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 3nws_1_B DATA FIRST_RESID 13 DATA SEQUENCE KNRIFVSSSK DFEGYPSKAI VPVQFVALLT SIHLTETKCL LGFSNFERRG DATA SEQUENCE DQSQEDQYLI KLKFKDRGSE RLARITISLL CQYFDIELPD LDSXXXXXXT DATA SEQUENCE VILRDIHLER LCFSSCKALY VSKHGNYTLF LEDIKPLDLV SVISTISXXX DATA SEQUENCE XXXXXXXXSE LISECDLNNS LVDIFNNLIE MNRDEKNRFK FVKLIHYDIE DATA SEQUENCE LKKFVQDQQK VL 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.617 176.600 0.028 0.000 0.988 13 K CA 0.000 56.301 56.287 0.024 0.000 0.838 13 K CB 0.000 32.517 32.500 0.028 0.000 1.064 14 N N 1.701 120.417 118.700 0.027 0.000 2.726 14 N HA -0.182 4.558 4.740 -0.000 0.000 0.253 14 N C -0.928 174.610 175.510 0.047 0.000 1.059 14 N CA 0.431 53.499 53.050 0.030 0.000 0.701 14 N CB -0.566 37.932 38.487 0.018 0.000 0.899 14 N HN 0.185 nan 8.380 nan 0.000 0.548 15 R N 1.077 121.612 120.500 0.058 0.000 2.640 15 R HA 0.196 4.536 4.340 -0.000 0.000 0.270 15 R C 0.027 176.388 176.300 0.100 0.000 1.024 15 R CA 0.466 56.615 56.100 0.081 0.000 1.085 15 R CB 0.447 30.794 30.300 0.078 0.000 0.963 15 R HN 0.259 nan 8.270 nan 0.000 0.426 16 I N 4.445 125.088 120.570 0.122 0.000 2.412 16 I HA 0.171 4.341 4.170 -0.000 0.000 0.296 16 I C -0.314 175.910 176.117 0.177 0.000 0.987 16 I CA -0.798 60.586 61.300 0.141 0.000 1.180 16 I CB 1.268 39.346 38.000 0.129 0.000 1.340 16 I HN 0.489 nan 8.210 nan 0.000 0.455 17 F N 6.737 126.728 119.950 0.068 0.000 2.444 17 F HA 0.317 4.844 4.527 -0.000 0.000 0.360 17 F C -0.123 175.723 175.800 0.076 0.000 1.106 17 F CA -0.203 57.839 58.000 0.069 0.000 1.170 17 F CB 0.765 39.791 39.000 0.043 0.000 1.113 17 F HN 0.050 nan 8.300 nan 0.000 0.521 18 V N 6.430 126.048 119.914 -0.492 0.000 2.347 18 V HA 0.152 4.271 4.120 -0.000 0.000 0.280 18 V C 0.524 176.380 176.094 -0.397 0.000 1.021 18 V CA -0.197 61.912 62.300 -0.318 0.000 0.847 18 V CB 1.076 32.738 31.823 -0.269 0.000 0.990 18 V HN 0.906 nan 8.190 nan 0.000 0.444 19 S N 2.502 118.134 115.700 -0.113 0.000 2.501 19 S HA 0.088 4.558 4.470 -0.000 0.000 0.220 19 S C 0.739 175.342 174.600 0.004 0.000 0.997 19 S CA 0.612 58.837 58.200 0.042 0.000 0.919 19 S CB 0.179 63.462 63.200 0.139 0.000 0.778 19 S HN 0.756 nan 8.310 nan 0.000 0.523 20 S N -0.302 115.330 115.700 -0.113 0.000 2.562 20 S HA 0.296 4.766 4.470 -0.000 0.000 0.274 20 S C 0.847 175.179 174.600 -0.448 0.000 1.160 20 S CA -0.148 57.934 58.200 -0.196 0.000 0.933 20 S CB 1.421 64.526 63.200 -0.158 0.000 1.100 20 S HN 0.174 nan 8.310 nan 0.000 0.468 21 S N 4.214 119.526 115.700 -0.646 0.000 2.420 21 S HA -0.165 4.305 4.470 -0.000 0.000 0.237 21 S C 1.620 175.936 174.600 -0.473 0.000 1.023 21 S CA 1.524 59.298 58.200 -0.711 0.000 0.991 21 S CB -0.535 62.221 63.200 -0.740 0.000 0.792 21 S HN 0.775 nan 8.310 nan 0.000 0.488 22 K N 0.907 121.102 120.400 -0.341 0.000 2.107 22 K HA -0.204 4.116 4.320 -0.000 0.000 0.211 22 K C 1.724 178.183 176.600 -0.236 0.000 1.049 22 K CA 1.960 58.120 56.287 -0.211 0.000 0.927 22 K CB -0.519 31.888 32.500 -0.155 0.000 0.714 22 K HN 0.453 nan 8.250 nan 0.000 0.452 23 D N 0.260 120.430 120.400 -0.385 0.000 2.172 23 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 23 D C 1.529 177.634 176.300 -0.325 0.000 0.999 23 D CA 1.252 55.048 54.000 -0.340 0.000 0.856 23 D CB -0.447 40.087 40.800 -0.443 0.000 0.934 23 D HN 0.267 nan 8.370 nan 0.000 0.453 24 F N 1.127 120.820 119.950 -0.428 0.000 2.408 24 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 24 F C 2.275 177.966 175.800 -0.181 0.000 1.090 24 F CA 0.333 57.968 58.000 -0.609 0.000 1.427 24 F CB -0.160 38.314 39.000 -0.877 0.000 1.070 24 F HN -0.025 nan 8.300 nan 0.000 0.549 25 E N 0.312 120.559 120.200 0.079 0.000 2.049 25 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 25 E C 2.360 179.037 176.600 0.128 0.000 1.007 25 E CA 1.304 57.770 56.400 0.111 0.000 0.809 25 E CB -0.538 29.196 29.700 0.057 0.000 0.749 25 E HN 0.432 nan 8.360 nan 0.000 0.450 26 G N -0.561 108.314 108.800 0.125 0.000 3.181 26 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.219 26 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.219 26 G C -0.111 174.876 174.900 0.143 0.000 1.182 26 G CA -0.259 44.908 45.100 0.113 0.000 0.791 26 G HN 0.012 nan 8.290 nan 0.000 0.537 27 Y N 0.891 121.145 120.300 -0.077 0.000 2.298 27 Y HA 0.363 4.913 4.550 -0.000 0.000 0.329 27 Y C -1.422 174.449 175.900 -0.048 0.000 1.293 27 Y CA -2.484 55.508 58.100 -0.180 0.000 1.388 27 Y CB 0.420 38.544 38.460 -0.560 0.000 1.309 27 Y HN -0.007 nan 8.280 nan 0.000 0.544 28 P HA 0.014 nan 4.420 nan 0.000 0.271 28 P C 0.100 177.542 177.300 0.236 0.000 1.238 28 P CA 0.153 63.318 63.100 0.108 0.000 0.794 28 P CB 0.571 32.314 31.700 0.071 0.000 0.959 29 S N -1.487 114.314 115.700 0.169 0.000 2.559 29 S HA 0.141 4.611 4.470 -0.000 0.000 0.226 29 S C 0.537 175.200 174.600 0.104 0.000 1.000 29 S CA -0.067 58.231 58.200 0.162 0.000 0.948 29 S CB -0.182 63.085 63.200 0.112 0.000 0.870 29 S HN 0.424 nan 8.310 nan 0.000 0.497 30 K N 1.060 121.518 120.400 0.097 0.000 2.895 30 K HA 0.655 4.975 4.320 -0.000 0.000 0.191 30 K C -1.165 175.482 176.600 0.077 0.000 1.117 30 K CA -0.090 56.225 56.287 0.048 0.000 0.988 30 K CB 0.883 33.388 32.500 0.008 0.000 1.181 30 K HN 0.381 nan 8.250 nan 0.000 0.598 31 A N 2.699 125.602 122.820 0.137 0.000 2.609 31 A HA 0.667 4.987 4.320 -0.000 0.000 0.291 31 A C -1.395 176.313 177.584 0.207 0.000 1.096 31 A CA -0.787 51.349 52.037 0.165 0.000 0.684 31 A CB 1.062 20.172 19.000 0.183 0.000 1.282 31 A HN 0.433 nan 8.150 nan 0.000 0.412 32 I N 1.110 121.784 120.570 0.173 0.000 2.362 32 I HA 0.543 4.712 4.170 -0.000 0.000 0.289 32 I C -1.047 175.193 176.117 0.206 0.000 0.994 32 I CA -0.875 60.540 61.300 0.191 0.000 1.158 32 I CB 1.697 39.764 38.000 0.112 0.000 1.315 32 I HN 0.279 nan 8.210 nan 0.000 0.451 33 V N 7.549 127.636 119.914 0.288 0.000 2.623 33 V HA 0.399 4.519 4.120 -0.000 0.000 0.304 33 V C -2.505 173.727 176.094 0.231 0.000 1.054 33 V CA -1.660 60.774 62.300 0.224 0.000 0.882 33 V CB 2.206 34.158 31.823 0.215 0.000 1.002 33 V HN 0.550 nan 8.190 nan 0.000 0.424 34 P HA 0.418 nan 4.420 nan 0.000 0.293 34 P C -0.659 176.739 177.300 0.163 0.000 1.313 34 P CA -0.173 63.017 63.100 0.150 0.000 0.787 34 P CB 1.556 33.317 31.700 0.101 0.000 0.910 35 V N 0.979 121.001 119.914 0.180 0.000 3.113 35 V HA 0.686 4.805 4.120 -0.000 0.000 0.316 35 V C -0.747 175.400 176.094 0.088 0.000 1.125 35 V CA -0.874 61.534 62.300 0.180 0.000 1.026 35 V CB 2.110 34.107 31.823 0.289 0.000 1.080 35 V HN 0.477 nan 8.190 nan 0.000 0.444 36 Q N 1.010 120.820 119.800 0.018 0.000 2.345 36 Q HA 0.675 5.015 4.340 -0.000 0.000 0.275 36 Q C -2.007 173.785 176.000 -0.346 0.000 1.063 36 Q CA -0.582 55.147 55.803 -0.124 0.000 0.819 36 Q CB 2.742 31.497 28.738 0.028 0.000 1.356 36 Q HN 0.952 nan 8.270 nan 0.000 0.418 37 F N -0.507 119.172 119.950 -0.452 0.000 2.654 37 F HA 0.740 5.267 4.527 -0.000 0.000 0.308 37 F C -1.908 173.659 175.800 -0.389 0.000 1.108 37 F CA -0.983 56.642 58.000 -0.624 0.000 0.957 37 F CB 1.052 39.624 39.000 -0.713 0.000 1.309 37 F HN 0.140 nan 8.300 nan 0.000 0.446 38 V N 2.588 122.514 119.914 0.021 0.000 2.409 38 V HA 0.940 5.060 4.120 -0.000 0.000 0.291 38 V C -0.224 175.985 176.094 0.191 0.000 1.020 38 V CA 0.038 62.401 62.300 0.106 0.000 0.848 38 V CB 0.760 32.737 31.823 0.256 0.000 0.990 38 V HN 1.309 nan 8.190 nan 0.000 0.430 39 A N 4.763 127.685 122.820 0.170 0.000 2.581 39 A HA 0.873 5.193 4.320 -0.000 0.000 0.290 39 A C -1.640 176.067 177.584 0.205 0.000 1.119 39 A CA -0.685 51.481 52.037 0.215 0.000 0.670 39 A CB 1.223 20.370 19.000 0.245 0.000 1.280 39 A HN 0.657 nan 8.150 nan 0.000 0.425 40 L N 0.809 122.107 121.223 0.125 0.000 2.312 40 L HA 0.452 4.792 4.340 -0.000 0.000 0.281 40 L C -0.241 176.727 176.870 0.163 0.000 1.070 40 L CA -0.749 54.091 54.840 -0.000 0.000 0.805 40 L CB 1.351 43.334 42.059 -0.126 0.000 1.174 40 L HN 0.692 nan 8.230 nan 0.000 0.434 41 L N 2.791 124.036 121.223 0.036 0.000 2.410 41 L HA 0.115 4.455 4.340 -0.000 0.000 0.273 41 L C 1.097 177.863 176.870 -0.173 0.000 1.144 41 L CA 0.840 55.533 54.840 -0.244 0.000 0.863 41 L CB 0.960 42.849 42.059 -0.282 0.000 1.140 41 L HN 0.844 nan 8.230 nan 0.000 0.463 42 T N -0.963 113.479 114.554 -0.187 0.000 2.978 42 T HA 0.291 4.641 4.350 -0.000 0.000 0.248 42 T C 0.467 175.142 174.700 -0.041 0.000 1.018 42 T CA 0.400 62.495 62.100 -0.007 0.000 1.026 42 T CB -0.051 68.842 68.868 0.043 0.000 1.032 42 T HN 0.650 nan 8.240 nan 0.000 0.485 43 S N 0.261 115.875 115.700 -0.143 0.000 2.556 43 S HA 0.774 5.244 4.470 -0.000 0.000 0.271 43 S C -1.440 173.058 174.600 -0.170 0.000 1.135 43 S CA -1.059 57.063 58.200 -0.129 0.000 0.858 43 S CB 1.691 64.873 63.200 -0.031 0.000 1.114 43 S HN 0.337 nan 8.310 nan 0.000 0.468 44 I N 2.283 122.724 120.570 -0.215 0.000 2.569 44 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 44 I C -0.961 174.982 176.117 -0.289 0.000 1.088 44 I CA -0.529 60.683 61.300 -0.148 0.000 1.047 44 I CB 2.032 39.982 38.000 -0.083 0.000 1.237 44 I HN 0.680 nan 8.210 nan 0.000 0.421 45 H N 6.115 125.194 119.070 0.014 0.000 2.679 45 H HA 0.547 5.103 4.556 -0.000 0.000 0.360 45 H C -1.421 173.946 175.328 0.064 0.000 1.105 45 H CA -0.776 55.290 56.048 0.030 0.000 1.196 45 H CB 3.320 33.094 29.762 0.020 0.000 1.636 45 H HN 0.345 nan 8.280 nan 0.000 0.531 46 L N 3.083 124.413 121.223 0.179 0.000 2.446 46 L HA 0.312 4.651 4.340 -0.000 0.000 0.268 46 L C 0.089 177.060 176.870 0.169 0.000 0.975 46 L CA -0.260 54.688 54.840 0.180 0.000 0.848 46 L CB 1.575 43.703 42.059 0.115 0.000 1.225 46 L HN 0.775 nan 8.230 nan 0.000 0.410 47 T N -0.599 114.078 114.554 0.205 0.000 2.876 47 T HA 0.387 4.737 4.350 -0.000 0.000 0.277 47 T C 0.799 175.630 174.700 0.218 0.000 0.997 47 T CA -0.374 61.823 62.100 0.162 0.000 0.966 47 T CB 0.873 69.807 68.868 0.109 0.000 1.312 47 T HN 0.623 nan 8.240 nan 0.000 0.598 48 E N -0.442 119.854 120.200 0.160 0.000 2.267 48 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 48 E C 1.239 178.028 176.600 0.314 0.000 0.998 48 E CA 1.383 57.891 56.400 0.179 0.000 0.830 48 E CB -0.008 29.755 29.700 0.106 0.000 0.751 48 E HN 0.713 nan 8.360 nan 0.000 0.491 49 T N -1.362 113.344 114.554 0.255 0.000 3.028 49 T HA 0.143 4.492 4.350 -0.000 0.000 0.262 49 T C -0.260 174.130 174.700 -0.517 0.000 0.916 49 T CA -0.117 61.974 62.100 -0.015 0.000 0.873 49 T CB 0.545 69.381 68.868 -0.052 0.000 1.232 49 T HN -0.157 nan 8.240 nan 0.000 0.529 50 K N 0.339 120.661 120.400 -0.130 0.000 2.435 50 K HA 0.689 5.009 4.320 -0.000 0.000 0.251 50 K C -1.797 174.923 176.600 0.199 0.000 0.954 50 K CA -0.704 55.483 56.287 -0.167 0.000 0.820 50 K CB 2.493 34.933 32.500 -0.100 0.000 1.292 50 K HN 0.080 nan 8.250 nan 0.000 0.436 51 C N 4.128 123.552 119.300 0.206 0.000 2.432 51 C HA 0.571 5.031 4.460 -0.000 0.000 0.334 51 C C -1.818 173.272 174.990 0.166 0.000 1.155 51 C CA -0.688 58.493 59.018 0.271 0.000 1.335 51 C CB -0.177 27.801 27.740 0.397 0.000 1.964 51 C HN 0.528 nan 8.230 nan 0.000 0.444 52 L N 6.707 128.022 121.223 0.154 0.000 2.362 52 L HA 0.616 4.956 4.340 -0.000 0.000 0.275 52 L C -0.261 176.675 176.870 0.111 0.000 0.998 52 L CA -0.403 54.509 54.840 0.120 0.000 0.820 52 L CB 1.545 43.662 42.059 0.097 0.000 1.270 52 L HN 0.631 nan 8.230 nan 0.000 0.415 53 L N 2.240 123.519 121.223 0.094 0.000 2.309 53 L HA 0.767 5.107 4.340 -0.000 0.000 0.282 53 L C 0.577 177.413 176.870 -0.056 0.000 1.036 53 L CA -0.515 54.315 54.840 -0.018 0.000 0.806 53 L CB 1.929 44.031 42.059 0.071 0.000 1.220 53 L HN 0.694 nan 8.230 nan 0.000 0.429 54 G N 1.949 110.597 108.800 -0.254 0.000 2.452 54 G HA2 0.746 4.706 3.960 -0.000 0.000 0.324 54 G HA3 0.746 4.706 3.960 -0.000 0.000 0.324 54 G C -1.416 173.244 174.900 -0.400 0.000 1.214 54 G CA -0.256 44.753 45.100 -0.151 0.000 0.947 54 G HN 0.307 nan 8.290 nan 0.000 0.478 55 F N 0.045 120.055 119.950 0.098 0.000 2.599 55 F HA 0.769 5.295 4.527 -0.000 0.000 0.311 55 F C 0.327 176.137 175.800 0.017 0.000 1.076 55 F CA -0.794 57.265 58.000 0.097 0.000 0.937 55 F CB 2.988 42.127 39.000 0.233 0.000 1.282 55 F HN 0.539 nan 8.300 nan 0.000 0.460 56 S N 0.459 116.196 115.700 0.062 0.000 2.541 56 S HA 0.338 4.807 4.470 -0.000 0.000 0.271 56 S C -0.439 174.007 174.600 -0.258 0.000 1.133 56 S CA -0.719 57.294 58.200 -0.312 0.000 0.876 56 S CB 1.088 63.644 63.200 -1.075 0.000 1.105 56 S HN 0.734 nan 8.310 nan 0.000 0.470 57 N N 2.008 120.602 118.700 -0.177 0.000 2.220 57 N HA 0.164 4.904 4.740 -0.000 0.000 0.195 57 N C -0.041 175.491 175.510 0.036 0.000 1.123 57 N CA -0.049 53.007 53.050 0.010 0.000 0.874 57 N CB -0.759 37.804 38.487 0.127 0.000 0.995 57 N HN 0.614 nan 8.380 nan 0.000 0.498 58 F N 1.195 121.092 119.950 -0.088 0.000 3.039 58 F HA -0.252 4.274 4.527 -0.001 0.000 0.287 58 F C 0.098 175.853 175.800 -0.074 0.000 0.956 58 F CA 0.637 58.562 58.000 -0.125 0.000 0.971 58 F CB -1.982 36.892 39.000 -0.209 0.000 0.943 58 F HN 0.299 nan 8.300 nan 0.000 0.766 59 E N 1.336 121.553 120.200 0.029 0.000 2.373 59 E HA 0.183 4.533 4.350 -0.000 0.000 0.267 59 E C 0.407 177.016 176.600 0.016 0.000 1.032 59 E CA -0.854 55.562 56.400 0.027 0.000 0.889 59 E CB 0.563 30.259 29.700 -0.006 0.000 0.984 59 E HN 0.414 nan 8.360 nan 0.000 0.425 60 R N 2.637 123.153 120.500 0.026 0.000 4.885 60 R HA -0.109 4.230 4.340 -0.000 0.000 0.170 60 R C 1.456 177.757 176.300 0.001 0.000 2.294 60 R CA 0.218 56.329 56.100 0.019 0.000 1.799 60 R CB -0.661 29.651 30.300 0.020 0.000 1.269 60 R HN 0.639 nan 8.270 nan 0.000 0.786 61 R N 0.331 120.823 120.500 -0.014 0.000 2.143 61 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 61 R C 1.961 178.249 176.300 -0.020 0.000 1.126 61 R CA 2.393 58.474 56.100 -0.031 0.000 0.927 61 R CB -0.338 29.930 30.300 -0.053 0.000 0.860 61 R HN 0.496 nan 8.270 nan 0.000 0.433 62 G N -0.455 108.337 108.800 -0.013 0.000 2.641 62 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.207 62 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.207 62 G C -0.565 174.334 174.900 -0.002 0.000 1.137 62 G CA 0.133 45.228 45.100 -0.009 0.000 0.824 62 G HN 0.468 nan 8.290 nan 0.000 0.547 63 D N 1.478 121.880 120.400 0.003 0.000 2.359 63 D HA 0.177 4.816 4.640 -0.000 0.000 0.250 63 D C 0.542 176.846 176.300 0.006 0.000 1.264 63 D CA 0.117 54.121 54.000 0.006 0.000 0.911 63 D CB 1.715 42.525 40.800 0.016 0.000 1.056 63 D HN 0.297 nan 8.370 nan 0.000 0.499 64 Q N 1.106 120.905 119.800 -0.003 0.000 2.349 64 Q HA 0.145 4.485 4.340 -0.000 0.000 0.455 64 Q C 0.053 176.053 176.000 -0.000 0.000 1.031 64 Q CA -0.150 55.651 55.803 -0.004 0.000 0.693 64 Q CB 0.307 29.036 28.738 -0.014 0.000 3.634 64 Q HN 0.276 nan 8.270 nan 0.000 0.358 65 S N 1.262 116.952 115.700 -0.016 0.000 2.409 65 S HA 0.079 4.549 4.470 -0.000 0.000 0.308 65 S C 0.182 174.757 174.600 -0.043 0.000 1.080 65 S CA -0.317 57.873 58.200 -0.017 0.000 1.081 65 S CB 0.677 63.860 63.200 -0.029 0.000 1.009 65 S HN 0.316 nan 8.310 nan 0.000 0.502 66 Q N 1.211 121.008 119.800 -0.004 0.000 2.396 66 Q HA 0.143 4.483 4.340 -0.000 0.000 0.209 66 Q C -0.380 175.449 176.000 -0.285 0.000 0.906 66 Q CA 0.239 56.012 55.803 -0.049 0.000 0.927 66 Q CB 0.005 28.843 28.738 0.167 0.000 1.069 66 Q HN 0.512 nan 8.270 nan 0.000 0.523 67 E N 1.395 121.515 120.200 -0.134 0.000 2.283 67 E HA 0.181 4.531 4.350 -0.000 0.000 0.271 67 E C -0.518 175.975 176.600 -0.179 0.000 1.031 67 E CA -0.572 55.693 56.400 -0.225 0.000 0.868 67 E CB 0.493 30.222 29.700 0.050 0.000 1.094 67 E HN 0.015 nan 8.360 nan 0.000 0.401 68 D N 1.250 121.544 120.400 -0.176 0.000 2.835 68 D HA -0.201 4.439 4.640 -0.000 0.000 0.230 68 D C 0.429 176.662 176.300 -0.111 0.000 1.130 68 D CA 0.744 54.695 54.000 -0.082 0.000 0.738 68 D CB -1.120 39.660 40.800 -0.033 0.000 1.090 68 D HN 0.642 nan 8.370 nan 0.000 0.433 69 Q N -1.025 118.653 119.800 -0.203 0.000 2.084 69 Q HA -0.137 4.202 4.340 -0.000 0.000 0.202 69 Q C 0.490 176.306 176.000 -0.307 0.000 0.978 69 Q CA 1.166 56.786 55.803 -0.306 0.000 0.844 69 Q CB -0.016 28.429 28.738 -0.489 0.000 0.898 69 Q HN 0.526 nan 8.270 nan 0.000 0.426 70 Y N 0.525 120.766 120.300 -0.098 0.000 2.367 70 Y HA 0.352 4.902 4.550 -0.000 0.000 0.342 70 Y C -0.294 175.642 175.900 0.060 0.000 0.979 70 Y CA -0.537 57.521 58.100 -0.070 0.000 1.161 70 Y CB 0.748 39.045 38.460 -0.271 0.000 1.155 70 Y HN 0.033 nan 8.280 nan 0.000 0.503 71 L N 5.699 127.016 121.223 0.157 0.000 2.287 71 L HA 0.499 4.839 4.340 -0.000 0.000 0.287 71 L C -0.951 175.990 176.870 0.118 0.000 1.022 71 L CA -0.702 54.203 54.840 0.109 0.000 0.814 71 L CB 0.844 42.891 42.059 -0.019 0.000 1.217 71 L HN 0.550 nan 8.230 nan 0.000 0.420 72 I N 3.554 124.239 120.570 0.191 0.000 2.404 72 I HA 0.373 4.543 4.170 -0.000 0.000 0.293 72 I C -0.124 176.039 176.117 0.076 0.000 0.992 72 I CA -0.814 60.580 61.300 0.155 0.000 1.149 72 I CB 1.495 39.688 38.000 0.322 0.000 1.315 72 I HN 0.504 nan 8.210 nan 0.000 0.446 73 K N 6.369 126.743 120.400 -0.044 0.000 2.234 73 K HA 0.526 4.846 4.320 -0.000 0.000 0.282 73 K C -0.624 176.057 176.600 0.135 0.000 1.039 73 K CA -0.556 55.724 56.287 -0.010 0.000 0.928 73 K CB 1.699 34.109 32.500 -0.150 0.000 1.039 73 K HN 0.504 nan 8.250 nan 0.000 0.470 74 L N 4.092 125.417 121.223 0.171 0.000 2.417 74 L HA 0.286 4.625 4.340 -0.000 0.000 0.258 74 L C 0.158 177.175 176.870 0.245 0.000 1.088 74 L CA -0.599 54.378 54.840 0.229 0.000 0.975 74 L CB 0.188 42.383 42.059 0.227 0.000 1.341 74 L HN 0.358 nan 8.230 nan 0.000 0.431 75 K N 3.126 123.658 120.400 0.219 0.000 2.451 75 K HA 0.324 4.644 4.320 -0.000 0.000 0.280 75 K C -0.561 176.135 176.600 0.161 0.000 1.020 75 K CA 0.333 56.683 56.287 0.104 0.000 1.008 75 K CB 0.577 33.166 32.500 0.150 0.000 0.917 75 K HN 0.316 nan 8.250 nan 0.000 0.478 76 F N 0.092 120.080 119.950 0.064 0.000 2.650 76 F HA 0.527 5.053 4.527 -0.000 0.000 0.320 76 F C 0.170 175.990 175.800 0.033 0.000 1.091 76 F CA -1.017 57.009 58.000 0.043 0.000 0.962 76 F CB 1.439 40.463 39.000 0.041 0.000 1.363 76 F HN 0.300 nan 8.300 nan 0.000 0.482 77 K N -0.586 119.988 120.400 0.290 0.000 2.868 77 K HA 0.129 4.449 4.320 -0.000 0.000 0.217 77 K C -0.632 176.085 176.600 0.194 0.000 1.712 77 K CA 0.186 56.568 56.287 0.158 0.000 1.134 77 K CB -0.172 32.368 32.500 0.067 0.000 2.040 77 K HN 0.781 nan 8.250 nan 0.000 0.487 78 D N 0.529 121.016 120.400 0.144 0.000 2.414 78 D HA 0.068 4.708 4.640 -0.000 0.000 0.259 78 D C 0.756 177.112 176.300 0.094 0.000 1.269 78 D CA -0.192 53.869 54.000 0.101 0.000 1.028 78 D CB 0.452 41.290 40.800 0.062 0.000 1.093 78 D HN -0.081 nan 8.370 nan 0.000 0.545 79 R N -0.724 119.804 120.500 0.046 0.000 2.148 79 R HA 0.033 4.373 4.340 -0.000 0.000 0.223 79 R C 2.057 178.345 176.300 -0.019 0.000 1.088 79 R CA 1.045 57.150 56.100 0.008 0.000 0.985 79 R CB -0.464 29.839 30.300 0.005 0.000 0.880 79 R HN 0.699 nan 8.270 nan 0.000 0.451 80 G N 0.789 109.590 108.800 0.001 0.000 2.394 80 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.214 80 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.214 80 G C 1.522 176.417 174.900 -0.009 0.000 1.176 80 G CA 0.803 45.900 45.100 -0.006 0.000 0.786 80 G HN 0.389 nan 8.290 nan 0.000 0.533 81 S N 0.521 116.237 115.700 0.028 0.000 2.400 81 S HA -0.137 4.333 4.470 -0.000 0.000 0.232 81 S C 1.985 176.563 174.600 -0.037 0.000 1.025 81 S CA 1.635 59.873 58.200 0.062 0.000 0.993 81 S CB -0.234 63.064 63.200 0.164 0.000 0.808 81 S HN 0.600 nan 8.310 nan 0.000 0.478 82 E N 1.468 121.550 120.200 -0.197 0.000 2.076 82 E HA -0.081 4.268 4.350 -0.000 0.000 0.190 82 E C 2.360 178.729 176.600 -0.384 0.000 0.979 82 E CA 0.322 56.329 56.400 -0.655 0.000 0.807 82 E CB -0.070 29.227 29.700 -0.671 0.000 0.761 82 E HN 0.487 nan 8.360 nan 0.000 0.454 83 R N 0.271 120.653 120.500 -0.197 0.000 2.096 83 R HA -0.151 4.189 4.340 -0.000 0.000 0.240 83 R C 2.621 178.867 176.300 -0.089 0.000 1.139 83 R CA 1.545 57.573 56.100 -0.119 0.000 0.952 83 R CB -0.352 29.907 30.300 -0.068 0.000 0.854 83 R HN 0.258 nan 8.270 nan 0.000 0.436 84 L N -0.154 121.030 121.223 -0.066 0.000 2.042 84 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 84 L C 2.683 179.542 176.870 -0.019 0.000 1.076 84 L CA 1.354 56.180 54.840 -0.024 0.000 0.749 84 L CB -0.604 41.458 42.059 0.005 0.000 0.893 84 L HN 0.276 nan 8.230 nan 0.000 0.432 85 A N -0.498 122.292 122.820 -0.049 0.000 1.933 85 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 85 A C 2.464 180.033 177.584 -0.024 0.000 1.175 85 A CA 1.324 53.354 52.037 -0.011 0.000 0.628 85 A CB -0.449 18.540 19.000 -0.017 0.000 0.814 85 A HN 0.208 nan 8.150 nan 0.000 0.444 86 R N -0.079 120.372 120.500 -0.082 0.000 2.066 86 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 86 R C 1.928 178.218 176.300 -0.016 0.000 1.131 86 R CA 1.569 57.636 56.100 -0.054 0.000 0.955 86 R CB -0.732 29.517 30.300 -0.085 0.000 0.851 86 R HN 0.627 nan 8.270 nan 0.000 0.432 87 I N 0.150 120.709 120.570 -0.017 0.000 2.286 87 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 87 I C 2.050 178.179 176.117 0.020 0.000 1.115 87 I CA 1.444 62.745 61.300 0.001 0.000 1.392 87 I CB -0.319 37.680 38.000 -0.002 0.000 1.065 87 I HN 0.131 nan 8.210 nan 0.000 0.418 88 T N 1.112 115.682 114.554 0.027 0.000 2.737 88 T HA -0.091 4.258 4.350 -0.000 0.000 0.265 88 T C 1.962 176.699 174.700 0.062 0.000 1.038 88 T CA 1.047 63.176 62.100 0.047 0.000 1.144 88 T CB -0.094 68.810 68.868 0.060 0.000 0.866 88 T HN 0.062 nan 8.240 nan 0.000 0.434 89 I N 1.839 122.445 120.570 0.060 0.000 2.087 89 I HA -0.203 3.967 4.170 -0.000 0.000 0.240 89 I C 2.799 178.956 176.117 0.066 0.000 1.054 89 I CA 1.574 62.914 61.300 0.066 0.000 1.311 89 I CB -1.772 36.257 38.000 0.049 0.000 1.024 89 I HN 0.283 nan 8.210 nan 0.000 0.402 90 S N 0.711 116.439 115.700 0.046 0.000 2.353 90 S HA -0.177 4.293 4.470 -0.000 0.000 0.222 90 S C 2.220 176.853 174.600 0.056 0.000 1.035 90 S CA 1.391 59.618 58.200 0.044 0.000 1.025 90 S CB -0.478 62.738 63.200 0.027 0.000 0.902 90 S HN 0.407 nan 8.310 nan 0.000 0.440 91 L N 0.388 121.641 121.223 0.051 0.000 2.042 91 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 91 L C 2.634 179.549 176.870 0.075 0.000 1.076 91 L CA 1.113 55.988 54.840 0.057 0.000 0.749 91 L CB -0.585 41.502 42.059 0.046 0.000 0.893 91 L HN 0.355 nan 8.230 nan 0.000 0.432 92 L N -0.442 120.831 121.223 0.083 0.000 2.012 92 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 92 L C 2.581 179.560 176.870 0.183 0.000 1.073 92 L CA 1.842 56.748 54.840 0.111 0.000 0.748 92 L CB -0.677 41.479 42.059 0.161 0.000 0.891 92 L HN 0.301 nan 8.230 nan 0.000 0.431 93 C N -1.231 118.177 119.300 0.180 0.000 2.446 93 C HA -0.164 4.295 4.460 -0.000 0.000 0.277 93 C C 2.714 177.805 174.990 0.168 0.000 1.275 93 C CA 0.717 59.859 59.018 0.206 0.000 1.727 93 C CB -0.816 27.003 27.740 0.131 0.000 2.010 93 C HN 0.597 nan 8.230 nan 0.000 0.486 94 Q N -0.800 119.062 119.800 0.104 0.000 2.077 94 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 94 Q C 1.993 178.015 176.000 0.038 0.000 0.989 94 Q CA 2.133 57.972 55.803 0.061 0.000 0.853 94 Q CB -0.360 28.400 28.738 0.037 0.000 0.907 94 Q HN 0.825 nan 8.270 nan 0.000 0.418 95 Y N -0.666 119.565 120.300 -0.115 0.000 2.151 95 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 95 Y C 1.183 176.935 175.900 -0.247 0.000 1.166 95 Y CA 1.699 59.640 58.100 -0.266 0.000 1.163 95 Y CB -0.006 38.141 38.460 -0.523 0.000 0.974 95 Y HN 0.108 nan 8.280 nan 0.000 0.511 96 F N 0.475 120.577 119.950 0.254 0.000 2.692 96 F HA 0.068 4.595 4.527 -0.000 0.000 0.303 96 F C 0.315 176.181 175.800 0.111 0.000 1.114 96 F CA 0.056 58.168 58.000 0.186 0.000 1.361 96 F CB 0.043 39.147 39.000 0.173 0.000 1.063 96 F HN 0.032 nan 8.300 nan 0.000 0.550 97 D N 1.041 121.563 120.400 0.204 0.000 2.811 97 D HA -0.229 4.411 4.640 -0.000 0.000 0.231 97 D C -0.013 176.377 176.300 0.149 0.000 1.157 97 D CA 0.706 54.791 54.000 0.141 0.000 0.716 97 D CB -1.601 39.274 40.800 0.124 0.000 1.077 97 D HN 0.313 nan 8.370 nan 0.000 0.428 98 I N 1.002 121.676 120.570 0.174 0.000 2.352 98 I HA 0.048 4.218 4.170 -0.000 0.000 0.290 98 I C 1.211 177.380 176.117 0.087 0.000 1.036 98 I CA -0.098 61.279 61.300 0.129 0.000 1.336 98 I CB 0.907 38.991 38.000 0.139 0.000 1.407 98 I HN -0.122 nan 8.210 nan 0.000 0.497 99 E N 5.928 126.166 120.200 0.063 0.000 2.338 99 E HA 0.269 4.619 4.350 -0.000 0.000 0.272 99 E C -1.339 175.282 176.600 0.034 0.000 1.029 99 E CA -0.483 55.944 56.400 0.044 0.000 0.872 99 E CB 1.119 30.840 29.700 0.035 0.000 1.015 99 E HN 0.261 nan 8.360 nan 0.000 0.417 100 L N 6.266 127.507 121.223 0.030 0.000 2.408 100 L HA 0.426 4.766 4.340 -0.000 0.000 0.268 100 L C -2.236 174.645 176.870 0.017 0.000 0.986 100 L CA -2.178 52.676 54.840 0.023 0.000 0.820 100 L CB 1.597 43.673 42.059 0.028 0.000 1.303 100 L HN 0.495 nan 8.230 nan 0.000 0.411 101 P HA 0.062 nan 4.420 nan 0.000 0.267 101 P C -0.777 176.529 177.300 0.009 0.000 1.200 101 P CA -0.236 62.870 63.100 0.010 0.000 0.772 101 P CB 0.450 32.155 31.700 0.008 0.000 0.855 102 D N 0.487 120.892 120.400 0.008 0.000 2.525 102 D HA -0.080 4.560 4.640 -0.000 0.000 0.235 102 D C 1.415 177.717 176.300 0.003 0.000 1.137 102 D CA -0.125 53.879 54.000 0.006 0.000 0.868 102 D CB 0.427 41.230 40.800 0.005 0.000 1.180 102 D HN 0.221 nan 8.370 nan 0.000 0.465 103 L N 3.325 124.549 121.223 0.001 0.000 2.054 103 L HA -0.236 4.104 4.340 -0.000 0.000 0.220 103 L C 0.891 177.760 176.870 -0.003 0.000 1.081 103 L CA 1.902 56.740 54.840 -0.003 0.000 0.780 103 L CB -0.247 41.808 42.059 -0.005 0.000 0.893 103 L HN 0.522 nan 8.230 nan 0.000 0.438 104 D N 0.147 120.547 120.400 -0.001 0.000 2.663 104 D HA 0.113 4.753 4.640 -0.000 0.000 0.243 104 D C 0.844 177.145 176.300 0.002 0.000 1.218 104 D CA 0.843 54.843 54.000 -0.000 0.000 0.846 104 D CB -0.499 40.301 40.800 0.000 0.000 1.014 104 D HN 0.474 nan 8.370 nan 0.000 0.476 113 V N 5.429 125.370 119.914 0.046 0.000 2.623 113 V HA 0.653 4.773 4.120 -0.000 0.000 0.304 113 V C -0.713 175.373 176.094 -0.014 0.000 1.054 113 V CA -0.713 61.594 62.300 0.012 0.000 0.882 113 V CB 1.980 33.807 31.823 0.006 0.000 1.002 113 V HN 0.804 nan 8.190 nan 0.000 0.424 114 I N 5.987 126.526 120.570 -0.051 0.000 2.448 114 I HA 0.462 4.632 4.170 -0.000 0.000 0.281 114 I C -0.924 175.094 176.117 -0.165 0.000 1.027 114 I CA -0.116 61.102 61.300 -0.136 0.000 1.111 114 I CB 1.370 39.365 38.000 -0.008 0.000 1.236 114 I HN 0.319 nan 8.210 nan 0.000 0.452 115 L N 6.873 127.929 121.223 -0.277 0.000 2.372 115 L HA 0.581 4.920 4.340 -0.000 0.000 0.273 115 L C -0.285 176.464 176.870 -0.202 0.000 0.989 115 L CA -0.512 54.220 54.840 -0.180 0.000 0.841 115 L CB 1.431 43.415 42.059 -0.126 0.000 1.225 115 L HN 0.554 nan 8.230 nan 0.000 0.414 116 R N 1.977 122.411 120.500 -0.109 0.000 2.832 116 R HA 0.396 4.736 4.340 -0.000 0.000 0.271 116 R C -0.652 175.643 176.300 -0.009 0.000 0.996 116 R CA -0.969 55.107 56.100 -0.040 0.000 0.977 116 R CB 1.369 31.675 30.300 0.010 0.000 1.168 116 R HN 0.499 nan 8.270 nan 0.000 0.482 117 D N 1.023 121.457 120.400 0.055 0.000 2.708 117 D HA -0.200 4.440 4.640 -0.000 0.000 0.236 117 D C 0.759 177.021 176.300 -0.063 0.000 1.146 117 D CA 0.704 54.725 54.000 0.035 0.000 0.662 117 D CB -0.896 39.873 40.800 -0.051 0.000 1.059 117 D HN 0.568 nan 8.370 nan 0.000 0.428 118 I N -0.039 120.556 120.570 0.041 0.000 2.454 118 I HA -0.298 3.872 4.170 -0.000 0.000 0.254 118 I C 2.412 178.547 176.117 0.030 0.000 1.156 118 I CA 1.631 62.933 61.300 0.004 0.000 1.433 118 I CB -0.258 37.729 38.000 -0.021 0.000 1.082 118 I HN 0.376 nan 8.210 nan 0.000 0.432 119 H N 0.105 119.201 119.070 0.044 0.000 2.456 119 H HA -0.104 4.451 4.556 -0.000 0.000 0.296 119 H C 2.047 177.486 175.328 0.185 0.000 1.079 119 H CA 1.052 57.152 56.048 0.087 0.000 1.322 119 H CB -0.545 29.241 29.762 0.041 0.000 1.388 119 H HN 0.256 nan 8.280 nan 0.000 0.538 120 L N 0.279 121.248 121.223 -0.424 0.000 2.131 120 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 120 L C 2.138 178.902 176.870 -0.178 0.000 1.092 120 L CA 1.643 56.303 54.840 -0.299 0.000 0.759 120 L CB -0.269 41.590 42.059 -0.333 0.000 0.903 120 L HN 0.522 nan 8.230 nan 0.000 0.435 121 E N -0.670 119.471 120.200 -0.100 0.000 2.244 121 E HA 0.145 4.495 4.350 -0.000 0.000 0.196 121 E C 0.317 176.926 176.600 0.017 0.000 0.939 121 E CA 0.131 56.495 56.400 -0.061 0.000 0.884 121 E CB 0.746 30.424 29.700 -0.037 0.000 0.850 121 E HN 0.361 nan 8.360 nan 0.000 0.481 122 R N 0.796 121.366 120.500 0.115 0.000 2.621 122 R HA 0.433 4.772 4.340 -0.000 0.000 0.284 122 R C -0.894 175.586 176.300 0.300 0.000 0.998 122 R CA -0.481 55.810 56.100 0.318 0.000 0.895 122 R CB 1.971 32.414 30.300 0.239 0.000 1.195 122 R HN -0.076 nan 8.270 nan 0.000 0.450 123 L N 2.798 124.338 121.223 0.529 0.000 2.283 123 L HA 0.330 4.670 4.340 -0.000 0.000 0.287 123 L C -0.355 176.483 176.870 -0.054 0.000 1.073 123 L CA -0.497 54.437 54.840 0.156 0.000 0.822 123 L CB 0.963 43.203 42.059 0.301 0.000 1.186 123 L HN 0.707 nan 8.230 nan 0.000 0.436 124 C N 3.922 123.022 119.300 -0.334 0.000 3.075 124 C HA 0.333 4.792 4.460 -0.000 0.000 0.262 124 C C 0.333 175.110 174.990 -0.356 0.000 1.371 124 C CA -1.041 57.525 59.018 -0.753 0.000 1.594 124 C CB -1.333 25.595 27.740 -1.352 0.000 1.849 124 C HN 0.474 nan 8.230 nan 0.000 0.475 125 F N 2.261 122.234 119.950 0.039 0.000 2.578 125 F HA 0.266 4.793 4.527 -0.000 0.000 0.376 125 F C 1.070 177.000 175.800 0.218 0.000 1.085 125 F CA 1.156 59.238 58.000 0.137 0.000 1.260 125 F CB 0.670 39.763 39.000 0.156 0.000 1.095 125 F HN 0.382 nan 8.300 nan 0.000 0.573 126 S N 1.394 117.293 115.700 0.331 0.000 2.541 126 S HA 0.415 4.885 4.470 -0.000 0.000 0.280 126 S C -0.678 173.928 174.600 0.011 0.000 1.112 126 S CA -1.018 57.300 58.200 0.197 0.000 0.925 126 S CB 1.813 65.134 63.200 0.202 0.000 1.067 126 S HN 0.550 nan 8.310 nan 0.000 0.479 127 S N 1.165 116.835 115.700 -0.051 0.000 2.457 127 S HA 0.545 5.014 4.470 -0.000 0.000 0.289 127 S C -0.550 173.838 174.600 -0.355 0.000 1.163 127 S CA -0.426 57.673 58.200 -0.168 0.000 1.078 127 S CB -0.416 62.753 63.200 -0.053 0.000 0.987 127 S HN 0.796 nan 8.310 nan 0.000 0.482 128 C N 5.408 124.295 119.300 -0.689 0.000 2.408 128 C HA 0.544 5.004 4.460 -0.000 0.000 0.321 128 C C -0.163 174.451 174.990 -0.626 0.000 1.245 128 C CA -1.032 57.496 59.018 -0.817 0.000 1.523 128 C CB 0.931 27.785 27.740 -1.478 0.000 2.178 128 C HN 0.847 nan 8.230 nan 0.000 0.488 129 K N 2.225 122.430 120.400 -0.325 0.000 2.234 129 K HA 0.713 5.033 4.320 -0.000 0.000 0.277 129 K C -0.224 176.320 176.600 -0.093 0.000 1.038 129 K CA 0.143 56.329 56.287 -0.168 0.000 0.888 129 K CB 1.471 33.926 32.500 -0.075 0.000 1.091 129 K HN 0.823 nan 8.250 nan 0.000 0.467 130 A N 3.519 126.333 122.820 -0.011 0.000 2.479 130 A HA 0.675 4.995 4.320 -0.000 0.000 0.296 130 A C -1.196 176.482 177.584 0.156 0.000 1.121 130 A CA -0.858 51.238 52.037 0.099 0.000 0.743 130 A CB 1.022 20.132 19.000 0.182 0.000 1.323 130 A HN 0.644 nan 8.150 nan 0.000 0.415 131 L N 1.463 122.806 121.223 0.201 0.000 2.287 131 L HA 0.348 4.688 4.340 -0.000 0.000 0.287 131 L C -0.885 176.134 176.870 0.250 0.000 1.022 131 L CA -0.493 54.486 54.840 0.232 0.000 0.814 131 L CB 1.304 43.504 42.059 0.235 0.000 1.217 131 L HN 0.811 nan 8.230 nan 0.000 0.420 132 Y N 4.847 125.193 120.300 0.076 0.000 2.365 132 Y HA 0.513 5.062 4.550 -0.000 0.000 0.340 132 Y C -0.823 175.113 175.900 0.059 0.000 1.016 132 Y CA -0.630 57.441 58.100 -0.048 0.000 1.196 132 Y CB 0.991 39.321 38.460 -0.217 0.000 1.167 132 Y HN 0.238 nan 8.280 nan 0.000 0.509 133 V N 6.716 126.474 119.914 -0.260 0.000 2.409 133 V HA 0.321 4.441 4.120 -0.000 0.000 0.290 133 V C -0.788 175.109 176.094 -0.328 0.000 1.017 133 V CA -0.624 61.616 62.300 -0.100 0.000 0.841 133 V CB 1.260 33.204 31.823 0.201 0.000 1.003 133 V HN 0.860 nan 8.190 nan 0.000 0.426 134 S N 4.237 119.759 115.700 -0.296 0.000 2.482 134 S HA 0.933 5.403 4.470 -0.000 0.000 0.303 134 S C -0.821 173.711 174.600 -0.112 0.000 1.091 134 S CA -0.878 57.179 58.200 -0.239 0.000 1.057 134 S CB 2.274 65.392 63.200 -0.137 0.000 1.031 134 S HN 0.627 nan 8.310 nan 0.000 0.485 135 K N 0.679 120.992 120.400 -0.145 0.000 2.562 135 K HA 0.468 4.788 4.320 -0.000 0.000 0.267 135 K C -1.102 175.357 176.600 -0.235 0.000 0.938 135 K CA -0.713 55.391 56.287 -0.306 0.000 0.840 135 K CB 0.834 33.030 32.500 -0.506 0.000 1.390 135 K HN 0.746 nan 8.250 nan 0.000 0.428 136 H N 0.208 119.286 119.070 0.012 0.000 2.936 136 H HA -0.176 4.380 4.556 -0.000 0.000 0.276 136 H C 0.749 176.080 175.328 0.006 0.000 1.216 136 H CA 1.507 57.558 56.048 0.005 0.000 1.132 136 H CB -1.558 28.199 29.762 -0.008 0.000 1.303 136 H HN 1.125 nan 8.280 nan 0.000 0.370 137 G N -0.578 108.275 108.800 0.089 0.000 2.179 137 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 137 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 137 G C 0.140 175.079 174.900 0.065 0.000 0.977 137 G CA 0.572 45.717 45.100 0.076 0.000 0.641 137 G HN 0.737 nan 8.290 nan 0.000 0.533 138 N N -1.251 117.472 118.700 0.039 0.000 2.629 138 N HA 0.758 5.498 4.740 -0.000 0.000 0.279 138 N C -0.707 174.781 175.510 -0.036 0.000 1.344 138 N CA -0.777 52.264 53.050 -0.014 0.000 0.789 138 N CB 1.261 39.688 38.487 -0.100 0.000 1.508 138 N HN 0.526 nan 8.380 nan 0.000 0.516 139 Y N -2.400 117.763 120.300 -0.228 0.000 2.576 139 Y HA 0.823 5.373 4.550 -0.000 0.000 0.346 139 Y C -0.679 174.971 175.900 -0.416 0.000 1.018 139 Y CA -0.969 56.861 58.100 -0.450 0.000 1.050 139 Y CB 1.727 39.756 38.460 -0.718 0.000 1.280 139 Y HN 0.499 nan 8.280 nan 0.000 0.474 140 T N 2.336 116.710 114.554 -0.300 0.000 2.906 140 T HA 0.672 5.021 4.350 -0.000 0.000 0.295 140 T C -1.746 172.707 174.700 -0.411 0.000 1.075 140 T CA -0.858 60.995 62.100 -0.412 0.000 1.005 140 T CB 1.189 69.751 68.868 -0.510 0.000 1.136 140 T HN 0.808 nan 8.240 nan 0.000 0.498 141 L N 3.379 124.335 121.223 -0.446 0.000 2.305 141 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 141 L C -1.087 175.530 176.870 -0.421 0.000 1.013 141 L CA -0.884 53.793 54.840 -0.273 0.000 0.819 141 L CB 1.255 43.296 42.059 -0.031 0.000 1.227 141 L HN 0.621 nan 8.230 nan 0.000 0.417 142 F N 3.097 123.080 119.950 0.054 0.000 2.436 142 F HA 0.415 4.942 4.527 -0.000 0.000 0.340 142 F C 0.298 176.141 175.800 0.072 0.000 1.113 142 F CA -0.633 57.403 58.000 0.059 0.000 1.022 142 F CB 1.459 40.480 39.000 0.036 0.000 1.128 142 F HN 0.262 nan 8.300 nan 0.000 0.466 143 L N 3.115 124.483 121.223 0.242 0.000 2.426 143 L HA 0.144 4.484 4.340 -0.000 0.000 0.271 143 L C 0.661 177.607 176.870 0.127 0.000 1.169 143 L CA 0.491 55.422 54.840 0.151 0.000 0.836 143 L CB 1.189 43.334 42.059 0.144 0.000 1.112 143 L HN 0.841 nan 8.230 nan 0.000 0.465 144 E N 1.153 121.394 120.200 0.068 0.000 2.391 144 E HA 0.105 4.455 4.350 -0.000 0.000 0.206 144 E C -0.753 175.858 176.600 0.019 0.000 0.851 144 E CA -0.029 56.400 56.400 0.048 0.000 1.059 144 E CB 0.986 30.711 29.700 0.041 0.000 1.065 144 E HN 0.551 nan 8.360 nan 0.000 0.512 145 D N -0.637 119.756 120.400 -0.012 0.000 2.653 145 D HA 0.406 5.046 4.640 -0.000 0.000 0.258 145 D C -1.879 174.376 176.300 -0.074 0.000 1.252 145 D CA -0.571 53.411 54.000 -0.031 0.000 0.777 145 D CB 2.063 42.841 40.800 -0.036 0.000 1.339 145 D HN -0.024 nan 8.370 nan 0.000 0.422 146 I N 0.898 121.428 120.570 -0.066 0.000 2.644 146 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 146 I C -1.669 174.391 176.117 -0.096 0.000 1.180 146 I CA -0.533 60.712 61.300 -0.091 0.000 1.040 146 I CB 1.511 39.503 38.000 -0.013 0.000 1.255 146 I HN 0.174 nan 8.210 nan 0.000 0.422 147 K N 8.946 129.278 120.400 -0.112 0.000 2.473 147 K HA 0.531 4.851 4.320 -0.000 0.000 0.246 147 K C -2.672 173.850 176.600 -0.131 0.000 1.011 147 K CA -1.779 54.433 56.287 -0.126 0.000 0.984 147 K CB 1.248 33.696 32.500 -0.087 0.000 1.250 147 K HN 0.250 nan 8.250 nan 0.000 0.454 148 P HA 0.019 nan 4.420 nan 0.000 0.267 148 P C -0.797 176.396 177.300 -0.178 0.000 1.209 148 P CA 0.146 63.061 63.100 -0.309 0.000 0.763 148 P CB 0.484 31.435 31.700 -1.249 0.000 0.816 149 L N 3.269 124.595 121.223 0.171 0.000 2.282 149 L HA 0.312 4.652 4.340 -0.000 0.000 0.288 149 L C 0.811 177.865 176.870 0.306 0.000 1.033 149 L CA -0.635 54.321 54.840 0.194 0.000 0.807 149 L CB 0.911 43.082 42.059 0.187 0.000 1.209 149 L HN 0.265 nan 8.230 nan 0.000 0.423 150 D N 2.697 123.240 120.400 0.238 0.000 2.450 150 D HA -0.002 4.638 4.640 -0.000 0.000 0.247 150 D C 1.167 177.561 176.300 0.157 0.000 1.162 150 D CA 0.177 54.313 54.000 0.227 0.000 0.879 150 D CB 1.511 42.398 40.800 0.145 0.000 1.163 150 D HN 0.552 nan 8.370 nan 0.000 0.472 151 L N 4.014 125.350 121.223 0.189 0.000 1.997 151 L HA -0.284 4.056 4.340 -0.000 0.000 0.216 151 L C 2.455 179.336 176.870 0.018 0.000 1.074 151 L CA 1.661 56.590 54.840 0.148 0.000 0.763 151 L CB -0.346 41.796 42.059 0.137 0.000 0.890 151 L HN 0.445 nan 8.230 nan 0.000 0.434 152 V N -4.351 115.565 119.914 0.004 0.000 2.392 152 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 152 V C 2.438 178.482 176.094 -0.082 0.000 1.059 152 V CA 2.075 64.344 62.300 -0.051 0.000 1.051 152 V CB -0.939 30.867 31.823 -0.028 0.000 0.658 152 V HN 0.320 nan 8.190 nan 0.000 0.455 153 S N 0.350 116.023 115.700 -0.046 0.000 2.368 153 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 153 S C 2.000 176.532 174.600 -0.112 0.000 1.029 153 S CA 1.509 59.674 58.200 -0.058 0.000 0.988 153 S CB -0.262 62.930 63.200 -0.013 0.000 0.838 153 S HN 0.494 nan 8.310 nan 0.000 0.462 154 V N 2.091 121.922 119.914 -0.139 0.000 2.332 154 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 154 V C 2.038 177.935 176.094 -0.328 0.000 1.055 154 V CA 1.613 63.762 62.300 -0.252 0.000 1.038 154 V CB -0.634 30.928 31.823 -0.434 0.000 0.651 154 V HN 0.462 nan 8.190 nan 0.000 0.450 155 I N -0.168 120.155 120.570 -0.412 0.000 2.252 155 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 155 I C 2.730 178.559 176.117 -0.480 0.000 1.102 155 I CA 1.691 62.534 61.300 -0.761 0.000 1.385 155 I CB -0.375 37.179 38.000 -0.743 0.000 1.064 155 I HN 0.356 nan 8.210 nan 0.000 0.414 156 S N 0.346 115.884 115.700 -0.270 0.000 2.348 156 S HA -0.202 4.268 4.470 -0.000 0.000 0.221 156 S C 2.083 176.608 174.600 -0.126 0.000 1.033 156 S CA 2.353 60.456 58.200 -0.161 0.000 1.010 156 S CB -0.370 62.765 63.200 -0.108 0.000 0.891 156 S HN 0.413 nan 8.310 nan 0.000 0.442 157 T N 2.401 116.882 114.554 -0.121 0.000 2.759 157 T HA -0.010 4.340 4.350 -0.000 0.000 0.269 157 T C 1.595 176.256 174.700 -0.064 0.000 1.042 157 T CA 1.564 63.616 62.100 -0.081 0.000 1.140 157 T CB -0.440 68.383 68.868 -0.075 0.000 0.864 157 T HN 0.459 nan 8.240 nan 0.000 0.455 158 I N 1.116 121.634 120.570 -0.088 0.000 3.176 158 I HA -0.029 4.141 4.170 -0.000 0.000 0.275 158 I C 0.904 177.035 176.117 0.023 0.000 1.298 158 I CA 0.104 61.398 61.300 -0.010 0.000 1.445 158 I CB -0.240 37.789 38.000 0.048 0.000 1.075 158 I HN 0.105 nan 8.210 nan 0.000 0.482 172 E N 2.313 122.528 120.200 0.024 0.000 2.349 172 E HA 0.391 4.741 4.350 -0.000 0.000 0.262 172 E C 0.864 177.477 176.600 0.021 0.000 1.088 172 E CA -0.308 56.108 56.400 0.026 0.000 0.899 172 E CB 0.589 30.314 29.700 0.040 0.000 1.044 172 E HN 0.618 nan 8.360 nan 0.000 0.420 173 L N 1.975 123.208 121.223 0.017 0.000 2.551 173 L HA 0.042 4.382 4.340 -0.000 0.000 0.228 173 L C 0.942 177.821 176.870 0.015 0.000 1.153 173 L CA 0.584 55.430 54.840 0.010 0.000 0.851 173 L CB 0.008 42.070 42.059 0.005 0.000 0.959 173 L HN 0.569 nan 8.230 nan 0.000 0.451 174 I N -1.761 118.828 120.570 0.032 0.000 3.904 174 I HA 0.089 4.259 4.170 -0.000 0.000 0.333 174 I C -0.016 176.153 176.117 0.086 0.000 1.361 174 I CA 0.115 61.445 61.300 0.051 0.000 1.116 174 I CB 0.026 38.060 38.000 0.056 0.000 1.028 174 I HN 0.022 nan 8.210 nan 0.000 0.398 175 S N 0.714 116.446 115.700 0.053 0.000 2.532 175 S HA 0.495 4.965 4.470 -0.000 0.000 0.299 175 S C -0.090 174.464 174.600 -0.076 0.000 1.105 175 S CA -0.814 57.391 58.200 0.010 0.000 1.018 175 S CB 2.482 65.721 63.200 0.065 0.000 1.021 175 S HN 0.144 nan 8.310 nan 0.000 0.483 176 E N 0.584 120.685 120.200 -0.165 0.000 4.050 176 E HA 0.237 4.587 4.350 -0.000 0.000 0.283 176 E C 0.226 176.721 176.600 -0.176 0.000 0.811 176 E CA -0.617 55.700 56.400 -0.137 0.000 1.609 176 E CB -0.094 29.546 29.700 -0.100 0.000 2.009 176 E HN 0.524 nan 8.360 nan 0.000 0.442 177 C N 2.638 121.848 119.300 -0.151 0.000 2.511 177 C HA 0.007 4.467 4.460 -0.000 0.000 0.300 177 C C 1.423 176.291 174.990 -0.204 0.000 1.393 177 C CA 0.065 58.999 59.018 -0.140 0.000 1.637 177 C CB -1.845 25.844 27.740 -0.084 0.000 1.637 177 C HN 0.411 nan 8.230 nan 0.000 0.595 178 D N 0.597 120.756 120.400 -0.402 0.000 2.144 178 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 178 D C 1.969 178.043 176.300 -0.376 0.000 0.984 178 D CA 0.860 54.485 54.000 -0.624 0.000 0.834 178 D CB -0.145 39.542 40.800 -1.856 0.000 0.955 178 D HN 0.432 nan 8.370 nan 0.000 0.465 179 L N 1.708 122.758 121.223 -0.288 0.000 1.990 179 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 179 L C 1.863 178.744 176.870 0.019 0.000 1.072 179 L CA 1.627 56.446 54.840 -0.036 0.000 0.755 179 L CB -0.597 41.441 42.059 -0.035 0.000 0.889 179 L HN -0.044 nan 8.230 nan 0.000 0.432 180 N N -0.306 118.382 118.700 -0.019 0.000 2.188 180 N HA -0.199 4.541 4.740 -0.000 0.000 0.184 180 N C 1.564 177.105 175.510 0.052 0.000 1.018 180 N CA 1.813 54.871 53.050 0.013 0.000 0.858 180 N CB -0.238 38.245 38.487 -0.007 0.000 0.989 180 N HN 0.603 nan 8.380 nan 0.000 0.426 181 N N -0.237 118.485 118.700 0.036 0.000 2.084 181 N HA -0.069 4.671 4.740 -0.000 0.000 0.190 181 N C 1.803 177.396 175.510 0.139 0.000 1.030 181 N CA 1.209 54.303 53.050 0.074 0.000 0.849 181 N CB -0.071 38.444 38.487 0.047 0.000 1.012 181 N HN 0.101 nan 8.380 nan 0.000 0.423 182 S N 1.011 116.819 115.700 0.181 0.000 2.356 182 S HA -0.010 4.460 4.470 -0.000 0.000 0.223 182 S C 2.007 176.765 174.600 0.263 0.000 1.032 182 S CA 0.753 59.103 58.200 0.250 0.000 1.005 182 S CB -0.261 63.146 63.200 0.345 0.000 0.867 182 S HN 0.217 nan 8.310 nan 0.000 0.449 183 L N 0.994 122.355 121.223 0.230 0.000 2.042 183 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 183 L C 2.328 179.392 176.870 0.323 0.000 1.076 183 L CA 1.003 55.989 54.840 0.243 0.000 0.749 183 L CB -0.826 41.278 42.059 0.076 0.000 0.893 183 L HN 0.213 nan 8.230 nan 0.000 0.432 184 V N -0.286 119.771 119.914 0.239 0.000 2.307 184 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 184 V C 2.114 178.366 176.094 0.264 0.000 1.045 184 V CA 1.943 64.388 62.300 0.242 0.000 1.024 184 V CB -0.502 31.410 31.823 0.148 0.000 0.651 184 V HN 0.387 nan 8.190 nan 0.000 0.449 185 D N 0.229 120.761 120.400 0.221 0.000 2.092 185 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 185 D C 2.029 178.469 176.300 0.233 0.000 0.994 185 D CA 1.574 55.693 54.000 0.199 0.000 0.828 185 D CB -0.320 40.580 40.800 0.166 0.000 0.963 185 D HN 0.387 nan 8.370 nan 0.000 0.450 186 I N -0.250 120.489 120.570 0.281 0.000 2.163 186 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 186 I C 2.103 178.382 176.117 0.271 0.000 1.085 186 I CA 0.848 62.312 61.300 0.273 0.000 1.347 186 I CB -0.235 37.973 38.000 0.347 0.000 1.044 186 I HN -0.061 nan 8.210 nan 0.000 0.408 187 F N 1.543 121.697 119.950 0.340 0.000 2.171 187 F HA -0.188 4.338 4.527 -0.000 0.000 0.300 187 F C 2.369 178.313 175.800 0.239 0.000 1.090 187 F CA 1.371 59.584 58.000 0.356 0.000 1.293 187 F CB -0.541 38.712 39.000 0.422 0.000 1.013 187 F HN 0.116 nan 8.300 nan 0.000 0.486 188 N N 0.269 119.189 118.700 0.368 0.000 2.166 188 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 188 N C 1.539 177.148 175.510 0.165 0.000 1.019 188 N CA 1.063 54.249 53.050 0.227 0.000 0.856 188 N CB -0.645 37.938 38.487 0.161 0.000 0.993 188 N HN 0.249 nan 8.380 nan 0.000 0.426 189 N N 1.039 119.822 118.700 0.138 0.000 2.149 189 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 189 N C 1.876 177.353 175.510 -0.056 0.000 1.019 189 N CA 0.533 53.618 53.050 0.058 0.000 0.857 189 N CB -0.352 38.188 38.487 0.087 0.000 0.997 189 N HN 0.296 nan 8.380 nan 0.000 0.426 190 L N 0.591 121.768 121.223 -0.077 0.000 2.056 190 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 190 L C 2.136 178.952 176.870 -0.090 0.000 1.078 190 L CA 0.752 55.407 54.840 -0.308 0.000 0.749 190 L CB -0.361 41.559 42.059 -0.231 0.000 0.901 190 L HN 0.066 nan 8.230 nan 0.000 0.433 191 I N -0.356 120.344 120.570 0.216 0.000 2.335 191 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 191 I C 2.541 178.722 176.117 0.106 0.000 1.129 191 I CA 1.323 62.783 61.300 0.268 0.000 1.402 191 I CB -0.166 38.008 38.000 0.291 0.000 1.069 191 I HN 0.327 nan 8.210 nan 0.000 0.424 192 E N 0.361 120.590 120.200 0.049 0.000 2.170 192 E HA -0.103 4.246 4.350 -0.000 0.000 0.191 192 E C 2.307 178.900 176.600 -0.013 0.000 0.981 192 E CA 0.556 56.971 56.400 0.024 0.000 0.830 192 E CB 0.145 29.861 29.700 0.027 0.000 0.775 192 E HN 0.424 nan 8.360 nan 0.000 0.470 193 M N 0.492 120.050 119.600 -0.071 0.000 2.254 193 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 193 M C 1.993 178.290 176.300 -0.004 0.000 1.066 193 M CA 0.982 56.234 55.300 -0.080 0.000 1.123 193 M CB -0.100 32.353 32.600 -0.245 0.000 1.388 193 M HN 0.019 nan 8.290 nan 0.000 0.425 194 N N 1.501 120.195 118.700 -0.010 0.000 2.051 194 N HA -0.177 4.562 4.740 -0.000 0.000 0.192 194 N C 1.491 176.985 175.510 -0.027 0.000 1.049 194 N CA 1.505 54.529 53.050 -0.044 0.000 0.845 194 N CB -0.155 38.174 38.487 -0.264 0.000 1.031 194 N HN 0.316 nan 8.380 nan 0.000 0.425 195 R N -0.650 119.856 120.500 0.010 0.000 2.366 195 R HA 0.033 4.372 4.340 -0.000 0.000 0.201 195 R C -0.607 175.698 176.300 0.009 0.000 1.057 195 R CA 0.440 56.553 56.100 0.021 0.000 1.086 195 R CB -0.680 29.647 30.300 0.046 0.000 0.914 195 R HN 0.186 nan 8.270 nan 0.000 0.476 196 D N 1.447 121.847 120.400 0.001 0.000 2.428 196 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 196 D C 0.303 176.599 176.300 -0.007 0.000 1.123 196 D CA -0.406 53.594 54.000 -0.000 0.000 0.869 196 D CB 1.055 41.855 40.800 0.000 0.000 1.032 196 D HN 0.149 nan 8.370 nan 0.000 0.506 197 E N 2.514 122.710 120.200 -0.007 0.000 2.136 197 E HA -0.297 4.052 4.350 -0.000 0.000 0.202 197 E C 1.358 177.950 176.600 -0.013 0.000 1.019 197 E CA 1.516 57.909 56.400 -0.012 0.000 0.819 197 E CB 0.243 29.938 29.700 -0.009 0.000 0.739 197 E HN 0.542 nan 8.360 nan 0.000 0.458 198 K N 0.629 121.025 120.400 -0.007 0.000 2.009 198 K HA -0.096 4.224 4.320 -0.000 0.000 0.210 198 K C 1.268 177.867 176.600 -0.002 0.000 1.049 198 K CA 0.513 56.798 56.287 -0.003 0.000 0.929 198 K CB -0.276 32.225 32.500 0.002 0.000 0.714 198 K HN 0.036 nan 8.250 nan 0.000 0.440 199 N N 1.408 120.110 118.700 0.002 0.000 2.483 199 N HA -0.027 4.713 4.740 -0.000 0.000 0.264 199 N C 0.423 175.937 175.510 0.006 0.000 1.197 199 N CA 0.324 53.383 53.050 0.014 0.000 0.927 199 N CB 0.779 39.276 38.487 0.016 0.000 1.065 199 N HN 0.082 nan 8.380 nan 0.000 0.461 200 R N 2.195 122.704 120.500 0.014 0.000 2.237 200 R HA -0.044 4.296 4.340 -0.000 0.000 0.219 200 R C 0.378 176.641 176.300 -0.062 0.000 1.080 200 R CA 0.392 56.475 56.100 -0.028 0.000 0.995 200 R CB -0.068 30.214 30.300 -0.029 0.000 0.875 200 R HN 0.471 nan 8.270 nan 0.000 0.462 201 F N 2.372 122.233 119.950 -0.149 0.000 2.541 201 F HA 0.081 4.608 4.527 -0.001 0.000 0.378 201 F C -0.163 175.488 175.800 -0.249 0.000 1.068 201 F CA 0.400 58.274 58.000 -0.211 0.000 1.199 201 F CB 0.359 39.223 39.000 -0.226 0.000 1.091 201 F HN -0.300 nan 8.300 nan 0.000 0.555 202 K N 7.083 126.874 120.400 -1.015 0.000 2.507 202 K HA 0.184 4.503 4.320 -0.000 0.000 0.251 202 K C 0.515 176.522 176.600 -0.989 0.000 0.943 202 K CA -0.682 55.120 56.287 -0.808 0.000 0.794 202 K CB 1.467 33.718 32.500 -0.415 0.000 1.188 202 K HN 0.629 nan 8.250 nan 0.000 0.428 203 F N 0.595 120.184 119.950 -0.602 0.000 2.085 203 F HA -0.345 4.182 4.527 -0.000 0.000 0.299 203 F C 2.296 177.816 175.800 -0.468 0.000 1.096 203 F CA 1.221 59.057 58.000 -0.273 0.000 1.227 203 F CB -0.082 39.019 39.000 0.169 0.000 0.983 203 F HN 0.382 nan 8.300 nan 0.000 0.482 204 V N 0.340 119.950 119.914 -0.508 0.000 2.688 204 V HA -0.280 3.840 4.120 -0.000 0.000 0.256 204 V C 1.978 177.661 176.094 -0.685 0.000 1.084 204 V CA 1.895 63.526 62.300 -1.115 0.000 1.103 204 V CB -0.404 31.002 31.823 -0.695 0.000 0.688 204 V HN 0.303 nan 8.190 nan 0.000 0.480 205 K N -0.463 119.654 120.400 -0.471 0.000 2.366 205 K HA 0.098 4.418 4.320 -0.000 0.000 0.198 205 K C 0.599 177.029 176.600 -0.283 0.000 1.044 205 K CA 0.058 56.139 56.287 -0.343 0.000 0.973 205 K CB -0.071 32.233 32.500 -0.328 0.000 0.767 205 K HN 0.412 nan 8.250 nan 0.000 0.475 206 L N 1.655 122.700 121.223 -0.296 0.000 2.525 206 L HA -0.028 4.312 4.340 -0.000 0.000 0.278 206 L C 1.534 178.273 176.870 -0.218 0.000 1.218 206 L CA -0.067 54.603 54.840 -0.282 0.000 0.878 206 L CB 0.289 42.140 42.059 -0.347 0.000 1.127 206 L HN 0.069 nan 8.230 nan 0.000 0.492 207 I N 1.490 121.956 120.570 -0.174 0.000 2.454 207 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 207 I C 1.571 177.722 176.117 0.057 0.000 1.156 207 I CA 1.154 62.441 61.300 -0.021 0.000 1.433 207 I CB -0.306 37.726 38.000 0.053 0.000 1.082 207 I HN 0.789 nan 8.210 nan 0.000 0.432 208 H N -2.342 116.822 119.070 0.157 0.000 2.567 208 H HA 0.124 4.680 4.556 -0.000 0.000 0.294 208 H C 0.201 175.652 175.328 0.205 0.000 1.050 208 H CA -0.771 55.375 56.048 0.164 0.000 1.168 208 H CB -1.023 28.837 29.762 0.164 0.000 1.422 208 H HN 0.134 nan 8.280 nan 0.000 0.562 209 Y N 2.166 122.461 120.300 -0.008 0.000 2.881 209 Y HA 0.041 4.591 4.550 -0.000 0.000 0.335 209 Y C -0.302 175.646 175.900 0.079 0.000 1.263 209 Y CA 0.240 58.362 58.100 0.036 0.000 1.572 209 Y CB -0.035 38.426 38.460 0.002 0.000 1.237 209 Y HN 0.470 nan 8.280 nan 0.000 0.568 210 D N 4.346 124.541 120.400 -0.343 0.000 2.934 210 D HA 0.267 4.907 4.640 -0.000 0.000 0.230 210 D C 0.929 177.045 176.300 -0.307 0.000 1.204 210 D CA -0.453 53.435 54.000 -0.187 0.000 0.873 210 D CB 1.175 41.965 40.800 -0.018 0.000 1.645 210 D HN 0.481 nan 8.370 nan 0.000 0.502 211 I N 0.882 121.341 120.570 -0.186 0.000 2.113 211 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 211 I C 1.560 177.616 176.117 -0.101 0.000 1.064 211 I CA 1.302 62.520 61.300 -0.137 0.000 1.320 211 I CB -0.302 37.656 38.000 -0.070 0.000 1.028 211 I HN 0.342 nan 8.210 nan 0.000 0.406 212 E N 1.026 121.188 120.200 -0.063 0.000 2.110 212 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 212 E C 2.218 178.817 176.600 -0.002 0.000 0.988 212 E CA 0.920 57.303 56.400 -0.029 0.000 0.804 212 E CB -0.252 29.433 29.700 -0.026 0.000 0.745 212 E HN 0.456 nan 8.360 nan 0.000 0.458 213 L N 0.611 121.825 121.223 -0.015 0.000 2.072 213 L HA -0.150 4.189 4.340 -0.000 0.000 0.205 213 L C 2.154 179.006 176.870 -0.030 0.000 1.079 213 L CA 1.545 56.416 54.840 0.051 0.000 0.752 213 L CB -0.251 41.864 42.059 0.093 0.000 0.906 213 L HN 0.102 nan 8.230 nan 0.000 0.436 214 K N 0.304 120.609 120.400 -0.159 0.000 2.001 214 K HA -0.272 4.048 4.320 -0.000 0.000 0.214 214 K C 2.143 178.697 176.600 -0.076 0.000 1.050 214 K CA 2.107 58.303 56.287 -0.151 0.000 0.934 214 K CB -0.015 32.347 32.500 -0.230 0.000 0.718 214 K HN 0.175 nan 8.250 nan 0.000 0.443 215 K N -0.306 120.065 120.400 -0.049 0.000 2.001 215 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 215 K C 2.002 178.595 176.600 -0.012 0.000 1.050 215 K CA 2.030 58.305 56.287 -0.021 0.000 0.934 215 K CB -0.409 32.088 32.500 -0.004 0.000 0.718 215 K HN 0.157 nan 8.250 nan 0.000 0.443 216 F N 1.242 121.108 119.950 -0.140 0.000 2.120 216 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 216 F C 1.789 177.465 175.800 -0.207 0.000 1.095 216 F CA 1.283 59.173 58.000 -0.184 0.000 1.249 216 F CB -0.424 38.431 39.000 -0.242 0.000 0.995 216 F HN -0.218 nan 8.300 nan 0.000 0.480 217 V N 0.374 120.026 119.914 -0.437 0.000 2.270 217 V HA -0.297 3.822 4.120 -0.000 0.000 0.245 217 V C 2.387 178.320 176.094 -0.269 0.000 1.043 217 V CA 2.240 64.248 62.300 -0.487 0.000 1.014 217 V CB -0.834 30.741 31.823 -0.413 0.000 0.645 217 V HN 0.360 nan 8.190 nan 0.000 0.447 218 Q N -0.241 119.473 119.800 -0.143 0.000 1.948 218 Q HA -0.187 4.153 4.340 -0.000 0.000 0.205 218 Q C 1.686 177.623 176.000 -0.104 0.000 0.992 218 Q CA 2.091 57.852 55.803 -0.071 0.000 0.849 218 Q CB -0.236 28.482 28.738 -0.034 0.000 0.918 218 Q HN 0.639 nan 8.270 nan 0.000 0.421 219 D N -0.195 120.138 120.400 -0.111 0.000 1.536 219 D HA -0.119 4.521 4.640 -0.000 0.000 0.316 219 D C 1.585 177.810 176.300 -0.125 0.000 1.120 219 D CA 0.320 54.269 54.000 -0.085 0.000 0.929 219 D CB -0.540 40.232 40.800 -0.047 0.000 1.553 219 D HN 0.156 nan 8.370 nan 0.000 0.511 220 Q N -0.510 119.223 119.800 -0.111 0.000 2.078 220 Q HA -0.317 4.023 4.340 -0.000 0.000 0.222 220 Q C 2.018 177.919 176.000 -0.166 0.000 1.073 220 Q CA 2.156 57.891 55.803 -0.113 0.000 0.926 220 Q CB -0.289 28.400 28.738 -0.081 0.000 1.054 220 Q HN 0.292 nan 8.270 nan 0.000 0.450 221 Q N 0.353 119.957 119.800 -0.327 0.000 1.975 221 Q HA -0.134 4.206 4.340 -0.000 0.000 0.205 221 Q C 1.975 177.894 176.000 -0.135 0.000 0.990 221 Q CA 1.620 57.252 55.803 -0.285 0.000 0.845 221 Q CB -0.459 27.970 28.738 -0.515 0.000 0.913 221 Q HN 0.325 nan 8.270 nan 0.000 0.420 222 K N -0.068 120.260 120.400 -0.120 0.000 2.074 222 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 222 K C 2.115 178.700 176.600 -0.025 0.000 1.048 222 K CA 1.500 57.765 56.287 -0.036 0.000 0.926 222 K CB -0.180 32.312 32.500 -0.013 0.000 0.713 222 K HN 0.025 nan 8.250 nan 0.000 0.444 223 V N 1.857 121.747 119.914 -0.040 0.000 2.407 223 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 223 V C 1.675 177.758 176.094 -0.018 0.000 1.055 223 V CA 1.209 63.494 62.300 -0.024 0.000 1.049 223 V CB -0.437 31.369 31.823 -0.027 0.000 0.662 223 V HN 0.197 nan 8.190 nan 0.000 0.455 224 L N 0.000 121.207 121.223 -0.027 0.000 2.949 224 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 224 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 224 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502