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 3omw_1_C DATA FIRST_RESID 6 DATA SEQUENCE KLAVAVVCSS NMNRSMEAHN FLAKKGFNVR SYGTGERVKL PGMAFDKPNV DATA SEQUENCE YEFGTKYEDI YRDLESKDKE FYTQNGLLHM LDRNRRIKKC PERFQDTKEQ DATA SEQUENCE FDIIVTVEER VYDLVVMHME SMESVDNRPV HVLNVDVVDN AEDALMGAFV DATA SEQUENCE ITDMINMMAK STDLDNDIDE LIQEFEERRK RVILHSVLFY 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.650 176.600 0.084 0.000 0.988 6 K CA 0.000 56.312 56.287 0.042 0.000 0.838 6 K CB 0.000 32.512 32.500 0.020 0.000 1.064 7 L N -1.027 120.273 121.223 0.128 0.000 2.344 7 L HA 0.899 5.230 4.340 -0.016 0.000 0.272 7 L C 0.056 177.036 176.870 0.183 0.000 1.035 7 L CA -0.798 54.130 54.840 0.146 0.000 0.807 7 L CB 1.742 43.887 42.059 0.144 0.000 1.237 7 L HN 0.657 nan 8.230 nan 0.000 0.442 8 A N 2.909 125.851 122.820 0.202 0.000 2.269 8 A HA 0.649 4.959 4.320 -0.016 0.000 0.302 8 A C -0.301 177.479 177.584 0.327 0.000 1.266 8 A CA -0.450 51.757 52.037 0.283 0.000 0.894 8 A CB 0.612 19.790 19.000 0.296 0.000 1.147 8 A HN 0.547 nan 8.150 nan 0.000 0.537 9 V N 1.616 121.666 119.914 0.225 0.000 2.581 9 V HA 0.785 4.895 4.120 -0.016 0.000 0.303 9 V C 0.374 176.364 176.094 -0.174 0.000 1.041 9 V CA -0.209 62.116 62.300 0.042 0.000 0.907 9 V CB 1.668 33.464 31.823 -0.045 0.000 0.994 9 V HN 1.172 nan 8.190 nan 0.000 0.442 10 A N 3.777 126.357 122.820 -0.401 0.000 2.359 10 A HA 0.835 5.146 4.320 -0.016 0.000 0.303 10 A C -1.075 176.328 177.584 -0.301 0.000 1.066 10 A CA -0.498 51.182 52.037 -0.595 0.000 0.730 10 A CB 1.684 19.880 19.000 -1.340 0.000 1.211 10 A HN 0.618 nan 8.150 nan 0.000 0.439 11 V N 2.507 122.293 119.914 -0.212 0.000 2.483 11 V HA 0.623 4.734 4.120 -0.016 0.000 0.295 11 V C -0.312 175.744 176.094 -0.062 0.000 1.035 11 V CA -0.431 61.793 62.300 -0.127 0.000 0.896 11 V CB 1.540 33.303 31.823 -0.099 0.000 0.986 11 V HN 0.684 nan 8.190 nan 0.000 0.447 12 V N 3.880 123.757 119.914 -0.061 0.000 2.709 12 V HA 0.607 4.718 4.120 -0.016 0.000 0.308 12 V C 0.049 176.142 176.094 -0.002 0.000 1.062 12 V CA -0.416 61.869 62.300 -0.025 0.000 0.901 12 V CB 1.800 33.521 31.823 -0.170 0.000 1.003 12 V HN 1.207 nan 8.190 nan 0.000 0.425 13 C N 1.783 121.115 119.300 0.055 0.000 3.704 13 C HA 0.726 5.176 4.460 -0.016 0.000 0.338 13 C C 1.963 177.013 174.990 0.099 0.000 3.585 13 C CA 0.411 59.466 59.018 0.062 0.000 1.633 13 C CB 1.063 28.842 27.740 0.064 0.000 4.025 13 C HN 0.749 nan 8.230 nan 0.000 0.531 14 S N 0.265 116.033 115.700 0.114 0.000 2.339 14 S HA 0.010 4.470 4.470 -0.016 0.000 0.213 14 S C 1.745 176.496 174.600 0.251 0.000 1.033 14 S CA 1.727 60.019 58.200 0.152 0.000 0.950 14 S CB -0.603 62.669 63.200 0.120 0.000 0.893 14 S HN 0.800 nan 8.310 nan 0.000 0.492 15 S N 1.616 117.435 115.700 0.198 0.000 2.548 15 S HA 0.205 4.665 4.470 -0.016 0.000 0.215 15 S C 0.549 175.247 174.600 0.163 0.000 0.976 15 S CA 0.302 58.610 58.200 0.180 0.000 0.908 15 S CB -0.288 62.963 63.200 0.085 0.000 0.781 15 S HN 0.698 nan 8.310 nan 0.000 0.519 16 N N 0.349 119.172 118.700 0.206 0.000 2.740 16 N HA -0.173 4.557 4.740 -0.016 0.000 0.248 16 N C 0.369 175.968 175.510 0.148 0.000 1.062 16 N CA 0.568 53.734 53.050 0.194 0.000 0.704 16 N CB -1.065 37.596 38.487 0.289 0.000 0.968 16 N HN 0.250 nan 8.380 nan 0.000 0.547 17 M N -1.322 118.334 119.600 0.093 0.000 2.627 17 M HA 0.209 4.680 4.480 -0.016 0.000 0.236 17 M C 1.626 177.917 176.300 -0.014 0.000 1.483 17 M CA 0.651 55.981 55.300 0.050 0.000 1.139 17 M CB -0.552 32.072 32.600 0.041 0.000 1.399 17 M HN 0.474 nan 8.290 nan 0.000 0.549 18 N N -0.231 118.473 118.700 0.007 0.000 3.039 18 N HA 0.057 4.787 4.740 -0.016 0.000 0.231 18 N C 1.655 177.165 175.510 0.000 0.000 1.053 18 N CA -0.102 52.942 53.050 -0.010 0.000 1.191 18 N CB 0.845 39.333 38.487 0.001 0.000 1.597 18 N HN 0.018 nan 8.380 nan 0.000 0.585 19 R N 0.946 121.454 120.500 0.013 0.000 2.080 19 R HA -0.093 4.237 4.340 -0.016 0.000 0.236 19 R C 2.517 178.825 176.300 0.013 0.000 1.137 19 R CA 2.214 58.319 56.100 0.009 0.000 0.943 19 R CB -0.447 29.860 30.300 0.012 0.000 0.846 19 R HN 0.391 nan 8.270 nan 0.000 0.431 20 S N 0.385 116.105 115.700 0.032 0.000 2.383 20 S HA -0.092 4.369 4.470 -0.016 0.000 0.227 20 S C 2.000 176.644 174.600 0.074 0.000 1.026 20 S CA 0.982 59.209 58.200 0.045 0.000 0.981 20 S CB -0.060 63.180 63.200 0.066 0.000 0.818 20 S HN 0.098 nan 8.310 nan 0.000 0.472 21 M N 1.257 120.890 119.600 0.054 0.000 2.254 21 M HA 0.162 4.633 4.480 -0.016 0.000 0.265 21 M C 2.245 178.568 176.300 0.038 0.000 1.066 21 M CA 1.253 56.573 55.300 0.032 0.000 1.123 21 M CB -1.326 31.238 32.600 -0.060 0.000 1.388 21 M HN 0.361 nan 8.290 nan 0.000 0.425 22 E N 0.704 120.917 120.200 0.022 0.000 2.077 22 E HA -0.063 4.277 4.350 -0.016 0.000 0.193 22 E C 1.897 178.539 176.600 0.070 0.000 0.989 22 E CA 1.814 58.233 56.400 0.032 0.000 0.800 22 E CB -0.082 29.611 29.700 -0.012 0.000 0.746 22 E HN 0.392 nan 8.360 nan 0.000 0.452 23 A N -0.380 122.463 122.820 0.039 0.000 2.021 23 A HA -0.093 4.217 4.320 -0.016 0.000 0.216 23 A C 2.100 179.742 177.584 0.098 0.000 1.163 23 A CA 1.125 53.180 52.037 0.029 0.000 0.676 23 A CB -0.718 18.260 19.000 -0.036 0.000 0.818 23 A HN 0.386 nan 8.150 nan 0.000 0.453 24 H N 1.071 120.143 119.070 0.004 0.000 2.319 24 H HA -0.140 4.406 4.556 -0.016 0.000 0.299 24 H C 1.940 177.284 175.328 0.026 0.000 1.092 24 H CA 1.787 57.836 56.048 0.000 0.000 1.302 24 H CB -0.354 29.397 29.762 -0.019 0.000 1.373 24 H HN 0.649 nan 8.280 nan 0.000 0.497 25 N N -0.758 118.095 118.700 0.255 0.000 2.166 25 N HA -0.156 4.575 4.740 -0.016 0.000 0.186 25 N C 1.844 177.406 175.510 0.088 0.000 1.019 25 N CA 0.793 53.927 53.050 0.140 0.000 0.856 25 N CB -0.150 38.379 38.487 0.071 0.000 0.993 25 N HN 0.163 nan 8.380 nan 0.000 0.426 26 F N 1.469 121.410 119.950 -0.016 0.000 2.128 26 F HA 0.042 4.562 4.527 -0.012 0.000 0.295 26 F C 2.321 178.122 175.800 0.002 0.000 1.100 26 F CA 0.728 58.693 58.000 -0.058 0.000 1.260 26 F CB -0.340 38.562 39.000 -0.163 0.000 1.009 26 F HN -0.025 nan 8.300 nan 0.000 0.476 27 L N -0.591 120.735 121.223 0.172 0.000 1.989 27 L HA -0.287 4.044 4.340 -0.016 0.000 0.211 27 L C 2.746 179.758 176.870 0.236 0.000 1.071 27 L CA 1.339 56.259 54.840 0.134 0.000 0.749 27 L CB -1.215 40.822 42.059 -0.037 0.000 0.890 27 L HN 0.157 nan 8.230 nan 0.000 0.431 28 A N 0.138 123.045 122.820 0.144 0.000 1.884 28 A HA -0.289 4.022 4.320 -0.016 0.000 0.219 28 A C 2.317 179.944 177.584 0.073 0.000 1.197 28 A CA 2.200 54.312 52.037 0.125 0.000 0.637 28 A CB -0.557 18.530 19.000 0.146 0.000 0.827 28 A HN 0.350 nan 8.150 nan 0.000 0.450 29 K N -0.665 119.737 120.400 0.003 0.000 2.113 29 K HA -0.134 4.176 4.320 -0.016 0.000 0.208 29 K C 1.156 177.744 176.600 -0.021 0.000 1.047 29 K CA 1.351 57.595 56.287 -0.073 0.000 0.928 29 K CB -0.083 32.269 32.500 -0.247 0.000 0.716 29 K HN 0.192 nan 8.250 nan 0.000 0.446 30 K N -0.330 120.122 120.400 0.086 0.000 2.522 30 K HA 0.052 4.362 4.320 -0.016 0.000 0.194 30 K C 0.818 177.390 176.600 -0.048 0.000 1.026 30 K CA 0.622 56.993 56.287 0.141 0.000 1.119 30 K CB 0.374 33.126 32.500 0.419 0.000 0.856 30 K HN 0.413 nan 8.250 nan 0.000 0.513 31 G N 1.064 109.836 108.800 -0.047 0.000 2.136 31 G HA2 -0.264 3.687 3.960 -0.016 0.000 0.242 31 G HA3 -0.264 3.687 3.960 -0.016 0.000 0.242 31 G C -0.088 174.664 174.900 -0.246 0.000 0.989 31 G CA -0.287 44.712 45.100 -0.168 0.000 0.682 31 G HN 0.224 nan 8.290 nan 0.000 0.522 32 F N -0.017 119.935 119.950 0.002 0.000 2.380 32 F HA 0.559 5.077 4.527 -0.014 0.000 0.321 32 F C 0.869 176.672 175.800 0.006 0.000 1.103 32 F CA -0.949 57.053 58.000 0.004 0.000 1.067 32 F CB 0.818 39.815 39.000 -0.004 0.000 1.265 32 F HN 0.004 nan 8.300 nan 0.000 0.517 33 N N 1.672 120.513 118.700 0.236 0.000 2.868 33 N HA 0.196 4.926 4.740 -0.016 0.000 0.252 33 N C -1.440 174.151 175.510 0.135 0.000 1.130 33 N CA -0.029 53.114 53.050 0.156 0.000 1.026 33 N CB 0.278 38.854 38.487 0.149 0.000 1.335 33 N HN 0.431 nan 8.380 nan 0.000 0.516 34 V N 3.742 123.680 119.914 0.040 0.000 2.513 34 V HA 0.660 4.771 4.120 -0.016 0.000 0.299 34 V C -0.683 175.254 176.094 -0.261 0.000 1.035 34 V CA -0.668 61.545 62.300 -0.144 0.000 0.889 34 V CB 1.065 32.708 31.823 -0.300 0.000 0.988 34 V HN 0.517 nan 8.190 nan 0.000 0.440 35 R N 4.189 124.557 120.500 -0.220 0.000 2.854 35 R HA 0.816 5.146 4.340 -0.016 0.000 0.271 35 R C -1.047 175.045 176.300 -0.348 0.000 0.994 35 R CA -0.574 55.425 56.100 -0.169 0.000 0.945 35 R CB 2.202 32.617 30.300 0.191 0.000 1.194 35 R HN 0.843 nan 8.270 nan 0.000 0.476 36 S N 0.465 115.940 115.700 -0.376 0.000 2.549 36 S HA 0.722 5.183 4.470 -0.016 0.000 0.280 36 S C -1.346 172.938 174.600 -0.527 0.000 1.109 36 S CA -0.714 57.334 58.200 -0.253 0.000 0.905 36 S CB 1.319 64.618 63.200 0.166 0.000 1.081 36 S HN 0.564 nan 8.310 nan 0.000 0.477 37 Y N -0.297 120.101 120.300 0.164 0.000 2.689 37 Y HA 0.789 5.329 4.550 -0.017 0.000 0.333 37 Y C 0.630 176.653 175.900 0.205 0.000 1.190 37 Y CA -0.702 57.529 58.100 0.219 0.000 1.063 37 Y CB 1.630 40.259 38.460 0.282 0.000 1.294 37 Y HN 1.087 nan 8.280 nan 0.000 0.466 38 G N -0.874 108.196 108.800 0.450 0.000 2.568 38 G HA2 0.509 4.459 3.960 -0.016 0.000 0.313 38 G HA3 0.509 4.459 3.960 -0.016 0.000 0.313 38 G C -0.027 174.962 174.900 0.149 0.000 1.227 38 G CA -0.289 45.035 45.100 0.374 0.000 0.979 38 G HN 0.709 nan 8.290 nan 0.000 0.486 39 T N -2.587 112.038 114.554 0.118 0.000 2.959 39 T HA 0.327 4.667 4.350 -0.016 0.000 0.254 39 T C 1.301 176.007 174.700 0.010 0.000 1.003 39 T CA 0.640 62.755 62.100 0.023 0.000 0.950 39 T CB 0.216 69.100 68.868 0.028 0.000 1.090 39 T HN 0.853 nan 8.240 nan 0.000 0.503 40 G N 1.203 110.080 108.800 0.127 0.000 2.699 40 G HA2 0.260 4.210 3.960 -0.016 0.000 0.246 40 G HA3 0.260 4.210 3.960 -0.016 0.000 0.246 40 G C 0.730 175.711 174.900 0.135 0.000 1.219 40 G CA -0.404 44.797 45.100 0.168 0.000 0.866 40 G HN 0.124 nan 8.290 nan 0.000 0.572 41 E N 0.259 120.541 120.200 0.138 0.000 2.110 41 E HA -0.045 4.296 4.350 -0.016 0.000 0.193 41 E C 1.139 177.899 176.600 0.265 0.000 0.988 41 E CA 1.075 57.547 56.400 0.120 0.000 0.804 41 E CB 0.131 29.887 29.700 0.093 0.000 0.745 41 E HN 0.396 nan 8.360 nan 0.000 0.458 42 R N -1.796 118.931 120.500 0.378 0.000 2.810 42 R HA 0.385 4.716 4.340 -0.016 0.000 0.266 42 R C -1.189 175.271 176.300 0.267 0.000 1.061 42 R CA -0.660 55.695 56.100 0.425 0.000 0.943 42 R CB 1.667 32.081 30.300 0.192 0.000 1.237 42 R HN -0.227 nan 8.270 nan 0.000 0.459 43 V N 2.212 122.059 119.914 -0.113 0.000 2.385 43 V HA 0.337 4.447 4.120 -0.016 0.000 0.269 43 V C -0.591 175.542 176.094 0.066 0.000 1.043 43 V CA -0.382 61.812 62.300 -0.176 0.000 0.906 43 V CB 0.618 32.223 31.823 -0.363 0.000 0.995 43 V HN 0.648 nan 8.190 nan 0.000 0.467 44 K N 4.867 125.320 120.400 0.088 0.000 2.413 44 K HA 0.795 5.106 4.320 -0.016 0.000 0.257 44 K C -1.658 175.017 176.600 0.125 0.000 0.946 44 K CA -0.803 55.553 56.287 0.116 0.000 0.823 44 K CB 1.845 34.398 32.500 0.088 0.000 1.109 44 K HN 0.334 nan 8.250 nan 0.000 0.427 45 L N 4.385 125.710 121.223 0.169 0.000 2.333 45 L HA 0.506 4.836 4.340 -0.016 0.000 0.280 45 L C -2.311 174.669 176.870 0.182 0.000 1.004 45 L CA -1.914 53.024 54.840 0.164 0.000 0.820 45 L CB 1.596 43.756 42.059 0.168 0.000 1.247 45 L HN 0.677 nan 8.230 nan 0.000 0.416 46 P HA 0.355 nan 4.420 nan 0.000 0.275 46 P C -0.483 176.968 177.300 0.253 0.000 1.228 46 P CA -0.340 62.858 63.100 0.162 0.000 0.786 46 P CB 1.456 33.227 31.700 0.117 0.000 0.927 47 G N 2.753 111.670 108.800 0.196 0.000 2.575 47 G HA2 0.504 4.455 3.960 -0.016 0.000 0.279 47 G HA3 0.504 4.455 3.960 -0.016 0.000 0.279 47 G C -0.775 174.074 174.900 -0.085 0.000 1.460 47 G CA -0.711 44.473 45.100 0.141 0.000 1.214 47 G HN 0.478 nan 8.290 nan 0.000 0.582 48 M N 0.275 119.847 119.600 -0.045 0.000 4.046 48 M HA -0.199 4.272 4.480 -0.016 0.000 0.157 48 M C 1.165 177.431 176.300 -0.056 0.000 1.532 48 M CA 0.830 56.085 55.300 -0.075 0.000 1.097 48 M CB -0.190 32.246 32.600 -0.274 0.000 1.346 48 M HN 1.153 nan 8.290 nan 0.000 0.191 49 A N 3.030 125.770 122.820 -0.133 0.000 2.259 49 A HA 0.259 4.570 4.320 -0.016 0.000 0.208 49 A C 0.755 178.199 177.584 -0.234 0.000 1.201 49 A CA 0.662 52.574 52.037 -0.208 0.000 0.824 49 A CB -0.317 18.501 19.000 -0.304 0.000 0.838 49 A HN 0.711 nan 8.150 nan 0.000 0.485 50 F N -0.664 119.293 119.950 0.010 0.000 2.767 50 F HA 0.269 4.786 4.527 -0.016 0.000 0.323 50 F C -0.458 175.339 175.800 -0.004 0.000 1.091 50 F CA -1.253 56.750 58.000 0.004 0.000 1.192 50 F CB 0.265 39.267 39.000 0.002 0.000 1.056 50 F HN 0.020 nan 8.300 nan 0.000 0.571 51 D N 0.563 121.048 120.400 0.141 0.000 2.163 51 D HA 0.238 4.869 4.640 -0.016 0.000 0.248 51 D C -0.216 176.114 176.300 0.049 0.000 1.035 51 D CA -0.469 53.573 54.000 0.071 0.000 0.872 51 D CB 1.080 41.892 40.800 0.020 0.000 1.183 51 D HN -0.093 nan 8.370 nan 0.000 0.445 52 K N 2.818 123.239 120.400 0.035 0.000 2.511 52 K HA 0.039 4.349 4.320 -0.016 0.000 0.277 52 K C -1.919 174.693 176.600 0.020 0.000 1.025 52 K CA -0.554 55.747 56.287 0.024 0.000 1.112 52 K CB -0.322 32.180 32.500 0.004 0.000 0.859 52 K HN 0.311 nan 8.250 nan 0.000 0.485 53 P HA -0.027 nan 4.420 nan 0.000 0.271 53 P C -0.985 176.320 177.300 0.007 0.000 1.233 53 P CA -0.255 62.871 63.100 0.044 0.000 0.789 53 P CB 0.433 32.165 31.700 0.053 0.000 0.951 54 N N -0.155 118.567 118.700 0.036 0.000 2.401 54 N HA 0.266 4.997 4.740 -0.016 0.000 0.255 54 N C -0.494 174.929 175.510 -0.145 0.000 1.110 54 N CA -0.416 52.599 53.050 -0.058 0.000 0.949 54 N CB 0.427 38.992 38.487 0.130 0.000 1.110 54 N HN 0.119 nan 8.380 nan 0.000 0.490 55 V N 3.201 122.881 119.914 -0.391 0.000 2.547 55 V HA 0.461 4.571 4.120 -0.016 0.000 0.299 55 V C -0.780 174.936 176.094 -0.630 0.000 1.040 55 V CA -0.478 61.645 62.300 -0.295 0.000 0.913 55 V CB 0.534 32.269 31.823 -0.148 0.000 0.992 55 V HN 0.541 nan 8.190 nan 0.000 0.449 56 Y N 0.991 121.263 120.300 -0.046 0.000 2.513 56 Y HA 0.433 4.973 4.550 -0.016 0.000 0.340 56 Y C 0.078 175.935 175.900 -0.072 0.000 1.055 56 Y CA -1.101 56.960 58.100 -0.065 0.000 1.020 56 Y CB 1.379 39.782 38.460 -0.097 0.000 1.301 56 Y HN 0.464 nan 8.280 nan 0.000 0.453 57 E N 2.080 122.347 120.200 0.112 0.000 2.344 57 E HA 0.108 4.448 4.350 -0.016 0.000 0.270 57 E C -0.766 175.886 176.600 0.087 0.000 1.021 57 E CA -0.202 56.264 56.400 0.111 0.000 0.887 57 E CB 0.514 30.272 29.700 0.096 0.000 0.997 57 E HN 0.466 nan 8.360 nan 0.000 0.429 58 F N 1.009 120.989 119.950 0.049 0.000 2.623 58 F HA 0.060 4.577 4.527 -0.017 0.000 0.383 58 F C 1.778 177.581 175.800 0.005 0.000 1.077 58 F CA 2.154 60.171 58.000 0.029 0.000 1.268 58 F CB 0.384 39.410 39.000 0.043 0.000 1.053 58 F HN 0.707 nan 8.300 nan 0.000 0.571 59 G N 1.755 110.603 108.800 0.079 0.000 2.218 59 G HA2 -0.242 3.709 3.960 -0.016 0.000 0.216 59 G HA3 -0.242 3.709 3.960 -0.016 0.000 0.216 59 G C 0.318 175.187 174.900 -0.053 0.000 0.994 59 G CA -0.168 44.947 45.100 0.024 0.000 0.637 59 G HN 0.677 nan 8.290 nan 0.000 0.505 60 T N 3.325 117.832 114.554 -0.078 0.000 2.829 60 T HA 0.358 4.699 4.350 -0.016 0.000 0.293 60 T C 0.800 175.381 174.700 -0.199 0.000 0.970 60 T CA 0.358 62.400 62.100 -0.096 0.000 1.168 60 T CB 0.582 69.416 68.868 -0.057 0.000 0.911 60 T HN 0.408 nan 8.240 nan 0.000 0.535 61 K N 2.891 123.204 120.400 -0.146 0.000 2.469 61 K HA -0.004 4.307 4.320 -0.016 0.000 0.274 61 K C 0.535 177.037 176.600 -0.163 0.000 0.983 61 K CA -0.101 56.085 56.287 -0.167 0.000 0.974 61 K CB 0.330 32.786 32.500 -0.073 0.000 0.913 61 K HN 0.522 nan 8.250 nan 0.000 0.493 62 Y N 1.195 121.443 120.300 -0.086 0.000 2.224 62 Y HA -0.231 4.310 4.550 -0.016 0.000 0.289 62 Y C 2.435 178.299 175.900 -0.060 0.000 1.146 62 Y CA 1.344 59.386 58.100 -0.097 0.000 1.182 62 Y CB -0.303 38.109 38.460 -0.080 0.000 0.983 62 Y HN 0.755 nan 8.280 nan 0.000 0.524 63 E N 0.427 120.687 120.200 0.101 0.000 2.049 63 E HA -0.273 4.068 4.350 -0.016 0.000 0.198 63 E C 1.499 178.130 176.600 0.052 0.000 1.007 63 E CA 1.875 58.299 56.400 0.040 0.000 0.809 63 E CB -0.068 29.628 29.700 -0.008 0.000 0.749 63 E HN 0.423 nan 8.360 nan 0.000 0.450 64 D N 0.391 120.798 120.400 0.010 0.000 2.123 64 D HA -0.173 4.458 4.640 -0.016 0.000 0.196 64 D C 2.075 178.367 176.300 -0.014 0.000 0.992 64 D CA 1.072 55.075 54.000 0.005 0.000 0.833 64 D CB -0.324 40.473 40.800 -0.006 0.000 0.954 64 D HN 0.363 nan 8.370 nan 0.000 0.455 65 I N -0.157 120.349 120.570 -0.106 0.000 2.315 65 I HA -0.276 3.885 4.170 -0.016 0.000 0.248 65 I C 2.305 178.354 176.117 -0.112 0.000 1.117 65 I CA 0.743 61.876 61.300 -0.279 0.000 1.404 65 I CB -0.295 37.384 38.000 -0.534 0.000 1.071 65 I HN -0.036 nan 8.210 nan 0.000 0.419 66 Y N 2.310 122.540 120.300 -0.117 0.000 2.128 66 Y HA -0.277 4.264 4.550 -0.016 0.000 0.284 66 Y C 2.655 178.521 175.900 -0.057 0.000 1.154 66 Y CA 1.728 59.783 58.100 -0.075 0.000 1.149 66 Y CB -0.231 38.204 38.460 -0.042 0.000 0.976 66 Y HN 0.016 nan 8.280 nan 0.000 0.505 67 R N -0.562 120.077 120.500 0.231 0.000 2.090 67 R HA -0.112 4.218 4.340 -0.016 0.000 0.228 67 R C 1.860 178.188 176.300 0.046 0.000 1.110 67 R CA 1.294 57.488 56.100 0.156 0.000 0.973 67 R CB -0.479 29.890 30.300 0.114 0.000 0.869 67 R HN 0.281 nan 8.270 nan 0.000 0.440 68 D N 0.391 120.801 120.400 0.017 0.000 2.264 68 D HA -0.110 4.520 4.640 -0.016 0.000 0.208 68 D C 1.359 177.607 176.300 -0.086 0.000 0.966 68 D CA 0.811 54.814 54.000 0.004 0.000 0.864 68 D CB 0.225 41.075 40.800 0.083 0.000 0.933 68 D HN 0.023 nan 8.370 nan 0.000 0.499 69 L N 0.423 121.532 121.223 -0.190 0.000 2.162 69 L HA 0.140 4.471 4.340 -0.016 0.000 0.205 69 L C 2.282 179.057 176.870 -0.158 0.000 1.086 69 L CA 1.042 55.642 54.840 -0.400 0.000 0.778 69 L CB -0.769 40.929 42.059 -0.601 0.000 0.928 69 L HN 0.042 nan 8.230 nan 0.000 0.446 70 E N -0.571 119.577 120.200 -0.088 0.000 2.085 70 E HA -0.214 4.127 4.350 -0.016 0.000 0.194 70 E C 2.122 178.748 176.600 0.043 0.000 0.994 70 E CA 1.551 57.956 56.400 0.009 0.000 0.801 70 E CB 0.092 29.829 29.700 0.062 0.000 0.743 70 E HN 0.507 nan 8.360 nan 0.000 0.453 71 S N -0.496 115.220 115.700 0.027 0.000 2.528 71 S HA 0.056 4.517 4.470 -0.016 0.000 0.219 71 S C 1.629 176.249 174.600 0.034 0.000 0.985 71 S CA 0.183 58.403 58.200 0.034 0.000 0.914 71 S CB 0.207 63.425 63.200 0.030 0.000 0.776 71 S HN 0.081 nan 8.310 nan 0.000 0.526 72 K N 0.368 120.783 120.400 0.025 0.000 2.166 72 K HA 0.110 4.421 4.320 -0.016 0.000 0.201 72 K C -0.287 176.385 176.600 0.120 0.000 1.052 72 K CA 0.895 57.210 56.287 0.047 0.000 0.969 72 K CB 0.206 32.706 32.500 -0.000 0.000 0.761 72 K HN 0.288 nan 8.250 nan 0.000 0.459 73 D N -0.101 120.413 120.400 0.189 0.000 3.204 73 D HA -0.006 4.625 4.640 -0.016 0.000 0.220 73 D C 0.033 176.507 176.300 0.290 0.000 1.451 73 D CA 0.007 54.148 54.000 0.235 0.000 1.183 73 D CB -0.059 40.893 40.800 0.254 0.000 1.348 73 D HN -0.152 nan 8.370 nan 0.000 0.664 74 K N 0.434 120.939 120.400 0.175 0.000 2.286 74 K HA -0.162 4.148 4.320 -0.016 0.000 0.203 74 K C 1.303 177.983 176.600 0.132 0.000 1.045 74 K CA 1.025 57.397 56.287 0.141 0.000 0.935 74 K CB 0.419 32.972 32.500 0.089 0.000 0.737 74 K HN 0.307 nan 8.250 nan 0.000 0.460 75 E N -0.193 120.084 120.200 0.130 0.000 2.028 75 E HA -0.168 4.172 4.350 -0.016 0.000 0.190 75 E C 1.749 178.389 176.600 0.066 0.000 0.984 75 E CA 0.963 57.414 56.400 0.086 0.000 0.800 75 E CB -0.314 29.435 29.700 0.081 0.000 0.758 75 E HN 0.313 nan 8.360 nan 0.000 0.448 76 F N 0.160 120.062 119.950 -0.080 0.000 2.234 76 F HA -0.192 4.325 4.527 -0.016 0.000 0.299 76 F C 1.563 177.147 175.800 -0.359 0.000 1.087 76 F CA 1.200 59.044 58.000 -0.260 0.000 1.340 76 F CB 0.023 38.776 39.000 -0.412 0.000 1.031 76 F HN 0.006 nan 8.300 nan 0.000 0.500 77 Y N -1.394 118.995 120.300 0.149 0.000 2.462 77 Y HA 0.075 4.616 4.550 -0.016 0.000 0.261 77 Y C 2.227 178.096 175.900 -0.051 0.000 1.146 77 Y CA 0.724 58.855 58.100 0.052 0.000 1.283 77 Y CB -0.549 37.942 38.460 0.051 0.000 1.090 77 Y HN -0.122 nan 8.280 nan 0.000 0.526 78 T N -0.960 113.629 114.554 0.058 0.000 2.937 78 T HA -0.111 4.229 4.350 -0.016 0.000 0.260 78 T C 1.715 176.394 174.700 -0.034 0.000 1.051 78 T CA 0.990 63.097 62.100 0.010 0.000 1.141 78 T CB 0.021 68.900 68.868 0.018 0.000 0.879 78 T HN 0.121 nan 8.240 nan 0.000 0.459 79 Q N 2.214 121.955 119.800 -0.099 0.000 2.020 79 Q HA -0.021 4.309 4.340 -0.016 0.000 0.198 79 Q C 1.670 177.566 176.000 -0.174 0.000 0.974 79 Q CA 1.141 56.854 55.803 -0.151 0.000 0.829 79 Q CB -0.290 28.312 28.738 -0.226 0.000 0.894 79 Q HN 0.583 nan 8.270 nan 0.000 0.433 80 N N -0.529 118.019 118.700 -0.254 0.000 2.466 80 N HA 0.056 4.787 4.740 -0.016 0.000 0.211 80 N C 0.644 176.112 175.510 -0.070 0.000 1.256 80 N CA 0.842 53.769 53.050 -0.205 0.000 0.840 80 N CB -0.417 37.883 38.487 -0.311 0.000 1.079 80 N HN 0.324 nan 8.380 nan 0.000 0.466 81 G N -0.041 108.740 108.800 -0.032 0.000 2.219 81 G HA2 -0.359 3.591 3.960 -0.016 0.000 0.271 81 G HA3 -0.359 3.591 3.960 -0.016 0.000 0.271 81 G C 0.783 175.714 174.900 0.051 0.000 0.991 81 G CA 0.772 45.895 45.100 0.039 0.000 0.685 81 G HN 0.465 nan 8.290 nan 0.000 0.531 82 L N -0.804 120.445 121.223 0.043 0.000 2.046 82 L HA -0.038 4.292 4.340 -0.016 0.000 0.208 82 L C 3.046 179.897 176.870 -0.031 0.000 1.077 82 L CA 1.762 56.626 54.840 0.039 0.000 0.747 82 L CB -0.376 41.771 42.059 0.148 0.000 0.896 82 L HN 0.425 nan 8.230 nan 0.000 0.432 83 L N -1.024 120.164 121.223 -0.059 0.000 2.017 83 L HA -0.315 4.015 4.340 -0.016 0.000 0.208 83 L C 2.701 179.590 176.870 0.032 0.000 1.073 83 L CA 1.587 56.297 54.840 -0.216 0.000 0.745 83 L CB -0.858 41.028 42.059 -0.289 0.000 0.894 83 L HN 0.438 nan 8.230 nan 0.000 0.432 84 H N 0.091 119.169 119.070 0.012 0.000 2.352 84 H HA -0.256 4.291 4.556 -0.017 0.000 0.299 84 H C 2.267 177.607 175.328 0.020 0.000 1.097 84 H CA 2.084 58.160 56.048 0.046 0.000 1.311 84 H CB 0.057 29.830 29.762 0.019 0.000 1.377 84 H HN 0.338 nan 8.280 nan 0.000 0.504 85 M N 0.518 119.938 119.600 -0.300 0.000 2.175 85 M HA -0.115 4.356 4.480 -0.016 0.000 0.264 85 M C 2.038 178.162 176.300 -0.294 0.000 1.063 85 M CA 1.124 56.200 55.300 -0.374 0.000 1.119 85 M CB -0.083 32.399 32.600 -0.196 0.000 1.377 85 M HN 0.308 nan 8.290 nan 0.000 0.415 86 L N 0.721 121.844 121.223 -0.167 0.000 2.042 86 L HA -0.259 4.072 4.340 -0.016 0.000 0.210 86 L C 2.240 179.051 176.870 -0.099 0.000 1.076 86 L CA 1.911 56.671 54.840 -0.132 0.000 0.749 86 L CB -0.806 41.273 42.059 0.033 0.000 0.893 86 L HN 0.395 nan 8.230 nan 0.000 0.432 87 D N -0.201 120.231 120.400 0.054 0.000 2.097 87 D HA -0.246 4.384 4.640 -0.016 0.000 0.195 87 D C 2.327 178.546 176.300 -0.135 0.000 0.989 87 D CA 1.090 55.088 54.000 -0.003 0.000 0.827 87 D CB -0.070 40.799 40.800 0.114 0.000 0.966 87 D HN -0.040 nan 8.370 nan 0.000 0.456 88 R N 0.329 120.689 120.500 -0.234 0.000 2.105 88 R HA -0.124 4.207 4.340 -0.016 0.000 0.239 88 R C 1.505 177.643 176.300 -0.269 0.000 1.135 88 R CA 1.225 57.175 56.100 -0.249 0.000 0.967 88 R CB -0.624 29.456 30.300 -0.365 0.000 0.861 88 R HN 0.262 nan 8.270 nan 0.000 0.442 89 N N 0.833 119.283 118.700 -0.416 0.000 2.109 89 N HA -0.155 4.576 4.740 -0.016 0.000 0.188 89 N C 1.776 177.044 175.510 -0.403 0.000 1.034 89 N CA 1.062 53.745 53.050 -0.612 0.000 0.846 89 N CB -0.604 37.051 38.487 -1.386 0.000 1.010 89 N HN 0.252 nan 8.380 nan 0.000 0.425 90 R N 1.365 121.685 120.500 -0.300 0.000 2.196 90 R HA -0.162 4.168 4.340 -0.016 0.000 0.259 90 R C 1.682 177.960 176.300 -0.036 0.000 1.154 90 R CA 1.687 57.771 56.100 -0.026 0.000 0.976 90 R CB -0.142 30.131 30.300 -0.046 0.000 0.888 90 R HN 0.197 nan 8.270 nan 0.000 0.453 91 R N -0.397 120.051 120.500 -0.088 0.000 2.235 91 R HA 0.050 4.380 4.340 -0.016 0.000 0.213 91 R C 1.997 178.257 176.300 -0.067 0.000 1.059 91 R CA 1.117 57.176 56.100 -0.068 0.000 0.997 91 R CB 0.085 30.343 30.300 -0.071 0.000 0.884 91 R HN 0.390 nan 8.270 nan 0.000 0.462 92 I N -1.154 119.358 120.570 -0.096 0.000 3.039 92 I HA 0.060 4.221 4.170 -0.016 0.000 0.270 92 I C 0.633 176.692 176.117 -0.097 0.000 1.150 92 I CA 0.393 61.615 61.300 -0.130 0.000 1.448 92 I CB 0.415 38.262 38.000 -0.255 0.000 1.197 92 I HN -0.081 nan 8.210 nan 0.000 0.450 93 K N 0.185 120.572 120.400 -0.021 0.000 2.579 93 K HA 0.226 4.537 4.320 -0.016 0.000 0.284 93 K C 0.005 176.675 176.600 0.117 0.000 0.990 93 K CA -0.574 55.733 56.287 0.033 0.000 0.880 93 K CB 2.384 34.895 32.500 0.019 0.000 1.488 93 K HN -0.291 nan 8.250 nan 0.000 0.425 94 K N -0.002 120.421 120.400 0.039 0.000 2.211 94 K HA 0.107 4.417 4.320 -0.016 0.000 0.201 94 K C -0.164 176.349 176.600 -0.145 0.000 1.052 94 K CA 1.015 57.305 56.287 0.004 0.000 0.973 94 K CB 0.126 32.617 32.500 -0.016 0.000 0.766 94 K HN 0.628 nan 8.250 nan 0.000 0.466 95 C N -1.969 117.150 119.300 -0.303 0.000 3.321 95 C HA 0.595 5.046 4.460 -0.016 0.000 0.329 95 C C -2.993 171.633 174.990 -0.607 0.000 1.394 95 C CA -2.461 56.166 59.018 -0.652 0.000 1.291 95 C CB 1.264 28.814 27.740 -0.316 0.000 1.606 95 C HN 0.005 nan 8.230 nan 0.000 0.463 96 P HA 0.426 nan 4.420 nan 0.000 0.275 96 P C -0.898 176.487 177.300 0.142 0.000 1.227 96 P CA 0.424 63.408 63.100 -0.194 0.000 0.781 96 P CB 0.416 31.915 31.700 -0.335 0.000 0.906 97 E N 1.425 121.838 120.200 0.354 0.000 2.222 97 E HA 0.439 4.780 4.350 -0.016 0.000 0.267 97 E C -0.500 176.420 176.600 0.533 0.000 0.884 97 E CA -1.025 55.655 56.400 0.467 0.000 0.764 97 E CB 2.232 32.154 29.700 0.370 0.000 1.169 97 E HN 0.275 nan 8.360 nan 0.000 0.413 98 R N 2.063 122.623 120.500 0.099 0.000 2.308 98 R HA 0.130 4.460 4.340 -0.016 0.000 0.305 98 R C 0.335 176.556 176.300 -0.131 0.000 1.053 98 R CA -0.204 55.608 56.100 -0.480 0.000 0.957 98 R CB 0.392 30.156 30.300 -0.893 0.000 1.022 98 R HN 0.620 nan 8.270 nan 0.000 0.461 99 F N 3.325 123.132 119.950 -0.237 0.000 2.051 99 F HA -0.205 4.314 4.527 -0.014 0.000 0.296 99 F C 1.613 177.150 175.800 -0.439 0.000 1.122 99 F CA 1.755 59.542 58.000 -0.355 0.000 1.201 99 F CB 0.023 38.883 39.000 -0.233 0.000 0.978 99 F HN 0.631 nan 8.300 nan 0.000 0.472 100 Q N 0.036 119.450 119.800 -0.644 0.000 2.308 100 Q HA -0.195 4.136 4.340 -0.016 0.000 0.209 100 Q C 1.039 176.721 176.000 -0.531 0.000 0.985 100 Q CA 1.740 56.892 55.803 -1.084 0.000 0.881 100 Q CB -0.397 27.879 28.738 -0.770 0.000 0.917 100 Q HN 0.430 nan 8.270 nan 0.000 0.443 101 D N -0.933 119.240 120.400 -0.378 0.000 2.368 101 D HA 0.055 4.685 4.640 -0.016 0.000 0.218 101 D C -0.245 175.949 176.300 -0.176 0.000 1.112 101 D CA 0.222 54.102 54.000 -0.201 0.000 0.834 101 D CB 0.444 41.161 40.800 -0.138 0.000 0.953 101 D HN 0.039 nan 8.370 nan 0.000 0.505 102 T N -0.097 114.279 114.554 -0.297 0.000 2.902 102 T HA 0.174 4.515 4.350 -0.016 0.000 0.283 102 T C 1.094 175.669 174.700 -0.208 0.000 1.009 102 T CA -0.517 61.449 62.100 -0.224 0.000 1.051 102 T CB 1.217 69.893 68.868 -0.320 0.000 0.999 102 T HN -0.250 nan 8.240 nan 0.000 0.474 103 K N 2.156 122.473 120.400 -0.140 0.000 2.356 103 K HA 0.174 4.484 4.320 -0.016 0.000 0.195 103 K C 0.659 177.124 176.600 -0.226 0.000 1.037 103 K CA 0.102 56.298 56.287 -0.152 0.000 1.014 103 K CB 0.274 32.710 32.500 -0.107 0.000 0.815 103 K HN 0.619 nan 8.250 nan 0.000 0.507 104 E N 2.004 122.068 120.200 -0.228 0.000 2.442 104 E HA -0.003 4.337 4.350 -0.016 0.000 0.260 104 E C -0.083 176.113 176.600 -0.673 0.000 1.148 104 E CA 0.645 56.814 56.400 -0.386 0.000 0.976 104 E CB 0.495 30.035 29.700 -0.265 0.000 0.967 104 E HN 0.124 nan 8.360 nan 0.000 0.454 105 Q N 0.418 119.643 119.800 -0.958 0.000 2.389 105 Q HA 0.517 4.848 4.340 -0.016 0.000 0.277 105 Q C -1.191 174.264 176.000 -0.908 0.000 1.082 105 Q CA -0.530 54.654 55.803 -1.031 0.000 0.810 105 Q CB 1.594 29.657 28.738 -1.125 0.000 1.374 105 Q HN 0.299 nan 8.270 nan 0.000 0.422 106 F N -0.493 119.602 119.950 0.240 0.000 2.629 106 F HA 0.353 4.872 4.527 -0.014 0.000 0.316 106 F C 0.796 176.775 175.800 0.298 0.000 1.081 106 F CA -0.857 57.293 58.000 0.249 0.000 0.954 106 F CB 1.268 40.412 39.000 0.241 0.000 1.337 106 F HN 0.460 nan 8.300 nan 0.000 0.474 107 D N 0.516 121.154 120.400 0.397 0.000 2.213 107 D HA 0.169 4.800 4.640 -0.016 0.000 0.205 107 D C 0.204 176.674 176.300 0.282 0.000 0.961 107 D CA 1.596 55.771 54.000 0.292 0.000 0.853 107 D CB 0.804 41.737 40.800 0.222 0.000 0.967 107 D HN 0.197 nan 8.370 nan 0.000 0.496 108 I N 1.193 121.914 120.570 0.253 0.000 2.571 108 I HA 0.267 4.428 4.170 -0.016 0.000 0.289 108 I C -0.952 175.218 176.117 0.088 0.000 1.115 108 I CA -0.503 60.894 61.300 0.161 0.000 1.045 108 I CB 2.799 40.844 38.000 0.075 0.000 1.238 108 I HN -0.319 nan 8.210 nan 0.000 0.424 109 I N 6.748 127.351 120.570 0.056 0.000 2.354 109 I HA 0.349 4.510 4.170 -0.016 0.000 0.286 109 I C -0.299 175.783 176.117 -0.059 0.000 1.007 109 I CA -0.826 60.439 61.300 -0.058 0.000 1.167 109 I CB 1.733 39.693 38.000 -0.067 0.000 1.320 109 I HN 0.150 nan 8.210 nan 0.000 0.458 110 V N 4.845 124.705 119.914 -0.090 0.000 2.509 110 V HA 0.428 4.538 4.120 -0.016 0.000 0.284 110 V C 0.486 176.542 176.094 -0.063 0.000 1.047 110 V CA -0.362 61.902 62.300 -0.060 0.000 0.952 110 V CB 1.556 33.331 31.823 -0.081 0.000 0.988 110 V HN 0.844 nan 8.190 nan 0.000 0.469 111 T N 0.461 115.009 114.554 -0.010 0.000 2.863 111 T HA 0.481 4.821 4.350 -0.016 0.000 0.285 111 T C 0.499 175.204 174.700 0.009 0.000 1.009 111 T CA -0.172 61.926 62.100 -0.004 0.000 0.989 111 T CB 1.691 70.585 68.868 0.043 0.000 1.004 111 T HN 0.635 nan 8.240 nan 0.000 0.455 112 V N -0.841 119.075 119.914 0.004 0.000 3.623 112 V HA 0.346 4.457 4.120 -0.016 0.000 0.271 112 V C 0.293 176.392 176.094 0.009 0.000 1.248 112 V CA 0.729 63.031 62.300 0.003 0.000 1.156 112 V CB -1.762 30.063 31.823 0.003 0.000 0.870 112 V HN 1.110 nan 8.190 nan 0.000 0.453 113 E N -1.958 118.255 120.200 0.023 0.000 2.388 113 E HA 0.305 4.645 4.350 -0.016 0.000 0.280 113 E C 0.087 176.718 176.600 0.050 0.000 1.019 113 E CA -0.550 55.864 56.400 0.023 0.000 0.806 113 E CB 0.758 30.473 29.700 0.025 0.000 1.246 113 E HN -0.022 nan 8.360 nan 0.000 0.443 114 E N 0.652 120.872 120.200 0.033 0.000 2.086 114 E HA -0.279 4.061 4.350 -0.016 0.000 0.205 114 E C 1.670 178.346 176.600 0.127 0.000 1.027 114 E CA 2.126 58.567 56.400 0.068 0.000 0.830 114 E CB 0.001 29.721 29.700 0.033 0.000 0.751 114 E HN 0.411 nan 8.360 nan 0.000 0.456 115 R N -0.026 120.523 120.500 0.082 0.000 2.096 115 R HA -0.121 4.209 4.340 -0.016 0.000 0.235 115 R C 2.442 178.784 176.300 0.071 0.000 1.127 115 R CA 1.346 57.490 56.100 0.073 0.000 0.968 115 R CB -0.373 29.961 30.300 0.055 0.000 0.861 115 R HN 0.126 nan 8.270 nan 0.000 0.440 116 V N 0.371 120.327 119.914 0.069 0.000 2.307 116 V HA -0.261 3.850 4.120 -0.016 0.000 0.245 116 V C 2.031 178.146 176.094 0.035 0.000 1.045 116 V CA 1.588 63.912 62.300 0.040 0.000 1.024 116 V CB -0.831 31.008 31.823 0.027 0.000 0.651 116 V HN 0.212 nan 8.190 nan 0.000 0.449 117 Y N 1.928 122.200 120.300 -0.046 0.000 2.062 117 Y HA -0.363 4.180 4.550 -0.012 0.000 0.276 117 Y C 2.384 178.264 175.900 -0.033 0.000 1.189 117 Y CA 2.335 60.405 58.100 -0.050 0.000 1.130 117 Y CB -0.579 37.862 38.460 -0.031 0.000 0.959 117 Y HN 0.320 nan 8.280 nan 0.000 0.499 118 D N -0.150 120.269 120.400 0.031 0.000 2.092 118 D HA -0.191 4.440 4.640 -0.016 0.000 0.193 118 D C 2.221 178.478 176.300 -0.072 0.000 0.994 118 D CA 1.602 55.574 54.000 -0.046 0.000 0.828 118 D CB -0.564 40.264 40.800 0.047 0.000 0.963 118 D HN 0.284 nan 8.370 nan 0.000 0.450 119 L N 0.548 121.758 121.223 -0.023 0.000 1.989 119 L HA -0.161 4.170 4.340 -0.016 0.000 0.211 119 L C 2.637 179.520 176.870 0.022 0.000 1.071 119 L CA 1.040 55.884 54.840 0.007 0.000 0.749 119 L CB -1.098 40.971 42.059 0.018 0.000 0.890 119 L HN -0.035 nan 8.230 nan 0.000 0.431 120 V N -1.113 118.767 119.914 -0.056 0.000 2.282 120 V HA -0.300 3.810 4.120 -0.016 0.000 0.249 120 V C 2.464 178.574 176.094 0.027 0.000 1.057 120 V CA 1.653 63.924 62.300 -0.047 0.000 1.032 120 V CB -0.485 31.120 31.823 -0.362 0.000 0.645 120 V HN 0.266 nan 8.190 nan 0.000 0.447 121 V N -0.886 118.931 119.914 -0.162 0.000 2.307 121 V HA -0.294 3.817 4.120 -0.016 0.000 0.245 121 V C 2.360 178.408 176.094 -0.076 0.000 1.045 121 V CA 2.235 64.418 62.300 -0.195 0.000 1.024 121 V CB -0.566 31.013 31.823 -0.407 0.000 0.651 121 V HN 0.435 nan 8.190 nan 0.000 0.449 122 M N -0.817 118.757 119.600 -0.043 0.000 2.108 122 M HA -0.216 4.255 4.480 -0.016 0.000 0.261 122 M C 2.319 178.643 176.300 0.041 0.000 1.066 122 M CA 2.023 57.322 55.300 -0.002 0.000 1.107 122 M CB -0.774 31.834 32.600 0.013 0.000 1.356 122 M HN 0.506 nan 8.290 nan 0.000 0.406 123 H N 0.679 119.754 119.070 0.008 0.000 2.293 123 H HA -0.116 4.431 4.556 -0.016 0.000 0.300 123 H C 1.884 177.220 175.328 0.014 0.000 1.082 123 H CA 1.786 57.849 56.048 0.025 0.000 1.308 123 H CB -0.061 29.752 29.762 0.084 0.000 1.375 123 H HN 0.350 nan 8.280 nan 0.000 0.495 124 M N 0.408 120.047 119.600 0.065 0.000 2.539 124 M HA -0.105 4.366 4.480 -0.016 0.000 0.261 124 M C 1.864 178.115 176.300 -0.081 0.000 1.069 124 M CA 1.098 56.384 55.300 -0.023 0.000 1.081 124 M CB -0.147 32.468 32.600 0.025 0.000 1.412 124 M HN 0.376 nan 8.290 nan 0.000 0.482 125 E N 0.434 120.591 120.200 -0.072 0.000 2.051 125 E HA -0.108 4.233 4.350 -0.016 0.000 0.189 125 E C 2.099 178.655 176.600 -0.073 0.000 0.979 125 E CA 1.464 57.829 56.400 -0.058 0.000 0.803 125 E CB 0.036 29.709 29.700 -0.045 0.000 0.761 125 E HN 0.502 nan 8.360 nan 0.000 0.451 126 S N 0.533 116.170 115.700 -0.105 0.000 2.465 126 S HA -0.100 4.361 4.470 -0.016 0.000 0.241 126 S C 1.069 175.591 174.600 -0.130 0.000 1.000 126 S CA 0.532 58.665 58.200 -0.112 0.000 0.964 126 S CB -0.164 62.961 63.200 -0.125 0.000 0.763 126 S HN 0.030 nan 8.310 nan 0.000 0.512 127 M N 2.355 121.860 119.600 -0.159 0.000 2.146 127 M HA 0.407 4.877 4.480 -0.016 0.000 0.352 127 M C -0.024 176.244 176.300 -0.054 0.000 1.343 127 M CA -0.060 55.169 55.300 -0.118 0.000 1.115 127 M CB 0.353 32.878 32.600 -0.125 0.000 1.657 127 M HN 0.148 nan 8.290 nan 0.000 0.471 128 E N 2.037 122.212 120.200 -0.041 0.000 2.376 128 E HA 0.125 4.465 4.350 -0.016 0.000 0.266 128 E C -0.632 175.968 176.600 -0.001 0.000 1.009 128 E CA 0.335 56.722 56.400 -0.023 0.000 0.902 128 E CB 0.672 30.357 29.700 -0.026 0.000 0.972 128 E HN 0.505 nan 8.360 nan 0.000 0.439 129 S N 2.882 118.590 115.700 0.012 0.000 2.489 129 S HA 0.132 4.593 4.470 -0.016 0.000 0.277 129 S C 1.046 175.661 174.600 0.025 0.000 1.230 129 S CA -0.402 57.827 58.200 0.049 0.000 1.053 129 S CB 1.176 64.427 63.200 0.086 0.000 0.955 129 S HN 0.521 nan 8.310 nan 0.000 0.488 130 V N 0.138 120.077 119.914 0.042 0.000 2.581 130 V HA 0.061 4.171 4.120 -0.016 0.000 0.240 130 V C 1.087 177.196 176.094 0.026 0.000 1.054 130 V CA 0.723 63.035 62.300 0.020 0.000 1.076 130 V CB -0.475 31.355 31.823 0.011 0.000 0.748 130 V HN 0.704 nan 8.190 nan 0.000 0.474 131 D N -0.239 120.196 120.400 0.058 0.000 2.305 131 D HA 0.009 4.640 4.640 -0.016 0.000 0.206 131 D C 0.297 176.642 176.300 0.075 0.000 0.974 131 D CA 0.783 54.819 54.000 0.059 0.000 0.871 131 D CB -0.222 40.621 40.800 0.071 0.000 0.947 131 D HN 0.498 nan 8.370 nan 0.000 0.516 132 N N 1.051 119.816 118.700 0.109 0.000 2.740 132 N HA -0.183 4.548 4.740 -0.016 0.000 0.248 132 N C -0.408 175.267 175.510 0.276 0.000 1.062 132 N CA 0.267 53.412 53.050 0.157 0.000 0.704 132 N CB -1.256 37.212 38.487 -0.032 0.000 0.968 132 N HN 0.241 nan 8.380 nan 0.000 0.547 133 R N 0.732 121.393 120.500 0.268 0.000 2.316 133 R HA 0.217 4.548 4.340 -0.016 0.000 0.314 133 R C -2.418 173.995 176.300 0.189 0.000 1.069 133 R CA -1.284 54.963 56.100 0.245 0.000 0.959 133 R CB 0.568 31.031 30.300 0.271 0.000 0.987 133 R HN -0.014 nan 8.270 nan 0.000 0.446 134 P HA 0.055 nan 4.420 nan 0.000 0.281 134 P C -1.300 175.829 177.300 -0.284 0.000 1.252 134 P CA -0.280 62.669 63.100 -0.250 0.000 0.778 134 P CB 1.488 33.103 31.700 -0.142 0.000 0.895 135 V N 4.930 124.534 119.914 -0.517 0.000 2.577 135 V HA 0.394 4.505 4.120 -0.016 0.000 0.303 135 V C -1.123 174.722 176.094 -0.415 0.000 1.042 135 V CA -0.649 61.457 62.300 -0.323 0.000 0.872 135 V CB 1.102 32.738 31.823 -0.313 0.000 0.998 135 V HN 0.523 nan 8.190 nan 0.000 0.423 136 H N 4.238 123.281 119.070 -0.045 0.000 2.502 136 H HA 0.625 5.171 4.556 -0.016 0.000 0.327 136 H C -0.311 175.027 175.328 0.017 0.000 1.099 136 H CA -0.433 55.623 56.048 0.013 0.000 1.323 136 H CB 1.779 31.655 29.762 0.190 0.000 1.450 136 H HN 0.468 nan 8.280 nan 0.000 0.502 137 V N 5.516 125.483 119.914 0.088 0.000 2.334 137 V HA 0.218 4.328 4.120 -0.016 0.000 0.281 137 V C -0.394 175.847 176.094 0.244 0.000 1.016 137 V CA -0.558 61.792 62.300 0.083 0.000 0.832 137 V CB 0.551 32.336 31.823 -0.064 0.000 0.999 137 V HN 0.545 nan 8.190 nan 0.000 0.439 138 L N 4.123 125.465 121.223 0.197 0.000 2.317 138 L HA 0.580 4.911 4.340 -0.016 0.000 0.281 138 L C -0.138 176.795 176.870 0.104 0.000 1.024 138 L CA -0.562 54.378 54.840 0.167 0.000 0.810 138 L CB 1.704 43.807 42.059 0.073 0.000 1.240 138 L HN 0.555 nan 8.230 nan 0.000 0.427 139 N N 1.868 120.556 118.700 -0.019 0.000 2.425 139 N HA 0.439 5.170 4.740 -0.016 0.000 0.268 139 N C -1.351 174.116 175.510 -0.073 0.000 0.991 139 N CA -0.377 52.618 53.050 -0.091 0.000 0.931 139 N CB 1.517 39.788 38.487 -0.358 0.000 1.130 139 N HN 0.309 nan 8.380 nan 0.000 0.493 140 V N 3.167 123.062 119.914 -0.031 0.000 2.349 140 V HA 0.234 4.344 4.120 -0.016 0.000 0.284 140 V C -0.435 175.653 176.094 -0.011 0.000 1.014 140 V CA -0.971 61.324 62.300 -0.008 0.000 0.826 140 V CB 0.999 32.830 31.823 0.012 0.000 1.009 140 V HN 0.693 nan 8.190 nan 0.000 0.431 141 D N 2.987 123.377 120.400 -0.017 0.000 2.472 141 D HA 0.273 4.904 4.640 -0.016 0.000 0.237 141 D C -0.076 176.222 176.300 -0.004 0.000 1.141 141 D CA 0.735 54.727 54.000 -0.013 0.000 0.875 141 D CB 1.788 42.577 40.800 -0.018 0.000 1.192 141 D HN 0.497 nan 8.370 nan 0.000 0.450 142 V N 1.748 121.661 119.914 -0.002 0.000 2.817 142 V HA 0.323 4.434 4.120 -0.016 0.000 0.303 142 V C -0.688 175.408 176.094 0.003 0.000 1.151 142 V CA -0.782 61.518 62.300 -0.000 0.000 0.929 142 V CB 1.784 33.605 31.823 -0.003 0.000 1.030 142 V HN 0.251 nan 8.190 nan 0.000 0.427 143 V N 3.959 123.875 119.914 0.002 0.000 2.924 143 V HA 0.246 4.356 4.120 -0.016 0.000 0.305 143 V C 0.631 176.730 176.094 0.008 0.000 1.073 143 V CA 0.235 62.538 62.300 0.005 0.000 1.098 143 V CB 1.206 33.030 31.823 0.002 0.000 1.000 143 V HN 1.063 nan 8.190 nan 0.000 0.484 144 D N 2.913 123.321 120.400 0.012 0.000 2.741 144 D HA 0.220 4.850 4.640 -0.016 0.000 0.233 144 D C -0.224 176.084 176.300 0.013 0.000 1.160 144 D CA -0.275 53.735 54.000 0.016 0.000 1.003 144 D CB -0.538 40.277 40.800 0.024 0.000 1.064 144 D HN 0.805 nan 8.370 nan 0.000 0.503 145 N N -1.154 117.551 118.700 0.009 0.000 2.357 145 N HA 0.483 5.214 4.740 -0.016 0.000 0.284 145 N C 0.738 176.254 175.510 0.009 0.000 1.236 145 N CA -0.739 52.316 53.050 0.008 0.000 0.774 145 N CB 1.029 39.517 38.487 0.003 0.000 1.534 145 N HN -0.129 nan 8.380 nan 0.000 0.478 146 A N -0.059 122.768 122.820 0.013 0.000 1.986 146 A HA -0.264 4.047 4.320 -0.016 0.000 0.220 146 A C 1.862 179.462 177.584 0.026 0.000 1.171 146 A CA 2.005 54.056 52.037 0.022 0.000 0.640 146 A CB -0.936 18.085 19.000 0.035 0.000 0.811 146 A HN 0.886 nan 8.150 nan 0.000 0.451 147 E N -0.496 119.717 120.200 0.021 0.000 2.028 147 E HA -0.178 4.163 4.350 -0.016 0.000 0.190 147 E C 1.412 178.026 176.600 0.024 0.000 0.984 147 E CA 1.305 57.720 56.400 0.025 0.000 0.800 147 E CB -0.068 29.641 29.700 0.015 0.000 0.758 147 E HN 0.648 nan 8.360 nan 0.000 0.448 148 D N -0.039 120.369 120.400 0.013 0.000 2.224 148 D HA -0.033 4.597 4.640 -0.016 0.000 0.205 148 D C 1.733 178.036 176.300 0.005 0.000 0.965 148 D CA 0.957 54.964 54.000 0.011 0.000 0.852 148 D CB 0.027 40.830 40.800 0.004 0.000 0.947 148 D HN 0.270 nan 8.370 nan 0.000 0.494 149 A N 0.736 123.557 122.820 0.001 0.000 1.948 149 A HA -0.187 4.124 4.320 -0.016 0.000 0.220 149 A C 1.947 179.506 177.584 -0.042 0.000 1.177 149 A CA 0.952 52.981 52.037 -0.013 0.000 0.636 149 A CB -0.561 18.435 19.000 -0.007 0.000 0.815 149 A HN 0.187 nan 8.150 nan 0.000 0.449 150 L N -1.199 120.008 121.223 -0.026 0.000 1.988 150 L HA -0.101 4.230 4.340 -0.016 0.000 0.207 150 L C 2.561 179.410 176.870 -0.035 0.000 1.071 150 L CA 2.090 56.889 54.840 -0.068 0.000 0.744 150 L CB -1.017 41.064 42.059 0.037 0.000 0.893 150 L HN 0.389 nan 8.230 nan 0.000 0.433 151 M N -0.296 119.367 119.600 0.106 0.000 2.144 151 M HA -0.163 4.308 4.480 -0.016 0.000 0.260 151 M C 2.036 178.406 176.300 0.116 0.000 1.067 151 M CA 1.743 57.162 55.300 0.197 0.000 1.095 151 M CB -1.356 31.285 32.600 0.067 0.000 1.365 151 M HN 0.348 nan 8.290 nan 0.000 0.406 152 G N -0.937 107.873 108.800 0.017 0.000 2.432 152 G HA2 -0.066 3.884 3.960 -0.016 0.000 0.219 152 G HA3 -0.066 3.884 3.960 -0.016 0.000 0.219 152 G C 1.538 176.398 174.900 -0.067 0.000 1.135 152 G CA 1.018 46.112 45.100 -0.010 0.000 0.767 152 G HN 0.598 nan 8.290 nan 0.000 0.550 153 A N 0.398 123.101 122.820 -0.195 0.000 1.930 153 A HA 0.183 4.494 4.320 -0.016 0.000 0.217 153 A C 2.092 179.419 177.584 -0.428 0.000 1.175 153 A CA 1.081 52.899 52.037 -0.365 0.000 0.627 153 A CB -0.466 18.160 19.000 -0.622 0.000 0.815 153 A HN 0.262 nan 8.150 nan 0.000 0.443 154 F N 0.085 119.812 119.950 -0.373 0.000 2.069 154 F HA -0.195 4.323 4.527 -0.015 0.000 0.298 154 F C 2.507 178.266 175.800 -0.068 0.000 1.113 154 F CA 1.785 59.650 58.000 -0.224 0.000 1.214 154 F CB -0.894 38.003 39.000 -0.172 0.000 0.978 154 F HN 0.025 nan 8.300 nan 0.000 0.474 155 V N 0.731 120.750 119.914 0.175 0.000 2.214 155 V HA -0.344 3.766 4.120 -0.016 0.000 0.247 155 V C 2.345 178.520 176.094 0.136 0.000 1.051 155 V CA 2.189 64.604 62.300 0.193 0.000 1.003 155 V CB -0.805 31.107 31.823 0.149 0.000 0.635 155 V HN 0.279 nan 8.190 nan 0.000 0.447 156 I N -0.071 120.512 120.570 0.021 0.000 2.091 156 I HA -0.354 3.806 4.170 -0.016 0.000 0.240 156 I C 2.607 178.638 176.117 -0.142 0.000 1.046 156 I CA 2.326 63.578 61.300 -0.079 0.000 1.306 156 I CB -0.915 37.028 38.000 -0.094 0.000 1.018 156 I HN 0.370 nan 8.210 nan 0.000 0.404 157 T N -0.110 114.374 114.554 -0.116 0.000 2.635 157 T HA -0.283 4.057 4.350 -0.016 0.000 0.267 157 T C 1.625 176.266 174.700 -0.099 0.000 1.040 157 T CA 2.064 64.081 62.100 -0.139 0.000 1.156 157 T CB -0.468 68.399 68.868 -0.001 0.000 0.863 157 T HN 0.453 nan 8.240 nan 0.000 0.430 158 D N 0.764 121.184 120.400 0.034 0.000 2.116 158 D HA -0.154 4.477 4.640 -0.016 0.000 0.193 158 D C 2.118 178.392 176.300 -0.043 0.000 0.998 158 D CA 1.399 55.465 54.000 0.110 0.000 0.836 158 D CB -0.429 40.529 40.800 0.264 0.000 0.951 158 D HN 0.390 nan 8.370 nan 0.000 0.449 159 M N -0.461 118.958 119.600 -0.302 0.000 2.086 159 M HA -0.164 4.307 4.480 -0.016 0.000 0.261 159 M C 1.841 177.846 176.300 -0.492 0.000 1.067 159 M CA 1.337 56.104 55.300 -0.889 0.000 1.116 159 M CB -0.042 31.929 32.600 -1.049 0.000 1.348 159 M HN 0.035 nan 8.290 nan 0.000 0.407 160 I N 0.865 121.215 120.570 -0.367 0.000 2.202 160 I HA -0.262 3.899 4.170 -0.016 0.000 0.242 160 I C 2.126 178.115 176.117 -0.215 0.000 1.091 160 I CA 1.429 62.530 61.300 -0.332 0.000 1.368 160 I CB -1.954 35.753 38.000 -0.488 0.000 1.058 160 I HN 0.441 nan 8.210 nan 0.000 0.410 161 N N 1.228 119.824 118.700 -0.173 0.000 2.247 161 N HA -0.249 4.482 4.740 -0.016 0.000 0.189 161 N C 1.821 177.388 175.510 0.096 0.000 1.009 161 N CA 1.428 54.572 53.050 0.156 0.000 0.872 161 N CB -0.259 38.359 38.487 0.219 0.000 0.980 161 N HN 0.332 nan 8.380 nan 0.000 0.436 162 M N -1.038 118.553 119.600 -0.014 0.000 2.287 162 M HA 0.040 4.510 4.480 -0.016 0.000 0.266 162 M C 1.474 177.755 176.300 -0.032 0.000 1.079 162 M CA 0.949 56.240 55.300 -0.014 0.000 1.146 162 M CB 0.067 32.637 32.600 -0.051 0.000 1.374 162 M HN 0.194 nan 8.290 nan 0.000 0.435 163 M N -0.482 119.071 119.600 -0.078 0.000 2.558 163 M HA 0.049 4.519 4.480 -0.016 0.000 0.255 163 M C 1.945 178.242 176.300 -0.005 0.000 1.113 163 M CA 0.678 55.934 55.300 -0.073 0.000 1.097 163 M CB -0.119 32.399 32.600 -0.136 0.000 1.426 163 M HN 0.383 nan 8.290 nan 0.000 0.488 164 A N 0.501 123.358 122.820 0.061 0.000 2.014 164 A HA -0.087 4.224 4.320 -0.016 0.000 0.218 164 A C 1.961 179.588 177.584 0.071 0.000 1.163 164 A CA 1.153 53.259 52.037 0.115 0.000 0.652 164 A CB -0.325 18.827 19.000 0.253 0.000 0.808 164 A HN 0.383 nan 8.150 nan 0.000 0.449 165 K N 0.376 120.809 120.400 0.054 0.000 2.442 165 K HA -0.008 4.303 4.320 -0.016 0.000 0.198 165 K C 0.756 177.371 176.600 0.025 0.000 1.042 165 K CA 0.593 56.902 56.287 0.038 0.000 0.958 165 K CB -0.059 32.462 32.500 0.036 0.000 0.766 165 K HN 0.362 nan 8.250 nan 0.000 0.474 166 S N 0.791 116.502 115.700 0.018 0.000 2.537 166 S HA 0.080 4.541 4.470 -0.016 0.000 0.275 166 S C 0.701 175.313 174.600 0.020 0.000 1.272 166 S CA -0.692 57.515 58.200 0.011 0.000 1.050 166 S CB 1.078 64.273 63.200 -0.008 0.000 0.961 166 S HN 0.299 nan 8.310 nan 0.000 0.496 167 T N 0.397 114.964 114.554 0.021 0.000 3.215 167 T HA 0.337 4.678 4.350 -0.016 0.000 0.271 167 T C -0.257 174.461 174.700 0.030 0.000 1.012 167 T CA -0.411 61.705 62.100 0.027 0.000 0.899 167 T CB -0.089 68.794 68.868 0.024 0.000 1.089 167 T HN 0.497 nan 8.240 nan 0.000 0.552 168 D N 0.550 120.966 120.400 0.028 0.000 3.407 168 D HA 0.143 4.774 4.640 -0.016 0.000 0.291 168 D C 1.065 177.383 176.300 0.030 0.000 1.309 168 D CA -0.441 53.580 54.000 0.035 0.000 0.747 168 D CB 0.074 40.893 40.800 0.032 0.000 1.343 168 D HN 0.124 nan 8.370 nan 0.000 0.631 169 L N 0.642 121.883 121.223 0.029 0.000 1.991 169 L HA -0.223 4.108 4.340 -0.016 0.000 0.221 169 L C 1.004 177.865 176.870 -0.015 0.000 1.079 169 L CA 2.079 56.912 54.840 -0.012 0.000 0.778 169 L CB -0.186 41.873 42.059 0.001 0.000 0.893 169 L HN 0.261 nan 8.230 nan 0.000 0.437 170 D N -0.183 120.279 120.400 0.103 0.000 2.149 170 D HA -0.222 4.408 4.640 -0.016 0.000 0.194 170 D C 1.826 178.194 176.300 0.114 0.000 1.001 170 D CA 1.401 55.523 54.000 0.203 0.000 0.849 170 D CB -0.445 40.487 40.800 0.220 0.000 0.939 170 D HN 0.422 nan 8.370 nan 0.000 0.449 171 N N 0.859 119.602 118.700 0.071 0.000 2.331 171 N HA -0.097 4.633 4.740 -0.016 0.000 0.180 171 N C 0.559 176.082 175.510 0.022 0.000 1.019 171 N CA 1.161 54.242 53.050 0.052 0.000 0.881 171 N CB 0.057 38.572 38.487 0.046 0.000 0.972 171 N HN 0.404 nan 8.380 nan 0.000 0.435 172 D N -1.176 119.221 120.400 -0.005 0.000 2.563 172 D HA 0.109 4.739 4.640 -0.016 0.000 0.237 172 D C 1.257 177.515 176.300 -0.070 0.000 1.282 172 D CA -0.272 53.713 54.000 -0.025 0.000 0.816 172 D CB -0.459 40.333 40.800 -0.014 0.000 1.066 172 D HN 0.119 nan 8.370 nan 0.000 0.501 173 I N 0.684 121.182 120.570 -0.120 0.000 2.353 173 I HA -0.215 3.946 4.170 -0.016 0.000 0.248 173 I C 0.705 176.691 176.117 -0.219 0.000 1.119 173 I CA 1.396 62.561 61.300 -0.226 0.000 1.417 173 I CB 0.246 37.982 38.000 -0.440 0.000 1.078 173 I HN -0.186 nan 8.210 nan 0.000 0.421 174 D N 0.894 121.193 120.400 -0.169 0.000 2.123 174 D HA -0.257 4.374 4.640 -0.016 0.000 0.196 174 D C 1.952 178.200 176.300 -0.087 0.000 0.992 174 D CA 1.552 55.467 54.000 -0.142 0.000 0.833 174 D CB -0.191 40.580 40.800 -0.048 0.000 0.954 174 D HN 0.461 nan 8.370 nan 0.000 0.455 175 E N 0.091 120.258 120.200 -0.056 0.000 2.106 175 E HA -0.076 4.265 4.350 -0.016 0.000 0.192 175 E C 2.099 178.684 176.600 -0.025 0.000 0.984 175 E CA 0.450 56.833 56.400 -0.028 0.000 0.806 175 E CB -0.114 29.577 29.700 -0.016 0.000 0.750 175 E HN 0.272 nan 8.360 nan 0.000 0.458 176 L N 0.585 121.779 121.223 -0.049 0.000 2.141 176 L HA -0.141 4.189 4.340 -0.016 0.000 0.209 176 L C 2.306 179.172 176.870 -0.006 0.000 1.094 176 L CA 0.841 55.661 54.840 -0.033 0.000 0.763 176 L CB -0.223 41.789 42.059 -0.077 0.000 0.908 176 L HN 0.175 nan 8.230 nan 0.000 0.437 177 I N -0.794 119.744 120.570 -0.054 0.000 2.315 177 I HA -0.273 3.887 4.170 -0.016 0.000 0.248 177 I C 2.510 178.657 176.117 0.050 0.000 1.117 177 I CA 1.154 62.444 61.300 -0.016 0.000 1.404 177 I CB -0.172 37.767 38.000 -0.101 0.000 1.071 177 I HN 0.366 nan 8.210 nan 0.000 0.419 178 Q N 0.578 120.388 119.800 0.017 0.000 2.016 178 Q HA -0.202 4.129 4.340 -0.016 0.000 0.200 178 Q C 2.092 178.113 176.000 0.035 0.000 0.978 178 Q CA 1.402 57.217 55.803 0.021 0.000 0.833 178 Q CB -0.123 28.618 28.738 0.005 0.000 0.895 178 Q HN 0.497 nan 8.270 nan 0.000 0.427 179 E N 0.100 120.326 120.200 0.044 0.000 2.118 179 E HA -0.212 4.129 4.350 -0.016 0.000 0.195 179 E C 1.732 178.376 176.600 0.073 0.000 0.992 179 E CA 0.969 57.398 56.400 0.048 0.000 0.804 179 E CB -0.171 29.560 29.700 0.051 0.000 0.741 179 E HN 0.256 nan 8.360 nan 0.000 0.458 180 F N 1.962 121.890 119.950 -0.035 0.000 2.163 180 F HA -0.066 4.455 4.527 -0.011 0.000 0.297 180 F C 2.015 177.795 175.800 -0.033 0.000 1.094 180 F CA 1.208 59.188 58.000 -0.034 0.000 1.290 180 F CB 0.122 39.097 39.000 -0.041 0.000 1.017 180 F HN -0.121 nan 8.300 nan 0.000 0.483 181 E N -0.059 120.150 120.200 0.015 0.000 2.153 181 E HA -0.226 4.114 4.350 -0.016 0.000 0.194 181 E C 1.924 178.446 176.600 -0.130 0.000 0.988 181 E CA 1.608 57.966 56.400 -0.070 0.000 0.811 181 E CB -0.177 29.524 29.700 0.002 0.000 0.746 181 E HN 0.602 nan 8.360 nan 0.000 0.466 182 E N 0.074 120.214 120.200 -0.100 0.000 2.170 182 E HA -0.042 4.298 4.350 -0.016 0.000 0.191 182 E C 2.094 178.620 176.600 -0.123 0.000 0.981 182 E CA 0.079 56.425 56.400 -0.090 0.000 0.830 182 E CB 0.142 29.813 29.700 -0.049 0.000 0.775 182 E HN -0.008 nan 8.360 nan 0.000 0.470 183 R N 0.856 121.256 120.500 -0.168 0.000 2.153 183 R HA 0.037 4.368 4.340 -0.016 0.000 0.218 183 R C 1.373 177.521 176.300 -0.254 0.000 1.072 183 R CA 0.743 56.736 56.100 -0.178 0.000 0.990 183 R CB 0.294 30.505 30.300 -0.150 0.000 0.889 183 R HN -0.007 nan 8.270 nan 0.000 0.452 184 R N 0.253 120.522 120.500 -0.386 0.000 2.476 184 R HA 0.132 4.462 4.340 -0.016 0.000 0.276 184 R C -0.256 175.891 176.300 -0.256 0.000 0.941 184 R CA -0.204 55.657 56.100 -0.398 0.000 1.088 184 R CB 0.486 30.339 30.300 -0.746 0.000 1.216 184 R HN 0.022 nan 8.270 nan 0.000 0.533 185 K N 1.400 121.680 120.400 -0.200 0.000 4.007 185 K HA -0.235 4.076 4.320 -0.016 0.000 0.279 185 K C -0.318 176.219 176.600 -0.106 0.000 0.919 185 K CA 0.807 57.019 56.287 -0.125 0.000 0.800 185 K CB -0.586 31.857 32.500 -0.096 0.000 1.572 185 K HN 0.186 nan 8.250 nan 0.000 0.443 186 R N -0.826 119.613 120.500 -0.101 0.000 2.906 186 R HA 0.639 4.969 4.340 -0.016 0.000 0.258 186 R C -1.088 175.194 176.300 -0.030 0.000 1.156 186 R CA -1.050 55.016 56.100 -0.057 0.000 0.996 186 R CB 1.913 32.188 30.300 -0.041 0.000 1.259 186 R HN -0.002 nan 8.270 nan 0.000 0.462 187 V N 2.809 122.712 119.914 -0.018 0.000 2.409 187 V HA 0.372 4.483 4.120 -0.016 0.000 0.290 187 V C -0.689 175.394 176.094 -0.018 0.000 1.017 187 V CA -0.661 61.628 62.300 -0.019 0.000 0.841 187 V CB 1.685 33.488 31.823 -0.034 0.000 1.003 187 V HN 0.467 nan 8.190 nan 0.000 0.426 188 I N 5.949 126.520 120.570 0.002 0.000 2.310 188 I HA 0.327 4.487 4.170 -0.016 0.000 0.287 188 I C 0.306 176.402 176.117 -0.034 0.000 1.073 188 I CA -0.265 61.033 61.300 -0.004 0.000 1.216 188 I CB 0.884 38.910 38.000 0.044 0.000 1.415 188 I HN 0.424 nan 8.210 nan 0.000 0.480 189 L N 5.564 126.701 121.223 -0.144 0.000 2.499 189 L HA 0.059 4.389 4.340 -0.016 0.000 0.281 189 L C 0.025 176.889 176.870 -0.009 0.000 1.234 189 L CA 0.526 55.236 54.840 -0.217 0.000 0.839 189 L CB 0.049 41.684 42.059 -0.706 0.000 1.104 189 L HN 0.573 nan 8.230 nan 0.000 0.500 190 H N 1.088 120.172 119.070 0.023 0.000 2.954 190 H HA 0.527 5.073 4.556 -0.017 0.000 0.361 190 H C -1.435 174.006 175.328 0.188 0.000 1.122 190 H CA -0.425 55.703 56.048 0.133 0.000 1.217 190 H CB 1.809 31.616 29.762 0.074 0.000 1.776 190 H HN 0.533 nan 8.280 nan 0.000 0.533 191 S N 2.666 118.093 115.700 -0.456 0.000 2.569 191 S HA 0.546 5.007 4.470 -0.016 0.000 0.280 191 S C -1.347 172.881 174.600 -0.621 0.000 1.111 191 S CA -0.615 57.316 58.200 -0.447 0.000 0.887 191 S CB 1.756 64.832 63.200 -0.206 0.000 1.095 191 S HN 0.564 nan 8.310 nan 0.000 0.476 192 V N 2.343 121.972 119.914 -0.475 0.000 2.349 192 V HA 0.585 4.695 4.120 -0.016 0.000 0.284 192 V C -0.779 174.962 176.094 -0.589 0.000 1.014 192 V CA -0.855 61.118 62.300 -0.545 0.000 0.826 192 V CB 0.459 32.005 31.823 -0.460 0.000 1.009 192 V HN 0.552 nan 8.190 nan 0.000 0.431 193 L N 3.566 124.408 121.223 -0.635 0.000 2.347 193 L HA 0.741 5.072 4.340 -0.016 0.000 0.268 193 L C -0.413 175.933 176.870 -0.873 0.000 1.019 193 L CA -0.729 53.789 54.840 -0.535 0.000 0.806 193 L CB 1.102 42.966 42.059 -0.325 0.000 1.339 193 L HN 0.483 nan 8.230 nan 0.000 0.463 194 F N -1.097 118.710 119.950 -0.238 0.000 2.563 194 F HA 0.557 5.075 4.527 -0.015 0.000 0.316 194 F C -0.063 175.631 175.800 -0.177 0.000 1.076 194 F CA -0.599 57.282 58.000 -0.199 0.000 0.921 194 F CB 1.572 40.513 39.000 -0.099 0.000 1.209 194 F HN 0.125 nan 8.300 nan 0.000 0.462 195 Y N 0.000 120.384 120.300 0.140 0.000 2.660 195 Y HA 0.000 4.541 4.550 -0.016 0.000 0.201 195 Y CA 0.000 58.136 58.100 0.060 0.000 1.940 195 Y CB 0.000 38.475 38.460 0.026 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758