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 2h89_1_B DATA FIRST_RESID 7 DATA SEQUENCE ATSRIKKFSI YRWDPDKPGD KPRMQTYEVD LNKCGPMVLD ALIKIKNELD DATA SEQUENCE STLTFRRSCR EGICGSCAMN IAGGNTLACT KKIDPDLSKT TKIYPLPHMY DATA SEQUENCE VVKDLVPDLS NFYAQYKSIE PYLKKKDESK QGKEQYLQSI EDRQKLDGLY DATA SEQUENCE ECILCACCST SCPSYWWNGD KYLGPAVLMQ AYRWMIDSRD DYTEERLAQL DATA SEQUENCE QDPFSLYRCH TIMNCTRTCP KGLNPGKAIA EIKKMMATYK E 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 nan 177.584 nan 0.000 1.274 7 A CA 0.000 52.042 52.037 0.008 0.000 0.836 7 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 8 T N 0.999 115.560 114.554 0.011 0.000 0.000 8 T HA 0.236 4.586 4.350 -0.000 0.000 0.000 8 T C 0.125 174.833 174.700 0.013 0.000 0.000 8 T CA 0.176 62.282 62.100 0.010 0.000 0.000 8 T CB -1.219 67.654 68.868 0.009 0.000 0.000 8 T HN 1.778 nan 8.240 nan 0.000 0.000 9 S N 1.542 117.251 115.700 0.015 0.000 2.586 9 S HA 0.362 4.831 4.470 -0.000 0.000 0.256 9 S C 0.234 174.844 174.600 0.018 0.000 1.392 9 S CA -0.217 57.994 58.200 0.019 0.000 0.983 9 S CB 0.723 63.936 63.200 0.022 0.000 0.897 9 S HN 0.538 nan 8.310 nan 0.000 0.566 10 R N 0.181 120.695 120.500 0.023 0.000 2.984 10 R HA 0.331 4.671 4.340 -0.000 0.000 0.252 10 R C -1.152 175.165 176.300 0.027 0.000 1.842 10 R CA -0.354 55.758 56.100 0.020 0.000 1.389 10 R CB 0.573 30.885 30.300 0.019 0.000 1.454 10 R HN 0.506 nan 8.270 nan 0.000 0.578 11 I N 2.209 122.793 120.570 0.024 0.000 2.588 11 I HA 0.117 4.287 4.170 -0.000 0.000 0.283 11 I C 0.385 176.509 176.117 0.012 0.000 1.119 11 I CA 0.013 61.332 61.300 0.032 0.000 1.419 11 I CB 0.694 38.711 38.000 0.029 0.000 1.394 11 I HN 0.295 nan 8.210 nan 0.000 0.562 12 K N 6.192 126.607 120.400 0.025 0.000 2.427 12 K HA 0.421 4.741 4.320 -0.000 0.000 0.252 12 K C -1.036 175.508 176.600 -0.093 0.000 0.931 12 K CA -0.625 55.615 56.287 -0.078 0.000 0.793 12 K CB 1.521 33.956 32.500 -0.109 0.000 1.211 12 K HN 0.400 nan 8.250 nan 0.000 0.426 13 K N 3.411 123.690 120.400 -0.202 0.000 2.183 13 K HA 0.409 4.729 4.320 -0.000 0.000 0.274 13 K C -1.011 175.415 176.600 -0.291 0.000 1.009 13 K CA -0.546 55.673 56.287 -0.113 0.000 0.888 13 K CB 0.759 33.221 32.500 -0.063 0.000 1.078 13 K HN 0.411 nan 8.250 nan 0.000 0.459 14 F N 0.485 120.489 119.950 0.090 0.000 2.493 14 F HA 0.199 4.726 4.527 -0.000 0.000 0.329 14 F C 0.429 176.294 175.800 0.109 0.000 1.126 14 F CA -0.701 57.357 58.000 0.098 0.000 0.937 14 F CB 2.184 41.249 39.000 0.109 0.000 1.146 14 F HN 0.287 nan 8.300 nan 0.000 0.442 15 S N 4.773 120.604 115.700 0.218 0.000 2.429 15 S HA 0.761 5.231 4.470 -0.000 0.000 0.302 15 S C -0.705 173.971 174.600 0.127 0.000 1.115 15 S CA -0.334 57.942 58.200 0.128 0.000 1.095 15 S CB 0.015 63.257 63.200 0.070 0.000 0.987 15 S HN 0.497 nan 8.310 nan 0.000 0.474 16 I N 4.510 125.157 120.570 0.128 0.000 2.569 16 I HA 0.342 4.512 4.170 -0.000 0.000 0.296 16 I C -0.635 175.502 176.117 0.035 0.000 1.028 16 I CA -1.068 60.290 61.300 0.097 0.000 1.082 16 I CB 1.633 39.751 38.000 0.196 0.000 1.264 16 I HN 0.642 nan 8.210 nan 0.000 0.429 17 Y N 6.389 126.572 120.300 -0.196 0.000 2.511 17 Y HA 0.262 4.812 4.550 -0.000 0.000 0.332 17 Y C -0.141 175.759 175.900 -0.000 0.000 1.177 17 Y CA 0.263 58.253 58.100 -0.183 0.000 1.422 17 Y CB 0.304 38.602 38.460 -0.270 0.000 1.271 17 Y HN 0.429 nan 8.280 nan 0.000 0.550 18 R N 4.463 124.765 120.500 -0.329 0.000 2.837 18 R HA 0.438 4.778 4.340 -0.000 0.000 0.271 18 R C -2.078 174.151 176.300 -0.117 0.000 0.993 18 R CA -1.123 54.910 56.100 -0.113 0.000 0.931 18 R CB 1.782 32.053 30.300 -0.048 0.000 1.206 18 R HN 0.922 nan 8.270 nan 0.000 0.474 19 W N 1.057 122.286 121.300 -0.119 0.000 3.979 19 W HA 0.186 4.846 4.660 -0.000 0.000 0.265 19 W C -1.908 174.613 176.519 0.004 0.000 1.273 19 W CA -0.391 56.911 57.345 -0.071 0.000 1.231 19 W CB 1.014 30.459 29.460 -0.024 0.000 1.236 19 W HN 0.447 nan 8.180 nan 0.000 0.564 20 D N 6.821 126.651 120.400 -0.950 0.000 2.593 20 D HA 0.409 5.049 4.640 -0.000 0.000 0.251 20 D C -1.505 174.052 176.300 -1.239 0.000 1.140 20 D CA -1.945 51.591 54.000 -0.773 0.000 0.855 20 D CB 3.237 43.785 40.800 -0.419 0.000 1.267 20 D HN 0.162 nan 8.370 nan 0.000 0.532 21 P HA 0.004 nan 4.420 nan 0.000 0.225 21 P C 0.315 177.403 177.300 -0.352 0.000 1.156 21 P CA 0.540 63.212 63.100 -0.714 0.000 0.787 21 P CB 0.737 32.301 31.700 -0.227 0.000 0.802 22 D N -0.229 119.997 120.400 -0.289 0.000 2.340 22 D HA 0.027 4.667 4.640 -0.000 0.000 0.220 22 D C 0.593 176.792 176.300 -0.169 0.000 1.039 22 D CA 0.504 54.400 54.000 -0.173 0.000 0.866 22 D CB 0.157 40.883 40.800 -0.125 0.000 0.913 22 D HN 0.240 nan 8.370 nan 0.000 0.523 23 K N 2.576 122.830 120.400 -0.244 0.000 2.268 23 K HA 0.179 4.499 4.320 -0.000 0.000 0.276 23 K C -2.471 174.041 176.600 -0.145 0.000 1.080 23 K CA -1.943 54.233 56.287 -0.184 0.000 0.910 23 K CB 1.376 33.745 32.500 -0.218 0.000 1.163 23 K HN -0.131 nan 8.250 nan 0.000 0.465 24 P HA -0.067 nan 4.420 nan 0.000 0.260 24 P C 0.319 177.614 177.300 -0.009 0.000 1.185 24 P CA 0.755 63.835 63.100 -0.034 0.000 0.763 24 P CB 0.517 32.203 31.700 -0.023 0.000 0.776 25 G N 2.379 111.199 108.800 0.033 0.000 2.249 25 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.273 25 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.273 25 G C 0.025 174.975 174.900 0.083 0.000 1.036 25 G CA 0.267 45.409 45.100 0.070 0.000 0.824 25 G HN 0.698 nan 8.290 nan 0.000 0.504 26 D N -0.088 120.355 120.400 0.071 0.000 2.341 26 D HA 0.543 5.183 4.640 -0.000 0.000 0.245 26 D C 0.420 176.908 176.300 0.312 0.000 1.106 26 D CA 0.024 54.060 54.000 0.060 0.000 0.905 26 D CB 0.522 41.210 40.800 -0.186 0.000 1.202 26 D HN 0.004 nan 8.370 nan 0.000 0.426 27 K N 3.031 123.579 120.400 0.246 0.000 2.316 27 K HA 0.444 4.764 4.320 -0.000 0.000 0.251 27 K C -2.436 174.302 176.600 0.230 0.000 0.934 27 K CA -2.108 54.335 56.287 0.260 0.000 0.802 27 K CB 1.372 33.939 32.500 0.112 0.000 1.171 27 K HN 0.319 nan 8.250 nan 0.000 0.426 28 P HA -0.029 nan 4.420 nan 0.000 0.264 28 P C -0.487 176.716 177.300 -0.161 0.000 1.179 28 P CA 0.495 63.515 63.100 -0.133 0.000 0.763 28 P CB 0.429 32.007 31.700 -0.202 0.000 0.806 29 R N 1.168 121.493 120.500 -0.293 0.000 2.690 29 R HA 0.641 4.981 4.340 -0.000 0.000 0.269 29 R C -1.323 174.850 176.300 -0.211 0.000 1.037 29 R CA -1.012 54.984 56.100 -0.174 0.000 0.877 29 R CB 0.763 31.007 30.300 -0.093 0.000 1.255 29 R HN 0.118 nan 8.270 nan 0.000 0.467 30 M N 1.559 121.084 119.600 -0.125 0.000 2.363 30 M HA 0.383 4.863 4.480 -0.000 0.000 0.343 30 M C -0.533 175.712 176.300 -0.091 0.000 1.165 30 M CA -0.387 54.850 55.300 -0.104 0.000 1.046 30 M CB 1.396 33.956 32.600 -0.067 0.000 1.648 30 M HN 0.702 nan 8.290 nan 0.000 0.452 31 Q N 0.701 120.447 119.800 -0.090 0.000 2.356 31 Q HA 0.547 4.887 4.340 -0.000 0.000 0.270 31 Q C -1.264 174.576 176.000 -0.267 0.000 1.058 31 Q CA -0.379 55.304 55.803 -0.200 0.000 0.802 31 Q CB 2.091 30.685 28.738 -0.239 0.000 1.303 31 Q HN 0.727 nan 8.270 nan 0.000 0.444 32 T N 2.903 117.258 114.554 -0.331 0.000 2.867 32 T HA 0.529 4.879 4.350 -0.000 0.000 0.282 32 T C -1.308 173.148 174.700 -0.407 0.000 1.000 32 T CA -0.183 61.786 62.100 -0.218 0.000 1.042 32 T CB 0.396 69.208 68.868 -0.093 0.000 0.973 32 T HN 0.361 nan 8.240 nan 0.000 0.465 33 Y N 0.425 120.790 120.300 0.108 0.000 2.477 33 Y HA 0.452 5.002 4.550 -0.000 0.000 0.347 33 Y C 0.293 176.287 175.900 0.157 0.000 0.981 33 Y CA -1.180 56.988 58.100 0.114 0.000 1.033 33 Y CB 1.767 40.291 38.460 0.106 0.000 1.245 33 Y HN 0.558 nan 8.280 nan 0.000 0.455 34 E N 2.081 122.440 120.200 0.266 0.000 2.158 34 E HA 0.634 4.984 4.350 -0.000 0.000 0.271 34 E C -1.404 175.315 176.600 0.199 0.000 0.911 34 E CA -0.775 55.741 56.400 0.194 0.000 0.767 34 E CB 2.290 32.054 29.700 0.107 0.000 1.120 34 E HN 0.265 nan 8.360 nan 0.000 0.405 35 V N 2.465 122.513 119.914 0.223 0.000 2.588 35 V HA 0.135 4.255 4.120 -0.000 0.000 0.304 35 V C -0.667 175.510 176.094 0.139 0.000 1.042 35 V CA -0.944 61.466 62.300 0.184 0.000 0.877 35 V CB 2.107 34.068 31.823 0.229 0.000 0.996 35 V HN 0.658 nan 8.190 nan 0.000 0.425 36 D N 3.430 123.885 120.400 0.091 0.000 2.336 36 D HA 0.251 4.891 4.640 -0.000 0.000 0.249 36 D C 1.022 177.363 176.300 0.068 0.000 1.213 36 D CA -0.029 54.011 54.000 0.067 0.000 0.870 36 D CB 1.095 41.924 40.800 0.047 0.000 1.076 36 D HN 0.453 nan 8.370 nan 0.000 0.483 37 L N 3.354 124.618 121.223 0.070 0.000 2.450 37 L HA -0.088 4.252 4.340 -0.000 0.000 0.224 37 L C 1.754 178.650 176.870 0.043 0.000 1.149 37 L CA 0.364 55.244 54.840 0.066 0.000 0.816 37 L CB -0.339 41.758 42.059 0.062 0.000 0.932 37 L HN 0.478 nan 8.230 nan 0.000 0.449 38 N N 0.737 119.459 118.700 0.036 0.000 2.354 38 N HA -0.062 4.678 4.740 -0.000 0.000 0.179 38 N C 0.525 176.049 175.510 0.023 0.000 1.021 38 N CA 0.969 54.034 53.050 0.026 0.000 0.887 38 N CB 0.220 38.720 38.487 0.022 0.000 0.974 38 N HN 0.385 nan 8.380 nan 0.000 0.437 39 K N 0.204 120.620 120.400 0.026 0.000 3.082 39 K HA 0.295 4.615 4.320 -0.000 0.000 0.203 39 K C -0.985 175.627 176.600 0.020 0.000 1.177 39 K CA -0.204 56.095 56.287 0.021 0.000 1.041 39 K CB 0.988 33.501 32.500 0.020 0.000 1.312 39 K HN -0.022 nan 8.250 nan 0.000 0.526 40 C N -0.871 118.440 119.300 0.020 0.000 3.303 40 C HA 0.556 5.016 4.460 -0.000 0.000 0.340 40 C C 0.183 175.181 174.990 0.013 0.000 1.274 40 C CA -0.561 58.465 59.018 0.014 0.000 1.234 40 C CB 0.757 28.510 27.740 0.021 0.000 1.532 40 C HN 0.772 nan 8.230 nan 0.000 0.483 41 G N 2.717 111.518 108.800 0.002 0.000 2.606 41 G HA2 0.463 4.423 3.960 -0.000 0.000 0.252 41 G HA3 0.463 4.423 3.960 -0.000 0.000 0.252 41 G C -1.245 173.662 174.900 0.010 0.000 1.206 41 G CA -0.210 44.892 45.100 0.003 0.000 0.861 41 G HN 0.737 nan 8.290 nan 0.000 0.561 42 P HA 0.041 nan 4.420 nan 0.000 0.241 42 P C 0.153 177.465 177.300 0.020 0.000 1.191 42 P CA 0.678 63.791 63.100 0.021 0.000 0.771 42 P CB 0.335 32.045 31.700 0.016 0.000 0.929 43 M N -0.490 119.111 119.600 0.002 0.000 2.363 43 M HA 0.132 4.612 4.480 -0.000 0.000 0.343 43 M C 1.602 177.879 176.300 -0.038 0.000 1.165 43 M CA -0.938 54.357 55.300 -0.009 0.000 1.046 43 M CB 1.617 34.206 32.600 -0.019 0.000 1.648 43 M HN -0.346 nan 8.290 nan 0.000 0.452 44 V N 2.315 122.206 119.914 -0.038 0.000 2.380 44 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 44 V C 2.088 178.057 176.094 -0.207 0.000 1.063 44 V CA 1.562 63.797 62.300 -0.108 0.000 1.055 44 V CB -0.932 30.859 31.823 -0.053 0.000 0.657 44 V HN 0.797 nan 8.190 nan 0.000 0.455 45 L N 0.465 121.595 121.223 -0.155 0.000 2.017 45 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 45 L C 2.201 178.979 176.870 -0.152 0.000 1.073 45 L CA 2.066 56.798 54.840 -0.180 0.000 0.745 45 L CB -0.953 41.049 42.059 -0.095 0.000 0.894 45 L HN 0.308 nan 8.230 nan 0.000 0.432 46 D N -0.142 120.198 120.400 -0.099 0.000 2.133 46 D HA -0.224 4.416 4.640 -0.000 0.000 0.195 46 D C 2.108 178.339 176.300 -0.116 0.000 0.997 46 D CA 1.661 55.617 54.000 -0.073 0.000 0.840 46 D CB -0.087 40.688 40.800 -0.042 0.000 0.947 46 D HN 0.532 nan 8.370 nan 0.000 0.452 47 A N 0.943 123.652 122.820 -0.185 0.000 1.877 47 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 47 A C 2.461 179.832 177.584 -0.355 0.000 1.186 47 A CA 0.819 52.681 52.037 -0.291 0.000 0.620 47 A CB -0.796 17.901 19.000 -0.504 0.000 0.822 47 A HN 0.188 nan 8.150 nan 0.000 0.443 48 L N -0.646 120.333 121.223 -0.406 0.000 2.083 48 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 48 L C 2.373 179.153 176.870 -0.150 0.000 1.083 48 L CA 1.198 55.775 54.840 -0.437 0.000 0.752 48 L CB -0.459 41.135 42.059 -0.775 0.000 0.899 48 L HN 0.394 nan 8.230 nan 0.000 0.433 49 I N -0.442 120.102 120.570 -0.043 0.000 2.500 49 I HA -0.242 3.928 4.170 -0.000 0.000 0.252 49 I C 2.611 178.733 176.117 0.009 0.000 1.142 49 I CA 0.895 62.254 61.300 0.098 0.000 1.451 49 I CB -0.181 37.869 38.000 0.083 0.000 1.093 49 I HN 0.217 nan 8.210 nan 0.000 0.430 50 K N 1.804 122.173 120.400 -0.052 0.000 2.057 50 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 50 K C 2.134 178.694 176.600 -0.066 0.000 1.050 50 K CA 1.406 57.663 56.287 -0.051 0.000 0.935 50 K CB -0.030 32.435 32.500 -0.058 0.000 0.715 50 K HN 0.196 nan 8.250 nan 0.000 0.439 51 I N 1.278 121.769 120.570 -0.131 0.000 2.163 51 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 51 I C 2.659 178.693 176.117 -0.138 0.000 1.085 51 I CA 1.315 62.496 61.300 -0.199 0.000 1.347 51 I CB -0.260 37.473 38.000 -0.445 0.000 1.044 51 I HN 0.253 nan 8.210 nan 0.000 0.408 52 K N 0.835 121.192 120.400 -0.071 0.000 2.097 52 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 52 K C 1.705 178.289 176.600 -0.026 0.000 1.050 52 K CA 1.467 57.739 56.287 -0.025 0.000 0.938 52 K CB -0.006 32.515 32.500 0.035 0.000 0.718 52 K HN 0.280 nan 8.250 nan 0.000 0.442 53 N N 0.833 119.522 118.700 -0.019 0.000 2.409 53 N HA -0.070 4.669 4.740 -0.000 0.000 0.179 53 N C 0.309 175.812 175.510 -0.011 0.000 1.032 53 N CA 0.916 53.957 53.050 -0.016 0.000 0.898 53 N CB 0.378 38.858 38.487 -0.010 0.000 0.971 53 N HN 0.368 nan 8.380 nan 0.000 0.441 54 E N -0.998 119.194 120.200 -0.012 0.000 2.676 54 E HA 0.290 4.640 4.350 -0.000 0.000 0.225 54 E C 0.653 177.263 176.600 0.016 0.000 0.944 54 E CA 0.086 56.486 56.400 0.001 0.000 1.156 54 E CB 0.968 30.670 29.700 0.004 0.000 1.117 54 E HN 0.128 nan 8.360 nan 0.000 0.523 55 L N -0.506 120.726 121.223 0.015 0.000 3.122 55 L HA 0.289 4.629 4.340 -0.000 0.000 0.296 55 L C -0.183 176.738 176.870 0.084 0.000 1.040 55 L CA 0.057 54.934 54.840 0.062 0.000 1.164 55 L CB 1.132 43.254 42.059 0.105 0.000 1.990 55 L HN -0.108 nan 8.230 nan 0.000 0.579 56 D N -0.007 120.416 120.400 0.038 0.000 2.752 56 D HA 0.091 4.730 4.640 -0.000 0.000 0.242 56 D C 0.611 176.917 176.300 0.010 0.000 1.295 56 D CA 0.118 54.156 54.000 0.063 0.000 0.846 56 D CB 0.696 41.606 40.800 0.183 0.000 1.454 56 D HN 0.041 nan 8.370 nan 0.000 0.535 57 S N 0.012 115.710 115.700 -0.002 0.000 2.711 57 S HA -0.108 4.362 4.470 -0.000 0.000 0.237 57 S C 1.481 176.062 174.600 -0.031 0.000 0.971 57 S CA 0.863 59.047 58.200 -0.026 0.000 0.964 57 S CB -0.658 62.525 63.200 -0.028 0.000 0.775 57 S HN 0.468 nan 8.310 nan 0.000 0.540 58 T N -1.672 112.878 114.554 -0.006 0.000 3.069 58 T HA 0.311 4.661 4.350 -0.000 0.000 0.252 58 T C 0.336 175.043 174.700 0.012 0.000 1.053 58 T CA -0.539 61.557 62.100 -0.008 0.000 0.964 58 T CB -0.311 68.559 68.868 0.003 0.000 1.005 58 T HN 0.269 nan 8.240 nan 0.000 0.532 59 L N 3.872 125.112 121.223 0.028 0.000 2.515 59 L HA 0.373 4.713 4.340 -0.000 0.000 0.281 59 L C -0.364 176.549 176.870 0.071 0.000 1.131 59 L CA 0.390 55.284 54.840 0.090 0.000 0.905 59 L CB -0.517 41.585 42.059 0.071 0.000 1.246 59 L HN 0.122 nan 8.230 nan 0.000 0.463 60 T N 6.785 121.383 114.554 0.073 0.000 2.845 60 T HA 0.672 5.021 4.350 -0.000 0.000 0.288 60 T C -0.561 174.217 174.700 0.130 0.000 0.980 60 T CA 0.073 62.156 62.100 -0.028 0.000 1.071 60 T CB 0.389 69.255 68.868 -0.002 0.000 0.941 60 T HN 0.460 nan 8.240 nan 0.000 0.487 61 F N -0.649 119.308 119.950 0.012 0.000 2.770 61 F HA 0.579 5.106 4.527 -0.000 0.000 0.313 61 F C -0.880 174.926 175.800 0.010 0.000 1.154 61 F CA -1.656 56.353 58.000 0.015 0.000 0.923 61 F CB 1.062 40.061 39.000 -0.001 0.000 1.301 61 F HN 0.217 nan 8.300 nan 0.000 0.449 62 R N 1.900 122.566 120.500 0.277 0.000 2.500 62 R HA 0.742 5.082 4.340 -0.000 0.000 0.275 62 R C -0.517 175.935 176.300 0.253 0.000 1.051 62 R CA -0.858 55.345 56.100 0.171 0.000 1.088 62 R CB 1.448 31.823 30.300 0.125 0.000 1.063 62 R HN 0.929 nan 8.270 nan 0.000 0.511 63 R N -0.185 120.404 120.500 0.148 0.000 3.112 63 R HA 0.156 4.496 4.340 -0.000 0.000 0.271 63 R C -1.456 174.890 176.300 0.077 0.000 1.008 63 R CA -0.412 55.775 56.100 0.144 0.000 0.903 63 R CB 0.973 31.422 30.300 0.248 0.000 1.267 63 R HN 0.712 nan 8.270 nan 0.000 0.514 64 S N 0.127 115.863 115.700 0.061 0.000 5.830 64 S HA -0.000 4.470 4.470 -0.000 0.000 0.119 64 S C 1.548 176.167 174.600 0.031 0.000 1.116 64 S CA 0.527 58.750 58.200 0.038 0.000 1.371 64 S CB -0.825 62.395 63.200 0.032 0.000 2.079 64 S HN 0.936 nan 8.310 nan 0.000 0.649 65 C N 4.442 123.758 119.300 0.027 0.000 2.411 65 C HA 0.210 4.670 4.460 -0.000 0.000 0.279 65 C C 1.699 176.699 174.990 0.017 0.000 1.288 65 C CA 1.633 60.663 59.018 0.020 0.000 1.764 65 C CB -1.933 25.818 27.740 0.017 0.000 1.974 65 C HN 1.110 nan 8.230 nan 0.000 0.498 66 R N 1.796 122.308 120.500 0.020 0.000 3.741 66 R HA -0.265 4.075 4.340 -0.000 0.000 0.292 66 R C 0.157 176.460 176.300 0.006 0.000 1.176 66 R CA 2.138 58.246 56.100 0.014 0.000 0.794 66 R CB -3.226 27.084 30.300 0.016 0.000 1.213 66 R HN 0.888 nan 8.270 nan 0.000 0.494 67 E N -1.473 118.730 120.200 0.005 0.000 2.846 67 E HA 0.253 4.602 4.350 -0.000 0.000 0.211 67 E C 0.639 177.238 176.600 -0.002 0.000 0.975 67 E CA -0.522 55.879 56.400 0.002 0.000 1.211 67 E CB 0.624 30.326 29.700 0.003 0.000 1.052 67 E HN 0.748 nan 8.360 nan 0.000 0.487 68 G N 1.790 110.589 108.800 -0.002 0.000 2.351 68 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.297 68 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.297 68 G C 0.210 175.104 174.900 -0.009 0.000 1.054 68 G CA 0.762 45.857 45.100 -0.007 0.000 1.123 68 G HN 0.454 nan 8.290 nan 0.000 0.512 69 I N -1.158 119.410 120.570 -0.003 0.000 4.983 69 I HA 0.155 4.325 4.170 -0.000 0.000 0.346 69 I C 2.125 178.245 176.117 0.005 0.000 1.261 69 I CA 1.139 62.437 61.300 -0.004 0.000 1.406 69 I CB 0.029 38.030 38.000 0.000 0.000 1.529 69 I HN 0.686 nan 8.210 nan 0.000 0.524 70 C N 0.087 119.394 119.300 0.012 0.000 2.634 70 C HA 0.664 5.124 4.460 -0.000 0.000 0.268 70 C C 2.007 177.013 174.990 0.027 0.000 1.322 70 C CA 0.290 59.322 59.018 0.022 0.000 1.737 70 C CB -0.672 27.084 27.740 0.026 0.000 1.976 70 C HN 0.799 nan 8.230 nan 0.000 0.547 71 G N 1.265 110.076 108.800 0.017 0.000 2.162 71 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 71 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 71 G C 0.951 175.866 174.900 0.024 0.000 0.976 71 G CA 0.839 45.948 45.100 0.015 0.000 0.655 71 G HN 0.627 nan 8.290 nan 0.000 0.533 72 S N -0.354 115.369 115.700 0.037 0.000 2.368 72 S HA -0.167 4.302 4.470 -0.000 0.000 0.225 72 S C 2.449 177.079 174.600 0.049 0.000 1.030 72 S CA 1.641 59.873 58.200 0.053 0.000 0.999 72 S CB -0.567 62.671 63.200 0.063 0.000 0.844 72 S HN 1.463 nan 8.310 nan 0.000 0.459 73 C N 2.626 121.948 119.300 0.035 0.000 2.477 73 C HA 0.693 5.153 4.460 -0.000 0.000 0.321 73 C C 1.154 176.137 174.990 -0.011 0.000 1.369 73 C CA -1.652 57.377 59.018 0.019 0.000 1.607 73 C CB -2.549 25.189 27.740 -0.004 0.000 1.632 73 C HN 0.423 nan 8.230 nan 0.000 0.597 74 A N 1.860 124.671 122.820 -0.016 0.000 2.540 74 A HA 0.571 4.891 4.320 -0.000 0.000 0.239 74 A C 0.011 177.573 177.584 -0.036 0.000 1.061 74 A CA 0.910 52.923 52.037 -0.041 0.000 0.758 74 A CB -0.114 18.841 19.000 -0.074 0.000 0.991 74 A HN 1.159 nan 8.150 nan 0.000 0.502 75 M N 0.989 120.568 119.600 -0.036 0.000 3.122 75 M HA 0.281 4.761 4.480 -0.000 0.000 0.267 75 M C -1.325 174.972 176.300 -0.004 0.000 0.971 75 M CA -0.729 54.559 55.300 -0.021 0.000 0.788 75 M CB 1.238 33.828 32.600 -0.017 0.000 1.611 75 M HN 0.470 nan 8.290 nan 0.000 0.560 76 N N 1.894 120.608 118.700 0.023 0.000 2.482 76 N HA 0.422 5.162 4.740 -0.000 0.000 0.242 76 N C -1.646 173.917 175.510 0.087 0.000 1.100 76 N CA -0.097 52.978 53.050 0.041 0.000 0.946 76 N CB 0.278 38.780 38.487 0.026 0.000 1.227 76 N HN 0.638 nan 8.380 nan 0.000 0.508 77 I N 2.784 123.390 120.570 0.060 0.000 2.297 77 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 77 I C 0.759 176.922 176.117 0.078 0.000 1.033 77 I CA -0.442 60.907 61.300 0.082 0.000 1.253 77 I CB 1.077 39.110 38.000 0.054 0.000 1.396 77 I HN 0.553 nan 8.210 nan 0.000 0.476 78 A N 5.041 127.926 122.820 0.108 0.000 2.578 78 A HA -0.070 4.250 4.320 -0.000 0.000 0.298 78 A C 1.423 179.027 177.584 0.034 0.000 1.472 78 A CA 0.766 52.848 52.037 0.075 0.000 0.734 78 A CB -1.781 17.255 19.000 0.060 0.000 1.091 78 A HN 1.643 nan 8.150 nan 0.000 0.426 79 G N -2.016 106.788 108.800 0.007 0.000 2.304 79 G HA2 0.153 4.113 3.960 -0.000 0.000 0.252 79 G HA3 0.153 4.113 3.960 -0.000 0.000 0.252 79 G C 1.488 176.384 174.900 -0.007 0.000 1.014 79 G CA 1.143 46.228 45.100 -0.025 0.000 0.619 79 G HN 2.787 nan 8.290 nan 0.000 0.525 80 G N -0.172 108.632 108.800 0.007 0.000 2.566 80 G HA2 0.557 4.517 3.960 -0.000 0.000 0.311 80 G HA3 0.557 4.517 3.960 -0.000 0.000 0.311 80 G C -0.597 174.306 174.900 0.006 0.000 1.322 80 G CA -0.503 44.601 45.100 0.007 0.000 0.969 80 G HN 0.257 nan 8.290 nan 0.000 0.490 81 N N 0.730 119.430 118.700 0.000 0.000 2.492 81 N HA 0.504 5.244 4.740 -0.000 0.000 0.262 81 N C 0.283 175.781 175.510 -0.020 0.000 1.202 81 N CA 0.275 53.318 53.050 -0.012 0.000 0.926 81 N CB 1.625 40.098 38.487 -0.024 0.000 1.078 81 N HN 0.552 nan 8.380 nan 0.000 0.454 82 T N 0.202 114.742 114.554 -0.023 0.000 2.658 82 T HA 0.429 4.779 4.350 -0.000 0.000 0.305 82 T C -1.673 173.010 174.700 -0.028 0.000 1.551 82 T CA -0.696 61.390 62.100 -0.024 0.000 0.985 82 T CB 0.248 69.108 68.868 -0.013 0.000 1.731 82 T HN 0.237 nan 8.240 nan 0.000 0.486 83 L N 2.602 123.809 121.223 -0.027 0.000 2.255 83 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 83 L C 1.727 178.579 176.870 -0.031 0.000 1.046 83 L CA -0.721 54.103 54.840 -0.028 0.000 0.816 83 L CB 1.222 43.267 42.059 -0.023 0.000 1.197 83 L HN 0.908 nan 8.230 nan 0.000 0.427 84 A N 2.426 125.218 122.820 -0.046 0.000 1.986 84 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 84 A C 2.181 179.730 177.584 -0.058 0.000 1.171 84 A CA 2.004 54.000 52.037 -0.068 0.000 0.640 84 A CB -0.778 18.144 19.000 -0.129 0.000 0.811 84 A HN 0.996 nan 8.150 nan 0.000 0.451 85 C N -1.999 117.276 119.300 -0.042 0.000 2.437 85 C HA 0.096 4.556 4.460 -0.000 0.000 0.283 85 C C 2.156 177.134 174.990 -0.019 0.000 1.424 85 C CA 1.242 60.243 59.018 -0.028 0.000 1.782 85 C CB -1.715 26.017 27.740 -0.013 0.000 1.833 85 C HN 0.716 nan 8.230 nan 0.000 0.532 86 T N -3.891 110.653 114.554 -0.017 0.000 3.058 86 T HA 0.227 4.577 4.350 -0.000 0.000 0.278 86 T C -0.006 174.690 174.700 -0.008 0.000 0.974 86 T CA -0.134 61.959 62.100 -0.011 0.000 0.893 86 T CB -0.108 68.754 68.868 -0.011 0.000 1.138 86 T HN 0.329 nan 8.240 nan 0.000 0.529 87 K N 2.891 123.286 120.400 -0.008 0.000 2.258 87 K HA 0.360 4.680 4.320 -0.000 0.000 0.284 87 K C -0.166 176.442 176.600 0.012 0.000 1.051 87 K CA -0.480 55.808 56.287 0.002 0.000 0.923 87 K CB 0.588 33.090 32.500 0.003 0.000 1.046 87 K HN -0.041 nan 8.250 nan 0.000 0.474 88 K N 4.435 124.846 120.400 0.019 0.000 2.298 88 K HA 0.193 4.513 4.320 -0.000 0.000 0.280 88 K C 0.175 176.806 176.600 0.051 0.000 1.032 88 K CA -0.335 55.969 56.287 0.028 0.000 0.958 88 K CB 0.587 33.100 32.500 0.022 0.000 0.978 88 K HN 0.658 nan 8.250 nan 0.000 0.472 89 I N 1.944 122.558 120.570 0.073 0.000 2.588 89 I HA -0.087 4.083 4.170 -0.000 0.000 0.283 89 I C 0.979 177.138 176.117 0.070 0.000 1.119 89 I CA -0.036 61.339 61.300 0.124 0.000 1.419 89 I CB 0.341 38.448 38.000 0.179 0.000 1.394 89 I HN 0.366 nan 8.210 nan 0.000 0.562 90 D N 8.404 128.832 120.400 0.046 0.000 2.371 90 D HA 0.090 4.730 4.640 -0.000 0.000 0.256 90 D C -1.542 174.753 176.300 -0.008 0.000 1.193 90 D CA -1.566 52.437 54.000 0.006 0.000 0.881 90 D CB 1.542 42.332 40.800 -0.018 0.000 1.143 90 D HN 0.248 nan 8.370 nan 0.000 0.473 91 P HA -0.072 nan 4.420 nan 0.000 0.222 91 P C 0.029 177.319 177.300 -0.017 0.000 1.147 91 P CA 0.438 63.536 63.100 -0.002 0.000 0.790 91 P CB 0.182 31.883 31.700 0.003 0.000 0.780 92 D N 0.153 120.538 120.400 -0.025 0.000 2.349 92 D HA -0.019 4.621 4.640 -0.000 0.000 0.266 92 D C 1.086 177.356 176.300 -0.050 0.000 1.293 92 D CA 0.235 54.217 54.000 -0.031 0.000 0.926 92 D CB 0.219 41.002 40.800 -0.028 0.000 1.090 92 D HN 0.045 nan 8.370 nan 0.000 0.502 93 L N 2.807 124.005 121.223 -0.042 0.000 2.465 93 L HA -0.103 4.237 4.340 -0.000 0.000 0.224 93 L C 2.217 179.056 176.870 -0.052 0.000 1.145 93 L CA 0.603 55.412 54.840 -0.052 0.000 0.834 93 L CB -0.349 41.691 42.059 -0.031 0.000 0.944 93 L HN 0.353 nan 8.230 nan 0.000 0.451 94 S N -1.318 114.358 115.700 -0.041 0.000 2.603 94 S HA 0.049 4.518 4.470 -0.000 0.000 0.220 94 S C 0.640 175.215 174.600 -0.042 0.000 0.967 94 S CA -0.095 58.084 58.200 -0.035 0.000 0.920 94 S CB -0.165 63.021 63.200 -0.023 0.000 0.773 94 S HN 0.311 nan 8.310 nan 0.000 0.529 95 K N 1.777 122.140 120.400 -0.060 0.000 2.323 95 K HA 0.392 4.712 4.320 -0.000 0.000 0.259 95 K C -1.109 175.425 176.600 -0.110 0.000 0.947 95 K CA -0.349 55.899 56.287 -0.065 0.000 0.819 95 K CB 1.722 34.189 32.500 -0.055 0.000 1.109 95 K HN -0.017 nan 8.250 nan 0.000 0.429 96 T N 2.245 116.746 114.554 -0.088 0.000 2.749 96 T HA 0.116 4.466 4.350 -0.000 0.000 0.295 96 T C 0.018 174.659 174.700 -0.098 0.000 0.936 96 T CA -0.211 61.818 62.100 -0.119 0.000 1.060 96 T CB 0.646 69.482 68.868 -0.053 0.000 0.904 96 T HN 0.366 nan 8.240 nan 0.000 0.500 97 T N 5.650 120.087 114.554 -0.194 0.000 2.761 97 T HA 0.216 4.566 4.350 -0.000 0.000 0.296 97 T C 0.537 175.303 174.700 0.110 0.000 0.934 97 T CA -0.363 61.708 62.100 -0.048 0.000 1.091 97 T CB 0.407 69.240 68.868 -0.059 0.000 0.896 97 T HN 0.372 nan 8.240 nan 0.000 0.515 98 K N 2.965 123.458 120.400 0.155 0.000 2.098 98 K HA 0.618 4.938 4.320 -0.000 0.000 0.261 98 K C -0.423 176.340 176.600 0.272 0.000 0.987 98 K CA -0.603 55.822 56.287 0.229 0.000 0.916 98 K CB 1.197 33.905 32.500 0.347 0.000 1.039 98 K HN 0.503 nan 8.250 nan 0.000 0.455 99 I N 2.635 123.338 120.570 0.222 0.000 2.548 99 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 99 I C -1.292 174.899 176.117 0.124 0.000 1.103 99 I CA -0.776 60.646 61.300 0.203 0.000 1.049 99 I CB 1.119 39.188 38.000 0.115 0.000 1.232 99 I HN 0.495 nan 8.210 nan 0.000 0.429 100 Y N 5.893 126.207 120.300 0.023 0.000 2.659 100 Y HA 0.627 5.176 4.550 -0.000 0.000 0.333 100 Y C -2.416 173.418 175.900 -0.110 0.000 1.064 100 Y CA -2.602 55.466 58.100 -0.054 0.000 1.141 100 Y CB 0.909 39.303 38.460 -0.111 0.000 1.316 100 Y HN 0.285 nan 8.280 nan 0.000 0.509 101 P HA 0.232 nan 4.420 nan 0.000 0.279 101 P C -0.762 176.495 177.300 -0.070 0.000 1.276 101 P CA -0.590 62.460 63.100 -0.083 0.000 0.801 101 P CB 0.645 32.235 31.700 -0.183 0.000 1.127 102 L N 1.642 122.825 121.223 -0.066 0.000 2.514 102 L HA 0.076 4.416 4.340 -0.000 0.000 0.280 102 L C -1.922 174.895 176.870 -0.087 0.000 1.223 102 L CA -1.266 53.534 54.840 -0.066 0.000 0.864 102 L CB -0.559 41.447 42.059 -0.089 0.000 1.118 102 L HN 0.228 nan 8.230 nan 0.000 0.494 103 P HA -0.062 nan 4.420 nan 0.000 0.269 103 P C -0.081 177.117 177.300 -0.171 0.000 1.209 103 P CA 0.116 63.111 63.100 -0.174 0.000 0.776 103 P CB 0.220 31.818 31.700 -0.170 0.000 0.876 104 H N 1.175 119.977 119.070 -0.446 0.000 2.604 104 H HA -0.174 4.381 4.556 -0.000 0.000 0.321 104 H C -1.002 174.166 175.328 -0.267 0.000 1.132 104 H CA 0.695 56.494 56.048 -0.416 0.000 1.129 104 H CB -0.850 28.557 29.762 -0.592 0.000 1.526 104 H HN 0.224 nan 8.280 nan 0.000 0.415 105 M N 0.958 120.449 119.600 -0.181 0.000 2.572 105 M HA 0.204 4.684 4.480 -0.000 0.000 0.299 105 M C -0.155 176.036 176.300 -0.182 0.000 1.205 105 M CA -0.937 54.286 55.300 -0.129 0.000 0.876 105 M CB 1.017 33.586 32.600 -0.053 0.000 1.728 105 M HN 0.017 nan 8.290 nan 0.000 0.458 106 Y N 0.899 121.181 120.300 -0.029 0.000 2.465 106 Y HA 0.251 4.801 4.550 -0.000 0.000 0.331 106 Y C 0.502 176.382 175.900 -0.034 0.000 1.102 106 Y CA -0.053 58.017 58.100 -0.050 0.000 1.358 106 Y CB 0.244 38.696 38.460 -0.013 0.000 1.213 106 Y HN 0.262 nan 8.280 nan 0.000 0.525 107 V N 5.762 125.732 119.914 0.093 0.000 2.461 107 V HA 0.031 4.151 4.120 -0.000 0.000 0.275 107 V C 0.730 176.951 176.094 0.212 0.000 1.047 107 V CA -0.273 62.092 62.300 0.108 0.000 0.955 107 V CB 0.930 32.806 31.823 0.089 0.000 0.988 107 V HN 0.794 nan 8.190 nan 0.000 0.471 108 V N 3.157 123.218 119.914 0.245 0.000 2.535 108 V HA 0.162 4.282 4.120 -0.000 0.000 0.246 108 V C 0.647 176.959 176.094 0.363 0.000 1.045 108 V CA 1.066 63.529 62.300 0.271 0.000 1.058 108 V CB -0.475 31.455 31.823 0.179 0.000 0.689 108 V HN 0.930 nan 8.190 nan 0.000 0.461 109 K N -0.732 119.880 120.400 0.353 0.000 2.663 109 K HA 0.177 4.497 4.320 -0.000 0.000 0.267 109 K C -0.880 175.904 176.600 0.306 0.000 1.004 109 K CA -0.119 56.369 56.287 0.336 0.000 0.947 109 K CB 1.150 33.742 32.500 0.154 0.000 1.372 109 K HN 0.064 nan 8.250 nan 0.000 0.411 110 D N 1.256 121.872 120.400 0.360 0.000 4.056 110 D HA -0.302 4.337 4.640 -0.000 0.000 0.169 110 D C 0.755 177.268 176.300 0.354 0.000 0.744 110 D CA 2.386 56.599 54.000 0.356 0.000 1.006 110 D CB -0.439 40.505 40.800 0.240 0.000 0.448 110 D HN 0.576 nan 8.370 nan 0.000 0.412 111 L N 0.621 121.998 121.223 0.256 0.000 2.848 111 L HA 0.265 4.604 4.340 -0.000 0.000 0.240 111 L C -0.071 176.884 176.870 0.142 0.000 1.232 111 L CA -0.239 54.705 54.840 0.173 0.000 1.031 111 L CB 0.538 42.687 42.059 0.149 0.000 1.338 111 L HN -0.052 nan 8.230 nan 0.000 0.509 112 V N 2.204 122.212 119.914 0.157 0.000 2.328 112 V HA 0.372 4.492 4.120 -0.000 0.000 0.278 112 V C -1.999 174.161 176.094 0.110 0.000 1.021 112 V CA -1.360 61.016 62.300 0.128 0.000 0.838 112 V CB 1.377 33.279 31.823 0.132 0.000 0.999 112 V HN 0.049 nan 8.190 nan 0.000 0.447 113 P HA 0.300 nan 4.420 nan 0.000 0.283 113 P C -1.147 176.194 177.300 0.069 0.000 1.271 113 P CA -0.519 62.611 63.100 0.050 0.000 0.841 113 P CB 1.604 33.297 31.700 -0.011 0.000 1.122 114 D N 1.308 121.764 120.400 0.093 0.000 2.428 114 D HA 0.169 4.809 4.640 -0.000 0.000 0.221 114 D C 0.496 176.836 176.300 0.067 0.000 1.123 114 D CA -0.270 53.797 54.000 0.112 0.000 0.869 114 D CB -0.273 40.624 40.800 0.162 0.000 1.032 114 D HN 0.201 nan 8.370 nan 0.000 0.506 115 L N 2.901 124.123 121.223 -0.002 0.000 2.688 115 L HA 0.042 4.382 4.340 -0.000 0.000 0.234 115 L C 2.103 178.878 176.870 -0.157 0.000 1.192 115 L CA -0.094 54.634 54.840 -0.186 0.000 0.984 115 L CB -0.196 41.553 42.059 -0.517 0.000 1.232 115 L HN 0.312 nan 8.230 nan 0.000 0.465 116 S N -0.679 115.079 115.700 0.097 0.000 2.447 116 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 116 S C 1.730 176.447 174.600 0.194 0.000 1.006 116 S CA 1.347 59.679 58.200 0.220 0.000 0.957 116 S CB -0.196 63.130 63.200 0.210 0.000 0.773 116 S HN 0.527 nan 8.310 nan 0.000 0.507 117 N N 0.970 119.768 118.700 0.163 0.000 2.250 117 N HA -0.008 4.732 4.740 -0.000 0.000 0.181 117 N C 1.323 176.949 175.510 0.195 0.000 1.017 117 N CA 1.051 54.202 53.050 0.169 0.000 0.866 117 N CB -0.793 37.791 38.487 0.161 0.000 0.985 117 N HN 0.422 nan 8.380 nan 0.000 0.429 118 F N 0.549 120.500 119.950 0.002 0.000 2.091 118 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 118 F C 1.575 177.393 175.800 0.030 0.000 1.103 118 F CA 1.622 59.598 58.000 -0.041 0.000 1.228 118 F CB -0.614 38.233 39.000 -0.255 0.000 0.984 118 F HN 0.045 nan 8.300 nan 0.000 0.477 119 Y N 0.282 120.737 120.300 0.258 0.000 2.181 119 Y HA -0.115 4.435 4.550 -0.000 0.000 0.288 119 Y C 2.633 178.607 175.900 0.123 0.000 1.146 119 Y CA 0.852 59.053 58.100 0.168 0.000 1.164 119 Y CB -1.640 36.940 38.460 0.199 0.000 0.982 119 Y HN 0.159 nan 8.280 nan 0.000 0.515 120 A N -0.370 122.604 122.820 0.256 0.000 1.969 120 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 120 A C 2.166 179.804 177.584 0.091 0.000 1.169 120 A CA 1.487 53.615 52.037 0.151 0.000 0.635 120 A CB -0.668 18.406 19.000 0.123 0.000 0.810 120 A HN 0.518 nan 8.150 nan 0.000 0.445 121 Q N -1.975 117.868 119.800 0.072 0.000 2.084 121 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 121 Q C 1.975 177.987 176.000 0.020 0.000 0.978 121 Q CA 1.842 57.659 55.803 0.023 0.000 0.844 121 Q CB -0.325 28.413 28.738 -0.000 0.000 0.898 121 Q HN 0.835 nan 8.270 nan 0.000 0.426 122 Y N 1.562 121.783 120.300 -0.131 0.000 2.114 122 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 122 Y C 2.216 178.090 175.900 -0.043 0.000 1.143 122 Y CA 1.842 59.874 58.100 -0.115 0.000 1.135 122 Y CB -0.293 38.097 38.460 -0.116 0.000 0.980 122 Y HN -0.097 nan 8.280 nan 0.000 0.499 123 K N 0.124 120.468 120.400 -0.094 0.000 2.089 123 K HA -0.231 4.088 4.320 -0.000 0.000 0.210 123 K C 2.130 178.632 176.600 -0.163 0.000 1.048 123 K CA 2.195 58.380 56.287 -0.170 0.000 0.926 123 K CB -0.480 32.007 32.500 -0.022 0.000 0.714 123 K HN 0.514 nan 8.250 nan 0.000 0.448 124 S N 0.786 116.428 115.700 -0.095 0.000 2.500 124 S HA -0.116 4.354 4.470 -0.000 0.000 0.239 124 S C 1.772 176.294 174.600 -0.131 0.000 0.989 124 S CA 1.026 59.175 58.200 -0.085 0.000 0.951 124 S CB -0.754 62.424 63.200 -0.036 0.000 0.759 124 S HN 0.585 nan 8.310 nan 0.000 0.523 125 I N -1.711 118.749 120.570 -0.184 0.000 3.883 125 I HA 0.321 4.491 4.170 -0.000 0.000 0.326 125 I C -0.428 175.465 176.117 -0.373 0.000 1.283 125 I CA -0.312 60.870 61.300 -0.197 0.000 1.161 125 I CB -0.693 37.242 38.000 -0.107 0.000 1.012 125 I HN 0.053 nan 8.210 nan 0.000 0.421 126 E N 2.122 122.020 120.200 -0.504 0.000 2.291 126 E HA -0.139 4.210 4.350 -0.000 0.000 0.181 126 E C -1.959 173.859 176.600 -1.303 0.000 1.480 126 E CA 0.082 55.879 56.400 -1.005 0.000 0.674 126 E CB -1.012 28.070 29.700 -1.029 0.000 1.108 126 E HN 0.493 nan 8.360 nan 0.000 0.357 127 P HA -0.048 nan 4.420 nan 0.000 0.238 127 P C -1.044 175.745 177.300 -0.852 0.000 1.714 127 P CA 0.720 63.404 63.100 -0.694 0.000 0.908 127 P CB -0.838 30.593 31.700 -0.449 0.000 1.893 128 Y N -2.311 117.076 120.300 -1.522 0.000 2.581 128 Y HA 0.488 5.038 4.550 -0.000 0.000 0.337 128 Y C -0.733 174.279 175.900 -1.480 0.000 1.108 128 Y CA -2.432 54.844 58.100 -1.373 0.000 1.033 128 Y CB 0.262 38.371 38.460 -0.586 0.000 1.318 128 Y HN -0.249 nan 8.280 nan 0.000 0.459 129 L N 3.182 123.941 121.223 -0.772 0.000 2.513 129 L HA 0.284 4.624 4.340 -0.000 0.000 0.272 129 L C -0.767 176.067 176.870 -0.061 0.000 1.187 129 L CA 0.261 54.998 54.840 -0.173 0.000 0.895 129 L CB 0.077 42.280 42.059 0.240 0.000 1.147 129 L HN 0.723 nan 8.230 nan 0.000 0.483 130 K N 6.002 126.370 120.400 -0.053 0.000 2.535 130 K HA 0.433 4.753 4.320 -0.000 0.000 0.253 130 K C -0.971 175.739 176.600 0.183 0.000 0.953 130 K CA -0.690 55.560 56.287 -0.061 0.000 0.863 130 K CB 1.488 33.693 32.500 -0.492 0.000 1.111 130 K HN 0.459 nan 8.250 nan 0.000 0.431 131 K N 2.081 122.585 120.400 0.173 0.000 2.156 131 K HA 0.330 4.649 4.320 -0.000 0.000 0.250 131 K C 0.519 177.263 176.600 0.240 0.000 0.955 131 K CA -0.972 55.413 56.287 0.163 0.000 0.855 131 K CB 1.541 34.064 32.500 0.038 0.000 1.101 131 K HN 0.202 nan 8.250 nan 0.000 0.434 132 K N 0.745 121.226 120.400 0.134 0.000 2.097 132 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 132 K C 0.209 176.853 176.600 0.073 0.000 1.050 132 K CA 1.242 57.579 56.287 0.083 0.000 0.938 132 K CB -0.040 32.429 32.500 -0.052 0.000 0.718 132 K HN 0.576 nan 8.250 nan 0.000 0.442 133 D N 1.790 122.220 120.400 0.051 0.000 2.473 133 D HA 0.013 4.653 4.640 -0.000 0.000 0.226 133 D C 0.214 176.558 176.300 0.072 0.000 1.089 133 D CA -0.146 53.883 54.000 0.050 0.000 0.883 133 D CB 0.672 41.491 40.800 0.032 0.000 1.029 133 D HN 0.031 nan 8.370 nan 0.000 0.517 134 E N 1.656 121.901 120.200 0.076 0.000 2.499 134 E HA -0.006 4.344 4.350 -0.000 0.000 0.199 134 E C 0.448 177.087 176.600 0.065 0.000 1.016 134 E CA -0.037 56.413 56.400 0.084 0.000 0.933 134 E CB -0.377 29.364 29.700 0.068 0.000 1.050 134 E HN 0.241 nan 8.360 nan 0.000 0.462 135 S N 0.518 116.252 115.700 0.057 0.000 2.603 135 S HA 0.138 4.608 4.470 -0.000 0.000 0.220 135 S C 1.111 175.738 174.600 0.045 0.000 0.967 135 S CA -0.206 58.019 58.200 0.042 0.000 0.920 135 S CB -0.164 63.056 63.200 0.034 0.000 0.773 135 S HN 0.195 nan 8.310 nan 0.000 0.529 136 K N 0.553 120.995 120.400 0.069 0.000 2.469 136 K HA 0.211 4.531 4.320 -0.000 0.000 0.204 136 K C -0.416 176.222 176.600 0.063 0.000 1.047 136 K CA -0.204 56.125 56.287 0.069 0.000 1.072 136 K CB 0.503 33.061 32.500 0.097 0.000 0.863 136 K HN 0.365 nan 8.250 nan 0.000 0.530 137 Q N 0.779 120.619 119.800 0.065 0.000 2.244 137 Q HA 0.107 4.447 4.340 -0.000 0.000 0.276 137 Q C 0.767 176.751 176.000 -0.027 0.000 1.122 137 Q CA 0.770 56.591 55.803 0.030 0.000 0.920 137 Q CB 0.434 29.202 28.738 0.049 0.000 1.186 137 Q HN 0.562 nan 8.270 nan 0.000 0.393 138 G N 2.273 111.024 108.800 -0.082 0.000 2.260 138 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.179 138 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.179 138 G C 0.809 175.666 174.900 -0.071 0.000 1.002 138 G CA -0.324 44.731 45.100 -0.075 0.000 0.677 138 G HN 0.409 nan 8.290 nan 0.000 0.486 139 K N 0.400 120.759 120.400 -0.069 0.000 2.078 139 K HA 0.277 4.597 4.320 -0.000 0.000 0.203 139 K C 0.877 177.439 176.600 -0.063 0.000 1.043 139 K CA 0.942 57.200 56.287 -0.048 0.000 0.960 139 K CB 0.223 32.712 32.500 -0.019 0.000 0.761 139 K HN 0.588 nan 8.250 nan 0.000 0.448 140 E N 0.597 120.742 120.200 -0.091 0.000 2.416 140 E HA 0.222 4.572 4.350 -0.000 0.000 0.273 140 E C -0.970 175.531 176.600 -0.166 0.000 0.935 140 E CA -0.612 55.735 56.400 -0.088 0.000 0.784 140 E CB 1.865 31.548 29.700 -0.028 0.000 1.301 140 E HN 0.016 nan 8.360 nan 0.000 0.454 141 Q N 0.814 120.549 119.800 -0.108 0.000 2.361 141 Q HA 0.076 4.416 4.340 -0.000 0.000 0.276 141 Q C -0.908 175.078 176.000 -0.023 0.000 1.022 141 Q CA 0.332 56.071 55.803 -0.107 0.000 0.898 141 Q CB 0.227 28.944 28.738 -0.035 0.000 1.246 141 Q HN 0.325 nan 8.270 nan 0.000 0.410 142 Y N 1.140 121.446 120.300 0.010 0.000 2.309 142 Y HA 0.193 4.743 4.550 -0.000 0.000 0.327 142 Y C 0.249 176.152 175.900 0.005 0.000 1.172 142 Y CA -0.781 57.327 58.100 0.013 0.000 1.280 142 Y CB 0.487 38.961 38.460 0.023 0.000 1.234 142 Y HN 0.429 nan 8.280 nan 0.000 0.512 143 L N 3.772 125.101 121.223 0.177 0.000 2.290 143 L HA 0.376 4.716 4.340 -0.000 0.000 0.284 143 L C -0.138 176.765 176.870 0.055 0.000 1.078 143 L CA -0.214 54.677 54.840 0.086 0.000 0.815 143 L CB 0.809 42.902 42.059 0.057 0.000 1.162 143 L HN 0.576 nan 8.230 nan 0.000 0.435 144 Q N 2.647 122.468 119.800 0.035 0.000 2.263 144 Q HA 0.327 4.667 4.340 -0.000 0.000 0.266 144 Q C -0.827 175.171 176.000 -0.002 0.000 1.002 144 Q CA -0.586 55.223 55.803 0.010 0.000 0.790 144 Q CB 2.161 30.902 28.738 0.005 0.000 1.272 144 Q HN 0.755 nan 8.270 nan 0.000 0.435 145 S N 3.142 118.837 115.700 -0.008 0.000 2.603 145 S HA 0.279 4.749 4.470 -0.000 0.000 0.268 145 S C 1.418 176.007 174.600 -0.017 0.000 1.317 145 S CA -0.641 57.553 58.200 -0.010 0.000 1.012 145 S CB 0.580 63.775 63.200 -0.008 0.000 0.926 145 S HN 0.769 nan 8.310 nan 0.000 0.539 146 I N 1.068 121.629 120.570 -0.015 0.000 2.145 146 I HA -0.278 3.892 4.170 -0.000 0.000 0.244 146 I C 2.487 178.592 176.117 -0.020 0.000 1.075 146 I CA 1.908 63.197 61.300 -0.018 0.000 1.332 146 I CB -0.684 37.308 38.000 -0.012 0.000 1.033 146 I HN 0.680 nan 8.210 nan 0.000 0.410 147 E N 1.033 121.224 120.200 -0.015 0.000 2.033 147 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 147 E C 1.832 178.419 176.600 -0.022 0.000 1.011 147 E CA 1.581 57.972 56.400 -0.014 0.000 0.815 147 E CB -0.485 29.209 29.700 -0.010 0.000 0.755 147 E HN 0.417 nan 8.360 nan 0.000 0.451 148 D N -0.396 119.989 120.400 -0.026 0.000 2.218 148 D HA -0.123 4.516 4.640 -0.000 0.000 0.204 148 D C 1.956 178.224 176.300 -0.054 0.000 0.976 148 D CA 0.766 54.743 54.000 -0.038 0.000 0.853 148 D CB -0.084 40.695 40.800 -0.036 0.000 0.939 148 D HN -0.031 nan 8.370 nan 0.000 0.481 149 R N 1.229 121.697 120.500 -0.052 0.000 2.115 149 R HA -0.063 4.277 4.340 -0.000 0.000 0.226 149 R C 1.943 178.202 176.300 -0.068 0.000 1.100 149 R CA 1.249 57.304 56.100 -0.074 0.000 0.980 149 R CB -0.596 29.661 30.300 -0.072 0.000 0.875 149 R HN 0.149 nan 8.270 nan 0.000 0.445 150 Q N 0.418 120.194 119.800 -0.041 0.000 2.226 150 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 150 Q C 1.218 177.209 176.000 -0.014 0.000 0.975 150 Q CA 1.537 57.328 55.803 -0.020 0.000 0.866 150 Q CB 0.076 28.809 28.738 -0.009 0.000 0.915 150 Q HN 0.353 nan 8.270 nan 0.000 0.440 151 K N -0.082 120.298 120.400 -0.034 0.000 2.360 151 K HA -0.081 4.239 4.320 -0.000 0.000 0.201 151 K C 1.590 178.157 176.600 -0.056 0.000 1.046 151 K CA 0.665 56.927 56.287 -0.041 0.000 0.945 151 K CB 0.118 32.577 32.500 -0.068 0.000 0.750 151 K HN 0.315 nan 8.250 nan 0.000 0.464 152 L N 0.681 121.870 121.223 -0.057 0.000 2.509 152 L HA 0.031 4.371 4.340 -0.000 0.000 0.222 152 L C 0.055 176.994 176.870 0.114 0.000 1.123 152 L CA -0.017 54.798 54.840 -0.041 0.000 0.856 152 L CB -0.085 41.901 42.059 -0.122 0.000 0.985 152 L HN 0.047 nan 8.230 nan 0.000 0.456 153 D N 1.227 121.692 120.400 0.109 0.000 2.417 153 D HA 0.241 4.881 4.640 -0.000 0.000 0.250 153 D C 1.183 177.539 176.300 0.093 0.000 1.166 153 D CA 1.283 55.387 54.000 0.172 0.000 0.881 153 D CB 1.289 42.153 40.800 0.107 0.000 1.164 153 D HN 0.279 nan 8.370 nan 0.000 0.467 154 G N 1.820 110.644 108.800 0.041 0.000 2.175 154 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.244 154 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.244 154 G C 0.776 175.664 174.900 -0.019 0.000 0.982 154 G CA 0.274 45.364 45.100 -0.017 0.000 0.641 154 G HN 0.503 nan 8.290 nan 0.000 0.527 155 L N -1.634 119.589 121.223 0.001 0.000 2.758 155 L HA 0.245 4.585 4.340 -0.000 0.000 0.234 155 L C 2.205 179.064 176.870 -0.018 0.000 1.049 155 L CA 0.656 55.499 54.840 0.005 0.000 0.908 155 L CB -0.371 41.700 42.059 0.021 0.000 1.362 155 L HN 0.307 nan 8.230 nan 0.000 0.499 156 Y N 0.559 120.809 120.300 -0.084 0.000 2.457 156 Y HA 0.063 4.613 4.550 -0.000 0.000 0.292 156 Y C 1.808 177.682 175.900 -0.043 0.000 1.125 156 Y CA 0.589 58.637 58.100 -0.086 0.000 1.254 156 Y CB -0.505 37.890 38.460 -0.107 0.000 1.012 156 Y HN 0.042 nan 8.280 nan 0.000 0.555 157 E N 0.627 120.294 120.200 -0.887 0.000 2.401 157 E HA -0.083 4.267 4.350 -0.000 0.000 0.199 157 E C 0.832 177.257 176.600 -0.292 0.000 1.023 157 E CA 0.628 56.605 56.400 -0.705 0.000 0.859 157 E CB -0.472 28.887 29.700 -0.568 0.000 0.780 157 E HN 0.446 nan 8.360 nan 0.000 0.523 158 C N 1.013 120.200 119.300 -0.188 0.000 2.634 158 C HA 0.034 4.494 4.460 -0.000 0.000 0.417 158 C C 1.511 176.458 174.990 -0.071 0.000 1.334 158 C CA -0.133 58.824 59.018 -0.101 0.000 1.829 158 C CB -0.599 27.101 27.740 -0.068 0.000 2.665 158 C HN 0.592 nan 8.230 nan 0.000 0.614 159 I N 3.991 124.532 120.570 -0.048 0.000 3.936 159 I HA 0.311 4.481 4.170 -0.000 0.000 0.330 159 I C 0.251 176.374 176.117 0.011 0.000 1.509 159 I CA -0.297 60.992 61.300 -0.019 0.000 1.126 159 I CB -0.459 37.531 38.000 -0.018 0.000 1.115 159 I HN 0.709 nan 8.210 nan 0.000 0.424 160 L N 1.724 122.955 121.223 0.013 0.000 3.895 160 L HA -0.267 4.072 4.340 -0.000 0.000 0.511 160 L C 1.421 178.378 176.870 0.144 0.000 1.222 160 L CA 0.327 55.241 54.840 0.124 0.000 0.739 160 L CB -1.813 40.305 42.059 0.099 0.000 1.425 160 L HN 0.816 nan 8.230 nan 0.000 0.817 161 C N -1.669 117.650 119.300 0.032 0.000 2.735 161 C HA 0.669 5.129 4.460 -0.000 0.000 0.271 161 C C 1.957 176.799 174.990 -0.247 0.000 1.281 161 C CA 0.251 59.231 59.018 -0.062 0.000 1.719 161 C CB 0.350 28.058 27.740 -0.054 0.000 2.024 161 C HN 1.579 nan 8.230 nan 0.000 0.566 162 A N -0.857 121.771 122.820 -0.321 0.000 3.080 162 A HA -0.255 4.065 4.320 -0.000 0.000 0.254 162 A C 1.314 178.670 177.584 -0.379 0.000 1.277 162 A CA 0.960 52.566 52.037 -0.717 0.000 1.065 162 A CB -2.602 15.486 19.000 -1.520 0.000 1.160 162 A HN 0.765 nan 8.150 nan 0.000 0.886 163 C N -0.651 118.524 119.300 -0.207 0.000 2.453 163 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 163 C C 2.988 177.901 174.990 -0.128 0.000 1.262 163 C CA 1.612 60.547 59.018 -0.138 0.000 1.718 163 C CB -1.620 26.066 27.740 -0.090 0.000 2.031 163 C HN 1.223 nan 8.230 nan 0.000 0.480 164 C N 0.106 119.334 119.300 -0.120 0.000 2.442 164 C HA -0.083 4.377 4.460 -0.000 0.000 0.279 164 C C 2.827 177.706 174.990 -0.185 0.000 1.237 164 C CA 1.457 60.402 59.018 -0.122 0.000 1.722 164 C CB -1.631 26.052 27.740 -0.094 0.000 2.056 164 C HN 0.552 nan 8.230 nan 0.000 0.469 165 S N 1.600 117.149 115.700 -0.253 0.000 2.383 165 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 165 S C 1.922 176.225 174.600 -0.495 0.000 1.030 165 S CA 2.186 60.071 58.200 -0.525 0.000 1.002 165 S CB -0.876 61.902 63.200 -0.703 0.000 0.829 165 S HN 0.934 nan 8.310 nan 0.000 0.467 166 T N -0.195 114.199 114.554 -0.267 0.000 3.194 166 T HA 0.129 4.479 4.350 -0.000 0.000 0.251 166 T C 1.426 176.240 174.700 0.189 0.000 1.132 166 T CA 0.773 62.889 62.100 0.026 0.000 1.028 166 T CB -0.152 68.706 68.868 -0.017 0.000 0.976 166 T HN 0.408 nan 8.240 nan 0.000 0.535 167 S N -0.749 114.939 115.700 -0.020 0.000 2.505 167 S HA 0.194 4.664 4.470 -0.000 0.000 0.216 167 S C 0.873 175.234 174.600 -0.398 0.000 1.018 167 S CA -0.429 57.741 58.200 -0.051 0.000 0.911 167 S CB -0.540 62.617 63.200 -0.071 0.000 0.818 167 S HN 0.569 nan 8.310 nan 0.000 0.497 168 C N 4.143 123.177 119.300 -0.443 0.000 2.464 168 C HA 0.547 5.007 4.460 -0.000 0.000 0.370 168 C C -1.210 173.180 174.990 -0.999 0.000 1.267 168 C CA -1.754 56.938 59.018 -0.542 0.000 1.781 168 C CB 0.440 28.066 27.740 -0.190 0.000 2.431 168 C HN 0.325 nan 8.230 nan 0.000 0.556 169 P HA -0.131 nan 4.420 nan 0.000 0.217 169 P C 1.672 178.452 177.300 -0.866 0.000 1.151 169 P CA 1.756 64.077 63.100 -1.299 0.000 0.849 169 P CB 0.124 31.425 31.700 -0.664 0.000 0.787 170 S N -2.176 113.296 115.700 -0.380 0.000 2.402 170 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 170 S C 1.785 176.379 174.600 -0.010 0.000 1.021 170 S CA 0.860 58.974 58.200 -0.143 0.000 0.974 170 S CB -1.162 61.873 63.200 -0.275 0.000 0.800 170 S HN 0.182 nan 8.310 nan 0.000 0.484 171 Y N 1.206 121.465 120.300 -0.068 0.000 2.200 171 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 171 Y C 1.883 177.749 175.900 -0.057 0.000 1.137 171 Y CA 1.257 59.398 58.100 0.067 0.000 1.163 171 Y CB -0.317 38.141 38.460 -0.004 0.000 0.988 171 Y HN 0.232 nan 8.280 nan 0.000 0.518 172 W N -0.818 120.201 121.300 -0.469 0.000 2.342 172 W HA -0.235 4.425 4.660 -0.000 0.000 0.297 172 W C 2.025 178.078 176.519 -0.777 0.000 1.213 172 W CA 1.002 57.770 57.345 -0.961 0.000 1.251 172 W CB -1.647 27.021 29.460 -1.320 0.000 1.136 172 W HN 0.282 nan 8.180 nan 0.000 0.526 173 W N -0.982 120.325 121.300 0.012 0.000 2.525 173 W HA 0.013 4.673 4.660 -0.000 0.000 0.288 173 W C 1.281 177.799 176.519 -0.002 0.000 1.200 173 W CA 0.356 57.709 57.345 0.014 0.000 1.349 173 W CB -0.550 28.955 29.460 0.075 0.000 1.102 173 W HN -0.308 nan 8.180 nan 0.000 0.558 174 N N 0.339 119.167 118.700 0.213 0.000 2.480 174 N HA 0.098 4.838 4.740 -0.000 0.000 0.281 174 N C 1.221 176.743 175.510 0.021 0.000 1.381 174 N CA 0.216 53.363 53.050 0.162 0.000 0.903 174 N CB 0.793 39.471 38.487 0.317 0.000 1.274 174 N HN 0.101 nan 8.380 nan 0.000 0.505 175 G N 1.347 110.017 108.800 -0.216 0.000 2.501 175 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 175 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 175 G C 1.256 175.972 174.900 -0.305 0.000 1.114 175 G CA 0.763 45.495 45.100 -0.614 0.000 0.757 175 G HN 0.418 nan 8.290 nan 0.000 0.559 176 D N 0.143 120.472 120.400 -0.120 0.000 2.289 176 D HA -0.006 4.634 4.640 -0.000 0.000 0.207 176 D C 1.824 178.096 176.300 -0.047 0.000 0.966 176 D CA 0.697 54.663 54.000 -0.057 0.000 0.868 176 D CB -0.125 40.655 40.800 -0.033 0.000 0.943 176 D HN 0.335 nan 8.370 nan 0.000 0.514 177 K N -1.386 118.993 120.400 -0.035 0.000 2.464 177 K HA 0.033 4.353 4.320 -0.000 0.000 0.206 177 K C -0.281 176.435 176.600 0.193 0.000 1.186 177 K CA -0.415 55.869 56.287 -0.005 0.000 0.990 177 K CB 0.971 33.302 32.500 -0.281 0.000 1.003 177 K HN 0.016 nan 8.250 nan 0.000 0.562 178 Y N 2.346 122.694 120.300 0.080 0.000 2.383 178 Y HA 0.148 4.698 4.550 -0.000 0.000 0.344 178 Y C 0.989 176.974 175.900 0.142 0.000 0.986 178 Y CA -0.971 57.204 58.100 0.125 0.000 1.175 178 Y CB 0.384 38.918 38.460 0.123 0.000 1.152 178 Y HN -0.086 nan 8.280 nan 0.000 0.511 179 L N 5.287 126.384 121.223 -0.210 0.000 2.043 179 L HA -0.039 4.300 4.340 -0.000 0.000 0.212 179 L C 1.333 178.018 176.870 -0.308 0.000 1.075 179 L CA 1.370 56.084 54.840 -0.210 0.000 0.752 179 L CB -1.034 40.934 42.059 -0.152 0.000 0.891 179 L HN 1.004 nan 8.230 nan 0.000 0.432 180 G N -1.791 106.440 108.800 -0.950 0.000 2.690 180 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.686 180 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.686 180 G C -2.095 172.581 174.900 -0.373 0.000 1.277 180 G CA -0.397 44.319 45.100 -0.641 0.000 0.799 180 G HN -0.022 nan 8.290 nan 0.000 0.613 181 P HA -0.214 nan 4.420 nan 0.000 0.215 181 P C 2.199 179.436 177.300 -0.106 0.000 1.163 181 P CA 3.178 66.204 63.100 -0.124 0.000 0.894 181 P CB -0.234 31.410 31.700 -0.094 0.000 0.791 182 A N 0.193 122.953 122.820 -0.099 0.000 1.859 182 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 182 A C 2.564 180.088 177.584 -0.099 0.000 1.242 182 A CA 3.187 55.183 52.037 -0.068 0.000 0.661 182 A CB -1.828 17.188 19.000 0.025 0.000 0.842 182 A HN 0.075 nan 8.150 nan 0.000 0.455 183 V N 0.184 119.998 119.914 -0.167 0.000 2.278 183 V HA -0.326 3.793 4.120 -0.000 0.000 0.251 183 V C 2.617 178.711 176.094 0.000 0.000 1.062 183 V CA 2.264 64.524 62.300 -0.067 0.000 1.038 183 V CB -0.996 30.761 31.823 -0.110 0.000 0.646 183 V HN 0.557 nan 8.190 nan 0.000 0.447 184 L N -1.111 120.081 121.223 -0.051 0.000 2.012 184 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 184 L C 2.529 179.423 176.870 0.040 0.000 1.073 184 L CA 2.191 57.020 54.840 -0.019 0.000 0.748 184 L CB -0.505 41.518 42.059 -0.060 0.000 0.891 184 L HN 0.349 nan 8.230 nan 0.000 0.431 185 M N -0.989 118.627 119.600 0.026 0.000 2.358 185 M HA -0.199 4.281 4.480 -0.000 0.000 0.264 185 M C 2.007 178.382 176.300 0.125 0.000 1.064 185 M CA 1.397 56.744 55.300 0.079 0.000 1.093 185 M CB 0.073 32.693 32.600 0.034 0.000 1.401 185 M HN 0.237 nan 8.290 nan 0.000 0.440 186 Q N -0.587 119.287 119.800 0.123 0.000 2.302 186 Q HA 0.134 4.474 4.340 -0.000 0.000 0.202 186 Q C 2.083 178.228 176.000 0.242 0.000 0.936 186 Q CA 1.246 57.161 55.803 0.187 0.000 0.886 186 Q CB -0.241 28.690 28.738 0.322 0.000 0.986 186 Q HN 0.638 nan 8.270 nan 0.000 0.487 187 A N 0.039 122.974 122.820 0.192 0.000 1.933 187 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 187 A C 1.907 179.610 177.584 0.198 0.000 1.175 187 A CA 1.229 53.369 52.037 0.172 0.000 0.628 187 A CB -0.668 18.386 19.000 0.089 0.000 0.814 187 A HN 0.364 nan 8.150 nan 0.000 0.444 188 Y N 0.464 120.785 120.300 0.035 0.000 2.263 188 Y HA -0.115 4.435 4.550 -0.000 0.000 0.292 188 Y C 2.436 178.327 175.900 -0.016 0.000 1.130 188 Y CA 1.616 59.720 58.100 0.007 0.000 1.179 188 Y CB -0.285 38.168 38.460 -0.011 0.000 0.998 188 Y HN 0.290 nan 8.280 nan 0.000 0.532 189 R N -0.268 120.189 120.500 -0.072 0.000 2.127 189 R HA -0.227 4.112 4.340 -0.000 0.000 0.238 189 R C 1.229 177.265 176.300 -0.441 0.000 1.134 189 R CA 2.121 58.044 56.100 -0.295 0.000 0.975 189 R CB -1.064 29.074 30.300 -0.269 0.000 0.865 189 R HN 0.540 nan 8.270 nan 0.000 0.447 190 W N -0.647 120.609 121.300 -0.075 0.000 2.996 190 W HA 0.237 4.897 4.660 -0.000 0.000 0.270 190 W C 2.118 178.581 176.519 -0.093 0.000 1.280 190 W CA -0.256 57.042 57.345 -0.078 0.000 1.549 190 W CB 0.107 29.516 29.460 -0.085 0.000 1.079 190 W HN -0.061 nan 8.180 nan 0.000 0.629 191 M N 0.171 119.800 119.600 0.048 0.000 2.193 191 M HA -0.031 4.448 4.480 -0.000 0.000 0.265 191 M C 1.879 178.123 176.300 -0.093 0.000 1.071 191 M CA 1.579 56.881 55.300 0.004 0.000 1.140 191 M CB -0.532 32.091 32.600 0.038 0.000 1.369 191 M HN 0.046 nan 8.290 nan 0.000 0.423 192 I N -2.263 118.146 120.570 -0.269 0.000 3.812 192 I HA 0.153 4.323 4.170 -0.000 0.000 0.320 192 I C 0.212 176.214 176.117 -0.191 0.000 1.276 192 I CA -0.204 60.936 61.300 -0.267 0.000 1.164 192 I CB -0.263 37.463 38.000 -0.456 0.000 1.009 192 I HN -0.057 nan 8.210 nan 0.000 0.431 193 D N 2.290 122.601 120.400 -0.149 0.000 2.339 193 D HA -0.001 4.639 4.640 -0.000 0.000 0.256 193 D C 1.496 177.767 176.300 -0.048 0.000 1.214 193 D CA 0.488 54.416 54.000 -0.119 0.000 0.877 193 D CB 1.493 42.232 40.800 -0.101 0.000 1.111 193 D HN 0.418 nan 8.370 nan 0.000 0.478 194 S N 3.908 119.574 115.700 -0.058 0.000 2.493 194 S HA -0.169 4.301 4.470 -0.000 0.000 0.243 194 S C 1.413 175.992 174.600 -0.034 0.000 0.991 194 S CA 0.729 58.905 58.200 -0.040 0.000 0.957 194 S CB 0.003 63.179 63.200 -0.040 0.000 0.756 194 S HN 0.533 nan 8.310 nan 0.000 0.521 195 R N 0.480 120.969 120.500 -0.018 0.000 2.290 195 R HA 0.302 4.642 4.340 -0.000 0.000 0.197 195 R C -0.117 176.175 176.300 -0.012 0.000 0.913 195 R CA 0.334 56.407 56.100 -0.046 0.000 1.040 195 R CB -0.079 30.216 30.300 -0.009 0.000 0.992 195 R HN 0.414 nan 8.270 nan 0.000 0.500 196 D N 0.571 121.016 120.400 0.074 0.000 2.304 196 D HA 0.028 4.668 4.640 -0.000 0.000 0.250 196 D C -0.166 176.185 176.300 0.084 0.000 1.107 196 D CA -0.029 54.051 54.000 0.133 0.000 0.885 196 D CB 0.977 41.917 40.800 0.233 0.000 1.192 196 D HN -0.076 nan 8.370 nan 0.000 0.436 197 D N 3.012 123.484 120.400 0.120 0.000 2.463 197 D HA 0.024 4.664 4.640 -0.000 0.000 0.224 197 D C -0.152 176.076 176.300 -0.121 0.000 1.174 197 D CA 0.085 54.082 54.000 -0.004 0.000 0.829 197 D CB 0.149 40.909 40.800 -0.067 0.000 0.993 197 D HN 0.481 nan 8.370 nan 0.000 0.497 198 Y N 0.275 120.557 120.300 -0.030 0.000 2.696 198 Y HA 0.110 4.660 4.550 -0.000 0.000 0.260 198 Y C 1.915 177.783 175.900 -0.053 0.000 1.165 198 Y CA -0.211 57.863 58.100 -0.044 0.000 1.189 198 Y CB 0.354 38.776 38.460 -0.064 0.000 1.180 198 Y HN -0.176 nan 8.280 nan 0.000 0.538 199 T N -0.400 114.174 114.554 0.034 0.000 2.516 199 T HA -0.325 4.025 4.350 -0.000 0.000 0.261 199 T C 1.838 176.487 174.700 -0.085 0.000 1.130 199 T CA 2.040 64.132 62.100 -0.014 0.000 1.193 199 T CB -0.184 68.664 68.868 -0.033 0.000 0.864 199 T HN 0.481 nan 8.240 nan 0.000 0.410 200 E N 0.657 120.785 120.200 -0.121 0.000 2.136 200 E HA -0.281 4.069 4.350 -0.000 0.000 0.202 200 E C 2.140 178.652 176.600 -0.147 0.000 1.019 200 E CA 1.743 58.020 56.400 -0.204 0.000 0.819 200 E CB -0.089 29.574 29.700 -0.061 0.000 0.739 200 E HN 0.510 nan 8.360 nan 0.000 0.458 201 E N -0.119 120.063 120.200 -0.030 0.000 2.106 201 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 201 E C 2.105 178.707 176.600 0.002 0.000 0.984 201 E CA 0.966 57.388 56.400 0.037 0.000 0.806 201 E CB -0.076 29.733 29.700 0.181 0.000 0.750 201 E HN 0.204 nan 8.360 nan 0.000 0.458 202 R N -0.112 120.381 120.500 -0.012 0.000 2.189 202 R HA 0.015 4.355 4.340 -0.000 0.000 0.223 202 R C 2.025 178.288 176.300 -0.061 0.000 1.092 202 R CA 0.709 56.790 56.100 -0.031 0.000 0.989 202 R CB -0.128 30.168 30.300 -0.007 0.000 0.876 202 R HN 0.182 nan 8.270 nan 0.000 0.457 203 L N -0.461 120.676 121.223 -0.144 0.000 2.202 203 L HA 0.065 4.405 4.340 -0.000 0.000 0.205 203 L C 2.569 179.375 176.870 -0.107 0.000 1.083 203 L CA 0.637 55.353 54.840 -0.206 0.000 0.790 203 L CB -0.414 41.322 42.059 -0.540 0.000 0.942 203 L HN 0.161 nan 8.230 nan 0.000 0.452 204 A N -0.026 122.743 122.820 -0.085 0.000 1.948 204 A HA -0.326 3.994 4.320 -0.000 0.000 0.220 204 A C 2.234 179.859 177.584 0.068 0.000 1.177 204 A CA 2.143 54.220 52.037 0.067 0.000 0.636 204 A CB -0.662 18.383 19.000 0.074 0.000 0.815 204 A HN 0.525 nan 8.150 nan 0.000 0.449 205 Q N -0.422 119.395 119.800 0.029 0.000 2.291 205 Q HA -0.028 4.312 4.340 -0.000 0.000 0.206 205 Q C 1.037 177.064 176.000 0.046 0.000 0.976 205 Q CA 0.997 56.819 55.803 0.032 0.000 0.875 205 Q CB -0.226 28.513 28.738 0.002 0.000 0.927 205 Q HN 0.680 nan 8.270 nan 0.000 0.450 206 L N 1.096 122.344 121.223 0.041 0.000 2.728 206 L HA 0.164 4.504 4.340 -0.000 0.000 0.235 206 L C 0.253 177.186 176.870 0.105 0.000 1.197 206 L CA -0.232 54.632 54.840 0.039 0.000 0.992 206 L CB 0.251 42.293 42.059 -0.028 0.000 1.263 206 L HN 0.087 nan 8.230 nan 0.000 0.484 207 Q N 2.412 122.300 119.800 0.147 0.000 3.006 207 Q HA 0.169 4.509 4.340 -0.000 0.000 0.260 207 Q C -0.899 175.215 176.000 0.191 0.000 1.356 207 Q CA 0.164 56.089 55.803 0.202 0.000 1.070 207 Q CB 0.342 29.190 28.738 0.183 0.000 1.507 207 Q HN 0.513 nan 8.270 nan 0.000 0.568 208 D N -2.322 118.218 120.400 0.234 0.000 2.622 208 D HA 0.272 4.912 4.640 -0.000 0.000 0.255 208 D C -2.443 174.012 176.300 0.259 0.000 1.246 208 D CA -1.521 52.614 54.000 0.225 0.000 0.795 208 D CB 0.821 41.756 40.800 0.225 0.000 1.369 208 D HN -0.211 nan 8.370 nan 0.000 0.425 209 P HA 0.106 nan 4.420 nan 0.000 0.228 209 P C 0.089 177.194 177.300 -0.325 0.000 1.151 209 P CA 0.863 63.903 63.100 -0.100 0.000 0.770 209 P CB 0.029 31.549 31.700 -0.299 0.000 0.786 210 F N -1.695 118.345 119.950 0.151 0.000 2.536 210 F HA 0.082 4.608 4.527 -0.000 0.000 0.278 210 F C 2.456 178.376 175.800 0.201 0.000 0.945 210 F CA 0.363 58.446 58.000 0.139 0.000 1.244 210 F CB -1.118 37.956 39.000 0.124 0.000 1.118 210 F HN -0.337 nan 8.300 nan 0.000 0.725 211 S N 0.933 116.843 115.700 0.351 0.000 2.393 211 S HA -0.262 4.208 4.470 -0.000 0.000 0.234 211 S C 1.768 176.506 174.600 0.230 0.000 1.064 211 S CA 2.415 60.758 58.200 0.238 0.000 1.088 211 S CB -0.556 62.718 63.200 0.122 0.000 0.939 211 S HN 0.353 nan 8.310 nan 0.000 0.448 212 L N -1.508 119.752 121.223 0.062 0.000 2.600 212 L HA 0.384 4.724 4.340 -0.000 0.000 0.213 212 L C 1.257 178.009 176.870 -0.196 0.000 1.045 212 L CA 0.717 55.507 54.840 -0.084 0.000 0.863 212 L CB -0.390 41.444 42.059 -0.374 0.000 1.189 212 L HN 0.139 nan 8.230 nan 0.000 0.484 213 Y N 0.183 120.479 120.300 -0.006 0.000 2.680 213 Y HA 0.071 4.621 4.550 -0.000 0.000 0.303 213 Y C 1.852 177.541 175.900 -0.352 0.000 1.166 213 Y CA 0.234 58.250 58.100 -0.140 0.000 1.344 213 Y CB -0.514 37.880 38.460 -0.110 0.000 1.002 213 Y HN 0.101 nan 8.280 nan 0.000 0.537 214 R N -0.589 119.660 120.500 -0.419 0.000 2.323 214 R HA 0.004 4.344 4.340 -0.000 0.000 0.198 214 R C 0.151 175.800 176.300 -1.086 0.000 0.988 214 R CA -0.113 55.517 56.100 -0.782 0.000 1.041 214 R CB -1.010 28.722 30.300 -0.947 0.000 0.926 214 R HN 0.215 nan 8.270 nan 0.000 0.476 215 C N 2.611 121.469 119.300 -0.736 0.000 2.349 215 C HA 0.195 4.655 4.460 -0.000 0.000 0.348 215 C C 0.798 175.542 174.990 -0.410 0.000 1.223 215 C CA -0.599 58.149 59.018 -0.450 0.000 1.746 215 C CB -0.697 26.977 27.740 -0.110 0.000 2.360 215 C HN 0.428 nan 8.230 nan 0.000 0.533 216 H N 3.585 122.610 119.070 -0.075 0.000 2.488 216 H HA 0.143 4.699 4.556 -0.000 0.000 0.294 216 H C 1.119 176.426 175.328 -0.035 0.000 1.088 216 H CA 0.396 56.418 56.048 -0.044 0.000 1.086 216 H CB -0.276 29.458 29.762 -0.046 0.000 1.569 216 H HN 0.894 nan 8.280 nan 0.000 0.548 217 T N 0.796 115.366 114.554 0.025 0.000 4.096 217 T HA -0.186 4.164 4.350 -0.000 0.000 0.343 217 T C 1.610 176.311 174.700 0.002 0.000 0.756 217 T CA 0.604 62.708 62.100 0.008 0.000 1.914 217 T CB -1.962 66.915 68.868 0.014 0.000 1.873 217 T HN 0.454 nan 8.240 nan 0.000 0.850 218 I N -0.268 120.297 120.570 -0.008 0.000 2.286 218 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 218 I C 1.707 177.799 176.117 -0.043 0.000 1.115 218 I CA 1.336 62.619 61.300 -0.028 0.000 1.392 218 I CB -0.144 37.818 38.000 -0.063 0.000 1.065 218 I HN 0.448 nan 8.210 nan 0.000 0.418 219 M N -0.535 119.036 119.600 -0.049 0.000 2.921 219 M HA -0.233 4.247 4.480 -0.000 0.000 0.206 219 M C 0.690 176.952 176.300 -0.063 0.000 0.574 219 M CA 0.384 55.655 55.300 -0.049 0.000 0.746 219 M CB -2.517 30.063 32.600 -0.035 0.000 2.693 219 M HN 0.275 nan 8.290 nan 0.000 0.439 220 N N 0.247 118.892 118.700 -0.091 0.000 2.270 220 N HA -0.014 4.726 4.740 -0.000 0.000 0.181 220 N C 1.656 177.111 175.510 -0.091 0.000 1.016 220 N CA 1.738 54.726 53.050 -0.103 0.000 0.870 220 N CB -0.146 38.239 38.487 -0.170 0.000 0.979 220 N HN 0.828 nan 8.380 nan 0.000 0.431 221 C N -1.289 117.955 119.300 -0.093 0.000 2.418 221 C HA -0.049 4.411 4.460 -0.000 0.000 0.280 221 C C 2.522 177.475 174.990 -0.063 0.000 1.223 221 C CA 0.978 59.946 59.018 -0.082 0.000 1.736 221 C CB -1.316 26.378 27.740 -0.077 0.000 2.056 221 C HN 0.271 nan 8.230 nan 0.000 0.459 222 T N 0.816 115.339 114.554 -0.053 0.000 2.665 222 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 222 T C 2.133 176.809 174.700 -0.039 0.000 1.035 222 T CA 2.188 64.262 62.100 -0.043 0.000 1.151 222 T CB -0.571 68.275 68.868 -0.037 0.000 0.862 222 T HN 0.692 nan 8.240 nan 0.000 0.438 223 R N 0.217 120.693 120.500 -0.040 0.000 2.105 223 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 223 R C 2.367 178.647 176.300 -0.033 0.000 1.135 223 R CA 1.820 57.900 56.100 -0.033 0.000 0.967 223 R CB -0.539 29.742 30.300 -0.032 0.000 0.861 223 R HN 0.257 nan 8.270 nan 0.000 0.442 224 T N -0.404 114.125 114.554 -0.041 0.000 3.081 224 T HA 0.020 4.369 4.350 -0.000 0.000 0.255 224 T C 0.441 175.116 174.700 -0.042 0.000 1.113 224 T CA 0.238 62.314 62.100 -0.040 0.000 1.082 224 T CB -0.394 68.446 68.868 -0.047 0.000 0.939 224 T HN 0.382 nan 8.240 nan 0.000 0.506 225 C N 4.584 123.857 119.300 -0.044 0.000 2.651 225 C HA 0.271 4.731 4.460 -0.000 0.000 0.410 225 C C -0.243 174.724 174.990 -0.039 0.000 1.372 225 C CA -1.776 57.216 59.018 -0.045 0.000 1.707 225 C CB 0.758 28.471 27.740 -0.046 0.000 2.501 225 C HN 0.404 nan 8.230 nan 0.000 0.598 226 P HA -0.071 nan 4.420 nan 0.000 0.221 226 P C 0.696 177.973 177.300 -0.037 0.000 1.150 226 P CA 1.411 64.490 63.100 -0.035 0.000 0.800 226 P CB 0.045 31.724 31.700 -0.034 0.000 0.787 227 K N -0.747 119.625 120.400 -0.046 0.000 2.387 227 K HA 0.225 4.545 4.320 -0.000 0.000 0.198 227 K C 1.217 177.785 176.600 -0.053 0.000 1.022 227 K CA 0.494 56.748 56.287 -0.055 0.000 1.128 227 K CB -0.306 32.148 32.500 -0.076 0.000 0.853 227 K HN 0.216 nan 8.250 nan 0.000 0.523 228 G N 1.996 110.770 108.800 -0.043 0.000 2.160 228 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.251 228 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.251 228 G C 0.164 175.040 174.900 -0.039 0.000 1.008 228 G CA 0.097 45.175 45.100 -0.037 0.000 0.724 228 G HN 0.214 nan 8.290 nan 0.000 0.514 229 L N -0.451 120.744 121.223 -0.046 0.000 2.456 229 L HA 0.397 4.737 4.340 -0.000 0.000 0.257 229 L C 0.823 177.672 176.870 -0.034 0.000 1.162 229 L CA -0.681 54.133 54.840 -0.043 0.000 0.808 229 L CB 0.668 42.695 42.059 -0.053 0.000 1.136 229 L HN 0.134 nan 8.230 nan 0.000 0.466 230 N N 1.579 120.263 118.700 -0.026 0.000 2.886 230 N HA 0.173 4.913 4.740 -0.000 0.000 0.285 230 N C -1.813 173.679 175.510 -0.030 0.000 1.706 230 N CA -1.770 51.264 53.050 -0.027 0.000 0.904 230 N CB 0.810 39.285 38.487 -0.020 0.000 1.224 230 N HN 0.281 nan 8.380 nan 0.000 0.488 231 P HA -0.141 nan 4.420 nan 0.000 0.216 231 P C 1.417 178.685 177.300 -0.053 0.000 1.154 231 P CA 1.230 64.306 63.100 -0.040 0.000 0.865 231 P CB 0.078 31.750 31.700 -0.047 0.000 0.789 232 G N 0.595 109.365 108.800 -0.050 0.000 2.469 232 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 232 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 232 G C 1.741 176.602 174.900 -0.065 0.000 1.150 232 G CA 1.214 46.284 45.100 -0.051 0.000 0.763 232 G HN 0.358 nan 8.290 nan 0.000 0.561 233 K N 0.548 120.910 120.400 -0.063 0.000 2.217 233 K HA 0.226 4.546 4.320 -0.000 0.000 0.202 233 K C 2.684 179.197 176.600 -0.144 0.000 1.051 233 K CA 0.981 57.222 56.287 -0.076 0.000 0.952 233 K CB -0.213 32.260 32.500 -0.046 0.000 0.736 233 K HN 0.220 nan 8.250 nan 0.000 0.453 234 A N 1.230 123.955 122.820 -0.159 0.000 1.929 234 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 234 A C 1.973 179.293 177.584 -0.440 0.000 1.176 234 A CA 1.022 52.857 52.037 -0.337 0.000 0.628 234 A CB -0.410 18.512 19.000 -0.129 0.000 0.816 234 A HN 0.311 nan 8.150 nan 0.000 0.444 235 I N -0.222 120.212 120.570 -0.226 0.000 2.394 235 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 235 I C 2.914 178.927 176.117 -0.174 0.000 1.136 235 I CA 0.879 62.073 61.300 -0.177 0.000 1.425 235 I CB -0.325 37.622 38.000 -0.088 0.000 1.079 235 I HN 0.364 nan 8.210 nan 0.000 0.425 236 A N 0.610 123.337 122.820 -0.155 0.000 1.902 236 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 236 A C 2.218 179.722 177.584 -0.134 0.000 1.181 236 A CA 1.474 53.445 52.037 -0.109 0.000 0.623 236 A CB -0.367 18.586 19.000 -0.079 0.000 0.818 236 A HN 0.330 nan 8.150 nan 0.000 0.443 237 E N -0.065 119.989 120.200 -0.244 0.000 2.150 237 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 237 E C 1.970 178.457 176.600 -0.189 0.000 0.985 237 E CA 0.746 57.007 56.400 -0.231 0.000 0.814 237 E CB -0.400 29.084 29.700 -0.360 0.000 0.752 237 E HN 0.737 nan 8.360 nan 0.000 0.466 238 I N 1.280 121.682 120.570 -0.281 0.000 2.127 238 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 238 I C 2.384 178.484 176.117 -0.028 0.000 1.075 238 I CA 1.372 62.602 61.300 -0.117 0.000 1.334 238 I CB -0.267 37.655 38.000 -0.131 0.000 1.040 238 I HN 0.044 nan 8.210 nan 0.000 0.405 239 K N 0.831 121.208 120.400 -0.037 0.000 2.089 239 K HA -0.257 4.063 4.320 -0.000 0.000 0.210 239 K C 2.082 178.735 176.600 0.087 0.000 1.048 239 K CA 1.732 58.049 56.287 0.050 0.000 0.926 239 K CB -0.194 32.343 32.500 0.061 0.000 0.714 239 K HN 0.308 nan 8.250 nan 0.000 0.448 240 K N 0.114 120.544 120.400 0.049 0.000 2.148 240 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 240 K C 2.082 178.742 176.600 0.099 0.000 1.050 240 K CA 1.190 57.516 56.287 0.065 0.000 0.942 240 K CB 0.004 32.528 32.500 0.040 0.000 0.724 240 K HN 0.148 nan 8.250 nan 0.000 0.446 241 M N -0.145 119.519 119.600 0.107 0.000 2.236 241 M HA -0.064 4.416 4.480 -0.000 0.000 0.266 241 M C 2.014 178.470 176.300 0.261 0.000 1.070 241 M CA 1.035 56.425 55.300 0.149 0.000 1.137 241 M CB -0.030 32.638 32.600 0.113 0.000 1.378 241 M HN 0.089 nan 8.290 nan 0.000 0.426 242 M N 0.003 119.746 119.600 0.239 0.000 2.149 242 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 242 M C 2.239 178.741 176.300 0.336 0.000 1.064 242 M CA 1.681 57.206 55.300 0.375 0.000 1.102 242 M CB -1.307 31.465 32.600 0.287 0.000 1.369 242 M HN 0.323 nan 8.290 nan 0.000 0.408 243 A N -0.602 122.340 122.820 0.202 0.000 2.178 243 A HA 0.023 4.343 4.320 -0.000 0.000 0.211 243 A C 1.889 179.511 177.584 0.065 0.000 1.157 243 A CA 1.431 53.530 52.037 0.103 0.000 0.780 243 A CB -0.597 18.451 19.000 0.080 0.000 0.828 243 A HN 0.573 nan 8.150 nan 0.000 0.476 244 T N -3.308 111.319 114.554 0.121 0.000 3.084 244 T HA 0.340 4.690 4.350 -0.000 0.000 0.270 244 T C 0.236 175.010 174.700 0.124 0.000 1.008 244 T CA -0.253 61.900 62.100 0.089 0.000 0.900 244 T CB -0.697 68.223 68.868 0.086 0.000 1.084 244 T HN 0.467 nan 8.240 nan 0.000 0.538 245 Y N 1.172 121.492 120.300 0.034 0.000 2.432 245 Y HA 0.843 5.393 4.550 -0.000 0.000 0.322 245 Y C -0.262 175.651 175.900 0.023 0.000 1.246 245 Y CA -1.346 56.771 58.100 0.029 0.000 1.268 245 Y CB 1.230 39.711 38.460 0.034 0.000 1.276 245 Y HN -0.089 nan 8.280 nan 0.000 0.499 246 K N 0.196 120.641 120.400 0.075 0.000 2.430 246 K HA 0.717 5.037 4.320 -0.000 0.000 0.268 246 K C -0.526 176.123 176.600 0.082 0.000 1.043 246 K CA -0.393 55.865 56.287 -0.047 0.000 0.899 246 K CB 1.398 33.880 32.500 -0.030 0.000 1.472 246 K HN 1.117 nan 8.250 nan 0.000 0.451 247 E N 0.000 120.216 120.200 0.027 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 247 E CA 0.000 56.430 56.400 0.050 0.000 0.976 247 E CB 0.000 29.734 29.700 0.057 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440