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 3gjt_1_C DATA FIRST_RESID 35 DATA SEQUENCE NSYKMDYPEM GLCIIINNKN FHKSTGMTSR SGTDVDAANL RETFRNLKYE DATA SEQUENCE VRNKNDLTRE EIVELMRDVS KEDHSKRSSF VCVLLSHGEE GIIFGTNGPV DATA SEQUENCE DLKKITNFFR GDRCRSLTGK PKLFIIQACR GTELDCGIET 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 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.455 175.510 -0.092 0.000 1.280 35 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 35 N CB 0.000 38.446 38.487 -0.068 0.000 1.341 36 S N 0.677 116.327 115.700 -0.082 0.000 2.564 36 S HA 0.560 5.031 4.470 0.003 0.000 0.274 36 S C -1.143 173.428 174.600 -0.048 0.000 1.124 36 S CA -0.749 57.395 58.200 -0.093 0.000 0.869 36 S CB 0.713 63.916 63.200 0.004 0.000 1.105 36 S HN 0.383 nan 8.310 nan 0.000 0.472 37 Y N 1.816 122.154 120.300 0.063 0.000 2.805 37 Y HA 0.133 4.684 4.550 0.003 0.000 0.337 37 Y C 1.207 177.166 175.900 0.098 0.000 1.252 37 Y CA 0.391 58.541 58.100 0.084 0.000 1.515 37 Y CB 0.517 39.031 38.460 0.089 0.000 1.305 37 Y HN 0.694 nan 8.280 nan 0.000 0.600 38 K N 3.664 124.256 120.400 0.320 0.000 2.349 38 K HA 0.115 4.436 4.320 0.003 0.000 0.289 38 K C -0.225 176.556 176.600 0.303 0.000 1.064 38 K CA -0.189 56.240 56.287 0.238 0.000 0.947 38 K CB 0.206 32.834 32.500 0.212 0.000 1.007 38 K HN 0.658 nan 8.250 nan 0.000 0.478 39 M N 3.722 123.445 119.600 0.205 0.000 2.596 39 M HA 0.030 4.511 4.480 0.003 0.000 0.364 39 M C -0.239 176.143 176.300 0.137 0.000 1.158 39 M CA -0.008 55.404 55.300 0.187 0.000 0.940 39 M CB 0.308 32.989 32.600 0.135 0.000 1.388 39 M HN 0.582 nan 8.290 nan 0.000 0.522 40 D N -0.807 119.655 120.400 0.103 0.000 2.525 40 D HA 0.047 4.688 4.640 0.003 0.000 0.229 40 D C 0.010 176.316 176.300 0.009 0.000 1.202 40 D CA -0.286 53.733 54.000 0.031 0.000 0.828 40 D CB -0.345 40.444 40.800 -0.019 0.000 1.008 40 D HN 0.078 nan 8.370 nan 0.000 0.493 41 Y N 0.881 121.183 120.300 0.004 0.000 2.335 41 Y HA 0.183 4.734 4.550 0.003 0.000 0.348 41 Y C -0.773 175.121 175.900 -0.009 0.000 1.280 41 Y CA -1.496 56.607 58.100 0.004 0.000 1.504 41 Y CB -0.052 38.415 38.460 0.011 0.000 1.366 41 Y HN -0.135 nan 8.280 nan 0.000 0.621 42 P HA -0.155 nan 4.420 nan 0.000 0.216 42 P C -0.818 176.515 177.300 0.055 0.000 1.153 42 P CA 1.721 64.870 63.100 0.083 0.000 0.858 42 P CB 0.271 32.018 31.700 0.078 0.000 0.789 43 E N -1.969 118.268 120.200 0.061 0.000 2.238 43 E HA 0.247 4.598 4.350 0.003 0.000 0.267 43 E C 0.743 177.308 176.600 -0.058 0.000 0.887 43 E CA -0.727 55.668 56.400 -0.008 0.000 0.769 43 E CB 1.163 30.857 29.700 -0.010 0.000 1.187 43 E HN -0.163 nan 8.360 nan 0.000 0.416 44 M N 0.951 120.439 119.600 -0.186 0.000 2.175 44 M HA 0.044 4.526 4.480 0.003 0.000 0.264 44 M C 0.895 176.963 176.300 -0.387 0.000 1.063 44 M CA 1.439 56.502 55.300 -0.395 0.000 1.119 44 M CB -0.907 31.206 32.600 -0.812 0.000 1.377 44 M HN 0.845 nan 8.290 nan 0.000 0.415 45 G N -0.507 108.153 108.800 -0.234 0.000 2.347 45 G HA2 0.056 4.018 3.960 0.003 0.000 0.341 45 G HA3 0.056 4.018 3.960 0.003 0.000 0.341 45 G C -1.266 173.736 174.900 0.169 0.000 1.287 45 G CA -1.017 44.100 45.100 0.029 0.000 0.984 45 G HN 0.207 nan 8.290 nan 0.000 0.526 46 L N -0.758 120.621 121.223 0.260 0.000 2.399 46 L HA 0.643 4.985 4.340 0.003 0.000 0.266 46 L C 0.345 177.185 176.870 -0.050 0.000 1.114 46 L CA -0.691 54.257 54.840 0.180 0.000 0.804 46 L CB 1.718 43.954 42.059 0.294 0.000 1.146 46 L HN 0.750 nan 8.230 nan 0.000 0.451 47 C N 4.582 123.787 119.300 -0.158 0.000 2.534 47 C HA 0.460 4.922 4.460 0.003 0.000 0.309 47 C C -0.212 174.568 174.990 -0.350 0.000 1.072 47 C CA -0.699 58.033 59.018 -0.477 0.000 1.441 47 C CB -0.591 26.816 27.740 -0.555 0.000 1.906 47 C HN 0.500 nan 8.230 nan 0.000 0.429 48 I N 6.618 126.949 120.570 -0.399 0.000 2.371 48 I HA 0.385 4.557 4.170 0.003 0.000 0.290 48 I C 0.218 176.202 176.117 -0.222 0.000 1.028 48 I CA -0.274 60.904 61.300 -0.203 0.000 1.345 48 I CB 0.962 38.919 38.000 -0.073 0.000 1.407 48 I HN 0.543 nan 8.210 nan 0.000 0.501 49 I N 7.309 127.801 120.570 -0.131 0.000 2.382 49 I HA 0.401 4.572 4.170 0.003 0.000 0.286 49 I C -0.152 175.942 176.117 -0.038 0.000 1.002 49 I CA -0.427 60.812 61.300 -0.101 0.000 1.135 49 I CB 1.751 39.702 38.000 -0.083 0.000 1.288 49 I HN 0.322 nan 8.210 nan 0.000 0.448 50 I N 5.600 126.162 120.570 -0.014 0.000 2.307 50 I HA 0.231 4.403 4.170 0.003 0.000 0.289 50 I C -0.227 175.905 176.117 0.024 0.000 1.021 50 I CA -0.324 60.984 61.300 0.015 0.000 1.224 50 I CB 1.057 39.082 38.000 0.042 0.000 1.376 50 I HN 0.513 nan 8.210 nan 0.000 0.470 51 N N 5.864 124.572 118.700 0.014 0.000 2.558 51 N HA 0.254 4.995 4.740 0.003 0.000 0.242 51 N C -1.074 174.437 175.510 0.001 0.000 0.979 51 N CA -0.447 52.616 53.050 0.022 0.000 0.931 51 N CB 0.547 39.043 38.487 0.015 0.000 1.122 51 N HN 0.353 nan 8.380 nan 0.000 0.508 52 N N 2.473 121.184 118.700 0.017 0.000 2.457 52 N HA 0.181 4.923 4.740 0.003 0.000 0.250 52 N C 0.456 175.947 175.510 -0.033 0.000 0.982 52 N CA -0.230 52.756 53.050 -0.107 0.000 0.941 52 N CB 1.865 40.252 38.487 -0.166 0.000 1.120 52 N HN 0.605 nan 8.380 nan 0.000 0.505 53 K N 1.703 122.048 120.400 -0.092 0.000 2.286 53 K HA 0.226 4.548 4.320 0.003 0.000 0.203 53 K C -0.421 176.229 176.600 0.084 0.000 1.078 53 K CA 0.317 56.640 56.287 0.060 0.000 0.957 53 K CB 0.420 32.939 32.500 0.031 0.000 1.018 53 K HN 0.359 nan 8.250 nan 0.000 0.484 54 N N 1.035 119.666 118.700 -0.114 0.000 2.425 54 N HA 0.209 4.951 4.740 0.003 0.000 0.268 54 N C -1.280 174.101 175.510 -0.215 0.000 0.991 54 N CA -0.151 52.876 53.050 -0.038 0.000 0.931 54 N CB 1.073 39.538 38.487 -0.037 0.000 1.130 54 N HN -0.049 nan 8.380 nan 0.000 0.493 55 F N 0.172 120.138 119.950 0.026 0.000 2.507 55 F HA 0.220 4.748 4.527 0.002 0.000 0.327 55 F C 1.152 176.997 175.800 0.075 0.000 1.068 55 F CA -0.883 57.155 58.000 0.063 0.000 0.965 55 F CB 0.739 39.765 39.000 0.043 0.000 1.192 55 F HN 0.349 nan 8.300 nan 0.000 0.476 56 H N 2.966 122.149 119.070 0.189 0.000 2.848 56 H HA 0.047 4.604 4.556 0.001 0.000 0.341 56 H C 0.868 176.263 175.328 0.112 0.000 1.060 56 H CA 0.132 56.250 56.048 0.117 0.000 1.444 56 H CB 1.178 30.999 29.762 0.099 0.000 1.446 56 H HN 0.745 nan 8.280 nan 0.000 0.583 57 K N 1.877 122.272 120.400 -0.009 0.000 2.362 57 K HA -0.180 4.142 4.320 0.003 0.000 0.202 57 K C 1.809 178.558 176.600 0.249 0.000 1.045 57 K CA 1.468 57.802 56.287 0.078 0.000 0.936 57 K CB -0.062 32.406 32.500 -0.054 0.000 0.747 57 K HN 0.487 nan 8.250 nan 0.000 0.467 58 S N 1.347 117.414 115.700 0.612 0.000 2.402 58 S HA -0.174 4.297 4.470 0.003 0.000 0.229 58 S C 2.212 176.910 174.600 0.163 0.000 1.021 58 S CA 1.440 59.807 58.200 0.278 0.000 0.974 58 S CB -0.912 62.302 63.200 0.023 0.000 0.800 58 S HN 0.570 nan 8.310 nan 0.000 0.484 59 T N -2.110 112.559 114.554 0.192 0.000 3.023 59 T HA 0.329 4.681 4.350 0.003 0.000 0.266 59 T C 1.745 176.445 174.700 -0.000 0.000 1.093 59 T CA 0.914 63.088 62.100 0.124 0.000 1.129 59 T CB -1.007 67.963 68.868 0.169 0.000 0.899 59 T HN 1.336 nan 8.240 nan 0.000 0.491 60 G N 1.627 110.434 108.800 0.011 0.000 2.179 60 G HA2 -0.207 3.755 3.960 0.003 0.000 0.257 60 G HA3 -0.207 3.755 3.960 0.003 0.000 0.257 60 G C -0.007 174.793 174.900 -0.168 0.000 1.010 60 G CA 0.313 45.380 45.100 -0.055 0.000 0.736 60 G HN 0.498 nan 8.290 nan 0.000 0.513 61 M N 1.740 121.204 119.600 -0.227 0.000 2.209 61 M HA 0.368 4.850 4.480 0.003 0.000 0.355 61 M C 1.078 177.228 176.300 -0.250 0.000 1.171 61 M CA -0.439 54.600 55.300 -0.435 0.000 1.069 61 M CB 0.821 32.906 32.600 -0.857 0.000 1.622 61 M HN 0.453 nan 8.290 nan 0.000 0.459 62 T N -0.011 114.400 114.554 -0.237 0.000 2.913 62 T HA 0.243 4.594 4.350 0.003 0.000 0.297 62 T C 0.589 175.260 174.700 -0.048 0.000 1.029 62 T CA -0.645 61.389 62.100 -0.109 0.000 1.104 62 T CB 0.747 69.555 68.868 -0.101 0.000 0.964 62 T HN 0.636 nan 8.240 nan 0.000 0.532 63 S N 1.410 117.134 115.700 0.041 0.000 2.573 63 S HA 0.016 4.487 4.470 0.003 0.000 0.297 63 S C 0.615 175.264 174.600 0.081 0.000 1.280 63 S CA -0.387 57.881 58.200 0.112 0.000 1.061 63 S CB -0.175 63.068 63.200 0.072 0.000 0.812 63 S HN 0.665 nan 8.310 nan 0.000 0.500 64 R N 3.697 124.286 120.500 0.148 0.000 3.701 64 R HA 0.150 4.491 4.340 0.003 0.000 0.210 64 R C 0.010 176.355 176.300 0.075 0.000 1.598 64 R CA -0.201 55.962 56.100 0.106 0.000 1.427 64 R CB 0.029 30.436 30.300 0.178 0.000 1.339 64 R HN 0.466 nan 8.270 nan 0.000 0.720 65 S N 0.568 116.295 115.700 0.045 0.000 2.546 65 S HA 0.181 4.652 4.470 0.003 0.000 0.290 65 S C 1.458 176.076 174.600 0.030 0.000 1.290 65 S CA 0.726 58.946 58.200 0.032 0.000 1.069 65 S CB 1.121 64.332 63.200 0.019 0.000 0.846 65 S HN 0.896 nan 8.310 nan 0.000 0.495 66 G N 2.262 111.078 108.800 0.028 0.000 2.213 66 G HA2 -0.305 3.656 3.960 0.003 0.000 0.236 66 G HA3 -0.305 3.656 3.960 0.003 0.000 0.236 66 G C 0.966 175.885 174.900 0.031 0.000 0.991 66 G CA 0.503 45.618 45.100 0.025 0.000 0.629 66 G HN 0.717 nan 8.290 nan 0.000 0.517 67 T N 0.270 114.849 114.554 0.042 0.000 2.915 67 T HA -0.016 4.335 4.350 0.003 0.000 0.269 67 T C 1.940 176.662 174.700 0.037 0.000 1.071 67 T CA 2.085 64.214 62.100 0.048 0.000 1.132 67 T CB -0.338 68.573 68.868 0.071 0.000 0.878 67 T HN 0.342 nan 8.240 nan 0.000 0.479 68 D N 0.536 120.954 120.400 0.030 0.000 2.218 68 D HA -0.040 4.601 4.640 0.003 0.000 0.204 68 D C 2.134 178.446 176.300 0.020 0.000 0.976 68 D CA 0.659 54.672 54.000 0.022 0.000 0.853 68 D CB -0.213 40.597 40.800 0.017 0.000 0.939 68 D HN 0.322 nan 8.370 nan 0.000 0.481 69 V N 1.350 121.276 119.914 0.020 0.000 2.427 69 V HA -0.179 3.942 4.120 0.003 0.000 0.248 69 V C 1.946 178.052 176.094 0.019 0.000 1.051 69 V CA 1.476 63.786 62.300 0.017 0.000 1.048 69 V CB -0.252 31.580 31.823 0.015 0.000 0.666 69 V HN 0.058 nan 8.190 nan 0.000 0.456 70 D N 0.598 121.013 120.400 0.024 0.000 2.084 70 D HA -0.108 4.533 4.640 0.003 0.000 0.196 70 D C 2.290 178.609 176.300 0.031 0.000 0.985 70 D CA 1.700 55.716 54.000 0.028 0.000 0.826 70 D CB -0.372 40.448 40.800 0.034 0.000 0.978 70 D HN 0.394 nan 8.370 nan 0.000 0.456 71 A N 1.135 123.973 122.820 0.029 0.000 1.917 71 A HA -0.158 4.163 4.320 0.003 0.000 0.219 71 A C 2.293 179.894 177.584 0.029 0.000 1.182 71 A CA 2.614 54.667 52.037 0.027 0.000 0.633 71 A CB -0.689 18.323 19.000 0.020 0.000 0.819 71 A HN 0.265 nan 8.150 nan 0.000 0.448 72 A N -0.311 122.523 122.820 0.024 0.000 1.929 72 A HA -0.136 4.186 4.320 0.003 0.000 0.216 72 A C 2.022 179.621 177.584 0.025 0.000 1.176 72 A CA 1.749 53.800 52.037 0.023 0.000 0.628 72 A CB -0.580 18.430 19.000 0.016 0.000 0.816 72 A HN 0.558 nan 8.150 nan 0.000 0.444 73 N N 0.484 119.197 118.700 0.022 0.000 2.084 73 N HA -0.105 4.636 4.740 0.003 0.000 0.190 73 N C 1.621 177.146 175.510 0.024 0.000 1.030 73 N CA 1.675 54.732 53.050 0.013 0.000 0.849 73 N CB -0.483 38.009 38.487 0.008 0.000 1.012 73 N HN 0.464 nan 8.380 nan 0.000 0.423 74 L N 0.600 121.858 121.223 0.058 0.000 2.012 74 L HA -0.145 4.197 4.340 0.003 0.000 0.210 74 L C 2.753 179.735 176.870 0.186 0.000 1.073 74 L CA 1.322 56.248 54.840 0.143 0.000 0.748 74 L CB -0.464 41.685 42.059 0.151 0.000 0.891 74 L HN 0.238 nan 8.230 nan 0.000 0.431 75 R N 0.226 120.791 120.500 0.108 0.000 2.096 75 R HA -0.270 4.072 4.340 0.003 0.000 0.240 75 R C 2.262 178.617 176.300 0.091 0.000 1.139 75 R CA 2.177 58.334 56.100 0.094 0.000 0.952 75 R CB -0.160 30.170 30.300 0.050 0.000 0.854 75 R HN 0.239 nan 8.270 nan 0.000 0.436 76 E N -0.291 119.940 120.200 0.051 0.000 2.106 76 E HA -0.104 4.247 4.350 0.003 0.000 0.192 76 E C 1.663 178.266 176.600 0.004 0.000 0.984 76 E CA 2.116 58.532 56.400 0.027 0.000 0.806 76 E CB -0.230 29.476 29.700 0.009 0.000 0.750 76 E HN 0.333 nan 8.360 nan 0.000 0.458 77 T N -0.149 114.383 114.554 -0.036 0.000 2.708 77 T HA -0.104 4.248 4.350 0.003 0.000 0.266 77 T C 1.328 175.890 174.700 -0.231 0.000 1.037 77 T CA 1.440 63.439 62.100 -0.168 0.000 1.146 77 T CB -0.446 68.246 68.868 -0.294 0.000 0.865 77 T HN 0.152 nan 8.240 nan 0.000 0.435 78 F N 1.069 121.002 119.950 -0.028 0.000 2.407 78 F HA 0.188 4.716 4.527 0.002 0.000 0.299 78 F C 2.448 178.303 175.800 0.093 0.000 1.097 78 F CA 0.284 58.278 58.000 -0.010 0.000 1.422 78 F CB -0.260 38.662 39.000 -0.130 0.000 1.067 78 F HN -0.022 nan 8.300 nan 0.000 0.539 79 R N 0.578 121.190 120.500 0.185 0.000 2.075 79 R HA -0.129 4.212 4.340 0.003 0.000 0.232 79 R C 1.839 178.198 176.300 0.098 0.000 1.126 79 R CA 1.500 57.681 56.100 0.135 0.000 0.963 79 R CB -0.266 30.083 30.300 0.082 0.000 0.858 79 R HN 0.161 nan 8.270 nan 0.000 0.435 80 N N 0.689 119.422 118.700 0.055 0.000 2.453 80 N HA -0.107 4.635 4.740 0.003 0.000 0.183 80 N C 1.243 176.779 175.510 0.045 0.000 1.041 80 N CA 0.817 53.883 53.050 0.028 0.000 0.900 80 N CB 0.112 38.594 38.487 -0.009 0.000 0.961 80 N HN 0.328 nan 8.380 nan 0.000 0.443 81 L N 0.713 121.995 121.223 0.098 0.000 2.611 81 L HA 0.133 4.475 4.340 0.003 0.000 0.229 81 L C 0.071 177.050 176.870 0.182 0.000 1.137 81 L CA -0.000 54.939 54.840 0.165 0.000 0.901 81 L CB 0.085 42.298 42.059 0.256 0.000 1.098 81 L HN -0.095 nan 8.230 nan 0.000 0.456 82 K N -1.575 118.901 120.400 0.127 0.000 3.192 82 K HA -0.210 4.112 4.320 0.003 0.000 0.278 82 K C -0.818 175.768 176.600 -0.024 0.000 1.164 82 K CA 0.841 57.148 56.287 0.034 0.000 0.816 82 K CB -2.657 29.823 32.500 -0.034 0.000 1.256 82 K HN 0.214 nan 8.250 nan 0.000 0.497 83 Y N 0.972 121.320 120.300 0.080 0.000 2.335 83 Y HA 0.259 4.810 4.550 0.003 0.000 0.323 83 Y C 1.194 177.114 175.900 0.033 0.000 1.224 83 Y CA -0.673 57.462 58.100 0.057 0.000 1.241 83 Y CB 0.999 39.502 38.460 0.072 0.000 1.235 83 Y HN 0.055 nan 8.280 nan 0.000 0.492 84 E N 2.463 122.756 120.200 0.155 0.000 1.941 84 E HA 0.299 4.651 4.350 0.003 0.000 0.275 84 E C -1.373 175.275 176.600 0.079 0.000 1.113 84 E CA -0.328 56.125 56.400 0.089 0.000 0.878 84 E CB 0.297 30.032 29.700 0.058 0.000 1.070 84 E HN 0.405 nan 8.360 nan 0.000 0.399 85 V N 5.575 125.529 119.914 0.067 0.000 2.530 85 V HA 0.282 4.403 4.120 0.003 0.000 0.282 85 V C 0.345 176.442 176.094 0.005 0.000 1.048 85 V CA -0.157 62.154 62.300 0.019 0.000 0.997 85 V CB 1.045 32.892 31.823 0.041 0.000 0.987 85 V HN 0.629 nan 8.190 nan 0.000 0.477 86 R N 3.676 124.164 120.500 -0.020 0.000 2.435 86 R HA 0.410 4.752 4.340 0.003 0.000 0.308 86 R C -0.909 175.378 176.300 -0.021 0.000 0.975 86 R CA -0.540 55.555 56.100 -0.008 0.000 0.867 86 R CB 1.456 31.760 30.300 0.008 0.000 1.171 86 R HN 0.695 nan 8.270 nan 0.000 0.470 87 N N 1.668 120.362 118.700 -0.010 0.000 2.473 87 N HA 0.286 5.027 4.740 0.003 0.000 0.291 87 N C -0.979 174.528 175.510 -0.005 0.000 1.083 87 N CA -0.383 52.660 53.050 -0.011 0.000 0.951 87 N CB 0.919 39.404 38.487 -0.004 0.000 1.164 87 N HN 0.098 nan 8.380 nan 0.000 0.480 88 K N 1.620 122.017 120.400 -0.005 0.000 2.468 88 K HA 0.441 4.762 4.320 0.003 0.000 0.252 88 K C -1.318 175.278 176.600 -0.007 0.000 0.932 88 K CA -0.775 55.510 56.287 -0.002 0.000 0.794 88 K CB 1.713 34.216 32.500 0.005 0.000 1.241 88 K HN 0.587 nan 8.250 nan 0.000 0.428 89 N N 0.957 119.650 118.700 -0.013 0.000 2.335 89 N HA 0.256 4.997 4.740 0.003 0.000 0.304 89 N C -1.552 173.931 175.510 -0.044 0.000 1.135 89 N CA -0.723 52.312 53.050 -0.025 0.000 0.817 89 N CB 0.882 39.356 38.487 -0.021 0.000 1.294 89 N HN 0.387 nan 8.380 nan 0.000 0.497 90 D N 0.917 121.269 120.400 -0.080 0.000 3.163 90 D HA -0.181 4.460 4.640 0.003 0.000 0.207 90 D C -0.930 175.319 176.300 -0.084 0.000 1.209 90 D CA 0.977 54.899 54.000 -0.131 0.000 0.905 90 D CB -0.572 40.154 40.800 -0.123 0.000 0.832 90 D HN 0.361 nan 8.370 nan 0.000 0.387 91 L N 0.771 121.953 121.223 -0.068 0.000 2.325 91 L HA 0.422 4.764 4.340 0.003 0.000 0.278 91 L C 1.465 178.326 176.870 -0.015 0.000 1.023 91 L CA -0.920 53.905 54.840 -0.025 0.000 0.811 91 L CB 1.724 43.784 42.059 0.001 0.000 1.249 91 L HN 0.173 nan 8.230 nan 0.000 0.431 92 T N -1.887 112.670 114.554 0.004 0.000 2.788 92 T HA 0.174 4.526 4.350 0.003 0.000 0.287 92 T C 1.212 175.936 174.700 0.039 0.000 1.007 92 T CA -0.594 61.520 62.100 0.024 0.000 1.005 92 T CB 0.856 69.739 68.868 0.024 0.000 1.012 92 T HN 0.786 nan 8.240 nan 0.000 0.530 93 R N 0.664 121.194 120.500 0.050 0.000 2.120 93 R HA -0.121 4.221 4.340 0.003 0.000 0.234 93 R C 1.616 177.942 176.300 0.042 0.000 1.123 93 R CA 1.538 57.667 56.100 0.048 0.000 0.975 93 R CB -0.588 29.731 30.300 0.032 0.000 0.866 93 R HN 0.661 nan 8.270 nan 0.000 0.446 94 E N 1.434 121.654 120.200 0.033 0.000 2.072 94 E HA -0.141 4.211 4.350 0.003 0.000 0.191 94 E C 1.877 178.493 176.600 0.027 0.000 0.985 94 E CA 1.688 58.106 56.400 0.030 0.000 0.801 94 E CB -0.076 29.636 29.700 0.020 0.000 0.750 94 E HN 0.536 nan 8.360 nan 0.000 0.452 95 E N 0.234 120.447 120.200 0.023 0.000 2.110 95 E HA -0.155 4.196 4.350 0.003 0.000 0.193 95 E C 2.085 178.699 176.600 0.024 0.000 0.988 95 E CA 0.811 57.221 56.400 0.016 0.000 0.804 95 E CB -0.161 29.547 29.700 0.012 0.000 0.745 95 E HN 0.283 nan 8.360 nan 0.000 0.458 96 I N 0.641 121.237 120.570 0.042 0.000 2.179 96 I HA -0.269 3.902 4.170 0.003 0.000 0.242 96 I C 2.358 178.519 176.117 0.073 0.000 1.088 96 I CA 0.826 62.166 61.300 0.066 0.000 1.357 96 I CB -0.292 37.758 38.000 0.083 0.000 1.051 96 I HN -0.002 nan 8.210 nan 0.000 0.409 97 V N 1.780 121.740 119.914 0.076 0.000 2.233 97 V HA -0.308 3.814 4.120 0.003 0.000 0.247 97 V C 2.483 178.545 176.094 -0.054 0.000 1.050 97 V CA 2.506 64.863 62.300 0.095 0.000 1.010 97 V CB -1.029 30.872 31.823 0.130 0.000 0.637 97 V HN 0.597 nan 8.190 nan 0.000 0.444 98 E N 0.397 120.567 120.200 -0.050 0.000 2.153 98 E HA -0.259 4.093 4.350 0.003 0.000 0.194 98 E C 2.139 178.662 176.600 -0.129 0.000 0.988 98 E CA 1.470 57.805 56.400 -0.109 0.000 0.811 98 E CB -0.483 29.185 29.700 -0.053 0.000 0.746 98 E HN 0.458 nan 8.360 nan 0.000 0.466 99 L N 0.739 121.926 121.223 -0.060 0.000 1.994 99 L HA -0.147 4.194 4.340 0.003 0.000 0.208 99 L C 2.279 179.134 176.870 -0.025 0.000 1.071 99 L CA 1.899 56.727 54.840 -0.020 0.000 0.745 99 L CB -0.408 41.671 42.059 0.033 0.000 0.892 99 L HN 0.151 nan 8.230 nan 0.000 0.431 100 M N -0.828 118.763 119.600 -0.014 0.000 2.175 100 M HA -0.152 4.330 4.480 0.003 0.000 0.264 100 M C 2.385 178.430 176.300 -0.425 0.000 1.063 100 M CA 1.360 56.694 55.300 0.057 0.000 1.119 100 M CB -1.415 31.361 32.600 0.293 0.000 1.377 100 M HN 0.340 nan 8.290 nan 0.000 0.415 101 R N 0.742 120.739 120.500 -0.839 0.000 2.082 101 R HA -0.184 4.157 4.340 0.003 0.000 0.234 101 R C 1.567 177.561 176.300 -0.510 0.000 1.136 101 R CA 2.011 57.435 56.100 -1.126 0.000 0.935 101 R CB -0.180 29.595 30.300 -0.874 0.000 0.842 101 R HN 0.317 nan 8.270 nan 0.000 0.430 102 D N -0.098 120.127 120.400 -0.293 0.000 2.144 102 D HA -0.117 4.525 4.640 0.003 0.000 0.199 102 D C 1.970 178.203 176.300 -0.112 0.000 0.984 102 D CA 1.012 54.914 54.000 -0.162 0.000 0.834 102 D CB -0.128 40.614 40.800 -0.097 0.000 0.955 102 D HN 0.129 nan 8.370 nan 0.000 0.465 103 V N 1.542 121.418 119.914 -0.063 0.000 2.427 103 V HA -0.204 3.917 4.120 0.003 0.000 0.248 103 V C 2.581 178.697 176.094 0.036 0.000 1.051 103 V CA 1.906 64.244 62.300 0.063 0.000 1.048 103 V CB -0.576 31.393 31.823 0.244 0.000 0.666 103 V HN 0.267 nan 8.190 nan 0.000 0.456 104 S N -0.799 114.746 115.700 -0.259 0.000 2.453 104 S HA -0.081 4.391 4.470 0.003 0.000 0.231 104 S C 1.780 176.264 174.600 -0.194 0.000 1.005 104 S CA 0.549 58.465 58.200 -0.473 0.000 0.949 104 S CB -0.228 62.343 63.200 -1.047 0.000 0.774 104 S HN 0.441 nan 8.310 nan 0.000 0.510 105 K N 1.299 121.608 120.400 -0.152 0.000 2.418 105 K HA 0.266 4.588 4.320 0.003 0.000 0.195 105 K C 0.655 177.224 176.600 -0.051 0.000 1.035 105 K CA 0.222 56.453 56.287 -0.093 0.000 1.003 105 K CB -0.079 32.360 32.500 -0.102 0.000 0.793 105 K HN 0.635 nan 8.250 nan 0.000 0.494 106 E N 1.031 121.207 120.200 -0.040 0.000 2.416 106 E HA -0.035 4.316 4.350 0.003 0.000 0.254 106 E C -0.357 176.176 176.600 -0.112 0.000 1.241 106 E CA -0.076 56.256 56.400 -0.113 0.000 0.969 106 E CB 0.448 30.013 29.700 -0.226 0.000 0.999 106 E HN -0.085 nan 8.360 nan 0.000 0.481 107 D N 0.301 120.593 120.400 -0.181 0.000 2.412 107 D HA 0.071 4.712 4.640 0.003 0.000 0.224 107 D C -0.214 175.966 176.300 -0.200 0.000 1.093 107 D CA -0.107 53.830 54.000 -0.105 0.000 0.850 107 D CB 0.313 41.076 40.800 -0.061 0.000 1.046 107 D HN 0.440 nan 8.370 nan 0.000 0.507 108 H N 2.108 121.160 119.070 -0.029 0.000 2.529 108 H HA 0.085 4.642 4.556 0.002 0.000 0.277 108 H C 1.443 176.731 175.328 -0.068 0.000 1.004 108 H CA -0.075 55.950 56.048 -0.038 0.000 1.167 108 H CB 0.601 30.339 29.762 -0.041 0.000 1.445 108 H HN 0.315 nan 8.280 nan 0.000 0.554 109 S N 1.077 116.805 115.700 0.047 0.000 2.400 109 S HA -0.176 4.295 4.470 0.003 0.000 0.234 109 S C 1.775 176.403 174.600 0.047 0.000 1.049 109 S CA 1.420 59.644 58.200 0.039 0.000 1.039 109 S CB -0.026 63.207 63.200 0.054 0.000 0.856 109 S HN 0.496 nan 8.310 nan 0.000 0.465 110 K N 0.221 120.647 120.400 0.042 0.000 2.387 110 K HA 0.181 4.502 4.320 0.003 0.000 0.198 110 K C 0.048 176.674 176.600 0.043 0.000 1.022 110 K CA 0.022 56.371 56.287 0.103 0.000 1.128 110 K CB 0.394 32.940 32.500 0.077 0.000 0.853 110 K HN 0.212 nan 8.250 nan 0.000 0.523 111 R N -0.008 120.444 120.500 -0.079 0.000 2.460 111 R HA 0.217 4.559 4.340 0.003 0.000 0.303 111 R C 0.660 176.755 176.300 -0.342 0.000 0.968 111 R CA -0.273 55.769 56.100 -0.096 0.000 0.889 111 R CB 1.539 31.864 30.300 0.042 0.000 1.123 111 R HN -0.091 nan 8.270 nan 0.000 0.455 112 S N 0.419 115.981 115.700 -0.230 0.000 2.428 112 S HA -0.071 4.401 4.470 0.003 0.000 0.230 112 S C 0.669 175.175 174.600 -0.156 0.000 1.014 112 S CA 1.086 59.146 58.200 -0.233 0.000 0.957 112 S CB 0.056 63.297 63.200 0.068 0.000 0.784 112 S HN 0.805 nan 8.310 nan 0.000 0.499 113 S N -0.607 115.057 115.700 -0.060 0.000 2.757 113 S HA 0.718 5.189 4.470 0.003 0.000 0.285 113 S C -1.663 173.023 174.600 0.143 0.000 1.196 113 S CA -0.936 57.270 58.200 0.009 0.000 0.856 113 S CB 1.280 64.502 63.200 0.038 0.000 1.212 113 S HN 0.130 nan 8.310 nan 0.000 0.516 114 F N 0.549 120.435 119.950 -0.108 0.000 2.574 114 F HA 0.764 5.292 4.527 0.002 0.000 0.313 114 F C -1.752 173.827 175.800 -0.369 0.000 1.130 114 F CA -0.557 57.323 58.000 -0.200 0.000 0.936 114 F CB 1.911 40.713 39.000 -0.331 0.000 1.219 114 F HN 0.615 nan 8.300 nan 0.000 0.445 115 V N 4.796 123.914 119.914 -1.326 0.000 2.709 115 V HA 0.546 4.668 4.120 0.003 0.000 0.308 115 V C -1.146 174.014 176.094 -1.558 0.000 1.062 115 V CA -0.926 60.590 62.300 -1.306 0.000 0.901 115 V CB 1.691 32.821 31.823 -1.155 0.000 1.003 115 V HN 1.000 nan 8.190 nan 0.000 0.425 116 C N 5.437 123.976 119.300 -1.269 0.000 2.481 116 C HA 0.835 5.297 4.460 0.003 0.000 0.324 116 C C -0.771 173.934 174.990 -0.474 0.000 1.170 116 C CA -0.166 58.351 59.018 -0.835 0.000 1.361 116 C CB 0.689 28.000 27.740 -0.715 0.000 1.977 116 C HN 0.739 nan 8.230 nan 0.000 0.459 117 V N 7.190 126.910 119.914 -0.323 0.000 2.495 117 V HA 0.540 4.662 4.120 0.003 0.000 0.298 117 V C -0.325 175.736 176.094 -0.055 0.000 1.031 117 V CA -0.414 61.785 62.300 -0.169 0.000 0.871 117 V CB 1.550 33.268 31.823 -0.174 0.000 0.988 117 V HN 0.779 nan 8.190 nan 0.000 0.432 118 L N 6.042 127.273 121.223 0.013 0.000 2.325 118 L HA 0.612 4.954 4.340 0.003 0.000 0.281 118 L C -0.859 176.054 176.870 0.071 0.000 1.004 118 L CA -0.385 54.491 54.840 0.059 0.000 0.823 118 L CB 1.564 43.681 42.059 0.096 0.000 1.236 118 L HN 0.448 nan 8.230 nan 0.000 0.415 119 L N 3.325 124.597 121.223 0.083 0.000 2.318 119 L HA 0.717 5.059 4.340 0.003 0.000 0.277 119 L C -0.051 176.918 176.870 0.165 0.000 1.008 119 L CA -0.007 54.894 54.840 0.101 0.000 0.846 119 L CB 1.515 43.619 42.059 0.076 0.000 1.220 119 L HN 0.712 nan 8.230 nan 0.000 0.423 120 S N 0.464 116.287 115.700 0.205 0.000 2.654 120 S HA 0.325 4.797 4.470 0.003 0.000 0.267 120 S C -1.540 173.217 174.600 0.263 0.000 1.151 120 S CA -0.628 57.782 58.200 0.350 0.000 0.873 120 S CB 0.864 64.313 63.200 0.415 0.000 1.181 120 S HN 0.716 nan 8.310 nan 0.000 0.489 121 H N -0.238 118.897 119.070 0.107 0.000 2.508 121 H HA 0.764 5.322 4.556 0.003 0.000 0.358 121 H C 0.260 175.701 175.328 0.188 0.000 1.212 121 H CA 1.256 57.218 56.048 -0.144 0.000 1.356 121 H CB 1.005 30.336 29.762 -0.719 0.000 1.525 121 H HN 0.998 nan 8.280 nan 0.000 0.578 122 G N 1.194 109.612 108.800 -0.637 0.000 2.495 122 G HA2 0.458 4.420 3.960 0.003 0.000 0.294 122 G HA3 0.458 4.420 3.960 0.003 0.000 0.294 122 G C -1.536 173.251 174.900 -0.190 0.000 1.397 122 G CA -0.791 44.277 45.100 -0.053 0.000 0.790 122 G HN 0.636 nan 8.290 nan 0.000 0.486 123 E N -0.982 119.234 120.200 0.027 0.000 2.459 123 E HA 0.402 4.753 4.350 0.003 0.000 0.275 123 E C -1.193 175.405 176.600 -0.003 0.000 0.987 123 E CA -0.996 55.416 56.400 0.021 0.000 0.828 123 E CB 2.207 31.963 29.700 0.094 0.000 1.428 123 E HN 0.433 nan 8.360 nan 0.000 0.457 124 E N 0.149 120.348 120.200 -0.002 0.000 2.493 124 E HA 0.124 4.475 4.350 0.003 0.000 0.255 124 E C 0.592 177.178 176.600 -0.025 0.000 0.999 124 E CA 1.573 57.967 56.400 -0.011 0.000 0.934 124 E CB -0.040 29.656 29.700 -0.007 0.000 0.940 124 E HN 0.705 nan 8.360 nan 0.000 0.473 125 G N 4.099 112.882 108.800 -0.029 0.000 2.187 125 G HA2 -0.272 3.689 3.960 0.003 0.000 0.261 125 G HA3 -0.272 3.689 3.960 0.003 0.000 0.261 125 G C 0.174 175.038 174.900 -0.059 0.000 1.000 125 G CA 0.575 45.650 45.100 -0.043 0.000 0.718 125 G HN 0.494 nan 8.290 nan 0.000 0.519 126 I N -0.665 119.869 120.570 -0.060 0.000 2.686 126 I HA 0.648 4.820 4.170 0.003 0.000 0.295 126 I C -0.684 175.388 176.117 -0.075 0.000 1.114 126 I CA -1.287 59.948 61.300 -0.108 0.000 1.038 126 I CB 2.022 39.914 38.000 -0.179 0.000 1.238 126 I HN 0.028 nan 8.210 nan 0.000 0.420 127 I N 4.922 125.438 120.570 -0.091 0.000 2.569 127 I HA 0.493 4.665 4.170 0.003 0.000 0.296 127 I C -1.424 174.686 176.117 -0.012 0.000 1.028 127 I CA -0.300 61.018 61.300 0.030 0.000 1.082 127 I CB 1.551 39.590 38.000 0.064 0.000 1.264 127 I HN 0.236 nan 8.210 nan 0.000 0.429 128 F N 5.393 125.411 119.950 0.115 0.000 2.410 128 F HA 0.650 5.178 4.527 0.002 0.000 0.349 128 F C 1.087 177.054 175.800 0.279 0.000 1.117 128 F CA -0.042 58.087 58.000 0.214 0.000 1.104 128 F CB 1.469 40.644 39.000 0.291 0.000 1.122 128 F HN 0.570 nan 8.300 nan 0.000 0.483 129 G N 0.578 109.574 108.800 0.327 0.000 2.547 129 G HA2 0.316 4.277 3.960 0.003 0.000 0.291 129 G HA3 0.316 4.277 3.960 0.003 0.000 0.291 129 G C 0.902 175.960 174.900 0.262 0.000 1.211 129 G CA -0.031 45.198 45.100 0.215 0.000 0.950 129 G HN 0.692 nan 8.290 nan 0.000 0.504 130 T N -1.404 113.175 114.554 0.040 0.000 2.833 130 T HA -0.196 4.156 4.350 0.003 0.000 0.269 130 T C 1.558 176.372 174.700 0.190 0.000 1.054 130 T CA 1.675 63.738 62.100 -0.062 0.000 1.135 130 T CB -0.179 68.605 68.868 -0.140 0.000 0.869 130 T HN 0.581 nan 8.240 nan 0.000 0.466 131 N N 1.680 120.478 118.700 0.163 0.000 2.205 131 N HA 0.369 5.111 4.740 0.003 0.000 0.201 131 N C 0.607 176.206 175.510 0.148 0.000 1.128 131 N CA 0.281 53.413 53.050 0.137 0.000 0.867 131 N CB 0.681 39.197 38.487 0.048 0.000 0.996 131 N HN 0.714 nan 8.380 nan 0.000 0.503 132 G N 0.352 109.295 108.800 0.239 0.000 2.328 132 G HA2 0.208 4.170 3.960 0.003 0.000 0.299 132 G HA3 0.208 4.170 3.960 0.003 0.000 0.299 132 G C -3.583 171.356 174.900 0.066 0.000 1.435 132 G CA -0.925 44.295 45.100 0.201 0.000 0.865 132 G HN -0.006 nan 8.290 nan 0.000 0.601 133 P HA 0.537 nan 4.420 nan 0.000 0.276 133 P C -0.652 176.475 177.300 -0.289 0.000 1.244 133 P CA -0.419 62.287 63.100 -0.657 0.000 0.801 133 P CB 2.169 33.189 31.700 -1.133 0.000 1.006 134 V N 1.205 120.967 119.914 -0.253 0.000 2.777 134 V HA 0.266 4.387 4.120 0.003 0.000 0.306 134 V C -1.088 174.937 176.094 -0.115 0.000 1.112 134 V CA -0.840 61.388 62.300 -0.120 0.000 0.917 134 V CB 1.841 33.643 31.823 -0.034 0.000 1.018 134 V HN 0.407 nan 8.190 nan 0.000 0.426 135 D N 5.191 125.536 120.400 -0.092 0.000 2.493 135 D HA 0.111 4.753 4.640 0.003 0.000 0.240 135 D C 1.300 177.561 176.300 -0.064 0.000 1.142 135 D CA 0.349 54.299 54.000 -0.083 0.000 0.872 135 D CB 1.809 42.564 40.800 -0.076 0.000 1.173 135 D HN 0.577 nan 8.370 nan 0.000 0.467 136 L N 2.423 123.605 121.223 -0.068 0.000 2.131 136 L HA -0.222 4.119 4.340 0.003 0.000 0.210 136 L C 2.303 179.113 176.870 -0.099 0.000 1.092 136 L CA 1.077 55.876 54.840 -0.070 0.000 0.759 136 L CB -0.217 41.795 42.059 -0.077 0.000 0.903 136 L HN 0.266 nan 8.230 nan 0.000 0.435 137 K N 0.797 121.136 120.400 -0.100 0.000 2.097 137 K HA -0.219 4.103 4.320 0.003 0.000 0.206 137 K C 2.044 178.568 176.600 -0.127 0.000 1.049 137 K CA 1.371 57.587 56.287 -0.117 0.000 0.933 137 K CB -0.081 32.358 32.500 -0.102 0.000 0.717 137 K HN 0.046 nan 8.250 nan 0.000 0.442 138 K N 0.024 120.362 120.400 -0.104 0.000 2.147 138 K HA -0.087 4.235 4.320 0.003 0.000 0.205 138 K C 1.796 178.347 176.600 -0.082 0.000 1.049 138 K CA 1.396 57.605 56.287 -0.130 0.000 0.936 138 K CB -0.040 32.427 32.500 -0.056 0.000 0.722 138 K HN 0.150 nan 8.250 nan 0.000 0.446 139 I N 0.474 121.086 120.570 0.069 0.000 2.235 139 I HA -0.221 3.951 4.170 0.003 0.000 0.241 139 I C 2.373 178.685 176.117 0.325 0.000 1.085 139 I CA 1.494 62.974 61.300 0.301 0.000 1.378 139 I CB -0.551 37.585 38.000 0.228 0.000 1.076 139 I HN 0.354 nan 8.210 nan 0.000 0.415 140 T N -1.262 113.291 114.554 -0.002 0.000 2.833 140 T HA -0.148 4.203 4.350 0.003 0.000 0.269 140 T C 1.669 176.418 174.700 0.081 0.000 1.054 140 T CA 1.333 63.373 62.100 -0.100 0.000 1.135 140 T CB -0.549 68.062 68.868 -0.428 0.000 0.869 140 T HN 0.166 nan 8.240 nan 0.000 0.466 141 N N 1.110 119.765 118.700 -0.076 0.000 2.205 141 N HA -0.008 4.734 4.740 0.003 0.000 0.186 141 N C 1.243 176.657 175.510 -0.160 0.000 1.015 141 N CA 0.809 53.761 53.050 -0.163 0.000 0.862 141 N CB -0.712 37.590 38.487 -0.309 0.000 0.986 141 N HN 0.452 nan 8.380 nan 0.000 0.429 142 F N -0.615 119.299 119.950 -0.059 0.000 2.333 142 F HA -0.042 4.486 4.527 0.002 0.000 0.300 142 F C 1.211 176.698 175.800 -0.522 0.000 1.083 142 F CA 0.698 58.508 58.000 -0.315 0.000 1.395 142 F CB -0.413 38.302 39.000 -0.476 0.000 1.056 142 F HN -0.003 nan 8.300 nan 0.000 0.529 143 F N -0.818 119.200 119.950 0.112 0.000 2.653 143 F HA 0.238 4.766 4.527 0.002 0.000 0.304 143 F C 1.036 176.841 175.800 0.009 0.000 1.092 143 F CA -0.585 57.430 58.000 0.025 0.000 1.279 143 F CB -0.358 38.686 39.000 0.074 0.000 1.044 143 F HN -0.406 nan 8.300 nan 0.000 0.564 144 R N 0.338 120.900 120.500 0.103 0.000 2.697 144 R HA 0.035 4.377 4.340 0.003 0.000 0.265 144 R C 1.784 178.108 176.300 0.039 0.000 1.009 144 R CA 0.511 56.644 56.100 0.056 0.000 1.099 144 R CB 0.188 30.489 30.300 0.002 0.000 0.965 144 R HN 0.365 nan 8.270 nan 0.000 0.428 145 G N 1.909 110.734 108.800 0.043 0.000 2.517 145 G HA2 -0.315 3.647 3.960 0.003 0.000 0.222 145 G HA3 -0.315 3.647 3.960 0.003 0.000 0.222 145 G C 0.791 175.702 174.900 0.018 0.000 1.109 145 G CA 1.304 46.425 45.100 0.035 0.000 0.746 145 G HN 0.835 nan 8.290 nan 0.000 0.576 146 D N -0.747 119.657 120.400 0.007 0.000 2.360 146 D HA 0.046 4.687 4.640 0.003 0.000 0.210 146 D C 2.105 178.397 176.300 -0.012 0.000 1.047 146 D CA -0.062 53.937 54.000 -0.002 0.000 0.854 146 D CB -0.200 40.597 40.800 -0.005 0.000 0.936 146 D HN 0.337 nan 8.370 nan 0.000 0.514 147 R N -0.698 119.790 120.500 -0.020 0.000 2.307 147 R HA 0.227 4.568 4.340 0.003 0.000 0.200 147 R C 0.151 176.421 176.300 -0.050 0.000 0.893 147 R CA 0.067 56.146 56.100 -0.034 0.000 1.042 147 R CB 0.726 30.998 30.300 -0.047 0.000 1.059 147 R HN 0.074 nan 8.270 nan 0.000 0.530 148 C N 2.431 121.701 119.300 -0.049 0.000 3.002 148 C HA 0.359 4.821 4.460 0.003 0.000 0.248 148 C C 1.333 176.307 174.990 -0.026 0.000 1.153 148 C CA -0.844 58.133 59.018 -0.067 0.000 1.502 148 C CB 0.011 27.671 27.740 -0.135 0.000 1.805 148 C HN 0.338 nan 8.230 nan 0.000 0.450 149 R N 1.712 122.207 120.500 -0.008 0.000 2.105 149 R HA -0.095 4.247 4.340 0.003 0.000 0.239 149 R C 2.207 178.518 176.300 0.018 0.000 1.135 149 R CA 1.749 57.855 56.100 0.009 0.000 0.967 149 R CB -0.981 29.326 30.300 0.012 0.000 0.861 149 R HN 0.836 nan 8.270 nan 0.000 0.442 150 S N 0.326 116.043 115.700 0.029 0.000 2.474 150 S HA 0.003 4.475 4.470 0.003 0.000 0.235 150 S C 1.881 176.488 174.600 0.012 0.000 0.997 150 S CA 0.677 58.907 58.200 0.049 0.000 0.949 150 S CB -0.192 63.077 63.200 0.115 0.000 0.766 150 S HN 0.248 nan 8.310 nan 0.000 0.517 151 L N 0.919 122.122 121.223 -0.035 0.000 2.664 151 L HA 0.196 4.537 4.340 0.003 0.000 0.233 151 L C 0.266 177.124 176.870 -0.021 0.000 1.113 151 L CA -0.150 54.645 54.840 -0.075 0.000 0.896 151 L CB -0.255 41.714 42.059 -0.151 0.000 1.163 151 L HN 0.143 nan 8.230 nan 0.000 0.497 152 T N 0.968 115.527 114.554 0.007 0.000 2.866 152 T HA 0.178 4.529 4.350 0.003 0.000 0.293 152 T C 1.240 175.973 174.700 0.054 0.000 1.005 152 T CA 1.195 63.316 62.100 0.034 0.000 1.162 152 T CB 0.622 69.512 68.868 0.037 0.000 0.968 152 T HN 0.604 nan 8.240 nan 0.000 0.530 153 G N 2.987 111.836 108.800 0.081 0.000 2.179 153 G HA2 -0.248 3.713 3.960 0.003 0.000 0.260 153 G HA3 -0.248 3.713 3.960 0.003 0.000 0.260 153 G C 0.014 175.003 174.900 0.147 0.000 0.977 153 G CA 0.214 45.396 45.100 0.136 0.000 0.641 153 G HN 0.675 nan 8.290 nan 0.000 0.533 154 K N 1.254 121.668 120.400 0.022 0.000 2.207 154 K HA 0.527 4.848 4.320 0.003 0.000 0.255 154 K C -2.494 173.956 176.600 -0.250 0.000 0.941 154 K CA -2.131 54.089 56.287 -0.113 0.000 0.825 154 K CB 2.366 34.793 32.500 -0.121 0.000 1.119 154 K HN -0.003 nan 8.250 nan 0.000 0.430 155 P HA 0.014 nan 4.420 nan 0.000 0.267 155 P C -1.266 175.921 177.300 -0.189 0.000 1.209 155 P CA 0.030 62.829 63.100 -0.501 0.000 0.763 155 P CB 0.433 31.686 31.700 -0.745 0.000 0.816 156 K N 4.023 124.376 120.400 -0.078 0.000 2.464 156 K HA 0.404 4.725 4.320 0.003 0.000 0.252 156 K C -0.212 176.354 176.600 -0.056 0.000 1.000 156 K CA -0.520 55.759 56.287 -0.014 0.000 0.951 156 K CB 0.860 33.455 32.500 0.158 0.000 1.183 156 K HN 0.431 nan 8.250 nan 0.000 0.445 157 L N 3.303 124.355 121.223 -0.286 0.000 2.307 157 L HA 0.510 4.851 4.340 0.003 0.000 0.282 157 L C -0.564 175.955 176.870 -0.586 0.000 1.051 157 L CA -0.714 53.962 54.840 -0.273 0.000 0.804 157 L CB 0.358 42.268 42.059 -0.248 0.000 1.197 157 L HN 0.378 nan 8.230 nan 0.000 0.431 158 F N 3.474 123.339 119.950 -0.141 0.000 2.496 158 F HA 0.486 5.015 4.527 0.002 0.000 0.341 158 F C 0.050 175.792 175.800 -0.097 0.000 1.134 158 F CA -0.407 57.510 58.000 -0.139 0.000 0.968 158 F CB 1.357 40.307 39.000 -0.082 0.000 1.205 158 F HN 0.239 nan 8.300 nan 0.000 0.436 159 I N 5.301 125.861 120.570 -0.017 0.000 2.304 159 I HA 0.343 4.514 4.170 0.003 0.000 0.291 159 I C -0.723 175.417 176.117 0.038 0.000 1.018 159 I CA -0.542 60.762 61.300 0.006 0.000 1.260 159 I CB 0.969 38.951 38.000 -0.030 0.000 1.390 159 I HN 0.346 nan 8.210 nan 0.000 0.475 160 I N 6.216 126.820 120.570 0.056 0.000 2.390 160 I HA 0.188 4.360 4.170 0.003 0.000 0.283 160 I C -0.089 176.058 176.117 0.050 0.000 1.016 160 I CA -0.429 60.907 61.300 0.060 0.000 1.151 160 I CB 1.334 39.370 38.000 0.061 0.000 1.293 160 I HN 0.453 nan 8.210 nan 0.000 0.458 161 Q N 6.231 126.063 119.800 0.054 0.000 2.465 161 Q HA 0.843 5.184 4.340 0.003 0.000 0.237 161 Q C -1.130 174.909 176.000 0.065 0.000 1.051 161 Q CA -0.313 55.521 55.803 0.053 0.000 0.874 161 Q CB 1.049 29.819 28.738 0.052 0.000 1.207 161 Q HN 0.776 nan 8.270 nan 0.000 0.508 162 A N 2.145 124.996 122.820 0.052 0.000 2.583 162 A HA 0.537 4.859 4.320 0.003 0.000 0.292 162 A C -0.899 176.695 177.584 0.016 0.000 1.045 162 A CA -0.766 51.298 52.037 0.046 0.000 0.672 162 A CB 0.491 19.527 19.000 0.060 0.000 1.283 162 A HN 0.650 nan 8.150 nan 0.000 0.419 163 C N 0.242 119.534 119.300 -0.013 0.000 2.657 163 C HA 0.495 4.956 4.460 0.003 0.000 0.404 163 C C 1.476 176.443 174.990 -0.037 0.000 1.291 163 C CA -0.044 58.961 59.018 -0.022 0.000 2.218 163 C CB -0.061 27.669 27.740 -0.016 0.000 2.687 163 C HN 0.800 nan 8.230 nan 0.000 0.634 164 R N 1.063 121.554 120.500 -0.014 0.000 2.629 164 R HA 0.440 4.781 4.340 0.003 0.000 0.408 164 R C 0.403 176.702 176.300 -0.001 0.000 1.057 164 R CA 0.265 56.360 56.100 -0.009 0.000 1.119 164 R CB 0.576 30.875 30.300 -0.002 0.000 1.403 164 R HN 1.029 nan 8.270 nan 0.000 0.576 165 G N 0.021 108.822 108.800 0.002 0.000 2.362 165 G HA2 -0.111 3.850 3.960 0.003 0.000 0.288 165 G HA3 -0.111 3.850 3.960 0.003 0.000 0.288 165 G C -0.294 174.619 174.900 0.021 0.000 1.305 165 G CA -0.284 44.825 45.100 0.014 0.000 0.910 165 G HN -0.009 nan 8.290 nan 0.000 0.518 166 T N -1.736 112.831 114.554 0.021 0.000 3.355 166 T HA 0.552 4.904 4.350 0.003 0.000 0.276 166 T C 0.055 174.762 174.700 0.012 0.000 1.003 166 T CA 0.017 62.129 62.100 0.019 0.000 0.943 166 T CB 0.329 69.209 68.868 0.020 0.000 1.158 166 T HN 0.488 nan 8.240 nan 0.000 0.513 167 E N 1.220 121.426 120.200 0.010 0.000 2.277 167 E HA 0.567 4.919 4.350 0.003 0.000 0.274 167 E C -0.795 175.809 176.600 0.006 0.000 1.022 167 E CA -0.726 55.679 56.400 0.007 0.000 0.853 167 E CB 1.440 31.144 29.700 0.007 0.000 1.086 167 E HN 0.413 nan 8.360 nan 0.000 0.397 168 L N 2.166 123.392 121.223 0.005 0.000 2.322 168 L HA 0.314 4.655 4.340 0.003 0.000 0.281 168 L C -0.214 176.658 176.870 0.003 0.000 1.014 168 L CA -0.697 54.145 54.840 0.004 0.000 0.815 168 L CB 1.415 43.475 42.059 0.002 0.000 1.247 168 L HN 0.399 nan 8.230 nan 0.000 0.421 169 D N 1.771 122.173 120.400 0.004 0.000 2.396 169 D HA 0.169 4.810 4.640 0.003 0.000 0.225 169 D C 0.309 176.610 176.300 0.003 0.000 1.121 169 D CA -0.362 53.640 54.000 0.003 0.000 0.853 169 D CB 1.614 42.416 40.800 0.004 0.000 1.043 169 D HN 0.603 nan 8.370 nan 0.000 0.500 170 C N 3.163 122.464 119.300 0.002 0.000 2.562 170 C HA 0.348 4.810 4.460 0.003 0.000 0.266 170 C C 1.427 176.418 174.990 0.002 0.000 1.382 170 C CA 0.336 59.355 59.018 0.001 0.000 1.742 170 C CB -1.404 26.337 27.740 0.001 0.000 1.812 170 C HN 0.871 nan 8.230 nan 0.000 0.559 171 G N 1.061 109.862 108.800 0.002 0.000 2.806 171 G HA2 -0.130 3.831 3.960 0.003 0.000 0.236 171 G HA3 -0.130 3.831 3.960 0.003 0.000 0.236 171 G C -0.783 174.118 174.900 0.002 0.000 1.387 171 G CA 0.002 45.103 45.100 0.002 0.000 0.884 171 G HN 0.452 nan 8.290 nan 0.000 0.560 172 I N 0.016 120.587 120.570 0.002 0.000 2.619 172 I HA 0.478 4.649 4.170 0.003 0.000 0.292 172 I C 0.114 176.232 176.117 0.001 0.000 1.100 172 I CA -0.813 60.488 61.300 0.002 0.000 1.043 172 I CB 1.633 39.634 38.000 0.002 0.000 1.239 172 I HN 0.811 nan 8.210 nan 0.000 0.420 173 E N 5.171 125.371 120.200 0.001 0.000 2.417 173 E HA 0.260 4.612 4.350 0.003 0.000 0.261 173 E C -0.571 176.030 176.600 0.001 0.000 1.000 173 E CA 0.337 56.738 56.400 0.001 0.000 0.919 173 E CB 0.814 30.515 29.700 0.001 0.000 0.955 173 E HN 0.573 nan 8.360 nan 0.000 0.455 174 T N 0.000 114.555 114.554 0.001 0.000 3.816 174 T HA 0.000 4.351 4.350 0.003 0.000 0.228 174 T CA 0.000 62.101 62.100 0.001 0.000 1.349 174 T CB 0.000 68.869 68.868 0.001 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658