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 3koc_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVXXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.380 55.300 0.133 0.000 0.988 1 M CB 0.000 32.691 32.600 0.151 0.000 1.302 2 R N 1.224 121.736 120.500 0.020 0.000 2.686 2 R HA 0.946 5.284 4.340 -0.004 0.000 0.286 2 R C -1.404 174.858 176.300 -0.064 0.000 0.969 2 R CA -0.989 55.002 56.100 -0.181 0.000 0.898 2 R CB 2.689 32.802 30.300 -0.312 0.000 1.183 2 R HN 1.051 nan 8.270 nan 0.000 0.456 3 V N 3.436 123.283 119.914 -0.112 0.000 2.656 3 V HA 0.455 4.573 4.120 -0.004 0.000 0.307 3 V C -0.979 175.135 176.094 0.035 0.000 1.051 3 V CA -0.718 61.594 62.300 0.019 0.000 0.893 3 V CB 2.265 34.122 31.823 0.057 0.000 0.999 3 V HN 0.477 nan 8.190 nan 0.000 0.426 4 V N 7.924 127.935 119.914 0.161 0.000 2.394 4 V HA 0.511 4.628 4.120 -0.004 0.000 0.282 4 V C -0.030 176.201 176.094 0.228 0.000 1.031 4 V CA -0.282 62.145 62.300 0.211 0.000 0.881 4 V CB 1.462 33.416 31.823 0.218 0.000 0.982 4 V HN 0.686 nan 8.190 nan 0.000 0.451 5 I N 5.296 125.954 120.570 0.148 0.000 2.362 5 I HA 0.457 4.624 4.170 -0.004 0.000 0.289 5 I C -0.201 175.977 176.117 0.101 0.000 0.994 5 I CA -0.350 61.011 61.300 0.102 0.000 1.158 5 I CB 1.678 39.704 38.000 0.042 0.000 1.315 5 I HN 0.572 nan 8.210 nan 0.000 0.451 6 Q N 5.264 125.134 119.800 0.118 0.000 2.337 6 Q HA 0.480 4.817 4.340 -0.004 0.000 0.266 6 Q C -0.623 175.409 176.000 0.054 0.000 1.023 6 Q CA -0.902 54.961 55.803 0.099 0.000 0.829 6 Q CB 3.006 31.849 28.738 0.174 0.000 1.306 6 Q HN 0.450 nan 8.270 nan 0.000 0.449 7 R N 1.692 122.202 120.500 0.016 0.000 2.298 7 R HA 0.377 4.715 4.340 -0.004 0.000 0.310 7 R C -0.781 175.564 176.300 0.076 0.000 1.068 7 R CA -0.217 55.891 56.100 0.012 0.000 0.957 7 R CB 0.507 30.733 30.300 -0.123 0.000 1.003 7 R HN 0.487 nan 8.270 nan 0.000 0.454 8 V N 1.240 121.224 119.914 0.117 0.000 2.789 8 V HA 0.413 4.531 4.120 -0.004 0.000 0.311 8 V C 0.221 176.335 176.094 0.034 0.000 1.073 8 V CA -0.875 61.465 62.300 0.067 0.000 0.921 8 V CB 2.296 34.142 31.823 0.040 0.000 1.009 8 V HN 0.781 nan 8.190 nan 0.000 0.426 9 K N 2.413 122.817 120.400 0.007 0.000 2.361 9 K HA 0.454 4.772 4.320 -0.004 0.000 0.196 9 K C 0.679 177.242 176.600 -0.060 0.000 1.039 9 K CA 0.936 57.198 56.287 -0.042 0.000 1.001 9 K CB 0.869 33.360 32.500 -0.016 0.000 0.795 9 K HN 1.121 nan 8.250 nan 0.000 0.495 10 G N 0.143 108.924 108.800 -0.033 0.000 2.556 10 G HA2 0.539 4.496 3.960 -0.004 0.000 0.294 10 G HA3 0.539 4.496 3.960 -0.004 0.000 0.294 10 G C -1.996 172.894 174.900 -0.016 0.000 1.516 10 G CA -0.477 44.604 45.100 -0.033 0.000 0.824 10 G HN 0.089 nan 8.290 nan 0.000 0.535 11 A N 0.437 123.244 122.820 -0.020 0.000 2.486 11 A HA 0.867 5.184 4.320 -0.004 0.000 0.300 11 A C -1.028 176.545 177.584 -0.019 0.000 1.048 11 A CA -0.597 51.431 52.037 -0.015 0.000 0.696 11 A CB 1.257 20.244 19.000 -0.022 0.000 1.278 11 A HN 0.951 nan 8.150 nan 0.000 0.405 12 I N 2.073 122.635 120.570 -0.013 0.000 2.466 12 I HA 0.478 4.645 4.170 -0.004 0.000 0.289 12 I C -0.774 175.332 176.117 -0.019 0.000 1.026 12 I CA -0.453 60.838 61.300 -0.015 0.000 1.078 12 I CB 1.890 39.884 38.000 -0.010 0.000 1.249 12 I HN 0.629 nan 8.210 nan 0.000 0.429 13 L N 5.636 126.844 121.223 -0.025 0.000 2.333 13 L HA 0.627 4.964 4.340 -0.004 0.000 0.280 13 L C -0.437 176.410 176.870 -0.038 0.000 1.004 13 L CA 0.188 55.006 54.840 -0.036 0.000 0.820 13 L CB 1.583 43.619 42.059 -0.038 0.000 1.247 13 L HN 0.642 nan 8.230 nan 0.000 0.416 14 S N 2.771 118.436 115.700 -0.057 0.000 2.786 14 S HA 0.784 5.251 4.470 -0.004 0.000 0.307 14 S C -0.569 173.984 174.600 -0.078 0.000 1.121 14 S CA -0.385 57.783 58.200 -0.052 0.000 0.975 14 S CB 2.054 65.231 63.200 -0.037 0.000 1.220 14 S HN 0.576 nan 8.310 nan 0.000 0.550 28 E N 2.836 123.047 120.200 0.018 0.000 2.311 28 E HA 0.399 4.747 4.350 -0.004 0.000 0.281 28 E C -1.308 175.295 176.600 0.004 0.000 0.905 28 E CA -0.660 55.747 56.400 0.012 0.000 0.778 28 E CB 2.140 31.850 29.700 0.016 0.000 1.240 28 E HN 0.562 nan 8.360 nan 0.000 0.410 29 I N 5.667 126.238 120.570 0.001 0.000 2.845 29 I HA -0.087 4.080 4.170 -0.004 0.000 0.296 29 I C 1.397 177.513 176.117 -0.000 0.000 1.216 29 I CA 0.904 62.203 61.300 -0.003 0.000 1.438 29 I CB 0.328 38.327 38.000 -0.002 0.000 1.342 29 I HN 0.636 nan 8.210 nan 0.000 0.577 30 I N 0.942 121.511 120.570 -0.003 0.000 4.916 30 I HA 0.350 4.518 4.170 -0.004 0.000 0.335 30 I C 0.315 176.433 176.117 0.002 0.000 1.274 30 I CA 0.156 61.457 61.300 0.003 0.000 1.365 30 I CB 0.830 38.835 38.000 0.007 0.000 1.395 30 I HN 0.398 nan 8.210 nan 0.000 0.485 31 S N 0.427 116.124 115.700 -0.005 0.000 2.550 31 S HA 0.598 5.065 4.470 -0.004 0.000 0.270 31 S C -1.348 173.243 174.600 -0.016 0.000 1.145 31 S CA -0.512 57.682 58.200 -0.008 0.000 0.852 31 S CB 2.296 65.492 63.200 -0.007 0.000 1.119 31 S HN 0.402 nan 8.310 nan 0.000 0.465 32 E N 1.552 121.742 120.200 -0.018 0.000 2.381 32 E HA 0.531 4.878 4.350 -0.004 0.000 0.286 32 E C -1.630 174.956 176.600 -0.023 0.000 0.960 32 E CA -0.506 55.882 56.400 -0.020 0.000 0.793 32 E CB 1.372 31.063 29.700 -0.015 0.000 1.225 32 E HN 0.670 nan 8.360 nan 0.000 0.420 33 I N -0.178 120.376 120.570 -0.028 0.000 3.002 33 I HA 0.631 4.798 4.170 -0.004 0.000 0.310 33 I C -0.092 176.002 176.117 -0.039 0.000 1.087 33 I CA -0.927 60.355 61.300 -0.030 0.000 1.017 33 I CB 1.821 39.802 38.000 -0.031 0.000 1.226 33 I HN 0.231 nan 8.210 nan 0.000 0.443 34 K N 1.483 121.852 120.400 -0.051 0.000 4.253 34 K HA 0.365 4.682 4.320 -0.004 0.000 0.209 34 K C -0.107 176.407 176.600 -0.143 0.000 1.106 34 K CA -0.380 55.860 56.287 -0.078 0.000 1.876 34 K CB -0.444 32.014 32.500 -0.070 0.000 2.732 34 K HN 0.618 nan 8.250 nan 0.000 0.648 35 N N 0.921 119.459 118.700 -0.269 0.000 2.492 35 N HA 0.240 4.978 4.740 -0.004 0.000 0.262 35 N C 0.438 175.600 175.510 -0.580 0.000 1.202 35 N CA 0.824 53.531 53.050 -0.572 0.000 0.926 35 N CB 0.901 38.726 38.487 -1.102 0.000 1.078 35 N HN 0.585 nan 8.380 nan 0.000 0.454 36 G N 0.972 109.586 108.800 -0.310 0.000 2.403 36 G HA2 0.118 4.076 3.960 -0.004 0.000 0.223 36 G HA3 0.118 4.076 3.960 -0.004 0.000 0.223 36 G C -1.787 173.291 174.900 0.296 0.000 1.287 36 G CA -0.782 44.377 45.100 0.099 0.000 0.982 36 G HN 0.371 nan 8.290 nan 0.000 0.471 37 L N 0.873 122.227 121.223 0.217 0.000 2.362 37 L HA 0.677 5.014 4.340 -0.004 0.000 0.275 37 L C -0.149 176.724 176.870 0.005 0.000 0.998 37 L CA -0.797 54.120 54.840 0.129 0.000 0.820 37 L CB 2.086 44.225 42.059 0.133 0.000 1.270 37 L HN 0.616 nan 8.230 nan 0.000 0.415 38 I N 1.885 122.434 120.570 -0.034 0.000 2.396 38 I HA 0.348 4.516 4.170 -0.004 0.000 0.292 38 I C -0.901 175.077 176.117 -0.231 0.000 0.999 38 I CA -0.110 61.084 61.300 -0.177 0.000 1.310 38 I CB 1.078 38.945 38.000 -0.222 0.000 1.404 38 I HN 0.632 nan 8.210 nan 0.000 0.496 39 C N 7.385 126.462 119.300 -0.371 0.000 2.344 39 C HA 0.438 4.896 4.460 -0.004 0.000 0.326 39 C C -0.550 174.231 174.990 -0.347 0.000 1.201 39 C CA -0.610 58.260 59.018 -0.247 0.000 1.410 39 C CB 0.021 27.685 27.740 -0.127 0.000 2.070 39 C HN 0.532 nan 8.230 nan 0.000 0.445 40 F N 4.090 124.064 119.950 0.039 0.000 2.350 40 F HA 0.535 5.060 4.527 -0.003 0.000 0.365 40 F C 0.105 175.947 175.800 0.071 0.000 1.122 40 F CA -0.499 57.527 58.000 0.044 0.000 1.139 40 F CB 0.593 39.600 39.000 0.012 0.000 1.220 40 F HN 0.347 nan 8.300 nan 0.000 0.499 41 L N 3.389 124.760 121.223 0.247 0.000 2.341 41 L HA 0.869 5.207 4.340 -0.004 0.000 0.278 41 L C -0.196 176.859 176.870 0.309 0.000 1.005 41 L CA -0.234 54.759 54.840 0.253 0.000 0.818 41 L CB 1.717 43.940 42.059 0.273 0.000 1.259 41 L HN 0.557 nan 8.230 nan 0.000 0.418 42 G N 6.028 115.017 108.800 0.315 0.000 2.487 42 G HA2 0.565 4.523 3.960 -0.004 0.000 0.314 42 G HA3 0.565 4.523 3.960 -0.004 0.000 0.314 42 G C -0.794 174.546 174.900 0.733 0.000 1.267 42 G CA -0.497 44.907 45.100 0.507 0.000 0.937 42 G HN 0.610 nan 8.290 nan 0.000 0.481 43 I N 2.556 123.499 120.570 0.621 0.000 2.428 43 I HA 0.204 4.372 4.170 -0.004 0.000 0.289 43 I C 0.571 176.755 176.117 0.111 0.000 1.019 43 I CA -0.782 60.788 61.300 0.450 0.000 1.351 43 I CB 1.167 39.419 38.000 0.419 0.000 1.412 43 I HN 0.444 nan 8.210 nan 0.000 0.513 44 H N 5.872 124.858 119.070 -0.140 0.000 2.482 44 H HA 0.209 4.763 4.556 -0.004 0.000 0.344 44 H C 0.910 176.082 175.328 -0.261 0.000 1.151 44 H CA 0.071 55.791 56.048 -0.546 0.000 1.300 44 H CB 1.601 31.251 29.762 -0.187 0.000 1.494 44 H HN 0.720 nan 8.280 nan 0.000 0.542 45 K N 3.178 123.058 120.400 -0.867 0.000 2.173 45 K HA -0.178 4.139 4.320 -0.004 0.000 0.207 45 K C 0.917 177.389 176.600 -0.214 0.000 1.046 45 K CA 2.077 58.075 56.287 -0.483 0.000 0.929 45 K CB -0.372 31.834 32.500 -0.488 0.000 0.720 45 K HN 0.695 nan 8.250 nan 0.000 0.453 46 N N 0.900 119.638 118.700 0.063 0.000 2.275 46 N HA 0.084 4.822 4.740 -0.004 0.000 0.236 46 N C -1.156 174.476 175.510 0.203 0.000 1.154 46 N CA -0.300 52.853 53.050 0.171 0.000 0.866 46 N CB 0.595 39.207 38.487 0.208 0.000 1.093 46 N HN 0.415 nan 8.380 nan 0.000 0.515 47 D N 1.287 121.786 120.400 0.165 0.000 2.390 47 D HA 0.087 4.724 4.640 -0.004 0.000 0.249 47 D C 1.072 177.446 176.300 0.123 0.000 1.144 47 D CA 0.427 54.537 54.000 0.182 0.000 0.880 47 D CB 1.300 42.210 40.800 0.182 0.000 1.182 47 D HN 0.192 nan 8.370 nan 0.000 0.451 48 T N -0.805 113.895 114.554 0.243 0.000 2.891 48 T HA 0.094 4.441 4.350 -0.004 0.000 0.294 48 T C 1.225 176.254 174.700 0.549 0.000 1.065 48 T CA -0.855 61.430 62.100 0.309 0.000 0.936 48 T CB 0.807 69.807 68.868 0.219 0.000 1.415 48 T HN 0.563 nan 8.240 nan 0.000 0.572 49 W N 1.143 122.591 121.300 0.245 0.000 2.678 49 W HA -0.062 4.595 4.660 -0.004 0.000 0.256 49 W C 1.551 178.142 176.519 0.119 0.000 1.280 49 W CA 0.420 57.871 57.345 0.176 0.000 1.345 49 W CB 0.217 29.735 29.460 0.097 0.000 1.118 49 W HN 0.715 nan 8.180 nan 0.000 0.629 50 E N 0.313 120.615 120.200 0.171 0.000 2.072 50 E HA -0.208 4.140 4.350 -0.004 0.000 0.191 50 E C 1.425 178.051 176.600 0.044 0.000 0.985 50 E CA 1.144 57.578 56.400 0.056 0.000 0.801 50 E CB -0.925 28.829 29.700 0.090 0.000 0.750 50 E HN 0.274 nan 8.360 nan 0.000 0.452 51 D N 1.444 121.913 120.400 0.116 0.000 2.084 51 D HA -0.095 4.543 4.640 -0.004 0.000 0.194 51 D C 1.961 178.302 176.300 0.068 0.000 0.990 51 D CA 1.771 55.836 54.000 0.108 0.000 0.826 51 D CB -0.273 40.637 40.800 0.183 0.000 0.971 51 D HN 0.185 nan 8.370 nan 0.000 0.453 52 A N 1.300 124.150 122.820 0.050 0.000 1.849 52 A HA -0.192 4.125 4.320 -0.004 0.000 0.217 52 A C 2.502 179.855 177.584 -0.384 0.000 1.202 52 A CA 1.346 53.279 52.037 -0.174 0.000 0.629 52 A CB -1.094 17.678 19.000 -0.380 0.000 0.834 52 A HN 0.235 nan 8.150 nan 0.000 0.447 53 L N -2.207 118.669 121.223 -0.577 0.000 2.081 53 L HA -0.256 4.082 4.340 -0.004 0.000 0.212 53 L C 2.630 179.340 176.870 -0.266 0.000 1.080 53 L CA 2.130 56.648 54.840 -0.536 0.000 0.754 53 L CB -0.669 41.058 42.059 -0.553 0.000 0.893 53 L HN 0.661 nan 8.230 nan 0.000 0.433 54 Y N 0.308 120.468 120.300 -0.233 0.000 2.181 54 Y HA -0.274 4.274 4.550 -0.003 0.000 0.288 54 Y C 2.546 178.352 175.900 -0.156 0.000 1.146 54 Y CA 1.369 59.375 58.100 -0.157 0.000 1.164 54 Y CB 0.156 38.557 38.460 -0.098 0.000 0.982 54 Y HN -0.027 nan 8.280 nan 0.000 0.515 55 I N 0.489 121.118 120.570 0.097 0.000 2.113 55 I HA -0.326 3.842 4.170 -0.004 0.000 0.238 55 I C 2.353 178.406 176.117 -0.107 0.000 1.070 55 I CA 1.706 63.032 61.300 0.044 0.000 1.332 55 I CB -1.265 36.769 38.000 0.057 0.000 1.044 55 I HN 0.334 nan 8.210 nan 0.000 0.402 56 I N 0.240 120.624 120.570 -0.310 0.000 2.127 56 I HA -0.334 3.834 4.170 -0.004 0.000 0.241 56 I C 2.812 178.703 176.117 -0.377 0.000 1.075 56 I CA 1.426 62.355 61.300 -0.619 0.000 1.334 56 I CB -0.585 36.826 38.000 -0.982 0.000 1.040 56 I HN 0.175 nan 8.210 nan 0.000 0.405 57 R N 1.087 121.384 120.500 -0.339 0.000 2.133 57 R HA -0.241 4.097 4.340 -0.004 0.000 0.245 57 R C 2.346 178.501 176.300 -0.242 0.000 1.137 57 R CA 1.782 57.713 56.100 -0.281 0.000 0.947 57 R CB -0.074 30.038 30.300 -0.313 0.000 0.865 57 R HN 0.148 nan 8.270 nan 0.000 0.437 58 K N -0.016 120.212 120.400 -0.287 0.000 2.097 58 K HA -0.110 4.207 4.320 -0.004 0.000 0.206 58 K C 2.160 178.710 176.600 -0.083 0.000 1.049 58 K CA 1.227 57.379 56.287 -0.225 0.000 0.933 58 K CB -0.607 31.738 32.500 -0.258 0.000 0.717 58 K HN 0.343 nan 8.250 nan 0.000 0.442 59 C N 0.624 119.919 119.300 -0.008 0.000 2.446 59 C HA -0.014 4.444 4.460 -0.004 0.000 0.277 59 C C 2.661 177.702 174.990 0.086 0.000 1.275 59 C CA 0.436 59.513 59.018 0.098 0.000 1.727 59 C CB -0.795 27.117 27.740 0.287 0.000 2.010 59 C HN 0.362 nan 8.230 nan 0.000 0.486 60 L N 0.667 121.922 121.223 0.053 0.000 2.478 60 L HA 0.016 4.354 4.340 -0.004 0.000 0.223 60 L C 1.791 178.621 176.870 -0.067 0.000 1.140 60 L CA 1.021 55.843 54.840 -0.029 0.000 0.842 60 L CB -0.423 41.602 42.059 -0.057 0.000 0.953 60 L HN 0.513 nan 8.230 nan 0.000 0.452 61 N N -0.979 117.691 118.700 -0.050 0.000 2.166 61 N HA 0.195 4.933 4.740 -0.004 0.000 0.213 61 N C 0.374 175.873 175.510 -0.018 0.000 1.222 61 N CA -0.127 52.893 53.050 -0.049 0.000 0.900 61 N CB 1.271 39.708 38.487 -0.084 0.000 1.055 61 N HN 0.168 nan 8.380 nan 0.000 0.515 62 L N 2.112 123.329 121.223 -0.010 0.000 2.499 62 L HA 0.084 4.422 4.340 -0.004 0.000 0.273 62 L C 0.470 177.382 176.870 0.070 0.000 1.195 62 L CA 0.351 55.191 54.840 0.000 0.000 0.882 62 L CB 0.446 42.489 42.059 -0.027 0.000 1.133 62 L HN -0.159 nan 8.230 nan 0.000 0.483 63 R N 5.217 125.770 120.500 0.089 0.000 2.565 63 R HA 0.236 4.573 4.340 -0.004 0.000 0.286 63 R C 0.380 176.838 176.300 0.264 0.000 1.256 63 R CA -0.159 56.052 56.100 0.186 0.000 1.238 63 R CB 0.367 30.765 30.300 0.164 0.000 1.153 63 R HN 0.644 nan 8.270 nan 0.000 0.553 64 L N 0.958 122.274 121.223 0.154 0.000 2.640 64 L HA 0.268 4.606 4.340 -0.004 0.000 0.230 64 L C 0.097 176.789 176.870 -0.297 0.000 1.123 64 L CA 0.044 54.868 54.840 -0.026 0.000 0.900 64 L CB 0.230 41.996 42.059 -0.488 0.000 1.146 64 L HN 0.442 nan 8.230 nan 0.000 0.484 65 W N 0.380 121.748 121.300 0.113 0.000 2.706 65 W HA 0.328 4.988 4.660 -0.000 0.000 0.346 65 W C -0.228 176.207 176.519 -0.140 0.000 1.071 65 W CA -0.913 56.412 57.345 -0.033 0.000 1.206 65 W CB 1.243 30.728 29.460 0.042 0.000 1.413 65 W HN -0.086 nan 8.180 nan 0.000 0.542 66 N N 2.230 120.924 118.700 -0.010 0.000 2.467 66 N HA 0.097 4.834 4.740 -0.004 0.000 0.262 66 N C -0.421 175.102 175.510 0.022 0.000 1.234 66 N CA 0.016 53.014 53.050 -0.085 0.000 0.952 66 N CB 0.753 39.138 38.487 -0.171 0.000 1.158 66 N HN 0.335 nan 8.380 nan 0.000 0.463 67 N N 0.700 119.397 118.700 -0.005 0.000 2.519 67 N HA 0.045 4.783 4.740 -0.004 0.000 0.291 67 N C -0.642 174.862 175.510 -0.011 0.000 1.107 67 N CA -0.335 52.715 53.050 0.000 0.000 0.904 67 N CB 1.256 39.747 38.487 0.007 0.000 1.500 67 N HN 0.608 nan 8.380 nan 0.000 0.510 68 D N 3.824 124.216 120.400 -0.013 0.000 3.698 68 D HA -0.404 4.234 4.640 -0.004 0.000 0.157 68 D C 0.737 177.026 176.300 -0.018 0.000 0.888 68 D CA 1.724 55.715 54.000 -0.014 0.000 0.917 68 D CB -0.817 39.977 40.800 -0.011 0.000 0.441 68 D HN 0.569 nan 8.370 nan 0.000 0.390 69 N N 0.928 119.619 118.700 -0.014 0.000 2.036 69 N HA -0.136 4.601 4.740 -0.004 0.000 0.199 69 N C 0.355 175.852 175.510 -0.021 0.000 1.036 69 N CA 1.941 54.982 53.050 -0.014 0.000 0.870 69 N CB -0.614 37.868 38.487 -0.007 0.000 1.055 69 N HN 0.606 nan 8.380 nan 0.000 0.436 70 K N 0.305 120.696 120.400 -0.015 0.000 2.380 70 K HA 0.112 4.429 4.320 -0.004 0.000 0.267 70 K C 0.750 177.323 176.600 -0.045 0.000 0.990 70 K CA 0.190 56.470 56.287 -0.011 0.000 0.946 70 K CB 0.421 32.926 32.500 0.008 0.000 0.937 70 K HN 0.302 nan 8.250 nan 0.000 0.491 71 T N -2.036 112.485 114.554 -0.054 0.000 2.937 71 T HA 0.246 4.593 4.350 -0.004 0.000 0.283 71 T C -0.445 174.209 174.700 -0.076 0.000 1.012 71 T CA -0.892 61.086 62.100 -0.203 0.000 0.997 71 T CB 0.244 68.953 68.868 -0.266 0.000 1.136 71 T HN 0.751 nan 8.240 nan 0.000 0.551 72 W N 0.417 121.734 121.300 0.029 0.000 7.467 72 W HA -0.161 4.497 4.660 -0.003 0.000 0.416 72 W C 0.446 176.986 176.519 0.035 0.000 1.623 72 W CA 0.729 58.084 57.345 0.016 0.000 1.204 72 W CB -1.405 28.051 29.460 -0.007 0.000 2.836 72 W HN 0.925 nan 8.180 nan 0.000 1.656 73 D N -0.454 120.056 120.400 0.183 0.000 2.455 73 D HA 0.047 4.685 4.640 -0.004 0.000 0.228 73 D C 0.744 177.119 176.300 0.125 0.000 1.070 73 D CA 0.879 54.955 54.000 0.127 0.000 0.881 73 D CB 0.445 41.285 40.800 0.067 0.000 1.087 73 D HN -0.214 nan 8.370 nan 0.000 0.498 74 K N 0.853 121.363 120.400 0.183 0.000 2.422 74 K HA 0.364 4.682 4.320 -0.004 0.000 0.251 74 K C -0.806 175.972 176.600 0.297 0.000 0.933 74 K CA -0.754 55.626 56.287 0.155 0.000 0.798 74 K CB 1.830 34.366 32.500 0.060 0.000 1.238 74 K HN 0.136 nan 8.250 nan 0.000 0.428 75 N N -0.933 117.871 118.700 0.172 0.000 2.477 75 N HA 0.145 4.882 4.740 -0.004 0.000 0.284 75 N C 0.876 176.441 175.510 0.092 0.000 1.182 75 N CA -0.783 52.410 53.050 0.237 0.000 0.949 75 N CB 0.819 39.363 38.487 0.096 0.000 1.204 75 N HN 0.134 nan 8.380 nan 0.000 0.526 76 V N 0.730 120.779 119.914 0.226 0.000 2.317 76 V HA -0.319 3.799 4.120 -0.004 0.000 0.251 76 V C 2.018 177.953 176.094 -0.264 0.000 1.065 76 V CA 2.072 64.366 62.300 -0.010 0.000 1.049 76 V CB -0.693 31.232 31.823 0.170 0.000 0.651 76 V HN 0.759 nan 8.190 nan 0.000 0.450 77 K N -0.676 119.512 120.400 -0.354 0.000 2.002 77 K HA -0.192 4.125 4.320 -0.004 0.000 0.209 77 K C 1.918 178.428 176.600 -0.149 0.000 1.048 77 K CA 1.855 57.908 56.287 -0.391 0.000 0.930 77 K CB -0.513 31.792 32.500 -0.326 0.000 0.714 77 K HN 0.546 nan 8.250 nan 0.000 0.438 78 D N 1.071 121.380 120.400 -0.152 0.000 2.204 78 D HA -0.218 4.420 4.640 -0.004 0.000 0.189 78 D C 1.653 177.812 176.300 -0.234 0.000 1.006 78 D CA 1.430 55.341 54.000 -0.148 0.000 0.855 78 D CB -0.276 40.445 40.800 -0.133 0.000 0.946 78 D HN 0.202 nan 8.370 nan 0.000 0.448 79 L N 0.118 121.072 121.223 -0.449 0.000 2.627 79 L HA 0.061 4.399 4.340 -0.004 0.000 0.232 79 L C -0.078 176.457 176.870 -0.558 0.000 1.150 79 L CA -0.182 54.229 54.840 -0.715 0.000 0.917 79 L CB -0.565 40.589 42.059 -1.509 0.000 1.104 79 L HN -0.047 nan 8.230 nan 0.000 0.445 80 N N -0.392 118.180 118.700 -0.214 0.000 2.707 80 N HA -0.240 4.497 4.740 -0.004 0.000 0.253 80 N C -0.409 175.191 175.510 0.151 0.000 0.998 80 N CA 0.787 53.868 53.050 0.052 0.000 0.751 80 N CB -1.074 37.429 38.487 0.027 0.000 0.920 80 N HN 0.232 nan 8.380 nan 0.000 0.539 81 Y N 0.374 120.678 120.300 0.006 0.000 2.344 81 Y HA 0.447 4.994 4.550 -0.005 0.000 0.330 81 Y C 1.309 177.283 175.900 0.123 0.000 1.330 81 Y CA -1.013 57.070 58.100 -0.029 0.000 1.479 81 Y CB 0.591 38.932 38.460 -0.199 0.000 1.428 81 Y HN 0.068 nan 8.280 nan 0.000 0.544 82 E N 0.286 120.635 120.200 0.248 0.000 2.221 82 E HA 0.564 4.911 4.350 -0.004 0.000 0.268 82 E C -1.611 175.065 176.600 0.127 0.000 0.933 82 E CA -0.811 55.692 56.400 0.171 0.000 0.809 82 E CB 1.725 31.464 29.700 0.064 0.000 1.190 82 E HN 0.216 nan 8.360 nan 0.000 0.406 83 L N 2.336 123.602 121.223 0.071 0.000 2.333 83 L HA 0.367 4.705 4.340 -0.004 0.000 0.280 83 L C -1.163 175.630 176.870 -0.128 0.000 1.004 83 L CA -0.553 54.257 54.840 -0.050 0.000 0.820 83 L CB 1.271 43.237 42.059 -0.155 0.000 1.247 83 L HN 0.365 nan 8.230 nan 0.000 0.416 84 L N 5.459 126.599 121.223 -0.138 0.000 2.276 84 L HA 0.613 4.950 4.340 -0.004 0.000 0.286 84 L C -0.855 175.884 176.870 -0.217 0.000 1.024 84 L CA -0.104 54.643 54.840 -0.154 0.000 0.826 84 L CB 0.546 42.531 42.059 -0.124 0.000 1.211 84 L HN 0.309 nan 8.230 nan 0.000 0.422 85 I N 6.396 126.849 120.570 -0.195 0.000 2.336 85 I HA 0.480 4.648 4.170 -0.004 0.000 0.292 85 I C -0.337 175.783 176.117 0.005 0.000 0.991 85 I CA -0.666 60.538 61.300 -0.161 0.000 1.227 85 I CB 1.414 39.278 38.000 -0.227 0.000 1.366 85 I HN 0.275 nan 8.210 nan 0.000 0.466 86 V N 3.865 123.768 119.914 -0.019 0.000 2.638 86 V HA 0.326 4.443 4.120 -0.004 0.000 0.306 86 V C 0.316 176.522 176.094 0.188 0.000 1.052 86 V CA -0.776 61.555 62.300 0.051 0.000 0.885 86 V CB 1.862 33.606 31.823 -0.131 0.000 0.999 86 V HN 0.818 nan 8.190 nan 0.000 0.424 87 S N 2.709 118.538 115.700 0.214 0.000 2.488 87 S HA 0.298 4.766 4.470 -0.004 0.000 0.278 87 S C -0.189 174.461 174.600 0.083 0.000 1.259 87 S CA -0.050 58.267 58.200 0.195 0.000 1.061 87 S CB 0.360 63.527 63.200 -0.056 0.000 0.910 87 S HN 0.760 nan 8.310 nan 0.000 0.491 88 Q N 4.458 124.346 119.800 0.147 0.000 2.674 88 Q HA 0.335 4.673 4.340 -0.004 0.000 0.249 88 Q C 0.211 176.210 176.000 -0.002 0.000 1.011 88 Q CA -0.535 55.272 55.803 0.008 0.000 0.734 88 Q CB 0.050 28.855 28.738 0.111 0.000 1.201 88 Q HN 0.787 nan 8.270 nan 0.000 0.498 89 F N 0.113 120.070 119.950 0.011 0.000 2.451 89 F HA 0.033 4.558 4.527 -0.004 0.000 0.299 89 F C 1.501 177.333 175.800 0.053 0.000 1.101 89 F CA 1.027 59.061 58.000 0.057 0.000 1.436 89 F CB -0.713 38.233 39.000 -0.090 0.000 1.074 89 F HN 0.396 nan 8.300 nan 0.000 0.553 90 T N -1.823 112.466 114.554 -0.442 0.000 3.160 90 T HA 0.117 4.465 4.350 -0.004 0.000 0.257 90 T C 1.440 176.193 174.700 0.089 0.000 1.147 90 T CA 0.470 62.464 62.100 -0.178 0.000 1.064 90 T CB -0.854 67.800 68.868 -0.356 0.000 0.949 90 T HN 0.512 nan 8.240 nan 0.000 0.526 91 L N -0.738 120.502 121.223 0.029 0.000 2.478 91 L HA 0.285 4.622 4.340 -0.004 0.000 0.223 91 L C 0.575 177.285 176.870 -0.267 0.000 1.140 91 L CA 0.538 55.306 54.840 -0.120 0.000 0.842 91 L CB -0.275 41.663 42.059 -0.202 0.000 0.953 91 L HN 0.275 nan 8.230 nan 0.000 0.452 92 F N -0.447 119.676 119.950 0.288 0.000 2.963 92 F HA 0.314 4.838 4.527 -0.004 0.000 0.321 92 F C 1.357 177.405 175.800 0.413 0.000 1.234 92 F CA -0.626 57.569 58.000 0.325 0.000 1.296 92 F CB 0.174 39.379 39.000 0.342 0.000 0.981 92 F HN -0.152 nan 8.300 nan 0.000 0.507 93 G N 0.830 109.905 108.800 0.460 0.000 3.506 93 G HA2 -0.053 3.904 3.960 -0.004 0.000 0.268 93 G HA3 -0.053 3.904 3.960 -0.004 0.000 0.268 93 G C 0.142 175.083 174.900 0.069 0.000 0.959 93 G CA -0.458 44.835 45.100 0.322 0.000 1.823 93 G HN 0.167 nan 8.290 nan 0.000 0.615 94 N N 1.343 120.086 118.700 0.071 0.000 2.223 94 N HA -0.070 4.668 4.740 -0.004 0.000 0.271 94 N C 1.210 176.692 175.510 -0.046 0.000 1.315 94 N CA 1.136 54.205 53.050 0.033 0.000 0.835 94 N CB 0.757 39.280 38.487 0.060 0.000 1.066 94 N HN 0.401 nan 8.380 nan 0.000 0.486 95 T N -0.870 113.669 114.554 -0.026 0.000 3.209 95 T HA 0.190 4.538 4.350 -0.004 0.000 0.295 95 T C 1.608 176.294 174.700 -0.024 0.000 0.977 95 T CA 0.295 62.371 62.100 -0.041 0.000 0.922 95 T CB 0.021 68.864 68.868 -0.041 0.000 1.152 95 T HN 0.428 nan 8.240 nan 0.000 0.527 96 K N 1.593 121.988 120.400 -0.008 0.000 2.127 96 K HA 0.168 4.486 4.320 -0.004 0.000 0.208 96 K C 1.339 177.935 176.600 -0.006 0.000 1.047 96 K CA 1.923 58.209 56.287 -0.001 0.000 0.927 96 K CB -1.316 31.193 32.500 0.015 0.000 0.716 96 K HN 0.999 nan 8.250 nan 0.000 0.450 97 K N -0.212 120.182 120.400 -0.010 0.000 2.664 97 K HA 0.571 4.889 4.320 -0.004 0.000 0.234 97 K C 0.380 176.965 176.600 -0.026 0.000 0.980 97 K CA -0.060 56.219 56.287 -0.012 0.000 0.996 97 K CB -0.233 32.266 32.500 -0.002 0.000 1.190 97 K HN 1.820 nan 8.250 nan 0.000 0.479 98 G N 1.112 109.896 108.800 -0.027 0.000 2.721 98 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.686 98 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.686 98 G C 0.421 175.295 174.900 -0.043 0.000 1.236 98 G CA -0.080 44.999 45.100 -0.034 0.000 0.786 98 G HN 0.702 nan 8.290 nan 0.000 0.616 99 N N 0.616 119.293 118.700 -0.038 0.000 2.300 99 N HA 0.139 4.876 4.740 -0.004 0.000 0.179 99 N C 1.673 177.153 175.510 -0.050 0.000 1.016 99 N CA 1.093 54.120 53.050 -0.038 0.000 0.876 99 N CB -0.104 38.368 38.487 -0.026 0.000 0.979 99 N HN 0.998 nan 8.380 nan 0.000 0.432 100 K N 2.593 122.958 120.400 -0.059 0.000 2.412 100 K HA 0.145 4.462 4.320 -0.004 0.000 0.284 100 K C -2.567 173.937 176.600 -0.159 0.000 1.046 100 K CA -1.160 55.078 56.287 -0.081 0.000 0.999 100 K CB -0.558 31.901 32.500 -0.068 0.000 0.941 100 K HN 0.071 nan 8.250 nan 0.000 0.474 101 P HA 0.151 nan 4.420 nan 0.000 0.288 101 P C -0.988 175.788 177.300 -0.874 0.000 1.363 101 P CA -0.407 62.419 63.100 -0.458 0.000 0.837 101 P CB 0.618 32.076 31.700 -0.404 0.000 0.981 102 D N 2.877 122.939 120.400 -0.563 0.000 2.351 102 D HA 0.028 4.666 4.640 -0.004 0.000 0.251 102 D C -0.727 175.271 176.300 -0.504 0.000 1.137 102 D CA -0.291 53.394 54.000 -0.525 0.000 0.879 102 D CB 0.672 41.267 40.800 -0.342 0.000 1.181 102 D HN 0.179 nan 8.370 nan 0.000 0.448 103 F N 1.589 121.560 119.950 0.035 0.000 2.983 103 F HA 0.135 4.660 4.527 -0.004 0.000 0.307 103 F C 1.711 177.586 175.800 0.125 0.000 1.218 103 F CA -0.779 57.311 58.000 0.149 0.000 1.323 103 F CB -0.266 38.874 39.000 0.234 0.000 0.989 103 F HN 0.417 nan 8.300 nan 0.000 0.509 104 H N 0.595 119.750 119.070 0.141 0.000 2.319 104 H HA -0.131 4.422 4.556 -0.004 0.000 0.297 104 H C 2.168 177.506 175.328 0.016 0.000 1.097 104 H CA 1.827 57.914 56.048 0.065 0.000 1.285 104 H CB -0.195 29.588 29.762 0.035 0.000 1.368 104 H HN 0.339 nan 8.280 nan 0.000 0.495 105 L N 0.232 121.561 121.223 0.177 0.000 2.450 105 L HA -0.028 4.310 4.340 -0.004 0.000 0.224 105 L C 1.491 178.110 176.870 -0.418 0.000 1.149 105 L CA 0.205 55.014 54.840 -0.051 0.000 0.816 105 L CB -0.449 41.731 42.059 0.202 0.000 0.932 105 L HN 0.123 nan 8.230 nan 0.000 0.449 106 A N 0.400 123.106 122.820 -0.190 0.000 2.366 106 A HA 0.180 4.498 4.320 -0.004 0.000 0.250 106 A C 0.391 177.837 177.584 -0.229 0.000 1.099 106 A CA -0.114 51.767 52.037 -0.260 0.000 0.794 106 A CB 0.281 19.331 19.000 0.084 0.000 1.056 106 A HN 0.123 nan 8.150 nan 0.000 0.499 107 K N 0.211 120.511 120.400 -0.167 0.000 2.118 107 K HA 0.154 4.472 4.320 -0.004 0.000 0.264 107 K C -0.083 176.498 176.600 -0.033 0.000 1.000 107 K CA -0.478 55.741 56.287 -0.113 0.000 0.929 107 K CB 0.580 33.028 32.500 -0.088 0.000 1.021 107 K HN 0.731 nan 8.250 nan 0.000 0.463 108 E N 3.977 124.158 120.200 -0.033 0.000 2.265 108 E HA 0.021 4.369 4.350 -0.004 0.000 0.272 108 E C -1.959 174.661 176.600 0.033 0.000 1.067 108 E CA -1.770 54.622 56.400 -0.012 0.000 0.900 108 E CB 1.000 30.689 29.700 -0.018 0.000 1.017 108 E HN 0.374 nan 8.360 nan 0.000 0.431 109 P HA -0.278 nan 4.420 nan 0.000 0.225 109 P C 0.802 178.194 177.300 0.153 0.000 1.154 109 P CA 1.618 64.810 63.100 0.154 0.000 0.933 109 P CB 0.199 31.938 31.700 0.065 0.000 0.790 110 N N -0.975 117.763 118.700 0.064 0.000 2.244 110 N HA -0.135 4.602 4.740 -0.004 0.000 0.183 110 N C 1.692 177.198 175.510 -0.007 0.000 1.016 110 N CA 1.067 54.128 53.050 0.019 0.000 0.866 110 N CB -0.308 38.186 38.487 0.012 0.000 0.980 110 N HN 0.412 nan 8.380 nan 0.000 0.430 111 E N 1.246 121.453 120.200 0.012 0.000 2.016 111 E HA -0.027 4.320 4.350 -0.004 0.000 0.190 111 E C 2.123 178.755 176.600 0.054 0.000 0.985 111 E CA 0.762 57.172 56.400 0.017 0.000 0.802 111 E CB -0.122 29.576 29.700 -0.003 0.000 0.762 111 E HN 0.265 nan 8.360 nan 0.000 0.448 112 A N 1.664 124.538 122.820 0.089 0.000 1.958 112 A HA -0.236 4.082 4.320 -0.004 0.000 0.221 112 A C 2.223 179.862 177.584 0.092 0.000 1.178 112 A CA 1.548 53.708 52.037 0.204 0.000 0.642 112 A CB -0.757 18.437 19.000 0.324 0.000 0.816 112 A HN 0.275 nan 8.150 nan 0.000 0.453 113 L N -0.689 120.356 121.223 -0.297 0.000 1.989 113 L HA -0.146 4.192 4.340 -0.004 0.000 0.211 113 L C 2.218 178.929 176.870 -0.265 0.000 1.071 113 L CA 2.452 56.780 54.840 -0.854 0.000 0.749 113 L CB -0.440 41.141 42.059 -0.796 0.000 0.890 113 L HN 0.348 nan 8.230 nan 0.000 0.431 114 I N -1.429 119.095 120.570 -0.075 0.000 2.546 114 I HA -0.209 3.959 4.170 -0.004 0.000 0.255 114 I C 2.052 178.248 176.117 0.132 0.000 1.163 114 I CA 0.960 62.272 61.300 0.020 0.000 1.457 114 I CB -0.276 37.734 38.000 0.018 0.000 1.092 114 I HN 0.357 nan 8.210 nan 0.000 0.434 115 F N 0.072 120.049 119.950 0.046 0.000 2.113 115 F HA -0.238 4.287 4.527 -0.003 0.000 0.297 115 F C 2.364 178.292 175.800 0.213 0.000 1.103 115 F CA 1.872 59.950 58.000 0.130 0.000 1.248 115 F CB -0.909 38.187 39.000 0.159 0.000 0.999 115 F HN 0.235 nan 8.300 nan 0.000 0.475 116 Y N 1.045 121.434 120.300 0.148 0.000 2.256 116 Y HA -0.300 4.248 4.550 -0.004 0.000 0.288 116 Y C 1.936 177.873 175.900 0.061 0.000 1.155 116 Y CA 2.058 60.231 58.100 0.121 0.000 1.203 116 Y CB -0.557 37.996 38.460 0.155 0.000 0.980 116 Y HN 0.044 nan 8.280 nan 0.000 0.530 117 N N 0.219 119.035 118.700 0.193 0.000 2.354 117 N HA -0.085 4.653 4.740 -0.004 0.000 0.179 117 N C 1.429 176.953 175.510 0.024 0.000 1.021 117 N CA 1.211 54.323 53.050 0.103 0.000 0.887 117 N CB -0.158 38.388 38.487 0.098 0.000 0.974 117 N HN 0.415 nan 8.380 nan 0.000 0.437 118 K N 0.424 120.816 120.400 -0.014 0.000 2.103 118 K HA 0.093 4.411 4.320 -0.004 0.000 0.204 118 K C 1.848 178.557 176.600 0.181 0.000 1.052 118 K CA 0.575 56.854 56.287 -0.012 0.000 0.945 118 K CB 0.001 32.352 32.500 -0.248 0.000 0.722 118 K HN 0.126 nan 8.250 nan 0.000 0.443 119 I N 1.291 121.903 120.570 0.070 0.000 2.163 119 I HA -0.284 3.884 4.170 -0.004 0.000 0.243 119 I C 1.916 178.078 176.117 0.074 0.000 1.085 119 I CA 1.009 62.306 61.300 -0.006 0.000 1.347 119 I CB -0.136 37.803 38.000 -0.102 0.000 1.044 119 I HN 0.142 nan 8.210 nan 0.000 0.408 120 I N 0.211 120.787 120.570 0.009 0.000 2.614 120 I HA -0.249 3.919 4.170 -0.004 0.000 0.258 120 I C 1.822 178.016 176.117 0.128 0.000 1.189 120 I CA 1.572 62.917 61.300 0.075 0.000 1.462 120 I CB -1.347 36.604 38.000 -0.081 0.000 1.092 120 I HN 0.264 nan 8.210 nan 0.000 0.442 121 D N 0.544 121.006 120.400 0.103 0.000 2.162 121 D HA -0.185 4.452 4.640 -0.004 0.000 0.203 121 D C 2.120 178.489 176.300 0.115 0.000 0.967 121 D CA 0.718 54.777 54.000 0.098 0.000 0.840 121 D CB 0.279 41.124 40.800 0.075 0.000 0.972 121 D HN 0.096 nan 8.370 nan 0.000 0.482 122 E N -0.753 119.518 120.200 0.118 0.000 2.216 122 E HA -0.063 4.284 4.350 -0.004 0.000 0.192 122 E C 1.302 177.875 176.600 -0.045 0.000 0.988 122 E CA 0.621 57.042 56.400 0.035 0.000 0.834 122 E CB -0.128 29.542 29.700 -0.049 0.000 0.772 122 E HN 0.231 nan 8.360 nan 0.000 0.479 123 F N 1.163 121.114 119.950 0.002 0.000 2.014 123 F HA -0.088 4.437 4.527 -0.004 0.000 0.295 123 F C 2.165 178.003 175.800 0.064 0.000 1.145 123 F CA 1.604 59.619 58.000 0.025 0.000 1.178 123 F CB -0.502 38.503 39.000 0.008 0.000 0.972 123 F HN -0.061 nan 8.300 nan 0.000 0.476 124 K N 0.193 120.745 120.400 0.254 0.000 2.071 124 K HA -0.344 3.974 4.320 -0.004 0.000 0.217 124 K C 2.048 178.706 176.600 0.096 0.000 1.054 124 K CA 2.375 58.739 56.287 0.128 0.000 0.937 124 K CB -0.390 32.158 32.500 0.080 0.000 0.719 124 K HN 0.139 nan 8.250 nan 0.000 0.454 125 K N 1.269 121.722 120.400 0.089 0.000 1.991 125 K HA -0.216 4.102 4.320 -0.004 0.000 0.212 125 K C 2.114 178.756 176.600 0.071 0.000 1.049 125 K CA 1.880 58.206 56.287 0.065 0.000 0.932 125 K CB -0.021 32.515 32.500 0.060 0.000 0.717 125 K HN 0.160 nan 8.250 nan 0.000 0.441 126 Q N -1.491 118.352 119.800 0.071 0.000 2.230 126 Q HA -0.131 4.207 4.340 -0.004 0.000 0.202 126 Q C 1.093 177.194 176.000 0.168 0.000 0.963 126 Q CA 0.965 56.808 55.803 0.066 0.000 0.866 126 Q CB 0.002 28.730 28.738 -0.016 0.000 0.931 126 Q HN 0.358 nan 8.270 nan 0.000 0.452 127 Y N 0.506 120.835 120.300 0.048 0.000 2.744 127 Y HA 0.280 4.827 4.550 -0.004 0.000 0.150 127 Y C -0.266 175.660 175.900 0.043 0.000 0.892 127 Y CA -0.581 57.553 58.100 0.056 0.000 1.598 127 Y CB 0.283 38.805 38.460 0.103 0.000 1.096 127 Y HN -0.080 nan 8.280 nan 0.000 0.405 128 N N 0.604 119.176 118.700 -0.213 0.000 2.287 128 N HA 0.065 4.803 4.740 -0.004 0.000 0.289 128 N C -0.470 174.936 175.510 -0.172 0.000 1.066 128 N CA -0.159 52.739 53.050 -0.253 0.000 0.841 128 N CB 1.827 40.066 38.487 -0.413 0.000 1.599 128 N HN 0.449 nan 8.380 nan 0.000 0.476 129 D N 1.781 122.131 120.400 -0.083 0.000 2.254 129 D HA -0.232 4.406 4.640 -0.004 0.000 0.201 129 D C 0.966 177.227 176.300 -0.065 0.000 0.998 129 D CA 1.614 55.586 54.000 -0.046 0.000 0.885 129 D CB 0.199 40.981 40.800 -0.030 0.000 0.915 129 D HN 0.746 nan 8.370 nan 0.000 0.460 130 D N -1.118 119.214 120.400 -0.114 0.000 2.240 130 D HA -0.025 4.613 4.640 -0.004 0.000 0.206 130 D C 1.489 177.725 176.300 -0.106 0.000 0.963 130 D CA 0.663 54.602 54.000 -0.101 0.000 0.863 130 D CB 0.187 40.922 40.800 -0.108 0.000 0.973 130 D HN -0.093 nan 8.370 nan 0.000 0.501 131 K N 0.021 120.314 120.400 -0.178 0.000 2.444 131 K HA 0.115 4.432 4.320 -0.004 0.000 0.193 131 K C -0.034 176.557 176.600 -0.014 0.000 1.024 131 K CA 0.035 56.251 56.287 -0.119 0.000 1.077 131 K CB 0.896 33.225 32.500 -0.285 0.000 0.833 131 K HN 0.285 nan 8.250 nan 0.000 0.517 132 I N 2.023 122.575 120.570 -0.031 0.000 2.328 132 I HA 0.205 4.373 4.170 -0.004 0.000 0.287 132 I C -0.207 175.881 176.117 -0.047 0.000 1.012 132 I CA -0.803 60.471 61.300 -0.044 0.000 1.195 132 I CB 1.048 39.029 38.000 -0.033 0.000 1.350 132 I HN -0.279 nan 8.210 nan 0.000 0.464 133 K N 6.255 126.620 120.400 -0.058 0.000 2.156 133 K HA 0.729 5.047 4.320 -0.004 0.000 0.254 133 K C -0.247 176.331 176.600 -0.036 0.000 0.950 133 K CA -0.396 55.870 56.287 -0.036 0.000 0.849 133 K CB 2.306 34.788 32.500 -0.031 0.000 1.100 133 K HN 0.566 nan 8.250 nan 0.000 0.434 134 I N -2.157 118.422 120.570 0.016 0.000 3.237 134 I HA 0.820 4.987 4.170 -0.004 0.000 0.308 134 I C 0.248 176.409 176.117 0.074 0.000 1.093 134 I CA -1.020 60.329 61.300 0.081 0.000 1.001 134 I CB 1.981 40.093 38.000 0.187 0.000 1.245 134 I HN 0.475 nan 8.210 nan 0.000 0.485 135 G N -0.179 108.691 108.800 0.117 0.000 2.537 135 G HA2 0.618 4.576 3.960 -0.004 0.000 0.323 135 G HA3 0.618 4.576 3.960 -0.004 0.000 0.323 135 G C -0.981 173.964 174.900 0.075 0.000 1.207 135 G CA -0.694 44.441 45.100 0.058 0.000 0.976 135 G HN 0.886 nan 8.290 nan 0.000 0.487 136 K N 0.420 120.843 120.400 0.038 0.000 2.220 136 K HA 0.443 4.761 4.320 -0.004 0.000 0.283 136 K C -0.057 176.571 176.600 0.047 0.000 1.098 136 K CA -0.768 55.552 56.287 0.055 0.000 0.928 136 K CB -0.389 32.136 32.500 0.041 0.000 1.214 136 K HN 0.516 nan 8.250 nan 0.000 0.442 137 F N 1.746 121.623 119.950 -0.121 0.000 2.642 137 F HA 0.259 4.784 4.527 -0.004 0.000 0.371 137 F C 1.670 177.426 175.800 -0.073 0.000 1.120 137 F CA 2.012 59.902 58.000 -0.184 0.000 1.331 137 F CB 0.534 39.332 39.000 -0.336 0.000 1.044 137 F HN 0.901 nan 8.300 nan 0.000 0.594 138 G N 3.687 112.266 108.800 -0.368 0.000 2.417 138 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.233 138 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.233 138 G C 0.247 175.129 174.900 -0.029 0.000 1.103 138 G CA 0.222 45.265 45.100 -0.096 0.000 0.647 138 G HN 0.733 nan 8.290 nan 0.000 0.512 139 N N -0.029 118.670 118.700 -0.002 0.000 2.515 139 N HA 0.420 5.158 4.740 -0.004 0.000 0.279 139 N C -0.501 175.045 175.510 0.060 0.000 1.164 139 N CA -0.399 52.680 53.050 0.048 0.000 0.982 139 N CB 0.952 39.469 38.487 0.049 0.000 1.170 139 N HN 0.308 nan 8.380 nan 0.000 0.474 140 Y N 2.097 122.397 120.300 -0.000 0.000 2.537 140 Y HA 0.165 4.713 4.550 -0.003 0.000 0.339 140 Y C -0.518 175.385 175.900 0.004 0.000 1.066 140 Y CA 0.076 58.177 58.100 0.002 0.000 1.357 140 Y CB 0.227 38.692 38.460 0.009 0.000 1.175 140 Y HN 0.372 nan 8.280 nan 0.000 0.525 141 M N 5.382 124.618 119.600 -0.607 0.000 2.508 141 M HA 0.260 4.738 4.480 -0.004 0.000 0.327 141 M C -0.862 175.036 176.300 -0.669 0.000 1.160 141 M CA -0.665 54.339 55.300 -0.494 0.000 0.980 141 M CB 1.696 34.163 32.600 -0.222 0.000 1.693 141 M HN 0.708 nan 8.290 nan 0.000 0.452 142 N N 2.485 120.949 118.700 -0.393 0.000 2.626 142 N HA 0.494 5.232 4.740 -0.004 0.000 0.242 142 N C -1.847 173.599 175.510 -0.107 0.000 1.005 142 N CA -0.259 52.647 53.050 -0.240 0.000 0.905 142 N CB 0.617 39.018 38.487 -0.144 0.000 1.128 142 N HN 0.543 nan 8.380 nan 0.000 0.512 143 I N 1.629 122.160 120.570 -0.065 0.000 2.328 143 I HA 0.287 4.455 4.170 -0.004 0.000 0.287 143 I C -0.308 175.817 176.117 0.014 0.000 1.012 143 I CA -0.832 60.459 61.300 -0.014 0.000 1.195 143 I CB 1.166 39.181 38.000 0.023 0.000 1.350 143 I HN 0.283 nan 8.210 nan 0.000 0.464 144 D N 6.400 126.804 120.400 0.007 0.000 2.308 144 D HA 0.324 4.962 4.640 -0.004 0.000 0.251 144 D C -0.544 175.770 176.300 0.023 0.000 1.127 144 D CA 0.101 54.109 54.000 0.014 0.000 0.876 144 D CB 2.649 43.452 40.800 0.006 0.000 1.176 144 D HN 0.122 nan 8.370 nan 0.000 0.446 145 V N 2.581 122.515 119.914 0.033 0.000 2.524 145 V HA 0.131 4.248 4.120 -0.004 0.000 0.297 145 V C 0.095 176.208 176.094 0.032 0.000 1.035 145 V CA -0.741 61.585 62.300 0.042 0.000 0.867 145 V CB 1.996 33.870 31.823 0.084 0.000 1.004 145 V HN 0.455 nan 8.190 nan 0.000 0.426 146 T N 4.836 119.403 114.554 0.023 0.000 2.782 146 T HA 0.228 4.576 4.350 -0.004 0.000 0.298 146 T C 0.333 175.051 174.700 0.029 0.000 0.944 146 T CA -0.179 61.933 62.100 0.020 0.000 1.001 146 T CB -0.399 68.474 68.868 0.009 0.000 0.932 146 T HN 0.551 nan 8.240 nan 0.000 0.524 147 N N 3.210 121.930 118.700 0.034 0.000 2.497 147 N HA 0.032 4.770 4.740 -0.004 0.000 0.268 147 N C -0.345 175.187 175.510 0.036 0.000 1.171 147 N CA -0.138 52.936 53.050 0.040 0.000 0.948 147 N CB 0.978 39.488 38.487 0.038 0.000 1.069 147 N HN 0.521 nan 8.380 nan 0.000 0.460 148 D N 1.544 121.971 120.400 0.045 0.000 2.638 148 D HA 0.354 4.992 4.640 -0.004 0.000 0.245 148 D C 0.814 177.134 176.300 0.033 0.000 1.176 148 D CA -0.232 53.799 54.000 0.051 0.000 0.996 148 D CB -0.337 40.521 40.800 0.097 0.000 1.012 148 D HN 0.812 nan 8.370 nan 0.000 0.515 149 G N 3.009 111.825 108.800 0.027 0.000 4.241 149 G HA2 -0.116 3.842 3.960 -0.004 0.000 0.193 149 G HA3 -0.116 3.842 3.960 -0.004 0.000 0.193 149 G C -1.793 173.124 174.900 0.027 0.000 1.789 149 G CA -0.281 44.834 45.100 0.024 0.000 1.025 149 G HN 0.488 nan 8.290 nan 0.000 0.346 150 P HA 0.724 nan 4.420 nan 0.000 0.276 150 P C -1.045 176.280 177.300 0.041 0.000 1.261 150 P CA -0.366 62.753 63.100 0.031 0.000 0.800 150 P CB 1.930 33.646 31.700 0.027 0.000 1.066 151 V N 0.524 120.458 119.914 0.034 0.000 2.444 151 V HA 0.391 4.508 4.120 -0.004 0.000 0.294 151 V C -0.288 175.820 176.094 0.023 0.000 1.022 151 V CA -0.295 62.031 62.300 0.044 0.000 0.850 151 V CB 1.718 33.564 31.823 0.038 0.000 0.992 151 V HN 0.720 nan 8.190 nan 0.000 0.426 152 T N 6.099 120.665 114.554 0.021 0.000 2.840 152 T HA 0.633 4.980 4.350 -0.004 0.000 0.287 152 T C -0.692 174.017 174.700 0.014 0.000 0.991 152 T CA -0.395 61.721 62.100 0.027 0.000 0.964 152 T CB 1.358 70.242 68.868 0.027 0.000 0.954 152 T HN 0.255 nan 8.240 nan 0.000 0.438 153 I N 3.251 123.836 120.570 0.025 0.000 2.474 153 I HA 0.414 4.582 4.170 -0.004 0.000 0.294 153 I C -0.751 175.421 176.117 0.092 0.000 1.005 153 I CA -1.393 59.918 61.300 0.019 0.000 1.113 153 I CB 1.595 39.573 38.000 -0.036 0.000 1.289 153 I HN 0.698 nan 8.210 nan 0.000 0.436 154 Y N 6.936 127.217 120.300 -0.031 0.000 2.352 154 Y HA 0.711 5.259 4.550 -0.004 0.000 0.339 154 Y C -0.929 174.964 175.900 -0.013 0.000 0.992 154 Y CA -0.696 57.391 58.100 -0.022 0.000 1.100 154 Y CB 1.410 39.848 38.460 -0.037 0.000 1.192 154 Y HN 0.433 nan 8.280 nan 0.000 0.458 155 I N 5.868 126.043 120.570 -0.658 0.000 2.534 155 I HA 0.248 4.416 4.170 -0.004 0.000 0.288 155 I C -1.496 174.149 176.117 -0.788 0.000 1.077 155 I CA -0.770 60.226 61.300 -0.507 0.000 1.051 155 I CB 1.979 39.896 38.000 -0.138 0.000 1.234 155 I HN 0.538 nan 8.210 nan 0.000 0.425 156 D N 3.969 123.997 120.400 -0.620 0.000 2.440 156 D HA 0.179 4.817 4.640 -0.004 0.000 0.239 156 D C 1.086 177.198 176.300 -0.313 0.000 1.084 156 D CA -0.346 53.398 54.000 -0.426 0.000 0.843 156 D CB 1.701 42.365 40.800 -0.226 0.000 1.097 156 D HN 0.657 nan 8.370 nan 0.000 0.531 157 T N 0.898 115.236 114.554 -0.359 0.000 3.052 157 T HA -0.169 4.178 4.350 -0.004 0.000 0.270 157 T C 1.096 175.677 174.700 -0.198 0.000 1.147 157 T CA 0.961 62.816 62.100 -0.409 0.000 1.089 157 T CB -0.226 68.453 68.868 -0.314 0.000 0.875 157 T HN 0.376 nan 8.240 nan 0.000 0.541 158 H N 0.826 119.804 119.070 -0.154 0.000 2.539 158 H HA 0.382 4.936 4.556 -0.004 0.000 0.269 158 H C 0.079 175.350 175.328 -0.094 0.000 0.980 158 H CA -0.765 55.213 56.048 -0.116 0.000 1.152 158 H CB -0.174 29.527 29.762 -0.102 0.000 1.407 158 H HN 0.559 nan 8.280 nan 0.000 0.564 159 D N 0.000 120.397 120.400 -0.005 0.000 6.856 159 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 159 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 159 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683