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 3ap5_1_A DATA FIRST_RESID 3 DATA SEQUENCE LSLNNLQNII YNPVIPFVGT IPDQLDPGTL IVIRGHVPSD ADRFQVDLQN DATA SEQUENCE GSSVKPRADV AFHFNPRFKR AGCIVCNTLI NEKWGREEIT YDTPFKREKS DATA SEQUENCE FEIVIMVLKD KFQVAVNGKH TLLYGHRIGP EKIDTLGIYG KVNIHSIGFS DATA SEQUENCE FS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.876 176.870 0.010 0.000 1.165 3 L CA 0.000 54.847 54.840 0.012 0.000 0.813 3 L CB 0.000 42.069 42.059 0.016 0.000 0.961 4 S N 2.872 118.577 115.700 0.008 0.000 2.578 4 S HA 0.730 5.195 4.470 -0.009 0.000 0.283 4 S C 0.290 174.890 174.600 -0.001 0.000 1.195 4 S CA -0.703 57.499 58.200 0.005 0.000 1.050 4 S CB 1.440 64.643 63.200 0.006 0.000 1.012 4 S HN 0.563 nan 8.310 nan 0.000 0.511 5 L N 2.291 123.511 121.223 -0.005 0.000 3.036 5 L HA 0.331 4.666 4.340 -0.009 0.000 0.237 5 L C 0.010 176.872 176.870 -0.013 0.000 1.319 5 L CA -0.524 54.306 54.840 -0.016 0.000 1.112 5 L CB -1.057 40.990 42.059 -0.020 0.000 1.480 5 L HN 0.568 nan 8.230 nan 0.000 0.506 6 N N 0.833 119.531 118.700 -0.004 0.000 2.467 6 N HA 0.095 4.830 4.740 -0.009 0.000 0.262 6 N C 0.467 175.978 175.510 0.002 0.000 1.234 6 N CA -0.053 52.998 53.050 0.002 0.000 0.952 6 N CB 0.301 38.794 38.487 0.009 0.000 1.158 6 N HN 0.071 nan 8.380 nan 0.000 0.463 7 N N -0.712 117.995 118.700 0.012 0.000 2.740 7 N HA -0.185 4.550 4.740 -0.009 0.000 0.248 7 N C -1.138 174.380 175.510 0.014 0.000 1.062 7 N CA 0.393 53.456 53.050 0.023 0.000 0.704 7 N CB -1.492 37.016 38.487 0.035 0.000 0.968 7 N HN 0.462 nan 8.380 nan 0.000 0.547 8 L N 0.316 121.536 121.223 -0.005 0.000 2.410 8 L HA 0.120 4.455 4.340 -0.009 0.000 0.273 8 L C 1.144 178.022 176.870 0.013 0.000 1.152 8 L CA 0.297 55.121 54.840 -0.026 0.000 0.855 8 L CB 0.510 42.531 42.059 -0.063 0.000 1.129 8 L HN 0.341 nan 8.230 nan 0.000 0.463 9 Q N 1.760 121.591 119.800 0.052 0.000 2.605 9 Q HA 0.408 4.743 4.340 -0.009 0.000 0.296 9 Q C -0.515 175.586 176.000 0.169 0.000 1.056 9 Q CA -1.071 54.797 55.803 0.108 0.000 0.778 9 Q CB 1.385 30.215 28.738 0.154 0.000 1.497 9 Q HN 0.529 nan 8.270 nan 0.000 0.443 10 N N -0.319 118.479 118.700 0.163 0.000 2.725 10 N HA -0.176 4.558 4.740 -0.009 0.000 0.251 10 N C -1.179 174.413 175.510 0.138 0.000 1.031 10 N CA 0.557 53.722 53.050 0.192 0.000 0.720 10 N CB -1.322 37.341 38.487 0.292 0.000 0.930 10 N HN 0.481 nan 8.380 nan 0.000 0.543 11 I N 1.034 121.599 120.570 -0.009 0.000 2.416 11 I HA 0.150 4.315 4.170 -0.009 0.000 0.288 11 I C 0.419 176.367 176.117 -0.282 0.000 1.051 11 I CA -0.281 60.882 61.300 -0.230 0.000 1.375 11 I CB 0.500 38.284 38.000 -0.360 0.000 1.407 11 I HN 0.084 nan 8.210 nan 0.000 0.516 12 I N 7.447 127.811 120.570 -0.344 0.000 2.378 12 I HA 0.299 4.464 4.170 -0.009 0.000 0.291 12 I C -0.391 175.463 176.117 -0.438 0.000 0.992 12 I CA -0.812 60.338 61.300 -0.249 0.000 1.154 12 I CB 0.916 38.851 38.000 -0.108 0.000 1.315 12 I HN 0.333 nan 8.210 nan 0.000 0.448 13 Y N 4.614 124.866 120.300 -0.080 0.000 2.342 13 Y HA 0.331 4.876 4.550 -0.008 0.000 0.334 13 Y C 0.952 176.826 175.900 -0.043 0.000 1.067 13 Y CA -0.635 57.410 58.100 -0.092 0.000 1.128 13 Y CB 0.813 39.248 38.460 -0.041 0.000 1.200 13 Y HN 0.557 nan 8.280 nan 0.000 0.464 14 N N 1.224 120.000 118.700 0.127 0.000 2.714 14 N HA -0.150 4.585 4.740 -0.009 0.000 0.252 14 N C -2.701 172.828 175.510 0.032 0.000 1.014 14 N CA 0.256 53.355 53.050 0.081 0.000 0.735 14 N CB -1.225 37.330 38.487 0.112 0.000 0.924 14 N HN 0.428 nan 8.380 nan 0.000 0.540 15 P HA 0.054 nan 4.420 nan 0.000 0.267 15 P C 0.402 177.731 177.300 0.049 0.000 1.200 15 P CA -0.185 62.919 63.100 0.006 0.000 0.772 15 P CB 0.809 32.391 31.700 -0.197 0.000 0.855 16 V N 3.965 123.950 119.914 0.118 0.000 2.572 16 V HA 0.031 4.145 4.120 -0.009 0.000 0.291 16 V C 0.816 176.990 176.094 0.134 0.000 1.039 16 V CA 0.155 62.516 62.300 0.102 0.000 1.055 16 V CB 0.059 31.942 31.823 0.100 0.000 0.969 16 V HN 0.350 nan 8.190 nan 0.000 0.482 17 I N 6.660 127.282 120.570 0.085 0.000 2.377 17 I HA 0.422 4.587 4.170 -0.009 0.000 0.293 17 I C -1.683 174.499 176.117 0.108 0.000 0.987 17 I CA -2.686 58.672 61.300 0.097 0.000 1.185 17 I CB 1.223 39.245 38.000 0.038 0.000 1.341 17 I HN 0.512 nan 8.210 nan 0.000 0.455 18 P HA 0.244 nan 4.420 nan 0.000 0.271 18 P C -1.092 176.318 177.300 0.183 0.000 1.216 18 P CA -0.049 63.180 63.100 0.215 0.000 0.776 18 P CB 0.802 32.713 31.700 0.352 0.000 0.881 19 F N 3.128 123.028 119.950 -0.084 0.000 2.495 19 F HA 0.501 5.024 4.527 -0.005 0.000 0.327 19 F C -1.161 174.571 175.800 -0.113 0.000 1.103 19 F CA -0.705 57.248 58.000 -0.080 0.000 0.949 19 F CB 1.651 40.591 39.000 -0.100 0.000 1.142 19 F HN 0.075 nan 8.300 nan 0.000 0.457 20 V N 5.065 124.533 119.914 -0.742 0.000 2.524 20 V HA 0.767 4.881 4.120 -0.009 0.000 0.297 20 V C -0.236 175.361 176.094 -0.829 0.000 1.035 20 V CA -0.528 61.453 62.300 -0.531 0.000 0.867 20 V CB 1.269 33.023 31.823 -0.114 0.000 1.004 20 V HN 1.070 nan 8.190 nan 0.000 0.426 21 G N 1.781 110.189 108.800 -0.654 0.000 2.620 21 G HA2 0.603 4.558 3.960 -0.009 0.000 0.301 21 G HA3 0.603 4.558 3.960 -0.009 0.000 0.301 21 G C -0.647 174.244 174.900 -0.014 0.000 1.347 21 G CA -0.539 44.351 45.100 -0.350 0.000 0.971 21 G HN 0.476 nan 8.290 nan 0.000 0.488 22 T N 1.956 116.506 114.554 -0.007 0.000 2.851 22 T HA 0.277 4.622 4.350 -0.009 0.000 0.298 22 T C 0.775 175.469 174.700 -0.011 0.000 0.977 22 T CA 0.221 62.321 62.100 -0.001 0.000 1.126 22 T CB 0.628 69.481 68.868 -0.026 0.000 0.916 22 T HN 0.278 nan 8.240 nan 0.000 0.529 23 I N 5.839 126.380 120.570 -0.048 0.000 2.471 23 I HA 0.154 4.319 4.170 -0.009 0.000 0.286 23 I C -1.294 174.666 176.117 -0.263 0.000 1.079 23 I CA -2.052 59.105 61.300 -0.237 0.000 1.398 23 I CB 1.312 39.258 38.000 -0.090 0.000 1.403 23 I HN 0.492 nan 8.210 nan 0.000 0.530 24 P HA -0.017 nan 4.420 nan 0.000 0.226 24 P C -0.202 176.833 177.300 -0.440 0.000 1.153 24 P CA 1.102 64.035 63.100 -0.279 0.000 0.777 24 P CB 0.203 31.803 31.700 -0.166 0.000 0.794 25 D N -2.552 117.438 120.400 -0.684 0.000 2.643 25 D HA 0.138 4.772 4.640 -0.009 0.000 0.283 25 D C -1.149 174.876 176.300 -0.458 0.000 1.242 25 D CA -0.749 52.742 54.000 -0.848 0.000 0.863 25 D CB 1.021 40.794 40.800 -1.713 0.000 1.382 25 D HN -0.269 nan 8.370 nan 0.000 0.444 26 Q N 0.618 120.250 119.800 -0.280 0.000 2.364 26 Q HA 0.290 4.625 4.340 -0.009 0.000 0.267 26 Q C -0.215 175.856 176.000 0.118 0.000 0.999 26 Q CA -0.071 55.699 55.803 -0.055 0.000 0.886 26 Q CB 0.634 29.341 28.738 -0.052 0.000 1.243 26 Q HN 0.388 nan 8.270 nan 0.000 0.415 27 L N 4.771 126.094 121.223 0.166 0.000 2.423 27 L HA 0.191 4.526 4.340 -0.009 0.000 0.249 27 L C -0.407 176.543 176.870 0.133 0.000 1.276 27 L CA -0.523 54.454 54.840 0.229 0.000 1.199 27 L CB -0.247 41.955 42.059 0.237 0.000 1.407 27 L HN 0.593 nan 8.230 nan 0.000 0.410 28 D N 2.372 122.852 120.400 0.133 0.000 2.358 28 D HA 0.192 4.827 4.640 -0.009 0.000 0.244 28 D C -2.130 174.216 176.300 0.076 0.000 1.163 28 D CA -1.509 52.537 54.000 0.077 0.000 0.945 28 D CB 0.590 41.433 40.800 0.072 0.000 1.152 28 D HN 0.071 nan 8.370 nan 0.000 0.451 29 P HA 0.062 nan 4.420 nan 0.000 0.261 29 P C 0.786 178.116 177.300 0.049 0.000 1.173 29 P CA 0.898 64.021 63.100 0.038 0.000 0.760 29 P CB 0.398 32.111 31.700 0.022 0.000 0.783 30 G N 1.623 110.451 108.800 0.047 0.000 2.179 30 G HA2 -0.235 3.719 3.960 -0.009 0.000 0.260 30 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.260 30 G C 0.348 175.279 174.900 0.051 0.000 0.977 30 G CA 0.349 45.475 45.100 0.044 0.000 0.641 30 G HN 0.788 nan 8.290 nan 0.000 0.533 31 T N -0.340 114.259 114.554 0.075 0.000 2.913 31 T HA 0.674 5.019 4.350 -0.009 0.000 0.297 31 T C 0.285 174.999 174.700 0.024 0.000 1.029 31 T CA -0.419 61.713 62.100 0.054 0.000 1.104 31 T CB 1.954 70.906 68.868 0.141 0.000 0.964 31 T HN 0.624 nan 8.240 nan 0.000 0.532 32 L N 2.049 123.238 121.223 -0.056 0.000 2.362 32 L HA 0.615 4.950 4.340 -0.009 0.000 0.271 32 L C -0.368 176.452 176.870 -0.084 0.000 1.002 32 L CA -1.269 53.544 54.840 -0.045 0.000 0.818 32 L CB 1.831 43.852 42.059 -0.063 0.000 1.298 32 L HN 0.617 nan 8.230 nan 0.000 0.420 33 I N 2.595 123.132 120.570 -0.055 0.000 2.378 33 I HA 0.407 4.572 4.170 -0.009 0.000 0.291 33 I C -0.690 175.303 176.117 -0.206 0.000 0.992 33 I CA -0.769 60.428 61.300 -0.172 0.000 1.154 33 I CB 2.109 40.081 38.000 -0.048 0.000 1.315 33 I HN 0.184 nan 8.210 nan 0.000 0.448 34 V N 7.693 127.422 119.914 -0.308 0.000 2.378 34 V HA 0.482 4.597 4.120 -0.009 0.000 0.288 34 V C -0.150 175.803 176.094 -0.236 0.000 1.016 34 V CA -0.387 61.785 62.300 -0.213 0.000 0.840 34 V CB 1.710 33.425 31.823 -0.180 0.000 0.994 34 V HN 0.490 nan 8.190 nan 0.000 0.431 35 I N 5.611 126.110 120.570 -0.119 0.000 2.410 35 I HA 0.545 4.710 4.170 -0.009 0.000 0.286 35 I C 0.002 176.173 176.117 0.090 0.000 1.009 35 I CA -0.483 60.777 61.300 -0.067 0.000 1.111 35 I CB 1.608 39.598 38.000 -0.016 0.000 1.262 35 I HN 0.463 nan 8.210 nan 0.000 0.443 36 R N 4.336 124.836 120.500 0.000 0.000 2.514 36 R HA 0.871 5.206 4.340 -0.009 0.000 0.301 36 R C -0.016 176.221 176.300 -0.105 0.000 0.962 36 R CA -0.726 55.376 56.100 0.004 0.000 0.882 36 R CB 2.276 32.576 30.300 0.001 0.000 1.143 36 R HN 0.854 nan 8.270 nan 0.000 0.452 37 G N 1.217 109.714 108.800 -0.505 0.000 2.348 37 G HA2 0.235 4.189 3.960 -0.009 0.000 0.296 37 G HA3 0.235 4.189 3.960 -0.009 0.000 0.296 37 G C -1.835 172.359 174.900 -1.178 0.000 1.258 37 G CA -0.640 44.072 45.100 -0.647 0.000 0.868 37 G HN 0.724 nan 8.290 nan 0.000 0.488 38 H N -2.153 116.438 119.070 -0.798 0.000 3.017 38 H HA 0.717 5.269 4.556 -0.007 0.000 0.346 38 H C -1.953 173.302 175.328 -0.121 0.000 1.286 38 H CA -0.784 54.993 56.048 -0.451 0.000 1.120 38 H CB 1.341 30.947 29.762 -0.260 0.000 1.860 38 H HN 0.635 nan 8.280 nan 0.000 0.542 39 V N 3.520 123.475 119.914 0.069 0.000 2.427 39 V HA 0.290 4.405 4.120 -0.009 0.000 0.286 39 V C -1.875 174.171 176.094 -0.081 0.000 1.034 39 V CA -1.723 60.499 62.300 -0.131 0.000 0.893 39 V CB 1.755 33.418 31.823 -0.267 0.000 0.982 39 V HN 0.646 nan 8.190 nan 0.000 0.452 40 P HA 0.095 nan 4.420 nan 0.000 0.273 40 P C 0.789 178.043 177.300 -0.076 0.000 1.250 40 P CA -0.092 62.983 63.100 -0.043 0.000 0.793 40 P CB 0.614 32.275 31.700 -0.065 0.000 1.011 41 S N -0.616 115.063 115.700 -0.034 0.000 2.447 41 S HA -0.150 4.315 4.470 -0.009 0.000 0.233 41 S C 1.027 175.598 174.600 -0.048 0.000 1.006 41 S CA 1.258 59.436 58.200 -0.037 0.000 0.957 41 S CB -0.990 62.202 63.200 -0.014 0.000 0.773 41 S HN 0.604 nan 8.310 nan 0.000 0.507 42 D N 1.290 121.660 120.400 -0.051 0.000 2.368 42 D HA 0.366 5.001 4.640 -0.009 0.000 0.218 42 D C 0.387 176.654 176.300 -0.056 0.000 1.112 42 D CA -0.045 53.931 54.000 -0.040 0.000 0.834 42 D CB -0.109 40.678 40.800 -0.022 0.000 0.953 42 D HN 0.471 nan 8.370 nan 0.000 0.505 43 A N 0.442 123.193 122.820 -0.115 0.000 2.363 43 A HA 0.334 4.649 4.320 -0.009 0.000 0.270 43 A C 0.454 177.967 177.584 -0.120 0.000 1.121 43 A CA -0.411 51.544 52.037 -0.135 0.000 0.800 43 A CB 0.703 19.563 19.000 -0.233 0.000 1.052 43 A HN -0.005 nan 8.150 nan 0.000 0.493 44 D N 0.292 120.702 120.400 0.018 0.000 2.454 44 D HA 0.117 4.751 4.640 -0.009 0.000 0.214 44 D C 0.569 177.049 176.300 0.299 0.000 1.088 44 D CA 0.568 54.653 54.000 0.141 0.000 0.855 44 D CB 0.446 41.297 40.800 0.085 0.000 1.025 44 D HN 0.768 nan 8.370 nan 0.000 0.502 45 R N -0.002 120.656 120.500 0.263 0.000 2.728 45 R HA 0.442 4.777 4.340 -0.009 0.000 0.274 45 R C -1.725 174.745 176.300 0.284 0.000 1.032 45 R CA -0.777 55.469 56.100 0.243 0.000 0.866 45 R CB 0.763 31.081 30.300 0.030 0.000 1.263 45 R HN -0.081 nan 8.270 nan 0.000 0.475 46 F N -0.822 119.132 119.950 0.007 0.000 2.745 46 F HA 0.588 5.108 4.527 -0.011 0.000 0.316 46 F C -1.850 173.869 175.800 -0.136 0.000 1.155 46 F CA -0.995 56.987 58.000 -0.030 0.000 0.937 46 F CB 1.606 40.602 39.000 -0.006 0.000 1.361 46 F HN 0.777 nan 8.300 nan 0.000 0.472 47 Q N 1.155 120.946 119.800 -0.015 0.000 2.379 47 Q HA 0.764 5.099 4.340 -0.009 0.000 0.278 47 Q C -2.342 173.674 176.000 0.027 0.000 1.068 47 Q CA -1.179 54.496 55.803 -0.212 0.000 0.816 47 Q CB 2.846 31.521 28.738 -0.104 0.000 1.387 47 Q HN 0.697 nan 8.270 nan 0.000 0.413 48 V N 2.032 121.892 119.914 -0.090 0.000 2.409 48 V HA 0.387 4.502 4.120 -0.009 0.000 0.291 48 V C -1.114 174.949 176.094 -0.051 0.000 1.020 48 V CA -0.559 61.731 62.300 -0.017 0.000 0.848 48 V CB 1.667 33.473 31.823 -0.028 0.000 0.990 48 V HN 0.771 nan 8.190 nan 0.000 0.430 49 D N 4.896 125.350 120.400 0.090 0.000 2.408 49 D HA 0.479 5.114 4.640 -0.009 0.000 0.243 49 D C -0.519 175.870 176.300 0.148 0.000 1.075 49 D CA -0.202 53.902 54.000 0.173 0.000 0.832 49 D CB 2.429 43.457 40.800 0.380 0.000 1.162 49 D HN 0.331 nan 8.370 nan 0.000 0.515 50 L N 2.486 123.786 121.223 0.129 0.000 2.257 50 L HA 0.340 4.675 4.340 -0.009 0.000 0.290 50 L C 0.402 177.384 176.870 0.187 0.000 1.044 50 L CA -0.376 54.567 54.840 0.172 0.000 0.810 50 L CB 0.730 42.898 42.059 0.182 0.000 1.193 50 L HN 0.108 nan 8.230 nan 0.000 0.425 51 Q N 1.980 121.879 119.800 0.165 0.000 2.387 51 Q HA 0.301 4.636 4.340 -0.009 0.000 0.273 51 Q C -0.588 175.474 176.000 0.103 0.000 1.089 51 Q CA -0.927 54.954 55.803 0.130 0.000 0.824 51 Q CB 2.578 31.389 28.738 0.123 0.000 1.367 51 Q HN 0.360 nan 8.270 nan 0.000 0.443 52 N N 0.980 119.723 118.700 0.073 0.000 2.602 52 N HA 0.314 5.049 4.740 -0.009 0.000 0.238 52 N C -0.199 175.330 175.510 0.031 0.000 1.084 52 N CA 1.199 54.278 53.050 0.049 0.000 0.952 52 N CB -0.021 38.489 38.487 0.037 0.000 1.244 52 N HN 0.803 nan 8.380 nan 0.000 0.512 53 G N 1.811 110.631 108.800 0.032 0.000 2.725 53 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.220 53 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.220 53 G C 0.119 175.035 174.900 0.027 0.000 1.357 53 G CA 0.035 45.146 45.100 0.020 0.000 0.866 53 G HN 1.014 nan 8.290 nan 0.000 0.548 54 S N -1.657 114.052 115.700 0.015 0.000 2.846 54 S HA 0.608 5.073 4.470 -0.009 0.000 0.249 54 S C 0.739 175.344 174.600 0.008 0.000 1.028 54 S CA 1.099 59.312 58.200 0.020 0.000 1.043 54 S CB 0.684 63.889 63.200 0.009 0.000 0.990 54 S HN 1.887 nan 8.310 nan 0.000 0.564 55 S N 0.702 116.401 115.700 -0.002 0.000 2.558 55 S HA 0.277 4.742 4.470 -0.009 0.000 0.288 55 S C 1.065 175.654 174.600 -0.018 0.000 1.318 55 S CA -0.228 57.965 58.200 -0.011 0.000 1.056 55 S CB 0.688 63.878 63.200 -0.016 0.000 0.853 55 S HN 0.300 nan 8.310 nan 0.000 0.505 56 V N 4.170 124.071 119.914 -0.021 0.000 2.690 56 V HA 0.327 4.442 4.120 -0.009 0.000 0.240 56 V C 0.768 176.841 176.094 -0.034 0.000 1.078 56 V CA 0.794 63.077 62.300 -0.029 0.000 1.102 56 V CB -0.111 31.698 31.823 -0.024 0.000 0.800 56 V HN 0.807 nan 8.190 nan 0.000 0.479 57 K N 2.118 122.501 120.400 -0.028 0.000 2.579 57 K HA 0.416 4.731 4.320 -0.009 0.000 0.250 57 K C -2.698 173.888 176.600 -0.025 0.000 0.952 57 K CA -1.486 54.784 56.287 -0.028 0.000 0.857 57 K CB 1.907 34.392 32.500 -0.023 0.000 1.123 57 K HN 0.172 nan 8.250 nan 0.000 0.433 58 P HA 0.096 nan 4.420 nan 0.000 0.272 58 P C -0.916 176.357 177.300 -0.045 0.000 1.230 58 P CA -0.477 62.601 63.100 -0.037 0.000 0.788 58 P CB 0.730 32.408 31.700 -0.036 0.000 0.949 59 R N 0.861 121.324 120.500 -0.062 0.000 2.442 59 R HA 0.395 4.730 4.340 -0.009 0.000 0.291 59 R C 0.050 176.303 176.300 -0.079 0.000 1.069 59 R CA -0.388 55.667 56.100 -0.076 0.000 1.022 59 R CB 0.181 30.415 30.300 -0.109 0.000 0.976 59 R HN 0.642 nan 8.270 nan 0.000 0.443 60 A N 4.307 127.092 122.820 -0.058 0.000 2.540 60 A HA 0.015 4.330 4.320 -0.009 0.000 0.239 60 A C -0.487 177.053 177.584 -0.074 0.000 1.061 60 A CA -0.140 51.871 52.037 -0.042 0.000 0.758 60 A CB 0.122 19.118 19.000 -0.006 0.000 0.991 60 A HN 0.780 nan 8.150 nan 0.000 0.502 61 D N 0.819 121.184 120.400 -0.058 0.000 2.455 61 D HA 0.299 4.933 4.640 -0.009 0.000 0.241 61 D C -0.231 176.051 176.300 -0.031 0.000 1.138 61 D CA 0.523 54.481 54.000 -0.070 0.000 0.877 61 D CB 0.814 41.599 40.800 -0.025 0.000 1.187 61 D HN 0.152 nan 8.370 nan 0.000 0.451 62 V N 2.848 122.722 119.914 -0.067 0.000 2.313 62 V HA 0.323 4.438 4.120 -0.009 0.000 0.278 62 V C 1.239 177.423 176.094 0.151 0.000 1.017 62 V CA -0.509 61.819 62.300 0.048 0.000 0.823 62 V CB 1.000 32.844 31.823 0.035 0.000 1.010 62 V HN 0.696 nan 8.190 nan 0.000 0.443 63 A N 4.670 127.624 122.820 0.222 0.000 1.902 63 A HA -0.004 4.311 4.320 -0.009 0.000 0.217 63 A C 0.676 178.556 177.584 0.493 0.000 1.181 63 A CA 1.690 53.936 52.037 0.348 0.000 0.623 63 A CB -0.061 19.168 19.000 0.382 0.000 0.818 63 A HN 0.663 nan 8.150 nan 0.000 0.443 64 F N -0.470 119.552 119.950 0.121 0.000 2.671 64 F HA 0.495 5.018 4.527 -0.007 0.000 0.332 64 F C -0.949 174.840 175.800 -0.018 0.000 1.189 64 F CA -1.743 56.191 58.000 -0.110 0.000 0.988 64 F CB 1.056 39.689 39.000 -0.612 0.000 1.258 64 F HN 0.255 nan 8.300 nan 0.000 0.471 65 H N 6.321 125.201 119.070 -0.318 0.000 2.541 65 H HA 0.476 5.028 4.556 -0.007 0.000 0.316 65 H C -1.896 173.018 175.328 -0.690 0.000 1.043 65 H CA -0.579 55.284 56.048 -0.309 0.000 1.232 65 H CB 0.922 30.707 29.762 0.039 0.000 1.406 65 H HN 0.479 nan 8.280 nan 0.000 0.469 66 F N 6.227 125.459 119.950 -1.198 0.000 2.445 66 F HA 0.325 4.846 4.527 -0.010 0.000 0.348 66 F C -1.123 174.068 175.800 -1.016 0.000 1.125 66 F CA -0.608 56.713 58.000 -1.131 0.000 0.983 66 F CB 0.735 39.079 39.000 -1.092 0.000 1.198 66 F HN 0.698 nan 8.300 nan 0.000 0.436 67 N N 7.983 125.870 118.700 -1.356 0.000 2.716 67 N HA 0.364 5.098 4.740 -0.009 0.000 0.253 67 N C -3.124 171.710 175.510 -1.126 0.000 1.170 67 N CA -1.767 50.594 53.050 -1.149 0.000 0.807 67 N CB 1.589 39.521 38.487 -0.925 0.000 1.183 67 N HN 0.200 nan 8.380 nan 0.000 0.524 68 P HA 0.162 nan 4.420 nan 0.000 0.271 68 P C -0.940 175.814 177.300 -0.911 0.000 1.216 68 P CA 0.153 62.466 63.100 -1.313 0.000 0.771 68 P CB 0.668 31.223 31.700 -1.907 0.000 0.864 69 R N 2.366 122.414 120.500 -0.754 0.000 2.599 69 R HA 0.447 4.782 4.340 -0.009 0.000 0.295 69 R C -0.142 175.894 176.300 -0.441 0.000 0.963 69 R CA -0.512 55.342 56.100 -0.409 0.000 0.883 69 R CB 1.198 31.340 30.300 -0.263 0.000 1.171 69 R HN 0.403 nan 8.270 nan 0.000 0.450 70 F N 0.508 120.421 119.950 -0.061 0.000 2.704 70 F HA 0.216 4.737 4.527 -0.010 0.000 0.304 70 F C 1.027 176.834 175.800 0.011 0.000 1.094 70 F CA -0.302 57.698 58.000 0.001 0.000 1.275 70 F CB 0.424 39.445 39.000 0.036 0.000 1.073 70 F HN 0.265 nan 8.300 nan 0.000 0.586 71 K N 1.941 122.421 120.400 0.133 0.000 2.511 71 K HA 0.049 4.364 4.320 -0.009 0.000 0.280 71 K C 0.793 177.433 176.600 0.067 0.000 1.008 71 K CA 0.203 56.542 56.287 0.086 0.000 1.050 71 K CB 0.442 32.971 32.500 0.048 0.000 0.889 71 K HN 0.206 nan 8.250 nan 0.000 0.484 72 R N 1.373 121.913 120.500 0.067 0.000 3.853 72 R HA -0.328 4.007 4.340 -0.009 0.000 0.440 72 R C 1.160 177.497 176.300 0.061 0.000 0.241 72 R CA 1.428 57.560 56.100 0.053 0.000 1.395 72 R CB -1.932 28.389 30.300 0.035 0.000 0.984 72 R HN 0.768 nan 8.270 nan 0.000 0.570 73 A N 1.613 124.461 122.820 0.047 0.000 2.167 73 A HA 0.351 4.666 4.320 -0.009 0.000 0.214 73 A C 1.025 178.636 177.584 0.046 0.000 1.151 73 A CA 1.742 53.808 52.037 0.049 0.000 0.735 73 A CB -0.366 18.656 19.000 0.037 0.000 0.802 73 A HN 1.457 nan 8.150 nan 0.000 0.467 74 G N -2.124 106.694 108.800 0.030 0.000 2.746 74 G HA2 0.148 4.103 3.960 -0.009 0.000 0.685 74 G HA3 0.148 4.103 3.960 -0.009 0.000 0.685 74 G C -0.210 174.663 174.900 -0.044 0.000 1.350 74 G CA -0.336 44.737 45.100 -0.044 0.000 0.837 74 G HN 2.180 nan 8.290 nan 0.000 0.564 75 C N -1.132 118.059 119.300 -0.181 0.000 3.284 75 C HA 0.856 5.311 4.460 -0.009 0.000 0.348 75 C C -0.467 174.280 174.990 -0.405 0.000 1.448 75 C CA -1.225 57.646 59.018 -0.245 0.000 1.223 75 C CB 0.943 28.521 27.740 -0.270 0.000 1.588 75 C HN 1.263 nan 8.230 nan 0.000 0.451 76 I N 1.441 121.743 120.570 -0.446 0.000 2.466 76 I HA 0.585 4.749 4.170 -0.009 0.000 0.289 76 I C -0.631 175.169 176.117 -0.528 0.000 1.026 76 I CA -0.638 60.306 61.300 -0.593 0.000 1.078 76 I CB 1.922 39.569 38.000 -0.588 0.000 1.249 76 I HN 0.567 nan 8.210 nan 0.000 0.429 77 V N 5.164 124.737 119.914 -0.567 0.000 2.398 77 V HA 0.394 4.509 4.120 -0.009 0.000 0.286 77 V C -0.328 175.506 176.094 -0.434 0.000 1.026 77 V CA -0.374 61.678 62.300 -0.412 0.000 0.868 77 V CB 1.520 33.138 31.823 -0.341 0.000 0.982 77 V HN 0.817 nan 8.190 nan 0.000 0.443 78 C N 4.800 123.963 119.300 -0.229 0.000 2.507 78 C HA 0.812 5.267 4.460 -0.009 0.000 0.319 78 C C 0.161 175.179 174.990 0.047 0.000 1.208 78 C CA -0.526 58.372 59.018 -0.199 0.000 1.619 78 C CB 1.471 29.163 27.740 -0.080 0.000 2.230 78 C HN 0.963 nan 8.230 nan 0.000 0.492 79 N N -0.293 118.447 118.700 0.066 0.000 3.179 79 N HA 0.576 5.311 4.740 -0.009 0.000 0.250 79 N C -1.640 174.181 175.510 0.518 0.000 1.507 79 N CA -0.192 53.071 53.050 0.354 0.000 0.883 79 N CB 2.169 40.772 38.487 0.193 0.000 1.435 79 N HN 0.637 nan 8.380 nan 0.000 0.532 80 T N 0.817 115.744 114.554 0.621 0.000 2.912 80 T HA 0.569 4.914 4.350 -0.009 0.000 0.299 80 T C -1.125 173.726 174.700 0.253 0.000 1.052 80 T CA -0.413 61.971 62.100 0.474 0.000 0.996 80 T CB 1.473 70.603 68.868 0.436 0.000 1.070 80 T HN 0.390 nan 8.240 nan 0.000 0.465 81 L N 3.927 125.045 121.223 -0.176 0.000 2.325 81 L HA 0.760 5.095 4.340 -0.009 0.000 0.281 81 L C -1.530 175.178 176.870 -0.271 0.000 1.004 81 L CA -0.560 53.925 54.840 -0.591 0.000 0.823 81 L CB 0.572 41.782 42.059 -1.414 0.000 1.236 81 L HN 0.637 nan 8.230 nan 0.000 0.415 82 I N 5.001 125.460 120.570 -0.186 0.000 2.498 82 I HA 0.383 4.548 4.170 -0.009 0.000 0.290 82 I C -0.368 175.684 176.117 -0.108 0.000 1.032 82 I CA -0.842 60.400 61.300 -0.097 0.000 1.073 82 I CB 1.760 39.746 38.000 -0.023 0.000 1.251 82 I HN 0.649 nan 8.210 nan 0.000 0.426 83 N N 5.796 124.440 118.700 -0.093 0.000 2.714 83 N HA -0.218 4.517 4.740 -0.009 0.000 0.252 83 N C -0.028 175.419 175.510 -0.105 0.000 1.014 83 N CA 1.345 54.347 53.050 -0.080 0.000 0.735 83 N CB -0.871 37.587 38.487 -0.048 0.000 0.924 83 N HN 0.837 nan 8.380 nan 0.000 0.540 84 E N -3.270 116.833 120.200 -0.161 0.000 3.286 84 E HA -0.267 4.078 4.350 -0.009 0.000 0.292 84 E C -0.616 175.856 176.600 -0.214 0.000 0.928 84 E CA 1.046 57.332 56.400 -0.190 0.000 0.982 84 E CB -1.060 28.572 29.700 -0.114 0.000 1.500 84 E HN 0.604 nan 8.360 nan 0.000 0.441 85 K N 0.093 120.356 120.400 -0.228 0.000 2.471 85 K HA 0.365 4.680 4.320 -0.009 0.000 0.252 85 K C -0.693 175.795 176.600 -0.187 0.000 0.938 85 K CA -0.592 55.604 56.287 -0.152 0.000 0.796 85 K CB 1.076 33.548 32.500 -0.047 0.000 1.161 85 K HN -0.025 nan 8.250 nan 0.000 0.425 86 W N 1.426 122.715 121.300 -0.019 0.000 2.190 86 W HA 0.200 4.853 4.660 -0.013 0.000 0.330 86 W C 1.201 177.728 176.519 0.012 0.000 1.299 86 W CA -0.024 57.311 57.345 -0.018 0.000 1.215 86 W CB 0.683 30.112 29.460 -0.052 0.000 1.147 86 W HN 0.738 nan 8.180 nan 0.000 0.563 87 G N 1.628 110.638 108.800 0.349 0.000 2.508 87 G HA2 0.331 4.286 3.960 -0.009 0.000 0.278 87 G HA3 0.331 4.286 3.960 -0.009 0.000 0.278 87 G C -0.972 174.052 174.900 0.206 0.000 1.389 87 G CA -0.935 44.304 45.100 0.231 0.000 1.050 87 G HN 0.392 nan 8.290 nan 0.000 0.522 88 R N 0.832 121.423 120.500 0.152 0.000 2.265 88 R HA 0.210 4.545 4.340 -0.009 0.000 0.314 88 R C 0.846 177.222 176.300 0.126 0.000 1.053 88 R CA -0.327 55.839 56.100 0.110 0.000 0.931 88 R CB 0.249 30.597 30.300 0.080 0.000 1.024 88 R HN 0.684 nan 8.270 nan 0.000 0.457 89 E N 2.872 123.121 120.200 0.081 0.000 2.398 89 E HA 0.002 4.347 4.350 -0.009 0.000 0.263 89 E C -0.974 175.675 176.600 0.082 0.000 1.046 89 E CA 0.033 56.476 56.400 0.071 0.000 0.908 89 E CB 0.791 30.471 29.700 -0.032 0.000 0.963 89 E HN 0.536 nan 8.360 nan 0.000 0.431 90 E N 2.691 122.967 120.200 0.128 0.000 2.113 90 E HA 0.337 4.682 4.350 -0.009 0.000 0.273 90 E C -0.553 176.037 176.600 -0.017 0.000 0.924 90 E CA -0.434 56.025 56.400 0.099 0.000 0.764 90 E CB 1.317 31.150 29.700 0.221 0.000 1.104 90 E HN 0.420 nan 8.360 nan 0.000 0.406 91 I N 2.470 122.974 120.570 -0.110 0.000 2.336 91 I HA 0.221 4.386 4.170 -0.009 0.000 0.292 91 I C 0.018 175.891 176.117 -0.407 0.000 0.991 91 I CA -0.450 60.659 61.300 -0.319 0.000 1.227 91 I CB 1.683 39.432 38.000 -0.419 0.000 1.366 91 I HN 0.324 nan 8.210 nan 0.000 0.466 92 T N 5.547 119.841 114.554 -0.432 0.000 2.758 92 T HA 0.306 4.651 4.350 -0.009 0.000 0.285 92 T C 0.290 174.725 174.700 -0.442 0.000 0.981 92 T CA -0.144 61.768 62.100 -0.312 0.000 0.965 92 T CB 0.821 69.602 68.868 -0.146 0.000 0.927 92 T HN 0.325 nan 8.240 nan 0.000 0.448 93 Y N 0.483 120.762 120.300 -0.035 0.000 2.503 93 Y HA 0.170 4.715 4.550 -0.008 0.000 0.278 93 Y C 1.454 177.335 175.900 -0.031 0.000 1.111 93 Y CA -0.317 57.758 58.100 -0.040 0.000 1.270 93 Y CB 0.313 38.757 38.460 -0.028 0.000 1.063 93 Y HN 0.469 nan 8.280 nan 0.000 0.548 94 D N 0.950 121.408 120.400 0.095 0.000 2.435 94 D HA 0.056 4.691 4.640 -0.009 0.000 0.230 94 D C -0.488 175.819 176.300 0.012 0.000 1.215 94 D CA 0.378 54.411 54.000 0.055 0.000 0.947 94 D CB 0.264 41.096 40.800 0.054 0.000 1.048 94 D HN -0.025 nan 8.370 nan 0.000 0.512 95 T N 3.242 117.802 114.554 0.010 0.000 2.829 95 T HA 0.484 4.829 4.350 -0.009 0.000 0.280 95 T C -1.753 172.935 174.700 -0.020 0.000 0.999 95 T CA -1.672 60.430 62.100 0.002 0.000 0.983 95 T CB 1.618 70.487 68.868 0.002 0.000 0.968 95 T HN 0.185 nan 8.240 nan 0.000 0.446 96 P HA 0.237 nan 4.420 nan 0.000 0.251 96 P C -0.133 177.073 177.300 -0.157 0.000 1.223 96 P CA -0.185 62.812 63.100 -0.173 0.000 0.796 96 P CB 0.036 31.568 31.700 -0.280 0.000 1.068 97 F N 1.549 121.515 119.950 0.028 0.000 2.443 97 F HA 0.304 4.828 4.527 -0.006 0.000 0.353 97 F C 1.238 177.175 175.800 0.229 0.000 1.101 97 F CA 0.332 58.412 58.000 0.134 0.000 1.226 97 F CB 0.677 39.622 39.000 -0.091 0.000 1.140 97 F HN -0.328 nan 8.300 nan 0.000 0.557 98 K N 2.531 123.291 120.400 0.601 0.000 2.502 98 K HA 0.419 4.734 4.320 -0.009 0.000 0.257 98 K C -0.737 176.153 176.600 0.483 0.000 0.938 98 K CA -1.205 55.388 56.287 0.509 0.000 0.819 98 K CB 2.463 35.125 32.500 0.271 0.000 1.333 98 K HN 0.507 nan 8.250 nan 0.000 0.434 99 R N 1.856 122.526 120.500 0.284 0.000 2.585 99 R HA -0.072 4.263 4.340 -0.009 0.000 0.275 99 R C -0.169 176.181 176.300 0.083 0.000 1.018 99 R CA 0.809 56.918 56.100 0.015 0.000 1.072 99 R CB -0.025 30.247 30.300 -0.047 0.000 0.953 99 R HN 0.798 nan 8.270 nan 0.000 0.419 100 E N -0.871 119.376 120.200 0.078 0.000 3.673 100 E HA -0.276 4.069 4.350 -0.009 0.000 0.309 100 E C -0.307 176.323 176.600 0.050 0.000 0.819 100 E CA 1.101 57.540 56.400 0.065 0.000 1.111 100 E CB -0.608 29.102 29.700 0.016 0.000 1.561 100 E HN 0.520 nan 8.360 nan 0.000 0.450 101 K N 1.429 121.913 120.400 0.139 0.000 2.206 101 K HA 0.433 4.748 4.320 -0.009 0.000 0.264 101 K C -0.481 176.220 176.600 0.168 0.000 0.967 101 K CA -0.316 56.048 56.287 0.129 0.000 0.844 101 K CB 1.387 33.990 32.500 0.172 0.000 1.099 101 K HN -0.091 nan 8.250 nan 0.000 0.441 102 S N 2.897 118.622 115.700 0.042 0.000 2.617 102 S HA 0.436 4.901 4.470 -0.009 0.000 0.269 102 S C -0.714 173.910 174.600 0.040 0.000 1.292 102 S CA -0.588 57.573 58.200 -0.066 0.000 1.010 102 S CB 0.176 63.298 63.200 -0.131 0.000 0.944 102 S HN 0.481 nan 8.310 nan 0.000 0.536 103 F N -0.387 119.650 119.950 0.145 0.000 2.578 103 F HA 0.640 5.162 4.527 -0.009 0.000 0.311 103 F C -0.488 175.369 175.800 0.094 0.000 1.094 103 F CA -1.174 56.893 58.000 0.112 0.000 0.923 103 F CB 1.256 40.401 39.000 0.241 0.000 1.230 103 F HN 0.502 nan 8.300 nan 0.000 0.450 104 E N 3.936 124.296 120.200 0.266 0.000 2.149 104 E HA 0.437 4.782 4.350 -0.009 0.000 0.255 104 E C -1.330 175.378 176.600 0.181 0.000 0.888 104 E CA -0.488 56.025 56.400 0.188 0.000 0.742 104 E CB 0.849 30.596 29.700 0.078 0.000 1.164 104 E HN 0.786 nan 8.360 nan 0.000 0.422 105 I N 4.584 125.294 120.570 0.233 0.000 2.352 105 I HA 0.138 4.303 4.170 -0.009 0.000 0.290 105 I C -0.452 175.656 176.117 -0.014 0.000 1.036 105 I CA -0.623 60.729 61.300 0.088 0.000 1.336 105 I CB 1.302 39.334 38.000 0.054 0.000 1.407 105 I HN 0.278 nan 8.210 nan 0.000 0.497 106 V N 8.235 128.126 119.914 -0.038 0.000 2.334 106 V HA 0.380 4.495 4.120 -0.009 0.000 0.281 106 V C 0.102 176.168 176.094 -0.048 0.000 1.016 106 V CA -0.435 61.839 62.300 -0.044 0.000 0.832 106 V CB 1.341 33.154 31.823 -0.017 0.000 0.999 106 V HN 0.474 nan 8.190 nan 0.000 0.439 107 I N 5.760 126.301 120.570 -0.047 0.000 2.307 107 I HA 0.422 4.587 4.170 -0.009 0.000 0.289 107 I C 0.029 176.197 176.117 0.084 0.000 1.021 107 I CA 0.009 61.317 61.300 0.013 0.000 1.224 107 I CB 1.168 39.175 38.000 0.010 0.000 1.376 107 I HN 0.562 nan 8.210 nan 0.000 0.470 108 M N 7.394 127.060 119.600 0.109 0.000 2.180 108 M HA 0.441 4.916 4.480 -0.009 0.000 0.350 108 M C -1.158 175.234 176.300 0.153 0.000 1.125 108 M CA -0.622 54.742 55.300 0.107 0.000 1.031 108 M CB 1.292 33.933 32.600 0.067 0.000 1.623 108 M HN 0.259 nan 8.290 nan 0.000 0.451 109 V N 6.893 126.897 119.914 0.150 0.000 2.406 109 V HA 0.358 4.473 4.120 -0.009 0.000 0.272 109 V C 0.102 176.212 176.094 0.028 0.000 1.043 109 V CA -0.395 61.961 62.300 0.093 0.000 0.915 109 V CB 0.684 32.588 31.823 0.135 0.000 0.988 109 V HN 0.830 nan 8.190 nan 0.000 0.466 110 L N 4.376 125.583 121.223 -0.027 0.000 2.299 110 L HA 0.509 4.844 4.340 -0.009 0.000 0.268 110 L C 1.589 178.474 176.870 0.026 0.000 1.012 110 L CA -1.041 53.790 54.840 -0.016 0.000 0.816 110 L CB 1.292 43.321 42.059 -0.051 0.000 1.355 110 L HN 0.658 nan 8.230 nan 0.000 0.457 111 K N -0.189 120.217 120.400 0.010 0.000 2.097 111 K HA -0.157 4.158 4.320 -0.009 0.000 0.206 111 K C 0.587 177.238 176.600 0.085 0.000 1.049 111 K CA 1.914 58.217 56.287 0.027 0.000 0.933 111 K CB -0.149 32.354 32.500 0.005 0.000 0.717 111 K HN 0.758 nan 8.250 nan 0.000 0.442 112 D N 0.786 121.188 120.400 0.002 0.000 2.441 112 D HA 0.039 4.674 4.640 -0.009 0.000 0.210 112 D C 0.144 176.216 176.300 -0.381 0.000 1.102 112 D CA -0.065 53.906 54.000 -0.049 0.000 0.840 112 D CB 0.284 41.044 40.800 -0.067 0.000 0.990 112 D HN 0.474 nan 8.370 nan 0.000 0.505 113 K N -0.933 119.049 120.400 -0.697 0.000 2.615 113 K HA 0.414 4.729 4.320 -0.009 0.000 0.291 113 K C -1.622 174.456 176.600 -0.870 0.000 1.017 113 K CA -0.886 54.852 56.287 -0.915 0.000 0.882 113 K CB 0.503 32.791 32.500 -0.353 0.000 1.522 113 K HN -0.213 nan 8.250 nan 0.000 0.412 114 F N 1.231 120.910 119.950 -0.453 0.000 2.394 114 F HA 0.315 4.838 4.527 -0.008 0.000 0.340 114 F C 0.430 176.146 175.800 -0.141 0.000 1.105 114 F CA -0.286 57.550 58.000 -0.274 0.000 1.124 114 F CB 1.814 40.470 39.000 -0.573 0.000 1.145 114 F HN 0.493 nan 8.300 nan 0.000 0.505 115 Q N 2.794 122.667 119.800 0.123 0.000 2.333 115 Q HA 0.625 4.960 4.340 -0.009 0.000 0.265 115 Q C -1.844 174.233 176.000 0.128 0.000 0.989 115 Q CA -0.610 55.282 55.803 0.148 0.000 0.842 115 Q CB 1.642 30.457 28.738 0.128 0.000 1.262 115 Q HN 0.580 nan 8.270 nan 0.000 0.451 116 V N 2.824 122.796 119.914 0.098 0.000 2.417 116 V HA 0.827 4.942 4.120 -0.009 0.000 0.291 116 V C -0.417 175.654 176.094 -0.038 0.000 1.024 116 V CA -0.602 61.705 62.300 0.012 0.000 0.861 116 V CB 1.213 33.039 31.823 0.005 0.000 0.985 116 V HN 0.872 nan 8.190 nan 0.000 0.436 117 A N 4.408 127.218 122.820 -0.017 0.000 2.380 117 A HA 0.943 5.257 4.320 -0.009 0.000 0.315 117 A C -1.029 176.540 177.584 -0.026 0.000 1.101 117 A CA -0.637 51.390 52.037 -0.015 0.000 0.771 117 A CB 1.989 21.011 19.000 0.038 0.000 1.287 117 A HN 0.669 nan 8.150 nan 0.000 0.436 118 V N 2.378 122.266 119.914 -0.043 0.000 2.483 118 V HA 0.343 4.458 4.120 -0.009 0.000 0.297 118 V C -0.395 175.678 176.094 -0.035 0.000 1.027 118 V CA -0.732 61.535 62.300 -0.056 0.000 0.855 118 V CB 1.277 32.973 31.823 -0.210 0.000 0.995 118 V HN 0.979 nan 8.190 nan 0.000 0.424 119 N N 3.799 122.504 118.700 0.008 0.000 2.725 119 N HA -0.201 4.534 4.740 -0.009 0.000 0.251 119 N C 1.161 176.676 175.510 0.007 0.000 1.031 119 N CA 1.700 54.757 53.050 0.012 0.000 0.720 119 N CB -1.068 37.422 38.487 0.006 0.000 0.930 119 N HN 1.593 nan 8.380 nan 0.000 0.543 120 G N -1.656 107.151 108.800 0.012 0.000 2.168 120 G HA2 -0.369 3.586 3.960 -0.009 0.000 0.263 120 G HA3 -0.369 3.586 3.960 -0.009 0.000 0.263 120 G C -0.050 174.866 174.900 0.026 0.000 0.977 120 G CA 0.962 46.073 45.100 0.018 0.000 0.659 120 G HN 0.569 nan 8.290 nan 0.000 0.533 121 K N -0.173 120.241 120.400 0.023 0.000 2.345 121 K HA 0.486 4.801 4.320 -0.009 0.000 0.255 121 K C -0.113 176.521 176.600 0.057 0.000 0.934 121 K CA -1.116 55.195 56.287 0.040 0.000 0.801 121 K CB 1.537 34.047 32.500 0.017 0.000 1.137 121 K HN 0.345 nan 8.250 nan 0.000 0.424 122 H N 0.991 120.068 119.070 0.011 0.000 3.001 122 H HA -0.010 4.541 4.556 -0.008 0.000 0.334 122 H C 0.028 175.374 175.328 0.030 0.000 1.034 122 H CA 1.215 57.277 56.048 0.023 0.000 1.420 122 H CB 0.798 30.574 29.762 0.024 0.000 1.405 122 H HN 0.607 nan 8.280 nan 0.000 0.593 123 T N 4.558 118.745 114.554 -0.611 0.000 3.114 123 T HA 0.203 4.548 4.350 -0.009 0.000 0.240 123 T C -0.624 173.817 174.700 -0.433 0.000 0.983 123 T CA 0.682 62.568 62.100 -0.356 0.000 1.151 123 T CB 0.265 69.072 68.868 -0.103 0.000 0.974 123 T HN 0.533 nan 8.240 nan 0.000 0.442 124 L N -1.076 119.831 121.223 -0.527 0.000 2.775 124 L HA 0.715 5.050 4.340 -0.009 0.000 0.263 124 L C -2.082 174.848 176.870 0.099 0.000 1.017 124 L CA -1.197 53.575 54.840 -0.113 0.000 0.891 124 L CB 1.170 43.283 42.059 0.090 0.000 1.482 124 L HN -0.064 nan 8.230 nan 0.000 0.410 125 L N 1.049 122.409 121.223 0.228 0.000 2.333 125 L HA 0.679 5.014 4.340 -0.009 0.000 0.269 125 L C -1.569 175.448 176.870 0.245 0.000 1.010 125 L CA -0.717 54.254 54.840 0.219 0.000 0.818 125 L CB 2.157 44.315 42.059 0.165 0.000 1.306 125 L HN 0.775 nan 8.230 nan 0.000 0.430 126 Y N 0.605 120.922 120.300 0.029 0.000 2.330 126 Y HA 0.563 5.108 4.550 -0.008 0.000 0.324 126 Y C 0.191 176.046 175.900 -0.074 0.000 1.093 126 Y CA -0.748 57.374 58.100 0.037 0.000 1.103 126 Y CB 1.781 40.291 38.460 0.084 0.000 1.183 126 Y HN 0.577 nan 8.280 nan 0.000 0.433 127 G N 4.295 112.862 108.800 -0.387 0.000 2.442 127 G HA2 0.162 4.117 3.960 -0.009 0.000 0.249 127 G HA3 0.162 4.117 3.960 -0.009 0.000 0.249 127 G C -0.696 174.028 174.900 -0.294 0.000 1.263 127 G CA -0.388 44.500 45.100 -0.353 0.000 0.846 127 G HN 0.710 nan 8.290 nan 0.000 0.555 128 H N 1.073 120.081 119.070 -0.104 0.000 2.928 128 H HA 0.105 4.655 4.556 -0.009 0.000 0.338 128 H C 1.082 176.423 175.328 0.022 0.000 1.047 128 H CA 0.416 56.458 56.048 -0.010 0.000 1.435 128 H CB 1.298 31.002 29.762 -0.098 0.000 1.428 128 H HN 0.598 nan 8.280 nan 0.000 0.590 129 R N 2.178 122.837 120.500 0.266 0.000 2.344 129 R HA 0.324 4.659 4.340 -0.009 0.000 0.209 129 R C 0.212 176.608 176.300 0.160 0.000 0.886 129 R CA 0.283 56.490 56.100 0.178 0.000 1.040 129 R CB 1.036 31.457 30.300 0.202 0.000 1.114 129 R HN 0.391 nan 8.270 nan 0.000 0.547 130 I N 0.110 120.795 120.570 0.191 0.000 2.646 130 I HA 0.305 4.470 4.170 -0.009 0.000 0.299 130 I C 0.371 176.510 176.117 0.037 0.000 1.036 130 I CA -1.192 60.176 61.300 0.113 0.000 1.074 130 I CB 2.032 40.112 38.000 0.132 0.000 1.258 130 I HN -0.024 nan 8.210 nan 0.000 0.430 131 G N 4.685 113.476 108.800 -0.015 0.000 2.272 131 G HA2 0.131 4.086 3.960 -0.009 0.000 0.247 131 G HA3 0.131 4.086 3.960 -0.009 0.000 0.247 131 G C -1.506 173.314 174.900 -0.135 0.000 1.272 131 G CA -0.663 44.378 45.100 -0.098 0.000 0.921 131 G HN 0.478 nan 8.290 nan 0.000 0.495 132 P HA -0.102 nan 4.420 nan 0.000 0.226 132 P C 1.480 178.745 177.300 -0.059 0.000 1.153 132 P CA 0.831 63.798 63.100 -0.222 0.000 0.777 132 P CB 0.340 31.747 31.700 -0.489 0.000 0.794 133 E N 1.769 121.927 120.200 -0.069 0.000 2.333 133 E HA -0.180 4.164 4.350 -0.009 0.000 0.198 133 E C 1.292 177.890 176.600 -0.003 0.000 1.007 133 E CA 1.124 57.509 56.400 -0.025 0.000 0.845 133 E CB -0.599 29.081 29.700 -0.032 0.000 0.766 133 E HN 0.287 nan 8.360 nan 0.000 0.507 134 K N 0.411 120.814 120.400 0.004 0.000 2.365 134 K HA 0.190 4.505 4.320 -0.009 0.000 0.197 134 K C 0.755 177.383 176.600 0.046 0.000 1.042 134 K CA 0.076 56.375 56.287 0.020 0.000 0.987 134 K CB 0.168 32.681 32.500 0.022 0.000 0.779 134 K HN 0.153 nan 8.250 nan 0.000 0.484 135 I N 2.994 123.609 120.570 0.074 0.000 2.452 135 I HA -0.067 4.098 4.170 -0.009 0.000 0.287 135 I C 0.316 176.486 176.117 0.089 0.000 1.079 135 I CA 0.172 61.539 61.300 0.113 0.000 1.387 135 I CB 0.587 38.699 38.000 0.187 0.000 1.404 135 I HN 0.185 nan 8.210 nan 0.000 0.522 136 D N 2.031 122.476 120.400 0.074 0.000 2.538 136 D HA 0.088 4.723 4.640 -0.009 0.000 0.241 136 D C -0.056 176.276 176.300 0.052 0.000 1.297 136 D CA -0.057 53.970 54.000 0.044 0.000 0.804 136 D CB 0.552 41.358 40.800 0.010 0.000 1.122 136 D HN 0.291 nan 8.370 nan 0.000 0.519 137 T N 0.803 115.412 114.554 0.091 0.000 2.916 137 T HA 0.521 4.866 4.350 -0.009 0.000 0.298 137 T C -1.498 173.296 174.700 0.157 0.000 1.031 137 T CA -0.663 61.496 62.100 0.098 0.000 0.993 137 T CB 2.216 71.126 68.868 0.070 0.000 1.045 137 T HN 0.097 nan 8.240 nan 0.000 0.454 138 L N 2.707 124.047 121.223 0.195 0.000 2.325 138 L HA 0.854 5.189 4.340 -0.009 0.000 0.281 138 L C -0.005 176.988 176.870 0.204 0.000 1.004 138 L CA 0.014 55.003 54.840 0.249 0.000 0.823 138 L CB 1.057 43.347 42.059 0.385 0.000 1.236 138 L HN 0.779 nan 8.230 nan 0.000 0.415 139 G N 5.920 114.797 108.800 0.128 0.000 2.415 139 G HA2 0.696 4.651 3.960 -0.009 0.000 0.327 139 G HA3 0.696 4.651 3.960 -0.009 0.000 0.327 139 G C -1.181 173.489 174.900 -0.383 0.000 1.182 139 G CA -0.484 44.532 45.100 -0.140 0.000 0.924 139 G HN 0.602 nan 8.290 nan 0.000 0.470 140 I N 1.553 121.713 120.570 -0.682 0.000 2.478 140 I HA 0.370 4.535 4.170 -0.009 0.000 0.287 140 I C -1.365 174.437 176.117 -0.526 0.000 1.042 140 I CA -0.715 60.346 61.300 -0.397 0.000 1.067 140 I CB 1.947 39.894 38.000 -0.087 0.000 1.233 140 I HN 0.408 nan 8.210 nan 0.000 0.431 141 Y N 3.492 123.905 120.300 0.188 0.000 2.524 141 Y HA 0.870 5.421 4.550 0.002 0.000 0.347 141 Y C 0.578 176.573 175.900 0.159 0.000 1.005 141 Y CA -0.925 57.264 58.100 0.149 0.000 1.025 141 Y CB 2.237 40.774 38.460 0.128 0.000 1.275 141 Y HN 0.801 nan 8.280 nan 0.000 0.460 142 G N 1.203 110.162 108.800 0.265 0.000 2.434 142 G HA2 -0.083 3.872 3.960 -0.009 0.000 0.671 142 G HA3 -0.083 3.872 3.960 -0.009 0.000 0.671 142 G C -1.496 173.473 174.900 0.116 0.000 1.280 142 G CA -1.377 43.840 45.100 0.195 0.000 0.975 142 G HN 0.527 nan 8.290 nan 0.000 0.510 143 K N 0.095 120.546 120.400 0.084 0.000 2.110 143 K HA 0.447 4.762 4.320 -0.009 0.000 0.260 143 K C -0.328 176.231 176.600 -0.069 0.000 1.126 143 K CA -0.020 56.269 56.287 0.002 0.000 1.005 143 K CB 0.942 33.434 32.500 -0.012 0.000 1.336 143 K HN 0.776 nan 8.250 nan 0.000 0.369 144 V N 2.481 122.312 119.914 -0.139 0.000 2.932 144 V HA 0.269 4.384 4.120 -0.009 0.000 0.307 144 V C -1.596 174.318 176.094 -0.301 0.000 1.147 144 V CA -0.982 61.124 62.300 -0.324 0.000 0.951 144 V CB 2.222 33.678 31.823 -0.612 0.000 1.031 144 V HN 0.634 nan 8.190 nan 0.000 0.426 145 N N 6.580 125.015 118.700 -0.442 0.000 2.485 145 N HA 0.352 5.087 4.740 -0.009 0.000 0.243 145 N C -0.943 174.355 175.510 -0.352 0.000 0.987 145 N CA -0.450 52.346 53.050 -0.424 0.000 0.940 145 N CB 0.827 38.900 38.487 -0.690 0.000 1.122 145 N HN 0.586 nan 8.380 nan 0.000 0.509 146 I N 3.943 124.389 120.570 -0.207 0.000 2.325 146 I HA 0.058 4.223 4.170 -0.009 0.000 0.291 146 I C 1.497 177.579 176.117 -0.060 0.000 1.019 146 I CA -0.323 60.885 61.300 -0.153 0.000 1.302 146 I CB 0.961 38.852 38.000 -0.181 0.000 1.401 146 I HN 0.646 nan 8.210 nan 0.000 0.485 147 H N 5.774 124.762 119.070 -0.135 0.000 2.343 147 H HA 0.043 4.594 4.556 -0.009 0.000 0.303 147 H C 0.343 175.650 175.328 -0.035 0.000 1.068 147 H CA 0.998 57.015 56.048 -0.052 0.000 1.359 147 H CB 0.624 30.362 29.762 -0.041 0.000 1.402 147 H HN 0.622 nan 8.280 nan 0.000 0.515 148 S N -0.848 114.661 115.700 -0.317 0.000 2.547 148 S HA 0.533 4.998 4.470 -0.009 0.000 0.270 148 S C -1.142 173.208 174.600 -0.416 0.000 1.150 148 S CA -0.991 56.910 58.200 -0.499 0.000 0.850 148 S CB 1.553 64.301 63.200 -0.753 0.000 1.118 148 S HN 0.170 nan 8.310 nan 0.000 0.461 149 I N 1.072 121.353 120.570 -0.481 0.000 2.498 149 I HA 0.767 4.931 4.170 -0.009 0.000 0.290 149 I C 0.348 176.145 176.117 -0.534 0.000 1.032 149 I CA -0.572 60.432 61.300 -0.493 0.000 1.073 149 I CB 2.241 39.935 38.000 -0.510 0.000 1.251 149 I HN 1.009 nan 8.210 nan 0.000 0.426 150 G N 4.606 113.023 108.800 -0.638 0.000 2.660 150 G HA2 0.795 4.750 3.960 -0.009 0.000 0.294 150 G HA3 0.795 4.750 3.960 -0.009 0.000 0.294 150 G C -1.706 172.710 174.900 -0.806 0.000 1.369 150 G CA -0.423 44.346 45.100 -0.552 0.000 0.912 150 G HN 0.304 nan 8.290 nan 0.000 0.479 151 F N -0.078 119.756 119.950 -0.192 0.000 2.551 151 F HA 0.672 5.193 4.527 -0.010 0.000 0.316 151 F C 0.430 175.964 175.800 -0.445 0.000 1.089 151 F CA -0.943 56.822 58.000 -0.393 0.000 0.915 151 F CB 2.945 41.626 39.000 -0.532 0.000 1.186 151 F HN 0.385 nan 8.300 nan 0.000 0.456 152 S N 2.276 117.761 115.700 -0.358 0.000 2.601 152 S HA 0.474 4.939 4.470 -0.009 0.000 0.312 152 S C -0.328 174.085 174.600 -0.311 0.000 1.107 152 S CA -0.399 57.659 58.200 -0.236 0.000 1.129 152 S CB -0.116 63.015 63.200 -0.114 0.000 0.982 152 S HN 0.519 nan 8.310 nan 0.000 0.469 153 F N 2.059 122.063 119.950 0.091 0.000 2.720 153 F HA 0.398 4.919 4.527 -0.010 0.000 0.301 153 F C 1.309 177.134 175.800 0.042 0.000 1.103 153 F CA -0.237 57.800 58.000 0.062 0.000 1.291 153 F CB 0.397 39.423 39.000 0.044 0.000 1.086 153 F HN 0.345 nan 8.300 nan 0.000 0.592 154 S N 0.000 115.808 115.700 0.181 0.000 2.498 154 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 154 S CA 0.000 58.271 58.200 0.118 0.000 1.107 154 S CB 0.000 63.263 63.200 0.104 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517