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 1u5k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRSRTANRSG IVIRRRVTPA GDIIVTLLTP QGKLKAIARG XXXXPLSSSL DATA SEQUENCE NLFHHVGVQV YQGPHNDLAS VKQAVLEGAL PTLAEPERYA FAHLMAEFAD DATA SEQUENCE ALFQXGEFSE QAFDLFAASL RGVAHQPDPE WVALVMSYKL LGLAGVIPQT DATA SEQUENCE ARCARCGAPD PEHPDPLGGQ LLCSKCAALP PYPPAVLDFL RHAVRRTVRA DATA SEQUENCE SFEQPVPSAD RPALWRALEK FVTVQVGGVH SWRQLVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 R N 0.797 121.265 120.500 -0.053 0.000 2.586 2 R HA 0.321 4.672 4.340 0.018 0.000 0.336 2 R C -0.447 175.822 176.300 -0.052 0.000 1.060 2 R CA -0.030 56.041 56.100 -0.048 0.000 1.079 2 R CB 0.730 31.009 30.300 -0.036 0.000 1.317 2 R HN 0.677 nan 8.270 nan 0.000 0.568 3 S N -2.091 113.569 115.700 -0.067 0.000 2.656 3 S HA 0.415 4.896 4.470 0.018 0.000 0.273 3 S C 0.392 174.919 174.600 -0.122 0.000 1.168 3 S CA -1.125 57.030 58.200 -0.074 0.000 0.817 3 S CB 1.956 65.126 63.200 -0.050 0.000 1.146 3 S HN -0.069 nan 8.310 nan 0.000 0.475 4 R N 0.305 120.719 120.500 -0.143 0.000 2.055 4 R HA 0.180 4.530 4.340 0.018 0.000 0.226 4 R C 0.200 176.335 176.300 -0.275 0.000 1.135 4 R CA 1.120 57.047 56.100 -0.290 0.000 0.959 4 R CB -0.686 29.466 30.300 -0.246 0.000 0.854 4 R HN 0.699 nan 8.270 nan 0.000 0.431 5 T N 0.602 115.115 114.554 -0.068 0.000 2.895 5 T HA 0.655 5.016 4.350 0.018 0.000 0.283 5 T C -0.721 173.980 174.700 0.001 0.000 1.014 5 T CA -0.485 61.632 62.100 0.029 0.000 1.037 5 T CB 1.921 70.865 68.868 0.128 0.000 1.006 5 T HN 0.318 nan 8.240 nan 0.000 0.468 6 A N 2.802 125.628 122.820 0.010 0.000 2.577 6 A HA 0.652 4.983 4.320 0.018 0.000 0.297 6 A C -1.376 176.213 177.584 0.007 0.000 1.060 6 A CA -0.960 51.075 52.037 -0.002 0.000 0.697 6 A CB 1.127 20.113 19.000 -0.023 0.000 1.281 6 A HN 0.613 nan 8.150 nan 0.000 0.402 7 N N 1.682 120.385 118.700 0.004 0.000 2.426 7 N HA 0.663 5.414 4.740 0.018 0.000 0.275 7 N C -0.561 174.947 175.510 -0.004 0.000 1.019 7 N CA -0.293 52.761 53.050 0.007 0.000 0.941 7 N CB 1.092 39.586 38.487 0.010 0.000 1.123 7 N HN 0.568 nan 8.380 nan 0.000 0.486 8 R N 0.278 120.777 120.500 -0.002 0.000 2.771 8 R HA 0.584 4.935 4.340 0.018 0.000 0.274 8 R C -0.907 175.391 176.300 -0.003 0.000 0.987 8 R CA -0.738 55.351 56.100 -0.019 0.000 0.908 8 R CB 1.864 32.144 30.300 -0.032 0.000 1.213 8 R HN 0.465 nan 8.270 nan 0.000 0.468 9 S N -0.339 115.346 115.700 -0.026 0.000 2.575 9 S HA 0.837 5.318 4.470 0.018 0.000 0.278 9 S C -0.709 173.836 174.600 -0.091 0.000 1.139 9 S CA -0.033 58.188 58.200 0.035 0.000 0.954 9 S CB 1.493 64.760 63.200 0.112 0.000 1.054 9 S HN 0.877 nan 8.310 nan 0.000 0.483 10 G N 2.899 111.648 108.800 -0.085 0.000 2.428 10 G HA2 0.458 4.428 3.960 0.018 0.000 0.305 10 G HA3 0.458 4.428 3.960 0.018 0.000 0.305 10 G C -1.945 172.870 174.900 -0.143 0.000 1.260 10 G CA -0.657 44.294 45.100 -0.249 0.000 0.853 10 G HN 0.735 nan 8.290 nan 0.000 0.480 11 I N 0.984 121.601 120.570 0.078 0.000 2.378 11 I HA 0.350 4.531 4.170 0.018 0.000 0.291 11 I C 0.116 176.321 176.117 0.146 0.000 0.992 11 I CA -0.978 60.421 61.300 0.166 0.000 1.154 11 I CB 2.042 40.246 38.000 0.340 0.000 1.315 11 I HN 0.143 nan 8.210 nan 0.000 0.448 12 V N 7.163 127.154 119.914 0.128 0.000 2.450 12 V HA -0.026 4.104 4.120 0.018 0.000 0.281 12 V C 1.218 177.351 176.094 0.064 0.000 1.019 12 V CA 0.415 62.744 62.300 0.049 0.000 1.062 12 V CB 0.331 32.150 31.823 -0.007 0.000 0.979 12 V HN 0.719 nan 8.190 nan 0.000 0.477 13 I N 2.070 122.660 120.570 0.034 0.000 4.057 13 I HA 0.468 4.649 4.170 0.018 0.000 0.334 13 I C 0.769 176.900 176.117 0.023 0.000 1.308 13 I CA 0.183 61.535 61.300 0.087 0.000 1.125 13 I CB 0.176 38.205 38.000 0.048 0.000 1.034 13 I HN 0.547 nan 8.210 nan 0.000 0.401 14 R N 1.575 122.050 120.500 -0.042 0.000 2.594 14 R HA 0.561 4.912 4.340 0.018 0.000 0.265 14 R C -1.544 174.714 176.300 -0.070 0.000 1.070 14 R CA -0.682 55.394 56.100 -0.041 0.000 0.909 14 R CB 2.033 32.334 30.300 0.002 0.000 1.243 14 R HN 0.258 nan 8.270 nan 0.000 0.455 15 R N 2.888 123.340 120.500 -0.080 0.000 2.522 15 R HA 0.390 4.741 4.340 0.018 0.000 0.283 15 R C -1.755 174.512 176.300 -0.055 0.000 1.074 15 R CA -0.733 55.320 56.100 -0.079 0.000 0.925 15 R CB 1.799 32.025 30.300 -0.124 0.000 1.205 15 R HN 0.723 nan 8.270 nan 0.000 0.436 16 R N 3.639 124.116 120.500 -0.038 0.000 2.574 16 R HA 0.408 4.759 4.340 0.018 0.000 0.288 16 R C -1.750 174.537 176.300 -0.023 0.000 1.004 16 R CA -0.572 55.513 56.100 -0.025 0.000 0.895 16 R CB 2.148 32.440 30.300 -0.013 0.000 1.191 16 R HN 0.313 nan 8.270 nan 0.000 0.444 17 V N 3.658 123.559 119.914 -0.021 0.000 2.350 17 V HA 0.249 4.380 4.120 0.018 0.000 0.276 17 V C 0.493 176.580 176.094 -0.011 0.000 1.028 17 V CA -0.416 61.874 62.300 -0.016 0.000 0.860 17 V CB 1.545 33.357 31.823 -0.018 0.000 0.990 17 V HN 0.828 nan 8.190 nan 0.000 0.453 18 T N 7.043 121.592 114.554 -0.008 0.000 2.899 18 T HA 0.215 4.576 4.350 0.018 0.000 0.295 18 T C -1.282 173.416 174.700 -0.005 0.000 1.033 18 T CA -1.143 60.953 62.100 -0.005 0.000 1.084 18 T CB 1.323 70.189 68.868 -0.004 0.000 0.979 18 T HN 0.526 nan 8.240 nan 0.000 0.532 19 P HA -0.046 nan 4.420 nan 0.000 0.218 19 P C 0.836 178.134 177.300 -0.003 0.000 1.146 19 P CA 0.812 63.910 63.100 -0.004 0.000 0.813 19 P CB 0.035 31.733 31.700 -0.003 0.000 0.778 20 A N -1.286 121.533 122.820 -0.003 0.000 2.206 20 A HA 0.372 4.703 4.320 0.018 0.000 0.211 20 A C 1.740 179.323 177.584 -0.002 0.000 1.158 20 A CA 1.005 53.041 52.037 -0.002 0.000 0.761 20 A CB -1.148 17.851 19.000 -0.001 0.000 0.801 20 A HN 0.270 nan 8.150 nan 0.000 0.473 21 G N -0.706 108.092 108.800 -0.003 0.000 2.159 21 G HA2 -0.175 3.796 3.960 0.018 0.000 0.227 21 G HA3 -0.175 3.796 3.960 0.018 0.000 0.227 21 G C -0.469 174.429 174.900 -0.003 0.000 0.986 21 G CA 0.088 45.186 45.100 -0.003 0.000 0.651 21 G HN 0.456 nan 8.290 nan 0.000 0.523 22 D N 0.522 120.920 120.400 -0.002 0.000 2.308 22 D HA 0.456 5.107 4.640 0.018 0.000 0.251 22 D C 0.874 177.171 176.300 -0.005 0.000 1.127 22 D CA 0.024 54.023 54.000 -0.001 0.000 0.876 22 D CB 1.081 41.882 40.800 0.001 0.000 1.176 22 D HN 0.327 nan 8.370 nan 0.000 0.446 23 I N 3.029 123.596 120.570 -0.005 0.000 2.337 23 I HA 0.208 4.389 4.170 0.018 0.000 0.291 23 I C 0.351 176.462 176.117 -0.010 0.000 1.046 23 I CA -0.281 61.013 61.300 -0.011 0.000 1.324 23 I CB 0.491 38.484 38.000 -0.012 0.000 1.409 23 I HN 0.083 nan 8.210 nan 0.000 0.494 24 I N 7.626 128.188 120.570 -0.014 0.000 2.354 24 I HA 0.435 4.615 4.170 0.018 0.000 0.292 24 I C -0.269 175.835 176.117 -0.022 0.000 0.989 24 I CA -0.781 60.510 61.300 -0.014 0.000 1.188 24 I CB 1.580 39.574 38.000 -0.010 0.000 1.342 24 I HN 0.332 nan 8.210 nan 0.000 0.457 25 V N 1.540 121.440 119.914 -0.023 0.000 2.962 25 V HA 0.659 4.790 4.120 0.018 0.000 0.313 25 V C -0.331 175.742 176.094 -0.035 0.000 1.099 25 V CA -0.428 61.853 62.300 -0.032 0.000 0.971 25 V CB 1.812 33.617 31.823 -0.030 0.000 1.028 25 V HN 0.631 nan 8.190 nan 0.000 0.430 26 T N 4.660 119.187 114.554 -0.044 0.000 2.794 26 T HA 0.771 5.132 4.350 0.018 0.000 0.280 26 T C -0.691 173.966 174.700 -0.073 0.000 0.987 26 T CA -0.176 61.886 62.100 -0.063 0.000 0.993 26 T CB 1.203 70.029 68.868 -0.069 0.000 0.939 26 T HN 0.573 nan 8.240 nan 0.000 0.449 27 L N 3.202 124.370 121.223 -0.091 0.000 2.334 27 L HA 0.559 4.910 4.340 0.018 0.000 0.276 27 L C -0.540 176.220 176.870 -0.184 0.000 1.014 27 L CA -0.510 54.275 54.840 -0.092 0.000 0.815 27 L CB 1.495 43.516 42.059 -0.063 0.000 1.268 27 L HN 0.505 nan 8.230 nan 0.000 0.428 28 L N 2.499 123.598 121.223 -0.207 0.000 2.275 28 L HA 0.660 5.010 4.340 0.018 0.000 0.288 28 L C 0.232 177.073 176.870 -0.047 0.000 1.046 28 L CA -0.359 54.276 54.840 -0.342 0.000 0.805 28 L CB 1.307 42.987 42.059 -0.631 0.000 1.193 28 L HN 0.714 nan 8.230 nan 0.000 0.426 29 T N -0.833 113.646 114.554 -0.126 0.000 2.916 29 T HA 0.457 4.818 4.350 0.018 0.000 0.292 29 T C -2.322 172.208 174.700 -0.283 0.000 1.064 29 T CA -2.017 59.859 62.100 -0.373 0.000 1.011 29 T CB 2.165 70.890 68.868 -0.238 0.000 1.152 29 T HN 0.179 nan 8.240 nan 0.000 0.510 30 P HA -0.047 nan 4.420 nan 0.000 0.221 30 P C 0.919 178.184 177.300 -0.059 0.000 1.145 30 P CA 1.112 64.090 63.100 -0.203 0.000 0.795 30 P CB -0.014 31.558 31.700 -0.213 0.000 0.775 31 Q N -1.139 118.623 119.800 -0.063 0.000 2.280 31 Q HA 0.398 4.749 4.340 0.018 0.000 0.201 31 Q C 0.799 176.807 176.000 0.014 0.000 0.890 31 Q CA 0.141 55.930 55.803 -0.024 0.000 0.947 31 Q CB 0.427 29.140 28.738 -0.041 0.000 1.081 31 Q HN 0.147 nan 8.270 nan 0.000 0.502 32 G N 1.167 110.015 108.800 0.081 0.000 2.384 32 G HA2 -0.141 3.830 3.960 0.018 0.000 0.668 32 G HA3 -0.141 3.830 3.960 0.018 0.000 0.668 32 G C -1.383 173.484 174.900 -0.055 0.000 1.280 32 G CA -1.171 43.990 45.100 0.101 0.000 0.992 32 G HN 0.043 nan 8.290 nan 0.000 0.512 33 K N -0.681 119.637 120.400 -0.136 0.000 2.326 33 K HA 0.545 4.875 4.320 0.018 0.000 0.275 33 K C -0.492 176.032 176.600 -0.127 0.000 1.018 33 K CA -0.264 55.892 56.287 -0.219 0.000 0.962 33 K CB 1.087 33.465 32.500 -0.202 0.000 0.953 33 K HN 0.634 nan 8.250 nan 0.000 0.475 34 L N 3.357 124.504 121.223 -0.126 0.000 2.441 34 L HA 0.300 4.650 4.340 0.018 0.000 0.270 34 L C -1.426 175.401 176.870 -0.072 0.000 0.973 34 L CA -0.305 54.485 54.840 -0.084 0.000 0.842 34 L CB 1.322 43.337 42.059 -0.074 0.000 1.239 34 L HN 0.447 nan 8.230 nan 0.000 0.406 35 K N 4.508 124.874 120.400 -0.057 0.000 2.156 35 K HA 0.917 5.247 4.320 0.018 0.000 0.271 35 K C -0.731 175.851 176.600 -0.030 0.000 0.995 35 K CA -0.520 55.741 56.287 -0.044 0.000 0.890 35 K CB 1.878 34.355 32.500 -0.038 0.000 1.073 35 K HN 0.683 nan 8.250 nan 0.000 0.454 36 A N 2.739 125.546 122.820 -0.022 0.000 2.609 36 A HA 0.690 5.020 4.320 0.018 0.000 0.291 36 A C -1.723 175.859 177.584 -0.003 0.000 1.096 36 A CA -0.813 51.218 52.037 -0.009 0.000 0.684 36 A CB 1.344 20.340 19.000 -0.007 0.000 1.282 36 A HN 0.776 nan 8.150 nan 0.000 0.412 37 I N 0.418 120.993 120.570 0.007 0.000 2.533 37 I HA 0.701 4.882 4.170 0.018 0.000 0.290 37 I C -0.174 175.952 176.117 0.015 0.000 1.056 37 I CA -0.705 60.600 61.300 0.009 0.000 1.057 37 I CB 1.756 39.763 38.000 0.011 0.000 1.240 37 I HN 0.912 nan 8.210 nan 0.000 0.423 38 A N 7.857 130.684 122.820 0.010 0.000 2.256 38 A HA 0.559 4.889 4.320 0.018 0.000 0.317 38 A C -0.273 177.317 177.584 0.010 0.000 1.318 38 A CA -0.666 51.379 52.037 0.013 0.000 0.894 38 A CB 0.312 19.319 19.000 0.012 0.000 1.165 38 A HN 0.719 nan 8.150 nan 0.000 0.525 39 R N 2.314 122.821 120.500 0.012 0.000 2.291 39 R HA 0.422 4.772 4.340 0.018 0.000 0.333 39 R C 0.851 177.154 176.300 0.005 0.000 1.082 39 R CA 1.070 57.175 56.100 0.008 0.000 0.948 39 R CB 0.222 30.528 30.300 0.010 0.000 1.009 39 R HN 1.412 nan 8.270 nan 0.000 0.460 46 L N 0.305 121.538 121.223 0.018 0.000 2.467 46 L HA 0.683 5.033 4.340 0.018 0.000 0.270 46 L C 1.851 178.738 176.870 0.028 0.000 1.205 46 L CA 1.107 55.960 54.840 0.023 0.000 0.828 46 L CB 0.072 42.147 42.059 0.025 0.000 1.101 46 L HN 0.408 nan 8.230 nan 0.000 0.479 47 S N -0.830 114.889 115.700 0.032 0.000 2.447 47 S HA 0.045 4.525 4.470 0.018 0.000 0.233 47 S C 0.995 175.625 174.600 0.049 0.000 1.006 47 S CA 1.192 59.413 58.200 0.036 0.000 0.957 47 S CB -0.178 63.042 63.200 0.035 0.000 0.773 47 S HN 1.398 nan 8.310 nan 0.000 0.507 48 S N -0.212 115.522 115.700 0.056 0.000 2.541 48 S HA 0.433 4.914 4.470 0.018 0.000 0.280 48 S C 0.389 175.026 174.600 0.062 0.000 1.112 48 S CA -0.290 57.957 58.200 0.078 0.000 0.925 48 S CB 1.820 65.082 63.200 0.102 0.000 1.067 48 S HN 0.209 nan 8.310 nan 0.000 0.479 49 S N 3.784 119.520 115.700 0.061 0.000 2.671 49 S HA 0.247 4.728 4.470 0.018 0.000 0.220 49 S C 0.682 175.288 174.600 0.010 0.000 0.951 49 S CA -0.208 58.009 58.200 0.028 0.000 0.932 49 S CB -1.171 62.040 63.200 0.017 0.000 0.777 49 S HN 1.040 nan 8.310 nan 0.000 0.508 50 L N 0.551 121.797 121.223 0.038 0.000 3.677 50 L HA -0.216 4.135 4.340 0.018 0.000 0.464 50 L C 0.316 177.142 176.870 -0.072 0.000 1.278 50 L CA 0.087 54.939 54.840 0.019 0.000 0.806 50 L CB -2.425 39.639 42.059 0.009 0.000 1.610 50 L HN 0.536 nan 8.230 nan 0.000 0.867 51 N N 0.199 118.788 118.700 -0.185 0.000 2.479 51 N HA 0.303 5.054 4.740 0.018 0.000 0.257 51 N C 0.373 175.619 175.510 -0.439 0.000 1.232 51 N CA -0.662 52.134 53.050 -0.423 0.000 0.920 51 N CB 0.606 38.643 38.487 -0.749 0.000 1.105 51 N HN 0.229 nan 8.380 nan 0.000 0.444 52 L N 4.117 125.092 121.223 -0.413 0.000 2.543 52 L HA -0.158 4.193 4.340 0.018 0.000 0.285 52 L C 0.257 176.842 176.870 -0.474 0.000 1.236 52 L CA 0.843 55.334 54.840 -0.581 0.000 0.871 52 L CB -0.405 41.136 42.059 -0.865 0.000 1.121 52 L HN 0.906 nan 8.230 nan 0.000 0.501 53 F N -0.004 119.988 119.950 0.069 0.000 2.825 53 F HA -0.323 4.215 4.527 0.018 0.000 0.358 53 F C 0.859 176.824 175.800 0.274 0.000 0.639 53 F CA 0.147 58.238 58.000 0.153 0.000 1.153 53 F CB -1.702 37.364 39.000 0.109 0.000 1.610 53 F HN 0.658 nan 8.300 nan 0.000 0.305 54 H N -0.390 118.804 119.070 0.207 0.000 2.652 54 H HA 0.195 4.761 4.556 0.018 0.000 0.349 54 H C 0.298 175.761 175.328 0.225 0.000 1.099 54 H CA -0.351 55.816 56.048 0.198 0.000 1.417 54 H CB 0.610 30.455 29.762 0.139 0.000 1.457 54 H HN 0.207 nan 8.280 nan 0.000 0.568 55 H N 2.818 122.039 119.070 0.251 0.000 2.782 55 H HA 0.299 4.866 4.556 0.018 0.000 0.285 55 H C -0.645 174.781 175.328 0.164 0.000 1.093 55 H CA -0.914 55.268 56.048 0.222 0.000 1.410 55 H CB 0.228 30.113 29.762 0.204 0.000 1.439 55 H HN 0.338 nan 8.280 nan 0.000 0.469 56 V N 2.634 122.778 119.914 0.383 0.000 2.914 56 V HA 0.758 4.889 4.120 0.018 0.000 0.314 56 V C 0.300 176.529 176.094 0.224 0.000 1.084 56 V CA -0.712 61.739 62.300 0.252 0.000 0.963 56 V CB 1.856 33.781 31.823 0.171 0.000 1.025 56 V HN 0.810 nan 8.190 nan 0.000 0.432 57 G N 1.885 110.773 108.800 0.148 0.000 2.343 57 G HA2 0.670 4.640 3.960 0.018 0.000 0.319 57 G HA3 0.670 4.640 3.960 0.018 0.000 0.319 57 G C -0.540 174.401 174.900 0.069 0.000 1.126 57 G CA -0.215 44.944 45.100 0.098 0.000 0.889 57 G HN 1.752 nan 8.290 nan 0.000 0.457 58 V N 0.235 120.180 119.914 0.051 0.000 2.914 58 V HA 0.751 4.881 4.120 0.018 0.000 0.314 58 V C -0.574 175.539 176.094 0.032 0.000 1.084 58 V CA -1.259 61.065 62.300 0.040 0.000 0.963 58 V CB 1.814 33.657 31.823 0.033 0.000 1.025 58 V HN 0.746 nan 8.190 nan 0.000 0.432 59 Q N 1.999 121.820 119.800 0.035 0.000 2.333 59 Q HA 0.724 5.074 4.340 0.018 0.000 0.265 59 Q C -0.997 175.031 176.000 0.048 0.000 0.989 59 Q CA -0.692 55.133 55.803 0.037 0.000 0.842 59 Q CB 1.993 30.754 28.738 0.039 0.000 1.262 59 Q HN 1.168 nan 8.270 nan 0.000 0.451 60 V N 1.500 121.441 119.914 0.047 0.000 2.715 60 V HA 0.567 4.698 4.120 0.018 0.000 0.310 60 V C -1.294 174.858 176.094 0.097 0.000 1.054 60 V CA -0.955 61.382 62.300 0.061 0.000 0.928 60 V CB 1.343 33.180 31.823 0.023 0.000 1.007 60 V HN 0.792 nan 8.190 nan 0.000 0.437 61 Y N 2.670 122.969 120.300 -0.001 0.000 2.341 61 Y HA 0.656 5.217 4.550 0.018 0.000 0.337 61 Y C -0.087 175.811 175.900 -0.003 0.000 1.014 61 Y CA -0.221 57.879 58.100 -0.001 0.000 1.111 61 Y CB 1.732 40.194 38.460 0.004 0.000 1.194 61 Y HN 0.898 nan 8.280 nan 0.000 0.462 62 Q N 4.746 124.201 119.800 -0.576 0.000 2.275 62 Q HA 0.545 4.896 4.340 0.018 0.000 0.266 62 Q C -1.021 174.616 176.000 -0.605 0.000 1.002 62 Q CA -0.653 54.897 55.803 -0.421 0.000 0.761 62 Q CB 1.573 30.191 28.738 -0.200 0.000 1.255 62 Q HN 1.003 nan 8.270 nan 0.000 0.446 63 G N 2.114 110.650 108.800 -0.438 0.000 2.705 63 G HA2 0.503 4.473 3.960 0.018 0.000 0.299 63 G HA3 0.503 4.473 3.960 0.018 0.000 0.299 63 G C -2.003 172.796 174.900 -0.168 0.000 1.315 63 G CA -1.128 43.813 45.100 -0.266 0.000 1.045 63 G HN 0.562 nan 8.290 nan 0.000 0.517 64 P HA -0.008 nan 4.420 nan 0.000 0.233 64 P C 0.397 177.471 177.300 -0.376 0.000 1.167 64 P CA 0.916 63.826 63.100 -0.316 0.000 0.770 64 P CB 0.224 31.680 31.700 -0.407 0.000 0.837 65 H N -0.330 118.755 119.070 0.026 0.000 2.586 65 H HA 0.180 4.747 4.556 0.018 0.000 0.273 65 H C 0.311 175.658 175.328 0.032 0.000 0.997 65 H CA -0.072 55.994 56.048 0.031 0.000 1.177 65 H CB -0.200 29.588 29.762 0.042 0.000 1.471 65 H HN 0.434 nan 8.280 nan 0.000 0.538 66 N N 1.534 120.291 118.700 0.095 0.000 2.392 66 N HA 0.028 4.779 4.740 0.018 0.000 0.283 66 N C 0.481 176.006 175.510 0.025 0.000 1.003 66 N CA -0.539 52.555 53.050 0.072 0.000 0.892 66 N CB 1.591 40.137 38.487 0.097 0.000 1.193 66 N HN -0.149 nan 8.380 nan 0.000 0.487 67 D N 2.744 123.160 120.400 0.027 0.000 2.106 67 D HA -0.206 4.445 4.640 0.018 0.000 0.191 67 D C 0.221 176.520 176.300 -0.002 0.000 0.997 67 D CA 1.375 55.380 54.000 0.009 0.000 0.834 67 D CB -0.034 40.774 40.800 0.013 0.000 0.956 67 D HN 0.428 nan 8.370 nan 0.000 0.448 68 L N 0.214 121.440 121.223 0.005 0.000 2.334 68 L HA 0.558 4.909 4.340 0.018 0.000 0.273 68 L C 0.163 177.036 176.870 0.005 0.000 1.013 68 L CA -1.353 53.486 54.840 -0.001 0.000 0.816 68 L CB 1.949 44.010 42.059 0.003 0.000 1.278 68 L HN 0.009 nan 8.230 nan 0.000 0.431 69 A N 1.698 124.514 122.820 -0.008 0.000 2.540 69 A HA 0.265 4.595 4.320 0.018 0.000 0.239 69 A C 0.171 177.773 177.584 0.030 0.000 1.061 69 A CA 0.189 52.226 52.037 -0.001 0.000 0.758 69 A CB 0.350 19.339 19.000 -0.018 0.000 0.991 69 A HN 0.573 nan 8.150 nan 0.000 0.502 70 S N 1.753 117.495 115.700 0.070 0.000 2.442 70 S HA 0.466 4.947 4.470 0.018 0.000 0.297 70 S C -0.364 174.281 174.600 0.075 0.000 1.131 70 S CA -0.619 57.629 58.200 0.080 0.000 1.092 70 S CB 0.492 63.763 63.200 0.119 0.000 0.998 70 S HN 0.673 nan 8.310 nan 0.000 0.478 71 V N 7.084 127.027 119.914 0.048 0.000 2.455 71 V HA 0.295 4.426 4.120 0.018 0.000 0.273 71 V C 0.740 176.858 176.094 0.041 0.000 1.045 71 V CA -0.149 62.176 62.300 0.042 0.000 0.976 71 V CB 1.180 33.021 31.823 0.029 0.000 0.993 71 V HN 0.826 nan 8.190 nan 0.000 0.475 72 K N 2.756 123.183 120.400 0.045 0.000 2.350 72 K HA 0.299 4.630 4.320 0.018 0.000 0.196 72 K C 0.383 176.999 176.600 0.028 0.000 1.084 72 K CA 0.573 56.880 56.287 0.034 0.000 0.967 72 K CB 0.505 33.029 32.500 0.040 0.000 0.950 72 K HN 0.688 nan 8.250 nan 0.000 0.512 73 Q N -0.767 119.052 119.800 0.032 0.000 2.379 73 Q HA 0.708 5.059 4.340 0.018 0.000 0.278 73 Q C -1.614 174.407 176.000 0.036 0.000 1.068 73 Q CA -0.837 54.984 55.803 0.031 0.000 0.816 73 Q CB 2.911 31.666 28.738 0.029 0.000 1.387 73 Q HN 0.095 nan 8.270 nan 0.000 0.413 74 A N 1.043 123.886 122.820 0.038 0.000 2.465 74 A HA 0.707 5.038 4.320 0.018 0.000 0.292 74 A C -1.147 176.469 177.584 0.053 0.000 1.041 74 A CA -0.601 51.465 52.037 0.048 0.000 0.718 74 A CB 1.212 20.242 19.000 0.049 0.000 1.266 74 A HN 0.515 nan 8.150 nan 0.000 0.403 75 V N 0.457 120.407 119.914 0.060 0.000 2.823 75 V HA 0.836 4.967 4.120 0.018 0.000 0.312 75 V C -0.485 175.656 176.094 0.078 0.000 1.072 75 V CA -1.044 61.291 62.300 0.060 0.000 0.937 75 V CB 1.526 33.376 31.823 0.044 0.000 1.013 75 V HN 1.081 nan 8.190 nan 0.000 0.430 76 L N 3.005 124.271 121.223 0.072 0.000 2.361 76 L HA 0.440 4.791 4.340 0.018 0.000 0.278 76 L C 1.029 177.925 176.870 0.044 0.000 1.113 76 L CA 0.922 55.805 54.840 0.072 0.000 0.849 76 L CB 0.383 42.468 42.059 0.042 0.000 1.155 76 L HN 0.919 nan 8.230 nan 0.000 0.452 77 E N 3.194 123.428 120.200 0.058 0.000 2.251 77 E HA 0.326 4.686 4.350 0.018 0.000 0.194 77 E C 0.378 176.959 176.600 -0.031 0.000 0.964 77 E CA 0.423 56.819 56.400 -0.006 0.000 0.868 77 E CB 0.505 30.165 29.700 -0.067 0.000 0.828 77 E HN 0.836 nan 8.360 nan 0.000 0.481 78 G N -0.002 108.803 108.800 0.008 0.000 2.489 78 G HA2 0.571 4.542 3.960 0.018 0.000 0.291 78 G HA3 0.571 4.542 3.960 0.018 0.000 0.291 78 G C -1.897 172.983 174.900 -0.034 0.000 1.487 78 G CA -0.160 44.934 45.100 -0.011 0.000 0.795 78 G HN 0.161 nan 8.290 nan 0.000 0.513 79 A N -0.248 122.529 122.820 -0.072 0.000 2.556 79 A HA 0.842 5.172 4.320 0.018 0.000 0.294 79 A C -1.205 176.397 177.584 0.031 0.000 1.091 79 A CA -0.639 51.332 52.037 -0.109 0.000 0.704 79 A CB 1.504 20.265 19.000 -0.398 0.000 1.300 79 A HN 0.987 nan 8.150 nan 0.000 0.406 80 L N 2.389 123.668 121.223 0.092 0.000 2.371 80 L HA 0.347 4.697 4.340 0.018 0.000 0.262 80 L C -1.530 175.396 176.870 0.094 0.000 1.054 80 L CA -1.648 53.233 54.840 0.068 0.000 0.924 80 L CB 1.660 43.718 42.059 -0.001 0.000 1.295 80 L HN 0.583 nan 8.230 nan 0.000 0.441 81 P HA -0.160 nan 4.420 nan 0.000 0.219 81 P C 1.414 178.772 177.300 0.096 0.000 1.146 81 P CA 1.204 64.368 63.100 0.108 0.000 0.808 81 P CB -0.064 31.689 31.700 0.087 0.000 0.779 82 T N -3.130 111.462 114.554 0.064 0.000 3.113 82 T HA 0.020 4.380 4.350 0.018 0.000 0.263 82 T C 1.727 176.462 174.700 0.057 0.000 1.143 82 T CA 0.277 62.408 62.100 0.052 0.000 1.090 82 T CB -1.156 67.730 68.868 0.030 0.000 0.922 82 T HN 0.055 nan 8.240 nan 0.000 0.521 83 L N 0.369 121.635 121.223 0.073 0.000 2.549 83 L HA 0.113 4.464 4.340 0.018 0.000 0.230 83 L C 2.918 179.941 176.870 0.256 0.000 1.162 83 L CA 0.646 55.566 54.840 0.133 0.000 0.834 83 L CB -0.614 41.522 42.059 0.129 0.000 0.947 83 L HN 0.416 nan 8.230 nan 0.000 0.452 84 A N -0.448 122.480 122.820 0.181 0.000 2.167 84 A HA -0.051 4.280 4.320 0.018 0.000 0.214 84 A C 0.865 178.494 177.584 0.075 0.000 1.151 84 A CA 0.254 52.368 52.037 0.129 0.000 0.735 84 A CB -0.243 18.811 19.000 0.090 0.000 0.802 84 A HN 0.390 nan 8.150 nan 0.000 0.467 85 E N 0.457 120.712 120.200 0.092 0.000 2.290 85 E HA 0.150 4.511 4.350 0.018 0.000 0.277 85 E C -1.785 174.868 176.600 0.090 0.000 1.035 85 E CA -1.956 54.485 56.400 0.068 0.000 0.873 85 E CB 0.640 30.380 29.700 0.067 0.000 1.029 85 E HN 0.132 nan 8.360 nan 0.000 0.419 86 P HA -0.265 nan 4.420 nan 0.000 0.216 86 P C 1.212 178.569 177.300 0.095 0.000 1.154 86 P CA 1.345 64.473 63.100 0.046 0.000 0.865 86 P CB 0.268 31.968 31.700 -0.000 0.000 0.789 87 E N -0.435 119.814 120.200 0.081 0.000 2.072 87 E HA -0.178 4.183 4.350 0.018 0.000 0.191 87 E C 2.072 178.772 176.600 0.167 0.000 0.985 87 E CA 0.871 57.325 56.400 0.090 0.000 0.801 87 E CB -0.094 29.682 29.700 0.126 0.000 0.750 87 E HN 0.102 nan 8.360 nan 0.000 0.452 88 R N -0.711 119.891 120.500 0.171 0.000 2.092 88 R HA -0.139 4.211 4.340 0.018 0.000 0.231 88 R C 2.304 178.687 176.300 0.137 0.000 1.119 88 R CA 1.322 57.522 56.100 0.165 0.000 0.970 88 R CB -0.457 29.897 30.300 0.090 0.000 0.864 88 R HN 0.311 nan 8.270 nan 0.000 0.440 89 Y N 1.456 121.778 120.300 0.036 0.000 2.165 89 Y HA -0.264 4.296 4.550 0.017 0.000 0.286 89 Y C 2.344 178.287 175.900 0.072 0.000 1.155 89 Y CA 1.555 59.692 58.100 0.062 0.000 1.164 89 Y CB -0.225 38.297 38.460 0.104 0.000 0.978 89 Y HN 0.061 nan 8.280 nan 0.000 0.513 90 A N -0.335 122.584 122.820 0.165 0.000 1.902 90 A HA -0.171 4.159 4.320 0.018 0.000 0.217 90 A C 2.096 179.587 177.584 -0.155 0.000 1.181 90 A CA 1.695 53.725 52.037 -0.011 0.000 0.623 90 A CB -1.432 17.451 19.000 -0.195 0.000 0.818 90 A HN 0.566 nan 8.150 nan 0.000 0.443 91 F N -0.004 119.951 119.950 0.009 0.000 2.234 91 F HA -0.065 4.471 4.527 0.016 0.000 0.299 91 F C 2.765 178.528 175.800 -0.061 0.000 1.087 91 F CA 0.760 58.752 58.000 -0.014 0.000 1.340 91 F CB -0.116 38.882 39.000 -0.003 0.000 1.031 91 F HN 0.278 nan 8.300 nan 0.000 0.500 92 A N -0.732 122.054 122.820 -0.057 0.000 1.898 92 A HA -0.263 4.068 4.320 0.018 0.000 0.216 92 A C 1.933 179.405 177.584 -0.187 0.000 1.181 92 A CA 1.908 53.710 52.037 -0.392 0.000 0.620 92 A CB -1.014 17.363 19.000 -1.037 0.000 0.819 92 A HN 0.420 nan 8.150 nan 0.000 0.442 93 H N -0.340 118.651 119.070 -0.132 0.000 2.352 93 H HA -0.102 4.465 4.556 0.018 0.000 0.299 93 H C 1.805 177.248 175.328 0.192 0.000 1.097 93 H CA 1.764 57.898 56.048 0.142 0.000 1.311 93 H CB -0.398 29.375 29.762 0.019 0.000 1.377 93 H HN 0.329 nan 8.280 nan 0.000 0.504 94 L N -0.524 120.779 121.223 0.134 0.000 2.017 94 L HA -0.153 4.198 4.340 0.018 0.000 0.208 94 L C 2.076 179.197 176.870 0.418 0.000 1.073 94 L CA 1.611 56.572 54.840 0.202 0.000 0.745 94 L CB -0.551 41.612 42.059 0.174 0.000 0.894 94 L HN 0.204 nan 8.230 nan 0.000 0.432 95 M N -0.434 119.390 119.600 0.373 0.000 2.080 95 M HA -0.155 4.336 4.480 0.018 0.000 0.260 95 M C 2.466 179.159 176.300 0.655 0.000 1.068 95 M CA 1.879 57.464 55.300 0.476 0.000 1.109 95 M CB -1.892 30.874 32.600 0.277 0.000 1.342 95 M HN 0.442 nan 8.290 nan 0.000 0.405 96 A N 0.118 123.296 122.820 0.596 0.000 1.865 96 A HA -0.173 4.157 4.320 0.018 0.000 0.217 96 A C 2.130 179.908 177.584 0.323 0.000 1.191 96 A CA 1.674 54.029 52.037 0.530 0.000 0.623 96 A CB -0.614 18.762 19.000 0.626 0.000 0.826 96 A HN 0.442 nan 8.150 nan 0.000 0.444 97 E N -1.039 119.354 120.200 0.322 0.000 2.077 97 E HA -0.167 4.193 4.350 0.018 0.000 0.193 97 E C 1.755 178.527 176.600 0.287 0.000 0.989 97 E CA 0.993 57.553 56.400 0.267 0.000 0.800 97 E CB -0.547 29.296 29.700 0.238 0.000 0.746 97 E HN 0.636 nan 8.360 nan 0.000 0.452 98 F N 1.606 121.676 119.950 0.199 0.000 2.065 98 F HA -0.236 4.302 4.527 0.018 0.000 0.298 98 F C 2.281 178.052 175.800 -0.049 0.000 1.112 98 F CA 1.781 59.736 58.000 -0.075 0.000 1.212 98 F CB -0.508 38.455 39.000 -0.061 0.000 0.975 98 F HN -0.002 nan 8.300 nan 0.000 0.476 99 A N -0.866 122.021 122.820 0.113 0.000 2.015 99 A HA -0.162 4.169 4.320 0.018 0.000 0.219 99 A C 1.903 179.486 177.584 -0.001 0.000 1.163 99 A CA 1.724 53.815 52.037 0.091 0.000 0.646 99 A CB -0.996 18.037 19.000 0.056 0.000 0.806 99 A HN 0.476 nan 8.150 nan 0.000 0.448 100 D N 0.007 120.380 120.400 -0.045 0.000 2.097 100 D HA -0.010 4.640 4.640 0.018 0.000 0.197 100 D C 2.064 178.331 176.300 -0.055 0.000 0.984 100 D CA 1.591 55.555 54.000 -0.059 0.000 0.826 100 D CB -0.186 40.603 40.800 -0.018 0.000 0.973 100 D HN 0.309 nan 8.370 nan 0.000 0.460 101 A N -0.204 122.572 122.820 -0.073 0.000 1.968 101 A HA -0.020 4.311 4.320 0.018 0.000 0.217 101 A C 2.090 179.550 177.584 -0.207 0.000 1.169 101 A CA 0.958 52.949 52.037 -0.077 0.000 0.638 101 A CB -0.565 18.471 19.000 0.059 0.000 0.812 101 A HN 0.356 nan 8.150 nan 0.000 0.446 102 L N -1.822 119.158 121.223 -0.405 0.000 2.095 102 L HA 0.256 4.607 4.340 0.018 0.000 0.204 102 L C 0.058 176.609 176.870 -0.532 0.000 1.080 102 L CA 1.223 55.684 54.840 -0.632 0.000 0.759 102 L CB -0.304 41.100 42.059 -1.091 0.000 0.914 102 L HN 0.230 nan 8.230 nan 0.000 0.439 103 F N 1.430 121.291 119.950 -0.149 0.000 2.384 103 F HA 0.483 5.021 4.527 0.018 0.000 0.359 103 F C 1.277 177.040 175.800 -0.061 0.000 1.143 103 F CA -0.116 57.859 58.000 -0.041 0.000 1.216 103 F CB -0.807 38.266 39.000 0.121 0.000 1.512 103 F HN 0.219 nan 8.300 nan 0.000 0.573 107 E N -0.016 120.280 120.200 0.159 0.000 2.358 107 E HA 0.350 4.711 4.350 0.018 0.000 0.195 107 E C 0.613 177.358 176.600 0.241 0.000 1.010 107 E CA -0.074 56.463 56.400 0.228 0.000 0.856 107 E CB 0.029 29.913 29.700 0.307 0.000 0.795 107 E HN 0.469 nan 8.360 nan 0.000 0.504 108 F N 2.238 122.171 119.950 -0.027 0.000 2.413 108 F HA 0.390 4.927 4.527 0.017 0.000 0.359 108 F C 0.800 176.483 175.800 -0.194 0.000 1.122 108 F CA -0.492 57.307 58.000 -0.335 0.000 1.160 108 F CB 1.076 39.812 39.000 -0.440 0.000 1.146 108 F HN 0.101 nan 8.300 nan 0.000 0.514 109 S N 2.908 118.325 115.700 -0.471 0.000 2.767 109 S HA 0.393 4.874 4.470 0.018 0.000 0.300 109 S C 0.868 175.312 174.600 -0.260 0.000 1.123 109 S CA -0.613 57.439 58.200 -0.246 0.000 0.992 109 S CB 1.488 64.583 63.200 -0.176 0.000 1.138 109 S HN 0.628 nan 8.310 nan 0.000 0.550 110 E N 0.476 120.613 120.200 -0.105 0.000 2.085 110 E HA -0.177 4.184 4.350 0.018 0.000 0.194 110 E C 2.078 178.665 176.600 -0.022 0.000 0.994 110 E CA 1.650 58.039 56.400 -0.019 0.000 0.801 110 E CB -0.271 29.431 29.700 0.002 0.000 0.743 110 E HN 0.764 nan 8.360 nan 0.000 0.453 111 Q N 0.031 119.780 119.800 -0.085 0.000 2.079 111 Q HA -0.124 4.227 4.340 0.018 0.000 0.200 111 Q C 2.103 178.010 176.000 -0.154 0.000 0.974 111 Q CA 1.386 57.142 55.803 -0.078 0.000 0.840 111 Q CB -0.146 28.556 28.738 -0.061 0.000 0.898 111 Q HN 0.310 nan 8.270 nan 0.000 0.430 112 A N 0.265 122.869 122.820 -0.359 0.000 1.902 112 A HA -0.197 4.133 4.320 0.018 0.000 0.217 112 A C 1.841 179.089 177.584 -0.560 0.000 1.181 112 A CA 1.282 52.946 52.037 -0.623 0.000 0.623 112 A CB -1.000 17.182 19.000 -1.364 0.000 0.818 112 A HN 0.612 nan 8.150 nan 0.000 0.443 113 F N 1.399 120.969 119.950 -0.635 0.000 2.095 113 F HA -0.219 4.318 4.527 0.018 0.000 0.298 113 F C 1.807 177.680 175.800 0.120 0.000 1.104 113 F CA 2.213 60.207 58.000 -0.010 0.000 1.232 113 F CB -0.241 38.820 39.000 0.102 0.000 0.987 113 F HN 0.256 nan 8.300 nan 0.000 0.475 114 D N 0.144 120.530 120.400 -0.024 0.000 2.117 114 D HA -0.156 4.495 4.640 0.018 0.000 0.198 114 D C 2.291 178.537 176.300 -0.091 0.000 0.982 114 D CA 1.181 55.147 54.000 -0.056 0.000 0.828 114 D CB -0.624 40.199 40.800 0.038 0.000 0.967 114 D HN 0.300 nan 8.370 nan 0.000 0.464 115 L N 0.084 121.277 121.223 -0.051 0.000 2.046 115 L HA -0.103 4.248 4.340 0.018 0.000 0.208 115 L C 2.110 178.993 176.870 0.022 0.000 1.077 115 L CA 1.233 56.066 54.840 -0.012 0.000 0.747 115 L CB -0.668 41.404 42.059 0.021 0.000 0.896 115 L HN -0.068 nan 8.230 nan 0.000 0.432 116 F N 0.204 120.113 119.950 -0.068 0.000 2.095 116 F HA -0.223 4.314 4.527 0.017 0.000 0.298 116 F C 2.323 178.061 175.800 -0.104 0.000 1.104 116 F CA 1.604 59.600 58.000 -0.007 0.000 1.232 116 F CB -0.683 38.388 39.000 0.119 0.000 0.987 116 F HN 0.129 nan 8.300 nan 0.000 0.475 117 A N 0.342 122.975 122.820 -0.312 0.000 1.908 117 A HA -0.100 4.231 4.320 0.018 0.000 0.218 117 A C 2.400 179.847 177.584 -0.228 0.000 1.181 117 A CA 1.920 53.751 52.037 -0.344 0.000 0.627 117 A CB -1.585 17.194 19.000 -0.367 0.000 0.818 117 A HN 0.523 nan 8.150 nan 0.000 0.445 118 A N 0.191 122.919 122.820 -0.153 0.000 1.930 118 A HA -0.055 4.275 4.320 0.018 0.000 0.217 118 A C 2.503 180.049 177.584 -0.062 0.000 1.175 118 A CA 2.176 54.176 52.037 -0.063 0.000 0.627 118 A CB -0.923 18.058 19.000 -0.031 0.000 0.815 118 A HN 1.017 nan 8.150 nan 0.000 0.443 119 S N 0.179 115.797 115.700 -0.137 0.000 2.368 119 S HA -0.121 4.360 4.470 0.018 0.000 0.225 119 S C 1.922 176.396 174.600 -0.210 0.000 1.030 119 S CA 1.471 59.593 58.200 -0.130 0.000 0.999 119 S CB -0.736 62.379 63.200 -0.142 0.000 0.844 119 S HN 0.459 nan 8.310 nan 0.000 0.459 120 L N 0.830 121.836 121.223 -0.361 0.000 2.056 120 L HA -0.035 4.315 4.340 0.018 0.000 0.207 120 L C 3.232 179.973 176.870 -0.216 0.000 1.078 120 L CA 1.424 56.064 54.840 -0.333 0.000 0.749 120 L CB -0.533 41.300 42.059 -0.377 0.000 0.901 120 L HN 0.326 nan 8.230 nan 0.000 0.433 121 R N -0.058 120.364 120.500 -0.130 0.000 2.081 121 R HA -0.128 4.223 4.340 0.018 0.000 0.235 121 R C 2.350 178.634 176.300 -0.027 0.000 1.131 121 R CA 1.403 57.477 56.100 -0.043 0.000 0.960 121 R CB -0.726 29.645 30.300 0.119 0.000 0.856 121 R HN 0.436 nan 8.270 nan 0.000 0.436 122 G N 0.539 109.344 108.800 0.009 0.000 2.404 122 G HA2 -0.207 3.763 3.960 0.018 0.000 0.215 122 G HA3 -0.207 3.763 3.960 0.018 0.000 0.215 122 G C 1.497 176.341 174.900 -0.092 0.000 1.174 122 G CA 0.622 45.727 45.100 0.008 0.000 0.780 122 G HN 0.122 nan 8.290 nan 0.000 0.537 123 V N 1.648 121.490 119.914 -0.120 0.000 2.324 123 V HA -0.206 3.924 4.120 0.018 0.000 0.250 123 V C 3.320 179.339 176.094 -0.125 0.000 1.060 123 V CA 2.164 64.394 62.300 -0.118 0.000 1.042 123 V CB -0.820 30.941 31.823 -0.103 0.000 0.650 123 V HN 0.490 nan 8.190 nan 0.000 0.450 124 A N -1.442 121.243 122.820 -0.226 0.000 1.930 124 A HA -0.189 4.141 4.320 0.018 0.000 0.217 124 A C 2.035 179.447 177.584 -0.287 0.000 1.175 124 A CA 1.776 53.612 52.037 -0.336 0.000 0.627 124 A CB -0.446 18.182 19.000 -0.620 0.000 0.815 124 A HN 0.699 nan 8.150 nan 0.000 0.443 125 H N -1.585 117.475 119.070 -0.016 0.000 2.855 125 H HA 0.190 4.757 4.556 0.018 0.000 0.259 125 H C 0.196 175.507 175.328 -0.027 0.000 0.972 125 H CA 0.079 56.120 56.048 -0.011 0.000 1.213 125 H CB 0.115 29.876 29.762 -0.001 0.000 1.451 125 H HN 0.412 nan 8.280 nan 0.000 0.484 126 Q N 1.892 121.720 119.800 0.048 0.000 2.260 126 Q HA 0.141 4.492 4.340 0.018 0.000 0.242 126 Q C -1.395 174.584 176.000 -0.036 0.000 0.932 126 Q CA -1.782 54.004 55.803 -0.029 0.000 0.891 126 Q CB 1.146 29.792 28.738 -0.154 0.000 1.222 126 Q HN 0.156 nan 8.270 nan 0.000 0.453 127 P HA -0.094 nan 4.420 nan 0.000 0.222 127 P C -0.015 177.261 177.300 -0.039 0.000 1.147 127 P CA 1.089 64.173 63.100 -0.027 0.000 0.790 127 P CB 0.499 32.184 31.700 -0.025 0.000 0.780 128 D N -0.346 120.011 120.400 -0.071 0.000 2.441 128 D HA 0.135 4.786 4.640 0.018 0.000 0.287 128 D C -1.582 174.645 176.300 -0.123 0.000 1.198 128 D CA -2.270 51.692 54.000 -0.062 0.000 0.894 128 D CB 0.861 41.640 40.800 -0.034 0.000 1.070 128 D HN -0.015 nan 8.370 nan 0.000 0.499 129 P HA -0.173 nan 4.420 nan 0.000 0.216 129 P C 1.309 178.199 177.300 -0.683 0.000 1.150 129 P CA 0.791 63.710 63.100 -0.301 0.000 0.837 129 P CB 0.649 32.271 31.700 -0.130 0.000 0.786 130 E N -0.698 119.024 120.200 -0.796 0.000 2.058 130 E HA -0.203 4.157 4.350 0.018 0.000 0.194 130 E C 2.016 178.490 176.600 -0.210 0.000 0.997 130 E CA 1.052 56.974 56.400 -0.798 0.000 0.801 130 E CB -0.569 29.054 29.700 -0.129 0.000 0.746 130 E HN 0.289 nan 8.360 nan 0.000 0.450 131 W N 0.915 122.046 121.300 -0.281 0.000 2.338 131 W HA -0.216 4.453 4.660 0.015 0.000 0.304 131 W C 1.897 178.314 176.519 -0.171 0.000 1.212 131 W CA 1.341 58.555 57.345 -0.217 0.000 1.264 131 W CB -0.101 29.237 29.460 -0.203 0.000 1.142 131 W HN 0.013 nan 8.180 nan 0.000 0.512 132 V N 1.516 121.239 119.914 -0.317 0.000 2.332 132 V HA -0.325 3.806 4.120 0.018 0.000 0.248 132 V C 2.604 178.597 176.094 -0.168 0.000 1.055 132 V CA 2.343 64.479 62.300 -0.275 0.000 1.038 132 V CB -1.672 29.994 31.823 -0.261 0.000 0.651 132 V HN 0.293 nan 8.190 nan 0.000 0.450 133 A N -0.585 122.126 122.820 -0.183 0.000 1.898 133 A HA -0.111 4.219 4.320 0.018 0.000 0.216 133 A C 2.238 179.789 177.584 -0.054 0.000 1.181 133 A CA 1.610 53.641 52.037 -0.009 0.000 0.620 133 A CB -0.480 18.619 19.000 0.164 0.000 0.819 133 A HN 0.483 nan 8.150 nan 0.000 0.442 134 L N -0.597 120.463 121.223 -0.272 0.000 2.017 134 L HA -0.175 4.176 4.340 0.018 0.000 0.208 134 L C 2.581 179.312 176.870 -0.232 0.000 1.073 134 L CA 1.277 55.815 54.840 -0.503 0.000 0.745 134 L CB -0.445 41.119 42.059 -0.826 0.000 0.894 134 L HN 0.259 nan 8.230 nan 0.000 0.432 135 V N -0.664 119.010 119.914 -0.400 0.000 2.295 135 V HA -0.302 3.829 4.120 0.018 0.000 0.246 135 V C 2.511 178.588 176.094 -0.028 0.000 1.049 135 V CA 1.555 63.746 62.300 -0.182 0.000 1.024 135 V CB -0.393 31.287 31.823 -0.239 0.000 0.648 135 V HN 0.376 nan 8.190 nan 0.000 0.447 136 M N -0.440 119.149 119.600 -0.018 0.000 2.175 136 M HA -0.089 4.402 4.480 0.018 0.000 0.264 136 M C 2.412 178.755 176.300 0.072 0.000 1.063 136 M CA 1.437 56.762 55.300 0.041 0.000 1.119 136 M CB -1.286 31.352 32.600 0.063 0.000 1.377 136 M HN 0.359 nan 8.290 nan 0.000 0.415 137 S N -0.107 115.575 115.700 -0.029 0.000 2.356 137 S HA -0.149 4.331 4.470 0.018 0.000 0.223 137 S C 1.873 176.438 174.600 -0.059 0.000 1.032 137 S CA 1.240 59.306 58.200 -0.223 0.000 1.005 137 S CB -0.474 62.347 63.200 -0.631 0.000 0.867 137 S HN 0.391 nan 8.310 nan 0.000 0.449 138 Y N 1.700 121.969 120.300 -0.052 0.000 2.200 138 Y HA -0.031 4.528 4.550 0.016 0.000 0.290 138 Y C 2.533 178.406 175.900 -0.044 0.000 1.137 138 Y CA 1.012 59.075 58.100 -0.062 0.000 1.163 138 Y CB -0.109 38.243 38.460 -0.180 0.000 0.988 138 Y HN 0.027 nan 8.280 nan 0.000 0.518 139 K N 0.375 120.831 120.400 0.093 0.000 2.032 139 K HA -0.172 4.158 4.320 0.018 0.000 0.209 139 K C 2.043 178.702 176.600 0.098 0.000 1.048 139 K CA 1.292 57.609 56.287 0.051 0.000 0.927 139 K CB -0.782 31.726 32.500 0.014 0.000 0.712 139 K HN 0.363 nan 8.250 nan 0.000 0.441 140 L N 0.824 122.153 121.223 0.177 0.000 2.046 140 L HA -0.187 4.163 4.340 0.018 0.000 0.208 140 L C 2.455 179.407 176.870 0.137 0.000 1.077 140 L CA 0.793 55.790 54.840 0.263 0.000 0.747 140 L CB -0.476 41.851 42.059 0.447 0.000 0.896 140 L HN 0.135 nan 8.230 nan 0.000 0.432 141 L N -0.312 120.968 121.223 0.096 0.000 2.021 141 L HA -0.252 4.098 4.340 0.018 0.000 0.215 141 L C 2.679 179.556 176.870 0.012 0.000 1.074 141 L CA 1.677 56.525 54.840 0.013 0.000 0.760 141 L CB -1.405 40.682 42.059 0.047 0.000 0.889 141 L HN 0.391 nan 8.230 nan 0.000 0.433 142 G N -0.000 108.821 108.800 0.034 0.000 2.469 142 G HA2 -0.254 3.717 3.960 0.018 0.000 0.219 142 G HA3 -0.254 3.717 3.960 0.018 0.000 0.219 142 G C 1.551 176.475 174.900 0.041 0.000 1.150 142 G CA 0.842 45.958 45.100 0.027 0.000 0.763 142 G HN 0.319 nan 8.290 nan 0.000 0.561 143 L N 0.371 121.645 121.223 0.085 0.000 2.492 143 L HA 0.314 4.665 4.340 0.018 0.000 0.223 143 L C 1.975 178.957 176.870 0.186 0.000 1.132 143 L CA -0.054 54.861 54.840 0.126 0.000 0.850 143 L CB -0.226 41.923 42.059 0.150 0.000 0.966 143 L HN 0.296 nan 8.230 nan 0.000 0.454 144 A N -0.248 122.604 122.820 0.053 0.000 2.240 144 A HA 0.506 4.836 4.320 0.018 0.000 0.292 144 A C 1.506 179.052 177.584 -0.064 0.000 1.121 144 A CA 0.227 52.188 52.037 -0.127 0.000 0.851 144 A CB 0.096 18.718 19.000 -0.629 0.000 1.167 144 A HN 0.212 nan 8.150 nan 0.000 0.503 145 G N -0.626 108.123 108.800 -0.084 0.000 2.476 145 G HA2 -0.037 3.934 3.960 0.018 0.000 0.218 145 G HA3 -0.037 3.934 3.960 0.018 0.000 0.218 145 G C 0.933 175.811 174.900 -0.037 0.000 1.164 145 G CA 1.240 46.311 45.100 -0.049 0.000 0.768 145 G HN 0.647 nan 8.290 nan 0.000 0.560 146 V N 0.971 120.844 119.914 -0.069 0.000 3.524 146 V HA 0.286 4.416 4.120 0.018 0.000 0.303 146 V C 0.106 176.257 176.094 0.096 0.000 1.130 146 V CA 1.137 63.445 62.300 0.015 0.000 1.225 146 V CB 0.977 32.794 31.823 -0.010 0.000 1.056 146 V HN 0.560 nan 8.190 nan 0.000 0.495 147 I N 0.966 121.673 120.570 0.229 0.000 2.693 147 I HA 0.325 4.505 4.170 0.018 0.000 0.271 147 I C -2.873 173.309 176.117 0.109 0.000 1.408 147 I CA -2.080 59.297 61.300 0.129 0.000 1.179 147 I CB 0.373 38.407 38.000 0.056 0.000 1.497 147 I HN 0.296 nan 8.210 nan 0.000 0.434 148 P HA 0.113 nan 4.420 nan 0.000 0.261 148 P C -0.415 176.797 177.300 -0.146 0.000 1.203 148 P CA 0.149 62.988 63.100 -0.436 0.000 0.767 148 P CB 0.527 31.770 31.700 -0.761 0.000 0.785 149 Q N 2.567 122.345 119.800 -0.036 0.000 2.286 149 Q HA 0.107 4.458 4.340 0.018 0.000 0.265 149 Q C -0.207 175.766 176.000 -0.044 0.000 1.080 149 Q CA 0.170 55.962 55.803 -0.019 0.000 0.906 149 Q CB 0.168 28.922 28.738 0.025 0.000 1.227 149 Q HN 0.495 nan 8.270 nan 0.000 0.409 150 T N -0.431 114.079 114.554 -0.074 0.000 3.003 150 T HA 0.291 4.651 4.350 0.018 0.000 0.261 150 T C 1.466 176.126 174.700 -0.066 0.000 1.003 150 T CA 0.260 62.312 62.100 -0.081 0.000 0.917 150 T CB 0.410 69.191 68.868 -0.146 0.000 1.084 150 T HN 0.537 nan 8.240 nan 0.000 0.522 151 A N 1.524 124.311 122.820 -0.056 0.000 2.119 151 A HA 0.305 4.636 4.320 0.018 0.000 0.217 151 A C 1.104 178.682 177.584 -0.011 0.000 1.153 151 A CA 0.264 52.278 52.037 -0.037 0.000 0.692 151 A CB -0.128 18.854 19.000 -0.029 0.000 0.799 151 A HN 0.480 nan 8.150 nan 0.000 0.458 152 R N -2.348 118.151 120.500 -0.001 0.000 2.668 152 R HA 0.329 4.679 4.340 0.018 0.000 0.272 152 R C -1.088 175.226 176.300 0.024 0.000 1.019 152 R CA -0.706 55.402 56.100 0.013 0.000 0.894 152 R CB 1.357 31.665 30.300 0.013 0.000 1.228 152 R HN 0.244 nan 8.270 nan 0.000 0.460 153 C N 1.910 121.227 119.300 0.029 0.000 2.563 153 C HA 0.102 4.573 4.460 0.018 0.000 0.411 153 C C 1.882 176.894 174.990 0.037 0.000 1.386 153 C CA 0.467 59.507 59.018 0.036 0.000 1.703 153 C CB -0.394 27.363 27.740 0.028 0.000 2.596 153 C HN 0.931 nan 8.230 nan 0.000 0.605 154 A N 4.888 127.737 122.820 0.048 0.000 2.119 154 A HA -0.025 4.306 4.320 0.018 0.000 0.217 154 A C 2.353 179.964 177.584 0.045 0.000 1.153 154 A CA 1.407 53.477 52.037 0.056 0.000 0.692 154 A CB -0.306 18.740 19.000 0.078 0.000 0.799 154 A HN 0.978 nan 8.150 nan 0.000 0.458 155 R N -0.702 119.818 120.500 0.034 0.000 2.072 155 R HA -0.031 4.319 4.340 0.018 0.000 0.214 155 R C 2.068 178.379 176.300 0.019 0.000 1.168 155 R CA 1.583 57.698 56.100 0.025 0.000 1.020 155 R CB -0.296 30.015 30.300 0.018 0.000 0.914 155 R HN 0.642 nan 8.270 nan 0.000 0.449 156 C N -1.583 117.727 119.300 0.016 0.000 2.912 156 C HA 0.552 5.023 4.460 0.018 0.000 0.274 156 C C 1.441 176.439 174.990 0.014 0.000 1.248 156 C CA 0.085 59.110 59.018 0.012 0.000 1.694 156 C CB 0.198 27.942 27.740 0.007 0.000 2.024 156 C HN 0.742 nan 8.230 nan 0.000 0.605 157 G N 0.958 109.768 108.800 0.018 0.000 2.176 157 G HA2 0.078 4.049 3.960 0.018 0.000 0.253 157 G HA3 0.078 4.049 3.960 0.018 0.000 0.253 157 G C 0.318 175.227 174.900 0.016 0.000 0.979 157 G CA 0.274 45.385 45.100 0.017 0.000 0.641 157 G HN 1.599 nan 8.290 nan 0.000 0.530 158 A N 1.062 123.891 122.820 0.016 0.000 2.511 158 A HA 0.584 4.915 4.320 0.018 0.000 0.242 158 A C -1.295 176.300 177.584 0.019 0.000 1.069 158 A CA -0.195 51.852 52.037 0.016 0.000 0.763 158 A CB 0.101 19.112 19.000 0.017 0.000 1.001 158 A HN 0.226 nan 8.150 nan 0.000 0.498 159 P HA 0.174 nan 4.420 nan 0.000 0.269 159 P C -0.697 176.615 177.300 0.020 0.000 1.209 159 P CA 0.274 63.383 63.100 0.016 0.000 0.776 159 P CB 0.264 31.972 31.700 0.013 0.000 0.876 160 D N -0.618 119.791 120.400 0.016 0.000 2.705 160 D HA -0.108 4.543 4.640 0.018 0.000 0.240 160 D C -1.961 174.359 176.300 0.034 0.000 1.137 160 D CA 0.332 54.343 54.000 0.018 0.000 0.677 160 D CB -1.650 39.162 40.800 0.021 0.000 1.049 160 D HN 0.340 nan 8.370 nan 0.000 0.427 161 P HA 0.093 nan 4.420 nan 0.000 0.269 161 P C 0.379 177.727 177.300 0.079 0.000 1.209 161 P CA 0.269 63.414 63.100 0.076 0.000 0.776 161 P CB 0.809 32.553 31.700 0.074 0.000 0.876 162 E N -0.448 119.810 120.200 0.097 0.000 2.601 162 E HA 0.096 4.457 4.350 0.018 0.000 0.219 162 E C 0.181 176.691 176.600 -0.149 0.000 0.964 162 E CA -0.120 56.272 56.400 -0.014 0.000 1.050 162 E CB 0.290 29.925 29.700 -0.109 0.000 1.068 162 E HN 0.578 nan 8.360 nan 0.000 0.496 163 H N 0.588 119.630 119.070 -0.046 0.000 2.670 163 H HA 0.320 4.882 4.556 0.011 0.000 0.361 163 H C -2.447 172.713 175.328 -0.280 0.000 1.169 163 H CA -2.309 53.619 56.048 -0.199 0.000 1.198 163 H CB 1.671 31.359 29.762 -0.124 0.000 1.700 163 H HN -0.126 nan 8.280 nan 0.000 0.542 164 P HA -0.059 nan 4.420 nan 0.000 0.268 164 P C -0.150 177.150 177.300 -0.000 0.000 1.208 164 P CA 0.239 63.168 63.100 -0.285 0.000 0.777 164 P CB 0.598 32.098 31.700 -0.333 0.000 0.875 165 D N 2.508 122.968 120.400 0.101 0.000 2.434 165 D HA 0.247 4.897 4.640 0.018 0.000 0.275 165 D C -1.903 174.471 176.300 0.122 0.000 1.172 165 D CA -2.391 51.673 54.000 0.106 0.000 0.916 165 D CB 0.282 41.160 40.800 0.131 0.000 1.041 165 D HN -0.000 nan 8.370 nan 0.000 0.501 166 P HA -0.075 nan 4.420 nan 0.000 0.218 166 P C 1.333 178.693 177.300 0.100 0.000 1.146 166 P CA 0.853 64.011 63.100 0.097 0.000 0.813 166 P CB 0.378 32.118 31.700 0.067 0.000 0.778 167 L N -2.810 118.468 121.223 0.091 0.000 2.354 167 L HA 0.189 4.539 4.340 0.018 0.000 0.212 167 L C 2.074 179.006 176.870 0.104 0.000 1.091 167 L CA 1.256 56.146 54.840 0.084 0.000 0.828 167 L CB -0.500 41.598 42.059 0.064 0.000 0.973 167 L HN 0.041 nan 8.230 nan 0.000 0.461 168 G N -2.354 106.526 108.800 0.134 0.000 3.342 168 G HA2 0.284 4.255 3.960 0.018 0.000 0.252 168 G HA3 0.284 4.255 3.960 0.018 0.000 0.252 168 G C 1.123 176.186 174.900 0.271 0.000 1.011 168 G CA 0.456 45.660 45.100 0.173 0.000 0.869 168 G HN 0.302 nan 8.290 nan 0.000 0.514 169 G N 0.119 109.067 108.800 0.248 0.000 2.180 169 G HA2 -0.326 3.645 3.960 0.018 0.000 0.263 169 G HA3 -0.326 3.645 3.960 0.018 0.000 0.263 169 G C 0.678 175.721 174.900 0.237 0.000 0.989 169 G CA 1.190 46.461 45.100 0.284 0.000 0.692 169 G HN 0.598 nan 8.290 nan 0.000 0.526 170 Q N -1.155 118.769 119.800 0.206 0.000 3.014 170 Q HA 0.764 5.115 4.340 0.018 0.000 0.208 170 Q C 0.585 176.671 176.000 0.143 0.000 1.154 170 Q CA -0.272 55.601 55.803 0.116 0.000 0.459 170 Q CB 0.557 29.361 28.738 0.111 0.000 5.395 170 Q HN 0.386 nan 8.270 nan 0.000 0.328 171 L N 0.851 122.142 121.223 0.114 0.000 2.401 171 L HA 0.497 4.848 4.340 0.018 0.000 0.266 171 L C -1.120 175.807 176.870 0.096 0.000 0.991 171 L CA -0.522 54.396 54.840 0.129 0.000 0.818 171 L CB 1.847 43.976 42.059 0.116 0.000 1.321 171 L HN 0.319 nan 8.230 nan 0.000 0.413 172 L N 1.483 122.763 121.223 0.095 0.000 2.334 172 L HA 0.567 4.918 4.340 0.018 0.000 0.272 172 L C 0.191 177.115 176.870 0.091 0.000 1.020 172 L CA -0.801 54.080 54.840 0.068 0.000 0.812 172 L CB 1.979 44.057 42.059 0.032 0.000 1.264 172 L HN 0.753 nan 8.230 nan 0.000 0.439 173 C N -0.574 118.754 119.300 0.046 0.000 2.480 173 C HA 0.288 4.759 4.460 0.018 0.000 0.358 173 C C 1.990 176.943 174.990 -0.061 0.000 1.309 173 C CA -0.049 59.003 59.018 0.057 0.000 2.465 173 C CB 0.941 28.699 27.740 0.029 0.000 2.379 173 C HN 0.977 nan 8.230 nan 0.000 0.642 174 S N 0.474 116.139 115.700 -0.060 0.000 2.419 174 S HA -0.163 4.317 4.470 0.018 0.000 0.233 174 S C 1.441 175.884 174.600 -0.261 0.000 1.016 174 S CA 1.394 59.390 58.200 -0.341 0.000 0.974 174 S CB -0.557 62.638 63.200 -0.010 0.000 0.786 174 S HN 0.884 nan 8.310 nan 0.000 0.492 175 K N -0.033 120.292 120.400 -0.125 0.000 2.305 175 K HA 0.205 4.536 4.320 0.018 0.000 0.199 175 K C 1.669 178.218 176.600 -0.086 0.000 1.047 175 K CA 0.889 57.124 56.287 -0.088 0.000 0.976 175 K CB -0.170 32.303 32.500 -0.044 0.000 0.765 175 K HN 0.437 nan 8.250 nan 0.000 0.474 176 C N 0.609 119.856 119.300 -0.089 0.000 2.634 176 C HA 0.322 4.793 4.460 0.018 0.000 0.268 176 C C 1.227 176.164 174.990 -0.090 0.000 1.322 176 C CA -0.955 58.024 59.018 -0.066 0.000 1.737 176 C CB -0.452 27.269 27.740 -0.033 0.000 1.976 176 C HN 0.347 nan 8.230 nan 0.000 0.547 177 A N 0.534 123.252 122.820 -0.170 0.000 2.340 177 A HA 0.617 4.947 4.320 0.018 0.000 0.268 177 A C 1.044 178.535 177.584 -0.154 0.000 1.100 177 A CA 0.517 52.443 52.037 -0.186 0.000 0.803 177 A CB 0.294 19.072 19.000 -0.371 0.000 1.043 177 A HN 0.516 nan 8.150 nan 0.000 0.488 178 A N 2.034 124.805 122.820 -0.082 0.000 2.303 178 A HA 0.506 4.836 4.320 0.018 0.000 0.217 178 A C 0.489 178.058 177.584 -0.026 0.000 1.205 178 A CA 0.222 52.229 52.037 -0.050 0.000 0.875 178 A CB -0.110 18.875 19.000 -0.024 0.000 0.910 178 A HN 0.667 nan 8.150 nan 0.000 0.501 179 L N 0.051 121.267 121.223 -0.011 0.000 2.303 179 L HA 0.464 4.814 4.340 0.018 0.000 0.266 179 L C -2.521 174.423 176.870 0.123 0.000 1.011 179 L CA -2.586 52.269 54.840 0.025 0.000 0.818 179 L CB 1.617 43.672 42.059 -0.007 0.000 1.326 179 L HN -0.068 nan 8.230 nan 0.000 0.435 180 P HA 0.250 nan 4.420 nan 0.000 0.274 180 P C -2.662 174.607 177.300 -0.051 0.000 1.256 180 P CA -1.508 61.646 63.100 0.090 0.000 0.795 180 P CB -0.417 31.299 31.700 0.026 0.000 1.038 181 P HA 0.106 nan 4.420 nan 0.000 0.272 181 P C -0.508 176.646 177.300 -0.244 0.000 1.230 181 P CA -0.035 62.715 63.100 -0.582 0.000 0.788 181 P CB 0.163 31.526 31.700 -0.563 0.000 0.949 182 Y N 1.094 121.308 120.300 -0.144 0.000 2.597 182 Y HA 0.061 4.623 4.550 0.019 0.000 0.336 182 Y C -1.122 174.740 175.900 -0.062 0.000 1.216 182 Y CA -1.723 56.337 58.100 -0.066 0.000 1.463 182 Y CB -0.675 37.761 38.460 -0.041 0.000 1.303 182 Y HN 0.323 nan 8.280 nan 0.000 0.576 183 P HA -0.060 nan 4.420 nan 0.000 0.266 183 P C -2.077 175.252 177.300 0.049 0.000 1.193 183 P CA -0.951 62.188 63.100 0.065 0.000 0.770 183 P CB 0.177 31.902 31.700 0.042 0.000 0.836 184 P HA -0.227 nan 4.420 nan 0.000 0.216 184 P C 1.193 178.504 177.300 0.018 0.000 1.150 184 P CA 2.044 65.156 63.100 0.021 0.000 0.843 184 P CB -0.318 31.389 31.700 0.011 0.000 0.787 185 A N -0.824 121.996 122.820 -0.001 0.000 1.929 185 A HA -0.105 4.226 4.320 0.018 0.000 0.216 185 A C 2.335 179.918 177.584 -0.000 0.000 1.176 185 A CA 1.471 53.503 52.037 -0.007 0.000 0.628 185 A CB -1.560 17.410 19.000 -0.050 0.000 0.816 185 A HN 0.031 nan 8.150 nan 0.000 0.444 186 V N 0.089 119.976 119.914 -0.045 0.000 2.343 186 V HA -0.248 3.883 4.120 0.018 0.000 0.247 186 V C 2.512 178.551 176.094 -0.091 0.000 1.051 186 V CA 1.832 64.062 62.300 -0.118 0.000 1.036 186 V CB -0.705 30.983 31.823 -0.226 0.000 0.654 186 V HN 0.579 nan 8.190 nan 0.000 0.451 187 L N 0.174 121.377 121.223 -0.034 0.000 2.046 187 L HA -0.234 4.117 4.340 0.018 0.000 0.208 187 L C 2.418 179.294 176.870 0.011 0.000 1.077 187 L CA 2.485 57.326 54.840 0.002 0.000 0.747 187 L CB -0.521 41.570 42.059 0.054 0.000 0.896 187 L HN 0.513 nan 8.230 nan 0.000 0.432 188 D N -0.673 119.765 120.400 0.064 0.000 2.144 188 D HA -0.299 4.352 4.640 0.018 0.000 0.199 188 D C 2.016 178.400 176.300 0.139 0.000 0.984 188 D CA 1.258 55.340 54.000 0.137 0.000 0.834 188 D CB -0.101 40.773 40.800 0.123 0.000 0.955 188 D HN 0.301 nan 8.370 nan 0.000 0.465 189 F N 0.584 120.502 119.950 -0.054 0.000 2.098 189 F HA 0.039 4.576 4.527 0.018 0.000 0.294 189 F C 1.903 177.549 175.800 -0.258 0.000 1.107 189 F CA 1.013 58.949 58.000 -0.108 0.000 1.234 189 F CB -0.249 38.690 39.000 -0.101 0.000 1.002 189 F HN -0.051 nan 8.300 nan 0.000 0.472 190 L N 0.259 121.382 121.223 -0.167 0.000 2.081 190 L HA -0.241 4.109 4.340 0.018 0.000 0.212 190 L C 2.530 179.174 176.870 -0.376 0.000 1.080 190 L CA 1.582 56.220 54.840 -0.336 0.000 0.754 190 L CB -0.630 41.313 42.059 -0.194 0.000 0.893 190 L HN 0.141 nan 8.230 nan 0.000 0.433 191 R N -1.600 118.681 120.500 -0.364 0.000 2.153 191 R HA -0.031 4.320 4.340 0.018 0.000 0.218 191 R C 1.612 177.443 176.300 -0.782 0.000 1.072 191 R CA 0.751 56.510 56.100 -0.568 0.000 0.990 191 R CB 0.018 29.891 30.300 -0.712 0.000 0.889 191 R HN 0.469 nan 8.270 nan 0.000 0.452 192 H N -1.652 117.269 119.070 -0.249 0.000 3.241 192 H HA 0.320 4.886 4.556 0.018 0.000 0.260 192 H C 1.613 176.743 175.328 -0.330 0.000 1.084 192 H CA 0.425 56.337 56.048 -0.227 0.000 1.203 192 H CB 0.580 30.256 29.762 -0.142 0.000 1.524 192 H HN 0.156 nan 8.280 nan 0.000 0.521 193 A N 1.246 123.737 122.820 -0.549 0.000 1.917 193 A HA -0.156 4.175 4.320 0.018 0.000 0.219 193 A C 2.484 179.860 177.584 -0.347 0.000 1.182 193 A CA 1.961 53.561 52.037 -0.728 0.000 0.633 193 A CB -0.871 17.068 19.000 -1.769 0.000 0.819 193 A HN 0.160 nan 8.150 nan 0.000 0.448 194 V N -0.775 118.989 119.914 -0.249 0.000 2.407 194 V HA -0.235 3.896 4.120 0.018 0.000 0.248 194 V C 2.606 178.650 176.094 -0.083 0.000 1.055 194 V CA 2.393 64.627 62.300 -0.111 0.000 1.049 194 V CB -0.726 31.052 31.823 -0.076 0.000 0.662 194 V HN 0.545 nan 8.190 nan 0.000 0.455 195 R N -1.271 119.181 120.500 -0.080 0.000 2.195 195 R HA 0.190 4.541 4.340 0.018 0.000 0.197 195 R C 1.299 177.569 176.300 -0.050 0.000 0.990 195 R CA -0.274 55.798 56.100 -0.046 0.000 1.048 195 R CB 0.114 30.404 30.300 -0.017 0.000 0.997 195 R HN 0.313 nan 8.270 nan 0.000 0.502 196 R N 1.980 122.446 120.500 -0.056 0.000 2.619 196 R HA -0.057 4.293 4.340 0.018 0.000 0.268 196 R C -0.082 176.166 176.300 -0.087 0.000 0.990 196 R CA 0.576 56.638 56.100 -0.064 0.000 1.092 196 R CB 0.435 30.698 30.300 -0.061 0.000 0.935 196 R HN 0.131 nan 8.270 nan 0.000 0.415 197 T N -0.038 114.464 114.554 -0.087 0.000 2.903 197 T HA 0.025 4.386 4.350 0.018 0.000 0.314 197 T C 1.617 176.206 174.700 -0.186 0.000 1.078 197 T CA -0.289 61.740 62.100 -0.118 0.000 1.114 197 T CB 1.168 69.974 68.868 -0.103 0.000 0.987 197 T HN 0.517 nan 8.240 nan 0.000 0.548 198 V N 1.344 121.089 119.914 -0.281 0.000 2.343 198 V HA -0.123 4.007 4.120 0.018 0.000 0.247 198 V C 2.670 178.314 176.094 -0.751 0.000 1.051 198 V CA 1.895 63.867 62.300 -0.546 0.000 1.036 198 V CB -1.112 30.334 31.823 -0.628 0.000 0.654 198 V HN 0.970 nan 8.190 nan 0.000 0.451 199 R N 0.631 120.853 120.500 -0.464 0.000 2.091 199 R HA -0.097 4.254 4.340 0.018 0.000 0.238 199 R C 2.376 178.637 176.300 -0.065 0.000 1.136 199 R CA 1.903 57.857 56.100 -0.244 0.000 0.959 199 R CB -0.769 29.468 30.300 -0.104 0.000 0.856 199 R HN 0.643 nan 8.270 nan 0.000 0.437 200 A N -0.284 122.499 122.820 -0.061 0.000 1.933 200 A HA -0.121 4.210 4.320 0.018 0.000 0.218 200 A C 2.156 179.794 177.584 0.090 0.000 1.175 200 A CA 1.885 53.929 52.037 0.011 0.000 0.628 200 A CB -0.455 18.535 19.000 -0.016 0.000 0.814 200 A HN 0.413 nan 8.150 nan 0.000 0.444 201 S N -0.906 114.841 115.700 0.077 0.000 2.402 201 S HA -0.016 4.465 4.470 0.018 0.000 0.229 201 S C 1.578 176.525 174.600 0.578 0.000 1.021 201 S CA 0.818 59.178 58.200 0.267 0.000 0.974 201 S CB -0.536 62.755 63.200 0.151 0.000 0.800 201 S HN 0.631 nan 8.310 nan 0.000 0.484 202 F N 1.604 121.706 119.950 0.252 0.000 2.234 202 F HA -0.078 4.459 4.527 0.017 0.000 0.299 202 F C 2.308 178.249 175.800 0.236 0.000 1.087 202 F CA 0.611 58.799 58.000 0.313 0.000 1.340 202 F CB -0.119 38.974 39.000 0.156 0.000 1.031 202 F HN 0.300 nan 8.300 nan 0.000 0.500 203 E N -0.424 119.974 120.200 0.330 0.000 2.481 203 E HA -0.119 4.241 4.350 0.018 0.000 0.195 203 E C 0.811 177.471 176.600 0.100 0.000 1.047 203 E CA 0.177 56.676 56.400 0.166 0.000 0.867 203 E CB 0.118 29.884 29.700 0.110 0.000 0.858 203 E HN 0.349 nan 8.360 nan 0.000 0.513 204 Q N 1.307 121.197 119.800 0.150 0.000 2.831 204 Q HA 0.159 4.510 4.340 0.018 0.000 0.366 204 Q C -2.513 173.426 176.000 -0.101 0.000 0.899 204 Q CA -2.058 53.773 55.803 0.046 0.000 0.987 204 Q CB 0.833 29.625 28.738 0.090 0.000 1.382 204 Q HN 0.006 nan 8.270 nan 0.000 0.403 205 P HA -0.030 nan 4.420 nan 0.000 0.268 205 P C -0.221 176.489 177.300 -0.983 0.000 1.205 205 P CA 0.083 62.390 63.100 -1.322 0.000 0.771 205 P CB 1.190 32.240 31.700 -1.082 0.000 0.858 206 V N 6.104 125.214 119.914 -1.339 0.000 2.583 206 V HA 0.158 4.288 4.120 0.018 0.000 0.287 206 V C -1.753 174.032 176.094 -0.515 0.000 1.051 206 V CA -1.479 60.433 62.300 -0.648 0.000 1.010 206 V CB 0.434 31.966 31.823 -0.485 0.000 0.988 206 V HN 0.573 nan 8.190 nan 0.000 0.478 207 P HA 0.048 nan 4.420 nan 0.000 0.268 207 P C 0.804 178.012 177.300 -0.153 0.000 1.208 207 P CA 0.057 63.032 63.100 -0.210 0.000 0.777 207 P CB 0.479 32.096 31.700 -0.139 0.000 0.875 208 S N 1.311 116.950 115.700 -0.101 0.000 2.428 208 S HA -0.129 4.351 4.470 0.018 0.000 0.230 208 S C 1.847 176.445 174.600 -0.004 0.000 1.014 208 S CA 0.854 59.032 58.200 -0.037 0.000 0.957 208 S CB -1.200 61.994 63.200 -0.010 0.000 0.784 208 S HN 0.450 nan 8.310 nan 0.000 0.499 209 A N 2.018 124.827 122.820 -0.018 0.000 1.978 209 A HA -0.092 4.239 4.320 0.018 0.000 0.220 209 A C 1.785 179.373 177.584 0.006 0.000 1.170 209 A CA 1.642 53.679 52.037 0.001 0.000 0.636 209 A CB -0.568 18.427 19.000 -0.008 0.000 0.810 209 A HN 0.540 nan 8.150 nan 0.000 0.448 210 D N -1.203 119.183 120.400 -0.023 0.000 2.350 210 D HA 0.052 4.702 4.640 0.018 0.000 0.213 210 D C 1.941 178.219 176.300 -0.038 0.000 1.031 210 D CA 0.222 54.204 54.000 -0.031 0.000 0.861 210 D CB -0.122 40.635 40.800 -0.072 0.000 0.926 210 D HN 0.446 nan 8.370 nan 0.000 0.520 211 R N 0.595 121.091 120.500 -0.007 0.000 2.090 211 R HA -0.038 4.312 4.340 0.018 0.000 0.228 211 R C -0.625 175.756 176.300 0.135 0.000 1.110 211 R CA 0.853 56.964 56.100 0.019 0.000 0.973 211 R CB -0.896 29.475 30.300 0.118 0.000 0.869 211 R HN 0.181 nan 8.270 nan 0.000 0.440 212 P HA -0.126 nan 4.420 nan 0.000 0.216 212 P C 0.884 178.302 177.300 0.197 0.000 1.150 212 P CA 1.574 64.823 63.100 0.248 0.000 0.837 212 P CB 0.043 31.840 31.700 0.162 0.000 0.786 213 A N -0.719 122.174 122.820 0.122 0.000 1.972 213 A HA -0.158 4.172 4.320 0.018 0.000 0.219 213 A C 2.167 179.781 177.584 0.050 0.000 1.169 213 A CA 1.346 53.455 52.037 0.120 0.000 0.635 213 A CB -1.563 17.509 19.000 0.120 0.000 0.810 213 A HN 0.127 nan 8.150 nan 0.000 0.446 214 L N -2.769 118.423 121.223 -0.053 0.000 2.044 214 L HA -0.178 4.172 4.340 0.018 0.000 0.205 214 L C 2.607 179.475 176.870 -0.003 0.000 1.075 214 L CA 1.230 55.987 54.840 -0.138 0.000 0.747 214 L CB -0.579 41.239 42.059 -0.402 0.000 0.903 214 L HN 0.605 nan 8.230 nan 0.000 0.435 215 W N 0.088 121.454 121.300 0.111 0.000 2.363 215 W HA -0.162 4.506 4.660 0.012 0.000 0.296 215 W C 2.779 179.381 176.519 0.137 0.000 1.212 215 W CA 0.149 57.568 57.345 0.124 0.000 1.260 215 W CB -0.124 29.373 29.460 0.063 0.000 1.131 215 W HN -0.012 nan 8.180 nan 0.000 0.530 216 R N 0.151 120.852 120.500 0.334 0.000 2.075 216 R HA -0.059 4.292 4.340 0.018 0.000 0.232 216 R C 2.206 178.666 176.300 0.266 0.000 1.126 216 R CA 1.550 57.807 56.100 0.261 0.000 0.963 216 R CB -1.674 28.754 30.300 0.213 0.000 0.858 216 R HN 0.214 nan 8.270 nan 0.000 0.435 217 A N 1.230 124.208 122.820 0.263 0.000 1.877 217 A HA -0.157 4.174 4.320 0.018 0.000 0.216 217 A C 2.197 179.972 177.584 0.319 0.000 1.186 217 A CA 1.358 53.563 52.037 0.279 0.000 0.620 217 A CB -0.702 18.443 19.000 0.242 0.000 0.822 217 A HN 0.223 nan 8.150 nan 0.000 0.443 218 L N 0.185 121.609 121.223 0.336 0.000 1.989 218 L HA -0.211 4.140 4.340 0.018 0.000 0.211 218 L C 2.362 179.464 176.870 0.386 0.000 1.071 218 L CA 2.871 57.872 54.840 0.268 0.000 0.749 218 L CB -0.745 41.426 42.059 0.187 0.000 0.890 218 L HN 0.640 nan 8.230 nan 0.000 0.431 219 E N -0.795 119.666 120.200 0.434 0.000 2.077 219 E HA -0.315 4.046 4.350 0.018 0.000 0.193 219 E C 2.196 178.989 176.600 0.322 0.000 0.989 219 E CA 1.368 58.030 56.400 0.437 0.000 0.800 219 E CB -0.092 29.787 29.700 0.297 0.000 0.746 219 E HN 0.332 nan 8.360 nan 0.000 0.452 220 K N 0.289 120.858 120.400 0.281 0.000 2.026 220 K HA -0.173 4.157 4.320 0.018 0.000 0.208 220 K C 1.839 178.584 176.600 0.242 0.000 1.048 220 K CA 1.550 57.978 56.287 0.235 0.000 0.929 220 K CB -0.784 31.847 32.500 0.218 0.000 0.713 220 K HN 0.223 nan 8.250 nan 0.000 0.439 221 F N 0.184 120.212 119.950 0.130 0.000 2.134 221 F HA -0.154 4.383 4.527 0.016 0.000 0.299 221 F C 1.758 177.595 175.800 0.061 0.000 1.097 221 F CA 1.378 59.430 58.000 0.087 0.000 1.264 221 F CB -0.346 38.697 39.000 0.073 0.000 1.001 221 F HN -0.130 nan 8.300 nan 0.000 0.479 222 V N -0.304 119.660 119.914 0.083 0.000 2.358 222 V HA -0.282 3.849 4.120 0.018 0.000 0.246 222 V C 2.323 178.397 176.094 -0.032 0.000 1.047 222 V CA 2.305 64.555 62.300 -0.083 0.000 1.035 222 V CB -1.044 30.756 31.823 -0.039 0.000 0.658 222 V HN 0.411 nan 8.190 nan 0.000 0.452 223 T N 0.008 114.625 114.554 0.104 0.000 2.665 223 T HA -0.202 4.159 4.350 0.018 0.000 0.268 223 T C 1.927 176.663 174.700 0.059 0.000 1.035 223 T CA 1.838 64.042 62.100 0.173 0.000 1.151 223 T CB -0.295 68.685 68.868 0.187 0.000 0.862 223 T HN 0.271 nan 8.240 nan 0.000 0.438 224 V N 1.214 121.122 119.914 -0.010 0.000 2.427 224 V HA -0.099 4.032 4.120 0.018 0.000 0.248 224 V C 2.519 178.528 176.094 -0.141 0.000 1.051 224 V CA 1.466 63.733 62.300 -0.055 0.000 1.048 224 V CB -0.388 31.412 31.823 -0.038 0.000 0.666 224 V HN 0.446 nan 8.190 nan 0.000 0.456 225 Q N -1.046 118.584 119.800 -0.283 0.000 2.396 225 Q HA 0.229 4.579 4.340 0.018 0.000 0.209 225 Q C 0.238 176.098 176.000 -0.234 0.000 0.906 225 Q CA 0.393 55.989 55.803 -0.346 0.000 0.927 225 Q CB 1.109 29.430 28.738 -0.695 0.000 1.069 225 Q HN 0.474 nan 8.270 nan 0.000 0.523 226 V N 0.339 120.157 119.914 -0.160 0.000 2.555 226 V HA 0.615 4.746 4.120 0.018 0.000 0.302 226 V C 0.317 176.383 176.094 -0.045 0.000 1.038 226 V CA -0.935 61.297 62.300 -0.113 0.000 0.887 226 V CB 1.697 33.439 31.823 -0.135 0.000 0.991 226 V HN 0.178 nan 8.190 nan 0.000 0.434 227 G N 1.795 110.545 108.800 -0.083 0.000 2.503 227 G HA2 0.579 4.549 3.960 0.018 0.000 0.257 227 G HA3 0.579 4.549 3.960 0.018 0.000 0.257 227 G C 0.268 175.082 174.900 -0.143 0.000 1.214 227 G CA 0.352 45.395 45.100 -0.095 0.000 0.839 227 G HN 1.683 nan 8.290 nan 0.000 0.559 228 G N -2.026 106.673 108.800 -0.169 0.000 2.721 228 G HA2 0.343 4.314 3.960 0.018 0.000 0.686 228 G HA3 0.343 4.314 3.960 0.018 0.000 0.686 228 G C 0.272 174.906 174.900 -0.442 0.000 1.236 228 G CA -0.360 44.603 45.100 -0.229 0.000 0.786 228 G HN 1.817 nan 8.290 nan 0.000 0.616 229 V N 2.300 122.009 119.914 -0.341 0.000 4.045 229 V HA 0.626 4.756 4.120 0.018 0.000 0.265 229 V C 1.049 176.738 176.094 -0.675 0.000 0.889 229 V CA 1.139 63.227 62.300 -0.354 0.000 0.887 229 V CB 0.147 nan 31.823 nan 0.000 1.193 229 V HN 1.306 nan 8.190 nan 0.000 0.406 230 H N -0.397 118.743 119.070 0.116 0.000 3.275 230 H HA 0.307 4.873 4.556 0.018 0.000 0.326 230 H C 0.869 176.268 175.328 0.117 0.000 1.096 230 H CA 0.026 56.186 56.048 0.186 0.000 1.579 230 H CB 1.462 31.461 29.762 0.395 0.000 1.834 230 H HN 0.692 nan 8.280 nan 0.000 0.510 231 S N 2.043 117.866 115.700 0.205 0.000 2.407 231 S HA -0.180 4.300 4.470 0.018 0.000 0.235 231 S C 1.973 176.663 174.600 0.150 0.000 1.036 231 S CA 1.540 59.825 58.200 0.141 0.000 1.013 231 S CB -0.068 63.204 63.200 0.121 0.000 0.820 231 S HN 0.804 nan 8.310 nan 0.000 0.476 232 W N 3.249 124.618 121.300 0.115 0.000 2.355 232 W HA -0.104 4.566 4.660 0.018 0.000 0.309 232 W C 1.659 178.191 176.519 0.021 0.000 1.206 232 W CA 0.967 58.352 57.345 0.067 0.000 1.284 232 W CB -0.678 28.855 29.460 0.121 0.000 1.145 232 W HN 0.193 nan 8.180 nan 0.000 0.502 233 R N 0.518 120.722 120.500 -0.493 0.000 2.117 233 R HA -0.196 4.154 4.340 0.018 0.000 0.243 233 R C 2.087 178.151 176.300 -0.393 0.000 1.143 233 R CA 1.757 57.516 56.100 -0.570 0.000 0.968 233 R CB -0.817 29.418 30.300 -0.109 0.000 0.863 233 R HN 0.342 nan 8.270 nan 0.000 0.444 234 Q N 0.503 120.171 119.800 -0.220 0.000 2.226 234 Q HA -0.059 4.291 4.340 0.018 0.000 0.204 234 Q C 2.051 177.906 176.000 -0.242 0.000 0.975 234 Q CA 1.088 56.787 55.803 -0.173 0.000 0.866 234 Q CB -0.137 28.550 28.738 -0.085 0.000 0.915 234 Q HN 0.411 nan 8.270 nan 0.000 0.440 235 L N -0.215 120.809 121.223 -0.331 0.000 2.607 235 L HA 0.132 4.483 4.340 0.018 0.000 0.228 235 L C 0.449 177.004 176.870 -0.524 0.000 1.123 235 L CA -0.295 54.330 54.840 -0.359 0.000 0.890 235 L CB 0.389 42.264 42.059 -0.307 0.000 1.103 235 L HN -0.162 nan 8.230 nan 0.000 0.468 236 V N 1.593 121.102 119.914 -0.675 0.000 2.655 236 V HA 0.089 4.219 4.120 0.018 0.000 0.300 236 V C -1.372 174.311 176.094 -0.685 0.000 1.044 236 V CA -1.116 60.682 62.300 -0.837 0.000 1.095 236 V CB 0.301 31.644 31.823 -0.800 0.000 0.952 236 V HN 0.098 nan 8.190 nan 0.000 0.485 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 62.749 63.100 -0.585 0.000 0.800 237 P CB 0.000 31.303 31.700 -0.662 0.000 0.726