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 3cfj_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELVVTQESAX LTTSPGETVT LTcRSSVTTS NYATWVQEKP DHLFTGLIGG DATA SEQUENCE TNKRAPGVPA RFSGSLIGDR AALTITGAQT EDEAIYFcAL WNSNHLVFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.618 176.600 0.030 0.000 1.382 1 E CA 0.000 56.414 56.400 0.023 0.000 0.976 1 E CB 0.000 29.710 29.700 0.017 0.000 0.812 2 L N 1.635 122.884 121.223 0.042 0.000 2.410 2 L HA 0.272 4.680 4.340 0.114 0.000 0.273 2 L C -0.780 176.104 176.870 0.024 0.000 1.144 2 L CA 0.073 54.934 54.840 0.035 0.000 0.863 2 L CB 0.823 42.908 42.059 0.044 0.000 1.140 2 L HN -0.014 nan 8.230 nan 0.000 0.463 3 V N 5.865 125.791 119.914 0.020 0.000 2.459 3 V HA 0.492 4.681 4.120 0.114 0.000 0.295 3 V C -0.243 175.861 176.094 0.016 0.000 1.029 3 V CA -0.797 61.514 62.300 0.019 0.000 0.874 3 V CB 1.696 33.533 31.823 0.022 0.000 0.985 3 V HN 0.514 nan 8.190 nan 0.000 0.438 4 V N 3.632 123.556 119.914 0.016 0.000 2.384 4 V HA 0.498 4.686 4.120 0.114 0.000 0.287 4 V C 0.207 176.318 176.094 0.029 0.000 1.020 4 V CA -0.133 62.172 62.300 0.008 0.000 0.850 4 V CB 1.873 33.685 31.823 -0.018 0.000 0.987 4 V HN 1.004 nan 8.190 nan 0.000 0.436 5 T N 5.636 120.209 114.554 0.031 0.000 2.823 5 T HA 0.596 5.015 4.350 0.114 0.000 0.279 5 T C -0.556 174.177 174.700 0.055 0.000 0.998 5 T CA -0.561 61.565 62.100 0.044 0.000 0.994 5 T CB 1.599 70.492 68.868 0.041 0.000 0.960 5 T HN 0.677 nan 8.240 nan 0.000 0.448 6 Q N 1.225 121.064 119.800 0.066 0.000 2.433 6 Q HA 0.409 4.817 4.340 0.114 0.000 0.279 6 Q C -0.869 175.177 176.000 0.077 0.000 1.105 6 Q CA -1.126 54.731 55.803 0.091 0.000 0.815 6 Q CB 2.067 30.864 28.738 0.098 0.000 1.403 6 Q HN 0.538 nan 8.270 nan 0.000 0.435 7 E N 0.489 120.742 120.200 0.087 0.000 2.442 7 E HA -0.058 4.360 4.350 0.114 0.000 0.262 7 E C 0.490 177.123 176.600 0.055 0.000 1.004 7 E CA 0.248 56.687 56.400 0.065 0.000 0.928 7 E CB 0.726 30.463 29.700 0.063 0.000 0.937 7 E HN 0.541 nan 8.360 nan 0.000 0.446 8 S N 1.660 117.386 115.700 0.043 0.000 2.357 8 S HA 0.080 4.619 4.470 0.114 0.000 0.221 8 S C 0.516 175.137 174.600 0.035 0.000 1.031 8 S CA 0.954 59.174 58.200 0.033 0.000 0.982 8 S CB 0.128 63.347 63.200 0.031 0.000 0.853 8 S HN 0.594 nan 8.310 nan 0.000 0.458 12 T N 0.097 114.686 114.554 0.058 0.000 2.824 12 T HA 0.652 5.071 4.350 0.114 0.000 0.282 12 T C -0.592 174.134 174.700 0.044 0.000 0.993 12 T CA -0.548 61.596 62.100 0.072 0.000 0.967 12 T CB 2.175 71.102 68.868 0.098 0.000 0.960 12 T HN 0.609 nan 8.240 nan 0.000 0.441 13 T N 1.011 115.586 114.554 0.034 0.000 2.883 13 T HA 0.638 5.056 4.350 0.114 0.000 0.296 13 T C -0.663 174.036 174.700 -0.002 0.000 1.117 13 T CA -0.519 61.584 62.100 0.006 0.000 1.006 13 T CB 1.440 70.296 68.868 -0.020 0.000 1.191 13 T HN 0.491 nan 8.240 nan 0.000 0.508 14 S N 2.809 118.499 115.700 -0.017 0.000 2.654 14 S HA 0.603 5.141 4.470 0.114 0.000 0.283 14 S C -2.578 171.995 174.600 -0.044 0.000 1.180 14 S CA -1.034 57.147 58.200 -0.031 0.000 1.021 14 S CB 1.091 64.275 63.200 -0.026 0.000 1.018 14 S HN 0.595 nan 8.310 nan 0.000 0.532 15 P HA 0.212 nan 4.420 nan 0.000 0.265 15 P C 0.911 178.180 177.300 -0.052 0.000 1.193 15 P CA 0.903 63.970 63.100 -0.055 0.000 0.765 15 P CB 0.165 31.832 31.700 -0.056 0.000 0.823 16 G N 1.427 110.191 108.800 -0.060 0.000 2.217 16 G HA2 -0.232 3.796 3.960 0.114 0.000 0.246 16 G HA3 -0.232 3.796 3.960 0.114 0.000 0.246 16 G C 0.154 175.016 174.900 -0.063 0.000 0.990 16 G CA -0.189 44.875 45.100 -0.059 0.000 0.627 16 G HN 0.546 nan 8.290 nan 0.000 0.522 17 E N 0.446 120.609 120.200 -0.063 0.000 2.314 17 E HA 0.552 4.970 4.350 0.114 0.000 0.262 17 E C -0.129 176.422 176.600 -0.082 0.000 1.093 17 E CA -0.124 56.239 56.400 -0.061 0.000 0.908 17 E CB 0.767 30.439 29.700 -0.047 0.000 1.091 17 E HN 0.110 nan 8.360 nan 0.000 0.425 18 T N 1.006 115.513 114.554 -0.078 0.000 2.837 18 T HA 0.377 4.796 4.350 0.114 0.000 0.285 18 T C -0.907 173.738 174.700 -0.092 0.000 0.984 18 T CA -0.477 61.566 62.100 -0.097 0.000 1.049 18 T CB 1.099 69.917 68.868 -0.084 0.000 0.947 18 T HN 0.133 nan 8.240 nan 0.000 0.472 19 V N 3.337 123.179 119.914 -0.120 0.000 2.876 19 V HA 0.751 4.940 4.120 0.114 0.000 0.312 19 V C -0.969 175.042 176.094 -0.139 0.000 1.085 19 V CA -0.409 61.825 62.300 -0.110 0.000 0.945 19 V CB 2.616 34.376 31.823 -0.105 0.000 1.017 19 V HN 0.984 nan 8.190 nan 0.000 0.428 20 T N 7.180 121.668 114.554 -0.110 0.000 2.841 20 T HA 0.669 5.088 4.350 0.114 0.000 0.285 20 T C -1.066 173.576 174.700 -0.096 0.000 0.991 20 T CA -0.308 61.720 62.100 -0.119 0.000 0.966 20 T CB 1.266 70.089 68.868 -0.076 0.000 0.962 20 T HN 0.401 nan 8.240 nan 0.000 0.438 21 L N 3.596 124.731 121.223 -0.147 0.000 2.322 21 L HA 0.693 5.101 4.340 0.114 0.000 0.281 21 L C 0.868 177.783 176.870 0.075 0.000 1.014 21 L CA -0.340 54.468 54.840 -0.053 0.000 0.815 21 L CB 1.780 43.759 42.059 -0.134 0.000 1.247 21 L HN 0.870 nan 8.230 nan 0.000 0.421 22 T N -1.372 113.301 114.554 0.198 0.000 2.942 22 T HA 0.674 5.092 4.350 0.114 0.000 0.289 22 T C -0.701 174.197 174.700 0.330 0.000 1.044 22 T CA -0.807 61.452 62.100 0.265 0.000 1.023 22 T CB 1.781 70.736 68.868 0.144 0.000 1.123 22 T HN 0.639 nan 8.240 nan 0.000 0.512 23 c N 2.994 121.754 118.600 0.266 0.000 2.505 23 c HA 0.744 5.382 4.570 0.114 0.000 0.342 23 c C -0.372 173.766 174.090 0.080 0.000 1.121 23 c CA -0.651 55.756 56.329 0.130 0.000 1.306 23 c CB -0.218 42.303 42.510 0.018 0.000 1.897 23 c HN 1.196 nan 8.230 nan 0.000 0.446 24 R N 3.576 124.108 120.500 0.054 0.000 2.832 24 R HA 0.831 5.239 4.340 0.114 0.000 0.271 24 R C -0.756 175.558 176.300 0.023 0.000 0.996 24 R CA -0.341 55.784 56.100 0.041 0.000 0.977 24 R CB 1.730 32.057 30.300 0.045 0.000 1.168 24 R HN 0.578 nan 8.270 nan 0.000 0.482 25 S N 0.275 115.987 115.700 0.020 0.000 2.454 25 S HA 0.133 4.672 4.470 0.114 0.000 0.306 25 S C 0.324 174.935 174.600 0.018 0.000 1.100 25 S CA -0.725 57.484 58.200 0.014 0.000 1.087 25 S CB 1.291 64.498 63.200 0.011 0.000 1.019 25 S HN 0.689 nan 8.310 nan 0.000 0.480 26 S N 3.103 118.813 115.700 0.018 0.000 3.048 26 S HA 0.320 4.858 4.470 0.114 0.000 0.254 26 S C -0.076 174.535 174.600 0.018 0.000 1.084 26 S CA -0.438 57.773 58.200 0.019 0.000 1.195 26 S CB -0.898 62.313 63.200 0.019 0.000 0.870 26 S HN 0.580 nan 8.310 nan 0.000 0.483 27 V N 1.433 121.357 119.914 0.017 0.000 2.697 27 V HA 0.553 4.741 4.120 0.114 0.000 0.300 27 V C 0.023 176.120 176.094 0.005 0.000 1.115 27 V CA -0.385 61.924 62.300 0.016 0.000 0.912 27 V CB 1.971 33.812 31.823 0.031 0.000 1.024 27 V HN 0.663 nan 8.190 nan 0.000 0.431 28 T N -0.167 114.378 114.554 -0.015 0.000 2.927 28 T HA 0.348 4.766 4.350 0.114 0.000 0.286 28 T C 1.117 175.762 174.700 -0.092 0.000 1.040 28 T CA 0.148 62.223 62.100 -0.041 0.000 1.010 28 T CB 1.741 70.582 68.868 -0.045 0.000 1.177 28 T HN 0.458 nan 8.240 nan 0.000 0.546 29 T N 1.407 115.885 114.554 -0.126 0.000 2.778 29 T HA -0.112 4.307 4.350 0.114 0.000 0.269 29 T C 1.962 176.362 174.700 -0.499 0.000 1.050 29 T CA 1.980 63.941 62.100 -0.232 0.000 1.137 29 T CB -0.677 68.078 68.868 -0.190 0.000 0.860 29 T HN 0.708 nan 8.240 nan 0.000 0.468 30 S N 1.526 117.003 115.700 -0.372 0.000 2.555 30 S HA 0.000 4.539 4.470 0.114 0.000 0.230 30 S C 1.537 175.987 174.600 -0.251 0.000 0.978 30 S CA 0.489 58.441 58.200 -0.414 0.000 0.934 30 S CB -0.333 62.794 63.200 -0.122 0.000 0.766 30 S HN 0.627 nan 8.310 nan 0.000 0.533 31 N N 0.233 118.844 118.700 -0.149 0.000 2.412 31 N HA 0.133 4.941 4.740 0.114 0.000 0.184 31 N C -0.751 174.920 175.510 0.267 0.000 1.101 31 N CA -0.151 52.957 53.050 0.097 0.000 0.881 31 N CB -0.218 38.302 38.487 0.055 0.000 0.969 31 N HN 0.267 nan 8.380 nan 0.000 0.459 32 Y N -0.312 120.067 120.300 0.131 0.000 3.054 32 Y HA -0.305 4.314 4.550 0.115 0.000 0.210 32 Y C 0.593 176.627 175.900 0.223 0.000 1.212 32 Y CA -0.206 57.990 58.100 0.161 0.000 1.118 32 Y CB -2.516 35.999 38.460 0.092 0.000 1.292 32 Y HN 0.063 nan 8.280 nan 0.000 0.533 33 A N 0.515 123.455 122.820 0.200 0.000 2.584 33 A HA 0.338 4.726 4.320 0.114 0.000 0.239 33 A C 0.791 178.455 177.584 0.133 0.000 1.043 33 A CA 1.222 53.316 52.037 0.096 0.000 0.756 33 A CB 0.314 19.355 19.000 0.069 0.000 0.963 33 A HN 0.465 nan 8.150 nan 0.000 0.511 34 T N 2.152 116.696 114.554 -0.015 0.000 2.893 34 T HA 0.591 5.010 4.350 0.114 0.000 0.291 34 T C -1.435 173.222 174.700 -0.072 0.000 1.028 34 T CA -0.310 61.841 62.100 0.085 0.000 0.995 34 T CB 0.416 69.365 68.868 0.135 0.000 1.051 34 T HN 0.580 nan 8.240 nan 0.000 0.470 35 W N 2.577 123.976 121.300 0.166 0.000 2.702 35 W HA 0.702 5.421 4.660 0.099 0.000 0.331 35 W C -1.081 175.573 176.519 0.225 0.000 1.049 35 W CA -0.616 56.855 57.345 0.210 0.000 1.230 35 W CB 1.774 31.347 29.460 0.187 0.000 1.408 35 W HN 0.373 nan 8.180 nan 0.000 0.492 36 V N 2.815 123.048 119.914 0.532 0.000 2.588 36 V HA 0.344 4.532 4.120 0.114 0.000 0.304 36 V C -0.409 175.930 176.094 0.408 0.000 1.042 36 V CA -1.167 61.387 62.300 0.423 0.000 0.877 36 V CB 1.638 33.709 31.823 0.414 0.000 0.996 36 V HN 0.523 nan 8.190 nan 0.000 0.425 37 Q N 3.283 123.211 119.800 0.213 0.000 2.257 37 Q HA 0.443 4.852 4.340 0.114 0.000 0.255 37 Q C -0.641 175.321 176.000 -0.064 0.000 0.920 37 Q CA -0.389 55.374 55.803 -0.066 0.000 0.927 37 Q CB 1.558 30.181 28.738 -0.193 0.000 1.229 37 Q HN 0.835 nan 8.270 nan 0.000 0.433 38 E N 4.324 124.423 120.200 -0.168 0.000 2.129 38 E HA 0.271 4.689 4.350 0.114 0.000 0.268 38 E C -1.172 175.228 176.600 -0.335 0.000 0.900 38 E CA -0.437 55.758 56.400 -0.343 0.000 0.755 38 E CB 0.980 30.557 29.700 -0.204 0.000 1.117 38 E HN 0.431 nan 8.360 nan 0.000 0.410 39 K N 4.202 124.392 120.400 -0.350 0.000 2.123 39 K HA 0.421 4.809 4.320 0.114 0.000 0.248 39 K C -2.462 173.972 176.600 -0.277 0.000 0.969 39 K CA -2.197 53.939 56.287 -0.252 0.000 0.882 39 K CB 1.276 33.667 32.500 -0.181 0.000 1.080 39 K HN 0.372 nan 8.250 nan 0.000 0.441 40 P HA -0.113 nan 4.420 nan 0.000 0.264 40 P C -0.838 176.301 177.300 -0.269 0.000 1.173 40 P CA 0.901 63.860 63.100 -0.236 0.000 0.761 40 P CB 0.221 31.827 31.700 -0.157 0.000 0.794 41 D N 0.612 120.782 120.400 -0.382 0.000 3.082 41 D HA -0.150 4.559 4.640 0.114 0.000 0.216 41 D C -0.362 175.770 176.300 -0.281 0.000 1.114 41 D CA 0.682 54.490 54.000 -0.319 0.000 0.886 41 D CB -2.178 38.538 40.800 -0.141 0.000 1.096 41 D HN 0.626 nan 8.370 nan 0.000 0.431 42 H N -2.073 116.894 119.070 -0.172 0.000 2.677 42 H HA -0.207 4.416 4.556 0.111 0.000 0.321 42 H C 0.121 175.255 175.328 -0.324 0.000 1.171 42 H CA 0.910 56.799 56.048 -0.266 0.000 1.139 42 H CB -1.995 27.786 29.762 0.032 0.000 1.515 42 H HN 0.403 nan 8.280 nan 0.000 0.423 43 L N 1.148 122.140 121.223 -0.384 0.000 2.262 43 L HA 0.388 4.796 4.340 0.114 0.000 0.288 43 L C 0.460 177.083 176.870 -0.410 0.000 1.035 43 L CA -0.312 54.383 54.840 -0.242 0.000 0.820 43 L CB 0.483 42.461 42.059 -0.136 0.000 1.204 43 L HN -0.036 nan 8.230 nan 0.000 0.424 44 F N 1.077 121.030 119.950 0.005 0.000 2.422 44 F HA 0.533 5.129 4.527 0.114 0.000 0.333 44 F C 0.498 176.302 175.800 0.006 0.000 1.095 44 F CA -0.431 57.571 58.000 0.003 0.000 1.038 44 F CB 2.173 41.170 39.000 -0.005 0.000 1.156 44 F HN 0.257 nan 8.300 nan 0.000 0.483 45 T N 1.405 116.068 114.554 0.182 0.000 2.937 45 T HA 0.456 4.874 4.350 0.114 0.000 0.297 45 T C -0.064 174.716 174.700 0.133 0.000 0.991 45 T CA -0.933 61.232 62.100 0.110 0.000 0.990 45 T CB 1.473 70.355 68.868 0.023 0.000 0.991 45 T HN 0.869 nan 8.240 nan 0.000 0.440 46 G N 1.980 110.859 108.800 0.131 0.000 2.364 46 G HA2 0.485 4.513 3.960 0.114 0.000 0.267 46 G HA3 0.485 4.513 3.960 0.114 0.000 0.267 46 G C 0.573 175.538 174.900 0.109 0.000 1.233 46 G CA -0.393 44.796 45.100 0.148 0.000 0.885 46 G HN 0.760 nan 8.290 nan 0.000 0.490 47 L N 2.433 123.738 121.223 0.137 0.000 2.349 47 L HA 0.376 4.784 4.340 0.114 0.000 0.200 47 L C 0.364 177.306 176.870 0.120 0.000 1.064 47 L CA 0.436 55.309 54.840 0.054 0.000 0.821 47 L CB 0.059 42.104 42.059 -0.023 0.000 1.027 47 L HN 0.319 nan 8.230 nan 0.000 0.476 48 I N -0.323 120.383 120.570 0.227 0.000 2.619 48 I HA 0.499 4.737 4.170 0.114 0.000 0.292 48 I C -0.236 176.048 176.117 0.277 0.000 1.100 48 I CA -0.198 61.255 61.300 0.254 0.000 1.043 48 I CB 1.637 39.833 38.000 0.327 0.000 1.239 48 I HN -0.041 nan 8.210 nan 0.000 0.420 49 G N 1.869 110.803 108.800 0.223 0.000 2.569 49 G HA2 0.552 4.580 3.960 0.114 0.000 0.300 49 G HA3 0.552 4.580 3.960 0.114 0.000 0.300 49 G C 0.313 175.343 174.900 0.217 0.000 1.269 49 G CA -0.339 44.895 45.100 0.222 0.000 0.959 49 G HN 1.015 nan 8.290 nan 0.000 0.478 50 G N -0.385 108.566 108.800 0.252 0.000 2.395 50 G HA2 0.025 4.053 3.960 0.114 0.000 0.300 50 G HA3 0.025 4.053 3.960 0.114 0.000 0.300 50 G C 1.079 176.083 174.900 0.173 0.000 0.998 50 G CA 1.347 46.599 45.100 0.252 0.000 1.046 50 G HN 1.995 nan 8.290 nan 0.000 0.513 51 T N -1.703 112.969 114.554 0.198 0.000 12.788 51 T HA -0.381 4.037 4.350 0.114 0.000 0.415 51 T C 1.391 176.205 174.700 0.190 0.000 1.469 51 T CA 2.479 64.690 62.100 0.185 0.000 2.411 51 T CB -1.250 67.675 68.868 0.095 0.000 2.796 51 T HN 1.956 nan 8.240 nan 0.000 0.707 52 N N 0.205 118.990 118.700 0.142 0.000 2.217 52 N HA 0.267 5.075 4.740 0.114 0.000 0.239 52 N C -0.940 174.629 175.510 0.098 0.000 1.330 52 N CA -0.295 52.820 53.050 0.109 0.000 0.838 52 N CB 0.484 39.016 38.487 0.075 0.000 1.287 52 N HN 0.240 nan 8.380 nan 0.000 0.498 53 K N 1.267 121.736 120.400 0.116 0.000 2.240 53 K HA 0.293 4.681 4.320 0.114 0.000 0.271 53 K C -0.086 176.580 176.600 0.111 0.000 1.018 53 K CA -0.483 55.865 56.287 0.101 0.000 0.874 53 K CB 1.872 34.430 32.500 0.097 0.000 1.098 53 K HN 0.284 nan 8.250 nan 0.000 0.458 54 R N 2.105 122.662 120.500 0.096 0.000 2.438 54 R HA 0.486 4.894 4.340 0.114 0.000 0.287 54 R C -0.470 175.883 176.300 0.088 0.000 1.077 54 R CA -0.303 55.856 56.100 0.099 0.000 1.034 54 R CB 0.815 31.174 30.300 0.100 0.000 0.993 54 R HN 0.634 nan 8.270 nan 0.000 0.459 55 A N 5.672 128.545 122.820 0.088 0.000 2.407 55 A HA 0.359 4.747 4.320 0.114 0.000 0.248 55 A C -2.021 175.601 177.584 0.064 0.000 1.082 55 A CA -1.610 50.473 52.037 0.076 0.000 0.785 55 A CB -0.139 18.909 19.000 0.079 0.000 1.020 55 A HN 0.741 nan 8.150 nan 0.000 0.489 56 P HA 0.163 nan 4.420 nan 0.000 0.264 56 P C 1.054 178.383 177.300 0.048 0.000 1.183 56 P CA 1.647 64.776 63.100 0.049 0.000 0.763 56 P CB 0.570 32.295 31.700 0.042 0.000 0.807 57 G N 1.312 110.141 108.800 0.048 0.000 2.336 57 G HA2 -0.253 3.775 3.960 0.114 0.000 0.233 57 G HA3 -0.253 3.775 3.960 0.114 0.000 0.233 57 G C 0.074 175.009 174.900 0.059 0.000 1.053 57 G CA 0.063 45.192 45.100 0.048 0.000 0.625 57 G HN 0.573 nan 8.290 nan 0.000 0.511 58 V N 3.810 123.762 119.914 0.064 0.000 2.585 58 V HA 0.348 4.536 4.120 0.114 0.000 0.296 58 V C -1.122 175.057 176.094 0.142 0.000 1.035 58 V CA -0.630 61.718 62.300 0.080 0.000 1.084 58 V CB 0.807 32.659 31.823 0.047 0.000 0.953 58 V HN 0.269 nan 8.190 nan 0.000 0.483 59 P HA 0.036 nan 4.420 nan 0.000 0.265 59 P C 0.570 177.995 177.300 0.207 0.000 1.187 59 P CA 0.208 63.434 63.100 0.211 0.000 0.766 59 P CB 0.583 32.446 31.700 0.272 0.000 0.820 60 A N 4.274 127.155 122.820 0.101 0.000 2.125 60 A HA -0.201 4.187 4.320 0.114 0.000 0.219 60 A C 1.912 179.505 177.584 0.015 0.000 1.156 60 A CA 1.295 53.369 52.037 0.063 0.000 0.671 60 A CB -0.843 18.175 19.000 0.030 0.000 0.794 60 A HN 0.685 nan 8.150 nan 0.000 0.459 61 R N -1.665 118.803 120.500 -0.053 0.000 2.285 61 R HA 0.053 4.461 4.340 0.114 0.000 0.213 61 R C -0.569 175.519 176.300 -0.354 0.000 1.068 61 R CA 0.330 56.299 56.100 -0.218 0.000 1.004 61 R CB -0.452 29.667 30.300 -0.302 0.000 0.873 61 R HN 0.334 nan 8.270 nan 0.000 0.467 62 F N 1.687 121.610 119.950 -0.044 0.000 2.394 62 F HA 0.364 4.968 4.527 0.129 0.000 0.340 62 F C 0.495 176.254 175.800 -0.068 0.000 1.105 62 F CA -0.368 57.587 58.000 -0.075 0.000 1.124 62 F CB 1.712 40.685 39.000 -0.045 0.000 1.145 62 F HN 0.100 nan 8.300 nan 0.000 0.505 63 S N 0.952 116.684 115.700 0.054 0.000 2.596 63 S HA 0.914 5.452 4.470 0.114 0.000 0.270 63 S C -0.796 173.777 174.600 -0.045 0.000 1.155 63 S CA -0.820 57.392 58.200 0.020 0.000 0.827 63 S CB 1.631 64.830 63.200 -0.002 0.000 1.130 63 S HN 0.946 nan 8.310 nan 0.000 0.467 64 G N -0.008 108.790 108.800 -0.004 0.000 2.533 64 G HA2 0.816 4.844 3.960 0.114 0.000 0.304 64 G HA3 0.816 4.844 3.960 0.114 0.000 0.304 64 G C -0.635 174.292 174.900 0.046 0.000 1.263 64 G CA -0.308 44.795 45.100 0.005 0.000 0.964 64 G HN 1.820 nan 8.290 nan 0.000 0.479 65 S N -0.618 115.123 115.700 0.069 0.000 2.683 65 S HA 0.614 5.152 4.470 0.114 0.000 0.269 65 S C -1.422 173.231 174.600 0.088 0.000 1.165 65 S CA -0.938 57.300 58.200 0.064 0.000 0.840 65 S CB 0.686 63.903 63.200 0.028 0.000 1.169 65 S HN 0.642 nan 8.310 nan 0.000 0.490 66 L N 0.946 122.207 121.223 0.064 0.000 2.317 66 L HA 0.668 5.076 4.340 0.114 0.000 0.281 66 L C -0.995 175.902 176.870 0.046 0.000 1.024 66 L CA -0.820 54.058 54.840 0.064 0.000 0.810 66 L CB 1.319 43.406 42.059 0.046 0.000 1.240 66 L HN 0.603 nan 8.230 nan 0.000 0.427 67 I N 1.940 122.540 120.570 0.051 0.000 2.439 67 I HA 0.447 4.686 4.170 0.114 0.000 0.285 67 I C 0.907 177.046 176.117 0.036 0.000 1.021 67 I CA -0.344 60.977 61.300 0.036 0.000 1.091 67 I CB 1.604 39.623 38.000 0.033 0.000 1.242 67 I HN 0.856 nan 8.210 nan 0.000 0.439 68 G N 5.513 114.329 108.800 0.026 0.000 2.685 68 G HA2 -0.342 3.686 3.960 0.114 0.000 0.329 68 G HA3 -0.342 3.686 3.960 0.114 0.000 0.329 68 G C 0.499 175.416 174.900 0.027 0.000 1.271 68 G CA 0.768 45.882 45.100 0.024 0.000 1.003 68 G HN 0.632 nan 8.290 nan 0.000 0.549 69 D N 2.057 122.474 120.400 0.029 0.000 2.340 69 D HA 0.196 4.905 4.640 0.114 0.000 0.220 69 D C 1.474 177.797 176.300 0.039 0.000 1.039 69 D CA 0.474 54.492 54.000 0.029 0.000 0.866 69 D CB 0.092 40.907 40.800 0.025 0.000 0.913 69 D HN 0.444 nan 8.370 nan 0.000 0.523 70 R N -0.184 120.348 120.500 0.053 0.000 2.832 70 R HA 0.756 5.165 4.340 0.114 0.000 0.271 70 R C -0.376 175.988 176.300 0.106 0.000 0.996 70 R CA -0.955 55.191 56.100 0.077 0.000 0.977 70 R CB 1.682 32.036 30.300 0.089 0.000 1.168 70 R HN -0.142 nan 8.270 nan 0.000 0.482 71 A N 0.961 123.871 122.820 0.150 0.000 2.316 71 A HA 0.701 5.090 4.320 0.114 0.000 0.284 71 A C -0.580 177.219 177.584 0.358 0.000 1.115 71 A CA -0.335 51.847 52.037 0.243 0.000 0.812 71 A CB 0.847 20.007 19.000 0.267 0.000 1.064 71 A HN 0.742 nan 8.150 nan 0.000 0.489 72 A N 1.225 124.227 122.820 0.305 0.000 2.414 72 A HA 0.659 5.047 4.320 0.114 0.000 0.306 72 A C -1.150 176.354 177.584 -0.133 0.000 1.054 72 A CA -0.456 51.669 52.037 0.148 0.000 0.724 72 A CB 1.189 20.216 19.000 0.045 0.000 1.267 72 A HN 1.454 nan 8.150 nan 0.000 0.418 73 L N 1.701 122.566 121.223 -0.598 0.000 2.305 73 L HA 0.687 5.095 4.340 0.114 0.000 0.284 73 L C -0.344 176.253 176.870 -0.455 0.000 1.013 73 L CA 0.380 54.704 54.840 -0.860 0.000 0.819 73 L CB 1.819 42.852 42.059 -1.711 0.000 1.227 73 L HN 0.634 nan 8.230 nan 0.000 0.417 74 T N 6.506 120.887 114.554 -0.289 0.000 2.794 74 T HA 0.581 4.999 4.350 0.114 0.000 0.280 74 T C -0.147 174.409 174.700 -0.239 0.000 0.987 74 T CA -0.121 61.849 62.100 -0.217 0.000 0.993 74 T CB 0.726 69.506 68.868 -0.145 0.000 0.939 74 T HN 0.405 nan 8.240 nan 0.000 0.449 75 I N 3.246 123.645 120.570 -0.284 0.000 2.354 75 I HA 0.273 4.511 4.170 0.114 0.000 0.286 75 I C 0.224 176.169 176.117 -0.286 0.000 1.007 75 I CA -0.671 60.390 61.300 -0.400 0.000 1.167 75 I CB 1.343 39.060 38.000 -0.472 0.000 1.320 75 I HN 0.475 nan 8.210 nan 0.000 0.458 76 T N 4.408 118.801 114.554 -0.269 0.000 2.733 76 T HA 0.443 4.862 4.350 0.114 0.000 0.294 76 T C 0.690 175.281 174.700 -0.182 0.000 0.956 76 T CA -0.263 61.728 62.100 -0.182 0.000 0.987 76 T CB 1.171 69.958 68.868 -0.136 0.000 0.920 76 T HN 1.023 nan 8.240 nan 0.000 0.470 77 G N 2.811 111.525 108.800 -0.143 0.000 2.368 77 G HA2 0.044 4.073 3.960 0.114 0.000 0.290 77 G HA3 0.044 4.073 3.960 0.114 0.000 0.290 77 G C 0.227 175.041 174.900 -0.143 0.000 1.098 77 G CA -0.469 44.558 45.100 -0.122 0.000 1.073 77 G HN 1.184 nan 8.290 nan 0.000 0.511 78 A N 0.080 122.814 122.820 -0.144 0.000 2.561 78 A HA 0.519 4.907 4.320 0.114 0.000 0.234 78 A C 0.731 178.262 177.584 -0.089 0.000 1.055 78 A CA 0.863 52.819 52.037 -0.135 0.000 0.756 78 A CB 0.323 19.260 19.000 -0.105 0.000 0.986 78 A HN 0.778 nan 8.150 nan 0.000 0.505 79 Q N -0.172 119.587 119.800 -0.068 0.000 2.306 79 Q HA 0.403 4.811 4.340 0.114 0.000 0.269 79 Q C 1.423 177.411 176.000 -0.019 0.000 1.053 79 Q CA -0.035 55.745 55.803 -0.039 0.000 0.879 79 Q CB 1.415 30.138 28.738 -0.026 0.000 1.344 79 Q HN 0.915 nan 8.270 nan 0.000 0.464 80 T N -2.475 112.062 114.554 -0.028 0.000 2.833 80 T HA -0.194 4.224 4.350 0.114 0.000 0.269 80 T C 1.085 175.778 174.700 -0.012 0.000 1.054 80 T CA 1.782 63.861 62.100 -0.035 0.000 1.135 80 T CB -0.225 68.610 68.868 -0.056 0.000 0.869 80 T HN 0.729 nan 8.240 nan 0.000 0.466 81 E N 1.388 121.592 120.200 0.008 0.000 2.418 81 E HA -0.073 4.346 4.350 0.114 0.000 0.197 81 E C 1.052 177.703 176.600 0.084 0.000 1.026 81 E CA 0.795 57.213 56.400 0.029 0.000 0.862 81 E CB -0.288 29.432 29.700 0.033 0.000 0.799 81 E HN 0.484 nan 8.360 nan 0.000 0.518 82 D N 1.749 122.221 120.400 0.119 0.000 2.363 82 D HA -0.032 4.677 4.640 0.114 0.000 0.226 82 D C -0.220 176.225 176.300 0.242 0.000 1.020 82 D CA 0.425 54.571 54.000 0.243 0.000 0.892 82 D CB -0.114 40.811 40.800 0.209 0.000 0.900 82 D HN 0.355 nan 8.370 nan 0.000 0.531 83 E N 0.691 120.960 120.200 0.114 0.000 2.415 83 E HA 0.360 4.779 4.350 0.114 0.000 0.260 83 E C -0.007 176.614 176.600 0.035 0.000 1.016 83 E CA -0.010 56.438 56.400 0.080 0.000 0.924 83 E CB 0.736 30.439 29.700 0.005 0.000 0.961 83 E HN 0.124 nan 8.360 nan 0.000 0.459 84 A N 3.275 126.114 122.820 0.031 0.000 2.456 84 A HA 0.450 4.838 4.320 0.114 0.000 0.294 84 A C -1.471 176.005 177.584 -0.180 0.000 1.057 84 A CA -0.876 51.065 52.037 -0.160 0.000 0.623 84 A CB 0.708 19.466 19.000 -0.403 0.000 1.338 84 A HN 0.460 nan 8.150 nan 0.000 0.464 85 I N 0.687 121.089 120.570 -0.280 0.000 2.336 85 I HA 0.430 4.669 4.170 0.114 0.000 0.292 85 I C -1.320 174.541 176.117 -0.425 0.000 0.991 85 I CA -0.346 60.796 61.300 -0.263 0.000 1.227 85 I CB 1.121 38.999 38.000 -0.203 0.000 1.366 85 I HN 0.551 nan 8.210 nan 0.000 0.466 86 Y N 5.733 125.971 120.300 -0.102 0.000 2.342 86 Y HA 0.464 5.078 4.550 0.107 0.000 0.338 86 Y C -0.487 175.411 175.900 -0.004 0.000 0.965 86 Y CA -0.481 57.673 58.100 0.090 0.000 1.159 86 Y CB 0.984 39.570 38.460 0.211 0.000 1.157 86 Y HN 0.322 nan 8.280 nan 0.000 0.486 87 F N 2.296 122.475 119.950 0.382 0.000 2.436 87 F HA 0.435 5.029 4.527 0.112 0.000 0.340 87 F C 0.284 176.173 175.800 0.150 0.000 1.113 87 F CA -0.799 57.355 58.000 0.258 0.000 1.022 87 F CB 0.916 40.033 39.000 0.195 0.000 1.128 87 F HN 0.434 nan 8.300 nan 0.000 0.466 88 c N 3.371 121.952 118.600 -0.031 0.000 2.466 88 c HA 0.909 5.547 4.570 0.114 0.000 0.379 88 c C -0.094 173.848 174.090 -0.248 0.000 1.251 88 c CA -0.198 55.721 56.329 -0.683 0.000 2.263 88 c CB -0.466 41.550 42.510 -0.823 0.000 2.511 88 c HN 0.924 nan 8.230 nan 0.000 0.573 89 A N 5.555 128.125 122.820 -0.417 0.000 2.455 89 A HA 0.774 5.162 4.320 0.114 0.000 0.300 89 A C -1.443 175.889 177.584 -0.420 0.000 1.040 89 A CA -0.472 51.278 52.037 -0.478 0.000 0.697 89 A CB 0.864 19.336 19.000 -0.881 0.000 1.265 89 A HN 0.874 nan 8.150 nan 0.000 0.407 90 L N 0.822 121.823 121.223 -0.370 0.000 2.346 90 L HA 0.507 4.915 4.340 0.114 0.000 0.274 90 L C -1.122 175.597 176.870 -0.253 0.000 1.007 90 L CA -0.481 54.234 54.840 -0.207 0.000 0.818 90 L CB 1.771 43.770 42.059 -0.100 0.000 1.284 90 L HN 0.828 nan 8.230 nan 0.000 0.424 91 W N 2.706 123.982 121.300 -0.040 0.000 2.335 91 W HA 0.296 4.972 4.660 0.027 0.000 0.306 91 W C 0.507 177.012 176.519 -0.025 0.000 1.216 91 W CA -0.140 57.189 57.345 -0.026 0.000 1.237 91 W CB 0.635 30.118 29.460 0.039 0.000 1.243 91 W HN 0.409 nan 8.180 nan 0.000 0.493 92 N N 3.517 122.293 118.700 0.127 0.000 2.664 92 N HA 0.208 5.016 4.740 0.114 0.000 0.257 92 N C -0.257 175.176 175.510 -0.128 0.000 1.108 92 N CA 0.192 53.253 53.050 0.017 0.000 0.822 92 N CB 0.601 39.085 38.487 -0.005 0.000 1.199 92 N HN 0.560 nan 8.380 nan 0.000 0.529 93 S N 2.686 118.359 115.700 -0.044 0.000 4.074 93 S HA -0.280 4.258 4.470 0.114 0.000 0.626 93 S C 0.188 174.739 174.600 -0.081 0.000 1.989 93 S CA 1.138 59.280 58.200 -0.098 0.000 4.158 93 S CB -0.875 62.215 63.200 -0.184 0.000 0.211 93 S HN 0.860 nan 8.310 nan 0.000 0.599 94 N N 3.681 122.271 118.700 -0.185 0.000 2.455 94 N HA 0.282 5.091 4.740 0.114 0.000 0.258 94 N C -0.072 175.475 175.510 0.061 0.000 1.158 94 N CA 0.076 53.116 53.050 -0.017 0.000 0.893 94 N CB -0.188 38.316 38.487 0.029 0.000 1.173 94 N HN 0.771 nan 8.380 nan 0.000 0.503 95 H N -2.193 116.983 119.070 0.177 0.000 3.064 95 H HA 0.322 4.944 4.556 0.110 0.000 0.352 95 H C -1.559 173.675 175.328 -0.156 0.000 1.260 95 H CA -1.101 54.975 56.048 0.047 0.000 1.160 95 H CB 0.826 30.573 29.762 -0.025 0.000 1.879 95 H HN -0.080 nan 8.280 nan 0.000 0.544 96 L N 1.798 122.793 121.223 -0.380 0.000 2.312 96 L HA 0.430 4.838 4.340 0.114 0.000 0.281 96 L C -0.837 175.738 176.870 -0.492 0.000 1.070 96 L CA -0.478 53.852 54.840 -0.851 0.000 0.805 96 L CB 1.322 42.571 42.059 -1.350 0.000 1.174 96 L HN 0.526 nan 8.230 nan 0.000 0.434 97 V N 5.691 125.323 119.914 -0.471 0.000 2.443 97 V HA 0.369 4.557 4.120 0.114 0.000 0.293 97 V C -0.312 175.584 176.094 -0.331 0.000 1.021 97 V CA -0.595 61.539 62.300 -0.277 0.000 0.848 97 V CB 1.119 32.878 31.823 -0.106 0.000 0.998 97 V HN 0.489 nan 8.190 nan 0.000 0.424 98 F N 2.577 122.442 119.950 -0.142 0.000 2.418 98 F HA 0.575 5.162 4.527 0.100 0.000 0.341 98 F C 1.383 177.174 175.800 -0.015 0.000 1.120 98 F CA 0.526 58.472 58.000 -0.091 0.000 1.232 98 F CB 0.826 39.767 39.000 -0.098 0.000 1.175 98 F HN 0.588 nan 8.300 nan 0.000 0.569 99 G N 0.780 109.716 108.800 0.228 0.000 2.651 99 G HA2 0.356 4.384 3.960 0.114 0.000 0.260 99 G HA3 0.356 4.384 3.960 0.114 0.000 0.260 99 G C 1.020 176.092 174.900 0.286 0.000 1.216 99 G CA -0.290 44.915 45.100 0.174 0.000 0.913 99 G HN 0.922 nan 8.290 nan 0.000 0.535 100 G N -1.429 107.483 108.800 0.186 0.000 2.744 100 G HA2 0.470 4.498 3.960 0.114 0.000 0.211 100 G HA3 0.470 4.498 3.960 0.114 0.000 0.211 100 G C 0.987 175.947 174.900 0.099 0.000 1.143 100 G CA 0.947 46.161 45.100 0.189 0.000 0.788 100 G HN 1.974 nan 8.290 nan 0.000 0.534 101 G N -1.648 107.110 108.800 -0.070 0.000 2.719 101 G HA2 0.099 4.127 3.960 0.114 0.000 0.686 101 G HA3 0.099 4.127 3.960 0.114 0.000 0.686 101 G C -0.542 174.227 174.900 -0.219 0.000 1.201 101 G CA -0.362 44.412 45.100 -0.544 0.000 0.768 101 G HN 0.575 nan 8.290 nan 0.000 0.629 102 T N 1.909 116.380 114.554 -0.139 0.000 2.809 102 T HA 0.509 4.927 4.350 0.114 0.000 0.284 102 T C 0.319 175.046 174.700 0.046 0.000 0.992 102 T CA -0.550 61.562 62.100 0.021 0.000 0.957 102 T CB 1.542 70.491 68.868 0.135 0.000 0.942 102 T HN 0.688 nan 8.240 nan 0.000 0.439 103 K N 3.118 123.540 120.400 0.036 0.000 2.316 103 K HA 0.417 4.805 4.320 0.114 0.000 0.289 103 K C -0.764 175.907 176.600 0.119 0.000 1.070 103 K CA -0.659 55.665 56.287 0.060 0.000 0.928 103 K CB 0.296 32.824 32.500 0.046 0.000 1.039 103 K HN 0.316 nan 8.250 nan 0.000 0.480 104 L N 4.514 125.843 121.223 0.177 0.000 2.276 104 L HA 0.307 4.715 4.340 0.114 0.000 0.286 104 L C -0.635 176.322 176.870 0.146 0.000 1.024 104 L CA 0.046 54.993 54.840 0.178 0.000 0.826 104 L CB 1.169 43.385 42.059 0.261 0.000 1.211 104 L HN 0.670 nan 8.230 nan 0.000 0.422 105 E N 5.005 125.285 120.200 0.133 0.000 2.216 105 E HA 0.356 4.775 4.350 0.114 0.000 0.279 105 E C -1.128 175.538 176.600 0.111 0.000 0.997 105 E CA -0.807 55.685 56.400 0.153 0.000 0.817 105 E CB 1.073 30.906 29.700 0.221 0.000 1.096 105 E HN 0.500 nan 8.360 nan 0.000 0.393 106 I N 4.260 124.872 120.570 0.069 0.000 2.339 106 I HA 0.232 4.470 4.170 0.114 0.000 0.290 106 I C 0.399 176.480 176.117 -0.059 0.000 0.994 106 I CA -0.526 60.774 61.300 0.000 0.000 1.191 106 I CB 1.023 38.998 38.000 -0.041 0.000 1.343 106 I HN 0.550 nan 8.210 nan 0.000 0.458 107 K N 6.662 127.033 120.400 -0.049 0.000 2.237 107 K HA 0.456 4.845 4.320 0.114 0.000 0.270 107 K C -0.225 176.197 176.600 -0.296 0.000 1.015 107 K CA -0.283 55.937 56.287 -0.112 0.000 0.949 107 K CB 1.003 33.522 32.500 0.032 0.000 0.976 107 K HN 0.760 nan 8.250 nan 0.000 0.472 108 R N -0.336 119.840 120.500 -0.539 0.000 2.795 108 R HA 0.287 4.695 4.340 0.114 0.000 0.268 108 R C -1.078 175.101 176.300 -0.202 0.000 1.041 108 R CA -0.928 54.939 56.100 -0.389 0.000 0.927 108 R CB 0.073 30.099 30.300 -0.457 0.000 1.235 108 R HN 0.589 nan 8.270 nan 0.000 0.463 109 T N -0.912 113.595 114.554 -0.078 0.000 2.903 109 T HA 0.246 4.664 4.350 0.114 0.000 0.314 109 T C 0.624 175.404 174.700 0.133 0.000 1.078 109 T CA -0.763 61.357 62.100 0.033 0.000 1.114 109 T CB 0.590 69.473 68.868 0.025 0.000 0.987 109 T HN 0.352 nan 8.240 nan 0.000 0.548 110 V N 1.951 121.982 119.914 0.195 0.000 2.763 110 V HA 0.449 4.637 4.120 0.114 0.000 0.306 110 V C 0.741 176.978 176.094 0.238 0.000 1.059 110 V CA 0.226 62.695 62.300 0.282 0.000 1.138 110 V CB 0.067 32.014 31.823 0.207 0.000 0.940 110 V HN 1.283 nan 8.190 nan 0.000 0.489 111 A N 4.256 127.262 122.820 0.310 0.000 2.408 111 A HA 0.823 5.211 4.320 0.114 0.000 0.295 111 A C -0.182 177.526 177.584 0.207 0.000 1.040 111 A CA -0.176 51.990 52.037 0.216 0.000 0.707 111 A CB 1.358 20.465 19.000 0.178 0.000 1.235 111 A HN 1.318 nan 8.150 nan 0.000 0.418 112 A N 3.988 126.878 122.820 0.118 0.000 2.354 112 A HA 0.761 5.149 4.320 0.114 0.000 0.269 112 A C -2.277 175.283 177.584 -0.040 0.000 1.109 112 A CA -1.419 50.625 52.037 0.012 0.000 0.800 112 A CB -0.236 18.785 19.000 0.035 0.000 1.045 112 A HN 0.601 nan 8.150 nan 0.000 0.489 113 P HA 0.154 nan 4.420 nan 0.000 0.271 113 P C -0.401 176.863 177.300 -0.060 0.000 1.216 113 P CA -0.040 63.021 63.100 -0.064 0.000 0.776 113 P CB 0.779 32.282 31.700 -0.329 0.000 0.881 114 S N 1.025 116.730 115.700 0.008 0.000 2.545 114 S HA 0.309 4.847 4.470 0.114 0.000 0.275 114 S C 0.217 174.702 174.600 -0.191 0.000 1.299 114 S CA -0.503 57.625 58.200 -0.120 0.000 1.048 114 S CB 0.416 63.617 63.200 0.001 0.000 0.938 114 S HN 0.221 nan 8.310 nan 0.000 0.496 115 V N 4.146 123.787 119.914 -0.454 0.000 2.555 115 V HA 0.635 4.823 4.120 0.114 0.000 0.302 115 V C -0.945 174.777 176.094 -0.620 0.000 1.038 115 V CA -0.614 61.480 62.300 -0.344 0.000 0.887 115 V CB 0.936 32.609 31.823 -0.250 0.000 0.991 115 V HN 0.778 nan 8.190 nan 0.000 0.434 116 F N 3.910 123.807 119.950 -0.088 0.000 2.588 116 F HA 0.684 5.279 4.527 0.114 0.000 0.310 116 F C -0.343 175.299 175.800 -0.263 0.000 1.082 116 F CA -0.615 57.253 58.000 -0.219 0.000 0.929 116 F CB 2.063 40.887 39.000 -0.294 0.000 1.254 116 F HN 0.344 nan 8.300 nan 0.000 0.455 117 I N 2.398 122.875 120.570 -0.155 0.000 2.509 117 I HA 0.614 4.853 4.170 0.114 0.000 0.293 117 I C -1.800 174.191 176.117 -0.209 0.000 1.020 117 I CA -0.650 60.649 61.300 -0.002 0.000 1.088 117 I CB 1.378 39.496 38.000 0.198 0.000 1.267 117 I HN 0.469 nan 8.210 nan 0.000 0.430 118 F N 7.805 127.908 119.950 0.254 0.000 2.518 118 F HA 0.572 5.167 4.527 0.114 0.000 0.323 118 F C -2.193 173.612 175.800 0.009 0.000 1.129 118 F CA -2.098 55.950 58.000 0.080 0.000 0.920 118 F CB 1.440 40.470 39.000 0.051 0.000 1.160 118 F HN 0.260 nan 8.300 nan 0.000 0.440 119 P HA 0.198 nan 4.420 nan 0.000 0.274 119 P C -2.631 174.573 177.300 -0.160 0.000 1.256 119 P CA -1.492 61.386 63.100 -0.370 0.000 0.795 119 P CB 0.033 31.189 31.700 -0.906 0.000 1.038 120 P HA 0.014 nan 4.420 nan 0.000 0.269 120 P C 0.069 177.265 177.300 -0.174 0.000 1.215 120 P CA 0.185 63.136 63.100 -0.248 0.000 0.780 120 P CB 0.216 31.639 31.700 -0.461 0.000 0.898 121 S N 0.677 116.301 115.700 -0.126 0.000 2.614 121 S HA 0.123 4.661 4.470 0.114 0.000 0.265 121 S C 0.879 175.434 174.600 -0.075 0.000 1.303 121 S CA -0.492 57.656 58.200 -0.087 0.000 1.000 121 S CB 0.396 63.552 63.200 -0.073 0.000 0.935 121 S HN 0.355 nan 8.310 nan 0.000 0.551 122 D N 1.062 121.435 120.400 -0.045 0.000 2.178 122 D HA -0.087 4.621 4.640 0.114 0.000 0.201 122 D C 1.749 178.031 176.300 -0.030 0.000 0.980 122 D CA 1.403 55.388 54.000 -0.026 0.000 0.842 122 D CB -0.273 40.519 40.800 -0.012 0.000 0.948 122 D HN 0.765 nan 8.370 nan 0.000 0.472 123 E N 0.566 120.743 120.200 -0.037 0.000 2.051 123 E HA -0.207 4.212 4.350 0.114 0.000 0.192 123 E C 2.073 178.647 176.600 -0.043 0.000 0.991 123 E CA 0.854 57.232 56.400 -0.036 0.000 0.799 123 E CB -0.099 29.578 29.700 -0.038 0.000 0.748 123 E HN 0.299 nan 8.360 nan 0.000 0.449 124 Q N 0.645 120.409 119.800 -0.061 0.000 2.124 124 Q HA -0.166 4.242 4.340 0.114 0.000 0.202 124 Q C 2.198 178.159 176.000 -0.065 0.000 0.977 124 Q CA 0.982 56.743 55.803 -0.071 0.000 0.850 124 Q CB -0.003 28.676 28.738 -0.099 0.000 0.901 124 Q HN 0.307 nan 8.270 nan 0.000 0.429 125 L N 0.480 121.664 121.223 -0.065 0.000 2.083 125 L HA -0.199 4.209 4.340 0.114 0.000 0.209 125 L C 2.473 179.336 176.870 -0.013 0.000 1.083 125 L CA 1.196 56.013 54.840 -0.039 0.000 0.752 125 L CB -0.341 41.710 42.059 -0.013 0.000 0.899 125 L HN 0.156 nan 8.230 nan 0.000 0.433 126 K N -0.300 120.092 120.400 -0.014 0.000 2.127 126 K HA -0.184 4.205 4.320 0.114 0.000 0.208 126 K C 2.066 178.660 176.600 -0.010 0.000 1.047 126 K CA 1.768 58.050 56.287 -0.008 0.000 0.927 126 K CB -0.100 32.393 32.500 -0.012 0.000 0.716 126 K HN 0.211 nan 8.250 nan 0.000 0.450 127 S N -1.372 114.317 115.700 -0.018 0.000 2.528 127 S HA 0.076 4.614 4.470 0.114 0.000 0.219 127 S C 1.180 175.772 174.600 -0.015 0.000 0.985 127 S CA 0.676 58.865 58.200 -0.018 0.000 0.914 127 S CB 0.818 64.002 63.200 -0.027 0.000 0.776 127 S HN 0.619 nan 8.310 nan 0.000 0.526 128 G N 0.810 109.603 108.800 -0.012 0.000 2.195 128 G HA2 -0.199 3.829 3.960 0.114 0.000 0.224 128 G HA3 -0.199 3.829 3.960 0.114 0.000 0.224 128 G C 0.181 175.075 174.900 -0.009 0.000 0.990 128 G CA 0.197 45.295 45.100 -0.003 0.000 0.639 128 G HN 0.482 nan 8.290 nan 0.000 0.514 129 T N 0.133 114.668 114.554 -0.031 0.000 2.930 129 T HA 0.825 5.243 4.350 0.114 0.000 0.290 129 T C -0.273 174.368 174.700 -0.099 0.000 1.052 129 T CA 0.308 62.379 62.100 -0.048 0.000 1.017 129 T CB 2.094 70.933 68.868 -0.049 0.000 1.137 129 T HN 1.524 nan 8.240 nan 0.000 0.511 130 A N 1.284 124.021 122.820 -0.139 0.000 2.381 130 A HA 0.723 5.111 4.320 0.114 0.000 0.299 130 A C -0.518 176.914 177.584 -0.254 0.000 1.049 130 A CA -0.674 51.193 52.037 -0.283 0.000 0.715 130 A CB 1.246 19.955 19.000 -0.485 0.000 1.222 130 A HN 0.616 nan 8.150 nan 0.000 0.428 131 S N 0.962 116.515 115.700 -0.245 0.000 2.478 131 S HA 0.584 5.123 4.470 0.114 0.000 0.312 131 S C -0.317 174.178 174.600 -0.175 0.000 1.094 131 S CA -0.486 57.602 58.200 -0.187 0.000 1.081 131 S CB 1.453 64.580 63.200 -0.121 0.000 1.007 131 S HN 0.644 nan 8.310 nan 0.000 0.475 132 V N 3.738 123.545 119.914 -0.178 0.000 2.427 132 V HA 0.515 4.703 4.120 0.114 0.000 0.286 132 V C -0.175 175.993 176.094 0.123 0.000 1.034 132 V CA -0.655 61.636 62.300 -0.015 0.000 0.893 132 V CB 1.493 33.300 31.823 -0.026 0.000 0.982 132 V HN 0.640 nan 8.190 nan 0.000 0.452 133 V N 3.680 123.827 119.914 0.388 0.000 2.513 133 V HA 0.433 4.621 4.120 0.114 0.000 0.299 133 V C -0.244 176.272 176.094 0.703 0.000 1.035 133 V CA -0.466 62.133 62.300 0.498 0.000 0.889 133 V CB 1.865 33.895 31.823 0.344 0.000 0.988 133 V HN 1.027 nan 8.190 nan 0.000 0.440 134 c N 6.561 125.543 118.600 0.636 0.000 2.345 134 c HA 0.774 5.412 4.570 0.114 0.000 0.323 134 c C -0.603 173.670 174.090 0.305 0.000 1.276 134 c CA -0.631 55.904 56.329 0.342 0.000 1.543 134 c CB 0.523 42.986 42.510 -0.077 0.000 2.211 134 c HN 0.822 nan 8.230 nan 0.000 0.493 135 L N 6.795 128.214 121.223 0.327 0.000 2.313 135 L HA 0.756 5.165 4.340 0.114 0.000 0.283 135 L C -1.242 175.798 176.870 0.283 0.000 1.013 135 L CA -0.111 54.938 54.840 0.349 0.000 0.816 135 L CB 1.275 43.624 42.059 0.484 0.000 1.236 135 L HN 0.557 nan 8.230 nan 0.000 0.419 136 L N 5.790 127.156 121.223 0.238 0.000 2.294 136 L HA 0.496 4.904 4.340 0.114 0.000 0.283 136 L C -0.062 177.047 176.870 0.399 0.000 1.015 136 L CA 0.043 55.002 54.840 0.198 0.000 0.831 136 L CB 1.067 43.115 42.059 -0.017 0.000 1.217 136 L HN 0.641 nan 8.230 nan 0.000 0.420 137 N N 3.200 122.121 118.700 0.368 0.000 2.400 137 N HA 0.230 5.038 4.740 0.114 0.000 0.288 137 N C -0.685 175.006 175.510 0.302 0.000 1.024 137 N CA -0.476 52.774 53.050 0.334 0.000 0.894 137 N CB 0.832 39.528 38.487 0.348 0.000 1.173 137 N HN 0.532 nan 8.380 nan 0.000 0.487 138 N N 2.078 120.878 118.700 0.167 0.000 2.671 138 N HA -0.212 4.596 4.740 0.114 0.000 0.261 138 N C -1.279 174.312 175.510 0.135 0.000 1.053 138 N CA 0.994 54.083 53.050 0.066 0.000 0.732 138 N CB -1.527 37.002 38.487 0.070 0.000 0.887 138 N HN 0.443 nan 8.380 nan 0.000 0.546 139 F N -1.543 118.452 119.950 0.076 0.000 2.594 139 F HA 0.853 5.449 4.527 0.115 0.000 0.335 139 F C -0.321 175.643 175.800 0.274 0.000 1.058 139 F CA -1.438 56.586 58.000 0.041 0.000 0.981 139 F CB 1.359 40.208 39.000 -0.253 0.000 1.289 139 F HN 0.043 nan 8.300 nan 0.000 0.490 140 Y N 1.710 122.248 120.300 0.398 0.000 2.480 140 Y HA 0.493 5.111 4.550 0.113 0.000 0.329 140 Y C -2.959 173.234 175.900 0.489 0.000 1.127 140 Y CA -2.135 56.217 58.100 0.419 0.000 1.037 140 Y CB 2.370 40.961 38.460 0.218 0.000 1.320 140 Y HN 0.512 nan 8.280 nan 0.000 0.446 141 P HA 0.219 nan 4.420 nan 0.000 0.297 141 P C 0.179 177.433 177.300 -0.078 0.000 1.303 141 P CA -0.078 62.528 63.100 -0.823 0.000 0.753 141 P CB 1.182 32.500 31.700 -0.638 0.000 1.281 142 R N -0.416 119.885 120.500 -0.332 0.000 2.092 142 R HA -0.050 4.358 4.340 0.114 0.000 0.231 142 R C 0.764 177.081 176.300 0.028 0.000 1.119 142 R CA 0.875 56.747 56.100 -0.381 0.000 0.970 142 R CB -0.215 29.583 30.300 -0.835 0.000 0.864 142 R HN 0.529 nan 8.270 nan 0.000 0.440 143 E N 0.207 120.377 120.200 -0.050 0.000 2.415 143 E HA 0.142 4.561 4.350 0.114 0.000 0.260 143 E C -1.397 175.212 176.600 0.015 0.000 1.016 143 E CA -0.037 56.338 56.400 -0.042 0.000 0.924 143 E CB 0.825 30.462 29.700 -0.104 0.000 0.961 143 E HN 0.331 nan 8.360 nan 0.000 0.459 144 A N 4.644 127.464 122.820 -0.001 0.000 2.517 144 A HA 0.367 4.755 4.320 0.114 0.000 0.297 144 A C -1.165 176.374 177.584 -0.075 0.000 1.050 144 A CA -0.796 51.207 52.037 -0.056 0.000 0.694 144 A CB 1.410 20.255 19.000 -0.259 0.000 1.277 144 A HN 0.538 nan 8.150 nan 0.000 0.400 145 K N 1.794 122.141 120.400 -0.088 0.000 2.185 145 K HA 0.692 5.080 4.320 0.114 0.000 0.269 145 K C -1.402 175.129 176.600 -0.115 0.000 0.987 145 K CA -0.394 55.846 56.287 -0.079 0.000 0.865 145 K CB 1.495 33.955 32.500 -0.067 0.000 1.090 145 K HN 0.458 nan 8.250 nan 0.000 0.450 146 V N 4.500 124.349 119.914 -0.108 0.000 2.448 146 V HA 0.298 4.486 4.120 0.114 0.000 0.295 146 V C -0.778 175.219 176.094 -0.162 0.000 1.025 146 V CA -0.744 61.446 62.300 -0.184 0.000 0.859 146 V CB 1.615 33.320 31.823 -0.197 0.000 0.988 146 V HN 0.825 nan 8.190 nan 0.000 0.431 147 Q N 2.978 122.650 119.800 -0.213 0.000 2.340 147 Q HA 0.448 4.856 4.340 0.114 0.000 0.268 147 Q C -1.618 174.268 176.000 -0.190 0.000 1.031 147 Q CA -0.454 55.276 55.803 -0.122 0.000 0.804 147 Q CB 2.631 31.330 28.738 -0.064 0.000 1.286 147 Q HN 0.719 nan 8.270 nan 0.000 0.448 148 W N 2.441 123.741 121.300 -0.001 0.000 2.390 148 W HA 0.418 5.146 4.660 0.113 0.000 0.312 148 W C -0.129 176.373 176.519 -0.029 0.000 1.123 148 W CA -0.401 56.946 57.345 0.004 0.000 1.202 148 W CB 1.121 30.602 29.460 0.034 0.000 1.251 148 W HN 0.232 nan 8.180 nan 0.000 0.511 149 K N 2.198 122.720 120.400 0.202 0.000 2.324 149 K HA 0.675 5.064 4.320 0.114 0.000 0.253 149 K C -1.340 175.234 176.600 -0.043 0.000 0.932 149 K CA -1.060 55.252 56.287 0.043 0.000 0.799 149 K CB 2.547 35.031 32.500 -0.027 0.000 1.154 149 K HN 0.127 nan 8.250 nan 0.000 0.425 150 V N 2.972 122.775 119.914 -0.184 0.000 2.443 150 V HA 0.107 4.295 4.120 0.114 0.000 0.293 150 V C -0.536 175.288 176.094 -0.451 0.000 1.021 150 V CA -0.668 61.358 62.300 -0.457 0.000 0.848 150 V CB 1.359 32.889 31.823 -0.488 0.000 0.998 150 V HN 0.867 nan 8.190 nan 0.000 0.424 151 D N 4.476 124.622 120.400 -0.422 0.000 2.701 151 D HA -0.203 4.505 4.640 0.114 0.000 0.235 151 D C 0.964 177.161 176.300 -0.170 0.000 1.155 151 D CA 1.271 55.125 54.000 -0.243 0.000 0.649 151 D CB -0.733 39.970 40.800 -0.162 0.000 1.050 151 D HN 0.821 nan 8.370 nan 0.000 0.425 152 N N -2.960 115.646 118.700 -0.157 0.000 2.909 152 N HA -0.220 4.589 4.740 0.114 0.000 0.242 152 N C -0.032 175.423 175.510 -0.092 0.000 0.975 152 N CA 1.323 54.310 53.050 -0.104 0.000 0.921 152 N CB -1.222 37.219 38.487 -0.078 0.000 1.112 152 N HN 0.582 nan 8.380 nan 0.000 0.581 153 A N 0.526 123.273 122.820 -0.121 0.000 2.274 153 A HA 0.588 4.976 4.320 0.114 0.000 0.309 153 A C 0.345 177.891 177.584 -0.063 0.000 1.226 153 A CA -0.414 51.566 52.037 -0.096 0.000 0.853 153 A CB 0.500 19.422 19.000 -0.129 0.000 1.146 153 A HN 0.169 nan 8.150 nan 0.000 0.518 154 L N 2.912 124.117 121.223 -0.030 0.000 2.477 154 L HA 0.087 4.495 4.340 0.114 0.000 0.272 154 L C 0.565 177.447 176.870 0.019 0.000 1.157 154 L CA 0.804 55.647 54.840 0.004 0.000 0.889 154 L CB 0.301 42.361 42.059 0.002 0.000 1.158 154 L HN 0.619 nan 8.230 nan 0.000 0.473 155 Q N 2.157 121.996 119.800 0.065 0.000 2.259 155 Q HA 0.464 4.872 4.340 0.114 0.000 0.246 155 Q C -0.444 175.600 176.000 0.073 0.000 0.920 155 Q CA -0.157 55.687 55.803 0.069 0.000 0.895 155 Q CB 1.765 30.572 28.738 0.115 0.000 1.220 155 Q HN 0.556 nan 8.270 nan 0.000 0.439 156 S N -0.703 115.025 115.700 0.046 0.000 2.614 156 S HA 0.536 5.074 4.470 0.114 0.000 0.275 156 S C 0.116 174.735 174.600 0.032 0.000 1.161 156 S CA 0.250 58.477 58.200 0.044 0.000 0.969 156 S CB 0.978 64.197 63.200 0.031 0.000 1.059 156 S HN 0.849 nan 8.310 nan 0.000 0.482 157 G N 3.464 112.286 108.800 0.037 0.000 2.143 157 G HA2 -0.230 3.798 3.960 0.114 0.000 0.248 157 G HA3 -0.230 3.798 3.960 0.114 0.000 0.248 157 G C -0.034 174.874 174.900 0.013 0.000 0.991 157 G CA 0.489 45.604 45.100 0.026 0.000 0.689 157 G HN 0.994 nan 8.290 nan 0.000 0.522 158 N N -0.518 118.184 118.700 0.004 0.000 2.387 158 N HA 0.355 5.164 4.740 0.114 0.000 0.259 158 N C 0.028 175.496 175.510 -0.070 0.000 1.369 158 N CA 0.507 53.540 53.050 -0.029 0.000 0.867 158 N CB 0.188 38.653 38.487 -0.037 0.000 1.341 158 N HN 0.953 nan 8.380 nan 0.000 0.495 159 S N -0.996 114.693 115.700 -0.019 0.000 2.569 159 S HA 0.682 5.221 4.470 0.114 0.000 0.280 159 S C -0.932 173.708 174.600 0.067 0.000 1.111 159 S CA -0.588 57.608 58.200 -0.007 0.000 0.887 159 S CB 2.683 65.921 63.200 0.062 0.000 1.095 159 S HN 0.133 nan 8.310 nan 0.000 0.476 160 Q N 0.289 120.143 119.800 0.089 0.000 2.421 160 Q HA 0.564 4.972 4.340 0.114 0.000 0.280 160 Q C -1.442 174.639 176.000 0.136 0.000 1.085 160 Q CA -0.699 55.160 55.803 0.095 0.000 0.807 160 Q CB 2.594 31.367 28.738 0.058 0.000 1.405 160 Q HN 0.891 nan 8.270 nan 0.000 0.419 161 E N -0.089 120.182 120.200 0.120 0.000 2.429 161 E HA 0.781 5.200 4.350 0.114 0.000 0.276 161 E C -1.478 175.184 176.600 0.104 0.000 0.953 161 E CA -0.753 55.727 56.400 0.132 0.000 0.787 161 E CB 2.445 32.228 29.700 0.139 0.000 1.307 161 E HN 0.324 nan 8.360 nan 0.000 0.458 162 S N 0.527 116.294 115.700 0.111 0.000 2.533 162 S HA 0.522 5.060 4.470 0.114 0.000 0.271 162 S C -1.733 172.935 174.600 0.114 0.000 1.143 162 S CA -0.586 57.672 58.200 0.096 0.000 0.891 162 S CB 1.780 65.031 63.200 0.084 0.000 1.105 162 S HN 0.422 nan 8.310 nan 0.000 0.468 163 V N 3.247 123.223 119.914 0.103 0.000 2.656 163 V HA 0.572 4.761 4.120 0.114 0.000 0.307 163 V C 0.491 176.648 176.094 0.106 0.000 1.051 163 V CA -0.795 61.579 62.300 0.122 0.000 0.893 163 V CB 2.036 33.926 31.823 0.112 0.000 0.999 163 V HN 1.030 nan 8.190 nan 0.000 0.426 164 T N 0.954 115.572 114.554 0.107 0.000 2.813 164 T HA 0.334 4.753 4.350 0.114 0.000 0.297 164 T C 0.086 174.855 174.700 0.116 0.000 1.036 164 T CA -0.614 61.529 62.100 0.073 0.000 1.044 164 T CB 0.744 69.628 68.868 0.027 0.000 0.993 164 T HN 0.580 nan 8.240 nan 0.000 0.535 165 E N 0.964 121.196 120.200 0.052 0.000 2.422 165 E HA 0.022 4.440 4.350 0.114 0.000 0.260 165 E C 0.354 176.917 176.600 -0.061 0.000 1.108 165 E CA -0.110 56.318 56.400 0.047 0.000 0.943 165 E CB 0.383 30.072 29.700 -0.018 0.000 0.961 165 E HN 0.730 nan 8.360 nan 0.000 0.443 166 Q N 1.624 121.334 119.800 -0.150 0.000 2.286 166 Q HA -0.107 4.301 4.340 0.114 0.000 0.290 166 Q C -0.122 175.714 176.000 -0.273 0.000 1.049 166 Q CA 0.340 55.857 55.803 -0.477 0.000 0.923 166 Q CB 0.482 28.968 28.738 -0.419 0.000 1.183 166 Q HN 0.345 nan 8.270 nan 0.000 0.383 167 D N 1.648 121.874 120.400 -0.290 0.000 2.425 167 D HA -0.044 4.664 4.640 0.114 0.000 0.247 167 D C 0.698 176.913 176.300 -0.142 0.000 1.147 167 D CA 0.251 54.145 54.000 -0.177 0.000 0.879 167 D CB 0.973 41.676 40.800 -0.162 0.000 1.179 167 D HN 0.716 nan 8.370 nan 0.000 0.456 168 S N 3.225 118.865 115.700 -0.100 0.000 2.515 168 S HA -0.084 4.455 4.470 0.114 0.000 0.231 168 S C 1.406 175.967 174.600 -0.065 0.000 0.987 168 S CA 0.606 58.762 58.200 -0.073 0.000 0.936 168 S CB 0.336 63.504 63.200 -0.053 0.000 0.766 168 S HN 0.419 nan 8.310 nan 0.000 0.528 169 K N 1.260 121.618 120.400 -0.070 0.000 2.225 169 K HA 0.090 4.479 4.320 0.114 0.000 0.204 169 K C 1.262 177.820 176.600 -0.071 0.000 1.047 169 K CA 1.094 57.345 56.287 -0.059 0.000 0.970 169 K CB 0.086 32.559 32.500 -0.046 0.000 0.939 169 K HN 0.496 nan 8.250 nan 0.000 0.472 170 D N -1.125 119.225 120.400 -0.084 0.000 2.369 170 D HA 0.070 4.779 4.640 0.114 0.000 0.211 170 D C -0.225 175.995 176.300 -0.133 0.000 1.077 170 D CA 0.106 54.053 54.000 -0.089 0.000 0.842 170 D CB 0.526 41.289 40.800 -0.063 0.000 0.947 170 D HN -0.047 nan 8.370 nan 0.000 0.509 171 S N -1.048 114.551 115.700 -0.167 0.000 3.380 171 S HA -0.195 4.343 4.470 0.114 0.000 0.300 171 S C 0.606 175.039 174.600 -0.278 0.000 1.255 171 S CA 1.093 59.152 58.200 -0.235 0.000 0.963 171 S CB -2.748 60.296 63.200 -0.260 0.000 1.106 171 S HN 0.841 nan 8.310 nan 0.000 0.629 172 T N -1.217 113.189 114.554 -0.247 0.000 2.912 172 T HA 0.733 5.151 4.350 0.114 0.000 0.280 172 T C -0.242 174.152 174.700 -0.511 0.000 0.989 172 T CA -0.607 61.353 62.100 -0.233 0.000 0.995 172 T CB 0.934 69.738 68.868 -0.108 0.000 1.077 172 T HN 0.175 nan 8.240 nan 0.000 0.531 173 Y N -0.645 119.414 120.300 -0.402 0.000 2.528 173 Y HA 0.651 5.269 4.550 0.113 0.000 0.335 173 Y C 0.561 175.997 175.900 -0.773 0.000 1.093 173 Y CA -0.866 56.884 58.100 -0.583 0.000 1.134 173 Y CB 2.445 40.461 38.460 -0.740 0.000 1.253 173 Y HN 0.731 nan 8.280 nan 0.000 0.478 174 S N 1.872 117.453 115.700 -0.199 0.000 2.548 174 S HA 0.690 5.229 4.470 0.114 0.000 0.286 174 S C -1.667 173.067 174.600 0.224 0.000 1.098 174 S CA -0.776 57.453 58.200 0.049 0.000 0.930 174 S CB 1.669 64.918 63.200 0.081 0.000 1.070 174 S HN 0.568 nan 8.310 nan 0.000 0.480 175 L N 1.840 123.303 121.223 0.400 0.000 2.401 175 L HA 0.788 5.196 4.340 0.114 0.000 0.266 175 L C -0.869 176.144 176.870 0.239 0.000 0.991 175 L CA -0.181 54.852 54.840 0.323 0.000 0.818 175 L CB 2.051 44.345 42.059 0.393 0.000 1.321 175 L HN 0.677 nan 8.230 nan 0.000 0.413 176 S N 2.490 118.306 115.700 0.193 0.000 2.532 176 S HA 0.636 5.174 4.470 0.114 0.000 0.299 176 S C -1.117 173.606 174.600 0.205 0.000 1.105 176 S CA -0.370 57.947 58.200 0.194 0.000 1.018 176 S CB 1.703 64.996 63.200 0.156 0.000 1.021 176 S HN 0.649 nan 8.310 nan 0.000 0.483 177 S N 2.965 118.829 115.700 0.273 0.000 2.502 177 S HA 0.708 5.246 4.470 0.114 0.000 0.304 177 S C -0.929 173.947 174.600 0.461 0.000 1.097 177 S CA -0.395 58.023 58.200 0.364 0.000 1.045 177 S CB 1.277 64.736 63.200 0.433 0.000 1.019 177 S HN 0.756 nan 8.310 nan 0.000 0.481 178 T N 4.797 119.519 114.554 0.280 0.000 2.779 178 T HA 0.440 4.859 4.350 0.114 0.000 0.280 178 T C -0.854 173.761 174.700 -0.141 0.000 0.987 178 T CA -0.398 61.764 62.100 0.103 0.000 0.966 178 T CB 1.019 69.910 68.868 0.038 0.000 0.933 178 T HN 0.499 nan 8.240 nan 0.000 0.442 179 L N 4.055 124.949 121.223 -0.548 0.000 2.264 179 L HA 0.543 4.951 4.340 0.114 0.000 0.289 179 L C -0.207 176.431 176.870 -0.386 0.000 1.044 179 L CA 0.231 54.613 54.840 -0.763 0.000 0.807 179 L CB 0.918 42.030 42.059 -1.578 0.000 1.192 179 L HN 0.572 nan 8.230 nan 0.000 0.425 180 T N 7.124 121.538 114.554 -0.234 0.000 2.770 180 T HA 0.685 5.103 4.350 0.114 0.000 0.283 180 T C -0.488 174.157 174.700 -0.091 0.000 0.988 180 T CA -0.337 61.678 62.100 -0.141 0.000 0.957 180 T CB 0.650 69.463 68.868 -0.092 0.000 0.930 180 T HN 0.587 nan 8.240 nan 0.000 0.443 181 L N 0.552 121.738 121.223 -0.061 0.000 2.341 181 L HA 0.898 5.306 4.340 0.114 0.000 0.254 181 L C 0.269 177.151 176.870 0.020 0.000 1.040 181 L CA -1.359 53.486 54.840 0.008 0.000 0.837 181 L CB 1.560 43.666 42.059 0.078 0.000 1.425 181 L HN 0.519 nan 8.230 nan 0.000 0.414 182 S N -0.476 115.255 115.700 0.051 0.000 2.579 182 S HA 0.157 4.695 4.470 0.114 0.000 0.275 182 S C 0.874 175.528 174.600 0.090 0.000 1.345 182 S CA 0.077 58.307 58.200 0.050 0.000 1.031 182 S CB 1.058 64.288 63.200 0.050 0.000 0.892 182 S HN 0.928 nan 8.310 nan 0.000 0.529 183 K N 1.918 122.359 120.400 0.068 0.000 2.044 183 K HA -0.202 4.186 4.320 0.114 0.000 0.210 183 K C 2.238 178.925 176.600 0.144 0.000 1.049 183 K CA 1.580 57.933 56.287 0.110 0.000 0.927 183 K CB -0.954 31.584 32.500 0.064 0.000 0.713 183 K HN 0.821 nan 8.250 nan 0.000 0.443 184 A N 1.547 124.422 122.820 0.092 0.000 1.883 184 A HA -0.229 4.159 4.320 0.114 0.000 0.217 184 A C 1.807 179.442 177.584 0.086 0.000 1.186 184 A CA 2.195 54.275 52.037 0.071 0.000 0.624 184 A CB -0.727 18.300 19.000 0.045 0.000 0.822 184 A HN 0.425 nan 8.150 nan 0.000 0.444 185 D N -2.051 118.422 120.400 0.123 0.000 2.117 185 D HA -0.132 4.576 4.640 0.114 0.000 0.198 185 D C 1.693 178.154 176.300 0.270 0.000 0.982 185 D CA 1.431 55.533 54.000 0.170 0.000 0.828 185 D CB -0.402 40.509 40.800 0.184 0.000 0.967 185 D HN 0.585 nan 8.370 nan 0.000 0.464 186 Y N 1.927 122.322 120.300 0.158 0.000 2.181 186 Y HA -0.152 4.466 4.550 0.114 0.000 0.288 186 Y C 1.840 177.860 175.900 0.200 0.000 1.146 186 Y CA 1.443 59.662 58.100 0.198 0.000 1.164 186 Y CB 0.087 38.568 38.460 0.035 0.000 0.982 186 Y HN -0.075 nan 8.280 nan 0.000 0.515 187 E N 0.128 120.346 120.200 0.031 0.000 2.427 187 E HA -0.122 4.296 4.350 0.114 0.000 0.196 187 E C 1.804 178.347 176.600 -0.095 0.000 1.028 187 E CA 0.648 57.005 56.400 -0.071 0.000 0.864 187 E CB -0.067 29.645 29.700 0.020 0.000 0.813 187 E HN 0.572 nan 8.360 nan 0.000 0.514 188 K N -0.062 120.267 120.400 -0.117 0.000 2.155 188 K HA -0.028 4.360 4.320 0.114 0.000 0.203 188 K C 0.883 177.223 176.600 -0.433 0.000 1.052 188 K CA 0.798 56.900 56.287 -0.309 0.000 0.948 188 K CB 0.150 32.361 32.500 -0.482 0.000 0.728 188 K HN 0.148 nan 8.250 nan 0.000 0.448 189 H N -0.920 118.138 119.070 -0.021 0.000 2.710 189 H HA 0.225 4.849 4.556 0.114 0.000 0.361 189 H C 0.449 175.744 175.328 -0.055 0.000 1.175 189 H CA -0.417 55.581 56.048 -0.083 0.000 1.206 189 H CB 2.131 31.779 29.762 -0.191 0.000 1.750 189 H HN -0.163 nan 8.280 nan 0.000 0.553 190 K N 0.672 121.081 120.400 0.015 0.000 2.286 190 K HA 0.168 4.556 4.320 0.114 0.000 0.203 190 K C -0.135 176.465 176.600 0.001 0.000 1.078 190 K CA 0.379 56.686 56.287 0.034 0.000 0.957 190 K CB 0.788 33.296 32.500 0.013 0.000 1.018 190 K HN 0.204 nan 8.250 nan 0.000 0.484 191 V N 2.658 122.452 119.914 -0.200 0.000 2.383 191 V HA 0.239 4.427 4.120 0.114 0.000 0.275 191 V C -1.075 174.719 176.094 -0.499 0.000 1.036 191 V CA -0.583 61.578 62.300 -0.232 0.000 0.889 191 V CB 0.502 32.225 31.823 -0.166 0.000 0.985 191 V HN 0.094 nan 8.190 nan 0.000 0.459 192 Y N 2.909 122.967 120.300 -0.403 0.000 2.328 192 Y HA 0.741 5.360 4.550 0.114 0.000 0.336 192 Y C 0.314 176.036 175.900 -0.296 0.000 0.960 192 Y CA -0.475 57.394 58.100 -0.385 0.000 1.134 192 Y CB 2.040 40.141 38.460 -0.599 0.000 1.166 192 Y HN 0.740 nan 8.280 nan 0.000 0.464 193 A N 2.072 124.917 122.820 0.041 0.000 2.371 193 A HA 0.657 5.045 4.320 0.114 0.000 0.311 193 A C -1.399 176.179 177.584 -0.009 0.000 1.068 193 A CA -0.701 51.337 52.037 0.001 0.000 0.744 193 A CB 1.036 20.001 19.000 -0.058 0.000 1.239 193 A HN 0.839 nan 8.150 nan 0.000 0.435 194 c N 2.184 120.681 118.600 -0.172 0.000 2.281 194 c HA 0.683 5.322 4.570 0.114 0.000 0.323 194 c C -0.156 173.743 174.090 -0.318 0.000 1.270 194 c CA -0.300 55.747 56.329 -0.469 0.000 1.559 194 c CB -0.335 41.844 42.510 -0.552 0.000 2.239 194 c HN 0.886 nan 8.230 nan 0.000 0.488 195 E N 4.481 124.492 120.200 -0.315 0.000 2.158 195 E HA 0.635 5.053 4.350 0.114 0.000 0.271 195 E C -1.482 174.992 176.600 -0.210 0.000 0.911 195 E CA -0.348 55.927 56.400 -0.208 0.000 0.767 195 E CB 1.621 31.235 29.700 -0.144 0.000 1.120 195 E HN 0.598 nan 8.360 nan 0.000 0.405 196 V N 3.577 123.383 119.914 -0.179 0.000 2.487 196 V HA 0.349 4.538 4.120 0.114 0.000 0.298 196 V C -0.052 175.967 176.094 -0.127 0.000 1.028 196 V CA -0.636 61.559 62.300 -0.175 0.000 0.860 196 V CB 1.866 33.565 31.823 -0.206 0.000 0.991 196 V HN 0.723 nan 8.190 nan 0.000 0.427 197 T N 4.041 118.531 114.554 -0.107 0.000 2.856 197 T HA 0.641 5.060 4.350 0.114 0.000 0.283 197 T C -1.185 173.501 174.700 -0.024 0.000 1.008 197 T CA -0.294 61.767 62.100 -0.066 0.000 0.997 197 T CB 0.760 69.587 68.868 -0.067 0.000 0.992 197 T HN 0.882 nan 8.240 nan 0.000 0.454 198 H N 2.904 121.897 119.070 -0.128 0.000 3.094 198 H HA 0.182 4.806 4.556 0.113 0.000 0.335 198 H C 0.353 175.638 175.328 -0.072 0.000 1.254 198 H CA -0.352 55.619 56.048 -0.128 0.000 1.240 198 H CB 1.878 31.524 29.762 -0.194 0.000 1.936 198 H HN 0.757 nan 8.280 nan 0.000 0.536 199 Q N 2.233 121.661 119.800 -0.620 0.000 2.197 199 Q HA -0.093 4.315 4.340 0.114 0.000 0.207 199 Q C 1.389 177.365 176.000 -0.041 0.000 0.984 199 Q CA 1.980 57.605 55.803 -0.296 0.000 0.869 199 Q CB -0.166 28.360 28.738 -0.353 0.000 0.906 199 Q HN 0.770 nan 8.270 nan 0.000 0.426 200 G N -0.255 108.669 108.800 0.206 0.000 2.920 200 G HA2 0.138 4.167 3.960 0.114 0.000 0.208 200 G HA3 0.138 4.167 3.960 0.114 0.000 0.208 200 G C 0.134 175.109 174.900 0.124 0.000 1.159 200 G CA -0.142 45.089 45.100 0.219 0.000 0.784 200 G HN 0.144 nan 8.290 nan 0.000 0.535 201 L N 1.013 122.292 121.223 0.093 0.000 2.333 201 L HA 0.260 4.668 4.340 0.114 0.000 0.280 201 L C 1.296 178.169 176.870 0.006 0.000 1.004 201 L CA -0.658 54.201 54.840 0.032 0.000 0.820 201 L CB 2.188 44.253 42.059 0.011 0.000 1.247 201 L HN 0.096 nan 8.230 nan 0.000 0.416 202 S N -0.034 115.665 115.700 -0.002 0.000 2.515 202 S HA 0.011 4.550 4.470 0.114 0.000 0.231 202 S C 0.637 175.226 174.600 -0.018 0.000 0.987 202 S CA 0.185 58.379 58.200 -0.010 0.000 0.936 202 S CB 0.031 63.227 63.200 -0.007 0.000 0.766 202 S HN 0.613 nan 8.310 nan 0.000 0.528 203 S N 1.268 116.954 115.700 -0.023 0.000 2.537 203 S HA 0.514 5.052 4.470 0.114 0.000 0.271 203 S C -3.274 171.302 174.600 -0.040 0.000 1.148 203 S CA -1.338 56.844 58.200 -0.031 0.000 0.868 203 S CB 1.113 64.295 63.200 -0.030 0.000 1.115 203 S HN 0.028 nan 8.310 nan 0.000 0.461 204 P HA 0.130 nan 4.420 nan 0.000 0.265 204 P C -0.740 176.517 177.300 -0.072 0.000 1.187 204 P CA -0.152 62.910 63.100 -0.063 0.000 0.766 204 P CB 0.242 31.901 31.700 -0.067 0.000 0.820 205 V N 3.975 123.835 119.914 -0.090 0.000 2.439 205 V HA 0.266 4.454 4.120 0.114 0.000 0.282 205 V C 0.535 176.559 176.094 -0.118 0.000 1.039 205 V CA 0.075 62.314 62.300 -0.102 0.000 0.913 205 V CB 1.399 33.151 31.823 -0.118 0.000 0.983 205 V HN 0.572 nan 8.190 nan 0.000 0.460 206 T N 5.754 120.245 114.554 -0.105 0.000 2.792 206 T HA 0.480 4.898 4.350 0.114 0.000 0.280 206 T C -0.434 174.207 174.700 -0.099 0.000 0.990 206 T CA -0.835 61.199 62.100 -0.108 0.000 0.960 206 T CB 1.125 69.940 68.868 -0.088 0.000 0.939 206 T HN 0.401 nan 8.240 nan 0.000 0.439 207 K N 2.474 122.810 120.400 -0.107 0.000 2.221 207 K HA 0.757 5.146 4.320 0.114 0.000 0.258 207 K C -0.178 176.410 176.600 -0.020 0.000 0.944 207 K CA -0.661 55.585 56.287 -0.068 0.000 0.823 207 K CB 1.989 34.437 32.500 -0.087 0.000 1.113 207 K HN 0.813 nan 8.250 nan 0.000 0.431 208 S N 1.190 116.906 115.700 0.027 0.000 2.638 208 S HA 0.840 5.378 4.470 0.114 0.000 0.274 208 S C -0.950 173.739 174.600 0.148 0.000 1.157 208 S CA -0.889 57.327 58.200 0.026 0.000 0.826 208 S CB 1.233 64.407 63.200 -0.042 0.000 1.139 208 S HN 0.486 nan 8.310 nan 0.000 0.474 209 F N -1.025 119.010 119.950 0.141 0.000 2.662 209 F HA 0.722 5.317 4.527 0.114 0.000 0.312 209 F C -1.410 174.495 175.800 0.175 0.000 1.113 209 F CA -1.105 56.975 58.000 0.133 0.000 0.951 209 F CB 0.889 39.969 39.000 0.134 0.000 1.344 209 F HN 0.511 nan 8.300 nan 0.000 0.462 210 N N 1.642 120.569 118.700 0.379 0.000 2.408 210 N HA 0.263 5.071 4.740 0.114 0.000 0.280 210 N C -0.850 174.925 175.510 0.441 0.000 1.002 210 N CA -0.678 52.546 53.050 0.290 0.000 0.907 210 N CB 2.125 40.708 38.487 0.160 0.000 1.161 210 N HN 0.683 nan 8.380 nan 0.000 0.488 211 R N 0.869 121.610 120.500 0.401 0.000 2.504 211 R HA 0.076 4.484 4.340 0.114 0.000 0.291 211 R C 0.784 177.186 176.300 0.170 0.000 0.974 211 R CA 1.262 57.539 56.100 0.294 0.000 1.077 211 R CB -0.250 30.081 30.300 0.052 0.000 0.926 211 R HN 0.898 nan 8.270 nan 0.000 0.407 212 G N 2.843 111.735 108.800 0.154 0.000 2.144 212 G HA2 -0.249 3.779 3.960 0.114 0.000 0.218 212 G HA3 -0.249 3.779 3.960 0.114 0.000 0.218 212 G C -0.042 174.916 174.900 0.098 0.000 0.988 212 G CA 0.117 45.277 45.100 0.100 0.000 0.659 212 G HN 0.836 nan 8.290 nan 0.000 0.522 213 E N 0.000 120.278 120.200 0.130 0.000 2.725 213 E HA 0.000 4.418 4.350 0.114 0.000 0.291 213 E CA 0.000 56.467 56.400 0.112 0.000 0.976 213 E CB 0.000 29.736 29.700 0.060 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440