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 3lyr_1_A DATA FIRST_RESID 21 DATA SEQUENCE GSGXNAVRTW XQGAGVLDAN TAAQSGVGLA RAHFEKQPPS NLRKSNFFHF DATA SEQUENCE VLALYDRQGQ PVEIERTAFV GFVEKEKEAN SEKTNNGIHY RLQLLYSNGI DATA SEQUENCE RTEQDFYVRL IDSXTKQAIV YEGQDKNPEX CRVLLTHEIX CSRCCDKKSC DATA SEQUENCE GNRNETPSDP VIIDRFFLKF FLKCNQNCLK XXXXXXDXRR FQVVVSTTVN DATA SEQUENCE VDGHVLAVSD NXFVHNN 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 21 G C 0.000 174.913 174.900 0.022 0.000 0.946 21 G CA 0.000 45.121 45.100 0.035 0.000 0.502 22 S N -0.609 115.103 115.700 0.020 0.000 2.432 22 S HA 0.634 5.105 4.470 0.000 0.000 0.203 22 S C 1.175 175.778 174.600 0.006 0.000 0.987 22 S CA 1.652 59.859 58.200 0.012 0.000 0.908 22 S CB -0.236 62.972 63.200 0.013 0.000 0.883 22 S HN 1.782 nan 8.310 nan 0.000 0.577 26 A N 1.049 123.896 122.820 0.044 0.000 1.930 26 A HA 0.148 4.468 4.320 0.000 0.000 0.215 26 A C 2.184 179.827 177.584 0.099 0.000 1.176 26 A CA 1.156 53.227 52.037 0.058 0.000 0.632 26 A CB -0.312 18.703 19.000 0.024 0.000 0.819 26 A HN 0.013 nan 8.150 nan 0.000 0.445 27 V N 0.206 120.167 119.914 0.078 0.000 2.307 27 V HA -0.242 3.878 4.120 0.000 0.000 0.245 27 V C 2.621 178.853 176.094 0.231 0.000 1.045 27 V CA 2.202 64.580 62.300 0.130 0.000 1.024 27 V CB -0.766 31.096 31.823 0.065 0.000 0.651 27 V HN 0.506 nan 8.190 nan 0.000 0.449 28 R N -0.393 120.189 120.500 0.137 0.000 2.115 28 R HA -0.107 4.233 4.340 0.000 0.000 0.230 28 R C 2.354 178.716 176.300 0.103 0.000 1.111 28 R CA 1.739 57.904 56.100 0.107 0.000 0.976 28 R CB -0.567 29.766 30.300 0.054 0.000 0.870 28 R HN 0.527 nan 8.270 nan 0.000 0.445 29 T N 0.260 114.883 114.554 0.115 0.000 2.746 29 T HA -0.175 4.175 4.350 0.000 0.000 0.267 29 T C 0.601 175.378 174.700 0.129 0.000 1.039 29 T CA 0.920 63.079 62.100 0.098 0.000 1.142 29 T CB -0.217 68.708 68.868 0.094 0.000 0.866 29 T HN 0.338 nan 8.240 nan 0.000 0.444 33 G N -0.551 108.114 108.800 -0.225 0.000 3.829 33 G HA2 0.466 4.426 3.960 0.000 0.000 0.279 33 G HA3 0.466 4.426 3.960 0.000 0.000 0.279 33 G C 0.442 175.139 174.900 -0.338 0.000 1.008 33 G CA 0.455 45.423 45.100 -0.220 0.000 0.840 33 G HN 0.216 nan 8.290 nan 0.000 0.474 34 A N 0.351 122.841 122.820 -0.550 0.000 2.327 34 A HA 0.579 4.899 4.320 0.000 0.000 0.228 34 A C 1.660 179.044 177.584 -0.334 0.000 1.275 34 A CA 1.015 52.671 52.037 -0.635 0.000 0.875 34 A CB -0.768 17.439 19.000 -1.322 0.000 0.925 34 A HN 1.696 nan 8.150 nan 0.000 0.493 35 G N -1.106 107.559 108.800 -0.225 0.000 2.641 35 G HA2 -0.166 3.794 3.960 0.000 0.000 0.254 35 G HA3 -0.166 3.794 3.960 0.000 0.000 0.254 35 G C -0.035 174.797 174.900 -0.113 0.000 1.315 35 G CA -0.324 44.694 45.100 -0.136 0.000 0.907 35 G HN 0.916 nan 8.290 nan 0.000 0.572 36 V N 1.079 120.952 119.914 -0.068 0.000 2.446 36 V HA 0.382 4.502 4.120 0.000 0.000 0.276 36 V C 1.102 177.181 176.094 -0.025 0.000 1.030 36 V CA 0.388 62.666 62.300 -0.038 0.000 1.033 36 V CB 0.240 32.048 31.823 -0.024 0.000 0.993 36 V HN 0.610 nan 8.190 nan 0.000 0.477 37 L N 3.732 124.948 121.223 -0.012 0.000 2.375 37 L HA 0.479 4.819 4.340 0.000 0.000 0.268 37 L C 0.545 177.439 176.870 0.040 0.000 1.058 37 L CA -0.584 54.263 54.840 0.012 0.000 0.803 37 L CB 0.953 43.017 42.059 0.008 0.000 1.212 37 L HN 0.528 nan 8.230 nan 0.000 0.451 38 D N 0.897 121.328 120.400 0.051 0.000 2.425 38 D HA 0.086 4.726 4.640 0.000 0.000 0.247 38 D C 0.784 177.127 176.300 0.072 0.000 1.147 38 D CA 0.296 54.334 54.000 0.063 0.000 0.879 38 D CB 1.848 42.685 40.800 0.062 0.000 1.179 38 D HN 0.611 nan 8.370 nan 0.000 0.456 39 A N 5.181 128.055 122.820 0.090 0.000 1.948 39 A HA -0.253 4.067 4.320 0.000 0.000 0.220 39 A C 1.898 179.534 177.584 0.087 0.000 1.177 39 A CA 1.261 53.361 52.037 0.105 0.000 0.636 39 A CB -0.352 18.735 19.000 0.144 0.000 0.815 39 A HN 0.729 nan 8.150 nan 0.000 0.449 40 N N -0.457 118.294 118.700 0.084 0.000 2.166 40 N HA -0.105 4.635 4.740 0.000 0.000 0.186 40 N C 1.703 177.250 175.510 0.061 0.000 1.019 40 N CA 1.840 54.934 53.050 0.073 0.000 0.856 40 N CB -0.573 37.954 38.487 0.067 0.000 0.993 40 N HN 0.523 nan 8.380 nan 0.000 0.426 41 T N 1.401 115.992 114.554 0.062 0.000 2.668 41 T HA -0.034 4.316 4.350 0.000 0.000 0.262 41 T C 2.100 176.836 174.700 0.059 0.000 1.045 41 T CA 1.378 63.517 62.100 0.066 0.000 1.152 41 T CB -0.412 68.506 68.868 0.083 0.000 0.864 41 T HN 0.306 nan 8.240 nan 0.000 0.419 42 A N 1.685 124.532 122.820 0.045 0.000 1.917 42 A HA -0.018 4.302 4.320 0.000 0.000 0.219 42 A C 2.624 180.197 177.584 -0.018 0.000 1.182 42 A CA 2.110 54.149 52.037 0.003 0.000 0.633 42 A CB -1.201 17.777 19.000 -0.037 0.000 0.819 42 A HN 0.535 nan 8.150 nan 0.000 0.448 43 A N -1.103 121.720 122.820 0.007 0.000 2.024 43 A HA -0.218 4.102 4.320 0.000 0.000 0.220 43 A C 2.035 179.629 177.584 0.016 0.000 1.164 43 A CA 1.623 53.668 52.037 0.014 0.000 0.643 43 A CB -0.492 18.540 19.000 0.054 0.000 0.806 43 A HN 0.691 nan 8.150 nan 0.000 0.451 44 Q N -0.202 119.613 119.800 0.025 0.000 2.369 44 Q HA -0.069 4.271 4.340 0.000 0.000 0.206 44 Q C 1.898 177.909 176.000 0.018 0.000 0.963 44 Q CA 1.232 57.050 55.803 0.024 0.000 0.894 44 Q CB -0.052 28.704 28.738 0.030 0.000 0.965 44 Q HN 0.835 nan 8.270 nan 0.000 0.475 45 S N -2.003 113.705 115.700 0.013 0.000 2.556 45 S HA 0.265 4.735 4.470 0.000 0.000 0.216 45 S C 1.227 175.822 174.600 -0.009 0.000 0.970 45 S CA 0.298 58.504 58.200 0.010 0.000 0.912 45 S CB 0.915 64.129 63.200 0.023 0.000 0.790 45 S HN 0.419 nan 8.310 nan 0.000 0.504 46 G N 0.202 108.991 108.800 -0.018 0.000 2.163 46 G HA2 -0.191 3.769 3.960 0.000 0.000 0.213 46 G HA3 -0.191 3.769 3.960 0.000 0.000 0.213 46 G C -0.130 174.732 174.900 -0.063 0.000 0.991 46 G CA -0.157 44.929 45.100 -0.023 0.000 0.653 46 G HN 0.652 nan 8.290 nan 0.000 0.518 47 V N 1.062 120.899 119.914 -0.129 0.000 2.333 47 V HA 0.798 4.918 4.120 0.000 0.000 0.274 47 V C 0.778 176.692 176.094 -0.300 0.000 1.028 47 V CA 0.575 62.679 62.300 -0.325 0.000 0.851 47 V CB 0.864 32.416 31.823 -0.453 0.000 1.000 47 V HN 1.263 nan 8.190 nan 0.000 0.456 48 G N 3.852 112.556 108.800 -0.159 0.000 2.523 48 G HA2 0.503 4.463 3.960 0.000 0.000 0.291 48 G HA3 0.503 4.463 3.960 0.000 0.000 0.291 48 G C -1.500 173.573 174.900 0.287 0.000 1.450 48 G CA -0.993 44.163 45.100 0.094 0.000 0.790 48 G HN 0.506 nan 8.290 nan 0.000 0.496 49 L N 0.921 122.334 121.223 0.317 0.000 2.367 49 L HA 0.460 4.800 4.340 0.000 0.000 0.275 49 L C 1.409 178.407 176.870 0.214 0.000 1.129 49 L CA -0.075 54.936 54.840 0.286 0.000 0.839 49 L CB 1.513 43.743 42.059 0.286 0.000 1.133 49 L HN 0.789 nan 8.230 nan 0.000 0.453 50 A N 4.260 127.202 122.820 0.204 0.000 2.055 50 A HA 0.229 4.549 4.320 0.000 0.000 0.205 50 A C 0.792 178.468 177.584 0.153 0.000 1.235 50 A CA 0.217 52.345 52.037 0.151 0.000 0.822 50 A CB 0.417 19.496 19.000 0.131 0.000 0.903 50 A HN 0.755 nan 8.150 nan 0.000 0.473 51 R N -1.590 119.035 120.500 0.208 0.000 2.663 51 R HA 0.603 4.944 4.340 0.000 0.000 0.267 51 R C -1.819 174.660 176.300 0.298 0.000 1.038 51 R CA -0.033 56.196 56.100 0.216 0.000 0.886 51 R CB 1.442 31.846 30.300 0.174 0.000 1.249 51 R HN 0.333 nan 8.270 nan 0.000 0.463 52 A N 1.634 124.607 122.820 0.254 0.000 2.380 52 A HA 0.606 4.927 4.320 0.000 0.000 0.315 52 A C -1.734 176.013 177.584 0.272 0.000 1.101 52 A CA -0.558 51.628 52.037 0.248 0.000 0.771 52 A CB 1.427 20.508 19.000 0.135 0.000 1.287 52 A HN 0.810 nan 8.150 nan 0.000 0.436 53 H N 0.133 119.316 119.070 0.189 0.000 2.667 53 H HA 0.597 5.153 4.556 0.000 0.000 0.353 53 H C -1.775 173.639 175.328 0.144 0.000 1.072 53 H CA -0.845 55.328 56.048 0.209 0.000 1.214 53 H CB 0.809 30.761 29.762 0.316 0.000 1.600 53 H HN 0.420 nan 8.280 nan 0.000 0.527 54 F N 4.670 124.382 119.950 -0.395 0.000 2.541 54 F HA 0.078 4.605 4.527 0.000 0.000 0.347 54 F C 1.594 177.170 175.800 -0.373 0.000 1.242 54 F CA -0.045 57.814 58.000 -0.235 0.000 1.123 54 F CB 0.409 39.314 39.000 -0.158 0.000 1.354 54 F HN 0.735 nan 8.300 nan 0.000 0.621 55 E N 2.503 122.755 120.200 0.085 0.000 2.058 55 E HA -0.182 4.168 4.350 0.000 0.000 0.194 55 E C 0.510 177.199 176.600 0.149 0.000 0.997 55 E CA 1.411 57.930 56.400 0.200 0.000 0.801 55 E CB 0.189 30.023 29.700 0.224 0.000 0.746 55 E HN 0.412 nan 8.360 nan 0.000 0.450 56 K N 0.540 121.060 120.400 0.200 0.000 2.413 56 K HA 0.150 4.470 4.320 0.000 0.000 0.257 56 K C -0.841 175.936 176.600 0.296 0.000 0.946 56 K CA -0.702 55.705 56.287 0.200 0.000 0.823 56 K CB 0.977 33.584 32.500 0.177 0.000 1.109 56 K HN -0.056 nan 8.250 nan 0.000 0.427 57 Q N 3.777 123.677 119.800 0.166 0.000 2.354 57 Q HA 0.226 4.566 4.340 0.000 0.000 0.244 57 Q C -2.093 173.956 176.000 0.081 0.000 0.969 57 Q CA -1.588 54.240 55.803 0.042 0.000 0.885 57 Q CB 0.842 29.525 28.738 -0.092 0.000 1.241 57 Q HN 0.560 nan 8.270 nan 0.000 0.461 58 P HA 0.125 nan 4.420 nan 0.000 0.271 58 P C -2.415 174.871 177.300 -0.023 0.000 1.233 58 P CA -0.958 62.195 63.100 0.089 0.000 0.789 58 P CB -0.523 31.170 31.700 -0.011 0.000 0.951 59 P HA 0.095 nan 4.420 nan 0.000 0.272 59 P C 0.572 177.844 177.300 -0.047 0.000 1.240 59 P CA -0.048 63.036 63.100 -0.026 0.000 0.791 59 P CB 0.405 32.101 31.700 -0.006 0.000 0.978 60 S N -0.389 115.303 115.700 -0.013 0.000 2.406 60 S HA 0.034 4.504 4.470 0.000 0.000 0.224 60 S C 0.758 175.393 174.600 0.058 0.000 1.030 60 S CA 0.642 58.843 58.200 0.001 0.000 0.958 60 S CB -0.221 62.983 63.200 0.007 0.000 0.811 60 S HN 0.527 nan 8.310 nan 0.000 0.489 61 N N 0.699 119.450 118.700 0.085 0.000 2.238 61 N HA 0.558 5.298 4.740 0.000 0.000 0.302 61 N C -1.715 173.827 175.510 0.053 0.000 1.072 61 N CA -0.424 52.727 53.050 0.169 0.000 0.792 61 N CB 2.451 41.111 38.487 0.288 0.000 1.425 61 N HN 0.059 nan 8.380 nan 0.000 0.478 62 L N 1.246 122.419 121.223 -0.084 0.000 2.516 62 L HA 0.375 4.716 4.340 0.000 0.000 0.267 62 L C -0.496 176.092 176.870 -0.470 0.000 0.957 62 L CA -0.503 54.232 54.840 -0.175 0.000 0.860 62 L CB 1.652 43.628 42.059 -0.138 0.000 1.265 62 L HN 0.471 nan 8.230 nan 0.000 0.403 63 R N 2.949 123.227 120.500 -0.371 0.000 2.442 63 R HA 0.119 4.459 4.340 0.000 0.000 0.291 63 R C 1.133 177.291 176.300 -0.237 0.000 1.069 63 R CA 0.254 56.104 56.100 -0.416 0.000 1.022 63 R CB 0.906 31.120 30.300 -0.144 0.000 0.976 63 R HN 0.824 nan 8.270 nan 0.000 0.443 64 K N 1.911 122.173 120.400 -0.229 0.000 2.160 64 K HA -0.164 4.157 4.320 0.000 0.000 0.206 64 K C 1.299 177.850 176.600 -0.082 0.000 1.047 64 K CA 2.168 58.383 56.287 -0.120 0.000 0.930 64 K CB 0.087 32.533 32.500 -0.090 0.000 0.720 64 K HN 0.680 nan 8.250 nan 0.000 0.450 65 S N -0.104 115.549 115.700 -0.077 0.000 2.489 65 S HA 0.022 4.492 4.470 0.000 0.000 0.228 65 S C 0.457 174.999 174.600 -0.098 0.000 0.995 65 S CA -0.091 58.067 58.200 -0.071 0.000 0.934 65 S CB -0.224 62.957 63.200 -0.031 0.000 0.771 65 S HN 0.207 nan 8.310 nan 0.000 0.522 66 N N 0.871 119.533 118.700 -0.062 0.000 2.489 66 N HA 0.523 5.263 4.740 0.000 0.000 0.284 66 N C -0.932 174.571 175.510 -0.011 0.000 1.158 66 N CA -0.671 52.382 53.050 0.004 0.000 0.965 66 N CB 0.362 38.902 38.487 0.088 0.000 1.195 66 N HN 0.132 nan 8.380 nan 0.000 0.506 67 F N 0.864 120.929 119.950 0.192 0.000 2.389 67 F HA 0.338 4.865 4.527 0.000 0.000 0.337 67 F C 0.655 176.640 175.800 0.309 0.000 1.112 67 F CA -0.546 57.596 58.000 0.237 0.000 1.192 67 F CB 0.436 39.582 39.000 0.242 0.000 1.185 67 F HN 0.342 nan 8.300 nan 0.000 0.552 68 F N 0.606 120.776 119.950 0.366 0.000 2.575 68 F HA 0.796 5.323 4.527 0.000 0.000 0.330 68 F C -0.975 174.979 175.800 0.257 0.000 1.056 68 F CA -1.014 57.114 58.000 0.213 0.000 0.964 68 F CB 1.208 40.291 39.000 0.138 0.000 1.258 68 F HN 0.586 nan 8.300 nan 0.000 0.484 69 H N 0.187 119.390 119.070 0.222 0.000 2.985 69 H HA 0.799 5.356 4.556 0.000 0.000 0.360 69 H C -1.595 173.869 175.328 0.226 0.000 1.221 69 H CA -1.448 54.533 56.048 -0.112 0.000 1.121 69 H CB 2.017 31.469 29.762 -0.517 0.000 1.854 69 H HN 0.855 nan 8.280 nan 0.000 0.551 70 F N -1.272 118.810 119.950 0.219 0.000 2.711 70 F HA 0.769 5.296 4.527 0.000 0.000 0.313 70 F C -2.098 173.862 175.800 0.267 0.000 1.141 70 F CA -1.347 56.824 58.000 0.285 0.000 0.941 70 F CB 0.942 40.196 39.000 0.423 0.000 1.349 70 F HN 0.493 nan 8.300 nan 0.000 0.464 71 V N 2.419 122.596 119.914 0.438 0.000 2.709 71 V HA 0.592 4.712 4.120 0.000 0.000 0.308 71 V C -0.575 175.724 176.094 0.342 0.000 1.062 71 V CA -0.728 61.737 62.300 0.275 0.000 0.901 71 V CB 1.691 33.595 31.823 0.135 0.000 1.003 71 V HN 0.778 nan 8.190 nan 0.000 0.425 72 L N 3.151 124.561 121.223 0.312 0.000 2.342 72 L HA 0.943 5.283 4.340 0.000 0.000 0.271 72 L C 0.180 177.224 176.870 0.290 0.000 1.008 72 L CA -0.648 54.328 54.840 0.227 0.000 0.818 72 L CB 2.068 44.242 42.059 0.190 0.000 1.296 72 L HN 0.782 nan 8.230 nan 0.000 0.427 73 A N 2.915 125.904 122.820 0.282 0.000 2.330 73 A HA 0.918 5.238 4.320 0.000 0.000 0.329 73 A C -0.970 176.598 177.584 -0.028 0.000 1.135 73 A CA -0.542 51.558 52.037 0.105 0.000 0.817 73 A CB 1.334 20.438 19.000 0.174 0.000 1.269 73 A HN 0.624 nan 8.150 nan 0.000 0.469 74 L N 0.504 121.537 121.223 -0.317 0.000 2.370 74 L HA 0.644 4.984 4.340 0.000 0.000 0.266 74 L C -1.536 175.060 176.870 -0.456 0.000 1.002 74 L CA -0.551 54.171 54.840 -0.197 0.000 0.818 74 L CB 1.966 43.956 42.059 -0.115 0.000 1.325 74 L HN 0.781 nan 8.230 nan 0.000 0.418 75 Y N -0.481 119.867 120.300 0.080 0.000 2.534 75 Y HA 0.323 4.873 4.550 0.000 0.000 0.345 75 Y C -0.246 175.726 175.900 0.120 0.000 1.031 75 Y CA -1.176 56.969 58.100 0.076 0.000 1.022 75 Y CB 1.860 40.360 38.460 0.066 0.000 1.292 75 Y HN 0.672 nan 8.280 nan 0.000 0.459 76 D N -0.034 120.542 120.400 0.294 0.000 2.507 76 D HA 0.269 4.910 4.640 0.000 0.000 0.280 76 D C 0.528 176.955 176.300 0.213 0.000 1.219 76 D CA -0.577 53.606 54.000 0.304 0.000 1.085 76 D CB 0.646 41.700 40.800 0.423 0.000 1.134 76 D HN 0.499 nan 8.370 nan 0.000 0.583 77 R N -1.468 119.129 120.500 0.163 0.000 2.323 77 R HA 0.011 4.351 4.340 0.000 0.000 0.198 77 R C 0.926 177.274 176.300 0.080 0.000 0.988 77 R CA 0.640 56.801 56.100 0.102 0.000 1.041 77 R CB -0.048 30.293 30.300 0.068 0.000 0.926 77 R HN 0.393 nan 8.270 nan 0.000 0.476 78 Q N -1.172 118.686 119.800 0.097 0.000 2.219 78 Q HA 0.190 4.530 4.340 0.000 0.000 0.209 78 Q C 0.751 176.798 176.000 0.079 0.000 0.854 78 Q CA 0.475 56.323 55.803 0.076 0.000 0.960 78 Q CB 1.495 30.278 28.738 0.075 0.000 1.116 78 Q HN 0.410 nan 8.270 nan 0.000 0.500 79 G N -0.199 108.664 108.800 0.105 0.000 2.179 79 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 79 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 79 G C 0.030 175.038 174.900 0.180 0.000 0.977 79 G CA -0.035 45.120 45.100 0.092 0.000 0.641 79 G HN 0.233 nan 8.290 nan 0.000 0.533 80 Q N 1.133 121.045 119.800 0.188 0.000 2.314 80 Q HA 0.359 4.700 4.340 0.000 0.000 0.258 80 Q C -2.111 174.009 176.000 0.200 0.000 0.954 80 Q CA -1.581 54.326 55.803 0.172 0.000 0.890 80 Q CB 1.356 30.169 28.738 0.126 0.000 1.210 80 Q HN 0.354 nan 8.270 nan 0.000 0.410 81 P HA 0.092 nan 4.420 nan 0.000 0.272 81 P C -0.573 176.710 177.300 -0.029 0.000 1.223 81 P CA -0.152 62.848 63.100 -0.167 0.000 0.784 81 P CB 0.726 32.188 31.700 -0.396 0.000 0.923 82 V N 1.987 121.839 119.914 -0.104 0.000 2.495 82 V HA 0.286 4.407 4.120 0.000 0.000 0.298 82 V C 0.469 176.440 176.094 -0.205 0.000 1.031 82 V CA -0.708 61.471 62.300 -0.200 0.000 0.871 82 V CB 1.359 32.910 31.823 -0.454 0.000 0.988 82 V HN 0.574 nan 8.190 nan 0.000 0.432 83 E N 3.402 123.382 120.200 -0.365 0.000 2.283 83 E HA 0.503 4.853 4.350 0.000 0.000 0.278 83 E C -1.306 175.005 176.600 -0.481 0.000 1.027 83 E CA -0.624 55.358 56.400 -0.697 0.000 0.843 83 E CB 1.137 30.407 29.700 -0.718 0.000 1.062 83 E HN 0.565 nan 8.360 nan 0.000 0.401 84 I N 4.376 124.665 120.570 -0.469 0.000 2.330 84 I HA 0.132 4.302 4.170 0.000 0.000 0.289 84 I C 0.736 176.677 176.117 -0.293 0.000 1.001 84 I CA 0.056 61.153 61.300 -0.338 0.000 1.193 84 I CB 1.615 39.427 38.000 -0.314 0.000 1.345 84 I HN 0.673 nan 8.210 nan 0.000 0.461 85 E N 4.651 124.714 120.200 -0.229 0.000 2.127 85 E HA 0.228 4.578 4.350 0.000 0.000 0.191 85 E C 0.312 176.820 176.600 -0.153 0.000 0.964 85 E CA 0.511 56.801 56.400 -0.183 0.000 0.832 85 E CB 0.510 30.122 29.700 -0.148 0.000 0.790 85 E HN 0.464 nan 8.360 nan 0.000 0.465 86 R N 0.157 120.571 120.500 -0.143 0.000 2.808 86 R HA 0.400 4.740 4.340 0.000 0.000 0.272 86 R C -0.764 175.455 176.300 -0.134 0.000 0.995 86 R CA -0.393 55.634 56.100 -0.123 0.000 0.917 86 R CB 2.179 32.423 30.300 -0.092 0.000 1.217 86 R HN 0.025 nan 8.270 nan 0.000 0.471 87 T N -1.745 112.734 114.554 -0.124 0.000 2.903 87 T HA 0.833 5.183 4.350 0.000 0.000 0.299 87 T C -1.346 173.318 174.700 -0.060 0.000 1.093 87 T CA -0.807 61.221 62.100 -0.119 0.000 1.002 87 T CB 2.200 70.952 68.868 -0.193 0.000 1.127 87 T HN 0.681 nan 8.240 nan 0.000 0.488 88 A N 2.060 124.875 122.820 -0.009 0.000 2.459 88 A HA 0.650 4.971 4.320 0.000 0.000 0.296 88 A C -0.992 176.673 177.584 0.135 0.000 1.039 88 A CA -0.866 51.191 52.037 0.035 0.000 0.698 88 A CB 1.012 19.994 19.000 -0.029 0.000 1.261 88 A HN 1.073 nan 8.150 nan 0.000 0.405 89 F N 3.663 123.637 119.950 0.040 0.000 2.571 89 F HA 0.340 4.867 4.527 0.000 0.000 0.384 89 F C 0.706 176.380 175.800 -0.210 0.000 1.058 89 F CA 0.567 58.528 58.000 -0.065 0.000 1.200 89 F CB 0.779 39.732 39.000 -0.080 0.000 1.077 89 F HN 0.277 nan 8.300 nan 0.000 0.558 90 V N 5.084 124.398 119.914 -1.000 0.000 2.490 90 V HA 0.455 4.576 4.120 0.000 0.000 0.238 90 V C 1.193 176.626 176.094 -1.101 0.000 1.056 90 V CA 0.945 62.710 62.300 -0.891 0.000 1.075 90 V CB -0.413 30.828 31.823 -0.968 0.000 0.746 90 V HN 1.010 nan 8.190 nan 0.000 0.479 91 G N -1.500 106.516 108.800 -1.307 0.000 2.488 91 G HA2 0.482 4.442 3.960 0.000 0.000 0.301 91 G HA3 0.482 4.442 3.960 0.000 0.000 0.301 91 G C -1.836 172.634 174.900 -0.716 0.000 1.339 91 G CA -0.737 43.758 45.100 -1.010 0.000 0.803 91 G HN -0.036 nan 8.290 nan 0.000 0.482 92 F N -0.176 119.743 119.950 -0.053 0.000 2.371 92 F HA 0.530 5.057 4.527 0.000 0.000 0.329 92 F C 0.905 176.730 175.800 0.042 0.000 1.107 92 F CA -0.634 57.394 58.000 0.047 0.000 1.137 92 F CB 1.771 40.829 39.000 0.095 0.000 1.214 92 F HN 0.127 nan 8.300 nan 0.000 0.536 93 V N 2.676 122.752 119.914 0.269 0.000 2.427 93 V HA 0.331 4.451 4.120 0.000 0.000 0.268 93 V C -0.240 175.935 176.094 0.134 0.000 1.046 93 V CA -0.074 62.332 62.300 0.176 0.000 0.970 93 V CB -0.046 31.875 31.823 0.163 0.000 1.001 93 V HN 0.882 nan 8.190 nan 0.000 0.476 94 E N 3.725 123.983 120.200 0.097 0.000 2.398 94 E HA 0.428 4.778 4.350 0.000 0.000 0.280 94 E C -0.380 176.249 176.600 0.048 0.000 1.122 94 E CA -1.078 55.361 56.400 0.065 0.000 0.873 94 E CB 1.218 30.960 29.700 0.070 0.000 1.294 94 E HN 0.303 nan 8.360 nan 0.000 0.435 95 K N 0.206 120.625 120.400 0.031 0.000 1.673 95 K HA -0.411 3.909 4.320 0.000 0.000 0.127 95 K C 1.273 177.884 176.600 0.019 0.000 1.035 95 K CA 2.176 58.478 56.287 0.024 0.000 0.314 95 K CB -1.110 31.405 32.500 0.026 0.000 0.670 95 K HN 0.749 nan 8.250 nan 0.000 0.842 96 E N 1.295 121.507 120.200 0.020 0.000 2.204 96 E HA -0.104 4.246 4.350 0.000 0.000 0.194 96 E C 1.478 178.083 176.600 0.008 0.000 0.989 96 E CA 1.336 57.743 56.400 0.012 0.000 0.824 96 E CB 0.104 29.812 29.700 0.013 0.000 0.756 96 E HN 0.296 nan 8.360 nan 0.000 0.477 97 K N 0.686 121.098 120.400 0.020 0.000 2.362 97 K HA -0.038 4.283 4.320 0.000 0.000 0.200 97 K C 0.170 176.766 176.600 -0.007 0.000 1.046 97 K CA 0.367 56.664 56.287 0.016 0.000 0.952 97 K CB 0.110 32.644 32.500 0.055 0.000 0.753 97 K HN 0.167 nan 8.250 nan 0.000 0.466 98 E N 0.980 121.178 120.200 -0.002 0.000 2.398 98 E HA 0.063 4.413 4.350 0.000 0.000 0.263 98 E C -0.281 176.294 176.600 -0.042 0.000 1.046 98 E CA -0.079 56.311 56.400 -0.016 0.000 0.908 98 E CB 0.801 30.500 29.700 -0.002 0.000 0.963 98 E HN 0.138 nan 8.360 nan 0.000 0.431 99 A N 3.411 126.195 122.820 -0.059 0.000 2.462 99 A HA 0.050 4.370 4.320 0.000 0.000 0.243 99 A C 0.566 178.125 177.584 -0.042 0.000 1.076 99 A CA -0.344 51.651 52.037 -0.069 0.000 0.773 99 A CB 0.015 18.965 19.000 -0.082 0.000 1.010 99 A HN 0.759 nan 8.150 nan 0.000 0.493 100 N N 0.451 119.127 118.700 -0.039 0.000 2.708 100 N HA -0.219 4.521 4.740 0.000 0.000 0.249 100 N C 0.334 175.833 175.510 -0.017 0.000 1.097 100 N CA 1.439 54.473 53.050 -0.026 0.000 0.710 100 N CB -1.923 36.550 38.487 -0.023 0.000 1.032 100 N HN 1.527 nan 8.380 nan 0.000 0.551 101 S N -2.507 113.184 115.700 -0.016 0.000 3.491 101 S HA -0.291 4.180 4.470 0.000 0.000 0.371 101 S C 0.292 174.889 174.600 -0.004 0.000 0.980 101 S CA 1.448 59.643 58.200 -0.008 0.000 1.204 101 S CB -1.504 61.693 63.200 -0.006 0.000 0.915 101 S HN 0.593 nan 8.310 nan 0.000 0.482 102 E N 1.225 121.421 120.200 -0.006 0.000 2.376 102 E HA 0.387 4.737 4.350 0.000 0.000 0.254 102 E C 0.337 176.941 176.600 0.007 0.000 1.213 102 E CA -0.618 55.782 56.400 -0.001 0.000 0.945 102 E CB 0.456 30.154 29.700 -0.004 0.000 1.057 102 E HN 0.438 nan 8.360 nan 0.000 0.479 103 K N 1.190 121.598 120.400 0.013 0.000 2.877 103 K HA 0.104 4.424 4.320 0.000 0.000 0.176 103 K C 0.400 177.020 176.600 0.033 0.000 1.075 103 K CA 0.038 56.338 56.287 0.023 0.000 0.939 103 K CB 0.881 33.396 32.500 0.025 0.000 1.237 103 K HN 0.572 nan 8.250 nan 0.000 0.607 104 T N -2.083 112.489 114.554 0.030 0.000 2.937 104 T HA -0.089 4.261 4.350 0.000 0.000 0.260 104 T C 0.826 175.563 174.700 0.062 0.000 1.051 104 T CA 0.251 62.374 62.100 0.038 0.000 1.141 104 T CB -0.221 68.659 68.868 0.019 0.000 0.879 104 T HN 0.453 nan 8.240 nan 0.000 0.459 105 N N 2.842 121.568 118.700 0.045 0.000 2.714 105 N HA -0.154 4.586 4.740 0.000 0.000 0.253 105 N C -0.872 174.658 175.510 0.033 0.000 1.024 105 N CA 0.857 53.919 53.050 0.020 0.000 0.726 105 N CB -1.479 36.991 38.487 -0.027 0.000 0.908 105 N HN 0.651 nan 8.380 nan 0.000 0.542 106 N N 0.577 119.314 118.700 0.061 0.000 2.607 106 N HA 0.574 5.314 4.740 0.000 0.000 0.271 106 N C -0.415 175.163 175.510 0.113 0.000 1.142 106 N CA 0.545 53.638 53.050 0.071 0.000 0.810 106 N CB 1.018 39.520 38.487 0.026 0.000 1.306 106 N HN 0.513 nan 8.380 nan 0.000 0.536 107 G N 1.760 110.670 108.800 0.183 0.000 2.337 107 G HA2 0.199 4.159 3.960 0.000 0.000 0.310 107 G HA3 0.199 4.159 3.960 0.000 0.000 0.310 107 G C -1.962 173.104 174.900 0.276 0.000 1.534 107 G CA -0.852 44.381 45.100 0.222 0.000 0.982 107 G HN 0.269 nan 8.290 nan 0.000 0.672 108 I N 1.145 121.844 120.570 0.215 0.000 2.509 108 I HA 0.400 4.570 4.170 0.000 0.000 0.293 108 I C -0.162 175.852 176.117 -0.172 0.000 1.020 108 I CA -0.639 60.661 61.300 -0.000 0.000 1.088 108 I CB 1.995 39.955 38.000 -0.067 0.000 1.267 108 I HN 0.769 nan 8.210 nan 0.000 0.430 109 H N 6.006 124.757 119.070 -0.532 0.000 2.476 109 H HA 0.493 5.049 4.556 0.000 0.000 0.328 109 H C -1.640 173.256 175.328 -0.721 0.000 1.073 109 H CA -0.345 55.293 56.048 -0.684 0.000 1.229 109 H CB 1.182 30.636 29.762 -0.513 0.000 1.432 109 H HN 0.428 nan 8.280 nan 0.000 0.477 110 Y N 2.860 123.040 120.300 -0.199 0.000 2.598 110 Y HA 0.470 5.021 4.550 0.000 0.000 0.340 110 Y C 0.056 175.852 175.900 -0.172 0.000 1.038 110 Y CA -0.997 57.020 58.100 -0.140 0.000 1.100 110 Y CB 1.702 40.263 38.460 0.167 0.000 1.281 110 Y HN 0.498 nan 8.280 nan 0.000 0.488 111 R N 1.550 122.059 120.500 0.014 0.000 2.621 111 R HA 0.697 5.038 4.340 0.000 0.000 0.292 111 R C -1.773 174.531 176.300 0.007 0.000 0.969 111 R CA -0.815 55.293 56.100 0.013 0.000 0.887 111 R CB 1.886 32.149 30.300 -0.061 0.000 1.180 111 R HN 0.589 nan 8.270 nan 0.000 0.450 112 L N 2.099 123.322 121.223 0.000 0.000 2.362 112 L HA 0.465 4.805 4.340 0.000 0.000 0.271 112 L C -0.396 176.439 176.870 -0.059 0.000 1.002 112 L CA -0.810 53.980 54.840 -0.084 0.000 0.818 112 L CB 2.176 44.126 42.059 -0.181 0.000 1.298 112 L HN 0.464 nan 8.230 nan 0.000 0.420 113 Q N 3.285 123.032 119.800 -0.089 0.000 2.307 113 Q HA 0.651 4.991 4.340 0.000 0.000 0.262 113 Q C -1.688 174.243 176.000 -0.114 0.000 0.961 113 Q CA -0.514 55.245 55.803 -0.072 0.000 0.882 113 Q CB 1.523 30.219 28.738 -0.070 0.000 1.264 113 Q HN 0.564 nan 8.270 nan 0.000 0.446 114 L N 4.116 125.286 121.223 -0.089 0.000 2.362 114 L HA 0.563 4.903 4.340 0.000 0.000 0.271 114 L C -1.126 175.668 176.870 -0.127 0.000 1.002 114 L CA -1.189 53.549 54.840 -0.171 0.000 0.818 114 L CB 1.874 43.816 42.059 -0.195 0.000 1.298 114 L HN 0.564 nan 8.230 nan 0.000 0.420 115 L N 2.687 123.781 121.223 -0.214 0.000 2.343 115 L HA 0.504 4.844 4.340 0.000 0.000 0.278 115 L C -1.082 175.694 176.870 -0.156 0.000 0.996 115 L CA -0.004 54.770 54.840 -0.110 0.000 0.831 115 L CB 0.961 42.947 42.059 -0.122 0.000 1.232 115 L HN 0.270 nan 8.230 nan 0.000 0.413 116 Y N 2.495 122.783 120.300 -0.021 0.000 2.316 116 Y HA 0.251 4.801 4.550 0.000 0.000 0.324 116 Y C 1.837 177.749 175.900 0.020 0.000 1.267 116 Y CA 0.176 58.282 58.100 0.011 0.000 1.311 116 Y CB 1.465 39.936 38.460 0.018 0.000 1.267 116 Y HN 0.699 nan 8.280 nan 0.000 0.516 117 S N 0.732 116.549 115.700 0.195 0.000 2.419 117 S HA -0.206 4.264 4.470 0.000 0.000 0.235 117 S C 1.372 176.031 174.600 0.099 0.000 1.019 117 S CA 1.544 59.818 58.200 0.125 0.000 0.982 117 S CB -0.461 62.806 63.200 0.112 0.000 0.789 117 S HN 0.773 nan 8.310 nan 0.000 0.490 118 N N 0.786 119.553 118.700 0.112 0.000 2.461 118 N HA 0.165 4.905 4.740 0.000 0.000 0.188 118 N C 1.056 176.598 175.510 0.053 0.000 1.134 118 N CA 0.845 53.937 53.050 0.069 0.000 0.878 118 N CB -0.569 37.949 38.487 0.052 0.000 0.972 118 N HN 0.352 nan 8.380 nan 0.000 0.456 119 G N -0.217 108.623 108.800 0.065 0.000 2.199 119 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 119 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 119 G C -0.044 174.873 174.900 0.029 0.000 0.982 119 G CA 0.199 45.320 45.100 0.035 0.000 0.632 119 G HN 0.409 nan 8.290 nan 0.000 0.529 120 I N 1.326 121.928 120.570 0.053 0.000 2.634 120 I HA 0.336 4.506 4.170 0.000 0.000 0.284 120 I C 1.127 177.313 176.117 0.115 0.000 1.124 120 I CA 0.020 61.341 61.300 0.034 0.000 1.417 120 I CB 0.546 38.538 38.000 -0.013 0.000 1.396 120 I HN 0.093 nan 8.210 nan 0.000 0.571 121 R N 3.466 123.999 120.500 0.056 0.000 2.732 121 R HA 0.708 5.048 4.340 0.000 0.000 0.278 121 R C -0.602 175.748 176.300 0.083 0.000 0.976 121 R CA -0.746 55.398 56.100 0.074 0.000 0.963 121 R CB 2.146 32.446 30.300 0.001 0.000 1.150 121 R HN 0.746 nan 8.270 nan 0.000 0.478 122 T N -2.331 112.293 114.554 0.117 0.000 2.883 122 T HA 0.318 4.668 4.350 0.000 0.000 0.301 122 T C -0.917 173.829 174.700 0.077 0.000 1.158 122 T CA -0.985 61.182 62.100 0.111 0.000 1.007 122 T CB 2.139 71.122 68.868 0.190 0.000 1.186 122 T HN 0.552 nan 8.240 nan 0.000 0.499 123 E N 0.941 121.183 120.200 0.070 0.000 2.129 123 E HA 0.402 4.752 4.350 0.000 0.000 0.268 123 E C -1.196 175.462 176.600 0.096 0.000 0.900 123 E CA -0.575 55.860 56.400 0.058 0.000 0.755 123 E CB 1.228 30.952 29.700 0.039 0.000 1.117 123 E HN 0.571 nan 8.360 nan 0.000 0.410 124 Q N 4.036 123.903 119.800 0.112 0.000 2.327 124 Q HA 0.207 4.547 4.340 0.000 0.000 0.270 124 Q C -1.316 174.813 176.000 0.214 0.000 1.022 124 Q CA -0.633 55.275 55.803 0.175 0.000 0.773 124 Q CB 1.190 30.045 28.738 0.195 0.000 1.251 124 Q HN 0.414 nan 8.270 nan 0.000 0.457 125 D N 3.024 123.573 120.400 0.248 0.000 2.414 125 D HA 0.223 4.863 4.640 0.000 0.000 0.242 125 D C -0.949 175.584 176.300 0.388 0.000 1.129 125 D CA 0.651 54.832 54.000 0.303 0.000 0.885 125 D CB 0.514 41.513 40.800 0.331 0.000 1.198 125 D HN 0.460 nan 8.370 nan 0.000 0.437 126 F N 1.907 121.920 119.950 0.105 0.000 2.604 126 F HA 0.284 4.811 4.527 0.000 0.000 0.316 126 F C -1.673 174.177 175.800 0.085 0.000 1.136 126 F CA -0.681 57.432 58.000 0.189 0.000 0.989 126 F CB 1.128 40.254 39.000 0.210 0.000 1.258 126 F HN 0.187 nan 8.300 nan 0.000 0.451 127 Y N 4.386 124.651 120.300 -0.058 0.000 2.446 127 Y HA 0.730 5.280 4.550 0.000 0.000 0.345 127 Y C -0.850 175.066 175.900 0.026 0.000 0.984 127 Y CA -1.266 56.873 58.100 0.065 0.000 1.058 127 Y CB 2.219 40.662 38.460 -0.030 0.000 1.220 127 Y HN 0.287 nan 8.280 nan 0.000 0.455 128 V N 4.491 124.606 119.914 0.333 0.000 2.444 128 V HA 0.623 4.743 4.120 0.000 0.000 0.294 128 V C -0.449 175.792 176.094 0.246 0.000 1.022 128 V CA -0.932 61.534 62.300 0.276 0.000 0.850 128 V CB 1.511 33.593 31.823 0.432 0.000 0.992 128 V HN 0.771 nan 8.190 nan 0.000 0.426 129 R N 4.315 124.909 120.500 0.157 0.000 2.774 129 R HA 0.718 5.058 4.340 0.000 0.000 0.272 129 R C -1.638 174.696 176.300 0.056 0.000 1.000 129 R CA -0.976 55.191 56.100 0.112 0.000 0.906 129 R CB 2.485 32.828 30.300 0.072 0.000 1.227 129 R HN 0.473 nan 8.270 nan 0.000 0.468 130 L N 3.335 124.555 121.223 -0.005 0.000 2.317 130 L HA 0.632 4.972 4.340 0.000 0.000 0.281 130 L C 0.060 176.854 176.870 -0.127 0.000 1.024 130 L CA -0.872 53.909 54.840 -0.098 0.000 0.810 130 L CB 1.383 43.282 42.059 -0.266 0.000 1.240 130 L HN 0.579 nan 8.230 nan 0.000 0.427 131 I N -2.029 118.497 120.570 -0.074 0.000 2.957 131 I HA 0.510 4.681 4.170 0.000 0.000 0.310 131 I C -0.618 175.529 176.117 0.049 0.000 1.063 131 I CA -0.865 60.417 61.300 -0.030 0.000 1.033 131 I CB 2.252 40.252 38.000 -0.000 0.000 1.230 131 I HN 0.441 nan 8.210 nan 0.000 0.447 132 D N 3.047 123.494 120.400 0.078 0.000 2.351 132 D HA 0.159 4.800 4.640 0.000 0.000 0.251 132 D C 0.161 176.518 176.300 0.095 0.000 1.137 132 D CA 0.118 54.207 54.000 0.148 0.000 0.879 132 D CB 1.477 42.344 40.800 0.110 0.000 1.181 132 D HN 0.753 nan 8.370 nan 0.000 0.448 136 K N 0.732 121.146 120.400 0.024 0.000 3.467 136 K HA -0.108 4.212 4.320 0.000 0.000 0.309 136 K C -0.377 176.230 176.600 0.011 0.000 1.350 136 K CA 1.001 57.299 56.287 0.018 0.000 0.934 136 K CB -1.677 30.831 32.500 0.014 0.000 1.312 136 K HN 0.643 nan 8.250 nan 0.000 0.461 137 Q N 0.077 119.884 119.800 0.012 0.000 2.221 137 Q HA 0.581 4.921 4.340 0.000 0.000 0.242 137 Q C 0.324 176.319 176.000 -0.008 0.000 0.940 137 Q CA -0.059 55.745 55.803 0.003 0.000 0.896 137 Q CB 1.001 29.742 28.738 0.005 0.000 1.226 137 Q HN 0.269 nan 8.270 nan 0.000 0.463 138 A N 2.447 125.256 122.820 -0.018 0.000 2.546 138 A HA 0.125 4.445 4.320 0.000 0.000 0.243 138 A C 0.217 177.774 177.584 -0.046 0.000 1.063 138 A CA -0.347 51.669 52.037 -0.034 0.000 0.757 138 A CB -0.132 18.853 19.000 -0.025 0.000 0.991 138 A HN 0.526 nan 8.150 nan 0.000 0.503 139 I N 2.716 123.224 120.570 -0.104 0.000 2.752 139 I HA 0.038 4.208 4.170 0.000 0.000 0.287 139 I C 0.414 176.491 176.117 -0.066 0.000 1.188 139 I CA 0.291 61.509 61.300 -0.136 0.000 1.427 139 I CB 0.645 38.409 38.000 -0.394 0.000 1.365 139 I HN 0.313 nan 8.210 nan 0.000 0.585 140 V N 7.663 127.559 119.914 -0.031 0.000 2.427 140 V HA 0.130 4.250 4.120 0.000 0.000 0.286 140 V C -0.164 175.941 176.094 0.019 0.000 1.034 140 V CA -0.904 61.401 62.300 0.009 0.000 0.893 140 V CB 1.206 33.032 31.823 0.006 0.000 0.982 140 V HN 0.517 nan 8.190 nan 0.000 0.452 141 Y N 4.131 124.412 120.300 -0.033 0.000 2.677 141 Y HA 0.083 4.633 4.550 0.000 0.000 0.335 141 Y C 0.982 176.875 175.900 -0.012 0.000 1.162 141 Y CA 0.466 58.551 58.100 -0.025 0.000 1.483 141 Y CB 0.355 38.796 38.460 -0.031 0.000 1.209 141 Y HN 0.763 nan 8.280 nan 0.000 0.528 142 E N 4.101 123.895 120.200 -0.675 0.000 2.887 142 E HA 0.207 4.557 4.350 0.000 0.000 0.206 142 E C 0.555 176.812 176.600 -0.572 0.000 0.983 142 E CA -0.218 55.908 56.400 -0.457 0.000 1.141 142 E CB 0.513 30.091 29.700 -0.204 0.000 1.061 142 E HN 0.864 nan 8.360 nan 0.000 0.468 143 G N 1.450 109.555 108.800 -1.158 0.000 2.588 143 G HA2 0.090 4.050 3.960 0.000 0.000 0.281 143 G HA3 0.090 4.050 3.960 0.000 0.000 0.281 143 G C 0.458 175.263 174.900 -0.158 0.000 1.236 143 G CA -0.177 44.595 45.100 -0.546 0.000 0.969 143 G HN 0.099 nan 8.290 nan 0.000 0.504 144 Q N 0.162 119.971 119.800 0.017 0.000 2.129 144 Q HA 0.134 4.474 4.340 0.000 0.000 0.274 144 Q C -0.601 175.457 176.000 0.096 0.000 0.854 144 Q CA -0.496 55.347 55.803 0.067 0.000 1.123 144 Q CB 0.156 28.905 28.738 0.019 0.000 1.226 144 Q HN 0.491 nan 8.270 nan 0.000 0.454 145 D N 1.924 122.425 120.400 0.169 0.000 2.400 145 D HA 0.024 4.664 4.640 0.000 0.000 0.238 145 D C 0.616 176.949 176.300 0.057 0.000 1.157 145 D CA 0.266 54.330 54.000 0.107 0.000 0.889 145 D CB 1.215 42.090 40.800 0.126 0.000 1.199 145 D HN 0.170 nan 8.370 nan 0.000 0.436 146 K N 1.619 122.034 120.400 0.024 0.000 2.029 146 K HA -0.084 4.236 4.320 0.000 0.000 0.205 146 K C 0.901 177.498 176.600 -0.006 0.000 1.042 146 K CA 0.019 56.312 56.287 0.011 0.000 0.949 146 K CB -0.279 32.225 32.500 0.006 0.000 0.740 146 K HN 0.271 nan 8.250 nan 0.000 0.442 147 N N 2.574 121.262 118.700 -0.020 0.000 2.438 147 N HA 0.008 4.748 4.740 0.000 0.000 0.267 147 N C -2.088 173.383 175.510 -0.065 0.000 1.222 147 N CA -1.608 51.419 53.050 -0.037 0.000 0.930 147 N CB 1.101 39.563 38.487 -0.041 0.000 1.083 147 N HN -0.120 nan 8.380 nan 0.000 0.476 148 P HA -0.054 nan 4.420 nan 0.000 0.225 148 P C -0.034 177.178 177.300 -0.146 0.000 1.148 148 P CA 0.978 64.022 63.100 -0.092 0.000 0.779 148 P CB 0.253 31.918 31.700 -0.058 0.000 0.780 152 R N -0.165 119.723 120.500 -1.021 0.000 2.739 152 R HA 0.544 4.884 4.340 0.000 0.000 0.271 152 R C 0.342 176.560 176.300 -0.137 0.000 1.010 152 R CA -0.673 55.153 56.100 -0.457 0.000 0.897 152 R CB 1.683 31.747 30.300 -0.393 0.000 1.236 152 R HN 0.004 nan 8.270 nan 0.000 0.466 153 V N 1.258 121.194 119.914 0.037 0.000 2.488 153 V HA 0.069 4.189 4.120 0.000 0.000 0.246 153 V C 0.570 176.726 176.094 0.102 0.000 1.046 153 V CA 1.156 63.518 62.300 0.104 0.000 1.053 153 V CB -0.060 31.788 31.823 0.040 0.000 0.679 153 V HN 0.423 nan 8.190 nan 0.000 0.458 154 L N 0.450 121.743 121.223 0.118 0.000 2.385 154 L HA 0.572 4.912 4.340 0.000 0.000 0.273 154 L C -1.119 175.879 176.870 0.214 0.000 0.990 154 L CA -0.194 54.775 54.840 0.216 0.000 0.821 154 L CB 1.979 44.219 42.059 0.301 0.000 1.279 154 L HN 0.088 nan 8.230 nan 0.000 0.412 155 L N 1.597 122.948 121.223 0.213 0.000 2.354 155 L HA 0.655 4.995 4.340 0.000 0.000 0.264 155 L C 0.332 177.385 176.870 0.306 0.000 1.008 155 L CA -0.664 54.306 54.840 0.217 0.000 0.819 155 L CB 2.433 44.519 42.059 0.044 0.000 1.339 155 L HN 0.591 nan 8.230 nan 0.000 0.420 156 T N -4.170 110.584 114.554 0.333 0.000 2.881 156 T HA 0.168 4.518 4.350 0.000 0.000 0.278 156 T C 0.881 175.757 174.700 0.293 0.000 0.982 156 T CA -0.157 62.087 62.100 0.240 0.000 0.989 156 T CB 1.094 69.925 68.868 -0.062 0.000 1.058 156 T HN 0.743 nan 8.240 nan 0.000 0.529 157 H N -0.136 119.105 119.070 0.285 0.000 2.353 157 H HA -0.053 4.503 4.556 0.000 0.000 0.300 157 H C 2.083 177.474 175.328 0.105 0.000 1.090 157 H CA 2.230 58.446 56.048 0.280 0.000 1.327 157 H CB -0.106 29.673 29.762 0.027 0.000 1.383 157 H HN 0.854 nan 8.280 nan 0.000 0.508 158 E N -0.282 119.901 120.200 -0.028 0.000 2.160 158 E HA -0.148 4.203 4.350 0.000 0.000 0.195 158 E C 0.532 177.070 176.600 -0.103 0.000 0.991 158 E CA 0.624 56.975 56.400 -0.082 0.000 0.810 158 E CB -0.022 29.639 29.700 -0.065 0.000 0.742 158 E HN 0.422 nan 8.360 nan 0.000 0.466 162 S N 3.074 118.748 115.700 -0.043 0.000 2.368 162 S HA -0.253 4.218 4.470 0.000 0.000 0.226 162 S C 1.854 176.445 174.600 -0.015 0.000 1.044 162 S CA 2.154 60.341 58.200 -0.022 0.000 1.062 162 S CB -0.254 62.941 63.200 -0.009 0.000 0.931 162 S HN 0.892 nan 8.310 nan 0.000 0.440 163 R N -0.062 120.434 120.500 -0.006 0.000 2.075 163 R HA -0.016 4.324 4.340 0.000 0.000 0.232 163 R C 2.365 178.669 176.300 0.007 0.000 1.126 163 R CA 1.440 57.544 56.100 0.007 0.000 0.963 163 R CB -0.454 29.860 30.300 0.022 0.000 0.858 163 R HN 0.415 nan 8.270 nan 0.000 0.435 164 C N -0.732 118.570 119.300 0.004 0.000 2.450 164 C HA -0.047 4.413 4.460 0.000 0.000 0.279 164 C C 2.717 177.704 174.990 -0.005 0.000 1.335 164 C CA 0.100 59.122 59.018 0.007 0.000 1.749 164 C CB -0.798 26.947 27.740 0.007 0.000 1.963 164 C HN 0.671 nan 8.230 nan 0.000 0.501 165 C N 0.697 119.987 119.300 -0.015 0.000 2.435 165 C HA -0.091 4.369 4.460 0.000 0.000 0.279 165 C C 1.870 176.861 174.990 0.001 0.000 1.321 165 C CA 1.079 60.093 59.018 -0.006 0.000 1.752 165 C CB -1.175 26.558 27.740 -0.011 0.000 1.959 165 C HN 0.601 nan 8.230 nan 0.000 0.500 166 D N 0.539 120.939 120.400 -0.001 0.000 2.328 166 D HA 0.005 4.645 4.640 0.000 0.000 0.226 166 D C 0.895 177.196 176.300 0.002 0.000 1.066 166 D CA 0.392 54.393 54.000 0.001 0.000 0.861 166 D CB -0.136 40.665 40.800 0.000 0.000 0.912 166 D HN 0.390 nan 8.370 nan 0.000 0.521 167 K N -0.150 120.251 120.400 0.003 0.000 3.341 167 K HA -0.194 4.127 4.320 0.000 0.000 0.305 167 K C -0.021 176.579 176.600 -0.000 0.000 1.270 167 K CA 0.637 56.925 56.287 0.002 0.000 0.897 167 K CB -1.933 30.568 32.500 0.002 0.000 1.264 167 K HN 0.347 nan 8.250 nan 0.000 0.468 168 K N 1.739 122.140 120.400 0.001 0.000 2.185 168 K HA 0.223 4.544 4.320 0.000 0.000 0.271 168 K C 0.735 177.335 176.600 -0.001 0.000 1.013 168 K CA 0.033 56.320 56.287 -0.000 0.000 0.943 168 K CB 0.757 33.258 32.500 0.001 0.000 0.998 168 K HN 0.251 nan 8.250 nan 0.000 0.468 169 S N 0.367 116.062 115.700 -0.007 0.000 2.561 169 S HA -0.043 4.428 4.470 0.000 0.000 0.294 169 S C -0.006 174.589 174.600 -0.008 0.000 1.294 169 S CA -0.776 57.416 58.200 -0.013 0.000 1.055 169 S CB 0.317 63.505 63.200 -0.020 0.000 0.819 169 S HN 0.665 nan 8.310 nan 0.000 0.503 170 C N 3.275 122.565 119.300 -0.017 0.000 2.505 170 C HA 0.698 5.158 4.460 0.000 0.000 0.342 170 C C 1.425 176.375 174.990 -0.067 0.000 1.121 170 C CA -0.054 58.957 59.018 -0.011 0.000 1.306 170 C CB 0.359 28.131 27.740 0.054 0.000 1.897 170 C HN 1.123 nan 8.230 nan 0.000 0.446 171 G N 3.437 112.192 108.800 -0.074 0.000 2.422 171 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 171 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 171 G C 1.335 176.127 174.900 -0.180 0.000 1.140 171 G CA 0.643 45.677 45.100 -0.109 0.000 0.775 171 G HN 0.783 nan 8.290 nan 0.000 0.545 172 N N 0.253 118.828 118.700 -0.208 0.000 2.270 172 N HA -0.042 4.698 4.740 0.000 0.000 0.181 172 N C 2.175 177.281 175.510 -0.672 0.000 1.016 172 N CA 0.404 53.231 53.050 -0.370 0.000 0.870 172 N CB -0.201 38.118 38.487 -0.281 0.000 0.979 172 N HN 0.338 nan 8.380 nan 0.000 0.431 173 R N 1.303 121.434 120.500 -0.615 0.000 2.091 173 R HA -0.110 4.230 4.340 0.000 0.000 0.238 173 R C 1.623 177.674 176.300 -0.416 0.000 1.136 173 R CA 1.398 57.170 56.100 -0.546 0.000 0.959 173 R CB -0.173 30.036 30.300 -0.151 0.000 0.856 173 R HN 0.085 nan 8.270 nan 0.000 0.437 174 N N 0.519 119.028 118.700 -0.318 0.000 2.443 174 N HA -0.144 4.596 4.740 0.000 0.000 0.184 174 N C 1.053 176.336 175.510 -0.378 0.000 1.037 174 N CA 1.151 54.030 53.050 -0.284 0.000 0.896 174 N CB 0.097 38.465 38.487 -0.199 0.000 0.959 174 N HN 0.278 nan 8.380 nan 0.000 0.442 175 E N -1.088 118.833 120.200 -0.466 0.000 2.190 175 E HA 0.040 4.391 4.350 0.000 0.000 0.191 175 E C 0.257 176.296 176.600 -0.936 0.000 0.978 175 E CA 0.869 56.938 56.400 -0.552 0.000 0.839 175 E CB -0.035 29.403 29.700 -0.437 0.000 0.787 175 E HN 0.475 nan 8.360 nan 0.000 0.473 176 T N 0.426 114.404 114.554 -0.960 0.000 3.317 176 T HA 0.351 4.701 4.350 0.000 0.000 0.361 176 T C -2.755 171.525 174.700 -0.699 0.000 1.499 176 T CA -1.900 59.489 62.100 -1.185 0.000 1.529 176 T CB 1.600 69.731 68.868 -1.227 0.000 0.997 176 T HN -0.184 nan 8.240 nan 0.000 0.624 177 P HA 0.339 nan 4.420 nan 0.000 0.276 177 P C 0.643 177.884 177.300 -0.100 0.000 1.252 177 P CA -0.422 62.522 63.100 -0.259 0.000 0.802 177 P CB 1.275 32.843 31.700 -0.221 0.000 1.035 178 S N -0.734 114.911 115.700 -0.092 0.000 2.377 178 S HA -0.023 4.448 4.470 0.000 0.000 0.223 178 S C 0.346 175.000 174.600 0.091 0.000 1.030 178 S CA 0.901 59.041 58.200 -0.100 0.000 0.970 178 S CB -0.541 62.433 63.200 -0.376 0.000 0.830 178 S HN 0.547 nan 8.310 nan 0.000 0.473 179 D N 3.300 123.729 120.400 0.048 0.000 2.383 179 D HA 0.253 4.894 4.640 0.000 0.000 0.252 179 D C -2.331 173.904 176.300 -0.109 0.000 1.166 179 D CA -1.570 52.456 54.000 0.044 0.000 0.879 179 D CB 0.425 41.219 40.800 -0.009 0.000 1.164 179 D HN 0.161 nan 8.370 nan 0.000 0.462 180 P HA 0.007 nan 4.420 nan 0.000 0.269 180 P C -0.358 176.698 177.300 -0.408 0.000 1.215 180 P CA -0.364 62.360 63.100 -0.626 0.000 0.780 180 P CB 0.695 31.578 31.700 -1.361 0.000 0.898 181 V N 3.928 123.633 119.914 -0.349 0.000 2.432 181 V HA 0.220 4.340 4.120 0.000 0.000 0.275 181 V C 0.774 176.743 176.094 -0.208 0.000 1.043 181 V CA -0.480 61.700 62.300 -0.200 0.000 0.925 181 V CB 0.577 32.354 31.823 -0.076 0.000 0.985 181 V HN 0.337 nan 8.190 nan 0.000 0.466 182 I N 6.142 126.610 120.570 -0.170 0.000 2.371 182 I HA 0.381 4.551 4.170 0.000 0.000 0.290 182 I C -0.243 175.829 176.117 -0.075 0.000 1.028 182 I CA 0.130 61.343 61.300 -0.145 0.000 1.345 182 I CB 0.764 38.663 38.000 -0.169 0.000 1.407 182 I HN 0.421 nan 8.210 nan 0.000 0.501 183 I N 6.037 126.607 120.570 -0.001 0.000 2.411 183 I HA 0.221 4.391 4.170 0.000 0.000 0.284 183 I C -0.461 175.762 176.117 0.176 0.000 1.012 183 I CA -0.422 60.925 61.300 0.078 0.000 1.119 183 I CB 1.240 39.307 38.000 0.112 0.000 1.261 183 I HN 0.616 nan 8.210 nan 0.000 0.448 184 D N 6.243 126.708 120.400 0.108 0.000 2.772 184 D HA -0.214 4.426 4.640 0.000 0.000 0.233 184 D C 0.946 177.277 176.300 0.052 0.000 1.143 184 D CA 0.711 54.793 54.000 0.137 0.000 0.700 184 D CB -0.553 40.420 40.800 0.287 0.000 1.076 184 D HN 0.817 nan 8.370 nan 0.000 0.430 185 R N -2.895 117.533 120.500 -0.120 0.000 3.961 185 R HA -0.289 4.051 4.340 0.000 0.000 0.457 185 R C 0.986 176.835 176.300 -0.752 0.000 0.854 185 R CA 2.070 57.922 56.100 -0.412 0.000 1.601 185 R CB -1.745 28.267 30.300 -0.480 0.000 2.259 185 R HN 0.366 nan 8.270 nan 0.000 0.486 186 F N -1.335 118.389 119.950 -0.376 0.000 2.817 186 F HA 0.376 4.903 4.527 0.000 0.000 0.333 186 F C 0.294 175.654 175.800 -0.733 0.000 1.085 186 F CA -0.319 57.309 58.000 -0.619 0.000 1.170 186 F CB 0.710 39.222 39.000 -0.813 0.000 1.066 186 F HN -0.193 nan 8.300 nan 0.000 0.564 187 F N 0.580 120.545 119.950 0.025 0.000 2.556 187 F HA 0.685 5.212 4.527 0.000 0.000 0.327 187 F C -0.436 175.311 175.800 -0.087 0.000 1.059 187 F CA -1.466 56.533 58.000 -0.002 0.000 0.953 187 F CB 1.540 40.559 39.000 0.032 0.000 1.227 187 F HN -0.437 nan 8.300 nan 0.000 0.478 188 L N 2.218 123.511 121.223 0.116 0.000 2.439 188 L HA 0.422 4.763 4.340 0.000 0.000 0.270 188 L C -0.831 175.951 176.870 -0.147 0.000 0.972 188 L CA -0.653 54.117 54.840 -0.115 0.000 0.836 188 L CB 2.259 44.219 42.059 -0.164 0.000 1.255 188 L HN 0.595 nan 8.230 nan 0.000 0.404 189 K N 3.070 123.270 120.400 -0.333 0.000 2.182 189 K HA 0.638 4.958 4.320 0.000 0.000 0.262 189 K C -1.567 174.611 176.600 -0.704 0.000 0.957 189 K CA -0.371 55.684 56.287 -0.387 0.000 0.842 189 K CB 1.251 33.563 32.500 -0.313 0.000 1.099 189 K HN 0.264 nan 8.250 nan 0.000 0.438 190 F N 3.691 123.175 119.950 -0.777 0.000 2.507 190 F HA 0.445 4.972 4.527 0.000 0.000 0.325 190 F C -0.727 174.623 175.800 -0.749 0.000 1.116 190 F CA -0.718 56.837 58.000 -0.742 0.000 0.930 190 F CB 1.215 39.544 39.000 -1.119 0.000 1.146 190 F HN 0.345 nan 8.300 nan 0.000 0.447 191 F N 4.438 124.331 119.950 -0.094 0.000 2.427 191 F HA 0.687 5.214 4.527 0.000 0.000 0.348 191 F C -0.554 175.263 175.800 0.028 0.000 1.125 191 F CA -0.612 57.352 58.000 -0.059 0.000 0.989 191 F CB 1.239 40.151 39.000 -0.146 0.000 1.165 191 F HN 0.164 nan 8.300 nan 0.000 0.442 192 L N 2.674 123.935 121.223 0.064 0.000 2.415 192 L HA 0.550 4.890 4.340 0.000 0.000 0.256 192 L C -0.896 176.037 176.870 0.104 0.000 1.010 192 L CA -1.065 53.807 54.840 0.054 0.000 0.826 192 L CB 2.998 44.948 42.059 -0.182 0.000 1.405 192 L HN 0.411 nan 8.230 nan 0.000 0.410 193 K N 0.461 120.964 120.400 0.172 0.000 2.259 193 K HA 0.517 4.837 4.320 0.000 0.000 0.252 193 K C -1.453 175.301 176.600 0.257 0.000 0.936 193 K CA -0.471 55.867 56.287 0.084 0.000 0.810 193 K CB 1.968 34.323 32.500 -0.243 0.000 1.143 193 K HN 0.615 nan 8.250 nan 0.000 0.427 194 C N 3.474 122.955 119.300 0.300 0.000 2.319 194 C HA 0.439 4.899 4.460 0.000 0.000 0.335 194 C C 0.348 175.410 174.990 0.119 0.000 1.274 194 C CA -0.510 58.648 59.018 0.234 0.000 1.806 194 C CB -0.155 27.717 27.740 0.220 0.000 2.329 194 C HN 0.964 nan 8.230 nan 0.000 0.524 195 N N 2.468 121.239 118.700 0.119 0.000 2.338 195 N HA 0.238 4.978 4.740 0.000 0.000 0.251 195 N C -0.742 174.875 175.510 0.177 0.000 1.199 195 N CA 0.132 53.254 53.050 0.119 0.000 0.879 195 N CB 0.145 38.694 38.487 0.103 0.000 1.159 195 N HN 0.841 nan 8.380 nan 0.000 0.514 196 Q N 0.208 120.099 119.800 0.151 0.000 2.274 196 Q HA 0.415 4.755 4.340 0.000 0.000 0.268 196 Q C -1.390 174.724 176.000 0.189 0.000 1.015 196 Q CA -0.679 55.203 55.803 0.132 0.000 0.775 196 Q CB 0.608 29.408 28.738 0.104 0.000 1.256 196 Q HN 0.040 nan 8.270 nan 0.000 0.442 197 N N 2.092 120.837 118.700 0.076 0.000 2.482 197 N HA 0.068 4.808 4.740 0.000 0.000 0.260 197 N C 0.412 175.922 175.510 0.001 0.000 1.236 197 N CA -0.044 52.993 53.050 -0.022 0.000 0.938 197 N CB 0.835 39.279 38.487 -0.073 0.000 1.128 197 N HN 0.773 nan 8.380 nan 0.000 0.448 198 C N 0.520 119.646 119.300 -0.290 0.000 2.413 198 C HA -0.036 4.424 4.460 0.000 0.000 0.276 198 C C 1.574 176.528 174.990 -0.060 0.000 1.236 198 C CA 0.491 59.307 59.018 -0.336 0.000 1.735 198 C CB -0.658 26.822 27.740 -0.433 0.000 2.031 198 C HN 0.507 nan 8.230 nan 0.000 0.474 199 L N -0.140 121.065 121.223 -0.029 0.000 2.491 199 L HA 0.546 4.887 4.340 0.000 0.000 0.264 199 L C -0.269 176.606 176.870 0.008 0.000 1.053 199 L CA -0.534 54.322 54.840 0.027 0.000 0.858 199 L CB 0.743 42.854 42.059 0.087 0.000 1.519 199 L HN 0.383 nan 8.230 nan 0.000 0.508 210 R N 2.569 123.033 120.500 -0.059 0.000 2.912 210 R HA 0.559 4.899 4.340 0.000 0.000 0.262 210 R C -0.962 175.322 176.300 -0.026 0.000 1.057 210 R CA -0.737 55.281 56.100 -0.137 0.000 0.981 210 R CB 0.847 31.118 30.300 -0.049 0.000 1.201 210 R HN 0.264 nan 8.270 nan 0.000 0.484 211 F N 0.187 120.132 119.950 -0.008 0.000 2.541 211 F HA 0.522 5.049 4.527 0.000 0.000 0.331 211 F C 0.408 176.161 175.800 -0.078 0.000 1.057 211 F CA -0.959 57.014 58.000 -0.045 0.000 0.975 211 F CB 1.023 39.981 39.000 -0.070 0.000 1.246 211 F HN 0.128 nan 8.300 nan 0.000 0.484 212 Q N 0.037 119.918 119.800 0.135 0.000 2.423 212 Q HA 0.599 4.939 4.340 0.000 0.000 0.278 212 Q C -1.579 174.398 176.000 -0.039 0.000 1.097 212 Q CA -1.126 54.671 55.803 -0.011 0.000 0.809 212 Q CB 3.174 31.893 28.738 -0.031 0.000 1.391 212 Q HN 0.321 nan 8.270 nan 0.000 0.428 213 V N 2.209 122.054 119.914 -0.115 0.000 2.432 213 V HA 0.218 4.338 4.120 0.000 0.000 0.271 213 V C -0.226 175.874 176.094 0.010 0.000 1.046 213 V CA -0.446 61.812 62.300 -0.070 0.000 0.945 213 V CB 1.080 32.788 31.823 -0.191 0.000 0.992 213 V HN 0.488 nan 8.190 nan 0.000 0.471 214 V N 6.141 126.072 119.914 0.030 0.000 2.481 214 V HA 0.454 4.574 4.120 0.000 0.000 0.286 214 V C 0.001 176.108 176.094 0.021 0.000 1.042 214 V CA -0.495 61.831 62.300 0.044 0.000 0.928 214 V CB 1.826 33.662 31.823 0.021 0.000 0.986 214 V HN 0.590 nan 8.190 nan 0.000 0.462 215 V N 4.427 124.336 119.914 -0.009 0.000 2.448 215 V HA 0.797 4.917 4.120 0.000 0.000 0.295 215 V C -0.034 175.943 176.094 -0.195 0.000 1.025 215 V CA -0.151 62.063 62.300 -0.144 0.000 0.859 215 V CB 1.761 33.487 31.823 -0.161 0.000 0.988 215 V HN 1.092 nan 8.190 nan 0.000 0.431 216 S N 1.481 116.989 115.700 -0.319 0.000 2.625 216 S HA 0.438 4.909 4.470 0.000 0.000 0.271 216 S C 0.399 174.901 174.600 -0.165 0.000 1.161 216 S CA 0.069 58.163 58.200 -0.176 0.000 0.820 216 S CB 1.860 65.016 63.200 -0.073 0.000 1.137 216 S HN 0.851 nan 8.310 nan 0.000 0.470 217 T N -1.707 112.848 114.554 0.002 0.000 3.065 217 T HA 0.309 4.660 4.350 0.000 0.000 0.252 217 T C 0.795 175.560 174.700 0.109 0.000 1.099 217 T CA 0.848 63.026 62.100 0.131 0.000 1.063 217 T CB -0.684 68.292 68.868 0.179 0.000 0.948 217 T HN 1.114 nan 8.240 nan 0.000 0.506 218 T N -2.022 112.447 114.554 -0.141 0.000 2.916 218 T HA 0.603 4.953 4.350 0.000 0.000 0.292 218 T C 0.899 175.089 174.700 -0.851 0.000 1.064 218 T CA -0.361 61.464 62.100 -0.458 0.000 1.011 218 T CB 1.738 70.363 68.868 -0.406 0.000 1.152 218 T HN -0.171 nan 8.240 nan 0.000 0.510 219 V N 0.517 119.780 119.914 -1.085 0.000 2.626 219 V HA 0.035 4.155 4.120 0.000 0.000 0.252 219 V C 0.921 176.779 176.094 -0.392 0.000 1.067 219 V CA 1.306 63.057 62.300 -0.916 0.000 1.081 219 V CB -1.060 30.374 31.823 -0.648 0.000 0.686 219 V HN 0.917 nan 8.190 nan 0.000 0.468 220 N N 0.138 118.653 118.700 -0.307 0.000 2.468 220 N HA 0.030 4.770 4.740 0.000 0.000 0.265 220 N C 0.771 176.208 175.510 -0.122 0.000 1.199 220 N CA 0.808 53.754 53.050 -0.173 0.000 0.928 220 N CB 1.598 39.992 38.487 -0.155 0.000 1.059 220 N HN 0.233 nan 8.380 nan 0.000 0.467 221 V N -0.209 119.660 119.914 -0.075 0.000 3.541 221 V HA 0.087 4.207 4.120 0.000 0.000 0.267 221 V C 0.655 176.738 176.094 -0.017 0.000 1.213 221 V CA 0.919 63.194 62.300 -0.041 0.000 1.149 221 V CB -0.418 31.389 31.823 -0.026 0.000 0.822 221 V HN 0.665 nan 8.190 nan 0.000 0.462 222 D N 0.230 120.619 120.400 -0.017 0.000 2.427 222 D HA 0.308 4.948 4.640 0.000 0.000 0.224 222 D C 1.024 177.340 176.300 0.027 0.000 1.157 222 D CA 0.602 54.604 54.000 0.004 0.000 0.828 222 D CB 0.352 41.152 40.800 0.001 0.000 0.974 222 D HN 0.418 nan 8.370 nan 0.000 0.498 223 G N -0.525 108.294 108.800 0.032 0.000 3.441 223 G HA2 0.156 4.116 3.960 0.000 0.000 0.195 223 G HA3 0.156 4.116 3.960 0.000 0.000 0.195 223 G C -0.338 174.703 174.900 0.236 0.000 1.633 223 G CA -0.694 44.473 45.100 0.112 0.000 0.895 223 G HN 0.337 nan 8.290 nan 0.000 0.654 224 H N 0.188 119.241 119.070 -0.029 0.000 2.788 224 H HA 0.423 4.980 4.556 0.000 0.000 0.254 224 H C -0.698 174.626 175.328 -0.007 0.000 1.541 224 H CA -0.686 55.359 56.048 -0.005 0.000 1.295 224 H CB 0.926 30.694 29.762 0.008 0.000 1.592 224 H HN -0.044 nan 8.280 nan 0.000 0.545 225 V N 4.476 124.450 119.914 0.100 0.000 2.498 225 V HA -0.006 4.114 4.120 0.000 0.000 0.279 225 V C 1.110 177.242 176.094 0.064 0.000 1.048 225 V CA -0.031 62.303 62.300 0.056 0.000 0.967 225 V CB 1.556 33.406 31.823 0.045 0.000 0.988 225 V HN 0.759 nan 8.190 nan 0.000 0.473 226 L N 3.654 124.908 121.223 0.053 0.000 2.425 226 L HA 0.558 4.898 4.340 0.000 0.000 0.215 226 L C 0.794 177.722 176.870 0.096 0.000 1.065 226 L CA 0.734 55.626 54.840 0.085 0.000 0.842 226 L CB 0.288 42.405 42.059 0.096 0.000 1.033 226 L HN 0.764 nan 8.230 nan 0.000 0.474 227 A N -0.553 122.318 122.820 0.085 0.000 2.605 227 A HA 0.662 4.982 4.320 0.000 0.000 0.294 227 A C -1.565 176.151 177.584 0.220 0.000 1.062 227 A CA -0.392 51.739 52.037 0.157 0.000 0.682 227 A CB 1.623 20.679 19.000 0.093 0.000 1.278 227 A HN -0.221 nan 8.150 nan 0.000 0.410 228 V N 1.833 121.909 119.914 0.269 0.000 2.577 228 V HA 0.615 4.735 4.120 0.000 0.000 0.303 228 V C 0.689 176.806 176.094 0.039 0.000 1.042 228 V CA -0.077 62.319 62.300 0.159 0.000 0.872 228 V CB 1.600 33.461 31.823 0.064 0.000 0.998 228 V HN 1.383 nan 8.190 nan 0.000 0.423 229 S N 3.105 118.632 115.700 -0.289 0.000 2.617 229 S HA 0.299 4.769 4.470 0.000 0.000 0.259 229 S C -0.036 174.329 174.600 -0.392 0.000 1.301 229 S CA -0.576 57.115 58.200 -0.848 0.000 0.984 229 S CB 0.599 63.108 63.200 -1.151 0.000 0.954 229 S HN 0.668 nan 8.310 nan 0.000 0.572 230 D N 1.292 121.462 120.400 -0.382 0.000 2.363 230 D HA 0.237 4.877 4.640 0.000 0.000 0.240 230 D C 0.509 176.702 176.300 -0.179 0.000 1.236 230 D CA 0.025 53.900 54.000 -0.209 0.000 0.927 230 D CB 0.053 40.753 40.800 -0.168 0.000 1.150 230 D HN 0.515 nan 8.370 nan 0.000 0.458 234 V N 6.384 125.855 119.914 -0.739 0.000 2.435 234 V HA 0.684 4.804 4.120 0.000 0.000 0.290 234 V C -0.663 174.986 176.094 -0.742 0.000 1.030 234 V CA -0.400 61.535 62.300 -0.609 0.000 0.881 234 V CB 1.625 33.297 31.823 -0.252 0.000 0.983 234 V HN 0.876 nan 8.190 nan 0.000 0.445 235 H N 1.734 120.477 119.070 -0.544 0.000 3.016 235 H HA 0.621 5.177 4.556 0.000 0.000 0.362 235 H C -0.640 174.583 175.328 -0.176 0.000 1.233 235 H CA -1.222 54.583 56.048 -0.406 0.000 1.124 235 H CB 1.125 30.620 29.762 -0.445 0.000 1.850 235 H HN 0.471 nan 8.280 nan 0.000 0.549 236 N N 1.571 120.292 118.700 0.036 0.000 2.908 236 N HA 0.207 4.947 4.740 0.000 0.000 0.316 236 N C -1.116 174.479 175.510 0.141 0.000 1.619 236 N CA -0.471 52.611 53.050 0.053 0.000 1.045 236 N CB -0.842 37.649 38.487 0.008 0.000 1.357 236 N HN 0.931 nan 8.380 nan 0.000 0.501 237 N N 0.000 118.905 118.700 0.342 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 53.160 53.050 0.184 0.000 0.885 237 N CB 0.000 38.556 38.487 0.116 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667