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 1l2e_1_A DATA FIRST_RESID 16 DATA SEQUENCE LVHGGPcDKT SHPYQAALYT SXGHLLcGGV LIHPLWVLTA AHcKKPNLQV DATA SEQUENCE FLXGKHNLRQ RESSQEQSSV VRAVIHPDYD AASHDQDIML LRLARPAKLS DATA SEQUENCE ELIQPLPLER XDcSAXNTTS cHILGWGKTA DGXXDFPDTI QcAYIHLVSR DATA SEQUENCE EEcEHAYPGQ ITQNMLcAGD YGKDSCQGDS GGPLVcGDXX XXHLRGLVSW DATA SEQUENCE GNIPGSKEKP GVYTNVcRYT NWIQKTIQ 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 16 L HA 0.000 nan 4.340 nan 0.000 0.249 16 L C 0.000 176.780 176.870 -0.151 0.000 1.165 16 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 16 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 17 V N 1.507 121.303 119.914 -0.197 0.000 2.539 17 V HA 0.614 4.734 4.120 -0.001 0.000 0.292 17 V C 0.472 176.335 176.094 -0.384 0.000 1.045 17 V CA 0.064 62.116 62.300 -0.414 0.000 0.945 17 V CB 1.270 32.712 31.823 -0.635 0.000 0.993 17 V HN 1.008 nan 8.190 nan 0.000 0.464 18 H N 0.810 119.869 119.070 -0.019 0.000 3.109 18 H HA -0.147 4.409 4.556 -0.001 0.000 0.245 18 H C 0.744 176.057 175.328 -0.026 0.000 1.187 18 H CA 1.026 57.061 56.048 -0.022 0.000 1.136 18 H CB -1.599 28.176 29.762 0.021 0.000 1.243 18 H HN 1.196 nan 8.280 nan 0.000 0.328 19 G N -0.748 108.067 108.800 0.026 0.000 2.849 19 G HA2 0.689 4.649 3.960 -0.001 0.000 0.174 19 G HA3 0.689 4.649 3.960 -0.001 0.000 0.174 19 G C 0.422 175.321 174.900 -0.001 0.000 1.370 19 G CA 0.008 45.121 45.100 0.022 0.000 1.040 19 G HN 0.573 nan 8.290 nan 0.000 0.582 20 G N -1.403 107.394 108.800 -0.005 0.000 2.649 20 G HA2 0.644 4.603 3.960 -0.001 0.000 0.290 20 G HA3 0.644 4.603 3.960 -0.001 0.000 0.290 20 G C -3.193 171.698 174.900 -0.015 0.000 1.426 20 G CA -0.895 44.202 45.100 -0.006 0.000 0.794 20 G HN 0.479 nan 8.290 nan 0.000 0.483 21 P HA 0.230 nan 4.420 nan 0.000 0.267 21 P C 0.357 177.685 177.300 0.046 0.000 1.205 21 P CA -0.065 63.033 63.100 -0.004 0.000 0.765 21 P CB 0.592 32.310 31.700 0.030 0.000 0.828 22 c N 3.238 121.864 118.600 0.044 0.000 2.649 22 c HA 0.140 4.709 4.570 -0.001 0.000 0.377 22 c C 0.967 175.205 174.090 0.245 0.000 1.321 22 c CA -0.227 56.181 56.329 0.131 0.000 2.368 22 c CB -0.529 42.066 42.510 0.142 0.000 2.597 22 c HN 0.569 nan 8.230 nan 0.000 0.678 23 D N 1.164 121.665 120.400 0.168 0.000 2.382 23 D HA 0.222 4.862 4.640 -0.001 0.000 0.245 23 D C 0.981 177.308 176.300 0.045 0.000 1.120 23 D CA 0.167 54.219 54.000 0.087 0.000 0.890 23 D CB 0.764 41.584 40.800 0.033 0.000 1.201 23 D HN 0.703 nan 8.370 nan 0.000 0.433 24 K N 0.962 121.259 120.400 -0.172 0.000 2.211 24 K HA -0.129 4.190 4.320 -0.001 0.000 0.204 24 K C 1.672 178.019 176.600 -0.423 0.000 1.047 24 K CA 1.919 57.904 56.287 -0.504 0.000 0.935 24 K CB -0.934 31.223 32.500 -0.572 0.000 0.728 24 K HN 0.654 nan 8.250 nan 0.000 0.452 25 T N -2.332 112.056 114.554 -0.278 0.000 3.105 25 T HA 0.101 4.450 4.350 -0.001 0.000 0.253 25 T C 1.606 176.163 174.700 -0.239 0.000 1.047 25 T CA 0.715 62.659 62.100 -0.261 0.000 0.944 25 T CB 0.110 68.891 68.868 -0.146 0.000 1.016 25 T HN 0.441 nan 8.240 nan 0.000 0.544 26 S N 1.373 116.940 115.700 -0.222 0.000 2.575 26 S HA 0.061 4.530 4.470 -0.001 0.000 0.215 26 S C 0.677 175.214 174.600 -0.106 0.000 0.966 26 S CA -0.186 57.964 58.200 -0.084 0.000 0.911 26 S CB -0.782 62.434 63.200 0.027 0.000 0.780 26 S HN 0.896 nan 8.310 nan 0.000 0.514 27 H N -1.310 117.626 119.070 -0.222 0.000 2.624 27 H HA 0.487 5.042 4.556 -0.001 0.000 0.233 27 H C -2.306 172.662 175.328 -0.599 0.000 1.376 27 H CA -1.607 54.085 56.048 -0.593 0.000 1.137 27 H CB -0.055 29.486 29.762 -0.369 0.000 1.867 27 H HN 0.122 nan 8.280 nan 0.000 0.547 28 P HA -0.197 nan 4.420 nan 0.000 0.225 28 P C 0.355 177.606 177.300 -0.082 0.000 1.148 28 P CA 0.979 63.963 63.100 -0.193 0.000 0.779 28 P CB -0.082 31.569 31.700 -0.082 0.000 0.780 29 Y N -1.509 118.863 120.300 0.119 0.000 2.482 29 Y HA 0.405 4.955 4.550 -0.001 0.000 0.270 29 Y C 1.168 177.156 175.900 0.146 0.000 1.152 29 Y CA -1.158 57.010 58.100 0.113 0.000 1.292 29 Y CB -1.352 37.156 38.460 0.080 0.000 1.070 29 Y HN -0.149 nan 8.280 nan 0.000 0.528 30 Q N 2.463 122.281 119.800 0.030 0.000 2.296 30 Q HA 0.554 4.893 4.340 -0.001 0.000 0.262 30 Q C -0.736 175.434 176.000 0.282 0.000 0.981 30 Q CA -0.002 55.905 55.803 0.173 0.000 0.905 30 Q CB 0.903 29.651 28.738 0.017 0.000 1.186 30 Q HN 0.472 nan 8.270 nan 0.000 0.399 31 A N 3.053 126.058 122.820 0.307 0.000 2.337 31 A HA 0.887 5.207 4.320 -0.001 0.000 0.331 31 A C -1.151 176.672 177.584 0.398 0.000 1.137 31 A CA -0.261 51.961 52.037 0.309 0.000 0.807 31 A CB 1.467 20.598 19.000 0.218 0.000 1.250 31 A HN 0.844 nan 8.150 nan 0.000 0.468 32 A N 1.272 124.302 122.820 0.349 0.000 2.303 32 A HA 0.670 4.990 4.320 -0.001 0.000 0.320 32 A C -1.154 176.640 177.584 0.349 0.000 1.192 32 A CA -0.365 51.847 52.037 0.292 0.000 0.821 32 A CB 0.371 19.359 19.000 -0.021 0.000 1.188 32 A HN 0.669 nan 8.150 nan 0.000 0.492 33 L N 2.817 124.200 121.223 0.266 0.000 2.296 33 L HA 0.533 4.873 4.340 -0.001 0.000 0.286 33 L C -0.879 176.133 176.870 0.237 0.000 1.023 33 L CA 0.009 54.989 54.840 0.233 0.000 0.812 33 L CB 0.663 42.791 42.059 0.115 0.000 1.223 33 L HN 0.643 nan 8.230 nan 0.000 0.421 34 Y N 1.073 121.437 120.300 0.106 0.000 2.509 34 Y HA 0.755 5.305 4.550 -0.000 0.000 0.341 34 Y C 0.416 176.353 175.900 0.063 0.000 1.038 34 Y CA -0.758 57.402 58.100 0.099 0.000 1.089 34 Y CB 2.493 41.077 38.460 0.208 0.000 1.241 34 Y HN 0.491 nan 8.280 nan 0.000 0.468 35 T N 1.425 116.087 114.554 0.180 0.000 3.041 35 T HA 0.576 4.926 4.350 -0.001 0.000 0.321 35 T C -1.010 173.765 174.700 0.125 0.000 1.184 35 T CA -0.232 61.940 62.100 0.121 0.000 1.050 35 T CB 0.413 69.320 68.868 0.065 0.000 1.159 35 T HN 0.838 nan 8.240 nan 0.000 0.469 39 H N -0.205 118.902 119.070 0.062 0.000 2.690 39 H HA 0.405 4.961 4.556 -0.001 0.000 0.368 39 H C -0.612 174.289 175.328 -0.710 0.000 1.150 39 H CA -0.689 55.218 56.048 -0.235 0.000 1.174 39 H CB 2.864 32.497 29.762 -0.215 0.000 1.684 39 H HN 0.151 nan 8.280 nan 0.000 0.538 40 L N 2.654 123.233 121.223 -1.073 0.000 2.455 40 L HA -0.055 4.285 4.340 -0.001 0.000 0.272 40 L C 0.429 177.034 176.870 -0.443 0.000 1.174 40 L CA 0.082 54.234 54.840 -1.146 0.000 0.869 40 L CB 0.274 41.826 42.059 -0.846 0.000 1.130 40 L HN 0.541 nan 8.230 nan 0.000 0.474 41 L N 4.860 125.925 121.223 -0.264 0.000 2.547 41 L HA 0.394 4.734 4.340 -0.001 0.000 0.218 41 L C -0.095 176.765 176.870 -0.017 0.000 1.048 41 L CA 0.651 55.431 54.840 -0.099 0.000 0.859 41 L CB 0.670 42.701 42.059 -0.047 0.000 1.128 41 L HN 0.724 nan 8.230 nan 0.000 0.483 42 c N -1.865 116.738 118.600 0.004 0.000 3.320 42 c HA 0.765 5.334 4.570 -0.001 0.000 0.335 42 c C 0.438 174.608 174.090 0.132 0.000 1.430 42 c CA -0.684 55.680 56.329 0.059 0.000 1.271 42 c CB 0.967 43.480 42.510 0.006 0.000 1.609 42 c HN 0.451 nan 8.230 nan 0.000 0.457 43 G N -0.510 108.382 108.800 0.155 0.000 2.552 43 G HA2 0.815 4.774 3.960 -0.001 0.000 0.318 43 G HA3 0.815 4.774 3.960 -0.001 0.000 0.318 43 G C -0.414 174.582 174.900 0.161 0.000 1.240 43 G CA 0.140 45.376 45.100 0.227 0.000 1.002 43 G HN 1.429 nan 8.290 nan 0.000 0.493 44 G N -2.525 106.388 108.800 0.187 0.000 2.608 44 G HA2 0.555 4.514 3.960 -0.001 0.000 0.291 44 G HA3 0.555 4.514 3.960 -0.001 0.000 0.291 44 G C -1.999 173.012 174.900 0.185 0.000 1.425 44 G CA -0.375 44.817 45.100 0.153 0.000 0.787 44 G HN 1.050 nan 8.290 nan 0.000 0.484 45 V N 0.650 120.665 119.914 0.170 0.000 2.483 45 V HA 0.461 4.580 4.120 -0.001 0.000 0.297 45 V C -0.346 175.863 176.094 0.191 0.000 1.027 45 V CA -0.735 61.684 62.300 0.199 0.000 0.855 45 V CB 1.463 33.372 31.823 0.144 0.000 0.995 45 V HN 0.781 nan 8.190 nan 0.000 0.424 46 L N 6.695 128.050 121.223 0.219 0.000 2.433 46 L HA 0.389 4.729 4.340 -0.001 0.000 0.275 46 L C 0.721 177.702 176.870 0.185 0.000 1.128 46 L CA 0.657 55.615 54.840 0.197 0.000 0.875 46 L CB 0.438 42.609 42.059 0.186 0.000 1.171 46 L HN 0.757 nan 8.230 nan 0.000 0.463 47 I N 1.405 122.092 120.570 0.196 0.000 4.154 47 I HA 0.397 4.567 4.170 -0.001 0.000 0.334 47 I C -0.130 176.128 176.117 0.235 0.000 1.371 47 I CA -0.202 61.199 61.300 0.168 0.000 1.110 47 I CB 0.066 38.146 38.000 0.134 0.000 1.085 47 I HN 0.610 nan 8.210 nan 0.000 0.398 48 H N 0.824 119.982 119.070 0.148 0.000 3.081 48 H HA 0.230 4.786 4.556 -0.001 0.000 0.322 48 H C -2.800 172.620 175.328 0.152 0.000 1.266 48 H CA -0.757 55.386 56.048 0.159 0.000 1.279 48 H CB 1.928 31.828 29.762 0.229 0.000 1.954 48 H HN -0.308 nan 8.280 nan 0.000 0.530 49 P HA -0.102 nan 4.420 nan 0.000 0.218 49 P C 1.255 178.679 177.300 0.207 0.000 1.150 49 P CA 1.465 64.634 63.100 0.114 0.000 0.841 49 P CB 0.291 31.974 31.700 -0.028 0.000 0.784 50 L N -4.906 116.579 121.223 0.436 0.000 2.693 50 L HA 0.190 4.529 4.340 -0.001 0.000 0.235 50 L C -0.103 176.512 176.870 -0.425 0.000 1.127 50 L CA -0.239 54.559 54.840 -0.069 0.000 0.914 50 L CB 0.035 41.971 42.059 -0.205 0.000 1.193 50 L HN -0.027 nan 8.230 nan 0.000 0.502 51 W N -0.992 120.355 121.300 0.079 0.000 2.957 51 W HA 0.547 5.206 4.660 -0.001 0.000 0.336 51 W C -1.013 175.535 176.519 0.049 0.000 1.087 51 W CA -0.592 56.758 57.345 0.009 0.000 1.235 51 W CB 1.643 31.056 29.460 -0.078 0.000 1.399 51 W HN -0.497 nan 8.180 nan 0.000 0.480 52 V N 4.708 124.779 119.914 0.261 0.000 2.448 52 V HA 0.405 4.524 4.120 -0.001 0.000 0.295 52 V C -0.673 175.537 176.094 0.194 0.000 1.025 52 V CA -0.963 61.452 62.300 0.192 0.000 0.859 52 V CB 1.391 33.287 31.823 0.123 0.000 0.988 52 V HN 0.397 nan 8.190 nan 0.000 0.431 53 L N 5.137 126.460 121.223 0.167 0.000 2.307 53 L HA 0.837 5.177 4.340 -0.001 0.000 0.282 53 L C 0.119 177.052 176.870 0.105 0.000 1.051 53 L CA 1.127 56.050 54.840 0.138 0.000 0.804 53 L CB 1.766 43.899 42.059 0.122 0.000 1.197 53 L HN 0.854 nan 8.230 nan 0.000 0.431 54 T N 2.685 117.283 114.554 0.073 0.000 2.648 54 T HA 0.772 5.121 4.350 -0.001 0.000 0.304 54 T C -1.380 173.293 174.700 -0.045 0.000 1.312 54 T CA -0.049 62.064 62.100 0.022 0.000 1.023 54 T CB 0.898 69.775 68.868 0.015 0.000 1.612 54 T HN 0.856 nan 8.240 nan 0.000 0.487 55 A N 0.529 123.268 122.820 -0.134 0.000 2.316 55 A HA 0.723 5.042 4.320 -0.001 0.000 0.284 55 A C 1.520 178.917 177.584 -0.311 0.000 1.115 55 A CA 0.296 52.194 52.037 -0.233 0.000 0.812 55 A CB 0.232 19.002 19.000 -0.383 0.000 1.064 55 A HN 1.256 nan 8.150 nan 0.000 0.489 56 A N 1.052 123.634 122.820 -0.396 0.000 2.019 56 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 56 A C 1.648 178.970 177.584 -0.437 0.000 1.164 56 A CA 1.676 53.378 52.037 -0.558 0.000 0.644 56 A CB -0.920 17.358 19.000 -1.205 0.000 0.805 56 A HN 1.052 nan 8.150 nan 0.000 0.449 57 H N -2.391 116.499 119.070 -0.301 0.000 2.556 57 H HA 0.056 4.612 4.556 -0.001 0.000 0.268 57 H C 0.978 176.305 175.328 -0.001 0.000 0.996 57 H CA 0.952 56.979 56.048 -0.034 0.000 1.157 57 H CB -0.682 29.157 29.762 0.129 0.000 1.355 57 H HN 0.394 nan 8.280 nan 0.000 0.597 58 c N 1.385 119.845 118.600 -0.234 0.000 2.673 58 c HA 0.149 4.718 4.570 -0.001 0.000 0.274 58 c C 1.163 175.228 174.090 -0.042 0.000 1.276 58 c CA -0.628 55.620 56.329 -0.135 0.000 1.701 58 c CB -0.918 41.489 42.510 -0.171 0.000 1.836 58 c HN 0.298 nan 8.230 nan 0.000 0.596 59 K N 2.870 123.256 120.400 -0.024 0.000 2.416 59 K HA 0.193 4.512 4.320 -0.001 0.000 0.283 59 K C -0.324 176.294 176.600 0.030 0.000 1.037 59 K CA 1.146 57.438 56.287 0.007 0.000 0.995 59 K CB 0.298 32.809 32.500 0.018 0.000 0.938 59 K HN 0.266 nan 8.250 nan 0.000 0.475 60 K N 3.815 124.231 120.400 0.026 0.000 2.556 60 K HA 0.427 4.747 4.320 -0.001 0.000 0.274 60 K C -2.643 173.972 176.600 0.025 0.000 0.966 60 K CA -1.686 54.619 56.287 0.030 0.000 0.865 60 K CB 1.732 34.250 32.500 0.030 0.000 1.444 60 K HN 0.460 nan 8.250 nan 0.000 0.433 61 P HA 0.220 nan 4.420 nan 0.000 0.275 61 P C -0.853 176.457 177.300 0.017 0.000 1.228 61 P CA -0.054 63.057 63.100 0.018 0.000 0.786 61 P CB 0.179 31.890 31.700 0.017 0.000 0.927 62 N N -0.546 118.159 118.700 0.008 0.000 2.756 62 N HA -0.153 4.586 4.740 -0.001 0.000 0.248 62 N C -0.365 175.151 175.510 0.010 0.000 1.062 62 N CA -0.087 52.965 53.050 0.003 0.000 0.696 62 N CB -1.717 36.775 38.487 0.008 0.000 0.946 62 N HN 0.421 nan 8.380 nan 0.000 0.548 63 L N 0.488 121.715 121.223 0.006 0.000 2.426 63 L HA 0.124 4.463 4.340 -0.001 0.000 0.271 63 L C 0.675 177.535 176.870 -0.016 0.000 1.169 63 L CA 0.253 55.103 54.840 0.017 0.000 0.836 63 L CB 0.466 42.534 42.059 0.014 0.000 1.112 63 L HN 0.200 nan 8.230 nan 0.000 0.465 64 Q N 2.829 122.632 119.800 0.005 0.000 2.333 64 Q HA 0.476 4.816 4.340 -0.001 0.000 0.267 64 Q C -0.958 174.936 176.000 -0.178 0.000 1.012 64 Q CA -0.584 55.135 55.803 -0.140 0.000 0.824 64 Q CB 2.530 31.202 28.738 -0.110 0.000 1.290 64 Q HN 0.299 nan 8.270 nan 0.000 0.449 65 V N 3.601 123.307 119.914 -0.345 0.000 2.417 65 V HA 0.509 4.628 4.120 -0.001 0.000 0.291 65 V C -0.730 175.092 176.094 -0.454 0.000 1.024 65 V CA -0.535 61.630 62.300 -0.225 0.000 0.861 65 V CB 0.795 32.552 31.823 -0.110 0.000 0.985 65 V HN 0.558 nan 8.190 nan 0.000 0.436 66 F N 5.071 125.012 119.950 -0.015 0.000 2.467 66 F HA 0.673 5.199 4.527 -0.001 0.000 0.336 66 F C 0.108 175.924 175.800 0.026 0.000 1.123 66 F CA -0.423 57.545 58.000 -0.053 0.000 0.964 66 F CB 1.479 40.378 39.000 -0.168 0.000 1.136 66 F HN 0.215 nan 8.300 nan 0.000 0.447 70 K N 0.099 120.687 120.400 0.313 0.000 2.110 70 K HA 0.637 4.956 4.320 -0.001 0.000 0.263 70 K C 0.186 177.166 176.600 0.632 0.000 0.975 70 K CA -0.599 55.891 56.287 0.339 0.000 0.895 70 K CB 2.238 34.825 32.500 0.145 0.000 1.060 70 K HN 0.325 nan 8.250 nan 0.000 0.448 71 H N -0.141 119.197 119.070 0.446 0.000 1.955 71 H HA 0.169 4.725 4.556 -0.001 0.000 0.196 71 H C -0.458 175.142 175.328 0.454 0.000 0.891 71 H CA 0.167 56.489 56.048 0.456 0.000 1.001 71 H CB 0.529 30.491 29.762 0.334 0.000 1.195 71 H HN 0.467 nan 8.280 nan 0.000 0.384 72 N N 1.388 120.264 118.700 0.295 0.000 2.424 72 N HA 0.123 4.863 4.740 -0.001 0.000 0.271 72 N C 0.497 176.058 175.510 0.086 0.000 0.985 72 N CA -0.119 53.032 53.050 0.168 0.000 0.921 72 N CB 1.262 39.848 38.487 0.166 0.000 1.149 72 N HN 0.446 nan 8.380 nan 0.000 0.492 73 L N 2.549 123.779 121.223 0.013 0.000 2.376 73 L HA 0.077 4.417 4.340 -0.001 0.000 0.219 73 L C 1.974 178.782 176.870 -0.103 0.000 1.133 73 L CA 0.620 55.371 54.840 -0.149 0.000 0.816 73 L CB -0.039 41.883 42.059 -0.229 0.000 0.933 73 L HN 0.456 nan 8.230 nan 0.000 0.449 74 R N 0.049 120.529 120.500 -0.033 0.000 2.334 74 R HA 0.095 4.435 4.340 -0.001 0.000 0.220 74 R C 0.381 176.668 176.300 -0.022 0.000 0.917 74 R CA 0.020 56.103 56.100 -0.029 0.000 1.073 74 R CB 0.381 30.680 30.300 -0.000 0.000 1.056 74 R HN 0.239 nan 8.270 nan 0.000 0.506 75 Q N 0.474 120.265 119.800 -0.015 0.000 2.347 75 Q HA 0.215 4.554 4.340 -0.001 0.000 0.271 75 Q C -1.337 174.652 176.000 -0.018 0.000 1.064 75 Q CA -0.966 54.836 55.803 -0.002 0.000 0.800 75 Q CB 1.790 30.549 28.738 0.036 0.000 1.304 75 Q HN 0.072 nan 8.270 nan 0.000 0.438 76 R N 3.114 123.600 120.500 -0.024 0.000 2.296 76 R HA 0.123 4.462 4.340 -0.001 0.000 0.323 76 R C -0.973 175.326 176.300 -0.002 0.000 1.067 76 R CA 0.291 56.373 56.100 -0.029 0.000 0.946 76 R CB 0.538 30.820 30.300 -0.029 0.000 0.991 76 R HN 0.571 nan 8.270 nan 0.000 0.448 77 E N 2.188 122.393 120.200 0.008 0.000 2.191 77 E HA 0.060 4.410 4.350 -0.001 0.000 0.278 77 E C 0.769 177.383 176.600 0.024 0.000 0.972 77 E CA -0.350 56.068 56.400 0.030 0.000 0.804 77 E CB 1.796 31.535 29.700 0.065 0.000 1.110 77 E HN 0.796 nan 8.360 nan 0.000 0.394 78 S N 1.325 117.037 115.700 0.019 0.000 2.440 78 S HA -0.217 4.252 4.470 -0.001 0.000 0.240 78 S C 1.703 176.314 174.600 0.017 0.000 1.014 78 S CA 1.532 59.740 58.200 0.013 0.000 0.980 78 S CB -0.274 62.931 63.200 0.007 0.000 0.775 78 S HN 0.492 nan 8.310 nan 0.000 0.499 79 S N 0.999 116.715 115.700 0.026 0.000 2.556 79 S HA 0.106 4.576 4.470 -0.001 0.000 0.216 79 S C 0.708 175.339 174.600 0.050 0.000 0.970 79 S CA -0.601 57.618 58.200 0.031 0.000 0.912 79 S CB -0.605 62.611 63.200 0.026 0.000 0.790 79 S HN 0.831 nan 8.310 nan 0.000 0.504 80 Q N 1.215 121.050 119.800 0.059 0.000 2.332 80 Q HA 0.388 4.728 4.340 -0.001 0.000 0.263 80 Q C -0.866 175.180 176.000 0.078 0.000 0.979 80 Q CA -0.078 55.775 55.803 0.083 0.000 0.885 80 Q CB 0.477 29.259 28.738 0.072 0.000 1.218 80 Q HN 0.146 nan 8.270 nan 0.000 0.405 81 E N 2.268 122.525 120.200 0.094 0.000 2.272 81 E HA 0.207 4.557 4.350 -0.001 0.000 0.269 81 E C -1.444 175.172 176.600 0.027 0.000 0.877 81 E CA -0.625 55.805 56.400 0.049 0.000 0.755 81 E CB 2.376 32.089 29.700 0.022 0.000 1.192 81 E HN 0.724 nan 8.360 nan 0.000 0.422 82 Q N 0.996 120.760 119.800 -0.060 0.000 2.248 82 Q HA 0.634 4.974 4.340 -0.001 0.000 0.263 82 Q C -1.083 174.753 176.000 -0.273 0.000 1.007 82 Q CA -0.479 55.139 55.803 -0.308 0.000 0.877 82 Q CB 1.777 30.323 28.738 -0.320 0.000 1.315 82 Q HN 0.435 nan 8.270 nan 0.000 0.454 83 S N 0.663 116.141 115.700 -0.370 0.000 2.537 83 S HA 0.465 4.934 4.470 -0.001 0.000 0.271 83 S C -1.294 173.158 174.600 -0.247 0.000 1.148 83 S CA -0.493 57.562 58.200 -0.241 0.000 0.868 83 S CB 1.461 64.557 63.200 -0.173 0.000 1.115 83 S HN 0.737 nan 8.310 nan 0.000 0.461 84 S N 2.034 117.626 115.700 -0.180 0.000 2.672 84 S HA 0.786 5.255 4.470 -0.001 0.000 0.276 84 S C -0.450 174.068 174.600 -0.136 0.000 1.207 84 S CA -0.632 57.478 58.200 -0.150 0.000 1.002 84 S CB 1.165 64.295 63.200 -0.116 0.000 0.998 84 S HN 0.661 nan 8.310 nan 0.000 0.542 85 V N 2.305 122.152 119.914 -0.112 0.000 2.394 85 V HA 0.273 4.393 4.120 -0.001 0.000 0.282 85 V C 1.106 177.138 176.094 -0.103 0.000 1.031 85 V CA -0.399 61.835 62.300 -0.110 0.000 0.881 85 V CB 1.155 32.933 31.823 -0.075 0.000 0.982 85 V HN 0.936 nan 8.190 nan 0.000 0.451 86 V N 2.220 122.053 119.914 -0.135 0.000 3.174 86 V HA 0.409 4.528 4.120 -0.001 0.000 0.254 86 V C 0.693 176.732 176.094 -0.092 0.000 1.120 86 V CA 0.496 62.728 62.300 -0.113 0.000 1.114 86 V CB -0.348 31.393 31.823 -0.136 0.000 0.756 86 V HN 0.821 nan 8.190 nan 0.000 0.467 87 R N 0.072 120.509 120.500 -0.104 0.000 2.579 87 R HA 0.678 5.018 4.340 -0.001 0.000 0.260 87 R C -1.688 174.611 176.300 -0.002 0.000 1.103 87 R CA 0.225 56.299 56.100 -0.044 0.000 0.942 87 R CB 1.771 32.052 30.300 -0.033 0.000 1.251 87 R HN 0.357 nan 8.270 nan 0.000 0.450 88 A N 3.425 126.274 122.820 0.047 0.000 2.330 88 A HA 0.598 4.917 4.320 -0.001 0.000 0.313 88 A C -1.131 176.530 177.584 0.128 0.000 1.124 88 A CA -0.616 51.474 52.037 0.088 0.000 0.774 88 A CB 1.778 20.813 19.000 0.057 0.000 1.198 88 A HN 0.354 nan 8.150 nan 0.000 0.465 89 V N 5.056 125.081 119.914 0.185 0.000 2.275 89 V HA 0.262 4.381 4.120 -0.001 0.000 0.272 89 V C -0.049 176.216 176.094 0.285 0.000 1.028 89 V CA -0.097 62.328 62.300 0.208 0.000 0.810 89 V CB 0.396 32.318 31.823 0.166 0.000 1.043 89 V HN 0.767 nan 8.190 nan 0.000 0.453 90 I N 3.786 124.482 120.570 0.211 0.000 2.519 90 I HA 0.259 4.429 4.170 -0.001 0.000 0.287 90 I C 0.861 177.091 176.117 0.187 0.000 1.047 90 I CA -0.529 60.870 61.300 0.165 0.000 1.381 90 I CB 0.594 38.651 38.000 0.095 0.000 1.417 90 I HN 0.569 nan 8.210 nan 0.000 0.540 91 H N 7.889 126.926 119.070 -0.055 0.000 3.034 91 H HA 0.014 4.570 4.556 -0.001 0.000 0.324 91 H C -1.794 173.496 175.328 -0.062 0.000 1.015 91 H CA -0.927 54.933 56.048 -0.314 0.000 1.429 91 H CB 1.279 30.651 29.762 -0.650 0.000 1.429 91 H HN 0.339 nan 8.280 nan 0.000 0.585 92 P HA -0.119 nan 4.420 nan 0.000 0.218 92 P C 0.254 177.619 177.300 0.108 0.000 1.146 92 P CA 1.333 64.411 63.100 -0.036 0.000 0.813 92 P CB 0.351 31.989 31.700 -0.103 0.000 0.778 93 D N -3.066 117.527 120.400 0.323 0.000 2.424 93 D HA 0.030 4.669 4.640 -0.001 0.000 0.220 93 D C 0.132 176.530 176.300 0.163 0.000 1.150 93 D CA -0.408 53.725 54.000 0.222 0.000 0.831 93 D CB -0.354 40.566 40.800 0.199 0.000 0.981 93 D HN 0.174 nan 8.370 nan 0.000 0.500 94 Y N 2.512 122.857 120.300 0.074 0.000 2.620 94 Y HA 0.070 4.620 4.550 -0.001 0.000 0.330 94 Y C 0.020 175.915 175.900 -0.009 0.000 1.186 94 Y CA -0.063 58.040 58.100 0.005 0.000 1.467 94 Y CB 0.490 38.962 38.460 0.020 0.000 1.262 94 Y HN -0.197 nan 8.280 nan 0.000 0.550 95 D N 5.108 125.093 120.400 -0.691 0.000 2.471 95 D HA 0.345 4.985 4.640 -0.001 0.000 0.245 95 D C 0.026 175.713 176.300 -1.021 0.000 1.116 95 D CA -0.065 53.525 54.000 -0.684 0.000 0.853 95 D CB 1.685 42.276 40.800 -0.348 0.000 1.123 95 D HN 0.810 nan 8.370 nan 0.000 0.540 96 A N 3.035 125.255 122.820 -0.999 0.000 2.209 96 A HA 0.164 4.484 4.320 -0.001 0.000 0.212 96 A C 1.676 178.958 177.584 -0.503 0.000 1.158 96 A CA 1.345 52.996 52.037 -0.643 0.000 0.742 96 A CB 0.067 18.908 19.000 -0.266 0.000 0.790 96 A HN 0.567 nan 8.150 nan 0.000 0.472 97 A N 0.047 122.563 122.820 -0.507 0.000 1.862 97 A HA 0.082 4.402 4.320 -0.001 0.000 0.211 97 A C 2.375 179.531 177.584 -0.714 0.000 1.220 97 A CA 1.569 53.312 52.037 -0.490 0.000 0.616 97 A CB -0.760 18.045 19.000 -0.325 0.000 0.878 97 A HN 0.892 nan 8.150 nan 0.000 0.453 98 S N -2.505 112.846 115.700 -0.582 0.000 2.527 98 S HA 0.007 4.476 4.470 -0.001 0.000 0.222 98 S C 0.758 175.025 174.600 -0.556 0.000 0.985 98 S CA 0.861 58.734 58.200 -0.546 0.000 0.921 98 S CB -0.396 62.626 63.200 -0.297 0.000 0.772 98 S HN 0.620 nan 8.310 nan 0.000 0.529 99 H N -0.407 118.453 119.070 -0.349 0.000 3.428 99 H HA -0.124 4.432 4.556 -0.001 0.000 0.204 99 H C -0.387 174.955 175.328 0.024 0.000 1.078 99 H CA 0.943 56.890 56.048 -0.168 0.000 1.183 99 H CB -2.217 27.300 29.762 -0.409 0.000 1.132 99 H HN 0.555 nan 8.280 nan 0.000 0.323 100 D N 1.874 122.284 120.400 0.018 0.000 2.458 100 D HA 0.081 4.721 4.640 -0.001 0.000 0.243 100 D C 0.639 177.008 176.300 0.114 0.000 1.146 100 D CA 0.745 54.785 54.000 0.066 0.000 0.877 100 D CB 0.481 41.273 40.800 -0.014 0.000 1.176 100 D HN 0.251 nan 8.370 nan 0.000 0.461 101 Q N 1.315 121.178 119.800 0.104 0.000 2.470 101 Q HA -0.235 4.105 4.340 -0.001 0.000 0.294 101 Q C -0.812 175.204 176.000 0.026 0.000 1.356 101 Q CA 0.500 56.281 55.803 -0.037 0.000 0.805 101 Q CB -1.589 27.002 28.738 -0.244 0.000 1.157 101 Q HN 0.549 nan 8.270 nan 0.000 0.431 102 D N 1.179 121.651 120.400 0.120 0.000 2.545 102 D HA 0.445 5.085 4.640 -0.001 0.000 0.227 102 D C -0.462 175.732 176.300 -0.177 0.000 1.150 102 D CA 0.170 54.199 54.000 0.048 0.000 1.046 102 D CB -0.188 40.770 40.800 0.263 0.000 1.098 102 D HN 0.455 nan 8.370 nan 0.000 0.502 103 I N 2.157 122.543 120.570 -0.307 0.000 2.752 103 I HA 0.420 4.590 4.170 -0.001 0.000 0.295 103 I C -1.774 174.272 176.117 -0.117 0.000 1.219 103 I CA -0.855 60.289 61.300 -0.259 0.000 1.030 103 I CB 1.825 39.523 38.000 -0.502 0.000 1.259 103 I HN 0.147 nan 8.210 nan 0.000 0.423 104 M N 7.648 127.273 119.600 0.041 0.000 2.421 104 M HA 0.519 4.998 4.480 -0.001 0.000 0.287 104 M C -2.313 174.114 176.300 0.211 0.000 1.183 104 M CA -0.576 54.822 55.300 0.162 0.000 0.916 104 M CB 2.232 34.846 32.600 0.024 0.000 1.701 104 M HN 0.516 nan 8.290 nan 0.000 0.470 105 L N 4.926 126.303 121.223 0.256 0.000 2.317 105 L HA 0.616 4.955 4.340 -0.001 0.000 0.281 105 L C -1.321 175.734 176.870 0.307 0.000 1.024 105 L CA -0.725 54.259 54.840 0.240 0.000 0.810 105 L CB 1.898 43.991 42.059 0.058 0.000 1.240 105 L HN 0.675 nan 8.230 nan 0.000 0.427 106 L N 4.136 125.534 121.223 0.292 0.000 2.325 106 L HA 0.526 4.865 4.340 -0.001 0.000 0.281 106 L C -0.133 176.696 176.870 -0.068 0.000 1.004 106 L CA -0.479 54.432 54.840 0.120 0.000 0.823 106 L CB 1.762 43.853 42.059 0.053 0.000 1.236 106 L HN 0.557 nan 8.230 nan 0.000 0.415 107 R N 3.883 124.141 120.500 -0.404 0.000 2.265 107 R HA 0.544 4.883 4.340 -0.001 0.000 0.314 107 R C -0.834 175.158 176.300 -0.513 0.000 1.053 107 R CA -0.539 54.965 56.100 -0.993 0.000 0.931 107 R CB 0.766 30.334 30.300 -1.220 0.000 1.024 107 R HN 0.587 nan 8.270 nan 0.000 0.457 108 L N 3.910 124.852 121.223 -0.469 0.000 2.418 108 L HA 0.258 4.597 4.340 -0.001 0.000 0.265 108 L C 1.611 178.335 176.870 -0.244 0.000 1.143 108 L CA -0.353 54.324 54.840 -0.272 0.000 0.809 108 L CB 1.300 43.243 42.059 -0.193 0.000 1.124 108 L HN 0.859 nan 8.230 nan 0.000 0.456 109 A N 2.151 124.866 122.820 -0.176 0.000 1.917 109 A HA -0.041 4.278 4.320 -0.001 0.000 0.219 109 A C 1.327 178.837 177.584 -0.124 0.000 1.182 109 A CA 2.251 54.204 52.037 -0.141 0.000 0.633 109 A CB -0.410 18.521 19.000 -0.114 0.000 0.819 109 A HN 0.812 nan 8.150 nan 0.000 0.448 110 R N -0.511 119.921 120.500 -0.113 0.000 2.774 110 R HA 0.618 4.958 4.340 -0.001 0.000 0.272 110 R C -3.228 173.029 176.300 -0.072 0.000 1.000 110 R CA -1.441 54.609 56.100 -0.083 0.000 0.906 110 R CB -0.337 29.926 30.300 -0.062 0.000 1.227 110 R HN 0.266 nan 8.270 nan 0.000 0.468 111 P HA 0.279 nan 4.420 nan 0.000 0.268 111 P C -0.178 177.114 177.300 -0.013 0.000 1.204 111 P CA 0.277 63.370 63.100 -0.012 0.000 0.768 111 P CB 1.055 32.762 31.700 0.012 0.000 0.842 112 A N 4.577 127.397 122.820 -0.000 0.000 2.498 112 A HA 0.078 4.398 4.320 -0.001 0.000 0.239 112 A C 0.431 178.017 177.584 0.003 0.000 1.068 112 A CA -0.067 51.972 52.037 0.003 0.000 0.766 112 A CB -0.246 18.769 19.000 0.025 0.000 1.003 112 A HN 0.467 nan 8.150 nan 0.000 0.497 113 K N 2.498 122.899 120.400 0.002 0.000 2.284 113 K HA 0.374 4.693 4.320 -0.001 0.000 0.287 113 K C -0.676 175.928 176.600 0.008 0.000 1.081 113 K CA 0.055 56.342 56.287 0.001 0.000 0.910 113 K CB 0.610 33.109 32.500 -0.001 0.000 1.088 113 K HN 0.594 nan 8.250 nan 0.000 0.478 114 L N 2.041 123.267 121.223 0.005 0.000 2.418 114 L HA 0.303 4.643 4.340 -0.001 0.000 0.265 114 L C 0.719 177.592 176.870 0.005 0.000 1.143 114 L CA -0.052 54.792 54.840 0.008 0.000 0.809 114 L CB 0.910 42.972 42.059 0.004 0.000 1.124 114 L HN 0.820 nan 8.230 nan 0.000 0.456 115 S N -0.850 114.853 115.700 0.005 0.000 2.694 115 S HA 0.093 4.563 4.470 -0.001 0.000 0.273 115 S C 0.306 174.902 174.600 -0.006 0.000 1.180 115 S CA -0.613 57.586 58.200 -0.001 0.000 0.864 115 S CB 1.246 64.446 63.200 -0.001 0.000 1.198 115 S HN 0.694 nan 8.310 nan 0.000 0.499 116 E N -0.249 119.942 120.200 -0.015 0.000 2.204 116 E HA 0.015 4.365 4.350 -0.001 0.000 0.195 116 E C 1.045 177.619 176.600 -0.045 0.000 0.990 116 E CA 1.044 57.428 56.400 -0.027 0.000 0.821 116 E CB -0.271 29.409 29.700 -0.034 0.000 0.750 116 E HN 0.601 nan 8.360 nan 0.000 0.477 117 L N 0.617 121.816 121.223 -0.039 0.000 2.640 117 L HA 0.295 4.635 4.340 -0.001 0.000 0.230 117 L C 0.253 177.113 176.870 -0.016 0.000 1.123 117 L CA -0.034 54.773 54.840 -0.055 0.000 0.900 117 L CB 0.620 42.654 42.059 -0.040 0.000 1.146 117 L HN 0.062 nan 8.230 nan 0.000 0.484 118 I N 0.512 121.086 120.570 0.007 0.000 2.503 118 I HA 0.314 4.483 4.170 -0.001 0.000 0.282 118 I C -0.979 175.164 176.117 0.043 0.000 1.059 118 I CA -0.341 60.981 61.300 0.037 0.000 1.081 118 I CB 1.491 39.517 38.000 0.043 0.000 1.210 118 I HN 0.011 nan 8.210 nan 0.000 0.450 119 Q N 6.812 126.654 119.800 0.070 0.000 2.377 119 Q HA 0.516 4.856 4.340 -0.001 0.000 0.279 119 Q C -2.722 173.363 176.000 0.142 0.000 1.049 119 Q CA -1.622 54.233 55.803 0.086 0.000 0.825 119 Q CB 3.504 32.291 28.738 0.082 0.000 1.401 119 Q HN 0.245 nan 8.270 nan 0.000 0.404 120 P HA 0.310 nan 4.420 nan 0.000 0.276 120 P C -0.837 176.522 177.300 0.099 0.000 1.252 120 P CA -0.618 62.552 63.100 0.117 0.000 0.802 120 P CB 1.002 32.743 31.700 0.069 0.000 1.035 121 L N 3.216 124.472 121.223 0.056 0.000 2.333 121 L HA 0.541 4.880 4.340 -0.001 0.000 0.280 121 L C -2.466 174.346 176.870 -0.096 0.000 1.004 121 L CA -2.656 52.130 54.840 -0.090 0.000 0.820 121 L CB 1.444 43.319 42.059 -0.307 0.000 1.247 121 L HN 0.225 nan 8.230 nan 0.000 0.416 122 P HA 0.138 nan 4.420 nan 0.000 0.271 122 P C -0.928 176.346 177.300 -0.044 0.000 1.218 122 P CA -0.171 62.857 63.100 -0.120 0.000 0.780 122 P CB 0.771 32.313 31.700 -0.264 0.000 0.901 123 L N 1.147 122.408 121.223 0.064 0.000 2.375 123 L HA 0.319 4.659 4.340 -0.001 0.000 0.271 123 L C 0.961 177.942 176.870 0.186 0.000 1.107 123 L CA -0.724 54.179 54.840 0.105 0.000 0.806 123 L CB 0.300 42.414 42.059 0.092 0.000 1.146 123 L HN 0.342 nan 8.230 nan 0.000 0.447 124 E N 2.893 123.179 120.200 0.142 0.000 2.129 124 E HA 0.187 4.536 4.350 -0.001 0.000 0.283 124 E C -0.441 176.187 176.600 0.048 0.000 1.080 124 E CA -0.059 56.387 56.400 0.076 0.000 0.867 124 E CB 0.446 30.168 29.700 0.037 0.000 1.056 124 E HN 0.321 nan 8.360 nan 0.000 0.404 128 c N 1.766 120.360 118.600 -0.011 0.000 2.437 128 c HA -0.003 4.566 4.570 -0.001 0.000 0.283 128 c C 2.201 176.287 174.090 -0.007 0.000 1.424 128 c CA 1.124 57.450 56.329 -0.006 0.000 1.782 128 c CB -1.216 41.290 42.510 -0.007 0.000 1.833 128 c HN 0.688 nan 8.230 nan 0.000 0.532 129 S N 0.492 116.184 115.700 -0.012 0.000 2.605 129 S HA 0.438 4.908 4.470 -0.001 0.000 0.217 129 S C 0.835 175.426 174.600 -0.016 0.000 0.958 129 S CA 0.359 58.553 58.200 -0.010 0.000 0.919 129 S CB -0.249 62.946 63.200 -0.009 0.000 0.780 129 S HN 0.539 nan 8.310 nan 0.000 0.507 133 T N 1.316 115.865 114.554 -0.008 0.000 2.750 133 T HA 0.068 4.418 4.350 -0.001 0.000 0.286 133 T C 1.493 176.193 174.700 -0.001 0.000 0.911 133 T CA 0.533 62.633 62.100 -0.001 0.000 1.130 133 T CB 0.871 69.737 68.868 -0.003 0.000 0.873 133 T HN 0.250 nan 8.240 nan 0.000 0.536 134 T N -0.352 114.210 114.554 0.014 0.000 3.040 134 T HA 0.129 4.478 4.350 -0.001 0.000 0.252 134 T C 1.266 175.938 174.700 -0.047 0.000 1.064 134 T CA -0.215 61.899 62.100 0.023 0.000 1.110 134 T CB 0.242 69.165 68.868 0.091 0.000 0.921 134 T HN 0.411 nan 8.240 nan 0.000 0.480 135 S N 0.967 116.611 115.700 -0.093 0.000 2.430 135 S HA 0.489 4.959 4.470 -0.001 0.000 0.282 135 S C -0.097 174.437 174.600 -0.111 0.000 1.186 135 S CA -0.884 57.136 58.200 -0.301 0.000 1.060 135 S CB -1.146 61.950 63.200 -0.173 0.000 0.966 135 S HN 0.590 nan 8.310 nan 0.000 0.501 136 c N 4.591 123.121 118.600 -0.117 0.000 3.235 136 c HA 0.757 5.327 4.570 -0.001 0.000 0.351 136 c C -0.486 173.638 174.090 0.057 0.000 1.520 136 c CA -0.888 55.441 56.329 -0.000 0.000 1.474 136 c CB 1.665 44.114 42.510 -0.102 0.000 2.019 136 c HN 0.980 nan 8.230 nan 0.000 0.446 137 H N -0.088 118.876 119.070 -0.176 0.000 2.980 137 H HA 0.798 5.354 4.556 -0.001 0.000 0.367 137 H C -1.572 173.626 175.328 -0.217 0.000 1.206 137 H CA -0.835 55.019 56.048 -0.323 0.000 1.126 137 H CB 1.034 30.338 29.762 -0.763 0.000 1.838 137 H HN 0.844 nan 8.280 nan 0.000 0.552 138 I N 0.262 120.674 120.570 -0.263 0.000 2.957 138 I HA 0.808 4.978 4.170 -0.001 0.000 0.310 138 I C -1.016 175.011 176.117 -0.150 0.000 1.063 138 I CA -1.431 59.742 61.300 -0.212 0.000 1.033 138 I CB 2.613 40.584 38.000 -0.048 0.000 1.230 138 I HN 0.651 nan 8.210 nan 0.000 0.447 139 L N 0.635 121.784 121.223 -0.123 0.000 2.582 139 L HA 1.075 5.415 4.340 -0.001 0.000 0.257 139 L C -0.576 176.178 176.870 -0.192 0.000 0.974 139 L CA -0.546 54.196 54.840 -0.163 0.000 0.851 139 L CB 1.718 43.673 42.059 -0.173 0.000 1.424 139 L HN 1.089 nan 8.230 nan 0.000 0.412 140 G N -0.547 108.062 108.800 -0.317 0.000 2.316 140 G HA2 0.275 4.234 3.960 -0.001 0.000 0.296 140 G HA3 0.275 4.234 3.960 -0.001 0.000 0.296 140 G C -1.714 173.003 174.900 -0.305 0.000 1.399 140 G CA -0.589 44.342 45.100 -0.281 0.000 0.833 140 G HN 0.730 nan 8.290 nan 0.000 0.565 141 W N 1.189 122.482 121.300 -0.011 0.000 3.223 141 W HA 0.373 5.032 4.660 -0.001 0.000 0.389 141 W C 1.131 177.703 176.519 0.089 0.000 1.118 141 W CA -0.073 57.280 57.345 0.013 0.000 1.902 141 W CB 0.760 30.232 29.460 0.019 0.000 1.094 141 W HN 0.804 nan 8.180 nan 0.000 0.666 142 G N 1.274 110.202 108.800 0.213 0.000 2.653 142 G HA2 0.037 3.997 3.960 -0.001 0.000 0.265 142 G HA3 0.037 3.997 3.960 -0.001 0.000 0.265 142 G C -0.119 174.711 174.900 -0.118 0.000 1.237 142 G CA -0.541 44.658 45.100 0.165 0.000 0.946 142 G HN -0.051 nan 8.290 nan 0.000 0.522 143 K N -0.222 119.901 120.400 -0.463 0.000 2.511 143 K HA 0.082 4.401 4.320 -0.001 0.000 0.280 143 K C 0.827 177.186 176.600 -0.401 0.000 1.008 143 K CA 0.379 56.174 56.287 -0.819 0.000 1.050 143 K CB 0.019 32.064 32.500 -0.758 0.000 0.889 143 K HN 0.591 nan 8.250 nan 0.000 0.484 144 T N 0.988 115.329 114.554 -0.355 0.000 2.884 144 T HA 0.371 4.721 4.350 -0.001 0.000 0.277 144 T C 1.396 175.957 174.700 -0.231 0.000 0.976 144 T CA -0.375 61.583 62.100 -0.237 0.000 0.956 144 T CB 1.359 70.130 68.868 -0.161 0.000 1.113 144 T HN 0.546 nan 8.240 nan 0.000 0.554 145 A N 0.991 123.676 122.820 -0.226 0.000 1.978 145 A HA -0.135 4.185 4.320 -0.001 0.000 0.220 145 A C 1.799 179.327 177.584 -0.093 0.000 1.170 145 A CA 1.989 53.908 52.037 -0.198 0.000 0.636 145 A CB -1.269 17.646 19.000 -0.141 0.000 0.810 145 A HN 0.964 nan 8.150 nan 0.000 0.448 146 D N -1.672 118.680 120.400 -0.080 0.000 2.363 146 D HA 0.352 4.991 4.640 -0.001 0.000 0.226 146 D C 1.049 177.313 176.300 -0.060 0.000 1.020 146 D CA 0.903 54.874 54.000 -0.048 0.000 0.892 146 D CB -0.769 40.012 40.800 -0.032 0.000 0.900 146 D HN 1.023 nan 8.370 nan 0.000 0.531 151 F N 1.597 121.556 119.950 0.015 0.000 2.449 151 F HA 0.364 4.891 4.527 -0.001 0.000 0.342 151 F C -1.852 173.974 175.800 0.043 0.000 1.127 151 F CA -1.327 56.691 58.000 0.030 0.000 0.975 151 F CB 1.852 40.869 39.000 0.027 0.000 1.146 151 F HN -0.188 nan 8.300 nan 0.000 0.444 152 P HA 0.117 nan 4.420 nan 0.000 0.274 152 P C -0.350 177.074 177.300 0.206 0.000 1.231 152 P CA -0.146 63.036 63.100 0.138 0.000 0.790 152 P CB 1.758 33.500 31.700 0.070 0.000 0.951 153 D N -0.013 120.474 120.400 0.145 0.000 2.183 153 D HA -0.010 4.629 4.640 -0.001 0.000 0.205 153 D C 0.341 176.766 176.300 0.208 0.000 0.962 153 D CA 1.361 55.445 54.000 0.141 0.000 0.849 153 D CB -0.091 40.755 40.800 0.076 0.000 0.978 153 D HN 0.350 nan 8.370 nan 0.000 0.488 154 T N 1.646 116.264 114.554 0.107 0.000 2.806 154 T HA 0.281 4.631 4.350 -0.001 0.000 0.290 154 T C 0.570 175.172 174.700 -0.163 0.000 0.966 154 T CA -0.496 61.577 62.100 -0.046 0.000 1.060 154 T CB 1.707 70.513 68.868 -0.102 0.000 0.927 154 T HN -0.013 nan 8.240 nan 0.000 0.485 155 I N 3.502 123.784 120.570 -0.480 0.000 2.775 155 I HA 0.003 4.173 4.170 -0.001 0.000 0.290 155 I C 0.192 175.993 176.117 -0.526 0.000 1.203 155 I CA -0.003 60.717 61.300 -0.967 0.000 1.433 155 I CB 0.424 37.480 38.000 -1.572 0.000 1.354 155 I HN 0.445 nan 8.210 nan 0.000 0.579 156 Q N 6.383 125.930 119.800 -0.422 0.000 2.214 156 Q HA 0.437 4.777 4.340 -0.001 0.000 0.251 156 Q C -1.031 174.849 176.000 -0.200 0.000 0.936 156 Q CA -0.435 55.231 55.803 -0.228 0.000 0.894 156 Q CB 2.063 30.706 28.738 -0.158 0.000 1.252 156 Q HN 0.675 nan 8.270 nan 0.000 0.448 157 c N 0.604 119.140 118.600 -0.106 0.000 2.802 157 c HA 0.970 5.540 4.570 -0.001 0.000 0.307 157 c C -0.752 173.309 174.090 -0.048 0.000 1.222 157 c CA -0.355 55.929 56.329 -0.074 0.000 1.580 157 c CB 1.786 44.275 42.510 -0.036 0.000 2.119 157 c HN 0.889 nan 8.230 nan 0.000 0.479 158 A N 1.661 124.429 122.820 -0.086 0.000 2.577 158 A HA 0.707 5.027 4.320 -0.001 0.000 0.297 158 A C -1.996 175.529 177.584 -0.098 0.000 1.060 158 A CA -0.425 51.604 52.037 -0.013 0.000 0.697 158 A CB 0.559 19.586 19.000 0.046 0.000 1.281 158 A HN 0.723 nan 8.150 nan 0.000 0.402 159 Y N 1.716 122.076 120.300 0.100 0.000 2.323 159 Y HA 0.672 5.221 4.550 -0.001 0.000 0.331 159 Y C 0.786 176.727 175.900 0.069 0.000 1.092 159 Y CA 0.019 58.164 58.100 0.076 0.000 1.150 159 Y CB 1.281 39.764 38.460 0.038 0.000 1.200 159 Y HN 0.751 nan 8.280 nan 0.000 0.472 160 I N -1.361 119.275 120.570 0.111 0.000 3.343 160 I HA 0.703 4.872 4.170 -0.001 0.000 0.315 160 I C -1.478 174.605 176.117 -0.056 0.000 1.153 160 I CA -1.247 60.124 61.300 0.118 0.000 0.952 160 I CB 2.743 40.792 38.000 0.082 0.000 1.287 160 I HN 0.409 nan 8.210 nan 0.000 0.472 161 H N 0.937 120.030 119.070 0.037 0.000 2.690 161 H HA 0.634 5.189 4.556 -0.001 0.000 0.368 161 H C -0.846 174.476 175.328 -0.009 0.000 1.150 161 H CA -0.602 55.457 56.048 0.018 0.000 1.174 161 H CB 2.019 31.794 29.762 0.021 0.000 1.684 161 H HN 0.433 nan 8.280 nan 0.000 0.538 162 L N 2.039 123.306 121.223 0.074 0.000 2.461 162 L HA 0.236 4.575 4.340 -0.001 0.000 0.272 162 L C -0.317 176.590 176.870 0.062 0.000 1.197 162 L CA -0.367 54.491 54.840 0.030 0.000 0.836 162 L CB 0.404 42.466 42.059 0.005 0.000 1.105 162 L HN 0.256 nan 8.230 nan 0.000 0.477 163 V N 1.384 121.328 119.914 0.050 0.000 2.513 163 V HA 0.236 4.356 4.120 -0.001 0.000 0.299 163 V C 0.275 176.394 176.094 0.042 0.000 1.035 163 V CA -0.778 61.550 62.300 0.046 0.000 0.889 163 V CB 1.912 33.765 31.823 0.050 0.000 0.988 163 V HN 0.952 nan 8.190 nan 0.000 0.440 164 S N 4.405 120.124 115.700 0.032 0.000 2.566 164 S HA 0.047 4.516 4.470 -0.001 0.000 0.280 164 S C 1.186 175.814 174.600 0.047 0.000 1.343 164 S CA 0.190 58.410 58.200 0.033 0.000 1.036 164 S CB 0.451 63.665 63.200 0.022 0.000 0.866 164 S HN 0.782 nan 8.310 nan 0.000 0.526 165 R N 1.038 121.568 120.500 0.050 0.000 2.127 165 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 165 R C 1.624 177.969 176.300 0.075 0.000 1.134 165 R CA 1.875 58.014 56.100 0.065 0.000 0.975 165 R CB -0.358 29.976 30.300 0.056 0.000 0.865 165 R HN 0.812 nan 8.270 nan 0.000 0.447 166 E N 0.594 120.831 120.200 0.062 0.000 2.077 166 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 166 E C 1.752 178.409 176.600 0.095 0.000 0.989 166 E CA 1.682 58.125 56.400 0.072 0.000 0.800 166 E CB -0.046 29.684 29.700 0.051 0.000 0.746 166 E HN 0.489 nan 8.360 nan 0.000 0.452 167 E N -0.353 119.884 120.200 0.062 0.000 2.152 167 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 167 E C 2.092 178.747 176.600 0.092 0.000 0.983 167 E CA 0.699 57.127 56.400 0.048 0.000 0.818 167 E CB -0.196 29.500 29.700 -0.007 0.000 0.758 167 E HN 0.259 nan 8.360 nan 0.000 0.467 168 c N 1.651 120.313 118.600 0.104 0.000 2.436 168 c HA -0.152 4.418 4.570 -0.001 0.000 0.277 168 c C 2.399 176.613 174.090 0.205 0.000 1.241 168 c CA 1.228 57.649 56.329 0.153 0.000 1.721 168 c CB -0.678 41.915 42.510 0.138 0.000 2.043 168 c HN 0.424 nan 8.230 nan 0.000 0.472 169 E N -1.167 119.136 120.200 0.173 0.000 2.204 169 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 169 E C 2.085 178.772 176.600 0.146 0.000 0.989 169 E CA 1.048 57.549 56.400 0.168 0.000 0.824 169 E CB -0.427 29.346 29.700 0.122 0.000 0.756 169 E HN 0.743 nan 8.360 nan 0.000 0.477 170 H N 0.692 119.789 119.070 0.044 0.000 2.389 170 H HA 0.047 4.603 4.556 -0.001 0.000 0.299 170 H C 1.931 177.241 175.328 -0.031 0.000 1.081 170 H CA 1.587 57.641 56.048 0.010 0.000 1.345 170 H CB 0.172 29.932 29.762 -0.004 0.000 1.393 170 H HN 0.170 nan 8.280 nan 0.000 0.520 171 A N 0.073 122.956 122.820 0.106 0.000 1.929 171 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 171 A C 0.366 177.756 177.584 -0.322 0.000 1.176 171 A CA 0.861 52.798 52.037 -0.166 0.000 0.628 171 A CB -0.351 18.425 19.000 -0.373 0.000 0.816 171 A HN 0.395 nan 8.150 nan 0.000 0.444 172 Y N 0.387 120.752 120.300 0.110 0.000 2.562 172 Y HA 0.286 4.835 4.550 -0.001 0.000 0.363 172 Y C -2.491 173.477 175.900 0.112 0.000 0.991 172 Y CA -3.448 54.740 58.100 0.147 0.000 1.121 172 Y CB 0.267 38.876 38.460 0.248 0.000 1.159 172 Y HN 0.168 nan 8.280 nan 0.000 0.651 173 P HA -0.009 nan 4.420 nan 0.000 0.260 173 P C 1.027 178.388 177.300 0.102 0.000 1.185 173 P CA 1.556 64.706 63.100 0.084 0.000 0.763 173 P CB 0.951 32.650 31.700 -0.001 0.000 0.776 174 G N 3.606 112.460 108.800 0.090 0.000 2.155 174 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.257 174 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.257 174 G C 0.620 175.569 174.900 0.082 0.000 0.983 174 G CA 0.398 45.539 45.100 0.069 0.000 0.676 174 G HN 0.610 nan 8.290 nan 0.000 0.528 175 Q N -1.004 118.885 119.800 0.148 0.000 2.214 175 Q HA 0.349 4.689 4.340 -0.001 0.000 0.229 175 Q C 0.576 176.708 176.000 0.219 0.000 0.835 175 Q CA -0.151 55.742 55.803 0.149 0.000 0.953 175 Q CB 1.180 30.045 28.738 0.213 0.000 1.131 175 Q HN 0.507 nan 8.270 nan 0.000 0.501 176 I N 2.522 123.226 120.570 0.223 0.000 2.336 176 I HA 0.208 4.378 4.170 -0.001 0.000 0.292 176 I C 0.729 176.931 176.117 0.143 0.000 0.991 176 I CA -0.057 61.374 61.300 0.218 0.000 1.227 176 I CB 0.975 39.099 38.000 0.208 0.000 1.366 176 I HN 0.026 nan 8.210 nan 0.000 0.466 177 T N 2.170 116.806 114.554 0.137 0.000 2.937 177 T HA 0.249 4.599 4.350 -0.001 0.000 0.283 177 T C 0.713 175.461 174.700 0.081 0.000 1.012 177 T CA -0.495 61.658 62.100 0.089 0.000 0.997 177 T CB 1.745 70.656 68.868 0.072 0.000 1.136 177 T HN 0.420 nan 8.240 nan 0.000 0.551 178 Q N 0.265 120.094 119.800 0.048 0.000 2.364 178 Q HA 0.003 4.343 4.340 -0.001 0.000 0.209 178 Q C 1.204 177.224 176.000 0.033 0.000 0.977 178 Q CA 1.415 57.237 55.803 0.031 0.000 0.885 178 Q CB -0.481 28.258 28.738 0.002 0.000 0.941 178 Q HN 0.643 nan 8.270 nan 0.000 0.464 179 N N -0.660 118.075 118.700 0.058 0.000 2.314 179 N HA 0.116 4.856 4.740 -0.001 0.000 0.200 179 N C -0.476 175.134 175.510 0.168 0.000 1.135 179 N CA 0.330 53.442 53.050 0.104 0.000 0.835 179 N CB 0.285 38.854 38.487 0.136 0.000 0.989 179 N HN 0.331 nan 8.380 nan 0.000 0.478 180 M N 0.481 120.166 119.600 0.141 0.000 2.591 180 M HA 0.436 4.916 4.480 -0.001 0.000 0.306 180 M C -1.272 175.097 176.300 0.114 0.000 1.190 180 M CA -0.937 54.453 55.300 0.150 0.000 0.889 180 M CB 2.911 35.618 32.600 0.179 0.000 1.728 180 M HN -0.204 nan 8.290 nan 0.000 0.458 181 L N 1.126 122.418 121.223 0.115 0.000 2.436 181 L HA 0.634 4.973 4.340 -0.001 0.000 0.268 181 L C -1.642 175.305 176.870 0.129 0.000 0.974 181 L CA -0.192 54.709 54.840 0.102 0.000 0.826 181 L CB 1.883 43.994 42.059 0.087 0.000 1.291 181 L HN 0.842 nan 8.230 nan 0.000 0.406 182 c N 3.602 122.262 118.600 0.100 0.000 2.370 182 c HA 0.988 5.557 4.570 -0.001 0.000 0.354 182 c C 0.257 174.410 174.090 0.106 0.000 1.218 182 c CA -0.015 56.388 56.329 0.122 0.000 2.154 182 c CB 0.588 43.162 42.510 0.106 0.000 2.391 182 c HN 1.020 nan 8.230 nan 0.000 0.540 183 A N 1.954 124.866 122.820 0.153 0.000 2.566 183 A HA 0.939 5.259 4.320 -0.001 0.000 0.297 183 A C -0.499 177.169 177.584 0.139 0.000 1.059 183 A CA 0.232 52.308 52.037 0.065 0.000 0.691 183 A CB 1.268 20.165 19.000 -0.171 0.000 1.282 183 A HN 1.491 nan 8.150 nan 0.000 0.401 184 G N -0.032 108.836 108.800 0.114 0.000 2.554 184 G HA2 0.594 4.553 3.960 -0.001 0.000 0.306 184 G HA3 0.594 4.553 3.960 -0.001 0.000 0.306 184 G C -1.039 173.942 174.900 0.135 0.000 1.320 184 G CA 0.528 45.704 45.100 0.126 0.000 0.800 184 G HN 0.989 nan 8.290 nan 0.000 0.481 185 D N -2.889 117.584 120.400 0.121 0.000 3.237 185 D HA 0.277 4.917 4.640 -0.001 0.000 0.227 185 D C 1.113 177.439 176.300 0.044 0.000 1.378 185 D CA -0.323 53.746 54.000 0.116 0.000 1.066 185 D CB -0.346 40.557 40.800 0.172 0.000 1.237 185 D HN 0.311 nan 8.370 nan 0.000 0.629 186 Y N 0.227 120.513 120.300 -0.022 0.000 4.438 186 Y HA -0.236 4.313 4.550 -0.001 0.000 0.200 186 Y C 1.674 177.512 175.900 -0.104 0.000 1.051 186 Y CA 2.196 60.249 58.100 -0.078 0.000 1.714 186 Y CB -1.450 36.987 38.460 -0.038 0.000 1.460 186 Y HN 0.606 nan 8.280 nan 0.000 0.600 187 G N -0.343 108.526 108.800 0.115 0.000 2.176 187 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.252 187 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.252 187 G C 0.228 175.298 174.900 0.284 0.000 1.024 187 G CA 0.154 45.340 45.100 0.143 0.000 0.755 187 G HN 0.479 nan 8.290 nan 0.000 0.507 188 K N 0.270 120.838 120.400 0.279 0.000 2.511 188 K HA 0.365 4.685 4.320 -0.001 0.000 0.280 188 K C -0.022 176.689 176.600 0.186 0.000 1.008 188 K CA 0.670 57.115 56.287 0.264 0.000 1.050 188 K CB 0.459 33.092 32.500 0.222 0.000 0.889 188 K HN 0.337 nan 8.250 nan 0.000 0.484 189 D N 0.328 120.804 120.400 0.126 0.000 2.623 189 D HA 0.154 4.794 4.640 -0.001 0.000 0.241 189 D C -1.068 175.257 176.300 0.042 0.000 1.241 189 D CA -0.454 53.605 54.000 0.098 0.000 0.788 189 D CB 1.365 42.221 40.800 0.094 0.000 1.413 189 D HN 0.391 nan 8.370 nan 0.000 0.429 190 S N 0.046 115.778 115.700 0.053 0.000 2.632 190 S HA 0.706 5.175 4.470 -0.001 0.000 0.267 190 S C 0.069 174.652 174.600 -0.028 0.000 1.276 190 S CA -0.559 57.648 58.200 0.013 0.000 0.998 190 S CB 1.381 64.598 63.200 0.028 0.000 0.953 190 S HN 0.655 nan 8.310 nan 0.000 0.547 191 C N -0.154 119.130 119.300 -0.028 0.000 3.311 191 C HA 0.490 4.950 4.460 -0.001 0.000 0.366 191 C C -0.662 174.339 174.990 0.018 0.000 1.694 191 C CA -0.590 58.410 59.018 -0.030 0.000 1.244 191 C CB 1.313 29.004 27.740 -0.082 0.000 2.038 191 C HN 1.055 nan 8.230 nan 0.000 0.436 192 Q N 0.433 120.256 119.800 0.038 0.000 2.283 192 Q HA 0.357 4.697 4.340 -0.001 0.000 0.301 192 Q C 1.078 177.205 176.000 0.211 0.000 1.063 192 Q CA 1.827 57.706 55.803 0.126 0.000 0.952 192 Q CB 0.150 28.980 28.738 0.154 0.000 1.166 192 Q HN 1.558 nan 8.270 nan 0.000 0.381 193 G N 3.908 112.841 108.800 0.221 0.000 2.258 193 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.233 193 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.233 193 G C 0.401 175.413 174.900 0.186 0.000 1.006 193 G CA 0.251 45.498 45.100 0.246 0.000 0.620 193 G HN 0.752 nan 8.290 nan 0.000 0.511 194 D N 1.180 121.662 120.400 0.137 0.000 2.348 194 D HA 0.185 4.824 4.640 -0.001 0.000 0.211 194 D C 1.353 177.706 176.300 0.089 0.000 0.998 194 D CA 0.752 54.813 54.000 0.102 0.000 0.873 194 D CB 0.054 40.885 40.800 0.052 0.000 0.925 194 D HN 0.379 nan 8.370 nan 0.000 0.524 195 S N -0.236 115.524 115.700 0.100 0.000 2.599 195 S HA 0.201 4.671 4.470 -0.001 0.000 0.303 195 S C 1.610 176.207 174.600 -0.006 0.000 1.267 195 S CA 0.921 59.166 58.200 0.075 0.000 1.055 195 S CB 0.633 63.930 63.200 0.161 0.000 0.790 195 S HN 0.501 nan 8.310 nan 0.000 0.500 196 G N 2.143 110.925 108.800 -0.030 0.000 2.234 196 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.260 196 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.260 196 G C 0.449 175.383 174.900 0.056 0.000 0.987 196 G CA 0.086 45.174 45.100 -0.019 0.000 0.625 196 G HN 1.164 nan 8.290 nan 0.000 0.532 197 G N 0.707 109.554 108.800 0.078 0.000 2.634 197 G HA2 0.580 4.539 3.960 -0.001 0.000 0.255 197 G HA3 0.580 4.539 3.960 -0.001 0.000 0.255 197 G C -1.886 173.072 174.900 0.096 0.000 1.205 197 G CA -0.198 44.959 45.100 0.096 0.000 0.884 197 G HN 0.368 nan 8.290 nan 0.000 0.549 198 P HA 0.278 nan 4.420 nan 0.000 0.286 198 P C -1.030 176.228 177.300 -0.069 0.000 1.261 198 P CA -0.590 62.518 63.100 0.014 0.000 0.821 198 P CB 1.979 33.675 31.700 -0.006 0.000 1.013 199 L N 4.438 125.592 121.223 -0.115 0.000 2.295 199 L HA 0.341 4.681 4.340 -0.001 0.000 0.281 199 L C -1.054 175.667 176.870 -0.248 0.000 1.018 199 L CA -0.603 54.076 54.840 -0.269 0.000 0.841 199 L CB 0.900 42.702 42.059 -0.429 0.000 1.218 199 L HN 0.032 nan 8.230 nan 0.000 0.424 200 V N 4.362 124.076 119.914 -0.333 0.000 2.394 200 V HA 0.489 4.609 4.120 -0.001 0.000 0.282 200 V C -0.303 175.751 176.094 -0.066 0.000 1.031 200 V CA -0.375 61.787 62.300 -0.230 0.000 0.881 200 V CB 1.139 32.772 31.823 -0.316 0.000 0.982 200 V HN 0.882 nan 8.190 nan 0.000 0.451 201 c N 3.163 121.755 118.600 -0.012 0.000 2.431 201 c HA 0.720 5.289 4.570 -0.001 0.000 0.321 201 c C 1.050 175.185 174.090 0.075 0.000 1.202 201 c CA -0.406 55.939 56.329 0.027 0.000 1.398 201 c CB 0.593 43.093 42.510 -0.017 0.000 2.047 201 c HN 1.317 nan 8.230 nan 0.000 0.465 202 G N 3.661 112.517 108.800 0.092 0.000 2.356 202 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.296 202 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.296 202 G C -0.144 174.895 174.900 0.231 0.000 1.022 202 G CA 0.829 45.999 45.100 0.117 0.000 0.961 202 G HN 0.985 nan 8.290 nan 0.000 0.510 209 L N 1.889 123.108 121.223 -0.007 0.000 2.369 209 L HA 0.329 4.668 4.340 -0.001 0.000 0.279 209 L C 1.112 177.990 176.870 0.014 0.000 1.108 209 L CA 0.235 55.048 54.840 -0.045 0.000 0.852 209 L CB 0.424 42.458 42.059 -0.043 0.000 1.169 209 L HN 0.627 nan 8.230 nan 0.000 0.452 210 R N 3.127 123.616 120.500 -0.018 0.000 2.225 210 R HA 0.475 4.814 4.340 -0.001 0.000 0.194 210 R C 0.328 176.635 176.300 0.013 0.000 0.957 210 R CA 0.633 56.729 56.100 -0.006 0.000 1.042 210 R CB 0.479 30.752 30.300 -0.045 0.000 1.004 210 R HN 0.800 nan 8.270 nan 0.000 0.509 211 G N -1.181 107.619 108.800 -0.000 0.000 2.645 211 G HA2 0.492 4.452 3.960 -0.001 0.000 0.292 211 G HA3 0.492 4.452 3.960 -0.001 0.000 0.292 211 G C -1.914 173.062 174.900 0.126 0.000 1.415 211 G CA -0.758 44.390 45.100 0.081 0.000 0.785 211 G HN 0.020 nan 8.290 nan 0.000 0.483 212 L N 0.379 121.727 121.223 0.209 0.000 2.386 212 L HA 0.475 4.814 4.340 -0.001 0.000 0.271 212 L C 0.102 177.101 176.870 0.216 0.000 0.993 212 L CA -1.228 53.720 54.840 0.180 0.000 0.819 212 L CB 2.316 44.429 42.059 0.091 0.000 1.294 212 L HN 0.305 nan 8.230 nan 0.000 0.414 213 V N 1.897 121.909 119.914 0.162 0.000 2.509 213 V HA -0.053 4.066 4.120 -0.001 0.000 0.297 213 V C 0.832 176.895 176.094 -0.053 0.000 1.014 213 V CA 0.917 63.176 62.300 -0.068 0.000 1.127 213 V CB 0.887 32.711 31.823 0.002 0.000 0.925 213 V HN 0.995 nan 8.190 nan 0.000 0.480 214 S N 5.066 120.660 115.700 -0.176 0.000 3.334 214 S HA 0.341 4.811 4.470 -0.001 0.000 0.224 214 S C 0.025 174.638 174.600 0.023 0.000 0.959 214 S CA 0.075 58.319 58.200 0.073 0.000 0.815 214 S CB 0.504 63.786 63.200 0.137 0.000 0.861 214 S HN 0.876 nan 8.310 nan 0.000 0.596 215 W N -0.179 120.877 121.300 -0.407 0.000 2.871 215 W HA 0.638 5.298 4.660 -0.001 0.000 0.416 215 W C -0.123 176.185 176.519 -0.352 0.000 1.108 215 W CA -0.347 56.718 57.345 -0.468 0.000 1.179 215 W CB 0.165 29.133 29.460 -0.821 0.000 1.479 215 W HN 0.673 nan 8.180 nan 0.000 0.598 216 G N 0.598 109.363 108.800 -0.059 0.000 2.351 216 G HA2 0.119 4.078 3.960 -0.001 0.000 0.279 216 G HA3 0.119 4.078 3.960 -0.001 0.000 0.279 216 G C -1.699 173.283 174.900 0.137 0.000 1.297 216 G CA -0.988 44.010 45.100 -0.171 0.000 0.886 216 G HN 0.659 nan 8.290 nan 0.000 0.493 217 N N -0.230 118.566 118.700 0.160 0.000 2.407 217 N HA 0.433 5.173 4.740 -0.001 0.000 0.250 217 N C -0.245 175.332 175.510 0.112 0.000 1.236 217 N CA 0.486 53.639 53.050 0.173 0.000 0.879 217 N CB 0.110 38.676 38.487 0.133 0.000 1.088 217 N HN 0.494 nan 8.380 nan 0.000 0.450 218 I N 3.698 124.335 120.570 0.111 0.000 2.534 218 I HA 0.260 4.430 4.170 -0.001 0.000 0.286 218 I C -1.252 174.905 176.117 0.068 0.000 1.094 218 I CA -1.470 59.876 61.300 0.077 0.000 1.055 218 I CB 1.732 39.778 38.000 0.077 0.000 1.225 218 I HN 0.631 nan 8.210 nan 0.000 0.435 219 P HA 0.236 nan 4.420 nan 0.000 0.286 219 P C 0.193 177.520 177.300 0.046 0.000 1.394 219 P CA 0.337 63.461 63.100 0.040 0.000 0.763 219 P CB 0.061 31.783 31.700 0.036 0.000 1.632 220 G N -1.726 107.126 108.800 0.087 0.000 3.069 220 G HA2 0.132 4.091 3.960 -0.001 0.000 0.686 220 G HA3 0.132 4.091 3.960 -0.001 0.000 0.686 220 G C 0.052 175.021 174.900 0.115 0.000 1.161 220 G CA 0.076 45.269 45.100 0.156 0.000 0.804 220 G HN 0.745 nan 8.290 nan 0.000 0.608 221 S N 0.824 116.597 115.700 0.122 0.000 2.602 221 S HA 0.256 4.726 4.470 -0.001 0.000 0.240 221 S C 1.557 176.191 174.600 0.057 0.000 0.992 221 S CA 0.501 58.755 58.200 0.089 0.000 0.971 221 S CB 0.444 63.708 63.200 0.108 0.000 0.855 221 S HN 0.726 nan 8.310 nan 0.000 0.481 222 K N 1.337 121.764 120.400 0.045 0.000 2.032 222 K HA -0.058 4.262 4.320 -0.001 0.000 0.209 222 K C 1.704 178.298 176.600 -0.011 0.000 1.048 222 K CA 1.595 57.888 56.287 0.009 0.000 0.927 222 K CB -0.020 32.477 32.500 -0.005 0.000 0.712 222 K HN 0.375 nan 8.250 nan 0.000 0.441 223 E N 0.311 120.503 120.200 -0.012 0.000 2.110 223 E HA 0.040 4.389 4.350 -0.001 0.000 0.193 223 E C 0.169 176.726 176.600 -0.072 0.000 0.950 223 E CA 0.692 57.070 56.400 -0.037 0.000 0.840 223 E CB 0.340 30.023 29.700 -0.030 0.000 0.809 223 E HN -0.005 nan 8.360 nan 0.000 0.465 224 K N 2.736 123.094 120.400 -0.070 0.000 2.281 224 K HA 0.328 4.648 4.320 -0.001 0.000 0.272 224 K C -2.361 174.235 176.600 -0.006 0.000 1.048 224 K CA -2.270 53.923 56.287 -0.156 0.000 0.898 224 K CB 1.395 33.808 32.500 -0.145 0.000 1.128 224 K HN 0.048 nan 8.250 nan 0.000 0.460 225 P HA 0.034 nan 4.420 nan 0.000 0.272 225 P C 0.267 177.645 177.300 0.129 0.000 1.230 225 P CA -0.289 62.871 63.100 0.101 0.000 0.788 225 P CB 0.743 32.502 31.700 0.097 0.000 0.949 226 G N 0.532 109.390 108.800 0.097 0.000 2.483 226 G HA2 0.403 4.363 3.960 -0.001 0.000 0.248 226 G HA3 0.403 4.363 3.960 -0.001 0.000 0.248 226 G C -0.529 174.246 174.900 -0.208 0.000 1.248 226 G CA -0.393 44.659 45.100 -0.079 0.000 0.838 226 G HN 0.350 nan 8.290 nan 0.000 0.566 227 V N 2.033 121.513 119.914 -0.723 0.000 2.435 227 V HA 0.444 4.563 4.120 -0.001 0.000 0.290 227 V C -0.914 174.754 176.094 -0.709 0.000 1.030 227 V CA -0.671 61.171 62.300 -0.763 0.000 0.881 227 V CB 0.792 31.604 31.823 -1.685 0.000 0.983 227 V HN 0.609 nan 8.190 nan 0.000 0.445 228 Y N 0.763 120.945 120.300 -0.196 0.000 2.524 228 Y HA 0.496 5.045 4.550 -0.001 0.000 0.344 228 Y C 0.863 176.770 175.900 0.013 0.000 1.012 228 Y CA -0.985 57.074 58.100 -0.069 0.000 1.068 228 Y CB 1.658 40.091 38.460 -0.045 0.000 1.249 228 Y HN 0.544 nan 8.280 nan 0.000 0.468 229 T N 1.896 116.561 114.554 0.185 0.000 2.888 229 T HA -0.033 4.316 4.350 -0.001 0.000 0.301 229 T C 0.239 175.064 174.700 0.208 0.000 1.001 229 T CA -0.199 62.007 62.100 0.176 0.000 1.147 229 T CB -0.108 68.817 68.868 0.094 0.000 0.931 229 T HN 0.382 nan 8.240 nan 0.000 0.541 230 N N 3.455 122.298 118.700 0.238 0.000 2.605 230 N HA 0.071 4.810 4.740 -0.001 0.000 0.258 230 N C 1.168 176.841 175.510 0.271 0.000 1.156 230 N CA -0.271 52.897 53.050 0.197 0.000 1.008 230 N CB -0.063 38.505 38.487 0.135 0.000 1.354 230 N HN 0.362 nan 8.380 nan 0.000 0.509 231 V N 1.789 121.844 119.914 0.235 0.000 2.380 231 V HA -0.365 3.754 4.120 -0.001 0.000 0.251 231 V C 2.500 178.731 176.094 0.228 0.000 1.063 231 V CA 1.987 64.452 62.300 0.275 0.000 1.055 231 V CB -1.044 30.879 31.823 0.167 0.000 0.657 231 V HN 0.933 nan 8.190 nan 0.000 0.455 232 c N 0.562 119.235 118.600 0.122 0.000 2.410 232 c HA -0.134 4.435 4.570 -0.001 0.000 0.281 232 c C 2.624 176.725 174.090 0.020 0.000 1.318 232 c CA 0.431 56.799 56.329 0.066 0.000 1.776 232 c CB -1.359 41.169 42.510 0.030 0.000 1.942 232 c HN 0.448 nan 8.230 nan 0.000 0.508 233 R N -0.074 120.397 120.500 -0.049 0.000 2.235 233 R HA 0.030 4.370 4.340 -0.001 0.000 0.213 233 R C 0.894 176.928 176.300 -0.444 0.000 1.059 233 R CA 1.039 56.968 56.100 -0.285 0.000 0.997 233 R CB -0.583 29.433 30.300 -0.473 0.000 0.884 233 R HN 0.787 nan 8.270 nan 0.000 0.462 234 Y N -0.035 120.334 120.300 0.115 0.000 2.555 234 Y HA 0.047 4.597 4.550 -0.001 0.000 0.259 234 Y C 2.062 178.095 175.900 0.222 0.000 1.179 234 Y CA 0.211 58.442 58.100 0.220 0.000 1.230 234 Y CB -0.004 38.630 38.460 0.290 0.000 1.146 234 Y HN 0.048 nan 8.280 nan 0.000 0.526 235 T N -2.593 112.081 114.554 0.200 0.000 2.699 235 T HA -0.271 4.078 4.350 -0.001 0.000 0.268 235 T C 1.565 176.333 174.700 0.113 0.000 1.036 235 T CA 2.114 64.295 62.100 0.135 0.000 1.147 235 T CB -0.496 68.419 68.868 0.078 0.000 0.862 235 T HN 0.463 nan 8.240 nan 0.000 0.446 236 N N -0.151 118.622 118.700 0.122 0.000 2.106 236 N HA -0.039 4.700 4.740 -0.001 0.000 0.188 236 N C 1.617 177.209 175.510 0.137 0.000 1.029 236 N CA 1.228 54.338 53.050 0.101 0.000 0.848 236 N CB -0.302 38.242 38.487 0.094 0.000 1.007 236 N HN 0.519 nan 8.380 nan 0.000 0.423 237 W N 2.365 123.706 121.300 0.069 0.000 2.355 237 W HA -0.035 4.625 4.660 -0.000 0.000 0.309 237 W C 1.722 178.246 176.519 0.007 0.000 1.206 237 W CA 1.086 58.479 57.345 0.079 0.000 1.284 237 W CB -0.368 29.239 29.460 0.245 0.000 1.145 237 W HN -0.040 nan 8.180 nan 0.000 0.502 238 I N 0.506 121.035 120.570 -0.068 0.000 2.202 238 I HA -0.351 3.819 4.170 -0.001 0.000 0.242 238 I C 2.953 178.824 176.117 -0.410 0.000 1.091 238 I CA 2.026 63.089 61.300 -0.396 0.000 1.368 238 I CB -1.531 36.405 38.000 -0.108 0.000 1.058 238 I HN 0.241 nan 8.210 nan 0.000 0.410 239 Q N 1.301 120.978 119.800 -0.205 0.000 2.077 239 Q HA -0.328 4.012 4.340 -0.001 0.000 0.206 239 Q C 2.165 178.023 176.000 -0.237 0.000 0.989 239 Q CA 2.429 58.122 55.803 -0.184 0.000 0.853 239 Q CB -0.880 27.811 28.738 -0.078 0.000 0.907 239 Q HN 0.371 nan 8.270 nan 0.000 0.418 240 K N 0.003 120.273 120.400 -0.217 0.000 2.147 240 K HA -0.069 4.251 4.320 -0.001 0.000 0.205 240 K C 2.150 178.558 176.600 -0.321 0.000 1.049 240 K CA 2.087 58.250 56.287 -0.206 0.000 0.936 240 K CB -0.653 31.770 32.500 -0.128 0.000 0.722 240 K HN 0.562 nan 8.250 nan 0.000 0.446 241 T N 0.611 114.841 114.554 -0.540 0.000 2.812 241 T HA 0.029 4.379 4.350 -0.001 0.000 0.264 241 T C 1.796 176.067 174.700 -0.715 0.000 1.042 241 T CA 1.341 63.040 62.100 -0.669 0.000 1.140 241 T CB -0.120 68.121 68.868 -1.046 0.000 0.870 241 T HN 0.127 nan 8.240 nan 0.000 0.445 242 I N 1.340 121.411 120.570 -0.832 0.000 2.286 242 I HA -0.061 4.109 4.170 -0.001 0.000 0.245 242 I C 2.261 178.171 176.117 -0.346 0.000 1.104 242 I CA 0.422 61.197 61.300 -0.876 0.000 1.397 242 I CB -1.030 36.453 38.000 -0.862 0.000 1.072 242 I HN 0.342 nan 8.210 nan 0.000 0.417 243 Q N 0.000 119.646 119.800 -0.256 0.000 2.315 243 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 243 Q CA 0.000 55.730 55.803 -0.121 0.000 1.022 243 Q CB 0.000 28.675 28.738 -0.105 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481