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 966c_1_A DATA FIRST_RESID 108 DATA SEQUENCE RWEQTHLTYR IENYTPDLPR ADVDHAIEKA FQLWSNVTPL TFTKVSEGQA DATA SEQUENCE DIMISFVRGD HRDNSPFDGP GGNLAHAFQP GPGIGGDAHF DEDERWTNNF DATA SEQUENCE REYNLHRVAA HELGHSLGLS HSTDIGALMY PSYTFSGDVQ LAQDDIDGIQ DATA SEQUENCE AIYGRSQ 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 108 R HA 0.000 nan 4.340 nan 0.000 0.208 108 R C 0.000 176.288 176.300 -0.019 0.000 0.893 108 R CA 0.000 56.059 56.100 -0.069 0.000 0.921 108 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 109 W N 1.029 122.518 121.300 0.315 0.000 2.365 109 W HA 0.169 nan 4.660 nan 0.000 0.316 109 W C 0.358 176.989 176.519 0.187 0.000 1.164 109 W CA -0.623 56.836 57.345 0.190 0.000 1.204 109 W CB 0.573 30.093 29.460 0.100 0.000 1.213 109 W HN 0.169 8.879 8.180 0.883 0.000 0.539 110 E N 1.669 122.079 120.200 0.350 0.000 2.007 110 E HA -0.437 nan 4.350 nan 0.000 0.194 110 E C -0.215 176.511 176.600 0.211 0.000 0.999 110 E CA 2.000 58.535 56.400 0.226 0.000 0.811 110 E CB -0.068 29.732 29.700 0.166 0.000 0.762 110 E HN 0.226 8.792 8.360 0.343 0.000 0.450 111 Q N -1.065 118.853 119.800 0.196 0.000 2.267 111 Q HA 0.027 nan 4.340 nan 0.000 0.255 111 Q C 0.221 176.241 176.000 0.034 0.000 0.923 111 Q CA -0.028 55.851 55.803 0.127 0.000 0.925 111 Q CB 0.523 29.331 28.738 0.117 0.000 1.195 111 Q HN -0.169 8.241 8.270 0.233 0.000 0.417 112 T N -2.070 112.461 114.554 -0.038 0.000 3.160 112 T HA -0.072 nan 4.350 nan 0.000 0.257 112 T C -0.347 174.076 174.700 -0.463 0.000 1.147 112 T CA 1.032 62.974 62.100 -0.263 0.000 1.064 112 T CB 0.192 68.899 68.868 -0.268 0.000 0.949 112 T HN 0.574 8.834 8.240 0.034 0.000 0.526 113 H N 1.477 120.432 119.070 -0.192 0.000 2.685 113 H HA 0.575 nan 4.556 nan 0.000 0.286 113 H C -1.139 174.062 175.328 -0.211 0.000 1.102 113 H CA -0.942 54.983 56.048 -0.204 0.000 1.254 113 H CB 0.063 29.751 29.762 -0.123 0.000 1.397 113 H HN -0.394 7.822 8.280 0.016 0.074 0.473 114 L N 4.886 125.993 121.223 -0.193 0.000 2.346 114 L HA 0.552 nan 4.340 nan 0.000 0.274 114 L C -0.347 176.529 176.870 0.010 0.000 1.007 114 L CA -1.771 52.979 54.840 -0.150 0.000 0.818 114 L CB 1.429 43.315 42.059 -0.289 0.000 1.284 114 L HN 0.768 8.802 8.230 -0.327 0.000 0.424 115 T N -0.566 113.967 114.554 -0.035 0.000 2.907 115 T HA 0.775 nan 4.350 nan 0.000 0.284 115 T C -1.298 173.417 174.700 0.026 0.000 1.004 115 T CA -2.264 59.813 62.100 -0.039 0.000 1.063 115 T CB 1.499 70.321 68.868 -0.078 0.000 0.992 115 T HN 0.975 9.551 8.240 -0.085 -0.386 0.483 116 Y N -1.740 118.492 120.300 -0.113 0.000 2.581 116 Y HA 0.952 nan 4.550 nan 0.000 0.345 116 Y C -3.055 172.799 175.900 -0.078 0.000 1.036 116 Y CA -2.430 55.615 58.100 -0.092 0.000 1.042 116 Y CB 3.433 41.768 38.460 -0.208 0.000 1.289 116 Y HN 0.641 8.673 8.280 -0.413 0.000 0.471 117 R N 1.193 121.741 120.500 0.080 0.000 2.518 117 R HA 0.293 nan 4.340 nan 0.000 0.287 117 R C -1.955 174.390 176.300 0.076 0.000 1.135 117 R CA -0.707 55.389 56.100 -0.006 0.000 0.967 117 R CB 4.064 34.346 30.300 -0.029 0.000 1.212 117 R HN 0.152 8.563 8.270 0.234 0.000 0.422 118 I N 8.165 128.760 120.570 0.041 0.000 2.574 118 I HA -0.273 nan 4.170 nan 0.000 0.291 118 I C -0.608 175.473 176.117 -0.061 0.000 1.131 118 I CA 1.411 62.661 61.300 -0.084 0.000 1.352 118 I CB -1.643 36.136 38.000 -0.368 0.000 1.431 118 I HN 0.614 8.844 8.210 0.034 0.000 0.543 119 E N 6.706 126.908 120.200 0.003 0.000 2.051 119 E HA -0.281 nan 4.350 nan 0.000 0.192 119 E C 0.005 176.665 176.600 0.100 0.000 0.991 119 E CA 2.962 59.395 56.400 0.055 0.000 0.799 119 E CB 0.736 30.473 29.700 0.061 0.000 0.748 119 E HN 0.575 8.942 8.360 0.012 0.000 0.449 120 N N -4.172 114.597 118.700 0.116 0.000 2.405 120 N HA 0.078 nan 4.740 nan 0.000 0.285 120 N C -1.479 174.191 175.510 0.267 0.000 1.262 120 N CA -1.232 51.956 53.050 0.230 0.000 0.773 120 N CB 1.402 40.017 38.487 0.213 0.000 1.490 120 N HN -0.688 7.743 8.380 0.084 0.000 0.486 121 Y N -5.195 115.204 120.300 0.164 0.000 2.446 121 Y HA 0.032 nan 4.550 nan 0.000 0.345 121 Y C -0.222 175.533 175.900 -0.242 0.000 0.984 121 Y CA -1.019 57.085 58.100 0.007 0.000 1.058 121 Y CB 2.973 41.423 38.460 -0.017 0.000 1.220 121 Y HN 0.072 8.603 8.280 0.419 0.000 0.455 122 T N 5.059 119.227 114.554 -0.644 0.000 2.834 122 T HA 0.337 nan 4.350 nan 0.000 0.298 122 T C 0.304 174.897 174.700 -0.179 0.000 0.966 122 T CA -3.720 58.084 62.100 -0.495 0.000 1.141 122 T CB 0.067 68.456 68.868 -0.798 0.000 0.905 122 T HN 0.441 7.884 8.240 -1.328 0.000 0.535 123 P HA 0.016 nan 4.420 nan 0.000 0.225 123 P C -0.406 176.877 177.300 -0.029 0.000 1.148 123 P CA 1.785 64.868 63.100 -0.029 0.000 0.779 123 P CB -0.003 31.693 31.700 -0.006 0.000 0.780 124 D N -1.591 118.795 120.400 -0.023 0.000 2.203 124 D HA -0.228 nan 4.640 nan 0.000 0.199 124 D C 0.075 176.371 176.300 -0.007 0.000 0.997 124 D CA 2.543 56.544 54.000 0.001 0.000 0.863 124 D CB 0.265 41.108 40.800 0.072 0.000 0.928 124 D HN -0.360 7.940 8.370 -0.028 0.053 0.458 125 L N -3.654 117.556 121.223 -0.021 0.000 2.327 125 L HA 0.379 nan 4.340 nan 0.000 0.258 125 L C -2.394 174.468 176.870 -0.013 0.000 1.024 125 L CA -3.492 51.342 54.840 -0.009 0.000 0.825 125 L CB 1.152 43.215 42.059 0.007 0.000 1.386 125 L HN -0.740 7.418 8.230 -0.048 0.042 0.417 126 P HA 0.252 nan 4.420 nan 0.000 0.276 126 P C 0.241 177.539 177.300 -0.004 0.000 1.230 126 P CA -0.637 62.452 63.100 -0.018 0.000 0.776 126 P CB 0.598 32.294 31.700 -0.008 0.000 0.888 127 R N 4.642 125.104 120.500 -0.062 0.000 2.170 127 R HA -0.434 nan 4.340 nan 0.000 0.242 127 R C 1.339 177.683 176.300 0.075 0.000 1.145 127 R CA 3.175 59.236 56.100 -0.064 0.000 0.984 127 R CB -1.022 28.913 30.300 -0.609 0.000 0.869 127 R HN 0.573 8.778 8.270 -0.109 0.000 0.455 128 A N -1.022 121.820 122.820 0.037 0.000 1.877 128 A HA -0.213 nan 4.320 nan 0.000 0.216 128 A C 2.153 179.827 177.584 0.150 0.000 1.186 128 A CA 2.893 54.982 52.037 0.087 0.000 0.620 128 A CB -1.107 17.927 19.000 0.056 0.000 0.822 128 A HN 0.354 8.457 8.150 -0.006 0.045 0.443 129 D N -1.378 119.096 120.400 0.123 0.000 2.178 129 D HA -0.229 nan 4.640 nan 0.000 0.201 129 D C 2.325 178.722 176.300 0.162 0.000 0.980 129 D CA 3.443 57.523 54.000 0.133 0.000 0.842 129 D CB -0.214 40.624 40.800 0.062 0.000 0.948 129 D HN -0.500 7.919 8.370 0.082 0.000 0.472 130 V N 0.803 120.817 119.914 0.167 0.000 2.295 130 V HA -0.447 nan 4.120 nan 0.000 0.246 130 V C 2.012 178.238 176.094 0.221 0.000 1.049 130 V CA 4.430 66.840 62.300 0.184 0.000 1.024 130 V CB -0.657 31.330 31.823 0.274 0.000 0.648 130 V HN -0.559 7.613 8.190 0.155 0.111 0.447 131 D N -1.130 119.438 120.400 0.280 0.000 2.144 131 D HA -0.298 nan 4.640 nan 0.000 0.199 131 D C 2.139 178.561 176.300 0.204 0.000 0.984 131 D CA 3.729 57.876 54.000 0.246 0.000 0.834 131 D CB -0.527 40.408 40.800 0.226 0.000 0.955 131 D HN 0.078 8.563 8.370 0.311 0.071 0.465 132 H N 1.027 120.160 119.070 0.105 0.000 2.293 132 H HA -0.279 nan 4.556 nan 0.000 0.300 132 H C 2.011 177.363 175.328 0.040 0.000 1.082 132 H CA 3.389 59.472 56.048 0.059 0.000 1.308 132 H CB 0.279 30.059 29.762 0.031 0.000 1.375 132 H HN 0.022 8.373 8.280 0.273 0.093 0.495 133 A N -1.198 121.770 122.820 0.248 0.000 1.972 133 A HA -0.273 nan 4.320 nan 0.000 0.219 133 A C 2.458 180.191 177.584 0.248 0.000 1.169 133 A CA 3.074 55.232 52.037 0.201 0.000 0.635 133 A CB -0.679 18.427 19.000 0.176 0.000 0.810 133 A HN 0.453 8.638 8.150 0.234 0.105 0.446 134 I N -1.666 119.019 120.570 0.192 0.000 2.162 134 I HA -0.461 nan 4.170 nan 0.000 0.238 134 I C 1.812 178.084 176.117 0.259 0.000 1.076 134 I CA 2.444 63.855 61.300 0.186 0.000 1.353 134 I CB -1.215 36.907 38.000 0.204 0.000 1.063 134 I HN -0.338 7.886 8.210 0.186 0.098 0.408 135 E N 1.014 121.345 120.200 0.219 0.000 2.085 135 E HA -0.477 nan 4.350 nan 0.000 0.194 135 E C 2.267 178.977 176.600 0.184 0.000 0.994 135 E CA 3.729 60.240 56.400 0.185 0.000 0.801 135 E CB -0.380 29.391 29.700 0.118 0.000 0.743 135 E HN 0.041 8.521 8.360 0.200 0.000 0.453 136 K N -1.077 119.419 120.400 0.161 0.000 2.147 136 K HA -0.281 nan 4.320 nan 0.000 0.205 136 K C 1.968 178.742 176.600 0.289 0.000 1.049 136 K CA 2.185 58.550 56.287 0.131 0.000 0.936 136 K CB -0.565 31.889 32.500 -0.078 0.000 0.722 136 K HN -0.034 8.310 8.250 0.166 0.005 0.446 137 A N -0.889 122.113 122.820 0.303 0.000 1.855 137 A HA -0.163 nan 4.320 nan 0.000 0.215 137 A C 2.240 179.804 177.584 -0.033 0.000 1.191 137 A CA 2.861 54.967 52.037 0.115 0.000 0.613 137 A CB -0.797 18.184 19.000 -0.031 0.000 0.829 137 A HN -0.649 7.533 8.150 0.280 0.136 0.442 138 F N -2.030 117.849 119.950 -0.119 0.000 2.161 138 F HA -0.462 nan 4.527 nan 0.000 0.300 138 F C 2.003 177.824 175.800 0.036 0.000 1.089 138 F CA 3.825 61.669 58.000 -0.260 0.000 1.282 138 F CB -0.144 38.479 39.000 -0.628 0.000 1.010 138 F HN 0.094 8.490 8.300 0.160 0.000 0.485 139 Q N -0.767 119.167 119.800 0.223 0.000 2.096 139 Q HA -0.367 nan 4.340 nan 0.000 0.204 139 Q C 1.925 177.976 176.000 0.085 0.000 0.982 139 Q CA 2.879 58.789 55.803 0.178 0.000 0.850 139 Q CB -1.233 27.576 28.738 0.118 0.000 0.901 139 Q HN 0.274 8.654 8.270 0.207 0.015 0.422 140 L N -1.174 120.007 121.223 -0.069 0.000 1.978 140 L HA -0.328 nan 4.340 nan 0.000 0.218 140 L C 1.961 178.679 176.870 -0.254 0.000 1.075 140 L CA 2.512 57.172 54.840 -0.300 0.000 0.767 140 L CB -1.889 39.752 42.059 -0.697 0.000 0.890 140 L HN -0.655 7.544 8.230 -0.053 0.000 0.434 141 W N -5.019 116.341 121.300 0.100 0.000 2.363 141 W HA -0.304 nan 4.660 nan 0.000 0.296 141 W C 2.691 179.329 176.519 0.198 0.000 1.212 141 W CA 1.776 59.208 57.345 0.145 0.000 1.260 141 W CB -0.254 29.292 29.460 0.143 0.000 1.131 141 W HN -0.701 7.295 8.180 -0.307 0.000 0.530 142 S N -0.463 115.506 115.700 0.448 0.000 2.402 142 S HA -0.400 nan 4.470 nan 0.000 0.229 142 S C 2.455 177.145 174.600 0.149 0.000 1.021 142 S CA 3.386 61.756 58.200 0.283 0.000 0.974 142 S CB -0.615 62.771 63.200 0.309 0.000 0.800 142 S HN 0.010 8.541 8.310 0.490 0.073 0.484 143 N N 0.543 119.314 118.700 0.119 0.000 2.519 143 N HA -0.175 nan 4.740 nan 0.000 0.186 143 N C 0.419 175.965 175.510 0.060 0.000 1.062 143 N CA 2.412 55.499 53.050 0.062 0.000 0.910 143 N CB 0.522 39.021 38.487 0.021 0.000 0.958 143 N HN 0.259 8.494 8.380 0.125 0.221 0.445 144 V N -11.840 108.131 119.914 0.096 0.000 3.392 144 V HA 0.410 nan 4.120 nan 0.000 0.294 144 V C -0.956 175.212 176.094 0.123 0.000 1.561 144 V CA -0.759 61.599 62.300 0.097 0.000 1.056 144 V CB 1.559 33.437 31.823 0.092 0.000 0.882 144 V HN -0.687 7.528 8.190 0.137 0.058 0.440 145 T N -1.358 113.280 114.554 0.140 0.000 2.907 145 T HA 0.587 nan 4.350 nan 0.000 0.290 145 T C -2.074 172.656 174.700 0.050 0.000 1.066 145 T CA -2.561 59.620 62.100 0.135 0.000 1.012 145 T CB 1.510 70.502 68.868 0.205 0.000 1.184 145 T HN -0.631 7.693 8.240 0.141 0.000 0.522 146 P HA 0.120 nan 4.420 nan 0.000 0.245 146 P C -0.716 176.465 177.300 -0.197 0.000 1.212 146 P CA 0.123 63.186 63.100 -0.062 0.000 0.774 146 P CB 0.121 31.802 31.700 -0.032 0.000 0.999 147 L N -0.292 120.794 121.223 -0.228 0.000 2.485 147 L HA -0.131 nan 4.340 nan 0.000 0.275 147 L C 0.158 176.641 176.870 -0.645 0.000 1.207 147 L CA 0.669 55.215 54.840 -0.490 0.000 0.855 147 L CB 0.075 41.840 42.059 -0.490 0.000 1.114 147 L HN -0.715 7.361 8.230 -0.112 0.087 0.485 148 T N -1.087 112.946 114.554 -0.869 0.000 2.886 148 T HA 0.412 nan 4.350 nan 0.000 0.292 148 T C -1.543 172.652 174.700 -0.841 0.000 1.012 148 T CA -1.601 60.089 62.100 -0.684 0.000 0.982 148 T CB 2.594 71.217 68.868 -0.408 0.000 1.018 148 T HN 0.678 8.386 8.240 -0.887 0.000 0.451 149 F N 1.159 121.110 119.950 0.000 0.000 2.507 149 F HA 0.646 nan 4.527 nan 0.000 0.325 149 F C -0.324 175.472 175.800 -0.007 0.000 1.116 149 F CA -1.825 56.182 58.000 0.012 0.000 0.930 149 F CB 2.663 41.670 39.000 0.012 0.000 1.146 149 F HN 0.237 8.451 8.300 -0.144 0.000 0.447 150 T N 6.763 121.361 114.554 0.073 0.000 2.809 150 T HA 0.390 nan 4.350 nan 0.000 0.284 150 T C -1.462 172.959 174.700 -0.465 0.000 0.992 150 T CA -0.740 61.289 62.100 -0.118 0.000 0.957 150 T CB 1.260 70.071 68.868 -0.095 0.000 0.942 150 T HN 0.769 9.064 8.240 0.091 0.000 0.439 151 K N 5.137 125.077 120.400 -0.766 0.000 2.218 151 K HA 0.633 nan 4.320 nan 0.000 0.276 151 K C -0.797 175.508 176.600 -0.491 0.000 1.022 151 K CA -0.530 55.062 56.287 -1.158 0.000 0.946 151 K CB 0.666 32.428 32.500 -1.229 0.000 1.000 151 K HN 0.176 8.134 8.250 -0.486 0.000 0.468 152 V N -1.998 117.694 119.914 -0.370 0.000 2.680 152 V HA 0.327 nan 4.120 nan 0.000 0.309 152 V C -1.145 174.877 176.094 -0.120 0.000 1.052 152 V CA -1.717 60.472 62.300 -0.185 0.000 0.908 152 V CB 1.582 33.324 31.823 -0.135 0.000 1.001 152 V HN 0.437 8.371 8.190 -0.427 0.000 0.431 153 S N 0.456 116.118 115.700 -0.064 0.000 2.575 153 S HA 0.061 nan 4.470 nan 0.000 0.215 153 S C -1.136 173.466 174.600 0.003 0.000 0.966 153 S CA 0.840 59.031 58.200 -0.015 0.000 0.911 153 S CB 0.535 63.736 63.200 0.002 0.000 0.780 153 S HN 0.184 8.455 8.310 -0.064 0.000 0.514 154 E N -2.282 117.912 120.200 -0.010 0.000 2.400 154 E HA 0.177 nan 4.350 nan 0.000 0.285 154 E C -1.230 175.369 176.600 -0.001 0.000 1.005 154 E CA -0.486 55.917 56.400 0.004 0.000 0.816 154 E CB 1.441 31.146 29.700 0.007 0.000 1.220 154 E HN -0.793 7.499 8.360 -0.028 0.050 0.426 155 G N 0.049 108.855 108.800 0.009 0.000 2.655 155 G HA2 -0.347 nan 3.960 nan 0.000 0.680 155 G HA3 -0.347 nan 3.960 nan 0.000 0.680 155 G C -1.206 173.703 174.900 0.014 0.000 1.302 155 G CA -0.765 44.341 45.100 0.010 0.000 0.872 155 G HN 0.093 8.393 8.290 0.017 0.000 0.540 156 Q N -0.716 119.096 119.800 0.020 0.000 2.340 156 Q HA 0.139 nan 4.340 nan 0.000 0.249 156 Q C -0.910 175.105 176.000 0.026 0.000 0.957 156 Q CA -0.505 55.318 55.803 0.032 0.000 0.882 156 Q CB 0.507 29.268 28.738 0.039 0.000 1.235 156 Q HN 0.149 8.430 8.270 0.018 0.000 0.439 157 A N 1.497 124.341 122.820 0.040 0.000 2.437 157 A HA 0.359 nan 4.320 nan 0.000 0.292 157 A C -1.237 176.387 177.584 0.067 0.000 1.173 157 A CA -1.621 50.432 52.037 0.028 0.000 0.785 157 A CB 2.716 21.720 19.000 0.007 0.000 1.351 157 A HN -0.205 7.981 8.150 0.060 0.000 0.431 158 D N -1.151 119.272 120.400 0.039 0.000 2.091 158 D HA -0.134 nan 4.640 nan 0.000 0.199 158 D C 0.998 177.399 176.300 0.169 0.000 0.980 158 D CA 2.841 56.874 54.000 0.056 0.000 0.831 158 D CB 0.902 41.559 40.800 -0.239 0.000 0.987 158 D HN -0.083 8.284 8.370 -0.004 0.000 0.460 159 I N 1.907 122.565 120.570 0.147 0.000 2.291 159 I HA -0.031 nan 4.170 nan 0.000 0.292 159 I C -1.608 174.661 176.117 0.255 0.000 1.064 159 I CA -0.191 61.264 61.300 0.258 0.000 1.269 159 I CB -0.052 38.140 38.000 0.320 0.000 1.418 159 I HN -0.206 8.061 8.210 0.094 0.000 0.485 160 M N 7.403 127.147 119.600 0.239 0.000 2.108 160 M HA 0.380 nan 4.480 nan 0.000 0.354 160 M C -1.341 175.095 176.300 0.227 0.000 1.229 160 M CA -1.911 53.514 55.300 0.209 0.000 1.081 160 M CB 0.110 32.822 32.600 0.187 0.000 1.606 160 M HN 0.258 9.001 8.290 0.258 -0.298 0.467 161 I N 5.911 126.586 120.570 0.175 0.000 2.339 161 I HA 0.536 nan 4.170 nan 0.000 0.290 161 I C -1.668 174.439 176.117 -0.015 0.000 0.994 161 I CA -0.733 60.635 61.300 0.113 0.000 1.191 161 I CB 0.441 38.508 38.000 0.113 0.000 1.343 161 I HN 0.135 8.440 8.210 0.158 0.000 0.458 162 S N 5.166 120.830 115.700 -0.059 0.000 2.541 162 S HA 0.681 nan 4.470 nan 0.000 0.271 162 S C -1.421 173.047 174.600 -0.220 0.000 1.133 162 S CA -1.529 56.590 58.200 -0.134 0.000 0.876 162 S CB 2.930 66.093 63.200 -0.061 0.000 1.105 162 S HN 0.473 8.815 8.310 0.054 0.000 0.470 163 F N 2.957 122.948 119.950 0.069 0.000 2.427 163 F HA 0.742 nan 4.527 nan 0.000 0.346 163 F C -0.265 175.569 175.800 0.056 0.000 1.120 163 F CA -0.319 57.728 58.000 0.078 0.000 1.033 163 F CB 1.179 40.186 39.000 0.012 0.000 1.126 163 F HN -0.153 8.619 8.300 0.249 -0.323 0.462 164 V N -1.661 118.376 119.914 0.205 0.000 3.109 164 V HA 0.805 nan 4.120 nan 0.000 0.311 164 V C -2.481 173.771 176.094 0.263 0.000 1.389 164 V CA -2.534 59.851 62.300 0.141 0.000 1.034 164 V CB 4.053 35.802 31.823 -0.124 0.000 1.105 164 V HN 1.198 9.422 8.190 0.241 0.111 0.477 165 R N -1.919 118.786 120.500 0.342 0.000 2.664 165 R HA 0.169 nan 4.340 nan 0.000 0.266 165 R C -0.313 176.271 176.300 0.472 0.000 1.046 165 R CA -0.435 55.911 56.100 0.410 0.000 0.885 165 R CB 4.042 34.491 30.300 0.248 0.000 1.254 165 R HN 0.271 8.740 8.270 0.331 0.000 0.465 166 G N 2.083 111.133 108.800 0.418 0.000 2.629 166 G HA2 -0.507 nan 3.960 nan 0.000 0.335 166 G HA3 -0.507 nan 3.960 nan 0.000 0.335 166 G C -0.853 174.130 174.900 0.139 0.000 1.347 166 G CA 0.882 46.135 45.100 0.254 0.000 0.979 166 G HN 0.545 9.097 8.290 0.437 0.000 0.534 167 D N 3.201 123.614 120.400 0.021 0.000 2.450 167 D HA -0.107 nan 4.640 nan 0.000 0.247 167 D C -0.050 176.229 176.300 -0.034 0.000 1.162 167 D CA 0.946 54.883 54.000 -0.104 0.000 0.879 167 D CB -0.299 40.478 40.800 -0.039 0.000 1.163 167 D HN 0.260 8.662 8.370 0.053 0.000 0.472 168 H N 2.616 121.712 119.070 0.043 0.000 3.038 168 H HA 0.268 nan 4.556 nan 0.000 0.223 168 H C -0.239 175.104 175.328 0.024 0.000 1.400 168 H CA -1.027 55.047 56.048 0.043 0.000 1.153 168 H CB -0.002 29.799 29.762 0.065 0.000 2.234 168 H HN 0.269 8.200 8.280 -0.580 0.000 0.541 169 R N -1.384 119.122 120.500 0.009 0.000 1.389 169 R HA -0.384 nan 4.340 nan 0.000 0.023 169 R C -0.635 175.637 176.300 -0.046 0.000 0.958 169 R CA 1.847 57.950 56.100 0.005 0.000 1.955 169 R CB -1.981 28.348 30.300 0.049 0.000 0.200 169 R HN 0.302 8.791 8.270 -0.022 -0.232 0.728 170 D N 3.529 123.924 120.400 -0.008 0.000 2.474 170 D HA -0.121 nan 4.640 nan 0.000 0.232 170 D C 0.280 176.503 176.300 -0.129 0.000 1.177 170 D CA 0.165 54.134 54.000 -0.051 0.000 0.876 170 D CB 0.170 40.988 40.800 0.030 0.000 1.208 170 D HN 0.002 8.430 8.370 0.096 0.000 0.464 171 N N -0.604 118.030 118.700 -0.111 0.000 2.683 171 N HA -0.091 nan 4.740 nan 0.000 0.256 171 N C -1.190 174.239 175.510 -0.136 0.000 1.270 171 N CA -0.227 52.755 53.050 -0.114 0.000 0.954 171 N CB -1.201 37.235 38.487 -0.086 0.000 1.289 171 N HN 0.331 8.654 8.380 -0.095 0.000 0.508 172 S N -1.663 113.920 115.700 -0.195 0.000 2.564 172 S HA 0.310 nan 4.470 nan 0.000 0.141 172 S C -2.528 171.898 174.600 -0.291 0.000 1.474 172 S CA -1.523 56.547 58.200 -0.217 0.000 1.236 172 S CB 0.911 63.922 63.200 -0.315 0.000 1.481 172 S HN -0.226 7.984 8.310 -0.242 -0.045 0.397 173 P HA 0.131 nan 4.420 nan 0.000 0.271 173 P C -1.768 175.486 177.300 -0.077 0.000 1.218 173 P CA -0.173 62.748 63.100 -0.298 0.000 0.780 173 P CB 0.353 31.964 31.700 -0.149 0.000 0.901 174 F N 1.018 121.114 119.950 0.244 0.000 2.370 174 F HA -0.076 nan 4.527 nan 0.000 0.324 174 F C 0.044 175.916 175.800 0.120 0.000 1.116 174 F CA -0.372 57.754 58.000 0.209 0.000 1.123 174 F CB 1.426 40.564 39.000 0.230 0.000 1.238 174 F HN -0.126 8.232 8.300 0.283 0.112 0.536 175 D N -1.216 119.396 120.400 0.354 0.000 2.491 175 D HA -0.013 nan 4.640 nan 0.000 0.228 175 D C 0.246 176.620 176.300 0.124 0.000 1.183 175 D CA -0.520 53.590 54.000 0.183 0.000 0.827 175 D CB 0.116 41.003 40.800 0.144 0.000 0.989 175 D HN 0.323 8.967 8.370 0.456 0.000 0.494 176 G N -0.002 108.878 108.800 0.133 0.000 2.693 176 G HA2 -0.341 nan 3.960 nan 0.000 0.226 176 G HA3 -0.341 nan 3.960 nan 0.000 0.226 176 G C -2.634 172.268 174.900 0.004 0.000 1.354 176 G CA -0.748 44.392 45.100 0.067 0.000 0.873 176 G HN -0.112 8.234 8.290 0.207 0.068 0.562 177 P HA -0.017 nan 4.420 nan 0.000 0.268 177 P C -0.576 176.695 177.300 -0.048 0.000 1.208 177 P CA 0.671 63.736 63.100 -0.058 0.000 0.777 177 P CB 0.367 32.041 31.700 -0.044 0.000 0.875 178 G N 2.156 110.917 108.800 -0.065 0.000 2.804 178 G HA2 -0.314 nan 3.960 nan 0.000 0.230 178 G HA3 -0.314 nan 3.960 nan 0.000 0.230 178 G C -0.665 174.190 174.900 -0.074 0.000 1.386 178 G CA -0.145 44.931 45.100 -0.040 0.000 0.875 178 G HN -0.029 8.243 8.290 -0.085 -0.032 0.557 179 G N 0.684 109.458 108.800 -0.043 0.000 2.583 179 G HA2 -0.531 nan 3.960 nan 0.000 0.292 179 G HA3 -0.531 nan 3.960 nan 0.000 0.292 179 G C -0.407 174.458 174.900 -0.059 0.000 1.203 179 G CA 0.038 45.127 45.100 -0.019 0.000 0.987 179 G HN 0.249 8.529 8.290 -0.017 0.000 0.554 180 N N 2.886 121.597 118.700 0.018 0.000 2.447 180 N HA -0.097 nan 4.740 nan 0.000 0.263 180 N C 0.283 175.715 175.510 -0.129 0.000 1.226 180 N CA 1.348 54.432 53.050 0.058 0.000 0.906 180 N CB 0.404 39.067 38.487 0.293 0.000 1.060 180 N HN 0.038 8.850 8.380 0.067 -0.391 0.468 181 L N 2.014 123.138 121.223 -0.165 0.000 2.269 181 L HA 0.072 nan 4.340 nan 0.000 0.200 181 L C -0.977 175.786 176.870 -0.179 0.000 1.069 181 L CA 1.293 55.994 54.840 -0.231 0.000 0.804 181 L CB 0.782 42.732 42.059 -0.182 0.000 0.987 181 L HN -0.117 8.072 8.230 -0.069 0.000 0.468 182 A N -6.361 116.424 122.820 -0.058 0.000 2.608 182 A HA 0.326 nan 4.320 nan 0.000 0.292 182 A C -2.187 175.389 177.584 -0.013 0.000 1.066 182 A CA -0.285 51.671 52.037 -0.136 0.000 0.676 182 A CB 2.182 20.979 19.000 -0.339 0.000 1.277 182 A HN -0.869 7.306 8.150 0.041 0.000 0.413 183 H N -4.344 114.691 119.070 -0.059 0.000 3.029 183 H HA 0.630 nan 4.556 nan 0.000 0.358 183 H C -2.524 172.423 175.328 -0.635 0.000 1.129 183 H CA -1.059 54.808 56.048 -0.301 0.000 1.230 183 H CB 2.765 32.352 29.762 -0.293 0.000 1.827 183 H HN 0.512 8.522 8.280 -0.450 0.000 0.530 184 A N 1.637 124.148 122.820 -0.515 0.000 2.344 184 A HA 0.837 nan 4.320 nan 0.000 0.307 184 A C -1.984 175.030 177.584 -0.950 0.000 1.151 184 A CA -1.673 49.973 52.037 -0.651 0.000 0.842 184 A CB 2.949 21.784 19.000 -0.275 0.000 1.350 184 A HN -0.108 7.771 8.150 -0.476 -0.014 0.459 185 F N -2.024 117.821 119.950 -0.174 0.000 2.480 185 F HA 0.131 nan 4.527 nan 0.000 0.329 185 F C -0.519 175.205 175.800 -0.127 0.000 1.091 185 F CA -1.067 56.827 58.000 -0.176 0.000 0.972 185 F CB 2.328 41.222 39.000 -0.176 0.000 1.150 185 F HN 0.204 8.342 8.300 -0.269 0.000 0.467 186 Q N 0.598 120.385 119.800 -0.021 0.000 2.474 186 Q HA -0.018 nan 4.340 nan 0.000 0.256 186 Q C -1.358 174.529 176.000 -0.188 0.000 1.048 186 Q CA -1.576 54.169 55.803 -0.097 0.000 0.922 186 Q CB -0.383 28.282 28.738 -0.122 0.000 1.288 186 Q HN 0.233 8.493 8.270 -0.016 0.000 0.484 187 P HA -0.233 nan 4.420 nan 0.000 0.260 187 P C -1.621 175.223 177.300 -0.760 0.000 1.172 187 P CA 1.135 63.634 63.100 -1.002 0.000 0.760 187 P CB 0.097 31.060 31.700 -1.228 0.000 0.773 188 G N 2.656 110.973 108.800 -0.805 0.000 2.356 188 G HA2 0.102 nan 3.960 nan 0.000 0.294 188 G HA3 0.102 nan 3.960 nan 0.000 0.294 188 G C -3.254 171.574 174.900 -0.120 0.000 1.423 188 G CA -0.336 44.548 45.100 -0.360 0.000 0.806 188 G HN -0.322 7.306 8.290 -1.104 0.000 0.527 189 P HA 0.211 nan 4.420 nan 0.000 0.289 189 P C 0.471 177.802 177.300 0.052 0.000 1.299 189 P CA -0.076 63.076 63.100 0.086 0.000 0.766 189 P CB 0.844 32.577 31.700 0.054 0.000 1.226 190 G N -0.518 108.318 108.800 0.060 0.000 2.692 190 G HA2 -0.371 nan 3.960 nan 0.000 0.339 190 G HA3 -0.371 nan 3.960 nan 0.000 0.339 190 G C 0.526 175.428 174.900 0.003 0.000 1.226 190 G CA 1.645 46.759 45.100 0.022 0.000 0.979 190 G HN 0.023 8.362 8.290 0.082 0.000 0.549 191 I N 5.193 125.704 120.570 -0.098 0.000 2.493 191 I HA -0.070 nan 4.170 nan 0.000 0.254 191 I C 0.546 176.548 176.117 -0.192 0.000 1.160 191 I CA -0.481 60.660 61.300 -0.264 0.000 1.445 191 I CB 0.323 38.021 38.000 -0.504 0.000 1.086 191 I HN -0.054 8.092 8.210 -0.107 0.000 0.433 192 G N -2.837 105.928 108.800 -0.059 0.000 2.559 192 G HA2 -0.269 nan 3.960 nan 0.000 0.235 192 G HA3 -0.269 nan 3.960 nan 0.000 0.235 192 G C -0.043 174.977 174.900 0.200 0.000 1.266 192 G CA 0.763 45.877 45.100 0.023 0.000 0.847 192 G HN -0.348 7.874 8.290 -0.074 0.024 0.583 193 G N 2.962 111.905 108.800 0.239 0.000 2.238 193 G HA2 -0.490 nan 3.960 nan 0.000 0.270 193 G HA3 -0.490 nan 3.960 nan 0.000 0.270 193 G C -0.076 175.049 174.900 0.375 0.000 0.977 193 G CA 0.603 45.989 45.100 0.477 0.000 0.639 193 G HN 0.011 8.166 8.290 0.116 0.205 0.544 194 D N 2.834 123.464 120.400 0.384 0.000 2.345 194 D HA 0.190 nan 4.640 nan 0.000 0.247 194 D C -1.860 174.573 176.300 0.222 0.000 1.108 194 D CA 0.786 55.005 54.000 0.365 0.000 0.894 194 D CB 0.589 41.593 40.800 0.341 0.000 1.203 194 D HN -0.471 8.052 8.370 0.400 0.087 0.430 195 A N 0.405 123.287 122.820 0.104 0.000 2.356 195 A HA 0.755 nan 4.320 nan 0.000 0.310 195 A C -2.192 175.370 177.584 -0.036 0.000 1.075 195 A CA -1.186 50.763 52.037 -0.147 0.000 0.746 195 A CB 2.809 21.715 19.000 -0.157 0.000 1.221 195 A HN 0.729 9.006 8.150 0.212 0.000 0.443 196 H N 2.619 121.479 119.070 -0.349 0.000 2.489 196 H HA 0.768 nan 4.556 nan 0.000 0.343 196 H C -1.238 173.676 175.328 -0.689 0.000 1.086 196 H CA -3.052 52.780 56.048 -0.359 0.000 1.198 196 H CB 3.170 32.891 29.762 -0.068 0.000 1.490 196 H HN 0.778 8.814 8.280 -0.406 0.000 0.504 197 F N 2.484 122.334 119.950 -0.166 0.000 2.450 197 F HA 0.226 nan 4.527 nan 0.000 0.332 197 F C -1.194 174.556 175.800 -0.082 0.000 1.093 197 F CA -1.237 56.601 58.000 -0.271 0.000 1.003 197 F CB 2.067 40.677 39.000 -0.649 0.000 1.151 197 F HN 1.130 9.260 8.300 -0.102 0.109 0.474 198 D N 3.448 123.786 120.400 -0.103 0.000 2.402 198 D HA 0.073 nan 4.640 nan 0.000 0.235 198 D C 1.031 177.558 176.300 0.378 0.000 1.226 198 D CA -0.690 53.122 54.000 -0.312 0.000 0.918 198 D CB 0.239 40.418 40.800 -1.033 0.000 1.043 198 D HN -0.117 8.277 8.370 0.040 0.000 0.506 199 E N 7.058 127.491 120.200 0.388 0.000 2.267 199 E HA -0.298 nan 4.350 nan 0.000 0.197 199 E C 1.541 178.253 176.600 0.186 0.000 0.998 199 E CA 2.175 58.823 56.400 0.413 0.000 0.830 199 E CB 0.090 29.965 29.700 0.291 0.000 0.751 199 E HN 0.848 9.288 8.360 0.312 0.108 0.491 200 D N -2.105 118.344 120.400 0.082 0.000 2.378 200 D HA -0.127 nan 4.640 nan 0.000 0.227 200 D C 0.426 176.647 176.300 -0.131 0.000 1.012 200 D CA 1.332 55.328 54.000 -0.007 0.000 0.905 200 D CB -0.076 40.731 40.800 0.013 0.000 0.895 200 D HN -0.527 8.107 8.370 0.090 -0.211 0.532 201 E N -1.518 118.521 120.200 -0.268 0.000 2.283 201 E HA 0.155 nan 4.350 nan 0.000 0.267 201 E C -0.740 175.431 176.600 -0.715 0.000 1.045 201 E CA -1.115 54.917 56.400 -0.612 0.000 0.884 201 E CB 1.191 30.186 29.700 -1.175 0.000 1.106 201 E HN -0.423 7.674 8.360 -0.139 0.179 0.408 202 R N 3.777 123.927 120.500 -0.583 0.000 2.280 202 R HA 0.120 nan 4.340 nan 0.000 0.326 202 R C -0.389 175.639 176.300 -0.452 0.000 1.080 202 R CA -1.152 54.712 56.100 -0.394 0.000 1.002 202 R CB -0.464 29.681 30.300 -0.257 0.000 1.136 202 R HN 0.309 8.292 8.270 -0.478 0.000 0.509 203 W N 6.480 127.775 121.300 -0.009 0.000 2.216 203 W HA -0.135 nan 4.660 nan 0.000 0.326 203 W C -0.413 176.083 176.519 -0.037 0.000 1.319 203 W CA 0.256 57.601 57.345 0.000 0.000 1.213 203 W CB 0.526 29.954 29.460 -0.053 0.000 1.171 203 W HN 0.318 8.615 8.180 -0.373 -0.342 0.557 204 T N -1.013 113.674 114.554 0.221 0.000 2.887 204 T HA 0.384 nan 4.350 nan 0.000 0.292 204 T C -0.723 174.041 174.700 0.106 0.000 1.087 204 T CA -2.277 59.867 62.100 0.074 0.000 1.009 204 T CB 3.321 72.148 68.868 -0.069 0.000 1.203 204 T HN 0.558 9.005 8.240 0.345 0.000 0.518 205 N N 0.438 119.161 118.700 0.039 0.000 2.338 205 N HA 0.203 nan 4.740 nan 0.000 0.251 205 N C -1.087 174.446 175.510 0.038 0.000 1.199 205 N CA -1.107 51.974 53.050 0.051 0.000 0.879 205 N CB -0.504 37.992 38.487 0.016 0.000 1.159 205 N HN 0.410 8.784 8.380 -0.011 0.000 0.514 206 N N -1.472 117.221 118.700 -0.011 0.000 3.439 206 N HA 0.063 nan 4.740 nan 0.000 0.313 206 N C -1.013 174.317 175.510 -0.300 0.000 1.598 206 N CA -0.522 52.493 53.050 -0.058 0.000 0.830 206 N CB 0.443 38.849 38.487 -0.135 0.000 1.849 206 N HN -0.713 7.578 8.380 -0.028 0.072 0.598 207 F N -5.186 114.475 119.950 -0.482 0.000 2.333 207 F HA -0.177 nan 4.527 nan 0.000 0.300 207 F C -0.054 175.329 175.800 -0.696 0.000 1.083 207 F CA 1.539 58.890 58.000 -1.081 0.000 1.395 207 F CB -0.165 38.498 39.000 -0.560 0.000 1.056 207 F HN -0.095 8.208 8.300 0.005 0.000 0.529 208 R N 0.477 120.284 120.500 -1.156 0.000 2.543 208 R HA -0.025 nan 4.340 nan 0.000 0.277 208 R C 0.025 176.037 176.300 -0.480 0.000 1.074 208 R CA -0.999 54.621 56.100 -0.801 0.000 1.076 208 R CB 0.293 30.089 30.300 -0.839 0.000 0.993 208 R HN -0.112 7.748 8.270 -1.251 -0.340 0.459 209 E N 3.742 123.666 120.200 -0.460 0.000 3.379 209 E HA -0.440 nan 4.350 nan 0.000 0.257 209 E C -0.761 175.407 176.600 -0.722 0.000 0.882 209 E CA 1.851 57.838 56.400 -0.689 0.000 0.962 209 E CB -0.257 28.844 29.700 -0.999 0.000 0.900 209 E HN 0.509 8.623 8.360 -0.411 0.000 0.560 210 Y N -0.456 119.666 120.300 -0.296 0.000 2.932 210 Y HA -0.410 nan 4.550 nan 0.000 0.077 210 Y C -1.658 174.357 175.900 0.191 0.000 2.140 210 Y CA -0.880 57.102 58.100 -0.197 0.000 1.062 210 Y CB -2.754 35.396 38.460 -0.517 0.000 1.733 210 Y HN -0.011 8.016 8.280 -0.422 0.000 0.313 211 N N 1.340 120.379 118.700 0.565 0.000 2.411 211 N HA 0.070 nan 4.740 nan 0.000 0.259 211 N C 0.497 176.335 175.510 0.547 0.000 1.103 211 N CA -0.096 53.240 53.050 0.477 0.000 0.954 211 N CB 1.334 40.148 38.487 0.546 0.000 1.085 211 N HN -0.574 8.309 8.380 0.838 0.000 0.485 212 L N 7.573 129.075 121.223 0.466 0.000 1.990 212 L HA -0.407 nan 4.340 nan 0.000 0.213 212 L C 0.805 177.829 176.870 0.257 0.000 1.072 212 L CA 3.333 58.372 54.840 0.331 0.000 0.755 212 L CB -0.266 41.889 42.059 0.159 0.000 0.889 212 L HN 0.236 8.708 8.230 0.403 0.000 0.432 213 H N -1.319 117.853 119.070 0.170 0.000 2.265 213 H HA -0.476 nan 4.556 nan 0.000 0.293 213 H C 1.863 177.282 175.328 0.152 0.000 1.089 213 H CA 3.620 59.745 56.048 0.129 0.000 1.244 213 H CB -0.249 29.582 29.762 0.115 0.000 1.355 213 H HN 0.027 8.522 8.280 0.359 0.000 0.485 214 R N -1.862 118.660 120.500 0.037 0.000 2.094 214 R HA -0.442 nan 4.340 nan 0.000 0.239 214 R C 2.671 179.026 176.300 0.092 0.000 1.137 214 R CA 3.829 59.910 56.100 -0.031 0.000 0.943 214 R CB -0.309 30.029 30.300 0.063 0.000 0.850 214 R HN -0.490 8.215 8.270 0.259 -0.279 0.433 215 V N -0.970 119.118 119.914 0.291 0.000 2.343 215 V HA -0.378 nan 4.120 nan 0.000 0.247 215 V C 1.804 178.106 176.094 0.346 0.000 1.051 215 V CA 4.134 66.660 62.300 0.376 0.000 1.036 215 V CB -0.922 31.231 31.823 0.549 0.000 0.654 215 V HN -0.543 7.874 8.190 0.379 0.000 0.451 216 A N -1.329 121.664 122.820 0.288 0.000 1.877 216 A HA -0.385 nan 4.320 nan 0.000 0.216 216 A C 1.637 179.290 177.584 0.115 0.000 1.186 216 A CA 3.487 55.679 52.037 0.258 0.000 0.620 216 A CB -0.939 18.110 19.000 0.083 0.000 0.822 216 A HN 0.412 8.702 8.150 0.232 0.000 0.443 217 A N -1.595 121.241 122.820 0.026 0.000 1.892 217 A HA -0.391 nan 4.320 nan 0.000 0.218 217 A C 1.937 179.684 177.584 0.271 0.000 1.188 217 A CA 3.169 55.232 52.037 0.043 0.000 0.631 217 A CB -0.983 17.902 19.000 -0.191 0.000 0.822 217 A HN 0.253 8.374 8.150 -0.049 0.000 0.447 218 H N -0.317 118.831 119.070 0.131 0.000 2.290 218 H HA -0.350 nan 4.556 nan 0.000 0.298 218 H C 2.390 177.777 175.328 0.099 0.000 1.087 218 H CA 3.841 59.975 56.048 0.143 0.000 1.291 218 H CB 0.230 30.074 29.762 0.136 0.000 1.369 218 H HN -0.498 7.943 8.280 0.268 0.000 0.492 219 E N -1.434 118.862 120.200 0.161 0.000 2.058 219 E HA -0.372 nan 4.350 nan 0.000 0.194 219 E C 2.855 179.406 176.600 -0.083 0.000 0.997 219 E CA 2.602 59.031 56.400 0.048 0.000 0.801 219 E CB -0.495 29.174 29.700 -0.051 0.000 0.746 219 E HN -0.030 8.498 8.360 0.280 0.000 0.450 220 L N -2.317 118.834 121.223 -0.119 0.000 2.131 220 L HA -0.267 nan 4.340 nan 0.000 0.210 220 L C 2.065 178.665 176.870 -0.451 0.000 1.092 220 L CA 2.624 57.289 54.840 -0.293 0.000 0.759 220 L CB -0.712 41.082 42.059 -0.440 0.000 0.903 220 L HN 0.751 8.962 8.230 -0.032 0.000 0.435 221 G N -2.562 105.958 108.800 -0.466 0.000 2.440 221 G HA2 -0.365 nan 3.960 nan 0.000 0.218 221 G HA3 -0.365 nan 3.960 nan 0.000 0.218 221 G C 1.132 175.671 174.900 -0.602 0.000 1.154 221 G CA 2.291 46.879 45.100 -0.853 0.000 0.767 221 G HN -0.319 7.760 8.290 -0.159 0.115 0.552 222 H N 1.599 120.449 119.070 -0.367 0.000 2.357 222 H HA -0.091 nan 4.556 nan 0.000 0.301 222 H C 3.409 178.622 175.328 -0.192 0.000 1.082 222 H CA 3.167 59.044 56.048 -0.285 0.000 1.342 222 H CB -0.236 29.354 29.762 -0.286 0.000 1.389 222 H HN -0.729 7.216 8.280 -0.401 0.094 0.511 223 S N 1.059 116.742 115.700 -0.029 0.000 2.392 223 S HA -0.322 nan 4.470 nan 0.000 0.232 223 S C 2.164 176.930 174.600 0.276 0.000 1.041 223 S CA 4.168 62.427 58.200 0.098 0.000 1.026 223 S CB -0.201 63.037 63.200 0.064 0.000 0.845 223 S HN 0.055 8.256 8.310 -0.078 0.062 0.465 224 L N -3.907 117.389 121.223 0.121 0.000 2.599 224 L HA -0.121 nan 4.340 nan 0.000 0.230 224 L C 0.423 177.421 176.870 0.214 0.000 1.141 224 L CA 0.717 55.725 54.840 0.281 0.000 0.877 224 L CB -0.126 41.940 42.059 0.010 0.000 1.009 224 L HN -0.338 7.802 8.230 -0.112 0.023 0.447 225 G N -2.635 106.165 108.800 0.001 0.000 2.316 225 G HA2 -0.370 nan 3.960 nan 0.000 0.203 225 G HA3 -0.370 nan 3.960 nan 0.000 0.203 225 G C -0.712 174.115 174.900 -0.121 0.000 0.999 225 G CA -0.339 44.718 45.100 -0.071 0.000 0.649 225 G HN -0.036 8.077 8.290 -0.034 0.157 0.489 226 L N 0.122 121.235 121.223 -0.183 0.000 2.483 226 L HA -0.159 nan 4.340 nan 0.000 0.275 226 L C -0.979 175.768 176.870 -0.204 0.000 1.220 226 L CA 0.761 55.469 54.840 -0.220 0.000 0.833 226 L CB 0.368 42.228 42.059 -0.332 0.000 1.102 226 L HN -0.598 7.502 8.230 -0.217 0.000 0.490 227 S N 0.288 115.894 115.700 -0.156 0.000 2.747 227 S HA 0.271 nan 4.470 nan 0.000 0.300 227 S C -1.016 173.534 174.600 -0.083 0.000 1.121 227 S CA -0.818 57.309 58.200 -0.122 0.000 0.995 227 S CB 1.283 64.438 63.200 -0.075 0.000 1.113 227 S HN -0.174 8.057 8.310 -0.131 0.000 0.547 228 H N 0.253 119.329 119.070 0.010 0.000 2.913 228 H HA -0.092 nan 4.556 nan 0.000 0.365 228 H C -1.362 173.972 175.328 0.010 0.000 1.155 228 H CA 0.952 57.010 56.048 0.017 0.000 1.417 228 H CB 0.637 30.419 29.762 0.034 0.000 1.386 228 H HN 0.076 8.262 8.280 -0.156 0.000 0.614 229 S N -0.093 115.717 115.700 0.183 0.000 2.537 229 S HA 0.188 nan 4.470 nan 0.000 0.301 229 S C -0.000 174.722 174.600 0.203 0.000 1.092 229 S CA -1.167 57.134 58.200 0.168 0.000 1.048 229 S CB 1.719 65.037 63.200 0.196 0.000 1.053 229 S HN 0.138 8.465 8.310 0.182 0.092 0.501 230 T N 4.447 119.116 114.554 0.192 0.000 3.107 230 T HA 0.064 nan 4.350 nan 0.000 0.249 230 T C -0.744 174.113 174.700 0.262 0.000 1.096 230 T CA 0.951 63.188 62.100 0.229 0.000 1.012 230 T CB -0.091 68.857 68.868 0.133 0.000 0.977 230 T HN 0.359 8.687 8.240 0.146 0.000 0.527 231 D N 2.388 122.923 120.400 0.226 0.000 2.339 231 D HA 0.107 nan 4.640 nan 0.000 0.241 231 D C 1.311 177.636 176.300 0.042 0.000 1.183 231 D CA -0.956 53.109 54.000 0.110 0.000 0.859 231 D CB 0.362 41.214 40.800 0.086 0.000 1.067 231 D HN -0.045 8.396 8.370 0.227 0.064 0.484 232 I N 5.971 126.401 120.570 -0.234 0.000 2.423 232 I HA -0.329 nan 4.170 nan 0.000 0.254 232 I C 0.505 176.417 176.117 -0.342 0.000 1.151 232 I CA 1.637 62.528 61.300 -0.681 0.000 1.421 232 I CB -0.287 37.396 38.000 -0.529 0.000 1.079 232 I HN 0.324 8.447 8.210 -0.146 0.000 0.431 233 G N -4.454 104.255 108.800 -0.150 0.000 2.920 233 G HA2 -0.040 nan 3.960 nan 0.000 0.208 233 G HA3 -0.040 nan 3.960 nan 0.000 0.208 233 G C -1.378 173.510 174.900 -0.021 0.000 1.159 233 G CA -0.350 44.700 45.100 -0.084 0.000 0.784 233 G HN -0.570 7.864 8.290 -0.114 -0.212 0.535 234 A N -0.202 122.645 122.820 0.044 0.000 2.304 234 A HA 0.275 nan 4.320 nan 0.000 0.301 234 A C 0.316 177.988 177.584 0.146 0.000 1.132 234 A CA -1.414 50.684 52.037 0.102 0.000 0.819 234 A CB 1.360 20.450 19.000 0.149 0.000 1.094 234 A HN -0.437 7.558 8.150 0.050 0.185 0.492 235 L N 2.748 124.051 121.223 0.132 0.000 2.083 235 L HA -0.166 nan 4.340 nan 0.000 0.209 235 L C 1.444 178.539 176.870 0.375 0.000 1.083 235 L CA 3.083 58.026 54.840 0.171 0.000 0.752 235 L CB 0.526 42.654 42.059 0.114 0.000 0.899 235 L HN 0.382 9.039 8.230 0.095 -0.370 0.433 236 M N -3.938 115.869 119.600 0.345 0.000 2.722 236 M HA -0.135 nan 4.480 nan 0.000 0.238 236 M C -0.188 176.353 176.300 0.401 0.000 1.098 236 M CA -1.595 53.907 55.300 0.336 0.000 1.062 236 M CB -2.461 30.206 32.600 0.111 0.000 1.573 236 M HN -0.675 8.026 8.290 0.273 -0.247 0.531 237 Y N 4.576 124.992 120.300 0.194 0.000 2.465 237 Y HA -0.011 nan 4.550 nan 0.000 0.331 237 Y C -1.143 174.720 175.900 -0.062 0.000 1.102 237 Y CA -0.836 57.303 58.100 0.063 0.000 1.358 237 Y CB 1.073 39.540 38.460 0.012 0.000 1.213 237 Y HN -0.412 7.890 8.280 0.369 0.200 0.525 238 P HA 0.087 nan 4.420 nan 0.000 0.238 238 P C -1.535 175.519 177.300 -0.411 0.000 1.714 238 P CA 0.348 63.011 63.100 -0.728 0.000 0.908 238 P CB -1.429 29.662 31.700 -1.015 0.000 1.893 239 S N -0.334 115.291 115.700 -0.125 0.000 2.592 239 S HA 0.108 nan 4.470 nan 0.000 0.275 239 S C -2.003 172.676 174.600 0.132 0.000 1.169 239 S CA -0.423 57.836 58.200 0.099 0.000 0.958 239 S CB 1.974 65.363 63.200 0.315 0.000 1.095 239 S HN -0.370 7.805 8.310 -0.094 0.078 0.471 240 Y N 5.522 125.849 120.300 0.044 0.000 2.442 240 Y HA -0.002 nan 4.550 nan 0.000 0.330 240 Y C -0.870 175.113 175.900 0.138 0.000 1.129 240 Y CA 0.744 58.900 58.100 0.093 0.000 1.365 240 Y CB 0.423 38.981 38.460 0.162 0.000 1.233 240 Y HN 0.061 8.497 8.280 0.260 0.000 0.529 241 T N 5.371 119.656 114.554 -0.448 0.000 2.932 241 T HA 0.129 nan 4.350 nan 0.000 0.318 241 T C -1.971 172.484 174.700 -0.408 0.000 1.265 241 T CA -1.248 60.716 62.100 -0.227 0.000 1.036 241 T CB 1.876 70.709 68.868 -0.058 0.000 1.209 241 T HN 0.047 7.912 8.240 -0.626 0.000 0.484 242 F N 3.251 123.045 119.950 -0.261 0.000 2.436 242 F HA 0.351 nan 4.527 nan 0.000 0.340 242 F C -1.065 174.704 175.800 -0.052 0.000 1.113 242 F CA -0.695 57.219 58.000 -0.144 0.000 1.022 242 F CB 2.039 41.065 39.000 0.044 0.000 1.128 242 F HN 0.011 8.407 8.300 0.159 0.000 0.466 243 S N 6.919 122.082 115.700 -0.895 0.000 2.605 243 S HA 0.280 nan 4.470 nan 0.000 0.308 243 S C 0.304 174.397 174.600 -0.846 0.000 1.113 243 S CA -1.248 56.573 58.200 -0.632 0.000 1.049 243 S CB 2.746 65.738 63.200 -0.347 0.000 1.001 243 S HN 0.282 7.977 8.310 -1.024 0.000 0.480 244 G N 3.461 111.947 108.800 -0.524 0.000 2.529 244 G HA2 -0.466 nan 3.960 nan 0.000 0.219 244 G HA3 -0.466 nan 3.960 nan 0.000 0.219 244 G C -0.750 174.031 174.900 -0.198 0.000 1.177 244 G CA 1.762 46.702 45.100 -0.266 0.000 0.773 244 G HN 0.551 8.642 8.290 -0.332 0.000 0.573 245 D N -0.820 119.481 120.400 -0.164 0.000 2.225 245 D HA 0.069 nan 4.640 nan 0.000 0.249 245 D C -1.166 175.050 176.300 -0.141 0.000 1.052 245 D CA -0.413 53.522 54.000 -0.109 0.000 0.909 245 D CB 1.318 42.072 40.800 -0.077 0.000 1.186 245 D HN -0.320 7.950 8.370 -0.166 0.000 0.431 246 V N -1.546 118.313 119.914 -0.091 0.000 2.516 246 V HA 0.250 nan 4.120 nan 0.000 0.271 246 V C -1.377 174.669 176.094 -0.079 0.000 0.992 246 V CA -1.929 60.310 62.300 -0.102 0.000 0.857 246 V CB 0.265 32.023 31.823 -0.108 0.000 1.047 246 V HN 0.060 8.220 8.190 -0.051 0.000 0.455 247 Q N 5.003 124.743 119.800 -0.099 0.000 2.418 247 Q HA 0.475 nan 4.340 nan 0.000 0.276 247 Q C -1.590 174.328 176.000 -0.136 0.000 1.081 247 Q CA -2.027 53.710 55.803 -0.109 0.000 0.864 247 Q CB 2.530 31.220 28.738 -0.079 0.000 1.384 247 Q HN -0.140 8.141 8.270 -0.100 -0.070 0.467 248 L N -0.859 120.266 121.223 -0.163 0.000 2.454 248 L HA 0.489 nan 4.340 nan 0.000 0.256 248 L C -1.313 175.515 176.870 -0.071 0.000 1.136 248 L CA -0.871 53.875 54.840 -0.157 0.000 0.804 248 L CB 1.455 43.368 42.059 -0.244 0.000 1.181 248 L HN 0.224 8.354 8.230 -0.168 0.000 0.469 249 A N -1.363 121.442 122.820 -0.025 0.000 2.248 249 A HA 0.329 nan 4.320 nan 0.000 0.316 249 A C -0.073 177.521 177.584 0.017 0.000 1.101 249 A CA -1.385 50.651 52.037 -0.002 0.000 0.875 249 A CB 1.987 20.998 19.000 0.019 0.000 1.207 249 A HN 0.236 8.769 8.150 -0.007 -0.387 0.504 250 Q N 0.066 119.877 119.800 0.018 0.000 2.124 250 Q HA -0.396 nan 4.340 nan 0.000 0.202 250 Q C 1.614 177.642 176.000 0.048 0.000 0.977 250 Q CA 3.473 59.292 55.803 0.028 0.000 0.850 250 Q CB -0.277 28.473 28.738 0.020 0.000 0.901 250 Q HN 0.568 8.845 8.270 0.011 0.000 0.429 251 D N -2.129 118.303 120.400 0.053 0.000 2.106 251 D HA -0.387 nan 4.640 nan 0.000 0.191 251 D C 1.789 178.150 176.300 0.102 0.000 0.997 251 D CA 4.424 58.466 54.000 0.071 0.000 0.834 251 D CB -0.578 40.269 40.800 0.079 0.000 0.956 251 D HN 0.555 8.938 8.370 0.044 0.013 0.448 252 D N -0.081 120.396 120.400 0.128 0.000 2.092 252 D HA -0.269 nan 4.640 nan 0.000 0.193 252 D C 2.394 178.844 176.300 0.251 0.000 0.994 252 D CA 3.190 57.327 54.000 0.229 0.000 0.828 252 D CB -0.349 40.576 40.800 0.208 0.000 0.963 252 D HN -0.021 8.344 8.370 0.102 0.066 0.450 253 I N 0.289 120.953 120.570 0.157 0.000 2.127 253 I HA -0.633 nan 4.170 nan 0.000 0.241 253 I C 1.810 178.007 176.117 0.132 0.000 1.075 253 I CA 4.220 65.608 61.300 0.147 0.000 1.334 253 I CB -0.191 37.856 38.000 0.079 0.000 1.040 253 I HN -0.327 7.945 8.210 0.103 0.000 0.405 254 D N -0.655 119.800 120.400 0.092 0.000 2.116 254 D HA -0.316 nan 4.640 nan 0.000 0.193 254 D C 2.796 179.135 176.300 0.066 0.000 0.998 254 D CA 3.658 57.698 54.000 0.067 0.000 0.836 254 D CB -0.684 40.145 40.800 0.049 0.000 0.951 254 D HN 0.285 8.704 8.370 0.083 0.000 0.449 255 G N -0.682 108.166 108.800 0.080 0.000 2.459 255 G HA2 -0.295 nan 3.960 nan 0.000 0.217 255 G HA3 -0.295 nan 3.960 nan 0.000 0.217 255 G C 1.379 176.300 174.900 0.036 0.000 1.183 255 G CA 1.957 47.087 45.100 0.050 0.000 0.776 255 G HN 0.117 8.295 8.290 0.098 0.170 0.552 256 I N 1.373 122.010 120.570 0.112 0.000 2.406 256 I HA -0.219 nan 4.170 nan 0.000 0.249 256 I C 1.168 177.360 176.117 0.126 0.000 1.122 256 I CA 0.826 62.207 61.300 0.134 0.000 1.431 256 I CB 0.134 38.306 38.000 0.285 0.000 1.087 256 I HN -0.215 8.106 8.210 0.185 0.000 0.424 257 Q N -0.601 119.274 119.800 0.124 0.000 2.224 257 Q HA -0.365 nan 4.340 nan 0.000 0.203 257 Q C 2.742 178.762 176.000 0.034 0.000 0.970 257 Q CA 3.369 59.230 55.803 0.098 0.000 0.865 257 Q CB -0.257 28.535 28.738 0.091 0.000 0.922 257 Q HN 0.225 8.576 8.270 0.136 0.000 0.445 258 A N -1.726 121.094 122.820 -0.001 0.000 2.066 258 A HA -0.130 nan 4.320 nan 0.000 0.218 258 A C 0.908 178.430 177.584 -0.103 0.000 1.157 258 A CA 2.352 54.368 52.037 -0.036 0.000 0.670 258 A CB -0.605 18.374 19.000 -0.034 0.000 0.804 258 A HN -0.494 7.652 8.150 0.013 0.012 0.453 259 I N -3.588 116.869 120.570 -0.187 0.000 2.385 259 I HA -0.215 nan 4.170 nan 0.000 0.244 259 I C 1.294 177.079 176.117 -0.553 0.000 1.089 259 I CA 3.000 64.022 61.300 -0.464 0.000 1.410 259 I CB 0.816 38.337 38.000 -0.798 0.000 1.117 259 I HN -0.619 7.344 8.210 -0.127 0.171 0.429 260 Y N -4.695 115.631 120.300 0.043 0.000 2.467 260 Y HA -0.033 nan 4.550 nan 0.000 0.250 260 Y C 0.320 176.240 175.900 0.035 0.000 1.155 260 Y CA -0.312 57.815 58.100 0.045 0.000 1.249 260 Y CB 1.204 39.699 38.460 0.058 0.000 1.146 260 Y HN -0.185 8.034 8.280 -0.101 0.000 0.524 261 G N 0.342 109.213 108.800 0.118 0.000 2.632 261 G HA2 -0.371 nan 3.960 nan 0.000 0.224 261 G HA3 -0.371 nan 3.960 nan 0.000 0.224 261 G C -2.392 172.569 174.900 0.102 0.000 1.341 261 G CA -0.463 44.689 45.100 0.087 0.000 0.880 261 G HN -0.325 7.915 8.290 0.060 0.085 0.566 262 R N -1.184 119.361 120.500 0.076 0.000 2.856 262 R HA 0.329 nan 4.340 nan 0.000 0.258 262 R C -1.440 174.895 176.300 0.058 0.000 1.066 262 R CA -1.265 54.879 56.100 0.072 0.000 1.045 262 R CB 1.649 31.982 30.300 0.055 0.000 1.178 262 R HN -0.094 8.213 8.270 0.061 0.000 0.499 263 S N 1.850 117.582 115.700 0.053 0.000 2.343 263 S HA -0.166 nan 4.470 nan 0.000 0.155 263 S C -0.976 173.641 174.600 0.028 0.000 1.261 263 S CA 0.313 58.534 58.200 0.036 0.000 2.081 263 S CB -0.373 62.850 63.200 0.038 0.000 0.460 263 S HN 0.103 8.450 8.310 0.061 0.000 0.370 264 Q N 0.000 119.815 119.800 0.025 0.000 2.315 264 Q HA 0.000 nan 4.340 nan 0.000 0.214 264 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 264 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 264 Q HN 0.000 8.286 8.270 0.027 0.000 0.481