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 2wja_1_B DATA FIRST_RESID 5 DATA SEQUENCE MFDSILVICT GNICRSPIGE RLLRRLLPSK KINSAGVGAL VDHAADESAI DATA SEQUENCE RVXXXXXLCL KGHRGTKFTS ALARQYDLLL VMEYSHLEQI SRIAPEARGK DATA SEQUENCE TMLFGHWLDS KEIPDPYRMS DEAFDSVYQL LEQASKRWAE KLG 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.010 176.300 -0.482 0.000 1.140 5 M CA 0.000 55.143 55.300 -0.262 0.000 0.988 5 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 6 F N 2.165 122.136 119.950 0.035 0.000 2.523 6 F HA 0.264 4.791 4.527 -0.001 0.000 0.322 6 F C 0.234 176.056 175.800 0.037 0.000 1.361 6 F CA -0.873 57.151 58.000 0.039 0.000 1.151 6 F CB 0.042 39.074 39.000 0.053 0.000 1.391 6 F HN 0.418 nan 8.300 nan 0.000 0.566 7 D N -1.398 119.079 120.400 0.128 0.000 2.350 7 D HA 0.048 4.688 4.640 0.000 0.000 0.213 7 D C 0.404 176.765 176.300 0.103 0.000 1.031 7 D CA 0.330 54.387 54.000 0.095 0.000 0.861 7 D CB 0.105 40.929 40.800 0.040 0.000 0.926 7 D HN 0.168 nan 8.370 nan 0.000 0.520 8 S N -0.133 115.650 115.700 0.138 0.000 2.532 8 S HA 0.688 5.158 4.470 0.000 0.000 0.299 8 S C -0.628 174.147 174.600 0.292 0.000 1.105 8 S CA -0.963 57.354 58.200 0.194 0.000 1.018 8 S CB 1.358 64.606 63.200 0.079 0.000 1.021 8 S HN 0.145 nan 8.310 nan 0.000 0.483 9 I N 2.653 123.392 120.570 0.282 0.000 2.582 9 I HA 0.452 4.622 4.170 0.000 0.000 0.292 9 I C -1.452 174.615 176.117 -0.082 0.000 1.066 9 I CA -0.999 60.359 61.300 0.096 0.000 1.053 9 I CB 2.169 40.146 38.000 -0.038 0.000 1.241 9 I HN 0.547 nan 8.210 nan 0.000 0.421 10 L N 7.512 128.580 121.223 -0.257 0.000 2.324 10 L HA 0.473 4.813 4.340 0.000 0.000 0.274 10 L C -0.571 176.147 176.870 -0.253 0.000 1.012 10 L CA -0.433 54.124 54.840 -0.471 0.000 0.859 10 L CB 1.342 42.995 42.059 -0.677 0.000 1.224 10 L HN 0.286 nan 8.230 nan 0.000 0.429 11 V N 6.328 126.126 119.914 -0.193 0.000 2.614 11 V HA 0.343 4.463 4.120 0.000 0.000 0.291 11 V C 0.356 176.324 176.094 -0.210 0.000 1.049 11 V CA 0.018 62.226 62.300 -0.154 0.000 1.038 11 V CB 1.027 32.784 31.823 -0.110 0.000 0.980 11 V HN 0.570 nan 8.190 nan 0.000 0.481 12 I N 4.831 125.236 120.570 -0.275 0.000 2.533 12 I HA 0.554 4.724 4.170 0.000 0.000 0.290 12 I C 0.192 176.001 176.117 -0.512 0.000 1.056 12 I CA -0.336 60.748 61.300 -0.360 0.000 1.057 12 I CB 1.828 39.557 38.000 -0.451 0.000 1.240 12 I HN 0.923 nan 8.210 nan 0.000 0.423 13 C N 1.740 120.765 119.300 -0.457 0.000 3.955 13 C HA 0.611 5.071 4.460 0.000 0.000 0.320 13 C C 1.362 176.181 174.990 -0.285 0.000 4.237 13 C CA 0.017 58.721 59.018 -0.522 0.000 1.624 13 C CB 1.291 28.861 27.740 -0.283 0.000 4.845 13 C HN 0.731 nan 8.230 nan 0.000 0.538 14 T N 0.583 115.119 114.554 -0.030 0.000 3.115 14 T HA 0.249 4.599 4.350 0.000 0.000 0.235 14 T C 1.781 176.444 174.700 -0.062 0.000 0.999 14 T CA 1.246 63.371 62.100 0.043 0.000 1.276 14 T CB -1.015 67.893 68.868 0.068 0.000 0.967 14 T HN 0.966 nan 8.240 nan 0.000 0.420 15 G N 0.677 109.398 108.800 -0.132 0.000 2.623 15 G HA2 -0.031 3.929 3.960 0.000 0.000 0.214 15 G HA3 -0.031 3.929 3.960 0.000 0.000 0.214 15 G C 0.560 175.390 174.900 -0.117 0.000 1.138 15 G CA 0.370 45.356 45.100 -0.190 0.000 0.794 15 G HN 0.709 nan 8.290 nan 0.000 0.535 16 N N -0.404 118.246 118.700 -0.083 0.000 2.725 16 N HA -0.201 4.539 4.740 0.000 0.000 0.249 16 N C 1.035 176.615 175.510 0.116 0.000 1.103 16 N CA 0.771 53.825 53.050 0.006 0.000 0.707 16 N CB -0.764 37.749 38.487 0.045 0.000 1.043 16 N HN 0.632 nan 8.380 nan 0.000 0.553 17 I N -5.398 115.170 120.570 -0.004 0.000 4.526 17 I HA 0.277 4.447 4.170 0.000 0.000 0.330 17 I C 1.175 177.284 176.117 -0.014 0.000 1.323 17 I CA -0.477 60.843 61.300 0.033 0.000 1.218 17 I CB 0.240 38.269 38.000 0.049 0.000 1.233 17 I HN 0.092 nan 8.210 nan 0.000 0.430 18 C N 1.064 120.338 119.300 -0.044 0.000 3.215 18 C HA 0.344 4.804 4.460 0.000 0.000 0.208 18 C C 2.598 177.538 174.990 -0.083 0.000 2.291 18 C CA 0.167 59.191 59.018 0.009 0.000 1.285 18 C CB -0.375 27.385 27.740 0.033 0.000 1.320 18 C HN 0.338 nan 8.230 nan 0.000 0.759 19 R N 2.330 122.743 120.500 -0.145 0.000 2.070 19 R HA -0.118 4.222 4.340 0.000 0.000 0.227 19 R C 2.433 178.556 176.300 -0.296 0.000 1.147 19 R CA 2.095 58.062 56.100 -0.222 0.000 0.924 19 R CB -0.751 29.402 30.300 -0.244 0.000 0.827 19 R HN 0.702 nan 8.270 nan 0.000 0.431 20 S N 0.631 116.154 115.700 -0.296 0.000 2.400 20 S HA -0.048 4.422 4.470 0.000 0.000 0.232 20 S C -1.034 173.422 174.600 -0.240 0.000 1.025 20 S CA 0.952 58.970 58.200 -0.304 0.000 0.993 20 S CB -1.144 61.912 63.200 -0.240 0.000 0.808 20 S HN 0.099 nan 8.310 nan 0.000 0.478 21 P HA -0.032 nan 4.420 nan 0.000 0.215 21 P C 1.526 178.694 177.300 -0.219 0.000 1.153 21 P CA 0.848 63.711 63.100 -0.395 0.000 0.853 21 P CB -0.130 31.119 31.700 -0.750 0.000 0.788 22 I N -0.543 119.921 120.570 -0.176 0.000 2.133 22 I HA -0.116 4.054 4.170 0.000 0.000 0.238 22 I C 2.518 178.570 176.117 -0.108 0.000 1.074 22 I CA 2.141 63.387 61.300 -0.091 0.000 1.342 22 I CB -2.269 35.704 38.000 -0.045 0.000 1.053 22 I HN 0.019 nan 8.210 nan 0.000 0.404 23 G N 0.699 109.362 108.800 -0.229 0.000 2.469 23 G HA2 -0.322 3.638 3.960 0.000 0.000 0.219 23 G HA3 -0.322 3.638 3.960 0.000 0.000 0.219 23 G C 1.582 176.505 174.900 0.039 0.000 1.150 23 G CA 1.056 46.046 45.100 -0.182 0.000 0.763 23 G HN 0.560 nan 8.290 nan 0.000 0.561 24 E N 0.557 120.732 120.200 -0.042 0.000 2.049 24 E HA -0.215 4.135 4.350 0.000 0.000 0.198 24 E C 2.496 179.121 176.600 0.041 0.000 1.007 24 E CA 1.076 57.484 56.400 0.012 0.000 0.809 24 E CB -0.188 29.506 29.700 -0.009 0.000 0.749 24 E HN 0.445 nan 8.360 nan 0.000 0.450 25 R N -0.057 120.458 120.500 0.026 0.000 2.276 25 R HA 0.076 4.417 4.340 0.000 0.000 0.203 25 R C 2.415 178.750 176.300 0.058 0.000 1.017 25 R CA 0.153 56.280 56.100 0.045 0.000 1.010 25 R CB 0.032 30.357 30.300 0.042 0.000 0.900 25 R HN 0.291 nan 8.270 nan 0.000 0.469 26 L N -0.018 121.242 121.223 0.061 0.000 1.993 26 L HA -0.159 4.181 4.340 0.000 0.000 0.206 26 L C 1.857 178.778 176.870 0.084 0.000 1.074 26 L CA 0.980 55.863 54.840 0.073 0.000 0.746 26 L CB -0.412 41.694 42.059 0.078 0.000 0.896 26 L HN 0.101 nan 8.230 nan 0.000 0.435 27 L N -0.061 121.224 121.223 0.103 0.000 2.079 27 L HA -0.217 4.123 4.340 0.000 0.000 0.210 27 L C 2.655 179.562 176.870 0.062 0.000 1.081 27 L CA 1.585 56.469 54.840 0.074 0.000 0.752 27 L CB -0.891 41.197 42.059 0.049 0.000 0.896 27 L HN 0.205 nan 8.230 nan 0.000 0.433 28 R N 0.524 121.062 120.500 0.063 0.000 2.127 28 R HA -0.172 4.168 4.340 0.000 0.000 0.238 28 R C 2.052 178.386 176.300 0.056 0.000 1.134 28 R CA 1.545 57.680 56.100 0.058 0.000 0.975 28 R CB -0.064 30.271 30.300 0.059 0.000 0.865 28 R HN 0.489 nan 8.270 nan 0.000 0.447 29 R N -0.637 119.898 120.500 0.058 0.000 2.359 29 R HA 0.086 4.426 4.340 0.000 0.000 0.231 29 R C 0.763 177.096 176.300 0.054 0.000 0.913 29 R CA 0.082 56.215 56.100 0.055 0.000 1.075 29 R CB 0.339 30.673 30.300 0.057 0.000 1.087 29 R HN 0.143 nan 8.270 nan 0.000 0.515 30 L N -0.061 121.197 121.223 0.057 0.000 2.500 30 L HA 0.262 4.602 4.340 0.000 0.000 0.219 30 L C 0.280 177.184 176.870 0.056 0.000 1.057 30 L CA 0.627 55.501 54.840 0.057 0.000 0.854 30 L CB 0.468 42.566 42.059 0.065 0.000 1.078 30 L HN 0.154 nan 8.230 nan 0.000 0.480 31 L N 0.859 122.116 121.223 0.057 0.000 2.709 31 L HA 0.335 4.675 4.340 0.000 0.000 0.236 31 L C -1.629 175.273 176.870 0.053 0.000 1.266 31 L CA -1.025 53.849 54.840 0.057 0.000 0.987 31 L CB 0.082 42.178 42.059 0.062 0.000 1.306 31 L HN -0.010 nan 8.230 nan 0.000 0.467 32 P HA -0.112 nan 4.420 nan 0.000 0.223 32 P C 1.445 178.771 177.300 0.042 0.000 1.144 32 P CA 1.002 64.129 63.100 0.044 0.000 0.783 32 P CB 0.396 32.119 31.700 0.039 0.000 0.771 33 S N -2.917 112.809 115.700 0.043 0.000 2.517 33 S HA 0.144 4.614 4.470 0.000 0.000 0.214 33 S C 0.811 175.439 174.600 0.045 0.000 0.991 33 S CA -0.110 58.114 58.200 0.040 0.000 0.906 33 S CB -0.269 62.953 63.200 0.037 0.000 0.789 33 S HN 0.055 nan 8.310 nan 0.000 0.513 34 K N 1.625 122.058 120.400 0.055 0.000 2.087 34 K HA 0.321 4.641 4.320 0.000 0.000 0.255 34 K C -0.397 176.246 176.600 0.073 0.000 0.988 34 K CA -0.587 55.739 56.287 0.065 0.000 0.915 34 K CB 0.917 33.463 32.500 0.077 0.000 1.043 34 K HN 0.067 nan 8.250 nan 0.000 0.457 35 K N 3.558 124.009 120.400 0.086 0.000 2.250 35 K HA 0.129 4.449 4.320 0.000 0.000 0.285 35 K C -0.821 175.887 176.600 0.179 0.000 1.097 35 K CA -0.279 56.076 56.287 0.113 0.000 0.913 35 K CB 0.224 32.774 32.500 0.083 0.000 1.179 35 K HN 0.389 nan 8.250 nan 0.000 0.462 36 I N 3.979 124.632 120.570 0.138 0.000 2.355 36 I HA 0.330 4.500 4.170 0.000 0.000 0.288 36 I C -0.353 175.821 176.117 0.094 0.000 0.999 36 I CA -0.796 60.568 61.300 0.106 0.000 1.163 36 I CB 0.961 38.999 38.000 0.063 0.000 1.316 36 I HN 0.603 nan 8.210 nan 0.000 0.454 37 N N 3.426 122.150 118.700 0.041 0.000 2.761 37 N HA 0.644 5.384 4.740 0.000 0.000 0.283 37 N C -0.606 174.846 175.510 -0.096 0.000 1.377 37 N CA -0.505 52.547 53.050 0.004 0.000 0.791 37 N CB 2.234 40.766 38.487 0.075 0.000 1.540 37 N HN 0.638 nan 8.380 nan 0.000 0.539 38 S N -1.328 114.345 115.700 -0.045 0.000 2.627 38 S HA 0.962 5.432 4.470 0.000 0.000 0.283 38 S C -1.181 173.408 174.600 -0.019 0.000 1.127 38 S CA -0.696 57.473 58.200 -0.050 0.000 0.863 38 S CB 2.204 65.411 63.200 0.011 0.000 1.121 38 S HN 0.822 nan 8.310 nan 0.000 0.479 39 A N 0.091 122.895 122.820 -0.028 0.000 2.599 39 A HA 0.944 5.264 4.320 0.000 0.000 0.290 39 A C -0.322 177.251 177.584 -0.018 0.000 1.101 39 A CA -0.472 51.580 52.037 0.025 0.000 0.674 39 A CB 0.942 20.021 19.000 0.132 0.000 1.277 39 A HN 1.825 nan 8.150 nan 0.000 0.419 40 G N -0.953 107.859 108.800 0.019 0.000 2.542 40 G HA2 0.534 4.494 3.960 0.000 0.000 0.311 40 G HA3 0.534 4.494 3.960 0.000 0.000 0.311 40 G C 0.216 175.138 174.900 0.037 0.000 1.298 40 G CA -0.049 45.035 45.100 -0.026 0.000 0.973 40 G HN 1.002 nan 8.290 nan 0.000 0.487 41 V N 1.344 121.261 119.914 0.006 0.000 2.719 41 V HA 0.152 4.272 4.120 0.000 0.000 0.252 41 V C 1.838 177.965 176.094 0.055 0.000 1.065 41 V CA 1.753 64.090 62.300 0.061 0.000 1.086 41 V CB 0.149 32.007 31.823 0.058 0.000 0.700 41 V HN 0.843 nan 8.190 nan 0.000 0.467 42 G N -0.055 108.759 108.800 0.022 0.000 4.959 42 G HA2 0.579 4.539 3.960 0.000 0.000 0.297 42 G HA3 0.579 4.539 3.960 0.000 0.000 0.297 42 G C 0.078 174.955 174.900 -0.038 0.000 1.351 42 G CA 0.383 45.481 45.100 -0.003 0.000 1.016 42 G HN 0.430 nan 8.290 nan 0.000 0.592 43 A N 0.492 123.297 122.820 -0.025 0.000 2.462 43 A HA 0.554 4.874 4.320 0.000 0.000 0.243 43 A C 0.482 178.014 177.584 -0.087 0.000 1.076 43 A CA -0.167 51.840 52.037 -0.050 0.000 0.773 43 A CB 0.333 19.326 19.000 -0.012 0.000 1.010 43 A HN 0.509 nan 8.150 nan 0.000 0.493 44 L N 3.706 124.837 121.223 -0.152 0.000 2.404 44 L HA 0.131 4.471 4.340 0.000 0.000 0.277 44 L C -0.231 176.592 176.870 -0.078 0.000 1.184 44 L CA -0.535 54.139 54.840 -0.276 0.000 1.013 44 L CB -0.249 41.458 42.059 -0.587 0.000 1.318 44 L HN 0.455 nan 8.230 nan 0.000 0.435 45 V N 3.309 123.228 119.914 0.009 0.000 2.617 45 V HA -0.093 4.028 4.120 0.000 0.000 0.304 45 V C 0.831 177.023 176.094 0.164 0.000 1.040 45 V CA 0.544 62.883 62.300 0.065 0.000 1.149 45 V CB 0.482 32.330 31.823 0.041 0.000 0.914 45 V HN 0.854 nan 8.190 nan 0.000 0.487 46 D N 0.420 120.871 120.400 0.084 0.000 2.946 46 D HA -0.170 4.470 4.640 0.000 0.000 0.202 46 D C 0.460 176.793 176.300 0.054 0.000 1.068 46 D CA 1.187 55.215 54.000 0.048 0.000 1.011 46 D CB -1.101 39.715 40.800 0.027 0.000 1.105 46 D HN 0.843 nan 8.370 nan 0.000 0.425 47 H N -0.204 118.858 119.070 -0.013 0.000 2.562 47 H HA 0.554 5.110 4.556 0.000 0.000 0.352 47 H C 0.804 176.154 175.328 0.036 0.000 1.125 47 H CA 0.230 56.287 56.048 0.015 0.000 1.379 47 H CB 1.136 30.912 29.762 0.024 0.000 1.464 47 H HN 0.135 nan 8.280 nan 0.000 0.563 48 A N 1.994 124.891 122.820 0.128 0.000 2.332 48 A HA 0.483 4.803 4.320 0.000 0.000 0.258 48 A C 0.290 177.995 177.584 0.201 0.000 1.087 48 A CA -0.181 51.942 52.037 0.143 0.000 0.802 48 A CB 0.138 19.186 19.000 0.081 0.000 1.042 48 A HN 0.829 nan 8.150 nan 0.000 0.489 49 A N 1.010 123.962 122.820 0.221 0.000 2.520 49 A HA 0.335 4.655 4.320 0.000 0.000 0.235 49 A C 0.433 178.089 177.584 0.121 0.000 1.065 49 A CA 0.125 52.249 52.037 0.145 0.000 0.764 49 A CB -0.217 18.807 19.000 0.041 0.000 1.002 49 A HN 0.913 nan 8.150 nan 0.000 0.502 50 D N 1.274 121.755 120.400 0.136 0.000 2.525 50 D HA -0.048 4.592 4.640 0.000 0.000 0.235 50 D C 1.327 177.674 176.300 0.079 0.000 1.137 50 D CA 0.281 54.380 54.000 0.165 0.000 0.868 50 D CB 0.539 41.511 40.800 0.286 0.000 1.180 50 D HN 0.542 nan 8.370 nan 0.000 0.465 51 E N 2.055 122.281 120.200 0.043 0.000 2.086 51 E HA -0.208 4.142 4.350 0.000 0.000 0.205 51 E C 1.969 178.501 176.600 -0.113 0.000 1.027 51 E CA 1.538 57.923 56.400 -0.026 0.000 0.830 51 E CB -0.378 29.300 29.700 -0.035 0.000 0.751 51 E HN 0.475 nan 8.360 nan 0.000 0.456 52 S N 1.060 116.613 115.700 -0.246 0.000 2.368 52 S HA -0.134 4.337 4.470 0.000 0.000 0.225 52 S C 2.165 176.507 174.600 -0.430 0.000 1.030 52 S CA 1.110 58.962 58.200 -0.581 0.000 0.999 52 S CB -0.303 62.083 63.200 -1.357 0.000 0.844 52 S HN 0.446 nan 8.310 nan 0.000 0.459 53 A N 1.770 124.535 122.820 -0.091 0.000 1.883 53 A HA -0.090 4.230 4.320 0.000 0.000 0.217 53 A C 2.074 179.706 177.584 0.079 0.000 1.186 53 A CA 1.393 53.554 52.037 0.206 0.000 0.624 53 A CB -0.827 18.328 19.000 0.259 0.000 0.822 53 A HN 0.499 nan 8.150 nan 0.000 0.444 54 I N -0.857 119.726 120.570 0.021 0.000 2.361 54 I HA -0.182 3.988 4.170 0.000 0.000 0.251 54 I C 1.136 177.241 176.117 -0.020 0.000 1.133 54 I CA 0.748 62.053 61.300 0.008 0.000 1.413 54 I CB -0.282 37.722 38.000 0.006 0.000 1.073 54 I HN 0.194 nan 8.210 nan 0.000 0.424 55 R N 1.323 121.786 120.500 -0.061 0.000 4.113 55 R HA 0.271 4.611 4.340 0.000 0.000 0.179 55 R C -0.649 175.598 176.300 -0.087 0.000 1.781 55 R CA 0.047 56.098 56.100 -0.081 0.000 1.402 55 R CB -0.051 30.178 30.300 -0.119 0.000 1.375 55 R HN 0.123 nan 8.270 nan 0.000 0.786 63 C N 0.291 119.622 119.300 0.053 0.000 2.493 63 C HA 0.742 5.202 4.460 0.000 0.000 0.326 63 C C 1.328 176.347 174.990 0.048 0.000 1.200 63 C CA -0.840 58.204 59.018 0.044 0.000 1.739 63 C CB 1.317 29.079 27.740 0.037 0.000 2.300 63 C HN 0.907 nan 8.230 nan 0.000 0.500 64 L N 1.185 122.436 121.223 0.046 0.000 2.478 64 L HA 0.079 4.419 4.340 0.000 0.000 0.223 64 L C 1.795 178.714 176.870 0.082 0.000 1.140 64 L CA 1.109 55.982 54.840 0.054 0.000 0.842 64 L CB -1.102 40.985 42.059 0.047 0.000 0.953 64 L HN 1.035 nan 8.230 nan 0.000 0.452 65 K N 2.065 122.504 120.400 0.064 0.000 5.029 65 K HA -0.221 4.099 4.320 0.000 0.000 0.303 65 K C 0.783 177.427 176.600 0.073 0.000 0.753 65 K CA 0.835 57.158 56.287 0.060 0.000 0.889 65 K CB -1.279 31.252 32.500 0.052 0.000 1.950 65 K HN 0.602 nan 8.250 nan 0.000 0.390 66 G N 2.400 111.242 108.800 0.070 0.000 2.371 66 G HA2 -0.334 3.626 3.960 0.000 0.000 0.299 66 G HA3 -0.334 3.626 3.960 0.000 0.000 0.299 66 G C -0.106 174.843 174.900 0.081 0.000 1.014 66 G CA 0.950 46.087 45.100 0.061 0.000 1.097 66 G HN 1.036 nan 8.290 nan 0.000 0.512 67 H N 0.377 119.460 119.070 0.023 0.000 2.646 67 H HA 0.617 5.173 4.556 0.000 0.000 0.325 67 H C 0.771 176.114 175.328 0.025 0.000 1.075 67 H CA -0.212 55.850 56.048 0.023 0.000 1.421 67 H CB 0.582 30.358 29.762 0.023 0.000 1.461 67 H HN 0.636 nan 8.280 nan 0.000 0.525 68 R N 3.738 123.900 120.500 -0.564 0.000 2.561 68 R HA 0.478 4.818 4.340 0.000 0.000 0.297 68 R C -0.481 175.539 176.300 -0.467 0.000 0.969 68 R CA -0.903 54.984 56.100 -0.354 0.000 0.879 68 R CB 1.240 31.448 30.300 -0.153 0.000 1.178 68 R HN 0.771 nan 8.270 nan 0.000 0.445 69 G N 1.747 110.435 108.800 -0.187 0.000 2.287 69 G HA2 0.176 4.136 3.960 0.000 0.000 0.235 69 G HA3 0.176 4.136 3.960 0.000 0.000 0.235 69 G C -0.733 174.123 174.900 -0.073 0.000 1.258 69 G CA 0.165 45.222 45.100 -0.071 0.000 0.884 69 G HN 0.576 nan 8.290 nan 0.000 0.518 70 T N 2.170 116.697 114.554 -0.046 0.000 2.879 70 T HA 0.347 4.698 4.350 0.000 0.000 0.290 70 T C 0.017 174.727 174.700 0.017 0.000 0.993 70 T CA -0.729 61.358 62.100 -0.021 0.000 0.975 70 T CB 1.780 70.633 68.868 -0.026 0.000 0.981 70 T HN 0.573 nan 8.240 nan 0.000 0.439 71 K N 2.601 123.013 120.400 0.020 0.000 2.350 71 K HA 0.360 4.680 4.320 0.000 0.000 0.279 71 K C -0.747 175.898 176.600 0.076 0.000 1.027 71 K CA -0.738 55.576 56.287 0.046 0.000 0.969 71 K CB 0.112 32.626 32.500 0.024 0.000 0.954 71 K HN 0.507 nan 8.250 nan 0.000 0.474 72 F N 4.122 124.056 119.950 -0.027 0.000 2.456 72 F HA 0.300 4.827 4.527 -0.000 0.000 0.358 72 F C 0.154 175.950 175.800 -0.007 0.000 1.095 72 F CA 0.405 58.390 58.000 -0.025 0.000 1.216 72 F CB 0.555 39.534 39.000 -0.036 0.000 1.125 72 F HN 0.676 nan 8.300 nan 0.000 0.549 73 T N 0.580 114.660 114.554 -0.791 0.000 2.865 73 T HA 0.313 4.663 4.350 0.000 0.000 0.294 73 T C 0.678 174.930 174.700 -0.747 0.000 1.119 73 T CA -0.138 61.624 62.100 -0.564 0.000 1.007 73 T CB 1.180 69.895 68.868 -0.254 0.000 1.225 73 T HN 0.579 nan 8.240 nan 0.000 0.515 74 S N 0.703 116.182 115.700 -0.367 0.000 2.371 74 S HA 0.021 4.492 4.470 0.000 0.000 0.224 74 S C 2.432 176.930 174.600 -0.170 0.000 1.029 74 S CA 0.767 58.829 58.200 -0.231 0.000 0.978 74 S CB -1.220 61.924 63.200 -0.093 0.000 0.833 74 S HN 1.144 nan 8.310 nan 0.000 0.466 75 A N 1.625 124.360 122.820 -0.142 0.000 1.978 75 A HA 0.057 4.377 4.320 0.000 0.000 0.220 75 A C 2.217 179.753 177.584 -0.081 0.000 1.170 75 A CA 1.579 53.562 52.037 -0.090 0.000 0.636 75 A CB -0.798 18.158 19.000 -0.073 0.000 0.810 75 A HN 0.525 nan 8.150 nan 0.000 0.448 76 L N -0.529 120.615 121.223 -0.130 0.000 2.072 76 L HA 0.076 4.416 4.340 0.000 0.000 0.205 76 L C 2.671 179.590 176.870 0.083 0.000 1.079 76 L CA 2.006 56.823 54.840 -0.039 0.000 0.752 76 L CB -0.784 41.209 42.059 -0.111 0.000 0.906 76 L HN 0.308 nan 8.230 nan 0.000 0.436 77 A N -0.394 122.392 122.820 -0.057 0.000 1.940 77 A HA -0.234 4.086 4.320 0.000 0.000 0.219 77 A C 2.344 180.022 177.584 0.157 0.000 1.176 77 A CA 1.716 53.830 52.037 0.128 0.000 0.631 77 A CB -0.611 18.446 19.000 0.096 0.000 0.814 77 A HN 0.477 nan 8.150 nan 0.000 0.446 78 R N -0.334 120.197 120.500 0.052 0.000 2.341 78 R HA -0.062 4.279 4.340 0.000 0.000 0.213 78 R C 1.446 177.739 176.300 -0.011 0.000 1.082 78 R CA 1.098 57.213 56.100 0.024 0.000 1.017 78 R CB -0.120 30.175 30.300 -0.009 0.000 0.860 78 R HN 0.702 nan 8.270 nan 0.000 0.473 79 Q N -1.167 118.615 119.800 -0.030 0.000 2.282 79 Q HA 0.099 4.439 4.340 0.000 0.000 0.206 79 Q C -0.799 174.909 176.000 -0.487 0.000 0.878 79 Q CA 0.212 55.861 55.803 -0.256 0.000 0.944 79 Q CB 0.742 29.266 28.738 -0.355 0.000 1.100 79 Q HN 0.251 nan 8.270 nan 0.000 0.509 80 Y N -0.446 119.869 120.300 0.025 0.000 2.442 80 Y HA 0.182 4.732 4.550 0.000 0.000 0.344 80 Y C 0.436 176.375 175.900 0.065 0.000 0.976 80 Y CA -1.083 57.044 58.100 0.045 0.000 1.040 80 Y CB 1.620 40.113 38.460 0.055 0.000 1.228 80 Y HN -0.101 nan 8.280 nan 0.000 0.451 81 D N 1.279 121.817 120.400 0.230 0.000 2.194 81 D HA 0.000 4.640 4.640 0.000 0.000 0.204 81 D C -0.208 176.304 176.300 0.353 0.000 0.964 81 D CA 1.179 55.316 54.000 0.230 0.000 0.846 81 D CB 0.526 41.439 40.800 0.188 0.000 0.962 81 D HN 0.217 nan 8.370 nan 0.000 0.490 82 L N 0.476 121.866 121.223 0.278 0.000 2.408 82 L HA 0.405 4.745 4.340 0.000 0.000 0.268 82 L C -1.830 175.042 176.870 0.004 0.000 0.986 82 L CA -0.808 54.096 54.840 0.107 0.000 0.820 82 L CB 1.961 43.989 42.059 -0.052 0.000 1.303 82 L HN -0.302 nan 8.230 nan 0.000 0.411 83 L N 5.726 126.921 121.223 -0.047 0.000 2.319 83 L HA 0.551 4.891 4.340 0.000 0.000 0.281 83 L C -0.890 175.879 176.870 -0.168 0.000 1.005 83 L CA -0.082 54.703 54.840 -0.091 0.000 0.828 83 L CB 1.584 43.627 42.059 -0.027 0.000 1.227 83 L HN 0.474 nan 8.230 nan 0.000 0.415 84 L N 4.894 125.996 121.223 -0.202 0.000 2.280 84 L HA 0.684 5.024 4.340 0.000 0.000 0.287 84 L C 0.061 176.862 176.870 -0.116 0.000 1.023 84 L CA -0.919 53.817 54.840 -0.175 0.000 0.819 84 L CB 1.558 43.480 42.059 -0.227 0.000 1.212 84 L HN 0.411 nan 8.230 nan 0.000 0.420 85 V N 1.199 121.054 119.914 -0.099 0.000 3.096 85 V HA 0.467 4.587 4.120 0.000 0.000 0.319 85 V C 0.747 176.805 176.094 -0.060 0.000 1.082 85 V CA -0.822 61.375 62.300 -0.172 0.000 1.022 85 V CB 2.189 33.931 31.823 -0.136 0.000 1.103 85 V HN 0.723 nan 8.190 nan 0.000 0.455 86 M N 0.162 119.689 119.600 -0.122 0.000 2.545 86 M HA 0.407 4.887 4.480 0.000 0.000 0.264 86 M C 0.585 176.970 176.300 0.141 0.000 1.155 86 M CA 0.893 56.194 55.300 0.002 0.000 1.162 86 M CB -0.690 31.862 32.600 -0.080 0.000 1.330 86 M HN 0.854 nan 8.290 nan 0.000 0.479 87 E N -1.424 118.996 120.200 0.368 0.000 2.299 87 E HA 0.378 4.729 4.350 0.000 0.000 0.265 87 E C 0.557 177.200 176.600 0.072 0.000 0.911 87 E CA -0.244 56.239 56.400 0.138 0.000 0.789 87 E CB 0.995 30.645 29.700 -0.083 0.000 1.246 87 E HN 0.226 nan 8.360 nan 0.000 0.427 88 Y N 0.541 120.839 120.300 -0.004 0.000 2.333 88 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 88 Y C 2.427 178.297 175.900 -0.050 0.000 1.144 88 Y CA 1.829 59.921 58.100 -0.014 0.000 1.228 88 Y CB -0.484 37.963 38.460 -0.021 0.000 0.985 88 Y HN 0.577 nan 8.280 nan 0.000 0.542 89 S N -1.086 114.538 115.700 -0.127 0.000 2.382 89 S HA -0.218 4.252 4.470 0.000 0.000 0.228 89 S C 1.718 176.208 174.600 -0.183 0.000 1.027 89 S CA 1.738 59.830 58.200 -0.180 0.000 0.991 89 S CB -0.721 62.320 63.200 -0.265 0.000 0.823 89 S HN 0.866 nan 8.310 nan 0.000 0.469 90 H N 0.678 119.702 119.070 -0.076 0.000 2.421 90 H HA 0.045 4.601 4.556 0.000 0.000 0.298 90 H C 2.042 177.302 175.328 -0.113 0.000 1.087 90 H CA 1.609 57.589 56.048 -0.114 0.000 1.330 90 H CB -0.145 29.529 29.762 -0.145 0.000 1.388 90 H HN 0.290 nan 8.280 nan 0.000 0.526 91 L N 0.140 121.381 121.223 0.030 0.000 2.012 91 L HA -0.202 4.138 4.340 0.000 0.000 0.210 91 L C 2.519 179.388 176.870 -0.003 0.000 1.073 91 L CA 1.435 56.277 54.840 0.003 0.000 0.748 91 L CB -0.207 41.858 42.059 0.009 0.000 0.891 91 L HN 0.253 nan 8.230 nan 0.000 0.431 92 E N -0.082 120.112 120.200 -0.010 0.000 2.150 92 E HA -0.205 4.145 4.350 0.000 0.000 0.193 92 E C 2.193 178.793 176.600 0.001 0.000 0.985 92 E CA 1.134 57.531 56.400 -0.005 0.000 0.814 92 E CB 0.037 29.728 29.700 -0.015 0.000 0.752 92 E HN 0.419 nan 8.360 nan 0.000 0.466 93 Q N -0.346 119.450 119.800 -0.007 0.000 2.119 93 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 93 Q C 2.206 178.226 176.000 0.033 0.000 0.972 93 Q CA 1.297 57.105 55.803 0.008 0.000 0.847 93 Q CB -0.065 28.672 28.738 -0.002 0.000 0.903 93 Q HN 0.369 nan 8.270 nan 0.000 0.433 94 I N 0.812 121.385 120.570 0.004 0.000 2.252 94 I HA -0.240 3.930 4.170 0.000 0.000 0.245 94 I C 2.398 178.570 176.117 0.090 0.000 1.102 94 I CA 1.261 62.582 61.300 0.035 0.000 1.385 94 I CB -0.334 37.628 38.000 -0.064 0.000 1.064 94 I HN 0.237 nan 8.210 nan 0.000 0.414 95 S N 1.422 117.153 115.700 0.052 0.000 2.474 95 S HA -0.168 4.302 4.470 0.000 0.000 0.235 95 S C 1.873 176.505 174.600 0.054 0.000 0.997 95 S CA 0.778 59.010 58.200 0.052 0.000 0.949 95 S CB -0.382 62.838 63.200 0.034 0.000 0.766 95 S HN 0.595 nan 8.310 nan 0.000 0.517 96 R N 0.089 120.622 120.500 0.055 0.000 2.307 96 R HA 0.445 4.785 4.340 0.000 0.000 0.200 96 R C 1.772 178.110 176.300 0.063 0.000 0.893 96 R CA 0.162 56.291 56.100 0.048 0.000 1.042 96 R CB -0.360 29.960 30.300 0.034 0.000 1.059 96 R HN 0.401 nan 8.270 nan 0.000 0.530 97 I N 1.038 121.666 120.570 0.098 0.000 2.494 97 I HA 0.137 4.307 4.170 0.000 0.000 0.250 97 I C 0.707 176.891 176.117 0.111 0.000 1.112 97 I CA 0.643 62.016 61.300 0.121 0.000 1.438 97 I CB 0.373 38.499 38.000 0.210 0.000 1.111 97 I HN 0.218 nan 8.210 nan 0.000 0.431 98 A N 0.543 123.453 122.820 0.149 0.000 3.007 98 A HA 0.459 4.779 4.320 0.000 0.000 0.314 98 A C -2.138 175.511 177.584 0.107 0.000 1.153 98 A CA -0.907 51.199 52.037 0.114 0.000 0.780 98 A CB 0.056 19.132 19.000 0.126 0.000 1.258 98 A HN -0.066 nan 8.150 nan 0.000 0.460 99 P HA -0.222 nan 4.420 nan 0.000 0.216 99 P C 1.577 178.912 177.300 0.059 0.000 1.150 99 P CA 1.653 64.788 63.100 0.059 0.000 0.837 99 P CB 0.309 32.034 31.700 0.042 0.000 0.786 100 E N 0.300 120.533 120.200 0.055 0.000 2.265 100 E HA -0.136 4.214 4.350 0.000 0.000 0.196 100 E C 1.533 178.173 176.600 0.066 0.000 0.996 100 E CA 1.696 58.126 56.400 0.050 0.000 0.832 100 E CB -0.949 28.774 29.700 0.038 0.000 0.756 100 E HN 0.197 nan 8.360 nan 0.000 0.491 101 A N 1.020 123.895 122.820 0.091 0.000 2.195 101 A HA 0.152 4.472 4.320 0.000 0.000 0.210 101 A C 2.114 179.758 177.584 0.101 0.000 1.165 101 A CA 0.529 52.634 52.037 0.114 0.000 0.806 101 A CB -0.306 18.799 19.000 0.174 0.000 0.847 101 A HN 0.134 nan 8.150 nan 0.000 0.482 102 R N 0.760 121.310 120.500 0.083 0.000 2.117 102 R HA -0.132 4.208 4.340 0.000 0.000 0.243 102 R C 1.998 178.329 176.300 0.052 0.000 1.143 102 R CA 2.113 58.249 56.100 0.060 0.000 0.968 102 R CB -1.279 29.052 30.300 0.051 0.000 0.863 102 R HN 0.372 nan 8.270 nan 0.000 0.444 103 G N 0.723 109.558 108.800 0.058 0.000 2.442 103 G HA2 -0.285 3.676 3.960 0.000 0.000 0.219 103 G HA3 -0.285 3.676 3.960 0.000 0.000 0.219 103 G C 0.687 175.627 174.900 0.068 0.000 1.141 103 G CA 1.064 46.200 45.100 0.059 0.000 0.763 103 G HN 0.580 nan 8.290 nan 0.000 0.554 104 K N 0.462 120.911 120.400 0.082 0.000 2.684 104 K HA 0.278 4.598 4.320 0.000 0.000 0.215 104 K C -0.598 176.032 176.600 0.049 0.000 1.073 104 K CA -0.111 56.236 56.287 0.100 0.000 1.197 104 K CB 0.249 32.840 32.500 0.152 0.000 0.955 104 K HN -0.009 nan 8.250 nan 0.000 0.473 105 T N 1.685 116.250 114.554 0.018 0.000 2.792 105 T HA 0.482 4.832 4.350 0.000 0.000 0.280 105 T C -0.443 174.230 174.700 -0.044 0.000 0.990 105 T CA -0.628 61.459 62.100 -0.023 0.000 0.960 105 T CB 1.227 70.085 68.868 -0.016 0.000 0.939 105 T HN 0.149 nan 8.240 nan 0.000 0.439 106 M N 2.003 121.554 119.600 -0.082 0.000 2.791 106 M HA 0.534 5.014 4.480 0.000 0.000 0.286 106 M C -1.069 175.226 176.300 -0.009 0.000 1.238 106 M CA -1.257 53.996 55.300 -0.079 0.000 0.762 106 M CB 1.416 33.886 32.600 -0.217 0.000 1.758 106 M HN 0.154 nan 8.290 nan 0.000 0.447 107 L N 1.108 122.397 121.223 0.110 0.000 2.349 107 L HA 0.157 4.497 4.340 0.000 0.000 0.275 107 L C 0.785 177.768 176.870 0.188 0.000 1.115 107 L CA 0.431 55.354 54.840 0.137 0.000 0.820 107 L CB 0.692 42.832 42.059 0.135 0.000 1.135 107 L HN 0.740 nan 8.230 nan 0.000 0.445 108 F N 2.892 122.848 119.950 0.010 0.000 2.202 108 F HA -0.085 4.443 4.527 0.001 0.000 0.301 108 F C 1.612 177.566 175.800 0.258 0.000 1.082 108 F CA 1.405 59.425 58.000 0.034 0.000 1.313 108 F CB 0.365 39.316 39.000 -0.083 0.000 1.024 108 F HN 0.563 nan 8.300 nan 0.000 0.495 109 G N -1.208 107.756 108.800 0.272 0.000 4.125 109 G HA2 -0.001 3.959 3.960 0.000 0.000 0.301 109 G HA3 -0.001 3.959 3.960 0.000 0.000 0.301 109 G C 0.862 175.702 174.900 -0.099 0.000 1.273 109 G CA -0.223 44.942 45.100 0.109 0.000 1.095 109 G HN 0.446 nan 8.290 nan 0.000 0.582 110 H N -0.217 118.597 119.070 -0.426 0.000 2.545 110 H HA 0.008 4.564 4.556 0.000 0.000 0.282 110 H C -0.260 174.636 175.328 -0.719 0.000 1.020 110 H CA 0.585 56.205 56.048 -0.712 0.000 1.243 110 H CB 0.326 29.439 29.762 -1.081 0.000 1.377 110 H HN 0.551 nan 8.280 nan 0.000 0.581 111 W N 0.493 121.678 121.300 -0.192 0.000 2.520 111 W HA 0.294 4.955 4.660 0.002 0.000 0.323 111 W C 0.079 176.507 176.519 -0.153 0.000 1.062 111 W CA -1.368 55.838 57.345 -0.233 0.000 1.215 111 W CB 0.947 30.197 29.460 -0.349 0.000 1.340 111 W HN -0.131 nan 8.180 nan 0.000 0.516 112 L N 3.890 125.188 121.223 0.124 0.000 3.887 112 L HA -0.291 4.049 4.340 0.000 0.000 0.546 112 L C -0.945 175.933 176.870 0.015 0.000 1.196 112 L CA 1.070 55.937 54.840 0.044 0.000 0.777 112 L CB -0.970 41.111 42.059 0.037 0.000 1.346 112 L HN 0.532 nan 8.230 nan 0.000 0.810 113 D N 1.837 122.226 120.400 -0.018 0.000 2.429 113 D HA 0.418 5.058 4.640 0.000 0.000 0.255 113 D C 0.479 176.708 176.300 -0.119 0.000 1.257 113 D CA 0.762 54.736 54.000 -0.042 0.000 0.890 113 D CB 0.535 41.316 40.800 -0.032 0.000 1.267 113 D HN 0.645 nan 8.370 nan 0.000 0.521 114 S N 1.204 116.778 115.700 -0.210 0.000 3.581 114 S HA -0.288 4.182 4.470 0.000 0.000 0.354 114 S C -0.032 174.477 174.600 -0.151 0.000 1.059 114 S CA 0.688 58.695 58.200 -0.322 0.000 1.060 114 S CB -1.933 60.964 63.200 -0.505 0.000 0.908 114 S HN 0.516 nan 8.310 nan 0.000 0.475 115 K N 1.957 122.309 120.400 -0.081 0.000 2.276 115 K HA 0.286 4.607 4.320 0.000 0.000 0.283 115 K C 0.719 177.316 176.600 -0.006 0.000 1.044 115 K CA -0.166 56.100 56.287 -0.035 0.000 0.944 115 K CB 0.609 33.100 32.500 -0.014 0.000 1.012 115 K HN 0.785 nan 8.250 nan 0.000 0.472 116 E N 2.793 122.992 120.200 -0.003 0.000 2.331 116 E HA 0.166 4.516 4.350 0.000 0.000 0.272 116 E C -0.647 175.963 176.600 0.016 0.000 1.036 116 E CA -0.666 55.745 56.400 0.018 0.000 0.864 116 E CB 0.590 30.296 29.700 0.010 0.000 1.035 116 E HN 0.254 nan 8.360 nan 0.000 0.408 117 I N 4.007 124.591 120.570 0.023 0.000 2.352 117 I HA 0.190 4.360 4.170 0.000 0.000 0.290 117 I C -2.120 173.983 176.117 -0.023 0.000 1.036 117 I CA -2.324 58.973 61.300 -0.005 0.000 1.336 117 I CB 0.652 38.634 38.000 -0.030 0.000 1.407 117 I HN 0.461 nan 8.210 nan 0.000 0.497 118 P HA 0.034 nan 4.420 nan 0.000 0.270 118 P C -0.707 176.552 177.300 -0.068 0.000 1.223 118 P CA -0.327 62.747 63.100 -0.044 0.000 0.785 118 P CB 0.483 32.157 31.700 -0.044 0.000 0.923 119 D N 1.685 122.052 120.400 -0.055 0.000 2.316 119 D HA 0.139 4.780 4.640 0.000 0.000 0.245 119 D C -1.649 174.593 176.300 -0.096 0.000 1.171 119 D CA -1.869 52.095 54.000 -0.059 0.000 0.856 119 D CB 0.604 41.400 40.800 -0.007 0.000 1.090 119 D HN 0.138 nan 8.370 nan 0.000 0.476 120 P HA -0.007 nan 4.420 nan 0.000 0.235 120 P C 0.021 177.197 177.300 -0.207 0.000 1.177 120 P CA -0.191 62.644 63.100 -0.441 0.000 0.785 120 P CB -0.065 30.969 31.700 -1.110 0.000 0.885 121 Y N 2.973 123.191 120.300 -0.137 0.000 2.895 121 Y HA -0.144 4.406 4.550 0.000 0.000 0.334 121 Y C 1.146 177.104 175.900 0.097 0.000 1.261 121 Y CA 0.170 58.304 58.100 0.056 0.000 1.560 121 Y CB -0.272 38.204 38.460 0.027 0.000 1.253 121 Y HN -0.016 nan 8.280 nan 0.000 0.582 122 R N 2.551 122.893 120.500 -0.264 0.000 3.525 122 R HA -0.225 4.115 4.340 0.000 0.000 0.276 122 R C -0.879 175.405 176.300 -0.027 0.000 1.116 122 R CA 0.985 56.932 56.100 -0.256 0.000 0.745 122 R CB -1.922 28.143 30.300 -0.392 0.000 1.185 122 R HN 0.672 nan 8.270 nan 0.000 0.454 123 M N -0.768 118.919 119.600 0.144 0.000 2.691 123 M HA 0.306 4.786 4.480 0.000 0.000 0.293 123 M C 0.668 177.106 176.300 0.230 0.000 1.259 123 M CA -0.857 54.530 55.300 0.145 0.000 0.827 123 M CB 2.149 34.803 32.600 0.090 0.000 1.753 123 M HN 0.158 nan 8.290 nan 0.000 0.465 124 S N -0.526 115.263 115.700 0.148 0.000 2.580 124 S HA 0.041 4.511 4.470 0.000 0.000 0.266 124 S C 0.203 174.935 174.600 0.219 0.000 1.354 124 S CA -0.190 58.084 58.200 0.124 0.000 1.008 124 S CB 0.405 63.648 63.200 0.072 0.000 0.898 124 S HN 0.654 nan 8.310 nan 0.000 0.555 125 D N 0.389 120.855 120.400 0.110 0.000 2.310 125 D HA -0.068 4.572 4.640 0.000 0.000 0.212 125 D C 1.724 178.116 176.300 0.155 0.000 0.965 125 D CA 1.097 55.163 54.000 0.111 0.000 0.879 125 D CB -0.291 40.502 40.800 -0.011 0.000 0.921 125 D HN 0.871 nan 8.370 nan 0.000 0.510 126 E N 0.528 120.795 120.200 0.113 0.000 2.110 126 E HA -0.184 4.166 4.350 0.000 0.000 0.193 126 E C 1.870 178.533 176.600 0.106 0.000 0.988 126 E CA 1.056 57.509 56.400 0.089 0.000 0.804 126 E CB 0.068 29.803 29.700 0.058 0.000 0.745 126 E HN 0.188 nan 8.360 nan 0.000 0.458 127 A N 0.244 123.143 122.820 0.132 0.000 1.898 127 A HA -0.093 4.227 4.320 0.000 0.000 0.216 127 A C 1.854 179.469 177.584 0.052 0.000 1.181 127 A CA 0.966 53.045 52.037 0.069 0.000 0.620 127 A CB -0.751 18.268 19.000 0.031 0.000 0.819 127 A HN 0.327 nan 8.150 nan 0.000 0.442 128 F N 0.737 120.708 119.950 0.035 0.000 2.146 128 F HA -0.137 4.390 4.527 0.000 0.000 0.298 128 F C 2.039 177.882 175.800 0.071 0.000 1.096 128 F CA 1.780 59.810 58.000 0.050 0.000 1.275 128 F CB -0.466 38.555 39.000 0.034 0.000 1.008 128 F HN 0.201 nan 8.300 nan 0.000 0.480 129 D N -0.791 119.746 120.400 0.228 0.000 2.123 129 D HA -0.179 4.461 4.640 0.000 0.000 0.196 129 D C 2.408 178.799 176.300 0.152 0.000 0.992 129 D CA 1.543 55.630 54.000 0.145 0.000 0.833 129 D CB -0.620 40.231 40.800 0.086 0.000 0.954 129 D HN 0.117 nan 8.370 nan 0.000 0.455 130 S N -0.555 115.212 115.700 0.113 0.000 2.345 130 S HA -0.115 4.355 4.470 0.000 0.000 0.220 130 S C 2.125 176.775 174.600 0.082 0.000 1.031 130 S CA 0.897 59.148 58.200 0.084 0.000 0.996 130 S CB -0.399 62.830 63.200 0.049 0.000 0.882 130 S HN 0.054 nan 8.310 nan 0.000 0.445 131 V N 1.101 121.042 119.914 0.046 0.000 2.282 131 V HA -0.188 3.932 4.120 0.000 0.000 0.249 131 V C 2.107 178.235 176.094 0.057 0.000 1.057 131 V CA 2.332 64.634 62.300 0.003 0.000 1.032 131 V CB -0.977 30.784 31.823 -0.104 0.000 0.645 131 V HN 0.719 nan 8.190 nan 0.000 0.447 132 Y N 0.810 121.116 120.300 0.010 0.000 2.151 132 Y HA -0.338 4.212 4.550 0.000 0.000 0.284 132 Y C 2.663 178.594 175.900 0.051 0.000 1.166 132 Y CA 2.387 60.508 58.100 0.035 0.000 1.163 132 Y CB -0.246 38.251 38.460 0.062 0.000 0.974 132 Y HN 0.259 nan 8.280 nan 0.000 0.511 133 Q N 0.449 120.383 119.800 0.225 0.000 2.084 133 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 133 Q C 2.212 178.242 176.000 0.049 0.000 0.978 133 Q CA 2.054 57.945 55.803 0.146 0.000 0.844 133 Q CB -0.565 28.262 28.738 0.149 0.000 0.898 133 Q HN 0.656 nan 8.270 nan 0.000 0.426 134 L N -0.607 120.644 121.223 0.047 0.000 2.012 134 L HA -0.226 4.114 4.340 0.000 0.000 0.210 134 L C 2.027 178.946 176.870 0.082 0.000 1.073 134 L CA 0.812 55.685 54.840 0.055 0.000 0.748 134 L CB -0.520 41.566 42.059 0.045 0.000 0.891 134 L HN 0.281 nan 8.230 nan 0.000 0.431 135 L N 0.280 121.517 121.223 0.023 0.000 2.083 135 L HA -0.203 4.138 4.340 0.000 0.000 0.209 135 L C 3.054 179.969 176.870 0.075 0.000 1.083 135 L CA 2.340 57.234 54.840 0.090 0.000 0.752 135 L CB -1.405 40.556 42.059 -0.163 0.000 0.899 135 L HN 0.344 nan 8.230 nan 0.000 0.433 136 E N -0.605 119.521 120.200 -0.123 0.000 2.031 136 E HA -0.236 4.114 4.350 0.000 0.000 0.193 136 E C 2.243 178.862 176.600 0.031 0.000 0.994 136 E CA 1.945 58.288 56.400 -0.096 0.000 0.800 136 E CB -1.104 28.531 29.700 -0.108 0.000 0.752 136 E HN 0.582 nan 8.360 nan 0.000 0.447 137 Q N -0.013 119.817 119.800 0.051 0.000 2.002 137 Q HA 0.150 4.491 4.340 0.000 0.000 0.204 137 Q C 2.815 178.869 176.000 0.089 0.000 0.988 137 Q CA 3.110 58.953 55.803 0.066 0.000 0.843 137 Q CB -1.274 27.501 28.738 0.062 0.000 0.908 137 Q HN 1.176 nan 8.270 nan 0.000 0.420 138 A N 0.344 123.239 122.820 0.125 0.000 1.917 138 A HA -0.183 4.137 4.320 0.000 0.000 0.219 138 A C 2.657 180.314 177.584 0.121 0.000 1.182 138 A CA 2.614 54.728 52.037 0.128 0.000 0.633 138 A CB -0.997 18.117 19.000 0.190 0.000 0.819 138 A HN 0.760 nan 8.150 nan 0.000 0.448 139 S N -0.478 115.285 115.700 0.106 0.000 2.359 139 S HA -0.222 4.248 4.470 0.000 0.000 0.224 139 S C 2.038 176.714 174.600 0.126 0.000 1.035 139 S CA 1.930 60.181 58.200 0.086 0.000 1.018 139 S CB -0.331 62.950 63.200 0.135 0.000 0.876 139 S HN 0.637 nan 8.310 nan 0.000 0.448 140 K N 0.371 120.827 120.400 0.095 0.000 2.097 140 K HA -0.005 4.315 4.320 0.000 0.000 0.205 140 K C 2.454 179.086 176.600 0.054 0.000 1.050 140 K CA 1.026 57.354 56.287 0.069 0.000 0.938 140 K CB -0.158 32.369 32.500 0.045 0.000 0.718 140 K HN 0.280 nan 8.250 nan 0.000 0.442 141 R N 0.242 120.776 120.500 0.058 0.000 2.105 141 R HA -0.151 4.189 4.340 0.000 0.000 0.239 141 R C 1.958 178.224 176.300 -0.057 0.000 1.135 141 R CA 1.389 57.471 56.100 -0.030 0.000 0.967 141 R CB -0.792 29.557 30.300 0.081 0.000 0.861 141 R HN 0.405 nan 8.270 nan 0.000 0.442 142 W N 1.072 122.456 121.300 0.139 0.000 2.418 142 W HA -0.014 4.645 4.660 -0.001 0.000 0.292 142 W C 2.609 179.137 176.519 0.016 0.000 1.213 142 W CA 1.088 58.515 57.345 0.136 0.000 1.283 142 W CB -0.255 29.191 29.460 -0.023 0.000 1.119 142 W HN 0.181 nan 8.180 nan 0.000 0.542 143 A N 0.426 123.376 122.820 0.217 0.000 1.933 143 A HA -0.221 4.099 4.320 0.000 0.000 0.218 143 A C 1.704 179.321 177.584 0.054 0.000 1.175 143 A CA 1.855 53.963 52.037 0.120 0.000 0.628 143 A CB -0.697 18.354 19.000 0.084 0.000 0.814 143 A HN 0.383 nan 8.150 nan 0.000 0.444 144 E N -0.659 119.540 120.200 -0.003 0.000 2.051 144 E HA -0.187 4.163 4.350 0.000 0.000 0.192 144 E C 1.678 178.215 176.600 -0.106 0.000 0.991 144 E CA 1.414 57.772 56.400 -0.069 0.000 0.799 144 E CB -0.099 29.526 29.700 -0.126 0.000 0.748 144 E HN 0.387 nan 8.360 nan 0.000 0.449 145 K N 0.416 120.711 120.400 -0.175 0.000 2.522 145 K HA 0.030 4.350 4.320 0.000 0.000 0.194 145 K C 0.386 176.968 176.600 -0.030 0.000 1.026 145 K CA 0.191 56.340 56.287 -0.231 0.000 1.119 145 K CB 0.286 32.430 32.500 -0.594 0.000 0.856 145 K HN -0.019 nan 8.250 nan 0.000 0.513 146 L N -1.210 120.046 121.223 0.055 0.000 3.333 146 L HA 0.456 4.796 4.340 0.000 0.000 0.299 146 L C -0.034 176.885 176.870 0.082 0.000 1.256 146 L CA -0.141 54.767 54.840 0.113 0.000 1.037 146 L CB 1.042 43.218 42.059 0.194 0.000 1.423 146 L HN 0.089 nan 8.230 nan 0.000 0.605 147 G N 0.000 108.826 108.800 0.043 0.000 5.446 147 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 147 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 147 G CA 0.000 45.121 45.100 0.035 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925