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 3etn_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXIESIQELL QKEAQAVLNI PVTDAYEKAV ELIVEQIHRK KGKLVTSGXG DATA SEQUENCE KAGQIAXNIA TTFCSTGIPS VFLHPSEAQH GDLGILQEND LLLLISNSGK DATA SEQUENCE TREIVELTQL AHNLNPGLKF IVITGNPDSP LASESDVCLS TGHPAEVCTL DATA SEQUENCE GXTPTTSTTV XTVIGDILVV QTXKRTEFTI EEYSKRHHGG YL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.901 174.900 0.001 0.000 0.946 0 G CA 0.000 45.100 45.100 0.001 0.000 0.502 3 E N 0.513 120.713 120.200 0.000 0.000 2.106 3 E HA -0.182 4.168 4.350 0.000 0.000 0.192 3 E C 1.983 178.584 176.600 0.001 0.000 0.984 3 E CA 1.593 57.993 56.400 0.000 0.000 0.806 3 E CB -0.250 29.450 29.700 0.001 0.000 0.750 3 E HN 0.529 nan 8.360 nan 0.000 0.458 4 S N -0.172 115.529 115.700 0.001 0.000 2.368 4 S HA -0.104 4.367 4.470 0.000 0.000 0.225 4 S C 2.007 176.608 174.600 0.002 0.000 1.030 4 S CA 1.283 59.484 58.200 0.002 0.000 0.999 4 S CB -0.363 62.839 63.200 0.002 0.000 0.844 4 S HN 0.432 nan 8.310 nan 0.000 0.459 5 I N 1.220 121.791 120.570 0.001 0.000 2.252 5 I HA -0.148 4.022 4.170 0.000 0.000 0.245 5 I C 2.865 178.983 176.117 0.001 0.000 1.102 5 I CA 0.983 62.284 61.300 0.001 0.000 1.385 5 I CB -0.390 37.611 38.000 0.001 0.000 1.064 5 I HN 0.318 nan 8.210 nan 0.000 0.414 6 Q N 0.738 120.538 119.800 0.000 0.000 2.135 6 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 6 Q C 2.040 178.040 176.000 -0.000 0.000 0.981 6 Q CA 1.602 57.405 55.803 -0.000 0.000 0.856 6 Q CB -0.230 28.508 28.738 -0.001 0.000 0.902 6 Q HN 0.600 nan 8.270 nan 0.000 0.425 7 E N 0.496 120.696 120.200 0.001 0.000 2.110 7 E HA -0.143 4.207 4.350 0.000 0.000 0.193 7 E C 2.111 178.712 176.600 0.002 0.000 0.988 7 E CA 0.546 56.947 56.400 0.001 0.000 0.804 7 E CB -0.112 29.590 29.700 0.002 0.000 0.745 7 E HN 0.238 nan 8.360 nan 0.000 0.458 8 L N 0.948 122.173 121.223 0.002 0.000 2.056 8 L HA -0.186 4.155 4.340 0.000 0.000 0.207 8 L C 2.205 179.076 176.870 0.002 0.000 1.078 8 L CA 1.020 55.862 54.840 0.003 0.000 0.749 8 L CB -0.097 41.964 42.059 0.003 0.000 0.901 8 L HN 0.159 nan 8.230 nan 0.000 0.433 9 L N -0.544 120.679 121.223 0.001 0.000 2.013 9 L HA -0.270 4.070 4.340 0.000 0.000 0.212 9 L C 2.862 179.731 176.870 -0.002 0.000 1.073 9 L CA 1.275 56.114 54.840 -0.001 0.000 0.753 9 L CB -0.816 41.242 42.059 -0.002 0.000 0.890 9 L HN 0.413 nan 8.230 nan 0.000 0.432 10 Q N 0.303 120.102 119.800 -0.002 0.000 2.096 10 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 10 Q C 2.207 178.205 176.000 -0.002 0.000 0.982 10 Q CA 1.593 57.395 55.803 -0.002 0.000 0.850 10 Q CB -0.197 28.540 28.738 -0.002 0.000 0.901 10 Q HN 0.541 nan 8.270 nan 0.000 0.422 11 K N 0.413 120.813 120.400 0.000 0.000 2.057 11 K HA -0.099 4.222 4.320 0.000 0.000 0.206 11 K C 2.044 178.644 176.600 0.000 0.000 1.050 11 K CA 0.823 57.111 56.287 0.001 0.000 0.935 11 K CB 0.059 32.562 32.500 0.004 0.000 0.715 11 K HN 0.214 nan 8.250 nan 0.000 0.439 12 E N 0.671 120.871 120.200 0.001 0.000 2.047 12 E HA -0.168 4.182 4.350 0.000 0.000 0.191 12 E C 2.130 178.728 176.600 -0.003 0.000 0.987 12 E CA 1.084 57.484 56.400 0.001 0.000 0.799 12 E CB -0.113 29.588 29.700 0.002 0.000 0.752 12 E HN 0.286 nan 8.360 nan 0.000 0.449 13 A N 1.364 124.181 122.820 -0.005 0.000 1.908 13 A HA -0.262 4.058 4.320 0.000 0.000 0.218 13 A C 2.165 179.743 177.584 -0.010 0.000 1.181 13 A CA 1.869 53.901 52.037 -0.008 0.000 0.627 13 A CB -0.483 18.512 19.000 -0.008 0.000 0.818 13 A HN 0.118 nan 8.150 nan 0.000 0.445 14 Q N -0.239 119.556 119.800 -0.009 0.000 2.119 14 Q HA 0.005 4.345 4.340 0.000 0.000 0.201 14 Q C 2.067 178.059 176.000 -0.014 0.000 0.972 14 Q CA 1.968 57.764 55.803 -0.011 0.000 0.847 14 Q CB -0.644 28.089 28.738 -0.009 0.000 0.903 14 Q HN 0.561 nan 8.270 nan 0.000 0.433 15 A N -0.572 122.241 122.820 -0.012 0.000 1.883 15 A HA -0.175 4.145 4.320 0.000 0.000 0.217 15 A C 2.270 179.845 177.584 -0.015 0.000 1.186 15 A CA 1.845 53.874 52.037 -0.014 0.000 0.624 15 A CB -0.973 18.023 19.000 -0.006 0.000 0.822 15 A HN 0.273 nan 8.150 nan 0.000 0.444 16 V N -0.015 119.892 119.914 -0.012 0.000 2.343 16 V HA -0.245 3.876 4.120 0.000 0.000 0.247 16 V C 2.521 178.602 176.094 -0.021 0.000 1.051 16 V CA 1.919 64.211 62.300 -0.013 0.000 1.036 16 V CB -0.719 31.096 31.823 -0.014 0.000 0.654 16 V HN 0.571 nan 8.190 nan 0.000 0.451 17 L N 0.276 121.486 121.223 -0.022 0.000 2.201 17 L HA -0.118 4.223 4.340 0.000 0.000 0.212 17 L C 1.925 178.780 176.870 -0.026 0.000 1.105 17 L CA 1.091 55.916 54.840 -0.025 0.000 0.775 17 L CB -0.518 41.528 42.059 -0.021 0.000 0.913 17 L HN 0.391 nan 8.230 nan 0.000 0.440 18 N N -0.091 118.593 118.700 -0.026 0.000 2.398 18 N HA 0.131 4.871 4.740 0.000 0.000 0.188 18 N C 0.414 175.906 175.510 -0.029 0.000 1.122 18 N CA 0.219 53.251 53.050 -0.031 0.000 0.866 18 N CB -0.026 38.435 38.487 -0.043 0.000 0.970 18 N HN 0.216 nan 8.380 nan 0.000 0.462 19 I N 3.256 123.816 120.570 -0.017 0.000 2.742 19 I HA -0.020 4.150 4.170 0.000 0.000 0.287 19 I C -1.792 174.340 176.117 0.025 0.000 1.186 19 I CA -1.078 60.228 61.300 0.010 0.000 1.417 19 I CB 0.274 38.286 38.000 0.021 0.000 1.377 19 I HN -0.143 nan 8.210 nan 0.000 0.556 20 P HA 0.115 nan 4.420 nan 0.000 0.276 20 P C -0.734 176.649 177.300 0.138 0.000 1.243 20 P CA -0.080 63.057 63.100 0.062 0.000 0.768 20 P CB 0.864 32.593 31.700 0.049 0.000 0.856 21 V N 4.493 124.460 119.914 0.089 0.000 2.347 21 V HA 0.472 4.592 4.120 0.000 0.000 0.280 21 V C 0.872 177.041 176.094 0.124 0.000 1.021 21 V CA -0.075 62.290 62.300 0.109 0.000 0.847 21 V CB 1.088 32.887 31.823 -0.040 0.000 0.990 21 V HN 0.800 nan 8.190 nan 0.000 0.444 22 T N -0.459 114.221 114.554 0.209 0.000 2.716 22 T HA 0.358 4.708 4.350 0.000 0.000 0.286 22 T C 0.361 175.148 174.700 0.144 0.000 1.052 22 T CA -0.636 61.539 62.100 0.125 0.000 1.024 22 T CB 1.750 70.664 68.868 0.078 0.000 1.349 22 T HN 0.325 nan 8.240 nan 0.000 0.525 23 D N 0.213 120.659 120.400 0.078 0.000 2.351 23 D HA 0.037 4.678 4.640 0.000 0.000 0.216 23 D C 2.153 178.480 176.300 0.046 0.000 0.968 23 D CA 1.178 55.216 54.000 0.063 0.000 0.899 23 D CB -0.553 40.265 40.800 0.031 0.000 0.907 23 D HN 0.699 nan 8.370 nan 0.000 0.514 24 A N 0.043 122.872 122.820 0.014 0.000 1.940 24 A HA -0.238 4.082 4.320 0.000 0.000 0.219 24 A C 1.874 179.377 177.584 -0.135 0.000 1.176 24 A CA 1.096 53.081 52.037 -0.087 0.000 0.631 24 A CB -0.843 18.061 19.000 -0.161 0.000 0.814 24 A HN 0.239 nan 8.150 nan 0.000 0.446 25 Y N -0.493 119.811 120.300 0.007 0.000 2.114 25 Y HA -0.197 4.354 4.550 0.000 0.000 0.284 25 Y C 2.503 178.413 175.900 0.016 0.000 1.143 25 Y CA 1.887 59.996 58.100 0.016 0.000 1.135 25 Y CB -0.420 38.049 38.460 0.016 0.000 0.980 25 Y HN 0.506 nan 8.280 nan 0.000 0.499 26 E N 0.480 120.774 120.200 0.157 0.000 2.085 26 E HA -0.237 4.113 4.350 0.000 0.000 0.194 26 E C 1.945 178.573 176.600 0.047 0.000 0.994 26 E CA 1.535 57.989 56.400 0.090 0.000 0.801 26 E CB -0.028 29.713 29.700 0.067 0.000 0.743 26 E HN 0.402 nan 8.360 nan 0.000 0.453 27 K N -0.031 120.381 120.400 0.020 0.000 2.057 27 K HA -0.128 4.192 4.320 0.000 0.000 0.207 27 K C 2.176 178.766 176.600 -0.017 0.000 1.049 27 K CA 1.115 57.397 56.287 -0.008 0.000 0.931 27 K CB -0.150 32.330 32.500 -0.032 0.000 0.714 27 K HN 0.144 nan 8.250 nan 0.000 0.440 28 A N 0.997 123.800 122.820 -0.028 0.000 1.902 28 A HA -0.115 4.205 4.320 0.000 0.000 0.217 28 A C 2.376 179.970 177.584 0.016 0.000 1.181 28 A CA 1.372 53.393 52.037 -0.027 0.000 0.623 28 A CB -0.642 18.323 19.000 -0.059 0.000 0.818 28 A HN 0.071 nan 8.150 nan 0.000 0.443 29 V N -0.092 119.856 119.914 0.057 0.000 2.427 29 V HA -0.214 3.906 4.120 0.000 0.000 0.248 29 V C 2.718 178.837 176.094 0.040 0.000 1.051 29 V CA 2.245 64.589 62.300 0.073 0.000 1.048 29 V CB -0.780 31.104 31.823 0.101 0.000 0.666 29 V HN 0.793 nan 8.190 nan 0.000 0.456 30 E N -0.035 120.183 120.200 0.031 0.000 2.077 30 E HA -0.201 4.149 4.350 0.000 0.000 0.193 30 E C 2.128 178.736 176.600 0.012 0.000 0.989 30 E CA 1.559 57.973 56.400 0.023 0.000 0.800 30 E CB -0.419 29.291 29.700 0.018 0.000 0.746 30 E HN 0.710 nan 8.360 nan 0.000 0.452 31 L N -0.383 120.838 121.223 -0.003 0.000 2.046 31 L HA -0.073 4.267 4.340 0.000 0.000 0.208 31 L C 2.839 179.695 176.870 -0.024 0.000 1.077 31 L CA 1.708 56.539 54.840 -0.015 0.000 0.747 31 L CB -0.457 41.585 42.059 -0.028 0.000 0.896 31 L HN 0.314 nan 8.230 nan 0.000 0.432 32 I N -1.011 119.537 120.570 -0.038 0.000 2.179 32 I HA -0.266 3.904 4.170 0.000 0.000 0.242 32 I C 2.439 178.542 176.117 -0.024 0.000 1.088 32 I CA 1.077 62.328 61.300 -0.081 0.000 1.357 32 I CB -0.293 37.624 38.000 -0.137 0.000 1.051 32 I HN -0.002 nan 8.210 nan 0.000 0.409 33 V N 0.765 120.690 119.914 0.019 0.000 2.343 33 V HA -0.291 3.829 4.120 0.000 0.000 0.247 33 V C 2.481 178.632 176.094 0.095 0.000 1.051 33 V CA 2.197 64.541 62.300 0.074 0.000 1.036 33 V CB -0.649 31.210 31.823 0.061 0.000 0.654 33 V HN 0.512 nan 8.190 nan 0.000 0.451 34 E N -0.377 119.853 120.200 0.049 0.000 2.028 34 E HA -0.247 4.104 4.350 0.000 0.000 0.191 34 E C 2.307 178.919 176.600 0.020 0.000 0.988 34 E CA 1.316 57.737 56.400 0.035 0.000 0.799 34 E CB -0.074 29.637 29.700 0.018 0.000 0.755 34 E HN 0.510 nan 8.360 nan 0.000 0.447 35 Q N -0.223 119.579 119.800 0.004 0.000 2.123 35 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 35 Q C 2.218 178.212 176.000 -0.010 0.000 0.966 35 Q CA 1.023 56.821 55.803 -0.009 0.000 0.845 35 Q CB 0.035 28.761 28.738 -0.021 0.000 0.907 35 Q HN 0.376 nan 8.270 nan 0.000 0.439 36 I N -1.290 119.277 120.570 -0.004 0.000 2.681 36 I HA -0.108 4.062 4.170 0.000 0.000 0.247 36 I C 2.316 178.463 176.117 0.049 0.000 1.091 36 I CA 0.792 62.093 61.300 0.002 0.000 1.442 36 I CB -0.561 37.417 38.000 -0.036 0.000 1.219 36 I HN 0.119 nan 8.210 nan 0.000 0.451 37 H N 0.815 119.879 119.070 -0.010 0.000 2.357 37 H HA -0.080 4.476 4.556 0.000 0.000 0.301 37 H C 2.399 177.737 175.328 0.017 0.000 1.082 37 H CA 2.045 58.102 56.048 0.015 0.000 1.342 37 H CB 0.159 29.939 29.762 0.030 0.000 1.389 37 H HN 0.095 nan 8.280 nan 0.000 0.511 38 R N 0.049 120.536 120.500 -0.022 0.000 2.074 38 R HA 0.064 4.404 4.340 0.000 0.000 0.218 38 R C 1.700 177.965 176.300 -0.058 0.000 1.137 38 R CA 0.843 56.901 56.100 -0.071 0.000 0.998 38 R CB 0.175 30.475 30.300 0.000 0.000 0.895 38 R HN 0.146 nan 8.270 nan 0.000 0.442 39 K N 0.392 120.776 120.400 -0.026 0.000 2.459 39 K HA 0.064 4.385 4.320 0.000 0.000 0.193 39 K C -0.200 176.384 176.600 -0.026 0.000 1.030 39 K CA 0.186 56.459 56.287 -0.023 0.000 1.026 39 K CB 0.545 33.037 32.500 -0.013 0.000 0.809 39 K HN 0.042 nan 8.250 nan 0.000 0.504 40 K N -0.608 119.774 120.400 -0.029 0.000 3.230 40 K HA -0.128 4.192 4.320 0.000 0.000 0.285 40 K C 0.299 176.889 176.600 -0.017 0.000 1.196 40 K CA 0.890 57.162 56.287 -0.025 0.000 0.838 40 K CB -2.472 30.011 32.500 -0.029 0.000 1.262 40 K HN 0.460 nan 8.250 nan 0.000 0.492 41 G N 1.036 109.826 108.800 -0.017 0.000 2.516 41 G HA2 0.408 4.368 3.960 0.000 0.000 0.276 41 G HA3 0.408 4.368 3.960 0.000 0.000 0.276 41 G C 0.070 174.956 174.900 -0.023 0.000 1.390 41 G CA -0.160 44.928 45.100 -0.019 0.000 1.050 41 G HN 0.256 nan 8.290 nan 0.000 0.519 42 K N -1.741 118.641 120.400 -0.029 0.000 2.443 42 K HA 0.650 4.970 4.320 0.000 0.000 0.251 42 K C -1.661 174.903 176.600 -0.059 0.000 0.972 42 K CA -1.029 55.235 56.287 -0.038 0.000 0.833 42 K CB 2.134 34.622 32.500 -0.020 0.000 1.317 42 K HN 0.320 nan 8.250 nan 0.000 0.441 43 L N 2.153 123.323 121.223 -0.089 0.000 2.257 43 L HA 0.278 4.618 4.340 0.000 0.000 0.290 43 L C -1.284 175.553 176.870 -0.054 0.000 1.044 43 L CA -0.361 54.408 54.840 -0.119 0.000 0.810 43 L CB 1.385 43.282 42.059 -0.271 0.000 1.193 43 L HN 0.503 nan 8.230 nan 0.000 0.425 44 V N 4.548 124.437 119.914 -0.041 0.000 2.348 44 V HA 0.421 4.541 4.120 0.000 0.000 0.270 44 V C 0.557 176.638 176.094 -0.023 0.000 1.037 44 V CA -0.305 61.977 62.300 -0.031 0.000 0.872 44 V CB 1.086 32.878 31.823 -0.051 0.000 1.002 44 V HN 0.892 nan 8.190 nan 0.000 0.464 45 T N 1.921 116.488 114.554 0.022 0.000 2.934 45 T HA 0.764 5.114 4.350 0.000 0.000 0.283 45 T C -0.192 174.482 174.700 -0.043 0.000 1.005 45 T CA -0.603 61.540 62.100 0.072 0.000 1.041 45 T CB 1.883 70.876 68.868 0.210 0.000 1.042 45 T HN 0.626 nan 8.240 nan 0.000 0.505 46 S N -0.294 115.398 115.700 -0.012 0.000 2.547 46 S HA 0.815 5.285 4.470 0.000 0.000 0.270 46 S C -0.643 173.990 174.600 0.054 0.000 1.150 46 S CA -0.006 58.091 58.200 -0.171 0.000 0.850 46 S CB 1.204 64.231 63.200 -0.289 0.000 1.118 46 S HN 1.642 nan 8.310 nan 0.000 0.461 50 K N -0.240 120.176 120.400 0.027 0.000 2.147 50 K HA 0.025 4.345 4.320 0.000 0.000 0.205 50 K C 2.563 179.173 176.600 0.016 0.000 1.049 50 K CA 1.920 58.216 56.287 0.015 0.000 0.936 50 K CB -0.354 32.155 32.500 0.015 0.000 0.722 50 K HN 0.463 nan 8.250 nan 0.000 0.446 51 A N 0.589 123.428 122.820 0.031 0.000 1.972 51 A HA -0.077 4.243 4.320 0.000 0.000 0.219 51 A C 2.262 179.878 177.584 0.054 0.000 1.169 51 A CA 1.802 53.864 52.037 0.041 0.000 0.635 51 A CB -0.928 18.100 19.000 0.047 0.000 0.810 51 A HN 0.521 nan 8.150 nan 0.000 0.446 52 G N -0.962 107.875 108.800 0.062 0.000 2.422 52 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 52 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 52 G C 1.552 176.392 174.900 -0.099 0.000 1.140 52 G CA 0.909 46.073 45.100 0.107 0.000 0.775 52 G HN 0.637 nan 8.290 nan 0.000 0.545 53 Q N -0.357 119.381 119.800 -0.102 0.000 2.230 53 Q HA 0.025 4.365 4.340 0.000 0.000 0.202 53 Q C 2.485 178.424 176.000 -0.101 0.000 0.963 53 Q CA 0.505 56.213 55.803 -0.157 0.000 0.866 53 Q CB -0.049 28.635 28.738 -0.090 0.000 0.931 53 Q HN 0.371 nan 8.270 nan 0.000 0.452 54 I N 0.927 121.477 120.570 -0.034 0.000 2.179 54 I HA -0.130 4.040 4.170 0.000 0.000 0.242 54 I C 1.473 177.605 176.117 0.026 0.000 1.088 54 I CA 0.594 61.895 61.300 0.002 0.000 1.357 54 I CB -1.699 36.317 38.000 0.027 0.000 1.051 54 I HN 0.067 nan 8.210 nan 0.000 0.409 58 I N 1.509 122.116 120.570 0.061 0.000 2.252 58 I HA -0.027 4.143 4.170 0.000 0.000 0.245 58 I C 2.545 178.784 176.117 0.203 0.000 1.102 58 I CA 1.524 62.887 61.300 0.105 0.000 1.385 58 I CB -0.365 37.740 38.000 0.174 0.000 1.064 58 I HN 0.397 nan 8.210 nan 0.000 0.414 59 A N 0.377 123.322 122.820 0.208 0.000 1.908 59 A HA -0.221 4.099 4.320 0.000 0.000 0.218 59 A C 2.391 180.068 177.584 0.155 0.000 1.181 59 A CA 2.542 54.710 52.037 0.219 0.000 0.627 59 A CB -1.126 17.991 19.000 0.195 0.000 0.818 59 A HN 0.379 nan 8.150 nan 0.000 0.445 60 T N -0.138 114.468 114.554 0.087 0.000 2.746 60 T HA -0.113 4.237 4.350 0.000 0.000 0.267 60 T C 2.007 176.718 174.700 0.019 0.000 1.039 60 T CA 1.958 64.081 62.100 0.039 0.000 1.142 60 T CB -0.529 68.350 68.868 0.019 0.000 0.866 60 T HN 0.605 nan 8.240 nan 0.000 0.444 61 T N 1.608 116.160 114.554 -0.004 0.000 2.788 61 T HA -0.017 4.334 4.350 0.000 0.000 0.268 61 T C 1.584 176.197 174.700 -0.146 0.000 1.044 61 T CA 0.921 62.969 62.100 -0.087 0.000 1.139 61 T CB -0.481 68.284 68.868 -0.170 0.000 0.867 61 T HN 0.246 nan 8.240 nan 0.000 0.454 62 F N 1.278 121.212 119.950 -0.027 0.000 2.102 62 F HA -0.083 4.444 4.527 0.000 0.000 0.298 62 F C 2.851 178.595 175.800 -0.092 0.000 1.105 62 F CA 0.101 58.065 58.000 -0.060 0.000 1.239 62 F CB -1.125 37.858 39.000 -0.028 0.000 0.991 62 F HN 0.192 nan 8.300 nan 0.000 0.474 63 C N -0.645 118.726 119.300 0.119 0.000 2.398 63 C HA -0.208 4.252 4.460 0.000 0.000 0.276 63 C C 2.958 177.911 174.990 -0.062 0.000 1.222 63 C CA 1.614 60.643 59.018 0.019 0.000 1.746 63 C CB -1.374 26.363 27.740 -0.004 0.000 2.039 63 C HN 0.430 nan 8.230 nan 0.000 0.470 64 S N 0.161 115.816 115.700 -0.075 0.000 2.440 64 S HA -0.144 4.327 4.470 0.000 0.000 0.238 64 S C 1.575 176.163 174.600 -0.021 0.000 1.010 64 S CA 1.844 60.002 58.200 -0.072 0.000 0.972 64 S CB -0.439 62.799 63.200 0.063 0.000 0.774 64 S HN 0.915 nan 8.310 nan 0.000 0.501 65 T N -2.604 111.791 114.554 -0.266 0.000 3.228 65 T HA 0.544 4.894 4.350 0.000 0.000 0.278 65 T C 0.991 174.916 174.700 -1.292 0.000 1.014 65 T CA 0.346 61.901 62.100 -0.908 0.000 0.904 65 T CB 0.500 69.081 68.868 -0.479 0.000 1.110 65 T HN 0.451 nan 8.240 nan 0.000 0.541 66 G N 1.731 110.189 108.800 -0.569 0.000 2.132 66 G HA2 -0.152 3.808 3.960 0.000 0.000 0.234 66 G HA3 -0.152 3.808 3.960 0.000 0.000 0.234 66 G C -0.126 174.783 174.900 0.015 0.000 0.989 66 G CA -0.137 44.890 45.100 -0.120 0.000 0.676 66 G HN 0.563 nan 8.290 nan 0.000 0.522 67 I N 1.232 121.814 120.570 0.021 0.000 2.405 67 I HA 0.290 4.460 4.170 0.000 0.000 0.280 67 I C -2.281 173.866 176.117 0.050 0.000 1.027 67 I CA -2.819 58.520 61.300 0.064 0.000 1.161 67 I CB 1.264 39.335 38.000 0.119 0.000 1.300 67 I HN -0.181 nan 8.210 nan 0.000 0.463 68 P HA 0.062 nan 4.420 nan 0.000 0.264 68 P C -0.197 177.107 177.300 0.006 0.000 1.193 68 P CA 0.483 63.596 63.100 0.021 0.000 0.763 68 P CB 0.733 32.442 31.700 0.015 0.000 0.810 69 S N 2.424 118.144 115.700 0.032 0.000 2.533 69 S HA 0.636 5.106 4.470 0.000 0.000 0.271 69 S C -1.624 173.016 174.600 0.067 0.000 1.143 69 S CA -0.633 57.592 58.200 0.040 0.000 0.891 69 S CB 1.082 64.337 63.200 0.092 0.000 1.105 69 S HN 0.205 nan 8.310 nan 0.000 0.468 70 V N 4.902 124.857 119.914 0.069 0.000 2.888 70 V HA 0.715 4.835 4.120 0.000 0.000 0.309 70 V C -1.375 174.802 176.094 0.138 0.000 1.114 70 V CA -0.871 61.487 62.300 0.098 0.000 0.940 70 V CB 1.898 33.756 31.823 0.059 0.000 1.021 70 V HN 0.911 nan 8.190 nan 0.000 0.426 71 F N 7.000 126.970 119.950 0.033 0.000 2.438 71 F HA 0.657 5.184 4.527 0.000 0.000 0.356 71 F C -0.584 175.239 175.800 0.038 0.000 1.099 71 F CA -0.362 57.659 58.000 0.035 0.000 1.185 71 F CB 1.397 40.424 39.000 0.045 0.000 1.115 71 F HN 0.493 nan 8.300 nan 0.000 0.526 72 L N 7.518 128.357 121.223 -0.639 0.000 2.294 72 L HA 0.302 4.642 4.340 0.000 0.000 0.283 72 L C -0.758 175.591 176.870 -0.867 0.000 1.015 72 L CA -0.433 54.103 54.840 -0.507 0.000 0.831 72 L CB 0.307 42.201 42.059 -0.276 0.000 1.217 72 L HN 0.624 nan 8.230 nan 0.000 0.420 73 H N 7.199 125.893 119.070 -0.627 0.000 2.929 73 H HA 0.197 4.754 4.556 0.000 0.000 0.317 73 H C -1.952 173.248 175.328 -0.214 0.000 1.031 73 H CA -1.158 54.666 56.048 -0.373 0.000 1.466 73 H CB 1.603 31.392 29.762 0.045 0.000 1.482 73 H HN 0.534 nan 8.280 nan 0.000 0.561 74 P HA -0.043 nan 4.420 nan 0.000 0.225 74 P C 1.120 178.426 177.300 0.009 0.000 1.156 74 P CA 0.549 63.534 63.100 -0.193 0.000 0.787 74 P CB 0.548 32.106 31.700 -0.236 0.000 0.802 75 S N 0.271 116.106 115.700 0.225 0.000 2.362 75 S HA -0.054 4.416 4.470 0.000 0.000 0.221 75 S C 1.809 176.590 174.600 0.302 0.000 1.032 75 S CA 0.845 59.215 58.200 0.283 0.000 0.973 75 S CB -0.627 62.774 63.200 0.335 0.000 0.849 75 S HN 0.160 nan 8.310 nan 0.000 0.465 76 E N 2.019 122.413 120.200 0.322 0.000 2.153 76 E HA -0.050 4.300 4.350 0.000 0.000 0.194 76 E C 2.245 178.939 176.600 0.158 0.000 0.988 76 E CA 0.922 57.432 56.400 0.184 0.000 0.811 76 E CB -0.523 29.229 29.700 0.086 0.000 0.746 76 E HN 0.480 nan 8.360 nan 0.000 0.466 77 A N 1.461 124.340 122.820 0.097 0.000 1.948 77 A HA -0.257 4.063 4.320 0.000 0.000 0.220 77 A C 1.990 179.578 177.584 0.007 0.000 1.177 77 A CA 1.596 53.645 52.037 0.020 0.000 0.636 77 A CB -0.542 18.435 19.000 -0.037 0.000 0.815 77 A HN 0.278 nan 8.150 nan 0.000 0.449 78 Q N -1.272 118.533 119.800 0.009 0.000 2.482 78 Q HA -0.012 4.328 4.340 0.000 0.000 0.209 78 Q C 0.355 176.155 176.000 -0.335 0.000 0.961 78 Q CA 0.512 56.235 55.803 -0.133 0.000 0.945 78 Q CB 0.043 28.692 28.738 -0.149 0.000 1.012 78 Q HN 0.810 nan 8.270 nan 0.000 0.515 79 H N -1.624 117.444 119.070 -0.003 0.000 2.581 79 H HA 0.265 4.822 4.556 0.000 0.000 0.275 79 H C 0.972 176.296 175.328 -0.007 0.000 1.126 79 H CA 0.692 56.737 56.048 -0.005 0.000 1.097 79 H CB 1.498 31.257 29.762 -0.005 0.000 1.626 79 H HN 0.418 nan 8.280 nan 0.000 0.565 80 G N 0.890 109.716 108.800 0.044 0.000 2.545 80 G HA2 -0.233 3.728 3.960 0.000 0.000 0.195 80 G HA3 -0.233 3.728 3.960 0.000 0.000 0.195 80 G C 0.800 175.710 174.900 0.017 0.000 1.009 80 G CA 0.050 45.164 45.100 0.024 0.000 0.703 80 G HN 0.243 nan 8.290 nan 0.000 0.479 81 D N 0.421 120.838 120.400 0.029 0.000 2.350 81 D HA 0.059 4.699 4.640 0.000 0.000 0.216 81 D C 2.400 178.695 176.300 -0.008 0.000 0.968 81 D CA 0.671 54.680 54.000 0.015 0.000 0.894 81 D CB 0.025 40.840 40.800 0.024 0.000 0.909 81 D HN 0.373 nan 8.370 nan 0.000 0.520 82 L N 0.613 121.826 121.223 -0.017 0.000 2.129 82 L HA -0.080 4.261 4.340 0.000 0.000 0.212 82 L C 2.119 178.973 176.870 -0.028 0.000 1.087 82 L CA 1.554 56.374 54.840 -0.033 0.000 0.757 82 L CB -0.645 41.391 42.059 -0.039 0.000 0.896 82 L HN 0.060 nan 8.230 nan 0.000 0.434 83 G N -0.821 107.968 108.800 -0.019 0.000 2.586 83 G HA2 -0.262 3.698 3.960 0.000 0.000 0.215 83 G HA3 -0.262 3.698 3.960 0.000 0.000 0.215 83 G C 1.610 176.502 174.900 -0.014 0.000 1.128 83 G CA 0.661 45.752 45.100 -0.016 0.000 0.774 83 G HN 0.527 nan 8.290 nan 0.000 0.543 84 I N 0.033 120.593 120.570 -0.015 0.000 2.454 84 I HA 0.045 4.215 4.170 0.000 0.000 0.254 84 I C 0.820 176.926 176.117 -0.019 0.000 1.156 84 I CA 0.128 61.420 61.300 -0.014 0.000 1.433 84 I CB 0.070 38.061 38.000 -0.015 0.000 1.082 84 I HN 0.001 nan 8.210 nan 0.000 0.432 85 L N 1.796 123.004 121.223 -0.025 0.000 2.453 85 L HA 0.036 4.376 4.340 0.000 0.000 0.272 85 L C 0.013 176.870 176.870 -0.021 0.000 1.182 85 L CA 0.557 55.381 54.840 -0.026 0.000 0.858 85 L CB 0.502 42.542 42.059 -0.031 0.000 1.120 85 L HN 0.255 nan 8.230 nan 0.000 0.474 86 Q N 1.652 121.440 119.800 -0.019 0.000 2.445 86 Q HA 0.325 4.666 4.340 0.000 0.000 0.281 86 Q C -0.824 175.166 176.000 -0.017 0.000 1.101 86 Q CA -0.964 54.829 55.803 -0.017 0.000 0.833 86 Q CB 2.127 30.857 28.738 -0.014 0.000 1.416 86 Q HN 0.485 nan 8.270 nan 0.000 0.451 87 E N 0.873 121.064 120.200 -0.016 0.000 2.413 87 E HA -0.121 4.230 4.350 0.000 0.000 0.263 87 E C -0.376 176.216 176.600 -0.014 0.000 1.015 87 E CA 0.389 56.779 56.400 -0.015 0.000 0.916 87 E CB 0.224 29.915 29.700 -0.015 0.000 0.947 87 E HN 0.572 nan 8.360 nan 0.000 0.440 88 N N 1.731 120.424 118.700 -0.013 0.000 2.965 88 N HA -0.166 4.574 4.740 0.000 0.000 0.232 88 N C -0.979 174.522 175.510 -0.014 0.000 0.913 88 N CA 1.144 54.186 53.050 -0.012 0.000 0.981 88 N CB -1.097 37.382 38.487 -0.013 0.000 1.077 88 N HN 0.511 nan 8.380 nan 0.000 0.589 89 D N 0.793 121.184 120.400 -0.015 0.000 2.361 89 D HA 0.421 5.061 4.640 0.000 0.000 0.239 89 D C 0.425 176.717 176.300 -0.014 0.000 1.200 89 D CA 0.090 54.078 54.000 -0.020 0.000 0.915 89 D CB 0.741 41.529 40.800 -0.021 0.000 1.170 89 D HN 0.168 nan 8.370 nan 0.000 0.444 90 L N 1.110 122.319 121.223 -0.022 0.000 2.431 90 L HA 0.408 4.748 4.340 0.000 0.000 0.266 90 L C -1.744 175.122 176.870 -0.008 0.000 0.978 90 L CA -0.693 54.140 54.840 -0.011 0.000 0.822 90 L CB 1.631 43.667 42.059 -0.039 0.000 1.310 90 L HN 0.152 nan 8.230 nan 0.000 0.409 91 L N 4.685 125.930 121.223 0.038 0.000 2.307 91 L HA 0.572 4.912 4.340 0.000 0.000 0.282 91 L C -0.819 176.094 176.870 0.072 0.000 1.051 91 L CA -0.144 54.719 54.840 0.040 0.000 0.804 91 L CB 1.524 43.608 42.059 0.042 0.000 1.197 91 L HN 0.610 nan 8.230 nan 0.000 0.431 92 L N 5.116 126.366 121.223 0.044 0.000 2.345 92 L HA 0.550 4.891 4.340 0.000 0.000 0.274 92 L C -1.283 175.631 176.870 0.073 0.000 0.999 92 L CA -0.068 54.815 54.840 0.072 0.000 0.849 92 L CB 0.845 42.943 42.059 0.064 0.000 1.220 92 L HN 0.385 nan 8.230 nan 0.000 0.422 93 L N 6.021 127.302 121.223 0.096 0.000 2.307 93 L HA 0.561 4.901 4.340 0.000 0.000 0.284 93 L C -0.494 176.422 176.870 0.077 0.000 1.023 93 L CA -0.572 54.302 54.840 0.056 0.000 0.810 93 L CB 1.745 43.818 42.059 0.023 0.000 1.231 93 L HN 0.499 nan 8.230 nan 0.000 0.423 94 I N 2.396 123.004 120.570 0.065 0.000 2.355 94 I HA 0.306 4.476 4.170 0.000 0.000 0.288 94 I C -0.129 176.017 176.117 0.050 0.000 0.999 94 I CA -0.105 61.236 61.300 0.069 0.000 1.163 94 I CB 1.781 39.830 38.000 0.083 0.000 1.316 94 I HN 0.509 nan 8.210 nan 0.000 0.454 95 S N 4.640 120.369 115.700 0.048 0.000 2.775 95 S HA 0.233 4.703 4.470 0.000 0.000 0.277 95 S C 0.441 175.066 174.600 0.042 0.000 1.156 95 S CA -0.656 57.566 58.200 0.037 0.000 1.081 95 S CB 0.949 64.165 63.200 0.027 0.000 1.054 95 S HN 0.660 nan 8.310 nan 0.000 0.482 96 N N 3.419 122.144 118.700 0.041 0.000 2.084 96 N HA -0.145 4.595 4.740 0.000 0.000 0.190 96 N C 1.962 177.495 175.510 0.039 0.000 1.030 96 N CA 2.461 55.538 53.050 0.045 0.000 0.849 96 N CB -0.219 38.294 38.487 0.043 0.000 1.012 96 N HN 0.696 nan 8.380 nan 0.000 0.423 97 S N -1.471 114.246 115.700 0.028 0.000 2.423 97 S HA 0.074 4.544 4.470 0.000 0.000 0.231 97 S C 1.649 176.260 174.600 0.019 0.000 1.014 97 S CA 1.088 59.298 58.200 0.018 0.000 0.965 97 S CB -0.767 62.440 63.200 0.012 0.000 0.785 97 S HN 0.594 nan 8.310 nan 0.000 0.495 98 G N 2.188 111.004 108.800 0.027 0.000 2.155 98 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 98 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 98 G C 0.317 175.230 174.900 0.023 0.000 0.983 98 G CA 0.600 45.719 45.100 0.032 0.000 0.676 98 G HN 0.883 nan 8.290 nan 0.000 0.528 99 K N -0.958 119.450 120.400 0.013 0.000 2.788 99 K HA 0.285 4.606 4.320 0.000 0.000 0.190 99 K C 0.080 176.679 176.600 -0.001 0.000 1.143 99 K CA -0.132 56.157 56.287 0.005 0.000 1.099 99 K CB 0.068 32.571 32.500 0.004 0.000 0.767 99 K HN 0.106 nan 8.250 nan 0.000 0.466 100 T N 2.362 116.915 114.554 -0.002 0.000 2.822 100 T HA -0.037 4.313 4.350 0.000 0.000 0.288 100 T C 1.144 175.835 174.700 -0.015 0.000 0.991 100 T CA 0.170 62.267 62.100 -0.005 0.000 1.176 100 T CB 1.122 69.986 68.868 -0.007 0.000 0.951 100 T HN 0.364 nan 8.240 nan 0.000 0.526 101 R N 2.698 123.194 120.500 -0.007 0.000 2.112 101 R HA -0.211 4.129 4.340 0.000 0.000 0.242 101 R C 1.763 178.051 176.300 -0.020 0.000 1.137 101 R CA 2.110 58.205 56.100 -0.009 0.000 0.944 101 R CB -0.078 30.224 30.300 0.003 0.000 0.857 101 R HN 0.612 nan 8.270 nan 0.000 0.435 102 E N -0.041 120.148 120.200 -0.018 0.000 2.204 102 E HA -0.127 4.224 4.350 0.000 0.000 0.194 102 E C 1.788 178.346 176.600 -0.070 0.000 0.989 102 E CA 1.095 57.477 56.400 -0.031 0.000 0.824 102 E CB -0.035 29.653 29.700 -0.020 0.000 0.756 102 E HN 0.395 nan 8.360 nan 0.000 0.477 103 I N -0.569 119.954 120.570 -0.079 0.000 2.406 103 I HA -0.166 4.004 4.170 0.000 0.000 0.249 103 I C 1.979 178.016 176.117 -0.133 0.000 1.122 103 I CA 0.522 61.752 61.300 -0.115 0.000 1.431 103 I CB -0.113 37.831 38.000 -0.095 0.000 1.087 103 I HN -0.034 nan 8.210 nan 0.000 0.424 104 V N 0.428 120.288 119.914 -0.090 0.000 2.343 104 V HA -0.282 3.838 4.120 0.000 0.000 0.247 104 V C 2.360 178.400 176.094 -0.089 0.000 1.051 104 V CA 1.908 64.156 62.300 -0.085 0.000 1.036 104 V CB -0.651 31.144 31.823 -0.046 0.000 0.654 104 V HN 0.440 nan 8.190 nan 0.000 0.451 105 E N -0.227 119.931 120.200 -0.070 0.000 2.110 105 E HA -0.238 4.112 4.350 0.000 0.000 0.193 105 E C 2.112 178.663 176.600 -0.082 0.000 0.988 105 E CA 1.317 57.680 56.400 -0.062 0.000 0.804 105 E CB -0.236 29.438 29.700 -0.043 0.000 0.745 105 E HN 0.440 nan 8.360 nan 0.000 0.458 106 L N 0.968 122.127 121.223 -0.107 0.000 2.046 106 L HA -0.157 4.183 4.340 0.000 0.000 0.208 106 L C 2.147 178.921 176.870 -0.159 0.000 1.077 106 L CA 1.936 56.699 54.840 -0.129 0.000 0.747 106 L CB -0.751 41.215 42.059 -0.155 0.000 0.896 106 L HN 0.014 nan 8.230 nan 0.000 0.432 107 T N -0.938 113.481 114.554 -0.225 0.000 2.746 107 T HA -0.243 4.108 4.350 0.000 0.000 0.267 107 T C 1.782 176.407 174.700 -0.124 0.000 1.039 107 T CA 1.664 63.589 62.100 -0.293 0.000 1.142 107 T CB -0.222 68.367 68.868 -0.465 0.000 0.866 107 T HN 0.375 nan 8.240 nan 0.000 0.444 108 Q N 0.719 120.468 119.800 -0.085 0.000 2.079 108 Q HA 0.075 4.415 4.340 0.000 0.000 0.200 108 Q C 2.102 178.108 176.000 0.011 0.000 0.974 108 Q CA 1.346 57.139 55.803 -0.017 0.000 0.840 108 Q CB -0.599 28.124 28.738 -0.026 0.000 0.898 108 Q HN 0.499 nan 8.270 nan 0.000 0.430 109 L N -0.480 120.726 121.223 -0.028 0.000 2.056 109 L HA -0.104 4.236 4.340 0.000 0.000 0.207 109 L C 2.339 179.195 176.870 -0.023 0.000 1.078 109 L CA 1.032 55.854 54.840 -0.030 0.000 0.749 109 L CB -0.744 41.285 42.059 -0.051 0.000 0.901 109 L HN 0.307 nan 8.230 nan 0.000 0.433 110 A N -0.640 122.160 122.820 -0.033 0.000 1.902 110 A HA -0.298 4.022 4.320 0.000 0.000 0.217 110 A C 2.085 179.678 177.584 0.015 0.000 1.181 110 A CA 1.926 53.947 52.037 -0.027 0.000 0.623 110 A CB -0.809 18.156 19.000 -0.058 0.000 0.818 110 A HN 0.495 nan 8.150 nan 0.000 0.443 111 H N 0.427 119.469 119.070 -0.047 0.000 2.389 111 H HA -0.062 4.494 4.556 0.000 0.000 0.299 111 H C 1.869 177.188 175.328 -0.015 0.000 1.081 111 H CA 1.894 57.932 56.048 -0.016 0.000 1.345 111 H CB -0.052 29.707 29.762 -0.004 0.000 1.393 111 H HN 0.419 nan 8.280 nan 0.000 0.520 112 N N 0.067 118.761 118.700 -0.009 0.000 2.244 112 N HA -0.122 4.618 4.740 0.000 0.000 0.183 112 N C 1.925 177.385 175.510 -0.083 0.000 1.016 112 N CA 0.977 53.991 53.050 -0.059 0.000 0.866 112 N CB -0.369 38.109 38.487 -0.015 0.000 0.980 112 N HN 0.340 nan 8.380 nan 0.000 0.430 113 L N 0.212 121.396 121.223 -0.066 0.000 2.044 113 L HA 0.078 4.419 4.340 0.000 0.000 0.205 113 L C 0.124 176.949 176.870 -0.076 0.000 1.075 113 L CA 1.490 56.294 54.840 -0.060 0.000 0.747 113 L CB -0.186 41.846 42.059 -0.046 0.000 0.903 113 L HN 0.059 nan 8.230 nan 0.000 0.435 114 N N -1.158 117.487 118.700 -0.092 0.000 2.621 114 N HA 0.257 4.997 4.740 0.000 0.000 0.271 114 N C -2.367 173.058 175.510 -0.142 0.000 1.181 114 N CA -1.824 51.170 53.050 -0.093 0.000 0.805 114 N CB 1.256 39.714 38.487 -0.049 0.000 1.351 114 N HN -0.110 nan 8.380 nan 0.000 0.539 115 P HA 0.047 nan 4.420 nan 0.000 0.225 115 P C 1.128 178.379 177.300 -0.082 0.000 1.148 115 P CA 0.745 63.591 63.100 -0.423 0.000 0.779 115 P CB 0.170 31.610 31.700 -0.433 0.000 0.780 116 G N -0.514 108.265 108.800 -0.036 0.000 2.813 116 G HA2 0.005 3.965 3.960 0.000 0.000 0.209 116 G HA3 0.005 3.965 3.960 0.000 0.000 0.209 116 G C 0.575 175.501 174.900 0.043 0.000 1.150 116 G CA -0.201 44.908 45.100 0.015 0.000 0.785 116 G HN 0.220 nan 8.290 nan 0.000 0.535 117 L N 0.965 122.220 121.223 0.053 0.000 2.499 117 L HA 0.187 4.527 4.340 0.000 0.000 0.273 117 L C 0.436 177.387 176.870 0.134 0.000 1.195 117 L CA 0.279 55.163 54.840 0.074 0.000 0.882 117 L CB 0.724 42.822 42.059 0.065 0.000 1.133 117 L HN 0.066 nan 8.230 nan 0.000 0.483 118 K N 3.431 123.896 120.400 0.109 0.000 2.139 118 K HA 0.668 4.988 4.320 0.000 0.000 0.243 118 K C -0.939 175.790 176.600 0.214 0.000 0.983 118 K CA -0.576 55.782 56.287 0.118 0.000 0.890 118 K CB 1.915 34.431 32.500 0.026 0.000 1.090 118 K HN 0.390 nan 8.250 nan 0.000 0.445 119 F N -0.764 119.174 119.950 -0.019 0.000 2.581 119 F HA 0.562 5.089 4.527 0.000 0.000 0.311 119 F C -1.215 174.565 175.800 -0.033 0.000 1.113 119 F CA -1.183 56.801 58.000 -0.028 0.000 0.935 119 F CB 0.739 39.723 39.000 -0.025 0.000 1.232 119 F HN 0.238 nan 8.300 nan 0.000 0.445 120 I N 4.120 124.752 120.570 0.105 0.000 2.359 120 I HA 0.542 4.712 4.170 0.000 0.000 0.294 120 I C -0.770 175.424 176.117 0.129 0.000 0.987 120 I CA -1.234 60.072 61.300 0.010 0.000 1.225 120 I CB 1.820 39.819 38.000 -0.001 0.000 1.366 120 I HN 0.509 nan 8.210 nan 0.000 0.466 121 V N 7.356 127.311 119.914 0.067 0.000 2.448 121 V HA 0.437 4.557 4.120 0.000 0.000 0.295 121 V C -0.022 176.099 176.094 0.045 0.000 1.025 121 V CA -0.513 61.859 62.300 0.120 0.000 0.859 121 V CB 1.894 33.806 31.823 0.150 0.000 0.988 121 V HN 0.465 nan 8.190 nan 0.000 0.431 122 I N 4.200 124.805 120.570 0.059 0.000 2.321 122 I HA 0.582 4.753 4.170 0.000 0.000 0.291 122 I C 0.127 176.277 176.117 0.055 0.000 0.998 122 I CA 0.175 61.502 61.300 0.045 0.000 1.227 122 I CB 1.759 39.795 38.000 0.061 0.000 1.368 122 I HN 0.658 nan 8.210 nan 0.000 0.466 123 T N 2.868 117.452 114.554 0.050 0.000 2.889 123 T HA 0.425 4.775 4.350 0.000 0.000 0.315 123 T C 0.667 175.409 174.700 0.069 0.000 1.291 123 T CA -0.292 61.842 62.100 0.056 0.000 1.028 123 T CB 1.649 70.548 68.868 0.053 0.000 1.235 123 T HN 0.697 nan 8.240 nan 0.000 0.491 124 G N 1.887 110.736 108.800 0.080 0.000 2.880 124 G HA2 0.121 4.081 3.960 0.000 0.000 0.209 124 G HA3 0.121 4.081 3.960 0.000 0.000 0.209 124 G C 0.450 175.428 174.900 0.129 0.000 1.157 124 G CA -0.043 45.133 45.100 0.127 0.000 0.779 124 G HN 0.595 nan 8.290 nan 0.000 0.539 125 N N 0.197 118.940 118.700 0.072 0.000 2.746 125 N HA 0.288 5.028 4.740 0.000 0.000 0.250 125 N C -1.947 173.587 175.510 0.040 0.000 1.146 125 N CA -2.186 50.890 53.050 0.043 0.000 0.828 125 N CB 2.217 40.708 38.487 0.007 0.000 1.158 125 N HN -0.141 nan 8.380 nan 0.000 0.519 126 P HA 0.036 nan 4.420 nan 0.000 0.234 126 P C -0.167 177.142 177.300 0.016 0.000 1.167 126 P CA 0.747 63.864 63.100 0.029 0.000 0.763 126 P CB 0.549 32.269 31.700 0.032 0.000 0.835 127 D N -0.463 119.946 120.400 0.014 0.000 2.339 127 D HA 0.008 4.648 4.640 0.000 0.000 0.217 127 D C 1.037 177.340 176.300 0.005 0.000 1.050 127 D CA 0.366 54.369 54.000 0.006 0.000 0.856 127 D CB 0.136 40.937 40.800 0.002 0.000 0.922 127 D HN 0.262 nan 8.370 nan 0.000 0.518 128 S N 0.799 116.505 115.700 0.011 0.000 2.624 128 S HA 0.181 4.651 4.470 0.000 0.000 0.263 128 S C -1.469 173.142 174.600 0.020 0.000 1.287 128 S CA -1.004 57.204 58.200 0.014 0.000 0.990 128 S CB 1.781 64.993 63.200 0.020 0.000 0.950 128 S HN -0.185 nan 8.310 nan 0.000 0.561 129 P HA -0.145 nan 4.420 nan 0.000 0.214 129 P C 1.705 179.041 177.300 0.060 0.000 1.163 129 P CA 1.190 64.306 63.100 0.028 0.000 0.889 129 P CB -0.158 31.553 31.700 0.019 0.000 0.790 130 L N -0.779 120.491 121.223 0.078 0.000 2.012 130 L HA -0.210 4.130 4.340 0.000 0.000 0.210 130 L C 2.766 179.736 176.870 0.166 0.000 1.073 130 L CA 1.864 56.801 54.840 0.163 0.000 0.748 130 L CB -1.215 40.923 42.059 0.133 0.000 0.891 130 L HN -0.038 nan 8.230 nan 0.000 0.431 131 A N -0.747 122.120 122.820 0.079 0.000 1.883 131 A HA -0.215 4.106 4.320 0.000 0.000 0.217 131 A C 2.477 180.049 177.584 -0.019 0.000 1.186 131 A CA 2.224 54.276 52.037 0.026 0.000 0.624 131 A CB -0.696 18.314 19.000 0.016 0.000 0.822 131 A HN 0.403 nan 8.150 nan 0.000 0.444 132 S N -0.095 115.602 115.700 -0.005 0.000 2.382 132 S HA -0.156 4.314 4.470 0.000 0.000 0.228 132 S C 1.833 176.403 174.600 -0.050 0.000 1.027 132 S CA 1.428 59.612 58.200 -0.026 0.000 0.991 132 S CB -0.317 62.876 63.200 -0.011 0.000 0.823 132 S HN 0.882 nan 8.310 nan 0.000 0.469 133 E N 1.970 122.159 120.200 -0.018 0.000 2.478 133 E HA 0.029 4.379 4.350 0.000 0.000 0.194 133 E C 0.576 177.024 176.600 -0.253 0.000 1.045 133 E CA 0.174 56.554 56.400 -0.034 0.000 0.868 133 E CB -0.100 29.653 29.700 0.089 0.000 0.885 133 E HN 0.447 nan 8.360 nan 0.000 0.505 134 S N 0.523 115.960 115.700 -0.439 0.000 2.584 134 S HA 0.005 4.475 4.470 0.000 0.000 0.270 134 S C 0.598 174.811 174.600 -0.646 0.000 1.346 134 S CA -0.288 57.269 58.200 -1.072 0.000 1.018 134 S CB 1.277 64.088 63.200 -0.648 0.000 0.899 134 S HN 0.105 nan 8.310 nan 0.000 0.542 135 D N 0.174 120.175 120.400 -0.665 0.000 2.149 135 D HA 0.056 4.696 4.640 0.000 0.000 0.201 135 D C 0.098 176.255 176.300 -0.238 0.000 0.972 135 D CA 1.156 54.959 54.000 -0.329 0.000 0.835 135 D CB 0.129 40.786 40.800 -0.240 0.000 0.966 135 D HN 0.332 nan 8.370 nan 0.000 0.476 136 V N 0.519 120.280 119.914 -0.255 0.000 2.808 136 V HA 0.204 4.325 4.120 0.000 0.000 0.308 136 V C -0.717 175.272 176.094 -0.176 0.000 1.099 136 V CA -1.008 61.184 62.300 -0.181 0.000 0.920 136 V CB 2.678 34.414 31.823 -0.145 0.000 1.014 136 V HN 0.137 nan 8.190 nan 0.000 0.425 137 C N 6.791 126.003 119.300 -0.147 0.000 2.319 137 C HA 0.755 5.216 4.460 0.000 0.000 0.323 137 C C -0.522 174.388 174.990 -0.134 0.000 1.277 137 C CA -0.449 58.502 59.018 -0.111 0.000 1.517 137 C CB -0.490 27.203 27.740 -0.078 0.000 2.206 137 C HN 0.845 nan 8.230 nan 0.000 0.486 138 L N 5.790 126.930 121.223 -0.140 0.000 2.280 138 L HA 0.466 4.806 4.340 0.000 0.000 0.287 138 L C 0.424 177.262 176.870 -0.053 0.000 1.023 138 L CA 0.108 54.835 54.840 -0.189 0.000 0.819 138 L CB 1.546 43.436 42.059 -0.281 0.000 1.212 138 L HN 0.706 nan 8.230 nan 0.000 0.420 139 S N 0.372 116.065 115.700 -0.011 0.000 2.541 139 S HA 0.245 4.715 4.470 0.000 0.000 0.283 139 S C 1.186 175.820 174.600 0.056 0.000 1.196 139 S CA -0.226 57.995 58.200 0.035 0.000 1.062 139 S CB 1.371 64.596 63.200 0.041 0.000 1.009 139 S HN 0.765 nan 8.310 nan 0.000 0.502 140 T N 1.269 115.856 114.554 0.056 0.000 3.055 140 T HA 0.241 4.591 4.350 0.000 0.000 0.265 140 T C 1.512 176.208 174.700 -0.007 0.000 1.111 140 T CA 0.836 62.963 62.100 0.046 0.000 1.118 140 T CB -0.606 68.295 68.868 0.055 0.000 0.909 140 T HN 1.676 nan 8.240 nan 0.000 0.501 141 G N 2.687 111.454 108.800 -0.056 0.000 2.159 141 G HA2 -0.320 3.640 3.960 0.000 0.000 0.256 141 G HA3 -0.320 3.640 3.960 0.000 0.000 0.256 141 G C 0.234 174.776 174.900 -0.596 0.000 0.977 141 G CA 0.665 45.617 45.100 -0.246 0.000 0.652 141 G HN 1.740 nan 8.290 nan 0.000 0.531 142 H N -1.587 117.498 119.070 0.025 0.000 2.262 142 H HA -0.025 4.531 4.556 0.000 0.000 0.319 142 H C -1.329 174.009 175.328 0.018 0.000 0.947 142 H CA 0.486 56.546 56.048 0.021 0.000 1.060 142 H CB -2.090 27.683 29.762 0.018 0.000 1.605 142 H HN 0.581 nan 8.280 nan 0.000 0.346 143 P HA 0.302 nan 4.420 nan 0.000 0.270 143 P C 0.191 177.532 177.300 0.069 0.000 1.223 143 P CA 0.188 63.300 63.100 0.019 0.000 0.785 143 P CB 0.839 32.540 31.700 0.002 0.000 0.923 144 A N 2.298 125.153 122.820 0.057 0.000 2.477 144 A HA 0.130 4.451 4.320 0.000 0.000 0.246 144 A C 0.653 178.259 177.584 0.036 0.000 1.078 144 A CA -0.283 51.785 52.037 0.051 0.000 0.770 144 A CB -0.266 18.758 19.000 0.040 0.000 1.011 144 A HN 0.499 nan 8.150 nan 0.000 0.494 145 E N 1.118 121.339 120.200 0.034 0.000 2.390 145 E HA 0.148 4.498 4.350 0.000 0.000 0.261 145 E C 1.253 177.865 176.600 0.020 0.000 1.076 145 E CA 0.210 56.626 56.400 0.026 0.000 0.905 145 E CB 0.962 30.677 29.700 0.025 0.000 0.984 145 E HN 0.644 nan 8.360 nan 0.000 0.427 146 V N -1.067 118.857 119.914 0.016 0.000 3.608 146 V HA 0.028 4.148 4.120 0.000 0.000 0.269 146 V C 1.254 177.355 176.094 0.012 0.000 1.245 146 V CA -0.509 61.799 62.300 0.013 0.000 1.138 146 V CB -0.589 31.240 31.823 0.011 0.000 0.841 146 V HN 0.648 nan 8.190 nan 0.000 0.451 147 C N 3.624 122.932 119.300 0.013 0.000 2.348 147 C HA 0.017 4.477 4.460 0.000 0.000 0.391 147 C C 2.607 177.603 174.990 0.011 0.000 1.463 147 C CA 1.392 60.417 59.018 0.012 0.000 1.550 147 C CB 0.028 27.776 27.740 0.013 0.000 2.539 147 C HN 0.843 nan 8.230 nan 0.000 0.588 148 T N 3.072 117.632 114.554 0.009 0.000 2.929 148 T HA -0.141 4.209 4.350 0.000 0.000 0.271 148 T C 1.215 175.920 174.700 0.009 0.000 1.085 148 T CA 1.696 63.801 62.100 0.008 0.000 1.125 148 T CB -0.259 68.613 68.868 0.007 0.000 0.874 148 T HN 0.775 nan 8.240 nan 0.000 0.494 149 L N 0.502 121.731 121.223 0.009 0.000 2.607 149 L HA 0.421 4.761 4.340 0.000 0.000 0.228 149 L C 1.555 178.431 176.870 0.011 0.000 1.123 149 L CA -0.026 54.820 54.840 0.009 0.000 0.890 149 L CB -0.844 41.220 42.059 0.009 0.000 1.103 149 L HN 0.629 nan 8.230 nan 0.000 0.468 153 P HA 0.228 nan 4.420 nan 0.000 0.265 153 P C 0.342 177.653 177.300 0.019 0.000 1.222 153 P CA 0.106 63.219 63.100 0.023 0.000 0.767 153 P CB 0.620 32.334 31.700 0.024 0.000 0.801 154 T N -0.669 113.897 114.554 0.020 0.000 3.422 154 T HA 0.007 4.357 4.350 0.000 0.000 0.179 154 T C 1.579 176.289 174.700 0.017 0.000 0.946 154 T CA 0.402 62.511 62.100 0.016 0.000 1.025 154 T CB -0.961 67.915 68.868 0.014 0.000 1.298 154 T HN 0.160 nan 8.240 nan 0.000 0.312 155 T N 3.603 118.168 114.554 0.018 0.000 2.699 155 T HA -0.164 4.186 4.350 0.000 0.000 0.268 155 T C 2.394 177.108 174.700 0.023 0.000 1.036 155 T CA 2.378 64.489 62.100 0.018 0.000 1.147 155 T CB -0.895 67.984 68.868 0.019 0.000 0.862 155 T HN 0.700 nan 8.240 nan 0.000 0.446 156 S N 2.256 117.974 115.700 0.030 0.000 2.359 156 S HA -0.194 4.276 4.470 0.000 0.000 0.224 156 S C 2.323 176.943 174.600 0.035 0.000 1.035 156 S CA 1.827 60.050 58.200 0.037 0.000 1.018 156 S CB -1.429 61.798 63.200 0.045 0.000 0.876 156 S HN 0.738 nan 8.310 nan 0.000 0.448 157 T N -0.859 113.713 114.554 0.029 0.000 2.951 157 T HA -0.026 4.324 4.350 0.000 0.000 0.268 157 T C 1.860 176.573 174.700 0.023 0.000 1.073 157 T CA 1.530 63.646 62.100 0.027 0.000 1.134 157 T CB -1.249 67.632 68.868 0.021 0.000 0.884 157 T HN 0.435 nan 8.240 nan 0.000 0.479 158 T N 1.988 116.553 114.554 0.019 0.000 2.777 158 T HA 0.059 4.409 4.350 0.000 0.000 0.266 158 T C 1.283 175.994 174.700 0.018 0.000 1.040 158 T CA 0.496 62.604 62.100 0.015 0.000 1.141 158 T CB -0.482 68.393 68.868 0.010 0.000 0.868 158 T HN 0.242 nan 8.240 nan 0.000 0.444 162 V N 2.326 122.252 119.914 0.018 0.000 2.427 162 V HA 0.027 4.147 4.120 0.000 0.000 0.248 162 V C 2.389 178.500 176.094 0.029 0.000 1.051 162 V CA 1.991 64.296 62.300 0.009 0.000 1.048 162 V CB -0.528 31.296 31.823 0.002 0.000 0.666 162 V HN 0.535 nan 8.190 nan 0.000 0.456 163 I N 0.761 121.374 120.570 0.072 0.000 2.226 163 I HA -0.183 3.987 4.170 0.000 0.000 0.245 163 I C 2.611 178.810 176.117 0.137 0.000 1.100 163 I CA 1.668 63.057 61.300 0.149 0.000 1.374 163 I CB -0.951 37.159 38.000 0.183 0.000 1.057 163 I HN 0.414 nan 8.210 nan 0.000 0.413 164 G N 0.687 109.539 108.800 0.087 0.000 2.476 164 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 164 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 164 G C 1.243 176.113 174.900 -0.049 0.000 1.164 164 G CA 1.173 46.302 45.100 0.048 0.000 0.768 164 G HN 0.292 nan 8.290 nan 0.000 0.560 165 D N 0.586 120.957 120.400 -0.048 0.000 2.123 165 D HA -0.086 4.555 4.640 0.000 0.000 0.196 165 D C 2.542 178.798 176.300 -0.074 0.000 0.992 165 D CA 0.535 54.485 54.000 -0.084 0.000 0.833 165 D CB -0.268 40.499 40.800 -0.055 0.000 0.954 165 D HN 0.392 nan 8.370 nan 0.000 0.455 166 I N 0.515 121.070 120.570 -0.025 0.000 2.127 166 I HA -0.265 3.905 4.170 0.000 0.000 0.241 166 I C 2.432 178.574 176.117 0.043 0.000 1.075 166 I CA 0.831 62.119 61.300 -0.019 0.000 1.334 166 I CB -0.211 37.753 38.000 -0.059 0.000 1.040 166 I HN -0.010 nan 8.210 nan 0.000 0.405 167 L N -0.247 121.049 121.223 0.123 0.000 2.046 167 L HA -0.208 4.133 4.340 0.000 0.000 0.208 167 L C 2.578 179.530 176.870 0.137 0.000 1.077 167 L CA 1.031 56.006 54.840 0.225 0.000 0.747 167 L CB -0.628 41.654 42.059 0.373 0.000 0.896 167 L HN 0.107 nan 8.230 nan 0.000 0.432 168 V N -0.774 119.010 119.914 -0.217 0.000 2.307 168 V HA -0.238 3.882 4.120 0.000 0.000 0.245 168 V C 2.395 178.399 176.094 -0.150 0.000 1.045 168 V CA 1.525 63.544 62.300 -0.468 0.000 1.024 168 V CB -0.150 31.282 31.823 -0.651 0.000 0.651 168 V HN 0.174 nan 8.190 nan 0.000 0.449 169 V N -0.467 119.386 119.914 -0.101 0.000 2.307 169 V HA -0.235 3.885 4.120 0.000 0.000 0.245 169 V C 2.578 178.666 176.094 -0.010 0.000 1.045 169 V CA 1.731 63.999 62.300 -0.054 0.000 1.024 169 V CB -0.645 31.146 31.823 -0.053 0.000 0.651 169 V HN 0.518 nan 8.190 nan 0.000 0.449 170 Q N -0.147 119.662 119.800 0.014 0.000 2.167 170 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 170 Q C 1.426 177.458 176.000 0.054 0.000 0.970 170 Q CA 0.937 56.761 55.803 0.036 0.000 0.855 170 Q CB -0.650 28.122 28.738 0.057 0.000 0.911 170 Q HN 0.617 nan 8.270 nan 0.000 0.438 174 R N 1.268 121.770 120.500 0.002 0.000 2.115 174 R HA -0.047 4.293 4.340 0.000 0.000 0.230 174 R C 1.962 178.225 176.300 -0.062 0.000 1.111 174 R CA 2.050 58.142 56.100 -0.013 0.000 0.976 174 R CB -0.218 30.080 30.300 -0.004 0.000 0.870 174 R HN 0.346 nan 8.270 nan 0.000 0.445 175 T N -2.083 112.394 114.554 -0.129 0.000 3.100 175 T HA 0.033 4.383 4.350 0.000 0.000 0.253 175 T C 0.313 174.981 174.700 -0.054 0.000 1.118 175 T CA 0.046 61.964 62.100 -0.304 0.000 1.058 175 T CB -0.000 68.566 68.868 -0.503 0.000 0.953 175 T HN 0.292 nan 8.240 nan 0.000 0.515 176 E N 0.238 120.453 120.200 0.025 0.000 2.389 176 E HA -0.197 4.153 4.350 0.000 0.000 0.243 176 E C -0.558 176.113 176.600 0.119 0.000 1.154 176 E CA -0.102 56.338 56.400 0.066 0.000 0.723 176 E CB -2.232 27.497 29.700 0.048 0.000 1.261 176 E HN 0.649 nan 8.360 nan 0.000 0.390 177 F N 1.980 121.928 119.950 -0.003 0.000 2.607 177 F HA 0.032 4.559 4.527 0.001 0.000 0.374 177 F C 1.255 177.076 175.800 0.036 0.000 1.104 177 F CA 1.023 59.043 58.000 0.033 0.000 1.296 177 F CB 0.631 39.660 39.000 0.048 0.000 1.085 177 F HN 0.011 nan 8.300 nan 0.000 0.584 178 T N 3.780 118.018 114.554 -0.526 0.000 2.940 178 T HA 0.327 4.678 4.350 0.000 0.000 0.288 178 T C 0.931 175.389 174.700 -0.403 0.000 1.033 178 T CA -0.732 61.167 62.100 -0.335 0.000 1.033 178 T CB 1.491 70.227 68.868 -0.219 0.000 1.079 178 T HN 0.627 nan 8.240 nan 0.000 0.496 179 I N 0.918 121.378 120.570 -0.182 0.000 2.286 179 I HA -0.054 4.117 4.170 0.000 0.000 0.248 179 I C 2.135 178.220 176.117 -0.053 0.000 1.115 179 I CA 1.629 62.873 61.300 -0.093 0.000 1.392 179 I CB -0.589 37.374 38.000 -0.062 0.000 1.065 179 I HN 0.815 nan 8.210 nan 0.000 0.418 180 E N 0.419 120.562 120.200 -0.094 0.000 2.077 180 E HA -0.205 4.145 4.350 0.000 0.000 0.193 180 E C 2.153 178.706 176.600 -0.079 0.000 0.989 180 E CA 1.391 57.755 56.400 -0.060 0.000 0.800 180 E CB -0.236 29.428 29.700 -0.059 0.000 0.746 180 E HN 0.451 nan 8.360 nan 0.000 0.452 181 E N -0.421 119.644 120.200 -0.225 0.000 2.152 181 E HA -0.161 4.189 4.350 0.000 0.000 0.192 181 E C 1.932 178.488 176.600 -0.073 0.000 0.983 181 E CA 0.609 56.866 56.400 -0.237 0.000 0.818 181 E CB -0.359 29.059 29.700 -0.470 0.000 0.758 181 E HN 0.373 nan 8.360 nan 0.000 0.467 182 Y N 2.376 122.519 120.300 -0.260 0.000 2.097 182 Y HA -0.297 4.253 4.550 0.000 0.000 0.282 182 Y C 2.688 178.714 175.900 0.210 0.000 1.152 182 Y CA 2.321 60.536 58.100 0.192 0.000 1.136 182 Y CB -0.393 38.136 38.460 0.115 0.000 0.975 182 Y HN 0.087 nan 8.280 nan 0.000 0.498 183 S N -0.399 115.421 115.700 0.200 0.000 2.400 183 S HA -0.232 4.238 4.470 0.000 0.000 0.232 183 S C 1.841 176.478 174.600 0.062 0.000 1.025 183 S CA 1.519 59.794 58.200 0.125 0.000 0.993 183 S CB -0.540 62.724 63.200 0.107 0.000 0.808 183 S HN 0.514 nan 8.310 nan 0.000 0.478 184 K N 0.662 121.088 120.400 0.043 0.000 2.442 184 K HA 0.114 4.434 4.320 0.000 0.000 0.198 184 K C 1.669 178.249 176.600 -0.034 0.000 1.042 184 K CA 0.685 56.981 56.287 0.016 0.000 0.958 184 K CB -0.035 32.477 32.500 0.020 0.000 0.766 184 K HN 0.357 nan 8.250 nan 0.000 0.474 185 R N -0.234 120.210 120.500 -0.094 0.000 2.546 185 R HA 0.155 4.495 4.340 0.000 0.000 0.320 185 R C -0.669 175.197 176.300 -0.722 0.000 1.021 185 R CA -0.051 55.858 56.100 -0.319 0.000 1.088 185 R CB 0.468 30.582 30.300 -0.310 0.000 1.278 185 R HN 0.146 nan 8.270 nan 0.000 0.557 186 H N -1.552 117.321 119.070 -0.330 0.000 3.016 186 H HA 0.170 4.727 4.556 0.000 0.000 0.362 186 H C -0.564 174.684 175.328 -0.133 0.000 1.233 186 H CA -1.126 54.649 56.048 -0.456 0.000 1.124 186 H CB 0.783 29.953 29.762 -0.985 0.000 1.850 186 H HN 0.146 nan 8.280 nan 0.000 0.549 187 H N -0.736 118.441 119.070 0.179 0.000 2.730 187 H HA 0.215 4.771 4.556 0.000 0.000 0.376 187 H C 1.457 176.934 175.328 0.248 0.000 1.299 187 H CA 0.073 56.243 56.048 0.202 0.000 1.447 187 H CB 0.332 30.213 29.762 0.199 0.000 1.493 187 H HN 0.791 nan 8.280 nan 0.000 0.619 188 G N 0.282 109.315 108.800 0.388 0.000 2.448 188 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 188 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 188 G C 1.695 176.757 174.900 0.271 0.000 1.127 188 G CA 0.416 45.671 45.100 0.259 0.000 0.766 188 G HN 0.872 nan 8.290 nan 0.000 0.552 189 G N -0.092 108.984 108.800 0.461 0.000 2.462 189 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 189 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 189 G C 1.468 176.397 174.900 0.047 0.000 1.121 189 G CA 0.668 45.920 45.100 0.255 0.000 0.758 189 G HN 0.483 nan 8.290 nan 0.000 0.559 190 Y N 0.003 120.245 120.300 -0.096 0.000 2.497 190 Y HA 0.222 4.773 4.550 0.000 0.000 0.292 190 Y C 1.736 177.643 175.900 0.012 0.000 1.137 190 Y CA -0.059 57.990 58.100 -0.085 0.000 1.285 190 Y CB -0.072 38.275 38.460 -0.188 0.000 0.991 190 Y HN 0.079 nan 8.280 nan 0.000 0.556 191 L N 0.000 121.321 121.223 0.163 0.000 2.949 191 L HA 0.000 4.340 4.340 0.000 0.000 0.249 191 L CA 0.000 54.908 54.840 0.113 0.000 0.813 191 L CB 0.000 42.120 42.059 0.102 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502