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 1ngk_1_L DATA FIRST_RESID 2 DATA SEQUENCE PKSFYDAVGG AKTFDAIVSR FYAQVAEDEV LRRVYPEDDL AGAEERLRMF DATA SEQUENCE LEQYWGGPRT YSEQRGHPRL RMRHAPFRIS LIERDAWLRC MHTAVASIDS DATA SEQUENCE ETLDDEHRRE LLDYLEMAAH SLVNSPF 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.309 177.300 0.015 0.000 1.155 2 P CA 0.000 63.091 63.100 -0.016 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 K N 0.565 120.991 120.400 0.044 0.000 2.214 3 K HA 0.224 4.543 4.320 -0.003 0.000 0.210 3 K C 0.950 177.613 176.600 0.106 0.000 1.036 3 K CA 1.010 57.335 56.287 0.064 0.000 0.958 3 K CB -0.037 32.496 32.500 0.055 0.000 0.973 3 K HN 0.374 nan 8.250 nan 0.000 0.466 4 S N 0.344 116.123 115.700 0.133 0.000 2.576 4 S HA -0.035 4.433 4.470 -0.003 0.000 0.272 4 S C 1.125 175.890 174.600 0.275 0.000 1.352 4 S CA -0.377 57.945 58.200 0.203 0.000 1.021 4 S CB 0.204 63.532 63.200 0.213 0.000 0.887 4 S HN 0.272 nan 8.310 nan 0.000 0.542 5 F N 1.829 121.919 119.950 0.234 0.000 2.120 5 F HA -0.167 4.359 4.527 -0.002 0.000 0.300 5 F C 2.091 178.055 175.800 0.273 0.000 1.095 5 F CA 2.053 60.229 58.000 0.293 0.000 1.249 5 F CB -0.525 38.719 39.000 0.407 0.000 0.995 5 F HN 0.845 nan 8.300 nan 0.000 0.480 6 Y N 1.242 121.826 120.300 0.475 0.000 2.128 6 Y HA -0.295 4.254 4.550 -0.002 0.000 0.284 6 Y C 2.267 178.292 175.900 0.209 0.000 1.154 6 Y CA 2.243 60.586 58.100 0.406 0.000 1.149 6 Y CB -0.693 37.907 38.460 0.232 0.000 0.976 6 Y HN 0.076 nan 8.280 nan 0.000 0.505 7 D N -0.026 120.493 120.400 0.198 0.000 2.123 7 D HA -0.128 4.511 4.640 -0.003 0.000 0.200 7 D C 2.308 178.545 176.300 -0.106 0.000 0.976 7 D CA 1.314 55.330 54.000 0.026 0.000 0.831 7 D CB -0.582 40.274 40.800 0.095 0.000 0.974 7 D HN 0.479 nan 8.370 nan 0.000 0.469 8 A N 0.934 123.669 122.820 -0.143 0.000 1.986 8 A HA -0.166 4.153 4.320 -0.003 0.000 0.220 8 A C 2.293 179.588 177.584 -0.481 0.000 1.171 8 A CA 1.998 53.837 52.037 -0.331 0.000 0.640 8 A CB -0.534 18.203 19.000 -0.437 0.000 0.811 8 A HN 0.271 nan 8.150 nan 0.000 0.451 9 V N -4.802 114.838 119.914 -0.457 0.000 3.647 9 V HA 0.581 4.700 4.120 -0.003 0.000 0.279 9 V C 1.230 177.134 176.094 -0.317 0.000 1.314 9 V CA 0.824 62.852 62.300 -0.453 0.000 1.125 9 V CB -0.482 31.046 31.823 -0.492 0.000 0.907 9 V HN 1.487 nan 8.190 nan 0.000 0.434 10 G N -1.258 107.383 108.800 -0.265 0.000 2.168 10 G HA2 0.179 4.137 3.960 -0.003 0.000 0.197 10 G HA3 0.179 4.137 3.960 -0.003 0.000 0.197 10 G C 1.200 175.951 174.900 -0.249 0.000 0.997 10 G CA 0.167 45.139 45.100 -0.214 0.000 0.658 10 G HN 1.970 nan 8.290 nan 0.000 0.513 11 G N 0.222 108.760 108.800 -0.438 0.000 2.574 11 G HA2 0.116 4.075 3.960 -0.003 0.000 0.282 11 G HA3 0.116 4.075 3.960 -0.003 0.000 0.282 11 G C 1.685 176.352 174.900 -0.389 0.000 1.257 11 G CA 2.288 46.802 45.100 -0.976 0.000 0.956 11 G HN 1.926 nan 8.290 nan 0.000 0.560 12 A N -0.478 122.280 122.820 -0.104 0.000 1.940 12 A HA -0.218 4.101 4.320 -0.003 0.000 0.221 12 A C 2.334 180.005 177.584 0.143 0.000 1.190 12 A CA 3.256 55.421 52.037 0.213 0.000 0.647 12 A CB -0.631 18.512 19.000 0.238 0.000 0.821 12 A HN 1.089 nan 8.150 nan 0.000 0.457 13 K N -1.467 118.960 120.400 0.046 0.000 2.057 13 K HA -0.141 4.177 4.320 -0.003 0.000 0.207 13 K C 2.063 178.666 176.600 0.004 0.000 1.049 13 K CA 1.872 58.172 56.287 0.023 0.000 0.931 13 K CB -0.301 32.191 32.500 -0.014 0.000 0.714 13 K HN 0.479 nan 8.250 nan 0.000 0.440 14 T N 0.249 114.770 114.554 -0.054 0.000 2.770 14 T HA -0.055 4.294 4.350 -0.003 0.000 0.263 14 T C 1.468 176.081 174.700 -0.145 0.000 1.039 14 T CA 1.280 63.286 62.100 -0.157 0.000 1.142 14 T CB -0.267 68.418 68.868 -0.305 0.000 0.868 14 T HN 0.158 nan 8.240 nan 0.000 0.435 15 F N 1.506 121.461 119.950 0.008 0.000 2.186 15 F HA -0.038 4.488 4.527 -0.002 0.000 0.299 15 F C 2.273 178.136 175.800 0.106 0.000 1.090 15 F CA 1.119 59.173 58.000 0.091 0.000 1.307 15 F CB -0.319 38.788 39.000 0.179 0.000 1.019 15 F HN 0.178 nan 8.300 nan 0.000 0.489 16 D N 0.102 120.649 120.400 0.245 0.000 2.117 16 D HA -0.173 4.466 4.640 -0.003 0.000 0.197 16 D C 2.175 178.547 176.300 0.119 0.000 0.987 16 D CA 1.332 55.435 54.000 0.172 0.000 0.829 16 D CB -0.135 40.743 40.800 0.130 0.000 0.961 16 D HN 0.148 nan 8.370 nan 0.000 0.460 17 A N 0.060 122.922 122.820 0.069 0.000 1.898 17 A HA -0.053 4.265 4.320 -0.003 0.000 0.216 17 A C 2.409 180.020 177.584 0.044 0.000 1.181 17 A CA 1.125 53.183 52.037 0.036 0.000 0.620 17 A CB -0.738 18.257 19.000 -0.008 0.000 0.819 17 A HN 0.373 nan 8.150 nan 0.000 0.442 18 I N -0.615 119.972 120.570 0.028 0.000 2.113 18 I HA -0.213 3.955 4.170 -0.003 0.000 0.238 18 I C 2.393 178.593 176.117 0.138 0.000 1.070 18 I CA 1.290 62.613 61.300 0.037 0.000 1.332 18 I CB -0.428 37.551 38.000 -0.035 0.000 1.044 18 I HN 0.148 nan 8.210 nan 0.000 0.402 19 V N 0.014 120.048 119.914 0.201 0.000 2.295 19 V HA -0.301 3.817 4.120 -0.003 0.000 0.246 19 V C 2.641 178.944 176.094 0.348 0.000 1.049 19 V CA 2.245 64.732 62.300 0.312 0.000 1.024 19 V CB -0.592 31.425 31.823 0.323 0.000 0.648 19 V HN 0.497 nan 8.190 nan 0.000 0.447 20 S N -0.323 115.508 115.700 0.219 0.000 2.370 20 S HA -0.262 4.206 4.470 -0.003 0.000 0.226 20 S C 2.173 176.859 174.600 0.143 0.000 1.033 20 S CA 1.959 60.258 58.200 0.165 0.000 1.011 20 S CB -0.236 63.024 63.200 0.100 0.000 0.852 20 S HN 0.575 nan 8.310 nan 0.000 0.457 21 R N -0.742 119.828 120.500 0.116 0.000 2.090 21 R HA 0.045 4.383 4.340 -0.003 0.000 0.228 21 R C 2.079 178.408 176.300 0.048 0.000 1.110 21 R CA 1.462 57.599 56.100 0.062 0.000 0.973 21 R CB -0.611 29.713 30.300 0.039 0.000 0.869 21 R HN 0.529 nan 8.270 nan 0.000 0.440 22 F N 0.435 120.354 119.950 -0.052 0.000 2.065 22 F HA -0.308 4.217 4.527 -0.003 0.000 0.298 22 F C 1.706 177.382 175.800 -0.208 0.000 1.112 22 F CA 1.621 59.522 58.000 -0.165 0.000 1.212 22 F CB -0.526 38.363 39.000 -0.184 0.000 0.975 22 F HN -0.025 nan 8.300 nan 0.000 0.476 23 Y N -0.005 120.183 120.300 -0.187 0.000 2.352 23 Y HA -0.094 4.455 4.550 -0.003 0.000 0.292 23 Y C 2.495 178.215 175.900 -0.301 0.000 1.136 23 Y CA 1.146 59.051 58.100 -0.325 0.000 1.227 23 Y CB -0.813 37.588 38.460 -0.099 0.000 0.991 23 Y HN 0.207 nan 8.280 nan 0.000 0.545 24 A N -0.402 122.368 122.820 -0.083 0.000 1.898 24 A HA -0.184 4.135 4.320 -0.003 0.000 0.216 24 A C 2.122 179.596 177.584 -0.183 0.000 1.181 24 A CA 1.342 53.321 52.037 -0.097 0.000 0.620 24 A CB -0.386 18.586 19.000 -0.046 0.000 0.819 24 A HN 0.312 nan 8.150 nan 0.000 0.442 25 Q N -0.203 119.440 119.800 -0.262 0.000 2.084 25 Q HA -0.099 4.240 4.340 -0.003 0.000 0.202 25 Q C 2.329 178.093 176.000 -0.394 0.000 0.978 25 Q CA 1.506 57.133 55.803 -0.294 0.000 0.844 25 Q CB -0.835 27.727 28.738 -0.293 0.000 0.898 25 Q HN 0.469 nan 8.270 nan 0.000 0.426 26 V N 1.434 120.958 119.914 -0.651 0.000 2.332 26 V HA -0.282 3.836 4.120 -0.003 0.000 0.248 26 V C 2.379 178.246 176.094 -0.378 0.000 1.055 26 V CA 1.861 63.754 62.300 -0.679 0.000 1.038 26 V CB -1.073 30.038 31.823 -1.186 0.000 0.651 26 V HN 0.347 nan 8.190 nan 0.000 0.450 27 A N -0.087 122.560 122.820 -0.289 0.000 2.019 27 A HA -0.212 4.107 4.320 -0.003 0.000 0.219 27 A C 1.920 179.436 177.584 -0.114 0.000 1.164 27 A CA 1.753 53.698 52.037 -0.153 0.000 0.644 27 A CB -0.357 18.584 19.000 -0.097 0.000 0.805 27 A HN 0.726 nan 8.150 nan 0.000 0.449 28 E N -0.198 119.923 120.200 -0.130 0.000 2.463 28 E HA 0.071 4.419 4.350 -0.003 0.000 0.193 28 E C -0.363 176.185 176.600 -0.088 0.000 1.041 28 E CA -0.279 56.067 56.400 -0.091 0.000 0.879 28 E CB 0.242 29.894 29.700 -0.080 0.000 0.997 28 E HN 0.504 nan 8.360 nan 0.000 0.478 29 D N 2.264 122.595 120.400 -0.115 0.000 2.280 29 D HA -0.038 4.600 4.640 -0.003 0.000 0.243 29 D C 1.104 177.377 176.300 -0.045 0.000 1.129 29 D CA -0.022 53.926 54.000 -0.087 0.000 0.848 29 D CB 1.141 41.867 40.800 -0.122 0.000 1.107 29 D HN 0.086 nan 8.370 nan 0.000 0.471 30 E N 3.278 123.465 120.200 -0.021 0.000 2.204 30 E HA -0.112 4.236 4.350 -0.003 0.000 0.194 30 E C 1.390 178.000 176.600 0.016 0.000 0.989 30 E CA 0.824 57.223 56.400 -0.002 0.000 0.824 30 E CB -0.160 29.541 29.700 0.002 0.000 0.756 30 E HN 0.313 nan 8.360 nan 0.000 0.477 31 V N 1.531 121.458 119.914 0.023 0.000 2.302 31 V HA -0.155 3.964 4.120 -0.003 0.000 0.243 31 V C 2.643 178.775 176.094 0.063 0.000 1.036 31 V CA 1.343 63.671 62.300 0.048 0.000 1.020 31 V CB -0.440 31.419 31.823 0.060 0.000 0.657 31 V HN 0.164 nan 8.190 nan 0.000 0.453 32 L N 0.442 121.698 121.223 0.054 0.000 2.270 32 L HA -0.038 4.300 4.340 -0.003 0.000 0.210 32 L C 2.707 179.643 176.870 0.110 0.000 1.104 32 L CA 1.012 55.916 54.840 0.108 0.000 0.804 32 L CB -0.592 41.517 42.059 0.083 0.000 0.937 32 L HN 0.410 nan 8.230 nan 0.000 0.450 33 R N 0.054 120.567 120.500 0.022 0.000 2.193 33 R HA -0.103 4.236 4.340 -0.003 0.000 0.229 33 R C 1.767 178.115 176.300 0.079 0.000 1.110 33 R CA 0.848 56.961 56.100 0.023 0.000 0.988 33 R CB -0.321 29.969 30.300 -0.016 0.000 0.871 33 R HN 0.206 nan 8.270 nan 0.000 0.458 34 R N 0.719 121.268 120.500 0.082 0.000 2.297 34 R HA 0.116 4.454 4.340 -0.003 0.000 0.197 34 R C 1.746 178.111 176.300 0.108 0.000 0.943 34 R CA 0.432 56.584 56.100 0.087 0.000 1.038 34 R CB 0.139 30.481 30.300 0.070 0.000 0.957 34 R HN 0.189 nan 8.270 nan 0.000 0.484 35 V N -0.393 119.594 119.914 0.122 0.000 2.492 35 V HA -0.004 4.114 4.120 -0.003 0.000 0.241 35 V C 0.486 176.546 176.094 -0.056 0.000 1.041 35 V CA 0.550 62.876 62.300 0.043 0.000 1.057 35 V CB -0.328 31.481 31.823 -0.023 0.000 0.711 35 V HN 0.026 nan 8.190 nan 0.000 0.468 36 Y N 1.310 121.562 120.300 -0.079 0.000 2.544 36 Y HA 0.252 4.800 4.550 -0.002 0.000 0.330 36 Y C -1.938 173.994 175.900 0.053 0.000 1.136 36 Y CA -2.593 55.484 58.100 -0.039 0.000 1.417 36 Y CB -0.637 37.852 38.460 0.049 0.000 1.229 36 Y HN 0.125 nan 8.280 nan 0.000 0.532 37 P HA -0.083 nan 4.420 nan 0.000 0.258 37 P C 0.434 177.836 177.300 0.169 0.000 1.187 37 P CA 0.380 63.591 63.100 0.184 0.000 0.767 37 P CB 0.553 32.364 31.700 0.184 0.000 0.770 38 E N 3.206 123.485 120.200 0.132 0.000 2.209 38 E HA -0.238 4.110 4.350 -0.003 0.000 0.196 38 E C 0.872 177.525 176.600 0.088 0.000 0.993 38 E CA 1.690 58.153 56.400 0.104 0.000 0.819 38 E CB -0.681 29.066 29.700 0.078 0.000 0.745 38 E HN 0.402 nan 8.360 nan 0.000 0.477 39 D N -0.639 119.812 120.400 0.085 0.000 2.328 39 D HA -0.012 4.627 4.640 -0.003 0.000 0.221 39 D C 0.066 176.406 176.300 0.067 0.000 1.072 39 D CA 0.184 54.223 54.000 0.066 0.000 0.850 39 D CB 0.089 40.923 40.800 0.057 0.000 0.922 39 D HN 0.173 nan 8.370 nan 0.000 0.516 40 D N -0.429 120.023 120.400 0.087 0.000 2.822 40 D HA 0.150 4.789 4.640 -0.003 0.000 0.327 40 D C 1.444 177.796 176.300 0.088 0.000 1.577 40 D CA -0.210 53.840 54.000 0.083 0.000 0.785 40 D CB -0.081 40.777 40.800 0.097 0.000 1.199 40 D HN 0.041 nan 8.370 nan 0.000 0.443 41 L N 0.041 121.310 121.223 0.077 0.000 2.093 41 L HA 0.003 4.341 4.340 -0.003 0.000 0.208 41 L C 2.474 179.294 176.870 -0.084 0.000 1.085 41 L CA 1.409 56.281 54.840 0.054 0.000 0.755 41 L CB -0.267 41.835 42.059 0.072 0.000 0.904 41 L HN 0.136 nan 8.230 nan 0.000 0.435 42 A N 0.382 123.175 122.820 -0.046 0.000 1.877 42 A HA -0.141 4.178 4.320 -0.003 0.000 0.216 42 A C 2.404 179.947 177.584 -0.067 0.000 1.186 42 A CA 1.786 53.784 52.037 -0.065 0.000 0.620 42 A CB -1.341 17.647 19.000 -0.019 0.000 0.822 42 A HN 0.428 nan 8.150 nan 0.000 0.443 43 G N -0.588 108.202 108.800 -0.017 0.000 2.442 43 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.219 43 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.219 43 G C 1.728 176.637 174.900 0.015 0.000 1.141 43 G CA 1.576 46.682 45.100 0.011 0.000 0.763 43 G HN 0.810 nan 8.290 nan 0.000 0.554 44 A N 0.666 123.486 122.820 0.001 0.000 1.877 44 A HA -0.041 4.278 4.320 -0.003 0.000 0.216 44 A C 2.162 179.685 177.584 -0.102 0.000 1.186 44 A CA 2.012 54.089 52.037 0.067 0.000 0.620 44 A CB -0.533 18.628 19.000 0.268 0.000 0.822 44 A HN 0.461 nan 8.150 nan 0.000 0.443 45 E N -0.383 119.469 120.200 -0.580 0.000 2.077 45 E HA -0.265 4.083 4.350 -0.003 0.000 0.193 45 E C 2.037 178.597 176.600 -0.067 0.000 0.989 45 E CA 1.442 57.490 56.400 -0.586 0.000 0.800 45 E CB -0.160 29.154 29.700 -0.643 0.000 0.746 45 E HN 0.757 nan 8.360 nan 0.000 0.452 46 E N 0.269 120.451 120.200 -0.030 0.000 2.051 46 E HA -0.220 4.128 4.350 -0.003 0.000 0.192 46 E C 2.226 178.915 176.600 0.149 0.000 0.991 46 E CA 1.094 57.533 56.400 0.066 0.000 0.799 46 E CB 0.064 29.794 29.700 0.049 0.000 0.748 46 E HN 0.167 nan 8.360 nan 0.000 0.449 47 R N -0.059 120.542 120.500 0.168 0.000 2.092 47 R HA -0.132 4.206 4.340 -0.003 0.000 0.231 47 R C 2.524 179.048 176.300 0.373 0.000 1.119 47 R CA 1.031 57.300 56.100 0.282 0.000 0.970 47 R CB -0.329 30.124 30.300 0.255 0.000 0.864 47 R HN 0.229 nan 8.270 nan 0.000 0.440 48 L N 1.212 122.636 121.223 0.335 0.000 2.056 48 L HA -0.126 4.213 4.340 -0.003 0.000 0.207 48 L C 2.407 179.503 176.870 0.376 0.000 1.078 48 L CA 1.678 56.754 54.840 0.394 0.000 0.749 48 L CB -0.467 41.881 42.059 0.482 0.000 0.901 48 L HN -0.017 nan 8.230 nan 0.000 0.433 49 R N -0.816 119.871 120.500 0.311 0.000 2.082 49 R HA -0.202 4.136 4.340 -0.003 0.000 0.234 49 R C 2.286 178.725 176.300 0.232 0.000 1.136 49 R CA 2.381 58.652 56.100 0.285 0.000 0.935 49 R CB -0.356 30.085 30.300 0.235 0.000 0.842 49 R HN 0.370 nan 8.270 nan 0.000 0.430 50 M N -0.318 119.427 119.600 0.242 0.000 2.089 50 M HA -0.235 4.243 4.480 -0.003 0.000 0.257 50 M C 2.212 178.639 176.300 0.211 0.000 1.071 50 M CA 1.975 57.421 55.300 0.243 0.000 1.096 50 M CB -0.552 32.246 32.600 0.329 0.000 1.330 50 M HN 0.245 nan 8.290 nan 0.000 0.403 51 F N 1.185 121.175 119.950 0.067 0.000 2.095 51 F HA -0.203 4.322 4.527 -0.003 0.000 0.298 51 F C 1.903 177.620 175.800 -0.139 0.000 1.104 51 F CA 1.649 59.439 58.000 -0.350 0.000 1.232 51 F CB -0.349 38.310 39.000 -0.569 0.000 0.987 51 F HN -0.031 nan 8.300 nan 0.000 0.475 52 L N 0.094 121.259 121.223 -0.097 0.000 2.056 52 L HA -0.189 4.149 4.340 -0.003 0.000 0.207 52 L C 2.487 179.172 176.870 -0.308 0.000 1.078 52 L CA 1.596 56.397 54.840 -0.065 0.000 0.749 52 L CB -0.800 41.506 42.059 0.412 0.000 0.901 52 L HN 0.191 nan 8.230 nan 0.000 0.433 53 E N -0.250 119.728 120.200 -0.370 0.000 2.070 53 E HA -0.338 4.011 4.350 -0.003 0.000 0.197 53 E C 2.138 178.476 176.600 -0.438 0.000 1.004 53 E CA 1.727 57.841 56.400 -0.476 0.000 0.805 53 E CB -0.113 29.471 29.700 -0.194 0.000 0.744 53 E HN 0.491 nan 8.360 nan 0.000 0.451 54 Q N 0.045 119.631 119.800 -0.358 0.000 2.046 54 Q HA -0.222 4.116 4.340 -0.003 0.000 0.200 54 Q C 2.111 177.850 176.000 -0.435 0.000 0.975 54 Q CA 1.360 56.958 55.803 -0.343 0.000 0.836 54 Q CB -0.263 28.344 28.738 -0.219 0.000 0.896 54 Q HN 0.358 nan 8.270 nan 0.000 0.428 55 Y N -0.600 119.236 120.300 -0.773 0.000 2.207 55 Y HA -0.231 4.318 4.550 -0.003 0.000 0.287 55 Y C 0.664 176.069 175.900 -0.825 0.000 1.156 55 Y CA 1.769 59.293 58.100 -0.959 0.000 1.182 55 Y CB -0.177 37.427 38.460 -1.426 0.000 0.979 55 Y HN 0.215 nan 8.280 nan 0.000 0.521 56 W N 0.146 121.221 121.300 -0.374 0.000 3.400 56 W HA 0.356 5.015 4.660 -0.002 0.000 0.347 56 W C 1.353 177.821 176.519 -0.085 0.000 1.218 56 W CA 0.521 57.722 57.345 -0.239 0.000 1.837 56 W CB 0.244 29.741 29.460 0.062 0.000 1.067 56 W HN 0.253 nan 8.180 nan 0.000 0.701 57 G N -0.153 108.590 108.800 -0.094 0.000 2.157 57 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.239 57 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.239 57 G C 0.667 175.461 174.900 -0.176 0.000 0.982 57 G CA -0.338 44.714 45.100 -0.079 0.000 0.650 57 G HN 0.515 nan 8.290 nan 0.000 0.527 58 G N 0.229 108.741 108.800 -0.480 0.000 2.582 58 G HA2 0.637 4.595 3.960 -0.003 0.000 0.232 58 G HA3 0.637 4.595 3.960 -0.003 0.000 0.232 58 G C -2.004 172.548 174.900 -0.580 0.000 1.458 58 G CA -0.469 43.984 45.100 -1.078 0.000 1.062 58 G HN 0.255 nan 8.290 nan 0.000 0.566 59 P HA 0.140 nan 4.420 nan 0.000 0.264 59 P C 0.167 177.365 177.300 -0.170 0.000 1.183 59 P CA 0.173 63.125 63.100 -0.245 0.000 0.763 59 P CB 0.504 32.105 31.700 -0.165 0.000 0.807 60 R N 1.692 122.133 120.500 -0.099 0.000 2.480 60 R HA 0.070 4.409 4.340 -0.003 0.000 0.277 60 R C 0.853 177.160 176.300 0.012 0.000 1.008 60 R CA 0.191 56.263 56.100 -0.047 0.000 1.090 60 R CB -0.435 29.837 30.300 -0.048 0.000 1.234 60 R HN 0.511 nan 8.270 nan 0.000 0.549 61 T N 0.265 114.827 114.554 0.014 0.000 2.833 61 T HA -0.216 4.132 4.350 -0.003 0.000 0.269 61 T C 1.418 176.155 174.700 0.061 0.000 1.054 61 T CA 1.175 63.293 62.100 0.030 0.000 1.135 61 T CB -0.285 68.599 68.868 0.027 0.000 0.869 61 T HN 0.372 nan 8.240 nan 0.000 0.466 62 Y N 2.911 123.221 120.300 0.017 0.000 2.053 62 Y HA -0.285 4.263 4.550 -0.003 0.000 0.277 62 Y C 2.780 178.726 175.900 0.077 0.000 1.159 62 Y CA 2.049 60.190 58.100 0.069 0.000 1.125 62 Y CB -0.547 37.982 38.460 0.114 0.000 0.969 62 Y HN 0.315 nan 8.280 nan 0.000 0.492 63 S N -0.566 115.271 115.700 0.227 0.000 2.382 63 S HA -0.219 4.249 4.470 -0.003 0.000 0.228 63 S C 1.745 176.367 174.600 0.036 0.000 1.027 63 S CA 1.397 59.692 58.200 0.158 0.000 0.991 63 S CB -0.642 62.666 63.200 0.180 0.000 0.823 63 S HN 0.665 nan 8.310 nan 0.000 0.469 64 E N 0.809 121.018 120.200 0.015 0.000 2.085 64 E HA -0.130 4.219 4.350 -0.003 0.000 0.194 64 E C 2.463 179.037 176.600 -0.043 0.000 0.994 64 E CA 1.396 57.792 56.400 -0.007 0.000 0.801 64 E CB -0.084 29.614 29.700 -0.004 0.000 0.743 64 E HN 0.486 nan 8.360 nan 0.000 0.453 65 Q N -0.467 119.280 119.800 -0.087 0.000 2.212 65 Q HA 0.045 4.383 4.340 -0.003 0.000 0.199 65 Q C 1.692 177.594 176.000 -0.164 0.000 0.950 65 Q CA 0.883 56.617 55.803 -0.114 0.000 0.863 65 Q CB 0.480 29.149 28.738 -0.116 0.000 0.944 65 Q HN 0.184 nan 8.270 nan 0.000 0.465 66 R N -0.997 119.340 120.500 -0.271 0.000 2.469 66 R HA 0.333 4.671 4.340 -0.003 0.000 0.250 66 R C 0.833 177.045 176.300 -0.147 0.000 0.909 66 R CA 0.675 56.591 56.100 -0.306 0.000 1.050 66 R CB 1.131 31.014 30.300 -0.694 0.000 1.256 66 R HN 0.202 nan 8.270 nan 0.000 0.550 67 G N 1.658 110.425 108.800 -0.056 0.000 2.660 67 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.215 67 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.215 67 G C -0.869 174.202 174.900 0.285 0.000 1.345 67 G CA -0.520 44.627 45.100 0.079 0.000 0.877 67 G HN 0.307 nan 8.290 nan 0.000 0.549 68 H N 1.288 120.423 119.070 0.109 0.000 2.972 68 H HA 0.258 4.813 4.556 -0.003 0.000 0.343 68 H C -0.876 174.592 175.328 0.233 0.000 1.054 68 H CA -0.628 55.514 56.048 0.156 0.000 1.412 68 H CB -0.175 29.644 29.762 0.094 0.000 1.385 68 H HN 0.201 nan 8.280 nan 0.000 0.600 69 P HA -0.177 nan 4.420 nan 0.000 0.216 69 P C 0.121 177.532 177.300 0.185 0.000 1.157 69 P CA 1.609 64.910 63.100 0.336 0.000 0.880 69 P CB 0.178 32.021 31.700 0.239 0.000 0.791 70 R N -1.776 118.812 120.500 0.148 0.000 3.225 70 R HA -0.188 4.151 4.340 -0.003 0.000 0.245 70 R C 1.001 177.329 176.300 0.047 0.000 0.928 70 R CA -0.281 55.871 56.100 0.087 0.000 0.632 70 R CB -1.958 28.392 30.300 0.083 0.000 1.038 70 R HN 0.291 nan 8.270 nan 0.000 0.461 71 L N -0.424 120.801 121.223 0.004 0.000 2.131 71 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 71 L C 2.599 179.538 176.870 0.115 0.000 1.092 71 L CA 1.435 56.286 54.840 0.018 0.000 0.759 71 L CB -0.327 41.639 42.059 -0.156 0.000 0.903 71 L HN 0.388 nan 8.230 nan 0.000 0.435 72 R N -0.637 119.870 120.500 0.011 0.000 2.091 72 R HA -0.155 4.184 4.340 -0.003 0.000 0.238 72 R C 2.199 178.519 176.300 0.034 0.000 1.136 72 R CA 1.237 57.337 56.100 -0.000 0.000 0.959 72 R CB -0.186 30.090 30.300 -0.039 0.000 0.856 72 R HN 0.291 nan 8.270 nan 0.000 0.437 73 M N 0.065 119.678 119.600 0.022 0.000 2.254 73 M HA -0.059 4.419 4.480 -0.003 0.000 0.265 73 M C 1.935 178.230 176.300 -0.008 0.000 1.066 73 M CA 1.274 56.574 55.300 -0.001 0.000 1.123 73 M CB -0.622 31.974 32.600 -0.007 0.000 1.388 73 M HN -0.049 nan 8.290 nan 0.000 0.425 74 R N -0.508 119.999 120.500 0.012 0.000 2.120 74 R HA -0.117 4.221 4.340 -0.003 0.000 0.234 74 R C 1.554 177.784 176.300 -0.117 0.000 1.123 74 R CA 1.305 57.369 56.100 -0.059 0.000 0.975 74 R CB -1.084 29.161 30.300 -0.092 0.000 0.866 74 R HN 0.527 nan 8.270 nan 0.000 0.446 75 H N -0.632 118.459 119.070 0.034 0.000 2.551 75 H HA 0.298 4.853 4.556 -0.003 0.000 0.271 75 H C 1.624 176.979 175.328 0.045 0.000 0.984 75 H CA 0.515 56.641 56.048 0.131 0.000 1.164 75 H CB 0.296 30.068 29.762 0.017 0.000 1.437 75 H HN 0.192 nan 8.280 nan 0.000 0.550 76 A N 1.616 124.444 122.820 0.015 0.000 1.940 76 A HA -0.087 4.231 4.320 -0.003 0.000 0.219 76 A C -0.185 177.289 177.584 -0.184 0.000 1.176 76 A CA 1.052 53.050 52.037 -0.065 0.000 0.631 76 A CB -1.162 17.794 19.000 -0.073 0.000 0.814 76 A HN 0.293 nan 8.150 nan 0.000 0.446 77 P HA 0.007 nan 4.420 nan 0.000 0.231 77 P C -0.369 176.490 177.300 -0.734 0.000 1.158 77 P CA 0.799 63.497 63.100 -0.670 0.000 0.763 77 P CB -0.110 30.970 31.700 -1.033 0.000 0.805 78 F N -1.157 118.774 119.950 -0.031 0.000 2.532 78 F HA 0.423 4.949 4.527 -0.002 0.000 0.321 78 F C 0.982 176.772 175.800 -0.015 0.000 1.089 78 F CA -1.253 56.733 58.000 -0.023 0.000 0.926 78 F CB 1.549 40.525 39.000 -0.039 0.000 1.168 78 F HN -0.560 nan 8.300 nan 0.000 0.459 79 R N 3.348 123.957 120.500 0.181 0.000 2.308 79 R HA 0.412 4.750 4.340 -0.003 0.000 0.325 79 R C -0.940 175.415 176.300 0.091 0.000 1.161 79 R CA -0.161 55.998 56.100 0.098 0.000 1.022 79 R CB 0.263 30.623 30.300 0.101 0.000 1.091 79 R HN 0.617 nan 8.270 nan 0.000 0.497 80 I N 2.963 123.562 120.570 0.048 0.000 2.337 80 I HA 0.073 4.241 4.170 -0.003 0.000 0.285 80 I C 0.805 176.912 176.117 -0.015 0.000 1.041 80 I CA -0.191 61.119 61.300 0.017 0.000 1.199 80 I CB 1.132 39.117 38.000 -0.025 0.000 1.370 80 I HN 0.512 nan 8.210 nan 0.000 0.470 81 S N 5.369 121.078 115.700 0.015 0.000 2.745 81 S HA 0.395 4.863 4.470 -0.003 0.000 0.292 81 S C 0.989 175.606 174.600 0.029 0.000 1.127 81 S CA -0.708 57.497 58.200 0.008 0.000 1.007 81 S CB 1.338 64.564 63.200 0.044 0.000 1.165 81 S HN 0.404 nan 8.310 nan 0.000 0.544 82 L N 0.649 121.896 121.223 0.040 0.000 2.129 82 L HA -0.053 4.285 4.340 -0.003 0.000 0.212 82 L C 2.250 179.165 176.870 0.074 0.000 1.087 82 L CA 1.390 56.267 54.840 0.063 0.000 0.757 82 L CB -1.270 40.828 42.059 0.065 0.000 0.896 82 L HN 0.703 nan 8.230 nan 0.000 0.434 83 I N -1.068 119.548 120.570 0.077 0.000 2.226 83 I HA -0.273 3.895 4.170 -0.003 0.000 0.245 83 I C 2.282 178.457 176.117 0.096 0.000 1.100 83 I CA 1.020 62.370 61.300 0.083 0.000 1.374 83 I CB -0.178 37.873 38.000 0.084 0.000 1.057 83 I HN 0.228 nan 8.210 nan 0.000 0.413 84 E N 0.453 120.711 120.200 0.096 0.000 2.072 84 E HA -0.184 4.165 4.350 -0.003 0.000 0.191 84 E C 2.175 178.865 176.600 0.150 0.000 0.985 84 E CA 0.725 57.196 56.400 0.118 0.000 0.801 84 E CB -0.227 29.528 29.700 0.092 0.000 0.750 84 E HN 0.236 nan 8.360 nan 0.000 0.452 85 R N 0.846 121.405 120.500 0.097 0.000 2.096 85 R HA -0.207 4.131 4.340 -0.003 0.000 0.240 85 R C 1.086 177.500 176.300 0.190 0.000 1.139 85 R CA 1.982 58.141 56.100 0.099 0.000 0.952 85 R CB -0.165 30.168 30.300 0.055 0.000 0.854 85 R HN 0.134 nan 8.270 nan 0.000 0.436 86 D N -0.013 120.479 120.400 0.154 0.000 2.144 86 D HA -0.078 4.561 4.640 -0.003 0.000 0.200 86 D C 1.708 178.113 176.300 0.175 0.000 0.978 86 D CA 1.442 55.535 54.000 0.155 0.000 0.833 86 D CB -0.226 40.639 40.800 0.109 0.000 0.961 86 D HN 0.395 nan 8.370 nan 0.000 0.470 87 A N -0.093 122.829 122.820 0.169 0.000 1.898 87 A HA -0.139 4.179 4.320 -0.003 0.000 0.216 87 A C 2.154 179.856 177.584 0.197 0.000 1.181 87 A CA 1.140 53.263 52.037 0.144 0.000 0.620 87 A CB -1.174 17.893 19.000 0.112 0.000 0.819 87 A HN 0.379 nan 8.150 nan 0.000 0.442 88 W N 0.567 121.930 121.300 0.106 0.000 2.335 88 W HA -0.164 4.495 4.660 -0.002 0.000 0.311 88 W C 1.796 178.430 176.519 0.192 0.000 1.213 88 W CA 1.997 59.461 57.345 0.198 0.000 1.274 88 W CB -0.233 29.326 29.460 0.166 0.000 1.148 88 W HN 0.252 nan 8.180 nan 0.000 0.498 89 L N 0.066 121.548 121.223 0.432 0.000 2.141 89 L HA -0.155 4.183 4.340 -0.003 0.000 0.209 89 L C 2.698 179.661 176.870 0.155 0.000 1.094 89 L CA 1.210 56.190 54.840 0.234 0.000 0.763 89 L CB -0.755 41.467 42.059 0.272 0.000 0.908 89 L HN -0.054 nan 8.230 nan 0.000 0.437 90 R N -0.898 119.711 120.500 0.181 0.000 2.073 90 R HA -0.164 4.175 4.340 -0.003 0.000 0.234 90 R C 2.457 178.795 176.300 0.064 0.000 1.134 90 R CA 1.849 58.037 56.100 0.147 0.000 0.952 90 R CB -0.546 29.807 30.300 0.088 0.000 0.850 90 R HN 0.407 nan 8.270 nan 0.000 0.433 91 C N 0.101 119.389 119.300 -0.019 0.000 2.413 91 C HA -0.110 4.349 4.460 -0.003 0.000 0.276 91 C C 2.603 177.598 174.990 0.009 0.000 1.248 91 C CA 0.540 59.489 59.018 -0.116 0.000 1.742 91 C CB -0.619 26.876 27.740 -0.408 0.000 2.017 91 C HN 0.500 nan 8.230 nan 0.000 0.481 92 M N 0.001 119.582 119.600 -0.031 0.000 2.175 92 M HA -0.067 4.412 4.480 -0.003 0.000 0.264 92 M C 1.829 178.054 176.300 -0.126 0.000 1.063 92 M CA 1.680 56.857 55.300 -0.205 0.000 1.119 92 M CB -0.992 31.137 32.600 -0.785 0.000 1.377 92 M HN 0.501 nan 8.290 nan 0.000 0.415 93 H N -1.422 117.633 119.070 -0.025 0.000 2.389 93 H HA -0.089 4.466 4.556 -0.003 0.000 0.299 93 H C 1.776 177.098 175.328 -0.009 0.000 1.081 93 H CA 1.965 58.011 56.048 -0.003 0.000 1.345 93 H CB -0.102 29.669 29.762 0.015 0.000 1.393 93 H HN 0.374 nan 8.280 nan 0.000 0.520 94 T N 0.210 114.829 114.554 0.109 0.000 2.708 94 T HA -0.207 4.141 4.350 -0.003 0.000 0.266 94 T C 2.337 177.052 174.700 0.027 0.000 1.037 94 T CA 1.156 63.282 62.100 0.045 0.000 1.146 94 T CB -0.486 68.387 68.868 0.008 0.000 0.865 94 T HN 0.481 nan 8.240 nan 0.000 0.435 95 A N 0.925 123.760 122.820 0.026 0.000 1.877 95 A HA -0.064 4.255 4.320 -0.003 0.000 0.216 95 A C 2.609 180.195 177.584 0.003 0.000 1.186 95 A CA 1.491 53.542 52.037 0.023 0.000 0.620 95 A CB -1.087 17.953 19.000 0.067 0.000 0.822 95 A HN 0.348 nan 8.150 nan 0.000 0.443 96 V N -0.174 119.740 119.914 0.000 0.000 2.343 96 V HA -0.228 3.890 4.120 -0.003 0.000 0.247 96 V C 2.975 179.070 176.094 0.000 0.000 1.051 96 V CA 1.856 64.149 62.300 -0.010 0.000 1.036 96 V CB -1.106 30.722 31.823 0.008 0.000 0.654 96 V HN 0.611 nan 8.190 nan 0.000 0.451 97 A N 0.379 123.214 122.820 0.026 0.000 2.121 97 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 97 A C 2.413 179.994 177.584 -0.005 0.000 1.154 97 A CA 1.719 53.766 52.037 0.016 0.000 0.679 97 A CB -0.517 18.498 19.000 0.026 0.000 0.795 97 A HN 0.689 nan 8.150 nan 0.000 0.458 98 S N -0.709 114.985 115.700 -0.009 0.000 2.527 98 S HA 0.153 4.621 4.470 -0.003 0.000 0.222 98 S C 0.582 175.164 174.600 -0.030 0.000 0.985 98 S CA -0.168 58.022 58.200 -0.017 0.000 0.921 98 S CB -0.302 62.890 63.200 -0.013 0.000 0.772 98 S HN 0.240 nan 8.310 nan 0.000 0.529 99 I N 4.507 125.052 120.570 -0.042 0.000 2.371 99 I HA 0.269 4.438 4.170 -0.003 0.000 0.290 99 I C 0.061 176.143 176.117 -0.058 0.000 1.028 99 I CA -1.124 60.138 61.300 -0.064 0.000 1.345 99 I CB 0.174 38.115 38.000 -0.098 0.000 1.407 99 I HN 0.325 nan 8.210 nan 0.000 0.501 100 D N 3.738 124.102 120.400 -0.059 0.000 2.382 100 D HA 0.020 4.659 4.640 -0.003 0.000 0.240 100 D C 1.058 177.321 176.300 -0.062 0.000 1.146 100 D CA -0.388 53.581 54.000 -0.053 0.000 0.897 100 D CB 0.681 41.452 40.800 -0.048 0.000 1.197 100 D HN 0.514 nan 8.370 nan 0.000 0.432 101 S N 0.491 116.161 115.700 -0.050 0.000 2.442 101 S HA -0.242 4.227 4.470 -0.003 0.000 0.236 101 S C 1.588 176.149 174.600 -0.065 0.000 1.007 101 S CA 0.950 59.119 58.200 -0.051 0.000 0.965 101 S CB -0.548 62.631 63.200 -0.034 0.000 0.773 101 S HN 0.709 nan 8.310 nan 0.000 0.504 102 E N 1.410 121.570 120.200 -0.065 0.000 2.051 102 E HA -0.143 4.206 4.350 -0.003 0.000 0.192 102 E C 1.760 178.297 176.600 -0.105 0.000 0.991 102 E CA 1.696 58.051 56.400 -0.074 0.000 0.799 102 E CB -0.300 29.363 29.700 -0.062 0.000 0.748 102 E HN 0.590 nan 8.360 nan 0.000 0.449 103 T N 0.790 115.276 114.554 -0.114 0.000 2.737 103 T HA -0.020 4.329 4.350 -0.003 0.000 0.265 103 T C 0.777 175.354 174.700 -0.204 0.000 1.038 103 T CA 0.663 62.672 62.100 -0.152 0.000 1.144 103 T CB 0.084 68.868 68.868 -0.139 0.000 0.866 103 T HN 0.071 nan 8.240 nan 0.000 0.434 104 L N 2.381 123.502 121.223 -0.170 0.000 2.324 104 L HA 0.320 4.659 4.340 -0.003 0.000 0.274 104 L C -0.997 175.806 176.870 -0.112 0.000 1.012 104 L CA -0.696 54.035 54.840 -0.181 0.000 0.859 104 L CB 1.082 43.049 42.059 -0.153 0.000 1.224 104 L HN 0.052 nan 8.230 nan 0.000 0.429 105 D N 2.334 122.664 120.400 -0.116 0.000 2.474 105 D HA -0.110 4.528 4.640 -0.003 0.000 0.232 105 D C 0.835 177.152 176.300 0.028 0.000 1.177 105 D CA 0.303 54.297 54.000 -0.011 0.000 0.876 105 D CB 0.981 41.859 40.800 0.130 0.000 1.208 105 D HN 0.494 nan 8.370 nan 0.000 0.464 106 D N 0.911 121.326 120.400 0.025 0.000 2.123 106 D HA -0.166 4.472 4.640 -0.003 0.000 0.196 106 D C 1.614 177.941 176.300 0.044 0.000 0.992 106 D CA 1.034 55.051 54.000 0.028 0.000 0.833 106 D CB 0.078 40.889 40.800 0.018 0.000 0.954 106 D HN 0.563 nan 8.370 nan 0.000 0.455 107 E N -0.986 119.243 120.200 0.049 0.000 2.152 107 E HA -0.142 4.207 4.350 -0.003 0.000 0.192 107 E C 1.519 178.106 176.600 -0.022 0.000 0.983 107 E CA 0.623 57.028 56.400 0.009 0.000 0.818 107 E CB 0.141 29.822 29.700 -0.032 0.000 0.758 107 E HN 0.398 nan 8.360 nan 0.000 0.467 108 H N -0.589 118.466 119.070 -0.025 0.000 2.415 108 H HA 0.080 4.635 4.556 -0.003 0.000 0.297 108 H C 2.013 177.385 175.328 0.072 0.000 1.048 108 H CA 1.167 57.195 56.048 -0.034 0.000 1.365 108 H CB 0.121 29.658 29.762 -0.376 0.000 1.421 108 H HN -0.023 nan 8.280 nan 0.000 0.533 109 R N 0.806 121.380 120.500 0.123 0.000 2.081 109 R HA -0.162 4.177 4.340 -0.003 0.000 0.235 109 R C 2.246 178.610 176.300 0.107 0.000 1.131 109 R CA 1.508 57.657 56.100 0.083 0.000 0.960 109 R CB 0.074 30.401 30.300 0.044 0.000 0.856 109 R HN 0.127 nan 8.270 nan 0.000 0.436 110 R N 0.928 121.489 120.500 0.102 0.000 2.073 110 R HA -0.138 4.201 4.340 -0.003 0.000 0.234 110 R C 2.006 178.395 176.300 0.148 0.000 1.134 110 R CA 2.193 58.358 56.100 0.109 0.000 0.952 110 R CB -0.393 29.955 30.300 0.080 0.000 0.850 110 R HN 0.376 nan 8.270 nan 0.000 0.433 111 E N -0.348 119.952 120.200 0.167 0.000 2.051 111 E HA -0.204 4.145 4.350 -0.003 0.000 0.192 111 E C 1.835 178.592 176.600 0.260 0.000 0.991 111 E CA 1.364 57.900 56.400 0.226 0.000 0.799 111 E CB -0.193 29.672 29.700 0.274 0.000 0.748 111 E HN 0.292 nan 8.360 nan 0.000 0.449 112 L N 0.674 121.971 121.223 0.124 0.000 1.970 112 L HA -0.193 4.145 4.340 -0.003 0.000 0.212 112 L C 2.196 179.236 176.870 0.284 0.000 1.071 112 L CA 1.559 56.434 54.840 0.058 0.000 0.751 112 L CB -0.684 41.333 42.059 -0.070 0.000 0.889 112 L HN 0.233 nan 8.230 nan 0.000 0.432 113 L N -0.278 121.064 121.223 0.198 0.000 2.131 113 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 113 L C 2.232 179.225 176.870 0.205 0.000 1.092 113 L CA 1.552 56.505 54.840 0.189 0.000 0.759 113 L CB -1.443 40.733 42.059 0.196 0.000 0.903 113 L HN 0.356 nan 8.230 nan 0.000 0.435 114 D N -2.035 118.499 120.400 0.223 0.000 2.117 114 D HA -0.249 4.390 4.640 -0.003 0.000 0.198 114 D C 2.078 178.508 176.300 0.216 0.000 0.982 114 D CA 1.145 55.264 54.000 0.198 0.000 0.828 114 D CB -0.156 40.759 40.800 0.193 0.000 0.967 114 D HN 0.415 nan 8.370 nan 0.000 0.464 115 Y N 1.078 121.503 120.300 0.209 0.000 2.145 115 Y HA -0.156 4.392 4.550 -0.003 0.000 0.286 115 Y C 2.075 178.041 175.900 0.110 0.000 1.145 115 Y CA 1.380 59.584 58.100 0.173 0.000 1.148 115 Y CB -0.305 38.336 38.460 0.302 0.000 0.981 115 Y HN -0.090 nan 8.280 nan 0.000 0.507 116 L N 0.244 121.478 121.223 0.019 0.000 2.046 116 L HA -0.205 4.133 4.340 -0.003 0.000 0.208 116 L C 2.548 179.375 176.870 -0.072 0.000 1.077 116 L CA 1.507 56.315 54.840 -0.053 0.000 0.747 116 L CB -0.554 41.625 42.059 0.199 0.000 0.896 116 L HN 0.310 nan 8.230 nan 0.000 0.432 117 E N 0.085 120.287 120.200 0.003 0.000 2.072 117 E HA -0.242 4.106 4.350 -0.003 0.000 0.191 117 E C 2.146 178.725 176.600 -0.035 0.000 0.985 117 E CA 1.762 58.177 56.400 0.026 0.000 0.801 117 E CB -0.152 29.603 29.700 0.092 0.000 0.750 117 E HN 0.515 nan 8.360 nan 0.000 0.452 118 M N 0.388 119.946 119.600 -0.070 0.000 2.132 118 M HA 0.027 4.505 4.480 -0.003 0.000 0.263 118 M C 2.181 178.374 176.300 -0.179 0.000 1.065 118 M CA 2.127 57.383 55.300 -0.073 0.000 1.122 118 M CB -0.578 32.004 32.600 -0.031 0.000 1.365 118 M HN -0.060 nan 8.290 nan 0.000 0.411 119 A N 0.626 123.209 122.820 -0.395 0.000 1.877 119 A HA 0.138 4.457 4.320 -0.003 0.000 0.216 119 A C 2.557 179.859 177.584 -0.470 0.000 1.186 119 A CA 2.448 54.180 52.037 -0.508 0.000 0.620 119 A CB -1.547 16.955 19.000 -0.829 0.000 0.822 119 A HN 0.769 nan 8.150 nan 0.000 0.443 120 A N -1.307 121.229 122.820 -0.473 0.000 1.908 120 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 120 A C 2.148 179.568 177.584 -0.274 0.000 1.181 120 A CA 1.853 53.587 52.037 -0.506 0.000 0.627 120 A CB -1.017 17.767 19.000 -0.360 0.000 0.818 120 A HN 0.794 nan 8.150 nan 0.000 0.445 121 H N 0.450 119.384 119.070 -0.227 0.000 2.389 121 H HA -0.111 4.444 4.556 -0.003 0.000 0.299 121 H C 2.357 177.582 175.328 -0.172 0.000 1.081 121 H CA 1.821 57.776 56.048 -0.155 0.000 1.345 121 H CB 0.080 29.784 29.762 -0.097 0.000 1.393 121 H HN 0.614 nan 8.280 nan 0.000 0.520 122 S N 0.343 115.877 115.700 -0.277 0.000 2.442 122 S HA -0.067 4.401 4.470 -0.003 0.000 0.236 122 S C 1.947 176.352 174.600 -0.326 0.000 1.007 122 S CA 0.772 58.789 58.200 -0.306 0.000 0.965 122 S CB -0.440 62.630 63.200 -0.216 0.000 0.773 122 S HN 0.425 nan 8.310 nan 0.000 0.504 123 L N 1.514 122.514 121.223 -0.372 0.000 2.607 123 L HA 0.321 4.659 4.340 -0.003 0.000 0.228 123 L C 0.118 176.811 176.870 -0.296 0.000 1.123 123 L CA -0.358 54.251 54.840 -0.384 0.000 0.890 123 L CB 0.136 41.821 42.059 -0.623 0.000 1.103 123 L HN 0.120 nan 8.230 nan 0.000 0.468 124 V N 2.843 122.589 119.914 -0.279 0.000 2.617 124 V HA -0.099 4.019 4.120 -0.003 0.000 0.304 124 V C 0.716 176.705 176.094 -0.175 0.000 1.040 124 V CA 0.767 62.947 62.300 -0.200 0.000 1.149 124 V CB 0.542 32.247 31.823 -0.196 0.000 0.914 124 V HN 0.668 nan 8.190 nan 0.000 0.487 125 N N 1.494 120.119 118.700 -0.124 0.000 2.167 125 N HA 0.141 4.879 4.740 -0.003 0.000 0.234 125 N C -0.302 175.139 175.510 -0.115 0.000 1.312 125 N CA 0.065 53.048 53.050 -0.111 0.000 0.861 125 N CB 1.052 39.491 38.487 -0.080 0.000 1.217 125 N HN 0.505 nan 8.380 nan 0.000 0.504 126 S N 0.079 115.700 115.700 -0.131 0.000 2.556 126 S HA 0.536 5.004 4.470 -0.003 0.000 0.271 126 S C -2.379 172.070 174.600 -0.251 0.000 1.135 126 S CA -1.108 56.973 58.200 -0.198 0.000 0.858 126 S CB 1.619 64.728 63.200 -0.151 0.000 1.114 126 S HN -0.066 nan 8.310 nan 0.000 0.468 127 P HA 0.207 nan 4.420 nan 0.000 0.227 127 P C -0.010 177.116 177.300 -0.291 0.000 1.161 127 P CA 0.663 63.508 63.100 -0.426 0.000 0.788 127 P CB -0.279 31.054 31.700 -0.611 0.000 0.822 128 F N 0.000 119.958 119.950 0.014 0.000 2.286 128 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 128 F CA 0.000 58.012 58.000 0.020 0.000 1.383 128 F CB 0.000 39.010 39.000 0.017 0.000 1.145 128 F HN 0.000 nan 8.300 nan 0.000 0.574