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 3niv_1_B DATA FIRST_RESID 1 DATA SEQUENCE LILYDYFRST ACYRVRIALN LKKIAYEKIE VXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXVPSLDIN GQILSQSXAI IDYLEEIHPE XPLLPKDPFX KATLKSXALI DATA SEQUENCE VACDXHPLNN LRVLNRLKEQ FNANEEQVLE WYHHWLKTGF DAFEEKLGAL DATA SEQUENCE ERDKPVCFGS EVGLADVCLI PQVYNAHRFH FDXASYPIIN EINEYCLTLP DATA SEQUENCE AFHDAAPEAI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.912 176.870 0.070 0.000 1.165 1 L CA 0.000 54.884 54.840 0.073 0.000 0.813 1 L CB 0.000 42.124 42.059 0.108 0.000 0.961 2 I N 4.569 125.147 120.570 0.014 0.000 2.474 2 I HA 0.509 4.681 4.170 0.003 0.000 0.294 2 I C -0.825 175.226 176.117 -0.109 0.000 1.005 2 I CA -0.526 60.734 61.300 -0.067 0.000 1.113 2 I CB 1.934 39.804 38.000 -0.217 0.000 1.289 2 I HN 0.384 nan 8.210 nan 0.000 0.436 3 L N 6.985 128.157 121.223 -0.085 0.000 2.316 3 L HA 0.503 4.845 4.340 0.003 0.000 0.280 3 L C -1.378 175.425 176.870 -0.111 0.000 1.006 3 L CA -0.151 54.654 54.840 -0.057 0.000 0.836 3 L CB 0.348 42.404 42.059 -0.005 0.000 1.221 3 L HN 0.348 nan 8.230 nan 0.000 0.418 4 Y N 3.587 123.921 120.300 0.057 0.000 2.436 4 Y HA 0.423 4.976 4.550 0.004 0.000 0.336 4 Y C 0.178 176.124 175.900 0.078 0.000 1.049 4 Y CA 0.056 58.194 58.100 0.064 0.000 1.294 4 Y CB 0.705 39.190 38.460 0.040 0.000 1.179 4 Y HN 0.623 nan 8.280 nan 0.000 0.520 5 D N 1.803 122.338 120.400 0.225 0.000 2.732 5 D HA 0.286 4.928 4.640 0.003 0.000 0.229 5 D C -2.069 174.395 176.300 0.273 0.000 1.152 5 D CA -0.636 53.482 54.000 0.197 0.000 0.854 5 D CB 1.189 42.079 40.800 0.150 0.000 1.590 5 D HN 0.316 nan 8.370 nan 0.000 0.468 6 Y N 4.227 124.581 120.300 0.089 0.000 2.376 6 Y HA 0.271 4.823 4.550 0.004 0.000 0.340 6 Y C 0.354 176.274 175.900 0.033 0.000 0.965 6 Y CA -1.502 56.647 58.100 0.081 0.000 1.078 6 Y CB 0.880 39.353 38.460 0.022 0.000 1.193 6 Y HN 0.458 nan 8.280 nan 0.000 0.452 7 F N 2.963 122.595 119.950 -0.530 0.000 2.216 7 F HA 0.072 4.601 4.527 0.003 0.000 0.300 7 F C 1.455 176.955 175.800 -0.499 0.000 1.085 7 F CA 1.283 59.015 58.000 -0.446 0.000 1.326 7 F CB -0.034 38.748 39.000 -0.364 0.000 1.027 7 F HN 0.449 nan 8.300 nan 0.000 0.497 8 R N 0.690 120.219 120.500 -1.620 0.000 2.432 8 R HA 0.179 4.521 4.340 0.003 0.000 0.260 8 R C 0.371 176.496 176.300 -0.292 0.000 0.935 8 R CA 0.031 55.577 56.100 -0.924 0.000 1.080 8 R CB 0.189 29.885 30.300 -1.007 0.000 1.155 8 R HN 0.264 nan 8.270 nan 0.000 0.531 9 S N 0.243 115.860 115.700 -0.137 0.000 2.455 9 S HA 0.010 4.482 4.470 0.003 0.000 0.278 9 S C 1.352 176.010 174.600 0.096 0.000 1.216 9 S CA -0.331 57.951 58.200 0.137 0.000 1.055 9 S CB 1.329 64.676 63.200 0.245 0.000 0.939 9 S HN 0.370 nan 8.310 nan 0.000 0.494 10 T N 3.511 118.157 114.554 0.152 0.000 2.915 10 T HA -0.030 4.322 4.350 0.003 0.000 0.269 10 T C 1.957 176.634 174.700 -0.039 0.000 1.071 10 T CA 0.914 63.078 62.100 0.108 0.000 1.132 10 T CB -0.517 68.435 68.868 0.139 0.000 0.878 10 T HN 0.722 nan 8.240 nan 0.000 0.479 11 A N 0.904 123.662 122.820 -0.102 0.000 1.873 11 A HA -0.027 4.295 4.320 0.003 0.000 0.215 11 A C 2.711 180.278 177.584 -0.029 0.000 1.186 11 A CA 1.399 53.355 52.037 -0.134 0.000 0.616 11 A CB -1.378 17.570 19.000 -0.087 0.000 0.823 11 A HN 0.689 nan 8.150 nan 0.000 0.442 12 C N -2.035 117.286 119.300 0.034 0.000 2.435 12 C HA -0.063 4.399 4.460 0.003 0.000 0.279 12 C C 2.460 177.493 174.990 0.071 0.000 1.321 12 C CA 0.866 59.912 59.018 0.047 0.000 1.752 12 C CB -1.516 26.269 27.740 0.074 0.000 1.959 12 C HN 0.688 nan 8.230 nan 0.000 0.500 13 Y N 2.413 122.657 120.300 -0.094 0.000 2.128 13 Y HA -0.175 4.376 4.550 0.003 0.000 0.284 13 Y C 2.535 178.359 175.900 -0.127 0.000 1.154 13 Y CA 1.504 59.531 58.100 -0.121 0.000 1.149 13 Y CB -0.849 37.517 38.460 -0.156 0.000 0.976 13 Y HN 0.314 nan 8.280 nan 0.000 0.505 14 R N -0.807 119.681 120.500 -0.020 0.000 2.096 14 R HA -0.183 4.159 4.340 0.003 0.000 0.240 14 R C 2.225 178.470 176.300 -0.092 0.000 1.139 14 R CA 2.074 58.099 56.100 -0.125 0.000 0.952 14 R CB -0.847 29.375 30.300 -0.129 0.000 0.854 14 R HN 0.251 nan 8.270 nan 0.000 0.436 15 V N 0.875 120.754 119.914 -0.059 0.000 2.379 15 V HA -0.201 3.921 4.120 0.003 0.000 0.245 15 V C 2.323 178.351 176.094 -0.108 0.000 1.044 15 V CA 1.604 63.852 62.300 -0.087 0.000 1.036 15 V CB -0.542 31.232 31.823 -0.082 0.000 0.664 15 V HN 0.291 nan 8.190 nan 0.000 0.453 16 R N -0.126 120.346 120.500 -0.046 0.000 2.096 16 R HA -0.173 4.170 4.340 0.003 0.000 0.240 16 R C 2.260 178.537 176.300 -0.038 0.000 1.139 16 R CA 1.967 58.059 56.100 -0.014 0.000 0.952 16 R CB -0.565 29.769 30.300 0.057 0.000 0.854 16 R HN 0.447 nan 8.270 nan 0.000 0.436 17 I N 0.533 121.061 120.570 -0.071 0.000 2.127 17 I HA -0.307 3.865 4.170 0.003 0.000 0.241 17 I C 2.673 178.656 176.117 -0.224 0.000 1.075 17 I CA 1.516 62.675 61.300 -0.234 0.000 1.334 17 I CB -0.565 37.155 38.000 -0.467 0.000 1.040 17 I HN 0.221 nan 8.210 nan 0.000 0.405 18 A N 0.832 123.541 122.820 -0.186 0.000 1.933 18 A HA -0.162 4.160 4.320 0.003 0.000 0.218 18 A C 2.303 179.805 177.584 -0.138 0.000 1.175 18 A CA 1.417 53.365 52.037 -0.149 0.000 0.628 18 A CB -0.866 18.065 19.000 -0.116 0.000 0.814 18 A HN 0.407 nan 8.150 nan 0.000 0.444 19 L N -0.603 120.534 121.223 -0.144 0.000 2.083 19 L HA -0.229 4.113 4.340 0.003 0.000 0.209 19 L C 2.352 179.196 176.870 -0.043 0.000 1.083 19 L CA 1.684 56.446 54.840 -0.130 0.000 0.752 19 L CB -0.599 41.303 42.059 -0.263 0.000 0.899 19 L HN 0.518 nan 8.230 nan 0.000 0.433 20 N N -0.257 118.425 118.700 -0.029 0.000 2.135 20 N HA -0.114 4.628 4.740 0.003 0.000 0.186 20 N C 1.943 177.432 175.510 -0.035 0.000 1.027 20 N CA 0.683 53.729 53.050 -0.006 0.000 0.849 20 N CB -0.031 38.453 38.487 -0.006 0.000 1.002 20 N HN 0.216 nan 8.380 nan 0.000 0.425 21 L N 1.076 122.256 121.223 -0.072 0.000 2.131 21 L HA -0.138 4.205 4.340 0.003 0.000 0.210 21 L C 1.752 178.584 176.870 -0.063 0.000 1.092 21 L CA 1.211 56.024 54.840 -0.045 0.000 0.759 21 L CB -0.125 41.904 42.059 -0.050 0.000 0.903 21 L HN 0.112 nan 8.230 nan 0.000 0.435 22 K N -0.031 120.288 120.400 -0.135 0.000 2.404 22 K HA 0.060 4.382 4.320 0.003 0.000 0.194 22 K C 0.063 176.499 176.600 -0.272 0.000 1.023 22 K CA -0.119 55.996 56.287 -0.286 0.000 1.094 22 K CB 0.358 32.577 32.500 -0.467 0.000 0.841 22 K HN 0.096 nan 8.250 nan 0.000 0.523 23 K N 1.122 121.460 120.400 -0.105 0.000 3.071 23 K HA -0.199 4.123 4.320 0.003 0.000 0.262 23 K C -0.454 176.135 176.600 -0.018 0.000 0.977 23 K CA 0.685 56.953 56.287 -0.030 0.000 0.721 23 K CB -1.759 30.745 32.500 0.006 0.000 1.293 23 K HN 0.315 nan 8.250 nan 0.000 0.475 24 I N 1.129 121.678 120.570 -0.036 0.000 2.371 24 I HA 0.157 4.329 4.170 0.003 0.000 0.290 24 I C 1.051 177.271 176.117 0.172 0.000 1.028 24 I CA -0.336 60.986 61.300 0.036 0.000 1.345 24 I CB 1.108 39.096 38.000 -0.021 0.000 1.407 24 I HN 0.189 nan 8.210 nan 0.000 0.501 25 A N 7.553 130.457 122.820 0.140 0.000 2.388 25 A HA 0.594 4.916 4.320 0.003 0.000 0.257 25 A C -0.776 176.938 177.584 0.215 0.000 1.095 25 A CA 0.034 52.142 52.037 0.119 0.000 0.791 25 A CB 0.266 19.293 19.000 0.044 0.000 1.029 25 A HN 0.749 nan 8.150 nan 0.000 0.489 26 Y N -1.403 118.889 120.300 -0.014 0.000 2.641 26 Y HA 0.599 5.150 4.550 0.003 0.000 0.333 26 Y C -0.897 174.982 175.900 -0.034 0.000 1.174 26 Y CA -1.109 56.979 58.100 -0.020 0.000 1.057 26 Y CB 0.726 39.174 38.460 -0.019 0.000 1.322 26 Y HN 0.616 nan 8.280 nan 0.000 0.457 27 E N 2.592 122.804 120.200 0.020 0.000 2.227 27 E HA 0.286 4.638 4.350 0.003 0.000 0.282 27 E C -1.194 175.404 176.600 -0.004 0.000 1.015 27 E CA -0.993 55.361 56.400 -0.077 0.000 0.823 27 E CB 1.649 31.317 29.700 -0.054 0.000 1.081 27 E HN 0.462 nan 8.360 nan 0.000 0.396 28 K N 4.128 124.476 120.400 -0.087 0.000 2.206 28 K HA 0.422 4.745 4.320 0.003 0.000 0.264 28 K C -1.067 175.513 176.600 -0.033 0.000 0.967 28 K CA -0.476 55.819 56.287 0.012 0.000 0.844 28 K CB 0.760 33.262 32.500 0.004 0.000 1.099 28 K HN 0.480 nan 8.250 nan 0.000 0.441 29 I N 3.698 124.243 120.570 -0.041 0.000 2.410 29 I HA 0.176 4.348 4.170 0.003 0.000 0.286 29 I C -0.303 175.861 176.117 0.078 0.000 1.009 29 I CA -0.870 60.419 61.300 -0.018 0.000 1.111 29 I CB 1.861 39.806 38.000 -0.092 0.000 1.262 29 I HN 0.455 nan 8.210 nan 0.000 0.443 30 E N 6.440 126.700 120.200 0.100 0.000 1.941 30 E HA 0.156 4.508 4.350 0.003 0.000 0.275 30 E C 0.119 176.832 176.600 0.189 0.000 1.113 30 E CA -0.195 56.304 56.400 0.165 0.000 0.878 30 E CB 1.058 30.843 29.700 0.142 0.000 1.070 30 E HN 0.504 nan 8.360 nan 0.000 0.399 55 P HA 0.642 nan 4.420 nan 0.000 0.277 55 P C -0.635 176.706 177.300 0.068 0.000 1.240 55 P CA -0.053 63.095 63.100 0.079 0.000 0.798 55 P CB 1.520 33.248 31.700 0.047 0.000 0.979 56 S N 1.285 117.061 115.700 0.126 0.000 2.557 56 S HA 0.431 4.903 4.470 0.003 0.000 0.291 56 S C -0.634 174.062 174.600 0.161 0.000 1.116 56 S CA -0.678 57.595 58.200 0.120 0.000 0.992 56 S CB 1.378 64.638 63.200 0.099 0.000 1.028 56 S HN 0.352 nan 8.310 nan 0.000 0.484 57 L N 2.941 124.194 121.223 0.050 0.000 2.275 57 L HA 0.508 4.850 4.340 0.003 0.000 0.288 57 L C -0.622 176.260 176.870 0.020 0.000 1.046 57 L CA -0.010 54.833 54.840 0.005 0.000 0.805 57 L CB 0.980 42.991 42.059 -0.080 0.000 1.193 57 L HN 0.672 nan 8.230 nan 0.000 0.426 58 D N 5.510 125.944 120.400 0.057 0.000 2.454 58 D HA 0.248 4.890 4.640 0.003 0.000 0.225 58 D C -0.880 175.438 176.300 0.029 0.000 1.081 58 D CA -0.346 53.700 54.000 0.076 0.000 0.864 58 D CB 0.480 41.383 40.800 0.172 0.000 1.040 58 D HN 0.311 nan 8.370 nan 0.000 0.517 59 I N 3.517 124.086 120.570 -0.002 0.000 2.291 59 I HA 0.177 4.349 4.170 0.003 0.000 0.290 59 I C 0.532 176.670 176.117 0.036 0.000 1.050 59 I CA -0.580 60.736 61.300 0.026 0.000 1.245 59 I CB 0.236 38.246 38.000 0.018 0.000 1.405 59 I HN 0.220 nan 8.210 nan 0.000 0.478 60 N N 5.795 124.522 118.700 0.046 0.000 2.688 60 N HA -0.225 4.517 4.740 0.003 0.000 0.258 60 N C 1.219 176.750 175.510 0.035 0.000 1.016 60 N CA 1.165 54.239 53.050 0.041 0.000 0.747 60 N CB -0.741 37.773 38.487 0.044 0.000 0.895 60 N HN 1.167 nan 8.380 nan 0.000 0.543 61 G N -0.636 108.188 108.800 0.040 0.000 2.328 61 G HA2 -0.383 3.580 3.960 0.003 0.000 0.256 61 G HA3 -0.383 3.580 3.960 0.003 0.000 0.256 61 G C 0.069 174.986 174.900 0.029 0.000 1.014 61 G CA 0.759 45.883 45.100 0.039 0.000 0.620 61 G HN 0.568 nan 8.290 nan 0.000 0.530 62 Q N 0.924 120.734 119.800 0.017 0.000 2.288 62 Q HA 0.575 4.917 4.340 0.003 0.000 0.258 62 Q C 0.699 176.687 176.000 -0.020 0.000 0.957 62 Q CA -0.147 55.653 55.803 -0.005 0.000 0.919 62 Q CB 0.904 29.634 28.738 -0.013 0.000 1.185 62 Q HN 0.726 nan 8.270 nan 0.000 0.408 63 I N 0.473 121.028 120.570 -0.024 0.000 2.460 63 I HA 0.645 4.817 4.170 0.003 0.000 0.298 63 I C -1.132 174.943 176.117 -0.070 0.000 0.989 63 I CA -1.240 60.045 61.300 -0.026 0.000 1.173 63 I CB 1.213 39.211 38.000 -0.004 0.000 1.338 63 I HN 0.389 nan 8.210 nan 0.000 0.456 64 L N 4.700 125.868 121.223 -0.092 0.000 2.401 64 L HA 0.558 4.900 4.340 0.003 0.000 0.266 64 L C 0.518 177.344 176.870 -0.073 0.000 0.991 64 L CA 0.280 55.048 54.840 -0.119 0.000 0.818 64 L CB 2.306 44.219 42.059 -0.242 0.000 1.321 64 L HN 0.834 nan 8.230 nan 0.000 0.413 65 S N 1.659 117.326 115.700 -0.057 0.000 2.687 65 S HA 0.343 4.815 4.470 0.003 0.000 0.247 65 S C 0.097 174.683 174.600 -0.023 0.000 1.050 65 S CA -0.337 57.843 58.200 -0.033 0.000 1.063 65 S CB 0.161 63.341 63.200 -0.034 0.000 1.039 65 S HN 0.644 nan 8.310 nan 0.000 0.580 66 Q N 3.076 122.861 119.800 -0.026 0.000 2.290 66 Q HA 0.420 4.762 4.340 0.003 0.000 0.259 66 Q C 0.235 176.223 176.000 -0.019 0.000 0.941 66 Q CA -0.090 55.703 55.803 -0.017 0.000 0.912 66 Q CB 1.973 30.702 28.738 -0.015 0.000 1.244 66 Q HN 0.619 nan 8.270 nan 0.000 0.441 70 I N 1.124 121.703 120.570 0.016 0.000 2.163 70 I HA -0.273 3.899 4.170 0.003 0.000 0.243 70 I C 2.342 178.513 176.117 0.090 0.000 1.085 70 I CA 2.075 63.395 61.300 0.033 0.000 1.347 70 I CB -0.351 37.639 38.000 -0.016 0.000 1.044 70 I HN 0.415 nan 8.210 nan 0.000 0.408 71 I N 0.547 121.137 120.570 0.034 0.000 2.179 71 I HA -0.306 3.866 4.170 0.003 0.000 0.242 71 I C 2.087 178.230 176.117 0.043 0.000 1.088 71 I CA 1.395 62.708 61.300 0.020 0.000 1.357 71 I CB -0.520 37.472 38.000 -0.014 0.000 1.051 71 I HN 0.211 nan 8.210 nan 0.000 0.409 72 D N -0.004 120.427 120.400 0.051 0.000 2.182 72 D HA -0.241 4.401 4.640 0.003 0.000 0.201 72 D C 1.882 178.229 176.300 0.079 0.000 0.986 72 D CA 1.249 55.280 54.000 0.051 0.000 0.847 72 D CB -0.226 40.601 40.800 0.045 0.000 0.942 72 D HN 0.401 nan 8.370 nan 0.000 0.467 73 Y N 0.967 121.262 120.300 -0.009 0.000 2.200 73 Y HA -0.094 4.458 4.550 0.004 0.000 0.290 73 Y C 2.096 177.999 175.900 0.005 0.000 1.137 73 Y CA 1.212 59.311 58.100 -0.002 0.000 1.163 73 Y CB -0.300 38.156 38.460 -0.007 0.000 0.988 73 Y HN -0.084 nan 8.280 nan 0.000 0.518 74 L N 0.002 121.257 121.223 0.054 0.000 2.046 74 L HA -0.200 4.142 4.340 0.003 0.000 0.208 74 L C 2.460 179.303 176.870 -0.045 0.000 1.077 74 L CA 1.514 56.336 54.840 -0.030 0.000 0.747 74 L CB -0.555 41.505 42.059 0.002 0.000 0.896 74 L HN 0.235 nan 8.230 nan 0.000 0.432 75 E N -0.075 120.112 120.200 -0.022 0.000 2.208 75 E HA -0.229 4.123 4.350 0.003 0.000 0.193 75 E C 1.979 178.563 176.600 -0.026 0.000 0.988 75 E CA 1.019 57.417 56.400 -0.003 0.000 0.828 75 E CB 0.228 29.932 29.700 0.006 0.000 0.763 75 E HN 0.524 nan 8.360 nan 0.000 0.478 76 E N 0.541 120.695 120.200 -0.077 0.000 2.060 76 E HA -0.030 4.322 4.350 0.003 0.000 0.189 76 E C 2.130 178.647 176.600 -0.138 0.000 0.974 76 E CA 0.392 56.736 56.400 -0.093 0.000 0.808 76 E CB 0.016 29.663 29.700 -0.090 0.000 0.768 76 E HN 0.108 nan 8.360 nan 0.000 0.453 77 I N -0.157 120.261 120.570 -0.255 0.000 2.394 77 I HA -0.179 3.994 4.170 0.003 0.000 0.251 77 I C 0.812 176.871 176.117 -0.096 0.000 1.136 77 I CA 1.066 62.214 61.300 -0.254 0.000 1.425 77 I CB 0.019 37.716 38.000 -0.505 0.000 1.079 77 I HN 0.208 nan 8.210 nan 0.000 0.425 78 H N 0.715 119.704 119.070 -0.135 0.000 2.348 78 H HA 0.212 4.770 4.556 0.002 0.000 0.232 78 H C -2.051 173.246 175.328 -0.052 0.000 1.419 78 H CA -1.678 54.325 56.048 -0.074 0.000 1.416 78 H CB 0.890 30.618 29.762 -0.056 0.000 1.510 78 H HN -0.112 nan 8.280 nan 0.000 0.507 79 P HA -0.185 nan 4.420 nan 0.000 0.217 79 P C 0.020 177.363 177.300 0.071 0.000 1.148 79 P CA 1.194 64.304 63.100 0.018 0.000 0.828 79 P CB 0.341 32.020 31.700 -0.035 0.000 0.783 83 L N 0.656 121.911 121.223 0.052 0.000 2.591 83 L HA 0.300 4.642 4.340 0.003 0.000 0.228 83 L C 0.433 177.343 176.870 0.067 0.000 1.133 83 L CA 0.617 55.491 54.840 0.056 0.000 0.880 83 L CB -0.042 42.037 42.059 0.033 0.000 1.033 83 L HN 0.270 nan 8.230 nan 0.000 0.450 84 L N -1.472 119.789 121.223 0.063 0.000 2.424 84 L HA 0.489 4.831 4.340 0.003 0.000 0.258 84 L C -2.425 174.491 176.870 0.076 0.000 0.995 84 L CA -1.876 53.002 54.840 0.064 0.000 0.821 84 L CB 1.904 43.980 42.059 0.029 0.000 1.383 84 L HN -0.250 nan 8.230 nan 0.000 0.410 85 P HA 0.228 nan 4.420 nan 0.000 0.273 85 P C -0.140 177.204 177.300 0.074 0.000 1.250 85 P CA -0.518 62.654 63.100 0.120 0.000 0.793 85 P CB 0.852 32.669 31.700 0.195 0.000 1.011 86 K N -0.350 120.096 120.400 0.076 0.000 2.137 86 K HA -0.039 4.284 4.320 0.003 0.000 0.202 86 K C 0.371 177.002 176.600 0.053 0.000 1.052 86 K CA 0.494 56.813 56.287 0.055 0.000 0.961 86 K CB -0.331 32.199 32.500 0.050 0.000 0.741 86 K HN 0.580 nan 8.250 nan 0.000 0.452 87 D N 1.565 122.006 120.400 0.069 0.000 2.531 87 D HA -0.043 4.599 4.640 0.003 0.000 0.239 87 D C -1.880 174.453 176.300 0.056 0.000 1.144 87 D CA -1.166 52.877 54.000 0.072 0.000 0.869 87 D CB 1.198 42.056 40.800 0.098 0.000 1.160 87 D HN -0.130 nan 8.370 nan 0.000 0.484 88 P HA -0.044 nan 4.420 nan 0.000 0.217 88 P C 0.377 177.710 177.300 0.054 0.000 1.150 88 P CA 0.505 63.633 63.100 0.048 0.000 0.832 88 P CB -0.024 31.710 31.700 0.057 0.000 0.787 92 A N 1.170 123.871 122.820 -0.198 0.000 1.902 92 A HA -0.062 4.260 4.320 0.003 0.000 0.217 92 A C 1.946 179.348 177.584 -0.303 0.000 1.181 92 A CA 2.310 54.218 52.037 -0.215 0.000 0.623 92 A CB -1.078 17.805 19.000 -0.195 0.000 0.818 92 A HN 0.455 nan 8.150 nan 0.000 0.443 93 T N 0.353 114.610 114.554 -0.494 0.000 2.720 93 T HA -0.101 4.251 4.350 0.003 0.000 0.268 93 T C 1.723 176.222 174.700 -0.334 0.000 1.037 93 T CA 1.637 63.426 62.100 -0.518 0.000 1.144 93 T CB -0.326 68.095 68.868 -0.745 0.000 0.864 93 T HN 0.361 nan 8.240 nan 0.000 0.444 94 L N 0.049 121.105 121.223 -0.278 0.000 2.270 94 L HA 0.104 4.446 4.340 0.003 0.000 0.210 94 L C 2.510 179.315 176.870 -0.109 0.000 1.104 94 L CA 0.760 55.495 54.840 -0.174 0.000 0.804 94 L CB -0.275 41.716 42.059 -0.114 0.000 0.937 94 L HN 0.085 nan 8.230 nan 0.000 0.450 95 K N 0.621 120.952 120.400 -0.115 0.000 2.032 95 K HA -0.117 4.205 4.320 0.003 0.000 0.209 95 K C 1.364 177.918 176.600 -0.078 0.000 1.048 95 K CA 1.174 57.414 56.287 -0.078 0.000 0.927 95 K CB -0.151 32.300 32.500 -0.081 0.000 0.712 95 K HN 0.407 nan 8.250 nan 0.000 0.441 99 L N 0.754 121.981 121.223 0.006 0.000 2.141 99 L HA -0.043 4.299 4.340 0.003 0.000 0.209 99 L C 2.324 179.187 176.870 -0.013 0.000 1.094 99 L CA 1.419 56.249 54.840 -0.015 0.000 0.763 99 L CB -0.484 41.555 42.059 -0.034 0.000 0.908 99 L HN 0.476 nan 8.230 nan 0.000 0.437 100 I N -0.661 119.916 120.570 0.013 0.000 2.145 100 I HA -0.342 3.830 4.170 0.003 0.000 0.244 100 I C 2.431 178.543 176.117 -0.008 0.000 1.075 100 I CA 1.444 62.754 61.300 0.018 0.000 1.332 100 I CB -0.236 37.823 38.000 0.099 0.000 1.033 100 I HN 0.042 nan 8.210 nan 0.000 0.410 101 V N 0.542 120.471 119.914 0.025 0.000 2.283 101 V HA -0.200 3.922 4.120 0.003 0.000 0.243 101 V C 2.539 178.600 176.094 -0.055 0.000 1.039 101 V CA 1.916 64.184 62.300 -0.053 0.000 1.016 101 V CB -0.727 31.064 31.823 -0.054 0.000 0.650 101 V HN 0.488 nan 8.190 nan 0.000 0.449 102 A N -1.959 120.838 122.820 -0.038 0.000 2.067 102 A HA -0.188 4.134 4.320 0.003 0.000 0.219 102 A C 2.143 179.714 177.584 -0.022 0.000 1.158 102 A CA 2.046 54.061 52.037 -0.037 0.000 0.661 102 A CB -0.595 18.378 19.000 -0.044 0.000 0.801 102 A HN 0.611 nan 8.150 nan 0.000 0.452 103 C N -1.462 117.809 119.300 -0.048 0.000 2.478 103 C HA 0.240 4.702 4.460 0.003 0.000 0.397 103 C C 0.535 175.451 174.990 -0.122 0.000 1.360 103 C CA -0.375 58.600 59.018 -0.071 0.000 2.191 103 C CB -0.440 27.263 27.740 -0.062 0.000 2.654 103 C HN 0.494 nan 8.230 nan 0.000 0.548 107 P HA -0.089 nan 4.420 nan 0.000 0.217 107 P C 1.441 178.569 177.300 -0.287 0.000 1.150 107 P CA 1.143 64.091 63.100 -0.252 0.000 0.832 107 P CB 0.140 31.745 31.700 -0.158 0.000 0.787 108 L N -0.882 120.114 121.223 -0.379 0.000 2.275 108 L HA -0.063 4.279 4.340 0.003 0.000 0.215 108 L C 1.184 177.981 176.870 -0.123 0.000 1.119 108 L CA 1.699 56.289 54.840 -0.416 0.000 0.790 108 L CB -1.369 39.990 42.059 -1.167 0.000 0.919 108 L HN 0.091 nan 8.230 nan 0.000 0.443 109 N N -0.269 118.261 118.700 -0.284 0.000 2.187 109 N HA 0.005 4.747 4.740 0.003 0.000 0.212 109 N C 0.452 175.825 175.510 -0.229 0.000 1.152 109 N CA -0.072 52.783 53.050 -0.324 0.000 0.872 109 N CB -0.017 37.905 38.487 -0.941 0.000 1.025 109 N HN 0.290 nan 8.380 nan 0.000 0.514 110 N N 0.857 119.403 118.700 -0.257 0.000 2.353 110 N HA -0.093 4.649 4.740 0.003 0.000 0.248 110 N C 1.432 176.915 175.510 -0.046 0.000 1.240 110 N CA -0.222 52.709 53.050 -0.199 0.000 0.862 110 N CB 0.641 38.994 38.487 -0.224 0.000 1.086 110 N HN -0.057 nan 8.380 nan 0.000 0.453 111 L N 4.686 125.916 121.223 0.012 0.000 2.034 111 L HA -0.293 4.049 4.340 0.003 0.000 0.217 111 L C 2.472 179.347 176.870 0.007 0.000 1.077 111 L CA 1.919 56.786 54.840 0.046 0.000 0.769 111 L CB -0.684 41.410 42.059 0.059 0.000 0.890 111 L HN 0.762 nan 8.230 nan 0.000 0.435 112 R N -1.215 119.275 120.500 -0.015 0.000 2.127 112 R HA -0.122 4.220 4.340 0.003 0.000 0.238 112 R C 1.797 178.076 176.300 -0.035 0.000 1.134 112 R CA 1.943 58.028 56.100 -0.025 0.000 0.975 112 R CB -1.202 29.080 30.300 -0.030 0.000 0.865 112 R HN 0.389 nan 8.270 nan 0.000 0.447 113 V N 2.130 122.021 119.914 -0.037 0.000 2.323 113 V HA -0.174 3.948 4.120 0.003 0.000 0.244 113 V C 2.636 178.662 176.094 -0.113 0.000 1.041 113 V CA 1.506 63.776 62.300 -0.049 0.000 1.025 113 V CB -0.468 31.362 31.823 0.011 0.000 0.656 113 V HN 0.231 nan 8.190 nan 0.000 0.451 114 L N 0.324 121.502 121.223 -0.076 0.000 2.012 114 L HA -0.214 4.128 4.340 0.003 0.000 0.210 114 L C 2.533 179.356 176.870 -0.078 0.000 1.073 114 L CA 1.694 56.477 54.840 -0.095 0.000 0.748 114 L CB -0.999 41.074 42.059 0.023 0.000 0.891 114 L HN 0.375 nan 8.230 nan 0.000 0.431 115 N N 0.287 118.964 118.700 -0.039 0.000 2.061 115 N HA -0.232 4.510 4.740 0.003 0.000 0.193 115 N C 1.952 177.430 175.510 -0.053 0.000 1.030 115 N CA 1.347 54.377 53.050 -0.033 0.000 0.856 115 N CB -0.383 38.091 38.487 -0.022 0.000 1.023 115 N HN 0.189 nan 8.380 nan 0.000 0.424 116 R N 1.258 121.718 120.500 -0.067 0.000 2.105 116 R HA 0.038 4.380 4.340 0.003 0.000 0.239 116 R C 2.182 178.445 176.300 -0.062 0.000 1.135 116 R CA 0.944 57.002 56.100 -0.071 0.000 0.967 116 R CB -0.667 29.596 30.300 -0.062 0.000 0.861 116 R HN 0.254 nan 8.270 nan 0.000 0.442 117 L N -0.062 121.109 121.223 -0.087 0.000 2.046 117 L HA -0.174 4.168 4.340 0.003 0.000 0.208 117 L C 2.167 179.060 176.870 0.037 0.000 1.077 117 L CA 1.796 56.627 54.840 -0.016 0.000 0.747 117 L CB -0.343 41.545 42.059 -0.284 0.000 0.896 117 L HN 0.177 nan 8.230 nan 0.000 0.432 118 K N -0.599 119.787 120.400 -0.023 0.000 2.155 118 K HA -0.135 4.187 4.320 0.003 0.000 0.203 118 K C 2.061 178.644 176.600 -0.028 0.000 1.052 118 K CA 0.700 56.981 56.287 -0.009 0.000 0.948 118 K CB -0.016 32.477 32.500 -0.011 0.000 0.728 118 K HN 0.235 nan 8.250 nan 0.000 0.448 119 E N 1.288 121.454 120.200 -0.056 0.000 2.028 119 E HA -0.182 4.170 4.350 0.003 0.000 0.190 119 E C 2.057 178.567 176.600 -0.150 0.000 0.984 119 E CA 1.207 57.556 56.400 -0.085 0.000 0.800 119 E CB 0.204 29.853 29.700 -0.084 0.000 0.758 119 E HN 0.295 nan 8.360 nan 0.000 0.448 120 Q N -1.227 118.425 119.800 -0.248 0.000 2.187 120 Q HA -0.057 4.285 4.340 0.003 0.000 0.199 120 Q C 0.980 176.574 176.000 -0.676 0.000 0.957 120 Q CA 0.910 56.390 55.803 -0.538 0.000 0.857 120 Q CB 0.265 28.504 28.738 -0.832 0.000 0.929 120 Q HN 0.234 nan 8.270 nan 0.000 0.453 121 F N -0.599 119.312 119.950 -0.065 0.000 2.688 121 F HA 0.218 4.747 4.527 0.003 0.000 0.310 121 F C 0.227 175.999 175.800 -0.047 0.000 1.098 121 F CA -0.579 57.388 58.000 -0.055 0.000 1.228 121 F CB 0.113 39.071 39.000 -0.070 0.000 1.042 121 F HN -0.071 nan 8.300 nan 0.000 0.557 122 N N 1.838 120.572 118.700 0.056 0.000 2.698 122 N HA -0.235 4.507 4.740 0.003 0.000 0.258 122 N C 0.059 175.602 175.510 0.055 0.000 0.978 122 N CA 0.500 53.571 53.050 0.035 0.000 0.777 122 N CB -0.549 37.950 38.487 0.020 0.000 0.907 122 N HN 0.367 nan 8.380 nan 0.000 0.543 123 A N 0.806 123.664 122.820 0.063 0.000 2.425 123 A HA 0.385 4.707 4.320 0.003 0.000 0.242 123 A C 0.750 178.348 177.584 0.023 0.000 1.077 123 A CA 0.204 52.264 52.037 0.038 0.000 0.781 123 A CB 0.228 19.230 19.000 0.003 0.000 1.020 123 A HN 0.764 nan 8.150 nan 0.000 0.494 124 N N -0.065 118.648 118.700 0.022 0.000 2.502 124 N HA 0.248 4.990 4.740 0.003 0.000 0.280 124 N C 0.598 176.125 175.510 0.029 0.000 1.223 124 N CA -0.180 52.884 53.050 0.024 0.000 0.966 124 N CB 0.500 39.000 38.487 0.022 0.000 1.203 124 N HN 0.708 nan 8.380 nan 0.000 0.565 125 E N -0.271 119.949 120.200 0.034 0.000 2.048 125 E HA -0.378 3.974 4.350 0.003 0.000 0.202 125 E C 1.213 177.839 176.600 0.042 0.000 1.021 125 E CA 1.817 58.244 56.400 0.045 0.000 0.825 125 E CB -0.065 29.662 29.700 0.046 0.000 0.756 125 E HN 0.829 nan 8.360 nan 0.000 0.454 126 E N -0.149 120.069 120.200 0.031 0.000 2.265 126 E HA -0.236 4.117 4.350 0.003 0.000 0.196 126 E C 1.976 178.591 176.600 0.024 0.000 0.996 126 E CA 0.978 57.391 56.400 0.022 0.000 0.832 126 E CB 0.055 29.766 29.700 0.018 0.000 0.756 126 E HN 0.378 nan 8.360 nan 0.000 0.491 127 Q N -0.013 119.805 119.800 0.030 0.000 2.096 127 Q HA -0.071 4.271 4.340 0.003 0.000 0.197 127 Q C 2.392 178.435 176.000 0.072 0.000 0.964 127 Q CA 1.297 57.122 55.803 0.037 0.000 0.838 127 Q CB 0.275 29.024 28.738 0.017 0.000 0.906 127 Q HN 0.218 nan 8.270 nan 0.000 0.444 128 V N 1.327 121.277 119.914 0.060 0.000 2.332 128 V HA -0.259 3.863 4.120 0.003 0.000 0.248 128 V C 2.229 178.431 176.094 0.181 0.000 1.055 128 V CA 1.272 63.629 62.300 0.096 0.000 1.038 128 V CB -0.512 31.353 31.823 0.071 0.000 0.651 128 V HN 0.371 nan 8.190 nan 0.000 0.450 129 L N -0.060 121.214 121.223 0.085 0.000 2.046 129 L HA -0.152 4.190 4.340 0.003 0.000 0.208 129 L C 2.550 179.384 176.870 -0.060 0.000 1.077 129 L CA 1.946 56.767 54.840 -0.031 0.000 0.747 129 L CB -1.213 40.766 42.059 -0.133 0.000 0.896 129 L HN 0.473 nan 8.230 nan 0.000 0.432 130 E N -1.370 118.844 120.200 0.023 0.000 2.077 130 E HA -0.280 4.072 4.350 0.003 0.000 0.193 130 E C 1.928 178.595 176.600 0.112 0.000 0.989 130 E CA 1.283 57.716 56.400 0.055 0.000 0.800 130 E CB -0.251 29.473 29.700 0.040 0.000 0.746 130 E HN 0.545 nan 8.360 nan 0.000 0.452 131 W N 0.749 122.026 121.300 -0.037 0.000 2.329 131 W HA -0.293 4.369 4.660 0.003 0.000 0.324 131 W C 1.962 178.475 176.519 -0.009 0.000 1.222 131 W CA 1.516 58.826 57.345 -0.058 0.000 1.270 131 W CB -0.905 28.595 29.460 0.066 0.000 1.167 131 W HN 0.112 nan 8.180 nan 0.000 0.467 132 Y N 1.050 121.535 120.300 0.308 0.000 2.139 132 Y HA -0.327 4.225 4.550 0.003 0.000 0.282 132 Y C 2.930 178.895 175.900 0.108 0.000 1.179 132 Y CA 2.842 61.056 58.100 0.190 0.000 1.161 132 Y CB -1.174 37.323 38.460 0.061 0.000 0.970 132 Y HN 0.136 nan 8.280 nan 0.000 0.511 133 H N -3.182 116.030 119.070 0.237 0.000 2.428 133 H HA -0.150 4.408 4.556 0.004 0.000 0.296 133 H C 1.982 177.301 175.328 -0.015 0.000 1.062 133 H CA 0.828 56.992 56.048 0.193 0.000 1.350 133 H CB -0.087 29.916 29.762 0.402 0.000 1.403 133 H HN 0.442 nan 8.280 nan 0.000 0.533 134 H N -0.027 118.947 119.070 -0.161 0.000 2.353 134 H HA -0.180 4.378 4.556 0.004 0.000 0.300 134 H C 1.725 176.719 175.328 -0.556 0.000 1.090 134 H CA 1.951 57.719 56.048 -0.467 0.000 1.327 134 H CB -0.353 28.880 29.762 -0.882 0.000 1.383 134 H HN 0.363 nan 8.280 nan 0.000 0.508 135 W N 0.160 121.239 121.300 -0.368 0.000 2.436 135 W HA -0.003 4.659 4.660 0.003 0.000 0.284 135 W C 2.262 178.455 176.519 -0.543 0.000 1.225 135 W CA 0.226 57.269 57.345 -0.502 0.000 1.271 135 W CB -0.114 29.023 29.460 -0.537 0.000 1.114 135 W HN 0.161 nan 8.180 nan 0.000 0.559 136 L N 0.776 121.760 121.223 -0.398 0.000 1.994 136 L HA -0.247 4.095 4.340 0.003 0.000 0.208 136 L C 2.594 179.092 176.870 -0.620 0.000 1.071 136 L CA 1.633 56.024 54.840 -0.748 0.000 0.745 136 L CB -0.896 40.517 42.059 -1.077 0.000 0.892 136 L HN -0.013 nan 8.230 nan 0.000 0.431 137 K N -0.383 119.820 120.400 -0.328 0.000 2.026 137 K HA -0.176 4.146 4.320 0.003 0.000 0.208 137 K C 2.029 178.628 176.600 -0.002 0.000 1.048 137 K CA 1.980 58.338 56.287 0.119 0.000 0.929 137 K CB -0.086 32.561 32.500 0.246 0.000 0.713 137 K HN 0.177 nan 8.250 nan 0.000 0.439 138 T N -0.049 114.382 114.554 -0.205 0.000 2.684 138 T HA -0.123 4.229 4.350 0.003 0.000 0.267 138 T C 1.720 176.363 174.700 -0.095 0.000 1.036 138 T CA 1.521 63.524 62.100 -0.162 0.000 1.148 138 T CB -0.572 68.156 68.868 -0.233 0.000 0.863 138 T HN 0.561 nan 8.240 nan 0.000 0.436 139 G N 0.534 109.214 108.800 -0.201 0.000 2.414 139 G HA2 -0.097 3.866 3.960 0.003 0.000 0.215 139 G HA3 -0.097 3.866 3.960 0.003 0.000 0.215 139 G C 1.242 176.046 174.900 -0.160 0.000 1.188 139 G CA 0.268 45.232 45.100 -0.227 0.000 0.783 139 G HN 0.389 nan 8.290 nan 0.000 0.537 140 F N 1.847 121.660 119.950 -0.229 0.000 2.161 140 F HA -0.028 4.501 4.527 0.003 0.000 0.300 140 F C 2.421 178.149 175.800 -0.120 0.000 1.089 140 F CA 0.939 58.681 58.000 -0.429 0.000 1.282 140 F CB -0.591 37.704 39.000 -1.175 0.000 1.010 140 F HN 0.082 nan 8.300 nan 0.000 0.485 141 D N 0.065 120.635 120.400 0.284 0.000 2.116 141 D HA -0.191 4.451 4.640 0.003 0.000 0.193 141 D C 2.381 178.823 176.300 0.236 0.000 0.998 141 D CA 1.688 55.912 54.000 0.373 0.000 0.836 141 D CB -0.674 40.277 40.800 0.251 0.000 0.951 141 D HN 0.221 nan 8.370 nan 0.000 0.449 142 A N 0.034 122.945 122.820 0.151 0.000 1.877 142 A HA -0.162 4.160 4.320 0.003 0.000 0.216 142 A C 2.187 179.845 177.584 0.123 0.000 1.186 142 A CA 1.060 53.158 52.037 0.103 0.000 0.620 142 A CB -1.039 17.992 19.000 0.051 0.000 0.822 142 A HN 0.224 nan 8.150 nan 0.000 0.443 143 F N 0.609 120.584 119.950 0.042 0.000 2.046 143 F HA -0.179 4.350 4.527 0.003 0.000 0.297 143 F C 2.325 178.178 175.800 0.088 0.000 1.123 143 F CA 2.324 60.356 58.000 0.053 0.000 1.199 143 F CB -0.383 38.658 39.000 0.069 0.000 0.972 143 F HN 0.354 nan 8.300 nan 0.000 0.474 144 E N 0.451 120.912 120.200 0.434 0.000 2.097 144 E HA -0.302 4.050 4.350 0.003 0.000 0.196 144 E C 2.066 178.782 176.600 0.193 0.000 1.000 144 E CA 1.717 58.327 56.400 0.351 0.000 0.804 144 E CB -0.363 29.616 29.700 0.464 0.000 0.740 144 E HN 0.455 nan 8.360 nan 0.000 0.454 145 E N 0.735 121.029 120.200 0.158 0.000 2.033 145 E HA -0.234 4.118 4.350 0.003 0.000 0.199 145 E C 1.821 178.434 176.600 0.022 0.000 1.011 145 E CA 2.100 58.550 56.400 0.083 0.000 0.815 145 E CB -0.153 29.590 29.700 0.071 0.000 0.755 145 E HN 0.247 nan 8.360 nan 0.000 0.451 146 K N -0.537 119.836 120.400 -0.045 0.000 2.147 146 K HA -0.107 4.215 4.320 0.003 0.000 0.205 146 K C 1.965 178.504 176.600 -0.101 0.000 1.049 146 K CA 0.782 57.003 56.287 -0.110 0.000 0.936 146 K CB -0.138 32.228 32.500 -0.222 0.000 0.722 146 K HN 0.127 nan 8.250 nan 0.000 0.446 147 L N 0.459 121.634 121.223 -0.079 0.000 2.079 147 L HA -0.110 4.232 4.340 0.003 0.000 0.210 147 L C 2.300 179.194 176.870 0.041 0.000 1.081 147 L CA 1.803 56.645 54.840 0.003 0.000 0.752 147 L CB -1.351 40.775 42.059 0.112 0.000 0.896 147 L HN 0.259 nan 8.230 nan 0.000 0.433 148 G N -1.665 107.162 108.800 0.046 0.000 2.509 148 G HA2 -0.111 3.851 3.960 0.003 0.000 0.218 148 G HA3 -0.111 3.851 3.960 0.003 0.000 0.218 148 G C 1.429 176.353 174.900 0.039 0.000 1.124 148 G CA 0.683 45.812 45.100 0.049 0.000 0.776 148 G HN 0.505 nan 8.290 nan 0.000 0.547 149 A N -0.497 122.339 122.820 0.028 0.000 2.275 149 A HA 0.591 4.913 4.320 0.003 0.000 0.212 149 A C 0.802 178.415 177.584 0.048 0.000 1.201 149 A CA -0.103 51.953 52.037 0.031 0.000 0.843 149 A CB 0.054 19.065 19.000 0.019 0.000 0.873 149 A HN 0.284 nan 8.150 nan 0.000 0.492 150 L N -0.107 121.153 121.223 0.062 0.000 2.330 150 L HA 0.470 4.812 4.340 0.003 0.000 0.271 150 L C -0.276 176.682 176.870 0.148 0.000 1.013 150 L CA -0.677 54.236 54.840 0.122 0.000 0.816 150 L CB 1.636 43.773 42.059 0.131 0.000 1.287 150 L HN 0.195 nan 8.230 nan 0.000 0.435 151 E N 1.682 122.011 120.200 0.215 0.000 2.202 151 E HA 0.597 4.949 4.350 0.003 0.000 0.272 151 E C -1.069 175.560 176.600 0.048 0.000 0.951 151 E CA -0.769 55.701 56.400 0.116 0.000 0.813 151 E CB 2.216 31.974 29.700 0.096 0.000 1.151 151 E HN 0.467 nan 8.360 nan 0.000 0.398 152 R N 0.849 121.337 120.500 -0.021 0.000 2.710 152 R HA 0.413 4.755 4.340 0.003 0.000 0.270 152 R C -1.073 175.171 176.300 -0.094 0.000 1.021 152 R CA -0.782 55.265 56.100 -0.088 0.000 0.889 152 R CB 1.043 31.314 30.300 -0.048 0.000 1.243 152 R HN 0.308 nan 8.270 nan 0.000 0.464 153 D N 0.749 121.072 120.400 -0.128 0.000 2.501 153 D HA 0.148 4.790 4.640 0.003 0.000 0.224 153 D C -0.566 175.646 176.300 -0.147 0.000 1.202 153 D CA 0.279 54.211 54.000 -0.114 0.000 0.829 153 D CB 0.729 41.466 40.800 -0.104 0.000 1.023 153 D HN 0.554 nan 8.370 nan 0.000 0.499 154 K N -1.258 119.027 120.400 -0.193 0.000 2.735 154 K HA 0.351 4.673 4.320 0.003 0.000 0.295 154 K C -3.254 173.149 176.600 -0.329 0.000 1.052 154 K CA -1.341 54.756 56.287 -0.317 0.000 0.853 154 K CB 0.694 32.913 32.500 -0.468 0.000 1.535 154 K HN -0.393 nan 8.250 nan 0.000 0.383 155 P HA 0.074 nan 4.420 nan 0.000 0.230 155 P C -0.603 176.616 177.300 -0.136 0.000 1.791 155 P CA -0.264 62.692 63.100 -0.240 0.000 1.020 155 P CB 0.001 31.620 31.700 -0.136 0.000 1.977 156 V N -2.258 117.605 119.914 -0.085 0.000 3.074 156 V HA 0.332 4.454 4.120 0.003 0.000 0.314 156 V C 1.252 177.401 176.094 0.092 0.000 1.117 156 V CA -0.653 61.674 62.300 0.045 0.000 1.014 156 V CB 1.210 33.062 31.823 0.050 0.000 1.057 156 V HN 0.096 nan 8.190 nan 0.000 0.438 157 C N 1.291 120.689 119.300 0.165 0.000 2.401 157 C HA 0.065 4.527 4.460 0.003 0.000 0.276 157 C C 0.662 175.795 174.990 0.239 0.000 1.233 157 C CA 1.350 60.492 59.018 0.206 0.000 1.753 157 C CB -1.272 26.611 27.740 0.239 0.000 2.029 157 C HN 0.847 nan 8.230 nan 0.000 0.478 158 F N -0.855 119.117 119.950 0.036 0.000 2.588 158 F HA 0.574 5.104 4.527 0.005 0.000 0.314 158 F C 0.398 176.208 175.800 0.017 0.000 1.134 158 F CA 0.176 58.186 58.000 0.017 0.000 0.961 158 F CB 0.509 39.515 39.000 0.009 0.000 1.239 158 F HN 0.432 nan 8.300 nan 0.000 0.448 159 G N 3.605 111.931 108.800 -0.789 0.000 2.531 159 G HA2 -0.235 3.727 3.960 0.003 0.000 0.274 159 G HA3 -0.235 3.727 3.960 0.003 0.000 0.274 159 G C 0.338 175.044 174.900 -0.324 0.000 1.159 159 G CA 0.169 44.823 45.100 -0.744 0.000 0.969 159 G HN 1.168 nan 8.290 nan 0.000 0.554 160 S N 1.210 116.766 115.700 -0.240 0.000 2.819 160 S HA 0.375 4.847 4.470 0.003 0.000 0.249 160 S C -0.162 174.405 174.600 -0.055 0.000 1.030 160 S CA 0.190 58.310 58.200 -0.134 0.000 1.052 160 S CB 0.424 63.558 63.200 -0.110 0.000 1.017 160 S HN 0.511 nan 8.310 nan 0.000 0.576 161 E N 1.136 121.317 120.200 -0.030 0.000 2.293 161 E HA 0.378 4.731 4.350 0.003 0.000 0.270 161 E C -0.687 175.975 176.600 0.103 0.000 0.879 161 E CA -0.567 55.865 56.400 0.053 0.000 0.756 161 E CB 2.252 31.982 29.700 0.050 0.000 1.208 161 E HN -0.074 nan 8.360 nan 0.000 0.428 162 V N 1.352 121.365 119.914 0.165 0.000 2.843 162 V HA 0.442 4.564 4.120 0.003 0.000 0.305 162 V C 0.872 177.079 176.094 0.189 0.000 1.065 162 V CA 0.625 63.053 62.300 0.213 0.000 1.116 162 V CB 1.091 33.097 31.823 0.305 0.000 0.968 162 V HN 0.816 nan 8.190 nan 0.000 0.487 163 G N 1.614 110.533 108.800 0.198 0.000 3.135 163 G HA2 0.469 4.431 3.960 0.003 0.000 0.278 163 G HA3 0.469 4.431 3.960 0.003 0.000 0.278 163 G C 0.087 175.072 174.900 0.142 0.000 1.302 163 G CA -0.457 44.737 45.100 0.157 0.000 0.880 163 G HN 0.593 nan 8.290 nan 0.000 0.574 164 L N 0.554 121.836 121.223 0.098 0.000 2.046 164 L HA 0.072 4.414 4.340 0.003 0.000 0.208 164 L C 2.998 179.925 176.870 0.095 0.000 1.077 164 L CA 3.071 57.952 54.840 0.068 0.000 0.747 164 L CB -0.682 41.400 42.059 0.038 0.000 0.896 164 L HN 0.610 nan 8.230 nan 0.000 0.432 165 A N -0.786 122.113 122.820 0.132 0.000 1.908 165 A HA -0.246 4.077 4.320 0.003 0.000 0.218 165 A C 2.031 179.758 177.584 0.238 0.000 1.181 165 A CA 2.009 54.173 52.037 0.212 0.000 0.627 165 A CB -0.852 18.287 19.000 0.233 0.000 0.818 165 A HN 0.596 nan 8.150 nan 0.000 0.445 166 D N -0.159 120.380 120.400 0.232 0.000 2.097 166 D HA -0.113 4.529 4.640 0.003 0.000 0.195 166 D C 2.055 178.530 176.300 0.292 0.000 0.989 166 D CA 1.630 55.785 54.000 0.258 0.000 0.827 166 D CB -0.368 40.614 40.800 0.304 0.000 0.966 166 D HN 0.243 nan 8.370 nan 0.000 0.456 167 V N 1.043 121.082 119.914 0.209 0.000 2.469 167 V HA -0.259 3.863 4.120 0.003 0.000 0.251 167 V C 2.597 178.660 176.094 -0.051 0.000 1.064 167 V CA 1.271 63.583 62.300 0.019 0.000 1.066 167 V CB -0.429 31.356 31.823 -0.064 0.000 0.667 167 V HN 0.308 nan 8.190 nan 0.000 0.461 168 C N -1.306 117.991 119.300 -0.005 0.000 2.507 168 C HA 0.121 4.583 4.460 0.003 0.000 0.280 168 C C 2.501 177.441 174.990 -0.083 0.000 1.345 168 C CA 0.186 59.171 59.018 -0.055 0.000 1.736 168 C CB -0.473 27.261 27.740 -0.010 0.000 2.060 168 C HN 0.575 nan 8.230 nan 0.000 0.498 169 L N 1.264 122.450 121.223 -0.062 0.000 1.994 169 L HA -0.083 4.259 4.340 0.003 0.000 0.208 169 L C 2.173 178.989 176.870 -0.091 0.000 1.071 169 L CA 2.061 56.796 54.840 -0.175 0.000 0.745 169 L CB -0.786 41.138 42.059 -0.225 0.000 0.892 169 L HN 0.146 nan 8.230 nan 0.000 0.431 170 I N 0.021 120.572 120.570 -0.031 0.000 2.118 170 I HA -0.216 3.956 4.170 0.003 0.000 0.241 170 I C -0.475 175.596 176.117 -0.076 0.000 1.070 170 I CA 1.928 63.221 61.300 -0.012 0.000 1.327 170 I CB -1.856 36.214 38.000 0.116 0.000 1.034 170 I HN 0.249 nan 8.210 nan 0.000 0.405 171 P HA -0.164 nan 4.420 nan 0.000 0.219 171 P C 1.650 178.999 177.300 0.082 0.000 1.150 171 P CA 1.043 63.995 63.100 -0.246 0.000 0.814 171 P CB 0.044 31.479 31.700 -0.443 0.000 0.787 172 Q N -0.003 119.814 119.800 0.028 0.000 2.079 172 Q HA -0.098 4.245 4.340 0.003 0.000 0.200 172 Q C 1.930 178.057 176.000 0.212 0.000 0.974 172 Q CA 1.572 57.428 55.803 0.090 0.000 0.840 172 Q CB -1.360 27.359 28.738 -0.030 0.000 0.898 172 Q HN -0.015 nan 8.270 nan 0.000 0.430 173 V N 0.360 120.374 119.914 0.167 0.000 2.295 173 V HA -0.272 3.850 4.120 0.003 0.000 0.246 173 V C 2.016 178.155 176.094 0.076 0.000 1.049 173 V CA 2.070 64.409 62.300 0.066 0.000 1.024 173 V CB -0.899 30.904 31.823 -0.034 0.000 0.648 173 V HN 0.516 nan 8.190 nan 0.000 0.447 174 Y N 1.743 122.113 120.300 0.117 0.000 2.151 174 Y HA -0.305 4.247 4.550 0.004 0.000 0.284 174 Y C 2.481 178.503 175.900 0.203 0.000 1.166 174 Y CA 2.233 60.457 58.100 0.207 0.000 1.163 174 Y CB -0.347 38.286 38.460 0.289 0.000 0.974 174 Y HN 0.281 nan 8.280 nan 0.000 0.511 175 N N 0.329 119.254 118.700 0.375 0.000 2.244 175 N HA -0.142 4.600 4.740 0.003 0.000 0.183 175 N C 1.934 177.660 175.510 0.360 0.000 1.016 175 N CA 1.291 54.585 53.050 0.407 0.000 0.866 175 N CB -0.625 38.161 38.487 0.498 0.000 0.980 175 N HN 0.564 nan 8.380 nan 0.000 0.430 176 A N 0.918 123.874 122.820 0.228 0.000 1.877 176 A HA -0.158 4.164 4.320 0.003 0.000 0.216 176 A C 1.863 179.514 177.584 0.112 0.000 1.186 176 A CA 1.223 53.378 52.037 0.197 0.000 0.620 176 A CB -0.740 18.361 19.000 0.169 0.000 0.822 176 A HN 0.318 nan 8.150 nan 0.000 0.443 177 H N -0.684 118.438 119.070 0.086 0.000 2.321 177 H HA -0.100 4.458 4.556 0.003 0.000 0.300 177 H C 2.148 177.346 175.328 -0.216 0.000 1.087 177 H CA 1.670 57.701 56.048 -0.029 0.000 1.319 177 H CB -0.442 29.281 29.762 -0.065 0.000 1.379 177 H HN 0.534 nan 8.280 nan 0.000 0.501 178 R N 0.181 120.532 120.500 -0.249 0.000 2.139 178 R HA -0.148 4.195 4.340 0.003 0.000 0.243 178 R C 0.712 176.518 176.300 -0.823 0.000 1.145 178 R CA 1.290 57.057 56.100 -0.554 0.000 0.976 178 R CB -0.142 29.790 30.300 -0.613 0.000 0.866 178 R HN 0.163 nan 8.270 nan 0.000 0.449 179 F N -0.425 119.329 119.950 -0.328 0.000 2.684 179 F HA 0.220 4.749 4.527 0.003 0.000 0.298 179 F C -0.274 175.545 175.800 0.032 0.000 1.120 179 F CA -0.196 57.630 58.000 -0.290 0.000 1.332 179 F CB 0.168 38.918 39.000 -0.417 0.000 0.986 179 F HN 0.143 nan 8.300 nan 0.000 0.524 180 H N -1.492 117.727 119.070 0.249 0.000 2.826 180 H HA -0.265 4.293 4.556 0.004 0.000 0.306 180 H C -0.207 175.287 175.328 0.276 0.000 1.235 180 H CA 0.193 56.383 56.048 0.235 0.000 1.150 180 H CB -1.875 28.004 29.762 0.194 0.000 1.409 180 H HN 0.337 nan 8.280 nan 0.000 0.420 181 F N 1.487 121.502 119.950 0.108 0.000 2.415 181 F HA 0.328 4.856 4.527 0.003 0.000 0.348 181 F C 0.519 176.328 175.800 0.016 0.000 1.119 181 F CA -0.918 56.994 58.000 -0.147 0.000 1.069 181 F CB 0.748 39.598 39.000 -0.250 0.000 1.124 181 F HN 0.181 nan 8.300 nan 0.000 0.472 185 S N -0.143 115.328 115.700 -0.381 0.000 2.593 185 S HA 0.206 4.678 4.470 0.003 0.000 0.217 185 S C -0.267 173.892 174.600 -0.735 0.000 0.966 185 S CA 0.400 58.237 58.200 -0.604 0.000 0.914 185 S CB -0.429 62.320 63.200 -0.753 0.000 0.776 185 S HN 0.534 nan 8.310 nan 0.000 0.523 186 Y N 0.154 120.450 120.300 -0.006 0.000 2.553 186 Y HA 0.364 4.917 4.550 0.003 0.000 0.369 186 Y C -2.270 173.622 175.900 -0.013 0.000 0.964 186 Y CA -2.724 55.371 58.100 -0.008 0.000 1.156 186 Y CB -0.010 38.404 38.460 -0.078 0.000 1.218 186 Y HN 0.056 nan 8.280 nan 0.000 0.630 187 P HA -0.222 nan 4.420 nan 0.000 0.215 187 P C 1.554 178.896 177.300 0.070 0.000 1.157 187 P CA 1.873 65.004 63.100 0.052 0.000 0.874 187 P CB 0.427 32.144 31.700 0.028 0.000 0.790 188 I N -1.386 119.239 120.570 0.093 0.000 2.142 188 I HA -0.231 3.941 4.170 0.003 0.000 0.240 188 I C 2.380 178.558 176.117 0.102 0.000 1.078 188 I CA 1.456 62.813 61.300 0.096 0.000 1.343 188 I CB -0.693 37.378 38.000 0.119 0.000 1.046 188 I HN -0.131 nan 8.210 nan 0.000 0.405 189 I N 1.126 121.768 120.570 0.120 0.000 2.194 189 I HA -0.341 3.831 4.170 0.003 0.000 0.246 189 I C 2.212 178.338 176.117 0.016 0.000 1.093 189 I CA 1.465 62.795 61.300 0.050 0.000 1.355 189 I CB -0.571 37.389 38.000 -0.067 0.000 1.046 189 I HN 0.358 nan 8.210 nan 0.000 0.413 190 N N 0.688 119.410 118.700 0.037 0.000 2.188 190 N HA -0.158 4.584 4.740 0.003 0.000 0.184 190 N C 1.664 177.208 175.510 0.055 0.000 1.018 190 N CA 1.157 54.235 53.050 0.048 0.000 0.858 190 N CB -0.252 38.272 38.487 0.062 0.000 0.989 190 N HN 0.494 nan 8.380 nan 0.000 0.426 191 E N 0.715 120.948 120.200 0.054 0.000 2.072 191 E HA -0.074 4.278 4.350 0.003 0.000 0.191 191 E C 2.050 178.693 176.600 0.072 0.000 0.985 191 E CA 0.618 57.051 56.400 0.055 0.000 0.801 191 E CB -0.087 29.637 29.700 0.039 0.000 0.750 191 E HN 0.350 nan 8.360 nan 0.000 0.452 192 I N 1.600 122.210 120.570 0.067 0.000 2.142 192 I HA -0.288 3.884 4.170 0.003 0.000 0.240 192 I C 2.464 178.609 176.117 0.047 0.000 1.078 192 I CA 1.172 62.518 61.300 0.077 0.000 1.343 192 I CB -0.367 37.681 38.000 0.080 0.000 1.046 192 I HN 0.094 nan 8.210 nan 0.000 0.405 193 N N 0.939 119.653 118.700 0.023 0.000 2.061 193 N HA -0.290 4.452 4.740 0.003 0.000 0.193 193 N C 1.837 177.358 175.510 0.018 0.000 1.030 193 N CA 1.854 54.912 53.050 0.012 0.000 0.856 193 N CB -0.119 38.399 38.487 0.051 0.000 1.023 193 N HN 0.310 nan 8.380 nan 0.000 0.424 194 E N -1.379 118.853 120.200 0.054 0.000 2.051 194 E HA -0.248 4.104 4.350 0.003 0.000 0.192 194 E C 1.795 178.421 176.600 0.043 0.000 0.991 194 E CA 1.071 57.505 56.400 0.056 0.000 0.799 194 E CB -0.297 29.443 29.700 0.067 0.000 0.748 194 E HN 0.544 nan 8.360 nan 0.000 0.449 195 Y N 1.126 121.392 120.300 -0.058 0.000 2.070 195 Y HA -0.316 4.235 4.550 0.002 0.000 0.280 195 Y C 2.463 178.273 175.900 -0.149 0.000 1.148 195 Y CA 1.882 59.934 58.100 -0.080 0.000 1.125 195 Y CB -0.861 37.553 38.460 -0.077 0.000 0.975 195 Y HN 0.159 nan 8.280 nan 0.000 0.492 196 C N 0.667 119.724 119.300 -0.405 0.000 2.403 196 C HA -0.215 4.248 4.460 0.003 0.000 0.277 196 C C 2.789 177.407 174.990 -0.620 0.000 1.248 196 C CA 1.319 59.823 59.018 -0.856 0.000 1.762 196 C CB -1.637 25.369 27.740 -1.223 0.000 2.014 196 C HN 0.610 nan 8.230 nan 0.000 0.486 197 L N 1.166 122.235 121.223 -0.258 0.000 2.551 197 L HA -0.070 4.272 4.340 0.003 0.000 0.228 197 L C 2.616 179.502 176.870 0.026 0.000 1.153 197 L CA 1.580 56.426 54.840 0.010 0.000 0.851 197 L CB -0.847 41.274 42.059 0.103 0.000 0.959 197 L HN 0.601 nan 8.230 nan 0.000 0.451 198 T N -2.420 112.053 114.554 -0.136 0.000 3.023 198 T HA 0.040 4.392 4.350 0.003 0.000 0.266 198 T C 0.794 175.412 174.700 -0.137 0.000 1.093 198 T CA 0.095 62.116 62.100 -0.133 0.000 1.129 198 T CB -0.314 68.450 68.868 -0.174 0.000 0.899 198 T HN 0.117 nan 8.240 nan 0.000 0.491 199 L N 1.702 122.827 121.223 -0.163 0.000 2.326 199 L HA 0.355 4.697 4.340 0.003 0.000 0.278 199 L C -1.524 175.413 176.870 0.113 0.000 1.092 199 L CA -2.411 52.398 54.840 -0.052 0.000 0.810 199 L CB 0.886 42.908 42.059 -0.061 0.000 1.153 199 L HN -0.145 nan 8.230 nan 0.000 0.439 200 P HA -0.256 nan 4.420 nan 0.000 0.216 200 P C 1.425 178.825 177.300 0.167 0.000 1.154 200 P CA 1.702 64.868 63.100 0.111 0.000 0.865 200 P CB 0.213 31.945 31.700 0.054 0.000 0.789 201 A N -1.770 121.148 122.820 0.163 0.000 1.940 201 A HA -0.209 4.113 4.320 0.003 0.000 0.219 201 A C 1.947 179.574 177.584 0.073 0.000 1.176 201 A CA 1.678 53.776 52.037 0.102 0.000 0.631 201 A CB -1.659 17.378 19.000 0.063 0.000 0.814 201 A HN 0.099 nan 8.150 nan 0.000 0.446 202 F N -1.624 118.381 119.950 0.092 0.000 2.147 202 F HA -0.008 4.520 4.527 0.002 0.000 0.291 202 F C 2.425 178.332 175.800 0.178 0.000 1.093 202 F CA 1.307 59.393 58.000 0.143 0.000 1.263 202 F CB -0.867 38.190 39.000 0.094 0.000 1.036 202 F HN 0.384 nan 8.300 nan 0.000 0.481 203 H N 0.640 119.874 119.070 0.273 0.000 2.319 203 H HA -0.183 4.375 4.556 0.004 0.000 0.297 203 H C 1.126 176.503 175.328 0.083 0.000 1.097 203 H CA 2.171 58.310 56.048 0.152 0.000 1.285 203 H CB -0.293 29.523 29.762 0.090 0.000 1.368 203 H HN 0.153 nan 8.280 nan 0.000 0.495 204 D N -0.078 120.442 120.400 0.200 0.000 2.348 204 D HA 0.010 4.652 4.640 0.003 0.000 0.216 204 D C 1.683 177.980 176.300 -0.004 0.000 0.970 204 D CA 0.817 54.874 54.000 0.096 0.000 0.889 204 D CB -0.065 40.799 40.800 0.105 0.000 0.912 204 D HN 0.465 nan 8.370 nan 0.000 0.524 205 A N 0.157 122.975 122.820 -0.003 0.000 2.267 205 A HA 0.474 4.796 4.320 0.003 0.000 0.213 205 A C 1.264 178.591 177.584 -0.428 0.000 1.192 205 A CA 0.137 52.133 52.037 -0.069 0.000 0.851 205 A CB 0.093 19.139 19.000 0.077 0.000 0.881 205 A HN 0.149 nan 8.150 nan 0.000 0.494 206 A N 0.749 123.284 122.820 -0.476 0.000 2.466 206 A HA 0.469 4.791 4.320 0.003 0.000 0.238 206 A C -1.087 176.131 177.584 -0.610 0.000 1.074 206 A CA -0.783 50.753 52.037 -0.835 0.000 0.774 206 A CB 0.014 18.790 19.000 -0.374 0.000 1.015 206 A HN 0.162 nan 8.150 nan 0.000 0.498 207 P HA -0.168 nan 4.420 nan 0.000 0.218 207 P C 1.357 178.638 177.300 -0.032 0.000 1.148 207 P CA 1.236 64.193 63.100 -0.238 0.000 0.822 207 P CB 0.175 31.702 31.700 -0.289 0.000 0.784 208 E N 0.075 120.229 120.200 -0.078 0.000 2.077 208 E HA -0.200 4.152 4.350 0.003 0.000 0.193 208 E C 1.881 178.416 176.600 -0.108 0.000 0.989 208 E CA 1.479 57.850 56.400 -0.048 0.000 0.800 208 E CB -0.475 29.209 29.700 -0.026 0.000 0.746 208 E HN 0.075 nan 8.360 nan 0.000 0.452 209 A N 1.080 123.807 122.820 -0.155 0.000 2.019 209 A HA -0.093 4.229 4.320 0.003 0.000 0.219 209 A C 1.437 178.948 177.584 -0.122 0.000 1.164 209 A CA 0.685 52.644 52.037 -0.131 0.000 0.644 209 A CB -0.220 18.692 19.000 -0.147 0.000 0.805 209 A HN 0.163 nan 8.150 nan 0.000 0.449 210 I N 0.000 120.485 120.570 -0.142 0.000 2.984 210 I HA 0.000 4.172 4.170 0.003 0.000 0.288 210 I CA 0.000 61.212 61.300 -0.147 0.000 1.566 210 I CB 0.000 37.960 38.000 -0.066 0.000 1.214 210 I HN 0.000 nan 8.210 nan 0.000 0.494