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 2vul_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQTcLTSPQT GFHNGFFYSF WKDSPGTVNF cLLEGGRYTS NWSGINNWVG DATA SEQUENCE GKGWQTGSRR NITYSGSFNT PGNGYLALYG WTTNPLVEYY VVDSWGSWRP DATA SEQUENCE PGSDGTFLGT VNSDGGTYDI YRAQRVNAPS IIGNATFYQY WSVRQSKRVG DATA SEQUENCE GTITTGNHFD AWASVGLNLG THNYQIMATE GYQSSGSSDI TVS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.047 0.000 1.274 2 A CA 0.000 52.056 52.037 0.031 0.000 0.836 2 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3 Q N 0.619 120.425 119.800 0.011 0.000 2.309 3 Q HA 0.775 5.070 4.340 -0.075 0.000 0.264 3 Q C -1.189 174.778 176.000 -0.054 0.000 1.008 3 Q CA -0.506 55.284 55.803 -0.022 0.000 0.853 3 Q CB 1.910 30.611 28.738 -0.063 0.000 1.314 3 Q HN 0.535 nan 8.270 nan 0.000 0.448 4 T N 2.541 117.021 114.554 -0.123 0.000 2.791 4 T HA 0.422 4.727 4.350 -0.075 0.000 0.288 4 T C -0.910 173.674 174.700 -0.194 0.000 0.999 4 T CA -0.384 61.639 62.100 -0.129 0.000 0.952 4 T CB 0.540 69.339 68.868 -0.115 0.000 0.938 4 T HN 0.637 nan 8.240 nan 0.000 0.444 5 c N 4.970 123.492 118.600 -0.130 0.000 2.351 5 c HA 0.702 5.227 4.570 -0.075 0.000 0.326 5 c C 0.037 174.082 174.090 -0.075 0.000 1.272 5 c CA -1.003 55.242 56.329 -0.139 0.000 1.650 5 c CB -0.432 42.006 42.510 -0.121 0.000 2.257 5 c HN 0.770 nan 8.230 nan 0.000 0.505 6 L N 2.850 124.035 121.223 -0.063 0.000 2.333 6 L HA 0.694 4.988 4.340 -0.075 0.000 0.269 6 L C 1.022 177.936 176.870 0.073 0.000 1.010 6 L CA -0.247 54.625 54.840 0.053 0.000 0.818 6 L CB 1.876 44.043 42.059 0.181 0.000 1.306 6 L HN 0.825 nan 8.230 nan 0.000 0.430 7 T N -4.400 110.272 114.554 0.197 0.000 2.975 7 T HA 0.182 4.487 4.350 -0.075 0.000 0.261 7 T C 0.518 175.404 174.700 0.310 0.000 0.984 7 T CA -0.177 62.069 62.100 0.243 0.000 0.911 7 T CB 0.364 69.282 68.868 0.083 0.000 1.127 7 T HN 0.358 nan 8.240 nan 0.000 0.514 8 S N 3.998 119.843 115.700 0.241 0.000 2.462 8 S HA 0.578 5.002 4.470 -0.075 0.000 0.294 8 S C -2.793 171.671 174.600 -0.225 0.000 1.144 8 S CA -1.235 56.954 58.200 -0.019 0.000 1.088 8 S CB 1.310 64.500 63.200 -0.017 0.000 1.009 8 S HN 0.242 nan 8.310 nan 0.000 0.484 9 P HA 0.064 nan 4.420 nan 0.000 0.264 9 P C -0.678 176.431 177.300 -0.318 0.000 1.193 9 P CA 0.147 62.747 63.100 -0.833 0.000 0.763 9 P CB 0.154 31.415 31.700 -0.731 0.000 0.810 10 Q N 0.749 120.431 119.800 -0.198 0.000 2.756 10 Q HA 0.603 4.898 4.340 -0.075 0.000 0.295 10 Q C -1.364 174.555 176.000 -0.136 0.000 0.903 10 Q CA -0.966 54.794 55.803 -0.073 0.000 0.768 10 Q CB 1.021 29.784 28.738 0.042 0.000 1.472 10 Q HN 0.434 nan 8.270 nan 0.000 0.416 11 T N -2.461 111.919 114.554 -0.291 0.000 2.907 11 T HA 0.965 5.270 4.350 -0.075 0.000 0.290 11 T C 0.270 174.409 174.700 -0.934 0.000 1.066 11 T CA -0.002 61.647 62.100 -0.752 0.000 1.012 11 T CB 1.941 70.475 68.868 -0.557 0.000 1.184 11 T HN 1.284 nan 8.240 nan 0.000 0.522 12 G N -0.086 107.759 108.800 -1.592 0.000 2.399 12 G HA2 0.463 4.378 3.960 -0.075 0.000 0.256 12 G HA3 0.463 4.378 3.960 -0.075 0.000 0.256 12 G C -2.243 172.075 174.900 -0.969 0.000 1.236 12 G CA -0.930 43.637 45.100 -0.887 0.000 0.914 12 G HN 0.685 nan 8.290 nan 0.000 0.482 13 F N 0.694 120.660 119.950 0.027 0.000 2.556 13 F HA 0.701 5.182 4.527 -0.076 0.000 0.314 13 F C -0.097 175.967 175.800 0.440 0.000 1.106 13 F CA -0.568 57.573 58.000 0.236 0.000 0.911 13 F CB 2.571 41.675 39.000 0.173 0.000 1.190 13 F HN 0.550 nan 8.300 nan 0.000 0.448 14 H N 3.975 123.341 119.070 0.494 0.000 3.017 14 H HA 0.225 4.741 4.556 -0.067 0.000 0.340 14 H C -0.533 174.979 175.328 0.307 0.000 1.014 14 H CA -0.533 55.706 56.048 0.318 0.000 1.341 14 H CB 1.177 31.037 29.762 0.164 0.000 1.739 14 H HN 0.755 nan 8.280 nan 0.000 0.506 15 N N 3.356 121.970 118.700 -0.143 0.000 2.710 15 N HA -0.204 4.491 4.740 -0.075 0.000 0.249 15 N C 1.105 176.732 175.510 0.194 0.000 1.059 15 N CA 1.633 54.685 53.050 0.005 0.000 0.720 15 N CB -1.364 37.114 38.487 -0.016 0.000 0.983 15 N HN 1.058 nan 8.380 nan 0.000 0.544 16 G N -2.260 106.632 108.800 0.153 0.000 2.179 16 G HA2 -0.331 3.584 3.960 -0.075 0.000 0.260 16 G HA3 -0.331 3.584 3.960 -0.075 0.000 0.260 16 G C -0.056 174.818 174.900 -0.043 0.000 0.977 16 G CA 0.350 45.468 45.100 0.029 0.000 0.641 16 G HN 0.393 nan 8.290 nan 0.000 0.533 17 F N 0.093 120.157 119.950 0.189 0.000 2.443 17 F HA 0.682 5.166 4.527 -0.070 0.000 0.335 17 F C 0.575 176.528 175.800 0.256 0.000 1.104 17 F CA -1.360 56.708 58.000 0.114 0.000 1.013 17 F CB 1.033 40.041 39.000 0.013 0.000 1.136 17 F HN 0.069 nan 8.300 nan 0.000 0.470 18 F N 4.657 124.684 119.950 0.129 0.000 2.553 18 F HA 0.259 4.746 4.527 -0.067 0.000 0.356 18 F C -0.531 175.250 175.800 -0.032 0.000 1.142 18 F CA -0.544 57.291 58.000 -0.275 0.000 1.322 18 F CB 0.150 38.977 39.000 -0.290 0.000 1.126 18 F HN 0.380 nan 8.300 nan 0.000 0.599 19 Y N 1.852 121.489 120.300 -1.106 0.000 2.534 19 Y HA 0.613 5.130 4.550 -0.055 0.000 0.345 19 Y C -1.278 173.945 175.900 -1.130 0.000 1.031 19 Y CA -1.379 56.276 58.100 -0.742 0.000 1.022 19 Y CB 1.210 39.538 38.460 -0.219 0.000 1.292 19 Y HN 0.548 nan 8.280 nan 0.000 0.459 20 S N 3.981 119.332 115.700 -0.581 0.000 2.532 20 S HA 0.697 5.122 4.470 -0.075 0.000 0.299 20 S C -2.120 172.324 174.600 -0.260 0.000 1.105 20 S CA -0.495 57.400 58.200 -0.508 0.000 1.018 20 S CB 0.700 63.533 63.200 -0.612 0.000 1.021 20 S HN 0.706 nan 8.310 nan 0.000 0.483 21 F N 6.185 125.884 119.950 -0.418 0.000 2.496 21 F HA 0.724 5.220 4.527 -0.050 0.000 0.341 21 F C -1.528 174.209 175.800 -0.104 0.000 1.134 21 F CA -1.572 56.112 58.000 -0.527 0.000 0.968 21 F CB 0.648 39.084 39.000 -0.941 0.000 1.205 21 F HN 0.739 nan 8.300 nan 0.000 0.436 22 W N 9.029 130.233 121.300 -0.161 0.000 2.819 22 W HA 0.658 5.274 4.660 -0.073 0.000 0.337 22 W C -1.737 174.736 176.519 -0.077 0.000 1.077 22 W CA -0.782 56.420 57.345 -0.238 0.000 1.226 22 W CB 1.535 30.947 29.460 -0.079 0.000 1.419 22 W HN 0.651 nan 8.180 nan 0.000 0.502 23 K N 3.427 123.055 120.400 -1.286 0.000 2.568 23 K HA 0.419 4.694 4.320 -0.075 0.000 0.273 23 K C -1.199 174.461 176.600 -1.567 0.000 0.951 23 K CA -0.884 54.713 56.287 -1.151 0.000 0.854 23 K CB 1.945 34.203 32.500 -0.404 0.000 1.424 23 K HN 0.426 nan 8.250 nan 0.000 0.427 24 D N 0.868 120.598 120.400 -1.116 0.000 2.433 24 D HA 0.057 4.652 4.640 -0.075 0.000 0.255 24 D C 1.074 177.196 176.300 -0.297 0.000 1.226 24 D CA -0.153 53.538 54.000 -0.514 0.000 1.015 24 D CB 0.695 41.416 40.800 -0.132 0.000 1.091 24 D HN 0.578 nan 8.370 nan 0.000 0.527 25 S N -1.951 113.652 115.700 -0.162 0.000 2.383 25 S HA 0.035 4.460 4.470 -0.075 0.000 0.227 25 S C -1.552 172.999 174.600 -0.081 0.000 1.026 25 S CA -0.093 58.036 58.200 -0.119 0.000 0.981 25 S CB -1.662 61.494 63.200 -0.073 0.000 0.818 25 S HN 0.427 nan 8.310 nan 0.000 0.472 26 P HA 0.449 nan 4.420 nan 0.000 0.268 26 P C 0.885 178.173 177.300 -0.020 0.000 1.205 26 P CA 1.183 64.266 63.100 -0.027 0.000 0.771 26 P CB 0.010 31.702 31.700 -0.012 0.000 0.858 27 G N 2.032 110.827 108.800 -0.009 0.000 2.698 27 G HA2 -0.122 3.793 3.960 -0.075 0.000 0.233 27 G HA3 -0.122 3.793 3.960 -0.075 0.000 0.233 27 G C -0.896 174.001 174.900 -0.004 0.000 1.352 27 G CA -0.415 44.688 45.100 0.005 0.000 0.879 27 G HN 0.638 nan 8.290 nan 0.000 0.567 28 T N -0.085 114.472 114.554 0.006 0.000 2.881 28 T HA 0.580 4.884 4.350 -0.075 0.000 0.290 28 T C -0.278 174.409 174.700 -0.021 0.000 1.000 28 T CA -0.202 61.895 62.100 -0.007 0.000 0.978 28 T CB 1.908 70.768 68.868 -0.013 0.000 0.997 28 T HN 1.075 nan 8.240 nan 0.000 0.443 29 V N 3.987 123.874 119.914 -0.044 0.000 2.409 29 V HA 0.416 4.491 4.120 -0.075 0.000 0.291 29 V C -0.227 175.766 176.094 -0.168 0.000 1.020 29 V CA -1.074 61.112 62.300 -0.190 0.000 0.848 29 V CB 1.503 33.064 31.823 -0.436 0.000 0.990 29 V HN 0.839 nan 8.190 nan 0.000 0.430 30 N N 4.325 122.911 118.700 -0.190 0.000 2.500 30 N HA 0.424 5.119 4.740 -0.075 0.000 0.236 30 N C -1.093 174.262 175.510 -0.258 0.000 1.022 30 N CA -0.263 52.679 53.050 -0.181 0.000 0.935 30 N CB 0.806 39.221 38.487 -0.120 0.000 1.147 30 N HN 0.670 nan 8.380 nan 0.000 0.512 31 F N 3.638 123.225 119.950 -0.605 0.000 2.388 31 F HA 0.483 4.974 4.527 -0.060 0.000 0.358 31 F C -0.661 174.885 175.800 -0.425 0.000 1.122 31 F CA -0.925 56.679 58.000 -0.660 0.000 1.056 31 F CB 0.451 38.604 39.000 -1.411 0.000 1.155 31 F HN 0.333 nan 8.300 nan 0.000 0.461 32 c N 7.058 125.252 118.600 -0.676 0.000 2.417 32 c HA 0.609 5.134 4.570 -0.075 0.000 0.324 32 c C -0.273 173.440 174.090 -0.629 0.000 1.240 32 c CA -1.152 54.873 56.329 -0.508 0.000 1.632 32 c CB 0.979 43.308 42.510 -0.302 0.000 2.241 32 c HN 0.716 nan 8.230 nan 0.000 0.499 33 L N 4.131 125.004 121.223 -0.583 0.000 2.280 33 L HA 0.561 4.856 4.340 -0.075 0.000 0.287 33 L C -0.417 176.225 176.870 -0.380 0.000 1.023 33 L CA -0.154 54.276 54.840 -0.683 0.000 0.819 33 L CB 0.546 41.861 42.059 -1.240 0.000 1.212 33 L HN 0.462 nan 8.230 nan 0.000 0.420 34 L N 1.939 123.084 121.223 -0.130 0.000 2.391 34 L HA 0.414 4.709 4.340 -0.075 0.000 0.266 34 L C 0.126 177.079 176.870 0.138 0.000 1.035 34 L CA -0.719 54.130 54.840 0.016 0.000 0.877 34 L CB 0.839 42.862 42.059 -0.060 0.000 1.504 34 L HN 0.497 nan 8.230 nan 0.000 0.503 35 E N 0.100 120.342 120.200 0.070 0.000 2.481 35 E HA 0.340 4.645 4.350 -0.075 0.000 0.263 35 E C 0.800 177.426 176.600 0.044 0.000 0.992 35 E CA 0.386 56.819 56.400 0.054 0.000 0.938 35 E CB -0.313 29.404 29.700 0.027 0.000 0.933 35 E HN 0.760 nan 8.360 nan 0.000 0.453 36 G N 2.874 111.715 108.800 0.068 0.000 2.634 36 G HA2 -0.382 3.533 3.960 -0.075 0.000 0.309 36 G HA3 -0.382 3.533 3.960 -0.075 0.000 0.309 36 G C 0.781 175.651 174.900 -0.049 0.000 1.265 36 G CA 0.003 45.172 45.100 0.116 0.000 0.998 36 G HN 1.046 nan 8.290 nan 0.000 0.551 37 G N 0.241 108.826 108.800 -0.359 0.000 3.262 37 G HA2 0.407 4.322 3.960 -0.075 0.000 0.228 37 G HA3 0.407 4.322 3.960 -0.075 0.000 0.228 37 G C 0.709 175.353 174.900 -0.427 0.000 1.197 37 G CA 0.929 45.381 45.100 -1.081 0.000 0.819 37 G HN 0.667 nan 8.290 nan 0.000 0.531 38 R N 0.102 120.489 120.500 -0.188 0.000 2.404 38 R HA 0.536 4.831 4.340 -0.075 0.000 0.291 38 R C -0.942 175.317 176.300 -0.067 0.000 1.025 38 R CA -0.708 55.321 56.100 -0.118 0.000 0.991 38 R CB 0.615 30.858 30.300 -0.095 0.000 1.053 38 R HN 0.274 nan 8.270 nan 0.000 0.479 39 Y N -0.569 119.612 120.300 -0.200 0.000 2.588 39 Y HA 0.592 5.090 4.550 -0.087 0.000 0.343 39 Y C -1.208 174.540 175.900 -0.254 0.000 1.065 39 Y CA -1.012 56.881 58.100 -0.344 0.000 1.038 39 Y CB 1.665 39.833 38.460 -0.486 0.000 1.297 39 Y HN 0.641 nan 8.280 nan 0.000 0.467 40 T N -0.393 113.999 114.554 -0.270 0.000 2.916 40 T HA 0.810 5.115 4.350 -0.075 0.000 0.292 40 T C -0.683 173.989 174.700 -0.046 0.000 1.055 40 T CA -0.335 61.656 62.100 -0.181 0.000 1.009 40 T CB 1.419 70.198 68.868 -0.149 0.000 1.118 40 T HN 1.378 nan 8.240 nan 0.000 0.497 41 S N 1.017 116.806 115.700 0.149 0.000 2.549 41 S HA 0.723 5.148 4.470 -0.075 0.000 0.280 41 S C -1.299 173.438 174.600 0.228 0.000 1.109 41 S CA -0.944 57.401 58.200 0.242 0.000 0.905 41 S CB 1.415 64.998 63.200 0.638 0.000 1.081 41 S HN 0.902 nan 8.310 nan 0.000 0.477 42 N N 0.800 119.566 118.700 0.110 0.000 2.454 42 N HA 0.657 5.352 4.740 -0.075 0.000 0.291 42 N C -1.776 173.764 175.510 0.050 0.000 1.079 42 N CA -0.590 52.472 53.050 0.020 0.000 0.893 42 N CB 1.458 39.902 38.487 -0.072 0.000 1.512 42 N HN 0.834 nan 8.380 nan 0.000 0.497 43 W N 2.439 123.673 121.300 -0.109 0.000 2.844 43 W HA 0.802 5.410 4.660 -0.087 0.000 0.340 43 W C -1.191 175.297 176.519 -0.052 0.000 1.093 43 W CA -1.011 56.243 57.345 -0.151 0.000 1.212 43 W CB 1.000 30.331 29.460 -0.214 0.000 1.422 43 W HN 0.397 nan 8.180 nan 0.000 0.515 44 S N 1.506 117.270 115.700 0.107 0.000 2.543 44 S HA 0.597 5.021 4.470 -0.075 0.000 0.271 44 S C 0.209 174.858 174.600 0.083 0.000 1.148 44 S CA -0.381 57.845 58.200 0.042 0.000 0.914 44 S CB 1.108 64.285 63.200 -0.040 0.000 1.096 44 S HN 2.394 nan 8.310 nan 0.000 0.471 45 G N 1.421 110.273 108.800 0.086 0.000 2.168 45 G HA2 -0.246 3.669 3.960 -0.075 0.000 0.257 45 G HA3 -0.246 3.669 3.960 -0.075 0.000 0.257 45 G C 0.001 174.943 174.900 0.069 0.000 0.997 45 G CA 0.599 45.735 45.100 0.060 0.000 0.708 45 G HN 1.709 nan 8.290 nan 0.000 0.520 46 I N -2.522 118.129 120.570 0.133 0.000 2.886 46 I HA 0.717 4.842 4.170 -0.075 0.000 0.299 46 I C 1.035 177.182 176.117 0.050 0.000 1.044 46 I CA -0.517 60.850 61.300 0.112 0.000 1.310 46 I CB 0.730 38.852 38.000 0.202 0.000 1.441 46 I HN -0.014 nan 8.210 nan 0.000 0.578 47 N N 1.609 120.318 118.700 0.015 0.000 2.413 47 N HA 0.075 4.770 4.740 -0.075 0.000 0.193 47 N C -0.248 175.250 175.510 -0.020 0.000 1.043 47 N CA 0.679 53.686 53.050 -0.070 0.000 0.910 47 N CB 0.195 38.673 38.487 -0.015 0.000 1.111 47 N HN 0.798 nan 8.380 nan 0.000 0.452 48 N N -0.303 118.503 118.700 0.178 0.000 2.336 48 N HA 0.265 4.960 4.740 -0.075 0.000 0.290 48 N C -1.915 173.825 175.510 0.384 0.000 1.058 48 N CA -0.815 52.460 53.050 0.374 0.000 0.865 48 N CB 1.000 39.839 38.487 0.588 0.000 1.581 48 N HN 0.370 nan 8.380 nan 0.000 0.480 49 W N 3.064 124.458 121.300 0.156 0.000 3.107 49 W HA 0.793 5.418 4.660 -0.059 0.000 0.331 49 W C -2.112 174.500 176.519 0.156 0.000 1.204 49 W CA -0.785 56.641 57.345 0.135 0.000 1.184 49 W CB 0.419 29.875 29.460 -0.005 0.000 1.421 49 W HN 0.222 nan 8.180 nan 0.000 0.544 50 V N 2.131 121.990 119.914 -0.092 0.000 2.891 50 V HA 0.905 4.980 4.120 -0.075 0.000 0.304 50 V C -0.059 175.865 176.094 -0.284 0.000 1.171 50 V CA -0.233 61.707 62.300 -0.601 0.000 0.943 50 V CB 1.152 32.719 31.823 -0.426 0.000 1.037 50 V HN 1.119 nan 8.190 nan 0.000 0.427 51 G N 1.007 109.526 108.800 -0.468 0.000 2.576 51 G HA2 0.909 4.824 3.960 -0.075 0.000 0.290 51 G HA3 0.909 4.824 3.960 -0.075 0.000 0.290 51 G C -0.591 174.254 174.900 -0.093 0.000 1.442 51 G CA 0.324 45.367 45.100 -0.094 0.000 0.792 51 G HN 1.559 nan 8.290 nan 0.000 0.491 52 G N -0.901 107.793 108.800 -0.177 0.000 2.315 52 G HA2 0.509 4.424 3.960 -0.075 0.000 0.294 52 G HA3 0.509 4.424 3.960 -0.075 0.000 0.294 52 G C -1.666 173.091 174.900 -0.239 0.000 1.300 52 G CA -0.844 43.846 45.100 -0.684 0.000 0.843 52 G HN 0.587 nan 8.290 nan 0.000 0.527 53 K N -0.673 119.634 120.400 -0.155 0.000 2.156 53 K HA 0.783 5.058 4.320 -0.075 0.000 0.250 53 K C 0.437 177.113 176.600 0.126 0.000 0.955 53 K CA 0.148 56.469 56.287 0.056 0.000 0.855 53 K CB 1.990 34.494 32.500 0.006 0.000 1.101 53 K HN 1.215 nan 8.250 nan 0.000 0.434 54 G N 0.865 109.741 108.800 0.128 0.000 2.600 54 G HA2 0.118 4.033 3.960 -0.075 0.000 0.072 54 G HA3 0.118 4.033 3.960 -0.075 0.000 0.072 54 G C -1.755 173.000 174.900 -0.241 0.000 1.051 54 G CA -0.670 44.387 45.100 -0.072 0.000 1.230 54 G HN 0.491 nan 8.290 nan 0.000 0.547 55 W N 1.166 122.720 121.300 0.424 0.000 2.915 55 W HA 0.485 5.104 4.660 -0.068 0.000 0.337 55 W C 0.812 177.350 176.519 0.032 0.000 1.102 55 W CA -0.475 57.032 57.345 0.270 0.000 1.224 55 W CB 2.039 31.604 29.460 0.174 0.000 1.416 55 W HN 0.755 nan 8.180 nan 0.000 0.503 56 Q N 0.900 120.670 119.800 -0.050 0.000 2.167 56 Q HA -0.054 4.240 4.340 -0.075 0.000 0.202 56 Q C 0.086 175.955 176.000 -0.219 0.000 0.970 56 Q CA 1.293 56.662 55.803 -0.723 0.000 0.855 56 Q CB 0.344 28.831 28.738 -0.417 0.000 0.911 56 Q HN 0.246 nan 8.270 nan 0.000 0.438 57 T N 0.478 115.059 114.554 0.045 0.000 2.840 57 T HA 0.512 4.816 4.350 -0.075 0.000 0.287 57 T C -0.288 174.466 174.700 0.090 0.000 0.991 57 T CA -0.370 61.773 62.100 0.072 0.000 0.964 57 T CB 1.499 70.401 68.868 0.057 0.000 0.954 57 T HN 0.357 nan 8.240 nan 0.000 0.438 58 G N 2.143 110.983 108.800 0.065 0.000 2.636 58 G HA2 0.530 4.445 3.960 -0.075 0.000 0.246 58 G HA3 0.530 4.445 3.960 -0.075 0.000 0.246 58 G C 0.030 174.653 174.900 -0.461 0.000 1.216 58 G CA -0.155 44.877 45.100 -0.113 0.000 0.854 58 G HN 0.935 nan 8.290 nan 0.000 0.572 59 S N -0.573 114.864 115.700 -0.438 0.000 2.843 59 S HA 0.404 4.829 4.470 -0.075 0.000 0.301 59 S C 0.439 174.956 174.600 -0.138 0.000 1.206 59 S CA -0.948 57.044 58.200 -0.346 0.000 0.875 59 S CB 1.297 64.361 63.200 -0.228 0.000 1.248 59 S HN 0.478 nan 8.310 nan 0.000 0.555 60 R N 0.981 121.440 120.500 -0.070 0.000 2.346 60 R HA 0.146 4.441 4.340 -0.075 0.000 0.225 60 R C 0.493 176.665 176.300 -0.213 0.000 0.987 60 R CA -0.201 55.826 56.100 -0.122 0.000 1.106 60 R CB -0.367 29.906 30.300 -0.045 0.000 1.090 60 R HN 0.553 nan 8.270 nan 0.000 0.502 61 R N 0.731 121.077 120.500 -0.258 0.000 2.756 61 R HA 0.040 4.335 4.340 -0.075 0.000 0.264 61 R C -0.480 175.676 176.300 -0.240 0.000 1.026 61 R CA -0.158 55.776 56.100 -0.277 0.000 1.121 61 R CB 0.252 30.277 30.300 -0.457 0.000 0.999 61 R HN -0.128 nan 8.270 nan 0.000 0.449 62 N N 1.615 120.222 118.700 -0.155 0.000 2.479 62 N HA 0.303 4.998 4.740 -0.075 0.000 0.285 62 N C -0.605 174.895 175.510 -0.017 0.000 1.075 62 N CA -0.279 52.721 53.050 -0.083 0.000 0.967 62 N CB 1.284 39.747 38.487 -0.040 0.000 1.137 62 N HN 0.477 nan 8.380 nan 0.000 0.472 63 I N 1.177 121.783 120.570 0.060 0.000 2.436 63 I HA 0.221 4.346 4.170 -0.075 0.000 0.289 63 I C -0.085 176.202 176.117 0.284 0.000 1.010 63 I CA -0.409 61.016 61.300 0.209 0.000 1.098 63 I CB 1.846 39.993 38.000 0.245 0.000 1.266 63 I HN 0.203 nan 8.210 nan 0.000 0.434 64 T N 5.512 120.256 114.554 0.318 0.000 2.855 64 T HA 0.654 4.959 4.350 -0.075 0.000 0.281 64 T C -1.080 173.829 174.700 0.348 0.000 1.007 64 T CA -0.502 61.759 62.100 0.267 0.000 1.009 64 T CB 1.309 70.276 68.868 0.164 0.000 0.983 64 T HN 0.514 nan 8.240 nan 0.000 0.455 65 Y N -0.529 119.857 120.300 0.144 0.000 2.609 65 Y HA 0.760 5.263 4.550 -0.078 0.000 0.336 65 Y C -0.752 175.202 175.900 0.089 0.000 1.129 65 Y CA -1.216 56.957 58.100 0.123 0.000 1.040 65 Y CB 1.103 39.652 38.460 0.148 0.000 1.310 65 Y HN 0.725 nan 8.280 nan 0.000 0.460 66 S N 0.921 116.627 115.700 0.011 0.000 2.607 66 S HA 1.012 5.437 4.470 -0.075 0.000 0.273 66 S C -0.305 174.334 174.600 0.066 0.000 1.148 66 S CA -0.300 57.856 58.200 -0.074 0.000 0.833 66 S CB 1.589 64.756 63.200 -0.055 0.000 1.130 66 S HN 2.348 nan 8.310 nan 0.000 0.470 67 G N 0.688 109.519 108.800 0.050 0.000 2.292 67 G HA2 0.429 4.343 3.960 -0.075 0.000 0.194 67 G HA3 0.429 4.343 3.960 -0.075 0.000 0.194 67 G C -0.715 174.242 174.900 0.096 0.000 1.329 67 G CA 0.074 45.211 45.100 0.062 0.000 1.100 67 G HN 2.169 nan 8.290 nan 0.000 0.470 68 S N -1.116 114.655 115.700 0.117 0.000 2.564 68 S HA 0.845 5.270 4.470 -0.075 0.000 0.274 68 S C -1.343 173.417 174.600 0.267 0.000 1.124 68 S CA -0.272 58.019 58.200 0.150 0.000 0.869 68 S CB 2.559 65.802 63.200 0.070 0.000 1.105 68 S HN 2.144 nan 8.310 nan 0.000 0.472 69 F N 1.884 121.899 119.950 0.109 0.000 2.604 69 F HA 0.695 5.174 4.527 -0.079 0.000 0.316 69 F C -1.624 174.253 175.800 0.128 0.000 1.136 69 F CA -0.391 57.710 58.000 0.169 0.000 0.989 69 F CB 1.666 40.797 39.000 0.219 0.000 1.258 69 F HN 0.906 nan 8.300 nan 0.000 0.451 70 N N 3.792 122.128 118.700 -0.606 0.000 2.452 70 N HA 0.405 5.100 4.740 -0.075 0.000 0.277 70 N C -2.196 172.971 175.510 -0.572 0.000 1.078 70 N CA -0.042 52.680 53.050 -0.547 0.000 0.947 70 N CB 2.437 40.767 38.487 -0.262 0.000 1.655 70 N HN 0.845 nan 8.380 nan 0.000 0.490 71 T N 2.382 116.664 114.554 -0.454 0.000 3.041 71 T HA 0.456 4.760 4.350 -0.075 0.000 0.321 71 T C -2.228 172.393 174.700 -0.132 0.000 1.184 71 T CA -0.965 60.987 62.100 -0.247 0.000 1.050 71 T CB 1.498 70.383 68.868 0.029 0.000 1.159 71 T HN 0.402 nan 8.240 nan 0.000 0.469 72 P HA 0.259 nan 4.420 nan 0.000 0.245 72 P C 0.738 178.029 177.300 -0.016 0.000 1.212 72 P CA 0.186 63.245 63.100 -0.067 0.000 0.774 72 P CB 0.116 31.773 31.700 -0.072 0.000 0.999 73 G N 0.141 108.973 108.800 0.054 0.000 3.135 73 G HA2 0.201 4.116 3.960 -0.075 0.000 0.159 73 G HA3 0.201 4.116 3.960 -0.075 0.000 0.159 73 G C -0.785 174.252 174.900 0.229 0.000 1.244 73 G CA -0.324 44.860 45.100 0.138 0.000 0.965 73 G HN 0.011 nan 8.290 nan 0.000 0.599 74 N N 0.484 119.400 118.700 0.360 0.000 2.430 74 N HA 0.539 5.234 4.740 -0.075 0.000 0.265 74 N C -0.038 175.669 175.510 0.329 0.000 1.100 74 N CA 0.430 53.736 53.050 0.427 0.000 0.961 74 N CB 0.749 39.578 38.487 0.571 0.000 1.075 74 N HN 0.863 nan 8.380 nan 0.000 0.478 75 G N 1.795 110.765 108.800 0.284 0.000 2.601 75 G HA2 0.506 4.421 3.960 -0.075 0.000 0.291 75 G HA3 0.506 4.421 3.960 -0.075 0.000 0.291 75 G C -2.235 172.913 174.900 0.413 0.000 1.456 75 G CA -0.512 44.720 45.100 0.221 0.000 0.804 75 G HN 0.322 nan 8.290 nan 0.000 0.499 76 Y N -0.903 119.653 120.300 0.427 0.000 2.512 76 Y HA 0.739 5.245 4.550 -0.074 0.000 0.348 76 Y C -0.505 175.200 175.900 -0.325 0.000 0.990 76 Y CA -1.527 56.673 58.100 0.166 0.000 1.033 76 Y CB 2.353 40.947 38.460 0.222 0.000 1.259 76 Y HN 0.542 nan 8.280 nan 0.000 0.461 77 L N 2.592 123.565 121.223 -0.416 0.000 2.319 77 L HA 0.957 5.252 4.340 -0.075 0.000 0.281 77 L C -0.877 175.957 176.870 -0.060 0.000 1.005 77 L CA -0.510 54.062 54.840 -0.447 0.000 0.828 77 L CB 0.625 42.230 42.059 -0.757 0.000 1.227 77 L HN 0.759 nan 8.230 nan 0.000 0.415 78 A N 4.426 127.252 122.820 0.010 0.000 2.566 78 A HA 0.585 4.860 4.320 -0.075 0.000 0.297 78 A C -1.720 175.920 177.584 0.094 0.000 1.059 78 A CA -0.679 51.438 52.037 0.133 0.000 0.691 78 A CB 1.113 20.324 19.000 0.352 0.000 1.282 78 A HN 0.730 nan 8.150 nan 0.000 0.401 79 L N 1.908 123.191 121.223 0.101 0.000 2.455 79 L HA 0.545 4.840 4.340 -0.075 0.000 0.272 79 L C -0.833 176.129 176.870 0.154 0.000 1.174 79 L CA 0.680 55.606 54.840 0.143 0.000 0.869 79 L CB 0.036 42.179 42.059 0.139 0.000 1.130 79 L HN 0.708 nan 8.230 nan 0.000 0.474 80 Y N 4.602 124.840 120.300 -0.103 0.000 2.433 80 Y HA 0.747 5.253 4.550 -0.073 0.000 0.337 80 Y C -0.248 175.285 175.900 -0.612 0.000 1.026 80 Y CA -0.048 57.773 58.100 -0.465 0.000 1.037 80 Y CB 1.758 39.982 38.460 -0.394 0.000 1.245 80 Y HN 0.800 nan 8.280 nan 0.000 0.443 81 G N 2.635 110.253 108.800 -1.970 0.000 2.550 81 G HA2 0.457 4.372 3.960 -0.075 0.000 0.293 81 G HA3 0.457 4.372 3.960 -0.075 0.000 0.293 81 G C -2.549 171.194 174.900 -1.928 0.000 1.402 81 G CA -0.896 43.164 45.100 -1.733 0.000 0.784 81 G HN 0.563 nan 8.290 nan 0.000 0.482 82 W N -0.249 120.390 121.300 -1.102 0.000 2.950 82 W HA 0.688 5.302 4.660 -0.078 0.000 0.340 82 W C 0.282 176.581 176.519 -0.367 0.000 1.139 82 W CA -0.356 56.533 57.345 -0.759 0.000 1.188 82 W CB 2.478 31.451 29.460 -0.812 0.000 1.426 82 W HN 0.756 nan 8.180 nan 0.000 0.531 83 T N -1.721 112.788 114.554 -0.075 0.000 2.916 83 T HA 0.872 5.177 4.350 -0.075 0.000 0.292 83 T C -0.364 174.271 174.700 -0.109 0.000 1.064 83 T CA -0.728 61.292 62.100 -0.133 0.000 1.011 83 T CB 1.605 70.310 68.868 -0.272 0.000 1.152 83 T HN 0.436 nan 8.240 nan 0.000 0.510 84 T N -0.658 113.826 114.554 -0.115 0.000 2.908 84 T HA 0.567 4.872 4.350 -0.075 0.000 0.290 84 T C -0.016 174.631 174.700 -0.088 0.000 1.034 84 T CA -0.815 61.224 62.100 -0.101 0.000 1.010 84 T CB 1.015 69.824 68.868 -0.098 0.000 1.068 84 T HN 0.925 nan 8.240 nan 0.000 0.481 85 N N 2.429 121.090 118.700 -0.066 0.000 2.650 85 N HA -0.107 4.588 4.740 -0.075 0.000 0.272 85 N C -2.438 173.043 175.510 -0.048 0.000 1.058 85 N CA 0.204 53.226 53.050 -0.046 0.000 0.765 85 N CB -0.656 37.806 38.487 -0.041 0.000 0.902 85 N HN 0.677 nan 8.380 nan 0.000 0.551 86 P HA 0.171 nan 4.420 nan 0.000 0.281 86 P C -0.172 177.090 177.300 -0.064 0.000 1.249 86 P CA -0.784 62.302 63.100 -0.023 0.000 0.810 86 P CB 0.814 32.527 31.700 0.022 0.000 1.008 87 L N 3.265 124.464 121.223 -0.040 0.000 2.530 87 L HA 0.151 4.446 4.340 -0.075 0.000 0.273 87 L C -0.677 176.141 176.870 -0.087 0.000 1.141 87 L CA 0.382 55.187 54.840 -0.058 0.000 0.905 87 L CB -0.428 41.610 42.059 -0.035 0.000 1.202 87 L HN 0.078 nan 8.230 nan 0.000 0.473 88 V N 5.101 124.892 119.914 -0.205 0.000 2.760 88 V HA 0.401 4.476 4.120 -0.075 0.000 0.309 88 V C -0.419 175.250 176.094 -0.708 0.000 1.077 88 V CA -0.871 61.163 62.300 -0.443 0.000 0.910 88 V CB 1.939 33.316 31.823 -0.744 0.000 1.008 88 V HN 0.718 nan 8.190 nan 0.000 0.424 89 E N 3.746 123.347 120.200 -0.999 0.000 2.133 89 E HA 0.540 4.845 4.350 -0.075 0.000 0.274 89 E C -1.649 174.309 176.600 -1.070 0.000 0.930 89 E CA -0.540 54.850 56.400 -1.683 0.000 0.770 89 E CB 1.264 29.887 29.700 -1.795 0.000 1.104 89 E HN 0.695 nan 8.360 nan 0.000 0.403 90 Y N 2.502 122.121 120.300 -1.134 0.000 2.549 90 Y HA 0.647 5.153 4.550 -0.074 0.000 0.339 90 Y C -1.719 173.790 175.900 -0.652 0.000 1.053 90 Y CA -1.166 56.490 58.100 -0.741 0.000 1.105 90 Y CB 1.021 39.227 38.460 -0.424 0.000 1.258 90 Y HN 0.345 nan 8.280 nan 0.000 0.478 91 Y N 0.870 121.079 120.300 -0.152 0.000 2.470 91 Y HA 0.591 5.096 4.550 -0.076 0.000 0.341 91 Y C -1.248 174.824 175.900 0.286 0.000 1.021 91 Y CA -1.353 56.710 58.100 -0.063 0.000 1.025 91 Y CB 2.662 40.839 38.460 -0.471 0.000 1.266 91 Y HN 0.565 nan 8.280 nan 0.000 0.448 92 V N 4.612 124.755 119.914 0.382 0.000 2.304 92 V HA 0.321 4.396 4.120 -0.075 0.000 0.278 92 V C -0.652 175.626 176.094 0.308 0.000 1.018 92 V CA -0.800 61.617 62.300 0.195 0.000 0.814 92 V CB 1.044 32.715 31.823 -0.253 0.000 1.021 92 V HN 0.532 nan 8.190 nan 0.000 0.440 93 V N 4.083 124.272 119.914 0.459 0.000 2.406 93 V HA 0.325 4.400 4.120 -0.075 0.000 0.272 93 V C 0.591 176.992 176.094 0.512 0.000 1.043 93 V CA -0.032 62.535 62.300 0.445 0.000 0.915 93 V CB 1.491 33.561 31.823 0.412 0.000 0.988 93 V HN 0.780 nan 8.190 nan 0.000 0.466 94 D N 1.677 122.313 120.400 0.393 0.000 2.380 94 D HA 0.171 4.766 4.640 -0.075 0.000 0.212 94 D C 0.767 177.227 176.300 0.266 0.000 1.021 94 D CA 0.786 55.003 54.000 0.362 0.000 0.884 94 D CB 0.926 41.944 40.800 0.363 0.000 1.001 94 D HN 0.539 nan 8.370 nan 0.000 0.506 95 S N -1.271 114.567 115.700 0.231 0.000 2.607 95 S HA 0.664 5.089 4.470 -0.075 0.000 0.273 95 S C -1.981 172.840 174.600 0.368 0.000 1.148 95 S CA -0.926 57.343 58.200 0.115 0.000 0.833 95 S CB 0.761 64.020 63.200 0.098 0.000 1.130 95 S HN 0.185 nan 8.310 nan 0.000 0.470 96 W N 0.634 122.173 121.300 0.397 0.000 3.018 96 W HA 0.821 5.435 4.660 -0.076 0.000 0.352 96 W C 0.125 176.965 176.519 0.536 0.000 1.230 96 W CA -0.455 57.211 57.345 0.535 0.000 1.162 96 W CB 0.147 29.874 29.460 0.445 0.000 1.483 96 W HN 0.789 nan 8.180 nan 0.000 0.584 97 G N 0.424 109.623 108.800 0.665 0.000 3.199 97 G HA2 0.204 4.118 3.960 -0.075 0.000 0.184 97 G HA3 0.204 4.118 3.960 -0.075 0.000 0.184 97 G C 0.717 175.767 174.900 0.250 0.000 1.974 97 G CA 0.358 45.649 45.100 0.318 0.000 0.885 97 G HN 0.545 nan 8.290 nan 0.000 0.575 98 S N -0.362 115.373 115.700 0.059 0.000 2.383 98 S HA 0.013 4.438 4.470 -0.075 0.000 0.227 98 S C -0.016 174.330 174.600 -0.424 0.000 1.026 98 S CA 0.838 58.811 58.200 -0.379 0.000 0.981 98 S CB -0.171 62.501 63.200 -0.880 0.000 0.818 98 S HN 0.410 nan 8.310 nan 0.000 0.472 99 W N 1.611 123.120 121.300 0.349 0.000 2.538 99 W HA 0.524 5.138 4.660 -0.076 0.000 0.322 99 W C -0.001 176.536 176.519 0.029 0.000 1.028 99 W CA -1.105 56.351 57.345 0.185 0.000 1.228 99 W CB 0.803 30.337 29.460 0.122 0.000 1.356 99 W HN -0.173 nan 8.180 nan 0.000 0.452 100 R N 5.262 125.688 120.500 -0.123 0.000 2.316 100 R HA 0.253 4.548 4.340 -0.075 0.000 0.314 100 R C -1.992 173.946 176.300 -0.604 0.000 1.069 100 R CA -1.153 54.399 56.100 -0.914 0.000 0.959 100 R CB 0.566 30.271 30.300 -0.991 0.000 0.987 100 R HN 0.176 nan 8.270 nan 0.000 0.446 101 P HA 0.207 nan 4.420 nan 0.000 0.278 101 P C -2.454 174.115 177.300 -1.219 0.000 1.258 101 P CA -1.507 61.015 63.100 -0.964 0.000 0.811 101 P CB 1.120 31.977 31.700 -1.406 0.000 1.063 102 P HA 0.116 nan 4.420 nan 0.000 0.255 102 P C 0.786 177.621 177.300 -0.775 0.000 1.248 102 P CA 0.688 62.950 63.100 -1.397 0.000 0.807 102 P CB -0.022 30.696 31.700 -1.636 0.000 1.150 103 G N 1.072 109.465 108.800 -0.677 0.000 2.615 103 G HA2 -0.240 3.675 3.960 -0.075 0.000 0.218 103 G HA3 -0.240 3.675 3.960 -0.075 0.000 0.218 103 G C 0.890 175.594 174.900 -0.327 0.000 1.339 103 G CA 0.162 45.017 45.100 -0.409 0.000 0.884 103 G HN 0.213 nan 8.290 nan 0.000 0.559 104 S N -0.802 114.770 115.700 -0.213 0.000 2.481 104 S HA 0.020 4.445 4.470 -0.075 0.000 0.231 104 S C 1.332 175.865 174.600 -0.111 0.000 0.996 104 S CA 1.873 59.992 58.200 -0.135 0.000 0.942 104 S CB 0.090 63.230 63.200 -0.100 0.000 0.768 104 S HN 0.550 nan 8.310 nan 0.000 0.520 105 D N 2.069 122.383 120.400 -0.144 0.000 2.363 105 D HA 0.201 4.796 4.640 -0.075 0.000 0.220 105 D C 0.957 177.211 176.300 -0.078 0.000 0.994 105 D CA 0.413 54.355 54.000 -0.098 0.000 0.890 105 D CB -0.391 40.347 40.800 -0.102 0.000 0.906 105 D HN 0.545 nan 8.370 nan 0.000 0.530 106 G N -0.170 108.545 108.800 -0.142 0.000 2.390 106 G HA2 0.314 4.229 3.960 -0.075 0.000 0.270 106 G HA3 0.314 4.229 3.960 -0.075 0.000 0.270 106 G C -0.085 174.903 174.900 0.147 0.000 1.211 106 G CA -0.317 44.753 45.100 -0.050 0.000 0.842 106 G HN -0.086 nan 8.290 nan 0.000 0.519 107 T N 2.724 117.389 114.554 0.185 0.000 2.727 107 T HA 0.203 4.508 4.350 -0.075 0.000 0.298 107 T C -0.225 174.607 174.700 0.220 0.000 0.942 107 T CA -0.137 62.065 62.100 0.169 0.000 0.997 107 T CB 0.447 69.353 68.868 0.064 0.000 0.917 107 T HN 0.345 nan 8.240 nan 0.000 0.487 108 F N 4.265 124.259 119.950 0.074 0.000 2.495 108 F HA 0.283 4.765 4.527 -0.076 0.000 0.365 108 F C 0.470 176.176 175.800 -0.157 0.000 1.090 108 F CA -0.512 57.364 58.000 -0.206 0.000 1.235 108 F CB 0.323 39.206 39.000 -0.195 0.000 1.119 108 F HN 0.504 nan 8.300 nan 0.000 0.562 109 L N 5.156 125.793 121.223 -0.976 0.000 2.878 109 L HA 0.474 4.769 4.340 -0.075 0.000 0.253 109 L C 0.826 177.205 176.870 -0.819 0.000 1.135 109 L CA 0.337 54.780 54.840 -0.662 0.000 0.943 109 L CB 0.026 41.860 42.059 -0.376 0.000 1.307 109 L HN 0.932 nan 8.230 nan 0.000 0.545 110 G N 0.214 108.118 108.800 -1.494 0.000 2.320 110 G HA2 0.149 4.064 3.960 -0.075 0.000 0.274 110 G HA3 0.149 4.064 3.960 -0.075 0.000 0.274 110 G C -0.938 173.712 174.900 -0.416 0.000 1.324 110 G CA -0.079 44.539 45.100 -0.803 0.000 0.957 110 G HN -0.027 nan 8.290 nan 0.000 0.481 111 T N -3.052 111.461 114.554 -0.069 0.000 2.901 111 T HA 0.827 5.132 4.350 -0.075 0.000 0.293 111 T C -1.191 173.539 174.700 0.051 0.000 1.084 111 T CA -0.248 61.896 62.100 0.074 0.000 1.008 111 T CB 1.967 70.933 68.868 0.163 0.000 1.170 111 T HN 2.039 nan 8.240 nan 0.000 0.509 112 V N 1.714 121.688 119.914 0.099 0.000 2.760 112 V HA 0.545 4.620 4.120 -0.075 0.000 0.309 112 V C -1.507 174.640 176.094 0.088 0.000 1.077 112 V CA -0.979 61.333 62.300 0.020 0.000 0.910 112 V CB 2.074 33.825 31.823 -0.121 0.000 1.008 112 V HN 1.008 nan 8.190 nan 0.000 0.424 113 N N 3.874 122.595 118.700 0.035 0.000 2.455 113 N HA 0.571 5.265 4.740 -0.075 0.000 0.280 113 N C -0.754 174.764 175.510 0.014 0.000 1.055 113 N CA -0.047 53.047 53.050 0.073 0.000 0.961 113 N CB 1.722 40.234 38.487 0.043 0.000 1.121 113 N HN 0.658 nan 8.380 nan 0.000 0.476 114 S N 0.716 116.481 115.700 0.108 0.000 2.535 114 S HA 0.197 4.622 4.470 -0.075 0.000 0.272 114 S C -1.445 173.267 174.600 0.187 0.000 1.149 114 S CA -0.660 57.561 58.200 0.035 0.000 0.888 114 S CB 0.579 63.648 63.200 -0.219 0.000 1.110 114 S HN 0.597 nan 8.310 nan 0.000 0.463 115 D N 2.584 123.051 120.400 0.113 0.000 2.708 115 D HA -0.171 4.424 4.640 -0.075 0.000 0.236 115 D C 0.919 177.308 176.300 0.147 0.000 1.146 115 D CA 1.645 55.729 54.000 0.140 0.000 0.662 115 D CB -1.577 39.342 40.800 0.197 0.000 1.059 115 D HN 1.528 nan 8.370 nan 0.000 0.428 116 G N -1.239 107.624 108.800 0.106 0.000 2.175 116 G HA2 -0.180 3.735 3.960 -0.075 0.000 0.265 116 G HA3 -0.180 3.735 3.960 -0.075 0.000 0.265 116 G C 0.610 175.562 174.900 0.086 0.000 0.979 116 G CA 0.866 46.015 45.100 0.081 0.000 0.663 116 G HN 0.976 nan 8.290 nan 0.000 0.533 117 G N -2.031 106.849 108.800 0.133 0.000 2.685 117 G HA2 0.746 4.661 3.960 -0.075 0.000 0.298 117 G HA3 0.746 4.661 3.960 -0.075 0.000 0.298 117 G C -0.750 174.208 174.900 0.097 0.000 1.277 117 G CA 0.258 45.396 45.100 0.062 0.000 0.986 117 G HN 0.605 nan 8.290 nan 0.000 0.487 118 T N 0.284 114.838 114.554 -0.001 0.000 2.824 118 T HA 0.538 4.842 4.350 -0.075 0.000 0.282 118 T C -1.458 173.267 174.700 0.042 0.000 0.993 118 T CA -0.017 62.142 62.100 0.099 0.000 0.967 118 T CB 0.990 69.909 68.868 0.086 0.000 0.960 118 T HN 0.334 nan 8.240 nan 0.000 0.441 119 Y N 1.019 121.431 120.300 0.187 0.000 2.393 119 Y HA 0.373 4.877 4.550 -0.076 0.000 0.341 119 Y C 0.303 176.347 175.900 0.241 0.000 0.988 119 Y CA -1.300 56.957 58.100 0.263 0.000 1.078 119 Y CB 1.294 39.976 38.460 0.370 0.000 1.203 119 Y HN 0.507 nan 8.280 nan 0.000 0.453 120 D N 3.664 124.305 120.400 0.400 0.000 2.304 120 D HA 0.314 4.909 4.640 -0.075 0.000 0.250 120 D C -0.391 176.036 176.300 0.212 0.000 1.107 120 D CA 0.162 54.353 54.000 0.318 0.000 0.885 120 D CB 1.532 42.532 40.800 0.333 0.000 1.192 120 D HN 0.404 nan 8.370 nan 0.000 0.436 121 I N 2.541 123.058 120.570 -0.088 0.000 2.359 121 I HA 0.271 4.396 4.170 -0.075 0.000 0.294 121 I C -0.639 175.260 176.117 -0.363 0.000 0.987 121 I CA -0.621 60.663 61.300 -0.027 0.000 1.225 121 I CB 0.674 38.686 38.000 0.019 0.000 1.366 121 I HN 0.204 nan 8.210 nan 0.000 0.466 122 Y N 4.293 124.651 120.300 0.097 0.000 2.524 122 Y HA 0.548 5.053 4.550 -0.075 0.000 0.347 122 Y C -0.183 175.752 175.900 0.058 0.000 1.005 122 Y CA -0.958 57.170 58.100 0.047 0.000 1.025 122 Y CB 1.763 40.239 38.460 0.027 0.000 1.275 122 Y HN 0.424 nan 8.280 nan 0.000 0.460 123 R N 1.731 122.337 120.500 0.177 0.000 2.407 123 R HA 0.894 5.188 4.340 -0.075 0.000 0.303 123 R C -1.275 175.167 176.300 0.237 0.000 0.981 123 R CA -0.431 55.767 56.100 0.165 0.000 0.905 123 R CB 1.008 31.286 30.300 -0.036 0.000 1.099 123 R HN 0.873 nan 8.270 nan 0.000 0.459 124 A N 3.191 126.211 122.820 0.333 0.000 2.527 124 A HA 0.382 4.657 4.320 -0.075 0.000 0.293 124 A C -1.593 176.166 177.584 0.292 0.000 1.117 124 A CA -0.713 51.477 52.037 0.255 0.000 0.723 124 A CB 2.096 21.220 19.000 0.206 0.000 1.313 124 A HN 0.702 nan 8.150 nan 0.000 0.411 125 Q N 0.795 120.683 119.800 0.148 0.000 2.337 125 Q HA 0.526 4.820 4.340 -0.075 0.000 0.266 125 Q C -1.121 174.768 176.000 -0.184 0.000 1.023 125 Q CA -0.823 54.956 55.803 -0.039 0.000 0.829 125 Q CB 1.237 29.919 28.738 -0.092 0.000 1.306 125 Q HN 0.695 nan 8.270 nan 0.000 0.449 126 R N 1.983 122.213 120.500 -0.450 0.000 2.514 126 R HA 0.513 4.808 4.340 -0.075 0.000 0.301 126 R C -1.127 174.867 176.300 -0.510 0.000 0.962 126 R CA -0.686 55.120 56.100 -0.491 0.000 0.882 126 R CB 1.852 31.720 30.300 -0.720 0.000 1.143 126 R HN 0.407 nan 8.270 nan 0.000 0.452 127 V N 3.517 123.264 119.914 -0.279 0.000 2.384 127 V HA 0.132 4.207 4.120 -0.075 0.000 0.287 127 V C 0.532 176.558 176.094 -0.112 0.000 1.020 127 V CA -0.804 61.382 62.300 -0.190 0.000 0.850 127 V CB 1.174 32.924 31.823 -0.122 0.000 0.987 127 V HN 0.859 nan 8.190 nan 0.000 0.436 128 N N 3.164 121.818 118.700 -0.076 0.000 2.714 128 N HA -0.195 4.500 4.740 -0.075 0.000 0.253 128 N C -0.376 175.160 175.510 0.044 0.000 1.024 128 N CA 0.950 54.000 53.050 0.000 0.000 0.726 128 N CB -0.526 37.965 38.487 0.006 0.000 0.908 128 N HN 1.061 nan 8.380 nan 0.000 0.542 129 A N 0.230 123.095 122.820 0.075 0.000 2.330 129 A HA 0.822 5.096 4.320 -0.075 0.000 0.329 129 A C -2.467 175.267 177.584 0.251 0.000 1.135 129 A CA -1.479 50.653 52.037 0.157 0.000 0.817 129 A CB 1.086 20.158 19.000 0.121 0.000 1.269 129 A HN 0.199 nan 8.150 nan 0.000 0.469 130 P HA 0.242 nan 4.420 nan 0.000 0.268 130 P C -0.196 177.082 177.300 -0.036 0.000 1.205 130 P CA 0.304 63.406 63.100 0.002 0.000 0.771 130 P CB 0.975 32.544 31.700 -0.219 0.000 0.858 131 S N 1.490 117.030 115.700 -0.265 0.000 2.671 131 S HA 0.391 4.816 4.470 -0.075 0.000 0.277 131 S C 0.950 175.034 174.600 -0.861 0.000 1.165 131 S CA -0.802 56.947 58.200 -0.753 0.000 0.822 131 S CB 0.409 63.196 63.200 -0.688 0.000 1.150 131 S HN 0.390 nan 8.310 nan 0.000 0.479 132 I N -0.454 119.317 120.570 -1.330 0.000 3.083 132 I HA 0.178 4.303 4.170 -0.075 0.000 0.273 132 I C 1.387 177.218 176.117 -0.477 0.000 1.297 132 I CA 0.963 61.763 61.300 -0.834 0.000 1.452 132 I CB -0.662 36.780 38.000 -0.930 0.000 1.078 132 I HN 0.680 nan 8.210 nan 0.000 0.484 133 I N -1.232 119.078 120.570 -0.434 0.000 4.025 133 I HA 0.709 4.834 4.170 -0.075 0.000 0.336 133 I C 0.702 176.720 176.117 -0.166 0.000 1.390 133 I CA -0.055 61.099 61.300 -0.243 0.000 1.099 133 I CB -0.002 37.880 38.000 -0.196 0.000 1.049 133 I HN 0.245 nan 8.210 nan 0.000 0.394 134 G N 1.709 110.402 108.800 -0.178 0.000 2.525 134 G HA2 -0.200 3.714 3.960 -0.075 0.000 0.685 134 G HA3 -0.200 3.714 3.960 -0.075 0.000 0.685 134 G C -1.154 173.713 174.900 -0.055 0.000 1.290 134 G CA -0.812 44.234 45.100 -0.089 0.000 0.915 134 G HN 0.368 nan 8.290 nan 0.000 0.548 135 N N 0.598 119.302 118.700 0.007 0.000 2.412 135 N HA 0.518 5.213 4.740 -0.075 0.000 0.258 135 N C 0.479 176.034 175.510 0.075 0.000 1.236 135 N CA 1.512 54.597 53.050 0.058 0.000 0.882 135 N CB 1.124 39.650 38.487 0.065 0.000 1.066 135 N HN 1.472 nan 8.380 nan 0.000 0.465 136 A N 1.271 124.190 122.820 0.164 0.000 2.606 136 A HA 0.672 4.947 4.320 -0.075 0.000 0.293 136 A C -0.847 176.860 177.584 0.204 0.000 1.082 136 A CA -0.769 51.389 52.037 0.200 0.000 0.685 136 A CB 1.136 20.273 19.000 0.228 0.000 1.284 136 A HN 0.426 nan 8.150 nan 0.000 0.408 137 T N 1.895 116.498 114.554 0.081 0.000 2.771 137 T HA 0.698 5.003 4.350 -0.075 0.000 0.281 137 T C -0.839 173.812 174.700 -0.082 0.000 0.982 137 T CA 0.180 62.197 62.100 -0.139 0.000 0.978 137 T CB -0.266 68.515 68.868 -0.145 0.000 0.930 137 T HN 1.004 nan 8.240 nan 0.000 0.447 138 F N 0.374 120.223 119.950 -0.170 0.000 2.741 138 F HA 0.687 5.168 4.527 -0.076 0.000 0.313 138 F C -1.843 173.799 175.800 -0.264 0.000 1.153 138 F CA -1.920 55.955 58.000 -0.209 0.000 0.931 138 F CB 0.733 39.701 39.000 -0.052 0.000 1.335 138 F HN 0.292 nan 8.300 nan 0.000 0.460 139 Y N 1.223 121.628 120.300 0.175 0.000 2.320 139 Y HA 0.540 5.045 4.550 -0.076 0.000 0.324 139 Y C 0.003 175.947 175.900 0.072 0.000 1.190 139 Y CA -0.517 57.639 58.100 0.093 0.000 1.215 139 Y CB 1.153 39.685 38.460 0.119 0.000 1.221 139 Y HN 0.508 nan 8.280 nan 0.000 0.486 140 Q N 1.668 121.616 119.800 0.247 0.000 2.309 140 Q HA 0.403 4.698 4.340 -0.075 0.000 0.264 140 Q C -1.642 174.424 176.000 0.109 0.000 1.008 140 Q CA -1.005 54.799 55.803 0.002 0.000 0.853 140 Q CB 1.841 30.596 28.738 0.029 0.000 1.314 140 Q HN 0.476 nan 8.270 nan 0.000 0.448 141 Y N 0.629 120.685 120.300 -0.407 0.000 2.331 141 Y HA 0.360 4.865 4.550 -0.075 0.000 0.338 141 Y C -0.835 174.684 175.900 -0.635 0.000 0.992 141 Y CA -1.637 56.067 58.100 -0.662 0.000 1.121 141 Y CB 0.601 38.318 38.460 -1.239 0.000 1.184 141 Y HN 0.546 nan 8.280 nan 0.000 0.469 142 W N 1.014 122.222 121.300 -0.152 0.000 2.656 142 W HA 0.627 5.241 4.660 -0.076 0.000 0.327 142 W C -0.453 176.290 176.519 0.373 0.000 1.041 142 W CA -0.518 56.906 57.345 0.132 0.000 1.229 142 W CB 2.064 31.596 29.460 0.121 0.000 1.397 142 W HN 0.235 nan 8.180 nan 0.000 0.479 143 S N 2.044 118.241 115.700 0.829 0.000 2.456 143 S HA 0.644 5.069 4.470 -0.075 0.000 0.316 143 S C -0.898 174.148 174.600 0.743 0.000 1.089 143 S CA -0.669 58.000 58.200 0.783 0.000 1.101 143 S CB 1.051 64.627 63.200 0.628 0.000 0.995 143 S HN 0.201 nan 8.310 nan 0.000 0.468 144 V N 4.484 124.817 119.914 0.699 0.000 2.376 144 V HA 0.415 4.490 4.120 -0.075 0.000 0.287 144 V C 0.435 176.780 176.094 0.419 0.000 1.015 144 V CA -0.904 61.702 62.300 0.510 0.000 0.834 144 V CB 1.262 33.224 31.823 0.233 0.000 1.001 144 V HN 0.775 nan 8.190 nan 0.000 0.428 145 R N 2.551 123.235 120.500 0.306 0.000 2.638 145 R HA 0.027 4.322 4.340 -0.075 0.000 0.268 145 R C 1.190 177.587 176.300 0.161 0.000 1.006 145 R CA 0.368 56.365 56.100 -0.171 0.000 1.088 145 R CB 0.505 30.666 30.300 -0.231 0.000 0.950 145 R HN 0.740 nan 8.270 nan 0.000 0.419 146 Q N 0.498 120.332 119.800 0.056 0.000 2.230 146 Q HA 0.005 4.300 4.340 -0.075 0.000 0.202 146 Q C -0.161 175.969 176.000 0.217 0.000 0.963 146 Q CA 0.818 56.716 55.803 0.159 0.000 0.866 146 Q CB 0.474 29.267 28.738 0.092 0.000 0.931 146 Q HN 0.445 nan 8.270 nan 0.000 0.452 147 S N 0.038 115.817 115.700 0.131 0.000 2.526 147 S HA 0.364 4.789 4.470 -0.075 0.000 0.293 147 S C -0.835 173.770 174.600 0.009 0.000 1.092 147 S CA -0.834 57.413 58.200 0.078 0.000 0.980 147 S CB 1.966 65.183 63.200 0.029 0.000 1.048 147 S HN 0.027 nan 8.310 nan 0.000 0.483 148 K N 1.912 122.223 120.400 -0.148 0.000 2.270 148 K HA 0.476 4.751 4.320 -0.075 0.000 0.276 148 K C 0.173 176.732 176.600 -0.068 0.000 1.023 148 K CA -0.335 55.801 56.287 -0.251 0.000 0.955 148 K CB 0.607 32.816 32.500 -0.484 0.000 0.975 148 K HN 0.680 nan 8.250 nan 0.000 0.471 149 R N -0.980 119.532 120.500 0.020 0.000 2.710 149 R HA 0.480 4.775 4.340 -0.075 0.000 0.270 149 R C -1.628 174.773 176.300 0.169 0.000 1.021 149 R CA -0.997 55.150 56.100 0.078 0.000 0.889 149 R CB 1.110 31.460 30.300 0.083 0.000 1.243 149 R HN 0.233 nan 8.270 nan 0.000 0.464 150 V N 1.350 121.363 119.914 0.164 0.000 2.327 150 V HA 0.764 4.839 4.120 -0.075 0.000 0.272 150 V C -0.165 175.985 176.094 0.094 0.000 1.019 150 V CA 0.240 62.693 62.300 0.256 0.000 0.814 150 V CB 0.746 32.724 31.823 0.258 0.000 1.040 150 V HN 1.128 nan 8.190 nan 0.000 0.440 151 G N 2.409 111.130 108.800 -0.132 0.000 2.801 151 G HA2 0.560 4.475 3.960 -0.075 0.000 0.648 151 G HA3 0.560 4.475 3.960 -0.075 0.000 0.648 151 G C -0.348 174.249 174.900 -0.504 0.000 1.415 151 G CA 0.193 44.907 45.100 -0.644 0.000 0.887 151 G HN 1.568 nan 8.290 nan 0.000 0.627 152 G N -0.601 107.803 108.800 -0.660 0.000 2.350 152 G HA2 0.664 4.579 3.960 -0.075 0.000 0.276 152 G HA3 0.664 4.579 3.960 -0.075 0.000 0.276 152 G C -0.574 174.269 174.900 -0.095 0.000 1.313 152 G CA 0.487 45.453 45.100 -0.224 0.000 0.903 152 G HN 1.453 nan 8.290 nan 0.000 0.490 153 T N 0.468 115.061 114.554 0.066 0.000 2.895 153 T HA 0.685 4.990 4.350 -0.075 0.000 0.283 153 T C -0.173 174.648 174.700 0.202 0.000 1.014 153 T CA -0.150 62.034 62.100 0.140 0.000 1.037 153 T CB 1.312 70.233 68.868 0.088 0.000 1.006 153 T HN 0.491 nan 8.240 nan 0.000 0.468 154 I N 2.437 123.129 120.570 0.203 0.000 2.382 154 I HA 0.222 4.347 4.170 -0.075 0.000 0.285 154 I C 0.190 176.327 176.117 0.033 0.000 1.007 154 I CA -0.592 60.794 61.300 0.145 0.000 1.142 154 I CB 1.618 39.701 38.000 0.137 0.000 1.289 154 I HN 0.542 nan 8.210 nan 0.000 0.453 155 T N 3.802 118.356 114.554 -0.000 0.000 3.176 155 T HA 0.038 4.343 4.350 -0.075 0.000 0.301 155 T C 1.587 176.169 174.700 -0.197 0.000 1.115 155 T CA -0.203 61.839 62.100 -0.096 0.000 1.027 155 T CB 0.058 68.872 68.868 -0.090 0.000 1.063 155 T HN 0.800 nan 8.240 nan 0.000 0.669 156 T N 0.429 114.795 114.554 -0.314 0.000 2.759 156 T HA -0.103 4.202 4.350 -0.075 0.000 0.269 156 T C 2.440 176.584 174.700 -0.926 0.000 1.042 156 T CA 1.288 62.996 62.100 -0.653 0.000 1.140 156 T CB -0.630 67.765 68.868 -0.789 0.000 0.864 156 T HN 0.530 nan 8.240 nan 0.000 0.455 157 G N 1.814 110.259 108.800 -0.592 0.000 2.442 157 G HA2 -0.256 3.659 3.960 -0.075 0.000 0.219 157 G HA3 -0.256 3.659 3.960 -0.075 0.000 0.219 157 G C 1.707 176.399 174.900 -0.346 0.000 1.141 157 G CA 0.809 45.667 45.100 -0.404 0.000 0.763 157 G HN 0.498 nan 8.290 nan 0.000 0.554 158 N N 0.387 118.865 118.700 -0.370 0.000 2.120 158 N HA -0.077 4.618 4.740 -0.075 0.000 0.188 158 N C 1.901 177.082 175.510 -0.549 0.000 1.024 158 N CA 1.020 53.831 53.050 -0.398 0.000 0.852 158 N CB -0.532 37.702 38.487 -0.421 0.000 1.003 158 N HN 0.439 nan 8.380 nan 0.000 0.424 159 H N -0.248 118.450 119.070 -0.619 0.000 2.299 159 H HA -0.040 4.471 4.556 -0.074 0.000 0.302 159 H C 1.772 176.487 175.328 -1.020 0.000 1.078 159 H CA 0.974 56.448 56.048 -0.956 0.000 1.323 159 H CB -0.404 28.652 29.762 -1.177 0.000 1.381 159 H HN 0.168 nan 8.280 nan 0.000 0.498 160 F N 1.796 121.319 119.950 -0.712 0.000 2.126 160 F HA -0.162 4.320 4.527 -0.076 0.000 0.299 160 F C 2.241 177.915 175.800 -0.209 0.000 1.096 160 F CA 0.744 58.504 58.000 -0.401 0.000 1.255 160 F CB -0.869 38.003 39.000 -0.214 0.000 0.997 160 F HN 0.112 nan 8.300 nan 0.000 0.479 161 D N 0.039 120.418 120.400 -0.036 0.000 2.117 161 D HA -0.109 4.486 4.640 -0.075 0.000 0.197 161 D C 2.399 178.660 176.300 -0.065 0.000 0.987 161 D CA 1.502 55.474 54.000 -0.047 0.000 0.829 161 D CB -0.645 40.105 40.800 -0.083 0.000 0.961 161 D HN 0.198 nan 8.370 nan 0.000 0.460 162 A N 0.824 123.557 122.820 -0.144 0.000 1.902 162 A HA -0.174 4.100 4.320 -0.075 0.000 0.217 162 A C 2.040 179.652 177.584 0.047 0.000 1.181 162 A CA 1.080 53.061 52.037 -0.092 0.000 0.623 162 A CB -1.016 17.893 19.000 -0.153 0.000 0.818 162 A HN 0.222 nan 8.150 nan 0.000 0.443 163 W N -0.315 120.951 121.300 -0.057 0.000 2.335 163 W HA -0.094 4.520 4.660 -0.077 0.000 0.311 163 W C 2.848 179.254 176.519 -0.189 0.000 1.213 163 W CA 0.825 58.086 57.345 -0.141 0.000 1.274 163 W CB -1.372 28.017 29.460 -0.118 0.000 1.148 163 W HN 0.439 nan 8.180 nan 0.000 0.498 164 A N 0.549 123.435 122.820 0.110 0.000 1.940 164 A HA -0.227 4.048 4.320 -0.075 0.000 0.219 164 A C 2.186 179.756 177.584 -0.024 0.000 1.176 164 A CA 2.849 54.895 52.037 0.014 0.000 0.631 164 A CB -1.227 17.784 19.000 0.018 0.000 0.814 164 A HN 0.280 nan 8.150 nan 0.000 0.446 165 S N -0.303 115.385 115.700 -0.020 0.000 2.474 165 S HA -0.011 4.414 4.470 -0.075 0.000 0.235 165 S C 1.111 175.676 174.600 -0.058 0.000 0.997 165 S CA 1.156 59.333 58.200 -0.039 0.000 0.949 165 S CB -0.655 62.521 63.200 -0.040 0.000 0.766 165 S HN 1.121 nan 8.310 nan 0.000 0.517 166 V N -2.957 116.914 119.914 -0.071 0.000 3.006 166 V HA 0.775 4.849 4.120 -0.075 0.000 0.357 166 V C 1.198 177.201 176.094 -0.152 0.000 1.377 166 V CA -0.168 62.065 62.300 -0.112 0.000 1.198 166 V CB -0.798 30.944 31.823 -0.136 0.000 1.216 166 V HN 0.646 nan 8.190 nan 0.000 0.520 167 G N 1.186 109.904 108.800 -0.136 0.000 2.179 167 G HA2 -0.235 3.680 3.960 -0.075 0.000 0.260 167 G HA3 -0.235 3.680 3.960 -0.075 0.000 0.260 167 G C 0.022 174.776 174.900 -0.243 0.000 0.977 167 G CA 0.315 45.322 45.100 -0.155 0.000 0.641 167 G HN 0.619 nan 8.290 nan 0.000 0.533 168 L N 1.522 122.523 121.223 -0.370 0.000 2.389 168 L HA 0.331 4.626 4.340 -0.075 0.000 0.265 168 L C 0.218 176.844 176.870 -0.407 0.000 1.167 168 L CA -0.440 53.910 54.840 -0.818 0.000 1.045 168 L CB -0.165 41.014 42.059 -1.466 0.000 1.351 168 L HN 0.162 nan 8.230 nan 0.000 0.419 169 N N 2.363 121.009 118.700 -0.092 0.000 2.456 169 N HA 0.530 5.225 4.740 -0.075 0.000 0.288 169 N C -0.587 175.026 175.510 0.171 0.000 1.059 169 N CA -0.606 52.472 53.050 0.048 0.000 0.946 169 N CB 1.684 40.171 38.487 0.001 0.000 1.150 169 N HN 0.328 nan 8.380 nan 0.000 0.479 170 L N 0.818 122.062 121.223 0.036 0.000 2.421 170 L HA 0.480 4.775 4.340 -0.075 0.000 0.263 170 L C 1.432 178.198 176.870 -0.174 0.000 1.122 170 L CA -0.470 54.294 54.840 -0.127 0.000 0.804 170 L CB 0.701 42.513 42.059 -0.411 0.000 1.150 170 L HN 0.606 nan 8.230 nan 0.000 0.457 171 G N 0.080 108.742 108.800 -0.230 0.000 2.574 171 G HA2 0.281 4.195 3.960 -0.075 0.000 0.248 171 G HA3 0.281 4.195 3.960 -0.075 0.000 0.248 171 G C -0.533 174.219 174.900 -0.246 0.000 1.422 171 G CA -0.425 44.564 45.100 -0.185 0.000 1.051 171 G HN 0.476 nan 8.290 nan 0.000 0.560 172 T N 1.365 115.822 114.554 -0.161 0.000 2.834 172 T HA 0.175 4.480 4.350 -0.075 0.000 0.298 172 T C 0.045 174.669 174.700 -0.126 0.000 0.966 172 T CA 0.072 62.101 62.100 -0.119 0.000 1.141 172 T CB -0.019 68.813 68.868 -0.059 0.000 0.905 172 T HN 0.284 nan 8.240 nan 0.000 0.535 173 H N 3.997 123.036 119.070 -0.052 0.000 2.964 173 H HA 0.100 4.611 4.556 -0.075 0.000 0.328 173 H C 0.761 176.073 175.328 -0.026 0.000 1.030 173 H CA 0.439 56.469 56.048 -0.030 0.000 1.445 173 H CB 0.607 30.366 29.762 -0.005 0.000 1.449 173 H HN 0.561 nan 8.280 nan 0.000 0.581 174 N N 1.860 120.621 118.700 0.102 0.000 2.948 174 N HA -0.000 4.695 4.740 -0.075 0.000 0.323 174 N C -0.318 175.227 175.510 0.059 0.000 1.374 174 N CA -0.497 52.570 53.050 0.028 0.000 0.765 174 N CB 0.812 39.258 38.487 -0.068 0.000 1.152 174 N HN 0.448 nan 8.380 nan 0.000 0.528 175 Y N 0.660 120.951 120.300 -0.015 0.000 2.385 175 Y HA 0.307 4.813 4.550 -0.072 0.000 0.346 175 Y C -0.113 175.854 175.900 0.111 0.000 1.270 175 Y CA -0.447 57.641 58.100 -0.019 0.000 1.472 175 Y CB 0.254 38.662 38.460 -0.087 0.000 1.354 175 Y HN 0.335 nan 8.280 nan 0.000 0.611 176 Q N 4.152 124.230 119.800 0.464 0.000 2.406 176 Q HA 0.523 4.818 4.340 -0.075 0.000 0.244 176 Q C -1.897 174.461 176.000 0.596 0.000 0.884 176 Q CA -0.556 55.492 55.803 0.408 0.000 0.813 176 Q CB 1.220 30.190 28.738 0.387 0.000 1.368 176 Q HN 0.911 nan 8.270 nan 0.000 0.439 177 I N -0.045 120.826 120.570 0.502 0.000 2.828 177 I HA 0.595 4.720 4.170 -0.075 0.000 0.302 177 I C -0.983 175.345 176.117 0.352 0.000 1.101 177 I CA -1.446 60.128 61.300 0.457 0.000 1.031 177 I CB 2.116 40.361 38.000 0.409 0.000 1.231 177 I HN 0.602 nan 8.210 nan 0.000 0.427 178 M N 4.536 124.321 119.600 0.308 0.000 2.201 178 M HA 0.599 5.034 4.480 -0.075 0.000 0.345 178 M C -0.348 176.085 176.300 0.221 0.000 1.352 178 M CA -0.076 55.352 55.300 0.214 0.000 1.218 178 M CB -0.014 32.699 32.600 0.188 0.000 1.512 178 M HN 0.785 nan 8.290 nan 0.000 0.447 179 A N 3.454 126.355 122.820 0.135 0.000 2.312 179 A HA 0.817 5.092 4.320 -0.075 0.000 0.328 179 A C -0.305 177.299 177.584 0.033 0.000 1.158 179 A CA -0.602 51.464 52.037 0.047 0.000 0.821 179 A CB 0.702 19.619 19.000 -0.138 0.000 1.170 179 A HN 0.681 nan 8.150 nan 0.000 0.490 180 T N 1.564 116.122 114.554 0.007 0.000 2.794 180 T HA 0.529 4.834 4.350 -0.075 0.000 0.280 180 T C -0.444 173.859 174.700 -0.662 0.000 0.987 180 T CA -0.259 61.790 62.100 -0.084 0.000 0.993 180 T CB 1.073 70.135 68.868 0.323 0.000 0.939 180 T HN 0.724 nan 8.240 nan 0.000 0.449 181 E N 1.478 121.359 120.200 -0.530 0.000 2.266 181 E HA 0.655 4.959 4.350 -0.075 0.000 0.268 181 E C -0.739 175.466 176.600 -0.659 0.000 0.879 181 E CA -0.873 55.085 56.400 -0.737 0.000 0.762 181 E CB 1.472 31.018 29.700 -0.257 0.000 1.199 181 E HN 0.771 nan 8.360 nan 0.000 0.422 182 G N 2.303 110.629 108.800 -0.791 0.000 2.591 182 G HA2 0.454 4.369 3.960 -0.075 0.000 0.306 182 G HA3 0.454 4.369 3.960 -0.075 0.000 0.306 182 G C -2.146 172.778 174.900 0.041 0.000 1.334 182 G CA -0.506 44.391 45.100 -0.338 0.000 0.981 182 G HN 0.429 nan 8.290 nan 0.000 0.491 183 Y N 1.048 121.383 120.300 0.058 0.000 2.322 183 Y HA 0.366 4.871 4.550 -0.075 0.000 0.324 183 Y C 0.542 176.562 175.900 0.200 0.000 1.027 183 Y CA -0.480 57.690 58.100 0.116 0.000 1.179 183 Y CB 1.362 39.856 38.460 0.057 0.000 1.136 183 Y HN 0.785 nan 8.280 nan 0.000 0.449 184 Q N 3.120 122.718 119.800 -0.336 0.000 2.443 184 Q HA -0.215 4.080 4.340 -0.075 0.000 0.337 184 Q C -0.562 175.488 176.000 0.083 0.000 1.401 184 Q CA 1.331 57.012 55.803 -0.203 0.000 0.943 184 Q CB -1.305 27.185 28.738 -0.414 0.000 1.177 184 Q HN 0.712 nan 8.270 nan 0.000 0.394 185 S N -2.536 113.304 115.700 0.234 0.000 2.672 185 S HA 0.818 5.243 4.470 -0.075 0.000 0.271 185 S C -0.664 174.148 174.600 0.353 0.000 1.171 185 S CA -0.696 57.691 58.200 0.313 0.000 0.817 185 S CB 2.528 65.991 63.200 0.439 0.000 1.150 185 S HN 0.093 nan 8.310 nan 0.000 0.478 186 S N -1.042 114.712 115.700 0.089 0.000 2.599 186 S HA 1.034 5.459 4.470 -0.075 0.000 0.294 186 S C 0.056 174.150 174.600 -0.843 0.000 1.094 186 S CA -0.182 57.817 58.200 -0.336 0.000 0.931 186 S CB 1.404 64.475 63.200 -0.215 0.000 1.093 186 S HN 1.675 nan 8.310 nan 0.000 0.488 187 G N 0.625 108.479 108.800 -1.577 0.000 2.317 187 G HA2 0.535 4.450 3.960 -0.075 0.000 0.293 187 G HA3 0.535 4.450 3.960 -0.075 0.000 0.293 187 G C -1.438 172.529 174.900 -1.555 0.000 1.287 187 G CA -0.037 44.117 45.100 -1.576 0.000 0.850 187 G HN 1.332 nan 8.290 nan 0.000 0.515 188 S N -1.602 113.544 115.700 -0.923 0.000 2.596 188 S HA 0.932 5.357 4.470 -0.075 0.000 0.270 188 S C -0.537 174.183 174.600 0.200 0.000 1.155 188 S CA 0.385 58.459 58.200 -0.211 0.000 0.827 188 S CB 1.591 64.689 63.200 -0.169 0.000 1.130 188 S HN 2.467 nan 8.310 nan 0.000 0.467 189 S N 0.019 115.931 115.700 0.354 0.000 2.570 189 S HA 0.757 5.182 4.470 -0.075 0.000 0.270 189 S C -2.298 172.365 174.600 0.104 0.000 1.149 189 S CA -0.606 57.795 58.200 0.335 0.000 0.837 189 S CB 2.090 65.641 63.200 0.586 0.000 1.124 189 S HN 0.897 nan 8.310 nan 0.000 0.465 190 D N 1.212 121.613 120.400 0.002 0.000 2.375 190 D HA 0.401 4.996 4.640 -0.075 0.000 0.241 190 D C -1.390 174.805 176.300 -0.174 0.000 1.361 190 D CA -0.286 53.633 54.000 -0.137 0.000 0.995 190 D CB 0.826 41.584 40.800 -0.069 0.000 1.312 190 D HN 0.560 nan 8.370 nan 0.000 0.576 191 I N 2.635 122.942 120.570 -0.438 0.000 2.436 191 I HA 0.299 4.423 4.170 -0.075 0.000 0.289 191 I C 0.120 176.081 176.117 -0.260 0.000 1.010 191 I CA -0.431 60.676 61.300 -0.321 0.000 1.098 191 I CB 1.757 39.529 38.000 -0.381 0.000 1.266 191 I HN 0.190 nan 8.210 nan 0.000 0.434 192 T N 5.718 120.241 114.554 -0.052 0.000 2.758 192 T HA 0.537 4.842 4.350 -0.075 0.000 0.285 192 T C 0.201 174.938 174.700 0.061 0.000 0.981 192 T CA -0.360 61.719 62.100 -0.034 0.000 0.965 192 T CB 1.718 70.572 68.868 -0.024 0.000 0.927 192 T HN 0.223 nan 8.240 nan 0.000 0.448 193 V N 2.934 122.839 119.914 -0.014 0.000 2.716 193 V HA 0.458 4.533 4.120 -0.075 0.000 0.304 193 V C 0.902 177.065 176.094 0.116 0.000 1.053 193 V CA -0.681 61.673 62.300 0.090 0.000 0.984 193 V CB 1.559 33.407 31.823 0.042 0.000 1.021 193 V HN 1.128 nan 8.190 nan 0.000 0.467 194 S N 0.000 115.920 115.700 0.367 0.000 2.498 194 S HA 0.000 4.425 4.470 -0.075 0.000 0.327 194 S CA 0.000 58.453 58.200 0.422 0.000 1.107 194 S CB 0.000 63.571 63.200 0.617 0.000 0.593 194 S HN 0.000 nan 8.310 nan 0.000 0.517