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 1kmz_1_A DATA FIRST_RESID 3 DATA SEQUENCE ARISLFAVVV EDMAKSLEFY RKLGVEIPAE ADSAPHTEAV LDGGIRLAWD DATA SEQUENCE TVETVRSYDP EWQAXXXGHR FAIAFEFPDT ASVDKKYAEL VDAGYEGHLK DATA SEQUENCE PWNAVWGQRY AIVKDPDGNV VDLFAPLP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.441 177.584 -0.238 0.000 1.274 3 A CA 0.000 51.736 52.037 -0.502 0.000 0.836 3 A CB 0.000 18.441 19.000 -0.932 0.000 0.831 4 R N 1.928 122.286 120.500 -0.236 0.000 2.628 4 R HA 0.775 5.116 4.340 0.002 0.000 0.288 4 R C -1.267 174.885 176.300 -0.246 0.000 0.980 4 R CA -0.742 55.265 56.100 -0.155 0.000 0.891 4 R CB 1.240 31.453 30.300 -0.145 0.000 1.188 4 R HN 0.555 nan 8.270 nan 0.000 0.450 5 I N 2.920 123.267 120.570 -0.371 0.000 2.587 5 I HA -0.089 4.082 4.170 0.002 0.000 0.284 5 I C 1.074 176.957 176.117 -0.390 0.000 1.134 5 I CA 0.437 61.325 61.300 -0.686 0.000 1.410 5 I CB 1.519 39.064 38.000 -0.759 0.000 1.392 5 I HN 0.909 nan 8.210 nan 0.000 0.545 6 S N 7.263 122.769 115.700 -0.323 0.000 2.545 6 S HA 0.366 4.837 4.470 0.002 0.000 0.232 6 S C 0.254 174.779 174.600 -0.124 0.000 1.070 6 S CA 0.079 58.219 58.200 -0.101 0.000 0.923 6 S CB 0.369 63.663 63.200 0.157 0.000 0.806 6 S HN 0.479 nan 8.310 nan 0.000 0.506 7 L N 1.009 122.089 121.223 -0.239 0.000 2.434 7 L HA 0.589 4.930 4.340 0.002 0.000 0.260 7 L C -1.691 174.909 176.870 -0.450 0.000 0.983 7 L CA -0.895 53.817 54.840 -0.213 0.000 0.820 7 L CB 2.008 44.004 42.059 -0.104 0.000 1.361 7 L HN 0.091 nan 8.230 nan 0.000 0.410 8 F N 1.272 121.158 119.950 -0.107 0.000 2.427 8 F HA 0.747 5.275 4.527 0.001 0.000 0.346 8 F C 0.431 176.146 175.800 -0.143 0.000 1.120 8 F CA -0.466 57.484 58.000 -0.084 0.000 1.033 8 F CB 1.963 40.915 39.000 -0.080 0.000 1.126 8 F HN 0.453 nan 8.300 nan 0.000 0.462 9 A N 2.694 125.559 122.820 0.075 0.000 2.365 9 A HA 0.869 5.190 4.320 0.002 0.000 0.318 9 A C -1.046 176.550 177.584 0.021 0.000 1.091 9 A CA -0.772 51.241 52.037 -0.040 0.000 0.763 9 A CB 1.383 20.392 19.000 0.016 0.000 1.248 9 A HN 0.759 nan 8.150 nan 0.000 0.442 10 V N 0.151 119.980 119.914 -0.141 0.000 2.628 10 V HA 0.804 4.925 4.120 0.002 0.000 0.306 10 V C -0.364 175.735 176.094 0.008 0.000 1.045 10 V CA -0.812 61.476 62.300 -0.021 0.000 0.905 10 V CB 1.337 33.097 31.823 -0.105 0.000 0.997 10 V HN 0.621 nan 8.190 nan 0.000 0.436 11 V N 5.088 125.021 119.914 0.032 0.000 2.406 11 V HA 0.574 4.695 4.120 0.002 0.000 0.272 11 V C 0.295 176.378 176.094 -0.018 0.000 1.043 11 V CA -0.065 62.178 62.300 -0.094 0.000 0.915 11 V CB 1.195 32.823 31.823 -0.324 0.000 0.988 11 V HN 1.058 nan 8.190 nan 0.000 0.466 12 V N 2.108 122.009 119.914 -0.023 0.000 2.680 12 V HA 0.620 4.741 4.120 0.002 0.000 0.309 12 V C 0.715 176.798 176.094 -0.018 0.000 1.052 12 V CA -0.548 61.779 62.300 0.044 0.000 0.908 12 V CB 2.123 34.027 31.823 0.135 0.000 1.001 12 V HN 0.699 nan 8.190 nan 0.000 0.431 13 E N 1.350 121.562 120.200 0.020 0.000 2.112 13 E HA -0.001 4.350 4.350 0.002 0.000 0.190 13 E C 0.042 176.643 176.600 0.002 0.000 0.979 13 E CA 1.209 57.617 56.400 0.012 0.000 0.814 13 E CB 0.315 30.044 29.700 0.048 0.000 0.762 13 E HN 0.913 nan 8.360 nan 0.000 0.460 14 D N -0.150 120.257 120.400 0.011 0.000 2.575 14 D HA 0.078 4.719 4.640 0.002 0.000 0.250 14 D C 0.553 176.850 176.300 -0.005 0.000 1.279 14 D CA -0.335 53.666 54.000 0.001 0.000 0.925 14 D CB 1.350 42.152 40.800 0.004 0.000 1.261 14 D HN -0.220 nan 8.370 nan 0.000 0.567 15 M N 4.345 123.931 119.600 -0.024 0.000 2.080 15 M HA -0.089 4.392 4.480 0.002 0.000 0.260 15 M C 1.720 177.964 176.300 -0.094 0.000 1.068 15 M CA 2.370 57.634 55.300 -0.060 0.000 1.109 15 M CB -0.443 32.116 32.600 -0.069 0.000 1.342 15 M HN 0.472 nan 8.290 nan 0.000 0.405 16 A N -0.464 122.316 122.820 -0.067 0.000 1.902 16 A HA -0.195 4.126 4.320 0.002 0.000 0.217 16 A C 2.215 179.773 177.584 -0.044 0.000 1.181 16 A CA 1.983 53.979 52.037 -0.068 0.000 0.623 16 A CB -0.688 18.285 19.000 -0.046 0.000 0.818 16 A HN 0.600 nan 8.150 nan 0.000 0.443 17 K N -0.589 119.801 120.400 -0.017 0.000 2.057 17 K HA -0.110 4.211 4.320 0.002 0.000 0.207 17 K C 2.497 179.123 176.600 0.042 0.000 1.049 17 K CA 1.385 57.678 56.287 0.010 0.000 0.931 17 K CB -0.223 32.283 32.500 0.011 0.000 0.714 17 K HN 0.458 nan 8.250 nan 0.000 0.440 18 S N 1.115 116.843 115.700 0.047 0.000 2.356 18 S HA -0.077 4.394 4.470 0.002 0.000 0.223 18 S C 1.932 176.624 174.600 0.154 0.000 1.032 18 S CA 0.955 59.250 58.200 0.158 0.000 1.005 18 S CB -0.212 63.118 63.200 0.216 0.000 0.867 18 S HN 0.189 nan 8.310 nan 0.000 0.449 19 L N 1.293 122.430 121.223 -0.144 0.000 2.083 19 L HA -0.080 4.261 4.340 0.002 0.000 0.209 19 L C 2.759 179.605 176.870 -0.039 0.000 1.083 19 L CA 1.701 56.392 54.840 -0.248 0.000 0.752 19 L CB -0.705 41.111 42.059 -0.405 0.000 0.899 19 L HN 0.488 nan 8.230 nan 0.000 0.433 20 E N 0.571 120.768 120.200 -0.006 0.000 2.058 20 E HA -0.296 4.055 4.350 0.002 0.000 0.194 20 E C 2.184 178.811 176.600 0.044 0.000 0.997 20 E CA 1.691 58.098 56.400 0.012 0.000 0.801 20 E CB -0.166 29.543 29.700 0.016 0.000 0.746 20 E HN 0.399 nan 8.360 nan 0.000 0.450 21 F N 0.243 120.150 119.950 -0.071 0.000 2.069 21 F HA -0.252 4.277 4.527 0.003 0.000 0.298 21 F C 1.887 177.571 175.800 -0.194 0.000 1.113 21 F CA 1.790 59.696 58.000 -0.158 0.000 1.214 21 F CB -0.479 38.379 39.000 -0.238 0.000 0.978 21 F HN 0.070 nan 8.300 nan 0.000 0.474 22 Y N 0.355 120.753 120.300 0.163 0.000 2.352 22 Y HA -0.069 4.482 4.550 0.001 0.000 0.292 22 Y C 2.491 178.373 175.900 -0.030 0.000 1.136 22 Y CA 1.233 59.389 58.100 0.093 0.000 1.227 22 Y CB -0.547 38.138 38.460 0.376 0.000 0.991 22 Y HN -0.030 nan 8.280 nan 0.000 0.545 23 R N 0.386 120.918 120.500 0.053 0.000 2.105 23 R HA -0.178 4.163 4.340 0.002 0.000 0.239 23 R C 1.934 178.194 176.300 -0.066 0.000 1.135 23 R CA 1.507 57.602 56.100 -0.008 0.000 0.967 23 R CB -0.284 29.997 30.300 -0.030 0.000 0.861 23 R HN 0.335 nan 8.270 nan 0.000 0.442 24 K N 0.464 120.776 120.400 -0.147 0.000 2.283 24 K HA -0.063 4.258 4.320 0.002 0.000 0.202 24 K C 1.357 177.835 176.600 -0.204 0.000 1.048 24 K CA 0.799 56.973 56.287 -0.189 0.000 0.948 24 K CB 0.083 32.427 32.500 -0.261 0.000 0.742 24 K HN 0.156 nan 8.250 nan 0.000 0.458 25 L N -0.134 120.958 121.223 -0.218 0.000 2.685 25 L HA 0.174 4.515 4.340 0.002 0.000 0.233 25 L C 0.809 177.657 176.870 -0.037 0.000 1.173 25 L CA -0.062 54.690 54.840 -0.146 0.000 0.961 25 L CB 0.430 42.383 42.059 -0.177 0.000 1.217 25 L HN 0.353 nan 8.230 nan 0.000 0.478 26 G N -0.301 108.485 108.800 -0.025 0.000 2.159 26 G HA2 -0.256 3.704 3.960 0.002 0.000 0.256 26 G HA3 -0.256 3.704 3.960 0.002 0.000 0.256 26 G C 0.300 175.225 174.900 0.041 0.000 0.977 26 G CA 0.092 45.194 45.100 0.003 0.000 0.652 26 G HN 0.123 nan 8.290 nan 0.000 0.531 27 V N 0.824 120.790 119.914 0.086 0.000 2.572 27 V HA 0.396 4.517 4.120 0.002 0.000 0.291 27 V C 0.834 176.983 176.094 0.092 0.000 1.039 27 V CA 0.226 62.605 62.300 0.131 0.000 1.055 27 V CB 1.609 33.585 31.823 0.255 0.000 0.969 27 V HN 0.453 nan 8.190 nan 0.000 0.482 28 E N 5.490 125.737 120.200 0.079 0.000 2.003 28 E HA 0.327 4.678 4.350 0.002 0.000 0.279 28 E C -0.773 175.859 176.600 0.052 0.000 1.132 28 E CA 0.224 56.654 56.400 0.050 0.000 0.888 28 E CB 0.042 29.767 29.700 0.041 0.000 1.056 28 E HN 0.564 nan 8.360 nan 0.000 0.399 29 I N 6.534 127.112 120.570 0.014 0.000 2.389 29 I HA 0.322 4.493 4.170 0.002 0.000 0.288 29 I C -1.851 174.241 176.117 -0.042 0.000 0.999 29 I CA -2.580 58.702 61.300 -0.030 0.000 1.129 29 I CB 1.687 39.608 38.000 -0.131 0.000 1.288 29 I HN 0.456 nan 8.210 nan 0.000 0.444 30 P HA -0.040 nan 4.420 nan 0.000 0.264 30 P C -0.298 176.977 177.300 -0.042 0.000 1.173 30 P CA -0.076 63.009 63.100 -0.024 0.000 0.761 30 P CB 0.404 32.094 31.700 -0.015 0.000 0.794 31 A N 3.204 126.008 122.820 -0.027 0.000 2.531 31 A HA 0.053 4.374 4.320 0.002 0.000 0.236 31 A C 0.870 178.434 177.584 -0.032 0.000 1.062 31 A CA 0.085 52.105 52.037 -0.030 0.000 0.760 31 A CB -0.640 18.349 19.000 -0.019 0.000 0.995 31 A HN 0.752 nan 8.150 nan 0.000 0.501 32 E N -0.434 119.743 120.200 -0.038 0.000 3.286 32 E HA -0.302 4.049 4.350 0.002 0.000 0.292 32 E C 0.869 177.443 176.600 -0.042 0.000 0.928 32 E CA 0.660 57.040 56.400 -0.034 0.000 0.982 32 E CB -2.077 27.610 29.700 -0.021 0.000 1.500 32 E HN 1.038 nan 8.360 nan 0.000 0.441 33 A N 0.387 123.169 122.820 -0.064 0.000 2.235 33 A HA -0.084 4.236 4.320 0.002 0.000 0.208 33 A C 1.419 178.947 177.584 -0.093 0.000 1.172 33 A CA 0.924 52.914 52.037 -0.079 0.000 0.786 33 A CB 0.074 19.004 19.000 -0.117 0.000 0.804 33 A HN 0.174 nan 8.150 nan 0.000 0.479 34 D N 0.366 120.716 120.400 -0.084 0.000 2.309 34 D HA -0.070 4.571 4.640 0.002 0.000 0.212 34 D C 1.458 177.726 176.300 -0.052 0.000 0.968 34 D CA 1.492 55.445 54.000 -0.078 0.000 0.882 34 D CB -0.094 40.669 40.800 -0.062 0.000 0.918 34 D HN 0.451 nan 8.370 nan 0.000 0.503 35 S N -0.391 115.286 115.700 -0.038 0.000 2.556 35 S HA 0.357 4.828 4.470 0.002 0.000 0.216 35 S C 0.836 175.427 174.600 -0.015 0.000 0.970 35 S CA -0.429 57.758 58.200 -0.023 0.000 0.912 35 S CB 0.607 63.798 63.200 -0.015 0.000 0.790 35 S HN 0.267 nan 8.310 nan 0.000 0.504 36 A N 3.383 126.189 122.820 -0.023 0.000 2.354 36 A HA 0.530 4.851 4.320 0.002 0.000 0.269 36 A C -1.015 176.573 177.584 0.006 0.000 1.109 36 A CA -1.512 50.523 52.037 -0.003 0.000 0.800 36 A CB 0.455 19.451 19.000 -0.007 0.000 1.045 36 A HN 0.149 nan 8.150 nan 0.000 0.489 37 P HA -0.047 nan 4.420 nan 0.000 0.227 37 P C -0.013 177.333 177.300 0.076 0.000 1.161 37 P CA 1.356 64.476 63.100 0.035 0.000 0.788 37 P CB 0.080 31.801 31.700 0.034 0.000 0.822 38 H N -1.364 117.690 119.070 -0.026 0.000 2.966 38 H HA 0.491 5.048 4.556 0.001 0.000 0.347 38 H C -1.295 174.045 175.328 0.018 0.000 1.048 38 H CA -0.230 55.806 56.048 -0.021 0.000 1.295 38 H CB 1.288 30.987 29.762 -0.104 0.000 1.744 38 H HN -0.332 nan 8.280 nan 0.000 0.513 39 T N 4.519 118.895 114.554 -0.298 0.000 2.893 39 T HA 0.393 4.744 4.350 0.002 0.000 0.291 39 T C -0.916 173.744 174.700 -0.068 0.000 1.028 39 T CA -0.850 61.184 62.100 -0.111 0.000 0.995 39 T CB 1.633 70.468 68.868 -0.055 0.000 1.051 39 T HN 0.624 nan 8.240 nan 0.000 0.470 40 E N 0.668 120.896 120.200 0.048 0.000 2.293 40 E HA 0.694 5.045 4.350 0.002 0.000 0.270 40 E C -1.108 175.615 176.600 0.205 0.000 0.879 40 E CA -1.069 55.399 56.400 0.113 0.000 0.756 40 E CB 2.346 32.075 29.700 0.048 0.000 1.208 40 E HN 0.665 nan 8.360 nan 0.000 0.428 41 A N 1.906 124.878 122.820 0.254 0.000 2.365 41 A HA 0.604 4.925 4.320 0.002 0.000 0.318 41 A C -0.706 176.940 177.584 0.103 0.000 1.091 41 A CA -0.646 51.512 52.037 0.202 0.000 0.763 41 A CB 1.227 20.415 19.000 0.312 0.000 1.248 41 A HN 0.348 nan 8.150 nan 0.000 0.442 42 V N 3.087 123.049 119.914 0.080 0.000 2.465 42 V HA 0.354 4.475 4.120 0.002 0.000 0.279 42 V C -0.329 175.795 176.094 0.050 0.000 1.045 42 V CA -0.372 61.962 62.300 0.056 0.000 0.938 42 V CB 0.880 32.731 31.823 0.048 0.000 0.986 42 V HN 0.731 nan 8.190 nan 0.000 0.467 43 L N 2.893 124.141 121.223 0.043 0.000 2.332 43 L HA 0.510 4.851 4.340 0.002 0.000 0.269 43 L C 0.702 177.591 176.870 0.031 0.000 1.016 43 L CA -0.059 54.804 54.840 0.037 0.000 0.809 43 L CB 0.895 42.977 42.059 0.039 0.000 1.280 43 L HN 0.857 nan 8.230 nan 0.000 0.447 44 D N -0.087 120.328 120.400 0.026 0.000 2.472 44 D HA 0.402 5.042 4.640 0.002 0.000 0.237 44 D C 1.140 177.453 176.300 0.021 0.000 1.141 44 D CA 0.534 54.547 54.000 0.021 0.000 0.875 44 D CB 0.291 nan 40.800 nan 0.000 1.192 44 D HN 1.152 nan 8.370 nan 0.000 0.450 45 G N -0.115 108.695 108.800 0.018 0.000 2.253 45 G HA2 0.150 4.111 3.960 0.002 0.000 0.251 45 G HA3 0.150 4.111 3.960 0.002 0.000 0.251 45 G C 1.676 176.586 174.900 0.015 0.000 0.998 45 G CA 1.321 46.430 45.100 0.015 0.000 0.621 45 G HN 2.486 nan 8.290 nan 0.000 0.524 46 G N -0.743 108.069 108.800 0.021 0.000 2.218 46 G HA2 -0.175 3.786 3.960 0.002 0.000 0.216 46 G HA3 -0.175 3.786 3.960 0.002 0.000 0.216 46 G C 0.490 175.404 174.900 0.023 0.000 0.994 46 G CA 0.290 45.403 45.100 0.022 0.000 0.637 46 G HN 1.292 nan 8.290 nan 0.000 0.505 47 I N 1.734 122.320 120.570 0.027 0.000 2.754 47 I HA 0.289 4.460 4.170 0.002 0.000 0.285 47 I C 1.085 177.228 176.117 0.043 0.000 1.166 47 I CA 0.123 61.443 61.300 0.032 0.000 1.417 47 I CB 0.457 38.502 38.000 0.075 0.000 1.382 47 I HN 0.093 nan 8.210 nan 0.000 0.588 48 R N 4.555 125.072 120.500 0.029 0.000 2.778 48 R HA 0.586 4.927 4.340 0.002 0.000 0.277 48 R C -1.203 175.093 176.300 -0.006 0.000 0.977 48 R CA -1.151 54.960 56.100 0.018 0.000 0.950 48 R CB 1.903 32.212 30.300 0.014 0.000 1.165 48 R HN 0.316 nan 8.270 nan 0.000 0.474 49 L N 1.510 122.684 121.223 -0.082 0.000 2.282 49 L HA 0.618 4.959 4.340 0.002 0.000 0.288 49 L C -0.886 175.689 176.870 -0.491 0.000 1.033 49 L CA -0.065 54.592 54.840 -0.306 0.000 0.807 49 L CB 1.410 43.205 42.059 -0.441 0.000 1.209 49 L HN 0.814 nan 8.230 nan 0.000 0.423 50 A N 5.135 127.618 122.820 -0.562 0.000 2.380 50 A HA 0.807 5.128 4.320 0.002 0.000 0.315 50 A C -1.601 175.611 177.584 -0.621 0.000 1.101 50 A CA -0.641 51.123 52.037 -0.454 0.000 0.771 50 A CB 1.046 19.906 19.000 -0.233 0.000 1.287 50 A HN 0.749 nan 8.150 nan 0.000 0.436 51 W N 1.025 122.165 121.300 -0.267 0.000 2.702 51 W HA 0.441 5.102 4.660 0.001 0.000 0.331 51 W C -1.337 175.066 176.519 -0.192 0.000 1.049 51 W CA -0.525 56.710 57.345 -0.183 0.000 1.230 51 W CB 2.079 31.451 29.460 -0.147 0.000 1.408 51 W HN 0.627 nan 8.180 nan 0.000 0.492 52 D N 1.731 122.184 120.400 0.088 0.000 2.649 52 D HA 0.174 4.815 4.640 0.002 0.000 0.249 52 D C 0.281 176.561 176.300 -0.034 0.000 1.112 52 D CA -0.168 53.859 54.000 0.046 0.000 0.850 52 D CB 2.793 43.619 40.800 0.044 0.000 1.399 52 D HN 0.162 nan 8.370 nan 0.000 0.503 53 T N -1.709 112.819 114.554 -0.043 0.000 2.856 53 T HA 0.094 4.444 4.350 0.002 0.000 0.306 53 T C 1.684 176.246 174.700 -0.231 0.000 1.062 53 T CA -0.664 61.374 62.100 -0.103 0.000 1.083 53 T CB 0.968 69.799 68.868 -0.063 0.000 0.984 53 T HN 0.076 nan 8.240 nan 0.000 0.542 54 V N 1.914 121.643 119.914 -0.308 0.000 2.324 54 V HA -0.182 3.939 4.120 0.002 0.000 0.250 54 V C 2.754 178.672 176.094 -0.293 0.000 1.060 54 V CA 2.293 64.304 62.300 -0.482 0.000 1.042 54 V CB -1.118 30.502 31.823 -0.338 0.000 0.650 54 V HN 0.898 nan 8.190 nan 0.000 0.450 55 E N -0.028 120.080 120.200 -0.154 0.000 2.058 55 E HA -0.185 4.166 4.350 0.002 0.000 0.194 55 E C 2.306 178.853 176.600 -0.088 0.000 0.997 55 E CA 1.963 58.311 56.400 -0.087 0.000 0.801 55 E CB -0.732 28.942 29.700 -0.042 0.000 0.746 55 E HN 0.584 nan 8.360 nan 0.000 0.450 56 T N 0.166 114.667 114.554 -0.088 0.000 2.652 56 T HA -0.143 4.208 4.350 0.002 0.000 0.267 56 T C 2.003 176.631 174.700 -0.120 0.000 1.039 56 T CA 1.476 63.553 62.100 -0.038 0.000 1.153 56 T CB -0.414 68.443 68.868 -0.018 0.000 0.863 56 T HN -0.031 nan 8.240 nan 0.000 0.428 57 V N 1.423 121.168 119.914 -0.281 0.000 2.343 57 V HA -0.159 3.962 4.120 0.002 0.000 0.247 57 V C 2.526 178.276 176.094 -0.572 0.000 1.051 57 V CA 1.632 63.610 62.300 -0.537 0.000 1.036 57 V CB -0.566 30.905 31.823 -0.586 0.000 0.654 57 V HN 0.383 nan 8.190 nan 0.000 0.451 58 R N 0.580 120.903 120.500 -0.296 0.000 2.280 58 R HA -0.080 4.261 4.340 0.002 0.000 0.207 58 R C 2.432 178.664 176.300 -0.114 0.000 1.043 58 R CA 1.230 57.244 56.100 -0.144 0.000 1.006 58 R CB -0.350 29.928 30.300 -0.036 0.000 0.885 58 R HN 0.721 nan 8.270 nan 0.000 0.467 59 S N 0.068 115.715 115.700 -0.088 0.000 2.447 59 S HA -0.157 4.314 4.470 0.002 0.000 0.233 59 S C 1.530 176.208 174.600 0.130 0.000 1.006 59 S CA 0.828 59.059 58.200 0.052 0.000 0.957 59 S CB -0.190 63.093 63.200 0.139 0.000 0.773 59 S HN 0.641 nan 8.310 nan 0.000 0.507 60 Y N -1.132 119.216 120.300 0.080 0.000 2.425 60 Y HA 0.564 5.116 4.550 0.003 0.000 0.261 60 Y C 0.187 176.073 175.900 -0.023 0.000 1.084 60 Y CA -0.467 57.645 58.100 0.019 0.000 1.248 60 Y CB 0.165 38.761 38.460 0.227 0.000 1.270 60 Y HN 0.219 nan 8.280 nan 0.000 0.524 61 D N 2.976 123.203 120.400 -0.288 0.000 2.607 61 D HA 0.296 4.937 4.640 0.002 0.000 0.318 61 D C -2.025 174.291 176.300 0.027 0.000 1.212 61 D CA -2.601 51.375 54.000 -0.040 0.000 0.861 61 D CB 1.068 41.907 40.800 0.066 0.000 1.064 61 D HN 0.045 nan 8.370 nan 0.000 0.500 62 P HA -0.117 nan 4.420 nan 0.000 0.222 62 P C 0.795 178.160 177.300 0.108 0.000 1.147 62 P CA 0.715 63.842 63.100 0.045 0.000 0.790 62 P CB 0.463 32.169 31.700 0.010 0.000 0.780 63 E N -1.231 119.049 120.200 0.134 0.000 2.333 63 E HA -0.158 4.193 4.350 0.002 0.000 0.198 63 E C 0.531 177.239 176.600 0.180 0.000 1.007 63 E CA 0.006 56.498 56.400 0.152 0.000 0.845 63 E CB -0.439 29.382 29.700 0.202 0.000 0.766 63 E HN 0.305 nan 8.360 nan 0.000 0.507 64 W N 2.753 124.090 121.300 0.062 0.000 2.443 64 W HA -0.085 4.575 4.660 -0.000 0.000 0.335 64 W C 0.004 176.523 176.519 0.001 0.000 1.382 64 W CA 0.686 58.048 57.345 0.029 0.000 1.305 64 W CB 0.438 29.887 29.460 -0.017 0.000 1.283 64 W HN -0.056 nan 8.180 nan 0.000 0.567 65 Q N 4.885 124.268 119.800 -0.696 0.000 2.397 65 Q HA 0.523 4.864 4.340 0.002 0.000 0.275 65 Q C 0.194 175.328 176.000 -1.443 0.000 1.090 65 Q CA -0.703 54.663 55.803 -0.727 0.000 0.809 65 Q CB 1.805 30.348 28.738 -0.325 0.000 1.362 65 Q HN 0.610 nan 8.270 nan 0.000 0.431 71 H N -1.243 117.854 119.070 0.044 0.000 2.732 71 H HA 0.577 5.134 4.556 0.003 0.000 0.351 71 H C 1.032 176.616 175.328 0.427 0.000 1.090 71 H CA -0.455 55.708 56.048 0.192 0.000 1.431 71 H CB 1.030 30.835 29.762 0.071 0.000 1.447 71 H HN 0.512 nan 8.280 nan 0.000 0.582 72 R N 2.460 123.191 120.500 0.385 0.000 2.362 72 R HA 0.198 4.539 4.340 0.002 0.000 0.227 72 R C -0.824 175.744 176.300 0.447 0.000 0.905 72 R CA -0.150 56.155 56.100 0.342 0.000 1.067 72 R CB 0.166 30.632 30.300 0.277 0.000 1.078 72 R HN 0.549 nan 8.270 nan 0.000 0.516 73 F N -1.129 118.996 119.950 0.291 0.000 2.686 73 F HA 0.851 5.378 4.527 0.001 0.000 0.311 73 F C -1.822 174.189 175.800 0.352 0.000 1.128 73 F CA -2.094 56.070 58.000 0.273 0.000 0.946 73 F CB 1.014 40.106 39.000 0.153 0.000 1.336 73 F HN -0.135 nan 8.300 nan 0.000 0.457 74 A N 1.832 124.575 122.820 -0.129 0.000 2.556 74 A HA 0.837 5.158 4.320 0.002 0.000 0.294 74 A C -1.740 175.803 177.584 -0.069 0.000 1.091 74 A CA -0.853 51.010 52.037 -0.291 0.000 0.704 74 A CB 1.466 20.391 19.000 -0.125 0.000 1.300 74 A HN 0.824 nan 8.150 nan 0.000 0.406 75 I N 1.177 121.694 120.570 -0.089 0.000 2.378 75 I HA 0.588 4.759 4.170 0.002 0.000 0.291 75 I C 0.408 176.449 176.117 -0.126 0.000 0.992 75 I CA -0.467 60.738 61.300 -0.158 0.000 1.154 75 I CB 1.953 39.909 38.000 -0.073 0.000 1.315 75 I HN 0.716 nan 8.210 nan 0.000 0.448 76 A N 6.673 129.343 122.820 -0.251 0.000 2.303 76 A HA 0.780 5.101 4.320 0.002 0.000 0.320 76 A C -1.120 176.418 177.584 -0.077 0.000 1.192 76 A CA -0.294 51.742 52.037 -0.002 0.000 0.821 76 A CB 0.393 19.423 19.000 0.051 0.000 1.188 76 A HN 0.530 nan 8.150 nan 0.000 0.492 77 F N 0.979 120.962 119.950 0.055 0.000 2.436 77 F HA 0.417 4.945 4.527 0.001 0.000 0.340 77 F C 0.664 176.222 175.800 -0.404 0.000 1.113 77 F CA -0.195 57.705 58.000 -0.165 0.000 1.022 77 F CB 1.819 40.683 39.000 -0.226 0.000 1.128 77 F HN 0.701 nan 8.300 nan 0.000 0.466 78 E N 3.188 123.071 120.200 -0.528 0.000 2.231 78 E HA 0.458 4.809 4.350 0.002 0.000 0.277 78 E C -1.536 174.658 176.600 -0.676 0.000 0.999 78 E CA -0.403 55.429 56.400 -0.946 0.000 0.827 78 E CB 0.895 30.145 29.700 -0.749 0.000 1.101 78 E HN 0.406 nan 8.360 nan 0.000 0.393 79 F N 3.479 123.172 119.950 -0.430 0.000 2.538 79 F HA 0.339 4.867 4.527 0.001 0.000 0.325 79 F C -1.295 174.395 175.800 -0.184 0.000 1.066 79 F CA -2.002 55.860 58.000 -0.229 0.000 0.946 79 F CB 1.557 40.446 39.000 -0.185 0.000 1.199 79 F HN 0.442 nan 8.300 nan 0.000 0.473 80 P HA -0.029 nan 4.420 nan 0.000 0.226 80 P C -0.882 176.428 177.300 0.016 0.000 1.153 80 P CA 1.153 64.260 63.100 0.010 0.000 0.777 80 P CB -0.028 31.679 31.700 0.012 0.000 0.794 81 D N -3.851 116.569 120.400 0.032 0.000 2.639 81 D HA 0.139 4.780 4.640 0.002 0.000 0.271 81 D C 0.792 177.078 176.300 -0.023 0.000 1.254 81 D CA -0.563 53.438 54.000 0.000 0.000 0.810 81 D CB 0.014 40.811 40.800 -0.005 0.000 1.351 81 D HN -0.263 nan 8.370 nan 0.000 0.427 82 T N -2.869 111.659 114.554 -0.043 0.000 2.857 82 T HA 0.002 4.353 4.350 0.002 0.000 0.266 82 T C 1.965 176.604 174.700 -0.102 0.000 1.048 82 T CA 0.994 63.048 62.100 -0.077 0.000 1.139 82 T CB -0.613 68.212 68.868 -0.071 0.000 0.874 82 T HN 0.554 nan 8.240 nan 0.000 0.455 83 A N 1.573 124.348 122.820 -0.075 0.000 2.019 83 A HA 0.010 4.331 4.320 0.002 0.000 0.219 83 A C 2.648 180.165 177.584 -0.112 0.000 1.164 83 A CA 1.717 53.707 52.037 -0.079 0.000 0.644 83 A CB -1.068 17.902 19.000 -0.050 0.000 0.805 83 A HN 0.518 nan 8.150 nan 0.000 0.449 84 S N -0.536 115.093 115.700 -0.118 0.000 2.419 84 S HA -0.108 4.363 4.470 0.002 0.000 0.233 84 S C 1.843 176.169 174.600 -0.455 0.000 1.016 84 S CA 1.285 59.384 58.200 -0.169 0.000 0.974 84 S CB -0.333 62.857 63.200 -0.017 0.000 0.786 84 S HN 0.391 nan 8.310 nan 0.000 0.492 85 V N 1.989 121.601 119.914 -0.502 0.000 2.307 85 V HA -0.196 3.925 4.120 0.002 0.000 0.245 85 V C 1.889 177.780 176.094 -0.338 0.000 1.045 85 V CA 1.980 63.901 62.300 -0.631 0.000 1.024 85 V CB -0.844 30.736 31.823 -0.405 0.000 0.651 85 V HN 0.377 nan 8.190 nan 0.000 0.449 86 D N -0.231 120.047 120.400 -0.203 0.000 2.149 86 D HA -0.204 4.437 4.640 0.002 0.000 0.198 86 D C 2.139 178.417 176.300 -0.037 0.000 0.990 86 D CA 1.444 55.389 54.000 -0.092 0.000 0.839 86 D CB -0.178 40.578 40.800 -0.074 0.000 0.948 86 D HN 0.327 nan 8.370 nan 0.000 0.460 87 K N 0.879 121.223 120.400 -0.093 0.000 2.007 87 K HA -0.120 4.201 4.320 0.002 0.000 0.206 87 K C 1.835 178.395 176.600 -0.066 0.000 1.047 87 K CA 1.235 57.484 56.287 -0.063 0.000 0.937 87 K CB -0.059 32.401 32.500 -0.067 0.000 0.718 87 K HN -0.153 nan 8.250 nan 0.000 0.438 88 K N -0.434 119.874 120.400 -0.154 0.000 2.057 88 K HA -0.159 4.162 4.320 0.002 0.000 0.207 88 K C 2.117 178.676 176.600 -0.068 0.000 1.049 88 K CA 1.587 57.797 56.287 -0.127 0.000 0.931 88 K CB -0.807 31.545 32.500 -0.246 0.000 0.714 88 K HN 0.310 nan 8.250 nan 0.000 0.440 89 Y N 0.309 120.507 120.300 -0.170 0.000 2.114 89 Y HA -0.256 4.294 4.550 0.001 0.000 0.282 89 Y C 1.949 177.831 175.900 -0.031 0.000 1.165 89 Y CA 2.303 60.353 58.100 -0.082 0.000 1.148 89 Y CB -0.559 37.857 38.460 -0.074 0.000 0.972 89 Y HN 0.146 nan 8.280 nan 0.000 0.504 90 A N -0.098 122.773 122.820 0.085 0.000 1.930 90 A HA -0.162 4.159 4.320 0.002 0.000 0.217 90 A C 2.059 179.620 177.584 -0.038 0.000 1.175 90 A CA 1.660 53.712 52.037 0.025 0.000 0.627 90 A CB -0.717 18.318 19.000 0.059 0.000 0.815 90 A HN 0.623 nan 8.150 nan 0.000 0.443 91 E N -0.115 120.068 120.200 -0.028 0.000 2.058 91 E HA -0.195 4.155 4.350 0.002 0.000 0.194 91 E C 1.936 178.530 176.600 -0.009 0.000 0.997 91 E CA 1.476 57.865 56.400 -0.018 0.000 0.801 91 E CB -0.307 29.387 29.700 -0.010 0.000 0.746 91 E HN 0.640 nan 8.360 nan 0.000 0.450 92 L N 0.183 121.389 121.223 -0.028 0.000 2.056 92 L HA -0.166 4.175 4.340 0.002 0.000 0.207 92 L C 2.413 179.300 176.870 0.029 0.000 1.078 92 L CA 0.673 55.549 54.840 0.060 0.000 0.749 92 L CB -0.316 41.720 42.059 -0.039 0.000 0.901 92 L HN 0.065 nan 8.230 nan 0.000 0.433 93 V N 0.507 120.325 119.914 -0.161 0.000 2.453 93 V HA -0.226 3.895 4.120 0.002 0.000 0.247 93 V C 1.740 177.777 176.094 -0.095 0.000 1.048 93 V CA 1.978 64.181 62.300 -0.161 0.000 1.049 93 V CB -0.712 30.936 31.823 -0.292 0.000 0.672 93 V HN 0.572 nan 8.190 nan 0.000 0.457 94 D N 1.411 121.768 120.400 -0.073 0.000 2.348 94 D HA 0.020 4.661 4.640 0.002 0.000 0.216 94 D C 1.772 178.024 176.300 -0.081 0.000 0.970 94 D CA 0.924 54.889 54.000 -0.059 0.000 0.889 94 D CB -0.212 40.566 40.800 -0.036 0.000 0.912 94 D HN 0.430 nan 8.370 nan 0.000 0.524 95 A N 0.343 123.109 122.820 -0.091 0.000 2.206 95 A HA 0.445 4.766 4.320 0.002 0.000 0.211 95 A C 2.058 179.436 177.584 -0.344 0.000 1.158 95 A CA 0.809 52.747 52.037 -0.165 0.000 0.761 95 A CB -0.446 18.502 19.000 -0.087 0.000 0.801 95 A HN 0.411 nan 8.150 nan 0.000 0.473 96 G N -3.025 105.607 108.800 -0.281 0.000 2.192 96 G HA2 -0.202 3.759 3.960 0.002 0.000 0.193 96 G HA3 -0.202 3.759 3.960 0.002 0.000 0.193 96 G C -0.011 174.707 174.900 -0.303 0.000 0.999 96 G CA 0.005 44.924 45.100 -0.302 0.000 0.659 96 G HN 0.343 nan 8.290 nan 0.000 0.503 97 Y N 0.991 121.254 120.300 -0.061 0.000 2.298 97 Y HA 0.538 5.089 4.550 0.001 0.000 0.329 97 Y C 0.962 176.825 175.900 -0.061 0.000 1.293 97 Y CA -0.681 57.386 58.100 -0.056 0.000 1.388 97 Y CB 0.582 39.001 38.460 -0.069 0.000 1.309 97 Y HN 0.177 nan 8.280 nan 0.000 0.544 98 E N 0.979 121.270 120.200 0.152 0.000 2.217 98 E HA 0.252 4.603 4.350 0.002 0.000 0.279 98 E C -0.188 176.466 176.600 0.090 0.000 1.068 98 E CA -0.399 56.061 56.400 0.100 0.000 0.882 98 E CB 0.270 30.037 29.700 0.112 0.000 1.039 98 E HN 0.855 nan 8.360 nan 0.000 0.418 99 G N 3.175 112.012 108.800 0.061 0.000 2.339 99 G HA2 0.042 4.002 3.960 0.002 0.000 0.287 99 G HA3 0.042 4.002 3.960 0.002 0.000 0.287 99 G C 0.048 175.129 174.900 0.302 0.000 1.163 99 G CA -0.237 44.940 45.100 0.127 0.000 0.872 99 G HN 0.770 nan 8.290 nan 0.000 0.464 100 H N 2.187 121.420 119.070 0.272 0.000 2.422 100 H HA 0.349 4.906 4.556 0.001 0.000 0.303 100 H C 0.352 175.812 175.328 0.221 0.000 1.033 100 H CA 0.626 56.800 56.048 0.209 0.000 1.335 100 H CB 0.316 30.187 29.762 0.181 0.000 1.458 100 H HN 0.305 nan 8.280 nan 0.000 0.556 101 L N 2.941 124.323 121.223 0.266 0.000 2.441 101 L HA 0.272 4.613 4.340 0.002 0.000 0.270 101 L C -0.692 176.257 176.870 0.131 0.000 0.973 101 L CA -1.059 53.864 54.840 0.138 0.000 0.842 101 L CB 2.120 44.274 42.059 0.159 0.000 1.239 101 L HN 0.263 nan 8.230 nan 0.000 0.406 102 K N 2.575 122.944 120.400 -0.051 0.000 2.336 102 K HA 0.354 4.675 4.320 0.002 0.000 0.262 102 K C -2.501 174.002 176.600 -0.163 0.000 0.992 102 K CA -1.384 54.643 56.287 -0.433 0.000 0.927 102 K CB 0.046 32.419 32.500 -0.213 0.000 0.956 102 K HN 0.092 nan 8.250 nan 0.000 0.495 103 P HA -0.051 nan 4.420 nan 0.000 0.264 103 P C -1.350 176.021 177.300 0.118 0.000 1.183 103 P CA 0.273 63.300 63.100 -0.121 0.000 0.763 103 P CB 0.053 31.624 31.700 -0.215 0.000 0.807 104 W N 1.690 122.921 121.300 -0.116 0.000 3.118 104 W HA 0.491 5.152 4.660 0.002 0.000 0.328 104 W C -1.560 174.877 176.519 -0.136 0.000 1.239 104 W CA -0.936 56.340 57.345 -0.114 0.000 1.176 104 W CB 0.583 29.980 29.460 -0.105 0.000 1.433 104 W HN 0.016 nan 8.180 nan 0.000 0.562 105 N N 2.228 120.871 118.700 -0.095 0.000 2.401 105 N HA 0.491 5.232 4.740 0.002 0.000 0.255 105 N C -0.153 175.170 175.510 -0.313 0.000 1.110 105 N CA 0.010 52.910 53.050 -0.250 0.000 0.949 105 N CB 1.343 39.757 38.487 -0.121 0.000 1.110 105 N HN 0.686 nan 8.380 nan 0.000 0.490 106 A N 1.632 123.981 122.820 -0.785 0.000 2.340 106 A HA 0.236 4.557 4.320 0.002 0.000 0.268 106 A C 1.327 178.448 177.584 -0.772 0.000 1.100 106 A CA -0.647 50.783 52.037 -1.011 0.000 0.803 106 A CB 0.463 18.072 19.000 -2.319 0.000 1.043 106 A HN 0.486 nan 8.150 nan 0.000 0.488 107 V N 0.376 119.989 119.914 -0.501 0.000 2.720 107 V HA -0.218 3.902 4.120 0.002 0.000 0.256 107 V C 1.622 177.649 176.094 -0.111 0.000 1.082 107 V CA 2.182 64.375 62.300 -0.178 0.000 1.101 107 V CB -1.214 30.621 31.823 0.021 0.000 0.693 107 V HN 1.064 nan 8.190 nan 0.000 0.479 108 W N -0.065 121.156 121.300 -0.131 0.000 3.388 108 W HA 0.584 5.245 4.660 0.002 0.000 0.324 108 W C 1.078 177.521 176.519 -0.128 0.000 1.250 108 W CA -0.076 57.181 57.345 -0.147 0.000 1.809 108 W CB -0.544 28.777 29.460 -0.232 0.000 1.083 108 W HN 0.130 nan 8.180 nan 0.000 0.685 109 G N 0.570 109.205 108.800 -0.275 0.000 2.135 109 G HA2 -0.201 3.760 3.960 0.002 0.000 0.183 109 G HA3 -0.201 3.760 3.960 0.002 0.000 0.183 109 G C -0.243 174.572 174.900 -0.140 0.000 1.004 109 G CA -0.364 44.652 45.100 -0.140 0.000 0.677 109 G HN 0.427 nan 8.290 nan 0.000 0.512 110 Q N -1.022 118.589 119.800 -0.314 0.000 2.359 110 Q HA 0.603 4.944 4.340 0.002 0.000 0.274 110 Q C -0.162 175.670 176.000 -0.279 0.000 1.074 110 Q CA -1.235 54.486 55.803 -0.138 0.000 0.810 110 Q CB 2.034 30.853 28.738 0.135 0.000 1.342 110 Q HN 0.178 nan 8.270 nan 0.000 0.427 111 R N 1.590 121.996 120.500 -0.157 0.000 2.449 111 R HA 0.208 4.549 4.340 0.002 0.000 0.296 111 R C -1.841 174.343 176.300 -0.193 0.000 1.047 111 R CA 0.655 56.622 56.100 -0.221 0.000 1.018 111 R CB 0.069 30.276 30.300 -0.154 0.000 0.962 111 R HN 0.599 nan 8.270 nan 0.000 0.428 112 Y N 2.184 122.113 120.300 -0.618 0.000 2.504 112 Y HA 0.655 5.206 4.550 0.001 0.000 0.344 112 Y C -0.990 174.538 175.900 -0.621 0.000 1.023 112 Y CA -0.333 57.361 58.100 -0.677 0.000 1.020 112 Y CB 2.308 40.051 38.460 -1.195 0.000 1.282 112 Y HN 0.808 nan 8.280 nan 0.000 0.454 113 A N 4.747 127.380 122.820 -0.310 0.000 2.606 113 A HA 0.853 5.174 4.320 0.002 0.000 0.293 113 A C -2.038 175.657 177.584 0.185 0.000 1.082 113 A CA -0.656 51.389 52.037 0.014 0.000 0.685 113 A CB 1.373 20.307 19.000 -0.110 0.000 1.284 113 A HN 0.606 nan 8.150 nan 0.000 0.408 114 I N 1.526 122.340 120.570 0.406 0.000 2.499 114 I HA 0.548 4.719 4.170 0.002 0.000 0.288 114 I C -0.336 176.040 176.117 0.431 0.000 1.048 114 I CA -1.020 60.522 61.300 0.404 0.000 1.062 114 I CB 2.015 40.333 38.000 0.529 0.000 1.238 114 I HN 0.654 nan 8.210 nan 0.000 0.426 115 V N 2.532 122.603 119.914 0.261 0.000 3.103 115 V HA 0.660 4.781 4.120 0.002 0.000 0.318 115 V C -0.643 175.501 176.094 0.083 0.000 1.114 115 V CA -0.859 61.543 62.300 0.170 0.000 1.020 115 V CB 2.160 34.007 31.823 0.040 0.000 1.085 115 V HN 0.638 nan 8.190 nan 0.000 0.446 116 K N 1.655 122.091 120.400 0.059 0.000 2.270 116 K HA 0.436 4.757 4.320 0.002 0.000 0.255 116 K C -1.028 175.572 176.600 0.000 0.000 0.936 116 K CA -0.619 55.674 56.287 0.009 0.000 0.809 116 K CB 1.875 34.386 32.500 0.018 0.000 1.131 116 K HN 1.043 nan 8.250 nan 0.000 0.427 117 D N 2.163 122.549 120.400 -0.022 0.000 2.414 117 D HA 0.076 4.717 4.640 0.002 0.000 0.251 117 D C -1.769 174.553 176.300 0.036 0.000 1.252 117 D CA -1.622 52.352 54.000 -0.044 0.000 0.999 117 D CB 0.114 40.901 40.800 -0.022 0.000 1.093 117 D HN 0.109 nan 8.370 nan 0.000 0.515 118 P HA -0.050 nan 4.420 nan 0.000 0.223 118 P C 0.168 177.519 177.300 0.086 0.000 1.144 118 P CA 1.056 64.224 63.100 0.113 0.000 0.783 118 P CB 0.162 31.936 31.700 0.122 0.000 0.771 119 D N -2.168 118.280 120.400 0.081 0.000 2.368 119 D HA 0.160 4.801 4.640 0.002 0.000 0.218 119 D C 1.317 177.670 176.300 0.088 0.000 1.112 119 D CA 0.485 54.536 54.000 0.085 0.000 0.834 119 D CB 0.308 41.168 40.800 0.100 0.000 0.953 119 D HN 0.110 nan 8.370 nan 0.000 0.505 120 G N 1.508 110.350 108.800 0.070 0.000 2.176 120 G HA2 -0.245 3.716 3.960 0.002 0.000 0.253 120 G HA3 -0.245 3.716 3.960 0.002 0.000 0.253 120 G C 0.319 175.238 174.900 0.032 0.000 0.979 120 G CA -0.426 44.704 45.100 0.051 0.000 0.641 120 G HN 0.200 nan 8.290 nan 0.000 0.530 121 N N 0.058 118.784 118.700 0.043 0.000 2.508 121 N HA 0.378 5.119 4.740 0.002 0.000 0.264 121 N C 0.314 175.729 175.510 -0.158 0.000 1.216 121 N CA -0.046 52.974 53.050 -0.050 0.000 0.943 121 N CB 1.660 40.173 38.487 0.044 0.000 1.113 121 N HN 0.091 nan 8.380 nan 0.000 0.447 122 V N 1.902 121.616 119.914 -0.333 0.000 2.461 122 V HA 0.214 4.334 4.120 0.002 0.000 0.275 122 V C 0.135 176.096 176.094 -0.222 0.000 1.047 122 V CA -0.484 61.620 62.300 -0.327 0.000 0.955 122 V CB 1.354 32.782 31.823 -0.658 0.000 0.988 122 V HN 0.298 nan 8.190 nan 0.000 0.471 123 V N 4.743 124.616 119.914 -0.068 0.000 2.444 123 V HA 0.441 4.562 4.120 0.002 0.000 0.294 123 V C -0.570 175.581 176.094 0.095 0.000 1.022 123 V CA -0.887 61.440 62.300 0.044 0.000 0.850 123 V CB 1.887 33.754 31.823 0.073 0.000 0.992 123 V HN 0.805 nan 8.190 nan 0.000 0.426 124 D N 5.027 125.497 120.400 0.117 0.000 2.177 124 D HA 0.575 5.216 4.640 0.002 0.000 0.247 124 D C -0.509 175.860 176.300 0.115 0.000 1.063 124 D CA -0.132 53.893 54.000 0.041 0.000 0.867 124 D CB 2.509 43.297 40.800 -0.021 0.000 1.168 124 D HN 0.309 nan 8.370 nan 0.000 0.445 125 L N 2.710 123.916 121.223 -0.029 0.000 2.333 125 L HA 0.574 4.915 4.340 0.002 0.000 0.280 125 L C -0.596 176.245 176.870 -0.047 0.000 1.004 125 L CA -1.011 53.906 54.840 0.128 0.000 0.820 125 L CB 0.662 42.736 42.059 0.025 0.000 1.247 125 L HN 0.345 nan 8.230 nan 0.000 0.416 126 F N 1.720 121.670 119.950 -0.000 0.000 2.668 126 F HA 0.955 5.483 4.527 0.002 0.000 0.309 126 F C -1.239 174.625 175.800 0.106 0.000 1.117 126 F CA -1.029 56.916 58.000 -0.090 0.000 0.951 126 F CB 1.729 40.655 39.000 -0.124 0.000 1.323 126 F HN 0.455 nan 8.300 nan 0.000 0.451 127 A N 2.003 124.874 122.820 0.084 0.000 2.520 127 A HA 0.846 5.167 4.320 0.002 0.000 0.298 127 A C -3.261 174.407 177.584 0.140 0.000 1.051 127 A CA -1.864 50.190 52.037 0.030 0.000 0.690 127 A CB 1.686 20.678 19.000 -0.013 0.000 1.281 127 A HN 0.546 nan 8.150 nan 0.000 0.402 128 P HA 0.257 nan 4.420 nan 0.000 0.271 128 P C -0.497 176.821 177.300 0.031 0.000 1.216 128 P CA -0.132 63.031 63.100 0.106 0.000 0.771 128 P CB 0.418 32.177 31.700 0.098 0.000 0.864 129 L N 5.808 127.031 121.223 0.000 0.000 2.456 129 L HA 0.197 4.538 4.340 0.002 0.000 0.272 129 L C -0.970 175.892 176.870 -0.013 0.000 1.189 129 L CA -1.051 53.772 54.840 -0.029 0.000 0.846 129 L CB -1.588 40.436 42.059 -0.059 0.000 1.111 129 L HN 0.422 nan 8.230 nan 0.000 0.475 130 P HA 0.000 nan 4.420 nan 0.000 0.216 130 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 130 P CB 0.000 31.692 31.700 -0.013 0.000 0.726