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 2icu_1_B DATA FIRST_RESID 10 DATA SEQUENCE GRFAQSQTRE DYLALLAEDI ERDIPYDPEP IGRYNVAPGT KVLLLSERDE DATA SEQUENCE HLHLDPVFWG YAPGWXDKPP LINARVETAA TSRXFKPLWQ HGRAICFADG DATA SEQUENCE WFEWKXXXXX XQPFFIYRAD GQPIFXAAIG STPFERGDEA EGFLIVTAAA DATA SEQUENCE DQGLVDIHDR RPLVLSPEAA REWXRQEISG KEASEIAASG CVPANQFSWH DATA SEQUENCE PVSRAVGNVK NQGAELIQPV 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 10 G C 0.000 175.177 174.900 0.462 0.000 0.946 10 G CA 0.000 45.288 45.100 0.314 0.000 0.502 11 R N 0.931 121.857 120.500 0.709 0.000 2.579 11 R HA 0.768 5.110 4.340 0.002 0.000 0.260 11 R C -1.245 175.574 176.300 0.865 0.000 1.103 11 R CA -0.790 55.715 56.100 0.676 0.000 0.942 11 R CB 1.352 32.033 30.300 0.636 0.000 1.251 11 R HN 0.840 nan 8.270 nan 0.000 0.450 12 F N 0.494 120.834 119.950 0.650 0.000 2.715 12 F HA 0.942 5.471 4.527 0.003 0.000 0.318 12 F C -1.366 174.729 175.800 0.492 0.000 1.141 12 F CA -1.347 56.961 58.000 0.514 0.000 0.950 12 F CB 1.261 40.418 39.000 0.262 0.000 1.374 12 F HN 0.515 nan 8.300 nan 0.000 0.477 13 A N 0.957 124.163 122.820 0.645 0.000 2.337 13 A HA 0.696 5.018 4.320 0.002 0.000 0.329 13 A C -1.082 176.737 177.584 0.390 0.000 1.146 13 A CA -0.590 51.703 52.037 0.426 0.000 0.800 13 A CB 1.514 20.721 19.000 0.345 0.000 1.220 13 A HN 0.863 nan 8.150 nan 0.000 0.472 14 Q N 1.705 121.628 119.800 0.206 0.000 3.429 14 Q HA 0.261 4.602 4.340 0.002 0.000 0.237 14 Q C 0.172 176.226 176.000 0.090 0.000 0.932 14 Q CA 0.291 56.209 55.803 0.192 0.000 0.731 14 Q CB 0.720 29.579 28.738 0.202 0.000 1.383 14 Q HN 0.919 nan 8.270 nan 0.000 0.446 15 S N 0.899 116.614 115.700 0.025 0.000 2.497 15 S HA 0.139 4.610 4.470 0.002 0.000 0.218 15 S C 0.625 175.197 174.600 -0.047 0.000 1.023 15 S CA -0.153 57.879 58.200 -0.279 0.000 0.913 15 S CB 0.359 63.030 63.200 -0.882 0.000 0.800 15 S HN 0.527 nan 8.310 nan 0.000 0.505 16 Q N 1.720 121.587 119.800 0.112 0.000 2.177 16 Q HA 0.406 4.747 4.340 0.002 0.000 0.183 16 Q C 0.178 176.176 176.000 -0.002 0.000 1.040 16 Q CA -0.280 55.477 55.803 -0.076 0.000 1.089 16 Q CB 0.325 28.810 28.738 -0.421 0.000 1.130 16 Q HN 0.489 nan 8.270 nan 0.000 0.575 17 T N -2.357 112.119 114.554 -0.129 0.000 2.849 17 T HA 0.219 4.571 4.350 0.002 0.000 0.284 17 T C 0.849 175.529 174.700 -0.034 0.000 1.004 17 T CA -0.509 61.556 62.100 -0.058 0.000 1.021 17 T CB 0.862 69.679 68.868 -0.084 0.000 1.013 17 T HN 0.491 nan 8.240 nan 0.000 0.527 18 R N 0.559 121.077 120.500 0.031 0.000 2.096 18 R HA -0.112 4.229 4.340 0.002 0.000 0.240 18 R C 2.517 178.797 176.300 -0.034 0.000 1.139 18 R CA 1.846 57.977 56.100 0.051 0.000 0.952 18 R CB -0.288 30.055 30.300 0.072 0.000 0.854 18 R HN 0.693 nan 8.270 nan 0.000 0.436 19 E N 0.742 120.925 120.200 -0.029 0.000 2.160 19 E HA -0.191 4.160 4.350 0.002 0.000 0.195 19 E C 1.511 178.052 176.600 -0.098 0.000 0.991 19 E CA 1.055 57.447 56.400 -0.014 0.000 0.810 19 E CB -0.235 29.499 29.700 0.056 0.000 0.742 19 E HN 0.399 nan 8.360 nan 0.000 0.466 20 D N -0.031 120.241 120.400 -0.214 0.000 2.117 20 D HA -0.150 4.492 4.640 0.002 0.000 0.197 20 D C 1.783 177.839 176.300 -0.407 0.000 0.987 20 D CA 1.032 54.824 54.000 -0.347 0.000 0.829 20 D CB -0.173 40.307 40.800 -0.533 0.000 0.961 20 D HN 0.304 nan 8.370 nan 0.000 0.460 21 Y N 0.357 120.479 120.300 -0.296 0.000 2.420 21 Y HA 0.110 4.661 4.550 0.002 0.000 0.292 21 Y C 2.320 178.115 175.900 -0.174 0.000 1.119 21 Y CA 0.280 58.121 58.100 -0.431 0.000 1.229 21 Y CB -0.191 37.426 38.460 -1.406 0.000 1.026 21 Y HN -0.085 nan 8.280 nan 0.000 0.554 22 L N -1.252 119.954 121.223 -0.028 0.000 2.446 22 L HA 0.079 4.421 4.340 0.002 0.000 0.219 22 L C 2.489 179.374 176.870 0.025 0.000 1.116 22 L CA 0.534 55.389 54.840 0.025 0.000 0.844 22 L CB -0.520 41.558 42.059 0.030 0.000 0.970 22 L HN 0.144 nan 8.230 nan 0.000 0.457 23 A N 0.744 123.576 122.820 0.020 0.000 1.917 23 A HA -0.196 4.125 4.320 0.002 0.000 0.219 23 A C 2.122 179.720 177.584 0.023 0.000 1.182 23 A CA 1.657 53.704 52.037 0.016 0.000 0.633 23 A CB -0.627 18.375 19.000 0.003 0.000 0.819 23 A HN 0.417 nan 8.150 nan 0.000 0.448 24 L N -1.055 120.205 121.223 0.060 0.000 2.554 24 L HA 0.097 4.438 4.340 0.002 0.000 0.226 24 L C 1.889 178.715 176.870 -0.074 0.000 1.137 24 L CA 0.100 54.961 54.840 0.035 0.000 0.863 24 L CB -0.075 42.073 42.059 0.148 0.000 0.985 24 L HN 0.360 nan 8.230 nan 0.000 0.451 25 L N -0.990 120.169 121.223 -0.106 0.000 2.467 25 L HA 0.401 4.742 4.340 0.002 0.000 0.213 25 L C 0.652 177.466 176.870 -0.092 0.000 1.053 25 L CA 0.039 54.774 54.840 -0.176 0.000 0.847 25 L CB 0.284 42.197 42.059 -0.243 0.000 1.075 25 L HN 0.128 nan 8.230 nan 0.000 0.479 26 A N -0.236 122.555 122.820 -0.049 0.000 2.589 26 A HA 0.598 4.920 4.320 0.002 0.000 0.296 26 A C -0.532 177.041 177.584 -0.018 0.000 1.062 26 A CA -0.198 51.819 52.037 -0.034 0.000 0.686 26 A CB 0.726 19.710 19.000 -0.027 0.000 1.282 26 A HN 0.037 nan 8.150 nan 0.000 0.404 27 E N 0.510 120.698 120.200 -0.020 0.000 2.408 27 E HA 0.315 4.666 4.350 0.002 0.000 0.259 27 E C 0.370 176.969 176.600 -0.003 0.000 1.110 27 E CA 0.414 56.806 56.400 -0.012 0.000 0.929 27 E CB 0.025 29.714 29.700 -0.017 0.000 0.971 27 E HN 0.649 nan 8.360 nan 0.000 0.438 28 D N -0.037 120.365 120.400 0.004 0.000 2.133 28 D HA -0.213 4.428 4.640 0.002 0.000 0.192 28 D C 1.924 178.240 176.300 0.027 0.000 1.001 28 D CA 2.145 56.154 54.000 0.016 0.000 0.844 28 D CB -0.358 40.447 40.800 0.008 0.000 0.944 28 D HN 0.728 nan 8.370 nan 0.000 0.447 29 I N -1.417 119.165 120.570 0.019 0.000 2.756 29 I HA -0.066 4.105 4.170 0.002 0.000 0.262 29 I C 1.033 177.171 176.117 0.035 0.000 1.225 29 I CA 1.132 62.454 61.300 0.037 0.000 1.472 29 I CB -0.318 37.695 38.000 0.021 0.000 1.094 29 I HN -0.101 nan 8.210 nan 0.000 0.454 30 E N 1.401 121.591 120.200 -0.016 0.000 2.479 30 E HA 0.154 4.506 4.350 0.002 0.000 0.193 30 E C 0.126 176.733 176.600 0.011 0.000 1.049 30 E CA -0.068 56.271 56.400 -0.101 0.000 0.870 30 E CB 0.210 29.853 29.700 -0.095 0.000 0.944 30 E HN 0.564 nan 8.360 nan 0.000 0.492 31 R N 1.104 121.658 120.500 0.091 0.000 2.474 31 R HA 0.241 4.582 4.340 0.002 0.000 0.295 31 R C -0.574 175.757 176.300 0.053 0.000 0.980 31 R CA -0.533 55.605 56.100 0.064 0.000 0.934 31 R CB 0.995 31.319 30.300 0.039 0.000 1.101 31 R HN -0.143 nan 8.270 nan 0.000 0.469 32 D N 3.485 123.800 120.400 -0.142 0.000 2.517 32 D HA 0.257 4.898 4.640 0.002 0.000 0.301 32 D C -1.007 175.159 176.300 -0.224 0.000 1.202 32 D CA -0.247 53.594 54.000 -0.265 0.000 0.910 32 D CB 0.168 40.657 40.800 -0.518 0.000 1.021 32 D HN 0.444 nan 8.370 nan 0.000 0.499 33 I N 2.868 123.400 120.570 -0.063 0.000 2.583 33 I HA 0.248 4.419 4.170 0.002 0.000 0.276 33 I C -2.074 174.072 176.117 0.049 0.000 1.089 33 I CA -1.759 59.545 61.300 0.006 0.000 1.103 33 I CB 1.637 39.663 38.000 0.043 0.000 1.209 33 I HN -0.022 nan 8.210 nan 0.000 0.484 34 P HA -0.134 nan 4.420 nan 0.000 0.263 34 P C -0.620 176.743 177.300 0.105 0.000 1.175 34 P CA 0.165 63.312 63.100 0.079 0.000 0.761 34 P CB 0.217 31.954 31.700 0.062 0.000 0.794 35 Y N 2.973 123.285 120.300 0.021 0.000 2.632 35 Y HA 0.148 4.700 4.550 0.003 0.000 0.329 35 Y C 0.154 176.071 175.900 0.028 0.000 1.174 35 Y CA 0.455 58.569 58.100 0.022 0.000 1.469 35 Y CB 0.103 38.572 38.460 0.015 0.000 1.242 35 Y HN 0.273 nan 8.280 nan 0.000 0.540 36 D N 8.603 128.611 120.400 -0.653 0.000 2.602 36 D HA 0.243 4.885 4.640 0.002 0.000 0.245 36 D C -2.237 173.675 176.300 -0.646 0.000 1.325 36 D CA -1.909 51.789 54.000 -0.503 0.000 0.952 36 D CB 1.887 42.575 40.800 -0.186 0.000 1.317 36 D HN 0.362 nan 8.370 nan 0.000 0.577 37 P HA 0.008 nan 4.420 nan 0.000 0.233 37 P C 0.251 177.460 177.300 -0.152 0.000 1.167 37 P CA 0.154 63.036 63.100 -0.364 0.000 0.770 37 P CB 0.599 32.228 31.700 -0.118 0.000 0.837 38 E N 2.079 122.207 120.200 -0.120 0.000 2.324 38 E HA 0.204 4.556 4.350 0.002 0.000 0.271 38 E C -2.202 174.381 176.600 -0.028 0.000 1.028 38 E CA -2.610 53.762 56.400 -0.047 0.000 0.890 38 E CB -0.171 29.513 29.700 -0.025 0.000 1.004 38 E HN 0.086 nan 8.360 nan 0.000 0.431 39 P HA -0.013 nan 4.420 nan 0.000 0.266 39 P C 0.463 177.783 177.300 0.034 0.000 1.195 39 P CA 0.273 63.380 63.100 0.012 0.000 0.768 39 P CB 0.492 32.203 31.700 0.019 0.000 0.838 40 I N 1.729 122.341 120.570 0.069 0.000 2.264 40 I HA -0.201 3.971 4.170 0.002 0.000 0.248 40 I C 1.780 177.918 176.117 0.035 0.000 1.111 40 I CA 1.578 62.926 61.300 0.080 0.000 1.382 40 I CB -0.915 37.176 38.000 0.153 0.000 1.060 40 I HN 0.690 nan 8.210 nan 0.000 0.418 41 G N 1.421 110.208 108.800 -0.022 0.000 2.160 41 G HA2 -0.306 3.656 3.960 0.002 0.000 0.251 41 G HA3 -0.306 3.656 3.960 0.002 0.000 0.251 41 G C 0.215 175.065 174.900 -0.084 0.000 1.008 41 G CA -0.161 44.906 45.100 -0.054 0.000 0.724 41 G HN 0.404 nan 8.290 nan 0.000 0.514 42 R N -0.598 119.818 120.500 -0.141 0.000 2.215 42 R HA 0.471 4.813 4.340 0.002 0.000 0.337 42 R C 0.236 176.461 176.300 -0.124 0.000 1.010 42 R CA -0.663 55.407 56.100 -0.050 0.000 0.871 42 R CB 0.429 30.732 30.300 0.004 0.000 1.134 42 R HN 0.311 nan 8.270 nan 0.000 0.477 43 Y N 0.508 120.865 120.300 0.095 0.000 2.466 43 Y HA 0.113 4.665 4.550 0.003 0.000 0.272 43 Y C 0.749 176.763 175.900 0.188 0.000 1.169 43 Y CA 0.061 58.239 58.100 0.129 0.000 1.285 43 Y CB 0.477 38.977 38.460 0.066 0.000 1.078 43 Y HN 0.422 nan 8.280 nan 0.000 0.523 44 N N 0.161 118.983 118.700 0.203 0.000 2.732 44 N HA 0.134 4.875 4.740 0.002 0.000 0.235 44 N C -1.807 173.724 175.510 0.034 0.000 1.466 44 N CA -0.044 53.072 53.050 0.110 0.000 0.751 44 N CB 0.325 38.822 38.487 0.016 0.000 1.317 44 N HN -0.225 nan 8.380 nan 0.000 0.525 45 V N 1.235 121.114 119.914 -0.059 0.000 2.508 45 V HA 0.665 4.786 4.120 0.002 0.000 0.281 45 V C 0.731 176.793 176.094 -0.054 0.000 1.041 45 V CA -0.457 61.717 62.300 -0.211 0.000 1.016 45 V CB 0.637 32.008 31.823 -0.754 0.000 0.984 45 V HN 0.563 nan 8.190 nan 0.000 0.478 46 A N 7.418 130.263 122.820 0.041 0.000 2.340 46 A HA 0.885 5.207 4.320 0.002 0.000 0.331 46 A C -2.679 174.844 177.584 -0.101 0.000 1.140 46 A CA -2.116 49.918 52.037 -0.005 0.000 0.801 46 A CB 1.194 20.161 19.000 -0.054 0.000 1.234 46 A HN 0.648 nan 8.150 nan 0.000 0.469 47 P HA 0.234 nan 4.420 nan 0.000 0.267 47 P C 1.081 178.091 177.300 -0.483 0.000 1.201 47 P CA 2.088 64.583 63.100 -1.009 0.000 0.775 47 P CB 0.538 31.552 31.700 -1.143 0.000 0.854 48 G N 0.373 108.838 108.800 -0.559 0.000 2.179 48 G HA2 -0.221 3.740 3.960 0.002 0.000 0.260 48 G HA3 -0.221 3.740 3.960 0.002 0.000 0.260 48 G C 0.348 175.254 174.900 0.009 0.000 0.977 48 G CA 0.523 45.434 45.100 -0.314 0.000 0.641 48 G HN 0.857 nan 8.290 nan 0.000 0.533 49 T N -1.642 112.912 114.554 -0.001 0.000 2.927 49 T HA 0.692 5.043 4.350 0.002 0.000 0.281 49 T C 0.043 174.865 174.700 0.204 0.000 0.998 49 T CA -0.730 61.450 62.100 0.132 0.000 1.019 49 T CB 1.991 70.923 68.868 0.107 0.000 1.061 49 T HN 0.101 nan 8.240 nan 0.000 0.518 50 K N 1.598 122.139 120.400 0.235 0.000 2.322 50 K HA 0.518 4.839 4.320 0.002 0.000 0.283 50 K C -0.669 176.062 176.600 0.218 0.000 1.042 50 K CA -0.468 55.973 56.287 0.257 0.000 0.958 50 K CB 1.104 33.732 32.500 0.213 0.000 0.984 50 K HN 0.525 nan 8.250 nan 0.000 0.473 51 V N 4.126 124.199 119.914 0.264 0.000 2.656 51 V HA 0.307 4.429 4.120 0.002 0.000 0.307 51 V C 0.231 176.343 176.094 0.029 0.000 1.051 51 V CA -1.089 61.324 62.300 0.188 0.000 0.893 51 V CB 1.811 33.834 31.823 0.332 0.000 0.999 51 V HN 0.581 nan 8.190 nan 0.000 0.426 52 L N 4.943 126.134 121.223 -0.054 0.000 2.562 52 L HA 0.194 4.535 4.340 0.002 0.000 0.271 52 L C -0.409 176.187 176.870 -0.457 0.000 1.167 52 L CA 0.364 55.099 54.840 -0.174 0.000 0.917 52 L CB 0.156 42.157 42.059 -0.096 0.000 1.187 52 L HN 0.443 nan 8.230 nan 0.000 0.482 53 L N 4.774 125.713 121.223 -0.474 0.000 2.362 53 L HA 0.541 4.883 4.340 0.002 0.000 0.275 53 L C -0.808 175.741 176.870 -0.535 0.000 0.998 53 L CA -0.400 54.010 54.840 -0.716 0.000 0.820 53 L CB 1.809 43.310 42.059 -0.929 0.000 1.270 53 L HN 0.383 nan 8.230 nan 0.000 0.415 54 L N 4.681 125.587 121.223 -0.529 0.000 2.289 54 L HA 0.829 5.170 4.340 0.002 0.000 0.285 54 L C -0.302 176.454 176.870 -0.189 0.000 1.049 54 L CA 0.566 55.255 54.840 -0.252 0.000 0.804 54 L CB 1.324 43.306 42.059 -0.128 0.000 1.195 54 L HN 0.864 nan 8.230 nan 0.000 0.428 55 S N 2.531 118.202 115.700 -0.048 0.000 2.625 55 S HA 0.547 5.019 4.470 0.002 0.000 0.271 55 S C -1.107 173.560 174.600 0.111 0.000 1.161 55 S CA -0.948 57.271 58.200 0.031 0.000 0.820 55 S CB 1.358 64.615 63.200 0.095 0.000 1.137 55 S HN 0.679 nan 8.310 nan 0.000 0.470 56 E N 0.604 120.864 120.200 0.101 0.000 2.158 56 E HA 0.594 4.946 4.350 0.002 0.000 0.271 56 E C -0.763 175.906 176.600 0.115 0.000 0.911 56 E CA -0.709 55.761 56.400 0.116 0.000 0.767 56 E CB 0.931 30.663 29.700 0.052 0.000 1.120 56 E HN 0.720 nan 8.360 nan 0.000 0.405 57 R N 1.537 122.139 120.500 0.170 0.000 2.668 57 R HA 0.479 4.821 4.340 0.002 0.000 0.272 57 R C -0.421 175.976 176.300 0.161 0.000 1.019 57 R CA 0.079 56.234 56.100 0.093 0.000 0.894 57 R CB 0.489 30.777 30.300 -0.020 0.000 1.228 57 R HN 0.472 nan 8.270 nan 0.000 0.460 58 D N 0.933 121.401 120.400 0.113 0.000 2.708 58 D HA -0.160 4.481 4.640 0.002 0.000 0.236 58 D C 0.270 176.724 176.300 0.257 0.000 1.146 58 D CA 1.359 55.454 54.000 0.158 0.000 0.662 58 D CB -1.360 39.534 40.800 0.157 0.000 1.059 58 D HN 0.806 nan 8.370 nan 0.000 0.428 59 E N -2.579 117.709 120.200 0.147 0.000 3.065 59 E HA -0.227 4.124 4.350 0.002 0.000 0.277 59 E C -0.132 176.430 176.600 -0.063 0.000 1.008 59 E CA 1.982 58.409 56.400 0.044 0.000 0.864 59 E CB -2.251 27.441 29.700 -0.013 0.000 1.439 59 E HN 1.050 nan 8.360 nan 0.000 0.445 60 H N -1.283 117.841 119.070 0.090 0.000 2.821 60 H HA 0.576 5.134 4.556 0.002 0.000 0.373 60 H C 0.425 175.808 175.328 0.091 0.000 1.165 60 H CA -0.770 55.310 56.048 0.054 0.000 1.154 60 H CB 1.078 30.840 29.762 0.001 0.000 1.765 60 H HN -0.100 nan 8.280 nan 0.000 0.549 61 L N 3.026 124.323 121.223 0.123 0.000 2.331 61 L HA 0.250 4.592 4.340 0.002 0.000 0.278 61 L C 0.070 176.936 176.870 -0.007 0.000 1.106 61 L CA -0.063 54.833 54.840 0.094 0.000 0.824 61 L CB 0.233 42.323 42.059 0.052 0.000 1.142 61 L HN 0.517 nan 8.230 nan 0.000 0.443 62 H N 3.545 122.663 119.070 0.080 0.000 2.569 62 H HA 0.440 4.997 4.556 0.002 0.000 0.357 62 H C -1.030 174.320 175.328 0.037 0.000 1.153 62 H CA -0.816 55.272 56.048 0.067 0.000 1.193 62 H CB 3.121 32.925 29.762 0.070 0.000 1.602 62 H HN 0.275 nan 8.280 nan 0.000 0.523 63 L N 3.466 124.775 121.223 0.143 0.000 2.342 63 L HA 0.295 4.637 4.340 0.002 0.000 0.276 63 L C -0.918 175.989 176.870 0.062 0.000 0.997 63 L CA -0.337 54.542 54.840 0.066 0.000 0.838 63 L CB 0.971 43.091 42.059 0.102 0.000 1.224 63 L HN 0.545 nan 8.230 nan 0.000 0.416 64 D N 6.254 126.655 120.400 0.001 0.000 2.481 64 D HA 0.457 5.098 4.640 0.002 0.000 0.244 64 D C -2.740 173.561 176.300 0.001 0.000 1.057 64 D CA -1.188 52.833 54.000 0.035 0.000 0.848 64 D CB 2.236 43.084 40.800 0.079 0.000 1.388 64 D HN 0.276 nan 8.370 nan 0.000 0.475 65 P HA 0.169 nan 4.420 nan 0.000 0.281 65 P C -0.609 176.780 177.300 0.149 0.000 1.286 65 P CA -0.290 62.861 63.100 0.084 0.000 0.772 65 P CB 0.933 32.692 31.700 0.100 0.000 0.862 66 V N 5.314 125.342 119.914 0.190 0.000 2.656 66 V HA 0.273 4.395 4.120 0.002 0.000 0.307 66 V C 0.062 176.464 176.094 0.513 0.000 1.051 66 V CA -0.969 61.540 62.300 0.349 0.000 0.893 66 V CB 1.733 33.732 31.823 0.293 0.000 0.999 66 V HN 0.400 nan 8.190 nan 0.000 0.426 67 F N 4.748 124.888 119.950 0.316 0.000 2.590 67 F HA 0.136 4.664 4.527 0.002 0.000 0.389 67 F C -0.142 175.778 175.800 0.201 0.000 1.049 67 F CA -0.352 57.793 58.000 0.241 0.000 1.199 67 F CB 0.226 39.329 39.000 0.170 0.000 1.058 67 F HN 0.700 nan 8.300 nan 0.000 0.556 68 W N 8.631 129.521 121.300 -0.683 0.000 2.497 68 W HA 0.540 5.201 4.660 0.003 0.000 0.354 68 W C -0.252 175.577 176.519 -1.152 0.000 1.111 68 W CA -0.435 56.256 57.345 -1.089 0.000 1.510 68 W CB 0.172 29.214 29.460 -0.697 0.000 1.466 68 W HN 0.891 nan 8.180 nan 0.000 0.409 69 G N 4.447 112.886 108.800 -0.602 0.000 2.352 69 G HA2 0.279 4.240 3.960 0.002 0.000 0.305 69 G HA3 0.279 4.240 3.960 0.002 0.000 0.305 69 G C -2.762 172.276 174.900 0.229 0.000 1.537 69 G CA -1.148 43.728 45.100 -0.374 0.000 0.959 69 G HN 0.500 nan 8.290 nan 0.000 0.668 70 Y N 0.484 120.884 120.300 0.166 0.000 2.362 70 Y HA 0.676 5.228 4.550 0.002 0.000 0.326 70 Y C -0.323 175.710 175.900 0.221 0.000 1.083 70 Y CA -0.065 58.188 58.100 0.255 0.000 1.073 70 Y CB 1.831 40.452 38.460 0.268 0.000 1.211 70 Y HN 1.320 nan 8.280 nan 0.000 0.433 71 A N 8.009 130.738 122.820 -0.152 0.000 2.318 71 A HA 0.779 5.101 4.320 0.002 0.000 0.317 71 A C -2.725 174.720 177.584 -0.232 0.000 1.159 71 A CA -1.663 50.320 52.037 -0.089 0.000 0.799 71 A CB 0.594 19.578 19.000 -0.028 0.000 1.194 71 A HN 0.502 nan 8.150 nan 0.000 0.479 72 P HA 0.165 nan 4.420 nan 0.000 0.272 72 P C 1.218 178.482 177.300 -0.060 0.000 1.230 72 P CA 0.241 63.306 63.100 -0.057 0.000 0.788 72 P CB 0.705 32.413 31.700 0.013 0.000 0.949 73 G N -0.523 108.247 108.800 -0.049 0.000 2.469 73 G HA2 -0.190 3.771 3.960 0.002 0.000 0.220 73 G HA3 -0.190 3.771 3.960 0.002 0.000 0.220 73 G C 0.974 175.856 174.900 -0.030 0.000 1.136 73 G CA 0.903 45.977 45.100 -0.042 0.000 0.759 73 G HN 0.692 nan 8.290 nan 0.000 0.562 77 K N 0.298 120.698 120.400 0.000 0.000 2.579 77 K HA 0.750 5.071 4.320 0.002 0.000 0.284 77 K C -2.987 173.615 176.600 0.002 0.000 0.990 77 K CA -1.208 55.079 56.287 -0.001 0.000 0.880 77 K CB -0.241 32.261 32.500 0.004 0.000 1.488 77 K HN -0.109 nan 8.250 nan 0.000 0.425 78 P HA 0.276 nan 4.420 nan 0.000 0.266 78 P C -2.329 174.973 177.300 0.003 0.000 1.195 78 P CA -0.624 62.468 63.100 -0.013 0.000 0.768 78 P CB -0.236 31.436 31.700 -0.046 0.000 0.838 79 P HA 0.046 nan 4.420 nan 0.000 0.269 79 P C -0.322 176.994 177.300 0.027 0.000 1.217 79 P CA 0.050 63.189 63.100 0.065 0.000 0.783 79 P CB 0.330 32.117 31.700 0.145 0.000 0.898 80 L N 2.309 123.600 121.223 0.113 0.000 2.439 80 L HA 0.171 4.512 4.340 0.002 0.000 0.269 80 L C 1.647 178.540 176.870 0.038 0.000 1.179 80 L CA 0.170 55.084 54.840 0.124 0.000 0.828 80 L CB -0.011 42.224 42.059 0.293 0.000 1.106 80 L HN 0.452 nan 8.230 nan 0.000 0.467 81 I N -1.888 118.670 120.570 -0.019 0.000 4.624 81 I HA 0.296 4.467 4.170 0.002 0.000 0.327 81 I C 0.158 176.381 176.117 0.176 0.000 1.295 81 I CA -0.309 60.948 61.300 -0.072 0.000 1.267 81 I CB 0.510 38.252 38.000 -0.430 0.000 1.249 81 I HN 0.542 nan 8.210 nan 0.000 0.440 82 N N 1.352 120.110 118.700 0.097 0.000 2.328 82 N HA 0.779 5.521 4.740 0.002 0.000 0.299 82 N C -1.138 174.355 175.510 -0.028 0.000 1.179 82 N CA -0.587 52.506 53.050 0.072 0.000 0.793 82 N CB 2.248 40.780 38.487 0.076 0.000 1.366 82 N HN 0.273 nan 8.380 nan 0.000 0.493 83 A N 1.189 123.950 122.820 -0.098 0.000 2.353 83 A HA 0.473 4.795 4.320 0.002 0.000 0.299 83 A C -0.572 176.999 177.584 -0.021 0.000 1.089 83 A CA -0.704 51.219 52.037 -0.190 0.000 0.736 83 A CB 0.716 19.384 19.000 -0.553 0.000 1.195 83 A HN 0.598 nan 8.150 nan 0.000 0.447 84 R N 2.169 122.693 120.500 0.040 0.000 2.401 84 R HA 0.122 4.463 4.340 0.002 0.000 0.299 84 R C 1.102 177.414 176.300 0.020 0.000 1.064 84 R CA -0.264 55.858 56.100 0.036 0.000 1.000 84 R CB 1.275 31.603 30.300 0.046 0.000 0.973 84 R HN 0.589 nan 8.270 nan 0.000 0.438 85 V N 3.581 123.509 119.914 0.023 0.000 2.568 85 V HA -0.264 3.858 4.120 0.002 0.000 0.253 85 V C 1.316 177.357 176.094 -0.088 0.000 1.072 85 V CA 2.069 64.372 62.300 0.006 0.000 1.084 85 V CB -0.178 31.685 31.823 0.065 0.000 0.676 85 V HN 0.739 nan 8.190 nan 0.000 0.469 86 E N 0.227 120.399 120.200 -0.047 0.000 2.204 86 E HA -0.135 4.216 4.350 0.002 0.000 0.195 86 E C 2.006 178.557 176.600 -0.081 0.000 0.990 86 E CA 1.811 58.178 56.400 -0.055 0.000 0.821 86 E CB -0.174 29.512 29.700 -0.023 0.000 0.750 86 E HN 0.865 nan 8.360 nan 0.000 0.477 87 T N -3.888 110.624 114.554 -0.071 0.000 2.958 87 T HA 0.419 4.770 4.350 0.002 0.000 0.256 87 T C 1.888 176.544 174.700 -0.074 0.000 0.983 87 T CA 0.139 62.206 62.100 -0.056 0.000 0.924 87 T CB 0.187 69.062 68.868 0.011 0.000 1.136 87 T HN 0.101 nan 8.240 nan 0.000 0.506 88 A N 2.096 124.852 122.820 -0.108 0.000 1.908 88 A HA 0.295 4.617 4.320 0.002 0.000 0.218 88 A C 2.669 180.113 177.584 -0.233 0.000 1.181 88 A CA 1.915 53.936 52.037 -0.027 0.000 0.627 88 A CB -1.348 17.659 19.000 0.011 0.000 0.818 88 A HN 0.788 nan 8.150 nan 0.000 0.445 89 A N -0.822 121.532 122.820 -0.777 0.000 2.067 89 A HA 0.015 4.337 4.320 0.002 0.000 0.219 89 A C 2.108 179.496 177.584 -0.328 0.000 1.158 89 A CA 2.169 53.653 52.037 -0.921 0.000 0.661 89 A CB -0.783 17.424 19.000 -1.322 0.000 0.801 89 A HN 0.827 nan 8.150 nan 0.000 0.452 90 T N -3.904 110.522 114.554 -0.213 0.000 3.044 90 T HA 0.265 4.617 4.350 0.002 0.000 0.260 90 T C 0.752 175.421 174.700 -0.051 0.000 1.019 90 T CA 0.525 62.562 62.100 -0.104 0.000 0.921 90 T CB -0.326 68.484 68.868 -0.096 0.000 1.053 90 T HN 0.249 nan 8.240 nan 0.000 0.533 91 S N 2.187 117.871 115.700 -0.026 0.000 2.549 91 S HA 0.243 4.715 4.470 0.002 0.000 0.286 91 S C 0.768 175.345 174.600 -0.037 0.000 1.314 91 S CA -0.737 57.452 58.200 -0.019 0.000 1.062 91 S CB 0.175 63.404 63.200 0.048 0.000 0.865 91 S HN 0.309 nan 8.310 nan 0.000 0.498 95 K N 1.395 121.925 120.400 0.216 0.000 2.074 95 K HA -0.087 4.234 4.320 0.002 0.000 0.209 95 K C -1.236 175.490 176.600 0.210 0.000 1.048 95 K CA 1.966 58.361 56.287 0.180 0.000 0.926 95 K CB -1.597 30.948 32.500 0.075 0.000 0.713 95 K HN 0.168 nan 8.250 nan 0.000 0.444 96 P HA -0.106 nan 4.420 nan 0.000 0.217 96 P C 1.394 178.833 177.300 0.232 0.000 1.150 96 P CA 1.106 64.345 63.100 0.231 0.000 0.832 96 P CB -0.028 31.789 31.700 0.196 0.000 0.787 97 L N -2.169 119.177 121.223 0.205 0.000 2.156 97 L HA -0.085 4.257 4.340 0.002 0.000 0.208 97 L C 2.532 179.474 176.870 0.120 0.000 1.095 97 L CA 1.130 56.059 54.840 0.149 0.000 0.770 97 L CB -1.039 41.089 42.059 0.115 0.000 0.914 97 L HN 0.154 nan 8.230 nan 0.000 0.439 98 W N 1.739 123.038 121.300 -0.001 0.000 2.374 98 W HA -0.195 4.466 4.660 0.002 0.000 0.288 98 W C 2.160 178.561 176.519 -0.198 0.000 1.218 98 W CA 1.644 58.950 57.345 -0.066 0.000 1.245 98 W CB 0.006 29.469 29.460 0.005 0.000 1.126 98 W HN 0.333 nan 8.180 nan 0.000 0.545 99 Q N -2.001 117.775 119.800 -0.041 0.000 2.123 99 Q HA -0.133 4.209 4.340 0.002 0.000 0.196 99 Q C 1.633 177.296 176.000 -0.560 0.000 0.958 99 Q CA 1.120 56.710 55.803 -0.355 0.000 0.841 99 Q CB -0.154 28.299 28.738 -0.474 0.000 0.915 99 Q HN 0.331 nan 8.270 nan 0.000 0.455 100 H N -2.492 116.526 119.070 -0.087 0.000 3.241 100 H HA 0.263 4.820 4.556 0.002 0.000 0.260 100 H C 0.789 176.039 175.328 -0.129 0.000 1.084 100 H CA 0.671 56.658 56.048 -0.102 0.000 1.203 100 H CB 1.161 30.884 29.762 -0.064 0.000 1.524 100 H HN 0.200 nan 8.280 nan 0.000 0.521 101 G N 1.170 109.950 108.800 -0.033 0.000 4.144 101 G HA2 0.154 4.115 3.960 0.002 0.000 0.297 101 G HA3 0.154 4.115 3.960 0.002 0.000 0.297 101 G C 0.197 175.145 174.900 0.080 0.000 1.090 101 G CA -0.427 44.669 45.100 -0.008 0.000 0.870 101 G HN 0.004 nan 8.290 nan 0.000 0.532 102 R N 0.245 120.649 120.500 -0.159 0.000 2.539 102 R HA 0.644 4.985 4.340 0.002 0.000 0.275 102 R C -0.031 176.245 176.300 -0.040 0.000 1.077 102 R CA 0.372 56.280 56.100 -0.320 0.000 1.097 102 R CB 1.213 30.818 30.300 -1.159 0.000 1.018 102 R HN 0.289 nan 8.270 nan 0.000 0.483 103 A N 2.617 125.507 122.820 0.116 0.000 2.581 103 A HA 0.627 4.949 4.320 0.002 0.000 0.290 103 A C -1.533 176.100 177.584 0.082 0.000 1.119 103 A CA -0.731 51.311 52.037 0.008 0.000 0.670 103 A CB 1.497 20.297 19.000 -0.335 0.000 1.280 103 A HN 0.439 nan 8.150 nan 0.000 0.425 104 I N 0.140 120.633 120.570 -0.128 0.000 2.545 104 I HA 0.395 4.566 4.170 0.002 0.000 0.292 104 I C -0.810 175.058 176.117 -0.415 0.000 1.040 104 I CA -0.376 60.818 61.300 -0.177 0.000 1.068 104 I CB 1.278 39.254 38.000 -0.040 0.000 1.251 104 I HN 0.704 nan 8.210 nan 0.000 0.424 105 C N 8.527 127.535 119.300 -0.486 0.000 2.264 105 C HA 0.590 5.052 4.460 0.002 0.000 0.322 105 C C 0.135 174.804 174.990 -0.534 0.000 1.210 105 C CA -0.675 57.922 59.018 -0.701 0.000 1.539 105 C CB -1.174 26.087 27.740 -0.797 0.000 2.167 105 C HN 0.487 nan 8.230 nan 0.000 0.463 106 F N 4.537 124.285 119.950 -0.337 0.000 2.382 106 F HA 0.821 5.350 4.527 0.002 0.000 0.331 106 F C 0.152 175.627 175.800 -0.542 0.000 1.121 106 F CA -1.051 56.734 58.000 -0.358 0.000 1.183 106 F CB 0.149 39.031 39.000 -0.197 0.000 1.207 106 F HN 0.771 nan 8.300 nan 0.000 0.555 107 A N 1.425 124.160 122.820 -0.142 0.000 2.586 107 A HA 0.446 4.768 4.320 0.002 0.000 0.290 107 A C -0.100 177.578 177.584 0.157 0.000 1.086 107 A CA -0.656 51.364 52.037 -0.028 0.000 0.665 107 A CB 0.666 19.593 19.000 -0.121 0.000 1.279 107 A HN 0.657 nan 8.150 nan 0.000 0.423 108 D N -0.109 120.464 120.400 0.288 0.000 2.249 108 D HA 0.357 4.998 4.640 0.002 0.000 0.205 108 D C 0.943 177.356 176.300 0.189 0.000 0.962 108 D CA 2.063 56.239 54.000 0.293 0.000 0.860 108 D CB 0.516 41.539 40.800 0.371 0.000 0.955 108 D HN 1.152 nan 8.370 nan 0.000 0.505 109 G N -0.217 108.659 108.800 0.127 0.000 2.315 109 G HA2 0.342 4.304 3.960 0.002 0.000 0.294 109 G HA3 0.342 4.304 3.960 0.002 0.000 0.294 109 G C -2.120 172.742 174.900 -0.063 0.000 1.300 109 G CA -0.535 44.399 45.100 -0.277 0.000 0.843 109 G HN 0.135 nan 8.290 nan 0.000 0.527 110 W N -0.833 120.175 121.300 -0.487 0.000 2.902 110 W HA 0.871 5.532 4.660 0.002 0.000 0.346 110 W C -1.791 174.549 176.519 -0.299 0.000 1.139 110 W CA -2.033 55.198 57.345 -0.190 0.000 1.139 110 W CB 1.053 30.462 29.460 -0.086 0.000 1.439 110 W HN 0.373 nan 8.180 nan 0.000 0.558 111 F N 2.157 122.310 119.950 0.338 0.000 2.443 111 F HA 0.515 5.045 4.527 0.004 0.000 0.335 111 F C 0.107 175.983 175.800 0.127 0.000 1.104 111 F CA -0.764 57.273 58.000 0.061 0.000 1.013 111 F CB 1.942 40.914 39.000 -0.046 0.000 1.136 111 F HN 0.386 nan 8.300 nan 0.000 0.470 112 E N 2.003 122.257 120.200 0.088 0.000 2.367 112 E HA 0.349 4.701 4.350 0.002 0.000 0.273 112 E C -1.938 174.731 176.600 0.116 0.000 0.903 112 E CA -0.662 55.875 56.400 0.229 0.000 0.764 112 E CB 1.445 31.250 29.700 0.175 0.000 1.252 112 E HN 0.494 nan 8.360 nan 0.000 0.446 113 W N 4.298 125.707 121.300 0.181 0.000 2.391 113 W HA 0.370 5.030 4.660 -0.000 0.000 0.311 113 W C 0.656 177.306 176.519 0.219 0.000 1.087 113 W CA -0.733 56.739 57.345 0.212 0.000 1.209 113 W CB 1.533 31.084 29.460 0.151 0.000 1.273 113 W HN 0.415 nan 8.180 nan 0.000 0.482 122 P HA 0.266 nan 4.420 nan 0.000 0.275 122 P C -1.010 176.106 177.300 -0.307 0.000 1.228 122 P CA 0.327 63.111 63.100 -0.526 0.000 0.786 122 P CB 0.341 31.537 31.700 -0.840 0.000 0.927 123 F N 1.180 120.998 119.950 -0.219 0.000 2.577 123 F HA 0.486 5.015 4.527 0.003 0.000 0.318 123 F C -0.047 175.697 175.800 -0.094 0.000 1.065 123 F CA -0.858 57.086 58.000 -0.095 0.000 0.929 123 F CB 1.691 40.605 39.000 -0.142 0.000 1.237 123 F HN 0.157 nan 8.300 nan 0.000 0.468 124 F N 3.831 123.697 119.950 -0.139 0.000 2.444 124 F HA 0.736 5.264 4.527 0.002 0.000 0.342 124 F C -1.097 174.478 175.800 -0.376 0.000 1.121 124 F CA -1.226 56.528 58.000 -0.410 0.000 0.997 124 F CB 0.771 39.531 39.000 -0.400 0.000 1.130 124 F HN 0.215 nan 8.300 nan 0.000 0.454 125 I N 7.633 127.466 120.570 -1.228 0.000 2.433 125 I HA 0.446 4.617 4.170 0.002 0.000 0.292 125 I C -1.260 174.083 176.117 -1.291 0.000 1.001 125 I CA -0.744 59.784 61.300 -1.287 0.000 1.119 125 I CB 1.578 38.420 38.000 -1.929 0.000 1.289 125 I HN 0.605 nan 8.210 nan 0.000 0.438 126 Y N 2.354 122.206 120.300 -0.747 0.000 2.670 126 Y HA 0.641 5.192 4.550 0.002 0.000 0.334 126 Y C -0.785 175.160 175.900 0.076 0.000 1.185 126 Y CA -1.638 56.216 58.100 -0.410 0.000 1.053 126 Y CB 0.794 39.007 38.460 -0.412 0.000 1.298 126 Y HN 0.281 nan 8.280 nan 0.000 0.459 127 R N 0.697 121.396 120.500 0.332 0.000 2.491 127 R HA 0.444 4.786 4.340 0.002 0.000 0.283 127 R C 0.923 177.345 176.300 0.203 0.000 1.072 127 R CA 0.448 56.715 56.100 0.278 0.000 1.048 127 R CB 1.119 31.526 30.300 0.180 0.000 0.983 127 R HN 0.976 nan 8.270 nan 0.000 0.450 128 A N 2.868 125.730 122.820 0.070 0.000 2.024 128 A HA -0.200 4.122 4.320 0.002 0.000 0.220 128 A C 1.305 178.939 177.584 0.083 0.000 1.164 128 A CA 1.855 53.928 52.037 0.059 0.000 0.643 128 A CB -0.297 18.685 19.000 -0.030 0.000 0.806 128 A HN 0.868 nan 8.150 nan 0.000 0.451 129 D N -2.175 118.261 120.400 0.060 0.000 2.349 129 D HA 0.257 4.899 4.640 0.002 0.000 0.224 129 D C 1.201 177.539 176.300 0.062 0.000 1.029 129 D CA 0.882 54.910 54.000 0.047 0.000 0.879 129 D CB -0.691 40.122 40.800 0.022 0.000 0.906 129 D HN 0.736 nan 8.370 nan 0.000 0.528 130 G N -0.344 108.519 108.800 0.104 0.000 2.184 130 G HA2 -0.311 3.651 3.960 0.002 0.000 0.264 130 G HA3 -0.311 3.651 3.960 0.002 0.000 0.264 130 G C 0.270 175.202 174.900 0.053 0.000 0.975 130 G CA 0.209 45.362 45.100 0.088 0.000 0.642 130 G HN 0.408 nan 8.290 nan 0.000 0.536 131 Q N 0.611 120.439 119.800 0.048 0.000 2.368 131 Q HA 0.383 4.725 4.340 0.002 0.000 0.237 131 Q C -2.122 173.865 176.000 -0.022 0.000 0.987 131 Q CA -1.353 54.460 55.803 0.017 0.000 0.896 131 Q CB 0.396 29.159 28.738 0.043 0.000 1.241 131 Q HN 0.258 nan 8.270 nan 0.000 0.485 132 P HA 0.109 nan 4.420 nan 0.000 0.272 132 P C -0.415 176.615 177.300 -0.450 0.000 1.230 132 P CA -0.081 62.884 63.100 -0.224 0.000 0.788 132 P CB 0.291 31.829 31.700 -0.269 0.000 0.949 133 I N -1.574 118.806 120.570 -0.317 0.000 2.440 133 I HA 0.520 4.691 4.170 0.002 0.000 0.294 133 I C -0.489 175.326 176.117 -0.503 0.000 0.995 133 I CA -0.454 60.676 61.300 -0.283 0.000 1.306 133 I CB 0.419 38.413 38.000 -0.009 0.000 1.407 133 I HN 0.048 nan 8.210 nan 0.000 0.501 137 A N 1.533 124.341 122.820 -0.020 0.000 2.469 137 A HA 0.958 5.279 4.320 0.002 0.000 0.299 137 A C -0.457 177.276 177.584 0.248 0.000 1.098 137 A CA -0.178 51.909 52.037 0.084 0.000 0.737 137 A CB 0.969 19.918 19.000 -0.085 0.000 1.312 137 A HN 2.151 nan 8.150 nan 0.000 0.414 138 I N -1.505 119.194 120.570 0.215 0.000 2.730 138 I HA 0.990 5.161 4.170 0.002 0.000 0.298 138 I C -0.016 176.262 176.117 0.268 0.000 1.089 138 I CA -0.757 60.662 61.300 0.198 0.000 1.041 138 I CB 2.333 40.414 38.000 0.135 0.000 1.235 138 I HN 1.019 nan 8.210 nan 0.000 0.423 139 G N 1.695 110.705 108.800 0.351 0.000 2.548 139 G HA2 0.382 4.343 3.960 0.002 0.000 0.301 139 G HA3 0.382 4.343 3.960 0.002 0.000 0.301 139 G C -1.744 173.288 174.900 0.220 0.000 1.349 139 G CA -0.579 44.799 45.100 0.462 0.000 0.792 139 G HN 0.698 nan 8.290 nan 0.000 0.481 140 S N 0.552 116.390 115.700 0.230 0.000 2.409 140 S HA 0.518 4.989 4.470 0.002 0.000 0.308 140 S C 0.813 175.145 174.600 -0.447 0.000 1.080 140 S CA 0.125 58.335 58.200 0.016 0.000 1.081 140 S CB -0.756 62.598 63.200 0.258 0.000 1.009 140 S HN 1.097 nan 8.310 nan 0.000 0.502 141 T N 4.115 118.297 114.554 -0.620 0.000 2.918 141 T HA 0.411 4.762 4.350 0.002 0.000 0.302 141 T C -2.472 172.063 174.700 -0.274 0.000 1.045 141 T CA -1.378 60.334 62.100 -0.646 0.000 1.114 141 T CB 0.303 68.893 68.868 -0.463 0.000 0.965 141 T HN 0.504 nan 8.240 nan 0.000 0.540 142 P HA 0.239 nan 4.420 nan 0.000 0.281 142 P C -0.055 177.172 177.300 -0.123 0.000 1.252 142 P CA -0.581 62.410 63.100 -0.181 0.000 0.778 142 P CB 0.471 32.124 31.700 -0.078 0.000 0.895 143 F N 1.639 121.609 119.950 0.033 0.000 2.325 143 F HA -0.106 4.423 4.527 0.002 0.000 0.299 143 F C 2.281 178.114 175.800 0.054 0.000 1.090 143 F CA 1.071 59.107 58.000 0.060 0.000 1.392 143 F CB -0.567 38.456 39.000 0.040 0.000 1.053 143 F HN 0.380 nan 8.300 nan 0.000 0.521 144 E N 1.784 122.098 120.200 0.190 0.000 2.478 144 E HA -0.199 4.152 4.350 0.002 0.000 0.198 144 E C 1.711 178.367 176.600 0.093 0.000 1.046 144 E CA 0.595 57.067 56.400 0.119 0.000 0.870 144 E CB -0.641 29.091 29.700 0.054 0.000 0.818 144 E HN 0.572 nan 8.360 nan 0.000 0.527 145 R N 0.845 121.399 120.500 0.090 0.000 2.276 145 R HA 0.076 4.417 4.340 0.002 0.000 0.203 145 R C 1.223 177.569 176.300 0.078 0.000 1.017 145 R CA 0.728 56.866 56.100 0.064 0.000 1.010 145 R CB -0.526 29.798 30.300 0.041 0.000 0.900 145 R HN 0.091 nan 8.270 nan 0.000 0.469 146 G N 1.764 110.636 108.800 0.119 0.000 2.272 146 G HA2 -0.265 3.697 3.960 0.002 0.000 0.280 146 G HA3 -0.265 3.697 3.960 0.002 0.000 0.280 146 G C -0.616 174.342 174.900 0.096 0.000 1.067 146 G CA 0.324 45.497 45.100 0.122 0.000 0.902 146 G HN 0.580 nan 8.290 nan 0.000 0.500 147 D N -0.413 120.056 120.400 0.114 0.000 2.488 147 D HA 0.103 4.744 4.640 0.002 0.000 0.238 147 D C 1.366 177.650 176.300 -0.027 0.000 1.138 147 D CA 0.262 54.295 54.000 0.054 0.000 0.873 147 D CB 0.514 41.368 40.800 0.090 0.000 1.183 147 D HN 0.568 nan 8.370 nan 0.000 0.458 148 E N 1.501 121.603 120.200 -0.164 0.000 2.442 148 E HA 0.043 4.394 4.350 0.002 0.000 0.195 148 E C 0.764 176.862 176.600 -0.836 0.000 1.030 148 E CA 0.148 56.302 56.400 -0.411 0.000 0.869 148 E CB 0.531 30.065 29.700 -0.277 0.000 0.857 148 E HN 0.472 nan 8.360 nan 0.000 0.505 149 A N 0.586 123.126 122.820 -0.465 0.000 1.937 149 A HA 0.128 4.449 4.320 0.002 0.000 0.198 149 A C 0.410 177.968 177.584 -0.043 0.000 1.635 149 A CA -0.263 51.568 52.037 -0.343 0.000 1.111 149 A CB 0.523 19.389 19.000 -0.224 0.000 1.165 149 A HN -0.012 nan 8.150 nan 0.000 0.460 150 E N 0.893 121.093 120.200 0.000 0.000 2.136 150 E HA 0.453 4.804 4.350 0.002 0.000 0.246 150 E C 0.543 177.396 176.600 0.423 0.000 1.017 150 E CA -0.181 56.274 56.400 0.092 0.000 0.883 150 E CB 0.893 30.613 29.700 0.035 0.000 1.199 150 E HN 0.490 nan 8.360 nan 0.000 0.447 151 G N 1.957 111.136 108.800 0.631 0.000 3.227 151 G HA2 0.466 4.427 3.960 0.002 0.000 0.171 151 G HA3 0.466 4.427 3.960 0.002 0.000 0.171 151 G C -0.426 174.887 174.900 0.688 0.000 1.463 151 G CA -0.406 45.095 45.100 0.669 0.000 1.016 151 G HN 0.383 nan 8.290 nan 0.000 0.594 152 F N -1.299 118.897 119.950 0.411 0.000 2.598 152 F HA 0.859 5.387 4.527 0.003 0.000 0.327 152 F C -1.289 174.668 175.800 0.261 0.000 1.057 152 F CA -1.496 56.672 58.000 0.281 0.000 0.957 152 F CB 1.469 40.520 39.000 0.085 0.000 1.278 152 F HN 0.235 nan 8.300 nan 0.000 0.484 153 L N 2.893 124.241 121.223 0.209 0.000 2.354 153 L HA 0.484 4.825 4.340 0.002 0.000 0.269 153 L C -0.614 176.373 176.870 0.195 0.000 1.005 153 L CA -0.824 54.087 54.840 0.119 0.000 0.819 153 L CB 1.820 43.851 42.059 -0.046 0.000 1.311 153 L HN 0.509 nan 8.230 nan 0.000 0.423 154 I N 2.465 123.129 120.570 0.157 0.000 2.371 154 I HA 0.188 4.359 4.170 0.002 0.000 0.290 154 I C 0.086 176.200 176.117 -0.004 0.000 1.028 154 I CA -0.369 60.948 61.300 0.029 0.000 1.345 154 I CB 1.511 39.480 38.000 -0.051 0.000 1.407 154 I HN 0.217 nan 8.210 nan 0.000 0.501 155 V N 6.625 126.513 119.914 -0.043 0.000 2.555 155 V HA 0.201 4.322 4.120 0.002 0.000 0.286 155 V C 0.796 176.841 176.094 -0.082 0.000 1.044 155 V CA -0.238 62.051 62.300 -0.017 0.000 1.026 155 V CB 1.070 32.922 31.823 0.048 0.000 0.981 155 V HN 0.941 nan 8.190 nan 0.000 0.480 156 T N 2.240 116.765 114.554 -0.048 0.000 2.950 156 T HA 0.910 5.261 4.350 0.002 0.000 0.288 156 T C -0.352 174.317 174.700 -0.051 0.000 1.035 156 T CA -0.354 61.696 62.100 -0.083 0.000 1.028 156 T CB 2.181 71.017 68.868 -0.053 0.000 1.109 156 T HN 1.046 nan 8.240 nan 0.000 0.514 157 A N 0.576 123.354 122.820 -0.069 0.000 2.532 157 A HA 0.925 5.247 4.320 0.002 0.000 0.290 157 A C 0.031 177.605 177.584 -0.018 0.000 1.143 157 A CA -0.831 51.186 52.037 -0.034 0.000 0.728 157 A CB 0.907 19.885 19.000 -0.037 0.000 1.317 157 A HN 1.529 nan 8.150 nan 0.000 0.414 158 A N 0.324 123.143 122.820 -0.002 0.000 2.462 158 A HA 0.561 4.882 4.320 0.002 0.000 0.243 158 A C 0.850 178.441 177.584 0.012 0.000 1.076 158 A CA 0.356 52.397 52.037 0.007 0.000 0.773 158 A CB -0.419 18.584 19.000 0.004 0.000 1.010 158 A HN 2.363 nan 8.150 nan 0.000 0.493 159 A N 2.778 125.610 122.820 0.019 0.000 2.531 159 A HA 0.453 4.775 4.320 0.002 0.000 0.236 159 A C 0.151 177.746 177.584 0.019 0.000 1.062 159 A CA 0.431 52.480 52.037 0.020 0.000 0.760 159 A CB -0.130 18.876 19.000 0.010 0.000 0.995 159 A HN 0.944 nan 8.150 nan 0.000 0.501 160 D N 1.476 121.898 120.400 0.037 0.000 2.527 160 D HA 0.480 5.122 4.640 0.002 0.000 0.233 160 D C 0.189 176.526 176.300 0.063 0.000 1.063 160 D CA -0.432 53.597 54.000 0.048 0.000 0.880 160 D CB 0.612 41.448 40.800 0.061 0.000 1.457 160 D HN 0.709 nan 8.370 nan 0.000 0.475 161 Q N 0.260 120.096 119.800 0.061 0.000 1.795 161 Q HA -0.274 4.068 4.340 0.002 0.000 0.404 161 Q C 1.521 177.579 176.000 0.097 0.000 0.847 161 Q CA 1.744 57.598 55.803 0.084 0.000 0.799 161 Q CB -1.712 27.093 28.738 0.112 0.000 3.822 161 Q HN 0.753 nan 8.270 nan 0.000 0.742 162 G N 0.211 109.127 108.800 0.193 0.000 2.498 162 G HA2 -0.068 3.893 3.960 0.002 0.000 0.219 162 G HA3 -0.068 3.893 3.960 0.002 0.000 0.219 162 G C 1.202 176.110 174.900 0.014 0.000 1.119 162 G CA 1.055 46.310 45.100 0.258 0.000 0.766 162 G HN 0.291 nan 8.290 nan 0.000 0.552 163 L N 1.043 122.166 121.223 -0.166 0.000 2.275 163 L HA -0.078 4.264 4.340 0.002 0.000 0.215 163 L C 3.013 179.749 176.870 -0.225 0.000 1.119 163 L CA 0.755 55.343 54.840 -0.420 0.000 0.790 163 L CB -0.355 41.541 42.059 -0.272 0.000 0.919 163 L HN 0.278 nan 8.230 nan 0.000 0.443 164 V N -3.379 116.477 119.914 -0.098 0.000 2.568 164 V HA -0.235 3.887 4.120 0.002 0.000 0.253 164 V C 1.703 177.751 176.094 -0.078 0.000 1.072 164 V CA 1.866 64.129 62.300 -0.063 0.000 1.084 164 V CB -0.609 31.200 31.823 -0.025 0.000 0.676 164 V HN 0.364 nan 8.190 nan 0.000 0.469 165 D N 0.360 120.702 120.400 -0.096 0.000 2.312 165 D HA 0.076 4.718 4.640 0.002 0.000 0.211 165 D C 1.971 178.175 176.300 -0.161 0.000 0.964 165 D CA 1.429 55.375 54.000 -0.089 0.000 0.877 165 D CB 0.168 40.945 40.800 -0.038 0.000 0.924 165 D HN 0.564 nan 8.370 nan 0.000 0.515 166 I N -1.352 119.061 120.570 -0.261 0.000 2.729 166 I HA 0.009 4.180 4.170 0.002 0.000 0.256 166 I C 1.039 177.147 176.117 -0.015 0.000 1.115 166 I CA 0.451 61.576 61.300 -0.292 0.000 1.446 166 I CB 0.382 38.039 38.000 -0.572 0.000 1.176 166 I HN 0.019 nan 8.210 nan 0.000 0.446 167 H N 0.038 119.038 119.070 -0.116 0.000 3.024 167 H HA 0.096 4.653 4.556 0.002 0.000 0.324 167 H C -0.816 174.496 175.328 -0.026 0.000 1.347 167 H CA -0.440 55.593 56.048 -0.023 0.000 1.182 167 H CB 1.913 31.697 29.762 0.037 0.000 1.889 167 H HN -0.072 nan 8.280 nan 0.000 0.528 168 D N 0.870 121.047 120.400 -0.372 0.000 2.317 168 D HA 0.008 4.650 4.640 0.002 0.000 0.211 168 D C 0.439 176.753 176.300 0.023 0.000 0.966 168 D CA 0.823 54.727 54.000 -0.160 0.000 0.876 168 D CB 0.674 41.342 40.800 -0.220 0.000 0.927 168 D HN 0.203 nan 8.370 nan 0.000 0.519 169 R N 0.357 121.034 120.500 0.294 0.000 2.892 169 R HA 0.661 5.003 4.340 0.002 0.000 0.265 169 R C 0.300 176.690 176.300 0.150 0.000 1.025 169 R CA -0.629 55.604 56.100 0.222 0.000 0.982 169 R CB 2.130 32.568 30.300 0.230 0.000 1.185 169 R HN 0.062 nan 8.270 nan 0.000 0.484 170 R N -0.794 119.679 120.500 -0.044 0.000 2.734 170 R HA 0.574 4.916 4.340 0.002 0.000 0.271 170 R C -2.960 173.060 176.300 -0.467 0.000 1.021 170 R CA -2.021 53.911 56.100 -0.280 0.000 0.893 170 R CB 0.963 31.158 30.300 -0.175 0.000 1.244 170 R HN 0.220 nan 8.270 nan 0.000 0.464 171 P HA 0.013 nan 4.420 nan 0.000 0.271 171 P C -0.830 176.188 177.300 -0.471 0.000 1.218 171 P CA -0.564 62.130 63.100 -0.676 0.000 0.780 171 P CB 0.444 31.586 31.700 -0.931 0.000 0.901 172 L N 4.776 125.813 121.223 -0.309 0.000 2.456 172 L HA 0.185 4.527 4.340 0.002 0.000 0.277 172 L C -0.896 175.818 176.870 -0.260 0.000 1.124 172 L CA 0.223 54.923 54.840 -0.234 0.000 0.880 172 L CB -0.311 41.623 42.059 -0.208 0.000 1.192 172 L HN 0.034 nan 8.230 nan 0.000 0.463 173 V N 6.895 126.720 119.914 -0.149 0.000 2.459 173 V HA 0.456 4.577 4.120 0.002 0.000 0.295 173 V C 0.178 176.254 176.094 -0.030 0.000 1.029 173 V CA -0.640 61.622 62.300 -0.065 0.000 0.874 173 V CB 1.655 33.565 31.823 0.146 0.000 0.985 173 V HN 0.629 nan 8.190 nan 0.000 0.438 174 L N 3.550 124.751 121.223 -0.037 0.000 2.331 174 L HA 0.570 4.911 4.340 0.002 0.000 0.275 174 L C 0.735 177.662 176.870 0.095 0.000 1.022 174 L CA -0.472 54.349 54.840 -0.031 0.000 0.812 174 L CB 2.207 44.176 42.059 -0.150 0.000 1.257 174 L HN 0.799 nan 8.230 nan 0.000 0.435 175 S N 1.138 116.872 115.700 0.057 0.000 2.576 175 S HA 0.146 4.617 4.470 0.002 0.000 0.272 175 S C -1.922 172.729 174.600 0.084 0.000 1.352 175 S CA -0.892 57.360 58.200 0.088 0.000 1.021 175 S CB 0.616 63.835 63.200 0.032 0.000 0.887 175 S HN 0.434 nan 8.310 nan 0.000 0.542 176 P HA -0.156 nan 4.420 nan 0.000 0.216 176 P C 1.492 178.723 177.300 -0.114 0.000 1.153 176 P CA 1.503 64.548 63.100 -0.092 0.000 0.858 176 P CB 0.007 31.702 31.700 -0.009 0.000 0.789 177 E N -0.320 119.855 120.200 -0.042 0.000 2.031 177 E HA -0.204 4.148 4.350 0.002 0.000 0.193 177 E C 1.941 178.526 176.600 -0.025 0.000 0.994 177 E CA 1.385 57.764 56.400 -0.034 0.000 0.800 177 E CB -0.534 29.159 29.700 -0.013 0.000 0.752 177 E HN 0.072 nan 8.360 nan 0.000 0.447 178 A N 1.096 123.909 122.820 -0.012 0.000 1.930 178 A HA -0.047 4.274 4.320 0.002 0.000 0.217 178 A C 2.366 179.959 177.584 0.014 0.000 1.175 178 A CA 1.673 53.715 52.037 0.009 0.000 0.627 178 A CB -0.664 18.335 19.000 -0.001 0.000 0.815 178 A HN 0.422 nan 8.150 nan 0.000 0.443 179 A N -0.162 122.629 122.820 -0.049 0.000 1.902 179 A HA -0.157 4.164 4.320 0.002 0.000 0.217 179 A C 2.186 179.760 177.584 -0.017 0.000 1.181 179 A CA 2.094 54.087 52.037 -0.073 0.000 0.623 179 A CB -0.429 18.442 19.000 -0.215 0.000 0.818 179 A HN 0.442 nan 8.150 nan 0.000 0.443 180 R N -0.002 120.453 120.500 -0.076 0.000 2.081 180 R HA -0.093 4.248 4.340 0.002 0.000 0.235 180 R C 1.945 178.247 176.300 0.004 0.000 1.131 180 R CA 1.796 57.865 56.100 -0.051 0.000 0.960 180 R CB -0.369 29.884 30.300 -0.078 0.000 0.856 180 R HN 0.498 nan 8.270 nan 0.000 0.436 181 E N 0.030 120.245 120.200 0.026 0.000 2.077 181 E HA -0.190 4.162 4.350 0.002 0.000 0.193 181 E C 0.722 177.361 176.600 0.066 0.000 0.989 181 E CA 0.500 56.922 56.400 0.036 0.000 0.800 181 E CB -0.640 29.085 29.700 0.042 0.000 0.746 181 E HN 0.396 nan 8.360 nan 0.000 0.452 185 Q N 1.000 120.757 119.800 -0.071 0.000 2.224 185 Q HA -0.123 4.219 4.340 0.002 0.000 0.203 185 Q C 1.981 177.941 176.000 -0.065 0.000 0.970 185 Q CA 2.174 57.937 55.803 -0.067 0.000 0.865 185 Q CB 0.102 28.825 28.738 -0.026 0.000 0.922 185 Q HN 0.878 nan 8.270 nan 0.000 0.445 186 E N 1.294 121.462 120.200 -0.054 0.000 2.418 186 E HA 0.027 4.378 4.350 0.002 0.000 0.197 186 E C 1.147 177.712 176.600 -0.058 0.000 1.026 186 E CA 0.689 57.063 56.400 -0.043 0.000 0.862 186 E CB -0.725 28.956 29.700 -0.030 0.000 0.799 186 E HN 0.588 nan 8.360 nan 0.000 0.518 187 I N -0.615 119.902 120.570 -0.089 0.000 2.396 187 I HA 0.506 4.677 4.170 0.002 0.000 0.292 187 I C 0.459 176.498 176.117 -0.131 0.000 0.999 187 I CA -0.738 60.505 61.300 -0.096 0.000 1.310 187 I CB 1.899 39.841 38.000 -0.096 0.000 1.404 187 I HN 0.039 nan 8.210 nan 0.000 0.496 188 S N 4.046 119.693 115.700 -0.087 0.000 2.608 188 S HA 0.349 4.820 4.470 0.002 0.000 0.261 188 S C 1.341 175.898 174.600 -0.071 0.000 1.314 188 S CA -0.179 57.972 58.200 -0.081 0.000 0.992 188 S CB 1.127 64.310 63.200 -0.028 0.000 0.935 188 S HN 0.989 nan 8.310 nan 0.000 0.564 189 G N 0.779 109.566 108.800 -0.022 0.000 2.469 189 G HA2 -0.274 3.687 3.960 0.002 0.000 0.219 189 G HA3 -0.274 3.687 3.960 0.002 0.000 0.219 189 G C 1.290 176.353 174.900 0.271 0.000 1.150 189 G CA 1.154 46.363 45.100 0.181 0.000 0.763 189 G HN 0.818 nan 8.290 nan 0.000 0.561 190 K N 0.408 120.892 120.400 0.140 0.000 2.057 190 K HA -0.084 4.237 4.320 0.002 0.000 0.207 190 K C 2.414 179.093 176.600 0.131 0.000 1.049 190 K CA 1.555 57.917 56.287 0.125 0.000 0.931 190 K CB -0.167 32.373 32.500 0.066 0.000 0.714 190 K HN 0.421 nan 8.250 nan 0.000 0.440 191 E N -0.181 120.069 120.200 0.082 0.000 2.077 191 E HA -0.178 4.173 4.350 0.002 0.000 0.193 191 E C 1.960 178.621 176.600 0.101 0.000 0.989 191 E CA 0.982 57.421 56.400 0.066 0.000 0.800 191 E CB -0.113 29.598 29.700 0.017 0.000 0.746 191 E HN 0.446 nan 8.360 nan 0.000 0.452 192 A N 0.897 123.764 122.820 0.078 0.000 1.933 192 A HA -0.185 4.137 4.320 0.002 0.000 0.218 192 A C 2.315 180.156 177.584 0.427 0.000 1.175 192 A CA 1.595 53.679 52.037 0.079 0.000 0.628 192 A CB -0.389 18.345 19.000 -0.442 0.000 0.814 192 A HN 0.110 nan 8.150 nan 0.000 0.444 193 S N -0.606 115.424 115.700 0.550 0.000 2.382 193 S HA -0.144 4.327 4.470 0.002 0.000 0.228 193 S C 1.998 176.779 174.600 0.302 0.000 1.027 193 S CA 1.174 59.692 58.200 0.529 0.000 0.991 193 S CB -0.255 63.131 63.200 0.310 0.000 0.823 193 S HN 0.660 nan 8.310 nan 0.000 0.469 194 E N 1.469 121.795 120.200 0.210 0.000 2.051 194 E HA -0.119 4.233 4.350 0.002 0.000 0.192 194 E C 1.955 178.640 176.600 0.142 0.000 0.991 194 E CA 1.006 57.490 56.400 0.140 0.000 0.799 194 E CB -0.279 29.480 29.700 0.098 0.000 0.748 194 E HN 0.504 nan 8.360 nan 0.000 0.449 195 I N 0.996 121.669 120.570 0.172 0.000 2.208 195 I HA -0.286 3.885 4.170 0.002 0.000 0.245 195 I C 2.631 178.835 176.117 0.145 0.000 1.097 195 I CA 1.193 62.590 61.300 0.160 0.000 1.363 195 I CB -0.395 37.730 38.000 0.208 0.000 1.051 195 I HN 0.078 nan 8.210 nan 0.000 0.413 196 A N 0.641 123.594 122.820 0.222 0.000 1.933 196 A HA -0.161 4.161 4.320 0.002 0.000 0.218 196 A C 2.516 180.151 177.584 0.084 0.000 1.175 196 A CA 1.931 54.042 52.037 0.124 0.000 0.628 196 A CB -0.778 18.411 19.000 0.314 0.000 0.814 196 A HN 0.443 nan 8.150 nan 0.000 0.444 197 A N 0.193 123.082 122.820 0.115 0.000 1.840 197 A HA -0.053 4.269 4.320 0.002 0.000 0.214 197 A C 2.545 180.156 177.584 0.044 0.000 1.198 197 A CA 2.334 54.414 52.037 0.071 0.000 0.608 197 A CB -1.025 18.019 19.000 0.074 0.000 0.839 197 A HN 0.994 nan 8.150 nan 0.000 0.443 198 S N -0.895 114.834 115.700 0.049 0.000 2.428 198 S HA 0.114 4.586 4.470 0.002 0.000 0.230 198 S C 1.722 176.333 174.600 0.018 0.000 1.014 198 S CA 1.136 59.355 58.200 0.032 0.000 0.957 198 S CB -0.554 62.667 63.200 0.036 0.000 0.784 198 S HN 0.686 nan 8.310 nan 0.000 0.499 199 G N -0.020 108.790 108.800 0.017 0.000 3.088 199 G HA2 0.122 4.083 3.960 0.002 0.000 0.217 199 G HA3 0.122 4.083 3.960 0.002 0.000 0.217 199 G C 0.368 175.256 174.900 -0.020 0.000 1.159 199 G CA -0.096 45.003 45.100 -0.002 0.000 0.760 199 G HN 0.583 nan 8.290 nan 0.000 0.550 200 C N 1.803 121.091 119.300 -0.020 0.000 2.590 200 C HA 0.344 4.806 4.460 0.002 0.000 0.411 200 C C 0.983 175.965 174.990 -0.012 0.000 1.420 200 C CA -0.717 58.288 59.018 -0.021 0.000 1.643 200 C CB -0.684 27.050 27.740 -0.009 0.000 2.528 200 C HN 0.160 nan 8.230 nan 0.000 0.606 201 V N 10.623 130.537 119.914 -0.000 0.000 2.439 201 V HA 0.232 4.353 4.120 0.002 0.000 0.271 201 V C -1.356 174.685 176.094 -0.087 0.000 1.040 201 V CA -0.714 61.544 62.300 -0.069 0.000 1.002 201 V CB 0.620 32.390 31.823 -0.088 0.000 1.000 201 V HN 0.817 nan 8.190 nan 0.000 0.477 202 P HA 0.224 nan 4.420 nan 0.000 0.276 202 P C 0.571 177.804 177.300 -0.112 0.000 1.244 202 P CA -0.355 62.712 63.100 -0.054 0.000 0.801 202 P CB 1.346 33.020 31.700 -0.043 0.000 1.006 203 A N 2.749 125.631 122.820 0.103 0.000 1.978 203 A HA -0.232 4.090 4.320 0.002 0.000 0.220 203 A C 1.835 179.526 177.584 0.178 0.000 1.170 203 A CA 1.869 54.083 52.037 0.295 0.000 0.636 203 A CB -1.482 17.701 19.000 0.305 0.000 0.810 203 A HN 0.752 nan 8.150 nan 0.000 0.448 204 N N -0.058 118.663 118.700 0.036 0.000 2.348 204 N HA -0.224 4.517 4.740 0.002 0.000 0.185 204 N C 1.365 176.808 175.510 -0.111 0.000 1.019 204 N CA 1.490 54.530 53.050 -0.018 0.000 0.880 204 N CB -0.540 37.929 38.487 -0.029 0.000 0.965 204 N HN 0.706 nan 8.380 nan 0.000 0.437 205 Q N -0.804 118.841 119.800 -0.259 0.000 2.451 205 Q HA 0.140 4.481 4.340 0.002 0.000 0.206 205 Q C -0.410 175.367 176.000 -0.372 0.000 0.947 205 Q CA 0.292 55.880 55.803 -0.358 0.000 0.937 205 Q CB 0.142 28.595 28.738 -0.475 0.000 1.025 205 Q HN 0.274 nan 8.270 nan 0.000 0.511 206 F N -0.604 119.348 119.950 0.003 0.000 2.440 206 F HA 0.359 4.888 4.527 0.003 0.000 0.328 206 F C 0.508 176.157 175.800 -0.251 0.000 1.070 206 F CA -0.921 57.038 58.000 -0.068 0.000 1.011 206 F CB 1.552 40.592 39.000 0.067 0.000 1.226 206 F HN -0.343 nan 8.300 nan 0.000 0.491 207 S N 0.052 115.557 115.700 -0.324 0.000 2.677 207 S HA 0.766 5.238 4.470 0.002 0.000 0.304 207 S C -1.713 172.412 174.600 -0.792 0.000 1.108 207 S CA -0.698 57.096 58.200 -0.677 0.000 0.944 207 S CB 1.983 64.869 63.200 -0.523 0.000 1.127 207 S HN 0.619 nan 8.310 nan 0.000 0.511 208 W N 0.309 121.311 121.300 -0.496 0.000 3.146 208 W HA 0.724 5.385 4.660 0.002 0.000 0.319 208 W C -1.234 175.334 176.519 0.083 0.000 1.258 208 W CA -0.747 56.380 57.345 -0.363 0.000 1.189 208 W CB 0.316 29.568 29.460 -0.346 0.000 1.412 208 W HN 0.862 nan 8.180 nan 0.000 0.567 209 H N -0.974 118.408 119.070 0.520 0.000 3.046 209 H HA 0.541 5.098 4.556 0.002 0.000 0.361 209 H C -3.004 172.371 175.328 0.078 0.000 1.235 209 H CA -2.368 53.885 56.048 0.343 0.000 1.146 209 H CB 1.920 31.814 29.762 0.220 0.000 1.859 209 H HN 0.181 nan 8.280 nan 0.000 0.548 210 P HA 0.054 nan 4.420 nan 0.000 0.269 210 P C 0.140 177.389 177.300 -0.085 0.000 1.209 210 P CA -0.104 62.638 63.100 -0.596 0.000 0.776 210 P CB 1.570 32.951 31.700 -0.531 0.000 0.876 211 V N -0.653 119.194 119.914 -0.112 0.000 3.155 211 V HA 0.681 4.802 4.120 0.002 0.000 0.313 211 V C 0.235 176.293 176.094 -0.061 0.000 1.162 211 V CA -1.167 61.140 62.300 0.012 0.000 1.048 211 V CB 1.109 33.008 31.823 0.127 0.000 1.092 211 V HN 0.648 nan 8.190 nan 0.000 0.447 212 S N 0.521 116.196 115.700 -0.042 0.000 2.573 212 S HA 0.390 4.861 4.470 0.002 0.000 0.277 212 S C 1.260 175.834 174.600 -0.043 0.000 1.346 212 S CA 0.469 58.642 58.200 -0.046 0.000 1.034 212 S CB 0.998 64.171 63.200 -0.044 0.000 0.879 212 S HN 1.775 nan 8.310 nan 0.000 0.528 213 R N 1.209 121.704 120.500 -0.009 0.000 2.280 213 R HA 0.306 4.647 4.340 0.002 0.000 0.207 213 R C 2.415 178.748 176.300 0.055 0.000 1.043 213 R CA 1.427 57.555 56.100 0.046 0.000 1.006 213 R CB -1.862 28.478 30.300 0.067 0.000 0.885 213 R HN 1.109 nan 8.270 nan 0.000 0.467 214 A N 0.225 123.048 122.820 0.005 0.000 2.070 214 A HA -0.015 4.307 4.320 0.002 0.000 0.220 214 A C 2.437 180.011 177.584 -0.017 0.000 1.159 214 A CA 1.404 53.437 52.037 -0.005 0.000 0.656 214 A CB -0.574 18.409 19.000 -0.027 0.000 0.800 214 A HN 0.503 nan 8.150 nan 0.000 0.453 215 V N 0.212 120.090 119.914 -0.060 0.000 2.720 215 V HA -0.155 3.967 4.120 0.002 0.000 0.256 215 V C 2.349 178.476 176.094 0.055 0.000 1.082 215 V CA 2.144 64.355 62.300 -0.150 0.000 1.101 215 V CB -0.929 30.583 31.823 -0.519 0.000 0.693 215 V HN 0.565 nan 8.190 nan 0.000 0.479 216 G N 0.343 109.279 108.800 0.227 0.000 2.469 216 G HA2 -0.300 3.661 3.960 0.002 0.000 0.219 216 G HA3 -0.300 3.661 3.960 0.002 0.000 0.219 216 G C 0.959 175.888 174.900 0.048 0.000 1.150 216 G CA 0.816 46.050 45.100 0.223 0.000 0.763 216 G HN 0.596 nan 8.290 nan 0.000 0.561 217 N N 0.848 119.564 118.700 0.026 0.000 2.402 217 N HA 0.162 4.903 4.740 0.002 0.000 0.252 217 N C 1.579 177.082 175.510 -0.011 0.000 1.118 217 N CA 0.166 53.214 53.050 -0.004 0.000 0.945 217 N CB 1.496 39.981 38.487 -0.004 0.000 1.147 217 N HN 0.076 nan 8.380 nan 0.000 0.495 218 V N 2.035 121.939 119.914 -0.017 0.000 2.867 218 V HA -0.128 3.994 4.120 0.002 0.000 0.260 218 V C 1.643 177.734 176.094 -0.005 0.000 1.099 218 V CA 1.335 63.626 62.300 -0.014 0.000 1.122 218 V CB -0.636 31.174 31.823 -0.022 0.000 0.708 218 V HN 0.512 nan 8.190 nan 0.000 0.490 219 K N 0.626 121.023 120.400 -0.005 0.000 2.288 219 K HA 0.038 4.359 4.320 0.002 0.000 0.201 219 K C 0.338 176.940 176.600 0.003 0.000 1.048 219 K CA 0.440 56.728 56.287 0.001 0.000 0.956 219 K CB -0.193 32.306 32.500 -0.002 0.000 0.746 219 K HN 0.495 nan 8.250 nan 0.000 0.461 220 N N 1.915 120.613 118.700 -0.004 0.000 2.442 220 N HA 0.010 4.751 4.740 0.002 0.000 0.265 220 N C 0.228 175.741 175.510 0.005 0.000 1.138 220 N CA 0.396 53.441 53.050 -0.009 0.000 0.956 220 N CB 1.273 39.746 38.487 -0.024 0.000 1.067 220 N HN 0.073 nan 8.380 nan 0.000 0.474 221 Q N 0.197 120.011 119.800 0.024 0.000 2.057 221 Q HA 0.203 4.544 4.340 0.002 0.000 0.216 221 Q C 0.528 176.586 176.000 0.097 0.000 0.788 221 Q CA -0.301 55.550 55.803 0.081 0.000 1.053 221 Q CB 0.853 29.644 28.738 0.089 0.000 1.210 221 Q HN 0.631 nan 8.270 nan 0.000 0.455 222 G N 0.104 108.893 108.800 -0.018 0.000 2.527 222 G HA2 0.325 4.286 3.960 0.002 0.000 0.248 222 G HA3 0.325 4.286 3.960 0.002 0.000 0.248 222 G C 0.961 175.595 174.900 -0.443 0.000 1.231 222 G CA 0.319 45.335 45.100 -0.141 0.000 0.838 222 G HN 0.186 nan 8.290 nan 0.000 0.570 223 A N 0.858 123.214 122.820 -0.774 0.000 2.024 223 A HA -0.083 4.238 4.320 0.002 0.000 0.220 223 A C 2.151 179.337 177.584 -0.665 0.000 1.164 223 A CA 1.887 53.108 52.037 -1.359 0.000 0.643 223 A CB -0.233 18.277 19.000 -0.817 0.000 0.806 223 A HN 0.758 nan 8.150 nan 0.000 0.451 224 E N 0.903 120.881 120.200 -0.370 0.000 2.409 224 E HA -0.144 4.208 4.350 0.002 0.000 0.198 224 E C 1.608 178.102 176.600 -0.176 0.000 1.024 224 E CA 0.895 57.161 56.400 -0.223 0.000 0.861 224 E CB -0.696 28.913 29.700 -0.151 0.000 0.788 224 E HN 0.659 nan 8.360 nan 0.000 0.521 225 L N 1.080 122.192 121.223 -0.185 0.000 2.265 225 L HA -0.053 4.289 4.340 0.002 0.000 0.215 225 L C 2.585 179.451 176.870 -0.007 0.000 1.117 225 L CA 1.205 55.994 54.840 -0.085 0.000 0.782 225 L CB -0.588 41.430 42.059 -0.069 0.000 0.914 225 L HN 0.215 nan 8.230 nan 0.000 0.441 226 I N -4.098 116.390 120.570 -0.136 0.000 3.883 226 I HA 0.093 4.264 4.170 0.002 0.000 0.326 226 I C 0.496 176.554 176.117 -0.099 0.000 1.283 226 I CA -0.200 60.869 61.300 -0.385 0.000 1.161 226 I CB 0.006 37.508 38.000 -0.830 0.000 1.012 226 I HN 0.042 nan 8.210 nan 0.000 0.421 227 Q N 3.616 123.377 119.800 -0.065 0.000 2.293 227 Q HA 0.415 4.756 4.340 0.002 0.000 0.251 227 Q C -2.286 173.660 176.000 -0.089 0.000 0.930 227 Q CA -2.092 53.663 55.803 -0.079 0.000 0.893 227 Q CB 0.489 29.155 28.738 -0.120 0.000 1.215 227 Q HN 0.140 nan 8.270 nan 0.000 0.425 228 P HA 0.030 nan 4.420 nan 0.000 0.269 228 P C -0.296 176.922 177.300 -0.137 0.000 1.215 228 P CA 0.001 62.890 63.100 -0.351 0.000 0.780 228 P CB 0.674 32.057 31.700 -0.529 0.000 0.898 229 V N 0.000 119.866 119.914 -0.079 0.000 2.409 229 V HA 0.000 4.121 4.120 0.002 0.000 0.244 229 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 229 V CB 0.000 31.790 31.823 -0.056 0.000 1.184 229 V HN 0.000 nan 8.190 nan 0.000 0.556