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 3gyf_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.064 176.094 -0.049 0.000 1.182 1 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 1 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 2 G N 2.360 111.124 108.800 -0.059 0.000 2.773 2 G HA2 0.669 4.703 3.960 0.123 0.000 0.186 2 G HA3 0.669 4.703 3.960 0.123 0.000 0.186 2 G C 0.401 175.253 174.900 -0.080 0.000 1.411 2 G CA 0.100 45.168 45.100 -0.053 0.000 1.054 2 G HN 1.115 nan 8.290 nan 0.000 0.579 3 S N -1.080 114.557 115.700 -0.104 0.000 2.580 3 S HA 0.303 4.847 4.470 0.123 0.000 0.266 3 S C -0.324 174.125 174.600 -0.252 0.000 1.354 3 S CA -0.290 57.810 58.200 -0.166 0.000 1.008 3 S CB 1.122 64.209 63.200 -0.189 0.000 0.898 3 S HN 0.603 nan 8.310 nan 0.000 0.555 4 L N 2.225 123.291 121.223 -0.261 0.000 2.287 4 L HA 0.554 4.967 4.340 0.123 0.000 0.287 4 L C -0.997 175.715 176.870 -0.263 0.000 1.022 4 L CA -0.197 54.499 54.840 -0.239 0.000 0.814 4 L CB 0.616 42.598 42.059 -0.128 0.000 1.217 4 L HN 0.738 nan 8.230 nan 0.000 0.420 5 N N 3.818 122.315 118.700 -0.339 0.000 2.260 5 N HA 0.447 5.260 4.740 0.123 0.000 0.293 5 N C -1.522 173.994 175.510 0.011 0.000 1.058 5 N CA -0.408 52.441 53.050 -0.336 0.000 0.824 5 N CB 1.980 39.709 38.487 -1.264 0.000 1.551 5 N HN 0.465 nan 8.380 nan 0.000 0.475 6 C N 1.633 121.096 119.300 0.272 0.000 2.376 6 C HA 0.641 5.175 4.460 0.123 0.000 0.335 6 C C 0.551 175.898 174.990 0.595 0.000 1.229 6 C CA -0.711 58.588 59.018 0.469 0.000 1.867 6 C CB 0.166 28.188 27.740 0.470 0.000 2.319 6 C HN 0.678 nan 8.230 nan 0.000 0.515 7 I N 2.917 123.873 120.570 0.642 0.000 2.498 7 I HA 0.807 5.051 4.170 0.123 0.000 0.290 7 I C -1.075 175.279 176.117 0.395 0.000 1.032 7 I CA -0.150 61.466 61.300 0.527 0.000 1.073 7 I CB 1.267 39.519 38.000 0.419 0.000 1.251 7 I HN 0.509 nan 8.210 nan 0.000 0.426 8 V N 6.473 126.478 119.914 0.151 0.000 3.147 8 V HA 0.905 5.099 4.120 0.123 0.000 0.306 8 V C -1.241 174.845 176.094 -0.014 0.000 1.209 8 V CA -0.231 62.048 62.300 -0.035 0.000 1.023 8 V CB 2.232 33.636 31.823 -0.697 0.000 1.059 8 V HN 0.875 nan 8.190 nan 0.000 0.435 9 A N 3.446 126.296 122.820 0.052 0.000 2.355 9 A HA 0.924 5.317 4.320 0.123 0.000 0.317 9 A C -1.267 176.394 177.584 0.130 0.000 1.094 9 A CA -0.456 51.597 52.037 0.027 0.000 0.764 9 A CB 1.790 20.833 19.000 0.072 0.000 1.230 9 A HN 1.664 nan 8.150 nan 0.000 0.448 10 V N 2.631 122.520 119.914 -0.041 0.000 2.817 10 V HA 0.625 4.819 4.120 0.123 0.000 0.303 10 V C 0.174 176.300 176.094 0.052 0.000 1.151 10 V CA 0.113 62.480 62.300 0.113 0.000 0.929 10 V CB 2.265 34.075 31.823 -0.022 0.000 1.030 10 V HN 1.545 nan 8.190 nan 0.000 0.427 11 S N 4.208 120.083 115.700 0.292 0.000 2.634 11 S HA 0.197 4.741 4.470 0.123 0.000 0.261 11 S C 0.954 175.683 174.600 0.216 0.000 1.271 11 S CA 0.563 58.946 58.200 0.304 0.000 0.985 11 S CB 1.051 64.624 63.200 0.622 0.000 0.968 11 S HN 0.972 nan 8.310 nan 0.000 0.568 12 Q N 0.846 120.754 119.800 0.180 0.000 2.291 12 Q HA -0.138 4.276 4.340 0.123 0.000 0.205 12 Q C 1.035 177.114 176.000 0.132 0.000 0.970 12 Q CA 1.394 57.264 55.803 0.112 0.000 0.876 12 Q CB -0.325 28.454 28.738 0.067 0.000 0.935 12 Q HN 0.877 nan 8.270 nan 0.000 0.455 13 N N -0.170 118.640 118.700 0.184 0.000 2.322 13 N HA -0.035 4.779 4.740 0.123 0.000 0.216 13 N C -0.129 175.544 175.510 0.273 0.000 1.144 13 N CA 0.247 53.410 53.050 0.188 0.000 0.830 13 N CB 0.340 38.939 38.487 0.186 0.000 1.034 13 N HN 0.196 nan 8.380 nan 0.000 0.484 14 M N -1.925 117.845 119.600 0.283 0.000 2.899 14 M HA -0.119 4.435 4.480 0.123 0.000 0.195 14 M C 0.440 177.049 176.300 0.514 0.000 0.603 14 M CA 0.647 56.160 55.300 0.354 0.000 0.712 14 M CB -2.531 30.249 32.600 0.299 0.000 2.569 14 M HN 0.336 nan 8.290 nan 0.000 0.406 15 G N 1.239 110.319 108.800 0.466 0.000 2.390 15 G HA2 0.551 4.585 3.960 0.123 0.000 0.270 15 G HA3 0.551 4.585 3.960 0.123 0.000 0.270 15 G C 1.058 176.081 174.900 0.204 0.000 1.211 15 G CA -0.094 45.157 45.100 0.252 0.000 0.842 15 G HN 0.716 nan 8.290 nan 0.000 0.519 16 I N 0.060 120.630 120.570 0.001 0.000 4.323 16 I HA 0.527 4.771 4.170 0.123 0.000 0.328 16 I C 0.710 176.699 176.117 -0.213 0.000 1.310 16 I CA -0.190 61.121 61.300 0.018 0.000 1.186 16 I CB 0.916 39.023 38.000 0.177 0.000 1.130 16 I HN 0.518 nan 8.210 nan 0.000 0.411 17 G N 1.291 109.915 108.800 -0.294 0.000 2.704 17 G HA2 0.603 4.637 3.960 0.123 0.000 0.293 17 G HA3 0.603 4.637 3.960 0.123 0.000 0.293 17 G C -2.051 172.674 174.900 -0.292 0.000 1.421 17 G CA -0.573 44.347 45.100 -0.299 0.000 0.870 17 G HN 0.025 nan 8.290 nan 0.000 0.492 18 K N 0.918 121.171 120.400 -0.245 0.000 2.652 18 K HA 0.431 4.825 4.320 0.123 0.000 0.249 18 K C 0.216 176.740 176.600 -0.127 0.000 0.986 18 K CA -0.717 55.467 56.287 -0.172 0.000 0.867 18 K CB 0.288 32.693 32.500 -0.158 0.000 1.201 18 K HN 0.398 nan 8.250 nan 0.000 0.450 19 N N 3.257 121.904 118.700 -0.088 0.000 2.727 19 N HA -0.197 4.617 4.740 0.123 0.000 0.249 19 N C 0.413 175.883 175.510 -0.066 0.000 1.048 19 N CA 1.845 54.857 53.050 -0.063 0.000 0.714 19 N CB -1.203 37.253 38.487 -0.052 0.000 0.959 19 N HN 1.144 nan 8.380 nan 0.000 0.544 20 G N -1.392 107.365 108.800 -0.072 0.000 2.148 20 G HA2 -0.291 3.743 3.960 0.123 0.000 0.254 20 G HA3 -0.291 3.743 3.960 0.123 0.000 0.254 20 G C -0.309 174.543 174.900 -0.080 0.000 0.981 20 G CA 0.593 45.659 45.100 -0.056 0.000 0.670 20 G HN 0.658 nan 8.290 nan 0.000 0.528 21 D N -1.107 119.218 120.400 -0.125 0.000 2.636 21 D HA 0.565 5.279 4.640 0.123 0.000 0.275 21 D C 0.567 176.703 176.300 -0.273 0.000 1.130 21 D CA -0.711 53.192 54.000 -0.162 0.000 1.031 21 D CB 1.387 42.100 40.800 -0.144 0.000 1.451 21 D HN 0.078 nan 8.370 nan 0.000 0.505 22 L N 1.251 122.250 121.223 -0.374 0.000 2.452 22 L HA 0.190 4.604 4.340 0.123 0.000 0.267 22 L C -1.441 174.872 176.870 -0.929 0.000 1.188 22 L CA -1.235 53.154 54.840 -0.752 0.000 0.821 22 L CB 0.482 42.026 42.059 -0.859 0.000 1.102 22 L HN 0.284 nan 8.230 nan 0.000 0.470 23 P HA -0.020 nan 4.420 nan 0.000 0.236 23 P C -0.978 175.950 177.300 -0.620 0.000 1.177 23 P CA 0.464 63.135 63.100 -0.715 0.000 0.773 23 P CB 0.187 31.614 31.700 -0.454 0.000 0.878 24 W N -0.929 120.030 121.300 -0.568 0.000 2.655 24 W HA 0.675 5.406 4.660 0.117 0.000 0.358 24 W C -2.593 173.716 176.519 -0.350 0.000 1.100 24 W CA -3.094 53.771 57.345 -0.800 0.000 1.195 24 W CB -1.390 27.297 29.460 -1.288 0.000 1.403 24 W HN -0.354 nan 8.180 nan 0.000 0.589 25 P HA 0.150 nan 4.420 nan 0.000 0.271 25 P C -2.306 175.005 177.300 0.018 0.000 1.244 25 P CA -0.980 62.129 63.100 0.015 0.000 0.793 25 P CB -0.412 31.321 31.700 0.055 0.000 0.984 26 P HA 0.126 nan 4.420 nan 0.000 0.264 26 P C -0.634 176.561 177.300 -0.175 0.000 1.193 26 P CA 0.657 63.635 63.100 -0.202 0.000 0.763 26 P CB 0.184 31.751 31.700 -0.221 0.000 0.810 27 L N 3.983 125.040 121.223 -0.278 0.000 2.408 27 L HA 0.372 4.786 4.340 0.123 0.000 0.257 27 L C 1.825 178.567 176.870 -0.213 0.000 1.053 27 L CA -0.503 54.234 54.840 -0.171 0.000 0.922 27 L CB 0.750 42.703 42.059 -0.177 0.000 1.261 27 L HN 0.402 nan 8.230 nan 0.000 0.458 28 R N 1.548 121.961 120.500 -0.145 0.000 2.113 28 R HA -0.225 4.189 4.340 0.123 0.000 0.244 28 R C 1.523 177.876 176.300 0.088 0.000 1.142 28 R CA 2.231 58.300 56.100 -0.052 0.000 0.953 28 R CB 0.159 30.458 30.300 -0.002 0.000 0.860 28 R HN 0.587 nan 8.270 nan 0.000 0.438 29 N N 0.479 119.257 118.700 0.130 0.000 2.244 29 N HA -0.158 4.656 4.740 0.123 0.000 0.183 29 N C 1.552 177.250 175.510 0.314 0.000 1.016 29 N CA 0.914 54.102 53.050 0.230 0.000 0.866 29 N CB -0.260 38.385 38.487 0.263 0.000 0.980 29 N HN 0.331 nan 8.380 nan 0.000 0.430 30 E N 0.347 120.677 120.200 0.216 0.000 2.051 30 E HA -0.096 4.328 4.350 0.123 0.000 0.192 30 E C 1.594 178.446 176.600 0.421 0.000 0.991 30 E CA 0.657 57.181 56.400 0.205 0.000 0.799 30 E CB -0.168 29.433 29.700 -0.166 0.000 0.748 30 E HN 0.163 nan 8.360 nan 0.000 0.449 31 F N 1.418 121.438 119.950 0.117 0.000 2.120 31 F HA -0.167 4.460 4.527 0.166 0.000 0.300 31 F C 2.546 178.449 175.800 0.172 0.000 1.095 31 F CA 1.090 59.163 58.000 0.122 0.000 1.249 31 F CB -0.811 38.224 39.000 0.058 0.000 0.995 31 F HN 0.044 nan 8.300 nan 0.000 0.480 32 R N -1.334 119.369 120.500 0.339 0.000 2.096 32 R HA -0.229 4.185 4.340 0.123 0.000 0.235 32 R C 2.192 178.579 176.300 0.145 0.000 1.127 32 R CA 1.711 57.932 56.100 0.202 0.000 0.968 32 R CB -0.986 29.413 30.300 0.164 0.000 0.861 32 R HN 0.373 nan 8.270 nan 0.000 0.440 33 Y N 0.682 121.020 120.300 0.063 0.000 2.114 33 Y HA -0.303 4.320 4.550 0.123 0.000 0.284 33 Y C 2.174 177.994 175.900 -0.134 0.000 1.143 33 Y CA 1.687 59.723 58.100 -0.108 0.000 1.135 33 Y CB -0.455 37.865 38.460 -0.234 0.000 0.980 33 Y HN -0.009 nan 8.280 nan 0.000 0.499 34 F N 1.403 121.272 119.950 -0.135 0.000 2.087 34 F HA -0.360 4.207 4.527 0.066 0.000 0.299 34 F C 2.627 178.167 175.800 -0.435 0.000 1.100 34 F CA 2.510 60.320 58.000 -0.318 0.000 1.226 34 F CB -0.759 38.151 39.000 -0.151 0.000 0.983 34 F HN 0.201 nan 8.300 nan 0.000 0.479 35 Q N 0.819 120.479 119.800 -0.232 0.000 2.084 35 Q HA -0.241 4.173 4.340 0.123 0.000 0.202 35 Q C 2.503 178.236 176.000 -0.445 0.000 0.978 35 Q CA 1.909 57.511 55.803 -0.335 0.000 0.844 35 Q CB -0.449 28.244 28.738 -0.075 0.000 0.898 35 Q HN 0.551 nan 8.270 nan 0.000 0.426 36 R N -0.737 119.532 120.500 -0.385 0.000 2.066 36 R HA -0.073 4.341 4.340 0.123 0.000 0.232 36 R C 2.399 178.385 176.300 -0.523 0.000 1.131 36 R CA 1.496 57.383 56.100 -0.355 0.000 0.955 36 R CB -0.057 30.084 30.300 -0.265 0.000 0.851 36 R HN 0.204 nan 8.270 nan 0.000 0.432 37 M N 0.309 119.427 119.600 -0.804 0.000 2.132 37 M HA -0.099 4.455 4.480 0.123 0.000 0.263 37 M C 2.329 177.883 176.300 -1.244 0.000 1.065 37 M CA 2.243 56.945 55.300 -0.997 0.000 1.122 37 M CB -1.160 30.631 32.600 -1.349 0.000 1.365 37 M HN 0.330 nan 8.290 nan 0.000 0.411 38 T N -3.373 110.295 114.554 -1.477 0.000 2.985 38 T HA -0.001 4.422 4.350 0.123 0.000 0.266 38 T C 1.650 175.889 174.700 -0.768 0.000 1.076 38 T CA 1.476 62.604 62.100 -1.621 0.000 1.135 38 T CB -0.543 67.382 68.868 -1.570 0.000 0.890 38 T HN 0.277 nan 8.240 nan 0.000 0.480 39 T N 1.738 115.960 114.554 -0.553 0.000 3.044 39 T HA 0.114 4.538 4.350 0.123 0.000 0.255 39 T C 0.784 175.367 174.700 -0.194 0.000 1.073 39 T CA 0.403 62.325 62.100 -0.297 0.000 1.125 39 T CB -0.185 68.540 68.868 -0.239 0.000 0.908 39 T HN 0.403 nan 8.240 nan 0.000 0.480 40 T N 2.848 117.276 114.554 -0.210 0.000 2.814 40 T HA 0.395 4.819 4.350 0.123 0.000 0.297 40 T C -0.089 174.589 174.700 -0.036 0.000 0.956 40 T CA -0.145 61.891 62.100 -0.108 0.000 1.123 40 T CB 0.863 69.667 68.868 -0.106 0.000 0.902 40 T HN 0.147 nan 8.240 nan 0.000 0.528 41 S N 1.406 117.095 115.700 -0.019 0.000 2.521 41 S HA 0.397 4.940 4.470 0.123 0.000 0.295 41 S C 1.210 175.811 174.600 0.001 0.000 1.098 41 S CA -0.666 57.538 58.200 0.008 0.000 0.999 41 S CB 1.223 64.426 63.200 0.005 0.000 1.034 41 S HN 0.690 nan 8.310 nan 0.000 0.483 42 S N 2.927 118.633 115.700 0.010 0.000 2.561 42 S HA 0.121 4.665 4.470 0.123 0.000 0.225 42 S C 0.396 174.997 174.600 0.002 0.000 0.977 42 S CA -0.025 58.178 58.200 0.006 0.000 0.926 42 S CB -0.299 62.908 63.200 0.011 0.000 0.769 42 S HN 0.514 nan 8.310 nan 0.000 0.533 43 V N 4.564 124.480 119.914 0.002 0.000 2.364 43 V HA 0.266 4.460 4.120 0.123 0.000 0.272 43 V C 0.459 176.550 176.094 -0.004 0.000 1.036 43 V CA -1.019 61.280 62.300 -0.001 0.000 0.880 43 V CB 0.912 32.735 31.823 -0.000 0.000 0.991 43 V HN 0.521 nan 8.190 nan 0.000 0.460 44 E N 4.264 124.461 120.200 -0.005 0.000 2.413 44 E HA 0.215 4.639 4.350 0.123 0.000 0.263 44 E C 1.036 177.632 176.600 -0.007 0.000 1.015 44 E CA 0.565 56.961 56.400 -0.006 0.000 0.916 44 E CB 0.876 30.573 29.700 -0.006 0.000 0.947 44 E HN 1.010 nan 8.360 nan 0.000 0.440 45 G N 3.125 111.920 108.800 -0.008 0.000 2.284 45 G HA2 -0.275 3.759 3.960 0.123 0.000 0.247 45 G HA3 -0.275 3.759 3.960 0.123 0.000 0.247 45 G C 0.225 175.120 174.900 -0.008 0.000 1.012 45 G CA 0.596 45.691 45.100 -0.007 0.000 0.618 45 G HN 0.551 nan 8.290 nan 0.000 0.521 46 K N 0.444 120.839 120.400 -0.008 0.000 2.090 46 K HA 0.616 5.010 4.320 0.123 0.000 0.249 46 K C 0.218 176.812 176.600 -0.010 0.000 0.995 46 K CA -0.304 55.977 56.287 -0.009 0.000 0.914 46 K CB 1.018 33.513 32.500 -0.008 0.000 1.057 46 K HN 0.416 nan 8.250 nan 0.000 0.462 47 Q N 0.654 120.448 119.800 -0.010 0.000 2.433 47 Q HA 0.312 4.726 4.340 0.123 0.000 0.279 47 Q C -0.863 175.137 176.000 -0.000 0.000 1.105 47 Q CA -1.015 54.783 55.803 -0.009 0.000 0.815 47 Q CB 1.817 30.550 28.738 -0.008 0.000 1.403 47 Q HN 0.400 nan 8.270 nan 0.000 0.435 48 N N 0.746 119.454 118.700 0.012 0.000 2.493 48 N HA 0.354 5.167 4.740 0.123 0.000 0.275 48 N C -1.221 174.317 175.510 0.047 0.000 1.186 48 N CA -0.449 52.638 53.050 0.061 0.000 0.978 48 N CB 0.735 39.312 38.487 0.150 0.000 1.184 48 N HN 0.349 nan 8.380 nan 0.000 0.487 49 L N 1.504 122.763 121.223 0.060 0.000 2.282 49 L HA 0.448 4.862 4.340 0.123 0.000 0.288 49 L C -0.738 176.190 176.870 0.096 0.000 1.033 49 L CA -0.813 54.043 54.840 0.027 0.000 0.807 49 L CB 1.083 43.117 42.059 -0.042 0.000 1.209 49 L HN 0.340 nan 8.230 nan 0.000 0.423 50 V N 3.940 123.906 119.914 0.086 0.000 2.384 50 V HA 0.611 4.805 4.120 0.123 0.000 0.287 50 V C -0.082 176.077 176.094 0.109 0.000 1.020 50 V CA -0.603 61.773 62.300 0.127 0.000 0.850 50 V CB 1.096 32.982 31.823 0.105 0.000 0.987 50 V HN 0.665 nan 8.190 nan 0.000 0.436 51 I N 6.866 127.503 120.570 0.111 0.000 2.412 51 I HA 0.701 4.945 4.170 0.123 0.000 0.296 51 I C 0.056 176.218 176.117 0.075 0.000 0.987 51 I CA -0.547 60.796 61.300 0.071 0.000 1.180 51 I CB 1.874 39.904 38.000 0.049 0.000 1.340 51 I HN 0.883 nan 8.210 nan 0.000 0.455 52 M N 3.936 123.569 119.600 0.055 0.000 2.578 52 M HA 0.672 5.225 4.480 0.123 0.000 0.276 52 M C -0.586 175.729 176.300 0.024 0.000 1.245 52 M CA -0.698 54.625 55.300 0.039 0.000 0.871 52 M CB 1.832 34.488 32.600 0.094 0.000 1.722 52 M HN 0.486 nan 8.290 nan 0.000 0.473 53 G N 0.995 109.798 108.800 0.005 0.000 2.651 53 G HA2 0.246 4.280 3.960 0.123 0.000 0.260 53 G HA3 0.246 4.280 3.960 0.123 0.000 0.260 53 G C 0.119 175.066 174.900 0.078 0.000 1.216 53 G CA -0.439 44.677 45.100 0.027 0.000 0.913 53 G HN 1.008 nan 8.290 nan 0.000 0.535 54 K N -0.290 120.169 120.400 0.099 0.000 2.057 54 K HA -0.067 4.327 4.320 0.123 0.000 0.206 54 K C 2.380 179.168 176.600 0.313 0.000 1.050 54 K CA 1.302 57.700 56.287 0.185 0.000 0.935 54 K CB -0.143 32.472 32.500 0.192 0.000 0.715 54 K HN 0.456 nan 8.250 nan 0.000 0.439 55 K N -0.354 120.178 120.400 0.221 0.000 2.097 55 K HA -0.082 4.312 4.320 0.123 0.000 0.206 55 K C 2.048 178.742 176.600 0.158 0.000 1.049 55 K CA 1.734 58.147 56.287 0.209 0.000 0.933 55 K CB -0.112 32.452 32.500 0.107 0.000 0.717 55 K HN 0.128 nan 8.250 nan 0.000 0.442 56 T N 0.846 115.461 114.554 0.102 0.000 2.746 56 T HA -0.194 4.230 4.350 0.123 0.000 0.267 56 T C 1.196 175.927 174.700 0.052 0.000 1.039 56 T CA 1.078 63.206 62.100 0.047 0.000 1.142 56 T CB -0.264 68.614 68.868 0.016 0.000 0.866 56 T HN 0.468 nan 8.240 nan 0.000 0.444 57 W N 1.122 122.355 121.300 -0.111 0.000 2.335 57 W HA -0.178 4.460 4.660 -0.037 0.000 0.311 57 W C 1.434 177.786 176.519 -0.279 0.000 1.213 57 W CA 1.018 58.215 57.345 -0.246 0.000 1.274 57 W CB -0.635 28.582 29.460 -0.405 0.000 1.148 57 W HN 0.296 nan 8.180 nan 0.000 0.498 58 F N 1.601 121.584 119.950 0.055 0.000 2.558 58 F HA -0.166 4.462 4.527 0.168 0.000 0.298 58 F C 2.896 178.618 175.800 -0.130 0.000 1.119 58 F CA 1.553 59.513 58.000 -0.067 0.000 1.451 58 F CB -0.553 38.487 39.000 0.066 0.000 1.091 58 F HN -0.130 nan 8.300 nan 0.000 0.563 59 S N 0.261 115.972 115.700 0.019 0.000 2.481 59 S HA -0.040 4.504 4.470 0.123 0.000 0.231 59 S C 0.716 175.237 174.600 -0.131 0.000 0.996 59 S CA 0.172 58.342 58.200 -0.049 0.000 0.942 59 S CB -0.910 62.256 63.200 -0.056 0.000 0.768 59 S HN 0.221 nan 8.310 nan 0.000 0.520 60 I N 2.963 123.391 120.570 -0.236 0.000 2.496 60 I HA 0.281 4.525 4.170 0.123 0.000 0.285 60 I C -2.384 173.580 176.117 -0.255 0.000 1.080 60 I CA -2.511 58.617 61.300 -0.287 0.000 1.404 60 I CB 0.480 38.230 38.000 -0.417 0.000 1.403 60 I HN 0.003 nan 8.210 nan 0.000 0.539 61 P HA -0.023 nan 4.420 nan 0.000 0.265 61 P C 0.565 177.769 177.300 -0.160 0.000 1.193 61 P CA 0.049 63.078 63.100 -0.118 0.000 0.765 61 P CB 0.590 32.255 31.700 -0.057 0.000 0.823 62 E N 3.230 123.354 120.200 -0.126 0.000 2.130 62 E HA -0.278 4.146 4.350 0.123 0.000 0.196 62 E C 1.600 178.137 176.600 -0.104 0.000 0.998 62 E CA 1.434 57.757 56.400 -0.128 0.000 0.806 62 E CB 0.036 29.700 29.700 -0.059 0.000 0.738 62 E HN 0.485 nan 8.360 nan 0.000 0.459 63 K N -0.122 120.237 120.400 -0.068 0.000 2.281 63 K HA -0.117 4.276 4.320 0.123 0.000 0.203 63 K C 1.068 177.633 176.600 -0.058 0.000 1.046 63 K CA 1.396 57.656 56.287 -0.046 0.000 0.938 63 K CB 0.001 32.487 32.500 -0.024 0.000 0.737 63 K HN -0.006 nan 8.250 nan 0.000 0.458 64 N N 0.665 119.307 118.700 -0.097 0.000 2.214 64 N HA 0.084 4.898 4.740 0.123 0.000 0.214 64 N C -0.623 174.787 175.510 -0.167 0.000 1.132 64 N CA 0.015 53.002 53.050 -0.105 0.000 0.856 64 N CB 0.625 39.044 38.487 -0.113 0.000 1.020 64 N HN 0.176 nan 8.380 nan 0.000 0.509 65 R N 1.620 121.989 120.500 -0.219 0.000 2.445 65 R HA 0.390 4.803 4.340 0.123 0.000 0.308 65 R C -2.202 174.051 176.300 -0.078 0.000 0.961 65 R CA -1.363 54.537 56.100 -0.334 0.000 0.862 65 R CB 1.520 31.418 30.300 -0.669 0.000 1.144 65 R HN 0.030 nan 8.270 nan 0.000 0.447 66 P HA 0.058 nan 4.420 nan 0.000 0.272 66 P C -0.278 177.056 177.300 0.057 0.000 1.240 66 P CA -0.357 62.854 63.100 0.185 0.000 0.791 66 P CB 0.750 32.672 31.700 0.371 0.000 0.978 67 L N 0.639 121.903 121.223 0.067 0.000 2.534 67 L HA 0.078 4.491 4.340 0.123 0.000 0.271 67 L C 1.173 178.057 176.870 0.024 0.000 1.178 67 L CA -0.282 54.571 54.840 0.021 0.000 0.907 67 L CB -0.382 41.701 42.059 0.041 0.000 1.164 67 L HN 0.364 nan 8.230 nan 0.000 0.482 68 K N 2.773 123.173 120.400 -0.001 0.000 2.451 68 K HA 0.209 4.603 4.320 0.123 0.000 0.280 68 K C 0.975 177.563 176.600 -0.020 0.000 1.020 68 K CA 1.036 57.322 56.287 -0.002 0.000 1.008 68 K CB 0.388 32.882 32.500 -0.010 0.000 0.917 68 K HN 0.712 nan 8.250 nan 0.000 0.478 69 G N 3.055 111.849 108.800 -0.010 0.000 2.159 69 G HA2 -0.298 3.735 3.960 0.123 0.000 0.256 69 G HA3 -0.298 3.735 3.960 0.123 0.000 0.256 69 G C -0.141 174.740 174.900 -0.031 0.000 0.977 69 G CA 0.508 45.593 45.100 -0.025 0.000 0.652 69 G HN 0.600 nan 8.290 nan 0.000 0.531 70 R N -1.015 119.477 120.500 -0.014 0.000 2.807 70 R HA 0.718 5.131 4.340 0.123 0.000 0.276 70 R C -0.106 176.220 176.300 0.043 0.000 0.979 70 R CA -0.999 55.097 56.100 -0.006 0.000 0.928 70 R CB 1.523 31.801 30.300 -0.036 0.000 1.191 70 R HN 0.164 nan 8.270 nan 0.000 0.471 71 I N 1.819 122.416 120.570 0.045 0.000 2.371 71 I HA 0.166 4.409 4.170 0.123 0.000 0.290 71 I C -0.095 176.087 176.117 0.109 0.000 1.028 71 I CA -0.058 61.293 61.300 0.085 0.000 1.345 71 I CB 0.823 38.835 38.000 0.021 0.000 1.407 71 I HN 0.371 nan 8.210 nan 0.000 0.501 72 N N 7.560 126.376 118.700 0.193 0.000 2.430 72 N HA 0.565 5.379 4.740 0.123 0.000 0.292 72 N C -1.189 174.420 175.510 0.165 0.000 1.051 72 N CA -0.630 52.532 53.050 0.187 0.000 0.917 72 N CB 2.645 41.300 38.487 0.280 0.000 1.164 72 N HN 0.395 nan 8.380 nan 0.000 0.484 73 L N 2.369 123.650 121.223 0.096 0.000 2.410 73 L HA 0.526 4.940 4.340 0.123 0.000 0.270 73 L C -1.397 175.472 176.870 -0.001 0.000 0.983 73 L CA -0.713 54.165 54.840 0.064 0.000 0.822 73 L CB 1.746 43.821 42.059 0.028 0.000 1.285 73 L HN 0.175 nan 8.230 nan 0.000 0.409 74 V N 5.518 125.383 119.914 -0.081 0.000 2.483 74 V HA 0.412 4.606 4.120 0.123 0.000 0.295 74 V C 0.073 176.130 176.094 -0.061 0.000 1.035 74 V CA -0.572 61.657 62.300 -0.119 0.000 0.896 74 V CB 1.766 33.388 31.823 -0.335 0.000 0.986 74 V HN 0.600 nan 8.190 nan 0.000 0.447 75 L N 3.996 125.204 121.223 -0.025 0.000 2.276 75 L HA 0.684 5.098 4.340 0.123 0.000 0.286 75 L C 0.158 177.027 176.870 -0.002 0.000 1.061 75 L CA 0.231 55.067 54.840 -0.007 0.000 0.807 75 L CB 1.465 43.529 42.059 0.008 0.000 1.177 75 L HN 0.744 nan 8.230 nan 0.000 0.429 76 S N 2.572 118.271 115.700 -0.001 0.000 2.543 76 S HA 0.347 4.891 4.470 0.123 0.000 0.273 76 S C 0.193 174.798 174.600 0.009 0.000 1.152 76 S CA -0.792 57.414 58.200 0.009 0.000 0.910 76 S CB 1.598 64.803 63.200 0.008 0.000 1.105 76 S HN 0.712 nan 8.310 nan 0.000 0.465 77 R N 1.811 122.320 120.500 0.014 0.000 2.313 77 R HA 0.157 4.571 4.340 0.123 0.000 0.199 77 R C 0.807 177.113 176.300 0.009 0.000 0.958 77 R CA 0.803 56.910 56.100 0.012 0.000 1.047 77 R CB 0.171 30.479 30.300 0.014 0.000 0.955 77 R HN 0.714 nan 8.270 nan 0.000 0.481 78 E N -0.204 120.002 120.200 0.010 0.000 2.399 78 E HA 0.129 4.552 4.350 0.123 0.000 0.206 78 E C 0.019 176.621 176.600 0.004 0.000 0.812 78 E CA -0.229 56.175 56.400 0.008 0.000 1.138 78 E CB 0.339 30.045 29.700 0.011 0.000 1.140 78 E HN 0.073 nan 8.360 nan 0.000 0.536 79 L N 2.699 123.924 121.223 0.004 0.000 2.485 79 L HA 0.029 4.443 4.340 0.123 0.000 0.275 79 L C 1.358 178.219 176.870 -0.015 0.000 1.207 79 L CA -0.071 54.767 54.840 -0.002 0.000 0.855 79 L CB 0.368 42.423 42.059 -0.006 0.000 1.114 79 L HN -0.010 nan 8.230 nan 0.000 0.485 80 K N 1.966 122.356 120.400 -0.017 0.000 2.314 80 K HA 0.042 4.436 4.320 0.123 0.000 0.198 80 K C 0.245 176.824 176.600 -0.035 0.000 1.045 80 K CA 0.648 56.922 56.287 -0.021 0.000 0.988 80 K CB 0.207 32.697 32.500 -0.017 0.000 0.783 80 K HN 0.763 nan 8.250 nan 0.000 0.484 81 E N 0.080 120.251 120.200 -0.049 0.000 2.446 81 E HA 0.416 4.839 4.350 0.123 0.000 0.276 81 E C -3.016 173.517 176.600 -0.111 0.000 0.969 81 E CA -2.510 53.844 56.400 -0.077 0.000 0.800 81 E CB 1.308 30.963 29.700 -0.076 0.000 1.341 81 E HN -0.301 nan 8.360 nan 0.000 0.460 82 P HA 0.157 nan 4.420 nan 0.000 0.269 82 P C -2.379 174.758 177.300 -0.272 0.000 1.209 82 P CA -0.818 62.124 63.100 -0.262 0.000 0.776 82 P CB -0.234 31.276 31.700 -0.316 0.000 0.876 83 P HA 0.024 nan 4.420 nan 0.000 0.270 83 P C -0.450 176.756 177.300 -0.156 0.000 1.223 83 P CA -0.240 62.725 63.100 -0.226 0.000 0.785 83 P CB 0.217 31.689 31.700 -0.381 0.000 0.923 84 Q N 0.996 120.821 119.800 0.041 0.000 2.478 84 Q HA 0.138 4.551 4.340 0.123 0.000 0.323 84 Q C 0.873 176.960 176.000 0.145 0.000 1.087 84 Q CA 1.275 57.112 55.803 0.058 0.000 1.056 84 Q CB -0.965 27.838 28.738 0.108 0.000 1.018 84 Q HN 0.843 nan 8.270 nan 0.000 0.387 85 G N 1.967 110.771 108.800 0.006 0.000 2.259 85 G HA2 -0.211 3.823 3.960 0.123 0.000 0.217 85 G HA3 -0.211 3.823 3.960 0.123 0.000 0.217 85 G C 0.099 175.025 174.900 0.042 0.000 1.001 85 G CA -0.139 45.036 45.100 0.125 0.000 0.627 85 G HN 1.135 nan 8.290 nan 0.000 0.501 86 A N -0.697 121.971 122.820 -0.253 0.000 2.279 86 A HA 0.820 5.214 4.320 0.123 0.000 0.303 86 A C 0.366 177.608 177.584 -0.571 0.000 1.108 86 A CA 0.588 52.341 52.037 -0.473 0.000 0.830 86 A CB 0.651 19.038 19.000 -1.022 0.000 1.106 86 A HN 0.562 nan 8.150 nan 0.000 0.493 87 H N -1.156 117.774 119.070 -0.233 0.000 3.440 87 H HA 0.340 4.967 4.556 0.118 0.000 0.259 87 H C -1.188 173.706 175.328 -0.723 0.000 1.120 87 H CA 0.204 56.017 56.048 -0.392 0.000 1.191 87 H CB 0.591 30.157 29.762 -0.327 0.000 1.537 87 H HN 0.499 nan 8.280 nan 0.000 0.547 88 F N 1.201 121.119 119.950 -0.053 0.000 2.551 88 F HA 0.468 5.061 4.527 0.110 0.000 0.316 88 F C -0.877 174.843 175.800 -0.132 0.000 1.089 88 F CA -1.091 56.867 58.000 -0.070 0.000 0.915 88 F CB 2.647 41.626 39.000 -0.036 0.000 1.186 88 F HN -0.155 nan 8.300 nan 0.000 0.456 89 L N 2.679 123.952 121.223 0.084 0.000 2.476 89 L HA 0.626 5.040 4.340 0.123 0.000 0.269 89 L C -1.299 175.589 176.870 0.030 0.000 0.965 89 L CA -0.085 54.752 54.840 -0.006 0.000 0.845 89 L CB 1.512 43.524 42.059 -0.077 0.000 1.259 89 L HN 0.601 nan 8.230 nan 0.000 0.403 90 S N 4.581 120.292 115.700 0.019 0.000 2.566 90 S HA 0.606 5.150 4.470 0.123 0.000 0.298 90 S C 0.780 175.387 174.600 0.011 0.000 1.083 90 S CA -0.786 57.427 58.200 0.022 0.000 0.978 90 S CB 2.433 65.646 63.200 0.021 0.000 1.073 90 S HN 0.593 nan 8.310 nan 0.000 0.491 91 R N 0.909 121.418 120.500 0.014 0.000 2.275 91 R HA 0.135 4.549 4.340 0.123 0.000 0.199 91 R C 0.458 176.769 176.300 0.019 0.000 0.989 91 R CA 0.284 56.392 56.100 0.013 0.000 1.016 91 R CB -0.183 30.124 30.300 0.012 0.000 0.918 91 R HN 0.719 nan 8.270 nan 0.000 0.473 92 S N -1.327 114.386 115.700 0.023 0.000 2.587 92 S HA 0.150 4.694 4.470 0.123 0.000 0.269 92 S C 0.266 174.889 174.600 0.038 0.000 1.154 92 S CA -0.925 57.295 58.200 0.034 0.000 0.824 92 S CB 1.114 64.337 63.200 0.039 0.000 1.118 92 S HN -0.031 nan 8.310 nan 0.000 0.462 93 L N 1.346 122.608 121.223 0.066 0.000 2.046 93 L HA 0.089 4.502 4.340 0.123 0.000 0.208 93 L C 1.771 178.657 176.870 0.025 0.000 1.077 93 L CA 2.243 57.126 54.840 0.072 0.000 0.747 93 L CB -1.255 40.912 42.059 0.181 0.000 0.896 93 L HN 0.843 nan 8.230 nan 0.000 0.432 94 D N -0.127 120.305 120.400 0.054 0.000 2.104 94 D HA -0.201 4.512 4.640 0.123 0.000 0.194 94 D C 1.807 178.101 176.300 -0.009 0.000 0.994 94 D CA 1.560 55.564 54.000 0.007 0.000 0.830 94 D CB -0.240 40.591 40.800 0.051 0.000 0.959 94 D HN 0.394 nan 8.370 nan 0.000 0.452 95 D N 0.396 120.800 120.400 0.007 0.000 2.092 95 D HA -0.120 4.594 4.640 0.123 0.000 0.193 95 D C 2.040 178.332 176.300 -0.014 0.000 0.994 95 D CA 1.595 55.596 54.000 0.001 0.000 0.828 95 D CB -0.452 40.355 40.800 0.012 0.000 0.963 95 D HN 0.149 nan 8.370 nan 0.000 0.450 96 A N 0.633 123.443 122.820 -0.016 0.000 1.873 96 A HA -0.173 4.220 4.320 0.123 0.000 0.218 96 A C 2.413 179.957 177.584 -0.067 0.000 1.193 96 A CA 1.219 53.233 52.037 -0.039 0.000 0.629 96 A CB -0.952 18.032 19.000 -0.028 0.000 0.826 96 A HN 0.253 nan 8.150 nan 0.000 0.447 97 L N -0.984 120.196 121.223 -0.070 0.000 2.131 97 L HA -0.188 4.225 4.340 0.123 0.000 0.210 97 L C 2.512 179.334 176.870 -0.080 0.000 1.092 97 L CA 1.254 56.038 54.840 -0.093 0.000 0.759 97 L CB -0.415 41.564 42.059 -0.133 0.000 0.903 97 L HN 0.288 nan 8.230 nan 0.000 0.435 98 K N -0.069 120.295 120.400 -0.061 0.000 2.025 98 K HA -0.139 4.255 4.320 0.123 0.000 0.207 98 K C 1.968 178.540 176.600 -0.047 0.000 1.049 98 K CA 0.954 57.214 56.287 -0.045 0.000 0.933 98 K CB -0.893 31.590 32.500 -0.027 0.000 0.714 98 K HN 0.112 nan 8.250 nan 0.000 0.438 99 L N 2.086 123.279 121.223 -0.049 0.000 2.129 99 L HA -0.234 4.180 4.340 0.123 0.000 0.212 99 L C 2.209 179.021 176.870 -0.098 0.000 1.087 99 L CA 2.347 57.152 54.840 -0.058 0.000 0.757 99 L CB -1.190 40.833 42.059 -0.060 0.000 0.896 99 L HN 0.483 nan 8.230 nan 0.000 0.434 100 T N -1.535 112.951 114.554 -0.114 0.000 2.545 100 T HA -0.217 4.207 4.350 0.123 0.000 0.261 100 T C 0.671 175.320 174.700 -0.084 0.000 1.097 100 T CA 0.662 62.689 62.100 -0.123 0.000 1.189 100 T CB -1.271 67.528 68.868 -0.115 0.000 0.863 100 T HN 0.571 nan 8.240 nan 0.000 0.405 101 E N 3.047 123.208 120.200 -0.064 0.000 2.868 101 E HA 0.092 4.516 4.350 0.123 0.000 0.246 101 E C 0.216 176.793 176.600 -0.038 0.000 0.962 101 E CA -0.175 56.198 56.400 -0.045 0.000 0.955 101 E CB -0.401 29.277 29.700 -0.036 0.000 0.903 101 E HN 0.504 nan 8.360 nan 0.000 0.524 102 Q N 2.567 122.349 119.800 -0.031 0.000 2.677 102 Q HA -0.237 4.177 4.340 0.123 0.000 0.344 102 Q C -1.343 174.650 176.000 -0.012 0.000 1.662 102 Q CA 0.819 56.610 55.803 -0.019 0.000 0.468 102 Q CB -0.199 28.533 28.738 -0.010 0.000 1.606 102 Q HN 0.569 nan 8.270 nan 0.000 0.611 103 P HA -0.052 nan 4.420 nan 0.000 0.240 103 P C 0.204 177.512 177.300 0.013 0.000 1.190 103 P CA 1.361 64.467 63.100 0.011 0.000 0.781 103 P CB 0.393 32.105 31.700 0.021 0.000 0.931 104 E N -1.589 118.620 120.200 0.015 0.000 2.626 104 E HA 0.143 4.567 4.350 0.123 0.000 0.194 104 E C 1.640 178.247 176.600 0.011 0.000 0.950 104 E CA -0.035 56.378 56.400 0.023 0.000 1.583 104 E CB -0.063 29.666 29.700 0.049 0.000 1.881 104 E HN 0.013 nan 8.360 nan 0.000 0.979 105 L N 0.990 122.203 121.223 -0.016 0.000 2.156 105 L HA 0.057 4.471 4.340 0.123 0.000 0.208 105 L C 2.334 179.164 176.870 -0.068 0.000 1.095 105 L CA 1.293 56.088 54.840 -0.074 0.000 0.770 105 L CB -0.097 41.841 42.059 -0.201 0.000 0.914 105 L HN 0.114 nan 8.230 nan 0.000 0.439 106 A N 0.489 123.278 122.820 -0.052 0.000 2.168 106 A HA -0.134 4.260 4.320 0.123 0.000 0.215 106 A C 1.527 179.091 177.584 -0.033 0.000 1.152 106 A CA 1.227 53.236 52.037 -0.047 0.000 0.716 106 A CB -0.559 18.416 19.000 -0.041 0.000 0.794 106 A HN 0.641 nan 8.150 nan 0.000 0.465 107 N N -0.974 117.712 118.700 -0.023 0.000 2.268 107 N HA 0.052 4.866 4.740 0.123 0.000 0.204 107 N C 0.637 176.137 175.510 -0.017 0.000 1.124 107 N CA 0.390 53.430 53.050 -0.017 0.000 0.838 107 N CB 0.024 38.505 38.487 -0.010 0.000 0.994 107 N HN 0.441 nan 8.380 nan 0.000 0.489 108 K N -0.640 119.746 120.400 -0.024 0.000 2.425 108 K HA 0.251 4.644 4.320 0.123 0.000 0.201 108 K C -0.416 176.167 176.600 -0.029 0.000 1.128 108 K CA 0.020 56.294 56.287 -0.021 0.000 1.000 108 K CB 1.386 33.876 32.500 -0.015 0.000 0.961 108 K HN -0.034 nan 8.250 nan 0.000 0.555 109 V N 2.124 122.012 119.914 -0.043 0.000 2.427 109 V HA 0.048 4.242 4.120 0.123 0.000 0.286 109 V C 0.278 176.352 176.094 -0.033 0.000 1.034 109 V CA -0.206 62.066 62.300 -0.046 0.000 0.893 109 V CB 1.524 33.301 31.823 -0.077 0.000 0.982 109 V HN 0.112 nan 8.190 nan 0.000 0.452 110 D N 3.701 124.089 120.400 -0.019 0.000 2.541 110 D HA 0.226 4.940 4.640 0.123 0.000 0.261 110 D C 0.655 176.939 176.300 -0.026 0.000 1.415 110 D CA 0.504 54.496 54.000 -0.013 0.000 1.059 110 D CB 0.206 41.008 40.800 0.004 0.000 0.971 110 D HN 0.445 nan 8.370 nan 0.000 0.308 111 M N 0.605 120.201 119.600 -0.006 0.000 2.288 111 M HA 0.370 4.924 4.480 0.123 0.000 0.334 111 M C -0.587 175.660 176.300 -0.088 0.000 1.150 111 M CA -0.711 54.538 55.300 -0.084 0.000 1.118 111 M CB 2.368 34.915 32.600 -0.088 0.000 1.501 111 M HN -0.160 nan 8.290 nan 0.000 0.462 112 V N 1.553 121.332 119.914 -0.225 0.000 2.417 112 V HA 0.378 4.572 4.120 0.123 0.000 0.291 112 V C -1.368 174.559 176.094 -0.278 0.000 1.024 112 V CA -0.486 61.726 62.300 -0.147 0.000 0.861 112 V CB 1.160 32.910 31.823 -0.122 0.000 0.985 112 V HN 0.779 nan 8.190 nan 0.000 0.436 113 W N 4.768 126.038 121.300 -0.050 0.000 2.600 113 W HA 0.669 5.395 4.660 0.110 0.000 0.325 113 W C -0.707 175.832 176.519 0.034 0.000 1.034 113 W CA -0.589 56.739 57.345 -0.029 0.000 1.226 113 W CB 1.684 31.078 29.460 -0.110 0.000 1.379 113 W HN 0.288 nan 8.180 nan 0.000 0.466 114 I N 4.551 125.309 120.570 0.314 0.000 2.312 114 I HA 0.077 4.321 4.170 0.123 0.000 0.291 114 I C 0.843 177.188 176.117 0.380 0.000 1.031 114 I CA -0.675 60.786 61.300 0.269 0.000 1.293 114 I CB 1.024 39.173 38.000 0.248 0.000 1.403 114 I HN 0.413 nan 8.210 nan 0.000 0.484 115 V N 3.724 123.793 119.914 0.258 0.000 3.319 115 V HA 0.847 5.041 4.120 0.123 0.000 0.317 115 V C 0.540 176.703 176.094 0.115 0.000 1.411 115 V CA 0.363 62.863 62.300 0.334 0.000 1.112 115 V CB -0.497 31.568 31.823 0.403 0.000 1.031 115 V HN 1.000 nan 8.190 nan 0.000 0.448 116 G N -1.180 107.435 108.800 -0.309 0.000 2.392 116 G HA2 0.430 4.464 3.960 0.123 0.000 0.677 116 G HA3 0.430 4.464 3.960 0.123 0.000 0.677 116 G C -0.138 174.552 174.900 -0.349 0.000 1.334 116 G CA -0.143 44.558 45.100 -0.665 0.000 0.961 116 G HN 1.056 nan 8.290 nan 0.000 0.616 117 G N -1.207 107.438 108.800 -0.258 0.000 3.194 117 G HA2 0.616 4.650 3.960 0.123 0.000 0.160 117 G HA3 0.616 4.650 3.960 0.123 0.000 0.160 117 G C 1.566 176.393 174.900 -0.122 0.000 1.267 117 G CA 1.216 46.202 45.100 -0.190 0.000 0.962 117 G HN 1.769 nan 8.290 nan 0.000 0.612 118 S N -0.240 115.528 115.700 0.114 0.000 2.359 118 S HA -0.190 4.354 4.470 0.123 0.000 0.224 118 S C 2.635 177.306 174.600 0.119 0.000 1.035 118 S CA 2.666 60.996 58.200 0.216 0.000 1.018 118 S CB -0.684 62.620 63.200 0.172 0.000 0.876 118 S HN 0.704 nan 8.310 nan 0.000 0.448 119 S N 0.701 116.431 115.700 0.050 0.000 2.383 119 S HA -0.027 4.516 4.470 0.123 0.000 0.227 119 S C 1.856 176.470 174.600 0.023 0.000 1.026 119 S CA 1.208 59.428 58.200 0.033 0.000 0.981 119 S CB -0.829 62.385 63.200 0.024 0.000 0.818 119 S HN 0.379 nan 8.310 nan 0.000 0.472 120 V N 0.855 120.758 119.914 -0.019 0.000 2.358 120 V HA -0.155 4.039 4.120 0.123 0.000 0.246 120 V C 2.248 178.372 176.094 0.049 0.000 1.047 120 V CA 1.695 63.980 62.300 -0.025 0.000 1.035 120 V CB -1.233 30.522 31.823 -0.112 0.000 0.658 120 V HN 0.499 nan 8.190 nan 0.000 0.452 121 Y N 0.878 121.236 120.300 0.096 0.000 2.128 121 Y HA -0.283 4.358 4.550 0.151 0.000 0.284 121 Y C 2.655 178.540 175.900 -0.024 0.000 1.154 121 Y CA 1.709 59.858 58.100 0.082 0.000 1.149 121 Y CB -0.266 38.247 38.460 0.089 0.000 0.976 121 Y HN 0.198 nan 8.280 nan 0.000 0.505 122 K N 0.091 120.549 120.400 0.096 0.000 2.032 122 K HA -0.262 4.132 4.320 0.123 0.000 0.209 122 K C 1.978 178.574 176.600 -0.007 0.000 1.048 122 K CA 1.883 58.166 56.287 -0.007 0.000 0.927 122 K CB -0.267 32.222 32.500 -0.018 0.000 0.712 122 K HN 0.388 nan 8.250 nan 0.000 0.441 123 E N 0.583 120.782 120.200 -0.003 0.000 2.107 123 E HA -0.130 4.294 4.350 0.123 0.000 0.191 123 E C 2.007 178.562 176.600 -0.076 0.000 0.982 123 E CA 0.783 57.124 56.400 -0.098 0.000 0.809 123 E CB 0.018 29.680 29.700 -0.062 0.000 0.756 123 E HN 0.329 nan 8.360 nan 0.000 0.459 124 A N 0.703 123.624 122.820 0.168 0.000 1.930 124 A HA -0.142 4.252 4.320 0.123 0.000 0.217 124 A C 2.100 179.841 177.584 0.262 0.000 1.175 124 A CA 1.323 53.566 52.037 0.344 0.000 0.627 124 A CB -0.396 18.777 19.000 0.289 0.000 0.815 124 A HN 0.268 nan 8.150 nan 0.000 0.443 125 M N -0.969 118.745 119.600 0.190 0.000 2.394 125 M HA -0.058 4.495 4.480 0.123 0.000 0.264 125 M C 1.892 178.318 176.300 0.209 0.000 1.073 125 M CA 1.244 56.679 55.300 0.224 0.000 1.111 125 M CB -0.191 32.476 32.600 0.113 0.000 1.401 125 M HN 0.537 nan 8.290 nan 0.000 0.448 126 N N -0.684 118.068 118.700 0.087 0.000 2.305 126 N HA -0.064 4.750 4.740 0.123 0.000 0.179 126 N C 0.980 176.508 175.510 0.030 0.000 1.019 126 N CA 0.513 53.576 53.050 0.021 0.000 0.869 126 N CB 0.126 38.570 38.487 -0.072 0.000 1.000 126 N HN 0.220 nan 8.380 nan 0.000 0.431 127 H N 0.017 119.121 119.070 0.057 0.000 1.716 127 H HA -0.132 4.495 4.556 0.119 0.000 0.370 127 H C -1.338 174.006 175.328 0.027 0.000 2.729 127 H CA 1.402 57.473 56.048 0.039 0.000 1.184 127 H CB -0.747 29.039 29.762 0.039 0.000 1.434 127 H HN 0.267 nan 8.280 nan 0.000 0.361 128 P HA 0.148 nan 4.420 nan 0.000 0.211 128 P C 0.833 178.171 177.300 0.064 0.000 1.028 128 P CA 0.995 64.148 63.100 0.088 0.000 1.063 128 P CB 0.372 32.113 31.700 0.068 0.000 0.867 129 G N 0.025 108.867 108.800 0.069 0.000 2.522 129 G HA2 -0.048 3.986 3.960 0.123 0.000 0.223 129 G HA3 -0.048 3.986 3.960 0.123 0.000 0.223 129 G C -0.475 174.492 174.900 0.111 0.000 1.565 129 G CA 0.264 45.406 45.100 0.069 0.000 1.053 129 G HN 0.231 nan 8.290 nan 0.000 0.547 130 H N -0.635 118.435 119.070 -0.000 0.000 2.819 130 H HA 0.531 5.163 4.556 0.127 0.000 0.303 130 H C -0.875 174.469 175.328 0.026 0.000 1.058 130 H CA -0.623 55.428 56.048 0.005 0.000 1.471 130 H CB 0.552 30.316 29.762 0.003 0.000 1.480 130 H HN 0.212 nan 8.280 nan 0.000 0.517 131 L N 4.937 126.173 121.223 0.021 0.000 2.422 131 L HA 0.480 4.893 4.340 0.123 0.000 0.264 131 L C -1.277 175.634 176.870 0.068 0.000 0.984 131 L CA -0.536 54.317 54.840 0.022 0.000 0.819 131 L CB 1.740 43.908 42.059 0.183 0.000 1.330 131 L HN 0.659 nan 8.230 nan 0.000 0.410 132 K N 4.296 124.715 120.400 0.030 0.000 2.371 132 K HA 0.687 5.081 4.320 0.123 0.000 0.251 132 K C -1.725 174.947 176.600 0.120 0.000 0.934 132 K CA -0.886 55.425 56.287 0.039 0.000 0.798 132 K CB 2.184 34.637 32.500 -0.078 0.000 1.204 132 K HN 0.234 nan 8.250 nan 0.000 0.427 133 L N 3.286 124.546 121.223 0.061 0.000 2.319 133 L HA 0.426 4.840 4.340 0.123 0.000 0.281 133 L C -0.985 175.902 176.870 0.029 0.000 1.005 133 L CA -0.407 54.506 54.840 0.122 0.000 0.828 133 L CB 0.410 42.473 42.059 0.007 0.000 1.227 133 L HN 0.504 nan 8.230 nan 0.000 0.415 134 F N 3.579 123.635 119.950 0.176 0.000 2.350 134 F HA 0.466 5.070 4.527 0.127 0.000 0.365 134 F C 0.336 176.243 175.800 0.178 0.000 1.122 134 F CA -0.592 57.537 58.000 0.215 0.000 1.139 134 F CB 1.132 40.328 39.000 0.328 0.000 1.220 134 F HN 0.048 nan 8.300 nan 0.000 0.499 135 V N 2.826 122.889 119.914 0.249 0.000 2.409 135 V HA 0.348 4.542 4.120 0.123 0.000 0.291 135 V C -0.070 176.110 176.094 0.142 0.000 1.020 135 V CA -0.755 61.601 62.300 0.094 0.000 0.848 135 V CB 1.862 33.717 31.823 0.054 0.000 0.990 135 V HN 0.646 nan 8.190 nan 0.000 0.430 136 T N 5.804 120.413 114.554 0.092 0.000 2.728 136 T HA 0.342 4.766 4.350 0.123 0.000 0.296 136 T C 0.220 174.859 174.700 -0.101 0.000 0.940 136 T CA -0.539 61.578 62.100 0.027 0.000 1.013 136 T CB 0.246 69.106 68.868 -0.013 0.000 0.912 136 T HN 0.366 nan 8.240 nan 0.000 0.484 137 R N 3.638 124.093 120.500 -0.076 0.000 2.235 137 R HA 0.248 4.662 4.340 0.123 0.000 0.338 137 R C -0.160 176.080 176.300 -0.100 0.000 1.087 137 R CA -0.579 55.481 56.100 -0.066 0.000 0.948 137 R CB 0.170 30.462 30.300 -0.013 0.000 1.099 137 R HN 0.528 nan 8.270 nan 0.000 0.483 138 I N 4.860 125.324 120.570 -0.176 0.000 2.421 138 I HA 0.059 4.303 4.170 0.123 0.000 0.291 138 I C 1.226 177.331 176.117 -0.021 0.000 1.089 138 I CA -0.050 61.130 61.300 -0.201 0.000 1.354 138 I CB 0.397 38.056 38.000 -0.570 0.000 1.413 138 I HN 0.417 nan 8.210 nan 0.000 0.513 139 M N 7.043 126.647 119.600 0.006 0.000 3.092 139 M HA 0.101 4.655 4.480 0.123 0.000 0.228 139 M C 0.293 176.603 176.300 0.017 0.000 1.301 139 M CA 0.244 55.548 55.300 0.007 0.000 1.216 139 M CB -0.325 32.261 32.600 -0.023 0.000 1.356 139 M HN 0.634 nan 8.290 nan 0.000 0.463 140 Q N -2.402 117.429 119.800 0.052 0.000 2.738 140 Q HA 0.400 4.814 4.340 0.123 0.000 0.301 140 Q C -1.791 174.183 176.000 -0.042 0.000 0.901 140 Q CA -1.211 54.571 55.803 -0.035 0.000 0.756 140 Q CB 1.191 29.852 28.738 -0.128 0.000 1.463 140 Q HN -0.063 nan 8.270 nan 0.000 0.432 141 D N 0.478 120.770 120.400 -0.179 0.000 2.255 141 D HA 0.569 5.283 4.640 0.123 0.000 0.249 141 D C -1.284 174.792 176.300 -0.374 0.000 1.078 141 D CA 0.366 54.299 54.000 -0.111 0.000 0.896 141 D CB 0.557 41.324 40.800 -0.055 0.000 1.194 141 D HN 0.295 nan 8.370 nan 0.000 0.429 142 F N 0.273 120.328 119.950 0.175 0.000 2.578 142 F HA 0.184 4.789 4.527 0.130 0.000 0.311 142 F C 0.666 176.546 175.800 0.133 0.000 1.094 142 F CA -1.024 57.077 58.000 0.168 0.000 0.923 142 F CB 1.560 40.716 39.000 0.260 0.000 1.230 142 F HN 0.043 nan 8.300 nan 0.000 0.450 143 E N 1.961 122.320 120.200 0.266 0.000 2.366 143 E HA 0.313 4.737 4.350 0.123 0.000 0.266 143 E C -0.965 175.710 176.600 0.125 0.000 1.015 143 E CA 0.377 56.882 56.400 0.175 0.000 0.906 143 E CB 0.946 30.716 29.700 0.117 0.000 0.979 143 E HN 0.654 nan 8.360 nan 0.000 0.443 144 S N 2.427 118.192 115.700 0.107 0.000 2.588 144 S HA 0.250 4.794 4.470 0.123 0.000 0.275 144 S C -0.446 174.080 174.600 -0.122 0.000 1.130 144 S CA -0.840 57.308 58.200 -0.086 0.000 0.855 144 S CB 1.437 64.517 63.200 -0.200 0.000 1.116 144 S HN 0.614 nan 8.310 nan 0.000 0.472 145 D N -0.961 119.247 120.400 -0.321 0.000 2.539 145 D HA 0.211 4.925 4.640 0.123 0.000 0.232 145 D C -0.334 175.782 176.300 -0.307 0.000 1.256 145 D CA -0.036 53.862 54.000 -0.170 0.000 0.810 145 D CB 0.308 41.087 40.800 -0.035 0.000 1.090 145 D HN 0.361 nan 8.370 nan 0.000 0.519 146 T N -0.128 113.947 114.554 -0.798 0.000 2.956 146 T HA 0.606 5.030 4.350 0.123 0.000 0.312 146 T C -1.234 172.962 174.700 -0.841 0.000 1.151 146 T CA -0.535 61.262 62.100 -0.505 0.000 1.024 146 T CB 1.444 70.192 68.868 -0.200 0.000 1.140 146 T HN -0.047 nan 8.240 nan 0.000 0.473 147 F N 1.003 121.037 119.950 0.140 0.000 2.613 147 F HA 0.715 5.321 4.527 0.131 0.000 0.314 147 F C -0.791 175.143 175.800 0.224 0.000 1.075 147 F CA -1.304 56.799 58.000 0.172 0.000 0.945 147 F CB 1.529 40.599 39.000 0.118 0.000 1.310 147 F HN 0.523 nan 8.300 nan 0.000 0.467 148 F N 4.302 124.405 119.950 0.256 0.000 2.421 148 F HA 0.630 5.224 4.527 0.112 0.000 0.337 148 F C -2.320 173.538 175.800 0.097 0.000 1.105 148 F CA -2.835 55.240 58.000 0.124 0.000 1.049 148 F CB 1.164 40.172 39.000 0.013 0.000 1.139 148 F HN 0.123 nan 8.300 nan 0.000 0.479 149 P HA 0.030 nan 4.420 nan 0.000 0.272 149 P C -0.921 176.247 177.300 -0.220 0.000 1.223 149 P CA -0.165 62.750 63.100 -0.308 0.000 0.784 149 P CB 0.549 32.019 31.700 -0.384 0.000 0.923 150 E N 1.442 121.585 120.200 -0.094 0.000 2.452 150 E HA 0.068 4.491 4.350 0.123 0.000 0.261 150 E C -0.396 176.146 176.600 -0.096 0.000 0.987 150 E CA 0.331 56.702 56.400 -0.049 0.000 0.926 150 E CB -0.401 29.282 29.700 -0.028 0.000 0.934 150 E HN 0.241 nan 8.360 nan 0.000 0.452 151 I N 3.228 123.733 120.570 -0.109 0.000 2.365 151 I HA 0.092 4.335 4.170 0.123 0.000 0.291 151 I C 0.306 176.380 176.117 -0.072 0.000 1.004 151 I CA -0.520 60.661 61.300 -0.199 0.000 1.311 151 I CB 0.999 38.705 38.000 -0.490 0.000 1.401 151 I HN 0.368 nan 8.210 nan 0.000 0.491 152 D N 6.618 127.035 120.400 0.030 0.000 2.402 152 D HA 0.149 4.863 4.640 0.123 0.000 0.235 152 D C 0.873 177.265 176.300 0.153 0.000 1.226 152 D CA -0.276 53.784 54.000 0.100 0.000 0.918 152 D CB 0.673 41.556 40.800 0.139 0.000 1.043 152 D HN 0.408 nan 8.370 nan 0.000 0.506 153 L N 1.442 122.731 121.223 0.111 0.000 2.633 153 L HA 0.126 4.540 4.340 0.123 0.000 0.235 153 L C 1.314 178.257 176.870 0.123 0.000 1.163 153 L CA 0.592 55.520 54.840 0.146 0.000 0.859 153 L CB -0.257 41.882 42.059 0.133 0.000 0.973 153 L HN 0.115 nan 8.230 nan 0.000 0.451 154 E N 0.757 121.015 120.200 0.097 0.000 2.474 154 E HA 0.047 4.470 4.350 0.123 0.000 0.194 154 E C 1.306 177.936 176.600 0.049 0.000 1.041 154 E CA 0.364 56.803 56.400 0.066 0.000 0.874 154 E CB 0.345 30.072 29.700 0.044 0.000 0.914 154 E HN 0.635 nan 8.360 nan 0.000 0.498 155 K N -0.592 119.849 120.400 0.067 0.000 2.403 155 K HA 0.137 4.531 4.320 0.123 0.000 0.199 155 K C 0.206 176.720 176.600 -0.144 0.000 1.199 155 K CA 0.108 56.367 56.287 -0.047 0.000 0.924 155 K CB 0.671 33.124 32.500 -0.079 0.000 1.137 155 K HN -0.012 nan 8.250 nan 0.000 0.510 156 Y N 2.936 123.278 120.300 0.071 0.000 2.320 156 Y HA 0.141 4.765 4.550 0.124 0.000 0.324 156 Y C 0.368 176.354 175.900 0.144 0.000 1.190 156 Y CA -0.609 57.560 58.100 0.116 0.000 1.215 156 Y CB 0.903 39.439 38.460 0.126 0.000 1.221 156 Y HN -0.149 nan 8.280 nan 0.000 0.486 157 K N 2.816 123.395 120.400 0.298 0.000 2.164 157 K HA 0.468 4.862 4.320 0.123 0.000 0.258 157 K C -1.420 175.295 176.600 0.192 0.000 0.951 157 K CA -1.066 55.350 56.287 0.215 0.000 0.844 157 K CB 2.189 34.757 32.500 0.114 0.000 1.099 157 K HN 0.504 nan 8.250 nan 0.000 0.435 158 L N 3.564 124.832 121.223 0.075 0.000 2.315 158 L HA 0.234 4.648 4.340 0.123 0.000 0.283 158 L C -0.696 176.089 176.870 -0.141 0.000 1.089 158 L CA -0.299 54.413 54.840 -0.214 0.000 0.833 158 L CB 0.077 42.005 42.059 -0.218 0.000 1.170 158 L HN 0.570 nan 8.230 nan 0.000 0.442 159 L N 7.715 128.833 121.223 -0.173 0.000 2.397 159 L HA 0.341 4.755 4.340 0.123 0.000 0.271 159 L C -0.977 175.862 176.870 -0.052 0.000 1.148 159 L CA -1.335 53.470 54.840 -0.058 0.000 0.825 159 L CB 0.261 42.332 42.059 0.019 0.000 1.117 159 L HN 0.552 nan 8.230 nan 0.000 0.456 160 P HA -0.066 nan 4.420 nan 0.000 0.229 160 P C -0.226 177.088 177.300 0.023 0.000 1.160 160 P CA 0.896 63.995 63.100 -0.002 0.000 0.777 160 P CB 0.307 32.012 31.700 0.008 0.000 0.814 161 E N -2.578 117.657 120.200 0.058 0.000 2.422 161 E HA 0.465 4.889 4.350 0.123 0.000 0.280 161 E C -1.875 174.844 176.600 0.199 0.000 1.091 161 E CA -1.019 55.443 56.400 0.104 0.000 0.849 161 E CB 0.919 30.661 29.700 0.071 0.000 1.353 161 E HN -0.141 nan 8.360 nan 0.000 0.449 162 Y N -0.017 120.318 120.300 0.060 0.000 2.521 162 Y HA 0.379 5.004 4.550 0.126 0.000 0.332 162 Y C -2.827 173.143 175.900 0.117 0.000 1.121 162 Y CA -1.776 56.376 58.100 0.087 0.000 1.037 162 Y CB 2.324 40.848 38.460 0.106 0.000 1.330 162 Y HN 0.464 nan 8.280 nan 0.000 0.452 163 P HA 0.209 nan 4.420 nan 0.000 0.264 163 P C 0.402 177.754 177.300 0.087 0.000 1.193 163 P CA 2.123 65.133 63.100 -0.149 0.000 0.763 163 P CB 0.580 32.115 31.700 -0.275 0.000 0.810 164 G N 1.472 110.330 108.800 0.098 0.000 2.175 164 G HA2 -0.216 3.818 3.960 0.123 0.000 0.265 164 G HA3 -0.216 3.818 3.960 0.123 0.000 0.265 164 G C 0.026 175.047 174.900 0.201 0.000 0.979 164 G CA 0.048 45.226 45.100 0.130 0.000 0.663 164 G HN 0.526 nan 8.290 nan 0.000 0.533 165 V N 1.492 121.567 119.914 0.268 0.000 2.417 165 V HA 0.532 4.726 4.120 0.123 0.000 0.291 165 V C 0.889 177.121 176.094 0.231 0.000 1.024 165 V CA -0.921 61.559 62.300 0.301 0.000 0.861 165 V CB 1.744 33.815 31.823 0.413 0.000 0.985 165 V HN 0.308 nan 8.190 nan 0.000 0.436 166 L N 3.442 124.806 121.223 0.235 0.000 2.455 166 L HA 0.136 4.549 4.340 0.123 0.000 0.272 166 L C 1.666 178.673 176.870 0.228 0.000 1.174 166 L CA 0.462 55.439 54.840 0.228 0.000 0.869 166 L CB 1.170 43.385 42.059 0.260 0.000 1.130 166 L HN 0.852 nan 8.230 nan 0.000 0.474 167 S N 1.259 117.041 115.700 0.137 0.000 2.439 167 S HA -0.026 4.518 4.470 0.123 0.000 0.224 167 S C 0.703 175.329 174.600 0.043 0.000 1.029 167 S CA -0.026 58.231 58.200 0.096 0.000 0.946 167 S CB 0.088 63.329 63.200 0.068 0.000 0.797 167 S HN 0.676 nan 8.310 nan 0.000 0.504 168 D N 1.903 122.317 120.400 0.023 0.000 2.382 168 D HA 0.171 4.885 4.640 0.123 0.000 0.240 168 D C -0.010 176.236 176.300 -0.091 0.000 1.146 168 D CA -0.044 53.938 54.000 -0.029 0.000 0.897 168 D CB 0.860 41.641 40.800 -0.031 0.000 1.197 168 D HN 0.061 nan 8.370 nan 0.000 0.432 169 V N 1.720 121.562 119.914 -0.120 0.000 2.720 169 V HA -0.117 4.077 4.120 0.123 0.000 0.307 169 V C 0.634 176.558 176.094 -0.283 0.000 1.071 169 V CA 0.661 62.840 62.300 -0.201 0.000 1.199 169 V CB 0.715 32.442 31.823 -0.160 0.000 0.900 169 V HN 0.465 nan 8.190 nan 0.000 0.494 170 Q N 3.087 122.585 119.800 -0.503 0.000 2.241 170 Q HA 0.610 5.024 4.340 0.123 0.000 0.262 170 Q C -0.731 174.791 176.000 -0.797 0.000 1.014 170 Q CA -0.437 54.945 55.803 -0.701 0.000 0.885 170 Q CB 1.652 29.680 28.738 -1.184 0.000 1.311 170 Q HN 0.713 nan 8.270 nan 0.000 0.461 171 E N 1.553 121.374 120.200 -0.632 0.000 2.343 171 E HA 0.296 4.720 4.350 0.123 0.000 0.288 171 E C -1.974 174.488 176.600 -0.230 0.000 0.907 171 E CA -0.237 55.914 56.400 -0.414 0.000 0.792 171 E CB 1.387 30.943 29.700 -0.241 0.000 1.275 171 E HN 0.710 nan 8.360 nan 0.000 0.402 172 E N 3.097 123.228 120.200 -0.114 0.000 2.335 172 E HA 0.316 4.740 4.350 0.123 0.000 0.280 172 E C -0.759 175.864 176.600 0.037 0.000 0.918 172 E CA -0.396 56.011 56.400 0.011 0.000 0.765 172 E CB 0.860 30.643 29.700 0.138 0.000 1.218 172 E HN 0.486 nan 8.360 nan 0.000 0.425 173 K N 2.319 122.735 120.400 0.027 0.000 3.020 173 K HA -0.275 4.119 4.320 0.123 0.000 0.266 173 K C 0.554 177.178 176.600 0.039 0.000 1.067 173 K CA 0.903 57.210 56.287 0.033 0.000 0.780 173 K CB -1.528 30.997 32.500 0.042 0.000 1.220 173 K HN 1.035 nan 8.250 nan 0.000 0.483 174 G N -0.125 108.686 108.800 0.019 0.000 2.148 174 G HA2 -0.292 3.742 3.960 0.123 0.000 0.254 174 G HA3 -0.292 3.742 3.960 0.123 0.000 0.254 174 G C 0.091 175.010 174.900 0.031 0.000 0.981 174 G CA 0.463 45.573 45.100 0.017 0.000 0.670 174 G HN 0.392 nan 8.290 nan 0.000 0.528 175 I N 0.388 120.983 120.570 0.042 0.000 2.418 175 I HA 0.362 4.606 4.170 0.123 0.000 0.287 175 I C 0.307 176.425 176.117 0.002 0.000 1.008 175 I CA -0.833 60.511 61.300 0.073 0.000 1.104 175 I CB 1.716 39.804 38.000 0.147 0.000 1.264 175 I HN -0.095 nan 8.210 nan 0.000 0.438 176 K N 5.971 126.345 120.400 -0.043 0.000 2.218 176 K HA 0.485 4.878 4.320 0.123 0.000 0.276 176 K C -1.267 175.270 176.600 -0.104 0.000 1.022 176 K CA -0.343 55.849 56.287 -0.158 0.000 0.946 176 K CB 1.149 33.567 32.500 -0.136 0.000 1.000 176 K HN 0.490 nan 8.250 nan 0.000 0.468 177 Y N -0.772 119.371 120.300 -0.262 0.000 2.588 177 Y HA 0.593 5.222 4.550 0.132 0.000 0.343 177 Y C -1.024 174.613 175.900 -0.439 0.000 1.065 177 Y CA -1.449 56.440 58.100 -0.353 0.000 1.038 177 Y CB 1.229 39.425 38.460 -0.441 0.000 1.297 177 Y HN 0.094 nan 8.280 nan 0.000 0.467 178 K N 2.459 122.758 120.400 -0.169 0.000 2.345 178 K HA 0.449 4.843 4.320 0.123 0.000 0.255 178 K C -1.903 174.581 176.600 -0.193 0.000 0.934 178 K CA -0.901 55.259 56.287 -0.212 0.000 0.801 178 K CB 1.161 33.604 32.500 -0.096 0.000 1.137 178 K HN 0.790 nan 8.250 nan 0.000 0.424 179 F N 2.545 122.476 119.950 -0.032 0.000 2.424 179 F HA 0.250 4.849 4.527 0.120 0.000 0.356 179 F C 1.095 176.872 175.800 -0.039 0.000 1.110 179 F CA -0.257 57.690 58.000 -0.089 0.000 1.161 179 F CB 1.026 39.877 39.000 -0.248 0.000 1.115 179 F HN 0.226 nan 8.300 nan 0.000 0.507 180 E N 2.213 122.511 120.200 0.163 0.000 2.244 180 E HA 0.659 5.083 4.350 0.123 0.000 0.266 180 E C -1.309 175.231 176.600 -0.101 0.000 0.914 180 E CA -1.032 55.357 56.400 -0.018 0.000 0.794 180 E CB 3.097 32.765 29.700 -0.054 0.000 1.210 180 E HN 0.259 nan 8.360 nan 0.000 0.414 181 V N 2.494 122.211 119.914 -0.328 0.000 2.588 181 V HA 0.376 4.570 4.120 0.123 0.000 0.304 181 V C -1.330 174.465 176.094 -0.499 0.000 1.042 181 V CA -0.872 61.107 62.300 -0.536 0.000 0.877 181 V CB 0.792 32.109 31.823 -0.843 0.000 0.996 181 V HN 0.576 nan 8.190 nan 0.000 0.425 182 Y N 1.861 122.014 120.300 -0.244 0.000 2.509 182 Y HA 0.713 5.336 4.550 0.121 0.000 0.341 182 Y C 0.162 176.079 175.900 0.029 0.000 1.038 182 Y CA -0.742 57.325 58.100 -0.054 0.000 1.089 182 Y CB 2.057 40.482 38.460 -0.058 0.000 1.241 182 Y HN 0.679 nan 8.280 nan 0.000 0.468 183 E N 2.459 122.864 120.200 0.342 0.000 2.292 183 E HA 0.444 4.868 4.350 0.123 0.000 0.272 183 E C -1.664 175.102 176.600 0.277 0.000 0.881 183 E CA -1.032 55.539 56.400 0.285 0.000 0.754 183 E CB 1.692 31.500 29.700 0.180 0.000 1.201 183 E HN 0.644 nan 8.360 nan 0.000 0.425 184 K N 2.755 123.233 120.400 0.130 0.000 2.375 184 K HA 0.419 4.813 4.320 0.123 0.000 0.249 184 K C -0.989 175.626 176.600 0.026 0.000 0.942 184 K CA -0.737 55.454 56.287 -0.160 0.000 0.806 184 K CB 1.698 33.712 32.500 -0.810 0.000 1.227 184 K HN 0.471 nan 8.250 nan 0.000 0.430 185 N N 2.300 120.984 118.700 -0.027 0.000 2.598 185 N HA 0.044 4.857 4.740 0.123 0.000 0.295 185 N C -1.409 174.076 175.510 -0.040 0.000 1.729 185 N CA -0.327 52.718 53.050 -0.008 0.000 0.877 185 N CB 0.536 38.981 38.487 -0.070 0.000 1.405 185 N HN 0.797 nan 8.380 nan 0.000 0.491 186 D N 0.000 120.367 120.400 -0.055 0.000 6.856 186 D HA 0.000 4.714 4.640 0.123 0.000 0.175 186 D CA 0.000 53.976 54.000 -0.041 0.000 0.868 186 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683