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 1p84_1_E DATA FIRST_RESID 31 DATA SEQUENCE KSTYRTPNFD DVLKENNDAD KGRSYAYFMV GAMGLLSSAG AKSTVETFIS DATA SEQUENCE SMTATADVLA MAKVEVNLAA IPLGKNVVVK WQGKPVFIRH RTPHEIQEAN DATA SEQUENCE SVDMSALKDP QTDADRVKDP QWLIMLGICT HLGcVPIGEA GDFGGWFCPc DATA SEQUENCE HGSHYDISGR IRKGPAPLNL EIPAYEFDGD KVIVG 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.615 176.600 0.025 0.000 0.988 31 K CA 0.000 56.295 56.287 0.014 0.000 0.838 31 K CB 0.000 32.503 32.500 0.005 0.000 1.064 32 S N 0.682 116.409 115.700 0.045 0.000 2.489 32 S HA 0.112 4.582 4.470 -0.000 0.000 0.277 32 S C 1.210 175.841 174.600 0.053 0.000 1.230 32 S CA 0.085 58.334 58.200 0.081 0.000 1.053 32 S CB 0.854 64.138 63.200 0.140 0.000 0.955 32 S HN 0.611 nan 8.310 nan 0.000 0.488 33 T N 3.106 117.649 114.554 -0.019 0.000 2.977 33 T HA -0.108 4.242 4.350 -0.000 0.000 0.271 33 T C 1.135 175.740 174.700 -0.157 0.000 1.105 33 T CA 1.107 63.132 62.100 -0.125 0.000 1.116 33 T CB -0.559 68.175 68.868 -0.224 0.000 0.878 33 T HN 0.749 nan 8.240 nan 0.000 0.509 34 Y N 1.471 121.781 120.300 0.015 0.000 2.516 34 Y HA 0.238 4.788 4.550 0.000 0.000 0.291 34 Y C 1.640 177.553 175.900 0.021 0.000 1.131 34 Y CA -0.026 58.085 58.100 0.018 0.000 1.281 34 Y CB -0.049 38.419 38.460 0.014 0.000 1.013 34 Y HN 0.047 nan 8.280 nan 0.000 0.554 35 R N 1.385 121.974 120.500 0.148 0.000 2.608 35 R HA 0.149 4.489 4.340 -0.000 0.000 0.277 35 R C -0.253 176.083 176.300 0.061 0.000 1.341 35 R CA -0.061 56.094 56.100 0.092 0.000 1.199 35 R CB -0.193 30.147 30.300 0.067 0.000 1.156 35 R HN 0.015 nan 8.270 nan 0.000 0.558 36 T N 5.754 120.354 114.554 0.077 0.000 2.867 36 T HA 0.065 4.415 4.350 -0.000 0.000 0.297 36 T C -1.251 173.476 174.700 0.046 0.000 0.989 36 T CA -0.782 61.370 62.100 0.086 0.000 1.159 36 T CB 0.350 69.302 68.868 0.140 0.000 0.928 36 T HN 0.391 nan 8.240 nan 0.000 0.538 37 P HA -0.009 nan 4.420 nan 0.000 0.271 37 P C 0.043 177.207 177.300 -0.227 0.000 1.233 37 P CA -0.490 62.515 63.100 -0.158 0.000 0.795 37 P CB 0.519 32.059 31.700 -0.266 0.000 0.936 38 N N 0.382 118.932 118.700 -0.251 0.000 2.497 38 N HA 0.059 4.799 4.740 -0.000 0.000 0.271 38 N C -0.565 174.741 175.510 -0.340 0.000 1.142 38 N CA -0.069 52.872 53.050 -0.182 0.000 0.965 38 N CB 0.087 38.511 38.487 -0.104 0.000 1.077 38 N HN 0.291 nan 8.380 nan 0.000 0.462 39 F N 1.092 121.045 119.950 0.006 0.000 2.772 39 F HA 0.200 4.727 4.527 -0.000 0.000 0.316 39 F C 1.276 177.080 175.800 0.005 0.000 1.114 39 F CA -0.617 57.386 58.000 0.005 0.000 1.191 39 F CB 0.663 39.666 39.000 0.005 0.000 1.065 39 F HN 0.407 nan 8.300 nan 0.000 0.534 40 D N 1.151 121.635 120.400 0.140 0.000 2.133 40 D HA -0.222 4.418 4.640 -0.000 0.000 0.195 40 D C 1.948 178.294 176.300 0.076 0.000 0.997 40 D CA 1.951 56.005 54.000 0.090 0.000 0.840 40 D CB -0.304 40.527 40.800 0.051 0.000 0.947 40 D HN 0.430 nan 8.370 nan 0.000 0.452 41 D N 0.400 120.840 120.400 0.066 0.000 2.218 41 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 41 D C 1.943 178.283 176.300 0.067 0.000 0.976 41 D CA 0.640 54.672 54.000 0.052 0.000 0.853 41 D CB -0.265 40.555 40.800 0.035 0.000 0.939 41 D HN 0.193 nan 8.370 nan 0.000 0.481 42 V N 0.668 120.645 119.914 0.105 0.000 2.672 42 V HA 0.063 4.183 4.120 -0.000 0.000 0.242 42 V C 1.589 177.724 176.094 0.068 0.000 1.059 42 V CA 0.016 62.376 62.300 0.099 0.000 1.081 42 V CB -0.171 31.747 31.823 0.159 0.000 0.752 42 V HN 0.100 nan 8.190 nan 0.000 0.472 43 L N 2.564 123.832 121.223 0.076 0.000 2.490 43 L HA 0.087 4.427 4.340 -0.000 0.000 0.274 43 L C 0.604 177.493 176.870 0.031 0.000 1.201 43 L CA 0.358 55.221 54.840 0.039 0.000 0.869 43 L CB 0.198 42.285 42.059 0.046 0.000 1.123 43 L HN 0.386 nan 8.230 nan 0.000 0.484 44 K N 2.712 123.122 120.400 0.017 0.000 2.201 44 K HA 0.232 4.552 4.320 -0.000 0.000 0.278 44 K C -0.316 176.291 176.600 0.012 0.000 1.027 44 K CA -0.709 55.589 56.287 0.017 0.000 0.909 44 K CB 1.324 33.833 32.500 0.016 0.000 1.062 44 K HN 0.427 nan 8.250 nan 0.000 0.465 45 E N 3.284 123.492 120.200 0.014 0.000 2.168 45 E HA -0.073 4.277 4.350 -0.000 0.000 0.254 45 E C -0.509 176.093 176.600 0.003 0.000 1.228 45 E CA -0.133 56.273 56.400 0.010 0.000 0.956 45 E CB 0.054 29.761 29.700 0.011 0.000 1.031 45 E HN 0.438 nan 8.360 nan 0.000 0.441 46 N N 4.826 123.525 118.700 -0.001 0.000 2.383 46 N HA -0.057 4.683 4.740 -0.000 0.000 0.295 46 N C -0.175 175.329 175.510 -0.009 0.000 1.281 46 N CA 0.274 53.319 53.050 -0.008 0.000 1.048 46 N CB 0.226 38.706 38.487 -0.012 0.000 1.455 46 N HN 0.558 nan 8.380 nan 0.000 0.488 47 N N 0.378 119.072 118.700 -0.011 0.000 2.460 47 N HA -0.040 4.700 4.740 -0.000 0.000 0.193 47 N C -0.485 175.013 175.510 -0.020 0.000 1.080 47 N CA 0.264 53.307 53.050 -0.012 0.000 0.869 47 N CB 0.745 39.226 38.487 -0.009 0.000 1.201 47 N HN 0.359 nan 8.380 nan 0.000 0.457 48 D N 0.606 120.991 120.400 -0.026 0.000 2.446 48 D HA 0.408 5.048 4.640 -0.000 0.000 0.251 48 D C 0.519 176.793 176.300 -0.044 0.000 1.137 48 D CA -0.402 53.574 54.000 -0.040 0.000 0.890 48 D CB 1.404 42.174 40.800 -0.050 0.000 1.071 48 D HN 0.068 nan 8.370 nan 0.000 0.528 49 A N 3.431 126.225 122.820 -0.042 0.000 1.877 49 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 49 A C 1.086 178.632 177.584 -0.063 0.000 1.186 49 A CA 1.073 53.083 52.037 -0.044 0.000 0.620 49 A CB -0.036 18.942 19.000 -0.037 0.000 0.822 49 A HN 0.500 nan 8.150 nan 0.000 0.443 50 D N -0.371 119.984 120.400 -0.076 0.000 3.038 50 D HA 0.123 4.763 4.640 -0.000 0.000 0.243 50 D C 0.957 177.174 176.300 -0.137 0.000 1.245 50 D CA 0.041 53.977 54.000 -0.106 0.000 0.871 50 D CB 0.592 41.335 40.800 -0.095 0.000 1.089 50 D HN 0.226 nan 8.370 nan 0.000 0.464 51 K N 0.279 120.606 120.400 -0.121 0.000 2.121 51 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 51 K C 1.972 178.496 176.600 -0.127 0.000 1.041 51 K CA 0.503 56.700 56.287 -0.149 0.000 0.969 51 K CB -0.359 32.096 32.500 -0.075 0.000 0.799 51 K HN 0.245 nan 8.250 nan 0.000 0.456 52 G N 1.363 110.137 108.800 -0.043 0.000 2.422 52 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 52 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 52 G C 1.676 176.536 174.900 -0.067 0.000 1.140 52 G CA 0.653 45.764 45.100 0.018 0.000 0.775 52 G HN 0.295 nan 8.290 nan 0.000 0.545 53 R N 0.415 120.794 120.500 -0.201 0.000 2.081 53 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 53 R C 2.556 178.590 176.300 -0.443 0.000 1.131 53 R CA 1.715 57.539 56.100 -0.460 0.000 0.960 53 R CB -0.332 29.688 30.300 -0.468 0.000 0.856 53 R HN 0.308 nan 8.270 nan 0.000 0.436 54 S N -0.116 115.437 115.700 -0.246 0.000 2.383 54 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 54 S C 1.545 176.149 174.600 0.007 0.000 1.026 54 S CA 0.975 59.090 58.200 -0.142 0.000 0.981 54 S CB -0.323 62.740 63.200 -0.229 0.000 0.818 54 S HN 0.353 nan 8.310 nan 0.000 0.472 55 Y N 1.730 122.042 120.300 0.020 0.000 2.184 55 Y HA 0.053 4.603 4.550 -0.000 0.000 0.290 55 Y C 2.693 178.685 175.900 0.153 0.000 1.129 55 Y CA 0.131 58.288 58.100 0.095 0.000 1.144 55 Y CB -1.228 37.259 38.460 0.045 0.000 0.995 55 Y HN 0.238 nan 8.280 nan 0.000 0.513 56 A N -0.575 122.397 122.820 0.254 0.000 1.908 56 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 56 A C 1.965 179.763 177.584 0.356 0.000 1.181 56 A CA 1.729 53.902 52.037 0.227 0.000 0.627 56 A CB -1.248 17.837 19.000 0.142 0.000 0.818 56 A HN 0.467 nan 8.150 nan 0.000 0.445 57 Y N -1.658 118.715 120.300 0.122 0.000 2.293 57 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 57 Y C 2.087 178.058 175.900 0.119 0.000 1.137 57 Y CA 0.274 58.430 58.100 0.092 0.000 1.202 57 Y CB -1.142 37.363 38.460 0.075 0.000 0.990 57 Y HN 0.468 nan 8.280 nan 0.000 0.537 58 F N -0.021 120.059 119.950 0.218 0.000 2.128 58 F HA -0.209 4.318 4.527 0.000 0.000 0.295 58 F C 2.113 177.984 175.800 0.119 0.000 1.100 58 F CA 1.264 59.352 58.000 0.146 0.000 1.260 58 F CB -0.333 38.758 39.000 0.151 0.000 1.009 58 F HN -0.142 nan 8.300 nan 0.000 0.476 59 M N 0.195 119.835 119.600 0.066 0.000 2.082 59 M HA -0.201 4.279 4.480 -0.000 0.000 0.258 59 M C 2.290 178.528 176.300 -0.103 0.000 1.071 59 M CA 1.579 56.849 55.300 -0.050 0.000 1.103 59 M CB -1.630 31.021 32.600 0.084 0.000 1.307 59 M HN 0.090 nan 8.290 nan 0.000 0.409 60 V N 0.330 120.237 119.914 -0.012 0.000 2.332 60 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 60 V C 2.665 178.704 176.094 -0.092 0.000 1.055 60 V CA 2.117 64.397 62.300 -0.033 0.000 1.038 60 V CB -1.806 30.017 31.823 0.001 0.000 0.651 60 V HN 0.625 nan 8.190 nan 0.000 0.450 61 G N -0.559 108.170 108.800 -0.117 0.000 2.402 61 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 61 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 61 G C 1.750 176.526 174.900 -0.206 0.000 1.162 61 G CA 0.973 45.987 45.100 -0.142 0.000 0.777 61 G HN 0.616 nan 8.290 nan 0.000 0.539 62 A N 0.282 122.882 122.820 -0.366 0.000 1.930 62 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 62 A C 2.329 179.804 177.584 -0.182 0.000 1.175 62 A CA 1.746 53.578 52.037 -0.342 0.000 0.627 62 A CB -0.345 18.326 19.000 -0.548 0.000 0.815 62 A HN 0.395 nan 8.150 nan 0.000 0.443 63 M N -0.318 119.191 119.600 -0.152 0.000 2.117 63 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 63 M C 2.059 178.316 176.300 -0.072 0.000 1.065 63 M CA 1.800 57.046 55.300 -0.090 0.000 1.114 63 M CB -0.349 32.210 32.600 -0.068 0.000 1.361 63 M HN 0.426 nan 8.290 nan 0.000 0.408 64 G N 0.705 109.459 108.800 -0.078 0.000 2.408 64 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 64 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 64 G C 1.384 176.252 174.900 -0.054 0.000 1.150 64 G CA 0.530 45.594 45.100 -0.060 0.000 0.776 64 G HN 0.407 nan 8.290 nan 0.000 0.542 65 L N 0.629 121.813 121.223 -0.065 0.000 1.961 65 L HA 0.044 4.384 4.340 -0.000 0.000 0.210 65 L C 2.841 179.688 176.870 -0.038 0.000 1.072 65 L CA 1.675 56.485 54.840 -0.050 0.000 0.749 65 L CB -1.084 40.939 42.059 -0.060 0.000 0.889 65 L HN 0.236 nan 8.230 nan 0.000 0.432 66 L N -0.534 120.663 121.223 -0.043 0.000 2.131 66 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 66 L C 2.554 179.411 176.870 -0.022 0.000 1.092 66 L CA 1.148 55.971 54.840 -0.029 0.000 0.759 66 L CB -0.551 41.489 42.059 -0.031 0.000 0.903 66 L HN 0.253 nan 8.230 nan 0.000 0.435 67 S N -0.703 114.981 115.700 -0.027 0.000 2.368 67 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 67 S C 2.209 176.800 174.600 -0.014 0.000 1.029 67 S CA 1.520 59.708 58.200 -0.020 0.000 0.988 67 S CB -0.083 63.102 63.200 -0.024 0.000 0.838 67 S HN 0.381 nan 8.310 nan 0.000 0.462 68 S N 1.726 117.416 115.700 -0.018 0.000 2.383 68 S HA 0.005 4.475 4.470 -0.000 0.000 0.227 68 S C 2.235 176.832 174.600 -0.007 0.000 1.026 68 S CA 0.899 59.091 58.200 -0.013 0.000 0.981 68 S CB -0.449 62.740 63.200 -0.017 0.000 0.818 68 S HN 0.595 nan 8.310 nan 0.000 0.472 69 A N 1.622 124.438 122.820 -0.007 0.000 1.898 69 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 69 A C 2.319 179.905 177.584 0.004 0.000 1.181 69 A CA 1.660 53.695 52.037 -0.002 0.000 0.620 69 A CB -1.384 17.613 19.000 -0.004 0.000 0.819 69 A HN 0.509 nan 8.150 nan 0.000 0.442 70 G N -0.461 108.341 108.800 0.003 0.000 2.421 70 G HA2 0.017 3.977 3.960 -0.000 0.000 0.216 70 G HA3 0.017 3.977 3.960 -0.000 0.000 0.216 70 G C 1.777 176.689 174.900 0.021 0.000 1.171 70 G CA 1.444 46.551 45.100 0.011 0.000 0.775 70 G HN 0.790 nan 8.290 nan 0.000 0.543 71 A N 0.693 123.521 122.820 0.014 0.000 1.908 71 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 71 A C 2.216 179.816 177.584 0.026 0.000 1.181 71 A CA 2.247 54.294 52.037 0.017 0.000 0.627 71 A CB -0.454 18.548 19.000 0.002 0.000 0.818 71 A HN 0.416 nan 8.150 nan 0.000 0.445 72 K N -0.362 120.048 120.400 0.018 0.000 2.026 72 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 72 K C 2.267 178.885 176.600 0.031 0.000 1.048 72 K CA 1.616 57.915 56.287 0.020 0.000 0.929 72 K CB -0.198 32.308 32.500 0.010 0.000 0.713 72 K HN 0.425 nan 8.250 nan 0.000 0.439 73 S N 0.016 115.733 115.700 0.029 0.000 2.368 73 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 73 S C 1.837 176.469 174.600 0.054 0.000 1.030 73 S CA 1.745 59.963 58.200 0.029 0.000 0.999 73 S CB -0.310 62.901 63.200 0.018 0.000 0.844 73 S HN 0.453 nan 8.310 nan 0.000 0.459 74 T N 2.040 116.646 114.554 0.086 0.000 2.708 74 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 74 T C 1.969 176.842 174.700 0.288 0.000 1.037 74 T CA 1.241 63.448 62.100 0.179 0.000 1.146 74 T CB -0.498 68.479 68.868 0.181 0.000 0.865 74 T HN 0.178 nan 8.240 nan 0.000 0.435 75 V N 1.556 121.574 119.914 0.173 0.000 2.287 75 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 75 V C 2.506 178.693 176.094 0.154 0.000 1.053 75 V CA 1.826 64.217 62.300 0.151 0.000 1.027 75 V CB -0.638 31.221 31.823 0.060 0.000 0.646 75 V HN 0.531 nan 8.190 nan 0.000 0.447 76 E N -0.357 119.898 120.200 0.092 0.000 2.153 76 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 76 E C 2.273 178.897 176.600 0.040 0.000 0.988 76 E CA 1.732 58.165 56.400 0.055 0.000 0.811 76 E CB -0.241 29.476 29.700 0.027 0.000 0.746 76 E HN 0.612 nan 8.360 nan 0.000 0.466 77 T N 0.348 114.918 114.554 0.027 0.000 2.708 77 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 77 T C 1.435 176.043 174.700 -0.154 0.000 1.037 77 T CA 1.105 63.149 62.100 -0.094 0.000 1.146 77 T CB -0.313 68.443 68.868 -0.186 0.000 0.865 77 T HN 0.105 nan 8.240 nan 0.000 0.435 78 F N 0.821 120.765 119.950 -0.010 0.000 2.113 78 F HA 0.111 4.638 4.527 0.000 0.000 0.297 78 F C 2.267 178.060 175.800 -0.012 0.000 1.103 78 F CA 0.708 58.701 58.000 -0.011 0.000 1.248 78 F CB -0.504 38.489 39.000 -0.010 0.000 0.999 78 F HN 0.081 nan 8.300 nan 0.000 0.475 79 I N -0.120 120.552 120.570 0.169 0.000 2.179 79 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 79 I C 2.459 178.600 176.117 0.040 0.000 1.088 79 I CA 1.769 63.121 61.300 0.087 0.000 1.357 79 I CB -0.665 37.373 38.000 0.063 0.000 1.051 79 I HN 0.175 nan 8.210 nan 0.000 0.409 80 S N 0.043 115.754 115.700 0.019 0.000 2.507 80 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 80 S C 1.912 176.502 174.600 -0.017 0.000 0.988 80 S CA 0.960 59.157 58.200 -0.005 0.000 0.944 80 S CB -0.622 62.568 63.200 -0.015 0.000 0.762 80 S HN 0.561 nan 8.310 nan 0.000 0.526 81 S N 0.957 116.646 115.700 -0.020 0.000 2.522 81 S HA 0.174 4.644 4.470 -0.000 0.000 0.227 81 S C 1.535 176.129 174.600 -0.010 0.000 0.986 81 S CA 0.212 58.393 58.200 -0.031 0.000 0.929 81 S CB -0.598 62.568 63.200 -0.057 0.000 0.769 81 S HN 0.561 nan 8.310 nan 0.000 0.529 82 M N 2.276 121.878 119.600 0.003 0.000 2.502 82 M HA 0.108 4.588 4.480 -0.000 0.000 0.243 82 M C 0.954 177.249 176.300 -0.007 0.000 1.130 82 M CA 0.217 55.520 55.300 0.003 0.000 1.055 82 M CB 0.079 32.688 32.600 0.014 0.000 1.457 82 M HN 0.476 nan 8.290 nan 0.000 0.488 83 T N -0.556 113.991 114.554 -0.011 0.000 2.766 83 T HA 0.498 4.848 4.350 -0.000 0.000 0.295 83 T C 0.497 175.183 174.700 -0.022 0.000 1.024 83 T CA -0.805 61.285 62.100 -0.017 0.000 1.018 83 T CB 0.943 69.800 68.868 -0.018 0.000 1.002 83 T HN 0.260 nan 8.240 nan 0.000 0.532 84 A N 2.377 125.180 122.820 -0.027 0.000 2.566 84 A HA 0.427 4.747 4.320 -0.000 0.000 0.245 84 A C 1.185 178.750 177.584 -0.031 0.000 1.056 84 A CA -0.011 52.007 52.037 -0.032 0.000 0.757 84 A CB -1.013 17.964 19.000 -0.038 0.000 0.979 84 A HN 1.187 nan 8.150 nan 0.000 0.508 85 T N 0.310 114.845 114.554 -0.031 0.000 2.860 85 T HA 0.463 4.813 4.350 -0.000 0.000 0.299 85 T C 1.433 176.114 174.700 -0.032 0.000 1.045 85 T CA -0.107 61.974 62.100 -0.030 0.000 1.071 85 T CB 1.179 70.030 68.868 -0.028 0.000 0.985 85 T HN 1.288 nan 8.240 nan 0.000 0.537 86 A N 1.598 124.400 122.820 -0.030 0.000 1.986 86 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 86 A C 2.029 179.595 177.584 -0.030 0.000 1.171 86 A CA 1.806 53.826 52.037 -0.029 0.000 0.640 86 A CB -0.890 18.095 19.000 -0.026 0.000 0.811 86 A HN 1.011 nan 8.150 nan 0.000 0.451 87 D N -0.085 120.298 120.400 -0.029 0.000 2.349 87 D HA -0.035 4.605 4.640 -0.000 0.000 0.224 87 D C 1.200 177.478 176.300 -0.036 0.000 1.029 87 D CA 1.289 55.270 54.000 -0.030 0.000 0.879 87 D CB -0.228 40.556 40.800 -0.027 0.000 0.906 87 D HN 0.575 nan 8.370 nan 0.000 0.528 88 V N -2.630 117.259 119.914 -0.040 0.000 3.477 88 V HA 0.292 4.412 4.120 -0.000 0.000 0.297 88 V C 1.337 177.395 176.094 -0.061 0.000 1.433 88 V CA -0.321 61.949 62.300 -0.050 0.000 1.052 88 V CB -0.521 31.273 31.823 -0.050 0.000 0.895 88 V HN -0.010 nan 8.190 nan 0.000 0.438 89 L N 2.455 123.646 121.223 -0.054 0.000 2.862 89 L HA 0.574 4.914 4.340 -0.000 0.000 0.240 89 L C 1.282 178.115 176.870 -0.062 0.000 1.283 89 L CA 0.161 54.966 54.840 -0.059 0.000 1.117 89 L CB -0.446 41.586 42.059 -0.046 0.000 1.444 89 L HN 0.384 nan 8.230 nan 0.000 0.456 90 A N 0.585 123.363 122.820 -0.070 0.000 2.488 90 A HA 0.292 4.612 4.320 -0.000 0.000 0.249 90 A C 0.109 177.641 177.584 -0.087 0.000 1.083 90 A CA -0.153 51.843 52.037 -0.068 0.000 0.768 90 A CB 0.130 19.089 19.000 -0.068 0.000 1.017 90 A HN 0.321 nan 8.150 nan 0.000 0.496 91 M N 3.593 123.159 119.600 -0.057 0.000 2.365 91 M HA 0.427 4.907 4.480 -0.000 0.000 0.350 91 M C 0.540 176.829 176.300 -0.018 0.000 1.274 91 M CA 0.140 55.413 55.300 -0.045 0.000 1.252 91 M CB 0.133 32.728 32.600 -0.008 0.000 1.297 91 M HN 0.819 nan 8.290 nan 0.000 0.438 92 A N 3.200 125.982 122.820 -0.064 0.000 2.327 92 A HA 0.642 4.962 4.320 -0.000 0.000 0.255 92 A C -0.137 177.571 177.584 0.207 0.000 1.099 92 A CA -0.269 51.770 52.037 0.005 0.000 0.801 92 A CB 0.400 19.328 19.000 -0.120 0.000 1.062 92 A HN 0.639 nan 8.150 nan 0.000 0.496 93 K N -0.391 120.146 120.400 0.229 0.000 2.616 93 K HA 0.461 4.781 4.320 -0.000 0.000 0.255 93 K C -1.963 174.740 176.600 0.172 0.000 0.995 93 K CA -0.214 56.214 56.287 0.234 0.000 0.860 93 K CB 1.696 34.266 32.500 0.116 0.000 1.264 93 K HN 0.768 nan 8.250 nan 0.000 0.451 94 V N 3.550 123.564 119.914 0.167 0.000 2.581 94 V HA 0.564 4.684 4.120 -0.000 0.000 0.303 94 V C -1.050 175.031 176.094 -0.022 0.000 1.041 94 V CA -0.337 62.014 62.300 0.084 0.000 0.907 94 V CB 1.725 33.635 31.823 0.144 0.000 0.994 94 V HN 0.856 nan 8.190 nan 0.000 0.442 95 E N 4.366 124.552 120.200 -0.023 0.000 2.166 95 E HA 0.603 4.953 4.350 -0.000 0.000 0.275 95 E C -1.416 175.144 176.600 -0.067 0.000 0.941 95 E CA -0.570 55.796 56.400 -0.057 0.000 0.784 95 E CB 2.292 31.969 29.700 -0.037 0.000 1.115 95 E HN 0.541 nan 8.360 nan 0.000 0.399 96 V N 3.084 122.931 119.914 -0.110 0.000 2.540 96 V HA 0.213 4.333 4.120 -0.000 0.000 0.302 96 V C 0.004 176.017 176.094 -0.135 0.000 1.035 96 V CA -1.012 61.218 62.300 -0.117 0.000 0.873 96 V CB 1.758 33.487 31.823 -0.156 0.000 0.992 96 V HN 0.662 nan 8.190 nan 0.000 0.428 97 N N 3.800 122.437 118.700 -0.104 0.000 2.521 97 N HA 0.255 4.995 4.740 -0.000 0.000 0.236 97 N C 0.915 176.340 175.510 -0.142 0.000 1.067 97 N CA -0.264 52.725 53.050 -0.101 0.000 0.939 97 N CB 0.980 39.434 38.487 -0.055 0.000 1.201 97 N HN 0.679 nan 8.380 nan 0.000 0.511 98 L N 2.731 123.811 121.223 -0.238 0.000 2.083 98 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 98 L C 2.481 179.270 176.870 -0.134 0.000 1.083 98 L CA 1.103 55.707 54.840 -0.393 0.000 0.752 98 L CB -0.387 41.210 42.059 -0.769 0.000 0.899 98 L HN 0.529 nan 8.230 nan 0.000 0.433 99 A N 0.078 122.865 122.820 -0.055 0.000 2.076 99 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 99 A C 2.459 180.047 177.584 0.007 0.000 1.160 99 A CA 1.733 53.776 52.037 0.010 0.000 0.653 99 A CB -0.486 18.520 19.000 0.009 0.000 0.801 99 A HN 0.437 nan 8.150 nan 0.000 0.455 100 A N -0.365 122.448 122.820 -0.012 0.000 1.975 100 A HA 0.292 4.612 4.320 -0.000 0.000 0.215 100 A C 0.979 178.572 177.584 0.016 0.000 1.170 100 A CA 0.115 52.152 52.037 -0.000 0.000 0.656 100 A CB -0.300 18.695 19.000 -0.008 0.000 0.821 100 A HN 0.454 nan 8.150 nan 0.000 0.449 101 I N 1.683 122.268 120.570 0.025 0.000 2.598 101 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 101 I C -1.889 174.260 176.117 0.053 0.000 1.140 101 I CA -1.656 59.688 61.300 0.074 0.000 1.420 101 I CB 0.451 38.548 38.000 0.162 0.000 1.387 101 I HN 0.123 nan 8.210 nan 0.000 0.553 102 P HA 0.003 nan 4.420 nan 0.000 0.300 102 P C 0.518 177.935 177.300 0.194 0.000 1.294 102 P CA -0.429 62.723 63.100 0.086 0.000 0.757 102 P CB 0.475 32.223 31.700 0.081 0.000 1.377 103 L N -0.109 121.250 121.223 0.227 0.000 1.946 103 L HA 0.238 4.578 4.340 -0.000 0.000 0.213 103 L C 1.553 178.543 176.870 0.200 0.000 1.149 103 L CA 1.900 56.936 54.840 0.327 0.000 0.910 103 L CB -1.680 40.451 42.059 0.119 0.000 0.939 103 L HN 0.397 nan 8.230 nan 0.000 0.501 104 G N 1.475 110.312 108.800 0.062 0.000 3.541 104 G HA2 0.182 4.142 3.960 -0.000 0.000 0.253 104 G HA3 0.182 4.142 3.960 -0.000 0.000 0.253 104 G C -0.145 174.777 174.900 0.037 0.000 1.017 104 G CA -0.252 44.858 45.100 0.017 0.000 1.832 104 G HN 0.097 nan 8.290 nan 0.000 0.649 105 K N 0.334 120.790 120.400 0.093 0.000 2.328 105 K HA 0.294 4.614 4.320 -0.000 0.000 0.246 105 K C -0.642 176.023 176.600 0.108 0.000 0.955 105 K CA -0.812 55.523 56.287 0.079 0.000 0.817 105 K CB 2.257 34.808 32.500 0.085 0.000 1.208 105 K HN 0.215 nan 8.250 nan 0.000 0.432 106 N N 0.092 118.832 118.700 0.066 0.000 2.421 106 N HA 0.342 5.082 4.740 -0.000 0.000 0.285 106 N C -1.252 174.303 175.510 0.074 0.000 1.027 106 N CA -0.464 52.634 53.050 0.081 0.000 0.918 106 N CB 1.763 40.260 38.487 0.017 0.000 1.152 106 N HN 0.074 nan 8.380 nan 0.000 0.485 107 V N 3.267 123.242 119.914 0.102 0.000 2.680 107 V HA 0.552 4.672 4.120 -0.000 0.000 0.309 107 V C -0.942 175.218 176.094 0.109 0.000 1.052 107 V CA -0.493 61.860 62.300 0.088 0.000 0.908 107 V CB 1.953 33.827 31.823 0.084 0.000 1.001 107 V HN 0.280 nan 8.190 nan 0.000 0.431 108 V N 6.193 126.175 119.914 0.114 0.000 2.540 108 V HA 0.745 4.865 4.120 -0.000 0.000 0.302 108 V C -0.403 175.766 176.094 0.124 0.000 1.035 108 V CA -0.572 61.836 62.300 0.181 0.000 0.873 108 V CB 1.724 33.677 31.823 0.216 0.000 0.992 108 V HN 0.854 nan 8.190 nan 0.000 0.428 109 V N 1.054 121.039 119.914 0.119 0.000 2.962 109 V HA 0.675 4.795 4.120 -0.000 0.000 0.313 109 V C -0.599 175.554 176.094 0.098 0.000 1.099 109 V CA -1.091 61.259 62.300 0.083 0.000 0.971 109 V CB 2.004 33.856 31.823 0.049 0.000 1.028 109 V HN 0.834 nan 8.190 nan 0.000 0.430 110 K N 2.023 122.477 120.400 0.090 0.000 2.234 110 K HA 0.447 4.767 4.320 -0.000 0.000 0.282 110 K C -1.766 174.934 176.600 0.166 0.000 1.039 110 K CA -0.420 55.923 56.287 0.094 0.000 0.928 110 K CB 1.135 33.663 32.500 0.047 0.000 1.039 110 K HN 0.906 nan 8.250 nan 0.000 0.470 111 W N 5.603 126.878 121.300 -0.042 0.000 2.934 111 W HA 0.166 4.825 4.660 -0.001 0.000 0.333 111 W C -1.009 175.482 176.519 -0.047 0.000 1.035 111 W CA -0.214 57.104 57.345 -0.045 0.000 1.256 111 W CB 0.703 30.130 29.460 -0.055 0.000 1.306 111 W HN 0.836 nan 8.180 nan 0.000 0.430 112 Q N 4.404 123.833 119.800 -0.618 0.000 2.487 112 Q HA -0.214 4.126 4.340 -0.000 0.000 0.279 112 Q C 1.320 177.115 176.000 -0.342 0.000 1.228 112 Q CA 1.607 57.030 55.803 -0.633 0.000 0.873 112 Q CB -1.482 26.590 28.738 -1.110 0.000 1.260 112 Q HN 1.454 nan 8.270 nan 0.000 0.471 113 G N -0.500 108.183 108.800 -0.194 0.000 2.189 113 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.267 113 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.267 113 G C 0.045 174.892 174.900 -0.087 0.000 0.975 113 G CA 1.062 46.092 45.100 -0.116 0.000 0.644 113 G HN 0.336 nan 8.290 nan 0.000 0.537 114 K N 1.585 121.930 120.400 -0.092 0.000 2.138 114 K HA 0.554 4.874 4.320 -0.000 0.000 0.263 114 K C -2.441 174.166 176.600 0.012 0.000 0.965 114 K CA -2.032 54.229 56.287 -0.044 0.000 0.868 114 K CB 2.219 34.700 32.500 -0.032 0.000 1.083 114 K HN 0.060 nan 8.250 nan 0.000 0.443 115 P HA 0.072 nan 4.420 nan 0.000 0.281 115 P C -0.757 176.475 177.300 -0.114 0.000 1.252 115 P CA -0.362 62.714 63.100 -0.039 0.000 0.778 115 P CB 0.985 32.646 31.700 -0.066 0.000 0.895 116 V N 5.702 125.619 119.914 0.005 0.000 2.357 116 V HA 0.307 4.427 4.120 -0.000 0.000 0.284 116 V C 0.289 176.461 176.094 0.130 0.000 1.018 116 V CA -0.544 61.740 62.300 -0.027 0.000 0.841 116 V CB 0.444 32.256 31.823 -0.018 0.000 0.991 116 V HN 0.452 nan 8.190 nan 0.000 0.437 117 F N 5.265 125.150 119.950 -0.108 0.000 2.399 117 F HA 0.568 5.094 4.527 -0.001 0.000 0.342 117 F C 0.289 176.054 175.800 -0.058 0.000 1.106 117 F CA -0.681 57.267 58.000 -0.087 0.000 1.196 117 F CB 1.239 40.095 39.000 -0.241 0.000 1.163 117 F HN 0.278 nan 8.300 nan 0.000 0.547 118 I N 3.914 124.612 120.570 0.214 0.000 2.563 118 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 118 I C -0.649 175.633 176.117 0.276 0.000 1.123 118 I CA -0.480 60.927 61.300 0.178 0.000 1.059 118 I CB 2.173 40.221 38.000 0.080 0.000 1.229 118 I HN 0.552 nan 8.210 nan 0.000 0.442 119 R N 4.975 125.685 120.500 0.350 0.000 2.494 119 R HA 0.359 4.699 4.340 -0.000 0.000 0.305 119 R C -0.712 175.822 176.300 0.390 0.000 0.959 119 R CA -0.613 55.700 56.100 0.355 0.000 0.864 119 R CB 1.375 31.894 30.300 0.366 0.000 1.159 119 R HN 0.640 nan 8.270 nan 0.000 0.446 120 H N 5.874 125.068 119.070 0.205 0.000 2.969 120 H HA 0.181 4.737 4.556 0.001 0.000 0.269 120 H C -0.499 174.758 175.328 -0.119 0.000 1.223 120 H CA -0.372 55.615 56.048 -0.101 0.000 1.400 120 H CB 0.344 30.060 29.762 -0.077 0.000 1.500 120 H HN 0.408 nan 8.280 nan 0.000 0.486 121 R N 2.327 122.671 120.500 -0.260 0.000 2.594 121 R HA 0.054 4.394 4.340 -0.000 0.000 0.272 121 R C 0.609 176.708 176.300 -0.336 0.000 1.074 121 R CA -0.059 55.915 56.100 -0.211 0.000 1.105 121 R CB 0.748 30.997 30.300 -0.085 0.000 1.008 121 R HN 0.607 nan 8.270 nan 0.000 0.472 122 T N -0.556 113.883 114.554 -0.192 0.000 2.849 122 T HA 0.170 4.520 4.350 -0.000 0.000 0.284 122 T C -1.841 172.793 174.700 -0.110 0.000 1.004 122 T CA -1.817 60.191 62.100 -0.154 0.000 1.021 122 T CB 1.335 70.171 68.868 -0.053 0.000 1.013 122 T HN 0.241 nan 8.240 nan 0.000 0.527 123 P HA -0.140 nan 4.420 nan 0.000 0.216 123 P C 1.503 178.727 177.300 -0.128 0.000 1.150 123 P CA 1.210 64.233 63.100 -0.129 0.000 0.843 123 P CB -0.051 31.558 31.700 -0.152 0.000 0.787 124 H N -0.541 118.494 119.070 -0.059 0.000 2.389 124 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 124 H C 1.873 177.183 175.328 -0.031 0.000 1.081 124 H CA 1.278 57.302 56.048 -0.040 0.000 1.345 124 H CB -0.153 29.585 29.762 -0.039 0.000 1.393 124 H HN 0.305 nan 8.280 nan 0.000 0.520 125 E N 0.506 120.754 120.200 0.080 0.000 2.077 125 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 125 E C 2.322 178.942 176.600 0.034 0.000 0.989 125 E CA 0.682 57.110 56.400 0.046 0.000 0.800 125 E CB 0.034 29.745 29.700 0.017 0.000 0.746 125 E HN 0.417 nan 8.360 nan 0.000 0.452 126 I N 0.953 121.521 120.570 -0.002 0.000 2.361 126 I HA -0.304 3.866 4.170 -0.000 0.000 0.251 126 I C 2.698 178.817 176.117 0.003 0.000 1.133 126 I CA 1.165 62.461 61.300 -0.007 0.000 1.413 126 I CB -0.291 37.681 38.000 -0.047 0.000 1.073 126 I HN 0.186 nan 8.210 nan 0.000 0.424 127 Q N 1.145 120.940 119.800 -0.008 0.000 2.096 127 Q HA -0.236 4.104 4.340 -0.000 0.000 0.197 127 Q C 2.183 178.200 176.000 0.029 0.000 0.964 127 Q CA 1.422 57.223 55.803 -0.003 0.000 0.838 127 Q CB 0.033 28.752 28.738 -0.031 0.000 0.906 127 Q HN 0.454 nan 8.270 nan 0.000 0.444 128 E N -0.212 120.017 120.200 0.049 0.000 2.097 128 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 128 E C 1.768 178.413 176.600 0.075 0.000 1.000 128 E CA 1.201 57.641 56.400 0.066 0.000 0.804 128 E CB -0.146 29.599 29.700 0.075 0.000 0.740 128 E HN 0.467 nan 8.360 nan 0.000 0.454 129 A N 1.679 124.545 122.820 0.077 0.000 1.858 129 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 129 A C 1.738 179.365 177.584 0.072 0.000 1.190 129 A CA 1.898 53.988 52.037 0.089 0.000 0.617 129 A CB -0.835 18.222 19.000 0.095 0.000 0.827 129 A HN 0.531 nan 8.150 nan 0.000 0.443 130 N N -0.646 118.086 118.700 0.053 0.000 2.434 130 N HA 0.083 4.823 4.740 -0.000 0.000 0.196 130 N C 0.133 175.665 175.510 0.037 0.000 1.183 130 N CA 0.866 53.941 53.050 0.043 0.000 0.849 130 N CB 0.078 38.584 38.487 0.032 0.000 0.992 130 N HN 0.127 nan 8.380 nan 0.000 0.460 131 S N -0.227 115.498 115.700 0.042 0.000 2.624 131 S HA 0.284 4.754 4.470 -0.000 0.000 0.246 131 S C -0.450 174.178 174.600 0.046 0.000 1.072 131 S CA -0.636 57.587 58.200 0.037 0.000 1.045 131 S CB 0.379 63.599 63.200 0.033 0.000 0.851 131 S HN 0.095 nan 8.310 nan 0.000 0.480 132 V N 1.624 121.569 119.914 0.052 0.000 2.495 132 V HA 0.372 4.492 4.120 -0.000 0.000 0.298 132 V C -0.353 175.769 176.094 0.046 0.000 1.031 132 V CA -1.077 61.258 62.300 0.057 0.000 0.871 132 V CB 1.967 33.835 31.823 0.075 0.000 0.988 132 V HN 0.238 nan 8.190 nan 0.000 0.432 133 D N 3.419 123.844 120.400 0.042 0.000 2.345 133 D HA 0.219 4.859 4.640 -0.000 0.000 0.247 133 D C 1.169 177.488 176.300 0.031 0.000 1.108 133 D CA -0.325 53.695 54.000 0.033 0.000 0.894 133 D CB 1.073 41.891 40.800 0.030 0.000 1.203 133 D HN 0.367 nan 8.370 nan 0.000 0.430 134 M N 1.913 121.528 119.600 0.026 0.000 2.202 134 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 134 M C 2.030 178.341 176.300 0.018 0.000 1.063 134 M CA 0.981 56.294 55.300 0.022 0.000 1.097 134 M CB -1.452 31.159 32.600 0.019 0.000 1.382 134 M HN 0.549 nan 8.290 nan 0.000 0.413 135 S N 0.381 116.092 115.700 0.018 0.000 2.469 135 S HA 0.017 4.487 4.470 -0.000 0.000 0.238 135 S C 1.769 176.378 174.600 0.016 0.000 0.998 135 S CA 0.954 59.163 58.200 0.015 0.000 0.957 135 S CB -0.490 62.719 63.200 0.016 0.000 0.764 135 S HN 0.462 nan 8.310 nan 0.000 0.514 136 A N 0.492 123.325 122.820 0.021 0.000 2.275 136 A HA 0.583 4.903 4.320 -0.000 0.000 0.212 136 A C 0.484 178.068 177.584 0.001 0.000 1.201 136 A CA -0.295 51.755 52.037 0.023 0.000 0.843 136 A CB -0.145 18.883 19.000 0.046 0.000 0.873 136 A HN 0.538 nan 8.150 nan 0.000 0.492 137 L N 0.013 121.235 121.223 -0.002 0.000 2.362 137 L HA 0.307 4.647 4.340 -0.000 0.000 0.275 137 L C 1.215 178.076 176.870 -0.015 0.000 0.998 137 L CA -0.743 54.087 54.840 -0.016 0.000 0.820 137 L CB 1.945 44.005 42.059 0.001 0.000 1.270 137 L HN 0.365 nan 8.230 nan 0.000 0.415 138 K N -0.361 120.021 120.400 -0.029 0.000 2.366 138 K HA -0.014 4.306 4.320 -0.000 0.000 0.198 138 K C -0.160 176.435 176.600 -0.008 0.000 1.044 138 K CA 0.793 57.068 56.287 -0.021 0.000 0.973 138 K CB 0.255 32.734 32.500 -0.034 0.000 0.767 138 K HN 0.443 nan 8.250 nan 0.000 0.475 139 D N 1.761 122.159 120.400 -0.003 0.000 2.400 139 D HA 0.277 4.917 4.640 -0.000 0.000 0.272 139 D C -2.782 173.529 176.300 0.018 0.000 1.220 139 D CA -2.575 51.432 54.000 0.012 0.000 0.897 139 D CB 1.295 42.108 40.800 0.022 0.000 1.134 139 D HN -0.091 nan 8.370 nan 0.000 0.507 140 P HA 0.071 nan 4.420 nan 0.000 0.257 140 P C -0.897 176.418 177.300 0.025 0.000 1.189 140 P CA 0.373 63.485 63.100 0.020 0.000 0.780 140 P CB 0.363 32.073 31.700 0.016 0.000 0.772 141 Q N 1.117 120.936 119.800 0.032 0.000 2.352 141 Q HA 0.291 4.631 4.340 -0.000 0.000 0.270 141 Q C -0.416 175.610 176.000 0.044 0.000 1.006 141 Q CA -0.710 55.116 55.803 0.037 0.000 0.880 141 Q CB 2.290 31.053 28.738 0.042 0.000 1.392 141 Q HN 0.405 nan 8.270 nan 0.000 0.401 142 T N -1.899 112.680 114.554 0.041 0.000 2.904 142 T HA 0.099 4.449 4.350 -0.000 0.000 0.290 142 T C 0.720 175.454 174.700 0.056 0.000 1.018 142 T CA -0.350 61.777 62.100 0.045 0.000 1.075 142 T CB 1.067 69.958 68.868 0.037 0.000 0.986 142 T HN 0.634 nan 8.240 nan 0.000 0.523 143 D N 1.410 121.848 120.400 0.063 0.000 2.221 143 D HA -0.081 4.559 4.640 -0.000 0.000 0.204 143 D C 2.115 178.460 176.300 0.075 0.000 0.982 143 D CA 1.475 55.521 54.000 0.077 0.000 0.857 143 D CB -0.382 40.464 40.800 0.078 0.000 0.934 143 D HN 0.730 nan 8.370 nan 0.000 0.475 144 A N 0.219 123.075 122.820 0.060 0.000 1.898 144 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 144 A C 1.920 179.537 177.584 0.054 0.000 1.181 144 A CA 1.471 53.542 52.037 0.056 0.000 0.620 144 A CB -0.407 18.618 19.000 0.041 0.000 0.819 144 A HN 0.160 nan 8.150 nan 0.000 0.442 145 D N -0.726 119.702 120.400 0.046 0.000 2.350 145 D HA -0.066 4.574 4.640 -0.000 0.000 0.216 145 D C 1.973 178.300 176.300 0.045 0.000 0.968 145 D CA 0.843 54.865 54.000 0.037 0.000 0.894 145 D CB -0.048 40.771 40.800 0.032 0.000 0.909 145 D HN 0.521 nan 8.370 nan 0.000 0.520 146 R N -0.327 120.213 120.500 0.068 0.000 2.221 146 R HA 0.123 4.463 4.340 -0.000 0.000 0.195 146 R C 0.694 177.077 176.300 0.138 0.000 0.956 146 R CA 0.156 56.309 56.100 0.088 0.000 1.064 146 R CB 0.994 31.348 30.300 0.090 0.000 1.049 146 R HN 0.018 nan 8.270 nan 0.000 0.534 147 V N -1.298 118.708 119.914 0.152 0.000 2.680 147 V HA 0.399 4.519 4.120 -0.000 0.000 0.309 147 V C 0.285 176.507 176.094 0.213 0.000 1.052 147 V CA -0.987 61.452 62.300 0.233 0.000 0.908 147 V CB 2.522 34.483 31.823 0.229 0.000 1.001 147 V HN -0.015 nan 8.190 nan 0.000 0.431 148 K N 0.914 121.500 120.400 0.311 0.000 2.166 148 K HA 0.137 4.457 4.320 -0.000 0.000 0.201 148 K C 0.079 176.830 176.600 0.252 0.000 1.052 148 K CA 0.976 57.421 56.287 0.264 0.000 0.969 148 K CB 0.217 32.911 32.500 0.323 0.000 0.761 148 K HN 0.861 nan 8.250 nan 0.000 0.459 149 D N 0.452 121.050 120.400 0.330 0.000 2.505 149 D HA 0.108 4.748 4.640 -0.000 0.000 0.250 149 D C -2.001 174.402 176.300 0.172 0.000 1.164 149 D CA -2.506 51.603 54.000 0.181 0.000 0.870 149 D CB 1.672 42.528 40.800 0.093 0.000 1.160 149 D HN -0.173 nan 8.370 nan 0.000 0.549 150 P HA -0.231 nan 4.420 nan 0.000 0.220 150 P C 1.069 178.344 177.300 -0.042 0.000 1.142 150 P CA 1.015 64.134 63.100 0.033 0.000 0.801 150 P CB 0.490 32.188 31.700 -0.003 0.000 0.764 151 Q N -1.419 118.297 119.800 -0.141 0.000 2.269 151 Q HA -0.064 4.276 4.340 -0.000 0.000 0.201 151 Q C 0.006 175.728 176.000 -0.464 0.000 0.946 151 Q CA 0.502 56.052 55.803 -0.422 0.000 0.877 151 Q CB 0.075 28.444 28.738 -0.616 0.000 0.963 151 Q HN 0.286 nan 8.270 nan 0.000 0.472 152 W N 1.332 122.733 121.300 0.168 0.000 2.336 152 W HA 0.357 5.018 4.660 0.001 0.000 0.315 152 W C -1.045 175.573 176.519 0.165 0.000 1.016 152 W CA -1.097 56.370 57.345 0.203 0.000 1.318 152 W CB 0.910 30.546 29.460 0.293 0.000 1.247 152 W HN -0.028 nan 8.180 nan 0.000 0.414 153 L N 5.826 127.263 121.223 0.358 0.000 2.265 153 L HA 0.574 4.914 4.340 -0.000 0.000 0.288 153 L C -0.689 176.277 176.870 0.159 0.000 1.058 153 L CA -0.654 54.333 54.840 0.245 0.000 0.809 153 L CB 0.127 42.335 42.059 0.249 0.000 1.179 153 L HN 0.360 nan 8.230 nan 0.000 0.429 154 I N 7.601 128.185 120.570 0.023 0.000 2.439 154 I HA 0.437 4.607 4.170 -0.000 0.000 0.283 154 I C -0.201 175.842 176.117 -0.122 0.000 1.023 154 I CA -0.283 60.905 61.300 -0.185 0.000 1.100 154 I CB 1.155 38.709 38.000 -0.744 0.000 1.238 154 I HN 0.727 nan 8.210 nan 0.000 0.445 155 M N 5.042 124.574 119.600 -0.115 0.000 2.755 155 M HA 0.592 5.072 4.480 -0.000 0.000 0.273 155 M C -1.822 174.336 176.300 -0.237 0.000 1.278 155 M CA -1.045 54.166 55.300 -0.148 0.000 0.819 155 M CB 2.415 34.916 32.600 -0.165 0.000 1.694 155 M HN 0.171 nan 8.290 nan 0.000 0.460 156 L N 1.680 122.743 121.223 -0.267 0.000 2.265 156 L HA 0.417 4.757 4.340 -0.000 0.000 0.288 156 L C 1.027 177.530 176.870 -0.613 0.000 1.058 156 L CA -0.385 54.258 54.840 -0.329 0.000 0.809 156 L CB 1.256 43.217 42.059 -0.163 0.000 1.179 156 L HN 1.092 nan 8.230 nan 0.000 0.429 157 G N 5.489 113.668 108.800 -1.035 0.000 3.397 157 G HA2 0.150 4.110 3.960 -0.000 0.000 0.248 157 G HA3 0.150 4.110 3.960 -0.000 0.000 0.248 157 G C 0.327 174.819 174.900 -0.680 0.000 1.284 157 G CA -0.177 43.992 45.100 -1.552 0.000 1.570 157 G HN 0.339 nan 8.290 nan 0.000 0.587 158 I N 1.077 121.387 120.570 -0.434 0.000 2.359 158 I HA 0.162 4.332 4.170 -0.000 0.000 0.284 158 I C 0.709 176.719 176.117 -0.178 0.000 1.018 158 I CA -1.669 59.492 61.300 -0.232 0.000 1.173 158 I CB 0.603 38.511 38.000 -0.152 0.000 1.326 158 I HN 0.011 nan 8.210 nan 0.000 0.462 159 C N 6.496 125.732 119.300 -0.107 0.000 2.538 159 C HA 0.025 4.485 4.460 -0.000 0.000 0.408 159 C C 2.104 177.138 174.990 0.075 0.000 1.421 159 C CA 0.463 59.492 59.018 0.017 0.000 1.642 159 C CB -0.296 27.517 27.740 0.121 0.000 2.553 159 C HN 0.959 nan 8.230 nan 0.000 0.604 160 T N 1.970 116.612 114.554 0.146 0.000 3.163 160 T HA -0.082 4.268 4.350 -0.000 0.000 0.260 160 T C 1.400 176.192 174.700 0.152 0.000 1.156 160 T CA 1.592 63.763 62.100 0.119 0.000 1.072 160 T CB -0.535 68.406 68.868 0.121 0.000 0.937 160 T HN 0.953 nan 8.240 nan 0.000 0.528 161 H N 1.151 120.260 119.070 0.064 0.000 2.320 161 H HA 0.242 4.798 4.556 0.000 0.000 0.312 161 H C 0.993 176.326 175.328 0.007 0.000 1.051 161 H CA 0.872 56.935 56.048 0.025 0.000 1.339 161 H CB 0.001 29.782 29.762 0.032 0.000 1.437 161 H HN 0.309 nan 8.280 nan 0.000 0.538 162 L N 0.070 121.198 121.223 -0.159 0.000 3.168 162 L HA 0.264 4.604 4.340 -0.000 0.000 0.277 162 L C 0.932 177.773 176.870 -0.048 0.000 1.245 162 L CA 0.461 55.175 54.840 -0.210 0.000 1.035 162 L CB 1.577 43.420 42.059 -0.360 0.000 1.399 162 L HN 0.825 nan 8.230 nan 0.000 0.580 163 G N -0.638 108.160 108.800 -0.003 0.000 2.175 163 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 163 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 163 G C 0.414 175.310 174.900 -0.007 0.000 0.982 163 G CA -0.008 45.085 45.100 -0.011 0.000 0.641 163 G HN 0.338 nan 8.290 nan 0.000 0.527 164 c N -0.284 118.328 118.600 0.020 0.000 2.633 164 c HA 0.557 5.127 4.570 -0.000 0.000 0.345 164 c C 1.326 175.415 174.090 -0.002 0.000 1.384 164 c CA -0.318 56.017 56.329 0.010 0.000 2.418 164 c CB 1.169 43.685 42.510 0.010 0.000 2.425 164 c HN 0.404 nan 8.230 nan 0.000 0.705 165 V N 3.181 123.107 119.914 0.019 0.000 2.333 165 V HA 0.254 4.374 4.120 -0.000 0.000 0.274 165 V C -2.069 174.109 176.094 0.139 0.000 1.028 165 V CA -1.006 61.322 62.300 0.047 0.000 0.851 165 V CB 0.936 32.809 31.823 0.084 0.000 1.000 165 V HN 0.775 nan 8.190 nan 0.000 0.456 166 P HA 0.181 nan 4.420 nan 0.000 0.266 166 P C -0.204 177.354 177.300 0.430 0.000 1.195 166 P CA 0.037 63.304 63.100 0.278 0.000 0.768 166 P CB 0.510 32.362 31.700 0.252 0.000 0.838 167 I N 1.898 122.683 120.570 0.359 0.000 2.441 167 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 167 I C 1.371 177.661 176.117 0.288 0.000 1.049 167 I CA -0.084 61.395 61.300 0.299 0.000 1.381 167 I CB 0.680 38.828 38.000 0.247 0.000 1.409 167 I HN 0.373 nan 8.210 nan 0.000 0.523 168 G N 3.519 112.389 108.800 0.116 0.000 2.467 168 G HA2 0.206 4.166 3.960 -0.000 0.000 0.257 168 G HA3 0.206 4.166 3.960 -0.000 0.000 0.257 168 G C 0.044 174.761 174.900 -0.305 0.000 1.227 168 G CA -0.207 44.738 45.100 -0.260 0.000 0.835 168 G HN 0.845 nan 8.290 nan 0.000 0.556 169 E N -1.498 118.369 120.200 -0.554 0.000 2.252 169 E HA -0.125 4.224 4.350 -0.000 0.000 0.218 169 E C 0.301 176.800 176.600 -0.168 0.000 1.253 169 E CA 0.420 56.615 56.400 -0.341 0.000 0.705 169 E CB -1.493 28.063 29.700 -0.240 0.000 1.172 169 E HN 0.973 nan 8.360 nan 0.000 0.369 170 A N -0.171 122.586 122.820 -0.105 0.000 2.593 170 A HA 0.947 5.267 4.320 -0.000 0.000 0.290 170 A C 0.417 178.059 177.584 0.097 0.000 1.126 170 A CA 0.141 52.175 52.037 -0.005 0.000 0.695 170 A CB 1.776 20.807 19.000 0.051 0.000 1.290 170 A HN 0.932 nan 8.150 nan 0.000 0.414 171 G N -0.297 108.520 108.800 0.029 0.000 2.466 171 G HA2 0.125 4.085 3.960 -0.000 0.000 0.316 171 G HA3 0.125 4.085 3.960 -0.000 0.000 0.316 171 G C -0.687 174.352 174.900 0.232 0.000 1.270 171 G CA 0.260 45.508 45.100 0.248 0.000 0.982 171 G HN 0.764 nan 8.290 nan 0.000 0.506 172 D N -0.206 120.425 120.400 0.385 0.000 2.395 172 D HA 0.344 4.984 4.640 -0.000 0.000 0.213 172 D C 0.586 176.657 176.300 -0.382 0.000 1.110 172 D CA 0.395 54.332 54.000 -0.105 0.000 0.835 172 D CB 0.141 40.721 40.800 -0.367 0.000 0.965 172 D HN 0.210 nan 8.370 nan 0.000 0.505 173 F N -0.226 119.777 119.950 0.089 0.000 2.810 173 F HA 0.303 4.830 4.527 -0.000 0.000 0.353 173 F C 1.364 177.210 175.800 0.075 0.000 1.227 173 F CA -0.758 57.289 58.000 0.079 0.000 1.210 173 F CB 0.760 39.828 39.000 0.113 0.000 1.039 173 F HN -0.094 nan 8.300 nan 0.000 0.509 174 G N 0.919 109.795 108.800 0.126 0.000 2.356 174 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.296 174 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.296 174 G C 0.658 175.562 174.900 0.006 0.000 1.022 174 G CA 0.453 45.575 45.100 0.037 0.000 0.961 174 G HN 0.854 nan 8.290 nan 0.000 0.510 175 G N -1.520 107.310 108.800 0.049 0.000 3.420 175 G HA2 0.570 4.530 3.960 -0.000 0.000 0.183 175 G HA3 0.570 4.530 3.960 -0.000 0.000 0.183 175 G C -0.376 174.403 174.900 -0.201 0.000 1.315 175 G CA -0.333 44.724 45.100 -0.070 0.000 0.958 175 G HN 0.314 nan 8.290 nan 0.000 0.745 176 W N -0.260 121.207 121.300 0.278 0.000 2.639 176 W HA 0.705 5.365 4.660 -0.001 0.000 0.347 176 W C -1.479 175.295 176.519 0.425 0.000 1.067 176 W CA -0.638 56.878 57.345 0.285 0.000 1.218 176 W CB 2.054 31.648 29.460 0.224 0.000 1.393 176 W HN 0.240 nan 8.180 nan 0.000 0.557 177 F N 2.342 122.509 119.950 0.362 0.000 2.539 177 F HA 0.427 4.954 4.527 -0.000 0.000 0.318 177 F C -0.819 175.090 175.800 0.181 0.000 1.135 177 F CA -1.164 56.936 58.000 0.167 0.000 0.915 177 F CB 0.870 39.869 39.000 -0.001 0.000 1.176 177 F HN 0.210 nan 8.300 nan 0.000 0.440 178 C N 10.008 128.988 119.300 -0.533 0.000 2.281 178 C HA 0.435 4.895 4.460 -0.000 0.000 0.336 178 C C -1.033 173.426 174.990 -0.886 0.000 1.217 178 C CA -1.757 57.007 59.018 -0.424 0.000 1.730 178 C CB 0.237 27.911 27.740 -0.109 0.000 2.338 178 C HN 0.760 nan 8.230 nan 0.000 0.521 179 P HA -0.021 nan 4.420 nan 0.000 0.226 179 P C 1.505 178.673 177.300 -0.221 0.000 1.153 179 P CA 1.139 64.076 63.100 -0.272 0.000 0.777 179 P CB -0.059 31.639 31.700 -0.003 0.000 0.794 180 c N -0.682 117.771 118.600 -0.244 0.000 2.436 180 c HA -0.086 4.484 4.570 -0.000 0.000 0.277 180 c C 2.042 175.758 174.090 -0.623 0.000 1.241 180 c CA 1.265 57.369 56.329 -0.376 0.000 1.721 180 c CB -2.067 40.270 42.510 -0.288 0.000 2.043 180 c HN 0.400 nan 8.230 nan 0.000 0.472 181 H N -1.782 117.273 119.070 -0.024 0.000 3.052 181 H HA 0.361 4.917 4.556 -0.000 0.000 0.257 181 H C 1.079 176.373 175.328 -0.057 0.000 1.193 181 H CA 0.598 56.650 56.048 0.007 0.000 1.072 181 H CB 0.067 29.889 29.762 0.100 0.000 1.685 181 H HN 0.421 nan 8.280 nan 0.000 0.630 182 G N 1.198 109.918 108.800 -0.133 0.000 2.341 182 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.278 182 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.278 182 G C -0.318 174.535 174.900 -0.078 0.000 1.111 182 G CA 0.213 45.235 45.100 -0.129 0.000 0.982 182 G HN 0.287 nan 8.290 nan 0.000 0.502 183 S N 0.006 115.553 115.700 -0.255 0.000 2.462 183 S HA 0.609 5.079 4.470 -0.000 0.000 0.294 183 S C -0.099 174.393 174.600 -0.180 0.000 1.144 183 S CA -0.517 57.586 58.200 -0.162 0.000 1.088 183 S CB 0.745 63.844 63.200 -0.168 0.000 1.009 183 S HN 0.504 nan 8.310 nan 0.000 0.484 184 H N 1.549 120.570 119.070 -0.081 0.000 2.467 184 H HA 0.496 5.052 4.556 0.000 0.000 0.326 184 H C -1.102 174.077 175.328 -0.249 0.000 1.094 184 H CA -0.200 55.903 56.048 0.090 0.000 1.253 184 H CB 0.583 30.503 29.762 0.263 0.000 1.439 184 H HN 0.515 nan 8.280 nan 0.000 0.479 185 Y N 0.912 121.398 120.300 0.311 0.000 2.468 185 Y HA 0.218 4.769 4.550 0.001 0.000 0.342 185 Y C 0.187 176.279 175.900 0.320 0.000 1.021 185 Y CA -1.102 57.147 58.100 0.249 0.000 1.079 185 Y CB 1.255 39.900 38.460 0.308 0.000 1.226 185 Y HN 0.711 nan 8.280 nan 0.000 0.460 186 D N 0.254 120.886 120.400 0.387 0.000 2.506 186 D HA 0.083 4.723 4.640 -0.000 0.000 0.272 186 D C 0.698 177.249 176.300 0.418 0.000 1.214 186 D CA -0.445 53.773 54.000 0.364 0.000 1.067 186 D CB 0.638 41.591 40.800 0.255 0.000 1.117 186 D HN 0.406 nan 8.370 nan 0.000 0.578 187 I N -0.478 120.277 120.570 0.308 0.000 3.241 187 I HA -0.089 4.081 4.170 -0.000 0.000 0.280 187 I C 1.581 177.897 176.117 0.332 0.000 1.320 187 I CA 0.999 62.476 61.300 0.295 0.000 1.413 187 I CB -0.688 37.407 38.000 0.158 0.000 1.060 187 I HN 0.419 nan 8.210 nan 0.000 0.500 188 S N -0.440 115.436 115.700 0.294 0.000 2.523 188 S HA 0.314 4.784 4.470 -0.000 0.000 0.217 188 S C 1.426 176.159 174.600 0.220 0.000 0.996 188 S CA 0.395 58.731 58.200 0.228 0.000 0.921 188 S CB -0.195 63.103 63.200 0.164 0.000 0.829 188 S HN 0.649 nan 8.310 nan 0.000 0.495 189 G N 1.826 110.810 108.800 0.307 0.000 2.137 189 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.237 189 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.237 189 G C -0.114 174.950 174.900 0.273 0.000 1.002 189 G CA -0.044 45.186 45.100 0.216 0.000 0.702 189 G HN 0.559 nan 8.290 nan 0.000 0.515 190 R N -0.769 119.898 120.500 0.278 0.000 2.500 190 R HA 0.636 4.976 4.340 -0.000 0.000 0.277 190 R C 0.383 176.800 176.300 0.195 0.000 1.026 190 R CA -0.964 55.264 56.100 0.215 0.000 1.058 190 R CB 1.127 31.493 30.300 0.111 0.000 1.078 190 R HN 0.234 nan 8.270 nan 0.000 0.509 191 I N 2.171 122.784 120.570 0.071 0.000 2.452 191 I HA 0.011 4.181 4.170 -0.000 0.000 0.287 191 I C 0.598 176.560 176.117 -0.258 0.000 1.079 191 I CA 0.451 61.614 61.300 -0.230 0.000 1.387 191 I CB 0.481 38.379 38.000 -0.171 0.000 1.404 191 I HN 0.539 nan 8.210 nan 0.000 0.522 192 R N 5.502 125.749 120.500 -0.421 0.000 2.225 192 R HA 0.315 4.655 4.340 -0.000 0.000 0.194 192 R C 0.100 176.134 176.300 -0.443 0.000 0.949 192 R CA 0.231 55.989 56.100 -0.571 0.000 1.088 192 R CB -0.031 29.476 30.300 -1.321 0.000 1.106 192 R HN 0.555 nan 8.270 nan 0.000 0.566 193 K N -0.518 119.688 120.400 -0.324 0.000 2.527 193 K HA 0.451 4.771 4.320 -0.000 0.000 0.260 193 K C -0.977 175.605 176.600 -0.030 0.000 0.937 193 K CA 0.109 56.329 56.287 -0.112 0.000 0.826 193 K CB 2.176 34.665 32.500 -0.019 0.000 1.359 193 K HN 0.232 nan 8.250 nan 0.000 0.434 194 G N 2.544 111.330 108.800 -0.023 0.000 2.525 194 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.685 194 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.685 194 G C -2.188 172.627 174.900 -0.142 0.000 1.290 194 G CA -0.475 44.596 45.100 -0.048 0.000 0.915 194 G HN 0.435 nan 8.290 nan 0.000 0.548 195 P HA 0.162 nan 4.420 nan 0.000 0.222 195 P C 1.131 178.243 177.300 -0.313 0.000 1.147 195 P CA 1.584 64.451 63.100 -0.388 0.000 0.790 195 P CB -0.105 31.107 31.700 -0.813 0.000 0.780 196 A N 2.416 125.101 122.820 -0.225 0.000 2.524 196 A HA 0.173 4.493 4.320 -0.000 0.000 0.250 196 A C -0.960 176.610 177.584 -0.024 0.000 1.078 196 A CA -0.767 51.254 52.037 -0.026 0.000 0.761 196 A CB -0.263 18.759 19.000 0.036 0.000 1.012 196 A HN 0.146 nan 8.150 nan 0.000 0.500 197 P HA 0.143 nan 4.420 nan 0.000 0.239 197 P C -0.007 177.310 177.300 0.028 0.000 1.188 197 P CA 0.624 63.734 63.100 0.018 0.000 0.794 197 P CB 0.249 31.967 31.700 0.031 0.000 0.937 198 L N -0.744 120.516 121.223 0.062 0.000 2.277 198 L HA 0.451 4.791 4.340 -0.000 0.000 0.254 198 L C 0.203 177.156 176.870 0.139 0.000 1.044 198 L CA -1.294 53.590 54.840 0.074 0.000 0.842 198 L CB 1.149 43.243 42.059 0.060 0.000 1.422 198 L HN -0.271 nan 8.230 nan 0.000 0.422 199 N N 0.786 119.558 118.700 0.121 0.000 2.513 199 N HA 0.376 5.116 4.740 -0.000 0.000 0.274 199 N C -0.585 174.985 175.510 0.100 0.000 1.189 199 N CA -0.493 52.658 53.050 0.168 0.000 0.975 199 N CB 0.961 39.514 38.487 0.109 0.000 1.157 199 N HN 0.392 nan 8.380 nan 0.000 0.465 200 L N 0.879 122.118 121.223 0.027 0.000 2.584 200 L HA -0.027 4.313 4.340 -0.000 0.000 0.272 200 L C 1.331 178.150 176.870 -0.085 0.000 1.195 200 L CA 0.334 55.085 54.840 -0.148 0.000 0.920 200 L CB -0.117 41.731 42.059 -0.352 0.000 1.173 200 L HN 0.468 nan 8.230 nan 0.000 0.489 201 E N 2.921 123.075 120.200 -0.077 0.000 2.413 201 E HA 0.101 4.451 4.350 -0.000 0.000 0.263 201 E C -0.835 175.736 176.600 -0.048 0.000 1.015 201 E CA -0.538 55.837 56.400 -0.042 0.000 0.916 201 E CB 0.771 30.454 29.700 -0.029 0.000 0.947 201 E HN 0.311 nan 8.360 nan 0.000 0.440 202 I N 6.793 127.356 120.570 -0.011 0.000 2.354 202 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 202 I C -1.901 174.220 176.117 0.006 0.000 0.989 202 I CA -2.053 59.259 61.300 0.019 0.000 1.188 202 I CB 1.361 39.403 38.000 0.069 0.000 1.342 202 I HN 0.478 nan 8.210 nan 0.000 0.457 203 P HA 0.424 nan 4.420 nan 0.000 0.281 203 P C -1.041 176.228 177.300 -0.051 0.000 1.264 203 P CA -0.678 62.362 63.100 -0.100 0.000 0.824 203 P CB 1.169 32.671 31.700 -0.331 0.000 1.092 204 A N 2.152 124.891 122.820 -0.134 0.000 2.488 204 A HA 0.476 4.796 4.320 -0.000 0.000 0.249 204 A C -0.465 177.036 177.584 -0.137 0.000 1.083 204 A CA 0.171 52.110 52.037 -0.164 0.000 0.768 204 A CB -0.856 18.072 19.000 -0.120 0.000 1.017 204 A HN 0.633 nan 8.150 nan 0.000 0.496 205 Y N -0.879 119.273 120.300 -0.246 0.000 2.609 205 Y HA 0.767 5.317 4.550 0.000 0.000 0.336 205 Y C -0.752 174.970 175.900 -0.295 0.000 1.129 205 Y CA -1.171 56.741 58.100 -0.314 0.000 1.040 205 Y CB 1.003 39.219 38.460 -0.406 0.000 1.310 205 Y HN 0.630 nan 8.280 nan 0.000 0.460 206 E N 1.398 121.513 120.200 -0.141 0.000 2.369 206 E HA 0.554 4.904 4.350 -0.000 0.000 0.270 206 E C -1.860 174.608 176.600 -0.220 0.000 0.909 206 E CA -0.963 55.349 56.400 -0.147 0.000 0.775 206 E CB 2.727 32.387 29.700 -0.066 0.000 1.270 206 E HN 0.498 nan 8.360 nan 0.000 0.445 207 F N 0.702 120.680 119.950 0.048 0.000 2.440 207 F HA 0.361 4.888 4.527 -0.000 0.000 0.328 207 F C 0.309 176.110 175.800 0.001 0.000 1.070 207 F CA -0.333 57.679 58.000 0.021 0.000 1.011 207 F CB 1.328 40.355 39.000 0.045 0.000 1.226 207 F HN 0.260 nan 8.300 nan 0.000 0.491 208 D N 1.308 121.829 120.400 0.202 0.000 2.934 208 D HA 0.325 4.965 4.640 -0.000 0.000 0.249 208 D C 0.373 176.722 176.300 0.081 0.000 1.293 208 D CA 0.796 54.857 54.000 0.102 0.000 0.812 208 D CB 0.461 41.290 40.800 0.047 0.000 1.439 208 D HN 0.747 nan 8.370 nan 0.000 0.555 209 G N 3.061 111.912 108.800 0.086 0.000 2.543 209 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.286 209 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.286 209 G C 0.755 175.687 174.900 0.053 0.000 1.153 209 G CA 0.459 45.592 45.100 0.054 0.000 0.968 209 G HN 0.422 nan 8.290 nan 0.000 0.544 210 D N 2.205 122.623 120.400 0.030 0.000 2.363 210 D HA 0.143 4.783 4.640 -0.000 0.000 0.220 210 D C 1.216 177.498 176.300 -0.030 0.000 0.994 210 D CA 1.491 55.497 54.000 0.010 0.000 0.890 210 D CB 0.114 40.917 40.800 0.004 0.000 0.906 210 D HN 0.668 nan 8.370 nan 0.000 0.530 211 K N 0.058 120.450 120.400 -0.012 0.000 2.375 211 K HA 0.522 4.842 4.320 -0.000 0.000 0.249 211 K C -0.850 175.725 176.600 -0.042 0.000 0.942 211 K CA -0.941 55.312 56.287 -0.058 0.000 0.806 211 K CB 2.588 35.054 32.500 -0.056 0.000 1.227 211 K HN -0.170 nan 8.250 nan 0.000 0.430 212 V N 2.965 122.786 119.914 -0.155 0.000 2.547 212 V HA 0.527 4.647 4.120 -0.000 0.000 0.299 212 V C -0.716 175.244 176.094 -0.225 0.000 1.040 212 V CA -1.158 60.980 62.300 -0.270 0.000 0.913 212 V CB 1.268 32.773 31.823 -0.530 0.000 0.992 212 V HN 0.842 nan 8.190 nan 0.000 0.449 213 I N 6.921 127.370 120.570 -0.202 0.000 2.405 213 I HA 0.458 4.628 4.170 -0.000 0.000 0.280 213 I C -0.779 175.230 176.117 -0.181 0.000 1.027 213 I CA -0.581 60.629 61.300 -0.150 0.000 1.161 213 I CB 1.345 39.294 38.000 -0.085 0.000 1.300 213 I HN 0.470 nan 8.210 nan 0.000 0.463 214 V N 7.668 127.430 119.914 -0.254 0.000 2.439 214 V HA 0.786 4.906 4.120 -0.000 0.000 0.271 214 V C 0.784 176.611 176.094 -0.445 0.000 1.040 214 V CA 0.286 62.343 62.300 -0.405 0.000 1.002 214 V CB -0.056 31.415 31.823 -0.587 0.000 1.000 214 V HN 0.954 nan 8.190 nan 0.000 0.477 215 G N 0.000 108.587 108.800 -0.355 0.000 5.446 215 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 215 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 215 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925