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 2q2g_1_A DATA FIRST_RESID 4 DATA SEQUENCE RSHEVPLLVT LEELYLGKRK KIKVTRKRFI EHKVRNEENI VEVEIKPGWK DATA SEQUENCE DGTKLTYSGE GDQESPGTSP GDLVLIIQTK THPRFTRDDC HLIXKVTIPL DATA SEQUENCE VRALTGFTCP VTTLDNRNLQ IPIKEIVNPK TRKIVPNEGX PIKNQPGQKG DATA SEQUENCE DLILEFDICF PKSLTPEQKK LIKEAL 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.347 176.300 0.079 0.000 0.893 4 R CA 0.000 56.133 56.100 0.054 0.000 0.921 4 R CB 0.000 30.330 30.300 0.050 0.000 0.687 5 S N -0.223 115.540 115.700 0.105 0.000 2.614 5 S HA 0.598 5.065 4.470 -0.005 0.000 0.280 5 S C -1.398 173.321 174.600 0.198 0.000 1.111 5 S CA -1.043 57.246 58.200 0.149 0.000 0.847 5 S CB 1.779 65.019 63.200 0.067 0.000 1.079 5 S HN 0.861 nan 8.310 nan 0.000 0.452 6 H N -0.141 118.932 119.070 0.005 0.000 2.980 6 H HA 0.653 5.205 4.556 -0.005 0.000 0.367 6 H C -1.461 173.866 175.328 -0.001 0.000 1.206 6 H CA -0.750 55.297 56.048 -0.001 0.000 1.126 6 H CB 1.085 30.844 29.762 -0.006 0.000 1.838 6 H HN 0.806 nan 8.280 nan 0.000 0.552 7 E N 1.189 121.356 120.200 -0.054 0.000 2.231 7 E HA 0.543 4.890 4.350 -0.005 0.000 0.277 7 E C -0.706 175.842 176.600 -0.087 0.000 0.999 7 E CA -1.210 55.127 56.400 -0.105 0.000 0.827 7 E CB 2.837 32.510 29.700 -0.044 0.000 1.101 7 E HN 0.250 nan 8.360 nan 0.000 0.393 8 V N 3.494 123.344 119.914 -0.107 0.000 2.686 8 V HA 0.280 4.397 4.120 -0.005 0.000 0.306 8 V C -2.421 173.644 176.094 -0.049 0.000 1.065 8 V CA -2.153 60.108 62.300 -0.065 0.000 0.894 8 V CB 1.996 33.764 31.823 -0.092 0.000 1.004 8 V HN 0.575 nan 8.190 nan 0.000 0.424 9 P HA 0.229 nan 4.420 nan 0.000 0.268 9 P C -0.993 176.297 177.300 -0.017 0.000 1.205 9 P CA -0.243 62.846 63.100 -0.019 0.000 0.771 9 P CB 0.563 32.258 31.700 -0.008 0.000 0.858 10 L N 4.521 125.739 121.223 -0.008 0.000 2.353 10 L HA 0.349 4.685 4.340 -0.005 0.000 0.270 10 L C -1.161 175.725 176.870 0.027 0.000 1.003 10 L CA -0.315 54.530 54.840 0.008 0.000 0.862 10 L CB 0.125 42.197 42.059 0.022 0.000 1.221 10 L HN 0.199 nan 8.230 nan 0.000 0.430 11 L N 6.034 127.273 121.223 0.026 0.000 2.361 11 L HA 0.517 4.854 4.340 -0.005 0.000 0.278 11 L C 0.112 177.013 176.870 0.053 0.000 1.113 11 L CA -0.418 54.444 54.840 0.036 0.000 0.849 11 L CB 0.963 43.039 42.059 0.028 0.000 1.155 11 L HN 0.557 nan 8.230 nan 0.000 0.452 12 V N -0.032 119.922 119.914 0.068 0.000 3.126 12 V HA 0.807 4.924 4.120 -0.005 0.000 0.314 12 V C 0.049 176.197 176.094 0.090 0.000 1.138 12 V CA -0.626 61.725 62.300 0.084 0.000 1.034 12 V CB 1.940 33.829 31.823 0.110 0.000 1.075 12 V HN 0.734 nan 8.190 nan 0.000 0.442 13 T N -0.638 113.976 114.554 0.100 0.000 2.944 13 T HA 0.566 4.913 4.350 -0.005 0.000 0.284 13 T C 0.956 175.735 174.700 0.131 0.000 1.010 13 T CA -0.656 61.519 62.100 0.125 0.000 1.025 13 T CB 1.473 70.420 68.868 0.131 0.000 1.079 13 T HN 0.653 nan 8.240 nan 0.000 0.516 14 L N 0.133 121.447 121.223 0.152 0.000 2.131 14 L HA -0.077 4.260 4.340 -0.005 0.000 0.210 14 L C 2.724 179.652 176.870 0.097 0.000 1.092 14 L CA 1.388 56.283 54.840 0.091 0.000 0.759 14 L CB -0.564 41.486 42.059 -0.014 0.000 0.903 14 L HN 0.754 nan 8.230 nan 0.000 0.435 15 E N 0.188 120.458 120.200 0.117 0.000 2.110 15 E HA -0.212 4.135 4.350 -0.005 0.000 0.193 15 E C 2.071 178.746 176.600 0.125 0.000 0.988 15 E CA 1.101 57.562 56.400 0.103 0.000 0.804 15 E CB -0.005 29.758 29.700 0.104 0.000 0.745 15 E HN 0.454 nan 8.360 nan 0.000 0.458 16 E N -0.004 120.261 120.200 0.109 0.000 2.106 16 E HA -0.103 4.244 4.350 -0.005 0.000 0.192 16 E C 1.905 178.554 176.600 0.082 0.000 0.984 16 E CA 0.627 57.080 56.400 0.089 0.000 0.806 16 E CB -0.024 29.726 29.700 0.084 0.000 0.750 16 E HN 0.242 nan 8.360 nan 0.000 0.458 17 L N -0.117 121.168 121.223 0.103 0.000 2.395 17 L HA -0.110 4.226 4.340 -0.005 0.000 0.218 17 L C 2.163 179.070 176.870 0.061 0.000 1.130 17 L CA 0.584 55.476 54.840 0.087 0.000 0.826 17 L CB -0.146 41.980 42.059 0.112 0.000 0.941 17 L HN 0.186 nan 8.230 nan 0.000 0.451 18 Y N 0.200 120.483 120.300 -0.029 0.000 2.201 18 Y HA -0.065 4.482 4.550 -0.005 0.000 0.292 18 Y C 2.135 178.003 175.900 -0.053 0.000 1.119 18 Y CA 1.348 59.417 58.100 -0.052 0.000 1.127 18 Y CB 0.227 38.650 38.460 -0.063 0.000 1.019 18 Y HN -0.043 nan 8.280 nan 0.000 0.514 19 L N -0.262 121.060 121.223 0.164 0.000 2.477 19 L HA 0.297 4.634 4.340 -0.005 0.000 0.220 19 L C 0.834 177.689 176.870 -0.024 0.000 1.106 19 L CA 0.364 55.247 54.840 0.072 0.000 0.851 19 L CB -0.493 41.644 42.059 0.130 0.000 0.994 19 L HN 0.389 nan 8.230 nan 0.000 0.462 20 G N 1.243 110.020 108.800 -0.037 0.000 2.705 20 G HA2 -0.119 3.838 3.960 -0.005 0.000 0.686 20 G HA3 -0.119 3.838 3.960 -0.005 0.000 0.686 20 G C -0.971 173.904 174.900 -0.041 0.000 1.285 20 G CA -0.570 44.478 45.100 -0.088 0.000 0.800 20 G HN 0.157 nan 8.290 nan 0.000 0.611 21 K N -0.127 120.245 120.400 -0.047 0.000 2.557 21 K HA 0.658 4.975 4.320 -0.005 0.000 0.257 21 K C -0.571 176.023 176.600 -0.010 0.000 0.933 21 K CA -0.752 55.529 56.287 -0.011 0.000 0.820 21 K CB 1.438 33.950 32.500 0.020 0.000 1.330 21 K HN 0.871 nan 8.250 nan 0.000 0.432 22 R N 3.751 124.250 120.500 -0.002 0.000 2.343 22 R HA 0.526 4.862 4.340 -0.005 0.000 0.320 22 R C -1.095 175.218 176.300 0.023 0.000 0.956 22 R CA -0.463 55.642 56.100 0.008 0.000 0.836 22 R CB 0.677 30.976 30.300 -0.001 0.000 1.151 22 R HN 0.883 nan 8.270 nan 0.000 0.450 23 K N 2.253 122.675 120.400 0.037 0.000 2.548 23 K HA 0.427 4.744 4.320 -0.005 0.000 0.282 23 K C -1.287 175.336 176.600 0.040 0.000 1.006 23 K CA -1.270 55.038 56.287 0.035 0.000 0.892 23 K CB 1.206 33.726 32.500 0.033 0.000 1.499 23 K HN 0.126 nan 8.250 nan 0.000 0.433 24 K N 1.406 121.823 120.400 0.028 0.000 2.234 24 K HA 0.407 4.724 4.320 -0.005 0.000 0.282 24 K C -0.374 176.233 176.600 0.012 0.000 1.039 24 K CA -0.596 55.704 56.287 0.022 0.000 0.928 24 K CB 0.594 33.103 32.500 0.016 0.000 1.039 24 K HN 0.503 nan 8.250 nan 0.000 0.470 25 I N 2.304 122.873 120.570 -0.002 0.000 2.569 25 I HA 0.295 4.462 4.170 -0.005 0.000 0.296 25 I C 0.191 176.281 176.117 -0.045 0.000 1.028 25 I CA -0.879 60.407 61.300 -0.024 0.000 1.082 25 I CB 1.776 39.751 38.000 -0.041 0.000 1.264 25 I HN 0.306 nan 8.210 nan 0.000 0.429 26 K N 4.709 125.085 120.400 -0.040 0.000 2.211 26 K HA 0.607 4.924 4.320 -0.005 0.000 0.275 26 K C -0.483 176.080 176.600 -0.061 0.000 1.024 26 K CA -0.499 55.762 56.287 -0.043 0.000 0.887 26 K CB 2.129 34.614 32.500 -0.026 0.000 1.084 26 K HN 0.494 nan 8.250 nan 0.000 0.463 27 V N -0.602 119.268 119.914 -0.074 0.000 3.046 27 V HA 0.679 4.796 4.120 -0.005 0.000 0.316 27 V C -0.459 175.608 176.094 -0.045 0.000 1.104 27 V CA -0.539 61.713 62.300 -0.080 0.000 1.006 27 V CB 2.073 33.812 31.823 -0.140 0.000 1.058 27 V HN 0.675 nan 8.190 nan 0.000 0.440 28 T N 3.495 118.035 114.554 -0.024 0.000 2.900 28 T HA 0.879 5.226 4.350 -0.005 0.000 0.295 28 T C -0.874 173.839 174.700 0.023 0.000 1.044 28 T CA -0.801 61.295 62.100 -0.007 0.000 0.995 28 T CB 1.681 70.544 68.868 -0.008 0.000 1.072 28 T HN 1.190 nan 8.240 nan 0.000 0.473 29 R N 0.456 120.961 120.500 0.010 0.000 2.692 29 R HA 0.423 4.759 4.340 -0.005 0.000 0.269 29 R C -1.753 174.523 176.300 -0.041 0.000 1.030 29 R CA -1.129 54.983 56.100 0.020 0.000 0.882 29 R CB 0.761 31.100 30.300 0.064 0.000 1.250 29 R HN 0.324 nan 8.270 nan 0.000 0.465 30 K N 2.234 122.583 120.400 -0.085 0.000 2.379 30 K HA 0.308 4.625 4.320 -0.005 0.000 0.284 30 K C -0.157 176.353 176.600 -0.150 0.000 1.044 30 K CA -0.285 55.911 56.287 -0.151 0.000 0.974 30 K CB 0.547 32.925 32.500 -0.203 0.000 0.962 30 K HN 0.419 nan 8.250 nan 0.000 0.474 31 R N 2.291 122.680 120.500 -0.185 0.000 2.651 31 R HA 0.346 4.683 4.340 -0.005 0.000 0.278 31 R C -0.714 175.469 176.300 -0.194 0.000 1.010 31 R CA -0.850 55.175 56.100 -0.125 0.000 0.896 31 R CB 1.065 31.341 30.300 -0.039 0.000 1.211 31 R HN 0.363 nan 8.270 nan 0.000 0.456 32 F N 3.211 123.150 119.950 -0.019 0.000 2.421 32 F HA 0.354 4.878 4.527 -0.005 0.000 0.358 32 F C 0.502 176.273 175.800 -0.049 0.000 1.115 32 F CA -0.128 57.856 58.000 -0.027 0.000 1.160 32 F CB 0.695 39.681 39.000 -0.023 0.000 1.123 32 F HN 0.099 nan 8.300 nan 0.000 0.508 33 I N 3.210 123.840 120.570 0.100 0.000 2.447 33 I HA 0.164 4.331 4.170 -0.005 0.000 0.287 33 I C 0.114 176.225 176.117 -0.009 0.000 1.023 33 I CA -1.149 60.164 61.300 0.022 0.000 1.083 33 I CB 1.377 39.378 38.000 0.002 0.000 1.245 33 I HN 0.644 nan 8.210 nan 0.000 0.434 34 E N 7.077 127.211 120.200 -0.110 0.000 2.228 34 E HA -0.256 4.091 4.350 -0.005 0.000 0.213 34 E C -0.081 176.450 176.600 -0.115 0.000 1.282 34 E CA 0.567 56.857 56.400 -0.182 0.000 0.707 34 E CB -1.130 28.555 29.700 -0.025 0.000 1.150 34 E HN 0.738 nan 8.360 nan 0.000 0.362 35 H N -3.450 115.681 119.070 0.103 0.000 3.395 35 H HA -0.159 4.394 4.556 -0.005 0.000 0.222 35 H C 0.107 175.558 175.328 0.205 0.000 1.099 35 H CA 1.904 58.023 56.048 0.118 0.000 1.182 35 H CB -1.152 28.642 29.762 0.054 0.000 1.188 35 H HN 0.387 nan 8.280 nan 0.000 0.317 36 K N 0.727 121.280 120.400 0.255 0.000 2.318 36 K HA 0.573 4.890 4.320 -0.005 0.000 0.249 36 K C 0.110 176.744 176.600 0.056 0.000 0.942 36 K CA -0.869 55.527 56.287 0.180 0.000 0.808 36 K CB 3.177 35.732 32.500 0.092 0.000 1.189 36 K HN -0.164 nan 8.250 nan 0.000 0.428 37 V N 3.768 123.616 119.914 -0.109 0.000 2.555 37 V HA 0.201 4.318 4.120 -0.005 0.000 0.286 37 V C 0.212 176.188 176.094 -0.196 0.000 1.044 37 V CA -0.043 62.024 62.300 -0.389 0.000 1.026 37 V CB 0.451 32.013 31.823 -0.436 0.000 0.981 37 V HN 0.616 nan 8.190 nan 0.000 0.480 38 R N 2.997 123.382 120.500 -0.192 0.000 2.837 38 R HA 0.441 4.778 4.340 -0.005 0.000 0.271 38 R C -0.869 175.366 176.300 -0.108 0.000 0.993 38 R CA -0.881 55.153 56.100 -0.109 0.000 0.931 38 R CB 1.406 31.665 30.300 -0.068 0.000 1.206 38 R HN 0.568 nan 8.270 nan 0.000 0.474 39 N N 1.902 120.557 118.700 -0.074 0.000 2.558 39 N HA 0.058 4.795 4.740 -0.005 0.000 0.233 39 N C -0.595 174.889 175.510 -0.043 0.000 1.038 39 N CA -0.039 52.975 53.050 -0.061 0.000 0.934 39 N CB 1.163 39.621 38.487 -0.048 0.000 1.175 39 N HN 0.434 nan 8.380 nan 0.000 0.512 40 E N 1.475 121.650 120.200 -0.042 0.000 2.229 40 E HA 0.050 4.397 4.350 -0.005 0.000 0.283 40 E C -0.511 176.076 176.600 -0.021 0.000 1.030 40 E CA -0.402 55.981 56.400 -0.028 0.000 0.836 40 E CB 1.079 30.765 29.700 -0.024 0.000 1.068 40 E HN 0.412 nan 8.360 nan 0.000 0.401 41 E N 3.898 124.087 120.200 -0.018 0.000 2.313 41 E HA 0.161 4.507 4.350 -0.005 0.000 0.272 41 E C -0.917 175.673 176.600 -0.017 0.000 1.038 41 E CA -0.494 55.895 56.400 -0.018 0.000 0.863 41 E CB 0.894 30.584 29.700 -0.017 0.000 1.060 41 E HN 0.412 nan 8.360 nan 0.000 0.402 42 N N 2.739 121.426 118.700 -0.023 0.000 2.494 42 N HA 0.371 5.108 4.740 -0.005 0.000 0.270 42 N C -1.806 173.686 175.510 -0.030 0.000 1.285 42 N CA -0.597 52.441 53.050 -0.020 0.000 0.812 42 N CB 1.356 39.834 38.487 -0.016 0.000 1.557 42 N HN 0.443 nan 8.380 nan 0.000 0.487 43 I N 1.793 122.351 120.570 -0.020 0.000 2.362 43 I HA 0.444 4.611 4.170 -0.005 0.000 0.289 43 I C -0.159 175.949 176.117 -0.016 0.000 0.994 43 I CA -1.032 60.255 61.300 -0.021 0.000 1.158 43 I CB 1.401 39.397 38.000 -0.007 0.000 1.315 43 I HN 0.362 nan 8.210 nan 0.000 0.451 44 V N 2.162 122.053 119.914 -0.039 0.000 3.046 44 V HA 0.615 4.732 4.120 -0.005 0.000 0.316 44 V C -0.576 175.541 176.094 0.038 0.000 1.104 44 V CA -0.739 61.558 62.300 -0.004 0.000 1.006 44 V CB 1.966 33.715 31.823 -0.123 0.000 1.058 44 V HN 0.815 nan 8.190 nan 0.000 0.440 45 E N 0.828 121.102 120.200 0.122 0.000 2.204 45 E HA 0.680 5.027 4.350 -0.005 0.000 0.276 45 E C -1.609 175.113 176.600 0.204 0.000 0.974 45 E CA -0.721 55.752 56.400 0.122 0.000 0.815 45 E CB 2.145 31.903 29.700 0.096 0.000 1.119 45 E HN 0.829 nan 8.360 nan 0.000 0.393 46 V N 3.459 123.471 119.914 0.163 0.000 2.789 46 V HA 0.384 4.501 4.120 -0.005 0.000 0.311 46 V C -1.397 174.776 176.094 0.133 0.000 1.073 46 V CA -0.540 61.889 62.300 0.215 0.000 0.921 46 V CB 1.956 33.916 31.823 0.228 0.000 1.009 46 V HN 0.852 nan 8.190 nan 0.000 0.426 47 E N 5.590 125.862 120.200 0.121 0.000 2.141 47 E HA 0.449 4.796 4.350 -0.005 0.000 0.259 47 E C -1.029 175.522 176.600 -0.081 0.000 0.883 47 E CA -0.563 55.841 56.400 0.007 0.000 0.744 47 E CB 1.253 30.931 29.700 -0.036 0.000 1.150 47 E HN 0.703 nan 8.360 nan 0.000 0.420 48 I N 4.938 125.459 120.570 -0.081 0.000 2.396 48 I HA 0.126 4.293 4.170 -0.005 0.000 0.289 48 I C 0.328 176.157 176.117 -0.479 0.000 1.056 48 I CA -0.359 60.839 61.300 -0.170 0.000 1.365 48 I CB 0.527 38.557 38.000 0.051 0.000 1.407 48 I HN 0.171 nan 8.210 nan 0.000 0.509 49 K N 7.377 127.118 120.400 -1.098 0.000 2.143 49 K HA 0.421 4.738 4.320 -0.005 0.000 0.272 49 K C -2.424 173.845 176.600 -0.552 0.000 1.001 49 K CA -2.114 53.623 56.287 -0.917 0.000 0.915 49 K CB 0.720 32.410 32.500 -1.350 0.000 1.047 49 K HN 0.153 nan 8.250 nan 0.000 0.458 50 P HA -0.014 nan 4.420 nan 0.000 0.264 50 P C 0.717 177.911 177.300 -0.177 0.000 1.193 50 P CA 0.904 63.869 63.100 -0.225 0.000 0.763 50 P CB 0.422 31.983 31.700 -0.230 0.000 0.810 51 G N 1.285 110.032 108.800 -0.088 0.000 2.199 51 G HA2 -0.222 3.734 3.960 -0.005 0.000 0.254 51 G HA3 -0.222 3.734 3.960 -0.005 0.000 0.254 51 G C -0.066 174.910 174.900 0.126 0.000 0.982 51 G CA -0.625 44.466 45.100 -0.016 0.000 0.632 51 G HN 0.353 nan 8.290 nan 0.000 0.529 52 W N 2.258 123.536 121.300 -0.036 0.000 2.293 52 W HA 0.458 5.115 4.660 -0.006 0.000 0.342 52 W C 1.054 177.561 176.519 -0.019 0.000 1.274 52 W CA 0.113 57.444 57.345 -0.024 0.000 1.290 52 W CB 0.359 29.812 29.460 -0.012 0.000 1.176 52 W HN 0.215 nan 8.180 nan 0.000 0.570 53 K N 1.876 122.364 120.400 0.148 0.000 2.139 53 K HA 0.192 4.509 4.320 -0.005 0.000 0.243 53 K C -0.602 175.997 176.600 -0.002 0.000 0.983 53 K CA -1.197 55.121 56.287 0.053 0.000 0.890 53 K CB 0.843 33.352 32.500 0.015 0.000 1.090 53 K HN 0.120 nan 8.250 nan 0.000 0.445 54 D N -0.080 120.322 120.400 0.003 0.000 2.455 54 D HA 0.180 4.817 4.640 -0.005 0.000 0.241 54 D C 1.069 177.339 176.300 -0.050 0.000 1.138 54 D CA 1.634 55.625 54.000 -0.015 0.000 0.877 54 D CB 0.853 41.654 40.800 0.003 0.000 1.187 54 D HN 0.751 nan 8.370 nan 0.000 0.451 55 G N 1.710 110.467 108.800 -0.072 0.000 2.232 55 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.226 55 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.226 55 G C 0.585 175.398 174.900 -0.144 0.000 0.996 55 G CA 0.116 45.164 45.100 -0.086 0.000 0.626 55 G HN 0.603 nan 8.290 nan 0.000 0.509 56 T N 2.808 117.228 114.554 -0.222 0.000 2.871 56 T HA 0.383 4.730 4.350 -0.005 0.000 0.296 56 T C 0.429 174.918 174.700 -0.351 0.000 0.998 56 T CA 0.645 62.514 62.100 -0.384 0.000 1.162 56 T CB 0.684 69.112 68.868 -0.733 0.000 0.947 56 T HN 0.412 nan 8.240 nan 0.000 0.536 57 K N 3.375 123.602 120.400 -0.287 0.000 2.159 57 K HA 0.524 4.840 4.320 -0.005 0.000 0.266 57 K C -0.587 175.892 176.600 -0.201 0.000 0.975 57 K CA -0.633 55.536 56.287 -0.197 0.000 0.865 57 K CB 1.365 33.790 32.500 -0.125 0.000 1.087 57 K HN 0.448 nan 8.250 nan 0.000 0.446 58 L N 2.507 123.661 121.223 -0.115 0.000 2.343 58 L HA 0.316 4.653 4.340 -0.005 0.000 0.278 58 L C -0.435 176.453 176.870 0.029 0.000 0.996 58 L CA -0.761 54.047 54.840 -0.054 0.000 0.831 58 L CB 1.816 43.913 42.059 0.063 0.000 1.232 58 L HN 0.566 nan 8.230 nan 0.000 0.413 59 T N 2.056 116.579 114.554 -0.051 0.000 2.733 59 T HA 0.372 4.719 4.350 -0.005 0.000 0.294 59 T C -0.573 174.090 174.700 -0.063 0.000 0.956 59 T CA -0.086 62.010 62.100 -0.006 0.000 0.987 59 T CB 0.062 68.912 68.868 -0.030 0.000 0.920 59 T HN 0.180 nan 8.240 nan 0.000 0.470 60 Y N 2.202 122.486 120.300 -0.027 0.000 2.594 60 Y HA 0.266 4.813 4.550 -0.005 0.000 0.342 60 Y C 1.124 177.020 175.900 -0.007 0.000 1.010 60 Y CA -0.772 57.321 58.100 -0.012 0.000 1.270 60 Y CB 0.518 38.970 38.460 -0.013 0.000 1.125 60 Y HN 0.542 nan 8.280 nan 0.000 0.513 61 S N 2.304 118.047 115.700 0.071 0.000 2.546 61 S HA 0.222 4.689 4.470 -0.005 0.000 0.290 61 S C 1.237 175.883 174.600 0.076 0.000 1.290 61 S CA 0.759 58.993 58.200 0.056 0.000 1.069 61 S CB 0.426 63.639 63.200 0.022 0.000 0.846 61 S HN 1.114 nan 8.310 nan 0.000 0.495 62 G N 2.693 111.534 108.800 0.069 0.000 2.184 62 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.264 62 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.264 62 G C 0.508 175.452 174.900 0.073 0.000 0.975 62 G CA 0.182 45.321 45.100 0.066 0.000 0.642 62 G HN 0.645 nan 8.290 nan 0.000 0.536 63 E N 0.708 120.962 120.200 0.091 0.000 2.479 63 E HA 0.251 4.598 4.350 -0.005 0.000 0.193 63 E C 1.696 178.337 176.600 0.067 0.000 1.049 63 E CA 0.672 57.114 56.400 0.071 0.000 0.870 63 E CB 0.206 29.947 29.700 0.068 0.000 0.944 63 E HN 0.619 nan 8.360 nan 0.000 0.492 64 G N 0.326 109.183 108.800 0.095 0.000 2.509 64 G HA2 0.133 4.090 3.960 -0.005 0.000 0.269 64 G HA3 0.133 4.090 3.960 -0.005 0.000 0.269 64 G C -0.128 174.851 174.900 0.132 0.000 1.416 64 G CA -0.549 44.652 45.100 0.168 0.000 1.052 64 G HN -0.079 nan 8.290 nan 0.000 0.542 65 D N -0.236 120.238 120.400 0.122 0.000 2.372 65 D HA 0.208 4.845 4.640 -0.005 0.000 0.243 65 D C 0.217 176.533 176.300 0.027 0.000 1.121 65 D CA 0.386 54.388 54.000 0.004 0.000 0.898 65 D CB 1.313 42.045 40.800 -0.113 0.000 1.202 65 D HN 0.332 nan 8.370 nan 0.000 0.428 66 Q N 1.117 120.928 119.800 0.018 0.000 2.314 66 Q HA 0.097 4.434 4.340 -0.005 0.000 0.259 66 Q C 0.321 176.413 176.000 0.152 0.000 0.951 66 Q CA -0.526 55.334 55.803 0.095 0.000 0.909 66 Q CB 1.250 30.071 28.738 0.137 0.000 1.236 66 Q HN 0.280 nan 8.270 nan 0.000 0.444 67 E N 2.277 122.580 120.200 0.172 0.000 2.076 67 E HA -0.005 4.342 4.350 -0.005 0.000 0.190 67 E C -0.253 176.567 176.600 0.366 0.000 0.979 67 E CA 0.756 57.279 56.400 0.204 0.000 0.807 67 E CB 0.433 30.198 29.700 0.108 0.000 0.761 67 E HN 0.431 nan 8.360 nan 0.000 0.454 68 S N -0.974 114.873 115.700 0.244 0.000 2.595 68 S HA 0.595 5.062 4.470 -0.005 0.000 0.281 68 S C -2.872 171.616 174.600 -0.186 0.000 1.117 68 S CA -1.981 56.178 58.200 -0.067 0.000 0.873 68 S CB 1.390 64.539 63.200 -0.085 0.000 1.108 68 S HN -0.186 nan 8.310 nan 0.000 0.477 69 P HA 0.279 nan 4.420 nan 0.000 0.265 69 P C 0.976 178.211 177.300 -0.108 0.000 1.193 69 P CA 1.462 64.366 63.100 -0.327 0.000 0.765 69 P CB 0.388 31.838 31.700 -0.416 0.000 0.823 70 G N 1.884 110.672 108.800 -0.021 0.000 2.435 70 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.245 70 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.245 70 G C 0.515 175.421 174.900 0.011 0.000 1.073 70 G CA 0.631 45.727 45.100 -0.006 0.000 0.638 70 G HN 0.822 nan 8.290 nan 0.000 0.521 71 T N 0.073 114.636 114.554 0.014 0.000 2.903 71 T HA 0.514 4.861 4.350 -0.005 0.000 0.314 71 T C 0.605 175.333 174.700 0.046 0.000 1.078 71 T CA 0.642 62.758 62.100 0.027 0.000 1.114 71 T CB 1.338 70.224 68.868 0.030 0.000 0.987 71 T HN 0.727 nan 8.240 nan 0.000 0.548 72 S N 4.321 120.044 115.700 0.039 0.000 2.531 72 S HA 0.290 4.756 4.470 -0.005 0.000 0.279 72 S C -1.968 172.663 174.600 0.053 0.000 1.305 72 S CA -0.788 57.437 58.200 0.042 0.000 1.058 72 S CB -0.045 63.175 63.200 0.033 0.000 0.899 72 S HN 0.666 nan 8.310 nan 0.000 0.493 73 P HA 0.163 nan 4.420 nan 0.000 0.267 73 P C 0.649 177.986 177.300 0.062 0.000 1.200 73 P CA -0.052 63.086 63.100 0.063 0.000 0.772 73 P CB 0.307 32.043 31.700 0.059 0.000 0.855 74 G N 1.213 110.055 108.800 0.070 0.000 2.489 74 G HA2 0.182 4.138 3.960 -0.005 0.000 0.271 74 G HA3 0.182 4.138 3.960 -0.005 0.000 0.271 74 G C -0.611 174.338 174.900 0.082 0.000 1.427 74 G CA -0.379 44.765 45.100 0.074 0.000 1.057 74 G HN 0.399 nan 8.290 nan 0.000 0.532 75 D N -0.954 119.496 120.400 0.083 0.000 2.272 75 D HA 0.454 5.091 4.640 -0.005 0.000 0.247 75 D C -0.682 175.652 176.300 0.057 0.000 0.990 75 D CA -0.330 53.713 54.000 0.073 0.000 0.931 75 D CB 2.335 43.166 40.800 0.052 0.000 1.195 75 D HN 0.154 nan 8.370 nan 0.000 0.477 76 L N 1.251 122.494 121.223 0.033 0.000 2.313 76 L HA 0.408 4.745 4.340 -0.005 0.000 0.283 76 L C -1.259 175.584 176.870 -0.046 0.000 1.013 76 L CA -0.620 54.161 54.840 -0.098 0.000 0.816 76 L CB 1.642 43.646 42.059 -0.091 0.000 1.236 76 L HN 0.099 nan 8.230 nan 0.000 0.419 77 V N 6.583 126.410 119.914 -0.146 0.000 2.384 77 V HA 0.437 4.554 4.120 -0.005 0.000 0.287 77 V C 0.016 176.061 176.094 -0.080 0.000 1.020 77 V CA -0.569 61.695 62.300 -0.060 0.000 0.850 77 V CB 1.406 33.190 31.823 -0.065 0.000 0.987 77 V HN 0.606 nan 8.190 nan 0.000 0.436 78 L N 5.713 126.931 121.223 -0.009 0.000 2.309 78 L HA 0.601 4.938 4.340 -0.005 0.000 0.282 78 L C -0.732 176.111 176.870 -0.044 0.000 1.036 78 L CA -0.594 54.229 54.840 -0.029 0.000 0.806 78 L CB 1.653 43.723 42.059 0.017 0.000 1.220 78 L HN 0.388 nan 8.230 nan 0.000 0.429 79 I N 4.239 124.777 120.570 -0.055 0.000 2.418 79 I HA 0.285 4.452 4.170 -0.005 0.000 0.287 79 I C 0.214 176.297 176.117 -0.056 0.000 1.008 79 I CA -0.709 60.548 61.300 -0.072 0.000 1.104 79 I CB 1.851 39.815 38.000 -0.059 0.000 1.264 79 I HN 0.354 nan 8.210 nan 0.000 0.438 80 I N 5.383 125.904 120.570 -0.083 0.000 2.683 80 I HA 0.021 4.188 4.170 -0.005 0.000 0.286 80 I C 0.457 176.567 176.117 -0.012 0.000 1.175 80 I CA 0.568 61.848 61.300 -0.033 0.000 1.429 80 I CB 0.029 38.003 38.000 -0.044 0.000 1.371 80 I HN 0.673 nan 8.210 nan 0.000 0.569 81 Q N 4.648 124.457 119.800 0.016 0.000 2.285 81 Q HA 0.368 4.705 4.340 -0.005 0.000 0.269 81 Q C -1.238 174.786 176.000 0.041 0.000 1.030 81 Q CA -0.570 55.245 55.803 0.020 0.000 0.788 81 Q CB 1.807 30.552 28.738 0.012 0.000 1.266 81 Q HN 0.670 nan 8.270 nan 0.000 0.438 82 T N 3.917 118.499 114.554 0.047 0.000 2.771 82 T HA 0.312 4.659 4.350 -0.005 0.000 0.291 82 T C -0.318 174.421 174.700 0.065 0.000 0.954 82 T CA -0.493 61.646 62.100 0.065 0.000 1.045 82 T CB 0.757 69.668 68.868 0.071 0.000 0.917 82 T HN 0.385 nan 8.240 nan 0.000 0.484 83 K N 2.189 122.633 120.400 0.073 0.000 2.258 83 K HA 0.218 4.535 4.320 -0.005 0.000 0.264 83 K C 0.511 177.163 176.600 0.087 0.000 1.007 83 K CA -0.378 55.949 56.287 0.067 0.000 0.941 83 K CB 0.421 32.956 32.500 0.059 0.000 0.966 83 K HN 0.487 nan 8.250 nan 0.000 0.480 84 T N 2.273 116.867 114.554 0.066 0.000 2.928 84 T HA -0.058 4.289 4.350 -0.005 0.000 0.305 84 T C 0.028 174.786 174.700 0.097 0.000 1.035 84 T CA 0.173 62.319 62.100 0.077 0.000 1.145 84 T CB -0.005 68.888 68.868 0.041 0.000 0.963 84 T HN 0.367 nan 8.240 nan 0.000 0.545 85 H N 4.531 123.626 119.070 0.042 0.000 2.463 85 H HA 0.252 4.805 4.556 -0.005 0.000 0.332 85 H C -1.522 173.809 175.328 0.005 0.000 1.127 85 H CA -2.294 53.780 56.048 0.044 0.000 1.238 85 H CB 2.042 31.864 29.762 0.099 0.000 1.478 85 H HN 0.406 nan 8.280 nan 0.000 0.499 86 P HA 0.053 nan 4.420 nan 0.000 0.241 86 P C 1.037 178.271 177.300 -0.109 0.000 1.191 86 P CA 0.573 63.561 63.100 -0.186 0.000 0.771 86 P CB 0.898 32.455 31.700 -0.237 0.000 0.929 87 R N -2.040 118.475 120.500 0.024 0.000 2.350 87 R HA 0.262 4.599 4.340 -0.005 0.000 0.199 87 R C 0.065 176.131 176.300 -0.390 0.000 0.876 87 R CA 0.173 56.131 56.100 -0.237 0.000 1.062 87 R CB 0.459 30.486 30.300 -0.454 0.000 1.263 87 R HN -0.032 nan 8.270 nan 0.000 0.641 88 F N -0.241 119.843 119.950 0.223 0.000 2.556 88 F HA 0.467 4.992 4.527 -0.004 0.000 0.327 88 F C -0.194 175.622 175.800 0.027 0.000 1.059 88 F CA -0.717 57.290 58.000 0.012 0.000 0.953 88 F CB 2.233 41.136 39.000 -0.162 0.000 1.227 88 F HN -0.309 nan 8.300 nan 0.000 0.478 89 T N 1.800 116.493 114.554 0.231 0.000 2.812 89 T HA 0.374 4.721 4.350 -0.005 0.000 0.282 89 T C -0.477 174.290 174.700 0.111 0.000 0.990 89 T CA -0.715 61.467 62.100 0.137 0.000 0.960 89 T CB 1.239 70.164 68.868 0.095 0.000 0.948 89 T HN 0.502 nan 8.240 nan 0.000 0.438 90 R N 2.392 122.940 120.500 0.080 0.000 2.357 90 R HA 0.327 4.664 4.340 -0.005 0.000 0.296 90 R C -1.050 175.283 176.300 0.056 0.000 1.052 90 R CA -0.349 55.782 56.100 0.052 0.000 0.988 90 R CB 0.525 30.846 30.300 0.035 0.000 1.025 90 R HN 0.472 nan 8.270 nan 0.000 0.469 91 D N 3.790 124.228 120.400 0.063 0.000 2.389 91 D HA 0.150 4.786 4.640 -0.005 0.000 0.256 91 D C -0.244 176.082 176.300 0.042 0.000 1.239 91 D CA -0.155 53.889 54.000 0.074 0.000 0.925 91 D CB 0.566 41.435 40.800 0.115 0.000 1.145 91 D HN 0.753 nan 8.370 nan 0.000 0.542 92 D N 1.541 121.940 120.400 -0.002 0.000 4.230 92 D HA -0.326 4.311 4.640 -0.005 0.000 0.138 92 D C 1.076 177.298 176.300 -0.130 0.000 0.772 92 D CA 2.870 56.833 54.000 -0.061 0.000 1.136 92 D CB -0.989 39.766 40.800 -0.075 0.000 0.547 92 D HN 0.449 nan 8.370 nan 0.000 0.537 93 C N 0.605 119.718 119.300 -0.310 0.000 2.855 93 C HA 0.526 4.982 4.460 -0.005 0.000 0.279 93 C C 0.845 175.635 174.990 -0.334 0.000 1.270 93 C CA -0.521 58.309 59.018 -0.313 0.000 1.702 93 C CB -1.413 26.133 27.740 -0.323 0.000 1.949 93 C HN 0.365 nan 8.230 nan 0.000 0.618 94 H N 0.471 119.534 119.070 -0.011 0.000 2.559 94 H HA 0.707 5.260 4.556 -0.005 0.000 0.343 94 H C -0.609 174.700 175.328 -0.032 0.000 1.209 94 H CA -0.651 55.386 56.048 -0.019 0.000 1.287 94 H CB 1.196 30.953 29.762 -0.007 0.000 1.650 94 H HN 0.254 nan 8.280 nan 0.000 0.567 95 L N 2.047 123.322 121.223 0.087 0.000 2.385 95 L HA 0.437 4.774 4.340 -0.005 0.000 0.273 95 L C -0.062 176.855 176.870 0.080 0.000 0.990 95 L CA -0.347 54.492 54.840 -0.002 0.000 0.821 95 L CB 1.690 43.586 42.059 -0.271 0.000 1.279 95 L HN 0.307 nan 8.230 nan 0.000 0.412 99 V N 3.364 123.197 119.914 -0.135 0.000 2.394 99 V HA 0.500 4.617 4.120 -0.005 0.000 0.282 99 V C -0.082 176.064 176.094 0.087 0.000 1.031 99 V CA -0.655 61.646 62.300 0.002 0.000 0.881 99 V CB 1.673 33.564 31.823 0.113 0.000 0.982 99 V HN 0.807 nan 8.190 nan 0.000 0.451 100 T N 7.259 121.843 114.554 0.051 0.000 2.743 100 T HA 0.671 5.017 4.350 -0.005 0.000 0.293 100 T C -0.140 174.562 174.700 0.003 0.000 0.945 100 T CA 0.070 62.194 62.100 0.040 0.000 1.030 100 T CB 0.133 69.008 68.868 0.011 0.000 0.912 100 T HN 0.681 nan 8.240 nan 0.000 0.483 101 I N 1.494 122.053 120.570 -0.019 0.000 2.994 101 I HA 0.736 4.903 4.170 -0.005 0.000 0.306 101 I C -2.969 173.071 176.117 -0.129 0.000 1.195 101 I CA -3.290 57.913 61.300 -0.161 0.000 1.001 101 I CB 2.757 40.515 38.000 -0.404 0.000 1.244 101 I HN 0.273 nan 8.210 nan 0.000 0.437 102 P HA 0.112 nan 4.420 nan 0.000 0.277 102 P C 0.522 177.731 177.300 -0.152 0.000 1.240 102 P CA -0.456 62.574 63.100 -0.117 0.000 0.798 102 P CB 1.813 33.447 31.700 -0.109 0.000 0.979 103 L N 4.077 125.210 121.223 -0.150 0.000 2.043 103 L HA -0.177 4.160 4.340 -0.005 0.000 0.212 103 L C 2.416 179.173 176.870 -0.189 0.000 1.075 103 L CA 1.796 56.497 54.840 -0.231 0.000 0.752 103 L CB -1.261 40.546 42.059 -0.420 0.000 0.891 103 L HN 0.224 nan 8.230 nan 0.000 0.432 104 V N -0.099 119.724 119.914 -0.151 0.000 2.332 104 V HA -0.346 3.771 4.120 -0.005 0.000 0.248 104 V C 2.774 178.816 176.094 -0.087 0.000 1.055 104 V CA 2.291 64.526 62.300 -0.109 0.000 1.038 104 V CB -0.368 31.405 31.823 -0.082 0.000 0.651 104 V HN 0.595 nan 8.190 nan 0.000 0.450 105 R N -0.290 120.135 120.500 -0.124 0.000 2.092 105 R HA -0.039 4.298 4.340 -0.005 0.000 0.231 105 R C 2.408 178.707 176.300 -0.003 0.000 1.119 105 R CA 1.304 57.345 56.100 -0.099 0.000 0.970 105 R CB -0.608 29.452 30.300 -0.399 0.000 0.864 105 R HN 0.623 nan 8.270 nan 0.000 0.440 106 A N 1.129 123.881 122.820 -0.114 0.000 1.933 106 A HA -0.126 4.191 4.320 -0.005 0.000 0.218 106 A C 2.095 179.662 177.584 -0.029 0.000 1.175 106 A CA 1.215 53.217 52.037 -0.058 0.000 0.628 106 A CB -0.374 18.564 19.000 -0.104 0.000 0.814 106 A HN 0.183 nan 8.150 nan 0.000 0.444 107 L N -0.884 120.308 121.223 -0.052 0.000 2.209 107 L HA -0.031 4.306 4.340 -0.005 0.000 0.207 107 L C 2.487 179.344 176.870 -0.021 0.000 1.094 107 L CA 1.569 56.382 54.840 -0.047 0.000 0.790 107 L CB -0.214 41.801 42.059 -0.074 0.000 0.932 107 L HN 0.616 nan 8.230 nan 0.000 0.447 108 T N -3.667 110.887 114.554 -0.000 0.000 3.044 108 T HA 0.469 4.816 4.350 -0.005 0.000 0.260 108 T C 0.775 175.498 174.700 0.038 0.000 1.019 108 T CA 0.197 62.303 62.100 0.010 0.000 0.921 108 T CB 0.708 69.577 68.868 0.001 0.000 1.053 108 T HN 0.366 nan 8.240 nan 0.000 0.533 109 G N 1.363 110.223 108.800 0.101 0.000 2.629 109 G HA2 0.348 4.305 3.960 -0.005 0.000 0.686 109 G HA3 0.348 4.305 3.960 -0.005 0.000 0.686 109 G C -0.807 174.252 174.900 0.266 0.000 1.232 109 G CA -0.596 44.561 45.100 0.095 0.000 0.803 109 G HN 1.285 nan 8.290 nan 0.000 0.638 110 F N -2.934 116.986 119.950 -0.049 0.000 2.978 110 F HA 0.811 5.336 4.527 -0.003 0.000 0.324 110 F C -0.457 175.339 175.800 -0.007 0.000 1.157 110 F CA -0.766 57.218 58.000 -0.026 0.000 0.879 110 F CB 0.810 39.794 39.000 -0.026 0.000 1.364 110 F HN 0.683 nan 8.300 nan 0.000 0.465 111 T N 1.296 115.915 114.554 0.108 0.000 2.792 111 T HA 0.424 4.771 4.350 -0.005 0.000 0.280 111 T C -1.406 173.396 174.700 0.169 0.000 0.990 111 T CA -0.449 61.657 62.100 0.010 0.000 0.960 111 T CB 1.141 70.032 68.868 0.038 0.000 0.939 111 T HN 0.869 nan 8.240 nan 0.000 0.439 112 C N 7.923 127.280 119.300 0.095 0.000 2.255 112 C HA 0.618 5.075 4.460 -0.005 0.000 0.326 112 C C -2.289 172.784 174.990 0.138 0.000 1.258 112 C CA -2.142 57.009 59.018 0.221 0.000 1.676 112 C CB -0.066 27.842 27.740 0.280 0.000 2.314 112 C HN 0.597 nan 8.230 nan 0.000 0.509 113 P HA 0.404 nan 4.420 nan 0.000 0.282 113 P C -1.234 176.117 177.300 0.085 0.000 1.249 113 P CA 0.021 63.174 63.100 0.088 0.000 0.806 113 P CB 1.380 33.124 31.700 0.073 0.000 0.984 114 V N 2.479 122.442 119.914 0.081 0.000 2.711 114 V HA 0.276 4.393 4.120 -0.005 0.000 0.304 114 V C -0.078 176.078 176.094 0.102 0.000 1.097 114 V CA -0.394 61.967 62.300 0.101 0.000 0.906 114 V CB 2.262 34.169 31.823 0.140 0.000 1.015 114 V HN 0.490 nan 8.190 nan 0.000 0.427 115 T N 3.274 117.894 114.554 0.110 0.000 2.743 115 T HA 0.445 4.792 4.350 -0.005 0.000 0.292 115 T C 0.448 175.266 174.700 0.196 0.000 0.972 115 T CA -0.288 61.874 62.100 0.105 0.000 0.967 115 T CB 1.044 69.952 68.868 0.067 0.000 0.926 115 T HN 0.958 nan 8.240 nan 0.000 0.459 116 T N 1.362 115.982 114.554 0.109 0.000 2.726 116 T HA 0.317 4.664 4.350 -0.005 0.000 0.294 116 T C 1.658 176.321 174.700 -0.061 0.000 1.013 116 T CA -0.799 61.307 62.100 0.009 0.000 0.996 116 T CB 0.409 69.208 68.868 -0.115 0.000 1.016 116 T HN 0.410 nan 8.240 nan 0.000 0.529 117 L N 0.556 121.573 121.223 -0.343 0.000 2.191 117 L HA 0.004 4.341 4.340 -0.005 0.000 0.212 117 L C 1.708 178.399 176.870 -0.298 0.000 1.103 117 L CA 1.222 55.853 54.840 -0.349 0.000 0.769 117 L CB -0.498 41.165 42.059 -0.659 0.000 0.908 117 L HN 0.794 nan 8.230 nan 0.000 0.438 118 D N -1.763 118.423 120.400 -0.357 0.000 2.561 118 D HA -0.043 4.593 4.640 -0.005 0.000 0.232 118 D C 0.083 176.358 176.300 -0.042 0.000 1.198 118 D CA -0.270 53.657 54.000 -0.122 0.000 0.826 118 D CB -0.405 40.393 40.800 -0.005 0.000 0.992 118 D HN 0.103 nan 8.370 nan 0.000 0.490 119 N N 0.714 119.394 118.700 -0.034 0.000 2.714 119 N HA -0.194 4.543 4.740 -0.005 0.000 0.250 119 N C -0.425 175.091 175.510 0.010 0.000 1.117 119 N CA 0.542 53.594 53.050 0.004 0.000 0.719 119 N CB -0.898 37.597 38.487 0.013 0.000 1.081 119 N HN 0.532 nan 8.380 nan 0.000 0.557 120 R N 0.638 121.140 120.500 0.003 0.000 2.531 120 R HA 0.287 4.623 4.340 -0.005 0.000 0.273 120 R C 0.256 176.571 176.300 0.026 0.000 1.070 120 R CA -0.352 55.757 56.100 0.015 0.000 1.112 120 R CB 0.595 30.903 30.300 0.014 0.000 1.049 120 R HN 0.082 nan 8.270 nan 0.000 0.508 121 N N 3.160 121.877 118.700 0.028 0.000 2.511 121 N HA 0.251 4.988 4.740 -0.005 0.000 0.249 121 N C -0.819 174.711 175.510 0.035 0.000 0.971 121 N CA -0.284 52.786 53.050 0.033 0.000 0.938 121 N CB 1.457 39.961 38.487 0.028 0.000 1.131 121 N HN 0.262 nan 8.380 nan 0.000 0.505 122 L N 1.355 122.604 121.223 0.044 0.000 2.331 122 L HA 0.452 4.789 4.340 -0.005 0.000 0.275 122 L C 0.191 177.089 176.870 0.046 0.000 1.022 122 L CA -0.780 54.085 54.840 0.042 0.000 0.812 122 L CB 1.388 43.476 42.059 0.048 0.000 1.257 122 L HN 0.158 nan 8.230 nan 0.000 0.435 123 Q N 3.881 123.703 119.800 0.036 0.000 2.397 123 Q HA 0.502 4.838 4.340 -0.005 0.000 0.260 123 Q C -0.986 175.028 176.000 0.022 0.000 1.002 123 Q CA -0.146 55.678 55.803 0.036 0.000 0.716 123 Q CB 2.501 31.257 28.738 0.029 0.000 1.258 123 Q HN 0.548 nan 8.270 nan 0.000 0.477 124 I N 4.988 125.572 120.570 0.023 0.000 2.312 124 I HA 0.288 4.455 4.170 -0.005 0.000 0.290 124 I C -2.001 174.079 176.117 -0.061 0.000 1.008 124 I CA -1.969 59.329 61.300 -0.003 0.000 1.226 124 I CB 1.545 39.559 38.000 0.022 0.000 1.371 124 I HN 0.136 nan 8.210 nan 0.000 0.468 125 P HA 0.201 nan 4.420 nan 0.000 0.276 125 P C -0.848 176.322 177.300 -0.216 0.000 1.230 125 P CA -0.131 62.884 63.100 -0.142 0.000 0.776 125 P CB 1.344 32.991 31.700 -0.088 0.000 0.888 126 I N 4.336 124.664 120.570 -0.403 0.000 2.359 126 I HA 0.257 4.424 4.170 -0.005 0.000 0.284 126 I C 1.273 177.191 176.117 -0.330 0.000 1.018 126 I CA -0.400 60.613 61.300 -0.478 0.000 1.173 126 I CB 1.083 38.437 38.000 -1.078 0.000 1.326 126 I HN 0.367 nan 8.210 nan 0.000 0.462 127 K N 2.579 122.866 120.400 -0.187 0.000 2.313 127 K HA 0.142 4.458 4.320 -0.005 0.000 0.197 127 K C 0.431 176.977 176.600 -0.090 0.000 1.061 127 K CA 0.190 56.406 56.287 -0.118 0.000 0.980 127 K CB 0.654 33.106 32.500 -0.080 0.000 0.888 127 K HN 0.456 nan 8.250 nan 0.000 0.502 128 E N 1.067 121.213 120.200 -0.090 0.000 2.318 128 E HA 0.181 4.528 4.350 -0.005 0.000 0.265 128 E C 0.084 176.640 176.600 -0.074 0.000 1.069 128 E CA -0.375 55.987 56.400 -0.063 0.000 0.893 128 E CB 1.110 30.784 29.700 -0.044 0.000 1.076 128 E HN 0.095 nan 8.360 nan 0.000 0.414 129 I N 1.596 122.137 120.570 -0.049 0.000 2.710 129 I HA -0.046 4.120 4.170 -0.005 0.000 0.286 129 I C 0.555 176.638 176.117 -0.058 0.000 1.181 129 I CA -0.081 61.191 61.300 -0.047 0.000 1.430 129 I CB 0.228 38.210 38.000 -0.029 0.000 1.367 129 I HN 0.146 nan 8.210 nan 0.000 0.577 130 V N 3.033 122.894 119.914 -0.089 0.000 2.715 130 V HA 0.710 4.827 4.120 -0.005 0.000 0.310 130 V C -0.646 175.434 176.094 -0.022 0.000 1.054 130 V CA -0.703 61.536 62.300 -0.101 0.000 0.928 130 V CB 1.801 33.390 31.823 -0.389 0.000 1.007 130 V HN 0.931 nan 8.190 nan 0.000 0.437 131 N N 1.745 120.481 118.700 0.059 0.000 2.629 131 N HA 0.682 5.419 4.740 -0.005 0.000 0.279 131 N C -2.554 173.050 175.510 0.157 0.000 1.344 131 N CA -2.038 51.070 53.050 0.097 0.000 0.789 131 N CB 1.167 39.702 38.487 0.080 0.000 1.508 131 N HN 0.266 nan 8.380 nan 0.000 0.516 132 P HA -0.154 nan 4.420 nan 0.000 0.219 132 P C 0.069 177.444 177.300 0.126 0.000 1.144 132 P CA 1.638 64.826 63.100 0.146 0.000 0.806 132 P CB 0.137 31.905 31.700 0.113 0.000 0.771 133 K N -2.239 118.228 120.400 0.112 0.000 2.358 133 K HA 0.131 4.448 4.320 -0.005 0.000 0.197 133 K C 0.336 176.999 176.600 0.105 0.000 1.025 133 K CA 0.073 56.414 56.287 0.090 0.000 1.104 133 K CB 0.031 32.570 32.500 0.065 0.000 0.855 133 K HN 0.050 nan 8.250 nan 0.000 0.531 134 T N 2.264 116.911 114.554 0.155 0.000 2.934 134 T HA 0.063 4.410 4.350 -0.005 0.000 0.306 134 T C 0.147 174.952 174.700 0.176 0.000 1.042 134 T CA 0.404 62.614 62.100 0.183 0.000 1.145 134 T CB 0.406 69.433 68.868 0.265 0.000 0.982 134 T HN 0.131 nan 8.240 nan 0.000 0.544 135 R N 2.448 123.020 120.500 0.120 0.000 2.415 135 R HA 0.221 4.558 4.340 -0.005 0.000 0.292 135 R C -0.233 176.111 176.300 0.073 0.000 1.295 135 R CA -0.590 55.549 56.100 0.066 0.000 1.137 135 R CB 1.136 31.450 30.300 0.023 0.000 1.135 135 R HN 0.450 nan 8.270 nan 0.000 0.560 136 K N 4.409 124.882 120.400 0.122 0.000 2.316 136 K HA 0.227 4.544 4.320 -0.005 0.000 0.289 136 K C -0.341 176.286 176.600 0.044 0.000 1.070 136 K CA -0.147 56.209 56.287 0.115 0.000 0.928 136 K CB 0.550 33.182 32.500 0.221 0.000 1.039 136 K HN 0.487 nan 8.250 nan 0.000 0.480 137 I N 5.021 125.601 120.570 0.016 0.000 2.325 137 I HA 0.099 4.266 4.170 -0.005 0.000 0.291 137 I C -0.305 175.812 176.117 -0.000 0.000 1.019 137 I CA -0.888 60.403 61.300 -0.016 0.000 1.302 137 I CB 1.540 39.514 38.000 -0.044 0.000 1.401 137 I HN 0.205 nan 8.210 nan 0.000 0.485 138 V N 8.893 128.809 119.914 0.004 0.000 2.311 138 V HA 0.246 4.363 4.120 -0.005 0.000 0.275 138 V C -2.136 173.966 176.094 0.013 0.000 1.022 138 V CA -1.899 60.410 62.300 0.014 0.000 0.830 138 V CB 0.913 32.752 31.823 0.027 0.000 1.012 138 V HN 0.580 nan 8.190 nan 0.000 0.452 139 P HA 0.044 nan 4.420 nan 0.000 0.263 139 P C 0.553 177.868 177.300 0.025 0.000 1.175 139 P CA 0.502 63.613 63.100 0.018 0.000 0.761 139 P CB 0.163 31.871 31.700 0.014 0.000 0.794 140 N N 0.588 119.309 118.700 0.035 0.000 2.713 140 N HA -0.195 4.542 4.740 -0.005 0.000 0.251 140 N C -0.006 175.525 175.510 0.037 0.000 1.117 140 N CA 0.890 53.959 53.050 0.033 0.000 0.770 140 N CB -0.989 37.510 38.487 0.021 0.000 1.137 140 N HN 0.600 nan 8.380 nan 0.000 0.566 141 E N 0.104 120.324 120.200 0.034 0.000 2.496 141 E HA 0.261 4.608 4.350 -0.005 0.000 0.202 141 E C 1.199 177.794 176.600 -0.007 0.000 1.021 141 E CA 0.038 56.450 56.400 0.019 0.000 1.015 141 E CB 0.198 29.903 29.700 0.007 0.000 1.102 141 E HN 0.440 nan 8.360 nan 0.000 0.452 145 I N 2.202 122.703 120.570 -0.115 0.000 2.312 145 I HA 0.159 4.326 4.170 -0.005 0.000 0.290 145 I C 1.704 177.781 176.117 -0.066 0.000 1.008 145 I CA -0.646 60.606 61.300 -0.081 0.000 1.226 145 I CB 1.921 39.879 38.000 -0.071 0.000 1.371 145 I HN 0.506 nan 8.210 nan 0.000 0.468 146 K N 5.780 126.157 120.400 -0.038 0.000 2.044 146 K HA -0.211 4.106 4.320 -0.005 0.000 0.210 146 K C 1.485 178.074 176.600 -0.018 0.000 1.049 146 K CA 1.950 58.226 56.287 -0.019 0.000 0.927 146 K CB -0.032 32.505 32.500 0.062 0.000 0.713 146 K HN 0.570 nan 8.250 nan 0.000 0.443 147 N N 0.496 119.190 118.700 -0.010 0.000 2.000 147 N HA -0.153 4.584 4.740 -0.005 0.000 0.198 147 N C 0.037 175.533 175.510 -0.024 0.000 1.057 147 N CA 1.336 54.379 53.050 -0.011 0.000 0.858 147 N CB -0.414 38.067 38.487 -0.010 0.000 1.057 147 N HN 0.327 nan 8.380 nan 0.000 0.423 148 Q N 1.899 121.680 119.800 -0.031 0.000 2.390 148 Q HA 0.334 4.671 4.340 -0.005 0.000 0.249 148 Q C -2.269 173.702 176.000 -0.048 0.000 0.996 148 Q CA -1.637 54.146 55.803 -0.035 0.000 0.899 148 Q CB 1.456 30.176 28.738 -0.029 0.000 1.216 148 Q HN 0.301 nan 8.270 nan 0.000 0.465 149 P HA -0.019 nan 4.420 nan 0.000 0.268 149 P C 0.609 177.871 177.300 -0.063 0.000 1.208 149 P CA 0.736 63.795 63.100 -0.067 0.000 0.777 149 P CB 1.048 32.710 31.700 -0.063 0.000 0.875 150 G N 0.427 109.180 108.800 -0.078 0.000 2.267 150 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.257 150 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.257 150 G C 0.265 175.126 174.900 -0.064 0.000 0.998 150 G CA -0.094 44.965 45.100 -0.068 0.000 0.620 150 G HN 0.619 nan 8.290 nan 0.000 0.529 151 Q N 0.547 120.308 119.800 -0.064 0.000 2.260 151 Q HA 0.701 5.038 4.340 -0.005 0.000 0.242 151 Q C 0.191 176.148 176.000 -0.072 0.000 0.932 151 Q CA 0.212 55.983 55.803 -0.054 0.000 0.891 151 Q CB 1.419 30.131 28.738 -0.043 0.000 1.222 151 Q HN 0.564 nan 8.270 nan 0.000 0.453 152 K N -0.448 119.922 120.400 -0.050 0.000 2.512 152 K HA 0.585 4.902 4.320 -0.005 0.000 0.263 152 K C -0.107 176.483 176.600 -0.017 0.000 0.966 152 K CA -0.683 55.573 56.287 -0.052 0.000 0.851 152 K CB 1.902 34.377 32.500 -0.040 0.000 1.395 152 K HN 0.720 nan 8.250 nan 0.000 0.440 153 G N 0.264 109.050 108.800 -0.023 0.000 2.494 153 G HA2 0.192 4.149 3.960 -0.005 0.000 0.270 153 G HA3 0.192 4.149 3.960 -0.005 0.000 0.270 153 G C -0.656 174.350 174.900 0.177 0.000 1.423 153 G CA -0.188 44.936 45.100 0.040 0.000 1.055 153 G HN 0.521 nan 8.290 nan 0.000 0.536 154 D N -1.118 119.534 120.400 0.419 0.000 2.340 154 D HA 0.421 5.058 4.640 -0.005 0.000 0.243 154 D C -0.670 175.689 176.300 0.098 0.000 0.988 154 D CA -0.424 53.674 54.000 0.165 0.000 0.959 154 D CB 2.360 43.173 40.800 0.021 0.000 1.226 154 D HN 0.195 nan 8.370 nan 0.000 0.509 155 L N 0.878 122.118 121.223 0.028 0.000 2.289 155 L HA 0.456 4.793 4.340 -0.005 0.000 0.285 155 L C -0.962 175.910 176.870 0.004 0.000 1.049 155 L CA -0.181 54.666 54.840 0.012 0.000 0.804 155 L CB 0.572 42.640 42.059 0.015 0.000 1.195 155 L HN 0.272 nan 8.230 nan 0.000 0.428 156 I N 6.494 127.067 120.570 0.005 0.000 2.355 156 I HA 0.312 4.479 4.170 -0.005 0.000 0.288 156 I C -0.788 175.310 176.117 -0.033 0.000 0.999 156 I CA -0.518 60.768 61.300 -0.023 0.000 1.163 156 I CB 1.376 39.350 38.000 -0.043 0.000 1.316 156 I HN 0.478 nan 8.210 nan 0.000 0.454 157 L N 7.047 128.227 121.223 -0.071 0.000 2.264 157 L HA 0.472 4.809 4.340 -0.005 0.000 0.289 157 L C -0.045 176.544 176.870 -0.468 0.000 1.044 157 L CA -0.391 54.306 54.840 -0.238 0.000 0.807 157 L CB 0.818 42.773 42.059 -0.175 0.000 1.192 157 L HN 0.578 nan 8.230 nan 0.000 0.425 158 E N 2.851 122.717 120.200 -0.557 0.000 2.244 158 E HA 0.597 4.944 4.350 -0.005 0.000 0.266 158 E C -1.456 174.685 176.600 -0.765 0.000 0.914 158 E CA -0.733 55.382 56.400 -0.475 0.000 0.794 158 E CB 2.437 32.040 29.700 -0.162 0.000 1.210 158 E HN 0.220 nan 8.360 nan 0.000 0.414 159 F N 0.616 120.611 119.950 0.075 0.000 2.508 159 F HA 0.233 4.756 4.527 -0.007 0.000 0.325 159 F C 0.022 175.856 175.800 0.056 0.000 1.090 159 F CA -1.015 57.031 58.000 0.076 0.000 0.945 159 F CB 1.462 40.525 39.000 0.105 0.000 1.156 159 F HN 0.295 nan 8.300 nan 0.000 0.463 160 D N 3.301 123.817 120.400 0.193 0.000 2.477 160 D HA 0.350 4.987 4.640 -0.005 0.000 0.239 160 D C -0.746 175.635 176.300 0.135 0.000 1.102 160 D CA -0.118 53.956 54.000 0.124 0.000 0.901 160 D CB 0.271 41.109 40.800 0.063 0.000 1.026 160 D HN 0.393 nan 8.370 nan 0.000 0.515 161 I N 3.474 124.144 120.570 0.167 0.000 2.337 161 I HA 0.177 4.344 4.170 -0.005 0.000 0.291 161 I C 0.042 176.295 176.117 0.226 0.000 1.046 161 I CA -0.722 60.679 61.300 0.169 0.000 1.324 161 I CB 0.735 38.861 38.000 0.210 0.000 1.409 161 I HN 0.330 nan 8.210 nan 0.000 0.494 162 C N 6.979 126.368 119.300 0.148 0.000 2.373 162 C HA 0.359 4.816 4.460 -0.005 0.000 0.354 162 C C 0.405 175.534 174.990 0.233 0.000 1.249 162 C CA -0.684 58.434 59.018 0.168 0.000 1.784 162 C CB -1.277 26.506 27.740 0.070 0.000 2.408 162 C HN 0.514 nan 8.230 nan 0.000 0.542 163 F N 4.583 124.525 119.950 -0.013 0.000 2.410 163 F HA 0.337 4.863 4.527 -0.001 0.000 0.334 163 F C -0.931 174.860 175.800 -0.014 0.000 1.134 163 F CA -1.685 56.307 58.000 -0.013 0.000 1.227 163 F CB 0.669 39.665 39.000 -0.007 0.000 1.194 163 F HN 0.451 nan 8.300 nan 0.000 0.571 164 P HA 0.095 nan 4.420 nan 0.000 0.271 164 P C -0.504 176.846 177.300 0.083 0.000 1.218 164 P CA -0.298 62.839 63.100 0.061 0.000 0.780 164 P CB 1.148 32.854 31.700 0.011 0.000 0.901 165 K N 0.490 120.921 120.400 0.052 0.000 2.155 165 K HA 0.027 4.343 4.320 -0.005 0.000 0.203 165 K C 0.918 177.539 176.600 0.037 0.000 1.052 165 K CA 0.990 57.303 56.287 0.044 0.000 0.948 165 K CB -0.007 32.509 32.500 0.027 0.000 0.728 165 K HN 0.674 nan 8.250 nan 0.000 0.448 166 S N -0.376 115.341 115.700 0.028 0.000 2.570 166 S HA 0.617 5.084 4.470 -0.005 0.000 0.270 166 S C -1.101 173.508 174.600 0.015 0.000 1.149 166 S CA -1.160 57.052 58.200 0.021 0.000 0.837 166 S CB 1.717 64.925 63.200 0.014 0.000 1.124 166 S HN 0.028 nan 8.310 nan 0.000 0.465 167 L N 1.936 123.167 121.223 0.012 0.000 2.516 167 L HA 0.503 4.840 4.340 -0.005 0.000 0.267 167 L C 0.289 177.161 176.870 0.004 0.000 0.957 167 L CA -0.728 54.115 54.840 0.005 0.000 0.860 167 L CB 2.571 44.632 42.059 0.004 0.000 1.265 167 L HN 1.058 nan 8.230 nan 0.000 0.403 168 T N -0.864 113.691 114.554 0.001 0.000 2.855 168 T HA 0.114 4.461 4.350 -0.005 0.000 0.322 168 T C -1.405 173.296 174.700 0.001 0.000 1.088 168 T CA -0.935 61.166 62.100 0.001 0.000 1.104 168 T CB 0.589 69.457 68.868 -0.001 0.000 0.996 168 T HN 0.490 nan 8.240 nan 0.000 0.549 169 P HA -0.092 nan 4.420 nan 0.000 0.219 169 P C 0.935 178.235 177.300 -0.000 0.000 1.146 169 P CA 1.134 64.235 63.100 0.001 0.000 0.808 169 P CB 0.159 31.860 31.700 0.001 0.000 0.779 170 E N 0.269 120.468 120.200 -0.002 0.000 2.072 170 E HA -0.133 4.214 4.350 -0.005 0.000 0.190 170 E C 2.408 179.005 176.600 -0.005 0.000 0.982 170 E CA 1.125 57.523 56.400 -0.003 0.000 0.803 170 E CB -0.844 28.854 29.700 -0.003 0.000 0.755 170 E HN 0.398 nan 8.360 nan 0.000 0.453 171 Q N 0.456 120.253 119.800 -0.006 0.000 2.084 171 Q HA -0.107 4.230 4.340 -0.005 0.000 0.202 171 Q C 2.001 177.996 176.000 -0.009 0.000 0.978 171 Q CA 1.208 57.006 55.803 -0.009 0.000 0.844 171 Q CB -0.104 28.628 28.738 -0.010 0.000 0.898 171 Q HN 0.184 nan 8.270 nan 0.000 0.426 172 K N 0.864 121.261 120.400 -0.005 0.000 2.057 172 K HA -0.159 4.157 4.320 -0.005 0.000 0.207 172 K C 2.067 178.665 176.600 -0.003 0.000 1.049 172 K CA 0.995 57.280 56.287 -0.003 0.000 0.931 172 K CB -0.109 32.392 32.500 0.002 0.000 0.714 172 K HN 0.049 nan 8.250 nan 0.000 0.440 173 K N 1.365 121.763 120.400 -0.003 0.000 2.097 173 K HA -0.106 4.211 4.320 -0.005 0.000 0.206 173 K C 2.027 178.624 176.600 -0.005 0.000 1.049 173 K CA 0.928 57.213 56.287 -0.003 0.000 0.933 173 K CB 0.019 32.518 32.500 -0.002 0.000 0.717 173 K HN 0.067 nan 8.250 nan 0.000 0.442 174 L N 0.598 121.817 121.223 -0.007 0.000 2.109 174 L HA -0.132 4.205 4.340 -0.005 0.000 0.207 174 L C 2.290 179.153 176.870 -0.012 0.000 1.086 174 L CA 0.877 55.711 54.840 -0.010 0.000 0.760 174 L CB -0.293 41.759 42.059 -0.011 0.000 0.910 174 L HN 0.210 nan 8.230 nan 0.000 0.437 175 I N -0.216 120.346 120.570 -0.014 0.000 2.315 175 I HA -0.263 3.904 4.170 -0.005 0.000 0.248 175 I C 2.481 178.590 176.117 -0.012 0.000 1.117 175 I CA 1.228 62.517 61.300 -0.018 0.000 1.404 175 I CB -0.251 37.737 38.000 -0.021 0.000 1.071 175 I HN 0.206 nan 8.210 nan 0.000 0.419 176 K N 0.699 121.095 120.400 -0.007 0.000 2.026 176 K HA -0.256 4.061 4.320 -0.005 0.000 0.208 176 K C 2.082 178.679 176.600 -0.005 0.000 1.048 176 K CA 1.771 58.055 56.287 -0.004 0.000 0.929 176 K CB -0.240 32.259 32.500 -0.001 0.000 0.713 176 K HN 0.348 nan 8.250 nan 0.000 0.439 177 E N 0.878 121.074 120.200 -0.006 0.000 2.077 177 E HA -0.219 4.128 4.350 -0.005 0.000 0.193 177 E C 1.943 178.539 176.600 -0.008 0.000 0.989 177 E CA 1.164 57.560 56.400 -0.006 0.000 0.800 177 E CB -0.044 29.652 29.700 -0.006 0.000 0.746 177 E HN 0.302 nan 8.360 nan 0.000 0.452 178 A N 1.423 124.237 122.820 -0.011 0.000 1.832 178 A HA -0.010 4.306 4.320 -0.005 0.000 0.214 178 A C 1.525 179.101 177.584 -0.013 0.000 1.200 178 A CA 0.855 52.885 52.037 -0.013 0.000 0.610 178 A CB -0.646 18.343 19.000 -0.018 0.000 0.842 178 A HN 0.241 nan 8.150 nan 0.000 0.444 179 L N 0.000 121.215 121.223 -0.013 0.000 2.949 179 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 179 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 179 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502