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 1yhu_1_A DATA FIRST_RESID 3 DATA SEQUENCE AcAMLERAKV KDEWAKAYGI GAARSKFGDA LWRNVFNYAP NARDIFESVN DATA SEQUENCE SKDMASPEFK AHIARVLGGL DRVISMLDNQ ATLDADLAHL KSQHDPRTID DATA SEQUENCE PVNFVVFRKA LIATVAGTFG VCFDVPAWQG cYNIIAKGIT GSDAA 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 0.000 177.568 177.584 -0.026 0.000 1.274 3 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 3 A CB 0.000 18.992 19.000 -0.012 0.000 0.831 4 c N 3.174 121.750 118.600 -0.040 0.000 3.164 4 c HA 0.725 5.295 4.570 0.000 0.000 0.250 4 c C 0.815 174.867 174.090 -0.064 0.000 1.151 4 c CA 0.292 56.583 56.329 -0.063 0.000 1.449 4 c CB -1.249 41.215 42.510 -0.076 0.000 1.825 4 c HN 1.917 nan 8.230 nan 0.000 0.478 5 A N 4.265 127.050 122.820 -0.057 0.000 2.409 5 A HA 0.390 4.710 4.320 0.000 0.000 0.246 5 A C 1.217 178.765 177.584 -0.060 0.000 1.099 5 A CA 0.146 52.153 52.037 -0.050 0.000 0.789 5 A CB 0.127 19.103 19.000 -0.041 0.000 1.053 5 A HN 1.014 nan 8.150 nan 0.000 0.503 6 M N 0.463 120.033 119.600 -0.049 0.000 2.213 6 M HA -0.066 4.414 4.480 0.000 0.000 0.263 6 M C 1.435 177.703 176.300 -0.053 0.000 1.062 6 M CA 1.636 56.905 55.300 -0.050 0.000 1.105 6 M CB -0.863 31.715 32.600 -0.038 0.000 1.385 6 M HN 0.655 nan 8.290 nan 0.000 0.417 7 L N -0.550 120.645 121.223 -0.047 0.000 2.027 7 L HA -0.187 4.153 4.340 0.000 0.000 0.206 7 L C 2.268 179.099 176.870 -0.066 0.000 1.074 7 L CA 1.451 56.265 54.840 -0.045 0.000 0.745 7 L CB -0.947 41.092 42.059 -0.033 0.000 0.898 7 L HN 0.345 nan 8.230 nan 0.000 0.433 8 E N 0.084 120.237 120.200 -0.079 0.000 2.160 8 E HA -0.234 4.116 4.350 0.000 0.000 0.195 8 E C 2.294 178.796 176.600 -0.163 0.000 0.991 8 E CA 1.045 57.376 56.400 -0.115 0.000 0.810 8 E CB -0.083 29.552 29.700 -0.108 0.000 0.742 8 E HN 0.504 nan 8.360 nan 0.000 0.466 9 R N 0.640 121.056 120.500 -0.138 0.000 2.057 9 R HA -0.014 4.326 4.340 0.000 0.000 0.229 9 R C 2.542 178.761 176.300 -0.134 0.000 1.136 9 R CA 0.970 56.974 56.100 -0.160 0.000 0.952 9 R CB -0.465 29.762 30.300 -0.123 0.000 0.848 9 R HN 0.087 nan 8.270 nan 0.000 0.430 10 A N 1.963 124.732 122.820 -0.086 0.000 1.927 10 A HA -0.286 4.034 4.320 0.000 0.000 0.220 10 A C 2.136 179.687 177.584 -0.055 0.000 1.185 10 A CA 1.942 53.947 52.037 -0.052 0.000 0.639 10 A CB -0.469 18.512 19.000 -0.032 0.000 0.820 10 A HN 0.279 nan 8.150 nan 0.000 0.451 11 K N -0.592 119.759 120.400 -0.081 0.000 2.025 11 K HA -0.065 4.255 4.320 0.000 0.000 0.207 11 K C 1.830 178.345 176.600 -0.141 0.000 1.049 11 K CA 1.479 57.715 56.287 -0.084 0.000 0.933 11 K CB -0.260 32.183 32.500 -0.095 0.000 0.714 11 K HN 0.244 nan 8.250 nan 0.000 0.438 12 V N 2.206 121.949 119.914 -0.286 0.000 2.332 12 V HA -0.276 3.844 4.120 0.000 0.000 0.248 12 V C 2.155 178.105 176.094 -0.240 0.000 1.055 12 V CA 1.836 63.811 62.300 -0.541 0.000 1.038 12 V CB -0.477 30.838 31.823 -0.847 0.000 0.651 12 V HN 0.348 nan 8.190 nan 0.000 0.450 13 K N -0.275 120.052 120.400 -0.121 0.000 1.985 13 K HA -0.209 4.111 4.320 0.000 0.000 0.210 13 K C 2.012 178.708 176.600 0.159 0.000 1.047 13 K CA 1.727 58.043 56.287 0.049 0.000 0.932 13 K CB -0.591 31.924 32.500 0.025 0.000 0.716 13 K HN 0.375 nan 8.250 nan 0.000 0.439 14 D N 1.157 121.613 120.400 0.093 0.000 2.204 14 D HA -0.207 4.433 4.640 0.000 0.000 0.189 14 D C 1.918 178.337 176.300 0.198 0.000 1.006 14 D CA 1.577 55.654 54.000 0.128 0.000 0.855 14 D CB -0.117 40.741 40.800 0.097 0.000 0.946 14 D HN 0.317 nan 8.370 nan 0.000 0.448 15 E N -0.347 119.948 120.200 0.158 0.000 2.072 15 E HA -0.148 4.202 4.350 0.000 0.000 0.191 15 E C 2.164 178.973 176.600 0.348 0.000 0.985 15 E CA 0.410 56.867 56.400 0.095 0.000 0.801 15 E CB -0.305 29.223 29.700 -0.287 0.000 0.750 15 E HN 0.513 nan 8.360 nan 0.000 0.452 16 W N 2.010 123.518 121.300 0.346 0.000 2.318 16 W HA -0.280 4.380 4.660 0.000 0.000 0.313 16 W C 2.150 178.794 176.519 0.208 0.000 1.221 16 W CA 1.803 59.361 57.345 0.355 0.000 1.266 16 W CB -0.242 29.389 29.460 0.285 0.000 1.150 16 W HN 0.054 nan 8.180 nan 0.000 0.496 17 A N 1.212 124.089 122.820 0.095 0.000 1.859 17 A HA -0.317 4.003 4.320 0.000 0.000 0.217 17 A C 1.918 179.452 177.584 -0.084 0.000 1.198 17 A CA 2.808 54.828 52.037 -0.030 0.000 0.629 17 A CB -1.199 17.866 19.000 0.109 0.000 0.830 17 A HN 0.293 nan 8.150 nan 0.000 0.446 18 K N -0.268 120.180 120.400 0.080 0.000 2.074 18 K HA -0.087 4.233 4.320 0.000 0.000 0.209 18 K C 2.032 178.639 176.600 0.013 0.000 1.048 18 K CA 1.803 58.152 56.287 0.103 0.000 0.926 18 K CB -0.511 32.185 32.500 0.326 0.000 0.713 18 K HN 0.404 nan 8.250 nan 0.000 0.444 19 A N -0.549 122.282 122.820 0.019 0.000 1.854 19 A HA -0.147 4.173 4.320 0.000 0.000 0.214 19 A C 2.102 179.387 177.584 -0.499 0.000 1.192 19 A CA 1.415 53.378 52.037 -0.124 0.000 0.611 19 A CB -1.095 17.889 19.000 -0.027 0.000 0.832 19 A HN 0.492 nan 8.150 nan 0.000 0.442 20 Y N 1.052 120.659 120.300 -1.154 0.000 2.365 20 Y HA 0.140 4.690 4.550 0.000 0.000 0.287 20 Y C 1.451 176.961 175.900 -0.649 0.000 1.162 20 Y CA 0.966 58.235 58.100 -1.385 0.000 1.260 20 Y CB -0.961 36.414 38.460 -1.807 0.000 0.976 20 Y HN 0.687 nan 8.280 nan 0.000 0.548 21 G N -0.238 108.307 108.800 -0.426 0.000 2.698 21 G HA2 -0.284 3.676 3.960 0.000 0.000 0.233 21 G HA3 -0.284 3.676 3.960 0.000 0.000 0.233 21 G C 0.645 175.326 174.900 -0.365 0.000 1.352 21 G CA -0.022 44.886 45.100 -0.319 0.000 0.879 21 G HN 0.350 nan 8.290 nan 0.000 0.567 22 I N -0.180 120.237 120.570 -0.255 0.000 2.962 22 I HA 0.381 4.551 4.170 0.000 0.000 0.246 22 I C 2.421 178.410 176.117 -0.213 0.000 1.091 22 I CA 1.231 62.402 61.300 -0.215 0.000 1.469 22 I CB -0.395 37.528 38.000 -0.128 0.000 1.324 22 I HN 0.778 nan 8.210 nan 0.000 0.461 23 G N -0.151 108.554 108.800 -0.158 0.000 2.443 23 G HA2 0.293 4.253 3.960 0.000 0.000 0.188 23 G HA3 0.293 4.253 3.960 0.000 0.000 0.188 23 G C 1.420 176.264 174.900 -0.094 0.000 1.654 23 G CA 0.647 45.675 45.100 -0.120 0.000 0.685 23 G HN 0.279 nan 8.290 nan 0.000 0.694 24 A N 0.778 123.561 122.820 -0.061 0.000 2.066 24 A HA 0.462 4.782 4.320 0.000 0.000 0.218 24 A C 2.589 180.156 177.584 -0.027 0.000 1.157 24 A CA 1.951 53.968 52.037 -0.033 0.000 0.670 24 A CB -0.579 18.408 19.000 -0.022 0.000 0.804 24 A HN 0.939 nan 8.150 nan 0.000 0.453 25 A N 0.464 123.251 122.820 -0.054 0.000 1.933 25 A HA -0.174 4.146 4.320 0.000 0.000 0.218 25 A C 2.236 179.813 177.584 -0.012 0.000 1.175 25 A CA 1.398 53.411 52.037 -0.040 0.000 0.628 25 A CB -0.435 18.516 19.000 -0.083 0.000 0.814 25 A HN 0.572 nan 8.150 nan 0.000 0.444 26 R N -0.721 119.722 120.500 -0.096 0.000 2.073 26 R HA -0.097 4.243 4.340 0.000 0.000 0.234 26 R C 2.589 178.988 176.300 0.165 0.000 1.134 26 R CA 1.456 57.526 56.100 -0.050 0.000 0.952 26 R CB -0.776 29.336 30.300 -0.313 0.000 0.850 26 R HN 0.523 nan 8.270 nan 0.000 0.433 27 S N 1.068 116.821 115.700 0.087 0.000 2.353 27 S HA -0.221 4.249 4.470 0.000 0.000 0.222 27 S C 1.969 176.641 174.600 0.119 0.000 1.035 27 S CA 1.668 59.930 58.200 0.103 0.000 1.025 27 S CB -0.105 63.127 63.200 0.054 0.000 0.902 27 S HN 0.283 nan 8.310 nan 0.000 0.440 28 K N -0.520 119.937 120.400 0.094 0.000 2.020 28 K HA -0.195 4.125 4.320 0.000 0.000 0.212 28 K C 1.967 178.631 176.600 0.107 0.000 1.050 28 K CA 1.995 58.329 56.287 0.078 0.000 0.929 28 K CB -0.530 32.003 32.500 0.055 0.000 0.714 28 K HN 0.453 nan 8.250 nan 0.000 0.443 29 F N 0.948 120.906 119.950 0.014 0.000 2.065 29 F HA -0.171 4.356 4.527 0.000 0.000 0.298 29 F C 2.033 177.854 175.800 0.035 0.000 1.112 29 F CA 2.206 60.214 58.000 0.014 0.000 1.212 29 F CB -0.897 38.135 39.000 0.053 0.000 0.975 29 F HN 0.169 nan 8.300 nan 0.000 0.476 30 G N -0.159 108.832 108.800 0.319 0.000 2.476 30 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 30 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 30 G C 1.423 176.385 174.900 0.104 0.000 1.164 30 G CA 1.176 46.416 45.100 0.234 0.000 0.768 30 G HN 0.366 nan 8.290 nan 0.000 0.560 31 D N 0.834 121.280 120.400 0.078 0.000 2.149 31 D HA -0.050 4.590 4.640 0.000 0.000 0.198 31 D C 2.820 179.100 176.300 -0.033 0.000 0.990 31 D CA 1.202 55.239 54.000 0.062 0.000 0.839 31 D CB -0.344 40.489 40.800 0.055 0.000 0.948 31 D HN 0.314 nan 8.370 nan 0.000 0.460 32 A N 0.885 123.619 122.820 -0.143 0.000 1.855 32 A HA -0.141 4.179 4.320 0.000 0.000 0.215 32 A C 2.189 179.532 177.584 -0.400 0.000 1.191 32 A CA 1.107 52.991 52.037 -0.256 0.000 0.613 32 A CB -0.862 17.953 19.000 -0.309 0.000 0.829 32 A HN 0.249 nan 8.150 nan 0.000 0.442 33 L N -1.219 119.653 121.223 -0.584 0.000 1.971 33 L HA -0.192 4.148 4.340 0.000 0.000 0.215 33 L C 2.242 178.667 176.870 -0.742 0.000 1.072 33 L CA 2.275 56.657 54.840 -0.764 0.000 0.758 33 L CB -0.936 40.614 42.059 -0.848 0.000 0.889 33 L HN 0.582 nan 8.230 nan 0.000 0.433 34 W N 0.002 121.048 121.300 -0.424 0.000 2.402 34 W HA -0.112 4.548 4.660 0.000 0.000 0.286 34 W C 2.912 179.141 176.519 -0.484 0.000 1.221 34 W CA 1.672 58.725 57.345 -0.487 0.000 1.257 34 W CB -0.298 28.953 29.460 -0.348 0.000 1.120 34 W HN 0.179 nan 8.180 nan 0.000 0.551 35 R N 0.887 121.307 120.500 -0.132 0.000 2.091 35 R HA -0.197 4.143 4.340 0.000 0.000 0.238 35 R C 1.635 177.817 176.300 -0.197 0.000 1.136 35 R CA 2.159 58.204 56.100 -0.093 0.000 0.959 35 R CB -0.733 29.520 30.300 -0.078 0.000 0.856 35 R HN 0.292 nan 8.270 nan 0.000 0.437 36 N N -0.487 117.977 118.700 -0.393 0.000 2.084 36 N HA -0.153 4.588 4.740 0.000 0.000 0.190 36 N C 1.808 176.929 175.510 -0.649 0.000 1.030 36 N CA 1.452 54.122 53.050 -0.634 0.000 0.849 36 N CB -0.015 37.959 38.487 -0.855 0.000 1.012 36 N HN -0.001 nan 8.380 nan 0.000 0.423 37 V N 1.053 120.598 119.914 -0.616 0.000 2.282 37 V HA -0.271 3.849 4.120 0.000 0.000 0.249 37 V C 1.654 177.778 176.094 0.050 0.000 1.057 37 V CA 1.745 63.800 62.300 -0.409 0.000 1.032 37 V CB -0.719 30.713 31.823 -0.652 0.000 0.645 37 V HN 0.354 nan 8.190 nan 0.000 0.447 38 F N -0.301 119.660 119.950 0.018 0.000 2.661 38 F HA -0.004 4.523 4.527 0.000 0.000 0.298 38 F C 2.153 177.989 175.800 0.060 0.000 1.137 38 F CA 0.605 58.656 58.000 0.085 0.000 1.454 38 F CB -0.221 38.836 39.000 0.096 0.000 1.103 38 F HN 0.278 nan 8.300 nan 0.000 0.577 39 N N -0.992 117.821 118.700 0.188 0.000 2.402 39 N HA -0.097 4.643 4.740 0.000 0.000 0.174 39 N C 1.380 177.055 175.510 0.275 0.000 1.027 39 N CA 0.164 53.316 53.050 0.171 0.000 0.891 39 N CB 0.065 38.611 38.487 0.097 0.000 1.016 39 N HN 0.094 nan 8.380 nan 0.000 0.439 40 Y N 0.785 121.109 120.300 0.040 0.000 2.263 40 Y HA 0.163 4.713 4.550 0.000 0.000 0.292 40 Y C 0.958 176.895 175.900 0.060 0.000 1.130 40 Y CA -0.006 58.106 58.100 0.020 0.000 1.179 40 Y CB -0.019 38.428 38.460 -0.022 0.000 0.998 40 Y HN -0.074 nan 8.280 nan 0.000 0.532 41 A N 0.407 123.398 122.820 0.284 0.000 3.127 41 A HA 0.367 4.687 4.320 0.000 0.000 0.319 41 A C -1.847 175.867 177.584 0.216 0.000 1.104 41 A CA -0.982 51.187 52.037 0.220 0.000 0.802 41 A CB 0.279 19.420 19.000 0.236 0.000 1.193 41 A HN -0.032 nan 8.150 nan 0.000 0.479 42 P HA -0.185 nan 4.420 nan 0.000 0.220 42 P C 0.644 177.959 177.300 0.025 0.000 1.144 42 P CA 1.315 64.469 63.100 0.090 0.000 0.800 42 P CB 0.238 31.976 31.700 0.064 0.000 0.772 43 N N 0.092 118.826 118.700 0.057 0.000 2.409 43 N HA 0.015 4.755 4.740 0.000 0.000 0.179 43 N C 1.772 177.310 175.510 0.046 0.000 1.032 43 N CA 0.965 54.034 53.050 0.032 0.000 0.898 43 N CB -0.790 37.725 38.487 0.046 0.000 0.971 43 N HN 0.092 nan 8.380 nan 0.000 0.441 44 A N 0.333 123.232 122.820 0.131 0.000 2.168 44 A HA -0.038 4.282 4.320 0.000 0.000 0.215 44 A C 2.099 179.809 177.584 0.209 0.000 1.152 44 A CA 0.612 52.799 52.037 0.250 0.000 0.716 44 A CB -0.330 18.940 19.000 0.450 0.000 0.794 44 A HN 0.177 nan 8.150 nan 0.000 0.465 45 R N 0.244 120.617 120.500 -0.212 0.000 2.073 45 R HA -0.143 4.197 4.340 0.000 0.000 0.234 45 R C 1.148 177.311 176.300 -0.228 0.000 1.134 45 R CA 1.709 57.368 56.100 -0.735 0.000 0.952 45 R CB -0.296 29.451 30.300 -0.921 0.000 0.850 45 R HN 0.467 nan 8.270 nan 0.000 0.433 46 D N 0.555 120.869 120.400 -0.143 0.000 2.271 46 D HA -0.193 4.447 4.640 0.000 0.000 0.207 46 D C 1.814 178.070 176.300 -0.073 0.000 0.983 46 D CA 1.167 55.112 54.000 -0.092 0.000 0.878 46 D CB -0.112 40.647 40.800 -0.068 0.000 0.920 46 D HN 0.419 nan 8.370 nan 0.000 0.479 47 I N -0.141 120.388 120.570 -0.068 0.000 2.361 47 I HA -0.231 3.939 4.170 0.000 0.000 0.251 47 I C 1.087 176.965 176.117 -0.398 0.000 1.133 47 I CA 0.871 62.024 61.300 -0.246 0.000 1.413 47 I CB -0.204 37.567 38.000 -0.383 0.000 1.073 47 I HN -0.117 nan 8.210 nan 0.000 0.424 48 F N 1.137 121.078 119.950 -0.014 0.000 2.713 48 F HA 0.098 4.625 4.527 0.000 0.000 0.294 48 F C 1.912 177.656 175.800 -0.093 0.000 1.152 48 F CA -0.310 57.663 58.000 -0.044 0.000 1.385 48 F CB -0.682 38.361 39.000 0.072 0.000 0.981 48 F HN 0.138 nan 8.300 nan 0.000 0.514 49 E N -0.957 119.244 120.200 0.002 0.000 2.347 49 E HA -0.120 4.230 4.350 0.000 0.000 0.196 49 E C 1.569 178.161 176.600 -0.014 0.000 1.008 49 E CA 1.180 57.565 56.400 -0.025 0.000 0.852 49 E CB -0.267 29.404 29.700 -0.048 0.000 0.783 49 E HN 0.242 nan 8.360 nan 0.000 0.505 50 S N 0.821 116.507 115.700 -0.024 0.000 2.419 50 S HA -0.098 4.372 4.470 0.000 0.000 0.233 50 S C 1.629 176.231 174.600 0.003 0.000 1.016 50 S CA 1.191 59.377 58.200 -0.023 0.000 0.974 50 S CB 0.084 63.254 63.200 -0.050 0.000 0.786 50 S HN 0.452 nan 8.310 nan 0.000 0.492 51 V N -0.459 119.472 119.914 0.028 0.000 2.982 51 V HA 0.435 4.555 4.120 0.000 0.000 0.368 51 V C 0.139 176.324 176.094 0.152 0.000 1.350 51 V CA -0.674 61.674 62.300 0.080 0.000 1.251 51 V CB -1.442 30.392 31.823 0.017 0.000 1.284 51 V HN 0.542 nan 8.190 nan 0.000 0.533 52 N N 1.706 120.444 118.700 0.063 0.000 2.688 52 N HA -0.243 4.497 4.740 0.000 0.000 0.258 52 N C 1.215 176.685 175.510 -0.066 0.000 1.016 52 N CA 0.495 53.557 53.050 0.020 0.000 0.747 52 N CB -0.372 38.145 38.487 0.050 0.000 0.895 52 N HN 0.988 nan 8.380 nan 0.000 0.543 53 S N -0.748 114.854 115.700 -0.163 0.000 2.555 53 S HA -0.014 4.456 4.470 0.000 0.000 0.230 53 S C 1.662 176.050 174.600 -0.354 0.000 0.978 53 S CA 0.107 58.013 58.200 -0.490 0.000 0.934 53 S CB 0.317 63.316 63.200 -0.334 0.000 0.766 53 S HN 0.285 nan 8.310 nan 0.000 0.533 54 K N 1.733 122.017 120.400 -0.193 0.000 2.026 54 K HA -0.004 4.316 4.320 0.000 0.000 0.208 54 K C 0.363 176.894 176.600 -0.116 0.000 1.048 54 K CA 1.245 57.452 56.287 -0.133 0.000 0.929 54 K CB -0.629 31.823 32.500 -0.080 0.000 0.713 54 K HN 0.481 nan 8.250 nan 0.000 0.439 55 D N 0.311 120.653 120.400 -0.097 0.000 2.485 55 D HA 0.102 4.742 4.640 0.000 0.000 0.229 55 D C 0.562 176.833 176.300 -0.049 0.000 1.101 55 D CA -0.108 53.864 54.000 -0.047 0.000 0.906 55 D CB 0.621 41.419 40.800 -0.004 0.000 1.019 55 D HN -0.135 nan 8.370 nan 0.000 0.516 56 M N 2.586 122.145 119.600 -0.069 0.000 2.629 56 M HA -0.025 4.455 4.480 0.000 0.000 0.257 56 M C 1.167 177.587 176.300 0.200 0.000 1.071 56 M CA 0.892 56.190 55.300 -0.003 0.000 1.077 56 M CB 0.320 32.939 32.600 0.032 0.000 1.423 56 M HN 0.438 nan 8.290 nan 0.000 0.508 57 A N -1.288 121.606 122.820 0.123 0.000 2.431 57 A HA 0.275 4.595 4.320 0.000 0.000 0.239 57 A C 0.857 178.506 177.584 0.108 0.000 1.230 57 A CA 0.018 52.125 52.037 0.117 0.000 0.928 57 A CB -0.197 18.846 19.000 0.072 0.000 1.006 57 A HN 0.429 nan 8.150 nan 0.000 0.520 58 S N 0.866 116.638 115.700 0.121 0.000 2.562 58 S HA 0.243 4.713 4.470 0.000 0.000 0.281 58 S C -1.049 173.620 174.600 0.116 0.000 1.333 58 S CA -0.476 57.785 58.200 0.101 0.000 1.052 58 S CB 0.866 64.122 63.200 0.094 0.000 0.884 58 S HN 0.214 nan 8.310 nan 0.000 0.506 59 P HA -0.146 nan 4.420 nan 0.000 0.216 59 P C 0.944 178.289 177.300 0.076 0.000 1.150 59 P CA 1.313 64.452 63.100 0.065 0.000 0.837 59 P CB 0.058 31.786 31.700 0.048 0.000 0.786 60 E N -0.600 119.655 120.200 0.092 0.000 2.049 60 E HA -0.186 4.164 4.350 0.000 0.000 0.198 60 E C 1.855 178.543 176.600 0.147 0.000 1.007 60 E CA 1.254 57.716 56.400 0.103 0.000 0.809 60 E CB -1.172 28.589 29.700 0.101 0.000 0.749 60 E HN 0.230 nan 8.360 nan 0.000 0.450 61 F N 1.154 121.113 119.950 0.015 0.000 2.163 61 F HA -0.011 4.516 4.527 0.000 0.000 0.297 61 F C 1.799 177.596 175.800 -0.004 0.000 1.094 61 F CA 1.232 59.234 58.000 0.003 0.000 1.290 61 F CB 0.038 39.026 39.000 -0.019 0.000 1.017 61 F HN -0.151 nan 8.300 nan 0.000 0.483 62 K N 0.046 120.436 120.400 -0.017 0.000 2.103 62 K HA -0.190 4.130 4.320 0.000 0.000 0.207 62 K C 2.246 178.771 176.600 -0.126 0.000 1.048 62 K CA 1.180 57.409 56.287 -0.098 0.000 0.930 62 K CB -0.508 31.999 32.500 0.012 0.000 0.716 62 K HN 0.335 nan 8.250 nan 0.000 0.444 63 A N 0.898 123.686 122.820 -0.052 0.000 1.908 63 A HA -0.245 4.075 4.320 0.000 0.000 0.218 63 A C 1.948 179.494 177.584 -0.062 0.000 1.181 63 A CA 1.988 54.011 52.037 -0.023 0.000 0.627 63 A CB -0.782 18.232 19.000 0.024 0.000 0.818 63 A HN 0.421 nan 8.150 nan 0.000 0.445 64 H N 0.245 119.179 119.070 -0.225 0.000 2.270 64 H HA -0.085 4.471 4.556 0.000 0.000 0.299 64 H C 1.746 176.854 175.328 -0.366 0.000 1.077 64 H CA 2.102 57.975 56.048 -0.292 0.000 1.294 64 H CB -0.418 29.089 29.762 -0.426 0.000 1.371 64 H HN 0.401 nan 8.280 nan 0.000 0.491 65 I N 0.443 120.542 120.570 -0.786 0.000 2.145 65 I HA -0.367 3.803 4.170 0.000 0.000 0.244 65 I C 2.770 178.775 176.117 -0.186 0.000 1.075 65 I CA 1.304 62.243 61.300 -0.602 0.000 1.332 65 I CB -0.797 36.919 38.000 -0.473 0.000 1.033 65 I HN 0.473 nan 8.210 nan 0.000 0.410 66 A N 0.886 123.634 122.820 -0.121 0.000 1.892 66 A HA -0.250 4.070 4.320 0.000 0.000 0.218 66 A C 2.436 180.039 177.584 0.031 0.000 1.188 66 A CA 1.867 53.913 52.037 0.015 0.000 0.631 66 A CB -0.672 18.338 19.000 0.017 0.000 0.822 66 A HN 0.349 nan 8.150 nan 0.000 0.447 67 R N -1.136 119.343 120.500 -0.035 0.000 2.073 67 R HA -0.088 4.252 4.340 0.000 0.000 0.234 67 R C 2.211 178.523 176.300 0.020 0.000 1.134 67 R CA 1.447 57.550 56.100 0.006 0.000 0.952 67 R CB -0.818 29.488 30.300 0.010 0.000 0.850 67 R HN 0.451 nan 8.270 nan 0.000 0.433 68 V N 1.488 121.363 119.914 -0.065 0.000 2.343 68 V HA -0.199 3.921 4.120 0.000 0.000 0.247 68 V C 2.034 178.213 176.094 0.141 0.000 1.051 68 V CA 1.634 63.970 62.300 0.060 0.000 1.036 68 V CB -0.269 31.617 31.823 0.105 0.000 0.654 68 V HN 0.291 nan 8.190 nan 0.000 0.451 69 L N 0.458 121.782 121.223 0.169 0.000 2.046 69 L HA -0.065 4.275 4.340 0.000 0.000 0.208 69 L C 2.726 179.665 176.870 0.115 0.000 1.077 69 L CA 1.782 56.730 54.840 0.180 0.000 0.747 69 L CB -1.337 40.879 42.059 0.261 0.000 0.896 69 L HN 0.513 nan 8.230 nan 0.000 0.432 70 G N -0.384 108.508 108.800 0.153 0.000 2.442 70 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 70 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 70 G C 1.544 176.501 174.900 0.096 0.000 1.141 70 G CA 0.791 45.985 45.100 0.157 0.000 0.763 70 G HN 0.497 nan 8.290 nan 0.000 0.554 71 G N 0.807 109.655 108.800 0.079 0.000 2.433 71 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 71 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 71 G C 1.775 176.666 174.900 -0.015 0.000 1.186 71 G CA 0.696 45.831 45.100 0.057 0.000 0.779 71 G HN 0.388 nan 8.290 nan 0.000 0.543 72 L N 0.279 121.476 121.223 -0.044 0.000 2.021 72 L HA -0.190 4.150 4.340 0.000 0.000 0.215 72 L C 2.643 179.270 176.870 -0.405 0.000 1.074 72 L CA 1.972 56.686 54.840 -0.209 0.000 0.760 72 L CB -0.281 41.647 42.059 -0.217 0.000 0.889 72 L HN 0.270 nan 8.230 nan 0.000 0.433 73 D N -0.087 120.167 120.400 -0.243 0.000 2.078 73 D HA -0.236 4.404 4.640 0.000 0.000 0.193 73 D C 2.198 178.472 176.300 -0.044 0.000 0.990 73 D CA 1.778 55.728 54.000 -0.082 0.000 0.827 73 D CB -0.081 40.914 40.800 0.324 0.000 0.975 73 D HN 0.304 nan 8.370 nan 0.000 0.451 74 R N 0.021 120.530 120.500 0.016 0.000 2.170 74 R HA -0.101 4.239 4.340 0.000 0.000 0.242 74 R C 2.045 178.321 176.300 -0.039 0.000 1.145 74 R CA 1.489 57.598 56.100 0.014 0.000 0.984 74 R CB -0.687 29.633 30.300 0.033 0.000 0.869 74 R HN 0.161 nan 8.270 nan 0.000 0.455 75 V N 1.471 121.332 119.914 -0.087 0.000 2.273 75 V HA -0.143 3.977 4.120 0.000 0.000 0.242 75 V C 2.492 178.492 176.094 -0.157 0.000 1.035 75 V CA 1.583 63.816 62.300 -0.111 0.000 1.013 75 V CB -0.371 31.380 31.823 -0.121 0.000 0.652 75 V HN 0.255 nan 8.190 nan 0.000 0.452 76 I N 1.388 121.806 120.570 -0.253 0.000 2.118 76 I HA -0.302 3.868 4.170 0.000 0.000 0.241 76 I C 2.728 178.744 176.117 -0.169 0.000 1.070 76 I CA 2.143 63.265 61.300 -0.297 0.000 1.327 76 I CB -0.616 37.053 38.000 -0.551 0.000 1.034 76 I HN 0.512 nan 8.210 nan 0.000 0.405 77 S N 0.387 116.029 115.700 -0.097 0.000 2.440 77 S HA -0.163 4.307 4.470 0.000 0.000 0.238 77 S C 1.777 176.361 174.600 -0.028 0.000 1.010 77 S CA 1.040 59.235 58.200 -0.009 0.000 0.972 77 S CB -0.227 63.006 63.200 0.055 0.000 0.774 77 S HN 0.336 nan 8.310 nan 0.000 0.501 78 M N 0.691 120.259 119.600 -0.053 0.000 2.495 78 M HA 0.386 4.866 4.480 0.000 0.000 0.237 78 M C 1.408 177.670 176.300 -0.064 0.000 1.131 78 M CA -0.012 55.259 55.300 -0.047 0.000 1.032 78 M CB -0.945 31.629 32.600 -0.043 0.000 1.513 78 M HN 0.356 nan 8.290 nan 0.000 0.488 79 L N 1.079 122.250 121.223 -0.087 0.000 2.189 79 L HA -0.222 4.118 4.340 0.000 0.000 0.214 79 L C 1.164 177.988 176.870 -0.076 0.000 1.097 79 L CA 1.188 55.968 54.840 -0.099 0.000 0.764 79 L CB -0.515 41.463 42.059 -0.135 0.000 0.900 79 L HN 0.375 nan 8.230 nan 0.000 0.436 80 D N -1.598 118.767 120.400 -0.059 0.000 2.434 80 D HA -0.047 4.593 4.640 0.000 0.000 0.232 80 D C 0.159 176.437 176.300 -0.036 0.000 1.166 80 D CA -0.014 53.959 54.000 -0.045 0.000 0.830 80 D CB -0.570 40.209 40.800 -0.035 0.000 0.960 80 D HN 0.330 nan 8.370 nan 0.000 0.497 81 N N 0.529 119.205 118.700 -0.040 0.000 2.824 81 N HA -0.046 4.694 4.740 0.000 0.000 0.224 81 N C 0.729 176.217 175.510 -0.037 0.000 1.418 81 N CA -0.245 52.785 53.050 -0.033 0.000 0.743 81 N CB 0.459 38.930 38.487 -0.027 0.000 1.395 81 N HN -0.228 nan 8.380 nan 0.000 0.548 82 Q N 0.922 120.699 119.800 -0.038 0.000 2.082 82 Q HA -0.275 4.065 4.340 0.000 0.000 0.211 82 Q C 1.958 177.938 176.000 -0.034 0.000 1.002 82 Q CA 2.360 58.139 55.803 -0.040 0.000 0.868 82 Q CB -0.389 28.327 28.738 -0.036 0.000 0.931 82 Q HN 0.751 nan 8.270 nan 0.000 0.414 83 A N 0.587 123.390 122.820 -0.028 0.000 1.870 83 A HA -0.308 4.012 4.320 0.000 0.000 0.219 83 A C 2.366 179.935 177.584 -0.025 0.000 1.286 83 A CA 3.057 55.079 52.037 -0.024 0.000 0.682 83 A CB -1.428 17.559 19.000 -0.021 0.000 0.844 83 A HN 0.504 nan 8.150 nan 0.000 0.460 84 T N -0.175 114.364 114.554 -0.026 0.000 2.674 84 T HA -0.151 4.199 4.350 0.000 0.000 0.265 84 T C 1.862 176.544 174.700 -0.030 0.000 1.039 84 T CA 1.513 63.597 62.100 -0.027 0.000 1.150 84 T CB -0.573 68.280 68.868 -0.025 0.000 0.864 84 T HN 0.362 nan 8.240 nan 0.000 0.427 85 L N 1.984 123.185 121.223 -0.037 0.000 1.991 85 L HA -0.231 4.109 4.340 0.000 0.000 0.221 85 L C 1.965 178.810 176.870 -0.043 0.000 1.079 85 L CA 2.031 56.843 54.840 -0.047 0.000 0.778 85 L CB -0.941 41.082 42.059 -0.060 0.000 0.893 85 L HN 0.172 nan 8.230 nan 0.000 0.437 86 D N -0.461 119.915 120.400 -0.040 0.000 2.092 86 D HA -0.198 4.442 4.640 0.000 0.000 0.193 86 D C 2.136 178.423 176.300 -0.021 0.000 0.994 86 D CA 1.745 55.724 54.000 -0.036 0.000 0.828 86 D CB -0.274 40.506 40.800 -0.033 0.000 0.963 86 D HN 0.544 nan 8.370 nan 0.000 0.450 87 A N 1.063 123.875 122.820 -0.014 0.000 1.865 87 A HA -0.237 4.083 4.320 0.000 0.000 0.217 87 A C 2.035 179.634 177.584 0.024 0.000 1.191 87 A CA 2.156 54.194 52.037 0.001 0.000 0.623 87 A CB -0.652 18.342 19.000 -0.011 0.000 0.826 87 A HN 0.110 nan 8.150 nan 0.000 0.444 88 D N -0.377 120.029 120.400 0.009 0.000 2.117 88 D HA -0.083 4.557 4.640 0.000 0.000 0.198 88 D C 1.898 178.237 176.300 0.065 0.000 0.982 88 D CA 1.007 55.029 54.000 0.036 0.000 0.828 88 D CB -0.234 40.567 40.800 0.002 0.000 0.967 88 D HN 0.411 nan 8.370 nan 0.000 0.464 89 L N 0.118 121.346 121.223 0.008 0.000 2.046 89 L HA -0.155 4.185 4.340 0.000 0.000 0.208 89 L C 2.585 179.453 176.870 -0.002 0.000 1.077 89 L CA 1.238 56.065 54.840 -0.021 0.000 0.747 89 L CB -0.449 41.571 42.059 -0.066 0.000 0.896 89 L HN 0.016 nan 8.230 nan 0.000 0.432 90 A N -0.621 122.206 122.820 0.012 0.000 1.892 90 A HA -0.339 3.981 4.320 0.000 0.000 0.218 90 A C 2.093 179.712 177.584 0.058 0.000 1.188 90 A CA 2.197 54.244 52.037 0.018 0.000 0.631 90 A CB -0.913 18.101 19.000 0.022 0.000 0.822 90 A HN 0.540 nan 8.150 nan 0.000 0.447 91 H N -0.108 118.963 119.070 0.000 0.000 2.290 91 H HA -0.069 4.487 4.556 0.000 0.000 0.298 91 H C 1.776 177.134 175.328 0.051 0.000 1.087 91 H CA 2.120 58.180 56.048 0.021 0.000 1.291 91 H CB -0.356 29.418 29.762 0.020 0.000 1.369 91 H HN 0.359 nan 8.280 nan 0.000 0.492 92 L N 0.176 121.447 121.223 0.081 0.000 2.079 92 L HA -0.210 4.130 4.340 0.000 0.000 0.210 92 L C 2.702 179.641 176.870 0.115 0.000 1.081 92 L CA 1.728 56.624 54.840 0.095 0.000 0.752 92 L CB -0.421 41.685 42.059 0.078 0.000 0.896 92 L HN 0.326 nan 8.230 nan 0.000 0.433 93 K N -0.166 120.240 120.400 0.011 0.000 2.026 93 K HA -0.172 4.148 4.320 0.000 0.000 0.208 93 K C 2.257 178.867 176.600 0.016 0.000 1.048 93 K CA 1.714 57.995 56.287 -0.010 0.000 0.929 93 K CB 0.005 32.474 32.500 -0.052 0.000 0.713 93 K HN 0.138 nan 8.250 nan 0.000 0.439 94 S N 1.157 116.838 115.700 -0.032 0.000 2.387 94 S HA -0.186 4.284 4.470 0.000 0.000 0.230 94 S C 1.803 176.363 174.600 -0.066 0.000 1.035 94 S CA 1.421 59.584 58.200 -0.060 0.000 1.014 94 S CB -0.186 62.951 63.200 -0.105 0.000 0.836 94 S HN 0.419 nan 8.310 nan 0.000 0.466 95 Q N -0.661 119.094 119.800 -0.075 0.000 2.230 95 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 95 Q C 1.537 177.473 176.000 -0.106 0.000 0.963 95 Q CA 1.098 56.844 55.803 -0.095 0.000 0.866 95 Q CB -0.079 28.595 28.738 -0.106 0.000 0.931 95 Q HN 0.664 nan 8.270 nan 0.000 0.452 96 H N -0.310 118.754 119.070 -0.010 0.000 2.553 96 H HA 0.026 4.582 4.556 0.000 0.000 0.276 96 H C 1.233 176.566 175.328 0.009 0.000 0.979 96 H CA 0.380 56.448 56.048 0.034 0.000 1.268 96 H CB 0.317 30.137 29.762 0.095 0.000 1.450 96 H HN 0.108 nan 8.280 nan 0.000 0.527 97 D N 0.958 121.412 120.400 0.090 0.000 2.126 97 D HA -0.145 4.495 4.640 0.000 0.000 0.190 97 D C -0.476 175.835 176.300 0.020 0.000 1.001 97 D CA 1.507 55.528 54.000 0.035 0.000 0.841 97 D CB -1.237 39.566 40.800 0.005 0.000 0.949 97 D HN 0.398 nan 8.370 nan 0.000 0.446 98 P HA -0.073 nan 4.420 nan 0.000 0.228 98 P C 1.002 178.295 177.300 -0.012 0.000 1.151 98 P CA 0.904 63.998 63.100 -0.010 0.000 0.770 98 P CB 0.118 31.804 31.700 -0.022 0.000 0.786 99 R N 0.021 120.517 120.500 -0.006 0.000 2.299 99 R HA 0.041 4.381 4.340 0.000 0.000 0.197 99 R C 0.402 176.707 176.300 0.009 0.000 0.971 99 R CA 0.851 56.942 56.100 -0.014 0.000 1.030 99 R CB -1.309 28.972 30.300 -0.031 0.000 0.932 99 R HN 0.217 nan 8.270 nan 0.000 0.477 100 T N -1.364 113.206 114.554 0.026 0.000 3.287 100 T HA -0.221 4.129 4.350 0.000 0.000 0.428 100 T C 0.023 174.754 174.700 0.051 0.000 0.770 100 T CA 0.383 62.502 62.100 0.032 0.000 2.165 100 T CB -2.148 66.729 68.868 0.015 0.000 1.677 100 T HN 0.152 nan 8.240 nan 0.000 0.633 101 I N 1.153 121.780 120.570 0.096 0.000 2.359 101 I HA 0.347 4.517 4.170 0.000 0.000 0.294 101 I C 0.733 176.942 176.117 0.153 0.000 0.987 101 I CA -0.963 60.421 61.300 0.141 0.000 1.225 101 I CB 1.195 39.346 38.000 0.252 0.000 1.366 101 I HN 0.356 nan 8.210 nan 0.000 0.466 102 D N 9.294 129.778 120.400 0.140 0.000 2.412 102 D HA 0.036 4.676 4.640 0.000 0.000 0.257 102 D C -1.242 175.178 176.300 0.201 0.000 1.217 102 D CA -1.952 52.128 54.000 0.133 0.000 0.897 102 D CB 1.124 41.992 40.800 0.112 0.000 1.132 102 D HN 0.288 nan 8.370 nan 0.000 0.493 103 P HA -0.183 nan 4.420 nan 0.000 0.222 103 P C 1.476 178.931 177.300 0.260 0.000 1.142 103 P CA 0.499 63.714 63.100 0.192 0.000 0.788 103 P CB 0.313 32.041 31.700 0.048 0.000 0.767 104 V N 0.589 120.621 119.914 0.197 0.000 2.490 104 V HA -0.247 3.873 4.120 0.000 0.000 0.250 104 V C 2.326 178.560 176.094 0.233 0.000 1.061 104 V CA 2.070 64.481 62.300 0.184 0.000 1.064 104 V CB -1.727 30.176 31.823 0.133 0.000 0.670 104 V HN 0.193 nan 8.190 nan 0.000 0.461 105 N N -0.318 118.538 118.700 0.259 0.000 2.149 105 N HA -0.181 4.559 4.740 0.000 0.000 0.188 105 N C 1.666 177.322 175.510 0.243 0.000 1.019 105 N CA 1.284 54.482 53.050 0.247 0.000 0.857 105 N CB -0.244 38.386 38.487 0.238 0.000 0.997 105 N HN 0.403 nan 8.380 nan 0.000 0.426 106 F N 0.387 120.458 119.950 0.202 0.000 2.408 106 F HA -0.092 4.435 4.527 0.000 0.000 0.300 106 F C 1.994 177.994 175.800 0.333 0.000 1.090 106 F CA 0.517 58.664 58.000 0.244 0.000 1.427 106 F CB -0.135 38.952 39.000 0.144 0.000 1.070 106 F HN -0.107 nan 8.300 nan 0.000 0.549 107 V N -1.336 118.806 119.914 0.381 0.000 2.346 107 V HA -0.196 3.924 4.120 0.000 0.000 0.244 107 V C 2.259 178.468 176.094 0.192 0.000 1.037 107 V CA 1.178 63.642 62.300 0.274 0.000 1.029 107 V CB -0.568 31.374 31.823 0.199 0.000 0.663 107 V HN 0.092 nan 8.190 nan 0.000 0.454 108 V N -0.282 119.750 119.914 0.197 0.000 2.282 108 V HA -0.325 3.795 4.120 0.000 0.000 0.249 108 V C 2.186 178.360 176.094 0.134 0.000 1.057 108 V CA 2.604 65.011 62.300 0.179 0.000 1.032 108 V CB -0.803 31.144 31.823 0.207 0.000 0.645 108 V HN 0.513 nan 8.190 nan 0.000 0.447 109 F N 0.959 120.884 119.950 -0.042 0.000 2.043 109 F HA -0.267 4.260 4.527 0.000 0.000 0.297 109 F C 2.733 178.368 175.800 -0.274 0.000 1.121 109 F CA 2.513 60.402 58.000 -0.184 0.000 1.199 109 F CB -0.448 38.456 39.000 -0.160 0.000 0.968 109 F HN -0.058 nan 8.300 nan 0.000 0.478 110 R N 0.550 120.943 120.500 -0.178 0.000 2.134 110 R HA -0.242 4.098 4.340 0.000 0.000 0.248 110 R C 2.280 178.377 176.300 -0.338 0.000 1.143 110 R CA 2.094 57.772 56.100 -0.703 0.000 0.957 110 R CB -0.239 29.732 30.300 -0.548 0.000 0.867 110 R HN 0.188 nan 8.270 nan 0.000 0.441 111 K N 0.166 120.493 120.400 -0.121 0.000 1.978 111 K HA -0.149 4.171 4.320 0.000 0.000 0.214 111 K C 2.148 178.732 176.600 -0.027 0.000 1.049 111 K CA 1.593 57.877 56.287 -0.005 0.000 0.939 111 K CB -0.787 31.772 32.500 0.099 0.000 0.721 111 K HN 0.326 nan 8.250 nan 0.000 0.441 112 A N 1.725 124.475 122.820 -0.116 0.000 1.917 112 A HA -0.193 4.127 4.320 0.000 0.000 0.219 112 A C 2.286 179.516 177.584 -0.591 0.000 1.182 112 A CA 1.610 53.330 52.037 -0.528 0.000 0.633 112 A CB -0.679 17.846 19.000 -0.792 0.000 0.819 112 A HN 0.247 nan 8.150 nan 0.000 0.448 113 L N -0.096 120.754 121.223 -0.620 0.000 2.017 113 L HA -0.124 4.216 4.340 0.000 0.000 0.208 113 L C 2.310 178.941 176.870 -0.398 0.000 1.073 113 L CA 1.777 56.309 54.840 -0.513 0.000 0.745 113 L CB -0.418 41.409 42.059 -0.388 0.000 0.894 113 L HN 0.459 nan 8.230 nan 0.000 0.432 114 I N -0.567 119.806 120.570 -0.329 0.000 2.151 114 I HA -0.387 3.783 4.170 0.000 0.000 0.243 114 I C 2.589 178.384 176.117 -0.538 0.000 1.080 114 I CA 1.351 62.431 61.300 -0.367 0.000 1.339 114 I CB -0.710 37.210 38.000 -0.133 0.000 1.039 114 I HN 0.418 nan 8.210 nan 0.000 0.409 115 A N 0.604 123.210 122.820 -0.357 0.000 1.849 115 A HA -0.270 4.050 4.320 0.000 0.000 0.217 115 A C 2.381 179.725 177.584 -0.401 0.000 1.202 115 A CA 2.905 54.749 52.037 -0.322 0.000 0.629 115 A CB -1.364 17.509 19.000 -0.211 0.000 0.834 115 A HN 0.413 nan 8.150 nan 0.000 0.447 116 T N -0.340 113.947 114.554 -0.445 0.000 2.665 116 T HA -0.166 4.184 4.350 0.000 0.000 0.268 116 T C 1.876 176.409 174.700 -0.278 0.000 1.035 116 T CA 1.824 63.647 62.100 -0.461 0.000 1.151 116 T CB -0.610 67.812 68.868 -0.743 0.000 0.862 116 T HN 0.157 nan 8.240 nan 0.000 0.438 117 V N 1.492 121.250 119.914 -0.259 0.000 2.307 117 V HA -0.129 3.991 4.120 0.000 0.000 0.245 117 V C 2.890 178.771 176.094 -0.354 0.000 1.045 117 V CA 1.672 63.887 62.300 -0.143 0.000 1.024 117 V CB -1.221 30.374 31.823 -0.380 0.000 0.651 117 V HN 0.549 nan 8.190 nan 0.000 0.449 118 A N 0.571 122.814 122.820 -0.962 0.000 1.877 118 A HA -0.090 4.230 4.320 0.000 0.000 0.216 118 A C 2.421 179.823 177.584 -0.304 0.000 1.186 118 A CA 1.890 53.373 52.037 -0.923 0.000 0.620 118 A CB -1.308 16.885 19.000 -1.346 0.000 0.822 118 A HN 0.537 nan 8.150 nan 0.000 0.443 119 G N -1.540 107.084 108.800 -0.294 0.000 2.462 119 G HA2 -0.123 3.837 3.960 0.000 0.000 0.220 119 G HA3 -0.123 3.837 3.960 0.000 0.000 0.220 119 G C 1.463 176.317 174.900 -0.076 0.000 1.121 119 G CA 1.712 46.716 45.100 -0.161 0.000 0.758 119 G HN 0.460 nan 8.290 nan 0.000 0.559 120 T N -0.510 114.027 114.554 -0.028 0.000 3.033 120 T HA 0.108 4.458 4.350 0.000 0.000 0.248 120 T C 1.770 176.517 174.700 0.078 0.000 1.040 120 T CA 0.187 62.314 62.100 0.045 0.000 1.133 120 T CB -0.048 68.908 68.868 0.146 0.000 0.895 120 T HN 0.230 nan 8.240 nan 0.000 0.465 121 F N 1.877 121.814 119.950 -0.022 0.000 2.234 121 F HA 0.373 4.900 4.527 0.000 0.000 0.296 121 F C 1.198 177.023 175.800 0.043 0.000 1.089 121 F CA 1.222 59.244 58.000 0.037 0.000 1.343 121 F CB -0.054 39.024 39.000 0.130 0.000 1.040 121 F HN 0.320 nan 8.300 nan 0.000 0.498 122 G N -0.640 108.257 108.800 0.162 0.000 2.497 122 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 122 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 122 G C 0.212 175.250 174.900 0.230 0.000 1.288 122 G CA -0.429 44.715 45.100 0.073 0.000 0.899 122 G HN 0.792 nan 8.290 nan 0.000 0.608 123 V N -2.238 117.758 119.914 0.136 0.000 2.944 123 V HA -0.158 3.962 4.120 0.000 0.000 0.265 123 V C 2.479 178.717 176.094 0.240 0.000 1.125 123 V CA 2.574 64.970 62.300 0.160 0.000 1.145 123 V CB -1.540 30.338 31.823 0.091 0.000 0.725 123 V HN 1.216 nan 8.190 nan 0.000 0.510 124 C N -0.696 118.804 119.300 0.335 0.000 2.481 124 C HA 0.245 4.706 4.460 0.000 0.000 0.275 124 C C 1.413 176.654 174.990 0.418 0.000 1.419 124 C CA -0.867 58.390 59.018 0.398 0.000 1.773 124 C CB -1.810 26.243 27.740 0.521 0.000 1.862 124 C HN 0.640 nan 8.230 nan 0.000 0.530 125 F N 3.205 123.340 119.950 0.308 0.000 2.579 125 F HA -0.025 4.502 4.527 0.000 0.000 0.397 125 F C 0.617 176.456 175.800 0.065 0.000 1.027 125 F CA 0.609 58.630 58.000 0.036 0.000 1.217 125 F CB 0.269 39.270 39.000 0.001 0.000 0.986 125 F HN 0.180 nan 8.300 nan 0.000 0.551 126 D N 6.988 127.097 120.400 -0.485 0.000 2.494 126 D HA 0.084 4.724 4.640 0.000 0.000 0.217 126 D C 1.130 177.212 176.300 -0.365 0.000 1.153 126 D CA -0.089 53.753 54.000 -0.264 0.000 0.954 126 D CB 0.718 41.429 40.800 -0.148 0.000 1.034 126 D HN 0.443 nan 8.370 nan 0.000 0.518 127 V N 5.682 125.503 119.914 -0.155 0.000 2.231 127 V HA -0.203 3.917 4.120 0.000 0.000 0.250 127 V C -0.440 175.704 176.094 0.083 0.000 1.058 127 V CA 2.079 64.425 62.300 0.077 0.000 1.022 127 V CB -1.293 30.656 31.823 0.210 0.000 0.640 127 V HN 0.563 nan 8.190 nan 0.000 0.445 128 P HA -0.190 nan 4.420 nan 0.000 0.215 128 P C 1.633 178.948 177.300 0.025 0.000 1.157 128 P CA 2.436 65.564 63.100 0.046 0.000 0.868 128 P CB -0.148 31.568 31.700 0.026 0.000 0.788 129 A N -0.995 121.808 122.820 -0.029 0.000 1.940 129 A HA -0.163 4.157 4.320 0.000 0.000 0.219 129 A C 2.248 179.758 177.584 -0.124 0.000 1.176 129 A CA 1.497 53.477 52.037 -0.096 0.000 0.631 129 A CB -1.890 17.017 19.000 -0.155 0.000 0.814 129 A HN 0.188 nan 8.150 nan 0.000 0.446 130 W N 0.018 121.216 121.300 -0.170 0.000 2.379 130 W HA -0.124 4.537 4.660 0.000 0.000 0.307 130 W C 2.767 179.329 176.519 0.071 0.000 1.200 130 W CA 1.665 58.966 57.345 -0.074 0.000 1.297 130 W CB -0.378 29.007 29.460 -0.125 0.000 1.140 130 W HN 0.425 nan 8.180 nan 0.000 0.507 131 Q N -0.560 119.418 119.800 0.298 0.000 2.096 131 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 131 Q C 2.451 178.571 176.000 0.200 0.000 0.982 131 Q CA 1.555 57.511 55.803 0.254 0.000 0.850 131 Q CB -0.990 27.856 28.738 0.180 0.000 0.901 131 Q HN 0.415 nan 8.270 nan 0.000 0.422 132 G N 0.655 109.516 108.800 0.102 0.000 2.480 132 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 132 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 132 G C 1.483 176.393 174.900 0.017 0.000 1.200 132 G CA 1.124 46.251 45.100 0.045 0.000 0.782 132 G HN 0.413 nan 8.290 nan 0.000 0.554 133 c N -0.612 117.963 118.600 -0.042 0.000 2.432 133 c HA 0.053 4.623 4.570 0.000 0.000 0.280 133 c C 2.385 176.437 174.090 -0.062 0.000 1.353 133 c CA 0.446 56.711 56.329 -0.107 0.000 1.766 133 c CB -1.254 41.116 42.510 -0.234 0.000 1.924 133 c HN 0.542 nan 8.230 nan 0.000 0.509 134 Y N 3.047 123.325 120.300 -0.036 0.000 2.181 134 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 134 Y C 2.155 178.084 175.900 0.047 0.000 1.146 134 Y CA 1.828 59.961 58.100 0.053 0.000 1.164 134 Y CB -0.586 37.995 38.460 0.202 0.000 0.982 134 Y HN 0.262 nan 8.280 nan 0.000 0.515 135 N N 0.602 119.324 118.700 0.037 0.000 2.166 135 N HA -0.178 4.562 4.740 0.000 0.000 0.186 135 N C 1.780 177.198 175.510 -0.153 0.000 1.019 135 N CA 1.574 54.594 53.050 -0.050 0.000 0.856 135 N CB -0.404 38.123 38.487 0.066 0.000 0.993 135 N HN 0.346 nan 8.380 nan 0.000 0.426 136 I N 1.190 121.683 120.570 -0.129 0.000 2.248 136 I HA -0.221 3.949 4.170 0.000 0.000 0.248 136 I C 2.028 178.033 176.117 -0.187 0.000 1.107 136 I CA 0.946 62.165 61.300 -0.135 0.000 1.373 136 I CB -0.866 37.063 38.000 -0.120 0.000 1.055 136 I HN 0.129 nan 8.210 nan 0.000 0.418 137 I N 0.480 120.891 120.570 -0.264 0.000 2.277 137 I HA -0.175 3.995 4.170 0.000 0.000 0.243 137 I C 2.750 178.663 176.117 -0.341 0.000 1.094 137 I CA 1.076 62.200 61.300 -0.294 0.000 1.393 137 I CB -0.517 37.286 38.000 -0.328 0.000 1.078 137 I HN 0.079 nan 8.210 nan 0.000 0.417 138 A N 1.159 123.691 122.820 -0.479 0.000 1.883 138 A HA -0.302 4.018 4.320 0.000 0.000 0.217 138 A C 2.266 179.658 177.584 -0.320 0.000 1.186 138 A CA 2.310 54.115 52.037 -0.385 0.000 0.624 138 A CB -0.547 18.286 19.000 -0.278 0.000 0.822 138 A HN 0.279 nan 8.150 nan 0.000 0.444 139 K N -0.105 120.158 120.400 -0.227 0.000 2.001 139 K HA -0.100 4.220 4.320 0.000 0.000 0.214 139 K C 1.967 178.454 176.600 -0.189 0.000 1.050 139 K CA 2.205 58.387 56.287 -0.175 0.000 0.934 139 K CB -1.290 31.137 32.500 -0.121 0.000 0.718 139 K HN 0.295 nan 8.250 nan 0.000 0.443 140 G N 0.579 109.272 108.800 -0.178 0.000 2.469 140 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 140 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 140 G C 1.609 176.401 174.900 -0.180 0.000 1.136 140 G CA 1.309 46.318 45.100 -0.153 0.000 0.759 140 G HN 0.398 nan 8.290 nan 0.000 0.562 141 I N 0.651 121.064 120.570 -0.262 0.000 2.584 141 I HA 0.031 4.201 4.170 0.000 0.000 0.255 141 I C 1.481 177.362 176.117 -0.394 0.000 1.145 141 I CA 1.439 62.545 61.300 -0.324 0.000 1.462 141 I CB 0.219 37.966 38.000 -0.422 0.000 1.102 141 I HN 0.273 nan 8.210 nan 0.000 0.433 142 T N -1.867 112.420 114.554 -0.445 0.000 3.823 142 T HA 0.314 4.664 4.350 0.000 0.000 0.261 142 T C 0.760 175.315 174.700 -0.241 0.000 0.983 142 T CA -0.420 61.446 62.100 -0.390 0.000 1.151 142 T CB -0.021 68.467 68.868 -0.632 0.000 1.062 142 T HN 0.272 nan 8.240 nan 0.000 0.542 143 G N 1.354 110.049 108.800 -0.175 0.000 2.629 143 G HA2 0.043 4.003 3.960 0.000 0.000 0.332 143 G HA3 0.043 4.003 3.960 0.000 0.000 0.332 143 G C 0.287 175.130 174.900 -0.095 0.000 0.255 143 G CA 0.722 45.751 45.100 -0.118 0.000 1.157 143 G HN 0.631 nan 8.290 nan 0.000 0.437 144 S N 0.245 115.890 115.700 -0.093 0.000 4.400 144 S HA 0.284 4.754 4.470 0.000 0.000 0.209 144 S C 1.889 176.469 174.600 -0.033 0.000 1.056 144 S CA 0.346 58.512 58.200 -0.057 0.000 1.814 144 S CB 0.319 63.487 63.200 -0.054 0.000 0.808 144 S HN 0.640 nan 8.310 nan 0.000 0.749 145 D N 1.456 121.849 120.400 -0.013 0.000 2.096 145 D HA -0.018 4.622 4.640 0.000 0.000 0.200 145 D C 0.918 177.214 176.300 -0.007 0.000 0.980 145 D CA 1.574 55.574 54.000 -0.001 0.000 0.860 145 D CB -0.148 40.664 40.800 0.019 0.000 1.005 145 D HN 0.456 nan 8.370 nan 0.000 0.449 146 A N -0.261 122.559 122.820 -0.001 0.000 2.653 146 A HA 0.619 4.939 4.320 0.000 0.000 0.231 146 A C 0.231 177.814 177.584 -0.002 0.000 1.146 146 A CA 0.387 52.420 52.037 -0.007 0.000 1.024 146 A CB 0.636 19.640 19.000 0.006 0.000 1.202 146 A HN 0.631 nan 8.150 nan 0.000 0.543 147 A N 0.000 122.826 122.820 0.011 0.000 2.254 147 A HA 0.000 4.320 4.320 0.000 0.000 0.244 147 A CA 0.000 52.062 52.037 0.043 0.000 0.836 147 A CB 0.000 19.093 19.000 0.154 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486