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 3ko3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 0.000 176.366 176.300 0.109 0.000 1.140 1 M CA 0.000 55.427 55.300 0.212 0.000 0.988 1 M CB 0.000 32.756 32.600 0.260 0.000 1.302 2 R N 0.891 121.461 120.500 0.117 0.000 2.604 2 R HA 0.964 5.205 4.340 -0.164 0.000 0.287 2 R C -1.192 175.098 176.300 -0.016 0.000 0.970 2 R CA -0.936 55.114 56.100 -0.085 0.000 0.946 2 R CB 2.348 32.515 30.300 -0.223 0.000 1.127 2 R HN 0.962 nan 8.270 nan 0.000 0.473 3 V N 3.185 123.036 119.914 -0.105 0.000 2.668 3 V HA 0.315 4.336 4.120 -0.164 0.000 0.304 3 V C -1.229 174.908 176.094 0.071 0.000 1.071 3 V CA -0.672 61.646 62.300 0.030 0.000 0.894 3 V CB 2.301 34.161 31.823 0.062 0.000 1.008 3 V HN 0.441 nan 8.190 nan 0.000 0.425 4 V N 8.074 128.119 119.914 0.218 0.000 2.328 4 V HA 0.509 4.530 4.120 -0.164 0.000 0.278 4 V C -0.007 176.252 176.094 0.275 0.000 1.021 4 V CA -0.282 62.188 62.300 0.283 0.000 0.838 4 V CB 1.437 33.440 31.823 0.301 0.000 0.999 4 V HN 0.668 nan 8.190 nan 0.000 0.447 5 I N 5.524 126.197 120.570 0.171 0.000 2.330 5 I HA 0.410 4.482 4.170 -0.164 0.000 0.289 5 I C 0.025 176.203 176.117 0.102 0.000 1.001 5 I CA -0.223 61.141 61.300 0.107 0.000 1.193 5 I CB 1.251 39.288 38.000 0.061 0.000 1.345 5 I HN 0.553 nan 8.210 nan 0.000 0.461 6 Q N 5.886 125.747 119.800 0.100 0.000 2.312 6 Q HA 0.478 4.720 4.340 -0.164 0.000 0.263 6 Q C -0.567 175.446 176.000 0.022 0.000 0.995 6 Q CA -0.913 54.942 55.803 0.087 0.000 0.853 6 Q CB 3.128 31.973 28.738 0.178 0.000 1.300 6 Q HN 0.485 nan 8.270 nan 0.000 0.448 7 R N 1.776 122.261 120.500 -0.024 0.000 2.254 7 R HA 0.445 4.687 4.340 -0.164 0.000 0.318 7 R C -0.697 175.607 176.300 0.008 0.000 1.031 7 R CA -0.296 55.758 56.100 -0.077 0.000 0.905 7 R CB 0.723 30.865 30.300 -0.264 0.000 1.050 7 R HN 0.500 nan 8.270 nan 0.000 0.456 8 V N 1.590 121.547 119.914 0.071 0.000 2.914 8 V HA 0.449 4.471 4.120 -0.164 0.000 0.314 8 V C 0.270 176.396 176.094 0.053 0.000 1.084 8 V CA -0.906 61.426 62.300 0.054 0.000 0.963 8 V CB 2.323 34.164 31.823 0.029 0.000 1.025 8 V HN 0.727 nan 8.190 nan 0.000 0.432 9 K N 1.886 122.298 120.400 0.021 0.000 2.305 9 K HA 0.406 4.628 4.320 -0.164 0.000 0.199 9 K C 0.710 177.283 176.600 -0.046 0.000 1.047 9 K CA 1.182 57.459 56.287 -0.015 0.000 0.976 9 K CB 0.376 32.875 32.500 -0.002 0.000 0.765 9 K HN 1.256 nan 8.250 nan 0.000 0.474 10 G N -0.512 108.272 108.800 -0.027 0.000 2.355 10 G HA2 0.513 4.375 3.960 -0.164 0.000 0.296 10 G HA3 0.513 4.375 3.960 -0.164 0.000 0.296 10 G C -1.917 172.972 174.900 -0.018 0.000 1.507 10 G CA -0.257 44.823 45.100 -0.034 0.000 0.823 10 G HN 0.151 nan 8.290 nan 0.000 0.569 11 A N 0.152 122.958 122.820 -0.024 0.000 2.459 11 A HA 0.794 5.015 4.320 -0.164 0.000 0.296 11 A C -0.971 176.602 177.584 -0.019 0.000 1.039 11 A CA -0.538 51.489 52.037 -0.017 0.000 0.698 11 A CB 1.136 20.121 19.000 -0.024 0.000 1.261 11 A HN 0.961 nan 8.150 nan 0.000 0.405 12 I N 2.647 123.210 120.570 -0.011 0.000 2.354 12 I HA 0.337 4.409 4.170 -0.164 0.000 0.286 12 I C -0.599 175.511 176.117 -0.012 0.000 1.007 12 I CA -0.440 60.854 61.300 -0.011 0.000 1.167 12 I CB 1.561 39.558 38.000 -0.005 0.000 1.320 12 I HN 0.615 nan 8.210 nan 0.000 0.458 13 L N 6.466 127.679 121.223 -0.016 0.000 2.257 13 L HA 0.468 4.710 4.340 -0.164 0.000 0.290 13 L C -0.263 176.598 176.870 -0.015 0.000 1.044 13 L CA 0.379 55.206 54.840 -0.022 0.000 0.810 13 L CB 0.832 42.876 42.059 -0.026 0.000 1.193 13 L HN 0.572 nan 8.230 nan 0.000 0.425 14 S N 3.561 119.250 115.700 -0.018 0.000 2.568 14 S HA 0.775 5.147 4.470 -0.164 0.000 0.302 14 S C -0.645 173.957 174.600 0.005 0.000 1.082 14 S CA -0.638 57.563 58.200 0.002 0.000 1.009 14 S CB 2.082 65.292 63.200 0.018 0.000 1.069 14 S HN 0.542 nan 8.310 nan 0.000 0.500 15 V N 0.165 120.101 119.914 0.037 0.000 3.158 15 V HA 0.669 4.691 4.120 -0.164 0.000 0.315 15 V C -0.623 175.533 176.094 0.102 0.000 1.148 15 V CA -1.483 60.862 62.300 0.075 0.000 1.042 15 V CB 1.258 33.115 31.823 0.058 0.000 1.101 15 V HN 0.773 nan 8.190 nan 0.000 0.448 16 R N 2.195 122.775 120.500 0.133 0.000 2.248 16 R HA 0.323 4.564 4.340 -0.164 0.000 0.328 16 R C 0.383 176.717 176.300 0.057 0.000 1.067 16 R CA -0.452 55.702 56.100 0.091 0.000 0.924 16 R CB 0.731 31.076 30.300 0.075 0.000 1.013 16 R HN 0.875 nan 8.270 nan 0.000 0.454 27 L N 1.490 122.736 121.223 0.039 0.000 2.334 27 L HA 0.737 4.978 4.340 -0.164 0.000 0.272 27 L C -0.135 176.758 176.870 0.038 0.000 1.020 27 L CA -1.052 53.819 54.840 0.052 0.000 0.812 27 L CB 1.949 44.045 42.059 0.063 0.000 1.264 27 L HN 0.514 nan 8.230 nan 0.000 0.439 28 E N 1.823 122.046 120.200 0.038 0.000 2.241 28 E HA 0.481 4.733 4.350 -0.164 0.000 0.263 28 E C -1.079 175.535 176.600 0.024 0.000 0.882 28 E CA -0.694 55.722 56.400 0.028 0.000 0.769 28 E CB 1.751 31.466 29.700 0.025 0.000 1.185 28 E HN 0.391 nan 8.360 nan 0.000 0.415 29 I N 4.307 124.888 120.570 0.017 0.000 2.683 29 I HA -0.008 4.064 4.170 -0.164 0.000 0.286 29 I C 0.803 176.926 176.117 0.010 0.000 1.175 29 I CA 0.290 61.596 61.300 0.011 0.000 1.429 29 I CB 0.400 38.404 38.000 0.007 0.000 1.371 29 I HN 0.753 nan 8.210 nan 0.000 0.569 30 I N 0.905 121.480 120.570 0.008 0.000 4.433 30 I HA 0.327 4.399 4.170 -0.164 0.000 0.322 30 I C 0.502 176.622 176.117 0.006 0.000 1.284 30 I CA 0.266 61.572 61.300 0.010 0.000 1.269 30 I CB 0.541 38.550 38.000 0.016 0.000 1.219 30 I HN 0.319 nan 8.210 nan 0.000 0.436 31 S N 0.397 116.097 115.700 -0.000 0.000 2.599 31 S HA 0.689 5.060 4.470 -0.164 0.000 0.287 31 S C -1.040 173.552 174.600 -0.013 0.000 1.105 31 S CA -0.511 57.685 58.200 -0.006 0.000 0.899 31 S CB 2.231 65.428 63.200 -0.006 0.000 1.100 31 S HN 0.401 nan 8.310 nan 0.000 0.482 32 E N 1.410 121.599 120.200 -0.019 0.000 2.381 32 E HA 0.511 4.763 4.350 -0.164 0.000 0.286 32 E C -1.704 174.877 176.600 -0.030 0.000 0.960 32 E CA -0.518 55.869 56.400 -0.023 0.000 0.793 32 E CB 1.256 30.945 29.700 -0.018 0.000 1.225 32 E HN 0.682 nan 8.360 nan 0.000 0.420 33 I N 0.111 120.659 120.570 -0.036 0.000 2.934 33 I HA 0.604 4.675 4.170 -0.164 0.000 0.306 33 I C 0.005 176.091 176.117 -0.051 0.000 1.110 33 I CA -0.956 60.317 61.300 -0.044 0.000 1.019 33 I CB 1.925 39.897 38.000 -0.046 0.000 1.227 33 I HN 0.280 nan 8.210 nan 0.000 0.434 34 K N 1.681 122.038 120.400 -0.072 0.000 4.253 34 K HA 0.349 4.571 4.320 -0.164 0.000 0.209 34 K C -0.143 176.356 176.600 -0.168 0.000 1.106 34 K CA -0.512 55.715 56.287 -0.100 0.000 1.876 34 K CB -0.387 32.053 32.500 -0.100 0.000 2.732 34 K HN 0.577 nan 8.250 nan 0.000 0.648 35 N N 1.083 119.580 118.700 -0.337 0.000 2.497 35 N HA 0.247 4.888 4.740 -0.164 0.000 0.268 35 N C 0.346 175.473 175.510 -0.639 0.000 1.171 35 N CA 0.597 53.279 53.050 -0.614 0.000 0.948 35 N CB 1.131 38.908 38.487 -1.184 0.000 1.069 35 N HN 0.635 nan 8.380 nan 0.000 0.460 36 G N 1.017 109.731 108.800 -0.144 0.000 2.455 36 G HA2 0.191 4.053 3.960 -0.164 0.000 0.223 36 G HA3 0.191 4.053 3.960 -0.164 0.000 0.223 36 G C -1.814 173.290 174.900 0.340 0.000 1.226 36 G CA -0.730 44.493 45.100 0.204 0.000 0.948 36 G HN 0.360 nan 8.290 nan 0.000 0.478 37 L N 0.727 122.081 121.223 0.218 0.000 2.362 37 L HA 0.685 4.926 4.340 -0.164 0.000 0.275 37 L C -0.474 176.382 176.870 -0.024 0.000 0.998 37 L CA -0.770 54.139 54.840 0.114 0.000 0.820 37 L CB 2.205 44.342 42.059 0.131 0.000 1.270 37 L HN 0.590 nan 8.230 nan 0.000 0.415 38 I N 1.965 122.484 120.570 -0.086 0.000 2.392 38 I HA 0.414 4.485 4.170 -0.164 0.000 0.295 38 I C -0.942 174.973 176.117 -0.336 0.000 0.985 38 I CA -0.090 61.053 61.300 -0.261 0.000 1.221 38 I CB 1.014 38.831 38.000 -0.304 0.000 1.366 38 I HN 0.638 nan 8.210 nan 0.000 0.467 39 C N 7.248 126.290 119.300 -0.429 0.000 2.346 39 C HA 0.440 4.802 4.460 -0.164 0.000 0.326 39 C C -0.555 174.235 174.990 -0.332 0.000 1.224 39 C CA -0.723 58.142 59.018 -0.256 0.000 1.408 39 C CB 0.162 27.844 27.740 -0.097 0.000 2.089 39 C HN 0.533 nan 8.230 nan 0.000 0.456 40 F N 3.635 123.616 119.950 0.052 0.000 2.390 40 F HA 0.441 4.965 4.527 -0.004 0.000 0.361 40 F C 0.395 176.247 175.800 0.086 0.000 1.124 40 F CA -0.340 57.692 58.000 0.054 0.000 1.149 40 F CB 0.449 39.458 39.000 0.016 0.000 1.160 40 F HN 0.347 nan 8.300 nan 0.000 0.501 41 L N 3.713 125.099 121.223 0.271 0.000 2.294 41 L HA 0.587 4.829 4.340 -0.164 0.000 0.283 41 L C 0.176 177.231 176.870 0.308 0.000 1.015 41 L CA -0.417 54.590 54.840 0.278 0.000 0.831 41 L CB 1.002 43.258 42.059 0.327 0.000 1.217 41 L HN 0.724 nan 8.230 nan 0.000 0.420 42 G N 5.934 114.891 108.800 0.261 0.000 2.319 42 G HA2 0.499 4.361 3.960 -0.164 0.000 0.308 42 G HA3 0.499 4.361 3.960 -0.164 0.000 0.308 42 G C -0.465 174.786 174.900 0.586 0.000 1.117 42 G CA -0.467 44.843 45.100 0.351 0.000 0.903 42 G HN 0.575 nan 8.290 nan 0.000 0.436 43 I N 2.754 123.689 120.570 0.609 0.000 2.342 43 I HA 0.181 4.253 4.170 -0.164 0.000 0.291 43 I C 0.399 176.688 176.117 0.286 0.000 1.010 43 I CA -0.794 60.809 61.300 0.504 0.000 1.308 43 I CB 1.094 39.383 38.000 0.481 0.000 1.400 43 I HN 0.430 nan 8.210 nan 0.000 0.488 44 H N 7.207 126.269 119.070 -0.014 0.000 2.481 44 H HA 0.148 4.604 4.556 -0.167 0.000 0.339 44 H C 0.717 175.894 175.328 -0.252 0.000 1.131 44 H CA -0.365 55.397 56.048 -0.477 0.000 1.301 44 H CB 1.644 31.135 29.762 -0.452 0.000 1.476 44 H HN 0.682 nan 8.280 nan 0.000 0.529 45 K N 3.031 123.263 120.400 -0.281 0.000 2.360 45 K HA -0.132 4.090 4.320 -0.164 0.000 0.201 45 K C -0.045 176.594 176.600 0.065 0.000 1.046 45 K CA 1.424 57.656 56.287 -0.091 0.000 0.940 45 K CB 0.252 32.666 32.500 -0.143 0.000 0.748 45 K HN 0.367 nan 8.250 nan 0.000 0.465 46 N N 1.052 119.933 118.700 0.301 0.000 2.282 46 N HA 0.007 4.648 4.740 -0.164 0.000 0.185 46 N C -0.630 174.915 175.510 0.058 0.000 1.099 46 N CA 0.051 53.184 53.050 0.139 0.000 0.878 46 N CB 0.107 38.661 38.487 0.113 0.000 0.993 46 N HN 0.177 nan 8.380 nan 0.000 0.481 47 D N 1.685 122.121 120.400 0.060 0.000 2.648 47 D HA -0.062 4.480 4.640 -0.164 0.000 0.229 47 D C 0.924 177.196 176.300 -0.047 0.000 1.119 47 D CA 0.770 54.788 54.000 0.029 0.000 0.850 47 D CB 0.697 41.487 40.800 -0.017 0.000 1.169 47 D HN 0.252 nan 8.370 nan 0.000 0.489 48 T N -0.578 114.061 114.554 0.141 0.000 2.912 48 T HA 0.113 4.364 4.350 -0.164 0.000 0.280 48 T C 1.325 176.339 174.700 0.523 0.000 0.989 48 T CA -0.972 61.277 62.100 0.248 0.000 0.995 48 T CB 1.083 70.057 68.868 0.176 0.000 1.077 48 T HN 0.596 nan 8.240 nan 0.000 0.531 49 W N 0.809 122.305 121.300 0.327 0.000 2.350 49 W HA -0.145 4.418 4.660 -0.162 0.000 0.289 49 W C 1.441 178.052 176.519 0.154 0.000 1.215 49 W CA 1.310 58.806 57.345 0.252 0.000 1.236 49 W CB 0.018 29.562 29.460 0.140 0.000 1.130 49 W HN 0.747 nan 8.180 nan 0.000 0.541 50 E N 0.666 120.910 120.200 0.072 0.000 2.110 50 E HA -0.214 4.038 4.350 -0.164 0.000 0.193 50 E C 1.595 178.171 176.600 -0.040 0.000 0.988 50 E CA 1.513 57.883 56.400 -0.050 0.000 0.804 50 E CB -0.833 28.887 29.700 0.033 0.000 0.745 50 E HN 0.431 nan 8.360 nan 0.000 0.458 51 D N 0.827 121.267 120.400 0.068 0.000 2.116 51 D HA -0.176 4.366 4.640 -0.164 0.000 0.193 51 D C 1.871 178.206 176.300 0.058 0.000 0.998 51 D CA 1.635 55.702 54.000 0.112 0.000 0.836 51 D CB -0.082 40.851 40.800 0.221 0.000 0.951 51 D HN 0.145 nan 8.370 nan 0.000 0.449 52 A N 1.616 124.432 122.820 -0.006 0.000 1.851 52 A HA -0.192 4.029 4.320 -0.164 0.000 0.216 52 A C 2.194 179.480 177.584 -0.497 0.000 1.195 52 A CA 1.111 52.980 52.037 -0.280 0.000 0.622 52 A CB -0.841 17.808 19.000 -0.586 0.000 0.831 52 A HN 0.130 nan 8.150 nan 0.000 0.444 53 L N -1.662 119.122 121.223 -0.731 0.000 2.054 53 L HA -0.262 3.980 4.340 -0.164 0.000 0.220 53 L C 2.373 179.071 176.870 -0.287 0.000 1.081 53 L CA 2.355 56.863 54.840 -0.554 0.000 0.780 53 L CB -1.834 39.933 42.059 -0.486 0.000 0.893 53 L HN 0.619 nan 8.230 nan 0.000 0.438 54 Y N -0.195 119.956 120.300 -0.249 0.000 2.097 54 Y HA -0.268 4.180 4.550 -0.169 0.000 0.282 54 Y C 2.611 178.420 175.900 -0.151 0.000 1.152 54 Y CA 1.545 59.549 58.100 -0.159 0.000 1.136 54 Y CB -0.044 38.357 38.460 -0.098 0.000 0.975 54 Y HN 0.046 nan 8.280 nan 0.000 0.498 55 I N 0.285 120.867 120.570 0.020 0.000 2.151 55 I HA -0.359 3.713 4.170 -0.164 0.000 0.243 55 I C 2.440 178.459 176.117 -0.164 0.000 1.080 55 I CA 1.803 63.089 61.300 -0.024 0.000 1.339 55 I CB -1.391 36.633 38.000 0.040 0.000 1.039 55 I HN 0.350 nan 8.210 nan 0.000 0.409 56 I N 0.282 120.617 120.570 -0.392 0.000 2.142 56 I HA -0.319 3.753 4.170 -0.164 0.000 0.240 56 I C 2.860 178.734 176.117 -0.406 0.000 1.078 56 I CA 1.395 62.255 61.300 -0.733 0.000 1.343 56 I CB -0.469 36.962 38.000 -0.948 0.000 1.046 56 I HN 0.196 nan 8.210 nan 0.000 0.405 57 R N 1.081 121.372 120.500 -0.347 0.000 2.105 57 R HA -0.189 4.052 4.340 -0.164 0.000 0.239 57 R C 2.279 178.431 176.300 -0.247 0.000 1.135 57 R CA 1.442 57.374 56.100 -0.280 0.000 0.967 57 R CB 0.040 30.154 30.300 -0.310 0.000 0.861 57 R HN 0.148 nan 8.270 nan 0.000 0.442 58 K N 0.025 120.252 120.400 -0.289 0.000 2.076 58 K HA -0.042 4.180 4.320 -0.164 0.000 0.204 58 K C 2.161 178.718 176.600 -0.071 0.000 1.051 58 K CA 1.102 57.252 56.287 -0.228 0.000 0.949 58 K CB -0.605 31.720 32.500 -0.292 0.000 0.726 58 K HN 0.262 nan 8.250 nan 0.000 0.443 59 C N 1.079 120.383 119.300 0.006 0.000 2.403 59 C HA -0.087 4.275 4.460 -0.164 0.000 0.277 59 C C 2.663 177.735 174.990 0.137 0.000 1.248 59 C CA 0.749 59.849 59.018 0.136 0.000 1.762 59 C CB -0.921 27.033 27.740 0.356 0.000 2.014 59 C HN 0.340 nan 8.230 nan 0.000 0.486 60 L N -0.039 121.231 121.223 0.079 0.000 2.375 60 L HA 0.067 4.308 4.340 -0.164 0.000 0.215 60 L C 1.627 178.479 176.870 -0.030 0.000 1.108 60 L CA 1.193 56.047 54.840 0.024 0.000 0.830 60 L CB -0.364 41.681 42.059 -0.024 0.000 0.959 60 L HN 0.354 nan 8.230 nan 0.000 0.457 61 N N -1.158 117.523 118.700 -0.031 0.000 2.257 61 N HA 0.191 4.833 4.740 -0.164 0.000 0.200 61 N C 0.041 175.554 175.510 0.006 0.000 1.163 61 N CA -0.226 52.804 53.050 -0.033 0.000 0.891 61 N CB 0.500 38.945 38.487 -0.070 0.000 1.067 61 N HN 0.024 nan 8.380 nan 0.000 0.497 62 L N 2.179 123.409 121.223 0.012 0.000 2.615 62 L HA 0.040 4.282 4.340 -0.164 0.000 0.271 62 L C 0.096 177.033 176.870 0.111 0.000 1.183 62 L CA 0.309 55.168 54.840 0.031 0.000 0.933 62 L CB 0.251 42.314 42.059 0.007 0.000 1.199 62 L HN 0.021 nan 8.230 nan 0.000 0.487 63 R N 5.547 126.125 120.500 0.129 0.000 2.612 63 R HA 0.160 4.402 4.340 -0.164 0.000 0.273 63 R C 0.205 176.692 176.300 0.312 0.000 1.376 63 R CA 0.026 56.254 56.100 0.214 0.000 1.171 63 R CB 0.009 30.413 30.300 0.173 0.000 1.151 63 R HN 0.613 nan 8.270 nan 0.000 0.560 64 L N 1.364 122.757 121.223 0.284 0.000 2.741 64 L HA 0.309 4.550 4.340 -0.164 0.000 0.237 64 L C -0.119 176.638 176.870 -0.189 0.000 1.178 64 L CA -0.244 54.691 54.840 0.158 0.000 0.973 64 L CB 0.129 42.105 42.059 -0.138 0.000 1.255 64 L HN 0.439 nan 8.230 nan 0.000 0.498 65 W N 0.306 121.636 121.300 0.049 0.000 2.915 65 W HA 0.344 4.913 4.660 -0.152 0.000 0.337 65 W C -0.374 176.070 176.519 -0.125 0.000 1.102 65 W CA -0.921 56.389 57.345 -0.058 0.000 1.224 65 W CB 1.597 31.068 29.460 0.018 0.000 1.416 65 W HN -0.082 nan 8.180 nan 0.000 0.503 66 N N 2.336 121.059 118.700 0.039 0.000 2.518 66 N HA -0.030 4.612 4.740 -0.164 0.000 0.266 66 N C -0.359 175.174 175.510 0.039 0.000 1.196 66 N CA 0.324 53.356 53.050 -0.029 0.000 0.947 66 N CB 0.708 39.144 38.487 -0.085 0.000 1.098 66 N HN 0.277 nan 8.380 nan 0.000 0.450 67 N N 1.577 120.285 118.700 0.013 0.000 2.696 67 N HA 0.008 4.650 4.740 -0.164 0.000 0.246 67 N C -1.193 174.314 175.510 -0.004 0.000 1.057 67 N CA -0.485 52.568 53.050 0.005 0.000 0.867 67 N CB 0.273 38.764 38.487 0.006 0.000 1.141 67 N HN 0.288 nan 8.380 nan 0.000 0.517 68 D N 2.709 123.105 120.400 -0.007 0.000 5.509 68 D HA -0.284 4.258 4.640 -0.164 0.000 0.121 68 D C 0.732 177.027 176.300 -0.008 0.000 0.991 68 D CA 1.621 55.616 54.000 -0.009 0.000 0.640 68 D CB 0.023 40.819 40.800 -0.007 0.000 1.258 68 D HN 0.976 nan 8.370 nan 0.000 0.696 69 N N 0.911 119.605 118.700 -0.011 0.000 2.955 69 N HA -0.273 4.369 4.740 -0.164 0.000 0.230 69 N C -0.916 174.592 175.510 -0.003 0.000 0.891 69 N CA 1.337 54.383 53.050 -0.007 0.000 1.002 69 N CB -0.371 38.115 38.487 -0.002 0.000 1.063 69 N HN 0.487 nan 8.380 nan 0.000 0.601 70 K N 1.105 121.502 120.400 -0.005 0.000 2.316 70 K HA 0.382 4.604 4.320 -0.164 0.000 0.251 70 K C -0.106 176.479 176.600 -0.024 0.000 0.934 70 K CA -0.426 55.863 56.287 0.003 0.000 0.802 70 K CB 1.967 34.479 32.500 0.020 0.000 1.171 70 K HN 0.181 nan 8.250 nan 0.000 0.426 71 T N -2.194 112.342 114.554 -0.029 0.000 2.944 71 T HA 0.326 4.577 4.350 -0.164 0.000 0.284 71 T C -0.393 174.290 174.700 -0.027 0.000 1.010 71 T CA -0.761 61.244 62.100 -0.158 0.000 1.025 71 T CB 0.111 68.848 68.868 -0.218 0.000 1.079 71 T HN 0.732 nan 8.240 nan 0.000 0.516 72 W N 0.816 122.134 121.300 0.031 0.000 6.550 72 W HA -0.114 4.442 4.660 -0.174 0.000 0.429 72 W C 0.337 176.880 176.519 0.039 0.000 1.764 72 W CA 0.921 58.280 57.345 0.025 0.000 1.058 72 W CB -1.390 28.072 29.460 0.003 0.000 2.943 72 W HN 1.043 nan 8.180 nan 0.000 1.385 73 D N -0.417 120.108 120.400 0.208 0.000 2.186 73 D HA 0.038 4.579 4.640 -0.164 0.000 0.316 73 D C 0.324 176.701 176.300 0.128 0.000 1.071 73 D CA 0.511 54.594 54.000 0.140 0.000 0.869 73 D CB 0.464 41.314 40.800 0.084 0.000 1.623 73 D HN -0.174 nan 8.370 nan 0.000 0.531 74 K N 1.229 121.739 120.400 0.183 0.000 2.345 74 K HA 0.402 4.624 4.320 -0.164 0.000 0.255 74 K C -0.549 176.235 176.600 0.306 0.000 0.934 74 K CA -0.701 55.682 56.287 0.161 0.000 0.801 74 K CB 1.591 34.133 32.500 0.070 0.000 1.137 74 K HN 0.232 nan 8.250 nan 0.000 0.424 75 N N -1.053 117.758 118.700 0.184 0.000 2.491 75 N HA 0.150 4.792 4.740 -0.164 0.000 0.279 75 N C 1.071 176.669 175.510 0.147 0.000 1.236 75 N CA -0.693 52.508 53.050 0.252 0.000 0.982 75 N CB 0.158 38.704 38.487 0.098 0.000 1.194 75 N HN 0.120 nan 8.380 nan 0.000 0.582 76 V N -1.911 118.137 119.914 0.222 0.000 2.392 76 V HA -0.220 3.802 4.120 -0.164 0.000 0.249 76 V C 1.922 177.907 176.094 -0.181 0.000 1.059 76 V CA 1.511 63.844 62.300 0.054 0.000 1.051 76 V CB -1.103 30.841 31.823 0.202 0.000 0.658 76 V HN 0.600 nan 8.190 nan 0.000 0.455 77 K N 0.410 120.606 120.400 -0.339 0.000 2.002 77 K HA -0.156 4.066 4.320 -0.164 0.000 0.209 77 K C 2.072 178.539 176.600 -0.222 0.000 1.048 77 K CA 1.756 57.738 56.287 -0.508 0.000 0.930 77 K CB -0.534 31.639 32.500 -0.545 0.000 0.714 77 K HN 0.466 nan 8.250 nan 0.000 0.438 78 D N 1.230 121.516 120.400 -0.191 0.000 2.154 78 D HA -0.208 4.333 4.640 -0.164 0.000 0.190 78 D C 1.709 177.862 176.300 -0.246 0.000 1.003 78 D CA 1.385 55.285 54.000 -0.167 0.000 0.849 78 D CB -0.231 40.491 40.800 -0.130 0.000 0.942 78 D HN 0.175 nan 8.370 nan 0.000 0.446 79 L N -0.120 120.841 121.223 -0.437 0.000 2.627 79 L HA 0.040 4.282 4.340 -0.164 0.000 0.233 79 L C 0.062 176.561 176.870 -0.619 0.000 1.144 79 L CA -0.098 54.314 54.840 -0.714 0.000 0.892 79 L CB -0.468 40.733 42.059 -1.430 0.000 1.039 79 L HN -0.011 nan 8.230 nan 0.000 0.442 80 N N -1.008 117.538 118.700 -0.257 0.000 2.727 80 N HA -0.240 4.402 4.740 -0.164 0.000 0.249 80 N C -0.591 174.985 175.510 0.109 0.000 1.048 80 N CA 0.546 53.597 53.050 0.001 0.000 0.714 80 N CB -0.791 37.682 38.487 -0.023 0.000 0.959 80 N HN 0.181 nan 8.380 nan 0.000 0.544 81 Y N 0.416 120.715 120.300 -0.003 0.000 2.408 81 Y HA 0.465 4.918 4.550 -0.163 0.000 0.324 81 Y C 1.335 177.306 175.900 0.118 0.000 1.302 81 Y CA -1.043 57.032 58.100 -0.040 0.000 1.384 81 Y CB 0.635 38.952 38.460 -0.237 0.000 1.367 81 Y HN 0.085 nan 8.280 nan 0.000 0.525 82 E N 0.277 120.611 120.200 0.223 0.000 2.239 82 E HA 0.641 4.892 4.350 -0.164 0.000 0.261 82 E C -1.543 175.132 176.600 0.125 0.000 1.016 82 E CA -0.827 55.654 56.400 0.133 0.000 0.882 82 E CB 1.597 31.309 29.700 0.020 0.000 1.190 82 E HN 0.223 nan 8.360 nan 0.000 0.415 83 L N 1.290 122.543 121.223 0.050 0.000 2.401 83 L HA 0.379 4.621 4.340 -0.164 0.000 0.266 83 L C -1.453 175.341 176.870 -0.126 0.000 0.991 83 L CA -0.612 54.204 54.840 -0.040 0.000 0.818 83 L CB 1.754 43.748 42.059 -0.108 0.000 1.321 83 L HN 0.345 nan 8.230 nan 0.000 0.413 84 L N 4.575 125.707 121.223 -0.152 0.000 2.318 84 L HA 0.595 4.837 4.340 -0.164 0.000 0.277 84 L C -1.073 175.665 176.870 -0.220 0.000 1.008 84 L CA -0.177 54.566 54.840 -0.163 0.000 0.846 84 L CB 0.759 42.737 42.059 -0.136 0.000 1.220 84 L HN 0.295 nan 8.230 nan 0.000 0.423 85 I N 6.501 126.953 120.570 -0.197 0.000 2.304 85 I HA 0.380 4.451 4.170 -0.164 0.000 0.291 85 I C -0.161 176.011 176.117 0.092 0.000 1.018 85 I CA -0.468 60.750 61.300 -0.137 0.000 1.260 85 I CB 1.174 39.027 38.000 -0.245 0.000 1.390 85 I HN 0.221 nan 8.210 nan 0.000 0.475 86 V N 4.905 124.848 119.914 0.049 0.000 2.540 86 V HA 0.343 4.364 4.120 -0.164 0.000 0.302 86 V C 0.342 176.543 176.094 0.179 0.000 1.035 86 V CA -0.701 61.654 62.300 0.091 0.000 0.873 86 V CB 2.102 33.894 31.823 -0.052 0.000 0.992 86 V HN 0.811 nan 8.190 nan 0.000 0.428 87 S N 3.504 119.249 115.700 0.075 0.000 2.523 87 S HA 0.370 4.742 4.470 -0.164 0.000 0.275 87 S C -0.369 174.237 174.600 0.010 0.000 1.281 87 S CA -0.439 57.793 58.200 0.054 0.000 1.050 87 S CB 0.384 63.414 63.200 -0.285 0.000 0.937 87 S HN 0.697 nan 8.310 nan 0.000 0.492 88 Q N 4.450 124.323 119.800 0.121 0.000 2.771 88 Q HA 0.155 4.396 4.340 -0.164 0.000 0.247 88 Q C 0.139 176.178 176.000 0.064 0.000 0.986 88 Q CA -0.274 55.548 55.803 0.032 0.000 0.713 88 Q CB 0.784 29.562 28.738 0.067 0.000 1.241 88 Q HN 0.932 nan 8.270 nan 0.000 0.488 89 F N 0.128 120.097 119.950 0.032 0.000 2.451 89 F HA -0.099 4.342 4.527 -0.143 0.000 0.299 89 F C 1.816 177.726 175.800 0.184 0.000 1.101 89 F CA 1.215 59.295 58.000 0.133 0.000 1.436 89 F CB -0.480 38.542 39.000 0.037 0.000 1.074 89 F HN 0.276 nan 8.300 nan 0.000 0.553 90 T N -1.315 112.825 114.554 -0.691 0.000 3.025 90 T HA -0.086 4.165 4.350 -0.164 0.000 0.270 90 T C 1.656 176.344 174.700 -0.020 0.000 1.126 90 T CA 1.184 63.063 62.100 -0.369 0.000 1.105 90 T CB -0.842 67.730 68.868 -0.493 0.000 0.884 90 T HN 0.543 nan 8.240 nan 0.000 0.522 91 L N -1.046 120.132 121.223 -0.075 0.000 2.395 91 L HA 0.264 4.505 4.340 -0.164 0.000 0.218 91 L C 0.987 177.628 176.870 -0.383 0.000 1.130 91 L CA 0.625 55.339 54.840 -0.209 0.000 0.826 91 L CB -0.183 41.723 42.059 -0.255 0.000 0.941 91 L HN 0.258 nan 8.230 nan 0.000 0.451 92 F N -0.239 119.803 119.950 0.153 0.000 2.730 92 F HA 0.284 4.728 4.527 -0.138 0.000 0.295 92 F C 1.562 177.410 175.800 0.079 0.000 1.143 92 F CA -0.803 57.268 58.000 0.119 0.000 1.367 92 F CB -0.451 38.610 39.000 0.102 0.000 0.970 92 F HN -0.139 nan 8.300 nan 0.000 0.514 93 G N 1.390 110.288 108.800 0.164 0.000 2.195 93 G HA2 -0.139 3.723 3.960 -0.164 0.000 0.264 93 G HA3 -0.139 3.723 3.960 -0.164 0.000 0.264 93 G C 0.025 174.809 174.900 -0.193 0.000 1.148 93 G CA -0.267 44.722 45.100 -0.185 0.000 1.023 93 G HN 0.384 nan 8.290 nan 0.000 0.429 94 N N 1.303 119.829 118.700 -0.290 0.000 2.405 94 N HA 0.210 4.851 4.740 -0.164 0.000 0.260 94 N C 1.178 176.575 175.510 -0.189 0.000 1.152 94 N CA 0.209 53.157 53.050 -0.169 0.000 0.948 94 N CB 0.805 39.210 38.487 -0.136 0.000 1.111 94 N HN 0.300 nan 8.380 nan 0.000 0.485 95 T N 0.067 114.550 114.554 -0.119 0.000 3.132 95 T HA 0.214 4.466 4.350 -0.164 0.000 0.274 95 T C 0.964 175.625 174.700 -0.066 0.000 1.011 95 T CA -0.284 61.755 62.100 -0.101 0.000 0.899 95 T CB -0.026 68.785 68.868 -0.094 0.000 1.089 95 T HN 0.390 nan 8.240 nan 0.000 0.543 96 K N 1.315 121.684 120.400 -0.051 0.000 2.116 96 K HA 0.067 4.289 4.320 -0.164 0.000 0.203 96 K C 2.100 178.681 176.600 -0.032 0.000 1.052 96 K CA 0.823 57.091 56.287 -0.033 0.000 0.952 96 K CB -0.049 32.441 32.500 -0.017 0.000 0.729 96 K HN 0.178 nan 8.250 nan 0.000 0.446 97 K N 0.719 121.096 120.400 -0.039 0.000 1.977 97 K HA -0.153 4.069 4.320 -0.164 0.000 0.218 97 K C 1.096 177.678 176.600 -0.029 0.000 1.051 97 K CA 2.039 58.306 56.287 -0.033 0.000 0.953 97 K CB -0.471 32.002 32.500 -0.045 0.000 0.727 97 K HN 0.237 nan 8.250 nan 0.000 0.445 98 G N -2.304 106.473 108.800 -0.039 0.000 2.933 98 G HA2 0.131 3.993 3.960 -0.164 0.000 0.203 98 G HA3 0.131 3.993 3.960 -0.164 0.000 0.203 98 G C -0.448 174.431 174.900 -0.036 0.000 1.170 98 G CA -0.194 44.888 45.100 -0.030 0.000 0.880 98 G HN 0.164 nan 8.290 nan 0.000 0.573 99 N N -0.012 118.671 118.700 -0.028 0.000 2.236 99 N HA 0.111 4.753 4.740 -0.164 0.000 0.196 99 N C 0.055 175.549 175.510 -0.027 0.000 1.114 99 N CA 0.177 53.211 53.050 -0.027 0.000 0.859 99 N CB 0.891 39.368 38.487 -0.018 0.000 0.982 99 N HN 0.372 nan 8.380 nan 0.000 0.493 100 K N 2.276 122.656 120.400 -0.032 0.000 2.265 100 K HA 0.313 4.534 4.320 -0.164 0.000 0.267 100 K C -2.555 173.991 176.600 -0.090 0.000 0.994 100 K CA -1.589 54.680 56.287 -0.030 0.000 0.860 100 K CB 1.421 33.916 32.500 -0.008 0.000 1.099 100 K HN -0.140 nan 8.250 nan 0.000 0.448 101 P HA 0.153 nan 4.420 nan 0.000 0.279 101 P C -1.391 175.593 177.300 -0.526 0.000 1.239 101 P CA -0.341 62.531 63.100 -0.379 0.000 0.789 101 P CB 1.121 32.563 31.700 -0.430 0.000 0.933 102 D N 0.128 120.115 120.400 -0.689 0.000 2.414 102 D HA 0.506 5.048 4.640 -0.164 0.000 0.241 102 D C -0.988 174.723 176.300 -0.982 0.000 1.008 102 D CA -0.759 52.828 54.000 -0.688 0.000 1.001 102 D CB 0.804 41.276 40.800 -0.546 0.000 1.277 102 D HN 0.215 nan 8.370 nan 0.000 0.538 103 F N -1.242 118.551 119.950 -0.261 0.000 2.677 103 F HA 0.286 4.709 4.527 -0.174 0.000 0.388 103 F C 0.610 176.420 175.800 0.016 0.000 1.400 103 F CA -0.541 57.474 58.000 0.026 0.000 1.162 103 F CB 0.122 39.321 39.000 0.332 0.000 1.135 103 F HN 0.433 nan 8.300 nan 0.000 0.516 104 H N -0.836 118.325 119.070 0.151 0.000 2.547 104 H HA 0.015 4.474 4.556 -0.161 0.000 0.272 104 H C 1.917 177.231 175.328 -0.023 0.000 0.989 104 H CA 0.324 56.409 56.048 0.062 0.000 1.214 104 H CB 0.585 30.363 29.762 0.027 0.000 1.389 104 H HN 0.228 nan 8.280 nan 0.000 0.577 105 L N 0.664 121.908 121.223 0.036 0.000 2.418 105 L HA 0.222 4.463 4.340 -0.164 0.000 0.218 105 L C 1.136 177.638 176.870 -0.613 0.000 1.125 105 L CA 0.291 54.980 54.840 -0.252 0.000 0.835 105 L CB -0.541 41.416 42.059 -0.170 0.000 0.953 105 L HN 0.131 nan 8.230 nan 0.000 0.454 106 A N -0.102 122.574 122.820 -0.240 0.000 2.386 106 A HA 0.158 4.380 4.320 -0.164 0.000 0.248 106 A C 0.455 177.968 177.584 -0.119 0.000 1.082 106 A CA -0.291 51.646 52.037 -0.166 0.000 0.789 106 A CB -0.043 19.131 19.000 0.291 0.000 1.025 106 A HN 0.219 nan 8.150 nan 0.000 0.490 107 K N 0.971 121.333 120.400 -0.064 0.000 2.436 107 K HA 0.030 4.251 4.320 -0.164 0.000 0.275 107 K C 0.625 177.251 176.600 0.044 0.000 0.999 107 K CA -0.102 56.176 56.287 -0.016 0.000 0.980 107 K CB 0.435 32.937 32.500 0.004 0.000 0.919 107 K HN 0.771 nan 8.250 nan 0.000 0.484 108 E N 5.696 125.909 120.200 0.022 0.000 2.415 108 E HA -0.027 4.224 4.350 -0.164 0.000 0.263 108 E C -1.920 174.716 176.600 0.060 0.000 0.995 108 E CA -1.273 55.144 56.400 0.028 0.000 0.915 108 E CB 0.871 30.577 29.700 0.011 0.000 0.951 108 E HN 0.383 nan 8.360 nan 0.000 0.449 109 P HA -0.066 nan 4.420 nan 0.000 0.234 109 P C 0.063 177.426 177.300 0.106 0.000 1.162 109 P CA 1.184 64.375 63.100 0.151 0.000 0.759 109 P CB 0.154 31.918 31.700 0.107 0.000 0.813 110 N N -0.842 117.885 118.700 0.046 0.000 2.436 110 N HA -0.006 4.636 4.740 -0.164 0.000 0.178 110 N C 1.529 177.041 175.510 0.003 0.000 1.026 110 N CA 0.283 53.336 53.050 0.005 0.000 0.880 110 N CB -0.085 38.406 38.487 0.007 0.000 1.061 110 N HN 0.132 nan 8.380 nan 0.000 0.434 111 E N 0.990 121.209 120.200 0.031 0.000 2.152 111 E HA -0.034 4.218 4.350 -0.164 0.000 0.192 111 E C 1.915 178.581 176.600 0.110 0.000 0.983 111 E CA 0.673 57.105 56.400 0.052 0.000 0.818 111 E CB 0.034 29.750 29.700 0.027 0.000 0.758 111 E HN 0.337 nan 8.360 nan 0.000 0.467 112 A N 1.218 124.112 122.820 0.124 0.000 1.902 112 A HA -0.167 4.055 4.320 -0.164 0.000 0.217 112 A C 2.183 179.867 177.584 0.165 0.000 1.181 112 A CA 1.177 53.365 52.037 0.251 0.000 0.623 112 A CB -0.501 18.712 19.000 0.355 0.000 0.818 112 A HN 0.285 nan 8.150 nan 0.000 0.443 113 L N -0.368 120.699 121.223 -0.260 0.000 2.056 113 L HA -0.038 4.204 4.340 -0.164 0.000 0.207 113 L C 2.133 178.883 176.870 -0.201 0.000 1.078 113 L CA 1.693 56.054 54.840 -0.799 0.000 0.749 113 L CB -0.411 41.037 42.059 -1.018 0.000 0.901 113 L HN 0.377 nan 8.230 nan 0.000 0.433 114 I N -1.073 119.471 120.570 -0.043 0.000 2.179 114 I HA -0.294 3.777 4.170 -0.164 0.000 0.242 114 I C 2.341 178.552 176.117 0.157 0.000 1.088 114 I CA 1.779 63.108 61.300 0.049 0.000 1.357 114 I CB -0.409 37.626 38.000 0.057 0.000 1.051 114 I HN 0.285 nan 8.210 nan 0.000 0.409 115 F N 0.539 120.538 119.950 0.081 0.000 2.046 115 F HA -0.361 4.065 4.527 -0.169 0.000 0.297 115 F C 2.640 178.578 175.800 0.230 0.000 1.123 115 F CA 1.890 59.992 58.000 0.170 0.000 1.199 115 F CB -0.463 38.659 39.000 0.204 0.000 0.972 115 F HN 0.008 nan 8.300 nan 0.000 0.474 116 Y N 1.580 122.018 120.300 0.229 0.000 2.040 116 Y HA -0.416 4.030 4.550 -0.172 0.000 0.275 116 Y C 2.406 178.366 175.900 0.100 0.000 1.171 116 Y CA 2.370 60.584 58.100 0.190 0.000 1.123 116 Y CB -0.917 37.689 38.460 0.245 0.000 0.963 116 Y HN 0.061 nan 8.280 nan 0.000 0.493 117 N N 0.515 119.337 118.700 0.202 0.000 2.137 117 N HA -0.190 4.452 4.740 -0.164 0.000 0.190 117 N C 1.713 177.225 175.510 0.003 0.000 1.017 117 N CA 1.791 54.897 53.050 0.094 0.000 0.859 117 N CB -0.363 38.179 38.487 0.092 0.000 1.002 117 N HN 0.487 nan 8.380 nan 0.000 0.428 118 K N 0.574 120.961 120.400 -0.021 0.000 2.057 118 K HA -0.008 4.213 4.320 -0.164 0.000 0.207 118 K C 2.131 178.761 176.600 0.049 0.000 1.049 118 K CA 0.699 56.945 56.287 -0.068 0.000 0.931 118 K CB -0.128 32.252 32.500 -0.199 0.000 0.714 118 K HN 0.159 nan 8.250 nan 0.000 0.440 119 I N 1.311 121.890 120.570 0.016 0.000 2.127 119 I HA -0.320 3.752 4.170 -0.164 0.000 0.241 119 I C 2.129 178.298 176.117 0.087 0.000 1.075 119 I CA 1.033 62.341 61.300 0.013 0.000 1.334 119 I CB -0.305 37.636 38.000 -0.098 0.000 1.040 119 I HN 0.143 nan 8.210 nan 0.000 0.405 120 I N 0.555 121.129 120.570 0.006 0.000 2.194 120 I HA -0.315 3.756 4.170 -0.164 0.000 0.246 120 I C 2.121 178.306 176.117 0.114 0.000 1.093 120 I CA 1.753 63.087 61.300 0.057 0.000 1.355 120 I CB -1.409 36.543 38.000 -0.081 0.000 1.046 120 I HN 0.289 nan 8.210 nan 0.000 0.413 121 D N 0.449 120.893 120.400 0.074 0.000 2.144 121 D HA -0.193 4.348 4.640 -0.164 0.000 0.199 121 D C 2.162 178.524 176.300 0.103 0.000 0.984 121 D CA 1.103 55.145 54.000 0.070 0.000 0.834 121 D CB -0.012 40.805 40.800 0.028 0.000 0.955 121 D HN 0.320 nan 8.370 nan 0.000 0.465 122 E N -0.327 119.956 120.200 0.139 0.000 2.072 122 E HA -0.092 4.159 4.350 -0.164 0.000 0.190 122 E C 1.797 178.426 176.600 0.049 0.000 0.982 122 E CA 0.525 56.999 56.400 0.123 0.000 0.803 122 E CB -0.399 29.441 29.700 0.233 0.000 0.755 122 E HN 0.108 nan 8.360 nan 0.000 0.453 123 F N 1.189 121.153 119.950 0.024 0.000 2.115 123 F HA -0.240 4.187 4.527 -0.166 0.000 0.300 123 F C 2.138 177.978 175.800 0.067 0.000 1.092 123 F CA 1.667 59.683 58.000 0.028 0.000 1.245 123 F CB -0.189 38.811 39.000 -0.000 0.000 0.995 123 F HN 0.035 nan 8.300 nan 0.000 0.481 124 K N -0.223 120.318 120.400 0.236 0.000 2.031 124 K HA -0.165 4.056 4.320 -0.164 0.000 0.205 124 K C 2.134 178.804 176.600 0.117 0.000 1.049 124 K CA 1.179 57.553 56.287 0.144 0.000 0.939 124 K CB -0.249 32.304 32.500 0.087 0.000 0.717 124 K HN 0.069 nan 8.250 nan 0.000 0.438 125 K N 1.120 121.579 120.400 0.098 0.000 2.152 125 K HA -0.203 4.019 4.320 -0.164 0.000 0.206 125 K C 1.890 178.541 176.600 0.085 0.000 1.048 125 K CA 1.483 57.816 56.287 0.077 0.000 0.933 125 K CB 0.173 32.714 32.500 0.067 0.000 0.721 125 K HN 0.205 nan 8.250 nan 0.000 0.447 126 Q N -1.422 118.438 119.800 0.100 0.000 2.250 126 Q HA -0.097 4.145 4.340 -0.164 0.000 0.200 126 Q C 1.466 177.559 176.000 0.155 0.000 0.941 126 Q CA 0.671 56.524 55.803 0.083 0.000 0.872 126 Q CB 0.104 28.852 28.738 0.016 0.000 0.965 126 Q HN 0.311 nan 8.270 nan 0.000 0.480 127 Y N 0.812 121.148 120.300 0.060 0.000 2.269 127 Y HA 0.168 4.618 4.550 -0.166 0.000 0.279 127 Y C 0.183 176.106 175.900 0.038 0.000 1.118 127 Y CA 0.803 58.938 58.100 0.059 0.000 1.145 127 Y CB 0.699 39.215 38.460 0.093 0.000 1.081 127 Y HN 0.081 nan 8.280 nan 0.000 0.501 128 N N 0.438 119.224 118.700 0.142 0.000 7.610 128 N HA -0.083 4.558 4.740 -0.164 0.000 0.080 128 N C -1.144 174.269 175.510 -0.162 0.000 0.871 128 N CA 0.616 53.620 53.050 -0.076 0.000 1.298 128 N CB -0.557 37.796 38.487 -0.224 0.000 1.206 128 N HN 0.387 nan 8.380 nan 0.000 1.331 129 D N 1.303 121.655 120.400 -0.081 0.000 2.349 129 D HA -0.012 4.530 4.640 -0.164 0.000 0.224 129 D C 0.638 176.883 176.300 -0.092 0.000 1.029 129 D CA 0.449 54.413 54.000 -0.059 0.000 0.879 129 D CB 0.141 40.933 40.800 -0.013 0.000 0.906 129 D HN 0.600 nan 8.370 nan 0.000 0.528 130 D N 0.010 120.326 120.400 -0.140 0.000 2.355 130 D HA -0.040 4.502 4.640 -0.164 0.000 0.218 130 D C 1.261 177.468 176.300 -0.154 0.000 1.004 130 D CA 0.582 54.507 54.000 -0.124 0.000 0.880 130 D CB 0.243 40.975 40.800 -0.112 0.000 0.911 130 D HN -0.046 nan 8.370 nan 0.000 0.528 131 K N -0.184 120.071 120.400 -0.241 0.000 2.373 131 K HA 0.143 4.364 4.320 -0.164 0.000 0.200 131 K C 0.055 176.584 176.600 -0.117 0.000 1.054 131 K CA -0.188 55.959 56.287 -0.233 0.000 1.065 131 K CB 1.408 33.588 32.500 -0.533 0.000 0.886 131 K HN 0.158 nan 8.250 nan 0.000 0.546 132 I N 3.276 123.787 120.570 -0.098 0.000 2.308 132 I HA 0.131 4.203 4.170 -0.164 0.000 0.293 132 I C 0.285 176.361 176.117 -0.069 0.000 1.078 132 I CA -0.390 60.861 61.300 -0.082 0.000 1.292 132 I CB 0.161 38.133 38.000 -0.048 0.000 1.423 132 I HN -0.229 nan 8.210 nan 0.000 0.493 133 K N 7.259 127.615 120.400 -0.075 0.000 2.118 133 K HA 0.712 4.933 4.320 -0.164 0.000 0.254 133 K C -0.086 176.495 176.600 -0.031 0.000 0.961 133 K CA -0.612 55.649 56.287 -0.043 0.000 0.876 133 K CB 2.819 35.294 32.500 -0.041 0.000 1.077 133 K HN 0.643 nan 8.250 nan 0.000 0.440 134 I N -3.280 117.305 120.570 0.025 0.000 3.457 134 I HA 0.763 4.835 4.170 -0.164 0.000 0.307 134 I C 0.117 176.284 176.117 0.084 0.000 1.138 134 I CA -1.025 60.339 61.300 0.105 0.000 0.974 134 I CB 2.085 40.207 38.000 0.203 0.000 1.324 134 I HN 0.518 nan 8.210 nan 0.000 0.485 135 G N 0.752 109.619 108.800 0.112 0.000 3.075 135 G HA2 0.478 4.340 3.960 -0.164 0.000 0.253 135 G HA3 0.478 4.340 3.960 -0.164 0.000 0.253 135 G C -1.142 173.797 174.900 0.064 0.000 1.353 135 G CA -0.775 44.355 45.100 0.050 0.000 1.051 135 G HN 0.446 nan 8.290 nan 0.000 0.553 136 K N 0.909 121.329 120.400 0.034 0.000 2.273 136 K HA 0.200 4.422 4.320 -0.164 0.000 0.287 136 K C 0.620 177.242 176.600 0.036 0.000 1.089 136 K CA -0.758 55.562 56.287 0.055 0.000 0.909 136 K CB 0.932 33.462 32.500 0.049 0.000 1.123 136 K HN 0.446 nan 8.250 nan 0.000 0.473 137 F N 2.425 122.312 119.950 -0.105 0.000 2.045 137 F HA -0.271 4.162 4.527 -0.158 0.000 0.297 137 F C 1.796 177.538 175.800 -0.096 0.000 1.114 137 F CA 2.506 60.387 58.000 -0.197 0.000 1.207 137 F CB -0.064 38.787 39.000 -0.248 0.000 0.964 137 F HN 0.638 nan 8.300 nan 0.000 0.486 138 G N -0.015 108.873 108.800 0.145 0.000 2.744 138 G HA2 -0.048 3.813 3.960 -0.164 0.000 0.211 138 G HA3 -0.048 3.813 3.960 -0.164 0.000 0.211 138 G C 0.449 175.345 174.900 -0.007 0.000 1.143 138 G CA -0.098 45.044 45.100 0.071 0.000 0.788 138 G HN 0.335 nan 8.290 nan 0.000 0.534 139 N N -0.890 117.803 118.700 -0.011 0.000 2.477 139 N HA 0.244 4.886 4.740 -0.164 0.000 0.284 139 N C -1.249 174.286 175.510 0.041 0.000 1.182 139 N CA -0.715 52.357 53.050 0.036 0.000 0.949 139 N CB 1.388 39.907 38.487 0.053 0.000 1.204 139 N HN 0.092 nan 8.380 nan 0.000 0.526 140 Y N 1.531 121.824 120.300 -0.012 0.000 2.496 140 Y HA 0.176 4.632 4.550 -0.157 0.000 0.334 140 Y C -0.543 175.353 175.900 -0.005 0.000 1.080 140 Y CA 0.205 58.299 58.100 -0.010 0.000 1.355 140 Y CB 0.248 38.705 38.460 -0.005 0.000 1.193 140 Y HN 0.339 nan 8.280 nan 0.000 0.523 141 M N 6.094 125.280 119.600 -0.690 0.000 2.456 141 M HA 0.261 4.642 4.480 -0.164 0.000 0.324 141 M C -0.921 174.933 176.300 -0.743 0.000 1.124 141 M CA -0.565 54.422 55.300 -0.522 0.000 0.959 141 M CB 1.864 34.319 32.600 -0.242 0.000 1.692 141 M HN 0.758 nan 8.290 nan 0.000 0.444 142 N N 3.239 121.713 118.700 -0.377 0.000 2.444 142 N HA 0.611 5.253 4.740 -0.164 0.000 0.262 142 N C -1.722 173.733 175.510 -0.092 0.000 0.974 142 N CA -0.490 52.445 53.050 -0.193 0.000 0.933 142 N CB 0.899 39.389 38.487 0.004 0.000 1.137 142 N HN 0.625 nan 8.380 nan 0.000 0.498 143 I N 2.095 122.628 120.570 -0.063 0.000 2.411 143 I HA 0.243 4.314 4.170 -0.164 0.000 0.284 143 I C -0.913 175.210 176.117 0.011 0.000 1.012 143 I CA -0.973 60.317 61.300 -0.016 0.000 1.119 143 I CB 1.453 39.459 38.000 0.010 0.000 1.261 143 I HN 0.427 nan 8.210 nan 0.000 0.448 144 D N 6.139 126.545 120.400 0.009 0.000 2.312 144 D HA 0.338 4.880 4.640 -0.164 0.000 0.252 144 D C -0.317 175.996 176.300 0.021 0.000 1.150 144 D CA 0.116 54.125 54.000 0.016 0.000 0.870 144 D CB 1.849 42.656 40.800 0.011 0.000 1.153 144 D HN 0.067 nan 8.370 nan 0.000 0.457 145 V N 2.378 122.311 119.914 0.033 0.000 2.495 145 V HA 0.343 4.365 4.120 -0.164 0.000 0.298 145 V C 0.332 176.443 176.094 0.028 0.000 1.031 145 V CA -0.757 61.565 62.300 0.038 0.000 0.871 145 V CB 2.104 33.972 31.823 0.076 0.000 0.988 145 V HN 0.473 nan 8.190 nan 0.000 0.432 146 T N 4.423 118.989 114.554 0.020 0.000 3.005 146 T HA 0.239 4.491 4.350 -0.164 0.000 0.323 146 T C 0.263 174.977 174.700 0.023 0.000 1.131 146 T CA -0.374 61.736 62.100 0.017 0.000 0.977 146 T CB -0.577 68.296 68.868 0.009 0.000 1.055 146 T HN 0.578 nan 8.240 nan 0.000 0.562 147 N N 3.428 122.144 118.700 0.027 0.000 2.447 147 N HA -0.013 4.629 4.740 -0.164 0.000 0.263 147 N C -0.386 175.135 175.510 0.019 0.000 1.226 147 N CA 0.175 53.241 53.050 0.027 0.000 0.906 147 N CB 0.759 39.263 38.487 0.028 0.000 1.060 147 N HN 0.529 nan 8.380 nan 0.000 0.468 148 D N 1.757 122.167 120.400 0.016 0.000 2.485 148 D HA 0.412 4.953 4.640 -0.164 0.000 0.229 148 D C 0.813 177.104 176.300 -0.014 0.000 1.101 148 D CA -0.287 53.721 54.000 0.013 0.000 0.906 148 D CB -0.050 40.777 40.800 0.044 0.000 1.019 148 D HN 0.756 nan 8.370 nan 0.000 0.516 149 G N 4.243 113.038 108.800 -0.009 0.000 2.893 149 G HA2 -0.109 3.753 3.960 -0.164 0.000 0.160 149 G HA3 -0.109 3.753 3.960 -0.164 0.000 0.160 149 G C -1.843 173.058 174.900 0.002 0.000 2.432 149 G CA -0.123 44.967 45.100 -0.016 0.000 1.388 149 G HN 0.557 nan 8.290 nan 0.000 0.415 150 P HA 0.723 nan 4.420 nan 0.000 0.277 150 P C -1.142 176.173 177.300 0.024 0.000 1.271 150 P CA -0.313 62.794 63.100 0.012 0.000 0.795 150 P CB 1.871 33.582 31.700 0.018 0.000 1.101 151 V N -0.064 119.863 119.914 0.022 0.000 2.567 151 V HA 0.283 4.305 4.120 -0.164 0.000 0.298 151 V C -0.463 175.655 176.094 0.041 0.000 1.047 151 V CA -0.398 61.935 62.300 0.056 0.000 0.880 151 V CB 1.762 33.621 31.823 0.061 0.000 1.009 151 V HN 0.676 nan 8.190 nan 0.000 0.429 152 T N 6.274 120.858 114.554 0.050 0.000 2.786 152 T HA 0.651 4.902 4.350 -0.164 0.000 0.283 152 T C -0.471 174.262 174.700 0.055 0.000 0.992 152 T CA -0.356 61.779 62.100 0.057 0.000 0.954 152 T CB 1.187 70.085 68.868 0.050 0.000 0.934 152 T HN 0.312 nan 8.240 nan 0.000 0.440 153 I N 3.426 124.037 120.570 0.068 0.000 2.433 153 I HA 0.374 4.446 4.170 -0.164 0.000 0.292 153 I C -0.820 175.375 176.117 0.130 0.000 1.001 153 I CA -1.075 60.261 61.300 0.060 0.000 1.119 153 I CB 1.683 39.687 38.000 0.008 0.000 1.289 153 I HN 0.712 nan 8.210 nan 0.000 0.438 154 Y N 7.024 127.324 120.300 -0.001 0.000 2.328 154 Y HA 0.656 5.086 4.550 -0.199 0.000 0.336 154 Y C -0.934 174.978 175.900 0.020 0.000 0.960 154 Y CA -0.548 57.557 58.100 0.009 0.000 1.134 154 Y CB 1.373 39.827 38.460 -0.011 0.000 1.166 154 Y HN 0.429 nan 8.280 nan 0.000 0.464 155 I N 6.136 126.309 120.570 -0.661 0.000 2.466 155 I HA 0.266 4.338 4.170 -0.164 0.000 0.289 155 I C -1.234 174.522 176.117 -0.601 0.000 1.026 155 I CA -0.679 60.347 61.300 -0.457 0.000 1.078 155 I CB 1.744 39.680 38.000 -0.106 0.000 1.249 155 I HN 0.557 nan 8.210 nan 0.000 0.429 156 D N 3.805 123.957 120.400 -0.415 0.000 2.391 156 D HA 0.210 4.751 4.640 -0.164 0.000 0.245 156 D C 0.946 177.176 176.300 -0.118 0.000 1.069 156 D CA -0.311 53.555 54.000 -0.222 0.000 0.831 156 D CB 2.065 42.824 40.800 -0.069 0.000 1.204 156 D HN 0.671 nan 8.370 nan 0.000 0.503 157 T N 0.173 114.675 114.554 -0.086 0.000 3.023 157 T HA -0.061 4.191 4.350 -0.164 0.000 0.266 157 T C 1.394 176.113 174.700 0.030 0.000 1.093 157 T CA 0.904 62.941 62.100 -0.106 0.000 1.129 157 T CB -0.354 68.489 68.868 -0.041 0.000 0.899 157 T HN 0.529 nan 8.240 nan 0.000 0.491 158 H N 0.796 119.811 119.070 -0.091 0.000 2.555 158 H HA 0.066 4.527 4.556 -0.158 0.000 0.269 158 H C 0.869 176.156 175.328 -0.068 0.000 0.988 158 H CA 0.330 56.326 56.048 -0.087 0.000 1.178 158 H CB 0.119 29.832 29.762 -0.082 0.000 1.373 158 H HN 0.324 nan 8.280 nan 0.000 0.588 159 D N 0.696 121.123 120.400 0.045 0.000 2.336 159 D HA 0.107 4.649 4.640 -0.164 0.000 0.229 159 D C 0.247 176.517 176.300 -0.051 0.000 1.061 159 D CA 0.521 54.523 54.000 0.005 0.000 0.875 159 D CB 0.268 41.074 40.800 0.011 0.000 0.904 159 D HN 0.384 nan 8.370 nan 0.000 0.525 160 I N 0.000 120.514 120.570 -0.094 0.000 2.984 160 I HA 0.000 4.072 4.170 -0.164 0.000 0.288 160 I CA 0.000 61.221 61.300 -0.132 0.000 1.566 160 I CB 0.000 37.847 38.000 -0.256 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494