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 2v1c_1_C DATA FIRST_RESID 3 DATA SEQUENCE SRTANRSGIV IRRRVTPAGD IIVTLLTPQG KLKAIARGXX XXXLSSSLNL DATA SEQUENCE FHHVGVQVYQ GPHNDLASVK QAVLEGALPT LAEPERYAFA HLMAEFADAL DATA SEQUENCE FQEGEFSEQA FDLFAASLRG VAHQPDPEWV ALVMSYKLLG LAGVIPQTAR DATA SEQUENCE CARCGAPDPE HPDPLGGQLL CSKCAALPPY PPAVLDFLRH AVRRTVRASF DATA SEQUENCE EQPVPSADRP ALWRALEKFV TVQVGGVHSW RQLV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.622 174.600 0.036 0.000 1.055 3 S CA 0.000 58.208 58.200 0.014 0.000 1.107 3 S CB 0.000 63.208 63.200 0.013 0.000 0.593 4 R N 2.471 123.002 120.500 0.052 0.000 2.752 4 R HA 0.159 4.499 4.340 -0.001 0.000 0.279 4 R C 0.674 177.004 176.300 0.051 0.000 1.212 4 R CA 0.552 56.663 56.100 0.019 0.000 1.169 4 R CB 0.271 30.549 30.300 -0.036 0.000 1.286 4 R HN 0.587 nan 8.270 nan 0.000 0.564 5 T N -1.982 112.638 114.554 0.110 0.000 2.918 5 T HA 0.701 5.051 4.350 -0.001 0.000 0.283 5 T C -0.072 174.650 174.700 0.038 0.000 1.001 5 T CA -0.671 61.492 62.100 0.105 0.000 1.041 5 T CB 2.021 70.969 68.868 0.133 0.000 1.028 5 T HN 0.147 nan 8.240 nan 0.000 0.511 6 A N 2.276 125.109 122.820 0.022 0.000 2.539 6 A HA 0.684 5.004 4.320 -0.001 0.000 0.296 6 A C -0.775 176.813 177.584 0.007 0.000 1.073 6 A CA -1.207 50.832 52.037 0.004 0.000 0.700 6 A CB 1.140 20.131 19.000 -0.016 0.000 1.296 6 A HN 0.926 nan 8.150 nan 0.000 0.405 7 N N 1.006 119.708 118.700 0.004 0.000 2.438 7 N HA 0.585 5.325 4.740 -0.001 0.000 0.282 7 N C -0.598 174.908 175.510 -0.006 0.000 1.037 7 N CA -0.527 52.526 53.050 0.005 0.000 0.942 7 N CB 0.974 39.467 38.487 0.010 0.000 1.136 7 N HN 0.447 nan 8.380 nan 0.000 0.481 8 R N 0.688 121.184 120.500 -0.007 0.000 2.744 8 R HA 0.534 4.874 4.340 -0.001 0.000 0.279 8 R C -1.048 175.243 176.300 -0.015 0.000 0.977 8 R CA -0.745 55.340 56.100 -0.025 0.000 0.906 8 R CB 1.881 32.158 30.300 -0.038 0.000 1.197 8 R HN 0.739 nan 8.270 nan 0.000 0.463 9 S N -0.479 115.199 115.700 -0.037 0.000 2.526 9 S HA 0.934 5.403 4.470 -0.001 0.000 0.293 9 S C -0.133 174.375 174.600 -0.153 0.000 1.092 9 S CA -0.476 57.720 58.200 -0.006 0.000 0.980 9 S CB 2.687 65.956 63.200 0.115 0.000 1.048 9 S HN 0.876 nan 8.310 nan 0.000 0.483 10 G N 0.867 109.525 108.800 -0.237 0.000 2.340 10 G HA2 0.486 4.445 3.960 -0.001 0.000 0.299 10 G HA3 0.486 4.445 3.960 -0.001 0.000 0.299 10 G C -2.003 172.765 174.900 -0.220 0.000 1.291 10 G CA -0.872 44.066 45.100 -0.270 0.000 0.841 10 G HN 0.821 nan 8.290 nan 0.000 0.500 11 I N 0.622 121.262 120.570 0.116 0.000 2.433 11 I HA 0.375 4.544 4.170 -0.001 0.000 0.292 11 I C 0.079 176.310 176.117 0.189 0.000 1.001 11 I CA -1.103 60.317 61.300 0.201 0.000 1.119 11 I CB 2.167 40.424 38.000 0.428 0.000 1.289 11 I HN 0.194 nan 8.210 nan 0.000 0.438 12 V N 6.888 126.889 119.914 0.146 0.000 2.421 12 V HA 0.022 4.142 4.120 -0.001 0.000 0.271 12 V C 1.087 177.228 176.094 0.078 0.000 1.031 12 V CA 0.249 62.587 62.300 0.064 0.000 1.032 12 V CB 0.311 32.132 31.823 -0.004 0.000 1.009 12 V HN 0.727 nan 8.190 nan 0.000 0.477 13 I N 1.634 122.249 120.570 0.075 0.000 4.035 13 I HA 0.464 4.633 4.170 -0.001 0.000 0.321 13 I C 0.908 177.038 176.117 0.023 0.000 1.289 13 I CA 0.327 61.701 61.300 0.123 0.000 1.236 13 I CB 0.251 38.322 38.000 0.118 0.000 1.076 13 I HN 0.466 nan 8.210 nan 0.000 0.418 14 R N 1.468 121.953 120.500 -0.025 0.000 2.680 14 R HA 0.573 4.912 4.340 -0.001 0.000 0.269 14 R C -1.436 174.833 176.300 -0.051 0.000 1.026 14 R CA -0.783 55.298 56.100 -0.032 0.000 0.889 14 R CB 2.403 32.709 30.300 0.010 0.000 1.241 14 R HN 0.177 nan 8.270 nan 0.000 0.463 15 R N 2.725 123.194 120.500 -0.052 0.000 2.604 15 R HA 0.420 4.760 4.340 -0.001 0.000 0.281 15 R C -1.584 174.701 176.300 -0.024 0.000 1.020 15 R CA -0.723 55.350 56.100 -0.045 0.000 0.899 15 R CB 1.915 32.172 30.300 -0.072 0.000 1.205 15 R HN 0.669 nan 8.270 nan 0.000 0.450 16 R N 2.841 123.332 120.500 -0.015 0.000 2.562 16 R HA 0.428 4.768 4.340 -0.001 0.000 0.298 16 R C -1.073 175.222 176.300 -0.008 0.000 0.961 16 R CA -0.674 55.421 56.100 -0.008 0.000 0.881 16 R CB 1.866 32.164 30.300 -0.003 0.000 1.159 16 R HN 0.417 nan 8.270 nan 0.000 0.450 17 V N 1.524 121.434 119.914 -0.006 0.000 2.311 17 V HA 0.419 4.539 4.120 -0.001 0.000 0.275 17 V C 0.359 176.452 176.094 -0.002 0.000 1.022 17 V CA -0.715 61.582 62.300 -0.004 0.000 0.830 17 V CB 0.578 32.398 31.823 -0.005 0.000 1.012 17 V HN 0.922 nan 8.190 nan 0.000 0.452 18 T N 2.973 117.526 114.554 -0.001 0.000 2.766 18 T HA 0.371 4.721 4.350 -0.001 0.000 0.295 18 T C -1.212 173.488 174.700 0.000 0.000 1.024 18 T CA -0.867 61.233 62.100 0.000 0.000 1.018 18 T CB 0.570 69.438 68.868 0.001 0.000 1.002 18 T HN 0.477 nan 8.240 nan 0.000 0.532 19 P HA -0.033 nan 4.420 nan 0.000 0.215 19 P C 1.725 179.025 177.300 0.001 0.000 1.153 19 P CA 1.443 64.543 63.100 0.000 0.000 0.853 19 P CB -0.429 31.271 31.700 0.000 0.000 0.788 20 A N -0.969 121.852 122.820 0.001 0.000 1.972 20 A HA 0.159 4.479 4.320 -0.001 0.000 0.219 20 A C 1.865 179.451 177.584 0.002 0.000 1.169 20 A CA 1.860 53.898 52.037 0.002 0.000 0.635 20 A CB -1.330 17.672 19.000 0.003 0.000 0.810 20 A HN 0.313 nan 8.150 nan 0.000 0.446 21 G N -1.395 107.406 108.800 0.002 0.000 2.159 21 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.170 21 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.170 21 G C -0.363 174.538 174.900 0.003 0.000 1.007 21 G CA 0.163 45.264 45.100 0.002 0.000 0.672 21 G HN 0.457 nan 8.290 nan 0.000 0.507 22 D N -0.125 120.277 120.400 0.003 0.000 2.398 22 D HA 0.561 5.200 4.640 -0.001 0.000 0.247 22 D C 0.848 177.150 176.300 0.003 0.000 1.227 22 D CA 0.206 54.209 54.000 0.004 0.000 0.980 22 D CB 0.947 41.750 40.800 0.005 0.000 1.106 22 D HN 0.260 nan 8.370 nan 0.000 0.493 23 I N 1.516 122.088 120.570 0.003 0.000 2.495 23 I HA 0.256 4.426 4.170 -0.001 0.000 0.277 23 I C -0.124 175.993 176.117 -0.000 0.000 1.045 23 I CA -0.620 60.680 61.300 0.001 0.000 1.135 23 I CB 1.300 39.301 38.000 0.003 0.000 1.241 23 I HN 0.166 nan 8.210 nan 0.000 0.469 24 I N 7.768 128.336 120.570 -0.003 0.000 2.342 24 I HA 0.606 4.776 4.170 -0.001 0.000 0.291 24 I C -0.562 175.548 176.117 -0.010 0.000 1.010 24 I CA -0.308 60.989 61.300 -0.005 0.000 1.308 24 I CB 1.033 39.030 38.000 -0.005 0.000 1.400 24 I HN 0.349 nan 8.210 nan 0.000 0.488 25 V N 2.588 122.495 119.914 -0.012 0.000 2.735 25 V HA 0.587 4.706 4.120 -0.001 0.000 0.310 25 V C -0.052 176.029 176.094 -0.021 0.000 1.061 25 V CA -0.420 61.870 62.300 -0.017 0.000 0.913 25 V CB 1.282 33.098 31.823 -0.012 0.000 1.005 25 V HN 0.773 nan 8.190 nan 0.000 0.428 26 T N 5.922 120.461 114.554 -0.025 0.000 2.799 26 T HA 0.688 5.038 4.350 -0.001 0.000 0.286 26 T C -0.340 174.341 174.700 -0.031 0.000 0.973 26 T CA -0.257 61.821 62.100 -0.036 0.000 1.035 26 T CB 0.877 69.722 68.868 -0.040 0.000 0.932 26 T HN 0.598 nan 8.240 nan 0.000 0.469 27 L N 3.442 124.638 121.223 -0.044 0.000 2.346 27 L HA 0.527 4.866 4.340 -0.001 0.000 0.276 27 L C -0.944 175.890 176.870 -0.060 0.000 1.006 27 L CA -1.226 53.598 54.840 -0.026 0.000 0.817 27 L CB 1.724 43.768 42.059 -0.025 0.000 1.272 27 L HN 0.301 nan 8.230 nan 0.000 0.421 28 L N 2.620 123.840 121.223 -0.006 0.000 2.275 28 L HA 0.542 4.882 4.340 -0.001 0.000 0.288 28 L C 0.396 177.372 176.870 0.177 0.000 1.046 28 L CA 0.158 55.008 54.840 0.016 0.000 0.805 28 L CB 1.467 43.473 42.059 -0.088 0.000 1.193 28 L HN 0.725 nan 8.230 nan 0.000 0.426 29 T N 0.806 115.387 114.554 0.045 0.000 2.901 29 T HA 0.545 4.895 4.350 -0.001 0.000 0.293 29 T C -2.294 172.177 174.700 -0.382 0.000 1.084 29 T CA -1.912 59.972 62.100 -0.359 0.000 1.008 29 T CB 1.947 70.688 68.868 -0.213 0.000 1.170 29 T HN 0.257 nan 8.240 nan 0.000 0.509 30 P HA -0.135 nan 4.420 nan 0.000 0.217 30 P C 1.409 178.628 177.300 -0.135 0.000 1.148 30 P CA 1.190 64.065 63.100 -0.376 0.000 0.828 30 P CB 0.066 31.571 31.700 -0.326 0.000 0.783 31 Q N -1.148 118.595 119.800 -0.095 0.000 2.356 31 Q HA 0.162 4.502 4.340 -0.001 0.000 0.205 31 Q C 1.048 177.100 176.000 0.087 0.000 0.901 31 Q CA 0.353 56.148 55.803 -0.014 0.000 0.938 31 Q CB -0.667 28.048 28.738 -0.038 0.000 1.081 31 Q HN 0.028 nan 8.270 nan 0.000 0.517 32 G N 3.699 112.576 108.800 0.129 0.000 3.048 32 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.255 32 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.255 32 G C -0.361 174.490 174.900 -0.082 0.000 0.427 32 G CA 1.218 46.403 45.100 0.143 0.000 1.179 32 G HN 0.681 nan 8.290 nan 0.000 0.242 33 K N -1.018 119.216 120.400 -0.278 0.000 2.758 33 K HA 0.007 4.327 4.320 -0.001 0.000 0.937 33 K C -1.402 175.111 176.600 -0.144 0.000 0.937 33 K CA 0.036 56.160 56.287 -0.272 0.000 1.116 33 K CB -1.620 30.738 32.500 -0.237 0.000 3.012 33 K HN 1.397 nan 8.250 nan 0.000 0.226 34 L N 2.298 123.447 121.223 -0.124 0.000 2.457 34 L HA 0.494 4.833 4.340 -0.001 0.000 0.266 34 L C -0.972 175.858 176.870 -0.067 0.000 0.979 34 L CA -0.349 54.442 54.840 -0.083 0.000 0.857 34 L CB 1.467 43.484 42.059 -0.070 0.000 1.213 34 L HN 0.411 nan 8.230 nan 0.000 0.418 35 K N 3.657 124.022 120.400 -0.058 0.000 2.201 35 K HA 0.884 5.204 4.320 -0.001 0.000 0.278 35 K C -0.846 175.733 176.600 -0.035 0.000 1.027 35 K CA -0.256 56.005 56.287 -0.044 0.000 0.909 35 K CB 1.792 34.268 32.500 -0.041 0.000 1.062 35 K HN 0.745 nan 8.250 nan 0.000 0.465 36 A N 3.494 126.300 122.820 -0.024 0.000 2.610 36 A HA 0.645 4.964 4.320 -0.001 0.000 0.291 36 A C -1.667 175.914 177.584 -0.006 0.000 1.086 36 A CA -0.776 51.251 52.037 -0.015 0.000 0.677 36 A CB 1.263 20.256 19.000 -0.013 0.000 1.278 36 A HN 0.726 nan 8.150 nan 0.000 0.414 37 I N 0.466 121.038 120.570 0.003 0.000 2.533 37 I HA 0.710 4.880 4.170 -0.001 0.000 0.290 37 I C -0.239 175.886 176.117 0.015 0.000 1.056 37 I CA -0.749 60.555 61.300 0.007 0.000 1.057 37 I CB 1.819 39.824 38.000 0.008 0.000 1.240 37 I HN 0.917 nan 8.210 nan 0.000 0.423 38 A N 7.492 130.320 122.820 0.013 0.000 2.511 38 A HA 0.556 4.876 4.320 -0.001 0.000 0.340 38 A C -0.097 177.494 177.584 0.013 0.000 1.396 38 A CA -0.598 51.448 52.037 0.015 0.000 0.887 38 A CB 0.062 19.071 19.000 0.015 0.000 1.145 38 A HN 0.805 nan 8.150 nan 0.000 0.497 39 R N 1.456 121.964 120.500 0.014 0.000 2.504 39 R HA 0.353 4.693 4.340 -0.001 0.000 0.291 39 R C 1.231 177.536 176.300 0.008 0.000 0.974 39 R CA 1.961 58.067 56.100 0.010 0.000 1.077 39 R CB 0.093 30.399 30.300 0.011 0.000 0.926 39 R HN 1.588 nan 8.270 nan 0.000 0.407 47 S N 0.133 115.843 115.700 0.017 0.000 2.624 47 S HA 0.266 4.735 4.470 -0.001 0.000 0.246 47 S C 0.559 175.176 174.600 0.029 0.000 1.072 47 S CA -0.062 58.152 58.200 0.022 0.000 1.045 47 S CB 0.627 63.839 63.200 0.021 0.000 0.851 47 S HN 0.319 nan 8.310 nan 0.000 0.480 48 S N 1.435 117.153 115.700 0.030 0.000 2.685 48 S HA 0.106 4.576 4.470 -0.001 0.000 0.240 48 S C 1.047 175.685 174.600 0.064 0.000 0.967 48 S CA -0.224 57.999 58.200 0.037 0.000 1.009 48 S CB -0.010 63.206 63.200 0.026 0.000 0.776 48 S HN 0.395 nan 8.310 nan 0.000 0.467 49 S N 1.222 116.964 115.700 0.070 0.000 2.634 49 S HA 0.261 4.731 4.470 -0.001 0.000 0.221 49 S C 0.607 175.326 174.600 0.200 0.000 0.952 49 S CA -0.128 58.137 58.200 0.109 0.000 0.930 49 S CB -0.114 63.095 63.200 0.016 0.000 0.780 49 S HN 0.452 nan 8.310 nan 0.000 0.498 50 L N 2.781 124.082 121.223 0.130 0.000 2.727 50 L HA 0.238 4.577 4.340 -0.001 0.000 0.237 50 L C 0.102 177.005 176.870 0.054 0.000 1.370 50 L CA -0.224 54.679 54.840 0.105 0.000 1.248 50 L CB -0.499 41.589 42.059 0.048 0.000 1.556 50 L HN 0.204 nan 8.230 nan 0.000 0.420 51 N N 0.437 119.182 118.700 0.076 0.000 2.489 51 N HA 0.296 5.036 4.740 -0.001 0.000 0.284 51 N C -0.234 175.021 175.510 -0.425 0.000 1.158 51 N CA -0.819 52.107 53.050 -0.207 0.000 0.965 51 N CB 1.834 40.158 38.487 -0.270 0.000 1.195 51 N HN 0.030 nan 8.380 nan 0.000 0.506 52 L N 1.846 122.755 121.223 -0.523 0.000 2.653 52 L HA -0.145 4.195 4.340 -0.001 0.000 0.288 52 L C 0.353 176.754 176.870 -0.782 0.000 1.243 52 L CA 1.012 55.339 54.840 -0.855 0.000 0.906 52 L CB -0.970 40.264 42.059 -1.375 0.000 1.154 52 L HN 0.538 nan 8.230 nan 0.000 0.498 53 F N 0.145 120.068 119.950 -0.046 0.000 2.794 53 F HA -0.267 4.261 4.527 0.001 0.000 0.335 53 F C 0.837 176.700 175.800 0.105 0.000 0.653 53 F CA 0.484 58.500 58.000 0.027 0.000 1.266 53 F CB -2.795 36.200 39.000 -0.008 0.000 1.666 53 F HN 0.621 nan 8.300 nan 0.000 0.314 54 H N -0.441 118.732 119.070 0.172 0.000 2.722 54 H HA 0.293 4.848 4.556 -0.001 0.000 0.328 54 H C 0.603 176.048 175.328 0.195 0.000 1.067 54 H CA -0.226 55.919 56.048 0.162 0.000 1.447 54 H CB 0.455 30.276 29.762 0.097 0.000 1.469 54 H HN 0.299 nan 8.280 nan 0.000 0.544 55 H N 2.916 122.149 119.070 0.273 0.000 2.767 55 H HA 0.326 4.882 4.556 -0.000 0.000 0.316 55 H C -0.854 174.574 175.328 0.166 0.000 1.059 55 H CA -0.314 55.872 56.048 0.229 0.000 1.461 55 H CB 0.480 30.367 29.762 0.209 0.000 1.475 55 H HN 0.229 nan 8.280 nan 0.000 0.531 56 V N 4.414 124.474 119.914 0.242 0.000 2.888 56 V HA 0.550 4.669 4.120 -0.001 0.000 0.309 56 V C -0.227 175.958 176.094 0.153 0.000 1.114 56 V CA -0.171 62.241 62.300 0.187 0.000 0.940 56 V CB 2.189 34.086 31.823 0.123 0.000 1.021 56 V HN 0.962 nan 8.190 nan 0.000 0.426 57 G N 3.651 112.528 108.800 0.129 0.000 2.372 57 G HA2 0.646 4.606 3.960 -0.001 0.000 0.323 57 G HA3 0.646 4.606 3.960 -0.001 0.000 0.323 57 G C -0.861 174.071 174.900 0.053 0.000 1.152 57 G CA -0.168 44.984 45.100 0.087 0.000 0.906 57 G HN 1.309 nan 8.290 nan 0.000 0.460 58 V N 0.134 120.068 119.914 0.034 0.000 2.876 58 V HA 0.668 4.788 4.120 -0.001 0.000 0.312 58 V C -0.575 175.532 176.094 0.022 0.000 1.085 58 V CA -1.221 61.094 62.300 0.026 0.000 0.945 58 V CB 1.848 33.683 31.823 0.019 0.000 1.017 58 V HN 0.702 nan 8.190 nan 0.000 0.428 59 Q N 2.037 121.852 119.800 0.025 0.000 2.340 59 Q HA 0.677 5.017 4.340 -0.001 0.000 0.259 59 Q C -1.475 174.548 176.000 0.038 0.000 0.964 59 Q CA -0.443 55.377 55.803 0.028 0.000 0.900 59 Q CB 1.929 30.684 28.738 0.029 0.000 1.228 59 Q HN 0.825 nan 8.270 nan 0.000 0.449 60 V N 5.097 125.033 119.914 0.037 0.000 2.459 60 V HA 0.292 4.412 4.120 -0.001 0.000 0.295 60 V C -1.269 174.874 176.094 0.081 0.000 1.029 60 V CA -0.596 61.729 62.300 0.042 0.000 0.874 60 V CB 1.481 33.305 31.823 0.001 0.000 0.985 60 V HN 0.725 nan 8.190 nan 0.000 0.438 61 Y N 4.730 125.016 120.300 -0.024 0.000 2.331 61 Y HA 0.426 4.975 4.550 -0.002 0.000 0.338 61 Y C 0.752 176.629 175.900 -0.039 0.000 0.976 61 Y CA -0.257 57.825 58.100 -0.030 0.000 1.137 61 Y CB 1.635 40.081 38.460 -0.024 0.000 1.172 61 Y HN 0.729 nan 8.280 nan 0.000 0.478 62 Q N 5.088 124.522 119.800 -0.609 0.000 1.922 62 Q HA 0.328 4.668 4.340 -0.001 0.000 0.201 62 Q C 0.857 176.320 176.000 -0.894 0.000 0.979 62 Q CA 1.917 57.383 55.803 -0.563 0.000 0.841 62 Q CB -0.673 27.827 28.738 -0.397 0.000 0.903 62 Q HN 1.167 nan 8.270 nan 0.000 0.431 63 G N -0.679 107.424 108.800 -1.162 0.000 2.728 63 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.294 63 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.294 63 G C -2.296 172.385 174.900 -0.364 0.000 1.342 63 G CA -0.512 44.106 45.100 -0.803 0.000 0.866 63 G HN 0.361 nan 8.290 nan 0.000 0.534 64 P HA 0.128 nan 4.420 nan 0.000 0.208 64 P C 0.197 177.548 177.300 0.087 0.000 1.341 64 P CA 0.886 64.020 63.100 0.057 0.000 1.235 64 P CB -1.196 30.582 31.700 0.129 0.000 1.764 65 H N -0.586 118.444 119.070 -0.067 0.000 2.604 65 H HA -0.200 4.355 4.556 -0.001 0.000 0.321 65 H C 0.416 175.718 175.328 -0.042 0.000 1.132 65 H CA 0.399 56.414 56.048 -0.054 0.000 1.129 65 H CB -2.350 27.390 29.762 -0.037 0.000 1.526 65 H HN 0.511 nan 8.280 nan 0.000 0.415 66 N N 0.317 119.013 118.700 -0.007 0.000 2.383 66 N HA -0.058 4.681 4.740 -0.001 0.000 0.192 66 N C 0.367 175.874 175.510 -0.005 0.000 1.141 66 N CA 0.284 53.335 53.050 0.001 0.000 0.851 66 N CB 0.446 38.925 38.487 -0.014 0.000 0.976 66 N HN 0.333 nan 8.380 nan 0.000 0.465 67 D N -0.737 119.657 120.400 -0.009 0.000 2.462 67 D HA -0.202 4.438 4.640 -0.001 0.000 0.172 67 D C -0.415 175.869 176.300 -0.026 0.000 1.218 67 D CA 1.035 55.028 54.000 -0.013 0.000 1.131 67 D CB -0.368 40.430 40.800 -0.004 0.000 1.155 67 D HN 0.209 nan 8.370 nan 0.000 0.443 68 L N 0.437 121.642 121.223 -0.030 0.000 2.457 68 L HA 0.625 4.965 4.340 -0.001 0.000 0.266 68 L C 0.246 177.092 176.870 -0.040 0.000 0.979 68 L CA -0.426 54.396 54.840 -0.029 0.000 0.857 68 L CB 1.588 43.639 42.059 -0.013 0.000 1.213 68 L HN 0.076 nan 8.230 nan 0.000 0.418 69 A N 3.294 126.081 122.820 -0.055 0.000 2.409 69 A HA 0.507 4.827 4.320 -0.001 0.000 0.246 69 A C 0.343 177.923 177.584 -0.008 0.000 1.099 69 A CA 0.139 52.139 52.037 -0.061 0.000 0.789 69 A CB 0.493 19.451 19.000 -0.071 0.000 1.053 69 A HN 0.761 nan 8.150 nan 0.000 0.503 70 S N -0.642 115.077 115.700 0.032 0.000 2.536 70 S HA 0.573 5.043 4.470 -0.001 0.000 0.287 70 S C -0.806 173.834 174.600 0.066 0.000 1.101 70 S CA -0.699 57.538 58.200 0.062 0.000 0.950 70 S CB 1.286 64.546 63.200 0.100 0.000 1.056 70 S HN 0.879 nan 8.310 nan 0.000 0.481 71 V N 2.977 122.917 119.914 0.044 0.000 2.530 71 V HA 0.414 4.534 4.120 -0.001 0.000 0.282 71 V C 0.087 176.204 176.094 0.037 0.000 1.048 71 V CA -0.132 62.190 62.300 0.036 0.000 0.997 71 V CB 0.948 32.786 31.823 0.025 0.000 0.987 71 V HN 0.949 nan 8.190 nan 0.000 0.477 72 K N 4.518 124.940 120.400 0.036 0.000 2.920 72 K HA 0.535 4.854 4.320 -0.001 0.000 0.175 72 K C -1.093 175.519 176.600 0.020 0.000 1.099 72 K CA -0.399 55.903 56.287 0.025 0.000 0.939 72 K CB 0.764 33.279 32.500 0.026 0.000 1.148 72 K HN 0.795 nan 8.250 nan 0.000 0.613 73 Q N -0.289 119.522 119.800 0.019 0.000 2.960 73 Q HA -0.026 4.314 4.340 -0.001 0.000 0.149 73 Q C -1.787 174.227 176.000 0.024 0.000 1.363 73 Q CA -0.011 55.804 55.803 0.019 0.000 0.568 73 Q CB -0.390 28.358 28.738 0.017 0.000 0.625 73 Q HN 0.631 nan 8.270 nan 0.000 0.371 74 A N 1.990 124.824 122.820 0.025 0.000 2.455 74 A HA 0.880 5.199 4.320 -0.001 0.000 0.300 74 A C -0.900 176.703 177.584 0.031 0.000 1.040 74 A CA -0.438 51.618 52.037 0.032 0.000 0.697 74 A CB 1.837 20.857 19.000 0.034 0.000 1.265 74 A HN 0.305 nan 8.150 nan 0.000 0.407 75 V N 1.959 121.898 119.914 0.041 0.000 3.096 75 V HA 0.533 4.652 4.120 -0.001 0.000 0.319 75 V C -0.334 175.785 176.094 0.042 0.000 1.103 75 V CA -0.812 61.510 62.300 0.037 0.000 1.016 75 V CB 2.013 33.861 31.823 0.042 0.000 1.090 75 V HN 0.786 nan 8.190 nan 0.000 0.449 76 L N 1.850 123.085 121.223 0.020 0.000 2.356 76 L HA 0.452 4.791 4.340 -0.001 0.000 0.264 76 L C 0.904 177.787 176.870 0.022 0.000 1.029 76 L CA 0.081 54.919 54.840 -0.002 0.000 0.897 76 L CB 1.026 43.037 42.059 -0.080 0.000 1.256 76 L HN 0.817 nan 8.230 nan 0.000 0.444 77 E N 2.954 123.203 120.200 0.082 0.000 2.216 77 E HA 0.131 4.480 4.350 -0.001 0.000 0.192 77 E C 0.630 177.248 176.600 0.029 0.000 0.988 77 E CA 0.372 56.809 56.400 0.062 0.000 0.834 77 E CB 0.552 30.313 29.700 0.101 0.000 0.772 77 E HN 0.744 nan 8.360 nan 0.000 0.479 78 G N 0.360 109.208 108.800 0.079 0.000 2.139 78 G HA2 0.479 4.439 3.960 -0.001 0.000 0.315 78 G HA3 0.479 4.439 3.960 -0.001 0.000 0.315 78 G C -1.363 173.625 174.900 0.146 0.000 1.599 78 G CA -0.176 44.972 45.100 0.079 0.000 0.960 78 G HN 0.181 nan 8.290 nan 0.000 0.615 79 A N 1.556 124.439 122.820 0.106 0.000 2.309 79 A HA 0.988 5.308 4.320 -0.001 0.000 0.317 79 A C -0.633 177.056 177.584 0.175 0.000 1.134 79 A CA -0.869 51.284 52.037 0.192 0.000 0.866 79 A CB 1.348 20.403 19.000 0.092 0.000 1.329 79 A HN 1.032 nan 8.150 nan 0.000 0.477 80 L N 0.996 122.339 121.223 0.199 0.000 2.492 80 L HA 0.344 4.684 4.340 -0.001 0.000 0.258 80 L C -1.788 175.139 176.870 0.094 0.000 1.028 80 L CA -1.315 53.588 54.840 0.105 0.000 0.900 80 L CB 2.222 44.318 42.059 0.063 0.000 1.191 80 L HN 0.592 nan 8.230 nan 0.000 0.459 81 P HA -0.162 nan 4.420 nan 0.000 0.221 81 P C 1.583 178.906 177.300 0.039 0.000 1.150 81 P CA 1.181 64.325 63.100 0.073 0.000 0.800 81 P CB 0.165 31.900 31.700 0.058 0.000 0.787 82 T N -0.330 114.219 114.554 -0.009 0.000 2.737 82 T HA -0.176 4.174 4.350 -0.001 0.000 0.269 82 T C 1.922 176.622 174.700 -0.000 0.000 1.040 82 T CA 1.164 63.241 62.100 -0.038 0.000 1.142 82 T CB -1.129 67.648 68.868 -0.151 0.000 0.861 82 T HN 0.029 nan 8.240 nan 0.000 0.456 83 L N 0.680 121.913 121.223 0.018 0.000 2.353 83 L HA 0.046 4.385 4.340 -0.001 0.000 0.220 83 L C 3.165 180.115 176.870 0.134 0.000 1.133 83 L CA 0.796 55.681 54.840 0.075 0.000 0.798 83 L CB -0.743 41.374 42.059 0.098 0.000 0.922 83 L HN 0.429 nan 8.230 nan 0.000 0.445 84 A N -0.371 122.504 122.820 0.092 0.000 2.125 84 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 84 A C 0.987 178.595 177.584 0.040 0.000 1.156 84 A CA 0.612 52.685 52.037 0.059 0.000 0.671 84 A CB -0.383 18.641 19.000 0.039 0.000 0.794 84 A HN 0.413 nan 8.150 nan 0.000 0.459 85 E N -0.173 120.072 120.200 0.076 0.000 2.392 85 E HA 0.114 4.463 4.350 -0.001 0.000 0.264 85 E C -1.676 175.057 176.600 0.222 0.000 1.024 85 E CA -1.639 54.820 56.400 0.098 0.000 0.903 85 E CB 0.526 30.281 29.700 0.092 0.000 0.963 85 E HN 0.150 nan 8.360 nan 0.000 0.432 86 P HA -0.180 nan 4.420 nan 0.000 0.215 86 P C 1.116 178.820 177.300 0.674 0.000 1.157 86 P CA 1.081 64.520 63.100 0.566 0.000 0.859 86 P CB 0.252 32.107 31.700 0.258 0.000 0.786 87 E N -0.099 120.257 120.200 0.261 0.000 2.047 87 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 87 E C 2.087 178.753 176.600 0.110 0.000 0.987 87 E CA 0.928 57.397 56.400 0.115 0.000 0.799 87 E CB -0.052 29.737 29.700 0.148 0.000 0.752 87 E HN 0.081 nan 8.360 nan 0.000 0.449 88 R N -0.169 120.436 120.500 0.174 0.000 2.066 88 R HA -0.179 4.161 4.340 -0.001 0.000 0.232 88 R C 2.670 179.026 176.300 0.093 0.000 1.131 88 R CA 1.649 57.849 56.100 0.166 0.000 0.955 88 R CB -0.965 29.394 30.300 0.097 0.000 0.851 88 R HN 0.396 nan 8.270 nan 0.000 0.432 89 Y N 1.128 121.449 120.300 0.034 0.000 2.102 89 Y HA -0.202 4.348 4.550 -0.001 0.000 0.280 89 Y C 2.176 178.076 175.900 -0.000 0.000 1.178 89 Y CA 1.034 59.148 58.100 0.022 0.000 1.146 89 Y CB -0.748 37.761 38.460 0.082 0.000 0.968 89 Y HN 0.003 nan 8.280 nan 0.000 0.504 90 A N -0.550 121.449 122.820 -1.369 0.000 2.272 90 A HA -0.061 4.259 4.320 -0.001 0.000 0.213 90 A C 1.317 178.342 177.584 -0.932 0.000 1.183 90 A CA 1.319 52.598 52.037 -1.265 0.000 0.719 90 A CB -1.471 16.788 19.000 -1.235 0.000 0.771 90 A HN 0.681 nan 8.150 nan 0.000 0.484 91 F N -2.611 117.208 119.950 -0.217 0.000 2.706 91 F HA 0.367 4.894 4.527 0.000 0.000 0.313 91 F C 2.004 177.717 175.800 -0.145 0.000 1.096 91 F CA 0.397 58.329 58.000 -0.113 0.000 1.219 91 F CB 0.512 39.468 39.000 -0.074 0.000 1.051 91 F HN 0.200 nan 8.300 nan 0.000 0.568 92 A N -0.998 121.733 122.820 -0.147 0.000 2.014 92 A HA 0.006 4.326 4.320 -0.001 0.000 0.210 92 A C 1.927 179.486 177.584 -0.042 0.000 1.188 92 A CA 0.507 52.355 52.037 -0.315 0.000 0.731 92 A CB -0.584 17.765 19.000 -1.085 0.000 0.858 92 A HN 0.269 nan 8.150 nan 0.000 0.464 93 H N -0.227 118.890 119.070 0.079 0.000 2.252 93 H HA -0.199 4.356 4.556 -0.001 0.000 0.292 93 H C 2.095 177.573 175.328 0.250 0.000 1.082 93 H CA 2.278 58.486 56.048 0.268 0.000 1.229 93 H CB -0.484 29.388 29.762 0.183 0.000 1.353 93 H HN 0.378 nan 8.280 nan 0.000 0.488 94 L N 0.210 121.628 121.223 0.326 0.000 2.043 94 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 94 L C 2.508 179.587 176.870 0.348 0.000 1.075 94 L CA 1.589 56.622 54.840 0.323 0.000 0.752 94 L CB -0.569 41.606 42.059 0.193 0.000 0.891 94 L HN 0.145 nan 8.230 nan 0.000 0.432 95 M N -0.761 119.021 119.600 0.304 0.000 2.059 95 M HA -0.078 4.401 4.480 -0.001 0.000 0.259 95 M C 2.306 178.942 176.300 0.560 0.000 1.072 95 M CA 2.104 57.631 55.300 0.380 0.000 1.117 95 M CB -1.184 31.548 32.600 0.219 0.000 1.320 95 M HN 0.344 nan 8.290 nan 0.000 0.408 96 A N -0.402 122.753 122.820 0.558 0.000 1.858 96 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 96 A C 2.045 179.801 177.584 0.286 0.000 1.190 96 A CA 1.778 54.103 52.037 0.480 0.000 0.617 96 A CB -0.788 18.542 19.000 0.551 0.000 0.827 96 A HN 0.528 nan 8.150 nan 0.000 0.443 97 E N -1.030 119.378 120.200 0.347 0.000 2.153 97 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 97 E C 1.732 178.488 176.600 0.260 0.000 0.988 97 E CA 1.012 57.606 56.400 0.325 0.000 0.811 97 E CB -0.458 29.495 29.700 0.421 0.000 0.746 97 E HN 0.689 nan 8.360 nan 0.000 0.466 98 F N 1.712 121.678 119.950 0.027 0.000 2.084 98 F HA -0.130 4.397 4.527 -0.001 0.000 0.296 98 F C 2.298 177.982 175.800 -0.193 0.000 1.111 98 F CA 1.530 59.288 58.000 -0.404 0.000 1.224 98 F CB -0.495 38.240 39.000 -0.442 0.000 0.991 98 F HN -0.023 nan 8.300 nan 0.000 0.471 99 A N -0.247 122.548 122.820 -0.043 0.000 1.908 99 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 99 A C 1.943 179.515 177.584 -0.019 0.000 1.181 99 A CA 2.161 54.191 52.037 -0.012 0.000 0.627 99 A CB -1.325 17.680 19.000 0.009 0.000 0.818 99 A HN 0.519 nan 8.150 nan 0.000 0.445 100 D N -0.495 119.865 120.400 -0.066 0.000 2.144 100 D HA -0.003 4.637 4.640 -0.001 0.000 0.199 100 D C 1.976 178.250 176.300 -0.044 0.000 0.984 100 D CA 1.510 55.471 54.000 -0.065 0.000 0.834 100 D CB -0.163 40.618 40.800 -0.031 0.000 0.955 100 D HN 0.349 nan 8.370 nan 0.000 0.465 101 A N -0.236 122.552 122.820 -0.053 0.000 1.930 101 A HA -0.003 4.316 4.320 -0.001 0.000 0.215 101 A C 2.065 179.584 177.584 -0.107 0.000 1.176 101 A CA 0.839 52.865 52.037 -0.017 0.000 0.632 101 A CB -0.677 18.452 19.000 0.215 0.000 0.819 101 A HN 0.349 nan 8.150 nan 0.000 0.445 102 L N -1.422 119.599 121.223 -0.338 0.000 2.093 102 L HA 0.152 4.492 4.340 -0.001 0.000 0.208 102 L C -0.074 176.513 176.870 -0.471 0.000 1.085 102 L CA 1.237 55.760 54.840 -0.529 0.000 0.755 102 L CB -0.396 41.071 42.059 -0.986 0.000 0.904 102 L HN 0.239 nan 8.230 nan 0.000 0.435 103 F N -0.122 119.739 119.950 -0.149 0.000 2.405 103 F HA 0.296 4.822 4.527 -0.001 0.000 0.355 103 F C 1.443 177.186 175.800 -0.094 0.000 1.121 103 F CA -0.318 57.634 58.000 -0.081 0.000 1.112 103 F CB 0.938 39.901 39.000 -0.062 0.000 1.126 103 F HN -0.043 nan 8.300 nan 0.000 0.481 104 Q N 1.771 121.622 119.800 0.084 0.000 2.482 104 Q HA -0.063 4.276 4.340 -0.001 0.000 0.209 104 Q C 0.937 176.949 176.000 0.021 0.000 0.961 104 Q CA 0.888 56.706 55.803 0.026 0.000 0.945 104 Q CB 0.287 29.032 28.738 0.010 0.000 1.012 104 Q HN 0.930 nan 8.270 nan 0.000 0.515 105 E N -2.887 117.335 120.200 0.037 0.000 3.834 105 E HA -0.151 4.199 4.350 -0.001 0.000 0.323 105 E C 1.185 177.793 176.600 0.013 0.000 0.535 105 E CA 0.473 56.865 56.400 -0.013 0.000 2.102 105 E CB -1.525 28.157 29.700 -0.030 0.000 1.810 105 E HN 0.379 nan 8.360 nan 0.000 0.579 106 G N 1.020 109.847 108.800 0.045 0.000 2.454 106 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.214 106 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.214 106 G C 0.170 175.132 174.900 0.102 0.000 1.217 106 G CA 0.708 45.841 45.100 0.055 0.000 0.799 106 G HN 0.378 nan 8.290 nan 0.000 0.538 107 E N -0.843 119.451 120.200 0.156 0.000 2.892 107 E HA 0.124 4.474 4.350 -0.001 0.000 0.273 107 E C -0.872 175.938 176.600 0.349 0.000 0.921 107 E CA 0.529 57.083 56.400 0.257 0.000 0.968 107 E CB 0.157 30.103 29.700 0.410 0.000 0.941 107 E HN 0.229 nan 8.360 nan 0.000 0.492 108 F N 0.759 120.703 119.950 -0.010 0.000 2.730 108 F HA -0.143 4.385 4.527 0.001 0.000 0.418 108 F C 0.237 175.979 175.800 -0.095 0.000 0.974 108 F CA 0.163 58.080 58.000 -0.138 0.000 1.495 108 F CB -1.059 37.810 39.000 -0.218 0.000 1.817 108 F HN 0.521 nan 8.300 nan 0.000 0.813 109 S N 2.213 117.683 115.700 -0.383 0.000 2.282 109 S HA 0.323 4.793 4.470 -0.001 0.000 0.184 109 S C 1.106 175.504 174.600 -0.336 0.000 1.310 109 S CA 0.512 58.556 58.200 -0.260 0.000 1.682 109 S CB 0.516 63.613 63.200 -0.172 0.000 0.641 109 S HN 0.738 nan 8.310 nan 0.000 0.404 110 E N -0.472 119.594 120.200 -0.224 0.000 2.500 110 E HA 0.100 4.449 4.350 -0.001 0.000 0.217 110 E C 1.980 178.539 176.600 -0.069 0.000 0.848 110 E CA -0.051 56.285 56.400 -0.107 0.000 1.217 110 E CB 0.034 29.709 29.700 -0.041 0.000 1.217 110 E HN 0.589 nan 8.360 nan 0.000 0.573 111 Q N 0.511 120.237 119.800 -0.123 0.000 2.046 111 Q HA -0.053 4.286 4.340 -0.001 0.000 0.200 111 Q C 2.162 178.099 176.000 -0.105 0.000 0.975 111 Q CA 1.722 57.479 55.803 -0.077 0.000 0.836 111 Q CB -0.123 28.579 28.738 -0.060 0.000 0.896 111 Q HN 0.218 nan 8.270 nan 0.000 0.428 112 A N 0.484 123.139 122.820 -0.276 0.000 1.933 112 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 112 A C 1.899 179.379 177.584 -0.174 0.000 1.175 112 A CA 1.158 53.006 52.037 -0.315 0.000 0.628 112 A CB -0.709 17.772 19.000 -0.865 0.000 0.814 112 A HN 0.452 nan 8.150 nan 0.000 0.444 113 F N 1.173 120.904 119.950 -0.366 0.000 2.146 113 F HA -0.127 4.400 4.527 -0.001 0.000 0.298 113 F C 1.716 177.580 175.800 0.108 0.000 1.096 113 F CA 1.890 59.875 58.000 -0.025 0.000 1.275 113 F CB -0.122 38.858 39.000 -0.033 0.000 1.008 113 F HN 0.220 nan 8.300 nan 0.000 0.480 114 D N 0.452 120.861 120.400 0.016 0.000 2.117 114 D HA -0.169 4.471 4.640 -0.001 0.000 0.197 114 D C 2.257 178.511 176.300 -0.077 0.000 0.987 114 D CA 1.195 55.172 54.000 -0.039 0.000 0.829 114 D CB -0.594 40.233 40.800 0.046 0.000 0.961 114 D HN 0.302 nan 8.370 nan 0.000 0.460 115 L N 0.022 121.233 121.223 -0.020 0.000 2.056 115 L HA -0.088 4.252 4.340 -0.001 0.000 0.207 115 L C 2.105 179.001 176.870 0.044 0.000 1.078 115 L CA 1.243 56.094 54.840 0.020 0.000 0.749 115 L CB -0.689 41.407 42.059 0.062 0.000 0.901 115 L HN -0.062 nan 8.230 nan 0.000 0.433 116 F N 0.275 120.178 119.950 -0.079 0.000 2.075 116 F HA -0.210 4.317 4.527 -0.001 0.000 0.297 116 F C 2.345 178.064 175.800 -0.134 0.000 1.113 116 F CA 1.692 59.656 58.000 -0.059 0.000 1.218 116 F CB -0.775 38.216 39.000 -0.014 0.000 0.984 116 F HN 0.122 nan 8.300 nan 0.000 0.472 117 A N 0.605 123.195 122.820 -0.383 0.000 1.917 117 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 117 A C 2.437 179.878 177.584 -0.237 0.000 1.182 117 A CA 2.255 54.060 52.037 -0.386 0.000 0.633 117 A CB -1.691 17.084 19.000 -0.375 0.000 0.819 117 A HN 0.584 nan 8.150 nan 0.000 0.448 118 A N 0.210 122.939 122.820 -0.153 0.000 1.902 118 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 118 A C 2.541 180.096 177.584 -0.048 0.000 1.181 118 A CA 2.534 54.536 52.037 -0.059 0.000 0.623 118 A CB -1.104 17.886 19.000 -0.018 0.000 0.818 118 A HN 1.157 nan 8.150 nan 0.000 0.443 119 S N -0.079 115.563 115.700 -0.098 0.000 2.400 119 S HA -0.104 4.366 4.470 -0.001 0.000 0.232 119 S C 1.855 176.355 174.600 -0.167 0.000 1.025 119 S CA 1.533 59.681 58.200 -0.086 0.000 0.993 119 S CB -0.640 62.514 63.200 -0.076 0.000 0.808 119 S HN 0.467 nan 8.310 nan 0.000 0.478 120 L N 0.455 121.503 121.223 -0.291 0.000 2.131 120 L HA 0.078 4.418 4.340 -0.001 0.000 0.206 120 L C 3.143 179.951 176.870 -0.103 0.000 1.087 120 L CA 0.928 55.604 54.840 -0.273 0.000 0.767 120 L CB -0.479 41.355 42.059 -0.375 0.000 0.917 120 L HN 0.299 nan 8.230 nan 0.000 0.441 121 R N 0.291 120.782 120.500 -0.016 0.000 2.073 121 R HA -0.116 4.224 4.340 -0.001 0.000 0.234 121 R C 2.381 178.798 176.300 0.196 0.000 1.134 121 R CA 1.345 57.549 56.100 0.173 0.000 0.952 121 R CB -0.876 29.488 30.300 0.107 0.000 0.850 121 R HN 0.404 nan 8.270 nan 0.000 0.433 122 G N 1.210 110.042 108.800 0.054 0.000 2.553 122 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.218 122 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.218 122 G C 1.474 176.328 174.900 -0.075 0.000 1.195 122 G CA 1.543 46.626 45.100 -0.030 0.000 0.779 122 G HN 0.359 nan 8.290 nan 0.000 0.577 123 V N -0.872 118.991 119.914 -0.085 0.000 2.970 123 V HA 0.311 4.431 4.120 -0.001 0.000 0.260 123 V C 2.685 178.738 176.094 -0.068 0.000 1.100 123 V CA 1.872 64.125 62.300 -0.078 0.000 1.122 123 V CB -0.477 31.327 31.823 -0.031 0.000 0.721 123 V HN 0.473 nan 8.190 nan 0.000 0.483 124 A N 0.007 122.771 122.820 -0.093 0.000 1.874 124 A HA -0.029 4.291 4.320 -0.001 0.000 0.214 124 A C 2.101 179.515 177.584 -0.282 0.000 1.189 124 A CA 1.539 53.440 52.037 -0.227 0.000 0.615 124 A CB -0.671 18.100 19.000 -0.382 0.000 0.830 124 A HN 0.776 nan 8.150 nan 0.000 0.443 125 H N -2.077 116.974 119.070 -0.033 0.000 2.740 125 H HA 0.196 4.752 4.556 -0.000 0.000 0.265 125 H C 0.213 175.515 175.328 -0.043 0.000 0.978 125 H CA 0.117 56.150 56.048 -0.026 0.000 1.198 125 H CB 0.421 30.172 29.762 -0.018 0.000 1.467 125 H HN 0.467 nan 8.280 nan 0.000 0.511 126 Q N 1.394 121.210 119.800 0.028 0.000 2.245 126 Q HA 0.198 4.538 4.340 -0.001 0.000 0.256 126 Q C -1.780 174.186 176.000 -0.056 0.000 0.942 126 Q CA -2.038 53.736 55.803 -0.047 0.000 0.896 126 Q CB 2.009 30.647 28.738 -0.166 0.000 1.272 126 Q HN -0.058 nan 8.270 nan 0.000 0.442 127 P HA -0.118 nan 4.420 nan 0.000 0.217 127 P C -0.472 176.802 177.300 -0.044 0.000 1.148 127 P CA 1.244 64.324 63.100 -0.034 0.000 0.828 127 P CB 0.331 32.012 31.700 -0.031 0.000 0.783 128 D N -1.897 118.456 120.400 -0.077 0.000 2.460 128 D HA 0.151 4.791 4.640 -0.001 0.000 0.268 128 D C -1.817 174.381 176.300 -0.170 0.000 1.153 128 D CA -2.289 51.660 54.000 -0.084 0.000 0.929 128 D CB 0.528 41.301 40.800 -0.046 0.000 1.015 128 D HN -0.026 nan 8.370 nan 0.000 0.502 129 P HA -0.130 nan 4.420 nan 0.000 0.216 129 P C 1.254 178.001 177.300 -0.922 0.000 1.150 129 P CA 0.763 63.661 63.100 -0.336 0.000 0.837 129 P CB 0.486 32.159 31.700 -0.045 0.000 0.786 130 E N -1.152 118.327 120.200 -1.201 0.000 2.077 130 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 130 E C 1.859 178.184 176.600 -0.459 0.000 0.989 130 E CA 0.944 56.460 56.400 -1.472 0.000 0.800 130 E CB -0.584 28.886 29.700 -0.384 0.000 0.746 130 E HN 0.302 nan 8.360 nan 0.000 0.452 131 W N 0.992 122.048 121.300 -0.407 0.000 2.363 131 W HA -0.189 4.471 4.660 -0.000 0.000 0.296 131 W C 1.753 178.140 176.519 -0.219 0.000 1.212 131 W CA 1.179 58.357 57.345 -0.278 0.000 1.260 131 W CB -0.014 29.311 29.460 -0.226 0.000 1.131 131 W HN -0.001 nan 8.180 nan 0.000 0.530 132 V N 1.805 121.484 119.914 -0.391 0.000 2.255 132 V HA -0.325 3.795 4.120 -0.001 0.000 0.247 132 V C 2.726 178.690 176.094 -0.216 0.000 1.051 132 V CA 2.483 64.564 62.300 -0.365 0.000 1.018 132 V CB -1.708 29.883 31.823 -0.388 0.000 0.641 132 V HN 0.275 nan 8.190 nan 0.000 0.445 133 A N -0.607 122.082 122.820 -0.219 0.000 1.940 133 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 133 A C 2.271 179.811 177.584 -0.074 0.000 1.176 133 A CA 2.000 54.028 52.037 -0.015 0.000 0.631 133 A CB -0.570 18.586 19.000 0.260 0.000 0.814 133 A HN 0.497 nan 8.150 nan 0.000 0.446 134 L N -0.742 120.299 121.223 -0.302 0.000 2.017 134 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 134 L C 2.588 179.254 176.870 -0.340 0.000 1.073 134 L CA 1.295 55.787 54.840 -0.581 0.000 0.745 134 L CB -0.349 41.192 42.059 -0.863 0.000 0.894 134 L HN 0.282 nan 8.230 nan 0.000 0.432 135 V N -0.727 118.903 119.914 -0.472 0.000 2.307 135 V HA -0.295 3.824 4.120 -0.001 0.000 0.245 135 V C 2.514 178.566 176.094 -0.069 0.000 1.045 135 V CA 1.433 63.573 62.300 -0.267 0.000 1.024 135 V CB -0.379 31.231 31.823 -0.354 0.000 0.651 135 V HN 0.364 nan 8.190 nan 0.000 0.449 136 M N -0.328 119.248 119.600 -0.040 0.000 2.175 136 M HA -0.099 4.381 4.480 -0.001 0.000 0.264 136 M C 2.426 178.772 176.300 0.076 0.000 1.063 136 M CA 1.515 56.837 55.300 0.036 0.000 1.119 136 M CB -1.427 31.214 32.600 0.068 0.000 1.377 136 M HN 0.350 nan 8.290 nan 0.000 0.415 137 S N -0.244 115.442 115.700 -0.023 0.000 2.353 137 S HA -0.160 4.309 4.470 -0.001 0.000 0.222 137 S C 1.911 176.510 174.600 -0.002 0.000 1.035 137 S CA 1.307 59.409 58.200 -0.164 0.000 1.025 137 S CB -0.501 62.263 63.200 -0.727 0.000 0.902 137 S HN 0.414 nan 8.310 nan 0.000 0.440 138 Y N 1.323 121.566 120.300 -0.095 0.000 2.293 138 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 138 Y C 2.436 178.297 175.900 -0.064 0.000 1.137 138 Y CA 1.243 59.295 58.100 -0.080 0.000 1.202 138 Y CB -0.105 38.252 38.460 -0.172 0.000 0.990 138 Y HN 0.076 nan 8.280 nan 0.000 0.537 139 K N 0.089 120.545 120.400 0.094 0.000 2.025 139 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 139 K C 1.780 178.437 176.600 0.095 0.000 1.049 139 K CA 0.935 57.249 56.287 0.044 0.000 0.933 139 K CB -0.564 31.937 32.500 0.002 0.000 0.714 139 K HN 0.084 nan 8.250 nan 0.000 0.438 140 L N 0.634 121.958 121.223 0.168 0.000 2.129 140 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 140 L C 1.845 178.793 176.870 0.129 0.000 1.087 140 L CA 1.332 56.316 54.840 0.239 0.000 0.757 140 L CB -0.826 41.463 42.059 0.383 0.000 0.896 140 L HN 0.203 nan 8.230 nan 0.000 0.434 141 L N -0.626 120.653 121.223 0.094 0.000 2.127 141 L HA -0.149 4.191 4.340 -0.001 0.000 0.211 141 L C 2.471 179.358 176.870 0.029 0.000 1.089 141 L CA 1.956 56.815 54.840 0.032 0.000 0.757 141 L CB -1.643 40.439 42.059 0.037 0.000 0.899 141 L HN 0.328 nan 8.230 nan 0.000 0.434 142 G N -1.068 107.758 108.800 0.044 0.000 2.404 142 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.215 142 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.215 142 G C 1.534 176.472 174.900 0.063 0.000 1.174 142 G CA 0.531 45.655 45.100 0.040 0.000 0.780 142 G HN 0.391 nan 8.290 nan 0.000 0.537 143 L N 0.777 122.066 121.223 0.109 0.000 2.551 143 L HA 0.187 4.526 4.340 -0.001 0.000 0.228 143 L C 2.760 179.787 176.870 0.262 0.000 1.153 143 L CA 0.456 55.400 54.840 0.173 0.000 0.851 143 L CB 0.039 42.229 42.059 0.218 0.000 0.959 143 L HN 0.309 nan 8.230 nan 0.000 0.451 144 A N -0.469 122.406 122.820 0.092 0.000 2.303 144 A HA 0.393 4.713 4.320 -0.001 0.000 0.217 144 A C 1.659 179.236 177.584 -0.013 0.000 1.205 144 A CA 0.499 52.489 52.037 -0.079 0.000 0.875 144 A CB -0.065 18.592 19.000 -0.571 0.000 0.910 144 A HN 0.390 nan 8.150 nan 0.000 0.501 145 G N -0.532 108.286 108.800 0.029 0.000 2.273 145 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.280 145 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.280 145 G C 0.006 174.927 174.900 0.035 0.000 1.047 145 G CA 0.343 45.465 45.100 0.036 0.000 0.869 145 G HN 1.116 nan 8.290 nan 0.000 0.502 146 V N 0.143 120.086 119.914 0.047 0.000 2.383 146 V HA 0.469 4.589 4.120 -0.001 0.000 0.261 146 V C 0.431 176.674 176.094 0.249 0.000 0.987 146 V CA -0.844 61.531 62.300 0.126 0.000 0.853 146 V CB 0.745 32.608 31.823 0.065 0.000 1.095 146 V HN 0.357 nan 8.190 nan 0.000 0.461 147 I N 4.253 124.931 120.570 0.180 0.000 2.331 147 I HA 0.411 4.580 4.170 -0.001 0.000 0.292 147 I C -2.087 174.073 176.117 0.072 0.000 0.998 147 I CA -1.917 59.430 61.300 0.079 0.000 1.267 147 I CB 1.712 39.734 38.000 0.036 0.000 1.386 147 I HN 0.298 nan 8.210 nan 0.000 0.476 148 P HA -0.038 nan 4.420 nan 0.000 0.267 148 P C -0.726 176.522 177.300 -0.086 0.000 1.209 148 P CA -0.238 62.633 63.100 -0.382 0.000 0.763 148 P CB 0.380 31.645 31.700 -0.724 0.000 0.816 149 Q N 2.580 122.399 119.800 0.033 0.000 2.286 149 Q HA 0.088 4.428 4.340 -0.001 0.000 0.267 149 Q C -0.329 175.683 176.000 0.020 0.000 1.028 149 Q CA 0.614 56.439 55.803 0.038 0.000 0.901 149 Q CB 0.420 29.200 28.738 0.070 0.000 1.183 149 Q HN 0.366 nan 8.270 nan 0.000 0.392 150 T N 2.753 117.312 114.554 0.008 0.000 2.969 150 T HA 0.214 4.563 4.350 -0.001 0.000 0.258 150 T C 1.103 175.817 174.700 0.024 0.000 0.962 150 T CA 0.555 62.658 62.100 0.005 0.000 0.903 150 T CB 0.360 69.208 68.868 -0.033 0.000 1.177 150 T HN 0.662 nan 8.240 nan 0.000 0.511 151 A N 1.596 124.433 122.820 0.027 0.000 2.014 151 A HA 0.216 4.535 4.320 -0.001 0.000 0.218 151 A C 1.036 178.640 177.584 0.033 0.000 1.163 151 A CA 0.722 52.778 52.037 0.032 0.000 0.652 151 A CB 0.077 19.094 19.000 0.027 0.000 0.808 151 A HN 0.368 nan 8.150 nan 0.000 0.449 152 R N -1.844 118.678 120.500 0.035 0.000 2.673 152 R HA 0.372 4.711 4.340 -0.001 0.000 0.281 152 R C -0.903 175.421 176.300 0.040 0.000 0.991 152 R CA -0.684 55.437 56.100 0.034 0.000 0.896 152 R CB 1.274 31.593 30.300 0.030 0.000 1.201 152 R HN 0.263 nan 8.270 nan 0.000 0.457 153 C N 2.055 121.375 119.300 0.034 0.000 2.538 153 C HA 0.083 4.543 4.460 -0.001 0.000 0.408 153 C C 1.954 176.968 174.990 0.039 0.000 1.421 153 C CA 0.420 59.458 59.018 0.034 0.000 1.642 153 C CB -0.506 27.242 27.740 0.014 0.000 2.553 153 C HN 0.971 nan 8.230 nan 0.000 0.604 154 A N 4.841 127.692 122.820 0.052 0.000 2.070 154 A HA -0.094 4.225 4.320 -0.001 0.000 0.220 154 A C 2.416 180.026 177.584 0.044 0.000 1.159 154 A CA 1.777 53.850 52.037 0.060 0.000 0.656 154 A CB -0.363 18.687 19.000 0.082 0.000 0.800 154 A HN 0.987 nan 8.150 nan 0.000 0.453 155 R N -0.979 119.539 120.500 0.031 0.000 2.102 155 R HA -0.015 4.325 4.340 -0.001 0.000 0.208 155 R C 2.081 178.390 176.300 0.015 0.000 1.131 155 R CA 1.444 57.556 56.100 0.021 0.000 1.054 155 R CB -0.196 30.112 30.300 0.013 0.000 0.954 155 R HN 0.664 nan 8.270 nan 0.000 0.465 156 C N -2.053 117.253 119.300 0.010 0.000 3.019 156 C HA 0.573 5.033 4.460 -0.001 0.000 0.295 156 C C 1.430 176.426 174.990 0.010 0.000 1.256 156 C CA 0.195 59.217 59.018 0.006 0.000 1.706 156 C CB 0.441 28.180 27.740 -0.002 0.000 2.153 156 C HN 0.702 nan 8.230 nan 0.000 0.618 157 G N 0.856 109.664 108.800 0.014 0.000 2.179 157 G HA2 0.143 4.103 3.960 -0.001 0.000 0.220 157 G HA3 0.143 4.103 3.960 -0.001 0.000 0.220 157 G C 0.248 175.157 174.900 0.015 0.000 0.990 157 G CA 0.163 45.273 45.100 0.017 0.000 0.646 157 G HN 1.520 nan 8.290 nan 0.000 0.517 158 A N 1.257 124.084 122.820 0.011 0.000 2.488 158 A HA 0.624 4.944 4.320 -0.001 0.000 0.249 158 A C -1.363 176.231 177.584 0.017 0.000 1.083 158 A CA -0.476 51.567 52.037 0.010 0.000 0.768 158 A CB 0.069 19.069 19.000 0.001 0.000 1.017 158 A HN 0.186 nan 8.150 nan 0.000 0.496 159 P HA 0.088 nan 4.420 nan 0.000 0.266 159 P C -0.561 176.757 177.300 0.031 0.000 1.193 159 P CA 0.505 63.620 63.100 0.024 0.000 0.770 159 P CB 0.228 31.941 31.700 0.021 0.000 0.836 160 D N -0.907 119.515 120.400 0.038 0.000 2.716 160 D HA -0.109 4.531 4.640 -0.001 0.000 0.239 160 D C -1.979 174.358 176.300 0.061 0.000 1.125 160 D CA 0.322 54.350 54.000 0.047 0.000 0.681 160 D CB -1.645 39.182 40.800 0.044 0.000 1.070 160 D HN 0.344 nan 8.370 nan 0.000 0.432 161 P HA 0.043 nan 4.420 nan 0.000 0.268 161 P C 0.525 177.912 177.300 0.145 0.000 1.205 161 P CA 0.320 63.477 63.100 0.095 0.000 0.771 161 P CB 0.797 32.545 31.700 0.080 0.000 0.858 162 E N 0.696 121.036 120.200 0.233 0.000 2.511 162 E HA 0.075 4.425 4.350 -0.001 0.000 0.209 162 E C 0.264 176.955 176.600 0.152 0.000 0.986 162 E CA -0.048 56.477 56.400 0.208 0.000 0.974 162 E CB 0.241 30.035 29.700 0.157 0.000 1.030 162 E HN 0.644 nan 8.360 nan 0.000 0.490 163 H N 1.490 120.555 119.070 -0.008 0.000 2.533 163 H HA 0.295 4.850 4.556 -0.001 0.000 0.343 163 H C -2.363 172.831 175.328 -0.222 0.000 1.160 163 H CA -2.340 53.617 56.048 -0.153 0.000 1.218 163 H CB 1.685 31.388 29.762 -0.098 0.000 1.566 163 H HN -0.112 nan 8.280 nan 0.000 0.522 164 P HA -0.060 nan 4.420 nan 0.000 0.270 164 P C -0.295 177.004 177.300 -0.002 0.000 1.223 164 P CA 0.144 63.060 63.100 -0.307 0.000 0.785 164 P CB 0.617 32.062 31.700 -0.424 0.000 0.923 165 D N 1.751 122.211 120.400 0.100 0.000 2.404 165 D HA 0.264 4.904 4.640 -0.001 0.000 0.267 165 D C -1.939 174.428 176.300 0.112 0.000 1.194 165 D CA -2.359 51.703 54.000 0.103 0.000 0.910 165 D CB 0.405 41.285 40.800 0.133 0.000 1.090 165 D HN -0.006 nan 8.370 nan 0.000 0.511 166 P HA -0.077 nan 4.420 nan 0.000 0.218 166 P C 1.436 178.783 177.300 0.078 0.000 1.148 166 P CA 0.820 63.967 63.100 0.078 0.000 0.822 166 P CB 0.374 32.105 31.700 0.052 0.000 0.784 167 L N -2.431 118.834 121.223 0.070 0.000 2.209 167 L HA 0.121 4.460 4.340 -0.001 0.000 0.207 167 L C 2.111 179.025 176.870 0.073 0.000 1.094 167 L CA 1.593 56.469 54.840 0.060 0.000 0.790 167 L CB -0.789 41.298 42.059 0.047 0.000 0.932 167 L HN 0.072 nan 8.230 nan 0.000 0.447 168 G N -2.331 106.530 108.800 0.102 0.000 3.342 168 G HA2 0.336 4.296 3.960 -0.001 0.000 0.252 168 G HA3 0.336 4.296 3.960 -0.001 0.000 0.252 168 G C 1.097 176.130 174.900 0.223 0.000 1.011 168 G CA 0.480 45.656 45.100 0.126 0.000 0.869 168 G HN 0.361 nan 8.290 nan 0.000 0.514 169 G N -0.173 108.766 108.800 0.231 0.000 2.184 169 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.264 169 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.264 169 G C 0.744 175.819 174.900 0.292 0.000 0.975 169 G CA 1.030 46.315 45.100 0.307 0.000 0.642 169 G HN 0.572 nan 8.290 nan 0.000 0.536 170 Q N -0.969 118.982 119.800 0.251 0.000 3.073 170 Q HA 0.783 5.123 4.340 -0.001 0.000 0.219 170 Q C 0.488 176.596 176.000 0.180 0.000 1.167 170 Q CA -0.088 55.824 55.803 0.180 0.000 0.334 170 Q CB 0.488 29.334 28.738 0.181 0.000 5.769 170 Q HN 0.427 nan 8.270 nan 0.000 0.319 171 L N 0.649 121.961 121.223 0.147 0.000 2.434 171 L HA 0.508 4.848 4.340 -0.001 0.000 0.260 171 L C -1.246 175.689 176.870 0.107 0.000 0.983 171 L CA -0.483 54.451 54.840 0.156 0.000 0.820 171 L CB 2.001 44.154 42.059 0.157 0.000 1.361 171 L HN 0.298 nan 8.230 nan 0.000 0.410 172 L N 0.999 122.279 121.223 0.095 0.000 2.333 172 L HA 0.625 4.964 4.340 -0.001 0.000 0.269 172 L C 0.209 177.082 176.870 0.005 0.000 1.010 172 L CA -0.858 54.006 54.840 0.039 0.000 0.818 172 L CB 2.095 44.163 42.059 0.014 0.000 1.306 172 L HN 0.798 nan 8.230 nan 0.000 0.430 173 C N -0.726 118.542 119.300 -0.055 0.000 2.553 173 C HA 0.239 4.699 4.460 -0.001 0.000 0.345 173 C C 2.005 176.766 174.990 -0.383 0.000 1.369 173 C CA 0.008 58.949 59.018 -0.128 0.000 2.447 173 C CB 0.669 28.366 27.740 -0.072 0.000 2.358 173 C HN 0.970 nan 8.230 nan 0.000 0.676 174 S N 0.442 115.864 115.700 -0.463 0.000 2.447 174 S HA -0.100 4.369 4.470 -0.001 0.000 0.233 174 S C 1.440 175.859 174.600 -0.302 0.000 1.006 174 S CA 0.871 58.690 58.200 -0.636 0.000 0.957 174 S CB -0.345 62.688 63.200 -0.278 0.000 0.773 174 S HN 0.817 nan 8.310 nan 0.000 0.507 175 K N 0.826 121.117 120.400 -0.182 0.000 2.186 175 K HA 0.237 4.557 4.320 -0.001 0.000 0.202 175 K C 1.937 178.483 176.600 -0.090 0.000 1.052 175 K CA 0.697 56.923 56.287 -0.102 0.000 0.965 175 K CB -0.857 31.604 32.500 -0.065 0.000 0.746 175 K HN 0.467 nan 8.250 nan 0.000 0.457 176 C N 0.963 120.202 119.300 -0.103 0.000 2.590 176 C HA 0.336 4.796 4.460 -0.001 0.000 0.272 176 C C 1.335 176.285 174.990 -0.067 0.000 1.338 176 C CA -0.744 58.235 59.018 -0.065 0.000 1.746 176 C CB -0.521 27.193 27.740 -0.044 0.000 2.020 176 C HN 0.302 nan 8.230 nan 0.000 0.531 177 A N 0.382 123.127 122.820 -0.125 0.000 2.340 177 A HA 0.620 4.939 4.320 -0.001 0.000 0.268 177 A C 0.905 178.471 177.584 -0.029 0.000 1.100 177 A CA 0.518 52.509 52.037 -0.078 0.000 0.803 177 A CB 0.294 19.207 19.000 -0.145 0.000 1.043 177 A HN 0.528 nan 8.150 nan 0.000 0.488 178 A N 2.060 124.887 122.820 0.012 0.000 2.431 178 A HA 0.524 4.844 4.320 -0.001 0.000 0.239 178 A C 0.323 177.928 177.584 0.036 0.000 1.230 178 A CA 0.084 52.133 52.037 0.019 0.000 0.928 178 A CB -0.045 18.961 19.000 0.010 0.000 1.006 178 A HN 0.652 nan 8.150 nan 0.000 0.520 179 L N 0.401 121.658 121.223 0.058 0.000 2.333 179 L HA 0.462 4.802 4.340 -0.001 0.000 0.269 179 L C -2.584 174.314 176.870 0.046 0.000 1.010 179 L CA -2.532 52.322 54.840 0.024 0.000 0.818 179 L CB 1.707 43.746 42.059 -0.032 0.000 1.306 179 L HN -0.074 nan 8.230 nan 0.000 0.430 180 P HA 0.140 nan 4.420 nan 0.000 0.270 180 P C -2.561 174.501 177.300 -0.396 0.000 1.223 180 P CA -1.068 61.948 63.100 -0.139 0.000 0.785 180 P CB -0.422 31.222 31.700 -0.094 0.000 0.923 181 P HA 0.031 nan 4.420 nan 0.000 0.269 181 P C -0.437 176.680 177.300 -0.305 0.000 1.215 181 P CA 0.224 62.885 63.100 -0.731 0.000 0.780 181 P CB 0.236 31.605 31.700 -0.552 0.000 0.898 182 Y N 1.552 121.751 120.300 -0.169 0.000 2.426 182 Y HA 0.089 4.638 4.550 -0.001 0.000 0.344 182 Y C -1.202 174.652 175.900 -0.077 0.000 1.256 182 Y CA -1.627 56.424 58.100 -0.082 0.000 1.451 182 Y CB -0.533 37.902 38.460 -0.042 0.000 1.342 182 Y HN 0.319 nan 8.280 nan 0.000 0.600 183 P HA 0.012 nan 4.420 nan 0.000 0.271 183 P C -2.054 175.263 177.300 0.028 0.000 1.218 183 P CA -1.286 61.843 63.100 0.048 0.000 0.780 183 P CB 0.350 32.066 31.700 0.026 0.000 0.901 184 P HA -0.225 nan 4.420 nan 0.000 0.218 184 P C 1.066 178.353 177.300 -0.022 0.000 1.148 184 P CA 1.663 64.761 63.100 -0.004 0.000 0.822 184 P CB -0.309 31.388 31.700 -0.004 0.000 0.784 185 A N -0.216 122.583 122.820 -0.033 0.000 1.930 185 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 185 A C 2.455 180.008 177.584 -0.052 0.000 1.175 185 A CA 1.637 53.644 52.037 -0.050 0.000 0.627 185 A CB -1.533 17.418 19.000 -0.082 0.000 0.815 185 A HN 0.074 nan 8.150 nan 0.000 0.443 186 V N -0.060 119.807 119.914 -0.078 0.000 2.358 186 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 186 V C 2.546 178.549 176.094 -0.151 0.000 1.047 186 V CA 1.766 63.978 62.300 -0.146 0.000 1.035 186 V CB -0.706 30.978 31.823 -0.233 0.000 0.658 186 V HN 0.558 nan 8.190 nan 0.000 0.452 187 L N 0.171 121.334 121.223 -0.099 0.000 2.017 187 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 187 L C 2.413 179.180 176.870 -0.171 0.000 1.073 187 L CA 2.291 57.076 54.840 -0.092 0.000 0.745 187 L CB -0.595 41.456 42.059 -0.013 0.000 0.894 187 L HN 0.463 nan 8.230 nan 0.000 0.432 188 D N -0.400 119.913 120.400 -0.145 0.000 2.097 188 D HA -0.290 4.350 4.640 -0.001 0.000 0.195 188 D C 2.037 178.172 176.300 -0.275 0.000 0.989 188 D CA 1.285 55.141 54.000 -0.240 0.000 0.827 188 D CB -0.111 40.647 40.800 -0.071 0.000 0.966 188 D HN 0.219 nan 8.370 nan 0.000 0.456 189 F N 0.899 120.699 119.950 -0.249 0.000 2.046 189 F HA -0.124 4.402 4.527 -0.001 0.000 0.297 189 F C 2.025 177.613 175.800 -0.355 0.000 1.123 189 F CA 1.469 59.321 58.000 -0.245 0.000 1.199 189 F CB -0.499 38.381 39.000 -0.200 0.000 0.972 189 F HN -0.006 nan 8.300 nan 0.000 0.474 190 L N 0.081 121.118 121.223 -0.311 0.000 2.051 190 L HA -0.297 4.043 4.340 -0.001 0.000 0.214 190 L C 2.666 179.306 176.870 -0.383 0.000 1.076 190 L CA 1.893 56.499 54.840 -0.390 0.000 0.758 190 L CB -0.703 41.217 42.059 -0.231 0.000 0.890 190 L HN 0.170 nan 8.230 nan 0.000 0.433 191 R N -1.407 118.849 120.500 -0.407 0.000 2.090 191 R HA -0.074 4.266 4.340 -0.001 0.000 0.228 191 R C 1.568 177.738 176.300 -0.216 0.000 1.110 191 R CA 0.947 56.824 56.100 -0.372 0.000 0.973 191 R CB -0.054 29.914 30.300 -0.553 0.000 0.869 191 R HN 0.487 nan 8.270 nan 0.000 0.440 192 H N -1.807 117.129 119.070 -0.223 0.000 3.058 192 H HA 0.356 4.912 4.556 -0.001 0.000 0.266 192 H C 1.294 176.454 175.328 -0.280 0.000 1.135 192 H CA 0.153 56.082 56.048 -0.198 0.000 1.174 192 H CB 0.387 30.075 29.762 -0.125 0.000 1.581 192 H HN 0.159 nan 8.280 nan 0.000 0.553 193 A N 1.068 123.628 122.820 -0.433 0.000 1.873 193 A HA -0.076 4.243 4.320 -0.001 0.000 0.215 193 A C 2.385 179.766 177.584 -0.340 0.000 1.186 193 A CA 1.520 53.206 52.037 -0.586 0.000 0.616 193 A CB -0.753 17.323 19.000 -1.540 0.000 0.823 193 A HN 0.150 nan 8.150 nan 0.000 0.442 194 V N 0.604 120.352 119.914 -0.277 0.000 2.469 194 V HA -0.292 3.828 4.120 -0.001 0.000 0.251 194 V C 2.631 178.669 176.094 -0.093 0.000 1.064 194 V CA 2.308 64.530 62.300 -0.130 0.000 1.066 194 V CB -0.911 30.861 31.823 -0.086 0.000 0.667 194 V HN 0.559 nan 8.190 nan 0.000 0.461 195 R N 0.415 120.860 120.500 -0.092 0.000 2.105 195 R HA 0.106 4.445 4.340 -0.001 0.000 0.214 195 R C 1.282 177.539 176.300 -0.071 0.000 1.091 195 R CA 0.140 56.201 56.100 -0.065 0.000 1.007 195 R CB -0.136 30.134 30.300 -0.051 0.000 0.912 195 R HN 0.559 nan 8.270 nan 0.000 0.450 196 R N 1.606 122.058 120.500 -0.081 0.000 2.532 196 R HA 0.281 4.620 4.340 -0.001 0.000 0.272 196 R C -0.598 175.643 176.300 -0.099 0.000 1.032 196 R CA -0.509 55.544 56.100 -0.077 0.000 1.089 196 R CB 0.442 30.706 30.300 -0.058 0.000 1.098 196 R HN -0.299 nan 8.270 nan 0.000 0.526 197 T N 1.297 115.793 114.554 -0.096 0.000 2.923 197 T HA -0.060 4.290 4.350 -0.001 0.000 0.320 197 T C 1.653 176.230 174.700 -0.206 0.000 1.074 197 T CA -0.163 61.860 62.100 -0.128 0.000 1.131 197 T CB 0.649 69.456 68.868 -0.103 0.000 1.058 197 T HN 0.471 nan 8.240 nan 0.000 0.535 198 V N 3.760 123.498 119.914 -0.293 0.000 2.295 198 V HA -0.171 3.949 4.120 -0.001 0.000 0.246 198 V C 2.669 178.274 176.094 -0.815 0.000 1.049 198 V CA 1.780 63.738 62.300 -0.570 0.000 1.024 198 V CB -0.637 30.858 31.823 -0.546 0.000 0.648 198 V HN 0.754 nan 8.190 nan 0.000 0.447 199 R N -0.025 120.187 120.500 -0.481 0.000 2.112 199 R HA -0.266 4.073 4.340 -0.001 0.000 0.242 199 R C 2.381 178.613 176.300 -0.115 0.000 1.137 199 R CA 2.010 57.966 56.100 -0.240 0.000 0.944 199 R CB -0.637 29.605 30.300 -0.097 0.000 0.857 199 R HN 0.533 nan 8.270 nan 0.000 0.435 200 A N -0.439 122.321 122.820 -0.100 0.000 1.940 200 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 200 A C 2.199 179.811 177.584 0.047 0.000 1.176 200 A CA 2.098 54.123 52.037 -0.020 0.000 0.631 200 A CB -0.469 18.512 19.000 -0.032 0.000 0.814 200 A HN 0.380 nan 8.150 nan 0.000 0.446 201 S N -1.217 114.490 115.700 0.012 0.000 2.395 201 S HA 0.041 4.511 4.470 -0.001 0.000 0.225 201 S C 1.572 176.489 174.600 0.528 0.000 1.027 201 S CA 0.692 59.017 58.200 0.207 0.000 0.965 201 S CB -0.507 62.748 63.200 0.092 0.000 0.812 201 S HN 0.634 nan 8.310 nan 0.000 0.482 202 F N 1.618 121.723 119.950 0.259 0.000 2.216 202 F HA -0.122 4.405 4.527 -0.001 0.000 0.300 202 F C 2.419 178.356 175.800 0.227 0.000 1.085 202 F CA 0.655 58.849 58.000 0.323 0.000 1.326 202 F CB -0.174 38.914 39.000 0.146 0.000 1.027 202 F HN 0.262 nan 8.300 nan 0.000 0.497 203 E N -0.506 119.885 120.200 0.319 0.000 2.274 203 E HA -0.103 4.247 4.350 -0.001 0.000 0.194 203 E C 0.617 177.276 176.600 0.098 0.000 0.996 203 E CA 0.526 57.023 56.400 0.161 0.000 0.840 203 E CB 0.102 29.865 29.700 0.105 0.000 0.772 203 E HN 0.257 nan 8.360 nan 0.000 0.491 204 Q N 0.875 120.762 119.800 0.146 0.000 2.788 204 Q HA 0.247 4.587 4.340 -0.001 0.000 0.285 204 Q C -2.440 173.499 176.000 -0.100 0.000 1.063 204 Q CA -1.644 54.187 55.803 0.046 0.000 0.958 204 Q CB 1.014 29.811 28.738 0.099 0.000 1.211 204 Q HN 0.133 nan 8.270 nan 0.000 0.478 205 P HA 0.053 nan 4.420 nan 0.000 0.271 205 P C -0.230 176.391 177.300 -1.132 0.000 1.244 205 P CA -0.265 62.007 63.100 -1.379 0.000 0.793 205 P CB 0.809 31.896 31.700 -1.022 0.000 0.984 206 V N 1.861 120.876 119.914 -1.498 0.000 2.555 206 V HA 0.338 4.458 4.120 -0.001 0.000 0.302 206 V C -2.222 173.573 176.094 -0.499 0.000 1.038 206 V CA -2.043 59.813 62.300 -0.740 0.000 0.887 206 V CB 1.450 32.924 31.823 -0.582 0.000 0.991 206 V HN 0.513 nan 8.190 nan 0.000 0.434 207 P HA 0.001 nan 4.420 nan 0.000 0.264 207 P C 1.007 178.224 177.300 -0.139 0.000 1.183 207 P CA 0.373 63.356 63.100 -0.195 0.000 0.763 207 P CB 0.568 32.189 31.700 -0.132 0.000 0.807 208 S N 3.283 118.925 115.700 -0.096 0.000 2.420 208 S HA -0.268 4.202 4.470 -0.001 0.000 0.237 208 S C 1.844 176.447 174.600 0.005 0.000 1.023 208 S CA 1.356 59.541 58.200 -0.024 0.000 0.991 208 S CB -1.093 62.108 63.200 0.001 0.000 0.792 208 S HN 0.457 nan 8.310 nan 0.000 0.488 209 A N 1.699 124.510 122.820 -0.016 0.000 1.933 209 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 209 A C 1.829 179.420 177.584 0.011 0.000 1.175 209 A CA 1.659 53.698 52.037 0.002 0.000 0.628 209 A CB -0.614 18.380 19.000 -0.010 0.000 0.814 209 A HN 0.588 nan 8.150 nan 0.000 0.444 210 D N -1.280 119.109 120.400 -0.019 0.000 2.339 210 D HA 0.077 4.716 4.640 -0.001 0.000 0.217 210 D C 1.900 178.186 176.300 -0.023 0.000 1.050 210 D CA 0.169 54.157 54.000 -0.020 0.000 0.856 210 D CB -0.076 40.687 40.800 -0.062 0.000 0.922 210 D HN 0.450 nan 8.370 nan 0.000 0.518 211 R N 0.576 121.081 120.500 0.009 0.000 2.090 211 R HA -0.019 4.321 4.340 -0.001 0.000 0.228 211 R C -0.643 175.759 176.300 0.171 0.000 1.110 211 R CA 0.776 56.894 56.100 0.030 0.000 0.973 211 R CB -0.970 29.404 30.300 0.122 0.000 0.869 211 R HN 0.159 nan 8.270 nan 0.000 0.440 212 P HA -0.156 nan 4.420 nan 0.000 0.216 212 P C 0.940 178.391 177.300 0.251 0.000 1.150 212 P CA 1.719 65.004 63.100 0.308 0.000 0.843 212 P CB 0.016 31.831 31.700 0.192 0.000 0.787 213 A N -0.690 122.230 122.820 0.167 0.000 1.933 213 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 213 A C 2.217 179.872 177.584 0.117 0.000 1.175 213 A CA 1.346 53.489 52.037 0.178 0.000 0.628 213 A CB -1.597 17.521 19.000 0.196 0.000 0.814 213 A HN 0.118 nan 8.150 nan 0.000 0.444 214 L N -2.579 118.641 121.223 -0.005 0.000 2.046 214 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 214 L C 2.623 179.530 176.870 0.061 0.000 1.077 214 L CA 1.374 56.163 54.840 -0.085 0.000 0.747 214 L CB -0.538 41.301 42.059 -0.367 0.000 0.896 214 L HN 0.625 nan 8.230 nan 0.000 0.432 215 W N 0.054 121.451 121.300 0.161 0.000 2.358 215 W HA -0.141 4.519 4.660 0.000 0.000 0.303 215 W C 2.805 179.435 176.519 0.184 0.000 1.208 215 W CA 0.235 57.689 57.345 0.182 0.000 1.274 215 W CB -0.128 29.419 29.460 0.145 0.000 1.138 215 W HN -0.027 nan 8.180 nan 0.000 0.515 216 R N 0.113 120.846 120.500 0.389 0.000 2.075 216 R HA -0.082 4.258 4.340 -0.001 0.000 0.232 216 R C 2.172 178.634 176.300 0.270 0.000 1.126 216 R CA 1.511 57.782 56.100 0.284 0.000 0.963 216 R CB -1.593 28.846 30.300 0.232 0.000 0.858 216 R HN 0.240 nan 8.270 nan 0.000 0.435 217 A N 1.357 124.346 122.820 0.282 0.000 1.902 217 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 217 A C 2.248 180.006 177.584 0.290 0.000 1.181 217 A CA 1.121 53.330 52.037 0.286 0.000 0.623 217 A CB -0.549 18.610 19.000 0.265 0.000 0.818 217 A HN 0.216 nan 8.150 nan 0.000 0.443 218 L N 0.089 121.476 121.223 0.274 0.000 2.017 218 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 218 L C 2.275 179.353 176.870 0.348 0.000 1.073 218 L CA 2.477 57.409 54.840 0.153 0.000 0.745 218 L CB -0.585 41.468 42.059 -0.009 0.000 0.894 218 L HN 0.533 nan 8.230 nan 0.000 0.432 219 E N -0.748 119.685 120.200 0.387 0.000 2.038 219 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 219 E C 2.162 178.871 176.600 0.182 0.000 1.000 219 E CA 1.152 57.730 56.400 0.297 0.000 0.803 219 E CB -0.168 29.622 29.700 0.149 0.000 0.750 219 E HN 0.227 nan 8.360 nan 0.000 0.448 220 K N 0.627 121.139 120.400 0.186 0.000 2.032 220 K HA -0.153 4.167 4.320 -0.001 0.000 0.209 220 K C 1.970 178.666 176.600 0.160 0.000 1.048 220 K CA 1.009 57.386 56.287 0.149 0.000 0.927 220 K CB -0.604 31.999 32.500 0.171 0.000 0.712 220 K HN 0.081 nan 8.250 nan 0.000 0.441 221 F N 1.258 121.258 119.950 0.083 0.000 2.046 221 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 221 F C 2.160 177.980 175.800 0.033 0.000 1.123 221 F CA 1.423 59.458 58.000 0.059 0.000 1.199 221 F CB -0.557 38.473 39.000 0.050 0.000 0.972 221 F HN -0.226 nan 8.300 nan 0.000 0.474 222 V N 0.327 120.281 119.914 0.068 0.000 2.407 222 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 222 V C 2.526 178.473 176.094 -0.246 0.000 1.055 222 V CA 2.320 64.578 62.300 -0.071 0.000 1.049 222 V CB -1.407 30.526 31.823 0.185 0.000 0.662 222 V HN 0.647 nan 8.190 nan 0.000 0.455 223 T N -2.552 111.877 114.554 -0.208 0.000 2.915 223 T HA -0.093 4.257 4.350 -0.001 0.000 0.269 223 T C 1.745 176.421 174.700 -0.039 0.000 1.071 223 T CA 1.361 63.378 62.100 -0.138 0.000 1.132 223 T CB -0.228 68.615 68.868 -0.043 0.000 0.878 223 T HN 0.259 nan 8.240 nan 0.000 0.479 224 V N 1.065 120.923 119.914 -0.094 0.000 2.719 224 V HA -0.011 4.108 4.120 -0.001 0.000 0.252 224 V C 2.759 178.765 176.094 -0.145 0.000 1.065 224 V CA 1.225 63.469 62.300 -0.093 0.000 1.086 224 V CB -0.306 31.467 31.823 -0.083 0.000 0.700 224 V HN 0.450 nan 8.190 nan 0.000 0.467 225 Q N -0.744 118.899 119.800 -0.261 0.000 2.349 225 Q HA 0.214 4.554 4.340 -0.001 0.000 0.209 225 Q C 0.312 176.229 176.000 -0.139 0.000 0.920 225 Q CA 0.588 56.218 55.803 -0.288 0.000 0.901 225 Q CB 1.095 29.467 28.738 -0.610 0.000 1.021 225 Q HN 0.487 nan 8.270 nan 0.000 0.519 226 V N 0.520 120.402 119.914 -0.053 0.000 2.604 226 V HA 0.606 4.726 4.120 -0.001 0.000 0.305 226 V C 0.337 176.540 176.094 0.182 0.000 1.043 226 V CA -0.923 61.411 62.300 0.056 0.000 0.888 226 V CB 1.519 33.402 31.823 0.101 0.000 0.995 226 V HN 0.176 nan 8.190 nan 0.000 0.429 227 G N 1.710 110.552 108.800 0.070 0.000 2.539 227 G HA2 0.648 4.607 3.960 -0.001 0.000 0.258 227 G HA3 0.648 4.607 3.960 -0.001 0.000 0.258 227 G C 0.174 175.024 174.900 -0.083 0.000 1.202 227 G CA 0.343 45.459 45.100 0.026 0.000 0.851 227 G HN 1.592 nan 8.290 nan 0.000 0.556 228 G N -2.191 106.524 108.800 -0.142 0.000 2.340 228 G HA2 0.291 4.251 3.960 -0.001 0.000 0.527 228 G HA3 0.291 4.251 3.960 -0.001 0.000 0.527 228 G C -1.039 173.691 174.900 -0.284 0.000 1.381 228 G CA -0.081 44.845 45.100 -0.289 0.000 1.001 228 G HN 1.545 nan 8.290 nan 0.000 0.626 229 V N 2.440 122.226 119.914 -0.213 0.000 2.218 229 V HA 0.337 4.456 4.120 -0.001 0.000 0.261 229 V C 0.536 176.573 176.094 -0.095 0.000 1.142 229 V CA -0.777 61.460 62.300 -0.106 0.000 0.965 229 V CB -0.573 31.215 31.823 -0.059 0.000 1.190 229 V HN 0.689 nan 8.190 nan 0.000 0.478 230 H N 4.609 123.664 119.070 -0.025 0.000 3.901 230 H HA 0.011 4.567 4.556 0.000 0.000 0.233 230 H C 1.718 176.879 175.328 -0.279 0.000 1.479 230 H CA 0.761 56.775 56.048 -0.057 0.000 1.555 230 H CB 0.271 29.988 29.762 -0.075 0.000 1.802 230 H HN 0.858 nan 8.280 nan 0.000 0.666 231 S N 2.468 118.165 115.700 -0.005 0.000 2.453 231 S HA -0.115 4.355 4.470 -0.001 0.000 0.231 231 S C 1.996 176.590 174.600 -0.010 0.000 1.005 231 S CA -0.094 58.088 58.200 -0.030 0.000 0.949 231 S CB -0.353 62.863 63.200 0.028 0.000 0.774 231 S HN 0.793 nan 8.310 nan 0.000 0.510 232 W N 1.996 123.378 121.300 0.135 0.000 2.480 232 W HA 0.009 4.668 4.660 -0.001 0.000 0.257 232 W C 1.127 177.710 176.519 0.106 0.000 1.235 232 W CA 0.427 57.865 57.345 0.154 0.000 1.218 232 W CB -0.768 28.854 29.460 0.269 0.000 1.131 232 W HN 0.286 nan 8.180 nan 0.000 0.606 233 R N 0.708 120.810 120.500 -0.663 0.000 2.280 233 R HA -0.076 4.263 4.340 -0.001 0.000 0.207 233 R C 2.286 178.433 176.300 -0.255 0.000 1.043 233 R CA 0.975 56.713 56.100 -0.602 0.000 1.006 233 R CB -0.286 29.603 30.300 -0.685 0.000 0.885 233 R HN 0.137 nan 8.270 nan 0.000 0.467 234 Q N 0.193 119.894 119.800 -0.164 0.000 2.436 234 Q HA -0.006 4.333 4.340 -0.001 0.000 0.209 234 Q C 1.621 177.546 176.000 -0.126 0.000 0.965 234 Q CA 0.839 56.567 55.803 -0.125 0.000 0.910 234 Q CB 0.214 28.896 28.738 -0.093 0.000 0.980 234 Q HN 0.434 nan 8.270 nan 0.000 0.491 235 L N -0.061 121.117 121.223 -0.075 0.000 2.552 235 L HA 0.019 4.358 4.340 -0.001 0.000 0.227 235 L C 0.857 177.605 176.870 -0.205 0.000 1.146 235 L CA 0.073 54.878 54.840 -0.058 0.000 0.858 235 L CB 0.069 42.239 42.059 0.185 0.000 0.969 235 L HN -0.086 nan 8.230 nan 0.000 0.451 236 V N 0.000 119.760 119.914 -0.256 0.000 2.409 236 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 236 V CA 0.000 61.995 62.300 -0.507 0.000 1.235 236 V CB 0.000 31.582 31.823 -0.402 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556