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 1q0x_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LMKPGASVKI ScKATGYTFS SYWIEWVKQR PGHGLEWIGE DATA SEQUENCE IPGSGDTIFN EKFKGKATFT ADTSSNTAYM QLTSEDSAVY YcARWVLDYM DATA SEQUENCE DYWGQGTSLT VSSASTTPPS VYPLAPGGXX XXXXSAMVTL GcLVKGYFPE DATA SEQUENCE PVTVVXWNKX XXXGSLSTGT XHTFPAVLAA XXDLYTLSSS VTVSASSXWP DATA SEQUENCE GXQSVXTcNV AHPASSTKVD KKIAXXPS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.501 176.600 -0.165 0.000 1.382 1 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 1 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 2 V N 3.016 122.706 119.914 -0.373 0.000 2.572 2 V HA 0.184 4.304 4.120 -0.001 0.000 0.291 2 V C 0.290 176.124 176.094 -0.434 0.000 1.039 2 V CA 0.412 62.386 62.300 -0.543 0.000 1.055 2 V CB 0.429 31.452 31.823 -1.334 0.000 0.969 2 V HN 0.599 nan 8.190 nan 0.000 0.482 3 Q N 4.405 124.107 119.800 -0.164 0.000 2.340 3 Q HA 0.630 4.970 4.340 -0.001 0.000 0.276 3 Q C -1.573 174.437 176.000 0.017 0.000 1.048 3 Q CA -0.742 55.029 55.803 -0.053 0.000 0.832 3 Q CB 2.984 31.704 28.738 -0.030 0.000 1.373 3 Q HN 0.595 nan 8.270 nan 0.000 0.409 4 L N 2.239 123.490 121.223 0.046 0.000 2.372 4 L HA 0.442 4.782 4.340 -0.001 0.000 0.273 4 L C -0.754 176.139 176.870 0.038 0.000 0.989 4 L CA -0.466 54.400 54.840 0.043 0.000 0.841 4 L CB 1.787 43.878 42.059 0.053 0.000 1.225 4 L HN 0.456 nan 8.230 nan 0.000 0.414 5 Q N 3.571 123.375 119.800 0.007 0.000 2.325 5 Q HA 0.417 4.756 4.340 -0.001 0.000 0.262 5 Q C -0.970 175.040 176.000 0.017 0.000 0.968 5 Q CA -0.490 55.323 55.803 0.017 0.000 0.877 5 Q CB 2.743 31.480 28.738 -0.001 0.000 1.253 5 Q HN 0.552 nan 8.270 nan 0.000 0.448 6 Q N 0.575 120.405 119.800 0.050 0.000 2.204 6 Q HA 0.396 4.735 4.340 -0.001 0.000 0.254 6 Q C -0.169 175.874 176.000 0.071 0.000 0.981 6 Q CA -0.664 55.184 55.803 0.073 0.000 0.897 6 Q CB 1.562 30.366 28.738 0.109 0.000 1.273 6 Q HN 0.669 nan 8.270 nan 0.000 0.464 7 S N -0.246 115.509 115.700 0.091 0.000 2.589 7 S HA 0.345 4.815 4.470 -0.001 0.000 0.265 7 S C 0.533 175.176 174.600 0.072 0.000 1.342 7 S CA -0.561 57.687 58.200 0.080 0.000 1.005 7 S CB 0.453 63.712 63.200 0.097 0.000 0.909 7 S HN 0.713 nan 8.310 nan 0.000 0.555 8 G N -0.157 108.678 108.800 0.057 0.000 2.653 8 G HA2 0.495 4.455 3.960 -0.001 0.000 0.265 8 G HA3 0.495 4.455 3.960 -0.001 0.000 0.265 8 G C 0.209 175.141 174.900 0.054 0.000 1.237 8 G CA -0.543 44.586 45.100 0.049 0.000 0.946 8 G HN 1.235 nan 8.290 nan 0.000 0.522 9 A N -0.164 122.685 122.820 0.047 0.000 2.531 9 A HA 0.414 4.733 4.320 -0.001 0.000 0.236 9 A C 0.362 177.977 177.584 0.051 0.000 1.062 9 A CA 0.313 52.381 52.037 0.053 0.000 0.760 9 A CB 0.138 19.164 19.000 0.043 0.000 0.995 9 A HN 0.528 nan 8.150 nan 0.000 0.501 10 E N 1.232 121.470 120.200 0.063 0.000 2.212 10 E HA 0.395 4.745 4.350 -0.001 0.000 0.268 10 E C -1.281 175.358 176.600 0.065 0.000 0.902 10 E CA -0.701 55.733 56.400 0.056 0.000 0.779 10 E CB 2.177 31.909 29.700 0.053 0.000 1.172 10 E HN 0.494 nan 8.360 nan 0.000 0.409 11 L N 4.550 125.807 121.223 0.056 0.000 2.345 11 L HA 0.408 4.748 4.340 -0.001 0.000 0.274 11 L C -1.437 175.472 176.870 0.065 0.000 0.999 11 L CA -0.388 54.494 54.840 0.070 0.000 0.849 11 L CB 0.750 42.845 42.059 0.059 0.000 1.220 11 L HN 0.488 nan 8.230 nan 0.000 0.422 12 M N 4.020 123.663 119.600 0.072 0.000 2.602 12 M HA 0.507 4.987 4.480 -0.001 0.000 0.312 12 M C -0.314 176.025 176.300 0.065 0.000 1.181 12 M CA -0.646 54.688 55.300 0.057 0.000 0.910 12 M CB 2.185 34.810 32.600 0.042 0.000 1.723 12 M HN 0.381 nan 8.290 nan 0.000 0.459 13 K N 1.348 121.779 120.400 0.051 0.000 2.098 13 K HA 0.525 4.845 4.320 -0.001 0.000 0.258 13 K C -2.401 174.220 176.600 0.036 0.000 0.973 13 K CA -1.580 54.736 56.287 0.049 0.000 0.898 13 K CB 0.518 33.043 32.500 0.041 0.000 1.057 13 K HN 0.270 nan 8.250 nan 0.000 0.447 14 P HA -0.116 nan 4.420 nan 0.000 0.263 14 P C 0.533 177.842 177.300 0.014 0.000 1.175 14 P CA 1.139 64.253 63.100 0.023 0.000 0.761 14 P CB 0.392 32.104 31.700 0.019 0.000 0.794 15 G N 1.211 110.016 108.800 0.009 0.000 2.225 15 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.254 15 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.254 15 G C 0.563 175.461 174.900 -0.004 0.000 0.988 15 G CA 0.122 45.222 45.100 -0.000 0.000 0.625 15 G HN 0.843 nan 8.290 nan 0.000 0.527 16 A N -0.428 122.393 122.820 0.002 0.000 2.251 16 A HA 0.852 5.172 4.320 -0.001 0.000 0.278 16 A C 0.756 178.332 177.584 -0.014 0.000 1.206 16 A CA 1.065 53.100 52.037 -0.003 0.000 0.822 16 A CB 0.851 19.855 19.000 0.006 0.000 1.187 16 A HN 1.709 nan 8.150 nan 0.000 0.504 17 S N -2.420 113.267 115.700 -0.022 0.000 2.569 17 S HA 0.613 5.083 4.470 -0.001 0.000 0.280 17 S C -1.478 173.098 174.600 -0.041 0.000 1.111 17 S CA -0.229 57.947 58.200 -0.039 0.000 0.887 17 S CB 1.504 64.676 63.200 -0.047 0.000 1.095 17 S HN 1.765 nan 8.310 nan 0.000 0.476 18 V N 3.447 123.324 119.914 -0.062 0.000 2.971 18 V HA 0.714 4.834 4.120 -0.001 0.000 0.309 18 V C -1.430 174.616 176.094 -0.081 0.000 1.130 18 V CA -0.699 61.566 62.300 -0.058 0.000 0.964 18 V CB 2.114 33.906 31.823 -0.052 0.000 1.029 18 V HN 0.947 nan 8.190 nan 0.000 0.427 19 K N 6.040 126.411 120.400 -0.049 0.000 2.483 19 K HA 0.602 4.922 4.320 -0.001 0.000 0.256 19 K C -1.234 175.391 176.600 0.041 0.000 0.961 19 K CA -0.555 55.714 56.287 -0.031 0.000 0.873 19 K CB 1.212 33.689 32.500 -0.039 0.000 1.107 19 K HN 0.707 nan 8.250 nan 0.000 0.432 20 I N 3.446 124.027 120.570 0.018 0.000 2.353 20 I HA 0.145 4.315 4.170 -0.001 0.000 0.293 20 I C 0.364 176.624 176.117 0.239 0.000 0.992 20 I CA -0.440 60.920 61.300 0.100 0.000 1.268 20 I CB 1.744 39.775 38.000 0.051 0.000 1.387 20 I HN 0.630 nan 8.210 nan 0.000 0.478 21 S N 4.784 120.632 115.700 0.246 0.000 2.638 21 S HA 0.593 5.063 4.470 -0.001 0.000 0.298 21 S C -0.649 174.032 174.600 0.135 0.000 1.111 21 S CA -0.747 57.526 58.200 0.121 0.000 1.027 21 S CB 1.986 65.202 63.200 0.026 0.000 1.064 21 S HN 0.762 nan 8.310 nan 0.000 0.525 22 c N 2.598 121.195 118.600 -0.006 0.000 2.660 22 c HA 0.573 5.143 4.570 -0.001 0.000 0.336 22 c C -0.565 173.433 174.090 -0.154 0.000 1.058 22 c CA -0.589 55.723 56.329 -0.028 0.000 1.368 22 c CB -0.434 42.043 42.510 -0.056 0.000 1.884 22 c HN 1.068 nan 8.230 nan 0.000 0.454 23 K N 4.316 124.624 120.400 -0.154 0.000 2.248 23 K HA 0.712 5.031 4.320 -0.001 0.000 0.281 23 K C -0.038 176.451 176.600 -0.185 0.000 1.054 23 K CA -0.029 56.121 56.287 -0.229 0.000 0.903 23 K CB 1.128 33.525 32.500 -0.172 0.000 1.077 23 K HN 0.829 nan 8.250 nan 0.000 0.474 24 A N 3.059 125.702 122.820 -0.294 0.000 2.312 24 A HA 0.575 4.895 4.320 -0.001 0.000 0.326 24 A C -0.521 176.927 177.584 -0.227 0.000 1.172 24 A CA -0.525 51.414 52.037 -0.162 0.000 0.821 24 A CB 1.010 19.974 19.000 -0.060 0.000 1.166 24 A HN 0.826 nan 8.150 nan 0.000 0.493 25 T N -1.898 112.587 114.554 -0.115 0.000 2.883 25 T HA 0.674 5.024 4.350 -0.001 0.000 0.301 25 T C 0.606 175.283 174.700 -0.038 0.000 1.158 25 T CA 0.077 62.106 62.100 -0.120 0.000 1.007 25 T CB 1.321 70.137 68.868 -0.086 0.000 1.186 25 T HN 2.404 nan 8.240 nan 0.000 0.499 26 G N 0.350 109.123 108.800 -0.045 0.000 2.175 26 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.244 26 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.244 26 G C -0.185 174.779 174.900 0.106 0.000 0.982 26 G CA 0.894 45.998 45.100 0.007 0.000 0.641 26 G HN 1.954 nan 8.290 nan 0.000 0.527 27 Y N -2.334 117.930 120.300 -0.059 0.000 2.750 27 Y HA 0.696 5.245 4.550 -0.001 0.000 0.335 27 Y C -0.168 175.782 175.900 0.083 0.000 1.252 27 Y CA -0.818 57.277 58.100 -0.008 0.000 1.064 27 Y CB 0.300 38.710 38.460 -0.083 0.000 1.321 27 Y HN 0.136 nan 8.280 nan 0.000 0.451 28 T N 3.642 118.293 114.554 0.162 0.000 2.855 28 T HA 0.088 4.437 4.350 -0.001 0.000 0.290 28 T C 0.559 175.300 174.700 0.069 0.000 0.941 28 T CA -0.069 62.074 62.100 0.073 0.000 1.030 28 T CB -0.500 68.454 68.868 0.144 0.000 0.935 28 T HN 0.611 nan 8.240 nan 0.000 0.564 29 F N 3.823 123.528 119.950 -0.408 0.000 2.115 29 F HA -0.240 4.287 4.527 -0.001 0.000 0.300 29 F C 2.442 178.236 175.800 -0.010 0.000 1.092 29 F CA 2.128 59.941 58.000 -0.311 0.000 1.245 29 F CB -0.438 38.372 39.000 -0.316 0.000 0.995 29 F HN 0.574 nan 8.300 nan 0.000 0.481 30 S N -1.589 114.039 115.700 -0.119 0.000 2.474 30 S HA -0.111 4.359 4.470 -0.001 0.000 0.235 30 S C 1.894 176.347 174.600 -0.245 0.000 0.997 30 S CA 1.080 59.130 58.200 -0.249 0.000 0.949 30 S CB -0.683 62.454 63.200 -0.105 0.000 0.766 30 S HN 0.341 nan 8.310 nan 0.000 0.517 31 S N 0.085 115.698 115.700 -0.146 0.000 2.528 31 S HA 0.290 4.760 4.470 -0.001 0.000 0.219 31 S C -0.474 173.818 174.600 -0.514 0.000 0.985 31 S CA -0.050 57.961 58.200 -0.316 0.000 0.914 31 S CB -0.146 62.837 63.200 -0.363 0.000 0.776 31 S HN 0.650 nan 8.310 nan 0.000 0.526 32 Y N -0.933 119.346 120.300 -0.035 0.000 2.462 32 Y HA 0.437 4.987 4.550 -0.000 0.000 0.346 32 Y C -0.549 175.319 175.900 -0.052 0.000 0.976 32 Y CA -1.829 56.294 58.100 0.038 0.000 1.044 32 Y CB 0.677 39.208 38.460 0.118 0.000 1.230 32 Y HN 0.085 nan 8.280 nan 0.000 0.455 33 W N 3.716 125.114 121.300 0.163 0.000 2.181 33 W HA 0.334 4.994 4.660 -0.001 0.000 0.335 33 W C -0.546 176.002 176.519 0.049 0.000 1.310 33 W CA -0.076 57.303 57.345 0.058 0.000 1.226 33 W CB 0.350 29.837 29.460 0.046 0.000 1.155 33 W HN 0.124 nan 8.180 nan 0.000 0.565 34 I N 3.972 124.639 120.570 0.161 0.000 2.354 34 I HA 0.174 4.343 4.170 -0.001 0.000 0.292 34 I C 0.064 176.110 176.117 -0.120 0.000 0.989 34 I CA -1.144 60.135 61.300 -0.035 0.000 1.188 34 I CB 1.035 38.961 38.000 -0.123 0.000 1.342 34 I HN 0.355 nan 8.210 nan 0.000 0.457 35 E N 5.090 125.179 120.200 -0.185 0.000 2.242 35 E HA 0.332 4.682 4.350 -0.001 0.000 0.275 35 E C -1.376 174.982 176.600 -0.402 0.000 1.002 35 E CA -0.369 55.968 56.400 -0.106 0.000 0.841 35 E CB 1.765 31.519 29.700 0.091 0.000 1.109 35 E HN 0.354 nan 8.360 nan 0.000 0.394 36 W N 1.052 122.272 121.300 -0.134 0.000 2.587 36 W HA 0.459 5.119 4.660 -0.000 0.000 0.324 36 W C -0.640 175.888 176.519 0.015 0.000 1.040 36 W CA -0.576 56.725 57.345 -0.072 0.000 1.222 36 W CB 1.528 30.925 29.460 -0.104 0.000 1.381 36 W HN 0.088 nan 8.180 nan 0.000 0.483 37 V N 3.100 123.228 119.914 0.356 0.000 2.735 37 V HA 0.467 4.586 4.120 -0.001 0.000 0.310 37 V C -0.558 175.761 176.094 0.374 0.000 1.061 37 V CA -1.597 60.918 62.300 0.358 0.000 0.913 37 V CB 1.978 34.040 31.823 0.399 0.000 1.005 37 V HN 0.402 nan 8.190 nan 0.000 0.428 38 K N 3.132 123.668 120.400 0.227 0.000 2.274 38 K HA 0.546 4.865 4.320 -0.001 0.000 0.262 38 K C -0.793 175.862 176.600 0.091 0.000 0.961 38 K CA -0.521 55.767 56.287 0.000 0.000 0.833 38 K CB 1.515 34.007 32.500 -0.012 0.000 1.102 38 K HN 0.776 nan 8.250 nan 0.000 0.436 39 Q N 4.956 124.777 119.800 0.034 0.000 2.413 39 Q HA 0.213 4.553 4.340 -0.001 0.000 0.258 39 Q C -1.349 174.691 176.000 0.067 0.000 1.037 39 Q CA -0.665 55.227 55.803 0.149 0.000 0.764 39 Q CB 1.158 30.092 28.738 0.327 0.000 1.217 39 Q HN 0.525 nan 8.270 nan 0.000 0.490 40 R N 4.439 125.008 120.500 0.117 0.000 2.393 40 R HA 0.483 4.823 4.340 -0.001 0.000 0.310 40 R C -2.529 173.902 176.300 0.219 0.000 0.968 40 R CA -1.958 54.232 56.100 0.150 0.000 0.867 40 R CB 1.165 31.554 30.300 0.148 0.000 1.124 40 R HN 0.401 nan 8.270 nan 0.000 0.450 41 P HA -0.014 nan 4.420 nan 0.000 0.260 41 P C 0.120 177.461 177.300 0.068 0.000 1.172 41 P CA 1.240 64.410 63.100 0.118 0.000 0.760 41 P CB 0.641 32.403 31.700 0.103 0.000 0.773 42 G N 2.723 111.505 108.800 -0.030 0.000 2.148 42 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.254 42 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.254 42 G C 0.506 175.144 174.900 -0.436 0.000 0.981 42 G CA -0.205 44.766 45.100 -0.214 0.000 0.670 42 G HN 0.728 nan 8.290 nan 0.000 0.528 43 H N -0.566 118.543 119.070 0.065 0.000 2.750 43 H HA 0.382 4.938 4.556 -0.001 0.000 0.252 43 H C 1.784 177.166 175.328 0.090 0.000 1.176 43 H CA 0.326 56.420 56.048 0.078 0.000 0.987 43 H CB 0.333 30.149 29.762 0.089 0.000 1.810 43 H HN 1.120 nan 8.280 nan 0.000 0.630 44 G N 1.853 110.737 108.800 0.140 0.000 2.651 44 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.315 44 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.315 44 G C -0.119 174.876 174.900 0.159 0.000 1.258 44 G CA 0.462 45.635 45.100 0.123 0.000 1.002 44 G HN 0.262 nan 8.290 nan 0.000 0.551 45 L N 0.412 121.737 121.223 0.170 0.000 2.381 45 L HA 0.647 4.987 4.340 -0.001 0.000 0.268 45 L C -0.264 176.756 176.870 0.250 0.000 0.997 45 L CA -0.599 54.367 54.840 0.210 0.000 0.818 45 L CB 2.215 44.396 42.059 0.204 0.000 1.310 45 L HN 0.624 nan 8.230 nan 0.000 0.416 46 E N 1.352 121.725 120.200 0.288 0.000 2.234 46 E HA 0.173 4.523 4.350 -0.001 0.000 0.266 46 E C -1.729 175.101 176.600 0.384 0.000 0.877 46 E CA -0.735 55.876 56.400 0.351 0.000 0.758 46 E CB 2.721 32.664 29.700 0.406 0.000 1.170 46 E HN 0.387 nan 8.360 nan 0.000 0.415 47 W N 5.221 126.657 121.300 0.226 0.000 2.311 47 W HA 0.249 4.908 4.660 -0.001 0.000 0.310 47 W C -0.037 176.591 176.519 0.182 0.000 1.274 47 W CA -0.173 57.281 57.345 0.181 0.000 1.215 47 W CB 0.327 29.879 29.460 0.154 0.000 1.227 47 W HN 0.634 nan 8.180 nan 0.000 0.523 48 I N 4.594 124.905 120.570 -0.431 0.000 2.556 48 I HA 0.324 4.494 4.170 -0.001 0.000 0.251 48 I C 1.444 177.190 176.117 -0.618 0.000 1.105 48 I CA 0.984 61.931 61.300 -0.589 0.000 1.436 48 I CB -0.444 37.295 38.000 -0.435 0.000 1.139 48 I HN 0.578 nan 8.210 nan 0.000 0.438 49 G N 0.730 108.965 108.800 -0.943 0.000 2.323 49 G HA2 0.346 4.306 3.960 -0.001 0.000 0.291 49 G HA3 0.346 4.306 3.960 -0.001 0.000 0.291 49 G C -1.855 172.753 174.900 -0.486 0.000 1.278 49 G CA -0.517 44.067 45.100 -0.861 0.000 0.860 49 G HN 0.266 nan 8.290 nan 0.000 0.504 50 E N -1.366 118.648 120.200 -0.310 0.000 2.412 50 E HA 0.769 5.118 4.350 -0.001 0.000 0.279 50 E C -0.952 175.642 176.600 -0.011 0.000 0.984 50 E CA -0.962 55.364 56.400 -0.123 0.000 0.788 50 E CB 2.529 32.362 29.700 0.220 0.000 1.277 50 E HN 0.864 nan 8.360 nan 0.000 0.455 51 I N 0.031 120.655 120.570 0.090 0.000 3.939 51 I HA 0.482 4.651 4.170 -0.001 0.000 0.268 51 I C -2.450 173.533 176.117 -0.224 0.000 1.087 51 I CA -2.065 59.259 61.300 0.040 0.000 1.350 51 I CB 2.514 40.515 38.000 0.002 0.000 1.285 51 I HN 0.433 nan 8.210 nan 0.000 0.417 52 P HA 0.269 nan 4.420 nan 0.000 0.333 52 P C 0.824 177.956 177.300 -0.281 0.000 1.030 52 P CA 0.628 63.474 63.100 -0.424 0.000 1.400 52 P CB 0.672 31.825 31.700 -0.913 0.000 1.145 53 G N 0.667 109.277 108.800 -0.317 0.000 2.432 53 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.219 53 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.219 53 G C 1.460 176.264 174.900 -0.160 0.000 1.135 53 G CA 1.646 46.624 45.100 -0.203 0.000 0.767 53 G HN 0.415 nan 8.290 nan 0.000 0.550 54 S N -1.930 113.646 115.700 -0.207 0.000 2.524 54 S HA 0.397 4.867 4.470 -0.001 0.000 0.222 54 S C 1.862 176.402 174.600 -0.100 0.000 1.040 54 S CA 1.008 59.125 58.200 -0.138 0.000 0.915 54 S CB 0.374 63.485 63.200 -0.149 0.000 0.831 54 S HN 1.506 nan 8.310 nan 0.000 0.492 55 G N 1.382 110.102 108.800 -0.133 0.000 2.179 55 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.260 55 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.260 55 G C -0.441 174.447 174.900 -0.020 0.000 0.977 55 G CA 0.165 45.234 45.100 -0.053 0.000 0.641 55 G HN 0.547 nan 8.290 nan 0.000 0.533 56 D N 1.552 121.910 120.400 -0.071 0.000 2.424 56 D HA 0.494 5.133 4.640 -0.001 0.000 0.244 56 D C 1.015 177.399 176.300 0.140 0.000 1.134 56 D CA 1.409 55.440 54.000 0.051 0.000 0.881 56 D CB 1.113 41.969 40.800 0.093 0.000 1.191 56 D HN 0.539 nan 8.370 nan 0.000 0.445 57 T N -0.760 113.936 114.554 0.237 0.000 2.907 57 T HA 0.778 5.128 4.350 -0.001 0.000 0.292 57 T C -0.022 174.812 174.700 0.222 0.000 1.043 57 T CA -0.902 61.342 62.100 0.240 0.000 1.003 57 T CB 1.169 70.150 68.868 0.188 0.000 1.084 57 T HN 0.239 nan 8.240 nan 0.000 0.483 58 I N 1.909 122.538 120.570 0.098 0.000 2.512 58 I HA 0.474 4.643 4.170 -0.001 0.000 0.287 58 I C -1.353 174.734 176.117 -0.049 0.000 1.069 58 I CA -0.842 60.531 61.300 0.122 0.000 1.056 58 I CB 1.725 39.805 38.000 0.133 0.000 1.229 58 I HN 0.584 nan 8.210 nan 0.000 0.429 59 F N 3.740 123.760 119.950 0.116 0.000 2.507 59 F HA 0.395 4.922 4.527 -0.000 0.000 0.327 59 F C 0.629 176.410 175.800 -0.033 0.000 1.068 59 F CA -0.803 57.196 58.000 -0.001 0.000 0.965 59 F CB 1.051 40.046 39.000 -0.010 0.000 1.192 59 F HN 0.379 nan 8.300 nan 0.000 0.476 60 N N 1.781 120.523 118.700 0.070 0.000 2.442 60 N HA 0.012 4.752 4.740 -0.001 0.000 0.265 60 N C 0.773 176.431 175.510 0.248 0.000 1.138 60 N CA 0.103 53.278 53.050 0.207 0.000 0.956 60 N CB 0.901 39.563 38.487 0.293 0.000 1.067 60 N HN 0.558 nan 8.380 nan 0.000 0.474 61 E N 3.115 123.426 120.200 0.186 0.000 2.136 61 E HA -0.293 4.057 4.350 -0.001 0.000 0.208 61 E C 1.340 177.951 176.600 0.020 0.000 1.035 61 E CA 1.717 58.173 56.400 0.094 0.000 0.838 61 E CB -0.116 29.628 29.700 0.072 0.000 0.748 61 E HN 0.725 nan 8.360 nan 0.000 0.459 62 K N -0.542 119.846 120.400 -0.020 0.000 2.218 62 K HA -0.139 4.180 4.320 -0.001 0.000 0.205 62 K C 0.748 177.110 176.600 -0.395 0.000 1.046 62 K CA 1.177 57.321 56.287 -0.239 0.000 0.933 62 K CB -0.101 32.177 32.500 -0.370 0.000 0.728 62 K HN 0.154 nan 8.250 nan 0.000 0.454 63 F N 0.804 120.755 119.950 0.002 0.000 2.653 63 F HA 0.170 4.697 4.527 -0.000 0.000 0.304 63 F C 1.465 177.177 175.800 -0.147 0.000 1.092 63 F CA -0.214 57.767 58.000 -0.031 0.000 1.279 63 F CB 0.427 39.446 39.000 0.030 0.000 1.044 63 F HN -0.002 nan 8.300 nan 0.000 0.564 64 K N 0.074 120.431 120.400 -0.071 0.000 2.211 64 K HA -0.062 4.258 4.320 -0.001 0.000 0.204 64 K C 1.655 178.045 176.600 -0.349 0.000 1.047 64 K CA 1.662 57.745 56.287 -0.340 0.000 0.935 64 K CB -0.514 31.841 32.500 -0.241 0.000 0.728 64 K HN 0.263 nan 8.250 nan 0.000 0.452 65 G N 0.537 109.218 108.800 -0.198 0.000 3.575 65 G HA2 0.047 4.006 3.960 -0.001 0.000 0.273 65 G HA3 0.047 4.006 3.960 -0.001 0.000 0.273 65 G C 0.976 175.802 174.900 -0.124 0.000 1.053 65 G CA -0.306 44.692 45.100 -0.170 0.000 0.803 65 G HN 0.202 nan 8.290 nan 0.000 0.528 66 K N 0.142 120.487 120.400 -0.091 0.000 2.403 66 K HA 0.547 4.867 4.320 -0.001 0.000 0.199 66 K C 0.793 177.353 176.600 -0.067 0.000 1.199 66 K CA 0.731 57.006 56.287 -0.021 0.000 0.924 66 K CB 0.569 33.144 32.500 0.125 0.000 1.137 66 K HN 0.122 nan 8.250 nan 0.000 0.510 67 A N -0.140 122.610 122.820 -0.116 0.000 2.356 67 A HA 0.750 5.070 4.320 -0.001 0.000 0.323 67 A C -1.094 176.282 177.584 -0.348 0.000 1.119 67 A CA -0.533 51.361 52.037 -0.238 0.000 0.790 67 A CB 1.575 20.418 19.000 -0.262 0.000 1.273 67 A HN 0.120 nan 8.150 nan 0.000 0.452 68 T N 1.461 115.802 114.554 -0.356 0.000 2.928 68 T HA 0.525 4.875 4.350 -0.001 0.000 0.296 68 T C -1.038 173.537 174.700 -0.208 0.000 1.000 68 T CA -0.005 61.947 62.100 -0.246 0.000 0.989 68 T CB 0.368 69.151 68.868 -0.142 0.000 1.005 68 T HN 0.387 nan 8.240 nan 0.000 0.442 69 F N 2.474 122.501 119.950 0.128 0.000 2.421 69 F HA 0.663 5.189 4.527 -0.000 0.000 0.337 69 F C 1.205 177.060 175.800 0.092 0.000 1.105 69 F CA -0.819 57.188 58.000 0.012 0.000 1.049 69 F CB 1.798 40.775 39.000 -0.038 0.000 1.139 69 F HN 0.532 nan 8.300 nan 0.000 0.479 70 T N -0.002 114.761 114.554 0.348 0.000 2.841 70 T HA 0.911 5.261 4.350 -0.001 0.000 0.296 70 T C -1.069 173.861 174.700 0.384 0.000 1.166 70 T CA -1.001 61.276 62.100 0.294 0.000 1.007 70 T CB 1.996 70.988 68.868 0.207 0.000 1.253 70 T HN 0.932 nan 8.240 nan 0.000 0.511 71 A N 0.608 123.630 122.820 0.336 0.000 2.604 71 A HA 0.720 5.040 4.320 -0.001 0.000 0.295 71 A C -1.927 175.854 177.584 0.329 0.000 1.067 71 A CA -0.703 51.566 52.037 0.387 0.000 0.683 71 A CB 1.890 21.088 19.000 0.330 0.000 1.281 71 A HN 0.901 nan 8.150 nan 0.000 0.407 72 D N 1.685 122.289 120.400 0.340 0.000 2.473 72 D HA 0.315 4.955 4.640 -0.001 0.000 0.253 72 D C 1.130 177.555 176.300 0.209 0.000 1.233 72 D CA 0.441 54.578 54.000 0.228 0.000 0.908 72 D CB 1.563 42.486 40.800 0.205 0.000 1.170 72 D HN 0.585 nan 8.370 nan 0.000 0.558 73 T N 0.025 114.714 114.554 0.226 0.000 2.962 73 T HA -0.134 4.216 4.350 -0.001 0.000 0.270 73 T C 1.724 176.481 174.700 0.095 0.000 1.088 73 T CA 1.137 63.379 62.100 0.236 0.000 1.127 73 T CB 0.174 69.135 68.868 0.157 0.000 0.883 73 T HN 0.195 nan 8.240 nan 0.000 0.493 74 S N 1.929 117.663 115.700 0.056 0.000 2.387 74 S HA -0.070 4.400 4.470 -0.001 0.000 0.226 74 S C 2.117 176.703 174.600 -0.023 0.000 1.026 74 S CA 1.300 59.510 58.200 0.017 0.000 0.972 74 S CB -0.510 62.704 63.200 0.022 0.000 0.814 74 S HN 0.775 nan 8.310 nan 0.000 0.477 75 S N 0.550 116.225 115.700 -0.042 0.000 2.540 75 S HA 0.277 4.746 4.470 -0.001 0.000 0.218 75 S C 0.303 174.755 174.600 -0.247 0.000 0.977 75 S CA -0.143 57.999 58.200 -0.098 0.000 0.918 75 S CB -0.284 62.891 63.200 -0.043 0.000 0.806 75 S HN 0.524 nan 8.310 nan 0.000 0.496 76 N N 1.346 119.832 118.700 -0.357 0.000 2.740 76 N HA -0.115 4.625 4.740 -0.001 0.000 0.248 76 N C -1.043 173.713 175.510 -1.256 0.000 1.062 76 N CA 1.395 53.909 53.050 -0.894 0.000 0.704 76 N CB -1.935 36.204 38.487 -0.581 0.000 0.968 76 N HN 0.554 nan 8.380 nan 0.000 0.547 77 T N -0.231 113.787 114.554 -0.894 0.000 2.861 77 T HA 0.728 5.078 4.350 -0.001 0.000 0.287 77 T C 0.062 174.542 174.700 -0.368 0.000 1.003 77 T CA -0.356 61.346 62.100 -0.663 0.000 0.977 77 T CB 2.362 70.923 68.868 -0.511 0.000 0.996 77 T HN 0.344 nan 8.240 nan 0.000 0.448 78 A N 2.686 125.397 122.820 -0.182 0.000 2.325 78 A HA 0.887 5.207 4.320 -0.001 0.000 0.333 78 A C -1.598 176.011 177.584 0.042 0.000 1.155 78 A CA -0.643 51.523 52.037 0.215 0.000 0.814 78 A CB 0.739 20.020 19.000 0.470 0.000 1.206 78 A HN 0.816 nan 8.150 nan 0.000 0.482 79 Y N -0.158 120.371 120.300 0.381 0.000 2.524 79 Y HA 0.652 5.201 4.550 -0.000 0.000 0.347 79 Y C -0.122 175.729 175.900 -0.082 0.000 1.005 79 Y CA -0.633 57.579 58.100 0.187 0.000 1.025 79 Y CB 2.458 40.970 38.460 0.087 0.000 1.275 79 Y HN 0.713 nan 8.280 nan 0.000 0.460 80 M N 3.184 122.615 119.600 -0.282 0.000 2.204 80 M HA 0.420 4.900 4.480 -0.001 0.000 0.293 80 M C -1.617 174.494 176.300 -0.314 0.000 0.994 80 M CA -0.363 54.607 55.300 -0.550 0.000 0.925 80 M CB 1.752 33.515 32.600 -1.395 0.000 1.577 80 M HN 0.869 nan 8.290 nan 0.000 0.439 81 Q N 4.036 123.702 119.800 -0.223 0.000 2.241 81 Q HA 0.879 5.218 4.340 -0.001 0.000 0.262 81 Q C -1.896 173.980 176.000 -0.207 0.000 1.014 81 Q CA -0.761 54.933 55.803 -0.182 0.000 0.885 81 Q CB 1.915 30.577 28.738 -0.127 0.000 1.311 81 Q HN 0.857 nan 8.270 nan 0.000 0.461 82 L N 1.120 122.343 121.223 -0.000 0.000 2.643 82 L HA 0.451 4.790 4.340 -0.001 0.000 0.256 82 L C -0.910 175.976 176.870 0.026 0.000 0.931 82 L CA -0.696 54.156 54.840 0.019 0.000 0.895 82 L CB 2.433 44.506 42.059 0.023 0.000 1.430 82 L HN 0.887 nan 8.230 nan 0.000 0.419 83 T N -3.332 111.246 114.554 0.040 0.000 2.838 83 T HA 0.308 4.658 4.350 -0.001 0.000 0.292 83 T C 0.900 175.633 174.700 0.055 0.000 1.113 83 T CA 0.043 62.166 62.100 0.037 0.000 1.008 83 T CB 1.671 70.554 68.868 0.025 0.000 1.259 83 T HN 0.629 nan 8.240 nan 0.000 0.520 84 S N -0.132 115.597 115.700 0.047 0.000 2.440 84 S HA -0.128 4.342 4.470 -0.001 0.000 0.238 84 S C 1.335 175.976 174.600 0.068 0.000 1.010 84 S CA 1.225 59.461 58.200 0.059 0.000 0.972 84 S CB -0.779 62.447 63.200 0.044 0.000 0.774 84 S HN 0.753 nan 8.310 nan 0.000 0.501 85 E N 1.541 121.774 120.200 0.054 0.000 2.418 85 E HA 0.022 4.371 4.350 -0.001 0.000 0.197 85 E C 1.147 177.801 176.600 0.090 0.000 1.026 85 E CA 0.794 57.220 56.400 0.044 0.000 0.862 85 E CB -0.239 29.468 29.700 0.011 0.000 0.799 85 E HN 0.593 nan 8.360 nan 0.000 0.518 86 D N -0.217 120.261 120.400 0.129 0.000 2.348 86 D HA 0.041 4.681 4.640 -0.001 0.000 0.211 86 D C -0.109 176.350 176.300 0.264 0.000 0.998 86 D CA 0.240 54.374 54.000 0.222 0.000 0.873 86 D CB 0.159 41.069 40.800 0.183 0.000 0.925 86 D HN -0.057 nan 8.370 nan 0.000 0.524 87 S N 0.732 116.538 115.700 0.177 0.000 2.515 87 S HA 0.436 4.905 4.470 -0.001 0.000 0.285 87 S C 0.341 175.021 174.600 0.133 0.000 1.265 87 S CA -0.196 58.106 58.200 0.169 0.000 1.079 87 S CB 0.972 64.252 63.200 0.134 0.000 0.877 87 S HN 0.368 nan 8.310 nan 0.000 0.493 88 A N 3.206 126.094 122.820 0.113 0.000 2.361 88 A HA 0.575 4.895 4.320 -0.001 0.000 0.297 88 A C -1.544 175.971 177.584 -0.115 0.000 1.036 88 A CA -0.742 51.262 52.037 -0.056 0.000 0.589 88 A CB 0.504 19.352 19.000 -0.254 0.000 1.418 88 A HN 0.529 nan 8.150 nan 0.000 0.539 89 V N 0.797 120.588 119.914 -0.204 0.000 2.435 89 V HA 0.559 4.679 4.120 -0.001 0.000 0.290 89 V C -1.215 174.621 176.094 -0.430 0.000 1.030 89 V CA -0.196 61.978 62.300 -0.208 0.000 0.881 89 V CB 0.906 32.636 31.823 -0.155 0.000 0.983 89 V HN 0.666 nan 8.190 nan 0.000 0.445 90 Y N 3.955 124.153 120.300 -0.169 0.000 2.377 90 Y HA 0.681 5.231 4.550 -0.001 0.000 0.339 90 Y C -0.425 175.383 175.900 -0.153 0.000 1.011 90 Y CA -0.610 57.478 58.100 -0.019 0.000 1.093 90 Y CB 1.579 40.120 38.460 0.135 0.000 1.201 90 Y HN 0.534 nan 8.280 nan 0.000 0.455 91 Y N 1.064 121.596 120.300 0.387 0.000 2.536 91 Y HA 0.610 5.160 4.550 -0.001 0.000 0.347 91 Y C -0.122 175.761 175.900 -0.028 0.000 1.000 91 Y CA -1.418 56.825 58.100 0.237 0.000 1.051 91 Y CB 1.538 40.201 38.460 0.338 0.000 1.259 91 Y HN 0.717 nan 8.280 nan 0.000 0.468 92 c N 0.517 119.009 118.600 -0.179 0.000 2.435 92 c HA 1.036 5.606 4.570 -0.001 0.000 0.333 92 c C -0.227 173.553 174.090 -0.517 0.000 1.202 92 c CA -0.794 55.071 56.329 -0.772 0.000 1.830 92 c CB 0.460 42.267 42.510 -1.172 0.000 2.326 92 c HN 1.055 nan 8.230 nan 0.000 0.507 93 A N 2.353 124.799 122.820 -0.623 0.000 2.549 93 A HA 0.819 5.139 4.320 -0.001 0.000 0.297 93 A C -0.825 176.545 177.584 -0.357 0.000 1.061 93 A CA -0.628 51.006 52.037 -0.671 0.000 0.690 93 A CB 1.178 19.299 19.000 -1.465 0.000 1.287 93 A HN 1.061 nan 8.150 nan 0.000 0.402 94 R N 1.943 122.304 120.500 -0.232 0.000 2.297 94 R HA 0.282 4.622 4.340 -0.001 0.000 0.308 94 R C -1.041 175.259 176.300 0.001 0.000 1.029 94 R CA -0.367 55.680 56.100 -0.088 0.000 0.929 94 R CB 0.682 30.858 30.300 -0.207 0.000 1.046 94 R HN 0.779 nan 8.270 nan 0.000 0.461 95 W N 6.206 127.520 121.300 0.022 0.000 2.469 95 W HA 0.392 5.052 4.660 -0.000 0.000 0.320 95 W C -1.623 175.022 176.519 0.210 0.000 1.086 95 W CA -0.555 56.848 57.345 0.098 0.000 1.211 95 W CB 1.461 30.981 29.460 0.100 0.000 1.298 95 W HN 0.228 nan 8.180 nan 0.000 0.525 96 V N 8.163 128.009 119.914 -0.114 0.000 2.409 96 V HA 0.097 4.217 4.120 -0.001 0.000 0.291 96 V C 1.177 177.375 176.094 0.173 0.000 1.020 96 V CA -0.448 61.962 62.300 0.182 0.000 0.848 96 V CB 1.462 33.308 31.823 0.038 0.000 0.990 96 V HN 0.642 nan 8.190 nan 0.000 0.430 97 L N 2.115 123.583 121.223 0.407 0.000 1.989 97 L HA -0.136 4.203 4.340 -0.001 0.000 0.211 97 L C 1.837 178.842 176.870 0.226 0.000 1.071 97 L CA 1.647 56.714 54.840 0.379 0.000 0.749 97 L CB -0.197 42.041 42.059 0.299 0.000 0.890 97 L HN 0.680 nan 8.230 nan 0.000 0.431 98 D N -1.832 118.675 120.400 0.178 0.000 2.371 98 D HA -0.116 4.524 4.640 -0.001 0.000 0.221 98 D C 1.141 177.510 176.300 0.115 0.000 0.986 98 D CA 0.686 54.761 54.000 0.124 0.000 0.899 98 D CB 0.263 41.129 40.800 0.111 0.000 0.902 98 D HN 0.316 nan 8.370 nan 0.000 0.530 99 Y N 0.846 121.115 120.300 -0.052 0.000 2.984 99 Y HA 0.233 4.782 4.550 -0.001 0.000 0.193 99 Y C 0.373 176.156 175.900 -0.195 0.000 0.897 99 Y CA -0.258 57.760 58.100 -0.136 0.000 1.183 99 Y CB -0.230 38.110 38.460 -0.200 0.000 1.064 99 Y HN -0.334 nan 8.280 nan 0.000 0.462 100 M N 2.779 122.147 119.600 -0.387 0.000 2.350 100 M HA 0.091 4.571 4.480 -0.001 0.000 0.338 100 M C 0.054 176.423 176.300 0.115 0.000 1.559 100 M CA 0.201 55.447 55.300 -0.090 0.000 1.217 100 M CB 0.428 33.027 32.600 -0.002 0.000 1.808 100 M HN 0.582 nan 8.290 nan 0.000 0.458 101 D N 2.537 122.882 120.400 -0.091 0.000 2.232 101 D HA -0.075 4.565 4.640 -0.001 0.000 0.220 101 D C -0.155 176.006 176.300 -0.231 0.000 0.982 101 D CA 1.146 54.974 54.000 -0.288 0.000 0.892 101 D CB -0.253 40.104 40.800 -0.739 0.000 1.040 101 D HN 0.430 nan 8.370 nan 0.000 0.463 102 Y N -0.755 119.502 120.300 -0.072 0.000 2.308 102 Y HA 0.406 4.956 4.550 -0.001 0.000 0.329 102 Y C -0.371 175.573 175.900 0.073 0.000 1.111 102 Y CA -0.903 57.207 58.100 0.016 0.000 1.179 102 Y CB 0.976 39.364 38.460 -0.120 0.000 1.201 102 Y HN -0.067 nan 8.280 nan 0.000 0.483 103 W N 1.143 122.479 121.300 0.060 0.000 2.689 103 W HA 0.635 5.294 4.660 -0.001 0.000 0.340 103 W C 0.335 176.907 176.519 0.088 0.000 1.060 103 W CA -1.300 56.071 57.345 0.043 0.000 1.218 103 W CB 1.377 30.829 29.460 -0.014 0.000 1.410 103 W HN 0.672 nan 8.180 nan 0.000 0.528 104 G N 1.504 110.471 108.800 0.278 0.000 2.651 104 G HA2 0.193 4.153 3.960 -0.001 0.000 0.260 104 G HA3 0.193 4.153 3.960 -0.001 0.000 0.260 104 G C 0.639 175.738 174.900 0.333 0.000 1.216 104 G CA -0.384 44.848 45.100 0.221 0.000 0.913 104 G HN 0.529 nan 8.290 nan 0.000 0.535 105 Q N -0.086 119.855 119.800 0.235 0.000 2.444 105 Q HA 0.228 4.568 4.340 -0.001 0.000 0.206 105 Q C 0.833 176.984 176.000 0.251 0.000 0.948 105 Q CA 0.787 56.734 55.803 0.239 0.000 0.946 105 Q CB -0.348 28.477 28.738 0.144 0.000 1.027 105 Q HN 1.783 nan 8.270 nan 0.000 0.513 106 G N 0.387 109.295 108.800 0.180 0.000 2.721 106 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.686 106 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.686 106 G C -0.912 173.942 174.900 -0.077 0.000 1.236 106 G CA -0.252 44.727 45.100 -0.202 0.000 0.786 106 G HN 0.199 nan 8.290 nan 0.000 0.616 107 T N 1.885 116.390 114.554 -0.081 0.000 2.840 107 T HA 0.620 4.970 4.350 -0.001 0.000 0.287 107 T C 0.261 175.005 174.700 0.074 0.000 0.991 107 T CA -0.189 61.941 62.100 0.050 0.000 0.964 107 T CB 1.479 70.427 68.868 0.133 0.000 0.954 107 T HN 0.812 nan 8.240 nan 0.000 0.438 108 S N 3.165 118.905 115.700 0.067 0.000 2.465 108 S HA 0.448 4.918 4.470 -0.001 0.000 0.279 108 S C -0.310 174.370 174.600 0.132 0.000 1.201 108 S CA -0.664 57.588 58.200 0.088 0.000 1.053 108 S CB 0.234 63.473 63.200 0.065 0.000 0.953 108 S HN 0.544 nan 8.310 nan 0.000 0.488 109 L N 4.475 125.816 121.223 0.196 0.000 2.313 109 L HA 0.608 4.947 4.340 -0.001 0.000 0.283 109 L C -0.467 176.507 176.870 0.172 0.000 1.013 109 L CA 0.236 55.194 54.840 0.195 0.000 0.816 109 L CB 1.609 43.836 42.059 0.280 0.000 1.236 109 L HN 0.505 nan 8.230 nan 0.000 0.419 110 T N 4.701 119.339 114.554 0.139 0.000 2.815 110 T HA 0.509 4.859 4.350 -0.001 0.000 0.289 110 T C -0.817 173.962 174.700 0.131 0.000 1.000 110 T CA -0.362 61.824 62.100 0.143 0.000 0.958 110 T CB 1.336 70.294 68.868 0.150 0.000 0.944 110 T HN 0.329 nan 8.240 nan 0.000 0.442 111 V N 3.461 123.451 119.914 0.126 0.000 2.311 111 V HA 0.727 4.847 4.120 -0.001 0.000 0.275 111 V C 0.129 176.284 176.094 0.102 0.000 1.022 111 V CA -0.358 62.003 62.300 0.102 0.000 0.830 111 V CB 1.017 32.893 31.823 0.087 0.000 1.012 111 V HN 0.899 nan 8.190 nan 0.000 0.452 112 S N 2.956 118.722 115.700 0.110 0.000 2.579 112 S HA 0.556 5.025 4.470 -0.001 0.000 0.272 112 S C 0.445 175.097 174.600 0.086 0.000 1.141 112 S CA 0.152 58.413 58.200 0.103 0.000 0.843 112 S CB 2.312 65.623 63.200 0.185 0.000 1.122 112 S HN 0.841 nan 8.310 nan 0.000 0.468 113 S N 1.489 117.213 115.700 0.039 0.000 2.629 113 S HA 0.541 5.011 4.470 -0.001 0.000 0.236 113 S C 0.635 175.243 174.600 0.013 0.000 1.010 113 S CA 0.135 58.354 58.200 0.032 0.000 0.981 113 S CB 0.125 63.331 63.200 0.009 0.000 0.919 113 S HN 1.100 nan 8.310 nan 0.000 0.514 114 A N 2.459 125.259 122.820 -0.033 0.000 2.445 114 A HA 0.606 4.926 4.320 -0.001 0.000 0.242 114 A C 0.667 178.300 177.584 0.082 0.000 1.075 114 A CA -0.036 51.907 52.037 -0.157 0.000 0.777 114 A CB 0.111 18.670 19.000 -0.736 0.000 1.013 114 A HN 0.781 nan 8.150 nan 0.000 0.493 115 S N 0.889 116.633 115.700 0.074 0.000 2.651 115 S HA 0.581 5.051 4.470 -0.001 0.000 0.291 115 S C 0.077 174.882 174.600 0.341 0.000 1.141 115 S CA -0.472 57.842 58.200 0.189 0.000 1.027 115 S CB 0.933 64.196 63.200 0.104 0.000 1.043 115 S HN 0.703 nan 8.310 nan 0.000 0.530 116 T N 3.049 117.786 114.554 0.305 0.000 2.867 116 T HA 0.341 4.690 4.350 -0.001 0.000 0.297 116 T C -0.246 174.626 174.700 0.288 0.000 0.989 116 T CA 0.257 62.551 62.100 0.323 0.000 1.159 116 T CB -0.004 68.980 68.868 0.193 0.000 0.928 116 T HN 0.723 nan 8.240 nan 0.000 0.538 117 T N 6.646 121.411 114.554 0.352 0.000 2.879 117 T HA 0.466 4.816 4.350 -0.001 0.000 0.290 117 T C -2.540 172.292 174.700 0.221 0.000 0.993 117 T CA -1.279 60.967 62.100 0.242 0.000 0.975 117 T CB 1.990 70.974 68.868 0.194 0.000 0.981 117 T HN 0.339 nan 8.240 nan 0.000 0.439 118 P HA 0.354 nan 4.420 nan 0.000 0.277 118 P C -2.765 174.544 177.300 0.015 0.000 1.240 118 P CA -1.642 61.521 63.100 0.105 0.000 0.798 118 P CB 0.352 32.117 31.700 0.108 0.000 0.979 119 P HA 0.214 nan 4.420 nan 0.000 0.280 119 P C -0.634 176.619 177.300 -0.078 0.000 1.272 119 P CA -0.457 62.625 63.100 -0.029 0.000 0.819 119 P CB 0.891 32.520 31.700 -0.119 0.000 1.122 120 S N -0.140 115.495 115.700 -0.108 0.000 2.451 120 S HA 0.416 4.886 4.470 -0.001 0.000 0.301 120 S C -0.198 174.104 174.600 -0.497 0.000 1.116 120 S CA -0.575 57.445 58.200 -0.301 0.000 1.093 120 S CB 0.787 63.833 63.200 -0.256 0.000 1.017 120 S HN 0.183 nan 8.310 nan 0.000 0.482 121 V N 4.485 124.051 119.914 -0.580 0.000 2.417 121 V HA 0.503 4.623 4.120 -0.001 0.000 0.291 121 V C -1.376 174.382 176.094 -0.559 0.000 1.024 121 V CA -0.596 61.434 62.300 -0.450 0.000 0.861 121 V CB 0.626 32.303 31.823 -0.242 0.000 0.985 121 V HN 0.795 nan 8.190 nan 0.000 0.436 122 Y N 5.435 125.745 120.300 0.016 0.000 2.462 122 Y HA 0.581 5.131 4.550 -0.001 0.000 0.346 122 Y C -2.330 173.593 175.900 0.039 0.000 0.976 122 Y CA -3.052 55.065 58.100 0.028 0.000 1.044 122 Y CB 2.236 40.716 38.460 0.034 0.000 1.230 122 Y HN 0.412 nan 8.280 nan 0.000 0.455 123 P HA 0.275 nan 4.420 nan 0.000 0.279 123 P C -1.015 176.379 177.300 0.156 0.000 1.239 123 P CA -0.162 63.037 63.100 0.165 0.000 0.789 123 P CB 1.519 33.312 31.700 0.155 0.000 0.933 124 L N 2.323 123.633 121.223 0.144 0.000 2.324 124 L HA 0.599 4.938 4.340 -0.001 0.000 0.274 124 L C 0.409 177.307 176.870 0.047 0.000 1.012 124 L CA -0.658 54.239 54.840 0.096 0.000 0.859 124 L CB 1.353 43.470 42.059 0.096 0.000 1.224 124 L HN 0.389 nan 8.230 nan 0.000 0.429 125 A N 4.303 127.156 122.820 0.054 0.000 2.320 125 A HA 0.932 5.251 4.320 -0.001 0.000 0.334 125 A C -2.388 175.218 177.584 0.037 0.000 1.147 125 A CA -1.396 50.664 52.037 0.038 0.000 0.820 125 A CB 0.573 19.678 19.000 0.175 0.000 1.218 125 A HN 0.453 nan 8.150 nan 0.000 0.482 126 P HA 0.296 nan 4.420 nan 0.000 0.271 126 P C 0.337 177.684 177.300 0.078 0.000 1.233 126 P CA 0.056 63.184 63.100 0.047 0.000 0.789 126 P CB 0.435 32.178 31.700 0.071 0.000 0.951 127 G N 0.812 109.645 108.800 0.055 0.000 2.508 127 G HA2 0.439 4.399 3.960 -0.001 0.000 0.301 127 G HA3 0.439 4.399 3.960 -0.001 0.000 0.301 127 G C 0.510 175.447 174.900 0.061 0.000 0.965 127 G CA -0.177 44.954 45.100 0.051 0.000 1.339 127 G HN 0.619 nan 8.290 nan 0.000 0.455 136 A N -0.052 122.781 122.820 0.022 0.000 2.044 136 A HA 0.435 4.754 4.320 -0.001 0.000 0.213 136 A C 0.401 178.000 177.584 0.024 0.000 1.169 136 A CA 0.822 52.872 52.037 0.022 0.000 0.724 136 A CB -0.112 18.897 19.000 0.015 0.000 0.840 136 A HN 0.479 nan 8.150 nan 0.000 0.463 137 M N -0.746 118.865 119.600 0.019 0.000 2.664 137 M HA 0.572 5.051 4.480 -0.001 0.000 0.314 137 M C -0.921 175.385 176.300 0.010 0.000 1.200 137 M CA -0.889 54.417 55.300 0.010 0.000 0.916 137 M CB 1.315 33.911 32.600 -0.005 0.000 1.717 137 M HN -0.051 nan 8.290 nan 0.000 0.470 138 V N 0.986 120.893 119.914 -0.010 0.000 2.709 138 V HA 0.672 4.792 4.120 -0.001 0.000 0.308 138 V C -0.968 175.046 176.094 -0.134 0.000 1.062 138 V CA -0.163 62.114 62.300 -0.038 0.000 0.901 138 V CB 2.412 34.252 31.823 0.028 0.000 1.003 138 V HN 0.947 nan 8.190 nan 0.000 0.425 139 T N 7.956 122.420 114.554 -0.150 0.000 2.779 139 T HA 0.649 4.998 4.350 -0.001 0.000 0.280 139 T C -0.472 174.065 174.700 -0.271 0.000 0.987 139 T CA -0.183 61.805 62.100 -0.186 0.000 0.966 139 T CB 0.846 69.661 68.868 -0.088 0.000 0.933 139 T HN 0.529 nan 8.240 nan 0.000 0.442 140 L N 1.948 122.944 121.223 -0.378 0.000 2.303 140 L HA 0.962 5.301 4.340 -0.001 0.000 0.266 140 L C 0.657 177.403 176.870 -0.208 0.000 1.011 140 L CA -0.947 53.664 54.840 -0.380 0.000 0.818 140 L CB 2.074 43.781 42.059 -0.587 0.000 1.326 140 L HN 0.792 nan 8.230 nan 0.000 0.435 141 G N -0.585 108.251 108.800 0.060 0.000 2.687 141 G HA2 0.611 4.570 3.960 -0.001 0.000 0.291 141 G HA3 0.611 4.570 3.960 -0.001 0.000 0.291 141 G C -2.181 172.979 174.900 0.435 0.000 1.420 141 G CA -0.330 44.958 45.100 0.314 0.000 0.796 141 G HN 0.595 nan 8.290 nan 0.000 0.485 142 c N -0.491 118.333 118.600 0.373 0.000 2.701 142 c HA 0.639 5.209 4.570 -0.001 0.000 0.336 142 c C -0.749 173.434 174.090 0.154 0.000 1.123 142 c CA -0.608 55.833 56.329 0.186 0.000 1.326 142 c CB 0.850 43.355 42.510 -0.009 0.000 1.833 142 c HN 0.809 nan 8.230 nan 0.000 0.473 143 L N 4.506 125.814 121.223 0.142 0.000 2.282 143 L HA 0.786 5.125 4.340 -0.001 0.000 0.288 143 L C -0.665 176.263 176.870 0.098 0.000 1.033 143 L CA 0.159 55.090 54.840 0.153 0.000 0.807 143 L CB 1.339 43.528 42.059 0.217 0.000 1.209 143 L HN 0.499 nan 8.230 nan 0.000 0.423 144 V N 5.825 125.800 119.914 0.103 0.000 2.284 144 V HA 0.444 4.564 4.120 -0.001 0.000 0.274 144 V C -0.084 176.135 176.094 0.208 0.000 1.023 144 V CA -0.702 61.632 62.300 0.056 0.000 0.808 144 V CB 0.816 32.621 31.823 -0.030 0.000 1.035 144 V HN 0.782 nan 8.190 nan 0.000 0.445 145 K N 3.030 123.532 120.400 0.169 0.000 2.203 145 K HA 0.658 4.977 4.320 -0.001 0.000 0.251 145 K C 0.761 177.476 176.600 0.190 0.000 0.944 145 K CA 0.171 56.584 56.287 0.209 0.000 0.829 145 K CB 1.732 34.357 32.500 0.208 0.000 1.125 145 K HN 0.911 nan 8.250 nan 0.000 0.430 146 G N 3.091 111.972 108.800 0.134 0.000 2.298 146 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.287 146 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.287 146 G C -0.766 174.202 174.900 0.113 0.000 1.075 146 G CA 0.969 46.114 45.100 0.075 0.000 0.960 146 G HN 0.658 nan 8.290 nan 0.000 0.502 147 Y N -2.176 118.150 120.300 0.043 0.000 2.567 147 Y HA 0.890 5.440 4.550 -0.001 0.000 0.333 147 Y C -0.478 175.574 175.900 0.254 0.000 1.106 147 Y CA -3.258 54.821 58.100 -0.034 0.000 1.157 147 Y CB 1.530 39.752 38.460 -0.397 0.000 1.277 147 Y HN 0.501 nan 8.280 nan 0.000 0.490 148 F N 3.183 123.261 119.950 0.213 0.000 2.654 148 F HA 0.598 5.125 4.527 -0.000 0.000 0.314 148 F C -3.097 172.947 175.800 0.407 0.000 1.116 148 F CA -2.010 56.177 58.000 0.312 0.000 1.017 148 F CB 2.211 41.312 39.000 0.168 0.000 1.285 148 F HN 0.467 nan 8.300 nan 0.000 0.448 149 P HA 0.301 nan 4.420 nan 0.000 0.310 149 P C -1.104 176.170 177.300 -0.044 0.000 1.309 149 P CA -0.292 62.346 63.100 -0.770 0.000 0.769 149 P CB 1.368 32.495 31.700 -0.956 0.000 1.327 150 E N 0.105 120.160 120.200 -0.242 0.000 2.371 150 E HA 0.278 4.627 4.350 -0.001 0.000 0.257 150 E C -1.690 174.882 176.600 -0.045 0.000 1.134 150 E CA -1.201 55.133 56.400 -0.110 0.000 0.919 150 E CB -0.150 29.322 29.700 -0.380 0.000 1.025 150 E HN 0.476 nan 8.360 nan 0.000 0.438 151 P HA 0.372 nan 4.420 nan 0.000 0.332 151 P C -1.228 176.093 177.300 0.035 0.000 1.256 151 P CA -0.542 62.581 63.100 0.040 0.000 0.819 151 P CB 1.185 32.876 31.700 -0.016 0.000 1.377 152 V N -3.949 115.915 119.914 -0.083 0.000 3.040 152 V HA 0.852 4.972 4.120 -0.001 0.000 0.312 152 V C -0.434 175.591 176.094 -0.114 0.000 1.115 152 V CA -0.721 61.472 62.300 -0.177 0.000 0.998 152 V CB 1.137 32.656 31.823 -0.507 0.000 1.042 152 V HN 0.830 nan 8.190 nan 0.000 0.433 153 T N -0.285 114.204 114.554 -0.107 0.000 2.885 153 T HA 0.855 5.205 4.350 -0.001 0.000 0.285 153 T C -0.783 173.854 174.700 -0.105 0.000 1.019 153 T CA -0.757 61.294 62.100 -0.081 0.000 1.010 153 T CB 1.647 70.474 68.868 -0.067 0.000 1.022 153 T HN 1.093 nan 8.240 nan 0.000 0.466 154 V N 2.835 122.696 119.914 -0.087 0.000 2.569 154 V HA 0.693 4.813 4.120 -0.001 0.000 0.301 154 V C 0.137 176.152 176.094 -0.131 0.000 1.044 154 V CA -0.778 61.433 62.300 -0.148 0.000 0.874 154 V CB 1.274 33.026 31.823 -0.119 0.000 1.002 154 V HN 1.121 nan 8.190 nan 0.000 0.424 158 N N 2.522 121.330 118.700 0.180 0.000 2.725 158 N HA -0.248 4.492 4.740 -0.001 0.000 0.251 158 N C -0.071 175.481 175.510 0.070 0.000 1.031 158 N CA 1.698 54.821 53.050 0.122 0.000 0.720 158 N CB -0.991 37.584 38.487 0.147 0.000 0.930 158 N HN 0.652 nan 8.380 nan 0.000 0.543 165 S N -0.316 115.420 115.700 0.059 0.000 2.402 165 S HA 0.150 4.620 4.470 -0.001 0.000 0.229 165 S C 0.840 175.474 174.600 0.057 0.000 1.021 165 S CA 0.564 58.795 58.200 0.052 0.000 0.974 165 S CB -0.091 63.141 63.200 0.054 0.000 0.800 165 S HN 0.156 nan 8.310 nan 0.000 0.484 166 L N 2.467 123.744 121.223 0.091 0.000 2.272 166 L HA 0.456 4.796 4.340 -0.001 0.000 0.284 166 L C 0.866 177.777 176.870 0.067 0.000 1.045 166 L CA 0.052 54.936 54.840 0.073 0.000 0.842 166 L CB 1.138 43.265 42.059 0.113 0.000 1.224 166 L HN 0.301 nan 8.230 nan 0.000 0.430 167 S N 0.059 115.768 115.700 0.015 0.000 2.564 167 S HA 0.159 4.629 4.470 -0.001 0.000 0.231 167 S C 0.925 175.491 174.600 -0.058 0.000 1.067 167 S CA 0.044 58.244 58.200 -0.000 0.000 0.908 167 S CB 0.066 63.267 63.200 0.003 0.000 0.809 167 S HN 0.482 nan 8.310 nan 0.000 0.491 168 T N 1.250 115.761 114.554 -0.072 0.000 2.910 168 T HA 0.498 4.848 4.350 -0.001 0.000 0.293 168 T C 1.124 175.726 174.700 -0.163 0.000 1.015 168 T CA 0.887 62.923 62.100 -0.105 0.000 1.094 168 T CB 0.392 69.216 68.868 -0.074 0.000 0.968 168 T HN 1.258 nan 8.240 nan 0.000 0.521 169 G N 2.990 111.656 108.800 -0.224 0.000 2.159 169 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.256 169 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.256 169 G C 0.371 175.017 174.900 -0.423 0.000 0.977 169 G CA 0.428 45.355 45.100 -0.289 0.000 0.652 169 G HN 0.914 nan 8.290 nan 0.000 0.531 173 T N 4.901 119.371 114.554 -0.141 0.000 2.781 173 T HA 0.344 4.694 4.350 -0.001 0.000 0.305 173 T C 0.600 175.247 174.700 -0.089 0.000 1.001 173 T CA -0.392 61.712 62.100 0.008 0.000 0.950 173 T CB -0.118 68.792 68.868 0.071 0.000 0.955 173 T HN 0.133 nan 8.240 nan 0.000 0.471 174 F N 3.521 123.543 119.950 0.120 0.000 2.406 174 F HA 0.368 4.894 4.527 -0.000 0.000 0.327 174 F C -1.550 174.303 175.800 0.089 0.000 1.153 174 F CA -2.269 55.786 58.000 0.091 0.000 1.218 174 F CB -0.186 38.862 39.000 0.080 0.000 1.215 174 F HN 0.324 nan 8.300 nan 0.000 0.570 175 P HA 0.214 nan 4.420 nan 0.000 0.271 175 P C -1.025 176.394 177.300 0.199 0.000 1.218 175 P CA -0.298 62.909 63.100 0.179 0.000 0.780 175 P CB 0.598 32.385 31.700 0.145 0.000 0.901 176 A N 2.197 125.125 122.820 0.179 0.000 2.304 176 A HA 0.555 4.874 4.320 -0.001 0.000 0.271 176 A C -0.333 177.384 177.584 0.222 0.000 1.091 176 A CA -0.272 51.895 52.037 0.217 0.000 0.812 176 A CB 0.498 19.623 19.000 0.208 0.000 1.056 176 A HN 0.452 nan 8.150 nan 0.000 0.489 177 V N 1.730 121.779 119.914 0.225 0.000 3.078 177 V HA 0.579 4.699 4.120 -0.001 0.000 0.311 177 V C -1.294 174.865 176.094 0.107 0.000 1.138 177 V CA -0.768 61.633 62.300 0.168 0.000 1.007 177 V CB 1.972 33.853 31.823 0.097 0.000 1.045 177 V HN 0.812 nan 8.190 nan 0.000 0.432 178 L N 4.056 125.280 121.223 0.001 0.000 2.375 178 L HA 0.864 5.203 4.340 -0.001 0.000 0.271 178 L C 0.239 177.048 176.870 -0.103 0.000 1.107 178 L CA 0.436 55.176 54.840 -0.166 0.000 0.806 178 L CB 1.360 43.283 42.059 -0.226 0.000 1.146 178 L HN 0.888 nan 8.230 nan 0.000 0.447 179 A N 2.795 125.537 122.820 -0.131 0.000 2.550 179 A HA 0.784 5.104 4.320 -0.001 0.000 0.282 179 A C -0.098 177.429 177.584 -0.095 0.000 1.071 179 A CA -0.053 51.935 52.037 -0.080 0.000 0.838 179 A CB 0.604 19.580 19.000 -0.041 0.000 1.361 179 A HN 1.590 nan 8.150 nan 0.000 0.408 184 L N 0.382 121.430 121.223 -0.292 0.000 2.301 184 L HA 0.502 4.841 4.340 -0.001 0.000 0.264 184 L C -0.749 175.886 176.870 -0.393 0.000 1.016 184 L CA -1.033 53.638 54.840 -0.283 0.000 0.821 184 L CB 1.465 43.446 42.059 -0.130 0.000 1.346 184 L HN -0.221 nan 8.230 nan 0.000 0.429 185 Y N -0.356 119.759 120.300 -0.308 0.000 2.320 185 Y HA 0.447 4.997 4.550 -0.000 0.000 0.324 185 Y C 0.197 175.828 175.900 -0.448 0.000 1.190 185 Y CA -0.334 57.466 58.100 -0.500 0.000 1.215 185 Y CB 1.787 39.673 38.460 -0.956 0.000 1.221 185 Y HN 0.334 nan 8.280 nan 0.000 0.486 186 T N 4.809 119.383 114.554 0.034 0.000 2.879 186 T HA 0.593 4.943 4.350 -0.001 0.000 0.290 186 T C -1.335 173.519 174.700 0.256 0.000 0.993 186 T CA -0.652 61.549 62.100 0.168 0.000 0.975 186 T CB 0.978 69.909 68.868 0.106 0.000 0.981 186 T HN 0.564 nan 8.240 nan 0.000 0.439 187 L N 2.553 123.980 121.223 0.341 0.000 2.376 187 L HA 0.928 5.268 4.340 -0.001 0.000 0.258 187 L C -0.958 176.044 176.870 0.220 0.000 1.013 187 L CA -0.471 54.542 54.840 0.289 0.000 0.822 187 L CB 2.128 44.389 42.059 0.336 0.000 1.388 187 L HN 0.791 nan 8.230 nan 0.000 0.413 188 S N 1.044 116.884 115.700 0.233 0.000 2.564 188 S HA 0.774 5.243 4.470 -0.001 0.000 0.274 188 S C -1.090 173.749 174.600 0.399 0.000 1.124 188 S CA -0.609 57.730 58.200 0.231 0.000 0.869 188 S CB 1.738 65.009 63.200 0.118 0.000 1.105 188 S HN 0.777 nan 8.310 nan 0.000 0.472 189 S N 0.790 116.736 115.700 0.410 0.000 2.541 189 S HA 0.845 5.315 4.470 -0.001 0.000 0.280 189 S C -0.842 174.116 174.600 0.598 0.000 1.112 189 S CA -0.212 58.307 58.200 0.531 0.000 0.925 189 S CB 1.359 64.828 63.200 0.449 0.000 1.067 189 S HN 1.656 nan 8.310 nan 0.000 0.479 190 S N 2.161 118.148 115.700 0.480 0.000 2.599 190 S HA 0.857 5.327 4.470 -0.001 0.000 0.287 190 S C -1.186 173.257 174.600 -0.263 0.000 1.105 190 S CA -0.750 57.550 58.200 0.165 0.000 0.899 190 S CB 1.525 64.881 63.200 0.260 0.000 1.100 190 S HN 1.167 nan 8.310 nan 0.000 0.482 191 V N 1.429 120.946 119.914 -0.662 0.000 2.686 191 V HA 0.702 4.822 4.120 -0.001 0.000 0.306 191 V C -1.109 174.699 176.094 -0.477 0.000 1.065 191 V CA -0.128 61.714 62.300 -0.763 0.000 0.894 191 V CB 2.165 33.157 31.823 -1.384 0.000 1.004 191 V HN 1.133 nan 8.190 nan 0.000 0.424 192 T N 6.535 120.906 114.554 -0.306 0.000 2.758 192 T HA 0.662 5.011 4.350 -0.001 0.000 0.285 192 T C -0.338 174.259 174.700 -0.171 0.000 0.981 192 T CA -0.220 61.762 62.100 -0.196 0.000 0.965 192 T CB 1.161 69.972 68.868 -0.096 0.000 0.927 192 T HN 1.060 nan 8.240 nan 0.000 0.448 193 V N 0.583 120.411 119.914 -0.145 0.000 3.155 193 V HA 0.768 4.887 4.120 -0.001 0.000 0.313 193 V C 0.059 176.141 176.094 -0.020 0.000 1.162 193 V CA -1.209 61.043 62.300 -0.079 0.000 1.048 193 V CB 1.796 33.580 31.823 -0.066 0.000 1.092 193 V HN 0.712 nan 8.190 nan 0.000 0.447 194 S N 1.181 116.887 115.700 0.010 0.000 2.537 194 S HA 0.399 4.869 4.470 -0.001 0.000 0.286 194 S C 1.426 176.070 174.600 0.073 0.000 1.299 194 S CA 0.167 58.387 58.200 0.032 0.000 1.067 194 S CB 1.132 64.349 63.200 0.030 0.000 0.864 194 S HN 1.512 nan 8.310 nan 0.000 0.494 195 A N 2.931 125.796 122.820 0.074 0.000 2.131 195 A HA -0.100 4.220 4.320 -0.001 0.000 0.220 195 A C 2.105 179.752 177.584 0.105 0.000 1.158 195 A CA 1.532 53.638 52.037 0.113 0.000 0.665 195 A CB -0.669 18.383 19.000 0.085 0.000 0.795 195 A HN 0.869 nan 8.150 nan 0.000 0.460 196 S N -0.525 115.218 115.700 0.073 0.000 2.593 196 S HA 0.157 4.627 4.470 -0.001 0.000 0.217 196 S C 0.932 175.568 174.600 0.060 0.000 0.966 196 S CA 0.335 58.566 58.200 0.052 0.000 0.914 196 S CB -0.511 62.708 63.200 0.033 0.000 0.776 196 S HN 0.739 nan 8.310 nan 0.000 0.523 200 P HA 0.150 nan 4.420 nan 0.000 0.249 200 P C 0.863 177.904 177.300 -0.432 0.000 1.241 200 P CA 0.509 62.893 63.100 -1.193 0.000 0.781 200 P CB 0.089 31.017 31.700 -1.287 0.000 1.088 204 S N 0.368 116.148 115.700 0.132 0.000 2.562 204 S HA 0.716 5.186 4.470 -0.001 0.000 0.275 204 S C 0.055 174.815 174.600 0.267 0.000 1.281 204 S CA -0.440 57.877 58.200 0.194 0.000 1.045 204 S CB 1.011 64.288 63.200 0.129 0.000 0.962 204 S HN 0.325 nan 8.310 nan 0.000 0.503 208 c N 2.331 120.687 118.600 -0.407 0.000 2.365 208 c HA 0.843 5.413 4.570 -0.001 0.000 0.351 208 c C -0.001 173.803 174.090 -0.476 0.000 1.240 208 c CA -0.875 54.899 56.329 -0.926 0.000 2.062 208 c CB -0.655 41.026 42.510 -1.381 0.000 2.387 208 c HN 0.894 nan 8.230 nan 0.000 0.537 209 N N 1.788 120.227 118.700 -0.436 0.000 2.476 209 N HA 0.569 5.309 4.740 -0.001 0.000 0.257 209 N C -1.012 174.349 175.510 -0.248 0.000 0.970 209 N CA -0.446 52.452 53.050 -0.253 0.000 0.938 209 N CB 1.747 40.132 38.487 -0.170 0.000 1.144 209 N HN 0.645 nan 8.380 nan 0.000 0.500 210 V N 1.075 120.865 119.914 -0.207 0.000 2.483 210 V HA 0.865 4.985 4.120 -0.001 0.000 0.295 210 V C -0.087 175.928 176.094 -0.131 0.000 1.035 210 V CA -0.747 61.444 62.300 -0.182 0.000 0.896 210 V CB 1.271 32.980 31.823 -0.190 0.000 0.986 210 V HN 0.764 nan 8.190 nan 0.000 0.447 211 A N 2.779 125.528 122.820 -0.117 0.000 2.414 211 A HA 0.705 5.025 4.320 -0.001 0.000 0.306 211 A C -0.813 176.743 177.584 -0.048 0.000 1.054 211 A CA -0.506 51.485 52.037 -0.077 0.000 0.724 211 A CB 1.241 20.196 19.000 -0.075 0.000 1.267 211 A HN 0.988 nan 8.150 nan 0.000 0.418 212 H N 3.998 122.984 119.070 -0.139 0.000 2.569 212 H HA 0.274 4.830 4.556 -0.001 0.000 0.247 212 H C -2.286 172.993 175.328 -0.081 0.000 1.346 212 H CA -1.825 54.137 56.048 -0.143 0.000 1.502 212 H CB 1.368 31.042 29.762 -0.146 0.000 1.512 212 H HN 0.368 nan 8.280 nan 0.000 0.502 213 P HA -0.263 nan 4.420 nan 0.000 0.219 213 P C 1.522 178.636 177.300 -0.310 0.000 1.161 213 P CA 2.518 65.478 63.100 -0.232 0.000 0.909 213 P CB 0.160 31.756 31.700 -0.173 0.000 0.793 214 A N -0.345 122.168 122.820 -0.512 0.000 1.927 214 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 214 A C 2.182 179.613 177.584 -0.254 0.000 1.185 214 A CA 2.777 54.578 52.037 -0.394 0.000 0.639 214 A CB -1.531 17.205 19.000 -0.439 0.000 0.820 214 A HN 0.405 nan 8.150 nan 0.000 0.451 215 S N -2.538 112.985 115.700 -0.295 0.000 2.554 215 S HA 0.313 4.782 4.470 -0.001 0.000 0.226 215 S C 0.528 175.123 174.600 -0.008 0.000 0.980 215 S CA 0.747 58.945 58.200 -0.003 0.000 0.939 215 S CB -0.235 63.113 63.200 0.246 0.000 0.832 215 S HN 0.779 nan 8.310 nan 0.000 0.486 216 S N 1.226 116.883 115.700 -0.071 0.000 3.559 216 S HA -0.125 4.344 4.470 -0.001 0.000 0.369 216 S C -0.035 174.558 174.600 -0.011 0.000 0.987 216 S CA 0.941 59.114 58.200 -0.044 0.000 1.187 216 S CB -2.072 61.109 63.200 -0.031 0.000 0.914 216 S HN 0.775 nan 8.310 nan 0.000 0.480 217 T N 2.434 116.993 114.554 0.009 0.000 2.823 217 T HA 0.517 4.866 4.350 -0.001 0.000 0.279 217 T C -0.130 174.565 174.700 -0.009 0.000 0.998 217 T CA -0.630 61.480 62.100 0.018 0.000 0.994 217 T CB 1.366 70.269 68.868 0.059 0.000 0.960 217 T HN 0.161 nan 8.240 nan 0.000 0.448 218 K N 2.365 122.749 120.400 -0.027 0.000 2.471 218 K HA 0.674 4.994 4.320 -0.001 0.000 0.252 218 K C -1.518 175.049 176.600 -0.055 0.000 0.938 218 K CA -0.779 55.480 56.287 -0.047 0.000 0.796 218 K CB 2.570 35.044 32.500 -0.044 0.000 1.161 218 K HN 0.295 nan 8.250 nan 0.000 0.425 219 V N 2.395 122.262 119.914 -0.078 0.000 2.638 219 V HA 0.288 4.407 4.120 -0.001 0.000 0.306 219 V C -0.962 175.071 176.094 -0.102 0.000 1.052 219 V CA -0.965 61.284 62.300 -0.084 0.000 0.885 219 V CB 2.184 33.946 31.823 -0.102 0.000 0.999 219 V HN 0.697 nan 8.190 nan 0.000 0.424 220 D N 3.427 123.778 120.400 -0.081 0.000 2.308 220 D HA 0.542 5.181 4.640 -0.001 0.000 0.242 220 D C -0.574 175.686 176.300 -0.066 0.000 1.059 220 D CA -0.586 53.362 54.000 -0.087 0.000 0.830 220 D CB 2.624 43.389 40.800 -0.058 0.000 1.161 220 D HN 0.264 nan 8.370 nan 0.000 0.494 221 K N 1.522 121.872 120.400 -0.082 0.000 2.463 221 K HA 0.218 4.537 4.320 -0.001 0.000 0.255 221 K C -0.619 175.988 176.600 0.012 0.000 0.942 221 K CA -0.683 55.586 56.287 -0.031 0.000 0.814 221 K CB 1.701 34.178 32.500 -0.039 0.000 1.122 221 K HN 0.131 nan 8.250 nan 0.000 0.425 222 K N 4.688 125.125 120.400 0.063 0.000 2.249 222 K HA 0.270 4.589 4.320 -0.001 0.000 0.280 222 K C -0.385 176.324 176.600 0.181 0.000 1.033 222 K CA -0.536 55.826 56.287 0.124 0.000 0.946 222 K CB 0.554 33.123 32.500 0.115 0.000 1.005 222 K HN 0.475 nan 8.250 nan 0.000 0.469 223 I N 4.212 124.944 120.570 0.269 0.000 2.291 223 I HA 0.218 4.388 4.170 -0.001 0.000 0.292 223 I C 0.480 176.903 176.117 0.509 0.000 1.064 223 I CA -0.164 61.331 61.300 0.325 0.000 1.269 223 I CB -0.100 38.051 38.000 0.251 0.000 1.418 223 I HN 0.669 nan 8.210 nan 0.000 0.485 228 S N 0.000 115.785 115.700 0.142 0.000 2.498 228 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 228 S CA 0.000 58.257 58.200 0.095 0.000 1.107 228 S CB 0.000 63.255 63.200 0.091 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517