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 3p05_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL CCWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPXXXXX XXXXXMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE LDIRQGPKEP FRDYVDRFYK TLRAEQASQE VKNAATETLL VQNANPDCKT DATA SEQUENCE ILKALGPGAT LEEMMTACQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.236 177.300 -0.106 0.000 1.155 1 P CA 0.000 63.030 63.100 -0.117 0.000 0.800 1 P CB 0.000 31.622 31.700 -0.130 0.000 0.726 2 I N 1.323 121.881 120.570 -0.020 0.000 2.460 2 I HA 0.355 4.531 4.170 0.009 0.000 0.277 2 I C 0.545 176.647 176.117 -0.024 0.000 1.057 2 I CA -0.755 60.550 61.300 0.009 0.000 1.179 2 I CB 1.457 39.492 38.000 0.058 0.000 1.329 2 I HN 0.258 nan 8.210 nan 0.000 0.478 3 V N 1.684 121.573 119.914 -0.042 0.000 2.994 3 V HA 0.802 4.927 4.120 0.009 0.000 0.318 3 V C 0.094 176.170 176.094 -0.030 0.000 1.085 3 V CA -0.642 61.632 62.300 -0.043 0.000 0.998 3 V CB 1.304 33.092 31.823 -0.058 0.000 1.063 3 V HN 0.638 nan 8.190 nan 0.000 0.447 4 Q N 1.825 121.609 119.800 -0.027 0.000 2.267 4 Q HA 0.510 4.856 4.340 0.009 0.000 0.255 4 Q C 0.131 176.118 176.000 -0.022 0.000 0.923 4 Q CA -0.252 55.539 55.803 -0.021 0.000 0.925 4 Q CB 0.278 29.006 28.738 -0.017 0.000 1.195 4 Q HN 1.158 nan 8.270 nan 0.000 0.417 5 N N -0.026 118.662 118.700 -0.019 0.000 2.294 5 N HA 0.397 5.143 4.740 0.009 0.000 0.248 5 N C 1.427 176.927 175.510 -0.016 0.000 1.300 5 N CA 0.302 53.341 53.050 -0.019 0.000 0.925 5 N CB -0.228 38.250 38.487 -0.015 0.000 1.188 5 N HN 0.929 nan 8.380 nan 0.000 0.512 6 L N -1.908 119.306 121.223 -0.015 0.000 2.127 6 L HA -0.098 4.248 4.340 0.009 0.000 0.211 6 L C 2.766 179.629 176.870 -0.011 0.000 1.089 6 L CA 2.977 57.809 54.840 -0.013 0.000 0.757 6 L CB -2.632 39.419 42.059 -0.013 0.000 0.899 6 L HN 0.882 nan 8.230 nan 0.000 0.434 7 Q N -0.617 119.177 119.800 -0.011 0.000 2.482 7 Q HA 0.347 4.692 4.340 0.009 0.000 0.209 7 Q C 2.383 178.377 176.000 -0.009 0.000 0.961 7 Q CA 1.322 57.120 55.803 -0.009 0.000 0.945 7 Q CB -0.922 27.811 28.738 -0.008 0.000 1.012 7 Q HN 2.272 nan 8.270 nan 0.000 0.515 8 G N -3.466 105.328 108.800 -0.010 0.000 2.176 8 G HA2 0.057 4.023 3.960 0.009 0.000 0.253 8 G HA3 0.057 4.023 3.960 0.009 0.000 0.253 8 G C 0.496 175.391 174.900 -0.009 0.000 0.979 8 G CA 0.944 46.038 45.100 -0.010 0.000 0.641 8 G HN 1.627 nan 8.290 nan 0.000 0.530 9 Q N 1.010 120.805 119.800 -0.009 0.000 2.260 9 Q HA 0.824 5.170 4.340 0.009 0.000 0.242 9 Q C 0.443 176.439 176.000 -0.007 0.000 0.932 9 Q CA -0.379 55.420 55.803 -0.007 0.000 0.891 9 Q CB 0.489 29.223 28.738 -0.006 0.000 1.222 9 Q HN 0.427 nan 8.270 nan 0.000 0.453 10 M N 2.367 121.965 119.600 -0.004 0.000 2.105 10 M HA 0.437 4.922 4.480 0.009 0.000 0.350 10 M C -0.804 175.500 176.300 0.006 0.000 1.308 10 M CA -0.722 54.578 55.300 -0.001 0.000 1.108 10 M CB 0.160 32.763 32.600 0.004 0.000 1.622 10 M HN 0.510 nan 8.290 nan 0.000 0.468 11 V N 2.481 122.398 119.914 0.005 0.000 2.815 11 V HA 0.353 4.478 4.120 0.009 0.000 0.314 11 V C -0.002 176.113 176.094 0.035 0.000 1.064 11 V CA -0.909 61.400 62.300 0.015 0.000 0.952 11 V CB 2.255 34.075 31.823 -0.006 0.000 1.020 11 V HN 0.708 nan 8.190 nan 0.000 0.439 12 H N 4.017 123.075 119.070 -0.020 0.000 2.741 12 H HA 0.344 4.906 4.556 0.009 0.000 0.282 12 H C -0.833 174.482 175.328 -0.021 0.000 1.122 12 H CA -0.565 55.470 56.048 -0.021 0.000 1.293 12 H CB 0.887 30.637 29.762 -0.021 0.000 1.415 12 H HN 0.578 nan 8.280 nan 0.000 0.472 13 Q N 2.309 121.840 119.800 -0.448 0.000 2.227 13 Q HA 0.418 4.764 4.340 0.009 0.000 0.245 13 Q C -0.171 175.432 176.000 -0.662 0.000 0.926 13 Q CA -0.731 54.834 55.803 -0.397 0.000 0.895 13 Q CB 1.900 30.511 28.738 -0.212 0.000 1.230 13 Q HN 0.726 nan 8.270 nan 0.000 0.450 14 A N 2.010 124.634 122.820 -0.326 0.000 2.351 14 A HA 0.291 4.616 4.320 0.009 0.000 0.257 14 A C 0.207 177.705 177.584 -0.142 0.000 1.087 14 A CA -0.516 51.411 52.037 -0.183 0.000 0.798 14 A CB 0.094 19.078 19.000 -0.027 0.000 1.033 14 A HN 0.843 nan 8.150 nan 0.000 0.488 15 I N 1.870 122.384 120.570 -0.093 0.000 2.826 15 I HA 0.014 4.189 4.170 0.009 0.000 0.295 15 I C 1.036 177.123 176.117 -0.049 0.000 1.213 15 I CA 0.432 61.688 61.300 -0.074 0.000 1.436 15 I CB 0.485 38.456 38.000 -0.048 0.000 1.348 15 I HN 0.791 nan 8.210 nan 0.000 0.570 16 S N 7.642 123.311 115.700 -0.051 0.000 2.601 16 S HA 0.407 4.882 4.470 0.009 0.000 0.271 16 S C -1.714 172.881 174.600 -0.009 0.000 1.305 16 S CA -1.063 57.117 58.200 -0.033 0.000 1.022 16 S CB 1.502 64.679 63.200 -0.039 0.000 0.940 16 S HN 0.520 nan 8.310 nan 0.000 0.525 17 P HA 0.008 nan 4.420 nan 0.000 0.218 17 P C 2.030 179.342 177.300 0.019 0.000 1.149 17 P CA 1.852 64.960 63.100 0.014 0.000 0.817 17 P CB -0.159 31.547 31.700 0.009 0.000 0.785 18 R N -0.313 120.192 120.500 0.009 0.000 2.062 18 R HA -0.085 4.261 4.340 0.009 0.000 0.231 18 R C 2.288 178.604 176.300 0.026 0.000 1.136 18 R CA 2.373 58.480 56.100 0.013 0.000 0.948 18 R CB -2.420 27.881 30.300 0.002 0.000 0.845 18 R HN 0.172 nan 8.270 nan 0.000 0.430 19 T N 1.596 116.159 114.554 0.014 0.000 2.624 19 T HA -0.171 4.184 4.350 0.009 0.000 0.268 19 T C 2.047 176.798 174.700 0.086 0.000 1.041 19 T CA 1.624 63.738 62.100 0.023 0.000 1.159 19 T CB -0.394 68.460 68.868 -0.024 0.000 0.863 19 T HN 0.308 nan 8.240 nan 0.000 0.434 20 L N 0.278 121.550 121.223 0.082 0.000 2.042 20 L HA -0.159 4.186 4.340 0.009 0.000 0.210 20 L C 2.902 179.868 176.870 0.161 0.000 1.076 20 L CA 1.341 56.270 54.840 0.148 0.000 0.749 20 L CB -0.531 41.590 42.059 0.103 0.000 0.893 20 L HN 0.470 nan 8.230 nan 0.000 0.432 21 C N -1.635 117.720 119.300 0.091 0.000 2.453 21 C HA -0.184 4.281 4.460 0.009 0.000 0.277 21 C C 3.080 178.103 174.990 0.055 0.000 1.262 21 C CA 0.322 59.375 59.018 0.059 0.000 1.718 21 C CB -1.154 26.605 27.740 0.033 0.000 2.031 21 C HN 0.745 nan 8.230 nan 0.000 0.480 22 C N 0.770 120.113 119.300 0.072 0.000 2.393 22 C HA -0.205 4.260 4.460 0.009 0.000 0.276 22 C C 2.810 177.866 174.990 0.109 0.000 1.215 22 C CA 1.447 60.508 59.018 0.071 0.000 1.743 22 C CB -1.557 26.227 27.740 0.074 0.000 2.044 22 C HN 0.822 nan 8.230 nan 0.000 0.464 23 W N 0.626 121.917 121.300 -0.015 0.000 2.335 23 W HA -0.120 4.545 4.660 0.009 0.000 0.311 23 W C 2.066 178.579 176.519 -0.011 0.000 1.213 23 W CA 1.886 59.227 57.345 -0.006 0.000 1.274 23 W CB -0.631 28.834 29.460 0.009 0.000 1.148 23 W HN 0.226 nan 8.180 nan 0.000 0.498 24 V N 1.745 121.559 119.914 -0.167 0.000 2.358 24 V HA -0.315 3.810 4.120 0.009 0.000 0.246 24 V C 2.516 178.441 176.094 -0.282 0.000 1.047 24 V CA 2.491 64.605 62.300 -0.311 0.000 1.035 24 V CB -0.980 30.797 31.823 -0.076 0.000 0.658 24 V HN 0.037 nan 8.190 nan 0.000 0.452 25 K N 0.493 120.799 120.400 -0.157 0.000 2.009 25 K HA -0.164 4.161 4.320 0.009 0.000 0.210 25 K C 1.908 178.401 176.600 -0.179 0.000 1.049 25 K CA 2.112 58.322 56.287 -0.128 0.000 0.929 25 K CB -1.006 31.455 32.500 -0.065 0.000 0.714 25 K HN 0.234 nan 8.250 nan 0.000 0.440 26 V N 0.155 119.955 119.914 -0.190 0.000 2.252 26 V HA -0.269 3.856 4.120 0.009 0.000 0.249 26 V C 2.376 178.243 176.094 -0.379 0.000 1.056 26 V CA 2.029 64.198 62.300 -0.219 0.000 1.022 26 V CB -0.464 31.280 31.823 -0.130 0.000 0.641 26 V HN 0.215 nan 8.190 nan 0.000 0.445 27 V N -0.096 119.435 119.914 -0.639 0.000 2.407 27 V HA -0.289 3.836 4.120 0.009 0.000 0.248 27 V C 2.445 178.226 176.094 -0.522 0.000 1.055 27 V CA 2.329 64.161 62.300 -0.780 0.000 1.049 27 V CB -0.558 30.609 31.823 -1.095 0.000 0.662 27 V HN 0.750 nan 8.190 nan 0.000 0.455 28 E N 0.436 120.435 120.200 -0.336 0.000 2.012 28 E HA -0.290 4.066 4.350 0.009 0.000 0.197 28 E C 2.155 178.680 176.600 -0.124 0.000 1.007 28 E CA 2.004 58.310 56.400 -0.157 0.000 0.816 28 E CB -0.233 29.398 29.700 -0.115 0.000 0.762 28 E HN 0.712 nan 8.360 nan 0.000 0.451 29 E N 0.278 120.398 120.200 -0.134 0.000 2.058 29 E HA -0.197 4.158 4.350 0.009 0.000 0.194 29 E C 2.116 178.655 176.600 -0.102 0.000 0.997 29 E CA 1.508 57.852 56.400 -0.094 0.000 0.801 29 E CB -0.015 29.634 29.700 -0.085 0.000 0.746 29 E HN 0.221 nan 8.360 nan 0.000 0.450 30 K N -0.171 120.128 120.400 -0.168 0.000 2.426 30 K HA 0.159 4.484 4.320 0.009 0.000 0.193 30 K C 0.913 177.383 176.600 -0.216 0.000 1.028 30 K CA 0.311 56.502 56.287 -0.160 0.000 1.047 30 K CB 0.478 32.878 32.500 -0.167 0.000 0.821 30 K HN 0.140 nan 8.250 nan 0.000 0.513 31 A N 1.570 124.194 122.820 -0.328 0.000 5.308 31 A HA -0.292 4.033 4.320 0.009 0.000 0.321 31 A C 0.283 177.301 177.584 -0.943 0.000 1.849 31 A CA 1.649 53.372 52.037 -0.524 0.000 0.713 31 A CB -1.354 17.653 19.000 0.012 0.000 1.360 31 A HN 0.333 nan 8.150 nan 0.000 0.384 32 F N 0.714 120.448 119.950 -0.361 0.000 2.761 32 F HA 0.505 5.039 4.527 0.010 0.000 0.367 32 F C 0.994 176.696 175.800 -0.164 0.000 1.386 32 F CA 0.442 58.215 58.000 -0.377 0.000 1.177 32 F CB 0.931 39.518 39.000 -0.689 0.000 1.092 32 F HN 0.509 nan 8.300 nan 0.000 0.517 33 S N 1.897 117.594 115.700 -0.004 0.000 2.558 33 S HA 0.030 4.505 4.470 0.009 0.000 0.287 33 S C -1.159 173.457 174.600 0.028 0.000 1.321 33 S CA -0.833 57.381 58.200 0.023 0.000 1.048 33 S CB 0.857 64.052 63.200 -0.007 0.000 0.844 33 S HN 0.101 nan 8.310 nan 0.000 0.512 34 P HA -0.135 nan 4.420 nan 0.000 0.219 34 P C 1.238 178.564 177.300 0.044 0.000 1.146 34 P CA 0.896 64.021 63.100 0.043 0.000 0.808 34 P CB -0.052 31.670 31.700 0.036 0.000 0.779 35 E N 0.004 120.222 120.200 0.031 0.000 2.418 35 E HA -0.064 4.292 4.350 0.009 0.000 0.197 35 E C 1.616 178.249 176.600 0.055 0.000 1.026 35 E CA 0.629 57.051 56.400 0.037 0.000 0.862 35 E CB -1.231 28.482 29.700 0.023 0.000 0.799 35 E HN 0.077 nan 8.360 nan 0.000 0.518 36 V N 1.697 121.638 119.914 0.044 0.000 2.546 36 V HA -0.258 3.867 4.120 0.009 0.000 0.254 36 V C 2.417 178.627 176.094 0.194 0.000 1.076 36 V CA 1.587 63.938 62.300 0.085 0.000 1.087 36 V CB -0.508 31.313 31.823 -0.002 0.000 0.674 36 V HN 0.278 nan 8.190 nan 0.000 0.470 37 I N 0.289 120.948 120.570 0.148 0.000 2.193 37 I HA -0.088 4.087 4.170 0.009 0.000 0.240 37 I C -0.002 176.229 176.117 0.189 0.000 1.084 37 I CA 1.337 62.740 61.300 0.172 0.000 1.365 37 I CB -1.532 36.530 38.000 0.103 0.000 1.064 37 I HN 0.355 nan 8.210 nan 0.000 0.410 38 P HA -0.157 nan 4.420 nan 0.000 0.219 38 P C 1.752 179.106 177.300 0.089 0.000 1.150 38 P CA 1.399 64.552 63.100 0.088 0.000 0.814 38 P CB -0.053 31.680 31.700 0.055 0.000 0.787 39 M N -0.564 119.108 119.600 0.121 0.000 2.065 39 M HA -0.165 4.321 4.480 0.009 0.000 0.259 39 M C 2.060 178.464 176.300 0.173 0.000 1.069 39 M CA 1.859 57.243 55.300 0.141 0.000 1.110 39 M CB -1.348 31.354 32.600 0.169 0.000 1.328 39 M HN -0.200 nan 8.290 nan 0.000 0.405 40 F N -0.006 120.015 119.950 0.118 0.000 2.091 40 F HA -0.258 4.274 4.527 0.007 0.000 0.299 40 F C 2.209 177.929 175.800 -0.133 0.000 1.103 40 F CA 2.226 60.187 58.000 -0.065 0.000 1.228 40 F CB -0.881 38.086 39.000 -0.056 0.000 0.984 40 F HN 0.182 nan 8.300 nan 0.000 0.477 41 S N 0.402 116.048 115.700 -0.089 0.000 2.353 41 S HA -0.233 4.242 4.470 0.009 0.000 0.222 41 S C 2.300 176.759 174.600 -0.235 0.000 1.035 41 S CA 1.342 59.419 58.200 -0.203 0.000 1.025 41 S CB -0.984 62.198 63.200 -0.030 0.000 0.902 41 S HN 0.585 nan 8.310 nan 0.000 0.440 42 A N 1.004 123.745 122.820 -0.131 0.000 1.933 42 A HA 0.039 4.365 4.320 0.009 0.000 0.218 42 A C 1.979 179.471 177.584 -0.154 0.000 1.175 42 A CA 1.059 53.030 52.037 -0.109 0.000 0.628 42 A CB -0.594 18.378 19.000 -0.046 0.000 0.814 42 A HN 0.488 nan 8.150 nan 0.000 0.444 43 L N 0.252 121.356 121.223 -0.199 0.000 2.478 43 L HA -0.031 4.314 4.340 0.009 0.000 0.223 43 L C 1.766 178.427 176.870 -0.348 0.000 1.140 43 L CA 1.135 55.843 54.840 -0.220 0.000 0.842 43 L CB -0.098 41.864 42.059 -0.162 0.000 0.953 43 L HN 0.555 nan 8.230 nan 0.000 0.452 44 S N -2.558 112.859 115.700 -0.472 0.000 2.664 44 S HA 0.167 4.642 4.470 0.009 0.000 0.245 44 S C 0.337 174.736 174.600 -0.334 0.000 1.019 44 S CA -0.656 57.238 58.200 -0.511 0.000 0.996 44 S CB 0.000 62.653 63.200 -0.911 0.000 0.878 44 S HN 0.057 nan 8.310 nan 0.000 0.493 45 E N 1.949 122.005 120.200 -0.239 0.000 2.493 45 E HA 0.265 4.620 4.350 0.009 0.000 0.255 45 E C 1.272 177.790 176.600 -0.137 0.000 0.999 45 E CA 1.190 57.493 56.400 -0.162 0.000 0.934 45 E CB 0.299 29.927 29.700 -0.120 0.000 0.940 45 E HN 0.713 nan 8.360 nan 0.000 0.473 46 G N 2.507 111.240 108.800 -0.112 0.000 2.155 46 G HA2 -0.318 3.647 3.960 0.009 0.000 0.257 46 G HA3 -0.318 3.647 3.960 0.009 0.000 0.257 46 G C 0.530 175.384 174.900 -0.077 0.000 0.983 46 G CA 0.256 45.309 45.100 -0.079 0.000 0.676 46 G HN 0.798 nan 8.290 nan 0.000 0.528 47 A N 0.490 123.241 122.820 -0.116 0.000 2.498 47 A HA 0.631 4.957 4.320 0.009 0.000 0.239 47 A C 1.122 178.685 177.584 -0.035 0.000 1.068 47 A CA 1.182 53.160 52.037 -0.099 0.000 0.766 47 A CB 0.154 19.053 19.000 -0.169 0.000 1.003 47 A HN 1.761 nan 8.150 nan 0.000 0.497 48 T N 0.500 115.066 114.554 0.020 0.000 2.849 48 T HA 0.430 4.786 4.350 0.009 0.000 0.284 48 T C -2.006 172.739 174.700 0.074 0.000 1.004 48 T CA -1.451 60.684 62.100 0.058 0.000 1.021 48 T CB 0.776 69.705 68.868 0.103 0.000 1.013 48 T HN 0.317 nan 8.240 nan 0.000 0.527 49 P HA -0.144 nan 4.420 nan 0.000 0.217 49 P C 1.717 179.126 177.300 0.182 0.000 1.148 49 P CA 1.018 64.247 63.100 0.216 0.000 0.828 49 P CB 0.041 31.784 31.700 0.072 0.000 0.783 50 Q N -0.138 119.727 119.800 0.110 0.000 2.084 50 Q HA -0.197 4.148 4.340 0.009 0.000 0.202 50 Q C 1.385 177.434 176.000 0.083 0.000 0.978 50 Q CA 1.656 57.516 55.803 0.095 0.000 0.844 50 Q CB -0.418 28.364 28.738 0.074 0.000 0.898 50 Q HN 0.213 nan 8.270 nan 0.000 0.426 51 D N 0.654 121.092 120.400 0.062 0.000 2.117 51 D HA -0.156 4.489 4.640 0.009 0.000 0.197 51 D C 2.096 178.385 176.300 -0.019 0.000 0.987 51 D CA 0.941 54.947 54.000 0.010 0.000 0.829 51 D CB -0.239 40.540 40.800 -0.034 0.000 0.961 51 D HN 0.324 nan 8.370 nan 0.000 0.460 52 L N 0.943 122.161 121.223 -0.008 0.000 2.046 52 L HA -0.168 4.178 4.340 0.009 0.000 0.208 52 L C 2.159 179.043 176.870 0.022 0.000 1.077 52 L CA 0.875 55.685 54.840 -0.049 0.000 0.747 52 L CB -0.440 41.543 42.059 -0.128 0.000 0.896 52 L HN -0.029 nan 8.230 nan 0.000 0.432 53 N N -0.549 118.226 118.700 0.125 0.000 2.120 53 N HA -0.141 4.604 4.740 0.009 0.000 0.188 53 N C 1.843 177.417 175.510 0.108 0.000 1.024 53 N CA 1.805 54.942 53.050 0.145 0.000 0.852 53 N CB -0.521 38.069 38.487 0.172 0.000 1.003 53 N HN 0.286 nan 8.380 nan 0.000 0.424 54 T N 1.842 116.445 114.554 0.083 0.000 2.699 54 T HA -0.117 4.238 4.350 0.009 0.000 0.268 54 T C 2.073 176.840 174.700 0.111 0.000 1.036 54 T CA 1.229 63.379 62.100 0.083 0.000 1.147 54 T CB -0.162 68.741 68.868 0.058 0.000 0.862 54 T HN 0.249 nan 8.240 nan 0.000 0.446 55 M N 0.318 119.950 119.600 0.053 0.000 2.117 55 M HA -0.004 4.481 4.480 0.009 0.000 0.262 55 M C 2.213 178.714 176.300 0.335 0.000 1.065 55 M CA 1.559 56.895 55.300 0.062 0.000 1.114 55 M CB -0.572 31.795 32.600 -0.388 0.000 1.361 55 M HN 0.194 nan 8.290 nan 0.000 0.408 56 L N -0.225 121.122 121.223 0.207 0.000 2.072 56 L HA -0.153 4.192 4.340 0.009 0.000 0.205 56 L C 1.943 178.946 176.870 0.222 0.000 1.079 56 L CA 0.752 55.734 54.840 0.237 0.000 0.752 56 L CB -0.817 41.325 42.059 0.139 0.000 0.906 56 L HN 0.330 nan 8.230 nan 0.000 0.436 57 N N -0.290 118.515 118.700 0.175 0.000 2.520 57 N HA -0.105 4.640 4.740 0.009 0.000 0.185 57 N C 1.644 177.241 175.510 0.144 0.000 1.068 57 N CA 1.593 54.728 53.050 0.143 0.000 0.911 57 N CB -0.224 38.331 38.487 0.114 0.000 0.961 57 N HN 0.442 nan 8.380 nan 0.000 0.446 58 T N -2.950 111.718 114.554 0.189 0.000 3.086 58 T HA 0.207 4.562 4.350 0.009 0.000 0.250 58 T C 0.733 175.510 174.700 0.128 0.000 1.074 58 T CA -0.268 61.928 62.100 0.159 0.000 0.988 58 T CB -0.049 68.930 68.868 0.185 0.000 0.988 58 T HN -0.257 nan 8.240 nan 0.000 0.530 59 V N 2.160 122.165 119.914 0.151 0.000 2.572 59 V HA 0.557 4.682 4.120 0.009 0.000 0.291 59 V C 1.083 177.221 176.094 0.073 0.000 1.039 59 V CA -0.340 62.001 62.300 0.067 0.000 1.055 59 V CB 0.741 32.639 31.823 0.127 0.000 0.969 59 V HN 0.595 nan 8.190 nan 0.000 0.482 60 G N 2.780 111.605 108.800 0.041 0.000 2.388 60 G HA2 0.635 4.601 3.960 0.009 0.000 0.330 60 G HA3 0.635 4.601 3.960 0.009 0.000 0.330 60 G C 0.239 175.166 174.900 0.044 0.000 1.142 60 G CA 0.278 45.401 45.100 0.038 0.000 0.908 60 G HN 1.410 nan 8.290 nan 0.000 0.473 61 G N 1.353 110.158 108.800 0.008 0.000 2.645 61 G HA2 -0.112 3.854 3.960 0.009 0.000 0.239 61 G HA3 -0.112 3.854 3.960 0.009 0.000 0.239 61 G C 0.401 175.319 174.900 0.029 0.000 1.331 61 G CA 0.095 45.149 45.100 -0.077 0.000 0.890 61 G HN 1.848 nan 8.290 nan 0.000 0.572 62 H N -0.665 118.488 119.070 0.139 0.000 2.690 62 H HA -0.160 4.401 4.556 0.009 0.000 0.309 62 H C 1.926 177.349 175.328 0.158 0.000 1.138 62 H CA 1.412 57.595 56.048 0.225 0.000 1.142 62 H CB -0.972 29.006 29.762 0.359 0.000 1.410 62 H HN 0.560 nan 8.280 nan 0.000 0.409 63 Q N -0.253 119.641 119.800 0.156 0.000 2.230 63 Q HA 0.078 4.423 4.340 0.009 0.000 0.202 63 Q C 2.504 178.563 176.000 0.099 0.000 0.963 63 Q CA 1.127 56.999 55.803 0.114 0.000 0.866 63 Q CB -0.036 28.744 28.738 0.071 0.000 0.931 63 Q HN 0.662 nan 8.270 nan 0.000 0.452 64 A N 1.273 124.158 122.820 0.108 0.000 1.865 64 A HA -0.145 4.180 4.320 0.009 0.000 0.217 64 A C 2.345 179.971 177.584 0.070 0.000 1.191 64 A CA 2.125 54.212 52.037 0.084 0.000 0.623 64 A CB -0.815 18.237 19.000 0.088 0.000 0.826 64 A HN 0.363 nan 8.150 nan 0.000 0.444 65 A N -1.056 121.821 122.820 0.094 0.000 1.908 65 A HA -0.159 4.166 4.320 0.009 0.000 0.218 65 A C 2.118 179.667 177.584 -0.059 0.000 1.181 65 A CA 2.165 54.164 52.037 -0.063 0.000 0.627 65 A CB -0.509 18.284 19.000 -0.345 0.000 0.818 65 A HN 0.430 nan 8.150 nan 0.000 0.445 66 M N -1.039 118.588 119.600 0.046 0.000 2.279 66 M HA -0.121 4.364 4.480 0.009 0.000 0.264 66 M C 2.113 178.435 176.300 0.036 0.000 1.062 66 M CA 1.628 56.963 55.300 0.058 0.000 1.099 66 M CB -1.195 31.473 32.600 0.114 0.000 1.394 66 M HN 0.575 nan 8.290 nan 0.000 0.426 67 Q N 0.150 119.970 119.800 0.033 0.000 2.096 67 Q HA 0.075 4.421 4.340 0.009 0.000 0.197 67 Q C 2.020 178.025 176.000 0.009 0.000 0.964 67 Q CA 1.344 57.164 55.803 0.028 0.000 0.838 67 Q CB -0.127 28.630 28.738 0.030 0.000 0.906 67 Q HN 0.461 nan 8.270 nan 0.000 0.444 68 M N -0.474 119.121 119.600 -0.008 0.000 2.149 68 M HA -0.171 4.315 4.480 0.009 0.000 0.261 68 M C 1.846 178.126 176.300 -0.034 0.000 1.064 68 M CA 1.087 56.371 55.300 -0.026 0.000 1.102 68 M CB -0.339 32.234 32.600 -0.045 0.000 1.369 68 M HN 0.306 nan 8.290 nan 0.000 0.408 69 L N 0.710 121.906 121.223 -0.045 0.000 2.046 69 L HA -0.188 4.158 4.340 0.009 0.000 0.208 69 L C 2.280 179.157 176.870 0.011 0.000 1.077 69 L CA 1.964 56.781 54.840 -0.039 0.000 0.747 69 L CB -0.742 41.286 42.059 -0.051 0.000 0.896 69 L HN 0.177 nan 8.230 nan 0.000 0.432 70 K N -0.493 119.924 120.400 0.029 0.000 2.063 70 K HA -0.212 4.114 4.320 0.009 0.000 0.208 70 K C 1.947 178.564 176.600 0.029 0.000 1.048 70 K CA 1.878 58.195 56.287 0.051 0.000 0.928 70 K CB -0.124 32.407 32.500 0.052 0.000 0.713 70 K HN 0.504 nan 8.250 nan 0.000 0.442 71 E N -0.492 119.713 120.200 0.007 0.000 2.085 71 E HA -0.166 4.189 4.350 0.009 0.000 0.194 71 E C 1.952 178.537 176.600 -0.026 0.000 0.994 71 E CA 1.751 58.145 56.400 -0.010 0.000 0.801 71 E CB -0.094 29.598 29.700 -0.014 0.000 0.743 71 E HN 0.364 nan 8.360 nan 0.000 0.453 72 T N 1.411 115.950 114.554 -0.025 0.000 2.746 72 T HA -0.136 4.219 4.350 0.009 0.000 0.267 72 T C 1.999 176.665 174.700 -0.058 0.000 1.039 72 T CA 0.922 62.996 62.100 -0.043 0.000 1.142 72 T CB -0.204 68.646 68.868 -0.029 0.000 0.866 72 T HN 0.093 nan 8.240 nan 0.000 0.444 73 I N 1.662 122.243 120.570 0.017 0.000 2.163 73 I HA -0.227 3.949 4.170 0.009 0.000 0.243 73 I C 2.409 178.487 176.117 -0.065 0.000 1.085 73 I CA 1.016 62.362 61.300 0.077 0.000 1.347 73 I CB -0.394 37.764 38.000 0.264 0.000 1.044 73 I HN 0.170 nan 8.210 nan 0.000 0.408 74 N N 0.919 119.595 118.700 -0.040 0.000 2.094 74 N HA -0.220 4.525 4.740 0.009 0.000 0.191 74 N C 1.711 177.139 175.510 -0.136 0.000 1.023 74 N CA 1.541 54.548 53.050 -0.071 0.000 0.857 74 N CB -0.435 38.033 38.487 -0.031 0.000 1.013 74 N HN 0.485 nan 8.380 nan 0.000 0.426 75 E N 0.550 120.666 120.200 -0.141 0.000 2.110 75 E HA -0.122 4.234 4.350 0.009 0.000 0.193 75 E C 1.563 178.003 176.600 -0.266 0.000 0.988 75 E CA 0.775 57.081 56.400 -0.157 0.000 0.804 75 E CB 0.030 29.660 29.700 -0.117 0.000 0.745 75 E HN 0.365 nan 8.360 nan 0.000 0.458 76 E N 0.505 120.427 120.200 -0.464 0.000 2.158 76 E HA -0.057 4.298 4.350 0.009 0.000 0.191 76 E C 2.085 178.072 176.600 -1.021 0.000 0.982 76 E CA 0.823 56.717 56.400 -0.844 0.000 0.823 76 E CB -0.159 28.646 29.700 -1.491 0.000 0.766 76 E HN 0.246 nan 8.360 nan 0.000 0.468 77 A N 1.902 124.174 122.820 -0.913 0.000 1.877 77 A HA -0.104 4.221 4.320 0.009 0.000 0.216 77 A C 2.466 179.997 177.584 -0.089 0.000 1.186 77 A CA 2.164 53.934 52.037 -0.444 0.000 0.620 77 A CB -0.704 18.191 19.000 -0.175 0.000 0.822 77 A HN 0.262 nan 8.150 nan 0.000 0.443 78 A N -0.180 122.574 122.820 -0.109 0.000 1.908 78 A HA -0.202 4.123 4.320 0.009 0.000 0.218 78 A C 1.979 179.558 177.584 -0.009 0.000 1.181 78 A CA 2.274 54.291 52.037 -0.034 0.000 0.627 78 A CB -0.569 18.399 19.000 -0.053 0.000 0.818 78 A HN 0.620 nan 8.150 nan 0.000 0.445 79 E N -0.736 119.431 120.200 -0.055 0.000 2.110 79 E HA -0.211 4.145 4.350 0.009 0.000 0.193 79 E C 1.822 178.473 176.600 0.086 0.000 0.988 79 E CA 1.481 57.871 56.400 -0.016 0.000 0.804 79 E CB -0.405 29.258 29.700 -0.061 0.000 0.745 79 E HN 0.750 nan 8.360 nan 0.000 0.458 80 W N 1.260 122.534 121.300 -0.043 0.000 2.381 80 W HA -0.143 4.523 4.660 0.009 0.000 0.301 80 W C 0.878 177.476 176.519 0.132 0.000 1.205 80 W CA 1.686 59.099 57.345 0.114 0.000 1.285 80 W CB -0.323 29.256 29.460 0.199 0.000 1.133 80 W HN 0.090 nan 8.180 nan 0.000 0.521 81 D N 0.296 120.839 120.400 0.238 0.000 2.092 81 D HA -0.205 4.440 4.640 0.009 0.000 0.193 81 D C 2.243 178.531 176.300 -0.018 0.000 0.994 81 D CA 1.788 55.853 54.000 0.108 0.000 0.828 81 D CB -0.580 40.296 40.800 0.127 0.000 0.963 81 D HN 0.217 nan 8.370 nan 0.000 0.450 82 R N -0.001 120.487 120.500 -0.020 0.000 2.117 82 R HA -0.099 4.246 4.340 0.009 0.000 0.243 82 R C 2.206 178.431 176.300 -0.125 0.000 1.143 82 R CA 0.846 56.911 56.100 -0.059 0.000 0.968 82 R CB -0.258 30.016 30.300 -0.045 0.000 0.863 82 R HN 0.291 nan 8.270 nan 0.000 0.444 83 L N -1.129 119.990 121.223 -0.172 0.000 2.529 83 L HA 0.094 4.439 4.340 0.009 0.000 0.223 83 L C -0.102 176.353 176.870 -0.692 0.000 1.113 83 L CA 0.284 54.916 54.840 -0.347 0.000 0.861 83 L CB 0.116 41.995 42.059 -0.299 0.000 1.012 83 L HN 0.172 nan 8.230 nan 0.000 0.461 84 H N -0.338 118.453 119.070 -0.466 0.000 2.596 84 H HA 0.269 4.830 4.556 0.009 0.000 0.240 84 H C -2.334 172.842 175.328 -0.252 0.000 1.406 84 H CA -1.545 54.239 56.048 -0.440 0.000 1.504 84 H CB 0.316 29.620 29.762 -0.763 0.000 1.688 84 H HN -0.034 nan 8.280 nan 0.000 0.546 97 R N 0.678 121.269 120.500 0.153 0.000 2.774 97 R HA 0.426 4.771 4.340 0.009 0.000 0.269 97 R C -0.885 175.632 176.300 0.362 0.000 1.068 97 R CA -0.454 55.777 56.100 0.218 0.000 1.180 97 R CB 0.461 30.881 30.300 0.199 0.000 1.077 97 R HN 0.669 nan 8.270 nan 0.000 0.513 98 E N 1.740 122.066 120.200 0.210 0.000 2.313 98 E HA 0.194 4.549 4.350 0.009 0.000 0.276 98 E C -2.002 174.610 176.600 0.020 0.000 1.031 98 E CA -1.972 54.489 56.400 0.101 0.000 0.857 98 E CB 1.075 30.816 29.700 0.067 0.000 1.040 98 E HN 0.491 nan 8.360 nan 0.000 0.408 99 P HA 0.129 nan 4.420 nan 0.000 0.282 99 P C -0.380 176.838 177.300 -0.137 0.000 1.262 99 P CA -0.080 62.670 63.100 -0.582 0.000 0.773 99 P CB 0.730 31.626 31.700 -1.341 0.000 0.879 100 R N 1.984 122.463 120.500 -0.034 0.000 2.580 100 R HA 0.443 4.788 4.340 0.009 0.000 0.267 100 R C 1.916 178.226 176.300 0.017 0.000 1.125 100 R CA 0.263 56.428 56.100 0.108 0.000 1.188 100 R CB -1.517 28.842 30.300 0.098 0.000 1.155 100 R HN 0.587 nan 8.270 nan 0.000 0.586 101 G N 0.113 109.010 108.800 0.161 0.000 2.529 101 G HA2 -0.339 3.627 3.960 0.009 0.000 0.219 101 G HA3 -0.339 3.627 3.960 0.009 0.000 0.219 101 G C 1.882 176.774 174.900 -0.013 0.000 1.177 101 G CA 2.189 47.343 45.100 0.089 0.000 0.773 101 G HN 1.264 nan 8.290 nan 0.000 0.573 102 S N 0.350 116.046 115.700 -0.007 0.000 2.442 102 S HA -0.082 4.394 4.470 0.009 0.000 0.236 102 S C 1.692 176.243 174.600 -0.082 0.000 1.007 102 S CA 1.653 59.830 58.200 -0.038 0.000 0.965 102 S CB -0.173 63.026 63.200 -0.001 0.000 0.773 102 S HN 0.389 nan 8.310 nan 0.000 0.504 103 D N 1.532 121.872 120.400 -0.100 0.000 2.183 103 D HA 0.114 4.759 4.640 0.009 0.000 0.203 103 D C 1.833 177.997 176.300 -0.228 0.000 0.969 103 D CA 0.878 54.823 54.000 -0.092 0.000 0.842 103 D CB -0.153 40.571 40.800 -0.127 0.000 0.957 103 D HN 0.465 nan 8.370 nan 0.000 0.484 104 I N 1.134 121.461 120.570 -0.405 0.000 2.500 104 I HA -0.130 4.045 4.170 0.009 0.000 0.252 104 I C 2.176 177.849 176.117 -0.739 0.000 1.142 104 I CA 0.512 61.456 61.300 -0.593 0.000 1.451 104 I CB -0.002 37.481 38.000 -0.861 0.000 1.093 104 I HN -0.130 nan 8.210 nan 0.000 0.430 105 A N 0.376 122.802 122.820 -0.657 0.000 2.259 105 A HA 0.279 4.605 4.320 0.009 0.000 0.208 105 A C 1.853 179.102 177.584 -0.558 0.000 1.201 105 A CA 0.711 52.124 52.037 -1.039 0.000 0.824 105 A CB -0.838 17.898 19.000 -0.440 0.000 0.838 105 A HN 0.556 nan 8.150 nan 0.000 0.485 106 G N -0.918 107.697 108.800 -0.307 0.000 2.155 106 G HA2 -0.375 3.591 3.960 0.009 0.000 0.257 106 G HA3 -0.375 3.591 3.960 0.009 0.000 0.257 106 G C 1.069 175.951 174.900 -0.031 0.000 0.983 106 G CA 1.647 46.691 45.100 -0.093 0.000 0.676 106 G HN 1.257 nan 8.290 nan 0.000 0.528 107 T N -3.293 111.235 114.554 -0.043 0.000 2.976 107 T HA 0.112 4.468 4.350 0.009 0.000 0.257 107 T C 2.138 176.846 174.700 0.013 0.000 1.051 107 T CA 2.111 64.210 62.100 -0.001 0.000 1.141 107 T CB -0.252 68.618 68.868 0.002 0.000 0.881 107 T HN 1.056 nan 8.240 nan 0.000 0.461 108 T N 0.561 115.125 114.554 0.016 0.000 3.186 108 T HA 0.424 4.779 4.350 0.009 0.000 0.257 108 T C 0.478 175.216 174.700 0.062 0.000 1.029 108 T CA -0.148 61.974 62.100 0.036 0.000 0.916 108 T CB -0.354 68.537 68.868 0.039 0.000 1.041 108 T HN 0.562 nan 8.240 nan 0.000 0.562 109 S N 0.885 116.624 115.700 0.066 0.000 2.568 109 S HA 0.692 5.167 4.470 0.009 0.000 0.293 109 S C -0.112 174.508 174.600 0.034 0.000 1.089 109 S CA -0.643 57.617 58.200 0.099 0.000 0.945 109 S CB 1.682 65.035 63.200 0.256 0.000 1.077 109 S HN 0.475 nan 8.310 nan 0.000 0.485 110 T N 0.249 114.792 114.554 -0.019 0.000 2.913 110 T HA 0.398 4.753 4.350 0.009 0.000 0.287 110 T C 1.161 175.814 174.700 -0.078 0.000 1.008 110 T CA -0.744 61.324 62.100 -0.054 0.000 1.067 110 T CB 0.860 69.676 68.868 -0.087 0.000 0.996 110 T HN 0.666 nan 8.240 nan 0.000 0.513 111 L N 1.419 122.595 121.223 -0.078 0.000 2.089 111 L HA -0.150 4.196 4.340 0.009 0.000 0.213 111 L C 2.450 179.212 176.870 -0.179 0.000 1.079 111 L CA 1.987 56.756 54.840 -0.118 0.000 0.758 111 L CB -1.139 40.837 42.059 -0.139 0.000 0.891 111 L HN 0.809 nan 8.230 nan 0.000 0.433 112 Q N -0.605 119.085 119.800 -0.182 0.000 2.137 112 Q HA -0.105 4.240 4.340 0.009 0.000 0.198 112 Q C 2.157 177.988 176.000 -0.283 0.000 0.960 112 Q CA 1.523 57.201 55.803 -0.207 0.000 0.847 112 Q CB -0.141 28.497 28.738 -0.167 0.000 0.915 112 Q HN 0.598 nan 8.270 nan 0.000 0.448 113 E N 0.335 120.317 120.200 -0.363 0.000 2.077 113 E HA -0.215 4.140 4.350 0.009 0.000 0.193 113 E C 2.015 178.198 176.600 -0.695 0.000 0.989 113 E CA 1.031 56.996 56.400 -0.725 0.000 0.800 113 E CB 0.012 29.198 29.700 -0.856 0.000 0.746 113 E HN 0.405 nan 8.360 nan 0.000 0.452 114 Q N 0.323 119.986 119.800 -0.228 0.000 2.084 114 Q HA -0.134 4.212 4.340 0.009 0.000 0.202 114 Q C 2.257 178.279 176.000 0.036 0.000 0.978 114 Q CA 1.098 56.954 55.803 0.088 0.000 0.844 114 Q CB -0.048 28.739 28.738 0.083 0.000 0.898 114 Q HN 0.341 nan 8.270 nan 0.000 0.426 115 I N 0.279 120.800 120.570 -0.082 0.000 2.226 115 I HA -0.206 3.970 4.170 0.009 0.000 0.245 115 I C 2.338 178.424 176.117 -0.053 0.000 1.100 115 I CA 1.072 62.334 61.300 -0.064 0.000 1.374 115 I CB -0.827 37.095 38.000 -0.129 0.000 1.057 115 I HN 0.310 nan 8.210 nan 0.000 0.413 116 G N 0.908 109.612 108.800 -0.160 0.000 2.529 116 G HA2 -0.257 3.708 3.960 0.009 0.000 0.219 116 G HA3 -0.257 3.708 3.960 0.009 0.000 0.219 116 G C 1.353 176.239 174.900 -0.023 0.000 1.177 116 G CA 0.572 45.570 45.100 -0.169 0.000 0.773 116 G HN 0.321 nan 8.290 nan 0.000 0.573 117 W N 0.379 121.673 121.300 -0.009 0.000 2.388 117 W HA 0.133 4.798 4.660 0.009 0.000 0.294 117 W C 2.761 179.285 176.519 0.008 0.000 1.212 117 W CA 0.730 58.060 57.345 -0.025 0.000 1.271 117 W CB -0.689 28.730 29.460 -0.068 0.000 1.126 117 W HN 0.246 nan 8.180 nan 0.000 0.535 118 M N -0.329 119.406 119.600 0.224 0.000 2.319 118 M HA -0.095 4.391 4.480 0.009 0.000 0.265 118 M C 1.778 178.144 176.300 0.109 0.000 1.068 118 M CA 2.047 57.426 55.300 0.131 0.000 1.118 118 M CB -0.419 32.233 32.600 0.087 0.000 1.395 118 M HN -0.107 nan 8.290 nan 0.000 0.435 119 T N -4.179 110.440 114.554 0.109 0.000 3.023 119 T HA 0.087 4.442 4.350 0.009 0.000 0.253 119 T C 0.686 175.442 174.700 0.093 0.000 1.038 119 T CA -0.379 61.766 62.100 0.076 0.000 0.962 119 T CB -0.300 68.591 68.868 0.038 0.000 1.018 119 T HN 0.297 nan 8.240 nan 0.000 0.521 120 H N 2.430 121.527 119.070 0.044 0.000 2.964 120 H HA 0.143 4.705 4.556 0.009 0.000 0.368 120 H C -0.529 174.825 175.328 0.044 0.000 1.212 120 H CA 0.824 56.902 56.048 0.049 0.000 1.421 120 H CB 0.432 30.249 29.762 0.092 0.000 1.385 120 H HN 0.218 nan 8.280 nan 0.000 0.614 121 N N 3.945 122.440 118.700 -0.342 0.000 2.540 121 N HA 0.219 4.964 4.740 0.009 0.000 0.275 121 N C -2.660 172.798 175.510 -0.086 0.000 1.053 121 N CA -1.324 51.651 53.050 -0.125 0.000 0.876 121 N CB 1.341 39.753 38.487 -0.126 0.000 1.284 121 N HN 0.450 nan 8.380 nan 0.000 0.518 122 P HA 0.379 nan 4.420 nan 0.000 0.274 122 P C -2.836 174.628 177.300 0.273 0.000 1.231 122 P CA -1.021 62.174 63.100 0.158 0.000 0.790 122 P CB 0.373 32.149 31.700 0.127 0.000 0.951 123 P HA 0.263 nan 4.420 nan 0.000 0.278 123 P C -0.373 177.001 177.300 0.124 0.000 1.238 123 P CA -0.063 63.140 63.100 0.171 0.000 0.794 123 P CB 0.844 32.605 31.700 0.102 0.000 0.955 124 I N 3.895 124.533 120.570 0.112 0.000 2.330 124 I HA 0.221 4.397 4.170 0.009 0.000 0.286 124 I C -2.079 174.035 176.117 -0.005 0.000 1.025 124 I CA -2.528 58.786 61.300 0.025 0.000 1.197 124 I CB 1.521 39.490 38.000 -0.051 0.000 1.358 124 I HN 0.064 nan 8.210 nan 0.000 0.467 125 P HA 0.064 nan 4.420 nan 0.000 0.238 125 P C 1.164 178.372 177.300 -0.153 0.000 1.794 125 P CA -0.257 62.809 63.100 -0.058 0.000 1.088 125 P CB 0.375 32.049 31.700 -0.044 0.000 1.923 126 V N 1.098 120.910 119.914 -0.169 0.000 2.343 126 V HA -0.131 3.995 4.120 0.009 0.000 0.247 126 V C 2.298 178.256 176.094 -0.227 0.000 1.051 126 V CA 2.194 64.317 62.300 -0.294 0.000 1.036 126 V CB -2.138 29.529 31.823 -0.260 0.000 0.654 126 V HN 0.329 nan 8.190 nan 0.000 0.451 127 G N 0.238 108.976 108.800 -0.104 0.000 2.491 127 G HA2 -0.250 3.716 3.960 0.009 0.000 0.218 127 G HA3 -0.250 3.716 3.960 0.009 0.000 0.218 127 G C 1.490 176.320 174.900 -0.117 0.000 1.180 127 G CA 1.062 46.121 45.100 -0.068 0.000 0.774 127 G HN 0.540 nan 8.290 nan 0.000 0.562 128 E N 0.469 120.590 120.200 -0.131 0.000 2.110 128 E HA -0.071 4.285 4.350 0.009 0.000 0.193 128 E C 2.612 179.090 176.600 -0.203 0.000 0.988 128 E CA 0.592 56.913 56.400 -0.133 0.000 0.804 128 E CB -0.249 29.396 29.700 -0.092 0.000 0.745 128 E HN 0.574 nan 8.360 nan 0.000 0.458 129 I N 0.097 120.472 120.570 -0.325 0.000 2.286 129 I HA -0.257 3.919 4.170 0.009 0.000 0.245 129 I C 2.434 178.032 176.117 -0.865 0.000 1.104 129 I CA 0.840 61.803 61.300 -0.561 0.000 1.397 129 I CB -0.304 37.257 38.000 -0.733 0.000 1.072 129 I HN 0.028 nan 8.210 nan 0.000 0.417 130 Y N 2.054 121.841 120.300 -0.854 0.000 2.181 130 Y HA -0.241 4.315 4.550 0.010 0.000 0.288 130 Y C 2.480 178.188 175.900 -0.321 0.000 1.146 130 Y CA 1.371 59.042 58.100 -0.715 0.000 1.164 130 Y CB -0.482 37.733 38.460 -0.408 0.000 0.982 130 Y HN 0.038 nan 8.280 nan 0.000 0.515 131 K N -0.133 120.157 120.400 -0.183 0.000 2.063 131 K HA -0.216 4.109 4.320 0.009 0.000 0.208 131 K C 2.294 178.891 176.600 -0.004 0.000 1.048 131 K CA 1.725 57.967 56.287 -0.075 0.000 0.928 131 K CB -0.074 32.387 32.500 -0.064 0.000 0.713 131 K HN 0.269 nan 8.250 nan 0.000 0.442 132 R N -0.806 119.665 120.500 -0.047 0.000 2.092 132 R HA -0.127 4.218 4.340 0.009 0.000 0.231 132 R C 2.070 178.503 176.300 0.222 0.000 1.119 132 R CA 1.440 57.580 56.100 0.067 0.000 0.970 132 R CB -0.177 30.165 30.300 0.071 0.000 0.864 132 R HN 0.307 nan 8.270 nan 0.000 0.440 133 W N 0.919 122.241 121.300 0.036 0.000 2.358 133 W HA -0.059 4.606 4.660 0.008 0.000 0.303 133 W C 1.957 178.458 176.519 -0.030 0.000 1.208 133 W CA 0.334 57.701 57.345 0.037 0.000 1.274 133 W CB -0.961 28.568 29.460 0.116 0.000 1.138 133 W HN 0.035 nan 8.180 nan 0.000 0.515 134 I N -0.138 120.500 120.570 0.113 0.000 2.226 134 I HA -0.305 3.870 4.170 0.009 0.000 0.245 134 I C 2.289 178.311 176.117 -0.159 0.000 1.100 134 I CA 1.324 62.557 61.300 -0.113 0.000 1.374 134 I CB -0.618 37.187 38.000 -0.325 0.000 1.057 134 I HN -0.173 nan 8.210 nan 0.000 0.413 135 I N 0.015 120.544 120.570 -0.068 0.000 2.286 135 I HA -0.284 3.891 4.170 0.009 0.000 0.248 135 I C 2.477 178.587 176.117 -0.012 0.000 1.115 135 I CA 0.972 62.248 61.300 -0.040 0.000 1.392 135 I CB -0.247 37.789 38.000 0.060 0.000 1.065 135 I HN 0.254 nan 8.210 nan 0.000 0.418 136 L N 1.198 122.443 121.223 0.037 0.000 2.012 136 L HA -0.125 4.221 4.340 0.009 0.000 0.210 136 L C 2.325 179.187 176.870 -0.013 0.000 1.073 136 L CA 2.378 57.238 54.840 0.033 0.000 0.748 136 L CB -1.292 40.812 42.059 0.075 0.000 0.891 136 L HN 0.184 nan 8.230 nan 0.000 0.431 137 G N -0.713 108.070 108.800 -0.029 0.000 2.408 137 G HA2 -0.191 3.775 3.960 0.009 0.000 0.217 137 G HA3 -0.191 3.775 3.960 0.009 0.000 0.217 137 G C 1.607 176.432 174.900 -0.125 0.000 1.150 137 G CA 0.913 45.972 45.100 -0.069 0.000 0.776 137 G HN 0.441 nan 8.290 nan 0.000 0.542 138 L N 0.641 121.777 121.223 -0.144 0.000 2.042 138 L HA -0.135 4.211 4.340 0.009 0.000 0.210 138 L C 2.776 179.586 176.870 -0.100 0.000 1.076 138 L CA 1.026 55.776 54.840 -0.151 0.000 0.749 138 L CB -0.530 41.447 42.059 -0.137 0.000 0.893 138 L HN 0.151 nan 8.230 nan 0.000 0.432 139 N N 0.611 119.277 118.700 -0.057 0.000 2.061 139 N HA -0.215 4.531 4.740 0.009 0.000 0.193 139 N C 1.799 177.283 175.510 -0.044 0.000 1.030 139 N CA 1.544 54.575 53.050 -0.031 0.000 0.856 139 N CB -0.224 38.258 38.487 -0.008 0.000 1.023 139 N HN 0.393 nan 8.380 nan 0.000 0.424 140 K N 0.624 120.990 120.400 -0.057 0.000 2.097 140 K HA 0.013 4.338 4.320 0.009 0.000 0.206 140 K C 2.146 178.703 176.600 -0.073 0.000 1.049 140 K CA 0.777 57.033 56.287 -0.053 0.000 0.933 140 K CB -0.072 32.397 32.500 -0.051 0.000 0.717 140 K HN 0.175 nan 8.250 nan 0.000 0.442 141 I N 0.292 120.772 120.570 -0.150 0.000 2.252 141 I HA -0.236 3.939 4.170 0.009 0.000 0.245 141 I C 2.082 178.100 176.117 -0.165 0.000 1.102 141 I CA 0.813 61.966 61.300 -0.244 0.000 1.385 141 I CB -0.171 37.462 38.000 -0.611 0.000 1.064 141 I HN -0.070 nan 8.210 nan 0.000 0.414 142 V N 1.095 120.939 119.914 -0.116 0.000 2.343 142 V HA -0.293 3.832 4.120 0.009 0.000 0.247 142 V C 2.657 178.777 176.094 0.044 0.000 1.051 142 V CA 2.014 64.314 62.300 -0.001 0.000 1.036 142 V CB -0.783 31.051 31.823 0.019 0.000 0.654 142 V HN 0.448 nan 8.190 nan 0.000 0.451 143 R N -0.510 120.000 120.500 0.016 0.000 2.115 143 R HA -0.108 4.237 4.340 0.009 0.000 0.230 143 R C 2.235 178.559 176.300 0.041 0.000 1.111 143 R CA 1.592 57.705 56.100 0.022 0.000 0.976 143 R CB -0.161 30.141 30.300 0.003 0.000 0.870 143 R HN 0.415 nan 8.270 nan 0.000 0.445 144 M N -0.780 118.855 119.600 0.058 0.000 2.200 144 M HA -0.125 4.360 4.480 0.009 0.000 0.265 144 M C 1.509 177.883 176.300 0.123 0.000 1.066 144 M CA 1.322 56.667 55.300 0.074 0.000 1.127 144 M CB -0.175 32.469 32.600 0.073 0.000 1.379 144 M HN 0.132 nan 8.290 nan 0.000 0.420 145 Y N -0.022 120.268 120.300 -0.016 0.000 2.509 145 Y HA -0.012 4.543 4.550 0.008 0.000 0.293 145 Y C 1.512 177.427 175.900 0.025 0.000 1.133 145 Y CA 0.603 58.716 58.100 0.021 0.000 1.283 145 Y CB 0.236 38.734 38.460 0.065 0.000 1.001 145 Y HN 0.066 nan 8.280 nan 0.000 0.555 146 S N 0.840 116.629 115.700 0.147 0.000 2.130 146 S HA 0.299 4.775 4.470 0.009 0.000 0.165 146 S C -2.157 172.463 174.600 0.033 0.000 1.677 146 S CA -1.277 56.970 58.200 0.078 0.000 1.227 146 S CB 0.528 63.771 63.200 0.071 0.000 1.115 146 S HN 0.006 nan 8.310 nan 0.000 0.452 147 P HA 0.147 nan 4.420 nan 0.000 0.234 147 P C 0.223 177.517 177.300 -0.010 0.000 1.175 147 P CA 0.250 63.350 63.100 0.001 0.000 0.801 147 P CB -0.353 31.342 31.700 -0.009 0.000 0.891 148 T N 1.027 115.574 114.554 -0.011 0.000 2.866 148 T HA 0.054 4.410 4.350 0.009 0.000 0.293 148 T C 0.593 175.273 174.700 -0.033 0.000 1.005 148 T CA 0.454 62.544 62.100 -0.017 0.000 1.162 148 T CB -0.081 68.779 68.868 -0.013 0.000 0.968 148 T HN -0.006 nan 8.240 nan 0.000 0.530 149 S N 1.471 117.152 115.700 -0.032 0.000 2.585 149 S HA 0.149 4.624 4.470 0.009 0.000 0.273 149 S C 1.556 176.112 174.600 -0.074 0.000 1.339 149 S CA -0.878 57.294 58.200 -0.047 0.000 1.028 149 S CB 0.163 63.345 63.200 -0.031 0.000 0.906 149 S HN 0.609 nan 8.310 nan 0.000 0.528 150 I N 4.879 125.375 120.570 -0.124 0.000 2.248 150 I HA -0.172 4.004 4.170 0.009 0.000 0.248 150 I C 1.823 177.878 176.117 -0.103 0.000 1.107 150 I CA 1.597 62.766 61.300 -0.217 0.000 1.373 150 I CB -0.449 37.363 38.000 -0.313 0.000 1.055 150 I HN 0.789 nan 8.210 nan 0.000 0.418 151 L N 0.031 121.230 121.223 -0.040 0.000 2.129 151 L HA -0.227 4.119 4.340 0.009 0.000 0.212 151 L C 1.439 178.330 176.870 0.036 0.000 1.087 151 L CA 1.352 56.202 54.840 0.015 0.000 0.757 151 L CB -0.936 41.129 42.059 0.010 0.000 0.896 151 L HN 0.283 nan 8.230 nan 0.000 0.434 152 D N -0.244 120.168 120.400 0.019 0.000 2.339 152 D HA 0.112 4.757 4.640 0.009 0.000 0.217 152 D C 0.715 177.050 176.300 0.060 0.000 1.050 152 D CA 0.335 54.355 54.000 0.032 0.000 0.856 152 D CB 0.451 41.260 40.800 0.015 0.000 0.922 152 D HN 0.158 nan 8.370 nan 0.000 0.518 153 I N 2.390 123.010 120.570 0.084 0.000 2.308 153 I HA 0.188 4.363 4.170 0.009 0.000 0.293 153 I C 0.396 176.693 176.117 0.301 0.000 1.078 153 I CA -0.027 61.371 61.300 0.165 0.000 1.292 153 I CB 0.022 38.091 38.000 0.115 0.000 1.423 153 I HN -0.320 nan 8.210 nan 0.000 0.493 154 R N 4.330 124.958 120.500 0.214 0.000 2.750 154 R HA 0.390 4.735 4.340 0.009 0.000 0.281 154 R C -0.378 175.854 176.300 -0.112 0.000 0.972 154 R CA -0.925 55.220 56.100 0.075 0.000 0.912 154 R CB 2.214 32.522 30.300 0.013 0.000 1.187 154 R HN 0.493 nan 8.270 nan 0.000 0.464 155 Q N 1.250 120.686 119.800 -0.607 0.000 2.289 155 Q HA 0.134 4.480 4.340 0.009 0.000 0.273 155 Q C 0.120 175.997 176.000 -0.205 0.000 1.029 155 Q CA -0.051 55.390 55.803 -0.603 0.000 0.896 155 Q CB 0.881 29.112 28.738 -0.844 0.000 1.182 155 Q HN 0.830 nan 8.270 nan 0.000 0.385 156 G N 4.279 113.032 108.800 -0.078 0.000 2.690 156 G HA2 0.053 4.018 3.960 0.009 0.000 0.239 156 G HA3 0.053 4.018 3.960 0.009 0.000 0.239 156 G C -1.585 173.293 174.900 -0.037 0.000 1.233 156 G CA -0.877 44.203 45.100 -0.032 0.000 0.847 156 G HN 0.681 nan 8.290 nan 0.000 0.588 157 P HA 0.023 nan 4.420 nan 0.000 0.219 157 P C 1.211 178.508 177.300 -0.006 0.000 1.150 157 P CA 2.076 65.165 63.100 -0.018 0.000 0.814 157 P CB 0.266 31.959 31.700 -0.012 0.000 0.787 158 K N -0.064 120.339 120.400 0.004 0.000 2.374 158 K HA 0.125 4.451 4.320 0.009 0.000 0.202 158 K C 0.817 177.435 176.600 0.029 0.000 1.040 158 K CA -0.108 56.188 56.287 0.015 0.000 1.085 158 K CB -0.574 31.934 32.500 0.013 0.000 0.873 158 K HN 0.228 nan 8.250 nan 0.000 0.539 159 E N 2.252 122.471 120.200 0.032 0.000 2.366 159 E HA 0.114 4.469 4.350 0.009 0.000 0.266 159 E C -2.427 174.227 176.600 0.090 0.000 1.015 159 E CA -2.123 54.311 56.400 0.058 0.000 0.906 159 E CB 0.627 30.363 29.700 0.060 0.000 0.979 159 E HN 0.171 nan 8.360 nan 0.000 0.443 160 P HA -0.079 nan 4.420 nan 0.000 0.267 160 P C -0.153 177.276 177.300 0.215 0.000 1.200 160 P CA 0.062 63.244 63.100 0.137 0.000 0.772 160 P CB 0.352 32.114 31.700 0.104 0.000 0.855 161 F N 2.976 122.979 119.950 0.088 0.000 2.186 161 F HA -0.114 4.417 4.527 0.007 0.000 0.299 161 F C 2.345 178.238 175.800 0.155 0.000 1.090 161 F CA 1.420 59.507 58.000 0.144 0.000 1.307 161 F CB -0.235 38.826 39.000 0.102 0.000 1.019 161 F HN 0.231 nan 8.300 nan 0.000 0.489 162 R N 0.380 120.951 120.500 0.119 0.000 2.091 162 R HA -0.176 4.170 4.340 0.009 0.000 0.238 162 R C 1.798 178.085 176.300 -0.022 0.000 1.136 162 R CA 2.099 58.199 56.100 -0.000 0.000 0.959 162 R CB -0.606 29.728 30.300 0.057 0.000 0.856 162 R HN 0.234 nan 8.270 nan 0.000 0.437 163 D N -0.412 120.013 120.400 0.041 0.000 2.144 163 D HA -0.207 4.439 4.640 0.009 0.000 0.199 163 D C 1.606 177.936 176.300 0.051 0.000 0.984 163 D CA 1.175 55.203 54.000 0.047 0.000 0.834 163 D CB -0.507 40.335 40.800 0.069 0.000 0.955 163 D HN 0.351 nan 8.370 nan 0.000 0.465 164 Y N 1.692 121.947 120.300 -0.074 0.000 2.200 164 Y HA -0.171 4.384 4.550 0.008 0.000 0.290 164 Y C 2.080 177.907 175.900 -0.123 0.000 1.137 164 Y CA 0.908 58.956 58.100 -0.087 0.000 1.163 164 Y CB -0.464 37.938 38.460 -0.096 0.000 0.988 164 Y HN -0.194 nan 8.280 nan 0.000 0.518 165 V N 0.950 120.528 119.914 -0.559 0.000 2.407 165 V HA -0.291 3.835 4.120 0.009 0.000 0.248 165 V C 2.103 178.117 176.094 -0.134 0.000 1.055 165 V CA 2.174 64.156 62.300 -0.530 0.000 1.049 165 V CB -0.723 30.827 31.823 -0.454 0.000 0.662 165 V HN 0.370 nan 8.190 nan 0.000 0.455 166 D N 0.034 120.390 120.400 -0.074 0.000 2.104 166 D HA -0.145 4.500 4.640 0.009 0.000 0.194 166 D C 2.442 178.752 176.300 0.018 0.000 0.994 166 D CA 1.311 55.319 54.000 0.013 0.000 0.830 166 D CB -0.260 40.546 40.800 0.011 0.000 0.959 166 D HN 0.406 nan 8.370 nan 0.000 0.452 167 R N -0.405 120.088 120.500 -0.012 0.000 2.081 167 R HA -0.110 4.236 4.340 0.009 0.000 0.235 167 R C 2.380 178.653 176.300 -0.045 0.000 1.131 167 R CA 0.685 56.783 56.100 -0.003 0.000 0.960 167 R CB -0.604 29.720 30.300 0.040 0.000 0.856 167 R HN 0.208 nan 8.270 nan 0.000 0.436 168 F N 0.577 120.339 119.950 -0.313 0.000 2.069 168 F HA -0.281 4.250 4.527 0.006 0.000 0.298 168 F C 1.822 177.386 175.800 -0.393 0.000 1.113 168 F CA 1.611 59.350 58.000 -0.435 0.000 1.214 168 F CB -0.231 38.309 39.000 -0.766 0.000 0.978 168 F HN -0.067 nan 8.300 nan 0.000 0.474 169 Y N 0.160 120.499 120.300 0.066 0.000 2.373 169 Y HA -0.104 4.451 4.550 0.008 0.000 0.293 169 Y C 2.309 178.181 175.900 -0.047 0.000 1.129 169 Y CA 1.473 59.582 58.100 0.016 0.000 1.226 169 Y CB -0.698 37.789 38.460 0.046 0.000 1.000 169 Y HN 0.051 nan 8.280 nan 0.000 0.549 170 K N 0.115 120.559 120.400 0.073 0.000 2.026 170 K HA -0.134 4.192 4.320 0.009 0.000 0.208 170 K C 1.871 178.459 176.600 -0.020 0.000 1.048 170 K CA 2.234 58.539 56.287 0.031 0.000 0.929 170 K CB -0.694 31.822 32.500 0.026 0.000 0.713 170 K HN 0.121 nan 8.250 nan 0.000 0.439 171 T N 1.627 116.131 114.554 -0.083 0.000 2.684 171 T HA -0.123 4.232 4.350 0.009 0.000 0.267 171 T C 1.723 176.334 174.700 -0.149 0.000 1.036 171 T CA 1.606 63.632 62.100 -0.123 0.000 1.148 171 T CB -0.308 68.449 68.868 -0.184 0.000 0.863 171 T HN 0.134 nan 8.240 nan 0.000 0.436 172 L N 0.365 121.449 121.223 -0.232 0.000 2.043 172 L HA -0.158 4.187 4.340 0.009 0.000 0.212 172 L C 2.938 179.776 176.870 -0.053 0.000 1.075 172 L CA 1.484 56.219 54.840 -0.175 0.000 0.752 172 L CB -0.440 41.511 42.059 -0.179 0.000 0.891 172 L HN 0.209 nan 8.230 nan 0.000 0.432 173 R N -0.109 120.387 120.500 -0.006 0.000 2.075 173 R HA -0.149 4.197 4.340 0.009 0.000 0.232 173 R C 2.314 178.620 176.300 0.009 0.000 1.126 173 R CA 1.311 57.424 56.100 0.021 0.000 0.963 173 R CB -0.213 30.112 30.300 0.041 0.000 0.858 173 R HN 0.342 nan 8.270 nan 0.000 0.435 174 A N 0.958 123.778 122.820 0.001 0.000 2.024 174 A HA -0.162 4.163 4.320 0.009 0.000 0.220 174 A C 1.426 179.010 177.584 0.001 0.000 1.164 174 A CA 1.478 53.520 52.037 0.010 0.000 0.643 174 A CB -0.251 18.758 19.000 0.015 0.000 0.806 174 A HN 0.491 nan 8.150 nan 0.000 0.451 175 E N -0.639 119.550 120.200 -0.019 0.000 2.465 175 E HA 0.100 4.456 4.350 0.009 0.000 0.191 175 E C -0.482 176.111 176.600 -0.011 0.000 1.053 175 E CA -0.150 56.238 56.400 -0.020 0.000 0.869 175 E CB 0.009 29.684 29.700 -0.043 0.000 0.977 175 E HN 0.611 nan 8.360 nan 0.000 0.483 176 Q N 0.078 119.877 119.800 -0.001 0.000 2.417 176 Q HA -0.223 4.122 4.340 0.009 0.000 0.350 176 Q C -0.486 175.517 176.000 0.005 0.000 1.364 176 Q CA 0.532 56.340 55.803 0.007 0.000 1.024 176 Q CB -1.550 27.195 28.738 0.011 0.000 1.235 176 Q HN 0.378 nan 8.270 nan 0.000 0.388 177 A N 0.932 123.751 122.820 -0.001 0.000 2.488 177 A HA 0.438 4.764 4.320 0.009 0.000 0.249 177 A C 0.763 178.356 177.584 0.016 0.000 1.083 177 A CA 0.220 52.257 52.037 0.000 0.000 0.768 177 A CB 0.371 19.364 19.000 -0.011 0.000 1.017 177 A HN 0.748 nan 8.150 nan 0.000 0.496 178 S N 2.017 117.727 115.700 0.016 0.000 2.566 178 S HA -0.000 4.475 4.470 0.009 0.000 0.280 178 S C 0.963 175.581 174.600 0.030 0.000 1.343 178 S CA 0.464 58.677 58.200 0.022 0.000 1.036 178 S CB 0.643 63.855 63.200 0.020 0.000 0.866 178 S HN 0.797 nan 8.310 nan 0.000 0.526 179 Q N 1.785 121.604 119.800 0.032 0.000 2.181 179 Q HA -0.085 4.261 4.340 0.009 0.000 0.205 179 Q C 2.452 178.478 176.000 0.043 0.000 0.980 179 Q CA 2.550 58.377 55.803 0.040 0.000 0.862 179 Q CB -1.103 27.655 28.738 0.034 0.000 0.905 179 Q HN 1.011 nan 8.270 nan 0.000 0.429 180 E N -0.771 119.450 120.200 0.035 0.000 2.031 180 E HA -0.129 4.226 4.350 0.009 0.000 0.193 180 E C 2.054 178.678 176.600 0.040 0.000 0.994 180 E CA 1.688 58.110 56.400 0.036 0.000 0.800 180 E CB -1.150 28.567 29.700 0.028 0.000 0.752 180 E HN 0.264 nan 8.360 nan 0.000 0.447 181 V N 1.368 121.302 119.914 0.034 0.000 2.332 181 V HA -0.200 3.925 4.120 0.009 0.000 0.248 181 V C 3.063 179.183 176.094 0.043 0.000 1.055 181 V CA 2.918 65.236 62.300 0.030 0.000 1.038 181 V CB -1.182 30.650 31.823 0.014 0.000 0.651 181 V HN 0.778 nan 8.190 nan 0.000 0.450 182 K N 0.503 120.936 120.400 0.056 0.000 2.026 182 K HA -0.241 4.085 4.320 0.009 0.000 0.208 182 K C 1.864 178.545 176.600 0.136 0.000 1.048 182 K CA 1.944 58.289 56.287 0.097 0.000 0.929 182 K CB -1.091 31.478 32.500 0.114 0.000 0.713 182 K HN 0.598 nan 8.250 nan 0.000 0.439 183 N N 0.558 119.322 118.700 0.106 0.000 2.120 183 N HA -0.072 4.673 4.740 0.009 0.000 0.188 183 N C 2.125 177.693 175.510 0.096 0.000 1.024 183 N CA 1.696 54.807 53.050 0.102 0.000 0.852 183 N CB -0.491 38.038 38.487 0.071 0.000 1.003 183 N HN 0.535 nan 8.380 nan 0.000 0.424 184 A N 0.833 123.700 122.820 0.079 0.000 1.933 184 A HA 0.054 4.380 4.320 0.009 0.000 0.218 184 A C 2.335 179.976 177.584 0.095 0.000 1.175 184 A CA 1.862 53.942 52.037 0.072 0.000 0.628 184 A CB -0.687 18.345 19.000 0.053 0.000 0.814 184 A HN 0.326 nan 8.150 nan 0.000 0.444 185 A N -1.197 121.693 122.820 0.117 0.000 1.929 185 A HA 0.003 4.328 4.320 0.009 0.000 0.216 185 A C 2.279 180.031 177.584 0.280 0.000 1.176 185 A CA 2.063 54.210 52.037 0.184 0.000 0.628 185 A CB -1.060 18.006 19.000 0.111 0.000 0.816 185 A HN 0.412 nan 8.150 nan 0.000 0.444 186 T N -0.093 114.599 114.554 0.230 0.000 2.674 186 T HA -0.030 4.325 4.350 0.009 0.000 0.265 186 T C 2.307 177.056 174.700 0.082 0.000 1.039 186 T CA 2.311 64.509 62.100 0.162 0.000 1.150 186 T CB -0.574 68.422 68.868 0.214 0.000 0.864 186 T HN 0.750 nan 8.240 nan 0.000 0.427 187 E N 1.283 121.538 120.200 0.091 0.000 2.058 187 E HA -0.200 4.156 4.350 0.009 0.000 0.194 187 E C 2.222 178.857 176.600 0.058 0.000 0.997 187 E CA 2.046 58.485 56.400 0.065 0.000 0.801 187 E CB -1.557 28.180 29.700 0.061 0.000 0.746 187 E HN 0.641 nan 8.360 nan 0.000 0.450 188 T N 0.284 114.881 114.554 0.073 0.000 2.764 188 T HA 0.147 4.502 4.350 0.009 0.000 0.243 188 T C 2.226 176.973 174.700 0.080 0.000 1.065 188 T CA 0.968 63.111 62.100 0.071 0.000 1.219 188 T CB -0.412 68.502 68.868 0.077 0.000 0.918 188 T HN 0.251 nan 8.240 nan 0.000 0.409 189 L N 0.681 121.985 121.223 0.134 0.000 2.141 189 L HA -0.020 4.325 4.340 0.009 0.000 0.209 189 L C 2.454 179.384 176.870 0.100 0.000 1.094 189 L CA 0.492 55.446 54.840 0.190 0.000 0.763 189 L CB -0.501 41.772 42.059 0.358 0.000 0.908 189 L HN 0.174 nan 8.230 nan 0.000 0.437 190 L N -0.415 120.721 121.223 -0.145 0.000 1.976 190 L HA -0.181 4.165 4.340 0.009 0.000 0.209 190 L C 2.409 179.264 176.870 -0.026 0.000 1.071 190 L CA 1.791 56.351 54.840 -0.466 0.000 0.746 190 L CB -0.441 41.241 42.059 -0.628 0.000 0.890 190 L HN -0.085 nan 8.230 nan 0.000 0.432 191 V N -0.461 119.472 119.914 0.032 0.000 2.295 191 V HA -0.336 3.789 4.120 0.009 0.000 0.246 191 V C 2.551 178.688 176.094 0.072 0.000 1.049 191 V CA 1.990 64.339 62.300 0.082 0.000 1.024 191 V CB -0.802 31.049 31.823 0.047 0.000 0.648 191 V HN 0.658 nan 8.190 nan 0.000 0.447 192 Q N 0.302 120.139 119.800 0.063 0.000 2.181 192 Q HA -0.231 4.115 4.340 0.009 0.000 0.205 192 Q C 1.435 177.471 176.000 0.060 0.000 0.980 192 Q CA 1.843 57.681 55.803 0.057 0.000 0.862 192 Q CB -0.037 28.739 28.738 0.064 0.000 0.905 192 Q HN 0.625 nan 8.270 nan 0.000 0.429 193 N N -0.324 118.436 118.700 0.100 0.000 2.235 193 N HA 0.192 4.937 4.740 0.009 0.000 0.209 193 N C -0.787 174.678 175.510 -0.076 0.000 1.122 193 N CA 0.474 53.570 53.050 0.078 0.000 0.845 193 N CB 0.651 39.257 38.487 0.199 0.000 1.004 193 N HN 0.210 nan 8.380 nan 0.000 0.499 194 A N 1.357 124.150 122.820 -0.045 0.000 2.386 194 A HA 0.262 4.587 4.320 0.009 0.000 0.248 194 A C 0.692 178.197 177.584 -0.131 0.000 1.082 194 A CA -0.583 51.369 52.037 -0.142 0.000 0.789 194 A CB 0.122 19.182 19.000 0.101 0.000 1.025 194 A HN 0.408 nan 8.150 nan 0.000 0.490 195 N N 1.709 120.318 118.700 -0.152 0.000 2.381 195 N HA 0.152 4.897 4.740 0.009 0.000 0.241 195 N C -2.349 173.127 175.510 -0.058 0.000 1.279 195 N CA -1.216 51.779 53.050 -0.092 0.000 0.896 195 N CB -0.208 38.232 38.487 -0.077 0.000 1.118 195 N HN 0.178 nan 8.380 nan 0.000 0.438 196 P HA -0.132 nan 4.420 nan 0.000 0.216 196 P C 0.435 177.711 177.300 -0.040 0.000 1.153 196 P CA 1.417 64.496 63.100 -0.036 0.000 0.858 196 P CB 0.124 31.808 31.700 -0.028 0.000 0.789 197 D N -0.944 119.432 120.400 -0.041 0.000 2.103 197 D HA -0.158 4.487 4.640 0.009 0.000 0.190 197 D C 2.087 178.345 176.300 -0.070 0.000 0.997 197 D CA 1.157 55.130 54.000 -0.046 0.000 0.833 197 D CB -1.198 39.580 40.800 -0.038 0.000 0.961 197 D HN 0.151 nan 8.370 nan 0.000 0.447 198 C N 0.648 119.897 119.300 -0.086 0.000 2.446 198 C HA -0.063 4.402 4.460 0.009 0.000 0.277 198 C C 2.538 177.440 174.990 -0.145 0.000 1.275 198 C CA 0.205 59.127 59.018 -0.159 0.000 1.727 198 C CB -0.651 26.979 27.740 -0.183 0.000 2.010 198 C HN 0.366 nan 8.230 nan 0.000 0.486 199 K N 0.410 120.761 120.400 -0.082 0.000 2.103 199 K HA -0.176 4.149 4.320 0.009 0.000 0.207 199 K C 1.907 178.474 176.600 -0.054 0.000 1.048 199 K CA 1.804 58.060 56.287 -0.052 0.000 0.930 199 K CB -0.178 32.304 32.500 -0.030 0.000 0.716 199 K HN 0.458 nan 8.250 nan 0.000 0.444 200 T N 1.282 115.803 114.554 -0.056 0.000 2.732 200 T HA -0.051 4.304 4.350 0.009 0.000 0.261 200 T C 1.768 176.434 174.700 -0.057 0.000 1.040 200 T CA 1.375 63.447 62.100 -0.047 0.000 1.145 200 T CB -0.134 68.710 68.868 -0.040 0.000 0.866 200 T HN 0.175 nan 8.240 nan 0.000 0.427 201 I N 1.042 121.565 120.570 -0.078 0.000 2.185 201 I HA -0.211 3.964 4.170 0.009 0.000 0.246 201 I C 2.203 178.262 176.117 -0.095 0.000 1.088 201 I CA 1.434 62.679 61.300 -0.091 0.000 1.347 201 I CB -0.478 37.446 38.000 -0.126 0.000 1.041 201 I HN 0.230 nan 8.210 nan 0.000 0.415 202 L N -0.008 121.149 121.223 -0.111 0.000 2.179 202 L HA -0.128 4.218 4.340 0.009 0.000 0.208 202 L C 2.612 179.454 176.870 -0.048 0.000 1.096 202 L CA 0.829 55.612 54.840 -0.095 0.000 0.779 202 L CB -0.540 41.457 42.059 -0.103 0.000 0.922 202 L HN 0.140 nan 8.230 nan 0.000 0.443 203 K N 0.615 120.992 120.400 -0.039 0.000 2.057 203 K HA -0.099 4.226 4.320 0.009 0.000 0.207 203 K C 2.213 178.800 176.600 -0.022 0.000 1.049 203 K CA 1.469 57.743 56.287 -0.022 0.000 0.931 203 K CB -0.522 31.966 32.500 -0.018 0.000 0.714 203 K HN 0.249 nan 8.250 nan 0.000 0.440 204 A N 1.576 124.379 122.820 -0.029 0.000 1.986 204 A HA -0.147 4.179 4.320 0.009 0.000 0.220 204 A C 2.286 179.856 177.584 -0.022 0.000 1.171 204 A CA 1.263 53.284 52.037 -0.025 0.000 0.640 204 A CB -0.636 18.346 19.000 -0.030 0.000 0.811 204 A HN 0.198 nan 8.150 nan 0.000 0.451 205 L N -1.595 119.612 121.223 -0.027 0.000 2.141 205 L HA 0.120 4.466 4.340 0.009 0.000 0.209 205 L C 1.502 178.365 176.870 -0.011 0.000 1.094 205 L CA 0.647 55.475 54.840 -0.021 0.000 0.763 205 L CB -0.860 41.184 42.059 -0.025 0.000 0.908 205 L HN 0.702 nan 8.230 nan 0.000 0.437 206 G N -0.675 108.120 108.800 -0.009 0.000 2.757 206 G HA2 -0.165 3.800 3.960 0.009 0.000 0.638 206 G HA3 -0.165 3.800 3.960 0.009 0.000 0.638 206 G C -2.608 172.294 174.900 0.004 0.000 1.344 206 G CA -0.968 44.131 45.100 -0.002 0.000 0.855 206 G HN 0.046 nan 8.290 nan 0.000 0.537 207 P HA 0.451 nan 4.420 nan 0.000 0.272 207 P C 1.089 178.397 177.300 0.014 0.000 1.240 207 P CA 1.643 64.751 63.100 0.013 0.000 0.791 207 P CB 0.485 32.193 31.700 0.013 0.000 0.978 208 G N -0.508 108.303 108.800 0.019 0.000 2.153 208 G HA2 -0.147 3.818 3.960 0.009 0.000 0.252 208 G HA3 -0.147 3.818 3.960 0.009 0.000 0.252 208 G C 0.394 175.305 174.900 0.019 0.000 0.994 208 G CA 0.013 45.124 45.100 0.019 0.000 0.698 208 G HN 0.829 nan 8.290 nan 0.000 0.521 209 A N 0.945 123.778 122.820 0.021 0.000 2.451 209 A HA 0.660 4.985 4.320 0.009 0.000 0.266 209 A C 1.138 178.742 177.584 0.033 0.000 1.119 209 A CA 0.982 53.033 52.037 0.022 0.000 0.786 209 A CB 0.075 19.087 19.000 0.019 0.000 1.061 209 A HN 1.825 nan 8.150 nan 0.000 0.503 210 T N 1.035 115.607 114.554 0.029 0.000 2.855 210 T HA 0.162 4.517 4.350 0.009 0.000 0.314 210 T C 1.152 175.881 174.700 0.049 0.000 1.077 210 T CA 0.015 62.134 62.100 0.032 0.000 1.095 210 T CB 0.341 69.222 68.868 0.022 0.000 0.987 210 T HN 0.726 nan 8.240 nan 0.000 0.546 211 L N 0.766 122.018 121.223 0.049 0.000 2.079 211 L HA -0.023 4.322 4.340 0.009 0.000 0.210 211 L C 2.619 179.537 176.870 0.080 0.000 1.081 211 L CA 2.108 56.991 54.840 0.073 0.000 0.752 211 L CB -1.199 40.879 42.059 0.032 0.000 0.896 211 L HN 0.995 nan 8.230 nan 0.000 0.433 212 E N -0.528 119.700 120.200 0.046 0.000 2.051 212 E HA -0.272 4.083 4.350 0.009 0.000 0.192 212 E C 1.976 178.606 176.600 0.050 0.000 0.991 212 E CA 1.639 58.066 56.400 0.044 0.000 0.799 212 E CB -0.091 29.622 29.700 0.023 0.000 0.748 212 E HN 0.679 nan 8.360 nan 0.000 0.449 213 E N 0.037 120.261 120.200 0.040 0.000 2.051 213 E HA -0.199 4.157 4.350 0.009 0.000 0.192 213 E C 2.209 178.827 176.600 0.029 0.000 0.991 213 E CA 1.597 58.014 56.400 0.027 0.000 0.799 213 E CB -0.102 29.608 29.700 0.017 0.000 0.748 213 E HN 0.351 nan 8.360 nan 0.000 0.449 214 M N -0.212 119.422 119.600 0.057 0.000 2.149 214 M HA -0.194 4.291 4.480 0.009 0.000 0.261 214 M C 2.272 178.627 176.300 0.091 0.000 1.064 214 M CA 1.471 56.805 55.300 0.057 0.000 1.102 214 M CB -0.205 32.496 32.600 0.168 0.000 1.369 214 M HN 0.168 nan 8.290 nan 0.000 0.408 215 M N -1.180 118.539 119.600 0.198 0.000 2.288 215 M HA -0.082 4.404 4.480 0.009 0.000 0.266 215 M C 1.987 178.364 176.300 0.128 0.000 1.072 215 M CA 1.186 56.649 55.300 0.272 0.000 1.132 215 M CB -0.317 32.421 32.600 0.230 0.000 1.386 215 M HN 0.218 nan 8.290 nan 0.000 0.432 216 T N 0.905 115.499 114.554 0.067 0.000 2.777 216 T HA -0.055 4.300 4.350 0.009 0.000 0.266 216 T C 1.889 176.590 174.700 0.002 0.000 1.040 216 T CA 1.502 63.622 62.100 0.033 0.000 1.141 216 T CB -0.231 68.650 68.868 0.022 0.000 0.868 216 T HN 0.473 nan 8.240 nan 0.000 0.444 217 A N 0.294 123.097 122.820 -0.030 0.000 1.978 217 A HA -0.098 4.228 4.320 0.009 0.000 0.220 217 A C 2.179 179.700 177.584 -0.104 0.000 1.170 217 A CA 1.277 53.272 52.037 -0.071 0.000 0.636 217 A CB -0.821 18.121 19.000 -0.098 0.000 0.810 217 A HN 0.641 nan 8.150 nan 0.000 0.448 218 C N 0.288 119.507 119.300 -0.134 0.000 2.884 218 C HA 0.274 4.739 4.460 0.009 0.000 0.287 218 C C 1.121 176.107 174.990 -0.007 0.000 1.310 218 C CA -0.343 58.584 59.018 -0.150 0.000 1.725 218 C CB -1.824 25.662 27.740 -0.423 0.000 2.060 218 C HN 0.773 nan 8.230 nan 0.000 0.618 219 Q N 0.000 119.813 119.800 0.021 0.000 2.315 219 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 219 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 219 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481