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 3kxk_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTAALFVSKE FEEEAIALVE GANYKVTSIY KLPKSPNVKF YIQYDKLQQI DATA SEQUENCE KNDEEISTLI IFEQLKPRHF INIRRELKGK EVLDKILLLL EIFALHAGSK DATA SEQUENCE EAKMQIELAR LKYELPIIKE TXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXNIPS IGIVGYTNSG KTSLFNSLTG DATA SEQUENCE LXXXXXXXXX XXXSPKRYAI PINNRKIMLV DTVPFIRGIP PQIVDAFFVT DATA SEQUENCE LSEAKYSDAL ILVIDSTFSE NLLIETLQSS FEILREIGVS GKPILVTLNK DATA SEQUENCE IDKINGDLYK KLDLVEKLSK ELYSPIFDVI PISALKRTNL ELLRDKIYQL DATA SEQUENCE ATQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.623 176.600 0.038 0.000 0.988 2 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 2 K CB 0.000 32.357 32.500 -0.239 0.000 1.064 3 T N 0.336 114.946 114.554 0.093 0.000 2.847 3 T HA 0.886 5.236 4.350 0.001 0.000 0.279 3 T C 0.055 174.880 174.700 0.209 0.000 0.984 3 T CA -0.344 61.833 62.100 0.128 0.000 0.988 3 T CB 1.710 70.628 68.868 0.083 0.000 1.040 3 T HN 0.609 nan 8.240 nan 0.000 0.528 4 A N 0.001 122.923 122.820 0.170 0.000 2.589 4 A HA 0.791 5.111 4.320 0.001 0.000 0.296 4 A C -0.807 176.844 177.584 0.112 0.000 1.062 4 A CA -0.750 51.377 52.037 0.151 0.000 0.686 4 A CB 1.113 20.194 19.000 0.135 0.000 1.282 4 A HN 1.537 nan 8.150 nan 0.000 0.404 5 A N 1.090 123.990 122.820 0.133 0.000 2.273 5 A HA 0.652 4.973 4.320 0.001 0.000 0.315 5 A C -0.895 176.812 177.584 0.205 0.000 1.256 5 A CA -0.379 51.762 52.037 0.174 0.000 0.851 5 A CB 0.444 19.599 19.000 0.259 0.000 1.172 5 A HN 1.684 nan 8.150 nan 0.000 0.508 6 L N 2.570 123.854 121.223 0.102 0.000 2.309 6 L HA 0.761 5.101 4.340 0.001 0.000 0.282 6 L C -1.398 175.502 176.870 0.050 0.000 1.036 6 L CA -0.416 54.498 54.840 0.123 0.000 0.806 6 L CB 0.649 42.734 42.059 0.043 0.000 1.220 6 L HN 0.537 nan 8.230 nan 0.000 0.429 7 F N 5.552 125.595 119.950 0.155 0.000 2.434 7 F HA 0.597 5.124 4.527 0.001 0.000 0.367 7 F C -0.265 175.639 175.800 0.175 0.000 1.093 7 F CA -0.633 57.475 58.000 0.180 0.000 1.085 7 F CB 1.715 40.806 39.000 0.153 0.000 1.322 7 F HN 0.307 nan 8.300 nan 0.000 0.452 8 V N 2.996 123.056 119.914 0.243 0.000 2.841 8 V HA 0.582 4.703 4.120 0.001 0.000 0.310 8 V C -0.350 175.854 176.094 0.183 0.000 1.090 8 V CA -0.688 61.744 62.300 0.220 0.000 0.930 8 V CB 2.363 34.230 31.823 0.074 0.000 1.014 8 V HN 0.652 nan 8.190 nan 0.000 0.425 9 S N 4.861 120.709 115.700 0.246 0.000 2.573 9 S HA 0.219 4.689 4.470 0.001 0.000 0.277 9 S C 0.941 175.602 174.600 0.101 0.000 1.346 9 S CA 0.022 58.340 58.200 0.197 0.000 1.034 9 S CB 0.690 64.058 63.200 0.281 0.000 0.879 9 S HN 0.834 nan 8.310 nan 0.000 0.528 10 K N 1.404 121.832 120.400 0.046 0.000 2.113 10 K HA -0.221 4.099 4.320 0.001 0.000 0.208 10 K C 2.267 178.837 176.600 -0.050 0.000 1.047 10 K CA 2.015 58.299 56.287 -0.006 0.000 0.928 10 K CB -0.270 32.223 32.500 -0.013 0.000 0.716 10 K HN 0.924 nan 8.250 nan 0.000 0.446 11 E N 0.190 120.330 120.200 -0.099 0.000 2.046 11 E HA -0.138 4.213 4.350 0.001 0.000 0.190 11 E C 1.390 177.802 176.600 -0.312 0.000 0.982 11 E CA 0.969 57.211 56.400 -0.262 0.000 0.800 11 E CB -0.302 29.134 29.700 -0.440 0.000 0.756 11 E HN 0.234 nan 8.360 nan 0.000 0.449 12 F N 1.611 121.551 119.950 -0.017 0.000 2.797 12 F HA 0.197 4.724 4.527 0.001 0.000 0.302 12 F C 2.107 177.766 175.800 -0.235 0.000 1.130 12 F CA 0.214 58.161 58.000 -0.087 0.000 1.387 12 F CB 0.085 39.095 39.000 0.016 0.000 1.107 12 F HN 0.086 nan 8.300 nan 0.000 0.577 13 E N 1.010 121.197 120.200 -0.022 0.000 2.110 13 E HA -0.265 4.086 4.350 0.001 0.000 0.193 13 E C 2.174 178.714 176.600 -0.100 0.000 0.988 13 E CA 1.410 57.763 56.400 -0.078 0.000 0.804 13 E CB -0.036 29.637 29.700 -0.045 0.000 0.745 13 E HN 0.559 nan 8.360 nan 0.000 0.458 14 E N 0.191 120.351 120.200 -0.066 0.000 2.051 14 E HA -0.276 4.074 4.350 0.001 0.000 0.192 14 E C 1.971 178.542 176.600 -0.047 0.000 0.991 14 E CA 1.501 57.875 56.400 -0.043 0.000 0.799 14 E CB -0.004 29.687 29.700 -0.015 0.000 0.748 14 E HN 0.155 nan 8.360 nan 0.000 0.449 15 E N 0.315 120.481 120.200 -0.057 0.000 2.047 15 E HA -0.140 4.211 4.350 0.001 0.000 0.191 15 E C 1.768 178.255 176.600 -0.189 0.000 0.987 15 E CA 1.502 57.870 56.400 -0.053 0.000 0.799 15 E CB -0.333 29.389 29.700 0.036 0.000 0.752 15 E HN 0.338 nan 8.360 nan 0.000 0.449 16 A N 0.783 123.319 122.820 -0.472 0.000 1.865 16 A HA -0.185 4.135 4.320 0.001 0.000 0.217 16 A C 2.366 179.845 177.584 -0.176 0.000 1.191 16 A CA 1.773 53.475 52.037 -0.557 0.000 0.623 16 A CB -0.931 17.615 19.000 -0.757 0.000 0.826 16 A HN 0.367 nan 8.150 nan 0.000 0.444 17 I N -0.166 120.329 120.570 -0.126 0.000 2.194 17 I HA -0.359 3.811 4.170 0.001 0.000 0.246 17 I C 2.977 179.089 176.117 -0.008 0.000 1.093 17 I CA 1.284 62.554 61.300 -0.049 0.000 1.355 17 I CB -0.461 37.512 38.000 -0.045 0.000 1.046 17 I HN 0.394 nan 8.210 nan 0.000 0.413 18 A N 1.011 123.827 122.820 -0.006 0.000 1.877 18 A HA -0.155 4.165 4.320 0.001 0.000 0.216 18 A C 2.304 179.924 177.584 0.061 0.000 1.186 18 A CA 1.431 53.487 52.037 0.031 0.000 0.620 18 A CB -0.854 18.170 19.000 0.039 0.000 0.822 18 A HN 0.382 nan 8.150 nan 0.000 0.443 19 L N -0.543 120.718 121.223 0.063 0.000 2.017 19 L HA -0.173 4.167 4.340 0.001 0.000 0.208 19 L C 2.551 179.490 176.870 0.114 0.000 1.073 19 L CA 1.188 56.092 54.840 0.108 0.000 0.745 19 L CB -0.704 41.441 42.059 0.143 0.000 0.894 19 L HN 0.248 nan 8.230 nan 0.000 0.432 20 V N -0.035 119.928 119.914 0.083 0.000 2.261 20 V HA -0.289 3.832 4.120 0.001 0.000 0.246 20 V C 2.392 178.585 176.094 0.166 0.000 1.047 20 V CA 1.982 64.338 62.300 0.094 0.000 1.015 20 V CB -0.551 31.299 31.823 0.046 0.000 0.642 20 V HN 0.461 nan 8.190 nan 0.000 0.446 21 E N 0.366 120.635 120.200 0.116 0.000 2.110 21 E HA -0.159 4.191 4.350 0.001 0.000 0.193 21 E C 2.279 178.947 176.600 0.112 0.000 0.988 21 E CA 1.217 57.682 56.400 0.108 0.000 0.804 21 E CB -0.498 29.241 29.700 0.066 0.000 0.745 21 E HN 0.653 nan 8.360 nan 0.000 0.458 22 G N 0.848 109.719 108.800 0.118 0.000 2.471 22 G HA2 -0.137 3.823 3.960 0.001 0.000 0.219 22 G HA3 -0.137 3.823 3.960 0.001 0.000 0.219 22 G C 1.290 176.274 174.900 0.140 0.000 1.125 22 G CA 0.557 45.733 45.100 0.125 0.000 0.775 22 G HN 0.292 nan 8.290 nan 0.000 0.548 23 A N 0.428 123.364 122.820 0.192 0.000 2.411 23 A HA 0.349 4.670 4.320 0.001 0.000 0.251 23 A C 1.115 178.800 177.584 0.169 0.000 1.317 23 A CA 0.227 52.408 52.037 0.239 0.000 0.904 23 A CB -0.320 18.899 19.000 0.365 0.000 0.993 23 A HN 0.227 nan 8.150 nan 0.000 0.504 24 N N -2.010 116.730 118.700 0.068 0.000 2.741 24 N HA -0.187 4.553 4.740 0.001 0.000 0.251 24 N C -0.955 174.467 175.510 -0.148 0.000 1.112 24 N CA 1.241 54.257 53.050 -0.057 0.000 0.750 24 N CB -2.149 36.261 38.487 -0.130 0.000 1.119 24 N HN 0.656 nan 8.380 nan 0.000 0.561 25 Y N 0.559 120.876 120.300 0.028 0.000 2.361 25 Y HA 0.387 4.937 4.550 0.000 0.000 0.332 25 Y C 1.027 176.942 175.900 0.025 0.000 1.101 25 Y CA -0.530 57.589 58.100 0.031 0.000 1.137 25 Y CB 1.267 39.752 38.460 0.042 0.000 1.207 25 Y HN -0.232 nan 8.280 nan 0.000 0.463 26 K N 2.526 123.028 120.400 0.169 0.000 2.234 26 K HA 0.355 4.676 4.320 0.001 0.000 0.277 26 K C -0.983 175.679 176.600 0.103 0.000 1.038 26 K CA -0.636 55.712 56.287 0.101 0.000 0.888 26 K CB 1.264 33.798 32.500 0.057 0.000 1.091 26 K HN 0.369 nan 8.250 nan 0.000 0.467 27 V N 4.257 124.212 119.914 0.068 0.000 2.302 27 V HA -0.061 4.060 4.120 0.001 0.000 0.244 27 V C 1.522 177.624 176.094 0.013 0.000 1.160 27 V CA 0.363 62.685 62.300 0.038 0.000 1.127 27 V CB -0.603 31.226 31.823 0.010 0.000 1.253 27 V HN 0.927 nan 8.190 nan 0.000 0.496 28 T N -0.214 114.356 114.554 0.025 0.000 3.014 28 T HA 0.074 4.424 4.350 0.001 0.000 0.263 28 T C 0.745 175.429 174.700 -0.027 0.000 1.078 28 T CA 0.584 62.689 62.100 0.009 0.000 1.135 28 T CB 0.145 69.033 68.868 0.034 0.000 0.895 28 T HN 0.712 nan 8.240 nan 0.000 0.480 29 S N 0.040 115.715 115.700 -0.041 0.000 2.556 29 S HA 0.749 5.219 4.470 0.001 0.000 0.271 29 S C -1.339 173.120 174.600 -0.235 0.000 1.135 29 S CA -1.153 56.960 58.200 -0.145 0.000 0.858 29 S CB 1.665 64.843 63.200 -0.037 0.000 1.114 29 S HN 0.323 nan 8.310 nan 0.000 0.468 30 I N 1.757 122.024 120.570 -0.504 0.000 2.686 30 I HA 0.569 4.739 4.170 0.001 0.000 0.295 30 I C -1.608 174.013 176.117 -0.827 0.000 1.114 30 I CA -0.741 60.281 61.300 -0.464 0.000 1.038 30 I CB 2.113 39.951 38.000 -0.271 0.000 1.238 30 I HN 0.744 nan 8.210 nan 0.000 0.420 31 Y N 3.145 123.185 120.300 -0.433 0.000 2.588 31 Y HA 0.463 5.014 4.550 0.000 0.000 0.343 31 Y C -0.008 175.793 175.900 -0.164 0.000 1.065 31 Y CA -0.997 56.859 58.100 -0.406 0.000 1.038 31 Y CB 1.789 39.726 38.460 -0.871 0.000 1.297 31 Y HN 0.364 nan 8.280 nan 0.000 0.467 32 K N 0.454 120.935 120.400 0.135 0.000 2.525 32 K HA 0.448 4.768 4.320 0.001 0.000 0.262 32 K C -1.353 175.395 176.600 0.247 0.000 1.049 32 K CA -0.717 55.660 56.287 0.149 0.000 0.961 32 K CB 0.233 32.797 32.500 0.107 0.000 1.258 32 K HN 0.255 nan 8.250 nan 0.000 0.501 33 L N 2.489 123.830 121.223 0.197 0.000 2.272 33 L HA 0.269 4.610 4.340 0.001 0.000 0.289 33 L C -2.178 174.759 176.870 0.111 0.000 1.032 33 L CA -2.044 52.913 54.840 0.196 0.000 0.810 33 L CB 0.732 42.904 42.059 0.187 0.000 1.205 33 L HN 0.422 nan 8.230 nan 0.000 0.422 34 P HA 0.013 nan 4.420 nan 0.000 0.257 34 P C 0.407 177.685 177.300 -0.036 0.000 1.189 34 P CA 0.065 63.159 63.100 -0.009 0.000 0.780 34 P CB 0.372 32.011 31.700 -0.102 0.000 0.772 35 K N 1.791 122.189 120.400 -0.003 0.000 2.071 35 K HA -0.154 4.166 4.320 0.001 0.000 0.217 35 K C 0.926 177.508 176.600 -0.031 0.000 1.054 35 K CA 1.957 58.241 56.287 -0.004 0.000 0.937 35 K CB -0.371 32.132 32.500 0.006 0.000 0.719 35 K HN 0.592 nan 8.250 nan 0.000 0.454 36 S N 1.245 116.915 115.700 -0.050 0.000 2.426 36 S HA 0.351 4.821 4.470 0.001 0.000 0.236 36 S C -2.707 171.815 174.600 -0.130 0.000 1.368 36 S CA -1.757 56.402 58.200 -0.069 0.000 1.154 36 S CB 1.230 64.407 63.200 -0.038 0.000 1.037 36 S HN -0.123 nan 8.310 nan 0.000 0.481 37 P HA 0.025 nan 4.420 nan 0.000 0.264 37 P C 0.257 177.400 177.300 -0.262 0.000 1.179 37 P CA 0.047 62.867 63.100 -0.467 0.000 0.763 37 P CB 0.387 31.592 31.700 -0.825 0.000 0.806 38 N N 1.536 120.113 118.700 -0.205 0.000 2.371 38 N HA -0.019 4.722 4.740 0.001 0.000 0.243 38 N C 0.929 176.479 175.510 0.067 0.000 1.287 38 N CA -0.003 53.037 53.050 -0.017 0.000 0.911 38 N CB 0.766 39.309 38.487 0.094 0.000 1.142 38 N HN -0.033 nan 8.380 nan 0.000 0.451 39 V N 2.635 122.589 119.914 0.066 0.000 2.599 39 V HA -0.043 4.077 4.120 0.001 0.000 0.245 39 V C 2.056 178.140 176.094 -0.017 0.000 1.046 39 V CA 1.322 63.657 62.300 0.058 0.000 1.065 39 V CB -0.175 31.635 31.823 -0.022 0.000 0.703 39 V HN 0.640 nan 8.190 nan 0.000 0.464 40 K N -0.519 119.803 120.400 -0.130 0.000 2.099 40 K HA 0.122 4.443 4.320 0.001 0.000 0.203 40 K C 1.550 177.887 176.600 -0.438 0.000 1.047 40 K CA 1.264 57.265 56.287 -0.476 0.000 0.963 40 K CB -0.008 31.988 32.500 -0.839 0.000 0.759 40 K HN 0.426 nan 8.250 nan 0.000 0.451 41 F N -1.671 118.403 119.950 0.207 0.000 2.682 41 F HA 0.209 4.736 4.527 0.000 0.000 0.308 41 F C 0.764 176.656 175.800 0.154 0.000 1.093 41 F CA -0.668 57.440 58.000 0.181 0.000 1.244 41 F CB 0.077 39.136 39.000 0.099 0.000 1.052 41 F HN 0.039 nan 8.300 nan 0.000 0.573 42 Y N 0.996 121.355 120.300 0.098 0.000 2.742 42 Y HA -0.419 4.132 4.550 0.001 0.000 0.485 42 Y C 0.625 176.450 175.900 -0.124 0.000 1.119 42 Y CA 1.040 59.016 58.100 -0.207 0.000 2.917 42 Y CB -1.208 36.877 38.460 -0.626 0.000 0.951 42 Y HN 0.022 nan 8.280 nan 0.000 0.562 43 I N 1.413 121.996 120.570 0.022 0.000 2.612 43 I HA 0.439 4.609 4.170 0.001 0.000 0.295 43 I C 0.353 176.444 176.117 -0.043 0.000 1.011 43 I CA -0.985 60.233 61.300 -0.136 0.000 1.326 43 I CB 0.914 38.657 38.000 -0.429 0.000 1.427 43 I HN 0.227 nan 8.210 nan 0.000 0.537 44 Q N 2.785 122.554 119.800 -0.052 0.000 2.315 44 Q HA -0.003 4.338 4.340 0.001 0.000 0.289 44 Q C 0.310 176.296 176.000 -0.023 0.000 1.044 44 Q CA 0.550 56.358 55.803 0.010 0.000 0.920 44 Q CB 0.212 28.955 28.738 0.009 0.000 1.214 44 Q HN 0.712 nan 8.270 nan 0.000 0.392 45 Y N 2.782 123.015 120.300 -0.112 0.000 2.165 45 Y HA -0.340 4.210 4.550 0.000 0.000 0.286 45 Y C 1.685 177.456 175.900 -0.216 0.000 1.155 45 Y CA 2.261 60.194 58.100 -0.278 0.000 1.164 45 Y CB 0.214 38.534 38.460 -0.233 0.000 0.978 45 Y HN 0.907 nan 8.280 nan 0.000 0.513 46 D N 0.011 120.356 120.400 -0.092 0.000 2.104 46 D HA -0.241 4.400 4.640 0.001 0.000 0.194 46 D C 1.697 177.880 176.300 -0.196 0.000 0.994 46 D CA 1.893 55.812 54.000 -0.136 0.000 0.830 46 D CB -0.658 40.127 40.800 -0.024 0.000 0.959 46 D HN 0.373 nan 8.370 nan 0.000 0.452 47 K N -0.341 119.964 120.400 -0.158 0.000 2.057 47 K HA -0.082 4.239 4.320 0.001 0.000 0.207 47 K C 2.276 178.748 176.600 -0.214 0.000 1.049 47 K CA 0.698 56.888 56.287 -0.162 0.000 0.931 47 K CB -0.257 32.172 32.500 -0.118 0.000 0.714 47 K HN 0.080 nan 8.250 nan 0.000 0.440 48 L N 1.609 122.646 121.223 -0.309 0.000 2.012 48 L HA -0.230 4.110 4.340 0.001 0.000 0.210 48 L C 2.150 178.799 176.870 -0.368 0.000 1.073 48 L CA 1.817 56.442 54.840 -0.359 0.000 0.748 48 L CB -0.399 41.359 42.059 -0.502 0.000 0.891 48 L HN 0.156 nan 8.230 nan 0.000 0.431 49 Q N -0.704 118.794 119.800 -0.504 0.000 2.167 49 Q HA -0.239 4.102 4.340 0.001 0.000 0.202 49 Q C 2.205 178.077 176.000 -0.212 0.000 0.970 49 Q CA 1.593 57.154 55.803 -0.403 0.000 0.855 49 Q CB -0.355 28.093 28.738 -0.484 0.000 0.911 49 Q HN 0.649 nan 8.270 nan 0.000 0.438 50 Q N 0.742 120.438 119.800 -0.174 0.000 2.084 50 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 50 Q C 1.855 177.822 176.000 -0.054 0.000 0.978 50 Q CA 1.238 56.989 55.803 -0.088 0.000 0.844 50 Q CB -0.213 28.485 28.738 -0.066 0.000 0.898 50 Q HN 0.258 nan 8.270 nan 0.000 0.426 51 I N 0.823 121.354 120.570 -0.065 0.000 2.226 51 I HA -0.225 3.945 4.170 0.001 0.000 0.245 51 I C 2.276 178.378 176.117 -0.025 0.000 1.100 51 I CA 1.595 62.887 61.300 -0.014 0.000 1.374 51 I CB -1.212 36.787 38.000 -0.000 0.000 1.057 51 I HN 0.393 nan 8.210 nan 0.000 0.413 52 K N 1.201 121.558 120.400 -0.071 0.000 2.097 52 K HA -0.136 4.185 4.320 0.001 0.000 0.206 52 K C 0.527 177.104 176.600 -0.038 0.000 1.049 52 K CA 1.183 57.434 56.287 -0.060 0.000 0.933 52 K CB 0.047 32.486 32.500 -0.103 0.000 0.717 52 K HN 0.241 nan 8.250 nan 0.000 0.442 53 N N 2.209 120.881 118.700 -0.046 0.000 3.250 53 N HA 0.030 4.770 4.740 0.001 0.000 0.307 53 N C -1.388 174.117 175.510 -0.008 0.000 1.355 53 N CA 0.235 53.269 53.050 -0.027 0.000 1.192 53 N CB 0.658 39.124 38.487 -0.035 0.000 1.478 53 N HN 0.191 nan 8.380 nan 0.000 0.543 54 D N -0.239 120.163 120.400 0.003 0.000 2.354 54 D HA 0.066 4.706 4.640 0.001 0.000 0.230 54 D C 0.234 176.547 176.300 0.022 0.000 1.361 54 D CA -0.251 53.759 54.000 0.017 0.000 0.992 54 D CB 0.722 41.539 40.800 0.030 0.000 1.409 54 D HN 0.051 nan 8.370 nan 0.000 0.573 55 E N 1.238 121.449 120.200 0.018 0.000 2.515 55 E HA -0.081 4.269 4.350 0.001 0.000 0.201 55 E C 0.599 177.214 176.600 0.026 0.000 1.071 55 E CA 0.624 57.036 56.400 0.020 0.000 0.880 55 E CB 0.489 30.198 29.700 0.015 0.000 0.828 55 E HN 0.534 nan 8.360 nan 0.000 0.540 56 E N 0.233 120.451 120.200 0.029 0.000 2.479 56 E HA 0.030 4.380 4.350 0.001 0.000 0.193 56 E C -0.010 176.618 176.600 0.046 0.000 1.049 56 E CA 0.083 56.503 56.400 0.033 0.000 0.870 56 E CB 0.560 30.277 29.700 0.028 0.000 0.944 56 E HN 0.104 nan 8.360 nan 0.000 0.492 57 I N 0.988 121.589 120.570 0.053 0.000 2.389 57 I HA 0.056 4.226 4.170 0.001 0.000 0.288 57 I C 0.975 177.135 176.117 0.071 0.000 0.999 57 I CA -0.190 61.153 61.300 0.071 0.000 1.129 57 I CB 1.516 39.563 38.000 0.079 0.000 1.288 57 I HN -0.109 nan 8.210 nan 0.000 0.444 58 S N 2.487 118.241 115.700 0.090 0.000 2.526 58 S HA 0.254 4.724 4.470 0.001 0.000 0.220 58 S C 0.498 175.172 174.600 0.123 0.000 1.017 58 S CA -0.083 58.173 58.200 0.092 0.000 0.930 58 S CB 0.461 63.712 63.200 0.084 0.000 0.856 58 S HN 0.619 nan 8.310 nan 0.000 0.497 59 T N 2.610 117.251 114.554 0.144 0.000 3.172 59 T HA 0.498 4.848 4.350 0.001 0.000 0.320 59 T C -1.723 173.040 174.700 0.104 0.000 1.085 59 T CA -0.498 61.691 62.100 0.147 0.000 1.052 59 T CB 1.895 70.917 68.868 0.256 0.000 1.107 59 T HN 0.231 nan 8.240 nan 0.000 0.458 60 L N 4.696 125.968 121.223 0.081 0.000 2.275 60 L HA 0.708 5.048 4.340 0.001 0.000 0.288 60 L C -1.160 175.741 176.870 0.051 0.000 1.046 60 L CA -0.364 54.529 54.840 0.088 0.000 0.805 60 L CB 0.252 42.344 42.059 0.056 0.000 1.193 60 L HN 0.647 nan 8.230 nan 0.000 0.426 61 I N 6.827 127.454 120.570 0.094 0.000 2.439 61 I HA 0.385 4.555 4.170 0.001 0.000 0.285 61 I C -0.769 175.440 176.117 0.154 0.000 1.021 61 I CA -0.399 60.934 61.300 0.054 0.000 1.091 61 I CB 1.594 39.582 38.000 -0.020 0.000 1.242 61 I HN 0.499 nan 8.210 nan 0.000 0.439 62 I N 5.760 126.363 120.570 0.055 0.000 2.355 62 I HA 0.215 4.385 4.170 0.001 0.000 0.288 62 I C -0.315 175.826 176.117 0.040 0.000 0.999 62 I CA -0.553 60.784 61.300 0.061 0.000 1.163 62 I CB 1.588 39.482 38.000 -0.176 0.000 1.316 62 I HN 0.493 nan 8.210 nan 0.000 0.454 63 F N 6.725 126.674 119.950 -0.001 0.000 2.662 63 F HA 0.262 4.790 4.527 0.001 0.000 0.365 63 F C 0.444 176.183 175.800 -0.101 0.000 1.222 63 F CA 0.614 58.587 58.000 -0.046 0.000 1.315 63 F CB -0.397 38.603 39.000 0.001 0.000 1.711 63 F HN 0.471 nan 8.300 nan 0.000 0.651 64 E N 0.857 120.861 120.200 -0.326 0.000 2.447 64 E HA 0.100 4.450 4.350 0.001 0.000 0.279 64 E C -1.557 174.834 176.600 -0.348 0.000 1.053 64 E CA -0.830 55.359 56.400 -0.352 0.000 0.840 64 E CB 1.639 31.171 29.700 -0.280 0.000 1.409 64 E HN 0.309 nan 8.360 nan 0.000 0.461 65 Q N 1.782 121.425 119.800 -0.262 0.000 2.390 65 Q HA 0.405 4.745 4.340 0.001 0.000 0.249 65 Q C -0.774 175.150 176.000 -0.127 0.000 0.996 65 Q CA -0.240 55.486 55.803 -0.128 0.000 0.899 65 Q CB 0.310 29.014 28.738 -0.057 0.000 1.216 65 Q HN 0.340 nan 8.270 nan 0.000 0.465 66 L N 3.667 124.832 121.223 -0.097 0.000 2.375 66 L HA 0.403 4.744 4.340 0.001 0.000 0.271 66 L C 0.282 177.280 176.870 0.214 0.000 1.107 66 L CA -0.905 53.838 54.840 -0.162 0.000 0.806 66 L CB 0.822 42.527 42.059 -0.589 0.000 1.146 66 L HN 0.471 nan 8.230 nan 0.000 0.447 67 K N 2.628 123.254 120.400 0.376 0.000 2.168 67 K HA 0.201 4.521 4.320 0.001 0.000 0.258 67 K C -1.630 175.094 176.600 0.207 0.000 1.010 67 K CA -1.938 54.490 56.287 0.234 0.000 0.929 67 K CB 0.564 33.134 32.500 0.117 0.000 0.998 67 K HN 0.184 nan 8.250 nan 0.000 0.479 68 P HA -0.221 nan 4.420 nan 0.000 0.216 68 P C 1.072 178.407 177.300 0.057 0.000 1.154 68 P CA 1.750 64.890 63.100 0.067 0.000 0.865 68 P CB 0.077 31.741 31.700 -0.060 0.000 0.789 69 R N -1.378 119.072 120.500 -0.084 0.000 2.120 69 R HA -0.174 4.167 4.340 0.001 0.000 0.234 69 R C 2.049 178.239 176.300 -0.184 0.000 1.123 69 R CA 1.419 57.416 56.100 -0.170 0.000 0.975 69 R CB -1.512 28.621 30.300 -0.278 0.000 0.866 69 R HN 0.295 nan 8.270 nan 0.000 0.446 70 H N 0.247 119.285 119.070 -0.054 0.000 2.321 70 H HA -0.074 4.482 4.556 0.000 0.000 0.300 70 H C 1.982 177.239 175.328 -0.118 0.000 1.087 70 H CA 1.695 57.668 56.048 -0.125 0.000 1.319 70 H CB -0.453 29.184 29.762 -0.209 0.000 1.379 70 H HN 0.197 nan 8.280 nan 0.000 0.501 71 F N 0.842 120.838 119.950 0.077 0.000 2.095 71 F HA -0.158 4.369 4.527 0.001 0.000 0.298 71 F C 2.758 178.573 175.800 0.025 0.000 1.104 71 F CA 0.864 58.884 58.000 0.034 0.000 1.232 71 F CB -0.644 38.350 39.000 -0.010 0.000 0.987 71 F HN 0.029 nan 8.300 nan 0.000 0.475 72 I N 0.102 120.778 120.570 0.177 0.000 2.127 72 I HA -0.371 3.799 4.170 0.001 0.000 0.241 72 I C 1.967 178.134 176.117 0.084 0.000 1.075 72 I CA 1.989 63.343 61.300 0.089 0.000 1.334 72 I CB -0.711 37.302 38.000 0.021 0.000 1.040 72 I HN 0.218 nan 8.210 nan 0.000 0.405 73 N N 0.848 119.577 118.700 0.048 0.000 2.106 73 N HA -0.117 4.623 4.740 0.001 0.000 0.188 73 N C 2.012 177.707 175.510 0.308 0.000 1.029 73 N CA 1.082 54.191 53.050 0.099 0.000 0.848 73 N CB -0.062 38.288 38.487 -0.228 0.000 1.007 73 N HN 0.253 nan 8.380 nan 0.000 0.423 74 I N 1.233 121.968 120.570 0.276 0.000 2.179 74 I HA -0.250 3.920 4.170 0.001 0.000 0.242 74 I C 2.316 178.520 176.117 0.146 0.000 1.088 74 I CA 1.223 62.662 61.300 0.232 0.000 1.357 74 I CB -0.227 37.832 38.000 0.098 0.000 1.051 74 I HN 0.110 nan 8.210 nan 0.000 0.409 75 R N 0.227 120.812 120.500 0.141 0.000 2.120 75 R HA -0.178 4.162 4.340 0.001 0.000 0.234 75 R C 2.383 178.745 176.300 0.104 0.000 1.123 75 R CA 1.100 57.272 56.100 0.120 0.000 0.975 75 R CB -0.323 30.057 30.300 0.135 0.000 0.866 75 R HN 0.178 nan 8.270 nan 0.000 0.446 76 R N 0.753 121.325 120.500 0.121 0.000 2.148 76 R HA -0.092 4.249 4.340 0.001 0.000 0.227 76 R C 1.674 178.042 176.300 0.114 0.000 1.103 76 R CA 1.218 57.384 56.100 0.111 0.000 0.983 76 R CB 0.135 30.507 30.300 0.121 0.000 0.874 76 R HN 0.146 nan 8.270 nan 0.000 0.451 77 E N -0.331 119.946 120.200 0.128 0.000 2.127 77 E HA -0.003 4.347 4.350 0.001 0.000 0.191 77 E C 1.934 178.549 176.600 0.025 0.000 0.964 77 E CA 0.630 57.077 56.400 0.078 0.000 0.832 77 E CB -0.013 29.715 29.700 0.046 0.000 0.790 77 E HN 0.325 nan 8.360 nan 0.000 0.465 78 L N 0.795 122.035 121.223 0.029 0.000 2.093 78 L HA -0.060 4.280 4.340 0.001 0.000 0.208 78 L C 0.542 177.428 176.870 0.027 0.000 1.085 78 L CA 0.632 55.482 54.840 0.016 0.000 0.755 78 L CB -0.465 41.611 42.059 0.028 0.000 0.904 78 L HN 0.025 nan 8.230 nan 0.000 0.435 79 K N 0.667 121.092 120.400 0.042 0.000 4.838 79 K HA -0.250 4.070 4.320 0.001 0.000 0.300 79 K C 0.668 177.288 176.600 0.034 0.000 0.861 79 K CA 0.229 56.539 56.287 0.039 0.000 0.929 79 K CB -1.531 30.990 32.500 0.035 0.000 1.772 79 K HN 0.701 nan 8.250 nan 0.000 0.422 80 G N 0.305 109.129 108.800 0.040 0.000 2.545 80 G HA2 -0.204 3.756 3.960 0.001 0.000 0.195 80 G HA3 -0.204 3.756 3.960 0.001 0.000 0.195 80 G C -0.090 174.837 174.900 0.045 0.000 1.009 80 G CA -0.107 45.016 45.100 0.037 0.000 0.703 80 G HN 0.305 nan 8.290 nan 0.000 0.479 81 K N 0.537 120.966 120.400 0.048 0.000 2.106 81 K HA 0.632 4.952 4.320 0.001 0.000 0.246 81 K C -0.527 176.117 176.600 0.074 0.000 0.987 81 K CA -0.662 55.661 56.287 0.059 0.000 0.904 81 K CB 1.507 34.039 32.500 0.053 0.000 1.071 81 K HN 0.092 nan 8.250 nan 0.000 0.453 82 E N 0.804 121.060 120.200 0.092 0.000 2.277 82 E HA 0.265 4.615 4.350 0.001 0.000 0.274 82 E C -1.612 175.050 176.600 0.104 0.000 1.022 82 E CA -0.436 56.030 56.400 0.109 0.000 0.853 82 E CB 1.589 31.373 29.700 0.140 0.000 1.086 82 E HN 0.226 nan 8.360 nan 0.000 0.397 83 V N 5.550 125.538 119.914 0.123 0.000 2.656 83 V HA 0.604 4.724 4.120 0.001 0.000 0.307 83 V C -1.477 174.728 176.094 0.184 0.000 1.051 83 V CA -0.543 61.828 62.300 0.118 0.000 0.893 83 V CB 1.027 32.916 31.823 0.111 0.000 0.999 83 V HN 0.590 nan 8.190 nan 0.000 0.426 84 L N 5.786 127.075 121.223 0.111 0.000 2.445 84 L HA 0.652 4.992 4.340 0.001 0.000 0.262 84 L C -1.144 175.765 176.870 0.065 0.000 0.974 84 L CA -0.742 54.179 54.840 0.134 0.000 0.822 84 L CB 2.342 44.402 42.059 0.002 0.000 1.339 84 L HN 0.806 nan 8.230 nan 0.000 0.409 85 D N 0.915 121.399 120.400 0.140 0.000 2.616 85 D HA 0.183 4.823 4.640 0.001 0.000 0.260 85 D C 0.641 176.881 176.300 -0.100 0.000 1.158 85 D CA -0.742 53.251 54.000 -0.010 0.000 1.085 85 D CB 1.104 41.940 40.800 0.059 0.000 1.222 85 D HN 0.438 nan 8.370 nan 0.000 0.626 86 K N -0.447 119.800 120.400 -0.255 0.000 2.044 86 K HA -0.135 4.185 4.320 0.001 0.000 0.210 86 K C 2.015 178.418 176.600 -0.328 0.000 1.049 86 K CA 1.300 57.337 56.287 -0.418 0.000 0.927 86 K CB -0.248 31.825 32.500 -0.712 0.000 0.713 86 K HN 0.495 nan 8.250 nan 0.000 0.443 87 I N 1.146 121.519 120.570 -0.327 0.000 2.179 87 I HA -0.300 3.870 4.170 0.001 0.000 0.242 87 I C 2.342 178.228 176.117 -0.386 0.000 1.088 87 I CA 1.150 62.183 61.300 -0.445 0.000 1.357 87 I CB -0.267 37.265 38.000 -0.779 0.000 1.051 87 I HN 0.219 nan 8.210 nan 0.000 0.409 88 L N -0.042 121.037 121.223 -0.239 0.000 2.083 88 L HA -0.219 4.121 4.340 0.001 0.000 0.209 88 L C 2.576 179.369 176.870 -0.130 0.000 1.083 88 L CA 0.813 55.572 54.840 -0.134 0.000 0.752 88 L CB -0.489 41.576 42.059 0.009 0.000 0.899 88 L HN 0.298 nan 8.230 nan 0.000 0.433 89 L N 0.007 121.152 121.223 -0.130 0.000 2.017 89 L HA -0.193 4.147 4.340 0.001 0.000 0.208 89 L C 2.330 179.108 176.870 -0.153 0.000 1.073 89 L CA 1.739 56.515 54.840 -0.106 0.000 0.745 89 L CB -0.478 41.539 42.059 -0.070 0.000 0.894 89 L HN 0.085 nan 8.230 nan 0.000 0.432 90 L N -1.225 119.830 121.223 -0.280 0.000 2.042 90 L HA -0.256 4.085 4.340 0.001 0.000 0.210 90 L C 2.582 178.914 176.870 -0.896 0.000 1.076 90 L CA 1.358 55.888 54.840 -0.517 0.000 0.749 90 L CB -0.648 41.056 42.059 -0.592 0.000 0.893 90 L HN 0.320 nan 8.230 nan 0.000 0.432 91 L N -0.458 120.363 121.223 -0.669 0.000 2.046 91 L HA -0.223 4.117 4.340 0.001 0.000 0.208 91 L C 2.589 179.367 176.870 -0.152 0.000 1.077 91 L CA 1.354 55.920 54.840 -0.457 0.000 0.747 91 L CB -0.520 41.397 42.059 -0.237 0.000 0.896 91 L HN 0.310 nan 8.230 nan 0.000 0.432 92 E N 0.266 120.414 120.200 -0.086 0.000 2.085 92 E HA -0.234 4.116 4.350 0.001 0.000 0.194 92 E C 2.263 178.922 176.600 0.098 0.000 0.994 92 E CA 1.323 57.746 56.400 0.039 0.000 0.801 92 E CB -0.133 29.625 29.700 0.095 0.000 0.743 92 E HN 0.508 nan 8.360 nan 0.000 0.453 93 I N 0.586 121.214 120.570 0.096 0.000 2.226 93 I HA -0.252 3.919 4.170 0.001 0.000 0.245 93 I C 2.098 178.487 176.117 0.453 0.000 1.100 93 I CA 0.795 62.247 61.300 0.254 0.000 1.374 93 I CB -0.307 37.842 38.000 0.247 0.000 1.057 93 I HN 0.041 nan 8.210 nan 0.000 0.413 94 F N 1.418 121.449 119.950 0.135 0.000 2.095 94 F HA -0.225 4.302 4.527 0.000 0.000 0.298 94 F C 2.739 178.592 175.800 0.089 0.000 1.104 94 F CA 1.120 59.181 58.000 0.102 0.000 1.232 94 F CB -1.563 37.476 39.000 0.065 0.000 0.987 94 F HN 0.054 nan 8.300 nan 0.000 0.475 95 A N 0.010 122.989 122.820 0.265 0.000 2.019 95 A HA -0.109 4.211 4.320 0.001 0.000 0.219 95 A C 2.358 179.993 177.584 0.085 0.000 1.164 95 A CA 1.166 53.287 52.037 0.140 0.000 0.644 95 A CB -1.005 18.052 19.000 0.096 0.000 0.805 95 A HN 0.396 nan 8.150 nan 0.000 0.449 96 L N -1.889 119.386 121.223 0.086 0.000 2.109 96 L HA -0.128 4.212 4.340 0.001 0.000 0.207 96 L C 2.212 178.989 176.870 -0.155 0.000 1.086 96 L CA 1.325 56.134 54.840 -0.052 0.000 0.760 96 L CB -0.549 41.447 42.059 -0.106 0.000 0.910 96 L HN 0.466 nan 8.230 nan 0.000 0.437 97 H N -0.488 118.584 119.070 0.003 0.000 2.551 97 H HA 0.267 4.823 4.556 0.000 0.000 0.266 97 H C 1.038 176.327 175.328 -0.065 0.000 0.964 97 H CA 0.159 56.174 56.048 -0.056 0.000 1.180 97 H CB 0.037 29.752 29.762 -0.077 0.000 1.408 97 H HN 0.240 nan 8.280 nan 0.000 0.563 98 A N 0.743 123.602 122.820 0.063 0.000 2.520 98 A HA 0.371 4.691 4.320 0.001 0.000 0.245 98 A C 1.571 179.145 177.584 -0.017 0.000 1.072 98 A CA 0.642 52.688 52.037 0.015 0.000 0.761 98 A CB -0.005 19.015 19.000 0.034 0.000 1.004 98 A HN 0.556 nan 8.150 nan 0.000 0.499 99 G N 0.783 109.559 108.800 -0.041 0.000 2.727 99 G HA2 0.324 4.285 3.960 0.001 0.000 0.207 99 G HA3 0.324 4.285 3.960 0.001 0.000 0.207 99 G C 0.559 175.411 174.900 -0.081 0.000 1.060 99 G CA 0.800 45.862 45.100 -0.063 0.000 0.814 99 G HN 1.176 nan 8.290 nan 0.000 0.576 100 S N -0.265 115.390 115.700 -0.075 0.000 2.549 100 S HA 0.441 4.911 4.470 0.001 0.000 0.297 100 S C 0.901 175.480 174.600 -0.035 0.000 1.115 100 S CA -0.421 57.734 58.200 -0.076 0.000 1.059 100 S CB 2.722 65.871 63.200 -0.084 0.000 1.046 100 S HN 0.146 nan 8.310 nan 0.000 0.506 101 K N 1.241 121.624 120.400 -0.029 0.000 2.103 101 K HA -0.194 4.127 4.320 0.001 0.000 0.207 101 K C 1.936 178.538 176.600 0.003 0.000 1.048 101 K CA 1.776 58.057 56.287 -0.011 0.000 0.930 101 K CB -0.282 32.212 32.500 -0.010 0.000 0.716 101 K HN 0.855 nan 8.250 nan 0.000 0.444 102 E N -0.068 120.136 120.200 0.005 0.000 2.085 102 E HA -0.235 4.116 4.350 0.001 0.000 0.194 102 E C 1.766 178.379 176.600 0.023 0.000 0.994 102 E CA 1.212 57.623 56.400 0.019 0.000 0.801 102 E CB -0.171 29.545 29.700 0.027 0.000 0.743 102 E HN 0.458 nan 8.360 nan 0.000 0.453 103 A N 1.475 124.304 122.820 0.014 0.000 1.877 103 A HA -0.192 4.129 4.320 0.001 0.000 0.216 103 A C 2.058 179.662 177.584 0.034 0.000 1.186 103 A CA 1.513 53.559 52.037 0.015 0.000 0.620 103 A CB -0.369 18.625 19.000 -0.010 0.000 0.822 103 A HN 0.090 nan 8.150 nan 0.000 0.443 104 K N -0.330 120.086 120.400 0.026 0.000 2.020 104 K HA -0.181 4.139 4.320 0.001 0.000 0.212 104 K C 2.038 178.663 176.600 0.042 0.000 1.050 104 K CA 1.965 58.273 56.287 0.035 0.000 0.929 104 K CB -0.684 31.828 32.500 0.020 0.000 0.714 104 K HN 0.635 nan 8.250 nan 0.000 0.443 105 M N 0.889 120.509 119.600 0.034 0.000 2.086 105 M HA -0.175 4.305 4.480 0.001 0.000 0.261 105 M C 2.300 178.629 176.300 0.047 0.000 1.067 105 M CA 1.500 56.821 55.300 0.035 0.000 1.116 105 M CB -0.370 32.247 32.600 0.028 0.000 1.348 105 M HN 0.061 nan 8.290 nan 0.000 0.407 106 Q N 0.522 120.355 119.800 0.054 0.000 2.096 106 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 106 Q C 2.048 178.104 176.000 0.092 0.000 0.982 106 Q CA 1.684 57.529 55.803 0.070 0.000 0.850 106 Q CB -0.522 28.259 28.738 0.072 0.000 0.901 106 Q HN 0.624 nan 8.270 nan 0.000 0.422 107 I N 0.456 121.089 120.570 0.106 0.000 2.179 107 I HA -0.259 3.912 4.170 0.001 0.000 0.242 107 I C 2.405 178.574 176.117 0.086 0.000 1.088 107 I CA 1.240 62.623 61.300 0.137 0.000 1.357 107 I CB -0.250 37.848 38.000 0.164 0.000 1.051 107 I HN 0.152 nan 8.210 nan 0.000 0.409 108 E N 1.465 121.704 120.200 0.065 0.000 2.106 108 E HA -0.173 4.178 4.350 0.001 0.000 0.192 108 E C 2.146 178.772 176.600 0.043 0.000 0.984 108 E CA 1.259 57.687 56.400 0.046 0.000 0.806 108 E CB -0.273 29.449 29.700 0.037 0.000 0.750 108 E HN 0.387 nan 8.360 nan 0.000 0.458 109 L N -0.148 121.104 121.223 0.048 0.000 2.012 109 L HA -0.211 4.129 4.340 0.001 0.000 0.210 109 L C 2.496 179.397 176.870 0.052 0.000 1.073 109 L CA 1.409 56.276 54.840 0.046 0.000 0.748 109 L CB -0.606 41.482 42.059 0.048 0.000 0.891 109 L HN 0.248 nan 8.230 nan 0.000 0.431 110 A N -0.218 122.639 122.820 0.061 0.000 1.933 110 A HA -0.252 4.068 4.320 0.001 0.000 0.218 110 A C 2.416 180.033 177.584 0.055 0.000 1.175 110 A CA 1.807 53.879 52.037 0.059 0.000 0.628 110 A CB -0.603 18.433 19.000 0.061 0.000 0.814 110 A HN 0.388 nan 8.150 nan 0.000 0.444 111 R N -0.262 120.261 120.500 0.040 0.000 2.081 111 R HA -0.063 4.277 4.340 0.001 0.000 0.235 111 R C 1.919 178.251 176.300 0.052 0.000 1.131 111 R CA 1.558 57.681 56.100 0.037 0.000 0.960 111 R CB -0.382 29.930 30.300 0.019 0.000 0.856 111 R HN 0.521 nan 8.270 nan 0.000 0.436 112 L N 0.644 121.890 121.223 0.037 0.000 2.027 112 L HA -0.129 4.211 4.340 0.001 0.000 0.206 112 L C 2.487 179.371 176.870 0.023 0.000 1.074 112 L CA 1.506 56.358 54.840 0.021 0.000 0.745 112 L CB -0.384 41.685 42.059 0.017 0.000 0.898 112 L HN 0.160 nan 8.230 nan 0.000 0.433 113 K N -0.875 119.552 120.400 0.045 0.000 2.211 113 K HA -0.227 4.093 4.320 0.001 0.000 0.204 113 K C 1.937 178.575 176.600 0.062 0.000 1.047 113 K CA 1.464 57.780 56.287 0.047 0.000 0.935 113 K CB -0.143 32.394 32.500 0.062 0.000 0.728 113 K HN 0.219 nan 8.250 nan 0.000 0.452 114 Y N 0.819 121.081 120.300 -0.064 0.000 2.510 114 Y HA -0.020 4.530 4.550 0.000 0.000 0.273 114 Y C 1.936 177.746 175.900 -0.152 0.000 1.119 114 Y CA 0.743 58.784 58.100 -0.098 0.000 1.286 114 Y CB 0.448 38.843 38.460 -0.108 0.000 1.061 114 Y HN -0.045 nan 8.280 nan 0.000 0.542 115 E N -0.325 119.818 120.200 -0.096 0.000 2.276 115 E HA 0.032 4.383 4.350 0.001 0.000 0.193 115 E C 1.894 178.399 176.600 -0.157 0.000 0.983 115 E CA 0.521 56.816 56.400 -0.176 0.000 0.861 115 E CB -0.195 29.449 29.700 -0.093 0.000 0.817 115 E HN 0.483 nan 8.360 nan 0.000 0.485 116 L N 0.919 122.079 121.223 -0.106 0.000 1.989 116 L HA -0.113 4.227 4.340 0.001 0.000 0.211 116 L C -0.684 176.124 176.870 -0.103 0.000 1.071 116 L CA 1.504 56.295 54.840 -0.082 0.000 0.749 116 L CB -1.366 40.663 42.059 -0.050 0.000 0.890 116 L HN 0.169 nan 8.230 nan 0.000 0.431 117 P HA -0.171 nan 4.420 nan 0.000 0.218 117 P C 1.749 178.966 177.300 -0.139 0.000 1.148 117 P CA 1.468 64.489 63.100 -0.132 0.000 0.822 117 P CB -0.015 31.585 31.700 -0.167 0.000 0.784 118 I N -1.298 119.159 120.570 -0.188 0.000 2.252 118 I HA -0.191 3.979 4.170 0.001 0.000 0.245 118 I C 2.279 178.345 176.117 -0.085 0.000 1.102 118 I CA 1.417 62.626 61.300 -0.152 0.000 1.385 118 I CB -0.343 37.515 38.000 -0.237 0.000 1.064 118 I HN -0.085 nan 8.210 nan 0.000 0.414 119 I N 0.238 120.759 120.570 -0.082 0.000 3.226 119 I HA -0.155 4.016 4.170 0.001 0.000 0.277 119 I C 2.208 178.298 176.117 -0.044 0.000 1.243 119 I CA 0.747 62.017 61.300 -0.051 0.000 1.459 119 I CB 0.060 38.033 38.000 -0.045 0.000 1.093 119 I HN 0.044 nan 8.210 nan 0.000 0.453 120 K N 1.412 121.779 120.400 -0.054 0.000 2.025 120 K HA -0.090 4.230 4.320 0.001 0.000 0.207 120 K C 0.893 177.468 176.600 -0.041 0.000 1.049 120 K CA 1.234 57.494 56.287 -0.045 0.000 0.933 120 K CB -0.103 32.366 32.500 -0.050 0.000 0.714 120 K HN 0.305 nan 8.250 nan 0.000 0.438 121 E N 0.819 120.990 120.200 -0.048 0.000 2.528 121 E HA 0.036 4.387 4.350 0.001 0.000 0.237 121 E C -0.538 176.038 176.600 -0.039 0.000 1.408 121 E CA 0.057 56.429 56.400 -0.046 0.000 1.571 121 E CB 0.067 29.733 29.700 -0.056 0.000 1.395 121 E HN 0.156 nan 8.360 nan 0.000 0.438 179 I N 3.451 124.011 120.570 -0.018 0.000 2.664 179 I HA 0.107 4.277 4.170 0.001 0.000 0.284 179 I C -1.611 174.495 176.117 -0.018 0.000 1.154 179 I CA -0.834 60.455 61.300 -0.019 0.000 1.402 179 I CB 0.068 38.056 38.000 -0.020 0.000 1.395 179 I HN 0.357 nan 8.210 nan 0.000 0.545 180 P HA 0.148 nan 4.420 nan 0.000 0.276 180 P C -0.745 176.550 177.300 -0.008 0.000 1.244 180 P CA -0.510 62.578 63.100 -0.021 0.000 0.801 180 P CB 0.973 32.648 31.700 -0.041 0.000 1.006 181 S N 1.773 117.474 115.700 0.002 0.000 2.530 181 S HA 0.551 5.022 4.470 0.001 0.000 0.322 181 S C -0.714 173.897 174.600 0.019 0.000 1.085 181 S CA -0.676 57.534 58.200 0.016 0.000 1.096 181 S CB -0.245 62.971 63.200 0.026 0.000 0.988 181 S HN 0.142 nan 8.310 nan 0.000 0.466 182 I N 4.330 124.915 120.570 0.026 0.000 2.378 182 I HA 0.412 4.583 4.170 0.001 0.000 0.291 182 I C 0.894 177.035 176.117 0.040 0.000 0.992 182 I CA -0.593 60.721 61.300 0.024 0.000 1.154 182 I CB 0.827 38.838 38.000 0.017 0.000 1.315 182 I HN 0.748 nan 8.210 nan 0.000 0.448 183 G N 7.052 115.865 108.800 0.021 0.000 2.335 183 G HA2 0.619 4.579 3.960 0.001 0.000 0.314 183 G HA3 0.619 4.579 3.960 0.001 0.000 0.314 183 G C -0.283 174.608 174.900 -0.016 0.000 1.129 183 G CA -0.441 44.662 45.100 0.004 0.000 0.912 183 G HN 0.528 nan 8.290 nan 0.000 0.443 184 I N 3.267 123.826 120.570 -0.018 0.000 2.322 184 I HA 0.231 4.401 4.170 0.001 0.000 0.292 184 I C 0.473 176.502 176.117 -0.145 0.000 1.060 184 I CA -0.515 60.762 61.300 -0.039 0.000 1.309 184 I CB 0.937 38.956 38.000 0.032 0.000 1.415 184 I HN 0.285 nan 8.210 nan 0.000 0.492 185 V N 3.159 122.955 119.914 -0.197 0.000 3.019 185 V HA 1.119 5.239 4.120 0.001 0.000 0.317 185 V C 0.106 175.903 176.094 -0.496 0.000 1.094 185 V CA -0.434 61.613 62.300 -0.421 0.000 1.000 185 V CB 1.580 33.185 31.823 -0.364 0.000 1.060 185 V HN 0.959 nan 8.190 nan 0.000 0.443 186 G N -0.241 107.938 108.800 -1.035 0.000 2.347 186 G HA2 0.230 4.191 3.960 0.001 0.000 0.321 186 G HA3 0.230 4.191 3.960 0.001 0.000 0.321 186 G C -1.517 173.065 174.900 -0.529 0.000 1.412 186 G CA -0.863 43.872 45.100 -0.608 0.000 0.990 186 G HN 1.010 nan 8.290 nan 0.000 0.637 187 Y N 0.755 121.080 120.300 0.042 0.000 2.550 187 Y HA 0.371 4.921 4.550 0.001 0.000 0.343 187 Y C 1.953 177.876 175.900 0.040 0.000 1.245 187 Y CA 1.069 59.246 58.100 0.129 0.000 1.462 187 Y CB 0.596 39.192 38.460 0.226 0.000 1.340 187 Y HN 0.559 nan 8.280 nan 0.000 0.604 188 T N 2.808 117.498 114.554 0.226 0.000 2.903 188 T HA -0.046 4.304 4.350 0.001 0.000 0.314 188 T C 0.886 175.676 174.700 0.150 0.000 1.078 188 T CA 0.350 62.533 62.100 0.138 0.000 1.114 188 T CB 0.054 69.003 68.868 0.136 0.000 0.987 188 T HN 0.874 nan 8.240 nan 0.000 0.548 189 N N -0.223 118.533 118.700 0.093 0.000 2.782 189 N HA -0.259 4.481 4.740 0.001 0.000 0.251 189 N C 0.884 176.428 175.510 0.057 0.000 1.101 189 N CA 0.639 53.730 53.050 0.068 0.000 0.764 189 N CB -0.867 37.664 38.487 0.075 0.000 1.122 189 N HN 0.732 nan 8.380 nan 0.000 0.561 190 S N -1.317 114.426 115.700 0.072 0.000 2.556 190 S HA 0.398 4.868 4.470 0.001 0.000 0.216 190 S C 1.443 176.049 174.600 0.010 0.000 0.970 190 S CA 1.133 59.361 58.200 0.048 0.000 0.912 190 S CB 0.867 64.132 63.200 0.109 0.000 0.790 190 S HN 0.876 nan 8.310 nan 0.000 0.504 191 G N 1.541 110.350 108.800 0.015 0.000 2.176 191 G HA2 -0.268 3.692 3.960 0.001 0.000 0.232 191 G HA3 -0.268 3.692 3.960 0.001 0.000 0.232 191 G C 0.775 175.693 174.900 0.029 0.000 0.986 191 G CA 0.316 45.424 45.100 0.013 0.000 0.643 191 G HN 0.450 nan 8.290 nan 0.000 0.522 192 K N -0.157 120.257 120.400 0.024 0.000 2.001 192 K HA -0.176 4.144 4.320 0.001 0.000 0.223 192 K C 2.609 179.252 176.600 0.071 0.000 1.055 192 K CA 2.379 58.679 56.287 0.022 0.000 0.965 192 K CB -0.546 31.934 32.500 -0.034 0.000 0.730 192 K HN 0.373 nan 8.250 nan 0.000 0.449 193 T N 0.836 115.431 114.554 0.068 0.000 2.720 193 T HA -0.130 4.220 4.350 0.001 0.000 0.268 193 T C 2.110 176.897 174.700 0.146 0.000 1.037 193 T CA 1.682 63.850 62.100 0.113 0.000 1.144 193 T CB -0.233 68.687 68.868 0.085 0.000 0.864 193 T HN 0.189 nan 8.240 nan 0.000 0.444 194 S N 1.238 116.989 115.700 0.086 0.000 2.368 194 S HA 0.002 4.473 4.470 0.001 0.000 0.225 194 S C 1.953 176.589 174.600 0.060 0.000 1.030 194 S CA 0.809 59.044 58.200 0.060 0.000 0.999 194 S CB -0.525 62.693 63.200 0.030 0.000 0.844 194 S HN 0.412 nan 8.310 nan 0.000 0.459 195 L N 0.329 121.595 121.223 0.071 0.000 2.017 195 L HA -0.117 4.224 4.340 0.001 0.000 0.208 195 L C 2.194 179.115 176.870 0.086 0.000 1.073 195 L CA 1.616 56.494 54.840 0.064 0.000 0.745 195 L CB -0.340 41.758 42.059 0.065 0.000 0.894 195 L HN 0.311 nan 8.230 nan 0.000 0.432 196 F N 1.085 121.031 119.950 -0.007 0.000 2.126 196 F HA -0.267 4.261 4.527 0.001 0.000 0.299 196 F C 2.208 177.994 175.800 -0.024 0.000 1.096 196 F CA 1.994 59.991 58.000 -0.005 0.000 1.255 196 F CB -0.336 38.667 39.000 0.005 0.000 0.997 196 F HN 0.215 nan 8.300 nan 0.000 0.479 197 N N 0.002 118.725 118.700 0.038 0.000 2.188 197 N HA -0.132 4.608 4.740 0.001 0.000 0.184 197 N C 2.006 177.430 175.510 -0.144 0.000 1.018 197 N CA 1.494 54.493 53.050 -0.085 0.000 0.858 197 N CB -0.672 37.826 38.487 0.019 0.000 0.989 197 N HN 0.235 nan 8.380 nan 0.000 0.426 198 S N 0.747 116.397 115.700 -0.084 0.000 2.402 198 S HA 0.079 4.549 4.470 0.001 0.000 0.229 198 S C 1.991 176.528 174.600 -0.105 0.000 1.021 198 S CA 0.540 58.694 58.200 -0.077 0.000 0.974 198 S CB -0.061 63.117 63.200 -0.037 0.000 0.800 198 S HN 0.257 nan 8.310 nan 0.000 0.484 199 L N 1.156 122.296 121.223 -0.138 0.000 2.179 199 L HA -0.039 4.301 4.340 0.001 0.000 0.208 199 L C 2.790 179.541 176.870 -0.198 0.000 1.096 199 L CA 1.453 56.210 54.840 -0.138 0.000 0.779 199 L CB -0.915 41.074 42.059 -0.117 0.000 0.922 199 L HN 0.459 nan 8.230 nan 0.000 0.443 200 T N -4.122 110.220 114.554 -0.353 0.000 3.009 200 T HA 0.150 4.500 4.350 0.001 0.000 0.258 200 T C 1.514 175.986 174.700 -0.380 0.000 1.063 200 T CA 0.669 62.504 62.100 -0.442 0.000 1.139 200 T CB 0.357 68.737 68.868 -0.813 0.000 0.890 200 T HN 0.398 nan 8.240 nan 0.000 0.471 201 G N 1.307 109.934 108.800 -0.288 0.000 2.131 201 G HA2 -0.172 3.788 3.960 0.001 0.000 0.223 201 G HA3 -0.172 3.788 3.960 0.001 0.000 0.223 201 G C -0.031 174.739 174.900 -0.217 0.000 0.990 201 G CA 0.127 45.104 45.100 -0.205 0.000 0.671 201 G HN 0.617 nan 8.290 nan 0.000 0.521 216 P HA 0.040 nan 4.420 nan 0.000 0.216 216 P C 0.509 177.841 177.300 0.054 0.000 1.153 216 P CA 0.848 64.027 63.100 0.132 0.000 0.848 216 P CB 0.138 32.024 31.700 0.309 0.000 0.787 217 K N -1.982 118.417 120.400 -0.003 0.000 3.426 217 K HA -0.212 4.108 4.320 0.001 0.000 0.315 217 K C 0.373 176.841 176.600 -0.220 0.000 1.293 217 K CA 0.984 57.080 56.287 -0.319 0.000 0.955 217 K CB -1.744 30.551 32.500 -0.343 0.000 1.238 217 K HN 0.422 nan 8.250 nan 0.000 0.441 218 R N -0.081 120.508 120.500 0.148 0.000 3.207 218 R HA 0.212 4.552 4.340 0.001 0.000 0.238 218 R C -2.035 174.472 176.300 0.345 0.000 1.724 218 R CA -0.480 55.753 56.100 0.220 0.000 1.079 218 R CB 0.405 30.742 30.300 0.063 0.000 1.503 218 R HN 0.077 nan 8.270 nan 0.000 0.471 219 Y N 1.652 122.161 120.300 0.347 0.000 2.391 219 Y HA 0.648 5.198 4.550 0.001 0.000 0.341 219 Y C -0.784 175.143 175.900 0.044 0.000 0.965 219 Y CA -0.544 57.634 58.100 0.129 0.000 1.067 219 Y CB 2.212 40.685 38.460 0.021 0.000 1.199 219 Y HN 0.616 nan 8.280 nan 0.000 0.450 220 A N 7.780 130.440 122.820 -0.266 0.000 2.279 220 A HA 0.538 4.858 4.320 0.001 0.000 0.306 220 A C -0.518 177.019 177.584 -0.079 0.000 1.300 220 A CA -0.589 51.366 52.037 -0.136 0.000 0.925 220 A CB -0.773 18.128 19.000 -0.165 0.000 1.152 220 A HN 0.746 nan 8.150 nan 0.000 0.544 221 I N 0.754 121.355 120.570 0.052 0.000 2.385 221 I HA 0.625 4.796 4.170 0.001 0.000 0.294 221 I C -2.748 173.394 176.117 0.042 0.000 0.988 221 I CA -2.770 58.580 61.300 0.083 0.000 1.265 221 I CB 1.949 39.987 38.000 0.064 0.000 1.388 221 I HN 0.213 nan 8.210 nan 0.000 0.480 222 P HA 0.428 nan 4.420 nan 0.000 0.287 222 P C -0.811 176.515 177.300 0.044 0.000 1.307 222 P CA 0.050 63.173 63.100 0.037 0.000 0.777 222 P CB 0.675 32.391 31.700 0.028 0.000 0.883 223 I N 3.521 124.134 120.570 0.072 0.000 2.355 223 I HA 0.200 4.371 4.170 0.001 0.000 0.288 223 I C 0.822 176.991 176.117 0.086 0.000 0.999 223 I CA -0.361 60.987 61.300 0.080 0.000 1.163 223 I CB 0.533 38.617 38.000 0.139 0.000 1.316 223 I HN 0.529 nan 8.210 nan 0.000 0.454 224 N N 3.864 122.549 118.700 -0.024 0.000 1.424 224 N HA -0.354 4.386 4.740 0.001 0.000 0.147 224 N C 0.659 176.180 175.510 0.019 0.000 0.709 224 N CA 1.605 54.611 53.050 -0.074 0.000 1.052 224 N CB -0.575 37.735 38.487 -0.296 0.000 1.281 224 N HN 0.767 nan 8.380 nan 0.000 0.478 225 N N 1.307 120.056 118.700 0.081 0.000 2.234 225 N HA 0.113 4.853 4.740 0.001 0.000 0.227 225 N C -1.044 174.533 175.510 0.112 0.000 1.151 225 N CA -0.009 53.091 53.050 0.084 0.000 0.865 225 N CB 0.408 38.938 38.487 0.071 0.000 1.066 225 N HN 0.214 nan 8.380 nan 0.000 0.515 226 R N 1.076 121.674 120.500 0.163 0.000 2.562 226 R HA 0.278 4.618 4.340 0.001 0.000 0.298 226 R C -0.742 175.602 176.300 0.074 0.000 0.961 226 R CA -0.614 55.553 56.100 0.113 0.000 0.881 226 R CB 2.289 32.654 30.300 0.108 0.000 1.159 226 R HN -0.028 nan 8.270 nan 0.000 0.450 227 K N 3.611 124.031 120.400 0.032 0.000 2.211 227 K HA 0.390 4.710 4.320 0.001 0.000 0.275 227 K C -0.826 175.777 176.600 0.004 0.000 1.024 227 K CA -0.278 56.017 56.287 0.013 0.000 0.887 227 K CB 0.709 33.205 32.500 -0.007 0.000 1.084 227 K HN 0.495 nan 8.250 nan 0.000 0.463 228 I N 4.552 125.128 120.570 0.009 0.000 2.465 228 I HA 0.246 4.417 4.170 0.001 0.000 0.291 228 I C -0.584 175.539 176.117 0.010 0.000 1.014 228 I CA -1.210 60.095 61.300 0.007 0.000 1.093 228 I CB 1.899 39.910 38.000 0.017 0.000 1.267 228 I HN 0.594 nan 8.210 nan 0.000 0.431 229 M N 7.976 127.582 119.600 0.010 0.000 2.105 229 M HA 0.405 4.886 4.480 0.001 0.000 0.350 229 M C -1.351 174.994 176.300 0.073 0.000 1.308 229 M CA 0.186 55.502 55.300 0.027 0.000 1.108 229 M CB 0.145 32.751 32.600 0.011 0.000 1.622 229 M HN 0.391 nan 8.290 nan 0.000 0.468 230 L N 5.754 127.060 121.223 0.139 0.000 2.289 230 L HA 0.623 4.964 4.340 0.001 0.000 0.285 230 L C -0.826 176.248 176.870 0.340 0.000 1.049 230 L CA -0.986 53.995 54.840 0.236 0.000 0.804 230 L CB 1.323 43.536 42.059 0.257 0.000 1.195 230 L HN 0.397 nan 8.230 nan 0.000 0.428 231 V N 1.693 121.732 119.914 0.207 0.000 2.376 231 V HA 0.134 4.255 4.120 0.001 0.000 0.287 231 V C -0.416 175.637 176.094 -0.069 0.000 1.015 231 V CA -0.574 61.765 62.300 0.066 0.000 0.834 231 V CB 1.692 33.528 31.823 0.022 0.000 1.001 231 V HN 0.623 nan 8.190 nan 0.000 0.428 232 D N 4.479 124.659 120.400 -0.367 0.000 2.470 232 D HA 0.150 4.790 4.640 0.001 0.000 0.226 232 D C 0.915 177.144 176.300 -0.118 0.000 1.196 232 D CA 0.091 53.848 54.000 -0.404 0.000 0.979 232 D CB 0.630 40.887 40.800 -0.906 0.000 1.059 232 D HN 0.717 nan 8.370 nan 0.000 0.515 233 T N -0.431 114.044 114.554 -0.131 0.000 2.748 233 T HA 0.064 4.414 4.350 0.001 0.000 0.304 233 T C 0.674 175.173 174.700 -0.334 0.000 1.041 233 T CA -0.867 61.139 62.100 -0.156 0.000 1.033 233 T CB 1.076 69.824 68.868 -0.200 0.000 0.995 233 T HN 0.108 nan 8.240 nan 0.000 0.536 234 V N 3.303 122.945 119.914 -0.454 0.000 2.540 234 V HA 0.267 4.387 4.120 0.001 0.000 0.297 234 V C -2.156 173.635 176.094 -0.504 0.000 1.024 234 V CA -1.609 60.277 62.300 -0.690 0.000 1.105 234 V CB 0.007 31.509 31.823 -0.535 0.000 0.938 234 V HN 0.865 nan 8.190 nan 0.000 0.482 235 P HA 0.188 nan 4.420 nan 0.000 0.272 235 P C -0.742 176.484 177.300 -0.124 0.000 1.223 235 P CA -0.179 62.725 63.100 -0.327 0.000 0.784 235 P CB 0.225 31.835 31.700 -0.150 0.000 0.923 236 F N 1.376 121.220 119.950 -0.178 0.000 2.572 236 F HA 0.168 4.696 4.527 0.000 0.000 0.370 236 F C 1.003 176.734 175.800 -0.115 0.000 1.103 236 F CA 0.250 58.069 58.000 -0.302 0.000 1.286 236 F CB -0.608 37.740 39.000 -1.087 0.000 1.105 236 F HN 0.060 nan 8.300 nan 0.000 0.583 237 I N 4.227 124.855 120.570 0.097 0.000 2.465 237 I HA 0.402 4.572 4.170 0.001 0.000 0.291 237 I C -0.386 175.779 176.117 0.079 0.000 1.014 237 I CA -0.988 60.369 61.300 0.095 0.000 1.093 237 I CB 1.904 39.889 38.000 -0.026 0.000 1.267 237 I HN 0.460 nan 8.210 nan 0.000 0.431 238 R N 4.143 124.768 120.500 0.208 0.000 2.368 238 R HA 0.550 4.890 4.340 0.001 0.000 0.302 238 R C 0.462 176.807 176.300 0.074 0.000 1.002 238 R CA -0.601 55.594 56.100 0.158 0.000 0.929 238 R CB 1.104 31.510 30.300 0.177 0.000 1.073 238 R HN 0.951 nan 8.270 nan 0.000 0.464 239 G N 3.155 111.969 108.800 0.024 0.000 2.326 239 G HA2 -0.250 3.710 3.960 0.001 0.000 0.286 239 G HA3 -0.250 3.710 3.960 0.001 0.000 0.286 239 G C 0.022 174.874 174.900 -0.081 0.000 1.096 239 G CA -0.460 44.630 45.100 -0.017 0.000 1.003 239 G HN 0.598 nan 8.290 nan 0.000 0.503 240 I N 1.093 121.596 120.570 -0.111 0.000 2.517 240 I HA 0.159 4.329 4.170 0.001 0.000 0.285 240 I C -1.412 174.644 176.117 -0.103 0.000 1.106 240 I CA -1.801 59.406 61.300 -0.156 0.000 1.402 240 I CB 0.715 38.540 38.000 -0.292 0.000 1.399 240 I HN -0.009 nan 8.210 nan 0.000 0.535 241 P HA 0.038 nan 4.420 nan 0.000 0.264 241 P C -1.880 175.397 177.300 -0.039 0.000 1.193 241 P CA -0.953 62.091 63.100 -0.093 0.000 0.763 241 P CB 0.011 31.618 31.700 -0.154 0.000 0.810 242 P HA -0.225 nan 4.420 nan 0.000 0.216 242 P C 1.151 178.475 177.300 0.040 0.000 1.150 242 P CA 1.586 64.703 63.100 0.028 0.000 0.843 242 P CB 0.068 31.785 31.700 0.027 0.000 0.787 243 Q N -0.001 119.809 119.800 0.017 0.000 2.135 243 Q HA -0.105 4.235 4.340 0.001 0.000 0.204 243 Q C 2.016 178.039 176.000 0.039 0.000 0.981 243 Q CA 1.262 57.080 55.803 0.025 0.000 0.856 243 Q CB -0.848 27.888 28.738 -0.004 0.000 0.902 243 Q HN 0.473 nan 8.270 nan 0.000 0.425 244 I N -4.088 116.505 120.570 0.038 0.000 3.877 244 I HA 0.202 4.372 4.170 0.001 0.000 0.332 244 I C 0.712 176.973 176.117 0.239 0.000 1.525 244 I CA -0.201 61.176 61.300 0.128 0.000 1.146 244 I CB 0.319 38.367 38.000 0.081 0.000 1.137 244 I HN -0.158 nan 8.210 nan 0.000 0.424 245 V N 1.716 121.746 119.914 0.193 0.000 2.295 245 V HA -0.218 3.902 4.120 0.001 0.000 0.246 245 V C 2.165 178.507 176.094 0.413 0.000 1.049 245 V CA 2.327 64.797 62.300 0.285 0.000 1.024 245 V CB -0.576 31.402 31.823 0.258 0.000 0.648 245 V HN 0.470 nan 8.190 nan 0.000 0.447 246 D N 0.560 121.131 120.400 0.285 0.000 2.097 246 D HA -0.130 4.510 4.640 0.001 0.000 0.195 246 D C 2.238 178.671 176.300 0.221 0.000 0.989 246 D CA 1.724 55.871 54.000 0.245 0.000 0.827 246 D CB -0.533 40.355 40.800 0.147 0.000 0.966 246 D HN 0.414 nan 8.370 nan 0.000 0.456 247 A N 0.361 123.308 122.820 0.211 0.000 1.940 247 A HA -0.196 4.124 4.320 0.001 0.000 0.219 247 A C 2.132 179.744 177.584 0.048 0.000 1.176 247 A CA 1.297 53.447 52.037 0.189 0.000 0.631 247 A CB -1.024 18.157 19.000 0.302 0.000 0.814 247 A HN 0.285 nan 8.150 nan 0.000 0.446 248 F N -0.464 119.412 119.950 -0.123 0.000 2.051 248 F HA -0.131 4.396 4.527 0.000 0.000 0.296 248 F C 1.928 177.462 175.800 -0.442 0.000 1.122 248 F CA 1.870 59.496 58.000 -0.623 0.000 1.201 248 F CB -0.488 38.231 39.000 -0.468 0.000 0.978 248 F HN 0.192 nan 8.300 nan 0.000 0.472 249 F N 0.272 120.144 119.950 -0.129 0.000 2.171 249 F HA -0.177 4.350 4.527 0.000 0.000 0.300 249 F C 2.373 178.040 175.800 -0.221 0.000 1.090 249 F CA 1.532 59.413 58.000 -0.200 0.000 1.293 249 F CB -1.141 37.875 39.000 0.027 0.000 1.013 249 F HN -0.176 nan 8.300 nan 0.000 0.486 250 V N -0.780 119.154 119.914 0.033 0.000 2.490 250 V HA -0.290 3.830 4.120 0.001 0.000 0.250 250 V C 2.167 178.207 176.094 -0.091 0.000 1.061 250 V CA 2.341 64.641 62.300 -0.001 0.000 1.064 250 V CB -1.074 30.766 31.823 0.028 0.000 0.670 250 V HN 0.383 nan 8.190 nan 0.000 0.461 251 T N 0.205 114.617 114.554 -0.236 0.000 2.851 251 T HA -0.083 4.267 4.350 0.001 0.000 0.262 251 T C 1.851 176.350 174.700 -0.336 0.000 1.043 251 T CA 1.378 63.304 62.100 -0.290 0.000 1.140 251 T CB -0.230 68.375 68.868 -0.439 0.000 0.872 251 T HN 0.306 nan 8.240 nan 0.000 0.446 252 L N 1.354 122.256 121.223 -0.536 0.000 2.141 252 L HA 0.110 4.450 4.340 0.001 0.000 0.209 252 L C 2.274 179.032 176.870 -0.187 0.000 1.094 252 L CA 1.463 56.024 54.840 -0.464 0.000 0.763 252 L CB -0.835 40.779 42.059 -0.743 0.000 0.908 252 L HN 0.061 nan 8.230 nan 0.000 0.437 253 S N -0.227 115.410 115.700 -0.105 0.000 2.493 253 S HA -0.162 4.308 4.470 0.001 0.000 0.243 253 S C 1.537 176.174 174.600 0.062 0.000 0.991 253 S CA 0.954 59.151 58.200 -0.005 0.000 0.957 253 S CB -0.475 62.739 63.200 0.023 0.000 0.756 253 S HN 0.581 nan 8.310 nan 0.000 0.521 254 E N 1.093 121.341 120.200 0.080 0.000 2.463 254 E HA -0.035 4.315 4.350 0.001 0.000 0.201 254 E C 1.959 178.688 176.600 0.216 0.000 1.045 254 E CA 0.617 57.150 56.400 0.221 0.000 0.872 254 E CB -0.133 29.593 29.700 0.043 0.000 0.797 254 E HN 0.557 nan 8.360 nan 0.000 0.538 255 A N 1.288 124.153 122.820 0.075 0.000 2.067 255 A HA -0.099 4.222 4.320 0.001 0.000 0.217 255 A C 1.806 179.418 177.584 0.046 0.000 1.156 255 A CA 0.593 52.656 52.037 0.043 0.000 0.683 255 A CB -0.008 18.986 19.000 -0.011 0.000 0.808 255 A HN 0.029 nan 8.150 nan 0.000 0.455 256 K N -1.118 119.281 120.400 -0.002 0.000 2.209 256 K HA -0.156 4.164 4.320 0.001 0.000 0.204 256 K C 1.479 177.999 176.600 -0.133 0.000 1.048 256 K CA 1.550 57.775 56.287 -0.103 0.000 0.940 256 K CB -0.332 32.038 32.500 -0.217 0.000 0.729 256 K HN 0.675 nan 8.250 nan 0.000 0.451 257 Y N 1.556 121.853 120.300 -0.005 0.000 2.220 257 Y HA -0.050 4.500 4.550 0.000 0.000 0.291 257 Y C 1.349 177.247 175.900 -0.003 0.000 1.129 257 Y CA 0.307 58.405 58.100 -0.004 0.000 1.161 257 Y CB -0.286 38.167 38.460 -0.011 0.000 0.997 257 Y HN -0.184 nan 8.280 nan 0.000 0.522 258 S N 1.762 117.553 115.700 0.151 0.000 2.558 258 S HA -0.119 4.351 4.470 0.001 0.000 0.293 258 S C 0.749 175.381 174.600 0.053 0.000 1.292 258 S CA -0.164 58.084 58.200 0.081 0.000 1.063 258 S CB 0.301 63.533 63.200 0.053 0.000 0.831 258 S HN 0.331 nan 8.310 nan 0.000 0.499 259 D N 1.419 121.842 120.400 0.037 0.000 2.178 259 D HA 0.068 4.709 4.640 0.001 0.000 0.202 259 D C 0.708 177.019 176.300 0.018 0.000 0.974 259 D CA 1.075 55.088 54.000 0.022 0.000 0.841 259 D CB 0.097 40.900 40.800 0.005 0.000 0.953 259 D HN 0.583 nan 8.370 nan 0.000 0.478 260 A N -0.388 122.438 122.820 0.010 0.000 2.594 260 A HA 0.699 5.019 4.320 0.001 0.000 0.291 260 A C -1.449 176.140 177.584 0.009 0.000 1.105 260 A CA -0.621 51.420 52.037 0.007 0.000 0.694 260 A CB 1.357 20.332 19.000 -0.042 0.000 1.291 260 A HN 0.047 nan 8.150 nan 0.000 0.410 261 L N 0.547 121.779 121.223 0.015 0.000 2.370 261 L HA 0.582 4.922 4.340 0.001 0.000 0.266 261 L C -1.067 175.807 176.870 0.006 0.000 1.002 261 L CA -0.461 54.380 54.840 0.002 0.000 0.818 261 L CB 2.129 44.180 42.059 -0.013 0.000 1.325 261 L HN 0.600 nan 8.230 nan 0.000 0.418 262 I N 3.646 124.215 120.570 -0.002 0.000 2.359 262 I HA 0.199 4.369 4.170 0.001 0.000 0.284 262 I C -0.629 175.479 176.117 -0.016 0.000 1.018 262 I CA -0.602 60.704 61.300 0.011 0.000 1.173 262 I CB 1.677 39.692 38.000 0.026 0.000 1.326 262 I HN 0.295 nan 8.210 nan 0.000 0.462 263 L N 9.094 130.310 121.223 -0.013 0.000 2.325 263 L HA 0.336 4.677 4.340 0.001 0.000 0.284 263 L C -0.308 176.561 176.870 -0.003 0.000 1.089 263 L CA 0.062 54.875 54.840 -0.044 0.000 0.836 263 L CB 0.899 42.892 42.059 -0.110 0.000 1.184 263 L HN 0.255 nan 8.230 nan 0.000 0.444 264 V N 6.766 126.674 119.914 -0.010 0.000 2.407 264 V HA 0.462 4.583 4.120 0.001 0.000 0.278 264 V C 0.206 176.340 176.094 0.067 0.000 1.037 264 V CA -0.514 61.800 62.300 0.022 0.000 0.900 264 V CB 1.246 33.072 31.823 0.005 0.000 0.983 264 V HN 0.507 nan 8.190 nan 0.000 0.459 265 I N 3.077 123.693 120.570 0.077 0.000 2.545 265 I HA 0.376 4.547 4.170 0.001 0.000 0.292 265 I C -0.356 175.787 176.117 0.043 0.000 1.040 265 I CA -0.703 60.668 61.300 0.119 0.000 1.068 265 I CB 1.982 40.067 38.000 0.141 0.000 1.251 265 I HN 0.565 nan 8.210 nan 0.000 0.424 266 D N 3.205 123.601 120.400 -0.006 0.000 2.338 266 D HA 0.098 4.738 4.640 0.001 0.000 0.255 266 D C 1.186 177.284 176.300 -0.336 0.000 1.237 266 D CA 0.127 53.944 54.000 -0.304 0.000 0.883 266 D CB 1.090 41.443 40.800 -0.744 0.000 1.087 266 D HN 0.541 nan 8.370 nan 0.000 0.485 267 S N 1.339 116.917 115.700 -0.203 0.000 2.489 267 S HA -0.155 4.315 4.470 0.001 0.000 0.228 267 S C 1.823 176.336 174.600 -0.145 0.000 0.995 267 S CA 0.955 59.090 58.200 -0.109 0.000 0.934 267 S CB -0.542 62.621 63.200 -0.060 0.000 0.771 267 S HN 0.565 nan 8.310 nan 0.000 0.522 268 T N -0.661 113.721 114.554 -0.287 0.000 2.929 268 T HA 0.083 4.433 4.350 0.001 0.000 0.271 268 T C 0.496 175.132 174.700 -0.107 0.000 1.085 268 T CA 0.078 62.048 62.100 -0.216 0.000 1.125 268 T CB -0.924 67.790 68.868 -0.257 0.000 0.874 268 T HN 0.236 nan 8.240 nan 0.000 0.494 269 F N 3.641 123.588 119.950 -0.005 0.000 2.539 269 F HA 0.387 4.914 4.527 0.000 0.000 0.340 269 F C 1.604 177.401 175.800 -0.004 0.000 1.185 269 F CA -1.315 56.679 58.000 -0.009 0.000 1.333 269 F CB 0.004 38.998 39.000 -0.010 0.000 1.152 269 F HN 0.258 nan 8.300 nan 0.000 0.602 270 S N 0.442 116.269 115.700 0.211 0.000 2.640 270 S HA 0.168 4.638 4.470 0.001 0.000 0.262 270 S C 1.002 175.662 174.600 0.100 0.000 1.232 270 S CA -0.478 57.788 58.200 0.109 0.000 0.988 270 S CB 0.516 63.755 63.200 0.065 0.000 1.034 270 S HN 0.649 nan 8.310 nan 0.000 0.569 271 E N 0.930 121.169 120.200 0.066 0.000 2.047 271 E HA -0.167 4.183 4.350 0.001 0.000 0.191 271 E C 2.002 178.629 176.600 0.045 0.000 0.987 271 E CA 1.405 57.841 56.400 0.059 0.000 0.799 271 E CB -0.522 29.205 29.700 0.046 0.000 0.752 271 E HN 0.702 nan 8.360 nan 0.000 0.449 272 N N 0.606 119.321 118.700 0.024 0.000 2.205 272 N HA -0.155 4.586 4.740 0.001 0.000 0.186 272 N C 1.898 177.393 175.510 -0.024 0.000 1.015 272 N CA 0.721 53.773 53.050 0.002 0.000 0.862 272 N CB -0.036 38.446 38.487 -0.008 0.000 0.986 272 N HN 0.094 nan 8.380 nan 0.000 0.429 273 L N 0.381 121.582 121.223 -0.037 0.000 2.162 273 L HA 0.001 4.342 4.340 0.001 0.000 0.205 273 L C 2.121 178.935 176.870 -0.094 0.000 1.086 273 L CA 0.411 55.165 54.840 -0.144 0.000 0.778 273 L CB -0.301 41.613 42.059 -0.242 0.000 0.928 273 L HN 0.172 nan 8.230 nan 0.000 0.446 274 L N 0.030 121.292 121.223 0.066 0.000 2.017 274 L HA -0.235 4.105 4.340 0.001 0.000 0.208 274 L C 2.532 179.464 176.870 0.102 0.000 1.073 274 L CA 1.484 56.411 54.840 0.144 0.000 0.745 274 L CB -0.342 41.814 42.059 0.162 0.000 0.894 274 L HN 0.210 nan 8.230 nan 0.000 0.432 275 I N -0.358 120.255 120.570 0.072 0.000 2.208 275 I HA -0.327 3.843 4.170 0.001 0.000 0.245 275 I C 2.602 178.755 176.117 0.061 0.000 1.097 275 I CA 1.519 62.862 61.300 0.072 0.000 1.363 275 I CB -0.372 37.658 38.000 0.050 0.000 1.051 275 I HN 0.387 nan 8.210 nan 0.000 0.413 276 E N 0.889 121.095 120.200 0.010 0.000 2.031 276 E HA -0.210 4.141 4.350 0.001 0.000 0.193 276 E C 2.083 178.681 176.600 -0.002 0.000 0.994 276 E CA 2.065 58.455 56.400 -0.017 0.000 0.800 276 E CB 0.020 29.667 29.700 -0.088 0.000 0.752 276 E HN 0.381 nan 8.360 nan 0.000 0.447 277 T N 1.707 116.241 114.554 -0.035 0.000 2.720 277 T HA -0.153 4.197 4.350 0.001 0.000 0.268 277 T C 1.933 176.732 174.700 0.165 0.000 1.037 277 T CA 1.294 63.406 62.100 0.020 0.000 1.144 277 T CB -0.231 68.664 68.868 0.044 0.000 0.864 277 T HN 0.143 nan 8.240 nan 0.000 0.444 278 L N 0.620 121.951 121.223 0.179 0.000 1.994 278 L HA -0.170 4.170 4.340 0.001 0.000 0.208 278 L C 2.965 180.042 176.870 0.345 0.000 1.071 278 L CA 1.552 56.552 54.840 0.267 0.000 0.745 278 L CB -0.586 41.662 42.059 0.315 0.000 0.892 278 L HN 0.302 nan 8.230 nan 0.000 0.431 279 Q N -0.780 119.169 119.800 0.249 0.000 2.170 279 Q HA -0.169 4.171 4.340 0.001 0.000 0.203 279 Q C 2.370 178.473 176.000 0.172 0.000 0.976 279 Q CA 1.725 57.657 55.803 0.216 0.000 0.858 279 Q CB -0.067 28.744 28.738 0.123 0.000 0.907 279 Q HN 0.433 nan 8.270 nan 0.000 0.433 280 S N 0.251 116.033 115.700 0.135 0.000 2.357 280 S HA -0.094 4.376 4.470 0.001 0.000 0.221 280 S C 2.136 176.736 174.600 -0.000 0.000 1.031 280 S CA 1.044 59.308 58.200 0.107 0.000 0.982 280 S CB -0.116 63.190 63.200 0.178 0.000 0.853 280 S HN 0.268 nan 8.310 nan 0.000 0.458 281 S N 1.363 117.069 115.700 0.011 0.000 2.359 281 S HA -0.062 4.408 4.470 0.001 0.000 0.224 281 S C 1.555 175.934 174.600 -0.368 0.000 1.035 281 S CA 1.359 59.380 58.200 -0.298 0.000 1.018 281 S CB -0.471 62.668 63.200 -0.101 0.000 0.876 281 S HN 0.447 nan 8.310 nan 0.000 0.448 282 F N 1.557 121.473 119.950 -0.056 0.000 2.186 282 F HA 0.005 4.532 4.527 0.000 0.000 0.299 282 F C 2.480 178.251 175.800 -0.048 0.000 1.090 282 F CA 0.952 58.922 58.000 -0.050 0.000 1.307 282 F CB -0.510 38.503 39.000 0.021 0.000 1.019 282 F HN 0.245 nan 8.300 nan 0.000 0.489 283 E N 0.894 121.171 120.200 0.129 0.000 2.058 283 E HA -0.221 4.129 4.350 0.001 0.000 0.194 283 E C 2.260 178.864 176.600 0.007 0.000 0.997 283 E CA 1.618 58.060 56.400 0.071 0.000 0.801 283 E CB -0.270 29.465 29.700 0.058 0.000 0.746 283 E HN 0.411 nan 8.360 nan 0.000 0.450 284 I N 0.925 121.421 120.570 -0.122 0.000 2.286 284 I HA -0.298 3.872 4.170 0.001 0.000 0.248 284 I C 2.400 178.472 176.117 -0.076 0.000 1.115 284 I CA 0.863 62.063 61.300 -0.166 0.000 1.392 284 I CB -0.248 37.389 38.000 -0.604 0.000 1.065 284 I HN 0.227 nan 8.210 nan 0.000 0.418 285 L N 0.262 121.423 121.223 -0.103 0.000 2.083 285 L HA -0.176 4.164 4.340 0.001 0.000 0.209 285 L C 2.770 179.678 176.870 0.064 0.000 1.083 285 L CA 1.336 56.174 54.840 -0.004 0.000 0.752 285 L CB -0.576 41.463 42.059 -0.032 0.000 0.899 285 L HN 0.214 nan 8.230 nan 0.000 0.433 286 R N -0.050 120.502 120.500 0.087 0.000 2.092 286 R HA -0.183 4.157 4.340 0.001 0.000 0.231 286 R C 2.113 178.449 176.300 0.060 0.000 1.119 286 R CA 1.252 57.410 56.100 0.096 0.000 0.970 286 R CB -0.325 30.036 30.300 0.102 0.000 0.864 286 R HN 0.391 nan 8.270 nan 0.000 0.440 287 E N 1.550 121.786 120.200 0.060 0.000 2.153 287 E HA -0.173 4.177 4.350 0.001 0.000 0.194 287 E C 1.865 178.482 176.600 0.028 0.000 0.988 287 E CA 1.248 57.672 56.400 0.041 0.000 0.811 287 E CB 0.014 29.780 29.700 0.111 0.000 0.746 287 E HN 0.515 nan 8.360 nan 0.000 0.466 288 I N -4.430 116.193 120.570 0.089 0.000 3.603 288 I HA 0.339 4.509 4.170 0.001 0.000 0.297 288 I C 1.118 177.252 176.117 0.028 0.000 1.269 288 I CA 0.590 61.938 61.300 0.080 0.000 1.361 288 I CB 0.507 38.578 38.000 0.118 0.000 1.063 288 I HN 0.132 nan 8.210 nan 0.000 0.448 289 G N 1.969 110.790 108.800 0.034 0.000 2.215 289 G HA2 -0.161 3.799 3.960 0.001 0.000 0.198 289 G HA3 -0.161 3.799 3.960 0.001 0.000 0.198 289 G C -0.150 174.777 174.900 0.044 0.000 1.047 289 G CA -0.078 45.038 45.100 0.027 0.000 0.747 289 G HN 0.223 nan 8.290 nan 0.000 0.495 290 V N 0.816 120.779 119.914 0.081 0.000 2.455 290 V HA 0.699 4.819 4.120 0.001 0.000 0.273 290 V C 0.667 176.897 176.094 0.226 0.000 1.045 290 V CA 0.720 63.092 62.300 0.120 0.000 0.976 290 V CB 1.468 33.347 31.823 0.095 0.000 0.993 290 V HN 0.811 nan 8.190 nan 0.000 0.475 291 S N 3.499 119.315 115.700 0.194 0.000 2.603 291 S HA 0.613 5.083 4.470 0.001 0.000 0.274 291 S C 0.534 175.201 174.600 0.111 0.000 1.168 291 S CA 0.408 58.708 58.200 0.168 0.000 0.963 291 S CB 1.346 64.591 63.200 0.075 0.000 1.078 291 S HN 1.730 nan 8.310 nan 0.000 0.477 292 G N 3.425 112.252 108.800 0.046 0.000 2.184 292 G HA2 -0.221 3.739 3.960 0.001 0.000 0.264 292 G HA3 -0.221 3.739 3.960 0.001 0.000 0.264 292 G C -0.149 174.809 174.900 0.097 0.000 0.975 292 G CA 0.541 45.648 45.100 0.013 0.000 0.642 292 G HN 0.703 nan 8.290 nan 0.000 0.536 293 K N 1.245 121.775 120.400 0.217 0.000 2.234 293 K HA 0.421 4.742 4.320 0.001 0.000 0.282 293 K C -2.520 174.246 176.600 0.277 0.000 1.039 293 K CA -1.903 54.505 56.287 0.201 0.000 0.928 293 K CB 1.240 33.837 32.500 0.161 0.000 1.039 293 K HN -0.011 nan 8.250 nan 0.000 0.470 294 P HA 0.016 nan 4.420 nan 0.000 0.263 294 P C -0.698 176.724 177.300 0.203 0.000 1.195 294 P CA 0.508 63.734 63.100 0.209 0.000 0.762 294 P CB 0.340 32.105 31.700 0.109 0.000 0.799 295 I N 4.133 124.874 120.570 0.285 0.000 2.418 295 I HA 0.238 4.409 4.170 0.001 0.000 0.287 295 I C -0.345 175.916 176.117 0.239 0.000 1.008 295 I CA -1.056 60.366 61.300 0.203 0.000 1.104 295 I CB 1.743 39.832 38.000 0.148 0.000 1.264 295 I HN 0.128 nan 8.210 nan 0.000 0.438 296 L N 8.955 130.283 121.223 0.175 0.000 2.257 296 L HA 0.447 4.787 4.340 0.001 0.000 0.290 296 L C -0.537 176.424 176.870 0.153 0.000 1.044 296 L CA -0.248 54.718 54.840 0.210 0.000 0.810 296 L CB 1.283 43.450 42.059 0.180 0.000 1.193 296 L HN 0.266 nan 8.230 nan 0.000 0.425 297 V N 4.091 124.108 119.914 0.173 0.000 2.432 297 V HA 0.452 4.573 4.120 0.001 0.000 0.275 297 V C 0.434 176.598 176.094 0.118 0.000 1.043 297 V CA -0.249 62.134 62.300 0.138 0.000 0.925 297 V CB 1.179 33.110 31.823 0.181 0.000 0.985 297 V HN 0.882 nan 8.190 nan 0.000 0.466 298 T N 3.219 117.826 114.554 0.088 0.000 2.791 298 T HA 0.541 4.891 4.350 0.001 0.000 0.288 298 T C -0.679 174.058 174.700 0.062 0.000 0.999 298 T CA -0.646 61.499 62.100 0.074 0.000 0.952 298 T CB 1.105 70.010 68.868 0.061 0.000 0.938 298 T HN 0.268 nan 8.240 nan 0.000 0.444 299 L N 4.217 125.475 121.223 0.059 0.000 2.385 299 L HA 0.421 4.761 4.340 0.001 0.000 0.285 299 L C 0.244 177.122 176.870 0.014 0.000 1.125 299 L CA 0.041 54.907 54.840 0.042 0.000 0.890 299 L CB -0.600 41.486 42.059 0.046 0.000 1.251 299 L HN 0.757 nan 8.230 nan 0.000 0.445 300 N N 2.994 121.694 118.700 0.000 0.000 2.434 300 N HA 0.274 5.014 4.740 0.001 0.000 0.266 300 N C -0.207 175.273 175.510 -0.050 0.000 1.223 300 N CA -0.222 52.818 53.050 -0.017 0.000 0.972 300 N CB 0.674 39.156 38.487 -0.010 0.000 1.207 300 N HN 0.394 nan 8.380 nan 0.000 0.525 301 K N 0.165 120.536 120.400 -0.049 0.000 3.167 301 K HA -0.144 4.177 4.320 0.001 0.000 0.272 301 K C 0.857 177.416 176.600 -0.068 0.000 1.137 301 K CA 0.779 57.026 56.287 -0.067 0.000 0.800 301 K CB -1.941 30.497 32.500 -0.104 0.000 1.253 301 K HN 0.636 nan 8.250 nan 0.000 0.497 302 I N -1.657 118.882 120.570 -0.052 0.000 3.001 302 I HA -0.148 4.022 4.170 0.001 0.000 0.268 302 I C 1.734 177.819 176.117 -0.053 0.000 1.267 302 I CA 1.404 62.672 61.300 -0.054 0.000 1.472 302 I CB -0.240 37.732 38.000 -0.048 0.000 1.089 302 I HN 0.135 nan 8.210 nan 0.000 0.468 303 D N 1.810 122.182 120.400 -0.047 0.000 2.317 303 D HA -0.152 4.488 4.640 0.001 0.000 0.211 303 D C 1.296 177.570 176.300 -0.045 0.000 0.966 303 D CA 0.736 54.710 54.000 -0.042 0.000 0.876 303 D CB -0.204 40.575 40.800 -0.035 0.000 0.927 303 D HN 0.478 nan 8.370 nan 0.000 0.519 304 K N 0.220 120.588 120.400 -0.053 0.000 2.455 304 K HA 0.308 4.628 4.320 0.001 0.000 0.206 304 K C 0.224 176.790 176.600 -0.057 0.000 1.027 304 K CA -0.298 55.957 56.287 -0.054 0.000 1.113 304 K CB 1.125 33.588 32.500 -0.062 0.000 0.850 304 K HN 0.135 nan 8.250 nan 0.000 0.503 305 I N 2.220 122.757 120.570 -0.056 0.000 2.396 305 I HA 0.020 4.190 4.170 0.001 0.000 0.289 305 I C 0.151 176.243 176.117 -0.041 0.000 1.056 305 I CA -0.196 61.072 61.300 -0.052 0.000 1.365 305 I CB 0.618 38.584 38.000 -0.056 0.000 1.407 305 I HN 0.074 nan 8.210 nan 0.000 0.509 306 N N 5.765 124.447 118.700 -0.031 0.000 2.714 306 N HA 0.320 5.060 4.740 0.001 0.000 0.298 306 N C 0.124 175.623 175.510 -0.018 0.000 1.298 306 N CA -0.109 52.927 53.050 -0.023 0.000 1.007 306 N CB 1.190 39.666 38.487 -0.018 0.000 1.318 306 N HN 0.853 nan 8.380 nan 0.000 0.516 307 G N -0.882 107.904 108.800 -0.023 0.000 2.772 307 G HA2 0.181 4.142 3.960 0.001 0.000 0.284 307 G HA3 0.181 4.142 3.960 0.001 0.000 0.284 307 G C -1.721 173.160 174.900 -0.031 0.000 1.217 307 G CA -0.395 44.695 45.100 -0.017 0.000 0.831 307 G HN 0.155 nan 8.290 nan 0.000 0.523 308 D N -0.880 119.506 120.400 -0.024 0.000 2.193 308 D HA 0.500 5.141 4.640 0.001 0.000 0.249 308 D C 0.943 177.205 176.300 -0.064 0.000 1.034 308 D CA -0.628 53.346 54.000 -0.042 0.000 0.902 308 D CB 1.939 42.738 40.800 -0.002 0.000 1.182 308 D HN 0.149 nan 8.370 nan 0.000 0.436 309 L N 4.000 125.129 121.223 -0.157 0.000 2.121 309 L HA 0.060 4.400 4.340 0.001 0.000 0.200 309 L C 1.480 178.297 176.870 -0.087 0.000 1.077 309 L CA 1.278 56.012 54.840 -0.177 0.000 0.766 309 L CB -0.889 40.976 42.059 -0.323 0.000 0.931 309 L HN 0.561 nan 8.230 nan 0.000 0.452 310 Y N 0.549 120.860 120.300 0.019 0.000 2.193 310 Y HA -0.289 4.262 4.550 0.000 0.000 0.285 310 Y C 2.672 178.587 175.900 0.024 0.000 1.166 310 Y CA 1.729 59.841 58.100 0.021 0.000 1.181 310 Y CB -0.971 37.499 38.460 0.017 0.000 0.976 310 Y HN 0.248 nan 8.280 nan 0.000 0.520 311 K N 0.768 121.266 120.400 0.163 0.000 2.063 311 K HA -0.220 4.100 4.320 0.001 0.000 0.208 311 K C 1.846 178.498 176.600 0.087 0.000 1.048 311 K CA 1.849 58.200 56.287 0.106 0.000 0.928 311 K CB -0.091 32.453 32.500 0.075 0.000 0.713 311 K HN 0.288 nan 8.250 nan 0.000 0.442 312 K N 0.209 120.652 120.400 0.073 0.000 2.116 312 K HA -0.099 4.221 4.320 0.001 0.000 0.203 312 K C 2.076 178.727 176.600 0.086 0.000 1.052 312 K CA 0.684 57.013 56.287 0.071 0.000 0.952 312 K CB -0.101 32.430 32.500 0.052 0.000 0.729 312 K HN 0.064 nan 8.250 nan 0.000 0.446 313 L N 2.033 123.314 121.223 0.097 0.000 2.017 313 L HA -0.186 4.154 4.340 0.001 0.000 0.208 313 L C 1.413 178.348 176.870 0.108 0.000 1.073 313 L CA 1.958 56.865 54.840 0.112 0.000 0.745 313 L CB -0.366 41.783 42.059 0.150 0.000 0.894 313 L HN 0.102 nan 8.230 nan 0.000 0.432 314 D N -0.761 119.704 120.400 0.108 0.000 2.144 314 D HA -0.168 4.473 4.640 0.001 0.000 0.200 314 D C 2.230 178.574 176.300 0.073 0.000 0.978 314 D CA 0.984 55.033 54.000 0.081 0.000 0.833 314 D CB -0.252 40.591 40.800 0.071 0.000 0.961 314 D HN 0.268 nan 8.370 nan 0.000 0.470 315 L N 0.992 122.262 121.223 0.078 0.000 2.017 315 L HA -0.133 4.207 4.340 0.001 0.000 0.208 315 L C 2.151 179.074 176.870 0.088 0.000 1.073 315 L CA 1.352 56.237 54.840 0.074 0.000 0.745 315 L CB -0.667 41.436 42.059 0.074 0.000 0.894 315 L HN -0.080 nan 8.230 nan 0.000 0.432 316 V N 0.460 120.437 119.914 0.104 0.000 2.343 316 V HA -0.277 3.843 4.120 0.001 0.000 0.247 316 V C 2.662 178.835 176.094 0.132 0.000 1.051 316 V CA 1.947 64.326 62.300 0.132 0.000 1.036 316 V CB -0.567 31.339 31.823 0.139 0.000 0.654 316 V HN 0.534 nan 8.190 nan 0.000 0.451 317 E N 0.374 120.639 120.200 0.109 0.000 2.058 317 E HA -0.307 4.043 4.350 0.001 0.000 0.194 317 E C 2.328 178.972 176.600 0.073 0.000 0.997 317 E CA 1.879 58.337 56.400 0.096 0.000 0.801 317 E CB -0.106 29.640 29.700 0.077 0.000 0.746 317 E HN 0.571 nan 8.360 nan 0.000 0.450 318 K N 0.128 120.563 120.400 0.059 0.000 2.025 318 K HA -0.164 4.156 4.320 0.001 0.000 0.207 318 K C 2.338 178.954 176.600 0.027 0.000 1.049 318 K CA 1.084 57.393 56.287 0.036 0.000 0.933 318 K CB -0.195 32.324 32.500 0.032 0.000 0.714 318 K HN 0.140 nan 8.250 nan 0.000 0.438 319 L N 1.179 122.429 121.223 0.045 0.000 2.083 319 L HA -0.122 4.218 4.340 0.001 0.000 0.209 319 L C 1.972 178.834 176.870 -0.014 0.000 1.083 319 L CA 1.715 56.575 54.840 0.033 0.000 0.752 319 L CB -0.508 41.595 42.059 0.075 0.000 0.899 319 L HN 0.119 nan 8.230 nan 0.000 0.433 320 S N -0.495 115.223 115.700 0.030 0.000 2.368 320 S HA -0.160 4.310 4.470 0.001 0.000 0.224 320 S C 1.836 176.340 174.600 -0.160 0.000 1.029 320 S CA 1.356 59.517 58.200 -0.064 0.000 0.988 320 S CB -0.224 63.114 63.200 0.230 0.000 0.838 320 S HN 0.472 nan 8.310 nan 0.000 0.462 321 K N 0.934 121.314 120.400 -0.034 0.000 2.288 321 K HA -0.008 4.313 4.320 0.001 0.000 0.201 321 K C 1.790 178.348 176.600 -0.070 0.000 1.048 321 K CA 0.805 57.073 56.287 -0.031 0.000 0.956 321 K CB -0.040 32.461 32.500 0.002 0.000 0.746 321 K HN 0.447 nan 8.250 nan 0.000 0.461 322 E N 0.412 120.565 120.200 -0.079 0.000 2.299 322 E HA -0.024 4.327 4.350 0.001 0.000 0.193 322 E C 1.565 178.099 176.600 -0.110 0.000 0.998 322 E CA 0.537 56.893 56.400 -0.074 0.000 0.851 322 E CB 0.235 29.909 29.700 -0.044 0.000 0.795 322 E HN 0.229 nan 8.360 nan 0.000 0.492 323 L N -0.819 120.281 121.223 -0.205 0.000 2.556 323 L HA 0.204 4.544 4.340 0.001 0.000 0.226 323 L C 0.104 176.832 176.870 -0.237 0.000 1.089 323 L CA 0.014 54.698 54.840 -0.259 0.000 0.864 323 L CB 0.470 42.285 42.059 -0.408 0.000 1.067 323 L HN 0.075 nan 8.230 nan 0.000 0.477 324 Y N -1.129 118.924 120.300 -0.411 0.000 2.624 324 Y HA 0.539 5.089 4.550 0.000 0.000 0.334 324 Y C -1.050 174.787 175.900 -0.104 0.000 1.155 324 Y CA -0.978 56.976 58.100 -0.243 0.000 1.046 324 Y CB 1.965 40.261 38.460 -0.274 0.000 1.316 324 Y HN -0.244 nan 8.280 nan 0.000 0.457 325 S N 3.919 119.101 115.700 -0.864 0.000 2.537 325 S HA 0.703 5.173 4.470 0.001 0.000 0.271 325 S C -3.283 170.901 174.600 -0.692 0.000 1.148 325 S CA -1.271 56.635 58.200 -0.489 0.000 0.868 325 S CB 2.015 65.057 63.200 -0.264 0.000 1.115 325 S HN 0.363 nan 8.310 nan 0.000 0.461 326 P HA 0.467 nan 4.420 nan 0.000 0.290 326 P C -1.007 176.432 177.300 0.232 0.000 1.276 326 P CA -0.644 62.475 63.100 0.032 0.000 0.808 326 P CB 0.417 32.162 31.700 0.074 0.000 0.966 327 I N 4.281 124.975 120.570 0.206 0.000 2.297 327 I HA 0.112 4.282 4.170 0.001 0.000 0.291 327 I C 1.288 177.538 176.117 0.222 0.000 1.033 327 I CA -0.427 61.033 61.300 0.266 0.000 1.253 327 I CB 0.023 38.152 38.000 0.215 0.000 1.396 327 I HN 0.421 nan 8.210 nan 0.000 0.476 328 F N 4.997 125.025 119.950 0.130 0.000 2.102 328 F HA -0.123 4.404 4.527 0.001 0.000 0.298 328 F C 0.734 176.585 175.800 0.084 0.000 1.105 328 F CA 1.531 59.587 58.000 0.094 0.000 1.239 328 F CB 0.370 39.423 39.000 0.088 0.000 0.991 328 F HN 0.568 nan 8.300 nan 0.000 0.474 329 D N -2.013 118.487 120.400 0.167 0.000 2.755 329 D HA 0.330 4.970 4.640 0.001 0.000 0.277 329 D C -1.860 174.528 176.300 0.146 0.000 1.261 329 D CA -0.278 53.758 54.000 0.060 0.000 0.759 329 D CB 1.719 42.525 40.800 0.010 0.000 1.279 329 D HN -0.243 nan 8.370 nan 0.000 0.420 330 V N 2.210 122.188 119.914 0.107 0.000 2.462 330 V HA 0.486 4.607 4.120 0.001 0.000 0.288 330 V C -0.218 175.938 176.094 0.103 0.000 1.020 330 V CA -0.653 61.718 62.300 0.119 0.000 0.857 330 V CB 0.976 32.869 31.823 0.117 0.000 1.013 330 V HN 0.512 nan 8.190 nan 0.000 0.431 331 I N 2.672 123.305 120.570 0.105 0.000 2.569 331 I HA 0.811 4.982 4.170 0.001 0.000 0.296 331 I C -2.915 173.247 176.117 0.075 0.000 1.028 331 I CA -2.780 58.575 61.300 0.090 0.000 1.082 331 I CB 2.859 40.914 38.000 0.092 0.000 1.264 331 I HN 0.299 nan 8.210 nan 0.000 0.429 332 P HA 0.498 nan 4.420 nan 0.000 0.280 332 P C -0.723 176.594 177.300 0.028 0.000 1.244 332 P CA -0.229 62.894 63.100 0.037 0.000 0.784 332 P CB 1.032 32.744 31.700 0.021 0.000 0.913 333 I N -2.008 118.572 120.570 0.017 0.000 3.352 333 I HA 0.774 4.945 4.170 0.001 0.000 0.316 333 I C -1.098 175.017 176.117 -0.003 0.000 1.214 333 I CA -1.103 60.204 61.300 0.012 0.000 0.934 333 I CB 2.404 40.418 38.000 0.022 0.000 1.310 333 I HN 0.170 nan 8.210 nan 0.000 0.475 334 S N 1.126 116.823 115.700 -0.005 0.000 2.461 334 S HA 0.630 5.101 4.470 0.001 0.000 0.216 334 S C 0.502 175.096 174.600 -0.009 0.000 1.201 334 S CA 0.089 58.281 58.200 -0.013 0.000 1.171 334 S CB 1.115 64.303 63.200 -0.019 0.000 1.169 334 S HN 1.021 nan 8.310 nan 0.000 0.456 335 A N 4.258 127.074 122.820 -0.006 0.000 1.948 335 A HA -0.060 4.260 4.320 0.001 0.000 0.220 335 A C 1.734 179.313 177.584 -0.009 0.000 1.177 335 A CA 1.674 53.709 52.037 -0.003 0.000 0.636 335 A CB -0.548 18.456 19.000 0.006 0.000 0.815 335 A HN 0.693 nan 8.150 nan 0.000 0.449 336 L N -0.457 120.759 121.223 -0.012 0.000 2.005 336 L HA -0.084 4.256 4.340 0.001 0.000 0.207 336 L C 2.129 178.989 176.870 -0.016 0.000 1.072 336 L CA 1.771 56.603 54.840 -0.015 0.000 0.744 336 L CB -0.427 41.622 42.059 -0.017 0.000 0.895 336 L HN 0.178 nan 8.230 nan 0.000 0.433 337 K N -0.023 120.367 120.400 -0.017 0.000 2.487 337 K HA 0.112 4.432 4.320 0.001 0.000 0.192 337 K C 0.591 177.182 176.600 -0.014 0.000 1.027 337 K CA 0.062 56.339 56.287 -0.016 0.000 1.054 337 K CB 0.032 32.521 32.500 -0.018 0.000 0.824 337 K HN 0.249 nan 8.250 nan 0.000 0.510 338 R N -0.458 120.034 120.500 -0.013 0.000 3.954 338 R HA -0.110 4.230 4.340 0.001 0.000 0.422 338 R C -0.467 175.829 176.300 -0.007 0.000 1.091 338 R CA 0.948 57.041 56.100 -0.011 0.000 1.168 338 R CB -2.708 27.584 30.300 -0.014 0.000 1.752 338 R HN 0.085 nan 8.270 nan 0.000 0.547 339 T N 1.768 116.318 114.554 -0.007 0.000 2.871 339 T HA 0.043 4.393 4.350 0.001 0.000 0.296 339 T C 0.940 175.642 174.700 0.004 0.000 0.998 339 T CA 0.488 62.586 62.100 -0.004 0.000 1.162 339 T CB 0.461 69.324 68.868 -0.009 0.000 0.947 339 T HN 0.330 nan 8.240 nan 0.000 0.536 340 N N 0.744 119.450 118.700 0.010 0.000 2.863 340 N HA -0.162 4.578 4.740 0.001 0.000 0.245 340 N C 0.978 176.502 175.510 0.023 0.000 1.001 340 N CA 0.577 53.639 53.050 0.020 0.000 0.901 340 N CB -1.470 37.033 38.487 0.026 0.000 1.124 340 N HN 0.622 nan 8.380 nan 0.000 0.582 341 L N 0.389 121.620 121.223 0.014 0.000 2.131 341 L HA -0.127 4.213 4.340 0.001 0.000 0.210 341 L C 2.024 178.904 176.870 0.016 0.000 1.092 341 L CA 1.166 56.014 54.840 0.013 0.000 0.759 341 L CB -0.202 41.857 42.059 0.001 0.000 0.903 341 L HN 0.181 nan 8.230 nan 0.000 0.435 342 E N -0.057 120.151 120.200 0.013 0.000 2.106 342 E HA -0.199 4.151 4.350 0.001 0.000 0.192 342 E C 2.098 178.714 176.600 0.026 0.000 0.984 342 E CA 0.898 57.306 56.400 0.012 0.000 0.806 342 E CB -0.198 29.505 29.700 0.005 0.000 0.750 342 E HN 0.290 nan 8.360 nan 0.000 0.458 343 L N 0.963 122.207 121.223 0.035 0.000 2.056 343 L HA -0.115 4.225 4.340 0.001 0.000 0.207 343 L C 2.257 179.170 176.870 0.073 0.000 1.078 343 L CA 1.175 56.046 54.840 0.052 0.000 0.749 343 L CB -0.698 41.393 42.059 0.053 0.000 0.901 343 L HN 0.095 nan 8.230 nan 0.000 0.433 344 L N -0.170 121.092 121.223 0.065 0.000 2.012 344 L HA -0.210 4.130 4.340 0.001 0.000 0.210 344 L C 2.696 179.613 176.870 0.079 0.000 1.073 344 L CA 1.783 56.669 54.840 0.076 0.000 0.748 344 L CB -0.713 41.381 42.059 0.057 0.000 0.891 344 L HN 0.253 nan 8.230 nan 0.000 0.431 345 R N -0.410 120.125 120.500 0.058 0.000 2.103 345 R HA -0.190 4.151 4.340 0.001 0.000 0.242 345 R C 1.932 178.289 176.300 0.095 0.000 1.142 345 R CA 1.758 57.894 56.100 0.060 0.000 0.960 345 R CB -0.501 29.817 30.300 0.030 0.000 0.858 345 R HN 0.498 nan 8.270 nan 0.000 0.439 346 D N 0.222 120.675 120.400 0.089 0.000 2.117 346 D HA -0.138 4.502 4.640 0.001 0.000 0.197 346 D C 1.792 178.213 176.300 0.202 0.000 0.987 346 D CA 1.090 55.162 54.000 0.120 0.000 0.829 346 D CB -0.069 40.781 40.800 0.083 0.000 0.961 346 D HN 0.029 nan 8.370 nan 0.000 0.460 347 K N 0.514 121.030 120.400 0.194 0.000 2.097 347 K HA -0.038 4.283 4.320 0.001 0.000 0.205 347 K C 2.059 178.756 176.600 0.162 0.000 1.050 347 K CA 0.288 56.745 56.287 0.282 0.000 0.938 347 K CB -0.265 32.420 32.500 0.309 0.000 0.718 347 K HN 0.219 nan 8.250 nan 0.000 0.442 348 I N 0.157 120.786 120.570 0.098 0.000 2.286 348 I HA -0.258 3.912 4.170 0.001 0.000 0.248 348 I C 2.319 178.452 176.117 0.026 0.000 1.115 348 I CA 1.120 62.429 61.300 0.015 0.000 1.392 348 I CB -1.090 36.934 38.000 0.041 0.000 1.065 348 I HN 0.095 nan 8.210 nan 0.000 0.418 349 Y N 2.131 122.429 120.300 -0.004 0.000 2.163 349 Y HA -0.231 4.319 4.550 0.001 0.000 0.288 349 Y C 2.735 178.642 175.900 0.012 0.000 1.136 349 Y CA 1.677 59.779 58.100 0.004 0.000 1.147 349 Y CB -0.242 38.232 38.460 0.022 0.000 0.987 349 Y HN 0.196 nan 8.280 nan 0.000 0.509 350 Q N -0.473 119.433 119.800 0.178 0.000 2.135 350 Q HA -0.215 4.125 4.340 0.001 0.000 0.204 350 Q C 2.115 178.113 176.000 -0.004 0.000 0.981 350 Q CA 1.744 57.641 55.803 0.157 0.000 0.856 350 Q CB -0.345 28.619 28.738 0.377 0.000 0.902 350 Q HN 0.473 nan 8.270 nan 0.000 0.425 351 L N 0.453 121.535 121.223 -0.235 0.000 2.072 351 L HA -0.031 4.310 4.340 0.001 0.000 0.205 351 L C 2.152 178.856 176.870 -0.277 0.000 1.079 351 L CA 1.840 56.371 54.840 -0.515 0.000 0.752 351 L CB -0.782 40.775 42.059 -0.838 0.000 0.906 351 L HN 0.112 nan 8.230 nan 0.000 0.436 352 A N -1.469 121.206 122.820 -0.243 0.000 1.877 352 A HA -0.202 4.118 4.320 0.001 0.000 0.216 352 A C 2.252 179.695 177.584 -0.236 0.000 1.186 352 A CA 2.306 54.215 52.037 -0.214 0.000 0.620 352 A CB -1.237 17.640 19.000 -0.204 0.000 0.822 352 A HN 0.481 nan 8.150 nan 0.000 0.443 353 T N -0.003 114.342 114.554 -0.348 0.000 2.720 353 T HA -0.139 4.211 4.350 0.001 0.000 0.268 353 T C 1.301 175.922 174.700 -0.131 0.000 1.037 353 T CA 1.443 63.372 62.100 -0.285 0.000 1.144 353 T CB -0.277 68.391 68.868 -0.335 0.000 0.864 353 T HN 0.717 nan 8.240 nan 0.000 0.444 354 Q N 0.000 119.745 119.800 -0.092 0.000 2.315 354 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 354 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 354 Q CB 0.000 28.762 28.738 0.039 0.000 1.108 354 Q HN 0.000 nan 8.270 nan 0.000 0.481