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 3ota_1_T DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.592 177.584 0.014 0.000 1.274 0 A CA 0.000 52.045 52.037 0.014 0.000 0.836 0 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 V N 3.510 123.436 119.914 0.021 0.000 2.725 3 V HA 0.339 4.459 4.120 -0.000 0.000 0.247 3 V C 0.969 177.071 176.094 0.013 0.000 1.058 3 V CA 1.377 63.686 62.300 0.015 0.000 1.080 3 V CB 0.328 32.161 31.823 0.016 0.000 0.713 3 V HN 0.884 nan 8.190 nan 0.000 0.465 4 G N -0.449 108.361 108.800 0.017 0.000 2.632 4 G HA2 0.564 4.524 3.960 -0.000 0.000 0.292 4 G HA3 0.564 4.524 3.960 -0.000 0.000 0.292 4 G C -2.351 172.556 174.900 0.012 0.000 1.465 4 G CA -0.446 44.661 45.100 0.011 0.000 0.824 4 G HN 0.038 nan 8.290 nan 0.000 0.509 5 L N 0.577 121.801 121.223 0.002 0.000 2.408 5 L HA 0.951 5.291 4.340 -0.000 0.000 0.268 5 L C -0.001 176.860 176.870 -0.014 0.000 0.986 5 L CA -0.192 54.647 54.840 -0.002 0.000 0.820 5 L CB 2.181 44.238 42.059 -0.003 0.000 1.303 5 L HN 1.128 nan 8.230 nan 0.000 0.411 6 G N 1.287 110.074 108.800 -0.021 0.000 2.682 6 G HA2 0.622 4.582 3.960 -0.000 0.000 0.300 6 G HA3 0.622 4.582 3.960 -0.000 0.000 0.300 6 G C -1.562 173.316 174.900 -0.036 0.000 1.391 6 G CA -0.403 44.674 45.100 -0.039 0.000 0.990 6 G HN 0.672 nan 8.290 nan 0.000 0.501 7 T N -0.291 114.243 114.554 -0.033 0.000 2.900 7 T HA 0.649 4.999 4.350 -0.000 0.000 0.303 7 T C -2.044 172.646 174.700 -0.017 0.000 1.142 7 T CA -0.452 61.635 62.100 -0.022 0.000 1.007 7 T CB 2.298 71.159 68.868 -0.012 0.000 1.156 7 T HN 0.666 nan 8.240 nan 0.000 0.490 8 D N 1.508 121.908 120.400 0.000 0.000 2.803 8 D HA 0.533 5.173 4.640 -0.000 0.000 0.218 8 D C -1.564 174.772 176.300 0.061 0.000 1.245 8 D CA -0.476 53.541 54.000 0.028 0.000 0.821 8 D CB 1.561 42.370 40.800 0.017 0.000 1.626 8 D HN 0.584 nan 8.370 nan 0.000 0.487 9 I N 2.040 122.663 120.570 0.089 0.000 2.509 9 I HA 0.848 5.018 4.170 -0.000 0.000 0.293 9 I C -1.513 174.720 176.117 0.193 0.000 1.020 9 I CA -0.594 60.777 61.300 0.118 0.000 1.088 9 I CB 1.472 39.505 38.000 0.055 0.000 1.267 9 I HN 0.530 nan 8.210 nan 0.000 0.430 10 A N 5.970 128.934 122.820 0.240 0.000 2.371 10 A HA 0.452 4.772 4.320 -0.000 0.000 0.311 10 A C -0.894 176.834 177.584 0.241 0.000 1.068 10 A CA -0.596 51.585 52.037 0.240 0.000 0.744 10 A CB 1.292 20.445 19.000 0.254 0.000 1.239 10 A HN 0.776 nan 8.150 nan 0.000 0.435 11 E N 2.677 122.980 120.200 0.170 0.000 2.180 11 E HA 0.281 4.631 4.350 -0.000 0.000 0.283 11 E C 0.356 176.928 176.600 -0.047 0.000 1.061 11 E CA -0.329 56.087 56.400 0.027 0.000 0.861 11 E CB 0.345 30.068 29.700 0.039 0.000 1.056 11 E HN 0.625 nan 8.360 nan 0.000 0.407 12 I N 3.992 124.509 120.570 -0.089 0.000 2.208 12 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 12 I C 2.324 178.422 176.117 -0.032 0.000 1.097 12 I CA 1.191 62.468 61.300 -0.038 0.000 1.363 12 I CB -0.222 37.752 38.000 -0.042 0.000 1.051 12 I HN 0.695 nan 8.210 nan 0.000 0.413 13 E N 1.219 121.388 120.200 -0.051 0.000 2.118 13 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 13 E C 2.366 178.944 176.600 -0.038 0.000 0.992 13 E CA 1.084 57.466 56.400 -0.030 0.000 0.804 13 E CB 0.077 29.760 29.700 -0.028 0.000 0.741 13 E HN 0.364 nan 8.360 nan 0.000 0.458 14 R N 0.002 120.469 120.500 -0.055 0.000 2.092 14 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 14 R C 2.415 178.654 176.300 -0.101 0.000 1.119 14 R CA 1.173 57.225 56.100 -0.080 0.000 0.970 14 R CB -0.214 30.036 30.300 -0.084 0.000 0.864 14 R HN 0.178 nan 8.270 nan 0.000 0.440 15 V N 1.242 121.121 119.914 -0.059 0.000 2.358 15 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 15 V C 2.019 178.165 176.094 0.086 0.000 1.047 15 V CA 1.734 64.052 62.300 0.030 0.000 1.035 15 V CB -0.414 31.448 31.823 0.064 0.000 0.658 15 V HN 0.338 nan 8.190 nan 0.000 0.452 16 E N 0.064 120.294 120.200 0.051 0.000 2.077 16 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 16 E C 2.308 178.924 176.600 0.028 0.000 0.989 16 E CA 1.293 57.727 56.400 0.058 0.000 0.800 16 E CB -0.168 29.553 29.700 0.034 0.000 0.746 16 E HN 0.556 nan 8.360 nan 0.000 0.452 17 K N 0.414 120.804 120.400 -0.016 0.000 2.063 17 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 17 K C 2.183 178.739 176.600 -0.073 0.000 1.048 17 K CA 1.138 57.400 56.287 -0.041 0.000 0.928 17 K CB -0.144 32.321 32.500 -0.058 0.000 0.713 17 K HN 0.062 nan 8.250 nan 0.000 0.442 18 A N 1.314 124.047 122.820 -0.145 0.000 1.902 18 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 18 A C 2.107 179.642 177.584 -0.082 0.000 1.181 18 A CA 1.206 53.063 52.037 -0.299 0.000 0.623 18 A CB -0.580 17.918 19.000 -0.837 0.000 0.818 18 A HN 0.153 nan 8.150 nan 0.000 0.443 19 L N -0.800 120.496 121.223 0.121 0.000 2.046 19 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 19 L C 3.058 179.997 176.870 0.114 0.000 1.077 19 L CA 1.006 55.978 54.840 0.219 0.000 0.747 19 L CB -0.528 41.689 42.059 0.264 0.000 0.896 19 L HN 0.430 nan 8.230 nan 0.000 0.432 20 A N -0.039 122.818 122.820 0.060 0.000 2.019 20 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 20 A C 2.390 179.987 177.584 0.022 0.000 1.164 20 A CA 1.436 53.494 52.037 0.035 0.000 0.644 20 A CB -0.343 18.667 19.000 0.015 0.000 0.805 20 A HN 0.366 nan 8.150 nan 0.000 0.449 21 R N -1.503 119.000 120.500 0.004 0.000 2.105 21 R HA 0.130 4.470 4.340 -0.000 0.000 0.214 21 R C 1.503 177.810 176.300 0.011 0.000 1.091 21 R CA 1.341 57.437 56.100 -0.007 0.000 1.007 21 R CB -0.061 30.215 30.300 -0.041 0.000 0.912 21 R HN 0.415 nan 8.270 nan 0.000 0.450 22 S N -0.667 115.050 115.700 0.027 0.000 2.578 22 S HA 0.213 4.683 4.470 -0.000 0.000 0.228 22 S C 0.881 175.557 174.600 0.127 0.000 1.022 22 S CA 0.238 58.476 58.200 0.063 0.000 0.967 22 S CB 1.252 64.479 63.200 0.046 0.000 0.914 22 S HN 0.600 nan 8.310 nan 0.000 0.515 23 G N 3.115 112.008 108.800 0.154 0.000 2.698 23 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.337 23 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.337 23 G C 0.725 175.747 174.900 0.204 0.000 1.286 23 G CA 1.015 46.225 45.100 0.184 0.000 1.000 23 G HN 0.395 nan 8.290 nan 0.000 0.547 24 E N 1.204 121.506 120.200 0.170 0.000 2.153 24 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 24 E C 2.469 179.134 176.600 0.109 0.000 0.988 24 E CA 1.225 57.718 56.400 0.156 0.000 0.811 24 E CB -0.448 29.345 29.700 0.155 0.000 0.746 24 E HN 0.506 nan 8.360 nan 0.000 0.466 25 N N 0.420 119.192 118.700 0.120 0.000 2.149 25 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 25 N C 1.650 177.253 175.510 0.156 0.000 1.019 25 N CA 0.751 53.871 53.050 0.117 0.000 0.857 25 N CB -0.426 38.124 38.487 0.106 0.000 0.997 25 N HN 0.158 nan 8.380 nan 0.000 0.426 26 F N 1.666 121.617 119.950 0.001 0.000 2.098 26 F HA 0.108 4.635 4.527 -0.000 0.000 0.294 26 F C 2.242 177.994 175.800 -0.079 0.000 1.107 26 F CA 1.047 59.028 58.000 -0.031 0.000 1.234 26 F CB -0.872 38.108 39.000 -0.033 0.000 1.002 26 F HN 0.004 nan 8.300 nan 0.000 0.472 27 A N 0.960 123.606 122.820 -0.291 0.000 1.917 27 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 27 A C 2.394 179.737 177.584 -0.403 0.000 1.182 27 A CA 1.907 53.593 52.037 -0.584 0.000 0.633 27 A CB -0.835 17.793 19.000 -0.620 0.000 0.819 27 A HN 0.471 nan 8.150 nan 0.000 0.448 28 R N -0.933 119.471 120.500 -0.160 0.000 2.152 28 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 28 R C 2.396 178.741 176.300 0.075 0.000 1.117 28 R CA 1.316 57.398 56.100 -0.030 0.000 0.981 28 R CB -0.239 30.089 30.300 0.047 0.000 0.870 28 R HN 0.529 nan 8.270 nan 0.000 0.451 29 R N 0.085 120.575 120.500 -0.017 0.000 2.075 29 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 29 R C 2.026 178.265 176.300 -0.102 0.000 1.126 29 R CA 1.060 57.142 56.100 -0.031 0.000 0.963 29 R CB -0.068 30.243 30.300 0.018 0.000 0.858 29 R HN 0.134 nan 8.270 nan 0.000 0.435 30 I N 0.534 120.942 120.570 -0.269 0.000 2.585 30 I HA 0.019 4.189 4.170 -0.000 0.000 0.254 30 I C 1.049 177.131 176.117 -0.057 0.000 1.129 30 I CA 0.802 61.854 61.300 -0.414 0.000 1.455 30 I CB -0.576 37.052 38.000 -0.621 0.000 1.111 30 I HN 0.029 nan 8.210 nan 0.000 0.433 31 L N 0.876 122.065 121.223 -0.056 0.000 2.344 31 L HA 0.318 4.658 4.340 -0.000 0.000 0.272 31 L C 0.814 177.653 176.870 -0.050 0.000 1.035 31 L CA -0.549 54.270 54.840 -0.036 0.000 0.807 31 L CB 1.546 43.492 42.059 -0.188 0.000 1.237 31 L HN 0.141 nan 8.230 nan 0.000 0.442 32 T N -3.455 111.033 114.554 -0.110 0.000 2.754 32 T HA 0.092 4.442 4.350 -0.000 0.000 0.286 32 T C 0.666 175.256 174.700 -0.185 0.000 0.997 32 T CA -0.645 61.286 62.100 -0.281 0.000 0.982 32 T CB 0.950 69.717 68.868 -0.168 0.000 1.027 32 T HN 0.510 nan 8.240 nan 0.000 0.529 33 D N 0.499 120.794 120.400 -0.175 0.000 2.144 33 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 33 D C 2.431 178.699 176.300 -0.054 0.000 0.984 33 D CA 1.400 55.344 54.000 -0.094 0.000 0.834 33 D CB -0.437 40.323 40.800 -0.067 0.000 0.955 33 D HN 0.625 nan 8.370 nan 0.000 0.465 34 S N 0.915 116.589 115.700 -0.043 0.000 2.368 34 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 34 S C 1.817 176.426 174.600 0.014 0.000 1.029 34 S CA 0.750 58.946 58.200 -0.007 0.000 0.988 34 S CB -0.255 62.945 63.200 0.000 0.000 0.838 34 S HN 0.370 nan 8.310 nan 0.000 0.462 35 E N 1.204 121.413 120.200 0.015 0.000 2.150 35 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 35 E C 1.914 178.534 176.600 0.032 0.000 0.985 35 E CA 0.598 57.045 56.400 0.079 0.000 0.814 35 E CB -0.335 29.420 29.700 0.092 0.000 0.752 35 E HN 0.413 nan 8.360 nan 0.000 0.466 36 L N 0.946 122.119 121.223 -0.083 0.000 2.131 36 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 36 L C 2.606 179.317 176.870 -0.265 0.000 1.092 36 L CA 1.088 55.783 54.840 -0.243 0.000 0.759 36 L CB -0.261 41.636 42.059 -0.270 0.000 0.903 36 L HN 0.202 nan 8.230 nan 0.000 0.435 37 E N 0.090 120.244 120.200 -0.077 0.000 2.058 37 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 37 E C 2.118 178.701 176.600 -0.028 0.000 0.997 37 E CA 1.569 57.968 56.400 -0.002 0.000 0.801 37 E CB 0.035 29.752 29.700 0.029 0.000 0.746 37 E HN 0.543 nan 8.360 nan 0.000 0.450 38 Q N -0.589 119.203 119.800 -0.013 0.000 2.119 38 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 38 Q C 2.010 177.793 176.000 -0.362 0.000 0.972 38 Q CA 1.378 57.165 55.803 -0.027 0.000 0.847 38 Q CB -0.237 28.635 28.738 0.222 0.000 0.903 38 Q HN 0.350 nan 8.270 nan 0.000 0.433 39 F N 0.765 120.289 119.950 -0.710 0.000 2.113 39 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 39 F C 1.817 177.303 175.800 -0.524 0.000 1.103 39 F CA 1.697 59.046 58.000 -1.085 0.000 1.248 39 F CB -0.218 38.329 39.000 -0.755 0.000 0.999 39 F HN 0.081 nan 8.300 nan 0.000 0.475 40 H N -0.728 118.160 119.070 -0.303 0.000 2.456 40 H HA -0.018 4.538 4.556 -0.000 0.000 0.296 40 H C 2.216 177.364 175.328 -0.299 0.000 1.079 40 H CA 0.610 56.476 56.048 -0.303 0.000 1.322 40 H CB -0.109 29.600 29.762 -0.089 0.000 1.388 40 H HN 0.387 nan 8.280 nan 0.000 0.538 41 A N 0.487 123.222 122.820 -0.141 0.000 2.119 41 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 41 A C 1.407 178.891 177.584 -0.167 0.000 1.152 41 A CA 0.142 52.109 52.037 -0.118 0.000 0.708 41 A CB -0.009 18.951 19.000 -0.066 0.000 0.805 41 A HN 0.248 nan 8.150 nan 0.000 0.460 42 S N -0.190 115.334 115.700 -0.293 0.000 2.562 42 S HA 0.161 4.631 4.470 -0.000 0.000 0.281 42 S C 0.771 175.248 174.600 -0.206 0.000 1.333 42 S CA -0.131 57.922 58.200 -0.245 0.000 1.052 42 S CB 0.438 63.416 63.200 -0.370 0.000 0.884 42 S HN 0.456 nan 8.310 nan 0.000 0.506 43 K N 2.071 122.404 120.400 -0.112 0.000 2.374 43 K HA 0.095 4.415 4.320 -0.000 0.000 0.196 43 K C 0.170 176.730 176.600 -0.066 0.000 1.023 43 K CA 0.050 56.283 56.287 -0.089 0.000 1.103 43 K CB 0.207 32.674 32.500 -0.055 0.000 0.848 43 K HN 0.733 nan 8.250 nan 0.000 0.528 44 Q N 0.078 119.848 119.800 -0.051 0.000 2.928 44 Q HA 0.220 4.560 4.340 -0.000 0.000 0.353 44 Q C 0.122 176.137 176.000 0.025 0.000 0.870 44 Q CA -0.274 55.527 55.803 -0.005 0.000 0.963 44 Q CB 0.760 29.514 28.738 0.027 0.000 1.419 44 Q HN 0.030 nan 8.270 nan 0.000 0.396 45 Q N 0.845 120.604 119.800 -0.069 0.000 2.124 45 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 45 Q C 1.886 178.027 176.000 0.234 0.000 0.977 45 Q CA 1.814 57.553 55.803 -0.106 0.000 0.850 45 Q CB 0.009 28.451 28.738 -0.494 0.000 0.901 45 Q HN 0.788 nan 8.270 nan 0.000 0.429 46 G N 1.134 110.035 108.800 0.168 0.000 2.440 46 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 46 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 46 G C 1.369 176.379 174.900 0.183 0.000 1.154 46 G CA 0.597 45.810 45.100 0.187 0.000 0.767 46 G HN 0.215 nan 8.290 nan 0.000 0.552 47 R N -0.796 119.794 120.500 0.151 0.000 2.075 47 R HA 0.043 4.383 4.340 -0.000 0.000 0.232 47 R C 2.334 178.744 176.300 0.182 0.000 1.126 47 R CA 1.073 57.249 56.100 0.126 0.000 0.963 47 R CB -0.586 29.762 30.300 0.081 0.000 0.858 47 R HN 0.444 nan 8.270 nan 0.000 0.435 48 F N 1.444 121.453 119.950 0.098 0.000 2.095 48 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 48 F C 2.070 177.966 175.800 0.159 0.000 1.104 48 F CA 1.254 59.334 58.000 0.133 0.000 1.232 48 F CB -0.111 38.983 39.000 0.157 0.000 0.987 48 F HN -0.053 nan 8.300 nan 0.000 0.475 49 L N 0.633 122.183 121.223 0.545 0.000 2.109 49 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 49 L C 2.436 179.396 176.870 0.150 0.000 1.086 49 L CA 1.799 56.821 54.840 0.303 0.000 0.760 49 L CB -1.250 40.921 42.059 0.186 0.000 0.910 49 L HN 0.184 nan 8.230 nan 0.000 0.437 50 A N -0.553 122.355 122.820 0.146 0.000 1.902 50 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 50 A C 2.351 180.020 177.584 0.141 0.000 1.181 50 A CA 1.989 54.101 52.037 0.126 0.000 0.623 50 A CB -0.486 18.570 19.000 0.092 0.000 0.818 50 A HN 0.476 nan 8.150 nan 0.000 0.443 51 K N -0.942 119.502 120.400 0.073 0.000 2.057 51 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 51 K C 2.283 178.887 176.600 0.007 0.000 1.049 51 K CA 1.195 57.497 56.287 0.025 0.000 0.931 51 K CB -0.141 32.333 32.500 -0.042 0.000 0.714 51 K HN 0.236 nan 8.250 nan 0.000 0.440 52 R N 0.095 120.580 120.500 -0.024 0.000 2.092 52 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 52 R C 2.133 178.453 176.300 0.033 0.000 1.119 52 R CA 1.048 57.131 56.100 -0.028 0.000 0.970 52 R CB -0.756 29.523 30.300 -0.035 0.000 0.864 52 R HN 0.230 nan 8.270 nan 0.000 0.440 53 F N 1.601 121.511 119.950 -0.066 0.000 2.075 53 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 53 F C 2.324 178.146 175.800 0.037 0.000 1.113 53 F CA 1.651 59.621 58.000 -0.050 0.000 1.218 53 F CB -0.343 38.627 39.000 -0.050 0.000 0.984 53 F HN 0.052 nan 8.300 nan 0.000 0.472 54 A N 0.323 123.276 122.820 0.222 0.000 1.908 54 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 54 A C 2.382 179.950 177.584 -0.026 0.000 1.181 54 A CA 1.945 54.049 52.037 0.111 0.000 0.627 54 A CB -1.611 17.472 19.000 0.139 0.000 0.818 54 A HN 0.518 nan 8.150 nan 0.000 0.445 55 A N -0.268 122.530 122.820 -0.036 0.000 1.902 55 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 55 A C 2.124 179.596 177.584 -0.186 0.000 1.181 55 A CA 1.789 53.775 52.037 -0.086 0.000 0.623 55 A CB -0.395 18.564 19.000 -0.067 0.000 0.818 55 A HN 0.557 nan 8.150 nan 0.000 0.443 56 K N -0.413 119.869 120.400 -0.197 0.000 2.103 56 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 56 K C 1.897 178.188 176.600 -0.515 0.000 1.052 56 K CA 1.209 57.270 56.287 -0.375 0.000 0.945 56 K CB -0.133 32.348 32.500 -0.033 0.000 0.722 56 K HN 0.573 nan 8.250 nan 0.000 0.443 57 E N 0.910 120.909 120.200 -0.335 0.000 2.072 57 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 57 E C 2.139 178.574 176.600 -0.274 0.000 0.985 57 E CA 0.994 57.198 56.400 -0.326 0.000 0.801 57 E CB -0.097 29.444 29.700 -0.264 0.000 0.750 57 E HN 0.290 nan 8.360 nan 0.000 0.452 58 A N 1.770 124.463 122.820 -0.213 0.000 1.908 58 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 58 A C 2.437 179.895 177.584 -0.211 0.000 1.181 58 A CA 1.896 53.837 52.037 -0.160 0.000 0.627 58 A CB -0.636 18.303 19.000 -0.103 0.000 0.818 58 A HN 0.293 nan 8.150 nan 0.000 0.445 59 A N 0.263 122.875 122.820 -0.346 0.000 1.902 59 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 59 A C 2.525 179.898 177.584 -0.351 0.000 1.181 59 A CA 2.449 54.256 52.037 -0.384 0.000 0.623 59 A CB -1.021 17.602 19.000 -0.628 0.000 0.818 59 A HN 1.092 nan 8.150 nan 0.000 0.443 60 S N -0.278 115.099 115.700 -0.538 0.000 2.423 60 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 60 S C 1.788 176.328 174.600 -0.101 0.000 1.014 60 S CA 1.461 59.533 58.200 -0.212 0.000 0.965 60 S CB -0.298 62.736 63.200 -0.277 0.000 0.785 60 S HN 0.614 nan 8.310 nan 0.000 0.495 61 K N 1.235 121.558 120.400 -0.128 0.000 2.116 61 K HA 0.242 4.562 4.320 -0.000 0.000 0.203 61 K C 2.502 179.077 176.600 -0.042 0.000 1.052 61 K CA 0.905 57.149 56.287 -0.073 0.000 0.952 61 K CB -0.406 32.052 32.500 -0.071 0.000 0.729 61 K HN 0.476 nan 8.250 nan 0.000 0.446 62 A N 1.153 123.946 122.820 -0.045 0.000 1.969 62 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 62 A C 1.984 179.573 177.584 0.009 0.000 1.169 62 A CA 0.991 53.019 52.037 -0.015 0.000 0.635 62 A CB -0.313 18.680 19.000 -0.011 0.000 0.810 62 A HN 0.184 nan 8.150 nan 0.000 0.445 63 L N -1.163 120.076 121.223 0.025 0.000 2.291 63 L HA 0.174 4.514 4.340 -0.000 0.000 0.214 63 L C 1.701 178.583 176.870 0.020 0.000 1.120 63 L CA 1.755 56.623 54.840 0.046 0.000 0.799 63 L CB -0.264 41.859 42.059 0.106 0.000 0.925 63 L HN 0.702 nan 8.230 nan 0.000 0.446 64 G N -2.308 106.496 108.800 0.005 0.000 2.176 64 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.232 64 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.232 64 G C 0.949 175.845 174.900 -0.007 0.000 0.986 64 G CA 0.834 45.932 45.100 -0.003 0.000 0.643 64 G HN 0.456 nan 8.290 nan 0.000 0.522 65 T N -1.927 112.624 114.554 -0.005 0.000 2.990 65 T HA 0.522 4.872 4.350 -0.000 0.000 0.249 65 T C 2.151 176.833 174.700 -0.030 0.000 1.039 65 T CA 1.430 63.522 62.100 -0.013 0.000 1.036 65 T CB 0.746 69.611 68.868 -0.006 0.000 0.994 65 T HN 2.268 nan 8.240 nan 0.000 0.489 66 G N 2.359 111.132 108.800 -0.044 0.000 2.692 66 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.248 66 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.248 66 G C -0.339 174.495 174.900 -0.108 0.000 1.340 66 G CA -0.296 44.753 45.100 -0.085 0.000 0.896 66 G HN 0.496 nan 8.290 nan 0.000 0.570 67 I N 2.304 122.767 120.570 -0.179 0.000 2.243 67 I HA 0.564 4.734 4.170 -0.000 0.000 0.297 67 I C 1.052 177.091 176.117 -0.130 0.000 1.161 67 I CA 1.108 62.265 61.300 -0.239 0.000 1.298 67 I CB -1.053 36.656 38.000 -0.485 0.000 1.475 67 I HN 1.489 nan 8.210 nan 0.000 0.561 68 A N 5.095 127.863 122.820 -0.086 0.000 2.415 68 A HA 0.489 4.809 4.320 -0.000 0.000 0.294 68 A C -0.278 177.282 177.584 -0.041 0.000 1.019 68 A CA -0.504 51.502 52.037 -0.052 0.000 0.603 68 A CB 0.796 19.773 19.000 -0.039 0.000 1.382 68 A HN 0.362 nan 8.150 nan 0.000 0.483 69 Q N -1.193 118.589 119.800 -0.030 0.000 2.475 69 Q HA -0.233 4.107 4.340 -0.000 0.000 0.280 69 Q C 1.153 177.134 176.000 -0.031 0.000 1.234 69 Q CA 2.373 58.160 55.803 -0.026 0.000 0.873 69 Q CB -2.166 26.559 28.738 -0.022 0.000 1.256 69 Q HN 2.862 nan 8.270 nan 0.000 0.475 70 G N -2.209 106.570 108.800 -0.035 0.000 2.199 70 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.254 70 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.254 70 G C 0.215 175.081 174.900 -0.058 0.000 0.982 70 G CA 0.104 45.180 45.100 -0.040 0.000 0.632 70 G HN 0.419 nan 8.290 nan 0.000 0.529 71 V N 2.755 122.632 119.914 -0.062 0.000 2.427 71 V HA 0.585 4.705 4.120 -0.000 0.000 0.268 71 V C 0.968 177.009 176.094 -0.087 0.000 1.046 71 V CA 0.587 62.840 62.300 -0.079 0.000 0.970 71 V CB 0.836 32.640 31.823 -0.031 0.000 1.001 71 V HN 0.794 nan 8.190 nan 0.000 0.476 72 T N 1.167 115.661 114.554 -0.099 0.000 2.940 72 T HA 0.522 4.872 4.350 -0.000 0.000 0.288 72 T C 0.718 175.414 174.700 -0.006 0.000 1.045 72 T CA -0.536 61.506 62.100 -0.097 0.000 1.018 72 T CB 1.149 69.973 68.868 -0.073 0.000 1.151 72 T HN 0.139 nan 8.240 nan 0.000 0.529 73 F N 0.370 120.354 119.950 0.056 0.000 2.202 73 F HA -0.044 4.483 4.527 -0.000 0.000 0.301 73 F C 2.436 178.384 175.800 0.246 0.000 1.082 73 F CA 1.407 59.500 58.000 0.154 0.000 1.313 73 F CB -0.665 38.344 39.000 0.016 0.000 1.024 73 F HN 0.650 nan 8.300 nan 0.000 0.495 74 H N -0.693 118.499 119.070 0.204 0.000 2.546 74 H HA -0.051 4.505 4.556 -0.000 0.000 0.277 74 H C 1.358 176.671 175.328 -0.025 0.000 1.004 74 H CA 0.840 56.938 56.048 0.085 0.000 1.231 74 H CB -0.594 29.195 29.762 0.045 0.000 1.382 74 H HN 0.208 nan 8.280 nan 0.000 0.580 75 D N -0.325 120.048 120.400 -0.046 0.000 2.363 75 D HA -0.011 4.629 4.640 -0.000 0.000 0.220 75 D C -0.337 175.599 176.300 -0.607 0.000 0.994 75 D CA 0.392 54.153 54.000 -0.399 0.000 0.890 75 D CB -0.039 40.365 40.800 -0.660 0.000 0.906 75 D HN 0.176 nan 8.370 nan 0.000 0.530 76 F N -0.151 119.825 119.950 0.043 0.000 2.507 76 F HA 0.398 4.925 4.527 -0.000 0.000 0.325 76 F C 0.402 176.218 175.800 0.027 0.000 1.116 76 F CA -0.784 57.228 58.000 0.020 0.000 0.930 76 F CB 2.004 41.014 39.000 0.016 0.000 1.146 76 F HN -0.490 nan 8.300 nan 0.000 0.447 77 T N 4.716 119.361 114.554 0.152 0.000 2.841 77 T HA 0.516 4.865 4.350 -0.000 0.000 0.285 77 T C -0.534 174.193 174.700 0.044 0.000 0.991 77 T CA -0.492 61.657 62.100 0.082 0.000 0.966 77 T CB 1.047 69.934 68.868 0.033 0.000 0.962 77 T HN 0.177 nan 8.240 nan 0.000 0.438 78 I N 4.190 124.771 120.570 0.018 0.000 2.315 78 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 78 I C 0.954 177.008 176.117 -0.105 0.000 1.006 78 I CA -0.421 60.835 61.300 -0.073 0.000 1.265 78 I CB 0.447 38.387 38.000 -0.101 0.000 1.387 78 I HN 0.733 nan 8.210 nan 0.000 0.475 79 S N 6.114 121.706 115.700 -0.180 0.000 2.823 79 S HA 0.764 5.234 4.470 -0.000 0.000 0.316 79 S C -0.738 173.613 174.600 -0.415 0.000 1.116 79 S CA -0.669 57.447 58.200 -0.141 0.000 0.911 79 S CB 2.165 65.352 63.200 -0.023 0.000 1.276 79 S HN 0.628 nan 8.310 nan 0.000 0.565 80 H N -0.112 118.967 119.070 0.016 0.000 2.930 80 H HA 0.550 5.106 4.556 -0.000 0.000 0.371 80 H C -1.052 174.284 175.328 0.014 0.000 1.169 80 H CA -0.571 55.485 56.048 0.012 0.000 1.157 80 H CB 1.274 31.044 29.762 0.013 0.000 1.789 80 H HN 0.821 nan 8.280 nan 0.000 0.547 81 D N 0.285 120.760 120.400 0.124 0.000 2.478 81 D HA 0.100 4.740 4.640 -0.000 0.000 0.269 81 D C 0.589 176.938 176.300 0.081 0.000 1.232 81 D CA -0.669 53.378 54.000 0.079 0.000 1.059 81 D CB 0.890 41.719 40.800 0.049 0.000 1.104 81 D HN 0.478 nan 8.370 nan 0.000 0.566 82 K N -0.970 119.461 120.400 0.052 0.000 2.365 82 K HA 0.007 4.327 4.320 -0.000 0.000 0.199 82 K C 1.408 178.028 176.600 0.035 0.000 1.045 82 K CA 0.568 56.880 56.287 0.040 0.000 0.962 82 K CB -0.210 32.307 32.500 0.029 0.000 0.759 82 K HN 0.251 nan 8.250 nan 0.000 0.469 83 L N -0.556 120.691 121.223 0.040 0.000 2.592 83 L HA 0.164 4.504 4.340 -0.000 0.000 0.227 83 L C 1.324 178.216 176.870 0.038 0.000 1.127 83 L CA 0.739 55.598 54.840 0.033 0.000 0.884 83 L CB 0.238 42.316 42.059 0.031 0.000 1.065 83 L HN 0.385 nan 8.230 nan 0.000 0.457 84 G N -1.050 107.785 108.800 0.058 0.000 2.176 84 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.232 84 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.232 84 G C 0.568 175.561 174.900 0.156 0.000 0.986 84 G CA 0.036 45.177 45.100 0.067 0.000 0.643 84 G HN 0.259 nan 8.290 nan 0.000 0.522 85 K N 1.973 122.447 120.400 0.122 0.000 2.451 85 K HA 0.294 4.614 4.320 -0.000 0.000 0.280 85 K C -2.125 174.541 176.600 0.111 0.000 1.020 85 K CA -0.994 55.357 56.287 0.106 0.000 1.008 85 K CB 0.867 33.405 32.500 0.062 0.000 0.917 85 K HN 0.182 nan 8.250 nan 0.000 0.478 86 P HA 0.201 nan 4.420 nan 0.000 0.279 86 P C -0.915 176.296 177.300 -0.148 0.000 1.239 86 P CA -0.223 62.764 63.100 -0.189 0.000 0.789 86 P CB 0.849 32.469 31.700 -0.134 0.000 0.933 87 L N 2.722 123.816 121.223 -0.214 0.000 2.365 87 L HA 0.529 4.869 4.340 -0.000 0.000 0.273 87 L C -0.217 176.589 176.870 -0.107 0.000 1.000 87 L CA -1.175 53.594 54.840 -0.119 0.000 0.819 87 L CB 2.041 44.047 42.059 -0.087 0.000 1.284 87 L HN 0.220 nan 8.230 nan 0.000 0.418 88 L N 3.825 125.010 121.223 -0.063 0.000 2.305 88 L HA 0.633 4.973 4.340 -0.000 0.000 0.284 88 L C -1.051 175.817 176.870 -0.002 0.000 1.013 88 L CA -0.061 54.769 54.840 -0.018 0.000 0.819 88 L CB 1.295 43.358 42.059 0.007 0.000 1.227 88 L HN 0.357 nan 8.230 nan 0.000 0.417 89 I N 5.670 126.249 120.570 0.014 0.000 2.406 89 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 89 I C -0.416 175.703 176.117 0.003 0.000 0.999 89 I CA -0.198 61.102 61.300 0.000 0.000 1.124 89 I CB 1.745 39.737 38.000 -0.013 0.000 1.289 89 I HN 0.485 nan 8.210 nan 0.000 0.441 90 L N 5.447 126.652 121.223 -0.031 0.000 2.379 90 L HA 0.765 5.105 4.340 -0.000 0.000 0.269 90 L C 0.288 177.083 176.870 -0.125 0.000 1.084 90 L CA -0.295 54.478 54.840 -0.112 0.000 0.802 90 L CB 1.414 43.409 42.059 -0.107 0.000 1.175 90 L HN 0.787 nan 8.230 nan 0.000 0.448 91 S N -0.248 115.338 115.700 -0.190 0.000 2.776 91 S HA 0.853 5.323 4.470 -0.000 0.000 0.292 91 S C 0.067 174.569 174.600 -0.163 0.000 1.187 91 S CA -0.265 57.853 58.200 -0.136 0.000 0.834 91 S CB 1.262 64.405 63.200 -0.096 0.000 1.199 91 S HN 1.133 nan 8.310 nan 0.000 0.514 92 G N 1.333 110.068 108.800 -0.108 0.000 2.594 92 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.297 92 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.297 92 G C 0.706 175.539 174.900 -0.111 0.000 1.273 92 G CA 1.263 46.305 45.100 -0.097 0.000 0.974 92 G HN 1.148 nan 8.290 nan 0.000 0.552 93 Q N 0.281 120.013 119.800 -0.114 0.000 2.167 93 Q HA 0.271 4.610 4.340 -0.000 0.000 0.202 93 Q C 2.929 178.853 176.000 -0.126 0.000 0.970 93 Q CA 2.949 58.692 55.803 -0.100 0.000 0.855 93 Q CB -0.755 27.933 28.738 -0.082 0.000 0.911 93 Q HN 1.283 nan 8.270 nan 0.000 0.438 94 A N 0.232 122.924 122.820 -0.213 0.000 1.902 94 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 94 A C 2.289 179.779 177.584 -0.156 0.000 1.181 94 A CA 1.773 53.667 52.037 -0.238 0.000 0.623 94 A CB -1.160 17.492 19.000 -0.581 0.000 0.818 94 A HN 0.509 nan 8.150 nan 0.000 0.443 95 A N -0.295 122.429 122.820 -0.161 0.000 1.933 95 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 95 A C 1.951 179.494 177.584 -0.069 0.000 1.175 95 A CA 1.581 53.557 52.037 -0.101 0.000 0.628 95 A CB -0.455 18.488 19.000 -0.095 0.000 0.814 95 A HN 0.625 nan 8.150 nan 0.000 0.444 96 E N -0.100 120.059 120.200 -0.069 0.000 2.047 96 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 96 E C 2.040 178.617 176.600 -0.039 0.000 0.987 96 E CA 1.152 57.523 56.400 -0.048 0.000 0.799 96 E CB -0.330 29.343 29.700 -0.046 0.000 0.752 96 E HN 0.643 nan 8.360 nan 0.000 0.449 97 L N 0.682 121.880 121.223 -0.042 0.000 2.046 97 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 97 L C 2.656 179.514 176.870 -0.020 0.000 1.077 97 L CA 1.040 55.864 54.840 -0.027 0.000 0.747 97 L CB -0.562 41.482 42.059 -0.024 0.000 0.896 97 L HN 0.114 nan 8.230 nan 0.000 0.432 98 A N -0.591 122.215 122.820 -0.023 0.000 1.933 98 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 98 A C 2.558 180.133 177.584 -0.016 0.000 1.175 98 A CA 2.024 54.053 52.037 -0.014 0.000 0.628 98 A CB -0.650 18.340 19.000 -0.016 0.000 0.814 98 A HN 0.433 nan 8.150 nan 0.000 0.444 99 S N -0.458 115.229 115.700 -0.022 0.000 2.348 99 S HA -0.266 4.204 4.470 -0.000 0.000 0.221 99 S C 2.100 176.691 174.600 -0.015 0.000 1.033 99 S CA 1.764 59.952 58.200 -0.020 0.000 1.010 99 S CB -0.481 62.705 63.200 -0.023 0.000 0.891 99 S HN 0.674 nan 8.310 nan 0.000 0.442 100 Q N -0.312 119.479 119.800 -0.015 0.000 2.170 100 Q HA -0.005 4.335 4.340 -0.000 0.000 0.203 100 Q C 1.734 177.729 176.000 -0.008 0.000 0.976 100 Q CA 1.073 56.869 55.803 -0.012 0.000 0.858 100 Q CB -0.192 28.538 28.738 -0.013 0.000 0.907 100 Q HN 0.397 nan 8.270 nan 0.000 0.433 101 L N 0.387 121.606 121.223 -0.007 0.000 2.554 101 L HA 0.007 4.347 4.340 -0.000 0.000 0.226 101 L C 0.323 177.192 176.870 -0.002 0.000 1.137 101 L CA 1.182 56.020 54.840 -0.003 0.000 0.863 101 L CB -0.255 41.803 42.059 -0.000 0.000 0.985 101 L HN 0.236 nan 8.230 nan 0.000 0.451 102 Q N -1.000 118.797 119.800 -0.005 0.000 2.493 102 Q HA -0.171 4.169 4.340 -0.000 0.000 0.278 102 Q C -0.058 175.941 176.000 -0.003 0.000 1.216 102 Q CA 0.016 55.816 55.803 -0.004 0.000 0.875 102 Q CB -2.149 26.588 28.738 -0.002 0.000 1.262 102 Q HN 0.161 nan 8.270 nan 0.000 0.468 103 V N 1.071 120.982 119.914 -0.004 0.000 2.585 103 V HA -0.063 4.057 4.120 -0.000 0.000 0.296 103 V C 1.371 177.458 176.094 -0.011 0.000 1.035 103 V CA 1.178 63.476 62.300 -0.003 0.000 1.084 103 V CB 1.074 32.895 31.823 -0.003 0.000 0.953 103 V HN 0.328 nan 8.190 nan 0.000 0.483 104 E N 3.200 123.394 120.200 -0.010 0.000 2.571 104 E HA 0.222 4.572 4.350 -0.000 0.000 0.222 104 E C -0.246 176.333 176.600 -0.034 0.000 0.904 104 E CA -0.009 56.381 56.400 -0.017 0.000 1.157 104 E CB 0.768 30.464 29.700 -0.007 0.000 1.158 104 E HN 0.782 nan 8.360 nan 0.000 0.540 105 N N 0.633 119.306 118.700 -0.045 0.000 2.324 105 N HA 0.425 5.165 4.740 -0.000 0.000 0.285 105 N C -1.426 173.965 175.510 -0.199 0.000 1.076 105 N CA -0.375 52.600 53.050 -0.125 0.000 0.864 105 N CB 2.491 40.934 38.487 -0.074 0.000 1.632 105 N HN -0.126 nan 8.380 nan 0.000 0.478 106 I N 1.695 122.059 120.570 -0.342 0.000 2.509 106 I HA 0.397 4.567 4.170 -0.000 0.000 0.293 106 I C -0.853 174.969 176.117 -0.491 0.000 1.020 106 I CA -0.731 60.404 61.300 -0.274 0.000 1.088 106 I CB 1.543 39.471 38.000 -0.120 0.000 1.267 106 I HN 0.399 nan 8.210 nan 0.000 0.430 107 H N 5.855 124.923 119.070 -0.004 0.000 2.667 107 H HA 0.607 5.163 4.556 -0.000 0.000 0.353 107 H C -1.419 173.899 175.328 -0.015 0.000 1.072 107 H CA -0.745 55.297 56.048 -0.009 0.000 1.214 107 H CB 2.974 32.732 29.762 -0.007 0.000 1.600 107 H HN 0.319 nan 8.280 nan 0.000 0.527 108 L N 1.646 122.920 121.223 0.085 0.000 2.455 108 L HA 0.568 4.908 4.340 -0.000 0.000 0.264 108 L C -0.968 175.920 176.870 0.029 0.000 0.968 108 L CA -0.233 54.625 54.840 0.030 0.000 0.827 108 L CB 2.319 44.368 42.059 -0.015 0.000 1.317 108 L HN 0.522 nan 8.230 nan 0.000 0.407 109 S N 4.465 120.177 115.700 0.019 0.000 2.549 109 S HA 0.867 5.337 4.470 -0.000 0.000 0.280 109 S C -1.116 173.492 174.600 0.013 0.000 1.109 109 S CA -0.531 57.680 58.200 0.019 0.000 0.905 109 S CB 1.028 64.241 63.200 0.021 0.000 1.081 109 S HN 0.592 nan 8.310 nan 0.000 0.477 110 I N 2.215 122.797 120.570 0.020 0.000 2.730 110 I HA 0.619 4.789 4.170 -0.000 0.000 0.298 110 I C -0.435 175.699 176.117 0.028 0.000 1.089 110 I CA -0.552 60.761 61.300 0.021 0.000 1.041 110 I CB 2.366 40.377 38.000 0.020 0.000 1.235 110 I HN 0.570 nan 8.210 nan 0.000 0.423 111 S N 3.250 118.970 115.700 0.033 0.000 2.541 111 S HA 0.626 5.096 4.470 -0.000 0.000 0.271 111 S C -2.133 172.496 174.600 0.049 0.000 1.133 111 S CA -0.648 57.574 58.200 0.037 0.000 0.876 111 S CB 1.525 64.746 63.200 0.035 0.000 1.105 111 S HN 0.747 nan 8.310 nan 0.000 0.470 112 D N 1.286 121.714 120.400 0.045 0.000 2.581 112 D HA 0.673 5.313 4.640 -0.000 0.000 0.232 112 D C -0.358 175.972 176.300 0.050 0.000 1.143 112 D CA -0.546 53.489 54.000 0.059 0.000 0.881 112 D CB 1.389 42.218 40.800 0.049 0.000 1.500 112 D HN 0.575 nan 8.370 nan 0.000 0.458 113 E N 0.111 120.351 120.200 0.066 0.000 2.476 113 E HA 0.489 4.839 4.350 -0.000 0.000 0.246 113 E C 0.864 177.451 176.600 -0.022 0.000 0.872 113 E CA -0.846 55.576 56.400 0.038 0.000 0.867 113 E CB 1.068 30.813 29.700 0.076 0.000 1.533 113 E HN 0.172 nan 8.360 nan 0.000 0.399 114 R N -0.773 119.671 120.500 -0.094 0.000 2.096 114 R HA -0.155 4.185 4.340 -0.000 0.000 0.240 114 R C 1.456 177.483 176.300 -0.455 0.000 1.139 114 R CA 2.322 58.236 56.100 -0.309 0.000 0.952 114 R CB -0.470 29.559 30.300 -0.452 0.000 0.854 114 R HN 0.576 nan 8.270 nan 0.000 0.436 115 H N -3.363 115.644 119.070 -0.104 0.000 2.885 115 H HA 0.194 4.750 4.556 -0.000 0.000 0.260 115 H C -0.604 174.341 175.328 -0.639 0.000 0.985 115 H CA -0.014 55.805 56.048 -0.381 0.000 1.210 115 H CB 0.674 30.131 29.762 -0.507 0.000 1.466 115 H HN 0.032 nan 8.280 nan 0.000 0.493 116 Y N -0.057 120.307 120.300 0.107 0.000 2.477 116 Y HA 0.650 5.200 4.550 -0.000 0.000 0.347 116 Y C -0.188 175.747 175.900 0.058 0.000 0.981 116 Y CA -1.282 56.867 58.100 0.083 0.000 1.033 116 Y CB 1.688 40.196 38.460 0.079 0.000 1.245 116 Y HN 0.050 nan 8.280 nan 0.000 0.455 120 T N 0.825 115.375 114.554 -0.007 0.000 2.893 120 T HA 0.675 5.025 4.350 -0.000 0.000 0.293 120 T C -1.046 173.651 174.700 -0.007 0.000 1.027 120 T CA -0.444 61.650 62.100 -0.009 0.000 0.988 120 T CB 1.660 70.526 68.868 -0.003 0.000 1.043 120 T HN 1.049 nan 8.240 nan 0.000 0.461 121 V N 3.777 123.684 119.914 -0.011 0.000 2.709 121 V HA 0.614 4.734 4.120 -0.000 0.000 0.308 121 V C -0.780 175.328 176.094 0.024 0.000 1.062 121 V CA -0.793 61.509 62.300 0.004 0.000 0.901 121 V CB 1.952 33.756 31.823 -0.032 0.000 1.003 121 V HN 0.779 nan 8.190 nan 0.000 0.425 122 I N 4.987 125.598 120.570 0.069 0.000 2.498 122 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 122 I C -0.909 175.273 176.117 0.107 0.000 1.032 122 I CA -0.547 60.802 61.300 0.082 0.000 1.073 122 I CB 2.018 40.071 38.000 0.088 0.000 1.251 122 I HN 0.323 nan 8.210 nan 0.000 0.426 123 L N 6.230 127.495 121.223 0.070 0.000 2.317 123 L HA 0.575 4.915 4.340 -0.000 0.000 0.281 123 L C -0.233 176.676 176.870 0.065 0.000 1.024 123 L CA -0.523 54.351 54.840 0.057 0.000 0.810 123 L CB 1.511 43.590 42.059 0.034 0.000 1.240 123 L HN 0.646 nan 8.230 nan 0.000 0.427 124 E N 3.395 123.635 120.200 0.067 0.000 2.317 124 E HA 0.629 4.979 4.350 -0.000 0.000 0.270 124 E C -1.288 175.333 176.600 0.035 0.000 0.885 124 E CA -1.126 55.311 56.400 0.061 0.000 0.760 124 E CB 2.371 32.131 29.700 0.100 0.000 1.227 124 E HN 0.601 nan 8.360 nan 0.000 0.434 125 R N 0.000 120.516 120.500 0.026 0.000 2.786 125 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 125 R CA 0.000 56.110 56.100 0.016 0.000 0.921 125 R CB 0.000 30.306 30.300 0.010 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535