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 1n33_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.895 174.900 -0.008 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 N N 1.243 119.938 118.700 -0.008 0.000 2.139 3 N HA 0.182 4.922 4.740 0.000 0.000 0.251 3 N C -0.339 175.157 175.510 -0.023 0.000 1.227 3 N CA 0.240 53.280 53.050 -0.017 0.000 0.839 3 N CB 0.282 38.771 38.487 0.003 0.000 1.081 3 N HN 0.705 nan 8.380 nan 0.000 0.460 4 K N -1.361 119.002 120.400 -0.063 0.000 10.451 4 K HA -0.090 4.230 4.320 0.000 0.000 1.052 4 K C -1.012 175.516 176.600 -0.120 0.000 2.543 4 K CA 0.083 56.316 56.287 -0.090 0.000 1.220 4 K CB -0.805 31.682 32.500 -0.022 0.000 1.447 4 K HN 0.689 nan 8.250 nan 0.000 0.429 5 I N -1.858 118.608 120.570 -0.174 0.000 3.516 5 I HA 0.495 4.665 4.170 0.000 0.000 0.307 5 I C -0.095 175.930 176.117 -0.153 0.000 1.157 5 I CA -0.636 60.574 61.300 -0.150 0.000 0.983 5 I CB 0.790 38.650 38.000 -0.233 0.000 1.351 5 I HN 0.503 nan 8.210 nan 0.000 0.484 6 H N 2.672 121.582 119.070 -0.266 0.000 2.821 6 H HA 0.388 4.944 4.556 0.000 0.000 0.262 6 H C -1.841 173.359 175.328 -0.213 0.000 1.402 6 H CA -1.888 53.928 56.048 -0.386 0.000 1.293 6 H CB 0.594 30.151 29.762 -0.342 0.000 1.533 6 H HN 0.386 nan 8.280 nan 0.000 0.528 7 P HA -0.289 nan 4.420 nan 0.000 0.219 7 P C 1.333 178.676 177.300 0.071 0.000 1.151 7 P CA 1.531 64.690 63.100 0.098 0.000 0.850 7 P CB 0.325 32.045 31.700 0.034 0.000 0.784 8 I N -1.193 119.356 120.570 -0.035 0.000 2.072 8 I HA -0.093 4.077 4.170 0.000 0.000 0.235 8 I C 2.648 178.715 176.117 -0.083 0.000 1.058 8 I CA 2.059 63.334 61.300 -0.042 0.000 1.320 8 I CB -2.309 35.690 38.000 -0.002 0.000 1.047 8 I HN -0.120 nan 8.210 nan 0.000 0.397 9 G N 0.019 108.786 108.800 -0.055 0.000 2.527 9 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 9 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 9 G C 1.403 176.275 174.900 -0.047 0.000 1.117 9 G CA 0.464 45.499 45.100 -0.108 0.000 0.759 9 G HN 0.516 nan 8.290 nan 0.000 0.556 10 F N -0.200 119.663 119.950 -0.145 0.000 2.749 10 F HA 0.449 4.976 4.527 0.000 0.000 0.300 10 F C 2.081 177.811 175.800 -0.116 0.000 1.103 10 F CA -0.252 57.675 58.000 -0.122 0.000 1.342 10 F CB 0.531 39.468 39.000 -0.106 0.000 1.098 10 F HN 0.000 nan 8.300 nan 0.000 0.586 11 R N -0.729 119.629 120.500 -0.237 0.000 2.509 11 R HA 0.263 4.603 4.340 0.000 0.000 0.297 11 R C 1.836 177.968 176.300 -0.279 0.000 0.951 11 R CA 0.045 55.971 56.100 -0.290 0.000 1.103 11 R CB 0.220 30.435 30.300 -0.142 0.000 1.283 11 R HN 0.282 nan 8.270 nan 0.000 0.534 12 L N -0.300 120.693 121.223 -0.385 0.000 2.021 12 L HA -0.204 4.136 4.340 0.000 0.000 0.215 12 L C 2.372 178.991 176.870 -0.418 0.000 1.074 12 L CA 1.885 56.333 54.840 -0.655 0.000 0.760 12 L CB -0.825 40.533 42.059 -1.169 0.000 0.889 12 L HN 0.378 nan 8.230 nan 0.000 0.433 13 G N -0.170 108.477 108.800 -0.256 0.000 2.503 13 G HA2 -0.205 3.755 3.960 0.000 0.000 0.221 13 G HA3 -0.205 3.755 3.960 0.000 0.000 0.221 13 G C 1.140 176.027 174.900 -0.022 0.000 1.131 13 G CA 1.045 46.112 45.100 -0.055 0.000 0.756 13 G HN 0.180 nan 8.290 nan 0.000 0.572 14 I N -0.708 119.806 120.570 -0.093 0.000 4.710 14 I HA 0.143 4.313 4.170 0.000 0.000 0.168 14 I C 1.323 177.415 176.117 -0.042 0.000 0.791 14 I CA 0.479 61.751 61.300 -0.048 0.000 1.936 14 I CB -0.859 37.099 38.000 -0.069 0.000 1.185 14 I HN 0.051 nan 8.210 nan 0.000 0.388 15 T N 1.844 116.378 114.554 -0.034 0.000 2.572 15 T HA 0.018 4.368 4.350 0.000 0.000 0.207 15 T C 0.099 174.784 174.700 -0.026 0.000 1.019 15 T CA 0.487 62.580 62.100 -0.011 0.000 3.827 15 T CB -0.915 67.957 68.868 0.008 0.000 0.640 15 T HN 0.473 nan 8.240 nan 0.000 0.228 16 R N 0.700 121.187 120.500 -0.022 0.000 6.214 16 R HA 0.160 4.500 4.340 0.000 0.000 0.254 16 R C -2.251 174.045 176.300 -0.006 0.000 0.907 16 R CA -0.370 55.706 56.100 -0.040 0.000 1.634 16 R CB 0.591 30.821 30.300 -0.117 0.000 1.185 16 R HN 0.435 nan 8.270 nan 0.000 0.764 17 D N 2.964 123.425 120.400 0.100 0.000 2.217 17 D HA 0.260 4.900 4.640 0.000 0.000 0.243 17 D C 0.302 176.800 176.300 0.330 0.000 1.054 17 D CA -0.231 53.959 54.000 0.316 0.000 0.838 17 D CB 1.000 41.942 40.800 0.237 0.000 1.162 17 D HN 0.246 nan 8.370 nan 0.000 0.472 18 W N 1.413 122.703 121.300 -0.017 0.000 2.456 18 W HA -0.123 4.537 4.660 0.000 0.000 0.343 18 W C 1.827 178.341 176.519 -0.009 0.000 1.211 18 W CA -0.311 57.021 57.345 -0.022 0.000 1.353 18 W CB 0.637 30.063 29.460 -0.057 0.000 1.189 18 W HN 0.521 nan 8.180 nan 0.000 0.587 19 E N 1.248 121.583 120.200 0.226 0.000 2.007 19 E HA -0.153 4.197 4.350 0.000 0.000 0.194 19 E C 0.283 176.987 176.600 0.173 0.000 0.999 19 E CA 1.185 57.674 56.400 0.148 0.000 0.811 19 E CB -0.177 29.596 29.700 0.121 0.000 0.762 19 E HN 0.203 nan 8.360 nan 0.000 0.450 20 S N 1.474 117.288 115.700 0.189 0.000 2.411 20 S HA 0.240 4.710 4.470 0.000 0.000 0.294 20 S C 0.144 174.716 174.600 -0.048 0.000 1.115 20 S CA -0.496 57.824 58.200 0.200 0.000 1.071 20 S CB 0.582 63.991 63.200 0.349 0.000 0.967 20 S HN 0.236 nan 8.310 nan 0.000 0.488 21 R N 2.791 123.323 120.500 0.054 0.000 3.559 21 R HA 0.272 4.612 4.340 0.000 0.000 0.273 21 R C -0.954 175.338 176.300 -0.013 0.000 1.423 21 R CA -0.647 55.403 56.100 -0.085 0.000 1.581 21 R CB -0.039 30.268 30.300 0.012 0.000 1.338 21 R HN 0.721 nan 8.270 nan 0.000 0.667 22 W N 1.697 122.936 121.300 -0.101 0.000 2.756 22 W HA 0.272 4.932 4.660 -0.000 0.000 0.333 22 W C -1.365 175.086 176.519 -0.113 0.000 1.025 22 W CA -2.296 54.998 57.345 -0.084 0.000 1.246 22 W CB -0.347 29.060 29.460 -0.088 0.000 1.358 22 W HN 0.117 nan 8.180 nan 0.000 0.444 23 Y N 3.539 123.832 120.300 -0.012 0.000 2.394 23 Y HA 0.388 4.938 4.550 0.000 0.000 0.351 23 Y C 0.525 176.496 175.900 0.118 0.000 1.272 23 Y CA 2.356 60.423 58.100 -0.054 0.000 1.508 23 Y CB 0.878 39.319 38.460 -0.032 0.000 1.369 23 Y HN 0.799 nan 8.280 nan 0.000 0.639 24 A N 0.842 123.024 122.820 -1.064 0.000 3.474 24 A HA 0.474 4.794 4.320 0.000 0.000 0.061 24 A C 0.527 177.768 177.584 -0.571 0.000 1.324 24 A CA 0.204 51.951 52.037 -0.483 0.000 1.397 24 A CB -1.278 17.772 19.000 0.082 0.000 1.170 24 A HN 2.309 nan 8.150 nan 0.000 0.529 25 G N -1.482 107.224 108.800 -0.157 0.000 2.615 25 G HA2 0.349 4.309 3.960 0.000 0.000 0.218 25 G HA3 0.349 4.309 3.960 0.000 0.000 0.218 25 G C 0.382 175.325 174.900 0.071 0.000 1.339 25 G CA 0.669 45.799 45.100 0.050 0.000 0.884 25 G HN 2.166 nan 8.290 nan 0.000 0.559 26 K N -1.293 119.146 120.400 0.066 0.000 2.075 26 K HA -0.261 4.059 4.320 0.000 0.000 0.144 26 K C 1.699 178.334 176.600 0.059 0.000 1.038 26 K CA 2.493 58.811 56.287 0.052 0.000 0.321 26 K CB -1.698 30.834 32.500 0.053 0.000 0.709 26 K HN 1.583 nan 8.250 nan 0.000 0.762 27 K N 2.646 123.089 120.400 0.072 0.000 2.520 27 K HA 0.196 4.516 4.320 0.000 0.000 0.205 27 K C 1.152 177.854 176.600 0.170 0.000 1.035 27 K CA 0.527 56.866 56.287 0.086 0.000 1.188 27 K CB 0.378 32.933 32.500 0.092 0.000 0.894 27 K HN 0.419 nan 8.250 nan 0.000 0.497 28 Q N -0.783 119.111 119.800 0.156 0.000 2.459 28 Q HA 0.065 4.405 4.340 0.000 0.000 0.260 28 Q C 1.176 177.305 176.000 0.214 0.000 0.828 28 Q CA -0.197 55.736 55.803 0.217 0.000 0.987 28 Q CB -0.210 28.609 28.738 0.135 0.000 1.216 28 Q HN 0.324 nan 8.270 nan 0.000 0.558 29 Y N 3.308 123.658 120.300 0.083 0.000 2.069 29 Y HA -0.348 4.202 4.550 -0.000 0.000 0.278 29 Y C 2.416 178.369 175.900 0.087 0.000 1.175 29 Y CA 2.307 60.481 58.100 0.124 0.000 1.134 29 Y CB 0.147 38.610 38.460 0.004 0.000 0.965 29 Y HN 0.058 nan 8.280 nan 0.000 0.498 30 R N -0.994 119.627 120.500 0.202 0.000 2.293 30 R HA -0.167 4.173 4.340 0.000 0.000 0.219 30 R C 1.189 177.466 176.300 -0.039 0.000 1.091 30 R CA 1.678 57.792 56.100 0.023 0.000 1.004 30 R CB -0.565 29.633 30.300 -0.169 0.000 0.865 30 R HN 0.450 nan 8.270 nan 0.000 0.469 31 H N 0.960 120.111 119.070 0.136 0.000 2.332 31 H HA 0.164 4.720 4.556 -0.000 0.000 0.316 31 H C 2.041 177.378 175.328 0.016 0.000 1.069 31 H CA 0.781 56.864 56.048 0.058 0.000 1.484 31 H CB -0.271 29.503 29.762 0.020 0.000 1.496 31 H HN 0.072 nan 8.280 nan 0.000 0.623 32 L N 1.527 122.809 121.223 0.098 0.000 2.651 32 L HA -0.149 4.191 4.340 0.000 0.000 0.236 32 L C 2.136 178.947 176.870 -0.098 0.000 1.173 32 L CA 0.250 54.945 54.840 -0.241 0.000 0.843 32 L CB -0.236 41.440 42.059 -0.639 0.000 0.964 32 L HN 0.107 nan 8.230 nan 0.000 0.454 33 L N 0.148 121.511 121.223 0.232 0.000 2.115 33 L HA -0.054 4.286 4.340 0.000 0.000 0.200 33 L C 2.126 179.115 176.870 0.198 0.000 1.094 33 L CA 1.296 56.343 54.840 0.345 0.000 0.769 33 L CB -0.670 41.623 42.059 0.391 0.000 0.931 33 L HN 0.096 nan 8.230 nan 0.000 0.455 34 L N -0.271 121.045 121.223 0.154 0.000 2.357 34 L HA -0.256 4.084 4.340 0.000 0.000 0.220 34 L C 2.242 179.155 176.870 0.072 0.000 1.123 34 L CA 1.593 56.497 54.840 0.107 0.000 0.782 34 L CB -0.249 41.870 42.059 0.099 0.000 0.910 34 L HN 0.544 nan 8.230 nan 0.000 0.442 35 E N 0.692 120.919 120.200 0.045 0.000 2.005 35 E HA -0.266 4.084 4.350 0.000 0.000 0.198 35 E C 1.702 178.305 176.600 0.005 0.000 1.010 35 E CA 2.205 58.595 56.400 -0.017 0.000 0.825 35 E CB -0.197 29.432 29.700 -0.119 0.000 0.769 35 E HN 0.558 nan 8.360 nan 0.000 0.456 36 D N -0.120 120.298 120.400 0.030 0.000 2.133 36 D HA -0.236 4.404 4.640 0.000 0.000 0.192 36 D C 1.934 178.278 176.300 0.073 0.000 1.001 36 D CA 1.550 55.592 54.000 0.070 0.000 0.844 36 D CB -0.616 40.283 40.800 0.165 0.000 0.944 36 D HN 0.168 nan 8.370 nan 0.000 0.447 37 Q N 0.438 120.289 119.800 0.085 0.000 2.062 37 Q HA -0.172 4.168 4.340 0.000 0.000 0.209 37 Q C 1.982 178.012 176.000 0.051 0.000 0.996 37 Q CA 1.648 57.494 55.803 0.073 0.000 0.859 37 Q CB -0.015 28.768 28.738 0.075 0.000 0.920 37 Q HN 0.081 nan 8.270 nan 0.000 0.415 38 R N -0.156 120.368 120.500 0.040 0.000 2.120 38 R HA -0.055 4.285 4.340 0.000 0.000 0.234 38 R C 2.290 178.604 176.300 0.023 0.000 1.123 38 R CA 1.183 57.299 56.100 0.027 0.000 0.975 38 R CB -0.693 29.617 30.300 0.018 0.000 0.866 38 R HN 0.440 nan 8.270 nan 0.000 0.446 39 I N 0.437 121.021 120.570 0.024 0.000 2.087 39 I HA -0.239 3.931 4.170 0.000 0.000 0.231 39 I C 2.193 178.330 176.117 0.033 0.000 1.058 39 I CA 1.167 62.480 61.300 0.022 0.000 1.328 39 I CB -0.379 37.632 38.000 0.019 0.000 1.079 39 I HN 0.027 nan 8.210 nan 0.000 0.397 40 R N 1.060 121.587 120.500 0.045 0.000 2.397 40 R HA -0.092 4.248 4.340 0.000 0.000 0.213 40 R C 1.910 178.236 176.300 0.044 0.000 1.102 40 R CA 0.706 56.836 56.100 0.050 0.000 1.040 40 R CB -0.511 29.826 30.300 0.062 0.000 0.844 40 R HN 0.556 nan 8.270 nan 0.000 0.478 41 G N 0.871 109.694 108.800 0.039 0.000 2.654 41 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 41 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 41 G C 1.158 176.074 174.900 0.026 0.000 1.310 41 G CA -0.155 44.965 45.100 0.033 0.000 0.866 41 G HN 0.209 nan 8.290 nan 0.000 0.558 42 L N 0.415 121.652 121.223 0.022 0.000 2.187 42 L HA 0.087 4.427 4.340 0.000 0.000 0.213 42 L C 2.699 179.584 176.870 0.025 0.000 1.100 42 L CA 0.582 55.434 54.840 0.019 0.000 0.765 42 L CB -0.113 41.955 42.059 0.015 0.000 0.904 42 L HN 0.286 nan 8.230 nan 0.000 0.437 43 L N -0.497 120.744 121.223 0.029 0.000 2.261 43 L HA -0.256 4.084 4.340 0.000 0.000 0.216 43 L C 2.125 179.020 176.870 0.042 0.000 1.114 43 L CA 1.481 56.341 54.840 0.034 0.000 0.777 43 L CB -0.049 42.032 42.059 0.037 0.000 0.910 43 L HN 0.379 nan 8.230 nan 0.000 0.440 44 E N -0.714 119.511 120.200 0.041 0.000 2.166 44 E HA -0.181 4.169 4.350 0.000 0.000 0.192 44 E C 1.856 178.485 176.600 0.048 0.000 0.967 44 E CA 0.222 56.652 56.400 0.049 0.000 0.840 44 E CB 0.030 29.751 29.700 0.036 0.000 0.795 44 E HN 0.315 nan 8.360 nan 0.000 0.470 45 K N 0.692 121.108 120.400 0.027 0.000 2.293 45 K HA -0.231 4.089 4.320 0.000 0.000 0.204 45 K C 1.292 177.916 176.600 0.041 0.000 1.045 45 K CA 1.335 57.632 56.287 0.016 0.000 0.933 45 K CB 0.264 32.770 32.500 0.011 0.000 0.736 45 K HN 0.052 nan 8.250 nan 0.000 0.463 46 E N -0.259 119.975 120.200 0.057 0.000 2.329 46 E HA -0.009 4.341 4.350 0.000 0.000 0.189 46 E C 1.605 178.260 176.600 0.092 0.000 0.997 46 E CA 0.087 56.527 56.400 0.067 0.000 1.062 46 E CB -0.557 29.168 29.700 0.042 0.000 1.260 46 E HN 0.060 nan 8.360 nan 0.000 0.490 47 L N 2.475 123.741 121.223 0.072 0.000 2.671 47 L HA -0.168 4.172 4.340 0.000 0.000 0.236 47 L C 2.065 178.986 176.870 0.085 0.000 1.178 47 L CA 0.772 55.648 54.840 0.060 0.000 0.829 47 L CB -1.460 40.629 42.059 0.049 0.000 0.956 47 L HN 0.196 nan 8.230 nan 0.000 0.455 48 Y N 0.630 120.925 120.300 -0.009 0.000 2.096 48 Y HA -0.286 4.264 4.550 -0.000 0.000 0.278 48 Y C 1.579 177.467 175.900 -0.019 0.000 1.192 48 Y CA 1.045 59.134 58.100 -0.017 0.000 1.143 48 Y CB -0.498 37.949 38.460 -0.021 0.000 0.963 48 Y HN 0.168 nan 8.280 nan 0.000 0.505 49 S N 0.733 116.307 115.700 -0.209 0.000 2.701 49 S HA 0.525 4.995 4.470 0.000 0.000 0.317 49 S C 0.608 175.121 174.600 -0.144 0.000 1.149 49 S CA 0.192 58.220 58.200 -0.287 0.000 1.052 49 S CB -0.068 63.029 63.200 -0.171 0.000 1.257 49 S HN 0.680 nan 8.310 nan 0.000 0.532 50 A N 1.657 124.389 122.820 -0.146 0.000 2.127 50 A HA 0.497 4.817 4.320 0.000 0.000 0.175 50 A C 1.068 178.616 177.584 -0.060 0.000 2.115 50 A CA 0.202 52.194 52.037 -0.074 0.000 1.590 50 A CB -0.700 18.281 19.000 -0.032 0.000 1.457 50 A HN 1.675 nan 8.150 nan 0.000 0.310 51 G N 0.600 109.361 108.800 -0.064 0.000 2.151 51 G HA2 0.044 4.004 3.960 0.000 0.000 0.156 51 G HA3 0.044 4.004 3.960 0.000 0.000 0.156 51 G C 0.225 175.128 174.900 0.006 0.000 1.017 51 G CA 0.066 45.144 45.100 -0.036 0.000 0.686 51 G HN 1.927 nan 8.290 nan 0.000 0.503 52 L N -1.728 119.508 121.223 0.022 0.000 2.980 52 L HA 0.419 4.759 4.340 0.000 0.000 0.297 52 L C 1.111 178.003 176.870 0.036 0.000 1.024 52 L CA 0.579 55.445 54.840 0.043 0.000 1.118 52 L CB -0.725 41.368 42.059 0.058 0.000 1.559 52 L HN 0.420 nan 8.230 nan 0.000 0.427 53 A N 5.318 128.159 122.820 0.035 0.000 3.585 53 A HA 0.376 4.696 4.320 0.000 0.000 0.191 53 A C 1.136 178.708 177.584 -0.019 0.000 1.981 53 A CA -0.156 51.887 52.037 0.010 0.000 1.145 53 A CB 0.075 19.085 19.000 0.016 0.000 1.217 53 A HN 0.723 nan 8.150 nan 0.000 0.404 54 R N -0.928 119.514 120.500 -0.097 0.000 2.637 54 R HA 0.468 4.808 4.340 0.000 0.000 0.269 54 R C -1.233 174.988 176.300 -0.131 0.000 1.089 54 R CA 0.014 56.014 56.100 -0.167 0.000 1.177 54 R CB 0.949 31.032 30.300 -0.361 0.000 1.091 54 R HN 0.297 nan 8.270 nan 0.000 0.540 55 V N 2.189 122.061 119.914 -0.069 0.000 3.076 55 V HA 0.020 4.140 4.120 0.000 0.000 0.374 55 V C -1.103 175.016 176.094 0.041 0.000 1.303 55 V CA -0.659 61.648 62.300 0.012 0.000 1.602 55 V CB 0.607 32.455 31.823 0.042 0.000 1.167 55 V HN 0.734 nan 8.190 nan 0.000 0.596 56 D N 1.722 122.138 120.400 0.026 0.000 2.405 56 D HA 0.193 4.833 4.640 0.000 0.000 0.232 56 D C -0.061 176.308 176.300 0.115 0.000 1.240 56 D CA 0.890 54.939 54.000 0.082 0.000 0.881 56 D CB 0.823 41.680 40.800 0.094 0.000 1.222 56 D HN 0.318 nan 8.370 nan 0.000 0.482 57 I N -0.160 120.505 120.570 0.159 0.000 2.722 57 I HA 0.245 4.415 4.170 0.000 0.000 0.292 57 I C -0.648 175.612 176.117 0.237 0.000 1.267 57 I CA -0.666 60.734 61.300 0.167 0.000 1.036 57 I CB 2.050 40.160 38.000 0.184 0.000 1.281 57 I HN 0.299 nan 8.210 nan 0.000 0.423 58 E N 5.035 125.324 120.200 0.147 0.000 2.367 58 E HA 0.748 5.098 4.350 0.000 0.000 0.273 58 E C -1.363 175.271 176.600 0.057 0.000 0.903 58 E CA -1.016 55.481 56.400 0.163 0.000 0.764 58 E CB 3.384 33.152 29.700 0.113 0.000 1.252 58 E HN 0.457 nan 8.360 nan 0.000 0.446 59 R N 0.100 120.655 120.500 0.092 0.000 2.766 59 R HA 0.777 5.117 4.340 0.000 0.000 0.270 59 R C -0.615 175.724 176.300 0.066 0.000 1.035 59 R CA -0.374 55.724 56.100 -0.004 0.000 0.911 59 R CB 1.624 31.814 30.300 -0.183 0.000 1.243 59 R HN 0.551 nan 8.270 nan 0.000 0.460 60 A N -0.237 122.600 122.820 0.029 0.000 2.264 60 A HA 0.578 4.898 4.320 0.000 0.000 0.150 60 A C -0.962 176.639 177.584 0.028 0.000 1.931 60 A CA 0.586 52.655 52.037 0.054 0.000 1.453 60 A CB 0.612 19.638 19.000 0.045 0.000 1.599 60 A HN 0.953 nan 8.150 nan 0.000 0.338 61 A N -0.035 122.783 122.820 -0.004 0.000 2.171 61 A HA 0.477 4.797 4.320 0.000 0.000 0.303 61 A C 0.075 177.642 177.584 -0.029 0.000 1.009 61 A CA 0.779 52.808 52.037 -0.013 0.000 1.015 61 A CB -0.154 18.845 19.000 -0.000 0.000 1.372 61 A HN 0.873 nan 8.150 nan 0.000 0.355 62 D N 1.479 121.850 120.400 -0.048 0.000 4.539 62 D HA -0.230 4.410 4.640 0.000 0.000 0.229 62 D C 0.264 176.531 176.300 -0.055 0.000 0.808 62 D CA 2.318 56.286 54.000 -0.053 0.000 1.904 62 D CB -0.920 39.858 40.800 -0.037 0.000 1.096 62 D HN 0.759 nan 8.370 nan 0.000 0.404 63 N N 1.436 120.113 118.700 -0.037 0.000 2.381 63 N HA 0.039 4.779 4.740 0.000 0.000 0.288 63 N C 0.798 176.286 175.510 -0.038 0.000 1.346 63 N CA 0.277 53.308 53.050 -0.031 0.000 0.970 63 N CB 0.553 39.029 38.487 -0.018 0.000 1.351 63 N HN 0.189 nan 8.380 nan 0.000 0.488 64 V N 1.650 121.533 119.914 -0.053 0.000 5.164 64 V HA 0.380 4.500 4.120 0.000 0.000 0.266 64 V C 1.197 177.275 176.094 -0.027 0.000 1.222 64 V CA 0.330 62.591 62.300 -0.065 0.000 0.667 64 V CB -0.010 31.755 31.823 -0.096 0.000 1.200 64 V HN 0.698 nan 8.190 nan 0.000 0.347 65 A N -1.132 121.678 122.820 -0.017 0.000 2.307 65 A HA 0.320 4.640 4.320 0.000 0.000 0.227 65 A C -0.511 177.090 177.584 0.028 0.000 2.319 65 A CA -0.410 51.635 52.037 0.013 0.000 1.868 65 A CB -0.533 18.485 19.000 0.030 0.000 0.663 65 A HN 0.456 nan 8.150 nan 0.000 0.871 66 V N 2.808 122.731 119.914 0.016 0.000 2.278 66 V HA 0.054 4.174 4.120 0.000 0.000 0.235 66 V C 1.341 177.464 176.094 0.049 0.000 1.281 66 V CA 1.353 63.671 62.300 0.030 0.000 1.351 66 V CB -1.427 30.404 31.823 0.014 0.000 1.411 66 V HN 0.681 nan 8.190 nan 0.000 0.491 67 T N 2.484 117.082 114.554 0.074 0.000 2.732 67 T HA 0.399 4.749 4.350 0.000 0.000 0.365 67 T C 0.037 174.808 174.700 0.118 0.000 1.077 67 T CA -0.092 62.069 62.100 0.101 0.000 1.044 67 T CB 0.859 69.818 68.868 0.152 0.000 1.220 67 T HN 0.376 nan 8.240 nan 0.000 0.517 68 V N 0.814 120.839 119.914 0.185 0.000 2.874 68 V HA 0.141 4.261 4.120 0.000 0.000 0.251 68 V C -1.087 175.161 176.094 0.257 0.000 1.750 68 V CA -0.802 61.607 62.300 0.181 0.000 0.858 68 V CB 1.062 32.942 31.823 0.095 0.000 1.228 68 V HN 0.900 nan 8.190 nan 0.000 0.487 69 H N 3.216 122.299 119.070 0.022 0.000 2.496 69 H HA 0.902 5.458 4.556 -0.000 0.000 0.342 69 H C -0.364 174.968 175.328 0.007 0.000 1.170 69 H CA -0.649 55.408 56.048 0.014 0.000 1.274 69 H CB 2.380 32.152 29.762 0.017 0.000 1.538 69 H HN 0.592 nan 8.280 nan 0.000 0.542 70 V N -2.180 117.801 119.914 0.111 0.000 3.301 70 V HA 0.463 4.583 4.120 0.000 0.000 0.291 70 V C -0.108 175.997 176.094 0.018 0.000 1.549 70 V CA -0.643 61.687 62.300 0.050 0.000 1.061 70 V CB 1.268 33.106 31.823 0.024 0.000 1.154 70 V HN 0.816 nan 8.190 nan 0.000 0.466 71 A N -0.639 122.180 122.820 -0.003 0.000 2.431 71 A HA 0.467 4.787 4.320 0.000 0.000 0.239 71 A C 0.810 178.378 177.584 -0.026 0.000 1.230 71 A CA 0.134 52.161 52.037 -0.016 0.000 0.928 71 A CB 0.031 19.018 19.000 -0.022 0.000 1.006 71 A HN 0.779 nan 8.150 nan 0.000 0.520 72 K N 0.633 121.016 120.400 -0.028 0.000 3.163 72 K HA 0.195 4.515 4.320 0.000 0.000 0.186 72 K C -2.163 174.423 176.600 -0.025 0.000 1.111 72 K CA -1.526 54.741 56.287 -0.033 0.000 0.918 72 K CB 1.439 33.909 32.500 -0.049 0.000 1.059 72 K HN 0.182 nan 8.250 nan 0.000 0.558 73 P HA -0.193 nan 4.420 nan 0.000 0.215 73 P C 1.326 178.616 177.300 -0.017 0.000 1.153 73 P CA 1.363 64.453 63.100 -0.017 0.000 0.853 73 P CB 0.175 31.862 31.700 -0.022 0.000 0.788 74 G N -0.397 108.391 108.800 -0.019 0.000 2.615 74 G HA2 -0.079 3.881 3.960 0.000 0.000 0.213 74 G HA3 -0.079 3.881 3.960 0.000 0.000 0.213 74 G C 1.350 176.239 174.900 -0.018 0.000 1.135 74 G CA 0.392 45.481 45.100 -0.018 0.000 0.772 74 G HN 0.265 nan 8.290 nan 0.000 0.542 75 V N -0.574 119.328 119.914 -0.020 0.000 3.048 75 V HA -0.017 4.103 4.120 0.000 0.000 0.241 75 V C 2.697 178.784 176.094 -0.013 0.000 1.129 75 V CA 0.597 62.885 62.300 -0.020 0.000 1.128 75 V CB 0.463 32.267 31.823 -0.031 0.000 0.849 75 V HN 0.188 nan 8.190 nan 0.000 0.475 76 V N 0.763 120.671 119.914 -0.010 0.000 2.287 76 V HA -0.250 3.870 4.120 0.000 0.000 0.248 76 V C 2.433 178.525 176.094 -0.003 0.000 1.053 76 V CA 1.873 64.171 62.300 -0.003 0.000 1.027 76 V CB -0.697 31.126 31.823 0.001 0.000 0.646 76 V HN 0.369 nan 8.190 nan 0.000 0.447 77 I N 0.578 121.145 120.570 -0.006 0.000 2.194 77 I HA -0.170 4.000 4.170 0.000 0.000 0.246 77 I C 2.332 178.446 176.117 -0.005 0.000 1.093 77 I CA 1.936 63.232 61.300 -0.006 0.000 1.355 77 I CB -1.912 36.083 38.000 -0.008 0.000 1.046 77 I HN 0.559 nan 8.210 nan 0.000 0.413 78 G N 0.768 109.564 108.800 -0.006 0.000 2.900 78 G HA2 -0.366 3.594 3.960 0.000 0.000 0.223 78 G HA3 -0.366 3.594 3.960 0.000 0.000 0.223 78 G C 0.979 175.876 174.900 -0.006 0.000 1.293 78 G CA 0.519 45.615 45.100 -0.006 0.000 0.792 78 G HN 0.480 nan 8.290 nan 0.000 0.527 79 R N -1.112 119.385 120.500 -0.006 0.000 2.524 79 R HA 0.467 4.807 4.340 0.000 0.000 0.163 79 R C 1.061 177.358 176.300 -0.006 0.000 1.269 79 R CA 1.360 57.457 56.100 -0.006 0.000 0.847 79 R CB -0.527 29.770 30.300 -0.005 0.000 1.381 79 R HN 2.042 nan 8.270 nan 0.000 0.552 80 G N -0.277 108.519 108.800 -0.006 0.000 2.284 80 G HA2 -0.270 3.690 3.960 0.000 0.000 0.261 80 G HA3 -0.270 3.690 3.960 0.000 0.000 0.261 80 G C 0.647 175.544 174.900 -0.005 0.000 0.997 80 G CA 0.215 45.311 45.100 -0.006 0.000 0.621 80 G HN 1.536 nan 8.290 nan 0.000 0.534 81 G N -0.835 107.962 108.800 -0.005 0.000 3.800 81 G HA2 0.237 4.197 3.960 0.000 0.000 0.221 81 G HA3 0.237 4.197 3.960 0.000 0.000 0.221 81 G C 0.277 175.175 174.900 -0.003 0.000 0.893 81 G CA 0.898 45.996 45.100 -0.004 0.000 0.986 81 G HN 0.740 nan 8.290 nan 0.000 0.719 82 E N 0.538 120.736 120.200 -0.003 0.000 2.435 82 E HA 0.201 4.551 4.350 0.000 0.000 0.195 82 E C 2.011 178.610 176.600 -0.002 0.000 1.029 82 E CA 1.043 57.441 56.400 -0.003 0.000 0.865 82 E CB 0.063 29.761 29.700 -0.003 0.000 0.833 82 E HN 0.586 nan 8.360 nan 0.000 0.510 83 R N -0.679 119.820 120.500 -0.001 0.000 2.306 83 R HA 0.293 4.633 4.340 0.000 0.000 0.183 83 R C 2.052 178.353 176.300 0.001 0.000 0.937 83 R CA 0.410 56.510 56.100 0.000 0.000 1.118 83 R CB -0.386 29.914 30.300 -0.000 0.000 1.224 83 R HN 0.267 nan 8.270 nan 0.000 0.597 84 I N 1.774 122.345 120.570 0.000 0.000 3.055 84 I HA -0.239 3.931 4.170 0.000 0.000 0.277 84 I C 1.638 177.755 176.117 0.001 0.000 1.306 84 I CA 0.972 62.273 61.300 0.001 0.000 1.426 84 I CB 0.001 38.000 38.000 -0.000 0.000 1.081 84 I HN 0.166 nan 8.210 nan 0.000 0.502 85 R N 0.384 120.884 120.500 -0.000 0.000 2.064 85 R HA -0.009 4.331 4.340 0.000 0.000 0.210 85 R C 2.146 178.445 176.300 -0.001 0.000 1.221 85 R CA 1.953 58.052 56.100 -0.001 0.000 1.055 85 R CB -0.964 29.334 30.300 -0.002 0.000 0.946 85 R HN 0.240 nan 8.270 nan 0.000 0.459 86 V N 0.590 120.504 119.914 -0.000 0.000 2.363 86 V HA -0.279 3.841 4.120 0.000 0.000 0.254 86 V C 2.097 178.192 176.094 0.001 0.000 1.074 86 V CA 2.193 64.493 62.300 0.001 0.000 1.069 86 V CB -0.977 30.847 31.823 0.002 0.000 0.659 86 V HN 0.239 nan 8.190 nan 0.000 0.455 87 L N -0.426 120.798 121.223 0.003 0.000 2.044 87 L HA -0.015 4.325 4.340 0.000 0.000 0.205 87 L C 2.951 179.822 176.870 0.002 0.000 1.075 87 L CA 1.911 56.754 54.840 0.005 0.000 0.747 87 L CB -0.602 41.462 42.059 0.008 0.000 0.903 87 L HN 0.213 nan 8.230 nan 0.000 0.435 88 R N -0.031 120.470 120.500 0.001 0.000 2.377 88 R HA -0.148 4.192 4.340 0.000 0.000 0.207 88 R C 1.895 178.192 176.300 -0.005 0.000 1.075 88 R CA 0.686 56.785 56.100 -0.002 0.000 1.035 88 R CB 0.117 30.415 30.300 -0.002 0.000 0.857 88 R HN 0.311 nan 8.270 nan 0.000 0.475 89 E N 0.318 120.516 120.200 -0.004 0.000 2.166 89 E HA -0.064 4.286 4.350 0.000 0.000 0.192 89 E C 1.203 177.799 176.600 -0.005 0.000 0.967 89 E CA 0.511 56.908 56.400 -0.005 0.000 0.840 89 E CB 0.308 30.006 29.700 -0.004 0.000 0.795 89 E HN 0.285 nan 8.360 nan 0.000 0.470 90 E N 1.111 121.309 120.200 -0.003 0.000 2.463 90 E HA -0.145 4.205 4.350 0.000 0.000 0.201 90 E C 2.112 178.708 176.600 -0.005 0.000 1.045 90 E CA 0.130 56.529 56.400 -0.002 0.000 0.872 90 E CB -0.169 29.532 29.700 0.001 0.000 0.797 90 E HN 0.279 nan 8.360 nan 0.000 0.538 91 L N 0.173 121.392 121.223 -0.007 0.000 2.141 91 L HA -0.038 4.302 4.340 0.000 0.000 0.209 91 L C 2.050 178.909 176.870 -0.018 0.000 1.094 91 L CA 1.347 56.179 54.840 -0.012 0.000 0.763 91 L CB -0.123 41.928 42.059 -0.013 0.000 0.908 91 L HN 0.006 nan 8.230 nan 0.000 0.437 92 A N -0.680 122.130 122.820 -0.016 0.000 2.235 92 A HA 0.002 4.322 4.320 0.000 0.000 0.208 92 A C 1.462 179.035 177.584 -0.018 0.000 1.172 92 A CA 0.388 52.413 52.037 -0.019 0.000 0.786 92 A CB -0.231 18.759 19.000 -0.017 0.000 0.804 92 A HN 0.373 nan 8.150 nan 0.000 0.479 93 K N -0.708 119.684 120.400 -0.014 0.000 2.410 93 K HA 0.421 4.741 4.320 0.000 0.000 0.200 93 K C 0.565 177.157 176.600 -0.012 0.000 1.023 93 K CA 0.101 56.382 56.287 -0.011 0.000 1.149 93 K CB 0.112 32.607 32.500 -0.007 0.000 0.859 93 K HN 0.565 nan 8.250 nan 0.000 0.514 94 L N -1.177 120.036 121.223 -0.018 0.000 3.189 94 L HA 0.165 4.505 4.340 0.000 0.000 0.167 94 L C -0.518 176.332 176.870 -0.034 0.000 1.284 94 L CA -0.009 54.818 54.840 -0.021 0.000 0.916 94 L CB 0.546 42.596 42.059 -0.016 0.000 1.792 94 L HN -0.237 nan 8.230 nan 0.000 0.559 95 T N 1.508 116.038 114.554 -0.040 0.000 3.455 95 T HA 0.202 4.552 4.350 0.000 0.000 0.286 95 T C 1.012 175.682 174.700 -0.050 0.000 1.157 95 T CA 0.442 62.508 62.100 -0.057 0.000 1.090 95 T CB 0.376 69.204 68.868 -0.066 0.000 1.112 95 T HN 0.558 nan 8.240 nan 0.000 0.779 96 G N 2.081 110.852 108.800 -0.049 0.000 2.535 96 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 96 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 96 G C 1.301 176.172 174.900 -0.047 0.000 1.122 96 G CA 0.205 45.279 45.100 -0.043 0.000 0.769 96 G HN 0.552 nan 8.290 nan 0.000 0.549 97 K N 0.725 121.090 120.400 -0.060 0.000 2.555 97 K HA -0.016 4.304 4.320 0.000 0.000 0.193 97 K C 0.090 176.657 176.600 -0.055 0.000 1.032 97 K CA -0.181 56.068 56.287 -0.065 0.000 1.004 97 K CB -0.515 31.931 32.500 -0.090 0.000 0.804 97 K HN 0.401 nan 8.250 nan 0.000 0.496 98 N N 0.577 119.249 118.700 -0.046 0.000 2.570 98 N HA -0.217 4.523 4.740 0.000 0.000 0.293 98 N C -1.032 174.455 175.510 -0.039 0.000 1.522 98 N CA 0.497 53.525 53.050 -0.037 0.000 0.908 98 N CB -0.070 38.399 38.487 -0.029 0.000 1.002 98 N HN 0.087 nan 8.380 nan 0.000 0.474 99 V N 1.358 121.251 119.914 -0.035 0.000 3.102 99 V HA 0.880 5.000 4.120 0.000 0.000 0.312 99 V C 0.504 176.587 176.094 -0.020 0.000 1.135 99 V CA 0.253 62.533 62.300 -0.033 0.000 1.022 99 V CB 1.927 33.723 31.823 -0.044 0.000 1.056 99 V HN 0.749 nan 8.190 nan 0.000 0.436 100 A N 2.790 125.602 122.820 -0.014 0.000 2.847 100 A HA 0.594 4.914 4.320 0.000 0.000 0.194 100 A C 0.804 178.388 177.584 -0.000 0.000 1.893 100 A CA 1.086 53.120 52.037 -0.005 0.000 0.983 100 A CB -0.384 18.616 19.000 -0.001 0.000 1.762 100 A HN 1.819 nan 8.150 nan 0.000 0.802 101 L N -2.360 118.868 121.223 0.007 0.000 5.674 101 L HA 0.006 4.346 4.340 0.000 0.000 0.586 101 L C -1.015 175.866 176.870 0.018 0.000 0.599 101 L CA -0.330 54.519 54.840 0.014 0.000 2.453 101 L CB -0.534 41.531 42.059 0.010 0.000 1.794 101 L HN 0.604 nan 8.230 nan 0.000 0.546 102 N N 2.058 120.767 118.700 0.014 0.000 2.111 102 N HA -0.047 4.693 4.740 0.000 0.000 0.281 102 N C 0.214 175.731 175.510 0.012 0.000 1.384 102 N CA 0.585 53.641 53.050 0.010 0.000 0.994 102 N CB -0.006 38.487 38.487 0.010 0.000 1.411 102 N HN 0.077 nan 8.380 nan 0.000 0.485 103 V N 2.177 122.094 119.914 0.004 0.000 3.051 103 V HA 0.074 4.194 4.120 0.000 0.000 0.306 103 V C 0.727 176.795 176.094 -0.043 0.000 1.083 103 V CA -0.076 62.222 62.300 -0.003 0.000 1.104 103 V CB 1.022 32.844 31.823 -0.002 0.000 1.027 103 V HN 0.591 nan 8.190 nan 0.000 0.483 104 Q N 0.752 120.497 119.800 -0.093 0.000 2.687 104 Q HA 0.589 4.929 4.340 0.000 0.000 0.305 104 Q C -1.011 174.881 176.000 -0.180 0.000 1.006 104 Q CA -0.805 54.889 55.803 -0.181 0.000 0.763 104 Q CB 2.742 31.270 28.738 -0.349 0.000 1.506 104 Q HN 0.785 nan 8.270 nan 0.000 0.459 105 E N 0.015 120.107 120.200 -0.180 0.000 2.320 105 E HA 0.599 4.949 4.350 0.000 0.000 0.264 105 E C -1.552 174.992 176.600 -0.093 0.000 0.923 105 E CA -0.770 55.568 56.400 -0.104 0.000 0.796 105 E CB 2.121 31.783 29.700 -0.062 0.000 1.262 105 E HN 0.295 nan 8.360 nan 0.000 0.428 106 V N 2.811 122.713 119.914 -0.021 0.000 2.448 106 V HA 0.218 4.338 4.120 0.000 0.000 0.295 106 V C -1.010 175.086 176.094 0.004 0.000 1.025 106 V CA -0.929 61.383 62.300 0.019 0.000 0.859 106 V CB 1.367 33.228 31.823 0.063 0.000 0.988 106 V HN 0.632 nan 8.190 nan 0.000 0.431 107 Q N 4.212 124.015 119.800 0.004 0.000 2.295 107 Q HA 0.372 4.712 4.340 0.000 0.000 0.259 107 Q C 0.366 176.365 176.000 -0.002 0.000 0.976 107 Q CA 0.158 55.958 55.803 -0.004 0.000 0.923 107 Q CB 0.029 28.764 28.738 -0.005 0.000 1.185 107 Q HN 0.690 nan 8.270 nan 0.000 0.410 108 N N 3.099 121.794 118.700 -0.008 0.000 2.385 108 N HA -0.117 4.623 4.740 0.000 0.000 0.290 108 N C -2.048 173.457 175.510 -0.009 0.000 1.440 108 N CA 0.244 53.288 53.050 -0.010 0.000 0.633 108 N CB 0.253 38.735 38.487 -0.010 0.000 0.927 108 N HN 0.475 nan 8.380 nan 0.000 0.496 109 P HA -0.057 nan 4.420 nan 0.000 0.231 109 P C 0.115 177.403 177.300 -0.020 0.000 1.158 109 P CA 0.942 64.032 63.100 -0.017 0.000 0.763 109 P CB 0.121 31.805 31.700 -0.028 0.000 0.805 110 N N -0.746 117.943 118.700 -0.018 0.000 2.320 110 N HA 0.180 4.920 4.740 0.000 0.000 0.237 110 N C 0.643 176.146 175.510 -0.012 0.000 1.129 110 N CA 0.083 53.122 53.050 -0.019 0.000 0.854 110 N CB 0.051 38.526 38.487 -0.019 0.000 1.083 110 N HN 0.047 nan 8.380 nan 0.000 0.504 111 L N -1.082 120.135 121.223 -0.009 0.000 3.128 111 L HA 0.218 4.558 4.340 0.000 0.000 0.277 111 L C 0.097 176.966 176.870 -0.002 0.000 1.171 111 L CA 0.189 55.026 54.840 -0.005 0.000 1.008 111 L CB 0.341 42.396 42.059 -0.006 0.000 1.442 111 L HN -0.001 nan 8.230 nan 0.000 0.584 112 S N -0.069 115.628 115.700 -0.004 0.000 2.400 112 S HA 0.514 4.984 4.470 0.000 0.000 0.295 112 S C 1.353 175.940 174.600 -0.021 0.000 1.113 112 S CA 0.009 58.207 58.200 -0.004 0.000 1.064 112 S CB 1.335 64.537 63.200 0.004 0.000 0.990 112 S HN 0.208 nan 8.310 nan 0.000 0.502 113 A N 5.780 128.583 122.820 -0.029 0.000 1.865 113 A HA 0.066 4.386 4.320 0.000 0.000 0.217 113 A C -0.305 177.230 177.584 -0.082 0.000 1.191 113 A CA 1.281 53.283 52.037 -0.059 0.000 0.623 113 A CB -2.057 16.892 19.000 -0.084 0.000 0.826 113 A HN 0.677 nan 8.150 nan 0.000 0.444 114 P HA -0.196 nan 4.420 nan 0.000 0.218 114 P C 1.497 178.762 177.300 -0.058 0.000 1.147 114 P CA 1.205 64.264 63.100 -0.068 0.000 0.827 114 P CB -0.013 31.669 31.700 -0.030 0.000 0.778 115 L N -1.601 119.596 121.223 -0.045 0.000 2.185 115 L HA -0.056 4.284 4.340 0.000 0.000 0.198 115 L C 2.105 178.945 176.870 -0.050 0.000 1.079 115 L CA 0.752 55.568 54.840 -0.040 0.000 0.780 115 L CB -0.765 41.275 42.059 -0.032 0.000 0.955 115 L HN -0.261 nan 8.230 nan 0.000 0.462 116 V N 1.139 121.025 119.914 -0.048 0.000 2.311 116 V HA -0.444 3.676 4.120 0.000 0.000 0.259 116 V C 2.766 178.827 176.094 -0.055 0.000 1.086 116 V CA 2.208 64.480 62.300 -0.046 0.000 1.078 116 V CB -1.386 30.416 31.823 -0.035 0.000 0.668 116 V HN 0.647 nan 8.190 nan 0.000 0.452 117 A N -1.342 121.436 122.820 -0.070 0.000 1.873 117 A HA -0.254 4.066 4.320 0.000 0.000 0.215 117 A C 2.150 179.683 177.584 -0.086 0.000 1.186 117 A CA 1.800 53.787 52.037 -0.085 0.000 0.616 117 A CB -0.520 18.403 19.000 -0.128 0.000 0.823 117 A HN 0.623 nan 8.150 nan 0.000 0.442 118 Q N -0.809 118.945 119.800 -0.077 0.000 2.062 118 Q HA -0.291 4.049 4.340 0.000 0.000 0.209 118 Q C 2.386 178.370 176.000 -0.028 0.000 0.996 118 Q CA 2.147 57.928 55.803 -0.036 0.000 0.859 118 Q CB -0.266 28.481 28.738 0.016 0.000 0.920 118 Q HN 0.666 nan 8.270 nan 0.000 0.415 119 R N 0.112 120.582 120.500 -0.050 0.000 2.088 119 R HA -0.179 4.161 4.340 0.000 0.000 0.232 119 R C 2.246 178.495 176.300 -0.084 0.000 1.136 119 R CA 1.820 57.876 56.100 -0.073 0.000 0.926 119 R CB -0.378 29.871 30.300 -0.085 0.000 0.837 119 R HN 0.124 nan 8.270 nan 0.000 0.429 120 V N 1.074 120.945 119.914 -0.072 0.000 2.453 120 V HA -0.305 3.815 4.120 0.000 0.000 0.252 120 V C 2.385 178.456 176.094 -0.039 0.000 1.068 120 V CA 1.967 64.235 62.300 -0.055 0.000 1.070 120 V CB -0.925 30.881 31.823 -0.028 0.000 0.664 120 V HN 0.577 nan 8.190 nan 0.000 0.461 121 A N -0.286 122.506 122.820 -0.047 0.000 1.832 121 A HA -0.200 4.120 4.320 0.000 0.000 0.214 121 A C 2.150 179.718 177.584 -0.026 0.000 1.200 121 A CA 1.621 53.633 52.037 -0.042 0.000 0.610 121 A CB -0.584 18.369 19.000 -0.080 0.000 0.842 121 A HN 0.558 nan 8.150 nan 0.000 0.444 122 E N -0.154 120.036 120.200 -0.017 0.000 2.095 122 E HA -0.335 4.015 4.350 0.000 0.000 0.212 122 E C 2.294 178.873 176.600 -0.036 0.000 1.044 122 E CA 1.980 58.380 56.400 -0.001 0.000 0.857 122 E CB -0.394 29.306 29.700 -0.001 0.000 0.764 122 E HN 0.713 nan 8.360 nan 0.000 0.462 123 Q N 0.343 120.078 119.800 -0.107 0.000 1.935 123 Q HA -0.234 4.106 4.340 0.000 0.000 0.212 123 Q C 2.454 178.478 176.000 0.040 0.000 1.008 123 Q CA 1.817 57.514 55.803 -0.178 0.000 0.868 123 Q CB -0.479 28.034 28.738 -0.374 0.000 0.946 123 Q HN 0.377 nan 8.270 nan 0.000 0.418 124 I N 0.942 121.552 120.570 0.068 0.000 2.143 124 I HA -0.335 3.835 4.170 0.000 0.000 0.245 124 I C 2.172 178.336 176.117 0.080 0.000 1.068 124 I CA 1.592 62.961 61.300 0.115 0.000 1.326 124 I CB -0.513 37.540 38.000 0.088 0.000 1.028 124 I HN 0.341 nan 8.210 nan 0.000 0.412 125 E N 0.013 120.230 120.200 0.029 0.000 2.265 125 E HA -0.218 4.132 4.350 0.000 0.000 0.196 125 E C 1.927 178.535 176.600 0.014 0.000 0.996 125 E CA 0.518 56.916 56.400 -0.005 0.000 0.832 125 E CB -0.103 29.582 29.700 -0.023 0.000 0.756 125 E HN 0.350 nan 8.360 nan 0.000 0.491 126 R N 0.646 121.179 120.500 0.055 0.000 2.426 126 R HA 0.061 4.401 4.340 0.000 0.000 0.263 126 R C -0.324 176.050 176.300 0.124 0.000 0.961 126 R CA -0.030 56.117 56.100 0.078 0.000 1.086 126 R CB 0.115 30.463 30.300 0.080 0.000 1.186 126 R HN -0.067 nan 8.270 nan 0.000 0.537 127 R N -0.405 120.167 120.500 0.120 0.000 3.418 127 R HA -0.207 4.133 4.340 0.000 0.000 0.274 127 R C -0.855 175.543 176.300 0.164 0.000 1.108 127 R CA 0.612 56.787 56.100 0.125 0.000 0.741 127 R CB -2.370 27.981 30.300 0.085 0.000 1.223 127 R HN 0.200 nan 8.270 nan 0.000 0.434 128 F N 0.143 120.114 119.950 0.035 0.000 2.375 128 F HA 0.525 5.052 4.527 0.000 0.000 0.317 128 F C 0.852 176.674 175.800 0.038 0.000 1.124 128 F CA -0.054 57.965 58.000 0.031 0.000 1.050 128 F CB 0.750 39.764 39.000 0.024 0.000 1.314 128 F HN 0.163 nan 8.300 nan 0.000 0.511 129 A N 2.594 125.276 122.820 -0.230 0.000 2.527 129 A HA 0.446 4.766 4.320 0.000 0.000 0.313 129 A C 0.784 178.450 177.584 0.136 0.000 1.410 129 A CA -0.435 51.552 52.037 -0.085 0.000 1.060 129 A CB -0.804 18.050 19.000 -0.243 0.000 1.137 129 A HN 0.701 nan 8.150 nan 0.000 0.542 130 V N 3.730 123.727 119.914 0.139 0.000 2.244 130 V HA -0.382 3.738 4.120 0.000 0.000 0.248 130 V C 2.656 178.822 176.094 0.120 0.000 1.038 130 V CA 2.580 64.964 62.300 0.140 0.000 1.026 130 V CB -1.014 30.873 31.823 0.107 0.000 0.660 130 V HN 1.014 nan 8.190 nan 0.000 0.472 131 R N -0.538 120.015 120.500 0.087 0.000 2.185 131 R HA -0.219 4.121 4.340 0.000 0.000 0.247 131 R C 2.491 178.840 176.300 0.081 0.000 1.159 131 R CA 1.807 57.954 56.100 0.078 0.000 0.988 131 R CB -0.152 30.186 30.300 0.062 0.000 0.871 131 R HN 0.542 nan 8.270 nan 0.000 0.458 132 R N -0.585 119.968 120.500 0.089 0.000 2.056 132 R HA -0.001 4.339 4.340 0.000 0.000 0.227 132 R C 2.402 178.793 176.300 0.152 0.000 1.149 132 R CA 1.148 57.308 56.100 0.099 0.000 0.937 132 R CB -0.470 29.872 30.300 0.070 0.000 0.835 132 R HN 0.199 nan 8.270 nan 0.000 0.430 133 A N 1.580 124.547 122.820 0.245 0.000 1.958 133 A HA -0.217 4.103 4.320 0.000 0.000 0.221 133 A C 2.162 179.805 177.584 0.098 0.000 1.178 133 A CA 1.599 53.765 52.037 0.215 0.000 0.642 133 A CB -0.752 18.390 19.000 0.237 0.000 0.816 133 A HN 0.232 nan 8.150 nan 0.000 0.453 134 I N -0.755 119.869 120.570 0.090 0.000 2.072 134 I HA -0.277 3.893 4.170 0.000 0.000 0.235 134 I C 2.339 178.482 176.117 0.043 0.000 1.058 134 I CA 1.817 63.149 61.300 0.053 0.000 1.320 134 I CB -0.477 37.557 38.000 0.056 0.000 1.047 134 I HN 0.223 nan 8.210 nan 0.000 0.397 135 K N 0.449 120.881 120.400 0.055 0.000 2.366 135 K HA -0.242 4.078 4.320 0.000 0.000 0.202 135 K C 2.072 178.697 176.600 0.042 0.000 1.045 135 K CA 1.331 57.646 56.287 0.047 0.000 0.934 135 K CB -0.152 32.380 32.500 0.053 0.000 0.746 135 K HN 0.505 nan 8.250 nan 0.000 0.470 136 Q N -0.121 119.709 119.800 0.050 0.000 1.990 136 Q HA -0.019 4.321 4.340 0.000 0.000 0.195 136 Q C 2.353 178.365 176.000 0.019 0.000 0.977 136 Q CA 0.913 56.741 55.803 0.041 0.000 0.828 136 Q CB -0.223 28.551 28.738 0.059 0.000 0.896 136 Q HN 0.299 nan 8.270 nan 0.000 0.447 137 A N 0.952 123.779 122.820 0.010 0.000 1.940 137 A HA -0.227 4.093 4.320 0.000 0.000 0.221 137 A C 2.380 179.963 177.584 -0.001 0.000 1.190 137 A CA 1.946 53.980 52.037 -0.006 0.000 0.647 137 A CB -1.173 17.819 19.000 -0.013 0.000 0.821 137 A HN 0.236 nan 8.150 nan 0.000 0.457 138 V N -0.296 119.620 119.914 0.003 0.000 2.324 138 V HA -0.323 3.797 4.120 0.000 0.000 0.250 138 V C 2.803 178.902 176.094 0.007 0.000 1.060 138 V CA 2.311 64.611 62.300 0.000 0.000 1.042 138 V CB -0.717 31.106 31.823 0.001 0.000 0.650 138 V HN 0.587 nan 8.190 nan 0.000 0.450 139 Q N -0.188 119.618 119.800 0.011 0.000 2.020 139 Q HA -0.092 4.248 4.340 0.000 0.000 0.198 139 Q C 2.446 178.450 176.000 0.006 0.000 0.974 139 Q CA 1.343 57.154 55.803 0.012 0.000 0.829 139 Q CB -0.401 28.347 28.738 0.017 0.000 0.894 139 Q HN 0.612 nan 8.270 nan 0.000 0.433 140 R N -0.144 120.358 120.500 0.003 0.000 2.204 140 R HA -0.146 4.194 4.340 0.000 0.000 0.253 140 R C 2.187 178.484 176.300 -0.005 0.000 1.172 140 R CA 1.494 57.591 56.100 -0.004 0.000 0.994 140 R CB -0.312 29.980 30.300 -0.013 0.000 0.874 140 R HN 0.096 nan 8.270 nan 0.000 0.462 141 V N -0.041 119.872 119.914 -0.002 0.000 2.521 141 V HA -0.076 4.044 4.120 0.000 0.000 0.239 141 V C 1.928 178.025 176.094 0.005 0.000 1.053 141 V CA 0.975 63.276 62.300 0.000 0.000 1.073 141 V CB -0.235 31.591 31.823 0.004 0.000 0.746 141 V HN 0.161 nan 8.190 nan 0.000 0.476 142 M N 0.808 120.414 119.600 0.010 0.000 2.374 142 M HA -0.063 4.417 4.480 0.000 0.000 0.264 142 M C 1.550 177.855 176.300 0.009 0.000 1.067 142 M CA 1.558 56.867 55.300 0.015 0.000 1.103 142 M CB -0.597 32.015 32.600 0.021 0.000 1.402 142 M HN 0.370 nan 8.290 nan 0.000 0.444 143 E N 0.337 120.541 120.200 0.006 0.000 2.320 143 E HA 0.076 4.426 4.350 0.000 0.000 0.189 143 E C -0.790 175.810 176.600 -0.001 0.000 1.100 143 E CA 0.178 56.581 56.400 0.004 0.000 1.009 143 E CB -0.184 29.519 29.700 0.006 0.000 1.145 143 E HN 0.434 nan 8.360 nan 0.000 0.454 144 S N -1.818 113.880 115.700 -0.004 0.000 2.689 144 S HA 0.442 4.912 4.470 0.000 0.000 0.151 144 S C 0.567 175.158 174.600 -0.015 0.000 1.155 144 S CA -0.354 57.841 58.200 -0.009 0.000 1.144 144 S CB 0.455 63.649 63.200 -0.009 0.000 1.526 144 S HN 0.318 nan 8.310 nan 0.000 0.419 145 G N 2.342 111.131 108.800 -0.018 0.000 3.329 145 G HA2 -0.083 3.877 3.960 0.000 0.000 0.220 145 G HA3 -0.083 3.877 3.960 0.000 0.000 0.220 145 G C 0.793 175.665 174.900 -0.046 0.000 1.358 145 G CA 0.074 45.156 45.100 -0.031 0.000 0.856 145 G HN 2.178 nan 8.290 nan 0.000 0.551 146 A N 0.707 123.499 122.820 -0.047 0.000 2.641 146 A HA 0.300 4.620 4.320 0.000 0.000 0.228 146 A C 1.290 178.831 177.584 -0.071 0.000 1.049 146 A CA 2.129 54.126 52.037 -0.067 0.000 0.779 146 A CB 0.012 19.000 19.000 -0.021 0.000 0.947 146 A HN 1.016 nan 8.150 nan 0.000 0.498 147 K N 0.554 120.864 120.400 -0.149 0.000 2.367 147 K HA 0.323 4.643 4.320 0.000 0.000 0.194 147 K C 0.546 177.237 176.600 0.152 0.000 1.027 147 K CA 0.839 57.077 56.287 -0.082 0.000 1.075 147 K CB 0.079 32.386 32.500 -0.322 0.000 0.845 147 K HN 1.282 nan 8.250 nan 0.000 0.529 148 G N -0.161 108.741 108.800 0.169 0.000 2.402 148 G HA2 0.489 4.449 3.960 0.000 0.000 0.301 148 G HA3 0.489 4.449 3.960 0.000 0.000 0.301 148 G C -1.798 173.224 174.900 0.203 0.000 1.615 148 G CA -0.307 44.941 45.100 0.247 0.000 0.889 148 G HN 0.191 nan 8.290 nan 0.000 0.647 149 A N 0.724 123.611 122.820 0.112 0.000 2.533 149 A HA 1.032 5.352 4.320 0.000 0.000 0.293 149 A C -0.680 176.903 177.584 -0.003 0.000 1.228 149 A CA -0.336 51.750 52.037 0.080 0.000 0.689 149 A CB 2.304 21.335 19.000 0.051 0.000 1.303 149 A HN 1.492 nan 8.150 nan 0.000 0.444 150 K N -0.239 120.143 120.400 -0.031 0.000 2.622 150 K HA 0.514 4.834 4.320 0.000 0.000 0.263 150 K C -2.310 174.202 176.600 -0.148 0.000 0.947 150 K CA -0.436 55.738 56.287 -0.189 0.000 0.885 150 K CB 1.729 34.007 32.500 -0.369 0.000 1.362 150 K HN 0.684 nan 8.250 nan 0.000 0.413 151 V N 4.043 123.839 119.914 -0.198 0.000 2.735 151 V HA 0.625 4.745 4.120 0.000 0.000 0.310 151 V C -0.901 175.097 176.094 -0.160 0.000 1.061 151 V CA -0.888 61.348 62.300 -0.105 0.000 0.913 151 V CB 1.710 33.505 31.823 -0.046 0.000 1.005 151 V HN 0.630 nan 8.190 nan 0.000 0.428 152 I N 3.598 124.131 120.570 -0.061 0.000 2.497 152 I HA 0.417 4.587 4.170 0.000 0.000 0.284 152 I C -0.329 175.826 176.117 0.064 0.000 1.060 152 I CA -0.135 61.147 61.300 -0.030 0.000 1.071 152 I CB 1.974 39.950 38.000 -0.041 0.000 1.216 152 I HN 0.302 nan 8.210 nan 0.000 0.442 153 V N 5.715 125.672 119.914 0.072 0.000 2.509 153 V HA 0.417 4.537 4.120 0.000 0.000 0.284 153 V C 0.907 177.069 176.094 0.114 0.000 1.047 153 V CA -0.339 62.018 62.300 0.095 0.000 0.952 153 V CB 1.491 33.367 31.823 0.088 0.000 0.988 153 V HN 0.945 nan 8.190 nan 0.000 0.469 154 S N 4.545 120.323 115.700 0.131 0.000 2.330 154 S HA 0.216 4.686 4.470 0.000 0.000 0.204 154 S C 0.659 175.324 174.600 0.108 0.000 1.444 154 S CA 0.286 58.564 58.200 0.130 0.000 1.682 154 S CB -0.333 62.957 63.200 0.149 0.000 0.487 154 S HN 1.081 nan 8.310 nan 0.000 0.381 155 G N -2.414 106.447 108.800 0.103 0.000 2.735 155 G HA2 0.560 4.520 3.960 0.000 0.000 0.301 155 G HA3 0.560 4.520 3.960 0.000 0.000 0.301 155 G C -0.463 174.486 174.900 0.082 0.000 1.279 155 G CA -1.076 44.072 45.100 0.081 0.000 1.019 155 G HN 0.488 nan 8.290 nan 0.000 0.497 156 R N -1.541 118.980 120.500 0.036 0.000 3.762 156 R HA -0.139 4.201 4.340 0.000 0.000 0.328 156 R C 0.290 176.568 176.300 -0.036 0.000 1.164 156 R CA 0.197 56.282 56.100 -0.025 0.000 0.861 156 R CB -2.137 28.182 30.300 0.033 0.000 1.408 156 R HN 0.596 nan 8.270 nan 0.000 0.502 157 I N 0.886 121.462 120.570 0.011 0.000 2.821 157 I HA -0.114 4.056 4.170 0.000 0.000 0.294 157 I C 1.746 177.856 176.117 -0.010 0.000 1.210 157 I CA 2.096 63.415 61.300 0.032 0.000 1.430 157 I CB 0.297 38.322 38.000 0.042 0.000 1.356 157 I HN 0.607 nan 8.210 nan 0.000 0.563 158 G N 4.356 113.174 108.800 0.029 0.000 2.212 158 G HA2 -0.260 3.700 3.960 0.000 0.000 0.266 158 G HA3 -0.260 3.700 3.960 0.000 0.000 0.266 158 G C 1.008 175.860 174.900 -0.079 0.000 0.978 158 G CA 0.270 45.375 45.100 0.009 0.000 0.632 158 G HN 1.626 nan 8.290 nan 0.000 0.537 159 G N -0.961 107.671 108.800 -0.279 0.000 2.195 159 G HA2 0.260 4.220 3.960 0.000 0.000 0.224 159 G HA3 0.260 4.220 3.960 0.000 0.000 0.224 159 G C 1.063 175.612 174.900 -0.585 0.000 0.990 159 G CA 1.025 45.569 45.100 -0.928 0.000 0.639 159 G HN 2.358 nan 8.290 nan 0.000 0.514 160 A N 0.596 123.248 122.820 -0.280 0.000 2.616 160 A HA 0.251 4.571 4.320 0.000 0.000 0.242 160 A C 1.206 178.685 177.584 -0.175 0.000 0.987 160 A CA 1.818 53.754 52.037 -0.168 0.000 0.800 160 A CB -0.037 18.907 19.000 -0.095 0.000 0.883 160 A HN 0.977 nan 8.150 nan 0.000 0.496 161 E N 1.214 121.341 120.200 -0.121 0.000 2.463 161 E HA -0.148 4.202 4.350 0.000 0.000 0.201 161 E C 0.266 176.832 176.600 -0.056 0.000 1.045 161 E CA 1.129 57.477 56.400 -0.087 0.000 0.872 161 E CB 0.013 29.679 29.700 -0.056 0.000 0.797 161 E HN 0.742 nan 8.360 nan 0.000 0.538 162 Q N -0.243 119.525 119.800 -0.053 0.000 2.269 162 Q HA 0.420 4.760 4.340 0.000 0.000 0.263 162 Q C -0.881 175.107 176.000 -0.021 0.000 0.983 162 Q CA -0.547 55.239 55.803 -0.028 0.000 0.777 162 Q CB 1.027 29.753 28.738 -0.020 0.000 1.273 162 Q HN 0.077 nan 8.270 nan 0.000 0.440 163 A N 3.964 126.781 122.820 -0.005 0.000 2.616 163 A HA 0.151 4.471 4.320 0.000 0.000 0.234 163 A C -0.086 177.507 177.584 0.015 0.000 1.024 163 A CA 0.666 52.711 52.037 0.012 0.000 0.758 163 A CB 0.095 19.110 19.000 0.026 0.000 0.939 163 A HN 0.799 nan 8.150 nan 0.000 0.510 164 R N 0.406 120.922 120.500 0.026 0.000 3.003 164 R HA 0.815 5.155 4.340 0.000 0.000 0.251 164 R C -1.334 174.999 176.300 0.055 0.000 1.265 164 R CA -0.855 55.264 56.100 0.032 0.000 1.026 164 R CB 1.550 31.865 30.300 0.024 0.000 1.307 164 R HN 0.568 nan 8.270 nan 0.000 0.475 165 T N 1.250 115.844 114.554 0.067 0.000 3.335 165 T HA 0.155 4.505 4.350 0.000 0.000 0.321 165 T C -1.540 173.239 174.700 0.132 0.000 0.960 165 T CA -0.559 61.602 62.100 0.101 0.000 1.034 165 T CB 1.689 70.623 68.868 0.109 0.000 1.040 165 T HN 0.329 nan 8.240 nan 0.000 0.454 166 E N 1.997 122.279 120.200 0.136 0.000 2.146 166 E HA 0.460 4.810 4.350 0.000 0.000 0.282 166 E C -0.540 176.183 176.600 0.205 0.000 0.989 166 E CA -0.469 56.026 56.400 0.158 0.000 0.799 166 E CB 0.659 30.427 29.700 0.113 0.000 1.088 166 E HN 0.517 nan 8.360 nan 0.000 0.397 167 W N 3.492 124.795 121.300 0.004 0.000 1.648 167 W HA 0.573 5.233 4.660 -0.000 0.000 0.636 167 W C -0.097 176.419 176.519 -0.005 0.000 1.514 167 W CA 0.939 58.278 57.345 -0.010 0.000 1.535 167 W CB -0.139 29.310 29.460 -0.018 0.000 3.325 167 W HN 0.612 nan 8.180 nan 0.000 0.781 168 A N 0.018 122.941 122.820 0.173 0.000 2.435 168 A HA 0.432 4.752 4.320 0.000 0.000 0.686 168 A C -0.707 176.746 177.584 -0.219 0.000 0.138 168 A CA -0.394 51.667 52.037 0.039 0.000 0.024 168 A CB -1.726 17.298 19.000 0.041 0.000 3.974 168 A HN 2.049 nan 8.150 nan 0.000 0.548 169 A N 2.348 125.092 122.820 -0.125 0.000 2.592 169 A HA 0.695 5.015 4.320 0.000 0.000 0.300 169 A C -0.927 176.631 177.584 -0.044 0.000 0.994 169 A CA 0.268 52.200 52.037 -0.174 0.000 0.707 169 A CB 0.536 19.281 19.000 -0.425 0.000 1.273 169 A HN 1.699 nan 8.150 nan 0.000 0.413 170 Q N 0.064 119.855 119.800 -0.016 0.000 2.528 170 Q HA 0.705 5.045 4.340 0.000 0.000 0.289 170 Q C 0.244 176.273 176.000 0.048 0.000 1.091 170 Q CA -0.427 55.394 55.803 0.029 0.000 0.797 170 Q CB 2.141 30.901 28.738 0.037 0.000 1.466 170 Q HN 2.637 nan 8.270 nan 0.000 0.436 171 G N 1.124 109.962 108.800 0.065 0.000 2.967 171 G HA2 -0.288 3.672 3.960 0.000 0.000 0.684 171 G HA3 -0.288 3.672 3.960 0.000 0.000 0.684 171 G C -0.747 174.219 174.900 0.109 0.000 1.596 171 G CA -0.513 44.646 45.100 0.098 0.000 1.102 171 G HN 0.574 nan 8.290 nan 0.000 0.596 172 R N -0.789 119.783 120.500 0.119 0.000 2.505 172 R HA 0.173 4.513 4.340 0.000 0.000 0.274 172 R C 0.625 176.841 176.300 -0.140 0.000 0.955 172 R CA 0.972 57.063 56.100 -0.014 0.000 1.109 172 R CB 0.188 30.488 30.300 0.001 0.000 0.890 172 R HN 0.699 nan 8.270 nan 0.000 0.415 173 V N 3.476 123.212 119.914 -0.296 0.000 3.374 173 V HA 0.090 4.210 4.120 0.000 0.000 0.486 173 V C -2.001 173.937 176.094 -0.260 0.000 1.595 173 V CA -0.986 61.157 62.300 -0.262 0.000 1.863 173 V CB 0.650 32.436 31.823 -0.062 0.000 1.242 173 V HN 0.799 nan 8.190 nan 0.000 0.631 174 P HA 0.117 nan 4.420 nan 0.000 0.266 174 P C 0.340 177.602 177.300 -0.064 0.000 1.193 174 P CA 0.590 63.573 63.100 -0.195 0.000 0.770 174 P CB 1.581 33.147 31.700 -0.223 0.000 0.836 175 L N 1.012 122.283 121.223 0.080 0.000 2.854 175 L HA 0.154 4.494 4.340 0.000 0.000 0.249 175 L C 1.868 178.878 176.870 0.232 0.000 1.091 175 L CA 0.078 55.017 54.840 0.166 0.000 0.935 175 L CB -0.660 41.504 42.059 0.175 0.000 1.367 175 L HN 0.302 nan 8.230 nan 0.000 0.524 176 H N -0.082 118.997 119.070 0.015 0.000 2.563 176 H HA 0.036 4.592 4.556 0.000 0.000 0.272 176 H C 0.702 176.108 175.328 0.131 0.000 1.005 176 H CA 0.370 56.442 56.048 0.040 0.000 1.171 176 H CB -0.034 29.727 29.762 -0.002 0.000 1.351 176 H HN -0.009 nan 8.280 nan 0.000 0.602 177 T N 1.243 115.929 114.554 0.221 0.000 2.743 177 T HA 0.151 4.501 4.350 0.000 0.000 0.292 177 T C 1.280 176.073 174.700 0.155 0.000 0.972 177 T CA -0.688 61.503 62.100 0.151 0.000 0.967 177 T CB 0.095 69.007 68.868 0.073 0.000 0.926 177 T HN 0.006 nan 8.240 nan 0.000 0.459 178 L N 4.375 125.660 121.223 0.104 0.000 1.994 178 L HA 0.024 4.364 4.340 0.000 0.000 0.208 178 L C 2.623 179.503 176.870 0.016 0.000 1.071 178 L CA 1.509 56.341 54.840 -0.013 0.000 0.745 178 L CB -1.168 40.812 42.059 -0.131 0.000 0.892 178 L HN 0.686 nan 8.230 nan 0.000 0.431 179 R N 0.902 121.424 120.500 0.037 0.000 2.425 179 R HA -0.105 4.235 4.340 0.000 0.000 0.206 179 R C 1.593 177.963 176.300 0.115 0.000 1.117 179 R CA 0.745 56.880 56.100 0.059 0.000 1.098 179 R CB -0.162 30.172 30.300 0.057 0.000 0.843 179 R HN 0.341 nan 8.270 nan 0.000 0.480 180 A N 1.449 124.349 122.820 0.134 0.000 1.819 180 A HA -0.147 4.173 4.320 0.000 0.000 0.215 180 A C 0.564 178.322 177.584 0.290 0.000 1.226 180 A CA 1.137 53.314 52.037 0.233 0.000 0.608 180 A CB -0.323 18.770 19.000 0.156 0.000 0.877 180 A HN 0.629 nan 8.150 nan 0.000 0.452 181 N N -1.845 116.976 118.700 0.201 0.000 2.468 181 N HA -0.104 4.636 4.740 0.000 0.000 0.274 181 N C -1.187 174.451 175.510 0.213 0.000 1.380 181 N CA 0.815 53.955 53.050 0.150 0.000 0.782 181 N CB -1.603 36.945 38.487 0.101 0.000 0.898 181 N HN 0.522 nan 8.380 nan 0.000 0.496 182 I N 1.155 121.829 120.570 0.173 0.000 2.586 182 I HA 0.256 4.426 4.170 0.000 0.000 0.288 182 I C -0.366 175.815 176.117 0.108 0.000 1.147 182 I CA -0.934 60.480 61.300 0.190 0.000 1.047 182 I CB 1.700 39.846 38.000 0.243 0.000 1.244 182 I HN 0.347 nan 8.210 nan 0.000 0.429 183 D N 4.808 125.255 120.400 0.079 0.000 2.390 183 D HA 0.061 4.701 4.640 0.000 0.000 0.249 183 D C -1.225 175.084 176.300 0.014 0.000 1.144 183 D CA 0.533 54.559 54.000 0.042 0.000 0.880 183 D CB 0.762 41.574 40.800 0.020 0.000 1.182 183 D HN 0.385 nan 8.370 nan 0.000 0.451 184 Y N 2.018 122.223 120.300 -0.158 0.000 2.352 184 Y HA 0.584 5.134 4.550 0.000 0.000 0.339 184 Y C -0.284 175.511 175.900 -0.175 0.000 0.992 184 Y CA -0.726 57.181 58.100 -0.323 0.000 1.100 184 Y CB 1.703 39.886 38.460 -0.462 0.000 1.192 184 Y HN 0.327 nan 8.280 nan 0.000 0.458 185 G N 6.056 114.332 108.800 -0.874 0.000 2.723 185 G HA2 0.423 4.383 3.960 0.000 0.000 0.295 185 G HA3 0.423 4.383 3.960 0.000 0.000 0.295 185 G C -2.337 172.200 174.900 -0.606 0.000 1.464 185 G CA -0.559 44.196 45.100 -0.576 0.000 1.012 185 G HN 0.575 nan 8.290 nan 0.000 0.522 186 F N 2.826 122.451 119.950 -0.543 0.000 2.425 186 F HA 0.813 5.340 4.527 -0.000 0.000 0.331 186 F C -0.061 175.668 175.800 -0.118 0.000 1.085 186 F CA -1.647 56.184 58.000 -0.282 0.000 1.028 186 F CB 2.129 41.102 39.000 -0.046 0.000 1.177 186 F HN 0.661 nan 8.300 nan 0.000 0.487 187 A N 7.394 129.584 122.820 -1.049 0.000 2.414 187 A HA 0.528 4.848 4.320 0.000 0.000 0.286 187 A C -1.553 175.399 177.584 -1.054 0.000 1.073 187 A CA -0.706 50.808 52.037 -0.871 0.000 0.727 187 A CB 0.861 19.646 19.000 -0.357 0.000 1.215 187 A HN 0.896 nan 8.150 nan 0.000 0.430 188 L N 2.010 122.691 121.223 -0.903 0.000 2.475 188 L HA 0.750 5.090 4.340 0.000 0.000 0.253 188 L C 0.220 176.953 176.870 -0.228 0.000 1.198 188 L CA 0.553 55.135 54.840 -0.431 0.000 0.814 188 L CB 1.607 43.534 42.059 -0.220 0.000 1.134 188 L HN 1.195 nan 8.230 nan 0.000 0.478 189 A N 4.487 127.247 122.820 -0.100 0.000 3.200 189 A HA 0.260 4.580 4.320 0.000 0.000 0.274 189 A C 0.086 177.641 177.584 -0.049 0.000 1.220 189 A CA -0.585 51.408 52.037 -0.073 0.000 0.904 189 A CB 0.105 19.078 19.000 -0.044 0.000 1.415 189 A HN 0.849 nan 8.150 nan 0.000 0.630 190 R N 0.427 120.889 120.500 -0.064 0.000 2.862 190 R HA 0.346 4.686 4.340 0.000 0.000 0.267 190 R C -0.528 175.705 176.300 -0.112 0.000 0.995 190 R CA 1.352 57.412 56.100 -0.067 0.000 1.140 190 R CB 0.338 30.597 30.300 -0.069 0.000 1.031 190 R HN 0.496 nan 8.270 nan 0.000 0.459 191 T N 0.370 114.826 114.554 -0.163 0.000 2.802 191 T HA 0.034 4.384 4.350 0.000 0.000 0.311 191 T C 0.616 175.116 174.700 -0.333 0.000 1.405 191 T CA -0.204 61.699 62.100 -0.328 0.000 1.016 191 T CB 1.485 69.981 68.868 -0.620 0.000 1.352 191 T HN 0.720 nan 8.240 nan 0.000 0.498 192 T N 0.259 114.580 114.554 -0.389 0.000 2.720 192 T HA -0.177 4.173 4.350 0.000 0.000 0.268 192 T C 1.683 176.299 174.700 -0.139 0.000 1.037 192 T CA 2.512 64.482 62.100 -0.217 0.000 1.144 192 T CB -0.414 68.367 68.868 -0.146 0.000 0.864 192 T HN 0.683 nan 8.240 nan 0.000 0.444 193 Y N -0.231 120.079 120.300 0.017 0.000 2.509 193 Y HA 0.628 5.178 4.550 -0.000 0.000 0.270 193 Y C 0.862 176.774 175.900 0.020 0.000 1.103 193 Y CA -0.596 57.514 58.100 0.017 0.000 1.278 193 Y CB -0.325 38.146 38.460 0.018 0.000 1.087 193 Y HN 0.319 nan 8.280 nan 0.000 0.542 194 G N 0.014 108.882 108.800 0.113 0.000 2.402 194 G HA2 0.372 4.332 3.960 0.000 0.000 0.301 194 G HA3 0.372 4.332 3.960 0.000 0.000 0.301 194 G C -1.196 173.763 174.900 0.098 0.000 1.615 194 G CA -0.519 44.681 45.100 0.165 0.000 0.889 194 G HN 0.174 nan 8.290 nan 0.000 0.647 195 V N 0.223 120.180 119.914 0.073 0.000 3.803 195 V HA 0.533 4.653 4.120 0.000 0.000 0.300 195 V C 0.811 176.973 176.094 0.112 0.000 1.111 195 V CA 1.130 63.469 62.300 0.066 0.000 1.189 195 V CB 0.658 32.524 31.823 0.072 0.000 1.118 195 V HN 1.882 nan 8.190 nan 0.000 0.486 196 L N -1.119 120.170 121.223 0.110 0.000 4.846 196 L HA 0.546 4.886 4.340 0.000 0.000 0.248 196 L C -0.350 176.602 176.870 0.136 0.000 1.110 196 L CA -0.306 54.616 54.840 0.136 0.000 1.271 196 L CB -0.602 41.545 42.059 0.147 0.000 1.907 196 L HN 0.814 nan 8.230 nan 0.000 0.624 197 G N 1.426 110.362 108.800 0.227 0.000 2.683 197 G HA2 0.594 4.554 3.960 0.000 0.000 0.260 197 G HA3 0.594 4.554 3.960 0.000 0.000 0.260 197 G C -0.626 174.404 174.900 0.216 0.000 1.238 197 G CA -0.336 44.944 45.100 0.301 0.000 0.934 197 G HN 0.728 nan 8.290 nan 0.000 0.534 198 V N 0.648 120.661 119.914 0.165 0.000 2.610 198 V HA 0.293 4.413 4.120 0.000 0.000 0.298 198 V C -0.301 175.883 176.094 0.151 0.000 1.067 198 V CA -0.833 61.535 62.300 0.114 0.000 0.894 198 V CB 1.816 33.645 31.823 0.009 0.000 1.015 198 V HN 0.773 nan 8.190 nan 0.000 0.432 199 K N 3.042 123.561 120.400 0.198 0.000 2.098 199 K HA 0.877 5.197 4.320 0.000 0.000 0.261 199 K C -0.297 176.380 176.600 0.129 0.000 0.987 199 K CA -0.468 55.936 56.287 0.194 0.000 0.916 199 K CB 2.080 34.842 32.500 0.437 0.000 1.039 199 K HN 0.761 nan 8.250 nan 0.000 0.455 200 A N 2.631 125.447 122.820 -0.006 0.000 2.385 200 A HA 0.511 4.831 4.320 0.000 0.000 0.290 200 A C -1.769 175.857 177.584 0.071 0.000 1.094 200 A CA -0.681 51.387 52.037 0.051 0.000 0.729 200 A CB 0.472 19.431 19.000 -0.067 0.000 1.194 200 A HN 0.566 nan 8.150 nan 0.000 0.442 201 Y N 1.529 121.799 120.300 -0.051 0.000 2.341 201 Y HA 0.651 5.201 4.550 0.000 0.000 0.338 201 Y C -0.083 175.833 175.900 0.027 0.000 0.965 201 Y CA -1.344 56.767 58.100 0.020 0.000 1.108 201 Y CB 1.742 40.219 38.460 0.028 0.000 1.180 201 Y HN 0.511 nan 8.280 nan 0.000 0.458 202 I N 4.913 125.594 120.570 0.184 0.000 2.542 202 I HA 0.149 4.319 4.170 0.000 0.000 0.278 202 I C -0.996 175.234 176.117 0.188 0.000 1.069 202 I CA -0.662 60.726 61.300 0.147 0.000 1.100 202 I CB 0.851 38.893 38.000 0.069 0.000 1.204 202 I HN 0.374 nan 8.210 nan 0.000 0.470 203 F N 8.947 128.936 119.950 0.064 0.000 2.506 203 F HA 0.586 5.113 4.527 -0.000 0.000 0.371 203 F C -0.697 175.126 175.800 0.039 0.000 1.078 203 F CA -0.479 57.555 58.000 0.057 0.000 1.195 203 F CB 0.434 39.469 39.000 0.058 0.000 1.099 203 F HN 0.287 nan 8.300 nan 0.000 0.548 204 L N 4.124 125.088 121.223 -0.432 0.000 2.415 204 L HA 0.999 5.339 4.340 0.000 0.000 0.256 204 L C 0.060 176.653 176.870 -0.460 0.000 1.010 204 L CA -0.433 54.111 54.840 -0.494 0.000 0.826 204 L CB 1.115 43.060 42.059 -0.189 0.000 1.405 204 L HN 1.033 nan 8.230 nan 0.000 0.410 205 G N 0.131 108.711 108.800 -0.367 0.000 2.578 205 G HA2 -0.117 3.843 3.960 0.000 0.000 0.275 205 G HA3 -0.117 3.843 3.960 0.000 0.000 0.275 205 G C -0.004 174.782 174.900 -0.189 0.000 1.271 205 G CA 1.140 46.117 45.100 -0.204 0.000 0.941 205 G HN 1.298 nan 8.290 nan 0.000 0.564 206 E N -3.682 116.506 120.200 -0.020 0.000 3.284 206 E HA 0.234 4.584 4.350 0.000 0.000 0.250 206 E C 1.141 177.796 176.600 0.090 0.000 1.167 206 E CA 0.042 56.505 56.400 0.105 0.000 1.689 206 E CB -0.439 29.335 29.700 0.123 0.000 2.504 206 E HN 0.813 nan 8.360 nan 0.000 1.028 207 V N 0.000 119.954 119.914 0.067 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.330 62.300 0.050 0.000 1.235 207 V CB 0.000 31.845 31.823 0.037 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556