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 1mlq_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTLL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 1 V N 2.302 122.209 119.914 -0.012 0.000 2.569 1 V HA 0.515 4.634 4.120 -0.001 0.000 0.301 1 V C -0.796 175.278 176.094 -0.034 0.000 1.044 1 V CA -0.565 61.739 62.300 0.005 0.000 0.874 1 V CB 1.973 33.805 31.823 0.015 0.000 1.002 1 V HN 0.723 nan 8.190 nan 0.000 0.424 2 L N 4.031 125.212 121.223 -0.070 0.000 2.395 2 L HA 0.518 4.858 4.340 -0.001 0.000 0.269 2 L C 0.942 177.756 176.870 -0.094 0.000 1.133 2 L CA 0.745 55.425 54.840 -0.266 0.000 0.812 2 L CB 1.751 43.271 42.059 -0.899 0.000 1.125 2 L HN 0.896 nan 8.230 nan 0.000 0.452 3 S N 0.685 116.329 115.700 -0.094 0.000 2.632 3 S HA 0.181 4.650 4.470 -0.001 0.000 0.267 3 S C 0.935 175.600 174.600 0.108 0.000 1.276 3 S CA -0.298 57.916 58.200 0.024 0.000 0.998 3 S CB 1.071 64.269 63.200 -0.003 0.000 0.953 3 S HN 0.638 nan 8.310 nan 0.000 0.547 4 E N 1.693 121.996 120.200 0.171 0.000 2.085 4 E HA -0.040 4.310 4.350 -0.001 0.000 0.194 4 E C 2.006 178.702 176.600 0.160 0.000 0.994 4 E CA 1.932 58.470 56.400 0.231 0.000 0.801 4 E CB -1.185 28.601 29.700 0.144 0.000 0.743 4 E HN 0.853 nan 8.360 nan 0.000 0.453 5 G N 0.242 109.087 108.800 0.075 0.000 2.442 5 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.219 5 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.219 5 G C 1.436 176.348 174.900 0.020 0.000 1.141 5 G CA 0.918 46.043 45.100 0.041 0.000 0.763 5 G HN 0.388 nan 8.290 nan 0.000 0.554 6 E N -0.437 119.739 120.200 -0.041 0.000 2.072 6 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 6 E C 2.214 178.751 176.600 -0.105 0.000 0.985 6 E CA 0.762 57.083 56.400 -0.133 0.000 0.801 6 E CB -0.213 29.320 29.700 -0.277 0.000 0.750 6 E HN 0.721 nan 8.360 nan 0.000 0.452 7 W N 1.350 122.662 121.300 0.020 0.000 2.363 7 W HA -0.178 4.481 4.660 -0.000 0.000 0.296 7 W C 2.580 179.124 176.519 0.041 0.000 1.212 7 W CA 0.260 57.620 57.345 0.025 0.000 1.260 7 W CB 0.048 29.519 29.460 0.019 0.000 1.131 7 W HN 0.068 nan 8.180 nan 0.000 0.530 8 Q N 0.308 120.260 119.800 0.254 0.000 2.084 8 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 8 Q C 2.226 178.328 176.000 0.170 0.000 0.978 8 Q CA 1.389 57.300 55.803 0.180 0.000 0.844 8 Q CB -1.032 27.771 28.738 0.109 0.000 0.898 8 Q HN 0.451 nan 8.270 nan 0.000 0.426 9 L N -0.115 121.181 121.223 0.122 0.000 2.127 9 L HA -0.164 4.175 4.340 -0.001 0.000 0.211 9 L C 2.362 179.352 176.870 0.200 0.000 1.089 9 L CA 0.655 55.573 54.840 0.129 0.000 0.757 9 L CB -0.375 41.717 42.059 0.054 0.000 0.899 9 L HN 0.032 nan 8.230 nan 0.000 0.434 10 V N -0.275 119.755 119.914 0.193 0.000 2.407 10 V HA -0.186 3.934 4.120 -0.001 0.000 0.245 10 V C 2.099 178.362 176.094 0.281 0.000 1.041 10 V CA 1.244 63.682 62.300 0.230 0.000 1.040 10 V CB -0.095 31.849 31.823 0.202 0.000 0.671 10 V HN 0.351 nan 8.190 nan 0.000 0.455 11 L N -0.718 120.672 121.223 0.280 0.000 2.492 11 L HA 0.000 4.340 4.340 -0.001 0.000 0.223 11 L C 2.334 179.355 176.870 0.252 0.000 1.132 11 L CA 0.722 55.718 54.840 0.259 0.000 0.850 11 L CB -0.539 41.642 42.059 0.203 0.000 0.966 11 L HN 0.438 nan 8.230 nan 0.000 0.454 12 H N -0.456 118.697 119.070 0.139 0.000 2.372 12 H HA -0.084 4.472 4.556 -0.001 0.000 0.301 12 H C 2.047 177.410 175.328 0.059 0.000 1.065 12 H CA 1.540 57.640 56.048 0.087 0.000 1.364 12 H CB 0.186 29.993 29.762 0.075 0.000 1.406 12 H HN 0.012 nan 8.280 nan 0.000 0.521 13 V N 0.434 120.406 119.914 0.097 0.000 2.871 13 V HA -0.117 4.002 4.120 -0.001 0.000 0.256 13 V C 1.935 177.938 176.094 -0.152 0.000 1.082 13 V CA 1.274 63.520 62.300 -0.088 0.000 1.105 13 V CB -0.553 31.349 31.823 0.133 0.000 0.713 13 V HN 0.678 nan 8.190 nan 0.000 0.473 14 W N 0.352 121.567 121.300 -0.142 0.000 2.402 14 W HA -0.107 4.553 4.660 -0.000 0.000 0.286 14 W C 2.205 178.603 176.519 -0.202 0.000 1.221 14 W CA 1.258 58.505 57.345 -0.164 0.000 1.257 14 W CB -0.132 29.288 29.460 -0.067 0.000 1.120 14 W HN 0.408 nan 8.180 nan 0.000 0.551 15 A N 0.739 123.501 122.820 -0.096 0.000 2.019 15 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 15 A C 1.953 179.364 177.584 -0.289 0.000 1.164 15 A CA 1.391 53.334 52.037 -0.157 0.000 0.644 15 A CB -0.432 18.511 19.000 -0.096 0.000 0.805 15 A HN 0.074 nan 8.150 nan 0.000 0.449 16 K N -0.334 119.818 120.400 -0.413 0.000 2.044 16 K HA 0.031 4.351 4.320 -0.001 0.000 0.204 16 K C 1.965 178.264 176.600 -0.501 0.000 1.049 16 K CA 1.142 57.170 56.287 -0.432 0.000 0.945 16 K CB -1.162 30.955 32.500 -0.639 0.000 0.724 16 K HN 0.310 nan 8.250 nan 0.000 0.440 17 V N 2.539 121.964 119.914 -0.814 0.000 2.324 17 V HA -0.241 3.879 4.120 -0.001 0.000 0.250 17 V C 2.007 177.565 176.094 -0.894 0.000 1.060 17 V CA 1.850 63.422 62.300 -1.213 0.000 1.042 17 V CB -0.555 30.341 31.823 -1.543 0.000 0.650 17 V HN 0.401 nan 8.190 nan 0.000 0.450 18 E N 0.100 119.873 120.200 -0.710 0.000 2.401 18 E HA -0.127 4.223 4.350 -0.001 0.000 0.199 18 E C 2.132 178.595 176.600 -0.228 0.000 1.023 18 E CA 0.866 57.019 56.400 -0.412 0.000 0.859 18 E CB -0.244 29.285 29.700 -0.285 0.000 0.780 18 E HN 0.650 nan 8.360 nan 0.000 0.523 19 A N 1.368 124.072 122.820 -0.194 0.000 2.066 19 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 19 A C 1.067 178.625 177.584 -0.042 0.000 1.157 19 A CA 0.936 52.921 52.037 -0.087 0.000 0.670 19 A CB 0.301 19.273 19.000 -0.046 0.000 0.804 19 A HN 0.068 nan 8.150 nan 0.000 0.453 20 D N -1.094 119.292 120.400 -0.023 0.000 2.621 20 D HA 0.318 4.958 4.640 -0.001 0.000 0.274 20 D C 0.732 177.080 176.300 0.079 0.000 1.215 20 D CA -0.245 53.789 54.000 0.056 0.000 0.810 20 D CB 0.407 41.279 40.800 0.120 0.000 1.248 20 D HN -0.107 nan 8.370 nan 0.000 0.517 21 V N 1.539 121.429 119.914 -0.041 0.000 2.295 21 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 21 V C 2.582 178.672 176.094 -0.006 0.000 1.049 21 V CA 2.250 64.506 62.300 -0.073 0.000 1.024 21 V CB -0.674 31.101 31.823 -0.079 0.000 0.648 21 V HN 0.543 nan 8.190 nan 0.000 0.447 22 A N 0.543 123.362 122.820 -0.003 0.000 1.877 22 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 22 A C 2.439 180.015 177.584 -0.012 0.000 1.186 22 A CA 1.998 54.030 52.037 -0.008 0.000 0.620 22 A CB -1.316 17.677 19.000 -0.012 0.000 0.822 22 A HN 0.526 nan 8.150 nan 0.000 0.443 23 G N -1.210 107.582 108.800 -0.013 0.000 2.418 23 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 23 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 23 G C 1.387 176.232 174.900 -0.091 0.000 1.158 23 G CA 1.374 46.433 45.100 -0.068 0.000 0.771 23 G HN 0.689 nan 8.290 nan 0.000 0.545 24 H N 0.204 119.214 119.070 -0.100 0.000 2.353 24 H HA 0.034 4.589 4.556 -0.001 0.000 0.300 24 H C 2.848 178.122 175.328 -0.090 0.000 1.090 24 H CA 1.374 57.359 56.048 -0.105 0.000 1.327 24 H CB -0.465 29.206 29.762 -0.150 0.000 1.383 24 H HN 0.347 nan 8.280 nan 0.000 0.508 25 G N 0.150 108.976 108.800 0.044 0.000 2.476 25 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.218 25 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.218 25 G C 1.573 176.439 174.900 -0.056 0.000 1.164 25 G CA 1.016 46.109 45.100 -0.010 0.000 0.768 25 G HN 0.396 nan 8.290 nan 0.000 0.560 26 Q N -0.143 119.617 119.800 -0.067 0.000 2.002 26 Q HA -0.141 4.198 4.340 -0.001 0.000 0.204 26 Q C 2.427 178.363 176.000 -0.105 0.000 0.988 26 Q CA 1.694 57.439 55.803 -0.097 0.000 0.843 26 Q CB -0.181 28.505 28.738 -0.087 0.000 0.908 26 Q HN 0.352 nan 8.270 nan 0.000 0.420 27 D N 0.299 120.643 120.400 -0.093 0.000 2.160 27 D HA -0.226 4.414 4.640 -0.001 0.000 0.189 27 D C 1.785 178.040 176.300 -0.075 0.000 1.003 27 D CA 1.387 55.336 54.000 -0.085 0.000 0.846 27 D CB -0.379 40.361 40.800 -0.101 0.000 0.949 27 D HN 0.245 nan 8.370 nan 0.000 0.446 28 I N 0.224 120.761 120.570 -0.056 0.000 2.091 28 I HA -0.291 3.879 4.170 -0.001 0.000 0.239 28 I C 2.529 178.540 176.117 -0.176 0.000 1.061 28 I CA 0.939 62.206 61.300 -0.056 0.000 1.317 28 I CB -0.259 37.740 38.000 -0.001 0.000 1.031 28 I HN 0.036 nan 8.210 nan 0.000 0.401 29 L N 0.117 121.179 121.223 -0.268 0.000 2.046 29 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 29 L C 2.517 178.945 176.870 -0.736 0.000 1.077 29 L CA 1.481 55.956 54.840 -0.608 0.000 0.747 29 L CB -0.403 41.327 42.059 -0.548 0.000 0.896 29 L HN 0.255 nan 8.230 nan 0.000 0.432 30 I N -0.620 119.761 120.570 -0.316 0.000 2.179 30 I HA -0.293 3.876 4.170 -0.001 0.000 0.242 30 I C 2.782 178.827 176.117 -0.120 0.000 1.088 30 I CA 0.858 62.086 61.300 -0.121 0.000 1.357 30 I CB -0.284 37.678 38.000 -0.064 0.000 1.051 30 I HN 0.243 nan 8.210 nan 0.000 0.409 31 R N 1.522 121.939 120.500 -0.138 0.000 2.105 31 R HA -0.206 4.134 4.340 -0.001 0.000 0.239 31 R C 2.036 178.265 176.300 -0.119 0.000 1.135 31 R CA 1.764 57.787 56.100 -0.130 0.000 0.967 31 R CB -1.109 29.134 30.300 -0.094 0.000 0.861 31 R HN 0.359 nan 8.270 nan 0.000 0.442 32 L N -0.466 120.658 121.223 -0.165 0.000 2.072 32 L HA 0.029 4.369 4.340 -0.001 0.000 0.205 32 L C 1.786 178.682 176.870 0.044 0.000 1.079 32 L CA 1.640 56.430 54.840 -0.083 0.000 0.752 32 L CB -0.522 41.416 42.059 -0.201 0.000 0.906 32 L HN 0.066 nan 8.230 nan 0.000 0.436 33 F N 0.270 120.203 119.950 -0.029 0.000 2.206 33 F HA -0.053 4.473 4.527 -0.001 0.000 0.298 33 F C 2.333 178.082 175.800 -0.085 0.000 1.090 33 F CA 0.951 58.922 58.000 -0.049 0.000 1.323 33 F CB -0.997 37.956 39.000 -0.077 0.000 1.028 33 F HN 0.075 nan 8.300 nan 0.000 0.492 34 K N -0.209 120.239 120.400 0.081 0.000 2.062 34 K HA -0.066 4.254 4.320 -0.001 0.000 0.205 34 K C 2.232 178.756 176.600 -0.128 0.000 1.051 34 K CA 1.520 57.789 56.287 -0.030 0.000 0.941 34 K CB -0.495 31.966 32.500 -0.064 0.000 0.719 34 K HN 0.093 nan 8.250 nan 0.000 0.440 35 S N 0.090 115.670 115.700 -0.200 0.000 2.368 35 S HA -0.069 4.401 4.470 -0.001 0.000 0.224 35 S C 0.566 174.709 174.600 -0.762 0.000 1.029 35 S CA 0.840 58.764 58.200 -0.461 0.000 0.988 35 S CB -0.066 62.837 63.200 -0.494 0.000 0.838 35 S HN 0.332 nan 8.310 nan 0.000 0.462 36 H N -0.214 118.735 119.070 -0.202 0.000 2.569 36 H HA 0.250 4.806 4.556 -0.001 0.000 0.247 36 H C -2.358 172.919 175.328 -0.084 0.000 1.346 36 H CA -1.721 54.167 56.048 -0.267 0.000 1.502 36 H CB 0.957 30.375 29.762 -0.575 0.000 1.512 36 H HN 0.169 nan 8.280 nan 0.000 0.502 37 P HA -0.214 nan 4.420 nan 0.000 0.217 37 P C 1.745 179.076 177.300 0.052 0.000 1.148 37 P CA 1.185 64.305 63.100 0.033 0.000 0.828 37 P CB 0.389 32.083 31.700 -0.010 0.000 0.783 38 E N -0.001 120.238 120.200 0.066 0.000 2.204 38 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 38 E C 1.409 178.068 176.600 0.098 0.000 0.990 38 E CA 2.055 58.517 56.400 0.105 0.000 0.821 38 E CB -1.627 28.175 29.700 0.170 0.000 0.750 38 E HN 0.332 nan 8.360 nan 0.000 0.477 39 T N -0.389 114.179 114.554 0.022 0.000 2.951 39 T HA -0.084 4.266 4.350 -0.001 0.000 0.268 39 T C 1.937 176.842 174.700 0.341 0.000 1.073 39 T CA 0.801 62.937 62.100 0.060 0.000 1.134 39 T CB -0.304 68.605 68.868 0.068 0.000 0.884 39 T HN 0.112 nan 8.240 nan 0.000 0.479 40 L N 1.686 123.004 121.223 0.159 0.000 2.131 40 L HA 0.052 4.391 4.340 -0.001 0.000 0.210 40 L C 2.293 179.216 176.870 0.088 0.000 1.092 40 L CA 1.592 56.345 54.840 -0.145 0.000 0.759 40 L CB -0.894 40.901 42.059 -0.440 0.000 0.903 40 L HN 0.302 nan 8.230 nan 0.000 0.435 41 E N -0.817 119.451 120.200 0.113 0.000 2.265 41 E HA -0.195 4.154 4.350 -0.001 0.000 0.196 41 E C 1.841 178.521 176.600 0.134 0.000 0.996 41 E CA 0.717 57.183 56.400 0.110 0.000 0.832 41 E CB 0.006 29.775 29.700 0.115 0.000 0.756 41 E HN 0.406 nan 8.360 nan 0.000 0.491 42 K N 0.122 120.639 120.400 0.195 0.000 2.283 42 K HA -0.041 4.279 4.320 -0.001 0.000 0.202 42 K C 0.059 176.582 176.600 -0.128 0.000 1.048 42 K CA 0.524 56.839 56.287 0.046 0.000 0.948 42 K CB -0.001 32.517 32.500 0.031 0.000 0.742 42 K HN 0.089 nan 8.250 nan 0.000 0.458 43 F N 2.001 121.940 119.950 -0.018 0.000 2.375 43 F HA 0.083 4.609 4.527 -0.001 0.000 0.362 43 F C 1.121 176.806 175.800 -0.191 0.000 1.129 43 F CA -0.441 57.472 58.000 -0.145 0.000 1.154 43 F CB 0.786 39.742 39.000 -0.074 0.000 1.205 43 F HN -0.125 nan 8.300 nan 0.000 0.513 44 D N 1.380 121.728 120.400 -0.086 0.000 2.312 44 D HA -0.107 4.533 4.640 -0.001 0.000 0.211 44 D C 2.194 178.425 176.300 -0.115 0.000 0.964 44 D CA 0.822 54.779 54.000 -0.073 0.000 0.877 44 D CB 0.017 40.770 40.800 -0.080 0.000 0.924 44 D HN 0.489 nan 8.370 nan 0.000 0.515 45 R N -0.727 119.599 120.500 -0.290 0.000 2.246 45 R HA 0.016 4.356 4.340 -0.001 0.000 0.199 45 R C 0.787 176.890 176.300 -0.328 0.000 0.984 45 R CA 0.558 56.414 56.100 -0.406 0.000 1.015 45 R CB 0.178 30.069 30.300 -0.681 0.000 0.930 45 R HN 0.011 nan 8.270 nan 0.000 0.475 46 F N -0.592 119.451 119.950 0.155 0.000 2.778 46 F HA 0.340 4.866 4.527 -0.001 0.000 0.314 46 F C 1.610 177.346 175.800 -0.106 0.000 1.073 46 F CA -0.638 57.371 58.000 0.015 0.000 1.218 46 F CB -0.261 38.632 39.000 -0.178 0.000 1.037 46 F HN -0.194 nan 8.300 nan 0.000 0.594 47 K N 0.725 121.192 120.400 0.112 0.000 2.137 47 K HA -0.308 4.011 4.320 -0.001 0.000 0.216 47 K C 2.132 178.730 176.600 -0.004 0.000 1.052 47 K CA 2.459 58.773 56.287 0.045 0.000 0.939 47 K CB -0.416 32.137 32.500 0.089 0.000 0.724 47 K HN 0.451 nan 8.250 nan 0.000 0.465 48 H N 0.048 119.114 119.070 -0.006 0.000 2.521 48 H HA -0.014 4.542 4.556 -0.001 0.000 0.286 48 H C 0.364 175.686 175.328 -0.009 0.000 1.034 48 H CA 0.333 56.378 56.048 -0.006 0.000 1.278 48 H CB -0.941 28.823 29.762 0.004 0.000 1.386 48 H HN 0.135 nan 8.280 nan 0.000 0.567 49 L N 1.931 122.727 121.223 -0.712 0.000 2.584 49 L HA -0.016 4.324 4.340 -0.001 0.000 0.272 49 L C 1.238 177.974 176.870 -0.223 0.000 1.195 49 L CA 0.316 54.888 54.840 -0.447 0.000 0.920 49 L CB 0.608 42.444 42.059 -0.372 0.000 1.173 49 L HN 0.173 nan 8.230 nan 0.000 0.489 50 K N 0.979 121.295 120.400 -0.139 0.000 2.308 50 K HA 0.079 4.398 4.320 -0.001 0.000 0.197 50 K C 0.653 177.210 176.600 -0.070 0.000 1.049 50 K CA 0.546 56.783 56.287 -0.084 0.000 0.991 50 K CB 0.465 32.936 32.500 -0.048 0.000 0.836 50 K HN 0.811 nan 8.250 nan 0.000 0.500 51 T N -2.691 111.822 114.554 -0.069 0.000 2.887 51 T HA 0.194 4.544 4.350 -0.001 0.000 0.292 51 T C 0.755 175.424 174.700 -0.051 0.000 1.087 51 T CA -0.905 61.164 62.100 -0.052 0.000 1.009 51 T CB 2.197 71.042 68.868 -0.039 0.000 1.203 51 T HN 0.059 nan 8.240 nan 0.000 0.518 52 E N 0.175 120.352 120.200 -0.039 0.000 2.150 52 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 52 E C 2.147 178.723 176.600 -0.039 0.000 0.985 52 E CA 1.167 57.546 56.400 -0.035 0.000 0.814 52 E CB -0.489 29.191 29.700 -0.032 0.000 0.752 52 E HN 0.739 nan 8.360 nan 0.000 0.466 53 A N 0.999 123.798 122.820 -0.036 0.000 1.898 53 A HA -0.203 4.117 4.320 -0.001 0.000 0.216 53 A C 1.946 179.508 177.584 -0.036 0.000 1.181 53 A CA 1.534 53.551 52.037 -0.033 0.000 0.620 53 A CB -0.447 18.536 19.000 -0.027 0.000 0.819 53 A HN 0.316 nan 8.150 nan 0.000 0.442 54 E N -0.714 119.461 120.200 -0.043 0.000 2.077 54 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 54 E C 2.092 178.654 176.600 -0.063 0.000 0.989 54 E CA 1.442 57.813 56.400 -0.048 0.000 0.800 54 E CB -0.238 29.422 29.700 -0.066 0.000 0.746 54 E HN 0.661 nan 8.360 nan 0.000 0.452 55 M N 0.316 119.871 119.600 -0.074 0.000 2.086 55 M HA -0.202 4.278 4.480 -0.001 0.000 0.261 55 M C 2.194 178.448 176.300 -0.077 0.000 1.067 55 M CA 1.490 56.740 55.300 -0.084 0.000 1.116 55 M CB -0.162 32.411 32.600 -0.045 0.000 1.348 55 M HN -0.081 nan 8.290 nan 0.000 0.407 56 K N 0.028 120.394 120.400 -0.058 0.000 2.209 56 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 56 K C 1.718 178.290 176.600 -0.047 0.000 1.048 56 K CA 1.313 57.568 56.287 -0.055 0.000 0.940 56 K CB -0.093 32.380 32.500 -0.046 0.000 0.729 56 K HN 0.311 nan 8.250 nan 0.000 0.451 57 A N 0.461 123.258 122.820 -0.038 0.000 2.238 57 A HA 0.037 4.357 4.320 -0.001 0.000 0.210 57 A C 0.821 178.396 177.584 -0.015 0.000 1.179 57 A CA -0.058 51.966 52.037 -0.023 0.000 0.827 57 A CB 0.220 19.212 19.000 -0.013 0.000 0.856 57 A HN 0.132 nan 8.150 nan 0.000 0.488 58 S N 0.069 115.751 115.700 -0.031 0.000 2.455 58 S HA 0.194 4.663 4.470 -0.001 0.000 0.278 58 S C 0.938 175.528 174.600 -0.015 0.000 1.216 58 S CA -0.169 58.023 58.200 -0.012 0.000 1.055 58 S CB 0.757 63.928 63.200 -0.048 0.000 0.939 58 S HN 0.428 nan 8.310 nan 0.000 0.494 59 E N 3.987 124.202 120.200 0.026 0.000 2.072 59 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 59 E C 1.131 177.764 176.600 0.056 0.000 0.985 59 E CA 1.705 58.124 56.400 0.032 0.000 0.801 59 E CB -0.092 29.636 29.700 0.047 0.000 0.750 59 E HN 0.783 nan 8.360 nan 0.000 0.452 60 D N 0.005 120.474 120.400 0.116 0.000 2.106 60 D HA -0.196 4.443 4.640 -0.001 0.000 0.191 60 D C 1.995 178.374 176.300 0.131 0.000 0.997 60 D CA 1.029 55.164 54.000 0.225 0.000 0.834 60 D CB -0.386 40.679 40.800 0.442 0.000 0.956 60 D HN 0.209 nan 8.370 nan 0.000 0.448 61 L N 0.485 121.579 121.223 -0.215 0.000 2.079 61 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 61 L C 2.156 178.900 176.870 -0.210 0.000 1.081 61 L CA 1.585 56.055 54.840 -0.616 0.000 0.752 61 L CB -0.099 41.550 42.059 -0.685 0.000 0.896 61 L HN -0.023 nan 8.230 nan 0.000 0.433 62 K N -0.210 120.128 120.400 -0.104 0.000 2.103 62 K HA -0.167 4.153 4.320 -0.001 0.000 0.204 62 K C 2.052 178.652 176.600 -0.001 0.000 1.052 62 K CA 1.159 57.414 56.287 -0.054 0.000 0.945 62 K CB 0.022 32.498 32.500 -0.040 0.000 0.722 62 K HN 0.261 nan 8.250 nan 0.000 0.443 63 K N -0.579 119.851 120.400 0.049 0.000 2.057 63 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 63 K C 2.156 178.819 176.600 0.104 0.000 1.050 63 K CA 1.638 57.976 56.287 0.084 0.000 0.935 63 K CB -0.280 32.295 32.500 0.125 0.000 0.715 63 K HN 0.292 nan 8.250 nan 0.000 0.439 64 H N 0.253 119.394 119.070 0.118 0.000 2.423 64 H HA -0.018 4.537 4.556 -0.001 0.000 0.297 64 H C 1.946 177.344 175.328 0.117 0.000 1.075 64 H CA 1.632 57.788 56.048 0.180 0.000 1.342 64 H CB -0.345 29.621 29.762 0.341 0.000 1.395 64 H HN 0.250 nan 8.280 nan 0.000 0.530 65 G N -0.318 108.443 108.800 -0.064 0.000 2.432 65 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.219 65 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.219 65 G C 1.782 176.636 174.900 -0.076 0.000 1.135 65 G CA 1.061 46.111 45.100 -0.085 0.000 0.767 65 G HN 0.375 nan 8.290 nan 0.000 0.550 66 V N 0.917 120.801 119.914 -0.049 0.000 2.307 66 V HA -0.164 3.955 4.120 -0.001 0.000 0.245 66 V C 3.142 179.218 176.094 -0.031 0.000 1.045 66 V CA 2.304 64.589 62.300 -0.025 0.000 1.024 66 V CB -0.914 30.907 31.823 -0.003 0.000 0.651 66 V HN 0.384 nan 8.190 nan 0.000 0.449 67 T N 0.665 115.182 114.554 -0.062 0.000 2.635 67 T HA -0.289 4.060 4.350 -0.001 0.000 0.267 67 T C 1.912 176.575 174.700 -0.062 0.000 1.040 67 T CA 2.228 64.296 62.100 -0.054 0.000 1.156 67 T CB -0.457 68.369 68.868 -0.070 0.000 0.863 67 T HN 0.389 nan 8.240 nan 0.000 0.430 68 L N 0.395 121.524 121.223 -0.157 0.000 1.990 68 L HA -0.109 4.231 4.340 -0.001 0.000 0.213 68 L C 2.379 179.263 176.870 0.024 0.000 1.072 68 L CA 1.588 56.397 54.840 -0.051 0.000 0.755 68 L CB -0.333 41.691 42.059 -0.057 0.000 0.889 68 L HN 0.282 nan 8.230 nan 0.000 0.432 69 L N -0.982 120.267 121.223 0.044 0.000 2.093 69 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 69 L C 2.509 179.487 176.870 0.180 0.000 1.085 69 L CA 1.591 56.523 54.840 0.152 0.000 0.755 69 L CB -0.859 41.267 42.059 0.112 0.000 0.904 69 L HN 0.339 nan 8.230 nan 0.000 0.435 70 T N 0.182 114.794 114.554 0.097 0.000 2.684 70 T HA -0.222 4.127 4.350 -0.001 0.000 0.267 70 T C 2.015 176.757 174.700 0.070 0.000 1.036 70 T CA 1.502 63.658 62.100 0.092 0.000 1.148 70 T CB -0.272 68.629 68.868 0.055 0.000 0.863 70 T HN 0.458 nan 8.240 nan 0.000 0.436 71 A N 1.123 123.969 122.820 0.042 0.000 1.908 71 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 71 A C 2.259 179.811 177.584 -0.053 0.000 1.181 71 A CA 1.391 53.436 52.037 0.013 0.000 0.627 71 A CB -0.787 18.231 19.000 0.030 0.000 0.818 71 A HN 0.402 nan 8.150 nan 0.000 0.445 72 L N 0.040 121.212 121.223 -0.085 0.000 2.027 72 L HA 0.036 4.375 4.340 -0.001 0.000 0.206 72 L C 2.412 179.082 176.870 -0.334 0.000 1.074 72 L CA 2.332 57.016 54.840 -0.260 0.000 0.745 72 L CB -1.203 40.715 42.059 -0.236 0.000 0.898 72 L HN 0.291 nan 8.230 nan 0.000 0.433 73 G N -0.873 107.848 108.800 -0.132 0.000 2.440 73 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.218 73 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.218 73 G C 1.585 176.390 174.900 -0.158 0.000 1.154 73 G CA 0.854 45.849 45.100 -0.175 0.000 0.767 73 G HN 0.642 nan 8.290 nan 0.000 0.552 74 A N 0.232 123.016 122.820 -0.060 0.000 2.019 74 A HA 0.135 4.454 4.320 -0.001 0.000 0.219 74 A C 2.356 179.896 177.584 -0.073 0.000 1.164 74 A CA 1.060 53.070 52.037 -0.045 0.000 0.644 74 A CB -0.251 18.746 19.000 -0.006 0.000 0.805 74 A HN 0.410 nan 8.150 nan 0.000 0.449 75 I N -0.719 119.782 120.570 -0.114 0.000 2.333 75 I HA -0.163 4.007 4.170 -0.001 0.000 0.246 75 I C 2.228 178.286 176.117 -0.099 0.000 1.106 75 I CA 0.736 61.989 61.300 -0.080 0.000 1.411 75 I CB -0.144 37.767 38.000 -0.148 0.000 1.082 75 I HN 0.277 nan 8.210 nan 0.000 0.420 76 L N 0.359 121.442 121.223 -0.234 0.000 2.093 76 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 76 L C 2.330 179.045 176.870 -0.257 0.000 1.085 76 L CA 1.362 56.075 54.840 -0.212 0.000 0.755 76 L CB -0.509 41.294 42.059 -0.426 0.000 0.904 76 L HN 0.134 nan 8.230 nan 0.000 0.435 77 K N -0.245 120.021 120.400 -0.223 0.000 2.360 77 K HA -0.133 4.187 4.320 -0.001 0.000 0.201 77 K C 1.887 178.355 176.600 -0.220 0.000 1.046 77 K CA 0.618 56.798 56.287 -0.180 0.000 0.945 77 K CB 0.067 32.511 32.500 -0.094 0.000 0.750 77 K HN 0.018 nan 8.250 nan 0.000 0.464 78 K N 1.013 121.289 120.400 -0.205 0.000 2.283 78 K HA -0.039 4.280 4.320 -0.001 0.000 0.202 78 K C 0.160 176.564 176.600 -0.327 0.000 1.048 78 K CA 0.684 56.867 56.287 -0.173 0.000 0.948 78 K CB -0.061 32.404 32.500 -0.058 0.000 0.742 78 K HN 0.081 nan 8.250 nan 0.000 0.458 79 K N -0.782 119.157 120.400 -0.768 0.000 3.096 79 K HA -0.250 4.069 4.320 -0.001 0.000 0.266 79 K C 0.644 176.695 176.600 -0.915 0.000 1.043 79 K CA 0.320 55.607 56.287 -1.667 0.000 0.758 79 K CB -1.785 29.900 32.500 -1.359 0.000 1.260 79 K HN 0.459 nan 8.250 nan 0.000 0.481 80 G N -0.626 107.874 108.800 -0.499 0.000 2.259 80 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.217 80 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.217 80 G C -0.185 174.243 174.900 -0.787 0.000 1.001 80 G CA 0.153 45.008 45.100 -0.408 0.000 0.627 80 G HN 0.510 nan 8.290 nan 0.000 0.501 81 H N 1.542 120.389 119.070 -0.371 0.000 2.680 81 H HA 0.461 5.017 4.556 0.000 0.000 0.224 81 H C 1.341 176.542 175.328 -0.212 0.000 1.866 81 H CA 0.448 56.330 56.048 -0.277 0.000 1.302 81 H CB -0.455 29.201 29.762 -0.176 0.000 1.709 81 H HN 0.753 nan 8.280 nan 0.000 0.537 82 H N -0.648 118.436 119.070 0.023 0.000 2.674 82 H HA 0.141 4.696 4.556 -0.001 0.000 0.274 82 H C 0.473 175.822 175.328 0.035 0.000 1.121 82 H CA -0.166 55.898 56.048 0.026 0.000 1.132 82 H CB 0.552 30.330 29.762 0.027 0.000 1.606 82 H HN 0.284 nan 8.280 nan 0.000 0.558 83 E N 2.574 122.893 120.200 0.198 0.000 2.086 83 E HA -0.241 4.109 4.350 -0.001 0.000 0.205 83 E C 2.430 179.106 176.600 0.126 0.000 1.027 83 E CA 2.080 58.583 56.400 0.170 0.000 0.830 83 E CB -0.387 29.363 29.700 0.083 0.000 0.751 83 E HN 0.617 nan 8.360 nan 0.000 0.456 84 A N 0.723 123.601 122.820 0.097 0.000 1.898 84 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 84 A C 2.045 179.675 177.584 0.076 0.000 1.181 84 A CA 1.667 53.747 52.037 0.072 0.000 0.620 84 A CB -0.505 18.527 19.000 0.053 0.000 0.819 84 A HN 0.156 nan 8.150 nan 0.000 0.442 85 E N -0.354 119.900 120.200 0.090 0.000 2.118 85 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 85 E C 1.756 178.400 176.600 0.073 0.000 0.992 85 E CA 0.878 57.324 56.400 0.077 0.000 0.804 85 E CB -0.350 29.398 29.700 0.079 0.000 0.741 85 E HN 0.440 nan 8.360 nan 0.000 0.458 86 L N 0.767 122.038 121.223 0.080 0.000 2.201 86 L HA -0.126 4.213 4.340 -0.001 0.000 0.212 86 L C 1.747 178.645 176.870 0.047 0.000 1.105 86 L CA 1.548 56.414 54.840 0.044 0.000 0.775 86 L CB -0.225 41.842 42.059 0.013 0.000 0.913 86 L HN 0.006 nan 8.230 nan 0.000 0.440 87 K N -0.135 120.301 120.400 0.059 0.000 1.987 87 K HA -0.166 4.154 4.320 -0.001 0.000 0.216 87 K C -0.390 176.248 176.600 0.063 0.000 1.051 87 K CA 2.030 58.351 56.287 0.057 0.000 0.942 87 K CB -1.429 31.102 32.500 0.051 0.000 0.722 87 K HN 0.297 nan 8.250 nan 0.000 0.444 88 P HA -0.171 nan 4.420 nan 0.000 0.219 88 P C 1.380 178.746 177.300 0.109 0.000 1.146 88 P CA 1.106 64.250 63.100 0.073 0.000 0.808 88 P CB 0.094 31.837 31.700 0.071 0.000 0.779 89 L N -0.079 121.208 121.223 0.108 0.000 2.072 89 L HA 0.068 4.407 4.340 -0.001 0.000 0.205 89 L C 2.506 179.474 176.870 0.164 0.000 1.079 89 L CA 1.808 56.723 54.840 0.126 0.000 0.752 89 L CB -1.376 40.712 42.059 0.048 0.000 0.906 89 L HN -0.105 nan 8.230 nan 0.000 0.436 90 A N -1.035 121.857 122.820 0.121 0.000 1.930 90 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 90 A C 2.308 180.019 177.584 0.212 0.000 1.175 90 A CA 1.703 53.865 52.037 0.208 0.000 0.627 90 A CB -0.672 18.416 19.000 0.147 0.000 0.815 90 A HN 0.639 nan 8.150 nan 0.000 0.443 91 Q N 0.364 120.230 119.800 0.110 0.000 2.119 91 Q HA -0.165 4.174 4.340 -0.001 0.000 0.201 91 Q C 2.192 178.165 176.000 -0.044 0.000 0.972 91 Q CA 2.190 58.008 55.803 0.024 0.000 0.847 91 Q CB -0.178 28.566 28.738 0.010 0.000 0.903 91 Q HN 0.770 nan 8.270 nan 0.000 0.433 92 S N -1.051 114.655 115.700 0.009 0.000 2.395 92 S HA -0.120 4.350 4.470 -0.001 0.000 0.225 92 S C 1.450 175.824 174.600 -0.377 0.000 1.027 92 S CA 0.975 59.054 58.200 -0.201 0.000 0.965 92 S CB -0.406 62.735 63.200 -0.098 0.000 0.812 92 S HN 0.498 nan 8.310 nan 0.000 0.482 93 H N 1.757 120.787 119.070 -0.067 0.000 2.436 93 H HA 0.446 5.001 4.556 -0.001 0.000 0.294 93 H C 2.390 177.597 175.328 -0.201 0.000 1.048 93 H CA 1.025 57.109 56.048 0.060 0.000 1.353 93 H CB -0.500 29.443 29.762 0.302 0.000 1.414 93 H HN 0.577 nan 8.280 nan 0.000 0.536 94 A N -0.517 122.154 122.820 -0.248 0.000 1.970 94 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 94 A C 2.068 179.124 177.584 -0.881 0.000 1.170 94 A CA 1.743 53.199 52.037 -0.969 0.000 0.645 94 A CB -0.234 18.253 19.000 -0.856 0.000 0.816 94 A HN 0.394 nan 8.150 nan 0.000 0.447 95 T N -1.526 112.730 114.554 -0.498 0.000 3.042 95 T HA 0.099 4.448 4.350 -0.001 0.000 0.245 95 T C 1.921 176.413 174.700 -0.347 0.000 1.029 95 T CA 1.049 62.917 62.100 -0.386 0.000 1.120 95 T CB 0.171 68.893 68.868 -0.245 0.000 0.917 95 T HN 0.432 nan 8.240 nan 0.000 0.467 96 K N 0.131 120.284 120.400 -0.411 0.000 2.063 96 K HA -0.013 4.306 4.320 -0.001 0.000 0.204 96 K C 2.182 178.568 176.600 -0.356 0.000 1.039 96 K CA 0.704 56.744 56.287 -0.411 0.000 0.957 96 K CB 0.086 32.263 32.500 -0.539 0.000 0.764 96 K HN 0.283 nan 8.250 nan 0.000 0.447 97 H N 0.476 119.381 119.070 -0.275 0.000 2.415 97 H HA 0.116 4.672 4.556 -0.001 0.000 0.297 97 H C 0.068 175.250 175.328 -0.243 0.000 1.048 97 H CA 0.724 56.597 56.048 -0.290 0.000 1.365 97 H CB 0.164 29.674 29.762 -0.420 0.000 1.421 97 H HN 0.004 nan 8.280 nan 0.000 0.533 98 K N 0.383 120.647 120.400 -0.226 0.000 4.278 98 K HA -0.090 4.229 4.320 -0.001 0.000 0.306 98 K C -1.430 175.152 176.600 -0.030 0.000 1.041 98 K CA 0.128 56.253 56.287 -0.270 0.000 0.957 98 K CB -1.454 30.953 32.500 -0.156 0.000 1.522 98 K HN 0.171 nan 8.250 nan 0.000 0.437 99 I N 2.367 122.980 120.570 0.071 0.000 2.354 99 I HA 0.285 4.455 4.170 -0.001 0.000 0.286 99 I C -1.893 174.403 176.117 0.298 0.000 1.007 99 I CA -2.850 58.574 61.300 0.208 0.000 1.167 99 I CB 0.826 39.052 38.000 0.376 0.000 1.320 99 I HN 0.066 nan 8.210 nan 0.000 0.458 100 P HA 0.158 nan 4.420 nan 0.000 0.269 100 P C 1.351 178.663 177.300 0.020 0.000 1.209 100 P CA -0.315 62.742 63.100 -0.070 0.000 0.776 100 P CB 1.327 32.785 31.700 -0.404 0.000 0.876 101 I N 1.654 122.249 120.570 0.042 0.000 2.194 101 I HA -0.269 3.900 4.170 -0.001 0.000 0.246 101 I C 2.200 178.256 176.117 -0.102 0.000 1.093 101 I CA 1.967 63.249 61.300 -0.030 0.000 1.355 101 I CB -1.188 36.764 38.000 -0.079 0.000 1.046 101 I HN 0.473 nan 8.210 nan 0.000 0.413 102 K N 0.987 121.279 120.400 -0.181 0.000 2.113 102 K HA -0.241 4.079 4.320 -0.001 0.000 0.208 102 K C 2.092 178.395 176.600 -0.494 0.000 1.047 102 K CA 1.720 57.803 56.287 -0.339 0.000 0.928 102 K CB -0.437 31.872 32.500 -0.317 0.000 0.716 102 K HN 0.183 nan 8.250 nan 0.000 0.446 103 Y N 0.666 120.727 120.300 -0.398 0.000 2.242 103 Y HA -0.027 4.522 4.550 -0.001 0.000 0.291 103 Y C 1.954 177.824 175.900 -0.050 0.000 1.137 103 Y CA 0.708 58.671 58.100 -0.227 0.000 1.181 103 Y CB -0.556 37.964 38.460 0.100 0.000 0.989 103 Y HN 0.007 nan 8.280 nan 0.000 0.527 104 L N -0.442 120.871 121.223 0.150 0.000 2.201 104 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 104 L C 2.120 179.049 176.870 0.098 0.000 1.105 104 L CA 1.220 56.152 54.840 0.154 0.000 0.775 104 L CB -0.452 41.660 42.059 0.088 0.000 0.913 104 L HN 0.203 nan 8.230 nan 0.000 0.440 105 E N -0.240 119.948 120.200 -0.021 0.000 2.072 105 E HA -0.163 4.187 4.350 -0.001 0.000 0.190 105 E C 2.160 178.832 176.600 0.120 0.000 0.982 105 E CA 0.966 57.369 56.400 0.004 0.000 0.803 105 E CB -0.029 29.620 29.700 -0.085 0.000 0.755 105 E HN 0.282 nan 8.360 nan 0.000 0.453 106 F N 0.765 120.699 119.950 -0.026 0.000 2.126 106 F HA -0.168 4.358 4.527 -0.001 0.000 0.299 106 F C 2.291 178.088 175.800 -0.004 0.000 1.096 106 F CA 0.743 58.641 58.000 -0.169 0.000 1.255 106 F CB -0.725 38.006 39.000 -0.449 0.000 0.997 106 F HN 0.046 nan 8.300 nan 0.000 0.479 107 I N -1.141 119.581 120.570 0.253 0.000 2.676 107 I HA -0.204 3.965 4.170 -0.001 0.000 0.259 107 I C 2.142 178.359 176.117 0.167 0.000 1.194 107 I CA 0.662 62.077 61.300 0.190 0.000 1.473 107 I CB -0.181 37.937 38.000 0.196 0.000 1.096 107 I HN -0.024 nan 8.210 nan 0.000 0.443 108 S N 0.307 116.112 115.700 0.175 0.000 2.371 108 S HA -0.213 4.256 4.470 -0.001 0.000 0.224 108 S C 1.857 176.557 174.600 0.166 0.000 1.029 108 S CA 1.377 59.672 58.200 0.157 0.000 0.978 108 S CB -0.185 63.105 63.200 0.150 0.000 0.833 108 S HN 0.543 nan 8.310 nan 0.000 0.466 109 E N 1.218 121.529 120.200 0.184 0.000 2.106 109 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 109 E C 2.062 178.777 176.600 0.192 0.000 0.984 109 E CA 0.967 57.482 56.400 0.192 0.000 0.806 109 E CB -0.198 29.634 29.700 0.221 0.000 0.750 109 E HN 0.466 nan 8.360 nan 0.000 0.458 110 A N 0.949 123.872 122.820 0.171 0.000 1.930 110 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 110 A C 2.121 179.799 177.584 0.156 0.000 1.175 110 A CA 1.040 53.160 52.037 0.139 0.000 0.627 110 A CB -0.489 18.558 19.000 0.078 0.000 0.815 110 A HN 0.305 nan 8.150 nan 0.000 0.443 111 I N -0.393 120.263 120.570 0.143 0.000 2.179 111 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 111 I C 2.250 178.442 176.117 0.124 0.000 1.088 111 I CA 1.330 62.711 61.300 0.135 0.000 1.357 111 I CB -0.227 37.859 38.000 0.143 0.000 1.051 111 I HN 0.285 nan 8.210 nan 0.000 0.409 112 I N -0.218 120.455 120.570 0.171 0.000 2.361 112 I HA -0.327 3.842 4.170 -0.001 0.000 0.251 112 I C 2.578 178.805 176.117 0.182 0.000 1.133 112 I CA 1.362 62.794 61.300 0.221 0.000 1.413 112 I CB -0.449 37.720 38.000 0.282 0.000 1.073 112 I HN 0.313 nan 8.210 nan 0.000 0.424 113 H N 0.508 119.639 119.070 0.101 0.000 2.293 113 H HA -0.143 4.412 4.556 -0.001 0.000 0.300 113 H C 2.185 177.564 175.328 0.083 0.000 1.082 113 H CA 2.125 58.224 56.048 0.085 0.000 1.308 113 H CB -0.146 29.647 29.762 0.051 0.000 1.375 113 H HN 0.018 nan 8.280 nan 0.000 0.495 114 V N 0.902 120.865 119.914 0.081 0.000 2.343 114 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 114 V C 2.679 178.725 176.094 -0.079 0.000 1.051 114 V CA 1.882 64.189 62.300 0.010 0.000 1.036 114 V CB -0.618 31.248 31.823 0.072 0.000 0.654 114 V HN 0.436 nan 8.190 nan 0.000 0.451 115 L N -0.586 120.555 121.223 -0.137 0.000 2.046 115 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 115 L C 2.567 179.268 176.870 -0.283 0.000 1.077 115 L CA 2.231 56.892 54.840 -0.299 0.000 0.747 115 L CB -0.954 40.506 42.059 -0.997 0.000 0.896 115 L HN 0.470 nan 8.230 nan 0.000 0.432 116 H N 0.214 119.123 119.070 -0.269 0.000 2.319 116 H HA -0.154 4.402 4.556 0.000 0.000 0.299 116 H C 2.396 177.676 175.328 -0.080 0.000 1.092 116 H CA 2.086 58.162 56.048 0.047 0.000 1.302 116 H CB 0.135 29.982 29.762 0.142 0.000 1.373 116 H HN 0.167 nan 8.280 nan 0.000 0.497 117 S N 0.290 115.912 115.700 -0.129 0.000 2.368 117 S HA -0.092 4.378 4.470 -0.001 0.000 0.225 117 S C 2.084 176.537 174.600 -0.245 0.000 1.030 117 S CA 1.238 59.314 58.200 -0.206 0.000 0.999 117 S CB -0.056 63.028 63.200 -0.194 0.000 0.844 117 S HN 0.448 nan 8.310 nan 0.000 0.459 118 R N 0.307 120.618 120.500 -0.315 0.000 2.080 118 R HA 0.086 4.425 4.340 -0.001 0.000 0.222 118 R C 0.240 176.176 176.300 -0.608 0.000 1.107 118 R CA 0.827 56.614 56.100 -0.523 0.000 0.980 118 R CB -0.085 29.746 30.300 -0.782 0.000 0.879 118 R HN 0.468 nan 8.270 nan 0.000 0.439 119 H N 0.587 119.604 119.070 -0.089 0.000 2.351 119 H HA 0.203 4.759 4.556 -0.001 0.000 0.232 119 H C -1.851 173.485 175.328 0.013 0.000 1.452 119 H CA -1.928 54.097 56.048 -0.039 0.000 1.236 119 H CB 0.927 30.665 29.762 -0.040 0.000 1.579 119 H HN 0.122 nan 8.280 nan 0.000 0.535 120 P HA -0.056 nan 4.420 nan 0.000 0.221 120 P C 1.673 179.017 177.300 0.073 0.000 1.150 120 P CA 0.849 63.942 63.100 -0.011 0.000 0.800 120 P CB 0.162 31.786 31.700 -0.127 0.000 0.787 121 G N -0.584 108.269 108.800 0.088 0.000 2.712 121 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.212 121 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.212 121 G C 1.266 176.253 174.900 0.145 0.000 1.142 121 G CA 0.148 45.304 45.100 0.094 0.000 0.789 121 G HN 0.214 nan 8.290 nan 0.000 0.535 122 N N -0.593 118.232 118.700 0.208 0.000 2.197 122 N HA 0.180 4.920 4.740 -0.001 0.000 0.228 122 N C -0.838 174.880 175.510 0.347 0.000 1.212 122 N CA -0.355 52.848 53.050 0.256 0.000 0.883 122 N CB 0.700 39.307 38.487 0.200 0.000 1.107 122 N HN 0.182 nan 8.380 nan 0.000 0.519 123 F N 0.857 120.870 119.950 0.105 0.000 2.688 123 F HA 0.469 4.995 4.527 -0.001 0.000 0.376 123 F C 0.937 176.802 175.800 0.109 0.000 1.428 123 F CA -0.976 57.093 58.000 0.115 0.000 1.156 123 F CB 0.075 39.160 39.000 0.143 0.000 1.141 123 F HN -0.178 nan 8.300 nan 0.000 0.521 124 G N 0.359 109.167 108.800 0.013 0.000 2.611 124 G HA2 0.346 4.306 3.960 -0.001 0.000 0.273 124 G HA3 0.346 4.306 3.960 -0.001 0.000 0.273 124 G C 1.135 175.949 174.900 -0.143 0.000 1.305 124 G CA 0.002 45.087 45.100 -0.026 0.000 1.010 124 G HN 0.477 nan 8.290 nan 0.000 0.509 125 A N -0.557 122.211 122.820 -0.087 0.000 1.917 125 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 125 A C 2.010 179.512 177.584 -0.138 0.000 1.182 125 A CA 2.412 54.385 52.037 -0.108 0.000 0.633 125 A CB -0.463 18.505 19.000 -0.054 0.000 0.819 125 A HN 0.546 nan 8.150 nan 0.000 0.448 126 D N -0.349 119.987 120.400 -0.108 0.000 2.123 126 D HA 0.044 4.684 4.640 -0.001 0.000 0.200 126 D C 2.236 178.454 176.300 -0.136 0.000 0.976 126 D CA 1.424 55.364 54.000 -0.100 0.000 0.831 126 D CB -0.458 40.304 40.800 -0.064 0.000 0.974 126 D HN 0.425 nan 8.370 nan 0.000 0.469 127 A N 0.708 123.431 122.820 -0.161 0.000 1.969 127 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 127 A C 2.105 179.452 177.584 -0.396 0.000 1.169 127 A CA 1.529 53.465 52.037 -0.169 0.000 0.635 127 A CB -0.557 18.407 19.000 -0.058 0.000 0.810 127 A HN 0.239 nan 8.150 nan 0.000 0.445 128 Q N -0.583 118.806 119.800 -0.685 0.000 2.123 128 Q HA -0.050 4.290 4.340 -0.001 0.000 0.199 128 Q C 1.987 177.828 176.000 -0.264 0.000 0.966 128 Q CA 1.358 56.692 55.803 -0.782 0.000 0.845 128 Q CB -0.476 27.825 28.738 -0.729 0.000 0.907 128 Q HN 0.536 nan 8.270 nan 0.000 0.439 129 G N 0.215 108.899 108.800 -0.193 0.000 2.432 129 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.219 129 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.219 129 G C 1.403 176.239 174.900 -0.107 0.000 1.135 129 G CA 0.750 45.782 45.100 -0.114 0.000 0.767 129 G HN 0.475 nan 8.290 nan 0.000 0.550 130 A N 0.250 122.998 122.820 -0.121 0.000 1.897 130 A HA 0.098 4.418 4.320 -0.001 0.000 0.215 130 A C 2.276 179.794 177.584 -0.110 0.000 1.181 130 A CA 2.063 54.019 52.037 -0.136 0.000 0.620 130 A CB -0.341 18.587 19.000 -0.120 0.000 0.821 130 A HN 0.358 nan 8.150 nan 0.000 0.443 131 M N 0.826 120.422 119.600 -0.007 0.000 2.117 131 M HA -0.148 4.331 4.480 -0.001 0.000 0.262 131 M C 1.691 178.023 176.300 0.052 0.000 1.065 131 M CA 2.225 57.580 55.300 0.092 0.000 1.114 131 M CB -0.985 31.821 32.600 0.344 0.000 1.361 131 M HN 0.521 nan 8.290 nan 0.000 0.408 132 N N -0.085 118.639 118.700 0.040 0.000 2.104 132 N HA -0.209 4.531 4.740 -0.001 0.000 0.190 132 N C 1.727 177.233 175.510 -0.008 0.000 1.024 132 N CA 1.864 54.934 53.050 0.034 0.000 0.853 132 N CB -0.217 38.280 38.487 0.018 0.000 1.008 132 N HN 0.470 nan 8.380 nan 0.000 0.424 133 K N -0.503 119.859 120.400 -0.064 0.000 2.063 133 K HA -0.061 4.258 4.320 -0.001 0.000 0.208 133 K C 1.859 178.391 176.600 -0.114 0.000 1.048 133 K CA 1.299 57.524 56.287 -0.102 0.000 0.928 133 K CB -0.268 32.131 32.500 -0.169 0.000 0.713 133 K HN 0.305 nan 8.250 nan 0.000 0.442 134 A N 0.738 123.462 122.820 -0.160 0.000 1.930 134 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 134 A C 2.003 179.618 177.584 0.052 0.000 1.175 134 A CA 1.138 53.102 52.037 -0.121 0.000 0.627 134 A CB -0.440 18.479 19.000 -0.136 0.000 0.815 134 A HN 0.265 nan 8.150 nan 0.000 0.443 135 L N -0.849 120.406 121.223 0.053 0.000 2.179 135 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 135 L C 2.460 179.424 176.870 0.156 0.000 1.096 135 L CA 1.033 55.949 54.840 0.127 0.000 0.779 135 L CB -0.552 41.570 42.059 0.105 0.000 0.922 135 L HN 0.450 nan 8.230 nan 0.000 0.443 136 E N 0.219 120.465 120.200 0.076 0.000 2.110 136 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 136 E C 2.072 178.698 176.600 0.044 0.000 0.988 136 E CA 1.030 57.456 56.400 0.044 0.000 0.804 136 E CB -0.114 29.593 29.700 0.012 0.000 0.745 136 E HN 0.242 nan 8.360 nan 0.000 0.458 137 L N 0.927 122.193 121.223 0.073 0.000 1.955 137 L HA -0.189 4.150 4.340 -0.001 0.000 0.213 137 L C 2.192 179.139 176.870 0.128 0.000 1.072 137 L CA 1.698 56.603 54.840 0.108 0.000 0.755 137 L CB -0.917 41.242 42.059 0.167 0.000 0.888 137 L HN 0.081 nan 8.230 nan 0.000 0.432 138 F N 0.710 120.662 119.950 0.005 0.000 2.063 138 F HA -0.325 4.202 4.527 0.000 0.000 0.298 138 F C 2.650 178.373 175.800 -0.129 0.000 1.105 138 F CA 2.300 60.230 58.000 -0.117 0.000 1.215 138 F CB -0.488 38.439 39.000 -0.122 0.000 0.972 138 F HN 0.088 nan 8.300 nan 0.000 0.483 139 R N 0.149 120.504 120.500 -0.243 0.000 2.096 139 R HA -0.199 4.140 4.340 -0.001 0.000 0.235 139 R C 2.419 178.529 176.300 -0.318 0.000 1.127 139 R CA 1.756 57.630 56.100 -0.377 0.000 0.968 139 R CB -0.423 29.799 30.300 -0.130 0.000 0.861 139 R HN 0.367 nan 8.270 nan 0.000 0.440 140 K N 0.679 120.975 120.400 -0.174 0.000 2.025 140 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 140 K C 1.266 177.781 176.600 -0.141 0.000 1.049 140 K CA 2.006 58.218 56.287 -0.125 0.000 0.933 140 K CB 0.045 32.514 32.500 -0.053 0.000 0.714 140 K HN -0.014 nan 8.250 nan 0.000 0.438 141 D N 0.824 121.146 120.400 -0.129 0.000 2.117 141 D HA -0.124 4.516 4.640 -0.001 0.000 0.198 141 D C 1.931 178.096 176.300 -0.225 0.000 0.982 141 D CA 0.831 54.772 54.000 -0.098 0.000 0.828 141 D CB -0.040 40.787 40.800 0.044 0.000 0.967 141 D HN 0.190 nan 8.370 nan 0.000 0.464 142 I N 1.101 121.402 120.570 -0.449 0.000 2.179 142 I HA -0.247 3.923 4.170 -0.001 0.000 0.242 142 I C 2.362 178.174 176.117 -0.509 0.000 1.088 142 I CA 0.917 61.881 61.300 -0.559 0.000 1.357 142 I CB -0.863 36.591 38.000 -0.909 0.000 1.051 142 I HN -0.081 nan 8.210 nan 0.000 0.409 143 A N 0.846 123.394 122.820 -0.452 0.000 1.940 143 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 143 A C 2.532 180.059 177.584 -0.095 0.000 1.176 143 A CA 2.115 53.980 52.037 -0.286 0.000 0.631 143 A CB -0.736 18.147 19.000 -0.195 0.000 0.814 143 A HN 0.464 nan 8.150 nan 0.000 0.446 144 A N -0.819 121.948 122.820 -0.089 0.000 1.969 144 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 144 A C 2.010 179.602 177.584 0.013 0.000 1.169 144 A CA 1.989 54.011 52.037 -0.026 0.000 0.635 144 A CB -0.267 18.717 19.000 -0.028 0.000 0.810 144 A HN 0.361 nan 8.150 nan 0.000 0.445 145 K N -0.945 119.456 120.400 0.002 0.000 2.103 145 K HA 0.009 4.329 4.320 -0.001 0.000 0.204 145 K C 1.675 178.385 176.600 0.183 0.000 1.052 145 K CA 0.875 57.200 56.287 0.064 0.000 0.945 145 K CB -0.723 31.801 32.500 0.040 0.000 0.722 145 K HN 0.503 nan 8.250 nan 0.000 0.443 146 Y N 1.657 121.966 120.300 0.016 0.000 2.114 146 Y HA -0.234 4.315 4.550 -0.002 0.000 0.282 146 Y C 2.277 178.217 175.900 0.066 0.000 1.165 146 Y CA 1.162 59.312 58.100 0.083 0.000 1.148 146 Y CB -0.670 37.855 38.460 0.109 0.000 0.972 146 Y HN 0.097 nan 8.280 nan 0.000 0.504 147 K N 0.473 120.989 120.400 0.194 0.000 2.032 147 K HA -0.232 4.088 4.320 -0.001 0.000 0.209 147 K C 1.809 178.449 176.600 0.067 0.000 1.048 147 K CA 2.092 58.434 56.287 0.091 0.000 0.927 147 K CB -0.150 32.380 32.500 0.050 0.000 0.712 147 K HN 0.395 nan 8.250 nan 0.000 0.441 148 E N 0.255 120.494 120.200 0.066 0.000 2.268 148 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 148 E C 1.808 178.435 176.600 0.045 0.000 0.995 148 E CA 0.802 57.230 56.400 0.046 0.000 0.836 148 E CB 0.038 29.762 29.700 0.041 0.000 0.763 148 E HN 0.341 nan 8.360 nan 0.000 0.491 149 L N -0.709 120.553 121.223 0.064 0.000 2.509 149 L HA 0.139 4.479 4.340 -0.001 0.000 0.222 149 L C 1.345 178.230 176.870 0.025 0.000 1.123 149 L CA 0.458 55.322 54.840 0.039 0.000 0.856 149 L CB 0.211 42.294 42.059 0.041 0.000 0.985 149 L HN 0.315 nan 8.230 nan 0.000 0.456 150 G N -1.059 107.769 108.800 0.046 0.000 2.138 150 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.193 150 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.193 150 G C 0.240 175.186 174.900 0.076 0.000 0.998 150 G CA 0.214 45.336 45.100 0.038 0.000 0.668 150 G HN 0.305 nan 8.290 nan 0.000 0.516 151 Y N -0.052 120.186 120.300 -0.103 0.000 2.664 151 Y HA 0.409 4.960 4.550 0.002 0.000 0.278 151 Y C 1.320 177.150 175.900 -0.117 0.000 1.130 151 Y CA 1.045 59.043 58.100 -0.171 0.000 1.260 151 Y CB 0.323 38.564 38.460 -0.365 0.000 1.369 151 Y HN 0.156 nan 8.280 nan 0.000 0.499 152 Q N 2.344 122.123 119.800 -0.036 0.000 2.377 152 Q HA -0.149 4.190 4.340 -0.001 0.000 0.368 152 Q C -0.051 175.699 176.000 -0.418 0.000 1.284 152 Q CA 1.062 56.806 55.803 -0.098 0.000 1.172 152 Q CB -1.295 27.420 28.738 -0.039 0.000 1.331 152 Q HN 0.694 nan 8.270 nan 0.000 0.311 153 G N 0.000 108.305 108.800 -0.824 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.557 45.100 -0.904 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925