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 3l6i_1_B DATA FIRST_RESID 6 DATA SEQUENCE HHHSHXNQLT QYTITEQEIN QSLAKHNNFS KDIGLPGVAD AHIVLTNLTS DATA SEQUENCE QIGREEPNKV TLTGDANLDX NSLFGSQKAT XKLKLKALPV FDKEKGAIFL DATA SEQUENCE KEXEVVDATV QPEKXQTVXQ TLLPYLNQAL RNYFNQQPAY VLREDGSQGE DATA SEQUENCE AXAKKLAKGI EVKPGEIVIP FT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.335 175.328 0.011 0.000 0.993 6 H CA 0.000 56.054 56.048 0.009 0.000 1.023 6 H CB 0.000 29.764 29.762 0.003 0.000 1.292 7 H N 0.671 119.678 119.070 -0.105 0.000 2.355 7 H HA 0.144 4.700 4.556 0.000 0.000 0.303 7 H C 0.159 175.207 175.328 -0.466 0.000 1.061 7 H CA 1.157 57.021 56.048 -0.308 0.000 1.368 7 H CB 0.626 30.133 29.762 -0.425 0.000 1.412 7 H HN 0.376 nan 8.280 nan 0.000 0.523 8 H N 0.044 119.100 119.070 -0.024 0.000 2.646 8 H HA 0.271 4.827 4.556 0.000 0.000 0.328 8 H C 0.120 175.441 175.328 -0.011 0.000 0.998 8 H CA -0.237 55.758 56.048 -0.088 0.000 1.225 8 H CB 1.371 31.064 29.762 -0.116 0.000 1.457 8 H HN 0.318 nan 8.280 nan 0.000 0.505 9 S N 1.993 117.753 115.700 0.099 0.000 2.580 9 S HA -0.048 4.422 4.470 0.000 0.000 0.266 9 S C 0.608 175.294 174.600 0.144 0.000 1.354 9 S CA -0.301 57.960 58.200 0.101 0.000 1.008 9 S CB 0.940 64.180 63.200 0.066 0.000 0.898 9 S HN 0.688 nan 8.310 nan 0.000 0.555 13 Q N 0.651 120.426 119.800 -0.042 0.000 2.369 13 Q HA 0.122 4.462 4.340 0.000 0.000 0.206 13 Q C 1.249 177.276 176.000 0.044 0.000 0.963 13 Q CA 0.830 56.632 55.803 -0.003 0.000 0.894 13 Q CB 0.229 29.041 28.738 0.122 0.000 0.965 13 Q HN 0.475 nan 8.270 nan 0.000 0.475 14 L N 0.049 121.269 121.223 -0.005 0.000 2.478 14 L HA -0.048 4.292 4.340 0.000 0.000 0.223 14 L C 1.993 178.917 176.870 0.090 0.000 1.140 14 L CA 1.219 56.090 54.840 0.051 0.000 0.842 14 L CB -0.001 42.001 42.059 -0.096 0.000 0.953 14 L HN 0.322 nan 8.230 nan 0.000 0.452 15 T N -4.526 109.923 114.554 -0.175 0.000 2.975 15 T HA 0.168 4.518 4.350 0.000 0.000 0.261 15 T C 0.380 174.553 174.700 -0.877 0.000 0.984 15 T CA -0.447 61.484 62.100 -0.282 0.000 0.911 15 T CB 0.414 69.185 68.868 -0.161 0.000 1.127 15 T HN 0.345 nan 8.240 nan 0.000 0.514 16 Q N -0.518 118.567 119.800 -1.191 0.000 2.575 16 Q HA 0.505 4.845 4.340 0.000 0.000 0.290 16 Q C -2.111 173.380 176.000 -0.849 0.000 0.963 16 Q CA -1.243 53.830 55.803 -1.216 0.000 0.783 16 Q CB 1.279 29.691 28.738 -0.544 0.000 1.467 16 Q HN 0.211 nan 8.270 nan 0.000 0.402 17 Y N 0.919 120.895 120.300 -0.541 0.000 2.328 17 Y HA 0.504 5.054 4.550 0.000 0.000 0.337 17 Y C -1.204 174.552 175.900 -0.240 0.000 0.966 17 Y CA -0.140 57.851 58.100 -0.181 0.000 1.136 17 Y CB 2.156 40.687 38.460 0.117 0.000 1.170 17 Y HN 0.700 nan 8.280 nan 0.000 0.470 18 T N 7.814 121.920 114.554 -0.745 0.000 2.797 18 T HA 0.540 4.891 4.350 0.000 0.000 0.279 18 T C -0.481 173.810 174.700 -0.682 0.000 0.991 18 T CA -0.451 61.259 62.100 -0.650 0.000 0.979 18 T CB 0.530 68.922 68.868 -0.793 0.000 0.943 18 T HN 0.483 nan 8.240 nan 0.000 0.444 19 I N 3.767 124.050 120.570 -0.478 0.000 2.355 19 I HA 0.315 4.485 4.170 0.000 0.000 0.288 19 I C 1.084 177.075 176.117 -0.210 0.000 0.999 19 I CA -0.733 60.319 61.300 -0.414 0.000 1.163 19 I CB 1.504 39.184 38.000 -0.533 0.000 1.316 19 I HN 0.666 nan 8.210 nan 0.000 0.454 20 T N 0.389 114.880 114.554 -0.105 0.000 2.862 20 T HA 0.317 4.667 4.350 0.000 0.000 0.276 20 T C 0.932 175.627 174.700 -0.009 0.000 0.974 20 T CA -0.614 61.483 62.100 -0.004 0.000 0.966 20 T CB 1.416 70.333 68.868 0.081 0.000 1.072 20 T HN 0.581 nan 8.240 nan 0.000 0.538 21 E N -0.138 120.066 120.200 0.007 0.000 2.085 21 E HA -0.236 4.114 4.350 0.000 0.000 0.194 21 E C 2.227 178.834 176.600 0.011 0.000 0.994 21 E CA 1.377 57.779 56.400 0.003 0.000 0.801 21 E CB -0.115 29.585 29.700 0.001 0.000 0.743 21 E HN 0.781 nan 8.360 nan 0.000 0.453 22 Q N 0.772 120.578 119.800 0.010 0.000 2.167 22 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 22 Q C 1.691 177.715 176.000 0.040 0.000 0.970 22 Q CA 1.335 57.147 55.803 0.015 0.000 0.855 22 Q CB 0.133 28.872 28.738 0.002 0.000 0.911 22 Q HN 0.310 nan 8.270 nan 0.000 0.438 23 E N 0.173 120.403 120.200 0.051 0.000 2.072 23 E HA -0.173 4.177 4.350 0.000 0.000 0.191 23 E C 2.003 178.696 176.600 0.155 0.000 0.985 23 E CA 0.960 57.426 56.400 0.111 0.000 0.801 23 E CB 0.048 29.806 29.700 0.097 0.000 0.750 23 E HN 0.368 nan 8.360 nan 0.000 0.452 24 I N 1.908 122.537 120.570 0.098 0.000 2.179 24 I HA -0.280 3.890 4.170 0.000 0.000 0.242 24 I C 1.796 177.964 176.117 0.085 0.000 1.088 24 I CA 1.457 62.828 61.300 0.118 0.000 1.357 24 I CB -1.383 36.653 38.000 0.059 0.000 1.051 24 I HN 0.188 nan 8.210 nan 0.000 0.409 25 N N 0.542 119.274 118.700 0.052 0.000 2.036 25 N HA -0.264 4.476 4.740 0.000 0.000 0.195 25 N C 1.771 177.296 175.510 0.024 0.000 1.037 25 N CA 1.361 54.431 53.050 0.034 0.000 0.855 25 N CB -0.236 38.264 38.487 0.022 0.000 1.033 25 N HN 0.501 nan 8.380 nan 0.000 0.423 26 Q N 0.303 120.122 119.800 0.031 0.000 2.084 26 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 26 Q C 2.219 178.205 176.000 -0.023 0.000 0.978 26 Q CA 1.192 57.004 55.803 0.014 0.000 0.844 26 Q CB -0.130 28.628 28.738 0.033 0.000 0.898 26 Q HN 0.257 nan 8.270 nan 0.000 0.426 27 S N 0.348 116.044 115.700 -0.006 0.000 2.368 27 S HA -0.065 4.405 4.470 0.000 0.000 0.224 27 S C 1.876 176.289 174.600 -0.312 0.000 1.029 27 S CA 0.684 58.823 58.200 -0.101 0.000 0.988 27 S CB -0.091 63.119 63.200 0.018 0.000 0.838 27 S HN 0.282 nan 8.310 nan 0.000 0.462 28 L N 1.086 122.210 121.223 -0.165 0.000 2.093 28 L HA -0.028 4.312 4.340 0.000 0.000 0.208 28 L C 2.920 179.681 176.870 -0.181 0.000 1.085 28 L CA 1.110 55.844 54.840 -0.177 0.000 0.755 28 L CB -0.682 41.426 42.059 0.082 0.000 0.904 28 L HN 0.402 nan 8.230 nan 0.000 0.435 29 A N -0.148 122.618 122.820 -0.090 0.000 1.978 29 A HA -0.254 4.066 4.320 0.000 0.000 0.220 29 A C 2.234 179.784 177.584 -0.057 0.000 1.170 29 A CA 1.734 53.749 52.037 -0.036 0.000 0.636 29 A CB -0.357 18.636 19.000 -0.012 0.000 0.810 29 A HN 0.174 nan 8.150 nan 0.000 0.448 30 K N 0.054 120.364 120.400 -0.151 0.000 2.280 30 K HA -0.050 4.270 4.320 0.000 0.000 0.202 30 K C 0.348 176.975 176.600 0.044 0.000 1.047 30 K CA 0.706 56.947 56.287 -0.078 0.000 0.942 30 K CB -0.419 32.021 32.500 -0.100 0.000 0.739 30 K HN 0.806 nan 8.250 nan 0.000 0.457 31 H N 0.037 119.148 119.070 0.068 0.000 2.551 31 H HA 0.128 4.684 4.556 0.000 0.000 0.358 31 H C -0.102 175.283 175.328 0.095 0.000 1.151 31 H CA -1.095 55.003 56.048 0.082 0.000 1.374 31 H CB 0.512 30.344 29.762 0.117 0.000 1.473 31 H HN 0.003 nan 8.280 nan 0.000 0.574 32 N N 2.593 121.430 118.700 0.227 0.000 2.447 32 N HA -0.100 4.640 4.740 0.000 0.000 0.263 32 N C -0.385 175.227 175.510 0.171 0.000 1.226 32 N CA 0.112 53.253 53.050 0.152 0.000 0.906 32 N CB 0.360 38.911 38.487 0.106 0.000 1.060 32 N HN 0.559 nan 8.380 nan 0.000 0.468 33 N N 1.807 120.571 118.700 0.107 0.000 2.353 33 N HA -0.145 4.595 4.740 0.000 0.000 0.248 33 N C 0.146 175.634 175.510 -0.036 0.000 1.240 33 N CA 0.380 53.475 53.050 0.074 0.000 0.862 33 N CB 0.400 38.919 38.487 0.054 0.000 1.086 33 N HN 0.436 nan 8.380 nan 0.000 0.453 34 F N 1.998 121.732 119.950 -0.361 0.000 2.569 34 F HA -0.051 4.476 4.527 0.000 0.000 0.395 34 F C 0.472 176.067 175.800 -0.341 0.000 1.028 34 F CA 0.415 57.990 58.000 -0.707 0.000 1.158 34 F CB 0.264 38.771 39.000 -0.823 0.000 1.023 34 F HN 0.193 nan 8.300 nan 0.000 0.547 35 S N 7.190 122.433 115.700 -0.760 0.000 2.775 35 S HA 0.541 5.011 4.470 0.000 0.000 0.277 35 S C -1.244 173.010 174.600 -0.577 0.000 1.156 35 S CA -0.771 57.112 58.200 -0.527 0.000 1.081 35 S CB 0.252 63.373 63.200 -0.131 0.000 1.054 35 S HN 0.658 nan 8.310 nan 0.000 0.482 36 K N 2.648 122.592 120.400 -0.759 0.000 2.532 36 K HA 0.407 4.727 4.320 0.000 0.000 0.265 36 K C -1.755 174.706 176.600 -0.233 0.000 0.948 36 K CA -0.859 55.158 56.287 -0.450 0.000 0.842 36 K CB 1.417 33.554 32.500 -0.603 0.000 1.392 36 K HN 0.499 nan 8.250 nan 0.000 0.436 37 D N 2.009 122.415 120.400 0.011 0.000 2.255 37 D HA 0.441 5.081 4.640 0.000 0.000 0.249 37 D C 0.161 176.473 176.300 0.019 0.000 1.078 37 D CA -0.156 53.882 54.000 0.063 0.000 0.896 37 D CB 0.788 41.627 40.800 0.066 0.000 1.194 37 D HN 0.404 nan 8.370 nan 0.000 0.429 38 I N -2.137 118.444 120.570 0.018 0.000 2.730 38 I HA 0.829 4.999 4.170 0.000 0.000 0.298 38 I C 0.503 176.573 176.117 -0.078 0.000 1.089 38 I CA -0.671 60.653 61.300 0.040 0.000 1.041 38 I CB 2.203 40.270 38.000 0.111 0.000 1.235 38 I HN 0.534 nan 8.210 nan 0.000 0.423 39 G N 4.091 112.734 108.800 -0.261 0.000 2.451 39 G HA2 -0.014 3.946 3.960 0.000 0.000 0.208 39 G HA3 -0.014 3.946 3.960 0.000 0.000 0.208 39 G C -1.540 173.021 174.900 -0.564 0.000 1.248 39 G CA -0.674 44.006 45.100 -0.699 0.000 0.989 39 G HN 0.656 nan 8.290 nan 0.000 0.559 40 L N 1.906 122.876 121.223 -0.422 0.000 2.353 40 L HA 0.482 4.822 4.340 0.000 0.000 0.270 40 L C -2.123 174.655 176.870 -0.154 0.000 1.003 40 L CA -1.857 52.827 54.840 -0.260 0.000 0.862 40 L CB 0.699 42.624 42.059 -0.225 0.000 1.221 40 L HN 0.269 nan 8.230 nan 0.000 0.430 41 P HA 0.214 nan 4.420 nan 0.000 0.262 41 P C 0.960 178.214 177.300 -0.077 0.000 1.182 41 P CA 0.736 63.788 63.100 -0.081 0.000 0.761 41 P CB 0.717 32.382 31.700 -0.059 0.000 0.795 42 G N 1.140 109.892 108.800 -0.080 0.000 2.176 42 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 42 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 42 G C 0.547 175.383 174.900 -0.106 0.000 0.979 42 G CA 0.259 45.308 45.100 -0.085 0.000 0.641 42 G HN 0.437 nan 8.290 nan 0.000 0.530 43 V N -0.995 118.854 119.914 -0.107 0.000 3.449 43 V HA 0.802 4.922 4.120 0.000 0.000 0.208 43 V C 0.883 176.910 176.094 -0.112 0.000 1.269 43 V CA 1.416 63.649 62.300 -0.112 0.000 1.301 43 V CB 0.789 32.559 31.823 -0.089 0.000 1.306 43 V HN 1.694 nan 8.190 nan 0.000 0.531 44 A N 1.739 124.493 122.820 -0.111 0.000 2.509 44 A HA 0.670 4.990 4.320 0.000 0.000 0.282 44 A C -1.855 175.657 177.584 -0.121 0.000 1.054 44 A CA -0.202 51.777 52.037 -0.097 0.000 0.820 44 A CB 0.979 19.937 19.000 -0.071 0.000 1.333 44 A HN 0.517 nan 8.150 nan 0.000 0.409 45 D N 0.627 120.972 120.400 -0.091 0.000 2.643 45 D HA 0.846 5.486 4.640 0.000 0.000 0.283 45 D C -0.599 175.677 176.300 -0.039 0.000 1.242 45 D CA 0.033 53.978 54.000 -0.091 0.000 0.863 45 D CB 1.666 42.406 40.800 -0.100 0.000 1.382 45 D HN 1.447 nan 8.370 nan 0.000 0.444 46 A N -0.280 122.530 122.820 -0.017 0.000 2.589 46 A HA 0.551 4.871 4.320 0.000 0.000 0.296 46 A C -1.914 175.702 177.584 0.054 0.000 1.062 46 A CA -0.834 51.215 52.037 0.019 0.000 0.686 46 A CB 1.268 20.277 19.000 0.015 0.000 1.282 46 A HN 0.752 nan 8.150 nan 0.000 0.404 47 H N 0.852 119.910 119.070 -0.021 0.000 2.517 47 H HA 0.715 5.271 4.556 0.000 0.000 0.317 47 H C -0.787 174.536 175.328 -0.007 0.000 1.080 47 H CA -0.151 55.880 56.048 -0.029 0.000 1.301 47 H CB 0.854 30.593 29.762 -0.039 0.000 1.425 47 H HN 0.702 nan 8.280 nan 0.000 0.471 48 I N 5.916 126.188 120.570 -0.496 0.000 2.509 48 I HA 0.470 4.640 4.170 0.000 0.000 0.293 48 I C -1.440 174.479 176.117 -0.329 0.000 1.020 48 I CA -0.898 60.250 61.300 -0.253 0.000 1.088 48 I CB 1.233 39.227 38.000 -0.010 0.000 1.267 48 I HN 0.402 nan 8.210 nan 0.000 0.430 49 V N 7.854 127.694 119.914 -0.123 0.000 2.487 49 V HA 0.419 4.539 4.120 0.000 0.000 0.298 49 V C -0.645 175.490 176.094 0.068 0.000 1.028 49 V CA -0.642 61.632 62.300 -0.043 0.000 0.860 49 V CB 1.691 33.509 31.823 -0.009 0.000 0.991 49 V HN 0.532 nan 8.190 nan 0.000 0.427 50 L N 6.058 127.372 121.223 0.151 0.000 2.313 50 L HA 0.874 5.214 4.340 0.000 0.000 0.283 50 L C 0.185 177.113 176.870 0.096 0.000 1.013 50 L CA 0.493 55.409 54.840 0.127 0.000 0.816 50 L CB 1.748 43.889 42.059 0.136 0.000 1.236 50 L HN 0.912 nan 8.230 nan 0.000 0.419 51 T N 0.633 115.228 114.554 0.068 0.000 2.883 51 T HA 0.474 4.824 4.350 0.000 0.000 0.296 51 T C 0.114 174.845 174.700 0.052 0.000 1.117 51 T CA -0.529 61.608 62.100 0.063 0.000 1.006 51 T CB 1.472 70.370 68.868 0.049 0.000 1.191 51 T HN 0.577 nan 8.240 nan 0.000 0.508 52 N N -0.286 118.443 118.700 0.050 0.000 2.862 52 N HA -0.127 4.613 4.740 0.000 0.000 0.248 52 N C -0.649 174.882 175.510 0.035 0.000 1.116 52 N CA 0.270 53.342 53.050 0.036 0.000 0.727 52 N CB -1.866 36.638 38.487 0.027 0.000 1.083 52 N HN 0.799 nan 8.380 nan 0.000 0.555 53 L N 0.503 121.757 121.223 0.052 0.000 2.499 53 L HA 0.141 4.481 4.340 0.000 0.000 0.273 53 L C 0.686 177.573 176.870 0.028 0.000 1.195 53 L CA 0.663 55.531 54.840 0.046 0.000 0.882 53 L CB 0.504 42.616 42.059 0.088 0.000 1.133 53 L HN 0.118 nan 8.230 nan 0.000 0.483 54 T N 1.690 116.250 114.554 0.010 0.000 2.841 54 T HA 0.357 4.707 4.350 0.000 0.000 0.285 54 T C -0.221 174.475 174.700 -0.007 0.000 0.991 54 T CA -0.662 61.440 62.100 0.004 0.000 0.966 54 T CB 1.653 70.521 68.868 0.001 0.000 0.962 54 T HN 0.702 nan 8.240 nan 0.000 0.438 55 S N 3.522 119.218 115.700 -0.005 0.000 2.608 55 S HA 0.709 5.179 4.470 0.000 0.000 0.291 55 S C -0.902 173.689 174.600 -0.014 0.000 1.146 55 S CA -0.846 57.345 58.200 -0.014 0.000 1.043 55 S CB 1.381 64.576 63.200 -0.008 0.000 1.037 55 S HN 0.548 nan 8.310 nan 0.000 0.520 56 Q N 1.638 121.426 119.800 -0.020 0.000 2.303 56 Q HA 0.541 4.881 4.340 0.000 0.000 0.267 56 Q C -1.180 174.809 176.000 -0.018 0.000 1.011 56 Q CA -0.040 55.753 55.803 -0.017 0.000 0.740 56 Q CB 1.729 30.456 28.738 -0.018 0.000 1.250 56 Q HN 0.753 nan 8.270 nan 0.000 0.458 57 I N 1.669 122.231 120.570 -0.014 0.000 2.312 57 I HA 0.416 4.586 4.170 0.000 0.000 0.290 57 I C 0.978 177.087 176.117 -0.014 0.000 1.008 57 I CA -0.279 61.011 61.300 -0.016 0.000 1.226 57 I CB 1.225 39.213 38.000 -0.019 0.000 1.371 57 I HN 0.897 nan 8.210 nan 0.000 0.468 58 G N 5.393 114.184 108.800 -0.015 0.000 2.283 58 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 58 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 58 G C 1.125 176.019 174.900 -0.011 0.000 1.029 58 G CA -0.035 45.057 45.100 -0.014 0.000 0.840 58 G HN 0.622 nan 8.290 nan 0.000 0.505 59 R N -0.396 120.098 120.500 -0.011 0.000 2.140 59 R HA 0.110 4.450 4.340 0.000 0.000 0.213 59 R C 2.037 178.331 176.300 -0.009 0.000 1.059 59 R CA 1.521 57.615 56.100 -0.009 0.000 1.000 59 R CB -0.057 30.238 30.300 -0.009 0.000 0.910 59 R HN 0.724 nan 8.270 nan 0.000 0.455 60 E N 0.586 120.779 120.200 -0.011 0.000 2.343 60 E HA 0.095 4.445 4.350 0.000 0.000 0.223 60 E C -0.200 176.395 176.600 -0.010 0.000 0.977 60 E CA -0.365 56.029 56.400 -0.010 0.000 1.027 60 E CB 0.064 29.757 29.700 -0.011 0.000 1.769 60 E HN 0.148 nan 8.360 nan 0.000 0.531 61 E N 2.669 122.863 120.200 -0.010 0.000 2.324 61 E HA 0.017 4.367 4.350 0.000 0.000 0.271 61 E C -1.960 174.635 176.600 -0.009 0.000 1.028 61 E CA -1.410 54.985 56.400 -0.009 0.000 0.890 61 E CB 0.830 30.525 29.700 -0.008 0.000 1.004 61 E HN 0.071 nan 8.360 nan 0.000 0.431 62 P HA -0.211 nan 4.420 nan 0.000 0.217 62 P C 0.637 177.931 177.300 -0.010 0.000 1.148 62 P CA 1.288 64.382 63.100 -0.010 0.000 0.828 62 P CB 0.147 31.841 31.700 -0.010 0.000 0.783 63 N N -1.913 116.783 118.700 -0.007 0.000 2.236 63 N HA 0.041 4.781 4.740 0.000 0.000 0.196 63 N C 0.264 175.773 175.510 -0.001 0.000 1.114 63 N CA 0.235 53.283 53.050 -0.003 0.000 0.859 63 N CB 0.215 38.703 38.487 0.001 0.000 0.982 63 N HN 0.125 nan 8.380 nan 0.000 0.493 64 K N -0.068 120.328 120.400 -0.006 0.000 2.258 64 K HA 0.608 4.929 4.320 0.000 0.000 0.236 64 K C -0.975 175.616 176.600 -0.015 0.000 1.008 64 K CA -0.885 55.396 56.287 -0.009 0.000 0.869 64 K CB 2.733 35.227 32.500 -0.011 0.000 1.171 64 K HN -0.230 nan 8.250 nan 0.000 0.447 65 V N 1.215 121.116 119.914 -0.022 0.000 2.604 65 V HA 0.355 4.475 4.120 0.000 0.000 0.305 65 V C -0.261 175.805 176.094 -0.046 0.000 1.043 65 V CA -0.743 61.538 62.300 -0.031 0.000 0.888 65 V CB 1.873 33.677 31.823 -0.032 0.000 0.995 65 V HN 1.011 nan 8.190 nan 0.000 0.429 66 T N 2.534 117.061 114.554 -0.044 0.000 2.940 66 T HA 0.847 5.197 4.350 0.000 0.000 0.288 66 T C -1.076 173.587 174.700 -0.061 0.000 1.033 66 T CA -0.771 61.297 62.100 -0.054 0.000 1.033 66 T CB 1.840 70.684 68.868 -0.040 0.000 1.079 66 T HN 0.213 nan 8.240 nan 0.000 0.496 67 L N 1.346 122.523 121.223 -0.076 0.000 2.386 67 L HA 0.653 4.993 4.340 0.000 0.000 0.271 67 L C 0.085 176.923 176.870 -0.053 0.000 0.993 67 L CA -0.332 54.465 54.840 -0.073 0.000 0.819 67 L CB 2.282 44.268 42.059 -0.121 0.000 1.294 67 L HN 0.967 nan 8.230 nan 0.000 0.414 68 T N 1.637 116.172 114.554 -0.033 0.000 2.855 68 T HA 0.884 5.234 4.350 0.000 0.000 0.281 68 T C -0.117 174.575 174.700 -0.012 0.000 1.007 68 T CA -0.616 61.471 62.100 -0.022 0.000 1.009 68 T CB 1.775 70.635 68.868 -0.015 0.000 0.983 68 T HN 0.789 nan 8.240 nan 0.000 0.455 69 G N 1.223 110.017 108.800 -0.010 0.000 2.692 69 G HA2 0.582 4.542 3.960 0.000 0.000 0.291 69 G HA3 0.582 4.542 3.960 0.000 0.000 0.291 69 G C -1.935 172.969 174.900 0.006 0.000 1.423 69 G CA -0.683 44.419 45.100 0.003 0.000 0.843 69 G HN 0.518 nan 8.290 nan 0.000 0.486 70 D N 0.087 120.497 120.400 0.016 0.000 2.163 70 D HA 0.646 5.286 4.640 0.000 0.000 0.248 70 D C -0.075 176.240 176.300 0.024 0.000 1.035 70 D CA 0.135 54.145 54.000 0.018 0.000 0.872 70 D CB 2.036 42.848 40.800 0.020 0.000 1.183 70 D HN 0.609 nan 8.370 nan 0.000 0.445 71 A N 2.514 125.348 122.820 0.023 0.000 2.386 71 A HA 0.553 4.873 4.320 0.000 0.000 0.311 71 A C -0.591 177.009 177.584 0.027 0.000 1.068 71 A CA -0.839 51.215 52.037 0.030 0.000 0.743 71 A CB 1.114 20.131 19.000 0.029 0.000 1.258 71 A HN 0.429 nan 8.150 nan 0.000 0.429 72 N N 0.965 119.682 118.700 0.028 0.000 2.372 72 N HA 0.679 5.419 4.740 0.000 0.000 0.291 72 N C -1.481 174.043 175.510 0.022 0.000 1.024 72 N CA -0.168 52.898 53.050 0.027 0.000 0.873 72 N CB 1.702 40.209 38.487 0.032 0.000 1.206 72 N HN 0.509 nan 8.380 nan 0.000 0.486 73 L N 1.011 122.250 121.223 0.027 0.000 2.408 73 L HA 0.437 4.777 4.340 0.000 0.000 0.268 73 L C 0.169 177.063 176.870 0.039 0.000 0.986 73 L CA -0.691 54.165 54.840 0.027 0.000 0.820 73 L CB 1.980 44.053 42.059 0.023 0.000 1.303 73 L HN 0.388 nan 8.230 nan 0.000 0.411 77 S N 0.794 116.464 115.700 -0.050 0.000 2.709 77 S HA 0.496 4.966 4.470 0.000 0.000 0.302 77 S C 1.213 175.724 174.600 -0.149 0.000 1.127 77 S CA -0.873 57.281 58.200 -0.076 0.000 0.905 77 S CB 1.384 64.564 63.200 -0.033 0.000 1.151 77 S HN 0.454 nan 8.310 nan 0.000 0.510 78 L N 0.033 121.098 121.223 -0.263 0.000 1.991 78 L HA -0.182 4.158 4.340 0.000 0.000 0.221 78 L C 0.710 177.162 176.870 -0.697 0.000 1.079 78 L CA 2.061 56.535 54.840 -0.611 0.000 0.778 78 L CB -0.344 41.134 42.059 -0.968 0.000 0.893 78 L HN 0.612 nan 8.230 nan 0.000 0.437 79 F N -1.099 118.850 119.950 -0.002 0.000 2.735 79 F HA 0.475 5.002 4.527 0.000 0.000 0.304 79 F C 0.646 176.445 175.800 -0.001 0.000 1.119 79 F CA -0.231 57.768 58.000 -0.001 0.000 1.280 79 F CB 0.670 39.670 39.000 -0.000 0.000 0.994 79 F HN -0.044 nan 8.300 nan 0.000 0.520 80 G N -0.705 108.147 108.800 0.086 0.000 2.596 80 G HA2 0.467 4.427 3.960 0.000 0.000 0.296 80 G HA3 0.467 4.427 3.960 0.000 0.000 0.296 80 G C -1.394 173.520 174.900 0.023 0.000 1.513 80 G CA -0.668 44.470 45.100 0.063 0.000 0.851 80 G HN -0.081 nan 8.290 nan 0.000 0.548 81 S N -0.463 115.249 115.700 0.020 0.000 2.621 81 S HA 0.836 5.306 4.470 0.000 0.000 0.302 81 S C -0.540 174.070 174.600 0.016 0.000 1.093 81 S CA -0.653 57.553 58.200 0.011 0.000 1.017 81 S CB 1.999 65.203 63.200 0.006 0.000 1.077 81 S HN 0.915 nan 8.310 nan 0.000 0.517 82 Q N 1.323 121.132 119.800 0.015 0.000 2.327 82 Q HA 0.336 4.676 4.340 0.000 0.000 0.265 82 Q C -1.932 174.079 176.000 0.018 0.000 0.993 82 Q CA -0.596 55.218 55.803 0.018 0.000 0.885 82 Q CB 0.920 29.669 28.738 0.019 0.000 1.379 82 Q HN 0.279 nan 8.270 nan 0.000 0.408 83 K N 1.932 122.343 120.400 0.019 0.000 2.276 83 K HA 0.833 5.153 4.320 0.000 0.000 0.283 83 K C -0.831 175.781 176.600 0.020 0.000 1.044 83 K CA 0.010 56.309 56.287 0.021 0.000 0.944 83 K CB 1.348 33.859 32.500 0.020 0.000 1.012 83 K HN 0.712 nan 8.250 nan 0.000 0.472 84 A N 1.580 124.413 122.820 0.021 0.000 2.556 84 A HA 0.706 5.026 4.320 0.000 0.000 0.294 84 A C -0.254 177.342 177.584 0.020 0.000 1.091 84 A CA -0.596 51.453 52.037 0.020 0.000 0.704 84 A CB 1.371 20.383 19.000 0.020 0.000 1.300 84 A HN 0.708 nan 8.150 nan 0.000 0.406 88 L N 1.741 122.960 121.223 -0.007 0.000 2.330 88 L HA 0.564 4.904 4.340 0.000 0.000 0.271 88 L C -0.288 176.569 176.870 -0.022 0.000 1.013 88 L CA -0.880 53.951 54.840 -0.016 0.000 0.816 88 L CB 1.918 43.961 42.059 -0.026 0.000 1.287 88 L HN 0.489 nan 8.230 nan 0.000 0.435 89 K N 3.048 123.432 120.400 -0.026 0.000 2.426 89 K HA 0.684 5.004 4.320 0.000 0.000 0.254 89 K C -1.623 174.951 176.600 -0.044 0.000 0.936 89 K CA -0.522 55.746 56.287 -0.033 0.000 0.801 89 K CB 1.519 34.004 32.500 -0.025 0.000 1.139 89 K HN 0.482 nan 8.250 nan 0.000 0.424 90 L N 2.732 123.917 121.223 -0.063 0.000 2.323 90 L HA 0.619 4.959 4.340 0.000 0.000 0.265 90 L C -0.639 176.181 176.870 -0.082 0.000 1.012 90 L CA -1.060 53.730 54.840 -0.082 0.000 0.820 90 L CB 2.066 44.047 42.059 -0.130 0.000 1.334 90 L HN 0.573 nan 8.230 nan 0.000 0.427 91 K N 1.088 121.442 120.400 -0.077 0.000 2.464 91 K HA 0.895 5.215 4.320 0.000 0.000 0.253 91 K C -1.778 174.781 176.600 -0.068 0.000 0.933 91 K CA -0.393 55.855 56.287 -0.065 0.000 0.801 91 K CB 2.559 35.035 32.500 -0.040 0.000 1.271 91 K HN 0.769 nan 8.250 nan 0.000 0.430 92 A N 2.534 125.317 122.820 -0.062 0.000 2.609 92 A HA 0.593 4.913 4.320 0.000 0.000 0.291 92 A C -2.182 175.392 177.584 -0.017 0.000 1.096 92 A CA -0.777 51.231 52.037 -0.047 0.000 0.684 92 A CB 1.447 20.393 19.000 -0.091 0.000 1.282 92 A HN 0.587 nan 8.150 nan 0.000 0.412 93 L N 1.761 122.989 121.223 0.009 0.000 2.276 93 L HA 0.622 4.962 4.340 0.000 0.000 0.286 93 L C -2.523 174.380 176.870 0.054 0.000 1.024 93 L CA -1.834 53.022 54.840 0.026 0.000 0.826 93 L CB 1.318 43.395 42.059 0.030 0.000 1.211 93 L HN 0.351 nan 8.230 nan 0.000 0.422 94 P HA 0.230 nan 4.420 nan 0.000 0.276 94 P C -1.248 176.129 177.300 0.127 0.000 1.235 94 P CA -0.122 63.035 63.100 0.096 0.000 0.772 94 P CB 1.102 32.843 31.700 0.069 0.000 0.871 95 V N 1.396 121.424 119.914 0.189 0.000 2.789 95 V HA 0.613 4.733 4.120 0.000 0.000 0.311 95 V C -1.017 175.266 176.094 0.315 0.000 1.073 95 V CA -1.123 61.301 62.300 0.206 0.000 0.921 95 V CB 1.904 33.816 31.823 0.147 0.000 1.009 95 V HN 0.244 nan 8.190 nan 0.000 0.426 96 F N 3.721 123.747 119.950 0.127 0.000 2.411 96 F HA 0.551 5.078 4.527 0.000 0.000 0.350 96 F C 0.223 176.115 175.800 0.154 0.000 1.114 96 F CA -0.649 57.437 58.000 0.144 0.000 1.135 96 F CB 1.113 40.172 39.000 0.099 0.000 1.120 96 F HN 0.849 nan 8.300 nan 0.000 0.495 97 D N 6.286 126.444 120.400 -0.402 0.000 2.396 97 D HA 0.128 4.768 4.640 0.000 0.000 0.225 97 D C 0.664 176.496 176.300 -0.780 0.000 1.121 97 D CA -0.074 53.708 54.000 -0.364 0.000 0.853 97 D CB 1.061 41.847 40.800 -0.024 0.000 1.043 97 D HN 0.674 nan 8.370 nan 0.000 0.500 98 K N 2.364 122.457 120.400 -0.511 0.000 2.063 98 K HA -0.163 4.157 4.320 0.000 0.000 0.208 98 K C 1.592 178.077 176.600 -0.191 0.000 1.048 98 K CA 1.194 57.293 56.287 -0.313 0.000 0.928 98 K CB 0.284 32.764 32.500 -0.033 0.000 0.713 98 K HN 0.510 nan 8.250 nan 0.000 0.442 99 E N 0.641 120.760 120.200 -0.137 0.000 2.110 99 E HA -0.173 4.177 4.350 0.000 0.000 0.193 99 E C 1.557 178.117 176.600 -0.066 0.000 0.988 99 E CA 1.165 57.521 56.400 -0.073 0.000 0.804 99 E CB 0.134 29.802 29.700 -0.054 0.000 0.745 99 E HN 0.279 nan 8.360 nan 0.000 0.458 100 K N -0.875 119.469 120.400 -0.094 0.000 2.361 100 K HA 0.119 4.439 4.320 0.000 0.000 0.194 100 K C 0.857 177.431 176.600 -0.042 0.000 1.032 100 K CA 0.470 56.736 56.287 -0.035 0.000 1.048 100 K CB 0.935 33.466 32.500 0.053 0.000 0.842 100 K HN 0.139 nan 8.250 nan 0.000 0.526 101 G N 1.894 110.614 108.800 -0.134 0.000 2.338 101 G HA2 -0.241 3.719 3.960 0.000 0.000 0.296 101 G HA3 -0.241 3.719 3.960 0.000 0.000 0.296 101 G C -0.174 174.821 174.900 0.158 0.000 1.040 101 G CA 0.371 45.506 45.100 0.058 0.000 1.004 101 G HN 0.471 nan 8.290 nan 0.000 0.509 102 A N -0.632 122.183 122.820 -0.008 0.000 2.498 102 A HA 0.863 5.183 4.320 0.000 0.000 0.298 102 A C -0.303 177.373 177.584 0.152 0.000 1.075 102 A CA -0.782 51.296 52.037 0.068 0.000 0.714 102 A CB 1.438 20.356 19.000 -0.138 0.000 1.299 102 A HN 0.721 nan 8.150 nan 0.000 0.407 103 I N 1.490 122.166 120.570 0.177 0.000 2.354 103 I HA 0.418 4.588 4.170 0.000 0.000 0.292 103 I C -1.144 174.973 176.117 0.001 0.000 0.989 103 I CA -0.165 61.276 61.300 0.236 0.000 1.188 103 I CB 1.136 39.285 38.000 0.249 0.000 1.342 103 I HN 0.536 nan 8.210 nan 0.000 0.457 104 F N 5.803 125.838 119.950 0.143 0.000 2.458 104 F HA 0.487 5.014 4.527 0.000 0.000 0.330 104 F C 0.018 175.884 175.800 0.110 0.000 1.082 104 F CA -0.702 57.371 58.000 0.123 0.000 0.995 104 F CB 1.339 40.386 39.000 0.079 0.000 1.170 104 F HN 0.149 nan 8.300 nan 0.000 0.478 105 L N 4.569 125.964 121.223 0.287 0.000 2.314 105 L HA 0.343 4.683 4.340 0.000 0.000 0.275 105 L C -0.241 176.718 176.870 0.147 0.000 1.068 105 L CA -0.612 54.308 54.840 0.133 0.000 0.894 105 L CB 0.065 42.105 42.059 -0.031 0.000 1.275 105 L HN 0.476 nan 8.230 nan 0.000 0.432 106 K N 2.959 123.437 120.400 0.130 0.000 2.087 106 K HA 0.539 4.859 4.320 0.000 0.000 0.255 106 K C 0.129 176.767 176.600 0.063 0.000 0.988 106 K CA -0.668 55.684 56.287 0.108 0.000 0.915 106 K CB 1.614 34.163 32.500 0.081 0.000 1.043 106 K HN 0.488 nan 8.250 nan 0.000 0.457 110 V N 2.585 122.485 119.914 -0.023 0.000 2.521 110 V HA 0.041 4.161 4.120 0.000 0.000 0.286 110 V C 0.759 176.841 176.094 -0.019 0.000 1.034 110 V CA 0.034 62.319 62.300 -0.024 0.000 1.045 110 V CB 1.093 32.909 31.823 -0.012 0.000 0.974 110 V HN 0.702 nan 8.190 nan 0.000 0.480 111 V N 2.950 122.851 119.914 -0.022 0.000 2.788 111 V HA 0.202 4.322 4.120 0.000 0.000 0.241 111 V C 0.368 176.454 176.094 -0.012 0.000 1.083 111 V CA 1.002 63.291 62.300 -0.017 0.000 1.103 111 V CB 0.223 32.033 31.823 -0.021 0.000 0.800 111 V HN 0.880 nan 8.190 nan 0.000 0.476 112 D N -0.880 119.512 120.400 -0.013 0.000 2.732 112 D HA 0.736 5.376 4.640 0.000 0.000 0.229 112 D C -0.825 175.471 176.300 -0.006 0.000 1.152 112 D CA 0.148 54.143 54.000 -0.008 0.000 0.854 112 D CB 2.530 43.325 40.800 -0.008 0.000 1.590 112 D HN 0.247 nan 8.370 nan 0.000 0.468 113 A N 0.667 123.486 122.820 -0.001 0.000 2.517 113 A HA 0.689 5.009 4.320 0.000 0.000 0.297 113 A C -0.848 176.740 177.584 0.006 0.000 1.050 113 A CA -0.702 51.337 52.037 0.002 0.000 0.694 113 A CB 1.555 20.559 19.000 0.007 0.000 1.277 113 A HN 0.423 nan 8.150 nan 0.000 0.400 114 T N -0.578 113.980 114.554 0.006 0.000 2.881 114 T HA 0.700 5.050 4.350 0.000 0.000 0.290 114 T C -0.617 174.090 174.700 0.010 0.000 1.000 114 T CA -0.664 61.441 62.100 0.008 0.000 0.978 114 T CB 1.241 70.113 68.868 0.006 0.000 0.997 114 T HN 0.852 nan 8.240 nan 0.000 0.443 115 V N 2.948 122.869 119.914 0.013 0.000 2.667 115 V HA 0.611 4.731 4.120 0.000 0.000 0.308 115 V C -0.607 175.495 176.094 0.013 0.000 1.048 115 V CA -0.866 61.442 62.300 0.014 0.000 0.928 115 V CB 1.808 33.641 31.823 0.017 0.000 1.004 115 V HN 0.856 nan 8.190 nan 0.000 0.444 116 Q N 2.924 122.732 119.800 0.014 0.000 2.340 116 Q HA 0.484 4.824 4.340 0.000 0.000 0.268 116 Q C -2.767 173.242 176.000 0.015 0.000 1.031 116 Q CA -2.212 53.599 55.803 0.013 0.000 0.804 116 Q CB 2.367 31.113 28.738 0.012 0.000 1.286 116 Q HN 0.421 nan 8.270 nan 0.000 0.448 117 P HA 0.072 nan 4.420 nan 0.000 0.275 117 P C 0.458 177.767 177.300 0.015 0.000 1.228 117 P CA -0.081 63.028 63.100 0.014 0.000 0.786 117 P CB 0.867 32.575 31.700 0.015 0.000 0.927 118 E N 2.220 122.428 120.200 0.013 0.000 2.333 118 E HA -0.166 4.184 4.350 0.000 0.000 0.198 118 E C 0.586 177.195 176.600 0.015 0.000 1.007 118 E CA 0.563 56.971 56.400 0.013 0.000 0.845 118 E CB 0.084 29.791 29.700 0.012 0.000 0.766 118 E HN 0.423 nan 8.360 nan 0.000 0.507 122 T N 0.378 114.946 114.554 0.023 0.000 2.777 122 T HA 0.060 4.410 4.350 0.000 0.000 0.266 122 T C 1.024 175.740 174.700 0.028 0.000 1.040 122 T CA 1.159 63.274 62.100 0.025 0.000 1.141 122 T CB -0.181 68.702 68.868 0.025 0.000 0.868 122 T HN 0.117 nan 8.240 nan 0.000 0.444 126 T N 1.425 116.019 114.554 0.067 0.000 2.915 126 T HA 0.084 4.434 4.350 0.000 0.000 0.269 126 T C 1.272 176.077 174.700 0.175 0.000 1.071 126 T CA 1.266 63.426 62.100 0.099 0.000 1.132 126 T CB -0.045 68.870 68.868 0.079 0.000 0.878 126 T HN 0.251 nan 8.240 nan 0.000 0.479 127 L N 0.263 121.576 121.223 0.150 0.000 2.509 127 L HA 0.224 4.564 4.340 0.000 0.000 0.222 127 L C 2.057 179.063 176.870 0.226 0.000 1.123 127 L CA 0.144 55.115 54.840 0.218 0.000 0.856 127 L CB -0.346 41.776 42.059 0.105 0.000 0.985 127 L HN 0.252 nan 8.230 nan 0.000 0.456 128 L N 0.522 121.825 121.223 0.132 0.000 2.042 128 L HA -0.164 4.176 4.340 0.000 0.000 0.210 128 L C -0.162 176.740 176.870 0.052 0.000 1.076 128 L CA 1.586 56.474 54.840 0.080 0.000 0.749 128 L CB -1.697 40.389 42.059 0.044 0.000 0.893 128 L HN 0.254 nan 8.230 nan 0.000 0.432 129 P HA -0.178 nan 4.420 nan 0.000 0.218 129 P C 1.142 178.335 177.300 -0.178 0.000 1.149 129 P CA 1.495 64.518 63.100 -0.128 0.000 0.817 129 P CB -0.048 31.496 31.700 -0.260 0.000 0.785 130 Y N -0.943 119.381 120.300 0.040 0.000 2.220 130 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 130 Y C 2.334 178.279 175.900 0.075 0.000 1.129 130 Y CA 0.585 58.716 58.100 0.051 0.000 1.161 130 Y CB -1.321 37.164 38.460 0.042 0.000 0.997 130 Y HN -0.144 nan 8.280 nan 0.000 0.522 131 L N 0.655 122.010 121.223 0.219 0.000 2.046 131 L HA -0.227 4.113 4.340 0.000 0.000 0.208 131 L C 1.796 178.744 176.870 0.131 0.000 1.077 131 L CA 1.749 56.694 54.840 0.175 0.000 0.747 131 L CB -0.974 41.158 42.059 0.123 0.000 0.896 131 L HN 0.123 nan 8.230 nan 0.000 0.432 132 N N -0.209 118.537 118.700 0.076 0.000 2.061 132 N HA -0.278 4.462 4.740 0.000 0.000 0.193 132 N C 1.809 177.369 175.510 0.084 0.000 1.030 132 N CA 1.737 54.819 53.050 0.053 0.000 0.856 132 N CB -0.367 38.129 38.487 0.015 0.000 1.023 132 N HN 0.642 nan 8.380 nan 0.000 0.424 133 Q N 0.347 120.194 119.800 0.078 0.000 2.084 133 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 133 Q C 1.864 177.964 176.000 0.167 0.000 0.978 133 Q CA 1.611 57.470 55.803 0.094 0.000 0.844 133 Q CB -0.094 28.682 28.738 0.064 0.000 0.898 133 Q HN 0.343 nan 8.270 nan 0.000 0.426 134 A N 0.928 123.881 122.820 0.222 0.000 1.902 134 A HA -0.140 4.180 4.320 0.000 0.000 0.217 134 A C 2.077 179.942 177.584 0.469 0.000 1.181 134 A CA 1.209 53.442 52.037 0.326 0.000 0.623 134 A CB -0.682 18.548 19.000 0.383 0.000 0.818 134 A HN 0.455 nan 8.150 nan 0.000 0.443 135 L N -0.268 121.154 121.223 0.331 0.000 1.994 135 L HA -0.241 4.099 4.340 0.000 0.000 0.208 135 L C 2.913 180.028 176.870 0.408 0.000 1.071 135 L CA 2.019 57.023 54.840 0.273 0.000 0.745 135 L CB -0.575 41.535 42.059 0.085 0.000 0.892 135 L HN 0.596 nan 8.230 nan 0.000 0.431 136 R N -0.254 120.405 120.500 0.266 0.000 2.115 136 R HA -0.114 4.226 4.340 0.000 0.000 0.230 136 R C 1.844 178.280 176.300 0.226 0.000 1.111 136 R CA 1.435 57.678 56.100 0.237 0.000 0.976 136 R CB -0.574 29.809 30.300 0.138 0.000 0.870 136 R HN 0.341 nan 8.270 nan 0.000 0.445 137 N N 0.567 119.395 118.700 0.214 0.000 2.120 137 N HA -0.200 4.540 4.740 0.000 0.000 0.188 137 N C 1.541 177.167 175.510 0.193 0.000 1.024 137 N CA 1.424 54.577 53.050 0.171 0.000 0.852 137 N CB -0.442 38.133 38.487 0.147 0.000 1.003 137 N HN 0.334 nan 8.380 nan 0.000 0.424 138 Y N 0.564 120.945 120.300 0.136 0.000 2.109 138 Y HA -0.118 4.432 4.550 0.000 0.000 0.285 138 Y C 1.869 177.748 175.900 -0.035 0.000 1.131 138 Y CA 1.519 59.640 58.100 0.035 0.000 1.121 138 Y CB -0.650 37.871 38.460 0.102 0.000 0.987 138 Y HN -0.127 nan 8.280 nan 0.000 0.495 139 F N 0.701 120.767 119.950 0.193 0.000 2.451 139 F HA -0.124 4.403 4.527 0.000 0.000 0.299 139 F C 1.850 177.733 175.800 0.139 0.000 1.101 139 F CA 1.010 59.066 58.000 0.094 0.000 1.436 139 F CB -0.573 38.536 39.000 0.182 0.000 1.074 139 F HN 0.145 nan 8.300 nan 0.000 0.553 140 N N 0.148 118.989 118.700 0.234 0.000 2.396 140 N HA -0.138 4.602 4.740 0.000 0.000 0.180 140 N C 1.761 177.294 175.510 0.039 0.000 1.028 140 N CA 1.053 54.172 53.050 0.116 0.000 0.893 140 N CB -0.217 38.294 38.487 0.040 0.000 0.967 140 N HN 0.531 nan 8.380 nan 0.000 0.440 141 Q N -0.814 119.024 119.800 0.064 0.000 2.353 141 Q HA 0.141 4.481 4.340 0.000 0.000 0.240 141 Q C 0.183 176.241 176.000 0.097 0.000 0.868 141 Q CA 0.099 55.931 55.803 0.049 0.000 0.944 141 Q CB 0.269 28.985 28.738 -0.037 0.000 1.104 141 Q HN -0.059 nan 8.270 nan 0.000 0.531 142 Q N 2.878 122.620 119.800 -0.096 0.000 2.431 142 Q HA 0.372 4.712 4.340 0.000 0.000 0.249 142 Q C -2.435 173.443 176.000 -0.203 0.000 1.025 142 Q CA -3.028 52.583 55.803 -0.320 0.000 0.835 142 Q CB 1.277 29.504 28.738 -0.852 0.000 1.207 142 Q HN 0.143 nan 8.270 nan 0.000 0.490 143 P HA 0.007 nan 4.420 nan 0.000 0.269 143 P C -0.374 176.866 177.300 -0.101 0.000 1.209 143 P CA 0.179 62.858 63.100 -0.701 0.000 0.776 143 P CB 1.265 32.406 31.700 -0.932 0.000 0.876 144 A N 2.429 125.268 122.820 0.032 0.000 2.016 144 A HA -0.034 4.286 4.320 0.000 0.000 0.217 144 A C 0.456 178.191 177.584 0.251 0.000 1.162 144 A CA 1.223 53.397 52.037 0.230 0.000 0.662 144 A CB -0.642 18.473 19.000 0.191 0.000 0.812 144 A HN 0.656 nan 8.150 nan 0.000 0.450 145 Y N -1.820 118.488 120.300 0.013 0.000 2.424 145 Y HA 0.447 4.997 4.550 0.000 0.000 0.323 145 Y C -1.601 174.310 175.900 0.018 0.000 1.174 145 Y CA -0.874 57.255 58.100 0.047 0.000 1.060 145 Y CB 1.680 40.187 38.460 0.079 0.000 1.314 145 Y HN -0.111 nan 8.280 nan 0.000 0.439 146 V N 6.771 126.605 119.914 -0.134 0.000 2.531 146 V HA 0.397 4.517 4.120 0.000 0.000 0.301 146 V C -0.283 175.803 176.094 -0.014 0.000 1.034 146 V CA -0.955 61.332 62.300 -0.021 0.000 0.865 146 V CB 1.673 33.448 31.823 -0.081 0.000 0.995 146 V HN 0.662 nan 8.190 nan 0.000 0.424 147 L N 5.412 126.738 121.223 0.171 0.000 2.453 147 L HA 0.418 4.758 4.340 0.000 0.000 0.272 147 L C 0.512 177.398 176.870 0.028 0.000 1.182 147 L CA 0.246 55.175 54.840 0.148 0.000 0.858 147 L CB 0.261 42.417 42.059 0.161 0.000 1.120 147 L HN 0.596 nan 8.230 nan 0.000 0.474 148 R N 2.068 122.562 120.500 -0.010 0.000 2.803 148 R HA 0.260 4.600 4.340 0.000 0.000 0.276 148 R C 0.231 176.508 176.300 -0.037 0.000 0.978 148 R CA -0.795 55.288 56.100 -0.027 0.000 0.939 148 R CB 2.019 32.299 30.300 -0.034 0.000 1.179 148 R HN 0.566 nan 8.270 nan 0.000 0.472 149 E N 0.788 120.970 120.200 -0.030 0.000 2.216 149 E HA -0.134 4.216 4.350 0.000 0.000 0.192 149 E C 0.081 176.666 176.600 -0.025 0.000 0.988 149 E CA 1.022 57.402 56.400 -0.033 0.000 0.834 149 E CB 0.251 29.936 29.700 -0.025 0.000 0.772 149 E HN 0.516 nan 8.360 nan 0.000 0.479 150 D N -0.369 120.022 120.400 -0.016 0.000 2.615 150 D HA 0.094 4.734 4.640 0.000 0.000 0.236 150 D C 0.562 176.866 176.300 0.005 0.000 1.233 150 D CA -0.178 53.819 54.000 -0.006 0.000 0.829 150 D CB 0.241 41.038 40.800 -0.005 0.000 1.024 150 D HN 0.040 nan 8.370 nan 0.000 0.490 151 G N 0.157 108.963 108.800 0.009 0.000 3.099 151 G HA2 0.407 4.367 3.960 0.000 0.000 0.151 151 G HA3 0.407 4.367 3.960 0.000 0.000 0.151 151 G C -0.197 174.730 174.900 0.045 0.000 1.265 151 G CA -0.232 44.889 45.100 0.036 0.000 0.981 151 G HN 0.259 nan 8.290 nan 0.000 0.601 152 S N -0.674 115.076 115.700 0.083 0.000 2.569 152 S HA 0.032 4.502 4.470 0.000 0.000 0.274 152 S C 1.123 175.759 174.600 0.061 0.000 1.353 152 S CA 0.364 58.623 58.200 0.098 0.000 1.023 152 S CB 1.161 64.468 63.200 0.178 0.000 0.876 152 S HN 0.597 nan 8.310 nan 0.000 0.540 153 Q N 1.808 121.646 119.800 0.064 0.000 2.170 153 Q HA -0.036 4.304 4.340 0.000 0.000 0.203 153 Q C 2.347 178.359 176.000 0.021 0.000 0.976 153 Q CA 1.357 57.178 55.803 0.029 0.000 0.858 153 Q CB -0.807 27.956 28.738 0.042 0.000 0.907 153 Q HN 0.994 nan 8.270 nan 0.000 0.433 154 G N 1.010 109.889 108.800 0.131 0.000 2.446 154 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 154 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 154 G C 1.182 176.095 174.900 0.022 0.000 1.168 154 G CA 0.934 46.196 45.100 0.270 0.000 0.771 154 G HN 0.389 nan 8.290 nan 0.000 0.551 155 E N 0.611 120.673 120.200 -0.229 0.000 2.110 155 E HA 0.077 4.427 4.350 0.000 0.000 0.193 155 E C 1.881 178.267 176.600 -0.356 0.000 0.988 155 E CA 0.430 56.387 56.400 -0.739 0.000 0.804 155 E CB -0.168 29.253 29.700 -0.465 0.000 0.745 155 E HN 0.415 nan 8.360 nan 0.000 0.458 159 K N 0.783 121.132 120.400 -0.085 0.000 2.209 159 K HA -0.039 4.282 4.320 0.000 0.000 0.204 159 K C 1.585 178.188 176.600 0.005 0.000 1.048 159 K CA 1.703 57.990 56.287 -0.001 0.000 0.940 159 K CB -0.112 32.371 32.500 -0.028 0.000 0.729 159 K HN 0.469 nan 8.250 nan 0.000 0.451 160 K N -0.195 120.172 120.400 -0.055 0.000 2.242 160 K HA 0.077 4.397 4.320 0.000 0.000 0.200 160 K C 1.752 178.336 176.600 -0.026 0.000 1.050 160 K CA 0.472 56.734 56.287 -0.043 0.000 0.981 160 K CB 0.353 32.806 32.500 -0.078 0.000 0.795 160 K HN 0.164 nan 8.250 nan 0.000 0.477 161 L N 0.678 121.870 121.223 -0.052 0.000 2.556 161 L HA 0.229 4.569 4.340 0.000 0.000 0.226 161 L C 0.809 177.714 176.870 0.059 0.000 1.089 161 L CA -0.396 54.436 54.840 -0.014 0.000 0.864 161 L CB 0.147 42.164 42.059 -0.071 0.000 1.067 161 L HN -0.066 nan 8.230 nan 0.000 0.477 162 A N 0.705 123.574 122.820 0.083 0.000 2.524 162 A HA 0.118 4.438 4.320 0.000 0.000 0.250 162 A C 0.972 178.653 177.584 0.162 0.000 1.078 162 A CA 0.198 52.282 52.037 0.077 0.000 0.761 162 A CB 0.289 19.295 19.000 0.011 0.000 1.012 162 A HN 0.104 nan 8.150 nan 0.000 0.500 163 K N 1.981 122.437 120.400 0.092 0.000 2.329 163 K HA 0.240 4.560 4.320 0.000 0.000 0.198 163 K C 0.984 177.700 176.600 0.193 0.000 1.085 163 K CA 1.204 57.581 56.287 0.150 0.000 0.961 163 K CB 0.636 33.188 32.500 0.087 0.000 0.971 163 K HN 0.865 nan 8.250 nan 0.000 0.502 164 G N 1.011 109.818 108.800 0.012 0.000 2.634 164 G HA2 0.534 4.494 3.960 0.000 0.000 0.309 164 G HA3 0.534 4.494 3.960 0.000 0.000 0.309 164 G C -1.372 173.387 174.900 -0.234 0.000 1.299 164 G CA -0.737 44.367 45.100 0.005 0.000 0.798 164 G HN 0.072 nan 8.290 nan 0.000 0.490 165 I N -2.727 117.774 120.570 -0.115 0.000 3.002 165 I HA 0.894 5.064 4.170 0.000 0.000 0.310 165 I C -1.036 175.041 176.117 -0.066 0.000 1.087 165 I CA -0.997 60.221 61.300 -0.137 0.000 1.017 165 I CB 2.689 40.630 38.000 -0.099 0.000 1.226 165 I HN 0.556 nan 8.210 nan 0.000 0.443 166 E N 2.437 122.589 120.200 -0.080 0.000 2.256 166 E HA 0.546 4.896 4.350 0.000 0.000 0.268 166 E C -1.856 174.708 176.600 -0.061 0.000 0.877 166 E CA -0.765 55.599 56.400 -0.060 0.000 0.757 166 E CB 2.705 32.362 29.700 -0.071 0.000 1.183 166 E HN 0.570 nan 8.360 nan 0.000 0.418 167 V N 5.163 125.052 119.914 -0.041 0.000 2.370 167 V HA 0.413 4.533 4.120 0.000 0.000 0.279 167 V C -0.027 176.044 176.094 -0.037 0.000 1.029 167 V CA -0.562 61.715 62.300 -0.038 0.000 0.870 167 V CB 1.153 32.963 31.823 -0.021 0.000 0.984 167 V HN 0.551 nan 8.190 nan 0.000 0.451 168 K N 4.627 125.002 120.400 -0.042 0.000 2.400 168 K HA 0.566 4.886 4.320 0.000 0.000 0.246 168 K C -2.938 173.648 176.600 -0.022 0.000 0.995 168 K CA -2.520 53.746 56.287 -0.034 0.000 0.840 168 K CB 1.739 34.212 32.500 -0.044 0.000 1.293 168 K HN 0.194 nan 8.250 nan 0.000 0.445 169 P HA 0.031 nan 4.420 nan 0.000 0.262 169 P C 0.619 177.924 177.300 0.007 0.000 1.199 169 P CA 1.018 64.115 63.100 -0.005 0.000 0.763 169 P CB 0.127 31.826 31.700 -0.002 0.000 0.790 170 G N 2.454 111.259 108.800 0.008 0.000 2.217 170 G HA2 -0.194 3.766 3.960 0.000 0.000 0.246 170 G HA3 -0.194 3.766 3.960 0.000 0.000 0.246 170 G C -0.198 174.716 174.900 0.023 0.000 0.990 170 G CA 0.282 45.398 45.100 0.027 0.000 0.627 170 G HN 0.664 nan 8.290 nan 0.000 0.522 171 E N -0.765 119.431 120.200 -0.006 0.000 2.390 171 E HA 0.662 5.012 4.350 0.000 0.000 0.280 171 E C -1.106 175.446 176.600 -0.080 0.000 0.992 171 E CA -1.276 55.099 56.400 -0.042 0.000 0.790 171 E CB 1.460 31.141 29.700 -0.031 0.000 1.248 171 E HN 0.240 nan 8.360 nan 0.000 0.447 172 I N 1.947 122.445 120.570 -0.120 0.000 2.336 172 I HA 0.321 4.491 4.170 0.000 0.000 0.292 172 I C -0.629 175.381 176.117 -0.179 0.000 0.991 172 I CA -1.180 60.044 61.300 -0.127 0.000 1.227 172 I CB 1.737 39.667 38.000 -0.117 0.000 1.366 172 I HN 0.322 nan 8.210 nan 0.000 0.466 173 V N 7.600 127.417 119.914 -0.163 0.000 2.483 173 V HA 0.433 4.553 4.120 0.000 0.000 0.295 173 V C 0.039 176.029 176.094 -0.173 0.000 1.035 173 V CA -0.509 61.675 62.300 -0.193 0.000 0.896 173 V CB 2.019 33.730 31.823 -0.186 0.000 0.986 173 V HN 0.475 nan 8.190 nan 0.000 0.447 174 I N 6.728 127.204 120.570 -0.157 0.000 2.371 174 I HA 0.349 4.519 4.170 0.000 0.000 0.282 174 I C -2.499 173.560 176.117 -0.096 0.000 1.031 174 I CA -1.911 59.311 61.300 -0.130 0.000 1.180 174 I CB 2.021 39.981 38.000 -0.066 0.000 1.336 174 I HN 0.421 nan 8.210 nan 0.000 0.467 175 P HA 0.125 nan 4.420 nan 0.000 0.275 175 P C 0.180 177.547 177.300 0.111 0.000 1.227 175 P CA -0.183 62.860 63.100 -0.095 0.000 0.781 175 P CB 0.482 32.143 31.700 -0.066 0.000 0.906 176 F N -0.476 119.455 119.950 -0.031 0.000 2.512 176 F HA 0.100 4.627 4.527 0.000 0.000 0.296 176 F C 1.520 177.309 175.800 -0.019 0.000 1.110 176 F CA 0.722 58.709 58.000 -0.022 0.000 1.446 176 F CB -0.719 38.272 39.000 -0.015 0.000 1.092 176 F HN 0.181 nan 8.300 nan 0.000 0.554 177 T N 0.000 114.639 114.554 0.142 0.000 3.816 177 T HA 0.000 4.350 4.350 0.000 0.000 0.228 177 T CA 0.000 62.144 62.100 0.073 0.000 1.349 177 T CB 0.000 68.894 68.868 0.043 0.000 0.612 177 T HN 0.000 nan 8.240 nan 0.000 0.658