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 1u6q_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RHGGSVTYVc GGSLMSPcWV ISATHcFIDY DATA SEQUENCE PKKEDYIVYL GRSRLNSNTQ GEMKFEVENL ILHKDYSADT LAHHNDIALL DATA SEQUENCE KIRSKEGRcA QPSRTIQTIC LPSMYNDPQF GTScEITGFG KENSTDYLYP DATA SEQUENCE EQLKMTVVKL ISHREcQQPH YYGSEVTTKM LcAADPQWKT DScQGDSGGP DATA SEQUENCE LVcSLQGRMT LTGIVSWGRG cALKDKPGVY TRVSHFLPWI RSHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.055 176.117 -0.104 0.000 1.063 1 I CA 0.000 61.231 61.300 -0.114 0.000 1.566 1 I CB 0.000 37.900 38.000 -0.167 0.000 1.214 2 I N 4.949 125.483 120.570 -0.060 0.000 2.474 2 I HA 0.299 nan 4.170 nan 0.000 0.287 2 I C 0.547 176.624 176.117 -0.067 0.000 1.048 2 I CA -1.519 59.754 61.300 -0.045 0.000 1.383 2 I CB -0.925 37.074 38.000 -0.002 0.000 1.412 2 I HN 0.624 8.811 8.210 -0.038 0.000 0.531 3 G N 5.248 113.999 108.800 -0.082 0.000 2.569 3 G HA2 -0.416 nan 3.960 nan 0.000 0.259 3 G HA3 -0.416 nan 3.960 nan 0.000 0.259 3 G C -0.852 173.957 174.900 -0.152 0.000 1.263 3 G CA 0.144 45.188 45.100 -0.094 0.000 0.928 3 G HN 0.218 8.464 8.290 -0.073 0.000 0.572 4 G N 2.094 110.815 108.800 -0.132 0.000 2.584 4 G HA2 -0.390 nan 3.960 nan 0.000 0.229 4 G HA3 -0.390 nan 3.960 nan 0.000 0.229 4 G C -1.508 173.273 174.900 -0.199 0.000 1.320 4 G CA -0.191 44.813 45.100 -0.160 0.000 0.891 4 G HN -0.030 8.201 8.290 -0.097 0.000 0.573 5 E N 0.135 120.198 120.200 -0.229 0.000 2.314 5 E HA 0.341 nan 4.350 nan 0.000 0.272 5 E C -0.626 175.815 176.600 -0.265 0.000 0.884 5 E CA -1.709 54.567 56.400 -0.207 0.000 0.753 5 E CB 3.941 33.587 29.700 -0.091 0.000 1.213 5 E HN -0.072 8.155 8.360 -0.221 0.000 0.432 6 F N 0.078 119.988 119.950 -0.067 0.000 2.496 6 F HA 0.246 nan 4.527 nan 0.000 0.344 6 F C 0.283 176.029 175.800 -0.090 0.000 1.155 6 F CA 1.883 59.835 58.000 -0.081 0.000 1.302 6 F CB 0.727 39.695 39.000 -0.053 0.000 1.159 6 F HN 0.131 8.416 8.300 -0.025 0.000 0.595 7 T N 2.195 116.792 114.554 0.072 0.000 2.681 7 T HA 0.567 nan 4.350 nan 0.000 0.296 7 T C -2.302 172.381 174.700 -0.029 0.000 1.157 7 T CA -1.494 60.595 62.100 -0.017 0.000 1.025 7 T CB 2.481 71.288 68.868 -0.102 0.000 1.441 7 T HN 0.270 8.569 8.240 0.097 0.000 0.504 8 T N -3.170 111.353 114.554 -0.053 0.000 2.907 8 T HA 0.593 nan 4.350 nan 0.000 0.290 8 T C 0.634 175.289 174.700 -0.076 0.000 1.066 8 T CA -2.277 59.799 62.100 -0.040 0.000 1.012 8 T CB 2.779 71.640 68.868 -0.013 0.000 1.184 8 T HN -0.067 8.137 8.240 -0.061 0.000 0.522 9 I N 2.185 122.731 120.570 -0.039 0.000 2.454 9 I HA -0.318 nan 4.170 nan 0.000 0.254 9 I C 0.931 176.992 176.117 -0.094 0.000 1.156 9 I CA 1.766 63.035 61.300 -0.052 0.000 1.433 9 I CB 0.417 38.440 38.000 0.039 0.000 1.082 9 I HN 0.111 8.323 8.210 0.003 0.000 0.432 10 E N -1.884 118.280 120.200 -0.061 0.000 2.265 10 E HA -0.294 nan 4.350 nan 0.000 0.196 10 E C 0.860 177.396 176.600 -0.106 0.000 0.996 10 E CA 2.307 58.669 56.400 -0.063 0.000 0.832 10 E CB -1.043 28.641 29.700 -0.026 0.000 0.756 10 E HN 0.218 8.539 8.360 -0.036 0.017 0.491 11 N N -2.071 116.552 118.700 -0.128 0.000 2.446 11 N HA -0.035 nan 4.740 nan 0.000 0.179 11 N C 0.054 175.391 175.510 -0.288 0.000 1.054 11 N CA 0.956 53.920 53.050 -0.144 0.000 0.905 11 N CB 0.793 39.216 38.487 -0.106 0.000 0.973 11 N HN -0.494 7.684 8.380 -0.112 0.136 0.448 12 Q N -2.943 116.603 119.800 -0.424 0.000 3.180 12 Q HA 0.429 nan 4.340 nan 0.000 0.317 12 Q C -1.706 173.793 176.000 -0.835 0.000 0.824 12 Q CA -3.033 52.286 55.803 -0.807 0.000 0.926 12 Q CB -0.312 28.111 28.738 -0.526 0.000 1.487 12 Q HN -0.245 7.650 8.270 -0.305 0.192 0.389 13 P HA -0.105 nan 4.420 nan 0.000 0.221 13 P C -0.029 177.169 177.300 -0.170 0.000 1.145 13 P CA 2.238 65.142 63.100 -0.327 0.000 0.795 13 P CB -0.179 31.442 31.700 -0.130 0.000 0.775 14 W N -5.597 115.787 121.300 0.140 0.000 3.278 14 W HA 0.147 nan 4.660 nan 0.000 0.308 14 W C -1.173 175.446 176.519 0.166 0.000 1.253 14 W CA -3.339 54.082 57.345 0.127 0.000 1.759 14 W CB -0.565 28.956 29.460 0.101 0.000 1.093 14 W HN -0.637 6.601 8.180 -1.498 0.044 0.648 15 F N 4.144 123.977 119.950 -0.195 0.000 2.467 15 F HA -0.005 nan 4.527 nan 0.000 0.362 15 F C -2.365 173.504 175.800 0.115 0.000 1.090 15 F CA -0.703 57.305 58.000 0.013 0.000 1.202 15 F CB 1.236 40.173 39.000 -0.104 0.000 1.113 15 F HN -0.570 7.505 8.300 -0.272 0.061 0.541 16 A N 6.866 129.352 122.820 -0.558 0.000 2.304 16 A HA 0.646 nan 4.320 nan 0.000 0.323 16 A C -2.406 174.848 177.584 -0.550 0.000 1.195 16 A CA -2.201 49.635 52.037 -0.335 0.000 0.826 16 A CB 2.196 21.110 19.000 -0.143 0.000 1.184 16 A HN 0.466 8.146 8.150 -0.614 0.101 0.496 17 A N 3.693 126.485 122.820 -0.047 0.000 2.258 17 A HA 0.818 nan 4.320 nan 0.000 0.316 17 A C -1.847 175.847 177.584 0.182 0.000 1.279 17 A CA -1.845 50.315 52.037 0.206 0.000 0.876 17 A CB 1.047 20.415 19.000 0.614 0.000 1.170 17 A HN 0.677 8.918 8.150 0.152 0.000 0.520 18 I N 3.944 124.435 120.570 -0.131 0.000 2.354 18 I HA 0.653 nan 4.170 nan 0.000 0.292 18 I C -1.468 174.483 176.117 -0.277 0.000 0.989 18 I CA -0.847 60.430 61.300 -0.038 0.000 1.188 18 I CB 1.064 39.090 38.000 0.043 0.000 1.342 18 I HN 0.365 8.398 8.210 -0.295 0.000 0.457 19 Y N 6.286 126.627 120.300 0.068 0.000 2.675 19 Y HA 0.815 nan 4.550 nan 0.000 0.328 19 Y C -1.574 174.361 175.900 0.058 0.000 1.092 19 Y CA -2.189 55.944 58.100 0.056 0.000 1.190 19 Y CB 3.726 42.277 38.460 0.151 0.000 1.350 19 Y HN 0.974 9.549 8.280 0.491 0.000 0.525 20 R N -0.666 119.918 120.500 0.140 0.000 2.533 20 R HA 0.532 nan 4.340 nan 0.000 0.288 20 R C -1.624 174.579 176.300 -0.162 0.000 1.039 20 R CA -0.989 54.997 56.100 -0.190 0.000 0.909 20 R CB 3.829 33.864 30.300 -0.441 0.000 1.195 20 R HN 0.320 8.735 8.270 0.241 0.000 0.438 21 R N 6.445 126.827 120.500 -0.197 0.000 2.347 21 R HA 0.074 nan 4.340 nan 0.000 0.304 21 R C 0.303 176.490 176.300 -0.188 0.000 1.072 21 R CA 0.733 56.776 56.100 -0.094 0.000 0.980 21 R CB 0.059 30.310 30.300 -0.082 0.000 0.986 21 R HN 0.670 8.680 8.270 -0.254 0.108 0.448 22 H N 3.301 122.323 119.070 -0.079 0.000 2.923 22 H HA 0.085 nan 4.556 nan 0.000 0.290 22 H C 1.815 177.117 175.328 -0.044 0.000 1.365 22 H CA 1.463 57.467 56.048 -0.074 0.000 1.982 22 H CB 0.970 30.696 29.762 -0.060 0.000 1.551 22 H HN 0.574 8.996 8.280 0.237 0.000 0.591 23 G N -1.485 107.337 108.800 0.035 0.000 2.587 23 G HA2 -0.437 nan 3.960 nan 0.000 0.246 23 G HA3 -0.437 nan 3.960 nan 0.000 0.246 23 G C 0.762 175.673 174.900 0.019 0.000 1.058 23 G CA 0.833 45.948 45.100 0.024 0.000 0.658 23 G HN 0.494 8.800 8.290 0.026 0.000 0.538 24 G N 0.241 109.059 108.800 0.030 0.000 2.380 24 G HA2 -0.171 nan 3.960 nan 0.000 0.197 24 G HA3 -0.171 nan 3.960 nan 0.000 0.197 24 G C -0.588 174.329 174.900 0.029 0.000 1.001 24 G CA -0.437 44.675 45.100 0.021 0.000 0.668 24 G HN 0.040 8.360 8.290 0.050 0.000 0.483 25 S N 0.563 116.280 115.700 0.027 0.000 2.572 25 S HA 0.024 nan 4.470 nan 0.000 0.279 25 S C -1.373 173.285 174.600 0.097 0.000 1.341 25 S CA 0.085 58.288 58.200 0.006 0.000 1.043 25 S CB 1.441 64.586 63.200 -0.092 0.000 0.887 25 S HN -0.355 7.969 8.310 0.024 0.000 0.516 26 V N 1.582 121.549 119.914 0.088 0.000 2.577 26 V HA 0.461 nan 4.120 nan 0.000 0.303 26 V C -0.493 175.728 176.094 0.212 0.000 1.042 26 V CA -0.741 61.671 62.300 0.186 0.000 0.872 26 V CB 1.931 33.817 31.823 0.105 0.000 0.998 26 V HN 0.119 8.331 8.190 0.036 0.000 0.423 27 T N 3.244 117.990 114.554 0.319 0.000 2.908 27 T HA 0.495 nan 4.350 nan 0.000 0.290 27 T C -1.710 173.191 174.700 0.335 0.000 1.034 27 T CA -2.002 60.267 62.100 0.282 0.000 1.010 27 T CB 3.088 72.069 68.868 0.189 0.000 1.068 27 T HN -0.150 8.334 8.240 0.406 0.000 0.481 28 Y N 3.254 123.634 120.300 0.133 0.000 2.425 28 Y HA -0.043 nan 4.550 nan 0.000 0.331 28 Y C -1.112 174.824 175.900 0.061 0.000 1.157 28 Y CA 1.290 59.336 58.100 -0.091 0.000 1.372 28 Y CB 0.731 39.124 38.460 -0.110 0.000 1.253 28 Y HN 0.071 8.549 8.280 0.330 0.000 0.536 29 V N 7.039 126.610 119.914 -0.572 0.000 2.868 29 V HA 0.087 nan 4.120 nan 0.000 0.227 29 V C -1.075 174.864 176.094 -0.259 0.000 1.136 29 V CA 1.056 63.212 62.300 -0.240 0.000 1.206 29 V CB 1.590 33.364 31.823 -0.081 0.000 0.997 29 V HN 0.485 8.009 8.190 -1.111 0.000 0.505 30 c N -4.389 113.935 118.600 -0.459 0.000 3.332 30 c HA 0.413 nan 4.570 nan 0.000 0.329 30 c C -1.444 172.582 174.090 -0.106 0.000 1.434 30 c CA -1.359 54.869 56.329 -0.169 0.000 1.314 30 c CB 4.277 46.650 42.510 -0.228 0.000 1.664 30 c HN -0.538 7.334 8.230 -0.596 0.000 0.457 31 G N -1.123 107.751 108.800 0.124 0.000 2.613 31 G HA2 0.755 nan 3.960 nan 0.000 0.303 31 G HA3 0.755 nan 3.960 nan 0.000 0.303 31 G C -2.288 172.587 174.900 -0.042 0.000 1.312 31 G CA -1.449 43.680 45.100 0.049 0.000 1.036 31 G HN 0.119 8.505 8.290 0.160 0.000 0.513 32 G N -4.135 104.560 108.800 -0.175 0.000 2.548 32 G HA2 0.532 nan 3.960 nan 0.000 0.301 32 G HA3 0.532 nan 3.960 nan 0.000 0.301 32 G C -2.587 172.319 174.900 0.010 0.000 1.349 32 G CA 0.106 45.194 45.100 -0.020 0.000 0.792 32 G HN -0.483 7.486 8.290 -0.536 0.000 0.481 33 S N -1.350 114.412 115.700 0.105 0.000 2.540 33 S HA 0.626 nan 4.470 nan 0.000 0.275 33 S C -1.832 172.863 174.600 0.159 0.000 1.123 33 S CA -0.829 57.494 58.200 0.205 0.000 0.907 33 S CB 3.657 67.004 63.200 0.245 0.000 1.081 33 S HN 0.232 8.600 8.310 0.097 0.000 0.476 34 L N 3.956 125.299 121.223 0.200 0.000 2.315 34 L HA 0.255 nan 4.340 nan 0.000 0.283 34 L C -1.161 175.791 176.870 0.136 0.000 1.089 34 L CA 0.055 54.981 54.840 0.143 0.000 0.833 34 L CB 0.524 42.670 42.059 0.146 0.000 1.170 34 L HN 0.468 8.881 8.230 0.305 0.000 0.442 35 M N 7.515 127.188 119.600 0.121 0.000 2.447 35 M HA 0.059 nan 4.480 nan 0.000 0.266 35 M C -0.836 175.523 176.300 0.099 0.000 1.120 35 M CA -0.093 55.266 55.300 0.099 0.000 1.166 35 M CB 1.107 33.770 32.600 0.106 0.000 1.349 35 M HN 0.731 9.102 8.290 0.135 0.000 0.463 36 S N -4.991 110.792 115.700 0.138 0.000 2.588 36 S HA 0.442 nan 4.470 nan 0.000 0.269 36 S C -1.893 172.771 174.600 0.106 0.000 1.157 36 S CA -1.660 56.619 58.200 0.132 0.000 0.824 36 S CB 0.058 63.367 63.200 0.180 0.000 1.126 36 S HN -0.720 7.687 8.310 0.163 0.000 0.464 37 P HA -0.168 nan 4.420 nan 0.000 0.217 37 P C 0.133 177.391 177.300 -0.070 0.000 1.148 37 P CA 2.617 65.725 63.100 0.013 0.000 0.834 37 P CB 0.066 31.785 31.700 0.032 0.000 0.783 38 c N -7.172 111.393 118.600 -0.058 0.000 2.799 38 c HA 0.260 nan 4.570 nan 0.000 0.267 38 c C -0.806 172.986 174.090 -0.496 0.000 1.257 38 c CA -0.374 55.782 56.329 -0.289 0.000 1.702 38 c CB -0.540 41.774 42.510 -0.326 0.000 1.934 38 c HN -0.102 8.140 8.230 0.062 0.025 0.594 39 W N -1.840 119.406 121.300 -0.090 0.000 2.785 39 W HA 0.272 nan 4.660 nan 0.000 0.333 39 W C -2.000 174.475 176.519 -0.072 0.000 1.062 39 W CA -0.930 56.366 57.345 -0.081 0.000 1.233 39 W CB 2.585 32.014 29.460 -0.053 0.000 1.413 39 W HN -0.318 7.825 8.180 0.151 0.128 0.489 40 V N 3.241 123.257 119.914 0.170 0.000 2.604 40 V HA 0.770 nan 4.120 nan 0.000 0.305 40 V C -2.214 173.967 176.094 0.145 0.000 1.043 40 V CA -1.673 60.684 62.300 0.095 0.000 0.888 40 V CB 3.169 34.983 31.823 -0.014 0.000 0.995 40 V HN 0.626 8.922 8.190 0.176 0.000 0.429 41 I N 5.909 126.559 120.570 0.133 0.000 2.493 41 I HA 0.740 nan 4.170 nan 0.000 0.298 41 I C -2.422 173.769 176.117 0.124 0.000 0.998 41 I CA -1.964 59.422 61.300 0.143 0.000 1.137 41 I CB 2.858 40.940 38.000 0.138 0.000 1.310 41 I HN 0.582 8.864 8.210 0.120 0.000 0.445 42 S N 6.606 122.388 115.700 0.136 0.000 3.341 42 S HA 0.373 nan 4.470 nan 0.000 0.326 42 S C -2.471 172.175 174.600 0.077 0.000 1.178 42 S CA -1.843 56.432 58.200 0.124 0.000 1.002 42 S CB 2.410 65.738 63.200 0.214 0.000 1.385 42 S HN 0.415 8.816 8.310 0.152 0.000 0.710 43 A N -0.420 122.396 122.820 -0.008 0.000 2.318 43 A HA 0.415 nan 4.320 nan 0.000 0.324 43 A C 0.777 178.263 177.584 -0.164 0.000 1.170 43 A CA -1.296 50.690 52.037 -0.086 0.000 0.810 43 A CB 1.735 20.654 19.000 -0.136 0.000 1.198 43 A HN 0.250 8.362 8.150 -0.063 0.000 0.484 44 T N 6.390 120.879 114.554 -0.109 0.000 2.759 44 T HA -0.305 nan 4.350 nan 0.000 0.269 44 T C 2.126 176.581 174.700 -0.408 0.000 1.042 44 T CA 4.433 66.401 62.100 -0.219 0.000 1.140 44 T CB -0.697 67.942 68.868 -0.381 0.000 0.864 44 T HN 0.663 8.885 8.240 -0.061 -0.019 0.455 45 H N 0.005 118.857 119.070 -0.363 0.000 2.518 45 H HA -0.108 nan 4.556 nan 0.000 0.289 45 H C 1.027 176.219 175.328 -0.227 0.000 1.051 45 H CA 2.964 58.891 56.048 -0.202 0.000 1.280 45 H CB -0.939 28.909 29.762 0.143 0.000 1.380 45 H HN 0.111 8.733 8.280 -0.035 -0.363 0.566 46 c N -1.494 116.572 118.600 -0.891 0.000 2.481 46 c HA -0.101 nan 4.570 nan 0.000 0.275 46 c C 0.196 173.715 174.090 -0.951 0.000 1.419 46 c CA 2.244 57.950 56.329 -1.039 0.000 1.773 46 c CB -0.869 40.736 42.510 -1.509 0.000 1.862 46 c HN -0.494 7.122 8.230 -0.929 0.056 0.530 47 F N -3.240 116.645 119.950 -0.107 0.000 2.876 47 F HA 0.163 nan 4.527 nan 0.000 0.344 47 F C 1.366 177.184 175.800 0.030 0.000 1.029 47 F CA -0.304 57.680 58.000 -0.026 0.000 1.154 47 F CB 0.627 39.494 39.000 -0.221 0.000 1.040 47 F HN -0.196 7.659 8.300 -0.466 0.166 0.576 48 I N 2.274 122.883 120.570 0.066 0.000 2.236 48 I HA -0.515 nan 4.170 nan 0.000 0.249 48 I C 0.245 176.388 176.117 0.044 0.000 1.102 48 I CA 3.247 64.558 61.300 0.018 0.000 1.365 48 I CB -0.106 37.830 38.000 -0.106 0.000 1.051 48 I HN -0.334 7.842 8.210 -0.057 0.000 0.420 49 D N -1.481 118.945 120.400 0.044 0.000 2.349 49 D HA -0.064 nan 4.640 nan 0.000 0.215 49 D C -0.676 175.361 176.300 -0.438 0.000 1.016 49 D CA 1.675 55.576 54.000 -0.164 0.000 0.870 49 D CB 0.376 41.055 40.800 -0.201 0.000 0.917 49 D HN 0.230 8.643 8.370 0.108 0.022 0.524 50 Y N -1.875 118.515 120.300 0.151 0.000 2.529 50 Y HA 0.219 nan 4.550 nan 0.000 0.319 50 Y C -1.929 174.124 175.900 0.256 0.000 1.063 50 Y CA -3.183 55.015 58.100 0.164 0.000 1.178 50 Y CB 0.531 39.077 38.460 0.143 0.000 1.123 50 Y HN -0.346 7.937 8.280 0.290 0.171 0.625 51 P HA -0.169 nan 4.420 nan 0.000 0.239 51 P C -0.670 176.741 177.300 0.184 0.000 1.184 51 P CA 0.676 63.892 63.100 0.194 0.000 0.760 51 P CB 0.238 32.002 31.700 0.107 0.000 0.884 52 K N -0.310 120.220 120.400 0.217 0.000 2.378 52 K HA -0.020 nan 4.320 nan 0.000 0.288 52 K C 1.091 177.817 176.600 0.210 0.000 1.057 52 K CA -0.096 56.284 56.287 0.154 0.000 0.971 52 K CB -0.173 32.390 32.500 0.105 0.000 0.975 52 K HN -0.117 8.208 8.250 0.246 0.072 0.475 53 K N 6.829 127.307 120.400 0.130 0.000 2.209 53 K HA -0.322 nan 4.320 nan 0.000 0.204 53 K C 1.996 178.678 176.600 0.136 0.000 1.048 53 K CA 3.004 59.365 56.287 0.124 0.000 0.940 53 K CB -0.341 32.166 32.500 0.012 0.000 0.729 53 K HN 0.636 8.935 8.250 0.082 0.000 0.451 54 E N -0.533 119.710 120.200 0.071 0.000 2.204 54 E HA -0.242 nan 4.350 nan 0.000 0.195 54 E C 1.511 178.102 176.600 -0.015 0.000 0.990 54 E CA 2.596 59.010 56.400 0.024 0.000 0.821 54 E CB -0.799 28.904 29.700 0.005 0.000 0.750 54 E HN 0.355 8.725 8.360 0.062 0.027 0.477 55 D N -2.082 118.271 120.400 -0.079 0.000 2.363 55 D HA -0.107 nan 4.640 nan 0.000 0.220 55 D C 0.042 176.115 176.300 -0.378 0.000 0.994 55 D CA 1.399 55.240 54.000 -0.266 0.000 0.890 55 D CB 0.159 40.702 40.800 -0.429 0.000 0.906 55 D HN -0.605 7.725 8.370 -0.033 0.021 0.530 56 Y N -1.797 118.487 120.300 -0.027 0.000 2.310 56 Y HA 0.234 nan 4.550 nan 0.000 0.326 56 Y C -0.727 175.172 175.900 -0.000 0.000 1.151 56 Y CA 0.273 58.368 58.100 -0.010 0.000 1.195 56 Y CB 1.175 39.604 38.460 -0.052 0.000 1.210 56 Y HN -0.903 7.384 8.280 0.103 0.055 0.483 57 I N 1.879 122.566 120.570 0.195 0.000 2.433 57 I HA 0.347 nan 4.170 nan 0.000 0.292 57 I C -1.680 174.559 176.117 0.203 0.000 1.001 57 I CA -0.786 60.586 61.300 0.121 0.000 1.119 57 I CB 2.536 40.593 38.000 0.096 0.000 1.289 57 I HN 0.260 8.520 8.210 0.257 0.105 0.438 58 V N 6.371 126.340 119.914 0.092 0.000 2.540 58 V HA 0.636 nan 4.120 nan 0.000 0.302 58 V C -1.503 174.673 176.094 0.137 0.000 1.035 58 V CA -1.564 60.833 62.300 0.161 0.000 0.873 58 V CB 1.928 33.795 31.823 0.073 0.000 0.992 58 V HN 0.356 8.556 8.190 0.015 0.000 0.428 59 Y N 5.085 125.554 120.300 0.281 0.000 2.409 59 Y HA 0.731 nan 4.550 nan 0.000 0.339 59 Y C -1.131 174.915 175.900 0.243 0.000 1.033 59 Y CA -1.783 56.490 58.100 0.288 0.000 1.094 59 Y CB 3.437 42.075 38.460 0.296 0.000 1.210 59 Y HN 0.673 9.276 8.280 0.538 0.000 0.456 60 L N 0.290 121.769 121.223 0.426 0.000 2.354 60 L HA 0.529 nan 4.340 nan 0.000 0.269 60 L C 0.021 177.062 176.870 0.286 0.000 1.005 60 L CA -0.974 54.044 54.840 0.297 0.000 0.819 60 L CB 2.803 45.019 42.059 0.262 0.000 1.311 60 L HN 0.020 8.532 8.230 0.470 0.000 0.423 61 G N -0.328 108.604 108.800 0.220 0.000 2.198 61 G HA2 -0.457 nan 3.960 nan 0.000 0.260 61 G HA3 -0.457 nan 3.960 nan 0.000 0.260 61 G C -1.642 173.373 174.900 0.192 0.000 1.025 61 G CA 0.441 45.647 45.100 0.175 0.000 0.769 61 G HN 0.476 8.884 8.290 0.197 0.000 0.507 62 R N -1.716 118.938 120.500 0.256 0.000 2.338 62 R HA 0.192 nan 4.340 nan 0.000 0.317 62 R C -0.792 175.687 176.300 0.299 0.000 0.968 62 R CA -1.046 55.199 56.100 0.241 0.000 0.849 62 R CB 1.057 31.501 30.300 0.239 0.000 1.128 62 R HN -0.535 7.889 8.270 0.303 0.027 0.448 63 S N 6.005 121.842 115.700 0.227 0.000 2.497 63 S HA 0.175 nan 4.470 nan 0.000 0.218 63 S C -1.045 173.767 174.600 0.353 0.000 1.023 63 S CA 1.156 59.496 58.200 0.233 0.000 0.913 63 S CB 1.801 65.069 63.200 0.112 0.000 0.800 63 S HN 0.837 9.242 8.310 0.159 0.000 0.505 64 R N -1.537 119.122 120.500 0.266 0.000 2.795 64 R HA 0.431 nan 4.340 nan 0.000 0.275 64 R C 0.676 176.917 176.300 -0.099 0.000 0.981 64 R CA -1.095 55.110 56.100 0.174 0.000 0.917 64 R CB 2.644 32.983 30.300 0.066 0.000 1.202 64 R HN -1.030 7.347 8.270 0.178 0.000 0.469 65 L N 2.066 123.105 121.223 -0.307 0.000 2.046 65 L HA -0.224 nan 4.340 nan 0.000 0.208 65 L C 0.084 176.863 176.870 -0.151 0.000 1.077 65 L CA 2.509 57.077 54.840 -0.454 0.000 0.747 65 L CB 0.633 42.450 42.059 -0.405 0.000 0.896 65 L HN 0.581 8.731 8.230 -0.133 0.000 0.432 66 N N -1.737 116.898 118.700 -0.109 0.000 2.599 66 N HA 0.199 nan 4.740 nan 0.000 0.309 66 N C -1.571 173.889 175.510 -0.083 0.000 1.743 66 N CA -0.004 52.992 53.050 -0.089 0.000 0.918 66 N CB 0.656 39.109 38.487 -0.057 0.000 1.339 66 N HN -0.039 8.637 8.380 -0.097 -0.354 0.493 67 S N -0.129 115.515 115.700 -0.093 0.000 2.536 67 S HA 0.145 nan 4.470 nan 0.000 0.271 67 S C -1.900 172.657 174.600 -0.071 0.000 1.134 67 S CA -0.709 57.453 58.200 -0.063 0.000 0.897 67 S CB 2.595 65.776 63.200 -0.033 0.000 1.094 67 S HN -0.628 7.612 8.310 -0.117 0.000 0.473 68 N N 3.357 122.029 118.700 -0.047 0.000 2.469 68 N HA 0.087 nan 4.740 nan 0.000 0.239 68 N C -0.818 174.696 175.510 0.006 0.000 1.053 68 N CA -0.036 53.000 53.050 -0.024 0.000 0.937 68 N CB 0.127 38.611 38.487 -0.004 0.000 1.163 68 N HN 0.196 8.553 8.380 -0.038 0.000 0.509 69 T N 5.233 119.801 114.554 0.023 0.000 2.888 69 T HA 0.050 nan 4.350 nan 0.000 0.301 69 T C 0.103 174.831 174.700 0.047 0.000 1.001 69 T CA 0.718 62.843 62.100 0.041 0.000 1.147 69 T CB 0.458 69.367 68.868 0.067 0.000 0.931 69 T HN -0.167 8.283 8.240 0.016 -0.200 0.541 70 Q N 4.699 124.520 119.800 0.036 0.000 2.255 70 Q HA -0.190 nan 4.340 nan 0.000 0.280 70 Q C 1.246 177.273 176.000 0.045 0.000 1.068 70 Q CA 0.734 56.558 55.803 0.034 0.000 0.911 70 Q CB -0.431 28.321 28.738 0.024 0.000 1.157 70 Q HN 0.384 8.672 8.270 0.029 0.000 0.380 71 G N 3.287 112.117 108.800 0.049 0.000 2.195 71 G HA2 -0.309 nan 3.960 nan 0.000 0.224 71 G HA3 -0.309 nan 3.960 nan 0.000 0.224 71 G C -0.503 174.448 174.900 0.084 0.000 0.990 71 G CA -0.543 44.593 45.100 0.058 0.000 0.639 71 G HN 0.379 8.695 8.290 0.043 0.000 0.514 72 E N 0.141 120.403 120.200 0.103 0.000 2.409 72 E HA 0.045 nan 4.350 nan 0.000 0.257 72 E C -0.869 175.809 176.600 0.131 0.000 1.150 72 E CA -0.509 55.987 56.400 0.160 0.000 0.942 72 E CB 0.862 30.689 29.700 0.212 0.000 0.979 72 E HN -0.397 7.965 8.360 0.090 0.053 0.447 73 M N -1.075 118.622 119.600 0.162 0.000 2.386 73 M HA 0.281 nan 4.480 nan 0.000 0.293 73 M C -1.918 174.316 176.300 -0.110 0.000 1.120 73 M CA -0.707 54.582 55.300 -0.019 0.000 0.909 73 M CB 4.062 36.672 32.600 0.016 0.000 1.661 73 M HN 0.174 8.619 8.290 0.258 0.000 0.452 74 K N 2.272 122.417 120.400 -0.426 0.000 2.159 74 K HA 0.742 nan 4.320 nan 0.000 0.266 74 K C -1.478 174.702 176.600 -0.699 0.000 0.975 74 K CA -0.754 55.191 56.287 -0.570 0.000 0.865 74 K CB 2.021 34.212 32.500 -0.516 0.000 1.087 74 K HN 0.131 8.130 8.250 -0.418 0.000 0.446 75 F N 2.836 122.620 119.950 -0.278 0.000 2.650 75 F HA 0.582 nan 4.527 nan 0.000 0.320 75 F C -1.103 174.605 175.800 -0.153 0.000 1.091 75 F CA -1.490 56.406 58.000 -0.172 0.000 0.962 75 F CB 4.102 43.025 39.000 -0.129 0.000 1.363 75 F HN 0.347 8.568 8.300 -0.133 0.000 0.482 76 E N -1.577 118.686 120.200 0.106 0.000 2.299 76 E HA 0.680 nan 4.350 nan 0.000 0.260 76 E C -1.600 175.004 176.600 0.007 0.000 0.944 76 E CA -1.719 54.699 56.400 0.031 0.000 0.815 76 E CB 4.064 33.762 29.700 -0.003 0.000 1.252 76 E HN 0.469 8.919 8.360 0.149 0.000 0.418 77 V N 0.500 120.402 119.914 -0.021 0.000 2.348 77 V HA 0.096 nan 4.120 nan 0.000 0.270 77 V C -0.934 175.104 176.094 -0.094 0.000 1.037 77 V CA -0.587 61.661 62.300 -0.087 0.000 0.872 77 V CB -1.158 30.599 31.823 -0.110 0.000 1.002 77 V HN 0.640 8.834 8.190 0.007 0.000 0.464 78 E N 8.283 128.400 120.200 -0.139 0.000 2.152 78 E HA -0.247 nan 4.350 nan 0.000 0.192 78 E C -0.470 176.056 176.600 -0.124 0.000 0.983 78 E CA 2.090 58.412 56.400 -0.130 0.000 0.818 78 E CB 1.239 30.837 29.700 -0.169 0.000 0.758 78 E HN 0.636 8.888 8.360 -0.180 0.000 0.467 79 N N -2.727 115.876 118.700 -0.162 0.000 2.455 79 N HA 0.081 nan 4.740 nan 0.000 0.285 79 N C -2.489 172.970 175.510 -0.085 0.000 1.080 79 N CA -0.018 52.977 53.050 -0.092 0.000 0.932 79 N CB 2.307 40.759 38.487 -0.058 0.000 1.610 79 N HN -0.734 7.513 8.380 -0.222 0.000 0.493 80 L N 5.589 126.777 121.223 -0.059 0.000 2.295 80 L HA 0.525 nan 4.340 nan 0.000 0.281 80 L C -1.173 175.693 176.870 -0.006 0.000 1.018 80 L CA -0.492 54.289 54.840 -0.098 0.000 0.841 80 L CB 1.388 43.344 42.059 -0.173 0.000 1.218 80 L HN 0.113 8.322 8.230 -0.036 0.000 0.424 81 I N 8.384 128.987 120.570 0.055 0.000 2.339 81 I HA 0.241 nan 4.170 nan 0.000 0.290 81 I C -1.532 174.671 176.117 0.142 0.000 0.994 81 I CA -0.733 60.626 61.300 0.099 0.000 1.191 81 I CB 1.315 39.373 38.000 0.098 0.000 1.343 81 I HN 0.942 9.193 8.210 0.067 0.000 0.458 82 L N 5.208 126.512 121.223 0.135 0.000 2.334 82 L HA 0.475 nan 4.340 nan 0.000 0.272 82 L C -1.401 175.598 176.870 0.215 0.000 1.020 82 L CA -2.071 52.861 54.840 0.153 0.000 0.812 82 L CB 1.991 44.100 42.059 0.083 0.000 1.264 82 L HN 0.327 8.620 8.230 0.106 0.000 0.439 83 H N 2.133 121.250 119.070 0.078 0.000 2.899 83 H HA -0.052 nan 4.556 nan 0.000 0.303 83 H C 1.236 176.629 175.328 0.109 0.000 1.042 83 H CA 0.666 56.719 56.048 0.009 0.000 1.479 83 H CB 1.409 30.976 29.762 -0.324 0.000 1.493 83 H HN -0.245 8.135 8.280 0.168 0.000 0.534 84 K N 7.474 127.931 120.400 0.096 0.000 2.442 84 K HA -0.225 nan 4.320 nan 0.000 0.198 84 K C -0.174 176.575 176.600 0.247 0.000 1.044 84 K CA 2.285 58.671 56.287 0.164 0.000 0.948 84 K CB -0.968 31.600 32.500 0.113 0.000 0.762 84 K HN 0.590 8.785 8.250 -0.092 0.000 0.472 85 D N -1.785 118.883 120.400 0.447 0.000 2.462 85 D HA 0.095 nan 4.640 nan 0.000 0.221 85 D C -1.234 175.194 176.300 0.213 0.000 1.173 85 D CA -0.383 53.802 54.000 0.307 0.000 0.831 85 D CB -0.257 40.723 40.800 0.300 0.000 1.001 85 D HN -0.446 8.379 8.370 0.854 0.058 0.499 86 Y N 1.556 121.940 120.300 0.139 0.000 2.497 86 Y HA -0.200 nan 4.550 nan 0.000 0.334 86 Y C -1.456 174.481 175.900 0.061 0.000 1.199 86 Y CA 0.936 59.076 58.100 0.067 0.000 1.425 86 Y CB 0.928 39.431 38.460 0.072 0.000 1.291 86 Y HN -0.511 7.963 8.280 0.424 0.061 0.562 87 S N 5.097 120.283 115.700 -0.856 0.000 2.570 87 S HA 0.293 nan 4.470 nan 0.000 0.270 87 S C -2.518 171.584 174.600 -0.829 0.000 1.149 87 S CA -1.320 56.512 58.200 -0.614 0.000 0.837 87 S CB 2.967 66.033 63.200 -0.224 0.000 1.124 87 S HN -0.052 7.675 8.310 -0.970 0.000 0.465 88 A N 0.938 123.434 122.820 -0.540 0.000 2.359 88 A HA 0.627 nan 4.320 nan 0.000 0.303 88 A C -1.543 175.785 177.584 -0.427 0.000 1.066 88 A CA -0.537 51.123 52.037 -0.628 0.000 0.730 88 A CB 1.993 20.641 19.000 -0.587 0.000 1.211 88 A HN 0.228 8.169 8.150 -0.349 0.000 0.439 89 D N 2.311 122.421 120.400 -0.483 0.000 2.589 89 D HA 0.327 nan 4.640 nan 0.000 0.268 89 D C 0.711 176.802 176.300 -0.348 0.000 1.182 89 D CA -0.707 53.098 54.000 -0.324 0.000 1.087 89 D CB 0.819 41.472 40.800 -0.245 0.000 1.186 89 D HN 0.348 8.315 8.370 -0.672 0.000 0.620 90 T N 0.575 114.978 114.554 -0.253 0.000 2.665 90 T HA -0.187 nan 4.350 nan 0.000 0.268 90 T C 0.702 175.253 174.700 -0.249 0.000 1.035 90 T CA 2.568 64.547 62.100 -0.201 0.000 1.151 90 T CB 0.010 68.797 68.868 -0.134 0.000 0.862 90 T HN 0.166 8.280 8.240 -0.210 0.000 0.438 91 L N -3.174 117.818 121.223 -0.385 0.000 2.641 91 L HA 0.218 nan 4.340 nan 0.000 0.207 91 L C -0.962 175.285 176.870 -1.038 0.000 1.049 91 L CA -0.171 54.389 54.840 -0.466 0.000 0.866 91 L CB 1.435 43.298 42.059 -0.326 0.000 1.264 91 L HN -0.468 7.509 8.230 -0.422 0.000 0.483 92 A N -2.290 119.641 122.820 -1.481 0.000 2.371 92 A HA -0.012 nan 4.320 nan 0.000 0.257 92 A C -1.643 175.111 177.584 -1.383 0.000 1.089 92 A CA -0.212 50.530 52.037 -2.158 0.000 0.794 92 A CB 1.509 19.656 19.000 -1.422 0.000 1.029 92 A HN -0.322 7.212 8.150 -1.028 0.000 0.488 93 H N 0.563 118.853 119.070 -1.300 0.000 2.529 93 H HA 0.638 nan 4.556 nan 0.000 0.348 93 H C -0.735 174.225 175.328 -0.614 0.000 1.079 93 H CA -1.816 53.805 56.048 -0.711 0.000 1.198 93 H CB 2.577 32.176 29.762 -0.272 0.000 1.521 93 H HN 0.223 7.677 8.280 -1.376 0.000 0.514 94 H N 2.966 121.870 119.070 -0.277 0.000 2.463 94 H HA 0.146 nan 4.556 nan 0.000 0.332 94 H C 0.044 175.294 175.328 -0.131 0.000 1.127 94 H CA -1.130 54.815 56.048 -0.172 0.000 1.238 94 H CB 2.055 31.683 29.762 -0.223 0.000 1.478 94 H HN 0.766 8.679 8.280 -0.612 0.000 0.499 95 N N 0.679 119.409 118.700 0.051 0.000 2.705 95 N HA -0.414 nan 4.740 nan 0.000 0.255 95 N C -1.226 174.224 175.510 -0.099 0.000 1.008 95 N CA 1.194 54.127 53.050 -0.194 0.000 0.742 95 N CB -0.999 37.203 38.487 -0.475 0.000 0.906 95 N HN 0.586 9.060 8.380 0.157 0.000 0.541 96 D N -0.678 119.717 120.400 -0.008 0.000 2.558 96 D HA 0.120 nan 4.640 nan 0.000 0.221 96 D C -1.904 174.329 176.300 -0.111 0.000 1.143 96 D CA -0.748 53.338 54.000 0.144 0.000 1.010 96 D CB -0.459 40.495 40.800 0.256 0.000 1.068 96 D HN 0.110 8.462 8.370 -0.029 0.000 0.511 97 I N 1.818 122.256 120.570 -0.220 0.000 2.775 97 I HA 0.538 nan 4.170 nan 0.000 0.295 97 I C -3.422 172.629 176.117 -0.110 0.000 1.287 97 I CA -1.289 59.851 61.300 -0.267 0.000 1.029 97 I CB 4.015 41.623 38.000 -0.653 0.000 1.282 97 I HN -0.586 7.494 8.210 -0.165 0.031 0.426 98 A N 5.249 128.119 122.820 0.082 0.000 2.587 98 A HA 0.957 nan 4.320 nan 0.000 0.293 98 A C -2.701 175.042 177.584 0.265 0.000 1.087 98 A CA -1.583 50.587 52.037 0.222 0.000 0.692 98 A CB 3.807 22.928 19.000 0.201 0.000 1.291 98 A HN 0.291 8.488 8.150 0.080 0.000 0.407 99 L N -0.944 120.435 121.223 0.261 0.000 2.362 99 L HA 0.839 nan 4.340 nan 0.000 0.275 99 L C -1.732 175.261 176.870 0.206 0.000 0.998 99 L CA -1.179 53.817 54.840 0.260 0.000 0.820 99 L CB 3.339 45.523 42.059 0.208 0.000 1.270 99 L HN 0.654 9.038 8.230 0.258 0.000 0.415 100 L N 2.506 123.826 121.223 0.161 0.000 2.343 100 L HA 0.526 nan 4.340 nan 0.000 0.278 100 L C -1.882 174.863 176.870 -0.207 0.000 0.996 100 L CA -0.762 54.033 54.840 -0.075 0.000 0.831 100 L CB 1.519 43.447 42.059 -0.218 0.000 1.232 100 L HN 0.960 9.323 8.230 0.221 0.000 0.413 101 K N 5.673 125.766 120.400 -0.512 0.000 2.276 101 K HA 0.431 nan 4.320 nan 0.000 0.285 101 K C -1.224 175.054 176.600 -0.536 0.000 1.062 101 K CA -0.595 55.096 56.287 -0.994 0.000 0.918 101 K CB 1.157 32.889 32.500 -1.280 0.000 1.055 101 K HN 0.556 8.586 8.250 -0.367 0.000 0.477 102 I N 1.891 122.169 120.570 -0.487 0.000 2.488 102 I HA 0.680 nan 4.170 nan 0.000 0.299 102 I C -1.315 174.682 176.117 -0.200 0.000 0.984 102 I CA -1.856 59.247 61.300 -0.328 0.000 1.250 102 I CB 1.112 38.809 38.000 -0.505 0.000 1.389 102 I HN 0.302 8.167 8.210 -0.576 0.000 0.488 103 R N 4.100 124.613 120.500 0.021 0.000 2.566 103 R HA 0.433 nan 4.340 nan 0.000 0.271 103 R C -1.305 175.134 176.300 0.231 0.000 1.071 103 R CA -1.063 55.103 56.100 0.111 0.000 0.915 103 R CB 4.388 34.679 30.300 -0.015 0.000 1.228 103 R HN 0.352 8.657 8.270 0.059 0.000 0.449 104 S N 4.491 120.293 115.700 0.171 0.000 2.681 104 S HA 0.269 nan 4.470 nan 0.000 0.270 104 S C 1.453 176.009 174.600 -0.073 0.000 1.209 104 S CA -1.452 56.692 58.200 -0.093 0.000 0.988 104 S CB 1.299 64.346 63.200 -0.255 0.000 1.006 104 S HN 0.659 9.077 8.310 0.179 0.000 0.558 105 K N 1.451 121.782 120.400 -0.116 0.000 2.281 105 K HA -0.275 nan 4.320 nan 0.000 0.203 105 K C 0.960 177.525 176.600 -0.058 0.000 1.046 105 K CA 3.035 59.275 56.287 -0.079 0.000 0.938 105 K CB -0.277 32.172 32.500 -0.086 0.000 0.737 105 K HN 0.511 8.656 8.250 -0.174 0.000 0.458 106 E N -3.633 116.530 120.200 -0.061 0.000 2.489 106 E HA 0.014 nan 4.350 nan 0.000 0.193 106 E C 0.041 176.626 176.600 -0.026 0.000 1.057 106 E CA -0.910 55.466 56.400 -0.041 0.000 0.866 106 E CB -0.116 29.559 29.700 -0.042 0.000 0.916 106 E HN -0.521 7.754 8.360 -0.083 0.035 0.500 107 G N -1.366 107.421 108.800 -0.021 0.000 2.132 107 G HA2 -0.377 nan 3.960 nan 0.000 0.234 107 G HA3 -0.377 nan 3.960 nan 0.000 0.234 107 G C -0.197 174.705 174.900 0.003 0.000 0.989 107 G CA 0.314 45.407 45.100 -0.011 0.000 0.676 107 G HN 0.052 8.120 8.290 -0.028 0.205 0.522 108 R N -1.278 119.237 120.500 0.025 0.000 2.758 108 R HA 0.368 nan 4.340 nan 0.000 0.265 108 R C -0.489 175.883 176.300 0.120 0.000 1.016 108 R CA -1.742 54.388 56.100 0.050 0.000 1.040 108 R CB 2.352 32.680 30.300 0.047 0.000 1.152 108 R HN -0.600 7.680 8.270 0.018 0.000 0.503 109 c N -0.986 117.664 118.600 0.084 0.000 2.517 109 c HA 0.541 nan 4.570 nan 0.000 0.357 109 c C 0.422 174.619 174.090 0.178 0.000 1.485 109 c CA -1.285 55.078 56.329 0.058 0.000 2.148 109 c CB 0.676 43.161 42.510 -0.041 0.000 2.019 109 c HN 0.275 8.534 8.230 0.049 0.000 0.576 110 A N 0.383 123.222 122.820 0.033 0.000 2.466 110 A HA -0.071 nan 4.320 nan 0.000 0.238 110 A C -1.973 175.701 177.584 0.150 0.000 1.074 110 A CA 1.168 53.300 52.037 0.158 0.000 0.774 110 A CB 0.563 19.534 19.000 -0.049 0.000 1.015 110 A HN 0.289 8.346 8.150 -0.155 0.000 0.498 111 Q N 1.784 121.692 119.800 0.179 0.000 2.413 111 Q HA 0.356 nan 4.340 nan 0.000 0.258 111 Q C -2.417 173.646 176.000 0.105 0.000 1.037 111 Q CA -3.569 52.303 55.803 0.116 0.000 0.764 111 Q CB 0.718 29.515 28.738 0.099 0.000 1.217 111 Q HN 0.220 8.642 8.270 0.254 0.000 0.490 112 P HA -0.123 nan 4.420 nan 0.000 0.261 112 P C -1.755 175.591 177.300 0.077 0.000 1.173 112 P CA 0.594 63.746 63.100 0.085 0.000 0.760 112 P CB 0.313 32.059 31.700 0.077 0.000 0.783 113 S N 5.606 121.353 115.700 0.079 0.000 2.790 113 S HA 0.221 nan 4.470 nan 0.000 0.292 113 S C 0.342 174.979 174.600 0.062 0.000 1.197 113 S CA -1.512 56.727 58.200 0.066 0.000 0.851 113 S CB 2.075 65.314 63.200 0.064 0.000 1.217 113 S HN 0.384 8.636 8.310 0.088 0.111 0.526 114 R N 0.164 120.694 120.500 0.051 0.000 2.127 114 R HA -0.173 nan 4.340 nan 0.000 0.238 114 R C 0.381 176.703 176.300 0.038 0.000 1.134 114 R CA 2.944 59.070 56.100 0.043 0.000 0.975 114 R CB 0.003 30.324 30.300 0.034 0.000 0.865 114 R HN 0.453 8.751 8.270 0.047 0.000 0.447 115 T N -6.865 107.714 114.554 0.043 0.000 3.092 115 T HA 0.144 nan 4.350 nan 0.000 0.258 115 T C -0.118 174.612 174.700 0.050 0.000 1.031 115 T CA -0.610 61.510 62.100 0.034 0.000 0.925 115 T CB 0.583 69.476 68.868 0.042 0.000 1.036 115 T HN -0.437 7.814 8.240 0.051 0.020 0.544 116 I N 3.175 123.789 120.570 0.073 0.000 2.503 116 I HA 0.203 nan 4.170 nan 0.000 0.282 116 I C -2.395 173.791 176.117 0.115 0.000 1.059 116 I CA -0.192 61.168 61.300 0.100 0.000 1.081 116 I CB 1.440 39.514 38.000 0.124 0.000 1.210 116 I HN -0.550 7.523 8.210 0.072 0.180 0.450 117 Q N 5.680 125.571 119.800 0.151 0.000 2.501 117 Q HA 0.434 nan 4.340 nan 0.000 0.288 117 Q C -1.818 174.351 176.000 0.282 0.000 1.051 117 Q CA -1.951 53.973 55.803 0.201 0.000 0.788 117 Q CB 4.778 33.657 28.738 0.235 0.000 1.469 117 Q HN 0.154 8.388 8.270 0.148 0.125 0.416 118 T N -4.360 110.331 114.554 0.228 0.000 2.902 118 T HA 0.725 nan 4.350 nan 0.000 0.280 118 T C -0.248 174.552 174.700 0.167 0.000 0.992 118 T CA -2.238 59.984 62.100 0.203 0.000 1.015 118 T CB 0.972 69.908 68.868 0.113 0.000 1.044 118 T HN -0.163 8.184 8.240 0.178 0.000 0.520 119 I N -3.616 116.968 120.570 0.024 0.000 2.603 119 I HA 0.579 nan 4.170 nan 0.000 0.300 119 I C -0.363 175.667 176.117 -0.145 0.000 1.017 119 I CA -2.550 58.602 61.300 -0.246 0.000 1.098 119 I CB 1.548 39.157 38.000 -0.653 0.000 1.279 119 I HN 0.146 8.394 8.210 0.064 0.000 0.437 120 C N 5.315 124.520 119.300 -0.159 0.000 2.536 120 C HA 0.202 nan 4.460 nan 0.000 0.396 120 C C -0.247 174.691 174.990 -0.087 0.000 1.279 120 C CA -0.622 58.340 59.018 -0.093 0.000 2.148 120 C CB 0.747 28.440 27.740 -0.078 0.000 2.584 120 C HN 0.505 8.605 8.230 -0.216 0.000 0.579 121 L N 3.613 124.807 121.223 -0.049 0.000 2.453 121 L HA 0.285 nan 4.340 nan 0.000 0.261 121 L C -0.486 176.364 176.870 -0.034 0.000 1.179 121 L CA -2.464 52.357 54.840 -0.031 0.000 0.813 121 L CB -0.808 41.245 42.059 -0.010 0.000 1.110 121 L HN 0.285 8.493 8.230 -0.037 0.000 0.466 122 P HA 0.234 nan 4.420 nan 0.000 0.277 122 P C -1.831 175.453 177.300 -0.026 0.000 1.271 122 P CA -0.625 62.460 63.100 -0.025 0.000 0.795 122 P CB 0.849 32.541 31.700 -0.013 0.000 1.101 123 S N -0.944 114.739 115.700 -0.028 0.000 2.638 123 S HA 0.138 nan 4.470 nan 0.000 0.298 123 S C 0.034 174.591 174.600 -0.071 0.000 1.111 123 S CA -1.589 56.589 58.200 -0.036 0.000 1.027 123 S CB 2.024 65.216 63.200 -0.013 0.000 1.064 123 S HN 0.085 8.381 8.310 -0.023 0.000 0.525 124 M N 3.201 122.726 119.600 -0.124 0.000 2.261 124 M HA -0.198 nan 4.480 nan 0.000 0.350 124 M C -0.466 175.697 176.300 -0.227 0.000 1.343 124 M CA 1.095 56.186 55.300 -0.348 0.000 1.003 124 M CB -0.542 31.817 32.600 -0.401 0.000 1.848 124 M HN 0.346 8.583 8.290 -0.089 0.000 0.456 125 Y N -0.625 119.685 120.300 0.016 0.000 3.305 125 Y HA -0.440 nan 4.550 nan 0.000 0.212 125 Y C -0.438 175.467 175.900 0.008 0.000 1.248 125 Y CA 0.376 58.483 58.100 0.013 0.000 1.359 125 Y CB -2.335 36.130 38.460 0.008 0.000 1.407 125 Y HN 0.437 8.333 8.280 -0.641 0.000 0.572 126 N N 0.231 118.973 118.700 0.071 0.000 2.716 126 N HA 0.128 nan 4.740 nan 0.000 0.245 126 N C -2.212 173.310 175.510 0.020 0.000 1.495 126 N CA -0.270 52.809 53.050 0.049 0.000 0.759 126 N CB 1.530 40.039 38.487 0.037 0.000 1.261 126 N HN -0.251 8.137 8.380 0.014 0.000 0.515 127 D N 1.223 121.639 120.400 0.026 0.000 2.198 127 D HA 0.432 nan 4.640 nan 0.000 0.247 127 D C -1.409 174.893 176.300 0.003 0.000 1.010 127 D CA -2.028 51.980 54.000 0.014 0.000 0.880 127 D CB 1.086 41.903 40.800 0.029 0.000 1.209 127 D HN -0.363 8.032 8.370 0.042 0.000 0.451 128 P HA 0.016 nan 4.420 nan 0.000 0.269 128 P C -1.353 175.931 177.300 -0.028 0.000 1.209 128 P CA 0.055 63.138 63.100 -0.028 0.000 0.776 128 P CB 0.949 32.628 31.700 -0.036 0.000 0.876 129 Q N 0.583 120.339 119.800 -0.073 0.000 2.421 129 Q HA -0.011 nan 4.340 nan 0.000 0.255 129 Q C -0.254 175.681 176.000 -0.109 0.000 1.013 129 Q CA -0.550 55.170 55.803 -0.138 0.000 0.895 129 Q CB 0.525 29.099 28.738 -0.273 0.000 1.271 129 Q HN 0.281 8.500 8.270 -0.085 0.000 0.460 130 F N -2.335 117.613 119.950 -0.004 0.000 2.595 130 F HA -0.208 nan 4.527 nan 0.000 0.359 130 F C 0.350 176.138 175.800 -0.020 0.000 1.147 130 F CA -0.190 57.804 58.000 -0.010 0.000 1.341 130 F CB -0.407 38.590 39.000 -0.005 0.000 1.104 130 F HN -0.060 8.199 8.300 -0.067 0.000 0.603 131 G N 1.735 110.700 108.800 0.274 0.000 2.213 131 G HA2 -0.416 nan 3.960 nan 0.000 0.236 131 G HA3 -0.416 nan 3.960 nan 0.000 0.236 131 G C -1.040 173.875 174.900 0.025 0.000 0.991 131 G CA 0.024 45.214 45.100 0.151 0.000 0.629 131 G HN 0.427 8.751 8.290 0.253 0.118 0.517 132 T N 4.626 119.177 114.554 -0.004 0.000 2.870 132 T HA -0.006 nan 4.350 nan 0.000 0.300 132 T C -0.431 174.250 174.700 -0.032 0.000 0.989 132 T CA 1.142 63.223 62.100 -0.032 0.000 1.139 132 T CB 0.433 69.275 68.868 -0.043 0.000 0.920 132 T HN -0.548 7.620 8.240 0.008 0.077 0.537 133 S N 4.828 120.505 115.700 -0.038 0.000 2.523 133 S HA 0.606 nan 4.470 nan 0.000 0.275 133 S C -0.575 173.995 174.600 -0.051 0.000 1.281 133 S CA 0.658 58.832 58.200 -0.044 0.000 1.050 133 S CB 0.701 63.877 63.200 -0.040 0.000 0.937 133 S HN 0.205 8.493 8.310 -0.037 0.000 0.492 134 c N 3.526 122.087 118.600 -0.064 0.000 3.154 134 c HA 0.816 nan 4.570 nan 0.000 0.312 134 c C -1.688 172.363 174.090 -0.065 0.000 1.349 134 c CA -1.655 54.631 56.329 -0.071 0.000 1.518 134 c CB 4.562 47.007 42.510 -0.109 0.000 1.934 134 c HN 0.853 9.041 8.230 -0.070 0.000 0.462 135 E N -0.744 119.429 120.200 -0.044 0.000 2.244 135 E HA 0.935 nan 4.350 nan 0.000 0.266 135 E C -1.579 175.013 176.600 -0.014 0.000 0.914 135 E CA -1.820 54.566 56.400 -0.024 0.000 0.794 135 E CB 2.471 32.177 29.700 0.010 0.000 1.210 135 E HN 0.544 8.882 8.360 -0.036 0.000 0.414 136 I N -5.205 115.355 120.570 -0.017 0.000 2.785 136 I HA 0.836 nan 4.170 nan 0.000 0.302 136 I C -1.509 174.576 176.117 -0.052 0.000 1.069 136 I CA -2.070 59.236 61.300 0.009 0.000 1.045 136 I CB 3.158 41.187 38.000 0.048 0.000 1.236 136 I HN 0.283 8.473 8.210 -0.033 0.000 0.429 137 T N 3.294 117.796 114.554 -0.087 0.000 2.916 137 T HA 0.687 nan 4.350 nan 0.000 0.305 137 T C -1.033 173.411 174.700 -0.427 0.000 1.119 137 T CA -0.926 60.985 62.100 -0.316 0.000 1.008 137 T CB 3.033 71.625 68.868 -0.460 0.000 1.129 137 T HN -0.007 8.238 8.240 0.007 0.000 0.480 138 G N 0.820 109.267 108.800 -0.588 0.000 2.338 138 G HA2 0.363 nan 3.960 nan 0.000 0.295 138 G HA3 0.363 nan 3.960 nan 0.000 0.295 138 G C -2.229 172.379 174.900 -0.486 0.000 1.461 138 G CA 0.439 45.271 45.100 -0.446 0.000 0.817 138 G HN 0.131 8.063 8.290 -0.597 0.000 0.556 139 F N 0.655 120.466 119.950 -0.232 0.000 2.660 139 F HA 0.239 nan 4.527 nan 0.000 0.297 139 F C 0.194 175.688 175.800 -0.510 0.000 1.132 139 F CA -1.198 56.580 58.000 -0.370 0.000 1.372 139 F CB -0.085 38.531 39.000 -0.639 0.000 1.003 139 F HN 0.522 8.855 8.300 0.055 0.000 0.524 140 G N -0.215 108.392 108.800 -0.322 0.000 2.634 140 G HA2 0.013 nan 3.960 nan 0.000 0.255 140 G HA3 0.013 nan 3.960 nan 0.000 0.255 140 G C -0.729 173.996 174.900 -0.291 0.000 1.205 140 G CA -0.598 44.203 45.100 -0.499 0.000 0.884 140 G HN -0.425 7.895 8.290 -0.223 -0.164 0.549 141 K N 0.583 120.867 120.400 -0.195 0.000 2.550 141 K HA -0.289 nan 4.320 nan 0.000 0.280 141 K C 0.682 177.283 176.600 0.001 0.000 0.987 141 K CA 1.627 57.934 56.287 0.033 0.000 1.048 141 K CB -0.005 32.566 32.500 0.118 0.000 0.879 141 K HN -0.381 7.705 8.250 -0.273 0.000 0.491 142 E N 0.577 120.793 120.200 0.027 0.000 2.318 142 E HA -0.063 nan 4.350 nan 0.000 0.193 142 E C -0.566 176.043 176.600 0.014 0.000 0.998 142 E CA 1.424 57.822 56.400 -0.004 0.000 0.859 142 E CB 1.124 30.830 29.700 0.011 0.000 0.812 142 E HN 0.261 8.660 8.360 0.065 0.000 0.492 143 N N -3.369 115.357 118.700 0.043 0.000 2.396 143 N HA 0.174 nan 4.740 nan 0.000 0.275 143 N C 0.563 176.115 175.510 0.070 0.000 1.218 143 N CA -0.461 52.619 53.050 0.050 0.000 0.812 143 N CB 3.339 41.858 38.487 0.052 0.000 1.592 143 N HN -0.930 7.531 8.380 0.060 -0.044 0.480 144 S N 1.629 117.369 115.700 0.066 0.000 2.399 144 S HA -0.265 nan 4.470 nan 0.000 0.231 144 S C 1.088 175.743 174.600 0.092 0.000 1.022 144 S CA 4.009 62.255 58.200 0.077 0.000 0.983 144 S CB 0.110 63.347 63.200 0.062 0.000 0.803 144 S HN 0.671 9.014 8.310 0.055 0.000 0.480 145 T N -6.325 108.281 114.554 0.086 0.000 3.148 145 T HA 0.027 nan 4.350 nan 0.000 0.253 145 T C 0.106 174.889 174.700 0.138 0.000 1.134 145 T CA -0.677 61.481 62.100 0.098 0.000 1.051 145 T CB -0.553 68.362 68.868 0.078 0.000 0.959 145 T HN -0.364 7.898 8.240 0.074 0.022 0.525 146 D N 3.160 123.641 120.400 0.136 0.000 2.345 146 D HA 0.083 nan 4.640 nan 0.000 0.247 146 D C -0.198 176.221 176.300 0.199 0.000 1.108 146 D CA 0.299 54.386 54.000 0.145 0.000 0.894 146 D CB 1.305 42.163 40.800 0.096 0.000 1.203 146 D HN -0.494 7.775 8.370 0.115 0.170 0.430 147 Y N -0.475 119.858 120.300 0.055 0.000 2.442 147 Y HA 0.132 nan 4.550 nan 0.000 0.250 147 Y C -1.226 174.659 175.900 -0.024 0.000 1.113 147 Y CA -0.024 58.090 58.100 0.025 0.000 1.273 147 Y CB 0.441 38.904 38.460 0.004 0.000 1.138 147 Y HN -0.090 8.307 8.280 0.195 0.000 0.522 148 L N -0.705 120.237 121.223 -0.468 0.000 2.334 148 L HA 0.234 nan 4.340 nan 0.000 0.270 148 L C -1.069 175.786 176.870 -0.026 0.000 1.018 148 L CA -1.216 53.393 54.840 -0.386 0.000 0.811 148 L CB 1.410 43.181 42.059 -0.481 0.000 1.271 148 L HN -0.862 7.075 8.230 -0.488 0.000 0.443 149 Y N -0.477 119.777 120.300 -0.077 0.000 2.403 149 Y HA 0.267 nan 4.550 nan 0.000 0.323 149 Y C -1.309 174.586 175.900 -0.008 0.000 1.226 149 Y CA -3.272 54.812 58.100 -0.026 0.000 1.235 149 Y CB 0.884 39.321 38.460 -0.037 0.000 1.248 149 Y HN -0.069 8.150 8.280 -0.101 0.000 0.489 150 P HA -0.029 nan 4.420 nan 0.000 0.271 150 P C -1.283 176.145 177.300 0.213 0.000 1.218 150 P CA -0.165 63.063 63.100 0.212 0.000 0.780 150 P CB 1.150 33.014 31.700 0.273 0.000 0.901 151 E N 1.864 122.146 120.200 0.138 0.000 2.152 151 E HA -0.291 nan 4.350 nan 0.000 0.192 151 E C -1.038 175.669 176.600 0.180 0.000 0.983 151 E CA 2.262 58.711 56.400 0.081 0.000 0.818 151 E CB 0.207 29.910 29.700 0.004 0.000 0.758 151 E HN 0.448 8.872 8.360 0.107 0.000 0.467 152 Q N -2.005 117.925 119.800 0.216 0.000 2.256 152 Q HA 0.240 nan 4.340 nan 0.000 0.257 152 Q C -0.639 175.576 176.000 0.358 0.000 0.936 152 Q CA -1.595 54.366 55.803 0.263 0.000 0.903 152 Q CB 1.779 30.518 28.738 0.002 0.000 1.263 152 Q HN -0.818 7.563 8.270 0.184 0.000 0.440 153 L N 7.180 128.478 121.223 0.125 0.000 2.514 153 L HA -0.022 nan 4.340 nan 0.000 0.280 153 L C -2.096 174.630 176.870 -0.239 0.000 1.223 153 L CA 1.466 55.998 54.840 -0.513 0.000 0.864 153 L CB 1.067 42.709 42.059 -0.695 0.000 1.118 153 L HN 0.100 8.470 8.230 0.234 0.000 0.494 154 K N 2.870 123.034 120.400 -0.394 0.000 2.395 154 K HA 0.930 nan 4.320 nan 0.000 0.245 154 K C -1.762 174.631 176.600 -0.345 0.000 1.017 154 K CA -1.511 54.574 56.287 -0.338 0.000 0.852 154 K CB 3.457 35.720 32.500 -0.394 0.000 1.311 154 K HN -0.225 7.685 8.250 -0.567 0.000 0.452 155 M N -3.667 115.772 119.600 -0.268 0.000 2.644 155 M HA 0.748 nan 4.480 nan 0.000 0.273 155 M C -2.217 173.988 176.300 -0.158 0.000 1.253 155 M CA -1.042 54.133 55.300 -0.208 0.000 0.852 155 M CB 4.163 36.656 32.600 -0.178 0.000 1.708 155 M HN 0.117 8.248 8.290 -0.266 0.000 0.471 156 T N -0.243 114.243 114.554 -0.113 0.000 2.739 156 T HA 0.444 nan 4.350 nan 0.000 0.303 156 T C -2.806 171.857 174.700 -0.062 0.000 1.389 156 T CA -0.831 61.216 62.100 -0.088 0.000 1.001 156 T CB 3.427 72.245 68.868 -0.084 0.000 1.436 156 T HN 0.128 8.307 8.240 -0.102 0.000 0.500 157 V N 2.824 122.704 119.914 -0.057 0.000 2.540 157 V HA 0.778 nan 4.120 nan 0.000 0.302 157 V C -1.122 174.939 176.094 -0.055 0.000 1.035 157 V CA -1.319 60.950 62.300 -0.052 0.000 0.873 157 V CB 2.249 34.044 31.823 -0.047 0.000 0.992 157 V HN 0.104 8.258 8.190 -0.061 0.000 0.428 158 V N 1.427 121.307 119.914 -0.058 0.000 3.167 158 V HA 0.824 nan 4.120 nan 0.000 0.310 158 V C -2.215 173.840 176.094 -0.065 0.000 1.207 158 V CA -2.903 59.361 62.300 -0.061 0.000 1.059 158 V CB 3.798 35.601 31.823 -0.033 0.000 1.079 158 V HN 0.750 8.903 8.190 -0.062 0.000 0.446 159 K N -1.741 118.621 120.400 -0.063 0.000 2.318 159 K HA 0.780 nan 4.320 nan 0.000 0.249 159 K C -0.471 176.121 176.600 -0.014 0.000 0.942 159 K CA -1.927 54.335 56.287 -0.042 0.000 0.808 159 K CB 3.438 35.916 32.500 -0.035 0.000 1.189 159 K HN 0.139 8.236 8.250 -0.075 0.108 0.428 160 L N 1.198 122.425 121.223 0.007 0.000 2.453 160 L HA 0.225 nan 4.340 nan 0.000 0.272 160 L C -0.354 176.575 176.870 0.097 0.000 1.182 160 L CA 0.390 55.257 54.840 0.046 0.000 0.858 160 L CB 0.094 42.182 42.059 0.048 0.000 1.120 160 L HN 0.099 8.329 8.230 -0.001 0.000 0.474 161 I N 2.644 123.268 120.570 0.091 0.000 2.474 161 I HA 0.233 nan 4.170 nan 0.000 0.294 161 I C -0.949 175.202 176.117 0.057 0.000 1.005 161 I CA -1.310 60.018 61.300 0.048 0.000 1.113 161 I CB 2.450 40.476 38.000 0.044 0.000 1.289 161 I HN 0.671 8.830 8.210 0.093 0.107 0.436 162 S N 6.534 122.213 115.700 -0.034 0.000 2.576 162 S HA -0.097 nan 4.470 nan 0.000 0.272 162 S C 1.034 175.659 174.600 0.043 0.000 1.352 162 S CA -0.356 57.857 58.200 0.021 0.000 1.021 162 S CB 1.359 64.473 63.200 -0.143 0.000 0.887 162 S HN 0.329 8.524 8.310 -0.191 0.000 0.542 163 H N 4.995 124.077 119.070 0.020 0.000 2.353 163 H HA -0.203 nan 4.556 nan 0.000 0.300 163 H C 1.875 177.202 175.328 -0.002 0.000 1.090 163 H CA 4.010 60.075 56.048 0.029 0.000 1.327 163 H CB 0.226 30.016 29.762 0.047 0.000 1.383 163 H HN 0.706 9.124 8.280 0.230 0.000 0.508 164 R N -1.758 118.684 120.500 -0.096 0.000 2.115 164 R HA -0.209 nan 4.340 nan 0.000 0.230 164 R C 1.379 177.549 176.300 -0.217 0.000 1.111 164 R CA 2.273 58.268 56.100 -0.175 0.000 0.976 164 R CB -0.864 29.386 30.300 -0.084 0.000 0.870 164 R HN 0.049 8.333 8.270 0.024 0.000 0.445 165 E N -1.664 118.387 120.200 -0.247 0.000 2.107 165 E HA -0.170 nan 4.350 nan 0.000 0.191 165 E C 2.393 178.725 176.600 -0.446 0.000 0.982 165 E CA 2.251 58.430 56.400 -0.368 0.000 0.809 165 E CB 0.607 30.060 29.700 -0.411 0.000 0.756 165 E HN -0.590 7.642 8.360 -0.215 0.000 0.459 166 c N -0.042 118.407 118.600 -0.252 0.000 2.448 166 c HA -0.084 nan 4.570 nan 0.000 0.280 166 c C 1.229 175.312 174.090 -0.013 0.000 1.398 166 c CA 2.388 58.667 56.329 -0.084 0.000 1.774 166 c CB -1.316 41.247 42.510 0.087 0.000 1.888 166 c HN -0.106 7.931 8.230 -0.188 0.080 0.519 167 Q N -1.918 117.797 119.800 -0.141 0.000 2.403 167 Q HA -0.032 nan 4.340 nan 0.000 0.203 167 Q C -0.203 175.775 176.000 -0.037 0.000 0.932 167 Q CA 0.148 55.896 55.803 -0.093 0.000 0.945 167 Q CB 0.196 28.790 28.738 -0.241 0.000 1.045 167 Q HN -0.435 7.552 8.270 -0.236 0.141 0.511 168 Q N 0.383 120.147 119.800 -0.059 0.000 2.432 168 Q HA 0.051 nan 4.340 nan 0.000 0.264 168 Q C -0.438 175.616 176.000 0.091 0.000 1.035 168 Q CA -1.256 54.545 55.803 -0.003 0.000 0.908 168 Q CB -0.949 27.760 28.738 -0.048 0.000 1.280 168 Q HN -0.659 7.353 8.270 -0.142 0.173 0.455 169 P HA -0.199 nan 4.420 nan 0.000 0.216 169 P C -0.500 176.801 177.300 0.002 0.000 1.153 169 P CA 2.729 65.849 63.100 0.034 0.000 0.858 169 P CB -0.002 31.696 31.700 -0.003 0.000 0.789 170 H N -4.828 114.285 119.070 0.071 0.000 2.559 170 H HA -0.015 nan 4.556 nan 0.000 0.273 170 H C 0.854 176.123 175.328 -0.097 0.000 1.000 170 H CA 2.247 58.296 56.048 0.002 0.000 1.195 170 H CB -0.129 29.629 29.762 -0.007 0.000 1.368 170 H HN 0.342 8.848 8.280 0.376 0.000 0.592 171 Y N -0.506 119.739 120.300 -0.092 0.000 2.858 171 Y HA -0.125 nan 4.550 nan 0.000 0.196 171 Y C 1.205 176.892 175.900 -0.355 0.000 0.925 171 Y CA 1.707 59.620 58.100 -0.313 0.000 1.172 171 Y CB 1.223 39.547 38.460 -0.227 0.000 1.050 171 Y HN -0.614 7.707 8.280 0.347 0.166 0.460 172 Y N -3.905 116.541 120.300 0.244 0.000 2.588 172 Y HA 0.115 nan 4.550 nan 0.000 0.247 172 Y C 0.461 176.443 175.900 0.136 0.000 1.157 172 Y CA -1.343 56.871 58.100 0.189 0.000 1.215 172 Y CB 0.384 39.002 38.460 0.264 0.000 1.245 172 Y HN -0.073 8.339 8.280 0.220 0.000 0.534 173 G N 1.309 110.231 108.800 0.203 0.000 2.602 173 G HA2 -0.517 nan 3.960 nan 0.000 0.306 173 G HA3 -0.517 nan 3.960 nan 0.000 0.306 173 G C 0.451 175.421 174.900 0.116 0.000 1.301 173 G CA 1.077 46.247 45.100 0.118 0.000 0.974 173 G HN -0.385 8.009 8.290 0.174 0.000 0.547 174 S N 3.615 119.371 115.700 0.093 0.000 2.607 174 S HA -0.065 nan 4.470 nan 0.000 0.224 174 S C 0.605 175.284 174.600 0.131 0.000 0.969 174 S CA 1.310 59.568 58.200 0.098 0.000 0.927 174 S CB -0.140 63.100 63.200 0.066 0.000 0.772 174 S HN 0.205 8.561 8.310 0.076 0.000 0.533 175 E N 0.203 120.498 120.200 0.158 0.000 2.274 175 E HA -0.155 nan 4.350 nan 0.000 0.194 175 E C -0.708 176.033 176.600 0.235 0.000 0.996 175 E CA 1.400 57.884 56.400 0.140 0.000 0.840 175 E CB 0.595 30.356 29.700 0.102 0.000 0.772 175 E HN -0.412 7.967 8.360 0.174 0.086 0.491 176 V N -1.259 118.854 119.914 0.332 0.000 2.472 176 V HA 0.227 nan 4.120 nan 0.000 0.290 176 V C -0.729 175.590 176.094 0.376 0.000 1.037 176 V CA -1.711 60.829 62.300 0.400 0.000 0.908 176 V CB 1.148 33.199 31.823 0.380 0.000 0.985 176 V HN -0.794 7.552 8.190 0.303 0.026 0.454 177 T N 4.157 118.914 114.554 0.338 0.000 2.919 177 T HA 0.444 nan 4.350 nan 0.000 0.282 177 T C 0.889 175.617 174.700 0.047 0.000 1.020 177 T CA -0.904 61.350 62.100 0.257 0.000 0.994 177 T CB 2.536 71.495 68.868 0.152 0.000 1.180 177 T HN -0.233 8.199 8.240 0.319 0.000 0.566 178 T N -4.033 110.389 114.554 -0.219 0.000 3.098 178 T HA -0.062 nan 4.350 nan 0.000 0.266 178 T C 1.484 176.059 174.700 -0.208 0.000 1.145 178 T CA 2.670 64.525 62.100 -0.409 0.000 1.092 178 T CB -0.874 67.784 68.868 -0.349 0.000 0.908 178 T HN 0.469 8.630 8.240 -0.131 0.000 0.526 179 K N 1.068 121.391 120.400 -0.128 0.000 2.417 179 K HA 0.178 nan 4.320 nan 0.000 0.196 179 K C -1.068 175.592 176.600 0.099 0.000 1.023 179 K CA -0.051 56.175 56.287 -0.102 0.000 1.122 179 K CB 0.370 32.758 32.500 -0.186 0.000 0.850 179 K HN -0.614 7.524 8.250 -0.076 0.067 0.521 180 M N -1.823 117.841 119.600 0.106 0.000 2.662 180 M HA 0.561 nan 4.480 nan 0.000 0.310 180 M C -1.007 175.375 176.300 0.137 0.000 1.204 180 M CA -0.886 54.505 55.300 0.151 0.000 0.891 180 M CB 3.850 36.559 32.600 0.183 0.000 1.732 180 M HN -0.652 7.604 8.290 0.064 0.073 0.467 181 L N -0.739 120.570 121.223 0.144 0.000 2.386 181 L HA 0.619 nan 4.340 nan 0.000 0.271 181 L C -1.373 175.607 176.870 0.184 0.000 0.993 181 L CA -1.439 53.493 54.840 0.153 0.000 0.819 181 L CB 3.757 45.895 42.059 0.131 0.000 1.294 181 L HN 0.789 9.000 8.230 0.149 0.108 0.414 182 c N 2.005 120.707 118.600 0.170 0.000 2.366 182 c HA 0.916 nan 4.570 nan 0.000 0.345 182 c C -1.403 172.798 174.090 0.185 0.000 1.209 182 c CA -1.334 55.109 56.329 0.191 0.000 2.050 182 c CB 1.177 43.800 42.510 0.190 0.000 2.359 182 c HN 0.703 9.028 8.230 0.158 0.000 0.527 183 A N 1.865 124.826 122.820 0.234 0.000 2.547 183 A HA 0.936 nan 4.320 nan 0.000 0.297 183 A C -3.092 174.587 177.584 0.157 0.000 1.056 183 A CA -0.471 51.649 52.037 0.139 0.000 0.688 183 A CB 3.163 22.165 19.000 0.002 0.000 1.282 183 A HN 0.612 8.944 8.150 0.303 0.000 0.400 184 A N 0.551 123.399 122.820 0.045 0.000 2.511 184 A HA 0.597 nan 4.320 nan 0.000 0.293 184 A C -2.703 174.770 177.584 -0.184 0.000 1.098 184 A CA -0.064 51.962 52.037 -0.019 0.000 0.643 184 A CB 3.249 22.268 19.000 0.031 0.000 1.302 184 A HN 0.769 8.919 8.150 0.001 0.000 0.446 185 D N -1.223 119.005 120.400 -0.286 0.000 2.274 185 D HA 0.532 nan 4.640 nan 0.000 0.239 185 D C -0.170 175.701 176.300 -0.716 0.000 1.104 185 D CA -3.697 50.093 54.000 -0.349 0.000 0.840 185 D CB 1.349 42.023 40.800 -0.209 0.000 1.100 185 D HN 0.419 8.661 8.370 -0.212 0.000 0.477 186 P HA -0.202 nan 4.420 nan 0.000 0.219 186 P C -0.144 176.756 177.300 -0.667 0.000 1.146 186 P CA 1.744 64.482 63.100 -0.604 0.000 0.808 186 P CB 0.399 31.930 31.700 -0.280 0.000 0.779 187 Q N -6.085 113.453 119.800 -0.436 0.000 2.360 187 Q HA -0.041 nan 4.340 nan 0.000 0.202 187 Q C -0.214 175.747 176.000 -0.065 0.000 0.915 187 Q CA -1.054 54.630 55.803 -0.197 0.000 0.943 187 Q CB -0.137 28.553 28.738 -0.079 0.000 1.064 187 Q HN -0.404 7.971 8.270 -0.354 -0.317 0.511 188 W N -3.957 117.337 121.300 -0.011 0.000 5.950 188 W HA -0.352 nan 4.660 nan 0.000 0.383 188 W C -0.400 176.109 176.519 -0.016 0.000 1.418 188 W CA 0.638 57.974 57.345 -0.017 0.000 0.994 188 W CB -2.550 26.892 29.460 -0.030 0.000 2.552 188 W HN -0.223 7.279 8.180 -0.779 0.210 1.551 189 K N -5.188 115.265 120.400 0.089 0.000 2.335 189 K HA 0.163 nan 4.320 nan 0.000 0.195 189 K C 0.332 176.951 176.600 0.032 0.000 1.058 189 K CA 0.078 56.401 56.287 0.059 0.000 0.988 189 K CB 0.738 33.250 32.500 0.020 0.000 0.880 189 K HN -0.087 8.470 8.250 0.006 -0.303 0.513 190 T N 1.039 115.601 114.554 0.014 0.000 2.907 190 T HA 0.257 nan 4.350 nan 0.000 0.292 190 T C -2.742 171.970 174.700 0.020 0.000 1.043 190 T CA -0.892 61.206 62.100 -0.003 0.000 1.003 190 T CB 2.105 70.951 68.868 -0.037 0.000 1.084 190 T HN -0.550 7.882 8.240 0.001 -0.192 0.483 191 D N 1.981 122.392 120.400 0.018 0.000 2.913 191 D HA 0.196 nan 4.640 nan 0.000 0.293 191 D C -2.138 174.182 176.300 0.033 0.000 1.238 191 D CA -0.445 53.585 54.000 0.050 0.000 0.738 191 D CB 2.568 43.423 40.800 0.091 0.000 1.254 191 D HN -0.229 8.138 8.370 -0.005 0.000 0.429 192 S N -1.318 114.417 115.700 0.057 0.000 2.669 192 S HA 0.631 nan 4.470 nan 0.000 0.270 192 S C -1.196 173.413 174.600 0.015 0.000 1.225 192 S CA -0.929 57.290 58.200 0.032 0.000 0.991 192 S CB 1.410 64.653 63.200 0.070 0.000 0.987 192 S HN 0.299 8.665 8.310 0.093 0.000 0.552 193 c N -1.131 117.467 118.600 -0.002 0.000 3.336 193 c HA 0.349 nan 4.570 nan 0.000 0.339 193 c C -1.408 172.686 174.090 0.008 0.000 1.468 193 c CA -1.112 55.223 56.329 0.010 0.000 1.287 193 c CB 3.524 46.042 42.510 0.013 0.000 1.682 193 c HN 0.251 8.781 8.230 -0.016 -0.310 0.451 194 Q N 1.726 121.555 119.800 0.048 0.000 2.304 194 Q HA -0.315 nan 4.340 nan 0.000 0.315 194 Q C 0.483 176.486 176.000 0.006 0.000 1.075 194 Q CA 2.159 58.015 55.803 0.089 0.000 0.988 194 Q CB 0.477 29.311 28.738 0.160 0.000 1.146 194 Q HN 0.742 9.050 8.270 0.063 0.000 0.383 195 G N 6.395 115.208 108.800 0.022 0.000 2.284 195 G HA2 -0.347 nan 3.960 nan 0.000 0.216 195 G HA3 -0.347 nan 3.960 nan 0.000 0.216 195 G C 0.298 175.186 174.900 -0.020 0.000 1.009 195 G CA 0.640 45.633 45.100 -0.178 0.000 0.625 195 G HN 0.776 9.131 8.290 0.109 0.000 0.501 196 D N 1.199 121.595 120.400 -0.006 0.000 2.354 196 D HA 0.059 nan 4.640 nan 0.000 0.209 196 D C 0.230 176.602 176.300 0.120 0.000 1.015 196 D CA 1.109 55.152 54.000 0.071 0.000 0.867 196 D CB 0.542 41.355 40.800 0.022 0.000 0.933 196 D HN 0.173 8.440 8.370 -0.029 0.086 0.520 197 S N -0.865 114.888 115.700 0.088 0.000 2.561 197 S HA -0.395 nan 4.470 nan 0.000 0.294 197 S C 0.893 175.506 174.600 0.022 0.000 1.294 197 S CA 2.345 60.586 58.200 0.068 0.000 1.055 197 S CB 0.245 63.502 63.200 0.095 0.000 0.819 197 S HN -0.304 8.015 8.310 0.084 0.041 0.503 198 G N 4.016 112.831 108.800 0.026 0.000 2.225 198 G HA2 -0.404 nan 3.960 nan 0.000 0.254 198 G HA3 -0.404 nan 3.960 nan 0.000 0.254 198 G C -0.715 174.260 174.900 0.125 0.000 0.988 198 G CA 0.157 45.270 45.100 0.022 0.000 0.625 198 G HN 0.759 8.971 8.290 0.057 0.112 0.527 199 G N 0.224 109.148 108.800 0.206 0.000 2.599 199 G HA2 0.271 nan 3.960 nan 0.000 0.264 199 G HA3 0.271 nan 3.960 nan 0.000 0.264 199 G C -2.567 172.510 174.900 0.294 0.000 1.200 199 G CA -2.196 43.103 45.100 0.332 0.000 0.896 199 G HN -0.527 7.782 8.290 0.186 0.092 0.536 200 P HA 0.166 nan 4.420 nan 0.000 0.280 200 P C -2.089 175.312 177.300 0.168 0.000 1.244 200 P CA -0.390 62.864 63.100 0.257 0.000 0.784 200 P CB 0.880 32.805 31.700 0.375 0.000 0.913 201 L N 4.636 125.894 121.223 0.058 0.000 2.295 201 L HA 0.464 nan 4.340 nan 0.000 0.281 201 L C -1.757 175.065 176.870 -0.081 0.000 1.018 201 L CA -0.976 53.804 54.840 -0.099 0.000 0.841 201 L CB 1.312 43.155 42.059 -0.361 0.000 1.218 201 L HN -0.036 8.231 8.230 0.063 0.000 0.424 202 V N 8.261 128.143 119.914 -0.053 0.000 2.398 202 V HA 0.530 nan 4.120 nan 0.000 0.286 202 V C -1.510 174.535 176.094 -0.082 0.000 1.026 202 V CA -1.163 61.087 62.300 -0.084 0.000 0.868 202 V CB 1.571 33.353 31.823 -0.068 0.000 0.982 202 V HN 0.646 8.825 8.190 -0.019 0.000 0.443 203 c N 7.302 125.844 118.600 -0.095 0.000 2.417 203 c HA 0.575 nan 4.570 nan 0.000 0.324 203 c C -1.119 172.929 174.090 -0.071 0.000 1.240 203 c CA -1.448 54.835 56.329 -0.077 0.000 1.632 203 c CB 3.051 45.517 42.510 -0.075 0.000 2.241 203 c HN 0.446 8.610 8.230 -0.109 0.000 0.499 204 S N 2.539 118.207 115.700 -0.054 0.000 2.448 204 S HA 0.431 nan 4.470 nan 0.000 0.279 204 S C -1.130 173.444 174.600 -0.044 0.000 1.195 204 S CA 0.472 58.644 58.200 -0.046 0.000 1.051 204 S CB 0.278 63.460 63.200 -0.030 0.000 0.948 204 S HN 0.571 8.853 8.310 -0.047 0.000 0.493 205 L N 8.372 129.568 121.223 -0.045 0.000 2.376 205 L HA 0.371 nan 4.340 nan 0.000 0.275 205 L C -1.143 175.707 176.870 -0.032 0.000 0.987 205 L CA -0.492 54.325 54.840 -0.039 0.000 0.828 205 L CB 2.506 44.541 42.059 -0.039 0.000 1.249 205 L HN 0.674 8.874 8.230 -0.049 0.000 0.409 206 Q N 4.906 124.689 119.800 -0.028 0.000 2.437 206 Q HA -0.466 nan 4.340 nan 0.000 0.274 206 Q C 0.143 176.130 176.000 -0.020 0.000 1.165 206 Q CA 0.925 56.714 55.803 -0.023 0.000 0.925 206 Q CB -1.710 27.016 28.738 -0.019 0.000 1.327 206 Q HN 1.121 9.373 8.270 -0.031 0.000 0.505 207 G N -4.096 104.691 108.800 -0.022 0.000 2.424 207 G HA2 -0.399 nan 3.960 nan 0.000 0.207 207 G HA3 -0.399 nan 3.960 nan 0.000 0.207 207 G C -0.822 174.066 174.900 -0.020 0.000 1.061 207 G CA -0.376 44.714 45.100 -0.017 0.000 0.657 207 G HN 0.407 8.655 8.290 -0.024 0.027 0.508 208 R N 2.834 123.317 120.500 -0.028 0.000 2.486 208 R HA 0.280 nan 4.340 nan 0.000 0.286 208 R C -0.750 175.513 176.300 -0.061 0.000 0.999 208 R CA -2.072 54.005 56.100 -0.039 0.000 0.993 208 R CB 1.269 31.546 30.300 -0.039 0.000 1.084 208 R HN -0.412 7.841 8.270 -0.029 0.000 0.487 209 M N 3.458 123.007 119.600 -0.085 0.000 2.200 209 M HA 0.234 nan 4.480 nan 0.000 0.355 209 M C -0.543 175.651 176.300 -0.178 0.000 1.283 209 M CA 0.431 55.651 55.300 -0.134 0.000 1.124 209 M CB 0.266 32.759 32.600 -0.178 0.000 1.625 209 M HN 0.292 8.538 8.290 -0.074 0.000 0.463 210 T N 3.147 117.601 114.554 -0.167 0.000 2.893 210 T HA 0.554 nan 4.350 nan 0.000 0.291 210 T C -1.736 172.862 174.700 -0.171 0.000 1.028 210 T CA -0.416 61.592 62.100 -0.154 0.000 0.995 210 T CB 3.080 71.892 68.868 -0.093 0.000 1.051 210 T HN 0.436 8.590 8.240 -0.144 0.000 0.470 211 L N 4.203 125.332 121.223 -0.156 0.000 2.404 211 L HA 0.194 nan 4.340 nan 0.000 0.277 211 L C -0.518 176.320 176.870 -0.053 0.000 1.184 211 L CA -0.661 54.108 54.840 -0.118 0.000 1.013 211 L CB -0.117 41.887 42.059 -0.091 0.000 1.318 211 L HN 0.302 8.447 8.230 -0.142 0.000 0.435 212 T N 7.601 122.120 114.554 -0.058 0.000 2.978 212 T HA 0.057 nan 4.350 nan 0.000 0.262 212 T C -0.595 174.106 174.700 0.001 0.000 1.063 212 T CA 1.916 63.997 62.100 -0.032 0.000 1.140 212 T CB 0.674 69.507 68.868 -0.057 0.000 0.886 212 T HN 0.063 8.238 8.240 -0.085 0.014 0.470 213 G N -1.680 107.116 108.800 -0.008 0.000 2.695 213 G HA2 0.707 nan 3.960 nan 0.000 0.290 213 G HA3 0.707 nan 3.960 nan 0.000 0.290 213 G C -3.412 171.571 174.900 0.139 0.000 1.410 213 G CA -0.492 44.648 45.100 0.067 0.000 0.844 213 G HN -0.472 7.796 8.290 -0.037 0.000 0.478 214 I N -0.182 120.522 120.570 0.225 0.000 2.418 214 I HA 0.383 nan 4.170 nan 0.000 0.287 214 I C -0.444 175.840 176.117 0.279 0.000 1.008 214 I CA -1.310 60.118 61.300 0.212 0.000 1.104 214 I CB 3.111 41.174 38.000 0.104 0.000 1.264 214 I HN -0.366 8.060 8.210 0.235 -0.074 0.438 215 V N 8.267 128.356 119.914 0.292 0.000 2.539 215 V HA -0.261 nan 4.120 nan 0.000 0.300 215 V C -0.563 175.500 176.094 -0.052 0.000 1.019 215 V CA 2.197 64.520 62.300 0.039 0.000 1.160 215 V CB -1.845 30.043 31.823 0.108 0.000 0.901 215 V HN 0.566 8.936 8.190 0.301 0.000 0.481 216 S N 7.949 123.506 115.700 -0.238 0.000 3.249 216 S HA 0.521 nan 4.470 nan 0.000 0.237 216 S C -1.531 172.981 174.600 -0.147 0.000 1.007 216 S CA 0.713 58.864 58.200 -0.082 0.000 0.811 216 S CB 2.735 65.940 63.200 0.008 0.000 0.832 216 S HN 0.107 8.076 8.310 -0.568 0.000 0.573 217 W N -3.382 117.683 121.300 -0.390 0.000 2.988 217 W HA 0.302 nan 4.660 nan 0.000 0.355 217 W C -2.482 173.880 176.519 -0.262 0.000 1.233 217 W CA -0.926 56.202 57.345 -0.362 0.000 1.176 217 W CB 1.976 31.238 29.460 -0.330 0.000 1.477 217 W HN -0.345 7.491 8.180 -0.574 0.000 0.582 218 G N -2.920 105.968 108.800 0.147 0.000 2.404 218 G HA2 -0.057 nan 3.960 nan 0.000 0.298 218 G HA3 -0.057 nan 3.960 nan 0.000 0.298 218 G C -2.440 172.583 174.900 0.205 0.000 1.577 218 G CA 0.583 45.727 45.100 0.073 0.000 0.847 218 G HN -0.064 8.399 8.290 0.289 0.000 0.598 219 R N 3.244 123.917 120.500 0.288 0.000 2.248 219 R HA 0.116 nan 4.340 nan 0.000 0.337 219 R C 0.515 176.889 176.300 0.124 0.000 1.106 219 R CA -1.844 54.389 56.100 0.222 0.000 0.959 219 R CB -0.830 29.644 30.300 0.289 0.000 1.075 219 R HN -0.115 8.413 8.270 0.430 0.000 0.480 220 G N 4.341 113.196 108.800 0.092 0.000 2.698 220 G HA2 -0.340 nan 3.960 nan 0.000 0.233 220 G HA3 -0.340 nan 3.960 nan 0.000 0.233 220 G C -1.379 173.561 174.900 0.065 0.000 1.352 220 G CA -0.496 44.641 45.100 0.062 0.000 0.879 220 G HN -0.268 8.080 8.290 0.098 0.000 0.567 221 c N 1.816 120.450 118.600 0.056 0.000 2.432 221 c HA 0.126 nan 4.570 nan 0.000 0.334 221 c C -0.500 173.631 174.090 0.069 0.000 1.155 221 c CA -0.960 55.405 56.329 0.061 0.000 1.335 221 c CB 0.006 42.547 42.510 0.052 0.000 1.964 221 c HN 0.306 8.564 8.230 0.047 0.000 0.444 222 A N 5.517 128.400 122.820 0.105 0.000 2.846 222 A HA -0.368 nan 4.320 nan 0.000 0.287 222 A C -1.321 176.339 177.584 0.127 0.000 1.469 222 A CA 1.038 53.168 52.037 0.155 0.000 0.757 222 A CB -1.400 17.668 19.000 0.114 0.000 1.033 222 A HN 0.729 9.271 8.150 0.117 -0.323 0.516 223 L N -2.557 118.688 121.223 0.037 0.000 2.322 223 L HA 0.132 nan 4.340 nan 0.000 0.279 223 L C -0.136 176.421 176.870 -0.521 0.000 1.036 223 L CA -1.598 53.154 54.840 -0.146 0.000 0.807 223 L CB 1.623 43.598 42.059 -0.139 0.000 1.226 223 L HN -0.315 7.949 8.230 0.057 0.000 0.433 224 K N 2.848 122.783 120.400 -0.775 0.000 2.524 224 K HA -0.324 nan 4.320 nan 0.000 0.279 224 K C -0.801 174.888 176.600 -1.518 0.000 0.993 224 K CA 1.941 57.271 56.287 -1.595 0.000 1.030 224 K CB 0.150 32.117 32.500 -0.888 0.000 0.891 224 K HN 0.363 8.327 8.250 -0.477 0.000 0.488 225 D N -0.945 118.127 120.400 -2.214 0.000 2.983 225 D HA -0.306 nan 4.640 nan 0.000 0.225 225 D C -0.947 174.574 176.300 -1.299 0.000 1.174 225 D CA 1.603 54.623 54.000 -1.633 0.000 0.831 225 D CB -1.132 38.944 40.800 -1.206 0.000 1.104 225 D HN 0.423 6.608 8.370 -3.641 0.000 0.421 226 K N -2.533 117.344 120.400 -0.870 0.000 2.624 226 K HA 0.492 nan 4.320 nan 0.000 0.200 226 K C -2.415 174.195 176.600 0.017 0.000 1.036 226 K CA -3.224 52.797 56.287 -0.443 0.000 1.029 226 K CB 0.458 32.813 32.500 -0.241 0.000 1.317 226 K HN -0.565 6.969 8.250 -1.109 0.050 0.555 227 P HA 0.134 nan 4.420 nan 0.000 0.272 227 P C -0.614 176.828 177.300 0.236 0.000 1.240 227 P CA -0.825 62.471 63.100 0.327 0.000 0.791 227 P CB 0.809 32.717 31.700 0.346 0.000 0.978 228 G N -0.936 107.958 108.800 0.158 0.000 2.467 228 G HA2 0.156 nan 3.960 nan 0.000 0.257 228 G HA3 0.156 nan 3.960 nan 0.000 0.257 228 G C -1.598 173.153 174.900 -0.247 0.000 1.227 228 G CA -0.315 44.738 45.100 -0.079 0.000 0.835 228 G HN -0.075 8.350 8.290 0.225 0.000 0.556 229 V N 2.780 122.252 119.914 -0.737 0.000 2.513 229 V HA 0.729 nan 4.120 nan 0.000 0.299 229 V C -1.014 174.563 176.094 -0.862 0.000 1.035 229 V CA -1.205 60.596 62.300 -0.832 0.000 0.889 229 V CB 1.536 32.271 31.823 -1.813 0.000 0.988 229 V HN 0.554 8.259 8.190 -0.809 0.000 0.440 230 Y N 3.837 124.006 120.300 -0.218 0.000 2.512 230 Y HA 0.384 nan 4.550 nan 0.000 0.348 230 Y C -0.407 175.488 175.900 -0.008 0.000 0.990 230 Y CA -2.309 55.742 58.100 -0.081 0.000 1.033 230 Y CB 4.227 42.667 38.460 -0.033 0.000 1.259 230 Y HN 0.947 9.141 8.280 0.025 0.101 0.461 231 T N 4.955 119.606 114.554 0.161 0.000 2.834 231 T HA 0.020 nan 4.350 nan 0.000 0.298 231 T C -0.670 174.141 174.700 0.186 0.000 0.966 231 T CA 1.401 63.582 62.100 0.136 0.000 1.141 231 T CB -0.268 68.597 68.868 -0.006 0.000 0.905 231 T HN 0.279 8.608 8.240 0.148 0.000 0.535 232 R N 8.302 128.952 120.500 0.250 0.000 2.325 232 R HA 0.030 nan 4.340 nan 0.000 0.323 232 R C 1.195 177.691 176.300 0.326 0.000 1.177 232 R CA 0.014 56.252 56.100 0.230 0.000 1.018 232 R CB -0.177 30.231 30.300 0.180 0.000 1.070 232 R HN -0.139 8.301 8.270 0.282 0.000 0.495 233 V N 6.890 126.941 119.914 0.230 0.000 2.380 233 V HA -0.496 nan 4.120 nan 0.000 0.251 233 V C 1.602 177.842 176.094 0.242 0.000 1.063 233 V CA 3.712 66.158 62.300 0.244 0.000 1.055 233 V CB -0.849 31.049 31.823 0.125 0.000 0.657 233 V HN -0.162 8.123 8.190 0.159 0.000 0.455 234 S N -0.778 115.005 115.700 0.138 0.000 2.400 234 S HA -0.433 nan 4.470 nan 0.000 0.232 234 S C 2.207 176.811 174.600 0.007 0.000 1.025 234 S CA 3.011 61.237 58.200 0.044 0.000 0.993 234 S CB -0.356 62.840 63.200 -0.008 0.000 0.808 234 S HN 0.096 8.478 8.310 0.120 0.000 0.478 235 H N 4.170 123.211 119.070 -0.049 0.000 2.387 235 H HA -0.210 nan 4.556 nan 0.000 0.299 235 H C 0.606 175.736 175.328 -0.329 0.000 1.090 235 H CA 2.661 58.557 56.048 -0.253 0.000 1.332 235 H CB 0.190 29.704 29.762 -0.414 0.000 1.386 235 H HN -0.572 7.822 8.280 0.215 0.015 0.516 236 F N -3.829 116.083 119.950 -0.063 0.000 2.797 236 F HA 0.058 nan 4.527 nan 0.000 0.302 236 F C 0.274 176.124 175.800 0.082 0.000 1.130 236 F CA 0.304 58.297 58.000 -0.012 0.000 1.387 236 F CB -0.328 38.723 39.000 0.085 0.000 1.107 236 F HN -0.687 7.691 8.300 0.326 0.118 0.577 237 L N 0.439 121.724 121.223 0.104 0.000 1.997 237 L HA -0.408 nan 4.340 nan 0.000 0.216 237 L C -0.954 175.955 176.870 0.065 0.000 1.074 237 L CA 5.542 60.422 54.840 0.066 0.000 0.763 237 L CB -2.999 39.045 42.059 -0.026 0.000 0.890 237 L HN -0.782 7.398 8.230 0.022 0.063 0.434 238 P HA -0.204 nan 4.420 nan 0.000 0.216 238 P C 1.167 178.538 177.300 0.118 0.000 1.150 238 P CA 3.091 66.210 63.100 0.032 0.000 0.837 238 P CB -0.434 31.262 31.700 -0.006 0.000 0.786 239 W N -1.185 120.144 121.300 0.048 0.000 2.381 239 W HA -0.261 nan 4.660 nan 0.000 0.301 239 W C 1.540 178.148 176.519 0.149 0.000 1.205 239 W CA 3.821 61.263 57.345 0.161 0.000 1.285 239 W CB 0.180 29.804 29.460 0.274 0.000 1.133 239 W HN -0.624 7.669 8.180 0.354 0.099 0.521 240 I N -1.006 119.727 120.570 0.270 0.000 2.286 240 I HA -0.684 nan 4.170 nan 0.000 0.248 240 I C 1.959 177.944 176.117 -0.220 0.000 1.115 240 I CA 4.067 65.360 61.300 -0.012 0.000 1.392 240 I CB -0.335 37.739 38.000 0.124 0.000 1.065 240 I HN 0.214 8.684 8.210 0.433 0.000 0.418 241 R N -0.171 120.249 120.500 -0.134 0.000 2.066 241 R HA -0.333 nan 4.340 nan 0.000 0.232 241 R C 2.777 178.928 176.300 -0.248 0.000 1.131 241 R CA 3.838 59.835 56.100 -0.173 0.000 0.955 241 R CB -0.123 30.116 30.300 -0.101 0.000 0.851 241 R HN 0.161 8.398 8.270 -0.039 0.010 0.432 242 S N -0.860 114.681 115.700 -0.266 0.000 2.402 242 S HA -0.166 nan 4.470 nan 0.000 0.229 242 S C 1.488 175.744 174.600 -0.574 0.000 1.021 242 S CA 2.669 60.648 58.200 -0.367 0.000 0.974 242 S CB -0.046 62.944 63.200 -0.349 0.000 0.800 242 S HN -0.342 7.849 8.310 -0.198 0.000 0.484 243 H N -0.733 117.989 119.070 -0.579 0.000 2.539 243 H HA 0.251 nan 4.556 nan 0.000 0.267 243 H C -0.578 174.316 175.328 -0.724 0.000 0.982 243 H CA 0.480 56.130 56.048 -0.663 0.000 1.146 243 H CB 0.293 29.428 29.762 -1.044 0.000 1.382 243 H HN -0.332 7.610 8.280 -0.531 0.020 0.577 244 T N 0.000 114.168 114.554 -0.643 0.000 3.816 244 T HA 0.000 nan 4.350 nan 0.000 0.228 244 T CA 0.000 61.580 62.100 -0.867 0.000 1.349 244 T CB 0.000 68.213 68.868 -1.091 0.000 0.612 244 T HN 0.000 7.764 8.240 -0.514 0.168 0.658