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 3kc4_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 R N -0.896 119.647 120.500 0.071 0.000 2.844 2 R HA 0.676 5.016 4.340 0.000 0.000 0.264 2 R C -1.149 175.237 176.300 0.142 0.000 1.077 2 R CA -0.766 55.393 56.100 0.099 0.000 0.953 2 R CB 0.250 30.599 30.300 0.082 0.000 1.272 2 R HN 0.913 nan 8.270 nan 0.000 0.447 3 Y N 0.810 121.114 120.300 0.006 0.000 2.578 3 Y HA 0.385 4.935 4.550 -0.000 0.000 0.339 3 Y C -0.684 175.219 175.900 0.004 0.000 1.231 3 Y CA -0.196 57.906 58.100 0.003 0.000 1.461 3 Y CB 0.756 39.214 38.460 -0.003 0.000 1.323 3 Y HN 0.489 nan 8.280 nan 0.000 0.590 4 L N 4.705 125.639 121.223 -0.483 0.000 2.555 4 L HA 0.703 5.043 4.340 0.000 0.000 0.264 4 L C -0.520 175.777 176.870 -0.954 0.000 0.972 4 L CA 0.574 55.101 54.840 -0.522 0.000 0.876 4 L CB 1.339 43.281 42.059 -0.195 0.000 1.216 4 L HN 0.844 nan 8.230 nan 0.000 0.415 5 G N 4.077 112.244 108.800 -1.054 0.000 2.369 5 G HA2 0.253 4.213 3.960 0.000 0.000 0.293 5 G HA3 0.253 4.213 3.960 0.000 0.000 0.293 5 G C -3.387 171.303 174.900 -0.350 0.000 1.301 5 G CA -0.561 44.139 45.100 -0.668 0.000 0.913 5 G HN 0.348 nan 8.290 nan 0.000 0.540 6 P HA 0.360 nan 4.420 nan 0.000 0.291 6 P C 0.593 178.037 177.300 0.240 0.000 1.378 6 P CA -0.351 62.812 63.100 0.104 0.000 0.853 6 P CB 1.579 33.317 31.700 0.062 0.000 1.002 7 K N 2.754 123.319 120.400 0.275 0.000 1.976 7 K HA -0.211 4.109 4.320 0.000 0.000 0.233 7 K C 1.824 178.465 176.600 0.068 0.000 1.012 7 K CA 1.449 57.868 56.287 0.222 0.000 1.049 7 K CB -1.090 31.493 32.500 0.139 0.000 0.722 7 K HN 0.291 nan 8.250 nan 0.000 0.465 8 L N 1.721 122.964 121.223 0.033 0.000 2.129 8 L HA -0.248 4.092 4.340 0.000 0.000 0.212 8 L C 2.168 179.034 176.870 -0.006 0.000 1.087 8 L CA 1.892 56.730 54.840 -0.003 0.000 0.757 8 L CB -0.644 41.416 42.059 0.002 0.000 0.896 8 L HN 0.355 nan 8.230 nan 0.000 0.434 9 K N -0.090 120.324 120.400 0.023 0.000 2.113 9 K HA -0.221 4.099 4.320 0.000 0.000 0.208 9 K C 2.156 178.758 176.600 0.003 0.000 1.047 9 K CA 1.572 57.872 56.287 0.021 0.000 0.928 9 K CB -0.086 32.441 32.500 0.045 0.000 0.716 9 K HN 0.446 nan 8.250 nan 0.000 0.446 10 L N 0.353 121.570 121.223 -0.011 0.000 2.017 10 L HA -0.179 4.161 4.340 0.000 0.000 0.208 10 L C 2.448 179.280 176.870 -0.063 0.000 1.073 10 L CA 1.270 56.085 54.840 -0.042 0.000 0.745 10 L CB -0.604 41.394 42.059 -0.101 0.000 0.894 10 L HN 0.123 nan 8.230 nan 0.000 0.432 11 S N 0.098 115.750 115.700 -0.081 0.000 2.372 11 S HA -0.241 4.229 4.470 0.000 0.000 0.227 11 S C 1.972 176.531 174.600 -0.068 0.000 1.044 11 S CA 1.504 59.647 58.200 -0.095 0.000 1.050 11 S CB -0.433 62.708 63.200 -0.098 0.000 0.901 11 S HN 0.395 nan 8.310 nan 0.000 0.447 12 R N 0.695 121.168 120.500 -0.044 0.000 2.134 12 R HA -0.118 4.222 4.340 0.000 0.000 0.248 12 R C 2.458 178.741 176.300 -0.028 0.000 1.143 12 R CA 1.706 57.788 56.100 -0.030 0.000 0.957 12 R CB -0.261 30.029 30.300 -0.016 0.000 0.867 12 R HN 0.312 nan 8.270 nan 0.000 0.441 13 R N -0.030 120.453 120.500 -0.027 0.000 2.307 13 R HA -0.026 4.314 4.340 0.000 0.000 0.200 13 R C 1.814 178.096 176.300 -0.029 0.000 0.893 13 R CA 0.126 56.214 56.100 -0.021 0.000 1.042 13 R CB 0.366 30.659 30.300 -0.011 0.000 1.059 13 R HN 0.015 nan 8.270 nan 0.000 0.530 14 E N -0.179 119.994 120.200 -0.045 0.000 2.150 14 E HA -0.076 4.274 4.350 0.000 0.000 0.193 14 E C 0.951 177.518 176.600 -0.054 0.000 0.985 14 E CA 1.737 58.104 56.400 -0.054 0.000 0.814 14 E CB 0.051 29.702 29.700 -0.081 0.000 0.752 14 E HN 0.380 nan 8.360 nan 0.000 0.466 15 G N -0.833 107.933 108.800 -0.057 0.000 2.179 15 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 15 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 15 G C 0.306 175.163 174.900 -0.071 0.000 0.990 15 G CA 0.527 45.596 45.100 -0.052 0.000 0.646 15 G HN 0.714 nan 8.290 nan 0.000 0.517 16 T N -2.333 112.159 114.554 -0.103 0.000 2.896 16 T HA 0.616 4.966 4.350 0.000 0.000 0.297 16 T C 0.686 175.279 174.700 -0.179 0.000 1.108 16 T CA 0.345 62.358 62.100 -0.145 0.000 1.004 16 T CB 2.124 70.881 68.868 -0.185 0.000 1.159 16 T HN 0.186 nan 8.240 nan 0.000 0.499 17 D N 0.640 120.907 120.400 -0.220 0.000 2.249 17 D HA -0.041 4.599 4.640 0.000 0.000 0.205 17 D C 1.405 177.498 176.300 -0.345 0.000 0.962 17 D CA 0.328 54.198 54.000 -0.217 0.000 0.860 17 D CB -0.253 40.463 40.800 -0.140 0.000 0.955 17 D HN 0.710 nan 8.370 nan 0.000 0.505 18 L N -1.268 119.577 121.223 -0.629 0.000 4.696 18 L HA -0.292 4.048 4.340 0.000 0.000 0.425 18 L C -0.229 176.114 176.870 -0.878 0.000 1.115 18 L CA 0.480 54.826 54.840 -0.823 0.000 0.996 18 L CB -2.527 39.281 42.059 -0.417 0.000 2.077 18 L HN 0.072 nan 8.230 nan 0.000 0.792 19 F N -2.639 117.284 119.950 -0.045 0.000 3.023 19 F HA -0.208 4.319 4.527 0.000 0.000 0.297 19 F C 0.329 176.052 175.800 -0.128 0.000 0.858 19 F CA 0.179 58.149 58.000 -0.050 0.000 1.222 19 F CB -1.876 37.058 39.000 -0.110 0.000 1.263 19 F HN 0.077 nan 8.300 nan 0.000 0.565 20 L N 0.174 121.375 121.223 -0.036 0.000 2.362 20 L HA 0.468 4.808 4.340 0.000 0.000 0.275 20 L C 0.777 177.645 176.870 -0.004 0.000 0.998 20 L CA -1.201 53.616 54.840 -0.038 0.000 0.820 20 L CB 1.921 43.933 42.059 -0.077 0.000 1.270 20 L HN 0.156 nan 8.230 nan 0.000 0.415 21 K N 0.694 121.104 120.400 0.016 0.000 3.077 21 K HA -0.149 4.171 4.320 0.000 0.000 0.264 21 K C -0.331 176.294 176.600 0.040 0.000 1.008 21 K CA 0.213 56.517 56.287 0.029 0.000 0.740 21 K CB -1.087 31.429 32.500 0.027 0.000 1.273 21 K HN 0.529 nan 8.250 nan 0.000 0.477 22 S N -0.053 115.684 115.700 0.061 0.000 2.465 22 S HA 0.566 5.036 4.470 0.000 0.000 0.279 22 S C 0.900 175.552 174.600 0.088 0.000 1.201 22 S CA 0.047 58.302 58.200 0.092 0.000 1.053 22 S CB 1.683 64.985 63.200 0.170 0.000 0.953 22 S HN 0.647 nan 8.310 nan 0.000 0.488 23 G N 1.382 110.222 108.800 0.067 0.000 2.483 23 G HA2 0.040 4.000 3.960 0.000 0.000 0.090 23 G HA3 0.040 4.000 3.960 0.000 0.000 0.090 23 G C 0.295 175.219 174.900 0.040 0.000 0.984 23 G CA 0.114 45.246 45.100 0.054 0.000 1.325 23 G HN 0.907 nan 8.290 nan 0.000 0.561 24 V N -0.446 119.487 119.914 0.032 0.000 3.578 24 V HA 0.517 4.637 4.120 0.000 0.000 0.290 24 V C 0.901 177.008 176.094 0.022 0.000 1.376 24 V CA 0.150 62.465 62.300 0.024 0.000 1.083 24 V CB -0.280 31.555 31.823 0.020 0.000 0.911 24 V HN 0.417 nan 8.190 nan 0.000 0.433 25 R N 0.746 121.260 120.500 0.025 0.000 2.843 25 R HA 0.846 5.186 4.340 0.000 0.000 0.232 25 R C 0.557 176.869 176.300 0.021 0.000 1.305 25 R CA -0.097 56.015 56.100 0.020 0.000 1.096 25 R CB 0.918 31.230 30.300 0.020 0.000 1.455 25 R HN 0.566 nan 8.270 nan 0.000 0.520 26 A N 0.111 122.939 122.820 0.013 0.000 6.507 26 A HA -0.218 4.102 4.320 0.000 0.000 0.242 26 A C 0.397 177.985 177.584 0.007 0.000 2.201 26 A CA 0.501 52.542 52.037 0.007 0.000 0.699 26 A CB -1.508 17.496 19.000 0.007 0.000 0.971 26 A HN 1.043 nan 8.150 nan 0.000 0.369 27 I N -2.133 118.435 120.570 -0.004 0.000 6.063 27 I HA -0.263 3.907 4.170 0.000 0.000 0.126 27 I C 0.176 176.289 176.117 -0.006 0.000 1.820 27 I CA 1.411 62.709 61.300 -0.004 0.000 2.040 27 I CB -2.404 35.608 38.000 0.020 0.000 3.431 27 I HN 1.143 nan 8.210 nan 0.000 0.170 28 D N -0.782 119.610 120.400 -0.014 0.000 3.068 28 D HA -0.127 4.513 4.640 0.000 0.000 0.218 28 D C 0.000 176.297 176.300 -0.005 0.000 1.145 28 D CA 1.857 55.849 54.000 -0.012 0.000 0.896 28 D CB -0.766 40.026 40.800 -0.013 0.000 1.105 28 D HN 0.636 nan 8.370 nan 0.000 0.423 29 T N -0.321 114.233 114.554 -0.002 0.000 2.971 29 T HA 0.445 4.795 4.350 0.000 0.000 0.304 29 T C 0.096 174.798 174.700 0.003 0.000 1.038 29 T CA -0.646 61.455 62.100 0.002 0.000 1.007 29 T CB 2.710 71.582 68.868 0.005 0.000 1.055 29 T HN 0.208 nan 8.240 nan 0.000 0.451 30 K N 0.614 121.015 120.400 0.003 0.000 3.192 30 K HA -0.165 4.155 4.320 0.000 0.000 0.278 30 K C -0.220 176.383 176.600 0.005 0.000 1.164 30 K CA 0.712 57.002 56.287 0.005 0.000 0.816 30 K CB -1.412 31.093 32.500 0.008 0.000 1.256 30 K HN 0.794 nan 8.250 nan 0.000 0.497 31 C N -0.325 118.976 119.300 0.002 0.000 4.047 31 C HA 0.097 4.557 4.460 0.000 0.000 0.332 31 C C 0.078 175.067 174.990 -0.002 0.000 2.583 31 C CA 0.088 59.107 59.018 0.001 0.000 1.466 31 C CB 0.083 27.824 27.740 0.001 0.000 2.694 31 C HN 0.623 nan 8.230 nan 0.000 0.459 32 K N 0.720 121.118 120.400 -0.004 0.000 3.069 32 K HA -0.232 4.088 4.320 0.000 0.000 0.267 32 K C -0.072 176.522 176.600 -0.009 0.000 1.082 32 K CA 1.037 57.321 56.287 -0.005 0.000 0.782 32 K CB -1.247 31.251 32.500 -0.003 0.000 1.230 32 K HN 0.829 nan 8.250 nan 0.000 0.488 33 I N 0.179 120.741 120.570 -0.013 0.000 2.301 33 I HA 0.075 4.245 4.170 0.000 0.000 0.292 33 I C 0.006 176.111 176.117 -0.021 0.000 1.046 33 I CA 0.055 61.343 61.300 -0.020 0.000 1.282 33 I CB 0.250 38.232 38.000 -0.029 0.000 1.409 33 I HN 0.423 nan 8.210 nan 0.000 0.484 34 E N 3.982 124.169 120.200 -0.021 0.000 3.169 34 E HA -0.224 4.126 4.350 0.000 0.000 0.305 34 E C 0.034 176.626 176.600 -0.014 0.000 0.912 34 E CA 0.723 57.112 56.400 -0.020 0.000 1.029 34 E CB -1.332 28.354 29.700 -0.024 0.000 1.514 34 E HN 0.916 nan 8.360 nan 0.000 0.412 35 Q N -1.407 118.386 119.800 -0.012 0.000 2.181 35 Q HA 0.438 4.778 4.340 0.000 0.000 0.244 35 Q C -0.291 175.703 176.000 -0.009 0.000 0.745 35 Q CA 0.560 56.357 55.803 -0.010 0.000 0.934 35 Q CB 1.808 30.541 28.738 -0.009 0.000 1.220 35 Q HN 0.242 nan 8.270 nan 0.000 0.478 36 A N 1.069 123.884 122.820 -0.009 0.000 2.480 36 A HA 0.388 4.708 4.320 0.000 0.000 0.302 36 A C -2.723 174.858 177.584 -0.004 0.000 1.151 36 A CA -0.647 51.385 52.037 -0.007 0.000 0.907 36 A CB 0.622 19.617 19.000 -0.008 0.000 1.487 36 A HN -0.082 nan 8.150 nan 0.000 0.396 37 P HA 0.278 nan 4.420 nan 0.000 0.252 37 P C 0.990 178.297 177.300 0.011 0.000 1.218 37 P CA 1.265 64.366 63.100 0.002 0.000 0.807 37 P CB 0.981 32.681 31.700 -0.000 0.000 1.072 38 G N -0.253 108.555 108.800 0.013 0.000 2.588 38 G HA2 0.276 4.236 3.960 0.000 0.000 0.281 38 G HA3 0.276 4.236 3.960 0.000 0.000 0.281 38 G C -0.675 174.232 174.900 0.012 0.000 1.223 38 G CA -0.214 44.902 45.100 0.027 0.000 0.871 38 G HN 0.077 nan 8.290 nan 0.000 0.492 39 Q N -1.908 117.904 119.800 0.019 0.000 2.279 39 Q HA 0.267 4.607 4.340 0.000 0.000 0.261 39 Q C 0.350 176.250 176.000 -0.168 0.000 0.796 39 Q CA 0.040 55.794 55.803 -0.081 0.000 0.971 39 Q CB 0.824 29.492 28.738 -0.116 0.000 1.179 39 Q HN 0.628 nan 8.270 nan 0.000 0.505 40 H N -0.168 118.901 119.070 -0.001 0.000 2.567 40 H HA 0.409 4.965 4.556 0.000 0.000 0.267 40 H C 0.353 175.680 175.328 -0.002 0.000 1.148 40 H CA 0.355 56.402 56.048 -0.001 0.000 1.031 40 H CB 1.497 31.258 29.762 -0.001 0.000 1.691 40 H HN 0.394 nan 8.280 nan 0.000 0.588 41 G N 0.074 108.939 108.800 0.109 0.000 3.443 41 G HA2 0.227 4.187 3.960 0.000 0.000 0.252 41 G HA3 0.227 4.187 3.960 0.000 0.000 0.252 41 G C 1.450 176.368 174.900 0.029 0.000 1.015 41 G CA 0.506 45.640 45.100 0.057 0.000 0.891 41 G HN 0.296 nan 8.290 nan 0.000 0.510 42 A N 1.234 124.064 122.820 0.016 0.000 1.933 42 A HA 0.085 4.405 4.320 0.000 0.000 0.218 42 A C 1.585 179.169 177.584 -0.001 0.000 1.175 42 A CA 0.302 52.336 52.037 -0.004 0.000 0.628 42 A CB -0.305 18.678 19.000 -0.027 0.000 0.814 42 A HN 0.243 nan 8.150 nan 0.000 0.444 43 R N 0.324 120.828 120.500 0.007 0.000 2.640 43 R HA -0.086 4.254 4.340 0.000 0.000 0.255 43 R C -0.522 175.783 176.300 0.008 0.000 0.882 43 R CA 0.949 57.056 56.100 0.012 0.000 1.082 43 R CB -0.168 30.148 30.300 0.026 0.000 0.883 43 R HN 0.359 nan 8.270 nan 0.000 0.421 44 K N 2.386 122.789 120.400 0.006 0.000 2.480 44 K HA 0.446 4.766 4.320 0.000 0.000 0.258 44 K C -2.208 174.395 176.600 0.006 0.000 0.990 44 K CA -2.071 54.218 56.287 0.004 0.000 0.857 44 K CB 0.597 33.097 32.500 0.000 0.000 1.384 44 K HN 0.306 nan 8.250 nan 0.000 0.446 45 P HA -0.003 nan 4.420 nan 0.000 0.263 45 P C 0.095 177.403 177.300 0.012 0.000 1.168 45 P CA 0.360 63.466 63.100 0.009 0.000 0.759 45 P CB 0.337 32.043 31.700 0.010 0.000 0.782 46 R N 1.825 122.334 120.500 0.015 0.000 2.596 46 R HA 0.281 4.621 4.340 0.000 0.000 0.369 46 R C -0.120 176.195 176.300 0.025 0.000 1.042 46 R CA -0.445 55.666 56.100 0.017 0.000 1.120 46 R CB -0.288 30.020 30.300 0.013 0.000 1.353 46 R HN 0.251 nan 8.270 nan 0.000 0.564 47 L N 2.354 123.593 121.223 0.027 0.000 2.559 47 L HA 0.080 4.420 4.340 0.000 0.000 0.274 47 L C 0.150 177.054 176.870 0.056 0.000 1.205 47 L CA 0.173 55.036 54.840 0.039 0.000 0.907 47 L CB 0.826 42.904 42.059 0.033 0.000 1.153 47 L HN 0.291 nan 8.230 nan 0.000 0.490 48 S N 1.534 117.290 115.700 0.094 0.000 2.661 48 S HA -0.031 4.439 4.470 0.000 0.000 0.265 48 S C 1.078 175.749 174.600 0.119 0.000 1.225 48 S CA -0.699 57.590 58.200 0.149 0.000 0.986 48 S CB 0.930 64.306 63.200 0.295 0.000 1.008 48 S HN 0.772 nan 8.310 nan 0.000 0.565 49 D N -0.073 120.373 120.400 0.076 0.000 2.154 49 D HA -0.232 4.408 4.640 0.000 0.000 0.190 49 D C 1.599 177.884 176.300 -0.025 0.000 1.003 49 D CA 2.004 55.976 54.000 -0.047 0.000 0.849 49 D CB -0.178 40.490 40.800 -0.220 0.000 0.942 49 D HN 0.645 nan 8.370 nan 0.000 0.446 50 Y N 0.831 121.127 120.300 -0.007 0.000 2.165 50 Y HA -0.105 4.445 4.550 0.000 0.000 0.286 50 Y C 2.780 178.673 175.900 -0.012 0.000 1.155 50 Y CA 1.170 59.263 58.100 -0.011 0.000 1.164 50 Y CB -1.157 37.297 38.460 -0.010 0.000 0.978 50 Y HN 0.068 nan 8.280 nan 0.000 0.513 51 G N 0.490 109.403 108.800 0.188 0.000 2.681 51 G HA2 -0.338 3.622 3.960 0.000 0.000 0.220 51 G HA3 -0.338 3.622 3.960 0.000 0.000 0.220 51 G C 1.837 176.769 174.900 0.054 0.000 1.210 51 G CA 2.288 47.443 45.100 0.092 0.000 0.783 51 G HN 0.294 nan 8.290 nan 0.000 0.609 52 V N 0.671 120.610 119.914 0.041 0.000 2.231 52 V HA -0.314 3.806 4.120 0.000 0.000 0.248 52 V C 2.913 179.014 176.094 0.012 0.000 1.054 52 V CA 2.531 64.843 62.300 0.019 0.000 1.015 52 V CB -0.843 30.986 31.823 0.009 0.000 0.638 52 V HN 0.484 nan 8.190 nan 0.000 0.444 53 Q N -0.949 118.854 119.800 0.005 0.000 2.268 53 Q HA -0.227 4.113 4.340 0.000 0.000 0.210 53 Q C 2.187 178.183 176.000 -0.008 0.000 0.988 53 Q CA 1.641 57.439 55.803 -0.008 0.000 0.883 53 Q CB -0.192 28.532 28.738 -0.024 0.000 0.911 53 Q HN 0.586 nan 8.270 nan 0.000 0.430 54 L N -0.853 120.376 121.223 0.010 0.000 2.200 54 L HA -0.039 4.301 4.340 0.000 0.000 0.200 54 L C 2.442 179.318 176.870 0.011 0.000 1.072 54 L CA 0.256 55.102 54.840 0.011 0.000 0.787 54 L CB -0.148 41.928 42.059 0.029 0.000 0.957 54 L HN 0.035 nan 8.230 nan 0.000 0.459 55 R N 0.937 121.444 120.500 0.012 0.000 2.080 55 R HA -0.240 4.100 4.340 0.000 0.000 0.236 55 R C 2.074 178.375 176.300 0.001 0.000 1.137 55 R CA 1.985 58.088 56.100 0.005 0.000 0.943 55 R CB -0.503 29.800 30.300 0.005 0.000 0.846 55 R HN 0.199 nan 8.270 nan 0.000 0.431 56 E N 0.351 120.552 120.200 0.002 0.000 2.077 56 E HA -0.188 4.162 4.350 0.000 0.000 0.193 56 E C 1.716 178.325 176.600 0.016 0.000 0.989 56 E CA 1.614 58.016 56.400 0.003 0.000 0.800 56 E CB -0.234 29.468 29.700 0.002 0.000 0.746 56 E HN 0.174 nan 8.360 nan 0.000 0.452 57 K N 0.318 120.729 120.400 0.018 0.000 2.152 57 K HA -0.122 4.198 4.320 0.000 0.000 0.206 57 K C 2.050 178.704 176.600 0.089 0.000 1.048 57 K CA 1.706 58.024 56.287 0.052 0.000 0.933 57 K CB -0.104 32.393 32.500 -0.003 0.000 0.721 57 K HN 0.247 nan 8.250 nan 0.000 0.447 58 Q N -0.585 119.239 119.800 0.040 0.000 2.302 58 Q HA 0.007 4.347 4.340 0.000 0.000 0.202 58 Q C 1.628 177.619 176.000 -0.015 0.000 0.936 58 Q CA 0.681 56.496 55.803 0.022 0.000 0.886 58 Q CB 0.158 28.900 28.738 0.006 0.000 0.986 58 Q HN 0.220 nan 8.270 nan 0.000 0.487 59 K N 0.180 120.567 120.400 -0.023 0.000 1.980 59 K HA -0.200 4.120 4.320 0.000 0.000 0.223 59 K C 2.033 178.593 176.600 -0.066 0.000 1.052 59 K CA 1.927 58.182 56.287 -0.054 0.000 0.974 59 K CB -0.530 31.941 32.500 -0.048 0.000 0.734 59 K HN -0.004 nan 8.250 nan 0.000 0.447 60 V N 1.372 121.279 119.914 -0.012 0.000 2.324 60 V HA -0.286 3.834 4.120 0.000 0.000 0.250 60 V C 2.451 178.522 176.094 -0.039 0.000 1.060 60 V CA 2.064 64.380 62.300 0.027 0.000 1.042 60 V CB -0.608 31.330 31.823 0.191 0.000 0.650 60 V HN 0.349 nan 8.190 nan 0.000 0.450 61 R N -0.082 120.364 120.500 -0.090 0.000 2.152 61 R HA -0.120 4.220 4.340 0.000 0.000 0.232 61 R C 2.201 178.359 176.300 -0.237 0.000 1.117 61 R CA 1.524 57.412 56.100 -0.354 0.000 0.981 61 R CB -0.004 30.267 30.300 -0.048 0.000 0.870 61 R HN 0.466 nan 8.270 nan 0.000 0.451 62 R N -1.020 119.402 120.500 -0.131 0.000 2.404 62 R HA 0.201 4.541 4.340 0.000 0.000 0.237 62 R C 1.219 177.446 176.300 -0.122 0.000 0.907 62 R CA -0.004 56.026 56.100 -0.115 0.000 1.063 62 R CB 0.506 30.739 30.300 -0.111 0.000 1.134 62 R HN 0.188 nan 8.270 nan 0.000 0.529 63 I N 0.245 120.726 120.570 -0.148 0.000 3.891 63 I HA 0.102 4.272 4.170 0.000 0.000 0.331 63 I C 0.004 176.004 176.117 -0.195 0.000 1.406 63 I CA 0.289 61.484 61.300 -0.176 0.000 1.139 63 I CB 0.361 38.212 38.000 -0.249 0.000 1.056 63 I HN 0.159 nan 8.210 nan 0.000 0.399 64 Y N -0.858 119.427 120.300 -0.025 0.000 2.435 64 Y HA 0.323 4.873 4.550 -0.000 0.000 0.270 64 Y C 1.806 177.664 175.900 -0.070 0.000 1.093 64 Y CA 0.293 58.370 58.100 -0.039 0.000 1.226 64 Y CB 1.116 39.493 38.460 -0.138 0.000 1.289 64 Y HN 0.116 nan 8.280 nan 0.000 0.529 65 G N 0.940 109.772 108.800 0.053 0.000 2.175 65 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 65 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 65 G C 0.079 174.965 174.900 -0.022 0.000 0.982 65 G CA -0.024 45.072 45.100 -0.007 0.000 0.641 65 G HN 0.435 nan 8.290 nan 0.000 0.527 66 V N 0.298 120.165 119.914 -0.079 0.000 2.479 66 V HA 0.409 4.529 4.120 0.000 0.000 0.284 66 V C 1.431 177.536 176.094 0.018 0.000 0.981 66 V CA -0.218 62.068 62.300 -0.024 0.000 1.139 66 V CB -0.121 31.593 31.823 -0.181 0.000 0.947 66 V HN 0.431 nan 8.190 nan 0.000 0.468 67 L N 2.665 123.965 121.223 0.127 0.000 2.453 67 L HA 0.061 4.401 4.340 0.000 0.000 0.274 67 L C 1.932 178.906 176.870 0.174 0.000 1.270 67 L CA 0.212 55.123 54.840 0.119 0.000 0.822 67 L CB 0.086 42.207 42.059 0.103 0.000 1.091 67 L HN 0.719 nan 8.230 nan 0.000 0.546 68 E N 0.369 120.652 120.200 0.140 0.000 2.002 68 E HA -0.251 4.099 4.350 0.000 0.000 0.205 68 E C 1.969 178.655 176.600 0.144 0.000 1.020 68 E CA 2.230 58.719 56.400 0.148 0.000 0.856 68 E CB -0.159 29.599 29.700 0.096 0.000 0.788 68 E HN 0.547 nan 8.360 nan 0.000 0.477 69 R N 0.474 121.026 120.500 0.087 0.000 2.136 69 R HA -0.288 4.052 4.340 0.000 0.000 0.242 69 R C 2.378 178.690 176.300 0.020 0.000 1.131 69 R CA 2.141 58.269 56.100 0.047 0.000 0.937 69 R CB -0.950 29.364 30.300 0.024 0.000 0.863 69 R HN 0.257 nan 8.270 nan 0.000 0.435 70 Q N 0.018 119.829 119.800 0.019 0.000 2.112 70 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 70 Q C 2.110 178.017 176.000 -0.155 0.000 0.987 70 Q CA 1.975 57.719 55.803 -0.097 0.000 0.858 70 Q CB -0.325 28.443 28.738 0.050 0.000 0.905 70 Q HN 0.474 nan 8.270 nan 0.000 0.420 71 F N 1.351 121.325 119.950 0.041 0.000 2.146 71 F HA -0.182 4.345 4.527 0.000 0.000 0.298 71 F C 2.037 177.949 175.800 0.187 0.000 1.096 71 F CA 0.341 58.490 58.000 0.249 0.000 1.275 71 F CB 0.199 39.357 39.000 0.264 0.000 1.008 71 F HN 0.041 nan 8.300 nan 0.000 0.480 72 R N 0.724 121.352 120.500 0.214 0.000 2.127 72 R HA -0.167 4.173 4.340 0.000 0.000 0.238 72 R C 1.383 177.660 176.300 -0.039 0.000 1.134 72 R CA 1.139 57.272 56.100 0.055 0.000 0.975 72 R CB -1.635 28.689 30.300 0.040 0.000 0.865 72 R HN 0.374 nan 8.270 nan 0.000 0.447 73 N N 0.442 119.029 118.700 -0.188 0.000 2.270 73 N HA -0.096 4.644 4.740 0.000 0.000 0.181 73 N C 1.701 176.996 175.510 -0.358 0.000 1.016 73 N CA 0.966 53.832 53.050 -0.307 0.000 0.870 73 N CB -0.366 37.883 38.487 -0.396 0.000 0.979 73 N HN 0.282 nan 8.380 nan 0.000 0.431 74 Y N -0.277 120.074 120.300 0.085 0.000 2.200 74 Y HA -0.117 4.433 4.550 0.000 0.000 0.290 74 Y C 2.262 178.134 175.900 -0.046 0.000 1.137 74 Y CA 0.556 58.680 58.100 0.041 0.000 1.163 74 Y CB -1.043 37.488 38.460 0.117 0.000 0.988 74 Y HN 0.077 nan 8.280 nan 0.000 0.518 75 Y N 1.952 122.238 120.300 -0.024 0.000 2.224 75 Y HA -0.234 4.316 4.550 0.000 0.000 0.289 75 Y C 2.137 177.909 175.900 -0.213 0.000 1.146 75 Y CA 1.920 59.886 58.100 -0.223 0.000 1.182 75 Y CB -0.292 37.777 38.460 -0.652 0.000 0.983 75 Y HN 0.243 nan 8.280 nan 0.000 0.524 76 K N -1.069 119.206 120.400 -0.208 0.000 2.525 76 K HA -0.004 4.316 4.320 0.000 0.000 0.192 76 K C 0.974 177.465 176.600 -0.181 0.000 1.029 76 K CA 1.106 57.285 56.287 -0.181 0.000 1.029 76 K CB 0.159 32.601 32.500 -0.096 0.000 0.814 76 K HN 0.177 nan 8.250 nan 0.000 0.503 77 E N 0.595 120.679 120.200 -0.192 0.000 2.364 77 E HA 0.159 4.509 4.350 0.000 0.000 0.203 77 E C 1.933 178.437 176.600 -0.160 0.000 0.888 77 E CA 0.734 57.057 56.400 -0.128 0.000 0.989 77 E CB 0.090 29.752 29.700 -0.064 0.000 0.985 77 E HN 0.310 nan 8.360 nan 0.000 0.499 78 A N 1.858 124.524 122.820 -0.257 0.000 1.865 78 A HA -0.105 4.215 4.320 0.000 0.000 0.217 78 A C 2.133 179.565 177.584 -0.253 0.000 1.191 78 A CA 2.075 53.940 52.037 -0.285 0.000 0.623 78 A CB -0.614 18.078 19.000 -0.513 0.000 0.826 78 A HN 0.180 nan 8.150 nan 0.000 0.444 79 A N -1.385 121.251 122.820 -0.307 0.000 2.268 79 A HA 0.205 4.525 4.320 0.000 0.000 0.221 79 A C 1.732 179.244 177.584 -0.121 0.000 1.287 79 A CA 0.523 52.440 52.037 -0.199 0.000 0.902 79 A CB -0.532 18.342 19.000 -0.209 0.000 0.877 79 A HN 0.492 nan 8.150 nan 0.000 0.487 80 R N -0.764 119.676 120.500 -0.099 0.000 2.365 80 R HA 0.354 4.694 4.340 0.000 0.000 0.223 80 R C -0.464 175.804 176.300 -0.053 0.000 0.899 80 R CA 0.113 56.173 56.100 -0.066 0.000 1.059 80 R CB 0.144 30.411 30.300 -0.055 0.000 1.086 80 R HN 0.483 nan 8.270 nan 0.000 0.522 81 L N 1.206 122.393 121.223 -0.060 0.000 2.333 81 L HA 0.462 4.802 4.340 0.000 0.000 0.269 81 L C -0.286 176.554 176.870 -0.051 0.000 1.010 81 L CA -1.211 53.601 54.840 -0.047 0.000 0.818 81 L CB 1.825 43.859 42.059 -0.042 0.000 1.306 81 L HN -0.168 nan 8.230 nan 0.000 0.430 82 K N 0.673 121.051 120.400 -0.037 0.000 2.143 82 K HA 0.639 4.959 4.320 0.000 0.000 0.239 82 K C 0.206 176.785 176.600 -0.034 0.000 1.048 82 K CA 0.416 56.684 56.287 -0.032 0.000 0.867 82 K CB 0.263 32.750 32.500 -0.021 0.000 1.088 82 K HN 0.847 nan 8.250 nan 0.000 0.510 83 G N -0.132 108.653 108.800 -0.025 0.000 2.587 83 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 83 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 83 G C -1.298 173.589 174.900 -0.021 0.000 1.236 83 G CA -1.026 44.061 45.100 -0.021 0.000 0.820 83 G HN 0.576 nan 8.290 nan 0.000 0.645 84 N N -0.182 118.516 118.700 -0.005 0.000 2.479 84 N HA 0.464 5.204 4.740 0.000 0.000 0.257 84 N C 1.254 176.758 175.510 -0.010 0.000 1.232 84 N CA 0.476 53.533 53.050 0.011 0.000 0.920 84 N CB 0.940 39.450 38.487 0.038 0.000 1.105 84 N HN 0.875 nan 8.380 nan 0.000 0.444 85 T N -3.516 111.034 114.554 -0.008 0.000 3.145 85 T HA 0.287 4.637 4.350 0.000 0.000 0.281 85 T C 1.389 176.063 174.700 -0.044 0.000 1.003 85 T CA -0.306 61.722 62.100 -0.121 0.000 0.901 85 T CB 0.084 68.796 68.868 -0.260 0.000 1.112 85 T HN 0.468 nan 8.240 nan 0.000 0.535 86 G N 2.264 111.142 108.800 0.131 0.000 2.425 86 G HA2 -0.041 3.919 3.960 0.000 0.000 0.213 86 G HA3 -0.041 3.919 3.960 0.000 0.000 0.213 86 G C 1.245 176.211 174.900 0.110 0.000 1.201 86 G CA 0.509 45.734 45.100 0.208 0.000 0.799 86 G HN 0.550 nan 8.290 nan 0.000 0.534 87 E N 1.194 121.427 120.200 0.055 0.000 2.026 87 E HA -0.224 4.126 4.350 0.000 0.000 0.206 87 E C 2.458 179.049 176.600 -0.016 0.000 1.028 87 E CA 1.429 57.840 56.400 0.018 0.000 0.845 87 E CB -0.249 29.455 29.700 0.005 0.000 0.772 87 E HN 0.246 nan 8.360 nan 0.000 0.462 88 N N 0.839 119.511 118.700 -0.046 0.000 2.184 88 N HA -0.206 4.534 4.740 0.000 0.000 0.190 88 N C 1.872 177.327 175.510 -0.092 0.000 1.011 88 N CA 0.994 53.995 53.050 -0.083 0.000 0.867 88 N CB -0.441 37.978 38.487 -0.114 0.000 0.993 88 N HN 0.154 nan 8.380 nan 0.000 0.433 89 L N 0.822 121.998 121.223 -0.078 0.000 2.007 89 L HA 0.028 4.368 4.340 0.000 0.000 0.205 89 L C 1.878 178.751 176.870 0.005 0.000 1.073 89 L CA 1.318 56.156 54.840 -0.004 0.000 0.744 89 L CB -0.580 41.575 42.059 0.160 0.000 0.898 89 L HN 0.063 nan 8.230 nan 0.000 0.435 90 L N -0.068 121.167 121.223 0.019 0.000 2.447 90 L HA -0.147 4.193 4.340 0.000 0.000 0.225 90 L C 2.489 179.272 176.870 -0.146 0.000 1.148 90 L CA 0.716 55.543 54.840 -0.020 0.000 0.808 90 L CB -1.010 41.091 42.059 0.070 0.000 0.928 90 L HN 0.484 nan 8.230 nan 0.000 0.448 91 A N 0.457 123.188 122.820 -0.150 0.000 1.878 91 A HA -0.031 4.289 4.320 0.000 0.000 0.213 91 A C 2.170 179.605 177.584 -0.249 0.000 1.192 91 A CA 0.591 52.518 52.037 -0.183 0.000 0.619 91 A CB -0.434 18.478 19.000 -0.147 0.000 0.837 91 A HN 0.321 nan 8.150 nan 0.000 0.446 92 L N 0.009 121.084 121.223 -0.247 0.000 2.127 92 L HA -0.202 4.138 4.340 0.000 0.000 0.211 92 L C 2.289 178.825 176.870 -0.557 0.000 1.089 92 L CA 0.987 55.654 54.840 -0.289 0.000 0.757 92 L CB -0.782 41.192 42.059 -0.141 0.000 0.899 92 L HN 0.358 nan 8.230 nan 0.000 0.434 93 L N -0.626 120.151 121.223 -0.744 0.000 2.275 93 L HA -0.120 4.220 4.340 0.000 0.000 0.215 93 L C 2.230 178.685 176.870 -0.692 0.000 1.119 93 L CA 0.746 54.966 54.840 -1.032 0.000 0.790 93 L CB -0.320 40.755 42.059 -1.639 0.000 0.919 93 L HN 0.216 nan 8.230 nan 0.000 0.443 94 E N 0.231 120.175 120.200 -0.427 0.000 2.511 94 E HA 0.064 4.414 4.350 0.000 0.000 0.209 94 E C 1.833 178.380 176.600 -0.087 0.000 0.986 94 E CA 0.410 56.763 56.400 -0.077 0.000 0.974 94 E CB 0.386 30.141 29.700 0.091 0.000 1.030 94 E HN 0.186 nan 8.360 nan 0.000 0.490 95 G N 0.530 109.219 108.800 -0.186 0.000 2.848 95 G HA2 -0.073 3.887 3.960 0.000 0.000 0.208 95 G HA3 -0.073 3.887 3.960 0.000 0.000 0.208 95 G C 0.459 175.222 174.900 -0.229 0.000 1.152 95 G CA -0.290 44.702 45.100 -0.180 0.000 0.789 95 G HN 0.046 nan 8.290 nan 0.000 0.531 96 R N -0.340 120.046 120.500 -0.189 0.000 2.641 96 R HA 0.226 4.566 4.340 0.000 0.000 0.269 96 R C 1.221 177.435 176.300 -0.143 0.000 1.074 96 R CA -0.729 55.273 56.100 -0.162 0.000 1.133 96 R CB 0.904 31.139 30.300 -0.107 0.000 1.029 96 R HN 0.096 nan 8.270 nan 0.000 0.488 97 L N 2.807 123.946 121.223 -0.139 0.000 2.012 97 L HA -0.245 4.095 4.340 0.000 0.000 0.210 97 L C 1.948 178.803 176.870 -0.026 0.000 1.073 97 L CA 2.228 57.009 54.840 -0.098 0.000 0.748 97 L CB -0.713 41.327 42.059 -0.032 0.000 0.891 97 L HN 0.830 nan 8.230 nan 0.000 0.431 98 D N -1.701 118.701 120.400 0.003 0.000 2.265 98 D HA -0.248 4.392 4.640 0.000 0.000 0.208 98 D C 1.546 177.892 176.300 0.077 0.000 0.977 98 D CA 1.481 55.503 54.000 0.037 0.000 0.871 98 D CB -0.514 40.305 40.800 0.031 0.000 0.925 98 D HN 0.582 nan 8.370 nan 0.000 0.485 99 N N 0.093 118.830 118.700 0.060 0.000 2.420 99 N HA -0.037 4.703 4.740 0.000 0.000 0.185 99 N C 2.194 177.773 175.510 0.114 0.000 1.033 99 N CA 0.523 53.630 53.050 0.095 0.000 0.879 99 N CB 0.461 38.986 38.487 0.064 0.000 1.071 99 N HN 0.015 nan 8.380 nan 0.000 0.437 100 V N 1.872 121.834 119.914 0.081 0.000 2.252 100 V HA -0.225 3.895 4.120 0.000 0.000 0.249 100 V C 2.543 178.730 176.094 0.156 0.000 1.056 100 V CA 1.460 63.832 62.300 0.120 0.000 1.022 100 V CB -0.672 31.151 31.823 -0.000 0.000 0.641 100 V HN 0.065 nan 8.190 nan 0.000 0.445 101 V N -0.999 119.009 119.914 0.156 0.000 2.324 101 V HA -0.321 3.799 4.120 0.000 0.000 0.250 101 V C 2.256 178.536 176.094 0.310 0.000 1.060 101 V CA 2.590 65.043 62.300 0.256 0.000 1.042 101 V CB -0.844 31.082 31.823 0.173 0.000 0.650 101 V HN 0.656 nan 8.190 nan 0.000 0.450 102 Y N 1.672 122.015 120.300 0.072 0.000 2.224 102 Y HA -0.141 4.409 4.550 0.000 0.000 0.289 102 Y C 2.239 178.108 175.900 -0.051 0.000 1.146 102 Y CA 1.332 59.433 58.100 0.001 0.000 1.182 102 Y CB -0.144 38.271 38.460 -0.075 0.000 0.983 102 Y HN 0.150 nan 8.280 nan 0.000 0.524 103 R N -0.226 120.180 120.500 -0.157 0.000 2.363 103 R HA 0.124 4.464 4.340 0.000 0.000 0.236 103 R C 0.853 177.047 176.300 -0.176 0.000 0.966 103 R CA 0.365 56.312 56.100 -0.256 0.000 1.100 103 R CB -0.743 29.501 30.300 -0.093 0.000 1.125 103 R HN 0.485 nan 8.270 nan 0.000 0.514 104 M N -1.571 117.935 119.600 -0.156 0.000 2.300 104 M HA 0.235 4.715 4.480 0.000 0.000 0.313 104 M C 0.315 176.279 176.300 -0.560 0.000 0.988 104 M CA 0.325 55.487 55.300 -0.230 0.000 1.012 104 M CB 1.331 33.938 32.600 0.010 0.000 1.586 104 M HN 0.242 nan 8.290 nan 0.000 0.562 105 G N 0.903 109.404 108.800 -0.498 0.000 2.215 105 G HA2 -0.208 3.752 3.960 0.000 0.000 0.198 105 G HA3 -0.208 3.752 3.960 0.000 0.000 0.198 105 G C -0.213 174.357 174.900 -0.549 0.000 1.047 105 G CA -0.510 44.304 45.100 -0.478 0.000 0.747 105 G HN 0.397 nan 8.290 nan 0.000 0.495 106 F N 0.505 120.497 119.950 0.070 0.000 2.688 106 F HA 0.518 5.045 4.527 -0.000 0.000 0.310 106 F C 1.417 177.296 175.800 0.131 0.000 1.098 106 F CA -0.264 57.788 58.000 0.088 0.000 1.228 106 F CB 1.183 40.224 39.000 0.069 0.000 1.042 106 F HN 0.462 nan 8.300 nan 0.000 0.557 107 G N -0.696 108.311 108.800 0.346 0.000 2.563 107 G HA2 0.543 4.503 3.960 0.000 0.000 0.302 107 G HA3 0.543 4.503 3.960 0.000 0.000 0.302 107 G C 0.324 175.421 174.900 0.328 0.000 1.301 107 G CA -0.165 45.115 45.100 0.300 0.000 0.965 107 G HN 0.047 nan 8.290 nan 0.000 0.480 108 A N 0.165 123.104 122.820 0.199 0.000 2.067 108 A HA 0.423 4.743 4.320 0.000 0.000 0.217 108 A C 1.442 179.154 177.584 0.213 0.000 1.156 108 A CA 1.830 53.982 52.037 0.192 0.000 0.683 108 A CB -0.353 18.713 19.000 0.110 0.000 0.808 108 A HN 1.350 nan 8.150 nan 0.000 0.455 109 T N -5.513 109.027 114.554 -0.023 0.000 2.841 109 T HA 0.522 4.872 4.350 0.000 0.000 0.296 109 T C 0.410 174.491 174.700 -1.031 0.000 1.166 109 T CA -0.450 61.404 62.100 -0.410 0.000 1.007 109 T CB 1.659 70.433 68.868 -0.158 0.000 1.253 109 T HN 0.023 nan 8.240 nan 0.000 0.511 110 R N 0.961 120.702 120.500 -1.264 0.000 2.094 110 R HA -0.062 4.278 4.340 0.000 0.000 0.239 110 R C 2.547 178.687 176.300 -0.267 0.000 1.137 110 R CA 2.549 58.219 56.100 -0.716 0.000 0.943 110 R CB -1.297 28.876 30.300 -0.211 0.000 0.850 110 R HN 0.839 nan 8.270 nan 0.000 0.433 111 A N 0.143 122.865 122.820 -0.164 0.000 1.877 111 A HA -0.218 4.102 4.320 0.000 0.000 0.216 111 A C 2.140 179.703 177.584 -0.035 0.000 1.186 111 A CA 1.792 53.798 52.037 -0.051 0.000 0.620 111 A CB -0.743 18.264 19.000 0.011 0.000 0.822 111 A HN 0.614 nan 8.150 nan 0.000 0.443 112 E N -0.209 119.967 120.200 -0.039 0.000 2.118 112 E HA -0.148 4.202 4.350 0.000 0.000 0.195 112 E C 2.049 178.665 176.600 0.027 0.000 0.992 112 E CA 1.053 57.459 56.400 0.009 0.000 0.804 112 E CB -0.250 29.476 29.700 0.043 0.000 0.741 112 E HN 0.564 nan 8.360 nan 0.000 0.458 113 A N 0.946 123.785 122.820 0.032 0.000 1.930 113 A HA -0.144 4.176 4.320 0.000 0.000 0.217 113 A C 2.171 179.781 177.584 0.044 0.000 1.175 113 A CA 1.376 53.482 52.037 0.115 0.000 0.627 113 A CB -0.379 18.742 19.000 0.201 0.000 0.815 113 A HN 0.164 nan 8.150 nan 0.000 0.443 114 R N -1.102 119.395 120.500 -0.004 0.000 2.275 114 R HA -0.017 4.323 4.340 0.000 0.000 0.199 114 R C 1.961 178.208 176.300 -0.088 0.000 0.989 114 R CA 0.955 57.039 56.100 -0.026 0.000 1.016 114 R CB -0.016 30.280 30.300 -0.007 0.000 0.918 114 R HN 0.527 nan 8.270 nan 0.000 0.473 115 Q N -0.118 119.609 119.800 -0.122 0.000 2.389 115 Q HA 0.004 4.344 4.340 0.000 0.000 0.204 115 Q C 1.293 176.874 176.000 -0.698 0.000 0.944 115 Q CA 0.888 56.543 55.803 -0.247 0.000 0.908 115 Q CB 0.179 28.861 28.738 -0.093 0.000 1.002 115 Q HN 0.241 nan 8.270 nan 0.000 0.493 116 L N -1.033 119.938 121.223 -0.419 0.000 2.023 116 L HA -0.099 4.241 4.340 0.000 0.000 0.205 116 L C 2.166 178.865 176.870 -0.284 0.000 1.073 116 L CA 1.134 55.740 54.840 -0.389 0.000 0.745 116 L CB -1.002 41.009 42.059 -0.081 0.000 0.900 116 L HN 0.045 nan 8.230 nan 0.000 0.435 117 V N -0.946 118.877 119.914 -0.151 0.000 2.527 117 V HA -0.317 3.803 4.120 0.000 0.000 0.255 117 V C 2.439 178.480 176.094 -0.088 0.000 1.081 117 V CA 1.724 63.974 62.300 -0.083 0.000 1.092 117 V CB -0.910 30.892 31.823 -0.036 0.000 0.673 117 V HN 0.408 nan 8.190 nan 0.000 0.470 118 S N 0.539 116.143 115.700 -0.160 0.000 2.343 118 S HA -0.153 4.317 4.470 0.000 0.000 0.212 118 S C 1.506 176.080 174.600 -0.043 0.000 1.033 118 S CA 1.725 59.865 58.200 -0.101 0.000 1.004 118 S CB -0.387 62.757 63.200 -0.093 0.000 0.977 118 S HN 0.965 nan 8.310 nan 0.000 0.427 119 H N 0.567 119.647 119.070 0.017 0.000 2.605 119 H HA 0.512 5.068 4.556 0.000 0.000 0.308 119 H C -0.321 175.011 175.328 0.006 0.000 1.080 119 H CA -0.629 55.426 56.048 0.012 0.000 1.119 119 H CB -1.209 28.561 29.762 0.014 0.000 1.479 119 H HN 0.162 nan 8.280 nan 0.000 0.537 120 K N 0.212 120.694 120.400 0.137 0.000 3.490 120 K HA -0.213 4.107 4.320 0.000 0.000 0.273 120 K C 0.388 177.078 176.600 0.150 0.000 0.916 120 K CA 0.521 56.866 56.287 0.097 0.000 0.718 120 K CB -1.264 31.270 32.500 0.057 0.000 1.477 120 K HN 0.731 nan 8.250 nan 0.000 0.452 121 A N 0.274 123.215 122.820 0.203 0.000 2.348 121 A HA 0.177 4.497 4.320 0.000 0.000 0.224 121 A C 0.501 178.092 177.584 0.013 0.000 1.227 121 A CA -0.134 51.997 52.037 0.156 0.000 0.885 121 A CB 0.312 19.502 19.000 0.316 0.000 0.933 121 A HN 0.377 nan 8.150 nan 0.000 0.506 122 I N 0.587 121.142 120.570 -0.025 0.000 2.664 122 I HA 0.683 4.853 4.170 0.000 0.000 0.308 122 I C -0.149 175.938 176.117 -0.051 0.000 0.984 122 I CA -0.789 60.464 61.300 -0.078 0.000 1.213 122 I CB 1.393 39.349 38.000 -0.073 0.000 1.379 122 I HN 0.478 nan 8.210 nan 0.000 0.501 123 M N 4.712 124.272 119.600 -0.066 0.000 2.790 123 M HA 0.622 5.102 4.480 0.000 0.000 0.272 123 M C -2.105 174.176 176.300 -0.032 0.000 1.168 123 M CA -0.875 54.404 55.300 -0.035 0.000 0.829 123 M CB 1.821 34.404 32.600 -0.029 0.000 1.675 123 M HN 0.120 nan 8.290 nan 0.000 0.505 124 V N 2.723 122.635 119.914 -0.004 0.000 2.638 124 V HA 0.537 4.657 4.120 0.000 0.000 0.306 124 V C -0.049 176.053 176.094 0.012 0.000 1.052 124 V CA -0.355 61.956 62.300 0.017 0.000 0.885 124 V CB 1.496 33.356 31.823 0.063 0.000 0.999 124 V HN 1.105 nan 8.190 nan 0.000 0.424 125 N N 3.530 122.239 118.700 0.016 0.000 1.222 125 N HA -0.243 4.497 4.740 0.000 0.000 0.134 125 N C 1.339 176.850 175.510 0.001 0.000 0.787 125 N CA 1.861 54.918 53.050 0.012 0.000 0.929 125 N CB -1.182 37.313 38.487 0.013 0.000 1.170 125 N HN 0.936 nan 8.380 nan 0.000 0.541 126 G N 0.151 108.950 108.800 -0.003 0.000 2.662 126 G HA2 0.011 3.971 3.960 0.000 0.000 0.212 126 G HA3 0.011 3.971 3.960 0.000 0.000 0.212 126 G C 0.700 175.592 174.900 -0.013 0.000 1.141 126 G CA 0.677 45.772 45.100 -0.008 0.000 0.797 126 G HN 0.543 nan 8.290 nan 0.000 0.531 127 R N 1.362 121.851 120.500 -0.019 0.000 2.340 127 R HA 0.365 4.705 4.340 0.000 0.000 0.300 127 R C 0.069 176.353 176.300 -0.026 0.000 1.069 127 R CA -0.388 55.695 56.100 -0.029 0.000 0.984 127 R CB 0.699 30.968 30.300 -0.051 0.000 1.003 127 R HN 0.050 nan 8.270 nan 0.000 0.459 128 V N 3.020 122.920 119.914 -0.024 0.000 2.607 128 V HA 0.717 4.837 4.120 0.000 0.000 0.289 128 V C -0.072 176.011 176.094 -0.018 0.000 1.053 128 V CA -0.643 61.648 62.300 -0.016 0.000 0.996 128 V CB 1.381 33.200 31.823 -0.008 0.000 0.995 128 V HN 0.465 nan 8.190 nan 0.000 0.476 129 V N 3.596 123.507 119.914 -0.004 0.000 3.160 129 V HA 0.692 4.812 4.120 0.000 0.000 0.310 129 V C 0.093 176.198 176.094 0.019 0.000 1.181 129 V CA -0.088 62.218 62.300 0.010 0.000 1.047 129 V CB 2.147 34.001 31.823 0.053 0.000 1.068 129 V HN 1.063 nan 8.190 nan 0.000 0.441 130 N N -0.540 118.181 118.700 0.036 0.000 1.844 130 N HA 0.050 4.790 4.740 0.000 0.000 0.232 130 N C -0.572 174.963 175.510 0.042 0.000 1.452 130 N CA -0.178 52.887 53.050 0.025 0.000 0.701 130 N CB 0.439 38.936 38.487 0.016 0.000 1.038 130 N HN 0.571 nan 8.380 nan 0.000 0.573 131 I N 2.060 122.676 120.570 0.076 0.000 2.297 131 I HA 0.393 4.563 4.170 0.000 0.000 0.291 131 I C 1.364 177.547 176.117 0.110 0.000 1.033 131 I CA -0.343 61.015 61.300 0.097 0.000 1.253 131 I CB 1.607 39.685 38.000 0.130 0.000 1.396 131 I HN 0.133 nan 8.210 nan 0.000 0.476 132 A N 3.779 126.642 122.820 0.072 0.000 2.123 132 A HA -0.010 4.310 4.320 0.000 0.000 0.214 132 A C 1.975 179.590 177.584 0.051 0.000 1.152 132 A CA 0.789 52.855 52.037 0.048 0.000 0.728 132 A CB -0.074 18.951 19.000 0.041 0.000 0.814 132 A HN 0.655 nan 8.150 nan 0.000 0.464 133 S N -1.171 114.582 115.700 0.088 0.000 2.593 133 S HA 0.139 4.609 4.470 0.000 0.000 0.217 133 S C 0.100 174.773 174.600 0.122 0.000 0.966 133 S CA -0.353 57.909 58.200 0.103 0.000 0.914 133 S CB -0.354 62.910 63.200 0.106 0.000 0.776 133 S HN 0.561 nan 8.310 nan 0.000 0.523 134 Y N 3.578 123.883 120.300 0.009 0.000 2.335 134 Y HA 0.356 4.906 4.550 -0.000 0.000 0.331 134 Y C 0.057 175.940 175.900 -0.029 0.000 1.094 134 Y CA -0.875 57.219 58.100 -0.010 0.000 1.253 134 Y CB 0.355 38.803 38.460 -0.019 0.000 1.203 134 Y HN 0.047 nan 8.280 nan 0.000 0.508 135 Q N 4.875 124.148 119.800 -0.878 0.000 2.312 135 Q HA 0.393 4.733 4.340 0.000 0.000 0.263 135 Q C -0.952 174.481 176.000 -0.945 0.000 0.995 135 Q CA -1.001 54.412 55.803 -0.649 0.000 0.853 135 Q CB 2.241 30.788 28.738 -0.318 0.000 1.300 135 Q HN 0.551 nan 8.270 nan 0.000 0.448 136 V N 2.167 121.674 119.914 -0.677 0.000 2.470 136 V HA 0.136 4.256 4.120 0.000 0.000 0.276 136 V C 0.420 176.213 176.094 -0.503 0.000 1.040 136 V CA 0.001 61.895 62.300 -0.675 0.000 1.008 136 V CB 0.653 31.933 31.823 -0.906 0.000 0.990 136 V HN 0.642 nan 8.190 nan 0.000 0.477 137 S N 6.862 122.402 115.700 -0.267 0.000 2.616 137 S HA 0.427 4.897 4.470 0.000 0.000 0.277 137 S C -2.362 172.352 174.600 0.189 0.000 1.234 137 S CA -1.025 57.161 58.200 -0.023 0.000 1.028 137 S CB 1.175 64.402 63.200 0.046 0.000 0.988 137 S HN 0.585 nan 8.310 nan 0.000 0.522 138 P HA -0.025 nan 4.420 nan 0.000 0.263 138 P C -0.372 177.106 177.300 0.297 0.000 1.168 138 P CA 0.568 63.913 63.100 0.409 0.000 0.759 138 P CB 0.046 31.864 31.700 0.196 0.000 0.782 139 N N 0.068 118.945 118.700 0.295 0.000 2.753 139 N HA -0.156 4.584 4.740 0.000 0.000 0.252 139 N C -0.975 174.637 175.510 0.170 0.000 1.071 139 N CA 0.990 54.147 53.050 0.178 0.000 0.690 139 N CB -1.349 37.203 38.487 0.109 0.000 0.906 139 N HN 0.531 nan 8.380 nan 0.000 0.552 140 D N -0.838 119.689 120.400 0.212 0.000 2.477 140 D HA 0.693 5.333 4.640 0.000 0.000 0.234 140 D C -0.423 175.966 176.300 0.147 0.000 1.048 140 D CA -0.386 53.704 54.000 0.149 0.000 0.959 140 D CB 2.115 42.986 40.800 0.119 0.000 1.408 140 D HN -0.075 nan 8.370 nan 0.000 0.496 141 V N 1.080 121.055 119.914 0.102 0.000 2.588 141 V HA 0.559 4.679 4.120 0.000 0.000 0.304 141 V C -0.950 175.183 176.094 0.065 0.000 1.042 141 V CA -0.844 61.508 62.300 0.088 0.000 0.877 141 V CB 1.908 33.770 31.823 0.065 0.000 0.996 141 V HN 0.363 nan 8.190 nan 0.000 0.425 142 V N 4.271 124.222 119.914 0.062 0.000 2.444 142 V HA 0.835 4.955 4.120 0.000 0.000 0.294 142 V C -0.303 175.791 176.094 -0.000 0.000 1.022 142 V CA 0.192 62.503 62.300 0.018 0.000 0.850 142 V CB 1.951 33.783 31.823 0.014 0.000 0.992 142 V HN 0.963 nan 8.190 nan 0.000 0.426 143 S N 6.375 122.052 115.700 -0.037 0.000 2.566 143 S HA 0.715 5.185 4.470 0.000 0.000 0.298 143 S C -0.308 174.211 174.600 -0.134 0.000 1.083 143 S CA -0.852 57.314 58.200 -0.056 0.000 0.978 143 S CB 1.514 64.704 63.200 -0.016 0.000 1.073 143 S HN 1.030 nan 8.310 nan 0.000 0.491 144 I N 0.973 121.421 120.570 -0.203 0.000 2.764 144 I HA 0.531 4.701 4.170 0.000 0.000 0.294 144 I C 0.598 176.658 176.117 -0.096 0.000 1.045 144 I CA -1.077 60.084 61.300 -0.232 0.000 1.340 144 I CB 0.477 38.271 38.000 -0.344 0.000 1.436 144 I HN 0.737 nan 8.210 nan 0.000 0.567 145 R N 2.637 123.098 120.500 -0.064 0.000 2.478 145 R HA -0.125 4.215 4.340 0.000 0.000 0.281 145 R C 0.747 177.043 176.300 -0.007 0.000 0.939 145 R CA 0.358 56.446 56.100 -0.020 0.000 1.120 145 R CB 0.445 30.748 30.300 0.005 0.000 0.885 145 R HN 0.785 nan 8.270 nan 0.000 0.415 146 E N 3.526 123.726 120.200 -0.000 0.000 2.028 146 E HA -0.280 4.070 4.350 0.000 0.000 0.217 146 E C 0.504 177.113 176.600 0.014 0.000 1.039 146 E CA 2.526 58.931 56.400 0.008 0.000 0.882 146 E CB -0.146 29.557 29.700 0.005 0.000 0.794 146 E HN 0.700 nan 8.360 nan 0.000 0.488 147 K N 0.031 120.435 120.400 0.008 0.000 3.387 147 K HA 0.251 4.571 4.320 0.000 0.000 0.300 147 K C 0.381 176.987 176.600 0.010 0.000 0.980 147 K CA 0.740 57.030 56.287 0.005 0.000 1.098 147 K CB 0.062 32.557 32.500 -0.008 0.000 1.227 147 K HN 0.147 nan 8.250 nan 0.000 0.367 148 A N 0.870 123.709 122.820 0.031 0.000 2.664 148 A HA 0.107 4.427 4.320 0.000 0.000 0.222 148 A C 1.105 178.739 177.584 0.084 0.000 1.320 148 A CA -0.518 51.555 52.037 0.060 0.000 1.029 148 A CB 0.325 19.369 19.000 0.074 0.000 1.318 148 A HN 0.319 nan 8.150 nan 0.000 0.589 149 K N 0.429 120.871 120.400 0.070 0.000 2.432 149 K HA 0.073 4.393 4.320 0.000 0.000 0.196 149 K C 0.634 177.276 176.600 0.070 0.000 1.038 149 K CA 0.623 56.964 56.287 0.090 0.000 0.986 149 K CB 0.170 32.714 32.500 0.073 0.000 0.782 149 K HN 0.074 nan 8.250 nan 0.000 0.485 150 K N 0.834 121.265 120.400 0.052 0.000 2.374 150 K HA 0.119 4.439 4.320 0.000 0.000 0.202 150 K C 0.163 176.784 176.600 0.035 0.000 1.040 150 K CA 0.184 56.493 56.287 0.037 0.000 1.085 150 K CB 0.581 33.095 32.500 0.023 0.000 0.873 150 K HN 0.243 nan 8.250 nan 0.000 0.539 151 Q N 0.364 120.193 119.800 0.048 0.000 2.417 151 Q HA 0.153 4.493 4.340 0.000 0.000 0.241 151 Q C 0.513 176.544 176.000 0.051 0.000 1.008 151 Q CA 0.122 55.954 55.803 0.047 0.000 0.901 151 Q CB 0.680 29.460 28.738 0.071 0.000 1.259 151 Q HN -0.074 nan 8.270 nan 0.000 0.489 152 S N 0.469 116.195 115.700 0.043 0.000 2.524 152 S HA 0.041 4.511 4.470 0.000 0.000 0.216 152 S C 1.398 176.029 174.600 0.052 0.000 0.987 152 S CA 0.013 58.238 58.200 0.042 0.000 0.909 152 S CB 0.180 63.399 63.200 0.031 0.000 0.781 152 S HN 0.436 nan 8.310 nan 0.000 0.521 153 R N 0.905 121.444 120.500 0.065 0.000 2.075 153 R HA -0.010 4.330 4.340 0.000 0.000 0.232 153 R C 1.952 178.308 176.300 0.093 0.000 1.126 153 R CA 1.274 57.423 56.100 0.080 0.000 0.963 153 R CB -0.435 29.925 30.300 0.101 0.000 0.858 153 R HN 0.268 nan 8.270 nan 0.000 0.435 154 V N 1.194 121.173 119.914 0.109 0.000 2.379 154 V HA -0.186 3.934 4.120 0.000 0.000 0.245 154 V C 2.043 178.191 176.094 0.090 0.000 1.044 154 V CA 1.532 63.910 62.300 0.129 0.000 1.036 154 V CB -0.367 31.564 31.823 0.179 0.000 0.664 154 V HN 0.277 nan 8.190 nan 0.000 0.453 155 K N 1.043 121.485 120.400 0.070 0.000 2.032 155 K HA -0.147 4.173 4.320 0.000 0.000 0.209 155 K C 2.055 178.675 176.600 0.034 0.000 1.048 155 K CA 1.647 57.962 56.287 0.047 0.000 0.927 155 K CB -0.487 32.036 32.500 0.040 0.000 0.712 155 K HN 0.453 nan 8.250 nan 0.000 0.441 156 A N 0.520 123.364 122.820 0.039 0.000 2.277 156 A HA 0.030 4.350 4.320 0.000 0.000 0.208 156 A C 1.752 179.356 177.584 0.033 0.000 1.202 156 A CA 1.395 53.452 52.037 0.034 0.000 0.762 156 A CB -0.421 18.603 19.000 0.040 0.000 0.770 156 A HN 0.354 nan 8.150 nan 0.000 0.487 157 A N -1.340 121.498 122.820 0.029 0.000 2.358 157 A HA 0.430 4.750 4.320 0.000 0.000 0.223 157 A C 1.655 179.223 177.584 -0.028 0.000 1.218 157 A CA 0.046 52.093 52.037 0.018 0.000 0.942 157 A CB -0.076 18.948 19.000 0.040 0.000 1.005 157 A HN 0.362 nan 8.150 nan 0.000 0.514 158 L N 0.525 121.733 121.223 -0.026 0.000 2.056 158 L HA -0.214 4.126 4.340 0.000 0.000 0.207 158 L C 2.567 179.408 176.870 -0.048 0.000 1.078 158 L CA 1.873 56.684 54.840 -0.049 0.000 0.749 158 L CB -0.653 41.392 42.059 -0.024 0.000 0.901 158 L HN 0.659 nan 8.230 nan 0.000 0.433 159 E N 1.121 121.304 120.200 -0.027 0.000 2.026 159 E HA -0.290 4.060 4.350 0.000 0.000 0.206 159 E C 2.104 178.683 176.600 -0.035 0.000 1.028 159 E CA 1.698 58.083 56.400 -0.025 0.000 0.845 159 E CB -0.851 28.843 29.700 -0.009 0.000 0.772 159 E HN 0.398 nan 8.360 nan 0.000 0.462 160 L N 0.631 121.836 121.223 -0.029 0.000 2.265 160 L HA -0.135 4.205 4.340 0.000 0.000 0.215 160 L C 2.692 179.518 176.870 -0.074 0.000 1.117 160 L CA 0.813 55.632 54.840 -0.034 0.000 0.782 160 L CB -0.576 41.479 42.059 -0.007 0.000 0.914 160 L HN 0.320 nan 8.230 nan 0.000 0.441 161 A N 0.251 123.011 122.820 -0.100 0.000 1.969 161 A HA -0.176 4.144 4.320 0.000 0.000 0.218 161 A C 2.143 179.648 177.584 -0.131 0.000 1.169 161 A CA 1.344 53.291 52.037 -0.150 0.000 0.635 161 A CB -0.278 18.609 19.000 -0.188 0.000 0.810 161 A HN 0.453 nan 8.150 nan 0.000 0.445 162 E N -0.201 119.941 120.200 -0.096 0.000 2.208 162 E HA -0.155 4.195 4.350 0.000 0.000 0.193 162 E C 1.729 178.285 176.600 -0.074 0.000 0.988 162 E CA 1.108 57.460 56.400 -0.081 0.000 0.828 162 E CB -0.105 29.559 29.700 -0.059 0.000 0.763 162 E HN 0.744 nan 8.360 nan 0.000 0.478 163 Q N 0.254 120.013 119.800 -0.070 0.000 2.360 163 Q HA 0.091 4.431 4.340 0.000 0.000 0.202 163 Q C 0.521 176.478 176.000 -0.072 0.000 0.915 163 Q CA -0.166 55.603 55.803 -0.058 0.000 0.943 163 Q CB 0.359 29.073 28.738 -0.039 0.000 1.064 163 Q HN 0.039 nan 8.270 nan 0.000 0.511 164 R N 1.585 122.023 120.500 -0.104 0.000 2.615 164 R HA -0.022 4.318 4.340 0.000 0.000 0.270 164 R C 1.022 177.251 176.300 -0.118 0.000 1.081 164 R CA 0.097 56.119 56.100 -0.130 0.000 1.154 164 R CB 0.575 30.763 30.300 -0.186 0.000 1.063 164 R HN 0.222 nan 8.270 nan 0.000 0.519 165 E N 2.232 122.361 120.200 -0.119 0.000 2.418 165 E HA -0.127 4.223 4.350 0.000 0.000 0.197 165 E C -0.537 175.973 176.600 -0.150 0.000 1.026 165 E CA 0.252 56.586 56.400 -0.111 0.000 0.862 165 E CB 0.115 29.761 29.700 -0.089 0.000 0.799 165 E HN 0.407 nan 8.360 nan 0.000 0.518 166 K N 0.353 120.641 120.400 -0.186 0.000 3.549 166 K HA -0.079 4.241 4.320 0.000 0.000 0.275 166 K C -2.444 173.957 176.600 -0.332 0.000 1.060 166 K CA 0.383 56.534 56.287 -0.227 0.000 0.812 166 K CB -2.130 30.259 32.500 -0.185 0.000 1.374 166 K HN 0.317 nan 8.250 nan 0.000 0.455 167 P HA -0.058 nan 4.420 nan 0.000 0.266 167 P C 1.014 177.646 177.300 -1.114 0.000 1.186 167 P CA 0.463 63.064 63.100 -0.832 0.000 0.767 167 P CB 0.400 31.658 31.700 -0.736 0.000 0.820 168 T N -2.729 110.878 114.554 -1.578 0.000 3.092 168 T HA 0.154 4.504 4.350 0.000 0.000 0.258 168 T C 0.162 174.499 174.700 -0.605 0.000 1.031 168 T CA -0.236 61.382 62.100 -0.804 0.000 0.925 168 T CB -0.627 67.975 68.868 -0.443 0.000 1.036 168 T HN 0.578 nan 8.240 nan 0.000 0.544 169 W N 1.946 123.104 121.300 -0.236 0.000 2.818 169 W HA 0.712 5.372 4.660 0.000 0.000 0.403 169 W C -0.585 175.552 176.519 -0.637 0.000 0.991 169 W CA -1.373 55.725 57.345 -0.412 0.000 1.925 169 W CB -0.396 28.789 29.460 -0.459 0.000 1.166 169 W HN 0.207 nan 8.180 nan 0.000 0.605 170 L N -2.179 118.679 121.223 -0.608 0.000 2.765 170 L HA 0.648 4.988 4.340 0.000 0.000 0.263 170 L C -0.858 175.857 176.870 -0.259 0.000 1.068 170 L CA -1.903 52.736 54.840 -0.335 0.000 0.903 170 L CB 1.384 43.389 42.059 -0.090 0.000 1.512 170 L HN -0.059 nan 8.230 nan 0.000 0.404 171 E N 0.250 120.384 120.200 -0.111 0.000 2.183 171 E HA 0.737 5.087 4.350 0.000 0.000 0.271 171 E C -1.736 174.809 176.600 -0.091 0.000 0.919 171 E CA -0.894 55.448 56.400 -0.098 0.000 0.781 171 E CB 2.246 31.927 29.700 -0.032 0.000 1.140 171 E HN 0.582 nan 8.360 nan 0.000 0.402 172 V N 4.791 124.623 119.914 -0.136 0.000 2.417 172 V HA 0.250 4.370 4.120 0.000 0.000 0.291 172 V C -0.133 175.868 176.094 -0.155 0.000 1.024 172 V CA -0.806 61.392 62.300 -0.170 0.000 0.861 172 V CB 1.587 33.292 31.823 -0.198 0.000 0.985 172 V HN 0.754 nan 8.190 nan 0.000 0.436 173 D N 3.256 123.537 120.400 -0.199 0.000 2.466 173 D HA 0.724 5.364 4.640 0.000 0.000 0.262 173 D C 0.512 176.713 176.300 -0.165 0.000 1.177 173 D CA -0.006 53.900 54.000 -0.156 0.000 1.035 173 D CB 2.245 42.951 40.800 -0.156 0.000 1.105 173 D HN 0.633 nan 8.370 nan 0.000 0.551 174 A N -1.245 121.511 122.820 -0.107 0.000 2.577 174 A HA 0.443 4.763 4.320 0.000 0.000 0.195 174 A C 0.733 178.290 177.584 -0.046 0.000 1.407 174 A CA 0.567 52.552 52.037 -0.087 0.000 1.056 174 A CB 0.230 19.186 19.000 -0.073 0.000 1.165 174 A HN 0.609 nan 8.150 nan 0.000 0.472 175 G N -0.164 108.621 108.800 -0.025 0.000 4.452 175 G HA2 0.048 4.008 3.960 0.000 0.000 0.157 175 G HA3 0.048 4.008 3.960 0.000 0.000 0.157 175 G C 0.979 175.895 174.900 0.027 0.000 0.823 175 G CA 0.804 45.906 45.100 0.004 0.000 0.808 175 G HN 0.238 nan 8.290 nan 0.000 0.443 176 K N 0.289 120.705 120.400 0.027 0.000 2.057 176 K HA 0.120 4.440 4.320 0.000 0.000 0.207 176 K C 1.250 177.915 176.600 0.107 0.000 1.049 176 K CA 1.195 57.514 56.287 0.054 0.000 0.931 176 K CB -0.330 32.197 32.500 0.045 0.000 0.714 176 K HN 0.235 nan 8.250 nan 0.000 0.440 177 M N 0.892 120.589 119.600 0.162 0.000 2.297 177 M HA -0.221 4.259 4.480 0.000 0.000 0.200 177 M C -0.869 175.652 176.300 0.368 0.000 0.414 177 M CA 0.916 56.417 55.300 0.336 0.000 0.449 177 M CB -1.364 31.374 32.600 0.230 0.000 1.436 177 M HN 0.384 nan 8.290 nan 0.000 0.912 178 E N -0.584 119.878 120.200 0.437 0.000 2.933 178 E HA 0.412 4.762 4.350 0.000 0.000 0.372 178 E C -0.001 176.767 176.600 0.280 0.000 1.011 178 E CA 0.176 56.730 56.400 0.256 0.000 0.704 178 E CB 0.565 30.338 29.700 0.122 0.000 1.423 178 E HN 0.410 nan 8.360 nan 0.000 0.420 179 G N 1.574 110.595 108.800 0.368 0.000 2.621 179 G HA2 0.566 4.526 3.960 0.000 0.000 0.271 179 G HA3 0.566 4.526 3.960 0.000 0.000 0.271 179 G C -0.449 174.559 174.900 0.179 0.000 1.236 179 G CA 0.039 45.319 45.100 0.300 0.000 0.958 179 G HN 0.308 nan 8.290 nan 0.000 0.512 180 T N -0.151 114.500 114.554 0.161 0.000 3.237 180 T HA 0.360 4.710 4.350 0.000 0.000 0.319 180 T C -1.482 173.333 174.700 0.191 0.000 1.037 180 T CA -0.243 61.943 62.100 0.143 0.000 1.048 180 T CB 1.253 70.167 68.868 0.077 0.000 1.081 180 T HN 0.378 nan 8.240 nan 0.000 0.455 181 F N 3.444 123.433 119.950 0.066 0.000 2.425 181 F HA 0.654 5.181 4.527 0.000 0.000 0.331 181 F C 0.972 176.818 175.800 0.076 0.000 1.085 181 F CA -0.572 57.478 58.000 0.083 0.000 1.028 181 F CB 1.227 40.283 39.000 0.093 0.000 1.177 181 F HN 0.662 nan 8.300 nan 0.000 0.487 182 K N 1.927 122.220 120.400 -0.179 0.000 2.596 182 K HA 0.380 4.700 4.320 0.000 0.000 0.202 182 K C -0.318 176.230 176.600 -0.087 0.000 1.638 182 K CA -0.470 55.784 56.287 -0.054 0.000 1.022 182 K CB 0.614 33.074 32.500 -0.066 0.000 1.382 182 K HN 0.536 nan 8.250 nan 0.000 0.622 183 R N 1.300 121.656 120.500 -0.240 0.000 2.762 183 R HA 0.262 4.602 4.340 0.000 0.000 0.271 183 R C -1.470 174.783 176.300 -0.079 0.000 1.038 183 R CA -1.286 54.773 56.100 -0.070 0.000 0.906 183 R CB 1.042 31.350 30.300 0.013 0.000 1.259 183 R HN 0.120 nan 8.270 nan 0.000 0.457 184 K N 1.303 121.705 120.400 0.005 0.000 2.485 184 K HA 0.147 4.467 4.320 0.000 0.000 0.277 184 K C -2.392 174.054 176.600 -0.256 0.000 0.990 184 K CA -1.112 55.154 56.287 -0.034 0.000 0.994 184 K CB -0.090 32.375 32.500 -0.059 0.000 0.906 184 K HN 0.086 nan 8.250 nan 0.000 0.488 185 P HA -0.103 nan 4.420 nan 0.000 0.266 185 P C -1.036 175.777 177.300 -0.810 0.000 1.186 185 P CA 0.400 62.913 63.100 -0.977 0.000 0.767 185 P CB 0.422 31.843 31.700 -0.465 0.000 0.820 186 E N 1.073 120.617 120.200 -1.093 0.000 2.290 186 E HA 0.232 4.582 4.350 0.000 0.000 0.274 186 E C -0.499 175.884 176.600 -0.361 0.000 0.889 186 E CA -0.859 55.197 56.400 -0.573 0.000 0.760 186 E CB 1.121 30.559 29.700 -0.435 0.000 1.206 186 E HN 0.165 nan 8.360 nan 0.000 0.419 187 R N 2.984 123.384 120.500 -0.167 0.000 4.792 187 R HA 0.172 4.512 4.340 0.000 0.000 0.205 187 R C -0.344 175.947 176.300 -0.016 0.000 1.875 187 R CA 0.250 56.310 56.100 -0.068 0.000 1.588 187 R CB -0.175 30.102 30.300 -0.038 0.000 1.401 187 R HN 0.258 nan 8.270 nan 0.000 0.834 188 S N 0.078 115.783 115.700 0.009 0.000 2.556 188 S HA 0.093 4.563 4.470 0.000 0.000 0.216 188 S C 0.064 174.714 174.600 0.084 0.000 0.970 188 S CA -0.064 58.176 58.200 0.067 0.000 0.912 188 S CB 0.474 63.756 63.200 0.137 0.000 0.790 188 S HN 0.557 nan 8.310 nan 0.000 0.504 189 D N -0.004 120.442 120.400 0.078 0.000 2.489 189 D HA 0.122 4.762 4.640 0.000 0.000 0.343 189 D C -0.197 176.152 176.300 0.082 0.000 1.295 189 D CA 0.061 54.118 54.000 0.095 0.000 0.908 189 D CB 0.303 41.197 40.800 0.156 0.000 1.382 189 D HN 0.245 nan 8.370 nan 0.000 0.468 190 L N 2.098 123.359 121.223 0.063 0.000 2.865 190 L HA 0.250 4.590 4.340 0.000 0.000 0.233 190 L C 0.556 177.472 176.870 0.077 0.000 1.320 190 L CA 0.152 55.044 54.840 0.087 0.000 1.225 190 L CB -0.240 41.863 42.059 0.074 0.000 1.542 190 L HN -0.041 nan 8.230 nan 0.000 0.432 191 S N -3.071 112.667 115.700 0.063 0.000 2.551 191 S HA 0.110 4.580 4.470 0.000 0.000 0.236 191 S C 1.230 175.851 174.600 0.036 0.000 0.915 191 S CA 0.186 58.413 58.200 0.045 0.000 1.525 191 S CB 0.099 63.323 63.200 0.040 0.000 1.256 191 S HN 0.280 nan 8.310 nan 0.000 0.641 192 A N 2.070 124.914 122.820 0.040 0.000 1.898 192 A HA 0.072 4.392 4.320 0.000 0.000 0.216 192 A C 1.691 179.287 177.584 0.021 0.000 1.181 192 A CA 2.036 54.092 52.037 0.032 0.000 0.620 192 A CB -0.462 18.559 19.000 0.034 0.000 0.819 192 A HN 0.479 nan 8.150 nan 0.000 0.442 193 D N -1.796 118.613 120.400 0.015 0.000 2.540 193 D HA 0.279 4.919 4.640 0.000 0.000 0.229 193 D C -0.140 176.161 176.300 0.001 0.000 1.250 193 D CA -0.196 53.807 54.000 0.004 0.000 0.817 193 D CB 0.152 40.949 40.800 -0.006 0.000 1.060 193 D HN 0.397 nan 8.370 nan 0.000 0.508 194 I N -0.134 120.441 120.570 0.009 0.000 2.740 194 I HA 0.504 4.674 4.170 0.000 0.000 0.303 194 I C -0.587 175.507 176.117 -0.038 0.000 1.044 194 I CA -1.061 60.248 61.300 0.015 0.000 1.064 194 I CB 2.138 40.187 38.000 0.082 0.000 1.249 194 I HN -0.248 nan 8.210 nan 0.000 0.433 195 N N 1.387 120.027 118.700 -0.100 0.000 2.331 195 N HA 0.153 4.893 4.740 0.000 0.000 0.280 195 N C 0.194 175.639 175.510 -0.108 0.000 1.155 195 N CA -0.811 52.109 53.050 -0.217 0.000 0.822 195 N CB 2.082 40.098 38.487 -0.786 0.000 1.619 195 N HN 0.725 nan 8.380 nan 0.000 0.476 196 E N 0.800 120.990 120.200 -0.018 0.000 2.153 196 E HA -0.314 4.036 4.350 0.000 0.000 0.194 196 E C 1.097 177.753 176.600 0.093 0.000 0.988 196 E CA 1.370 57.815 56.400 0.074 0.000 0.811 196 E CB -0.290 29.471 29.700 0.101 0.000 0.746 196 E HN 0.791 nan 8.360 nan 0.000 0.466 197 H N 1.036 120.151 119.070 0.075 0.000 2.423 197 H HA 0.002 4.558 4.556 -0.000 0.000 0.297 197 H C 2.091 177.445 175.328 0.042 0.000 1.075 197 H CA 0.878 56.960 56.048 0.056 0.000 1.342 197 H CB -0.257 29.528 29.762 0.038 0.000 1.395 197 H HN 0.204 nan 8.280 nan 0.000 0.530 198 L N 1.402 122.568 121.223 -0.095 0.000 1.973 198 L HA -0.138 4.202 4.340 0.000 0.000 0.208 198 L C 3.097 179.962 176.870 -0.008 0.000 1.073 198 L CA 1.500 56.340 54.840 -0.001 0.000 0.746 198 L CB -0.417 41.592 42.059 -0.084 0.000 0.891 198 L HN 0.302 nan 8.230 nan 0.000 0.433 199 I N -2.748 117.801 120.570 -0.034 0.000 2.335 199 I HA -0.217 3.953 4.170 0.000 0.000 0.251 199 I C 2.392 178.442 176.117 -0.111 0.000 1.129 199 I CA 1.315 62.546 61.300 -0.115 0.000 1.402 199 I CB -0.610 37.387 38.000 -0.005 0.000 1.069 199 I HN 0.070 nan 8.210 nan 0.000 0.424 200 V N 1.418 121.370 119.914 0.062 0.000 3.217 200 V HA -0.120 4.000 4.120 0.000 0.000 0.264 200 V C 2.313 178.441 176.094 0.056 0.000 1.135 200 V CA 1.518 63.883 62.300 0.110 0.000 1.142 200 V CB -0.491 31.437 31.823 0.175 0.000 0.754 200 V HN 0.472 nan 8.190 nan 0.000 0.484 201 E N -0.354 119.858 120.200 0.019 0.000 2.051 201 E HA -0.148 4.202 4.350 0.000 0.000 0.189 201 E C 2.103 178.681 176.600 -0.038 0.000 0.979 201 E CA 1.225 57.629 56.400 0.006 0.000 0.803 201 E CB -0.098 29.608 29.700 0.009 0.000 0.761 201 E HN 0.489 nan 8.360 nan 0.000 0.451 202 L N 0.162 121.319 121.223 -0.110 0.000 1.970 202 L HA -0.228 4.112 4.340 0.000 0.000 0.212 202 L C 2.269 179.047 176.870 -0.153 0.000 1.071 202 L CA 1.698 56.434 54.840 -0.174 0.000 0.751 202 L CB -0.875 40.992 42.059 -0.319 0.000 0.889 202 L HN 0.196 nan 8.230 nan 0.000 0.432 203 Y N -0.617 119.554 120.300 -0.215 0.000 2.228 203 Y HA -0.320 4.230 4.550 -0.000 0.000 0.285 203 Y C 2.650 178.465 175.900 -0.142 0.000 1.178 203 Y CA 1.209 59.147 58.100 -0.270 0.000 1.202 203 Y CB -0.368 37.753 38.460 -0.564 0.000 0.974 203 Y HN 0.192 nan 8.280 nan 0.000 0.527 204 S N -0.881 114.853 115.700 0.057 0.000 2.470 204 S HA -0.037 4.433 4.470 0.000 0.000 0.225 204 S C 1.051 175.670 174.600 0.031 0.000 1.006 204 S CA 0.018 58.246 58.200 0.047 0.000 0.934 204 S CB -0.050 63.177 63.200 0.044 0.000 0.778 204 S HN 0.181 nan 8.310 nan 0.000 0.517 205 K N 0.000 120.412 120.400 0.021 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 56.297 56.287 0.017 0.000 0.838 205 K CB 0.000 32.508 32.500 0.013 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543