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 1nfz_1_B DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFTQLKL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.582 176.600 -0.030 0.000 1.382 4 E CA 0.000 56.349 56.400 -0.086 0.000 0.976 4 E CB 0.000 29.634 29.700 -0.111 0.000 0.812 5 H N -1.489 117.565 119.070 -0.027 0.000 2.960 5 H HA 0.795 5.351 4.556 0.000 0.000 0.303 5 H C -0.686 174.597 175.328 -0.076 0.000 1.412 5 H CA -0.725 55.289 56.048 -0.056 0.000 1.227 5 H CB 1.164 30.904 29.762 -0.038 0.000 1.912 5 H HN 0.326 nan 8.280 nan 0.000 0.583 6 V N -1.090 118.851 119.914 0.045 0.000 2.960 6 V HA 0.563 4.683 4.120 0.000 0.000 0.315 6 V C -0.243 175.946 176.094 0.158 0.000 1.087 6 V CA -1.155 61.156 62.300 0.018 0.000 0.982 6 V CB 1.811 33.473 31.823 -0.269 0.000 1.039 6 V HN 0.665 nan 8.190 nan 0.000 0.437 7 I N 3.574 124.260 120.570 0.194 0.000 2.297 7 I HA 0.340 4.510 4.170 0.000 0.000 0.291 7 I C -0.099 176.104 176.117 0.143 0.000 1.033 7 I CA -0.349 61.047 61.300 0.160 0.000 1.253 7 I CB 1.178 39.276 38.000 0.164 0.000 1.396 7 I HN 0.500 nan 8.210 nan 0.000 0.476 8 L N 7.342 128.617 121.223 0.086 0.000 2.426 8 L HA 0.363 4.703 4.340 0.000 0.000 0.271 8 L C -0.283 176.620 176.870 0.054 0.000 1.169 8 L CA -0.092 54.789 54.840 0.069 0.000 0.836 8 L CB 0.437 42.509 42.059 0.022 0.000 1.112 8 L HN 0.442 nan 8.230 nan 0.000 0.465 9 L N 3.041 124.290 121.223 0.043 0.000 2.370 9 L HA 0.456 4.796 4.340 0.000 0.000 0.266 9 L C -0.021 176.852 176.870 0.005 0.000 1.002 9 L CA -0.710 54.143 54.840 0.021 0.000 0.818 9 L CB 1.929 43.995 42.059 0.011 0.000 1.325 9 L HN 0.713 nan 8.230 nan 0.000 0.418 10 N N 1.078 119.779 118.700 0.002 0.000 2.431 10 N HA 0.321 5.061 4.740 0.000 0.000 0.289 10 N C 0.965 176.468 175.510 -0.011 0.000 1.277 10 N CA -0.203 52.844 53.050 -0.004 0.000 0.972 10 N CB 1.110 39.596 38.487 -0.002 0.000 1.143 10 N HN 0.641 nan 8.380 nan 0.000 0.578 11 A N -0.063 122.750 122.820 -0.012 0.000 1.940 11 A HA -0.222 4.098 4.320 0.000 0.000 0.219 11 A C 1.840 179.416 177.584 -0.014 0.000 1.176 11 A CA 1.557 53.585 52.037 -0.015 0.000 0.631 11 A CB -0.764 18.230 19.000 -0.011 0.000 0.814 11 A HN 0.763 nan 8.150 nan 0.000 0.446 12 Q N -1.303 118.493 119.800 -0.008 0.000 2.322 12 Q HA 0.375 4.715 4.340 0.000 0.000 0.203 12 Q C 0.955 176.952 176.000 -0.005 0.000 0.923 12 Q CA 0.592 56.392 55.803 -0.005 0.000 0.949 12 Q CB 0.099 28.837 28.738 0.000 0.000 1.039 12 Q HN 0.870 nan 8.270 nan 0.000 0.496 13 G N -0.325 108.469 108.800 -0.009 0.000 2.147 13 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 13 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 13 G C -0.079 174.825 174.900 0.007 0.000 1.005 13 G CA 0.106 45.202 45.100 -0.007 0.000 0.713 13 G HN 0.238 nan 8.290 nan 0.000 0.515 14 V N 1.335 121.253 119.914 0.008 0.000 2.439 14 V HA 0.479 4.599 4.120 0.000 0.000 0.282 14 V C -1.501 174.604 176.094 0.017 0.000 1.039 14 V CA -1.836 60.473 62.300 0.014 0.000 0.913 14 V CB 1.594 33.423 31.823 0.011 0.000 0.983 14 V HN 0.123 nan 8.190 nan 0.000 0.460 15 P HA 0.160 nan 4.420 nan 0.000 0.268 15 P C 0.572 177.883 177.300 0.018 0.000 1.205 15 P CA 0.150 63.267 63.100 0.028 0.000 0.771 15 P CB 0.607 32.328 31.700 0.035 0.000 0.858 16 T N -0.898 113.665 114.554 0.015 0.000 2.986 16 T HA 0.534 4.884 4.350 0.000 0.000 0.264 16 T C 0.581 175.280 174.700 -0.002 0.000 0.964 16 T CA 0.350 62.453 62.100 0.005 0.000 0.895 16 T CB -0.042 68.828 68.868 0.002 0.000 1.163 16 T HN 0.613 nan 8.240 nan 0.000 0.517 17 G N 0.980 109.780 108.800 -0.000 0.000 2.333 17 G HA2 0.442 4.402 3.960 0.000 0.000 0.288 17 G HA3 0.442 4.402 3.960 0.000 0.000 0.288 17 G C -1.175 173.715 174.900 -0.017 0.000 1.286 17 G CA -0.114 44.976 45.100 -0.017 0.000 0.865 17 G HN 0.848 nan 8.290 nan 0.000 0.506 18 T N -1.860 112.663 114.554 -0.051 0.000 2.916 18 T HA 0.830 5.180 4.350 0.000 0.000 0.292 18 T C -0.725 173.941 174.700 -0.056 0.000 1.055 18 T CA -0.785 61.282 62.100 -0.057 0.000 1.009 18 T CB 2.062 70.800 68.868 -0.215 0.000 1.118 18 T HN 0.793 nan 8.240 nan 0.000 0.497 19 L N 0.983 122.190 121.223 -0.027 0.000 2.422 19 L HA 0.501 4.841 4.340 0.000 0.000 0.264 19 L C 0.031 176.901 176.870 -0.000 0.000 0.984 19 L CA -1.132 53.684 54.840 -0.041 0.000 0.819 19 L CB 2.287 44.293 42.059 -0.088 0.000 1.330 19 L HN 0.805 nan 8.230 nan 0.000 0.410 20 E N 2.788 122.991 120.200 0.006 0.000 2.502 20 E HA -0.108 4.242 4.350 0.000 0.000 0.261 20 E C 0.415 177.011 176.600 -0.006 0.000 0.974 20 E CA 0.398 56.820 56.400 0.036 0.000 0.936 20 E CB 1.138 30.858 29.700 0.033 0.000 0.926 20 E HN 0.570 nan 8.360 nan 0.000 0.459 21 K N 4.235 124.633 120.400 -0.002 0.000 2.026 21 K HA -0.232 4.088 4.320 0.000 0.000 0.208 21 K C 1.959 178.586 176.600 0.045 0.000 1.048 21 K CA 1.335 57.589 56.287 -0.056 0.000 0.929 21 K CB -0.317 32.143 32.500 -0.067 0.000 0.713 21 K HN 0.604 nan 8.250 nan 0.000 0.439 22 Y N 0.658 120.949 120.300 -0.015 0.000 2.128 22 Y HA -0.230 4.320 4.550 -0.001 0.000 0.284 22 Y C 1.990 177.888 175.900 -0.003 0.000 1.154 22 Y CA 1.911 60.018 58.100 0.012 0.000 1.149 22 Y CB -0.318 38.142 38.460 -0.001 0.000 0.976 22 Y HN 0.197 nan 8.280 nan 0.000 0.505 23 A N -0.167 122.755 122.820 0.171 0.000 2.121 23 A HA -0.027 4.293 4.320 0.000 0.000 0.218 23 A C 2.217 179.753 177.584 -0.079 0.000 1.154 23 A CA 1.398 53.475 52.037 0.067 0.000 0.679 23 A CB -1.170 17.864 19.000 0.055 0.000 0.795 23 A HN 0.572 nan 8.150 nan 0.000 0.458 24 A N -1.054 121.659 122.820 -0.179 0.000 2.021 24 A HA 0.097 4.417 4.320 0.000 0.000 0.216 24 A C 0.675 177.957 177.584 -0.503 0.000 1.163 24 A CA 0.409 52.215 52.037 -0.384 0.000 0.676 24 A CB -0.369 18.266 19.000 -0.608 0.000 0.818 24 A HN 0.602 nan 8.150 nan 0.000 0.453 25 H N 0.342 119.280 119.070 -0.221 0.000 2.741 25 H HA 0.465 5.021 4.556 0.000 0.000 0.282 25 H C 0.529 175.748 175.328 -0.182 0.000 1.122 25 H CA 0.518 56.463 56.048 -0.172 0.000 1.293 25 H CB 0.813 30.474 29.762 -0.167 0.000 1.415 25 H HN 0.423 nan 8.280 nan 0.000 0.472 26 T N -1.239 113.287 114.554 -0.046 0.000 2.590 26 T HA 0.556 4.906 4.350 0.000 0.000 0.282 26 T C 1.210 175.889 174.700 -0.034 0.000 0.989 26 T CA -0.369 61.697 62.100 -0.057 0.000 1.091 26 T CB 0.702 69.536 68.868 -0.057 0.000 1.460 26 T HN 0.316 nan 8.240 nan 0.000 0.499 27 A N -0.295 122.505 122.820 -0.033 0.000 2.235 27 A HA 0.227 4.547 4.320 0.000 0.000 0.208 27 A C 0.863 178.439 177.584 -0.013 0.000 1.172 27 A CA 0.642 52.664 52.037 -0.024 0.000 0.786 27 A CB -0.581 18.405 19.000 -0.024 0.000 0.804 27 A HN 0.737 nan 8.150 nan 0.000 0.479 28 D N -0.086 120.303 120.400 -0.018 0.000 2.720 28 D HA 0.092 4.732 4.640 0.000 0.000 0.285 28 D C -0.501 175.786 176.300 -0.021 0.000 1.359 28 D CA 0.081 54.071 54.000 -0.016 0.000 0.818 28 D CB 0.236 41.024 40.800 -0.020 0.000 1.108 28 D HN 0.082 nan 8.370 nan 0.000 0.474 29 T N 2.038 116.583 114.554 -0.014 0.000 2.871 29 T HA 0.033 4.383 4.350 0.000 0.000 0.296 29 T C 1.015 175.713 174.700 -0.002 0.000 0.998 29 T CA 0.125 62.212 62.100 -0.022 0.000 1.162 29 T CB 0.888 69.777 68.868 0.034 0.000 0.947 29 T HN -0.024 nan 8.240 nan 0.000 0.536 30 R N 1.834 122.329 120.500 -0.009 0.000 2.615 30 R HA 0.327 4.667 4.340 0.000 0.000 0.270 30 R C 0.130 176.475 176.300 0.076 0.000 1.081 30 R CA -1.054 55.053 56.100 0.012 0.000 1.154 30 R CB 0.414 30.710 30.300 -0.006 0.000 1.063 30 R HN 0.404 nan 8.270 nan 0.000 0.519 31 L N 3.533 124.764 121.223 0.014 0.000 2.525 31 L HA -0.016 4.324 4.340 0.000 0.000 0.278 31 L C 0.069 176.966 176.870 0.045 0.000 1.218 31 L CA 0.996 55.815 54.840 -0.036 0.000 0.878 31 L CB -0.040 41.981 42.059 -0.064 0.000 1.127 31 L HN 0.661 nan 8.230 nan 0.000 0.492 32 H N 3.216 122.257 119.070 -0.047 0.000 2.990 32 H HA 0.393 4.949 4.556 -0.000 0.000 0.336 32 H C -1.471 173.878 175.328 0.035 0.000 1.306 32 H CA -1.329 54.716 56.048 -0.006 0.000 1.118 32 H CB 0.920 30.672 29.762 -0.017 0.000 1.856 32 H HN 0.565 nan 8.280 nan 0.000 0.538 33 L N 1.115 122.444 121.223 0.177 0.000 2.395 33 L HA 0.679 5.019 4.340 0.000 0.000 0.269 33 L C -0.224 176.770 176.870 0.207 0.000 1.133 33 L CA 0.336 55.255 54.840 0.132 0.000 0.812 33 L CB 0.550 42.703 42.059 0.156 0.000 1.125 33 L HN 0.988 nan 8.230 nan 0.000 0.452 34 A N 3.360 126.242 122.820 0.103 0.000 2.529 34 A HA 0.843 5.163 4.320 0.000 0.000 0.296 34 A C -1.481 176.180 177.584 0.129 0.000 1.205 34 A CA -0.320 51.718 52.037 0.001 0.000 0.671 34 A CB 1.022 19.885 19.000 -0.228 0.000 1.301 34 A HN 0.809 nan 8.150 nan 0.000 0.450 35 F N -1.494 118.454 119.950 -0.004 0.000 2.626 35 F HA 0.885 5.412 4.527 0.000 0.000 0.311 35 F C -0.391 175.446 175.800 0.062 0.000 1.088 35 F CA -0.691 57.387 58.000 0.130 0.000 0.949 35 F CB 1.620 40.740 39.000 0.199 0.000 1.322 35 F HN 0.704 nan 8.300 nan 0.000 0.461 36 S N 1.100 117.001 115.700 0.336 0.000 2.541 36 S HA 0.756 5.226 4.470 0.000 0.000 0.280 36 S C -1.543 173.323 174.600 0.443 0.000 1.112 36 S CA -0.329 57.985 58.200 0.190 0.000 0.925 36 S CB 1.702 64.945 63.200 0.072 0.000 1.067 36 S HN 0.990 nan 8.310 nan 0.000 0.479 37 S N 2.590 118.480 115.700 0.317 0.000 2.541 37 S HA 0.719 5.189 4.470 0.000 0.000 0.280 37 S C -2.150 172.546 174.600 0.159 0.000 1.112 37 S CA -0.551 57.867 58.200 0.362 0.000 0.925 37 S CB 0.585 63.973 63.200 0.314 0.000 1.067 37 S HN 0.667 nan 8.310 nan 0.000 0.479 38 W N 4.473 125.807 121.300 0.056 0.000 2.329 38 W HA 0.603 5.263 4.660 0.001 0.000 0.312 38 W C -0.694 175.795 176.519 -0.049 0.000 1.054 38 W CA -0.583 56.742 57.345 -0.033 0.000 1.245 38 W CB 0.685 30.152 29.460 0.012 0.000 1.255 38 W HN 0.341 nan 8.180 nan 0.000 0.436 39 L N 3.946 125.167 121.223 -0.004 0.000 2.317 39 L HA 0.622 4.962 4.340 0.000 0.000 0.281 39 L C -0.790 176.047 176.870 -0.056 0.000 1.024 39 L CA -0.944 53.941 54.840 0.076 0.000 0.810 39 L CB 0.995 43.102 42.059 0.080 0.000 1.240 39 L HN 0.170 nan 8.230 nan 0.000 0.427 40 F N 1.062 121.190 119.950 0.297 0.000 2.532 40 F HA 0.371 4.898 4.527 0.001 0.000 0.321 40 F C 0.419 176.400 175.800 0.303 0.000 1.089 40 F CA -0.953 57.267 58.000 0.365 0.000 0.926 40 F CB 1.545 40.750 39.000 0.341 0.000 1.168 40 F HN 0.511 nan 8.300 nan 0.000 0.459 41 N N 1.176 120.042 118.700 0.277 0.000 2.405 41 N HA 0.419 5.159 4.740 0.000 0.000 0.269 41 N C 0.792 176.322 175.510 0.034 0.000 1.249 41 N CA -0.154 52.856 53.050 -0.066 0.000 0.974 41 N CB 0.116 38.172 38.487 -0.718 0.000 1.204 41 N HN 0.609 nan 8.380 nan 0.000 0.565 42 A N -0.177 122.622 122.820 -0.035 0.000 1.978 42 A HA -0.196 4.124 4.320 0.000 0.000 0.220 42 A C 1.693 179.274 177.584 -0.006 0.000 1.170 42 A CA 1.358 53.392 52.037 -0.005 0.000 0.636 42 A CB -0.713 18.269 19.000 -0.031 0.000 0.810 42 A HN 0.714 nan 8.150 nan 0.000 0.448 43 K N -1.670 118.704 120.400 -0.044 0.000 2.439 43 K HA 0.102 4.422 4.320 0.000 0.000 0.197 43 K C 1.221 177.851 176.600 0.050 0.000 1.041 43 K CA 0.639 56.915 56.287 -0.018 0.000 0.970 43 K CB -0.159 32.306 32.500 -0.058 0.000 0.773 43 K HN 0.764 nan 8.250 nan 0.000 0.479 44 G N 1.683 110.557 108.800 0.123 0.000 2.175 44 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 44 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 44 G C -0.174 174.964 174.900 0.397 0.000 0.982 44 G CA -0.164 45.085 45.100 0.247 0.000 0.641 44 G HN 0.353 nan 8.290 nan 0.000 0.527 45 Q N -0.408 119.562 119.800 0.283 0.000 2.373 45 Q HA 0.552 4.892 4.340 0.000 0.000 0.255 45 Q C 0.305 176.555 176.000 0.418 0.000 0.980 45 Q CA -0.425 55.577 55.803 0.332 0.000 0.882 45 Q CB 1.455 30.357 28.738 0.273 0.000 1.249 45 Q HN 0.441 nan 8.270 nan 0.000 0.438 46 L N 2.833 124.186 121.223 0.216 0.000 2.326 46 L HA 0.294 4.634 4.340 0.000 0.000 0.278 46 L C -1.192 175.676 176.870 -0.002 0.000 1.092 46 L CA -0.393 54.333 54.840 -0.189 0.000 0.810 46 L CB 0.764 42.675 42.059 -0.247 0.000 1.153 46 L HN 0.520 nan 8.230 nan 0.000 0.439 47 L N 7.017 128.110 121.223 -0.216 0.000 2.261 47 L HA 0.468 4.808 4.340 0.000 0.000 0.289 47 L C -0.506 176.164 176.870 -0.334 0.000 1.059 47 L CA -0.165 54.362 54.840 -0.523 0.000 0.816 47 L CB 0.825 42.380 42.059 -0.841 0.000 1.191 47 L HN 0.522 nan 8.230 nan 0.000 0.431 48 V N 2.132 121.921 119.914 -0.208 0.000 2.612 48 V HA 0.914 5.034 4.120 0.000 0.000 0.301 48 V C 0.230 176.372 176.094 0.080 0.000 1.046 48 V CA -0.023 62.232 62.300 -0.076 0.000 0.946 48 V CB 1.157 32.980 31.823 0.000 0.000 1.003 48 V HN 0.877 nan 8.190 nan 0.000 0.459 49 T N 1.138 115.739 114.554 0.079 0.000 2.901 49 T HA 0.677 5.027 4.350 0.000 0.000 0.293 49 T C -0.613 173.971 174.700 -0.194 0.000 1.084 49 T CA -0.903 61.196 62.100 -0.003 0.000 1.008 49 T CB 2.160 70.962 68.868 -0.110 0.000 1.170 49 T HN 0.889 nan 8.240 nan 0.000 0.509 50 R N 0.819 120.979 120.500 -0.567 0.000 2.288 50 R HA 0.438 4.778 4.340 0.000 0.000 0.326 50 R C -0.071 175.982 176.300 -0.411 0.000 0.959 50 R CA -0.719 54.862 56.100 -0.864 0.000 0.834 50 R CB 0.720 30.127 30.300 -1.490 0.000 1.157 50 R HN 0.624 nan 8.270 nan 0.000 0.470 51 R N 2.099 122.445 120.500 -0.257 0.000 2.640 51 R HA 0.078 4.418 4.340 0.000 0.000 0.270 51 R C 0.166 176.395 176.300 -0.118 0.000 1.024 51 R CA 0.242 56.276 56.100 -0.111 0.000 1.085 51 R CB 0.522 30.832 30.300 0.016 0.000 0.963 51 R HN 0.597 nan 8.270 nan 0.000 0.426 52 A N 3.043 125.818 122.820 -0.075 0.000 2.466 52 A HA 0.043 4.363 4.320 0.000 0.000 0.238 52 A C 1.317 178.880 177.584 -0.036 0.000 1.074 52 A CA -0.290 51.710 52.037 -0.063 0.000 0.774 52 A CB 0.167 19.142 19.000 -0.042 0.000 1.015 52 A HN 0.852 nan 8.150 nan 0.000 0.498 53 L N 1.497 122.699 121.223 -0.036 0.000 2.362 53 L HA -0.136 4.204 4.340 0.000 0.000 0.219 53 L C 2.375 179.245 176.870 -0.001 0.000 1.134 53 L CA 1.527 56.355 54.840 -0.020 0.000 0.807 53 L CB -0.347 41.700 42.059 -0.021 0.000 0.927 53 L HN 0.910 nan 8.230 nan 0.000 0.447 54 S N -2.283 113.420 115.700 0.006 0.000 2.593 54 S HA 0.065 4.535 4.470 0.000 0.000 0.217 54 S C 0.869 175.493 174.600 0.040 0.000 0.966 54 S CA -0.290 57.924 58.200 0.024 0.000 0.914 54 S CB -0.064 63.151 63.200 0.024 0.000 0.776 54 S HN 0.057 nan 8.310 nan 0.000 0.523 55 K N 2.497 122.919 120.400 0.036 0.000 2.436 55 K HA 0.156 4.476 4.320 0.000 0.000 0.275 55 K C 0.985 177.608 176.600 0.038 0.000 0.999 55 K CA -0.037 56.280 56.287 0.050 0.000 0.980 55 K CB 0.627 33.168 32.500 0.069 0.000 0.919 55 K HN 0.217 nan 8.250 nan 0.000 0.484 56 K N 0.871 121.281 120.400 0.017 0.000 2.148 56 K HA -0.046 4.274 4.320 0.000 0.000 0.204 56 K C 0.120 176.687 176.600 -0.056 0.000 1.050 56 K CA 0.813 57.076 56.287 -0.040 0.000 0.942 56 K CB 0.302 32.714 32.500 -0.146 0.000 0.724 56 K HN 0.607 nan 8.250 nan 0.000 0.446 57 A N 0.059 122.886 122.820 0.011 0.000 2.355 57 A HA 0.356 4.676 4.320 0.000 0.000 0.317 57 A C -0.868 176.897 177.584 0.302 0.000 1.094 57 A CA -0.600 51.468 52.037 0.053 0.000 0.764 57 A CB 0.332 19.441 19.000 0.183 0.000 1.230 57 A HN 0.424 nan 8.150 nan 0.000 0.448 58 W N 0.693 122.061 121.300 0.114 0.000 6.840 58 W HA -0.124 4.536 4.660 -0.000 0.000 0.413 58 W C -2.205 174.343 176.519 0.047 0.000 1.605 58 W CA 0.541 57.949 57.345 0.105 0.000 1.122 58 W CB -2.056 27.522 29.460 0.196 0.000 2.811 58 W HN 0.528 nan 8.180 nan 0.000 1.578 59 P HA 0.221 nan 4.420 nan 0.000 0.271 59 P C 0.997 178.315 177.300 0.031 0.000 1.216 59 P CA 1.627 64.765 63.100 0.063 0.000 0.776 59 P CB 0.829 32.541 31.700 0.019 0.000 0.881 60 G N 1.019 109.801 108.800 -0.029 0.000 2.168 60 G HA2 -0.188 3.772 3.960 0.000 0.000 0.257 60 G HA3 -0.188 3.772 3.960 0.000 0.000 0.257 60 G C -0.078 174.747 174.900 -0.126 0.000 0.997 60 G CA -0.031 45.012 45.100 -0.095 0.000 0.708 60 G HN 0.527 nan 8.290 nan 0.000 0.520 61 V N -0.257 119.607 119.914 -0.084 0.000 2.532 61 V HA 0.636 4.756 4.120 0.000 0.000 0.295 61 V C 0.478 176.464 176.094 -0.180 0.000 1.041 61 V CA -0.978 61.287 62.300 -0.058 0.000 0.926 61 V CB 1.249 33.125 31.823 0.088 0.000 0.992 61 V HN 0.305 nan 8.190 nan 0.000 0.457 62 W N 2.799 124.051 121.300 -0.080 0.000 2.238 62 W HA 0.549 5.209 4.660 -0.001 0.000 0.321 62 W C 0.713 177.158 176.519 -0.122 0.000 1.293 62 W CA 0.596 57.899 57.345 -0.070 0.000 1.204 62 W CB 1.119 30.563 29.460 -0.027 0.000 1.167 62 W HN 0.665 nan 8.180 nan 0.000 0.553 63 T N 1.439 116.040 114.554 0.079 0.000 2.665 63 T HA 0.256 4.606 4.350 0.000 0.000 0.303 63 T C -0.371 174.171 174.700 -0.265 0.000 1.334 63 T CA -0.888 61.092 62.100 -0.201 0.000 1.011 63 T CB 0.257 68.938 68.868 -0.312 0.000 1.573 63 T HN 0.505 nan 8.240 nan 0.000 0.492 64 N N 0.411 118.813 118.700 -0.497 0.000 2.285 64 N HA 0.287 5.027 4.740 0.000 0.000 0.262 64 N C 1.273 176.490 175.510 -0.488 0.000 1.299 64 N CA 0.075 52.624 53.050 -0.836 0.000 0.930 64 N CB 0.170 37.570 38.487 -1.812 0.000 1.157 64 N HN 0.355 nan 8.380 nan 0.000 0.532 65 S N -1.212 114.186 115.700 -0.503 0.000 2.359 65 S HA -0.024 4.446 4.470 0.000 0.000 0.224 65 S C 0.451 174.950 174.600 -0.169 0.000 1.035 65 S CA 0.678 58.708 58.200 -0.284 0.000 1.018 65 S CB -0.149 62.915 63.200 -0.227 0.000 0.876 65 S HN 0.405 nan 8.310 nan 0.000 0.448 66 V N -0.653 119.187 119.914 -0.124 0.000 3.023 66 V HA 0.391 4.511 4.120 0.000 0.000 0.294 66 V C -1.256 174.799 176.094 -0.065 0.000 1.324 66 V CA -0.983 61.293 62.300 -0.040 0.000 0.979 66 V CB 1.809 33.666 31.823 0.057 0.000 1.093 66 V HN 0.381 nan 8.190 nan 0.000 0.434 67 C N 3.048 122.230 119.300 -0.196 0.000 2.626 67 C HA 1.032 5.492 4.460 0.000 0.000 0.310 67 C C 0.477 175.009 174.990 -0.763 0.000 1.191 67 C CA 0.623 59.338 59.018 -0.505 0.000 1.517 67 C CB 0.735 28.200 27.740 -0.459 0.000 2.102 67 C HN 1.334 nan 8.230 nan 0.000 0.479 68 G N 2.479 110.409 108.800 -1.450 0.000 2.490 68 G HA2 0.544 4.504 3.960 0.000 0.000 0.308 68 G HA3 0.544 4.504 3.960 0.000 0.000 0.308 68 G C -2.171 172.106 174.900 -1.038 0.000 1.286 68 G CA -0.472 43.958 45.100 -1.117 0.000 0.825 68 G HN 0.730 nan 8.290 nan 0.000 0.479 69 H N 0.578 119.609 119.070 -0.065 0.000 2.800 69 H HA 0.482 5.038 4.556 -0.000 0.000 0.322 69 H C -2.477 172.983 175.328 0.219 0.000 0.979 69 H CA -1.293 54.819 56.048 0.106 0.000 1.277 69 H CB 1.985 31.789 29.762 0.070 0.000 1.484 69 H HN 0.218 nan 8.280 nan 0.000 0.512 70 P HA -0.043 nan 4.420 nan 0.000 0.265 70 P C -0.287 177.092 177.300 0.131 0.000 1.193 70 P CA -0.063 63.172 63.100 0.225 0.000 0.765 70 P CB 0.798 32.618 31.700 0.201 0.000 0.823 71 Q N 1.527 121.356 119.800 0.049 0.000 2.180 71 Q HA 0.319 4.659 4.340 0.000 0.000 0.241 71 Q C -0.093 176.017 176.000 0.184 0.000 0.970 71 Q CA -1.177 54.618 55.803 -0.013 0.000 0.919 71 Q CB 0.490 29.141 28.738 -0.145 0.000 1.222 71 Q HN 0.298 nan 8.270 nan 0.000 0.482 72 L N 1.018 122.516 121.223 0.458 0.000 2.578 72 L HA 0.077 4.417 4.340 0.000 0.000 0.279 72 L C 1.328 178.276 176.870 0.129 0.000 1.227 72 L CA 2.446 57.433 54.840 0.245 0.000 0.900 72 L CB -0.376 41.773 42.059 0.150 0.000 1.144 72 L HN 0.959 nan 8.230 nan 0.000 0.496 73 G N 2.483 111.332 108.800 0.081 0.000 2.199 73 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 73 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 73 G C 0.344 175.268 174.900 0.040 0.000 0.982 73 G CA 0.333 45.464 45.100 0.051 0.000 0.632 73 G HN 0.679 nan 8.290 nan 0.000 0.529 74 E N 1.248 121.477 120.200 0.047 0.000 2.191 74 E HA 0.576 4.926 4.350 0.000 0.000 0.278 74 E C 0.913 177.522 176.600 0.014 0.000 0.972 74 E CA 0.015 56.427 56.400 0.020 0.000 0.804 74 E CB 0.863 30.573 29.700 0.016 0.000 1.110 74 E HN 0.465 nan 8.360 nan 0.000 0.394 75 S N 2.875 118.568 115.700 -0.012 0.000 2.579 75 S HA 0.052 4.522 4.470 0.000 0.000 0.275 75 S C 0.686 175.248 174.600 -0.063 0.000 1.345 75 S CA -0.025 58.164 58.200 -0.019 0.000 1.031 75 S CB 0.888 64.070 63.200 -0.030 0.000 0.892 75 S HN 0.708 nan 8.310 nan 0.000 0.529 76 N N 1.268 119.947 118.700 -0.035 0.000 2.166 76 N HA -0.122 4.618 4.740 0.000 0.000 0.186 76 N C 1.388 176.648 175.510 -0.416 0.000 1.019 76 N CA 1.499 54.494 53.050 -0.092 0.000 0.856 76 N CB -0.193 38.386 38.487 0.152 0.000 0.993 76 N HN 0.696 nan 8.380 nan 0.000 0.426 77 E N 0.645 120.628 120.200 -0.361 0.000 2.152 77 E HA -0.101 4.249 4.350 0.000 0.000 0.192 77 E C 1.113 177.479 176.600 -0.391 0.000 0.983 77 E CA 0.757 56.855 56.400 -0.504 0.000 0.818 77 E CB -0.001 29.530 29.700 -0.281 0.000 0.758 77 E HN 0.266 nan 8.360 nan 0.000 0.467 78 D N -0.045 120.200 120.400 -0.258 0.000 2.178 78 D HA -0.054 4.586 4.640 0.000 0.000 0.202 78 D C 1.748 177.890 176.300 -0.262 0.000 0.974 78 D CA 1.224 55.104 54.000 -0.200 0.000 0.841 78 D CB -0.144 40.588 40.800 -0.113 0.000 0.953 78 D HN 0.198 nan 8.370 nan 0.000 0.478 79 A N 0.296 122.896 122.820 -0.367 0.000 1.930 79 A HA -0.094 4.226 4.320 0.000 0.000 0.217 79 A C 2.477 179.588 177.584 -0.788 0.000 1.175 79 A CA 0.845 52.620 52.037 -0.437 0.000 0.627 79 A CB -0.581 18.217 19.000 -0.336 0.000 0.815 79 A HN 0.125 nan 8.150 nan 0.000 0.443 80 V N 0.306 119.556 119.914 -1.107 0.000 2.255 80 V HA -0.310 3.810 4.120 0.000 0.000 0.247 80 V C 2.424 178.314 176.094 -0.340 0.000 1.051 80 V CA 2.250 64.009 62.300 -0.901 0.000 1.018 80 V CB -0.710 30.655 31.823 -0.763 0.000 0.641 80 V HN 0.590 nan 8.190 nan 0.000 0.445 81 I N -0.414 119.992 120.570 -0.274 0.000 2.163 81 I HA -0.297 3.873 4.170 0.000 0.000 0.243 81 I C 2.742 178.820 176.117 -0.065 0.000 1.085 81 I CA 2.035 63.258 61.300 -0.128 0.000 1.347 81 I CB -0.427 37.506 38.000 -0.111 0.000 1.044 81 I HN 0.234 nan 8.210 nan 0.000 0.408 82 R N 0.658 121.113 120.500 -0.075 0.000 2.073 82 R HA -0.161 4.179 4.340 0.000 0.000 0.234 82 R C 2.464 178.812 176.300 0.080 0.000 1.134 82 R CA 1.369 57.468 56.100 -0.003 0.000 0.952 82 R CB -0.053 30.236 30.300 -0.018 0.000 0.850 82 R HN 0.127 nan 8.270 nan 0.000 0.433 83 R N 0.151 120.720 120.500 0.115 0.000 2.115 83 R HA -0.048 4.292 4.340 0.000 0.000 0.226 83 R C 2.271 178.666 176.300 0.158 0.000 1.100 83 R CA 0.968 57.206 56.100 0.231 0.000 0.980 83 R CB -1.115 29.428 30.300 0.405 0.000 0.875 83 R HN 0.381 nan 8.270 nan 0.000 0.445 84 C N 0.052 119.406 119.300 0.090 0.000 2.429 84 C HA -0.052 4.408 4.460 0.000 0.000 0.277 84 C C 2.693 177.705 174.990 0.037 0.000 1.262 84 C CA 0.605 59.653 59.018 0.049 0.000 1.733 84 C CB -0.682 27.075 27.740 0.029 0.000 2.010 84 C HN 0.461 nan 8.230 nan 0.000 0.483 85 R N -0.964 119.568 120.500 0.055 0.000 2.075 85 R HA -0.112 4.228 4.340 0.000 0.000 0.232 85 R C 2.234 178.585 176.300 0.084 0.000 1.126 85 R CA 1.579 57.712 56.100 0.056 0.000 0.963 85 R CB -0.529 29.806 30.300 0.058 0.000 0.858 85 R HN 0.634 nan 8.270 nan 0.000 0.435 86 Y N 1.917 122.219 120.300 0.004 0.000 2.163 86 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 86 Y C 1.764 177.661 175.900 -0.005 0.000 1.136 86 Y CA 1.536 59.639 58.100 0.004 0.000 1.147 86 Y CB 0.043 38.513 38.460 0.017 0.000 0.987 86 Y HN 0.032 nan 8.280 nan 0.000 0.509 87 E N -0.550 119.570 120.200 -0.133 0.000 2.112 87 E HA -0.036 4.314 4.350 0.000 0.000 0.190 87 E C 1.693 178.172 176.600 -0.201 0.000 0.979 87 E CA 1.300 57.561 56.400 -0.232 0.000 0.814 87 E CB 0.064 29.721 29.700 -0.072 0.000 0.762 87 E HN 0.455 nan 8.360 nan 0.000 0.460 88 L N -1.288 119.857 121.223 -0.131 0.000 2.920 88 L HA 0.310 4.650 4.340 0.000 0.000 0.257 88 L C 1.228 178.035 176.870 -0.105 0.000 1.150 88 L CA 0.232 54.987 54.840 -0.141 0.000 0.959 88 L CB 0.824 42.810 42.059 -0.122 0.000 1.321 88 L HN 0.239 nan 8.230 nan 0.000 0.555 89 G N 1.292 110.050 108.800 -0.069 0.000 2.155 89 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 89 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 89 G C 0.001 174.897 174.900 -0.007 0.000 0.983 89 G CA 0.466 45.544 45.100 -0.036 0.000 0.676 89 G HN 0.170 nan 8.290 nan 0.000 0.528 90 V N 0.523 120.438 119.914 0.001 0.000 2.513 90 V HA 0.650 4.770 4.120 0.000 0.000 0.299 90 V C -0.156 175.959 176.094 0.036 0.000 1.035 90 V CA -1.053 61.263 62.300 0.027 0.000 0.889 90 V CB 1.758 33.605 31.823 0.039 0.000 0.988 90 V HN 0.259 nan 8.190 nan 0.000 0.440 91 E N 5.698 125.924 120.200 0.044 0.000 2.313 91 E HA 0.492 4.842 4.350 0.000 0.000 0.272 91 E C -0.364 176.272 176.600 0.061 0.000 1.038 91 E CA -0.056 56.370 56.400 0.042 0.000 0.863 91 E CB 1.849 31.572 29.700 0.037 0.000 1.060 91 E HN 0.731 nan 8.360 nan 0.000 0.402 92 I N -2.490 118.113 120.570 0.055 0.000 3.074 92 I HA 0.498 4.668 4.170 0.000 0.000 0.310 92 I C 0.191 176.352 176.117 0.073 0.000 1.153 92 I CA -1.077 60.271 61.300 0.079 0.000 0.993 92 I CB 2.089 40.135 38.000 0.076 0.000 1.237 92 I HN 0.332 nan 8.210 nan 0.000 0.443 93 T N 0.117 114.734 114.554 0.106 0.000 2.813 93 T HA 0.399 4.749 4.350 0.000 0.000 0.297 93 T C -2.530 172.226 174.700 0.094 0.000 1.036 93 T CA -1.299 60.863 62.100 0.104 0.000 1.044 93 T CB 0.049 69.003 68.868 0.144 0.000 0.993 93 T HN 0.501 nan 8.240 nan 0.000 0.535 94 P HA 0.203 nan 4.420 nan 0.000 0.260 94 P C -2.358 175.002 177.300 0.100 0.000 1.185 94 P CA -0.818 62.318 63.100 0.061 0.000 0.763 94 P CB -0.749 30.986 31.700 0.059 0.000 0.776 95 P HA 0.031 nan 4.420 nan 0.000 0.264 95 P C -0.128 177.320 177.300 0.248 0.000 1.193 95 P CA 0.326 63.489 63.100 0.104 0.000 0.763 95 P CB 0.472 32.088 31.700 -0.140 0.000 0.810 96 E N 2.073 122.466 120.200 0.322 0.000 2.231 96 E HA 0.237 4.587 4.350 0.000 0.000 0.277 96 E C -0.449 176.346 176.600 0.325 0.000 0.999 96 E CA -0.641 55.947 56.400 0.313 0.000 0.827 96 E CB 0.785 30.684 29.700 0.332 0.000 1.101 96 E HN 0.305 nan 8.360 nan 0.000 0.393 97 S N 4.095 119.917 115.700 0.203 0.000 2.505 97 S HA 0.156 4.626 4.470 0.000 0.000 0.276 97 S C 0.867 175.443 174.600 -0.041 0.000 1.274 97 S CA -0.354 57.812 58.200 -0.056 0.000 1.053 97 S CB 0.117 63.282 63.200 -0.059 0.000 0.919 97 S HN 0.565 nan 8.310 nan 0.000 0.490 98 I N 1.954 122.461 120.570 -0.105 0.000 4.471 98 I HA 0.472 4.642 4.170 0.000 0.000 0.326 98 I C -0.479 175.640 176.117 0.003 0.000 1.300 98 I CA -0.368 60.907 61.300 -0.043 0.000 1.237 98 I CB 0.543 38.506 38.000 -0.062 0.000 1.195 98 I HN 0.576 nan 8.210 nan 0.000 0.427 99 Y N 4.136 124.335 120.300 -0.168 0.000 2.532 99 Y HA 0.448 4.998 4.550 -0.000 0.000 0.318 99 Y C -2.565 173.289 175.900 -0.077 0.000 1.138 99 Y CA -3.154 54.884 58.100 -0.102 0.000 1.306 99 Y CB 0.582 38.976 38.460 -0.111 0.000 1.106 99 Y HN -0.070 nan 8.280 nan 0.000 0.588 100 P HA -0.065 nan 4.420 nan 0.000 0.221 100 P C 0.468 177.787 177.300 0.032 0.000 1.150 100 P CA 1.468 64.567 63.100 -0.001 0.000 0.800 100 P CB 0.424 32.133 31.700 0.015 0.000 0.787 101 D N -1.575 118.894 120.400 0.115 0.000 2.388 101 D HA 0.006 4.646 4.640 0.000 0.000 0.221 101 D C 0.218 176.504 176.300 -0.023 0.000 1.133 101 D CA -0.886 53.155 54.000 0.069 0.000 0.831 101 D CB -1.061 39.813 40.800 0.123 0.000 0.962 101 D HN 0.064 nan 8.370 nan 0.000 0.502 102 F N 2.693 122.364 119.950 -0.464 0.000 2.578 102 F HA 0.262 4.789 4.527 -0.000 0.000 0.376 102 F C 0.405 176.058 175.800 -0.245 0.000 1.085 102 F CA -0.263 57.318 58.000 -0.699 0.000 1.260 102 F CB 0.551 38.835 39.000 -1.194 0.000 1.095 102 F HN -0.131 nan 8.300 nan 0.000 0.573 103 R N 6.639 126.574 120.500 -0.941 0.000 2.584 103 R HA 0.450 4.790 4.340 0.000 0.000 0.276 103 R C -2.127 173.782 176.300 -0.652 0.000 1.046 103 R CA -0.637 55.061 56.100 -0.671 0.000 0.906 103 R CB 1.712 31.828 30.300 -0.306 0.000 1.215 103 R HN 0.842 nan 8.270 nan 0.000 0.449 104 Y N 0.275 120.196 120.300 -0.631 0.000 2.656 104 Y HA 0.593 5.143 4.550 -0.000 0.000 0.334 104 Y C -1.977 173.835 175.900 -0.147 0.000 1.179 104 Y CA -1.192 56.698 58.100 -0.350 0.000 1.050 104 Y CB 1.598 39.883 38.460 -0.290 0.000 1.308 104 Y HN 0.650 nan 8.280 nan 0.000 0.456 105 R N 2.526 122.920 120.500 -0.177 0.000 2.621 105 R HA 0.904 5.244 4.340 0.000 0.000 0.284 105 R C -2.038 174.345 176.300 0.139 0.000 0.998 105 R CA -0.699 55.288 56.100 -0.189 0.000 0.895 105 R CB 2.037 32.284 30.300 -0.087 0.000 1.195 105 R HN 1.258 nan 8.270 nan 0.000 0.450 106 A N 2.162 125.126 122.820 0.241 0.000 2.589 106 A HA 0.516 4.836 4.320 0.000 0.000 0.296 106 A C -1.272 176.610 177.584 0.496 0.000 1.062 106 A CA -0.659 51.659 52.037 0.468 0.000 0.686 106 A CB 2.106 21.531 19.000 0.709 0.000 1.282 106 A HN 0.580 nan 8.150 nan 0.000 0.404 107 T N 2.318 117.083 114.554 0.353 0.000 2.795 107 T HA 0.500 4.850 4.350 0.000 0.000 0.282 107 T C -0.164 174.540 174.700 0.006 0.000 0.980 107 T CA -0.316 61.867 62.100 0.138 0.000 1.012 107 T CB 0.995 69.909 68.868 0.077 0.000 0.936 107 T HN 0.794 nan 8.240 nan 0.000 0.457 108 D N 2.923 123.040 120.400 -0.472 0.000 2.423 108 D HA 0.213 4.853 4.640 0.000 0.000 0.255 108 D C -1.852 174.190 176.300 -0.430 0.000 1.174 108 D CA -2.156 51.263 54.000 -0.970 0.000 1.008 108 D CB 0.799 40.518 40.800 -1.802 0.000 1.101 108 D HN 0.091 nan 8.370 nan 0.000 0.516 109 P HA -0.076 nan 4.420 nan 0.000 0.221 109 P C 0.828 178.048 177.300 -0.133 0.000 1.145 109 P CA 1.534 64.546 63.100 -0.147 0.000 0.795 109 P CB 0.076 31.717 31.700 -0.098 0.000 0.775 110 S N -3.155 112.437 115.700 -0.180 0.000 2.593 110 S HA 0.462 4.932 4.470 0.000 0.000 0.236 110 S C 1.359 175.889 174.600 -0.118 0.000 0.991 110 S CA 0.218 58.346 58.200 -0.120 0.000 0.963 110 S CB -0.374 62.763 63.200 -0.105 0.000 0.865 110 S HN 0.243 nan 8.310 nan 0.000 0.488 111 G N 1.359 110.071 108.800 -0.146 0.000 2.176 111 G HA2 -0.165 3.795 3.960 0.000 0.000 0.232 111 G HA3 -0.165 3.795 3.960 0.000 0.000 0.232 111 G C -0.091 174.739 174.900 -0.115 0.000 0.986 111 G CA -0.125 44.912 45.100 -0.104 0.000 0.643 111 G HN 0.469 nan 8.290 nan 0.000 0.522 112 I N 1.710 122.170 120.570 -0.182 0.000 2.496 112 I HA 0.314 4.484 4.170 0.000 0.000 0.285 112 I C 0.987 177.027 176.117 -0.128 0.000 1.080 112 I CA -0.471 60.738 61.300 -0.152 0.000 1.404 112 I CB 1.014 38.905 38.000 -0.181 0.000 1.403 112 I HN -0.093 nan 8.210 nan 0.000 0.539 113 V N 6.675 126.589 119.914 0.000 0.000 2.481 113 V HA 0.305 4.425 4.120 0.000 0.000 0.286 113 V C 0.371 176.599 176.094 0.225 0.000 1.042 113 V CA -0.741 61.616 62.300 0.095 0.000 0.928 113 V CB 1.804 33.665 31.823 0.064 0.000 0.986 113 V HN 0.605 nan 8.190 nan 0.000 0.462 114 E N 3.371 123.772 120.200 0.335 0.000 2.166 114 E HA 0.410 4.760 4.350 0.000 0.000 0.275 114 E C -1.028 175.509 176.600 -0.105 0.000 0.941 114 E CA -0.486 56.071 56.400 0.263 0.000 0.784 114 E CB 1.970 31.883 29.700 0.353 0.000 1.115 114 E HN 0.608 nan 8.360 nan 0.000 0.399 115 N N 2.804 121.388 118.700 -0.193 0.000 2.581 115 N HA 0.174 4.914 4.740 0.000 0.000 0.279 115 N C -1.571 173.624 175.510 -0.526 0.000 1.124 115 N CA -0.095 52.748 53.050 -0.345 0.000 0.833 115 N CB 0.783 39.184 38.487 -0.143 0.000 1.338 115 N HN 0.340 nan 8.380 nan 0.000 0.533 116 E N 0.817 120.646 120.200 -0.619 0.000 2.356 116 E HA 0.375 4.725 4.350 0.000 0.000 0.275 116 E C -0.944 175.445 176.600 -0.351 0.000 0.904 116 E CA -0.990 55.093 56.400 -0.527 0.000 0.757 116 E CB 2.560 31.986 29.700 -0.457 0.000 1.232 116 E HN 0.100 nan 8.360 nan 0.000 0.442 117 V N 1.859 121.630 119.914 -0.238 0.000 2.389 117 V HA 0.139 4.259 4.120 0.000 0.000 0.264 117 V C -0.402 175.646 176.094 -0.076 0.000 1.049 117 V CA -0.335 61.874 62.300 -0.151 0.000 0.932 117 V CB 0.677 32.451 31.823 -0.083 0.000 1.011 117 V HN 0.779 nan 8.190 nan 0.000 0.475 118 C N 9.262 128.537 119.300 -0.042 0.000 3.164 118 C HA 0.492 4.952 4.460 0.000 0.000 0.250 118 C C -2.418 172.682 174.990 0.184 0.000 1.151 118 C CA -2.040 57.042 59.018 0.107 0.000 1.449 118 C CB 0.607 28.464 27.740 0.194 0.000 1.825 118 C HN 0.715 nan 8.230 nan 0.000 0.478 119 P HA 0.179 nan 4.420 nan 0.000 0.267 119 P C -0.536 176.731 177.300 -0.055 0.000 1.200 119 P CA 0.547 63.638 63.100 -0.015 0.000 0.772 119 P CB 0.912 32.593 31.700 -0.031 0.000 0.855 120 V N 3.442 123.203 119.914 -0.255 0.000 2.628 120 V HA 0.516 4.636 4.120 0.000 0.000 0.306 120 V C -0.012 175.861 176.094 -0.369 0.000 1.045 120 V CA -0.308 61.927 62.300 -0.108 0.000 0.905 120 V CB 1.023 32.846 31.823 -0.001 0.000 0.997 120 V HN 0.381 nan 8.190 nan 0.000 0.436 121 F N 1.215 121.277 119.950 0.186 0.000 2.620 121 F HA 0.916 5.443 4.527 -0.000 0.000 0.320 121 F C 0.282 176.150 175.800 0.113 0.000 1.069 121 F CA -0.761 57.315 58.000 0.126 0.000 0.953 121 F CB 2.087 41.150 39.000 0.106 0.000 1.322 121 F HN 0.637 nan 8.300 nan 0.000 0.479 122 A N 0.628 123.553 122.820 0.173 0.000 2.498 122 A HA 1.011 5.331 4.320 0.000 0.000 0.298 122 A C -1.497 175.957 177.584 -0.218 0.000 1.075 122 A CA -0.333 51.626 52.037 -0.130 0.000 0.714 122 A CB 1.658 20.270 19.000 -0.645 0.000 1.299 122 A HN 1.458 nan 8.150 nan 0.000 0.407 123 A N 0.999 123.715 122.820 -0.174 0.000 2.601 123 A HA 0.785 5.105 4.320 0.000 0.000 0.291 123 A C -1.163 176.611 177.584 0.318 0.000 1.075 123 A CA -0.787 51.333 52.037 0.138 0.000 0.671 123 A CB 1.065 20.153 19.000 0.147 0.000 1.277 123 A HN 0.717 nan 8.150 nan 0.000 0.417 124 R N 0.931 121.675 120.500 0.405 0.000 2.428 124 R HA 0.554 4.894 4.340 0.000 0.000 0.294 124 R C -0.062 176.385 176.300 0.245 0.000 1.000 124 R CA -0.011 56.310 56.100 0.367 0.000 0.960 124 R CB 1.390 31.871 30.300 0.301 0.000 1.076 124 R HN 0.944 nan 8.270 nan 0.000 0.475 125 T N -1.722 112.976 114.554 0.240 0.000 2.897 125 T HA 0.159 4.509 4.350 0.000 0.000 0.294 125 T C 1.049 175.821 174.700 0.120 0.000 1.004 125 T CA -0.486 61.723 62.100 0.181 0.000 1.106 125 T CB 1.028 70.039 68.868 0.239 0.000 0.949 125 T HN 0.681 nan 8.240 nan 0.000 0.520 126 T N -1.671 112.937 114.554 0.091 0.000 3.145 126 T HA 0.407 4.757 4.350 0.000 0.000 0.281 126 T C 0.522 175.251 174.700 0.048 0.000 1.003 126 T CA -0.045 62.091 62.100 0.061 0.000 0.901 126 T CB -0.304 68.597 68.868 0.055 0.000 1.112 126 T HN 0.942 nan 8.240 nan 0.000 0.535 127 S N 0.309 116.044 115.700 0.058 0.000 2.685 127 S HA 0.854 5.324 4.470 0.000 0.000 0.282 127 S C -0.215 174.423 174.600 0.063 0.000 1.159 127 S CA -0.718 57.511 58.200 0.048 0.000 0.833 127 S CB 1.192 64.417 63.200 0.041 0.000 1.151 127 S HN 0.610 nan 8.310 nan 0.000 0.485 128 A N 0.676 123.528 122.820 0.054 0.000 2.406 128 A HA 0.567 4.887 4.320 0.000 0.000 0.243 128 A C 0.175 177.801 177.584 0.070 0.000 1.082 128 A CA -0.524 51.555 52.037 0.070 0.000 0.786 128 A CB -0.482 18.550 19.000 0.053 0.000 1.029 128 A HN 0.798 nan 8.150 nan 0.000 0.495 129 L N 0.252 121.524 121.223 0.083 0.000 2.436 129 L HA 0.356 4.696 4.340 0.000 0.000 0.265 129 L C 0.365 177.216 176.870 -0.033 0.000 1.168 129 L CA -0.040 54.796 54.840 -0.006 0.000 0.815 129 L CB 0.567 42.550 42.059 -0.126 0.000 1.109 129 L HN 0.792 nan 8.230 nan 0.000 0.462 130 Q N 2.681 122.442 119.800 -0.066 0.000 2.932 130 Q HA 0.350 4.690 4.340 0.000 0.000 0.248 130 Q C -0.882 175.054 176.000 -0.108 0.000 0.982 130 Q CA -0.281 55.485 55.803 -0.063 0.000 0.730 130 Q CB 0.556 29.274 28.738 -0.034 0.000 1.249 130 Q HN 0.320 nan 8.270 nan 0.000 0.476 131 I N 2.034 122.519 120.570 -0.142 0.000 2.710 131 I HA 0.009 4.179 4.170 0.000 0.000 0.286 131 I C 0.528 176.560 176.117 -0.141 0.000 1.181 131 I CA 0.209 61.404 61.300 -0.173 0.000 1.430 131 I CB 0.282 38.176 38.000 -0.176 0.000 1.367 131 I HN 0.578 nan 8.210 nan 0.000 0.577 132 N N 5.536 124.125 118.700 -0.185 0.000 2.462 132 N HA 0.089 4.829 4.740 0.000 0.000 0.242 132 N C 0.442 175.856 175.510 -0.159 0.000 1.010 132 N CA -0.250 52.676 53.050 -0.207 0.000 0.939 132 N CB 0.713 38.972 38.487 -0.380 0.000 1.127 132 N HN 0.296 nan 8.380 nan 0.000 0.509 133 D N 1.671 122.009 120.400 -0.103 0.000 2.309 133 D HA -0.122 4.518 4.640 0.000 0.000 0.212 133 D C 0.447 176.706 176.300 -0.069 0.000 0.968 133 D CA 0.920 54.877 54.000 -0.071 0.000 0.882 133 D CB 0.278 41.053 40.800 -0.042 0.000 0.918 133 D HN 0.595 nan 8.370 nan 0.000 0.503 134 D N 0.353 120.705 120.400 -0.080 0.000 2.310 134 D HA -0.087 4.553 4.640 0.000 0.000 0.212 134 D C 1.604 177.876 176.300 -0.046 0.000 0.965 134 D CA 0.734 54.707 54.000 -0.045 0.000 0.879 134 D CB 0.296 41.087 40.800 -0.016 0.000 0.921 134 D HN 0.321 nan 8.370 nan 0.000 0.510 135 E N -0.431 119.710 120.200 -0.098 0.000 2.391 135 E HA 0.129 4.479 4.350 0.000 0.000 0.206 135 E C 0.104 176.655 176.600 -0.082 0.000 0.851 135 E CA 0.233 56.587 56.400 -0.077 0.000 1.059 135 E CB 1.843 31.463 29.700 -0.133 0.000 1.065 135 E HN -0.021 nan 8.360 nan 0.000 0.512 136 V N 3.367 123.217 119.914 -0.108 0.000 2.577 136 V HA 0.195 4.315 4.120 0.000 0.000 0.303 136 V C 0.843 176.874 176.094 -0.104 0.000 1.042 136 V CA -0.271 61.959 62.300 -0.118 0.000 0.872 136 V CB 1.670 33.414 31.823 -0.131 0.000 0.998 136 V HN 0.178 nan 8.190 nan 0.000 0.423 137 M N 0.708 120.228 119.600 -0.132 0.000 2.516 137 M HA 0.483 4.963 4.480 0.000 0.000 0.259 137 M C 0.007 176.248 176.300 -0.099 0.000 1.146 137 M CA 1.024 56.259 55.300 -0.109 0.000 1.122 137 M CB 0.614 33.137 32.600 -0.127 0.000 1.341 137 M HN 0.566 nan 8.290 nan 0.000 0.478 138 D N -0.140 120.165 120.400 -0.158 0.000 2.639 138 D HA 0.482 5.122 4.640 0.000 0.000 0.271 138 D C -1.913 174.385 176.300 -0.003 0.000 1.254 138 D CA -0.260 53.690 54.000 -0.085 0.000 0.810 138 D CB 1.855 42.557 40.800 -0.164 0.000 1.351 138 D HN 0.304 nan 8.370 nan 0.000 0.427 139 Y N -0.647 119.666 120.300 0.021 0.000 2.677 139 Y HA 0.700 5.250 4.550 0.000 0.000 0.334 139 Y C -1.930 174.033 175.900 0.105 0.000 1.196 139 Y CA -0.855 57.277 58.100 0.053 0.000 1.059 139 Y CB 1.187 39.554 38.460 -0.154 0.000 1.315 139 Y HN 0.246 nan 8.280 nan 0.000 0.455 140 Q N 1.209 121.014 119.800 0.010 0.000 2.309 140 Q HA 0.408 4.748 4.340 0.000 0.000 0.273 140 Q C -2.424 173.500 176.000 -0.126 0.000 1.040 140 Q CA -0.569 55.150 55.803 -0.139 0.000 0.834 140 Q CB 1.753 30.424 28.738 -0.112 0.000 1.345 140 Q HN 0.756 nan 8.270 nan 0.000 0.414 141 W N 4.022 125.369 121.300 0.078 0.000 2.335 141 W HA 0.548 5.209 4.660 0.000 0.000 0.306 141 W C -0.240 176.294 176.519 0.024 0.000 1.216 141 W CA -0.236 57.152 57.345 0.072 0.000 1.237 141 W CB 0.677 30.193 29.460 0.094 0.000 1.243 141 W HN 0.664 nan 8.180 nan 0.000 0.493 142 C N 0.368 119.819 119.300 0.252 0.000 3.340 142 C HA 0.461 4.921 4.460 0.000 0.000 0.333 142 C C -0.673 174.410 174.990 0.155 0.000 1.464 142 C CA -1.204 57.903 59.018 0.148 0.000 1.337 142 C CB 1.183 28.953 27.740 0.050 0.000 1.740 142 C HN 0.399 nan 8.230 nan 0.000 0.450 143 D N 1.098 121.568 120.400 0.116 0.000 2.312 143 D HA 0.311 4.951 4.640 0.000 0.000 0.252 143 D C 0.861 177.228 176.300 0.113 0.000 1.150 143 D CA -0.332 53.742 54.000 0.124 0.000 0.870 143 D CB 1.117 41.975 40.800 0.097 0.000 1.153 143 D HN 0.561 nan 8.370 nan 0.000 0.457 144 L N 3.898 125.216 121.223 0.158 0.000 2.013 144 L HA -0.247 4.093 4.340 0.000 0.000 0.212 144 L C 1.958 178.854 176.870 0.044 0.000 1.073 144 L CA 2.230 57.155 54.840 0.141 0.000 0.753 144 L CB -0.645 41.550 42.059 0.225 0.000 0.890 144 L HN 0.480 nan 8.230 nan 0.000 0.432 145 A N -0.843 122.000 122.820 0.039 0.000 1.908 145 A HA -0.241 4.079 4.320 0.000 0.000 0.218 145 A C 1.986 179.591 177.584 0.036 0.000 1.181 145 A CA 1.984 54.006 52.037 -0.025 0.000 0.627 145 A CB -0.889 18.143 19.000 0.054 0.000 0.818 145 A HN 0.589 nan 8.150 nan 0.000 0.445 146 D N -0.278 120.194 120.400 0.121 0.000 2.117 146 D HA -0.089 4.551 4.640 0.000 0.000 0.198 146 D C 2.081 178.405 176.300 0.041 0.000 0.982 146 D CA 1.414 55.502 54.000 0.145 0.000 0.828 146 D CB -0.497 40.347 40.800 0.075 0.000 0.967 146 D HN 0.245 nan 8.370 nan 0.000 0.464 147 V N 1.252 121.153 119.914 -0.022 0.000 2.343 147 V HA -0.211 3.909 4.120 0.000 0.000 0.247 147 V C 2.647 178.629 176.094 -0.187 0.000 1.051 147 V CA 1.129 63.359 62.300 -0.117 0.000 1.036 147 V CB -0.535 31.239 31.823 -0.083 0.000 0.654 147 V HN 0.197 nan 8.190 nan 0.000 0.451 148 L N -0.735 120.389 121.223 -0.164 0.000 2.083 148 L HA -0.201 4.139 4.340 0.000 0.000 0.209 148 L C 2.519 179.259 176.870 -0.218 0.000 1.083 148 L CA 1.842 56.547 54.840 -0.226 0.000 0.752 148 L CB -0.857 41.047 42.059 -0.258 0.000 0.899 148 L HN 0.421 nan 8.230 nan 0.000 0.433 149 H N -0.654 118.362 119.070 -0.090 0.000 2.353 149 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 149 H C 2.319 177.597 175.328 -0.083 0.000 1.090 149 H CA 1.169 57.175 56.048 -0.071 0.000 1.327 149 H CB -0.232 29.501 29.762 -0.048 0.000 1.383 149 H HN 0.340 nan 8.280 nan 0.000 0.508 150 G N 0.448 109.256 108.800 0.013 0.000 2.402 150 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 150 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 150 G C 1.645 176.519 174.900 -0.044 0.000 1.162 150 G CA 0.819 45.924 45.100 0.009 0.000 0.777 150 G HN 0.313 nan 8.290 nan 0.000 0.539 151 I N 0.586 120.977 120.570 -0.298 0.000 2.286 151 I HA -0.133 4.037 4.170 0.000 0.000 0.248 151 I C 2.365 178.405 176.117 -0.129 0.000 1.115 151 I CA 1.280 62.367 61.300 -0.355 0.000 1.392 151 I CB -0.156 37.573 38.000 -0.452 0.000 1.065 151 I HN 0.085 nan 8.210 nan 0.000 0.418 152 D N 0.734 121.080 120.400 -0.091 0.000 2.144 152 D HA -0.120 4.520 4.640 0.000 0.000 0.200 152 D C 2.139 178.431 176.300 -0.014 0.000 0.978 152 D CA 1.427 55.404 54.000 -0.038 0.000 0.833 152 D CB 0.130 40.920 40.800 -0.017 0.000 0.961 152 D HN 0.306 nan 8.370 nan 0.000 0.470 153 A N -0.831 121.983 122.820 -0.011 0.000 1.898 153 A HA 0.057 4.377 4.320 0.000 0.000 0.214 153 A C 1.302 178.840 177.584 -0.076 0.000 1.183 153 A CA 1.628 53.661 52.037 -0.007 0.000 0.622 153 A CB -0.105 18.898 19.000 0.005 0.000 0.824 153 A HN 0.305 nan 8.150 nan 0.000 0.444 154 T N -3.666 110.753 114.554 -0.225 0.000 3.542 154 T HA 0.408 4.758 4.350 0.000 0.000 0.276 154 T C -2.171 172.046 174.700 -0.805 0.000 1.412 154 T CA -1.046 60.577 62.100 -0.796 0.000 1.664 154 T CB 1.404 69.621 68.868 -1.086 0.000 0.863 154 T HN 0.143 nan 8.240 nan 0.000 0.661 155 P HA -0.056 nan 4.420 nan 0.000 0.222 155 P C 1.607 178.867 177.300 -0.066 0.000 1.147 155 P CA 0.725 63.788 63.100 -0.062 0.000 0.790 155 P CB -0.224 31.483 31.700 0.010 0.000 0.780 156 W N -0.408 120.941 121.300 0.083 0.000 2.721 156 W HA 0.316 4.975 4.660 -0.000 0.000 0.245 156 W C 1.055 177.535 176.519 -0.065 0.000 1.276 156 W CA 0.376 57.738 57.345 0.028 0.000 1.342 156 W CB -1.422 28.051 29.460 0.022 0.000 1.135 156 W HN -0.051 nan 8.180 nan 0.000 0.654 157 A N -0.123 122.431 122.820 -0.444 0.000 2.275 157 A HA 0.337 4.657 4.320 0.000 0.000 0.212 157 A C -0.098 177.005 177.584 -0.801 0.000 1.201 157 A CA 0.103 51.782 52.037 -0.596 0.000 0.843 157 A CB -0.503 17.855 19.000 -1.071 0.000 0.873 157 A HN 0.124 nan 8.150 nan 0.000 0.492 158 F N -0.684 119.206 119.950 -0.099 0.000 2.618 158 F HA 0.482 5.010 4.527 0.001 0.000 0.332 158 F C 0.967 176.619 175.800 -0.247 0.000 1.061 158 F CA -0.817 57.096 58.000 -0.144 0.000 0.974 158 F CB 1.133 40.010 39.000 -0.205 0.000 1.310 158 F HN -0.001 nan 8.300 nan 0.000 0.491 159 S N 1.174 116.692 115.700 -0.304 0.000 2.568 159 S HA 0.164 4.634 4.470 0.000 0.000 0.282 159 S C -2.021 172.165 174.600 -0.690 0.000 1.338 159 S CA -0.845 56.862 58.200 -0.822 0.000 1.045 159 S CB 0.915 63.005 63.200 -1.850 0.000 0.873 159 S HN 0.405 nan 8.310 nan 0.000 0.516 160 P HA -0.014 nan 4.420 nan 0.000 0.219 160 P C 1.309 178.459 177.300 -0.250 0.000 1.150 160 P CA 1.105 64.074 63.100 -0.218 0.000 0.814 160 P CB -0.256 31.446 31.700 0.002 0.000 0.787 161 W N -0.656 120.401 121.300 -0.405 0.000 2.388 161 W HA 0.033 4.693 4.660 -0.000 0.000 0.294 161 W C 2.209 178.550 176.519 -0.297 0.000 1.212 161 W CA 0.569 57.625 57.345 -0.482 0.000 1.271 161 W CB -1.667 27.363 29.460 -0.716 0.000 1.126 161 W HN -0.189 nan 8.180 nan 0.000 0.535 162 M N 1.141 120.368 119.600 -0.622 0.000 2.065 162 M HA -0.226 4.254 4.480 0.000 0.000 0.259 162 M C 1.829 178.091 176.300 -0.065 0.000 1.069 162 M CA 2.515 57.646 55.300 -0.281 0.000 1.110 162 M CB -0.525 31.795 32.600 -0.467 0.000 1.328 162 M HN 0.029 nan 8.290 nan 0.000 0.405 163 V N 1.068 120.893 119.914 -0.148 0.000 2.295 163 V HA -0.329 3.791 4.120 0.000 0.000 0.246 163 V C 2.414 178.487 176.094 -0.034 0.000 1.049 163 V CA 2.295 64.545 62.300 -0.084 0.000 1.024 163 V CB -0.733 31.057 31.823 -0.055 0.000 0.648 163 V HN 0.578 nan 8.190 nan 0.000 0.447 164 M N -0.643 118.952 119.600 -0.008 0.000 2.108 164 M HA -0.263 4.217 4.480 0.000 0.000 0.261 164 M C 2.324 178.629 176.300 0.008 0.000 1.066 164 M CA 1.940 57.277 55.300 0.061 0.000 1.107 164 M CB -0.535 32.186 32.600 0.202 0.000 1.356 164 M HN 0.367 nan 8.290 nan 0.000 0.406 165 Q N 0.048 119.777 119.800 -0.118 0.000 2.119 165 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 165 Q C 2.237 178.157 176.000 -0.133 0.000 0.972 165 Q CA 1.495 57.222 55.803 -0.127 0.000 0.847 165 Q CB -0.287 28.397 28.738 -0.089 0.000 0.903 165 Q HN 0.602 nan 8.270 nan 0.000 0.433 166 A N 0.949 123.704 122.820 -0.108 0.000 2.119 166 A HA -0.105 4.215 4.320 0.000 0.000 0.217 166 A C 2.121 179.593 177.584 -0.186 0.000 1.153 166 A CA 1.523 53.424 52.037 -0.226 0.000 0.692 166 A CB -0.480 18.456 19.000 -0.106 0.000 0.799 166 A HN 0.475 nan 8.150 nan 0.000 0.458 167 T N -2.547 111.936 114.554 -0.118 0.000 3.081 167 T HA 0.058 4.408 4.350 0.000 0.000 0.250 167 T C 0.632 175.265 174.700 -0.113 0.000 1.100 167 T CA -0.002 62.040 62.100 -0.097 0.000 1.038 167 T CB -0.481 68.361 68.868 -0.042 0.000 0.962 167 T HN 0.386 nan 8.240 nan 0.000 0.516 168 N N 1.601 120.203 118.700 -0.163 0.000 2.442 168 N HA 0.103 4.843 4.740 0.000 0.000 0.265 168 N C 1.150 176.494 175.510 -0.277 0.000 1.138 168 N CA -0.238 52.648 53.050 -0.272 0.000 0.956 168 N CB 0.757 38.883 38.487 -0.602 0.000 1.067 168 N HN 0.235 nan 8.380 nan 0.000 0.474 169 R N 2.530 122.901 120.500 -0.215 0.000 2.096 169 R HA -0.219 4.121 4.340 0.000 0.000 0.240 169 R C 1.208 177.391 176.300 -0.195 0.000 1.139 169 R CA 1.892 57.887 56.100 -0.175 0.000 0.952 169 R CB 0.019 30.241 30.300 -0.130 0.000 0.854 169 R HN 0.661 nan 8.270 nan 0.000 0.436 170 E N -0.256 119.806 120.200 -0.230 0.000 2.112 170 E HA -0.042 4.308 4.350 0.000 0.000 0.190 170 E C 1.704 178.174 176.600 -0.217 0.000 0.979 170 E CA 1.110 57.393 56.400 -0.196 0.000 0.814 170 E CB -0.045 29.550 29.700 -0.175 0.000 0.762 170 E HN 0.367 nan 8.360 nan 0.000 0.460 171 A N 1.073 123.704 122.820 -0.314 0.000 1.892 171 A HA -0.270 4.050 4.320 0.000 0.000 0.218 171 A C 2.227 179.641 177.584 -0.284 0.000 1.188 171 A CA 1.974 53.834 52.037 -0.296 0.000 0.631 171 A CB -0.653 18.134 19.000 -0.355 0.000 0.822 171 A HN 0.245 nan 8.150 nan 0.000 0.447 172 R N -0.257 120.074 120.500 -0.281 0.000 2.120 172 R HA -0.124 4.216 4.340 0.000 0.000 0.234 172 R C 2.052 178.244 176.300 -0.180 0.000 1.123 172 R CA 1.658 57.605 56.100 -0.255 0.000 0.975 172 R CB -0.227 29.939 30.300 -0.223 0.000 0.866 172 R HN 0.507 nan 8.270 nan 0.000 0.446 173 K N -0.198 120.112 120.400 -0.151 0.000 2.097 173 K HA -0.097 4.223 4.320 0.000 0.000 0.206 173 K C 2.132 178.681 176.600 -0.086 0.000 1.049 173 K CA 1.030 57.252 56.287 -0.108 0.000 0.933 173 K CB 0.019 32.462 32.500 -0.096 0.000 0.717 173 K HN 0.112 nan 8.250 nan 0.000 0.442 174 R N 0.928 121.377 120.500 -0.085 0.000 2.090 174 R HA -0.017 4.323 4.340 0.000 0.000 0.228 174 R C 2.333 178.645 176.300 0.020 0.000 1.110 174 R CA 0.841 56.937 56.100 -0.007 0.000 0.973 174 R CB -0.885 29.420 30.300 0.008 0.000 0.869 174 R HN 0.239 nan 8.270 nan 0.000 0.440 175 L N 0.555 121.719 121.223 -0.098 0.000 2.042 175 L HA -0.185 4.155 4.340 0.000 0.000 0.210 175 L C 2.325 179.138 176.870 -0.094 0.000 1.076 175 L CA 1.422 56.214 54.840 -0.079 0.000 0.749 175 L CB -0.552 41.431 42.059 -0.126 0.000 0.893 175 L HN 0.110 nan 8.230 nan 0.000 0.432 176 S N 0.075 115.732 115.700 -0.072 0.000 2.368 176 S HA -0.183 4.287 4.470 0.000 0.000 0.225 176 S C 2.242 176.785 174.600 -0.094 0.000 1.030 176 S CA 1.202 59.364 58.200 -0.063 0.000 0.999 176 S CB -0.374 62.787 63.200 -0.065 0.000 0.844 176 S HN 0.508 nan 8.310 nan 0.000 0.459 177 A N 0.621 123.385 122.820 -0.093 0.000 1.986 177 A HA -0.079 4.241 4.320 0.000 0.000 0.220 177 A C 1.686 179.114 177.584 -0.260 0.000 1.171 177 A CA 1.373 53.320 52.037 -0.151 0.000 0.640 177 A CB -0.784 18.130 19.000 -0.144 0.000 0.811 177 A HN 0.492 nan 8.150 nan 0.000 0.451 178 F N 0.469 120.138 119.950 -0.467 0.000 2.811 178 F HA -0.003 4.524 4.527 0.000 0.000 0.301 178 F C 2.461 177.916 175.800 -0.576 0.000 1.151 178 F CA 1.341 58.931 58.000 -0.683 0.000 1.412 178 F CB -0.161 38.022 39.000 -1.362 0.000 1.113 178 F HN 0.339 nan 8.300 nan 0.000 0.579 179 T N -2.665 111.768 114.554 -0.203 0.000 3.160 179 T HA -0.091 4.259 4.350 0.000 0.000 0.257 179 T C 0.937 175.640 174.700 0.005 0.000 1.147 179 T CA -0.122 61.985 62.100 0.012 0.000 1.064 179 T CB -0.353 68.559 68.868 0.074 0.000 0.949 179 T HN 0.287 nan 8.240 nan 0.000 0.526 180 Q N 1.047 120.807 119.800 -0.067 0.000 2.330 180 Q HA 0.239 4.579 4.340 0.000 0.000 0.279 180 Q C -0.364 175.617 176.000 -0.031 0.000 1.024 180 Q CA -0.414 55.353 55.803 -0.060 0.000 0.900 180 Q CB 0.454 29.128 28.738 -0.107 0.000 1.221 180 Q HN 0.547 nan 8.270 nan 0.000 0.396 181 L N 4.241 125.453 121.223 -0.018 0.000 2.453 181 L HA 0.171 4.511 4.340 0.000 0.000 0.272 181 L C -0.535 176.319 176.870 -0.026 0.000 1.182 181 L CA 0.501 55.334 54.840 -0.012 0.000 0.858 181 L CB 0.380 42.432 42.059 -0.011 0.000 1.120 181 L HN 0.557 nan 8.230 nan 0.000 0.474 182 K N 5.320 125.708 120.400 -0.020 0.000 2.375 182 K HA 0.574 4.894 4.320 0.000 0.000 0.249 182 K C -1.019 175.569 176.600 -0.019 0.000 0.942 182 K CA -0.649 55.622 56.287 -0.026 0.000 0.806 182 K CB 2.168 34.652 32.500 -0.027 0.000 1.227 182 K HN 0.527 nan 8.250 nan 0.000 0.430 183 L N 0.000 121.211 121.223 -0.020 0.000 2.949 183 L HA 0.000 4.340 4.340 0.000 0.000 0.249 183 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 183 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502