056 0.000 2.153 50 E HA -0.142 4.209 4.350 0.001 0.000 0.194 50 E C 1.876 178.446 176.600 -0.051 0.000 0.988 50 E CA 1.038 57.406 56.400 -0.053 0.000 0.811 50 E CB -0.043 29.642 29.700 -0.025 0.000 0.746 50 E HN 0.363 nan 8.360 nan 0.000 0.466 51 A N 1.389 124.204 122.820 -0.008 0.000 2.119 51 A HA -0.101 4.220 4.320 0.001 0.000 0.217 51 A C 2.062 179.646 177.584 -0.001 0.000 1.153 51 A CA 0.922 52.993 52.037 0.057 0.000 0.692 51 A CB -0.490 18.538 19.000 0.048 0.000 0.799 51 A HN 0.323 nan 8.150 nan 0.000 0.458 52 M N -2.748 116.651 119.600 -0.336 0.000 2.419 52 M HA 0.540 5.021 4.480 0.001 0.000 0.252 52 M C 1.469 177.261 176.300 -0.846 0.000 1.143 52 M CA 0.638 55.170 55.300 -1.281 0.000 0.985 52 M CB 0.133 31.528 32.600 -2.008 0.000 1.489 52 M HN 0.119 nan 8.290 nan 0.000 0.484 53 A N 1.790 124.391 122.820 -0.365 0.000 1.969 53 A HA -0.026 4.295 4.320 0.001 0.000 0.218 53 A C 1.656 179.186 177.584 -0.090 0.000 1.169 53 A CA 1.290 53.215 52.037 -0.188 0.000 0.635 53 A CB -0.427 18.511 19.000 -0.103 0.000 0.810 53 A HN 0.614 nan 8.150 nan 0.000 0.445 54 N N -1.154 117.524 118.700 -0.036 0.000 2.230 54 N HA 0.028 4.769 4.740 0.001 0.000 0.202 54 N C -0.850 174.786 175.510 0.211 0.000 1.119 54 N CA -0.246 52.850 53.050 0.078 0.000 0.851 54 N CB -0.002 38.536 38.487 0.085 0.000 0.990 54 N HN 0.460 nan 8.380 nan 0.000 0.497 55 W N 1.908 123.216 121.300 0.013 0.000 2.343 55 W HA 0.246 4.905 4.660 -0.002 0.000 0.337 55 W C 1.215 177.728 176.519 -0.009 0.000 1.320 55 W CA -0.600 56.743 57.345 -0.003 0.000 1.290 55 W CB -0.160 29.281 29.460 -0.030 0.000 1.206 55 W HN -0.043 nan 8.180 nan 0.000 0.565 56 G N 1.149 110.059 108.800 0.183 0.000 3.251 56 G HA2 0.191 4.152 3.960 0.001 0.000 0.248 56 G HA3 0.191 4.152 3.960 0.001 0.000 0.248 56 G C 0.330 175.253 174.900 0.039 0.000 1.320 56 G CA -0.431 44.725 45.100 0.094 0.000 0.982 56 G HN 0.424 nan 8.290 nan 0.000 0.575 57 E N -0.719 119.495 120.200 0.023 0.000 2.153 57 E HA -0.142 4.209 4.350 0.001 0.000 0.194 57 E C 1.574 178.162 176.600 -0.019 0.000 0.988 57 E CA 1.375 57.778 56.400 0.005 0.000 0.811 57 E CB 0.082 29.791 29.700 0.015 0.000 0.746 57 E HN 0.386 nan 8.360 nan 0.000 0.466 58 D N 0.475 120.865 120.400 -0.017 0.000 2.117 58 D HA -0.154 4.486 4.640 0.001 0.000 0.197 58 D C 1.711 177.960 176.300 -0.085 0.000 0.987 58 D CA 1.070 55.049 54.000 -0.035 0.000 0.829 58 D CB -0.141 40.650 40.800 -0.016 0.000 0.961 58 D HN 0.174 nan 8.370 nan 0.000 0.460 59 E N 0.229 120.354 120.200 -0.125 0.000 2.150 59 E HA -0.024 4.327 4.350 0.001 0.000 0.193 59 E C 2.090 178.498 176.600 -0.319 0.000 0.985 59 E CA 0.028 56.256 56.400 -0.288 0.000 0.814 59 E CB -0.132 29.287 29.700 -0.468 0.000 0.752 59 E HN 0.215 nan 8.360 nan 0.000 0.466 60 L N 0.799 121.906 121.223 -0.194 0.000 2.017 60 L HA -0.208 4.133 4.340 0.001 0.000 0.208 60 L C 1.574 178.369 176.870 -0.125 0.000 1.073 60 L CA 1.338 56.086 54.840 -0.153 0.000 0.745 60 L CB -0.205 41.812 42.059 -0.069 0.000 0.894 60 L HN 0.222 nan 8.230 nan 0.000 0.432 61 N N 0.186 118.835 118.700 -0.086 0.000 2.188 61 N HA -0.129 4.612 4.740 0.001 0.000 0.184 61 N C 1.772 177.237 175.510 -0.076 0.000 1.018 61 N CA 1.413 54.429 53.050 -0.057 0.000 0.858 61 N CB -0.265 38.204 38.487 -0.030 0.000 0.989 61 N HN 0.375 nan 8.380 nan 0.000 0.426 62 A N 1.123 123.881 122.820 -0.104 0.000 1.902 62 A HA 0.031 4.352 4.320 0.001 0.000 0.217 62 A C 2.353 179.857 177.584 -0.133 0.000 1.181 62 A CA 1.871 53.843 52.037 -0.108 0.000 0.623 62 A CB -0.763 18.165 19.000 -0.121 0.000 0.818 62 A HN 0.311 nan 8.150 nan 0.000 0.443 63 A N -1.174 121.529 122.820 -0.196 0.000 1.969 63 A HA 0.101 4.422 4.320 0.001 0.000 0.218 63 A C 1.500 178.997 177.584 -0.144 0.000 1.169 63 A CA 1.299 53.207 52.037 -0.216 0.000 0.635 63 A CB -0.301 18.500 19.000 -0.331 0.000 0.810 63 A HN 0.383 nan 8.150 nan 0.000 0.445 64 L N 0.056 121.211 121.223 -0.113 0.000 2.728 64 L HA 0.222 4.563 4.340 0.001 0.000 0.235 64 L C 1.922 178.765 176.870 -0.046 0.000 1.197 64 L CA 0.517 55.313 54.840 -0.074 0.000 0.992 64 L CB -0.463 41.563 42.059 -0.055 0.000 1.263 64 L HN 0.196 nan 8.230 nan 0.000 0.484 65 S N -0.041 115.628 115.700 -0.051 0.000 2.380 65 S HA -0.059 4.412 4.470 0.001 0.000 0.229 65 S C 1.076 175.664 174.600 -0.020 0.000 1.043 65 S CA 1.451 59.631 58.200 -0.033 0.000 1.038 65 S CB 0.067 63.246 63.200 -0.035 0.000 0.872 65 S HN 0.557 nan 8.310 nan 0.000 0.456 95 N N 0.860 119.559 118.700 -0.002 0.000 2.678 95 N HA 0.327 5.068 4.740 0.001 0.000 0.231 95 N C 0.297 175.804 175.510 -0.004 0.000 1.038 95 N CA 0.149 53.197 53.050 -0.003 0.000 0.932 95 N CB 1.057 39.541 38.487 -0.004 0.000 1.176 95 N HN 0.313 nan 8.380 nan 0.000 0.511 96 E N 2.143 122.341 120.200 -0.004 0.000 2.152 96 E HA -0.104 4.246 4.350 0.001 0.000 0.192 96 E C 1.908 178.504 176.600 -0.006 0.000 0.983 96 E CA 0.969 57.366 56.400 -0.004 0.000 0.818 96 E CB 0.064 29.762 29.700 -0.004 0.000 0.758 96 E HN 0.445 nan 8.360 nan 0.000 0.467 97 R N 0.523 121.019 120.500 -0.006 0.000 2.083 97 R HA -0.144 4.196 4.340 0.001 0.000 0.237 97 R C 2.308 178.602 176.300 -0.010 0.000 1.137 97 R CA 1.381 57.476 56.100 -0.008 0.000 0.951 97 R CB -0.892 29.403 30.300 -0.008 0.000 0.851 97 R HN 0.368 nan 8.270 nan 0.000 0.434 98 L N 0.382 121.599 121.223 -0.009 0.000 1.994 98 L HA -0.169 4.172 4.340 0.001 0.000 0.208 98 L C 2.535 179.398 176.870 -0.012 0.000 1.071 98 L CA 1.789 56.622 54.840 -0.011 0.000 0.745 98 L CB -0.655 41.399 42.059 -0.008 0.000 0.892 98 L HN 0.305 nan 8.230 nan 0.000 0.431 99 A N -0.755 122.060 122.820 -0.008 0.000 1.908 99 A HA -0.331 3.990 4.320 0.001 0.000 0.218 99 A C 2.162 179.741 177.584 -0.009 0.000 1.181 99 A CA 2.144 54.177 52.037 -0.007 0.000 0.627 99 A CB -0.684 18.314 19.000 -0.004 0.000 0.818 99 A HN 0.632 nan 8.150 nan 0.000 0.445 100 Q N -0.931 118.864 119.800 -0.009 0.000 2.119 100 Q HA -0.037 4.304 4.340 0.001 0.000 0.201 100 Q C 2.153 178.144 176.000 -0.015 0.000 0.972 100 Q CA 1.288 57.085 55.803 -0.010 0.000 0.847 100 Q CB -0.304 28.429 28.738 -0.009 0.000 0.903 100 Q HN 0.631 nan 8.270 nan 0.000 0.433 101 A N 0.395 123.203 122.820 -0.019 0.000 1.930 101 A HA -0.118 4.203 4.320 0.001 0.000 0.217 101 A C 1.964 179.523 177.584 -0.040 0.000 1.175 101 A CA 0.926 52.946 52.037 -0.028 0.000 0.627 101 A CB -0.533 18.451 19.000 -0.027 0.000 0.815 101 A HN 0.422 nan 8.150 nan 0.000 0.443 102 L N -1.127 120.074 121.223 -0.037 0.000 2.056 102 L HA -0.155 4.186 4.340 0.001 0.000 0.207 102 L C 2.866 179.712 176.870 -0.040 0.000 1.078 102 L CA 1.255 56.066 54.840 -0.049 0.000 0.749 102 L CB -0.457 41.586 42.059 -0.028 0.000 0.901 102 L HN 0.334 nan 8.230 nan 0.000 0.433 103 R N -0.115 120.373 120.500 -0.020 0.000 2.073 103 R HA -0.213 4.128 4.340 0.001 0.000 0.234 103 R C 2.262 178.557 176.300 -0.009 0.000 1.134 103 R CA 1.752 57.847 56.100 -0.008 0.000 0.952 103 R CB -0.316 29.982 30.300 -0.003 0.000 0.850 103 R HN 0.399 nan 8.270 nan 0.000 0.433 104 E N -0.173 120.018 120.200 -0.015 0.000 2.077 104 E HA -0.145 4.205 4.350 0.001 0.000 0.193 104 E C 2.014 178.604 176.600 -0.016 0.000 0.989 104 E CA 1.281 57.673 56.400 -0.013 0.000 0.800 104 E CB -0.176 29.515 29.700 -0.016 0.000 0.746 104 E HN 0.422 nan 8.360 nan 0.000 0.452 105 G N 1.119 109.894 108.800 -0.041 0.000 2.440 105 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 105 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 105 G C 1.547 176.420 174.900 -0.045 0.000 1.154 105 G CA 0.767 45.827 45.100 -0.067 0.000 0.767 105 G HN 0.222 nan 8.290 nan 0.000 0.552 106 N N 1.040 119.712 118.700 -0.048 0.000 2.120 106 N HA -0.098 4.643 4.740 0.001 0.000 0.188 106 N C 2.608 178.182 175.510 0.106 0.000 1.024 106 N CA 1.209 54.270 53.050 0.019 0.000 0.852 106 N CB -0.232 38.267 38.487 0.021 0.000 1.003 106 N HN 0.311 nan 8.380 nan 0.000 0.424 107 A N 1.719 124.576 122.820 0.062 0.000 1.902 107 A HA -0.105 4.215 4.320 0.001 0.000 0.217 107 A C 2.257 179.881 177.584 0.067 0.000 1.181 107 A CA 1.062 53.136 52.037 0.062 0.000 0.623 107 A CB -0.414 18.604 19.000 0.030 0.000 0.818 107 A HN 0.234 nan 8.150 nan 0.000 0.443 108 R N -2.321 118.211 120.500 0.054 0.000 2.096 108 R HA -0.138 4.203 4.340 0.001 0.000 0.235 108 R C 2.147 178.491 176.300 0.074 0.000 1.127 108 R CA 1.645 57.766 56.100 0.035 0.000 0.968 108 R CB -0.479 29.829 30.300 0.013 0.000 0.861 108 R HN 0.713 nan 8.270 nan 0.000 0.440 109 Y N 1.954 122.280 120.300 0.044 0.000 2.114 109 Y HA -0.207 4.348 4.550 0.007 0.000 0.284 109 Y C 1.939 177.968 175.900 0.216 0.000 1.143 109 Y CA 1.687 59.899 58.100 0.187 0.000 1.135 109 Y CB -0.082 38.472 38.460 0.156 0.000 0.980 109 Y HN 0.019 nan 8.280 nan 0.000 0.499 110 E N -0.071 120.353 120.200 0.373 0.000 2.118 110 E HA -0.243 4.108 4.350 0.001 0.000 0.195 110 E C 2.282 178.929 176.600 0.079 0.000 0.992 110 E CA 1.045 57.594 56.400 0.249 0.000 0.804 110 E CB -0.323 29.500 29.700 0.204 0.000 0.741 110 E HN 0.597 nan 8.360 nan 0.000 0.458 111 A N 1.232 124.069 122.820 0.028 0.000 1.898 111 A HA -0.171 4.150 4.320 0.001 0.000 0.216 111 A C 2.087 179.599 177.584 -0.120 0.000 1.181 111 A CA 1.535 53.552 52.037 -0.034 0.000 0.620 111 A CB -0.321 18.659 19.000 -0.033 0.000 0.819 111 A HN 0.095 nan 8.150 nan 0.000 0.442 112 R N -2.089 118.275 120.500 -0.227 0.000 2.075 112 R HA 0.038 4.379 4.340 0.001 0.000 0.226 112 R C 1.181 177.114 176.300 -0.612 0.000 1.114 112 R CA 1.548 57.360 56.100 -0.480 0.000 0.972 112 R CB -0.220 29.657 30.300 -0.704 0.000 0.869 112 R HN 0.429 nan 8.270 nan 0.000 0.437 113 F N -0.894 118.886 119.950 -0.284 0.000 2.717 113 F HA 0.400 4.929 4.527 0.002 0.000 0.297 113 F C 1.427 177.148 175.800 -0.131 0.000 1.113 113 F CA 0.509 58.342 58.000 -0.277 0.000 1.319 113 F CB 0.998 39.656 39.000 -0.570 0.000 1.097 113 F HN 0.292 nan 8.300 nan 0.000 0.595 114 G N 1.483 110.317 108.800 0.057 0.000 2.136 114 G HA2 -0.283 3.678 3.960 0.001 0.000 0.242 114 G HA3 -0.283 3.678 3.960 0.001 0.000 0.242 114 G C 0.260 175.227 174.900 0.111 0.000 0.989 114 G CA 0.301 45.441 45.100 0.067 0.000 0.682 114 G HN 0.565 nan 8.290 nan 0.000 0.522 115 R N -1.618 118.995 120.500 0.189 0.000 2.781 115 R HA 0.762 5.103 4.340 0.001 0.000 0.269 115 R C 0.241 176.749 176.300 0.347 0.000 1.025 115 R CA -0.497 55.733 56.100 0.216 0.000 0.914 115 R CB 1.191 31.602 30.300 0.184 0.000 1.236 115 R HN 0.959 nan 8.270 nan 0.000 0.465 116 V N -0.590 119.459 119.914 0.224 0.000 2.963 116 V HA 0.311 4.432 4.120 0.001 0.000 0.306 116 V C 0.035 176.204 176.094 0.125 0.000 1.077 116 V CA -0.589 61.824 62.300 0.188 0.000 1.124 116 V CB 0.254 32.121 31.823 0.073 0.000 0.987 116 V HN 0.630 nan 8.190 nan 0.000 0.487 117 F N 4.996 124.790 119.950 -0.260 0.000 2.471 117 F HA 0.566 5.087 4.527 -0.011 0.000 0.365 117 F C -0.267 175.315 175.800 -0.363 0.000 1.095 117 F CA -0.806 56.749 58.000 -0.743 0.000 1.174 117 F CB 0.813 39.317 39.000 -0.827 0.000 1.105 117 F HN 0.650 nan 8.300 nan 0.000 0.535 118 L N 8.907 129.596 121.223 -0.890 0.000 2.287 118 L HA 0.628 4.969 4.340 0.001 0.000 0.287 118 L C -1.310 175.028 176.870 -0.887 0.000 1.022 118 L CA -0.323 54.115 54.840 -0.670 0.000 0.814 118 L CB 1.011 42.861 42.059 -0.349 0.000 1.217 118 L HN 0.717 nan 8.230 nan 0.000 0.420 119 I N 4.102 124.268 120.570 -0.672 0.000 2.722 119 I HA 0.436 4.606 4.170 0.001 0.000 0.295 119 I C -0.707 175.271 176.117 -0.232 0.000 1.161 119 I CA -0.905 60.121 61.300 -0.458 0.000 1.032 119 I CB 1.529 39.280 38.000 -0.415 0.000 1.244 119 I HN 0.602 nan 8.210 nan 0.000 0.421 120 R N 5.644 126.050 120.500 -0.156 0.000 2.345 120 R HA 0.256 4.597 4.340 0.001 0.000 0.331 120 R C 0.161 176.419 176.300 -0.071 0.000 1.067 120 R CA 0.691 56.731 56.100 -0.099 0.000 0.962 120 R CB 1.028 31.282 30.300 -0.076 0.000 0.987 120 R HN 0.849 nan 8.270 nan 0.000 0.451 121 A N 4.195 126.978 122.820 -0.061 0.000 2.081 121 A HA 0.035 4.356 4.320 0.001 0.000 0.214 121 A C 1.075 178.644 177.584 -0.025 0.000 1.158 121 A CA 0.926 52.941 52.037 -0.036 0.000 0.724 121 A CB -0.141 18.840 19.000 -0.032 0.000 0.826 121 A HN 0.737 nan 8.150 nan 0.000 0.463 122 K N 0.258 120.641 120.400 -0.029 0.000 2.453 122 K HA 0.408 4.729 4.320 0.001 0.000 0.280 122 K C 1.341 177.931 176.600 -0.018 0.000 1.045 122 K CA 0.572 56.846 56.287 -0.022 0.000 1.059 122 K CB -1.252 31.233 32.500 -0.025 0.000 0.901 122 K HN 1.901 nan 8.250 nan 0.000 0.475 123 G N 1.563 110.356 108.800 -0.013 0.000 2.199 123 G HA2 -0.244 3.717 3.960 0.001 0.000 0.254 123 G HA3 -0.244 3.717 3.960 0.001 0.000 0.254 123 G C 0.443 175.340 174.900 -0.006 0.000 0.982 123 G CA 0.450 45.544 45.100 -0.009 0.000 0.632 123 G HN 0.819 nan 8.290 nan 0.000 0.529 124 R N 0.981 121.478 120.500 -0.005 0.000 2.457 124 R HA 0.577 4.917 4.340 0.001 0.000 0.284 124 R C 0.860 177.162 176.300 0.003 0.000 1.024 124 R CA 0.277 56.377 56.100 0.000 0.000 1.025 124 R CB 1.260 31.562 30.300 0.004 0.000 1.063 124 R HN 0.465 nan 8.270 nan 0.000 0.493 125 S N 0.185 115.888 115.700 0.005 0.000 2.669 125 S HA 0.235 4.706 4.470 0.001 0.000 0.270 125 S C 1.343 175.948 174.600 0.008 0.000 1.225 125 S CA -0.410 57.793 58.200 0.005 0.000 0.991 125 S CB 1.527 64.728 63.200 0.003 0.000 0.987 125 S HN 0.707 nan 8.310 nan 0.000 0.552 126 G N 0.569 109.373 108.800 0.006 0.000 2.446 126 G HA2 -0.160 3.801 3.960 0.001 0.000 0.217 126 G HA3 -0.160 3.801 3.960 0.001 0.000 0.217 126 G C 1.252 176.154 174.900 0.004 0.000 1.168 126 G CA 0.579 45.682 45.100 0.006 0.000 0.771 126 G HN 0.767 nan 8.290 nan 0.000 0.551 127 E N 0.424 120.624 120.200 0.001 0.000 2.085 127 E HA -0.148 4.203 4.350 0.001 0.000 0.194 127 E C 2.240 178.841 176.600 0.002 0.000 0.994 127 E CA 1.052 57.451 56.400 -0.001 0.000 0.801 127 E CB -0.339 29.360 29.700 -0.002 0.000 0.743 127 E HN 0.690 nan 8.360 nan 0.000 0.453 128 E N 0.671 120.875 120.200 0.008 0.000 2.058 128 E HA -0.181 4.170 4.350 0.001 0.000 0.194 128 E C 2.279 178.895 176.600 0.026 0.000 0.997 128 E CA 0.886 57.295 56.400 0.014 0.000 0.801 128 E CB -0.096 29.612 29.700 0.014 0.000 0.746 128 E HN 0.193 nan 8.360 nan 0.000 0.450 129 I N 0.701 121.291 120.570 0.035 0.000 2.163 129 I HA -0.278 3.893 4.170 0.001 0.000 0.243 129 I C 2.590 178.726 176.117 0.031 0.000 1.085 129 I CA 0.596 61.938 61.300 0.070 0.000 1.347 129 I CB -0.263 37.786 38.000 0.083 0.000 1.044 129 I HN 0.250 nan 8.210 nan 0.000 0.408 130 L N 0.694 121.911 121.223 -0.010 0.000 2.042 130 L HA -0.277 4.064 4.340 0.001 0.000 0.210 130 L C 2.469 179.308 176.870 -0.052 0.000 1.076 130 L CA 1.934 56.742 54.840 -0.053 0.000 0.749 130 L CB -0.643 41.392 42.059 -0.039 0.000 0.893 130 L HN 0.244 nan 8.230 nan 0.000 0.432 131 Q N -0.876 118.911 119.800 -0.021 0.000 2.119 131 Q HA -0.128 4.213 4.340 0.001 0.000 0.201 131 Q C 2.284 178.278 176.000 -0.010 0.000 0.972 131 Q CA 1.571 57.365 55.803 -0.016 0.000 0.847 131 Q CB -0.361 28.375 28.738 -0.004 0.000 0.903 131 Q HN 0.700 nan 8.270 nan 0.000 0.433 132 A N 0.946 123.777 122.820 0.019 0.000 1.877 132 A HA -0.175 4.146 4.320 0.001 0.000 0.216 132 A C 2.032 179.638 177.584 0.036 0.000 1.186 132 A CA 0.972 53.046 52.037 0.061 0.000 0.620 132 A CB -0.805 18.276 19.000 0.136 0.000 0.822 132 A HN 0.384 nan 8.150 nan 0.000 0.443 133 L N -0.432 120.744 121.223 -0.078 0.000 2.012 133 L HA -0.212 4.129 4.340 0.001 0.000 0.210 133 L C 2.735 179.490 176.870 -0.191 0.000 1.073 133 L CA 2.251 56.846 54.840 -0.407 0.000 0.748 133 L CB -0.625 41.042 42.059 -0.654 0.000 0.891 133 L HN 0.439 nan 8.230 nan 0.000 0.431 134 T N -1.031 113.452 114.554 -0.120 0.000 2.684 134 T HA -0.271 4.080 4.350 0.001 0.000 0.267 134 T C 1.899 176.565 174.700 -0.057 0.000 1.036 134 T CA 1.646 63.704 62.100 -0.070 0.000 1.148 134 T CB -0.271 68.566 68.868 -0.052 0.000 0.863 134 T HN 0.335 nan 8.240 nan 0.000 0.436 135 R N 0.906 121.367 120.500 -0.066 0.000 2.081 135 R HA -0.008 4.333 4.340 0.001 0.000 0.235 135 R C 2.458 178.612 176.300 -0.243 0.000 1.131 135 R CA 1.267 57.307 56.100 -0.099 0.000 0.960 135 R CB -0.055 30.206 30.300 -0.066 0.000 0.856 135 R HN 0.293 nan 8.270 nan 0.000 0.436 136 R N 0.106 120.470 120.500 -0.226 0.000 2.189 136 R HA 0.015 4.355 4.340 0.001 0.000 0.218 136 R C 2.181 178.475 176.300 -0.010 0.000 1.074 136 R CA 0.654 56.545 56.100 -0.349 0.000 0.991 136 R CB -0.109 30.217 30.300 0.043 0.000 0.883 136 R HN 0.250 nan 8.270 nan 0.000 0.457 137 L N 0.759 122.045 121.223 0.105 0.000 2.353 137 L HA -0.156 4.185 4.340 0.001 0.000 0.220 137 L C 1.656 178.623 176.870 0.161 0.000 1.133 137 L CA 0.884 55.863 54.840 0.232 0.000 0.798 137 L CB -0.060 42.063 42.059 0.105 0.000 0.922 137 L HN 0.159 nan 8.230 nan 0.000 0.445 138 Q N -1.552 118.287 119.800 0.066 0.000 2.319 138 Q HA 0.135 4.476 4.340 0.001 0.000 0.202 138 Q C 0.102 176.216 176.000 0.189 0.000 0.896 138 Q CA 0.203 56.053 55.803 0.079 0.000 0.942 138 Q CB 0.033 28.789 28.738 0.030 0.000 1.083 138 Q HN 0.561 nan 8.270 nan 0.000 0.510 139 H N 0.798 120.010 119.070 0.237 0.000 2.615 139 H HA 0.116 4.673 4.556 0.002 0.000 0.363 139 H C 0.772 176.258 175.328 0.264 0.000 1.148 139 H CA -0.028 56.150 56.048 0.216 0.000 1.401 139 H CB 0.990 30.849 29.762 0.161 0.000 1.461 139 H HN 0.052 nan 8.280 nan 0.000 0.588 140 T N -0.677 114.051 114.554 0.291 0.000 2.766 140 T HA 0.214 4.564 4.350 0.001 0.000 0.295 140 T C 1.522 176.386 174.700 0.274 0.000 1.024 140 T CA -0.381 61.842 62.100 0.206 0.000 1.018 140 T CB 1.118 70.046 68.868 0.099 0.000 1.002 140 T HN 0.701 nan 8.240 nan 0.000 0.532 141 A N 1.079 124.036 122.820 0.229 0.000 1.865 141 A HA -0.133 4.188 4.320 0.001 0.000 0.217 141 A C 2.113 179.768 177.584 0.119 0.000 1.191 141 A CA 1.883 54.065 52.037 0.242 0.000 0.623 141 A CB -1.063 18.026 19.000 0.148 0.000 0.826 141 A HN 0.945 nan 8.150 nan 0.000 0.444 142 D N -0.661 119.777 120.400 0.062 0.000 2.144 142 D HA -0.111 4.530 4.640 0.001 0.000 0.200 142 D C 1.892 178.170 176.300 -0.036 0.000 0.978 142 D CA 1.320 55.328 54.000 0.014 0.000 0.833 142 D CB -0.350 40.456 40.800 0.010 0.000 0.961 142 D HN 0.651 nan 8.370 nan 0.000 0.470 143 E N 0.442 120.598 120.200 -0.074 0.000 2.085 143 E HA -0.208 4.143 4.350 0.001 0.000 0.194 143 E C 1.909 178.338 176.600 -0.284 0.000 0.994 143 E CA 0.949 57.205 56.400 -0.241 0.000 0.801 143 E CB 0.111 29.573 29.700 -0.396 0.000 0.743 143 E HN 0.076 nan 8.360 nan 0.000 0.453 144 E N 0.452 120.566 120.200 -0.144 0.000 2.107 144 E HA -0.106 4.244 4.350 0.001 0.000 0.191 144 E C 1.968 178.515 176.600 -0.087 0.000 0.982 144 E CA 0.625 56.961 56.400 -0.108 0.000 0.809 144 E CB -0.102 29.336 29.700 -0.437 0.000 0.756 144 E HN 0.021 nan 8.360 nan 0.000 0.459 145 V N 1.127 121.006 119.914 -0.058 0.000 2.287 145 V HA -0.314 3.807 4.120 0.001 0.000 0.248 145 V C 2.416 178.498 176.094 -0.020 0.000 1.053 145 V CA 2.001 64.288 62.300 -0.022 0.000 1.027 145 V CB -1.107 30.718 31.823 0.003 0.000 0.646 145 V HN 0.446 nan 8.190 nan 0.000 0.447 146 A N -0.435 122.365 122.820 -0.035 0.000 1.883 146 A HA -0.304 4.017 4.320 0.001 0.000 0.217 146 A C 2.296 179.863 177.584 -0.027 0.000 1.186 146 A CA 2.203 54.222 52.037 -0.030 0.000 0.624 146 A CB -0.558 18.411 19.000 -0.051 0.000 0.822 146 A HN 0.642 nan 8.150 nan 0.000 0.444 147 E N -0.356 119.822 120.200 -0.037 0.000 2.072 147 E HA -0.058 4.293 4.350 0.001 0.000 0.191 147 E C 2.118 178.704 176.600 -0.025 0.000 0.985 147 E CA 0.967 57.362 56.400 -0.007 0.000 0.801 147 E CB -0.273 29.466 29.700 0.065 0.000 0.750 147 E HN 0.520 nan 8.360 nan 0.000 0.452 148 A N 0.935 123.733 122.820 -0.036 0.000 1.908 148 A HA -0.168 4.153 4.320 0.001 0.000 0.218 148 A C 2.179 179.732 177.584 -0.052 0.000 1.181 148 A CA 1.186 53.178 52.037 -0.076 0.000 0.627 148 A CB -0.668 18.298 19.000 -0.057 0.000 0.818 148 A HN 0.331 nan 8.150 nan 0.000 0.445 149 L N -0.956 120.263 121.223 -0.007 0.000 2.093 149 L HA -0.169 4.172 4.340 0.001 0.000 0.208 149 L C 3.079 179.983 176.870 0.056 0.000 1.085 149 L CA 0.953 55.826 54.840 0.054 0.000 0.755 149 L CB -0.435 41.678 42.059 0.089 0.000 0.904 149 L HN 0.444 nan 8.230 nan 0.000 0.435 150 A N -0.861 121.965 122.820 0.010 0.000 1.933 150 A HA -0.206 4.115 4.320 0.001 0.000 0.218 150 A C 2.242 179.810 177.584 -0.026 0.000 1.175 150 A CA 1.221 53.252 52.037 -0.010 0.000 0.628 150 A CB -0.309 18.680 19.000 -0.017 0.000 0.814 150 A HN 0.377 nan 8.150 nan 0.000 0.444 151 Q N -0.903 118.869 119.800 -0.046 0.000 2.079 151 Q HA -0.131 4.210 4.340 0.001 0.000 0.200 151 Q C 2.120 178.081 176.000 -0.066 0.000 0.974 151 Q CA 1.302 57.058 55.803 -0.078 0.000 0.840 151 Q CB -0.674 27.980 28.738 -0.140 0.000 0.898 151 Q HN 0.580 nan 8.270 nan 0.000 0.430 152 L N 1.278 122.476 121.223 -0.041 0.000 2.042 152 L HA -0.199 4.142 4.340 0.001 0.000 0.210 152 L C 2.356 179.265 176.870 0.065 0.000 1.076 152 L CA 1.756 56.592 54.840 -0.007 0.000 0.749 152 L CB -0.285 41.778 42.059 0.007 0.000 0.893 152 L HN 0.068 nan 8.230 nan 0.000 0.432 153 R N -0.644 119.905 120.500 0.082 0.000 2.081 153 R HA -0.152 4.189 4.340 0.001 0.000 0.235 153 R C 2.170 178.429 176.300 -0.068 0.000 1.131 153 R CA 1.646 57.732 56.100 -0.024 0.000 0.960 153 R CB -0.395 29.838 30.300 -0.111 0.000 0.856 153 R HN 0.541 nan 8.270 nan 0.000 0.436 154 E N 0.612 120.779 120.200 -0.055 0.000 2.051 154 E HA -0.186 4.165 4.350 0.001 0.000 0.192 154 E C 2.070 178.634 176.600 -0.060 0.000 0.991 154 E CA 1.167 57.532 56.400 -0.058 0.000 0.799 154 E CB -0.122 29.547 29.700 -0.053 0.000 0.748 154 E HN 0.311 nan 8.360 nan 0.000 0.449 155 I N 0.938 121.470 120.570 -0.064 0.000 2.179 155 I HA -0.273 3.898 4.170 0.001 0.000 0.242 155 I C 2.478 178.550 176.117 -0.075 0.000 1.088 155 I CA 1.244 62.502 61.300 -0.070 0.000 1.357 155 I CB -0.413 37.538 38.000 -0.083 0.000 1.051 155 I HN 0.100 nan 8.210 nan 0.000 0.409 156 T N 0.724 115.221 114.554 -0.095 0.000 2.684 156 T HA -0.175 4.176 4.350 0.001 0.000 0.267 156 T C 1.939 176.581 174.700 -0.096 0.000 1.036 156 T CA 1.301 63.307 62.100 -0.157 0.000 1.148 156 T CB -0.131 68.573 68.868 -0.274 0.000 0.863 156 T HN 0.149 nan 8.240 nan 0.000 0.436 157 M N 0.725 120.283 119.600 -0.070 0.000 2.117 157 M HA 0.078 4.558 4.480 0.001 0.000 0.262 157 M C 2.344 178.629 176.300 -0.026 0.000 1.065 157 M CA 1.244 56.528 55.300 -0.027 0.000 1.114 157 M CB -1.413 31.160 32.600 -0.044 0.000 1.361 157 M HN 0.250 nan 8.290 nan 0.000 0.408 158 L N -0.723 120.478 121.223 -0.037 0.000 2.042 158 L HA -0.246 4.095 4.340 0.001 0.000 0.210 158 L C 2.698 179.552 176.870 -0.027 0.000 1.076 158 L CA 1.335 56.156 54.840 -0.033 0.000 0.749 158 L CB -0.542 41.496 42.059 -0.036 0.000 0.893 158 L HN 0.314 nan 8.230 nan 0.000 0.432 159 R N -0.538 119.947 120.500 -0.025 0.000 2.075 159 R HA -0.172 4.168 4.340 0.001 0.000 0.232 159 R C 2.199 178.500 176.300 0.001 0.000 1.126 159 R CA 1.142 57.234 56.100 -0.013 0.000 0.963 159 R CB -0.499 29.792 30.300 -0.016 0.000 0.858 159 R HN 0.172 nan 8.270 nan 0.000 0.435 160 L N 1.756 122.994 121.223 0.025 0.000 2.012 160 L HA -0.176 4.165 4.340 0.001 0.000 0.210 160 L C 1.723 178.564 176.870 -0.048 0.000 1.073 160 L CA 1.867 56.723 54.840 0.025 0.000 0.748 160 L CB -0.331 41.795 42.059 0.111 0.000 0.891 160 L HN 0.117 nan 8.230 nan 0.000 0.431 161 E N -0.791 119.384 120.200 -0.041 0.000 2.153 161 E HA -0.155 4.196 4.350 0.001 0.000 0.194 161 E C 2.024 178.596 176.600 -0.047 0.000 0.988 161 E CA 0.928 57.296 56.400 -0.053 0.000 0.811 161 E CB -0.457 29.218 29.700 -0.041 0.000 0.746 161 E HN 0.691 nan 8.360 nan 0.000 0.466 162 G N 0.400 109.179 108.800 -0.035 0.000 2.484 162 G HA2 -0.104 3.856 3.960 0.001 0.000 0.218 162 G HA3 -0.104 3.856 3.960 0.001 0.000 0.218 162 G C 1.488 176.369 174.900 -0.032 0.000 1.130 162 G CA 0.641 45.724 45.100 -0.028 0.000 0.784 162 G HN 0.315 nan 8.290 nan 0.000 0.543 163 A N -0.190 122.603 122.820 -0.045 0.000 1.943 163 A HA 0.510 4.831 4.320 0.001 0.000 0.213 163 A C 0.882 178.416 177.584 -0.083 0.000 1.181 163 A CA 0.301 52.308 52.037 -0.050 0.000 0.653 163 A CB 0.159 19.132 19.000 -0.046 0.000 0.833 163 A HN 0.264 nan 8.150 nan 0.000 0.451 164 I N -0.376 120.112 120.570 -0.136 0.000 2.433 164 I HA 0.521 4.692 4.170 0.001 0.000 0.292 164 I C 0.741 176.794 176.117 -0.107 0.000 1.001 164 I CA -0.689 60.508 61.300 -0.171 0.000 1.119 164 I CB 1.973 39.739 38.000 -0.391 0.000 1.289 164 I HN 0.205 nan 8.210 nan 0.000 0.438 165 G N 4.474 113.241 108.800 -0.056 0.000 2.583 165 G HA2 0.420 4.381 3.960 0.001 0.000 0.280 165 G HA3 0.420 4.381 3.960 0.001 0.000 0.280 165 G C -0.205 174.687 174.900 -0.013 0.000 1.376 165 G CA -0.360 44.724 45.100 -0.027 0.000 1.043 165 G HN 0.486 nan 8.290 nan 0.000 0.538 166 E N 0.000 120.203 120.200 0.004 0.000 2.725 166 E HA 0.000 4.351 4.350 0.001 0.000 0.291 166 E CA 0.000 56.410 56.400 0.018 0.000 0.976 166 E CB 0.000 29.710 29.700 0.016 0.000 0.812 166 E HN 0.000 nan 8.360 nan 0.000 0.440