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 3h4e_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQCISPRTL NAWVKVVEEK AFSPEVIPMF SALSCGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVXXXX XXXGQMREPR 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 0.000 177.189 177.300 -0.185 0.000 1.155 1 P CA 0.000 63.003 63.100 -0.162 0.000 0.800 1 P CB 0.000 31.615 31.700 -0.142 0.000 0.726 2 I N 0.933 121.454 120.570 -0.081 0.000 2.389 2 I HA 0.586 4.756 4.170 0.001 0.000 0.288 2 I C 0.092 176.180 176.117 -0.050 0.000 0.999 2 I CA -0.879 60.396 61.300 -0.043 0.000 1.129 2 I CB 1.734 39.744 38.000 0.017 0.000 1.288 2 I HN 0.333 nan 8.210 nan 0.000 0.444 3 V N 2.771 122.654 119.914 -0.051 0.000 3.158 3 V HA 0.549 4.670 4.120 0.001 0.000 0.311 3 V C -0.774 175.303 176.094 -0.028 0.000 1.181 3 V CA -0.842 61.431 62.300 -0.045 0.000 1.054 3 V CB 1.845 33.633 31.823 -0.058 0.000 1.085 3 V HN 0.784 nan 8.190 nan 0.000 0.446 4 Q N 2.125 121.910 119.800 -0.025 0.000 2.278 4 Q HA 0.376 4.716 4.340 0.001 0.000 0.257 4 Q C -0.303 175.687 176.000 -0.017 0.000 0.928 4 Q CA -0.635 55.157 55.803 -0.017 0.000 0.932 4 Q CB 1.310 30.039 28.738 -0.015 0.000 1.221 4 Q HN 1.011 nan 8.270 nan 0.000 0.434 5 N N 3.380 122.073 118.700 -0.012 0.000 2.443 5 N HA 0.083 4.824 4.740 0.001 0.000 0.294 5 N C 0.663 176.167 175.510 -0.010 0.000 1.289 5 N CA -0.205 52.838 53.050 -0.011 0.000 0.966 5 N CB 0.151 38.634 38.487 -0.008 0.000 1.122 5 N HN 0.668 nan 8.380 nan 0.000 0.569 6 L N -1.350 119.868 121.223 -0.009 0.000 2.209 6 L HA 0.062 4.402 4.340 0.001 0.000 0.207 6 L C 1.773 178.639 176.870 -0.007 0.000 1.094 6 L CA 0.691 55.526 54.840 -0.008 0.000 0.790 6 L CB -0.386 41.668 42.059 -0.007 0.000 0.932 6 L HN 0.445 nan 8.230 nan 0.000 0.447 7 Q N 0.436 120.232 119.800 -0.006 0.000 2.515 7 Q HA -0.005 4.336 4.340 0.001 0.000 0.212 7 Q C 1.512 177.508 176.000 -0.006 0.000 0.970 7 Q CA 0.877 56.676 55.803 -0.006 0.000 0.941 7 Q CB 0.075 28.810 28.738 -0.005 0.000 0.998 7 Q HN 0.608 nan 8.270 nan 0.000 0.518 8 G N 1.016 109.812 108.800 -0.007 0.000 2.148 8 G HA2 -0.293 3.667 3.960 0.001 0.000 0.254 8 G HA3 -0.293 3.667 3.960 0.001 0.000 0.254 8 G C -0.057 174.839 174.900 -0.007 0.000 0.981 8 G CA 0.264 45.359 45.100 -0.007 0.000 0.670 8 G HN 0.422 nan 8.290 nan 0.000 0.528 9 Q N -0.232 119.565 119.800 -0.006 0.000 2.230 9 Q HA 0.675 5.016 4.340 0.001 0.000 0.248 9 Q C 0.390 176.389 176.000 -0.001 0.000 0.915 9 Q CA -0.716 55.085 55.803 -0.003 0.000 0.900 9 Q CB 0.925 29.662 28.738 -0.002 0.000 1.229 9 Q HN 0.158 nan 8.270 nan 0.000 0.439 10 M N 2.847 122.449 119.600 0.002 0.000 2.156 10 M HA 0.183 4.663 4.480 0.001 0.000 0.345 10 M C -0.496 175.814 176.300 0.016 0.000 1.398 10 M CA -0.217 55.087 55.300 0.006 0.000 1.148 10 M CB -0.095 32.511 32.600 0.010 0.000 1.663 10 M HN 0.552 nan 8.290 nan 0.000 0.464 11 V N 1.420 121.342 119.914 0.013 0.000 2.815 11 V HA 0.549 4.669 4.120 0.001 0.000 0.314 11 V C -0.015 176.105 176.094 0.043 0.000 1.064 11 V CA -0.936 61.383 62.300 0.031 0.000 0.952 11 V CB 2.019 33.854 31.823 0.020 0.000 1.020 11 V HN 0.811 nan 8.190 nan 0.000 0.439 12 H N 2.408 121.470 119.070 -0.013 0.000 2.652 12 H HA 0.468 5.024 4.556 0.001 0.000 0.349 12 H C -0.743 174.576 175.328 -0.014 0.000 1.099 12 H CA 0.206 56.245 56.048 -0.014 0.000 1.417 12 H CB 1.530 31.284 29.762 -0.014 0.000 1.457 12 H HN 0.908 nan 8.280 nan 0.000 0.568 13 Q N 3.486 122.901 119.800 -0.642 0.000 2.359 13 Q HA 0.313 4.654 4.340 0.001 0.000 0.274 13 Q C -1.190 174.507 176.000 -0.506 0.000 1.074 13 Q CA -0.740 54.839 55.803 -0.375 0.000 0.810 13 Q CB 1.855 30.466 28.738 -0.211 0.000 1.342 13 Q HN 0.685 nan 8.270 nan 0.000 0.427 14 C N 3.075 122.255 119.300 -0.200 0.000 2.662 14 C HA 0.246 4.707 4.460 0.001 0.000 0.420 14 C C 0.863 175.794 174.990 -0.097 0.000 1.314 14 C CA -0.381 58.585 59.018 -0.088 0.000 1.963 14 C CB -0.679 27.061 27.740 -0.001 0.000 2.686 14 C HN 0.829 nan 8.230 nan 0.000 0.609 15 I N 3.921 124.456 120.570 -0.059 0.000 2.710 15 I HA 0.117 4.287 4.170 0.001 0.000 0.286 15 I C 0.813 176.916 176.117 -0.024 0.000 1.181 15 I CA 0.468 61.740 61.300 -0.047 0.000 1.430 15 I CB 0.711 38.698 38.000 -0.021 0.000 1.367 15 I HN 0.878 nan 8.210 nan 0.000 0.577 16 S N 7.047 122.732 115.700 -0.026 0.000 2.586 16 S HA 0.414 4.885 4.470 0.001 0.000 0.274 16 S C -1.777 172.826 174.600 0.006 0.000 1.281 16 S CA -1.107 57.085 58.200 -0.012 0.000 1.035 16 S CB 1.409 64.597 63.200 -0.019 0.000 0.962 16 S HN 0.513 nan 8.310 nan 0.000 0.512 17 P HA -0.115 nan 4.420 nan 0.000 0.216 17 P C 1.582 178.896 177.300 0.023 0.000 1.150 17 P CA 1.077 64.188 63.100 0.019 0.000 0.843 17 P CB 0.046 31.754 31.700 0.014 0.000 0.787 18 R N -0.893 119.616 120.500 0.015 0.000 2.081 18 R HA -0.091 4.249 4.340 0.001 0.000 0.235 18 R C 2.022 178.339 176.300 0.030 0.000 1.131 18 R CA 1.942 58.053 56.100 0.017 0.000 0.960 18 R CB -0.828 29.477 30.300 0.007 0.000 0.856 18 R HN 0.115 nan 8.270 nan 0.000 0.436 19 T N 1.486 116.054 114.554 0.023 0.000 2.708 19 T HA -0.124 4.226 4.350 0.001 0.000 0.266 19 T C 1.819 176.571 174.700 0.086 0.000 1.037 19 T CA 1.349 63.469 62.100 0.033 0.000 1.146 19 T CB -0.170 68.694 68.868 -0.007 0.000 0.865 19 T HN 0.148 nan 8.240 nan 0.000 0.435 20 L N 1.083 122.353 121.223 0.079 0.000 2.013 20 L HA -0.182 4.159 4.340 0.001 0.000 0.212 20 L C 2.596 179.546 176.870 0.133 0.000 1.073 20 L CA 1.517 56.430 54.840 0.120 0.000 0.753 20 L CB -0.546 41.563 42.059 0.083 0.000 0.890 20 L HN 0.276 nan 8.230 nan 0.000 0.432 21 N N -0.249 118.500 118.700 0.082 0.000 2.142 21 N HA -0.147 4.593 4.740 0.001 0.000 0.186 21 N C 1.770 177.314 175.510 0.058 0.000 1.023 21 N CA 1.359 54.442 53.050 0.056 0.000 0.852 21 N CB -0.060 38.446 38.487 0.033 0.000 0.998 21 N HN 0.291 nan 8.380 nan 0.000 0.424 22 A N 0.623 123.492 122.820 0.081 0.000 1.865 22 A HA -0.201 4.120 4.320 0.001 0.000 0.217 22 A C 2.181 179.843 177.584 0.130 0.000 1.191 22 A CA 1.531 53.620 52.037 0.087 0.000 0.623 22 A CB -1.559 17.496 19.000 0.092 0.000 0.826 22 A HN 0.726 nan 8.150 nan 0.000 0.444 23 W N 0.634 121.938 121.300 0.007 0.000 2.335 23 W HA -0.183 4.478 4.660 0.001 0.000 0.311 23 W C 1.807 178.337 176.519 0.020 0.000 1.213 23 W CA 2.053 59.414 57.345 0.027 0.000 1.274 23 W CB -0.306 29.185 29.460 0.053 0.000 1.148 23 W HN 0.195 nan 8.180 nan 0.000 0.498 24 V N 1.978 121.792 119.914 -0.167 0.000 2.332 24 V HA -0.334 3.787 4.120 0.001 0.000 0.248 24 V C 2.591 178.525 176.094 -0.265 0.000 1.055 24 V CA 2.123 64.260 62.300 -0.270 0.000 1.038 24 V CB -0.789 30.994 31.823 -0.067 0.000 0.651 24 V HN 0.053 nan 8.190 nan 0.000 0.450 25 K N -0.392 119.914 120.400 -0.157 0.000 2.057 25 K HA -0.039 4.282 4.320 0.001 0.000 0.206 25 K C 2.121 178.617 176.600 -0.173 0.000 1.050 25 K CA 0.942 57.153 56.287 -0.127 0.000 0.935 25 K CB -0.858 31.605 32.500 -0.062 0.000 0.715 25 K HN 0.378 nan 8.250 nan 0.000 0.439 26 V N 1.307 121.099 119.914 -0.204 0.000 2.287 26 V HA -0.225 3.896 4.120 0.001 0.000 0.248 26 V C 2.478 178.352 176.094 -0.367 0.000 1.053 26 V CA 1.500 63.666 62.300 -0.222 0.000 1.027 26 V CB -0.334 31.402 31.823 -0.145 0.000 0.646 26 V HN -0.025 nan 8.190 nan 0.000 0.447 27 V N -0.440 119.109 119.914 -0.609 0.000 2.343 27 V HA -0.275 3.845 4.120 0.001 0.000 0.247 27 V C 2.356 178.240 176.094 -0.349 0.000 1.051 27 V CA 2.144 64.058 62.300 -0.644 0.000 1.036 27 V CB -0.673 30.670 31.823 -0.799 0.000 0.654 27 V HN 0.619 nan 8.190 nan 0.000 0.451 28 E N -0.137 119.921 120.200 -0.236 0.000 2.085 28 E HA -0.255 4.095 4.350 0.001 0.000 0.194 28 E C 2.233 178.779 176.600 -0.091 0.000 0.994 28 E CA 1.661 57.995 56.400 -0.111 0.000 0.801 28 E CB -0.086 29.557 29.700 -0.096 0.000 0.743 28 E HN 0.692 nan 8.360 nan 0.000 0.453 29 E N -0.257 119.873 120.200 -0.117 0.000 2.190 29 E HA -0.023 4.328 4.350 0.001 0.000 0.191 29 E C 1.364 177.915 176.600 -0.081 0.000 0.978 29 E CA 0.569 56.920 56.400 -0.081 0.000 0.839 29 E CB 0.393 30.052 29.700 -0.069 0.000 0.787 29 E HN -0.054 nan 8.360 nan 0.000 0.473 30 K N -0.525 119.797 120.400 -0.131 0.000 2.402 30 K HA 0.334 4.654 4.320 0.001 0.000 0.204 30 K C 0.743 177.240 176.600 -0.171 0.000 1.056 30 K CA 0.513 56.731 56.287 -0.116 0.000 1.069 30 K CB 1.279 33.717 32.500 -0.103 0.000 0.888 30 K HN 0.082 nan 8.250 nan 0.000 0.546 31 A N 1.702 124.354 122.820 -0.281 0.000 5.251 31 A HA -0.302 4.019 4.320 0.001 0.000 0.334 31 A C 0.391 177.532 177.584 -0.738 0.000 1.764 31 A CA 1.892 53.630 52.037 -0.498 0.000 0.708 31 A CB -1.621 17.314 19.000 -0.108 0.000 1.420 31 A HN 0.252 nan 8.150 nan 0.000 0.394 32 F N 0.930 120.808 119.950 -0.119 0.000 2.855 32 F HA 0.489 5.017 4.527 0.001 0.000 0.317 32 F C 1.196 176.971 175.800 -0.042 0.000 1.169 32 F CA 0.400 58.327 58.000 -0.121 0.000 1.299 32 F CB 0.632 39.497 39.000 -0.224 0.000 0.962 32 F HN 0.448 nan 8.300 nan 0.000 0.506 33 S N 1.800 117.541 115.700 0.068 0.000 2.558 33 S HA 0.027 4.497 4.470 0.001 0.000 0.288 33 S C -1.146 173.491 174.600 0.062 0.000 1.318 33 S CA -0.886 57.349 58.200 0.058 0.000 1.056 33 S CB 0.893 64.106 63.200 0.021 0.000 0.853 33 S HN 0.041 nan 8.310 nan 0.000 0.505 34 P HA -0.174 nan 4.420 nan 0.000 0.216 34 P C 1.357 178.693 177.300 0.060 0.000 1.150 34 P CA 1.145 64.279 63.100 0.056 0.000 0.843 34 P CB -0.063 31.663 31.700 0.042 0.000 0.787 35 E N -0.121 120.109 120.200 0.050 0.000 2.409 35 E HA -0.083 4.267 4.350 0.001 0.000 0.198 35 E C 1.657 178.304 176.600 0.078 0.000 1.024 35 E CA 0.822 57.255 56.400 0.053 0.000 0.861 35 E CB -1.180 28.543 29.700 0.038 0.000 0.788 35 E HN 0.101 nan 8.360 nan 0.000 0.521 36 V N 1.550 121.513 119.914 0.081 0.000 2.594 36 V HA -0.213 3.907 4.120 0.001 0.000 0.253 36 V C 2.396 178.631 176.094 0.235 0.000 1.069 36 V CA 1.317 63.694 62.300 0.128 0.000 1.082 36 V CB -0.438 31.410 31.823 0.041 0.000 0.680 36 V HN 0.252 nan 8.190 nan 0.000 0.469 37 I N 0.061 120.736 120.570 0.174 0.000 2.193 37 I HA -0.110 4.060 4.170 0.001 0.000 0.240 37 I C -0.125 176.099 176.117 0.179 0.000 1.084 37 I CA 1.382 62.790 61.300 0.181 0.000 1.365 37 I CB -1.510 36.555 38.000 0.108 0.000 1.064 37 I HN 0.346 nan 8.210 nan 0.000 0.410 38 P HA -0.199 nan 4.420 nan 0.000 0.218 38 P C 1.685 179.038 177.300 0.088 0.000 1.148 38 P CA 1.425 64.575 63.100 0.084 0.000 0.822 38 P CB -0.018 31.717 31.700 0.058 0.000 0.784 39 M N -1.667 118.016 119.600 0.138 0.000 2.156 39 M HA -0.052 4.429 4.480 0.001 0.000 0.264 39 M C 1.862 178.255 176.300 0.156 0.000 1.067 39 M CA 1.578 56.968 55.300 0.150 0.000 1.131 39 M CB -1.310 31.409 32.600 0.198 0.000 1.368 39 M HN -0.170 nan 8.290 nan 0.000 0.416 40 F N -0.351 119.633 119.950 0.057 0.000 2.102 40 F HA -0.162 4.366 4.527 0.001 0.000 0.298 40 F C 2.522 178.180 175.800 -0.237 0.000 1.105 40 F CA 2.001 59.855 58.000 -0.242 0.000 1.239 40 F CB -1.000 37.788 39.000 -0.353 0.000 0.991 40 F HN 0.265 nan 8.300 nan 0.000 0.474 41 S N -0.044 115.586 115.700 -0.117 0.000 2.383 41 S HA -0.176 4.295 4.470 0.001 0.000 0.229 41 S C 2.216 176.668 174.600 -0.247 0.000 1.030 41 S CA 1.286 59.361 58.200 -0.207 0.000 1.002 41 S CB -0.783 62.405 63.200 -0.019 0.000 0.829 41 S HN 0.543 nan 8.310 nan 0.000 0.467 42 A N 1.026 123.752 122.820 -0.156 0.000 1.930 42 A HA 0.230 4.551 4.320 0.001 0.000 0.215 42 A C 2.110 179.591 177.584 -0.171 0.000 1.176 42 A CA 0.896 52.857 52.037 -0.127 0.000 0.632 42 A CB -0.623 18.343 19.000 -0.057 0.000 0.819 42 A HN 0.556 nan 8.150 nan 0.000 0.445 43 L N 0.669 121.768 121.223 -0.206 0.000 2.362 43 L HA -0.089 4.252 4.340 0.001 0.000 0.219 43 L C 1.912 178.581 176.870 -0.334 0.000 1.134 43 L CA 1.282 55.995 54.840 -0.211 0.000 0.807 43 L CB -0.190 41.785 42.059 -0.140 0.000 0.927 43 L HN 0.549 nan 8.230 nan 0.000 0.447 44 S N -2.247 113.153 115.700 -0.501 0.000 2.574 44 S HA 0.055 4.525 4.470 0.001 0.000 0.242 44 S C 0.463 174.862 174.600 -0.335 0.000 0.982 44 S CA -0.781 57.105 58.200 -0.523 0.000 0.977 44 S CB -0.660 61.993 63.200 -0.912 0.000 0.814 44 S HN 0.318 nan 8.310 nan 0.000 0.464 45 C N 2.459 121.613 119.300 -0.243 0.000 2.633 45 C HA 0.507 4.968 4.460 0.001 0.000 0.415 45 C C 1.923 176.829 174.990 -0.140 0.000 1.393 45 C CA 1.335 60.254 59.018 -0.166 0.000 1.700 45 C CB -1.487 26.179 27.740 -0.124 0.000 2.541 45 C HN 1.332 nan 8.230 nan 0.000 0.603 46 G N 4.446 113.175 108.800 -0.117 0.000 2.148 46 G HA2 -0.006 3.954 3.960 0.001 0.000 0.254 46 G HA3 -0.006 3.954 3.960 0.001 0.000 0.254 46 G C 0.294 175.139 174.900 -0.091 0.000 0.981 46 G CA 0.349 45.395 45.100 -0.091 0.000 0.670 46 G HN 1.853 nan 8.290 nan 0.000 0.528 47 A N 0.492 123.239 122.820 -0.121 0.000 2.462 47 A HA 0.667 4.987 4.320 0.001 0.000 0.243 47 A C 1.082 178.639 177.584 -0.045 0.000 1.076 47 A CA 1.132 53.107 52.037 -0.104 0.000 0.773 47 A CB 0.204 19.102 19.000 -0.171 0.000 1.010 47 A HN 1.802 nan 8.150 nan 0.000 0.493 48 T N 0.372 114.930 114.554 0.007 0.000 2.882 48 T HA 0.426 4.777 4.350 0.001 0.000 0.287 48 T C -1.937 172.803 174.700 0.067 0.000 1.014 48 T CA -1.466 60.663 62.100 0.049 0.000 1.049 48 T CB 0.836 69.764 68.868 0.099 0.000 1.001 48 T HN 0.318 nan 8.240 nan 0.000 0.525 49 P HA -0.176 nan 4.420 nan 0.000 0.216 49 P C 1.707 179.104 177.300 0.163 0.000 1.150 49 P CA 1.171 64.381 63.100 0.183 0.000 0.843 49 P CB 0.032 31.732 31.700 0.000 0.000 0.787 50 Q N -0.164 119.692 119.800 0.094 0.000 2.050 50 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 50 Q C 1.543 177.596 176.000 0.089 0.000 0.980 50 Q CA 1.796 57.650 55.803 0.086 0.000 0.840 50 Q CB -0.512 28.263 28.738 0.062 0.000 0.898 50 Q HN 0.161 nan 8.270 nan 0.000 0.424 51 D N 0.676 121.120 120.400 0.074 0.000 2.123 51 D HA -0.178 4.462 4.640 0.001 0.000 0.196 51 D C 2.105 178.412 176.300 0.011 0.000 0.992 51 D CA 1.104 55.124 54.000 0.033 0.000 0.833 51 D CB -0.302 40.493 40.800 -0.008 0.000 0.954 51 D HN 0.317 nan 8.370 nan 0.000 0.455 52 L N 0.897 122.132 121.223 0.021 0.000 2.012 52 L HA -0.203 4.137 4.340 0.001 0.000 0.210 52 L C 2.169 179.085 176.870 0.077 0.000 1.073 52 L CA 1.044 55.885 54.840 0.002 0.000 0.748 52 L CB -0.494 41.539 42.059 -0.044 0.000 0.891 52 L HN 0.008 nan 8.230 nan 0.000 0.431 53 N N -0.688 118.107 118.700 0.159 0.000 2.166 53 N HA -0.146 4.595 4.740 0.001 0.000 0.186 53 N C 1.833 177.419 175.510 0.126 0.000 1.019 53 N CA 1.781 54.930 53.050 0.164 0.000 0.856 53 N CB -0.503 38.089 38.487 0.176 0.000 0.993 53 N HN 0.304 nan 8.380 nan 0.000 0.426 54 T N 1.799 116.415 114.554 0.103 0.000 2.684 54 T HA -0.085 4.265 4.350 0.001 0.000 0.267 54 T C 2.099 176.879 174.700 0.133 0.000 1.036 54 T CA 1.184 63.345 62.100 0.101 0.000 1.148 54 T CB -0.116 68.798 68.868 0.077 0.000 0.863 54 T HN 0.226 nan 8.240 nan 0.000 0.436 55 M N 0.325 119.989 119.600 0.107 0.000 2.086 55 M HA -0.000 4.480 4.480 0.001 0.000 0.261 55 M C 2.260 178.772 176.300 0.353 0.000 1.067 55 M CA 1.552 56.943 55.300 0.152 0.000 1.116 55 M CB -0.609 31.885 32.600 -0.177 0.000 1.348 55 M HN 0.182 nan 8.290 nan 0.000 0.407 56 L N 0.111 121.482 121.223 0.247 0.000 1.994 56 L HA -0.236 4.104 4.340 0.001 0.000 0.208 56 L C 2.067 179.082 176.870 0.240 0.000 1.071 56 L CA 1.070 56.072 54.840 0.269 0.000 0.745 56 L CB -1.012 41.136 42.059 0.147 0.000 0.892 56 L HN 0.361 nan 8.230 nan 0.000 0.431 57 N N -0.372 118.437 118.700 0.182 0.000 2.453 57 N HA -0.119 4.622 4.740 0.001 0.000 0.183 57 N C 1.755 177.349 175.510 0.140 0.000 1.041 57 N CA 1.655 54.791 53.050 0.144 0.000 0.900 57 N CB -0.408 38.148 38.487 0.116 0.000 0.961 57 N HN 0.482 nan 8.380 nan 0.000 0.443 58 T N -2.484 112.176 114.554 0.176 0.000 3.113 58 T HA 0.115 4.466 4.350 0.001 0.000 0.256 58 T C 0.872 175.641 174.700 0.116 0.000 1.131 58 T CA -0.128 62.059 62.100 0.145 0.000 1.074 58 T CB -0.223 68.746 68.868 0.168 0.000 0.944 58 T HN -0.212 nan 8.240 nan 0.000 0.516 59 V N 2.085 122.084 119.914 0.141 0.000 2.521 59 V HA 0.474 4.594 4.120 0.001 0.000 0.286 59 V C 1.699 177.839 176.094 0.077 0.000 1.034 59 V CA 0.259 62.609 62.300 0.083 0.000 1.045 59 V CB 0.810 32.707 31.823 0.123 0.000 0.974 59 V HN 0.524 nan 8.190 nan 0.000 0.480 60 G N 3.515 112.339 108.800 0.041 0.000 2.497 60 G HA2 0.268 4.228 3.960 0.001 0.000 0.210 60 G HA3 0.268 4.228 3.960 0.001 0.000 0.210 60 G C 0.821 175.730 174.900 0.015 0.000 1.177 60 G CA 0.612 45.728 45.100 0.026 0.000 0.822 60 G HN 0.889 nan 8.290 nan 0.000 0.550 61 G N -1.374 107.415 108.800 -0.019 0.000 2.531 61 G HA2 0.374 4.334 3.960 0.001 0.000 0.253 61 G HA3 0.374 4.334 3.960 0.001 0.000 0.253 61 G C 0.239 175.140 174.900 0.002 0.000 1.439 61 G CA 0.020 45.052 45.100 -0.113 0.000 1.056 61 G HN 0.459 nan 8.290 nan 0.000 0.555 62 H N -0.811 118.328 119.070 0.115 0.000 2.655 62 H HA -0.120 4.436 4.556 0.001 0.000 0.313 62 H C 1.548 176.976 175.328 0.167 0.000 1.141 62 H CA 0.917 57.092 56.048 0.211 0.000 1.138 62 H CB -0.958 29.016 29.762 0.354 0.000 1.446 62 H HN 0.400 nan 8.280 nan 0.000 0.415 63 Q N -0.209 119.689 119.800 0.163 0.000 2.230 63 Q HA 0.079 4.419 4.340 0.001 0.000 0.202 63 Q C 2.477 178.545 176.000 0.113 0.000 0.963 63 Q CA 1.123 57.000 55.803 0.122 0.000 0.866 63 Q CB -0.021 28.761 28.738 0.074 0.000 0.931 63 Q HN 0.673 nan 8.270 nan 0.000 0.452 64 A N 1.230 124.128 122.820 0.129 0.000 1.865 64 A HA -0.159 4.162 4.320 0.001 0.000 0.217 64 A C 2.337 179.976 177.584 0.091 0.000 1.191 64 A CA 2.161 54.266 52.037 0.114 0.000 0.623 64 A CB -0.823 18.261 19.000 0.141 0.000 0.826 64 A HN 0.366 nan 8.150 nan 0.000 0.444 65 A N -1.070 121.817 122.820 0.111 0.000 1.883 65 A HA -0.159 4.161 4.320 0.001 0.000 0.217 65 A C 2.147 179.699 177.584 -0.055 0.000 1.186 65 A CA 2.183 54.153 52.037 -0.112 0.000 0.624 65 A CB -0.522 18.240 19.000 -0.398 0.000 0.822 65 A HN 0.427 nan 8.150 nan 0.000 0.444 66 M N -1.015 118.626 119.600 0.068 0.000 2.202 66 M HA -0.152 4.328 4.480 0.001 0.000 0.262 66 M C 2.162 178.487 176.300 0.042 0.000 1.063 66 M CA 1.776 57.120 55.300 0.074 0.000 1.097 66 M CB -1.240 31.432 32.600 0.119 0.000 1.382 66 M HN 0.578 nan 8.290 nan 0.000 0.413 67 Q N 0.046 119.869 119.800 0.039 0.000 2.083 67 Q HA 0.041 4.381 4.340 0.001 0.000 0.198 67 Q C 2.035 178.039 176.000 0.007 0.000 0.969 67 Q CA 1.437 57.258 55.803 0.030 0.000 0.838 67 Q CB -0.175 28.583 28.738 0.034 0.000 0.900 67 Q HN 0.462 nan 8.270 nan 0.000 0.436 68 M N -0.630 118.961 119.600 -0.014 0.000 2.108 68 M HA -0.188 4.292 4.480 0.001 0.000 0.261 68 M C 1.844 178.117 176.300 -0.045 0.000 1.066 68 M CA 1.180 56.458 55.300 -0.038 0.000 1.107 68 M CB -0.306 32.250 32.600 -0.074 0.000 1.356 68 M HN 0.317 nan 8.290 nan 0.000 0.406 69 L N 1.210 122.401 121.223 -0.054 0.000 2.046 69 L HA -0.189 4.151 4.340 0.001 0.000 0.208 69 L C 2.740 179.615 176.870 0.007 0.000 1.077 69 L CA 2.606 57.420 54.840 -0.043 0.000 0.747 69 L CB -1.027 41.002 42.059 -0.050 0.000 0.896 69 L HN 0.217 nan 8.230 nan 0.000 0.432 70 K N -0.507 119.909 120.400 0.026 0.000 2.097 70 K HA -0.191 4.129 4.320 0.001 0.000 0.206 70 K C 1.988 178.606 176.600 0.031 0.000 1.049 70 K CA 1.826 58.144 56.287 0.050 0.000 0.933 70 K CB -0.988 31.543 32.500 0.053 0.000 0.717 70 K HN 0.658 nan 8.250 nan 0.000 0.442 71 E N -0.211 119.994 120.200 0.008 0.000 2.051 71 E HA -0.120 4.231 4.350 0.001 0.000 0.192 71 E C 2.419 179.006 176.600 -0.022 0.000 0.991 71 E CA 1.677 58.073 56.400 -0.007 0.000 0.799 71 E CB -0.214 29.478 29.700 -0.013 0.000 0.748 71 E HN 0.581 nan 8.360 nan 0.000 0.449 72 T N 1.440 115.979 114.554 -0.025 0.000 2.665 72 T HA -0.183 4.168 4.350 0.001 0.000 0.268 72 T C 1.965 176.639 174.700 -0.045 0.000 1.035 72 T CA 1.142 63.218 62.100 -0.040 0.000 1.151 72 T CB -0.271 68.576 68.868 -0.035 0.000 0.862 72 T HN 0.112 nan 8.240 nan 0.000 0.438 73 I N 1.470 122.055 120.570 0.025 0.000 2.208 73 I HA -0.222 3.948 4.170 0.001 0.000 0.245 73 I C 2.393 178.493 176.117 -0.028 0.000 1.097 73 I CA 1.036 62.395 61.300 0.098 0.000 1.363 73 I CB -0.375 37.779 38.000 0.257 0.000 1.051 73 I HN 0.179 nan 8.210 nan 0.000 0.413 74 N N 0.689 119.375 118.700 -0.022 0.000 2.166 74 N HA -0.178 4.563 4.740 0.001 0.000 0.186 74 N C 1.712 177.153 175.510 -0.116 0.000 1.019 74 N CA 1.215 54.234 53.050 -0.052 0.000 0.856 74 N CB -0.258 38.217 38.487 -0.020 0.000 0.993 74 N HN 0.445 nan 8.380 nan 0.000 0.426 75 E N 0.664 120.789 120.200 -0.125 0.000 2.031 75 E HA -0.145 4.205 4.350 0.001 0.000 0.193 75 E C 1.616 178.064 176.600 -0.254 0.000 0.994 75 E CA 0.879 57.192 56.400 -0.145 0.000 0.800 75 E CB 0.022 29.652 29.700 -0.115 0.000 0.752 75 E HN 0.290 nan 8.360 nan 0.000 0.447 76 E N 0.371 120.317 120.200 -0.424 0.000 2.110 76 E HA -0.176 4.175 4.350 0.001 0.000 0.193 76 E C 2.002 178.015 176.600 -0.978 0.000 0.988 76 E CA 1.026 56.931 56.400 -0.824 0.000 0.804 76 E CB -0.263 28.604 29.700 -1.389 0.000 0.745 76 E HN 0.259 nan 8.360 nan 0.000 0.458 77 A N 1.471 123.821 122.820 -0.784 0.000 1.898 77 A HA -0.060 4.260 4.320 0.001 0.000 0.216 77 A C 2.436 179.971 177.584 -0.082 0.000 1.181 77 A CA 2.024 53.823 52.037 -0.397 0.000 0.620 77 A CB -0.584 18.345 19.000 -0.119 0.000 0.819 77 A HN 0.269 nan 8.150 nan 0.000 0.442 78 A N -0.267 122.493 122.820 -0.098 0.000 1.902 78 A HA -0.155 4.166 4.320 0.001 0.000 0.217 78 A C 1.969 179.550 177.584 -0.005 0.000 1.181 78 A CA 2.166 54.188 52.037 -0.026 0.000 0.623 78 A CB -0.496 18.479 19.000 -0.042 0.000 0.818 78 A HN 0.535 nan 8.150 nan 0.000 0.443 79 E N -0.558 119.610 120.200 -0.053 0.000 2.110 79 E HA -0.205 4.145 4.350 0.001 0.000 0.193 79 E C 1.796 178.442 176.600 0.076 0.000 0.988 79 E CA 1.409 57.797 56.400 -0.020 0.000 0.804 79 E CB -0.423 29.237 29.700 -0.066 0.000 0.745 79 E HN 0.733 nan 8.360 nan 0.000 0.458 80 W N 1.248 122.514 121.300 -0.056 0.000 2.355 80 W HA -0.173 4.488 4.660 0.001 0.000 0.309 80 W C 0.973 177.588 176.519 0.159 0.000 1.206 80 W CA 1.848 59.261 57.345 0.112 0.000 1.284 80 W CB -0.364 29.187 29.460 0.152 0.000 1.145 80 W HN 0.088 nan 8.180 nan 0.000 0.502 81 D N -0.006 120.546 120.400 0.253 0.000 2.144 81 D HA -0.199 4.442 4.640 0.001 0.000 0.199 81 D C 2.219 178.530 176.300 0.019 0.000 0.984 81 D CA 1.437 55.521 54.000 0.140 0.000 0.834 81 D CB -0.480 40.403 40.800 0.139 0.000 0.955 81 D HN 0.217 nan 8.370 nan 0.000 0.465 82 R N 0.284 120.785 120.500 0.002 0.000 2.091 82 R HA -0.052 4.288 4.340 0.001 0.000 0.238 82 R C 2.036 178.273 176.300 -0.105 0.000 1.136 82 R CA 0.835 56.910 56.100 -0.041 0.000 0.959 82 R CB -0.157 30.122 30.300 -0.035 0.000 0.856 82 R HN 0.202 nan 8.270 nan 0.000 0.437 83 L N -0.580 120.549 121.223 -0.157 0.000 2.591 83 L HA 0.050 4.390 4.340 0.001 0.000 0.228 83 L C -0.048 176.434 176.870 -0.647 0.000 1.133 83 L CA 0.315 54.953 54.840 -0.338 0.000 0.880 83 L CB 0.133 41.990 42.059 -0.337 0.000 1.033 83 L HN 0.205 nan 8.230 nan 0.000 0.450 84 H N -1.005 117.847 119.070 -0.363 0.000 2.488 84 H HA 0.278 4.834 4.556 0.001 0.000 0.237 84 H C -2.488 172.739 175.328 -0.169 0.000 1.395 84 H CA -1.560 54.283 56.048 -0.342 0.000 1.491 84 H CB 0.439 29.843 29.762 -0.597 0.000 1.567 84 H HN -0.066 nan 8.280 nan 0.000 0.508 85 P HA 0.090 nan 4.420 nan 0.000 0.282 85 P C 0.447 177.747 177.300 0.000 0.000 1.249 85 P CA -0.740 62.347 63.100 -0.022 0.000 0.806 85 P CB 1.266 32.940 31.700 -0.043 0.000 0.984 95 Q N 1.164 120.985 119.800 0.035 0.000 2.296 95 Q HA 0.621 4.962 4.340 0.001 0.000 0.257 95 Q C 0.738 176.759 176.000 0.036 0.000 0.942 95 Q CA -0.607 55.221 55.803 0.042 0.000 0.939 95 Q CB 0.880 29.642 28.738 0.040 0.000 1.198 95 Q HN 0.476 nan 8.270 nan 0.000 0.429 96 M N 3.879 123.497 119.600 0.029 0.000 2.249 96 M HA 0.127 4.608 4.480 0.001 0.000 0.340 96 M C -0.176 176.157 176.300 0.055 0.000 1.166 96 M CA -0.021 55.279 55.300 -0.000 0.000 1.115 96 M CB 0.528 33.056 32.600 -0.118 0.000 1.606 96 M HN 0.765 nan 8.290 nan 0.000 0.448 97 R N 4.090 124.640 120.500 0.083 0.000 2.438 97 R HA 0.174 4.515 4.340 0.001 0.000 0.287 97 R C -0.834 175.664 176.300 0.330 0.000 1.077 97 R CA -0.170 56.027 56.100 0.161 0.000 1.034 97 R CB 0.636 31.022 30.300 0.142 0.000 0.993 97 R HN 0.757 nan 8.270 nan 0.000 0.459 98 E N 4.236 124.583 120.200 0.244 0.000 2.250 98 E HA 0.303 4.654 4.350 0.001 0.000 0.269 98 E C -2.291 174.360 176.600 0.083 0.000 1.018 98 E CA -2.182 54.319 56.400 0.169 0.000 0.873 98 E CB 1.204 30.960 29.700 0.094 0.000 1.134 98 E HN 0.527 nan 8.360 nan 0.000 0.403 99 P HA 0.173 nan 4.420 nan 0.000 0.286 99 P C -0.702 176.553 177.300 -0.075 0.000 1.269 99 P CA -0.450 62.317 63.100 -0.554 0.000 0.787 99 P CB 0.670 31.605 31.700 -1.274 0.000 0.920 100 R N 1.599 122.099 120.500 -0.000 0.000 2.652 100 R HA 0.283 4.623 4.340 0.001 0.000 0.271 100 R C 2.020 178.328 176.300 0.013 0.000 1.129 100 R CA -0.165 56.009 56.100 0.123 0.000 1.200 100 R CB -0.978 29.384 30.300 0.104 0.000 1.146 100 R HN 0.609 nan 8.270 nan 0.000 0.581 101 G N -0.070 108.823 108.800 0.155 0.000 2.418 101 G HA2 -0.276 3.685 3.960 0.001 0.000 0.217 101 G HA3 -0.276 3.685 3.960 0.001 0.000 0.217 101 G C 1.193 176.096 174.900 0.005 0.000 1.158 101 G CA 1.193 46.349 45.100 0.093 0.000 0.771 101 G HN 0.593 nan 8.290 nan 0.000 0.545 102 S N 0.116 115.815 115.700 -0.002 0.000 2.522 102 S HA 0.010 4.480 4.470 0.001 0.000 0.227 102 S C 1.564 176.112 174.600 -0.088 0.000 0.986 102 S CA 1.175 59.355 58.200 -0.034 0.000 0.929 102 S CB 0.039 63.240 63.200 0.001 0.000 0.769 102 S HN 0.261 nan 8.310 nan 0.000 0.529 103 D N 2.049 122.386 120.400 -0.105 0.000 2.137 103 D HA 0.123 4.763 4.640 0.001 0.000 0.202 103 D C 1.862 178.007 176.300 -0.258 0.000 0.970 103 D CA 0.863 54.804 54.000 -0.098 0.000 0.837 103 D CB -0.261 40.500 40.800 -0.066 0.000 0.981 103 D HN 0.422 nan 8.370 nan 0.000 0.475 104 I N 1.243 121.534 120.570 -0.464 0.000 2.361 104 I HA -0.207 3.963 4.170 0.001 0.000 0.251 104 I C 2.139 177.772 176.117 -0.807 0.000 1.133 104 I CA 0.864 61.764 61.300 -0.667 0.000 1.413 104 I CB -0.098 37.309 38.000 -0.989 0.000 1.073 104 I HN -0.097 nan 8.210 nan 0.000 0.424 105 A N 0.248 122.620 122.820 -0.746 0.000 2.238 105 A HA 0.294 4.614 4.320 0.001 0.000 0.208 105 A C 1.849 179.034 177.584 -0.665 0.000 1.177 105 A CA 0.714 52.032 52.037 -1.199 0.000 0.804 105 A CB -0.664 18.036 19.000 -0.500 0.000 0.823 105 A HN 0.563 nan 8.150 nan 0.000 0.482 106 G N -1.755 106.829 108.800 -0.361 0.000 2.153 106 G HA2 -0.295 3.665 3.960 0.001 0.000 0.252 106 G HA3 -0.295 3.665 3.960 0.001 0.000 0.252 106 G C 0.855 175.716 174.900 -0.063 0.000 0.994 106 G CA 1.047 46.064 45.100 -0.138 0.000 0.698 106 G HN 0.427 nan 8.290 nan 0.000 0.521 107 T N -0.093 114.417 114.554 -0.073 0.000 2.976 107 T HA 0.130 4.481 4.350 0.001 0.000 0.257 107 T C 2.291 176.989 174.700 -0.004 0.000 1.051 107 T CA 2.262 64.348 62.100 -0.023 0.000 1.141 107 T CB -0.041 68.816 68.868 -0.018 0.000 0.881 107 T HN 0.993 nan 8.240 nan 0.000 0.461 108 T N -0.193 114.361 114.554 -0.001 0.000 3.200 108 T HA 0.363 4.714 4.350 0.001 0.000 0.284 108 T C 0.374 175.101 174.700 0.046 0.000 1.009 108 T CA -0.501 61.613 62.100 0.023 0.000 0.907 108 T CB 0.070 68.957 68.868 0.031 0.000 1.120 108 T HN 0.262 nan 8.240 nan 0.000 0.534 109 S N 1.111 116.839 115.700 0.047 0.000 2.600 109 S HA 0.747 5.217 4.470 0.001 0.000 0.300 109 S C -0.005 174.607 174.600 0.020 0.000 1.087 109 S CA -0.606 57.639 58.200 0.075 0.000 0.965 109 S CB 1.692 65.015 63.200 0.204 0.000 1.089 109 S HN 0.483 nan 8.310 nan 0.000 0.496 110 T N -0.428 114.114 114.554 -0.019 0.000 2.881 110 T HA 0.449 4.799 4.350 0.001 0.000 0.278 110 T C 1.036 175.701 174.700 -0.058 0.000 0.982 110 T CA -0.779 61.294 62.100 -0.045 0.000 0.989 110 T CB 0.689 69.514 68.868 -0.071 0.000 1.058 110 T HN 0.529 nan 8.240 nan 0.000 0.529 111 L N 0.523 121.702 121.223 -0.075 0.000 2.079 111 L HA -0.044 4.297 4.340 0.001 0.000 0.210 111 L C 2.816 179.605 176.870 -0.134 0.000 1.081 111 L CA 1.845 56.621 54.840 -0.108 0.000 0.752 111 L CB -1.150 40.805 42.059 -0.172 0.000 0.896 111 L HN 0.933 nan 8.230 nan 0.000 0.433 112 Q N -0.563 119.153 119.800 -0.140 0.000 2.084 112 Q HA -0.245 4.096 4.340 0.001 0.000 0.202 112 Q C 2.011 177.892 176.000 -0.199 0.000 0.978 112 Q CA 2.132 57.844 55.803 -0.151 0.000 0.844 112 Q CB -0.029 28.630 28.738 -0.133 0.000 0.898 112 Q HN 0.692 nan 8.270 nan 0.000 0.426 113 E N 0.094 120.143 120.200 -0.252 0.000 2.047 113 E HA -0.220 4.130 4.350 0.001 0.000 0.191 113 E C 2.156 178.508 176.600 -0.413 0.000 0.987 113 E CA 1.188 57.294 56.400 -0.491 0.000 0.799 113 E CB -0.064 29.299 29.700 -0.562 0.000 0.752 113 E HN 0.432 nan 8.360 nan 0.000 0.449 114 Q N 0.524 120.274 119.800 -0.084 0.000 2.112 114 Q HA -0.181 4.159 4.340 0.001 0.000 0.206 114 Q C 2.280 178.327 176.000 0.077 0.000 0.987 114 Q CA 1.312 57.196 55.803 0.134 0.000 0.858 114 Q CB -0.203 28.593 28.738 0.096 0.000 0.905 114 Q HN 0.353 nan 8.270 nan 0.000 0.420 115 I N 0.253 120.814 120.570 -0.015 0.000 2.394 115 I HA -0.189 3.981 4.170 0.001 0.000 0.251 115 I C 2.294 178.405 176.117 -0.010 0.000 1.136 115 I CA 0.964 62.265 61.300 0.001 0.000 1.425 115 I CB -0.606 37.376 38.000 -0.029 0.000 1.079 115 I HN 0.296 nan 8.210 nan 0.000 0.425 116 G N 0.591 109.323 108.800 -0.113 0.000 2.433 116 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 116 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 116 G C 1.355 176.231 174.900 -0.041 0.000 1.186 116 G CA 0.313 45.322 45.100 -0.151 0.000 0.779 116 G HN 0.290 nan 8.290 nan 0.000 0.543 117 W N 0.687 121.979 121.300 -0.013 0.000 2.355 117 W HA 0.057 4.718 4.660 0.001 0.000 0.309 117 W C 2.789 179.322 176.519 0.024 0.000 1.206 117 W CA 0.862 58.196 57.345 -0.018 0.000 1.284 117 W CB -0.819 28.606 29.460 -0.058 0.000 1.145 117 W HN 0.235 nan 8.180 nan 0.000 0.502 118 M N -0.306 119.438 119.600 0.239 0.000 2.296 118 M HA -0.102 4.379 4.480 0.001 0.000 0.265 118 M C 1.575 177.944 176.300 0.115 0.000 1.064 118 M CA 2.058 57.443 55.300 0.141 0.000 1.109 118 M CB -0.595 32.063 32.600 0.096 0.000 1.396 118 M HN -0.094 nan 8.290 nan 0.000 0.430 119 T N -3.982 110.642 114.554 0.117 0.000 3.129 119 T HA 0.125 4.476 4.350 0.001 0.000 0.267 119 T C 0.373 175.133 174.700 0.100 0.000 1.018 119 T CA -0.469 61.681 62.100 0.083 0.000 0.903 119 T CB -0.304 68.595 68.868 0.051 0.000 1.067 119 T HN 0.303 nan 8.240 nan 0.000 0.549 120 H N 1.994 121.096 119.070 0.053 0.000 2.671 120 H HA 0.369 4.925 4.556 0.001 0.000 0.372 120 H C -0.641 174.716 175.328 0.048 0.000 1.227 120 H CA 0.137 56.216 56.048 0.052 0.000 1.426 120 H CB 0.937 30.753 29.762 0.090 0.000 1.480 120 H HN 0.275 nan 8.280 nan 0.000 0.611 121 N N 3.390 121.770 118.700 -0.532 0.000 2.524 121 N HA 0.268 5.009 4.740 0.001 0.000 0.261 121 N C -2.716 172.669 175.510 -0.210 0.000 0.998 121 N CA -1.302 51.594 53.050 -0.257 0.000 0.915 121 N CB 1.128 39.495 38.487 -0.200 0.000 1.187 121 N HN 0.347 nan 8.380 nan 0.000 0.507 122 P HA 0.436 nan 4.420 nan 0.000 0.279 122 P C -2.777 174.645 177.300 0.204 0.000 1.252 122 P CA -1.431 61.725 63.100 0.094 0.000 0.811 122 P CB 0.276 32.035 31.700 0.097 0.000 1.035 123 P HA 0.248 nan 4.420 nan 0.000 0.274 123 P C -0.496 176.893 177.300 0.150 0.000 1.231 123 P CA 0.127 63.327 63.100 0.167 0.000 0.790 123 P CB 0.447 32.206 31.700 0.098 0.000 0.951 124 I N 3.408 124.069 120.570 0.152 0.000 2.371 124 I HA 0.219 4.389 4.170 0.001 0.000 0.282 124 I C -2.108 174.012 176.117 0.005 0.000 1.031 124 I CA -2.400 58.932 61.300 0.054 0.000 1.180 124 I CB 1.753 39.740 38.000 -0.023 0.000 1.336 124 I HN 0.086 nan 8.210 nan 0.000 0.467 125 P HA 0.016 nan 4.420 nan 0.000 0.230 125 P C 1.348 178.561 177.300 -0.145 0.000 1.791 125 P CA -0.137 62.932 63.100 -0.051 0.000 1.020 125 P CB -0.119 31.556 31.700 -0.041 0.000 1.977 126 V N -0.195 119.615 119.914 -0.173 0.000 2.469 126 V HA -0.185 3.935 4.120 0.001 0.000 0.251 126 V C 2.217 178.169 176.094 -0.236 0.000 1.064 126 V CA 2.299 64.416 62.300 -0.305 0.000 1.066 126 V CB -1.999 29.654 31.823 -0.283 0.000 0.667 126 V HN 0.328 nan 8.190 nan 0.000 0.461 127 G N -0.065 108.665 108.800 -0.116 0.000 2.421 127 G HA2 -0.181 3.780 3.960 0.001 0.000 0.216 127 G HA3 -0.181 3.780 3.960 0.001 0.000 0.216 127 G C 1.515 176.341 174.900 -0.125 0.000 1.171 127 G CA 0.850 45.903 45.100 -0.078 0.000 0.775 127 G HN 0.534 nan 8.290 nan 0.000 0.543 128 E N 0.355 120.473 120.200 -0.136 0.000 2.152 128 E HA 0.012 4.362 4.350 0.001 0.000 0.192 128 E C 2.601 179.082 176.600 -0.198 0.000 0.983 128 E CA 0.265 56.584 56.400 -0.136 0.000 0.818 128 E CB -0.106 29.539 29.700 -0.091 0.000 0.758 128 E HN 0.522 nan 8.360 nan 0.000 0.467 129 I N 0.337 120.728 120.570 -0.298 0.000 2.202 129 I HA -0.285 3.886 4.170 0.001 0.000 0.242 129 I C 2.457 178.097 176.117 -0.796 0.000 1.091 129 I CA 1.008 62.008 61.300 -0.501 0.000 1.368 129 I CB -0.329 37.276 38.000 -0.659 0.000 1.058 129 I HN 0.042 nan 8.210 nan 0.000 0.410 130 Y N 2.054 121.834 120.300 -0.867 0.000 2.181 130 Y HA -0.294 4.256 4.550 0.001 0.000 0.288 130 Y C 2.533 178.221 175.900 -0.354 0.000 1.146 130 Y CA 1.667 59.303 58.100 -0.774 0.000 1.164 130 Y CB -0.493 37.678 38.460 -0.481 0.000 0.982 130 Y HN 0.072 nan 8.280 nan 0.000 0.515 131 K N 0.168 120.415 120.400 -0.254 0.000 2.147 131 K HA -0.219 4.102 4.320 0.001 0.000 0.205 131 K C 2.456 179.012 176.600 -0.073 0.000 1.049 131 K CA 1.465 57.651 56.287 -0.169 0.000 0.936 131 K CB -0.233 32.190 32.500 -0.129 0.000 0.722 131 K HN 0.236 nan 8.250 nan 0.000 0.446 132 R N -0.474 119.975 120.500 -0.086 0.000 2.081 132 R HA -0.146 4.195 4.340 0.001 0.000 0.235 132 R C 1.745 178.159 176.300 0.189 0.000 1.131 132 R CA 1.868 57.991 56.100 0.039 0.000 0.960 132 R CB -0.205 30.125 30.300 0.049 0.000 0.856 132 R HN 0.315 nan 8.270 nan 0.000 0.436 133 W N 0.661 121.963 121.300 0.003 0.000 2.358 133 W HA -0.072 4.588 4.660 0.001 0.000 0.303 133 W C 1.976 178.465 176.519 -0.051 0.000 1.208 133 W CA 0.402 57.753 57.345 0.011 0.000 1.274 133 W CB -0.909 28.602 29.460 0.086 0.000 1.138 133 W HN 0.123 nan 8.180 nan 0.000 0.515 134 I N -0.083 120.538 120.570 0.085 0.000 2.226 134 I HA -0.309 3.862 4.170 0.001 0.000 0.245 134 I C 2.267 178.327 176.117 -0.096 0.000 1.100 134 I CA 1.355 62.600 61.300 -0.091 0.000 1.374 134 I CB -0.610 37.229 38.000 -0.267 0.000 1.057 134 I HN -0.169 nan 8.210 nan 0.000 0.413 135 I N 0.270 120.824 120.570 -0.027 0.000 2.394 135 I HA -0.267 3.904 4.170 0.001 0.000 0.251 135 I C 2.449 178.563 176.117 -0.006 0.000 1.136 135 I CA 1.160 62.450 61.300 -0.017 0.000 1.425 135 I CB -0.209 37.820 38.000 0.049 0.000 1.079 135 I HN 0.239 nan 8.210 nan 0.000 0.425 136 L N 0.496 121.739 121.223 0.033 0.000 1.989 136 L HA -0.180 4.160 4.340 0.001 0.000 0.211 136 L C 2.692 179.549 176.870 -0.022 0.000 1.071 136 L CA 1.856 56.710 54.840 0.024 0.000 0.749 136 L CB -1.086 41.008 42.059 0.059 0.000 0.890 136 L HN 0.307 nan 8.230 nan 0.000 0.431 137 G N -0.244 108.536 108.800 -0.032 0.000 2.418 137 G HA2 -0.227 3.733 3.960 0.001 0.000 0.217 137 G HA3 -0.227 3.733 3.960 0.001 0.000 0.217 137 G C 1.606 176.425 174.900 -0.134 0.000 1.158 137 G CA 0.578 45.632 45.100 -0.077 0.000 0.771 137 G HN 0.241 nan 8.290 nan 0.000 0.545 138 L N 0.422 121.562 121.223 -0.138 0.000 2.083 138 L HA -0.097 4.244 4.340 0.001 0.000 0.209 138 L C 2.742 179.534 176.870 -0.130 0.000 1.083 138 L CA 0.816 55.562 54.840 -0.157 0.000 0.752 138 L CB -0.423 41.554 42.059 -0.138 0.000 0.899 138 L HN 0.139 nan 8.230 nan 0.000 0.433 139 N N 0.406 119.058 118.700 -0.080 0.000 2.120 139 N HA -0.165 4.575 4.740 0.001 0.000 0.188 139 N C 1.751 177.212 175.510 -0.082 0.000 1.024 139 N CA 1.201 54.218 53.050 -0.056 0.000 0.852 139 N CB -0.128 38.344 38.487 -0.024 0.000 1.003 139 N HN 0.332 nan 8.380 nan 0.000 0.424 140 K N 0.675 121.016 120.400 -0.097 0.000 2.044 140 K HA -0.074 4.246 4.320 0.001 0.000 0.210 140 K C 2.117 178.618 176.600 -0.166 0.000 1.049 140 K CA 1.048 57.272 56.287 -0.105 0.000 0.927 140 K CB -0.240 32.200 32.500 -0.100 0.000 0.713 140 K HN 0.179 nan 8.250 nan 0.000 0.443 141 I N 0.687 121.082 120.570 -0.293 0.000 2.226 141 I HA -0.265 3.906 4.170 0.001 0.000 0.245 141 I C 2.258 178.085 176.117 -0.482 0.000 1.100 141 I CA 0.940 61.906 61.300 -0.557 0.000 1.374 141 I CB -0.285 37.145 38.000 -0.950 0.000 1.057 141 I HN -0.053 nan 8.210 nan 0.000 0.413 142 V N 0.744 120.497 119.914 -0.268 0.000 2.332 142 V HA -0.309 3.812 4.120 0.001 0.000 0.248 142 V C 2.648 178.732 176.094 -0.016 0.000 1.055 142 V CA 1.988 64.240 62.300 -0.079 0.000 1.038 142 V CB -0.716 31.103 31.823 -0.007 0.000 0.651 142 V HN 0.378 nan 8.190 nan 0.000 0.450 143 R N -0.685 119.793 120.500 -0.036 0.000 2.073 143 R HA -0.127 4.213 4.340 0.001 0.000 0.234 143 R C 2.386 178.702 176.300 0.027 0.000 1.134 143 R CA 1.836 57.932 56.100 -0.007 0.000 0.952 143 R CB -0.259 30.028 30.300 -0.021 0.000 0.850 143 R HN 0.391 nan 8.270 nan 0.000 0.433 144 M N -1.044 118.577 119.600 0.035 0.000 2.117 144 M HA -0.190 4.290 4.480 0.001 0.000 0.262 144 M C 1.179 177.629 176.300 0.251 0.000 1.065 144 M CA 1.465 56.839 55.300 0.123 0.000 1.114 144 M CB -0.057 32.630 32.600 0.146 0.000 1.361 144 M HN 0.190 nan 8.290 nan 0.000 0.408 145 Y N -0.270 120.004 120.300 -0.044 0.000 2.490 145 Y HA 0.176 4.726 4.550 0.001 0.000 0.281 145 Y C 1.335 177.241 175.900 0.010 0.000 1.174 145 Y CA -0.548 57.549 58.100 -0.006 0.000 1.295 145 Y CB -0.683 37.791 38.460 0.023 0.000 1.062 145 Y HN 0.007 nan 8.280 nan 0.000 0.522 146 S N 2.078 117.861 115.700 0.138 0.000 2.509 146 S HA 0.037 4.508 4.470 0.001 0.000 0.287 146 S C -1.294 173.326 174.600 0.033 0.000 1.248 146 S CA -1.094 57.146 58.200 0.067 0.000 1.089 146 S CB 0.632 63.850 63.200 0.030 0.000 0.900 146 S HN 0.128 nan 8.310 nan 0.000 0.496 147 P HA 0.095 nan 4.420 nan 0.000 0.222 147 P C -0.146 177.149 177.300 -0.007 0.000 1.153 147 P CA 0.713 63.814 63.100 0.002 0.000 0.798 147 P CB 0.130 31.834 31.700 0.007 0.000 0.796 148 T N -1.390 113.156 114.554 -0.013 0.000 2.893 148 T HA 0.383 4.733 4.350 0.001 0.000 0.291 148 T C -0.466 174.210 174.700 -0.040 0.000 1.028 148 T CA -0.594 61.492 62.100 -0.024 0.000 0.995 148 T CB 1.909 70.762 68.868 -0.026 0.000 1.051 148 T HN -0.207 nan 8.240 nan 0.000 0.470 149 S N 0.828 116.506 115.700 -0.038 0.000 2.580 149 S HA 0.209 4.680 4.470 0.001 0.000 0.274 149 S C 1.384 175.935 174.600 -0.083 0.000 1.329 149 S CA -0.662 57.507 58.200 -0.052 0.000 1.036 149 S CB 0.107 63.287 63.200 -0.033 0.000 0.919 149 S HN 0.630 nan 8.310 nan 0.000 0.515 150 I N 4.777 125.269 120.570 -0.130 0.000 2.567 150 I HA -0.071 4.099 4.170 0.001 0.000 0.257 150 I C 1.559 177.606 176.117 -0.116 0.000 1.184 150 I CA 1.417 62.585 61.300 -0.221 0.000 1.451 150 I CB -0.327 37.476 38.000 -0.327 0.000 1.089 150 I HN 0.781 nan 8.210 nan 0.000 0.441 151 L N -0.194 121.001 121.223 -0.047 0.000 2.291 151 L HA -0.086 4.254 4.340 0.001 0.000 0.214 151 L C 1.128 178.016 176.870 0.030 0.000 1.120 151 L CA 0.675 55.520 54.840 0.008 0.000 0.799 151 L CB -0.635 41.428 42.059 0.006 0.000 0.925 151 L HN 0.163 nan 8.230 nan 0.000 0.446 152 D N -0.103 120.305 120.400 0.013 0.000 2.328 152 D HA 0.140 4.781 4.640 0.001 0.000 0.221 152 D C 0.511 176.846 176.300 0.058 0.000 1.072 152 D CA 0.319 54.337 54.000 0.030 0.000 0.850 152 D CB 0.509 41.316 40.800 0.012 0.000 0.922 152 D HN 0.100 nan 8.370 nan 0.000 0.516 153 I N 2.773 123.393 120.570 0.085 0.000 2.291 153 I HA 0.191 4.362 4.170 0.001 0.000 0.290 153 I C 0.222 176.536 176.117 0.329 0.000 1.050 153 I CA -0.207 61.196 61.300 0.171 0.000 1.245 153 I CB 0.093 38.163 38.000 0.118 0.000 1.405 153 I HN -0.289 nan 8.210 nan 0.000 0.478 154 R N 4.916 125.573 120.500 0.262 0.000 2.628 154 R HA 0.359 4.700 4.340 0.001 0.000 0.288 154 R C -0.421 175.873 176.300 -0.010 0.000 0.980 154 R CA -0.916 55.274 56.100 0.149 0.000 0.891 154 R CB 1.955 32.288 30.300 0.055 0.000 1.188 154 R HN 0.534 nan 8.270 nan 0.000 0.450 155 Q N 1.331 120.845 119.800 -0.477 0.000 2.274 155 Q HA 0.156 4.496 4.340 0.001 0.000 0.280 155 Q C 0.246 176.141 176.000 -0.176 0.000 1.047 155 Q CA 0.144 55.625 55.803 -0.537 0.000 0.907 155 Q CB 0.763 28.967 28.738 -0.891 0.000 1.171 155 Q HN 0.797 nan 8.270 nan 0.000 0.381 156 G N 4.422 113.189 108.800 -0.056 0.000 2.690 156 G HA2 0.062 4.023 3.960 0.001 0.000 0.239 156 G HA3 0.062 4.023 3.960 0.001 0.000 0.239 156 G C -1.922 172.958 174.900 -0.032 0.000 1.233 156 G CA -1.019 44.069 45.100 -0.020 0.000 0.847 156 G HN 0.654 nan 8.290 nan 0.000 0.588 157 P HA 0.119 nan 4.420 nan 0.000 0.220 157 P C 1.397 178.694 177.300 -0.006 0.000 1.152 157 P CA 2.128 65.217 63.100 -0.018 0.000 0.812 157 P CB 0.261 31.953 31.700 -0.012 0.000 0.792 158 K N -0.144 120.259 120.400 0.005 0.000 2.414 158 K HA 0.136 4.457 4.320 0.001 0.000 0.204 158 K C 0.512 177.128 176.600 0.028 0.000 1.026 158 K CA -0.107 56.188 56.287 0.014 0.000 1.108 158 K CB -0.626 31.882 32.500 0.013 0.000 0.855 158 K HN 0.214 nan 8.250 nan 0.000 0.517 159 E N 2.185 122.404 120.200 0.032 0.000 2.229 159 E HA 0.214 4.564 4.350 0.001 0.000 0.283 159 E C -2.569 174.083 176.600 0.087 0.000 1.030 159 E CA -2.277 54.157 56.400 0.057 0.000 0.836 159 E CB 0.992 30.730 29.700 0.064 0.000 1.068 159 E HN 0.122 nan 8.360 nan 0.000 0.401 160 P HA -0.036 nan 4.420 nan 0.000 0.269 160 P C -0.029 177.398 177.300 0.212 0.000 1.209 160 P CA -0.067 63.114 63.100 0.136 0.000 0.776 160 P CB 0.344 32.107 31.700 0.105 0.000 0.876 161 F N 3.302 123.305 119.950 0.087 0.000 2.126 161 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 161 F C 2.395 178.297 175.800 0.169 0.000 1.096 161 F CA 1.642 59.730 58.000 0.147 0.000 1.255 161 F CB -0.291 38.771 39.000 0.102 0.000 0.997 161 F HN 0.261 nan 8.300 nan 0.000 0.479 162 R N 0.274 120.842 120.500 0.114 0.000 2.091 162 R HA -0.192 4.148 4.340 0.001 0.000 0.238 162 R C 1.777 178.062 176.300 -0.025 0.000 1.136 162 R CA 2.153 58.253 56.100 -0.001 0.000 0.959 162 R CB -0.616 29.720 30.300 0.060 0.000 0.856 162 R HN 0.238 nan 8.270 nan 0.000 0.437 163 D N -0.713 119.711 120.400 0.040 0.000 2.219 163 D HA -0.168 4.473 4.640 0.001 0.000 0.205 163 D C 1.477 177.811 176.300 0.057 0.000 0.970 163 D CA 0.942 54.971 54.000 0.048 0.000 0.851 163 D CB -0.253 40.589 40.800 0.071 0.000 0.943 163 D HN 0.376 nan 8.370 nan 0.000 0.488 164 Y N 1.086 121.340 120.300 -0.078 0.000 2.243 164 Y HA -0.085 4.466 4.550 0.002 0.000 0.293 164 Y C 1.985 177.815 175.900 -0.118 0.000 1.124 164 Y CA 0.830 58.880 58.100 -0.084 0.000 1.159 164 Y CB -0.348 38.060 38.460 -0.086 0.000 1.008 164 Y HN -0.212 nan 8.280 nan 0.000 0.527 165 V N 0.916 120.504 119.914 -0.543 0.000 2.515 165 V HA -0.248 3.873 4.120 0.001 0.000 0.250 165 V C 1.998 178.028 176.094 -0.107 0.000 1.058 165 V CA 2.085 64.080 62.300 -0.508 0.000 1.064 165 V CB -0.675 30.868 31.823 -0.467 0.000 0.675 165 V HN 0.358 nan 8.190 nan 0.000 0.461 166 D N 0.185 120.544 120.400 -0.067 0.000 2.104 166 D HA -0.146 4.494 4.640 0.001 0.000 0.194 166 D C 2.460 178.773 176.300 0.021 0.000 0.994 166 D CA 1.329 55.338 54.000 0.015 0.000 0.830 166 D CB -0.220 40.584 40.800 0.007 0.000 0.959 166 D HN 0.376 nan 8.370 nan 0.000 0.452 167 R N -0.613 119.877 120.500 -0.017 0.000 2.092 167 R HA -0.096 4.244 4.340 0.001 0.000 0.231 167 R C 2.325 178.594 176.300 -0.052 0.000 1.119 167 R CA 0.556 56.648 56.100 -0.013 0.000 0.970 167 R CB -0.474 29.838 30.300 0.020 0.000 0.864 167 R HN 0.196 nan 8.270 nan 0.000 0.440 168 F N 0.495 120.261 119.950 -0.307 0.000 2.046 168 F HA -0.275 4.252 4.527 0.001 0.000 0.297 168 F C 1.807 177.405 175.800 -0.338 0.000 1.123 168 F CA 1.650 59.401 58.000 -0.416 0.000 1.199 168 F CB -0.333 38.231 39.000 -0.726 0.000 0.972 168 F HN -0.075 nan 8.300 nan 0.000 0.474 169 Y N 0.236 120.570 120.300 0.057 0.000 2.373 169 Y HA -0.102 4.448 4.550 0.000 0.000 0.293 169 Y C 2.440 178.308 175.900 -0.053 0.000 1.129 169 Y CA 1.383 59.486 58.100 0.005 0.000 1.226 169 Y CB -0.602 37.886 38.460 0.048 0.000 1.000 169 Y HN 0.052 nan 8.280 nan 0.000 0.549 170 K N -0.393 120.053 120.400 0.077 0.000 2.097 170 K HA -0.135 4.186 4.320 0.001 0.000 0.205 170 K C 1.806 178.392 176.600 -0.023 0.000 1.050 170 K CA 1.658 57.963 56.287 0.030 0.000 0.938 170 K CB -0.098 32.416 32.500 0.023 0.000 0.718 170 K HN 0.211 nan 8.250 nan 0.000 0.442 171 T N 1.857 116.357 114.554 -0.089 0.000 2.737 171 T HA -0.134 4.217 4.350 0.001 0.000 0.265 171 T C 1.660 176.264 174.700 -0.160 0.000 1.038 171 T CA 0.935 62.956 62.100 -0.131 0.000 1.144 171 T CB -0.142 68.608 68.868 -0.196 0.000 0.866 171 T HN 0.098 nan 8.240 nan 0.000 0.434 172 L N 1.403 122.481 121.223 -0.241 0.000 2.079 172 L HA 0.005 4.346 4.340 0.001 0.000 0.210 172 L C 2.495 179.324 176.870 -0.067 0.000 1.081 172 L CA 1.698 56.413 54.840 -0.209 0.000 0.752 172 L CB -0.530 41.370 42.059 -0.264 0.000 0.896 172 L HN 0.093 nan 8.230 nan 0.000 0.433 173 R N -0.993 119.499 120.500 -0.013 0.000 2.092 173 R HA -0.113 4.227 4.340 0.001 0.000 0.231 173 R C 2.094 178.398 176.300 0.006 0.000 1.119 173 R CA 1.206 57.318 56.100 0.019 0.000 0.970 173 R CB -0.217 30.109 30.300 0.042 0.000 0.864 173 R HN 0.452 nan 8.270 nan 0.000 0.440 174 A N 1.194 124.011 122.820 -0.004 0.000 1.898 174 A HA -0.106 4.214 4.320 0.001 0.000 0.216 174 A C 1.819 179.399 177.584 -0.006 0.000 1.181 174 A CA 1.164 53.204 52.037 0.004 0.000 0.620 174 A CB -0.259 18.748 19.000 0.011 0.000 0.819 174 A HN 0.334 nan 8.150 nan 0.000 0.442 175 E N -0.474 119.709 120.200 -0.028 0.000 2.204 175 E HA -0.155 4.195 4.350 0.001 0.000 0.195 175 E C -0.106 176.481 176.600 -0.021 0.000 0.990 175 E CA 0.821 57.203 56.400 -0.031 0.000 0.821 175 E CB -0.297 29.368 29.700 -0.057 0.000 0.750 175 E HN 0.726 nan 8.360 nan 0.000 0.477 176 Q N -0.851 118.940 119.800 -0.015 0.000 2.461 176 Q HA -0.156 4.184 4.340 0.001 0.000 0.298 176 Q C -0.509 175.490 176.000 -0.003 0.000 1.399 176 Q CA 0.170 55.971 55.803 -0.004 0.000 0.778 176 Q CB -1.734 27.003 28.738 -0.001 0.000 1.130 176 Q HN 0.309 nan 8.270 nan 0.000 0.407 177 A N 0.867 123.683 122.820 -0.006 0.000 2.425 177 A HA 0.513 4.833 4.320 0.001 0.000 0.242 177 A C 0.812 178.404 177.584 0.013 0.000 1.077 177 A CA 0.358 52.394 52.037 -0.001 0.000 0.781 177 A CB 0.508 19.504 19.000 -0.007 0.000 1.020 177 A HN 0.679 nan 8.150 nan 0.000 0.494 178 S N 0.839 116.548 115.700 0.014 0.000 2.593 178 S HA 0.162 4.632 4.470 0.001 0.000 0.269 178 S C 0.935 175.552 174.600 0.028 0.000 1.334 178 S CA 0.259 58.471 58.200 0.020 0.000 1.015 178 S CB 0.933 64.142 63.200 0.017 0.000 0.912 178 S HN 0.759 nan 8.310 nan 0.000 0.541 179 Q N 0.965 120.783 119.800 0.031 0.000 2.112 179 Q HA -0.175 4.166 4.340 0.001 0.000 0.206 179 Q C 1.728 177.753 176.000 0.041 0.000 0.987 179 Q CA 2.401 58.227 55.803 0.039 0.000 0.858 179 Q CB -0.641 28.117 28.738 0.035 0.000 0.905 179 Q HN 0.902 nan 8.270 nan 0.000 0.420 180 E N -1.027 119.193 120.200 0.033 0.000 2.038 180 E HA -0.142 4.208 4.350 0.001 0.000 0.195 180 E C 1.999 178.620 176.600 0.035 0.000 1.000 180 E CA 1.501 57.920 56.400 0.032 0.000 0.803 180 E CB -0.391 29.324 29.700 0.025 0.000 0.750 180 E HN 0.190 nan 8.360 nan 0.000 0.448 181 V N 0.894 120.825 119.914 0.029 0.000 2.343 181 V HA -0.313 3.808 4.120 0.001 0.000 0.247 181 V C 2.504 178.620 176.094 0.036 0.000 1.051 181 V CA 2.475 64.790 62.300 0.026 0.000 1.036 181 V CB -1.018 30.814 31.823 0.014 0.000 0.654 181 V HN 0.449 nan 8.190 nan 0.000 0.451 182 K N 0.212 120.639 120.400 0.045 0.000 2.063 182 K HA -0.258 4.062 4.320 0.001 0.000 0.208 182 K C 1.813 178.475 176.600 0.104 0.000 1.048 182 K CA 1.986 58.316 56.287 0.072 0.000 0.928 182 K CB -1.019 31.537 32.500 0.092 0.000 0.713 182 K HN 0.614 nan 8.250 nan 0.000 0.442 183 N N 0.557 119.310 118.700 0.088 0.000 2.039 183 N HA -0.065 4.676 4.740 0.001 0.000 0.193 183 N C 2.186 177.745 175.510 0.081 0.000 1.044 183 N CA 1.963 55.066 53.050 0.088 0.000 0.847 183 N CB -0.712 37.815 38.487 0.065 0.000 1.030 183 N HN 0.513 nan 8.380 nan 0.000 0.422 184 A N 0.852 123.710 122.820 0.063 0.000 1.908 184 A HA -0.017 4.303 4.320 0.001 0.000 0.218 184 A C 2.334 179.961 177.584 0.071 0.000 1.181 184 A CA 2.178 54.249 52.037 0.056 0.000 0.627 184 A CB -1.031 17.995 19.000 0.042 0.000 0.818 184 A HN 0.341 nan 8.150 nan 0.000 0.445 185 A N -1.097 121.769 122.820 0.077 0.000 1.933 185 A HA -0.085 4.236 4.320 0.001 0.000 0.218 185 A C 2.312 180.014 177.584 0.196 0.000 1.175 185 A CA 2.340 54.441 52.037 0.105 0.000 0.628 185 A CB -1.224 17.805 19.000 0.048 0.000 0.814 185 A HN 0.451 nan 8.150 nan 0.000 0.444 186 T N -0.348 114.314 114.554 0.180 0.000 2.701 186 T HA -0.001 4.350 4.350 0.001 0.000 0.263 186 T C 2.323 177.069 174.700 0.077 0.000 1.040 186 T CA 2.326 64.516 62.100 0.150 0.000 1.147 186 T CB -0.615 68.352 68.868 0.165 0.000 0.865 186 T HN 0.763 nan 8.240 nan 0.000 0.426 187 E N 1.146 121.392 120.200 0.077 0.000 2.058 187 E HA -0.145 4.206 4.350 0.001 0.000 0.194 187 E C 2.328 178.959 176.600 0.052 0.000 0.997 187 E CA 2.246 58.680 56.400 0.056 0.000 0.801 187 E CB -1.887 27.844 29.700 0.052 0.000 0.746 187 E HN 0.743 nan 8.360 nan 0.000 0.450 188 T N -0.389 114.203 114.554 0.063 0.000 2.821 188 T HA 0.269 4.620 4.350 0.001 0.000 0.267 188 T C 2.175 176.918 174.700 0.072 0.000 1.046 188 T CA 1.499 63.635 62.100 0.060 0.000 1.139 188 T CB -0.133 68.771 68.868 0.059 0.000 0.871 188 T HN 0.246 nan 8.240 nan 0.000 0.454 189 L N -0.921 120.363 121.223 0.102 0.000 2.467 189 L HA 0.259 4.600 4.340 0.001 0.000 0.213 189 L C 2.405 179.319 176.870 0.075 0.000 1.053 189 L CA 0.001 54.927 54.840 0.143 0.000 0.847 189 L CB 0.041 42.265 42.059 0.274 0.000 1.075 189 L HN 0.242 nan 8.230 nan 0.000 0.479 190 L N 0.506 121.673 121.223 -0.094 0.000 1.976 190 L HA -0.131 4.209 4.340 0.001 0.000 0.209 190 L C 2.439 179.311 176.870 0.003 0.000 1.071 190 L CA 2.322 56.964 54.840 -0.330 0.000 0.746 190 L CB -0.627 41.114 42.059 -0.529 0.000 0.890 190 L HN 0.092 nan 8.230 nan 0.000 0.432 191 V N -1.392 118.544 119.914 0.036 0.000 2.358 191 V HA -0.273 3.848 4.120 0.001 0.000 0.246 191 V C 2.495 178.623 176.094 0.056 0.000 1.047 191 V CA 3.219 65.561 62.300 0.070 0.000 1.035 191 V CB -1.582 30.264 31.823 0.038 0.000 0.658 191 V HN 0.557 nan 8.190 nan 0.000 0.452 192 Q N 0.415 120.244 119.800 0.049 0.000 2.133 192 Q HA -0.331 4.009 4.340 0.001 0.000 0.208 192 Q C 1.920 177.948 176.000 0.046 0.000 0.991 192 Q CA 2.288 58.118 55.803 0.044 0.000 0.867 192 Q CB -1.020 27.750 28.738 0.053 0.000 0.911 192 Q HN 0.843 nan 8.270 nan 0.000 0.417 193 N N -0.362 118.387 118.700 0.082 0.000 2.270 193 N HA 0.404 5.144 4.740 0.001 0.000 0.198 193 N C 0.093 175.557 175.510 -0.077 0.000 1.117 193 N CA 0.620 53.712 53.050 0.070 0.000 0.845 193 N CB 0.322 38.926 38.487 0.194 0.000 0.980 193 N HN 0.719 nan 8.380 nan 0.000 0.486 194 A N 1.294 124.075 122.820 -0.065 0.000 2.386 194 A HA 0.255 4.576 4.320 0.001 0.000 0.248 194 A C 0.756 178.242 177.584 -0.162 0.000 1.082 194 A CA -0.593 51.332 52.037 -0.186 0.000 0.789 194 A CB 0.195 19.224 19.000 0.049 0.000 1.025 194 A HN 0.401 nan 8.150 nan 0.000 0.490 195 N N 1.501 120.090 118.700 -0.185 0.000 2.297 195 N HA 0.158 4.898 4.740 0.001 0.000 0.232 195 N C -2.286 173.182 175.510 -0.071 0.000 1.311 195 N CA -1.183 51.801 53.050 -0.110 0.000 0.897 195 N CB -0.323 38.108 38.487 -0.093 0.000 1.137 195 N HN 0.178 nan 8.380 nan 0.000 0.449 196 P HA -0.134 nan 4.420 nan 0.000 0.214 196 P C 0.541 177.813 177.300 -0.047 0.000 1.163 196 P CA 1.503 64.578 63.100 -0.042 0.000 0.883 196 P CB 0.087 31.768 31.700 -0.032 0.000 0.788 197 D N -0.627 119.745 120.400 -0.045 0.000 2.103 197 D HA -0.172 4.469 4.640 0.001 0.000 0.190 197 D C 2.113 178.369 176.300 -0.074 0.000 0.997 197 D CA 1.306 55.276 54.000 -0.049 0.000 0.833 197 D CB -1.154 39.622 40.800 -0.040 0.000 0.961 197 D HN 0.156 nan 8.370 nan 0.000 0.447 198 C N 0.996 120.239 119.300 -0.095 0.000 2.425 198 C HA -0.095 4.366 4.460 0.001 0.000 0.277 198 C C 2.566 177.463 174.990 -0.155 0.000 1.280 198 C CA 0.206 59.122 59.018 -0.170 0.000 1.744 198 C CB -0.737 26.867 27.740 -0.227 0.000 1.989 198 C HN 0.377 nan 8.230 nan 0.000 0.491 199 K N 0.498 120.840 120.400 -0.097 0.000 2.103 199 K HA -0.190 4.130 4.320 0.001 0.000 0.207 199 K C 2.106 178.669 176.600 -0.062 0.000 1.048 199 K CA 1.992 58.238 56.287 -0.068 0.000 0.930 199 K CB -0.350 32.124 32.500 -0.044 0.000 0.716 199 K HN 0.628 nan 8.250 nan 0.000 0.444 200 T N 1.152 115.670 114.554 -0.061 0.000 2.732 200 T HA -0.071 4.279 4.350 0.001 0.000 0.261 200 T C 1.877 176.542 174.700 -0.058 0.000 1.040 200 T CA 1.528 63.598 62.100 -0.049 0.000 1.145 200 T CB -0.357 68.486 68.868 -0.042 0.000 0.866 200 T HN 0.124 nan 8.240 nan 0.000 0.427 201 I N 0.794 121.318 120.570 -0.077 0.000 2.194 201 I HA -0.188 3.982 4.170 0.001 0.000 0.246 201 I C 2.476 178.538 176.117 -0.092 0.000 1.093 201 I CA 1.058 62.307 61.300 -0.085 0.000 1.355 201 I CB -0.389 37.546 38.000 -0.109 0.000 1.046 201 I HN 0.285 nan 8.210 nan 0.000 0.413 202 L N 0.959 122.112 121.223 -0.116 0.000 2.027 202 L HA -0.199 4.142 4.340 0.001 0.000 0.206 202 L C 3.177 180.014 176.870 -0.055 0.000 1.074 202 L CA 1.717 56.494 54.840 -0.104 0.000 0.745 202 L CB -1.044 40.938 42.059 -0.130 0.000 0.898 202 L HN 0.214 nan 8.230 nan 0.000 0.433 203 K N 0.586 120.959 120.400 -0.044 0.000 2.211 203 K HA -0.091 4.229 4.320 0.001 0.000 0.204 203 K C 2.148 178.733 176.600 -0.024 0.000 1.047 203 K CA 1.564 57.835 56.287 -0.026 0.000 0.935 203 K CB -1.202 31.284 32.500 -0.022 0.000 0.728 203 K HN 0.469 nan 8.250 nan 0.000 0.452 204 A N 0.683 123.483 122.820 -0.032 0.000 1.930 204 A HA 0.282 4.602 4.320 0.001 0.000 0.217 204 A C 2.759 180.328 177.584 -0.024 0.000 1.175 204 A CA 1.909 53.929 52.037 -0.027 0.000 0.627 204 A CB -0.801 18.180 19.000 -0.032 0.000 0.815 204 A HN 1.170 nan 8.150 nan 0.000 0.443 205 L N -1.209 119.997 121.223 -0.028 0.000 2.549 205 L HA 0.372 4.712 4.340 0.001 0.000 0.230 205 L C 1.709 178.572 176.870 -0.012 0.000 1.162 205 L CA 1.507 56.335 54.840 -0.021 0.000 0.834 205 L CB -2.286 39.758 42.059 -0.025 0.000 0.947 205 L HN 1.754 nan 8.230 nan 0.000 0.452 206 G N -1.350 107.444 108.800 -0.011 0.000 2.855 206 G HA2 -0.093 3.868 3.960 0.001 0.000 0.352 206 G HA3 -0.093 3.868 3.960 0.001 0.000 0.352 206 G C -2.043 172.858 174.900 0.001 0.000 1.415 206 G CA -0.209 44.888 45.100 -0.004 0.000 0.871 206 G HN 0.727 nan 8.290 nan 0.000 0.543 207 P HA 0.484 nan 4.420 nan 0.000 0.274 207 P C 0.972 178.279 177.300 0.011 0.000 1.246 207 P CA 1.372 64.478 63.100 0.010 0.000 0.795 207 P CB 0.611 32.317 31.700 0.010 0.000 1.006 208 G N -0.731 108.079 108.800 0.016 0.000 2.153 208 G HA2 -0.097 3.864 3.960 0.001 0.000 0.252 208 G HA3 -0.097 3.864 3.960 0.001 0.000 0.252 208 G C 0.366 175.277 174.900 0.018 0.000 0.994 208 G CA 0.007 45.118 45.100 0.018 0.000 0.698 208 G HN 0.828 nan 8.290 nan 0.000 0.521 209 A N 0.522 123.354 122.820 0.020 0.000 2.401 209 A HA 0.738 5.058 4.320 0.001 0.000 0.259 209 A C 1.007 178.610 177.584 0.032 0.000 1.103 209 A CA 0.896 52.946 52.037 0.021 0.000 0.789 209 A CB 0.314 19.324 19.000 0.017 0.000 1.035 209 A HN 1.778 nan 8.150 nan 0.000 0.491 210 T N 0.813 115.385 114.554 0.030 0.000 2.899 210 T HA 0.269 4.619 4.350 0.001 0.000 0.295 210 T C 1.116 175.846 174.700 0.050 0.000 1.033 210 T CA -0.254 61.867 62.100 0.035 0.000 1.084 210 T CB 0.568 69.450 68.868 0.024 0.000 0.979 210 T HN 0.712 nan 8.240 nan 0.000 0.532 211 L N 1.090 122.346 121.223 0.056 0.000 2.081 211 L HA -0.055 4.286 4.340 0.001 0.000 0.212 211 L C 2.591 179.511 176.870 0.084 0.000 1.080 211 L CA 2.192 57.081 54.840 0.081 0.000 0.754 211 L CB -1.187 40.901 42.059 0.048 0.000 0.893 211 L HN 1.012 nan 8.230 nan 0.000 0.433 212 E N -0.496 119.733 120.200 0.048 0.000 2.038 212 E HA -0.297 4.054 4.350 0.001 0.000 0.195 212 E C 2.019 178.652 176.600 0.055 0.000 1.000 212 E CA 1.815 58.242 56.400 0.045 0.000 0.803 212 E CB -0.158 29.556 29.700 0.024 0.000 0.750 212 E HN 0.678 nan 8.360 nan 0.000 0.448 213 E N -0.023 120.203 120.200 0.043 0.000 2.058 213 E HA -0.220 4.131 4.350 0.001 0.000 0.194 213 E C 2.236 178.856 176.600 0.033 0.000 0.997 213 E CA 1.830 58.248 56.400 0.030 0.000 0.801 213 E CB -0.111 29.601 29.700 0.019 0.000 0.746 213 E HN 0.382 nan 8.360 nan 0.000 0.450 214 M N -0.271 119.363 119.600 0.057 0.000 2.108 214 M HA -0.212 4.269 4.480 0.001 0.000 0.261 214 M C 2.352 178.698 176.300 0.077 0.000 1.066 214 M CA 1.537 56.866 55.300 0.048 0.000 1.107 214 M CB -0.350 32.336 32.600 0.143 0.000 1.356 214 M HN 0.187 nan 8.290 nan 0.000 0.406 215 M N -0.910 118.821 119.600 0.219 0.000 2.254 215 M HA -0.091 4.389 4.480 0.001 0.000 0.265 215 M C 2.021 178.414 176.300 0.154 0.000 1.066 215 M CA 1.270 56.757 55.300 0.311 0.000 1.123 215 M CB -0.573 32.182 32.600 0.257 0.000 1.388 215 M HN 0.272 nan 8.290 nan 0.000 0.425 216 T N 1.080 115.682 114.554 0.081 0.000 2.737 216 T HA -0.065 4.285 4.350 0.001 0.000 0.265 216 T C 1.989 176.697 174.700 0.013 0.000 1.038 216 T CA 1.515 63.642 62.100 0.044 0.000 1.144 216 T CB -0.331 68.554 68.868 0.028 0.000 0.866 216 T HN 0.480 nan 8.240 nan 0.000 0.434 217 A N 0.571 123.380 122.820 -0.018 0.000 1.917 217 A HA -0.152 4.169 4.320 0.001 0.000 0.219 217 A C 2.223 179.752 177.584 -0.091 0.000 1.182 217 A CA 1.568 53.568 52.037 -0.061 0.000 0.633 217 A CB -1.037 17.909 19.000 -0.090 0.000 0.819 217 A HN 0.641 nan 8.150 nan 0.000 0.448 218 C N -0.501 118.720 119.300 -0.132 0.000 2.589 218 C HA 0.360 4.821 4.460 0.001 0.000 0.307 218 C C 1.136 176.130 174.990 0.006 0.000 1.328 218 C CA -0.241 58.686 59.018 -0.152 0.000 1.742 218 C CB -1.889 25.569 27.740 -0.470 0.000 2.037 218 C HN 0.674 nan 8.230 nan 0.000 0.592 219 Q N 0.000 119.821 119.800 0.036 0.000 2.315 219 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 219 Q CA 0.000 55.842 55.803 0.066 0.000 1.022 219 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481