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 3o7i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIALSQFNSL SKDEAAGLLA PCVALPAWGE TLVSLRPFAS RHALLQTARE DATA SEQUENCE AMANWGEDEL NAALSAHPRI GEKXXXXXXX XXXXXXXXXX XXSENERLAQ 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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 I N 1.515 122.097 120.570 0.020 0.000 2.750 2 I HA 0.963 5.133 4.170 0.000 0.000 0.308 2 I C 0.183 176.326 176.117 0.042 0.000 1.016 2 I CA -0.828 60.496 61.300 0.041 0.000 1.098 2 I CB 1.858 39.901 38.000 0.072 0.000 1.279 2 I HN 0.776 nan 8.210 nan 0.000 0.454 3 A N 3.486 126.338 122.820 0.054 0.000 2.425 3 A HA 0.223 4.543 4.320 0.000 0.000 0.242 3 A C 0.877 178.518 177.584 0.095 0.000 1.077 3 A CA -0.340 51.732 52.037 0.057 0.000 0.781 3 A CB 0.346 19.378 19.000 0.053 0.000 1.020 3 A HN 0.944 nan 8.150 nan 0.000 0.494 4 L N 2.614 123.891 121.223 0.091 0.000 2.079 4 L HA -0.184 4.156 4.340 0.000 0.000 0.210 4 L C 2.713 179.700 176.870 0.196 0.000 1.081 4 L CA 3.037 57.968 54.840 0.151 0.000 0.752 4 L CB -0.651 41.479 42.059 0.118 0.000 0.896 4 L HN 0.893 nan 8.230 nan 0.000 0.433 5 S N -1.593 114.182 115.700 0.125 0.000 2.382 5 S HA -0.255 4.215 4.470 0.000 0.000 0.228 5 S C 1.862 176.517 174.600 0.091 0.000 1.027 5 S CA 1.219 59.477 58.200 0.097 0.000 0.991 5 S CB -0.665 62.572 63.200 0.062 0.000 0.823 5 S HN 0.672 nan 8.310 nan 0.000 0.469 6 Q N 0.008 119.870 119.800 0.104 0.000 2.050 6 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 6 Q C 1.945 178.022 176.000 0.128 0.000 0.980 6 Q CA 1.650 57.511 55.803 0.096 0.000 0.840 6 Q CB -0.386 28.408 28.738 0.094 0.000 0.898 6 Q HN 0.714 nan 8.270 nan 0.000 0.424 7 F N 2.021 121.992 119.950 0.036 0.000 2.126 7 F HA -0.236 4.292 4.527 0.002 0.000 0.299 7 F C 1.779 177.614 175.800 0.058 0.000 1.096 7 F CA 1.189 59.217 58.000 0.046 0.000 1.255 7 F CB -0.015 39.016 39.000 0.051 0.000 0.997 7 F HN 0.057 nan 8.300 nan 0.000 0.479 8 N N 0.060 118.767 118.700 0.011 0.000 2.223 8 N HA -0.145 4.595 4.740 0.000 0.000 0.185 8 N C 1.789 177.222 175.510 -0.129 0.000 1.016 8 N CA 1.547 54.541 53.050 -0.093 0.000 0.863 8 N CB -0.459 38.047 38.487 0.031 0.000 0.983 8 N HN 0.232 nan 8.380 nan 0.000 0.429 9 S N 0.171 115.829 115.700 -0.069 0.000 2.558 9 S HA 0.210 4.680 4.470 0.000 0.000 0.217 9 S C 0.887 175.445 174.600 -0.070 0.000 0.975 9 S CA -0.247 57.919 58.200 -0.056 0.000 0.912 9 S CB 0.351 63.541 63.200 -0.017 0.000 0.776 9 S HN 0.178 nan 8.310 nan 0.000 0.526 10 L N 2.376 123.540 121.223 -0.100 0.000 2.473 10 L HA 0.146 4.486 4.340 0.000 0.000 0.268 10 L C 1.086 177.893 176.870 -0.104 0.000 1.215 10 L CA -0.521 54.267 54.840 -0.087 0.000 0.823 10 L CB 0.215 42.222 42.059 -0.086 0.000 1.099 10 L HN 0.226 nan 8.230 nan 0.000 0.483 11 S N 1.054 116.714 115.700 -0.066 0.000 2.589 11 S HA 0.075 4.545 4.470 0.000 0.000 0.265 11 S C 0.881 175.436 174.600 -0.077 0.000 1.342 11 S CA -0.460 57.703 58.200 -0.062 0.000 1.005 11 S CB 0.837 64.016 63.200 -0.035 0.000 0.909 11 S HN 0.605 nan 8.310 nan 0.000 0.555 12 K N 0.580 120.940 120.400 -0.068 0.000 2.074 12 K HA -0.145 4.175 4.320 0.000 0.000 0.209 12 K C 1.397 177.978 176.600 -0.032 0.000 1.048 12 K CA 1.988 58.238 56.287 -0.063 0.000 0.926 12 K CB -0.282 32.191 32.500 -0.046 0.000 0.713 12 K HN 0.622 nan 8.250 nan 0.000 0.444 13 D N 0.509 120.899 120.400 -0.016 0.000 2.162 13 D HA -0.091 4.549 4.640 0.000 0.000 0.203 13 D C 1.735 178.045 176.300 0.016 0.000 0.967 13 D CA 0.905 54.907 54.000 0.005 0.000 0.840 13 D CB 0.049 40.852 40.800 0.005 0.000 0.972 13 D HN 0.283 nan 8.370 nan 0.000 0.482 14 E N 0.892 121.095 120.200 0.006 0.000 2.077 14 E HA -0.123 4.227 4.350 0.000 0.000 0.193 14 E C 2.096 178.725 176.600 0.048 0.000 0.989 14 E CA 0.969 57.382 56.400 0.022 0.000 0.800 14 E CB 0.018 29.724 29.700 0.008 0.000 0.746 14 E HN 0.151 nan 8.360 nan 0.000 0.452 15 A N 1.313 124.141 122.820 0.013 0.000 1.930 15 A HA -0.074 4.246 4.320 0.000 0.000 0.217 15 A C 2.359 180.042 177.584 0.164 0.000 1.175 15 A CA 1.554 53.625 52.037 0.056 0.000 0.627 15 A CB -0.544 18.325 19.000 -0.218 0.000 0.815 15 A HN 0.292 nan 8.150 nan 0.000 0.443 16 A N -0.417 122.458 122.820 0.092 0.000 1.902 16 A HA 0.131 4.451 4.320 0.000 0.000 0.217 16 A C 2.386 180.041 177.584 0.118 0.000 1.181 16 A CA 1.854 53.955 52.037 0.107 0.000 0.623 16 A CB -1.330 17.712 19.000 0.069 0.000 0.818 16 A HN 0.714 nan 8.150 nan 0.000 0.443 17 G N -0.371 108.486 108.800 0.094 0.000 2.422 17 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 17 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 17 G C 1.501 176.462 174.900 0.102 0.000 1.146 17 G CA 1.134 46.285 45.100 0.085 0.000 0.769 17 G HN 0.468 nan 8.290 nan 0.000 0.547 18 L N 0.082 121.383 121.223 0.130 0.000 2.093 18 L HA 0.179 4.520 4.340 0.000 0.000 0.208 18 L C 2.560 179.512 176.870 0.137 0.000 1.085 18 L CA 1.176 56.098 54.840 0.137 0.000 0.755 18 L CB -0.106 42.069 42.059 0.193 0.000 0.904 18 L HN 0.178 nan 8.230 nan 0.000 0.435 19 L N -1.179 120.151 121.223 0.178 0.000 2.341 19 L HA -0.001 4.340 4.340 0.000 0.000 0.214 19 L C 2.627 179.641 176.870 0.241 0.000 1.115 19 L CA 0.603 55.569 54.840 0.211 0.000 0.820 19 L CB -0.806 41.383 42.059 0.218 0.000 0.944 19 L HN 0.304 nan 8.230 nan 0.000 0.452 20 A N 1.263 124.189 122.820 0.177 0.000 1.917 20 A HA -0.164 4.156 4.320 0.000 0.000 0.219 20 A C -0.076 177.575 177.584 0.110 0.000 1.182 20 A CA 1.822 53.947 52.037 0.146 0.000 0.633 20 A CB -1.801 17.259 19.000 0.101 0.000 0.819 20 A HN 0.292 nan 8.150 nan 0.000 0.448 21 P HA -0.034 nan 4.420 nan 0.000 0.225 21 P C 1.225 178.551 177.300 0.044 0.000 1.148 21 P CA 0.744 63.873 63.100 0.050 0.000 0.779 21 P CB -0.320 31.403 31.700 0.038 0.000 0.780 22 C N -1.298 118.053 119.300 0.085 0.000 2.446 22 C HA 0.157 4.618 4.460 0.000 0.000 0.277 22 C C 1.310 176.273 174.990 -0.045 0.000 1.275 22 C CA 0.515 59.560 59.018 0.046 0.000 1.727 22 C CB -0.617 27.215 27.740 0.152 0.000 2.010 22 C HN 0.125 nan 8.230 nan 0.000 0.486 23 V N -0.995 118.903 119.914 -0.028 0.000 3.023 23 V HA 0.609 4.729 4.120 0.000 0.000 0.294 23 V C -1.000 175.075 176.094 -0.030 0.000 1.324 23 V CA -0.146 62.094 62.300 -0.099 0.000 0.979 23 V CB 1.692 33.345 31.823 -0.283 0.000 1.093 23 V HN 0.181 nan 8.190 nan 0.000 0.434 24 A N 6.875 129.663 122.820 -0.054 0.000 3.077 24 A HA 0.638 4.958 4.320 0.000 0.000 0.255 24 A C -0.330 177.215 177.584 -0.065 0.000 1.728 24 A CA 0.155 52.178 52.037 -0.024 0.000 1.383 24 A CB -0.921 18.076 19.000 -0.004 0.000 1.097 24 A HN 0.778 nan 8.150 nan 0.000 0.634 25 L N 0.728 121.937 121.223 -0.024 0.000 2.492 25 L HA 0.277 4.617 4.340 0.000 0.000 0.258 25 L C -2.001 174.964 176.870 0.158 0.000 1.028 25 L CA -1.550 53.284 54.840 -0.010 0.000 0.900 25 L CB 2.292 44.245 42.059 -0.175 0.000 1.191 25 L HN 0.198 nan 8.230 nan 0.000 0.459 26 P HA -0.199 nan 4.420 nan 0.000 0.217 26 P C 1.515 178.912 177.300 0.161 0.000 1.148 26 P CA 1.244 64.425 63.100 0.135 0.000 0.828 26 P CB 0.394 32.142 31.700 0.081 0.000 0.783 27 A N -1.651 121.267 122.820 0.165 0.000 1.933 27 A HA -0.184 4.137 4.320 0.000 0.000 0.218 27 A C 2.178 179.916 177.584 0.256 0.000 1.175 27 A CA 1.324 53.466 52.037 0.175 0.000 0.628 27 A CB -1.834 17.261 19.000 0.158 0.000 0.814 27 A HN 0.272 nan 8.150 nan 0.000 0.444 28 W N 0.702 122.111 121.300 0.181 0.000 2.355 28 W HA -0.040 4.620 4.660 0.001 0.000 0.309 28 W C 2.206 178.832 176.519 0.178 0.000 1.206 28 W CA 2.036 59.529 57.345 0.248 0.000 1.284 28 W CB -0.558 29.160 29.460 0.430 0.000 1.145 28 W HN 0.244 nan 8.180 nan 0.000 0.502 29 G N 0.065 109.023 108.800 0.262 0.000 2.421 29 G HA2 -0.303 3.657 3.960 0.000 0.000 0.216 29 G HA3 -0.303 3.657 3.960 0.000 0.000 0.216 29 G C 1.290 176.179 174.900 -0.018 0.000 1.171 29 G CA 1.214 46.341 45.100 0.044 0.000 0.775 29 G HN 0.414 nan 8.290 nan 0.000 0.543 30 E N -0.250 119.976 120.200 0.044 0.000 2.153 30 E HA -0.079 4.271 4.350 0.000 0.000 0.194 30 E C 2.757 179.354 176.600 -0.004 0.000 0.988 30 E CA 1.297 57.712 56.400 0.026 0.000 0.811 30 E CB -0.103 29.623 29.700 0.044 0.000 0.746 30 E HN 0.340 nan 8.360 nan 0.000 0.466 31 T N 1.305 115.846 114.554 -0.022 0.000 2.708 31 T HA -0.124 4.226 4.350 0.000 0.000 0.266 31 T C 1.900 176.569 174.700 -0.053 0.000 1.037 31 T CA 0.761 62.839 62.100 -0.037 0.000 1.146 31 T CB -0.176 68.674 68.868 -0.030 0.000 0.865 31 T HN 0.100 nan 8.240 nan 0.000 0.435 32 L N 0.758 121.892 121.223 -0.149 0.000 2.046 32 L HA -0.103 4.237 4.340 0.000 0.000 0.208 32 L C 2.663 179.650 176.870 0.196 0.000 1.077 32 L CA 1.010 55.841 54.840 -0.015 0.000 0.747 32 L CB -0.591 41.291 42.059 -0.294 0.000 0.896 32 L HN 0.164 nan 8.230 nan 0.000 0.432 33 V N -0.214 119.751 119.914 0.085 0.000 2.343 33 V HA -0.284 3.837 4.120 0.000 0.000 0.247 33 V C 2.644 178.712 176.094 -0.044 0.000 1.051 33 V CA 2.047 64.358 62.300 0.018 0.000 1.036 33 V CB -0.638 31.174 31.823 -0.018 0.000 0.654 33 V HN 0.648 nan 8.190 nan 0.000 0.451 34 S N -0.268 115.411 115.700 -0.034 0.000 2.447 34 S HA -0.020 4.450 4.470 0.000 0.000 0.233 34 S C 1.644 176.182 174.600 -0.103 0.000 1.006 34 S CA 1.103 59.266 58.200 -0.062 0.000 0.957 34 S CB -0.456 62.721 63.200 -0.038 0.000 0.773 34 S HN 0.545 nan 8.310 nan 0.000 0.507 35 L N 0.648 121.809 121.223 -0.103 0.000 2.611 35 L HA 0.289 4.629 4.340 0.000 0.000 0.229 35 L C 1.023 177.485 176.870 -0.680 0.000 1.137 35 L CA -0.294 54.405 54.840 -0.235 0.000 0.901 35 L CB -0.072 41.952 42.059 -0.059 0.000 1.098 35 L HN 0.106 nan 8.230 nan 0.000 0.456 36 R N 1.340 121.515 120.500 -0.541 0.000 2.738 36 R HA 0.174 4.514 4.340 0.000 0.000 0.268 36 R C -2.019 174.034 176.300 -0.411 0.000 1.062 36 R CA -1.328 54.411 56.100 -0.601 0.000 1.158 36 R CB -0.200 29.922 30.300 -0.296 0.000 1.046 36 R HN -0.080 nan 8.270 nan 0.000 0.493 37 P HA 0.186 nan 4.420 nan 0.000 0.281 37 P C -1.076 176.001 177.300 -0.371 0.000 1.249 37 P CA -0.227 62.713 63.100 -0.268 0.000 0.810 37 P CB 0.584 32.215 31.700 -0.115 0.000 1.008 38 F N 0.205 120.186 119.950 0.052 0.000 2.420 38 F HA 0.460 4.988 4.527 0.002 0.000 0.342 38 F C 1.511 177.339 175.800 0.047 0.000 1.113 38 F CA -0.534 57.498 58.000 0.054 0.000 1.059 38 F CB 1.271 40.320 39.000 0.081 0.000 1.128 38 F HN 0.375 nan 8.300 nan 0.000 0.475 39 A N 1.789 124.727 122.820 0.198 0.000 2.072 39 A HA 0.236 4.556 4.320 0.000 0.000 0.216 39 A C 0.593 178.252 177.584 0.126 0.000 1.156 39 A CA 0.937 53.048 52.037 0.123 0.000 0.701 39 A CB -0.303 18.746 19.000 0.081 0.000 0.816 39 A HN 0.649 nan 8.150 nan 0.000 0.458 40 S N -2.510 113.283 115.700 0.154 0.000 2.570 40 S HA 0.494 4.965 4.470 0.000 0.000 0.270 40 S C 0.264 174.919 174.600 0.091 0.000 1.149 40 S CA -0.174 58.097 58.200 0.118 0.000 0.837 40 S CB 1.353 64.625 63.200 0.119 0.000 1.124 40 S HN 0.328 nan 8.310 nan 0.000 0.465 41 R N 0.416 120.948 120.500 0.054 0.000 2.091 41 R HA -0.190 4.150 4.340 0.000 0.000 0.238 41 R C 2.093 178.383 176.300 -0.018 0.000 1.136 41 R CA 2.338 58.431 56.100 -0.011 0.000 0.959 41 R CB -0.939 29.356 30.300 -0.009 0.000 0.856 41 R HN 0.930 nan 8.270 nan 0.000 0.437 42 H N 0.067 119.116 119.070 -0.035 0.000 2.319 42 H HA -0.083 4.473 4.556 -0.000 0.000 0.297 42 H C 1.738 177.046 175.328 -0.032 0.000 1.097 42 H CA 2.373 58.402 56.048 -0.032 0.000 1.285 42 H CB -0.268 29.488 29.762 -0.011 0.000 1.368 42 H HN 0.374 nan 8.280 nan 0.000 0.495 43 A N 0.566 123.333 122.820 -0.087 0.000 1.902 43 A HA -0.095 4.225 4.320 0.000 0.000 0.217 43 A C 2.450 179.950 177.584 -0.140 0.000 1.181 43 A CA 1.492 53.480 52.037 -0.083 0.000 0.623 43 A CB -0.962 18.112 19.000 0.124 0.000 0.818 43 A HN 0.517 nan 8.150 nan 0.000 0.443 44 L N -0.114 120.941 121.223 -0.280 0.000 2.012 44 L HA -0.135 4.205 4.340 0.000 0.000 0.210 44 L C 2.237 178.812 176.870 -0.492 0.000 1.073 44 L CA 1.882 56.258 54.840 -0.774 0.000 0.748 44 L CB -0.508 41.060 42.059 -0.819 0.000 0.891 44 L HN 0.389 nan 8.230 nan 0.000 0.431 45 L N -0.919 120.113 121.223 -0.319 0.000 2.093 45 L HA -0.175 4.165 4.340 0.000 0.000 0.208 45 L C 2.758 179.509 176.870 -0.199 0.000 1.085 45 L CA 0.868 55.578 54.840 -0.216 0.000 0.755 45 L CB -0.773 41.198 42.059 -0.148 0.000 0.904 45 L HN 0.383 nan 8.230 nan 0.000 0.435 46 Q N -0.257 119.380 119.800 -0.273 0.000 2.084 46 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 46 Q C 2.276 178.200 176.000 -0.128 0.000 0.978 46 Q CA 2.127 57.796 55.803 -0.223 0.000 0.844 46 Q CB -0.539 28.015 28.738 -0.308 0.000 0.898 46 Q HN 0.487 nan 8.270 nan 0.000 0.426 47 T N 1.229 115.714 114.554 -0.114 0.000 2.746 47 T HA -0.107 4.244 4.350 0.000 0.000 0.267 47 T C 1.847 176.504 174.700 -0.073 0.000 1.039 47 T CA 1.356 63.431 62.100 -0.042 0.000 1.142 47 T CB -0.236 68.687 68.868 0.092 0.000 0.866 47 T HN 0.404 nan 8.240 nan 0.000 0.444 48 A N 1.870 124.621 122.820 -0.115 0.000 1.902 48 A HA -0.122 4.198 4.320 0.000 0.000 0.217 48 A C 2.397 180.045 177.584 0.106 0.000 1.181 48 A CA 1.317 53.366 52.037 0.021 0.000 0.623 48 A CB -0.465 18.585 19.000 0.084 0.000 0.818 48 A HN 0.396 nan 8.150 nan 0.000 0.443 49 R N -0.841 119.647 120.500 -0.020 0.000 2.081 49 R HA -0.157 4.184 4.340 0.000 0.000 0.235 49 R C 2.268 178.508 176.300 -0.101 0.000 1.131 49 R CA 1.567 57.619 56.100 -0.079 0.000 0.960 49 R CB -0.286 29.963 30.300 -0.085 0.000 0.856 49 R HN 0.681 nan 8.270 nan 0.000 0.436 50 E N 1.064 121.223 120.200 -0.067 0.000 2.077 50 E HA -0.148 4.202 4.350 0.000 0.000 0.193 50 E C 1.748 178.313 176.600 -0.059 0.000 0.989 50 E CA 1.592 57.957 56.400 -0.059 0.000 0.800 50 E CB -0.120 29.561 29.700 -0.033 0.000 0.746 50 E HN 0.327 nan 8.360 nan 0.000 0.452 51 A N 0.612 123.418 122.820 -0.022 0.000 2.067 51 A HA -0.081 4.239 4.320 0.000 0.000 0.219 51 A C 2.149 179.722 177.584 -0.018 0.000 1.158 51 A CA 1.654 53.715 52.037 0.038 0.000 0.661 51 A CB -0.687 18.318 19.000 0.009 0.000 0.801 51 A HN 0.568 nan 8.150 nan 0.000 0.452 52 M N -3.159 116.235 119.600 -0.343 0.000 2.337 52 M HA 0.503 4.983 4.480 0.000 0.000 0.256 52 M C 1.766 177.528 176.300 -0.897 0.000 1.075 52 M CA 0.810 55.299 55.300 -1.352 0.000 1.024 52 M CB 0.059 31.519 32.600 -1.899 0.000 1.429 52 M HN 0.105 nan 8.290 nan 0.000 0.497 53 A N 2.129 124.710 122.820 -0.398 0.000 1.940 53 A HA -0.101 4.219 4.320 0.000 0.000 0.219 53 A C 1.628 179.143 177.584 -0.116 0.000 1.176 53 A CA 1.680 53.591 52.037 -0.210 0.000 0.631 53 A CB -0.701 18.227 19.000 -0.121 0.000 0.814 53 A HN 0.685 nan 8.150 nan 0.000 0.446 54 N N -1.081 117.572 118.700 -0.077 0.000 2.268 54 N HA 0.019 4.759 4.740 0.000 0.000 0.204 54 N C -0.871 174.742 175.510 0.171 0.000 1.124 54 N CA -0.212 52.863 53.050 0.040 0.000 0.838 54 N CB 0.031 38.548 38.487 0.050 0.000 0.994 54 N HN 0.475 nan 8.380 nan 0.000 0.489 55 W N 1.916 123.221 121.300 0.010 0.000 2.295 55 W HA 0.237 4.896 4.660 -0.001 0.000 0.335 55 W C 1.186 177.694 176.519 -0.018 0.000 1.351 55 W CA -0.658 56.682 57.345 -0.008 0.000 1.273 55 W CB -0.016 29.421 29.460 -0.039 0.000 1.214 55 W HN -0.032 nan 8.180 nan 0.000 0.563 56 G N 1.110 110.020 108.800 0.183 0.000 3.107 56 G HA2 0.197 4.157 3.960 0.000 0.000 0.232 56 G HA3 0.197 4.157 3.960 0.000 0.000 0.232 56 G C 0.395 175.308 174.900 0.022 0.000 1.339 56 G CA -0.414 44.736 45.100 0.083 0.000 1.033 56 G HN 0.449 nan 8.290 nan 0.000 0.567 57 E N -0.745 119.457 120.200 0.003 0.000 2.110 57 E HA -0.155 4.195 4.350 0.000 0.000 0.193 57 E C 1.541 178.115 176.600 -0.043 0.000 0.988 57 E CA 1.466 57.852 56.400 -0.023 0.000 0.804 57 E CB 0.067 29.760 29.700 -0.013 0.000 0.745 57 E HN 0.393 nan 8.360 nan 0.000 0.458 58 D N 0.424 120.805 120.400 -0.033 0.000 2.117 58 D HA -0.158 4.482 4.640 0.000 0.000 0.197 58 D C 1.743 177.986 176.300 -0.096 0.000 0.987 58 D CA 1.083 55.056 54.000 -0.046 0.000 0.829 58 D CB -0.122 40.665 40.800 -0.022 0.000 0.961 58 D HN 0.208 nan 8.370 nan 0.000 0.460 59 E N 0.096 120.217 120.200 -0.133 0.000 2.107 59 E HA -0.071 4.280 4.350 0.000 0.000 0.191 59 E C 1.917 178.314 176.600 -0.338 0.000 0.982 59 E CA 0.080 56.304 56.400 -0.292 0.000 0.809 59 E CB -0.225 29.208 29.700 -0.446 0.000 0.756 59 E HN 0.135 nan 8.360 nan 0.000 0.459 60 L N 1.052 122.137 121.223 -0.229 0.000 2.017 60 L HA -0.181 4.159 4.340 0.000 0.000 0.208 60 L C 1.452 178.210 176.870 -0.186 0.000 1.073 60 L CA 1.719 56.433 54.840 -0.209 0.000 0.745 60 L CB -0.499 41.482 42.059 -0.130 0.000 0.894 60 L HN 0.058 nan 8.230 nan 0.000 0.432 61 N N 0.258 118.879 118.700 -0.131 0.000 2.069 61 N HA -0.169 4.571 4.740 0.000 0.000 0.191 61 N C 1.836 177.281 175.510 -0.108 0.000 1.031 61 N CA 1.747 54.738 53.050 -0.098 0.000 0.852 61 N CB -0.680 37.770 38.487 -0.061 0.000 1.018 61 N HN 0.541 nan 8.380 nan 0.000 0.423 62 A N 0.812 123.557 122.820 -0.125 0.000 1.902 62 A HA 0.061 4.382 4.320 0.000 0.000 0.217 62 A C 2.332 179.836 177.584 -0.134 0.000 1.181 62 A CA 1.948 53.917 52.037 -0.114 0.000 0.623 62 A CB -0.888 18.040 19.000 -0.119 0.000 0.818 62 A HN 0.322 nan 8.150 nan 0.000 0.443 63 A N -0.616 122.074 122.820 -0.216 0.000 1.969 63 A HA 0.066 4.386 4.320 0.000 0.000 0.218 63 A C 1.932 179.407 177.584 -0.183 0.000 1.169 63 A CA 1.388 53.289 52.037 -0.227 0.000 0.635 63 A CB -0.418 18.359 19.000 -0.372 0.000 0.810 63 A HN 0.463 nan 8.150 nan 0.000 0.445 64 L N 0.347 121.419 121.223 -0.251 0.000 2.607 64 L HA -0.001 4.339 4.340 0.000 0.000 0.228 64 L C 2.497 179.307 176.870 -0.101 0.000 1.123 64 L CA 0.702 55.310 54.840 -0.387 0.000 0.890 64 L CB -0.110 41.706 42.059 -0.405 0.000 1.103 64 L HN 0.543 nan 8.230 nan 0.000 0.468 65 S N 0.747 116.425 115.700 -0.036 0.000 2.383 65 S HA -0.181 4.289 4.470 0.000 0.000 0.229 65 S C 1.831 176.464 174.600 0.055 0.000 1.030 65 S CA 1.083 59.286 58.200 0.006 0.000 1.002 65 S CB -0.207 62.988 63.200 -0.008 0.000 0.829 65 S HN 0.360 nan 8.310 nan 0.000 0.467 66 A N 0.586 123.465 122.820 0.099 0.000 2.308 66 A HA 0.276 4.596 4.320 0.000 0.000 0.217 66 A C 0.468 178.119 177.584 0.111 0.000 1.216 66 A CA -0.501 51.588 52.037 0.086 0.000 0.864 66 A CB -0.553 18.476 19.000 0.049 0.000 0.902 66 A HN 0.688 nan 8.150 nan 0.000 0.499 67 H N 1.478 120.539 119.070 -0.014 0.000 2.975 67 H HA 0.121 4.677 4.556 -0.000 0.000 0.303 67 H C -2.187 173.145 175.328 0.007 0.000 1.023 67 H CA -1.455 54.588 56.048 -0.008 0.000 1.473 67 H CB 0.352 30.106 29.762 -0.013 0.000 1.498 67 H HN 0.197 nan 8.280 nan 0.000 0.549 68 P HA -0.015 nan 4.420 nan 0.000 0.264 68 P C 0.275 177.620 177.300 0.075 0.000 1.193 68 P CA 0.192 63.322 63.100 0.050 0.000 0.763 68 P CB 0.670 32.380 31.700 0.016 0.000 0.810 69 R N 2.375 122.916 120.500 0.068 0.000 2.549 69 R HA 0.412 4.752 4.340 0.000 0.000 0.259 69 R C 0.606 176.942 176.300 0.060 0.000 1.095 69 R CA -1.198 54.947 56.100 0.075 0.000 1.148 69 R CB 0.382 30.724 30.300 0.069 0.000 1.181 69 R HN 0.458 nan 8.270 nan 0.000 0.571 70 I N 1.163 121.772 120.570 0.064 0.000 2.826 70 I HA -0.148 4.023 4.170 0.000 0.000 0.295 70 I C 1.451 177.589 176.117 0.036 0.000 1.213 70 I CA 1.670 63.000 61.300 0.050 0.000 1.436 70 I CB 0.114 38.145 38.000 0.052 0.000 1.348 70 I HN 0.952 nan 8.210 nan 0.000 0.570 71 G N 4.209 113.026 108.800 0.029 0.000 2.179 71 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 71 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 71 G C 0.642 175.553 174.900 0.019 0.000 0.977 71 G CA 0.228 45.340 45.100 0.021 0.000 0.641 71 G HN 0.729 nan 8.290 nan 0.000 0.533 72 E N 0.008 120.221 120.200 0.022 0.000 2.489 72 E HA 0.172 4.522 4.350 0.000 0.000 0.193 72 E C 1.217 177.825 176.600 0.014 0.000 1.057 72 E CA 0.369 56.780 56.400 0.019 0.000 0.866 72 E CB 0.284 29.999 29.700 0.024 0.000 0.916 72 E HN 0.496 nan 8.360 nan 0.000 0.500 94 E N 0.935 121.133 120.200 -0.003 0.000 2.077 94 E HA -0.202 4.148 4.350 0.000 0.000 0.193 94 E C 1.720 178.318 176.600 -0.003 0.000 0.989 94 E CA 1.609 58.007 56.400 -0.003 0.000 0.800 94 E CB -0.288 29.410 29.700 -0.003 0.000 0.746 94 E HN 0.678 nan 8.360 nan 0.000 0.452 95 N N 1.030 119.729 118.700 -0.003 0.000 2.120 95 N HA -0.223 4.517 4.740 0.000 0.000 0.188 95 N C 1.841 177.349 175.510 -0.003 0.000 1.024 95 N CA 1.442 54.491 53.050 -0.002 0.000 0.852 95 N CB 0.057 38.543 38.487 -0.001 0.000 1.003 95 N HN 0.110 nan 8.380 nan 0.000 0.424 96 E N -0.016 120.183 120.200 -0.003 0.000 2.072 96 E HA -0.204 4.146 4.350 0.000 0.000 0.191 96 E C 2.162 178.759 176.600 -0.005 0.000 0.985 96 E CA 0.639 57.037 56.400 -0.004 0.000 0.801 96 E CB -0.039 29.660 29.700 -0.003 0.000 0.750 96 E HN 0.303 nan 8.360 nan 0.000 0.452 97 R N 0.089 120.586 120.500 -0.006 0.000 2.081 97 R HA -0.159 4.181 4.340 0.000 0.000 0.235 97 R C 2.481 178.776 176.300 -0.009 0.000 1.131 97 R CA 1.230 57.326 56.100 -0.007 0.000 0.960 97 R CB -0.254 30.042 30.300 -0.007 0.000 0.856 97 R HN 0.214 nan 8.270 nan 0.000 0.436 98 L N 0.150 121.368 121.223 -0.008 0.000 2.027 98 L HA -0.006 4.334 4.340 0.000 0.000 0.206 98 L C 2.163 179.027 176.870 -0.011 0.000 1.074 98 L CA 2.170 57.004 54.840 -0.010 0.000 0.745 98 L CB -0.723 41.332 42.059 -0.006 0.000 0.898 98 L HN 0.204 nan 8.230 nan 0.000 0.433 99 A N -1.032 121.783 122.820 -0.007 0.000 1.902 99 A HA -0.290 4.030 4.320 0.000 0.000 0.217 99 A C 2.338 179.916 177.584 -0.009 0.000 1.181 99 A CA 1.911 53.944 52.037 -0.007 0.000 0.623 99 A CB -0.753 18.245 19.000 -0.003 0.000 0.818 99 A HN 0.674 nan 8.150 nan 0.000 0.443 100 Q N -0.682 119.112 119.800 -0.010 0.000 2.050 100 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 100 Q C 2.222 178.212 176.000 -0.017 0.000 0.980 100 Q CA 1.541 57.337 55.803 -0.011 0.000 0.840 100 Q CB -0.331 28.401 28.738 -0.009 0.000 0.898 100 Q HN 0.607 nan 8.270 nan 0.000 0.424 101 A N 0.539 123.347 122.820 -0.020 0.000 1.933 101 A HA -0.145 4.176 4.320 0.000 0.000 0.218 101 A C 2.018 179.577 177.584 -0.043 0.000 1.175 101 A CA 1.076 53.096 52.037 -0.029 0.000 0.628 101 A CB -0.606 18.378 19.000 -0.027 0.000 0.814 101 A HN 0.438 nan 8.150 nan 0.000 0.444 102 L N -1.220 119.979 121.223 -0.040 0.000 2.056 102 L HA -0.133 4.207 4.340 0.000 0.000 0.207 102 L C 2.776 179.616 176.870 -0.050 0.000 1.078 102 L CA 1.636 56.444 54.840 -0.055 0.000 0.749 102 L CB -0.380 41.660 42.059 -0.032 0.000 0.901 102 L HN 0.458 nan 8.230 nan 0.000 0.433 103 R N 0.368 120.852 120.500 -0.027 0.000 2.066 103 R HA -0.173 4.167 4.340 0.000 0.000 0.232 103 R C 2.109 178.399 176.300 -0.016 0.000 1.131 103 R CA 1.605 57.696 56.100 -0.015 0.000 0.955 103 R CB -0.055 30.242 30.300 -0.006 0.000 0.851 103 R HN 0.382 nan 8.270 nan 0.000 0.432 104 E N -0.891 119.296 120.200 -0.021 0.000 2.072 104 E HA -0.105 4.246 4.350 0.000 0.000 0.191 104 E C 1.907 178.491 176.600 -0.026 0.000 0.985 104 E CA 1.026 57.415 56.400 -0.019 0.000 0.801 104 E CB -0.173 29.516 29.700 -0.019 0.000 0.750 104 E HN 0.586 nan 8.360 nan 0.000 0.452 105 G N 1.362 110.131 108.800 -0.052 0.000 2.418 105 G HA2 -0.345 3.615 3.960 0.000 0.000 0.217 105 G HA3 -0.345 3.615 3.960 0.000 0.000 0.217 105 G C 1.461 176.316 174.900 -0.075 0.000 1.158 105 G CA 1.099 46.150 45.100 -0.080 0.000 0.771 105 G HN 0.178 nan 8.290 nan 0.000 0.545 106 N N 1.022 119.674 118.700 -0.080 0.000 2.166 106 N HA 0.002 4.742 4.740 0.000 0.000 0.186 106 N C 2.373 177.927 175.510 0.074 0.000 1.019 106 N CA 1.628 54.665 53.050 -0.022 0.000 0.856 106 N CB -0.355 38.127 38.487 -0.009 0.000 0.993 106 N HN 0.240 nan 8.380 nan 0.000 0.426 107 A N 0.751 123.595 122.820 0.040 0.000 1.902 107 A HA -0.114 4.206 4.320 0.000 0.000 0.217 107 A C 2.218 179.830 177.584 0.047 0.000 1.181 107 A CA 1.216 53.279 52.037 0.044 0.000 0.623 107 A CB -0.487 18.525 19.000 0.019 0.000 0.818 107 A HN 0.344 nan 8.150 nan 0.000 0.443 108 R N -2.278 118.243 120.500 0.034 0.000 2.081 108 R HA -0.144 4.196 4.340 0.000 0.000 0.235 108 R C 2.166 178.492 176.300 0.044 0.000 1.131 108 R CA 1.649 57.759 56.100 0.015 0.000 0.960 108 R CB -0.562 29.737 30.300 -0.001 0.000 0.856 108 R HN 0.693 nan 8.270 nan 0.000 0.436 109 Y N 2.161 122.468 120.300 0.013 0.000 2.114 109 Y HA -0.199 4.353 4.550 0.002 0.000 0.284 109 Y C 2.095 178.103 175.900 0.181 0.000 1.143 109 Y CA 1.639 59.820 58.100 0.135 0.000 1.135 109 Y CB -0.011 38.524 38.460 0.124 0.000 0.980 109 Y HN 0.041 nan 8.280 nan 0.000 0.499 110 E N -0.262 120.130 120.200 0.319 0.000 2.110 110 E HA -0.201 4.149 4.350 0.000 0.000 0.193 110 E C 2.302 178.942 176.600 0.068 0.000 0.988 110 E CA 0.846 57.379 56.400 0.222 0.000 0.804 110 E CB -0.290 29.528 29.700 0.196 0.000 0.745 110 E HN 0.579 nan 8.360 nan 0.000 0.458 111 A N 1.560 124.391 122.820 0.018 0.000 1.930 111 A HA -0.177 4.143 4.320 0.000 0.000 0.217 111 A C 2.113 179.625 177.584 -0.120 0.000 1.175 111 A CA 1.262 53.276 52.037 -0.038 0.000 0.627 111 A CB -0.337 18.641 19.000 -0.037 0.000 0.815 111 A HN 0.055 nan 8.150 nan 0.000 0.443 112 R N -1.944 118.419 120.500 -0.228 0.000 2.062 112 R HA -0.017 4.324 4.340 0.000 0.000 0.226 112 R C 1.265 177.245 176.300 -0.533 0.000 1.125 112 R CA 1.592 57.413 56.100 -0.464 0.000 0.966 112 R CB -0.197 29.658 30.300 -0.742 0.000 0.861 112 R HN 0.471 nan 8.270 nan 0.000 0.433 113 F N -0.595 119.198 119.950 -0.261 0.000 2.717 113 F HA 0.344 4.871 4.527 0.000 0.000 0.295 113 F C 1.318 177.052 175.800 -0.110 0.000 1.117 113 F CA 0.589 58.446 58.000 -0.238 0.000 1.361 113 F CB 0.600 39.327 39.000 -0.455 0.000 1.112 113 F HN 0.301 nan 8.300 nan 0.000 0.594 114 G N 1.841 110.686 108.800 0.076 0.000 2.249 114 G HA2 -0.309 3.651 3.960 0.000 0.000 0.273 114 G HA3 -0.309 3.651 3.960 0.000 0.000 0.273 114 G C 0.149 175.114 174.900 0.108 0.000 1.036 114 G CA 0.508 45.653 45.100 0.075 0.000 0.824 114 G HN 0.602 nan 8.290 nan 0.000 0.504 115 R N -2.258 118.347 120.500 0.175 0.000 2.710 115 R HA 0.738 5.079 4.340 0.000 0.000 0.270 115 R C 0.130 176.615 176.300 0.308 0.000 1.021 115 R CA -0.633 55.579 56.100 0.186 0.000 0.889 115 R CB 1.111 31.499 30.300 0.148 0.000 1.243 115 R HN 0.952 nan 8.270 nan 0.000 0.464 116 V N -0.482 119.553 119.914 0.201 0.000 2.963 116 V HA 0.338 4.458 4.120 0.000 0.000 0.306 116 V C -0.020 176.174 176.094 0.167 0.000 1.077 116 V CA -0.559 61.860 62.300 0.198 0.000 1.124 116 V CB 0.325 32.224 31.823 0.126 0.000 0.987 116 V HN 0.649 nan 8.190 nan 0.000 0.487 117 F N 4.884 124.739 119.950 -0.158 0.000 2.471 117 F HA 0.563 5.089 4.527 -0.002 0.000 0.365 117 F C -0.242 175.385 175.800 -0.289 0.000 1.095 117 F CA -0.872 56.780 58.000 -0.579 0.000 1.174 117 F CB 0.756 39.365 39.000 -0.652 0.000 1.105 117 F HN 0.636 nan 8.300 nan 0.000 0.535 118 L N 8.789 129.547 121.223 -0.775 0.000 2.272 118 L HA 0.636 4.976 4.340 0.000 0.000 0.289 118 L C -1.251 175.148 176.870 -0.784 0.000 1.032 118 L CA -0.305 54.186 54.840 -0.582 0.000 0.810 118 L CB 0.974 42.818 42.059 -0.359 0.000 1.205 118 L HN 0.696 nan 8.230 nan 0.000 0.422 119 I N 4.136 124.368 120.570 -0.563 0.000 2.752 119 I HA 0.403 4.574 4.170 0.000 0.000 0.295 119 I C -0.845 175.155 176.117 -0.196 0.000 1.219 119 I CA -0.854 60.196 61.300 -0.417 0.000 1.030 119 I CB 1.495 39.229 38.000 -0.443 0.000 1.259 119 I HN 0.586 nan 8.210 nan 0.000 0.423 120 R N 5.601 126.020 120.500 -0.134 0.000 2.345 120 R HA 0.316 4.656 4.340 0.000 0.000 0.331 120 R C 0.144 176.412 176.300 -0.052 0.000 1.067 120 R CA 0.735 56.788 56.100 -0.078 0.000 0.962 120 R CB 1.103 31.366 30.300 -0.061 0.000 0.987 120 R HN 0.863 nan 8.270 nan 0.000 0.451 121 A N 5.364 128.161 122.820 -0.039 0.000 1.943 121 A HA 0.016 4.337 4.320 0.000 0.000 0.213 121 A C 0.931 178.509 177.584 -0.011 0.000 1.181 121 A CA 0.354 52.380 52.037 -0.017 0.000 0.653 121 A CB -0.017 18.978 19.000 -0.009 0.000 0.833 121 A HN 0.578 nan 8.150 nan 0.000 0.451 122 K N 0.590 120.981 120.400 -0.015 0.000 2.436 122 K HA 0.228 4.548 4.320 0.000 0.000 0.282 122 K C 0.959 177.553 176.600 -0.010 0.000 1.044 122 K CA 1.020 57.300 56.287 -0.011 0.000 1.028 122 K CB -0.078 32.414 32.500 -0.013 0.000 0.919 122 K HN 0.827 nan 8.250 nan 0.000 0.474 123 G N 4.124 112.921 108.800 -0.006 0.000 2.213 123 G HA2 -0.190 3.770 3.960 0.000 0.000 0.236 123 G HA3 -0.190 3.770 3.960 0.000 0.000 0.236 123 G C -0.144 174.756 174.900 -0.001 0.000 0.991 123 G CA -0.257 44.840 45.100 -0.004 0.000 0.629 123 G HN 0.560 nan 8.290 nan 0.000 0.517 124 R N 1.197 121.698 120.500 0.001 0.000 2.460 124 R HA 0.650 4.991 4.340 0.000 0.000 0.303 124 R C 0.695 177.000 176.300 0.008 0.000 0.968 124 R CA 0.171 56.275 56.100 0.006 0.000 0.889 124 R CB 1.425 31.731 30.300 0.010 0.000 1.123 124 R HN 0.612 nan 8.270 nan 0.000 0.455 125 S N 0.209 115.914 115.700 0.009 0.000 2.624 125 S HA 0.205 4.675 4.470 0.000 0.000 0.263 125 S C 1.501 176.109 174.600 0.013 0.000 1.287 125 S CA -0.129 58.076 58.200 0.009 0.000 0.990 125 S CB 1.117 64.321 63.200 0.006 0.000 0.950 125 S HN 0.670 nan 8.310 nan 0.000 0.561 126 G N 0.232 109.038 108.800 0.010 0.000 2.440 126 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 126 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 126 G C 1.202 176.107 174.900 0.008 0.000 1.154 126 G CA 0.832 45.938 45.100 0.011 0.000 0.767 126 G HN 0.852 nan 8.290 nan 0.000 0.552 127 E N 0.325 120.528 120.200 0.005 0.000 2.085 127 E HA -0.139 4.212 4.350 0.000 0.000 0.194 127 E C 2.457 179.061 176.600 0.006 0.000 0.994 127 E CA 1.144 57.545 56.400 0.003 0.000 0.801 127 E CB -0.118 29.583 29.700 0.002 0.000 0.743 127 E HN 0.591 nan 8.360 nan 0.000 0.453 128 E N 0.434 120.641 120.200 0.012 0.000 2.106 128 E HA -0.144 4.206 4.350 0.000 0.000 0.192 128 E C 2.139 178.758 176.600 0.031 0.000 0.984 128 E CA 0.649 57.060 56.400 0.018 0.000 0.806 128 E CB -0.031 29.679 29.700 0.016 0.000 0.750 128 E HN 0.265 nan 8.360 nan 0.000 0.458 129 I N 0.736 121.329 120.570 0.039 0.000 2.226 129 I HA -0.247 3.923 4.170 0.000 0.000 0.245 129 I C 2.407 178.554 176.117 0.049 0.000 1.100 129 I CA 0.506 61.852 61.300 0.076 0.000 1.374 129 I CB -0.105 37.946 38.000 0.085 0.000 1.057 129 I HN 0.140 nan 8.210 nan 0.000 0.413 130 L N 0.558 121.784 121.223 0.005 0.000 2.046 130 L HA -0.242 4.099 4.340 0.000 0.000 0.208 130 L C 2.510 179.361 176.870 -0.032 0.000 1.077 130 L CA 1.849 56.668 54.840 -0.035 0.000 0.747 130 L CB -0.670 41.371 42.059 -0.030 0.000 0.896 130 L HN 0.229 nan 8.230 nan 0.000 0.432 131 Q N -0.711 119.085 119.800 -0.007 0.000 2.045 131 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 131 Q C 2.239 178.241 176.000 0.003 0.000 0.991 131 Q CA 2.004 57.805 55.803 -0.003 0.000 0.851 131 Q CB -0.406 28.336 28.738 0.007 0.000 0.911 131 Q HN 0.716 nan 8.270 nan 0.000 0.418 132 A N 0.703 123.545 122.820 0.036 0.000 1.877 132 A HA -0.183 4.137 4.320 0.000 0.000 0.216 132 A C 2.032 179.665 177.584 0.082 0.000 1.186 132 A CA 1.255 53.339 52.037 0.079 0.000 0.620 132 A CB -0.681 18.403 19.000 0.140 0.000 0.822 132 A HN 0.361 nan 8.150 nan 0.000 0.443 133 L N -0.071 121.152 121.223 -0.000 0.000 2.012 133 L HA -0.130 4.210 4.340 0.000 0.000 0.210 133 L C 2.437 179.214 176.870 -0.155 0.000 1.073 133 L CA 2.909 57.566 54.840 -0.305 0.000 0.748 133 L CB -1.169 40.518 42.059 -0.621 0.000 0.891 133 L HN 0.377 nan 8.230 nan 0.000 0.431 134 T N -0.308 114.187 114.554 -0.099 0.000 2.746 134 T HA -0.221 4.130 4.350 0.000 0.000 0.267 134 T C 1.993 176.665 174.700 -0.046 0.000 1.039 134 T CA 1.702 63.766 62.100 -0.060 0.000 1.142 134 T CB -0.288 68.552 68.868 -0.045 0.000 0.866 134 T HN 0.381 nan 8.240 nan 0.000 0.444 135 R N 0.910 121.376 120.500 -0.057 0.000 2.066 135 R HA 0.022 4.362 4.340 0.000 0.000 0.232 135 R C 2.486 178.647 176.300 -0.231 0.000 1.131 135 R CA 1.163 57.206 56.100 -0.097 0.000 0.955 135 R CB -0.059 30.196 30.300 -0.075 0.000 0.851 135 R HN 0.273 nan 8.270 nan 0.000 0.432 136 R N 0.198 120.565 120.500 -0.221 0.000 2.189 136 R HA -0.023 4.317 4.340 0.000 0.000 0.223 136 R C 2.215 178.551 176.300 0.060 0.000 1.092 136 R CA 0.828 56.730 56.100 -0.330 0.000 0.989 136 R CB -0.162 30.199 30.300 0.102 0.000 0.876 136 R HN 0.262 nan 8.270 nan 0.000 0.457 137 L N 0.894 122.194 121.223 0.127 0.000 2.362 137 L HA -0.150 4.190 4.340 0.000 0.000 0.219 137 L C 1.696 178.636 176.870 0.116 0.000 1.134 137 L CA 0.926 55.881 54.840 0.193 0.000 0.807 137 L CB -0.055 42.065 42.059 0.101 0.000 0.927 137 L HN 0.203 nan 8.230 nan 0.000 0.447 138 Q N -1.645 118.187 119.800 0.053 0.000 2.360 138 Q HA 0.098 4.438 4.340 0.000 0.000 0.202 138 Q C 0.128 176.221 176.000 0.155 0.000 0.915 138 Q CA 0.120 55.961 55.803 0.063 0.000 0.943 138 Q CB -0.029 28.724 28.738 0.025 0.000 1.064 138 Q HN 0.567 nan 8.270 nan 0.000 0.511 139 H N 1.664 120.833 119.070 0.166 0.000 2.771 139 H HA 0.066 4.622 4.556 0.000 0.000 0.364 139 H C 0.690 176.120 175.328 0.171 0.000 1.133 139 H CA 0.114 56.260 56.048 0.163 0.000 1.423 139 H CB 0.906 30.781 29.762 0.188 0.000 1.425 139 H HN 0.077 nan 8.280 nan 0.000 0.606 140 T N -0.450 114.246 114.554 0.236 0.000 2.860 140 T HA 0.208 4.559 4.350 0.000 0.000 0.299 140 T C 1.485 176.294 174.700 0.182 0.000 1.045 140 T CA -0.417 61.775 62.100 0.153 0.000 1.071 140 T CB 1.234 70.144 68.868 0.071 0.000 0.985 140 T HN 0.702 nan 8.240 nan 0.000 0.537 141 A N 1.368 124.299 122.820 0.186 0.000 1.917 141 A HA -0.133 4.187 4.320 0.000 0.000 0.219 141 A C 2.045 179.667 177.584 0.064 0.000 1.182 141 A CA 1.878 54.042 52.037 0.212 0.000 0.633 141 A CB -1.010 18.091 19.000 0.168 0.000 0.819 141 A HN 0.910 nan 8.150 nan 0.000 0.448 142 D N -0.486 119.927 120.400 0.022 0.000 2.117 142 D HA -0.111 4.529 4.640 0.000 0.000 0.198 142 D C 1.929 178.177 176.300 -0.087 0.000 0.982 142 D CA 1.383 55.369 54.000 -0.024 0.000 0.828 142 D CB -0.432 40.359 40.800 -0.016 0.000 0.967 142 D HN 0.655 nan 8.370 nan 0.000 0.464 143 E N 0.168 120.280 120.200 -0.147 0.000 2.110 143 E HA -0.199 4.151 4.350 0.000 0.000 0.193 143 E C 1.858 178.187 176.600 -0.452 0.000 0.988 143 E CA 0.910 57.096 56.400 -0.358 0.000 0.804 143 E CB 0.103 29.470 29.700 -0.555 0.000 0.745 143 E HN 0.096 nan 8.360 nan 0.000 0.458 144 E N 0.493 120.530 120.200 -0.272 0.000 2.107 144 E HA -0.114 4.236 4.350 0.000 0.000 0.191 144 E C 1.960 178.476 176.600 -0.140 0.000 0.982 144 E CA 0.646 56.975 56.400 -0.119 0.000 0.809 144 E CB -0.102 29.466 29.700 -0.219 0.000 0.756 144 E HN 0.013 nan 8.360 nan 0.000 0.459 145 V N 1.002 120.837 119.914 -0.131 0.000 2.287 145 V HA -0.305 3.815 4.120 0.000 0.000 0.248 145 V C 2.397 178.449 176.094 -0.070 0.000 1.053 145 V CA 1.975 64.220 62.300 -0.092 0.000 1.027 145 V CB -1.049 30.740 31.823 -0.056 0.000 0.646 145 V HN 0.451 nan 8.190 nan 0.000 0.447 146 A N -0.462 122.312 122.820 -0.077 0.000 1.877 146 A HA -0.290 4.031 4.320 0.000 0.000 0.216 146 A C 2.282 179.837 177.584 -0.047 0.000 1.186 146 A CA 2.149 54.152 52.037 -0.057 0.000 0.620 146 A CB -0.510 18.447 19.000 -0.072 0.000 0.822 146 A HN 0.640 nan 8.150 nan 0.000 0.443 147 E N -0.369 119.798 120.200 -0.055 0.000 2.072 147 E HA -0.018 4.332 4.350 0.000 0.000 0.190 147 E C 2.094 178.670 176.600 -0.040 0.000 0.982 147 E CA 0.914 57.307 56.400 -0.011 0.000 0.803 147 E CB -0.263 29.490 29.700 0.088 0.000 0.755 147 E HN 0.511 nan 8.360 nan 0.000 0.453 148 A N 0.934 123.716 122.820 -0.064 0.000 1.902 148 A HA -0.158 4.162 4.320 0.000 0.000 0.217 148 A C 2.173 179.705 177.584 -0.086 0.000 1.181 148 A CA 1.118 53.088 52.037 -0.112 0.000 0.623 148 A CB -0.671 18.256 19.000 -0.122 0.000 0.818 148 A HN 0.329 nan 8.150 nan 0.000 0.443 149 L N -0.859 120.339 121.223 -0.042 0.000 2.046 149 L HA -0.205 4.135 4.340 0.000 0.000 0.208 149 L C 3.118 180.010 176.870 0.037 0.000 1.077 149 L CA 1.041 55.894 54.840 0.022 0.000 0.747 149 L CB -0.494 41.598 42.059 0.054 0.000 0.896 149 L HN 0.450 nan 8.230 nan 0.000 0.432 150 A N -0.734 122.084 122.820 -0.003 0.000 1.908 150 A HA -0.237 4.083 4.320 0.000 0.000 0.218 150 A C 2.233 179.800 177.584 -0.030 0.000 1.181 150 A CA 1.417 53.445 52.037 -0.015 0.000 0.627 150 A CB -0.398 18.590 19.000 -0.020 0.000 0.818 150 A HN 0.400 nan 8.150 nan 0.000 0.445 151 Q N -0.891 118.875 119.800 -0.055 0.000 2.084 151 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 151 Q C 2.110 178.070 176.000 -0.066 0.000 0.978 151 Q CA 1.366 57.118 55.803 -0.084 0.000 0.844 151 Q CB -0.763 27.882 28.738 -0.154 0.000 0.898 151 Q HN 0.586 nan 8.270 nan 0.000 0.426 152 L N 1.118 122.313 121.223 -0.046 0.000 2.042 152 L HA -0.177 4.163 4.340 0.000 0.000 0.210 152 L C 2.369 179.288 176.870 0.082 0.000 1.076 152 L CA 1.725 56.561 54.840 -0.007 0.000 0.749 152 L CB -0.276 41.773 42.059 -0.018 0.000 0.893 152 L HN 0.058 nan 8.230 nan 0.000 0.432 153 R N -0.596 119.963 120.500 0.099 0.000 2.081 153 R HA -0.154 4.186 4.340 0.000 0.000 0.235 153 R C 2.174 178.436 176.300 -0.063 0.000 1.131 153 R CA 1.723 57.814 56.100 -0.015 0.000 0.960 153 R CB -0.397 29.845 30.300 -0.098 0.000 0.856 153 R HN 0.530 nan 8.270 nan 0.000 0.436 154 E N 0.498 120.669 120.200 -0.048 0.000 2.077 154 E HA -0.171 4.179 4.350 0.000 0.000 0.193 154 E C 2.053 178.624 176.600 -0.048 0.000 0.989 154 E CA 1.076 57.446 56.400 -0.050 0.000 0.800 154 E CB -0.078 29.595 29.700 -0.045 0.000 0.746 154 E HN 0.331 nan 8.360 nan 0.000 0.452 155 I N 0.913 121.455 120.570 -0.048 0.000 2.202 155 I HA -0.241 3.929 4.170 0.000 0.000 0.242 155 I C 2.430 178.515 176.117 -0.053 0.000 1.091 155 I CA 1.146 62.418 61.300 -0.047 0.000 1.368 155 I CB -0.375 37.597 38.000 -0.047 0.000 1.058 155 I HN 0.083 nan 8.210 nan 0.000 0.410 156 T N 0.854 115.365 114.554 -0.071 0.000 2.720 156 T HA -0.182 4.168 4.350 0.000 0.000 0.268 156 T C 1.937 176.584 174.700 -0.089 0.000 1.037 156 T CA 1.302 63.323 62.100 -0.131 0.000 1.144 156 T CB -0.138 68.584 68.868 -0.244 0.000 0.864 156 T HN 0.150 nan 8.240 nan 0.000 0.444 157 M N 0.687 120.245 119.600 -0.070 0.000 2.117 157 M HA 0.085 4.565 4.480 0.000 0.000 0.262 157 M C 2.325 178.612 176.300 -0.022 0.000 1.065 157 M CA 1.245 56.526 55.300 -0.031 0.000 1.114 157 M CB -1.381 31.192 32.600 -0.045 0.000 1.361 157 M HN 0.257 nan 8.290 nan 0.000 0.408 158 L N -0.754 120.452 121.223 -0.029 0.000 2.046 158 L HA -0.214 4.127 4.340 0.000 0.000 0.208 158 L C 2.671 179.530 176.870 -0.017 0.000 1.077 158 L CA 1.200 56.026 54.840 -0.023 0.000 0.747 158 L CB -0.519 41.525 42.059 -0.025 0.000 0.896 158 L HN 0.293 nan 8.230 nan 0.000 0.432 159 R N -0.537 119.954 120.500 -0.016 0.000 2.092 159 R HA -0.161 4.179 4.340 0.000 0.000 0.231 159 R C 2.175 178.479 176.300 0.007 0.000 1.119 159 R CA 1.059 57.156 56.100 -0.005 0.000 0.970 159 R CB -0.401 29.897 30.300 -0.004 0.000 0.864 159 R HN 0.186 nan 8.270 nan 0.000 0.440 160 L N 1.593 122.829 121.223 0.022 0.000 2.056 160 L HA -0.106 4.234 4.340 0.000 0.000 0.207 160 L C 1.686 178.534 176.870 -0.037 0.000 1.078 160 L CA 1.780 56.633 54.840 0.021 0.000 0.749 160 L CB -0.276 41.839 42.059 0.093 0.000 0.901 160 L HN 0.082 nan 8.230 nan 0.000 0.433 161 E N -0.733 119.449 120.200 -0.030 0.000 2.160 161 E HA -0.168 4.183 4.350 0.000 0.000 0.195 161 E C 1.901 178.480 176.600 -0.035 0.000 0.991 161 E CA 0.977 57.355 56.400 -0.038 0.000 0.810 161 E CB -0.379 29.305 29.700 -0.026 0.000 0.742 161 E HN 0.667 nan 8.360 nan 0.000 0.466 162 G N -0.141 108.643 108.800 -0.026 0.000 2.880 162 G HA2 0.074 4.035 3.960 0.000 0.000 0.209 162 G HA3 0.074 4.035 3.960 0.000 0.000 0.209 162 G C 1.328 176.214 174.900 -0.024 0.000 1.157 162 G CA 0.489 45.576 45.100 -0.021 0.000 0.779 162 G HN 0.279 nan 8.290 nan 0.000 0.539 163 A N -0.091 122.707 122.820 -0.037 0.000 1.997 163 A HA 0.569 4.890 4.320 0.000 0.000 0.212 163 A C 0.716 178.258 177.584 -0.070 0.000 1.178 163 A CA 0.371 52.383 52.037 -0.043 0.000 0.698 163 A CB 0.240 19.215 19.000 -0.042 0.000 0.842 163 A HN 0.256 nan 8.150 nan 0.000 0.458 164 I N -0.745 119.760 120.570 -0.109 0.000 2.499 164 I HA 0.505 4.675 4.170 0.000 0.000 0.288 164 I C 0.680 176.748 176.117 -0.082 0.000 1.048 164 I CA -0.761 60.462 61.300 -0.129 0.000 1.062 164 I CB 2.081 39.903 38.000 -0.297 0.000 1.238 164 I HN 0.177 nan 8.210 nan 0.000 0.426 165 G N 4.303 113.080 108.800 -0.038 0.000 2.574 165 G HA2 0.382 4.342 3.960 0.000 0.000 0.248 165 G HA3 0.382 4.342 3.960 0.000 0.000 0.248 165 G C -0.040 174.855 174.900 -0.008 0.000 1.422 165 G CA -0.297 44.792 45.100 -0.018 0.000 1.051 165 G HN 0.486 nan 8.290 nan 0.000 0.560 166 E N 0.000 120.204 120.200 0.007 0.000 2.725 166 E HA 0.000 4.350 4.350 0.000 0.000 0.291 166 E CA 0.000 56.412 56.400 0.020 0.000 0.976 166 E CB 0.000 29.712 29.700 0.020 0.000 0.812 166 E HN 0.000 nan 8.360 nan 0.000 0.440