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 3lg7_1_B DATA FIRST_RESID 1 DATA SEQUENCE RDKFMDEFFK QVEEIRQYID RIAENVEEVA RQHQAILASP NPNWFDISQL DATA SEQUENCE LWLMADIKET ANEVRKKLKE IEQSIEQEEX XXKSSADLKI RKRQHEELER DATA SEQUENCE KFREVMKEYN ATQQDYRKRA RKRNLE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.252 176.300 -0.081 0.000 0.893 1 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 1 R CB 0.000 30.312 30.300 0.021 0.000 0.687 2 D N 0.753 121.101 120.400 -0.087 0.000 2.158 2 D HA -0.184 4.461 4.640 0.009 0.000 0.197 2 D C 1.454 177.715 176.300 -0.065 0.000 0.995 2 D CA 1.797 55.774 54.000 -0.039 0.000 0.846 2 D CB 0.029 40.807 40.800 -0.035 0.000 0.941 2 D HN 0.133 nan 8.370 nan 0.000 0.456 3 K N -0.413 119.855 120.400 -0.220 0.000 2.026 3 K HA -0.105 4.221 4.320 0.009 0.000 0.208 3 K C 2.025 178.571 176.600 -0.090 0.000 1.048 3 K CA 0.776 56.918 56.287 -0.241 0.000 0.929 3 K CB -0.754 31.461 32.500 -0.475 0.000 0.713 3 K HN 0.180 nan 8.250 nan 0.000 0.439 4 F N 0.150 120.115 119.950 0.024 0.000 2.367 4 F HA 0.185 4.717 4.527 0.009 0.000 0.298 4 F C 2.362 178.178 175.800 0.026 0.000 1.094 4 F CA 0.642 58.653 58.000 0.018 0.000 1.409 4 F CB -0.574 38.422 39.000 -0.007 0.000 1.064 4 F HN 0.069 nan 8.300 nan 0.000 0.528 5 M N -0.035 119.660 119.600 0.159 0.000 2.156 5 M HA -0.154 4.331 4.480 0.009 0.000 0.264 5 M C 1.849 178.257 176.300 0.180 0.000 1.067 5 M CA 1.372 56.719 55.300 0.078 0.000 1.131 5 M CB -1.118 31.523 32.600 0.069 0.000 1.368 5 M HN 0.086 nan 8.290 nan 0.000 0.416 6 D N 0.276 120.806 120.400 0.216 0.000 2.123 6 D HA -0.228 4.418 4.640 0.009 0.000 0.196 6 D C 1.882 178.306 176.300 0.206 0.000 0.992 6 D CA 1.583 55.732 54.000 0.248 0.000 0.833 6 D CB 0.099 40.985 40.800 0.143 0.000 0.954 6 D HN 0.296 nan 8.370 nan 0.000 0.455 7 E N -0.790 119.513 120.200 0.172 0.000 2.106 7 E HA -0.155 4.200 4.350 0.009 0.000 0.192 7 E C 1.890 178.558 176.600 0.114 0.000 0.984 7 E CA 0.844 57.329 56.400 0.141 0.000 0.806 7 E CB -0.701 29.102 29.700 0.173 0.000 0.750 7 E HN 0.423 nan 8.360 nan 0.000 0.458 8 F N -0.011 119.920 119.950 -0.032 0.000 2.095 8 F HA -0.153 4.379 4.527 0.009 0.000 0.298 8 F C 1.770 177.501 175.800 -0.114 0.000 1.104 8 F CA 1.731 59.652 58.000 -0.133 0.000 1.232 8 F CB -0.589 38.236 39.000 -0.291 0.000 0.987 8 F HN 0.079 nan 8.300 nan 0.000 0.475 9 F N 0.701 120.628 119.950 -0.038 0.000 2.216 9 F HA -0.151 4.381 4.527 0.009 0.000 0.300 9 F C 2.339 178.033 175.800 -0.177 0.000 1.085 9 F CA 1.284 59.184 58.000 -0.165 0.000 1.326 9 F CB -0.422 38.599 39.000 0.034 0.000 1.027 9 F HN -0.092 nan 8.300 nan 0.000 0.497 10 K N 0.055 120.495 120.400 0.067 0.000 2.097 10 K HA -0.190 4.136 4.320 0.009 0.000 0.205 10 K C 1.994 178.546 176.600 -0.080 0.000 1.050 10 K CA 1.295 57.582 56.287 -0.001 0.000 0.938 10 K CB -0.256 32.257 32.500 0.021 0.000 0.718 10 K HN 0.335 nan 8.250 nan 0.000 0.442 11 Q N 0.316 120.041 119.800 -0.125 0.000 2.084 11 Q HA -0.144 4.201 4.340 0.009 0.000 0.202 11 Q C 2.152 178.030 176.000 -0.204 0.000 0.978 11 Q CA 1.321 57.036 55.803 -0.146 0.000 0.844 11 Q CB -0.075 28.587 28.738 -0.127 0.000 0.898 11 Q HN 0.092 nan 8.270 nan 0.000 0.426 12 V N 1.088 120.803 119.914 -0.333 0.000 2.287 12 V HA -0.302 3.824 4.120 0.009 0.000 0.248 12 V C 2.259 178.262 176.094 -0.151 0.000 1.053 12 V CA 2.201 64.330 62.300 -0.286 0.000 1.027 12 V CB -0.567 31.038 31.823 -0.364 0.000 0.646 12 V HN 0.406 nan 8.190 nan 0.000 0.447 13 E N 0.386 120.515 120.200 -0.117 0.000 2.085 13 E HA -0.251 4.104 4.350 0.009 0.000 0.194 13 E C 2.158 178.671 176.600 -0.145 0.000 0.994 13 E CA 1.896 58.237 56.400 -0.099 0.000 0.801 13 E CB -0.336 29.320 29.700 -0.073 0.000 0.743 13 E HN 0.626 nan 8.360 nan 0.000 0.453 14 E N -0.057 120.040 120.200 -0.173 0.000 2.038 14 E HA -0.207 4.148 4.350 0.009 0.000 0.195 14 E C 2.208 178.627 176.600 -0.301 0.000 1.000 14 E CA 1.727 57.961 56.400 -0.277 0.000 0.803 14 E CB -0.244 29.325 29.700 -0.219 0.000 0.750 14 E HN 0.406 nan 8.360 nan 0.000 0.448 15 I N 0.339 120.818 120.570 -0.152 0.000 2.208 15 I HA -0.306 3.869 4.170 0.009 0.000 0.245 15 I C 2.665 178.744 176.117 -0.064 0.000 1.097 15 I CA 1.147 62.404 61.300 -0.072 0.000 1.363 15 I CB -0.272 37.677 38.000 -0.086 0.000 1.051 15 I HN 0.060 nan 8.210 nan 0.000 0.413 16 R N 0.349 120.800 120.500 -0.082 0.000 2.081 16 R HA -0.207 4.139 4.340 0.009 0.000 0.235 16 R C 2.357 178.626 176.300 -0.051 0.000 1.131 16 R CA 1.490 57.559 56.100 -0.051 0.000 0.960 16 R CB -0.249 30.021 30.300 -0.050 0.000 0.856 16 R HN 0.451 nan 8.270 nan 0.000 0.436 17 Q N -1.055 118.677 119.800 -0.112 0.000 2.124 17 Q HA -0.179 4.167 4.340 0.009 0.000 0.202 17 Q C 1.553 177.527 176.000 -0.042 0.000 0.977 17 Q CA 1.423 57.154 55.803 -0.121 0.000 0.850 17 Q CB -0.028 28.579 28.738 -0.219 0.000 0.901 17 Q HN 0.355 nan 8.270 nan 0.000 0.429 18 Y N 0.073 120.338 120.300 -0.058 0.000 2.263 18 Y HA -0.114 4.436 4.550 0.000 0.000 0.292 18 Y C 1.909 177.776 175.900 -0.054 0.000 1.130 18 Y CA 0.426 58.486 58.100 -0.067 0.000 1.179 18 Y CB -0.216 38.185 38.460 -0.099 0.000 0.998 18 Y HN 0.114 nan 8.280 nan 0.000 0.532 19 I N -0.411 120.226 120.570 0.111 0.000 2.202 19 I HA -0.275 3.901 4.170 0.009 0.000 0.242 19 I C 1.908 178.066 176.117 0.068 0.000 1.091 19 I CA 1.385 62.741 61.300 0.093 0.000 1.368 19 I CB -0.353 37.699 38.000 0.087 0.000 1.058 19 I HN 0.059 nan 8.210 nan 0.000 0.410 20 D N 0.697 121.124 120.400 0.044 0.000 2.133 20 D HA -0.223 4.422 4.640 0.009 0.000 0.195 20 D C 2.176 178.494 176.300 0.028 0.000 0.997 20 D CA 1.121 55.138 54.000 0.028 0.000 0.840 20 D CB -0.351 40.456 40.800 0.012 0.000 0.947 20 D HN 0.233 nan 8.370 nan 0.000 0.452 21 R N 0.474 121.003 120.500 0.047 0.000 2.083 21 R HA -0.123 4.222 4.340 0.009 0.000 0.237 21 R C 2.445 178.744 176.300 -0.001 0.000 1.137 21 R CA 0.991 57.115 56.100 0.041 0.000 0.951 21 R CB -0.342 30.015 30.300 0.095 0.000 0.851 21 R HN 0.195 nan 8.270 nan 0.000 0.434 22 I N 0.689 121.259 120.570 -0.001 0.000 2.163 22 I HA -0.279 3.897 4.170 0.009 0.000 0.243 22 I C 2.651 178.736 176.117 -0.055 0.000 1.085 22 I CA 1.374 62.643 61.300 -0.052 0.000 1.347 22 I CB -0.531 37.467 38.000 -0.003 0.000 1.044 22 I HN 0.302 nan 8.210 nan 0.000 0.408 23 A N 0.707 123.522 122.820 -0.008 0.000 1.883 23 A HA -0.263 4.063 4.320 0.009 0.000 0.217 23 A C 2.203 179.777 177.584 -0.016 0.000 1.186 23 A CA 2.011 54.045 52.037 -0.004 0.000 0.624 23 A CB -0.744 18.265 19.000 0.015 0.000 0.822 23 A HN 0.476 nan 8.150 nan 0.000 0.444 24 E N -0.255 119.938 120.200 -0.012 0.000 2.085 24 E HA -0.207 4.149 4.350 0.009 0.000 0.194 24 E C 1.781 178.363 176.600 -0.030 0.000 0.994 24 E CA 1.253 57.646 56.400 -0.011 0.000 0.801 24 E CB -0.236 29.465 29.700 0.001 0.000 0.743 24 E HN 0.550 nan 8.360 nan 0.000 0.453 25 N N 0.218 118.882 118.700 -0.060 0.000 2.244 25 N HA -0.101 4.644 4.740 0.009 0.000 0.183 25 N C 1.827 177.267 175.510 -0.116 0.000 1.016 25 N CA 0.642 53.633 53.050 -0.098 0.000 0.866 25 N CB -0.161 38.227 38.487 -0.164 0.000 0.980 25 N HN 0.003 nan 8.380 nan 0.000 0.430 26 V N 1.474 121.325 119.914 -0.105 0.000 2.307 26 V HA -0.188 3.937 4.120 0.009 0.000 0.245 26 V C 1.977 178.055 176.094 -0.026 0.000 1.045 26 V CA 1.491 63.760 62.300 -0.052 0.000 1.024 26 V CB -0.498 31.326 31.823 0.001 0.000 0.651 26 V HN 0.309 nan 8.190 nan 0.000 0.449 27 E N 0.135 120.322 120.200 -0.022 0.000 2.070 27 E HA -0.273 4.082 4.350 0.009 0.000 0.197 27 E C 2.240 178.816 176.600 -0.040 0.000 1.004 27 E CA 1.732 58.121 56.400 -0.018 0.000 0.805 27 E CB -0.218 29.478 29.700 -0.006 0.000 0.744 27 E HN 0.682 nan 8.360 nan 0.000 0.451 28 E N 0.399 120.571 120.200 -0.046 0.000 2.110 28 E HA -0.169 4.186 4.350 0.009 0.000 0.193 28 E C 2.244 178.769 176.600 -0.125 0.000 0.988 28 E CA 1.066 57.431 56.400 -0.057 0.000 0.804 28 E CB -0.011 29.671 29.700 -0.029 0.000 0.745 28 E HN 0.086 nan 8.360 nan 0.000 0.458 29 V N 1.476 121.291 119.914 -0.166 0.000 2.343 29 V HA -0.294 3.832 4.120 0.009 0.000 0.247 29 V C 2.364 178.134 176.094 -0.540 0.000 1.051 29 V CA 1.874 63.972 62.300 -0.336 0.000 1.036 29 V CB -0.723 30.959 31.823 -0.235 0.000 0.654 29 V HN 0.323 nan 8.190 nan 0.000 0.451 30 A N -0.044 122.619 122.820 -0.262 0.000 1.877 30 A HA -0.239 4.086 4.320 0.009 0.000 0.216 30 A C 2.369 179.900 177.584 -0.089 0.000 1.186 30 A CA 1.878 53.841 52.037 -0.125 0.000 0.620 30 A CB -0.519 18.483 19.000 0.003 0.000 0.822 30 A HN 0.510 nan 8.150 nan 0.000 0.443 31 R N -0.914 119.539 120.500 -0.079 0.000 2.105 31 R HA -0.140 4.205 4.340 0.009 0.000 0.239 31 R C 2.378 178.646 176.300 -0.053 0.000 1.135 31 R CA 1.420 57.497 56.100 -0.038 0.000 0.967 31 R CB -0.285 30.003 30.300 -0.020 0.000 0.861 31 R HN 0.533 nan 8.270 nan 0.000 0.442 32 Q N -0.066 119.656 119.800 -0.131 0.000 2.079 32 Q HA -0.140 4.206 4.340 0.009 0.000 0.200 32 Q C 1.960 177.899 176.000 -0.101 0.000 0.974 32 Q CA 1.600 57.323 55.803 -0.133 0.000 0.840 32 Q CB -0.441 28.175 28.738 -0.203 0.000 0.898 32 Q HN 0.650 nan 8.270 nan 0.000 0.430 33 H N 0.048 118.998 119.070 -0.200 0.000 2.319 33 H HA -0.197 4.365 4.556 0.009 0.000 0.297 33 H C 2.493 177.805 175.328 -0.027 0.000 1.097 33 H CA 1.770 57.679 56.048 -0.233 0.000 1.285 33 H CB 0.182 29.799 29.762 -0.241 0.000 1.368 33 H HN 0.433 nan 8.280 nan 0.000 0.495 34 Q N 1.175 121.040 119.800 0.109 0.000 2.046 34 Q HA -0.016 4.330 4.340 0.009 0.000 0.200 34 Q C 2.527 178.563 176.000 0.060 0.000 0.975 34 Q CA 1.323 57.175 55.803 0.082 0.000 0.836 34 Q CB -1.004 27.767 28.738 0.055 0.000 0.896 34 Q HN 0.608 nan 8.270 nan 0.000 0.428 35 A N 0.589 123.434 122.820 0.041 0.000 1.883 35 A HA -0.074 4.252 4.320 0.009 0.000 0.217 35 A C 2.390 179.994 177.584 0.034 0.000 1.186 35 A CA 1.605 53.663 52.037 0.034 0.000 0.624 35 A CB -0.491 18.530 19.000 0.036 0.000 0.822 35 A HN 0.650 nan 8.150 nan 0.000 0.444 36 I N -0.415 120.182 120.570 0.045 0.000 2.163 36 I HA -0.263 3.912 4.170 0.009 0.000 0.243 36 I C 2.248 178.404 176.117 0.065 0.000 1.085 36 I CA 1.289 62.620 61.300 0.052 0.000 1.347 36 I CB -0.305 37.762 38.000 0.112 0.000 1.044 36 I HN 0.275 nan 8.210 nan 0.000 0.408 37 L N 0.192 121.478 121.223 0.106 0.000 2.376 37 L HA -0.054 4.291 4.340 0.009 0.000 0.219 37 L C 2.510 179.404 176.870 0.040 0.000 1.133 37 L CA 0.676 55.563 54.840 0.080 0.000 0.816 37 L CB -0.482 41.641 42.059 0.106 0.000 0.933 37 L HN 0.222 nan 8.230 nan 0.000 0.449 38 A N -1.426 121.416 122.820 0.036 0.000 2.132 38 A HA 0.030 4.356 4.320 0.009 0.000 0.213 38 A C 1.343 178.932 177.584 0.009 0.000 1.154 38 A CA 0.197 52.247 52.037 0.021 0.000 0.753 38 A CB 0.018 19.032 19.000 0.023 0.000 0.826 38 A HN 0.232 nan 8.150 nan 0.000 0.469 39 S N 0.325 116.026 115.700 0.001 0.000 2.525 39 S HA 0.438 4.913 4.470 0.009 0.000 0.278 39 S C -1.275 173.312 174.600 -0.021 0.000 1.234 39 S CA -1.343 56.849 58.200 -0.013 0.000 1.058 39 S CB 1.014 64.199 63.200 -0.026 0.000 0.983 39 S HN 0.259 nan 8.310 nan 0.000 0.495 40 P HA 0.100 nan 4.420 nan 0.000 0.233 40 P C -0.434 176.849 177.300 -0.028 0.000 1.167 40 P CA 0.561 63.650 63.100 -0.018 0.000 0.770 40 P CB 0.095 31.789 31.700 -0.010 0.000 0.837 41 N N -0.106 118.568 118.700 -0.044 0.000 2.380 41 N HA 0.392 5.137 4.740 0.009 0.000 0.290 41 N C -2.767 172.658 175.510 -0.142 0.000 1.236 41 N CA -1.822 51.189 53.050 -0.066 0.000 0.780 41 N CB 0.424 38.886 38.487 -0.043 0.000 1.438 41 N HN -0.138 nan 8.380 nan 0.000 0.491 42 P HA 0.159 nan 4.420 nan 0.000 0.269 42 P C -0.552 176.451 177.300 -0.496 0.000 1.215 42 P CA -0.092 62.699 63.100 -0.514 0.000 0.780 42 P CB 0.489 31.690 31.700 -0.831 0.000 0.898 43 N N 1.278 119.657 118.700 -0.535 0.000 2.576 43 N HA 0.103 4.849 4.740 0.009 0.000 0.269 43 N C -0.136 175.197 175.510 -0.294 0.000 1.058 43 N CA -0.508 52.359 53.050 -0.305 0.000 0.860 43 N CB 0.370 38.811 38.487 -0.076 0.000 1.249 43 N HN 0.353 nan 8.380 nan 0.000 0.525 44 W N 2.397 123.758 121.300 0.102 0.000 2.465 44 W HA -0.004 4.661 4.660 0.008 0.000 0.268 44 W C 1.694 178.272 176.519 0.098 0.000 1.242 44 W CA -0.179 57.217 57.345 0.084 0.000 1.248 44 W CB -0.208 29.294 29.460 0.069 0.000 1.118 44 W HN 0.558 nan 8.180 nan 0.000 0.587 45 F N 1.836 121.880 119.950 0.157 0.000 2.113 45 F HA -0.204 4.328 4.527 0.009 0.000 0.297 45 F C 1.978 177.820 175.800 0.071 0.000 1.103 45 F CA 1.901 59.960 58.000 0.098 0.000 1.248 45 F CB -0.610 38.421 39.000 0.052 0.000 0.999 45 F HN -0.282 nan 8.300 nan 0.000 0.475 46 D N 0.832 121.224 120.400 -0.012 0.000 2.149 46 D HA -0.185 4.460 4.640 0.009 0.000 0.198 46 D C 2.464 178.665 176.300 -0.165 0.000 0.990 46 D CA 1.355 55.261 54.000 -0.156 0.000 0.839 46 D CB -0.210 40.592 40.800 0.003 0.000 0.948 46 D HN 0.275 nan 8.370 nan 0.000 0.460 47 I N 0.630 121.173 120.570 -0.044 0.000 2.202 47 I HA -0.175 4.000 4.170 0.009 0.000 0.242 47 I C 2.385 178.519 176.117 0.029 0.000 1.091 47 I CA 0.835 62.165 61.300 0.050 0.000 1.368 47 I CB -1.024 37.103 38.000 0.212 0.000 1.058 47 I HN -0.103 nan 8.210 nan 0.000 0.410 48 S N 0.346 116.051 115.700 0.007 0.000 2.370 48 S HA -0.264 4.212 4.470 0.009 0.000 0.226 48 S C 1.908 176.459 174.600 -0.083 0.000 1.033 48 S CA 1.667 59.860 58.200 -0.013 0.000 1.011 48 S CB -0.220 62.976 63.200 -0.007 0.000 0.852 48 S HN 0.436 nan 8.310 nan 0.000 0.457 49 Q N 0.878 120.483 119.800 -0.326 0.000 2.123 49 Q HA 0.016 4.362 4.340 0.009 0.000 0.199 49 Q C 1.997 177.953 176.000 -0.072 0.000 0.966 49 Q CA 0.961 56.599 55.803 -0.274 0.000 0.845 49 Q CB -0.502 27.833 28.738 -0.671 0.000 0.907 49 Q HN 0.435 nan 8.270 nan 0.000 0.439 50 L N -0.304 120.855 121.223 -0.106 0.000 2.012 50 L HA -0.153 4.192 4.340 0.009 0.000 0.210 50 L C 1.962 178.833 176.870 0.002 0.000 1.073 50 L CA 1.779 56.576 54.840 -0.072 0.000 0.748 50 L CB -0.835 41.180 42.059 -0.074 0.000 0.891 50 L HN 0.364 nan 8.230 nan 0.000 0.431 51 L N -0.964 120.288 121.223 0.049 0.000 2.046 51 L HA -0.286 4.059 4.340 0.009 0.000 0.208 51 L C 2.461 179.389 176.870 0.097 0.000 1.077 51 L CA 2.287 57.175 54.840 0.081 0.000 0.747 51 L CB -1.275 40.845 42.059 0.103 0.000 0.896 51 L HN 0.705 nan 8.230 nan 0.000 0.432 52 W N 0.834 122.104 121.300 -0.050 0.000 2.335 52 W HA -0.266 4.398 4.660 0.007 0.000 0.311 52 W C 2.301 178.789 176.519 -0.052 0.000 1.213 52 W CA 1.285 58.602 57.345 -0.047 0.000 1.274 52 W CB -0.345 29.081 29.460 -0.058 0.000 1.148 52 W HN 0.112 nan 8.180 nan 0.000 0.498 53 L N 0.534 121.696 121.223 -0.102 0.000 2.042 53 L HA -0.308 4.038 4.340 0.009 0.000 0.210 53 L C 2.733 179.443 176.870 -0.266 0.000 1.076 53 L CA 1.814 56.519 54.840 -0.225 0.000 0.749 53 L CB -0.802 41.196 42.059 -0.101 0.000 0.893 53 L HN 0.009 nan 8.230 nan 0.000 0.432 54 M N -0.917 118.597 119.600 -0.143 0.000 2.229 54 M HA -0.123 4.363 4.480 0.009 0.000 0.264 54 M C 2.482 178.694 176.300 -0.146 0.000 1.063 54 M CA 1.580 56.838 55.300 -0.071 0.000 1.114 54 M CB -0.492 32.156 32.600 0.080 0.000 1.387 54 M HN 0.286 nan 8.290 nan 0.000 0.420 55 A N 0.258 122.946 122.820 -0.219 0.000 1.930 55 A HA -0.206 4.119 4.320 0.009 0.000 0.217 55 A C 1.743 179.091 177.584 -0.392 0.000 1.175 55 A CA 2.235 54.111 52.037 -0.268 0.000 0.627 55 A CB -0.801 18.032 19.000 -0.279 0.000 0.815 55 A HN 0.473 nan 8.150 nan 0.000 0.443 56 D N -0.490 119.561 120.400 -0.582 0.000 2.123 56 D HA -0.067 4.578 4.640 0.009 0.000 0.200 56 D C 1.775 177.866 176.300 -0.347 0.000 0.976 56 D CA 1.084 54.762 54.000 -0.536 0.000 0.831 56 D CB -0.141 40.279 40.800 -0.634 0.000 0.974 56 D HN 0.463 nan 8.370 nan 0.000 0.469 57 I N 0.501 120.867 120.570 -0.339 0.000 2.127 57 I HA -0.286 3.890 4.170 0.009 0.000 0.241 57 I C 2.467 178.454 176.117 -0.216 0.000 1.075 57 I CA 1.174 62.281 61.300 -0.323 0.000 1.334 57 I CB -0.336 37.330 38.000 -0.557 0.000 1.040 57 I HN 0.045 nan 8.210 nan 0.000 0.405 58 K N 0.967 121.266 120.400 -0.168 0.000 2.020 58 K HA -0.314 4.011 4.320 0.009 0.000 0.212 58 K C 2.106 178.638 176.600 -0.113 0.000 1.050 58 K CA 2.351 58.585 56.287 -0.088 0.000 0.929 58 K CB -0.147 32.318 32.500 -0.058 0.000 0.714 58 K HN 0.178 nan 8.250 nan 0.000 0.443 59 E N -0.011 120.090 120.200 -0.164 0.000 2.058 59 E HA -0.160 4.195 4.350 0.009 0.000 0.194 59 E C 1.687 178.153 176.600 -0.223 0.000 0.997 59 E CA 2.485 58.779 56.400 -0.176 0.000 0.801 59 E CB -0.342 29.237 29.700 -0.202 0.000 0.746 59 E HN 0.360 nan 8.360 nan 0.000 0.450 60 T N 0.148 114.545 114.554 -0.262 0.000 2.821 60 T HA -0.077 4.279 4.350 0.009 0.000 0.267 60 T C 1.845 176.379 174.700 -0.277 0.000 1.046 60 T CA 1.303 63.186 62.100 -0.363 0.000 1.139 60 T CB -0.450 68.247 68.868 -0.285 0.000 0.871 60 T HN 0.366 nan 8.240 nan 0.000 0.454 61 A N 2.229 124.980 122.820 -0.115 0.000 1.930 61 A HA -0.108 4.218 4.320 0.009 0.000 0.217 61 A C 2.257 179.830 177.584 -0.019 0.000 1.175 61 A CA 1.286 53.350 52.037 0.046 0.000 0.627 61 A CB -0.579 18.549 19.000 0.214 0.000 0.815 61 A HN 0.340 nan 8.150 nan 0.000 0.443 62 N N 0.193 118.861 118.700 -0.054 0.000 2.166 62 N HA -0.124 4.621 4.740 0.009 0.000 0.186 62 N C 1.604 177.050 175.510 -0.107 0.000 1.019 62 N CA 1.315 54.335 53.050 -0.051 0.000 0.856 62 N CB -0.271 38.185 38.487 -0.051 0.000 0.993 62 N HN 0.457 nan 8.380 nan 0.000 0.426 63 E N 0.377 120.463 120.200 -0.190 0.000 2.106 63 E HA -0.059 4.296 4.350 0.009 0.000 0.192 63 E C 2.097 178.585 176.600 -0.185 0.000 0.984 63 E CA 0.428 56.703 56.400 -0.208 0.000 0.806 63 E CB -0.262 29.209 29.700 -0.382 0.000 0.750 63 E HN 0.120 nan 8.360 nan 0.000 0.458 64 V N 1.627 121.373 119.914 -0.279 0.000 2.295 64 V HA -0.260 3.865 4.120 0.009 0.000 0.246 64 V C 2.679 178.557 176.094 -0.359 0.000 1.049 64 V CA 2.056 64.123 62.300 -0.389 0.000 1.024 64 V CB -0.557 30.798 31.823 -0.780 0.000 0.648 64 V HN 0.228 nan 8.190 nan 0.000 0.447 65 R N 0.321 120.658 120.500 -0.273 0.000 2.083 65 R HA -0.237 4.108 4.340 0.009 0.000 0.237 65 R C 2.395 178.673 176.300 -0.036 0.000 1.137 65 R CA 2.106 58.162 56.100 -0.073 0.000 0.951 65 R CB -0.261 30.074 30.300 0.057 0.000 0.851 65 R HN 0.463 nan 8.270 nan 0.000 0.434 66 K N 0.321 120.694 120.400 -0.044 0.000 2.032 66 K HA -0.162 4.163 4.320 0.009 0.000 0.209 66 K C 2.257 178.851 176.600 -0.010 0.000 1.048 66 K CA 2.047 58.322 56.287 -0.020 0.000 0.927 66 K CB -0.041 32.444 32.500 -0.026 0.000 0.712 66 K HN 0.183 nan 8.250 nan 0.000 0.441 67 K N 0.680 121.065 120.400 -0.024 0.000 2.097 67 K HA -0.053 4.272 4.320 0.009 0.000 0.205 67 K C 2.074 178.690 176.600 0.026 0.000 1.050 67 K CA 0.918 57.205 56.287 -0.001 0.000 0.938 67 K CB -0.017 32.483 32.500 0.000 0.000 0.718 67 K HN 0.057 nan 8.250 nan 0.000 0.442 68 L N 0.860 122.092 121.223 0.016 0.000 2.093 68 L HA -0.196 4.150 4.340 0.009 0.000 0.208 68 L C 2.462 179.468 176.870 0.227 0.000 1.085 68 L CA 1.120 56.040 54.840 0.132 0.000 0.755 68 L CB -0.304 41.770 42.059 0.025 0.000 0.904 68 L HN 0.119 nan 8.230 nan 0.000 0.435 69 K N 0.903 121.371 120.400 0.114 0.000 2.009 69 K HA -0.274 4.051 4.320 0.009 0.000 0.210 69 K C 2.010 178.631 176.600 0.035 0.000 1.049 69 K CA 1.979 58.313 56.287 0.078 0.000 0.929 69 K CB -0.261 32.267 32.500 0.046 0.000 0.714 69 K HN 0.299 nan 8.250 nan 0.000 0.440 70 E N 0.373 120.589 120.200 0.027 0.000 2.070 70 E HA -0.246 4.109 4.350 0.009 0.000 0.197 70 E C 1.976 178.576 176.600 0.001 0.000 1.004 70 E CA 1.963 58.368 56.400 0.008 0.000 0.805 70 E CB -0.233 29.472 29.700 0.009 0.000 0.744 70 E HN 0.502 nan 8.360 nan 0.000 0.451 71 I N 0.825 121.416 120.570 0.035 0.000 2.252 71 I HA -0.229 3.947 4.170 0.009 0.000 0.245 71 I C 2.746 178.782 176.117 -0.135 0.000 1.102 71 I CA 1.374 62.691 61.300 0.028 0.000 1.385 71 I CB -0.457 37.652 38.000 0.181 0.000 1.064 71 I HN 0.285 nan 8.210 nan 0.000 0.414 72 E N 0.937 120.993 120.200 -0.239 0.000 2.086 72 E HA -0.322 4.034 4.350 0.009 0.000 0.200 72 E C 2.210 178.711 176.600 -0.165 0.000 1.012 72 E CA 1.783 57.980 56.400 -0.339 0.000 0.812 72 E CB 0.002 29.588 29.700 -0.189 0.000 0.743 72 E HN 0.520 nan 8.360 nan 0.000 0.453 73 Q N -0.256 119.489 119.800 -0.093 0.000 2.050 73 Q HA -0.141 4.205 4.340 0.009 0.000 0.202 73 Q C 2.385 178.337 176.000 -0.079 0.000 0.980 73 Q CA 1.456 57.218 55.803 -0.069 0.000 0.840 73 Q CB -0.202 28.509 28.738 -0.045 0.000 0.898 73 Q HN 0.146 nan 8.270 nan 0.000 0.424 74 S N 0.351 116.002 115.700 -0.083 0.000 2.387 74 S HA -0.174 4.301 4.470 0.009 0.000 0.230 74 S C 1.845 176.380 174.600 -0.108 0.000 1.035 74 S CA 1.082 59.227 58.200 -0.093 0.000 1.014 74 S CB -0.185 62.967 63.200 -0.080 0.000 0.836 74 S HN 0.278 nan 8.310 nan 0.000 0.466 75 I N 0.896 121.392 120.570 -0.125 0.000 2.233 75 I HA -0.122 4.054 4.170 0.009 0.000 0.243 75 I C 2.526 178.583 176.117 -0.099 0.000 1.093 75 I CA 1.321 62.544 61.300 -0.129 0.000 1.380 75 I CB -0.342 37.561 38.000 -0.162 0.000 1.067 75 I HN 0.320 nan 8.210 nan 0.000 0.413 76 E N -0.034 120.111 120.200 -0.092 0.000 2.160 76 E HA -0.285 4.070 4.350 0.009 0.000 0.195 76 E C 2.201 178.767 176.600 -0.057 0.000 0.991 76 E CA 1.421 57.782 56.400 -0.066 0.000 0.810 76 E CB -0.117 29.549 29.700 -0.057 0.000 0.742 76 E HN 0.338 nan 8.360 nan 0.000 0.466 77 Q N 0.403 120.164 119.800 -0.063 0.000 2.046 77 Q HA -0.186 4.159 4.340 0.009 0.000 0.200 77 Q C 2.231 178.198 176.000 -0.056 0.000 0.975 77 Q CA 1.955 57.723 55.803 -0.057 0.000 0.836 77 Q CB -0.361 28.339 28.738 -0.064 0.000 0.896 77 Q HN 0.621 nan 8.270 nan 0.000 0.428 78 E N 0.281 120.441 120.200 -0.067 0.000 2.358 78 E HA 0.075 4.431 4.350 0.009 0.000 0.195 78 E C 1.078 177.647 176.600 -0.053 0.000 1.010 78 E CA 0.849 57.212 56.400 -0.062 0.000 0.856 78 E CB -0.202 29.452 29.700 -0.077 0.000 0.795 78 E HN 0.820 nan 8.360 nan 0.000 0.504 84 S N 1.795 117.486 115.700 -0.015 0.000 2.561 84 S HA -0.051 4.425 4.470 0.009 0.000 0.294 84 S C 0.641 175.229 174.600 -0.020 0.000 1.294 84 S CA 0.178 58.364 58.200 -0.022 0.000 1.055 84 S CB 0.590 63.773 63.200 -0.027 0.000 0.819 84 S HN 0.688 nan 8.310 nan 0.000 0.503 85 S N 2.223 117.908 115.700 -0.024 0.000 2.598 85 S HA 0.358 4.834 4.470 0.009 0.000 0.256 85 S C 1.477 176.065 174.600 -0.021 0.000 1.350 85 S CA -0.366 57.822 58.200 -0.020 0.000 0.984 85 S CB 0.324 63.510 63.200 -0.023 0.000 0.930 85 S HN 0.860 nan 8.310 nan 0.000 0.577 86 A N 0.936 123.748 122.820 -0.012 0.000 1.858 86 A HA -0.090 4.236 4.320 0.009 0.000 0.216 86 A C 1.856 179.429 177.584 -0.019 0.000 1.190 86 A CA 1.791 53.825 52.037 -0.005 0.000 0.617 86 A CB -1.339 17.665 19.000 0.008 0.000 0.827 86 A HN 0.883 nan 8.150 nan 0.000 0.443 87 D N -0.670 119.711 120.400 -0.031 0.000 2.178 87 D HA -0.116 4.529 4.640 0.009 0.000 0.201 87 D C 1.765 177.979 176.300 -0.143 0.000 0.980 87 D CA 1.131 55.088 54.000 -0.072 0.000 0.842 87 D CB -0.228 40.531 40.800 -0.068 0.000 0.948 87 D HN 0.355 nan 8.370 nan 0.000 0.472 88 L N 0.989 122.145 121.223 -0.111 0.000 2.095 88 L HA -0.041 4.305 4.340 0.009 0.000 0.204 88 L C 1.844 178.644 176.870 -0.117 0.000 1.080 88 L CA 1.618 56.377 54.840 -0.136 0.000 0.759 88 L CB -0.250 41.753 42.059 -0.093 0.000 0.914 88 L HN -0.191 nan 8.230 nan 0.000 0.439 89 K N -0.315 120.045 120.400 -0.066 0.000 2.057 89 K HA -0.137 4.188 4.320 0.009 0.000 0.207 89 K C 2.089 178.674 176.600 -0.025 0.000 1.049 89 K CA 1.907 58.175 56.287 -0.032 0.000 0.931 89 K CB -0.323 32.172 32.500 -0.009 0.000 0.714 89 K HN 0.342 nan 8.250 nan 0.000 0.440 90 I N 0.888 121.438 120.570 -0.034 0.000 2.151 90 I HA -0.346 3.829 4.170 0.009 0.000 0.243 90 I C 2.439 178.528 176.117 -0.047 0.000 1.080 90 I CA 1.490 62.794 61.300 0.008 0.000 1.339 90 I CB -0.250 37.777 38.000 0.044 0.000 1.039 90 I HN 0.153 nan 8.210 nan 0.000 0.409 91 R N 0.591 120.918 120.500 -0.289 0.000 2.081 91 R HA -0.143 4.202 4.340 0.009 0.000 0.235 91 R C 2.339 178.607 176.300 -0.053 0.000 1.131 91 R CA 1.262 57.077 56.100 -0.475 0.000 0.960 91 R CB -0.182 29.637 30.300 -0.802 0.000 0.856 91 R HN 0.355 nan 8.270 nan 0.000 0.436 92 K N -0.161 120.215 120.400 -0.041 0.000 2.025 92 K HA -0.091 4.235 4.320 0.009 0.000 0.207 92 K C 2.178 178.848 176.600 0.116 0.000 1.049 92 K CA 0.928 57.239 56.287 0.040 0.000 0.933 92 K CB -0.046 32.458 32.500 0.006 0.000 0.714 92 K HN -0.097 nan 8.250 nan 0.000 0.438 93 R N 1.240 121.794 120.500 0.091 0.000 2.083 93 R HA -0.095 4.250 4.340 0.009 0.000 0.237 93 R C 2.259 178.646 176.300 0.146 0.000 1.137 93 R CA 1.345 57.509 56.100 0.106 0.000 0.951 93 R CB -0.644 29.708 30.300 0.087 0.000 0.851 93 R HN 0.252 nan 8.270 nan 0.000 0.434 94 Q N -0.608 119.317 119.800 0.207 0.000 2.084 94 Q HA -0.168 4.177 4.340 0.009 0.000 0.202 94 Q C 2.071 178.206 176.000 0.224 0.000 0.978 94 Q CA 1.375 57.328 55.803 0.250 0.000 0.844 94 Q CB -0.395 28.599 28.738 0.426 0.000 0.898 94 Q HN 0.572 nan 8.270 nan 0.000 0.426 95 H N 0.634 119.811 119.070 0.178 0.000 2.389 95 H HA -0.079 4.481 4.556 0.007 0.000 0.299 95 H C 1.468 176.852 175.328 0.093 0.000 1.081 95 H CA 1.492 57.618 56.048 0.131 0.000 1.345 95 H CB 0.489 30.324 29.762 0.122 0.000 1.393 95 H HN 0.317 nan 8.280 nan 0.000 0.520 96 E N 0.456 120.744 120.200 0.147 0.000 2.051 96 E HA -0.186 4.169 4.350 0.009 0.000 0.192 96 E C 2.308 178.922 176.600 0.024 0.000 0.991 96 E CA 1.196 57.642 56.400 0.076 0.000 0.799 96 E CB -0.043 29.716 29.700 0.099 0.000 0.748 96 E HN 0.572 nan 8.360 nan 0.000 0.449 97 E N 0.706 120.934 120.200 0.047 0.000 2.077 97 E HA -0.216 4.139 4.350 0.009 0.000 0.193 97 E C 2.101 178.711 176.600 0.017 0.000 0.989 97 E CA 0.881 57.305 56.400 0.039 0.000 0.800 97 E CB -0.011 29.724 29.700 0.058 0.000 0.746 97 E HN 0.219 nan 8.360 nan 0.000 0.452 98 L N 0.868 122.083 121.223 -0.014 0.000 2.056 98 L HA -0.165 4.181 4.340 0.009 0.000 0.207 98 L C 2.613 179.473 176.870 -0.017 0.000 1.078 98 L CA 1.066 55.886 54.840 -0.033 0.000 0.749 98 L CB -0.443 41.568 42.059 -0.081 0.000 0.901 98 L HN 0.124 nan 8.230 nan 0.000 0.433 99 E N 0.277 120.421 120.200 -0.093 0.000 2.085 99 E HA -0.243 4.113 4.350 0.009 0.000 0.194 99 E C 2.335 178.976 176.600 0.068 0.000 0.994 99 E CA 1.246 57.647 56.400 0.002 0.000 0.801 99 E CB -0.159 29.505 29.700 -0.060 0.000 0.743 99 E HN 0.473 nan 8.360 nan 0.000 0.453 100 R N 0.623 121.144 120.500 0.035 0.000 2.073 100 R HA -0.097 4.249 4.340 0.009 0.000 0.234 100 R C 2.420 178.747 176.300 0.045 0.000 1.134 100 R CA 0.960 57.080 56.100 0.034 0.000 0.952 100 R CB -0.078 30.239 30.300 0.028 0.000 0.850 100 R HN -0.011 nan 8.270 nan 0.000 0.433 101 K N 0.193 120.631 120.400 0.064 0.000 2.026 101 K HA -0.156 4.170 4.320 0.009 0.000 0.208 101 K C 1.911 178.585 176.600 0.123 0.000 1.048 101 K CA 1.153 57.485 56.287 0.075 0.000 0.929 101 K CB -0.531 32.012 32.500 0.072 0.000 0.713 101 K HN 0.115 nan 8.250 nan 0.000 0.439 102 F N 2.084 122.023 119.950 -0.019 0.000 2.134 102 F HA -0.227 4.308 4.527 0.013 0.000 0.299 102 F C 2.665 178.463 175.800 -0.004 0.000 1.097 102 F CA 2.111 60.102 58.000 -0.015 0.000 1.264 102 F CB -0.635 38.349 39.000 -0.027 0.000 1.001 102 F HN 0.014 nan 8.300 nan 0.000 0.479 103 R N 0.704 121.120 120.500 -0.140 0.000 2.092 103 R HA -0.137 4.209 4.340 0.009 0.000 0.231 103 R C 2.144 178.361 176.300 -0.139 0.000 1.119 103 R CA 1.708 57.675 56.100 -0.221 0.000 0.970 103 R CB -1.669 28.571 30.300 -0.099 0.000 0.864 103 R HN 0.667 nan 8.270 nan 0.000 0.440 104 E N -0.055 120.111 120.200 -0.058 0.000 2.047 104 E HA -0.117 4.238 4.350 0.009 0.000 0.191 104 E C 2.027 178.613 176.600 -0.022 0.000 0.987 104 E CA 1.376 57.761 56.400 -0.026 0.000 0.799 104 E CB -0.185 29.517 29.700 0.002 0.000 0.752 104 E HN 0.275 nan 8.360 nan 0.000 0.449 105 V N 0.797 120.703 119.914 -0.012 0.000 2.343 105 V HA -0.225 3.901 4.120 0.009 0.000 0.247 105 V C 2.224 178.315 176.094 -0.005 0.000 1.051 105 V CA 1.615 63.920 62.300 0.009 0.000 1.036 105 V CB -0.197 31.654 31.823 0.048 0.000 0.654 105 V HN 0.387 nan 8.190 nan 0.000 0.451 106 M N -0.378 119.161 119.600 -0.102 0.000 2.254 106 M HA -0.106 4.380 4.480 0.009 0.000 0.265 106 M C 2.112 178.407 176.300 -0.008 0.000 1.066 106 M CA 1.832 57.091 55.300 -0.068 0.000 1.123 106 M CB -1.331 31.097 32.600 -0.286 0.000 1.388 106 M HN 0.355 nan 8.290 nan 0.000 0.425 107 K N 0.584 120.953 120.400 -0.052 0.000 2.097 107 K HA -0.221 4.104 4.320 0.009 0.000 0.206 107 K C 1.944 178.545 176.600 0.001 0.000 1.049 107 K CA 1.624 57.891 56.287 -0.033 0.000 0.933 107 K CB 0.083 32.560 32.500 -0.039 0.000 0.717 107 K HN 0.114 nan 8.250 nan 0.000 0.442 108 E N -0.361 119.855 120.200 0.027 0.000 2.107 108 E HA -0.203 4.153 4.350 0.009 0.000 0.191 108 E C 1.756 178.416 176.600 0.100 0.000 0.982 108 E CA 1.053 57.483 56.400 0.050 0.000 0.809 108 E CB -0.411 29.317 29.700 0.047 0.000 0.756 108 E HN 0.409 nan 8.360 nan 0.000 0.459 109 Y N 1.390 121.678 120.300 -0.022 0.000 2.097 109 Y HA -0.216 4.340 4.550 0.010 0.000 0.282 109 Y C 1.778 177.683 175.900 0.008 0.000 1.152 109 Y CA 2.139 60.232 58.100 -0.011 0.000 1.136 109 Y CB -0.731 37.712 38.460 -0.029 0.000 0.975 109 Y HN 0.098 nan 8.280 nan 0.000 0.498 110 N N 0.477 119.093 118.700 -0.140 0.000 2.069 110 N HA -0.195 4.551 4.740 0.009 0.000 0.191 110 N C 2.061 177.498 175.510 -0.123 0.000 1.031 110 N CA 1.749 54.675 53.050 -0.207 0.000 0.852 110 N CB -0.976 37.442 38.487 -0.116 0.000 1.018 110 N HN 0.505 nan 8.380 nan 0.000 0.423 111 A N 0.314 123.102 122.820 -0.052 0.000 1.917 111 A HA -0.170 4.156 4.320 0.009 0.000 0.219 111 A C 2.365 179.947 177.584 -0.003 0.000 1.182 111 A CA 2.239 54.263 52.037 -0.022 0.000 0.633 111 A CB -1.175 17.825 19.000 -0.000 0.000 0.819 111 A HN 0.361 nan 8.150 nan 0.000 0.448 112 T N -0.111 114.456 114.554 0.023 0.000 2.746 112 T HA -0.171 4.184 4.350 0.009 0.000 0.267 112 T C 2.055 176.812 174.700 0.095 0.000 1.039 112 T CA 1.705 63.862 62.100 0.094 0.000 1.142 112 T CB -0.239 68.722 68.868 0.156 0.000 0.866 112 T HN 0.632 nan 8.240 nan 0.000 0.444 113 Q N 0.601 120.394 119.800 -0.011 0.000 2.083 113 Q HA -0.080 4.266 4.340 0.009 0.000 0.198 113 Q C 2.574 178.549 176.000 -0.041 0.000 0.969 113 Q CA 1.049 56.831 55.803 -0.035 0.000 0.838 113 Q CB -0.168 28.459 28.738 -0.185 0.000 0.900 113 Q HN 0.603 nan 8.270 nan 0.000 0.436 114 Q N 0.441 120.207 119.800 -0.056 0.000 2.135 114 Q HA -0.198 4.148 4.340 0.009 0.000 0.204 114 Q C 1.437 177.413 176.000 -0.041 0.000 0.981 114 Q CA 1.319 57.092 55.803 -0.050 0.000 0.856 114 Q CB 0.075 28.786 28.738 -0.045 0.000 0.902 114 Q HN 0.348 nan 8.270 nan 0.000 0.425 115 D N -0.642 119.747 120.400 -0.018 0.000 2.123 115 D HA -0.141 4.505 4.640 0.009 0.000 0.200 115 D C 1.588 177.878 176.300 -0.017 0.000 0.976 115 D CA 0.803 54.799 54.000 -0.006 0.000 0.831 115 D CB -0.272 40.545 40.800 0.028 0.000 0.974 115 D HN 0.211 nan 8.370 nan 0.000 0.469 116 Y N 2.229 122.381 120.300 -0.248 0.000 2.128 116 Y HA -0.208 4.348 4.550 0.009 0.000 0.284 116 Y C 2.422 178.182 175.900 -0.234 0.000 1.154 116 Y CA 1.763 59.623 58.100 -0.399 0.000 1.149 116 Y CB -0.323 37.562 38.460 -0.959 0.000 0.976 116 Y HN -0.179 nan 8.280 nan 0.000 0.505 117 R N 0.601 120.965 120.500 -0.227 0.000 2.083 117 R HA -0.219 4.127 4.340 0.009 0.000 0.237 117 R C 2.498 178.678 176.300 -0.201 0.000 1.137 117 R CA 2.150 58.090 56.100 -0.267 0.000 0.951 117 R CB -0.368 29.842 30.300 -0.151 0.000 0.851 117 R HN 0.394 nan 8.270 nan 0.000 0.434 118 K N 0.128 120.453 120.400 -0.126 0.000 2.062 118 K HA -0.139 4.186 4.320 0.009 0.000 0.205 118 K C 2.150 178.697 176.600 -0.088 0.000 1.051 118 K CA 1.325 57.558 56.287 -0.089 0.000 0.941 118 K CB 0.031 32.497 32.500 -0.056 0.000 0.719 118 K HN 0.127 nan 8.250 nan 0.000 0.440 119 R N -0.048 120.403 120.500 -0.082 0.000 2.115 119 R HA -0.006 4.339 4.340 0.009 0.000 0.230 119 R C 2.265 178.511 176.300 -0.091 0.000 1.111 119 R CA 1.112 57.178 56.100 -0.057 0.000 0.976 119 R CB -0.175 30.120 30.300 -0.008 0.000 0.870 119 R HN 0.256 nan 8.270 nan 0.000 0.445 120 A N 0.695 123.401 122.820 -0.189 0.000 1.929 120 A HA -0.139 4.186 4.320 0.009 0.000 0.216 120 A C 2.053 179.547 177.584 -0.151 0.000 1.176 120 A CA 1.163 53.066 52.037 -0.223 0.000 0.628 120 A CB -0.275 18.447 19.000 -0.464 0.000 0.816 120 A HN 0.090 nan 8.150 nan 0.000 0.444 121 R N 0.372 120.788 120.500 -0.141 0.000 2.083 121 R HA -0.105 4.240 4.340 0.009 0.000 0.237 121 R C 2.025 178.286 176.300 -0.065 0.000 1.137 121 R CA 2.171 58.215 56.100 -0.094 0.000 0.951 121 R CB -0.409 29.840 30.300 -0.085 0.000 0.851 121 R HN 0.552 nan 8.270 nan 0.000 0.434 122 K N -0.550 119.815 120.400 -0.058 0.000 2.009 122 K HA -0.210 4.115 4.320 0.009 0.000 0.210 122 K C 2.198 178.778 176.600 -0.033 0.000 1.049 122 K CA 1.742 58.006 56.287 -0.039 0.000 0.929 122 K CB -0.253 32.228 32.500 -0.032 0.000 0.714 122 K HN -0.028 nan 8.250 nan 0.000 0.440 123 R N 1.854 122.332 120.500 -0.037 0.000 2.094 123 R HA -0.175 4.170 4.340 0.009 0.000 0.239 123 R C 1.853 178.136 176.300 -0.030 0.000 1.137 123 R CA 1.981 58.064 56.100 -0.028 0.000 0.943 123 R CB -0.965 29.318 30.300 -0.029 0.000 0.850 123 R HN 0.311 nan 8.270 nan 0.000 0.433 124 N N 0.242 118.918 118.700 -0.041 0.000 2.137 124 N HA -0.195 4.550 4.740 0.009 0.000 0.190 124 N C 1.520 177.014 175.510 -0.026 0.000 1.017 124 N CA 1.703 54.732 53.050 -0.035 0.000 0.859 124 N CB -0.076 38.382 38.487 -0.047 0.000 1.002 124 N HN 0.344 nan 8.380 nan 0.000 0.428 125 L N 0.576 121.782 121.223 -0.027 0.000 2.551 125 L HA 0.035 4.380 4.340 0.009 0.000 0.228 125 L C 0.939 177.800 176.870 -0.016 0.000 1.153 125 L CA 0.282 55.109 54.840 -0.021 0.000 0.851 125 L CB -0.126 41.919 42.059 -0.023 0.000 0.959 125 L HN 0.187 nan 8.230 nan 0.000 0.451 126 E N 0.000 120.191 120.200 -0.015 0.000 2.725 126 E HA 0.000 4.355 4.350 0.009 0.000 0.291 126 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 126 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440