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 3p56_1_B DATA FIRST_RESID 12 DATA SEQUENCE GARQHVFLVS EYLKDASXXX XXXLMFVKLV NPCXXXXXIY LFNMCLQQLF DATA SEQUENCE EVKVFKEKHH SWFINQSVQS GGLLHFATPV DPLFLLLHYL IKADKXXXXX DATA SEQUENCE XXXXXXXXXX XPNCILLLKL PGLEKLLHHV TXXXXXXXXX XXKYYKYSKE DATA SEQUENCE KTLKWLEKKV NQTVAALKTN NVNXXXXXXX XXXXXXXXXX XXXXEDYIRY DATA SEQUENCE AHGLISDYIP KELSD 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.898 174.900 -0.004 0.000 0.946 12 G CA 0.000 45.102 45.100 0.003 0.000 0.502 13 A N -0.304 122.510 122.820 -0.010 0.000 2.313 13 A HA 0.718 5.038 4.320 -0.000 0.000 0.261 13 A C 0.750 178.312 177.584 -0.037 0.000 1.090 13 A CA -0.132 51.894 52.037 -0.019 0.000 0.807 13 A CB 0.429 19.419 19.000 -0.017 0.000 1.055 13 A HN 0.825 nan 8.150 nan 0.000 0.492 14 R N 0.707 121.173 120.500 -0.058 0.000 2.389 14 R HA 0.227 4.567 4.340 -0.000 0.000 0.295 14 R C -0.670 175.509 176.300 -0.202 0.000 1.075 14 R CA 0.239 56.264 56.100 -0.125 0.000 1.005 14 R CB 0.214 30.440 30.300 -0.123 0.000 0.987 14 R HN 0.812 nan 8.270 nan 0.000 0.452 15 Q N 2.841 122.491 119.800 -0.251 0.000 2.342 15 Q HA 0.334 4.674 4.340 -0.000 0.000 0.267 15 Q C -1.107 174.666 176.000 -0.379 0.000 1.038 15 Q CA -0.872 54.793 55.803 -0.230 0.000 0.832 15 Q CB 2.428 31.103 28.738 -0.105 0.000 1.323 15 Q HN 0.593 nan 8.270 nan 0.000 0.448 16 H N 0.848 119.913 119.070 -0.007 0.000 2.547 16 H HA 0.282 4.838 4.556 -0.000 0.000 0.342 16 H C -0.913 174.440 175.328 0.041 0.000 1.048 16 H CA -0.507 55.564 56.048 0.039 0.000 1.204 16 H CB 1.543 31.297 29.762 -0.014 0.000 1.493 16 H HN 0.298 nan 8.280 nan 0.000 0.511 17 V N 5.590 125.555 119.914 0.085 0.000 2.339 17 V HA 0.138 4.258 4.120 -0.000 0.000 0.261 17 V C 0.058 176.123 176.094 -0.049 0.000 1.058 17 V CA -0.212 61.991 62.300 -0.161 0.000 0.897 17 V CB -0.788 30.617 31.823 -0.698 0.000 1.052 17 V HN 0.455 nan 8.190 nan 0.000 0.480 18 F N 4.080 123.972 119.950 -0.097 0.000 2.440 18 F HA 0.638 5.165 4.527 -0.000 0.000 0.328 18 F C 0.253 175.960 175.800 -0.155 0.000 1.070 18 F CA -0.689 57.256 58.000 -0.092 0.000 1.011 18 F CB 1.839 40.793 39.000 -0.076 0.000 1.226 18 F HN 0.229 nan 8.300 nan 0.000 0.491 19 L N 3.945 125.186 121.223 0.030 0.000 2.457 19 L HA 0.374 4.714 4.340 -0.000 0.000 0.252 19 L C -1.171 175.759 176.870 0.101 0.000 1.132 19 L CA -0.511 54.328 54.840 -0.001 0.000 0.938 19 L CB 0.835 42.822 42.059 -0.119 0.000 1.246 19 L HN 0.261 nan 8.230 nan 0.000 0.476 20 V N 0.276 120.233 119.914 0.072 0.000 2.785 20 V HA 0.499 4.619 4.120 -0.000 0.000 0.300 20 V C 1.099 177.146 176.094 -0.080 0.000 1.062 20 V CA -0.501 61.786 62.300 -0.022 0.000 1.029 20 V CB 1.363 33.125 31.823 -0.102 0.000 1.024 20 V HN 0.779 nan 8.190 nan 0.000 0.477 21 S N 1.677 117.267 115.700 -0.182 0.000 2.560 21 S HA 0.413 4.883 4.470 -0.000 0.000 0.284 21 S C 1.423 175.912 174.600 -0.185 0.000 1.327 21 S CA 0.311 58.409 58.200 -0.170 0.000 1.055 21 S CB 0.058 63.081 63.200 -0.295 0.000 0.868 21 S HN 1.162 nan 8.310 nan 0.000 0.506 22 E N 1.160 121.344 120.200 -0.026 0.000 2.160 22 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 22 E C 1.438 178.062 176.600 0.040 0.000 0.991 22 E CA 1.965 58.376 56.400 0.018 0.000 0.810 22 E CB -1.377 28.367 29.700 0.073 0.000 0.742 22 E HN 1.176 nan 8.360 nan 0.000 0.466 23 Y N -1.289 119.012 120.300 0.002 0.000 2.583 23 Y HA 0.274 4.824 4.550 -0.000 0.000 0.293 23 Y C 1.851 177.745 175.900 -0.011 0.000 1.157 23 Y CA 0.149 58.253 58.100 0.006 0.000 1.315 23 Y CB 0.147 38.625 38.460 0.030 0.000 1.021 23 Y HN 0.099 nan 8.280 nan 0.000 0.536 24 L N 1.094 122.141 121.223 -0.293 0.000 2.610 24 L HA 0.014 4.354 4.340 -0.000 0.000 0.232 24 L C 2.093 178.894 176.870 -0.115 0.000 1.149 24 L CA 1.087 55.774 54.840 -0.255 0.000 0.872 24 L CB -0.658 41.173 42.059 -0.380 0.000 0.992 24 L HN 0.417 nan 8.230 nan 0.000 0.447 25 K N 0.547 120.910 120.400 -0.062 0.000 2.098 25 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 25 K C 0.117 176.713 176.600 -0.006 0.000 1.051 25 K CA 0.491 56.759 56.287 -0.031 0.000 0.957 25 K CB 0.283 32.773 32.500 -0.016 0.000 0.738 25 K HN 0.416 nan 8.250 nan 0.000 0.447 26 D N -1.221 119.193 120.400 0.022 0.000 2.264 26 D HA 0.202 4.842 4.640 -0.000 0.000 0.249 26 D C 0.135 176.456 176.300 0.036 0.000 1.070 26 D CA -0.330 53.689 54.000 0.033 0.000 0.912 26 D CB 1.675 42.505 40.800 0.049 0.000 1.193 26 D HN 0.043 nan 8.370 nan 0.000 0.427 27 A N 1.281 124.117 122.820 0.027 0.000 2.147 27 A HA 0.358 4.678 4.320 -0.000 0.000 0.211 27 A C 1.608 179.211 177.584 0.033 0.000 1.160 27 A CA 0.503 52.555 52.037 0.025 0.000 0.781 27 A CB -0.933 18.076 19.000 0.013 0.000 0.842 27 A HN 0.757 nan 8.150 nan 0.000 0.475 36 M N 1.825 121.334 119.600 -0.152 0.000 2.501 36 M HA 0.990 5.470 4.480 -0.000 0.000 0.293 36 M C -1.267 174.928 176.300 -0.175 0.000 1.192 36 M CA -0.686 54.565 55.300 -0.082 0.000 0.886 36 M CB 1.532 34.131 32.600 -0.002 0.000 1.710 36 M HN 1.166 nan 8.290 nan 0.000 0.457 37 F N 2.621 122.575 119.950 0.007 0.000 2.404 37 F HA 0.785 5.312 4.527 -0.000 0.000 0.354 37 F C 0.498 176.327 175.800 0.047 0.000 1.122 37 F CA -0.643 57.373 58.000 0.026 0.000 1.080 37 F CB 1.403 40.387 39.000 -0.028 0.000 1.131 37 F HN 0.909 nan 8.300 nan 0.000 0.471 38 V N 1.043 121.099 119.914 0.236 0.000 2.823 38 V HA 0.815 4.934 4.120 -0.000 0.000 0.312 38 V C -0.489 175.739 176.094 0.224 0.000 1.072 38 V CA -1.337 61.074 62.300 0.185 0.000 0.937 38 V CB 1.495 33.397 31.823 0.131 0.000 1.013 38 V HN 0.628 nan 8.190 nan 0.000 0.430 39 K N 3.467 123.970 120.400 0.171 0.000 2.206 39 K HA 0.867 5.187 4.320 -0.000 0.000 0.268 39 K C -0.550 176.159 176.600 0.183 0.000 1.111 39 K CA 0.422 56.813 56.287 0.172 0.000 0.955 39 K CB 0.174 32.737 32.500 0.105 0.000 1.406 39 K HN 2.447 nan 8.250 nan 0.000 0.427 40 L N 0.940 122.338 121.223 0.292 0.000 2.325 40 L HA 0.889 5.229 4.340 -0.000 0.000 0.279 40 L C 0.955 177.945 176.870 0.200 0.000 1.054 40 L CA -0.811 54.142 54.840 0.188 0.000 0.804 40 L CB 0.411 42.500 42.059 0.049 0.000 1.200 40 L HN 1.186 nan 8.230 nan 0.000 0.436 41 V N 2.091 122.032 119.914 0.047 0.000 2.584 41 V HA 0.141 4.261 4.120 -0.000 0.000 0.303 41 V C 0.897 176.992 176.094 0.003 0.000 1.035 41 V CA 0.129 62.402 62.300 -0.045 0.000 1.172 41 V CB -0.026 31.643 31.823 -0.257 0.000 0.896 41 V HN 1.057 nan 8.190 nan 0.000 0.486 42 N N 5.507 124.254 118.700 0.079 0.000 2.468 42 N HA 0.147 4.887 4.740 -0.000 0.000 0.265 42 N C -1.328 174.221 175.510 0.064 0.000 1.199 42 N CA -1.005 52.127 53.050 0.137 0.000 0.928 42 N CB 1.639 40.190 38.487 0.106 0.000 1.059 42 N HN 0.576 nan 8.380 nan 0.000 0.467 43 P HA -0.042 nan 4.420 nan 0.000 0.216 43 P C 0.829 178.185 177.300 0.093 0.000 1.150 43 P CA 0.467 63.636 63.100 0.116 0.000 0.837 43 P CB 0.211 32.022 31.700 0.185 0.000 0.786 51 Y N 6.486 126.898 120.300 0.187 0.000 2.492 51 Y HA 0.717 5.267 4.550 -0.000 0.000 0.346 51 Y C -0.946 175.037 175.900 0.138 0.000 0.997 51 Y CA -0.924 57.279 58.100 0.171 0.000 1.025 51 Y CB 2.123 40.652 38.460 0.115 0.000 1.263 51 Y HN 0.561 nan 8.280 nan 0.000 0.454 52 L N 3.543 124.901 121.223 0.225 0.000 2.295 52 L HA 0.877 5.217 4.340 -0.000 0.000 0.285 52 L C -1.092 175.843 176.870 0.109 0.000 1.035 52 L CA -0.392 54.362 54.840 -0.143 0.000 0.806 52 L CB 0.119 41.917 42.059 -0.435 0.000 1.214 52 L HN 0.561 nan 8.230 nan 0.000 0.426 53 F N 2.137 122.081 119.950 -0.009 0.000 2.556 53 F HA 0.667 5.194 4.527 -0.000 0.000 0.314 53 F C -0.442 175.383 175.800 0.042 0.000 1.106 53 F CA -1.291 56.746 58.000 0.060 0.000 0.911 53 F CB 1.192 40.202 39.000 0.016 0.000 1.190 53 F HN 0.654 nan 8.300 nan 0.000 0.448 54 N N 2.497 121.266 118.700 0.114 0.000 2.498 54 N HA 0.652 5.392 4.740 -0.000 0.000 0.287 54 N C 0.824 176.359 175.510 0.043 0.000 1.097 54 N CA -0.607 52.502 53.050 0.098 0.000 0.973 54 N CB 1.843 40.454 38.487 0.207 0.000 1.153 54 N HN 0.655 nan 8.380 nan 0.000 0.472 55 M N 0.450 120.067 119.600 0.028 0.000 2.691 55 M HA 0.191 4.670 4.480 -0.000 0.000 0.261 55 M C 2.213 178.526 176.300 0.021 0.000 1.227 55 M CA 0.512 55.821 55.300 0.016 0.000 1.197 55 M CB -1.559 31.046 32.600 0.008 0.000 1.294 55 M HN 0.700 nan 8.290 nan 0.000 0.508 56 C N 0.823 120.140 119.300 0.029 0.000 2.457 56 C HA 0.347 4.807 4.460 -0.000 0.000 0.278 56 C C 2.807 177.823 174.990 0.043 0.000 1.309 56 C CA 2.001 61.038 59.018 0.031 0.000 1.735 56 C CB -1.483 26.275 27.740 0.031 0.000 1.992 56 C HN 0.432 nan 8.230 nan 0.000 0.493 57 L N -1.660 119.604 121.223 0.069 0.000 2.463 57 L HA 0.626 4.966 4.340 -0.000 0.000 0.219 57 L C 1.776 178.681 176.870 0.059 0.000 1.088 57 L CA 2.496 57.388 54.840 0.087 0.000 0.849 57 L CB -2.094 40.070 42.059 0.175 0.000 1.012 57 L HN 1.978 nan 8.230 nan 0.000 0.468 58 Q N -1.059 118.767 119.800 0.044 0.000 2.420 58 Q HA 0.382 4.722 4.340 -0.000 0.000 0.359 58 Q C -0.023 175.960 176.000 -0.028 0.000 1.403 58 Q CA 1.570 57.376 55.803 0.005 0.000 0.982 58 Q CB -2.922 25.811 28.738 -0.008 0.000 1.137 58 Q HN 2.774 nan 8.270 nan 0.000 0.317 59 Q N -2.428 117.334 119.800 -0.064 0.000 2.426 59 Q HA 1.080 5.420 4.340 -0.000 0.000 0.278 59 Q C -0.386 175.377 176.000 -0.396 0.000 1.007 59 Q CA 0.284 55.943 55.803 -0.240 0.000 0.850 59 Q CB 0.625 29.187 28.738 -0.294 0.000 1.427 59 Q HN 2.419 nan 8.270 nan 0.000 0.391 60 L N 1.268 122.220 121.223 -0.452 0.000 2.307 60 L HA 1.043 5.383 4.340 -0.000 0.000 0.284 60 L C -0.529 176.066 176.870 -0.459 0.000 1.023 60 L CA -0.934 53.711 54.840 -0.325 0.000 0.810 60 L CB 0.257 42.222 42.059 -0.156 0.000 1.231 60 L HN 0.819 nan 8.230 nan 0.000 0.423 61 F N 0.905 120.912 119.950 0.095 0.000 2.551 61 F HA 0.669 5.196 4.527 -0.000 0.000 0.316 61 F C 0.508 176.454 175.800 0.243 0.000 1.089 61 F CA -0.871 57.207 58.000 0.131 0.000 0.915 61 F CB 1.968 41.010 39.000 0.069 0.000 1.186 61 F HN 0.790 nan 8.300 nan 0.000 0.456 62 E N 0.826 121.278 120.200 0.419 0.000 2.250 62 E HA 0.725 5.075 4.350 -0.000 0.000 0.269 62 E C -1.552 175.169 176.600 0.201 0.000 1.018 62 E CA -0.894 55.692 56.400 0.311 0.000 0.873 62 E CB 2.043 31.900 29.700 0.262 0.000 1.134 62 E HN 0.347 nan 8.360 nan 0.000 0.403 63 V N 1.800 121.749 119.914 0.059 0.000 2.435 63 V HA 0.402 4.522 4.120 -0.000 0.000 0.290 63 V C -0.206 175.935 176.094 0.079 0.000 1.030 63 V CA -0.884 61.498 62.300 0.137 0.000 0.881 63 V CB 1.332 33.261 31.823 0.177 0.000 0.983 63 V HN 0.596 nan 8.190 nan 0.000 0.445 64 K N 3.287 123.778 120.400 0.152 0.000 2.471 64 K HA 0.618 4.938 4.320 -0.000 0.000 0.252 64 K C -1.355 175.368 176.600 0.205 0.000 0.938 64 K CA -0.524 55.852 56.287 0.147 0.000 0.796 64 K CB 2.498 35.066 32.500 0.114 0.000 1.161 64 K HN 0.466 nan 8.250 nan 0.000 0.425 65 V N 3.431 123.403 119.914 0.096 0.000 2.435 65 V HA 0.381 4.501 4.120 -0.000 0.000 0.290 65 V C -0.293 175.853 176.094 0.086 0.000 1.030 65 V CA -1.018 61.263 62.300 -0.031 0.000 0.881 65 V CB 1.106 32.854 31.823 -0.125 0.000 0.983 65 V HN 0.620 nan 8.190 nan 0.000 0.445 66 F N 4.638 124.567 119.950 -0.035 0.000 2.368 66 F HA 0.642 5.169 4.527 -0.000 0.000 0.362 66 F C 0.259 176.018 175.800 -0.068 0.000 1.137 66 F CA -0.755 57.255 58.000 0.017 0.000 1.161 66 F CB 0.035 39.114 39.000 0.131 0.000 1.265 66 F HN 0.527 nan 8.300 nan 0.000 0.530 67 K N 5.361 125.480 120.400 -0.467 0.000 2.464 67 K HA 0.433 4.753 4.320 -0.000 0.000 0.252 67 K C -0.874 175.398 176.600 -0.546 0.000 1.000 67 K CA -0.672 55.331 56.287 -0.474 0.000 0.951 67 K CB 0.909 33.269 32.500 -0.233 0.000 1.183 67 K HN 0.812 nan 8.250 nan 0.000 0.445 68 E N 1.401 121.183 120.200 -0.696 0.000 2.183 68 E HA 0.536 4.886 4.350 -0.000 0.000 0.271 68 E C -0.233 176.241 176.600 -0.209 0.000 0.919 68 E CA -0.647 55.500 56.400 -0.422 0.000 0.781 68 E CB 1.121 30.558 29.700 -0.439 0.000 1.140 68 E HN 0.626 nan 8.360 nan 0.000 0.402 69 K N 2.782 123.070 120.400 -0.186 0.000 2.447 69 K HA 0.065 4.385 4.320 -0.000 0.000 0.281 69 K C -0.494 175.933 176.600 -0.288 0.000 1.031 69 K CA 0.676 56.766 56.287 -0.328 0.000 1.019 69 K CB -0.712 31.569 32.500 -0.366 0.000 0.918 69 K HN 0.860 nan 8.250 nan 0.000 0.476 70 H N 0.111 119.120 119.070 -0.101 0.000 3.195 70 H HA -0.119 4.437 4.556 -0.000 0.000 0.330 70 H C -0.326 174.805 175.328 -0.329 0.000 1.015 70 H CA 0.963 56.904 56.048 -0.178 0.000 1.043 70 H CB -1.536 28.113 29.762 -0.188 0.000 1.581 70 H HN 0.847 nan 8.280 nan 0.000 0.365 71 H N 0.628 119.625 119.070 -0.121 0.000 3.094 71 H HA 0.578 5.134 4.556 -0.000 0.000 0.346 71 H C -0.761 174.409 175.328 -0.264 0.000 1.238 71 H CA -0.209 55.704 56.048 -0.225 0.000 1.209 71 H CB 2.220 31.809 29.762 -0.289 0.000 1.911 71 H HN 0.514 nan 8.280 nan 0.000 0.540 72 S N 1.305 116.872 115.700 -0.221 0.000 2.543 72 S HA 0.403 4.873 4.470 -0.000 0.000 0.273 72 S C -1.285 173.117 174.600 -0.330 0.000 1.152 72 S CA -0.998 57.059 58.200 -0.239 0.000 0.910 72 S CB 1.473 64.558 63.200 -0.193 0.000 1.105 72 S HN 0.459 nan 8.310 nan 0.000 0.465 73 W N 1.326 122.581 121.300 -0.075 0.000 2.283 73 W HA 0.651 5.310 4.660 -0.000 0.000 0.341 73 W C -0.302 176.225 176.519 0.014 0.000 1.206 73 W CA -0.705 56.625 57.345 -0.026 0.000 1.294 73 W CB 0.602 30.077 29.460 0.024 0.000 1.154 73 W HN 0.566 nan 8.180 nan 0.000 0.613 74 F N 2.985 123.133 119.950 0.331 0.000 2.531 74 F HA 0.382 4.909 4.527 -0.000 0.000 0.333 74 F C -0.275 175.619 175.800 0.158 0.000 1.292 74 F CA -1.844 56.265 58.000 0.182 0.000 1.184 74 F CB -0.283 38.792 39.000 0.125 0.000 1.426 74 F HN 0.001 nan 8.300 nan 0.000 0.559 75 I N 3.825 124.578 120.570 0.306 0.000 2.421 75 I HA 0.025 4.195 4.170 -0.000 0.000 0.291 75 I C 1.218 177.388 176.117 0.088 0.000 1.089 75 I CA 0.383 61.767 61.300 0.140 0.000 1.354 75 I CB -0.028 38.005 38.000 0.055 0.000 1.413 75 I HN 0.486 nan 8.210 nan 0.000 0.513 76 N N 4.592 123.326 118.700 0.057 0.000 2.776 76 N HA -0.310 4.430 4.740 -0.000 0.000 0.168 76 N C 0.522 176.021 175.510 -0.018 0.000 0.289 76 N CA 1.857 54.916 53.050 0.015 0.000 1.789 76 N CB -0.397 38.092 38.487 0.004 0.000 1.284 76 N HN 0.632 nan 8.380 nan 0.000 0.405 77 Q N 0.976 120.766 119.800 -0.017 0.000 2.215 77 Q HA 0.362 4.702 4.340 -0.000 0.000 0.337 77 Q C -0.827 175.166 176.000 -0.011 0.000 0.887 77 Q CA 0.018 55.794 55.803 -0.044 0.000 1.134 77 Q CB 0.864 29.579 28.738 -0.039 0.000 1.303 77 Q HN 0.561 nan 8.270 nan 0.000 0.421 78 S N -2.134 113.588 115.700 0.037 0.000 2.537 78 S HA 0.576 5.046 4.470 -0.000 0.000 0.271 78 S C -0.960 173.765 174.600 0.209 0.000 1.148 78 S CA -0.758 57.496 58.200 0.089 0.000 0.868 78 S CB 2.313 65.550 63.200 0.061 0.000 1.115 78 S HN -0.004 nan 8.310 nan 0.000 0.461 79 V N 1.495 121.545 119.914 0.227 0.000 2.532 79 V HA 0.800 4.920 4.120 -0.000 0.000 0.295 79 V C -1.085 175.109 176.094 0.166 0.000 1.041 79 V CA -0.166 62.304 62.300 0.282 0.000 0.926 79 V CB 1.721 33.719 31.823 0.292 0.000 0.992 79 V HN 1.037 nan 8.190 nan 0.000 0.457 80 Q N 3.987 123.890 119.800 0.171 0.000 2.414 80 Q HA 0.419 4.759 4.340 -0.000 0.000 0.256 80 Q C -0.387 175.693 176.000 0.132 0.000 0.974 80 Q CA -0.328 55.561 55.803 0.144 0.000 0.723 80 Q CB 1.646 30.481 28.738 0.162 0.000 1.281 80 Q HN 0.973 nan 8.270 nan 0.000 0.470 81 S N 1.471 117.207 115.700 0.060 0.000 2.584 81 S HA 0.669 5.138 4.470 -0.000 0.000 0.270 81 S C 1.109 175.727 174.600 0.030 0.000 1.346 81 S CA 0.380 58.591 58.200 0.018 0.000 1.018 81 S CB 1.290 64.490 63.200 0.001 0.000 0.899 81 S HN 1.412 nan 8.310 nan 0.000 0.542 82 G N 0.984 109.776 108.800 -0.013 0.000 2.611 82 G HA2 0.134 4.094 3.960 -0.000 0.000 0.208 82 G HA3 0.134 4.094 3.960 -0.000 0.000 0.208 82 G C 1.099 175.960 174.900 -0.065 0.000 1.201 82 G CA 0.369 45.452 45.100 -0.028 0.000 0.739 82 G HN 2.449 nan 8.290 nan 0.000 0.528 83 G N 0.229 109.006 108.800 -0.038 0.000 2.289 83 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.280 83 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.280 83 G C 0.178 175.090 174.900 0.021 0.000 1.089 83 G CA 0.574 45.538 45.100 -0.226 0.000 0.939 83 G HN 1.432 nan 8.290 nan 0.000 0.499 84 L N -0.476 120.879 121.223 0.220 0.000 2.290 84 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 84 L C 0.402 177.308 176.870 0.061 0.000 1.078 84 L CA -0.941 53.912 54.840 0.023 0.000 0.815 84 L CB 1.336 43.339 42.059 -0.093 0.000 1.162 84 L HN 0.182 nan 8.230 nan 0.000 0.435 85 L N 3.994 125.190 121.223 -0.046 0.000 2.316 85 L HA 0.407 4.747 4.340 -0.000 0.000 0.280 85 L C -0.540 175.960 176.870 -0.616 0.000 1.006 85 L CA -0.109 54.609 54.840 -0.203 0.000 0.836 85 L CB 0.787 42.866 42.059 0.034 0.000 1.221 85 L HN 0.435 nan 8.230 nan 0.000 0.418 86 H N 4.622 123.320 119.070 -0.620 0.000 2.487 86 H HA 0.550 5.106 4.556 -0.000 0.000 0.333 86 H C -1.148 173.687 175.328 -0.822 0.000 1.114 86 H CA 0.180 55.738 56.048 -0.817 0.000 1.310 86 H CB 0.868 29.619 29.762 -1.685 0.000 1.462 86 H HN 0.406 nan 8.280 nan 0.000 0.516 87 F N 0.467 120.340 119.950 -0.127 0.000 2.529 87 F HA 0.498 5.025 4.527 -0.000 0.000 0.320 87 F C -0.065 175.810 175.800 0.126 0.000 1.118 87 F CA -1.096 56.913 58.000 0.016 0.000 0.915 87 F CB 1.677 40.683 39.000 0.010 0.000 1.161 87 F HN 0.603 nan 8.300 nan 0.000 0.445 88 A N 2.321 125.339 122.820 0.330 0.000 2.880 88 A HA 0.520 4.840 4.320 -0.000 0.000 0.328 88 A C -0.039 177.652 177.584 0.178 0.000 1.440 88 A CA -0.503 51.672 52.037 0.230 0.000 1.068 88 A CB -0.825 18.218 19.000 0.072 0.000 1.163 88 A HN 0.693 nan 8.150 nan 0.000 0.510 89 T N 0.332 115.041 114.554 0.258 0.000 2.875 89 T HA 0.629 4.978 4.350 -0.000 0.000 0.284 89 T C -2.797 172.125 174.700 0.370 0.000 0.995 89 T CA -2.100 60.153 62.100 0.256 0.000 1.060 89 T CB 1.295 70.255 68.868 0.153 0.000 0.967 89 T HN 0.251 nan 8.240 nan 0.000 0.476 90 P HA 0.434 nan 4.420 nan 0.000 0.272 90 P C -0.927 176.441 177.300 0.114 0.000 1.240 90 P CA -0.610 62.651 63.100 0.269 0.000 0.791 90 P CB 0.544 32.367 31.700 0.205 0.000 0.978 91 V N 1.061 120.981 119.914 0.010 0.000 2.808 91 V HA 0.204 4.324 4.120 -0.000 0.000 0.308 91 V C -0.689 175.424 176.094 0.032 0.000 1.099 91 V CA -0.599 61.720 62.300 0.031 0.000 0.920 91 V CB 2.236 34.108 31.823 0.082 0.000 1.014 91 V HN 0.518 nan 8.190 nan 0.000 0.425 92 D N 6.000 126.488 120.400 0.146 0.000 2.325 92 D HA 0.267 4.907 4.640 -0.000 0.000 0.251 92 D C -1.727 174.718 176.300 0.242 0.000 1.196 92 D CA -1.516 52.620 54.000 0.227 0.000 0.866 92 D CB 2.288 43.343 40.800 0.426 0.000 1.101 92 D HN 0.245 nan 8.370 nan 0.000 0.476 93 P HA -0.125 nan 4.420 nan 0.000 0.223 93 P C 1.479 178.778 177.300 -0.002 0.000 1.144 93 P CA 0.136 63.242 63.100 0.011 0.000 0.783 93 P CB 0.318 31.982 31.700 -0.061 0.000 0.771 94 L N -2.091 119.117 121.223 -0.025 0.000 2.187 94 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 94 L C 1.893 178.623 176.870 -0.233 0.000 1.100 94 L CA 1.724 56.414 54.840 -0.250 0.000 0.765 94 L CB -1.312 40.477 42.059 -0.451 0.000 0.904 94 L HN -0.042 nan 8.230 nan 0.000 0.437 95 F N -1.952 118.048 119.950 0.083 0.000 2.219 95 F HA -0.025 4.502 4.527 -0.000 0.000 0.294 95 F C 2.418 178.249 175.800 0.051 0.000 1.086 95 F CA 1.121 59.196 58.000 0.126 0.000 1.330 95 F CB -0.949 38.145 39.000 0.157 0.000 1.047 95 F HN 0.029 nan 8.300 nan 0.000 0.495 96 L N 0.397 121.728 121.223 0.179 0.000 2.027 96 L HA 0.056 4.396 4.340 -0.000 0.000 0.206 96 L C 2.662 179.553 176.870 0.036 0.000 1.074 96 L CA 2.162 57.035 54.840 0.054 0.000 0.745 96 L CB -1.985 40.016 42.059 -0.096 0.000 0.898 96 L HN 0.274 nan 8.230 nan 0.000 0.433 97 L N -1.723 119.464 121.223 -0.061 0.000 2.478 97 L HA 0.268 4.608 4.340 -0.000 0.000 0.223 97 L C 2.561 179.314 176.870 -0.196 0.000 1.140 97 L CA 1.687 56.429 54.840 -0.163 0.000 0.842 97 L CB -1.399 40.551 42.059 -0.181 0.000 0.953 97 L HN 0.627 nan 8.230 nan 0.000 0.452 98 L N -0.504 120.655 121.223 -0.106 0.000 2.083 98 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 98 L C 2.940 179.783 176.870 -0.044 0.000 1.083 98 L CA 2.043 56.832 54.840 -0.085 0.000 0.752 98 L CB -0.332 41.710 42.059 -0.030 0.000 0.899 98 L HN 0.896 nan 8.230 nan 0.000 0.433 99 H N -3.067 115.997 119.070 -0.010 0.000 2.489 99 H HA -0.219 4.337 4.556 -0.000 0.000 0.293 99 H C 1.993 177.315 175.328 -0.010 0.000 1.066 99 H CA 1.838 57.888 56.048 0.002 0.000 1.305 99 H CB -0.961 28.810 29.762 0.015 0.000 1.386 99 H HN 0.422 nan 8.280 nan 0.000 0.551 100 Y N 0.612 120.597 120.300 -0.525 0.000 2.352 100 Y HA 0.360 4.910 4.550 -0.000 0.000 0.292 100 Y C 2.798 178.610 175.900 -0.147 0.000 1.136 100 Y CA 1.794 59.681 58.100 -0.356 0.000 1.227 100 Y CB -0.639 37.596 38.460 -0.375 0.000 0.991 100 Y HN 0.600 nan 8.280 nan 0.000 0.545 101 L N -1.068 120.087 121.223 -0.114 0.000 2.858 101 L HA 0.550 4.890 4.340 -0.000 0.000 0.251 101 L C 2.278 179.133 176.870 -0.025 0.000 1.149 101 L CA 1.056 55.860 54.840 -0.059 0.000 0.955 101 L CB -1.239 40.779 42.059 -0.068 0.000 1.289 101 L HN 0.818 nan 8.230 nan 0.000 0.542 102 I N -0.405 120.161 120.570 -0.007 0.000 2.353 102 I HA 0.101 4.271 4.170 -0.000 0.000 0.248 102 I C 2.802 178.938 176.117 0.032 0.000 1.119 102 I CA 2.326 63.639 61.300 0.023 0.000 1.417 102 I CB -1.411 36.620 38.000 0.052 0.000 1.078 102 I HN 0.574 nan 8.210 nan 0.000 0.421 103 K N 0.765 121.186 120.400 0.036 0.000 2.147 103 K HA 0.236 4.556 4.320 -0.000 0.000 0.205 103 K C 2.434 179.049 176.600 0.025 0.000 1.049 103 K CA 1.671 57.980 56.287 0.037 0.000 0.936 103 K CB -1.322 31.205 32.500 0.045 0.000 0.722 103 K HN 1.204 nan 8.250 nan 0.000 0.446 104 A N -0.262 122.568 122.820 0.017 0.000 1.970 104 A HA 0.246 4.565 4.320 -0.000 0.000 0.216 104 A C 2.133 179.726 177.584 0.015 0.000 1.170 104 A CA 2.394 54.440 52.037 0.014 0.000 0.645 104 A CB -0.700 18.306 19.000 0.010 0.000 0.816 104 A HN 1.395 nan 8.150 nan 0.000 0.447 105 D N -2.826 117.584 120.400 0.016 0.000 2.429 105 D HA -0.134 4.506 4.640 -0.000 0.000 0.162 105 D C 0.859 177.168 176.300 0.015 0.000 1.615 105 D CA 2.877 56.887 54.000 0.017 0.000 1.630 105 D CB -2.087 38.725 40.800 0.020 0.000 1.347 105 D HN 1.429 nan 8.370 nan 0.000 0.454 124 N N 0.010 118.739 118.700 0.049 0.000 2.276 124 N HA 0.089 4.829 4.740 -0.000 0.000 0.212 124 N C 1.146 176.676 175.510 0.033 0.000 1.127 124 N CA 0.213 53.288 53.050 0.043 0.000 0.834 124 N CB 0.362 38.883 38.487 0.056 0.000 1.014 124 N HN 0.249 nan 8.380 nan 0.000 0.491 125 C N 0.499 119.823 119.300 0.039 0.000 2.419 125 C HA -0.062 4.398 4.460 -0.000 0.000 0.281 125 C C 2.982 177.967 174.990 -0.008 0.000 1.336 125 C CA 0.881 59.917 59.018 0.030 0.000 1.770 125 C CB -1.285 26.493 27.740 0.064 0.000 1.929 125 C HN 0.476 nan 8.230 nan 0.000 0.509 126 I N 0.109 120.676 120.570 -0.005 0.000 2.179 126 I HA 0.037 4.207 4.170 -0.000 0.000 0.242 126 I C 2.676 178.779 176.117 -0.024 0.000 1.088 126 I CA 2.747 64.037 61.300 -0.017 0.000 1.357 126 I CB -1.646 36.350 38.000 -0.007 0.000 1.051 126 I HN 0.466 nan 8.210 nan 0.000 0.409 127 L N -0.047 121.167 121.223 -0.015 0.000 2.291 127 L HA 0.357 4.697 4.340 -0.000 0.000 0.214 127 L C 2.955 179.807 176.870 -0.031 0.000 1.120 127 L CA 2.297 57.127 54.840 -0.018 0.000 0.799 127 L CB -2.072 39.984 42.059 -0.005 0.000 0.925 127 L HN 1.122 nan 8.230 nan 0.000 0.446 128 L N -1.166 120.035 121.223 -0.037 0.000 2.046 128 L HA 0.185 4.525 4.340 -0.000 0.000 0.208 128 L C 2.929 179.752 176.870 -0.078 0.000 1.077 128 L CA 3.041 57.846 54.840 -0.058 0.000 0.747 128 L CB -1.757 40.266 42.059 -0.060 0.000 0.896 128 L HN 0.905 nan 8.230 nan 0.000 0.432 129 L N -0.681 120.491 121.223 -0.085 0.000 2.168 129 L HA 0.499 4.839 4.340 -0.000 0.000 0.203 129 L C 2.458 179.270 176.870 -0.097 0.000 1.078 129 L CA 1.598 56.372 54.840 -0.110 0.000 0.780 129 L CB -1.827 40.150 42.059 -0.137 0.000 0.939 129 L HN 0.722 nan 8.230 nan 0.000 0.451 130 K N 1.172 121.527 120.400 -0.074 0.000 2.021 130 K HA 0.562 4.882 4.320 -0.000 0.000 0.238 130 K C -0.435 176.135 176.600 -0.049 0.000 1.149 130 K CA 0.366 56.618 56.287 -0.059 0.000 1.105 130 K CB -1.431 31.044 32.500 -0.042 0.000 1.246 130 K HN 0.704 nan 8.250 nan 0.000 0.307 131 L N 2.043 123.233 121.223 -0.056 0.000 2.434 131 L HA 0.510 4.850 4.340 -0.000 0.000 0.260 131 L C -2.231 174.613 176.870 -0.044 0.000 0.983 131 L CA -2.366 52.446 54.840 -0.047 0.000 0.820 131 L CB 2.780 44.805 42.059 -0.056 0.000 1.361 131 L HN 0.388 nan 8.230 nan 0.000 0.410 132 P HA 0.160 nan 4.420 nan 0.000 0.268 132 P C 0.477 177.758 177.300 -0.031 0.000 1.204 132 P CA 0.339 63.422 63.100 -0.028 0.000 0.768 132 P CB 0.974 32.662 31.700 -0.020 0.000 0.842 133 G N 0.396 109.179 108.800 -0.028 0.000 2.204 133 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.244 133 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.244 133 G C 0.703 175.581 174.900 -0.037 0.000 1.062 133 G CA 0.087 45.171 45.100 -0.026 0.000 0.798 133 G HN 0.686 nan 8.290 nan 0.000 0.496 134 L N -2.333 118.860 121.223 -0.050 0.000 2.253 134 L HA 0.770 5.109 4.340 -0.000 0.000 0.205 134 L C 2.707 179.531 176.870 -0.077 0.000 1.078 134 L CA 2.286 57.079 54.840 -0.079 0.000 0.805 134 L CB -1.670 40.325 42.059 -0.106 0.000 0.963 134 L HN 1.143 nan 8.230 nan 0.000 0.459 135 E N 1.701 121.877 120.200 -0.040 0.000 2.077 135 E HA -0.269 4.080 4.350 -0.000 0.000 0.193 135 E C 2.168 178.783 176.600 0.025 0.000 0.989 135 E CA 1.554 57.964 56.400 0.017 0.000 0.800 135 E CB -0.732 29.007 29.700 0.065 0.000 0.746 135 E HN 0.900 nan 8.360 nan 0.000 0.452 136 K N -0.206 120.202 120.400 0.013 0.000 2.217 136 K HA 0.151 4.471 4.320 -0.000 0.000 0.202 136 K C 2.362 179.003 176.600 0.068 0.000 1.051 136 K CA 1.536 57.840 56.287 0.029 0.000 0.952 136 K CB -0.759 31.755 32.500 0.024 0.000 0.736 136 K HN 0.462 nan 8.250 nan 0.000 0.453 137 L N 1.114 122.352 121.223 0.024 0.000 2.179 137 L HA 0.172 4.512 4.340 -0.000 0.000 0.208 137 L C 2.624 179.484 176.870 -0.016 0.000 1.096 137 L CA 1.051 55.888 54.840 -0.004 0.000 0.779 137 L CB -1.441 40.572 42.059 -0.076 0.000 0.922 137 L HN 0.130 nan 8.230 nan 0.000 0.443 138 L N 0.130 121.322 121.223 -0.051 0.000 2.131 138 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 138 L C 2.801 179.639 176.870 -0.052 0.000 1.092 138 L CA 1.235 56.018 54.840 -0.096 0.000 0.759 138 L CB -0.786 41.214 42.059 -0.099 0.000 0.903 138 L HN 0.747 nan 8.230 nan 0.000 0.435 139 H N -1.962 117.107 119.070 -0.001 0.000 3.383 139 H HA 0.033 4.588 4.556 -0.000 0.000 0.283 139 H C 1.060 176.243 175.328 -0.242 0.000 1.218 139 H CA 0.460 56.459 56.048 -0.081 0.000 1.223 139 H CB -1.161 28.547 29.762 -0.089 0.000 1.352 139 H HN 0.467 nan 8.280 nan 0.000 0.654 140 H N -1.831 117.110 119.070 -0.216 0.000 2.998 140 H HA 0.065 4.621 4.556 -0.000 0.000 0.223 140 H C 1.241 176.350 175.328 -0.365 0.000 0.906 140 H CA 1.305 57.182 56.048 -0.285 0.000 1.014 140 H CB 0.693 30.171 29.762 -0.474 0.000 1.389 140 H HN 0.466 nan 8.280 nan 0.000 0.467 141 V N 0.892 120.598 119.914 -0.346 0.000 2.599 141 V HA 0.183 4.303 4.120 -0.000 0.000 0.237 141 V C 1.502 177.497 176.094 -0.165 0.000 1.081 141 V CA 1.613 63.714 62.300 -0.332 0.000 1.107 141 V CB 0.034 31.536 31.823 -0.535 0.000 0.808 141 V HN 0.496 nan 8.190 nan 0.000 0.486 155 Y N 0.232 120.306 120.300 -0.375 0.000 2.304 155 Y HA 0.782 5.332 4.550 -0.000 0.000 0.328 155 Y C -0.341 175.231 175.900 -0.547 0.000 1.123 155 Y CA -1.605 56.315 58.100 -0.299 0.000 1.218 155 Y CB 0.540 38.899 38.460 -0.167 0.000 1.207 155 Y HN 0.190 nan 8.280 nan 0.000 0.495 156 Y N 1.983 122.336 120.300 0.087 0.000 2.373 156 Y HA 0.684 5.234 4.550 -0.000 0.000 0.336 156 Y C -0.020 175.902 175.900 0.037 0.000 0.979 156 Y CA -0.999 57.109 58.100 0.014 0.000 1.080 156 Y CB 1.743 40.177 38.460 -0.043 0.000 1.190 156 Y HN 0.835 nan 8.280 nan 0.000 0.446 157 K N 0.766 121.259 120.400 0.154 0.000 2.378 157 K HA 0.795 5.115 4.320 -0.000 0.000 0.252 157 K C -1.062 175.569 176.600 0.051 0.000 0.931 157 K CA -0.348 55.992 56.287 0.089 0.000 0.794 157 K CB -0.020 32.524 32.500 0.073 0.000 1.181 157 K HN 0.832 nan 8.250 nan 0.000 0.425 158 Y N 0.991 121.306 120.300 0.026 0.000 2.359 158 Y HA 0.555 5.105 4.550 -0.000 0.000 0.330 158 Y C 0.813 176.714 175.900 0.002 0.000 1.143 158 Y CA -0.324 57.775 58.100 -0.001 0.000 1.318 158 Y CB 0.133 38.588 38.460 -0.009 0.000 1.234 158 Y HN 1.246 nan 8.280 nan 0.000 0.522 159 S N 1.336 117.031 115.700 -0.008 0.000 2.521 159 S HA 0.633 5.103 4.470 -0.000 0.000 0.295 159 S C 0.623 175.227 174.600 0.006 0.000 1.098 159 S CA -0.266 57.934 58.200 0.000 0.000 0.999 159 S CB 1.563 64.761 63.200 -0.003 0.000 1.034 159 S HN 1.437 nan 8.310 nan 0.000 0.483 160 K N 1.251 121.663 120.400 0.019 0.000 2.166 160 K HA 0.316 4.636 4.320 -0.000 0.000 0.201 160 K C 2.255 178.882 176.600 0.045 0.000 1.052 160 K CA 1.372 57.679 56.287 0.034 0.000 0.969 160 K CB -1.802 30.718 32.500 0.034 0.000 0.761 160 K HN 0.941 nan 8.250 nan 0.000 0.459 161 E N 1.777 121.998 120.200 0.035 0.000 2.110 161 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 161 E C 2.176 178.806 176.600 0.050 0.000 0.988 161 E CA 1.703 58.126 56.400 0.039 0.000 0.804 161 E CB -0.456 29.259 29.700 0.026 0.000 0.745 161 E HN 0.713 nan 8.360 nan 0.000 0.458 162 K N -0.512 119.912 120.400 0.040 0.000 2.116 162 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 162 K C 2.582 179.247 176.600 0.108 0.000 1.052 162 K CA 1.441 57.756 56.287 0.046 0.000 0.952 162 K CB 0.012 32.508 32.500 -0.006 0.000 0.729 162 K HN 0.375 nan 8.250 nan 0.000 0.446 163 T N 1.449 116.061 114.554 0.097 0.000 2.821 163 T HA -0.114 4.235 4.350 -0.000 0.000 0.267 163 T C 2.276 177.129 174.700 0.256 0.000 1.046 163 T CA 1.505 63.713 62.100 0.181 0.000 1.139 163 T CB -0.572 68.356 68.868 0.099 0.000 0.871 163 T HN 0.201 nan 8.240 nan 0.000 0.454 164 L N 1.195 122.512 121.223 0.157 0.000 2.131 164 L HA 0.224 4.564 4.340 -0.000 0.000 0.210 164 L C 2.901 179.847 176.870 0.126 0.000 1.092 164 L CA 2.435 57.352 54.840 0.128 0.000 0.759 164 L CB -2.178 39.934 42.059 0.088 0.000 0.903 164 L HN 0.584 nan 8.230 nan 0.000 0.435 165 K N -1.379 119.105 120.400 0.140 0.000 2.116 165 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 165 K C 1.949 178.654 176.600 0.176 0.000 1.052 165 K CA 1.239 57.603 56.287 0.128 0.000 0.952 165 K CB -1.242 31.324 32.500 0.109 0.000 0.729 165 K HN 0.910 nan 8.250 nan 0.000 0.446 166 W N 1.094 122.418 121.300 0.041 0.000 2.388 166 W HA -0.010 4.650 4.660 -0.000 0.000 0.294 166 W C 2.175 178.711 176.519 0.029 0.000 1.212 166 W CA 2.484 59.858 57.345 0.050 0.000 1.271 166 W CB -0.141 29.347 29.460 0.047 0.000 1.126 166 W HN 0.248 nan 8.180 nan 0.000 0.535 167 L N 0.759 121.946 121.223 -0.060 0.000 2.156 167 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 167 L C 2.095 178.884 176.870 -0.135 0.000 1.095 167 L CA 2.907 57.601 54.840 -0.243 0.000 0.770 167 L CB -2.361 39.693 42.059 -0.008 0.000 0.914 167 L HN 0.339 nan 8.230 nan 0.000 0.439 168 E N 0.413 120.593 120.200 -0.034 0.000 2.274 168 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 168 E C 2.387 178.969 176.600 -0.030 0.000 0.996 168 E CA 1.854 58.251 56.400 -0.004 0.000 0.840 168 E CB -0.864 28.854 29.700 0.030 0.000 0.772 168 E HN 0.880 nan 8.360 nan 0.000 0.491 169 K N 1.146 121.505 120.400 -0.068 0.000 2.137 169 K HA 0.057 4.377 4.320 -0.000 0.000 0.202 169 K C 2.232 178.767 176.600 -0.108 0.000 1.052 169 K CA 1.162 57.410 56.287 -0.065 0.000 0.961 169 K CB -0.215 32.263 32.500 -0.036 0.000 0.741 169 K HN 0.254 nan 8.250 nan 0.000 0.452 170 K N 0.550 120.825 120.400 -0.208 0.000 2.148 170 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 170 K C 2.109 178.656 176.600 -0.088 0.000 1.050 170 K CA 1.219 57.396 56.287 -0.185 0.000 0.942 170 K CB -0.299 32.023 32.500 -0.296 0.000 0.724 170 K HN 0.221 nan 8.250 nan 0.000 0.446 171 V N 2.427 122.305 119.914 -0.059 0.000 2.358 171 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 171 V C 1.851 177.950 176.094 0.008 0.000 1.047 171 V CA 1.563 63.864 62.300 0.002 0.000 1.035 171 V CB -0.442 31.406 31.823 0.042 0.000 0.658 171 V HN 0.334 nan 8.190 nan 0.000 0.452 172 N N -0.376 118.319 118.700 -0.008 0.000 2.409 172 N HA -0.140 4.600 4.740 -0.000 0.000 0.179 172 N C 1.869 177.366 175.510 -0.022 0.000 1.032 172 N CA 0.866 53.909 53.050 -0.010 0.000 0.898 172 N CB 0.022 38.504 38.487 -0.009 0.000 0.971 172 N HN 0.598 nan 8.380 nan 0.000 0.441 173 Q N 0.363 120.146 119.800 -0.029 0.000 2.212 173 Q HA -0.036 4.304 4.340 -0.000 0.000 0.199 173 Q C 1.658 177.645 176.000 -0.023 0.000 0.950 173 Q CA 1.184 56.971 55.803 -0.028 0.000 0.863 173 Q CB 0.219 28.936 28.738 -0.036 0.000 0.944 173 Q HN 0.420 nan 8.270 nan 0.000 0.465 174 T N -2.840 111.705 114.554 -0.015 0.000 3.043 174 T HA 0.066 4.416 4.350 -0.000 0.000 0.263 174 T C 1.987 176.696 174.700 0.015 0.000 1.094 174 T CA 0.803 62.905 62.100 0.003 0.000 1.127 174 T CB -0.471 68.403 68.868 0.010 0.000 0.905 174 T HN 0.174 nan 8.240 nan 0.000 0.490 175 V N 1.254 121.166 119.914 -0.002 0.000 2.626 175 V HA 0.378 4.498 4.120 -0.000 0.000 0.252 175 V C 2.899 178.905 176.094 -0.147 0.000 1.067 175 V CA 2.111 64.378 62.300 -0.055 0.000 1.081 175 V CB -1.313 30.479 31.823 -0.053 0.000 0.686 175 V HN 0.626 nan 8.190 nan 0.000 0.468 176 A N -0.170 122.594 122.820 -0.093 0.000 1.970 176 A HA 0.305 4.624 4.320 -0.000 0.000 0.216 176 A C 2.533 180.075 177.584 -0.069 0.000 1.170 176 A CA 1.762 53.744 52.037 -0.092 0.000 0.645 176 A CB -0.537 18.428 19.000 -0.058 0.000 0.816 176 A HN 1.116 nan 8.150 nan 0.000 0.447 177 A N -0.340 122.457 122.820 -0.038 0.000 1.930 177 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 177 A C 2.299 179.879 177.584 -0.005 0.000 1.175 177 A CA 1.885 53.913 52.037 -0.015 0.000 0.627 177 A CB -1.043 17.957 19.000 -0.000 0.000 0.815 177 A HN 1.194 nan 8.150 nan 0.000 0.443 178 L N -1.288 119.935 121.223 -0.000 0.000 2.376 178 L HA 0.240 4.580 4.340 -0.000 0.000 0.219 178 L C 2.680 179.532 176.870 -0.030 0.000 1.133 178 L CA 2.503 57.369 54.840 0.043 0.000 0.816 178 L CB -2.188 39.958 42.059 0.146 0.000 0.933 178 L HN 0.679 nan 8.230 nan 0.000 0.449 179 K N -0.890 119.433 120.400 -0.129 0.000 2.308 179 K HA 0.340 4.660 4.320 -0.000 0.000 0.197 179 K C 2.188 178.749 176.600 -0.065 0.000 1.049 179 K CA 1.637 57.837 56.287 -0.144 0.000 0.991 179 K CB -1.272 31.096 32.500 -0.219 0.000 0.836 179 K HN 0.712 nan 8.250 nan 0.000 0.500 180 T N 0.001 114.528 114.554 -0.045 0.000 2.852 180 T HA 0.055 4.405 4.350 -0.000 0.000 0.256 180 T C 2.236 176.930 174.700 -0.010 0.000 1.038 180 T CA 1.943 64.028 62.100 -0.024 0.000 1.141 180 T CB -0.711 68.145 68.868 -0.020 0.000 0.869 180 T HN 0.554 nan 8.240 nan 0.000 0.439 181 N N 0.647 119.345 118.700 -0.003 0.000 2.463 181 N HA 0.323 5.063 4.740 -0.000 0.000 0.181 181 N C 1.083 176.599 175.510 0.010 0.000 1.078 181 N CA 1.535 54.588 53.050 0.004 0.000 0.902 181 N CB -1.090 37.402 38.487 0.007 0.000 0.970 181 N HN 1.404 nan 8.380 nan 0.000 0.451 182 N N -2.017 116.691 118.700 0.014 0.000 2.525 182 N HA 0.308 5.048 4.740 -0.000 0.000 0.283 182 N C 0.099 175.625 175.510 0.026 0.000 1.259 182 N CA 0.703 53.768 53.050 0.025 0.000 0.689 182 N CB -2.267 36.230 38.487 0.015 0.000 0.899 182 N HN 1.787 nan 8.380 nan 0.000 0.541 183 V N -0.612 119.327 119.914 0.041 0.000 2.407 183 V HA 0.855 4.975 4.120 -0.000 0.000 0.278 183 V C 0.755 176.792 176.094 -0.095 0.000 1.037 183 V CA 0.268 62.571 62.300 0.005 0.000 0.900 183 V CB 0.829 32.688 31.823 0.060 0.000 0.983 183 V HN 1.606 nan 8.190 nan 0.000 0.459 207 D N -0.628 119.763 120.400 -0.014 0.000 2.348 207 D HA 0.050 4.690 4.640 -0.000 0.000 0.216 207 D C 1.276 177.514 176.300 -0.103 0.000 0.970 207 D CA 1.562 55.502 54.000 -0.100 0.000 0.889 207 D CB -0.593 40.087 40.800 -0.200 0.000 0.912 207 D HN 0.555 nan 8.370 nan 0.000 0.524 208 Y N 0.112 120.421 120.300 0.014 0.000 2.352 208 Y HA 0.011 4.561 4.550 -0.000 0.000 0.292 208 Y C 3.251 179.216 175.900 0.108 0.000 1.136 208 Y CA 1.083 59.213 58.100 0.049 0.000 1.227 208 Y CB -0.771 37.698 38.460 0.015 0.000 0.991 208 Y HN 0.386 nan 8.280 nan 0.000 0.545 209 I N 0.947 121.641 120.570 0.206 0.000 2.087 209 I HA -0.360 3.810 4.170 -0.000 0.000 0.240 209 I C 2.485 178.690 176.117 0.146 0.000 1.054 209 I CA 3.412 64.798 61.300 0.143 0.000 1.311 209 I CB -1.812 36.238 38.000 0.083 0.000 1.024 209 I HN 0.365 nan 8.210 nan 0.000 0.402 210 R N -1.282 119.294 120.500 0.127 0.000 2.115 210 R HA -0.096 4.244 4.340 -0.000 0.000 0.226 210 R C 2.238 178.651 176.300 0.188 0.000 1.100 210 R CA 1.451 57.629 56.100 0.130 0.000 0.980 210 R CB -1.872 28.476 30.300 0.080 0.000 0.875 210 R HN 0.900 nan 8.270 nan 0.000 0.445 211 Y N 0.662 121.004 120.300 0.070 0.000 2.163 211 Y HA 0.025 4.575 4.550 -0.000 0.000 0.288 211 Y C 2.845 178.792 175.900 0.078 0.000 1.136 211 Y CA 1.456 59.589 58.100 0.056 0.000 1.147 211 Y CB -0.188 38.283 38.460 0.018 0.000 0.987 211 Y HN 0.359 nan 8.280 nan 0.000 0.509 212 A N -1.009 121.978 122.820 0.278 0.000 2.014 212 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 212 A C 2.189 179.829 177.584 0.094 0.000 1.163 212 A CA 1.573 53.715 52.037 0.175 0.000 0.652 212 A CB -1.118 17.988 19.000 0.178 0.000 0.808 212 A HN 0.724 nan 8.150 nan 0.000 0.449 213 H N -0.120 118.968 119.070 0.031 0.000 2.357 213 H HA -0.075 4.480 4.556 -0.000 0.000 0.301 213 H C 2.120 177.435 175.328 -0.022 0.000 1.082 213 H CA 1.643 57.695 56.048 0.007 0.000 1.342 213 H CB -0.333 29.439 29.762 0.018 0.000 1.389 213 H HN 0.392 nan 8.280 nan 0.000 0.511 214 G N 0.705 109.446 108.800 -0.098 0.000 2.509 214 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 214 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 214 G C 1.914 176.689 174.900 -0.208 0.000 1.124 214 G CA 0.348 45.341 45.100 -0.178 0.000 0.776 214 G HN 0.345 nan 8.290 nan 0.000 0.547 215 L N -0.325 120.788 121.223 -0.184 0.000 2.095 215 L HA 0.142 4.482 4.340 -0.000 0.000 0.204 215 L C 2.503 179.287 176.870 -0.143 0.000 1.080 215 L CA 0.565 55.311 54.840 -0.156 0.000 0.759 215 L CB -0.148 41.847 42.059 -0.107 0.000 0.914 215 L HN 0.129 nan 8.230 nan 0.000 0.439 216 I N -0.672 119.813 120.570 -0.142 0.000 2.928 216 I HA -0.169 4.001 4.170 -0.000 0.000 0.266 216 I C 2.526 178.586 176.117 -0.094 0.000 1.234 216 I CA 0.863 62.098 61.300 -0.107 0.000 1.483 216 I CB -0.228 37.736 38.000 -0.059 0.000 1.097 216 I HN 0.239 nan 8.210 nan 0.000 0.455 217 S N -0.201 115.398 115.700 -0.168 0.000 2.447 217 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 217 S C 1.332 175.893 174.600 -0.065 0.000 1.006 217 S CA 1.274 59.392 58.200 -0.138 0.000 0.957 217 S CB -0.451 62.628 63.200 -0.203 0.000 0.773 217 S HN 0.404 nan 8.310 nan 0.000 0.507 218 D N -0.231 120.126 120.400 -0.072 0.000 2.340 218 D HA 0.190 4.830 4.640 -0.000 0.000 0.220 218 D C 1.283 177.569 176.300 -0.023 0.000 1.039 218 D CA 1.047 55.018 54.000 -0.047 0.000 0.866 218 D CB -0.100 40.661 40.800 -0.066 0.000 0.913 218 D HN 0.713 nan 8.370 nan 0.000 0.523 219 Y N -0.413 119.878 120.300 -0.014 0.000 2.527 219 Y HA 0.599 5.149 4.550 -0.000 0.000 0.247 219 Y C 0.276 176.284 175.900 0.179 0.000 1.138 219 Y CA -0.647 57.468 58.100 0.024 0.000 1.228 219 Y CB 0.524 38.874 38.460 -0.184 0.000 1.252 219 Y HN -0.068 nan 8.280 nan 0.000 0.531 220 I N 0.906 121.566 120.570 0.150 0.000 2.722 220 I HA 0.524 4.694 4.170 -0.000 0.000 0.292 220 I C -2.325 173.856 176.117 0.106 0.000 1.267 220 I CA -2.832 58.575 61.300 0.179 0.000 1.036 220 I CB 2.744 40.899 38.000 0.259 0.000 1.281 220 I HN -0.122 nan 8.210 nan 0.000 0.423 221 P HA 0.048 nan 4.420 nan 0.000 0.235 221 P C 0.800 178.142 177.300 0.070 0.000 1.177 221 P CA 0.639 63.782 63.100 0.072 0.000 0.785 221 P CB 0.115 31.857 31.700 0.069 0.000 0.885 222 K N 0.206 120.657 120.400 0.085 0.000 2.555 222 K HA 0.067 4.387 4.320 -0.000 0.000 0.193 222 K C 1.990 178.641 176.600 0.085 0.000 1.032 222 K CA 1.510 57.847 56.287 0.083 0.000 1.004 222 K CB -1.726 30.830 32.500 0.093 0.000 0.804 222 K HN 0.364 nan 8.250 nan 0.000 0.496 223 E N 0.049 120.293 120.200 0.073 0.000 2.265 223 E HA 0.134 4.484 4.350 -0.000 0.000 0.196 223 E C 2.433 179.089 176.600 0.094 0.000 0.996 223 E CA 1.436 57.872 56.400 0.061 0.000 0.832 223 E CB -1.267 28.419 29.700 -0.023 0.000 0.756 223 E HN 0.892 nan 8.360 nan 0.000 0.491 224 L N -0.062 121.204 121.223 0.073 0.000 2.141 224 L HA 0.351 4.691 4.340 -0.000 0.000 0.209 224 L C 2.926 179.841 176.870 0.074 0.000 1.094 224 L CA 2.802 57.684 54.840 0.070 0.000 0.763 224 L CB -1.570 40.520 42.059 0.051 0.000 0.908 224 L HN 0.671 nan 8.230 nan 0.000 0.437 225 S N -0.503 115.241 115.700 0.074 0.000 2.496 225 S HA 0.356 4.826 4.470 -0.000 0.000 0.224 225 S C 1.127 175.776 174.600 0.082 0.000 0.996 225 S CA 0.997 59.238 58.200 0.068 0.000 0.927 225 S CB -0.829 62.407 63.200 0.061 0.000 0.774 225 S HN 0.950 nan 8.310 nan 0.000 0.524 226 D N 0.000 120.472 120.400 0.119 0.000 6.856 226 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 226 D CA 0.000 54.096 54.000 0.159 0.000 0.868 226 D CB 0.000 40.908 40.800 0.181 0.000 0.688 226 D HN 0.000 nan 8.370 nan 0.000 0.683