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 1yta_1_B DATA FIRST_RESID 1 DATA SEQUENCE SANENNLIWI DLEXTGLDPE RDRIIEIATL VTDANLNILA EGPTIAVHQS DATA SEQUENCE DEQLALXDDW NVRTHTASGL VERVKASTXG DREAELATLE FLKQWVPAGK DATA SEQUENCE SPICGNSIGQ DRRFLFKYXP ELEAYFHYRY LDVSTLKELA RRWKPEILDG DATA SEQUENCE FTKQGTHQAX DDIRESVAEL AYYREHFIKL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.431 174.600 -0.282 0.000 1.055 1 S CA 0.000 57.962 58.200 -0.397 0.000 1.107 1 S CB 0.000 63.081 63.200 -0.198 0.000 0.593 2 A N 3.229 125.918 122.820 -0.218 0.000 2.492 2 A HA 0.582 4.901 4.320 -0.002 0.000 0.254 2 A C 0.272 177.838 177.584 -0.030 0.000 1.091 2 A CA -0.030 51.949 52.037 -0.096 0.000 0.768 2 A CB 0.084 19.035 19.000 -0.081 0.000 1.028 2 A HN 0.649 nan 8.150 nan 0.000 0.498 3 N N 1.798 120.514 118.700 0.026 0.000 2.352 3 N HA 0.078 4.817 4.740 -0.002 0.000 0.291 3 N C 0.804 176.336 175.510 0.036 0.000 1.040 3 N CA -0.074 52.995 53.050 0.032 0.000 0.864 3 N CB 1.596 40.118 38.487 0.058 0.000 1.440 3 N HN 0.779 nan 8.380 nan 0.000 0.483 4 E N 2.231 122.441 120.200 0.016 0.000 2.333 4 E HA -0.174 4.175 4.350 -0.002 0.000 0.200 4 E C -0.002 176.608 176.600 0.016 0.000 1.010 4 E CA 1.202 57.607 56.400 0.009 0.000 0.841 4 E CB 0.024 29.722 29.700 -0.002 0.000 0.757 4 E HN 0.425 nan 8.360 nan 0.000 0.508 5 N N 0.695 119.413 118.700 0.030 0.000 2.299 5 N HA 0.028 4.766 4.740 -0.002 0.000 0.187 5 N C -0.203 175.344 175.510 0.063 0.000 1.099 5 N CA 0.034 53.105 53.050 0.035 0.000 0.867 5 N CB -0.008 38.500 38.487 0.036 0.000 0.974 5 N HN 0.122 nan 8.380 nan 0.000 0.477 6 N N 1.173 119.924 118.700 0.085 0.000 2.479 6 N HA 0.126 4.865 4.740 -0.002 0.000 0.257 6 N C -0.065 175.521 175.510 0.126 0.000 1.232 6 N CA 0.254 53.379 53.050 0.125 0.000 0.920 6 N CB 1.074 39.656 38.487 0.158 0.000 1.105 6 N HN 0.089 nan 8.380 nan 0.000 0.444 7 L N 1.925 123.259 121.223 0.184 0.000 2.317 7 L HA 0.514 4.853 4.340 -0.002 0.000 0.281 7 L C 0.149 177.157 176.870 0.230 0.000 1.024 7 L CA -0.685 54.257 54.840 0.170 0.000 0.810 7 L CB 1.293 43.489 42.059 0.229 0.000 1.240 7 L HN 0.300 nan 8.230 nan 0.000 0.427 8 I N 1.529 122.172 120.570 0.121 0.000 2.304 8 I HA 0.201 4.370 4.170 -0.002 0.000 0.291 8 I C -0.996 175.206 176.117 0.142 0.000 1.018 8 I CA -0.215 61.209 61.300 0.206 0.000 1.260 8 I CB 0.786 38.872 38.000 0.144 0.000 1.390 8 I HN 0.447 nan 8.210 nan 0.000 0.475 9 W N 7.512 128.924 121.300 0.188 0.000 2.520 9 W HA 0.707 5.366 4.660 -0.002 0.000 0.323 9 W C -0.228 176.393 176.519 0.169 0.000 1.062 9 W CA -0.425 57.013 57.345 0.156 0.000 1.215 9 W CB 1.247 30.765 29.460 0.098 0.000 1.340 9 W HN 0.241 nan 8.180 nan 0.000 0.516 10 I N 2.348 123.098 120.570 0.300 0.000 2.894 10 I HA 0.396 4.564 4.170 -0.002 0.000 0.302 10 I C -1.724 174.493 176.117 0.167 0.000 1.188 10 I CA -0.761 60.678 61.300 0.232 0.000 1.014 10 I CB 2.399 40.543 38.000 0.240 0.000 1.242 10 I HN 0.337 nan 8.210 nan 0.000 0.430 11 D N 6.152 126.632 120.400 0.133 0.000 2.890 11 D HA 0.525 5.164 4.640 -0.002 0.000 0.233 11 D C -1.695 174.644 176.300 0.066 0.000 1.306 11 D CA -0.183 53.877 54.000 0.101 0.000 0.929 11 D CB 1.586 42.452 40.800 0.109 0.000 1.512 11 D HN 0.401 nan 8.370 nan 0.000 0.568 12 L N 1.739 122.987 121.223 0.042 0.000 2.286 12 L HA 0.712 5.051 4.340 -0.002 0.000 0.265 12 L C 0.458 177.310 176.870 -0.030 0.000 1.012 12 L CA -0.999 53.841 54.840 -0.000 0.000 0.818 12 L CB 1.629 43.677 42.059 -0.018 0.000 1.337 12 L HN 0.327 nan 8.230 nan 0.000 0.438 16 G N 0.204 109.088 108.800 0.140 0.000 2.488 16 G HA2 0.531 4.490 3.960 -0.002 0.000 0.301 16 G HA3 0.531 4.490 3.960 -0.002 0.000 0.301 16 G C -0.479 174.554 174.900 0.222 0.000 1.339 16 G CA -0.555 44.657 45.100 0.188 0.000 0.803 16 G HN 0.177 nan 8.290 nan 0.000 0.482 17 L N -0.173 121.183 121.223 0.222 0.000 2.509 17 L HA 0.234 4.573 4.340 -0.002 0.000 0.222 17 L C 0.349 177.431 176.870 0.353 0.000 1.123 17 L CA 0.309 55.306 54.840 0.261 0.000 0.856 17 L CB 0.309 42.447 42.059 0.132 0.000 0.985 17 L HN 0.326 nan 8.230 nan 0.000 0.456 18 D N 0.172 120.761 120.400 0.314 0.000 2.412 18 D HA 0.159 4.798 4.640 -0.002 0.000 0.224 18 D C -1.765 174.590 176.300 0.092 0.000 1.093 18 D CA -1.956 52.148 54.000 0.173 0.000 0.850 18 D CB 1.915 42.782 40.800 0.112 0.000 1.046 18 D HN -0.143 nan 8.370 nan 0.000 0.507 19 P HA -0.142 nan 4.420 nan 0.000 0.216 19 P C 0.620 177.813 177.300 -0.178 0.000 1.150 19 P CA 1.251 63.926 63.100 -0.709 0.000 0.843 19 P CB 0.392 31.676 31.700 -0.694 0.000 0.787 20 E N -1.323 118.825 120.200 -0.087 0.000 2.285 20 E HA -0.081 4.268 4.350 -0.002 0.000 0.194 20 E C 2.116 178.761 176.600 0.075 0.000 0.997 20 E CA 0.488 56.880 56.400 -0.013 0.000 0.845 20 E CB -0.153 29.529 29.700 -0.030 0.000 0.782 20 E HN 0.198 nan 8.360 nan 0.000 0.491 21 R N 0.357 120.914 120.500 0.095 0.000 2.316 21 R HA 0.057 4.396 4.340 -0.002 0.000 0.201 21 R C -0.169 176.221 176.300 0.150 0.000 0.888 21 R CA 0.148 56.314 56.100 0.111 0.000 1.041 21 R CB 0.708 31.060 30.300 0.087 0.000 1.115 21 R HN -0.003 nan 8.270 nan 0.000 0.559 22 D N 0.417 120.956 120.400 0.231 0.000 2.442 22 D HA 0.360 4.999 4.640 -0.002 0.000 0.254 22 D C -0.382 176.102 176.300 0.308 0.000 1.069 22 D CA -0.448 53.725 54.000 0.289 0.000 1.017 22 D CB 1.481 42.525 40.800 0.408 0.000 1.172 22 D HN -0.039 nan 8.370 nan 0.000 0.561 23 R N 0.089 120.674 120.500 0.142 0.000 2.867 23 R HA 0.530 4.869 4.340 -0.002 0.000 0.268 23 R C -0.366 175.881 176.300 -0.088 0.000 1.014 23 R CA -0.834 55.193 56.100 -0.122 0.000 0.946 23 R CB 1.281 31.425 30.300 -0.259 0.000 1.208 23 R HN 0.394 nan 8.270 nan 0.000 0.477 24 I N 2.963 123.454 120.570 -0.130 0.000 2.441 24 I HA 0.148 4.316 4.170 -0.002 0.000 0.287 24 I C 1.588 177.618 176.117 -0.146 0.000 1.049 24 I CA 0.175 61.403 61.300 -0.120 0.000 1.381 24 I CB 0.623 38.620 38.000 -0.006 0.000 1.409 24 I HN 0.615 nan 8.210 nan 0.000 0.523 25 I N 1.406 121.871 120.570 -0.175 0.000 4.327 25 I HA 0.452 4.620 4.170 -0.002 0.000 0.331 25 I C 0.334 176.369 176.117 -0.137 0.000 1.348 25 I CA -0.022 61.175 61.300 -0.171 0.000 1.152 25 I CB 0.463 38.317 38.000 -0.243 0.000 1.151 25 I HN 0.547 nan 8.210 nan 0.000 0.410 26 E N 1.639 121.768 120.200 -0.118 0.000 2.363 26 E HA 0.604 4.952 4.350 -0.002 0.000 0.281 26 E C -1.891 174.687 176.600 -0.037 0.000 0.953 26 E CA -0.728 55.627 56.400 -0.074 0.000 0.778 26 E CB 3.435 33.085 29.700 -0.082 0.000 1.220 26 E HN 0.275 nan 8.360 nan 0.000 0.431 27 I N 2.392 122.955 120.570 -0.012 0.000 2.607 27 I HA 0.771 4.939 4.170 -0.002 0.000 0.290 27 I C -1.926 174.199 176.117 0.013 0.000 1.129 27 I CA -0.432 60.879 61.300 0.017 0.000 1.042 27 I CB 1.622 39.645 38.000 0.038 0.000 1.242 27 I HN 0.639 nan 8.210 nan 0.000 0.421 28 A N 4.290 127.129 122.820 0.032 0.000 2.486 28 A HA 0.879 5.197 4.320 -0.002 0.000 0.300 28 A C -0.776 176.844 177.584 0.061 0.000 1.048 28 A CA -0.355 51.691 52.037 0.015 0.000 0.696 28 A CB 1.848 20.852 19.000 0.007 0.000 1.278 28 A HN 0.687 nan 8.150 nan 0.000 0.405 29 T N -0.422 114.153 114.554 0.035 0.000 2.896 29 T HA 0.786 5.135 4.350 -0.002 0.000 0.297 29 T C -0.716 174.046 174.700 0.104 0.000 1.108 29 T CA -0.649 61.534 62.100 0.138 0.000 1.004 29 T CB 1.429 70.438 68.868 0.235 0.000 1.159 29 T HN 1.669 nan 8.240 nan 0.000 0.499 30 L N 0.825 122.196 121.223 0.247 0.000 2.518 30 L HA 0.875 5.213 4.340 -0.002 0.000 0.257 30 L C -2.006 175.045 176.870 0.302 0.000 0.980 30 L CA -0.996 53.962 54.840 0.197 0.000 0.837 30 L CB 2.027 44.124 42.059 0.063 0.000 1.410 30 L HN 0.678 nan 8.230 nan 0.000 0.410 31 V N 1.756 121.775 119.914 0.174 0.000 2.604 31 V HA 0.702 4.821 4.120 -0.002 0.000 0.305 31 V C 0.030 176.153 176.094 0.048 0.000 1.043 31 V CA -0.058 62.326 62.300 0.141 0.000 0.888 31 V CB 2.054 33.863 31.823 -0.023 0.000 0.995 31 V HN 0.920 nan 8.190 nan 0.000 0.429 32 T N -0.226 114.429 114.554 0.168 0.000 2.930 32 T HA 0.678 5.027 4.350 -0.002 0.000 0.290 32 T C -0.644 174.141 174.700 0.143 0.000 1.052 32 T CA -0.821 61.333 62.100 0.090 0.000 1.017 32 T CB 2.009 70.922 68.868 0.076 0.000 1.137 32 T HN 0.703 nan 8.240 nan 0.000 0.511 33 D N 0.465 120.926 120.400 0.102 0.000 2.451 33 D HA 0.468 5.107 4.640 -0.002 0.000 0.259 33 D C 1.670 178.043 176.300 0.121 0.000 1.201 33 D CA -0.338 53.729 54.000 0.112 0.000 1.028 33 D CB 0.108 40.961 40.800 0.088 0.000 1.095 33 D HN 0.678 nan 8.370 nan 0.000 0.539 34 A N -0.125 122.755 122.820 0.100 0.000 2.024 34 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 34 A C 1.363 179.001 177.584 0.090 0.000 1.164 34 A CA 1.156 53.248 52.037 0.092 0.000 0.643 34 A CB -0.710 18.327 19.000 0.062 0.000 0.806 34 A HN 0.556 nan 8.150 nan 0.000 0.451 35 N N -0.352 118.393 118.700 0.075 0.000 2.276 35 N HA 0.298 5.037 4.740 -0.002 0.000 0.212 35 N C 0.147 175.690 175.510 0.055 0.000 1.127 35 N CA 0.259 53.344 53.050 0.059 0.000 0.834 35 N CB 0.363 38.873 38.487 0.039 0.000 1.014 35 N HN 0.472 nan 8.380 nan 0.000 0.491 36 L N -1.283 119.987 121.223 0.079 0.000 4.759 36 L HA -0.237 4.102 4.340 -0.002 0.000 0.419 36 L C -0.509 176.341 176.870 -0.033 0.000 1.093 36 L CA 0.415 55.277 54.840 0.037 0.000 1.037 36 L CB -1.761 40.312 42.059 0.023 0.000 2.095 36 L HN 0.236 nan 8.230 nan 0.000 0.739 37 N N 1.612 120.308 118.700 -0.008 0.000 2.470 37 N HA 0.397 5.136 4.740 -0.002 0.000 0.268 37 N C 0.232 175.711 175.510 -0.053 0.000 1.136 37 N CA -0.126 52.907 53.050 -0.029 0.000 0.961 37 N CB 1.209 39.695 38.487 -0.002 0.000 1.067 37 N HN 0.218 nan 8.380 nan 0.000 0.468 38 I N 3.331 123.845 120.570 -0.094 0.000 2.505 38 I HA -0.060 4.109 4.170 -0.002 0.000 0.287 38 I C 1.616 177.659 176.117 -0.123 0.000 1.104 38 I CA -0.007 61.218 61.300 -0.126 0.000 1.387 38 I CB 0.593 38.506 38.000 -0.146 0.000 1.404 38 I HN 0.394 nan 8.210 nan 0.000 0.528 39 L N 6.396 127.515 121.223 -0.174 0.000 2.221 39 L HA 0.338 4.677 4.340 -0.002 0.000 0.202 39 L C 0.864 177.427 176.870 -0.512 0.000 1.074 39 L CA 0.360 55.039 54.840 -0.269 0.000 0.795 39 L CB -0.124 41.780 42.059 -0.257 0.000 0.960 39 L HN 0.723 nan 8.230 nan 0.000 0.458 40 A N -0.150 122.313 122.820 -0.594 0.000 2.566 40 A HA 0.553 4.871 4.320 -0.002 0.000 0.297 40 A C -1.291 176.171 177.584 -0.202 0.000 1.059 40 A CA -0.585 51.142 52.037 -0.517 0.000 0.691 40 A CB 1.198 19.542 19.000 -1.093 0.000 1.282 40 A HN 0.098 nan 8.150 nan 0.000 0.401 41 E N 1.079 121.169 120.200 -0.184 0.000 2.166 41 E HA 0.518 4.867 4.350 -0.002 0.000 0.275 41 E C 0.462 176.724 176.600 -0.563 0.000 0.941 41 E CA -0.614 55.644 56.400 -0.237 0.000 0.784 41 E CB 2.088 31.683 29.700 -0.175 0.000 1.115 41 E HN 0.791 nan 8.360 nan 0.000 0.399 42 G N 2.941 111.169 108.800 -0.953 0.000 2.525 42 G HA2 0.340 4.299 3.960 -0.002 0.000 0.287 42 G HA3 0.340 4.299 3.960 -0.002 0.000 0.287 42 G C -2.169 172.355 174.900 -0.627 0.000 1.350 42 G CA -0.891 43.285 45.100 -1.540 0.000 1.039 42 G HN 0.359 nan 8.290 nan 0.000 0.513 43 P HA 0.242 nan 4.420 nan 0.000 0.279 43 P C -0.703 176.512 177.300 -0.141 0.000 1.239 43 P CA -0.013 62.958 63.100 -0.214 0.000 0.789 43 P CB 1.241 32.859 31.700 -0.136 0.000 0.933 44 T N 4.106 118.601 114.554 -0.097 0.000 2.743 44 T HA 0.483 4.831 4.350 -0.002 0.000 0.292 44 T C 0.318 174.992 174.700 -0.043 0.000 0.972 44 T CA -0.167 61.897 62.100 -0.060 0.000 0.967 44 T CB -0.113 68.726 68.868 -0.050 0.000 0.926 44 T HN 0.247 nan 8.240 nan 0.000 0.459 45 I N 2.575 123.127 120.570 -0.030 0.000 2.436 45 I HA 0.550 4.719 4.170 -0.002 0.000 0.289 45 I C 0.304 176.409 176.117 -0.020 0.000 1.010 45 I CA -1.246 60.042 61.300 -0.020 0.000 1.098 45 I CB 1.702 39.696 38.000 -0.009 0.000 1.266 45 I HN 0.577 nan 8.210 nan 0.000 0.434 46 A N 6.627 129.435 122.820 -0.020 0.000 2.354 46 A HA 0.548 4.867 4.320 -0.002 0.000 0.281 46 A C -0.210 177.368 177.584 -0.010 0.000 1.174 46 A CA -0.352 51.668 52.037 -0.028 0.000 0.828 46 A CB 0.275 19.259 19.000 -0.026 0.000 1.099 46 A HN 0.487 nan 8.150 nan 0.000 0.516 47 V N 4.196 124.096 119.914 -0.024 0.000 2.432 47 V HA 0.092 4.211 4.120 -0.002 0.000 0.271 47 V C 0.574 176.670 176.094 0.003 0.000 1.046 47 V CA -0.331 61.967 62.300 -0.004 0.000 0.945 47 V CB 0.404 32.212 31.823 -0.025 0.000 0.992 47 V HN 0.959 nan 8.190 nan 0.000 0.471 48 H N 5.271 124.318 119.070 -0.039 0.000 2.928 48 H HA 0.319 4.874 4.556 -0.002 0.000 0.338 48 H C -0.216 175.087 175.328 -0.042 0.000 1.047 48 H CA 0.645 56.670 56.048 -0.037 0.000 1.435 48 H CB 0.483 30.230 29.762 -0.024 0.000 1.428 48 H HN 0.611 nan 8.280 nan 0.000 0.590 49 Q N 2.528 121.875 119.800 -0.754 0.000 2.416 49 Q HA 0.244 4.583 4.340 -0.002 0.000 0.281 49 Q C -0.368 175.243 176.000 -0.648 0.000 1.067 49 Q CA -0.858 54.616 55.803 -0.548 0.000 0.809 49 Q CB 1.994 30.565 28.738 -0.279 0.000 1.418 49 Q HN 0.870 nan 8.270 nan 0.000 0.411 50 S N 0.134 115.622 115.700 -0.353 0.000 2.580 50 S HA 0.084 4.553 4.470 -0.002 0.000 0.266 50 S C 0.489 175.024 174.600 -0.107 0.000 1.354 50 S CA -0.132 57.965 58.200 -0.172 0.000 1.008 50 S CB 0.589 63.753 63.200 -0.060 0.000 0.898 50 S HN 0.475 nan 8.310 nan 0.000 0.555 51 D N 0.904 121.281 120.400 -0.038 0.000 2.219 51 D HA -0.079 4.559 4.640 -0.002 0.000 0.205 51 D C 1.735 178.024 176.300 -0.018 0.000 0.970 51 D CA 1.308 55.297 54.000 -0.019 0.000 0.851 51 D CB -0.106 40.697 40.800 0.005 0.000 0.943 51 D HN 0.748 nan 8.370 nan 0.000 0.488 52 E N 0.385 120.576 120.200 -0.015 0.000 2.046 52 E HA -0.187 4.161 4.350 -0.002 0.000 0.190 52 E C 2.025 178.619 176.600 -0.011 0.000 0.982 52 E CA 0.624 57.020 56.400 -0.007 0.000 0.800 52 E CB 0.028 29.729 29.700 0.000 0.000 0.756 52 E HN 0.023 nan 8.360 nan 0.000 0.449 53 Q N 1.284 121.067 119.800 -0.028 0.000 2.061 53 Q HA -0.156 4.183 4.340 -0.002 0.000 0.204 53 Q C 1.994 177.980 176.000 -0.023 0.000 0.984 53 Q CA 1.509 57.295 55.803 -0.030 0.000 0.846 53 Q CB -0.340 28.358 28.738 -0.067 0.000 0.902 53 Q HN 0.293 nan 8.270 nan 0.000 0.421 54 L N -0.263 120.937 121.223 -0.038 0.000 2.191 54 L HA -0.104 4.235 4.340 -0.002 0.000 0.212 54 L C 2.181 179.051 176.870 -0.000 0.000 1.103 54 L CA 0.872 55.697 54.840 -0.024 0.000 0.769 54 L CB -0.642 41.395 42.059 -0.036 0.000 0.908 54 L HN 0.286 nan 8.230 nan 0.000 0.438 55 A N -0.458 122.363 122.820 0.001 0.000 2.167 55 A HA 0.137 4.455 4.320 -0.002 0.000 0.214 55 A C 1.239 178.835 177.584 0.020 0.000 1.151 55 A CA 0.349 52.392 52.037 0.010 0.000 0.735 55 A CB -0.218 18.787 19.000 0.008 0.000 0.802 55 A HN 0.243 nan 8.150 nan 0.000 0.467 59 D N -0.400 120.057 120.400 0.095 0.000 2.126 59 D HA -0.164 4.474 4.640 -0.002 0.000 0.190 59 D C 1.260 177.610 176.300 0.083 0.000 1.001 59 D CA 1.543 55.588 54.000 0.075 0.000 0.841 59 D CB -0.182 40.664 40.800 0.076 0.000 0.949 59 D HN 0.518 nan 8.370 nan 0.000 0.446 60 W N 2.199 123.481 121.300 -0.029 0.000 2.358 60 W HA -0.125 4.534 4.660 -0.002 0.000 0.303 60 W C 2.154 178.612 176.519 -0.102 0.000 1.208 60 W CA 1.170 58.483 57.345 -0.053 0.000 1.274 60 W CB -0.198 29.238 29.460 -0.040 0.000 1.138 60 W HN -0.107 nan 8.180 nan 0.000 0.515 61 N N 0.039 118.831 118.700 0.153 0.000 2.080 61 N HA -0.175 4.563 4.740 -0.002 0.000 0.189 61 N C 1.672 177.052 175.510 -0.217 0.000 1.036 61 N CA 2.340 55.353 53.050 -0.061 0.000 0.846 61 N CB -0.808 37.807 38.487 0.213 0.000 1.015 61 N HN 0.084 nan 8.380 nan 0.000 0.423 62 V N 1.965 121.839 119.914 -0.066 0.000 2.332 62 V HA -0.225 3.893 4.120 -0.002 0.000 0.248 62 V C 2.383 178.388 176.094 -0.149 0.000 1.055 62 V CA 1.561 63.825 62.300 -0.059 0.000 1.038 62 V CB -0.512 31.298 31.823 -0.021 0.000 0.651 62 V HN 0.265 nan 8.190 nan 0.000 0.450 63 R N -0.225 120.144 120.500 -0.219 0.000 2.066 63 R HA -0.114 4.225 4.340 -0.002 0.000 0.232 63 R C 2.517 178.599 176.300 -0.364 0.000 1.131 63 R CA 1.935 57.883 56.100 -0.253 0.000 0.955 63 R CB -0.765 29.385 30.300 -0.250 0.000 0.851 63 R HN 0.499 nan 8.270 nan 0.000 0.432 64 T N 0.236 114.415 114.554 -0.625 0.000 2.708 64 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 64 T C 1.499 175.894 174.700 -0.508 0.000 1.037 64 T CA 1.270 62.945 62.100 -0.707 0.000 1.146 64 T CB -0.256 67.883 68.868 -1.214 0.000 0.865 64 T HN 0.328 nan 8.240 nan 0.000 0.435 65 H N 0.613 119.515 119.070 -0.281 0.000 2.495 65 H HA 0.119 4.674 4.556 -0.002 0.000 0.287 65 H C 2.393 177.609 175.328 -0.187 0.000 1.033 65 H CA 0.980 56.901 56.048 -0.211 0.000 1.307 65 H CB -0.543 29.132 29.762 -0.145 0.000 1.401 65 H HN 0.312 nan 8.280 nan 0.000 0.555 66 T N 0.540 115.040 114.554 -0.090 0.000 2.851 66 T HA 0.042 4.391 4.350 -0.002 0.000 0.262 66 T C 2.367 176.998 174.700 -0.116 0.000 1.043 66 T CA 0.956 63.006 62.100 -0.084 0.000 1.140 66 T CB -0.171 68.651 68.868 -0.076 0.000 0.872 66 T HN 0.413 nan 8.240 nan 0.000 0.446 67 A N 2.155 124.881 122.820 -0.157 0.000 1.902 67 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 67 A C 2.530 179.987 177.584 -0.212 0.000 1.181 67 A CA 2.174 54.121 52.037 -0.151 0.000 0.623 67 A CB -0.946 17.970 19.000 -0.141 0.000 0.818 67 A HN 0.590 nan 8.150 nan 0.000 0.443 68 S N -1.761 113.709 115.700 -0.383 0.000 2.474 68 S HA 0.269 4.738 4.470 -0.002 0.000 0.235 68 S C 1.597 176.047 174.600 -0.250 0.000 0.997 68 S CA 1.324 59.175 58.200 -0.582 0.000 0.949 68 S CB -0.530 62.206 63.200 -0.774 0.000 0.766 68 S HN 2.014 nan 8.310 nan 0.000 0.517 69 G N 0.571 109.276 108.800 -0.157 0.000 2.176 69 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.253 69 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.253 69 G C 0.496 175.351 174.900 -0.074 0.000 0.979 69 G CA 0.341 45.386 45.100 -0.091 0.000 0.641 69 G HN 0.605 nan 8.290 nan 0.000 0.530 70 L N 0.975 122.148 121.223 -0.083 0.000 2.131 70 L HA 0.131 4.470 4.340 -0.002 0.000 0.210 70 L C 2.796 179.629 176.870 -0.061 0.000 1.092 70 L CA 2.584 57.381 54.840 -0.072 0.000 0.759 70 L CB -0.496 41.513 42.059 -0.084 0.000 0.903 70 L HN 0.255 nan 8.230 nan 0.000 0.435 71 V N -0.372 119.516 119.914 -0.043 0.000 2.407 71 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 71 V C 2.626 178.704 176.094 -0.026 0.000 1.055 71 V CA 1.697 63.977 62.300 -0.034 0.000 1.049 71 V CB -0.600 31.211 31.823 -0.020 0.000 0.662 71 V HN 0.449 nan 8.190 nan 0.000 0.455 72 E N 0.111 120.295 120.200 -0.027 0.000 2.072 72 E HA -0.165 4.183 4.350 -0.002 0.000 0.191 72 E C 2.400 178.994 176.600 -0.011 0.000 0.985 72 E CA 1.019 57.409 56.400 -0.017 0.000 0.801 72 E CB -0.278 29.409 29.700 -0.021 0.000 0.750 72 E HN 0.553 nan 8.360 nan 0.000 0.452 73 R N 0.314 120.802 120.500 -0.020 0.000 2.081 73 R HA -0.084 4.255 4.340 -0.002 0.000 0.235 73 R C 2.501 178.802 176.300 0.001 0.000 1.131 73 R CA 1.092 57.183 56.100 -0.016 0.000 0.960 73 R CB -0.376 29.907 30.300 -0.028 0.000 0.856 73 R HN 0.010 nan 8.270 nan 0.000 0.436 74 V N 1.562 121.471 119.914 -0.007 0.000 2.261 74 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 74 V C 2.047 178.206 176.094 0.107 0.000 1.047 74 V CA 1.842 64.150 62.300 0.014 0.000 1.015 74 V CB -0.390 31.403 31.823 -0.049 0.000 0.642 74 V HN 0.332 nan 8.190 nan 0.000 0.446 75 K N 0.400 120.845 120.400 0.076 0.000 2.103 75 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 75 K C 2.104 178.770 176.600 0.111 0.000 1.048 75 K CA 1.600 57.961 56.287 0.124 0.000 0.930 75 K CB -0.359 32.173 32.500 0.054 0.000 0.716 75 K HN 0.503 nan 8.250 nan 0.000 0.444 76 A N 1.023 123.873 122.820 0.050 0.000 2.081 76 A HA 0.012 4.331 4.320 -0.002 0.000 0.214 76 A C 1.155 178.727 177.584 -0.019 0.000 1.158 76 A CA 0.005 52.044 52.037 0.002 0.000 0.724 76 A CB 0.023 19.020 19.000 -0.005 0.000 0.826 76 A HN 0.204 nan 8.150 nan 0.000 0.463 77 S N 0.849 116.562 115.700 0.022 0.000 2.558 77 S HA 0.300 4.769 4.470 -0.002 0.000 0.288 77 S C 0.693 175.248 174.600 -0.075 0.000 1.318 77 S CA 0.498 58.703 58.200 0.008 0.000 1.056 77 S CB 0.066 63.304 63.200 0.064 0.000 0.853 77 S HN 0.752 nan 8.310 nan 0.000 0.505 81 D N -0.305 120.129 120.400 0.056 0.000 2.103 81 D HA -0.146 4.493 4.640 -0.002 0.000 0.190 81 D C 2.373 178.723 176.300 0.083 0.000 0.997 81 D CA 1.467 55.511 54.000 0.072 0.000 0.833 81 D CB 0.019 40.882 40.800 0.105 0.000 0.961 81 D HN 0.274 nan 8.370 nan 0.000 0.447 82 R N 1.280 121.830 120.500 0.083 0.000 2.080 82 R HA -0.138 4.200 4.340 -0.002 0.000 0.236 82 R C 1.963 178.297 176.300 0.057 0.000 1.137 82 R CA 1.425 57.569 56.100 0.073 0.000 0.943 82 R CB -0.485 29.855 30.300 0.067 0.000 0.846 82 R HN 0.104 nan 8.270 nan 0.000 0.431 83 E N -0.046 120.184 120.200 0.050 0.000 2.153 83 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 83 E C 1.813 178.436 176.600 0.037 0.000 0.988 83 E CA 1.342 57.765 56.400 0.039 0.000 0.811 83 E CB -0.306 29.413 29.700 0.032 0.000 0.746 83 E HN 0.481 nan 8.360 nan 0.000 0.466 84 A N 1.230 124.076 122.820 0.043 0.000 1.968 84 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 84 A C 2.115 179.726 177.584 0.046 0.000 1.169 84 A CA 1.386 53.447 52.037 0.039 0.000 0.638 84 A CB -0.309 18.714 19.000 0.038 0.000 0.812 84 A HN 0.277 nan 8.150 nan 0.000 0.446 85 E N 0.160 120.393 120.200 0.055 0.000 2.047 85 E HA -0.155 4.193 4.350 -0.002 0.000 0.191 85 E C 1.885 178.506 176.600 0.035 0.000 0.987 85 E CA 1.080 57.513 56.400 0.056 0.000 0.799 85 E CB -0.238 29.504 29.700 0.071 0.000 0.752 85 E HN 0.601 nan 8.360 nan 0.000 0.449 86 L N 0.613 121.856 121.223 0.034 0.000 2.012 86 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 86 L C 2.749 179.634 176.870 0.024 0.000 1.073 86 L CA 1.267 56.122 54.840 0.024 0.000 0.748 86 L CB -0.544 41.531 42.059 0.027 0.000 0.891 86 L HN 0.242 nan 8.230 nan 0.000 0.431 87 A N -0.609 122.231 122.820 0.034 0.000 1.933 87 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 87 A C 2.358 179.985 177.584 0.072 0.000 1.175 87 A CA 2.273 54.337 52.037 0.045 0.000 0.628 87 A CB -0.849 18.171 19.000 0.033 0.000 0.814 87 A HN 0.404 nan 8.150 nan 0.000 0.444 88 T N 0.333 114.924 114.554 0.062 0.000 2.777 88 T HA -0.041 4.308 4.350 -0.002 0.000 0.266 88 T C 1.795 176.529 174.700 0.057 0.000 1.040 88 T CA 1.327 63.486 62.100 0.098 0.000 1.141 88 T CB -0.322 68.588 68.868 0.071 0.000 0.868 88 T HN 0.358 nan 8.240 nan 0.000 0.444 89 L N 0.738 121.937 121.223 -0.041 0.000 2.093 89 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 89 L C 2.892 179.684 176.870 -0.130 0.000 1.085 89 L CA 1.031 55.764 54.840 -0.179 0.000 0.755 89 L CB -0.411 41.561 42.059 -0.145 0.000 0.904 89 L HN 0.153 nan 8.230 nan 0.000 0.435 90 E N -0.241 119.950 120.200 -0.014 0.000 2.077 90 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 90 E C 1.944 178.578 176.600 0.057 0.000 0.989 90 E CA 1.266 57.675 56.400 0.015 0.000 0.800 90 E CB -0.296 29.434 29.700 0.050 0.000 0.746 90 E HN 0.390 nan 8.360 nan 0.000 0.452 91 F N 1.524 121.473 119.950 -0.003 0.000 2.051 91 F HA -0.146 4.380 4.527 -0.002 0.000 0.296 91 F C 2.166 178.040 175.800 0.124 0.000 1.122 91 F CA 1.238 59.285 58.000 0.078 0.000 1.201 91 F CB -0.588 38.447 39.000 0.059 0.000 0.978 91 F HN -0.094 nan 8.300 nan 0.000 0.472 92 L N 0.373 121.370 121.223 -0.376 0.000 2.042 92 L HA -0.253 4.085 4.340 -0.002 0.000 0.210 92 L C 2.391 179.065 176.870 -0.326 0.000 1.076 92 L CA 1.750 56.298 54.840 -0.486 0.000 0.749 92 L CB -0.814 40.952 42.059 -0.488 0.000 0.893 92 L HN 0.107 nan 8.230 nan 0.000 0.432 93 K N -0.254 119.970 120.400 -0.293 0.000 2.360 93 K HA -0.192 4.126 4.320 -0.002 0.000 0.201 93 K C 1.960 178.482 176.600 -0.130 0.000 1.046 93 K CA 1.002 57.220 56.287 -0.115 0.000 0.940 93 K CB -0.041 32.413 32.500 -0.078 0.000 0.748 93 K HN 0.455 nan 8.250 nan 0.000 0.465 94 Q N -1.877 117.784 119.800 -0.231 0.000 2.408 94 Q HA -0.052 4.287 4.340 -0.002 0.000 0.205 94 Q C 0.804 176.381 176.000 -0.705 0.000 0.919 94 Q CA 0.645 56.197 55.803 -0.418 0.000 0.932 94 Q CB 0.329 28.810 28.738 -0.430 0.000 1.058 94 Q HN 0.418 nan 8.270 nan 0.000 0.517 95 W N -0.714 120.445 121.300 -0.237 0.000 2.904 95 W HA 0.258 4.917 4.660 -0.002 0.000 0.265 95 W C -0.080 176.382 176.519 -0.094 0.000 1.138 95 W CA -0.084 57.155 57.345 -0.177 0.000 1.455 95 W CB 1.206 30.505 29.460 -0.270 0.000 0.924 95 W HN -0.323 nan 8.180 nan 0.000 0.619 96 V N 2.285 122.258 119.914 0.097 0.000 2.733 96 V HA 0.367 4.486 4.120 -0.002 0.000 0.306 96 V C -2.172 174.006 176.094 0.140 0.000 1.084 96 V CA -2.216 60.151 62.300 0.112 0.000 0.905 96 V CB 2.257 34.157 31.823 0.129 0.000 1.010 96 V HN -0.347 nan 8.190 nan 0.000 0.424 97 P HA 0.330 nan 4.420 nan 0.000 0.274 97 P C -0.331 176.809 177.300 -0.266 0.000 1.246 97 P CA -0.116 62.962 63.100 -0.038 0.000 0.795 97 P CB 0.962 32.629 31.700 -0.055 0.000 1.006 98 A N 0.898 123.361 122.820 -0.596 0.000 2.483 98 A HA 0.422 4.740 4.320 -0.002 0.000 0.238 98 A C 1.506 178.793 177.584 -0.494 0.000 1.070 98 A CA 0.578 51.958 52.037 -1.096 0.000 0.770 98 A CB -1.473 16.971 19.000 -0.927 0.000 1.008 98 A HN 0.874 nan 8.150 nan 0.000 0.497 99 G N 0.772 109.323 108.800 -0.415 0.000 2.180 99 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.263 99 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.263 99 G C 0.906 175.797 174.900 -0.014 0.000 0.989 99 G CA 0.988 45.998 45.100 -0.151 0.000 0.692 99 G HN 0.701 nan 8.290 nan 0.000 0.526 100 K N -0.109 120.263 120.400 -0.046 0.000 2.214 100 K HA 0.196 4.514 4.320 -0.002 0.000 0.201 100 K C 1.411 178.024 176.600 0.023 0.000 1.049 100 K CA 0.767 57.059 56.287 0.008 0.000 0.978 100 K CB -0.082 32.402 32.500 -0.026 0.000 0.842 100 K HN 0.363 nan 8.250 nan 0.000 0.474 101 S N 3.152 118.877 115.700 0.041 0.000 2.499 101 S HA 0.288 4.757 4.470 -0.002 0.000 0.279 101 S C -2.478 172.223 174.600 0.168 0.000 1.219 101 S CA -1.716 56.523 58.200 0.065 0.000 1.062 101 S CB 0.939 64.184 63.200 0.075 0.000 0.978 101 S HN -0.082 nan 8.310 nan 0.000 0.489 102 P HA 0.212 nan 4.420 nan 0.000 0.274 102 P C -0.320 176.994 177.300 0.024 0.000 1.256 102 P CA -0.615 62.498 63.100 0.021 0.000 0.795 102 P CB 0.545 32.187 31.700 -0.097 0.000 1.038 103 I N 0.854 121.268 120.570 -0.261 0.000 2.416 103 I HA 0.131 4.300 4.170 -0.002 0.000 0.288 103 I C -0.593 175.310 176.117 -0.358 0.000 1.051 103 I CA -0.246 60.737 61.300 -0.528 0.000 1.375 103 I CB -0.072 37.282 38.000 -1.076 0.000 1.407 103 I HN 0.275 nan 8.210 nan 0.000 0.516 104 C N 6.231 125.289 119.300 -0.402 0.000 2.411 104 C HA 1.004 5.463 4.460 -0.002 0.000 0.330 104 C C 0.603 175.325 174.990 -0.447 0.000 1.224 104 C CA -0.060 58.539 59.018 -0.699 0.000 1.770 104 C CB 0.112 26.863 27.740 -1.649 0.000 2.297 104 C HN 1.073 nan 8.230 nan 0.000 0.507 105 G N 2.619 111.271 108.800 -0.247 0.000 2.398 105 G HA2 0.226 4.185 3.960 -0.002 0.000 0.251 105 G HA3 0.226 4.185 3.960 -0.002 0.000 0.251 105 G C -2.022 172.977 174.900 0.166 0.000 1.277 105 G CA -0.790 44.409 45.100 0.164 0.000 0.927 105 G HN 0.628 nan 8.290 nan 0.000 0.477 106 N N 0.450 119.253 118.700 0.172 0.000 2.446 106 N HA 0.543 5.282 4.740 -0.002 0.000 0.265 106 N C 0.236 175.808 175.510 0.103 0.000 0.975 106 N CA 0.365 53.499 53.050 0.140 0.000 0.928 106 N CB 1.615 40.191 38.487 0.147 0.000 1.160 106 N HN 0.734 nan 8.380 nan 0.000 0.495 107 S N 0.953 116.704 115.700 0.085 0.000 3.581 107 S HA -0.171 4.298 4.470 -0.002 0.000 0.354 107 S C 0.990 175.644 174.600 0.090 0.000 1.059 107 S CA 0.437 58.681 58.200 0.073 0.000 1.060 107 S CB -1.390 61.847 63.200 0.061 0.000 0.908 107 S HN 0.639 nan 8.310 nan 0.000 0.475 108 I N -0.717 119.910 120.570 0.096 0.000 3.241 108 I HA 0.216 4.385 4.170 -0.002 0.000 0.280 108 I C 1.963 178.178 176.117 0.163 0.000 1.320 108 I CA 0.924 62.278 61.300 0.089 0.000 1.413 108 I CB -1.207 36.797 38.000 0.007 0.000 1.060 108 I HN 0.266 nan 8.210 nan 0.000 0.500 109 G N 0.607 109.537 108.800 0.216 0.000 2.408 109 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 109 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 109 G C 1.558 176.612 174.900 0.258 0.000 1.150 109 G CA 0.830 46.114 45.100 0.307 0.000 0.776 109 G HN 0.477 nan 8.290 nan 0.000 0.542 110 Q N 0.779 120.693 119.800 0.189 0.000 2.119 110 Q HA -0.035 4.304 4.340 -0.002 0.000 0.201 110 Q C 1.910 178.083 176.000 0.289 0.000 0.972 110 Q CA 1.920 57.856 55.803 0.221 0.000 0.847 110 Q CB -0.314 28.518 28.738 0.157 0.000 0.903 110 Q HN 0.454 nan 8.270 nan 0.000 0.433 111 D N -0.645 119.871 120.400 0.193 0.000 2.117 111 D HA -0.111 4.528 4.640 -0.002 0.000 0.198 111 D C 1.709 178.128 176.300 0.199 0.000 0.982 111 D CA 1.086 55.186 54.000 0.166 0.000 0.828 111 D CB -0.200 40.643 40.800 0.072 0.000 0.967 111 D HN 0.192 nan 8.370 nan 0.000 0.464 112 R N 0.601 121.176 120.500 0.125 0.000 2.105 112 R HA -0.075 4.264 4.340 -0.002 0.000 0.239 112 R C 2.075 178.531 176.300 0.260 0.000 1.135 112 R CA 1.033 57.153 56.100 0.033 0.000 0.967 112 R CB 0.079 30.348 30.300 -0.051 0.000 0.861 112 R HN 0.135 nan 8.270 nan 0.000 0.442 113 R N -0.890 119.846 120.500 0.394 0.000 2.105 113 R HA -0.167 4.171 4.340 -0.002 0.000 0.239 113 R C 2.038 178.480 176.300 0.236 0.000 1.135 113 R CA 1.716 58.036 56.100 0.367 0.000 0.967 113 R CB -0.322 30.119 30.300 0.235 0.000 0.861 113 R HN 0.219 nan 8.270 nan 0.000 0.442 114 F N 0.538 120.612 119.950 0.207 0.000 2.293 114 F HA -0.018 4.508 4.527 -0.002 0.000 0.297 114 F C 2.132 178.068 175.800 0.226 0.000 1.089 114 F CA 0.820 58.970 58.000 0.250 0.000 1.377 114 F CB -0.251 38.895 39.000 0.242 0.000 1.051 114 F HN -0.083 nan 8.300 nan 0.000 0.511 115 L N -1.648 119.748 121.223 0.289 0.000 2.083 115 L HA -0.220 4.119 4.340 -0.002 0.000 0.209 115 L C 2.331 179.243 176.870 0.071 0.000 1.083 115 L CA 1.303 56.228 54.840 0.142 0.000 0.752 115 L CB -0.826 41.241 42.059 0.013 0.000 0.899 115 L HN 0.076 nan 8.230 nan 0.000 0.433 116 F N 0.459 120.438 119.950 0.048 0.000 2.126 116 F HA -0.283 4.242 4.527 -0.002 0.000 0.299 116 F C 2.733 178.483 175.800 -0.083 0.000 1.096 116 F CA 1.739 59.733 58.000 -0.009 0.000 1.255 116 F CB -0.079 38.903 39.000 -0.030 0.000 0.997 116 F HN -0.015 nan 8.300 nan 0.000 0.479 117 K N -1.415 118.991 120.400 0.011 0.000 2.166 117 K HA 0.004 4.323 4.320 -0.002 0.000 0.201 117 K C -0.054 176.274 176.600 -0.453 0.000 1.052 117 K CA 0.510 56.602 56.287 -0.325 0.000 0.969 117 K CB 0.098 32.209 32.500 -0.649 0.000 0.761 117 K HN 0.125 nan 8.250 nan 0.000 0.459 121 E N 0.248 120.494 120.200 0.077 0.000 2.072 121 E HA -0.073 4.276 4.350 -0.002 0.000 0.190 121 E C 1.860 178.525 176.600 0.107 0.000 0.982 121 E CA 0.931 57.382 56.400 0.085 0.000 0.803 121 E CB 0.108 29.853 29.700 0.074 0.000 0.755 121 E HN 0.145 nan 8.360 nan 0.000 0.453 122 L N 1.746 123.026 121.223 0.096 0.000 2.027 122 L HA -0.169 4.170 4.340 -0.002 0.000 0.206 122 L C 2.273 179.264 176.870 0.201 0.000 1.074 122 L CA 1.876 56.779 54.840 0.105 0.000 0.745 122 L CB -0.623 41.499 42.059 0.106 0.000 0.898 122 L HN 0.100 nan 8.230 nan 0.000 0.433 123 E N 0.357 120.639 120.200 0.138 0.000 2.070 123 E HA -0.255 4.094 4.350 -0.002 0.000 0.197 123 E C 1.984 178.640 176.600 0.095 0.000 1.004 123 E CA 1.645 58.072 56.400 0.045 0.000 0.805 123 E CB -0.265 29.269 29.700 -0.277 0.000 0.744 123 E HN 0.587 nan 8.360 nan 0.000 0.451 124 A N -0.377 122.489 122.820 0.076 0.000 2.121 124 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 124 A C 2.025 179.657 177.584 0.080 0.000 1.154 124 A CA 1.015 53.095 52.037 0.072 0.000 0.679 124 A CB -0.810 18.226 19.000 0.061 0.000 0.795 124 A HN 0.445 nan 8.150 nan 0.000 0.458 125 Y N -1.078 119.212 120.300 -0.016 0.000 2.421 125 Y HA 0.075 4.623 4.550 -0.002 0.000 0.292 125 Y C 0.138 175.945 175.900 -0.155 0.000 1.136 125 Y CA 0.364 58.393 58.100 -0.119 0.000 1.255 125 Y CB -0.141 38.182 38.460 -0.228 0.000 0.991 125 Y HN 0.251 nan 8.280 nan 0.000 0.552 126 F N -0.202 119.777 119.950 0.048 0.000 2.371 126 F HA 0.167 4.692 4.527 -0.002 0.000 0.329 126 F C 0.918 176.684 175.800 -0.056 0.000 1.107 126 F CA -0.709 57.286 58.000 -0.008 0.000 1.137 126 F CB 0.177 39.134 39.000 -0.072 0.000 1.214 126 F HN -0.073 nan 8.300 nan 0.000 0.536 127 H N 2.213 121.335 119.070 0.087 0.000 2.852 127 H HA -0.091 4.464 4.556 -0.002 0.000 0.362 127 H C 0.701 175.997 175.328 -0.054 0.000 1.122 127 H CA 0.036 56.055 56.048 -0.049 0.000 1.419 127 H CB 0.681 30.355 29.762 -0.148 0.000 1.401 127 H HN 0.796 nan 8.280 nan 0.000 0.609 128 Y N 2.310 122.368 120.300 -0.404 0.000 2.483 128 Y HA 0.060 4.609 4.550 -0.002 0.000 0.291 128 Y C 0.854 176.784 175.900 0.050 0.000 1.143 128 Y CA 0.082 58.102 58.100 -0.135 0.000 1.289 128 Y CB -0.310 38.069 38.460 -0.135 0.000 0.983 128 Y HN 0.284 nan 8.280 nan 0.000 0.556 129 R N 0.079 120.585 120.500 0.009 0.000 2.637 129 R HA 0.256 4.595 4.340 -0.002 0.000 0.269 129 R C -1.350 174.969 176.300 0.032 0.000 1.089 129 R CA -0.561 55.621 56.100 0.136 0.000 1.177 129 R CB 0.318 30.622 30.300 0.007 0.000 1.091 129 R HN 0.119 nan 8.270 nan 0.000 0.540 130 Y N 0.653 120.956 120.300 0.004 0.000 2.377 130 Y HA 0.311 4.860 4.550 -0.002 0.000 0.339 130 Y C -0.227 175.629 175.900 -0.074 0.000 1.011 130 Y CA -0.995 57.077 58.100 -0.048 0.000 1.093 130 Y CB 1.404 39.853 38.460 -0.018 0.000 1.201 130 Y HN 0.236 nan 8.280 nan 0.000 0.455 131 L N 4.497 125.726 121.223 0.010 0.000 2.502 131 L HA 0.402 4.740 4.340 -0.002 0.000 0.247 131 L C -0.935 175.899 176.870 -0.061 0.000 1.180 131 L CA -0.541 54.264 54.840 -0.059 0.000 0.956 131 L CB -0.093 41.857 42.059 -0.181 0.000 1.282 131 L HN 0.552 nan 8.230 nan 0.000 0.470 132 D N 1.967 122.385 120.400 0.029 0.000 2.347 132 D HA 0.113 4.752 4.640 -0.002 0.000 0.235 132 D C 1.193 177.537 176.300 0.072 0.000 1.149 132 D CA -0.091 53.938 54.000 0.048 0.000 0.850 132 D CB 1.675 42.510 40.800 0.058 0.000 1.061 132 D HN 0.297 nan 8.370 nan 0.000 0.487 133 V N 3.296 123.284 119.914 0.122 0.000 2.594 133 V HA -0.202 3.917 4.120 -0.002 0.000 0.253 133 V C 2.308 178.508 176.094 0.176 0.000 1.069 133 V CA 1.466 63.891 62.300 0.207 0.000 1.082 133 V CB -0.378 31.619 31.823 0.290 0.000 0.680 133 V HN 0.512 nan 8.190 nan 0.000 0.469 134 S N -0.521 115.249 115.700 0.118 0.000 2.469 134 S HA -0.166 4.302 4.470 -0.002 0.000 0.238 134 S C 2.033 176.634 174.600 0.002 0.000 0.998 134 S CA 1.578 59.820 58.200 0.070 0.000 0.957 134 S CB -0.296 62.936 63.200 0.054 0.000 0.764 134 S HN 0.694 nan 8.310 nan 0.000 0.514 135 T N 2.362 116.915 114.554 -0.001 0.000 2.812 135 T HA 0.115 4.464 4.350 -0.002 0.000 0.264 135 T C 1.664 176.305 174.700 -0.098 0.000 1.042 135 T CA 0.738 62.809 62.100 -0.048 0.000 1.140 135 T CB -0.209 68.644 68.868 -0.025 0.000 0.870 135 T HN 0.286 nan 8.240 nan 0.000 0.445 136 L N 0.643 121.813 121.223 -0.088 0.000 2.109 136 L HA -0.017 4.322 4.340 -0.002 0.000 0.207 136 L C 2.649 179.203 176.870 -0.526 0.000 1.086 136 L CA 1.177 55.878 54.840 -0.231 0.000 0.760 136 L CB -0.376 41.545 42.059 -0.231 0.000 0.910 136 L HN 0.216 nan 8.230 nan 0.000 0.437 137 K N 0.357 120.542 120.400 -0.358 0.000 2.057 137 K HA -0.267 4.052 4.320 -0.002 0.000 0.207 137 K C 2.039 178.489 176.600 -0.251 0.000 1.049 137 K CA 1.658 57.791 56.287 -0.257 0.000 0.931 137 K CB 0.084 32.618 32.500 0.056 0.000 0.714 137 K HN 0.031 nan 8.250 nan 0.000 0.440 138 E N 0.888 120.967 120.200 -0.202 0.000 2.077 138 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 138 E C 1.883 178.287 176.600 -0.326 0.000 0.989 138 E CA 1.328 57.603 56.400 -0.208 0.000 0.800 138 E CB -0.168 29.433 29.700 -0.165 0.000 0.746 138 E HN 0.364 nan 8.360 nan 0.000 0.452 139 L N -0.381 120.603 121.223 -0.399 0.000 2.056 139 L HA -0.080 4.259 4.340 -0.002 0.000 0.207 139 L C 2.496 179.088 176.870 -0.463 0.000 1.078 139 L CA 1.028 55.502 54.840 -0.609 0.000 0.749 139 L CB -0.597 41.185 42.059 -0.462 0.000 0.901 139 L HN 0.188 nan 8.230 nan 0.000 0.433 140 A N 0.206 122.666 122.820 -0.600 0.000 1.902 140 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 140 A C 2.421 179.795 177.584 -0.351 0.000 1.181 140 A CA 1.864 53.386 52.037 -0.859 0.000 0.623 140 A CB -0.596 17.749 19.000 -1.091 0.000 0.818 140 A HN 0.348 nan 8.150 nan 0.000 0.443 141 R N -0.582 119.757 120.500 -0.268 0.000 2.120 141 R HA -0.082 4.257 4.340 -0.002 0.000 0.234 141 R C 2.182 178.428 176.300 -0.090 0.000 1.123 141 R CA 1.588 57.605 56.100 -0.139 0.000 0.975 141 R CB -0.134 30.097 30.300 -0.115 0.000 0.866 141 R HN 0.527 nan 8.270 nan 0.000 0.446 142 R N -1.637 118.772 120.500 -0.151 0.000 2.189 142 R HA -0.004 4.335 4.340 -0.002 0.000 0.203 142 R C 1.045 177.466 176.300 0.200 0.000 1.012 142 R CA 0.768 56.830 56.100 -0.063 0.000 1.015 142 R CB 0.213 30.377 30.300 -0.225 0.000 0.938 142 R HN 0.295 nan 8.270 nan 0.000 0.472 143 W N -0.027 121.304 121.300 0.052 0.000 2.940 143 W HA 0.333 4.992 4.660 -0.002 0.000 0.297 143 W C 0.558 177.148 176.519 0.118 0.000 1.149 143 W CA -0.346 57.063 57.345 0.108 0.000 1.564 143 W CB 0.492 30.071 29.460 0.200 0.000 1.010 143 W HN -0.168 nan 8.180 nan 0.000 0.578 144 K N 1.243 121.801 120.400 0.264 0.000 3.333 144 K HA 0.098 4.417 4.320 -0.002 0.000 0.173 144 K C -1.950 174.674 176.600 0.039 0.000 1.138 144 K CA -0.573 55.818 56.287 0.174 0.000 0.771 144 K CB 0.906 33.579 32.500 0.288 0.000 0.982 144 K HN -0.338 nan 8.250 nan 0.000 0.572 145 P HA -0.195 nan 4.420 nan 0.000 0.221 145 P C 0.267 177.583 177.300 0.026 0.000 1.145 145 P CA 1.255 64.361 63.100 0.010 0.000 0.795 145 P CB 0.444 32.156 31.700 0.021 0.000 0.775 146 E N 1.053 121.279 120.200 0.043 0.000 2.097 146 E HA -0.193 4.156 4.350 -0.002 0.000 0.196 146 E C 2.191 178.824 176.600 0.056 0.000 1.000 146 E CA 1.483 57.910 56.400 0.045 0.000 0.804 146 E CB -1.354 28.375 29.700 0.048 0.000 0.740 146 E HN 0.462 nan 8.360 nan 0.000 0.454 147 I N -1.387 119.227 120.570 0.073 0.000 2.700 147 I HA -0.155 4.014 4.170 -0.002 0.000 0.261 147 I C 1.677 177.929 176.117 0.225 0.000 1.219 147 I CA 0.766 62.153 61.300 0.143 0.000 1.463 147 I CB -0.068 38.040 38.000 0.179 0.000 1.092 147 I HN -0.015 nan 8.210 nan 0.000 0.452 148 L N 1.745 123.040 121.223 0.121 0.000 2.046 148 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 148 L C 2.156 179.061 176.870 0.058 0.000 1.077 148 L CA 1.856 56.752 54.840 0.094 0.000 0.747 148 L CB -0.999 41.087 42.059 0.044 0.000 0.896 148 L HN 0.330 nan 8.230 nan 0.000 0.432 149 D N -0.817 119.611 120.400 0.048 0.000 2.218 149 D HA -0.128 4.510 4.640 -0.002 0.000 0.204 149 D C 1.955 178.263 176.300 0.013 0.000 0.976 149 D CA 1.379 55.392 54.000 0.020 0.000 0.853 149 D CB -0.155 40.656 40.800 0.019 0.000 0.939 149 D HN 0.459 nan 8.370 nan 0.000 0.481 150 G N -0.719 108.120 108.800 0.066 0.000 2.776 150 G HA2 -0.032 3.926 3.960 -0.002 0.000 0.209 150 G HA3 -0.032 3.926 3.960 -0.002 0.000 0.209 150 G C 0.131 175.002 174.900 -0.048 0.000 1.145 150 G CA -0.132 45.027 45.100 0.097 0.000 0.791 150 G HN 0.129 nan 8.290 nan 0.000 0.530 151 F N 0.650 120.351 119.950 -0.415 0.000 2.565 151 F HA 0.659 5.185 4.527 -0.002 0.000 0.313 151 F C -0.677 174.947 175.800 -0.292 0.000 1.091 151 F CA -0.646 57.017 58.000 -0.560 0.000 0.915 151 F CB 2.343 40.700 39.000 -1.072 0.000 1.208 151 F HN -0.147 nan 8.300 nan 0.000 0.453 152 T N 4.400 118.348 114.554 -1.009 0.000 2.932 152 T HA 0.400 4.749 4.350 -0.002 0.000 0.318 152 T C -1.451 172.806 174.700 -0.738 0.000 1.265 152 T CA -1.014 60.712 62.100 -0.623 0.000 1.036 152 T CB 2.033 70.698 68.868 -0.337 0.000 1.209 152 T HN 0.450 nan 8.240 nan 0.000 0.484 153 K N 1.751 121.917 120.400 -0.389 0.000 2.221 153 K HA 0.397 4.715 4.320 -0.002 0.000 0.258 153 K C 0.846 177.345 176.600 -0.168 0.000 0.944 153 K CA -0.942 55.189 56.287 -0.259 0.000 0.823 153 K CB 1.810 34.250 32.500 -0.099 0.000 1.113 153 K HN 0.428 nan 8.250 nan 0.000 0.431 154 Q N 0.602 120.314 119.800 -0.146 0.000 2.079 154 Q HA -0.024 4.315 4.340 -0.002 0.000 0.200 154 Q C 0.403 176.347 176.000 -0.093 0.000 0.974 154 Q CA 1.248 56.982 55.803 -0.114 0.000 0.840 154 Q CB -0.019 28.656 28.738 -0.105 0.000 0.898 154 Q HN 1.017 nan 8.270 nan 0.000 0.430 155 G N 0.831 109.584 108.800 -0.079 0.000 3.307 155 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.686 155 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.686 155 G C -0.474 174.358 174.900 -0.114 0.000 0.983 155 G CA 0.121 45.176 45.100 -0.075 0.000 0.804 155 G HN 0.173 nan 8.290 nan 0.000 0.531 156 T N 1.438 115.924 114.554 -0.113 0.000 2.731 156 T HA 0.596 4.945 4.350 -0.002 0.000 0.300 156 T C 0.636 175.263 174.700 -0.122 0.000 1.283 156 T CA -0.498 61.509 62.100 -0.155 0.000 1.005 156 T CB 1.571 70.395 68.868 -0.073 0.000 1.420 156 T HN 0.637 nan 8.240 nan 0.000 0.503 157 H N -0.879 118.187 119.070 -0.008 0.000 2.648 157 H HA 0.253 4.808 4.556 -0.002 0.000 0.265 157 H C 0.149 175.477 175.328 -0.000 0.000 0.961 157 H CA -0.174 55.873 56.048 -0.002 0.000 1.185 157 H CB 0.607 30.362 29.762 -0.012 0.000 1.449 157 H HN 0.101 nan 8.280 nan 0.000 0.523 158 Q N 1.479 121.335 119.800 0.094 0.000 2.307 158 Q HA 0.317 4.656 4.340 -0.002 0.000 0.259 158 Q C -0.116 175.906 176.000 0.036 0.000 0.998 158 Q CA -0.236 55.596 55.803 0.047 0.000 0.923 158 Q CB 0.962 29.710 28.738 0.017 0.000 1.196 158 Q HN 0.381 nan 8.270 nan 0.000 0.416 162 D N 0.891 121.301 120.400 0.016 0.000 2.117 162 D HA -0.004 4.635 4.640 -0.002 0.000 0.198 162 D C 2.130 178.462 176.300 0.053 0.000 0.982 162 D CA 0.823 54.847 54.000 0.041 0.000 0.828 162 D CB 0.200 41.038 40.800 0.063 0.000 0.967 162 D HN 0.292 nan 8.370 nan 0.000 0.464 163 I N 0.924 121.523 120.570 0.049 0.000 2.252 163 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 163 I C 2.521 178.601 176.117 -0.062 0.000 1.102 163 I CA 0.808 62.143 61.300 0.059 0.000 1.385 163 I CB -0.191 37.861 38.000 0.086 0.000 1.064 163 I HN -0.103 nan 8.210 nan 0.000 0.414 164 R N 0.886 121.338 120.500 -0.080 0.000 2.096 164 R HA -0.164 4.175 4.340 -0.002 0.000 0.235 164 R C 2.047 178.288 176.300 -0.097 0.000 1.127 164 R CA 1.309 57.331 56.100 -0.131 0.000 0.968 164 R CB -0.329 29.915 30.300 -0.093 0.000 0.861 164 R HN 0.499 nan 8.270 nan 0.000 0.440 165 E N 0.156 120.342 120.200 -0.023 0.000 2.152 165 E HA -0.080 4.268 4.350 -0.002 0.000 0.192 165 E C 1.977 178.628 176.600 0.085 0.000 0.983 165 E CA 0.888 57.322 56.400 0.057 0.000 0.818 165 E CB 0.113 29.850 29.700 0.060 0.000 0.758 165 E HN 0.196 nan 8.360 nan 0.000 0.467 166 S N 0.422 116.147 115.700 0.042 0.000 2.368 166 S HA -0.117 4.352 4.470 -0.002 0.000 0.224 166 S C 2.212 176.773 174.600 -0.064 0.000 1.029 166 S CA 0.757 59.016 58.200 0.098 0.000 0.988 166 S CB -0.084 63.276 63.200 0.267 0.000 0.838 166 S HN 0.060 nan 8.310 nan 0.000 0.462 167 V N 2.202 121.870 119.914 -0.410 0.000 2.261 167 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 167 V C 2.689 178.622 176.094 -0.269 0.000 1.047 167 V CA 1.797 63.685 62.300 -0.686 0.000 1.015 167 V CB -1.301 30.046 31.823 -0.794 0.000 0.642 167 V HN 0.537 nan 8.190 nan 0.000 0.446 168 A N -0.402 122.330 122.820 -0.146 0.000 1.892 168 A HA -0.331 3.987 4.320 -0.002 0.000 0.218 168 A C 2.286 179.780 177.584 -0.149 0.000 1.188 168 A CA 2.307 54.329 52.037 -0.024 0.000 0.631 168 A CB -0.647 18.436 19.000 0.138 0.000 0.822 168 A HN 0.659 nan 8.150 nan 0.000 0.447 169 E N -0.739 119.268 120.200 -0.322 0.000 2.058 169 E HA -0.235 4.113 4.350 -0.002 0.000 0.194 169 E C 1.899 178.077 176.600 -0.703 0.000 0.997 169 E CA 1.523 57.333 56.400 -0.984 0.000 0.801 169 E CB -0.231 29.052 29.700 -0.693 0.000 0.746 169 E HN 0.448 nan 8.360 nan 0.000 0.450 170 L N 0.689 121.786 121.223 -0.209 0.000 2.083 170 L HA -0.086 4.253 4.340 -0.002 0.000 0.209 170 L C 2.206 179.094 176.870 0.030 0.000 1.083 170 L CA 2.108 56.983 54.840 0.059 0.000 0.752 170 L CB -0.668 41.569 42.059 0.297 0.000 0.899 170 L HN 0.199 nan 8.230 nan 0.000 0.433 171 A N -1.513 121.285 122.820 -0.036 0.000 1.933 171 A HA -0.275 4.044 4.320 -0.002 0.000 0.218 171 A C 2.284 179.856 177.584 -0.020 0.000 1.175 171 A CA 1.689 53.720 52.037 -0.010 0.000 0.628 171 A CB -1.129 17.860 19.000 -0.018 0.000 0.814 171 A HN 0.610 nan 8.150 nan 0.000 0.444 172 Y N -0.709 119.453 120.300 -0.230 0.000 2.145 172 Y HA -0.295 4.254 4.550 -0.002 0.000 0.286 172 Y C 2.195 178.072 175.900 -0.038 0.000 1.145 172 Y CA 2.082 60.070 58.100 -0.188 0.000 1.148 172 Y CB -0.482 37.694 38.460 -0.474 0.000 0.981 172 Y HN 0.446 nan 8.280 nan 0.000 0.507 173 Y N -0.511 119.869 120.300 0.133 0.000 2.242 173 Y HA -0.242 4.306 4.550 -0.002 0.000 0.291 173 Y C 2.776 178.743 175.900 0.112 0.000 1.137 173 Y CA 1.004 59.202 58.100 0.164 0.000 1.181 173 Y CB -0.315 38.265 38.460 0.201 0.000 0.989 173 Y HN 0.025 nan 8.280 nan 0.000 0.527 174 R N 1.017 121.633 120.500 0.194 0.000 2.120 174 R HA -0.211 4.127 4.340 -0.002 0.000 0.234 174 R C 2.008 178.307 176.300 -0.002 0.000 1.123 174 R CA 1.815 57.974 56.100 0.098 0.000 0.975 174 R CB -0.137 30.202 30.300 0.066 0.000 0.866 174 R HN 0.427 nan 8.270 nan 0.000 0.446 175 E N -1.257 118.868 120.200 -0.125 0.000 2.140 175 E HA -0.105 4.243 4.350 -0.002 0.000 0.191 175 E C 0.971 177.327 176.600 -0.406 0.000 0.973 175 E CA 0.564 56.771 56.400 -0.321 0.000 0.829 175 E CB 0.286 29.672 29.700 -0.523 0.000 0.781 175 E HN 0.491 nan 8.360 nan 0.000 0.466 176 H N -2.028 116.990 119.070 -0.087 0.000 2.705 176 H HA 0.094 4.649 4.556 -0.002 0.000 0.269 176 H C 0.320 175.770 175.328 0.203 0.000 0.998 176 H CA 0.182 56.208 56.048 -0.036 0.000 1.193 176 H CB 0.749 30.358 29.762 -0.256 0.000 1.485 176 H HN 0.163 nan 8.280 nan 0.000 0.521 177 F N 0.685 120.705 119.950 0.116 0.000 2.798 177 F HA 0.309 4.834 4.527 -0.002 0.000 0.328 177 F C -0.351 175.498 175.800 0.081 0.000 1.098 177 F CA -0.337 57.733 58.000 0.117 0.000 1.172 177 F CB 0.945 40.023 39.000 0.130 0.000 1.072 177 F HN -0.201 nan 8.300 nan 0.000 0.555 178 I N 1.264 121.874 120.570 0.066 0.000 2.689 178 I HA 0.286 4.455 4.170 -0.002 0.000 0.299 178 I C -0.388 175.714 176.117 -0.025 0.000 1.059 178 I CA -0.834 60.449 61.300 -0.029 0.000 1.055 178 I CB 2.018 40.031 38.000 0.021 0.000 1.243 178 I HN -0.156 nan 8.210 nan 0.000 0.425 179 K N 4.642 125.016 120.400 -0.044 0.000 2.201 179 K HA 0.505 4.824 4.320 -0.002 0.000 0.278 179 K C -0.061 176.527 176.600 -0.020 0.000 1.027 179 K CA -0.623 55.646 56.287 -0.030 0.000 0.909 179 K CB 1.449 33.926 32.500 -0.038 0.000 1.062 179 K HN 0.372 nan 8.250 nan 0.000 0.465 180 L N 0.000 121.214 121.223 -0.016 0.000 2.949 180 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 180 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 180 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502