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 1hez_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG VVQPGRSLRL ScAASGFTFS GYGMHWVRQA PGKGLEWVAL DATA SEQUENCE ISYDESNKYY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcAKVK DATA SEQUENCE FYDPTAPNDY WGQGTLVTVS SGSASAPTLF PLVSCENXXX XSTVAVGcLA DATA SEQUENCE QDFLPDSITF SWKYKNNSDI SSTRGFPSVL RGGKYAATSQ VLLPSXXXXX DATA SEQUENCE XXNEHVVcKV QHPNGNKEKD VPLP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.929 176.000 -0.118 0.000 1.003 1 Q CA 0.000 55.756 55.803 -0.079 0.000 1.022 1 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 2 V N 1.764 121.520 119.914 -0.262 0.000 2.493 2 V HA 0.227 4.348 4.120 0.001 0.000 0.292 2 V C 0.448 176.367 176.094 -0.290 0.000 1.016 2 V CA 0.361 62.439 62.300 -0.370 0.000 1.097 2 V CB 0.715 31.890 31.823 -1.080 0.000 0.947 2 V HN 0.577 nan 8.190 nan 0.000 0.479 3 Q N 4.911 124.650 119.800 -0.102 0.000 2.284 3 Q HA 0.630 4.971 4.340 0.001 0.000 0.269 3 Q C -2.008 173.997 176.000 0.008 0.000 1.026 3 Q CA -0.766 55.006 55.803 -0.052 0.000 0.831 3 Q CB 2.074 30.788 28.738 -0.039 0.000 1.322 3 Q HN 0.762 nan 8.270 nan 0.000 0.419 4 L N 3.424 124.660 121.223 0.023 0.000 2.333 4 L HA 0.654 4.994 4.340 0.001 0.000 0.280 4 L C -0.939 175.959 176.870 0.047 0.000 1.004 4 L CA -0.993 53.868 54.840 0.035 0.000 0.820 4 L CB 2.065 44.153 42.059 0.049 0.000 1.247 4 L HN 0.402 nan 8.230 nan 0.000 0.416 5 V N 2.437 122.365 119.914 0.025 0.000 2.325 5 V HA 0.287 4.408 4.120 0.001 0.000 0.280 5 V C -0.136 176.001 176.094 0.070 0.000 1.016 5 V CA -0.735 61.593 62.300 0.047 0.000 0.818 5 V CB 1.255 33.088 31.823 0.017 0.000 1.019 5 V HN 0.690 nan 8.190 nan 0.000 0.434 6 E N 2.610 122.890 120.200 0.133 0.000 2.371 6 E HA 0.749 5.100 4.350 0.001 0.000 0.257 6 E C 0.225 176.904 176.600 0.133 0.000 1.134 6 E CA -0.015 56.503 56.400 0.197 0.000 0.919 6 E CB 1.275 31.157 29.700 0.302 0.000 1.025 6 E HN 0.907 nan 8.360 nan 0.000 0.438 7 S N -1.145 114.633 115.700 0.130 0.000 2.688 7 S HA 0.552 5.022 4.470 0.001 0.000 0.269 7 S C 0.360 174.984 174.600 0.039 0.000 1.060 7 S CA -0.394 57.846 58.200 0.067 0.000 0.844 7 S CB 0.928 64.158 63.200 0.051 0.000 1.095 7 S HN 1.100 nan 8.310 nan 0.000 0.466 8 G N -0.291 108.514 108.800 0.008 0.000 2.201 8 G HA2 0.119 4.080 3.960 0.001 0.000 0.212 8 G HA3 0.119 4.080 3.960 0.001 0.000 0.212 8 G C 0.885 175.754 174.900 -0.052 0.000 0.994 8 G CA 0.208 45.295 45.100 -0.021 0.000 0.644 8 G HN 1.789 nan 8.290 nan 0.000 0.508 9 G N -0.264 108.509 108.800 -0.045 0.000 2.667 9 G HA2 0.736 4.696 3.960 0.001 0.000 0.250 9 G HA3 0.736 4.696 3.960 0.001 0.000 0.250 9 G C 0.607 175.486 174.900 -0.034 0.000 1.212 9 G CA 0.941 46.010 45.100 -0.053 0.000 0.874 9 G HN 1.709 nan 8.290 nan 0.000 0.561 10 G N -2.144 106.641 108.800 -0.026 0.000 2.333 10 G HA2 0.437 4.398 3.960 0.001 0.000 0.288 10 G HA3 0.437 4.398 3.960 0.001 0.000 0.288 10 G C -1.426 173.477 174.900 0.006 0.000 1.286 10 G CA -0.206 44.888 45.100 -0.010 0.000 0.865 10 G HN 1.073 nan 8.290 nan 0.000 0.506 11 V N 0.261 120.186 119.914 0.020 0.000 2.461 11 V HA 0.626 4.746 4.120 0.001 0.000 0.275 11 V C 0.163 176.268 176.094 0.019 0.000 1.047 11 V CA -0.337 61.985 62.300 0.037 0.000 0.955 11 V CB 0.777 32.633 31.823 0.056 0.000 0.988 11 V HN 0.740 nan 8.190 nan 0.000 0.471 12 V N 3.555 123.480 119.914 0.019 0.000 3.049 12 V HA 0.359 4.479 4.120 0.001 0.000 0.309 12 V C -0.389 175.713 176.094 0.013 0.000 1.148 12 V CA -0.927 61.376 62.300 0.006 0.000 0.990 12 V CB 2.287 34.101 31.823 -0.014 0.000 1.039 12 V HN 0.759 nan 8.190 nan 0.000 0.430 13 Q N 2.850 122.654 119.800 0.006 0.000 2.262 13 Q HA 0.212 4.552 4.340 0.001 0.000 0.272 13 Q C -2.403 173.602 176.000 0.008 0.000 1.076 13 Q CA -1.424 54.383 55.803 0.007 0.000 0.905 13 Q CB 1.101 29.840 28.738 0.002 0.000 1.182 13 Q HN 0.403 nan 8.270 nan 0.000 0.390 14 P HA -0.115 nan 4.420 nan 0.000 0.263 14 P C 0.631 177.936 177.300 0.008 0.000 1.168 14 P CA 1.213 64.322 63.100 0.014 0.000 0.759 14 P CB 0.421 32.128 31.700 0.012 0.000 0.782 15 G N 1.445 110.251 108.800 0.010 0.000 2.225 15 G HA2 -0.250 3.710 3.960 0.001 0.000 0.254 15 G HA3 -0.250 3.710 3.960 0.001 0.000 0.254 15 G C 0.591 175.493 174.900 0.002 0.000 0.988 15 G CA -0.203 44.899 45.100 0.004 0.000 0.625 15 G HN 0.556 nan 8.290 nan 0.000 0.527 16 R N 0.143 120.644 120.500 0.002 0.000 2.523 16 R HA 0.711 5.051 4.340 0.001 0.000 0.229 16 R C -0.065 176.229 176.300 -0.009 0.000 1.265 16 R CA 0.084 56.180 56.100 -0.006 0.000 1.081 16 R CB 0.614 30.908 30.300 -0.011 0.000 1.540 16 R HN 0.256 nan 8.270 nan 0.000 0.560 17 S N 0.163 115.847 115.700 -0.025 0.000 2.568 17 S HA 0.603 5.073 4.470 0.001 0.000 0.302 17 S C -1.337 173.218 174.600 -0.075 0.000 1.082 17 S CA -0.681 57.492 58.200 -0.045 0.000 1.009 17 S CB 1.783 64.956 63.200 -0.045 0.000 1.069 17 S HN 0.315 nan 8.310 nan 0.000 0.500 18 L N 1.894 123.044 121.223 -0.122 0.000 2.482 18 L HA 0.590 4.930 4.340 0.001 0.000 0.263 18 L C -0.969 175.765 176.870 -0.226 0.000 0.957 18 L CA -0.386 54.357 54.840 -0.161 0.000 0.836 18 L CB 1.925 43.875 42.059 -0.182 0.000 1.324 18 L HN 0.735 nan 8.230 nan 0.000 0.406 19 R N 4.877 125.266 120.500 -0.185 0.000 2.393 19 R HA 0.722 5.063 4.340 0.001 0.000 0.315 19 R C -1.580 174.626 176.300 -0.157 0.000 0.952 19 R CA -0.578 55.413 56.100 -0.182 0.000 0.842 19 R CB 0.930 31.156 30.300 -0.123 0.000 1.163 19 R HN 0.755 nan 8.270 nan 0.000 0.450 20 L N 2.014 123.104 121.223 -0.222 0.000 2.387 20 L HA 0.538 4.879 4.340 0.001 0.000 0.266 20 L C -0.107 176.832 176.870 0.116 0.000 1.059 20 L CA -0.818 53.926 54.840 -0.160 0.000 0.801 20 L CB 2.057 43.833 42.059 -0.472 0.000 1.223 20 L HN 0.643 nan 8.230 nan 0.000 0.456 21 S N -0.010 115.815 115.700 0.208 0.000 2.541 21 S HA 0.403 4.873 4.470 0.001 0.000 0.280 21 S C -1.357 173.401 174.600 0.263 0.000 1.112 21 S CA -0.537 57.828 58.200 0.275 0.000 0.925 21 S CB 1.999 65.326 63.200 0.212 0.000 1.067 21 S HN 0.692 nan 8.310 nan 0.000 0.479 22 c N 3.583 122.263 118.600 0.134 0.000 2.455 22 c HA 0.795 5.365 4.570 0.001 0.000 0.321 22 c C 0.197 174.185 174.090 -0.169 0.000 1.102 22 c CA -0.518 55.822 56.329 0.018 0.000 1.413 22 c CB -1.279 41.159 42.510 -0.121 0.000 1.952 22 c HN 0.949 nan 8.230 nan 0.000 0.428 23 A N 5.057 127.794 122.820 -0.138 0.000 2.343 23 A HA 0.681 5.001 4.320 0.001 0.000 0.305 23 A C 0.630 178.070 177.584 -0.240 0.000 1.308 23 A CA 0.328 52.234 52.037 -0.219 0.000 0.949 23 A CB 0.048 18.971 19.000 -0.130 0.000 1.148 23 A HN 1.662 nan 8.150 nan 0.000 0.545 24 A N 2.661 125.223 122.820 -0.430 0.000 2.286 24 A HA 0.826 5.146 4.320 0.001 0.000 0.286 24 A C 0.478 177.890 177.584 -0.287 0.000 1.097 24 A CA 0.254 52.094 52.037 -0.328 0.000 0.821 24 A CB 0.455 19.154 19.000 -0.501 0.000 1.076 24 A HN 2.237 nan 8.150 nan 0.000 0.490 25 S N -0.704 114.917 115.700 -0.131 0.000 2.558 25 S HA 0.586 5.057 4.470 0.001 0.000 0.277 25 S C 0.086 174.699 174.600 0.022 0.000 1.143 25 S CA 0.437 58.567 58.200 -0.118 0.000 0.865 25 S CB 0.823 63.970 63.200 -0.088 0.000 1.102 25 S HN 2.714 nan 8.310 nan 0.000 0.454 26 G N 0.859 109.663 108.800 0.006 0.000 2.179 26 G HA2 0.077 4.038 3.960 0.001 0.000 0.220 26 G HA3 0.077 4.038 3.960 0.001 0.000 0.220 26 G C -0.205 174.831 174.900 0.227 0.000 0.990 26 G CA 0.508 45.658 45.100 0.084 0.000 0.646 26 G HN 2.139 nan 8.290 nan 0.000 0.517 27 F N -2.341 117.584 119.950 -0.042 0.000 2.858 27 F HA 0.683 5.210 4.527 0.000 0.000 0.319 27 F C -0.212 175.656 175.800 0.114 0.000 1.166 27 F CA -0.900 57.105 58.000 0.008 0.000 0.899 27 F CB 0.389 39.321 39.000 -0.113 0.000 1.332 27 F HN 0.011 nan 8.300 nan 0.000 0.461 28 T N 3.160 117.836 114.554 0.203 0.000 3.455 28 T HA 0.090 4.441 4.350 0.001 0.000 0.286 28 T C 0.816 175.595 174.700 0.132 0.000 1.157 28 T CA 0.032 62.218 62.100 0.143 0.000 1.090 28 T CB -0.777 68.254 68.868 0.271 0.000 1.112 28 T HN 0.556 nan 8.240 nan 0.000 0.779 29 F N 3.034 122.705 119.950 -0.465 0.000 2.111 29 F HA -0.253 4.274 4.527 0.001 0.000 0.300 29 F C 2.350 178.177 175.800 0.046 0.000 1.088 29 F CA 1.661 59.439 58.000 -0.369 0.000 1.243 29 F CB -0.511 38.231 39.000 -0.430 0.000 0.996 29 F HN 0.441 nan 8.300 nan 0.000 0.483 30 S N -0.344 115.402 115.700 0.078 0.000 2.402 30 S HA -0.172 4.298 4.470 0.001 0.000 0.233 30 S C 2.129 176.805 174.600 0.126 0.000 1.030 30 S CA 1.218 59.459 58.200 0.067 0.000 1.003 30 S CB -1.018 62.253 63.200 0.117 0.000 0.813 30 S HN 0.606 nan 8.310 nan 0.000 0.477 31 G N -1.005 107.887 108.800 0.153 0.000 2.986 31 G HA2 0.272 4.233 3.960 0.001 0.000 0.213 31 G HA3 0.272 4.233 3.960 0.001 0.000 0.213 31 G C -0.077 174.716 174.900 -0.179 0.000 1.156 31 G CA -0.181 44.970 45.100 0.084 0.000 0.763 31 G HN 0.377 nan 8.290 nan 0.000 0.547 32 Y N -0.176 120.073 120.300 -0.085 0.000 2.496 32 Y HA 0.591 5.141 4.550 0.001 0.000 0.331 32 Y C 0.924 176.740 175.900 -0.141 0.000 1.140 32 Y CA -1.019 56.974 58.100 -0.178 0.000 1.166 32 Y CB 1.437 39.808 38.460 -0.149 0.000 1.249 32 Y HN 0.021 nan 8.280 nan 0.000 0.479 33 G N 2.342 111.171 108.800 0.049 0.000 2.415 33 G HA2 0.481 4.441 3.960 0.001 0.000 0.269 33 G HA3 0.481 4.441 3.960 0.001 0.000 0.269 33 G C -0.681 174.169 174.900 -0.083 0.000 1.209 33 G CA -0.611 44.492 45.100 0.006 0.000 0.835 33 G HN 0.293 nan 8.290 nan 0.000 0.534 34 M N 1.276 120.845 119.600 -0.051 0.000 2.456 34 M HA 0.397 4.877 4.480 0.001 0.000 0.324 34 M C -0.441 175.894 176.300 0.059 0.000 1.124 34 M CA -0.648 54.597 55.300 -0.091 0.000 0.959 34 M CB 1.918 34.461 32.600 -0.096 0.000 1.692 34 M HN 0.602 nan 8.290 nan 0.000 0.444 35 H N -0.114 118.826 119.070 -0.217 0.000 2.622 35 H HA 0.408 4.964 4.556 0.000 0.000 0.363 35 H C -1.446 173.733 175.328 -0.248 0.000 1.151 35 H CA -0.614 55.354 56.048 -0.133 0.000 1.184 35 H CB 2.107 31.836 29.762 -0.054 0.000 1.643 35 H HN 0.637 nan 8.280 nan 0.000 0.531 36 W N 2.430 123.778 121.300 0.080 0.000 2.475 36 W HA 0.480 5.140 4.660 0.000 0.000 0.317 36 W C -1.049 175.490 176.519 0.033 0.000 1.046 36 W CA -0.588 56.801 57.345 0.074 0.000 1.215 36 W CB 1.652 31.151 29.460 0.065 0.000 1.335 36 W HN 0.157 nan 8.180 nan 0.000 0.471 37 V N 5.204 125.375 119.914 0.428 0.000 2.569 37 V HA 0.448 4.568 4.120 0.001 0.000 0.301 37 V C -0.055 176.259 176.094 0.367 0.000 1.044 37 V CA -1.121 61.388 62.300 0.349 0.000 0.874 37 V CB 1.444 33.488 31.823 0.368 0.000 1.002 37 V HN 0.610 nan 8.190 nan 0.000 0.424 38 R N 3.870 124.445 120.500 0.124 0.000 2.691 38 R HA 0.802 5.143 4.340 0.001 0.000 0.259 38 R C -0.754 175.550 176.300 0.007 0.000 1.048 38 R CA -0.862 55.142 56.100 -0.160 0.000 1.086 38 R CB 1.904 31.808 30.300 -0.660 0.000 1.166 38 R HN 0.605 nan 8.270 nan 0.000 0.526 39 Q N 0.954 120.701 119.800 -0.088 0.000 2.350 39 Q HA 0.382 4.722 4.340 0.001 0.000 0.255 39 Q C -1.564 174.413 176.000 -0.038 0.000 0.951 39 Q CA -0.514 55.299 55.803 0.016 0.000 0.751 39 Q CB 2.144 30.965 28.738 0.138 0.000 1.296 39 Q HN 0.843 nan 8.270 nan 0.000 0.453 40 A N 5.233 128.049 122.820 -0.006 0.000 2.440 40 A HA 0.445 4.765 4.320 0.001 0.000 0.251 40 A C -2.149 175.455 177.584 0.032 0.000 1.089 40 A CA -1.070 50.976 52.037 0.014 0.000 0.779 40 A CB -0.123 18.898 19.000 0.035 0.000 1.022 40 A HN 0.578 nan 8.150 nan 0.000 0.492 41 P HA 0.016 nan 4.420 nan 0.000 0.256 41 P C 1.006 178.342 177.300 0.059 0.000 1.173 41 P CA 1.803 64.931 63.100 0.046 0.000 0.768 41 P CB 0.274 32.007 31.700 0.056 0.000 0.758 42 G N 3.073 111.905 108.800 0.052 0.000 2.299 42 G HA2 -0.228 3.732 3.960 0.001 0.000 0.237 42 G HA3 -0.228 3.732 3.960 0.001 0.000 0.237 42 G C 0.274 175.203 174.900 0.047 0.000 1.027 42 G CA 0.039 45.171 45.100 0.053 0.000 0.619 42 G HN 0.562 nan 8.290 nan 0.000 0.513 43 K N 0.700 121.129 120.400 0.049 0.000 2.209 43 K HA 0.567 4.887 4.320 0.001 0.000 0.238 43 K C 1.265 177.896 176.600 0.051 0.000 1.028 43 K CA -0.310 56.006 56.287 0.048 0.000 0.935 43 K CB 0.670 33.200 32.500 0.050 0.000 1.162 43 K HN 0.277 nan 8.250 nan 0.000 0.485 44 G N 0.254 109.086 108.800 0.054 0.000 2.570 44 G HA2 0.254 4.214 3.960 0.001 0.000 0.276 44 G HA3 0.254 4.214 3.960 0.001 0.000 0.276 44 G C -0.379 174.572 174.900 0.085 0.000 1.346 44 G CA -0.729 44.407 45.100 0.060 0.000 1.034 44 G HN 0.330 nan 8.290 nan 0.000 0.512 45 L N -0.071 121.214 121.223 0.104 0.000 2.326 45 L HA 0.388 4.728 4.340 0.001 0.000 0.278 45 L C 0.324 177.303 176.870 0.182 0.000 1.092 45 L CA -0.141 54.797 54.840 0.164 0.000 0.810 45 L CB 1.273 43.446 42.059 0.190 0.000 1.153 45 L HN 0.556 nan 8.230 nan 0.000 0.439 46 E N 2.743 123.060 120.200 0.194 0.000 2.191 46 E HA 0.127 4.478 4.350 0.001 0.000 0.263 46 E C -1.440 175.307 176.600 0.244 0.000 0.881 46 E CA -0.849 55.669 56.400 0.197 0.000 0.757 46 E CB 1.225 31.000 29.700 0.125 0.000 1.147 46 E HN 0.474 nan 8.360 nan 0.000 0.414 47 W N 5.816 127.186 121.300 0.117 0.000 2.308 47 W HA 0.146 4.806 4.660 0.001 0.000 0.324 47 W C -0.335 176.261 176.519 0.128 0.000 1.387 47 W CA -0.023 57.382 57.345 0.100 0.000 1.250 47 W CB 0.847 30.332 29.460 0.041 0.000 1.257 47 W HN 0.403 nan 8.180 nan 0.000 0.554 48 V N 4.916 124.429 119.914 -0.668 0.000 2.743 48 V HA 0.496 4.616 4.120 0.001 0.000 0.237 48 V C 0.795 176.359 176.094 -0.884 0.000 1.113 48 V CA 0.983 62.982 62.300 -0.502 0.000 1.141 48 V CB -0.669 31.176 31.823 0.037 0.000 0.873 48 V HN 0.720 nan 8.190 nan 0.000 0.486 49 A N 0.277 122.576 122.820 -0.868 0.000 2.601 49 A HA 0.781 5.102 4.320 0.001 0.000 0.291 49 A C -2.127 175.357 177.584 -0.167 0.000 1.075 49 A CA -0.421 51.275 52.037 -0.568 0.000 0.671 49 A CB 1.712 20.585 19.000 -0.211 0.000 1.277 49 A HN 0.625 nan 8.150 nan 0.000 0.417 50 L N -0.918 120.324 121.223 0.032 0.000 2.466 50 L HA 0.948 5.288 4.340 0.001 0.000 0.258 50 L C -0.915 176.061 176.870 0.178 0.000 0.973 50 L CA -0.534 54.444 54.840 0.231 0.000 0.826 50 L CB 1.824 44.093 42.059 0.350 0.000 1.372 50 L HN 0.905 nan 8.230 nan 0.000 0.409 51 I N 1.566 122.244 120.570 0.180 0.000 2.619 51 I HA 0.666 4.836 4.170 0.001 0.000 0.292 51 I C 0.016 176.201 176.117 0.115 0.000 1.100 51 I CA -0.283 61.088 61.300 0.118 0.000 1.043 51 I CB 2.323 40.370 38.000 0.079 0.000 1.239 51 I HN 1.054 nan 8.210 nan 0.000 0.420 52 S N 5.250 121.018 115.700 0.114 0.000 2.600 52 S HA 0.065 4.535 4.470 0.001 0.000 0.265 52 S C 1.103 175.735 174.600 0.053 0.000 1.325 52 S CA 0.020 58.298 58.200 0.131 0.000 1.002 52 S CB 0.629 63.918 63.200 0.149 0.000 0.921 52 S HN 0.754 nan 8.310 nan 0.000 0.554 53 Y N 0.908 121.196 120.300 -0.021 0.000 2.181 53 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 53 Y C 1.375 177.252 175.900 -0.038 0.000 1.179 53 Y CA 1.760 59.824 58.100 -0.061 0.000 1.179 53 Y CB -1.025 37.413 38.460 -0.036 0.000 0.973 53 Y HN 0.709 nan 8.280 nan 0.000 0.519 54 D N -0.491 119.347 120.400 -0.938 0.000 2.363 54 D HA 0.001 4.641 4.640 0.001 0.000 0.214 54 D C 0.410 176.531 176.300 -0.299 0.000 1.093 54 D CA 0.521 54.111 54.000 -0.683 0.000 0.837 54 D CB -0.415 39.811 40.800 -0.957 0.000 0.948 54 D HN 0.689 nan 8.370 nan 0.000 0.507 55 E N -0.790 119.298 120.200 -0.187 0.000 3.801 55 E HA -0.253 4.098 4.350 0.001 0.000 0.319 55 E C 0.980 177.550 176.600 -0.050 0.000 0.784 55 E CA 0.944 57.304 56.400 -0.067 0.000 1.183 55 E CB -1.762 27.921 29.700 -0.029 0.000 1.601 55 E HN 0.493 nan 8.360 nan 0.000 0.441 56 S N -0.176 115.473 115.700 -0.085 0.000 2.453 56 S HA -0.025 4.445 4.470 0.001 0.000 0.231 56 S C 0.721 175.321 174.600 0.001 0.000 1.005 56 S CA 0.337 58.513 58.200 -0.040 0.000 0.949 56 S CB 0.186 63.357 63.200 -0.048 0.000 0.774 56 S HN 0.164 nan 8.310 nan 0.000 0.510 57 N N 1.640 120.358 118.700 0.029 0.000 2.354 57 N HA 0.505 5.246 4.740 0.001 0.000 0.287 57 N C -1.403 174.138 175.510 0.052 0.000 1.016 57 N CA -0.435 52.652 53.050 0.062 0.000 0.871 57 N CB 1.886 40.510 38.487 0.228 0.000 1.299 57 N HN 0.340 nan 8.380 nan 0.000 0.482 58 K N 1.627 121.963 120.400 -0.106 0.000 2.422 58 K HA 0.541 4.861 4.320 0.001 0.000 0.251 58 K C -1.393 174.987 176.600 -0.366 0.000 0.933 58 K CA -0.612 55.588 56.287 -0.144 0.000 0.798 58 K CB 2.171 34.620 32.500 -0.085 0.000 1.238 58 K HN 0.408 nan 8.250 nan 0.000 0.428 59 Y N 0.784 120.966 120.300 -0.197 0.000 2.479 59 Y HA 0.364 4.914 4.550 0.000 0.000 0.338 59 Y C -1.122 174.674 175.900 -0.172 0.000 1.055 59 Y CA -0.778 57.349 58.100 0.045 0.000 1.023 59 Y CB 1.570 40.192 38.460 0.271 0.000 1.287 59 Y HN 0.462 nan 8.280 nan 0.000 0.447 60 Y N 0.576 121.031 120.300 0.258 0.000 2.630 60 Y HA 0.816 5.366 4.550 0.000 0.000 0.337 60 Y C 0.086 175.999 175.900 0.021 0.000 1.051 60 Y CA -1.761 56.333 58.100 -0.010 0.000 1.121 60 Y CB 1.204 39.670 38.460 0.010 0.000 1.299 60 Y HN 0.639 nan 8.280 nan 0.000 0.498 61 A N 0.592 123.395 122.820 -0.028 0.000 2.340 61 A HA 0.216 4.537 4.320 0.001 0.000 0.268 61 A C 0.890 178.546 177.584 0.120 0.000 1.100 61 A CA -0.348 51.763 52.037 0.123 0.000 0.803 61 A CB 0.096 19.103 19.000 0.012 0.000 1.043 61 A HN 0.923 nan 8.150 nan 0.000 0.488 62 D N 1.293 121.776 120.400 0.138 0.000 2.133 62 D HA -0.195 4.445 4.640 0.001 0.000 0.192 62 D C 2.222 178.520 176.300 -0.002 0.000 1.001 62 D CA 2.264 56.307 54.000 0.072 0.000 0.844 62 D CB -0.147 40.697 40.800 0.074 0.000 0.944 62 D HN 0.718 nan 8.370 nan 0.000 0.447 63 S N 0.220 115.911 115.700 -0.015 0.000 2.465 63 S HA -0.145 4.325 4.470 0.001 0.000 0.241 63 S C 2.068 176.546 174.600 -0.202 0.000 1.000 63 S CA 1.438 59.590 58.200 -0.081 0.000 0.964 63 S CB -0.339 62.827 63.200 -0.057 0.000 0.763 63 S HN 0.310 nan 8.310 nan 0.000 0.512 64 V N -2.775 117.002 119.914 -0.228 0.000 3.612 64 V HA 0.432 4.553 4.120 0.001 0.000 0.268 64 V C 0.448 176.372 176.094 -0.283 0.000 1.365 64 V CA -0.477 61.555 62.300 -0.446 0.000 1.044 64 V CB -0.665 30.828 31.823 -0.549 0.000 0.820 64 V HN 0.178 nan 8.190 nan 0.000 0.444 65 K N 1.520 121.820 120.400 -0.166 0.000 2.466 65 K HA 0.374 4.694 4.320 0.001 0.000 0.278 65 K C 1.278 177.745 176.600 -0.222 0.000 1.048 65 K CA 1.488 57.641 56.287 -0.223 0.000 1.088 65 K CB 0.048 32.498 32.500 -0.083 0.000 0.884 65 K HN 0.789 nan 8.250 nan 0.000 0.478 66 G N 3.585 112.218 108.800 -0.279 0.000 2.284 66 G HA2 -0.273 3.687 3.960 0.001 0.000 0.216 66 G HA3 -0.273 3.687 3.960 0.001 0.000 0.216 66 G C 0.845 175.662 174.900 -0.138 0.000 1.009 66 G CA 0.243 45.236 45.100 -0.179 0.000 0.625 66 G HN 0.640 nan 8.290 nan 0.000 0.501 67 R N -1.071 119.346 120.500 -0.138 0.000 2.276 67 R HA 0.415 4.755 4.340 0.001 0.000 0.195 67 R C 0.250 176.653 176.300 0.171 0.000 0.908 67 R CA 0.019 56.101 56.100 -0.031 0.000 1.083 67 R CB 0.318 30.563 30.300 -0.090 0.000 1.182 67 R HN 0.209 nan 8.270 nan 0.000 0.608 68 F N 1.873 121.750 119.950 -0.122 0.000 2.394 68 F HA 0.379 4.906 4.527 0.000 0.000 0.340 68 F C 0.356 176.149 175.800 -0.012 0.000 1.105 68 F CA -0.808 57.158 58.000 -0.056 0.000 1.124 68 F CB 1.648 40.660 39.000 0.019 0.000 1.145 68 F HN -0.230 nan 8.300 nan 0.000 0.505 69 T N 5.196 119.890 114.554 0.234 0.000 2.841 69 T HA 0.556 4.906 4.350 0.001 0.000 0.283 69 T C -0.684 174.192 174.700 0.293 0.000 1.000 69 T CA -0.491 61.781 62.100 0.288 0.000 0.977 69 T CB 1.784 70.728 68.868 0.126 0.000 0.979 69 T HN 0.481 nan 8.240 nan 0.000 0.446 70 I N 3.180 123.972 120.570 0.370 0.000 2.474 70 I HA 0.716 4.886 4.170 0.001 0.000 0.294 70 I C -0.257 176.004 176.117 0.239 0.000 1.005 70 I CA -0.140 61.324 61.300 0.272 0.000 1.113 70 I CB 1.165 39.287 38.000 0.204 0.000 1.289 70 I HN 0.811 nan 8.210 nan 0.000 0.436 71 S N 7.242 123.116 115.700 0.290 0.000 2.671 71 S HA 0.784 5.254 4.470 0.001 0.000 0.277 71 S C -1.124 173.689 174.600 0.354 0.000 1.165 71 S CA -0.943 57.419 58.200 0.269 0.000 0.822 71 S CB 2.259 65.595 63.200 0.228 0.000 1.150 71 S HN 0.885 nan 8.310 nan 0.000 0.479 72 R N 0.132 120.820 120.500 0.314 0.000 2.643 72 R HA 0.553 4.893 4.340 0.001 0.000 0.269 72 R C -2.299 174.176 176.300 0.292 0.000 1.037 72 R CA -0.645 55.632 56.100 0.295 0.000 0.894 72 R CB 1.490 31.907 30.300 0.195 0.000 1.238 72 R HN 0.623 nan 8.270 nan 0.000 0.459 73 D N 2.288 122.864 120.400 0.294 0.000 2.434 73 D HA 0.161 4.801 4.640 0.001 0.000 0.275 73 D C -0.226 176.199 176.300 0.209 0.000 1.172 73 D CA -0.463 53.686 54.000 0.248 0.000 0.916 73 D CB 0.756 41.744 40.800 0.314 0.000 1.041 73 D HN 0.548 nan 8.370 nan 0.000 0.501 74 N N 0.893 119.723 118.700 0.217 0.000 2.247 74 N HA -0.217 4.524 4.740 0.001 0.000 0.189 74 N C 1.759 177.370 175.510 0.168 0.000 1.009 74 N CA 1.052 54.255 53.050 0.254 0.000 0.872 74 N CB 0.014 38.588 38.487 0.146 0.000 0.980 74 N HN 0.476 nan 8.380 nan 0.000 0.436 75 S N 0.845 116.611 115.700 0.111 0.000 2.399 75 S HA -0.077 4.393 4.470 0.001 0.000 0.231 75 S C 1.360 175.982 174.600 0.036 0.000 1.022 75 S CA 0.855 59.096 58.200 0.068 0.000 0.983 75 S CB 0.074 63.311 63.200 0.061 0.000 0.803 75 S HN 0.322 nan 8.310 nan 0.000 0.480 76 K N 0.679 121.094 120.400 0.026 0.000 2.358 76 K HA 0.227 4.547 4.320 0.001 0.000 0.200 76 K C -0.235 176.257 176.600 -0.180 0.000 1.030 76 K CA -0.018 56.242 56.287 -0.045 0.000 1.097 76 K CB 0.029 32.523 32.500 -0.010 0.000 0.862 76 K HN 0.270 nan 8.250 nan 0.000 0.534 77 N N 1.993 120.574 118.700 -0.199 0.000 2.725 77 N HA -0.120 4.620 4.740 0.001 0.000 0.251 77 N C -1.101 173.738 175.510 -1.119 0.000 1.031 77 N CA 1.191 53.831 53.050 -0.684 0.000 0.720 77 N CB -1.367 36.807 38.487 -0.521 0.000 0.930 77 N HN 0.161 nan 8.380 nan 0.000 0.543 78 T N 0.818 114.908 114.554 -0.772 0.000 2.879 78 T HA 0.443 4.794 4.350 0.001 0.000 0.290 78 T C -0.024 174.338 174.700 -0.563 0.000 0.993 78 T CA -0.630 61.060 62.100 -0.683 0.000 0.975 78 T CB 2.171 70.719 68.868 -0.533 0.000 0.981 78 T HN 0.201 nan 8.240 nan 0.000 0.439 79 L N 4.202 125.201 121.223 -0.373 0.000 2.375 79 L HA 0.677 5.017 4.340 0.001 0.000 0.271 79 L C -1.557 175.229 176.870 -0.140 0.000 1.107 79 L CA -0.172 54.611 54.840 -0.095 0.000 0.806 79 L CB 0.172 42.176 42.059 -0.092 0.000 1.146 79 L HN 0.557 nan 8.230 nan 0.000 0.447 80 Y N 4.353 124.886 120.300 0.389 0.000 2.602 80 Y HA 0.740 5.290 4.550 0.000 0.000 0.342 80 Y C -0.912 175.264 175.900 0.461 0.000 1.029 80 Y CA -1.042 57.285 58.100 0.379 0.000 1.080 80 Y CB 1.887 40.457 38.460 0.183 0.000 1.284 80 Y HN 0.533 nan 8.280 nan 0.000 0.485 81 L N 2.362 123.740 121.223 0.259 0.000 2.541 81 L HA 0.458 4.798 4.340 0.001 0.000 0.266 81 L C -1.415 175.285 176.870 -0.283 0.000 0.966 81 L CA -0.576 54.144 54.840 -0.201 0.000 0.871 81 L CB 1.713 43.114 42.059 -1.097 0.000 1.232 81 L HN 0.662 nan 8.230 nan 0.000 0.408 82 Q N 4.798 124.491 119.800 -0.180 0.000 2.331 82 Q HA 0.598 4.938 4.340 0.001 0.000 0.257 82 Q C -1.269 174.564 176.000 -0.279 0.000 0.957 82 Q CA 0.204 55.893 55.803 -0.190 0.000 0.923 82 Q CB 1.119 29.806 28.738 -0.084 0.000 1.212 82 Q HN 0.683 nan 8.270 nan 0.000 0.443 83 M N 4.148 123.521 119.600 -0.379 0.000 2.088 83 M HA 0.435 4.916 4.480 0.001 0.000 0.346 83 M C -0.742 175.524 176.300 -0.056 0.000 1.111 83 M CA -0.471 54.597 55.300 -0.388 0.000 1.017 83 M CB 1.008 33.206 32.600 -0.670 0.000 1.568 83 M HN 0.492 nan 8.290 nan 0.000 0.445 84 N N 0.947 119.717 118.700 0.117 0.000 2.335 84 N HA 0.382 5.123 4.740 0.001 0.000 0.304 84 N C -0.495 175.072 175.510 0.094 0.000 1.135 84 N CA -0.330 52.762 53.050 0.070 0.000 0.817 84 N CB 1.982 40.489 38.487 0.034 0.000 1.294 84 N HN 0.650 nan 8.380 nan 0.000 0.497 85 S N 0.035 115.760 115.700 0.041 0.000 3.711 85 S HA -0.171 4.299 4.470 0.001 0.000 0.374 85 S C 0.250 174.874 174.600 0.041 0.000 0.969 85 S CA 0.046 58.259 58.200 0.022 0.000 1.198 85 S CB -1.616 61.582 63.200 -0.002 0.000 0.903 85 S HN 0.430 nan 8.310 nan 0.000 0.493 86 L N 1.089 122.350 121.223 0.063 0.000 2.525 86 L HA 0.129 4.469 4.340 0.001 0.000 0.278 86 L C 1.163 178.062 176.870 0.049 0.000 1.218 86 L CA 0.757 55.649 54.840 0.088 0.000 0.878 86 L CB 0.219 42.317 42.059 0.064 0.000 1.127 86 L HN 0.357 nan 8.230 nan 0.000 0.492 87 R N 1.833 122.364 120.500 0.051 0.000 2.778 87 R HA 0.467 4.807 4.340 0.001 0.000 0.277 87 R C 0.683 177.013 176.300 0.051 0.000 0.977 87 R CA -0.440 55.676 56.100 0.027 0.000 0.950 87 R CB 1.468 31.764 30.300 -0.007 0.000 1.165 87 R HN 0.722 nan 8.270 nan 0.000 0.474 88 A N 1.616 124.460 122.820 0.040 0.000 2.070 88 A HA -0.180 4.140 4.320 0.001 0.000 0.220 88 A C 2.083 179.706 177.584 0.065 0.000 1.159 88 A CA 2.025 54.093 52.037 0.052 0.000 0.656 88 A CB -0.719 18.302 19.000 0.035 0.000 0.800 88 A HN 0.907 nan 8.150 nan 0.000 0.453 89 E N 0.282 120.512 120.200 0.050 0.000 2.268 89 E HA -0.178 4.172 4.350 0.001 0.000 0.195 89 E C 1.329 177.980 176.600 0.086 0.000 0.995 89 E CA 1.250 57.681 56.400 0.051 0.000 0.836 89 E CB -0.684 29.029 29.700 0.021 0.000 0.763 89 E HN 0.680 nan 8.360 nan 0.000 0.491 90 D N 0.281 120.754 120.400 0.121 0.000 2.363 90 D HA -0.012 4.628 4.640 0.001 0.000 0.220 90 D C 0.238 176.713 176.300 0.292 0.000 0.994 90 D CA 0.543 54.689 54.000 0.244 0.000 0.890 90 D CB -0.132 40.848 40.800 0.300 0.000 0.906 90 D HN 0.275 nan 8.370 nan 0.000 0.530 91 T N 1.435 116.102 114.554 0.187 0.000 2.829 91 T HA 0.429 4.780 4.350 0.001 0.000 0.293 91 T C 0.285 175.069 174.700 0.139 0.000 0.970 91 T CA 0.116 62.321 62.100 0.175 0.000 1.168 91 T CB 0.791 69.743 68.868 0.140 0.000 0.911 91 T HN 0.197 nan 8.240 nan 0.000 0.535 92 A N 3.103 126.007 122.820 0.141 0.000 2.415 92 A HA 0.538 4.858 4.320 0.001 0.000 0.294 92 A C -1.258 176.296 177.584 -0.050 0.000 1.019 92 A CA -0.814 51.212 52.037 -0.020 0.000 0.603 92 A CB 0.571 19.462 19.000 -0.182 0.000 1.382 92 A HN 0.542 nan 8.150 nan 0.000 0.483 93 V N 1.229 121.031 119.914 -0.187 0.000 2.406 93 V HA 0.381 4.502 4.120 0.001 0.000 0.272 93 V C -0.955 174.878 176.094 -0.434 0.000 1.043 93 V CA 0.132 62.282 62.300 -0.250 0.000 0.915 93 V CB 0.328 31.940 31.823 -0.352 0.000 0.988 93 V HN 0.626 nan 8.190 nan 0.000 0.466 94 Y N 4.808 124.989 120.300 -0.199 0.000 2.326 94 Y HA 0.524 5.074 4.550 0.000 0.000 0.337 94 Y C -0.222 175.737 175.900 0.098 0.000 1.023 94 Y CA -0.114 57.958 58.100 -0.047 0.000 1.143 94 Y CB 1.038 39.439 38.460 -0.099 0.000 1.183 94 Y HN 0.523 nan 8.280 nan 0.000 0.485 95 Y N 1.909 122.489 120.300 0.467 0.000 2.468 95 Y HA 0.551 5.101 4.550 0.001 0.000 0.342 95 Y C -0.018 176.124 175.900 0.405 0.000 1.021 95 Y CA -1.673 56.694 58.100 0.445 0.000 1.079 95 Y CB 1.378 40.100 38.460 0.436 0.000 1.226 95 Y HN 0.666 nan 8.280 nan 0.000 0.460 96 c N 0.712 119.472 118.600 0.266 0.000 2.456 96 c HA 1.032 5.602 4.570 0.001 0.000 0.325 96 c C -0.312 173.649 174.090 -0.215 0.000 1.217 96 c CA -0.905 55.252 56.329 -0.286 0.000 1.687 96 c CB 0.349 42.415 42.510 -0.740 0.000 2.270 96 c HN 1.054 nan 8.230 nan 0.000 0.499 97 A N 3.056 125.646 122.820 -0.382 0.000 2.488 97 A HA 0.789 5.110 4.320 0.001 0.000 0.298 97 A C -0.617 176.702 177.584 -0.441 0.000 1.044 97 A CA -0.645 51.075 52.037 -0.528 0.000 0.693 97 A CB 1.036 19.306 19.000 -1.217 0.000 1.272 97 A HN 1.143 nan 8.150 nan 0.000 0.402 98 K N 0.706 120.865 120.400 -0.401 0.000 2.090 98 K HA 0.736 5.057 4.320 0.001 0.000 0.249 98 K C -0.114 176.196 176.600 -0.483 0.000 0.995 98 K CA -0.553 55.491 56.287 -0.404 0.000 0.914 98 K CB 1.382 33.554 32.500 -0.547 0.000 1.057 98 K HN 0.871 nan 8.250 nan 0.000 0.462 99 V N -0.463 119.198 119.914 -0.422 0.000 2.567 99 V HA 0.207 4.327 4.120 0.001 0.000 0.289 99 V C 1.285 177.162 176.094 -0.361 0.000 1.049 99 V CA -0.723 61.346 62.300 -0.386 0.000 0.969 99 V CB 1.413 33.062 31.823 -0.291 0.000 0.995 99 V HN 1.014 nan 8.190 nan 0.000 0.471 100 K N 2.253 122.371 120.400 -0.469 0.000 2.103 100 K HA -0.003 4.317 4.320 0.001 0.000 0.207 100 K C 0.088 176.420 176.600 -0.447 0.000 1.048 100 K CA 1.501 57.409 56.287 -0.632 0.000 0.930 100 K CB -0.002 31.885 32.500 -1.021 0.000 0.716 100 K HN 0.726 nan 8.250 nan 0.000 0.444 101 F N -2.289 117.662 119.950 0.002 0.000 2.712 101 F HA 0.226 4.753 4.527 0.001 0.000 0.367 101 F C 0.270 175.945 175.800 -0.209 0.000 1.132 101 F CA -1.373 56.622 58.000 -0.008 0.000 1.066 101 F CB 0.610 39.623 39.000 0.022 0.000 1.416 101 F HN -0.244 nan 8.300 nan 0.000 0.515 102 Y N -0.322 120.048 120.300 0.115 0.000 2.495 102 Y HA 0.145 4.695 4.550 0.001 0.000 0.293 102 Y C -0.208 175.663 175.900 -0.049 0.000 1.186 102 Y CA -0.471 57.562 58.100 -0.112 0.000 1.266 102 Y CB -0.289 38.032 38.460 -0.232 0.000 1.101 102 Y HN 0.286 nan 8.280 nan 0.000 0.517 103 D N -0.733 119.747 120.400 0.134 0.000 2.375 103 D HA 0.277 4.918 4.640 0.001 0.000 0.247 103 D C -2.189 174.151 176.300 0.067 0.000 1.061 103 D CA -2.626 51.427 54.000 0.090 0.000 0.834 103 D CB 2.118 42.970 40.800 0.088 0.000 1.247 103 D HN -0.193 nan 8.370 nan 0.000 0.489 104 P HA -0.067 nan 4.420 nan 0.000 0.226 104 P C 0.764 178.063 177.300 -0.002 0.000 1.146 104 P CA 1.234 64.345 63.100 0.019 0.000 0.773 104 P CB 0.146 31.853 31.700 0.011 0.000 0.772 105 T N -4.960 109.604 114.554 0.017 0.000 3.069 105 T HA 0.434 4.784 4.350 0.001 0.000 0.252 105 T C 0.811 175.528 174.700 0.028 0.000 1.053 105 T CA -0.305 61.799 62.100 0.007 0.000 0.964 105 T CB -0.382 68.493 68.868 0.011 0.000 1.005 105 T HN -0.001 nan 8.240 nan 0.000 0.532 106 A N 3.736 126.587 122.820 0.052 0.000 2.462 106 A HA 0.555 4.876 4.320 0.001 0.000 0.243 106 A C -1.491 176.024 177.584 -0.115 0.000 1.076 106 A CA -1.253 50.798 52.037 0.023 0.000 0.773 106 A CB -0.048 18.961 19.000 0.014 0.000 1.010 106 A HN 0.421 nan 8.150 nan 0.000 0.493 107 P HA 0.118 nan 4.420 nan 0.000 0.275 107 P C -0.872 176.279 177.300 -0.248 0.000 1.270 107 P CA -0.446 62.563 63.100 -0.152 0.000 0.791 107 P CB 0.410 32.033 31.700 -0.129 0.000 1.089 108 N N 0.684 119.263 118.700 -0.202 0.000 2.500 108 N HA 0.064 4.804 4.740 0.001 0.000 0.236 108 N C 0.765 176.125 175.510 -0.250 0.000 1.022 108 N CA -0.298 52.551 53.050 -0.336 0.000 0.935 108 N CB 0.171 38.361 38.487 -0.494 0.000 1.147 108 N HN 0.371 nan 8.380 nan 0.000 0.512 109 D N 1.000 121.153 120.400 -0.412 0.000 2.347 109 D HA -0.131 4.510 4.640 0.001 0.000 0.215 109 D C -0.487 175.325 176.300 -0.814 0.000 0.976 109 D CA 0.933 54.582 54.000 -0.584 0.000 0.884 109 D CB 0.065 40.426 40.800 -0.732 0.000 0.915 109 D HN 0.346 nan 8.370 nan 0.000 0.526 110 Y N -1.060 119.149 120.300 -0.152 0.000 2.401 110 Y HA 0.395 4.946 4.550 0.000 0.000 0.330 110 Y C -1.053 174.828 175.900 -0.032 0.000 1.071 110 Y CA -1.332 56.743 58.100 -0.042 0.000 1.049 110 Y CB 1.145 39.477 38.460 -0.213 0.000 1.239 110 Y HN -0.217 nan 8.280 nan 0.000 0.437 111 W N 1.361 122.658 121.300 -0.006 0.000 2.689 111 W HA 0.751 5.412 4.660 0.001 0.000 0.340 111 W C 0.524 177.052 176.519 0.016 0.000 1.060 111 W CA -1.342 55.973 57.345 -0.050 0.000 1.218 111 W CB 1.198 30.540 29.460 -0.197 0.000 1.410 111 W HN 0.696 nan 8.180 nan 0.000 0.528 112 G N -0.017 108.963 108.800 0.299 0.000 2.516 112 G HA2 0.414 4.374 3.960 0.001 0.000 0.276 112 G HA3 0.414 4.374 3.960 0.001 0.000 0.276 112 G C 0.569 175.671 174.900 0.338 0.000 1.390 112 G CA 0.355 45.613 45.100 0.264 0.000 1.050 112 G HN 0.602 nan 8.290 nan 0.000 0.519 113 Q N -1.970 118.002 119.800 0.286 0.000 2.402 113 Q HA 0.479 4.820 4.340 0.001 0.000 0.206 113 Q C 1.353 177.574 176.000 0.367 0.000 0.919 113 Q CA 1.476 57.451 55.803 0.287 0.000 0.923 113 Q CB -0.275 28.558 28.738 0.160 0.000 1.048 113 Q HN 2.630 nan 8.270 nan 0.000 0.515 114 G N -1.566 107.428 108.800 0.323 0.000 2.650 114 G HA2 0.190 4.151 3.960 0.001 0.000 0.686 114 G HA3 0.190 4.151 3.960 0.001 0.000 0.686 114 G C -0.301 174.626 174.900 0.045 0.000 1.205 114 G CA -0.122 45.019 45.100 0.067 0.000 0.781 114 G HN 0.853 nan 8.290 nan 0.000 0.648 115 T N 1.394 115.968 114.554 0.033 0.000 2.881 115 T HA 0.557 4.908 4.350 0.001 0.000 0.291 115 T C 0.162 174.884 174.700 0.037 0.000 0.990 115 T CA -0.582 61.547 62.100 0.049 0.000 0.976 115 T CB 0.819 69.737 68.868 0.083 0.000 0.970 115 T HN 0.857 nan 8.240 nan 0.000 0.438 116 L N 6.587 127.815 121.223 0.009 0.000 2.361 116 L HA 0.498 4.838 4.340 0.001 0.000 0.278 116 L C -0.711 176.186 176.870 0.046 0.000 1.113 116 L CA -0.209 54.641 54.840 0.016 0.000 0.849 116 L CB 0.668 42.717 42.059 -0.017 0.000 1.155 116 L HN 0.436 nan 8.230 nan 0.000 0.452 117 V N 3.847 123.828 119.914 0.111 0.000 2.398 117 V HA 0.391 4.511 4.120 0.001 0.000 0.286 117 V C 0.063 176.218 176.094 0.101 0.000 1.026 117 V CA -0.511 61.843 62.300 0.090 0.000 0.868 117 V CB 1.818 33.700 31.823 0.099 0.000 0.982 117 V HN 0.787 nan 8.190 nan 0.000 0.443 118 T N 3.838 118.436 114.554 0.073 0.000 2.912 118 T HA 0.368 4.718 4.350 0.001 0.000 0.326 118 T C -0.314 174.437 174.700 0.085 0.000 1.080 118 T CA -0.382 61.779 62.100 0.100 0.000 1.000 118 T CB 1.140 70.075 68.868 0.112 0.000 1.008 118 T HN 0.316 nan 8.240 nan 0.000 0.473 119 V N 3.399 123.368 119.914 0.091 0.000 2.339 119 V HA 0.606 4.726 4.120 0.001 0.000 0.261 119 V C 0.374 176.507 176.094 0.064 0.000 1.058 119 V CA -0.230 62.110 62.300 0.068 0.000 0.897 119 V CB 0.441 32.307 31.823 0.071 0.000 1.052 119 V HN 0.889 nan 8.190 nan 0.000 0.480 120 S N 2.871 118.602 115.700 0.052 0.000 2.541 120 S HA 0.414 4.884 4.470 0.001 0.000 0.271 120 S C 0.880 175.494 174.600 0.023 0.000 1.133 120 S CA 0.064 58.287 58.200 0.038 0.000 0.876 120 S CB 2.254 65.487 63.200 0.055 0.000 1.105 120 S HN 0.782 nan 8.310 nan 0.000 0.470 121 S N 2.230 117.936 115.700 0.009 0.000 2.562 121 S HA 0.268 4.738 4.470 0.001 0.000 0.221 121 S C 1.073 175.676 174.600 0.004 0.000 0.975 121 S CA 0.097 58.300 58.200 0.005 0.000 0.918 121 S CB -0.487 62.712 63.200 -0.002 0.000 0.772 121 S HN 0.969 nan 8.310 nan 0.000 0.531 122 G N 1.732 110.535 108.800 0.005 0.000 2.616 122 G HA2 0.470 4.431 3.960 0.001 0.000 0.268 122 G HA3 0.470 4.431 3.960 0.001 0.000 0.268 122 G C -0.212 174.701 174.900 0.022 0.000 1.213 122 G CA -0.186 44.917 45.100 0.006 0.000 0.926 122 G HN 0.520 nan 8.290 nan 0.000 0.523 123 S N -1.075 114.640 115.700 0.025 0.000 2.593 123 S HA 0.671 5.141 4.470 0.001 0.000 0.297 123 S C 0.229 174.863 174.600 0.057 0.000 1.112 123 S CA -0.148 58.073 58.200 0.035 0.000 1.043 123 S CB 1.691 64.906 63.200 0.025 0.000 1.054 123 S HN 1.431 nan 8.310 nan 0.000 0.516 124 A N 2.247 125.108 122.820 0.068 0.000 2.537 124 A HA 0.499 4.820 4.320 0.001 0.000 0.260 124 A C 0.658 178.305 177.584 0.105 0.000 1.082 124 A CA 0.037 52.136 52.037 0.105 0.000 0.765 124 A CB -1.149 17.903 19.000 0.086 0.000 1.019 124 A HN 1.563 nan 8.150 nan 0.000 0.507 125 S N 1.567 117.348 115.700 0.134 0.000 2.569 125 S HA 0.836 5.307 4.470 0.001 0.000 0.280 125 S C -0.144 174.490 174.600 0.056 0.000 1.111 125 S CA -0.237 58.014 58.200 0.085 0.000 0.887 125 S CB 1.581 64.807 63.200 0.044 0.000 1.095 125 S HN 1.824 nan 8.310 nan 0.000 0.476 126 A N 1.910 124.729 122.820 -0.001 0.000 2.259 126 A HA 0.878 5.198 4.320 0.001 0.000 0.278 126 A C -2.453 175.040 177.584 -0.152 0.000 1.107 126 A CA -1.755 50.199 52.037 -0.139 0.000 0.828 126 A CB -0.394 18.579 19.000 -0.046 0.000 1.111 126 A HN 0.740 nan 8.150 nan 0.000 0.498 127 P HA 0.392 nan 4.420 nan 0.000 0.283 127 P C -0.919 176.308 177.300 -0.121 0.000 1.271 127 P CA -0.167 62.891 63.100 -0.069 0.000 0.841 127 P CB 1.327 32.921 31.700 -0.177 0.000 1.122 128 T N 1.781 116.250 114.554 -0.141 0.000 2.786 128 T HA 0.457 4.807 4.350 0.001 0.000 0.283 128 T C 0.169 174.566 174.700 -0.505 0.000 0.992 128 T CA -0.475 61.436 62.100 -0.314 0.000 0.954 128 T CB 0.317 68.975 68.868 -0.351 0.000 0.934 128 T HN 0.169 nan 8.240 nan 0.000 0.440 129 L N 3.144 124.095 121.223 -0.453 0.000 2.357 129 L HA 0.659 4.999 4.340 0.001 0.000 0.273 129 L C -0.866 175.692 176.870 -0.520 0.000 1.080 129 L CA -0.764 53.855 54.840 -0.369 0.000 0.803 129 L CB 0.574 42.531 42.059 -0.169 0.000 1.174 129 L HN 0.506 nan 8.230 nan 0.000 0.443 130 F N 1.015 120.995 119.950 0.049 0.000 2.557 130 F HA 0.471 4.999 4.527 0.001 0.000 0.316 130 F C -2.236 173.593 175.800 0.049 0.000 1.141 130 F CA -2.731 55.292 58.000 0.039 0.000 0.922 130 F CB 1.391 40.413 39.000 0.038 0.000 1.194 130 F HN 0.191 nan 8.300 nan 0.000 0.443 131 P HA 0.299 nan 4.420 nan 0.000 0.270 131 P C -0.805 176.587 177.300 0.154 0.000 1.223 131 P CA -0.119 63.082 63.100 0.169 0.000 0.785 131 P CB 0.715 32.492 31.700 0.128 0.000 0.923 132 L N 1.663 122.972 121.223 0.144 0.000 2.492 132 L HA 0.296 4.636 4.340 0.001 0.000 0.258 132 L C -0.866 176.049 176.870 0.076 0.000 1.028 132 L CA -0.739 54.160 54.840 0.097 0.000 0.900 132 L CB 1.443 43.554 42.059 0.087 0.000 1.191 132 L HN 0.060 nan 8.230 nan 0.000 0.459 133 V N 1.031 120.980 119.914 0.058 0.000 2.481 133 V HA 0.340 4.461 4.120 0.001 0.000 0.286 133 V C 0.681 176.788 176.094 0.022 0.000 1.042 133 V CA -0.515 61.811 62.300 0.044 0.000 0.928 133 V CB 1.836 33.687 31.823 0.046 0.000 0.986 133 V HN 0.800 nan 8.190 nan 0.000 0.462 134 S N 3.875 119.583 115.700 0.012 0.000 2.565 134 S HA 0.472 4.942 4.470 0.001 0.000 0.276 134 S C -0.310 174.292 174.600 0.003 0.000 1.326 134 S CA -0.484 57.717 58.200 0.001 0.000 1.045 134 S CB 1.126 64.322 63.200 -0.007 0.000 0.918 134 S HN 0.909 nan 8.310 nan 0.000 0.505 135 C N 1.816 121.116 119.300 -0.000 0.000 3.161 135 C HA 1.007 5.467 4.460 0.001 0.000 0.330 135 C C -0.183 174.806 174.990 -0.002 0.000 1.396 135 C CA 1.068 60.086 59.018 0.000 0.000 1.536 135 C CB 0.772 28.512 27.740 -0.001 0.000 1.978 135 C HN 1.490 nan 8.230 nan 0.000 0.454 136 E N 1.552 121.751 120.200 -0.002 0.000 2.356 136 E HA 0.394 4.745 4.350 0.001 0.000 0.279 136 E C -1.787 174.813 176.600 -0.002 0.000 1.204 136 E CA -0.521 55.877 56.400 -0.002 0.000 0.943 136 E CB -0.224 29.474 29.700 -0.003 0.000 1.184 136 E HN 0.816 nan 8.360 nan 0.000 0.420 143 T N 0.296 114.846 114.554 -0.007 0.000 2.830 143 T HA 0.624 4.974 4.350 0.001 0.000 0.322 143 T C -0.586 174.107 174.700 -0.011 0.000 1.501 143 T CA -0.781 61.315 62.100 -0.007 0.000 1.036 143 T CB 0.953 69.817 68.868 -0.007 0.000 1.379 143 T HN 0.479 nan 8.240 nan 0.000 0.493 144 V N 0.521 120.430 119.914 -0.008 0.000 3.178 144 V HA 0.516 4.636 4.120 0.001 0.000 0.306 144 V C 0.817 176.895 176.094 -0.028 0.000 1.107 144 V CA 0.052 62.346 62.300 -0.011 0.000 1.195 144 V CB 0.125 31.947 31.823 -0.001 0.000 0.993 144 V HN 1.460 nan 8.190 nan 0.000 0.493 145 A N 3.689 126.489 122.820 -0.034 0.000 2.499 145 A HA 0.716 5.037 4.320 0.001 0.000 0.280 145 A C -0.580 176.964 177.584 -0.066 0.000 1.135 145 A CA -0.359 51.640 52.037 -0.063 0.000 0.744 145 A CB 1.297 20.266 19.000 -0.052 0.000 1.213 145 A HN 1.408 nan 8.150 nan 0.000 0.434 146 V N 0.447 120.297 119.914 -0.107 0.000 3.211 146 V HA 1.053 5.173 4.120 0.001 0.000 0.319 146 V C 0.443 176.462 176.094 -0.124 0.000 1.096 146 V CA 0.070 62.325 62.300 -0.074 0.000 1.029 146 V CB 1.374 33.177 31.823 -0.034 0.000 1.137 146 V HN 1.470 nan 8.190 nan 0.000 0.453 147 G N -1.629 107.193 108.800 0.037 0.000 2.788 147 G HA2 0.589 4.550 3.960 0.001 0.000 0.293 147 G HA3 0.589 4.550 3.960 0.001 0.000 0.293 147 G C -1.638 173.526 174.900 0.440 0.000 1.392 147 G CA -0.127 45.053 45.100 0.132 0.000 0.810 147 G HN 1.320 nan 8.290 nan 0.000 0.508 148 c N 0.136 118.943 118.600 0.346 0.000 2.705 148 c HA 0.651 5.221 4.570 0.001 0.000 0.369 148 c C -1.092 173.063 174.090 0.108 0.000 1.069 148 c CA -0.677 55.785 56.329 0.221 0.000 1.260 148 c CB 0.017 42.567 42.510 0.066 0.000 1.764 148 c HN 0.837 nan 8.230 nan 0.000 0.469 149 L N 6.007 127.328 121.223 0.164 0.000 2.265 149 L HA 0.823 5.163 4.340 0.001 0.000 0.289 149 L C 0.191 177.197 176.870 0.227 0.000 1.033 149 L CA 0.380 55.340 54.840 0.200 0.000 0.814 149 L CB 1.201 43.395 42.059 0.224 0.000 1.203 149 L HN 0.858 nan 8.230 nan 0.000 0.423 150 A N 5.681 128.697 122.820 0.327 0.000 2.330 150 A HA 0.818 5.139 4.320 0.001 0.000 0.327 150 A C -0.930 176.874 177.584 0.367 0.000 1.155 150 A CA -0.402 51.790 52.037 0.258 0.000 0.803 150 A CB 1.263 20.404 19.000 0.234 0.000 1.208 150 A HN 0.776 nan 8.150 nan 0.000 0.477 151 Q N 0.390 120.352 119.800 0.269 0.000 2.685 151 Q HA 0.547 4.887 4.340 0.001 0.000 0.301 151 Q C -1.385 174.666 176.000 0.085 0.000 0.924 151 Q CA -0.763 55.163 55.803 0.204 0.000 0.755 151 Q CB 0.703 29.511 28.738 0.118 0.000 1.470 151 Q HN 0.409 nan 8.270 nan 0.000 0.434 152 D N 0.264 120.573 120.400 -0.150 0.000 2.812 152 D HA -0.142 4.498 4.640 0.001 0.000 0.237 152 D C -1.447 174.815 176.300 -0.062 0.000 1.162 152 D CA 1.659 55.572 54.000 -0.143 0.000 0.740 152 D CB -1.279 39.493 40.800 -0.045 0.000 1.000 152 D HN 0.465 nan 8.370 nan 0.000 0.416 153 F N -1.170 118.745 119.950 -0.059 0.000 2.603 153 F HA 0.862 5.389 4.527 0.000 0.000 0.317 153 F C -1.087 174.741 175.800 0.048 0.000 1.066 153 F CA -1.653 56.257 58.000 -0.150 0.000 0.941 153 F CB 1.419 40.169 39.000 -0.418 0.000 1.291 153 F HN -0.069 nan 8.300 nan 0.000 0.472 154 L N 3.345 124.784 121.223 0.360 0.000 2.549 154 L HA 0.664 5.004 4.340 0.001 0.000 0.259 154 L C -2.803 174.331 176.870 0.441 0.000 0.934 154 L CA -1.793 53.285 54.840 0.397 0.000 0.865 154 L CB 2.627 44.816 42.059 0.218 0.000 1.352 154 L HN 0.510 nan 8.230 nan 0.000 0.410 155 P HA 0.143 nan 4.420 nan 0.000 0.297 155 P C -1.051 176.436 177.300 0.311 0.000 1.303 155 P CA -0.187 63.069 63.100 0.260 0.000 0.753 155 P CB 0.522 32.282 31.700 0.100 0.000 1.281 156 D N -0.119 120.235 120.400 -0.077 0.000 2.470 156 D HA 0.207 4.847 4.640 0.001 0.000 0.226 156 D C -0.651 175.629 176.300 -0.033 0.000 1.196 156 D CA -0.111 53.797 54.000 -0.153 0.000 0.979 156 D CB -1.195 39.007 40.800 -0.996 0.000 1.059 156 D HN 0.227 nan 8.370 nan 0.000 0.515 157 S N 3.369 119.098 115.700 0.048 0.000 2.488 157 S HA 0.311 4.781 4.470 0.001 0.000 0.151 157 S C -0.344 174.172 174.600 -0.141 0.000 1.401 157 S CA -0.911 57.239 58.200 -0.083 0.000 1.221 157 S CB -0.378 62.737 63.200 -0.142 0.000 1.407 157 S HN 0.436 nan 8.310 nan 0.000 0.406 158 I N 1.439 121.901 120.570 -0.180 0.000 2.797 158 I HA 0.740 4.910 4.170 0.001 0.000 0.307 158 I C -1.114 174.825 176.117 -0.298 0.000 1.033 158 I CA -0.348 60.758 61.300 -0.323 0.000 1.071 158 I CB 2.363 39.935 38.000 -0.713 0.000 1.255 158 I HN 0.432 nan 8.210 nan 0.000 0.445 159 T N 5.248 119.586 114.554 -0.360 0.000 2.881 159 T HA 0.476 4.826 4.350 0.001 0.000 0.290 159 T C -0.970 173.527 174.700 -0.339 0.000 1.000 159 T CA -0.182 61.772 62.100 -0.244 0.000 0.978 159 T CB 0.856 69.644 68.868 -0.133 0.000 0.997 159 T HN 0.221 nan 8.240 nan 0.000 0.443 160 F N 2.020 121.950 119.950 -0.034 0.000 2.415 160 F HA 0.615 5.142 4.527 0.001 0.000 0.348 160 F C 0.875 176.659 175.800 -0.026 0.000 1.119 160 F CA -0.376 57.592 58.000 -0.053 0.000 1.069 160 F CB 1.610 40.650 39.000 0.067 0.000 1.124 160 F HN 0.431 nan 8.300 nan 0.000 0.472 161 S N 3.572 119.301 115.700 0.048 0.000 2.536 161 S HA 0.679 5.150 4.470 0.001 0.000 0.287 161 S C -1.883 172.658 174.600 -0.098 0.000 1.101 161 S CA -0.505 57.723 58.200 0.047 0.000 0.950 161 S CB 0.773 63.972 63.200 -0.002 0.000 1.056 161 S HN 0.527 nan 8.310 nan 0.000 0.481 162 W N 2.811 124.118 121.300 0.012 0.000 2.781 162 W HA 0.614 5.274 4.660 0.000 0.000 0.333 162 W C -0.202 176.257 176.519 -0.101 0.000 1.047 162 W CA -0.584 56.741 57.345 -0.033 0.000 1.236 162 W CB 1.626 31.047 29.460 -0.064 0.000 1.394 162 W HN 0.474 nan 8.180 nan 0.000 0.466 163 K N 1.778 122.254 120.400 0.126 0.000 2.443 163 K HA 0.521 4.842 4.320 0.001 0.000 0.251 163 K C -0.772 175.848 176.600 0.033 0.000 0.972 163 K CA -1.063 55.237 56.287 0.022 0.000 0.833 163 K CB 2.525 35.056 32.500 0.052 0.000 1.317 163 K HN 0.386 nan 8.250 nan 0.000 0.441 164 Y N 0.911 121.271 120.300 0.099 0.000 2.370 164 Y HA 0.057 4.607 4.550 0.001 0.000 0.377 164 Y C 1.882 177.799 175.900 0.029 0.000 1.371 164 Y CA -0.113 58.024 58.100 0.061 0.000 1.756 164 Y CB 0.517 38.996 38.460 0.031 0.000 1.693 164 Y HN 0.494 nan 8.280 nan 0.000 0.595 165 K N 0.390 120.902 120.400 0.186 0.000 2.076 165 K HA -0.099 4.221 4.320 0.001 0.000 0.204 165 K C 0.808 177.447 176.600 0.064 0.000 1.051 165 K CA 1.134 57.445 56.287 0.040 0.000 0.949 165 K CB -0.267 32.182 32.500 -0.084 0.000 0.726 165 K HN 0.696 nan 8.250 nan 0.000 0.443 166 N N 0.830 119.577 118.700 0.079 0.000 2.466 166 N HA -0.096 4.644 4.740 0.001 0.000 0.211 166 N C -0.185 175.385 175.510 0.099 0.000 1.256 166 N CA 0.018 53.105 53.050 0.062 0.000 0.840 166 N CB -0.230 38.274 38.487 0.028 0.000 1.079 166 N HN 0.135 nan 8.380 nan 0.000 0.466 167 N N 0.206 118.976 118.700 0.117 0.000 2.678 167 N HA -0.179 4.561 4.740 0.001 0.000 0.249 167 N C -1.232 174.348 175.510 0.116 0.000 1.119 167 N CA 0.413 53.525 53.050 0.104 0.000 0.718 167 N CB -0.779 37.748 38.487 0.067 0.000 1.060 167 N HN 0.349 nan 8.380 nan 0.000 0.552 168 S N 1.228 117.045 115.700 0.194 0.000 2.399 168 S HA 0.111 4.581 4.470 0.001 0.000 0.301 168 S C -0.315 174.357 174.600 0.120 0.000 1.093 168 S CA -0.606 57.713 58.200 0.199 0.000 1.077 168 S CB 1.004 64.377 63.200 0.289 0.000 0.980 168 S HN 0.128 nan 8.310 nan 0.000 0.494 169 D N 2.459 122.889 120.400 0.050 0.000 2.836 169 D HA -0.085 4.556 4.640 0.001 0.000 0.220 169 D C -0.094 176.154 176.300 -0.087 0.000 1.094 169 D CA 1.111 55.108 54.000 -0.004 0.000 0.820 169 D CB 0.430 41.245 40.800 0.026 0.000 1.171 169 D HN 0.416 nan 8.370 nan 0.000 0.507 170 I N 1.786 122.262 120.570 -0.157 0.000 2.328 170 I HA 0.038 4.208 4.170 0.001 0.000 0.287 170 I C 0.433 176.501 176.117 -0.083 0.000 1.012 170 I CA -0.253 60.903 61.300 -0.239 0.000 1.195 170 I CB 1.455 39.210 38.000 -0.407 0.000 1.350 170 I HN 0.079 nan 8.210 nan 0.000 0.464 171 S N 4.139 119.806 115.700 -0.055 0.000 2.475 171 S HA 0.387 4.858 4.470 0.001 0.000 0.249 171 S C 0.283 174.857 174.600 -0.043 0.000 1.298 171 S CA -0.372 57.814 58.200 -0.023 0.000 1.125 171 S CB 0.019 63.221 63.200 0.002 0.000 1.054 171 S HN 0.759 nan 8.310 nan 0.000 0.484 172 S N 0.918 116.570 115.700 -0.079 0.000 2.967 172 S HA 0.109 4.579 4.470 0.001 0.000 0.236 172 S C 0.414 174.941 174.600 -0.120 0.000 0.804 172 S CA -0.183 57.964 58.200 -0.088 0.000 1.223 172 S CB -0.757 62.384 63.200 -0.098 0.000 1.268 172 S HN 0.661 nan 8.310 nan 0.000 0.573 173 T N 0.354 114.848 114.554 -0.099 0.000 2.689 173 T HA 0.558 4.908 4.350 0.001 0.000 0.308 173 T C 0.952 175.640 174.700 -0.020 0.000 1.021 173 T CA -0.403 61.652 62.100 -0.075 0.000 0.973 173 T CB 0.936 69.841 68.868 0.061 0.000 1.113 173 T HN 0.170 nan 8.240 nan 0.000 0.522 174 R N -0.017 120.501 120.500 0.030 0.000 2.502 174 R HA 0.416 4.756 4.340 0.001 0.000 0.174 174 R C 0.945 177.172 176.300 -0.122 0.000 1.201 174 R CA 0.770 56.839 56.100 -0.053 0.000 1.151 174 R CB -0.449 29.842 30.300 -0.015 0.000 1.202 174 R HN 1.170 nan 8.270 nan 0.000 0.509 175 G N 2.161 110.926 108.800 -0.059 0.000 2.599 175 G HA2 -0.106 3.854 3.960 0.001 0.000 0.440 175 G HA3 -0.106 3.854 3.960 0.001 0.000 0.440 175 G C -0.932 173.874 174.900 -0.157 0.000 1.018 175 G CA -0.712 44.381 45.100 -0.012 0.000 1.311 175 G HN 0.033 nan 8.290 nan 0.000 0.604 176 F N 1.421 121.425 119.950 0.090 0.000 2.410 176 F HA 0.540 5.067 4.527 0.001 0.000 0.349 176 F C -1.295 174.588 175.800 0.139 0.000 1.117 176 F CA -2.360 55.697 58.000 0.094 0.000 1.104 176 F CB 1.342 40.386 39.000 0.073 0.000 1.122 176 F HN 0.104 nan 8.300 nan 0.000 0.483 177 P HA 0.075 nan 4.420 nan 0.000 0.264 177 P C -0.378 177.077 177.300 0.258 0.000 1.193 177 P CA 0.036 63.259 63.100 0.205 0.000 0.763 177 P CB 0.472 32.260 31.700 0.146 0.000 0.810 178 S N 0.802 116.661 115.700 0.266 0.000 2.572 178 S HA 0.305 4.776 4.470 0.001 0.000 0.267 178 S C 0.325 175.099 174.600 0.290 0.000 1.361 178 S CA -0.473 57.924 58.200 0.327 0.000 1.009 178 S CB 0.208 63.627 63.200 0.366 0.000 0.888 178 S HN 0.447 nan 8.310 nan 0.000 0.553 179 V N -0.499 119.582 119.914 0.278 0.000 3.007 179 V HA 0.693 4.814 4.120 0.001 0.000 0.311 179 V C -0.939 175.200 176.094 0.075 0.000 1.120 179 V CA -1.213 61.195 62.300 0.180 0.000 0.980 179 V CB 1.609 33.497 31.823 0.109 0.000 1.033 179 V HN 0.605 nan 8.190 nan 0.000 0.429 180 L N 3.440 124.645 121.223 -0.031 0.000 2.260 180 L HA 0.856 5.196 4.340 0.001 0.000 0.289 180 L C 0.408 177.162 176.870 -0.193 0.000 1.057 180 L CA 0.346 55.018 54.840 -0.281 0.000 0.811 180 L CB 0.569 42.483 42.059 -0.242 0.000 1.184 180 L HN 1.183 nan 8.230 nan 0.000 0.429 181 R N 3.543 123.902 120.500 -0.236 0.000 2.625 181 R HA 0.586 4.926 4.340 0.001 0.000 0.286 181 R C 0.402 176.608 176.300 -0.155 0.000 1.406 181 R CA -0.285 55.727 56.100 -0.147 0.000 1.052 181 R CB 0.336 30.580 30.300 -0.093 0.000 1.203 181 R HN 1.504 nan 8.270 nan 0.000 0.502 182 G N 0.274 108.995 108.800 -0.132 0.000 2.303 182 G HA2 0.242 4.203 3.960 0.001 0.000 0.260 182 G HA3 0.242 4.203 3.960 0.001 0.000 0.260 182 G C 1.314 176.134 174.900 -0.134 0.000 1.106 182 G CA 0.990 46.024 45.100 -0.109 0.000 0.900 182 G HN 2.416 nan 8.290 nan 0.000 0.495 183 G N -1.370 107.334 108.800 -0.160 0.000 2.175 183 G HA2 -0.282 3.678 3.960 0.001 0.000 0.265 183 G HA3 -0.282 3.678 3.960 0.001 0.000 0.265 183 G C 0.443 175.203 174.900 -0.233 0.000 0.979 183 G CA 1.703 46.706 45.100 -0.161 0.000 0.663 183 G HN 1.117 nan 8.290 nan 0.000 0.533 184 K N -1.862 118.335 120.400 -0.339 0.000 2.283 184 K HA 0.664 4.984 4.320 0.001 0.000 0.257 184 K C -1.249 174.912 176.600 -0.731 0.000 1.066 184 K CA -1.022 55.005 56.287 -0.432 0.000 0.891 184 K CB 1.300 33.636 32.500 -0.273 0.000 1.438 184 K HN 0.025 nan 8.250 nan 0.000 0.464 185 Y N -0.027 119.946 120.300 -0.545 0.000 2.429 185 Y HA 0.597 5.147 4.550 0.001 0.000 0.342 185 Y C -0.240 175.047 175.900 -1.023 0.000 1.004 185 Y CA -0.706 56.986 58.100 -0.679 0.000 1.075 185 Y CB 2.229 40.345 38.460 -0.572 0.000 1.214 185 Y HN 0.620 nan 8.280 nan 0.000 0.455 186 A N 1.687 124.367 122.820 -0.234 0.000 2.413 186 A HA 1.005 5.325 4.320 0.001 0.000 0.307 186 A C -1.334 176.425 177.584 0.292 0.000 1.087 186 A CA -0.350 51.697 52.037 0.017 0.000 0.750 186 A CB 1.428 20.442 19.000 0.023 0.000 1.296 186 A HN 1.055 nan 8.150 nan 0.000 0.423 187 A N 0.291 123.362 122.820 0.419 0.000 2.594 187 A HA 0.812 5.133 4.320 0.001 0.000 0.296 187 A C -0.346 177.450 177.584 0.354 0.000 1.061 187 A CA 0.181 52.474 52.037 0.426 0.000 0.689 187 A CB 0.880 20.236 19.000 0.593 0.000 1.280 187 A HN 2.097 nan 8.150 nan 0.000 0.406 188 T N -1.320 113.321 114.554 0.144 0.000 2.940 188 T HA 0.852 5.202 4.350 0.001 0.000 0.288 188 T C -0.149 174.379 174.700 -0.286 0.000 1.033 188 T CA -0.316 61.727 62.100 -0.096 0.000 1.033 188 T CB 1.693 70.421 68.868 -0.233 0.000 1.079 188 T HN 1.868 nan 8.240 nan 0.000 0.496 189 S N 0.612 116.058 115.700 -0.424 0.000 2.572 189 S HA 0.565 5.035 4.470 0.001 0.000 0.274 189 S C -1.623 172.964 174.600 -0.023 0.000 1.150 189 S CA -0.641 57.372 58.200 -0.313 0.000 0.944 189 S CB 1.541 64.134 63.200 -1.012 0.000 1.071 189 S HN 0.841 nan 8.310 nan 0.000 0.479 190 Q N 1.759 121.554 119.800 -0.008 0.000 2.423 190 Q HA 0.773 5.114 4.340 0.001 0.000 0.278 190 Q C -1.528 174.263 176.000 -0.348 0.000 1.097 190 Q CA -0.820 54.882 55.803 -0.168 0.000 0.809 190 Q CB 2.485 31.158 28.738 -0.109 0.000 1.391 190 Q HN 0.547 nan 8.270 nan 0.000 0.428 191 V N 2.138 121.715 119.914 -0.561 0.000 2.735 191 V HA 0.508 4.629 4.120 0.001 0.000 0.310 191 V C -1.302 174.603 176.094 -0.315 0.000 1.061 191 V CA -0.899 61.070 62.300 -0.552 0.000 0.913 191 V CB 1.892 33.139 31.823 -0.961 0.000 1.005 191 V HN 0.542 nan 8.190 nan 0.000 0.428 192 L N 5.564 126.665 121.223 -0.203 0.000 2.313 192 L HA 0.699 5.039 4.340 0.001 0.000 0.283 192 L C -0.487 176.333 176.870 -0.083 0.000 1.013 192 L CA -0.245 54.526 54.840 -0.115 0.000 0.816 192 L CB 1.062 43.077 42.059 -0.073 0.000 1.236 192 L HN 0.482 nan 8.230 nan 0.000 0.419 193 L N 4.434 125.629 121.223 -0.047 0.000 2.350 193 L HA 0.688 5.028 4.340 0.001 0.000 0.260 193 L C -2.046 174.829 176.870 0.008 0.000 1.015 193 L CA -1.464 53.377 54.840 0.002 0.000 0.821 193 L CB 2.511 44.597 42.059 0.045 0.000 1.370 193 L HN 0.374 nan 8.230 nan 0.000 0.416 194 P HA 0.235 nan 4.420 nan 0.000 0.342 194 P C -0.585 176.717 177.300 0.005 0.000 1.384 194 P CA -0.196 62.909 63.100 0.008 0.000 0.837 194 P CB 0.564 32.269 31.700 0.009 0.000 2.025 204 E N 0.990 121.181 120.200 -0.015 0.000 2.051 204 E HA -0.078 4.273 4.350 0.001 0.000 0.189 204 E C 0.185 176.855 176.600 0.117 0.000 0.979 204 E CA 1.336 57.771 56.400 0.059 0.000 0.803 204 E CB 0.215 29.989 29.700 0.123 0.000 0.761 204 E HN 0.762 nan 8.360 nan 0.000 0.451 205 H N -0.630 118.487 119.070 0.079 0.000 2.946 205 H HA 0.595 5.151 4.556 0.001 0.000 0.365 205 H C -0.071 175.345 175.328 0.147 0.000 1.197 205 H CA -0.914 55.197 56.048 0.105 0.000 1.131 205 H CB 1.794 31.611 29.762 0.092 0.000 1.849 205 H HN 0.010 nan 8.280 nan 0.000 0.555 206 V N -0.507 119.597 119.914 0.316 0.000 3.267 206 V HA 0.718 4.839 4.120 0.001 0.000 0.317 206 V C -0.349 175.973 176.094 0.379 0.000 1.131 206 V CA -0.904 61.583 62.300 0.313 0.000 1.031 206 V CB 1.406 33.427 31.823 0.329 0.000 1.159 206 V HN 0.555 nan 8.190 nan 0.000 0.454 207 V N 0.621 120.712 119.914 0.296 0.000 2.487 207 V HA 0.459 4.579 4.120 0.001 0.000 0.298 207 V C -0.047 176.041 176.094 -0.009 0.000 1.028 207 V CA -0.372 62.030 62.300 0.170 0.000 0.860 207 V CB 1.215 33.115 31.823 0.128 0.000 0.991 207 V HN 1.251 nan 8.190 nan 0.000 0.427 208 c N 6.148 124.611 118.600 -0.228 0.000 2.365 208 c HA 0.714 5.285 4.570 0.001 0.000 0.351 208 c C -0.210 173.643 174.090 -0.394 0.000 1.240 208 c CA -0.440 55.472 56.329 -0.696 0.000 2.062 208 c CB -0.068 42.003 42.510 -0.732 0.000 2.387 208 c HN 0.968 nan 8.230 nan 0.000 0.537 209 K N 5.024 125.176 120.400 -0.414 0.000 2.482 209 K HA 0.618 4.939 4.320 0.001 0.000 0.251 209 K C -1.110 175.344 176.600 -0.243 0.000 0.936 209 K CA -0.546 55.596 56.287 -0.241 0.000 0.791 209 K CB 1.942 34.343 32.500 -0.164 0.000 1.213 209 K HN 0.698 nan 8.250 nan 0.000 0.428 210 V N -0.742 119.014 119.914 -0.264 0.000 2.735 210 V HA 0.487 4.608 4.120 0.001 0.000 0.310 210 V C -0.836 175.090 176.094 -0.280 0.000 1.061 210 V CA -0.872 61.195 62.300 -0.388 0.000 0.913 210 V CB 1.955 33.443 31.823 -0.557 0.000 1.005 210 V HN 0.756 nan 8.190 nan 0.000 0.428 211 Q N 2.084 121.716 119.800 -0.280 0.000 2.293 211 Q HA 0.608 4.949 4.340 0.001 0.000 0.261 211 Q C -1.446 174.460 176.000 -0.158 0.000 0.960 211 Q CA -0.440 55.254 55.803 -0.182 0.000 0.882 211 Q CB 1.777 30.424 28.738 -0.151 0.000 1.275 211 Q HN 1.003 nan 8.270 nan 0.000 0.445 212 H N 1.889 120.828 119.070 -0.218 0.000 3.038 212 H HA 0.236 4.793 4.556 0.001 0.000 0.362 212 H C -2.252 173.002 175.328 -0.124 0.000 1.167 212 H CA -1.598 54.326 56.048 -0.206 0.000 1.197 212 H CB 1.936 31.546 29.762 -0.252 0.000 1.840 212 H HN 0.321 nan 8.280 nan 0.000 0.540 213 P HA -0.109 nan 4.420 nan 0.000 0.218 213 P C -0.278 176.967 177.300 -0.090 0.000 1.146 213 P CA 1.339 64.257 63.100 -0.304 0.000 0.813 213 P CB 0.222 31.691 31.700 -0.384 0.000 0.778 214 N N -0.908 117.854 118.700 0.103 0.000 2.380 214 N HA 0.421 5.162 4.740 0.001 0.000 0.255 214 N C -0.152 175.422 175.510 0.106 0.000 1.158 214 N CA 0.228 53.365 53.050 0.145 0.000 0.878 214 N CB 0.442 39.057 38.487 0.213 0.000 1.138 214 N HN 0.010 nan 8.380 nan 0.000 0.509 215 G N 0.391 109.229 108.800 0.064 0.000 3.239 215 G HA2 -0.147 3.814 3.960 0.001 0.000 0.666 215 G HA3 -0.147 3.814 3.960 0.001 0.000 0.666 215 G C -1.431 173.465 174.900 -0.007 0.000 1.313 215 G CA -1.162 43.947 45.100 0.015 0.000 1.001 215 G HN 0.167 nan 8.290 nan 0.000 0.573 216 N N 1.585 120.263 118.700 -0.037 0.000 2.518 216 N HA 0.650 5.391 4.740 0.001 0.000 0.283 216 N C 0.077 175.537 175.510 -0.083 0.000 1.119 216 N CA -0.368 52.640 53.050 -0.069 0.000 0.983 216 N CB 1.277 39.721 38.487 -0.071 0.000 1.139 216 N HN 0.452 nan 8.380 nan 0.000 0.465 217 K N 1.012 121.342 120.400 -0.118 0.000 2.340 217 K HA 0.466 4.786 4.320 0.001 0.000 0.244 217 K C -0.525 176.000 176.600 -0.126 0.000 0.973 217 K CA -0.571 55.645 56.287 -0.118 0.000 0.828 217 K CB 2.494 34.910 32.500 -0.140 0.000 1.226 217 K HN 0.578 nan 8.250 nan 0.000 0.437 218 E N 0.820 120.957 120.200 -0.105 0.000 2.378 218 E HA 0.531 4.882 4.350 0.001 0.000 0.265 218 E C -1.487 175.056 176.600 -0.095 0.000 0.932 218 E CA -0.731 55.608 56.400 -0.101 0.000 0.795 218 E CB 2.003 31.663 29.700 -0.067 0.000 1.296 218 E HN 0.355 nan 8.360 nan 0.000 0.438 219 K N 1.096 121.442 120.400 -0.091 0.000 2.589 219 K HA 0.254 4.574 4.320 0.001 0.000 0.265 219 K C -2.268 174.308 176.600 -0.039 0.000 0.935 219 K CA -0.506 55.739 56.287 -0.069 0.000 0.850 219 K CB 1.356 33.810 32.500 -0.076 0.000 1.372 219 K HN 0.315 nan 8.250 nan 0.000 0.420 220 D N 1.908 122.284 120.400 -0.040 0.000 2.198 220 D HA 0.364 5.004 4.640 0.001 0.000 0.245 220 D C -0.848 175.467 176.300 0.026 0.000 1.079 220 D CA -0.164 53.810 54.000 -0.043 0.000 0.854 220 D CB 1.715 42.305 40.800 -0.349 0.000 1.148 220 D HN 0.199 nan 8.370 nan 0.000 0.456 221 V N 4.897 124.906 119.914 0.158 0.000 2.407 221 V HA 0.304 4.424 4.120 0.001 0.000 0.291 221 V C -2.201 174.027 176.094 0.223 0.000 1.018 221 V CA -1.829 60.589 62.300 0.196 0.000 0.842 221 V CB 1.951 33.955 31.823 0.301 0.000 0.996 221 V HN 0.367 nan 8.190 nan 0.000 0.426 222 P HA 0.328 nan 4.420 nan 0.000 0.269 222 P C -0.912 176.465 177.300 0.128 0.000 1.209 222 P CA 0.178 63.369 63.100 0.151 0.000 0.776 222 P CB 0.575 32.333 31.700 0.097 0.000 0.876 223 L N 2.042 123.334 121.223 0.115 0.000 2.341 223 L HA 0.679 5.019 4.340 0.001 0.000 0.254 223 L C -1.960 174.947 176.870 0.061 0.000 1.040 223 L CA -2.009 52.880 54.840 0.081 0.000 0.837 223 L CB 0.944 43.053 42.059 0.083 0.000 1.425 223 L HN 0.281 nan 8.230 nan 0.000 0.414 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 63.119 63.100 0.031 0.000 0.800 224 P CB 0.000 31.713 31.700 0.022 0.000 0.726