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 1bb0_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.149 176.117 0.054 0.000 1.063 16 I CA 0.000 61.334 61.300 0.056 0.000 1.566 16 I CB 0.000 38.018 38.000 0.030 0.000 1.214 17 V N 5.308 125.258 119.914 0.061 0.000 2.417 17 V HA 0.509 4.589 4.120 -0.067 0.000 0.291 17 V C 0.525 176.653 176.094 0.056 0.000 1.024 17 V CA -0.394 61.939 62.300 0.054 0.000 0.861 17 V CB 1.449 33.303 31.823 0.053 0.000 0.985 17 V HN 0.861 nan 8.190 nan 0.000 0.436 18 E N 1.591 121.817 120.200 0.043 0.000 2.694 18 E HA -0.171 4.138 4.350 -0.067 0.000 0.272 18 E C 0.574 177.200 176.600 0.043 0.000 1.040 18 E CA 1.010 57.433 56.400 0.038 0.000 0.809 18 E CB -1.248 28.478 29.700 0.042 0.000 1.389 18 E HN 0.997 nan 8.360 nan 0.000 0.413 19 G N -0.109 108.714 108.800 0.038 0.000 2.641 19 G HA2 0.710 4.630 3.960 -0.067 0.000 0.239 19 G HA3 0.710 4.630 3.960 -0.067 0.000 0.239 19 G C -0.011 174.899 174.900 0.018 0.000 1.402 19 G CA 0.404 45.523 45.100 0.031 0.000 1.046 19 G HN 0.380 nan 8.290 nan 0.000 0.565 20 S N -1.390 114.314 115.700 0.006 0.000 2.625 20 S HA 0.477 4.906 4.470 -0.067 0.000 0.271 20 S C -1.739 172.856 174.600 -0.009 0.000 1.161 20 S CA -0.917 57.285 58.200 0.004 0.000 0.820 20 S CB 1.883 65.089 63.200 0.009 0.000 1.137 20 S HN 0.383 nan 8.310 nan 0.000 0.470 21 D N 1.464 121.864 120.400 -0.000 0.000 2.414 21 D HA 0.509 5.109 4.640 -0.067 0.000 0.242 21 D C 0.485 176.791 176.300 0.012 0.000 1.129 21 D CA 0.370 54.370 54.000 0.000 0.000 0.885 21 D CB 0.907 41.727 40.800 0.032 0.000 1.198 21 D HN 0.849 nan 8.370 nan 0.000 0.437 22 A N 2.518 125.344 122.820 0.010 0.000 2.351 22 A HA 0.188 4.468 4.320 -0.067 0.000 0.257 22 A C 0.465 178.124 177.584 0.124 0.000 1.087 22 A CA -0.401 51.650 52.037 0.023 0.000 0.798 22 A CB 0.340 19.325 19.000 -0.026 0.000 1.033 22 A HN 0.525 nan 8.150 nan 0.000 0.488 23 E N 0.864 121.073 120.200 0.015 0.000 2.366 23 E HA 0.215 4.525 4.350 -0.067 0.000 0.266 23 E C -0.174 176.366 176.600 -0.100 0.000 1.051 23 E CA -0.490 55.889 56.400 -0.035 0.000 0.884 23 E CB 0.637 30.302 29.700 -0.059 0.000 1.006 23 E HN 0.465 nan 8.360 nan 0.000 0.417 24 I N 1.778 122.229 120.570 -0.198 0.000 2.775 24 I HA -0.071 4.059 4.170 -0.067 0.000 0.290 24 I C 1.541 177.594 176.117 -0.107 0.000 1.203 24 I CA 0.886 62.044 61.300 -0.237 0.000 1.433 24 I CB -0.403 37.472 38.000 -0.209 0.000 1.354 24 I HN 0.934 nan 8.210 nan 0.000 0.579 25 G N 5.333 114.099 108.800 -0.058 0.000 2.212 25 G HA2 -0.348 3.572 3.960 -0.067 0.000 0.267 25 G HA3 -0.348 3.572 3.960 -0.067 0.000 0.267 25 G C 0.992 175.737 174.900 -0.259 0.000 1.002 25 G CA 0.762 45.794 45.100 -0.114 0.000 0.729 25 G HN 0.708 nan 8.290 nan 0.000 0.517 26 M N -0.176 119.270 119.600 -0.257 0.000 2.394 26 M HA 0.172 4.611 4.480 -0.067 0.000 0.264 26 M C 1.423 177.362 176.300 -0.601 0.000 1.073 26 M CA 1.773 56.867 55.300 -0.344 0.000 1.111 26 M CB 0.272 32.731 32.600 -0.235 0.000 1.401 26 M HN 0.445 nan 8.290 nan 0.000 0.448 27 S N 0.203 115.486 115.700 -0.695 0.000 2.486 27 S HA 0.327 4.756 4.470 -0.067 0.000 0.144 27 S C -2.243 171.672 174.600 -1.142 0.000 1.542 27 S CA -1.138 56.385 58.200 -1.127 0.000 1.262 27 S CB 0.540 63.371 63.200 -0.615 0.000 1.462 27 S HN 0.148 nan 8.310 nan 0.000 0.381 28 P HA 0.098 nan 4.420 nan 0.000 0.237 28 P C 0.657 177.754 177.300 -0.339 0.000 1.178 28 P CA 0.303 63.054 63.100 -0.582 0.000 0.766 28 P CB -0.423 31.041 31.700 -0.394 0.000 0.876 29 W N -0.945 120.334 121.300 -0.034 0.000 3.290 29 W HA 0.412 5.037 4.660 -0.058 0.000 0.287 29 W C 0.540 177.077 176.519 0.030 0.000 1.288 29 W CA -0.607 56.731 57.345 -0.011 0.000 1.725 29 W CB -1.360 28.084 29.460 -0.026 0.000 1.103 29 W HN -0.156 nan 8.180 nan 0.000 0.670 30 Q N 2.342 122.146 119.800 0.007 0.000 2.271 30 Q HA 0.314 4.614 4.340 -0.067 0.000 0.273 30 Q C -0.709 175.422 176.000 0.218 0.000 1.051 30 Q CA 0.173 56.034 55.803 0.096 0.000 0.901 30 Q CB 0.877 29.542 28.738 -0.121 0.000 1.174 30 Q HN 0.120 nan 8.270 nan 0.000 0.385 31 V N 5.466 125.553 119.914 0.289 0.000 2.715 31 V HA 0.458 4.538 4.120 -0.067 0.000 0.310 31 V C -0.279 176.060 176.094 0.408 0.000 1.054 31 V CA -0.915 61.569 62.300 0.307 0.000 0.928 31 V CB 1.850 33.814 31.823 0.234 0.000 1.007 31 V HN 0.931 nan 8.190 nan 0.000 0.437 32 M N 4.582 124.358 119.600 0.293 0.000 2.149 32 M HA 0.537 4.976 4.480 -0.067 0.000 0.342 32 M C -1.432 174.969 176.300 0.169 0.000 1.068 32 M CA -0.584 54.828 55.300 0.187 0.000 0.991 32 M CB 1.145 33.620 32.600 -0.208 0.000 1.596 32 M HN 0.623 nan 8.290 nan 0.000 0.439 33 L N 5.863 127.198 121.223 0.186 0.000 2.283 33 L HA 0.401 4.701 4.340 -0.067 0.000 0.287 33 L C -1.595 175.380 176.870 0.174 0.000 1.073 33 L CA -0.221 54.712 54.840 0.155 0.000 0.822 33 L CB 0.491 42.620 42.059 0.117 0.000 1.186 33 L HN 0.706 nan 8.230 nan 0.000 0.436 34 F N 5.066 125.015 119.950 -0.001 0.000 2.467 34 F HA 0.446 4.945 4.527 -0.047 0.000 0.336 34 F C 0.094 175.886 175.800 -0.012 0.000 1.123 34 F CA -0.731 57.256 58.000 -0.022 0.000 0.964 34 F CB 1.170 40.144 39.000 -0.043 0.000 1.136 34 F HN 0.360 nan 8.300 nan 0.000 0.447 35 R N 5.251 125.413 120.500 -0.564 0.000 2.298 35 R HA 0.217 4.517 4.340 -0.067 0.000 0.310 35 R C 0.447 176.513 176.300 -0.390 0.000 1.068 35 R CA -0.291 55.589 56.100 -0.367 0.000 0.957 35 R CB 0.792 30.895 30.300 -0.329 0.000 1.003 35 R HN 0.743 nan 8.270 nan 0.000 0.454 36 K N 3.734 124.064 120.400 -0.117 0.000 2.611 36 K HA 0.076 4.356 4.320 -0.067 0.000 0.193 36 K C -1.540 175.022 176.600 -0.063 0.000 1.026 36 K CA -0.557 55.718 56.287 -0.020 0.000 1.063 36 K CB -0.681 31.833 32.500 0.022 0.000 0.839 36 K HN 0.522 nan 8.250 nan 0.000 0.505 37 P HA -0.168 nan 4.420 nan 0.000 0.272 37 P C -0.360 176.843 177.300 -0.161 0.000 1.210 37 P CA 0.662 63.708 63.100 -0.090 0.000 0.789 37 P CB 0.312 31.965 31.700 -0.079 0.000 0.849 38 Q N 0.727 120.432 119.800 -0.160 0.000 2.421 38 Q HA 0.429 4.729 4.340 -0.067 0.000 0.242 38 Q C 0.328 175.995 176.000 -0.555 0.000 1.024 38 Q CA -0.553 55.054 55.803 -0.326 0.000 0.891 38 Q CB -0.171 nan 28.738 nan 0.000 1.222 38 Q HN 0.634 nan 8.270 nan 0.000 0.483 39 E N 0.484 120.165 120.200 -0.866 0.000 2.408 39 E HA 0.638 4.948 4.350 -0.067 0.000 0.275 39 E C -0.957 175.278 176.600 -0.608 0.000 0.935 39 E CA -1.230 54.838 56.400 -0.554 0.000 0.775 39 E CB 1.632 31.179 29.700 -0.255 0.000 1.277 39 E HN 0.452 nan 8.360 nan 0.000 0.455 40 L N 2.570 123.678 121.223 -0.191 0.000 2.456 40 L HA 0.084 4.384 4.340 -0.067 0.000 0.277 40 L C -0.225 176.631 176.870 -0.022 0.000 1.124 40 L CA -0.149 54.686 54.840 -0.008 0.000 0.880 40 L CB 0.296 42.408 42.059 0.089 0.000 1.192 40 L HN 0.726 nan 8.230 nan 0.000 0.463 41 L N 4.926 126.137 121.223 -0.020 0.000 2.068 41 L HA 0.167 4.467 4.340 -0.067 0.000 0.204 41 L C 0.609 177.512 176.870 0.055 0.000 1.076 41 L CA 0.856 55.698 54.840 0.002 0.000 0.753 41 L CB -0.361 41.688 42.059 -0.018 0.000 0.910 41 L HN 0.817 nan 8.230 nan 0.000 0.439 42 c N -3.745 114.914 118.600 0.100 0.000 3.167 42 c HA 0.550 5.080 4.570 -0.067 0.000 0.348 42 c C 0.610 174.822 174.090 0.203 0.000 1.394 42 c CA -1.069 55.337 56.329 0.127 0.000 1.204 42 c CB 0.593 43.135 42.510 0.054 0.000 1.467 42 c HN 0.456 nan 8.230 nan 0.000 0.446 43 G N 0.061 108.996 108.800 0.226 0.000 2.510 43 G HA2 0.872 4.792 3.960 -0.067 0.000 0.280 43 G HA3 0.872 4.792 3.960 -0.067 0.000 0.280 43 G C -0.452 174.578 174.900 0.216 0.000 1.386 43 G CA 0.448 45.718 45.100 0.284 0.000 1.047 43 G HN 1.938 nan 8.290 nan 0.000 0.527 44 A N -1.855 121.101 122.820 0.228 0.000 2.490 44 A HA 0.733 5.012 4.320 -0.067 0.000 0.292 44 A C -0.499 177.222 177.584 0.229 0.000 1.047 44 A CA 0.261 52.422 52.037 0.206 0.000 0.632 44 A CB 0.713 19.827 19.000 0.190 0.000 1.323 44 A HN 2.159 nan 8.150 nan 0.000 0.448 45 S N -0.064 115.771 115.700 0.225 0.000 2.549 45 S HA 0.726 5.156 4.470 -0.067 0.000 0.280 45 S C -1.046 173.692 174.600 0.230 0.000 1.109 45 S CA -0.675 57.674 58.200 0.248 0.000 0.905 45 S CB 1.608 64.946 63.200 0.230 0.000 1.081 45 S HN 1.407 nan 8.310 nan 0.000 0.477 46 L N 4.014 125.388 121.223 0.251 0.000 2.265 46 L HA 0.501 4.801 4.340 -0.067 0.000 0.288 46 L C 0.414 177.386 176.870 0.170 0.000 1.058 46 L CA -0.633 54.336 54.840 0.215 0.000 0.809 46 L CB 0.946 43.129 42.059 0.206 0.000 1.179 46 L HN 1.011 nan 8.230 nan 0.000 0.429 47 I N 1.052 121.727 120.570 0.176 0.000 4.181 47 I HA 0.237 4.366 4.170 -0.067 0.000 0.331 47 I C 0.528 176.730 176.117 0.143 0.000 1.312 47 I CA -0.064 61.309 61.300 0.121 0.000 1.146 47 I CB 0.695 38.762 38.000 0.113 0.000 1.074 47 I HN 0.546 nan 8.210 nan 0.000 0.402 48 S N 0.615 116.455 115.700 0.232 0.000 2.757 48 S HA 0.212 4.642 4.470 -0.067 0.000 0.285 48 S C 0.000 174.832 174.600 0.386 0.000 1.196 48 S CA 0.065 58.441 58.200 0.294 0.000 0.856 48 S CB 0.893 64.278 63.200 0.308 0.000 1.212 48 S HN 0.284 nan 8.310 nan 0.000 0.516 49 D N -0.057 120.566 120.400 0.372 0.000 2.317 49 D HA 0.039 4.639 4.640 -0.067 0.000 0.211 49 D C 1.185 177.546 176.300 0.101 0.000 0.966 49 D CA 0.488 54.622 54.000 0.223 0.000 0.876 49 D CB -0.137 40.590 40.800 -0.123 0.000 0.927 49 D HN 0.448 nan 8.370 nan 0.000 0.519 50 R N -1.450 119.103 120.500 0.089 0.000 2.509 50 R HA 0.169 4.468 4.340 -0.067 0.000 0.297 50 R C -0.764 175.320 176.300 -0.360 0.000 0.951 50 R CA -0.256 55.753 56.100 -0.151 0.000 1.103 50 R CB 0.647 30.797 30.300 -0.251 0.000 1.283 50 R HN 0.062 nan 8.270 nan 0.000 0.534 51 W N 0.261 121.610 121.300 0.082 0.000 2.739 51 W HA 0.431 5.051 4.660 -0.067 0.000 0.331 51 W C -0.547 176.030 176.519 0.098 0.000 1.049 51 W CA -0.583 56.804 57.345 0.071 0.000 1.234 51 W CB 1.723 31.201 29.460 0.030 0.000 1.404 51 W HN -0.383 nan 8.180 nan 0.000 0.477 52 V N 4.665 124.773 119.914 0.323 0.000 2.581 52 V HA 0.463 4.543 4.120 -0.067 0.000 0.303 52 V C -0.795 175.470 176.094 0.284 0.000 1.041 52 V CA -1.085 61.372 62.300 0.262 0.000 0.907 52 V CB 1.629 33.570 31.823 0.196 0.000 0.994 52 V HN 0.333 nan 8.190 nan 0.000 0.442 53 L N 3.841 125.212 121.223 0.245 0.000 2.317 53 L HA 0.864 5.164 4.340 -0.067 0.000 0.281 53 L C -0.048 176.948 176.870 0.211 0.000 1.024 53 L CA 0.909 55.892 54.840 0.239 0.000 0.810 53 L CB 1.782 43.970 42.059 0.214 0.000 1.240 53 L HN 0.869 nan 8.230 nan 0.000 0.427 54 T N 2.667 117.339 114.554 0.197 0.000 2.671 54 T HA 0.794 5.104 4.350 -0.067 0.000 0.300 54 T C -1.398 173.361 174.700 0.098 0.000 1.238 54 T CA -0.060 62.124 62.100 0.141 0.000 1.020 54 T CB 1.195 70.133 68.868 0.116 0.000 1.503 54 T HN 0.857 nan 8.240 nan 0.000 0.497 55 A N 0.781 123.613 122.820 0.020 0.000 2.328 55 A HA 0.685 4.964 4.320 -0.067 0.000 0.284 55 A C 1.479 178.970 177.584 -0.155 0.000 1.160 55 A CA 0.290 52.300 52.037 -0.046 0.000 0.818 55 A CB 0.170 19.124 19.000 -0.078 0.000 1.087 55 A HN 1.167 nan 8.150 nan 0.000 0.504 56 A N 1.661 124.339 122.820 -0.238 0.000 1.978 56 A HA -0.186 4.094 4.320 -0.067 0.000 0.220 56 A C 1.820 179.194 177.584 -0.350 0.000 1.170 56 A CA 1.852 53.625 52.037 -0.440 0.000 0.636 56 A CB -0.954 17.404 19.000 -1.070 0.000 0.810 56 A HN 1.100 nan 8.150 nan 0.000 0.448 57 H N -1.900 117.038 119.070 -0.220 0.000 2.524 57 H HA -0.067 4.449 4.556 -0.067 0.000 0.282 57 H C 1.873 177.221 175.328 0.034 0.000 1.016 57 H CA 1.322 57.391 56.048 0.035 0.000 1.270 57 H CB -0.806 29.054 29.762 0.163 0.000 1.394 57 H HN 0.407 nan 8.280 nan 0.000 0.568 58 c N 1.253 119.597 118.600 -0.425 0.000 2.419 58 c HA 0.067 4.597 4.570 -0.067 0.000 0.281 58 c C 1.611 175.654 174.090 -0.079 0.000 1.336 58 c CA 0.162 56.344 56.329 -0.246 0.000 1.770 58 c CB -0.842 41.545 42.510 -0.205 0.000 1.929 58 c HN 0.346 nan 8.230 nan 0.000 0.509 59 L N -0.808 120.378 121.223 -0.061 0.000 2.365 59 L HA 0.387 4.686 4.340 -0.067 0.000 0.267 59 L C 0.471 177.338 176.870 -0.005 0.000 1.033 59 L CA -0.167 54.660 54.840 -0.021 0.000 0.802 59 L CB 0.511 42.563 42.059 -0.012 0.000 1.267 59 L HN -0.133 nan 8.230 nan 0.000 0.457 60 T N -0.899 113.645 114.554 -0.017 0.000 2.912 60 T HA 0.126 4.435 4.350 -0.067 0.000 0.280 60 T C 0.733 175.426 174.700 -0.011 0.000 0.989 60 T CA -0.461 61.629 62.100 -0.016 0.000 0.995 60 T CB 1.547 70.404 68.868 -0.018 0.000 1.077 60 T HN 0.551 nan 8.240 nan 0.000 0.531 61 E N 1.379 121.571 120.200 -0.014 0.000 2.097 61 E HA -0.133 4.176 4.350 -0.067 0.000 0.196 61 E C 2.366 178.964 176.600 -0.003 0.000 1.000 61 E CA 1.968 58.363 56.400 -0.009 0.000 0.804 61 E CB -0.560 29.130 29.700 -0.017 0.000 0.740 61 E HN 0.730 nan 8.360 nan 0.000 0.454 62 N N 0.926 119.622 118.700 -0.007 0.000 2.521 62 N HA -0.086 4.614 4.740 -0.067 0.000 0.188 62 N C 0.976 176.484 175.510 -0.005 0.000 1.146 62 N CA 1.201 54.248 53.050 -0.005 0.000 0.893 62 N CB -0.395 38.087 38.487 -0.008 0.000 0.975 62 N HN 0.065 nan 8.380 nan 0.000 0.451 63 D N -0.518 119.878 120.400 -0.008 0.000 2.305 63 D HA 0.175 4.775 4.640 -0.067 0.000 0.206 63 D C 0.332 176.626 176.300 -0.011 0.000 0.974 63 D CA 0.286 54.277 54.000 -0.015 0.000 0.871 63 D CB 0.440 41.226 40.800 -0.023 0.000 0.947 63 D HN 0.518 nan 8.370 nan 0.000 0.516 64 L N -0.010 121.217 121.223 0.007 0.000 2.303 64 L HA 0.505 4.805 4.340 -0.067 0.000 0.266 64 L C -0.754 176.151 176.870 0.059 0.000 1.011 64 L CA -0.986 53.870 54.840 0.027 0.000 0.818 64 L CB 1.670 43.748 42.059 0.030 0.000 1.326 64 L HN -0.277 nan 8.230 nan 0.000 0.435 65 L N 0.918 122.204 121.223 0.105 0.000 2.422 65 L HA 0.577 4.876 4.340 -0.067 0.000 0.264 65 L C -0.673 176.281 176.870 0.140 0.000 0.984 65 L CA -0.398 54.517 54.840 0.126 0.000 0.819 65 L CB 2.312 44.477 42.059 0.177 0.000 1.330 65 L HN 0.192 nan 8.230 nan 0.000 0.410 66 V N 4.114 124.090 119.914 0.103 0.000 2.394 66 V HA 0.557 4.637 4.120 -0.067 0.000 0.282 66 V C -0.175 175.966 176.094 0.078 0.000 1.031 66 V CA -0.623 61.739 62.300 0.103 0.000 0.881 66 V CB 1.610 33.489 31.823 0.093 0.000 0.982 66 V HN 0.633 nan 8.190 nan 0.000 0.451 67 R N 6.138 126.677 120.500 0.064 0.000 2.393 67 R HA 0.688 4.988 4.340 -0.067 0.000 0.315 67 R C -1.161 175.172 176.300 0.055 0.000 0.952 67 R CA -0.453 55.653 56.100 0.011 0.000 0.842 67 R CB 1.732 31.968 30.300 -0.106 0.000 1.163 67 R HN 0.589 nan 8.270 nan 0.000 0.450 68 I N 0.311 120.920 120.570 0.065 0.000 2.530 68 I HA 0.499 4.629 4.170 -0.067 0.000 0.297 68 I C 0.965 177.134 176.117 0.087 0.000 1.011 68 I CA -0.771 60.594 61.300 0.107 0.000 1.107 68 I CB 2.115 40.191 38.000 0.126 0.000 1.285 68 I HN 0.863 nan 8.210 nan 0.000 0.436 69 G N 3.212 112.079 108.800 0.112 0.000 2.141 69 G HA2 -0.207 3.713 3.960 -0.067 0.000 0.242 69 G HA3 -0.207 3.713 3.960 -0.067 0.000 0.242 69 G C 0.100 175.034 174.900 0.056 0.000 0.982 69 G CA -0.399 44.763 45.100 0.103 0.000 0.662 69 G HN 0.613 nan 8.290 nan 0.000 0.527 70 K N -1.081 119.385 120.400 0.110 0.000 2.168 70 K HA 0.549 4.829 4.320 -0.067 0.000 0.258 70 K C 0.765 177.550 176.600 0.310 0.000 1.010 70 K CA -0.070 56.286 56.287 0.117 0.000 0.929 70 K CB 1.079 33.580 32.500 0.001 0.000 0.998 70 K HN 0.339 nan 8.250 nan 0.000 0.479 71 H N -0.444 118.706 119.070 0.133 0.000 2.089 71 H HA 0.095 4.599 4.556 -0.088 0.000 0.206 71 H C 0.069 175.564 175.328 0.278 0.000 0.872 71 H CA 0.252 56.406 56.048 0.176 0.000 0.979 71 H CB 0.433 30.206 29.762 0.017 0.000 1.266 71 H HN 0.478 nan 8.280 nan 0.000 0.389 72 S N 0.672 116.419 115.700 0.077 0.000 2.565 72 S HA 0.131 4.560 4.470 -0.067 0.000 0.276 72 S C 1.440 175.964 174.600 -0.127 0.000 1.326 72 S CA -0.331 57.858 58.200 -0.020 0.000 1.045 72 S CB 1.017 64.204 63.200 -0.023 0.000 0.918 72 S HN 0.542 nan 8.310 nan 0.000 0.505 73 R N 1.991 122.403 120.500 -0.147 0.000 2.066 73 R HA -0.080 4.220 4.340 -0.067 0.000 0.232 73 R C 1.841 177.961 176.300 -0.301 0.000 1.131 73 R CA 2.234 58.096 56.100 -0.398 0.000 0.955 73 R CB -0.657 29.558 30.300 -0.141 0.000 0.851 73 R HN 0.853 nan 8.270 nan 0.000 0.432 74 T N -1.501 112.962 114.554 -0.152 0.000 2.990 74 T HA 0.239 4.548 4.350 -0.067 0.000 0.249 74 T C 0.516 175.162 174.700 -0.090 0.000 1.039 74 T CA -0.594 61.445 62.100 -0.102 0.000 1.036 74 T CB 0.108 68.955 68.868 -0.034 0.000 0.994 74 T HN 0.034 nan 8.240 nan 0.000 0.489 75 R N 1.070 121.519 120.500 -0.085 0.000 2.594 75 R HA 0.372 4.671 4.340 -0.067 0.000 0.272 75 R C -0.152 176.105 176.300 -0.073 0.000 1.074 75 R CA -0.544 55.523 56.100 -0.054 0.000 1.105 75 R CB 0.429 30.699 30.300 -0.051 0.000 1.008 75 R HN 0.389 nan 8.270 nan 0.000 0.472 76 Y N 1.357 121.578 120.300 -0.131 0.000 2.488 76 Y HA 0.404 4.925 4.550 -0.048 0.000 0.385 76 Y C -0.143 175.691 175.900 -0.110 0.000 1.371 76 Y CA -0.695 57.318 58.100 -0.146 0.000 1.712 76 Y CB 0.926 39.307 38.460 -0.132 0.000 1.715 76 Y HN 0.561 nan 8.280 nan 0.000 0.607 77 R N 1.241 121.425 120.500 -0.526 0.000 2.560 77 R HA 0.209 4.509 4.340 -0.067 0.000 0.267 77 R C -0.808 175.375 176.300 -0.195 0.000 1.150 77 R CA 0.159 56.080 56.100 -0.299 0.000 0.997 77 R CB 0.310 30.588 30.300 -0.036 0.000 1.250 77 R HN 1.008 nan 8.270 nan 0.000 0.433 78 N N 2.050 120.668 118.700 -0.137 0.000 2.965 78 N HA -0.246 4.454 4.740 -0.067 0.000 0.232 78 N C 0.463 175.913 175.510 -0.100 0.000 0.913 78 N CA 1.473 54.477 53.050 -0.077 0.000 0.981 78 N CB -0.656 37.802 38.487 -0.049 0.000 1.077 78 N HN 0.489 nan 8.380 nan 0.000 0.589 79 I N 0.562 121.015 120.570 -0.195 0.000 3.518 79 I HA 0.019 4.149 4.170 -0.067 0.000 0.260 79 I C 1.083 177.106 176.117 -0.157 0.000 1.148 79 I CA -0.015 61.145 61.300 -0.234 0.000 1.440 79 I CB 0.030 37.768 38.000 -0.436 0.000 1.485 79 I HN 0.142 nan 8.210 nan 0.000 0.456 80 E N 2.812 122.874 120.200 -0.230 0.000 2.349 80 E HA 0.302 4.611 4.350 -0.067 0.000 0.262 80 E C -0.841 175.708 176.600 -0.086 0.000 1.088 80 E CA -0.566 55.744 56.400 -0.149 0.000 0.899 80 E CB 1.039 30.614 29.700 -0.209 0.000 1.044 80 E HN -0.107 nan 8.360 nan 0.000 0.420 81 K N 2.344 122.740 120.400 -0.007 0.000 2.324 81 K HA 0.479 4.759 4.320 -0.067 0.000 0.253 81 K C -0.732 175.895 176.600 0.045 0.000 0.932 81 K CA -0.724 55.585 56.287 0.037 0.000 0.799 81 K CB 1.635 34.169 32.500 0.058 0.000 1.154 81 K HN 0.562 nan 8.250 nan 0.000 0.425 82 I N 2.381 122.987 120.570 0.061 0.000 2.355 82 I HA 0.276 4.406 4.170 -0.067 0.000 0.288 82 I C -0.126 176.019 176.117 0.046 0.000 0.999 82 I CA -0.481 60.851 61.300 0.053 0.000 1.163 82 I CB 1.575 39.616 38.000 0.068 0.000 1.316 82 I HN 0.400 nan 8.210 nan 0.000 0.454 83 S N 5.385 121.112 115.700 0.045 0.000 2.664 83 S HA 0.646 5.076 4.470 -0.067 0.000 0.304 83 S C -0.189 174.429 174.600 0.030 0.000 1.099 83 S CA -0.768 57.451 58.200 0.031 0.000 1.003 83 S CB 2.275 65.489 63.200 0.023 0.000 1.092 83 S HN 0.395 nan 8.310 nan 0.000 0.525 84 M N 1.700 121.309 119.600 0.014 0.000 2.423 84 M HA 0.503 4.943 4.480 -0.067 0.000 0.335 84 M C -0.559 175.740 176.300 -0.002 0.000 1.177 84 M CA -0.632 54.674 55.300 0.011 0.000 1.038 84 M CB 0.712 33.313 32.600 0.003 0.000 1.641 84 M HN 0.600 nan 8.290 nan 0.000 0.455 85 L N 1.326 122.551 121.223 0.003 0.000 2.350 85 L HA 0.363 4.662 4.340 -0.067 0.000 0.275 85 L C 1.504 178.360 176.870 -0.023 0.000 1.099 85 L CA -0.107 54.728 54.840 -0.009 0.000 0.808 85 L CB 0.657 42.722 42.059 0.011 0.000 1.149 85 L HN 0.915 nan 8.230 nan 0.000 0.442 86 E N 1.427 121.600 120.200 -0.045 0.000 2.166 86 E HA 0.033 4.343 4.350 -0.067 0.000 0.192 86 E C -0.014 176.573 176.600 -0.022 0.000 0.967 86 E CA 0.579 56.956 56.400 -0.039 0.000 0.840 86 E CB 0.712 30.374 29.700 -0.064 0.000 0.795 86 E HN 0.296 nan 8.360 nan 0.000 0.470 87 K N 0.395 120.791 120.400 -0.007 0.000 2.572 87 K HA 0.381 4.661 4.320 -0.067 0.000 0.263 87 K C -1.674 174.920 176.600 -0.011 0.000 0.932 87 K CA -0.494 55.771 56.287 -0.036 0.000 0.838 87 K CB 1.443 33.978 32.500 0.060 0.000 1.366 87 K HN 0.035 nan 8.250 nan 0.000 0.425 88 I N 3.478 123.944 120.570 -0.173 0.000 2.441 88 I HA 0.394 4.523 4.170 -0.067 0.000 0.295 88 I C -0.867 175.056 176.117 -0.324 0.000 0.994 88 I CA -1.026 60.240 61.300 -0.055 0.000 1.144 88 I CB 1.208 39.210 38.000 0.003 0.000 1.314 88 I HN 0.405 nan 8.210 nan 0.000 0.445 89 Y N 5.982 126.426 120.300 0.239 0.000 2.326 89 Y HA 0.508 5.018 4.550 -0.068 0.000 0.331 89 Y C -0.010 176.130 175.900 0.400 0.000 0.962 89 Y CA -0.801 57.489 58.100 0.316 0.000 1.167 89 Y CB 1.297 39.949 38.460 0.320 0.000 1.148 89 Y HN 0.236 nan 8.280 nan 0.000 0.463 90 I N 3.150 123.966 120.570 0.410 0.000 2.437 90 I HA 0.148 4.278 4.170 -0.067 0.000 0.298 90 I C 0.406 176.666 176.117 0.238 0.000 0.984 90 I CA -0.840 60.625 61.300 0.276 0.000 1.214 90 I CB 1.235 39.345 38.000 0.183 0.000 1.365 90 I HN 0.654 nan 8.210 nan 0.000 0.469 91 H N 8.313 127.223 119.070 -0.268 0.000 3.070 91 H HA 0.034 4.550 4.556 -0.068 0.000 0.313 91 H C -1.625 173.630 175.328 -0.122 0.000 0.997 91 H CA -0.959 54.712 56.048 -0.630 0.000 1.438 91 H CB 1.253 30.502 29.762 -0.855 0.000 1.455 91 H HN 0.301 nan 8.280 nan 0.000 0.575 92 P HA -0.130 nan 4.420 nan 0.000 0.218 92 P C 0.467 177.923 177.300 0.259 0.000 1.146 92 P CA 1.396 64.607 63.100 0.184 0.000 0.813 92 P CB 0.212 31.974 31.700 0.103 0.000 0.778 93 R N -1.939 118.841 120.500 0.467 0.000 2.552 93 R HA 0.131 4.430 4.340 -0.067 0.000 0.314 93 R C 0.224 176.515 176.300 -0.015 0.000 1.041 93 R CA -0.720 55.456 56.100 0.126 0.000 1.076 93 R CB -0.398 29.943 30.300 0.068 0.000 1.290 93 R HN 0.126 nan 8.270 nan 0.000 0.563 94 Y N 2.296 122.564 120.300 -0.053 0.000 2.810 94 Y HA -0.072 4.438 4.550 -0.066 0.000 0.332 94 Y C -0.088 175.774 175.900 -0.063 0.000 1.243 94 Y CA -0.503 57.555 58.100 -0.070 0.000 1.537 94 Y CB 0.141 38.639 38.460 0.064 0.000 1.265 94 Y HN -0.062 nan 8.280 nan 0.000 0.572 95 N N 8.431 126.946 118.700 -0.307 0.000 2.817 95 N HA 0.072 4.772 4.740 -0.067 0.000 0.234 95 N C -0.459 174.686 175.510 -0.608 0.000 1.066 95 N CA -0.709 52.030 53.050 -0.519 0.000 0.926 95 N CB -0.175 38.116 38.487 -0.326 0.000 1.176 95 N HN 0.760 nan 8.380 nan 0.000 0.506 96 W N 3.799 124.599 121.300 -0.833 0.000 2.564 96 W HA 0.224 4.844 4.660 -0.067 0.000 0.447 96 W C 0.827 177.158 176.519 -0.314 0.000 0.701 96 W CA -0.604 56.380 57.345 -0.601 0.000 2.223 96 W CB -0.549 28.555 29.460 -0.594 0.000 0.990 96 W HN 0.543 nan 8.180 nan 0.000 0.698 97 E N 3.238 123.243 120.200 -0.325 0.000 2.072 97 E HA -0.347 3.963 4.350 -0.067 0.000 0.218 97 E C 1.185 177.599 176.600 -0.310 0.000 1.051 97 E CA 2.898 59.134 56.400 -0.273 0.000 0.880 97 E CB -0.143 29.401 29.700 -0.260 0.000 0.783 97 E HN 0.416 nan 8.360 nan 0.000 0.473 98 N N -0.663 117.839 118.700 -0.329 0.000 2.194 98 N HA 0.066 4.765 4.740 -0.067 0.000 0.231 98 N C 0.170 175.422 175.510 -0.430 0.000 1.247 98 N CA 0.144 52.920 53.050 -0.456 0.000 0.884 98 N CB 0.196 38.445 38.487 -0.396 0.000 1.146 98 N HN 0.346 nan 8.380 nan 0.000 0.516 99 L N -0.055 121.028 121.223 -0.232 0.000 3.717 99 L HA -0.229 4.071 4.340 -0.067 0.000 0.411 99 L C -0.654 176.278 176.870 0.103 0.000 1.233 99 L CA 0.563 55.414 54.840 0.018 0.000 0.917 99 L CB -1.905 40.160 42.059 0.010 0.000 1.902 99 L HN 0.249 nan 8.230 nan 0.000 0.894 100 D N 1.322 121.722 120.400 -0.000 0.000 2.425 100 D HA 0.293 4.892 4.640 -0.067 0.000 0.247 100 D C 0.942 177.260 176.300 0.030 0.000 1.147 100 D CA 0.367 54.372 54.000 0.008 0.000 0.879 100 D CB 0.445 41.203 40.800 -0.069 0.000 1.179 100 D HN 0.225 nan 8.370 nan 0.000 0.456 101 R N 1.806 122.302 120.500 -0.007 0.000 3.418 101 R HA -0.190 4.110 4.340 -0.067 0.000 0.274 101 R C -0.810 175.479 176.300 -0.018 0.000 1.108 101 R CA 0.464 56.482 56.100 -0.138 0.000 0.741 101 R CB -1.796 28.194 30.300 -0.517 0.000 1.223 101 R HN 0.448 nan 8.270 nan 0.000 0.434 102 D N 1.386 121.838 120.400 0.088 0.000 2.545 102 D HA 0.328 4.927 4.640 -0.067 0.000 0.227 102 D C -0.232 176.063 176.300 -0.008 0.000 1.150 102 D CA 0.295 54.331 54.000 0.061 0.000 1.046 102 D CB 0.112 41.050 40.800 0.231 0.000 1.098 102 D HN 0.385 nan 8.370 nan 0.000 0.502 103 I N 0.983 121.484 120.570 -0.115 0.000 2.775 103 I HA 0.631 4.761 4.170 -0.067 0.000 0.295 103 I C -1.807 174.302 176.117 -0.014 0.000 1.287 103 I CA -0.545 60.748 61.300 -0.011 0.000 1.029 103 I CB 1.693 39.713 38.000 0.033 0.000 1.282 103 I HN 0.249 nan 8.210 nan 0.000 0.426 104 A N 6.913 129.843 122.820 0.182 0.000 2.587 104 A HA 0.846 5.126 4.320 -0.067 0.000 0.293 104 A C -2.125 175.733 177.584 0.457 0.000 1.087 104 A CA -0.543 51.700 52.037 0.344 0.000 0.692 104 A CB 1.790 20.904 19.000 0.191 0.000 1.291 104 A HN 0.610 nan 8.150 nan 0.000 0.407 105 L N 1.193 122.749 121.223 0.555 0.000 2.346 105 L HA 0.662 4.962 4.340 -0.067 0.000 0.276 105 L C -0.569 176.624 176.870 0.539 0.000 1.006 105 L CA -0.270 54.861 54.840 0.485 0.000 0.817 105 L CB 1.908 44.157 42.059 0.317 0.000 1.272 105 L HN 0.752 nan 8.230 nan 0.000 0.421 106 M N 3.946 123.810 119.600 0.441 0.000 2.190 106 M HA 0.380 4.819 4.480 -0.067 0.000 0.312 106 M C -0.743 175.626 176.300 0.116 0.000 0.990 106 M CA -0.664 54.809 55.300 0.289 0.000 0.927 106 M CB 1.871 34.577 32.600 0.177 0.000 1.571 106 M HN 0.381 nan 8.290 nan 0.000 0.427 107 K N 4.389 124.738 120.400 -0.085 0.000 2.234 107 K HA 0.639 4.918 4.320 -0.067 0.000 0.277 107 K C -1.123 175.271 176.600 -0.344 0.000 1.038 107 K CA -0.559 55.315 56.287 -0.687 0.000 0.888 107 K CB 0.979 32.792 32.500 -1.145 0.000 1.091 107 K HN 0.721 nan 8.250 nan 0.000 0.467 108 L N 3.280 124.298 121.223 -0.341 0.000 2.461 108 L HA 0.081 4.380 4.340 -0.067 0.000 0.272 108 L C 1.425 178.199 176.870 -0.161 0.000 1.197 108 L CA -0.644 54.093 54.840 -0.171 0.000 0.836 108 L CB 0.396 42.385 42.059 -0.117 0.000 1.105 108 L HN 0.756 nan 8.230 nan 0.000 0.477 109 K N 1.018 121.364 120.400 -0.090 0.000 2.211 109 K HA -0.065 4.214 4.320 -0.067 0.000 0.204 109 K C -0.239 176.321 176.600 -0.066 0.000 1.047 109 K CA 0.987 57.234 56.287 -0.066 0.000 0.935 109 K CB 0.152 32.630 32.500 -0.037 0.000 0.728 109 K HN 0.398 nan 8.250 nan 0.000 0.452 110 K N -0.161 120.198 120.400 -0.068 0.000 2.557 110 K HA 0.323 4.602 4.320 -0.067 0.000 0.261 110 K C -2.944 173.618 176.600 -0.064 0.000 0.932 110 K CA -1.740 54.511 56.287 -0.060 0.000 0.829 110 K CB 1.606 34.082 32.500 -0.040 0.000 1.358 110 K HN -0.118 nan 8.250 nan 0.000 0.430 111 P HA 0.081 nan 4.420 nan 0.000 0.265 111 P C -0.126 177.131 177.300 -0.071 0.000 1.193 111 P CA -0.233 62.822 63.100 -0.076 0.000 0.765 111 P CB 0.539 32.184 31.700 -0.091 0.000 0.823 112 V N 2.603 122.489 119.914 -0.047 0.000 3.036 112 V HA 0.620 4.700 4.120 -0.067 0.000 0.308 112 V C -0.151 175.857 176.094 -0.144 0.000 1.070 112 V CA -0.603 61.689 62.300 -0.013 0.000 1.056 112 V CB 1.227 33.112 31.823 0.104 0.000 1.084 112 V HN 0.710 nan 8.190 nan 0.000 0.471 113 A N 4.329 127.107 122.820 -0.070 0.000 2.304 113 A HA 0.752 5.032 4.320 -0.067 0.000 0.323 113 A C -0.638 177.012 177.584 0.110 0.000 1.195 113 A CA -0.540 51.414 52.037 -0.137 0.000 0.826 113 A CB 0.356 19.321 19.000 -0.057 0.000 1.184 113 A HN 0.632 nan 8.150 nan 0.000 0.496 114 F N 1.599 121.578 119.950 0.047 0.000 2.490 114 F HA 0.496 4.981 4.527 -0.071 0.000 0.336 114 F C 1.383 177.222 175.800 0.065 0.000 1.178 114 F CA 0.320 58.363 58.000 0.071 0.000 1.301 114 F CB 0.589 39.641 39.000 0.088 0.000 1.175 114 F HN 0.798 nan 8.300 nan 0.000 0.593 115 S N -0.557 115.308 115.700 0.276 0.000 2.683 115 S HA 0.284 4.714 4.470 -0.067 0.000 0.269 115 S C -0.019 174.550 174.600 -0.052 0.000 1.165 115 S CA -0.742 57.520 58.200 0.103 0.000 0.840 115 S CB 0.953 64.237 63.200 0.141 0.000 1.169 115 S HN 0.327 nan 8.310 nan 0.000 0.490 116 D N -0.023 120.199 120.400 -0.297 0.000 2.263 116 D HA 0.053 4.653 4.640 -0.067 0.000 0.208 116 D C 0.723 176.646 176.300 -0.629 0.000 0.971 116 D CA 1.623 55.277 54.000 -0.576 0.000 0.867 116 D CB -0.268 39.987 40.800 -0.908 0.000 0.929 116 D HN 0.594 nan 8.370 nan 0.000 0.492 117 Y N -0.863 119.419 120.300 -0.031 0.000 2.445 117 Y HA 0.365 4.897 4.550 -0.029 0.000 0.247 117 Y C 0.635 176.506 175.900 -0.049 0.000 1.129 117 Y CA -0.282 57.781 58.100 -0.063 0.000 1.251 117 Y CB 0.774 39.205 38.460 -0.049 0.000 1.176 117 Y HN -0.186 nan 8.280 nan 0.000 0.522 118 I N 0.711 121.348 120.570 0.111 0.000 2.439 118 I HA 0.359 4.488 4.170 -0.067 0.000 0.283 118 I C -1.218 174.929 176.117 0.050 0.000 1.023 118 I CA -0.475 60.896 61.300 0.117 0.000 1.100 118 I CB 1.298 39.429 38.000 0.218 0.000 1.238 118 I HN 0.047 nan 8.210 nan 0.000 0.445 119 H N 7.117 126.073 119.070 -0.189 0.000 3.085 119 H HA 0.461 4.975 4.556 -0.069 0.000 0.356 119 H C -2.925 172.302 175.328 -0.169 0.000 1.178 119 H CA -1.153 54.661 56.048 -0.389 0.000 1.214 119 H CB 3.134 32.779 29.762 -0.194 0.000 1.881 119 H HN 0.210 nan 8.280 nan 0.000 0.538 120 P HA 0.132 nan 4.420 nan 0.000 0.277 120 P C -0.602 176.709 177.300 0.019 0.000 1.240 120 P CA -0.377 62.624 63.100 -0.165 0.000 0.798 120 P CB 1.572 33.119 31.700 -0.256 0.000 0.979 121 V N 2.460 122.337 119.914 -0.062 0.000 2.997 121 V HA 0.234 4.314 4.120 -0.067 0.000 0.311 121 V C -0.021 175.904 176.094 -0.282 0.000 1.066 121 V CA -0.368 61.642 62.300 -0.482 0.000 1.039 121 V CB 1.146 32.382 31.823 -0.979 0.000 1.081 121 V HN 0.685 nan 8.190 nan 0.000 0.467 122 C N 4.669 123.755 119.300 -0.357 0.000 2.443 122 C HA 0.500 4.920 4.460 -0.067 0.000 0.369 122 C C 0.137 175.104 174.990 -0.039 0.000 1.241 122 C CA -0.839 58.036 59.018 -0.239 0.000 2.413 122 C CB 0.116 27.511 27.740 -0.574 0.000 2.451 122 C HN 0.708 nan 8.230 nan 0.000 0.595 123 L N 3.747 125.032 121.223 0.103 0.000 2.309 123 L HA 0.402 4.702 4.340 -0.067 0.000 0.282 123 L C -1.966 175.098 176.870 0.323 0.000 1.036 123 L CA -1.408 53.548 54.840 0.192 0.000 0.806 123 L CB 1.103 43.242 42.059 0.132 0.000 1.220 123 L HN 0.443 nan 8.230 nan 0.000 0.429 124 P HA 0.088 nan 4.420 nan 0.000 0.272 124 P C -1.452 175.939 177.300 0.152 0.000 1.223 124 P CA -0.368 62.806 63.100 0.123 0.000 0.784 124 P CB 0.597 32.321 31.700 0.041 0.000 0.923 125 D N 0.110 120.467 120.400 -0.073 0.000 2.268 125 D HA 0.081 4.680 4.640 -0.067 0.000 0.249 125 D C 1.077 177.105 176.300 -0.453 0.000 1.008 125 D CA -0.720 53.244 54.000 -0.061 0.000 0.939 125 D CB 1.183 41.944 40.800 -0.065 0.000 1.170 125 D HN 0.099 nan 8.370 nan 0.000 0.468 126 R N 0.699 120.905 120.500 -0.490 0.000 2.133 126 R HA -0.227 4.073 4.340 -0.067 0.000 0.247 126 R C 2.179 178.108 176.300 -0.619 0.000 1.151 126 R CA 2.820 58.337 56.100 -0.973 0.000 0.971 126 R CB -1.713 28.411 30.300 -0.292 0.000 0.866 126 R HN 0.767 nan 8.270 nan 0.000 0.447 127 E N -0.281 119.702 120.200 -0.361 0.000 2.158 127 E HA 0.053 4.363 4.350 -0.067 0.000 0.191 127 E C 1.373 177.792 176.600 -0.301 0.000 0.982 127 E CA 1.024 57.264 56.400 -0.267 0.000 0.823 127 E CB -0.784 28.813 29.700 -0.171 0.000 0.766 127 E HN 0.653 nan 8.360 nan 0.000 0.468 128 T N 0.965 115.291 114.554 -0.380 0.000 2.817 128 T HA 0.407 4.717 4.350 -0.067 0.000 0.295 128 T C 0.974 175.440 174.700 -0.391 0.000 0.958 128 T CA 0.760 62.593 62.100 -0.445 0.000 1.157 128 T CB 0.204 68.601 68.868 -0.785 0.000 0.898 128 T HN 0.487 nan 8.240 nan 0.000 0.536 129 L N 1.716 122.883 121.223 -0.094 0.000 1.975 129 L HA -0.138 4.162 4.340 -0.067 0.000 0.492 129 L C 0.644 177.441 176.870 -0.122 0.000 0.724 129 L CA 0.334 55.181 54.840 0.011 0.000 3.076 129 L CB -0.881 41.147 42.059 -0.052 0.000 0.784 129 L HN 0.518 nan 8.230 nan 0.000 0.730 130 L N 3.184 124.266 121.223 -0.235 0.000 2.382 130 L HA 0.140 4.440 4.340 -0.067 0.000 0.259 130 L C 0.144 176.797 176.870 -0.361 0.000 1.291 130 L CA 0.851 55.492 54.840 -0.332 0.000 1.176 130 L CB 0.021 41.868 42.059 -0.353 0.000 1.373 130 L HN 0.261 nan 8.230 nan 0.000 0.426 131 Q N 1.443 120.945 119.800 -0.496 0.000 2.356 131 Q HA 0.472 4.772 4.340 -0.067 0.000 0.270 131 Q C -0.300 175.420 176.000 -0.467 0.000 1.058 131 Q CA -0.733 54.694 55.803 -0.626 0.000 0.802 131 Q CB 2.873 30.877 28.738 -1.224 0.000 1.303 131 Q HN 0.557 nan 8.270 nan 0.000 0.444 132 A N 0.682 123.325 122.820 -0.294 0.000 2.546 132 A HA 0.402 4.682 4.320 -0.067 0.000 0.243 132 A C 1.197 178.730 177.584 -0.084 0.000 1.063 132 A CA 1.322 53.261 52.037 -0.164 0.000 0.757 132 A CB -0.522 18.404 19.000 -0.123 0.000 0.991 132 A HN 1.060 nan 8.150 nan 0.000 0.503 133 G N 0.713 109.507 108.800 -0.010 0.000 2.268 133 G HA2 -0.241 3.679 3.960 -0.067 0.000 0.240 133 G HA3 -0.241 3.679 3.960 -0.067 0.000 0.240 133 G C 0.139 175.168 174.900 0.215 0.000 1.010 133 G CA 0.426 45.579 45.100 0.087 0.000 0.618 133 G HN 0.797 nan 8.290 nan 0.000 0.516 134 Y N 1.864 122.132 120.300 -0.053 0.000 2.411 134 Y HA 0.543 5.052 4.550 -0.068 0.000 0.333 134 Y C 1.166 177.049 175.900 -0.028 0.000 1.186 134 Y CA -0.558 57.513 58.100 -0.048 0.000 1.381 134 Y CB 0.614 39.033 38.460 -0.067 0.000 1.273 134 Y HN 0.155 nan 8.280 nan 0.000 0.546 135 K N 1.498 121.962 120.400 0.106 0.000 2.130 135 K HA 0.661 4.941 4.320 -0.067 0.000 0.268 135 K C 0.303 176.910 176.600 0.013 0.000 0.983 135 K CA -0.557 55.763 56.287 0.054 0.000 0.893 135 K CB 1.400 33.911 32.500 0.018 0.000 1.066 135 K HN 0.847 nan 8.250 nan 0.000 0.450 136 G N 0.966 109.724 108.800 -0.071 0.000 2.788 136 G HA2 0.571 4.491 3.960 -0.067 0.000 0.293 136 G HA3 0.571 4.491 3.960 -0.067 0.000 0.293 136 G C -1.387 173.211 174.900 -0.504 0.000 1.305 136 G CA -0.651 44.118 45.100 -0.550 0.000 1.005 136 G HN 0.515 nan 8.290 nan 0.000 0.496 137 R N -0.634 119.505 120.500 -0.603 0.000 2.621 137 R HA 0.632 4.932 4.340 -0.067 0.000 0.292 137 R C -1.485 174.657 176.300 -0.264 0.000 0.969 137 R CA -0.439 55.515 56.100 -0.243 0.000 0.887 137 R CB 2.135 32.411 30.300 -0.040 0.000 1.180 137 R HN 0.367 nan 8.270 nan 0.000 0.450 138 V N 2.384 122.251 119.914 -0.079 0.000 2.715 138 V HA 0.616 4.696 4.120 -0.067 0.000 0.310 138 V C -0.290 175.810 176.094 0.010 0.000 1.054 138 V CA -0.743 61.584 62.300 0.044 0.000 0.928 138 V CB 1.972 33.922 31.823 0.212 0.000 1.007 138 V HN 0.997 nan 8.190 nan 0.000 0.437 139 T N -0.194 114.360 114.554 0.000 0.000 2.909 139 T HA 0.951 5.261 4.350 -0.067 0.000 0.299 139 T C -0.231 174.374 174.700 -0.158 0.000 1.073 139 T CA -0.244 61.785 62.100 -0.118 0.000 0.999 139 T CB 2.049 70.798 68.868 -0.198 0.000 1.098 139 T HN 1.543 nan 8.240 nan 0.000 0.477 140 G N -0.126 108.495 108.800 -0.298 0.000 2.322 140 G HA2 0.416 4.336 3.960 -0.067 0.000 0.295 140 G HA3 0.416 4.336 3.960 -0.067 0.000 0.295 140 G C -1.367 173.339 174.900 -0.324 0.000 1.369 140 G CA -0.804 44.115 45.100 -0.301 0.000 0.821 140 G HN 0.640 nan 8.290 nan 0.000 0.536 141 W N 0.981 122.302 121.300 0.034 0.000 2.991 141 W HA 0.392 5.013 4.660 -0.065 0.000 0.391 141 W C 1.071 177.610 176.519 0.034 0.000 1.054 141 W CA -0.150 57.207 57.345 0.020 0.000 1.856 141 W CB 0.715 30.189 29.460 0.023 0.000 1.132 141 W HN 0.812 nan 8.180 nan 0.000 0.601 142 G N 1.354 110.285 108.800 0.218 0.000 2.611 142 G HA2 0.026 3.945 3.960 -0.067 0.000 0.273 142 G HA3 0.026 3.945 3.960 -0.067 0.000 0.273 142 G C 0.276 175.248 174.900 0.120 0.000 1.305 142 G CA -0.461 44.736 45.100 0.162 0.000 1.010 142 G HN -0.125 nan 8.290 nan 0.000 0.509 143 N N -0.753 118.006 118.700 0.098 0.000 2.345 143 N HA -0.017 4.682 4.740 -0.067 0.000 0.243 143 N C 1.313 176.864 175.510 0.068 0.000 1.246 143 N CA -0.030 53.066 53.050 0.077 0.000 0.863 143 N CB 0.982 39.509 38.487 0.066 0.000 1.096 143 N HN 0.326 nan 8.380 nan 0.000 0.446 144 L N 0.231 121.489 121.223 0.058 0.000 2.416 144 L HA 0.136 4.436 4.340 -0.067 0.000 0.216 144 L C 0.514 177.410 176.870 0.043 0.000 1.098 144 L CA 0.813 55.682 54.840 0.048 0.000 0.840 144 L CB 0.062 42.146 42.059 0.043 0.000 0.981 144 L HN 0.306 nan 8.230 nan 0.000 0.462 145 K N 0.251 120.677 120.400 0.043 0.000 2.502 145 K HA 0.262 4.542 4.320 -0.067 0.000 0.257 145 K C -0.721 175.902 176.600 0.039 0.000 0.938 145 K CA -0.580 55.729 56.287 0.037 0.000 0.819 145 K CB 2.828 35.347 32.500 0.031 0.000 1.333 145 K HN -0.121 nan 8.250 nan 0.000 0.434 151 Q N 1.338 121.169 119.800 0.051 0.000 2.347 151 Q HA 0.549 4.848 4.340 -0.067 0.000 0.271 151 Q C -2.882 173.157 176.000 0.065 0.000 1.064 151 Q CA -1.957 53.886 55.803 0.068 0.000 0.800 151 Q CB 3.139 31.919 28.738 0.070 0.000 1.304 151 Q HN 0.275 nan 8.270 nan 0.000 0.438 152 P HA 0.030 nan 4.420 nan 0.000 0.274 152 P C 0.094 177.440 177.300 0.075 0.000 1.256 152 P CA -0.350 62.795 63.100 0.074 0.000 0.795 152 P CB 0.976 32.727 31.700 0.085 0.000 1.038 153 S N -0.906 114.823 115.700 0.048 0.000 2.470 153 S HA 0.139 4.569 4.470 -0.067 0.000 0.222 153 S C 0.833 175.450 174.600 0.028 0.000 1.024 153 S CA 0.179 58.400 58.200 0.034 0.000 0.931 153 S CB -0.150 63.062 63.200 0.020 0.000 0.791 153 S HN 0.286 nan 8.310 nan 0.000 0.513 154 V N 1.090 121.007 119.914 0.004 0.000 3.126 154 V HA 0.519 4.599 4.120 -0.067 0.000 0.314 154 V C -0.634 175.422 176.094 -0.064 0.000 1.138 154 V CA -1.370 60.855 62.300 -0.127 0.000 1.034 154 V CB 1.995 33.654 31.823 -0.272 0.000 1.075 154 V HN 0.490 nan 8.190 nan 0.000 0.442 155 L N 3.524 124.617 121.223 -0.216 0.000 2.578 155 L HA 0.119 4.419 4.340 -0.067 0.000 0.279 155 L C 0.090 176.781 176.870 -0.298 0.000 1.227 155 L CA 1.041 55.588 54.840 -0.489 0.000 0.900 155 L CB 0.224 41.928 42.059 -0.592 0.000 1.144 155 L HN 0.618 nan 8.230 nan 0.000 0.496 156 Q N 3.948 123.574 119.800 -0.290 0.000 2.248 156 Q HA 0.614 4.913 4.340 -0.067 0.000 0.263 156 Q C -1.051 174.859 176.000 -0.151 0.000 1.007 156 Q CA -0.630 55.085 55.803 -0.147 0.000 0.877 156 Q CB 2.366 31.061 28.738 -0.072 0.000 1.315 156 Q HN 0.550 nan 8.270 nan 0.000 0.454 157 V N 0.607 120.470 119.914 -0.084 0.000 2.925 157 V HA 0.778 4.857 4.120 -0.067 0.000 0.311 157 V C -1.548 174.539 176.094 -0.012 0.000 1.104 157 V CA -0.685 61.576 62.300 -0.066 0.000 0.954 157 V CB 2.321 34.100 31.823 -0.074 0.000 1.022 157 V HN 0.538 nan 8.190 nan 0.000 0.427 158 V N 5.569 125.490 119.914 0.012 0.000 2.891 158 V HA 0.632 4.712 4.120 -0.067 0.000 0.304 158 V C -1.305 174.823 176.094 0.056 0.000 1.171 158 V CA -0.714 61.620 62.300 0.056 0.000 0.943 158 V CB 2.656 34.531 31.823 0.088 0.000 1.037 158 V HN 1.001 nan 8.190 nan 0.000 0.427 159 N N 6.153 124.901 118.700 0.080 0.000 2.426 159 N HA 0.702 5.402 4.740 -0.067 0.000 0.275 159 N C -1.095 174.474 175.510 0.099 0.000 1.019 159 N CA -0.089 53.001 53.050 0.067 0.000 0.941 159 N CB 1.582 40.122 38.487 0.088 0.000 1.123 159 N HN 0.593 nan 8.380 nan 0.000 0.486 160 L N 2.609 123.846 121.223 0.023 0.000 2.422 160 L HA 0.557 4.857 4.340 -0.067 0.000 0.264 160 L C -2.503 174.318 176.870 -0.082 0.000 0.984 160 L CA -1.989 52.802 54.840 -0.081 0.000 0.819 160 L CB 3.010 45.110 42.059 0.069 0.000 1.330 160 L HN 0.247 nan 8.230 nan 0.000 0.410 161 P HA 0.308 nan 4.420 nan 0.000 0.285 161 P C -0.512 176.749 177.300 -0.065 0.000 1.259 161 P CA -0.271 62.739 63.100 -0.150 0.000 0.794 161 P CB 0.894 32.441 31.700 -0.256 0.000 0.940 162 I N 2.600 123.164 120.570 -0.009 0.000 2.588 162 I HA 0.103 4.232 4.170 -0.067 0.000 0.283 162 I C 0.995 177.048 176.117 -0.107 0.000 1.119 162 I CA -0.217 61.044 61.300 -0.065 0.000 1.419 162 I CB 0.860 38.784 38.000 -0.126 0.000 1.394 162 I HN 0.144 nan 8.210 nan 0.000 0.562 163 V N 5.571 125.390 119.914 -0.158 0.000 2.630 163 V HA 0.382 4.462 4.120 -0.067 0.000 0.305 163 V C -0.233 175.745 176.094 -0.194 0.000 1.046 163 V CA -0.718 61.451 62.300 -0.218 0.000 0.934 163 V CB 1.782 33.369 31.823 -0.394 0.000 1.003 163 V HN 0.720 nan 8.190 nan 0.000 0.451 164 E N 4.554 124.660 120.200 -0.158 0.000 2.502 164 E HA 0.124 4.433 4.350 -0.067 0.000 0.261 164 E C 1.105 177.643 176.600 -0.104 0.000 0.974 164 E CA 0.282 56.615 56.400 -0.111 0.000 0.936 164 E CB 0.167 29.815 29.700 -0.087 0.000 0.926 164 E HN 0.625 nan 8.360 nan 0.000 0.459 165 R N 3.665 124.132 120.500 -0.054 0.000 2.113 165 R HA -0.164 4.136 4.340 -0.067 0.000 0.244 165 R C -0.806 175.495 176.300 0.002 0.000 1.142 165 R CA 1.728 57.822 56.100 -0.010 0.000 0.953 165 R CB -1.477 28.837 30.300 0.024 0.000 0.860 165 R HN 0.504 nan 8.270 nan 0.000 0.438 166 P HA -0.118 nan 4.420 nan 0.000 0.215 166 P C 1.632 178.935 177.300 0.006 0.000 1.157 166 P CA 1.171 64.276 63.100 0.008 0.000 0.874 166 P CB -0.139 31.561 31.700 0.001 0.000 0.790 167 V N -0.200 119.689 119.914 -0.041 0.000 2.295 167 V HA -0.283 3.797 4.120 -0.067 0.000 0.246 167 V C 2.759 178.799 176.094 -0.090 0.000 1.049 167 V CA 2.083 64.338 62.300 -0.074 0.000 1.024 167 V CB -1.683 30.045 31.823 -0.158 0.000 0.648 167 V HN 0.176 nan 8.190 nan 0.000 0.447 168 c N -0.045 118.473 118.600 -0.136 0.000 2.413 168 c HA -0.201 4.329 4.570 -0.067 0.000 0.277 168 c C 2.814 177.050 174.090 0.244 0.000 1.228 168 c CA 1.264 57.581 56.329 -0.021 0.000 1.731 168 c CB -0.998 41.485 42.510 -0.043 0.000 2.042 168 c HN 0.507 nan 8.230 nan 0.000 0.468 169 K N 0.981 121.487 120.400 0.176 0.000 2.032 169 K HA -0.125 4.155 4.320 -0.067 0.000 0.209 169 K C 1.371 178.059 176.600 0.147 0.000 1.048 169 K CA 1.602 57.990 56.287 0.167 0.000 0.927 169 K CB -0.390 32.173 32.500 0.105 0.000 0.712 169 K HN 0.409 nan 8.250 nan 0.000 0.441 170 D N -0.609 119.864 120.400 0.121 0.000 2.378 170 D HA -0.039 4.561 4.640 -0.067 0.000 0.227 170 D C 1.165 177.555 176.300 0.150 0.000 1.012 170 D CA 0.705 54.773 54.000 0.112 0.000 0.905 170 D CB 0.081 40.932 40.800 0.085 0.000 0.895 170 D HN 0.241 nan 8.370 nan 0.000 0.532 171 S N -1.975 113.855 115.700 0.218 0.000 2.517 171 S HA 0.086 4.516 4.470 -0.067 0.000 0.214 171 S C 0.945 175.681 174.600 0.227 0.000 0.991 171 S CA -0.181 58.179 58.200 0.266 0.000 0.906 171 S CB 0.738 64.212 63.200 0.455 0.000 0.789 171 S HN 0.060 nan 8.310 nan 0.000 0.513 172 T N 0.079 114.756 114.554 0.205 0.000 2.841 172 T HA 0.512 4.822 4.350 -0.067 0.000 0.296 172 T C -0.055 174.702 174.700 0.094 0.000 1.166 172 T CA -0.796 61.401 62.100 0.163 0.000 1.007 172 T CB 1.640 70.641 68.868 0.222 0.000 1.253 172 T HN 0.136 nan 8.240 nan 0.000 0.511 173 R N 0.676 121.207 120.500 0.052 0.000 2.254 173 R HA 0.325 4.625 4.340 -0.067 0.000 0.195 173 R C 0.647 176.924 176.300 -0.038 0.000 0.957 173 R CA 0.025 56.129 56.100 0.007 0.000 1.024 173 R CB 0.130 30.423 30.300 -0.012 0.000 0.952 173 R HN 0.457 nan 8.270 nan 0.000 0.484 174 I N 2.457 122.986 120.570 -0.068 0.000 2.588 174 I HA 0.014 4.143 4.170 -0.067 0.000 0.283 174 I C 0.726 176.773 176.117 -0.117 0.000 1.119 174 I CA -0.032 61.153 61.300 -0.191 0.000 1.419 174 I CB 0.381 38.095 38.000 -0.476 0.000 1.394 174 I HN 0.095 nan 8.210 nan 0.000 0.562 175 R N 5.935 126.356 120.500 -0.133 0.000 2.316 175 R HA 0.255 4.555 4.340 -0.067 0.000 0.314 175 R C -0.708 175.561 176.300 -0.052 0.000 1.069 175 R CA -0.654 55.404 56.100 -0.069 0.000 0.959 175 R CB 0.535 30.791 30.300 -0.074 0.000 0.987 175 R HN 0.352 nan 8.270 nan 0.000 0.446 176 I N 4.452 125.042 120.570 0.032 0.000 2.441 176 I HA 0.083 4.213 4.170 -0.067 0.000 0.287 176 I C 0.994 177.169 176.117 0.097 0.000 1.049 176 I CA 0.109 61.484 61.300 0.124 0.000 1.381 176 I CB 1.089 39.208 38.000 0.197 0.000 1.409 176 I HN 0.748 nan 8.210 nan 0.000 0.523 177 T N 0.935 115.560 114.554 0.117 0.000 2.949 177 T HA 0.368 4.677 4.350 -0.067 0.000 0.287 177 T C 0.681 175.437 174.700 0.095 0.000 1.034 177 T CA -0.690 61.453 62.100 0.071 0.000 1.018 177 T CB 1.643 70.530 68.868 0.032 0.000 1.135 177 T HN 0.438 nan 8.240 nan 0.000 0.532 178 D N 0.652 121.079 120.400 0.044 0.000 2.263 178 D HA -0.064 4.535 4.640 -0.067 0.000 0.208 178 D C 1.103 177.403 176.300 -0.000 0.000 0.971 178 D CA 0.845 54.853 54.000 0.012 0.000 0.867 178 D CB -0.138 40.640 40.800 -0.036 0.000 0.929 178 D HN 0.508 nan 8.370 nan 0.000 0.492 179 N N 0.038 118.764 118.700 0.043 0.000 2.421 179 N HA 0.049 4.749 4.740 -0.067 0.000 0.201 179 N C 0.188 175.836 175.510 0.230 0.000 1.198 179 N CA 0.294 53.400 53.050 0.094 0.000 0.838 179 N CB 0.329 38.842 38.487 0.043 0.000 1.011 179 N HN 0.309 nan 8.380 nan 0.000 0.463 180 M N 0.004 119.771 119.600 0.278 0.000 2.593 180 M HA 0.464 4.904 4.480 -0.067 0.000 0.290 180 M C -1.265 175.246 176.300 0.351 0.000 1.244 180 M CA -1.035 54.440 55.300 0.292 0.000 0.857 180 M CB 2.563 35.375 32.600 0.354 0.000 1.738 180 M HN -0.048 nan 8.290 nan 0.000 0.461 181 F N -0.045 119.998 119.950 0.155 0.000 2.643 181 F HA 0.912 5.398 4.527 -0.068 0.000 0.314 181 F C -0.949 174.723 175.800 -0.213 0.000 1.096 181 F CA -1.471 56.517 58.000 -0.020 0.000 0.953 181 F CB 0.862 39.799 39.000 -0.104 0.000 1.345 181 F HN 0.819 nan 8.300 nan 0.000 0.468 182 c N 1.621 120.007 118.600 -0.356 0.000 2.667 182 c HA 1.028 5.558 4.570 -0.067 0.000 0.323 182 c C -0.608 173.312 174.090 -0.283 0.000 1.214 182 c CA -0.102 55.779 56.329 -0.748 0.000 1.721 182 c CB 0.786 42.351 42.510 -1.575 0.000 2.275 182 c HN 1.584 nan 8.230 nan 0.000 0.491 183 A N 1.491 124.224 122.820 -0.144 0.000 2.520 183 A HA 0.725 5.004 4.320 -0.067 0.000 0.298 183 A C -1.507 176.155 177.584 0.130 0.000 1.051 183 A CA -0.439 51.593 52.037 -0.009 0.000 0.690 183 A CB 0.618 19.600 19.000 -0.031 0.000 1.281 183 A HN 0.901 nan 8.150 nan 0.000 0.402 184 Y N 1.289 121.696 120.300 0.177 0.000 2.326 184 Y HA 0.227 4.736 4.550 -0.068 0.000 0.333 184 Y C 1.590 177.603 175.900 0.188 0.000 1.240 184 Y CA 0.270 58.460 58.100 0.151 0.000 1.365 184 Y CB 1.003 39.515 38.460 0.086 0.000 1.289 184 Y HN 0.697 nan 8.280 nan 0.000 0.548 185 K N 1.303 121.917 120.400 0.355 0.000 2.444 185 K HA 0.022 4.302 4.320 -0.067 0.000 0.193 185 K C -0.181 176.516 176.600 0.161 0.000 1.024 185 K CA 0.077 56.530 56.287 0.276 0.000 1.077 185 K CB 0.032 32.676 32.500 0.239 0.000 0.833 185 K HN 0.608 nan 8.250 nan 0.000 0.517 186 K N 1.615 121.842 120.400 -0.289 0.000 6.677 186 K HA -0.237 4.042 4.320 -0.067 0.000 0.638 186 K C -0.267 176.097 176.600 -0.394 0.000 2.505 186 K CA 0.936 56.901 56.287 -0.537 0.000 1.869 186 K CB 0.017 31.811 32.500 -1.177 0.000 1.896 186 K HN 0.244 nan 8.250 nan 0.000 0.278 187 R N 0.199 120.594 120.500 -0.175 0.000 2.944 187 R HA 0.764 5.064 4.340 -0.067 0.000 0.233 187 R C 0.120 176.521 176.300 0.168 0.000 1.346 187 R CA -0.418 55.706 56.100 0.040 0.000 1.082 187 R CB 1.807 32.117 30.300 0.017 0.000 1.434 187 R HN 0.845 nan 8.270 nan 0.000 0.510 188 G N 0.641 109.541 108.800 0.167 0.000 2.316 188 G HA2 0.226 4.146 3.960 -0.067 0.000 0.468 188 G HA3 0.226 4.146 3.960 -0.067 0.000 0.468 188 G C -2.007 172.987 174.900 0.157 0.000 1.523 188 G CA -0.651 44.549 45.100 0.167 0.000 0.972 188 G HN 0.576 nan 8.290 nan 0.000 0.667 189 D N -0.861 119.617 120.400 0.130 0.000 2.798 189 D HA 0.715 5.314 4.640 -0.067 0.000 0.265 189 D C 0.317 176.687 176.300 0.117 0.000 1.223 189 D CA 0.695 54.770 54.000 0.125 0.000 0.743 189 D CB 1.357 42.207 40.800 0.083 0.000 1.276 189 D HN 1.270 nan 8.370 nan 0.000 0.421 190 A N 0.134 123.028 122.820 0.124 0.000 2.259 190 A HA 0.737 5.017 4.320 -0.067 0.000 0.278 190 A C 0.154 177.784 177.584 0.076 0.000 1.107 190 A CA -0.015 52.086 52.037 0.107 0.000 0.828 190 A CB 0.620 19.685 19.000 0.108 0.000 1.111 190 A HN 0.736 nan 8.150 nan 0.000 0.498 191 c N -2.719 115.929 118.600 0.079 0.000 3.292 191 c HA 0.700 5.230 4.570 -0.067 0.000 0.369 191 c C 0.526 174.669 174.090 0.089 0.000 1.664 191 c CA 0.379 56.753 56.329 0.075 0.000 1.204 191 c CB 0.494 43.045 42.510 0.068 0.000 1.978 191 c HN 1.425 nan 8.230 nan 0.000 0.435 192 E N -0.164 120.087 120.200 0.086 0.000 2.467 192 E HA 0.370 4.679 4.350 -0.067 0.000 0.264 192 E C 1.352 178.018 176.600 0.110 0.000 1.020 192 E CA 0.898 57.357 56.400 0.098 0.000 0.945 192 E CB -0.522 29.227 29.700 0.082 0.000 0.942 192 E HN 2.615 nan 8.360 nan 0.000 0.449 193 G N 1.226 110.100 108.800 0.124 0.000 2.205 193 G HA2 -0.279 3.640 3.960 -0.067 0.000 0.261 193 G HA3 -0.279 3.640 3.960 -0.067 0.000 0.261 193 G C 0.889 175.887 174.900 0.164 0.000 0.980 193 G CA 0.737 45.919 45.100 0.137 0.000 0.632 193 G HN 0.639 nan 8.290 nan 0.000 0.533 194 D N 0.854 121.342 120.400 0.148 0.000 2.333 194 D HA 0.164 4.764 4.640 -0.067 0.000 0.208 194 D C 1.505 177.894 176.300 0.148 0.000 0.984 194 D CA 0.776 54.863 54.000 0.145 0.000 0.873 194 D CB 0.012 40.884 40.800 0.120 0.000 0.935 194 D HN 0.407 nan 8.370 nan 0.000 0.521 195 S N -0.440 115.348 115.700 0.147 0.000 2.554 195 S HA 0.257 4.687 4.470 -0.067 0.000 0.290 195 S C 1.619 176.274 174.600 0.093 0.000 1.309 195 S CA 0.805 59.087 58.200 0.137 0.000 1.047 195 S CB 0.820 64.119 63.200 0.164 0.000 0.828 195 S HN 0.467 nan 8.310 nan 0.000 0.509 196 G N 1.601 110.453 108.800 0.087 0.000 2.234 196 G HA2 -0.210 3.710 3.960 -0.067 0.000 0.260 196 G HA3 -0.210 3.710 3.960 -0.067 0.000 0.260 196 G C 0.454 175.449 174.900 0.158 0.000 0.987 196 G CA 0.090 45.246 45.100 0.094 0.000 0.625 196 G HN 1.164 nan 8.290 nan 0.000 0.532 197 G N 0.571 109.477 108.800 0.176 0.000 2.634 197 G HA2 0.561 4.481 3.960 -0.067 0.000 0.255 197 G HA3 0.561 4.481 3.960 -0.067 0.000 0.255 197 G C -2.168 172.871 174.900 0.233 0.000 1.205 197 G CA -0.291 44.923 45.100 0.190 0.000 0.884 197 G HN 0.313 nan 8.290 nan 0.000 0.549 198 P HA 0.275 nan 4.420 nan 0.000 0.288 198 P C -1.226 176.232 177.300 0.263 0.000 1.267 198 P CA -0.509 62.735 63.100 0.241 0.000 0.815 198 P CB 1.266 33.088 31.700 0.203 0.000 0.989 199 F N 5.100 125.141 119.950 0.152 0.000 2.361 199 F HA 0.436 4.923 4.527 -0.067 0.000 0.364 199 F C -0.638 175.220 175.800 0.096 0.000 1.117 199 F CA -0.764 57.280 58.000 0.074 0.000 1.071 199 F CB 0.685 39.637 39.000 -0.080 0.000 1.188 199 F HN 0.158 nan 8.300 nan 0.000 0.464 200 V N 4.456 124.218 119.914 -0.253 0.000 2.960 200 V HA 0.729 4.808 4.120 -0.067 0.000 0.315 200 V C -0.675 175.417 176.094 -0.004 0.000 1.087 200 V CA -0.984 61.320 62.300 0.008 0.000 0.982 200 V CB 2.028 33.925 31.823 0.123 0.000 1.039 200 V HN 0.851 nan 8.190 nan 0.000 0.437 201 M N 2.345 122.017 119.600 0.120 0.000 2.572 201 M HA 0.557 4.997 4.480 -0.067 0.000 0.299 201 M C -0.861 175.353 176.300 -0.144 0.000 1.205 201 M CA -0.615 54.691 55.300 0.010 0.000 0.876 201 M CB 2.798 35.395 32.600 -0.005 0.000 1.728 201 M HN 0.789 nan 8.290 nan 0.000 0.458 202 K N 1.052 121.136 120.400 -0.528 0.000 2.281 202 K HA 0.370 4.650 4.320 -0.067 0.000 0.272 202 K C 0.186 176.548 176.600 -0.397 0.000 1.048 202 K CA -0.184 55.566 56.287 -0.894 0.000 0.898 202 K CB 1.523 33.096 32.500 -1.545 0.000 1.128 202 K HN 0.745 nan 8.250 nan 0.000 0.460 203 S N 3.934 119.531 115.700 -0.172 0.000 2.159 203 S HA -0.195 4.235 4.470 -0.067 0.000 0.163 203 S C 0.883 175.399 174.600 -0.140 0.000 1.394 203 S CA 1.441 59.589 58.200 -0.087 0.000 2.434 203 S CB -0.474 62.771 63.200 0.076 0.000 0.341 203 S HN 1.051 nan 8.310 nan 0.000 0.348 204 N N 0.395 119.088 118.700 -0.011 0.000 2.371 204 N HA -0.393 4.307 4.740 -0.067 0.000 0.235 204 N C -0.148 175.351 175.510 -0.017 0.000 1.326 204 N CA 1.298 54.350 53.050 0.005 0.000 0.785 204 N CB -1.979 36.536 38.487 0.045 0.000 1.235 204 N HN 0.737 nan 8.380 nan 0.000 0.598 205 N N -1.411 117.254 118.700 -0.058 0.000 2.693 205 N HA -0.210 4.490 4.740 -0.067 0.000 0.249 205 N C -0.758 174.667 175.510 -0.142 0.000 1.119 205 N CA 1.263 54.246 53.050 -0.112 0.000 0.717 205 N CB -0.605 37.837 38.487 -0.075 0.000 1.071 205 N HN 0.551 nan 8.380 nan 0.000 0.555 206 R N -0.697 119.721 120.500 -0.137 0.000 2.573 206 R HA 0.403 4.703 4.340 -0.067 0.000 0.272 206 R C -0.572 175.506 176.300 -0.370 0.000 1.009 206 R CA -0.469 55.507 56.100 -0.205 0.000 1.059 206 R CB 0.712 30.845 30.300 -0.279 0.000 1.112 206 R HN 0.131 nan 8.270 nan 0.000 0.517 207 W N 1.593 122.704 121.300 -0.315 0.000 2.361 207 W HA 0.296 4.919 4.660 -0.061 0.000 0.309 207 W C -0.655 175.511 176.519 -0.588 0.000 1.122 207 W CA -0.085 57.065 57.345 -0.325 0.000 1.208 207 W CB 0.699 29.950 29.460 -0.347 0.000 1.246 207 W HN 0.390 nan 8.180 nan 0.000 0.490 208 Y N 1.463 121.737 120.300 -0.044 0.000 2.377 208 Y HA 0.233 4.743 4.550 -0.066 0.000 0.339 208 Y C 0.228 176.094 175.900 -0.057 0.000 1.011 208 Y CA -1.255 56.799 58.100 -0.076 0.000 1.093 208 Y CB 1.794 40.217 38.460 -0.061 0.000 1.201 208 Y HN 0.300 nan 8.280 nan 0.000 0.455 209 Q N 3.582 123.425 119.800 0.072 0.000 2.377 209 Q HA 0.201 4.501 4.340 -0.067 0.000 0.249 209 Q C 0.055 176.173 176.000 0.198 0.000 1.005 209 Q CA -0.363 55.494 55.803 0.089 0.000 0.912 209 Q CB 0.576 29.332 28.738 0.031 0.000 1.223 209 Q HN 0.760 nan 8.270 nan 0.000 0.459 210 M N 1.859 121.614 119.600 0.258 0.000 2.357 210 M HA 0.257 4.696 4.480 -0.067 0.000 0.266 210 M C 0.825 177.319 176.300 0.323 0.000 1.095 210 M CA 0.627 56.060 55.300 0.221 0.000 1.156 210 M CB -0.186 32.510 32.600 0.160 0.000 1.365 210 M HN 0.559 nan 8.290 nan 0.000 0.447 211 G N 0.332 109.437 108.800 0.509 0.000 2.605 211 G HA2 0.732 4.652 3.960 -0.067 0.000 0.296 211 G HA3 0.732 4.652 3.960 -0.067 0.000 0.296 211 G C -1.325 173.823 174.900 0.414 0.000 1.304 211 G CA -0.587 44.805 45.100 0.487 0.000 0.941 211 G HN 0.138 nan 8.290 nan 0.000 0.475 212 I N 0.730 121.510 120.570 0.349 0.000 2.465 212 I HA 0.225 4.355 4.170 -0.067 0.000 0.291 212 I C 0.059 176.363 176.117 0.311 0.000 1.014 212 I CA -1.038 60.448 61.300 0.310 0.000 1.093 212 I CB 2.302 40.436 38.000 0.224 0.000 1.267 212 I HN 0.105 nan 8.210 nan 0.000 0.431 213 V N 5.360 125.458 119.914 0.307 0.000 2.506 213 V HA -0.083 3.997 4.120 -0.067 0.000 0.296 213 V C 0.892 177.020 176.094 0.057 0.000 1.004 213 V CA 0.836 63.193 62.300 0.094 0.000 1.150 213 V CB 0.461 32.374 31.823 0.150 0.000 0.911 213 V HN 0.971 nan 8.190 nan 0.000 0.476 214 S N 5.084 120.727 115.700 -0.095 0.000 3.142 214 S HA 0.359 4.789 4.470 -0.067 0.000 0.223 214 S C 0.008 174.744 174.600 0.226 0.000 0.939 214 S CA 0.024 58.320 58.200 0.160 0.000 0.826 214 S CB 0.523 63.836 63.200 0.188 0.000 0.823 214 S HN 0.892 nan 8.310 nan 0.000 0.612 215 W N -0.215 121.037 121.300 -0.080 0.000 3.005 215 W HA 0.624 5.243 4.660 -0.068 0.000 0.343 215 W C -0.463 176.049 176.519 -0.012 0.000 1.243 215 W CA -0.476 56.819 57.345 -0.083 0.000 1.186 215 W CB 0.315 29.692 29.460 -0.138 0.000 1.453 215 W HN 0.529 nan 8.180 nan 0.000 0.575 216 G N 0.324 109.292 108.800 0.280 0.000 2.428 216 G HA2 0.485 4.405 3.960 -0.067 0.000 0.304 216 G HA3 0.485 4.405 3.960 -0.067 0.000 0.304 216 G C -1.984 173.066 174.900 0.250 0.000 1.303 216 G CA -0.832 44.354 45.100 0.144 0.000 0.825 216 G HN 0.564 nan 8.290 nan 0.000 0.484 220 c N 1.194 119.815 118.600 0.036 0.000 2.975 220 c HA 0.788 5.317 4.570 -0.067 0.000 0.234 220 c C 0.081 174.186 174.090 0.025 0.000 1.666 220 c CA -0.759 55.592 56.329 0.036 0.000 1.534 220 c CB -1.602 40.935 42.510 0.044 0.000 2.642 220 c HN 0.544 nan 8.230 nan 0.000 0.516 221 R N 0.490 120.973 120.500 -0.028 0.000 2.858 221 R HA 0.165 4.465 4.340 -0.067 0.000 0.252 221 R C -2.099 174.155 176.300 -0.076 0.000 1.063 221 R CA -0.460 55.618 56.100 -0.036 0.000 0.955 221 R CB 0.819 31.103 30.300 -0.027 0.000 1.259 221 R HN 0.213 nan 8.270 nan 0.000 0.477 222 D N 0.217 120.584 120.400 -0.055 0.000 2.414 222 D HA 0.313 4.913 4.640 -0.067 0.000 0.242 222 D C 1.404 177.643 176.300 -0.101 0.000 1.129 222 D CA 1.783 55.741 54.000 -0.070 0.000 0.885 222 D CB 0.605 41.389 40.800 -0.028 0.000 1.198 222 D HN 0.732 nan 8.370 nan 0.000 0.437 223 G N 1.211 109.915 108.800 -0.161 0.000 2.168 223 G HA2 -0.279 3.641 3.960 -0.067 0.000 0.263 223 G HA3 -0.279 3.641 3.960 -0.067 0.000 0.263 223 G C 0.324 175.048 174.900 -0.293 0.000 0.977 223 G CA 0.374 45.384 45.100 -0.149 0.000 0.659 223 G HN 0.456 nan 8.290 nan 0.000 0.533 224 K N -1.125 118.993 120.400 -0.471 0.000 2.352 224 K HA 0.763 5.043 4.320 -0.067 0.000 0.240 224 K C -1.040 175.117 176.600 -0.739 0.000 1.017 224 K CA -0.792 55.279 56.287 -0.361 0.000 0.851 224 K CB 1.836 34.290 32.500 -0.077 0.000 1.261 224 K HN 0.152 nan 8.250 nan 0.000 0.451 225 Y N -1.491 118.822 120.300 0.022 0.000 2.571 225 Y HA 0.370 4.880 4.550 -0.068 0.000 0.341 225 Y C 0.371 176.160 175.900 -0.186 0.000 1.076 225 Y CA -1.090 56.946 58.100 -0.108 0.000 1.029 225 Y CB 2.037 40.350 38.460 -0.245 0.000 1.308 225 Y HN 0.729 nan 8.280 nan 0.000 0.461 226 G N 0.871 109.628 108.800 -0.071 0.000 2.448 226 G HA2 0.556 4.476 3.960 -0.067 0.000 0.285 226 G HA3 0.556 4.476 3.960 -0.067 0.000 0.285 226 G C -1.659 172.858 174.900 -0.638 0.000 1.176 226 G CA -0.236 44.713 45.100 -0.251 0.000 0.852 226 G HN 0.325 nan 8.290 nan 0.000 0.530 227 F N -0.216 119.177 119.950 -0.929 0.000 2.520 227 F HA 0.574 5.060 4.527 -0.068 0.000 0.322 227 F C -0.592 174.515 175.800 -1.154 0.000 1.103 227 F CA -0.463 56.918 58.000 -1.032 0.000 0.926 227 F CB 2.340 40.340 39.000 -1.666 0.000 1.154 227 F HN 0.326 nan 8.300 nan 0.000 0.453 228 Y N 0.072 119.992 120.300 -0.633 0.000 2.499 228 Y HA 0.440 4.948 4.550 -0.069 0.000 0.347 228 Y C 0.195 175.868 175.900 -0.378 0.000 0.987 228 Y CA -1.235 56.514 58.100 -0.585 0.000 1.044 228 Y CB 1.881 39.588 38.460 -1.255 0.000 1.245 228 Y HN 0.434 nan 8.280 nan 0.000 0.461 229 T N 2.006 116.584 114.554 0.040 0.000 2.930 229 T HA -0.029 4.281 4.350 -0.067 0.000 0.306 229 T C -0.272 174.582 174.700 0.257 0.000 1.045 229 T CA -0.144 62.050 62.100 0.157 0.000 1.134 229 T CB 0.041 69.016 68.868 0.179 0.000 0.961 229 T HN 0.480 nan 8.240 nan 0.000 0.545 230 H N 3.514 122.734 119.070 0.250 0.000 2.969 230 H HA 0.213 4.729 4.556 -0.067 0.000 0.269 230 H C 0.963 176.444 175.328 0.256 0.000 1.223 230 H CA -0.345 55.921 56.048 0.363 0.000 1.400 230 H CB 0.153 30.094 29.762 0.297 0.000 1.500 230 H HN 0.385 nan 8.280 nan 0.000 0.486 231 V N 5.785 125.907 119.914 0.348 0.000 2.255 231 V HA -0.300 3.780 4.120 -0.067 0.000 0.247 231 V C 2.213 178.476 176.094 0.282 0.000 1.051 231 V CA 1.938 64.413 62.300 0.293 0.000 1.018 231 V CB -0.848 31.132 31.823 0.261 0.000 0.641 231 V HN 0.598 nan 8.190 nan 0.000 0.445 232 F N 1.498 121.607 119.950 0.263 0.000 2.120 232 F HA -0.210 4.276 4.527 -0.068 0.000 0.300 232 F C 2.585 178.523 175.800 0.230 0.000 1.095 232 F CA 1.758 59.892 58.000 0.224 0.000 1.249 232 F CB -0.398 38.709 39.000 0.178 0.000 0.995 232 F HN 0.013 nan 8.300 nan 0.000 0.480 233 R N 0.079 120.581 120.500 0.002 0.000 2.193 233 R HA -0.086 4.214 4.340 -0.067 0.000 0.229 233 R C 1.681 177.908 176.300 -0.122 0.000 1.110 233 R CA 1.273 57.260 56.100 -0.188 0.000 0.988 233 R CB -0.524 29.673 30.300 -0.172 0.000 0.871 233 R HN 0.384 nan 8.270 nan 0.000 0.458 234 L N -0.019 121.206 121.223 0.002 0.000 2.728 234 L HA 0.148 4.448 4.340 -0.067 0.000 0.238 234 L C 2.080 179.041 176.870 0.152 0.000 1.143 234 L CA -0.069 54.845 54.840 0.123 0.000 0.937 234 L CB 0.085 42.259 42.059 0.193 0.000 1.225 234 L HN -0.024 nan 8.230 nan 0.000 0.507 235 K N 1.348 121.738 120.400 -0.017 0.000 2.147 235 K HA -0.181 4.099 4.320 -0.067 0.000 0.205 235 K C 2.021 178.609 176.600 -0.019 0.000 1.049 235 K CA 1.158 57.434 56.287 -0.017 0.000 0.936 235 K CB 0.243 32.686 32.500 -0.095 0.000 0.722 235 K HN 0.278 nan 8.250 nan 0.000 0.446 236 K N 0.029 120.410 120.400 -0.032 0.000 2.009 236 K HA -0.231 4.049 4.320 -0.067 0.000 0.210 236 K C 2.015 178.627 176.600 0.021 0.000 1.049 236 K CA 1.651 57.931 56.287 -0.011 0.000 0.929 236 K CB -1.270 31.232 32.500 0.004 0.000 0.714 236 K HN 0.345 nan 8.250 nan 0.000 0.440 237 W N 2.439 123.699 121.300 -0.066 0.000 2.363 237 W HA -0.067 4.552 4.660 -0.068 0.000 0.296 237 W C 1.966 178.418 176.519 -0.111 0.000 1.212 237 W CA 1.266 58.557 57.345 -0.088 0.000 1.260 237 W CB -0.237 29.183 29.460 -0.066 0.000 1.131 237 W HN 0.002 nan 8.180 nan 0.000 0.530 238 I N 0.509 121.000 120.570 -0.130 0.000 2.127 238 I HA -0.394 3.735 4.170 -0.067 0.000 0.241 238 I C 2.597 178.417 176.117 -0.494 0.000 1.075 238 I CA 1.947 63.016 61.300 -0.385 0.000 1.334 238 I CB -0.843 37.110 38.000 -0.079 0.000 1.040 238 I HN 0.058 nan 8.210 nan 0.000 0.405 239 Q N 0.762 120.377 119.800 -0.307 0.000 2.061 239 Q HA -0.263 4.037 4.340 -0.067 0.000 0.204 239 Q C 2.635 178.437 176.000 -0.330 0.000 0.984 239 Q CA 2.594 58.229 55.803 -0.280 0.000 0.846 239 Q CB -0.377 28.268 28.738 -0.155 0.000 0.902 239 Q HN 0.559 nan 8.270 nan 0.000 0.421 240 K N 0.653 120.864 120.400 -0.316 0.000 2.034 240 K HA -0.175 4.105 4.320 -0.067 0.000 0.214 240 K C 2.101 178.449 176.600 -0.419 0.000 1.051 240 K CA 1.915 58.022 56.287 -0.299 0.000 0.931 240 K CB -1.792 30.572 32.500 -0.228 0.000 0.715 240 K HN 0.251 nan 8.250 nan 0.000 0.446 241 V N 0.081 119.590 119.914 -0.676 0.000 2.307 241 V HA -0.139 3.940 4.120 -0.067 0.000 0.245 241 V C 2.319 177.982 176.094 -0.719 0.000 1.045 241 V CA 2.029 63.883 62.300 -0.744 0.000 1.024 241 V CB -0.300 30.904 31.823 -1.031 0.000 0.651 241 V HN 0.576 nan 8.190 nan 0.000 0.449 242 I N 1.482 121.527 120.570 -0.873 0.000 2.163 242 I HA -0.208 3.921 4.170 -0.067 0.000 0.243 242 I C 2.839 178.721 176.117 -0.392 0.000 1.085 242 I CA 2.345 63.101 61.300 -0.907 0.000 1.347 242 I CB -1.128 36.280 38.000 -0.987 0.000 1.044 242 I HN 0.588 nan 8.210 nan 0.000 0.408 243 D N 0.156 120.366 120.400 -0.317 0.000 2.078 243 D HA -0.234 4.365 4.640 -0.067 0.000 0.193 243 D C 2.195 178.419 176.300 -0.127 0.000 0.990 243 D CA 1.854 55.749 54.000 -0.176 0.000 0.827 243 D CB -0.955 39.752 40.800 -0.156 0.000 0.975 243 D HN 0.472 nan 8.370 nan 0.000 0.451 244 Q N -2.398 117.306 119.800 -0.160 0.000 2.557 244 Q HA 0.478 4.778 4.340 -0.067 0.000 0.217 244 Q C 1.176 177.140 176.000 -0.059 0.000 0.978 244 Q CA 1.562 57.307 55.803 -0.097 0.000 0.950 244 Q CB -1.206 27.472 28.738 -0.101 0.000 0.991 244 Q HN 1.800 nan 8.270 nan 0.000 0.533 245 F N -3.917 115.998 119.950 -0.058 0.000 3.321 245 F HA 0.544 5.030 4.527 -0.067 0.000 0.360 245 F C 0.655 176.558 175.800 0.173 0.000 1.243 245 F CA 0.364 58.392 58.000 0.045 0.000 0.837 245 F CB 0.125 39.138 39.000 0.022 0.000 1.732 245 F HN 0.871 nan 8.300 nan 0.000 0.482 246 G N 0.000 108.907 108.800 0.178 0.000 5.446 246 G HA2 0.000 3.920 3.960 -0.067 0.000 0.244 246 G HA3 0.000 3.920 3.960 -0.067 0.000 0.244 246 G CA 0.000 45.335 45.100 0.391 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925