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 3e1l_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.087 176.300 -0.355 0.000 1.140 1 M CA 0.000 55.062 55.300 -0.396 0.000 0.988 1 M CB 0.000 32.313 32.600 -0.479 0.000 1.302 2 K N 2.623 122.910 120.400 -0.188 0.000 2.419 2 K HA 0.298 4.615 4.320 -0.005 0.000 0.282 2 K C 0.357 176.887 176.600 -0.116 0.000 1.056 2 K CA 0.364 56.571 56.287 -0.134 0.000 1.035 2 K CB 0.623 33.076 32.500 -0.078 0.000 0.921 2 K HN 0.793 nan 8.250 nan 0.000 0.472 3 G N 2.637 111.372 108.800 -0.109 0.000 2.547 3 G HA2 -0.005 3.952 3.960 -0.005 0.000 0.291 3 G HA3 -0.005 3.952 3.960 -0.005 0.000 0.291 3 G C -0.738 174.155 174.900 -0.010 0.000 1.211 3 G CA -0.551 44.516 45.100 -0.055 0.000 0.950 3 G HN 0.719 nan 8.290 nan 0.000 0.504 4 D N -1.052 119.363 120.400 0.025 0.000 2.417 4 D HA 0.200 4.838 4.640 -0.005 0.000 0.250 4 D C 1.674 178.020 176.300 0.076 0.000 1.166 4 D CA 0.147 54.184 54.000 0.063 0.000 0.881 4 D CB 0.759 41.621 40.800 0.102 0.000 1.164 4 D HN 0.158 nan 8.370 nan 0.000 0.467 5 T N 3.168 117.752 114.554 0.050 0.000 2.699 5 T HA -0.237 4.110 4.350 -0.005 0.000 0.268 5 T C 1.672 176.380 174.700 0.012 0.000 1.036 5 T CA 1.522 63.633 62.100 0.019 0.000 1.147 5 T CB -0.168 68.699 68.868 -0.002 0.000 0.862 5 T HN 0.453 nan 8.240 nan 0.000 0.446 6 K N 0.684 121.104 120.400 0.034 0.000 2.097 6 K HA -0.027 4.290 4.320 -0.005 0.000 0.205 6 K C 2.109 178.756 176.600 0.079 0.000 1.050 6 K CA 0.754 57.004 56.287 -0.062 0.000 0.938 6 K CB -0.407 31.982 32.500 -0.185 0.000 0.718 6 K HN 0.118 nan 8.250 nan 0.000 0.442 7 V N 1.384 121.483 119.914 0.307 0.000 2.287 7 V HA -0.287 3.831 4.120 -0.005 0.000 0.248 7 V C 2.201 178.413 176.094 0.196 0.000 1.053 7 V CA 2.024 64.526 62.300 0.338 0.000 1.027 7 V CB -0.397 31.576 31.823 0.250 0.000 0.646 7 V HN 0.334 nan 8.190 nan 0.000 0.447 8 I N 0.560 121.195 120.570 0.107 0.000 2.163 8 I HA -0.271 3.896 4.170 -0.005 0.000 0.243 8 I C 2.367 178.492 176.117 0.013 0.000 1.085 8 I CA 1.690 63.024 61.300 0.057 0.000 1.347 8 I CB -0.588 37.428 38.000 0.026 0.000 1.044 8 I HN 0.378 nan 8.210 nan 0.000 0.408 9 N N 0.150 118.823 118.700 -0.046 0.000 2.120 9 N HA -0.208 4.529 4.740 -0.005 0.000 0.188 9 N C 1.813 177.241 175.510 -0.136 0.000 1.024 9 N CA 1.472 54.444 53.050 -0.131 0.000 0.852 9 N CB -0.589 37.760 38.487 -0.230 0.000 1.003 9 N HN 0.340 nan 8.380 nan 0.000 0.424 10 Y N 0.942 121.199 120.300 -0.071 0.000 2.145 10 Y HA -0.081 4.466 4.550 -0.005 0.000 0.286 10 Y C 2.119 177.946 175.900 -0.122 0.000 1.145 10 Y CA 0.650 58.703 58.100 -0.079 0.000 1.148 10 Y CB -0.593 37.850 38.460 -0.027 0.000 0.981 10 Y HN -0.040 nan 8.280 nan 0.000 0.507 11 L N 0.262 121.534 121.223 0.082 0.000 2.042 11 L HA -0.255 4.082 4.340 -0.005 0.000 0.210 11 L C 2.067 178.829 176.870 -0.181 0.000 1.076 11 L CA 1.597 56.402 54.840 -0.059 0.000 0.749 11 L CB -1.287 40.829 42.059 0.094 0.000 0.893 11 L HN 0.263 nan 8.230 nan 0.000 0.432 12 N N -0.433 118.216 118.700 -0.085 0.000 2.166 12 N HA -0.204 4.533 4.740 -0.005 0.000 0.186 12 N C 1.893 177.329 175.510 -0.124 0.000 1.019 12 N CA 0.991 53.986 53.050 -0.092 0.000 0.856 12 N CB -0.015 38.436 38.487 -0.060 0.000 0.993 12 N HN 0.397 nan 8.380 nan 0.000 0.426 13 K N 0.940 121.270 120.400 -0.116 0.000 2.057 13 K HA -0.016 4.301 4.320 -0.005 0.000 0.206 13 K C 2.075 178.591 176.600 -0.139 0.000 1.050 13 K CA 0.675 56.902 56.287 -0.099 0.000 0.935 13 K CB -0.029 32.436 32.500 -0.059 0.000 0.715 13 K HN 0.064 nan 8.250 nan 0.000 0.439 14 L N 0.933 122.008 121.223 -0.247 0.000 2.017 14 L HA -0.194 4.143 4.340 -0.005 0.000 0.208 14 L C 2.511 179.125 176.870 -0.427 0.000 1.073 14 L CA 0.541 55.144 54.840 -0.396 0.000 0.745 14 L CB -0.638 40.997 42.059 -0.707 0.000 0.894 14 L HN 0.247 nan 8.230 nan 0.000 0.432 15 L N 0.765 121.684 121.223 -0.507 0.000 2.021 15 L HA -0.163 4.174 4.340 -0.005 0.000 0.215 15 L C 2.383 179.209 176.870 -0.073 0.000 1.074 15 L CA 2.302 57.040 54.840 -0.171 0.000 0.760 15 L CB -1.317 40.694 42.059 -0.081 0.000 0.889 15 L HN 0.187 nan 8.230 nan 0.000 0.433 16 G N -0.736 108.009 108.800 -0.091 0.000 2.476 16 G HA2 -0.363 3.594 3.960 -0.005 0.000 0.218 16 G HA3 -0.363 3.594 3.960 -0.005 0.000 0.218 16 G C 1.445 176.316 174.900 -0.049 0.000 1.164 16 G CA 0.997 46.061 45.100 -0.060 0.000 0.768 16 G HN 0.511 nan 8.290 nan 0.000 0.560 17 N N 0.850 119.520 118.700 -0.049 0.000 2.120 17 N HA -0.071 4.666 4.740 -0.005 0.000 0.188 17 N C 2.137 177.638 175.510 -0.014 0.000 1.024 17 N CA 1.153 54.189 53.050 -0.023 0.000 0.852 17 N CB -0.288 38.197 38.487 -0.002 0.000 1.003 17 N HN 0.307 nan 8.380 nan 0.000 0.424 18 E N 0.957 121.169 120.200 0.021 0.000 2.077 18 E HA -0.064 4.283 4.350 -0.005 0.000 0.193 18 E C 2.271 178.857 176.600 -0.024 0.000 0.989 18 E CA 0.383 56.814 56.400 0.053 0.000 0.800 18 E CB -0.358 29.446 29.700 0.173 0.000 0.746 18 E HN 0.402 nan 8.360 nan 0.000 0.452 19 L N 0.427 121.633 121.223 -0.028 0.000 2.083 19 L HA -0.161 4.176 4.340 -0.005 0.000 0.209 19 L C 2.552 179.369 176.870 -0.088 0.000 1.083 19 L CA 0.737 55.545 54.840 -0.053 0.000 0.752 19 L CB -0.534 41.500 42.059 -0.042 0.000 0.899 19 L HN -0.013 nan 8.230 nan 0.000 0.433 20 V N 0.101 119.959 119.914 -0.092 0.000 2.270 20 V HA -0.276 3.841 4.120 -0.005 0.000 0.245 20 V C 2.776 178.739 176.094 -0.219 0.000 1.043 20 V CA 1.848 64.078 62.300 -0.118 0.000 1.014 20 V CB -0.862 30.912 31.823 -0.083 0.000 0.645 20 V HN 0.474 nan 8.190 nan 0.000 0.447 21 A N -0.188 122.454 122.820 -0.296 0.000 1.908 21 A HA -0.198 4.119 4.320 -0.005 0.000 0.218 21 A C 2.186 179.369 177.584 -0.669 0.000 1.181 21 A CA 1.972 53.587 52.037 -0.705 0.000 0.627 21 A CB -0.594 18.034 19.000 -0.620 0.000 0.818 21 A HN 0.502 nan 8.150 nan 0.000 0.445 22 I N 0.044 120.438 120.570 -0.293 0.000 2.091 22 I HA -0.363 3.804 4.170 -0.005 0.000 0.239 22 I C 2.391 178.461 176.117 -0.078 0.000 1.061 22 I CA 1.987 63.201 61.300 -0.142 0.000 1.317 22 I CB -0.553 37.387 38.000 -0.100 0.000 1.031 22 I HN 0.477 nan 8.210 nan 0.000 0.401 23 N N -0.157 118.478 118.700 -0.107 0.000 2.142 23 N HA -0.259 4.478 4.740 -0.005 0.000 0.186 23 N C 1.896 177.376 175.510 -0.051 0.000 1.023 23 N CA 1.015 54.032 53.050 -0.055 0.000 0.852 23 N CB -0.121 38.320 38.487 -0.077 0.000 0.998 23 N HN 0.424 nan 8.380 nan 0.000 0.424 24 Q N 0.168 119.871 119.800 -0.162 0.000 2.084 24 Q HA -0.171 4.166 4.340 -0.005 0.000 0.202 24 Q C 1.340 177.281 176.000 -0.099 0.000 0.978 24 Q CA 1.363 57.030 55.803 -0.228 0.000 0.844 24 Q CB 0.015 28.612 28.738 -0.234 0.000 0.898 24 Q HN 0.408 nan 8.270 nan 0.000 0.426 25 Y N -0.724 119.561 120.300 -0.026 0.000 2.314 25 Y HA -0.120 4.427 4.550 -0.005 0.000 0.293 25 Y C 1.905 177.836 175.900 0.052 0.000 1.129 25 Y CA 0.322 58.458 58.100 0.060 0.000 1.201 25 Y CB -0.881 37.633 38.460 0.090 0.000 0.999 25 Y HN 0.198 nan 8.280 nan 0.000 0.541 26 F N -0.237 119.769 119.950 0.094 0.000 2.113 26 F HA -0.187 4.337 4.527 -0.004 0.000 0.297 26 F C 2.391 178.209 175.800 0.030 0.000 1.103 26 F CA 1.173 59.212 58.000 0.066 0.000 1.248 26 F CB -0.438 38.574 39.000 0.019 0.000 0.999 26 F HN -0.039 nan 8.300 nan 0.000 0.475 27 L N -0.614 120.693 121.223 0.140 0.000 2.017 27 L HA -0.297 4.040 4.340 -0.005 0.000 0.208 27 L C 2.435 179.254 176.870 -0.085 0.000 1.073 27 L CA 1.920 56.768 54.840 0.014 0.000 0.745 27 L CB -0.741 41.300 42.059 -0.030 0.000 0.894 27 L HN 0.263 nan 8.230 nan 0.000 0.432 28 H N -1.023 117.954 119.070 -0.155 0.000 2.352 28 H HA -0.188 4.365 4.556 -0.004 0.000 0.299 28 H C 2.270 177.219 175.328 -0.633 0.000 1.097 28 H CA 0.907 56.703 56.048 -0.420 0.000 1.311 28 H CB 0.084 29.705 29.762 -0.235 0.000 1.377 28 H HN 0.527 nan 8.280 nan 0.000 0.504 29 A N 1.363 124.100 122.820 -0.138 0.000 1.883 29 A HA -0.195 4.122 4.320 -0.005 0.000 0.217 29 A C 2.243 179.739 177.584 -0.147 0.000 1.186 29 A CA 1.506 53.510 52.037 -0.055 0.000 0.624 29 A CB -0.220 18.725 19.000 -0.092 0.000 0.822 29 A HN 0.294 nan 8.150 nan 0.000 0.444 30 R N -1.106 119.244 120.500 -0.250 0.000 2.236 30 R HA 0.133 4.470 4.340 -0.005 0.000 0.208 30 R C 2.013 178.156 176.300 -0.263 0.000 1.036 30 R CA 0.871 56.842 56.100 -0.215 0.000 1.001 30 R CB -0.501 29.694 30.300 -0.175 0.000 0.896 30 R HN 0.617 nan 8.270 nan 0.000 0.464 31 M N -0.235 119.125 119.600 -0.399 0.000 2.077 31 M HA -0.079 4.398 4.480 -0.005 0.000 0.261 31 M C 1.909 177.799 176.300 -0.685 0.000 1.070 31 M CA 1.890 56.768 55.300 -0.704 0.000 1.125 31 M CB -0.411 31.699 32.600 -0.817 0.000 1.339 31 M HN 0.016 nan 8.290 nan 0.000 0.409 32 F N 0.366 120.157 119.950 -0.266 0.000 2.120 32 F HA -0.304 4.220 4.527 -0.005 0.000 0.300 32 F C 2.625 178.424 175.800 -0.002 0.000 1.095 32 F CA 1.094 59.096 58.000 0.003 0.000 1.249 32 F CB -0.430 38.623 39.000 0.089 0.000 0.995 32 F HN 0.147 nan 8.300 nan 0.000 0.480 33 K N 0.894 121.355 120.400 0.102 0.000 2.026 33 K HA -0.246 4.071 4.320 -0.005 0.000 0.208 33 K C 2.068 178.677 176.600 0.016 0.000 1.048 33 K CA 1.540 57.850 56.287 0.039 0.000 0.929 33 K CB -0.400 32.078 32.500 -0.036 0.000 0.713 33 K HN 0.172 nan 8.250 nan 0.000 0.439 34 N N -0.072 118.576 118.700 -0.086 0.000 2.094 34 N HA -0.194 4.543 4.740 -0.005 0.000 0.191 34 N C 1.149 176.697 175.510 0.064 0.000 1.023 34 N CA 1.274 54.272 53.050 -0.087 0.000 0.857 34 N CB -0.079 38.268 38.487 -0.233 0.000 1.013 34 N HN 0.358 nan 8.380 nan 0.000 0.426 35 W N 0.384 121.734 121.300 0.084 0.000 3.077 35 W HA 0.227 4.887 4.660 -0.001 0.000 0.245 35 W C 1.505 178.062 176.519 0.064 0.000 1.316 35 W CA 0.919 58.314 57.345 0.084 0.000 1.537 35 W CB -1.128 28.407 29.460 0.124 0.000 1.131 35 W HN 0.325 nan 8.180 nan 0.000 0.695 36 G N 0.504 109.450 108.800 0.242 0.000 2.143 36 G HA2 -0.301 3.657 3.960 -0.005 0.000 0.249 36 G HA3 -0.301 3.657 3.960 -0.005 0.000 0.249 36 G C 0.153 175.128 174.900 0.125 0.000 0.981 36 G CA -0.121 45.065 45.100 0.144 0.000 0.665 36 G HN 0.219 nan 8.290 nan 0.000 0.528 37 L N 0.140 121.472 121.223 0.181 0.000 2.466 37 L HA 0.360 4.697 4.340 -0.005 0.000 0.248 37 L C 1.861 178.769 176.870 0.064 0.000 1.240 37 L CA -0.483 54.420 54.840 0.105 0.000 1.180 37 L CB 0.492 42.628 42.059 0.130 0.000 1.413 37 L HN 0.026 nan 8.230 nan 0.000 0.406 38 K N 0.814 121.235 120.400 0.034 0.000 2.044 38 K HA -0.174 4.143 4.320 -0.005 0.000 0.210 38 K C 2.315 178.919 176.600 0.006 0.000 1.049 38 K CA 1.338 57.636 56.287 0.018 0.000 0.927 38 K CB -0.059 32.441 32.500 -0.000 0.000 0.713 38 K HN 0.295 nan 8.250 nan 0.000 0.443 39 R N 0.197 120.688 120.500 -0.016 0.000 2.081 39 R HA -0.107 4.230 4.340 -0.005 0.000 0.235 39 R C 1.877 178.182 176.300 0.010 0.000 1.131 39 R CA 1.214 57.306 56.100 -0.013 0.000 0.960 39 R CB -0.378 29.900 30.300 -0.037 0.000 0.856 39 R HN 0.150 nan 8.270 nan 0.000 0.436 40 L N 1.232 122.436 121.223 -0.031 0.000 2.109 40 L HA -0.111 4.226 4.340 -0.005 0.000 0.207 40 L C 2.119 179.077 176.870 0.147 0.000 1.086 40 L CA 1.730 56.532 54.840 -0.063 0.000 0.760 40 L CB -1.308 40.400 42.059 -0.586 0.000 0.910 40 L HN 0.250 nan 8.230 nan 0.000 0.437 41 N N -0.348 118.460 118.700 0.179 0.000 2.069 41 N HA -0.217 4.520 4.740 -0.005 0.000 0.191 41 N C 1.479 177.055 175.510 0.110 0.000 1.031 41 N CA 1.735 54.895 53.050 0.183 0.000 0.852 41 N CB 0.001 38.539 38.487 0.085 0.000 1.018 41 N HN 0.243 nan 8.380 nan 0.000 0.423 42 D N -0.326 120.107 120.400 0.054 0.000 2.092 42 D HA -0.124 4.514 4.640 -0.005 0.000 0.193 42 D C 2.094 178.426 176.300 0.054 0.000 0.994 42 D CA 1.139 55.165 54.000 0.044 0.000 0.828 42 D CB -0.610 40.187 40.800 -0.005 0.000 0.963 42 D HN 0.154 nan 8.370 nan 0.000 0.450 43 V N 0.670 120.564 119.914 -0.033 0.000 2.295 43 V HA -0.222 3.895 4.120 -0.005 0.000 0.246 43 V C 2.436 178.448 176.094 -0.137 0.000 1.049 43 V CA 1.771 63.950 62.300 -0.202 0.000 1.024 43 V CB -0.436 31.094 31.823 -0.488 0.000 0.648 43 V HN 0.102 nan 8.190 nan 0.000 0.447 44 E N -0.567 119.644 120.200 0.019 0.000 2.077 44 E HA -0.254 4.093 4.350 -0.005 0.000 0.193 44 E C 2.053 178.703 176.600 0.082 0.000 0.989 44 E CA 1.578 58.032 56.400 0.089 0.000 0.800 44 E CB -0.422 29.479 29.700 0.334 0.000 0.746 44 E HN 0.699 nan 8.360 nan 0.000 0.452 45 Y N -0.185 120.098 120.300 -0.028 0.000 2.181 45 Y HA -0.244 4.303 4.550 -0.005 0.000 0.288 45 Y C 2.328 178.234 175.900 0.010 0.000 1.146 45 Y CA 2.434 60.496 58.100 -0.063 0.000 1.164 45 Y CB -0.602 37.791 38.460 -0.112 0.000 0.982 45 Y HN 0.303 nan 8.280 nan 0.000 0.515 46 H N -0.354 118.690 119.070 -0.044 0.000 2.387 46 H HA -0.127 4.426 4.556 -0.005 0.000 0.299 46 H C 2.036 177.229 175.328 -0.225 0.000 1.090 46 H CA 2.044 58.000 56.048 -0.154 0.000 1.332 46 H CB -0.077 29.626 29.762 -0.098 0.000 1.386 46 H HN 0.310 nan 8.280 nan 0.000 0.516 47 E N -0.195 119.865 120.200 -0.234 0.000 2.106 47 E HA -0.135 4.212 4.350 -0.005 0.000 0.192 47 E C 2.557 179.082 176.600 -0.124 0.000 0.984 47 E CA 1.111 57.314 56.400 -0.328 0.000 0.806 47 E CB -0.484 28.923 29.700 -0.488 0.000 0.750 47 E HN 0.376 nan 8.360 nan 0.000 0.458 48 S N -0.502 115.185 115.700 -0.022 0.000 2.368 48 S HA -0.116 4.351 4.470 -0.005 0.000 0.225 48 S C 1.813 176.322 174.600 -0.152 0.000 1.030 48 S CA 1.089 59.310 58.200 0.035 0.000 0.999 48 S CB -0.216 63.073 63.200 0.148 0.000 0.844 48 S HN 0.205 nan 8.310 nan 0.000 0.459 49 I N 1.880 122.248 120.570 -0.337 0.000 2.208 49 I HA -0.138 4.029 4.170 -0.005 0.000 0.245 49 I C 2.132 178.034 176.117 -0.358 0.000 1.097 49 I CA 1.489 62.575 61.300 -0.357 0.000 1.363 49 I CB -1.751 35.993 38.000 -0.426 0.000 1.051 49 I HN 0.293 nan 8.210 nan 0.000 0.413 50 D N 0.679 120.800 120.400 -0.465 0.000 2.123 50 D HA -0.175 4.462 4.640 -0.005 0.000 0.196 50 D C 2.114 178.052 176.300 -0.604 0.000 0.992 50 D CA 0.997 54.677 54.000 -0.534 0.000 0.833 50 D CB 0.093 40.574 40.800 -0.532 0.000 0.954 50 D HN 0.221 nan 8.370 nan 0.000 0.455 51 E N -0.390 119.620 120.200 -0.316 0.000 2.208 51 E HA -0.079 4.269 4.350 -0.005 0.000 0.193 51 E C 2.119 178.649 176.600 -0.118 0.000 0.988 51 E CA 0.422 56.732 56.400 -0.150 0.000 0.828 51 E CB -0.216 29.483 29.700 -0.002 0.000 0.763 51 E HN 0.472 nan 8.360 nan 0.000 0.478 52 M N 0.468 119.976 119.600 -0.153 0.000 2.117 52 M HA -0.154 4.324 4.480 -0.005 0.000 0.262 52 M C 2.122 178.357 176.300 -0.108 0.000 1.065 52 M CA 1.445 56.678 55.300 -0.111 0.000 1.114 52 M CB -0.252 32.272 32.600 -0.127 0.000 1.361 52 M HN -0.041 nan 8.290 nan 0.000 0.408 53 K N -0.486 119.801 120.400 -0.188 0.000 2.063 53 K HA -0.179 4.138 4.320 -0.005 0.000 0.208 53 K C 1.689 178.244 176.600 -0.075 0.000 1.048 53 K CA 1.613 57.806 56.287 -0.157 0.000 0.928 53 K CB -0.442 31.928 32.500 -0.217 0.000 0.713 53 K HN 0.566 nan 8.250 nan 0.000 0.442 54 H N 0.039 119.059 119.070 -0.083 0.000 2.321 54 H HA -0.081 4.472 4.556 -0.005 0.000 0.300 54 H C 2.242 177.517 175.328 -0.089 0.000 1.087 54 H CA 0.727 56.698 56.048 -0.128 0.000 1.319 54 H CB -0.016 29.726 29.762 -0.034 0.000 1.379 54 H HN 0.278 nan 8.280 nan 0.000 0.501 55 A N 1.031 123.954 122.820 0.172 0.000 1.908 55 A HA -0.262 4.055 4.320 -0.005 0.000 0.218 55 A C 2.030 179.685 177.584 0.118 0.000 1.181 55 A CA 2.040 54.195 52.037 0.197 0.000 0.627 55 A CB -0.478 18.584 19.000 0.104 0.000 0.818 55 A HN 0.405 nan 8.150 nan 0.000 0.445 56 D N -0.649 119.773 120.400 0.038 0.000 2.117 56 D HA -0.148 4.489 4.640 -0.005 0.000 0.197 56 D C 2.179 178.483 176.300 0.007 0.000 0.987 56 D CA 1.340 55.349 54.000 0.015 0.000 0.829 56 D CB -0.212 40.578 40.800 -0.016 0.000 0.961 56 D HN 0.451 nan 8.370 nan 0.000 0.460 57 R N -1.183 119.288 120.500 -0.049 0.000 2.081 57 R HA -0.154 4.183 4.340 -0.005 0.000 0.235 57 R C 2.426 178.687 176.300 -0.065 0.000 1.131 57 R CA 1.224 57.262 56.100 -0.103 0.000 0.960 57 R CB -0.417 29.763 30.300 -0.200 0.000 0.856 57 R HN 0.325 nan 8.270 nan 0.000 0.436 58 Y N 0.778 121.109 120.300 0.053 0.000 2.145 58 Y HA -0.167 4.380 4.550 -0.005 0.000 0.286 58 Y C 2.183 178.113 175.900 0.051 0.000 1.145 58 Y CA 0.970 59.101 58.100 0.052 0.000 1.148 58 Y CB -0.495 37.994 38.460 0.048 0.000 0.981 58 Y HN -0.015 nan 8.280 nan 0.000 0.507 59 I N 0.014 120.701 120.570 0.195 0.000 2.163 59 I HA -0.321 3.846 4.170 -0.005 0.000 0.243 59 I C 2.224 178.404 176.117 0.105 0.000 1.085 59 I CA 1.716 63.088 61.300 0.121 0.000 1.347 59 I CB -0.419 37.629 38.000 0.080 0.000 1.044 59 I HN 0.274 nan 8.210 nan 0.000 0.408 60 E N 0.129 120.381 120.200 0.087 0.000 2.110 60 E HA -0.262 4.085 4.350 -0.005 0.000 0.193 60 E C 2.236 178.916 176.600 0.135 0.000 0.988 60 E CA 0.918 57.368 56.400 0.083 0.000 0.804 60 E CB -0.085 29.638 29.700 0.039 0.000 0.745 60 E HN 0.236 nan 8.360 nan 0.000 0.458 61 R N 1.249 121.835 120.500 0.143 0.000 2.066 61 R HA -0.063 4.274 4.340 -0.005 0.000 0.232 61 R C 2.052 178.483 176.300 0.218 0.000 1.131 61 R CA 1.106 57.328 56.100 0.202 0.000 0.955 61 R CB -0.471 29.936 30.300 0.179 0.000 0.851 61 R HN 0.129 nan 8.270 nan 0.000 0.432 62 I N 0.071 120.743 120.570 0.170 0.000 2.208 62 I HA -0.276 3.891 4.170 -0.005 0.000 0.245 62 I C 1.679 177.853 176.117 0.095 0.000 1.097 62 I CA 0.770 62.142 61.300 0.120 0.000 1.363 62 I CB -0.273 37.785 38.000 0.097 0.000 1.051 62 I HN 0.168 nan 8.210 nan 0.000 0.413 63 L N -0.120 121.170 121.223 0.112 0.000 2.056 63 L HA -0.216 4.122 4.340 -0.005 0.000 0.207 63 L C 2.332 179.276 176.870 0.122 0.000 1.078 63 L CA 1.822 56.719 54.840 0.095 0.000 0.749 63 L CB -1.314 40.802 42.059 0.095 0.000 0.901 63 L HN 0.220 nan 8.230 nan 0.000 0.433 64 F N 0.098 120.064 119.950 0.028 0.000 2.134 64 F HA -0.190 4.334 4.527 -0.005 0.000 0.299 64 F C 2.028 177.844 175.800 0.026 0.000 1.097 64 F CA 1.443 59.458 58.000 0.025 0.000 1.264 64 F CB -0.309 38.707 39.000 0.026 0.000 1.001 64 F HN 0.000 nan 8.300 nan 0.000 0.479 65 L N 0.358 121.482 121.223 -0.165 0.000 2.610 65 L HA 0.010 4.347 4.340 -0.005 0.000 0.232 65 L C 0.447 177.216 176.870 -0.167 0.000 1.149 65 L CA 0.785 55.468 54.840 -0.263 0.000 0.872 65 L CB -0.784 41.237 42.059 -0.062 0.000 0.992 65 L HN 0.245 nan 8.230 nan 0.000 0.447 66 E N -1.066 119.067 120.200 -0.111 0.000 2.957 66 E HA -0.148 4.199 4.350 -0.005 0.000 0.287 66 E C 0.653 177.231 176.600 -0.035 0.000 0.976 66 E CA 0.242 56.600 56.400 -0.070 0.000 0.907 66 E CB -1.676 27.967 29.700 -0.095 0.000 1.456 66 E HN 0.615 nan 8.360 nan 0.000 0.421 67 G N -0.098 108.693 108.800 -0.015 0.000 2.557 67 G HA2 0.601 4.558 3.960 -0.005 0.000 0.302 67 G HA3 0.601 4.558 3.960 -0.005 0.000 0.302 67 G C -0.674 174.229 174.900 0.004 0.000 1.311 67 G CA -0.762 44.335 45.100 -0.005 0.000 1.030 67 G HN -0.024 nan 8.290 nan 0.000 0.509 68 L N 1.617 122.841 121.223 0.000 0.000 2.277 68 L HA 0.391 4.728 4.340 -0.005 0.000 0.284 68 L C -2.057 174.816 176.870 0.004 0.000 1.028 68 L CA -2.353 52.488 54.840 0.001 0.000 0.835 68 L CB 0.951 43.005 42.059 -0.007 0.000 1.215 68 L HN 0.207 nan 8.230 nan 0.000 0.425 69 P HA 0.077 nan 4.420 nan 0.000 0.268 69 P C -0.369 176.933 177.300 0.002 0.000 1.204 69 P CA -0.056 63.054 63.100 0.017 0.000 0.768 69 P CB 0.488 32.208 31.700 0.032 0.000 0.842 70 N N 3.197 121.893 118.700 -0.008 0.000 2.546 70 N HA 0.169 4.906 4.740 -0.005 0.000 0.238 70 N C -0.412 175.088 175.510 -0.017 0.000 0.984 70 N CA -0.221 52.819 53.050 -0.017 0.000 0.935 70 N CB -0.003 38.468 38.487 -0.027 0.000 1.122 70 N HN 0.115 nan 8.380 nan 0.000 0.510 71 L N 2.652 123.866 121.223 -0.015 0.000 2.728 71 L HA 0.291 4.628 4.340 -0.005 0.000 0.238 71 L C 1.815 178.671 176.870 -0.023 0.000 1.143 71 L CA 0.141 54.970 54.840 -0.018 0.000 0.937 71 L CB 0.255 42.306 42.059 -0.014 0.000 1.225 71 L HN 0.516 nan 8.230 nan 0.000 0.507 72 Q N 0.039 119.825 119.800 -0.023 0.000 2.163 72 Q HA 0.031 4.368 4.340 -0.005 0.000 0.198 72 Q C -0.084 175.900 176.000 -0.027 0.000 0.954 72 Q CA 1.025 56.814 55.803 -0.024 0.000 0.851 72 Q CB 0.426 29.151 28.738 -0.022 0.000 0.928 72 Q HN 0.269 nan 8.270 nan 0.000 0.459 73 D N 0.662 121.045 120.400 -0.029 0.000 2.249 73 D HA 0.274 4.911 4.640 -0.005 0.000 0.246 73 D C -1.077 175.203 176.300 -0.033 0.000 1.114 73 D CA -0.256 53.725 54.000 -0.030 0.000 0.854 73 D CB 1.472 42.252 40.800 -0.032 0.000 1.132 73 D HN 0.119 nan 8.370 nan 0.000 0.461 74 L N 2.352 123.555 121.223 -0.032 0.000 2.343 74 L HA 0.494 4.831 4.340 -0.005 0.000 0.278 74 L C 0.566 177.417 176.870 -0.032 0.000 0.996 74 L CA -0.356 54.463 54.840 -0.035 0.000 0.831 74 L CB 1.577 43.614 42.059 -0.037 0.000 1.232 74 L HN 0.398 nan 8.230 nan 0.000 0.413 75 G N 2.965 111.745 108.800 -0.033 0.000 2.712 75 G HA2 0.055 4.012 3.960 -0.005 0.000 0.258 75 G HA3 0.055 4.012 3.960 -0.005 0.000 0.258 75 G C -0.385 174.500 174.900 -0.025 0.000 1.241 75 G CA -0.612 44.471 45.100 -0.027 0.000 0.923 75 G HN 0.623 nan 8.290 nan 0.000 0.548 76 K N -0.203 120.187 120.400 -0.016 0.000 2.412 76 K HA 0.102 4.419 4.320 -0.005 0.000 0.284 76 K C -0.305 176.287 176.600 -0.013 0.000 1.046 76 K CA -0.391 55.889 56.287 -0.011 0.000 0.999 76 K CB 0.362 32.862 32.500 -0.001 0.000 0.941 76 K HN 0.047 nan 8.250 nan 0.000 0.474 77 L N 3.596 124.807 121.223 -0.019 0.000 2.417 77 L HA 0.145 4.482 4.340 -0.005 0.000 0.268 77 L C 0.310 177.182 176.870 0.005 0.000 1.158 77 L CA 0.359 55.184 54.840 -0.025 0.000 0.819 77 L CB 0.541 42.575 42.059 -0.043 0.000 1.112 77 L HN 0.500 nan 8.230 nan 0.000 0.458 78 N N 3.145 121.860 118.700 0.024 0.000 2.746 78 N HA 0.288 5.025 4.740 -0.005 0.000 0.250 78 N C -1.064 174.520 175.510 0.123 0.000 1.146 78 N CA -0.402 52.690 53.050 0.069 0.000 0.828 78 N CB 1.190 39.727 38.487 0.083 0.000 1.158 78 N HN 0.282 nan 8.380 nan 0.000 0.519 79 I N 1.075 121.714 120.570 0.115 0.000 2.352 79 I HA 0.293 4.460 4.170 -0.005 0.000 0.290 79 I C 1.468 177.740 176.117 0.258 0.000 1.036 79 I CA -0.473 60.959 61.300 0.219 0.000 1.336 79 I CB 0.418 38.475 38.000 0.096 0.000 1.407 79 I HN 0.237 nan 8.210 nan 0.000 0.497 80 G N 4.679 113.690 108.800 0.353 0.000 2.562 80 G HA2 0.353 4.310 3.960 -0.005 0.000 0.275 80 G HA3 0.353 4.310 3.960 -0.005 0.000 0.275 80 G C 0.346 175.347 174.900 0.169 0.000 1.196 80 G CA -0.264 44.941 45.100 0.175 0.000 0.908 80 G HN 0.725 nan 8.290 nan 0.000 0.524 81 E N -1.246 119.051 120.200 0.161 0.000 2.473 81 E HA 0.138 4.486 4.350 -0.005 0.000 0.204 81 E C -0.435 176.324 176.600 0.265 0.000 0.994 81 E CA 0.211 56.737 56.400 0.210 0.000 0.945 81 E CB 0.592 30.378 29.700 0.144 0.000 0.990 81 E HN 0.751 nan 8.360 nan 0.000 0.493 82 D N -2.472 118.045 120.400 0.194 0.000 2.559 82 D HA 0.167 4.804 4.640 -0.005 0.000 0.250 82 D C 0.764 177.181 176.300 0.194 0.000 1.135 82 D CA -0.807 53.262 54.000 0.115 0.000 0.955 82 D CB 1.316 42.114 40.800 -0.004 0.000 1.442 82 D HN -0.288 nan 8.370 nan 0.000 0.471 83 V N 0.128 120.163 119.914 0.202 0.000 2.252 83 V HA -0.285 3.832 4.120 -0.005 0.000 0.249 83 V C 2.351 178.538 176.094 0.155 0.000 1.056 83 V CA 2.412 64.904 62.300 0.320 0.000 1.022 83 V CB -0.827 31.143 31.823 0.245 0.000 0.641 83 V HN 0.792 nan 8.190 nan 0.000 0.445 84 E N -0.218 120.001 120.200 0.031 0.000 2.058 84 E HA -0.303 4.044 4.350 -0.005 0.000 0.194 84 E C 2.318 178.926 176.600 0.012 0.000 0.997 84 E CA 1.740 58.122 56.400 -0.030 0.000 0.801 84 E CB -0.132 29.524 29.700 -0.072 0.000 0.746 84 E HN 0.710 nan 8.360 nan 0.000 0.450 85 E N -0.268 119.954 120.200 0.037 0.000 2.110 85 E HA -0.212 4.135 4.350 -0.005 0.000 0.193 85 E C 2.101 178.735 176.600 0.057 0.000 0.988 85 E CA 1.211 57.640 56.400 0.049 0.000 0.804 85 E CB 0.012 29.750 29.700 0.062 0.000 0.745 85 E HN 0.316 nan 8.360 nan 0.000 0.458 86 M N -0.145 119.466 119.600 0.020 0.000 2.099 86 M HA -0.178 4.299 4.480 -0.005 0.000 0.262 86 M C 2.105 178.415 176.300 0.016 0.000 1.067 86 M CA 0.977 56.164 55.300 -0.187 0.000 1.124 86 M CB -0.147 32.155 32.600 -0.497 0.000 1.353 86 M HN 0.146 nan 8.290 nan 0.000 0.410 87 L N 0.160 121.446 121.223 0.105 0.000 2.046 87 L HA -0.146 4.191 4.340 -0.005 0.000 0.208 87 L C 2.453 179.374 176.870 0.085 0.000 1.077 87 L CA 1.838 56.754 54.840 0.127 0.000 0.747 87 L CB -0.983 41.109 42.059 0.054 0.000 0.896 87 L HN 0.237 nan 8.230 nan 0.000 0.432 88 R N -1.478 119.054 120.500 0.053 0.000 2.096 88 R HA -0.148 4.189 4.340 -0.005 0.000 0.235 88 R C 2.497 178.851 176.300 0.090 0.000 1.127 88 R CA 1.449 57.577 56.100 0.046 0.000 0.968 88 R CB -0.510 29.805 30.300 0.026 0.000 0.861 88 R HN 0.330 nan 8.270 nan 0.000 0.440 89 S N 0.770 116.553 115.700 0.138 0.000 2.368 89 S HA -0.134 4.334 4.470 -0.005 0.000 0.224 89 S C 1.309 176.052 174.600 0.238 0.000 1.029 89 S CA 1.384 59.696 58.200 0.186 0.000 0.988 89 S CB -0.113 63.235 63.200 0.245 0.000 0.838 89 S HN 0.198 nan 8.310 nan 0.000 0.462 90 D N 1.277 121.861 120.400 0.307 0.000 2.123 90 D HA -0.086 4.551 4.640 -0.005 0.000 0.196 90 D C 1.904 178.322 176.300 0.198 0.000 0.992 90 D CA 0.955 55.174 54.000 0.365 0.000 0.833 90 D CB -0.623 40.356 40.800 0.298 0.000 0.954 90 D HN 0.368 nan 8.370 nan 0.000 0.455 91 L N 1.002 122.284 121.223 0.098 0.000 2.012 91 L HA -0.107 4.230 4.340 -0.005 0.000 0.210 91 L C 2.108 179.016 176.870 0.062 0.000 1.073 91 L CA 2.004 56.864 54.840 0.034 0.000 0.748 91 L CB -0.905 41.159 42.059 0.009 0.000 0.891 91 L HN -0.004 nan 8.230 nan 0.000 0.431 92 A N -0.837 122.031 122.820 0.079 0.000 1.933 92 A HA -0.192 4.125 4.320 -0.005 0.000 0.218 92 A C 2.245 179.883 177.584 0.089 0.000 1.175 92 A CA 1.851 53.932 52.037 0.073 0.000 0.628 92 A CB -0.971 18.070 19.000 0.068 0.000 0.814 92 A HN 0.506 nan 8.150 nan 0.000 0.444 93 L N -0.256 121.044 121.223 0.129 0.000 2.056 93 L HA -0.118 4.220 4.340 -0.005 0.000 0.207 93 L C 2.213 179.169 176.870 0.143 0.000 1.078 93 L CA 2.111 57.033 54.840 0.137 0.000 0.749 93 L CB -0.503 41.664 42.059 0.181 0.000 0.901 93 L HN 0.350 nan 8.230 nan 0.000 0.433 94 E N -0.525 119.775 120.200 0.167 0.000 2.077 94 E HA -0.184 4.163 4.350 -0.005 0.000 0.193 94 E C 2.214 178.874 176.600 0.100 0.000 0.989 94 E CA 1.006 57.498 56.400 0.154 0.000 0.800 94 E CB -0.337 29.423 29.700 0.100 0.000 0.746 94 E HN 0.319 nan 8.360 nan 0.000 0.452 95 L N 1.853 123.120 121.223 0.074 0.000 2.017 95 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 95 L C 1.858 178.761 176.870 0.054 0.000 1.073 95 L CA 1.680 56.553 54.840 0.056 0.000 0.745 95 L CB -0.928 41.157 42.059 0.043 0.000 0.894 95 L HN 0.022 nan 8.230 nan 0.000 0.432 96 D N -0.812 119.622 120.400 0.057 0.000 2.144 96 D HA -0.133 4.504 4.640 -0.005 0.000 0.199 96 D C 2.107 178.438 176.300 0.051 0.000 0.984 96 D CA 1.415 55.444 54.000 0.049 0.000 0.834 96 D CB -0.253 40.574 40.800 0.045 0.000 0.955 96 D HN 0.406 nan 8.370 nan 0.000 0.465 97 G N 0.684 109.524 108.800 0.066 0.000 2.408 97 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.217 97 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.217 97 G C 1.716 176.654 174.900 0.063 0.000 1.150 97 G CA 1.012 46.153 45.100 0.068 0.000 0.776 97 G HN 0.379 nan 8.290 nan 0.000 0.542 98 A N 0.524 123.383 122.820 0.065 0.000 1.933 98 A HA 0.035 4.352 4.320 -0.005 0.000 0.218 98 A C 2.283 179.888 177.584 0.036 0.000 1.175 98 A CA 1.867 53.935 52.037 0.053 0.000 0.628 98 A CB -0.344 18.689 19.000 0.054 0.000 0.814 98 A HN 0.248 nan 8.150 nan 0.000 0.444 99 K N 0.119 120.541 120.400 0.036 0.000 2.009 99 K HA -0.183 4.134 4.320 -0.005 0.000 0.210 99 K C 1.799 178.414 176.600 0.025 0.000 1.049 99 K CA 2.015 58.319 56.287 0.029 0.000 0.929 99 K CB -0.508 32.011 32.500 0.032 0.000 0.714 99 K HN 0.695 nan 8.250 nan 0.000 0.440 100 N N 0.603 119.323 118.700 0.033 0.000 2.120 100 N HA -0.147 4.590 4.740 -0.005 0.000 0.188 100 N C 2.072 177.583 175.510 0.002 0.000 1.024 100 N CA 0.789 53.862 53.050 0.038 0.000 0.852 100 N CB -0.090 38.425 38.487 0.046 0.000 1.003 100 N HN 0.060 nan 8.380 nan 0.000 0.424 101 L N 1.108 122.336 121.223 0.008 0.000 2.012 101 L HA -0.186 4.151 4.340 -0.005 0.000 0.210 101 L C 2.522 179.370 176.870 -0.036 0.000 1.073 101 L CA 1.299 56.137 54.840 -0.003 0.000 0.748 101 L CB -0.229 41.847 42.059 0.030 0.000 0.891 101 L HN 0.175 nan 8.230 nan 0.000 0.431 102 R N -0.464 120.024 120.500 -0.020 0.000 2.096 102 R HA -0.257 4.080 4.340 -0.005 0.000 0.240 102 R C 2.227 178.491 176.300 -0.060 0.000 1.139 102 R CA 2.005 58.090 56.100 -0.025 0.000 0.952 102 R CB -0.413 29.884 30.300 -0.004 0.000 0.854 102 R HN 0.425 nan 8.270 nan 0.000 0.436 103 E N 0.372 120.528 120.200 -0.074 0.000 2.058 103 E HA -0.209 4.138 4.350 -0.005 0.000 0.194 103 E C 1.961 178.359 176.600 -0.336 0.000 0.997 103 E CA 1.305 57.635 56.400 -0.117 0.000 0.801 103 E CB -0.065 29.616 29.700 -0.032 0.000 0.746 103 E HN 0.384 nan 8.360 nan 0.000 0.450 104 A N 0.855 123.365 122.820 -0.516 0.000 1.902 104 A HA -0.157 4.160 4.320 -0.005 0.000 0.217 104 A C 2.162 179.566 177.584 -0.300 0.000 1.181 104 A CA 1.310 52.889 52.037 -0.764 0.000 0.623 104 A CB -0.608 18.096 19.000 -0.493 0.000 0.818 104 A HN 0.344 nan 8.150 nan 0.000 0.443 105 I N -0.290 120.187 120.570 -0.156 0.000 2.226 105 I HA -0.210 3.957 4.170 -0.005 0.000 0.245 105 I C 2.684 178.758 176.117 -0.070 0.000 1.100 105 I CA 1.151 62.407 61.300 -0.073 0.000 1.374 105 I CB -0.527 37.452 38.000 -0.034 0.000 1.057 105 I HN 0.396 nan 8.210 nan 0.000 0.413 106 G N -0.173 108.585 108.800 -0.070 0.000 2.421 106 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.216 106 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.216 106 G C 1.640 176.510 174.900 -0.051 0.000 1.171 106 G CA 0.804 45.878 45.100 -0.043 0.000 0.775 106 G HN 0.394 nan 8.290 nan 0.000 0.543 107 Y N 1.921 122.125 120.300 -0.159 0.000 2.220 107 Y HA 0.158 4.705 4.550 -0.005 0.000 0.291 107 Y C 2.894 178.735 175.900 -0.098 0.000 1.129 107 Y CA 1.147 59.185 58.100 -0.104 0.000 1.161 107 Y CB -0.404 38.021 38.460 -0.059 0.000 0.997 107 Y HN 0.243 nan 8.280 nan 0.000 0.522 108 A N 0.049 122.744 122.820 -0.207 0.000 1.917 108 A HA -0.297 4.020 4.320 -0.005 0.000 0.219 108 A C 1.927 179.289 177.584 -0.371 0.000 1.182 108 A CA 2.249 54.138 52.037 -0.246 0.000 0.633 108 A CB -1.255 17.693 19.000 -0.087 0.000 0.819 108 A HN 0.649 nan 8.150 nan 0.000 0.448 109 D N -0.306 119.929 120.400 -0.275 0.000 2.123 109 D HA -0.157 4.480 4.640 -0.005 0.000 0.196 109 D C 2.207 178.244 176.300 -0.438 0.000 0.992 109 D CA 1.959 55.803 54.000 -0.260 0.000 0.833 109 D CB 0.006 40.767 40.800 -0.065 0.000 0.954 109 D HN 0.530 nan 8.370 nan 0.000 0.455 110 S N -0.617 114.832 115.700 -0.419 0.000 2.489 110 S HA -0.077 4.390 4.470 -0.005 0.000 0.228 110 S C 1.812 176.118 174.600 -0.490 0.000 0.995 110 S CA 0.716 58.670 58.200 -0.410 0.000 0.934 110 S CB 0.000 63.051 63.200 -0.249 0.000 0.771 110 S HN 0.263 nan 8.310 nan 0.000 0.522 111 V N -2.368 117.201 119.914 -0.575 0.000 3.514 111 V HA 0.440 4.557 4.120 -0.005 0.000 0.301 111 V C 0.386 176.331 176.094 -0.248 0.000 1.346 111 V CA 0.046 62.139 62.300 -0.346 0.000 1.156 111 V CB -1.972 29.645 31.823 -0.342 0.000 1.029 111 V HN 0.546 nan 8.190 nan 0.000 0.428 112 H N -0.941 117.802 119.070 -0.545 0.000 3.109 112 H HA -0.154 4.399 4.556 -0.005 0.000 0.245 112 H C 0.466 175.275 175.328 -0.866 0.000 1.187 112 H CA 1.113 56.606 56.048 -0.925 0.000 1.136 112 H CB -1.782 27.760 29.762 -0.365 0.000 1.243 112 H HN 0.636 nan 8.280 nan 0.000 0.328 113 D N 0.261 120.361 120.400 -0.500 0.000 2.608 113 D HA 0.033 4.670 4.640 -0.005 0.000 0.224 113 D C 0.600 176.774 176.300 -0.209 0.000 1.123 113 D CA -0.004 53.851 54.000 -0.241 0.000 1.030 113 D CB -0.355 40.383 40.800 -0.104 0.000 1.093 113 D HN 0.384 nan 8.370 nan 0.000 0.497 114 Y N 0.823 121.146 120.300 0.038 0.000 2.373 114 Y HA -0.109 4.438 4.550 -0.005 0.000 0.293 114 Y C 2.335 178.251 175.900 0.027 0.000 1.129 114 Y CA 0.566 58.679 58.100 0.021 0.000 1.226 114 Y CB -0.479 37.998 38.460 0.028 0.000 1.000 114 Y HN 0.307 nan 8.280 nan 0.000 0.549 115 V N -1.629 118.387 119.914 0.169 0.000 2.548 115 V HA -0.169 3.948 4.120 -0.005 0.000 0.249 115 V C 1.982 178.129 176.094 0.088 0.000 1.055 115 V CA 2.215 64.583 62.300 0.114 0.000 1.065 115 V CB -0.548 31.330 31.823 0.092 0.000 0.681 115 V HN 0.326 nan 8.190 nan 0.000 0.462 116 S N 0.390 116.145 115.700 0.092 0.000 2.368 116 S HA -0.195 4.272 4.470 -0.005 0.000 0.225 116 S C 1.995 176.638 174.600 0.072 0.000 1.030 116 S CA 2.028 60.282 58.200 0.091 0.000 0.999 116 S CB -0.532 62.729 63.200 0.102 0.000 0.844 116 S HN 0.769 nan 8.310 nan 0.000 0.459 117 R N 1.343 121.878 120.500 0.058 0.000 2.083 117 R HA -0.173 4.164 4.340 -0.005 0.000 0.237 117 R C 1.962 178.293 176.300 0.052 0.000 1.137 117 R CA 2.064 58.195 56.100 0.051 0.000 0.951 117 R CB -0.519 29.824 30.300 0.071 0.000 0.851 117 R HN 0.362 nan 8.270 nan 0.000 0.434 118 D N -0.183 120.255 120.400 0.064 0.000 2.117 118 D HA -0.227 4.410 4.640 -0.005 0.000 0.197 118 D C 2.073 178.382 176.300 0.015 0.000 0.987 118 D CA 1.691 55.716 54.000 0.041 0.000 0.829 118 D CB -0.041 40.787 40.800 0.047 0.000 0.961 118 D HN 0.327 nan 8.370 nan 0.000 0.460 119 M N -0.520 119.086 119.600 0.010 0.000 2.117 119 M HA -0.171 4.306 4.480 -0.005 0.000 0.262 119 M C 1.858 178.129 176.300 -0.049 0.000 1.065 119 M CA 1.353 56.636 55.300 -0.029 0.000 1.114 119 M CB -0.110 32.468 32.600 -0.036 0.000 1.361 119 M HN 0.115 nan 8.290 nan 0.000 0.408 120 M N 0.026 119.626 119.600 0.000 0.000 2.229 120 M HA -0.133 4.345 4.480 -0.005 0.000 0.264 120 M C 1.992 178.287 176.300 -0.008 0.000 1.063 120 M CA 1.343 56.654 55.300 0.018 0.000 1.114 120 M CB -0.385 32.261 32.600 0.076 0.000 1.387 120 M HN 0.333 nan 8.290 nan 0.000 0.420 121 I N 0.145 120.714 120.570 -0.002 0.000 2.315 121 I HA -0.259 3.908 4.170 -0.005 0.000 0.248 121 I C 2.155 178.264 176.117 -0.013 0.000 1.117 121 I CA 1.337 62.636 61.300 -0.002 0.000 1.404 121 I CB -0.360 37.645 38.000 0.008 0.000 1.071 121 I HN 0.320 nan 8.210 nan 0.000 0.419 122 E N 0.896 121.081 120.200 -0.024 0.000 2.077 122 E HA -0.218 4.129 4.350 -0.005 0.000 0.193 122 E C 2.283 178.850 176.600 -0.056 0.000 0.989 122 E CA 1.346 57.731 56.400 -0.025 0.000 0.800 122 E CB -0.113 29.573 29.700 -0.022 0.000 0.746 122 E HN 0.503 nan 8.360 nan 0.000 0.452 123 I N 0.719 121.206 120.570 -0.138 0.000 2.226 123 I HA -0.248 3.919 4.170 -0.005 0.000 0.245 123 I C 2.462 178.485 176.117 -0.155 0.000 1.100 123 I CA 0.498 61.612 61.300 -0.309 0.000 1.374 123 I CB -0.146 37.576 38.000 -0.464 0.000 1.057 123 I HN 0.127 nan 8.210 nan 0.000 0.413 124 L N 1.065 122.253 121.223 -0.059 0.000 2.083 124 L HA -0.207 4.130 4.340 -0.005 0.000 0.209 124 L C 2.603 179.489 176.870 0.026 0.000 1.083 124 L CA 1.777 56.617 54.840 -0.000 0.000 0.752 124 L CB -0.685 41.380 42.059 0.010 0.000 0.899 124 L HN 0.093 nan 8.230 nan 0.000 0.433 125 R N -0.655 119.857 120.500 0.020 0.000 2.081 125 R HA -0.174 4.163 4.340 -0.005 0.000 0.235 125 R C 1.867 178.211 176.300 0.072 0.000 1.131 125 R CA 1.848 57.974 56.100 0.042 0.000 0.960 125 R CB -0.257 30.062 30.300 0.032 0.000 0.856 125 R HN 0.425 nan 8.270 nan 0.000 0.436 126 D N 0.311 120.759 120.400 0.078 0.000 2.144 126 D HA -0.147 4.490 4.640 -0.005 0.000 0.199 126 D C 1.803 178.216 176.300 0.187 0.000 0.984 126 D CA 1.030 55.117 54.000 0.144 0.000 0.834 126 D CB -0.103 40.838 40.800 0.236 0.000 0.955 126 D HN 0.285 nan 8.370 nan 0.000 0.465 127 E N 0.939 121.236 120.200 0.162 0.000 2.072 127 E HA -0.129 4.219 4.350 -0.005 0.000 0.191 127 E C 1.989 178.701 176.600 0.186 0.000 0.985 127 E CA 0.570 57.097 56.400 0.211 0.000 0.801 127 E CB -0.238 29.560 29.700 0.162 0.000 0.750 127 E HN 0.515 nan 8.360 nan 0.000 0.452 128 E N 0.316 120.594 120.200 0.129 0.000 2.153 128 E HA -0.108 4.239 4.350 -0.005 0.000 0.194 128 E C 2.138 178.819 176.600 0.135 0.000 0.988 128 E CA 0.844 57.309 56.400 0.109 0.000 0.811 128 E CB -0.219 29.528 29.700 0.077 0.000 0.746 128 E HN 0.294 nan 8.360 nan 0.000 0.466 129 G N 0.432 109.324 108.800 0.154 0.000 2.440 129 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.218 129 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.218 129 G C 1.338 176.395 174.900 0.262 0.000 1.154 129 G CA 1.097 46.303 45.100 0.176 0.000 0.767 129 G HN 0.374 nan 8.290 nan 0.000 0.552 130 H N 0.143 119.304 119.070 0.152 0.000 2.357 130 H HA 0.048 4.601 4.556 -0.005 0.000 0.301 130 H C 2.664 178.127 175.328 0.225 0.000 1.082 130 H CA 0.841 56.998 56.048 0.181 0.000 1.342 130 H CB 0.032 29.880 29.762 0.142 0.000 1.389 130 H HN 0.341 nan 8.280 nan 0.000 0.511 131 I N 0.875 121.505 120.570 0.100 0.000 2.208 131 I HA -0.286 3.881 4.170 -0.005 0.000 0.245 131 I C 2.403 178.562 176.117 0.070 0.000 1.097 131 I CA 1.628 62.943 61.300 0.025 0.000 1.363 131 I CB -0.283 37.742 38.000 0.042 0.000 1.051 131 I HN 0.348 nan 8.210 nan 0.000 0.413 132 D N -0.005 120.469 120.400 0.123 0.000 2.097 132 D HA -0.273 4.364 4.640 -0.005 0.000 0.195 132 D C 1.945 178.326 176.300 0.136 0.000 0.989 132 D CA 1.360 55.427 54.000 0.112 0.000 0.827 132 D CB -0.249 40.626 40.800 0.126 0.000 0.966 132 D HN 0.399 nan 8.370 nan 0.000 0.456 133 W N 0.351 121.684 121.300 0.055 0.000 2.333 133 W HA -0.171 4.487 4.660 -0.003 0.000 0.316 133 W C 1.978 178.520 176.519 0.039 0.000 1.215 133 W CA 0.913 58.299 57.345 0.067 0.000 1.278 133 W CB -0.477 29.059 29.460 0.126 0.000 1.154 133 W HN -0.001 nan 8.180 nan 0.000 0.486 134 L N 1.125 122.432 121.223 0.140 0.000 1.990 134 L HA -0.243 4.094 4.340 -0.005 0.000 0.213 134 L C 2.316 179.071 176.870 -0.192 0.000 1.072 134 L CA 2.220 57.003 54.840 -0.095 0.000 0.755 134 L CB -1.742 40.299 42.059 -0.029 0.000 0.889 134 L HN 0.176 nan 8.230 nan 0.000 0.432 135 E N -1.356 118.780 120.200 -0.106 0.000 2.085 135 E HA -0.208 4.139 4.350 -0.005 0.000 0.194 135 E C 1.949 178.459 176.600 -0.149 0.000 0.994 135 E CA 1.835 58.174 56.400 -0.103 0.000 0.801 135 E CB -0.122 29.548 29.700 -0.050 0.000 0.743 135 E HN 0.512 nan 8.360 nan 0.000 0.453 136 T N 1.238 115.688 114.554 -0.174 0.000 2.708 136 T HA -0.137 4.210 4.350 -0.005 0.000 0.266 136 T C 1.611 176.147 174.700 -0.273 0.000 1.037 136 T CA 1.007 62.993 62.100 -0.190 0.000 1.146 136 T CB -0.144 68.629 68.868 -0.159 0.000 0.865 136 T HN 0.089 nan 8.240 nan 0.000 0.435 137 E N 1.250 121.171 120.200 -0.465 0.000 2.058 137 E HA -0.061 4.286 4.350 -0.005 0.000 0.194 137 E C 2.343 178.702 176.600 -0.403 0.000 0.997 137 E CA 0.884 57.004 56.400 -0.467 0.000 0.801 137 E CB -0.609 28.633 29.700 -0.763 0.000 0.746 137 E HN 0.454 nan 8.360 nan 0.000 0.450 138 L N 1.165 122.183 121.223 -0.342 0.000 2.079 138 L HA -0.217 4.120 4.340 -0.005 0.000 0.210 138 L C 2.095 178.821 176.870 -0.241 0.000 1.081 138 L CA 1.197 55.865 54.840 -0.287 0.000 0.752 138 L CB -0.349 41.595 42.059 -0.191 0.000 0.896 138 L HN 0.006 nan 8.230 nan 0.000 0.433 139 D N -0.043 120.244 120.400 -0.188 0.000 2.117 139 D HA -0.136 4.501 4.640 -0.005 0.000 0.198 139 D C 2.394 178.613 176.300 -0.134 0.000 0.982 139 D CA 1.075 54.992 54.000 -0.137 0.000 0.828 139 D CB -0.138 40.602 40.800 -0.101 0.000 0.967 139 D HN 0.252 nan 8.370 nan 0.000 0.464 140 L N 0.435 121.570 121.223 -0.147 0.000 2.083 140 L HA -0.139 4.198 4.340 -0.005 0.000 0.209 140 L C 2.467 179.265 176.870 -0.120 0.000 1.083 140 L CA 0.617 55.409 54.840 -0.080 0.000 0.752 140 L CB -0.278 41.793 42.059 0.020 0.000 0.899 140 L HN 0.040 nan 8.230 nan 0.000 0.433 141 I N -0.691 119.669 120.570 -0.349 0.000 2.208 141 I HA -0.307 3.860 4.170 -0.005 0.000 0.245 141 I C 2.785 178.796 176.117 -0.177 0.000 1.097 141 I CA 1.252 62.305 61.300 -0.411 0.000 1.363 141 I CB -0.309 37.337 38.000 -0.590 0.000 1.051 141 I HN 0.404 nan 8.210 nan 0.000 0.413 142 Q N 1.339 121.047 119.800 -0.153 0.000 2.123 142 Q HA -0.179 4.158 4.340 -0.005 0.000 0.199 142 Q C 2.061 178.023 176.000 -0.063 0.000 0.966 142 Q CA 1.586 57.331 55.803 -0.097 0.000 0.845 142 Q CB 0.134 28.816 28.738 -0.093 0.000 0.907 142 Q HN 0.467 nan 8.270 nan 0.000 0.439 143 K N 0.055 120.420 120.400 -0.057 0.000 2.116 143 K HA -0.023 4.295 4.320 -0.005 0.000 0.203 143 K C 2.089 178.679 176.600 -0.017 0.000 1.052 143 K CA 1.413 57.680 56.287 -0.033 0.000 0.952 143 K CB -0.009 32.473 32.500 -0.030 0.000 0.729 143 K HN 0.311 nan 8.250 nan 0.000 0.446 144 M N -1.657 117.941 119.600 -0.004 0.000 2.414 144 M HA 0.283 4.760 4.480 -0.005 0.000 0.251 144 M C 0.305 176.614 176.300 0.016 0.000 1.116 144 M CA 0.386 55.695 55.300 0.015 0.000 1.056 144 M CB 0.853 33.477 32.600 0.040 0.000 1.388 144 M HN 0.027 nan 8.290 nan 0.000 0.487 145 G N 1.898 110.699 108.800 0.002 0.000 2.705 145 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.686 145 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.686 145 G C -0.369 174.548 174.900 0.028 0.000 1.285 145 G CA -0.274 44.825 45.100 -0.001 0.000 0.800 145 G HN 0.359 nan 8.290 nan 0.000 0.611 146 L N 0.684 121.912 121.223 0.008 0.000 2.017 146 L HA -0.012 4.325 4.340 -0.005 0.000 0.208 146 L C 2.861 179.771 176.870 0.066 0.000 1.073 146 L CA 3.069 57.930 54.840 0.034 0.000 0.745 146 L CB -0.801 41.250 42.059 -0.013 0.000 0.894 146 L HN 0.800 nan 8.230 nan 0.000 0.432 147 Q N -0.449 119.365 119.800 0.024 0.000 2.030 147 Q HA -0.256 4.081 4.340 -0.005 0.000 0.204 147 Q C 2.100 178.109 176.000 0.015 0.000 0.986 147 Q CA 2.251 58.060 55.803 0.010 0.000 0.843 147 Q CB -0.440 28.295 28.738 -0.005 0.000 0.904 147 Q HN 0.693 nan 8.270 nan 0.000 0.420 148 N N -0.494 118.221 118.700 0.024 0.000 2.166 148 N HA -0.195 4.542 4.740 -0.005 0.000 0.186 148 N C 1.708 177.228 175.510 0.017 0.000 1.019 148 N CA 0.807 53.866 53.050 0.015 0.000 0.856 148 N CB -0.135 38.363 38.487 0.018 0.000 0.993 148 N HN 0.216 nan 8.380 nan 0.000 0.426 149 Y N 1.555 121.824 120.300 -0.051 0.000 2.145 149 Y HA -0.180 4.366 4.550 -0.006 0.000 0.286 149 Y C 2.000 177.864 175.900 -0.060 0.000 1.145 149 Y CA 1.187 59.250 58.100 -0.062 0.000 1.148 149 Y CB -0.304 38.111 38.460 -0.075 0.000 0.981 149 Y HN -0.028 nan 8.280 nan 0.000 0.507 150 L N 0.865 122.078 121.223 -0.015 0.000 2.017 150 L HA -0.265 4.072 4.340 -0.005 0.000 0.208 150 L C 2.635 179.428 176.870 -0.128 0.000 1.073 150 L CA 2.134 56.928 54.840 -0.077 0.000 0.745 150 L CB -1.649 40.407 42.059 -0.004 0.000 0.894 150 L HN 0.421 nan 8.230 nan 0.000 0.432 151 Q N -0.646 119.102 119.800 -0.088 0.000 2.135 151 Q HA -0.215 4.122 4.340 -0.005 0.000 0.204 151 Q C 1.933 177.865 176.000 -0.113 0.000 0.981 151 Q CA 1.879 57.635 55.803 -0.078 0.000 0.856 151 Q CB -0.039 28.669 28.738 -0.050 0.000 0.902 151 Q HN 0.500 nan 8.270 nan 0.000 0.425 152 A N 0.057 122.772 122.820 -0.174 0.000 2.209 152 A HA -0.106 4.211 4.320 -0.005 0.000 0.212 152 A C 1.580 179.029 177.584 -0.225 0.000 1.158 152 A CA 0.769 52.690 52.037 -0.193 0.000 0.742 152 A CB -0.010 18.855 19.000 -0.226 0.000 0.790 152 A HN 0.391 nan 8.150 nan 0.000 0.472 153 Q N -0.527 119.120 119.800 -0.255 0.000 2.356 153 Q HA 0.127 4.464 4.340 -0.005 0.000 0.205 153 Q C 1.768 177.708 176.000 -0.100 0.000 0.901 153 Q CA 0.758 56.436 55.803 -0.209 0.000 0.938 153 Q CB -0.368 28.212 28.738 -0.264 0.000 1.081 153 Q HN 0.957 nan 8.270 nan 0.000 0.517 154 I N -2.304 118.221 120.570 -0.075 0.000 2.928 154 I HA 0.053 4.220 4.170 -0.005 0.000 0.266 154 I C 0.343 176.446 176.117 -0.024 0.000 1.234 154 I CA 0.299 61.580 61.300 -0.032 0.000 1.483 154 I CB 0.146 38.135 38.000 -0.020 0.000 1.097 154 I HN -0.142 nan 8.210 nan 0.000 0.455 155 R N 2.564 123.043 120.500 -0.035 0.000 2.589 155 R HA 0.371 4.708 4.340 -0.005 0.000 0.293 155 R C -0.320 175.962 176.300 -0.029 0.000 0.963 155 R CA -0.664 55.420 56.100 -0.027 0.000 0.905 155 R CB 1.538 31.823 30.300 -0.026 0.000 1.144 155 R HN 0.313 nan 8.270 nan 0.000 0.459 156 E N 2.067 122.254 120.200 -0.022 0.000 2.392 156 E HA 0.061 4.408 4.350 -0.005 0.000 0.259 156 E C -0.830 175.757 176.600 -0.022 0.000 1.108 156 E CA -0.531 55.856 56.400 -0.022 0.000 0.916 156 E CB 0.658 30.345 29.700 -0.022 0.000 0.989 156 E HN 0.552 nan 8.360 nan 0.000 0.432 157 E N 0.733 120.922 120.200 -0.020 0.000 2.171 157 E HA 0.552 4.899 4.350 -0.005 0.000 0.271 157 E C -0.331 176.256 176.600 -0.022 0.000 0.916 157 E CA -1.117 55.273 56.400 -0.017 0.000 0.774 157 E CB 1.619 31.315 29.700 -0.008 0.000 1.128 157 E HN 0.589 nan 8.360 nan 0.000 0.403 158 G N 0.000 108.789 108.800 -0.019 0.000 5.446 158 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 158 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 158 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925