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 1hsl_1_B DATA FIRST_RESID 1 DATA SEQUENCE AIPQKIRIGT DPTYAPFESK NAQGELVGFD IDLAKELcKR INTQcTFVEN DATA SEQUENCE PLDALIPSLK AKKIDAIMSS LSITEKRQQE IAFTDKLYAA DSRLVVAKNS DATA SEQUENCE DIQPTVASLK GKRVGVLQGT TQETFGNEHW APKGIEIVSY QGQDNIYSDL DATA SEQUENCE TAGRIDAAFQ DEVAASEGFL KQPVGKDYKF GGPAVKDEKL FGVGTGMGLR DATA SEQUENCE KEDNELREAL NKAFAEMRAD GTYEKLAKKY FDFDVYGG 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 0.000 177.575 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 2 I N 2.451 123.014 120.570 -0.013 0.000 2.287 2 I HA 0.576 4.743 4.170 -0.005 0.000 0.290 2 I C -2.464 173.643 176.117 -0.017 0.000 1.069 2 I CA -2.423 58.869 61.300 -0.014 0.000 1.237 2 I CB 0.329 38.323 38.000 -0.009 0.000 1.418 2 I HN 0.282 nan 8.210 nan 0.000 0.481 3 P HA 0.139 nan 4.420 nan 0.000 0.265 3 P C -0.322 176.962 177.300 -0.027 0.000 1.193 3 P CA -0.076 63.008 63.100 -0.026 0.000 0.765 3 P CB 0.487 32.167 31.700 -0.032 0.000 0.823 4 Q N 1.183 120.968 119.800 -0.025 0.000 2.389 4 Q HA 0.053 4.390 4.340 -0.005 0.000 0.204 4 Q C 0.530 176.512 176.000 -0.030 0.000 0.944 4 Q CA 0.961 56.749 55.803 -0.024 0.000 0.908 4 Q CB 0.221 28.948 28.738 -0.018 0.000 1.002 4 Q HN 0.184 nan 8.270 nan 0.000 0.493 5 K N 1.405 121.783 120.400 -0.036 0.000 2.613 5 K HA 0.352 4.668 4.320 -0.005 0.000 0.248 5 K C -1.710 174.854 176.600 -0.060 0.000 0.959 5 K CA -0.657 55.601 56.287 -0.048 0.000 0.855 5 K CB 1.525 33.999 32.500 -0.042 0.000 1.143 5 K HN 0.277 nan 8.250 nan 0.000 0.437 6 I N 3.252 123.774 120.570 -0.080 0.000 2.359 6 I HA 0.410 4.577 4.170 -0.005 0.000 0.294 6 I C -0.689 175.353 176.117 -0.125 0.000 0.987 6 I CA -0.807 60.439 61.300 -0.090 0.000 1.225 6 I CB 0.880 38.831 38.000 -0.083 0.000 1.366 6 I HN 0.525 nan 8.210 nan 0.000 0.466 7 R N 7.712 128.152 120.500 -0.101 0.000 2.205 7 R HA 0.469 4.806 4.340 -0.005 0.000 0.342 7 R C -0.780 175.461 176.300 -0.098 0.000 1.058 7 R CA -0.400 55.638 56.100 -0.104 0.000 0.904 7 R CB 0.764 31.028 30.300 -0.061 0.000 1.089 7 R HN 0.633 nan 8.270 nan 0.000 0.471 8 I N 2.894 123.376 120.570 -0.147 0.000 2.308 8 I HA 0.148 4.315 4.170 -0.005 0.000 0.293 8 I C 1.071 177.227 176.117 0.064 0.000 1.078 8 I CA -0.145 61.117 61.300 -0.065 0.000 1.292 8 I CB 1.233 39.144 38.000 -0.150 0.000 1.423 8 I HN 0.627 nan 8.210 nan 0.000 0.493 9 G N 4.534 113.366 108.800 0.053 0.000 2.432 9 G HA2 0.554 4.511 3.960 -0.005 0.000 0.257 9 G HA3 0.554 4.511 3.960 -0.005 0.000 0.257 9 G C -0.301 174.663 174.900 0.106 0.000 1.238 9 G CA -0.067 45.076 45.100 0.072 0.000 0.838 9 G HN 0.570 nan 8.290 nan 0.000 0.547 10 T N -0.352 114.269 114.554 0.113 0.000 2.916 10 T HA 0.391 4.738 4.350 -0.005 0.000 0.305 10 T C -1.481 173.256 174.700 0.062 0.000 1.119 10 T CA -0.834 61.325 62.100 0.098 0.000 1.008 10 T CB 2.290 71.214 68.868 0.093 0.000 1.129 10 T HN 0.403 nan 8.240 nan 0.000 0.480 11 D N 2.940 123.366 120.400 0.044 0.000 2.443 11 D HA 0.318 4.954 4.640 -0.005 0.000 0.221 11 D C -1.812 174.526 176.300 0.062 0.000 1.097 11 D CA -2.445 51.576 54.000 0.036 0.000 0.865 11 D CB 1.184 41.984 40.800 0.000 0.000 1.034 11 D HN 0.145 nan 8.370 nan 0.000 0.511 12 P HA 0.063 nan 4.420 nan 0.000 0.261 12 P C 0.249 177.607 177.300 0.097 0.000 1.650 12 P CA 0.116 63.260 63.100 0.072 0.000 0.846 12 P CB -0.579 31.147 31.700 0.043 0.000 1.758 13 T N -5.976 108.657 114.554 0.132 0.000 3.145 13 T HA 0.146 4.492 4.350 -0.005 0.000 0.281 13 T C -0.173 174.690 174.700 0.272 0.000 1.003 13 T CA -0.249 61.940 62.100 0.150 0.000 0.901 13 T CB -0.469 68.458 68.868 0.098 0.000 1.112 13 T HN -0.070 nan 8.240 nan 0.000 0.535 14 Y N 2.934 123.302 120.300 0.114 0.000 2.747 14 Y HA 0.724 5.270 4.550 -0.005 0.000 0.362 14 Y C 0.399 176.412 175.900 0.189 0.000 1.026 14 Y CA -2.048 56.157 58.100 0.174 0.000 1.135 14 Y CB -0.137 38.448 38.460 0.208 0.000 1.175 14 Y HN 0.446 nan 8.280 nan 0.000 0.643 15 A N 4.137 127.018 122.820 0.102 0.000 2.466 15 A HA 0.297 4.614 4.320 -0.005 0.000 0.238 15 A C -1.632 175.814 177.584 -0.231 0.000 1.074 15 A CA -0.908 51.106 52.037 -0.039 0.000 0.774 15 A CB 0.052 19.050 19.000 -0.002 0.000 1.015 15 A HN 0.525 nan 8.150 nan 0.000 0.498 16 P HA 0.076 nan 4.420 nan 0.000 0.253 16 P C 0.651 177.627 177.300 -0.540 0.000 1.260 16 P CA 0.521 63.347 63.100 -0.457 0.000 0.800 16 P CB -0.004 31.386 31.700 -0.517 0.000 1.162 17 F N 1.783 121.729 119.950 -0.007 0.000 2.118 17 F HA -0.004 4.520 4.527 -0.006 0.000 0.293 17 F C 1.409 177.255 175.800 0.077 0.000 1.102 17 F CA 0.694 58.747 58.000 0.087 0.000 1.247 17 F CB 0.010 39.178 39.000 0.280 0.000 1.017 17 F HN -0.066 nan 8.300 nan 0.000 0.475 18 E N 0.616 120.986 120.200 0.283 0.000 2.294 18 E HA 0.388 4.735 4.350 -0.005 0.000 0.272 18 E C -1.329 175.347 176.600 0.127 0.000 0.896 18 E CA -0.628 55.858 56.400 0.142 0.000 0.802 18 E CB 1.474 31.245 29.700 0.119 0.000 1.267 18 E HN 0.122 nan 8.360 nan 0.000 0.406 19 S N 2.132 117.871 115.700 0.065 0.000 2.556 19 S HA 0.570 5.037 4.470 -0.005 0.000 0.271 19 S C -0.323 174.297 174.600 0.032 0.000 1.135 19 S CA -1.097 57.142 58.200 0.064 0.000 0.858 19 S CB 1.902 65.144 63.200 0.070 0.000 1.114 19 S HN 0.376 nan 8.310 nan 0.000 0.468 20 K N 1.337 121.757 120.400 0.033 0.000 2.149 20 K HA 0.378 4.695 4.320 -0.005 0.000 0.245 20 K C 0.223 176.836 176.600 0.021 0.000 1.024 20 K CA -0.481 55.819 56.287 0.022 0.000 0.899 20 K CB 0.173 32.689 32.500 0.027 0.000 1.038 20 K HN 0.802 nan 8.250 nan 0.000 0.496 21 N N -0.873 117.836 118.700 0.016 0.000 3.167 21 N HA 0.256 4.993 4.740 -0.005 0.000 0.323 21 N C 0.343 175.861 175.510 0.013 0.000 1.478 21 N CA -0.298 52.760 53.050 0.014 0.000 0.753 21 N CB 0.223 38.716 38.487 0.009 0.000 1.721 21 N HN 0.389 nan 8.380 nan 0.000 0.618 22 A N -0.453 122.373 122.820 0.009 0.000 1.892 22 A HA -0.205 4.111 4.320 -0.005 0.000 0.218 22 A C 1.592 179.182 177.584 0.009 0.000 1.188 22 A CA 1.600 53.642 52.037 0.009 0.000 0.631 22 A CB -1.021 17.982 19.000 0.005 0.000 0.822 22 A HN 0.723 nan 8.150 nan 0.000 0.447 23 Q N -0.657 119.148 119.800 0.008 0.000 2.452 23 Q HA 0.114 4.451 4.340 -0.005 0.000 0.214 23 Q C 1.257 177.264 176.000 0.013 0.000 0.966 23 Q CA 0.616 56.425 55.803 0.009 0.000 0.964 23 Q CB -0.674 28.069 28.738 0.007 0.000 0.992 23 Q HN 0.863 nan 8.270 nan 0.000 0.517 24 G N 1.363 110.171 108.800 0.014 0.000 2.216 24 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.269 24 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.269 24 G C 0.191 175.101 174.900 0.016 0.000 0.981 24 G CA 1.032 46.142 45.100 0.017 0.000 0.658 24 G HN 0.486 nan 8.290 nan 0.000 0.539 25 E N -0.497 119.711 120.200 0.013 0.000 2.390 25 E HA 0.530 4.876 4.350 -0.005 0.000 0.261 25 E C 0.535 177.133 176.600 -0.003 0.000 1.076 25 E CA -0.697 55.709 56.400 0.010 0.000 0.905 25 E CB 0.302 30.008 29.700 0.011 0.000 0.984 25 E HN 0.085 nan 8.360 nan 0.000 0.427 26 L N 3.302 124.510 121.223 -0.024 0.000 2.380 26 L HA 0.373 4.710 4.340 -0.005 0.000 0.273 26 L C -0.585 176.243 176.870 -0.071 0.000 1.138 26 L CA 0.027 54.826 54.840 -0.069 0.000 0.832 26 L CB 1.136 43.100 42.059 -0.159 0.000 1.124 26 L HN 0.365 nan 8.230 nan 0.000 0.454 27 V N 2.233 122.117 119.914 -0.049 0.000 3.012 27 V HA 0.963 5.080 4.120 -0.005 0.000 0.307 27 V C -0.183 175.920 176.094 0.014 0.000 1.166 27 V CA 0.213 62.510 62.300 -0.005 0.000 0.974 27 V CB 2.042 33.875 31.823 0.017 0.000 1.040 27 V HN 0.963 nan 8.190 nan 0.000 0.428 28 G N 2.472 111.315 108.800 0.071 0.000 2.333 28 G HA2 0.109 4.066 3.960 -0.005 0.000 0.330 28 G HA3 0.109 4.066 3.960 -0.005 0.000 0.330 28 G C -0.506 174.371 174.900 -0.039 0.000 1.465 28 G CA -0.025 45.083 45.100 0.013 0.000 0.996 28 G HN 0.956 nan 8.290 nan 0.000 0.655 29 F N 0.484 120.033 119.950 -0.668 0.000 2.269 29 F HA 0.053 4.578 4.527 -0.004 0.000 0.301 29 F C 1.934 177.755 175.800 0.035 0.000 1.082 29 F CA 2.335 60.089 58.000 -0.411 0.000 1.360 29 F CB 0.210 38.783 39.000 -0.711 0.000 1.041 29 F HN 0.404 nan 8.300 nan 0.000 0.512 30 D N 0.064 120.540 120.400 0.127 0.000 2.149 30 D HA -0.106 4.531 4.640 -0.005 0.000 0.201 30 D C 2.432 178.744 176.300 0.020 0.000 0.972 30 D CA 0.885 54.943 54.000 0.096 0.000 0.835 30 D CB -0.085 40.847 40.800 0.220 0.000 0.966 30 D HN 0.181 nan 8.370 nan 0.000 0.476 31 I N 1.438 121.990 120.570 -0.031 0.000 2.142 31 I HA -0.207 3.959 4.170 -0.005 0.000 0.240 31 I C 1.709 177.829 176.117 0.004 0.000 1.078 31 I CA 1.302 62.521 61.300 -0.135 0.000 1.343 31 I CB -1.033 36.827 38.000 -0.233 0.000 1.046 31 I HN -0.037 nan 8.210 nan 0.000 0.405 32 D N 0.624 121.036 120.400 0.019 0.000 2.104 32 D HA -0.165 4.471 4.640 -0.005 0.000 0.194 32 D C 2.243 178.550 176.300 0.012 0.000 0.994 32 D CA 0.892 54.923 54.000 0.051 0.000 0.830 32 D CB -0.364 40.508 40.800 0.121 0.000 0.959 32 D HN 0.078 nan 8.370 nan 0.000 0.452 33 L N 0.974 122.127 121.223 -0.118 0.000 1.990 33 L HA -0.186 4.150 4.340 -0.005 0.000 0.213 33 L C 2.352 179.263 176.870 0.068 0.000 1.072 33 L CA 1.776 56.569 54.840 -0.078 0.000 0.755 33 L CB -1.117 40.818 42.059 -0.206 0.000 0.889 33 L HN 0.005 nan 8.230 nan 0.000 0.432 34 A N -1.448 121.444 122.820 0.119 0.000 1.930 34 A HA -0.204 4.113 4.320 -0.005 0.000 0.217 34 A C 2.322 180.015 177.584 0.182 0.000 1.175 34 A CA 1.518 53.664 52.037 0.182 0.000 0.627 34 A CB -0.403 18.799 19.000 0.336 0.000 0.815 34 A HN 0.391 nan 8.150 nan 0.000 0.443 35 K N -0.692 119.842 120.400 0.224 0.000 2.074 35 K HA -0.221 4.096 4.320 -0.005 0.000 0.209 35 K C 2.111 178.774 176.600 0.105 0.000 1.048 35 K CA 1.743 58.134 56.287 0.173 0.000 0.926 35 K CB -0.071 32.531 32.500 0.170 0.000 0.713 35 K HN 0.480 nan 8.250 nan 0.000 0.444 36 E N 0.785 121.045 120.200 0.100 0.000 2.112 36 E HA -0.100 4.247 4.350 -0.005 0.000 0.190 36 E C 1.742 178.396 176.600 0.089 0.000 0.979 36 E CA 0.644 57.095 56.400 0.086 0.000 0.814 36 E CB -0.080 29.672 29.700 0.087 0.000 0.762 36 E HN 0.011 nan 8.360 nan 0.000 0.460 37 L N 0.246 121.532 121.223 0.106 0.000 1.989 37 L HA -0.211 4.126 4.340 -0.005 0.000 0.211 37 L C 2.410 179.318 176.870 0.063 0.000 1.071 37 L CA 1.494 56.395 54.840 0.102 0.000 0.749 37 L CB -1.080 41.048 42.059 0.115 0.000 0.890 37 L HN 0.328 nan 8.230 nan 0.000 0.431 38 c N -0.564 118.064 118.600 0.047 0.000 2.388 38 c HA -0.235 4.331 4.570 -0.005 0.000 0.277 38 c C 2.679 176.782 174.090 0.021 0.000 1.210 38 c CA 0.916 57.255 56.329 0.017 0.000 1.743 38 c CB -0.927 41.579 42.510 -0.006 0.000 2.047 38 c HN 0.496 nan 8.230 nan 0.000 0.458 39 K N 0.314 120.733 120.400 0.031 0.000 2.059 39 K HA -0.213 4.104 4.320 -0.005 0.000 0.212 39 K C 2.232 178.848 176.600 0.026 0.000 1.050 39 K CA 1.619 57.923 56.287 0.028 0.000 0.927 39 K CB -0.341 32.180 32.500 0.035 0.000 0.714 39 K HN 0.525 nan 8.250 nan 0.000 0.447 40 R N 0.799 121.319 120.500 0.034 0.000 2.120 40 R HA -0.107 4.230 4.340 -0.005 0.000 0.234 40 R C 2.331 178.647 176.300 0.028 0.000 1.123 40 R CA 1.454 57.574 56.100 0.033 0.000 0.975 40 R CB -0.393 29.935 30.300 0.046 0.000 0.866 40 R HN 0.440 nan 8.270 nan 0.000 0.446 41 I N -1.943 118.642 120.570 0.026 0.000 3.793 41 I HA 0.087 4.254 4.170 -0.005 0.000 0.315 41 I C 0.199 176.322 176.117 0.009 0.000 1.275 41 I CA 0.091 61.402 61.300 0.018 0.000 1.214 41 I CB -0.329 37.681 38.000 0.016 0.000 1.018 41 I HN 0.173 nan 8.210 nan 0.000 0.439 42 N N 2.483 121.189 118.700 0.010 0.000 2.746 42 N HA -0.184 4.553 4.740 -0.005 0.000 0.250 42 N C -0.202 175.307 175.510 -0.002 0.000 1.055 42 N CA 0.754 53.807 53.050 0.005 0.000 0.699 42 N CB -0.637 37.853 38.487 0.005 0.000 0.919 42 N HN 0.799 nan 8.380 nan 0.000 0.548 43 T N -1.782 112.768 114.554 -0.008 0.000 2.896 43 T HA 0.351 4.698 4.350 -0.005 0.000 0.297 43 T C -0.449 174.235 174.700 -0.028 0.000 1.108 43 T CA -0.760 61.329 62.100 -0.018 0.000 1.004 43 T CB 1.761 70.615 68.868 -0.023 0.000 1.159 43 T HN 0.214 nan 8.240 nan 0.000 0.499 44 Q N 0.905 120.685 119.800 -0.033 0.000 2.286 44 Q HA 0.421 4.758 4.340 -0.005 0.000 0.267 44 Q C -0.621 175.331 176.000 -0.080 0.000 1.028 44 Q CA -0.438 55.339 55.803 -0.044 0.000 0.901 44 Q CB 0.416 29.133 28.738 -0.036 0.000 1.183 44 Q HN 0.593 nan 8.270 nan 0.000 0.392 45 c N 2.907 121.438 118.600 -0.113 0.000 2.322 45 c HA 0.467 5.034 4.570 -0.005 0.000 0.324 45 c C 0.372 174.289 174.090 -0.288 0.000 1.284 45 c CA -0.338 55.857 56.329 -0.223 0.000 1.606 45 c CB 1.188 43.526 42.510 -0.287 0.000 2.251 45 c HN 0.690 nan 8.230 nan 0.000 0.502 46 T N 3.488 117.867 114.554 -0.291 0.000 2.823 46 T HA 0.570 4.917 4.350 -0.005 0.000 0.279 46 T C -0.712 173.787 174.700 -0.335 0.000 0.998 46 T CA -0.071 61.892 62.100 -0.228 0.000 0.994 46 T CB 0.419 69.232 68.868 -0.091 0.000 0.960 46 T HN 0.368 nan 8.240 nan 0.000 0.448 47 F N 2.125 122.083 119.950 0.015 0.000 2.404 47 F HA 0.511 5.037 4.527 -0.001 0.000 0.345 47 F C 0.360 176.168 175.800 0.014 0.000 1.110 47 F CA -0.848 57.162 58.000 0.016 0.000 1.130 47 F CB 0.979 39.994 39.000 0.025 0.000 1.129 47 F HN 0.116 nan 8.300 nan 0.000 0.500 48 V N 3.386 123.395 119.914 0.159 0.000 2.394 48 V HA 0.228 4.345 4.120 -0.005 0.000 0.282 48 V C -0.207 175.949 176.094 0.104 0.000 1.031 48 V CA -0.798 61.560 62.300 0.096 0.000 0.881 48 V CB 1.404 33.258 31.823 0.051 0.000 0.982 48 V HN 0.775 nan 8.190 nan 0.000 0.451 49 E N 4.822 125.072 120.200 0.083 0.000 2.134 49 E HA 0.501 4.848 4.350 -0.005 0.000 0.278 49 E C -0.976 175.653 176.600 0.048 0.000 0.959 49 E CA -0.607 55.835 56.400 0.070 0.000 0.783 49 E CB 1.414 31.154 29.700 0.066 0.000 1.095 49 E HN 0.720 nan 8.360 nan 0.000 0.399 50 N N 2.751 121.475 118.700 0.041 0.000 2.509 50 N HA 0.421 5.158 4.740 -0.005 0.000 0.280 50 N C -2.760 172.763 175.510 0.021 0.000 1.306 50 N CA -1.926 51.140 53.050 0.027 0.000 0.782 50 N CB 2.177 40.676 38.487 0.019 0.000 1.493 50 N HN 0.451 nan 8.380 nan 0.000 0.498 51 P HA -0.003 nan 4.420 nan 0.000 0.271 51 P C 0.598 177.896 177.300 -0.004 0.000 1.218 51 P CA -0.250 62.855 63.100 0.008 0.000 0.780 51 P CB 0.993 32.699 31.700 0.011 0.000 0.901 52 L N 3.252 124.463 121.223 -0.020 0.000 2.129 52 L HA -0.206 4.131 4.340 -0.005 0.000 0.212 52 L C 1.983 178.836 176.870 -0.027 0.000 1.087 52 L CA 2.173 56.992 54.840 -0.035 0.000 0.757 52 L CB -1.163 40.852 42.059 -0.074 0.000 0.896 52 L HN 0.448 nan 8.230 nan 0.000 0.434 53 D N -0.923 119.466 120.400 -0.019 0.000 2.264 53 D HA -0.174 4.463 4.640 -0.005 0.000 0.208 53 D C 1.689 177.981 176.300 -0.014 0.000 0.966 53 D CA 1.109 55.099 54.000 -0.016 0.000 0.864 53 D CB 0.009 40.804 40.800 -0.009 0.000 0.933 53 D HN 0.488 nan 8.370 nan 0.000 0.499 54 A N 0.419 123.233 122.820 -0.010 0.000 2.195 54 A HA 0.198 4.515 4.320 -0.005 0.000 0.210 54 A C 2.412 179.988 177.584 -0.013 0.000 1.165 54 A CA -0.204 51.828 52.037 -0.009 0.000 0.806 54 A CB -0.370 18.628 19.000 -0.003 0.000 0.847 54 A HN 0.164 nan 8.150 nan 0.000 0.482 55 L N -0.556 120.657 121.223 -0.016 0.000 2.027 55 L HA -0.185 4.152 4.340 -0.005 0.000 0.206 55 L C 2.228 179.077 176.870 -0.035 0.000 1.074 55 L CA 1.280 56.108 54.840 -0.020 0.000 0.745 55 L CB -0.628 41.420 42.059 -0.019 0.000 0.898 55 L HN 0.362 nan 8.230 nan 0.000 0.433 56 I N -0.528 120.019 120.570 -0.040 0.000 2.252 56 I HA -0.142 4.025 4.170 -0.005 0.000 0.245 56 I C -0.364 175.725 176.117 -0.047 0.000 1.102 56 I CA 1.236 62.504 61.300 -0.053 0.000 1.385 56 I CB -2.152 35.823 38.000 -0.042 0.000 1.064 56 I HN 0.199 nan 8.210 nan 0.000 0.414 57 P HA -0.105 nan 4.420 nan 0.000 0.214 57 P C 1.787 179.069 177.300 -0.029 0.000 1.162 57 P CA 1.574 64.656 63.100 -0.029 0.000 0.879 57 P CB -0.049 31.638 31.700 -0.022 0.000 0.786 58 S N 0.041 115.725 115.700 -0.026 0.000 2.392 58 S HA -0.175 4.292 4.470 -0.005 0.000 0.232 58 S C 1.930 176.510 174.600 -0.032 0.000 1.041 58 S CA 1.286 59.472 58.200 -0.024 0.000 1.026 58 S CB -1.155 62.034 63.200 -0.017 0.000 0.845 58 S HN 0.067 nan 8.310 nan 0.000 0.465 59 L N 1.700 122.897 121.223 -0.044 0.000 1.976 59 L HA -0.031 4.305 4.340 -0.005 0.000 0.209 59 L C 1.876 178.714 176.870 -0.053 0.000 1.071 59 L CA 1.883 56.689 54.840 -0.057 0.000 0.746 59 L CB -0.546 41.464 42.059 -0.082 0.000 0.890 59 L HN 0.070 nan 8.230 nan 0.000 0.432 60 K N -0.450 119.919 120.400 -0.052 0.000 2.520 60 K HA -0.025 4.292 4.320 -0.005 0.000 0.197 60 K C 1.508 178.087 176.600 -0.034 0.000 1.043 60 K CA 0.832 57.092 56.287 -0.044 0.000 0.944 60 K CB -0.255 32.220 32.500 -0.041 0.000 0.770 60 K HN 0.478 nan 8.250 nan 0.000 0.480 61 A N 0.648 123.449 122.820 -0.031 0.000 2.348 61 A HA 0.075 4.392 4.320 -0.005 0.000 0.224 61 A C 0.104 177.673 177.584 -0.025 0.000 1.227 61 A CA -0.108 51.914 52.037 -0.025 0.000 0.885 61 A CB -0.055 18.932 19.000 -0.021 0.000 0.933 61 A HN 0.255 nan 8.150 nan 0.000 0.506 62 K N -0.799 119.583 120.400 -0.030 0.000 3.193 62 K HA -0.231 4.086 4.320 -0.005 0.000 0.294 62 K C 0.860 177.444 176.600 -0.027 0.000 1.185 62 K CA 1.149 57.418 56.287 -0.030 0.000 0.866 62 K CB -1.030 31.454 32.500 -0.027 0.000 1.227 62 K HN 0.433 nan 8.250 nan 0.000 0.467 63 K N 0.551 120.937 120.400 -0.024 0.000 2.148 63 K HA -0.016 4.301 4.320 -0.005 0.000 0.204 63 K C 1.463 178.050 176.600 -0.021 0.000 1.050 63 K CA 1.379 57.655 56.287 -0.019 0.000 0.942 63 K CB -0.054 32.437 32.500 -0.015 0.000 0.724 63 K HN 0.542 nan 8.250 nan 0.000 0.446 64 I N -3.274 117.280 120.570 -0.027 0.000 3.108 64 I HA 0.293 4.460 4.170 -0.005 0.000 0.312 64 I C -0.248 175.842 176.117 -0.044 0.000 1.095 64 I CA -0.832 60.448 61.300 -0.033 0.000 1.000 64 I CB 1.935 39.920 38.000 -0.026 0.000 1.229 64 I HN -0.276 nan 8.210 nan 0.000 0.454 65 D N 1.304 121.673 120.400 -0.052 0.000 2.454 65 D HA 0.384 5.021 4.640 -0.005 0.000 0.214 65 D C 0.351 176.611 176.300 -0.067 0.000 1.088 65 D CA 0.417 54.382 54.000 -0.058 0.000 0.855 65 D CB 1.684 42.450 40.800 -0.057 0.000 1.025 65 D HN 0.664 nan 8.370 nan 0.000 0.502 66 A N 0.513 123.294 122.820 -0.065 0.000 2.587 66 A HA 0.688 5.005 4.320 -0.005 0.000 0.293 66 A C -1.430 176.124 177.584 -0.049 0.000 1.087 66 A CA -0.584 51.412 52.037 -0.068 0.000 0.692 66 A CB 1.508 20.474 19.000 -0.056 0.000 1.291 66 A HN 0.003 nan 8.150 nan 0.000 0.407 67 I N 1.335 121.868 120.570 -0.062 0.000 2.382 67 I HA 0.406 4.572 4.170 -0.005 0.000 0.286 67 I C -0.644 175.481 176.117 0.014 0.000 1.002 67 I CA -0.330 60.954 61.300 -0.027 0.000 1.135 67 I CB 1.796 39.758 38.000 -0.064 0.000 1.288 67 I HN 0.656 nan 8.210 nan 0.000 0.448 68 M N 6.345 125.990 119.600 0.075 0.000 2.023 68 M HA 0.330 4.807 4.480 -0.005 0.000 0.325 68 M C -0.431 175.929 176.300 0.100 0.000 0.963 68 M CA 0.358 55.715 55.300 0.094 0.000 0.928 68 M CB 1.046 33.739 32.600 0.156 0.000 1.429 68 M HN 0.372 nan 8.290 nan 0.000 0.404 69 S N 2.171 117.913 115.700 0.071 0.000 2.745 69 S HA 0.198 4.664 4.470 -0.005 0.000 0.232 69 S C 0.066 174.681 174.600 0.024 0.000 0.804 69 S CA 0.330 58.567 58.200 0.061 0.000 1.071 69 S CB -0.214 62.997 63.200 0.019 0.000 1.480 69 S HN 0.914 nan 8.310 nan 0.000 0.467 70 S N 0.920 116.654 115.700 0.056 0.000 3.549 70 S HA -0.215 4.252 4.470 -0.005 0.000 0.366 70 S C -0.034 174.525 174.600 -0.068 0.000 1.012 70 S CA 0.487 58.679 58.200 -0.013 0.000 1.141 70 S CB -1.481 61.740 63.200 0.036 0.000 0.910 70 S HN 0.732 nan 8.310 nan 0.000 0.471 71 L N 2.977 124.180 121.223 -0.034 0.000 2.515 71 L HA 0.348 4.685 4.340 -0.005 0.000 0.281 71 L C 0.495 177.347 176.870 -0.031 0.000 1.131 71 L CA 0.456 55.304 54.840 0.014 0.000 0.905 71 L CB 0.463 42.597 42.059 0.124 0.000 1.246 71 L HN 0.314 nan 8.230 nan 0.000 0.463 72 S N 5.367 121.004 115.700 -0.105 0.000 2.572 72 S HA 0.345 4.811 4.470 -0.005 0.000 0.279 72 S C 0.158 174.530 174.600 -0.381 0.000 1.341 72 S CA -0.301 57.774 58.200 -0.209 0.000 1.043 72 S CB 0.456 63.574 63.200 -0.137 0.000 0.887 72 S HN 0.468 nan 8.310 nan 0.000 0.516 73 I N 3.060 123.302 120.570 -0.547 0.000 2.312 73 I HA 0.297 4.463 4.170 -0.005 0.000 0.291 73 I C 0.619 176.433 176.117 -0.505 0.000 1.031 73 I CA -0.125 60.615 61.300 -0.934 0.000 1.293 73 I CB 0.649 38.137 38.000 -0.853 0.000 1.403 73 I HN 0.647 nan 8.210 nan 0.000 0.484 74 T N 0.575 114.893 114.554 -0.394 0.000 2.896 74 T HA 0.257 4.604 4.350 -0.005 0.000 0.297 74 T C 0.604 175.233 174.700 -0.118 0.000 1.108 74 T CA -0.769 61.212 62.100 -0.198 0.000 1.004 74 T CB 2.260 71.042 68.868 -0.143 0.000 1.159 74 T HN 0.575 nan 8.240 nan 0.000 0.499 75 E N 0.589 120.735 120.200 -0.090 0.000 2.118 75 E HA -0.182 4.165 4.350 -0.005 0.000 0.195 75 E C 1.269 177.851 176.600 -0.029 0.000 0.992 75 E CA 1.374 57.742 56.400 -0.054 0.000 0.804 75 E CB 0.011 29.678 29.700 -0.056 0.000 0.741 75 E HN 0.594 nan 8.360 nan 0.000 0.458 76 K N 0.079 120.457 120.400 -0.038 0.000 2.167 76 K HA -0.038 4.278 4.320 -0.005 0.000 0.203 76 K C 2.204 178.810 176.600 0.009 0.000 1.052 76 K CA 0.818 57.091 56.287 -0.023 0.000 0.956 76 K CB -0.157 32.319 32.500 -0.041 0.000 0.735 76 K HN -0.059 nan 8.250 nan 0.000 0.451 77 R N 0.862 121.385 120.500 0.039 0.000 2.073 77 R HA 0.017 4.354 4.340 -0.005 0.000 0.229 77 R C 2.016 178.413 176.300 0.161 0.000 1.120 77 R CA 1.236 57.407 56.100 0.119 0.000 0.967 77 R CB -0.009 30.420 30.300 0.214 0.000 0.862 77 R HN 0.217 nan 8.270 nan 0.000 0.436 78 Q N -0.418 119.492 119.800 0.184 0.000 2.443 78 Q HA -0.182 4.155 4.340 -0.005 0.000 0.213 78 Q C 1.005 177.043 176.000 0.063 0.000 0.982 78 Q CA 0.988 56.884 55.803 0.154 0.000 0.894 78 Q CB 0.180 28.982 28.738 0.107 0.000 0.947 78 Q HN 0.221 nan 8.270 nan 0.000 0.480 79 Q N -0.520 119.301 119.800 0.035 0.000 2.280 79 Q HA 0.010 4.347 4.340 -0.005 0.000 0.202 79 Q C 0.206 176.209 176.000 0.004 0.000 0.903 79 Q CA 0.429 56.239 55.803 0.012 0.000 0.948 79 Q CB 0.674 29.413 28.738 0.001 0.000 1.058 79 Q HN 0.356 nan 8.270 nan 0.000 0.493 80 E N -1.090 119.115 120.200 0.007 0.000 2.505 80 E HA 0.240 4.586 4.350 -0.005 0.000 0.212 80 E C 0.116 176.694 176.600 -0.037 0.000 0.825 80 E CA 0.146 56.538 56.400 -0.014 0.000 1.333 80 E CB 1.072 30.762 29.700 -0.016 0.000 1.319 80 E HN 0.277 nan 8.360 nan 0.000 0.658 81 I N -2.600 117.943 120.570 -0.046 0.000 3.195 81 I HA 0.827 4.994 4.170 -0.005 0.000 0.313 81 I C -1.149 174.886 176.117 -0.137 0.000 1.237 81 I CA -1.656 59.567 61.300 -0.129 0.000 0.963 81 I CB 1.883 39.730 38.000 -0.255 0.000 1.278 81 I HN -0.149 nan 8.210 nan 0.000 0.460 82 A N 1.673 124.372 122.820 -0.202 0.000 2.299 82 A HA 0.920 5.237 4.320 -0.005 0.000 0.332 82 A C -1.443 175.951 177.584 -0.315 0.000 1.131 82 A CA -0.443 51.520 52.037 -0.124 0.000 0.844 82 A CB 0.984 19.942 19.000 -0.070 0.000 1.251 82 A HN 0.594 nan 8.150 nan 0.000 0.486 83 F N -0.511 119.408 119.950 -0.051 0.000 2.588 83 F HA 0.456 4.981 4.527 -0.004 0.000 0.310 83 F C 1.164 176.923 175.800 -0.068 0.000 1.082 83 F CA -0.015 57.945 58.000 -0.067 0.000 0.929 83 F CB 2.259 41.209 39.000 -0.082 0.000 1.254 83 F HN 0.818 nan 8.300 nan 0.000 0.455 84 T N -1.732 112.883 114.554 0.101 0.000 2.652 84 T HA 0.116 4.463 4.350 -0.005 0.000 0.345 84 T C 0.087 174.795 174.700 0.012 0.000 1.051 84 T CA -0.755 61.363 62.100 0.029 0.000 1.021 84 T CB 0.404 69.249 68.868 -0.039 0.000 1.141 84 T HN 0.369 nan 8.240 nan 0.000 0.518 85 D N 0.197 120.585 120.400 -0.020 0.000 2.384 85 D HA 0.157 4.793 4.640 -0.005 0.000 0.244 85 D C 0.280 176.512 176.300 -0.114 0.000 1.251 85 D CA -0.310 53.679 54.000 -0.018 0.000 0.961 85 D CB 0.334 41.174 40.800 0.066 0.000 1.116 85 D HN 0.611 nan 8.370 nan 0.000 0.484 86 K N 0.942 121.302 120.400 -0.066 0.000 2.402 86 K HA -0.015 4.302 4.320 -0.005 0.000 0.285 86 K C 0.627 177.150 176.600 -0.127 0.000 1.054 86 K CA -0.421 55.793 56.287 -0.122 0.000 1.001 86 K CB 0.315 32.751 32.500 -0.106 0.000 0.946 86 K HN 0.125 nan 8.250 nan 0.000 0.473 87 L N 5.345 126.369 121.223 -0.333 0.000 2.131 87 L HA 0.028 4.365 4.340 -0.005 0.000 0.206 87 L C 0.110 177.167 176.870 0.311 0.000 1.087 87 L CA 1.046 55.688 54.840 -0.330 0.000 0.767 87 L CB -0.765 41.051 42.059 -0.405 0.000 0.917 87 L HN 0.744 nan 8.230 nan 0.000 0.441 88 Y N -4.666 115.767 120.300 0.221 0.000 2.641 88 Y HA 0.697 5.244 4.550 -0.006 0.000 0.333 88 Y C -0.409 175.486 175.900 -0.008 0.000 1.174 88 Y CA -1.952 56.288 58.100 0.234 0.000 1.057 88 Y CB 0.180 38.873 38.460 0.389 0.000 1.322 88 Y HN -0.182 nan 8.280 nan 0.000 0.457 89 A N 1.486 124.389 122.820 0.137 0.000 2.407 89 A HA 0.750 5.067 4.320 -0.005 0.000 0.248 89 A C -0.057 177.607 177.584 0.132 0.000 1.082 89 A CA 0.161 52.216 52.037 0.030 0.000 0.785 89 A CB -0.229 18.754 19.000 -0.028 0.000 1.020 89 A HN 1.541 nan 8.150 nan 0.000 0.489 90 A N 1.709 124.540 122.820 0.018 0.000 2.355 90 A HA 0.705 5.021 4.320 -0.005 0.000 0.324 90 A C -0.831 176.713 177.584 -0.067 0.000 1.117 90 A CA -0.538 51.509 52.037 0.016 0.000 0.785 90 A CB 1.151 20.147 19.000 -0.008 0.000 1.254 90 A HN 0.782 nan 8.150 nan 0.000 0.453 91 D N 0.229 120.570 120.400 -0.099 0.000 2.738 91 D HA 0.579 5.216 4.640 -0.005 0.000 0.237 91 D C -0.742 175.393 176.300 -0.276 0.000 1.123 91 D CA 0.025 53.901 54.000 -0.206 0.000 0.856 91 D CB 2.371 43.053 40.800 -0.197 0.000 1.552 91 D HN 0.376 nan 8.370 nan 0.000 0.480 92 S N 1.670 117.084 115.700 -0.477 0.000 2.578 92 S HA 0.707 5.174 4.470 -0.005 0.000 0.283 92 S C 0.023 174.513 174.600 -0.183 0.000 1.195 92 S CA -0.737 57.208 58.200 -0.425 0.000 1.050 92 S CB 1.838 64.513 63.200 -0.874 0.000 1.012 92 S HN 0.265 nan 8.310 nan 0.000 0.511 93 R N 0.622 121.167 120.500 0.075 0.000 2.680 93 R HA 0.423 4.760 4.340 -0.005 0.000 0.269 93 R C -1.872 174.676 176.300 0.414 0.000 1.026 93 R CA -0.787 55.376 56.100 0.105 0.000 0.889 93 R CB 1.219 31.302 30.300 -0.362 0.000 1.241 93 R HN 0.384 nan 8.270 nan 0.000 0.463 94 L N 1.100 122.521 121.223 0.329 0.000 2.343 94 L HA 0.521 4.857 4.340 -0.005 0.000 0.275 94 L C -0.103 177.028 176.870 0.435 0.000 1.056 94 L CA -0.582 54.457 54.840 0.333 0.000 0.804 94 L CB 1.540 43.677 42.059 0.130 0.000 1.203 94 L HN 0.212 nan 8.230 nan 0.000 0.440 95 V N 2.870 123.010 119.914 0.377 0.000 2.513 95 V HA 0.669 4.786 4.120 -0.005 0.000 0.299 95 V C -0.348 175.898 176.094 0.253 0.000 1.035 95 V CA -0.574 61.906 62.300 0.299 0.000 0.889 95 V CB 2.194 34.177 31.823 0.267 0.000 0.988 95 V HN 0.483 nan 8.190 nan 0.000 0.440 96 V N 3.022 123.087 119.914 0.252 0.000 3.078 96 V HA 0.782 4.898 4.120 -0.005 0.000 0.311 96 V C 0.214 176.476 176.094 0.280 0.000 1.138 96 V CA -0.648 61.787 62.300 0.226 0.000 1.007 96 V CB 2.383 34.288 31.823 0.137 0.000 1.045 96 V HN 1.039 nan 8.190 nan 0.000 0.432 97 A N 2.614 125.555 122.820 0.201 0.000 2.445 97 A HA 0.294 4.611 4.320 -0.005 0.000 0.242 97 A C 1.047 178.551 177.584 -0.133 0.000 1.075 97 A CA 0.088 52.062 52.037 -0.107 0.000 0.777 97 A CB 0.045 18.983 19.000 -0.103 0.000 1.013 97 A HN 0.928 nan 8.150 nan 0.000 0.493 98 K N 0.774 121.036 120.400 -0.231 0.000 2.281 98 K HA -0.160 4.157 4.320 -0.005 0.000 0.203 98 K C 0.596 177.139 176.600 -0.096 0.000 1.046 98 K CA 1.679 57.887 56.287 -0.132 0.000 0.938 98 K CB -0.128 32.283 32.500 -0.148 0.000 0.737 98 K HN 0.866 nan 8.250 nan 0.000 0.458 99 N N -0.431 118.200 118.700 -0.114 0.000 2.327 99 N HA 0.005 4.742 4.740 -0.005 0.000 0.231 99 N C -0.817 174.669 175.510 -0.040 0.000 1.130 99 N CA -0.113 52.895 53.050 -0.070 0.000 0.845 99 N CB 0.810 39.251 38.487 -0.076 0.000 1.073 99 N HN -0.243 nan 8.380 nan 0.000 0.496 100 S N 0.754 116.439 115.700 -0.025 0.000 2.640 100 S HA 0.098 4.565 4.470 -0.005 0.000 0.320 100 S C 0.520 175.122 174.600 0.002 0.000 1.097 100 S CA -0.864 57.336 58.200 -0.001 0.000 1.092 100 S CB 0.937 64.153 63.200 0.026 0.000 0.988 100 S HN 0.383 nan 8.310 nan 0.000 0.470 101 D N 2.657 123.053 120.400 -0.006 0.000 2.280 101 D HA -0.187 4.450 4.640 -0.005 0.000 0.206 101 D C 0.536 176.829 176.300 -0.012 0.000 0.988 101 D CA 0.664 54.658 54.000 -0.009 0.000 0.886 101 D CB -0.403 40.388 40.800 -0.015 0.000 0.914 101 D HN 0.555 nan 8.370 nan 0.000 0.473 102 I N 1.145 121.707 120.570 -0.014 0.000 3.089 102 I HA -0.191 3.976 4.170 -0.005 0.000 0.321 102 I C 0.815 176.912 176.117 -0.033 0.000 1.222 102 I CA 0.678 61.958 61.300 -0.033 0.000 1.452 102 I CB -0.098 37.891 38.000 -0.019 0.000 1.321 102 I HN -0.038 nan 8.210 nan 0.000 0.539 103 Q N 9.610 129.363 119.800 -0.077 0.000 2.257 103 Q HA 0.361 4.697 4.340 -0.005 0.000 0.262 103 Q C -1.786 174.150 176.000 -0.108 0.000 0.997 103 Q CA -1.959 53.804 55.803 -0.065 0.000 0.873 103 Q CB 1.411 30.111 28.738 -0.062 0.000 1.312 103 Q HN 0.275 nan 8.270 nan 0.000 0.450 104 P HA -0.119 nan 4.420 nan 0.000 0.260 104 P C -0.800 176.545 177.300 0.076 0.000 1.264 104 P CA 0.811 63.974 63.100 0.105 0.000 0.748 104 P CB -0.368 31.441 31.700 0.181 0.000 1.025 105 T N -4.842 109.629 114.554 -0.139 0.000 2.912 105 T HA 0.295 4.642 4.350 -0.005 0.000 0.299 105 T C 1.046 175.587 174.700 -0.265 0.000 1.052 105 T CA -0.583 61.442 62.100 -0.124 0.000 0.996 105 T CB 1.994 70.832 68.868 -0.050 0.000 1.070 105 T HN -0.164 nan 8.240 nan 0.000 0.465 106 V N 0.527 120.295 119.914 -0.243 0.000 2.660 106 V HA -0.077 4.039 4.120 -0.005 0.000 0.257 106 V C 2.477 178.475 176.094 -0.161 0.000 1.088 106 V CA 1.970 64.129 62.300 -0.236 0.000 1.106 106 V CB -1.846 29.883 31.823 -0.156 0.000 0.686 106 V HN 1.094 nan 8.190 nan 0.000 0.481 107 A N 0.508 123.258 122.820 -0.118 0.000 1.827 107 A HA -0.211 4.106 4.320 -0.005 0.000 0.215 107 A C 2.505 180.033 177.584 -0.093 0.000 1.212 107 A CA 2.637 54.623 52.037 -0.085 0.000 0.624 107 A CB -1.368 17.598 19.000 -0.057 0.000 0.853 107 A HN 0.618 nan 8.150 nan 0.000 0.450 108 S N -1.311 114.330 115.700 -0.097 0.000 2.558 108 S HA 0.217 4.684 4.470 -0.005 0.000 0.217 108 S C 1.472 176.002 174.600 -0.117 0.000 0.975 108 S CA 0.158 58.305 58.200 -0.087 0.000 0.912 108 S CB -0.449 62.712 63.200 -0.066 0.000 0.776 108 S HN 0.404 nan 8.310 nan 0.000 0.526 109 L N 0.760 121.873 121.223 -0.183 0.000 2.558 109 L HA 0.221 4.558 4.340 -0.005 0.000 0.225 109 L C 0.742 177.504 176.870 -0.180 0.000 1.128 109 L CA 0.093 54.795 54.840 -0.229 0.000 0.868 109 L CB -0.096 41.709 42.059 -0.425 0.000 1.006 109 L HN 0.067 nan 8.230 nan 0.000 0.454 110 K N 0.972 121.287 120.400 -0.142 0.000 2.405 110 K HA 0.055 4.372 4.320 -0.005 0.000 0.273 110 K C 1.019 177.577 176.600 -0.070 0.000 1.116 110 K CA 1.052 57.278 56.287 -0.101 0.000 1.155 110 K CB -0.285 32.169 32.500 -0.077 0.000 0.858 110 K HN 0.264 nan 8.250 nan 0.000 0.477 111 G N 3.151 111.916 108.800 -0.057 0.000 2.143 111 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.248 111 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.248 111 G C -0.336 174.549 174.900 -0.026 0.000 0.991 111 G CA 0.328 45.408 45.100 -0.033 0.000 0.689 111 G HN 0.544 nan 8.290 nan 0.000 0.522 112 K N -0.030 120.345 120.400 -0.041 0.000 2.123 112 K HA 0.565 4.882 4.320 -0.005 0.000 0.248 112 K C 0.232 176.831 176.600 -0.001 0.000 0.969 112 K CA -0.911 55.362 56.287 -0.023 0.000 0.882 112 K CB 1.267 33.742 32.500 -0.042 0.000 1.080 112 K HN 0.198 nan 8.250 nan 0.000 0.441 113 R N 1.249 121.767 120.500 0.029 0.000 2.198 113 R HA 0.277 4.613 4.340 -0.005 0.000 0.339 113 R C -0.549 175.806 176.300 0.092 0.000 1.020 113 R CA -0.611 55.526 56.100 0.063 0.000 0.864 113 R CB 0.708 31.052 30.300 0.074 0.000 1.105 113 R HN 0.227 nan 8.270 nan 0.000 0.463 114 V N 2.667 122.653 119.914 0.121 0.000 2.383 114 V HA 0.324 4.441 4.120 -0.005 0.000 0.275 114 V C 0.811 177.056 176.094 0.250 0.000 1.036 114 V CA -0.607 61.800 62.300 0.179 0.000 0.889 114 V CB 1.575 33.530 31.823 0.221 0.000 0.985 114 V HN 0.905 nan 8.190 nan 0.000 0.459 115 G N 3.983 112.946 108.800 0.270 0.000 2.372 115 G HA2 0.595 4.552 3.960 -0.005 0.000 0.283 115 G HA3 0.595 4.552 3.960 -0.005 0.000 0.283 115 G C -0.529 174.569 174.900 0.330 0.000 1.177 115 G CA -0.269 45.048 45.100 0.362 0.000 0.842 115 G HN 0.933 nan 8.290 nan 0.000 0.503 116 V N 1.053 121.171 119.914 0.339 0.000 2.962 116 V HA 0.648 4.765 4.120 -0.005 0.000 0.313 116 V C -0.039 176.178 176.094 0.205 0.000 1.099 116 V CA -1.387 61.067 62.300 0.258 0.000 0.971 116 V CB 1.803 33.776 31.823 0.250 0.000 1.028 116 V HN 0.698 nan 8.190 nan 0.000 0.430 117 L N 2.572 123.856 121.223 0.102 0.000 2.349 117 L HA 0.396 4.733 4.340 -0.005 0.000 0.275 117 L C 0.658 177.556 176.870 0.046 0.000 1.115 117 L CA -0.249 54.633 54.840 0.069 0.000 0.820 117 L CB 1.322 43.372 42.059 -0.016 0.000 1.135 117 L HN 0.859 nan 8.230 nan 0.000 0.445 118 Q N 2.992 122.821 119.800 0.049 0.000 2.349 118 Q HA 0.127 4.464 4.340 -0.005 0.000 0.287 118 Q C 0.976 176.974 176.000 -0.005 0.000 1.044 118 Q CA 0.864 56.680 55.803 0.020 0.000 0.918 118 Q CB 0.511 29.257 28.738 0.014 0.000 1.242 118 Q HN 1.009 nan 8.270 nan 0.000 0.405 119 G N 1.398 110.193 108.800 -0.010 0.000 2.268 119 G HA2 -0.322 3.634 3.960 -0.005 0.000 0.240 119 G HA3 -0.322 3.634 3.960 -0.005 0.000 0.240 119 G C 0.424 175.304 174.900 -0.033 0.000 1.010 119 G CA 0.303 45.389 45.100 -0.022 0.000 0.618 119 G HN 0.798 nan 8.290 nan 0.000 0.516 120 T N -1.982 112.549 114.554 -0.038 0.000 2.828 120 T HA 0.513 4.860 4.350 -0.005 0.000 0.290 120 T C 1.482 176.146 174.700 -0.060 0.000 1.019 120 T CA 1.206 63.273 62.100 -0.056 0.000 1.031 120 T CB 1.511 70.337 68.868 -0.071 0.000 1.001 120 T HN 0.681 nan 8.240 nan 0.000 0.531 121 T N 0.537 115.046 114.554 -0.075 0.000 2.759 121 T HA -0.162 4.185 4.350 -0.005 0.000 0.269 121 T C 1.957 176.570 174.700 -0.145 0.000 1.042 121 T CA 1.908 63.935 62.100 -0.122 0.000 1.140 121 T CB -0.550 68.272 68.868 -0.076 0.000 0.864 121 T HN 0.772 nan 8.240 nan 0.000 0.455 122 Q N 0.694 120.441 119.800 -0.088 0.000 2.378 122 Q HA 0.003 4.340 4.340 -0.005 0.000 0.205 122 Q C 1.980 178.015 176.000 0.057 0.000 0.954 122 Q CA 1.174 56.904 55.803 -0.123 0.000 0.901 122 Q CB -0.476 27.780 28.738 -0.804 0.000 0.981 122 Q HN 0.764 nan 8.270 nan 0.000 0.483 123 E N 1.755 121.979 120.200 0.039 0.000 2.077 123 E HA -0.179 4.168 4.350 -0.005 0.000 0.193 123 E C 1.834 178.467 176.600 0.056 0.000 0.989 123 E CA 2.005 58.455 56.400 0.083 0.000 0.800 123 E CB 0.075 29.803 29.700 0.047 0.000 0.746 123 E HN 0.517 nan 8.360 nan 0.000 0.452 124 T N -1.559 112.992 114.554 -0.005 0.000 2.896 124 T HA -0.128 4.219 4.350 -0.005 0.000 0.263 124 T C 1.760 176.426 174.700 -0.057 0.000 1.050 124 T CA 0.771 62.847 62.100 -0.041 0.000 1.140 124 T CB -0.588 68.232 68.868 -0.080 0.000 0.877 124 T HN 0.284 nan 8.240 nan 0.000 0.457 125 F N 2.537 122.341 119.950 -0.242 0.000 2.126 125 F HA 0.108 4.631 4.527 -0.006 0.000 0.299 125 F C 2.446 178.161 175.800 -0.141 0.000 1.096 125 F CA 1.459 59.296 58.000 -0.270 0.000 1.255 125 F CB -0.775 38.002 39.000 -0.371 0.000 0.997 125 F HN 0.269 nan 8.300 nan 0.000 0.479 126 G N -0.127 108.744 108.800 0.118 0.000 2.440 126 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.218 126 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.218 126 G C 1.366 176.329 174.900 0.106 0.000 1.154 126 G CA 1.293 46.504 45.100 0.186 0.000 0.767 126 G HN 0.475 nan 8.290 nan 0.000 0.552 127 N N 0.147 118.875 118.700 0.047 0.000 2.080 127 N HA -0.037 4.699 4.740 -0.005 0.000 0.189 127 N C 2.182 177.675 175.510 -0.028 0.000 1.036 127 N CA 1.202 54.265 53.050 0.021 0.000 0.846 127 N CB -0.062 38.432 38.487 0.012 0.000 1.015 127 N HN 0.277 nan 8.380 nan 0.000 0.423 128 E N 0.268 120.411 120.200 -0.095 0.000 2.017 128 E HA -0.197 4.150 4.350 -0.005 0.000 0.193 128 E C 1.619 178.142 176.600 -0.129 0.000 0.997 128 E CA 1.181 57.510 56.400 -0.119 0.000 0.804 128 E CB -0.316 29.289 29.700 -0.159 0.000 0.757 128 E HN 0.588 nan 8.360 nan 0.000 0.448 129 H N -2.306 116.466 119.070 -0.497 0.000 2.525 129 H HA -0.042 4.511 4.556 -0.005 0.000 0.275 129 H C 1.145 176.444 175.328 -0.048 0.000 0.984 129 H CA 0.272 56.061 56.048 -0.433 0.000 1.264 129 H CB 0.436 29.641 29.762 -0.929 0.000 1.432 129 H HN 0.179 nan 8.280 nan 0.000 0.549 130 W N -0.847 120.359 121.300 -0.157 0.000 2.968 130 W HA 0.362 5.019 4.660 -0.005 0.000 0.253 130 W C 2.297 178.788 176.519 -0.046 0.000 1.150 130 W CA 0.532 57.823 57.345 -0.090 0.000 1.463 130 W CB -0.572 28.880 29.460 -0.013 0.000 0.906 130 W HN 0.091 nan 8.180 nan 0.000 0.650 131 A N 1.921 124.846 122.820 0.175 0.000 1.898 131 A HA -0.089 4.228 4.320 -0.005 0.000 0.216 131 A C 0.151 177.767 177.584 0.053 0.000 1.181 131 A CA 1.753 53.851 52.037 0.101 0.000 0.620 131 A CB -1.997 17.052 19.000 0.081 0.000 0.819 131 A HN 0.069 nan 8.150 nan 0.000 0.442 132 P HA -0.167 nan 4.420 nan 0.000 0.217 132 P C 0.516 177.821 177.300 0.010 0.000 1.148 132 P CA 1.318 64.431 63.100 0.022 0.000 0.828 132 P CB -0.096 31.616 31.700 0.020 0.000 0.783 133 K N -0.797 119.607 120.400 0.008 0.000 2.476 133 K HA 0.290 4.607 4.320 -0.005 0.000 0.196 133 K C 1.174 177.755 176.600 -0.032 0.000 1.025 133 K CA 0.615 56.889 56.287 -0.021 0.000 1.138 133 K CB -0.706 31.768 32.500 -0.045 0.000 0.860 133 K HN 0.182 nan 8.250 nan 0.000 0.515 134 G N 1.767 110.558 108.800 -0.015 0.000 2.137 134 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.237 134 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.237 134 G C 0.060 174.940 174.900 -0.033 0.000 1.002 134 G CA 0.273 45.361 45.100 -0.020 0.000 0.702 134 G HN 0.446 nan 8.290 nan 0.000 0.515 135 I N -1.656 118.893 120.570 -0.035 0.000 2.336 135 I HA 0.831 4.998 4.170 -0.005 0.000 0.292 135 I C -0.038 176.089 176.117 0.018 0.000 0.991 135 I CA -1.231 60.038 61.300 -0.052 0.000 1.227 135 I CB 1.538 39.436 38.000 -0.170 0.000 1.366 135 I HN -0.043 nan 8.210 nan 0.000 0.466 136 E N 7.024 127.238 120.200 0.023 0.000 2.259 136 E HA 0.306 4.653 4.350 -0.005 0.000 0.281 136 E C -0.786 175.868 176.600 0.091 0.000 1.037 136 E CA -0.561 55.869 56.400 0.051 0.000 0.854 136 E CB 0.764 30.485 29.700 0.035 0.000 1.051 136 E HN 0.560 nan 8.360 nan 0.000 0.409 137 I N 5.994 126.630 120.570 0.109 0.000 2.301 137 I HA 0.132 4.298 4.170 -0.005 0.000 0.292 137 I C -0.463 175.708 176.117 0.090 0.000 1.046 137 I CA -0.608 60.779 61.300 0.144 0.000 1.282 137 I CB 0.501 38.601 38.000 0.166 0.000 1.409 137 I HN 0.236 nan 8.210 nan 0.000 0.484 138 V N 6.189 126.159 119.914 0.094 0.000 2.328 138 V HA 0.310 4.427 4.120 -0.005 0.000 0.278 138 V C 0.522 176.595 176.094 -0.035 0.000 1.021 138 V CA -0.552 61.739 62.300 -0.015 0.000 0.838 138 V CB 1.272 33.078 31.823 -0.029 0.000 0.999 138 V HN 0.739 nan 8.190 nan 0.000 0.447 139 S N 4.780 120.413 115.700 -0.111 0.000 2.545 139 S HA 0.702 5.169 4.470 -0.005 0.000 0.275 139 S C -0.791 173.692 174.600 -0.196 0.000 1.299 139 S CA -0.294 57.875 58.200 -0.052 0.000 1.048 139 S CB 0.569 63.751 63.200 -0.030 0.000 0.938 139 S HN 0.570 nan 8.310 nan 0.000 0.496 140 Y N 0.471 120.776 120.300 0.008 0.000 2.602 140 Y HA 0.446 4.993 4.550 -0.006 0.000 0.342 140 Y C 0.372 176.266 175.900 -0.012 0.000 1.029 140 Y CA -1.086 57.012 58.100 -0.004 0.000 1.080 140 Y CB 1.475 39.925 38.460 -0.016 0.000 1.284 140 Y HN 0.498 nan 8.280 nan 0.000 0.485 141 Q N 0.323 120.230 119.800 0.178 0.000 2.266 141 Q HA 0.571 4.908 4.340 -0.005 0.000 0.261 141 Q C -0.615 175.438 176.000 0.087 0.000 0.985 141 Q CA -0.673 55.187 55.803 0.096 0.000 0.873 141 Q CB 2.053 30.827 28.738 0.061 0.000 1.306 141 Q HN 0.955 nan 8.270 nan 0.000 0.447 142 G N 1.975 110.800 108.800 0.043 0.000 3.129 142 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.385 142 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.385 142 G C 0.206 175.088 174.900 -0.029 0.000 1.046 142 G CA -0.002 45.112 45.100 0.023 0.000 0.933 142 G HN 0.672 nan 8.290 nan 0.000 0.424 143 Q N 1.680 121.462 119.800 -0.030 0.000 2.152 143 Q HA -0.149 4.187 4.340 -0.005 0.000 0.206 143 Q C 2.314 178.181 176.000 -0.222 0.000 0.985 143 Q CA 3.054 58.784 55.803 -0.121 0.000 0.863 143 Q CB -0.120 28.652 28.738 0.057 0.000 0.904 143 Q HN 0.876 nan 8.270 nan 0.000 0.422 144 D N -0.811 119.557 120.400 -0.053 0.000 2.263 144 D HA -0.173 4.464 4.640 -0.005 0.000 0.208 144 D C 0.947 177.198 176.300 -0.082 0.000 0.971 144 D CA 1.132 55.131 54.000 -0.001 0.000 0.867 144 D CB -0.672 40.170 40.800 0.070 0.000 0.929 144 D HN 0.317 nan 8.370 nan 0.000 0.492 145 N N 0.203 118.821 118.700 -0.137 0.000 2.409 145 N HA 0.021 4.758 4.740 -0.005 0.000 0.179 145 N C 1.903 177.122 175.510 -0.485 0.000 1.032 145 N CA 0.302 53.242 53.050 -0.183 0.000 0.898 145 N CB 0.258 38.706 38.487 -0.065 0.000 0.971 145 N HN 0.375 nan 8.380 nan 0.000 0.441 146 I N 0.188 120.348 120.570 -0.683 0.000 2.141 146 I HA -0.255 3.911 4.170 -0.005 0.000 0.236 146 I C 1.761 177.573 176.117 -0.508 0.000 1.071 146 I CA 1.046 61.836 61.300 -0.850 0.000 1.345 146 I CB -0.575 37.001 38.000 -0.707 0.000 1.066 146 I HN -0.035 nan 8.210 nan 0.000 0.406 147 Y N 0.862 120.898 120.300 -0.439 0.000 2.181 147 Y HA -0.285 4.262 4.550 -0.006 0.000 0.284 147 Y C 3.086 178.764 175.900 -0.370 0.000 1.179 147 Y CA 1.518 59.247 58.100 -0.619 0.000 1.179 147 Y CB -1.232 36.781 38.460 -0.744 0.000 0.973 147 Y HN 0.156 nan 8.280 nan 0.000 0.519 148 S N -0.399 115.256 115.700 -0.074 0.000 2.368 148 S HA -0.172 4.295 4.470 -0.005 0.000 0.224 148 S C 1.760 176.345 174.600 -0.025 0.000 1.029 148 S CA 1.549 59.736 58.200 -0.021 0.000 0.988 148 S CB -0.324 62.871 63.200 -0.008 0.000 0.838 148 S HN 0.418 nan 8.310 nan 0.000 0.462 149 D N 0.806 121.162 120.400 -0.073 0.000 2.144 149 D HA -0.039 4.598 4.640 -0.005 0.000 0.200 149 D C 1.840 178.146 176.300 0.010 0.000 0.978 149 D CA 0.670 54.665 54.000 -0.008 0.000 0.833 149 D CB -0.388 40.419 40.800 0.012 0.000 0.961 149 D HN 0.337 nan 8.370 nan 0.000 0.470 150 L N 0.637 121.832 121.223 -0.048 0.000 1.970 150 L HA -0.180 4.157 4.340 -0.005 0.000 0.212 150 L C 2.392 179.304 176.870 0.070 0.000 1.071 150 L CA 2.415 57.253 54.840 -0.002 0.000 0.751 150 L CB -1.268 40.725 42.059 -0.111 0.000 0.889 150 L HN 0.180 nan 8.230 nan 0.000 0.432 151 T N -2.775 111.785 114.554 0.010 0.000 2.881 151 T HA -0.075 4.272 4.350 -0.005 0.000 0.270 151 T C 1.683 176.485 174.700 0.171 0.000 1.068 151 T CA 0.841 63.036 62.100 0.159 0.000 1.131 151 T CB -0.822 68.110 68.868 0.106 0.000 0.871 151 T HN 0.388 nan 8.240 nan 0.000 0.479 152 A N 0.665 123.549 122.820 0.106 0.000 2.235 152 A HA 0.557 4.874 4.320 -0.005 0.000 0.208 152 A C 2.172 179.814 177.584 0.096 0.000 1.172 152 A CA 0.734 52.828 52.037 0.094 0.000 0.786 152 A CB -1.246 17.797 19.000 0.072 0.000 0.804 152 A HN 1.358 nan 8.150 nan 0.000 0.479 153 G N -0.880 107.989 108.800 0.115 0.000 2.179 153 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.260 153 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.260 153 G C 1.106 176.060 174.900 0.089 0.000 0.977 153 G CA 0.856 46.019 45.100 0.103 0.000 0.641 153 G HN 0.486 nan 8.290 nan 0.000 0.533 154 R N 0.404 120.958 120.500 0.090 0.000 2.152 154 R HA 0.237 4.574 4.340 -0.005 0.000 0.232 154 R C 1.659 178.023 176.300 0.106 0.000 1.117 154 R CA 1.777 57.933 56.100 0.094 0.000 0.981 154 R CB -0.212 30.153 30.300 0.107 0.000 0.870 154 R HN 0.811 nan 8.270 nan 0.000 0.451 155 I N -4.169 116.469 120.570 0.113 0.000 3.002 155 I HA 0.368 4.535 4.170 -0.005 0.000 0.310 155 I C -0.251 175.929 176.117 0.105 0.000 1.087 155 I CA -0.903 60.469 61.300 0.119 0.000 1.017 155 I CB 2.424 40.517 38.000 0.155 0.000 1.226 155 I HN -0.208 nan 8.210 nan 0.000 0.443 156 D N 1.525 121.983 120.400 0.096 0.000 2.431 156 D HA 0.279 4.916 4.640 -0.005 0.000 0.227 156 D C 0.476 176.837 176.300 0.103 0.000 1.030 156 D CA 0.560 54.614 54.000 0.090 0.000 0.897 156 D CB 1.321 42.154 40.800 0.054 0.000 1.058 156 D HN 0.648 nan 8.370 nan 0.000 0.500 157 A N 0.540 123.421 122.820 0.101 0.000 2.435 157 A HA 0.713 5.030 4.320 -0.005 0.000 0.304 157 A C -1.260 176.412 177.584 0.146 0.000 1.064 157 A CA -0.561 51.549 52.037 0.122 0.000 0.727 157 A CB 2.041 21.091 19.000 0.084 0.000 1.284 157 A HN 0.048 nan 8.150 nan 0.000 0.415 158 A N 1.168 124.085 122.820 0.161 0.000 2.287 158 A HA 0.679 4.995 4.320 -0.005 0.000 0.317 158 A C -1.314 176.453 177.584 0.306 0.000 1.220 158 A CA -0.314 51.811 52.037 0.147 0.000 0.835 158 A CB 0.305 19.324 19.000 0.031 0.000 1.180 158 A HN 1.076 nan 8.150 nan 0.000 0.500 159 F N 4.448 124.487 119.950 0.148 0.000 2.402 159 F HA 0.578 5.102 4.527 -0.005 0.000 0.355 159 F C 0.143 176.033 175.800 0.150 0.000 1.123 159 F CA -0.858 57.258 58.000 0.194 0.000 1.021 159 F CB 1.317 40.472 39.000 0.258 0.000 1.160 159 F HN 0.815 nan 8.300 nan 0.000 0.451 160 Q N 3.485 123.442 119.800 0.262 0.000 2.765 160 Q HA 0.272 4.608 4.340 -0.005 0.000 0.343 160 Q C -1.867 174.192 176.000 0.097 0.000 0.744 160 Q CA -0.737 55.124 55.803 0.097 0.000 0.882 160 Q CB 0.928 29.797 28.738 0.219 0.000 1.276 160 Q HN 0.391 nan 8.270 nan 0.000 0.508 161 D N 1.356 121.872 120.400 0.194 0.000 2.345 161 D HA 0.070 4.707 4.640 -0.005 0.000 0.247 161 D C 0.906 177.293 176.300 0.146 0.000 1.108 161 D CA 0.089 54.166 54.000 0.128 0.000 0.894 161 D CB 1.510 42.439 40.800 0.215 0.000 1.203 161 D HN 0.646 nan 8.370 nan 0.000 0.430 162 E N 1.405 121.612 120.200 0.012 0.000 2.055 162 E HA -0.232 4.115 4.350 -0.005 0.000 0.209 162 E C 1.609 178.311 176.600 0.171 0.000 1.036 162 E CA 1.629 58.001 56.400 -0.046 0.000 0.849 162 E CB 0.102 29.648 29.700 -0.258 0.000 0.767 162 E HN 0.261 nan 8.360 nan 0.000 0.461 163 V N 0.894 120.894 119.914 0.143 0.000 2.490 163 V HA -0.241 3.876 4.120 -0.005 0.000 0.250 163 V C 2.370 178.593 176.094 0.215 0.000 1.061 163 V CA 1.720 64.140 62.300 0.200 0.000 1.064 163 V CB -0.707 31.244 31.823 0.213 0.000 0.670 163 V HN 0.502 nan 8.190 nan 0.000 0.461 164 A N -0.190 122.757 122.820 0.211 0.000 1.969 164 A HA 0.005 4.322 4.320 -0.005 0.000 0.218 164 A C 2.386 180.031 177.584 0.102 0.000 1.169 164 A CA 1.764 53.799 52.037 -0.004 0.000 0.635 164 A CB -0.512 18.223 19.000 -0.443 0.000 0.810 164 A HN 0.539 nan 8.150 nan 0.000 0.445 165 A N -0.868 122.115 122.820 0.271 0.000 1.872 165 A HA -0.030 4.287 4.320 -0.005 0.000 0.214 165 A C 2.460 180.170 177.584 0.209 0.000 1.187 165 A CA 1.937 54.183 52.037 0.349 0.000 0.614 165 A CB -1.004 18.337 19.000 0.567 0.000 0.826 165 A HN 0.519 nan 8.150 nan 0.000 0.442 166 S N -0.626 115.260 115.700 0.309 0.000 2.354 166 S HA -0.227 4.239 4.470 -0.005 0.000 0.219 166 S C 2.047 176.698 174.600 0.086 0.000 1.035 166 S CA 2.055 60.367 58.200 0.186 0.000 1.037 166 S CB -0.328 63.037 63.200 0.275 0.000 0.956 166 S HN 0.567 nan 8.310 nan 0.000 0.428 167 E N -0.158 120.110 120.200 0.113 0.000 2.107 167 E HA 0.105 4.452 4.350 -0.005 0.000 0.191 167 E C 1.894 178.486 176.600 -0.013 0.000 0.982 167 E CA 1.021 57.460 56.400 0.064 0.000 0.809 167 E CB -0.555 29.202 29.700 0.095 0.000 0.756 167 E HN 0.566 nan 8.360 nan 0.000 0.459 168 G N -1.830 106.960 108.800 -0.018 0.000 2.985 168 G HA2 -0.032 3.925 3.960 -0.005 0.000 0.209 168 G HA3 -0.032 3.925 3.960 -0.005 0.000 0.209 168 G C 0.787 175.644 174.900 -0.072 0.000 1.165 168 G CA 0.268 45.348 45.100 -0.033 0.000 0.776 168 G HN 0.257 nan 8.290 nan 0.000 0.541 169 F N -0.709 119.043 119.950 -0.331 0.000 1.832 169 F HA 0.312 4.836 4.527 -0.005 0.000 0.236 169 F C 1.920 177.534 175.800 -0.310 0.000 1.180 169 F CA -0.161 57.539 58.000 -0.501 0.000 1.297 169 F CB -0.346 38.021 39.000 -1.055 0.000 1.748 169 F HN -0.083 nan 8.300 nan 0.000 0.453 170 L N 1.125 122.140 121.223 -0.347 0.000 2.079 170 L HA -0.197 4.139 4.340 -0.005 0.000 0.210 170 L C 1.566 178.277 176.870 -0.265 0.000 1.081 170 L CA 1.725 56.344 54.840 -0.368 0.000 0.752 170 L CB -0.715 41.170 42.059 -0.289 0.000 0.896 170 L HN 0.195 nan 8.230 nan 0.000 0.433 171 K N -0.732 119.564 120.400 -0.173 0.000 2.444 171 K HA 0.033 4.350 4.320 -0.005 0.000 0.193 171 K C 0.157 176.676 176.600 -0.136 0.000 1.024 171 K CA -0.003 56.212 56.287 -0.121 0.000 1.077 171 K CB 0.216 32.682 32.500 -0.055 0.000 0.833 171 K HN 0.193 nan 8.250 nan 0.000 0.517 172 Q N 0.139 119.823 119.800 -0.192 0.000 2.243 172 Q HA 0.138 4.475 4.340 -0.005 0.000 0.252 172 Q C -1.962 173.918 176.000 -0.199 0.000 0.909 172 Q CA -2.521 53.178 55.803 -0.174 0.000 0.922 172 Q CB 0.823 29.457 28.738 -0.173 0.000 1.215 172 Q HN -0.154 nan 8.270 nan 0.000 0.427 173 P HA -0.221 nan 4.420 nan 0.000 0.218 173 P C 1.249 178.464 177.300 -0.143 0.000 1.147 173 P CA 1.440 64.466 63.100 -0.123 0.000 0.827 173 P CB 0.099 31.752 31.700 -0.078 0.000 0.778 174 V N -3.696 116.114 119.914 -0.172 0.000 2.720 174 V HA -0.029 4.088 4.120 -0.005 0.000 0.256 174 V C 1.897 177.740 176.094 -0.418 0.000 1.082 174 V CA 2.120 64.309 62.300 -0.186 0.000 1.101 174 V CB -1.808 29.953 31.823 -0.103 0.000 0.693 174 V HN 0.150 nan 8.190 nan 0.000 0.479 175 G N -0.498 107.852 108.800 -0.751 0.000 3.502 175 G HA2 0.098 4.055 3.960 -0.005 0.000 0.267 175 G HA3 0.098 4.055 3.960 -0.005 0.000 0.267 175 G C 1.216 175.917 174.900 -0.332 0.000 1.090 175 G CA 0.262 44.729 45.100 -1.054 0.000 0.795 175 G HN 0.489 nan 8.290 nan 0.000 0.535 176 K N 0.886 121.165 120.400 -0.201 0.000 2.103 176 K HA -0.123 4.193 4.320 -0.005 0.000 0.207 176 K C 0.825 177.355 176.600 -0.117 0.000 1.048 176 K CA 1.476 57.681 56.287 -0.137 0.000 0.930 176 K CB 0.049 32.486 32.500 -0.106 0.000 0.716 176 K HN 0.098 nan 8.250 nan 0.000 0.444 177 D N -0.456 119.876 120.400 -0.114 0.000 2.319 177 D HA 0.026 4.663 4.640 -0.005 0.000 0.230 177 D C -0.367 175.628 176.300 -0.508 0.000 1.094 177 D CA 0.468 54.298 54.000 -0.284 0.000 0.856 177 D CB -0.021 40.556 40.800 -0.372 0.000 0.915 177 D HN 0.181 nan 8.370 nan 0.000 0.517 178 Y N 0.392 120.614 120.300 -0.131 0.000 2.686 178 Y HA 0.439 4.986 4.550 -0.005 0.000 0.330 178 Y C 0.625 176.451 175.900 -0.123 0.000 1.082 178 Y CA -1.139 56.917 58.100 -0.072 0.000 1.158 178 Y CB 1.593 40.068 38.460 0.024 0.000 1.333 178 Y HN -0.308 nan 8.280 nan 0.000 0.519 179 K N -0.597 119.825 120.400 0.037 0.000 2.607 179 K HA 0.486 4.803 4.320 -0.005 0.000 0.287 179 K C -2.149 174.400 176.600 -0.085 0.000 0.996 179 K CA -0.827 55.411 56.287 -0.081 0.000 0.876 179 K CB 0.968 33.450 32.500 -0.030 0.000 1.496 179 K HN 0.309 nan 8.250 nan 0.000 0.415 180 F N 0.639 120.645 119.950 0.093 0.000 2.399 180 F HA 0.490 5.013 4.527 -0.006 0.000 0.342 180 F C 0.948 176.792 175.800 0.073 0.000 1.106 180 F CA 0.467 58.525 58.000 0.096 0.000 1.196 180 F CB 1.893 40.934 39.000 0.068 0.000 1.163 180 F HN 0.708 nan 8.300 nan 0.000 0.547 181 G N 1.653 110.623 108.800 0.283 0.000 2.866 181 G HA2 0.550 4.507 3.960 -0.005 0.000 0.291 181 G HA3 0.550 4.507 3.960 -0.005 0.000 0.291 181 G C -0.211 174.768 174.900 0.132 0.000 1.476 181 G CA -0.055 45.140 45.100 0.158 0.000 1.048 181 G HN 1.074 nan 8.290 nan 0.000 0.542 182 G N 3.205 112.074 108.800 0.115 0.000 2.566 182 G HA2 0.062 4.019 3.960 -0.005 0.000 0.599 182 G HA3 0.062 4.019 3.960 -0.005 0.000 0.599 182 G C -2.240 172.701 174.900 0.069 0.000 1.292 182 G CA -0.351 44.799 45.100 0.083 0.000 0.922 182 G HN 0.733 nan 8.290 nan 0.000 0.514 183 P HA 0.481 nan 4.420 nan 0.000 0.288 183 P C 0.223 177.495 177.300 -0.046 0.000 1.291 183 P CA 0.588 63.681 63.100 -0.012 0.000 0.766 183 P CB 0.144 31.843 31.700 -0.002 0.000 1.242 184 A N 0.105 122.859 122.820 -0.109 0.000 2.354 184 A HA 0.250 4.566 4.320 -0.005 0.000 0.281 184 A C 0.160 177.657 177.584 -0.146 0.000 1.174 184 A CA -0.482 51.454 52.037 -0.169 0.000 0.828 184 A CB -0.388 18.478 19.000 -0.223 0.000 1.099 184 A HN 0.361 nan 8.150 nan 0.000 0.516 185 V N 3.663 123.483 119.914 -0.157 0.000 2.479 185 V HA 0.158 4.275 4.120 -0.005 0.000 0.281 185 V C 0.291 176.258 176.094 -0.213 0.000 1.031 185 V CA -0.113 62.117 62.300 -0.117 0.000 1.038 185 V CB 0.366 32.139 31.823 -0.085 0.000 0.981 185 V HN 0.778 nan 8.190 nan 0.000 0.478 186 K N 5.136 125.515 120.400 -0.035 0.000 2.278 186 K HA 0.314 4.631 4.320 -0.005 0.000 0.289 186 K C -0.531 176.133 176.600 0.106 0.000 1.080 186 K CA 0.279 56.570 56.287 0.007 0.000 0.934 186 K CB 0.012 32.527 32.500 0.025 0.000 1.093 186 K HN 0.679 nan 8.250 nan 0.000 0.459 187 D N 2.179 122.697 120.400 0.196 0.000 2.517 187 D HA 0.022 4.658 4.640 -0.005 0.000 0.263 187 D C 0.581 176.980 176.300 0.164 0.000 1.233 187 D CA -0.140 53.976 54.000 0.192 0.000 0.849 187 D CB 0.426 41.339 40.800 0.188 0.000 1.261 187 D HN 0.491 nan 8.370 nan 0.000 0.516 188 E N 1.833 122.081 120.200 0.080 0.000 2.086 188 E HA -0.248 4.099 4.350 -0.005 0.000 0.200 188 E C 1.253 177.849 176.600 -0.007 0.000 1.012 188 E CA 1.227 57.647 56.400 0.033 0.000 0.812 188 E CB 0.309 30.009 29.700 0.000 0.000 0.743 188 E HN 0.511 nan 8.360 nan 0.000 0.453 189 K N 0.006 120.388 120.400 -0.029 0.000 2.555 189 K HA -0.041 4.276 4.320 -0.005 0.000 0.193 189 K C 1.914 178.451 176.600 -0.105 0.000 1.032 189 K CA 0.390 56.640 56.287 -0.061 0.000 1.004 189 K CB 0.249 32.717 32.500 -0.054 0.000 0.804 189 K HN 0.122 nan 8.250 nan 0.000 0.496 190 L N -0.290 120.837 121.223 -0.160 0.000 2.445 190 L HA 0.261 4.598 4.340 -0.005 0.000 0.207 190 L C 1.272 177.909 176.870 -0.389 0.000 1.053 190 L CA 0.928 55.585 54.840 -0.305 0.000 0.841 190 L CB -0.388 41.409 42.059 -0.438 0.000 1.074 190 L HN 0.039 nan 8.230 nan 0.000 0.479 191 F N 1.067 120.944 119.950 -0.121 0.000 2.270 191 F HA 0.409 4.932 4.527 -0.006 0.000 0.295 191 F C 1.663 177.365 175.800 -0.164 0.000 1.087 191 F CA 0.749 58.651 58.000 -0.163 0.000 1.365 191 F CB -0.756 38.124 39.000 -0.200 0.000 1.056 191 F HN 0.243 nan 8.300 nan 0.000 0.506 192 G N -0.075 108.732 108.800 0.012 0.000 2.787 192 G HA2 -0.112 3.844 3.960 -0.005 0.000 0.685 192 G HA3 -0.112 3.844 3.960 -0.005 0.000 0.685 192 G C 0.150 175.010 174.900 -0.066 0.000 1.437 192 G CA -0.391 44.665 45.100 -0.073 0.000 0.872 192 G HN 0.629 nan 8.290 nan 0.000 0.566 193 V N -0.872 118.979 119.914 -0.106 0.000 3.542 193 V HA 0.709 4.826 4.120 -0.005 0.000 0.296 193 V C 1.263 177.274 176.094 -0.138 0.000 1.364 193 V CA 1.173 63.409 62.300 -0.107 0.000 1.118 193 V CB -0.178 31.585 31.823 -0.100 0.000 0.972 193 V HN 2.386 nan 8.190 nan 0.000 0.430 194 G N -0.048 108.647 108.800 -0.176 0.000 2.523 194 G HA2 0.522 4.479 3.960 -0.005 0.000 0.291 194 G HA3 0.522 4.479 3.960 -0.005 0.000 0.291 194 G C -0.740 173.978 174.900 -0.303 0.000 1.450 194 G CA 0.115 45.082 45.100 -0.222 0.000 0.790 194 G HN 0.452 nan 8.290 nan 0.000 0.496 195 T N -2.083 112.219 114.554 -0.420 0.000 2.944 195 T HA 0.887 5.234 4.350 -0.005 0.000 0.284 195 T C 0.474 174.929 174.700 -0.407 0.000 1.010 195 T CA 0.189 62.019 62.100 -0.450 0.000 1.025 195 T CB 1.968 70.488 68.868 -0.580 0.000 1.079 195 T HN 1.886 nan 8.240 nan 0.000 0.516 196 G N 0.242 108.913 108.800 -0.215 0.000 2.687 196 G HA2 0.552 4.509 3.960 -0.005 0.000 0.291 196 G HA3 0.552 4.509 3.960 -0.005 0.000 0.291 196 G C -1.447 173.511 174.900 0.097 0.000 1.420 196 G CA -1.140 43.918 45.100 -0.069 0.000 0.796 196 G HN 0.938 nan 8.290 nan 0.000 0.485 197 M N 1.412 121.039 119.600 0.045 0.000 2.146 197 M HA 0.495 4.972 4.480 -0.005 0.000 0.357 197 M C 0.735 176.998 176.300 -0.062 0.000 1.261 197 M CA -0.312 54.992 55.300 0.008 0.000 1.106 197 M CB 0.560 33.144 32.600 -0.026 0.000 1.612 197 M HN 0.604 nan 8.290 nan 0.000 0.470 198 G N 5.862 114.539 108.800 -0.204 0.000 2.403 198 G HA2 0.570 4.527 3.960 -0.005 0.000 0.259 198 G HA3 0.570 4.527 3.960 -0.005 0.000 0.259 198 G C -1.169 173.539 174.900 -0.320 0.000 1.244 198 G CA -0.505 44.278 45.100 -0.527 0.000 0.849 198 G HN 0.738 nan 8.290 nan 0.000 0.532 199 L N 1.339 122.363 121.223 -0.331 0.000 2.466 199 L HA 0.442 4.779 4.340 -0.005 0.000 0.258 199 L C 0.284 177.051 176.870 -0.170 0.000 0.973 199 L CA -1.140 53.588 54.840 -0.187 0.000 0.826 199 L CB 2.496 44.477 42.059 -0.131 0.000 1.372 199 L HN 0.530 nan 8.230 nan 0.000 0.409 200 R N 0.780 121.208 120.500 -0.119 0.000 2.638 200 R HA -0.049 4.288 4.340 -0.005 0.000 0.268 200 R C 0.796 177.048 176.300 -0.080 0.000 1.006 200 R CA -0.137 55.906 56.100 -0.095 0.000 1.088 200 R CB 0.513 30.772 30.300 -0.068 0.000 0.950 200 R HN 0.406 nan 8.270 nan 0.000 0.419 201 K N 2.234 122.593 120.400 -0.068 0.000 2.103 201 K HA -0.204 4.113 4.320 -0.005 0.000 0.207 201 K C 0.843 177.422 176.600 -0.035 0.000 1.048 201 K CA 1.854 58.113 56.287 -0.046 0.000 0.930 201 K CB 0.199 32.679 32.500 -0.034 0.000 0.716 201 K HN 0.522 nan 8.250 nan 0.000 0.444 202 E N 0.400 120.578 120.200 -0.035 0.000 2.482 202 E HA -0.047 4.300 4.350 -0.005 0.000 0.196 202 E C -0.327 176.257 176.600 -0.027 0.000 1.047 202 E CA 0.578 56.962 56.400 -0.027 0.000 0.869 202 E CB 0.128 29.813 29.700 -0.026 0.000 0.836 202 E HN 0.223 nan 8.360 nan 0.000 0.520 203 D N 0.672 121.052 120.400 -0.033 0.000 2.639 203 D HA 0.097 4.733 4.640 -0.005 0.000 0.233 203 D C -0.149 176.136 176.300 -0.024 0.000 1.161 203 D CA -0.067 53.915 54.000 -0.030 0.000 1.003 203 D CB 0.074 40.851 40.800 -0.038 0.000 1.034 203 D HN 0.120 nan 8.370 nan 0.000 0.514 204 N N 0.576 119.266 118.700 -0.017 0.000 2.381 204 N HA -0.141 4.595 4.740 -0.005 0.000 0.182 204 N C 1.182 176.688 175.510 -0.006 0.000 1.025 204 N CA 0.838 53.881 53.050 -0.011 0.000 0.888 204 N CB 0.299 38.781 38.487 -0.007 0.000 0.965 204 N HN 0.261 nan 8.380 nan 0.000 0.438 205 E N 0.314 120.510 120.200 -0.008 0.000 2.166 205 E HA 0.026 4.373 4.350 -0.005 0.000 0.192 205 E C 1.633 178.231 176.600 -0.004 0.000 0.967 205 E CA 0.106 56.504 56.400 -0.004 0.000 0.840 205 E CB -0.643 29.054 29.700 -0.005 0.000 0.795 205 E HN 0.194 nan 8.360 nan 0.000 0.470 206 L N 1.121 122.338 121.223 -0.011 0.000 2.093 206 L HA 0.014 4.351 4.340 -0.005 0.000 0.208 206 L C 2.375 179.240 176.870 -0.008 0.000 1.085 206 L CA 1.704 56.537 54.840 -0.012 0.000 0.755 206 L CB -0.180 41.865 42.059 -0.023 0.000 0.904 206 L HN 0.041 nan 8.230 nan 0.000 0.435 207 R N -0.242 120.252 120.500 -0.011 0.000 2.066 207 R HA -0.174 4.163 4.340 -0.005 0.000 0.232 207 R C 2.115 178.422 176.300 0.011 0.000 1.131 207 R CA 1.932 58.029 56.100 -0.004 0.000 0.955 207 R CB -0.251 30.044 30.300 -0.008 0.000 0.851 207 R HN 0.535 nan 8.270 nan 0.000 0.432 208 E N 0.022 120.229 120.200 0.012 0.000 2.085 208 E HA -0.195 4.151 4.350 -0.005 0.000 0.194 208 E C 1.944 178.560 176.600 0.027 0.000 0.994 208 E CA 1.397 57.809 56.400 0.020 0.000 0.801 208 E CB -0.151 29.558 29.700 0.015 0.000 0.743 208 E HN 0.457 nan 8.360 nan 0.000 0.453 209 A N 1.083 123.915 122.820 0.021 0.000 1.930 209 A HA -0.114 4.202 4.320 -0.005 0.000 0.217 209 A C 2.195 179.804 177.584 0.042 0.000 1.175 209 A CA 0.847 52.900 52.037 0.027 0.000 0.627 209 A CB -0.546 18.465 19.000 0.017 0.000 0.815 209 A HN 0.114 nan 8.150 nan 0.000 0.443 210 L N -0.200 121.047 121.223 0.040 0.000 2.012 210 L HA -0.239 4.097 4.340 -0.005 0.000 0.210 210 L C 2.319 179.250 176.870 0.102 0.000 1.073 210 L CA 1.399 56.276 54.840 0.062 0.000 0.748 210 L CB -0.721 41.358 42.059 0.032 0.000 0.891 210 L HN 0.359 nan 8.230 nan 0.000 0.431 211 N N 0.131 118.883 118.700 0.086 0.000 2.137 211 N HA -0.224 4.513 4.740 -0.005 0.000 0.190 211 N C 1.750 177.343 175.510 0.138 0.000 1.017 211 N CA 1.306 54.430 53.050 0.122 0.000 0.859 211 N CB -0.174 38.361 38.487 0.081 0.000 1.002 211 N HN 0.318 nan 8.380 nan 0.000 0.428 212 K N 0.502 120.955 120.400 0.087 0.000 2.001 212 K HA 0.034 4.350 4.320 -0.005 0.000 0.208 212 K C 2.005 178.641 176.600 0.060 0.000 1.048 212 K CA 1.091 57.414 56.287 0.060 0.000 0.932 212 K CB -0.123 32.400 32.500 0.039 0.000 0.715 212 K HN 0.097 nan 8.250 nan 0.000 0.437 213 A N 0.970 123.836 122.820 0.077 0.000 1.873 213 A HA -0.234 4.083 4.320 -0.005 0.000 0.218 213 A C 2.050 179.698 177.584 0.106 0.000 1.193 213 A CA 1.785 53.870 52.037 0.081 0.000 0.629 213 A CB -1.013 18.042 19.000 0.091 0.000 0.826 213 A HN 0.496 nan 8.150 nan 0.000 0.447 214 F N 0.981 120.948 119.950 0.028 0.000 2.095 214 F HA -0.101 4.423 4.527 -0.006 0.000 0.298 214 F C 2.582 178.379 175.800 -0.004 0.000 1.104 214 F CA 1.221 59.241 58.000 0.034 0.000 1.232 214 F CB -0.702 38.320 39.000 0.037 0.000 0.987 214 F HN 0.266 nan 8.300 nan 0.000 0.475 215 A N -0.037 122.755 122.820 -0.047 0.000 1.927 215 A HA -0.286 4.031 4.320 -0.005 0.000 0.220 215 A C 2.157 179.621 177.584 -0.199 0.000 1.185 215 A CA 2.245 54.188 52.037 -0.157 0.000 0.639 215 A CB -1.000 17.986 19.000 -0.023 0.000 0.820 215 A HN 0.604 nan 8.150 nan 0.000 0.451 216 E N -1.065 119.065 120.200 -0.115 0.000 2.072 216 E HA -0.104 4.243 4.350 -0.005 0.000 0.190 216 E C 2.076 178.612 176.600 -0.107 0.000 0.982 216 E CA 1.214 57.562 56.400 -0.087 0.000 0.803 216 E CB -0.213 29.467 29.700 -0.032 0.000 0.755 216 E HN 0.675 nan 8.360 nan 0.000 0.453 217 M N 0.085 119.611 119.600 -0.123 0.000 2.279 217 M HA -0.150 4.327 4.480 -0.005 0.000 0.264 217 M C 2.136 178.332 176.300 -0.174 0.000 1.062 217 M CA 1.288 56.530 55.300 -0.097 0.000 1.099 217 M CB -0.001 32.576 32.600 -0.039 0.000 1.394 217 M HN -0.026 nan 8.290 nan 0.000 0.426 218 R N -0.439 119.820 120.500 -0.402 0.000 2.119 218 R HA 0.054 4.390 4.340 -0.005 0.000 0.222 218 R C 2.250 178.413 176.300 -0.227 0.000 1.088 218 R CA 1.197 57.046 56.100 -0.418 0.000 0.984 218 R CB -0.208 29.658 30.300 -0.723 0.000 0.884 218 R HN 0.340 nan 8.270 nan 0.000 0.447 219 A N 1.939 124.649 122.820 -0.183 0.000 1.970 219 A HA -0.126 4.191 4.320 -0.005 0.000 0.216 219 A C 1.259 178.806 177.584 -0.062 0.000 1.170 219 A CA 1.443 53.416 52.037 -0.107 0.000 0.645 219 A CB -0.134 18.811 19.000 -0.092 0.000 0.816 219 A HN 0.366 nan 8.150 nan 0.000 0.447 220 D N -2.014 118.357 120.400 -0.049 0.000 2.328 220 D HA 0.297 4.934 4.640 -0.005 0.000 0.226 220 D C 1.096 177.392 176.300 -0.005 0.000 1.066 220 D CA 0.722 54.709 54.000 -0.022 0.000 0.861 220 D CB -0.549 40.242 40.800 -0.014 0.000 0.912 220 D HN 0.682 nan 8.370 nan 0.000 0.521 221 G N -0.510 108.289 108.800 -0.001 0.000 2.159 221 G HA2 -0.349 3.608 3.960 -0.005 0.000 0.256 221 G HA3 -0.349 3.608 3.960 -0.005 0.000 0.256 221 G C 1.113 176.046 174.900 0.054 0.000 0.977 221 G CA 0.672 45.789 45.100 0.029 0.000 0.652 221 G HN 0.377 nan 8.290 nan 0.000 0.531 222 T N -0.879 113.709 114.554 0.057 0.000 2.942 222 T HA 0.007 4.353 4.350 -0.005 0.000 0.265 222 T C 1.783 176.560 174.700 0.129 0.000 1.062 222 T CA 1.557 63.701 62.100 0.073 0.000 1.139 222 T CB -0.124 68.780 68.868 0.060 0.000 0.883 222 T HN 0.496 nan 8.240 nan 0.000 0.468 223 Y N 1.978 122.288 120.300 0.016 0.000 2.145 223 Y HA -0.114 4.432 4.550 -0.006 0.000 0.286 223 Y C 2.619 178.612 175.900 0.156 0.000 1.145 223 Y CA 1.685 59.844 58.100 0.098 0.000 1.148 223 Y CB -0.065 38.388 38.460 -0.011 0.000 0.981 223 Y HN 0.168 nan 8.280 nan 0.000 0.507 224 E N 0.343 120.708 120.200 0.275 0.000 2.160 224 E HA -0.276 4.071 4.350 -0.005 0.000 0.195 224 E C 2.204 178.852 176.600 0.080 0.000 0.991 224 E CA 1.416 57.919 56.400 0.172 0.000 0.810 224 E CB -0.144 29.634 29.700 0.130 0.000 0.742 224 E HN 0.417 nan 8.360 nan 0.000 0.466 225 K N 0.657 121.097 120.400 0.066 0.000 2.137 225 K HA -0.083 4.233 4.320 -0.005 0.000 0.202 225 K C 2.255 178.875 176.600 0.033 0.000 1.052 225 K CA 0.484 56.791 56.287 0.033 0.000 0.961 225 K CB -0.116 32.402 32.500 0.031 0.000 0.741 225 K HN 0.203 nan 8.250 nan 0.000 0.452 226 L N 1.051 122.318 121.223 0.074 0.000 2.056 226 L HA -0.116 4.221 4.340 -0.005 0.000 0.207 226 L C 2.766 179.789 176.870 0.254 0.000 1.078 226 L CA 1.247 56.181 54.840 0.157 0.000 0.749 226 L CB -0.552 41.603 42.059 0.161 0.000 0.901 226 L HN 0.229 nan 8.230 nan 0.000 0.433 227 A N 0.045 122.951 122.820 0.143 0.000 1.908 227 A HA -0.281 4.035 4.320 -0.005 0.000 0.218 227 A C 2.264 179.785 177.584 -0.103 0.000 1.181 227 A CA 2.036 54.024 52.037 -0.082 0.000 0.627 227 A CB -0.459 18.470 19.000 -0.118 0.000 0.818 227 A HN 0.206 nan 8.150 nan 0.000 0.445 228 K N 0.679 121.038 120.400 -0.069 0.000 2.281 228 K HA -0.152 4.165 4.320 -0.005 0.000 0.203 228 K C 1.790 178.269 176.600 -0.203 0.000 1.046 228 K CA 1.719 57.941 56.287 -0.107 0.000 0.938 228 K CB -0.165 32.300 32.500 -0.059 0.000 0.737 228 K HN 0.722 nan 8.250 nan 0.000 0.458 229 K N -1.395 118.828 120.400 -0.296 0.000 2.486 229 K HA -0.093 4.224 4.320 -0.005 0.000 0.194 229 K C 0.717 176.846 176.600 -0.785 0.000 1.033 229 K CA 1.061 57.043 56.287 -0.507 0.000 1.004 229 K CB 0.064 32.202 32.500 -0.603 0.000 0.798 229 K HN 0.214 nan 8.250 nan 0.000 0.495 230 Y N -0.332 119.623 120.300 -0.575 0.000 2.589 230 Y HA 0.304 4.851 4.550 -0.006 0.000 0.271 230 Y C 0.286 175.584 175.900 -1.004 0.000 1.107 230 Y CA -0.843 56.678 58.100 -0.965 0.000 1.273 230 Y CB 0.678 38.117 38.460 -1.702 0.000 1.266 230 Y HN -0.151 nan 8.280 nan 0.000 0.504 231 F N 1.129 120.905 119.950 -0.291 0.000 2.563 231 F HA 0.344 4.867 4.527 -0.006 0.000 0.316 231 F C -0.112 175.458 175.800 -0.384 0.000 1.076 231 F CA -2.241 55.416 58.000 -0.571 0.000 0.921 231 F CB 1.273 39.624 39.000 -1.081 0.000 1.209 231 F HN -0.041 nan 8.300 nan 0.000 0.462 232 D N 0.722 121.105 120.400 -0.029 0.000 2.696 232 D HA 0.180 4.816 4.640 -0.005 0.000 0.269 232 D C -0.691 175.740 176.300 0.219 0.000 1.319 232 D CA 0.018 54.072 54.000 0.089 0.000 0.826 232 D CB -0.423 40.448 40.800 0.119 0.000 1.086 232 D HN 0.276 nan 8.370 nan 0.000 0.481 233 F N -1.919 118.088 119.950 0.094 0.000 2.643 233 F HA 0.480 5.004 4.527 -0.005 0.000 0.314 233 F C -0.485 175.356 175.800 0.069 0.000 1.096 233 F CA -1.501 56.536 58.000 0.063 0.000 0.953 233 F CB 0.889 39.910 39.000 0.035 0.000 1.345 233 F HN -0.322 nan 8.300 nan 0.000 0.468 234 D N 1.862 122.412 120.400 0.251 0.000 2.416 234 D HA 0.158 4.795 4.640 -0.005 0.000 0.240 234 D C 1.365 177.772 176.300 0.180 0.000 1.250 234 D CA -0.054 54.053 54.000 0.178 0.000 0.967 234 D CB 1.136 42.052 40.800 0.193 0.000 1.059 234 D HN 0.528 nan 8.370 nan 0.000 0.512 235 V N 3.514 123.413 119.914 -0.024 0.000 2.380 235 V HA -0.294 3.823 4.120 -0.005 0.000 0.251 235 V C 2.153 178.402 176.094 0.258 0.000 1.063 235 V CA 1.455 63.708 62.300 -0.078 0.000 1.055 235 V CB -1.518 30.128 31.823 -0.295 0.000 0.657 235 V HN 0.576 nan 8.190 nan 0.000 0.455 236 Y N 2.021 122.491 120.300 0.285 0.000 2.314 236 Y HA 0.281 4.827 4.550 -0.006 0.000 0.293 236 Y C 1.929 177.931 175.900 0.170 0.000 1.129 236 Y CA 1.394 59.666 58.100 0.287 0.000 1.201 236 Y CB -0.212 38.371 38.460 0.205 0.000 0.999 236 Y HN 0.462 nan 8.280 nan 0.000 0.541 237 G N -0.210 108.650 108.800 0.101 0.000 2.557 237 G HA2 -0.102 3.855 3.960 -0.005 0.000 0.292 237 G HA3 -0.102 3.855 3.960 -0.005 0.000 0.292 237 G C 0.313 175.195 174.900 -0.029 0.000 1.162 237 G CA -0.037 45.045 45.100 -0.030 0.000 0.964 237 G HN 1.130 nan 8.290 nan 0.000 0.541 238 G N 0.000 108.673 108.800 -0.212 0.000 5.446 238 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 238 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 238 G CA 0.000 45.102 45.100 0.003 0.000 0.502 238 G HN 0.000 nan 8.290 nan 0.000 0.925