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 3k6q_1_B DATA FIRST_RESID 2 DATA SEQUENCE QTINATEIRN NFSYYIDTVV RDKPIAVKRN RDVLLFFSEQ IIKDLLQDLK DATA SEQUENCE IHAELSKEDG IIIGTIDGFD LVVSGESEQE VIQKLAEDLL EYAQDYXNDF DATA SEQUENCE KLFYNAPNRK THYPYILKVL LSSNIDEVKG YIYAEXV 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.956 176.000 -0.074 0.000 1.003 2 Q CA 0.000 55.776 55.803 -0.046 0.000 1.022 2 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 3 T N 0.814 115.321 114.554 -0.078 0.000 2.932 3 T HA 0.871 5.220 4.350 -0.002 0.000 0.289 3 T C -0.200 174.428 174.700 -0.121 0.000 1.039 3 T CA -0.723 61.308 62.100 -0.115 0.000 1.024 3 T CB 0.896 69.700 68.868 -0.106 0.000 1.090 3 T HN 0.503 nan 8.240 nan 0.000 0.496 4 I N 2.221 122.683 120.570 -0.180 0.000 2.433 4 I HA 0.339 4.508 4.170 -0.002 0.000 0.292 4 I C 0.458 176.463 176.117 -0.187 0.000 1.001 4 I CA -1.118 60.065 61.300 -0.194 0.000 1.119 4 I CB 1.685 39.492 38.000 -0.322 0.000 1.289 4 I HN 0.698 nan 8.210 nan 0.000 0.438 5 N N 3.769 122.393 118.700 -0.127 0.000 2.412 5 N HA 0.007 4.746 4.740 -0.002 0.000 0.254 5 N C 0.922 176.366 175.510 -0.109 0.000 1.232 5 N CA 0.376 53.369 53.050 -0.095 0.000 0.880 5 N CB 1.559 40.015 38.487 -0.053 0.000 1.076 5 N HN 0.851 nan 8.380 nan 0.000 0.458 6 A N 3.479 126.248 122.820 -0.086 0.000 2.024 6 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 6 A C 2.029 179.602 177.584 -0.018 0.000 1.164 6 A CA 1.853 53.854 52.037 -0.060 0.000 0.643 6 A CB -0.568 18.413 19.000 -0.033 0.000 0.806 6 A HN 0.802 nan 8.150 nan 0.000 0.451 7 T N -0.309 114.237 114.554 -0.013 0.000 2.708 7 T HA -0.148 4.201 4.350 -0.002 0.000 0.266 7 T C 1.895 176.618 174.700 0.038 0.000 1.037 7 T CA 1.705 63.812 62.100 0.012 0.000 1.146 7 T CB -0.235 68.638 68.868 0.008 0.000 0.865 7 T HN 0.701 nan 8.240 nan 0.000 0.435 8 E N 1.155 121.369 120.200 0.024 0.000 2.085 8 E HA -0.123 4.226 4.350 -0.002 0.000 0.194 8 E C 2.020 178.702 176.600 0.136 0.000 0.994 8 E CA 1.072 57.518 56.400 0.077 0.000 0.801 8 E CB -0.489 29.238 29.700 0.044 0.000 0.743 8 E HN 0.335 nan 8.360 nan 0.000 0.453 9 I N 0.779 121.337 120.570 -0.021 0.000 2.179 9 I HA -0.211 3.958 4.170 -0.002 0.000 0.242 9 I C 2.657 178.957 176.117 0.304 0.000 1.088 9 I CA 1.488 62.816 61.300 0.046 0.000 1.357 9 I CB -1.141 36.826 38.000 -0.055 0.000 1.051 9 I HN 0.286 nan 8.210 nan 0.000 0.409 10 R N 1.206 121.820 120.500 0.190 0.000 2.091 10 R HA -0.186 4.153 4.340 -0.002 0.000 0.238 10 R C 1.719 178.124 176.300 0.176 0.000 1.136 10 R CA 1.701 57.892 56.100 0.151 0.000 0.959 10 R CB -0.093 30.234 30.300 0.045 0.000 0.856 10 R HN 0.379 nan 8.270 nan 0.000 0.437 11 N N 0.531 119.331 118.700 0.166 0.000 2.494 11 N HA -0.041 4.698 4.740 -0.002 0.000 0.182 11 N C -0.182 175.437 175.510 0.182 0.000 1.076 11 N CA 0.676 53.809 53.050 0.140 0.000 0.908 11 N CB 0.212 38.756 38.487 0.096 0.000 0.967 11 N HN 0.274 nan 8.380 nan 0.000 0.449 12 N N -0.279 118.596 118.700 0.293 0.000 2.588 12 N HA 0.053 4.792 4.740 -0.002 0.000 0.298 12 N C 0.191 175.959 175.510 0.430 0.000 1.718 12 N CA -0.215 53.015 53.050 0.300 0.000 0.888 12 N CB 0.165 38.806 38.487 0.257 0.000 1.389 12 N HN 0.025 nan 8.380 nan 0.000 0.491 13 F N 2.066 122.153 119.950 0.228 0.000 2.075 13 F HA -0.126 4.400 4.527 -0.002 0.000 0.297 13 F C 2.216 178.129 175.800 0.187 0.000 1.113 13 F CA 1.529 59.665 58.000 0.227 0.000 1.218 13 F CB -0.019 39.066 39.000 0.141 0.000 0.984 13 F HN -0.015 nan 8.300 nan 0.000 0.472 14 S N -0.525 115.270 115.700 0.159 0.000 2.359 14 S HA -0.289 4.180 4.470 -0.002 0.000 0.224 14 S C 1.808 176.388 174.600 -0.032 0.000 1.035 14 S CA 1.567 59.773 58.200 0.012 0.000 1.018 14 S CB -1.019 62.230 63.200 0.082 0.000 0.876 14 S HN 0.646 nan 8.310 nan 0.000 0.448 15 Y N 1.087 121.333 120.300 -0.090 0.000 2.128 15 Y HA -0.260 4.289 4.550 -0.002 0.000 0.284 15 Y C 1.975 177.735 175.900 -0.233 0.000 1.154 15 Y CA 1.511 59.499 58.100 -0.185 0.000 1.149 15 Y CB -0.599 37.698 38.460 -0.272 0.000 0.976 15 Y HN 0.238 nan 8.280 nan 0.000 0.505 16 Y N -0.139 120.076 120.300 -0.142 0.000 2.263 16 Y HA -0.176 4.373 4.550 -0.001 0.000 0.292 16 Y C 2.502 178.247 175.900 -0.258 0.000 1.130 16 Y CA 1.452 59.414 58.100 -0.229 0.000 1.179 16 Y CB -0.551 37.905 38.460 -0.006 0.000 0.998 16 Y HN 0.117 nan 8.280 nan 0.000 0.532 17 I N -0.038 120.414 120.570 -0.197 0.000 2.113 17 I HA -0.389 3.781 4.170 -0.002 0.000 0.242 17 I C 2.138 178.140 176.117 -0.192 0.000 1.064 17 I CA 2.036 63.180 61.300 -0.260 0.000 1.320 17 I CB -0.442 37.341 38.000 -0.362 0.000 1.028 17 I HN 0.195 nan 8.210 nan 0.000 0.406 18 D N 0.590 120.854 120.400 -0.228 0.000 2.123 18 D HA -0.195 4.444 4.640 -0.002 0.000 0.196 18 D C 2.227 178.392 176.300 -0.226 0.000 0.992 18 D CA 2.181 56.054 54.000 -0.210 0.000 0.833 18 D CB -0.025 40.640 40.800 -0.224 0.000 0.954 18 D HN 0.431 nan 8.370 nan 0.000 0.455 19 T N -2.236 112.117 114.554 -0.334 0.000 2.788 19 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 19 T C 2.107 176.737 174.700 -0.117 0.000 1.044 19 T CA 1.397 63.340 62.100 -0.261 0.000 1.139 19 T CB -0.753 67.920 68.868 -0.325 0.000 0.867 19 T HN -0.011 nan 8.240 nan 0.000 0.454 20 V N 1.158 121.027 119.914 -0.075 0.000 2.358 20 V HA -0.085 4.034 4.120 -0.002 0.000 0.246 20 V C 2.965 179.043 176.094 -0.026 0.000 1.047 20 V CA 1.268 63.554 62.300 -0.024 0.000 1.035 20 V CB -0.604 31.234 31.823 0.025 0.000 0.658 20 V HN 0.396 nan 8.190 nan 0.000 0.452 21 V N -0.051 119.831 119.914 -0.052 0.000 2.343 21 V HA -0.253 3.867 4.120 -0.002 0.000 0.247 21 V C 2.521 178.593 176.094 -0.037 0.000 1.051 21 V CA 2.199 64.473 62.300 -0.042 0.000 1.036 21 V CB -0.672 31.116 31.823 -0.058 0.000 0.654 21 V HN 0.475 nan 8.190 nan 0.000 0.451 22 R N -1.233 119.234 120.500 -0.055 0.000 2.140 22 R HA 0.017 4.357 4.340 -0.002 0.000 0.213 22 R C 1.877 178.157 176.300 -0.034 0.000 1.059 22 R CA 1.147 57.219 56.100 -0.046 0.000 1.000 22 R CB 0.045 30.307 30.300 -0.062 0.000 0.910 22 R HN 0.572 nan 8.270 nan 0.000 0.455 23 D N 0.252 120.630 120.400 -0.037 0.000 3.195 23 D HA 0.030 4.669 4.640 -0.002 0.000 0.245 23 D C -0.396 175.897 176.300 -0.011 0.000 1.462 23 D CA 0.521 54.506 54.000 -0.025 0.000 1.259 23 D CB 1.002 41.781 40.800 -0.035 0.000 1.199 23 D HN 0.027 nan 8.370 nan 0.000 0.345 24 K N 0.373 120.764 120.400 -0.015 0.000 2.556 24 K HA 0.558 4.878 4.320 -0.002 0.000 0.274 24 K C -3.128 173.453 176.600 -0.031 0.000 0.966 24 K CA -1.494 54.788 56.287 -0.009 0.000 0.865 24 K CB 2.178 34.670 32.500 -0.012 0.000 1.444 24 K HN -0.247 nan 8.250 nan 0.000 0.433 25 P HA 0.140 nan 4.420 nan 0.000 0.269 25 P C -0.648 176.527 177.300 -0.208 0.000 1.209 25 P CA -0.349 62.633 63.100 -0.196 0.000 0.776 25 P CB 0.362 31.856 31.700 -0.343 0.000 0.876 26 I N -1.492 118.923 120.570 -0.258 0.000 2.740 26 I HA 0.859 5.028 4.170 -0.002 0.000 0.303 26 I C -0.922 174.968 176.117 -0.377 0.000 1.044 26 I CA -1.532 59.608 61.300 -0.267 0.000 1.064 26 I CB 2.504 40.364 38.000 -0.235 0.000 1.249 26 I HN 0.198 nan 8.210 nan 0.000 0.433 27 A N 4.943 127.573 122.820 -0.318 0.000 2.304 27 A HA 0.762 5.081 4.320 -0.002 0.000 0.323 27 A C -0.692 176.675 177.584 -0.362 0.000 1.195 27 A CA -0.572 51.280 52.037 -0.308 0.000 0.826 27 A CB 1.327 20.215 19.000 -0.186 0.000 1.184 27 A HN 0.573 nan 8.150 nan 0.000 0.496 28 V N 2.506 122.172 119.914 -0.414 0.000 2.487 28 V HA 0.452 4.571 4.120 -0.002 0.000 0.298 28 V C -0.126 175.833 176.094 -0.225 0.000 1.028 28 V CA -0.625 61.433 62.300 -0.402 0.000 0.860 28 V CB 1.667 33.111 31.823 -0.631 0.000 0.991 28 V HN 0.923 nan 8.190 nan 0.000 0.427 29 K N 4.252 124.553 120.400 -0.164 0.000 2.307 29 K HA 0.519 4.838 4.320 -0.002 0.000 0.263 29 K C -0.378 176.177 176.600 -0.075 0.000 0.973 29 K CA -0.518 55.709 56.287 -0.099 0.000 0.846 29 K CB 1.015 33.466 32.500 -0.081 0.000 1.100 29 K HN 0.621 nan 8.250 nan 0.000 0.438 30 R N 5.188 125.658 120.500 -0.050 0.000 2.312 30 R HA 0.207 4.546 4.340 -0.002 0.000 0.310 30 R C -0.482 175.806 176.300 -0.021 0.000 1.064 30 R CA -0.106 55.975 56.100 -0.031 0.000 0.983 30 R CB -0.034 30.255 30.300 -0.018 0.000 1.139 30 R HN 0.963 nan 8.270 nan 0.000 0.536 31 N N 2.376 121.063 118.700 -0.021 0.000 1.504 31 N HA -0.317 4.422 4.740 -0.002 0.000 0.155 31 N C 0.570 176.071 175.510 -0.015 0.000 0.736 31 N CA 1.907 54.948 53.050 -0.015 0.000 1.095 31 N CB -0.624 37.857 38.487 -0.010 0.000 1.315 31 N HN 0.626 nan 8.380 nan 0.000 0.467 32 R N 1.437 121.931 120.500 -0.010 0.000 2.276 32 R HA 0.149 4.488 4.340 -0.002 0.000 0.196 32 R C -0.539 175.757 176.300 -0.008 0.000 0.961 32 R CA 0.323 56.418 56.100 -0.008 0.000 1.024 32 R CB 0.061 30.360 30.300 -0.002 0.000 0.940 32 R HN 0.394 nan 8.270 nan 0.000 0.480 33 D N 0.783 121.178 120.400 -0.009 0.000 2.210 33 D HA 0.180 4.819 4.640 -0.002 0.000 0.249 33 D C -0.519 175.770 176.300 -0.018 0.000 1.078 33 D CA -0.147 53.850 54.000 -0.006 0.000 0.875 33 D CB 2.461 43.262 40.800 0.001 0.000 1.175 33 D HN -0.233 nan 8.370 nan 0.000 0.440 34 V N 2.841 122.746 119.914 -0.015 0.000 2.417 34 V HA 0.386 4.505 4.120 -0.002 0.000 0.291 34 V C -0.268 175.816 176.094 -0.017 0.000 1.024 34 V CA -0.800 61.480 62.300 -0.034 0.000 0.861 34 V CB 1.295 33.100 31.823 -0.030 0.000 0.985 34 V HN 0.282 nan 8.190 nan 0.000 0.436 35 L N 5.596 126.794 121.223 -0.042 0.000 2.341 35 L HA 0.688 5.027 4.340 -0.002 0.000 0.267 35 L C -0.450 176.392 176.870 -0.046 0.000 1.009 35 L CA -0.487 54.365 54.840 0.021 0.000 0.819 35 L CB 1.642 43.776 42.059 0.125 0.000 1.323 35 L HN 0.400 nan 8.230 nan 0.000 0.425 36 L N 1.973 123.248 121.223 0.086 0.000 2.362 36 L HA 0.575 4.914 4.340 -0.002 0.000 0.275 36 L C -1.285 175.702 176.870 0.195 0.000 0.998 36 L CA -0.394 54.427 54.840 -0.032 0.000 0.820 36 L CB 1.754 43.820 42.059 0.012 0.000 1.270 36 L HN 0.291 nan 8.230 nan 0.000 0.415 37 F N 2.782 122.522 119.950 -0.350 0.000 2.444 37 F HA 0.599 5.124 4.527 -0.002 0.000 0.342 37 F C -0.295 175.259 175.800 -0.410 0.000 1.121 37 F CA -1.347 56.518 58.000 -0.225 0.000 0.997 37 F CB 1.273 40.181 39.000 -0.153 0.000 1.130 37 F HN 0.117 nan 8.300 nan 0.000 0.454 38 F N 0.061 120.090 119.950 0.131 0.000 2.576 38 F HA 0.441 4.967 4.527 -0.002 0.000 0.313 38 F C 0.295 176.101 175.800 0.011 0.000 1.078 38 F CA -1.335 56.699 58.000 0.057 0.000 0.921 38 F CB 1.751 40.771 39.000 0.033 0.000 1.232 38 F HN 0.370 nan 8.300 nan 0.000 0.459 39 S N 0.499 116.311 115.700 0.188 0.000 2.558 39 S HA -0.005 4.464 4.470 -0.002 0.000 0.288 39 S C 1.094 175.747 174.600 0.088 0.000 1.318 39 S CA -0.189 58.069 58.200 0.095 0.000 1.056 39 S CB 0.935 64.169 63.200 0.057 0.000 0.853 39 S HN 0.905 nan 8.310 nan 0.000 0.505 40 E N 1.105 121.324 120.200 0.033 0.000 2.070 40 E HA -0.304 4.045 4.350 -0.002 0.000 0.197 40 E C 1.921 178.512 176.600 -0.015 0.000 1.004 40 E CA 1.646 58.047 56.400 0.001 0.000 0.805 40 E CB -0.220 29.472 29.700 -0.014 0.000 0.744 40 E HN 0.828 nan 8.360 nan 0.000 0.451 41 Q N 0.713 120.510 119.800 -0.005 0.000 2.181 41 Q HA -0.123 4.216 4.340 -0.002 0.000 0.205 41 Q C 1.971 177.959 176.000 -0.020 0.000 0.980 41 Q CA 1.460 57.254 55.803 -0.015 0.000 0.862 41 Q CB -0.215 28.520 28.738 -0.006 0.000 0.905 41 Q HN 0.456 nan 8.270 nan 0.000 0.429 42 I N -0.434 120.140 120.570 0.006 0.000 2.252 42 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 42 I C 1.606 177.674 176.117 -0.082 0.000 1.102 42 I CA 0.590 61.895 61.300 0.009 0.000 1.385 42 I CB -0.265 37.802 38.000 0.113 0.000 1.064 42 I HN 0.245 nan 8.210 nan 0.000 0.414 43 I N 0.919 121.404 120.570 -0.141 0.000 2.353 43 I HA -0.217 3.952 4.170 -0.002 0.000 0.248 43 I C 2.406 178.417 176.117 -0.177 0.000 1.119 43 I CA 1.450 62.602 61.300 -0.246 0.000 1.417 43 I CB -1.049 36.783 38.000 -0.281 0.000 1.078 43 I HN 0.239 nan 8.210 nan 0.000 0.421 44 K N 0.662 120.986 120.400 -0.126 0.000 2.032 44 K HA -0.199 4.121 4.320 -0.002 0.000 0.209 44 K C 1.707 178.238 176.600 -0.116 0.000 1.048 44 K CA 1.617 57.832 56.287 -0.119 0.000 0.927 44 K CB -0.144 32.307 32.500 -0.081 0.000 0.712 44 K HN 0.263 nan 8.250 nan 0.000 0.441 45 D N 1.158 121.505 120.400 -0.088 0.000 2.117 45 D HA -0.166 4.473 4.640 -0.002 0.000 0.197 45 D C 1.879 178.125 176.300 -0.089 0.000 0.987 45 D CA 0.713 54.670 54.000 -0.072 0.000 0.829 45 D CB -0.294 40.480 40.800 -0.044 0.000 0.961 45 D HN 0.077 nan 8.370 nan 0.000 0.460 46 L N 0.201 121.359 121.223 -0.108 0.000 2.129 46 L HA -0.146 4.193 4.340 -0.002 0.000 0.212 46 L C 1.775 178.562 176.870 -0.139 0.000 1.087 46 L CA 1.216 55.985 54.840 -0.119 0.000 0.757 46 L CB -0.017 41.948 42.059 -0.156 0.000 0.896 46 L HN 0.010 nan 8.230 nan 0.000 0.434 47 L N -0.696 120.424 121.223 -0.171 0.000 2.611 47 L HA 0.025 4.364 4.340 -0.002 0.000 0.229 47 L C 2.082 178.824 176.870 -0.213 0.000 1.137 47 L CA -0.139 54.573 54.840 -0.213 0.000 0.901 47 L CB -0.182 41.719 42.059 -0.263 0.000 1.098 47 L HN 0.330 nan 8.230 nan 0.000 0.456 48 Q N 1.313 121.019 119.800 -0.157 0.000 2.112 48 Q HA -0.299 4.040 4.340 -0.002 0.000 0.206 48 Q C 1.549 177.477 176.000 -0.119 0.000 0.987 48 Q CA 2.263 57.987 55.803 -0.132 0.000 0.858 48 Q CB -0.144 28.549 28.738 -0.076 0.000 0.905 48 Q HN 0.395 nan 8.270 nan 0.000 0.420 49 D N -1.237 119.101 120.400 -0.104 0.000 2.355 49 D HA 0.065 4.704 4.640 -0.002 0.000 0.218 49 D C -0.299 175.952 176.300 -0.082 0.000 1.004 49 D CA 0.000 53.955 54.000 -0.075 0.000 0.880 49 D CB 0.148 40.913 40.800 -0.058 0.000 0.911 49 D HN 0.290 nan 8.370 nan 0.000 0.528 50 L N 1.240 122.382 121.223 -0.135 0.000 2.410 50 L HA 0.242 4.581 4.340 -0.002 0.000 0.273 50 L C 0.367 177.226 176.870 -0.018 0.000 1.144 50 L CA 0.270 55.035 54.840 -0.124 0.000 0.863 50 L CB 0.758 42.639 42.059 -0.297 0.000 1.140 50 L HN -0.156 nan 8.230 nan 0.000 0.463 51 K N 4.144 124.607 120.400 0.105 0.000 2.375 51 K HA 0.650 4.969 4.320 -0.002 0.000 0.249 51 K C -1.100 175.606 176.600 0.175 0.000 0.942 51 K CA -0.680 55.682 56.287 0.125 0.000 0.806 51 K CB 2.752 35.140 32.500 -0.187 0.000 1.227 51 K HN 0.389 nan 8.250 nan 0.000 0.430 52 I N 2.802 123.487 120.570 0.192 0.000 2.378 52 I HA 0.233 4.402 4.170 -0.002 0.000 0.291 52 I C -0.275 175.824 176.117 -0.029 0.000 0.992 52 I CA -0.705 60.685 61.300 0.150 0.000 1.154 52 I CB 1.012 39.171 38.000 0.264 0.000 1.315 52 I HN 0.409 nan 8.210 nan 0.000 0.448 53 H N 5.058 124.183 119.070 0.091 0.000 2.458 53 H HA 0.702 5.257 4.556 -0.002 0.000 0.330 53 H C -0.530 174.812 175.328 0.023 0.000 1.111 53 H CA -0.675 55.418 56.048 0.074 0.000 1.245 53 H CB 2.025 31.804 29.762 0.028 0.000 1.456 53 H HN 0.648 nan 8.280 nan 0.000 0.488 54 A N 3.048 125.950 122.820 0.137 0.000 2.386 54 A HA 0.442 4.761 4.320 -0.002 0.000 0.311 54 A C -0.424 177.197 177.584 0.061 0.000 1.068 54 A CA -0.771 51.305 52.037 0.066 0.000 0.743 54 A CB 1.557 20.578 19.000 0.036 0.000 1.258 54 A HN 0.759 nan 8.150 nan 0.000 0.429 55 E N 0.882 121.100 120.200 0.030 0.000 2.171 55 E HA 0.528 4.877 4.350 -0.002 0.000 0.271 55 E C -1.608 174.999 176.600 0.012 0.000 0.916 55 E CA -0.577 55.835 56.400 0.021 0.000 0.774 55 E CB 1.864 31.568 29.700 0.007 0.000 1.128 55 E HN 0.419 nan 8.360 nan 0.000 0.403 56 L N 1.916 123.146 121.223 0.012 0.000 2.341 56 L HA 0.386 4.725 4.340 -0.002 0.000 0.278 56 L C -0.369 176.504 176.870 0.004 0.000 1.005 56 L CA -0.274 54.570 54.840 0.006 0.000 0.818 56 L CB 2.011 44.074 42.059 0.005 0.000 1.259 56 L HN 0.334 nan 8.230 nan 0.000 0.418 57 S N 2.667 118.368 115.700 0.001 0.000 2.519 57 S HA 0.615 5.084 4.470 -0.002 0.000 0.309 57 S C -0.709 173.891 174.600 -0.001 0.000 1.100 57 S CA -0.670 57.529 58.200 -0.000 0.000 1.059 57 S CB 0.724 63.923 63.200 -0.002 0.000 1.008 57 S HN 0.542 nan 8.310 nan 0.000 0.478 58 K N 3.110 123.510 120.400 -0.001 0.000 2.206 58 K HA 0.490 4.809 4.320 -0.002 0.000 0.264 58 K C -0.929 175.670 176.600 -0.001 0.000 0.967 58 K CA -0.297 55.989 56.287 -0.001 0.000 0.844 58 K CB 0.993 33.492 32.500 -0.001 0.000 1.099 58 K HN 0.624 nan 8.250 nan 0.000 0.441 59 E N 3.941 124.140 120.200 -0.002 0.000 2.448 59 E HA 0.132 4.481 4.350 -0.002 0.000 0.288 59 E C -1.508 175.091 176.600 -0.002 0.000 0.936 59 E CA -0.279 56.120 56.400 -0.002 0.000 0.809 59 E CB 0.612 30.311 29.700 -0.002 0.000 1.408 59 E HN 0.740 nan 8.360 nan 0.000 0.393 60 D N 3.068 123.467 120.400 -0.002 0.000 2.760 60 D HA -0.146 4.493 4.640 -0.002 0.000 0.244 60 D C 0.679 176.978 176.300 -0.002 0.000 1.096 60 D CA 1.927 55.926 54.000 -0.002 0.000 0.716 60 D CB -1.186 39.613 40.800 -0.002 0.000 1.075 60 D HN 0.933 nan 8.370 nan 0.000 0.434 61 G N -1.235 107.564 108.800 -0.002 0.000 2.234 61 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.260 61 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.260 61 G C 0.312 175.211 174.900 -0.003 0.000 0.987 61 G CA 0.344 45.442 45.100 -0.003 0.000 0.625 61 G HN 0.480 nan 8.290 nan 0.000 0.532 62 I N 1.643 122.211 120.570 -0.003 0.000 2.359 62 I HA 0.513 4.682 4.170 -0.002 0.000 0.294 62 I C 0.600 176.715 176.117 -0.003 0.000 0.987 62 I CA -1.395 59.903 61.300 -0.003 0.000 1.225 62 I CB 1.281 39.280 38.000 -0.002 0.000 1.366 62 I HN 0.042 nan 8.210 nan 0.000 0.466 63 I N 6.233 126.801 120.570 -0.004 0.000 2.377 63 I HA 0.358 4.527 4.170 -0.002 0.000 0.293 63 I C -0.267 175.848 176.117 -0.003 0.000 0.987 63 I CA -0.702 60.596 61.300 -0.004 0.000 1.185 63 I CB 1.839 39.836 38.000 -0.005 0.000 1.341 63 I HN 0.210 nan 8.210 nan 0.000 0.455 64 I N 5.035 125.604 120.570 -0.003 0.000 2.354 64 I HA 0.430 4.599 4.170 -0.002 0.000 0.292 64 I C 0.567 176.683 176.117 -0.002 0.000 0.989 64 I CA -0.260 61.039 61.300 -0.003 0.000 1.188 64 I CB 1.282 39.280 38.000 -0.003 0.000 1.342 64 I HN 0.572 nan 8.210 nan 0.000 0.457 65 G N 4.068 112.866 108.800 -0.002 0.000 2.461 65 G HA2 0.682 4.641 3.960 -0.002 0.000 0.323 65 G HA3 0.682 4.641 3.960 -0.002 0.000 0.323 65 G C -0.549 174.351 174.900 -0.001 0.000 1.229 65 G CA -0.334 44.765 45.100 -0.001 0.000 0.941 65 G HN 0.629 nan 8.290 nan 0.000 0.477 66 T N -0.953 113.599 114.554 -0.002 0.000 2.893 66 T HA 0.678 5.027 4.350 -0.002 0.000 0.291 66 T C -0.465 174.228 174.700 -0.011 0.000 1.028 66 T CA -0.711 61.383 62.100 -0.009 0.000 0.995 66 T CB 1.850 70.707 68.868 -0.017 0.000 1.051 66 T HN 0.341 nan 8.240 nan 0.000 0.470 67 I N 2.689 123.247 120.570 -0.019 0.000 2.555 67 I HA 0.261 4.430 4.170 -0.002 0.000 0.275 67 I C 0.213 176.257 176.117 -0.122 0.000 1.082 67 I CA -0.730 60.535 61.300 -0.060 0.000 1.167 67 I CB 1.126 39.126 38.000 -0.001 0.000 1.312 67 I HN 0.643 nan 8.210 nan 0.000 0.493 68 D N 3.951 124.275 120.400 -0.127 0.000 2.182 68 D HA -0.136 4.503 4.640 -0.002 0.000 0.201 68 D C 2.199 178.387 176.300 -0.186 0.000 0.986 68 D CA 1.481 55.410 54.000 -0.119 0.000 0.847 68 D CB 0.145 40.889 40.800 -0.092 0.000 0.942 68 D HN 0.689 nan 8.370 nan 0.000 0.467 69 G N -0.283 108.305 108.800 -0.354 0.000 2.507 69 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.221 69 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.221 69 G C 0.818 175.376 174.900 -0.570 0.000 1.119 69 G CA 0.533 45.297 45.100 -0.559 0.000 0.751 69 G HN 0.240 nan 8.290 nan 0.000 0.574 70 F N -0.185 119.622 119.950 -0.237 0.000 2.683 70 F HA 0.308 4.833 4.527 -0.003 0.000 0.306 70 F C 0.699 176.338 175.800 -0.269 0.000 1.102 70 F CA -1.296 56.500 58.000 -0.339 0.000 1.244 70 F CB 0.041 38.827 39.000 -0.357 0.000 1.029 70 F HN 0.048 nan 8.300 nan 0.000 0.545 71 D N 1.600 121.977 120.400 -0.039 0.000 2.772 71 D HA -0.216 4.423 4.640 -0.002 0.000 0.233 71 D C -0.455 175.829 176.300 -0.027 0.000 1.143 71 D CA 0.537 54.517 54.000 -0.033 0.000 0.700 71 D CB -0.932 39.855 40.800 -0.022 0.000 1.076 71 D HN 0.235 nan 8.370 nan 0.000 0.430 72 L N -0.109 121.108 121.223 -0.011 0.000 2.289 72 L HA 0.656 4.995 4.340 -0.002 0.000 0.285 72 L C 0.466 177.336 176.870 0.000 0.000 1.049 72 L CA -0.784 54.059 54.840 0.005 0.000 0.804 72 L CB 1.993 44.076 42.059 0.039 0.000 1.195 72 L HN -0.018 nan 8.230 nan 0.000 0.428 73 V N 5.004 124.919 119.914 0.002 0.000 2.777 73 V HA 0.729 4.848 4.120 -0.002 0.000 0.306 73 V C -0.843 175.253 176.094 0.003 0.000 1.112 73 V CA -0.367 61.933 62.300 -0.000 0.000 0.917 73 V CB 2.366 34.187 31.823 -0.003 0.000 1.018 73 V HN 0.543 nan 8.190 nan 0.000 0.426 74 V N 2.924 122.839 119.914 0.001 0.000 3.160 74 V HA 0.954 5.073 4.120 -0.002 0.000 0.310 74 V C -0.601 175.493 176.094 -0.001 0.000 1.181 74 V CA -0.376 61.925 62.300 0.001 0.000 1.047 74 V CB 1.861 33.684 31.823 0.001 0.000 1.068 74 V HN 1.113 nan 8.190 nan 0.000 0.441 75 S N -0.224 115.475 115.700 -0.001 0.000 2.526 75 S HA 0.974 5.444 4.470 -0.002 0.000 0.293 75 S C -0.219 174.379 174.600 -0.004 0.000 1.092 75 S CA 0.316 58.514 58.200 -0.002 0.000 0.980 75 S CB 1.349 64.548 63.200 -0.001 0.000 1.048 75 S HN 2.046 nan 8.310 nan 0.000 0.483 76 G N 1.598 110.395 108.800 -0.005 0.000 2.649 76 G HA2 0.456 4.415 3.960 -0.002 0.000 0.290 76 G HA3 0.456 4.415 3.960 -0.002 0.000 0.290 76 G C -0.763 174.134 174.900 -0.006 0.000 1.426 76 G CA -0.640 44.456 45.100 -0.006 0.000 0.794 76 G HN 0.618 nan 8.290 nan 0.000 0.483 77 E N -0.903 119.293 120.200 -0.007 0.000 2.474 77 E HA 0.217 4.566 4.350 -0.002 0.000 0.195 77 E C 0.580 177.175 176.600 -0.008 0.000 1.039 77 E CA 0.429 56.825 56.400 -0.006 0.000 0.881 77 E CB 0.641 30.338 29.700 -0.006 0.000 0.970 77 E HN 0.480 nan 8.360 nan 0.000 0.486 78 S N -1.048 114.646 115.700 -0.010 0.000 2.579 78 S HA 0.172 4.641 4.470 -0.002 0.000 0.272 78 S C 0.528 175.120 174.600 -0.014 0.000 1.141 78 S CA -0.931 57.262 58.200 -0.011 0.000 0.843 78 S CB 1.968 65.160 63.200 -0.013 0.000 1.122 78 S HN 0.101 nan 8.310 nan 0.000 0.468 79 E N 0.517 120.708 120.200 -0.015 0.000 2.110 79 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 79 E C 1.349 177.933 176.600 -0.026 0.000 0.988 79 E CA 1.626 58.016 56.400 -0.018 0.000 0.804 79 E CB -0.179 29.511 29.700 -0.017 0.000 0.745 79 E HN 0.684 nan 8.360 nan 0.000 0.458 80 Q N 0.555 120.338 119.800 -0.028 0.000 2.123 80 Q HA -0.099 4.240 4.340 -0.002 0.000 0.199 80 Q C 1.903 177.883 176.000 -0.033 0.000 0.966 80 Q CA 1.449 57.230 55.803 -0.035 0.000 0.845 80 Q CB -0.099 28.619 28.738 -0.033 0.000 0.907 80 Q HN 0.368 nan 8.270 nan 0.000 0.439 81 E N 0.075 120.260 120.200 -0.025 0.000 2.051 81 E HA -0.171 4.178 4.350 -0.002 0.000 0.192 81 E C 1.762 178.349 176.600 -0.022 0.000 0.991 81 E CA 1.256 57.643 56.400 -0.021 0.000 0.799 81 E CB 0.140 29.831 29.700 -0.016 0.000 0.748 81 E HN 0.178 nan 8.360 nan 0.000 0.449 82 V N 1.237 121.139 119.914 -0.020 0.000 2.343 82 V HA -0.269 3.851 4.120 -0.002 0.000 0.247 82 V C 2.356 178.435 176.094 -0.024 0.000 1.051 82 V CA 1.678 63.968 62.300 -0.018 0.000 1.036 82 V CB -0.367 31.448 31.823 -0.014 0.000 0.654 82 V HN 0.335 nan 8.190 nan 0.000 0.451 83 I N -0.321 120.228 120.570 -0.035 0.000 2.315 83 I HA -0.282 3.887 4.170 -0.002 0.000 0.248 83 I C 2.614 178.697 176.117 -0.056 0.000 1.117 83 I CA 1.619 62.889 61.300 -0.051 0.000 1.404 83 I CB -0.320 37.637 38.000 -0.071 0.000 1.071 83 I HN 0.352 nan 8.210 nan 0.000 0.419 84 Q N 1.590 121.360 119.800 -0.050 0.000 2.061 84 Q HA -0.237 4.102 4.340 -0.002 0.000 0.204 84 Q C 2.098 178.076 176.000 -0.035 0.000 0.984 84 Q CA 1.882 57.657 55.803 -0.047 0.000 0.846 84 Q CB -0.001 28.715 28.738 -0.038 0.000 0.902 84 Q HN 0.331 nan 8.270 nan 0.000 0.421 85 K N -0.276 120.109 120.400 -0.025 0.000 2.097 85 K HA -0.084 4.235 4.320 -0.002 0.000 0.205 85 K C 2.102 178.695 176.600 -0.011 0.000 1.050 85 K CA 1.254 57.533 56.287 -0.014 0.000 0.938 85 K CB -0.117 32.378 32.500 -0.009 0.000 0.718 85 K HN 0.248 nan 8.250 nan 0.000 0.442 86 L N 0.471 121.686 121.223 -0.014 0.000 2.083 86 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 86 L C 2.556 179.420 176.870 -0.010 0.000 1.083 86 L CA 1.038 55.876 54.840 -0.003 0.000 0.752 86 L CB -0.527 41.531 42.059 -0.002 0.000 0.899 86 L HN 0.201 nan 8.230 nan 0.000 0.433 87 A N 0.013 122.810 122.820 -0.039 0.000 1.902 87 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 87 A C 2.160 179.722 177.584 -0.036 0.000 1.181 87 A CA 1.673 53.674 52.037 -0.061 0.000 0.623 87 A CB -0.396 18.544 19.000 -0.100 0.000 0.818 87 A HN 0.458 nan 8.150 nan 0.000 0.443 88 E N -0.259 119.926 120.200 -0.024 0.000 2.072 88 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 88 E C 1.414 178.018 176.600 0.006 0.000 0.985 88 E CA 1.181 57.574 56.400 -0.011 0.000 0.801 88 E CB -0.197 29.498 29.700 -0.009 0.000 0.750 88 E HN 0.514 nan 8.360 nan 0.000 0.452 89 D N 0.615 121.024 120.400 0.014 0.000 2.178 89 D HA -0.086 4.553 4.640 -0.002 0.000 0.202 89 D C 1.934 178.268 176.300 0.056 0.000 0.974 89 D CA 0.582 54.603 54.000 0.036 0.000 0.841 89 D CB -0.071 40.748 40.800 0.032 0.000 0.953 89 D HN 0.099 nan 8.370 nan 0.000 0.478 90 L N 0.022 121.267 121.223 0.037 0.000 2.017 90 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 90 L C 2.283 179.157 176.870 0.008 0.000 1.073 90 L CA 0.618 55.476 54.840 0.029 0.000 0.745 90 L CB -0.278 41.787 42.059 0.010 0.000 0.894 90 L HN 0.115 nan 8.230 nan 0.000 0.432 91 L N 0.084 121.304 121.223 -0.004 0.000 2.083 91 L HA -0.238 4.101 4.340 -0.002 0.000 0.209 91 L C 2.449 179.314 176.870 -0.009 0.000 1.083 91 L CA 1.855 56.684 54.840 -0.018 0.000 0.752 91 L CB -0.612 41.438 42.059 -0.016 0.000 0.899 91 L HN 0.317 nan 8.230 nan 0.000 0.433 92 E N -1.523 118.691 120.200 0.024 0.000 2.058 92 E HA -0.328 4.021 4.350 -0.002 0.000 0.194 92 E C 2.256 178.900 176.600 0.073 0.000 0.997 92 E CA 1.607 58.033 56.400 0.045 0.000 0.801 92 E CB -0.507 29.229 29.700 0.060 0.000 0.746 92 E HN 0.604 nan 8.360 nan 0.000 0.450 93 Y N 1.012 121.285 120.300 -0.045 0.000 2.165 93 Y HA -0.177 4.372 4.550 -0.003 0.000 0.286 93 Y C 2.105 177.943 175.900 -0.104 0.000 1.155 93 Y CA 1.586 59.651 58.100 -0.059 0.000 1.164 93 Y CB -0.858 37.557 38.460 -0.074 0.000 0.978 93 Y HN 0.160 nan 8.280 nan 0.000 0.513 94 A N 0.120 122.777 122.820 -0.272 0.000 1.902 94 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 94 A C 2.144 179.601 177.584 -0.212 0.000 1.181 94 A CA 1.971 53.797 52.037 -0.352 0.000 0.623 94 A CB -0.743 18.120 19.000 -0.228 0.000 0.818 94 A HN 0.671 nan 8.150 nan 0.000 0.443 95 Q N -0.574 119.153 119.800 -0.121 0.000 2.079 95 Q HA -0.167 4.172 4.340 -0.002 0.000 0.200 95 Q C 1.540 177.490 176.000 -0.083 0.000 0.974 95 Q CA 1.415 57.178 55.803 -0.066 0.000 0.840 95 Q CB -0.196 28.525 28.738 -0.028 0.000 0.898 95 Q HN 0.582 nan 8.270 nan 0.000 0.430 96 D N -0.186 120.141 120.400 -0.121 0.000 2.097 96 D HA -0.132 4.507 4.640 -0.002 0.000 0.195 96 D C 0.620 176.626 176.300 -0.491 0.000 0.989 96 D CA 0.812 54.720 54.000 -0.154 0.000 0.827 96 D CB -0.330 40.447 40.800 -0.039 0.000 0.966 96 D HN 0.099 nan 8.370 nan 0.000 0.456 100 D N 0.240 120.750 120.400 0.184 0.000 2.938 100 D HA 0.249 4.888 4.640 -0.002 0.000 0.369 100 D C 0.574 177.043 176.300 0.281 0.000 1.301 100 D CA -0.585 53.567 54.000 0.253 0.000 0.805 100 D CB -0.373 40.611 40.800 0.306 0.000 1.161 100 D HN -0.035 nan 8.370 nan 0.000 0.474 101 F N 1.730 121.733 119.950 0.088 0.000 2.063 101 F HA -0.211 4.316 4.527 -0.001 0.000 0.298 101 F C 2.161 177.994 175.800 0.055 0.000 1.109 101 F CA 1.837 59.871 58.000 0.057 0.000 1.212 101 F CB 0.154 39.172 39.000 0.030 0.000 0.973 101 F HN 0.071 nan 8.300 nan 0.000 0.480 102 K N 0.082 120.599 120.400 0.194 0.000 2.034 102 K HA -0.290 4.029 4.320 -0.002 0.000 0.214 102 K C 2.161 178.730 176.600 -0.051 0.000 1.051 102 K CA 2.229 58.561 56.287 0.074 0.000 0.931 102 K CB -0.703 31.860 32.500 0.105 0.000 0.715 102 K HN 0.417 nan 8.250 nan 0.000 0.446 103 L N 0.155 121.348 121.223 -0.051 0.000 2.027 103 L HA -0.111 4.228 4.340 -0.002 0.000 0.206 103 L C 2.056 178.760 176.870 -0.277 0.000 1.074 103 L CA 1.634 56.380 54.840 -0.157 0.000 0.745 103 L CB -0.438 41.499 42.059 -0.203 0.000 0.898 103 L HN 0.139 nan 8.230 nan 0.000 0.433 104 F N -1.635 118.081 119.950 -0.390 0.000 2.113 104 F HA -0.189 4.339 4.527 0.001 0.000 0.297 104 F C 2.390 177.802 175.800 -0.647 0.000 1.103 104 F CA 2.041 59.673 58.000 -0.614 0.000 1.248 104 F CB -0.837 37.450 39.000 -1.188 0.000 0.999 104 F HN 0.109 nan 8.300 nan 0.000 0.475 105 Y N 1.178 121.054 120.300 -0.706 0.000 2.207 105 Y HA -0.212 4.336 4.550 -0.003 0.000 0.287 105 Y C 1.842 177.576 175.900 -0.276 0.000 1.156 105 Y CA 1.710 59.475 58.100 -0.558 0.000 1.182 105 Y CB -0.471 37.290 38.460 -1.165 0.000 0.979 105 Y HN 0.003 nan 8.280 nan 0.000 0.521 106 N N 0.350 118.942 118.700 -0.180 0.000 2.270 106 N HA 0.169 4.909 4.740 -0.002 0.000 0.198 106 N C 0.009 175.427 175.510 -0.154 0.000 1.117 106 N CA 0.597 53.567 53.050 -0.134 0.000 0.845 106 N CB 0.098 38.562 38.487 -0.039 0.000 0.980 106 N HN 0.195 nan 8.380 nan 0.000 0.486 107 A N 2.181 124.884 122.820 -0.195 0.000 2.388 107 A HA 0.400 4.719 4.320 -0.002 0.000 0.257 107 A C -2.183 175.314 177.584 -0.146 0.000 1.095 107 A CA -0.996 50.936 52.037 -0.176 0.000 0.791 107 A CB -0.057 18.808 19.000 -0.226 0.000 1.029 107 A HN -0.059 nan 8.150 nan 0.000 0.489 108 P HA 0.093 nan 4.420 nan 0.000 0.265 108 P C -0.173 177.072 177.300 -0.091 0.000 1.193 108 P CA 0.414 63.461 63.100 -0.088 0.000 0.765 108 P CB 0.239 31.902 31.700 -0.062 0.000 0.823 109 N N 1.148 119.796 118.700 -0.087 0.000 2.878 109 N HA -0.187 4.552 4.740 -0.002 0.000 0.247 109 N C 0.414 175.797 175.510 -0.211 0.000 1.021 109 N CA 0.856 53.860 53.050 -0.077 0.000 0.873 109 N CB -1.338 37.134 38.487 -0.025 0.000 1.128 109 N HN 0.582 nan 8.380 nan 0.000 0.571 110 R N 0.164 120.513 120.500 -0.252 0.000 2.476 110 R HA 0.199 4.538 4.340 -0.002 0.000 0.276 110 R C 1.800 178.046 176.300 -0.089 0.000 0.941 110 R CA -0.107 55.770 56.100 -0.372 0.000 1.088 110 R CB 0.473 30.701 30.300 -0.121 0.000 1.216 110 R HN 0.169 nan 8.270 nan 0.000 0.533 111 K N 1.178 121.465 120.400 -0.189 0.000 2.057 111 K HA -0.099 4.221 4.320 -0.002 0.000 0.206 111 K C 1.723 178.358 176.600 0.058 0.000 1.050 111 K CA 1.947 58.043 56.287 -0.320 0.000 0.935 111 K CB 0.073 32.304 32.500 -0.448 0.000 0.715 111 K HN 0.109 nan 8.250 nan 0.000 0.439 112 T N -2.115 112.521 114.554 0.136 0.000 3.007 112 T HA -0.108 4.241 4.350 -0.002 0.000 0.270 112 T C 1.341 176.379 174.700 0.563 0.000 1.107 112 T CA 1.075 63.356 62.100 0.301 0.000 1.118 112 T CB -0.581 68.444 68.868 0.262 0.000 0.889 112 T HN 0.428 nan 8.240 nan 0.000 0.506 113 H N -1.193 118.138 119.070 0.435 0.000 2.495 113 H HA 0.019 4.575 4.556 0.000 0.000 0.287 113 H C 1.906 177.436 175.328 0.337 0.000 1.033 113 H CA 1.001 57.374 56.048 0.541 0.000 1.307 113 H CB -0.096 30.000 29.762 0.557 0.000 1.401 113 H HN 0.413 nan 8.280 nan 0.000 0.555 114 Y N 2.302 122.785 120.300 0.304 0.000 2.181 114 Y HA -0.085 4.465 4.550 0.000 0.000 0.288 114 Y C -0.902 175.033 175.900 0.058 0.000 1.146 114 Y CA 0.498 58.673 58.100 0.124 0.000 1.164 114 Y CB -0.856 37.874 38.460 0.450 0.000 0.982 114 Y HN 0.110 nan 8.280 nan 0.000 0.515 115 P HA -0.168 nan 4.420 nan 0.000 0.217 115 P C 1.039 178.085 177.300 -0.424 0.000 1.150 115 P CA 1.908 64.780 63.100 -0.379 0.000 0.832 115 P CB -0.303 31.213 31.700 -0.307 0.000 0.787 116 Y N -0.634 119.594 120.300 -0.121 0.000 2.145 116 Y HA -0.166 4.383 4.550 -0.002 0.000 0.286 116 Y C 2.432 178.184 175.900 -0.247 0.000 1.145 116 Y CA 0.811 58.854 58.100 -0.095 0.000 1.148 116 Y CB -1.377 37.155 38.460 0.120 0.000 0.981 116 Y HN -0.150 nan 8.280 nan 0.000 0.507 117 I N -0.291 120.133 120.570 -0.245 0.000 2.151 117 I HA -0.294 3.875 4.170 -0.002 0.000 0.243 117 I C 2.350 178.256 176.117 -0.352 0.000 1.080 117 I CA 1.464 62.512 61.300 -0.420 0.000 1.339 117 I CB -1.366 36.216 38.000 -0.697 0.000 1.039 117 I HN 0.298 nan 8.210 nan 0.000 0.409 118 L N 1.018 121.930 121.223 -0.518 0.000 2.027 118 L HA -0.179 4.161 4.340 -0.002 0.000 0.206 118 L C 2.572 179.280 176.870 -0.271 0.000 1.074 118 L CA 1.954 56.528 54.840 -0.444 0.000 0.745 118 L CB -0.920 40.719 42.059 -0.700 0.000 0.898 118 L HN 0.150 nan 8.230 nan 0.000 0.433 119 K N -0.958 119.280 120.400 -0.271 0.000 2.032 119 K HA -0.155 4.164 4.320 -0.002 0.000 0.209 119 K C 1.927 178.480 176.600 -0.079 0.000 1.048 119 K CA 2.005 58.159 56.287 -0.220 0.000 0.927 119 K CB -0.217 32.089 32.500 -0.322 0.000 0.712 119 K HN 0.274 nan 8.250 nan 0.000 0.441 120 V N 1.764 121.676 119.914 -0.003 0.000 2.282 120 V HA -0.278 3.841 4.120 -0.002 0.000 0.249 120 V C 2.306 178.405 176.094 0.009 0.000 1.057 120 V CA 1.800 64.150 62.300 0.083 0.000 1.032 120 V CB -0.371 31.468 31.823 0.026 0.000 0.645 120 V HN 0.348 nan 8.190 nan 0.000 0.447 121 L N -0.937 120.252 121.223 -0.057 0.000 2.201 121 L HA -0.123 4.216 4.340 -0.002 0.000 0.212 121 L C 2.209 179.057 176.870 -0.037 0.000 1.105 121 L CA 1.169 55.979 54.840 -0.050 0.000 0.775 121 L CB -0.360 41.659 42.059 -0.066 0.000 0.913 121 L HN 0.318 nan 8.230 nan 0.000 0.440 122 L N -1.341 119.853 121.223 -0.049 0.000 2.313 122 L HA 0.011 4.350 4.340 -0.002 0.000 0.214 122 L C 1.216 178.078 176.870 -0.012 0.000 1.119 122 L CA -0.188 54.626 54.840 -0.043 0.000 0.809 122 L CB -0.273 41.740 42.059 -0.076 0.000 0.933 122 L HN 0.082 nan 8.230 nan 0.000 0.449 123 S N -0.184 115.531 115.700 0.025 0.000 2.558 123 S HA -0.044 4.425 4.470 -0.002 0.000 0.291 123 S C 1.359 175.973 174.600 0.023 0.000 1.306 123 S CA -0.226 58.010 58.200 0.059 0.000 1.056 123 S CB 1.350 64.628 63.200 0.131 0.000 0.836 123 S HN 0.154 nan 8.310 nan 0.000 0.504 124 S N 2.201 117.912 115.700 0.019 0.000 2.470 124 S HA 0.049 4.518 4.470 -0.002 0.000 0.225 124 S C 0.480 175.080 174.600 -0.000 0.000 1.006 124 S CA 0.447 58.651 58.200 0.005 0.000 0.934 124 S CB -0.325 62.877 63.200 0.003 0.000 0.778 124 S HN 0.908 nan 8.310 nan 0.000 0.517 125 N N -1.503 117.197 118.700 -0.001 0.000 3.227 125 N HA 0.255 4.994 4.740 -0.002 0.000 0.241 125 N C -0.024 175.472 175.510 -0.024 0.000 1.480 125 N CA -0.756 52.287 53.050 -0.012 0.000 0.886 125 N CB -0.183 38.296 38.487 -0.013 0.000 1.406 125 N HN -0.235 nan 8.380 nan 0.000 0.514 126 I N 0.191 120.741 120.570 -0.034 0.000 2.394 126 I HA -0.131 4.038 4.170 -0.002 0.000 0.251 126 I C 0.702 176.774 176.117 -0.074 0.000 1.136 126 I CA 1.138 62.405 61.300 -0.055 0.000 1.425 126 I CB -0.963 37.008 38.000 -0.048 0.000 1.079 126 I HN 0.595 nan 8.210 nan 0.000 0.425 127 D N 1.123 121.489 120.400 -0.056 0.000 2.133 127 D HA -0.214 4.425 4.640 -0.002 0.000 0.195 127 D C 2.081 178.337 176.300 -0.074 0.000 0.997 127 D CA 1.326 55.289 54.000 -0.062 0.000 0.840 127 D CB -0.082 40.694 40.800 -0.040 0.000 0.947 127 D HN 0.460 nan 8.370 nan 0.000 0.452 128 E N 0.064 120.236 120.200 -0.047 0.000 2.072 128 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 128 E C 2.353 178.890 176.600 -0.106 0.000 0.985 128 E CA 0.547 56.938 56.400 -0.013 0.000 0.801 128 E CB 0.088 29.818 29.700 0.050 0.000 0.750 128 E HN 0.082 nan 8.360 nan 0.000 0.452 129 V N 1.831 121.632 119.914 -0.188 0.000 2.332 129 V HA -0.301 3.818 4.120 -0.002 0.000 0.248 129 V C 2.117 177.798 176.094 -0.689 0.000 1.055 129 V CA 1.870 63.860 62.300 -0.516 0.000 1.038 129 V CB -0.450 31.223 31.823 -0.249 0.000 0.651 129 V HN 0.208 nan 8.190 nan 0.000 0.450 130 K N 0.276 120.461 120.400 -0.358 0.000 2.152 130 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 130 K C 2.124 178.533 176.600 -0.318 0.000 1.048 130 K CA 1.379 57.492 56.287 -0.290 0.000 0.933 130 K CB -0.582 31.811 32.500 -0.179 0.000 0.721 130 K HN 0.585 nan 8.250 nan 0.000 0.447 131 G N 0.689 109.322 108.800 -0.278 0.000 2.559 131 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.216 131 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.216 131 G C 0.921 175.751 174.900 -0.117 0.000 1.126 131 G CA 0.518 45.511 45.100 -0.178 0.000 0.778 131 G HN 0.499 nan 8.290 nan 0.000 0.543 132 Y N -1.339 118.923 120.300 -0.063 0.000 2.696 132 Y HA 0.615 5.164 4.550 -0.002 0.000 0.260 132 Y C 0.162 176.109 175.900 0.078 0.000 1.165 132 Y CA -1.894 56.246 58.100 0.067 0.000 1.189 132 Y CB -0.294 38.241 38.460 0.125 0.000 1.180 132 Y HN -0.085 nan 8.280 nan 0.000 0.538 133 I N 2.100 122.561 120.570 -0.182 0.000 2.304 133 I HA 0.189 4.358 4.170 -0.002 0.000 0.291 133 I C -1.181 174.807 176.117 -0.215 0.000 1.018 133 I CA -0.717 60.523 61.300 -0.100 0.000 1.260 133 I CB 0.598 38.513 38.000 -0.142 0.000 1.390 133 I HN 0.086 nan 8.210 nan 0.000 0.475 134 Y N 5.454 125.697 120.300 -0.095 0.000 2.402 134 Y HA 0.553 5.101 4.550 -0.002 0.000 0.332 134 Y C 0.515 176.416 175.900 0.002 0.000 0.960 134 Y CA -0.677 57.389 58.100 -0.056 0.000 1.228 134 Y CB 1.435 39.838 38.460 -0.095 0.000 1.120 134 Y HN 0.579 nan 8.280 nan 0.000 0.491 135 A N 4.229 127.093 122.820 0.074 0.000 2.309 135 A HA 0.642 4.961 4.320 -0.002 0.000 0.298 135 A C -0.006 177.631 177.584 0.088 0.000 1.165 135 A CA -0.566 51.511 52.037 0.066 0.000 0.821 135 A CB 0.466 19.473 19.000 0.012 0.000 1.102 135 A HN 0.719 nan 8.150 nan 0.000 0.500 138 V N 0.000 119.919 119.914 0.008 0.000 2.409 138 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 138 V CA 0.000 62.302 62.300 0.004 0.000 1.235 138 V CB 0.000 31.824 31.823 0.002 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556