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 1jp6_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 YQ 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 0.000 176.068 176.094 -0.044 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.845 31.823 0.037 0.000 1.184 2 L N 3.424 124.591 121.223 -0.094 0.000 2.334 2 L HA 0.785 5.127 4.340 0.004 0.000 0.277 2 L C 1.088 177.898 176.870 -0.101 0.000 1.075 2 L CA 0.659 55.314 54.840 -0.309 0.000 0.804 2 L CB 1.738 43.186 42.059 -1.019 0.000 1.174 2 L HN 1.116 nan 8.230 nan 0.000 0.438 3 S N 0.586 116.236 115.700 -0.083 0.000 2.624 3 S HA 0.158 4.630 4.470 0.004 0.000 0.263 3 S C 0.977 175.657 174.600 0.134 0.000 1.287 3 S CA -0.357 57.866 58.200 0.039 0.000 0.990 3 S CB 0.932 64.137 63.200 0.007 0.000 0.950 3 S HN 0.630 nan 8.310 nan 0.000 0.561 4 E N 1.547 121.853 120.200 0.176 0.000 2.118 4 E HA -0.037 4.316 4.350 0.004 0.000 0.195 4 E C 2.038 178.740 176.600 0.169 0.000 0.992 4 E CA 1.939 58.470 56.400 0.219 0.000 0.804 4 E CB -1.160 28.621 29.700 0.134 0.000 0.741 4 E HN 0.854 nan 8.360 nan 0.000 0.458 5 G N 0.187 109.040 108.800 0.088 0.000 2.422 5 G HA2 -0.280 3.682 3.960 0.004 0.000 0.218 5 G HA3 -0.280 3.682 3.960 0.004 0.000 0.218 5 G C 1.411 176.334 174.900 0.039 0.000 1.146 5 G CA 0.854 45.985 45.100 0.053 0.000 0.769 5 G HN 0.363 nan 8.290 nan 0.000 0.547 6 E N -0.527 119.665 120.200 -0.012 0.000 2.106 6 E HA -0.109 4.244 4.350 0.004 0.000 0.192 6 E C 2.180 178.735 176.600 -0.075 0.000 0.984 6 E CA 0.578 56.918 56.400 -0.100 0.000 0.806 6 E CB -0.186 29.380 29.700 -0.223 0.000 0.750 6 E HN 0.709 nan 8.360 nan 0.000 0.458 7 W N 1.559 122.874 121.300 0.025 0.000 2.388 7 W HA -0.166 4.500 4.660 0.010 0.000 0.294 7 W C 2.601 179.148 176.519 0.046 0.000 1.212 7 W CA 0.844 58.207 57.345 0.030 0.000 1.271 7 W CB 0.034 29.509 29.460 0.024 0.000 1.126 7 W HN 0.143 nan 8.180 nan 0.000 0.535 8 Q N 0.557 120.522 119.800 0.276 0.000 2.084 8 Q HA -0.224 4.118 4.340 0.004 0.000 0.202 8 Q C 2.088 178.200 176.000 0.186 0.000 0.978 8 Q CA 1.760 57.678 55.803 0.191 0.000 0.844 8 Q CB -0.449 28.358 28.738 0.114 0.000 0.898 8 Q HN 0.343 nan 8.270 nan 0.000 0.426 9 L N -0.402 120.906 121.223 0.141 0.000 2.083 9 L HA -0.192 4.150 4.340 0.004 0.000 0.209 9 L C 2.358 179.354 176.870 0.211 0.000 1.083 9 L CA 0.756 55.682 54.840 0.144 0.000 0.752 9 L CB -0.390 41.708 42.059 0.065 0.000 0.899 9 L HN 0.154 nan 8.230 nan 0.000 0.433 10 V N 0.052 120.086 119.914 0.200 0.000 2.270 10 V HA -0.273 3.850 4.120 0.004 0.000 0.245 10 V C 2.335 178.603 176.094 0.291 0.000 1.043 10 V CA 1.670 64.114 62.300 0.239 0.000 1.014 10 V CB -0.364 31.582 31.823 0.204 0.000 0.645 10 V HN 0.337 nan 8.190 nan 0.000 0.447 11 L N -0.677 120.721 121.223 0.292 0.000 2.141 11 L HA -0.172 4.170 4.340 0.004 0.000 0.209 11 L C 2.577 179.596 176.870 0.249 0.000 1.094 11 L CA 1.675 56.674 54.840 0.266 0.000 0.763 11 L CB -0.806 41.378 42.059 0.208 0.000 0.908 11 L HN 0.445 nan 8.230 nan 0.000 0.437 12 H N -0.354 118.802 119.070 0.142 0.000 2.321 12 H HA -0.181 4.377 4.556 0.003 0.000 0.300 12 H C 2.143 177.508 175.328 0.061 0.000 1.087 12 H CA 2.036 58.139 56.048 0.091 0.000 1.319 12 H CB -0.100 29.709 29.762 0.078 0.000 1.379 12 H HN 0.044 nan 8.280 nan 0.000 0.501 13 V N 0.254 120.200 119.914 0.053 0.000 2.667 13 V HA -0.142 3.980 4.120 0.004 0.000 0.252 13 V C 2.055 178.047 176.094 -0.170 0.000 1.065 13 V CA 1.504 63.747 62.300 -0.095 0.000 1.083 13 V CB -0.542 31.345 31.823 0.108 0.000 0.692 13 V HN 0.681 nan 8.190 nan 0.000 0.468 14 W N 0.271 121.481 121.300 -0.150 0.000 2.467 14 W HA -0.095 4.566 4.660 0.003 0.000 0.275 14 W C 2.223 178.625 176.519 -0.195 0.000 1.239 14 W CA 1.278 58.523 57.345 -0.167 0.000 1.266 14 W CB -0.135 29.282 29.460 -0.071 0.000 1.112 14 W HN 0.411 nan 8.180 nan 0.000 0.576 15 A N 0.885 123.655 122.820 -0.084 0.000 1.933 15 A HA -0.210 4.112 4.320 0.004 0.000 0.218 15 A C 1.972 179.391 177.584 -0.274 0.000 1.175 15 A CA 1.491 53.445 52.037 -0.138 0.000 0.628 15 A CB -0.556 18.393 19.000 -0.086 0.000 0.814 15 A HN 0.070 nan 8.150 nan 0.000 0.444 16 K N -0.177 119.998 120.400 -0.375 0.000 2.097 16 K HA -0.016 4.306 4.320 0.004 0.000 0.205 16 K C 1.911 178.231 176.600 -0.467 0.000 1.050 16 K CA 1.197 57.253 56.287 -0.384 0.000 0.938 16 K CB -0.937 31.238 32.500 -0.542 0.000 0.718 16 K HN 0.359 nan 8.250 nan 0.000 0.442 17 V N 2.074 121.516 119.914 -0.787 0.000 2.407 17 V HA -0.185 3.938 4.120 0.004 0.000 0.248 17 V C 1.870 177.456 176.094 -0.847 0.000 1.055 17 V CA 1.596 63.173 62.300 -1.205 0.000 1.049 17 V CB -0.494 30.347 31.823 -1.636 0.000 0.662 17 V HN 0.369 nan 8.190 nan 0.000 0.455 18 E N 0.216 120.041 120.200 -0.625 0.000 2.515 18 E HA -0.039 4.313 4.350 0.004 0.000 0.201 18 E C 2.022 178.500 176.600 -0.203 0.000 1.071 18 E CA 0.759 56.947 56.400 -0.353 0.000 0.880 18 E CB -0.132 29.434 29.700 -0.224 0.000 0.828 18 E HN 0.622 nan 8.360 nan 0.000 0.540 19 A N 1.193 123.900 122.820 -0.188 0.000 2.169 19 A HA -0.057 4.266 4.320 0.004 0.000 0.212 19 A C 0.753 178.312 177.584 -0.041 0.000 1.153 19 A CA 0.566 52.551 52.037 -0.086 0.000 0.756 19 A CB 0.431 19.397 19.000 -0.058 0.000 0.813 19 A HN 0.077 nan 8.150 nan 0.000 0.471 20 D N -1.392 118.987 120.400 -0.035 0.000 3.250 20 D HA 0.209 4.851 4.640 0.004 0.000 0.252 20 D C 0.648 176.993 176.300 0.075 0.000 1.342 20 D CA -0.164 53.863 54.000 0.046 0.000 0.807 20 D CB 0.058 40.920 40.800 0.102 0.000 1.449 20 D HN -0.134 nan 8.370 nan 0.000 0.610 21 V N 1.156 121.042 119.914 -0.047 0.000 2.343 21 V HA -0.176 3.946 4.120 0.004 0.000 0.247 21 V C 2.610 178.694 176.094 -0.016 0.000 1.051 21 V CA 2.246 64.499 62.300 -0.078 0.000 1.036 21 V CB -0.712 31.065 31.823 -0.078 0.000 0.654 21 V HN 0.536 nan 8.190 nan 0.000 0.451 22 A N 0.601 123.416 122.820 -0.008 0.000 1.898 22 A HA -0.050 4.272 4.320 0.004 0.000 0.216 22 A C 2.426 179.995 177.584 -0.025 0.000 1.181 22 A CA 1.896 53.925 52.037 -0.014 0.000 0.620 22 A CB -1.211 17.781 19.000 -0.013 0.000 0.819 22 A HN 0.518 nan 8.150 nan 0.000 0.442 23 G N -1.251 107.535 108.800 -0.023 0.000 2.421 23 G HA2 -0.209 3.753 3.960 0.004 0.000 0.216 23 G HA3 -0.209 3.753 3.960 0.004 0.000 0.216 23 G C 1.402 176.231 174.900 -0.118 0.000 1.171 23 G CA 1.290 46.340 45.100 -0.084 0.000 0.775 23 G HN 0.677 nan 8.290 nan 0.000 0.543 24 H N 0.110 119.108 119.070 -0.121 0.000 2.357 24 H HA 0.043 4.601 4.556 0.003 0.000 0.301 24 H C 2.851 178.105 175.328 -0.123 0.000 1.082 24 H CA 1.420 57.388 56.048 -0.134 0.000 1.342 24 H CB -0.340 29.310 29.762 -0.186 0.000 1.389 24 H HN 0.351 nan 8.280 nan 0.000 0.511 25 G N -0.101 108.708 108.800 0.015 0.000 2.418 25 G HA2 -0.317 3.645 3.960 0.004 0.000 0.217 25 G HA3 -0.317 3.645 3.960 0.004 0.000 0.217 25 G C 1.581 176.426 174.900 -0.093 0.000 1.158 25 G CA 0.822 45.898 45.100 -0.040 0.000 0.771 25 G HN 0.409 nan 8.290 nan 0.000 0.545 26 Q N -0.021 119.721 119.800 -0.097 0.000 2.046 26 Q HA -0.122 4.220 4.340 0.004 0.000 0.200 26 Q C 2.053 177.960 176.000 -0.155 0.000 0.975 26 Q CA 1.531 57.255 55.803 -0.133 0.000 0.836 26 Q CB -0.078 28.596 28.738 -0.107 0.000 0.896 26 Q HN 0.330 nan 8.270 nan 0.000 0.428 27 D N 0.377 120.699 120.400 -0.131 0.000 2.144 27 D HA -0.151 4.491 4.640 0.004 0.000 0.199 27 D C 1.883 178.111 176.300 -0.121 0.000 0.984 27 D CA 1.014 54.939 54.000 -0.124 0.000 0.834 27 D CB -0.153 40.570 40.800 -0.128 0.000 0.955 27 D HN 0.350 nan 8.370 nan 0.000 0.465 28 I N 0.451 120.955 120.570 -0.110 0.000 2.202 28 I HA -0.224 3.948 4.170 0.004 0.000 0.242 28 I C 2.390 178.379 176.117 -0.213 0.000 1.091 28 I CA 0.700 61.940 61.300 -0.099 0.000 1.368 28 I CB -0.096 37.880 38.000 -0.040 0.000 1.058 28 I HN -0.031 nan 8.210 nan 0.000 0.410 29 L N 0.168 121.192 121.223 -0.332 0.000 2.093 29 L HA -0.193 4.149 4.340 0.004 0.000 0.208 29 L C 2.498 178.837 176.870 -0.885 0.000 1.085 29 L CA 1.342 55.759 54.840 -0.704 0.000 0.755 29 L CB -0.436 41.180 42.059 -0.739 0.000 0.904 29 L HN 0.222 nan 8.230 nan 0.000 0.435 30 I N -0.362 119.932 120.570 -0.459 0.000 2.226 30 I HA -0.288 3.884 4.170 0.004 0.000 0.245 30 I C 2.825 178.833 176.117 -0.181 0.000 1.100 30 I CA 0.934 62.084 61.300 -0.251 0.000 1.374 30 I CB -0.240 37.675 38.000 -0.141 0.000 1.057 30 I HN 0.224 nan 8.210 nan 0.000 0.413 31 R N 1.389 121.785 120.500 -0.174 0.000 2.083 31 R HA -0.217 4.126 4.340 0.004 0.000 0.237 31 R C 2.153 178.387 176.300 -0.109 0.000 1.137 31 R CA 1.756 57.778 56.100 -0.130 0.000 0.951 31 R CB -0.906 29.335 30.300 -0.098 0.000 0.851 31 R HN 0.255 nan 8.270 nan 0.000 0.434 32 L N -0.354 120.786 121.223 -0.138 0.000 2.017 32 L HA -0.076 4.266 4.340 0.004 0.000 0.208 32 L C 1.888 178.818 176.870 0.101 0.000 1.073 32 L CA 1.772 56.597 54.840 -0.025 0.000 0.745 32 L CB -0.667 41.333 42.059 -0.098 0.000 0.894 32 L HN 0.145 nan 8.230 nan 0.000 0.432 33 F N 0.091 120.030 119.950 -0.018 0.000 2.171 33 F HA -0.143 4.386 4.527 0.004 0.000 0.300 33 F C 2.379 178.138 175.800 -0.068 0.000 1.090 33 F CA 0.934 58.913 58.000 -0.035 0.000 1.293 33 F CB -1.101 37.855 39.000 -0.073 0.000 1.013 33 F HN 0.111 nan 8.300 nan 0.000 0.486 34 K N -0.081 120.367 120.400 0.080 0.000 2.031 34 K HA 0.001 4.324 4.320 0.004 0.000 0.205 34 K C 2.206 178.733 176.600 -0.122 0.000 1.049 34 K CA 1.175 57.447 56.287 -0.026 0.000 0.939 34 K CB -0.907 31.559 32.500 -0.057 0.000 0.717 34 K HN 0.134 nan 8.250 nan 0.000 0.438 35 S N 0.315 115.897 115.700 -0.196 0.000 2.406 35 S HA -0.064 4.408 4.470 0.004 0.000 0.228 35 S C 0.524 174.649 174.600 -0.792 0.000 1.020 35 S CA 0.779 58.704 58.200 -0.457 0.000 0.965 35 S CB -0.085 62.832 63.200 -0.471 0.000 0.798 35 S HN 0.322 nan 8.310 nan 0.000 0.488 36 H N -0.312 118.647 119.070 -0.185 0.000 2.569 36 H HA 0.251 4.808 4.556 0.002 0.000 0.247 36 H C -2.376 172.905 175.328 -0.080 0.000 1.346 36 H CA -1.706 54.200 56.048 -0.237 0.000 1.502 36 H CB 0.961 30.437 29.762 -0.477 0.000 1.512 36 H HN 0.124 nan 8.280 nan 0.000 0.502 37 P HA -0.235 nan 4.420 nan 0.000 0.217 37 P C 1.811 179.132 177.300 0.035 0.000 1.148 37 P CA 1.299 64.412 63.100 0.020 0.000 0.834 37 P CB 0.405 32.099 31.700 -0.009 0.000 0.783 38 E N -0.162 120.065 120.200 0.045 0.000 2.265 38 E HA -0.177 4.175 4.350 0.004 0.000 0.196 38 E C 1.439 178.056 176.600 0.029 0.000 0.996 38 E CA 2.029 58.470 56.400 0.068 0.000 0.832 38 E CB -1.527 28.256 29.700 0.137 0.000 0.756 38 E HN 0.329 nan 8.360 nan 0.000 0.491 39 T N -0.489 114.043 114.554 -0.037 0.000 2.904 39 T HA -0.089 4.264 4.350 0.004 0.000 0.267 39 T C 1.971 176.841 174.700 0.282 0.000 1.059 39 T CA 0.872 62.987 62.100 0.024 0.000 1.137 39 T CB -0.345 68.603 68.868 0.132 0.000 0.879 39 T HN 0.139 nan 8.240 nan 0.000 0.467 40 L N 1.405 122.688 121.223 0.100 0.000 2.201 40 L HA 0.157 4.499 4.340 0.004 0.000 0.212 40 L C 2.383 179.273 176.870 0.033 0.000 1.105 40 L CA 1.688 56.397 54.840 -0.219 0.000 0.775 40 L CB -0.874 40.886 42.059 -0.499 0.000 0.913 40 L HN 0.165 nan 8.230 nan 0.000 0.440 41 E N -0.412 119.831 120.200 0.072 0.000 2.268 41 E HA -0.161 4.191 4.350 0.004 0.000 0.195 41 E C 1.870 178.534 176.600 0.106 0.000 0.995 41 E CA 0.794 57.244 56.400 0.084 0.000 0.836 41 E CB -0.045 29.707 29.700 0.086 0.000 0.763 41 E HN 0.263 nan 8.360 nan 0.000 0.491 42 K N -0.483 119.998 120.400 0.134 0.000 2.365 42 K HA -0.018 4.304 4.320 0.004 0.000 0.199 42 K C -0.201 176.331 176.600 -0.114 0.000 1.045 42 K CA 0.292 56.590 56.287 0.020 0.000 0.962 42 K CB -0.062 32.443 32.500 0.007 0.000 0.759 42 K HN 0.132 nan 8.250 nan 0.000 0.469 43 F N 1.707 121.673 119.950 0.027 0.000 2.334 43 F HA 0.109 4.637 4.527 0.003 0.000 0.365 43 F C 1.049 176.787 175.800 -0.103 0.000 1.124 43 F CA -0.611 57.362 58.000 -0.045 0.000 1.166 43 F CB 0.934 39.975 39.000 0.069 0.000 1.355 43 F HN -0.142 nan 8.300 nan 0.000 0.532 44 D N 1.108 121.523 120.400 0.025 0.000 2.182 44 D HA -0.169 4.473 4.640 0.004 0.000 0.201 44 D C 2.302 178.569 176.300 -0.055 0.000 0.986 44 D CA 1.086 55.080 54.000 -0.009 0.000 0.847 44 D CB -0.033 40.747 40.800 -0.034 0.000 0.942 44 D HN 0.451 nan 8.370 nan 0.000 0.467 45 R N -0.645 119.742 120.500 -0.188 0.000 2.120 45 R HA -0.093 4.250 4.340 0.004 0.000 0.234 45 R C 0.814 176.870 176.300 -0.407 0.000 1.123 45 R CA 1.029 56.869 56.100 -0.434 0.000 0.975 45 R CB -0.000 29.822 30.300 -0.795 0.000 0.866 45 R HN 0.143 nan 8.270 nan 0.000 0.446 46 F N -0.679 119.339 119.950 0.113 0.000 2.688 46 F HA 0.337 4.866 4.527 0.004 0.000 0.310 46 F C 1.302 177.047 175.800 -0.092 0.000 1.098 46 F CA -0.548 57.442 58.000 -0.017 0.000 1.228 46 F CB 0.313 39.166 39.000 -0.246 0.000 1.042 46 F HN -0.207 nan 8.300 nan 0.000 0.557 47 K N 0.554 121.050 120.400 0.160 0.000 2.113 47 K HA -0.217 4.105 4.320 0.004 0.000 0.208 47 K C 2.141 178.788 176.600 0.077 0.000 1.047 47 K CA 1.789 58.125 56.287 0.081 0.000 0.928 47 K CB -0.389 32.162 32.500 0.084 0.000 0.716 47 K HN 0.461 nan 8.250 nan 0.000 0.446 48 H N 0.371 119.446 119.070 0.007 0.000 2.491 48 H HA -0.016 4.542 4.556 0.004 0.000 0.290 48 H C 0.482 175.815 175.328 0.009 0.000 1.050 48 H CA 0.311 56.364 56.048 0.009 0.000 1.309 48 H CB -0.794 28.976 29.762 0.014 0.000 1.392 48 H HN 0.056 nan 8.280 nan 0.000 0.554 49 L N 1.907 122.846 121.223 -0.474 0.000 2.462 49 L HA 0.063 4.405 4.340 0.004 0.000 0.272 49 L C 1.221 177.998 176.870 -0.154 0.000 1.166 49 L CA 0.179 54.818 54.840 -0.335 0.000 0.880 49 L CB 0.832 42.693 42.059 -0.329 0.000 1.142 49 L HN 0.159 nan 8.230 nan 0.000 0.473 50 K N 0.813 121.156 120.400 -0.094 0.000 2.367 50 K HA 0.102 4.425 4.320 0.004 0.000 0.198 50 K C 0.715 177.289 176.600 -0.044 0.000 1.132 50 K CA 0.372 56.626 56.287 -0.055 0.000 0.941 50 K CB 0.681 33.164 32.500 -0.029 0.000 1.052 50 K HN 0.770 nan 8.250 nan 0.000 0.507 51 T N -1.661 112.868 114.554 -0.042 0.000 2.952 51 T HA 0.203 4.555 4.350 0.004 0.000 0.286 51 T C 0.946 175.626 174.700 -0.033 0.000 1.024 51 T CA -0.767 61.314 62.100 -0.032 0.000 1.029 51 T CB 2.357 71.210 68.868 -0.025 0.000 1.094 51 T HN 0.110 nan 8.240 nan 0.000 0.515 52 E N 0.460 120.643 120.200 -0.028 0.000 2.106 52 E HA -0.086 4.267 4.350 0.004 0.000 0.192 52 E C 2.230 178.809 176.600 -0.034 0.000 0.984 52 E CA 1.112 57.494 56.400 -0.030 0.000 0.806 52 E CB -0.517 29.164 29.700 -0.031 0.000 0.750 52 E HN 0.789 nan 8.360 nan 0.000 0.458 53 A N 1.126 123.928 122.820 -0.030 0.000 1.902 53 A HA -0.228 4.094 4.320 0.004 0.000 0.217 53 A C 1.928 179.495 177.584 -0.028 0.000 1.181 53 A CA 1.682 53.703 52.037 -0.027 0.000 0.623 53 A CB -0.518 18.469 19.000 -0.021 0.000 0.818 53 A HN 0.327 nan 8.150 nan 0.000 0.443 54 E N -0.751 119.431 120.200 -0.030 0.000 2.110 54 E HA -0.176 4.176 4.350 0.004 0.000 0.193 54 E C 2.067 178.638 176.600 -0.048 0.000 0.988 54 E CA 1.412 57.791 56.400 -0.034 0.000 0.804 54 E CB -0.253 29.420 29.700 -0.045 0.000 0.745 54 E HN 0.667 nan 8.360 nan 0.000 0.458 55 M N 0.362 119.929 119.600 -0.055 0.000 2.132 55 M HA -0.146 4.337 4.480 0.004 0.000 0.263 55 M C 2.059 178.320 176.300 -0.064 0.000 1.065 55 M CA 1.377 56.639 55.300 -0.064 0.000 1.122 55 M CB -0.044 32.534 32.600 -0.036 0.000 1.365 55 M HN -0.082 nan 8.290 nan 0.000 0.411 56 K N 0.099 120.468 120.400 -0.053 0.000 2.211 56 K HA -0.013 4.310 4.320 0.004 0.000 0.203 56 K C 1.836 178.414 176.600 -0.038 0.000 1.050 56 K CA 1.156 57.412 56.287 -0.052 0.000 0.945 56 K CB -0.085 32.386 32.500 -0.048 0.000 0.732 56 K HN 0.271 nan 8.250 nan 0.000 0.451 57 A N 0.842 123.646 122.820 -0.026 0.000 2.169 57 A HA 0.003 4.325 4.320 0.004 0.000 0.212 57 A C 1.073 178.661 177.584 0.006 0.000 1.153 57 A CA 0.171 52.203 52.037 -0.009 0.000 0.756 57 A CB 0.114 19.113 19.000 -0.002 0.000 0.813 57 A HN 0.129 nan 8.150 nan 0.000 0.471 58 S N -0.085 115.617 115.700 0.002 0.000 2.448 58 S HA 0.226 4.698 4.470 0.004 0.000 0.279 58 S C 0.902 175.524 174.600 0.036 0.000 1.195 58 S CA -0.167 58.056 58.200 0.037 0.000 1.051 58 S CB 0.870 64.096 63.200 0.043 0.000 0.948 58 S HN 0.445 nan 8.310 nan 0.000 0.493 59 E N 3.788 124.025 120.200 0.062 0.000 2.152 59 E HA -0.075 4.278 4.350 0.004 0.000 0.192 59 E C 1.289 177.948 176.600 0.098 0.000 0.983 59 E CA 1.411 57.847 56.400 0.060 0.000 0.818 59 E CB -0.115 29.619 29.700 0.056 0.000 0.758 59 E HN 0.817 nan 8.360 nan 0.000 0.467 60 D N -0.895 119.599 120.400 0.157 0.000 2.178 60 D HA -0.140 4.503 4.640 0.004 0.000 0.202 60 D C 1.746 178.245 176.300 0.331 0.000 0.974 60 D CA 0.666 54.817 54.000 0.252 0.000 0.841 60 D CB -0.058 40.922 40.800 0.299 0.000 0.953 60 D HN 0.239 nan 8.370 nan 0.000 0.478 61 L N 1.005 122.322 121.223 0.157 0.000 2.056 61 L HA -0.051 4.291 4.340 0.004 0.000 0.207 61 L C 2.077 178.890 176.870 -0.094 0.000 1.078 61 L CA 1.805 56.500 54.840 -0.243 0.000 0.749 61 L CB -0.762 41.042 42.059 -0.426 0.000 0.901 61 L HN -0.062 nan 8.230 nan 0.000 0.433 62 K N -0.343 120.039 120.400 -0.030 0.000 2.097 62 K HA -0.259 4.063 4.320 0.004 0.000 0.206 62 K C 2.307 178.926 176.600 0.031 0.000 1.049 62 K CA 1.704 57.980 56.287 -0.019 0.000 0.933 62 K CB -0.180 32.314 32.500 -0.011 0.000 0.717 62 K HN 0.342 nan 8.250 nan 0.000 0.442 63 K N -0.281 120.173 120.400 0.090 0.000 2.057 63 K HA -0.238 4.084 4.320 0.004 0.000 0.207 63 K C 2.146 178.839 176.600 0.156 0.000 1.049 63 K CA 1.849 58.206 56.287 0.117 0.000 0.931 63 K CB -0.251 32.336 32.500 0.145 0.000 0.714 63 K HN 0.271 nan 8.250 nan 0.000 0.440 64 H N -0.297 118.857 119.070 0.140 0.000 2.421 64 H HA 0.000 4.559 4.556 0.004 0.000 0.298 64 H C 1.789 177.176 175.328 0.098 0.000 1.087 64 H CA 1.894 58.051 56.048 0.182 0.000 1.330 64 H CB -0.431 29.546 29.762 0.358 0.000 1.388 64 H HN 0.385 nan 8.280 nan 0.000 0.526 65 G N -0.376 108.410 108.800 -0.023 0.000 2.422 65 G HA2 -0.213 3.749 3.960 0.004 0.000 0.218 65 G HA3 -0.213 3.749 3.960 0.004 0.000 0.218 65 G C 1.786 176.646 174.900 -0.068 0.000 1.146 65 G CA 1.099 46.146 45.100 -0.088 0.000 0.769 65 G HN 0.380 nan 8.290 nan 0.000 0.547 66 V N 0.841 120.737 119.914 -0.031 0.000 2.427 66 V HA -0.154 3.969 4.120 0.004 0.000 0.248 66 V C 3.111 179.199 176.094 -0.011 0.000 1.051 66 V CA 2.247 64.541 62.300 -0.010 0.000 1.048 66 V CB -0.846 30.984 31.823 0.012 0.000 0.666 66 V HN 0.365 nan 8.190 nan 0.000 0.456 67 T N 0.063 114.596 114.554 -0.035 0.000 2.746 67 T HA -0.150 4.203 4.350 0.004 0.000 0.267 67 T C 1.962 176.632 174.700 -0.050 0.000 1.039 67 T CA 1.618 63.701 62.100 -0.028 0.000 1.142 67 T CB -0.173 68.685 68.868 -0.016 0.000 0.866 67 T HN 0.280 nan 8.240 nan 0.000 0.444 68 V N 1.523 121.354 119.914 -0.139 0.000 2.307 68 V HA -0.085 4.037 4.120 0.004 0.000 0.245 68 V C 2.493 178.595 176.094 0.014 0.000 1.045 68 V CA 1.432 63.691 62.300 -0.067 0.000 1.024 68 V CB -0.617 31.155 31.823 -0.086 0.000 0.651 68 V HN 0.440 nan 8.190 nan 0.000 0.449 69 L N 0.508 121.758 121.223 0.045 0.000 2.093 69 L HA -0.135 4.208 4.340 0.004 0.000 0.208 69 L C 2.819 179.820 176.870 0.219 0.000 1.085 69 L CA 2.034 56.976 54.840 0.170 0.000 0.755 69 L CB -1.184 40.939 42.059 0.108 0.000 0.904 69 L HN 0.597 nan 8.230 nan 0.000 0.435 70 T N -2.551 112.073 114.554 0.117 0.000 2.821 70 T HA -0.080 4.272 4.350 0.004 0.000 0.267 70 T C 1.945 176.693 174.700 0.081 0.000 1.046 70 T CA 0.910 63.078 62.100 0.114 0.000 1.139 70 T CB -0.245 68.665 68.868 0.070 0.000 0.871 70 T HN 0.287 nan 8.240 nan 0.000 0.454 71 A N 1.315 124.167 122.820 0.052 0.000 1.930 71 A HA 0.218 4.540 4.320 0.004 0.000 0.217 71 A C 2.289 179.854 177.584 -0.032 0.000 1.175 71 A CA 1.315 53.369 52.037 0.028 0.000 0.627 71 A CB -0.813 18.215 19.000 0.046 0.000 0.815 71 A HN 0.457 nan 8.150 nan 0.000 0.443 72 L N 0.069 121.248 121.223 -0.073 0.000 2.109 72 L HA 0.063 4.405 4.340 0.004 0.000 0.207 72 L C 2.344 179.002 176.870 -0.354 0.000 1.086 72 L CA 2.080 56.764 54.840 -0.261 0.000 0.760 72 L CB -0.978 40.906 42.059 -0.291 0.000 0.910 72 L HN 0.287 nan 8.230 nan 0.000 0.437 73 G N -0.926 107.783 108.800 -0.153 0.000 2.418 73 G HA2 -0.267 3.696 3.960 0.004 0.000 0.217 73 G HA3 -0.267 3.696 3.960 0.004 0.000 0.217 73 G C 1.607 176.412 174.900 -0.159 0.000 1.158 73 G CA 0.761 45.750 45.100 -0.185 0.000 0.771 73 G HN 0.606 nan 8.290 nan 0.000 0.545 74 A N 0.561 123.346 122.820 -0.059 0.000 1.933 74 A HA 0.063 4.386 4.320 0.004 0.000 0.218 74 A C 2.394 179.943 177.584 -0.059 0.000 1.175 74 A CA 1.243 53.259 52.037 -0.036 0.000 0.628 74 A CB -0.296 18.706 19.000 0.003 0.000 0.814 74 A HN 0.397 nan 8.150 nan 0.000 0.444 75 I N -0.431 120.086 120.570 -0.088 0.000 2.193 75 I HA -0.221 3.951 4.170 0.004 0.000 0.240 75 I C 2.344 178.426 176.117 -0.058 0.000 1.084 75 I CA 0.997 62.272 61.300 -0.042 0.000 1.365 75 I CB -0.343 37.609 38.000 -0.080 0.000 1.064 75 I HN 0.276 nan 8.210 nan 0.000 0.410 76 L N 0.574 121.678 121.223 -0.199 0.000 2.042 76 L HA -0.232 4.111 4.340 0.004 0.000 0.210 76 L C 2.338 179.080 176.870 -0.214 0.000 1.076 76 L CA 1.559 56.297 54.840 -0.171 0.000 0.749 76 L CB -0.646 41.164 42.059 -0.416 0.000 0.893 76 L HN 0.213 nan 8.230 nan 0.000 0.432 77 K N -0.275 120.005 120.400 -0.200 0.000 2.442 77 K HA -0.100 4.222 4.320 0.004 0.000 0.198 77 K C 1.692 178.169 176.600 -0.205 0.000 1.042 77 K CA 0.499 56.686 56.287 -0.167 0.000 0.958 77 K CB 0.075 32.524 32.500 -0.085 0.000 0.766 77 K HN 0.099 nan 8.250 nan 0.000 0.474 78 K N 0.965 121.249 120.400 -0.193 0.000 2.459 78 K HA 0.022 4.345 4.320 0.004 0.000 0.193 78 K C -0.125 176.287 176.600 -0.313 0.000 1.030 78 K CA 0.297 56.488 56.287 -0.161 0.000 1.026 78 K CB 0.173 32.656 32.500 -0.029 0.000 0.809 78 K HN 0.062 nan 8.250 nan 0.000 0.504 79 K N 0.199 120.167 120.400 -0.721 0.000 3.311 79 K HA -0.275 4.047 4.320 0.004 0.000 0.270 79 K C 0.730 176.850 176.600 -0.799 0.000 0.927 79 K CA 0.320 55.667 56.287 -1.567 0.000 0.706 79 K CB -1.809 29.872 32.500 -1.365 0.000 1.418 79 K HN 0.500 nan 8.250 nan 0.000 0.459 80 G N -0.369 108.184 108.800 -0.410 0.000 2.284 80 G HA2 -0.328 3.634 3.960 0.004 0.000 0.230 80 G HA3 -0.328 3.634 3.960 0.004 0.000 0.230 80 G C -0.055 174.335 174.900 -0.850 0.000 1.021 80 G CA 0.313 45.147 45.100 -0.443 0.000 0.619 80 G HN 0.591 nan 8.290 nan 0.000 0.510 81 H N 1.532 120.371 119.070 -0.385 0.000 2.640 81 H HA 0.435 4.994 4.556 0.005 0.000 0.220 81 H C 1.350 176.567 175.328 -0.184 0.000 1.852 81 H CA 0.446 56.332 56.048 -0.269 0.000 1.275 81 H CB -0.591 29.069 29.762 -0.170 0.000 1.675 81 H HN 0.777 nan 8.280 nan 0.000 0.523 82 H N -0.910 118.174 119.070 0.024 0.000 2.505 82 H HA 0.117 4.675 4.556 0.003 0.000 0.286 82 H C 1.187 176.535 175.328 0.033 0.000 1.072 82 H CA -0.056 56.008 56.048 0.026 0.000 1.141 82 H CB 0.605 30.386 29.762 0.032 0.000 1.550 82 H HN 0.342 nan 8.280 nan 0.000 0.547 83 E N 2.795 123.101 120.200 0.177 0.000 2.065 83 E HA -0.229 4.123 4.350 0.004 0.000 0.201 83 E C 2.366 179.030 176.600 0.107 0.000 1.016 83 E CA 2.282 58.766 56.400 0.140 0.000 0.818 83 E CB -0.353 29.392 29.700 0.075 0.000 0.749 83 E HN 0.550 nan 8.360 nan 0.000 0.453 84 A N -0.258 122.613 122.820 0.085 0.000 2.015 84 A HA -0.134 4.188 4.320 0.004 0.000 0.219 84 A C 1.900 179.525 177.584 0.068 0.000 1.163 84 A CA 1.745 53.821 52.037 0.064 0.000 0.646 84 A CB -0.434 18.595 19.000 0.048 0.000 0.806 84 A HN 0.280 nan 8.150 nan 0.000 0.448 85 E N -0.836 119.415 120.200 0.086 0.000 2.190 85 E HA 0.103 4.455 4.350 0.004 0.000 0.191 85 E C 1.812 178.454 176.600 0.070 0.000 0.978 85 E CA 0.433 56.879 56.400 0.076 0.000 0.839 85 E CB -0.183 29.564 29.700 0.077 0.000 0.787 85 E HN 0.567 nan 8.360 nan 0.000 0.473 86 L N 0.680 121.944 121.223 0.069 0.000 2.131 86 L HA -0.018 4.325 4.340 0.004 0.000 0.206 86 L C 2.218 179.102 176.870 0.024 0.000 1.087 86 L CA 1.163 56.015 54.840 0.020 0.000 0.767 86 L CB -0.021 42.012 42.059 -0.044 0.000 0.917 86 L HN -0.010 nan 8.230 nan 0.000 0.441 87 K N 0.128 120.554 120.400 0.044 0.000 2.020 87 K HA -0.193 4.129 4.320 0.004 0.000 0.212 87 K C -0.487 176.138 176.600 0.042 0.000 1.050 87 K CA 2.053 58.363 56.287 0.039 0.000 0.929 87 K CB -1.080 31.444 32.500 0.040 0.000 0.714 87 K HN 0.264 nan 8.250 nan 0.000 0.443 88 P HA -0.157 nan 4.420 nan 0.000 0.216 88 P C 1.349 178.706 177.300 0.096 0.000 1.150 88 P CA 0.915 64.052 63.100 0.062 0.000 0.837 88 P CB 0.022 31.762 31.700 0.067 0.000 0.786 89 L N -0.484 120.802 121.223 0.104 0.000 2.046 89 L HA -0.089 4.253 4.340 0.004 0.000 0.208 89 L C 2.234 179.199 176.870 0.158 0.000 1.077 89 L CA 1.968 56.894 54.840 0.143 0.000 0.747 89 L CB -1.398 40.696 42.059 0.058 0.000 0.896 89 L HN -0.127 nan 8.230 nan 0.000 0.432 90 A N -1.335 121.535 122.820 0.083 0.000 1.930 90 A HA -0.225 4.098 4.320 0.004 0.000 0.217 90 A C 2.169 179.785 177.584 0.054 0.000 1.175 90 A CA 1.637 53.756 52.037 0.135 0.000 0.627 90 A CB -0.492 18.571 19.000 0.104 0.000 0.815 90 A HN 0.630 nan 8.150 nan 0.000 0.443 91 Q N 0.103 119.907 119.800 0.007 0.000 2.020 91 Q HA -0.163 4.180 4.340 0.004 0.000 0.202 91 Q C 2.554 178.467 176.000 -0.145 0.000 0.982 91 Q CA 2.112 57.864 55.803 -0.086 0.000 0.838 91 Q CB -0.320 28.391 28.738 -0.045 0.000 0.899 91 Q HN 0.847 nan 8.270 nan 0.000 0.423 92 S N -0.027 115.644 115.700 -0.047 0.000 2.368 92 S HA -0.178 4.294 4.470 0.004 0.000 0.224 92 S C 1.599 176.023 174.600 -0.292 0.000 1.029 92 S CA 1.292 59.380 58.200 -0.186 0.000 0.988 92 S CB -0.460 62.708 63.200 -0.052 0.000 0.838 92 S HN 0.400 nan 8.310 nan 0.000 0.462 93 H N 1.676 120.721 119.070 -0.042 0.000 2.462 93 H HA 0.404 4.963 4.556 0.004 0.000 0.292 93 H C 2.354 177.550 175.328 -0.219 0.000 1.049 93 H CA 1.097 57.181 56.048 0.061 0.000 1.334 93 H CB -0.432 29.465 29.762 0.225 0.000 1.404 93 H HN 0.595 nan 8.280 nan 0.000 0.544 94 A N -0.105 122.419 122.820 -0.492 0.000 1.850 94 A HA -0.102 4.221 4.320 0.004 0.000 0.212 94 A C 2.453 179.296 177.584 -1.234 0.000 1.208 94 A CA 1.688 52.991 52.037 -1.223 0.000 0.609 94 A CB -0.821 17.167 19.000 -1.686 0.000 0.860 94 A HN 0.518 nan 8.150 nan 0.000 0.448 95 T N -2.837 111.195 114.554 -0.870 0.000 2.978 95 T HA 0.060 4.412 4.350 0.004 0.000 0.262 95 T C 1.838 176.343 174.700 -0.325 0.000 1.063 95 T CA 1.505 63.281 62.100 -0.541 0.000 1.140 95 T CB 0.001 68.685 68.868 -0.306 0.000 0.886 95 T HN 0.397 nan 8.240 nan 0.000 0.470 96 K N -0.444 119.713 120.400 -0.405 0.000 2.172 96 K HA 0.064 4.386 4.320 0.004 0.000 0.203 96 K C 2.291 178.654 176.600 -0.394 0.000 1.040 96 K CA 0.338 56.372 56.287 -0.421 0.000 0.974 96 K CB 0.132 32.288 32.500 -0.573 0.000 0.857 96 K HN 0.352 nan 8.250 nan 0.000 0.464 97 H N 1.219 120.160 119.070 -0.216 0.000 2.535 97 H HA 0.128 4.686 4.556 0.004 0.000 0.273 97 H C -0.028 175.210 175.328 -0.150 0.000 0.983 97 H CA 0.580 56.498 56.048 -0.217 0.000 1.238 97 H CB 0.418 29.974 29.762 -0.343 0.000 1.412 97 H HN 0.083 nan 8.280 nan 0.000 0.562 98 K N 0.524 120.873 120.400 -0.085 0.000 3.162 98 K HA -0.130 4.192 4.320 0.004 0.000 0.268 98 K C -0.613 175.987 176.600 -0.001 0.000 1.062 98 K CA 0.226 56.482 56.287 -0.053 0.000 0.769 98 K CB -1.972 30.527 32.500 -0.002 0.000 1.274 98 K HN 0.241 nan 8.250 nan 0.000 0.478 99 I N 2.420 123.022 120.570 0.053 0.000 2.291 99 I HA 0.162 4.334 4.170 0.004 0.000 0.292 99 I C -1.331 174.848 176.117 0.103 0.000 1.064 99 I CA -2.645 58.724 61.300 0.113 0.000 1.269 99 I CB 0.250 38.426 38.000 0.294 0.000 1.418 99 I HN -0.028 nan 8.210 nan 0.000 0.485 100 P HA 0.144 nan 4.420 nan 0.000 0.271 100 P C 1.206 178.412 177.300 -0.155 0.000 1.218 100 P CA -0.404 62.608 63.100 -0.148 0.000 0.780 100 P CB 1.512 32.972 31.700 -0.399 0.000 0.901 101 I N 1.438 121.918 120.570 -0.150 0.000 2.236 101 I HA -0.263 3.909 4.170 0.004 0.000 0.249 101 I C 2.230 178.210 176.117 -0.228 0.000 1.102 101 I CA 1.868 63.007 61.300 -0.268 0.000 1.365 101 I CB -1.424 36.402 38.000 -0.290 0.000 1.051 101 I HN 0.456 nan 8.210 nan 0.000 0.420 102 K N 0.753 121.000 120.400 -0.255 0.000 2.103 102 K HA -0.213 4.110 4.320 0.004 0.000 0.207 102 K C 2.079 178.327 176.600 -0.587 0.000 1.048 102 K CA 1.513 57.563 56.287 -0.395 0.000 0.930 102 K CB -0.385 31.905 32.500 -0.350 0.000 0.716 102 K HN 0.190 nan 8.250 nan 0.000 0.444 103 Y N 0.447 120.462 120.300 -0.475 0.000 2.352 103 Y HA -0.055 4.496 4.550 0.002 0.000 0.292 103 Y C 1.838 177.679 175.900 -0.097 0.000 1.136 103 Y CA 0.628 58.571 58.100 -0.262 0.000 1.227 103 Y CB -0.487 38.002 38.460 0.048 0.000 0.991 103 Y HN 0.009 nan 8.280 nan 0.000 0.545 104 L N -0.373 120.885 121.223 0.059 0.000 2.156 104 L HA -0.153 4.189 4.340 0.004 0.000 0.208 104 L C 2.418 179.329 176.870 0.067 0.000 1.095 104 L CA 1.392 56.287 54.840 0.092 0.000 0.770 104 L CB -0.395 41.669 42.059 0.007 0.000 0.914 104 L HN 0.181 nan 8.230 nan 0.000 0.439 105 E N 0.302 120.465 120.200 -0.061 0.000 2.107 105 E HA -0.192 4.160 4.350 0.004 0.000 0.191 105 E C 2.201 178.859 176.600 0.097 0.000 0.982 105 E CA 1.010 57.395 56.400 -0.025 0.000 0.809 105 E CB 0.056 29.683 29.700 -0.121 0.000 0.756 105 E HN 0.292 nan 8.360 nan 0.000 0.459 106 F N 1.212 121.148 119.950 -0.023 0.000 2.102 106 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 106 F C 2.415 178.217 175.800 0.003 0.000 1.105 106 F CA 0.735 58.653 58.000 -0.137 0.000 1.239 106 F CB -0.875 37.881 39.000 -0.407 0.000 0.991 106 F HN 0.106 nan 8.300 nan 0.000 0.474 107 I N -0.920 119.798 120.570 0.246 0.000 2.614 107 I HA -0.258 3.914 4.170 0.004 0.000 0.258 107 I C 2.181 178.385 176.117 0.144 0.000 1.189 107 I CA 0.830 62.237 61.300 0.178 0.000 1.462 107 I CB -0.181 37.926 38.000 0.180 0.000 1.092 107 I HN 0.014 nan 8.210 nan 0.000 0.442 108 S N 0.571 116.361 115.700 0.150 0.000 2.368 108 S HA -0.143 4.330 4.470 0.004 0.000 0.224 108 S C 1.788 176.475 174.600 0.145 0.000 1.029 108 S CA 1.047 59.325 58.200 0.129 0.000 0.988 108 S CB -0.162 63.115 63.200 0.127 0.000 0.838 108 S HN 0.465 nan 8.310 nan 0.000 0.462 109 E N 1.602 121.903 120.200 0.167 0.000 2.106 109 E HA -0.017 4.336 4.350 0.004 0.000 0.192 109 E C 2.297 178.999 176.600 0.170 0.000 0.984 109 E CA 0.996 57.501 56.400 0.175 0.000 0.806 109 E CB -0.474 29.343 29.700 0.195 0.000 0.750 109 E HN 0.488 nan 8.360 nan 0.000 0.458 110 A N 1.208 124.116 122.820 0.146 0.000 1.898 110 A HA -0.127 4.196 4.320 0.004 0.000 0.216 110 A C 2.323 179.981 177.584 0.123 0.000 1.181 110 A CA 0.986 53.088 52.037 0.109 0.000 0.620 110 A CB -0.592 18.446 19.000 0.063 0.000 0.819 110 A HN 0.159 nan 8.150 nan 0.000 0.442 111 I N -0.467 120.172 120.570 0.116 0.000 2.179 111 I HA -0.247 3.926 4.170 0.004 0.000 0.242 111 I C 2.300 178.477 176.117 0.100 0.000 1.088 111 I CA 1.284 62.648 61.300 0.107 0.000 1.357 111 I CB -0.317 37.754 38.000 0.118 0.000 1.051 111 I HN 0.290 nan 8.210 nan 0.000 0.409 112 I N 0.064 120.727 120.570 0.155 0.000 2.226 112 I HA -0.347 3.826 4.170 0.004 0.000 0.245 112 I C 2.667 178.906 176.117 0.205 0.000 1.100 112 I CA 1.621 63.050 61.300 0.214 0.000 1.374 112 I CB -0.506 37.664 38.000 0.283 0.000 1.057 112 I HN 0.288 nan 8.210 nan 0.000 0.413 113 H N 0.361 119.498 119.070 0.112 0.000 2.353 113 H HA -0.144 4.413 4.556 0.002 0.000 0.300 113 H C 2.150 177.523 175.328 0.075 0.000 1.090 113 H CA 1.986 58.094 56.048 0.100 0.000 1.327 113 H CB 0.028 29.825 29.762 0.059 0.000 1.383 113 H HN 0.041 nan 8.280 nan 0.000 0.508 114 V N 0.638 120.624 119.914 0.120 0.000 2.358 114 V HA -0.228 3.894 4.120 0.004 0.000 0.246 114 V C 2.585 178.636 176.094 -0.072 0.000 1.047 114 V CA 1.694 64.002 62.300 0.015 0.000 1.035 114 V CB -0.531 31.308 31.823 0.026 0.000 0.658 114 V HN 0.437 nan 8.190 nan 0.000 0.452 115 L N -0.465 120.677 121.223 -0.135 0.000 2.131 115 L HA -0.218 4.124 4.340 0.004 0.000 0.210 115 L C 2.543 179.230 176.870 -0.304 0.000 1.092 115 L CA 2.028 56.671 54.840 -0.329 0.000 0.759 115 L CB -0.798 40.682 42.059 -0.964 0.000 0.903 115 L HN 0.468 nan 8.230 nan 0.000 0.435 116 H N -0.813 118.133 119.070 -0.206 0.000 2.395 116 H HA -0.137 4.423 4.556 0.008 0.000 0.299 116 H C 2.537 177.833 175.328 -0.054 0.000 1.070 116 H CA 1.625 57.723 56.048 0.082 0.000 1.356 116 H CB 0.224 30.067 29.762 0.135 0.000 1.401 116 H HN 0.128 nan 8.280 nan 0.000 0.524 117 S N -0.335 115.280 115.700 -0.142 0.000 2.383 117 S HA -0.067 4.405 4.470 0.004 0.000 0.227 117 S C 2.026 176.472 174.600 -0.258 0.000 1.026 117 S CA 1.115 59.196 58.200 -0.199 0.000 0.981 117 S CB -0.051 63.040 63.200 -0.181 0.000 0.818 117 S HN 0.491 nan 8.310 nan 0.000 0.472 118 R N -0.638 119.660 120.500 -0.335 0.000 2.254 118 R HA 0.168 4.511 4.340 0.004 0.000 0.195 118 R C 0.051 175.879 176.300 -0.787 0.000 0.957 118 R CA 0.511 56.261 56.100 -0.584 0.000 1.024 118 R CB 0.177 30.005 30.300 -0.785 0.000 0.952 118 R HN 0.492 nan 8.270 nan 0.000 0.484 119 H N -1.030 117.969 119.070 -0.118 0.000 2.439 119 H HA 0.192 4.750 4.556 0.003 0.000 0.228 119 H C -2.265 173.039 175.328 -0.040 0.000 1.423 119 H CA -1.774 54.236 56.048 -0.063 0.000 1.386 119 H CB 1.379 31.119 29.762 -0.035 0.000 1.641 119 H HN -0.046 nan 8.280 nan 0.000 0.508 120 P HA -0.133 nan 4.420 nan 0.000 0.215 120 P C 1.977 179.287 177.300 0.016 0.000 1.153 120 P CA 1.626 64.656 63.100 -0.117 0.000 0.853 120 P CB 0.149 31.754 31.700 -0.157 0.000 0.788 121 G N -0.688 108.138 108.800 0.042 0.000 2.408 121 G HA2 -0.195 3.767 3.960 0.004 0.000 0.217 121 G HA3 -0.195 3.767 3.960 0.004 0.000 0.217 121 G C 1.199 176.163 174.900 0.108 0.000 1.150 121 G CA 0.810 45.949 45.100 0.064 0.000 0.776 121 G HN 0.222 nan 8.290 nan 0.000 0.542 122 D N -1.058 119.437 120.400 0.159 0.000 2.369 122 D HA 0.094 4.737 4.640 0.004 0.000 0.211 122 D C -0.320 176.147 176.300 0.278 0.000 1.077 122 D CA -0.196 53.925 54.000 0.202 0.000 0.842 122 D CB 0.438 41.340 40.800 0.170 0.000 0.947 122 D HN 0.229 nan 8.370 nan 0.000 0.509 123 F N 1.688 121.683 119.950 0.076 0.000 2.438 123 F HA 0.408 4.938 4.527 0.006 0.000 0.315 123 F C 0.811 176.673 175.800 0.103 0.000 1.258 123 F CA -0.825 57.230 58.000 0.092 0.000 1.180 123 F CB 0.407 39.474 39.000 0.112 0.000 1.412 123 F HN -0.267 nan 8.300 nan 0.000 0.544 124 G N 0.645 109.419 108.800 -0.043 0.000 2.563 124 G HA2 0.385 4.347 3.960 0.004 0.000 0.283 124 G HA3 0.385 4.347 3.960 0.004 0.000 0.283 124 G C 1.008 175.801 174.900 -0.178 0.000 1.309 124 G CA -0.067 45.000 45.100 -0.055 0.000 1.022 124 G HN 0.558 nan 8.290 nan 0.000 0.501 125 A N -0.195 122.562 122.820 -0.105 0.000 1.940 125 A HA -0.115 4.208 4.320 0.004 0.000 0.219 125 A C 2.041 179.533 177.584 -0.154 0.000 1.176 125 A CA 2.393 54.355 52.037 -0.125 0.000 0.631 125 A CB -0.562 18.398 19.000 -0.067 0.000 0.814 125 A HN 0.702 nan 8.150 nan 0.000 0.446 126 D N 0.346 120.673 120.400 -0.122 0.000 2.144 126 D HA -0.014 4.628 4.640 0.004 0.000 0.200 126 D C 1.835 178.048 176.300 -0.145 0.000 0.978 126 D CA 1.469 55.404 54.000 -0.108 0.000 0.833 126 D CB -0.763 39.997 40.800 -0.067 0.000 0.961 126 D HN 0.388 nan 8.370 nan 0.000 0.470 127 A N 0.436 123.137 122.820 -0.199 0.000 1.968 127 A HA -0.176 4.146 4.320 0.004 0.000 0.217 127 A C 2.299 179.619 177.584 -0.441 0.000 1.169 127 A CA 1.534 53.438 52.037 -0.222 0.000 0.638 127 A CB -0.782 18.126 19.000 -0.153 0.000 0.812 127 A HN 0.330 nan 8.150 nan 0.000 0.446 128 Q N -0.471 118.902 119.800 -0.712 0.000 2.084 128 Q HA -0.112 4.230 4.340 0.004 0.000 0.202 128 Q C 2.032 177.907 176.000 -0.209 0.000 0.978 128 Q CA 1.638 57.046 55.803 -0.659 0.000 0.844 128 Q CB -0.499 27.937 28.738 -0.505 0.000 0.898 128 Q HN 0.564 nan 8.270 nan 0.000 0.426 129 G N 0.132 108.830 108.800 -0.170 0.000 2.422 129 G HA2 -0.228 3.735 3.960 0.004 0.000 0.218 129 G HA3 -0.228 3.735 3.960 0.004 0.000 0.218 129 G C 1.432 176.276 174.900 -0.095 0.000 1.146 129 G CA 0.803 45.843 45.100 -0.100 0.000 0.769 129 G HN 0.490 nan 8.290 nan 0.000 0.547 130 A N 0.283 123.037 122.820 -0.110 0.000 1.898 130 A HA 0.035 4.357 4.320 0.004 0.000 0.216 130 A C 2.306 179.826 177.584 -0.106 0.000 1.181 130 A CA 2.170 54.130 52.037 -0.129 0.000 0.620 130 A CB -0.346 18.590 19.000 -0.107 0.000 0.819 130 A HN 0.383 nan 8.150 nan 0.000 0.442 131 M N 0.386 119.988 119.600 0.003 0.000 2.175 131 M HA -0.098 4.384 4.480 0.004 0.000 0.264 131 M C 1.660 177.992 176.300 0.054 0.000 1.063 131 M CA 2.087 57.446 55.300 0.098 0.000 1.119 131 M CB -0.778 32.032 32.600 0.350 0.000 1.377 131 M HN 0.494 nan 8.290 nan 0.000 0.415 132 N N -0.105 118.620 118.700 0.042 0.000 2.120 132 N HA -0.151 4.591 4.740 0.004 0.000 0.188 132 N C 1.469 176.975 175.510 -0.007 0.000 1.024 132 N CA 1.657 54.728 53.050 0.035 0.000 0.852 132 N CB -0.037 38.465 38.487 0.026 0.000 1.003 132 N HN 0.429 nan 8.380 nan 0.000 0.424 133 K N -0.279 120.084 120.400 -0.061 0.000 2.097 133 K HA -0.018 4.304 4.320 0.004 0.000 0.206 133 K C 2.017 178.551 176.600 -0.110 0.000 1.049 133 K CA 1.166 57.396 56.287 -0.096 0.000 0.933 133 K CB -0.196 32.211 32.500 -0.155 0.000 0.717 133 K HN 0.251 nan 8.250 nan 0.000 0.442 134 A N 1.321 124.043 122.820 -0.162 0.000 1.933 134 A HA -0.113 4.210 4.320 0.004 0.000 0.218 134 A C 2.075 179.676 177.584 0.028 0.000 1.175 134 A CA 1.221 53.174 52.037 -0.140 0.000 0.628 134 A CB -0.518 18.371 19.000 -0.185 0.000 0.814 134 A HN 0.154 nan 8.150 nan 0.000 0.444 135 L N -0.933 120.308 121.223 0.029 0.000 2.179 135 L HA -0.111 4.232 4.340 0.004 0.000 0.208 135 L C 2.512 179.471 176.870 0.148 0.000 1.096 135 L CA 1.027 55.923 54.840 0.093 0.000 0.779 135 L CB -0.465 41.635 42.059 0.067 0.000 0.922 135 L HN 0.450 nan 8.230 nan 0.000 0.443 136 E N 0.131 120.375 120.200 0.072 0.000 2.072 136 E HA -0.239 4.114 4.350 0.004 0.000 0.191 136 E C 2.122 178.753 176.600 0.051 0.000 0.985 136 E CA 0.991 57.419 56.400 0.045 0.000 0.801 136 E CB -0.088 29.619 29.700 0.011 0.000 0.750 136 E HN 0.260 nan 8.360 nan 0.000 0.452 137 L N 0.753 122.021 121.223 0.075 0.000 2.046 137 L HA -0.166 4.176 4.340 0.004 0.000 0.208 137 L C 2.155 179.111 176.870 0.144 0.000 1.077 137 L CA 1.482 56.391 54.840 0.115 0.000 0.747 137 L CB -0.555 41.605 42.059 0.168 0.000 0.896 137 L HN 0.058 nan 8.230 nan 0.000 0.432 138 F N 0.514 120.458 119.950 -0.011 0.000 2.069 138 F HA -0.229 4.298 4.527 0.002 0.000 0.298 138 F C 2.558 178.287 175.800 -0.119 0.000 1.113 138 F CA 1.861 59.792 58.000 -0.115 0.000 1.214 138 F CB -0.370 38.559 39.000 -0.118 0.000 0.978 138 F HN 0.011 nan 8.300 nan 0.000 0.474 139 R N 0.309 120.713 120.500 -0.160 0.000 2.092 139 R HA -0.165 4.178 4.340 0.004 0.000 0.231 139 R C 2.387 178.534 176.300 -0.256 0.000 1.119 139 R CA 1.542 57.467 56.100 -0.291 0.000 0.970 139 R CB -0.494 29.739 30.300 -0.111 0.000 0.864 139 R HN 0.337 nan 8.270 nan 0.000 0.440 140 K N 0.970 121.290 120.400 -0.134 0.000 2.026 140 K HA -0.176 4.147 4.320 0.004 0.000 0.208 140 K C 1.290 177.827 176.600 -0.105 0.000 1.048 140 K CA 2.014 58.245 56.287 -0.094 0.000 0.929 140 K CB 0.019 32.499 32.500 -0.033 0.000 0.713 140 K HN -0.021 nan 8.250 nan 0.000 0.439 141 D N 0.652 120.997 120.400 -0.092 0.000 2.144 141 D HA -0.110 4.533 4.640 0.004 0.000 0.200 141 D C 1.891 178.104 176.300 -0.146 0.000 0.978 141 D CA 0.898 54.860 54.000 -0.063 0.000 0.833 141 D CB -0.013 40.819 40.800 0.054 0.000 0.961 141 D HN 0.285 nan 8.370 nan 0.000 0.470 142 I N 0.759 121.144 120.570 -0.309 0.000 2.252 142 I HA -0.220 3.953 4.170 0.004 0.000 0.245 142 I C 2.316 178.253 176.117 -0.300 0.000 1.102 142 I CA 0.769 61.857 61.300 -0.354 0.000 1.385 142 I CB -0.104 37.513 38.000 -0.638 0.000 1.064 142 I HN -0.065 nan 8.210 nan 0.000 0.414 143 A N 0.723 123.345 122.820 -0.331 0.000 1.940 143 A HA -0.201 4.122 4.320 0.004 0.000 0.219 143 A C 2.503 180.050 177.584 -0.063 0.000 1.176 143 A CA 1.849 53.735 52.037 -0.252 0.000 0.631 143 A CB -0.730 18.149 19.000 -0.202 0.000 0.814 143 A HN 0.453 nan 8.150 nan 0.000 0.446 144 A N -0.684 122.107 122.820 -0.049 0.000 1.933 144 A HA -0.122 4.200 4.320 0.004 0.000 0.218 144 A C 2.072 179.684 177.584 0.046 0.000 1.175 144 A CA 2.172 54.210 52.037 0.002 0.000 0.628 144 A CB -0.323 18.675 19.000 -0.004 0.000 0.814 144 A HN 0.393 nan 8.150 nan 0.000 0.444 145 K N -1.342 119.095 120.400 0.061 0.000 2.062 145 K HA -0.024 4.298 4.320 0.004 0.000 0.205 145 K C 1.679 178.390 176.600 0.185 0.000 1.051 145 K CA 1.166 57.515 56.287 0.103 0.000 0.941 145 K CB -0.535 32.022 32.500 0.095 0.000 0.719 145 K HN 0.515 nan 8.250 nan 0.000 0.440 146 Y N 1.207 121.497 120.300 -0.016 0.000 2.128 146 Y HA -0.197 4.357 4.550 0.006 0.000 0.284 146 Y C 2.210 178.161 175.900 0.085 0.000 1.154 146 Y CA 1.415 59.537 58.100 0.037 0.000 1.149 146 Y CB -0.368 38.103 38.460 0.018 0.000 0.976 146 Y HN 0.041 nan 8.280 nan 0.000 0.505 147 K N 0.409 120.933 120.400 0.207 0.000 2.032 147 K HA -0.271 4.052 4.320 0.004 0.000 0.209 147 K C 2.192 178.843 176.600 0.085 0.000 1.048 147 K CA 1.861 58.217 56.287 0.114 0.000 0.927 147 K CB -0.242 32.297 32.500 0.065 0.000 0.712 147 K HN 0.390 nan 8.250 nan 0.000 0.441 148 E N 0.502 120.751 120.200 0.081 0.000 2.070 148 E HA -0.211 4.142 4.350 0.004 0.000 0.197 148 E C 1.853 178.491 176.600 0.063 0.000 1.004 148 E CA 1.340 57.775 56.400 0.057 0.000 0.805 148 E CB -0.042 29.688 29.700 0.050 0.000 0.744 148 E HN 0.363 nan 8.360 nan 0.000 0.451 149 L N -0.776 120.507 121.223 0.100 0.000 2.492 149 L HA 0.122 4.464 4.340 0.004 0.000 0.223 149 L C 1.302 178.260 176.870 0.147 0.000 1.132 149 L CA 0.487 55.408 54.840 0.136 0.000 0.850 149 L CB 0.176 42.323 42.059 0.146 0.000 0.966 149 L HN 0.438 nan 8.230 nan 0.000 0.454 150 G N -0.806 108.047 108.800 0.088 0.000 2.164 150 G HA2 -0.300 3.662 3.960 0.004 0.000 0.212 150 G HA3 -0.300 3.662 3.960 0.004 0.000 0.212 150 G C -0.073 174.685 174.900 -0.237 0.000 1.031 150 G CA -0.352 44.703 45.100 -0.075 0.000 0.730 150 G HN 0.344 nan 8.290 nan 0.000 0.501 151 Y N 0.090 120.371 120.300 -0.032 0.000 2.682 151 Y HA 0.463 5.015 4.550 0.003 0.000 0.251 151 Y C 1.109 177.073 175.900 0.107 0.000 1.172 151 Y CA 0.256 58.339 58.100 -0.029 0.000 1.186 151 Y CB 0.306 38.628 38.460 -0.230 0.000 1.216 151 Y HN 0.588 nan 8.280 nan 0.000 0.540 152 Q N 0.000 119.908 119.800 0.180 0.000 2.315 152 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 152 Q CA 0.000 55.880 55.803 0.127 0.000 1.022 152 Q CB 0.000 28.790 28.738 0.087 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481