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 2xd0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFYTISSKY IEYLKEFDDK VPNSEDPTYQ NPKAFIGIVL EIQGHKYLAP DATA SEQUENCE LTSPKKWHNN VKESSLSCFK LHENGVPENQ LGLINLKFMI PIIEAEVSLL DATA SEQUENCE DLGNMPNTPY KRMLYKQLQF IRANSDKIAS KSDTLRNLVL QGKMQGTCNF DATA SEQUENCE SLLEEKYRDF GK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.209 176.300 -0.151 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.114 0.000 1.302 2 K N 0.766 121.088 120.400 -0.131 0.000 2.495 2 K HA 0.740 5.060 4.320 -0.000 0.000 0.268 2 K C -1.712 174.697 176.600 -0.319 0.000 1.008 2 K CA -0.789 55.320 56.287 -0.296 0.000 0.882 2 K CB 2.396 34.757 32.500 -0.232 0.000 1.443 2 K HN 0.362 nan 8.250 nan 0.000 0.447 3 F N 1.256 121.129 119.950 -0.128 0.000 2.396 3 F HA 0.366 4.893 4.527 -0.000 0.000 0.343 3 F C -0.084 175.621 175.800 -0.159 0.000 1.104 3 F CA 0.057 58.030 58.000 -0.044 0.000 1.161 3 F CB 0.409 39.372 39.000 -0.061 0.000 1.146 3 F HN 0.292 nan 8.300 nan 0.000 0.522 4 Y N -0.458 120.025 120.300 0.306 0.000 2.605 4 Y HA 0.598 5.147 4.550 -0.000 0.000 0.343 4 Y C 0.197 176.243 175.900 0.243 0.000 1.036 4 Y CA -1.012 57.213 58.100 0.209 0.000 1.065 4 Y CB 2.331 40.871 38.460 0.134 0.000 1.288 4 Y HN 0.588 nan 8.280 nan 0.000 0.481 5 T N -0.733 114.020 114.554 0.332 0.000 2.930 5 T HA 0.832 5.182 4.350 -0.000 0.000 0.290 5 T C -0.986 173.784 174.700 0.117 0.000 1.052 5 T CA -0.766 61.488 62.100 0.256 0.000 1.017 5 T CB 1.561 70.548 68.868 0.198 0.000 1.137 5 T HN 0.449 nan 8.240 nan 0.000 0.511 6 I N 2.040 122.630 120.570 0.034 0.000 2.498 6 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 6 I C 0.577 176.726 176.117 0.053 0.000 1.032 6 I CA -1.085 60.181 61.300 -0.055 0.000 1.073 6 I CB 2.356 40.183 38.000 -0.289 0.000 1.251 6 I HN 0.954 nan 8.210 nan 0.000 0.426 7 S N 3.316 119.056 115.700 0.067 0.000 2.558 7 S HA 0.035 4.505 4.470 -0.000 0.000 0.293 7 S C 1.008 175.699 174.600 0.151 0.000 1.292 7 S CA -0.384 57.885 58.200 0.115 0.000 1.063 7 S CB 1.076 64.353 63.200 0.128 0.000 0.831 7 S HN 0.666 nan 8.310 nan 0.000 0.499 8 S N 3.378 119.163 115.700 0.141 0.000 2.382 8 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 8 S C 1.655 176.350 174.600 0.159 0.000 1.027 8 S CA 1.543 59.825 58.200 0.138 0.000 0.991 8 S CB -0.346 62.922 63.200 0.113 0.000 0.823 8 S HN 0.840 nan 8.310 nan 0.000 0.469 9 K N 0.625 121.146 120.400 0.202 0.000 2.148 9 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 9 K C 1.714 178.533 176.600 0.365 0.000 1.050 9 K CA 0.887 57.336 56.287 0.270 0.000 0.942 9 K CB -0.534 32.139 32.500 0.289 0.000 0.724 9 K HN 0.454 nan 8.250 nan 0.000 0.446 10 Y N 0.992 121.364 120.300 0.120 0.000 2.286 10 Y HA -0.021 4.529 4.550 -0.000 0.000 0.293 10 Y C 1.656 177.542 175.900 -0.023 0.000 1.124 10 Y CA 0.885 58.887 58.100 -0.163 0.000 1.178 10 Y CB 0.075 38.321 38.460 -0.358 0.000 1.010 10 Y HN -0.136 nan 8.280 nan 0.000 0.536 11 I N 0.797 121.372 120.570 0.008 0.000 2.163 11 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 11 I C 2.154 178.254 176.117 -0.029 0.000 1.085 11 I CA 1.703 62.980 61.300 -0.040 0.000 1.347 11 I CB -1.248 36.794 38.000 0.071 0.000 1.044 11 I HN 0.379 nan 8.210 nan 0.000 0.408 12 E N -0.264 119.967 120.200 0.052 0.000 2.085 12 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 12 E C 2.193 178.833 176.600 0.068 0.000 0.994 12 E CA 1.466 57.903 56.400 0.062 0.000 0.801 12 E CB -0.370 29.392 29.700 0.103 0.000 0.743 12 E HN 0.496 nan 8.360 nan 0.000 0.453 13 Y N 1.476 121.778 120.300 0.003 0.000 2.114 13 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 13 Y C 1.919 177.836 175.900 0.028 0.000 1.143 13 Y CA 1.514 59.646 58.100 0.053 0.000 1.135 13 Y CB -0.299 38.272 38.460 0.185 0.000 0.980 13 Y HN -0.064 nan 8.280 nan 0.000 0.499 14 L N 0.023 121.101 121.223 -0.243 0.000 2.093 14 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 14 L C 2.459 179.263 176.870 -0.109 0.000 1.085 14 L CA 1.556 56.269 54.840 -0.212 0.000 0.755 14 L CB -0.583 41.332 42.059 -0.241 0.000 0.904 14 L HN 0.110 nan 8.230 nan 0.000 0.435 15 K N 0.268 120.602 120.400 -0.109 0.000 2.218 15 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 15 K C 1.925 178.443 176.600 -0.137 0.000 1.046 15 K CA 1.390 57.627 56.287 -0.084 0.000 0.933 15 K CB -0.058 32.408 32.500 -0.057 0.000 0.728 15 K HN 0.372 nan 8.250 nan 0.000 0.454 16 E N -0.722 119.331 120.200 -0.245 0.000 2.160 16 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 16 E C 1.455 177.751 176.600 -0.507 0.000 0.991 16 E CA 1.225 57.374 56.400 -0.419 0.000 0.810 16 E CB -0.022 29.300 29.700 -0.629 0.000 0.742 16 E HN 0.306 nan 8.360 nan 0.000 0.466 17 F N -0.165 119.671 119.950 -0.191 0.000 2.437 17 F HA 0.138 4.665 4.527 -0.000 0.000 0.288 17 F C 0.768 176.509 175.800 -0.099 0.000 1.085 17 F CA 0.046 57.961 58.000 -0.142 0.000 1.430 17 F CB 0.623 39.524 39.000 -0.165 0.000 1.120 17 F HN -0.195 nan 8.300 nan 0.000 0.556 18 D N -0.220 120.224 120.400 0.075 0.000 2.473 18 D HA 0.124 4.764 4.640 -0.000 0.000 0.253 18 D C -0.304 175.987 176.300 -0.015 0.000 1.233 18 D CA -0.489 53.527 54.000 0.026 0.000 0.908 18 D CB 0.887 41.707 40.800 0.034 0.000 1.170 18 D HN 0.224 nan 8.370 nan 0.000 0.558 19 D N 1.982 122.362 120.400 -0.033 0.000 2.378 19 D HA -0.067 4.573 4.640 -0.000 0.000 0.227 19 D C 0.957 177.214 176.300 -0.072 0.000 1.012 19 D CA 0.684 54.652 54.000 -0.053 0.000 0.905 19 D CB 0.304 41.072 40.800 -0.053 0.000 0.895 19 D HN 0.232 nan 8.370 nan 0.000 0.532 20 K N 0.192 120.551 120.400 -0.068 0.000 2.379 20 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 20 K C 0.042 176.548 176.600 -0.156 0.000 1.031 20 K CA -0.139 56.062 56.287 -0.144 0.000 1.037 20 K CB 0.630 33.090 32.500 -0.066 0.000 0.824 20 K HN 0.069 nan 8.250 nan 0.000 0.516 21 V N 4.314 124.210 119.914 -0.031 0.000 2.726 21 V HA -0.087 4.033 4.120 -0.000 0.000 0.304 21 V C -2.175 173.922 176.094 0.006 0.000 1.115 21 V CA -0.688 61.633 62.300 0.035 0.000 1.264 21 V CB -0.206 31.634 31.823 0.029 0.000 0.867 21 V HN 0.132 nan 8.190 nan 0.000 0.498 22 P HA 0.087 nan 4.420 nan 0.000 0.268 22 P C -0.365 177.019 177.300 0.139 0.000 1.205 22 P CA -0.239 62.911 63.100 0.082 0.000 0.771 22 P CB 0.303 32.126 31.700 0.205 0.000 0.858 23 N N 0.805 119.569 118.700 0.107 0.000 2.441 23 N HA 0.004 4.744 4.740 -0.000 0.000 0.251 23 N C 1.101 176.757 175.510 0.243 0.000 1.242 23 N CA 0.234 53.362 53.050 0.130 0.000 0.898 23 N CB 0.346 38.885 38.487 0.087 0.000 1.100 23 N HN 0.349 nan 8.380 nan 0.000 0.443 24 S N 0.379 116.204 115.700 0.209 0.000 2.691 24 S HA 0.056 4.526 4.470 -0.000 0.000 0.241 24 S C -0.014 174.724 174.600 0.230 0.000 1.077 24 S CA 0.061 58.425 58.200 0.273 0.000 0.900 24 S CB 0.197 63.526 63.200 0.215 0.000 0.805 24 S HN 0.452 nan 8.310 nan 0.000 0.529 25 E N 2.611 122.861 120.200 0.084 0.000 2.229 25 E HA 0.435 4.785 4.350 -0.000 0.000 0.283 25 E C -1.109 175.355 176.600 -0.227 0.000 1.030 25 E CA -0.004 56.387 56.400 -0.016 0.000 0.836 25 E CB 1.157 30.852 29.700 -0.008 0.000 1.068 25 E HN 0.379 nan 8.360 nan 0.000 0.401 26 D N 3.005 123.168 120.400 -0.394 0.000 2.836 26 D HA 0.168 4.808 4.640 -0.000 0.000 0.215 26 D C -2.296 173.778 176.300 -0.377 0.000 1.255 26 D CA -1.468 52.163 54.000 -0.615 0.000 0.822 26 D CB 2.173 42.114 40.800 -1.431 0.000 1.656 26 D HN -0.041 nan 8.370 nan 0.000 0.511 27 P HA 0.065 nan 4.420 nan 0.000 0.227 27 P C 1.029 178.297 177.300 -0.054 0.000 1.161 27 P CA 0.778 63.819 63.100 -0.098 0.000 0.788 27 P CB 0.378 32.034 31.700 -0.075 0.000 0.822 28 T N -2.612 111.901 114.554 -0.068 0.000 2.985 28 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 28 T C 0.504 175.305 174.700 0.169 0.000 1.076 28 T CA 0.504 62.629 62.100 0.041 0.000 1.135 28 T CB -0.656 68.252 68.868 0.066 0.000 0.890 28 T HN -0.051 nan 8.240 nan 0.000 0.480 29 Y N 3.131 123.418 120.300 -0.022 0.000 2.632 29 Y HA 0.134 4.684 4.550 -0.000 0.000 0.329 29 Y C 1.601 177.467 175.900 -0.058 0.000 1.174 29 Y CA -1.172 56.906 58.100 -0.037 0.000 1.469 29 Y CB -0.033 38.415 38.460 -0.020 0.000 1.242 29 Y HN 0.285 nan 8.280 nan 0.000 0.540 30 Q N 1.916 121.742 119.800 0.043 0.000 2.134 30 Q HA 0.040 4.380 4.340 -0.000 0.000 0.195 30 Q C 0.010 175.944 176.000 -0.110 0.000 0.958 30 Q CA 0.640 56.415 55.803 -0.048 0.000 0.840 30 Q CB 0.322 28.999 28.738 -0.101 0.000 0.918 30 Q HN 0.624 nan 8.270 nan 0.000 0.467 31 N N 1.254 119.819 118.700 -0.226 0.000 2.459 31 N HA 0.350 5.090 4.740 -0.000 0.000 0.288 31 N C -2.635 172.809 175.510 -0.111 0.000 1.186 31 N CA -1.420 51.482 53.050 -0.248 0.000 0.917 31 N CB 0.834 38.961 38.487 -0.600 0.000 1.219 31 N HN -0.116 nan 8.380 nan 0.000 0.525 32 P HA 0.027 nan 4.420 nan 0.000 0.266 32 P C -0.297 177.022 177.300 0.032 0.000 1.195 32 P CA 0.045 63.186 63.100 0.070 0.000 0.768 32 P CB 0.564 32.325 31.700 0.102 0.000 0.838 33 K N 2.101 122.539 120.400 0.063 0.000 2.472 33 K HA 0.323 4.643 4.320 -0.000 0.000 0.280 33 K C -0.382 176.306 176.600 0.146 0.000 1.028 33 K CA -0.036 56.243 56.287 -0.012 0.000 1.045 33 K CB -0.130 32.413 32.500 0.072 0.000 0.902 33 K HN 0.517 nan 8.250 nan 0.000 0.478 34 A N 4.907 127.762 122.820 0.059 0.000 2.305 34 A HA 0.599 4.918 4.320 -0.000 0.000 0.322 34 A C -1.123 176.563 177.584 0.170 0.000 1.187 34 A CA -0.668 51.490 52.037 0.202 0.000 0.825 34 A CB 0.306 19.382 19.000 0.126 0.000 1.164 34 A HN 0.673 nan 8.150 nan 0.000 0.498 35 F N 0.815 120.919 119.950 0.257 0.000 2.523 35 F HA 0.611 5.137 4.527 -0.000 0.000 0.329 35 F C 0.072 176.057 175.800 0.308 0.000 1.061 35 F CA -0.702 57.450 58.000 0.252 0.000 0.967 35 F CB 1.907 41.034 39.000 0.213 0.000 1.218 35 F HN 0.451 nan 8.300 nan 0.000 0.480 36 I N 1.024 121.826 120.570 0.386 0.000 2.460 36 I HA 0.565 4.735 4.170 -0.000 0.000 0.298 36 I C 0.009 176.254 176.117 0.212 0.000 0.989 36 I CA -0.503 60.943 61.300 0.243 0.000 1.173 36 I CB 1.555 39.626 38.000 0.119 0.000 1.338 36 I HN 0.532 nan 8.210 nan 0.000 0.456 37 G N 7.974 116.888 108.800 0.190 0.000 2.393 37 G HA2 0.498 4.458 3.960 -0.000 0.000 0.311 37 G HA3 0.498 4.458 3.960 -0.000 0.000 0.311 37 G C -0.210 174.748 174.900 0.097 0.000 1.067 37 G CA -0.375 44.895 45.100 0.282 0.000 1.000 37 G HN 0.670 nan 8.290 nan 0.000 0.422 38 I N 2.344 122.908 120.570 -0.010 0.000 7.907 38 I HA -0.182 3.988 4.170 -0.000 0.000 0.126 38 I C 1.077 177.190 176.117 -0.008 0.000 1.799 38 I CA 0.189 61.478 61.300 -0.018 0.000 2.135 38 I CB -1.415 36.573 38.000 -0.020 0.000 3.645 38 I HN 0.353 nan 8.210 nan 0.000 0.198 39 V N 6.367 126.283 119.914 0.004 0.000 3.307 39 V HA 0.281 4.401 4.120 -0.000 0.000 0.253 39 V C 0.711 176.773 176.094 -0.054 0.000 1.149 39 V CA 1.004 63.286 62.300 -0.030 0.000 1.112 39 V CB 0.767 32.585 31.823 -0.007 0.000 0.777 39 V HN 0.565 nan 8.190 nan 0.000 0.464 40 L N 0.641 121.855 121.223 -0.015 0.000 2.641 40 L HA 0.473 4.813 4.340 -0.000 0.000 0.261 40 L C -1.502 175.400 176.870 0.053 0.000 0.926 40 L CA -0.354 54.467 54.840 -0.031 0.000 0.917 40 L CB 2.011 43.986 42.059 -0.140 0.000 1.361 40 L HN 0.138 nan 8.230 nan 0.000 0.417 41 E N 5.926 126.140 120.200 0.023 0.000 2.182 41 E HA 0.558 4.908 4.350 -0.000 0.000 0.258 41 E C -1.826 174.788 176.600 0.023 0.000 0.879 41 E CA -0.454 55.970 56.400 0.041 0.000 0.754 41 E CB 1.970 31.674 29.700 0.008 0.000 1.162 41 E HN 0.616 nan 8.360 nan 0.000 0.419 42 I N 3.605 124.206 120.570 0.052 0.000 2.656 42 I HA 0.144 4.314 4.170 -0.000 0.000 0.292 42 I C -0.557 175.540 176.117 -0.034 0.000 1.144 42 I CA -0.278 61.032 61.300 0.017 0.000 1.038 42 I CB 1.458 39.473 38.000 0.025 0.000 1.244 42 I HN 0.740 nan 8.210 nan 0.000 0.420 43 Q N 5.035 124.783 119.800 -0.087 0.000 2.457 43 Q HA -0.246 4.094 4.340 -0.000 0.000 0.283 43 Q C 0.892 176.639 176.000 -0.422 0.000 1.234 43 Q CA 0.937 56.630 55.803 -0.185 0.000 0.877 43 Q CB -1.604 27.063 28.738 -0.118 0.000 1.250 43 Q HN 1.314 nan 8.270 nan 0.000 0.481 44 G N -0.958 107.679 108.800 -0.271 0.000 2.199 44 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 44 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 44 G C -0.085 174.708 174.900 -0.177 0.000 0.982 44 G CA 0.389 45.347 45.100 -0.237 0.000 0.632 44 G HN 0.537 nan 8.290 nan 0.000 0.529 45 H N 0.806 119.903 119.070 0.044 0.000 2.502 45 H HA 0.589 5.145 4.556 -0.000 0.000 0.327 45 H C 0.208 175.494 175.328 -0.070 0.000 1.099 45 H CA -0.116 55.911 56.048 -0.035 0.000 1.323 45 H CB 1.066 30.776 29.762 -0.087 0.000 1.450 45 H HN 0.295 nan 8.280 nan 0.000 0.502 46 K N 3.016 123.385 120.400 -0.052 0.000 2.358 46 K HA 0.316 4.636 4.320 -0.000 0.000 0.260 46 K C -0.989 175.492 176.600 -0.198 0.000 0.956 46 K CA -0.498 55.749 56.287 -0.066 0.000 0.834 46 K CB 1.530 33.983 32.500 -0.079 0.000 1.102 46 K HN 0.435 nan 8.250 nan 0.000 0.431 47 Y N 2.323 122.557 120.300 -0.110 0.000 2.360 47 Y HA 0.390 4.940 4.550 -0.000 0.000 0.337 47 Y C 0.035 175.888 175.900 -0.078 0.000 1.039 47 Y CA -0.797 57.234 58.100 -0.115 0.000 1.109 47 Y CB 1.195 39.569 38.460 -0.143 0.000 1.201 47 Y HN 0.240 nan 8.280 nan 0.000 0.458 48 L N 2.999 124.281 121.223 0.099 0.000 2.334 48 L HA 0.882 5.222 4.340 -0.000 0.000 0.273 48 L C -0.513 176.570 176.870 0.356 0.000 1.013 48 L CA -1.140 53.794 54.840 0.158 0.000 0.816 48 L CB 1.832 43.924 42.059 0.056 0.000 1.278 48 L HN 0.672 nan 8.230 nan 0.000 0.431 49 A N 3.188 126.230 122.820 0.369 0.000 2.356 49 A HA 0.803 5.123 4.320 -0.000 0.000 0.310 49 A C -2.666 175.034 177.584 0.193 0.000 1.075 49 A CA -1.607 50.616 52.037 0.310 0.000 0.746 49 A CB 1.386 20.490 19.000 0.173 0.000 1.221 49 A HN 0.358 nan 8.150 nan 0.000 0.443 50 P HA 0.288 nan 4.420 nan 0.000 0.271 50 P C -0.621 176.579 177.300 -0.167 0.000 1.216 50 P CA 0.004 62.783 63.100 -0.535 0.000 0.771 50 P CB 0.727 32.172 31.700 -0.425 0.000 0.864 51 L N 2.595 123.730 121.223 -0.148 0.000 2.418 51 L HA 0.505 4.845 4.340 -0.000 0.000 0.265 51 L C 1.217 178.069 176.870 -0.029 0.000 1.143 51 L CA 0.788 55.622 54.840 -0.009 0.000 0.809 51 L CB 0.808 42.900 42.059 0.055 0.000 1.124 51 L HN 0.418 nan 8.230 nan 0.000 0.456 52 T N 0.580 115.151 114.554 0.027 0.000 2.952 52 T HA 0.473 4.823 4.350 -0.000 0.000 0.305 52 T C -0.413 174.328 174.700 0.068 0.000 1.064 52 T CA -0.524 61.603 62.100 0.045 0.000 1.008 52 T CB 1.042 69.985 68.868 0.125 0.000 1.078 52 T HN 0.741 nan 8.240 nan 0.000 0.459 53 S N 5.198 120.918 115.700 0.035 0.000 2.600 53 S HA 0.562 5.032 4.470 -0.000 0.000 0.265 53 S C -2.455 172.163 174.600 0.030 0.000 1.325 53 S CA -0.953 57.261 58.200 0.023 0.000 1.002 53 S CB 0.212 63.403 63.200 -0.015 0.000 0.921 53 S HN 0.649 nan 8.310 nan 0.000 0.554 54 P HA 0.354 nan 4.420 nan 0.000 0.268 54 P C -0.869 176.150 177.300 -0.467 0.000 1.205 54 P CA -0.197 62.810 63.100 -0.155 0.000 0.771 54 P CB 0.382 32.032 31.700 -0.082 0.000 0.858 55 K N 1.720 121.432 120.400 -1.146 0.000 2.346 55 K HA 0.299 4.619 4.320 -0.000 0.000 0.238 55 K C 1.310 177.472 176.600 -0.731 0.000 1.039 55 K CA -0.685 55.078 56.287 -0.874 0.000 0.861 55 K CB 0.750 32.648 32.500 -1.003 0.000 1.278 55 K HN 0.028 nan 8.250 nan 0.000 0.460 56 K N 0.644 120.825 120.400 -0.364 0.000 2.057 56 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 56 K C 1.404 177.942 176.600 -0.103 0.000 1.049 56 K CA 1.586 57.777 56.287 -0.160 0.000 0.931 56 K CB -0.419 32.072 32.500 -0.016 0.000 0.714 56 K HN 0.734 nan 8.250 nan 0.000 0.440 57 W N 1.258 122.532 121.300 -0.044 0.000 2.961 57 W HA 0.027 4.687 4.660 -0.000 0.000 0.240 57 W C 0.571 177.168 176.519 0.130 0.000 1.305 57 W CA 0.333 57.700 57.345 0.038 0.000 1.465 57 W CB -1.166 28.326 29.460 0.054 0.000 1.135 57 W HN 0.233 nan 8.180 nan 0.000 0.688 58 H N 1.180 119.982 119.070 -0.448 0.000 2.457 58 H HA -0.113 4.443 4.556 -0.000 0.000 0.294 58 H C 1.692 176.952 175.328 -0.112 0.000 1.064 58 H CA 1.177 56.986 56.048 -0.398 0.000 1.330 58 H CB 0.080 29.550 29.762 -0.485 0.000 1.395 58 H HN 0.097 nan 8.280 nan 0.000 0.541 59 N N 0.797 119.531 118.700 0.056 0.000 2.364 59 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 59 N C 0.980 176.529 175.510 0.064 0.000 1.022 59 N CA 0.860 53.932 53.050 0.037 0.000 0.883 59 N CB -0.275 38.223 38.487 0.018 0.000 0.965 59 N HN 0.567 nan 8.380 nan 0.000 0.438 60 N N -0.200 118.575 118.700 0.126 0.000 2.424 60 N HA 0.004 4.744 4.740 -0.000 0.000 0.178 60 N C 0.108 175.692 175.510 0.123 0.000 1.060 60 N CA -0.138 52.988 53.050 0.127 0.000 0.901 60 N CB 0.790 39.376 38.487 0.165 0.000 0.979 60 N HN -0.070 nan 8.380 nan 0.000 0.451 61 V N 3.028 123.028 119.914 0.144 0.000 2.508 61 V HA 0.046 4.166 4.120 -0.000 0.000 0.281 61 V C -0.268 175.855 176.094 0.048 0.000 1.041 61 V CA -0.466 61.905 62.300 0.118 0.000 1.016 61 V CB 0.461 32.376 31.823 0.152 0.000 0.984 61 V HN 0.077 nan 8.190 nan 0.000 0.478 62 K N 4.640 125.064 120.400 0.041 0.000 2.258 62 K HA 0.143 4.463 4.320 -0.000 0.000 0.264 62 K C 0.806 177.409 176.600 0.006 0.000 1.007 62 K CA -0.244 56.055 56.287 0.020 0.000 0.941 62 K CB 0.846 33.360 32.500 0.023 0.000 0.966 62 K HN 0.708 nan 8.250 nan 0.000 0.480 63 E N 1.119 121.316 120.200 -0.005 0.000 2.333 63 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 63 E C 1.188 177.795 176.600 0.012 0.000 1.007 63 E CA 1.327 57.717 56.400 -0.017 0.000 0.845 63 E CB 0.071 29.765 29.700 -0.009 0.000 0.766 63 E HN 0.624 nan 8.360 nan 0.000 0.507 64 S N -1.437 114.278 115.700 0.024 0.000 2.575 64 S HA 0.127 4.597 4.470 -0.000 0.000 0.215 64 S C 0.927 175.551 174.600 0.039 0.000 0.966 64 S CA -0.058 58.164 58.200 0.036 0.000 0.911 64 S CB 0.090 63.307 63.200 0.029 0.000 0.780 64 S HN 0.092 nan 8.310 nan 0.000 0.514 65 S N 1.055 116.777 115.700 0.036 0.000 2.549 65 S HA 0.226 4.696 4.470 -0.000 0.000 0.286 65 S C 0.800 175.427 174.600 0.046 0.000 1.314 65 S CA -0.594 57.628 58.200 0.037 0.000 1.062 65 S CB 0.298 63.521 63.200 0.039 0.000 0.865 65 S HN 0.350 nan 8.310 nan 0.000 0.498 66 L N 4.890 126.133 121.223 0.033 0.000 2.554 66 L HA 0.191 4.531 4.340 -0.000 0.000 0.226 66 L C 2.204 179.088 176.870 0.022 0.000 1.137 66 L CA 1.231 56.089 54.840 0.030 0.000 0.863 66 L CB -0.688 41.381 42.059 0.017 0.000 0.985 66 L HN 0.710 nan 8.230 nan 0.000 0.451 67 S N -2.156 113.552 115.700 0.013 0.000 2.486 67 S HA 0.103 4.573 4.470 -0.000 0.000 0.220 67 S C 0.589 175.189 174.600 -0.001 0.000 1.011 67 S CA -0.054 58.132 58.200 -0.023 0.000 0.921 67 S CB 0.170 63.341 63.200 -0.048 0.000 0.785 67 S HN 0.369 nan 8.310 nan 0.000 0.517 68 C N 0.856 120.182 119.300 0.044 0.000 2.698 68 C HA 0.626 5.086 4.460 -0.000 0.000 0.309 68 C C -0.885 174.177 174.990 0.120 0.000 1.186 68 C CA -1.312 57.741 59.018 0.058 0.000 1.474 68 C CB 0.717 28.463 27.740 0.010 0.000 2.020 68 C HN 0.475 nan 8.230 nan 0.000 0.474 69 F N 3.183 123.129 119.950 -0.007 0.000 2.325 69 F HA 0.403 4.930 4.527 -0.000 0.000 0.369 69 F C 0.477 176.293 175.800 0.026 0.000 1.095 69 F CA -0.370 57.643 58.000 0.021 0.000 1.082 69 F CB 0.407 39.425 39.000 0.030 0.000 1.289 69 F HN 0.507 nan 8.300 nan 0.000 0.462 70 K N 5.557 125.721 120.400 -0.394 0.000 2.451 70 K HA 0.220 4.540 4.320 -0.000 0.000 0.280 70 K C -0.989 175.410 176.600 -0.336 0.000 1.020 70 K CA -0.281 55.820 56.287 -0.310 0.000 1.008 70 K CB 0.668 33.020 32.500 -0.247 0.000 0.917 70 K HN 0.386 nan 8.250 nan 0.000 0.478 71 L N 3.412 124.529 121.223 -0.176 0.000 2.325 71 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 71 L C -0.239 176.378 176.870 -0.422 0.000 1.023 71 L CA -0.313 54.382 54.840 -0.242 0.000 0.811 71 L CB 0.977 43.035 42.059 -0.002 0.000 1.249 71 L HN 0.789 nan 8.230 nan 0.000 0.431 72 H N -0.965 117.533 119.070 -0.955 0.000 3.017 72 H HA 0.489 5.045 4.556 -0.000 0.000 0.346 72 H C -0.888 174.048 175.328 -0.653 0.000 1.286 72 H CA -1.030 54.640 56.048 -0.630 0.000 1.120 72 H CB 0.788 30.274 29.762 -0.459 0.000 1.860 72 H HN 0.532 nan 8.280 nan 0.000 0.542 73 E N 0.908 121.036 120.200 -0.119 0.000 2.384 73 E HA 0.012 4.362 4.350 -0.000 0.000 0.266 73 E C -0.690 175.949 176.600 0.065 0.000 1.012 73 E CA -0.389 55.991 56.400 -0.033 0.000 0.901 73 E CB 0.339 30.054 29.700 0.024 0.000 0.967 73 E HN 0.621 nan 8.360 nan 0.000 0.435 74 N N 2.593 121.369 118.700 0.126 0.000 2.315 74 N HA -0.003 4.737 4.740 -0.000 0.000 0.270 74 N C 0.566 176.177 175.510 0.169 0.000 1.329 74 N CA 1.498 54.675 53.050 0.212 0.000 0.860 74 N CB 0.243 38.842 38.487 0.186 0.000 1.095 74 N HN 0.759 nan 8.380 nan 0.000 0.487 75 G N 1.361 110.287 108.800 0.210 0.000 2.168 75 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 75 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 75 G C -0.101 174.848 174.900 0.081 0.000 0.997 75 G CA 0.341 45.522 45.100 0.134 0.000 0.708 75 G HN 0.500 nan 8.290 nan 0.000 0.520 76 V N -0.516 119.451 119.914 0.087 0.000 2.462 76 V HA 0.233 4.353 4.120 -0.000 0.000 0.257 76 V C -1.020 175.039 176.094 -0.060 0.000 0.944 76 V CA -0.465 61.843 62.300 0.013 0.000 0.903 76 V CB 1.605 33.440 31.823 0.019 0.000 1.128 76 V HN 0.051 nan 8.190 nan 0.000 0.486 77 P HA -0.180 nan 4.420 nan 0.000 0.218 77 P C 1.561 178.663 177.300 -0.331 0.000 1.146 77 P CA 1.185 63.961 63.100 -0.540 0.000 0.813 77 P CB 0.332 31.776 31.700 -0.427 0.000 0.778 78 E N -1.013 119.084 120.200 -0.172 0.000 2.481 78 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 78 E C 0.457 177.006 176.600 -0.085 0.000 1.047 78 E CA 0.484 56.814 56.400 -0.117 0.000 0.867 78 E CB -0.863 28.790 29.700 -0.079 0.000 0.858 78 E HN 0.096 nan 8.360 nan 0.000 0.513 79 N N 2.650 121.306 118.700 -0.073 0.000 3.188 79 N HA -0.014 4.726 4.740 -0.000 0.000 0.279 79 N C -0.563 174.922 175.510 -0.042 0.000 1.213 79 N CA -0.108 52.916 53.050 -0.043 0.000 1.138 79 N CB 0.033 38.508 38.487 -0.021 0.000 1.417 79 N HN 0.050 nan 8.380 nan 0.000 0.526 80 Q N 1.065 120.833 119.800 -0.053 0.000 2.361 80 Q HA 0.036 4.376 4.340 -0.000 0.000 0.276 80 Q C 0.062 176.037 176.000 -0.042 0.000 1.022 80 Q CA 0.124 55.897 55.803 -0.050 0.000 0.898 80 Q CB 1.239 29.946 28.738 -0.052 0.000 1.246 80 Q HN 0.378 nan 8.270 nan 0.000 0.410 81 L N 1.451 122.642 121.223 -0.053 0.000 3.288 81 L HA 0.277 4.617 4.340 -0.000 0.000 0.293 81 L C 0.614 177.473 176.870 -0.018 0.000 1.294 81 L CA 0.801 55.618 54.840 -0.038 0.000 1.006 81 L CB 0.194 42.220 42.059 -0.055 0.000 1.407 81 L HN 0.916 nan 8.230 nan 0.000 0.592 82 G N 0.533 109.328 108.800 -0.010 0.000 2.632 82 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.224 82 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.224 82 G C -1.026 173.845 174.900 -0.048 0.000 1.341 82 G CA -0.146 44.964 45.100 0.016 0.000 0.880 82 G HN 0.578 nan 8.290 nan 0.000 0.566 83 L N -3.125 118.066 121.223 -0.054 0.000 2.540 83 L HA 0.852 5.192 4.340 -0.000 0.000 0.256 83 L C -0.240 176.651 176.870 0.035 0.000 1.001 83 L CA -1.324 53.476 54.840 -0.067 0.000 0.843 83 L CB 1.458 43.355 42.059 -0.270 0.000 1.436 83 L HN 0.802 nan 8.230 nan 0.000 0.410 84 I N 2.122 122.763 120.570 0.119 0.000 2.337 84 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 84 I C 0.130 176.309 176.117 0.104 0.000 1.046 84 I CA -0.067 61.314 61.300 0.135 0.000 1.324 84 I CB 0.675 38.785 38.000 0.184 0.000 1.409 84 I HN 0.615 nan 8.210 nan 0.000 0.494 85 N N 7.193 125.951 118.700 0.096 0.000 3.124 85 N HA 0.164 4.904 4.740 -0.000 0.000 0.284 85 N C 1.077 176.616 175.510 0.048 0.000 1.209 85 N CA 0.037 53.142 53.050 0.093 0.000 1.149 85 N CB 0.347 38.962 38.487 0.213 0.000 1.434 85 N HN 0.606 nan 8.380 nan 0.000 0.529 86 L N 1.179 122.421 121.223 0.031 0.000 2.081 86 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 86 L C 2.108 178.981 176.870 0.005 0.000 1.080 86 L CA 1.322 56.180 54.840 0.030 0.000 0.754 86 L CB -0.306 41.763 42.059 0.017 0.000 0.893 86 L HN 0.462 nan 8.230 nan 0.000 0.433 87 K N -0.190 120.093 120.400 -0.195 0.000 2.442 87 K HA -0.141 4.179 4.320 -0.000 0.000 0.198 87 K C 0.782 177.177 176.600 -0.341 0.000 1.044 87 K CA 1.421 57.500 56.287 -0.346 0.000 0.948 87 K CB -0.294 31.806 32.500 -0.666 0.000 0.762 87 K HN 0.295 nan 8.250 nan 0.000 0.472 88 F N 2.021 122.093 119.950 0.203 0.000 2.805 88 F HA 0.316 4.843 4.527 0.000 0.000 0.317 88 F C 0.300 176.278 175.800 0.296 0.000 1.146 88 F CA -1.537 56.590 58.000 0.212 0.000 1.265 88 F CB 0.275 39.368 39.000 0.155 0.000 0.992 88 F HN -0.069 nan 8.300 nan 0.000 0.511 89 M N 2.126 121.999 119.600 0.455 0.000 2.232 89 M HA 0.549 5.029 4.480 -0.000 0.000 0.321 89 M C -0.342 176.283 176.300 0.541 0.000 1.101 89 M CA 0.039 55.595 55.300 0.427 0.000 1.181 89 M CB 0.923 33.664 32.600 0.235 0.000 1.432 89 M HN 0.244 nan 8.290 nan 0.000 0.457 90 I N -1.283 119.552 120.570 0.441 0.000 2.802 90 I HA 0.679 4.848 4.170 -0.000 0.000 0.298 90 I C -2.812 173.172 176.117 -0.222 0.000 1.176 90 I CA -2.579 58.855 61.300 0.225 0.000 1.025 90 I CB 2.329 40.421 38.000 0.153 0.000 1.243 90 I HN 0.497 nan 8.210 nan 0.000 0.424 91 P HA 0.314 nan 4.420 nan 0.000 0.271 91 P C -0.900 176.084 177.300 -0.527 0.000 1.218 91 P CA 0.123 62.540 63.100 -1.138 0.000 0.780 91 P CB 1.237 31.933 31.700 -1.673 0.000 0.901 92 I N 0.467 120.823 120.570 -0.356 0.000 3.108 92 I HA 0.638 4.808 4.170 -0.000 0.000 0.312 92 I C -0.207 175.877 176.117 -0.055 0.000 1.095 92 I CA -1.461 59.743 61.300 -0.159 0.000 1.000 92 I CB 1.688 39.536 38.000 -0.254 0.000 1.229 92 I HN 0.220 nan 8.210 nan 0.000 0.454 93 I N -0.615 119.818 120.570 -0.228 0.000 2.465 93 I HA 0.582 4.752 4.170 -0.000 0.000 0.291 93 I C 0.447 176.443 176.117 -0.202 0.000 1.014 93 I CA -0.539 60.668 61.300 -0.155 0.000 1.093 93 I CB 1.845 39.760 38.000 -0.141 0.000 1.267 93 I HN 0.732 nan 8.210 nan 0.000 0.431 94 E N 4.335 124.467 120.200 -0.113 0.000 2.136 94 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 94 E C 2.086 178.637 176.600 -0.081 0.000 1.019 94 E CA 2.736 59.084 56.400 -0.086 0.000 0.819 94 E CB 0.015 29.691 29.700 -0.039 0.000 0.739 94 E HN 0.877 nan 8.360 nan 0.000 0.458 95 A N 0.498 123.271 122.820 -0.079 0.000 1.940 95 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 95 A C 1.471 179.019 177.584 -0.060 0.000 1.176 95 A CA 1.533 53.543 52.037 -0.045 0.000 0.631 95 A CB -0.242 18.750 19.000 -0.013 0.000 0.814 95 A HN 0.101 nan 8.150 nan 0.000 0.446 96 E N -0.513 119.587 120.200 -0.167 0.000 2.370 96 E HA 0.334 4.684 4.350 -0.000 0.000 0.194 96 E C -0.905 175.593 176.600 -0.171 0.000 1.057 96 E CA 0.099 56.388 56.400 -0.186 0.000 1.011 96 E CB 0.274 29.706 29.700 -0.446 0.000 1.132 96 E HN 0.216 nan 8.360 nan 0.000 0.450 97 V N 0.741 120.593 119.914 -0.103 0.000 2.808 97 V HA 0.401 4.521 4.120 -0.000 0.000 0.308 97 V C -0.841 175.309 176.094 0.094 0.000 1.099 97 V CA -0.769 61.510 62.300 -0.036 0.000 0.920 97 V CB 2.335 34.077 31.823 -0.134 0.000 1.014 97 V HN 0.208 nan 8.190 nan 0.000 0.425 98 S N 4.224 120.034 115.700 0.183 0.000 2.548 98 S HA 0.725 5.195 4.470 -0.000 0.000 0.276 98 S C -0.937 173.756 174.600 0.155 0.000 1.129 98 S CA -0.801 57.504 58.200 0.175 0.000 0.931 98 S CB 1.418 64.674 63.200 0.093 0.000 1.068 98 S HN 0.542 nan 8.310 nan 0.000 0.480 99 L N 2.594 123.821 121.223 0.006 0.000 2.514 99 L HA 0.145 4.485 4.340 -0.000 0.000 0.280 99 L C 0.460 177.284 176.870 -0.077 0.000 1.223 99 L CA -0.364 54.329 54.840 -0.245 0.000 0.864 99 L CB 0.118 42.025 42.059 -0.252 0.000 1.118 99 L HN 0.575 nan 8.230 nan 0.000 0.494 100 L N 2.346 123.532 121.223 -0.061 0.000 2.483 100 L HA -0.027 4.313 4.340 -0.000 0.000 0.276 100 L C 0.484 177.349 176.870 -0.009 0.000 1.213 100 L CA 0.205 55.048 54.840 0.005 0.000 0.843 100 L CB 0.219 42.292 42.059 0.024 0.000 1.107 100 L HN 0.628 nan 8.230 nan 0.000 0.487 101 D N 2.900 123.305 120.400 0.009 0.000 2.639 101 D HA 0.146 4.786 4.640 -0.000 0.000 0.233 101 D C 1.220 177.530 176.300 0.017 0.000 1.161 101 D CA -0.096 53.912 54.000 0.013 0.000 1.003 101 D CB 0.289 41.102 40.800 0.021 0.000 1.034 101 D HN 0.397 nan 8.370 nan 0.000 0.514 102 L N 1.011 122.242 121.223 0.013 0.000 2.127 102 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 102 L C 2.420 179.334 176.870 0.074 0.000 1.089 102 L CA 1.196 56.050 54.840 0.023 0.000 0.757 102 L CB -0.354 41.718 42.059 0.021 0.000 0.899 102 L HN 0.368 nan 8.230 nan 0.000 0.434 103 G N 0.312 109.151 108.800 0.065 0.000 2.476 103 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 103 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 103 G C 1.300 176.231 174.900 0.053 0.000 1.164 103 G CA 0.918 46.056 45.100 0.062 0.000 0.768 103 G HN 0.360 nan 8.290 nan 0.000 0.560 104 N N -0.109 118.616 118.700 0.042 0.000 2.280 104 N HA 0.184 4.924 4.740 -0.000 0.000 0.192 104 N C 0.679 176.212 175.510 0.038 0.000 1.109 104 N CA -0.093 52.979 53.050 0.037 0.000 0.855 104 N CB 0.177 38.682 38.487 0.030 0.000 0.974 104 N HN 0.301 nan 8.380 nan 0.000 0.482 105 M N 1.825 121.450 119.600 0.042 0.000 2.238 105 M HA 0.138 4.618 4.480 -0.000 0.000 0.350 105 M C -2.103 174.226 176.300 0.049 0.000 1.321 105 M CA -1.051 54.274 55.300 0.042 0.000 1.097 105 M CB 0.385 33.004 32.600 0.032 0.000 1.713 105 M HN -0.245 nan 8.290 nan 0.000 0.455 106 P HA 0.037 nan 4.420 nan 0.000 0.271 106 P C -0.648 176.683 177.300 0.052 0.000 1.216 106 P CA -0.327 62.800 63.100 0.044 0.000 0.776 106 P CB 0.337 32.059 31.700 0.037 0.000 0.881 107 N N 2.396 121.126 118.700 0.051 0.000 2.423 107 N HA 0.030 4.770 4.740 -0.000 0.000 0.275 107 N C -0.567 174.975 175.510 0.052 0.000 1.283 107 N CA 0.488 53.572 53.050 0.056 0.000 0.932 107 N CB -0.293 38.223 38.487 0.048 0.000 1.185 107 N HN 0.398 nan 8.380 nan 0.000 0.483 108 T N 1.246 115.837 114.554 0.061 0.000 2.930 108 T HA 0.469 4.819 4.350 -0.000 0.000 0.290 108 T C -1.917 172.824 174.700 0.068 0.000 1.052 108 T CA -1.754 60.387 62.100 0.067 0.000 1.017 108 T CB 1.935 70.857 68.868 0.090 0.000 1.137 108 T HN 0.051 nan 8.240 nan 0.000 0.511 109 P HA -0.121 nan 4.420 nan 0.000 0.216 109 P C 1.106 178.448 177.300 0.071 0.000 1.150 109 P CA 1.017 64.153 63.100 0.059 0.000 0.843 109 P CB -0.170 31.564 31.700 0.057 0.000 0.787 110 Y N 1.106 121.385 120.300 -0.034 0.000 2.128 110 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 110 Y C 2.501 178.345 175.900 -0.092 0.000 1.154 110 Y CA 1.879 59.939 58.100 -0.067 0.000 1.149 110 Y CB -0.294 38.120 38.460 -0.076 0.000 0.976 110 Y HN -0.208 nan 8.280 nan 0.000 0.505 111 K N 0.237 120.563 120.400 -0.123 0.000 2.097 111 K HA -0.218 4.101 4.320 -0.000 0.000 0.206 111 K C 2.292 178.800 176.600 -0.153 0.000 1.049 111 K CA 1.433 57.580 56.287 -0.233 0.000 0.933 111 K CB -0.168 32.302 32.500 -0.050 0.000 0.717 111 K HN 0.302 nan 8.250 nan 0.000 0.442 112 R N 0.207 120.697 120.500 -0.018 0.000 2.096 112 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 112 R C 2.436 178.736 176.300 0.001 0.000 1.127 112 R CA 1.865 58.000 56.100 0.059 0.000 0.968 112 R CB -0.201 30.131 30.300 0.052 0.000 0.861 112 R HN 0.350 nan 8.270 nan 0.000 0.440 113 M N 0.540 120.083 119.600 -0.095 0.000 2.175 113 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 113 M C 1.874 178.062 176.300 -0.187 0.000 1.063 113 M CA 1.552 56.785 55.300 -0.111 0.000 1.119 113 M CB 0.010 32.539 32.600 -0.118 0.000 1.377 113 M HN 0.172 nan 8.290 nan 0.000 0.415 114 L N -0.415 120.554 121.223 -0.424 0.000 2.043 114 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 114 L C 2.306 179.071 176.870 -0.175 0.000 1.075 114 L CA 1.581 56.088 54.840 -0.555 0.000 0.752 114 L CB -0.770 40.724 42.059 -0.942 0.000 0.891 114 L HN 0.328 nan 8.230 nan 0.000 0.432 115 Y N -0.156 120.126 120.300 -0.029 0.000 2.314 115 Y HA -0.159 4.391 4.550 -0.000 0.000 0.293 115 Y C 2.563 178.504 175.900 0.068 0.000 1.129 115 Y CA 0.797 58.930 58.100 0.055 0.000 1.201 115 Y CB -0.222 38.251 38.460 0.021 0.000 0.999 115 Y HN 0.012 nan 8.280 nan 0.000 0.541 116 K N 0.377 120.886 120.400 0.181 0.000 2.097 116 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 116 K C 1.921 178.616 176.600 0.157 0.000 1.049 116 K CA 1.300 57.668 56.287 0.134 0.000 0.933 116 K CB -0.447 32.096 32.500 0.071 0.000 0.717 116 K HN 0.504 nan 8.250 nan 0.000 0.442 117 Q N 0.596 120.491 119.800 0.157 0.000 2.050 117 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 117 Q C 2.232 178.397 176.000 0.274 0.000 0.980 117 Q CA 0.855 56.795 55.803 0.228 0.000 0.840 117 Q CB -0.140 28.748 28.738 0.251 0.000 0.898 117 Q HN 0.221 nan 8.270 nan 0.000 0.424 118 L N 0.814 122.217 121.223 0.300 0.000 2.043 118 L HA -0.317 4.023 4.340 -0.000 0.000 0.212 118 L C 2.604 179.546 176.870 0.119 0.000 1.075 118 L CA 1.818 56.759 54.840 0.167 0.000 0.752 118 L CB -0.331 41.870 42.059 0.237 0.000 0.891 118 L HN 0.430 nan 8.230 nan 0.000 0.432 119 Q N -0.778 119.123 119.800 0.168 0.000 2.046 119 Q HA -0.287 4.053 4.340 -0.000 0.000 0.200 119 Q C 2.246 178.316 176.000 0.118 0.000 0.975 119 Q CA 2.040 57.916 55.803 0.122 0.000 0.836 119 Q CB -0.359 28.457 28.738 0.130 0.000 0.896 119 Q HN 0.495 nan 8.270 nan 0.000 0.428 120 F N 0.741 120.706 119.950 0.023 0.000 2.126 120 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 120 F C 1.822 177.635 175.800 0.021 0.000 1.096 120 F CA 1.398 59.398 58.000 0.000 0.000 1.255 120 F CB -0.007 38.971 39.000 -0.037 0.000 0.997 120 F HN 0.089 nan 8.300 nan 0.000 0.479 121 I N 0.056 120.659 120.570 0.054 0.000 2.142 121 I HA -0.321 3.849 4.170 -0.000 0.000 0.240 121 I C 2.671 178.680 176.117 -0.179 0.000 1.078 121 I CA 1.574 62.823 61.300 -0.085 0.000 1.343 121 I CB -0.591 37.388 38.000 -0.034 0.000 1.046 121 I HN 0.086 nan 8.210 nan 0.000 0.405 122 R N 1.151 121.583 120.500 -0.114 0.000 2.091 122 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 122 R C 2.324 178.541 176.300 -0.138 0.000 1.136 122 R CA 1.818 57.852 56.100 -0.111 0.000 0.959 122 R CB -0.275 29.989 30.300 -0.060 0.000 0.856 122 R HN 0.389 nan 8.270 nan 0.000 0.437 123 A N 0.669 123.395 122.820 -0.158 0.000 1.969 123 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 123 A C 1.180 178.625 177.584 -0.230 0.000 1.169 123 A CA 1.308 53.243 52.037 -0.170 0.000 0.635 123 A CB -0.125 18.781 19.000 -0.156 0.000 0.810 123 A HN 0.401 nan 8.150 nan 0.000 0.445 124 N N 0.080 118.570 118.700 -0.349 0.000 2.380 124 N HA 0.038 4.778 4.740 -0.000 0.000 0.255 124 N C 0.949 176.249 175.510 -0.351 0.000 1.158 124 N CA 0.749 53.597 53.050 -0.338 0.000 0.878 124 N CB 0.549 38.797 38.487 -0.399 0.000 1.138 124 N HN 0.566 nan 8.380 nan 0.000 0.509 125 S N -0.873 114.669 115.700 -0.263 0.000 2.561 125 S HA 0.010 4.480 4.470 -0.000 0.000 0.225 125 S C 1.011 175.486 174.600 -0.209 0.000 0.977 125 S CA 0.596 58.650 58.200 -0.245 0.000 0.926 125 S CB 0.280 63.376 63.200 -0.173 0.000 0.769 125 S HN 0.004 nan 8.310 nan 0.000 0.533 126 D N 1.860 122.153 120.400 -0.178 0.000 2.197 126 D HA 0.091 4.731 4.640 -0.000 0.000 0.212 126 D C 1.821 178.030 176.300 -0.150 0.000 0.963 126 D CA 0.858 54.776 54.000 -0.137 0.000 0.864 126 D CB -0.312 40.431 40.800 -0.096 0.000 1.009 126 D HN 0.407 nan 8.370 nan 0.000 0.479 127 K N 0.545 120.845 120.400 -0.166 0.000 2.074 127 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 127 K C 2.063 178.515 176.600 -0.247 0.000 1.048 127 K CA 0.993 57.192 56.287 -0.147 0.000 0.926 127 K CB -0.140 32.312 32.500 -0.081 0.000 0.713 127 K HN 0.090 nan 8.250 nan 0.000 0.444 128 I N 0.203 120.503 120.570 -0.451 0.000 2.315 128 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 128 I C 2.272 178.236 176.117 -0.255 0.000 1.117 128 I CA 1.021 62.025 61.300 -0.494 0.000 1.404 128 I CB -0.208 37.413 38.000 -0.632 0.000 1.071 128 I HN 0.247 nan 8.210 nan 0.000 0.419 129 A N -0.594 122.104 122.820 -0.202 0.000 2.014 129 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 129 A C 2.439 179.952 177.584 -0.119 0.000 1.163 129 A CA 1.747 53.700 52.037 -0.141 0.000 0.652 129 A CB -0.472 18.458 19.000 -0.116 0.000 0.808 129 A HN 0.375 nan 8.150 nan 0.000 0.449 130 S N -0.551 115.082 115.700 -0.111 0.000 2.395 130 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 130 S C 1.986 176.546 174.600 -0.067 0.000 1.027 130 S CA 1.348 59.501 58.200 -0.079 0.000 0.965 130 S CB -0.266 62.897 63.200 -0.061 0.000 0.812 130 S HN 0.565 nan 8.310 nan 0.000 0.482 131 K N 0.782 121.142 120.400 -0.066 0.000 2.057 131 K HA -0.008 4.312 4.320 -0.000 0.000 0.207 131 K C 2.431 178.992 176.600 -0.065 0.000 1.049 131 K CA 1.488 57.754 56.287 -0.036 0.000 0.931 131 K CB -0.326 32.177 32.500 0.004 0.000 0.714 131 K HN 0.293 nan 8.250 nan 0.000 0.440 132 S N 1.291 116.928 115.700 -0.104 0.000 2.359 132 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 132 S C 1.679 176.165 174.600 -0.190 0.000 1.035 132 S CA 1.858 59.962 58.200 -0.160 0.000 1.018 132 S CB -0.339 62.752 63.200 -0.183 0.000 0.876 132 S HN 0.388 nan 8.310 nan 0.000 0.448 133 D N 0.606 120.918 120.400 -0.147 0.000 2.117 133 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 133 D C 1.906 178.147 176.300 -0.099 0.000 0.987 133 D CA 1.651 55.572 54.000 -0.132 0.000 0.829 133 D CB -0.325 40.420 40.800 -0.091 0.000 0.961 133 D HN 0.279 nan 8.370 nan 0.000 0.460 134 T N 0.199 114.712 114.554 -0.069 0.000 2.777 134 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 134 T C 1.808 176.492 174.700 -0.027 0.000 1.040 134 T CA 1.025 63.102 62.100 -0.039 0.000 1.141 134 T CB -0.436 68.418 68.868 -0.023 0.000 0.868 134 T HN 0.128 nan 8.240 nan 0.000 0.444 135 L N 1.713 122.916 121.223 -0.033 0.000 1.990 135 L HA -0.083 4.257 4.340 -0.000 0.000 0.213 135 L C 2.520 179.415 176.870 0.042 0.000 1.072 135 L CA 1.933 56.776 54.840 0.005 0.000 0.755 135 L CB -0.545 41.516 42.059 0.004 0.000 0.889 135 L HN 0.087 nan 8.230 nan 0.000 0.432 136 R N -0.712 119.742 120.500 -0.077 0.000 2.091 136 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 136 R C 2.059 178.375 176.300 0.027 0.000 1.136 136 R CA 1.768 57.811 56.100 -0.094 0.000 0.959 136 R CB -0.316 29.739 30.300 -0.408 0.000 0.856 136 R HN 0.503 nan 8.270 nan 0.000 0.437 137 N N 0.791 119.486 118.700 -0.009 0.000 2.084 137 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 137 N C 1.880 177.411 175.510 0.034 0.000 1.030 137 N CA 1.327 54.384 53.050 0.013 0.000 0.849 137 N CB -0.282 38.203 38.487 -0.004 0.000 1.012 137 N HN 0.266 nan 8.380 nan 0.000 0.423 138 L N 0.439 121.682 121.223 0.032 0.000 2.046 138 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 138 L C 2.229 179.125 176.870 0.043 0.000 1.077 138 L CA 0.873 55.731 54.840 0.031 0.000 0.747 138 L CB -0.552 41.521 42.059 0.023 0.000 0.896 138 L HN -0.011 nan 8.230 nan 0.000 0.432 139 V N 0.176 120.137 119.914 0.078 0.000 2.407 139 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 139 V C 2.399 178.534 176.094 0.067 0.000 1.055 139 V CA 1.442 63.784 62.300 0.070 0.000 1.049 139 V CB -0.297 31.601 31.823 0.124 0.000 0.662 139 V HN 0.366 nan 8.190 nan 0.000 0.455 140 L N -0.550 120.732 121.223 0.099 0.000 2.201 140 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 140 L C 2.388 179.286 176.870 0.047 0.000 1.105 140 L CA 1.345 56.232 54.840 0.079 0.000 0.775 140 L CB -0.451 41.660 42.059 0.085 0.000 0.913 140 L HN 0.421 nan 8.230 nan 0.000 0.440 141 Q N -0.599 119.223 119.800 0.037 0.000 2.425 141 Q HA 0.077 4.417 4.340 -0.000 0.000 0.204 141 Q C 1.511 177.522 176.000 0.017 0.000 0.933 141 Q CA 0.563 56.380 55.803 0.024 0.000 0.939 141 Q CB 0.481 29.231 28.738 0.020 0.000 1.044 141 Q HN 0.582 nan 8.270 nan 0.000 0.513 142 G N 1.301 110.110 108.800 0.015 0.000 2.199 142 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 142 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 142 G C 0.847 175.748 174.900 0.001 0.000 0.982 142 G CA 0.451 45.554 45.100 0.005 0.000 0.632 142 G HN 0.290 nan 8.290 nan 0.000 0.529 143 K N -0.796 119.607 120.400 0.005 0.000 2.439 143 K HA 0.280 4.600 4.320 -0.000 0.000 0.197 143 K C 1.039 177.637 176.600 -0.002 0.000 1.041 143 K CA 0.808 57.096 56.287 0.003 0.000 0.970 143 K CB 0.200 32.704 32.500 0.006 0.000 0.773 143 K HN 0.527 nan 8.250 nan 0.000 0.479 144 M N 1.041 120.638 119.600 -0.006 0.000 2.446 144 M HA 0.125 4.605 4.480 -0.000 0.000 0.294 144 M C -1.654 174.627 176.300 -0.033 0.000 1.158 144 M CA -0.717 54.573 55.300 -0.016 0.000 0.899 144 M CB 2.077 34.671 32.600 -0.010 0.000 1.687 144 M HN -0.165 nan 8.290 nan 0.000 0.455 145 Q N 1.905 121.683 119.800 -0.037 0.000 2.552 145 Q HA 0.729 5.069 4.340 -0.000 0.000 0.289 145 Q C 0.386 176.357 176.000 -0.048 0.000 1.097 145 Q CA -0.150 55.626 55.803 -0.045 0.000 0.812 145 Q CB 1.462 30.181 28.738 -0.031 0.000 1.460 145 Q HN 1.067 nan 8.270 nan 0.000 0.452 146 G N 0.235 109.014 108.800 -0.034 0.000 2.195 146 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 146 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 146 G C 0.332 175.255 174.900 0.039 0.000 0.984 146 G CA 0.509 45.610 45.100 0.002 0.000 0.633 146 G HN 0.982 nan 8.290 nan 0.000 0.525 147 T N -1.965 112.554 114.554 -0.058 0.000 2.884 147 T HA 0.606 4.956 4.350 -0.000 0.000 0.277 147 T C 0.945 175.587 174.700 -0.098 0.000 0.976 147 T CA -0.103 61.922 62.100 -0.125 0.000 0.956 147 T CB 1.482 70.166 68.868 -0.306 0.000 1.113 147 T HN 0.623 nan 8.240 nan 0.000 0.554 148 C N 2.137 121.345 119.300 -0.153 0.000 2.676 148 C HA 0.287 4.747 4.460 -0.000 0.000 0.416 148 C C 1.198 175.869 174.990 -0.532 0.000 1.299 148 C CA -0.289 58.619 59.018 -0.183 0.000 2.048 148 C CB -0.809 26.949 27.740 0.030 0.000 2.713 148 C HN 0.936 nan 8.230 nan 0.000 0.624 149 N N 1.726 120.281 118.700 -0.241 0.000 2.605 149 N HA 0.119 4.859 4.740 -0.000 0.000 0.258 149 N C 0.495 175.956 175.510 -0.083 0.000 1.156 149 N CA -0.168 52.764 53.050 -0.196 0.000 1.008 149 N CB -0.176 38.271 38.487 -0.066 0.000 1.354 149 N HN 0.471 nan 8.380 nan 0.000 0.509 150 F N 0.944 120.919 119.950 0.041 0.000 2.134 150 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 150 F C 2.580 178.390 175.800 0.017 0.000 1.097 150 F CA 0.601 58.632 58.000 0.052 0.000 1.264 150 F CB -0.977 38.046 39.000 0.038 0.000 1.001 150 F HN 0.416 nan 8.300 nan 0.000 0.479 151 S N 0.183 115.993 115.700 0.184 0.000 2.370 151 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 151 S C 2.220 176.851 174.600 0.052 0.000 1.033 151 S CA 0.971 59.234 58.200 0.104 0.000 1.011 151 S CB -0.480 62.763 63.200 0.072 0.000 0.852 151 S HN 0.345 nan 8.310 nan 0.000 0.457 152 L N 0.837 122.077 121.223 0.028 0.000 1.988 152 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 152 L C 2.278 179.111 176.870 -0.061 0.000 1.071 152 L CA 1.506 56.334 54.840 -0.020 0.000 0.744 152 L CB -0.501 41.551 42.059 -0.011 0.000 0.893 152 L HN 0.383 nan 8.230 nan 0.000 0.433 153 L N -0.280 120.929 121.223 -0.023 0.000 2.043 153 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 153 L C 2.386 179.246 176.870 -0.018 0.000 1.075 153 L CA 1.557 56.371 54.840 -0.043 0.000 0.752 153 L CB -0.579 41.485 42.059 0.007 0.000 0.891 153 L HN 0.355 nan 8.230 nan 0.000 0.432 154 E N -0.545 119.622 120.200 -0.055 0.000 2.338 154 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 154 E C 1.997 178.656 176.600 0.097 0.000 1.007 154 E CA 0.675 57.001 56.400 -0.123 0.000 0.849 154 E CB 0.099 29.630 29.700 -0.282 0.000 0.774 154 E HN 0.474 nan 8.360 nan 0.000 0.506 155 E N 0.368 120.589 120.200 0.034 0.000 2.190 155 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 155 E C 1.342 177.917 176.600 -0.042 0.000 0.978 155 E CA 0.634 57.039 56.400 0.008 0.000 0.839 155 E CB 0.384 30.067 29.700 -0.027 0.000 0.787 155 E HN -0.028 nan 8.360 nan 0.000 0.473 156 K N -0.271 120.058 120.400 -0.118 0.000 2.370 156 K HA -0.009 4.311 4.320 -0.000 0.000 0.194 156 K C 1.801 178.424 176.600 0.040 0.000 1.070 156 K CA 0.231 56.387 56.287 -0.217 0.000 0.998 156 K CB -0.254 31.705 32.500 -0.903 0.000 0.911 156 K HN 0.309 nan 8.250 nan 0.000 0.533 157 Y N 1.237 121.528 120.300 -0.015 0.000 2.569 157 Y HA 0.010 4.560 4.550 -0.000 0.000 0.293 157 Y C 1.726 177.756 175.900 0.216 0.000 1.144 157 Y CA 0.720 58.915 58.100 0.157 0.000 1.321 157 Y CB -0.268 38.232 38.460 0.066 0.000 0.982 157 Y HN -0.125 nan 8.280 nan 0.000 0.558 158 R N 0.560 120.780 120.500 -0.467 0.000 2.140 158 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 158 R C -0.055 176.195 176.300 -0.084 0.000 1.059 158 R CA 0.415 56.274 56.100 -0.402 0.000 1.000 158 R CB -0.081 29.930 30.300 -0.481 0.000 0.910 158 R HN 0.338 nan 8.270 nan 0.000 0.455 159 D N 0.659 121.059 120.400 0.001 0.000 2.400 159 D HA 0.117 4.757 4.640 -0.000 0.000 0.238 159 D C -0.148 176.186 176.300 0.058 0.000 1.157 159 D CA 0.745 54.781 54.000 0.060 0.000 0.889 159 D CB 0.527 41.411 40.800 0.141 0.000 1.199 159 D HN -0.045 nan 8.370 nan 0.000 0.436 160 F N -1.039 118.737 119.950 -0.290 0.000 2.440 160 F HA 0.096 4.623 4.527 -0.000 0.000 0.302 160 F C 0.064 175.726 175.800 -0.231 0.000 0.959 160 F CA -0.406 57.284 58.000 -0.517 0.000 0.827 160 F CB -0.520 38.120 39.000 -0.601 0.000 2.599 160 F HN 0.466 nan 8.300 nan 0.000 0.457 161 G N 5.221 113.405 108.800 -1.027 0.000 2.280 161 G HA2 0.249 4.209 3.960 -0.000 0.000 0.273 161 G HA3 0.249 4.209 3.960 -0.000 0.000 0.273 161 G C -0.280 174.472 174.900 -0.245 0.000 0.778 161 G CA 0.234 45.022 45.100 -0.521 0.000 1.067 161 G HN 0.619 nan 8.290 nan 0.000 0.325 162 K N 0.000 120.318 120.400 -0.137 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 162 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543