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 2d6p_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALFSAQSPYI NPIIPFTGPI QGGLQEGLQV TLQGTTKSFA QRFVVNFQXX DATA SEQUENCE XXGNDIAFHF NPRFEEGGYV VCNTKQNGQW GPEERKMQMP FQKGMPFELC DATA SEQUENCE FLVQRSEFKV MVNKKFFVQY QHRVPYHLVD TIAVSGCLKL SFITFQTQ 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 0.000 177.231 177.584 -0.589 0.000 1.274 2 A CA 0.000 51.843 52.037 -0.323 0.000 0.836 2 A CB 0.000 18.829 19.000 -0.285 0.000 0.831 3 L N 2.419 123.335 121.223 -0.511 0.000 2.295 3 L HA 0.757 5.096 4.340 -0.002 0.000 0.285 3 L C -0.769 175.783 176.870 -0.530 0.000 1.035 3 L CA -0.538 54.038 54.840 -0.439 0.000 0.806 3 L CB 1.209 43.170 42.059 -0.163 0.000 1.214 3 L HN 0.643 nan 8.230 nan 0.000 0.426 4 F N 0.044 120.013 119.950 0.032 0.000 2.507 4 F HA 0.484 5.010 4.527 -0.002 0.000 0.327 4 F C 0.514 176.341 175.800 0.045 0.000 1.068 4 F CA -0.917 57.101 58.000 0.030 0.000 0.965 4 F CB 1.832 40.847 39.000 0.025 0.000 1.192 4 F HN 0.365 nan 8.300 nan 0.000 0.476 5 S N 0.567 116.403 115.700 0.226 0.000 2.457 5 S HA 0.688 5.156 4.470 -0.002 0.000 0.289 5 S C 0.285 174.971 174.600 0.142 0.000 1.163 5 S CA -0.222 58.077 58.200 0.165 0.000 1.078 5 S CB 1.455 64.723 63.200 0.114 0.000 0.987 5 S HN 0.846 nan 8.310 nan 0.000 0.482 6 A N 2.746 125.646 122.820 0.134 0.000 1.887 6 A HA 0.217 4.535 4.320 -0.002 0.000 0.212 6 A C 1.105 178.715 177.584 0.044 0.000 1.198 6 A CA 0.312 52.396 52.037 0.078 0.000 0.628 6 A CB -0.391 18.650 19.000 0.069 0.000 0.847 6 A HN 0.839 nan 8.150 nan 0.000 0.449 7 Q N 0.657 120.486 119.800 0.048 0.000 2.230 7 Q HA 0.473 4.812 4.340 -0.002 0.000 0.253 7 Q C -0.874 175.156 176.000 0.051 0.000 0.919 7 Q CA -0.499 55.293 55.803 -0.018 0.000 0.908 7 Q CB 1.066 29.680 28.738 -0.208 0.000 1.245 7 Q HN 0.405 nan 8.270 nan 0.000 0.437 8 S N 4.358 120.047 115.700 -0.017 0.000 2.572 8 S HA 0.251 4.720 4.470 -0.002 0.000 0.279 8 S C -2.176 172.402 174.600 -0.037 0.000 1.341 8 S CA -0.895 57.291 58.200 -0.022 0.000 1.043 8 S CB 0.467 63.638 63.200 -0.048 0.000 0.887 8 S HN 0.555 nan 8.310 nan 0.000 0.516 9 P HA 0.206 nan 4.420 nan 0.000 0.274 9 P C -1.287 175.953 177.300 -0.101 0.000 1.246 9 P CA -0.384 62.709 63.100 -0.012 0.000 0.795 9 P CB 0.279 31.959 31.700 -0.033 0.000 1.006 10 Y N 0.735 121.130 120.300 0.159 0.000 2.350 10 Y HA 0.261 4.812 4.550 0.000 0.000 0.340 10 Y C 0.785 176.681 175.900 -0.008 0.000 1.006 10 Y CA -0.652 57.476 58.100 0.046 0.000 1.166 10 Y CB 0.571 38.983 38.460 -0.081 0.000 1.168 10 Y HN 0.036 nan 8.280 nan 0.000 0.502 11 I N 3.450 124.098 120.570 0.130 0.000 2.336 11 I HA 0.137 4.306 4.170 -0.002 0.000 0.292 11 I C 0.110 176.247 176.117 0.033 0.000 0.991 11 I CA -1.034 60.317 61.300 0.086 0.000 1.227 11 I CB 0.859 38.893 38.000 0.057 0.000 1.366 11 I HN 0.780 nan 8.210 nan 0.000 0.466 12 N N 4.113 122.818 118.700 0.007 0.000 2.688 12 N HA -0.141 4.598 4.740 -0.002 0.000 0.258 12 N C -2.375 173.092 175.510 -0.072 0.000 1.016 12 N CA -0.108 52.919 53.050 -0.038 0.000 0.747 12 N CB -0.945 37.534 38.487 -0.013 0.000 0.895 12 N HN 0.513 nan 8.380 nan 0.000 0.543 13 P HA 0.139 nan 4.420 nan 0.000 0.275 13 P C 0.065 177.303 177.300 -0.103 0.000 1.228 13 P CA -0.042 62.911 63.100 -0.245 0.000 0.786 13 P CB 0.793 32.009 31.700 -0.806 0.000 0.927 14 I N 3.001 123.577 120.570 0.010 0.000 2.396 14 I HA 0.124 4.293 4.170 -0.002 0.000 0.289 14 I C 0.821 176.990 176.117 0.085 0.000 1.056 14 I CA -0.473 60.851 61.300 0.041 0.000 1.365 14 I CB 0.072 38.105 38.000 0.054 0.000 1.407 14 I HN 0.094 nan 8.210 nan 0.000 0.509 15 I N 8.233 128.832 120.570 0.047 0.000 2.416 15 I HA 0.227 4.396 4.170 -0.002 0.000 0.288 15 I C -1.616 174.531 176.117 0.050 0.000 1.051 15 I CA -2.130 59.207 61.300 0.061 0.000 1.375 15 I CB -0.139 37.875 38.000 0.024 0.000 1.407 15 I HN 0.425 nan 8.210 nan 0.000 0.516 16 P HA 0.286 nan 4.420 nan 0.000 0.280 16 P C -1.005 176.357 177.300 0.104 0.000 1.244 16 P CA -0.190 62.949 63.100 0.066 0.000 0.784 16 P CB 0.848 32.567 31.700 0.031 0.000 0.913 17 F N 2.052 121.971 119.950 -0.052 0.000 2.480 17 F HA 0.563 5.090 4.527 0.001 0.000 0.329 17 F C -0.758 174.983 175.800 -0.098 0.000 1.091 17 F CA -0.126 57.824 58.000 -0.083 0.000 0.972 17 F CB 2.001 40.939 39.000 -0.102 0.000 1.150 17 F HN 0.202 nan 8.300 nan 0.000 0.467 18 T N 4.027 117.911 114.554 -1.117 0.000 2.928 18 T HA 0.722 5.071 4.350 -0.002 0.000 0.296 18 T C -0.561 173.345 174.700 -1.324 0.000 1.000 18 T CA -0.754 60.764 62.100 -0.971 0.000 0.989 18 T CB 1.300 69.912 68.868 -0.428 0.000 1.005 18 T HN 0.987 nan 8.240 nan 0.000 0.442 19 G N 3.308 111.469 108.800 -1.065 0.000 2.718 19 G HA2 0.751 4.710 3.960 -0.002 0.000 0.295 19 G HA3 0.751 4.710 3.960 -0.002 0.000 0.295 19 G C -3.315 171.519 174.900 -0.110 0.000 1.421 19 G CA -1.495 43.245 45.100 -0.599 0.000 0.902 19 G HN 0.419 nan 8.290 nan 0.000 0.501 20 P HA 0.401 nan 4.420 nan 0.000 0.278 20 P C -0.430 176.957 177.300 0.145 0.000 1.238 20 P CA -0.330 62.830 63.100 0.101 0.000 0.794 20 P CB 1.695 33.443 31.700 0.079 0.000 0.955 21 I N 2.133 122.750 120.570 0.078 0.000 2.307 21 I HA 0.204 4.373 4.170 -0.002 0.000 0.289 21 I C 1.084 177.159 176.117 -0.070 0.000 1.021 21 I CA -0.675 60.588 61.300 -0.063 0.000 1.224 21 I CB 0.780 38.846 38.000 0.111 0.000 1.376 21 I HN 0.344 nan 8.210 nan 0.000 0.470 22 Q N 4.665 124.367 119.800 -0.163 0.000 2.286 22 Q HA 0.111 4.449 4.340 -0.002 0.000 0.290 22 Q C 1.289 177.269 176.000 -0.034 0.000 1.049 22 Q CA 1.283 57.038 55.803 -0.082 0.000 0.923 22 Q CB 0.548 29.222 28.738 -0.107 0.000 1.183 22 Q HN 0.967 nan 8.270 nan 0.000 0.383 23 G N 2.648 111.452 108.800 0.007 0.000 2.189 23 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.267 23 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.267 23 G C 0.534 175.473 174.900 0.064 0.000 0.975 23 G CA 0.205 45.326 45.100 0.034 0.000 0.644 23 G HN 1.611 nan 8.290 nan 0.000 0.537 24 G N -1.219 107.622 108.800 0.069 0.000 2.860 24 G HA2 0.008 3.967 3.960 -0.002 0.000 0.553 24 G HA3 0.008 3.967 3.960 -0.002 0.000 0.553 24 G C 0.125 175.107 174.900 0.137 0.000 1.439 24 G CA -0.303 44.867 45.100 0.116 0.000 0.879 24 G HN 1.294 nan 8.290 nan 0.000 0.545 25 L N 0.683 122.018 121.223 0.186 0.000 2.529 25 L HA 0.176 4.515 4.340 -0.002 0.000 0.287 25 L C 0.828 177.763 176.870 0.110 0.000 1.241 25 L CA 0.460 55.392 54.840 0.154 0.000 0.857 25 L CB 0.230 42.393 42.059 0.173 0.000 1.113 25 L HN 0.611 nan 8.230 nan 0.000 0.504 26 Q N 1.836 121.602 119.800 -0.057 0.000 2.456 26 Q HA 0.277 4.616 4.340 -0.002 0.000 0.283 26 Q C -0.964 174.808 176.000 -0.380 0.000 1.084 26 Q CA -0.754 55.000 55.803 -0.081 0.000 0.801 26 Q CB 2.230 30.985 28.738 0.028 0.000 1.434 26 Q HN 0.496 nan 8.270 nan 0.000 0.419 27 E N -0.278 119.719 120.200 -0.338 0.000 2.415 27 E HA 0.238 4.587 4.350 -0.002 0.000 0.263 27 E C 0.523 177.036 176.600 -0.145 0.000 0.995 27 E CA 1.185 57.388 56.400 -0.328 0.000 0.915 27 E CB 0.131 29.773 29.700 -0.096 0.000 0.951 27 E HN 0.822 nan 8.360 nan 0.000 0.449 28 G N 3.468 112.186 108.800 -0.138 0.000 2.217 28 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.246 28 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.246 28 G C 0.023 174.917 174.900 -0.011 0.000 0.990 28 G CA 0.150 45.222 45.100 -0.047 0.000 0.627 28 G HN 0.530 nan 8.290 nan 0.000 0.522 29 L N 1.348 122.555 121.223 -0.026 0.000 2.453 29 L HA 0.624 4.963 4.340 -0.002 0.000 0.272 29 L C 0.364 177.294 176.870 0.101 0.000 1.182 29 L CA 0.374 55.251 54.840 0.061 0.000 0.858 29 L CB 1.040 43.147 42.059 0.080 0.000 1.120 29 L HN 0.352 nan 8.230 nan 0.000 0.474 30 Q N 3.386 123.275 119.800 0.148 0.000 2.333 30 Q HA 0.558 4.897 4.340 -0.002 0.000 0.268 30 Q C -1.686 174.434 176.000 0.200 0.000 1.007 30 Q CA -0.719 55.179 55.803 0.159 0.000 0.810 30 Q CB 1.770 30.570 28.738 0.103 0.000 1.264 30 Q HN 0.578 nan 8.270 nan 0.000 0.452 31 V N 3.654 123.726 119.914 0.262 0.000 2.326 31 V HA 0.383 4.502 4.120 -0.002 0.000 0.281 31 V C -0.448 175.784 176.094 0.231 0.000 1.015 31 V CA -0.504 61.938 62.300 0.237 0.000 0.823 31 V CB 1.557 33.658 31.823 0.463 0.000 1.009 31 V HN 0.777 nan 8.190 nan 0.000 0.436 32 T N 6.493 121.102 114.554 0.093 0.000 2.794 32 T HA 0.688 5.037 4.350 -0.002 0.000 0.280 32 T C -0.572 174.163 174.700 0.059 0.000 0.987 32 T CA -0.405 61.751 62.100 0.093 0.000 0.993 32 T CB 1.415 70.354 68.868 0.119 0.000 0.939 32 T HN 0.203 nan 8.240 nan 0.000 0.449 33 L N 3.485 124.722 121.223 0.023 0.000 2.298 33 L HA 0.505 4.844 4.340 -0.002 0.000 0.284 33 L C -0.020 176.680 176.870 -0.284 0.000 1.013 33 L CA -0.452 54.348 54.840 -0.067 0.000 0.824 33 L CB 1.577 43.717 42.059 0.135 0.000 1.221 33 L HN 0.543 nan 8.230 nan 0.000 0.418 34 Q N 1.584 120.920 119.800 -0.773 0.000 2.290 34 Q HA 0.795 5.134 4.340 -0.002 0.000 0.259 34 Q C -0.131 175.337 176.000 -0.888 0.000 0.941 34 Q CA -0.044 55.177 55.803 -0.969 0.000 0.912 34 Q CB 1.766 29.561 28.738 -1.572 0.000 1.244 34 Q HN 0.794 nan 8.270 nan 0.000 0.441 35 G N 1.062 109.199 108.800 -1.105 0.000 2.490 35 G HA2 0.527 4.486 3.960 -0.002 0.000 0.308 35 G HA3 0.527 4.486 3.960 -0.002 0.000 0.308 35 G C -1.438 172.767 174.900 -1.159 0.000 1.286 35 G CA -0.602 43.913 45.100 -0.974 0.000 0.825 35 G HN 0.486 nan 8.290 nan 0.000 0.479 36 T N 0.490 114.688 114.554 -0.593 0.000 2.916 36 T HA 0.609 4.958 4.350 -0.002 0.000 0.298 36 T C -0.501 174.205 174.700 0.010 0.000 1.031 36 T CA -0.369 61.589 62.100 -0.237 0.000 0.993 36 T CB 1.738 70.499 68.868 -0.178 0.000 1.045 36 T HN 0.527 nan 8.240 nan 0.000 0.454 37 T N 3.858 118.496 114.554 0.139 0.000 2.794 37 T HA 0.266 4.615 4.350 -0.002 0.000 0.296 37 T C 0.598 175.266 174.700 -0.053 0.000 0.949 37 T CA -0.509 61.616 62.100 0.042 0.000 1.101 37 T CB 0.400 69.347 68.868 0.132 0.000 0.905 37 T HN 0.368 nan 8.240 nan 0.000 0.516 38 K N 1.796 122.149 120.400 -0.078 0.000 2.286 38 K HA 0.113 4.432 4.320 -0.002 0.000 0.256 38 K C 1.339 177.832 176.600 -0.179 0.000 0.999 38 K CA -0.315 55.919 56.287 -0.088 0.000 0.908 38 K CB 0.306 32.788 32.500 -0.030 0.000 0.981 38 K HN 0.442 nan 8.250 nan 0.000 0.500 39 S N 0.643 116.210 115.700 -0.221 0.000 2.453 39 S HA -0.037 4.432 4.470 -0.002 0.000 0.231 39 S C 0.517 174.649 174.600 -0.780 0.000 1.005 39 S CA 1.053 58.947 58.200 -0.509 0.000 0.949 39 S CB -0.029 62.798 63.200 -0.623 0.000 0.774 39 S HN 0.424 nan 8.310 nan 0.000 0.510 40 F N 1.055 120.920 119.950 -0.141 0.000 2.805 40 F HA 0.490 5.015 4.527 -0.002 0.000 0.317 40 F C 0.678 176.375 175.800 -0.171 0.000 1.146 40 F CA -0.952 56.962 58.000 -0.143 0.000 1.265 40 F CB -0.137 38.811 39.000 -0.085 0.000 0.992 40 F HN -0.037 nan 8.300 nan 0.000 0.511 41 A N 0.752 123.472 122.820 -0.167 0.000 2.567 41 A HA 0.077 4.396 4.320 -0.002 0.000 0.240 41 A C 1.285 178.788 177.584 -0.135 0.000 1.053 41 A CA 0.285 52.224 52.037 -0.164 0.000 0.755 41 A CB 0.494 19.343 19.000 -0.252 0.000 0.978 41 A HN 0.447 nan 8.150 nan 0.000 0.507 42 Q N 1.195 121.033 119.800 0.064 0.000 2.387 42 Q HA 0.131 4.470 4.340 -0.002 0.000 0.208 42 Q C 0.326 176.453 176.000 0.211 0.000 0.935 42 Q CA 1.056 56.944 55.803 0.143 0.000 0.891 42 Q CB 0.337 29.115 28.738 0.066 0.000 1.007 42 Q HN 0.832 nan 8.270 nan 0.000 0.548 43 R N -0.541 120.033 120.500 0.122 0.000 2.739 43 R HA 0.492 4.831 4.340 -0.002 0.000 0.271 43 R C -1.184 175.156 176.300 0.067 0.000 1.010 43 R CA -0.549 55.538 56.100 -0.022 0.000 0.897 43 R CB 1.887 32.125 30.300 -0.103 0.000 1.236 43 R HN -0.021 nan 8.270 nan 0.000 0.466 44 F N -1.794 118.057 119.950 -0.166 0.000 2.664 44 F HA 0.818 5.342 4.527 -0.004 0.000 0.317 44 F C -1.447 174.219 175.800 -0.223 0.000 1.108 44 F CA -1.192 56.707 58.000 -0.168 0.000 0.957 44 F CB 1.302 40.201 39.000 -0.168 0.000 1.365 44 F HN 0.109 nan 8.300 nan 0.000 0.475 45 V N 2.074 122.035 119.914 0.078 0.000 2.638 45 V HA 0.615 4.734 4.120 -0.002 0.000 0.306 45 V C -1.099 175.005 176.094 0.017 0.000 1.052 45 V CA -0.787 61.465 62.300 -0.080 0.000 0.885 45 V CB 1.800 33.613 31.823 -0.017 0.000 0.999 45 V HN 0.787 nan 8.190 nan 0.000 0.424 46 V N 4.592 124.469 119.914 -0.062 0.000 2.409 46 V HA 0.482 4.601 4.120 -0.002 0.000 0.291 46 V C -0.251 175.633 176.094 -0.351 0.000 1.020 46 V CA -0.621 61.591 62.300 -0.147 0.000 0.848 46 V CB 1.639 33.444 31.823 -0.030 0.000 0.990 46 V HN 0.943 nan 8.190 nan 0.000 0.430 47 N N 3.856 122.344 118.700 -0.355 0.000 2.342 47 N HA 0.644 5.383 4.740 -0.002 0.000 0.293 47 N C -1.498 173.748 175.510 -0.440 0.000 1.026 47 N CA -0.539 52.364 53.050 -0.246 0.000 0.857 47 N CB 1.932 40.408 38.487 -0.019 0.000 1.256 47 N HN 0.484 nan 8.380 nan 0.000 0.484 48 F N 2.091 121.976 119.950 -0.107 0.000 2.411 48 F HA 0.352 4.878 4.527 -0.000 0.000 0.352 48 F C 0.648 176.504 175.800 0.094 0.000 1.123 48 F CA -0.450 57.558 58.000 0.014 0.000 1.044 48 F CB 1.224 40.251 39.000 0.044 0.000 1.135 48 F HN 0.397 nan 8.300 nan 0.000 0.461 55 N N 1.458 120.131 118.700 -0.045 0.000 2.389 55 N HA 0.395 5.134 4.740 -0.002 0.000 0.237 55 N C -1.174 174.272 175.510 -0.107 0.000 1.148 55 N CA 0.048 53.053 53.050 -0.074 0.000 0.854 55 N CB 0.769 39.208 38.487 -0.080 0.000 1.115 55 N HN 0.070 nan 8.380 nan 0.000 0.492 56 D N 0.541 120.899 120.400 -0.070 0.000 2.462 56 D HA 0.324 4.963 4.640 -0.002 0.000 0.245 56 D C -0.650 175.639 176.300 -0.019 0.000 1.122 56 D CA -0.278 53.681 54.000 -0.068 0.000 0.864 56 D CB 1.078 41.862 40.800 -0.027 0.000 1.098 56 D HN 0.230 nan 8.370 nan 0.000 0.541 57 I N 2.410 122.948 120.570 -0.053 0.000 2.291 57 I HA 0.252 4.421 4.170 -0.002 0.000 0.292 57 I C 1.504 177.730 176.117 0.182 0.000 1.064 57 I CA -0.380 60.961 61.300 0.068 0.000 1.269 57 I CB 1.577 39.626 38.000 0.082 0.000 1.418 57 I HN 0.407 nan 8.210 nan 0.000 0.485 58 A N 6.989 129.966 122.820 0.262 0.000 1.902 58 A HA -0.105 4.213 4.320 -0.002 0.000 0.217 58 A C 0.654 178.556 177.584 0.530 0.000 1.181 58 A CA 1.571 53.832 52.037 0.373 0.000 0.623 58 A CB 0.047 19.291 19.000 0.406 0.000 0.818 58 A HN 0.570 nan 8.150 nan 0.000 0.443 59 F N -0.526 119.576 119.950 0.253 0.000 2.617 59 F HA 0.537 5.064 4.527 -0.001 0.000 0.325 59 F C -1.168 174.711 175.800 0.131 0.000 1.179 59 F CA -1.981 56.073 58.000 0.089 0.000 0.965 59 F CB 0.929 39.742 39.000 -0.313 0.000 1.232 59 F HN 0.215 nan 8.300 nan 0.000 0.461 60 H N 6.441 125.518 119.070 0.012 0.000 2.551 60 H HA 0.447 5.002 4.556 -0.002 0.000 0.321 60 H C -1.876 173.253 175.328 -0.332 0.000 1.028 60 H CA -0.604 55.378 56.048 -0.111 0.000 1.215 60 H CB 0.825 30.710 29.762 0.204 0.000 1.414 60 H HN 0.491 nan 8.280 nan 0.000 0.480 61 F N 5.436 124.819 119.950 -0.944 0.000 2.332 61 F HA 0.326 4.851 4.527 -0.003 0.000 0.368 61 F C -0.840 174.533 175.800 -0.712 0.000 1.110 61 F CA -0.754 56.815 58.000 -0.718 0.000 1.087 61 F CB 0.564 39.233 39.000 -0.552 0.000 1.235 61 F HN 0.641 nan 8.300 nan 0.000 0.470 62 N N 7.524 125.603 118.700 -1.036 0.000 2.664 62 N HA 0.445 5.184 4.740 -0.002 0.000 0.257 62 N C -3.132 171.812 175.510 -0.943 0.000 1.108 62 N CA -2.126 50.366 53.050 -0.929 0.000 0.822 62 N CB 1.472 39.520 38.487 -0.733 0.000 1.199 62 N HN 0.094 nan 8.380 nan 0.000 0.529 63 P HA 0.230 nan 4.420 nan 0.000 0.271 63 P C -0.988 175.739 177.300 -0.954 0.000 1.216 63 P CA 0.046 62.476 63.100 -1.116 0.000 0.776 63 P CB 0.640 31.475 31.700 -1.441 0.000 0.881 64 R N 2.284 122.221 120.500 -0.940 0.000 2.502 64 R HA 0.341 4.679 4.340 -0.002 0.000 0.298 64 R C -0.757 175.137 176.300 -0.677 0.000 1.018 64 R CA -0.473 55.172 56.100 -0.758 0.000 0.899 64 R CB 0.939 30.682 30.300 -0.928 0.000 1.181 64 R HN 0.377 nan 8.270 nan 0.000 0.444 65 F N 2.395 122.190 119.950 -0.258 0.000 2.733 65 F HA 0.209 4.734 4.527 -0.003 0.000 0.344 65 F C 0.245 175.995 175.800 -0.085 0.000 1.179 65 F CA 0.100 58.019 58.000 -0.135 0.000 1.316 65 F CB 0.180 39.133 39.000 -0.078 0.000 1.577 65 F HN 0.298 nan 8.300 nan 0.000 0.591 66 E N -0.826 119.370 120.200 -0.007 0.000 2.367 66 E HA 0.322 4.671 4.350 -0.002 0.000 0.273 66 E C -0.243 176.439 176.600 0.136 0.000 0.903 66 E CA -1.068 55.368 56.400 0.060 0.000 0.764 66 E CB 1.436 31.159 29.700 0.040 0.000 1.252 66 E HN 0.248 nan 8.360 nan 0.000 0.446 67 E N 0.276 120.553 120.200 0.129 0.000 2.440 67 E HA -0.329 4.020 4.350 -0.002 0.000 0.246 67 E C 0.601 177.275 176.600 0.123 0.000 1.165 67 E CA 0.556 57.030 56.400 0.124 0.000 0.726 67 E CB -1.495 28.288 29.700 0.138 0.000 1.271 67 E HN 1.010 nan 8.360 nan 0.000 0.397 68 G N -1.362 107.501 108.800 0.105 0.000 2.238 68 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.217 68 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.217 68 G C 0.566 175.517 174.900 0.085 0.000 0.996 68 G CA 0.158 45.309 45.100 0.085 0.000 0.632 68 G HN 1.481 nan 8.290 nan 0.000 0.503 69 G N -0.810 108.046 108.800 0.093 0.000 3.439 69 G HA2 0.515 4.474 3.960 -0.002 0.000 0.686 69 G HA3 0.515 4.474 3.960 -0.002 0.000 0.686 69 G C -0.436 174.492 174.900 0.046 0.000 1.075 69 G CA 0.254 45.336 45.100 -0.030 0.000 0.926 69 G HN 2.226 nan 8.290 nan 0.000 0.485 70 Y N -1.045 119.145 120.300 -0.184 0.000 2.670 70 Y HA 0.817 5.366 4.550 -0.002 0.000 0.334 70 Y C -0.802 174.966 175.900 -0.221 0.000 1.185 70 Y CA -1.704 56.314 58.100 -0.138 0.000 1.053 70 Y CB 1.213 39.617 38.460 -0.094 0.000 1.298 70 Y HN 0.754 nan 8.280 nan 0.000 0.459 71 V N 2.332 122.233 119.914 -0.021 0.000 2.531 71 V HA 0.497 4.615 4.120 -0.002 0.000 0.301 71 V C -0.715 175.325 176.094 -0.090 0.000 1.034 71 V CA -0.942 61.212 62.300 -0.244 0.000 0.865 71 V CB 1.580 33.304 31.823 -0.165 0.000 0.995 71 V HN 0.729 nan 8.190 nan 0.000 0.424 72 V N 3.647 123.421 119.914 -0.234 0.000 2.432 72 V HA 0.311 4.430 4.120 -0.002 0.000 0.275 72 V C 0.041 176.049 176.094 -0.144 0.000 1.043 72 V CA -0.215 62.023 62.300 -0.103 0.000 0.925 72 V CB 1.287 33.051 31.823 -0.098 0.000 0.985 72 V HN 0.997 nan 8.190 nan 0.000 0.466 73 C N 5.500 124.810 119.300 0.016 0.000 2.351 73 C HA 0.757 5.216 4.460 -0.002 0.000 0.326 73 C C 0.290 175.317 174.990 0.060 0.000 1.272 73 C CA -0.463 58.570 59.018 0.025 0.000 1.650 73 C CB 0.858 28.661 27.740 0.105 0.000 2.257 73 C HN 0.974 nan 8.230 nan 0.000 0.505 74 N N 0.147 118.884 118.700 0.060 0.000 3.106 74 N HA 0.567 5.306 4.740 -0.002 0.000 0.253 74 N C -1.640 174.195 175.510 0.541 0.000 1.506 74 N CA -0.225 53.040 53.050 0.357 0.000 0.876 74 N CB 2.235 40.903 38.487 0.303 0.000 1.452 74 N HN 0.582 nan 8.380 nan 0.000 0.542 75 T N 0.795 115.721 114.554 0.620 0.000 2.921 75 T HA 0.372 4.721 4.350 -0.002 0.000 0.297 75 T C -0.853 173.999 174.700 0.253 0.000 1.013 75 T CA -0.587 61.798 62.100 0.474 0.000 0.990 75 T CB 1.506 70.634 68.868 0.434 0.000 1.023 75 T HN 0.332 nan 8.240 nan 0.000 0.447 76 K N 2.853 123.191 120.400 -0.103 0.000 2.240 76 K HA 0.393 4.712 4.320 -0.002 0.000 0.271 76 K C -0.759 175.702 176.600 -0.231 0.000 1.018 76 K CA -0.504 55.465 56.287 -0.530 0.000 0.874 76 K CB 0.748 32.561 32.500 -1.145 0.000 1.098 76 K HN 0.576 nan 8.250 nan 0.000 0.458 77 Q N 3.036 122.733 119.800 -0.172 0.000 2.310 77 Q HA 0.207 4.546 4.340 -0.002 0.000 0.270 77 Q C -0.943 174.991 176.000 -0.110 0.000 1.025 77 Q CA -0.637 55.113 55.803 -0.089 0.000 0.772 77 Q CB 1.473 30.201 28.738 -0.016 0.000 1.253 77 Q HN 0.767 nan 8.270 nan 0.000 0.450 78 N N 1.544 120.185 118.700 -0.099 0.000 2.725 78 N HA -0.261 4.477 4.740 -0.002 0.000 0.251 78 N C 0.456 175.897 175.510 -0.115 0.000 1.031 78 N CA 0.450 53.449 53.050 -0.085 0.000 0.720 78 N CB -0.778 37.679 38.487 -0.050 0.000 0.930 78 N HN 1.107 nan 8.380 nan 0.000 0.543 79 G N -1.213 107.478 108.800 -0.182 0.000 2.168 79 G HA2 -0.345 3.613 3.960 -0.002 0.000 0.257 79 G HA3 -0.345 3.613 3.960 -0.002 0.000 0.257 79 G C -0.341 174.415 174.900 -0.240 0.000 0.997 79 G CA 0.438 45.410 45.100 -0.214 0.000 0.708 79 G HN 0.442 nan 8.290 nan 0.000 0.520 80 Q N -0.976 118.675 119.800 -0.248 0.000 2.331 80 Q HA 0.445 4.784 4.340 -0.002 0.000 0.267 80 Q C -0.445 175.433 176.000 -0.202 0.000 1.006 80 Q CA -0.701 55.007 55.803 -0.159 0.000 0.818 80 Q CB 1.211 29.920 28.738 -0.048 0.000 1.276 80 Q HN 0.427 nan 8.270 nan 0.000 0.450 81 W N 1.384 122.686 121.300 0.004 0.000 2.266 81 W HA 0.405 5.063 4.660 -0.003 0.000 0.317 81 W C 1.231 177.775 176.519 0.041 0.000 1.310 81 W CA -0.239 57.113 57.345 0.012 0.000 1.207 81 W CB 0.806 30.259 29.460 -0.013 0.000 1.199 81 W HN 0.723 nan 8.180 nan 0.000 0.544 82 G N 3.759 112.764 108.800 0.342 0.000 2.570 82 G HA2 0.346 4.304 3.960 -0.002 0.000 0.276 82 G HA3 0.346 4.304 3.960 -0.002 0.000 0.276 82 G C -2.303 172.734 174.900 0.228 0.000 1.346 82 G CA -1.107 44.138 45.100 0.242 0.000 1.034 82 G HN 0.259 nan 8.290 nan 0.000 0.512 83 P HA 0.172 nan 4.420 nan 0.000 0.271 83 P C -0.497 176.903 177.300 0.168 0.000 1.216 83 P CA 0.053 63.236 63.100 0.138 0.000 0.776 83 P CB 1.133 32.895 31.700 0.103 0.000 0.881 84 E N 1.496 121.770 120.200 0.124 0.000 2.331 84 E HA 0.151 4.500 4.350 -0.002 0.000 0.272 84 E C -0.264 176.417 176.600 0.135 0.000 1.036 84 E CA -0.319 56.157 56.400 0.128 0.000 0.864 84 E CB 0.720 30.452 29.700 0.054 0.000 1.035 84 E HN 0.416 nan 8.360 nan 0.000 0.408 85 E N 2.860 123.177 120.200 0.195 0.000 2.063 85 E HA 0.200 4.549 4.350 -0.002 0.000 0.265 85 E C -0.731 175.943 176.600 0.125 0.000 0.919 85 E CA -0.307 56.197 56.400 0.173 0.000 0.756 85 E CB 1.023 30.890 29.700 0.278 0.000 1.120 85 E HN 0.100 nan 8.360 nan 0.000 0.414 86 R N 2.509 123.047 120.500 0.062 0.000 2.229 86 R HA 0.224 4.562 4.340 -0.002 0.000 0.328 86 R C -0.234 176.080 176.300 0.024 0.000 1.009 86 R CA -0.828 55.301 56.100 0.049 0.000 0.864 86 R CB 0.899 31.178 30.300 -0.036 0.000 1.085 86 R HN 0.069 nan 8.270 nan 0.000 0.453 87 K N 3.536 123.959 120.400 0.038 0.000 2.267 87 K HA 0.156 4.475 4.320 -0.002 0.000 0.282 87 K C 0.033 176.680 176.600 0.078 0.000 1.078 87 K CA -0.186 56.090 56.287 -0.019 0.000 0.903 87 K CB 0.729 33.099 32.500 -0.217 0.000 1.111 87 K HN 0.384 nan 8.250 nan 0.000 0.475 88 M N 4.315 123.938 119.600 0.039 0.000 3.742 88 M HA 0.142 4.621 4.480 -0.002 0.000 0.197 88 M C -0.587 175.770 176.300 0.095 0.000 1.417 88 M CA 0.475 55.812 55.300 0.062 0.000 1.653 88 M CB -1.433 31.159 32.600 -0.013 0.000 1.079 88 M HN 0.632 nan 8.290 nan 0.000 0.558 89 Q N 1.445 121.338 119.800 0.155 0.000 2.403 89 Q HA 0.434 4.773 4.340 -0.002 0.000 0.267 89 Q C -1.882 174.208 176.000 0.150 0.000 0.991 89 Q CA -0.588 55.307 55.803 0.153 0.000 0.906 89 Q CB 2.330 31.174 28.738 0.176 0.000 1.422 89 Q HN 0.320 nan 8.270 nan 0.000 0.400 90 M N 6.401 126.007 119.600 0.010 0.000 2.055 90 M HA 0.420 4.899 4.480 -0.002 0.000 0.347 90 M C -2.189 174.011 176.300 -0.167 0.000 1.123 90 M CA -1.967 53.252 55.300 -0.135 0.000 1.035 90 M CB 1.199 33.684 32.600 -0.191 0.000 1.484 90 M HN 0.495 nan 8.290 nan 0.000 0.428 91 P HA 0.139 nan 4.420 nan 0.000 0.251 91 P C -0.584 176.379 177.300 -0.562 0.000 1.223 91 P CA 0.514 63.281 63.100 -0.555 0.000 0.796 91 P CB 0.066 31.131 31.700 -1.058 0.000 1.068 92 F N 0.106 119.949 119.950 -0.179 0.000 2.411 92 F HA 0.529 5.056 4.527 -0.000 0.000 0.324 92 F C 0.934 176.838 175.800 0.173 0.000 1.086 92 F CA -0.527 57.479 58.000 0.010 0.000 1.028 92 F CB 0.910 39.950 39.000 0.067 0.000 1.284 92 F HN -0.331 nan 8.300 nan 0.000 0.501 93 Q N 0.580 120.628 119.800 0.415 0.000 2.289 93 Q HA 0.262 4.601 4.340 -0.002 0.000 0.270 93 Q C -1.288 174.780 176.000 0.114 0.000 1.038 93 Q CA -1.118 54.843 55.803 0.263 0.000 0.812 93 Q CB 2.696 31.511 28.738 0.128 0.000 1.300 93 Q HN 0.473 nan 8.270 nan 0.000 0.427 94 K N 0.562 120.898 120.400 -0.106 0.000 2.491 94 K HA 0.081 4.400 4.320 -0.002 0.000 0.279 94 K C 0.902 177.392 176.600 -0.183 0.000 1.026 94 K CA 1.186 57.291 56.287 -0.304 0.000 1.070 94 K CB 0.151 32.384 32.500 -0.445 0.000 0.887 94 K HN 0.977 nan 8.250 nan 0.000 0.481 95 G N 2.271 110.975 108.800 -0.161 0.000 2.253 95 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.251 95 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.251 95 G C 0.044 174.909 174.900 -0.059 0.000 0.998 95 G CA -0.233 44.790 45.100 -0.129 0.000 0.621 95 G HN 0.422 nan 8.290 nan 0.000 0.524 96 M N 2.083 121.681 119.600 -0.003 0.000 2.264 96 M HA 0.433 4.911 4.480 -0.002 0.000 0.352 96 M C -2.062 174.285 176.300 0.077 0.000 1.173 96 M CA -3.120 52.198 55.300 0.031 0.000 1.075 96 M CB 0.808 33.440 32.600 0.053 0.000 1.621 96 M HN 0.011 nan 8.290 nan 0.000 0.457 97 P HA 0.319 nan 4.420 nan 0.000 0.272 97 P C -1.199 176.124 177.300 0.038 0.000 1.230 97 P CA 0.003 63.053 63.100 -0.084 0.000 0.788 97 P CB 0.295 31.913 31.700 -0.137 0.000 0.949 98 F N -2.335 117.600 119.950 -0.025 0.000 2.645 98 F HA 0.649 5.175 4.527 -0.003 0.000 0.310 98 F C -0.922 174.847 175.800 -0.052 0.000 1.102 98 F CA -1.511 56.496 58.000 0.011 0.000 0.952 98 F CB 1.642 40.778 39.000 0.226 0.000 1.326 98 F HN 0.256 nan 8.300 nan 0.000 0.456 99 E N 2.248 122.552 120.200 0.173 0.000 2.176 99 E HA 0.574 4.923 4.350 -0.002 0.000 0.267 99 E C -2.162 174.543 176.600 0.175 0.000 0.893 99 E CA -1.028 55.420 56.400 0.081 0.000 0.761 99 E CB 1.959 31.655 29.700 -0.007 0.000 1.133 99 E HN 0.784 nan 8.360 nan 0.000 0.409 100 L N 5.960 127.291 121.223 0.180 0.000 2.343 100 L HA 0.474 4.813 4.340 -0.002 0.000 0.278 100 L C -1.697 175.050 176.870 -0.207 0.000 0.996 100 L CA -0.620 54.216 54.840 -0.007 0.000 0.831 100 L CB 1.348 43.479 42.059 0.121 0.000 1.232 100 L HN 0.691 nan 8.230 nan 0.000 0.413 101 C N 5.784 124.888 119.300 -0.326 0.000 2.340 101 C HA 0.686 5.145 4.460 -0.002 0.000 0.323 101 C C -0.847 173.940 174.990 -0.338 0.000 1.260 101 C CA -0.658 58.231 59.018 -0.216 0.000 1.464 101 C CB -0.191 27.517 27.740 -0.055 0.000 2.156 101 C HN 0.687 nan 8.230 nan 0.000 0.476 102 F N 6.180 126.208 119.950 0.131 0.000 2.411 102 F HA 0.591 5.117 4.527 -0.001 0.000 0.352 102 F C -0.026 175.875 175.800 0.169 0.000 1.123 102 F CA -0.751 57.356 58.000 0.179 0.000 1.044 102 F CB 1.291 40.434 39.000 0.237 0.000 1.135 102 F HN 0.373 nan 8.300 nan 0.000 0.461 103 L N 4.978 126.387 121.223 0.311 0.000 2.305 103 L HA 0.617 4.955 4.340 -0.002 0.000 0.284 103 L C -0.930 175.996 176.870 0.093 0.000 1.013 103 L CA -0.636 54.308 54.840 0.173 0.000 0.819 103 L CB 1.400 43.526 42.059 0.111 0.000 1.227 103 L HN 0.352 nan 8.230 nan 0.000 0.417 104 V N 6.279 126.167 119.914 -0.043 0.000 2.372 104 V HA 0.338 4.456 4.120 -0.002 0.000 0.261 104 V C 0.356 176.268 176.094 -0.305 0.000 1.055 104 V CA -0.318 61.790 62.300 -0.321 0.000 0.930 104 V CB 0.291 31.812 31.823 -0.503 0.000 1.031 104 V HN 0.811 nan 8.190 nan 0.000 0.479 105 Q N 3.046 122.712 119.800 -0.224 0.000 2.252 105 Q HA 0.446 4.785 4.340 -0.002 0.000 0.256 105 Q C 1.183 177.161 176.000 -0.036 0.000 1.020 105 Q CA -0.894 54.836 55.803 -0.121 0.000 0.913 105 Q CB 1.845 30.545 28.738 -0.063 0.000 1.286 105 Q HN 0.572 nan 8.270 nan 0.000 0.480 106 R N 0.314 120.829 120.500 0.025 0.000 2.103 106 R HA -0.157 4.181 4.340 -0.002 0.000 0.242 106 R C 1.218 177.662 176.300 0.239 0.000 1.142 106 R CA 2.408 58.589 56.100 0.136 0.000 0.960 106 R CB 0.023 30.378 30.300 0.091 0.000 0.858 106 R HN 0.640 nan 8.270 nan 0.000 0.439 107 S N -0.744 115.032 115.700 0.127 0.000 2.701 107 S HA 0.150 4.619 4.470 -0.002 0.000 0.242 107 S C -0.597 173.847 174.600 -0.260 0.000 1.025 107 S CA -0.692 57.571 58.200 0.105 0.000 1.016 107 S CB 0.500 63.726 63.200 0.043 0.000 0.977 107 S HN 0.450 nan 8.310 nan 0.000 0.546 108 E N 0.481 120.409 120.200 -0.453 0.000 2.407 108 E HA 0.421 4.770 4.350 -0.002 0.000 0.279 108 E C -1.754 174.528 176.600 -0.530 0.000 1.012 108 E CA -0.867 55.135 56.400 -0.663 0.000 0.800 108 E CB 0.283 29.837 29.700 -0.243 0.000 1.276 108 E HN 0.100 nan 8.360 nan 0.000 0.452 109 F N 1.066 120.814 119.950 -0.337 0.000 2.427 109 F HA 0.344 4.870 4.527 -0.002 0.000 0.352 109 F C 1.105 176.918 175.800 0.022 0.000 1.100 109 F CA -0.256 57.693 58.000 -0.085 0.000 1.191 109 F CB 1.082 39.994 39.000 -0.146 0.000 1.128 109 F HN 0.001 nan 8.300 nan 0.000 0.533 110 K N 3.099 123.658 120.400 0.264 0.000 2.213 110 K HA 0.503 4.822 4.320 -0.002 0.000 0.270 110 K C -1.108 175.658 176.600 0.276 0.000 1.002 110 K CA -0.597 55.864 56.287 0.290 0.000 0.868 110 K CB 1.921 34.569 32.500 0.247 0.000 1.093 110 K HN 0.328 nan 8.250 nan 0.000 0.454 111 V N 5.231 125.264 119.914 0.200 0.000 2.370 111 V HA 0.370 4.489 4.120 -0.002 0.000 0.283 111 V C -0.015 176.048 176.094 -0.053 0.000 1.023 111 V CA -0.696 61.622 62.300 0.030 0.000 0.857 111 V CB 1.283 33.162 31.823 0.094 0.000 0.985 111 V HN 0.667 nan 8.190 nan 0.000 0.443 112 M N 5.188 124.730 119.600 -0.095 0.000 2.364 112 M HA 0.634 5.112 4.480 -0.002 0.000 0.334 112 M C -1.026 175.187 176.300 -0.144 0.000 1.107 112 M CA -0.693 54.574 55.300 -0.055 0.000 0.988 112 M CB 1.872 34.472 32.600 0.001 0.000 1.673 112 M HN 0.303 nan 8.290 nan 0.000 0.441 113 V N 3.867 123.690 119.914 -0.151 0.000 2.444 113 V HA 0.325 4.444 4.120 -0.002 0.000 0.294 113 V C 0.056 176.047 176.094 -0.172 0.000 1.022 113 V CA -0.748 61.393 62.300 -0.265 0.000 0.850 113 V CB 1.519 32.965 31.823 -0.628 0.000 0.992 113 V HN 0.987 nan 8.190 nan 0.000 0.426 114 N N 4.376 123.018 118.700 -0.097 0.000 2.714 114 N HA -0.205 4.534 4.740 -0.002 0.000 0.253 114 N C 0.628 176.120 175.510 -0.030 0.000 1.024 114 N CA 1.114 54.134 53.050 -0.050 0.000 0.726 114 N CB -0.838 37.611 38.487 -0.063 0.000 0.908 114 N HN 0.984 nan 8.380 nan 0.000 0.542 115 K N -2.650 117.740 120.400 -0.016 0.000 3.426 115 K HA -0.257 4.062 4.320 -0.002 0.000 0.315 115 K C -0.321 176.296 176.600 0.027 0.000 1.293 115 K CA 1.536 57.828 56.287 0.008 0.000 0.955 115 K CB -0.617 31.888 32.500 0.009 0.000 1.238 115 K HN 0.488 nan 8.250 nan 0.000 0.441 116 K N 0.472 120.887 120.400 0.025 0.000 2.345 116 K HA 0.311 4.630 4.320 -0.002 0.000 0.255 116 K C -0.413 176.257 176.600 0.118 0.000 0.934 116 K CA -0.914 55.417 56.287 0.074 0.000 0.801 116 K CB 1.025 33.558 32.500 0.055 0.000 1.137 116 K HN 0.052 nan 8.250 nan 0.000 0.424 117 F N 3.370 123.347 119.950 0.044 0.000 2.629 117 F HA -0.076 4.450 4.527 -0.002 0.000 0.377 117 F C 0.298 176.182 175.800 0.141 0.000 1.101 117 F CA 0.494 58.537 58.000 0.071 0.000 1.301 117 F CB 0.313 39.337 39.000 0.039 0.000 1.062 117 F HN 0.650 nan 8.300 nan 0.000 0.583 118 F N 5.793 125.196 119.950 -0.912 0.000 2.549 118 F HA 0.490 5.015 4.527 -0.002 0.000 0.275 118 F C -0.676 174.579 175.800 -0.908 0.000 0.990 118 F CA 0.634 58.227 58.000 -0.679 0.000 1.274 118 F CB 0.218 39.022 39.000 -0.327 0.000 1.064 118 F HN 0.308 nan 8.300 nan 0.000 0.715 119 V N 1.447 120.621 119.914 -1.232 0.000 3.204 119 V HA 0.347 4.466 4.120 -0.002 0.000 0.298 119 V C -1.857 174.131 176.094 -0.177 0.000 1.328 119 V CA -0.544 61.312 62.300 -0.739 0.000 1.035 119 V CB 2.248 33.771 31.823 -0.499 0.000 1.095 119 V HN 0.418 nan 8.190 nan 0.000 0.442 120 Q N 3.288 123.189 119.800 0.169 0.000 2.351 120 Q HA 0.719 5.058 4.340 -0.002 0.000 0.273 120 Q C -1.882 174.240 176.000 0.204 0.000 1.077 120 Q CA -0.771 55.182 55.803 0.250 0.000 0.843 120 Q CB 2.792 31.698 28.738 0.281 0.000 1.367 120 Q HN 0.741 nan 8.270 nan 0.000 0.449 121 Y N 1.619 121.898 120.300 -0.035 0.000 2.315 121 Y HA 0.147 4.696 4.550 -0.002 0.000 0.324 121 Y C -1.188 174.614 175.900 -0.163 0.000 1.062 121 Y CA -0.641 57.389 58.100 -0.116 0.000 1.159 121 Y CB 1.779 40.044 38.460 -0.325 0.000 1.145 121 Y HN 0.776 nan 8.280 nan 0.000 0.442 122 Q N 4.732 124.274 119.800 -0.430 0.000 2.352 122 Q HA 0.205 4.544 4.340 -0.002 0.000 0.260 122 Q C -0.802 174.944 176.000 -0.423 0.000 0.976 122 Q CA -0.485 55.069 55.803 -0.415 0.000 0.881 122 Q CB 0.853 29.440 28.738 -0.251 0.000 1.235 122 Q HN 0.605 nan 8.270 nan 0.000 0.419 123 H N 2.744 121.771 119.070 -0.072 0.000 3.004 123 H HA 0.030 4.585 4.556 -0.002 0.000 0.316 123 H C 0.525 175.856 175.328 0.005 0.000 1.014 123 H CA 0.470 56.541 56.048 0.038 0.000 1.454 123 H CB 0.596 30.398 29.762 0.067 0.000 1.472 123 H HN 0.677 nan 8.280 nan 0.000 0.571 124 R N 1.940 122.551 120.500 0.186 0.000 2.175 124 R HA 0.096 4.435 4.340 -0.002 0.000 0.202 124 R C 0.621 177.013 176.300 0.154 0.000 1.018 124 R CA 0.470 56.651 56.100 0.135 0.000 1.029 124 R CB 0.639 31.033 30.300 0.157 0.000 0.959 124 R HN 0.428 nan 8.270 nan 0.000 0.480 125 V N -0.842 119.195 119.914 0.206 0.000 2.960 125 V HA 0.579 4.697 4.120 -0.002 0.000 0.315 125 V C -2.777 173.399 176.094 0.137 0.000 1.087 125 V CA -3.064 59.325 62.300 0.150 0.000 0.982 125 V CB 2.004 33.916 31.823 0.149 0.000 1.039 125 V HN -0.129 nan 8.190 nan 0.000 0.437 126 P HA 0.223 nan 4.420 nan 0.000 0.269 126 P C -0.154 177.111 177.300 -0.059 0.000 1.215 126 P CA 0.008 63.081 63.100 -0.044 0.000 0.780 126 P CB 0.084 31.768 31.700 -0.027 0.000 0.898 127 Y N -0.035 120.125 120.300 -0.233 0.000 2.373 127 Y HA -0.122 4.426 4.550 -0.003 0.000 0.293 127 Y C 2.072 177.900 175.900 -0.120 0.000 1.129 127 Y CA 1.112 59.047 58.100 -0.276 0.000 1.226 127 Y CB -1.662 36.403 38.460 -0.658 0.000 1.000 127 Y HN 0.412 nan 8.280 nan 0.000 0.549 128 H N 1.030 119.904 119.070 -0.327 0.000 2.457 128 H HA -0.077 4.478 4.556 -0.002 0.000 0.297 128 H C 1.583 176.913 175.328 0.004 0.000 1.092 128 H CA 1.723 57.697 56.048 -0.122 0.000 1.309 128 H CB -0.139 29.465 29.762 -0.264 0.000 1.382 128 H HN 0.434 nan 8.280 nan 0.000 0.535 129 L N 1.219 122.522 121.223 0.134 0.000 2.591 129 L HA 0.075 4.414 4.340 -0.002 0.000 0.228 129 L C 0.302 177.256 176.870 0.140 0.000 1.133 129 L CA -0.124 54.783 54.840 0.111 0.000 0.880 129 L CB 0.393 42.500 42.059 0.079 0.000 1.033 129 L HN -0.075 nan 8.230 nan 0.000 0.450 130 V N 1.464 121.492 119.914 0.189 0.000 2.364 130 V HA 0.116 4.235 4.120 -0.002 0.000 0.272 130 V C 0.010 176.235 176.094 0.217 0.000 1.036 130 V CA -0.263 62.180 62.300 0.237 0.000 0.880 130 V CB 1.191 33.225 31.823 0.351 0.000 0.991 130 V HN 0.331 nan 8.190 nan 0.000 0.460 131 D N 1.526 122.031 120.400 0.174 0.000 2.673 131 D HA 0.156 4.795 4.640 -0.002 0.000 0.278 131 D C -0.035 176.340 176.300 0.125 0.000 1.393 131 D CA -0.236 53.848 54.000 0.141 0.000 0.805 131 D CB 0.786 41.642 40.800 0.094 0.000 1.110 131 D HN 0.411 nan 8.370 nan 0.000 0.476 132 T N 0.957 115.603 114.554 0.152 0.000 3.237 132 T HA 0.285 4.634 4.350 -0.002 0.000 0.319 132 T C -0.954 173.788 174.700 0.070 0.000 1.037 132 T CA -0.609 61.541 62.100 0.085 0.000 1.048 132 T CB 1.835 70.714 68.868 0.018 0.000 1.081 132 T HN 0.040 nan 8.240 nan 0.000 0.455 133 I N 3.003 123.598 120.570 0.042 0.000 2.499 133 I HA 0.794 4.962 4.170 -0.002 0.000 0.296 133 I C -0.298 175.719 176.117 -0.166 0.000 0.992 133 I CA -0.650 60.574 61.300 -0.127 0.000 1.297 133 I CB 1.160 39.201 38.000 0.069 0.000 1.410 133 I HN 0.846 nan 8.210 nan 0.000 0.507 134 A N 7.153 129.842 122.820 -0.218 0.000 2.437 134 A HA 0.678 4.996 4.320 -0.002 0.000 0.293 134 A C -1.548 175.991 177.584 -0.075 0.000 1.038 134 A CA -0.458 51.491 52.037 -0.146 0.000 0.708 134 A CB 1.303 20.226 19.000 -0.129 0.000 1.251 134 A HN 0.350 nan 8.150 nan 0.000 0.409 135 V N 2.026 121.964 119.914 0.040 0.000 2.656 135 V HA 0.872 4.991 4.120 -0.002 0.000 0.307 135 V C 0.178 176.321 176.094 0.082 0.000 1.051 135 V CA -0.031 62.315 62.300 0.076 0.000 0.893 135 V CB 1.567 33.463 31.823 0.122 0.000 0.999 135 V HN 1.401 nan 8.190 nan 0.000 0.426 136 S N 2.126 117.873 115.700 0.077 0.000 2.688 136 S HA 1.012 5.480 4.470 -0.002 0.000 0.275 136 S C -0.129 174.528 174.600 0.096 0.000 1.175 136 S CA 0.032 58.275 58.200 0.071 0.000 0.818 136 S CB 1.709 64.943 63.200 0.056 0.000 1.157 136 S HN 2.422 nan 8.310 nan 0.000 0.482 137 G N -0.559 108.289 108.800 0.079 0.000 2.548 137 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.208 137 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.208 137 G C -0.179 174.772 174.900 0.084 0.000 1.308 137 G CA -0.477 44.682 45.100 0.098 0.000 0.924 137 G HN 1.722 nan 8.290 nan 0.000 0.540 138 C N 1.614 120.982 119.300 0.113 0.000 3.025 138 C HA 0.562 5.021 4.460 -0.002 0.000 0.547 138 C C 0.842 175.834 174.990 0.003 0.000 1.058 138 C CA 0.555 59.612 59.018 0.065 0.000 1.164 138 C CB -2.978 24.807 27.740 0.075 0.000 1.405 138 C HN 0.876 nan 8.230 nan 0.000 0.610 139 L N -0.381 120.806 121.223 -0.060 0.000 2.540 139 L HA 0.784 5.122 4.340 -0.002 0.000 0.256 139 L C -1.082 175.728 176.870 -0.100 0.000 1.001 139 L CA -0.925 53.829 54.840 -0.144 0.000 0.843 139 L CB 1.952 43.779 42.059 -0.386 0.000 1.436 139 L HN 0.282 nan 8.230 nan 0.000 0.410 140 K N 1.770 122.103 120.400 -0.113 0.000 2.259 140 K HA 0.805 5.124 4.320 -0.002 0.000 0.249 140 K C -1.626 174.865 176.600 -0.182 0.000 0.942 140 K CA -0.801 55.415 56.287 -0.119 0.000 0.816 140 K CB 2.466 34.906 32.500 -0.100 0.000 1.155 140 K HN 0.691 nan 8.250 nan 0.000 0.428 141 L N 2.264 123.381 121.223 -0.177 0.000 2.329 141 L HA 0.292 4.631 4.340 -0.002 0.000 0.279 141 L C 0.532 177.272 176.870 -0.217 0.000 1.014 141 L CA -0.645 54.051 54.840 -0.239 0.000 0.814 141 L CB 2.124 44.058 42.059 -0.208 0.000 1.257 141 L HN 0.908 nan 8.230 nan 0.000 0.424 142 S N 2.141 117.669 115.700 -0.287 0.000 2.404 142 S HA 0.198 4.667 4.470 -0.002 0.000 0.223 142 S C -0.169 174.423 174.600 -0.013 0.000 1.040 142 S CA 0.667 58.768 58.200 -0.165 0.000 0.957 142 S CB 0.182 63.264 63.200 -0.197 0.000 0.826 142 S HN 0.557 nan 8.310 nan 0.000 0.491 143 F N -1.164 118.708 119.950 -0.130 0.000 2.773 143 F HA 0.696 5.222 4.527 -0.003 0.000 0.314 143 F C -1.938 173.802 175.800 -0.099 0.000 1.160 143 F CA -1.721 56.218 58.000 -0.100 0.000 0.920 143 F CB 0.810 39.764 39.000 -0.076 0.000 1.323 143 F HN -0.207 nan 8.300 nan 0.000 0.457 144 I N 1.833 122.562 120.570 0.266 0.000 2.500 144 I HA 0.472 4.641 4.170 -0.002 0.000 0.286 144 I C -0.781 175.340 176.117 0.006 0.000 1.063 144 I CA -0.581 60.780 61.300 0.101 0.000 1.062 144 I CB 2.472 40.510 38.000 0.063 0.000 1.223 144 I HN 0.876 nan 8.210 nan 0.000 0.435 145 T N 1.895 116.418 114.554 -0.052 0.000 2.945 145 T HA 0.725 5.073 4.350 -0.002 0.000 0.286 145 T C -0.718 173.713 174.700 -0.449 0.000 1.025 145 T CA -0.639 61.365 62.100 -0.160 0.000 1.039 145 T CB 1.591 70.462 68.868 0.004 0.000 1.068 145 T HN 0.152 nan 8.240 nan 0.000 0.497 146 F N 0.509 120.536 119.950 0.130 0.000 2.499 146 F HA 0.530 5.055 4.527 -0.003 0.000 0.333 146 F C 0.302 176.161 175.800 0.099 0.000 1.138 146 F CA -0.741 57.340 58.000 0.136 0.000 0.945 146 F CB 2.177 41.252 39.000 0.126 0.000 1.181 146 F HN 0.507 nan 8.300 nan 0.000 0.435 147 Q N 1.461 121.402 119.800 0.235 0.000 2.305 147 Q HA 0.539 4.878 4.340 -0.002 0.000 0.271 147 Q C -1.078 175.005 176.000 0.137 0.000 1.046 147 Q CA -0.856 55.040 55.803 0.154 0.000 0.798 147 Q CB 3.164 31.948 28.738 0.077 0.000 1.286 147 Q HN 0.572 nan 8.270 nan 0.000 0.435 148 T N 1.338 115.976 114.554 0.141 0.000 2.949 148 T HA 0.485 4.834 4.350 -0.002 0.000 0.300 148 T C -0.299 174.495 174.700 0.155 0.000 0.988 148 T CA -0.065 62.112 62.100 0.129 0.000 0.993 148 T CB 1.079 70.027 68.868 0.134 0.000 0.984 148 T HN 0.688 nan 8.240 nan 0.000 0.442 149 Q N 0.000 119.848 119.800 0.080 0.000 2.315 149 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 149 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 149 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481