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 1vxe_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.071 176.094 -0.038 0.000 1.182 1 V CA 0.000 62.308 62.300 0.013 0.000 1.235 1 V CB 0.000 31.847 31.823 0.040 0.000 1.184 2 L N 3.971 125.131 121.223 -0.106 0.000 2.380 2 L HA 0.645 4.987 4.340 0.003 0.000 0.273 2 L C 1.279 178.075 176.870 -0.124 0.000 1.138 2 L CA 1.305 55.941 54.840 -0.341 0.000 0.832 2 L CB 1.371 42.765 42.059 -1.109 0.000 1.124 2 L HN 1.143 nan 8.230 nan 0.000 0.454 3 S N 1.216 116.856 115.700 -0.100 0.000 2.589 3 S HA 0.044 4.516 4.470 0.003 0.000 0.265 3 S C 1.068 175.733 174.600 0.109 0.000 1.342 3 S CA -0.188 58.023 58.200 0.018 0.000 1.005 3 S CB 0.707 63.904 63.200 -0.005 0.000 0.909 3 S HN 0.662 nan 8.310 nan 0.000 0.555 4 E N 1.756 122.054 120.200 0.163 0.000 2.085 4 E HA -0.013 4.339 4.350 0.003 0.000 0.194 4 E C 2.066 178.762 176.600 0.161 0.000 0.994 4 E CA 1.901 58.428 56.400 0.212 0.000 0.801 4 E CB -1.130 28.652 29.700 0.136 0.000 0.743 4 E HN 0.859 nan 8.360 nan 0.000 0.453 5 G N -0.057 108.792 108.800 0.081 0.000 2.422 5 G HA2 -0.250 3.712 3.960 0.003 0.000 0.218 5 G HA3 -0.250 3.712 3.960 0.003 0.000 0.218 5 G C 1.397 176.316 174.900 0.032 0.000 1.140 5 G CA 0.735 45.866 45.100 0.051 0.000 0.775 5 G HN 0.320 nan 8.290 nan 0.000 0.545 6 E N -0.486 119.698 120.200 -0.026 0.000 2.106 6 E HA -0.110 4.242 4.350 0.003 0.000 0.192 6 E C 2.109 178.653 176.600 -0.093 0.000 0.984 6 E CA 0.637 56.969 56.400 -0.113 0.000 0.806 6 E CB -0.184 29.368 29.700 -0.246 0.000 0.750 6 E HN 0.706 nan 8.360 nan 0.000 0.458 7 W N 1.295 122.614 121.300 0.032 0.000 2.402 7 W HA -0.144 4.521 4.660 0.009 0.000 0.286 7 W C 2.508 179.061 176.519 0.057 0.000 1.221 7 W CA 0.692 58.060 57.345 0.038 0.000 1.257 7 W CB 0.114 29.590 29.460 0.028 0.000 1.120 7 W HN 0.157 nan 8.180 nan 0.000 0.551 8 Q N 0.467 120.426 119.800 0.266 0.000 2.079 8 Q HA -0.190 4.152 4.340 0.003 0.000 0.200 8 Q C 2.083 178.199 176.000 0.193 0.000 0.974 8 Q CA 1.490 57.411 55.803 0.197 0.000 0.840 8 Q CB -0.371 28.441 28.738 0.123 0.000 0.898 8 Q HN 0.331 nan 8.270 nan 0.000 0.430 9 L N -0.470 120.839 121.223 0.144 0.000 2.083 9 L HA -0.174 4.167 4.340 0.003 0.000 0.209 9 L C 2.284 179.289 176.870 0.226 0.000 1.083 9 L CA 0.606 55.541 54.840 0.158 0.000 0.752 9 L CB -0.314 41.793 42.059 0.081 0.000 0.899 9 L HN 0.139 nan 8.230 nan 0.000 0.433 10 V N -0.077 119.964 119.914 0.211 0.000 2.307 10 V HA -0.255 3.867 4.120 0.003 0.000 0.245 10 V C 2.239 178.514 176.094 0.302 0.000 1.045 10 V CA 1.587 64.039 62.300 0.254 0.000 1.024 10 V CB -0.271 31.689 31.823 0.228 0.000 0.651 10 V HN 0.349 nan 8.190 nan 0.000 0.449 11 L N -0.836 120.568 121.223 0.301 0.000 2.313 11 L HA -0.084 4.258 4.340 0.003 0.000 0.214 11 L C 2.457 179.464 176.870 0.228 0.000 1.119 11 L CA 1.013 56.018 54.840 0.274 0.000 0.809 11 L CB -0.589 41.604 42.059 0.223 0.000 0.933 11 L HN 0.455 nan 8.230 nan 0.000 0.449 12 H N -0.570 118.580 119.070 0.134 0.000 2.357 12 H HA -0.143 4.414 4.556 0.002 0.000 0.301 12 H C 2.116 177.463 175.328 0.033 0.000 1.082 12 H CA 1.830 57.924 56.048 0.076 0.000 1.342 12 H CB 0.057 29.861 29.762 0.071 0.000 1.389 12 H HN 0.029 nan 8.280 nan 0.000 0.511 13 V N 0.310 120.231 119.914 0.012 0.000 2.548 13 V HA -0.162 3.959 4.120 0.003 0.000 0.249 13 V C 2.106 178.037 176.094 -0.272 0.000 1.055 13 V CA 1.649 63.853 62.300 -0.160 0.000 1.065 13 V CB -0.557 31.284 31.823 0.029 0.000 0.681 13 V HN 0.688 nan 8.190 nan 0.000 0.462 14 W N 0.468 121.654 121.300 -0.190 0.000 2.374 14 W HA -0.183 4.478 4.660 0.001 0.000 0.288 14 W C 2.298 178.673 176.519 -0.240 0.000 1.218 14 W CA 1.716 58.936 57.345 -0.208 0.000 1.245 14 W CB -0.282 29.116 29.460 -0.104 0.000 1.126 14 W HN 0.421 nan 8.180 nan 0.000 0.545 15 A N 0.837 123.548 122.820 -0.181 0.000 1.933 15 A HA -0.231 4.091 4.320 0.003 0.000 0.218 15 A C 2.023 179.391 177.584 -0.360 0.000 1.175 15 A CA 1.817 53.722 52.037 -0.219 0.000 0.628 15 A CB -0.629 18.281 19.000 -0.151 0.000 0.814 15 A HN 0.266 nan 8.150 nan 0.000 0.444 16 K N -0.361 119.750 120.400 -0.481 0.000 2.062 16 K HA -0.030 4.292 4.320 0.003 0.000 0.205 16 K C 1.883 178.126 176.600 -0.595 0.000 1.051 16 K CA 1.235 57.218 56.287 -0.506 0.000 0.941 16 K CB -0.572 31.544 32.500 -0.640 0.000 0.719 16 K HN 0.316 nan 8.250 nan 0.000 0.440 17 V N 2.481 121.825 119.914 -0.951 0.000 2.324 17 V HA -0.242 3.880 4.120 0.003 0.000 0.250 17 V C 1.936 177.476 176.094 -0.924 0.000 1.060 17 V CA 1.824 63.307 62.300 -1.361 0.000 1.042 17 V CB -0.535 30.210 31.823 -1.796 0.000 0.650 17 V HN 0.371 nan 8.190 nan 0.000 0.450 18 E N -0.116 119.655 120.200 -0.715 0.000 2.472 18 E HA -0.096 4.256 4.350 0.003 0.000 0.200 18 E C 2.118 178.580 176.600 -0.229 0.000 1.046 18 E CA 0.822 56.984 56.400 -0.396 0.000 0.871 18 E CB -0.190 29.348 29.700 -0.269 0.000 0.806 18 E HN 0.649 nan 8.360 nan 0.000 0.533 19 A N 1.229 123.920 122.820 -0.215 0.000 2.067 19 A HA -0.094 4.228 4.320 0.003 0.000 0.217 19 A C 0.921 178.477 177.584 -0.047 0.000 1.156 19 A CA 0.830 52.806 52.037 -0.101 0.000 0.683 19 A CB 0.384 19.342 19.000 -0.069 0.000 0.808 19 A HN 0.093 nan 8.150 nan 0.000 0.455 20 D N -1.333 119.047 120.400 -0.035 0.000 2.823 20 D HA 0.260 4.901 4.640 0.003 0.000 0.255 20 D C 0.606 176.969 176.300 0.104 0.000 1.257 20 D CA -0.234 53.800 54.000 0.056 0.000 0.803 20 D CB 0.231 41.097 40.800 0.109 0.000 1.384 20 D HN -0.132 nan 8.370 nan 0.000 0.541 21 V N 1.485 121.380 119.914 -0.030 0.000 2.343 21 V HA -0.166 3.956 4.120 0.003 0.000 0.247 21 V C 2.569 178.670 176.094 0.011 0.000 1.051 21 V CA 2.252 64.518 62.300 -0.057 0.000 1.036 21 V CB -0.627 31.158 31.823 -0.063 0.000 0.654 21 V HN 0.561 nan 8.190 nan 0.000 0.451 22 A N 0.475 123.302 122.820 0.010 0.000 1.898 22 A HA -0.061 4.261 4.320 0.003 0.000 0.216 22 A C 2.415 179.993 177.584 -0.011 0.000 1.181 22 A CA 1.891 53.928 52.037 0.000 0.000 0.620 22 A CB -1.164 17.833 19.000 -0.004 0.000 0.819 22 A HN 0.520 nan 8.150 nan 0.000 0.442 23 G N -1.437 107.358 108.800 -0.008 0.000 2.402 23 G HA2 -0.185 3.777 3.960 0.003 0.000 0.216 23 G HA3 -0.185 3.777 3.960 0.003 0.000 0.216 23 G C 1.395 176.224 174.900 -0.118 0.000 1.162 23 G CA 1.233 46.286 45.100 -0.078 0.000 0.777 23 G HN 0.672 nan 8.290 nan 0.000 0.539 24 H N 0.138 119.144 119.070 -0.107 0.000 2.357 24 H HA 0.035 4.593 4.556 0.002 0.000 0.301 24 H C 2.837 178.102 175.328 -0.104 0.000 1.082 24 H CA 1.473 57.451 56.048 -0.117 0.000 1.342 24 H CB -0.278 29.384 29.762 -0.167 0.000 1.389 24 H HN 0.345 nan 8.280 nan 0.000 0.511 25 G N 0.047 108.867 108.800 0.033 0.000 2.418 25 G HA2 -0.264 3.698 3.960 0.003 0.000 0.217 25 G HA3 -0.264 3.698 3.960 0.003 0.000 0.217 25 G C 1.606 176.456 174.900 -0.084 0.000 1.158 25 G CA 0.522 45.608 45.100 -0.023 0.000 0.771 25 G HN 0.250 nan 8.290 nan 0.000 0.545 26 Q N 0.673 120.419 119.800 -0.090 0.000 2.050 26 Q HA -0.080 4.262 4.340 0.003 0.000 0.202 26 Q C 2.303 178.212 176.000 -0.150 0.000 0.980 26 Q CA 1.392 57.117 55.803 -0.130 0.000 0.840 26 Q CB -0.492 28.181 28.738 -0.108 0.000 0.898 26 Q HN 0.374 nan 8.270 nan 0.000 0.424 27 D N -0.152 120.172 120.400 -0.127 0.000 2.117 27 D HA -0.087 4.555 4.640 0.003 0.000 0.197 27 D C 2.036 178.267 176.300 -0.115 0.000 0.987 27 D CA 0.691 54.619 54.000 -0.120 0.000 0.829 27 D CB -0.141 40.582 40.800 -0.127 0.000 0.961 27 D HN 0.247 nan 8.370 nan 0.000 0.460 28 I N 0.349 120.858 120.570 -0.100 0.000 2.163 28 I HA -0.225 3.947 4.170 0.003 0.000 0.240 28 I C 2.361 178.350 176.117 -0.213 0.000 1.081 28 I CA 0.735 61.980 61.300 -0.090 0.000 1.353 28 I CB -0.114 37.869 38.000 -0.029 0.000 1.054 28 I HN -0.029 nan 8.210 nan 0.000 0.407 29 L N 0.202 121.232 121.223 -0.322 0.000 2.093 29 L HA -0.203 4.138 4.340 0.003 0.000 0.208 29 L C 2.492 178.854 176.870 -0.847 0.000 1.085 29 L CA 1.346 55.772 54.840 -0.690 0.000 0.755 29 L CB -0.429 41.200 42.059 -0.717 0.000 0.904 29 L HN 0.232 nan 8.230 nan 0.000 0.435 30 I N -0.467 119.837 120.570 -0.444 0.000 2.226 30 I HA -0.290 3.882 4.170 0.003 0.000 0.245 30 I C 2.816 178.821 176.117 -0.186 0.000 1.100 30 I CA 0.886 62.033 61.300 -0.255 0.000 1.374 30 I CB -0.249 37.663 38.000 -0.146 0.000 1.057 30 I HN 0.224 nan 8.210 nan 0.000 0.413 31 R N 1.475 121.870 120.500 -0.176 0.000 2.083 31 R HA -0.211 4.131 4.340 0.003 0.000 0.237 31 R C 2.141 178.377 176.300 -0.107 0.000 1.137 31 R CA 1.779 57.797 56.100 -0.135 0.000 0.951 31 R CB -1.038 29.195 30.300 -0.113 0.000 0.851 31 R HN 0.277 nan 8.270 nan 0.000 0.434 32 L N -0.297 120.837 121.223 -0.148 0.000 2.012 32 L HA -0.082 4.260 4.340 0.003 0.000 0.210 32 L C 1.890 178.813 176.870 0.089 0.000 1.073 32 L CA 1.810 56.629 54.840 -0.035 0.000 0.748 32 L CB -0.659 41.316 42.059 -0.141 0.000 0.891 32 L HN 0.141 nan 8.230 nan 0.000 0.431 33 F N 0.147 120.092 119.950 -0.009 0.000 2.234 33 F HA -0.077 4.452 4.527 0.003 0.000 0.299 33 F C 2.396 178.160 175.800 -0.061 0.000 1.087 33 F CA 0.967 58.952 58.000 -0.026 0.000 1.340 33 F CB -0.957 38.004 39.000 -0.065 0.000 1.031 33 F HN 0.136 nan 8.300 nan 0.000 0.500 34 K N -0.481 119.966 120.400 0.079 0.000 2.167 34 K HA -0.019 4.303 4.320 0.003 0.000 0.203 34 K C 2.145 178.680 176.600 -0.108 0.000 1.052 34 K CA 1.217 57.494 56.287 -0.018 0.000 0.956 34 K CB -0.217 32.255 32.500 -0.047 0.000 0.735 34 K HN 0.093 nan 8.250 nan 0.000 0.451 35 S N -0.131 115.474 115.700 -0.159 0.000 2.395 35 S HA -0.030 4.442 4.470 0.003 0.000 0.225 35 S C 0.560 174.694 174.600 -0.776 0.000 1.027 35 S CA 0.690 58.651 58.200 -0.400 0.000 0.965 35 S CB 0.023 63.026 63.200 -0.328 0.000 0.812 35 S HN 0.311 nan 8.310 nan 0.000 0.482 36 H N 0.009 118.973 119.070 -0.177 0.000 2.380 36 H HA 0.250 4.807 4.556 0.001 0.000 0.231 36 H C -2.362 172.908 175.328 -0.097 0.000 1.415 36 H CA -1.572 54.315 56.048 -0.269 0.000 1.433 36 H CB 0.993 30.450 29.762 -0.509 0.000 1.544 36 H HN 0.165 nan 8.280 nan 0.000 0.503 37 P HA -0.190 nan 4.420 nan 0.000 0.221 37 P C 1.764 179.090 177.300 0.043 0.000 1.145 37 P CA 1.022 64.136 63.100 0.023 0.000 0.795 37 P CB 0.374 32.065 31.700 -0.014 0.000 0.775 38 E N 0.193 120.420 120.200 0.045 0.000 2.265 38 E HA -0.184 4.167 4.350 0.003 0.000 0.196 38 E C 1.341 177.992 176.600 0.084 0.000 0.996 38 E CA 2.010 58.463 56.400 0.088 0.000 0.832 38 E CB -1.508 28.279 29.700 0.144 0.000 0.756 38 E HN 0.328 nan 8.360 nan 0.000 0.491 39 T N -0.688 113.881 114.554 0.026 0.000 2.951 39 T HA -0.084 4.268 4.350 0.003 0.000 0.268 39 T C 1.941 176.839 174.700 0.332 0.000 1.073 39 T CA 0.818 62.990 62.100 0.120 0.000 1.134 39 T CB -0.312 68.689 68.868 0.221 0.000 0.884 39 T HN 0.125 nan 8.240 nan 0.000 0.479 40 L N 1.245 122.536 121.223 0.113 0.000 2.141 40 L HA 0.128 4.470 4.340 0.003 0.000 0.209 40 L C 2.349 179.235 176.870 0.028 0.000 1.094 40 L CA 1.651 56.352 54.840 -0.233 0.000 0.763 40 L CB -0.954 40.843 42.059 -0.437 0.000 0.908 40 L HN 0.087 nan 8.230 nan 0.000 0.437 41 E N -0.239 120.008 120.200 0.079 0.000 2.268 41 E HA -0.137 4.215 4.350 0.003 0.000 0.195 41 E C 1.942 178.600 176.600 0.096 0.000 0.995 41 E CA 0.557 57.008 56.400 0.084 0.000 0.836 41 E CB -0.077 29.677 29.700 0.092 0.000 0.763 41 E HN 0.318 nan 8.360 nan 0.000 0.491 42 K N -0.481 119.989 120.400 0.117 0.000 2.365 42 K HA -0.023 4.298 4.320 0.003 0.000 0.199 42 K C -0.045 176.436 176.600 -0.198 0.000 1.045 42 K CA 0.225 56.492 56.287 -0.033 0.000 0.962 42 K CB -0.120 32.339 32.500 -0.069 0.000 0.759 42 K HN 0.103 nan 8.250 nan 0.000 0.469 43 F N 1.423 121.382 119.950 0.015 0.000 2.334 43 F HA 0.104 4.632 4.527 0.002 0.000 0.365 43 F C 1.016 176.742 175.800 -0.122 0.000 1.124 43 F CA -0.680 57.282 58.000 -0.064 0.000 1.166 43 F CB 1.005 40.033 39.000 0.046 0.000 1.355 43 F HN -0.131 nan 8.300 nan 0.000 0.532 44 D N 1.103 121.499 120.400 -0.007 0.000 2.221 44 D HA -0.152 4.490 4.640 0.003 0.000 0.204 44 D C 2.202 178.460 176.300 -0.070 0.000 0.982 44 D CA 1.322 55.306 54.000 -0.026 0.000 0.857 44 D CB 0.049 40.822 40.800 -0.043 0.000 0.934 44 D HN 0.438 nan 8.370 nan 0.000 0.475 45 R N -1.090 119.271 120.500 -0.233 0.000 2.120 45 R HA -0.059 4.283 4.340 0.003 0.000 0.234 45 R C 0.974 177.062 176.300 -0.352 0.000 1.123 45 R CA 0.941 56.753 56.100 -0.481 0.000 0.975 45 R CB 0.027 29.679 30.300 -1.080 0.000 0.866 45 R HN 0.210 nan 8.270 nan 0.000 0.446 46 F N -1.088 118.935 119.950 0.121 0.000 2.746 46 F HA 0.258 4.787 4.527 0.003 0.000 0.313 46 F C 1.594 177.297 175.800 -0.160 0.000 1.095 46 F CA -0.471 57.491 58.000 -0.064 0.000 1.224 46 F CB 0.014 38.858 39.000 -0.259 0.000 1.060 46 F HN -0.241 nan 8.300 nan 0.000 0.584 47 K N 0.621 121.084 120.400 0.105 0.000 2.228 47 K HA -0.232 4.090 4.320 0.003 0.000 0.205 47 K C 2.066 178.689 176.600 0.039 0.000 1.045 47 K CA 1.853 58.165 56.287 0.042 0.000 0.931 47 K CB -0.262 32.280 32.500 0.070 0.000 0.727 47 K HN 0.446 nan 8.250 nan 0.000 0.458 48 H N -0.570 118.511 119.070 0.019 0.000 2.547 48 H HA 0.019 4.577 4.556 0.003 0.000 0.272 48 H C 0.124 175.464 175.328 0.020 0.000 0.989 48 H CA 0.152 56.210 56.048 0.017 0.000 1.214 48 H CB -0.483 29.291 29.762 0.020 0.000 1.389 48 H HN 0.067 nan 8.280 nan 0.000 0.577 49 L N 2.195 123.173 121.223 -0.409 0.000 2.315 49 L HA 0.107 4.449 4.340 0.003 0.000 0.283 49 L C 1.037 177.825 176.870 -0.138 0.000 1.089 49 L CA -0.319 54.327 54.840 -0.325 0.000 0.833 49 L CB 1.104 42.962 42.059 -0.335 0.000 1.170 49 L HN -0.034 nan 8.230 nan 0.000 0.442 50 K N 0.911 121.266 120.400 -0.075 0.000 2.287 50 K HA 0.142 4.464 4.320 0.003 0.000 0.199 50 K C 0.806 177.387 176.600 -0.031 0.000 1.061 50 K CA 0.544 56.808 56.287 -0.039 0.000 0.976 50 K CB 0.396 32.888 32.500 -0.014 0.000 0.898 50 K HN 0.722 nan 8.250 nan 0.000 0.492 51 T N -1.986 112.550 114.554 -0.030 0.000 2.950 51 T HA 0.273 4.624 4.350 0.003 0.000 0.288 51 T C 1.094 175.778 174.700 -0.026 0.000 1.035 51 T CA -0.740 61.346 62.100 -0.023 0.000 1.028 51 T CB 2.601 71.458 68.868 -0.017 0.000 1.109 51 T HN 0.105 nan 8.240 nan 0.000 0.514 52 E N 0.751 120.938 120.200 -0.023 0.000 2.110 52 E HA -0.136 4.215 4.350 0.003 0.000 0.193 52 E C 2.211 178.793 176.600 -0.030 0.000 0.988 52 E CA 1.339 57.723 56.400 -0.026 0.000 0.804 52 E CB -0.587 29.095 29.700 -0.030 0.000 0.745 52 E HN 0.786 nan 8.360 nan 0.000 0.458 53 A N 1.028 123.833 122.820 -0.025 0.000 1.908 53 A HA -0.244 4.078 4.320 0.003 0.000 0.218 53 A C 1.938 179.509 177.584 -0.021 0.000 1.181 53 A CA 1.773 53.797 52.037 -0.022 0.000 0.627 53 A CB -0.544 18.447 19.000 -0.016 0.000 0.818 53 A HN 0.387 nan 8.150 nan 0.000 0.445 54 E N -0.747 119.440 120.200 -0.021 0.000 2.106 54 E HA -0.159 4.193 4.350 0.003 0.000 0.192 54 E C 2.077 178.654 176.600 -0.038 0.000 0.984 54 E CA 1.352 57.739 56.400 -0.022 0.000 0.806 54 E CB -0.260 29.422 29.700 -0.029 0.000 0.750 54 E HN 0.668 nan 8.360 nan 0.000 0.458 55 M N 0.545 120.115 119.600 -0.049 0.000 2.132 55 M HA -0.155 4.327 4.480 0.003 0.000 0.263 55 M C 2.157 178.419 176.300 -0.063 0.000 1.065 55 M CA 1.408 56.671 55.300 -0.062 0.000 1.122 55 M CB -0.103 32.474 32.600 -0.038 0.000 1.365 55 M HN -0.079 nan 8.290 nan 0.000 0.411 56 K N 0.164 120.534 120.400 -0.050 0.000 2.147 56 K HA -0.098 4.224 4.320 0.003 0.000 0.205 56 K C 1.876 178.455 176.600 -0.034 0.000 1.049 56 K CA 1.370 57.628 56.287 -0.049 0.000 0.936 56 K CB -0.154 32.320 32.500 -0.044 0.000 0.722 56 K HN 0.306 nan 8.250 nan 0.000 0.446 57 A N 0.637 123.444 122.820 -0.020 0.000 2.123 57 A HA -0.004 4.318 4.320 0.003 0.000 0.214 57 A C 1.107 178.698 177.584 0.013 0.000 1.152 57 A CA 0.201 52.236 52.037 -0.002 0.000 0.728 57 A CB 0.068 19.072 19.000 0.006 0.000 0.814 57 A HN 0.158 nan 8.150 nan 0.000 0.464 58 S N -0.069 115.637 115.700 0.010 0.000 2.488 58 S HA 0.165 4.637 4.470 0.003 0.000 0.278 58 S C 0.942 175.568 174.600 0.043 0.000 1.259 58 S CA -0.027 58.201 58.200 0.046 0.000 1.061 58 S CB 0.802 64.028 63.200 0.044 0.000 0.910 58 S HN 0.465 nan 8.310 nan 0.000 0.491 59 E N 3.790 124.031 120.200 0.069 0.000 2.107 59 E HA -0.074 4.278 4.350 0.003 0.000 0.191 59 E C 1.325 177.989 176.600 0.106 0.000 0.982 59 E CA 1.443 57.884 56.400 0.067 0.000 0.809 59 E CB -0.143 29.594 29.700 0.062 0.000 0.756 59 E HN 0.833 nan 8.360 nan 0.000 0.459 60 D N -0.764 119.737 120.400 0.168 0.000 2.123 60 D HA -0.167 4.474 4.640 0.003 0.000 0.196 60 D C 1.788 178.282 176.300 0.324 0.000 0.992 60 D CA 0.866 55.025 54.000 0.265 0.000 0.833 60 D CB -0.130 40.872 40.800 0.338 0.000 0.954 60 D HN 0.222 nan 8.370 nan 0.000 0.455 61 L N 1.186 122.508 121.223 0.165 0.000 2.017 61 L HA -0.121 4.221 4.340 0.003 0.000 0.208 61 L C 2.144 178.951 176.870 -0.106 0.000 1.073 61 L CA 1.934 56.616 54.840 -0.263 0.000 0.745 61 L CB -0.876 40.907 42.059 -0.460 0.000 0.894 61 L HN -0.020 nan 8.230 nan 0.000 0.432 62 K N -0.309 120.066 120.400 -0.042 0.000 2.074 62 K HA -0.291 4.031 4.320 0.003 0.000 0.209 62 K C 2.308 178.928 176.600 0.033 0.000 1.048 62 K CA 2.023 58.298 56.287 -0.020 0.000 0.926 62 K CB -0.212 32.282 32.500 -0.009 0.000 0.713 62 K HN 0.369 nan 8.250 nan 0.000 0.444 63 K N -0.397 120.057 120.400 0.091 0.000 2.057 63 K HA -0.254 4.068 4.320 0.003 0.000 0.207 63 K C 2.141 178.841 176.600 0.166 0.000 1.049 63 K CA 1.980 58.341 56.287 0.124 0.000 0.931 63 K CB -0.272 32.319 32.500 0.152 0.000 0.714 63 K HN 0.286 nan 8.250 nan 0.000 0.440 64 H N -0.428 118.726 119.070 0.139 0.000 2.423 64 H HA 0.048 4.606 4.556 0.003 0.000 0.297 64 H C 1.799 177.182 175.328 0.092 0.000 1.075 64 H CA 1.778 57.932 56.048 0.176 0.000 1.342 64 H CB -0.380 29.590 29.762 0.347 0.000 1.395 64 H HN 0.400 nan 8.280 nan 0.000 0.530 65 G N -0.238 108.555 108.800 -0.012 0.000 2.440 65 G HA2 -0.242 3.720 3.960 0.003 0.000 0.218 65 G HA3 -0.242 3.720 3.960 0.003 0.000 0.218 65 G C 1.808 176.673 174.900 -0.058 0.000 1.154 65 G CA 1.208 46.263 45.100 -0.075 0.000 0.767 65 G HN 0.370 nan 8.290 nan 0.000 0.552 66 V N 0.926 120.826 119.914 -0.023 0.000 2.295 66 V HA -0.196 3.926 4.120 0.003 0.000 0.246 66 V C 3.148 179.234 176.094 -0.013 0.000 1.049 66 V CA 2.364 64.662 62.300 -0.004 0.000 1.024 66 V CB -1.033 30.800 31.823 0.017 0.000 0.648 66 V HN 0.390 nan 8.190 nan 0.000 0.447 67 T N 0.068 114.597 114.554 -0.043 0.000 2.684 67 T HA -0.186 4.166 4.350 0.003 0.000 0.267 67 T C 1.931 176.583 174.700 -0.080 0.000 1.036 67 T CA 1.789 63.859 62.100 -0.051 0.000 1.148 67 T CB -0.272 68.567 68.868 -0.048 0.000 0.863 67 T HN 0.289 nan 8.240 nan 0.000 0.436 68 V N 1.298 121.108 119.914 -0.174 0.000 2.358 68 V HA -0.060 4.061 4.120 0.003 0.000 0.246 68 V C 2.461 178.552 176.094 -0.005 0.000 1.047 68 V CA 1.353 63.599 62.300 -0.091 0.000 1.035 68 V CB -0.566 31.203 31.823 -0.090 0.000 0.658 68 V HN 0.447 nan 8.190 nan 0.000 0.452 69 L N -0.553 120.692 121.223 0.037 0.000 2.156 69 L HA -0.114 4.228 4.340 0.003 0.000 0.208 69 L C 2.572 179.567 176.870 0.209 0.000 1.095 69 L CA 1.528 56.471 54.840 0.171 0.000 0.770 69 L CB -0.875 41.274 42.059 0.149 0.000 0.914 69 L HN 0.366 nan 8.230 nan 0.000 0.439 70 T N 0.093 114.710 114.554 0.105 0.000 2.777 70 T HA -0.123 4.229 4.350 0.003 0.000 0.266 70 T C 2.025 176.751 174.700 0.043 0.000 1.040 70 T CA 1.341 63.495 62.100 0.089 0.000 1.141 70 T CB -0.081 68.820 68.868 0.055 0.000 0.868 70 T HN 0.430 nan 8.240 nan 0.000 0.444 71 A N 1.213 124.042 122.820 0.015 0.000 1.898 71 A HA 0.008 4.330 4.320 0.003 0.000 0.216 71 A C 2.224 179.754 177.584 -0.091 0.000 1.181 71 A CA 1.210 53.239 52.037 -0.013 0.000 0.620 71 A CB -0.805 18.202 19.000 0.011 0.000 0.819 71 A HN 0.399 nan 8.150 nan 0.000 0.442 72 L N 0.227 121.363 121.223 -0.145 0.000 2.046 72 L HA -0.014 4.328 4.340 0.003 0.000 0.208 72 L C 2.405 178.974 176.870 -0.501 0.000 1.077 72 L CA 2.286 56.909 54.840 -0.362 0.000 0.747 72 L CB -1.141 40.675 42.059 -0.405 0.000 0.896 72 L HN 0.310 nan 8.230 nan 0.000 0.432 73 G N -0.957 107.614 108.800 -0.382 0.000 2.440 73 G HA2 -0.309 3.653 3.960 0.003 0.000 0.218 73 G HA3 -0.309 3.653 3.960 0.003 0.000 0.218 73 G C 1.610 176.343 174.900 -0.278 0.000 1.154 73 G CA 0.902 45.729 45.100 -0.455 0.000 0.767 73 G HN 0.643 nan 8.290 nan 0.000 0.552 74 A N 0.382 123.122 122.820 -0.132 0.000 1.972 74 A HA 0.066 4.388 4.320 0.003 0.000 0.219 74 A C 2.397 179.915 177.584 -0.111 0.000 1.169 74 A CA 1.271 53.257 52.037 -0.085 0.000 0.635 74 A CB -0.282 18.696 19.000 -0.036 0.000 0.810 74 A HN 0.412 nan 8.150 nan 0.000 0.446 75 I N -0.583 119.893 120.570 -0.157 0.000 2.193 75 I HA -0.204 3.968 4.170 0.003 0.000 0.240 75 I C 2.324 178.358 176.117 -0.138 0.000 1.084 75 I CA 0.947 62.179 61.300 -0.114 0.000 1.365 75 I CB -0.302 37.607 38.000 -0.152 0.000 1.064 75 I HN 0.268 nan 8.210 nan 0.000 0.410 76 L N 0.534 121.592 121.223 -0.275 0.000 2.079 76 L HA -0.240 4.102 4.340 0.003 0.000 0.210 76 L C 2.285 179.009 176.870 -0.244 0.000 1.081 76 L CA 1.535 56.238 54.840 -0.229 0.000 0.752 76 L CB -0.584 41.210 42.059 -0.442 0.000 0.896 76 L HN 0.206 nan 8.230 nan 0.000 0.433 77 K N -0.366 119.899 120.400 -0.225 0.000 2.439 77 K HA -0.081 4.241 4.320 0.003 0.000 0.197 77 K C 1.585 178.065 176.600 -0.199 0.000 1.041 77 K CA 0.458 56.643 56.287 -0.170 0.000 0.970 77 K CB 0.132 32.574 32.500 -0.098 0.000 0.773 77 K HN 0.093 nan 8.250 nan 0.000 0.479 78 K N 0.892 121.170 120.400 -0.204 0.000 2.444 78 K HA 0.042 4.363 4.320 0.003 0.000 0.193 78 K C -0.255 176.136 176.600 -0.348 0.000 1.024 78 K CA 0.216 56.397 56.287 -0.177 0.000 1.077 78 K CB 0.279 32.748 32.500 -0.052 0.000 0.833 78 K HN 0.038 nan 8.250 nan 0.000 0.517 79 K N 0.381 120.343 120.400 -0.730 0.000 3.490 79 K HA -0.253 4.068 4.320 0.003 0.000 0.273 79 K C 0.677 176.682 176.600 -0.991 0.000 0.916 79 K CA 0.343 55.647 56.287 -1.640 0.000 0.718 79 K CB -1.963 29.668 32.500 -1.448 0.000 1.477 79 K HN 0.511 nan 8.250 nan 0.000 0.452 80 G N -0.228 108.233 108.800 -0.565 0.000 2.212 80 G HA2 -0.357 3.604 3.960 0.003 0.000 0.266 80 G HA3 -0.357 3.604 3.960 0.003 0.000 0.266 80 G C -0.062 174.296 174.900 -0.902 0.000 0.978 80 G CA 0.780 45.514 45.100 -0.610 0.000 0.632 80 G HN 0.701 nan 8.290 nan 0.000 0.537 81 H N 0.646 119.483 119.070 -0.388 0.000 2.638 81 H HA 0.402 4.961 4.556 0.004 0.000 0.232 81 H C 1.392 176.614 175.328 -0.177 0.000 1.756 81 H CA 0.333 56.224 56.048 -0.262 0.000 1.234 81 H CB -0.397 29.261 29.762 -0.173 0.000 1.616 81 H HN 0.777 nan 8.280 nan 0.000 0.510 82 H N -0.165 118.904 119.070 -0.001 0.000 2.487 82 H HA 0.073 4.630 4.556 0.002 0.000 0.290 82 H C 0.800 176.140 175.328 0.020 0.000 1.081 82 H CA -0.141 55.908 56.048 0.001 0.000 1.116 82 H CB 0.575 30.333 29.762 -0.007 0.000 1.560 82 H HN 0.511 nan 8.280 nan 0.000 0.548 83 E N 1.572 121.877 120.200 0.176 0.000 2.110 83 E HA -0.145 4.207 4.350 0.003 0.000 0.193 83 E C 1.946 178.607 176.600 0.101 0.000 0.988 83 E CA 1.087 57.577 56.400 0.151 0.000 0.804 83 E CB -0.280 29.473 29.700 0.088 0.000 0.745 83 E HN 0.482 nan 8.360 nan 0.000 0.458 84 A N 1.176 124.043 122.820 0.079 0.000 2.015 84 A HA -0.132 4.189 4.320 0.003 0.000 0.219 84 A C 1.811 179.429 177.584 0.057 0.000 1.163 84 A CA 1.436 53.507 52.037 0.056 0.000 0.646 84 A CB -0.219 18.805 19.000 0.040 0.000 0.806 84 A HN 0.171 nan 8.150 nan 0.000 0.448 85 E N -0.893 119.350 120.200 0.071 0.000 2.250 85 E HA 0.112 4.464 4.350 0.003 0.000 0.192 85 E C 1.757 178.389 176.600 0.053 0.000 0.986 85 E CA 0.347 56.781 56.400 0.056 0.000 0.849 85 E CB -0.104 29.626 29.700 0.049 0.000 0.797 85 E HN 0.569 nan 8.360 nan 0.000 0.482 86 L N 0.741 122.000 121.223 0.060 0.000 2.209 86 L HA -0.021 4.320 4.340 0.003 0.000 0.207 86 L C 2.001 178.882 176.870 0.019 0.000 1.094 86 L CA 1.066 55.918 54.840 0.019 0.000 0.790 86 L CB 0.014 42.063 42.059 -0.017 0.000 0.932 86 L HN -0.023 nan 8.230 nan 0.000 0.447 87 K N 0.111 120.534 120.400 0.040 0.000 2.097 87 K HA -0.028 4.294 4.320 0.003 0.000 0.205 87 K C -0.865 175.756 176.600 0.035 0.000 1.050 87 K CA 1.239 57.547 56.287 0.034 0.000 0.938 87 K CB -1.569 30.953 32.500 0.037 0.000 0.718 87 K HN 0.200 nan 8.250 nan 0.000 0.442 88 P HA -0.116 nan 4.420 nan 0.000 0.217 88 P C 1.378 178.729 177.300 0.084 0.000 1.150 88 P CA 0.803 63.935 63.100 0.054 0.000 0.832 88 P CB 0.037 31.772 31.700 0.059 0.000 0.787 89 L N -0.340 120.931 121.223 0.081 0.000 2.017 89 L HA -0.136 4.206 4.340 0.003 0.000 0.208 89 L C 2.317 179.253 176.870 0.110 0.000 1.073 89 L CA 2.122 57.017 54.840 0.092 0.000 0.745 89 L CB -1.361 40.707 42.059 0.015 0.000 0.894 89 L HN -0.118 nan 8.230 nan 0.000 0.432 90 A N -1.353 121.503 122.820 0.060 0.000 1.898 90 A HA -0.235 4.087 4.320 0.003 0.000 0.216 90 A C 2.145 179.772 177.584 0.072 0.000 1.181 90 A CA 1.678 53.794 52.037 0.132 0.000 0.620 90 A CB -0.533 18.524 19.000 0.096 0.000 0.819 90 A HN 0.643 nan 8.150 nan 0.000 0.442 91 Q N 0.180 119.988 119.800 0.012 0.000 2.050 91 Q HA -0.163 4.179 4.340 0.003 0.000 0.202 91 Q C 2.497 178.423 176.000 -0.124 0.000 0.980 91 Q CA 2.036 57.792 55.803 -0.078 0.000 0.840 91 Q CB -0.370 28.344 28.738 -0.040 0.000 0.898 91 Q HN 0.843 nan 8.270 nan 0.000 0.424 92 S N 0.025 115.717 115.700 -0.013 0.000 2.383 92 S HA -0.170 4.301 4.470 0.003 0.000 0.227 92 S C 1.585 176.083 174.600 -0.169 0.000 1.026 92 S CA 1.218 59.354 58.200 -0.106 0.000 0.981 92 S CB -0.376 62.855 63.200 0.051 0.000 0.818 92 S HN 0.390 nan 8.310 nan 0.000 0.472 93 H N 1.579 120.641 119.070 -0.014 0.000 2.470 93 H HA 0.450 5.008 4.556 0.003 0.000 0.289 93 H C 2.392 177.604 175.328 -0.194 0.000 1.033 93 H CA 0.929 57.030 56.048 0.088 0.000 1.331 93 H CB -0.493 29.409 29.762 0.234 0.000 1.414 93 H HN 0.574 nan 8.280 nan 0.000 0.545 94 A N -0.119 122.419 122.820 -0.469 0.000 1.854 94 A HA -0.127 4.195 4.320 0.003 0.000 0.214 94 A C 2.394 179.295 177.584 -1.138 0.000 1.192 94 A CA 2.040 53.342 52.037 -1.226 0.000 0.611 94 A CB -0.761 17.177 19.000 -1.770 0.000 0.832 94 A HN 0.530 nan 8.150 nan 0.000 0.442 95 T N -3.524 110.542 114.554 -0.813 0.000 3.037 95 T HA 0.162 4.514 4.350 0.003 0.000 0.252 95 T C 1.630 176.130 174.700 -0.333 0.000 1.073 95 T CA 1.195 62.956 62.100 -0.566 0.000 1.091 95 T CB 0.152 68.815 68.868 -0.343 0.000 0.935 95 T HN 0.453 nan 8.240 nan 0.000 0.488 96 K N -0.366 119.777 120.400 -0.428 0.000 2.273 96 K HA 0.114 4.436 4.320 0.003 0.000 0.206 96 K C 2.038 178.356 176.600 -0.471 0.000 1.072 96 K CA 0.070 56.082 56.287 -0.457 0.000 0.953 96 K CB 0.200 32.332 32.500 -0.613 0.000 1.043 96 K HN 0.251 nan 8.250 nan 0.000 0.477 97 H N 1.851 120.788 119.070 -0.222 0.000 2.535 97 H HA 0.136 4.694 4.556 0.003 0.000 0.273 97 H C -0.208 175.011 175.328 -0.182 0.000 0.983 97 H CA 0.672 56.574 56.048 -0.243 0.000 1.238 97 H CB 0.359 29.880 29.762 -0.401 0.000 1.412 97 H HN 0.150 nan 8.280 nan 0.000 0.562 98 K N 0.577 120.897 120.400 -0.133 0.000 3.393 98 K HA -0.139 4.182 4.320 0.003 0.000 0.272 98 K C -0.652 175.917 176.600 -0.052 0.000 1.004 98 K CA 0.323 56.555 56.287 -0.091 0.000 0.764 98 K CB -2.043 30.434 32.500 -0.038 0.000 1.373 98 K HN 0.222 nan 8.250 nan 0.000 0.458 99 I N 1.596 122.168 120.570 0.004 0.000 2.330 99 I HA 0.232 4.404 4.170 0.003 0.000 0.289 99 I C -1.842 174.311 176.117 0.059 0.000 1.001 99 I CA -2.751 58.575 61.300 0.043 0.000 1.193 99 I CB 0.833 38.979 38.000 0.244 0.000 1.345 99 I HN -0.059 nan 8.210 nan 0.000 0.461 100 P HA 0.145 nan 4.420 nan 0.000 0.269 100 P C 1.329 178.559 177.300 -0.117 0.000 1.209 100 P CA -0.311 62.686 63.100 -0.172 0.000 0.776 100 P CB 1.048 32.477 31.700 -0.452 0.000 0.876 101 I N 2.159 122.656 120.570 -0.122 0.000 2.248 101 I HA -0.253 3.919 4.170 0.003 0.000 0.248 101 I C 2.064 178.056 176.117 -0.209 0.000 1.107 101 I CA 1.922 63.069 61.300 -0.254 0.000 1.373 101 I CB -1.052 36.775 38.000 -0.289 0.000 1.055 101 I HN 0.529 nan 8.210 nan 0.000 0.418 102 K N 0.563 120.841 120.400 -0.204 0.000 2.147 102 K HA -0.217 4.105 4.320 0.003 0.000 0.205 102 K C 2.135 178.370 176.600 -0.608 0.000 1.049 102 K CA 1.435 57.509 56.287 -0.356 0.000 0.936 102 K CB -0.208 32.135 32.500 -0.261 0.000 0.722 102 K HN 0.115 nan 8.250 nan 0.000 0.446 103 Y N 0.961 120.970 120.300 -0.485 0.000 2.293 103 Y HA -0.067 4.484 4.550 0.001 0.000 0.291 103 Y C 1.823 177.624 175.900 -0.164 0.000 1.137 103 Y CA 0.580 58.494 58.100 -0.310 0.000 1.202 103 Y CB -0.461 38.036 38.460 0.061 0.000 0.990 103 Y HN 0.026 nan 8.280 nan 0.000 0.537 104 L N -0.360 120.877 121.223 0.023 0.000 2.141 104 L HA -0.172 4.170 4.340 0.003 0.000 0.209 104 L C 2.423 179.300 176.870 0.013 0.000 1.094 104 L CA 1.433 56.306 54.840 0.055 0.000 0.763 104 L CB -0.506 41.534 42.059 -0.031 0.000 0.908 104 L HN 0.188 nan 8.230 nan 0.000 0.437 105 E N 0.588 120.707 120.200 -0.134 0.000 2.038 105 E HA -0.240 4.112 4.350 0.003 0.000 0.195 105 E C 2.217 178.796 176.600 -0.036 0.000 1.000 105 E CA 1.557 57.887 56.400 -0.118 0.000 0.803 105 E CB -0.034 29.539 29.700 -0.211 0.000 0.750 105 E HN 0.309 nan 8.360 nan 0.000 0.448 106 F N 0.919 120.836 119.950 -0.055 0.000 2.126 106 F HA -0.147 4.379 4.527 -0.001 0.000 0.299 106 F C 2.411 178.191 175.800 -0.033 0.000 1.096 106 F CA 0.779 58.664 58.000 -0.192 0.000 1.255 106 F CB -0.789 37.901 39.000 -0.516 0.000 0.997 106 F HN 0.141 nan 8.300 nan 0.000 0.479 107 I N -0.893 119.792 120.570 0.191 0.000 2.439 107 I HA -0.252 3.920 4.170 0.003 0.000 0.251 107 I C 2.255 178.453 176.117 0.134 0.000 1.139 107 I CA 0.843 62.240 61.300 0.161 0.000 1.438 107 I CB -0.227 37.877 38.000 0.173 0.000 1.085 107 I HN -0.013 nan 8.210 nan 0.000 0.427 108 S N 0.646 116.426 115.700 0.133 0.000 2.370 108 S HA -0.254 4.217 4.470 0.003 0.000 0.226 108 S C 1.728 176.413 174.600 0.141 0.000 1.033 108 S CA 1.720 59.993 58.200 0.122 0.000 1.011 108 S CB -0.329 62.942 63.200 0.119 0.000 0.852 108 S HN 0.541 nan 8.310 nan 0.000 0.457 109 E N 1.080 121.375 120.200 0.159 0.000 2.106 109 E HA -0.060 4.292 4.350 0.003 0.000 0.192 109 E C 2.323 179.033 176.600 0.183 0.000 0.984 109 E CA 0.927 57.434 56.400 0.178 0.000 0.806 109 E CB -0.233 29.588 29.700 0.202 0.000 0.750 109 E HN 0.523 nan 8.360 nan 0.000 0.458 110 A N 0.987 123.902 122.820 0.158 0.000 1.898 110 A HA -0.151 4.171 4.320 0.003 0.000 0.216 110 A C 2.149 179.821 177.584 0.146 0.000 1.181 110 A CA 0.953 53.066 52.037 0.128 0.000 0.620 110 A CB -0.477 18.565 19.000 0.070 0.000 0.819 110 A HN 0.132 nan 8.150 nan 0.000 0.442 111 I N -0.437 120.211 120.570 0.130 0.000 2.179 111 I HA -0.251 3.921 4.170 0.003 0.000 0.242 111 I C 2.268 178.462 176.117 0.127 0.000 1.088 111 I CA 1.365 62.737 61.300 0.121 0.000 1.357 111 I CB -0.286 37.784 38.000 0.118 0.000 1.051 111 I HN 0.284 nan 8.210 nan 0.000 0.409 112 I N -0.041 120.639 120.570 0.184 0.000 2.361 112 I HA -0.341 3.831 4.170 0.003 0.000 0.251 112 I C 2.592 178.870 176.117 0.268 0.000 1.133 112 I CA 1.474 62.935 61.300 0.268 0.000 1.413 112 I CB -0.472 37.713 38.000 0.308 0.000 1.073 112 I HN 0.300 nan 8.210 nan 0.000 0.424 113 H N 0.279 119.440 119.070 0.152 0.000 2.326 113 H HA -0.115 4.442 4.556 0.001 0.000 0.301 113 H C 2.144 177.543 175.328 0.119 0.000 1.081 113 H CA 1.820 57.952 56.048 0.140 0.000 1.334 113 H CB 0.067 29.881 29.762 0.086 0.000 1.385 113 H HN 0.035 nan 8.280 nan 0.000 0.504 114 V N 0.679 120.686 119.914 0.155 0.000 2.427 114 V HA -0.202 3.920 4.120 0.003 0.000 0.248 114 V C 2.569 178.637 176.094 -0.043 0.000 1.051 114 V CA 1.505 63.836 62.300 0.051 0.000 1.048 114 V CB -0.505 31.355 31.823 0.062 0.000 0.666 114 V HN 0.430 nan 8.190 nan 0.000 0.456 115 L N -0.412 120.755 121.223 -0.094 0.000 2.083 115 L HA -0.223 4.119 4.340 0.003 0.000 0.209 115 L C 2.568 179.288 176.870 -0.250 0.000 1.083 115 L CA 2.082 56.730 54.840 -0.320 0.000 0.752 115 L CB -0.778 40.648 42.059 -1.055 0.000 0.899 115 L HN 0.462 nan 8.230 nan 0.000 0.433 116 H N -0.171 118.847 119.070 -0.086 0.000 2.357 116 H HA -0.120 4.440 4.556 0.007 0.000 0.301 116 H C 2.381 177.680 175.328 -0.049 0.000 1.082 116 H CA 1.811 57.940 56.048 0.135 0.000 1.342 116 H CB 0.185 30.030 29.762 0.138 0.000 1.389 116 H HN 0.157 nan 8.280 nan 0.000 0.511 117 S N 0.072 115.649 115.700 -0.204 0.000 2.382 117 S HA -0.080 4.392 4.470 0.003 0.000 0.228 117 S C 2.002 176.418 174.600 -0.307 0.000 1.027 117 S CA 1.244 59.297 58.200 -0.245 0.000 0.991 117 S CB -0.035 63.061 63.200 -0.173 0.000 0.823 117 S HN 0.457 nan 8.310 nan 0.000 0.469 118 R N -0.026 120.250 120.500 -0.373 0.000 2.223 118 R HA 0.137 4.478 4.340 0.003 0.000 0.198 118 R C 0.060 175.828 176.300 -0.886 0.000 0.984 118 R CA 0.655 56.367 56.100 -0.647 0.000 1.018 118 R CB 0.199 30.023 30.300 -0.792 0.000 0.945 118 R HN 0.452 nan 8.270 nan 0.000 0.479 119 H N -0.508 118.487 119.070 -0.126 0.000 2.712 119 H HA 0.166 4.723 4.556 0.002 0.000 0.226 119 H C -2.056 173.260 175.328 -0.021 0.000 1.422 119 H CA -1.673 54.335 56.048 -0.066 0.000 1.270 119 H CB 1.088 30.814 29.762 -0.060 0.000 1.891 119 H HN 0.007 nan 8.280 nan 0.000 0.518 120 P HA -0.215 nan 4.420 nan 0.000 0.214 120 P C 1.920 179.262 177.300 0.070 0.000 1.172 120 P CA 1.956 65.017 63.100 -0.065 0.000 0.925 120 P CB -0.178 31.445 31.700 -0.128 0.000 0.793 121 G N -0.449 108.390 108.800 0.065 0.000 2.475 121 G HA2 -0.230 3.732 3.960 0.003 0.000 0.220 121 G HA3 -0.230 3.732 3.960 0.003 0.000 0.220 121 G C 1.202 176.185 174.900 0.138 0.000 1.125 121 G CA 1.012 46.164 45.100 0.086 0.000 0.755 121 G HN 0.268 nan 8.290 nan 0.000 0.565 122 D N -1.264 119.255 120.400 0.198 0.000 2.363 122 D HA 0.132 4.774 4.640 0.003 0.000 0.214 122 D C -0.433 176.075 176.300 0.348 0.000 1.093 122 D CA -0.225 53.926 54.000 0.251 0.000 0.837 122 D CB 0.433 41.360 40.800 0.212 0.000 0.948 122 D HN 0.238 nan 8.370 nan 0.000 0.507 123 F N 1.075 121.082 119.950 0.094 0.000 2.577 123 F HA 0.386 4.916 4.527 0.006 0.000 0.342 123 F C 0.718 176.586 175.800 0.113 0.000 1.479 123 F CA -0.801 57.261 58.000 0.104 0.000 1.110 123 F CB 0.459 39.529 39.000 0.118 0.000 1.306 123 F HN -0.242 nan 8.300 nan 0.000 0.554 124 G N 0.494 109.281 108.800 -0.022 0.000 2.508 124 G HA2 0.382 4.344 3.960 0.003 0.000 0.278 124 G HA3 0.382 4.344 3.960 0.003 0.000 0.278 124 G C 1.092 175.877 174.900 -0.190 0.000 1.389 124 G CA -0.007 45.061 45.100 -0.053 0.000 1.050 124 G HN 0.476 nan 8.290 nan 0.000 0.522 125 A N -0.386 122.360 122.820 -0.123 0.000 1.940 125 A HA -0.093 4.229 4.320 0.003 0.000 0.219 125 A C 1.947 179.434 177.584 -0.161 0.000 1.176 125 A CA 2.487 54.439 52.037 -0.142 0.000 0.631 125 A CB -0.635 18.317 19.000 -0.081 0.000 0.814 125 A HN 0.613 nan 8.150 nan 0.000 0.446 126 D N 0.154 120.480 120.400 -0.124 0.000 2.194 126 D HA 0.166 4.807 4.640 0.003 0.000 0.204 126 D C 1.823 178.046 176.300 -0.128 0.000 0.964 126 D CA 1.023 54.959 54.000 -0.106 0.000 0.846 126 D CB -0.446 40.314 40.800 -0.066 0.000 0.962 126 D HN 0.394 nan 8.370 nan 0.000 0.490 127 A N 0.669 123.396 122.820 -0.156 0.000 1.898 127 A HA -0.249 4.073 4.320 0.003 0.000 0.216 127 A C 2.199 179.576 177.584 -0.345 0.000 1.181 127 A CA 1.574 53.524 52.037 -0.145 0.000 0.620 127 A CB -0.826 18.156 19.000 -0.030 0.000 0.819 127 A HN 0.236 nan 8.150 nan 0.000 0.442 128 Q N -0.611 118.738 119.800 -0.752 0.000 2.096 128 Q HA -0.170 4.171 4.340 0.003 0.000 0.204 128 Q C 2.084 177.945 176.000 -0.232 0.000 0.982 128 Q CA 1.765 57.132 55.803 -0.727 0.000 0.850 128 Q CB -0.500 27.844 28.738 -0.657 0.000 0.901 128 Q HN 0.619 nan 8.270 nan 0.000 0.422 129 G N 0.143 108.833 108.800 -0.184 0.000 2.418 129 G HA2 -0.237 3.724 3.960 0.003 0.000 0.217 129 G HA3 -0.237 3.724 3.960 0.003 0.000 0.217 129 G C 1.439 176.282 174.900 -0.095 0.000 1.158 129 G CA 0.937 45.972 45.100 -0.108 0.000 0.771 129 G HN 0.496 nan 8.290 nan 0.000 0.545 130 A N 0.216 122.974 122.820 -0.103 0.000 1.898 130 A HA 0.029 4.351 4.320 0.003 0.000 0.216 130 A C 2.315 179.842 177.584 -0.096 0.000 1.181 130 A CA 2.210 54.173 52.037 -0.123 0.000 0.620 130 A CB -0.358 18.583 19.000 -0.099 0.000 0.819 130 A HN 0.383 nan 8.150 nan 0.000 0.442 131 M N 0.401 120.014 119.600 0.021 0.000 2.159 131 M HA -0.109 4.373 4.480 0.003 0.000 0.263 131 M C 1.665 178.008 176.300 0.072 0.000 1.063 131 M CA 2.097 57.471 55.300 0.124 0.000 1.110 131 M CB -0.845 31.987 32.600 0.387 0.000 1.374 131 M HN 0.508 nan 8.290 nan 0.000 0.411 132 N N -0.117 118.612 118.700 0.049 0.000 2.084 132 N HA -0.157 4.585 4.740 0.003 0.000 0.190 132 N C 1.513 177.020 175.510 -0.004 0.000 1.030 132 N CA 1.735 54.806 53.050 0.034 0.000 0.849 132 N CB -0.056 38.443 38.487 0.019 0.000 1.012 132 N HN 0.398 nan 8.380 nan 0.000 0.423 133 K N -0.200 120.167 120.400 -0.056 0.000 2.063 133 K HA -0.115 4.206 4.320 0.003 0.000 0.208 133 K C 2.016 178.556 176.600 -0.100 0.000 1.048 133 K CA 1.293 57.525 56.287 -0.091 0.000 0.928 133 K CB -0.255 32.150 32.500 -0.158 0.000 0.713 133 K HN 0.283 nan 8.250 nan 0.000 0.442 134 A N 1.374 124.107 122.820 -0.144 0.000 1.898 134 A HA -0.115 4.207 4.320 0.003 0.000 0.216 134 A C 2.112 179.730 177.584 0.056 0.000 1.181 134 A CA 1.202 53.175 52.037 -0.106 0.000 0.620 134 A CB -0.566 18.359 19.000 -0.124 0.000 0.819 134 A HN 0.158 nan 8.150 nan 0.000 0.442 135 L N -0.621 120.629 121.223 0.045 0.000 2.141 135 L HA -0.159 4.183 4.340 0.003 0.000 0.209 135 L C 2.503 179.467 176.870 0.156 0.000 1.094 135 L CA 1.219 56.118 54.840 0.098 0.000 0.763 135 L CB -0.575 41.528 42.059 0.073 0.000 0.908 135 L HN 0.483 nan 8.230 nan 0.000 0.437 136 E N 0.136 120.386 120.200 0.083 0.000 2.072 136 E HA -0.249 4.103 4.350 0.003 0.000 0.191 136 E C 2.119 178.760 176.600 0.069 0.000 0.985 136 E CA 1.008 57.441 56.400 0.057 0.000 0.801 136 E CB -0.158 29.554 29.700 0.021 0.000 0.750 136 E HN 0.260 nan 8.360 nan 0.000 0.452 137 L N 0.855 122.140 121.223 0.102 0.000 2.046 137 L HA -0.149 4.193 4.340 0.003 0.000 0.208 137 L C 2.133 179.110 176.870 0.179 0.000 1.077 137 L CA 1.467 56.399 54.840 0.154 0.000 0.747 137 L CB -0.580 41.618 42.059 0.230 0.000 0.896 137 L HN 0.061 nan 8.230 nan 0.000 0.432 138 F N 0.446 120.390 119.950 -0.011 0.000 2.095 138 F HA -0.227 4.300 4.527 0.001 0.000 0.298 138 F C 2.573 178.290 175.800 -0.138 0.000 1.104 138 F CA 1.857 59.766 58.000 -0.152 0.000 1.232 138 F CB -0.375 38.538 39.000 -0.145 0.000 0.987 138 F HN 0.009 nan 8.300 nan 0.000 0.475 139 R N 0.358 120.757 120.500 -0.168 0.000 2.075 139 R HA -0.162 4.180 4.340 0.003 0.000 0.232 139 R C 2.464 178.609 176.300 -0.260 0.000 1.126 139 R CA 1.552 57.466 56.100 -0.310 0.000 0.963 139 R CB -0.486 29.741 30.300 -0.121 0.000 0.858 139 R HN 0.323 nan 8.270 nan 0.000 0.435 140 K N 0.755 121.079 120.400 -0.126 0.000 2.057 140 K HA -0.172 4.150 4.320 0.003 0.000 0.207 140 K C 1.153 177.698 176.600 -0.093 0.000 1.049 140 K CA 1.877 58.113 56.287 -0.084 0.000 0.931 140 K CB 0.047 32.535 32.500 -0.019 0.000 0.714 140 K HN 0.023 nan 8.250 nan 0.000 0.440 141 D N 0.800 121.152 120.400 -0.081 0.000 2.149 141 D HA -0.086 4.555 4.640 0.003 0.000 0.201 141 D C 1.968 178.185 176.300 -0.138 0.000 0.972 141 D CA 0.638 54.611 54.000 -0.045 0.000 0.835 141 D CB 0.010 40.861 40.800 0.086 0.000 0.966 141 D HN 0.197 nan 8.370 nan 0.000 0.476 142 I N 1.187 121.572 120.570 -0.308 0.000 2.226 142 I HA -0.208 3.964 4.170 0.003 0.000 0.245 142 I C 2.375 178.310 176.117 -0.303 0.000 1.100 142 I CA 0.724 61.807 61.300 -0.362 0.000 1.374 142 I CB -0.894 36.712 38.000 -0.657 0.000 1.057 142 I HN -0.101 nan 8.210 nan 0.000 0.413 143 A N 0.922 123.548 122.820 -0.324 0.000 1.933 143 A HA -0.134 4.188 4.320 0.003 0.000 0.218 143 A C 2.559 180.108 177.584 -0.058 0.000 1.175 143 A CA 1.897 53.786 52.037 -0.247 0.000 0.628 143 A CB -0.667 18.218 19.000 -0.192 0.000 0.814 143 A HN 0.429 nan 8.150 nan 0.000 0.444 144 A N -0.746 122.047 122.820 -0.044 0.000 1.969 144 A HA -0.088 4.233 4.320 0.003 0.000 0.218 144 A C 2.024 179.638 177.584 0.049 0.000 1.169 144 A CA 2.021 54.062 52.037 0.007 0.000 0.635 144 A CB -0.272 18.729 19.000 0.002 0.000 0.810 144 A HN 0.341 nan 8.150 nan 0.000 0.445 145 K N -1.102 119.334 120.400 0.062 0.000 2.103 145 K HA 0.018 4.340 4.320 0.003 0.000 0.204 145 K C 1.616 178.323 176.600 0.178 0.000 1.052 145 K CA 0.962 57.308 56.287 0.098 0.000 0.945 145 K CB -0.702 31.848 32.500 0.084 0.000 0.722 145 K HN 0.534 nan 8.250 nan 0.000 0.443 146 Y N 1.458 121.745 120.300 -0.021 0.000 2.128 146 Y HA -0.215 4.338 4.550 0.005 0.000 0.284 146 Y C 2.317 178.266 175.900 0.081 0.000 1.154 146 Y CA 1.478 59.595 58.100 0.028 0.000 1.149 146 Y CB -0.421 38.043 38.460 0.007 0.000 0.976 146 Y HN 0.059 nan 8.280 nan 0.000 0.505 147 K N 0.426 120.949 120.400 0.204 0.000 2.032 147 K HA -0.262 4.060 4.320 0.003 0.000 0.209 147 K C 2.200 178.855 176.600 0.091 0.000 1.048 147 K CA 1.837 58.196 56.287 0.120 0.000 0.927 147 K CB -0.281 32.261 32.500 0.070 0.000 0.712 147 K HN 0.383 nan 8.250 nan 0.000 0.441 148 E N 0.564 120.814 120.200 0.083 0.000 2.070 148 E HA -0.225 4.126 4.350 0.003 0.000 0.197 148 E C 1.835 178.476 176.600 0.068 0.000 1.004 148 E CA 1.439 57.876 56.400 0.060 0.000 0.805 148 E CB -0.083 29.649 29.700 0.053 0.000 0.744 148 E HN 0.395 nan 8.360 nan 0.000 0.451 149 L N -0.753 120.534 121.223 0.107 0.000 2.552 149 L HA 0.084 4.425 4.340 0.003 0.000 0.227 149 L C 1.414 178.379 176.870 0.159 0.000 1.146 149 L CA 0.554 55.484 54.840 0.150 0.000 0.858 149 L CB 0.145 42.302 42.059 0.164 0.000 0.969 149 L HN 0.511 nan 8.230 nan 0.000 0.451 150 G N -1.197 107.655 108.800 0.086 0.000 2.131 150 G HA2 -0.316 3.646 3.960 0.003 0.000 0.223 150 G HA3 -0.316 3.646 3.960 0.003 0.000 0.223 150 G C 0.173 174.949 174.900 -0.207 0.000 0.990 150 G CA -0.136 44.916 45.100 -0.079 0.000 0.671 150 G HN 0.345 nan 8.290 nan 0.000 0.521 151 Y N -0.342 119.925 120.300 -0.055 0.000 2.467 151 Y HA 0.376 4.928 4.550 0.002 0.000 0.250 151 Y C 1.588 177.534 175.900 0.076 0.000 1.155 151 Y CA 0.037 58.100 58.100 -0.061 0.000 1.249 151 Y CB 0.495 38.791 38.460 -0.274 0.000 1.146 151 Y HN 0.307 nan 8.280 nan 0.000 0.524 152 Q N 2.000 121.927 119.800 0.211 0.000 2.597 152 Q HA 0.299 4.640 4.340 0.003 0.000 0.291 152 Q C 0.251 176.321 176.000 0.117 0.000 1.304 152 Q CA 1.097 57.002 55.803 0.169 0.000 1.015 152 Q CB -0.852 27.937 28.738 0.085 0.000 1.354 152 Q HN 0.564 nan 8.270 nan 0.000 0.477 153 G N 0.000 108.895 108.800 0.159 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 153 G CA 0.000 45.154 45.100 0.089 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925