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 3c7u_1_C DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRID AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPVA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGERGSRGI IAALGPDGKP SRIVVIYTTG SQATMDERNR DATA SEQUENCE QIAEIGASLI KHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.276 175.328 -0.086 0.000 0.993 26 H CA 0.000 56.070 56.048 0.036 0.000 1.023 26 H CB 0.000 29.843 29.762 0.136 0.000 1.292 27 P HA 0.146 nan 4.420 nan 0.000 0.287 27 P C 0.133 177.318 177.300 -0.192 0.000 1.835 27 P CA -0.147 62.904 63.100 -0.082 0.000 1.281 27 P CB 0.531 32.225 31.700 -0.011 0.000 1.750 28 E N 0.234 120.144 120.200 -0.485 0.000 2.510 28 E HA -0.074 4.277 4.350 0.002 0.000 0.202 28 E C 0.416 176.920 176.600 -0.160 0.000 1.072 28 E CA 0.905 57.089 56.400 -0.361 0.000 0.883 28 E CB 0.022 29.426 29.700 -0.493 0.000 0.818 28 E HN 0.122 nan 8.360 nan 0.000 0.548 29 T N 0.168 114.652 114.554 -0.116 0.000 2.939 29 T HA 0.057 4.409 4.350 0.002 0.000 0.254 29 T C 1.224 175.803 174.700 -0.202 0.000 1.041 29 T CA 0.418 62.468 62.100 -0.083 0.000 1.142 29 T CB 0.167 69.036 68.868 0.002 0.000 0.874 29 T HN 0.143 nan 8.240 nan 0.000 0.452 30 L N 1.706 122.821 121.223 -0.180 0.000 2.851 30 L HA 0.352 4.694 4.340 0.002 0.000 0.237 30 L C 1.607 178.313 176.870 -0.273 0.000 1.257 30 L CA -0.069 54.594 54.840 -0.295 0.000 1.061 30 L CB 0.223 42.159 42.059 -0.204 0.000 1.372 30 L HN 0.067 nan 8.230 nan 0.000 0.493 31 V N -0.480 119.320 119.914 -0.190 0.000 2.685 31 V HA -0.047 4.074 4.120 0.002 0.000 0.244 31 V C 2.386 178.386 176.094 -0.158 0.000 1.054 31 V CA 1.168 63.377 62.300 -0.153 0.000 1.076 31 V CB 0.545 32.310 31.823 -0.096 0.000 0.725 31 V HN 0.407 nan 8.190 nan 0.000 0.467 32 K N 0.360 120.664 120.400 -0.160 0.000 2.155 32 K HA -0.003 4.318 4.320 0.002 0.000 0.203 32 K C 1.779 178.280 176.600 -0.165 0.000 1.052 32 K CA 1.771 57.977 56.287 -0.136 0.000 0.948 32 K CB -0.709 31.721 32.500 -0.117 0.000 0.728 32 K HN 0.411 nan 8.250 nan 0.000 0.448 33 V N 1.696 121.460 119.914 -0.250 0.000 2.439 33 V HA -0.315 3.806 4.120 0.002 0.000 0.253 33 V C 2.389 178.358 176.094 -0.207 0.000 1.074 33 V CA 1.661 63.794 62.300 -0.278 0.000 1.076 33 V CB -0.579 30.940 31.823 -0.507 0.000 0.664 33 V HN 0.329 nan 8.190 nan 0.000 0.461 34 K N 0.583 120.863 120.400 -0.199 0.000 1.990 34 K HA -0.300 4.021 4.320 0.002 0.000 0.225 34 K C 2.123 178.688 176.600 -0.057 0.000 1.053 34 K CA 2.510 58.734 56.287 -0.105 0.000 0.982 34 K CB -0.950 31.499 32.500 -0.084 0.000 0.734 34 K HN 0.588 nan 8.250 nan 0.000 0.448 35 D N 0.043 120.409 120.400 -0.058 0.000 2.097 35 D HA -0.140 4.502 4.640 0.002 0.000 0.195 35 D C 1.537 177.819 176.300 -0.030 0.000 0.989 35 D CA 1.645 55.623 54.000 -0.036 0.000 0.827 35 D CB -0.166 40.611 40.800 -0.038 0.000 0.966 35 D HN 0.261 nan 8.370 nan 0.000 0.456 36 A N 0.206 122.997 122.820 -0.049 0.000 2.246 36 A HA -0.264 4.057 4.320 0.002 0.000 0.224 36 A C 1.906 179.488 177.584 -0.002 0.000 1.177 36 A CA 2.221 54.236 52.037 -0.038 0.000 0.682 36 A CB -0.550 18.405 19.000 -0.075 0.000 0.814 36 A HN 0.517 nan 8.150 nan 0.000 0.491 37 E N -2.451 117.750 120.200 0.001 0.000 2.606 37 E HA 0.025 4.376 4.350 0.002 0.000 0.224 37 E C 0.497 177.114 176.600 0.028 0.000 0.930 37 E CA 0.349 56.769 56.400 0.033 0.000 1.125 37 E CB 0.515 30.245 29.700 0.050 0.000 1.123 37 E HN 0.660 nan 8.360 nan 0.000 0.522 38 D N 0.296 120.703 120.400 0.011 0.000 2.652 38 D HA -0.051 4.590 4.640 0.002 0.000 0.261 38 D C 1.694 178.000 176.300 0.010 0.000 1.024 38 D CA 0.201 54.207 54.000 0.011 0.000 0.958 38 D CB -0.114 40.688 40.800 0.003 0.000 1.113 38 D HN -0.028 nan 8.370 nan 0.000 0.471 39 Q N 0.166 119.968 119.800 0.003 0.000 2.181 39 Q HA -0.085 4.256 4.340 0.002 0.000 0.205 39 Q C 2.073 178.080 176.000 0.011 0.000 0.980 39 Q CA 0.870 56.675 55.803 0.004 0.000 0.862 39 Q CB 0.037 28.773 28.738 -0.004 0.000 0.905 39 Q HN 0.222 nan 8.270 nan 0.000 0.429 40 L N -1.479 119.754 121.223 0.016 0.000 2.362 40 L HA 0.197 4.538 4.340 0.002 0.000 0.204 40 L C 1.053 177.946 176.870 0.039 0.000 1.060 40 L CA 1.313 56.170 54.840 0.028 0.000 0.827 40 L CB -0.335 41.743 42.059 0.031 0.000 1.027 40 L HN 0.336 nan 8.230 nan 0.000 0.474 41 G N -0.133 108.692 108.800 0.041 0.000 2.314 41 G HA2 0.039 4.000 3.960 0.002 0.000 0.292 41 G HA3 0.039 4.000 3.960 0.002 0.000 0.292 41 G C 0.182 175.116 174.900 0.057 0.000 1.059 41 G CA 0.601 45.728 45.100 0.044 0.000 0.982 41 G HN 0.778 nan 8.290 nan 0.000 0.505 42 A N -0.872 121.995 122.820 0.078 0.000 2.515 42 A HA 0.888 5.209 4.320 0.002 0.000 0.299 42 A C 0.067 177.739 177.584 0.147 0.000 1.179 42 A CA -0.706 51.391 52.037 0.099 0.000 0.656 42 A CB 0.847 19.909 19.000 0.102 0.000 1.306 42 A HN 0.583 nan 8.150 nan 0.000 0.459 43 R N -0.290 120.323 120.500 0.187 0.000 2.490 43 R HA 0.552 4.893 4.340 0.002 0.000 0.280 43 R C -1.114 175.452 176.300 0.444 0.000 1.077 43 R CA -0.236 56.042 56.100 0.297 0.000 1.065 43 R CB 0.960 31.395 30.300 0.225 0.000 1.003 43 R HN 0.403 nan 8.270 nan 0.000 0.470 44 V N 0.797 120.998 119.914 0.477 0.000 2.841 44 V HA 0.664 4.786 4.120 0.002 0.000 0.310 44 V C 0.072 176.430 176.094 0.439 0.000 1.090 44 V CA -0.879 61.631 62.300 0.349 0.000 0.930 44 V CB 2.287 34.238 31.823 0.215 0.000 1.014 44 V HN 0.981 nan 8.190 nan 0.000 0.425 45 G N 2.172 110.992 108.800 0.033 0.000 2.638 45 G HA2 0.725 4.686 3.960 0.002 0.000 0.302 45 G HA3 0.725 4.686 3.960 0.002 0.000 0.302 45 G C -1.987 172.978 174.900 0.109 0.000 1.365 45 G CA -0.602 44.549 45.100 0.085 0.000 0.987 45 G HN 1.002 nan 8.290 nan 0.000 0.495 46 Y N 1.282 121.635 120.300 0.088 0.000 2.624 46 Y HA 0.795 5.346 4.550 0.001 0.000 0.334 46 Y C -1.929 174.016 175.900 0.076 0.000 1.155 46 Y CA -1.299 56.828 58.100 0.046 0.000 1.046 46 Y CB 1.786 40.276 38.460 0.049 0.000 1.316 46 Y HN 0.747 nan 8.280 nan 0.000 0.457 47 I N 3.251 123.457 120.570 -0.606 0.000 2.828 47 I HA 0.365 4.536 4.170 0.002 0.000 0.295 47 I C -2.082 173.683 176.117 -0.586 0.000 1.459 47 I CA -0.463 60.462 61.300 -0.624 0.000 1.015 47 I CB 2.222 40.082 38.000 -0.232 0.000 1.345 47 I HN 0.894 nan 8.210 nan 0.000 0.449 48 E N 6.461 126.368 120.200 -0.488 0.000 2.224 48 E HA 0.584 4.935 4.350 0.002 0.000 0.265 48 E C -2.051 174.437 176.600 -0.185 0.000 0.878 48 E CA -0.600 55.640 56.400 -0.266 0.000 0.759 48 E CB 1.889 31.462 29.700 -0.211 0.000 1.164 48 E HN 0.413 nan 8.360 nan 0.000 0.414 49 L N 2.985 124.133 121.223 -0.125 0.000 2.333 49 L HA 0.351 4.692 4.340 0.002 0.000 0.263 49 L C -0.560 176.256 176.870 -0.090 0.000 1.014 49 L CA -0.653 54.128 54.840 -0.099 0.000 0.820 49 L CB 1.819 43.839 42.059 -0.064 0.000 1.352 49 L HN 0.588 nan 8.230 nan 0.000 0.421 50 D N 0.240 120.589 120.400 -0.086 0.000 2.317 50 D HA 0.181 4.822 4.640 0.002 0.000 0.252 50 D C 1.014 177.293 176.300 -0.035 0.000 1.174 50 D CA -0.273 53.684 54.000 -0.071 0.000 0.866 50 D CB 0.911 41.666 40.800 -0.074 0.000 1.127 50 D HN 0.431 nan 8.370 nan 0.000 0.467 51 L N 5.093 126.311 121.223 -0.009 0.000 2.012 51 L HA -0.198 4.143 4.340 0.002 0.000 0.210 51 L C 1.461 178.326 176.870 -0.009 0.000 1.073 51 L CA 1.827 56.669 54.840 0.004 0.000 0.748 51 L CB -0.770 41.304 42.059 0.026 0.000 0.891 51 L HN 0.599 nan 8.230 nan 0.000 0.431 52 N N -0.756 117.936 118.700 -0.014 0.000 2.058 52 N HA -0.166 4.575 4.740 0.002 0.000 0.191 52 N C 1.658 177.154 175.510 -0.024 0.000 1.037 52 N CA 1.839 54.877 53.050 -0.020 0.000 0.848 52 N CB -0.400 38.075 38.487 -0.021 0.000 1.021 52 N HN 0.554 nan 8.380 nan 0.000 0.422 53 S N -0.736 114.947 115.700 -0.029 0.000 2.503 53 S HA 0.288 4.759 4.470 0.002 0.000 0.215 53 S C 1.589 176.169 174.600 -0.034 0.000 1.003 53 S CA 0.484 58.665 58.200 -0.031 0.000 0.910 53 S CB 0.444 63.624 63.200 -0.034 0.000 0.790 53 S HN 0.512 nan 8.310 nan 0.000 0.514 54 G N 1.425 110.204 108.800 -0.035 0.000 2.184 54 G HA2 -0.299 3.662 3.960 0.002 0.000 0.264 54 G HA3 -0.299 3.662 3.960 0.002 0.000 0.264 54 G C 0.003 174.876 174.900 -0.046 0.000 0.975 54 G CA 0.383 45.460 45.100 -0.038 0.000 0.642 54 G HN 0.587 nan 8.290 nan 0.000 0.536 55 K N 0.280 120.650 120.400 -0.051 0.000 2.451 55 K HA 0.375 4.696 4.320 0.002 0.000 0.280 55 K C 0.997 177.555 176.600 -0.070 0.000 1.020 55 K CA -0.187 56.066 56.287 -0.057 0.000 1.008 55 K CB 0.526 32.991 32.500 -0.058 0.000 0.917 55 K HN 0.338 nan 8.250 nan 0.000 0.478 56 I N 4.890 125.419 120.570 -0.069 0.000 2.529 56 I HA -0.058 4.113 4.170 0.002 0.000 0.284 56 I C 1.194 177.257 176.117 -0.090 0.000 1.082 56 I CA 0.059 61.309 61.300 -0.083 0.000 1.406 56 I CB 0.625 38.583 38.000 -0.071 0.000 1.405 56 I HN 0.573 nan 8.210 nan 0.000 0.548 57 L N 4.304 125.458 121.223 -0.115 0.000 2.537 57 L HA 0.371 4.712 4.340 0.002 0.000 0.224 57 L C 0.572 177.388 176.870 -0.090 0.000 1.065 57 L CA 0.347 55.117 54.840 -0.116 0.000 0.860 57 L CB 0.330 42.289 42.059 -0.166 0.000 1.086 57 L HN 0.649 nan 8.230 nan 0.000 0.482 58 E N -0.235 119.901 120.200 -0.106 0.000 2.388 58 E HA 0.378 4.729 4.350 0.002 0.000 0.281 58 E C -1.526 174.985 176.600 -0.148 0.000 1.046 58 E CA -0.224 56.142 56.400 -0.056 0.000 0.825 58 E CB 2.141 31.858 29.700 0.028 0.000 1.243 58 E HN 0.008 nan 8.360 nan 0.000 0.438 59 S N 2.050 117.737 115.700 -0.021 0.000 2.587 59 S HA 0.771 5.242 4.470 0.002 0.000 0.269 59 S C -1.705 173.048 174.600 0.254 0.000 1.154 59 S CA -0.826 57.361 58.200 -0.021 0.000 0.824 59 S CB 1.433 64.604 63.200 -0.048 0.000 1.118 59 S HN 0.481 nan 8.310 nan 0.000 0.462 60 F N 1.841 121.866 119.950 0.126 0.000 2.651 60 F HA 0.566 5.094 4.527 0.002 0.000 0.329 60 F C 0.090 175.988 175.800 0.163 0.000 1.186 60 F CA -0.406 57.695 58.000 0.169 0.000 1.046 60 F CB 1.513 40.659 39.000 0.243 0.000 1.296 60 F HN 0.931 nan 8.300 nan 0.000 0.497 61 R N 3.954 124.201 120.500 -0.421 0.000 3.301 61 R HA -0.161 4.180 4.340 0.002 0.000 0.249 61 R C -2.149 174.196 176.300 0.075 0.000 0.964 61 R CA 0.680 56.672 56.100 -0.181 0.000 0.653 61 R CB -1.156 29.056 30.300 -0.147 0.000 1.043 61 R HN 0.479 nan 8.270 nan 0.000 0.454 62 P HA -0.127 nan 4.420 nan 0.000 0.233 62 P C 0.047 177.402 177.300 0.092 0.000 1.167 62 P CA 1.115 64.262 63.100 0.078 0.000 0.770 62 P CB 0.312 32.023 31.700 0.018 0.000 0.837 63 E N -0.405 119.835 120.200 0.067 0.000 2.624 63 E HA 0.161 4.512 4.350 0.002 0.000 0.210 63 E C 0.060 176.685 176.600 0.042 0.000 0.997 63 E CA -0.194 56.236 56.400 0.050 0.000 0.999 63 E CB 0.494 30.201 29.700 0.013 0.000 1.040 63 E HN 0.399 nan 8.360 nan 0.000 0.469 64 E N 1.367 121.620 120.200 0.087 0.000 2.283 64 E HA 0.312 4.663 4.350 0.002 0.000 0.271 64 E C -0.186 176.393 176.600 -0.034 0.000 1.031 64 E CA -0.465 55.918 56.400 -0.027 0.000 0.868 64 E CB 1.385 31.045 29.700 -0.067 0.000 1.094 64 E HN -0.026 nan 8.360 nan 0.000 0.401 65 R N 1.529 121.903 120.500 -0.211 0.000 2.459 65 R HA 0.455 4.797 4.340 0.002 0.000 0.281 65 R C -0.875 175.152 176.300 -0.455 0.000 1.050 65 R CA -0.147 55.851 56.100 -0.170 0.000 1.055 65 R CB 0.647 30.865 30.300 -0.136 0.000 1.045 65 R HN 0.320 nan 8.270 nan 0.000 0.495 66 F N 1.738 121.587 119.950 -0.169 0.000 2.601 66 F HA 0.344 4.872 4.527 0.002 0.000 0.309 66 F C -2.032 173.594 175.800 -0.290 0.000 1.089 66 F CA -2.530 55.343 58.000 -0.212 0.000 0.940 66 F CB 2.002 40.829 39.000 -0.288 0.000 1.273 66 F HN 0.359 nan 8.300 nan 0.000 0.450 67 P HA 0.114 nan 4.420 nan 0.000 0.268 67 P C 0.234 177.480 177.300 -0.089 0.000 1.204 67 P CA 0.104 63.184 63.100 -0.033 0.000 0.768 67 P CB 0.883 32.602 31.700 0.031 0.000 0.842 68 M N 2.090 121.655 119.600 -0.058 0.000 2.200 68 M HA -0.109 4.372 4.480 0.002 0.000 0.265 68 M C 1.206 177.635 176.300 0.215 0.000 1.066 68 M CA 1.470 56.800 55.300 0.050 0.000 1.127 68 M CB -0.477 32.202 32.600 0.132 0.000 1.379 68 M HN 0.410 nan 8.290 nan 0.000 0.420 69 M N -1.760 117.942 119.600 0.170 0.000 7.319 69 M HA -0.341 4.140 4.480 0.002 0.000 0.114 69 M C 0.999 177.501 176.300 0.337 0.000 0.480 69 M CA 1.071 56.492 55.300 0.201 0.000 1.311 69 M CB -1.337 31.367 32.600 0.173 0.000 0.421 69 M HN 0.003 nan 8.290 nan 0.000 0.204 70 S N -0.155 115.687 115.700 0.237 0.000 2.555 70 S HA -0.049 4.422 4.470 0.002 0.000 0.230 70 S C 1.541 176.171 174.600 0.050 0.000 0.978 70 S CA 1.324 59.620 58.200 0.160 0.000 0.934 70 S CB -0.639 62.585 63.200 0.040 0.000 0.766 70 S HN 0.772 nan 8.310 nan 0.000 0.533 71 T N 0.188 114.831 114.554 0.148 0.000 3.007 71 T HA -0.118 4.233 4.350 0.002 0.000 0.270 71 T C 1.552 176.312 174.700 0.101 0.000 1.107 71 T CA 0.841 63.011 62.100 0.116 0.000 1.118 71 T CB -0.788 68.212 68.868 0.220 0.000 0.889 71 T HN 0.570 nan 8.240 nan 0.000 0.506 72 F N 2.047 122.043 119.950 0.076 0.000 2.333 72 F HA 0.226 4.755 4.527 0.002 0.000 0.300 72 F C 1.890 177.704 175.800 0.025 0.000 1.083 72 F CA 0.315 58.346 58.000 0.051 0.000 1.395 72 F CB -0.504 38.511 39.000 0.024 0.000 1.056 72 F HN 0.033 nan 8.300 nan 0.000 0.529 73 K N 0.842 120.616 120.400 -1.042 0.000 2.211 73 K HA -0.102 4.219 4.320 0.002 0.000 0.204 73 K C 2.042 178.416 176.600 -0.377 0.000 1.047 73 K CA 1.414 57.170 56.287 -0.886 0.000 0.935 73 K CB -0.409 31.692 32.500 -0.665 0.000 0.728 73 K HN 0.303 nan 8.250 nan 0.000 0.452 74 V N 1.607 121.407 119.914 -0.191 0.000 2.379 74 V HA -0.200 3.921 4.120 0.002 0.000 0.245 74 V C 2.087 178.186 176.094 0.009 0.000 1.044 74 V CA 1.472 63.746 62.300 -0.044 0.000 1.036 74 V CB -0.358 31.478 31.823 0.022 0.000 0.664 74 V HN 0.277 nan 8.190 nan 0.000 0.453 75 L N -0.668 120.575 121.223 0.032 0.000 2.083 75 L HA -0.169 4.172 4.340 0.002 0.000 0.209 75 L C 2.475 179.385 176.870 0.066 0.000 1.083 75 L CA 1.178 56.090 54.840 0.119 0.000 0.752 75 L CB -0.687 41.486 42.059 0.190 0.000 0.899 75 L HN 0.355 nan 8.230 nan 0.000 0.433 76 L N -0.127 121.090 121.223 -0.010 0.000 2.017 76 L HA -0.199 4.142 4.340 0.002 0.000 0.208 76 L C 2.433 179.236 176.870 -0.111 0.000 1.073 76 L CA 1.848 56.656 54.840 -0.052 0.000 0.745 76 L CB -0.696 41.311 42.059 -0.086 0.000 0.894 76 L HN 0.222 nan 8.230 nan 0.000 0.432 77 c N 0.347 118.883 118.600 -0.106 0.000 2.437 77 c HA 0.065 4.636 4.570 0.002 0.000 0.283 77 c C 2.696 176.803 174.090 0.029 0.000 1.424 77 c CA 0.382 56.681 56.329 -0.050 0.000 1.782 77 c CB -1.966 40.495 42.510 -0.080 0.000 1.833 77 c HN 0.781 nan 8.230 nan 0.000 0.532 78 G N 0.473 109.281 108.800 0.013 0.000 2.394 78 G HA2 0.025 3.986 3.960 0.002 0.000 0.215 78 G HA3 0.025 3.986 3.960 0.002 0.000 0.215 78 G C 1.852 176.622 174.900 -0.217 0.000 1.165 78 G CA 0.887 46.008 45.100 0.034 0.000 0.784 78 G HN 0.569 nan 8.290 nan 0.000 0.535 79 A N 0.190 122.676 122.820 -0.557 0.000 1.930 79 A HA 0.144 4.465 4.320 0.002 0.000 0.217 79 A C 2.581 179.877 177.584 -0.480 0.000 1.175 79 A CA 1.619 52.987 52.037 -1.116 0.000 0.627 79 A CB -0.519 17.860 19.000 -1.036 0.000 0.815 79 A HN 0.222 nan 8.150 nan 0.000 0.443 80 V N 0.237 120.005 119.914 -0.244 0.000 2.261 80 V HA -0.283 3.838 4.120 0.002 0.000 0.246 80 V C 2.567 178.629 176.094 -0.053 0.000 1.047 80 V CA 2.100 64.334 62.300 -0.110 0.000 1.015 80 V CB -0.855 30.936 31.823 -0.053 0.000 0.642 80 V HN 0.581 nan 8.190 nan 0.000 0.446 81 L N -0.143 121.075 121.223 -0.008 0.000 2.079 81 L HA -0.183 4.158 4.340 0.002 0.000 0.210 81 L C 2.712 179.588 176.870 0.010 0.000 1.081 81 L CA 1.745 56.604 54.840 0.033 0.000 0.752 81 L CB -0.656 41.444 42.059 0.069 0.000 0.896 81 L HN 0.359 nan 8.230 nan 0.000 0.433 82 S N -0.096 115.590 115.700 -0.022 0.000 2.370 82 S HA -0.186 4.285 4.470 0.002 0.000 0.226 82 S C 2.118 176.730 174.600 0.020 0.000 1.033 82 S CA 1.351 59.569 58.200 0.030 0.000 1.011 82 S CB -0.070 63.165 63.200 0.057 0.000 0.852 82 S HN 0.354 nan 8.310 nan 0.000 0.457 83 R N 0.157 120.642 120.500 -0.025 0.000 2.115 83 R HA 0.113 4.454 4.340 0.002 0.000 0.230 83 R C 2.195 178.502 176.300 0.012 0.000 1.111 83 R CA 1.371 57.470 56.100 -0.002 0.000 0.976 83 R CB -0.319 29.968 30.300 -0.021 0.000 0.870 83 R HN 0.461 nan 8.270 nan 0.000 0.445 84 I N 0.830 121.407 120.570 0.012 0.000 2.252 84 I HA -0.236 3.935 4.170 0.002 0.000 0.245 84 I C 1.381 177.511 176.117 0.022 0.000 1.102 84 I CA 1.141 62.453 61.300 0.021 0.000 1.385 84 I CB -0.240 37.776 38.000 0.028 0.000 1.064 84 I HN 0.078 nan 8.210 nan 0.000 0.414 85 D N 1.315 121.730 120.400 0.025 0.000 2.149 85 D HA -0.144 4.497 4.640 0.002 0.000 0.198 85 D C 2.039 178.356 176.300 0.028 0.000 0.990 85 D CA 1.473 55.489 54.000 0.027 0.000 0.839 85 D CB -0.111 40.711 40.800 0.036 0.000 0.948 85 D HN 0.339 nan 8.370 nan 0.000 0.460 86 A N -0.412 122.428 122.820 0.033 0.000 2.238 86 A HA 0.397 4.718 4.320 0.002 0.000 0.208 86 A C 1.780 179.381 177.584 0.027 0.000 1.177 86 A CA 1.042 53.099 52.037 0.033 0.000 0.804 86 A CB -0.298 18.727 19.000 0.042 0.000 0.823 86 A HN 0.250 nan 8.150 nan 0.000 0.482 87 G N -0.939 107.875 108.800 0.024 0.000 2.148 87 G HA2 -0.328 3.633 3.960 0.002 0.000 0.254 87 G HA3 -0.328 3.633 3.960 0.002 0.000 0.254 87 G C 0.617 175.530 174.900 0.022 0.000 0.981 87 G CA 0.635 45.748 45.100 0.022 0.000 0.670 87 G HN 0.621 nan 8.290 nan 0.000 0.528 88 Q N -0.660 119.154 119.800 0.023 0.000 2.360 88 Q HA 0.357 4.698 4.340 0.002 0.000 0.202 88 Q C 0.736 176.748 176.000 0.021 0.000 0.915 88 Q CA 1.046 56.862 55.803 0.023 0.000 0.943 88 Q CB 0.608 29.360 28.738 0.023 0.000 1.064 88 Q HN 0.589 nan 8.270 nan 0.000 0.511 89 E N 0.201 120.414 120.200 0.021 0.000 2.412 89 E HA 0.256 4.607 4.350 0.002 0.000 0.279 89 E C -1.831 174.784 176.600 0.026 0.000 0.984 89 E CA -0.542 55.871 56.400 0.022 0.000 0.788 89 E CB 1.422 31.132 29.700 0.016 0.000 1.277 89 E HN -0.176 nan 8.360 nan 0.000 0.455 90 Q N 2.095 121.912 119.800 0.029 0.000 2.292 90 Q HA 0.428 4.769 4.340 0.002 0.000 0.270 90 Q C 0.170 176.193 176.000 0.039 0.000 1.024 90 Q CA -0.212 55.609 55.803 0.031 0.000 0.768 90 Q CB 1.820 30.575 28.738 0.029 0.000 1.250 90 Q HN 0.657 nan 8.270 nan 0.000 0.447 91 L N 0.647 121.898 121.223 0.048 0.000 2.187 91 L HA -0.109 4.232 4.340 0.002 0.000 0.213 91 L C 1.661 178.564 176.870 0.055 0.000 1.100 91 L CA 1.562 56.443 54.840 0.069 0.000 0.765 91 L CB -0.033 42.077 42.059 0.086 0.000 0.904 91 L HN 0.907 nan 8.230 nan 0.000 0.437 92 G N -1.189 107.635 108.800 0.041 0.000 2.712 92 G HA2 -0.090 3.871 3.960 0.002 0.000 0.212 92 G HA3 -0.090 3.871 3.960 0.002 0.000 0.212 92 G C 0.896 175.812 174.900 0.027 0.000 1.142 92 G CA -0.404 44.715 45.100 0.033 0.000 0.789 92 G HN 0.064 nan 8.290 nan 0.000 0.535 93 R N 1.190 121.707 120.500 0.029 0.000 2.480 93 R HA 0.056 4.397 4.340 0.002 0.000 0.303 93 R C 0.034 176.343 176.300 0.015 0.000 0.985 93 R CA -0.191 55.926 56.100 0.028 0.000 1.051 93 R CB 0.189 30.509 30.300 0.032 0.000 0.935 93 R HN 0.194 nan 8.270 nan 0.000 0.410 94 R N 4.904 125.409 120.500 0.008 0.000 2.298 94 R HA 0.223 4.564 4.340 0.002 0.000 0.310 94 R C -0.349 175.914 176.300 -0.061 0.000 1.068 94 R CA -0.233 55.837 56.100 -0.051 0.000 0.957 94 R CB 0.532 30.786 30.300 -0.076 0.000 1.003 94 R HN 0.534 nan 8.270 nan 0.000 0.454 95 I N 5.078 125.595 120.570 -0.087 0.000 2.339 95 I HA 0.230 4.401 4.170 0.002 0.000 0.290 95 I C -0.108 175.966 176.117 -0.072 0.000 0.994 95 I CA -0.756 60.544 61.300 -0.001 0.000 1.191 95 I CB 1.322 39.364 38.000 0.070 0.000 1.343 95 I HN 0.530 nan 8.210 nan 0.000 0.458 96 H N 6.742 125.875 119.070 0.106 0.000 2.517 96 H HA 0.372 4.929 4.556 0.002 0.000 0.317 96 H C -0.964 174.418 175.328 0.091 0.000 1.080 96 H CA -0.178 55.882 56.048 0.021 0.000 1.301 96 H CB 1.389 31.137 29.762 -0.023 0.000 1.425 96 H HN 0.500 nan 8.280 nan 0.000 0.471 97 Y N -0.024 120.340 120.300 0.107 0.000 2.693 97 Y HA 0.621 5.172 4.550 0.001 0.000 0.331 97 Y C -0.174 175.764 175.900 0.064 0.000 1.092 97 Y CA -1.304 56.837 58.100 0.067 0.000 1.131 97 Y CB 0.847 39.331 38.460 0.041 0.000 1.318 97 Y HN 0.503 nan 8.280 nan 0.000 0.510 98 S N -0.932 114.877 115.700 0.181 0.000 2.704 98 S HA 0.268 4.739 4.470 0.002 0.000 0.296 98 S C 0.305 174.984 174.600 0.132 0.000 1.138 98 S CA -0.897 57.350 58.200 0.078 0.000 0.875 98 S CB 1.890 65.120 63.200 0.050 0.000 1.151 98 S HN 0.724 nan 8.310 nan 0.000 0.500 99 Q N 0.932 120.774 119.800 0.070 0.000 2.173 99 Q HA -0.214 4.127 4.340 0.002 0.000 0.208 99 Q C 1.640 177.678 176.000 0.064 0.000 0.989 99 Q CA 2.136 57.979 55.803 0.067 0.000 0.872 99 Q CB -0.756 28.001 28.738 0.031 0.000 0.909 99 Q HN 0.843 nan 8.270 nan 0.000 0.420 100 N N 0.908 119.638 118.700 0.050 0.000 2.364 100 N HA -0.134 4.607 4.740 0.002 0.000 0.183 100 N C 0.830 176.357 175.510 0.029 0.000 1.022 100 N CA 1.062 54.129 53.050 0.027 0.000 0.883 100 N CB 0.058 38.554 38.487 0.015 0.000 0.965 100 N HN 0.144 nan 8.380 nan 0.000 0.438 101 D N -0.438 120.004 120.400 0.070 0.000 2.348 101 D HA 0.030 4.672 4.640 0.002 0.000 0.211 101 D C 0.020 176.344 176.300 0.040 0.000 0.998 101 D CA 0.122 54.155 54.000 0.056 0.000 0.873 101 D CB 0.373 41.242 40.800 0.114 0.000 0.925 101 D HN 0.323 nan 8.370 nan 0.000 0.524 102 L N 1.706 122.967 121.223 0.063 0.000 2.367 102 L HA 0.167 4.508 4.340 0.002 0.000 0.275 102 L C 0.463 177.347 176.870 0.024 0.000 1.129 102 L CA -0.401 54.468 54.840 0.048 0.000 0.839 102 L CB 1.184 43.285 42.059 0.069 0.000 1.133 102 L HN -0.183 nan 8.230 nan 0.000 0.453 103 V N -0.050 119.877 119.914 0.022 0.000 3.126 103 V HA 0.461 4.582 4.120 0.002 0.000 0.314 103 V C -0.103 175.999 176.094 0.014 0.000 1.138 103 V CA -1.104 61.210 62.300 0.023 0.000 1.034 103 V CB 1.741 33.592 31.823 0.047 0.000 1.075 103 V HN 0.791 nan 8.190 nan 0.000 0.442 104 E N 0.949 121.144 120.200 -0.009 0.000 2.708 104 E HA 0.012 4.363 4.350 0.002 0.000 0.260 104 E C -1.134 175.461 176.600 -0.009 0.000 0.937 104 E CA 0.717 57.057 56.400 -0.099 0.000 0.953 104 E CB -0.214 29.442 29.700 -0.074 0.000 0.915 104 E HN 0.826 nan 8.360 nan 0.000 0.487 105 Y N 1.147 121.463 120.300 0.027 0.000 2.978 105 Y HA -0.224 4.327 4.550 0.001 0.000 0.142 105 Y C -0.169 175.742 175.900 0.018 0.000 1.837 105 Y CA 0.503 58.617 58.100 0.023 0.000 0.947 105 Y CB -1.739 36.737 38.460 0.026 0.000 1.519 105 Y HN 0.312 nan 8.280 nan 0.000 0.359 106 S N 1.020 116.781 115.700 0.102 0.000 2.474 106 S HA 0.170 4.641 4.470 0.002 0.000 0.224 106 S C -1.132 173.510 174.600 0.071 0.000 1.209 106 S CA -0.506 57.737 58.200 0.071 0.000 1.212 106 S CB 0.765 63.993 63.200 0.046 0.000 1.137 106 S HN 0.412 nan 8.310 nan 0.000 0.446 107 P HA -0.075 nan 4.420 nan 0.000 0.216 107 P C 1.319 178.672 177.300 0.089 0.000 1.150 107 P CA 0.988 64.133 63.100 0.075 0.000 0.837 107 P CB 0.116 31.862 31.700 0.076 0.000 0.786 108 V N 0.702 120.671 119.914 0.092 0.000 2.331 108 V HA -0.137 3.984 4.120 0.002 0.000 0.242 108 V C 2.931 179.160 176.094 0.225 0.000 1.034 108 V CA 2.526 64.912 62.300 0.144 0.000 1.027 108 V CB -2.065 29.798 31.823 0.066 0.000 0.667 108 V HN 0.233 nan 8.190 nan 0.000 0.457 109 T N -1.559 113.073 114.554 0.129 0.000 2.788 109 T HA -0.246 4.105 4.350 0.002 0.000 0.268 109 T C 1.786 176.663 174.700 0.295 0.000 1.044 109 T CA 1.553 63.755 62.100 0.170 0.000 1.139 109 T CB -0.381 68.429 68.868 -0.097 0.000 0.867 109 T HN 0.444 nan 8.240 nan 0.000 0.454 110 E N 1.539 121.847 120.200 0.180 0.000 2.153 110 E HA -0.161 4.190 4.350 0.002 0.000 0.194 110 E C 2.164 178.829 176.600 0.109 0.000 0.988 110 E CA 0.982 57.468 56.400 0.144 0.000 0.811 110 E CB -0.171 29.578 29.700 0.082 0.000 0.746 110 E HN 0.495 nan 8.360 nan 0.000 0.466 111 K N -0.325 120.133 120.400 0.097 0.000 2.057 111 K HA -0.124 4.197 4.320 0.002 0.000 0.206 111 K C 0.894 177.376 176.600 -0.198 0.000 1.050 111 K CA 1.008 57.252 56.287 -0.073 0.000 0.935 111 K CB -0.118 32.289 32.500 -0.154 0.000 0.715 111 K HN 0.266 nan 8.250 nan 0.000 0.439 112 H N 0.002 119.127 119.070 0.092 0.000 2.550 112 H HA 0.067 4.623 4.556 0.001 0.000 0.304 112 H C 0.889 176.209 175.328 -0.013 0.000 1.086 112 H CA -0.271 55.813 56.048 0.061 0.000 1.089 112 H CB 0.301 30.117 29.762 0.090 0.000 1.528 112 H HN -0.005 nan 8.280 nan 0.000 0.539 113 L N 0.850 122.089 121.223 0.025 0.000 2.046 113 L HA -0.168 4.173 4.340 0.002 0.000 0.208 113 L C 2.306 179.039 176.870 -0.229 0.000 1.077 113 L CA 2.156 56.885 54.840 -0.184 0.000 0.747 113 L CB -0.548 41.488 42.059 -0.038 0.000 0.896 113 L HN 0.498 nan 8.230 nan 0.000 0.432 114 T N -3.604 110.894 114.554 -0.094 0.000 2.896 114 T HA -0.107 4.245 4.350 0.002 0.000 0.263 114 T C 1.499 176.202 174.700 0.005 0.000 1.050 114 T CA 0.813 62.883 62.100 -0.051 0.000 1.140 114 T CB -0.603 68.247 68.868 -0.030 0.000 0.877 114 T HN 0.581 nan 8.240 nan 0.000 0.457 115 D N 1.435 121.846 120.400 0.018 0.000 2.305 115 D HA 0.243 4.884 4.640 0.002 0.000 0.206 115 D C 1.437 177.729 176.300 -0.012 0.000 0.974 115 D CA 0.673 54.714 54.000 0.068 0.000 0.871 115 D CB -0.577 40.273 40.800 0.084 0.000 0.947 115 D HN 0.673 nan 8.370 nan 0.000 0.516 116 G N 0.682 109.414 108.800 -0.113 0.000 2.693 116 G HA2 -0.145 3.816 3.960 0.002 0.000 0.226 116 G HA3 -0.145 3.816 3.960 0.002 0.000 0.226 116 G C -0.645 174.251 174.900 -0.007 0.000 1.354 116 G CA 0.043 45.011 45.100 -0.219 0.000 0.873 116 G HN 0.287 nan 8.290 nan 0.000 0.562 117 M N 0.073 119.687 119.600 0.023 0.000 2.578 117 M HA 0.496 4.977 4.480 0.002 0.000 0.276 117 M C 0.405 176.684 176.300 -0.036 0.000 1.245 117 M CA -0.300 54.995 55.300 -0.009 0.000 0.871 117 M CB 2.631 35.237 32.600 0.010 0.000 1.722 117 M HN 1.129 nan 8.290 nan 0.000 0.473 118 T N -1.456 113.072 114.554 -0.042 0.000 2.874 118 T HA 0.358 4.709 4.350 0.002 0.000 0.281 118 T C 1.092 175.781 174.700 -0.019 0.000 0.994 118 T CA -0.904 61.183 62.100 -0.021 0.000 1.015 118 T CB 1.024 69.892 68.868 -0.001 0.000 1.028 118 T HN 0.410 nan 8.240 nan 0.000 0.523 119 V N 1.250 121.163 119.914 -0.001 0.000 2.317 119 V HA -0.220 3.901 4.120 0.002 0.000 0.251 119 V C 2.973 179.067 176.094 0.000 0.000 1.065 119 V CA 2.415 64.712 62.300 -0.004 0.000 1.049 119 V CB -1.035 30.801 31.823 0.022 0.000 0.651 119 V HN 0.952 nan 8.190 nan 0.000 0.450 120 R N -0.042 120.497 120.500 0.065 0.000 2.075 120 R HA -0.181 4.160 4.340 0.002 0.000 0.232 120 R C 2.261 178.605 176.300 0.073 0.000 1.126 120 R CA 1.908 58.113 56.100 0.174 0.000 0.963 120 R CB -0.171 30.245 30.300 0.195 0.000 0.858 120 R HN 0.631 nan 8.270 nan 0.000 0.435 121 E N 0.206 120.404 120.200 -0.004 0.000 2.208 121 E HA -0.129 4.222 4.350 0.002 0.000 0.193 121 E C 2.007 178.510 176.600 -0.161 0.000 0.988 121 E CA 0.799 57.157 56.400 -0.071 0.000 0.828 121 E CB 0.069 29.712 29.700 -0.094 0.000 0.763 121 E HN 0.365 nan 8.360 nan 0.000 0.478 122 L N 0.084 121.207 121.223 -0.166 0.000 2.072 122 L HA -0.169 4.172 4.340 0.002 0.000 0.205 122 L C 2.466 179.137 176.870 -0.331 0.000 1.079 122 L CA 0.595 55.310 54.840 -0.208 0.000 0.752 122 L CB -0.255 41.707 42.059 -0.161 0.000 0.906 122 L HN 0.293 nan 8.230 nan 0.000 0.436 123 c N -1.236 117.082 118.600 -0.470 0.000 2.425 123 c HA -0.165 4.406 4.570 0.002 0.000 0.277 123 c C 3.352 176.745 174.090 -1.161 0.000 1.280 123 c CA 1.394 57.190 56.329 -0.889 0.000 1.744 123 c CB -0.510 41.230 42.510 -1.282 0.000 1.989 123 c HN 0.566 nan 8.230 nan 0.000 0.491 124 S N 0.393 115.498 115.700 -0.991 0.000 2.368 124 S HA -0.093 4.378 4.470 0.002 0.000 0.224 124 S C 2.033 176.413 174.600 -0.367 0.000 1.029 124 S CA 1.594 59.366 58.200 -0.713 0.000 0.988 124 S CB -0.276 62.823 63.200 -0.168 0.000 0.838 124 S HN 0.610 nan 8.310 nan 0.000 0.462 125 A N 1.350 124.002 122.820 -0.281 0.000 1.898 125 A HA 0.232 4.553 4.320 0.002 0.000 0.216 125 A C 2.469 179.937 177.584 -0.192 0.000 1.181 125 A CA 1.803 53.731 52.037 -0.181 0.000 0.620 125 A CB -1.386 17.530 19.000 -0.140 0.000 0.819 125 A HN 0.752 nan 8.150 nan 0.000 0.442 126 A N -0.262 122.402 122.820 -0.261 0.000 1.902 126 A HA -0.059 4.262 4.320 0.002 0.000 0.217 126 A C 2.128 179.564 177.584 -0.246 0.000 1.181 126 A CA 1.645 53.535 52.037 -0.246 0.000 0.623 126 A CB -0.490 18.331 19.000 -0.298 0.000 0.818 126 A HN 0.510 nan 8.150 nan 0.000 0.443 127 I N -0.657 119.733 120.570 -0.300 0.000 2.385 127 I HA -0.126 4.045 4.170 0.002 0.000 0.244 127 I C 2.783 178.828 176.117 -0.119 0.000 1.089 127 I CA 1.624 62.799 61.300 -0.209 0.000 1.410 127 I CB -0.497 37.386 38.000 -0.195 0.000 1.117 127 I HN 0.494 nan 8.210 nan 0.000 0.429 128 T N -1.503 112.984 114.554 -0.112 0.000 2.985 128 T HA 0.001 4.352 4.350 0.002 0.000 0.266 128 T C 1.539 176.212 174.700 -0.046 0.000 1.076 128 T CA 0.807 62.881 62.100 -0.043 0.000 1.135 128 T CB 0.161 69.026 68.868 -0.004 0.000 0.890 128 T HN 0.079 nan 8.240 nan 0.000 0.480 129 M N 0.065 119.626 119.600 -0.065 0.000 2.279 129 M HA 0.412 4.893 4.480 0.002 0.000 0.306 129 M C 1.069 177.340 176.300 -0.049 0.000 0.965 129 M CA 0.108 55.383 55.300 -0.042 0.000 1.038 129 M CB 0.119 32.704 32.600 -0.024 0.000 1.636 129 M HN 0.382 nan 8.290 nan 0.000 0.574 130 S N 2.552 118.205 115.700 -0.078 0.000 3.635 130 S HA -0.136 4.335 4.470 0.002 0.000 0.328 130 S C 0.087 174.663 174.600 -0.039 0.000 1.135 130 S CA 0.429 58.582 58.200 -0.078 0.000 0.942 130 S CB -1.310 61.845 63.200 -0.075 0.000 0.930 130 S HN 0.645 nan 8.310 nan 0.000 0.512 131 D N 0.665 121.040 120.400 -0.041 0.000 2.412 131 D HA 0.099 4.740 4.640 0.002 0.000 0.257 131 D C 1.218 177.519 176.300 0.002 0.000 1.217 131 D CA 0.338 54.335 54.000 -0.006 0.000 0.897 131 D CB 0.102 40.880 40.800 -0.037 0.000 1.132 131 D HN 0.662 nan 8.370 nan 0.000 0.493 132 N N 1.589 120.328 118.700 0.066 0.000 2.216 132 N HA -0.115 4.626 4.740 0.002 0.000 0.183 132 N C 1.475 177.024 175.510 0.065 0.000 1.017 132 N CA 0.942 54.049 53.050 0.095 0.000 0.861 132 N CB 0.290 38.870 38.487 0.156 0.000 0.986 132 N HN 0.375 nan 8.380 nan 0.000 0.428 133 T N 0.643 115.206 114.554 0.014 0.000 2.777 133 T HA -0.080 4.271 4.350 0.002 0.000 0.266 133 T C 2.082 176.720 174.700 -0.103 0.000 1.040 133 T CA 1.070 63.141 62.100 -0.047 0.000 1.141 133 T CB -0.319 68.482 68.868 -0.113 0.000 0.868 133 T HN 0.295 nan 8.240 nan 0.000 0.444 134 A N 1.707 124.452 122.820 -0.126 0.000 1.892 134 A HA -0.001 4.320 4.320 0.002 0.000 0.218 134 A C 2.659 180.187 177.584 -0.094 0.000 1.188 134 A CA 2.089 54.034 52.037 -0.155 0.000 0.631 134 A CB -1.214 17.689 19.000 -0.163 0.000 0.822 134 A HN 0.526 nan 8.150 nan 0.000 0.447 135 A N -0.115 122.681 122.820 -0.040 0.000 1.877 135 A HA -0.206 4.115 4.320 0.002 0.000 0.216 135 A C 1.962 179.619 177.584 0.122 0.000 1.186 135 A CA 1.965 54.014 52.037 0.020 0.000 0.620 135 A CB -0.664 18.391 19.000 0.091 0.000 0.822 135 A HN 0.543 nan 8.150 nan 0.000 0.443 136 N N 0.122 118.929 118.700 0.178 0.000 2.084 136 N HA -0.084 4.657 4.740 0.002 0.000 0.190 136 N C 1.635 177.322 175.510 0.294 0.000 1.030 136 N CA 1.342 54.598 53.050 0.343 0.000 0.849 136 N CB -0.532 38.138 38.487 0.305 0.000 1.012 136 N HN 0.499 nan 8.380 nan 0.000 0.423 137 L N 0.348 121.632 121.223 0.102 0.000 2.042 137 L HA -0.152 4.189 4.340 0.002 0.000 0.210 137 L C 2.120 179.029 176.870 0.066 0.000 1.076 137 L CA 0.944 55.813 54.840 0.049 0.000 0.749 137 L CB -0.436 41.569 42.059 -0.090 0.000 0.893 137 L HN 0.161 nan 8.230 nan 0.000 0.432 138 L N -0.869 120.368 121.223 0.024 0.000 2.093 138 L HA -0.207 4.134 4.340 0.002 0.000 0.208 138 L C 2.477 179.359 176.870 0.019 0.000 1.085 138 L CA 0.925 55.762 54.840 -0.005 0.000 0.755 138 L CB -0.349 41.670 42.059 -0.065 0.000 0.904 138 L HN 0.247 nan 8.230 nan 0.000 0.435 139 L N -0.400 120.852 121.223 0.048 0.000 2.046 139 L HA -0.211 4.130 4.340 0.002 0.000 0.208 139 L C 2.861 179.769 176.870 0.064 0.000 1.077 139 L CA 1.938 56.748 54.840 -0.050 0.000 0.747 139 L CB -0.890 40.971 42.059 -0.331 0.000 0.896 139 L HN 0.472 nan 8.230 nan 0.000 0.432 140 T N -4.044 110.684 114.554 0.289 0.000 2.833 140 T HA -0.207 4.144 4.350 0.002 0.000 0.269 140 T C 1.851 176.641 174.700 0.149 0.000 1.054 140 T CA 1.566 63.854 62.100 0.314 0.000 1.135 140 T CB -0.946 68.088 68.868 0.276 0.000 0.869 140 T HN 0.488 nan 8.240 nan 0.000 0.466 141 T N 1.270 115.880 114.554 0.094 0.000 2.929 141 T HA 0.008 4.359 4.350 0.002 0.000 0.271 141 T C 1.886 176.605 174.700 0.032 0.000 1.085 141 T CA 1.054 63.186 62.100 0.053 0.000 1.125 141 T CB -0.915 67.970 68.868 0.029 0.000 0.874 141 T HN 0.808 nan 8.240 nan 0.000 0.494 142 I N -3.397 117.184 120.570 0.018 0.000 4.057 142 I HA 0.656 4.827 4.170 0.002 0.000 0.334 142 I C 1.495 177.620 176.117 0.015 0.000 1.308 142 I CA -0.005 61.291 61.300 -0.006 0.000 1.125 142 I CB 0.071 38.038 38.000 -0.055 0.000 1.034 142 I HN 0.309 nan 8.210 nan 0.000 0.401 143 G N 0.922 109.750 108.800 0.046 0.000 2.138 143 G HA2 0.160 4.121 3.960 0.002 0.000 0.193 143 G HA3 0.160 4.121 3.960 0.002 0.000 0.193 143 G C 0.621 175.555 174.900 0.058 0.000 0.998 143 G CA -0.250 44.891 45.100 0.068 0.000 0.668 143 G HN 1.499 nan 8.290 nan 0.000 0.516 144 G N -1.137 107.646 108.800 -0.028 0.000 2.710 144 G HA2 0.185 4.147 3.960 0.002 0.000 0.668 144 G HA3 0.185 4.147 3.960 0.002 0.000 0.668 144 G C -0.943 173.747 174.900 -0.350 0.000 1.320 144 G CA 0.188 45.125 45.100 -0.272 0.000 0.860 144 G HN 0.540 nan 8.290 nan 0.000 0.538 145 P HA -0.132 nan 4.420 nan 0.000 0.215 145 P C 1.999 179.196 177.300 -0.171 0.000 1.157 145 P CA 2.498 65.366 63.100 -0.387 0.000 0.874 145 P CB -0.078 31.351 31.700 -0.451 0.000 0.790 146 K N -0.526 119.810 120.400 -0.108 0.000 2.209 146 K HA -0.148 4.173 4.320 0.002 0.000 0.204 146 K C 1.507 178.101 176.600 -0.011 0.000 1.048 146 K CA 1.321 57.583 56.287 -0.042 0.000 0.940 146 K CB -0.624 31.865 32.500 -0.017 0.000 0.729 146 K HN 0.096 nan 8.250 nan 0.000 0.451 147 E N 1.173 121.365 120.200 -0.014 0.000 2.158 147 E HA -0.087 4.264 4.350 0.002 0.000 0.191 147 E C 1.969 178.609 176.600 0.068 0.000 0.982 147 E CA 0.499 56.915 56.400 0.026 0.000 0.823 147 E CB -0.211 29.498 29.700 0.015 0.000 0.766 147 E HN 0.258 nan 8.360 nan 0.000 0.468 148 L N 1.072 122.314 121.223 0.032 0.000 2.072 148 L HA -0.078 4.263 4.340 0.002 0.000 0.205 148 L C 2.035 179.013 176.870 0.180 0.000 1.079 148 L CA 1.795 56.698 54.840 0.106 0.000 0.752 148 L CB -0.909 41.181 42.059 0.051 0.000 0.906 148 L HN -0.015 nan 8.230 nan 0.000 0.436 149 T N 0.120 114.729 114.554 0.092 0.000 2.720 149 T HA -0.172 4.179 4.350 0.002 0.000 0.268 149 T C 1.918 176.702 174.700 0.139 0.000 1.037 149 T CA 1.412 63.571 62.100 0.099 0.000 1.144 149 T CB -0.600 68.292 68.868 0.039 0.000 0.864 149 T HN 0.522 nan 8.240 nan 0.000 0.444 150 A N 1.040 123.932 122.820 0.120 0.000 1.933 150 A HA -0.005 4.316 4.320 0.002 0.000 0.218 150 A C 2.002 179.698 177.584 0.187 0.000 1.175 150 A CA 1.274 53.385 52.037 0.123 0.000 0.628 150 A CB -0.929 18.119 19.000 0.081 0.000 0.814 150 A HN 0.488 nan 8.150 nan 0.000 0.444 151 F N 0.813 120.803 119.950 0.067 0.000 2.102 151 F HA -0.160 4.368 4.527 0.002 0.000 0.298 151 F C 1.844 177.691 175.800 0.078 0.000 1.105 151 F CA 1.838 59.876 58.000 0.065 0.000 1.239 151 F CB -0.394 38.635 39.000 0.048 0.000 0.991 151 F HN 0.149 nan 8.300 nan 0.000 0.474 152 L N -0.535 120.707 121.223 0.032 0.000 2.017 152 L HA -0.244 4.097 4.340 0.002 0.000 0.208 152 L C 2.564 179.397 176.870 -0.061 0.000 1.073 152 L CA 1.948 56.739 54.840 -0.080 0.000 0.745 152 L CB -1.234 40.873 42.059 0.081 0.000 0.894 152 L HN 0.229 nan 8.230 nan 0.000 0.432 153 H N 0.445 119.513 119.070 -0.003 0.000 2.352 153 H HA -0.156 4.401 4.556 0.002 0.000 0.299 153 H C 1.978 177.337 175.328 0.051 0.000 1.097 153 H CA 2.128 58.238 56.048 0.103 0.000 1.311 153 H CB 0.006 29.837 29.762 0.113 0.000 1.377 153 H HN 0.345 nan 8.280 nan 0.000 0.504 154 N N -0.251 118.511 118.700 0.102 0.000 2.520 154 N HA -0.072 4.669 4.740 0.002 0.000 0.185 154 N C 1.154 176.586 175.510 -0.129 0.000 1.068 154 N CA 0.868 53.929 53.050 0.020 0.000 0.911 154 N CB 0.058 38.565 38.487 0.034 0.000 0.961 154 N HN 0.581 nan 8.380 nan 0.000 0.446 155 M N -3.025 116.421 119.600 -0.256 0.000 2.383 155 M HA 0.418 4.899 4.480 0.002 0.000 0.247 155 M C 0.819 176.968 176.300 -0.251 0.000 1.117 155 M CA 0.155 55.285 55.300 -0.283 0.000 0.995 155 M CB 0.841 33.180 32.600 -0.434 0.000 1.480 155 M HN -0.028 nan 8.290 nan 0.000 0.485 156 G N 0.785 109.400 108.800 -0.310 0.000 2.179 156 G HA2 -0.216 3.746 3.960 0.002 0.000 0.220 156 G HA3 -0.216 3.746 3.960 0.002 0.000 0.220 156 G C -0.571 173.986 174.900 -0.571 0.000 0.990 156 G CA 0.089 44.910 45.100 -0.466 0.000 0.646 156 G HN 0.572 nan 8.290 nan 0.000 0.517 157 D N 0.556 120.720 120.400 -0.393 0.000 2.411 157 D HA 0.434 5.075 4.640 0.002 0.000 0.225 157 D C 0.641 176.826 176.300 -0.192 0.000 1.156 157 D CA -0.488 53.356 54.000 -0.260 0.000 0.874 157 D CB 0.161 40.893 40.800 -0.112 0.000 1.034 157 D HN 0.299 nan 8.370 nan 0.000 0.502 158 H N 2.652 121.632 119.070 -0.150 0.000 2.505 158 H HA 0.186 4.743 4.556 0.002 0.000 0.289 158 H C 1.136 176.458 175.328 -0.010 0.000 1.052 158 H CA -0.052 55.920 56.048 -0.126 0.000 1.156 158 H CB 0.595 30.249 29.762 -0.180 0.000 1.507 158 H HN 0.221 nan 8.280 nan 0.000 0.548 159 V N -0.257 119.706 119.914 0.083 0.000 2.840 159 V HA -0.008 4.113 4.120 0.002 0.000 0.234 159 V C 0.830 176.957 176.094 0.054 0.000 1.159 159 V CA 0.579 62.915 62.300 0.061 0.000 1.194 159 V CB 0.075 31.918 31.823 0.034 0.000 0.971 159 V HN 0.220 nan 8.190 nan 0.000 0.494 160 T N 4.607 119.191 114.554 0.050 0.000 2.905 160 T HA 0.233 4.584 4.350 0.002 0.000 0.299 160 T C -0.027 174.706 174.700 0.055 0.000 1.024 160 T CA 0.398 62.528 62.100 0.051 0.000 1.151 160 T CB -0.231 68.677 68.868 0.066 0.000 0.987 160 T HN 0.614 nan 8.240 nan 0.000 0.535 161 R N 1.998 122.514 120.500 0.027 0.000 2.564 161 R HA 0.679 5.020 4.340 0.002 0.000 0.284 161 R C -1.820 174.457 176.300 -0.039 0.000 1.031 161 R CA -1.141 54.963 56.100 0.008 0.000 0.904 161 R CB 1.005 31.307 30.300 0.002 0.000 1.199 161 R HN 0.421 nan 8.270 nan 0.000 0.443 162 L N 2.440 123.623 121.223 -0.067 0.000 2.296 162 L HA 0.430 4.771 4.340 0.002 0.000 0.286 162 L C -0.778 175.995 176.870 -0.162 0.000 1.023 162 L CA 0.241 54.982 54.840 -0.166 0.000 0.812 162 L CB 1.832 43.744 42.059 -0.244 0.000 1.223 162 L HN 0.840 nan 8.230 nan 0.000 0.421 163 D N 2.319 122.623 120.400 -0.161 0.000 2.482 163 D HA 0.228 4.869 4.640 0.002 0.000 0.251 163 D C 0.070 176.301 176.300 -0.114 0.000 1.073 163 D CA 0.217 54.149 54.000 -0.112 0.000 0.892 163 D CB 0.487 41.250 40.800 -0.062 0.000 1.202 163 D HN 0.393 nan 8.370 nan 0.000 0.496 164 R N -0.544 119.870 120.500 -0.143 0.000 2.923 164 R HA 0.537 4.878 4.340 0.002 0.000 0.252 164 R C -1.062 175.150 176.300 -0.147 0.000 1.130 164 R CA -0.899 55.177 56.100 -0.039 0.000 1.043 164 R CB 1.240 31.552 30.300 0.021 0.000 1.205 164 R HN -0.050 nan 8.270 nan 0.000 0.495 165 W N 0.404 121.655 121.300 -0.083 0.000 2.260 165 W HA 0.274 4.935 4.660 0.001 0.000 0.366 165 W C 0.401 176.891 176.519 -0.048 0.000 1.315 165 W CA -0.439 56.867 57.345 -0.065 0.000 1.458 165 W CB 0.364 29.811 29.460 -0.023 0.000 1.255 165 W HN 0.158 nan 8.180 nan 0.000 0.671 166 E N 2.230 122.587 120.200 0.262 0.000 2.373 166 E HA 0.028 4.379 4.350 0.002 0.000 0.267 166 E C -1.428 175.276 176.600 0.174 0.000 1.032 166 E CA -1.062 55.454 56.400 0.195 0.000 0.889 166 E CB 0.753 30.583 29.700 0.216 0.000 0.984 166 E HN 0.146 nan 8.360 nan 0.000 0.425 167 P HA 0.062 nan 4.420 nan 0.000 0.245 167 P C 0.358 177.716 177.300 0.097 0.000 1.203 167 P CA 0.393 63.568 63.100 0.125 0.000 0.792 167 P CB 0.571 32.341 31.700 0.117 0.000 0.997 168 E N 0.771 121.022 120.200 0.086 0.000 2.333 168 E HA -0.121 4.230 4.350 0.002 0.000 0.198 168 E C 1.747 178.367 176.600 0.035 0.000 1.007 168 E CA 0.811 57.248 56.400 0.061 0.000 0.845 168 E CB -1.018 28.721 29.700 0.065 0.000 0.766 168 E HN 0.312 nan 8.360 nan 0.000 0.507 169 L N -1.046 120.185 121.223 0.012 0.000 2.456 169 L HA 0.026 4.367 4.340 0.002 0.000 0.224 169 L C 1.032 177.897 176.870 -0.007 0.000 1.148 169 L CA 1.340 56.153 54.840 -0.045 0.000 0.825 169 L CB -0.298 41.658 42.059 -0.171 0.000 0.937 169 L HN -0.030 nan 8.230 nan 0.000 0.450 170 N N 0.465 119.186 118.700 0.035 0.000 2.322 170 N HA -0.065 4.676 4.740 0.002 0.000 0.194 170 N C 1.349 176.888 175.510 0.049 0.000 1.126 170 N CA 0.371 53.454 53.050 0.054 0.000 0.845 170 N CB 0.243 38.778 38.487 0.079 0.000 0.976 170 N HN 0.640 nan 8.380 nan 0.000 0.475 171 E N 1.439 121.660 120.200 0.036 0.000 2.110 171 E HA -0.088 4.263 4.350 0.002 0.000 0.193 171 E C 0.386 177.003 176.600 0.028 0.000 0.988 171 E CA 0.765 57.185 56.400 0.032 0.000 0.804 171 E CB -0.000 29.714 29.700 0.024 0.000 0.745 171 E HN 0.253 nan 8.360 nan 0.000 0.458 172 A N 0.184 123.016 122.820 0.021 0.000 2.745 172 A HA -0.211 4.110 4.320 0.002 0.000 0.296 172 A C 0.212 177.802 177.584 0.009 0.000 1.500 172 A CA 0.658 52.706 52.037 0.019 0.000 0.766 172 A CB -2.610 16.415 19.000 0.041 0.000 1.030 172 A HN 0.372 nan 8.150 nan 0.000 0.489 173 I N 0.462 121.033 120.570 0.002 0.000 2.668 173 I HA 0.118 4.289 4.170 0.002 0.000 0.285 173 I C -1.610 174.499 176.117 -0.015 0.000 1.168 173 I CA -1.449 59.850 61.300 -0.003 0.000 1.424 173 I CB 0.356 38.353 38.000 -0.004 0.000 1.377 173 I HN 0.164 nan 8.210 nan 0.000 0.560 174 P HA -0.035 nan 4.420 nan 0.000 0.261 174 P C -0.080 177.199 177.300 -0.035 0.000 1.173 174 P CA 0.500 63.583 63.100 -0.028 0.000 0.760 174 P CB 0.231 31.920 31.700 -0.019 0.000 0.783 175 N N -0.742 117.926 118.700 -0.054 0.000 2.909 175 N HA -0.183 4.558 4.740 0.002 0.000 0.242 175 N C -0.099 175.382 175.510 -0.048 0.000 0.975 175 N CA 1.091 54.108 53.050 -0.055 0.000 0.921 175 N CB -1.542 36.920 38.487 -0.042 0.000 1.112 175 N HN 0.506 nan 8.380 nan 0.000 0.581 176 D N 1.230 121.604 120.400 -0.044 0.000 2.308 176 D HA 0.199 4.840 4.640 0.002 0.000 0.251 176 D C 0.839 177.111 176.300 -0.048 0.000 1.127 176 D CA 0.190 54.168 54.000 -0.037 0.000 0.876 176 D CB 0.669 41.453 40.800 -0.027 0.000 1.176 176 D HN 0.160 nan 8.370 nan 0.000 0.446 177 E N 2.180 122.354 120.200 -0.043 0.000 2.481 177 E HA 0.078 4.429 4.350 0.002 0.000 0.198 177 E C 0.213 176.788 176.600 -0.042 0.000 1.027 177 E CA -0.208 56.164 56.400 -0.047 0.000 0.900 177 E CB 0.590 30.266 29.700 -0.041 0.000 0.993 177 E HN 0.285 nan 8.360 nan 0.000 0.482 178 R N 2.046 122.523 120.500 -0.038 0.000 2.640 178 R HA -0.035 4.306 4.340 0.002 0.000 0.270 178 R C -0.134 176.133 176.300 -0.056 0.000 1.024 178 R CA 0.398 56.472 56.100 -0.043 0.000 1.085 178 R CB 0.113 30.391 30.300 -0.036 0.000 0.963 178 R HN 0.105 nan 8.270 nan 0.000 0.426 179 D N 0.040 120.396 120.400 -0.074 0.000 2.772 179 D HA -0.163 4.478 4.640 0.002 0.000 0.233 179 D C -0.105 176.153 176.300 -0.070 0.000 1.143 179 D CA 1.700 55.641 54.000 -0.098 0.000 0.700 179 D CB -1.194 39.535 40.800 -0.119 0.000 1.076 179 D HN 0.744 nan 8.370 nan 0.000 0.430 180 T N -4.054 110.466 114.554 -0.057 0.000 2.926 180 T HA 0.727 5.078 4.350 0.002 0.000 0.289 180 T C 0.072 174.743 174.700 -0.049 0.000 1.054 180 T CA -0.495 61.566 62.100 -0.065 0.000 1.015 180 T CB 3.436 72.263 68.868 -0.067 0.000 1.167 180 T HN 0.029 nan 8.240 nan 0.000 0.526 181 T N -0.242 114.266 114.554 -0.077 0.000 2.696 181 T HA 0.690 5.041 4.350 0.002 0.000 0.291 181 T C -1.459 173.246 174.700 0.008 0.000 1.095 181 T CA -0.908 61.175 62.100 -0.029 0.000 1.026 181 T CB 1.438 70.302 68.868 -0.007 0.000 1.390 181 T HN 0.728 nan 8.240 nan 0.000 0.513 182 M N 1.621 121.263 119.600 0.070 0.000 2.535 182 M HA 0.375 4.856 4.480 0.002 0.000 0.314 182 M C -1.906 174.506 176.300 0.187 0.000 1.153 182 M CA -2.151 53.237 55.300 0.146 0.000 0.924 182 M CB 2.481 35.140 32.600 0.099 0.000 1.710 182 M HN 0.349 nan 8.290 nan 0.000 0.451 183 P HA -0.176 nan 4.420 nan 0.000 0.216 183 P C 1.473 178.845 177.300 0.121 0.000 1.153 183 P CA 1.001 64.241 63.100 0.234 0.000 0.858 183 P CB 0.226 32.026 31.700 0.167 0.000 0.789 184 V N -0.453 119.509 119.914 0.079 0.000 2.358 184 V HA -0.234 3.887 4.120 0.002 0.000 0.246 184 V C 2.174 178.286 176.094 0.029 0.000 1.047 184 V CA 2.309 64.628 62.300 0.031 0.000 1.035 184 V CB -1.317 30.513 31.823 0.012 0.000 0.658 184 V HN 0.057 nan 8.190 nan 0.000 0.452 185 A N -0.571 122.276 122.820 0.044 0.000 1.873 185 A HA -0.239 4.082 4.320 0.002 0.000 0.215 185 A C 2.160 179.773 177.584 0.048 0.000 1.186 185 A CA 2.357 54.411 52.037 0.028 0.000 0.616 185 A CB -0.655 18.364 19.000 0.031 0.000 0.823 185 A HN 0.560 nan 8.150 nan 0.000 0.442 186 M N 0.468 120.127 119.600 0.098 0.000 2.117 186 M HA -0.019 4.462 4.480 0.002 0.000 0.262 186 M C 2.077 178.432 176.300 0.091 0.000 1.065 186 M CA 1.775 57.153 55.300 0.130 0.000 1.114 186 M CB -0.714 32.036 32.600 0.251 0.000 1.361 186 M HN 0.356 nan 8.290 nan 0.000 0.408 187 A N -1.154 121.706 122.820 0.067 0.000 1.873 187 A HA -0.131 4.190 4.320 0.002 0.000 0.215 187 A C 2.232 179.826 177.584 0.017 0.000 1.186 187 A CA 2.272 54.328 52.037 0.031 0.000 0.616 187 A CB -1.417 17.583 19.000 0.001 0.000 0.823 187 A HN 0.559 nan 8.150 nan 0.000 0.442 188 T N -0.218 114.340 114.554 0.005 0.000 2.708 188 T HA -0.126 4.225 4.350 0.002 0.000 0.266 188 T C 2.042 176.737 174.700 -0.009 0.000 1.037 188 T CA 2.015 64.108 62.100 -0.013 0.000 1.146 188 T CB -0.548 68.302 68.868 -0.030 0.000 0.865 188 T HN 0.557 nan 8.240 nan 0.000 0.435 189 T N 2.378 116.933 114.554 0.002 0.000 2.708 189 T HA -0.060 4.291 4.350 0.002 0.000 0.266 189 T C 1.894 176.618 174.700 0.039 0.000 1.037 189 T CA 0.983 63.089 62.100 0.009 0.000 1.146 189 T CB -0.509 68.376 68.868 0.028 0.000 0.865 189 T HN 0.122 nan 8.240 nan 0.000 0.435 190 L N 1.667 122.923 121.223 0.055 0.000 2.012 190 L HA -0.063 4.278 4.340 0.002 0.000 0.210 190 L C 2.514 179.414 176.870 0.050 0.000 1.073 190 L CA 1.899 56.778 54.840 0.065 0.000 0.748 190 L CB -0.628 41.471 42.059 0.067 0.000 0.891 190 L HN 0.118 nan 8.230 nan 0.000 0.431 191 R N -0.394 120.125 120.500 0.032 0.000 2.091 191 R HA -0.210 4.131 4.340 0.002 0.000 0.238 191 R C 2.303 178.611 176.300 0.014 0.000 1.136 191 R CA 1.935 58.047 56.100 0.020 0.000 0.959 191 R CB -0.208 30.094 30.300 0.004 0.000 0.856 191 R HN 0.383 nan 8.270 nan 0.000 0.437 192 K N 0.312 120.716 120.400 0.006 0.000 2.097 192 K HA -0.094 4.227 4.320 0.002 0.000 0.206 192 K C 2.112 178.725 176.600 0.021 0.000 1.049 192 K CA 1.434 57.720 56.287 -0.003 0.000 0.933 192 K CB -0.118 32.364 32.500 -0.029 0.000 0.717 192 K HN 0.223 nan 8.250 nan 0.000 0.442 193 L N 0.612 121.865 121.223 0.048 0.000 2.191 193 L HA -0.151 4.190 4.340 0.002 0.000 0.212 193 L C 1.793 178.699 176.870 0.060 0.000 1.103 193 L CA 0.986 55.874 54.840 0.080 0.000 0.769 193 L CB -0.154 41.977 42.059 0.119 0.000 0.908 193 L HN 0.180 nan 8.230 nan 0.000 0.438 194 L N -1.327 119.923 121.223 0.045 0.000 2.693 194 L HA 0.103 4.444 4.340 0.002 0.000 0.235 194 L C 1.494 178.373 176.870 0.015 0.000 1.127 194 L CA 0.469 55.329 54.840 0.033 0.000 0.914 194 L CB -0.016 42.068 42.059 0.042 0.000 1.193 194 L HN 0.330 nan 8.230 nan 0.000 0.502 195 T N -5.930 108.630 114.554 0.011 0.000 3.028 195 T HA 0.238 4.589 4.350 0.002 0.000 0.262 195 T C 0.984 175.682 174.700 -0.004 0.000 0.916 195 T CA 0.428 62.527 62.100 -0.001 0.000 0.873 195 T CB 0.561 69.426 68.868 -0.005 0.000 1.232 195 T HN 0.125 nan 8.240 nan 0.000 0.529 196 G N 1.294 110.094 108.800 -0.000 0.000 3.434 196 G HA2 0.496 4.457 3.960 0.002 0.000 0.192 196 G HA3 0.496 4.457 3.960 0.002 0.000 0.192 196 G C 0.238 175.137 174.900 -0.001 0.000 1.704 196 G CA -0.245 44.852 45.100 -0.005 0.000 0.936 196 G HN 0.375 nan 8.290 nan 0.000 0.623 197 E N -0.089 120.112 120.200 0.001 0.000 2.676 197 E HA 0.222 4.573 4.350 0.002 0.000 0.222 197 E C 1.931 178.542 176.600 0.018 0.000 0.968 197 E CA -0.472 55.933 56.400 0.007 0.000 1.090 197 E CB 0.691 30.393 29.700 0.003 0.000 1.066 197 E HN 0.197 nan 8.360 nan 0.000 0.496 198 L N 0.859 122.094 121.223 0.021 0.000 2.064 198 L HA -0.105 4.236 4.340 0.002 0.000 0.216 198 L C 0.479 177.393 176.870 0.074 0.000 1.077 198 L CA 1.920 56.784 54.840 0.041 0.000 0.766 198 L CB -0.216 41.863 42.059 0.033 0.000 0.890 198 L HN 0.132 nan 8.230 nan 0.000 0.435 199 L N -0.868 120.393 121.223 0.063 0.000 2.319 199 L HA 0.272 4.613 4.340 0.002 0.000 0.267 199 L C 0.584 177.472 176.870 0.031 0.000 1.011 199 L CA -0.669 54.207 54.840 0.061 0.000 0.818 199 L CB 1.794 43.891 42.059 0.063 0.000 1.316 199 L HN 0.089 nan 8.230 nan 0.000 0.432 200 T N -1.541 113.026 114.554 0.021 0.000 2.802 200 T HA 0.063 4.414 4.350 0.002 0.000 0.305 200 T C 1.021 175.717 174.700 -0.008 0.000 1.053 200 T CA -0.498 61.605 62.100 0.005 0.000 1.058 200 T CB 0.804 69.673 68.868 0.001 0.000 0.988 200 T HN 0.481 nan 8.240 nan 0.000 0.539 201 L N 1.815 123.030 121.223 -0.014 0.000 1.997 201 L HA -0.042 4.299 4.340 0.002 0.000 0.216 201 L C 2.788 179.634 176.870 -0.039 0.000 1.074 201 L CA 2.635 57.459 54.840 -0.025 0.000 0.763 201 L CB -1.616 40.427 42.059 -0.026 0.000 0.890 201 L HN 0.943 nan 8.230 nan 0.000 0.434 202 A N -1.715 121.081 122.820 -0.041 0.000 1.908 202 A HA -0.200 4.121 4.320 0.002 0.000 0.218 202 A C 2.393 179.926 177.584 -0.085 0.000 1.181 202 A CA 2.114 54.114 52.037 -0.061 0.000 0.627 202 A CB -0.993 17.978 19.000 -0.050 0.000 0.818 202 A HN 0.561 nan 8.150 nan 0.000 0.445 203 S N -1.224 114.440 115.700 -0.061 0.000 2.406 203 S HA -0.092 4.379 4.470 0.002 0.000 0.228 203 S C 2.054 176.615 174.600 -0.066 0.000 1.020 203 S CA 1.067 59.228 58.200 -0.065 0.000 0.965 203 S CB -0.267 62.925 63.200 -0.013 0.000 0.798 203 S HN 0.623 nan 8.310 nan 0.000 0.488 204 R N 1.217 121.693 120.500 -0.041 0.000 2.073 204 R HA -0.202 4.139 4.340 0.002 0.000 0.234 204 R C 2.537 178.801 176.300 -0.060 0.000 1.134 204 R CA 1.861 57.944 56.100 -0.029 0.000 0.952 204 R CB -0.255 30.035 30.300 -0.017 0.000 0.850 204 R HN 0.495 nan 8.270 nan 0.000 0.433 205 Q N 0.058 119.806 119.800 -0.086 0.000 2.061 205 Q HA -0.253 4.088 4.340 0.002 0.000 0.204 205 Q C 1.917 177.806 176.000 -0.185 0.000 0.984 205 Q CA 1.848 57.586 55.803 -0.108 0.000 0.846 205 Q CB -0.562 28.115 28.738 -0.102 0.000 0.902 205 Q HN 0.219 nan 8.270 nan 0.000 0.421 206 Q N 0.112 119.738 119.800 -0.290 0.000 2.124 206 Q HA -0.085 4.256 4.340 0.002 0.000 0.202 206 Q C 1.862 177.464 176.000 -0.663 0.000 0.977 206 Q CA 1.406 56.851 55.803 -0.598 0.000 0.850 206 Q CB -0.456 27.864 28.738 -0.696 0.000 0.901 206 Q HN 0.481 nan 8.270 nan 0.000 0.429 207 L N -0.150 120.901 121.223 -0.288 0.000 2.005 207 L HA -0.072 4.269 4.340 0.002 0.000 0.207 207 L C 2.011 178.931 176.870 0.083 0.000 1.072 207 L CA 1.725 56.577 54.840 0.020 0.000 0.744 207 L CB -0.615 41.502 42.059 0.096 0.000 0.895 207 L HN 0.403 nan 8.230 nan 0.000 0.433 208 I N -0.885 119.705 120.570 0.034 0.000 2.286 208 I HA -0.234 3.937 4.170 0.002 0.000 0.248 208 I C 1.989 178.164 176.117 0.096 0.000 1.115 208 I CA 1.181 62.536 61.300 0.092 0.000 1.392 208 I CB -0.893 37.166 38.000 0.098 0.000 1.065 208 I HN 0.174 nan 8.210 nan 0.000 0.418 209 D N 0.544 120.940 120.400 -0.008 0.000 2.123 209 D HA -0.191 4.450 4.640 0.002 0.000 0.196 209 D C 1.967 178.299 176.300 0.053 0.000 0.992 209 D CA 1.184 55.172 54.000 -0.018 0.000 0.833 209 D CB -0.290 40.420 40.800 -0.151 0.000 0.954 209 D HN 0.393 nan 8.370 nan 0.000 0.455 210 W N 0.810 122.122 121.300 0.020 0.000 2.335 210 W HA -0.061 4.600 4.660 0.001 0.000 0.311 210 W C 2.421 178.936 176.519 -0.007 0.000 1.213 210 W CA 0.582 57.927 57.345 -0.001 0.000 1.274 210 W CB -1.042 28.409 29.460 -0.015 0.000 1.148 210 W HN 0.103 nan 8.180 nan 0.000 0.498 211 M N -0.334 119.407 119.600 0.234 0.000 2.159 211 M HA -0.186 4.295 4.480 0.002 0.000 0.263 211 M C 2.059 178.396 176.300 0.062 0.000 1.063 211 M CA 1.596 56.970 55.300 0.123 0.000 1.110 211 M CB -0.745 31.925 32.600 0.118 0.000 1.374 211 M HN -0.129 nan 8.290 nan 0.000 0.411 212 E N 0.913 121.154 120.200 0.069 0.000 2.110 212 E HA -0.163 4.188 4.350 0.002 0.000 0.193 212 E C 1.549 178.135 176.600 -0.024 0.000 0.988 212 E CA 1.576 57.960 56.400 -0.027 0.000 0.804 212 E CB 0.075 29.812 29.700 0.061 0.000 0.745 212 E HN 0.468 nan 8.360 nan 0.000 0.458 213 A N 1.075 123.922 122.820 0.046 0.000 2.278 213 A HA -0.010 4.311 4.320 0.002 0.000 0.212 213 A C 0.500 178.103 177.584 0.031 0.000 1.213 213 A CA 0.007 52.072 52.037 0.047 0.000 0.840 213 A CB -0.191 18.869 19.000 0.100 0.000 0.866 213 A HN 0.106 nan 8.150 nan 0.000 0.489 214 D N 0.723 121.134 120.400 0.017 0.000 2.586 214 D HA -0.014 4.627 4.640 0.002 0.000 0.234 214 D C 0.839 177.129 176.300 -0.016 0.000 1.132 214 D CA 0.852 54.850 54.000 -0.003 0.000 0.860 214 D CB 0.548 41.339 40.800 -0.015 0.000 1.159 214 D HN 0.310 nan 8.370 nan 0.000 0.490 215 K N 2.212 122.603 120.400 -0.015 0.000 2.355 215 K HA 0.082 4.403 4.320 0.002 0.000 0.198 215 K C 0.756 177.344 176.600 -0.020 0.000 1.039 215 K CA 0.144 56.423 56.287 -0.015 0.000 1.075 215 K CB 0.793 33.290 32.500 -0.005 0.000 0.870 215 K HN 0.396 nan 8.250 nan 0.000 0.540 216 V N -3.166 116.731 119.914 -0.028 0.000 2.988 216 V HA 0.501 4.622 4.120 0.002 0.000 0.356 216 V C 0.404 176.476 176.094 -0.038 0.000 1.380 216 V CA -0.289 61.992 62.300 -0.032 0.000 1.184 216 V CB 0.639 32.440 31.823 -0.037 0.000 1.204 216 V HN 0.028 nan 8.190 nan 0.000 0.530 217 A N -0.052 122.746 122.820 -0.037 0.000 2.609 217 A HA 0.667 4.988 4.320 0.002 0.000 0.286 217 A C 1.791 179.349 177.584 -0.042 0.000 1.138 217 A CA 0.543 52.556 52.037 -0.041 0.000 0.960 217 A CB 0.037 19.012 19.000 -0.042 0.000 1.208 217 A HN 0.706 nan 8.150 nan 0.000 0.541 218 G N 2.127 110.904 108.800 -0.039 0.000 2.469 218 G HA2 -0.189 3.772 3.960 0.002 0.000 0.219 218 G HA3 -0.189 3.772 3.960 0.002 0.000 0.219 218 G C -0.058 174.816 174.900 -0.043 0.000 1.150 218 G CA 1.569 46.644 45.100 -0.041 0.000 0.763 218 G HN 0.510 nan 8.290 nan 0.000 0.561 219 P HA 0.131 nan 4.420 nan 0.000 0.242 219 P C 0.923 178.197 177.300 -0.044 0.000 1.197 219 P CA 0.408 63.484 63.100 -0.039 0.000 0.765 219 P CB 0.110 31.792 31.700 -0.031 0.000 0.936 220 L N -1.368 119.827 121.223 -0.047 0.000 2.617 220 L HA 0.240 4.581 4.340 0.002 0.000 0.193 220 L C 2.460 179.296 176.870 -0.056 0.000 1.655 220 L CA -0.629 54.181 54.840 -0.050 0.000 3.079 220 L CB -1.075 40.955 42.059 -0.048 0.000 2.896 220 L HN -0.275 nan 8.230 nan 0.000 0.876 221 L N -0.101 121.091 121.223 -0.052 0.000 2.083 221 L HA -0.155 4.186 4.340 0.002 0.000 0.209 221 L C 2.792 179.619 176.870 -0.071 0.000 1.083 221 L CA 1.346 56.156 54.840 -0.051 0.000 0.752 221 L CB -0.516 41.530 42.059 -0.021 0.000 0.899 221 L HN 0.394 nan 8.230 nan 0.000 0.433 222 R N -0.022 120.437 120.500 -0.068 0.000 2.127 222 R HA -0.147 4.194 4.340 0.002 0.000 0.238 222 R C 2.497 178.743 176.300 -0.089 0.000 1.134 222 R CA 1.572 57.624 56.100 -0.080 0.000 0.975 222 R CB -0.457 29.800 30.300 -0.072 0.000 0.865 222 R HN 0.469 nan 8.270 nan 0.000 0.447 223 S N -0.029 115.622 115.700 -0.081 0.000 2.474 223 S HA 0.013 4.484 4.470 0.002 0.000 0.235 223 S C 1.618 176.156 174.600 -0.103 0.000 0.997 223 S CA 0.804 58.955 58.200 -0.081 0.000 0.949 223 S CB 0.326 63.486 63.200 -0.066 0.000 0.766 223 S HN 0.320 nan 8.310 nan 0.000 0.517 224 A N 0.150 122.894 122.820 -0.126 0.000 2.535 224 A HA 0.608 4.929 4.320 0.002 0.000 0.273 224 A C 0.121 177.553 177.584 -0.253 0.000 1.267 224 A CA -0.499 51.440 52.037 -0.165 0.000 0.940 224 A CB -0.070 18.844 19.000 -0.144 0.000 1.101 224 A HN 0.458 nan 8.150 nan 0.000 0.521 225 L N 1.938 123.015 121.223 -0.245 0.000 2.260 225 L HA 0.513 4.854 4.340 0.002 0.000 0.289 225 L C -2.413 174.241 176.870 -0.361 0.000 1.057 225 L CA -1.778 52.856 54.840 -0.344 0.000 0.811 225 L CB 0.763 42.706 42.059 -0.194 0.000 1.184 225 L HN 0.035 nan 8.230 nan 0.000 0.429 226 P HA 0.320 nan 4.420 nan 0.000 0.274 226 P C -1.045 176.163 177.300 -0.153 0.000 1.246 226 P CA -0.578 62.292 63.100 -0.384 0.000 0.795 226 P CB 0.584 31.991 31.700 -0.488 0.000 1.006 227 A N 0.921 123.718 122.820 -0.038 0.000 2.498 227 A HA 0.443 4.764 4.320 0.002 0.000 0.239 227 A C 1.464 179.135 177.584 0.144 0.000 1.068 227 A CA 0.743 52.803 52.037 0.038 0.000 0.766 227 A CB -1.261 17.748 19.000 0.016 0.000 1.003 227 A HN 0.900 nan 8.150 nan 0.000 0.497 228 G N 0.348 109.231 108.800 0.137 0.000 2.268 228 G HA2 -0.243 3.718 3.960 0.002 0.000 0.240 228 G HA3 -0.243 3.718 3.960 0.002 0.000 0.240 228 G C 0.063 175.067 174.900 0.173 0.000 1.010 228 G CA 0.264 45.447 45.100 0.139 0.000 0.618 228 G HN 0.781 nan 8.290 nan 0.000 0.516 229 W N 0.598 121.865 121.300 -0.054 0.000 2.150 229 W HA 0.669 5.329 4.660 0.000 0.000 0.341 229 W C 0.515 177.048 176.519 0.024 0.000 1.276 229 W CA -0.478 56.833 57.345 -0.056 0.000 1.238 229 W CB 0.205 29.585 29.460 -0.134 0.000 1.128 229 W HN 0.167 nan 8.180 nan 0.000 0.581 230 F N 4.054 124.064 119.950 0.101 0.000 2.458 230 F HA 0.724 5.251 4.527 0.001 0.000 0.330 230 F C -0.844 175.014 175.800 0.096 0.000 1.082 230 F CA -1.289 56.749 58.000 0.063 0.000 0.995 230 F CB 0.778 39.782 39.000 0.006 0.000 1.170 230 F HN 0.183 nan 8.300 nan 0.000 0.478 231 I N 4.058 124.151 120.570 -0.795 0.000 2.752 231 I HA 0.704 4.875 4.170 0.002 0.000 0.295 231 I C -1.889 173.826 176.117 -0.669 0.000 1.219 231 I CA -0.624 60.411 61.300 -0.441 0.000 1.030 231 I CB 1.891 39.802 38.000 -0.149 0.000 1.259 231 I HN 0.817 nan 8.210 nan 0.000 0.423 232 A N 5.245 127.940 122.820 -0.209 0.000 2.359 232 A HA 0.802 5.123 4.320 0.002 0.000 0.303 232 A C -1.707 175.887 177.584 0.017 0.000 1.066 232 A CA -0.403 51.596 52.037 -0.064 0.000 0.730 232 A CB 1.113 20.208 19.000 0.159 0.000 1.211 232 A HN 0.717 nan 8.150 nan 0.000 0.439 233 D N 0.758 121.158 120.400 -0.001 0.000 2.626 233 D HA 0.747 5.388 4.640 0.002 0.000 0.278 233 D C -0.912 175.390 176.300 0.003 0.000 1.211 233 D CA -0.639 53.365 54.000 0.006 0.000 0.903 233 D CB 1.194 41.985 40.800 -0.015 0.000 1.408 233 D HN 0.368 nan 8.370 nan 0.000 0.454 234 K N -0.319 120.076 120.400 -0.007 0.000 2.565 234 K HA 0.580 4.901 4.320 0.002 0.000 0.251 234 K C -1.340 175.244 176.600 -0.027 0.000 0.956 234 K CA -0.360 55.916 56.287 -0.018 0.000 0.809 234 K CB 1.725 34.216 32.500 -0.015 0.000 1.267 234 K HN 0.636 nan 8.250 nan 0.000 0.438 235 S N 1.443 117.125 115.700 -0.031 0.000 2.718 235 S HA 0.946 5.417 4.470 0.002 0.000 0.300 235 S C -0.044 174.553 174.600 -0.004 0.000 1.117 235 S CA -0.438 57.744 58.200 -0.029 0.000 1.002 235 S CB 1.708 64.885 63.200 -0.038 0.000 1.092 235 S HN 0.810 nan 8.310 nan 0.000 0.542 236 G N -0.855 107.956 108.800 0.019 0.000 2.718 236 G HA2 0.773 4.734 3.960 0.002 0.000 0.295 236 G HA3 0.773 4.734 3.960 0.002 0.000 0.295 236 G C -1.423 173.505 174.900 0.048 0.000 1.421 236 G CA -0.489 44.645 45.100 0.057 0.000 0.902 236 G HN 1.309 nan 8.290 nan 0.000 0.501 237 A N -0.426 122.415 122.820 0.035 0.000 2.520 237 A HA 0.999 5.320 4.320 0.002 0.000 0.298 237 A C 0.044 177.652 177.584 0.041 0.000 1.051 237 A CA 0.099 52.153 52.037 0.028 0.000 0.690 237 A CB 1.833 20.820 19.000 -0.022 0.000 1.281 237 A HN 2.036 nan 8.150 nan 0.000 0.402 238 G N -0.122 108.714 108.800 0.061 0.000 2.975 238 G HA2 0.611 4.572 3.960 0.002 0.000 0.291 238 G HA3 0.611 4.572 3.960 0.002 0.000 0.291 238 G C -0.854 174.084 174.900 0.063 0.000 1.334 238 G CA -0.621 44.519 45.100 0.066 0.000 0.843 238 G HN 0.757 nan 8.290 nan 0.000 0.548 239 E N -0.308 119.930 120.200 0.063 0.000 2.392 239 E HA 0.361 4.712 4.350 0.002 0.000 0.256 239 E C -0.109 176.524 176.600 0.055 0.000 1.145 239 E CA -0.118 56.316 56.400 0.057 0.000 0.929 239 E CB 0.547 30.277 29.700 0.052 0.000 0.998 239 E HN 0.461 nan 8.360 nan 0.000 0.442 240 R N 0.092 120.621 120.500 0.049 0.000 3.531 240 R HA -0.204 4.137 4.340 0.002 0.000 0.280 240 R C 0.601 176.936 176.300 0.058 0.000 1.130 240 R CA 0.312 56.441 56.100 0.047 0.000 0.757 240 R CB -2.239 28.086 30.300 0.042 0.000 1.218 240 R HN 1.012 nan 8.270 nan 0.000 0.454 241 G N -0.353 108.482 108.800 0.057 0.000 2.225 241 G HA2 -0.377 3.584 3.960 0.002 0.000 0.267 241 G HA3 -0.377 3.584 3.960 0.002 0.000 0.267 241 G C 0.057 175.006 174.900 0.082 0.000 1.024 241 G CA 0.505 45.642 45.100 0.062 0.000 0.784 241 G HN 0.421 nan 8.290 nan 0.000 0.507 242 S N -0.669 115.086 115.700 0.092 0.000 2.548 242 S HA 0.682 5.153 4.470 0.002 0.000 0.277 242 S C 0.453 175.121 174.600 0.113 0.000 1.315 242 S CA -0.006 58.269 58.200 0.125 0.000 1.050 242 S CB 1.805 65.084 63.200 0.130 0.000 0.918 242 S HN 0.744 nan 8.310 nan 0.000 0.497 243 R N 0.555 121.136 120.500 0.135 0.000 2.680 243 R HA 0.717 5.058 4.340 0.002 0.000 0.269 243 R C -0.567 175.800 176.300 0.113 0.000 1.026 243 R CA -0.113 56.043 56.100 0.094 0.000 0.889 243 R CB 1.757 32.086 30.300 0.049 0.000 1.241 243 R HN 0.864 nan 8.270 nan 0.000 0.463 244 G N 1.715 110.544 108.800 0.049 0.000 2.523 244 G HA2 0.564 4.525 3.960 0.002 0.000 0.291 244 G HA3 0.564 4.525 3.960 0.002 0.000 0.291 244 G C -1.908 172.897 174.900 -0.159 0.000 1.450 244 G CA -0.408 44.640 45.100 -0.087 0.000 0.790 244 G HN 0.644 nan 8.290 nan 0.000 0.496 245 I N 0.017 120.388 120.570 -0.330 0.000 2.842 245 I HA 0.636 4.807 4.170 0.002 0.000 0.297 245 I C -1.314 174.656 176.117 -0.245 0.000 1.380 245 I CA -1.378 59.800 61.300 -0.202 0.000 1.018 245 I CB 2.201 40.132 38.000 -0.115 0.000 1.311 245 I HN 0.757 nan 8.210 nan 0.000 0.439 246 I N 4.263 124.760 120.570 -0.122 0.000 2.569 246 I HA 1.003 5.174 4.170 0.002 0.000 0.296 246 I C -0.875 175.238 176.117 -0.007 0.000 1.028 246 I CA -0.430 60.831 61.300 -0.066 0.000 1.082 246 I CB 1.934 39.928 38.000 -0.010 0.000 1.264 246 I HN 0.651 nan 8.210 nan 0.000 0.429 247 A N 3.886 126.724 122.820 0.029 0.000 2.594 247 A HA 0.859 5.180 4.320 0.002 0.000 0.296 247 A C -1.295 176.359 177.584 0.116 0.000 1.061 247 A CA -0.439 51.639 52.037 0.069 0.000 0.689 247 A CB 1.515 20.555 19.000 0.066 0.000 1.280 247 A HN 1.308 nan 8.150 nan 0.000 0.406 248 A N 1.641 124.554 122.820 0.154 0.000 2.287 248 A HA 0.817 5.138 4.320 0.002 0.000 0.317 248 A C -0.345 177.419 177.584 0.299 0.000 1.220 248 A CA -0.212 51.951 52.037 0.210 0.000 0.835 248 A CB 0.104 19.224 19.000 0.200 0.000 1.180 248 A HN 2.170 nan 8.150 nan 0.000 0.500 249 L N 0.273 121.700 121.223 0.340 0.000 2.630 249 L HA 1.082 5.423 4.340 0.002 0.000 0.258 249 L C -0.181 176.901 176.870 0.353 0.000 1.072 249 L CA -0.566 54.505 54.840 0.385 0.000 0.885 249 L CB 1.820 44.082 42.059 0.339 0.000 1.502 249 L HN 1.404 nan 8.230 nan 0.000 0.406 250 G N -0.381 108.501 108.800 0.137 0.000 2.328 250 G HA2 0.447 4.408 3.960 0.002 0.000 0.299 250 G HA3 0.447 4.408 3.960 0.002 0.000 0.299 250 G C -3.468 170.863 174.900 -0.949 0.000 1.435 250 G CA -0.464 44.374 45.100 -0.437 0.000 0.865 250 G HN 0.566 nan 8.290 nan 0.000 0.601 251 P HA 0.313 nan 4.420 nan 0.000 0.279 251 P C -0.532 176.337 177.300 -0.718 0.000 1.282 251 P CA 0.259 62.269 63.100 -1.817 0.000 0.788 251 P CB 0.549 31.240 31.700 -1.683 0.000 1.139 252 D N -1.896 118.221 120.400 -0.472 0.000 2.983 252 D HA -0.191 4.450 4.640 0.002 0.000 0.225 252 D C 1.003 177.211 176.300 -0.153 0.000 1.174 252 D CA 1.815 55.677 54.000 -0.230 0.000 0.831 252 D CB -2.036 38.648 40.800 -0.192 0.000 1.104 252 D HN 0.865 nan 8.370 nan 0.000 0.421 253 G N 0.178 108.909 108.800 -0.115 0.000 2.153 253 G HA2 -0.346 3.615 3.960 0.002 0.000 0.252 253 G HA3 -0.346 3.615 3.960 0.002 0.000 0.252 253 G C 0.138 175.002 174.900 -0.059 0.000 0.994 253 G CA 1.057 46.158 45.100 0.003 0.000 0.698 253 G HN 0.812 nan 8.290 nan 0.000 0.521 254 K N -0.736 119.588 120.400 -0.127 0.000 2.502 254 K HA 0.724 5.045 4.320 0.002 0.000 0.257 254 K C -3.259 173.256 176.600 -0.141 0.000 0.938 254 K CA -2.451 53.687 56.287 -0.249 0.000 0.819 254 K CB 3.235 35.602 32.500 -0.223 0.000 1.333 254 K HN -0.023 nan 8.250 nan 0.000 0.434 255 P HA 0.007 nan 4.420 nan 0.000 0.276 255 P C -0.183 177.145 177.300 0.046 0.000 1.253 255 P CA -0.174 62.960 63.100 0.057 0.000 0.766 255 P CB 1.108 32.834 31.700 0.043 0.000 0.845 256 S N 2.801 118.593 115.700 0.153 0.000 2.687 256 S HA 0.286 4.757 4.470 0.002 0.000 0.247 256 S C 0.589 175.277 174.600 0.146 0.000 1.050 256 S CA -0.443 57.836 58.200 0.132 0.000 1.063 256 S CB 0.379 63.669 63.200 0.149 0.000 1.039 256 S HN 0.366 nan 8.310 nan 0.000 0.580 257 R N 0.278 120.911 120.500 0.222 0.000 2.740 257 R HA 0.569 4.910 4.340 0.002 0.000 0.273 257 R C -1.620 174.775 176.300 0.157 0.000 0.998 257 R CA -0.782 55.395 56.100 0.129 0.000 0.900 257 R CB 1.337 31.657 30.300 0.033 0.000 1.223 257 R HN 0.142 nan 8.270 nan 0.000 0.466 258 I N 2.310 122.925 120.570 0.076 0.000 2.392 258 I HA 0.402 4.573 4.170 0.002 0.000 0.295 258 I C -0.266 175.884 176.117 0.055 0.000 0.985 258 I CA -0.724 60.620 61.300 0.074 0.000 1.221 258 I CB 1.778 39.799 38.000 0.034 0.000 1.366 258 I HN 0.278 nan 8.210 nan 0.000 0.467 259 V N 6.865 126.827 119.914 0.080 0.000 2.531 259 V HA 0.511 4.632 4.120 0.002 0.000 0.301 259 V C -0.281 175.825 176.094 0.020 0.000 1.034 259 V CA -0.643 61.700 62.300 0.072 0.000 0.865 259 V CB 2.621 34.548 31.823 0.175 0.000 0.995 259 V HN 0.443 nan 8.190 nan 0.000 0.424 260 V N 6.425 126.325 119.914 -0.024 0.000 2.531 260 V HA 0.616 4.737 4.120 0.002 0.000 0.301 260 V C -0.608 175.418 176.094 -0.113 0.000 1.034 260 V CA -0.411 61.821 62.300 -0.114 0.000 0.865 260 V CB 1.974 33.752 31.823 -0.074 0.000 0.995 260 V HN 0.729 nan 8.190 nan 0.000 0.424 261 I N 4.806 125.205 120.570 -0.286 0.000 2.569 261 I HA 0.580 4.751 4.170 0.002 0.000 0.290 261 I C -1.376 174.427 176.117 -0.523 0.000 1.088 261 I CA -0.477 60.694 61.300 -0.216 0.000 1.047 261 I CB 2.211 40.165 38.000 -0.077 0.000 1.237 261 I HN 0.492 nan 8.210 nan 0.000 0.421 262 Y N 2.620 122.728 120.300 -0.320 0.000 2.512 262 Y HA 0.670 5.221 4.550 0.002 0.000 0.348 262 Y C 0.113 175.741 175.900 -0.452 0.000 0.990 262 Y CA -0.753 57.086 58.100 -0.435 0.000 1.033 262 Y CB 2.647 40.663 38.460 -0.741 0.000 1.259 262 Y HN 0.404 nan 8.280 nan 0.000 0.461 263 T N 0.848 115.447 114.554 0.075 0.000 2.916 263 T HA 0.645 4.996 4.350 0.002 0.000 0.305 263 T C -1.417 173.481 174.700 0.330 0.000 1.119 263 T CA -0.349 61.877 62.100 0.209 0.000 1.008 263 T CB 1.681 70.618 68.868 0.114 0.000 1.129 263 T HN 0.699 nan 8.240 nan 0.000 0.480 264 T N 0.939 115.704 114.554 0.352 0.000 2.885 264 T HA 0.574 4.925 4.350 0.002 0.000 0.322 264 T C 0.617 175.409 174.700 0.152 0.000 1.387 264 T CA 0.913 63.153 62.100 0.234 0.000 1.041 264 T CB 0.807 69.818 68.868 0.239 0.000 1.287 264 T HN 1.701 nan 8.240 nan 0.000 0.491 265 G N 1.844 110.703 108.800 0.099 0.000 2.157 265 G HA2 -0.195 3.766 3.960 0.002 0.000 0.248 265 G HA3 -0.195 3.766 3.960 0.002 0.000 0.248 265 G C 0.304 175.243 174.900 0.065 0.000 0.979 265 G CA 0.567 45.708 45.100 0.068 0.000 0.650 265 G HN 1.225 nan 8.290 nan 0.000 0.529 266 S N -0.672 115.072 115.700 0.073 0.000 2.565 266 S HA 0.516 4.987 4.470 0.002 0.000 0.276 266 S C 0.951 175.578 174.600 0.045 0.000 1.326 266 S CA 0.638 58.873 58.200 0.059 0.000 1.045 266 S CB 1.487 64.724 63.200 0.062 0.000 0.918 266 S HN 0.442 nan 8.310 nan 0.000 0.505 267 Q N 2.463 122.285 119.800 0.036 0.000 2.219 267 Q HA 0.397 4.738 4.340 0.002 0.000 0.209 267 Q C 0.451 176.466 176.000 0.025 0.000 0.854 267 Q CA -0.315 55.506 55.803 0.030 0.000 0.960 267 Q CB 0.400 29.154 28.738 0.026 0.000 1.116 267 Q HN 0.861 nan 8.270 nan 0.000 0.500 268 A N 0.407 123.242 122.820 0.025 0.000 2.366 268 A HA 0.296 4.617 4.320 0.002 0.000 0.250 268 A C 0.486 178.081 177.584 0.019 0.000 1.099 268 A CA 0.046 52.095 52.037 0.019 0.000 0.794 268 A CB 0.079 19.090 19.000 0.017 0.000 1.056 268 A HN 0.426 nan 8.150 nan 0.000 0.499 269 T N -1.021 113.542 114.554 0.014 0.000 2.898 269 T HA 0.274 4.625 4.350 0.002 0.000 0.301 269 T C 1.090 175.798 174.700 0.012 0.000 1.049 269 T CA 0.344 62.452 62.100 0.013 0.000 1.095 269 T CB 0.389 69.262 68.868 0.009 0.000 0.976 269 T HN 0.641 nan 8.240 nan 0.000 0.539 270 M N 1.081 120.689 119.600 0.014 0.000 2.108 270 M HA -0.190 4.291 4.480 0.002 0.000 0.257 270 M C 1.467 177.769 176.300 0.003 0.000 1.071 270 M CA 2.093 57.399 55.300 0.011 0.000 1.093 270 M CB -0.474 32.133 32.600 0.011 0.000 1.345 270 M HN 0.705 nan 8.290 nan 0.000 0.403 271 D N -0.278 120.123 120.400 0.001 0.000 2.178 271 D HA -0.169 4.472 4.640 0.002 0.000 0.202 271 D C 1.749 178.044 176.300 -0.008 0.000 0.974 271 D CA 1.506 55.503 54.000 -0.005 0.000 0.841 271 D CB -0.305 40.492 40.800 -0.005 0.000 0.953 271 D HN 0.617 nan 8.370 nan 0.000 0.478 272 E N 0.450 120.648 120.200 -0.004 0.000 2.158 272 E HA -0.009 4.342 4.350 0.002 0.000 0.191 272 E C 2.174 178.770 176.600 -0.006 0.000 0.982 272 E CA 0.257 56.654 56.400 -0.006 0.000 0.823 272 E CB 0.199 29.898 29.700 -0.001 0.000 0.766 272 E HN 0.140 nan 8.360 nan 0.000 0.468 273 R N 0.629 121.129 120.500 0.001 0.000 2.148 273 R HA -0.033 4.308 4.340 0.002 0.000 0.227 273 R C 1.747 178.042 176.300 -0.008 0.000 1.103 273 R CA 0.801 56.904 56.100 0.004 0.000 0.983 273 R CB -0.070 30.240 30.300 0.017 0.000 0.874 273 R HN 0.131 nan 8.270 nan 0.000 0.451 274 N N 0.855 119.547 118.700 -0.014 0.000 2.135 274 N HA -0.086 4.655 4.740 0.002 0.000 0.186 274 N C 1.680 177.170 175.510 -0.033 0.000 1.027 274 N CA 1.052 54.088 53.050 -0.024 0.000 0.849 274 N CB -0.215 38.258 38.487 -0.024 0.000 1.002 274 N HN 0.154 nan 8.380 nan 0.000 0.425 275 R N 0.727 121.209 120.500 -0.030 0.000 2.103 275 R HA -0.111 4.230 4.340 0.002 0.000 0.242 275 R C 2.024 178.297 176.300 -0.045 0.000 1.142 275 R CA 1.214 57.292 56.100 -0.037 0.000 0.960 275 R CB -0.112 30.169 30.300 -0.031 0.000 0.858 275 R HN 0.271 nan 8.270 nan 0.000 0.439 276 Q N 0.468 120.244 119.800 -0.041 0.000 2.050 276 Q HA -0.116 4.226 4.340 0.002 0.000 0.202 276 Q C 2.212 178.169 176.000 -0.071 0.000 0.980 276 Q CA 1.425 57.197 55.803 -0.052 0.000 0.840 276 Q CB -0.288 28.427 28.738 -0.037 0.000 0.898 276 Q HN 0.442 nan 8.270 nan 0.000 0.424 277 I N 0.509 121.042 120.570 -0.061 0.000 2.163 277 I HA -0.290 3.881 4.170 0.002 0.000 0.243 277 I C 2.304 178.375 176.117 -0.077 0.000 1.085 277 I CA 1.121 62.377 61.300 -0.073 0.000 1.347 277 I CB -0.576 37.388 38.000 -0.061 0.000 1.044 277 I HN 0.082 nan 8.210 nan 0.000 0.408 278 A N 0.588 123.368 122.820 -0.067 0.000 1.892 278 A HA -0.264 4.057 4.320 0.002 0.000 0.218 278 A C 2.216 179.753 177.584 -0.078 0.000 1.188 278 A CA 2.004 53.999 52.037 -0.070 0.000 0.631 278 A CB -0.678 18.284 19.000 -0.064 0.000 0.822 278 A HN 0.471 nan 8.150 nan 0.000 0.447 279 E N -0.491 119.662 120.200 -0.079 0.000 2.106 279 E HA -0.124 4.227 4.350 0.002 0.000 0.192 279 E C 1.880 178.420 176.600 -0.100 0.000 0.984 279 E CA 1.085 57.436 56.400 -0.081 0.000 0.806 279 E CB -0.273 29.382 29.700 -0.075 0.000 0.750 279 E HN 0.710 nan 8.360 nan 0.000 0.458 280 I N 0.774 121.264 120.570 -0.134 0.000 2.264 280 I HA -0.223 3.948 4.170 0.002 0.000 0.248 280 I C 2.475 178.501 176.117 -0.152 0.000 1.111 280 I CA 1.175 62.350 61.300 -0.209 0.000 1.382 280 I CB -0.539 37.281 38.000 -0.300 0.000 1.060 280 I HN 0.181 nan 8.210 nan 0.000 0.418 281 G N 0.537 109.284 108.800 -0.088 0.000 2.414 281 G HA2 -0.221 3.740 3.960 0.002 0.000 0.215 281 G HA3 -0.221 3.740 3.960 0.002 0.000 0.215 281 G C 1.873 176.755 174.900 -0.031 0.000 1.188 281 G CA 0.758 45.840 45.100 -0.029 0.000 0.783 281 G HN 0.481 nan 8.290 nan 0.000 0.537 282 A N 0.633 123.411 122.820 -0.069 0.000 2.024 282 A HA 0.010 4.331 4.320 0.002 0.000 0.220 282 A C 2.676 180.239 177.584 -0.034 0.000 1.164 282 A CA 2.333 54.318 52.037 -0.087 0.000 0.643 282 A CB -0.420 18.525 19.000 -0.093 0.000 0.806 282 A HN 0.342 nan 8.150 nan 0.000 0.451 283 S N 0.115 115.824 115.700 0.015 0.000 2.348 283 S HA -0.080 4.391 4.470 0.002 0.000 0.219 283 S C 1.828 176.577 174.600 0.249 0.000 1.033 283 S CA 1.385 59.665 58.200 0.134 0.000 0.974 283 S CB -0.627 62.627 63.200 0.089 0.000 0.868 283 S HN 0.724 nan 8.310 nan 0.000 0.459 284 L N 0.835 122.175 121.223 0.195 0.000 2.191 284 L HA 0.099 4.440 4.340 0.002 0.000 0.212 284 L C 1.874 179.012 176.870 0.446 0.000 1.103 284 L CA 1.391 56.420 54.840 0.314 0.000 0.769 284 L CB -0.984 41.272 42.059 0.329 0.000 0.908 284 L HN 0.171 nan 8.230 nan 0.000 0.438 285 I N -0.109 120.638 120.570 0.295 0.000 2.233 285 I HA -0.198 3.973 4.170 0.002 0.000 0.243 285 I C 2.772 178.973 176.117 0.139 0.000 1.093 285 I CA 1.358 62.769 61.300 0.186 0.000 1.380 285 I CB -0.342 37.492 38.000 -0.277 0.000 1.067 285 I HN 0.333 nan 8.210 nan 0.000 0.413 286 K N 0.270 120.661 120.400 -0.015 0.000 2.147 286 K HA -0.169 4.152 4.320 0.002 0.000 0.205 286 K C 1.110 177.560 176.600 -0.249 0.000 1.049 286 K CA 1.277 57.435 56.287 -0.215 0.000 0.936 286 K CB 0.016 32.261 32.500 -0.425 0.000 0.722 286 K HN 0.451 nan 8.250 nan 0.000 0.446 287 H N -1.037 118.170 119.070 0.227 0.000 2.488 287 H HA -0.003 4.555 4.556 0.002 0.000 0.294 287 H C 0.190 175.772 175.328 0.423 0.000 1.088 287 H CA -0.465 55.775 56.048 0.319 0.000 1.086 287 H CB -0.234 29.689 29.762 0.268 0.000 1.569 287 H HN 0.294 nan 8.280 nan 0.000 0.548 288 W N 0.000 121.468 121.300 0.281 0.000 2.388 288 W HA 0.000 4.662 4.660 0.003 0.000 0.303 288 W CA 0.000 57.502 57.345 0.262 0.000 1.226 288 W CB 0.000 29.661 29.460 0.335 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535