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 3guc_1_B DATA FIRST_RESID 69 DATA SEQUENCE EKIRTFAVAI VGVGGVGSVT AEMLTRCGIG KLLLFDYDXX XXXXXXXXXX DATA SEQUENCE XXXXXXLSKV QAAEHTLRNI NPDVLFEVHN YNITTVENFQ HFMDRISNGG DATA SEQUENCE LEEGKPVDLV LSCVDNFEAR MTINTACNEL GQTWMESGVS ENAVSGHIQL DATA SEQUENCE IIPGESACFA CAPPLVVAAN XXXXXXXXXX XXAASLPTTM GVVAGILVQN DATA SEQUENCE VLKFLLNFGT VSFYLGYNAM QDFFPTMSMK PNPQCDDRNC RKQQEEYKKK DATA SEQUENCE V 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 69 E HA 0.000 nan 4.350 nan 0.000 0.291 69 E C 0.000 176.595 176.600 -0.009 0.000 1.382 69 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 69 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 70 K N 1.773 122.182 120.400 0.014 0.000 2.097 70 K HA 0.030 4.349 4.320 -0.001 0.000 0.206 70 K C 2.280 178.902 176.600 0.035 0.000 1.049 70 K CA 1.255 57.546 56.287 0.007 0.000 0.933 70 K CB -0.194 32.358 32.500 0.087 0.000 0.717 70 K HN 0.255 nan 8.250 nan 0.000 0.442 71 I N 1.289 121.958 120.570 0.165 0.000 2.399 71 I HA -0.300 3.870 4.170 -0.001 0.000 0.254 71 I C 2.338 178.544 176.117 0.147 0.000 1.146 71 I CA 1.489 62.958 61.300 0.280 0.000 1.412 71 I CB -0.283 37.834 38.000 0.193 0.000 1.076 71 I HN 0.219 nan 8.210 nan 0.000 0.432 72 R N 0.372 120.876 120.500 0.007 0.000 2.328 72 R HA -0.116 4.223 4.340 -0.001 0.000 0.207 72 R C 1.750 177.971 176.300 -0.131 0.000 1.056 72 R CA 1.509 57.581 56.100 -0.047 0.000 1.016 72 R CB -2.088 28.181 30.300 -0.052 0.000 0.872 72 R HN 0.714 nan 8.270 nan 0.000 0.471 73 T N -3.473 110.899 114.554 -0.303 0.000 3.145 73 T HA 0.431 4.781 4.350 -0.001 0.000 0.255 73 T C 0.019 174.360 174.700 -0.598 0.000 1.039 73 T CA -0.484 61.329 62.100 -0.478 0.000 0.928 73 T CB -0.552 67.936 68.868 -0.633 0.000 1.029 73 T HN 0.293 nan 8.240 nan 0.000 0.554 74 F N 1.056 121.005 119.950 -0.001 0.000 2.579 74 F HA 0.766 5.292 4.527 -0.001 0.000 0.324 74 F C 0.247 176.046 175.800 -0.001 0.000 1.058 74 F CA -1.552 56.455 58.000 0.012 0.000 0.944 74 F CB 1.774 40.796 39.000 0.035 0.000 1.245 74 F HN 0.090 nan 8.300 nan 0.000 0.477 75 A N 1.337 124.291 122.820 0.223 0.000 2.355 75 A HA 0.841 5.160 4.320 -0.001 0.000 0.317 75 A C -1.541 176.117 177.584 0.124 0.000 1.094 75 A CA -0.686 51.422 52.037 0.118 0.000 0.764 75 A CB 1.386 20.433 19.000 0.078 0.000 1.230 75 A HN 0.530 nan 8.150 nan 0.000 0.448 76 V N 1.470 121.439 119.914 0.090 0.000 2.588 76 V HA 0.686 4.806 4.120 -0.001 0.000 0.304 76 V C 0.397 176.559 176.094 0.113 0.000 1.042 76 V CA -0.413 61.941 62.300 0.090 0.000 0.877 76 V CB 1.648 33.513 31.823 0.071 0.000 0.996 76 V HN 1.262 nan 8.190 nan 0.000 0.425 77 A N 6.059 128.965 122.820 0.144 0.000 2.309 77 A HA 0.885 5.204 4.320 -0.001 0.000 0.298 77 A C -0.630 177.096 177.584 0.237 0.000 1.165 77 A CA -0.365 51.820 52.037 0.247 0.000 0.821 77 A CB 0.386 19.563 19.000 0.295 0.000 1.102 77 A HN 0.766 nan 8.150 nan 0.000 0.500 78 I N 2.608 123.353 120.570 0.291 0.000 2.466 78 I HA 0.338 4.507 4.170 -0.001 0.000 0.289 78 I C -0.901 175.400 176.117 0.306 0.000 1.026 78 I CA -0.798 60.638 61.300 0.227 0.000 1.078 78 I CB 2.154 40.246 38.000 0.154 0.000 1.249 78 I HN 0.296 nan 8.210 nan 0.000 0.429 79 V N 4.710 124.764 119.914 0.235 0.000 2.370 79 V HA 0.818 4.937 4.120 -0.001 0.000 0.283 79 V C 0.392 176.544 176.094 0.097 0.000 1.023 79 V CA -0.514 61.910 62.300 0.206 0.000 0.857 79 V CB 1.045 32.921 31.823 0.087 0.000 0.985 79 V HN 1.057 nan 8.190 nan 0.000 0.443 80 G N 3.238 112.079 108.800 0.067 0.000 3.436 80 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.685 80 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.685 80 G C -0.454 174.460 174.900 0.022 0.000 1.039 80 G CA -0.181 44.920 45.100 0.001 0.000 0.879 80 G HN 0.904 nan 8.290 nan 0.000 0.478 81 V N 3.024 122.941 119.914 0.004 0.000 3.276 81 V HA 0.585 4.705 4.120 -0.001 0.000 0.319 81 V C 1.482 177.575 176.094 -0.002 0.000 1.427 81 V CA 1.175 63.482 62.300 0.013 0.000 1.102 81 V CB 0.086 31.916 31.823 0.011 0.000 1.020 81 V HN 1.441 nan 8.190 nan 0.000 0.456 82 G N -1.637 107.156 108.800 -0.011 0.000 2.471 82 G HA2 0.557 4.516 3.960 -0.001 0.000 0.332 82 G HA3 0.557 4.516 3.960 -0.001 0.000 0.332 82 G C 0.795 175.693 174.900 -0.003 0.000 1.176 82 G CA 0.352 45.445 45.100 -0.011 0.000 0.949 82 G HN 0.713 nan 8.290 nan 0.000 0.488 83 G N -0.460 108.340 108.800 0.000 0.000 2.704 83 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.344 83 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.344 83 G C 1.634 176.539 174.900 0.008 0.000 1.200 83 G CA 2.124 47.227 45.100 0.006 0.000 0.962 83 G HN 1.818 nan 8.290 nan 0.000 0.552 84 V N 2.025 121.943 119.914 0.006 0.000 2.626 84 V HA 0.192 4.311 4.120 -0.001 0.000 0.252 84 V C 2.764 178.862 176.094 0.007 0.000 1.067 84 V CA 2.973 65.275 62.300 0.004 0.000 1.081 84 V CB -0.871 30.948 31.823 -0.007 0.000 0.686 84 V HN 1.411 nan 8.190 nan 0.000 0.468 85 G N -0.054 108.752 108.800 0.010 0.000 2.402 85 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.216 85 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.216 85 G C 1.838 176.755 174.900 0.028 0.000 1.162 85 G CA 1.219 46.332 45.100 0.022 0.000 0.777 85 G HN 0.743 nan 8.290 nan 0.000 0.539 86 S N 0.389 116.101 115.700 0.020 0.000 2.383 86 S HA -0.074 4.395 4.470 -0.001 0.000 0.227 86 S C 2.292 176.906 174.600 0.024 0.000 1.026 86 S CA 1.322 59.535 58.200 0.021 0.000 0.981 86 S CB -0.459 62.748 63.200 0.012 0.000 0.818 86 S HN 0.098 nan 8.310 nan 0.000 0.472 87 V N 2.385 122.311 119.914 0.019 0.000 2.295 87 V HA -0.162 3.958 4.120 -0.001 0.000 0.246 87 V C 2.901 179.008 176.094 0.023 0.000 1.049 87 V CA 2.278 64.590 62.300 0.019 0.000 1.024 87 V CB -1.652 30.179 31.823 0.013 0.000 0.648 87 V HN 0.579 nan 8.190 nan 0.000 0.447 88 T N 0.609 115.176 114.554 0.021 0.000 2.684 88 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 88 T C 2.085 176.810 174.700 0.042 0.000 1.036 88 T CA 1.753 63.867 62.100 0.024 0.000 1.148 88 T CB -0.484 68.395 68.868 0.019 0.000 0.863 88 T HN 0.577 nan 8.240 nan 0.000 0.436 89 A N 1.246 124.099 122.820 0.055 0.000 1.902 89 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 89 A C 2.222 179.859 177.584 0.088 0.000 1.181 89 A CA 1.993 54.080 52.037 0.083 0.000 0.623 89 A CB -0.642 18.415 19.000 0.094 0.000 0.818 89 A HN 0.625 nan 8.150 nan 0.000 0.443 90 E N -0.619 119.620 120.200 0.065 0.000 2.072 90 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 90 E C 2.075 178.706 176.600 0.052 0.000 0.985 90 E CA 1.353 57.788 56.400 0.059 0.000 0.801 90 E CB -0.201 29.522 29.700 0.038 0.000 0.750 90 E HN 0.671 nan 8.360 nan 0.000 0.452 91 M N 0.035 119.660 119.600 0.041 0.000 2.117 91 M HA -0.167 4.313 4.480 -0.001 0.000 0.262 91 M C 2.120 178.444 176.300 0.041 0.000 1.065 91 M CA 0.875 56.196 55.300 0.035 0.000 1.114 91 M CB -0.142 32.473 32.600 0.025 0.000 1.361 91 M HN 0.197 nan 8.290 nan 0.000 0.408 92 L N -0.005 121.246 121.223 0.046 0.000 2.141 92 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 92 L C 2.502 179.400 176.870 0.047 0.000 1.094 92 L CA 1.811 56.679 54.840 0.047 0.000 0.763 92 L CB -1.564 40.523 42.059 0.046 0.000 0.908 92 L HN 0.299 nan 8.230 nan 0.000 0.437 93 T N -0.880 113.714 114.554 0.067 0.000 2.737 93 T HA -0.164 4.186 4.350 -0.001 0.000 0.265 93 T C 2.043 176.778 174.700 0.059 0.000 1.038 93 T CA 1.088 63.236 62.100 0.081 0.000 1.144 93 T CB -0.051 68.916 68.868 0.164 0.000 0.866 93 T HN 0.273 nan 8.240 nan 0.000 0.434 94 R N 0.161 120.693 120.500 0.053 0.000 2.120 94 R HA -0.020 4.320 4.340 -0.001 0.000 0.234 94 R C 2.463 178.782 176.300 0.032 0.000 1.123 94 R CA 1.058 57.181 56.100 0.039 0.000 0.975 94 R CB -0.567 29.752 30.300 0.032 0.000 0.866 94 R HN 0.376 nan 8.270 nan 0.000 0.446 95 C N -0.277 119.044 119.300 0.036 0.000 2.500 95 C HA 0.146 4.605 4.460 -0.001 0.000 0.273 95 C C 1.418 176.429 174.990 0.034 0.000 1.428 95 C CA 0.538 59.578 59.018 0.037 0.000 1.766 95 C CB -0.889 26.881 27.740 0.049 0.000 1.817 95 C HN 0.794 nan 8.230 nan 0.000 0.543 96 G N 1.106 109.921 108.800 0.026 0.000 2.212 96 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.255 96 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.255 96 G C -0.075 174.833 174.900 0.013 0.000 1.062 96 G CA 0.128 45.235 45.100 0.012 0.000 0.815 96 G HN 0.492 nan 8.290 nan 0.000 0.497 97 I N 1.002 121.582 120.570 0.017 0.000 2.815 97 I HA 0.461 4.631 4.170 -0.001 0.000 0.291 97 I C 1.726 177.825 176.117 -0.031 0.000 1.209 97 I CA 1.110 62.429 61.300 0.032 0.000 1.431 97 I CB 0.782 38.801 38.000 0.031 0.000 1.351 97 I HN 0.207 nan 8.210 nan 0.000 0.585 98 G N 6.151 114.947 108.800 -0.008 0.000 2.421 98 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.216 98 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.216 98 G C 0.511 175.335 174.900 -0.127 0.000 1.171 98 G CA 0.622 45.684 45.100 -0.064 0.000 0.775 98 G HN 0.606 nan 8.290 nan 0.000 0.543 99 K N -0.941 119.392 120.400 -0.112 0.000 2.523 99 K HA 0.524 4.844 4.320 -0.001 0.000 0.257 99 K C -2.122 174.393 176.600 -0.142 0.000 0.932 99 K CA -0.847 55.334 56.287 -0.176 0.000 0.812 99 K CB 1.780 34.225 32.500 -0.092 0.000 1.326 99 K HN -0.025 nan 8.250 nan 0.000 0.433 100 L N 4.212 125.294 121.223 -0.236 0.000 2.362 100 L HA 0.500 4.840 4.340 -0.001 0.000 0.275 100 L C -1.335 175.538 176.870 0.005 0.000 0.998 100 L CA -0.699 54.096 54.840 -0.075 0.000 0.820 100 L CB 1.460 43.487 42.059 -0.053 0.000 1.270 100 L HN 0.558 nan 8.230 nan 0.000 0.415 101 L N 4.934 126.199 121.223 0.070 0.000 2.296 101 L HA 0.548 4.887 4.340 -0.001 0.000 0.286 101 L C -0.752 176.144 176.870 0.043 0.000 1.023 101 L CA -0.295 54.571 54.840 0.043 0.000 0.812 101 L CB 1.356 43.502 42.059 0.145 0.000 1.223 101 L HN 0.249 nan 8.230 nan 0.000 0.421 102 L N 4.402 125.542 121.223 -0.140 0.000 2.313 102 L HA 0.561 4.900 4.340 -0.001 0.000 0.283 102 L C -0.865 175.833 176.870 -0.287 0.000 1.013 102 L CA -0.209 54.589 54.840 -0.070 0.000 0.816 102 L CB 0.964 43.005 42.059 -0.030 0.000 1.236 102 L HN 0.254 nan 8.230 nan 0.000 0.419 103 F N 2.176 122.184 119.950 0.097 0.000 2.493 103 F HA 0.612 5.139 4.527 -0.001 0.000 0.329 103 F C 0.196 176.018 175.800 0.037 0.000 1.126 103 F CA -0.622 57.427 58.000 0.081 0.000 0.937 103 F CB 1.900 40.991 39.000 0.152 0.000 1.146 103 F HN 0.363 nan 8.300 nan 0.000 0.442 104 D N 1.468 121.971 120.400 0.172 0.000 2.615 104 D HA 0.387 5.026 4.640 -0.001 0.000 0.267 104 D C -1.753 174.649 176.300 0.170 0.000 1.236 104 D CA -0.496 53.541 54.000 0.061 0.000 0.839 104 D CB 2.321 43.109 40.800 -0.020 0.000 1.380 104 D HN 0.340 nan 8.370 nan 0.000 0.433 105 Y N -0.408 119.915 120.300 0.038 0.000 2.329 105 Y HA 0.486 5.035 4.550 -0.001 0.000 0.328 105 Y C 0.004 175.922 175.900 0.029 0.000 0.992 105 Y CA -1.166 56.957 58.100 0.039 0.000 1.151 105 Y CB 0.384 38.884 38.460 0.066 0.000 1.150 105 Y HN -0.066 nan 8.280 nan 0.000 0.450 126 S N 0.659 116.336 115.700 -0.040 0.000 2.634 126 S HA 0.285 4.755 4.470 -0.001 0.000 0.261 126 S C 0.853 175.430 174.600 -0.037 0.000 1.271 126 S CA -0.324 57.859 58.200 -0.029 0.000 0.985 126 S CB 1.846 65.034 63.200 -0.020 0.000 0.968 126 S HN 0.784 nan 8.310 nan 0.000 0.568 127 K N -0.204 120.180 120.400 -0.027 0.000 2.032 127 K HA -0.135 4.184 4.320 -0.001 0.000 0.209 127 K C 2.026 178.601 176.600 -0.042 0.000 1.048 127 K CA 2.040 58.309 56.287 -0.031 0.000 0.927 127 K CB -0.848 31.638 32.500 -0.023 0.000 0.712 127 K HN 0.660 nan 8.250 nan 0.000 0.441 128 V N 0.107 119.992 119.914 -0.049 0.000 2.427 128 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 128 V C 2.261 178.300 176.094 -0.093 0.000 1.051 128 V CA 1.806 64.063 62.300 -0.070 0.000 1.048 128 V CB -1.079 30.687 31.823 -0.096 0.000 0.666 128 V HN 0.461 nan 8.190 nan 0.000 0.456 129 Q N 1.508 121.254 119.800 -0.088 0.000 2.230 129 Q HA 0.043 4.382 4.340 -0.001 0.000 0.202 129 Q C 2.228 178.182 176.000 -0.077 0.000 0.963 129 Q CA 1.589 57.336 55.803 -0.093 0.000 0.866 129 Q CB -0.579 28.109 28.738 -0.083 0.000 0.931 129 Q HN 0.615 nan 8.270 nan 0.000 0.452 130 A N 1.952 124.730 122.820 -0.070 0.000 1.877 130 A HA -0.009 4.310 4.320 -0.001 0.000 0.216 130 A C 2.462 180.021 177.584 -0.042 0.000 1.186 130 A CA 1.688 53.690 52.037 -0.058 0.000 0.620 130 A CB -0.926 18.040 19.000 -0.057 0.000 0.822 130 A HN 0.515 nan 8.150 nan 0.000 0.443 131 A N -0.197 122.585 122.820 -0.063 0.000 1.877 131 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 131 A C 2.053 179.536 177.584 -0.168 0.000 1.186 131 A CA 1.899 53.891 52.037 -0.076 0.000 0.620 131 A CB -0.661 18.307 19.000 -0.053 0.000 0.822 131 A HN 0.697 nan 8.150 nan 0.000 0.443 132 E N -0.994 119.064 120.200 -0.237 0.000 2.070 132 E HA -0.315 4.034 4.350 -0.001 0.000 0.197 132 E C 2.008 178.307 176.600 -0.503 0.000 1.004 132 E CA 1.470 57.560 56.400 -0.516 0.000 0.805 132 E CB -0.415 29.066 29.700 -0.364 0.000 0.744 132 E HN 0.796 nan 8.360 nan 0.000 0.451 133 H N -0.027 118.856 119.070 -0.312 0.000 2.290 133 H HA -0.100 4.455 4.556 -0.002 0.000 0.298 133 H C 1.926 177.137 175.328 -0.195 0.000 1.087 133 H CA 2.270 58.185 56.048 -0.221 0.000 1.291 133 H CB -0.185 29.493 29.762 -0.140 0.000 1.369 133 H HN 0.229 nan 8.280 nan 0.000 0.492 134 T N 1.932 116.454 114.554 -0.053 0.000 2.684 134 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 134 T C 2.477 177.094 174.700 -0.139 0.000 1.036 134 T CA 1.390 63.448 62.100 -0.069 0.000 1.148 134 T CB -0.363 68.498 68.868 -0.013 0.000 0.863 134 T HN 0.227 nan 8.240 nan 0.000 0.436 135 L N 0.313 121.417 121.223 -0.199 0.000 2.027 135 L HA -0.038 4.301 4.340 -0.001 0.000 0.206 135 L C 2.933 179.736 176.870 -0.112 0.000 1.074 135 L CA 1.298 56.055 54.840 -0.138 0.000 0.745 135 L CB -0.504 41.467 42.059 -0.146 0.000 0.898 135 L HN 0.151 nan 8.230 nan 0.000 0.433 136 R N 0.323 120.599 120.500 -0.373 0.000 2.105 136 R HA -0.174 4.165 4.340 -0.001 0.000 0.239 136 R C 2.115 178.360 176.300 -0.091 0.000 1.135 136 R CA 1.536 57.552 56.100 -0.140 0.000 0.967 136 R CB -0.091 30.063 30.300 -0.243 0.000 0.861 136 R HN 0.386 nan 8.270 nan 0.000 0.442 137 N N 0.761 119.350 118.700 -0.184 0.000 2.069 137 N HA -0.187 4.552 4.740 -0.001 0.000 0.191 137 N C 1.799 177.277 175.510 -0.053 0.000 1.031 137 N CA 1.509 54.479 53.050 -0.135 0.000 0.852 137 N CB -0.254 38.132 38.487 -0.169 0.000 1.018 137 N HN 0.259 nan 8.380 nan 0.000 0.423 138 I N -0.083 120.469 120.570 -0.030 0.000 2.142 138 I HA -0.197 3.973 4.170 -0.001 0.000 0.240 138 I C 0.489 176.624 176.117 0.030 0.000 1.078 138 I CA 0.979 62.283 61.300 0.007 0.000 1.343 138 I CB -0.033 37.980 38.000 0.022 0.000 1.046 138 I HN 0.092 nan 8.210 nan 0.000 0.405 139 N N -0.126 118.614 118.700 0.067 0.000 2.607 139 N HA 0.178 4.917 4.740 -0.001 0.000 0.271 139 N C -2.185 173.389 175.510 0.106 0.000 1.142 139 N CA -1.808 51.285 53.050 0.072 0.000 0.810 139 N CB 1.269 39.796 38.487 0.067 0.000 1.306 139 N HN -0.154 nan 8.380 nan 0.000 0.536 140 P HA -0.001 nan 4.420 nan 0.000 0.234 140 P C 0.160 177.496 177.300 0.059 0.000 1.167 140 P CA 0.685 63.829 63.100 0.075 0.000 0.763 140 P CB 0.583 32.300 31.700 0.029 0.000 0.835 141 D N -0.269 120.150 120.400 0.033 0.000 2.269 141 D HA -0.028 4.611 4.640 -0.001 0.000 0.208 141 D C 0.723 177.001 176.300 -0.038 0.000 0.963 141 D CA 0.596 54.596 54.000 -0.000 0.000 0.864 141 D CB -0.113 40.682 40.800 -0.008 0.000 0.936 141 D HN 0.089 nan 8.370 nan 0.000 0.505 142 V N 2.000 121.882 119.914 -0.053 0.000 2.498 142 V HA 0.139 4.258 4.120 -0.001 0.000 0.279 142 V C 0.612 176.449 176.094 -0.429 0.000 1.048 142 V CA -0.502 61.639 62.300 -0.266 0.000 0.967 142 V CB 1.478 33.091 31.823 -0.349 0.000 0.988 142 V HN -0.039 nan 8.190 nan 0.000 0.473 143 L N 5.113 126.062 121.223 -0.456 0.000 2.350 143 L HA 0.565 4.904 4.340 -0.001 0.000 0.275 143 L C -0.734 175.758 176.870 -0.630 0.000 1.099 143 L CA -0.025 54.613 54.840 -0.338 0.000 0.808 143 L CB 0.864 42.827 42.059 -0.160 0.000 1.149 143 L HN 0.476 nan 8.230 nan 0.000 0.442 144 F N 0.633 120.561 119.950 -0.036 0.000 2.563 144 F HA 0.521 5.048 4.527 -0.000 0.000 0.316 144 F C -0.031 175.717 175.800 -0.087 0.000 1.076 144 F CA -0.748 57.218 58.000 -0.057 0.000 0.921 144 F CB 1.867 40.829 39.000 -0.064 0.000 1.209 144 F HN 0.368 nan 8.300 nan 0.000 0.462 145 E N 2.043 122.273 120.200 0.049 0.000 2.275 145 E HA 0.659 5.008 4.350 -0.001 0.000 0.270 145 E C -1.962 174.468 176.600 -0.284 0.000 0.882 145 E CA -0.829 55.504 56.400 -0.113 0.000 0.758 145 E CB 2.385 32.040 29.700 -0.074 0.000 1.195 145 E HN 0.572 nan 8.360 nan 0.000 0.419 146 V N 1.145 120.767 119.914 -0.488 0.000 2.823 146 V HA 0.690 4.809 4.120 -0.001 0.000 0.312 146 V C -1.107 174.420 176.094 -0.944 0.000 1.072 146 V CA -0.623 61.339 62.300 -0.563 0.000 0.937 146 V CB 1.961 33.606 31.823 -0.296 0.000 1.013 146 V HN 0.725 nan 8.190 nan 0.000 0.430 147 H N 2.869 121.633 119.070 -0.510 0.000 2.806 147 H HA 0.445 5.001 4.556 -0.001 0.000 0.367 147 H C -0.346 174.732 175.328 -0.417 0.000 1.136 147 H CA -0.448 55.266 56.048 -0.556 0.000 1.178 147 H CB 2.542 31.760 29.762 -0.907 0.000 1.718 147 H HN 0.899 nan 8.280 nan 0.000 0.540 148 N N 2.072 120.655 118.700 -0.195 0.000 2.203 148 N HA -0.040 4.699 4.740 -0.001 0.000 0.207 148 N C -0.579 174.985 175.510 0.090 0.000 1.130 148 N CA -0.142 52.893 53.050 -0.024 0.000 0.861 148 N CB 0.548 39.042 38.487 0.013 0.000 1.005 148 N HN 0.307 nan 8.380 nan 0.000 0.507 149 Y N -0.124 120.301 120.300 0.209 0.000 2.307 149 Y HA 0.385 4.934 4.550 -0.001 0.000 0.324 149 Y C 0.170 176.008 175.900 -0.104 0.000 1.238 149 Y CA -1.965 56.187 58.100 0.086 0.000 1.280 149 Y CB -0.155 38.361 38.460 0.094 0.000 1.248 149 Y HN -0.166 nan 8.280 nan 0.000 0.508 150 N N 3.992 122.573 118.700 -0.197 0.000 2.400 150 N HA -0.021 4.718 4.740 -0.001 0.000 0.267 150 N C 0.835 176.090 175.510 -0.425 0.000 1.208 150 N CA -0.250 52.206 53.050 -0.990 0.000 0.951 150 N CB 0.152 38.197 38.487 -0.736 0.000 1.227 150 N HN 0.846 nan 8.380 nan 0.000 0.488 151 I N 1.998 122.390 120.570 -0.297 0.000 3.334 151 I HA -0.042 4.127 4.170 -0.001 0.000 0.282 151 I C 1.019 177.082 176.117 -0.091 0.000 1.313 151 I CA 0.833 62.072 61.300 -0.102 0.000 1.396 151 I CB -1.758 36.064 38.000 -0.296 0.000 1.054 151 I HN 0.442 nan 8.210 nan 0.000 0.495 152 T N -0.730 113.729 114.554 -0.159 0.000 3.113 152 T HA 0.033 4.382 4.350 -0.001 0.000 0.256 152 T C 1.070 175.698 174.700 -0.120 0.000 1.131 152 T CA 0.465 62.496 62.100 -0.115 0.000 1.074 152 T CB -0.990 67.838 68.868 -0.067 0.000 0.944 152 T HN 0.600 nan 8.240 nan 0.000 0.516 153 T N -0.684 113.804 114.554 -0.110 0.000 2.913 153 T HA 0.471 4.820 4.350 -0.001 0.000 0.287 153 T C 1.366 176.024 174.700 -0.069 0.000 1.008 153 T CA -0.277 61.768 62.100 -0.092 0.000 1.067 153 T CB 1.682 70.501 68.868 -0.082 0.000 0.996 153 T HN 0.014 nan 8.240 nan 0.000 0.513 154 V N 1.457 121.324 119.914 -0.079 0.000 2.407 154 V HA -0.093 4.027 4.120 -0.001 0.000 0.248 154 V C 2.374 178.461 176.094 -0.013 0.000 1.055 154 V CA 2.431 64.711 62.300 -0.033 0.000 1.049 154 V CB -0.921 30.863 31.823 -0.064 0.000 0.662 154 V HN 1.083 nan 8.190 nan 0.000 0.455 155 E N 0.104 120.252 120.200 -0.086 0.000 2.051 155 E HA -0.263 4.087 4.350 -0.001 0.000 0.192 155 E C 1.953 178.361 176.600 -0.320 0.000 0.991 155 E CA 1.817 58.108 56.400 -0.183 0.000 0.799 155 E CB -0.157 29.468 29.700 -0.126 0.000 0.748 155 E HN 0.693 nan 8.360 nan 0.000 0.449 156 N N 0.019 118.595 118.700 -0.207 0.000 2.270 156 N HA -0.128 4.611 4.740 -0.001 0.000 0.181 156 N C 1.600 176.993 175.510 -0.196 0.000 1.016 156 N CA 0.694 53.559 53.050 -0.308 0.000 0.870 156 N CB -0.450 37.871 38.487 -0.277 0.000 0.979 156 N HN 0.227 nan 8.380 nan 0.000 0.431 157 F N 2.430 122.263 119.950 -0.195 0.000 2.134 157 F HA -0.202 4.324 4.527 -0.001 0.000 0.299 157 F C 2.228 177.993 175.800 -0.057 0.000 1.097 157 F CA 1.238 59.194 58.000 -0.072 0.000 1.264 157 F CB 0.135 39.083 39.000 -0.087 0.000 1.001 157 F HN -0.086 nan 8.300 nan 0.000 0.479 158 Q N 0.176 119.894 119.800 -0.137 0.000 2.077 158 Q HA -0.259 4.080 4.340 -0.001 0.000 0.206 158 Q C 2.064 177.915 176.000 -0.248 0.000 0.989 158 Q CA 2.411 58.061 55.803 -0.254 0.000 0.853 158 Q CB -1.219 27.339 28.738 -0.300 0.000 0.907 158 Q HN 0.656 nan 8.270 nan 0.000 0.418 159 H N -1.116 117.848 119.070 -0.177 0.000 2.387 159 H HA -0.110 4.446 4.556 -0.001 0.000 0.299 159 H C 1.723 177.027 175.328 -0.040 0.000 1.090 159 H CA 1.001 56.950 56.048 -0.165 0.000 1.332 159 H CB -0.161 29.376 29.762 -0.375 0.000 1.386 159 H HN 0.177 nan 8.280 nan 0.000 0.516 160 F N 1.176 121.068 119.950 -0.096 0.000 2.102 160 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 160 F C 2.254 177.898 175.800 -0.260 0.000 1.105 160 F CA 1.422 59.337 58.000 -0.142 0.000 1.239 160 F CB -0.316 38.530 39.000 -0.257 0.000 0.991 160 F HN 0.029 nan 8.300 nan 0.000 0.474 161 M N -0.034 119.288 119.600 -0.463 0.000 2.159 161 M HA -0.207 4.272 4.480 -0.001 0.000 0.263 161 M C 1.960 178.076 176.300 -0.307 0.000 1.063 161 M CA 2.134 57.123 55.300 -0.517 0.000 1.110 161 M CB -0.726 31.567 32.600 -0.511 0.000 1.374 161 M HN 0.201 nan 8.290 nan 0.000 0.411 162 D N 0.326 120.618 120.400 -0.180 0.000 2.123 162 D HA -0.179 4.460 4.640 -0.001 0.000 0.196 162 D C 1.985 178.252 176.300 -0.056 0.000 0.992 162 D CA 1.435 55.387 54.000 -0.081 0.000 0.833 162 D CB 0.158 40.956 40.800 -0.004 0.000 0.954 162 D HN 0.058 nan 8.370 nan 0.000 0.455 163 R N 0.004 120.484 120.500 -0.034 0.000 2.115 163 R HA 0.014 4.354 4.340 -0.001 0.000 0.226 163 R C 2.208 178.496 176.300 -0.020 0.000 1.100 163 R CA 0.321 56.455 56.100 0.056 0.000 0.980 163 R CB -0.811 29.646 30.300 0.262 0.000 0.875 163 R HN 0.357 nan 8.270 nan 0.000 0.445 164 I N 0.940 121.378 120.570 -0.221 0.000 2.226 164 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 164 I C 1.919 177.953 176.117 -0.138 0.000 1.100 164 I CA 1.433 62.579 61.300 -0.257 0.000 1.374 164 I CB -1.360 36.343 38.000 -0.495 0.000 1.057 164 I HN 0.000 nan 8.210 nan 0.000 0.413 165 S N 0.953 116.573 115.700 -0.134 0.000 2.414 165 S HA -0.003 4.466 4.470 -0.001 0.000 0.227 165 S C 1.491 176.072 174.600 -0.033 0.000 1.022 165 S CA 0.836 58.990 58.200 -0.077 0.000 0.958 165 S CB -0.095 63.057 63.200 -0.080 0.000 0.797 165 S HN 0.508 nan 8.310 nan 0.000 0.493 166 N N 0.422 119.110 118.700 -0.020 0.000 2.181 166 N HA 0.130 4.869 4.740 -0.001 0.000 0.207 166 N C 1.170 176.696 175.510 0.026 0.000 1.182 166 N CA 0.353 53.407 53.050 0.006 0.000 0.893 166 N CB 0.460 38.953 38.487 0.009 0.000 1.032 166 N HN 0.426 nan 8.380 nan 0.000 0.513 167 G N 0.453 109.275 108.800 0.038 0.000 3.262 167 G HA2 0.209 4.168 3.960 -0.001 0.000 0.228 167 G HA3 0.209 4.168 3.960 -0.001 0.000 0.228 167 G C 0.807 175.739 174.900 0.053 0.000 1.197 167 G CA -0.166 44.972 45.100 0.064 0.000 0.819 167 G HN 0.184 nan 8.290 nan 0.000 0.531 168 G N -0.527 108.297 108.800 0.040 0.000 2.712 168 G HA2 0.194 4.153 3.960 -0.001 0.000 0.258 168 G HA3 0.194 4.153 3.960 -0.001 0.000 0.258 168 G C 1.154 176.069 174.900 0.025 0.000 1.241 168 G CA -0.628 44.496 45.100 0.041 0.000 0.923 168 G HN 0.147 nan 8.290 nan 0.000 0.548 169 L N -0.856 120.377 121.223 0.016 0.000 2.021 169 L HA -0.067 4.272 4.340 -0.001 0.000 0.215 169 L C 1.615 178.478 176.870 -0.011 0.000 1.074 169 L CA 1.749 56.583 54.840 -0.010 0.000 0.760 169 L CB -0.073 41.966 42.059 -0.033 0.000 0.889 169 L HN 0.707 nan 8.230 nan 0.000 0.433 170 E N 0.990 121.185 120.200 -0.008 0.000 2.167 170 E HA 0.029 4.378 4.350 -0.001 0.000 0.284 170 E C -0.202 176.402 176.600 0.006 0.000 1.016 170 E CA -0.701 55.696 56.400 -0.005 0.000 0.817 170 E CB 0.768 30.462 29.700 -0.010 0.000 1.080 170 E HN 0.036 nan 8.360 nan 0.000 0.397 171 E N 2.657 122.862 120.200 0.008 0.000 2.653 171 E HA -0.063 4.286 4.350 -0.001 0.000 0.264 171 E C 0.842 177.450 176.600 0.013 0.000 0.949 171 E CA 1.626 58.035 56.400 0.015 0.000 0.953 171 E CB 0.770 30.479 29.700 0.015 0.000 0.925 171 E HN 0.917 nan 8.360 nan 0.000 0.475 172 G N 3.241 112.050 108.800 0.015 0.000 2.195 172 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.246 172 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.246 172 G C 0.192 175.098 174.900 0.009 0.000 0.984 172 G CA 0.373 45.479 45.100 0.010 0.000 0.633 172 G HN 0.392 nan 8.290 nan 0.000 0.525 173 K N 1.254 121.662 120.400 0.013 0.000 2.156 173 K HA 0.510 4.829 4.320 -0.001 0.000 0.254 173 K C -2.560 174.053 176.600 0.021 0.000 0.950 173 K CA -1.895 54.403 56.287 0.017 0.000 0.849 173 K CB 2.463 34.975 32.500 0.020 0.000 1.100 173 K HN 0.091 nan 8.250 nan 0.000 0.434 174 P HA -0.001 nan 4.420 nan 0.000 0.274 174 P C 0.147 177.475 177.300 0.046 0.000 1.231 174 P CA -0.484 62.629 63.100 0.020 0.000 0.790 174 P CB 0.467 32.178 31.700 0.019 0.000 0.951 175 V N -0.408 119.530 119.914 0.039 0.000 3.032 175 V HA -0.015 4.104 4.120 -0.001 0.000 0.307 175 V C 0.789 176.942 176.094 0.099 0.000 1.097 175 V CA 0.505 62.847 62.300 0.070 0.000 1.191 175 V CB -0.607 31.251 31.823 0.058 0.000 0.964 175 V HN 0.397 nan 8.190 nan 0.000 0.494 176 D N 2.084 122.572 120.400 0.147 0.000 2.234 176 D HA 0.285 4.924 4.640 -0.001 0.000 0.205 176 D C 0.220 176.618 176.300 0.164 0.000 0.962 176 D CA 0.931 55.047 54.000 0.192 0.000 0.855 176 D CB 0.136 41.086 40.800 0.250 0.000 0.951 176 D HN 0.482 nan 8.370 nan 0.000 0.500 177 L N 0.214 121.487 121.223 0.084 0.000 2.556 177 L HA 0.374 4.713 4.340 -0.001 0.000 0.257 177 L C -1.540 175.349 176.870 0.032 0.000 0.955 177 L CA -0.917 53.924 54.840 0.001 0.000 0.850 177 L CB 2.687 44.693 42.059 -0.087 0.000 1.398 177 L HN -0.281 nan 8.230 nan 0.000 0.412 178 V N 3.755 123.701 119.914 0.053 0.000 2.483 178 V HA 0.520 4.639 4.120 -0.001 0.000 0.295 178 V C -0.319 175.872 176.094 0.162 0.000 1.035 178 V CA -0.492 61.867 62.300 0.099 0.000 0.896 178 V CB 1.929 33.779 31.823 0.045 0.000 0.986 178 V HN 0.446 nan 8.190 nan 0.000 0.447 179 L N 3.350 124.665 121.223 0.153 0.000 2.356 179 L HA 0.526 4.866 4.340 -0.001 0.000 0.277 179 L C 0.029 177.001 176.870 0.171 0.000 0.996 179 L CA -0.256 54.667 54.840 0.138 0.000 0.822 179 L CB 2.010 44.113 42.059 0.073 0.000 1.256 179 L HN 0.638 nan 8.230 nan 0.000 0.413 180 S N 1.939 117.765 115.700 0.210 0.000 2.410 180 S HA 0.296 4.765 4.470 -0.001 0.000 0.304 180 S C -0.008 174.632 174.600 0.066 0.000 1.095 180 S CA -0.488 57.812 58.200 0.166 0.000 1.089 180 S CB 0.252 63.638 63.200 0.310 0.000 0.968 180 S HN 0.745 nan 8.310 nan 0.000 0.480 181 C N 5.453 124.778 119.300 0.042 0.000 2.660 181 C HA 0.444 4.904 4.460 -0.001 0.000 0.265 181 C C 0.321 175.311 174.990 0.000 0.000 1.573 181 C CA -0.644 58.381 59.018 0.011 0.000 1.751 181 C CB -1.407 26.344 27.740 0.019 0.000 3.033 181 C HN 0.643 nan 8.230 nan 0.000 0.511 182 V N 2.514 122.425 119.914 -0.006 0.000 2.834 182 V HA 0.374 4.494 4.120 -0.001 0.000 0.313 182 V C 0.563 176.656 176.094 -0.003 0.000 1.060 182 V CA 0.082 62.367 62.300 -0.025 0.000 0.989 182 V CB 1.879 33.675 31.823 -0.045 0.000 1.041 182 V HN 0.578 nan 8.190 nan 0.000 0.459 183 D N 1.421 121.821 120.400 0.001 0.000 2.501 183 D HA 0.114 4.753 4.640 -0.001 0.000 0.226 183 D C -0.131 176.208 176.300 0.065 0.000 1.198 183 D CA -0.252 53.770 54.000 0.037 0.000 0.830 183 D CB -0.055 40.760 40.800 0.024 0.000 1.014 183 D HN 0.679 nan 8.370 nan 0.000 0.496 184 N N -1.823 116.917 118.700 0.065 0.000 2.242 184 N HA 0.235 4.974 4.740 -0.001 0.000 0.292 184 N C -0.045 175.566 175.510 0.167 0.000 1.125 184 N CA -0.991 52.135 53.050 0.127 0.000 0.783 184 N CB 1.182 39.734 38.487 0.108 0.000 1.558 184 N HN -0.198 nan 8.380 nan 0.000 0.472 185 F N 0.812 120.832 119.950 0.117 0.000 2.069 185 F HA -0.146 4.380 4.527 -0.001 0.000 0.298 185 F C 2.200 178.088 175.800 0.146 0.000 1.113 185 F CA 1.912 60.024 58.000 0.187 0.000 1.214 185 F CB 0.021 39.131 39.000 0.184 0.000 0.978 185 F HN 0.830 nan 8.300 nan 0.000 0.474 186 E N 0.137 120.474 120.200 0.229 0.000 2.049 186 E HA -0.281 4.069 4.350 -0.001 0.000 0.198 186 E C 2.284 178.864 176.600 -0.032 0.000 1.007 186 E CA 1.294 57.752 56.400 0.097 0.000 0.809 186 E CB -0.442 29.349 29.700 0.150 0.000 0.749 186 E HN 0.487 nan 8.360 nan 0.000 0.450 187 A N 1.168 123.989 122.820 0.001 0.000 1.908 187 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 187 A C 2.167 179.657 177.584 -0.156 0.000 1.181 187 A CA 1.688 53.700 52.037 -0.042 0.000 0.627 187 A CB -0.536 18.461 19.000 -0.005 0.000 0.818 187 A HN 0.201 nan 8.150 nan 0.000 0.445 188 R N -1.965 118.407 120.500 -0.215 0.000 2.073 188 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 188 R C 2.220 178.268 176.300 -0.420 0.000 1.134 188 R CA 1.718 57.587 56.100 -0.385 0.000 0.952 188 R CB -0.383 29.526 30.300 -0.652 0.000 0.850 188 R HN 0.564 nan 8.270 nan 0.000 0.433 189 M N 0.453 119.835 119.600 -0.362 0.000 2.175 189 M HA -0.083 4.396 4.480 -0.001 0.000 0.264 189 M C 1.827 178.050 176.300 -0.127 0.000 1.063 189 M CA 1.755 56.950 55.300 -0.176 0.000 1.119 189 M CB -0.228 32.178 32.600 -0.324 0.000 1.377 189 M HN -0.023 nan 8.290 nan 0.000 0.415 190 T N 0.904 115.367 114.554 -0.151 0.000 2.652 190 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 190 T C 1.796 176.470 174.700 -0.043 0.000 1.039 190 T CA 2.185 64.223 62.100 -0.104 0.000 1.153 190 T CB -0.545 68.257 68.868 -0.109 0.000 0.863 190 T HN 0.437 nan 8.240 nan 0.000 0.428 191 I N 1.429 121.872 120.570 -0.212 0.000 2.208 191 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 191 I C 2.558 178.298 176.117 -0.628 0.000 1.097 191 I CA 1.297 62.381 61.300 -0.359 0.000 1.363 191 I CB -0.465 37.206 38.000 -0.548 0.000 1.051 191 I HN 0.231 nan 8.210 nan 0.000 0.413 192 N N 0.532 118.907 118.700 -0.542 0.000 2.043 192 N HA -0.192 4.547 4.740 -0.001 0.000 0.193 192 N C 1.748 177.231 175.510 -0.045 0.000 1.037 192 N CA 2.295 55.229 53.050 -0.193 0.000 0.851 192 N CB -0.203 38.456 38.487 0.286 0.000 1.027 192 N HN 0.200 nan 8.380 nan 0.000 0.422 193 T N -0.210 114.354 114.554 0.017 0.000 2.699 193 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 193 T C 1.829 176.649 174.700 0.200 0.000 1.036 193 T CA 1.456 63.614 62.100 0.097 0.000 1.147 193 T CB -0.669 68.218 68.868 0.032 0.000 0.862 193 T HN 0.459 nan 8.240 nan 0.000 0.446 194 A N 0.506 123.463 122.820 0.229 0.000 1.873 194 A HA -0.103 4.216 4.320 -0.001 0.000 0.215 194 A C 2.724 180.241 177.584 -0.111 0.000 1.186 194 A CA 1.463 53.529 52.037 0.049 0.000 0.616 194 A CB -1.258 17.699 19.000 -0.072 0.000 0.823 194 A HN 0.630 nan 8.150 nan 0.000 0.442 195 C N -0.273 118.894 119.300 -0.221 0.000 2.446 195 C HA -0.072 4.387 4.460 -0.001 0.000 0.277 195 C C 2.680 177.652 174.990 -0.030 0.000 1.275 195 C CA 0.998 59.883 59.018 -0.221 0.000 1.727 195 C CB -1.460 25.962 27.740 -0.531 0.000 2.010 195 C HN 0.629 nan 8.230 nan 0.000 0.486 196 N N 0.894 119.613 118.700 0.032 0.000 2.069 196 N HA -0.173 4.566 4.740 -0.001 0.000 0.191 196 N C 1.687 177.230 175.510 0.055 0.000 1.031 196 N CA 1.476 54.574 53.050 0.081 0.000 0.852 196 N CB -0.657 37.894 38.487 0.105 0.000 1.018 196 N HN 0.673 nan 8.380 nan 0.000 0.423 197 E N 0.491 120.720 120.200 0.047 0.000 2.085 197 E HA -0.102 4.247 4.350 -0.001 0.000 0.194 197 E C 1.612 178.213 176.600 0.002 0.000 0.994 197 E CA 0.926 57.348 56.400 0.037 0.000 0.801 197 E CB -0.000 29.733 29.700 0.056 0.000 0.743 197 E HN 0.315 nan 8.360 nan 0.000 0.453 198 L N -1.055 120.149 121.223 -0.031 0.000 2.529 198 L HA 0.247 4.586 4.340 -0.001 0.000 0.223 198 L C 1.246 178.113 176.870 -0.004 0.000 1.113 198 L CA 0.239 55.053 54.840 -0.043 0.000 0.861 198 L CB 0.233 42.229 42.059 -0.104 0.000 1.012 198 L HN 0.368 nan 8.230 nan 0.000 0.461 199 G N 1.413 110.228 108.800 0.024 0.000 2.272 199 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.280 199 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.280 199 G C -0.055 174.882 174.900 0.062 0.000 1.067 199 G CA 0.266 45.400 45.100 0.057 0.000 0.902 199 G HN 0.386 nan 8.290 nan 0.000 0.500 200 Q N 0.566 120.395 119.800 0.049 0.000 2.290 200 Q HA 0.634 4.973 4.340 -0.001 0.000 0.259 200 Q C 0.534 176.627 176.000 0.154 0.000 0.941 200 Q CA -0.256 55.579 55.803 0.054 0.000 0.912 200 Q CB 0.873 29.587 28.738 -0.040 0.000 1.244 200 Q HN 0.198 nan 8.270 nan 0.000 0.441 201 T N 5.819 120.462 114.554 0.147 0.000 2.916 201 T HA 0.366 4.716 4.350 -0.001 0.000 0.303 201 T C -0.754 174.038 174.700 0.153 0.000 1.025 201 T CA 0.008 62.186 62.100 0.129 0.000 1.142 201 T CB -0.017 68.873 68.868 0.036 0.000 0.947 201 T HN 0.615 nan 8.240 nan 0.000 0.544 202 W N 2.034 123.232 121.300 -0.170 0.000 3.042 202 W HA 0.701 5.360 4.660 -0.001 0.000 0.342 202 W C -2.059 174.353 176.519 -0.178 0.000 1.240 202 W CA -1.782 55.461 57.345 -0.171 0.000 1.166 202 W CB 0.885 30.294 29.460 -0.085 0.000 1.469 202 W HN 0.420 nan 8.180 nan 0.000 0.579 203 M N 2.105 121.644 119.600 -0.102 0.000 2.395 203 M HA 0.305 4.784 4.480 -0.001 0.000 0.307 203 M C -0.738 175.444 176.300 -0.196 0.000 1.091 203 M CA -0.620 54.509 55.300 -0.286 0.000 0.919 203 M CB 2.740 35.202 32.600 -0.229 0.000 1.662 203 M HN 0.433 nan 8.290 nan 0.000 0.440 204 E N 1.768 121.764 120.200 -0.339 0.000 2.227 204 E HA 0.790 5.139 4.350 -0.001 0.000 0.268 204 E C -1.207 175.286 176.600 -0.179 0.000 0.907 204 E CA -0.718 55.574 56.400 -0.180 0.000 0.786 204 E CB 1.932 31.502 29.700 -0.217 0.000 1.191 204 E HN 0.588 nan 8.360 nan 0.000 0.411 205 S N 1.048 116.638 115.700 -0.184 0.000 2.595 205 S HA 0.973 5.442 4.470 -0.001 0.000 0.281 205 S C -0.150 174.267 174.600 -0.306 0.000 1.117 205 S CA -0.464 57.518 58.200 -0.365 0.000 0.873 205 S CB 1.587 64.663 63.200 -0.206 0.000 1.108 205 S HN 1.159 nan 8.310 nan 0.000 0.477 206 G N -0.287 108.276 108.800 -0.395 0.000 2.646 206 G HA2 0.617 4.576 3.960 -0.001 0.000 0.291 206 G HA3 0.617 4.576 3.960 -0.001 0.000 0.291 206 G C -2.063 172.842 174.900 0.010 0.000 1.445 206 G CA -0.624 44.439 45.100 -0.061 0.000 0.814 206 G HN 1.134 nan 8.290 nan 0.000 0.495 207 V N 0.490 120.445 119.914 0.069 0.000 2.888 207 V HA 0.631 4.750 4.120 -0.001 0.000 0.309 207 V C 0.531 176.671 176.094 0.077 0.000 1.114 207 V CA -0.567 61.778 62.300 0.075 0.000 0.940 207 V CB 1.958 33.812 31.823 0.051 0.000 1.021 207 V HN 1.337 nan 8.190 nan 0.000 0.426 208 S N 2.482 118.221 115.700 0.066 0.000 2.579 208 S HA 0.198 4.667 4.470 -0.001 0.000 0.275 208 S C 0.905 175.526 174.600 0.034 0.000 1.345 208 S CA -0.080 58.151 58.200 0.051 0.000 1.031 208 S CB 0.829 64.045 63.200 0.028 0.000 0.892 208 S HN 0.774 nan 8.310 nan 0.000 0.529 209 E N 2.100 122.320 120.200 0.033 0.000 2.097 209 E HA -0.278 4.072 4.350 -0.001 0.000 0.196 209 E C 1.785 178.392 176.600 0.012 0.000 1.000 209 E CA 1.966 58.379 56.400 0.023 0.000 0.804 209 E CB -0.473 29.240 29.700 0.022 0.000 0.740 209 E HN 0.997 nan 8.360 nan 0.000 0.454 210 N N -0.164 118.540 118.700 0.006 0.000 2.459 210 N HA -0.022 4.717 4.740 -0.001 0.000 0.181 210 N C 1.005 176.507 175.510 -0.014 0.000 1.046 210 N CA 0.978 54.025 53.050 -0.005 0.000 0.904 210 N CB 0.166 38.646 38.487 -0.011 0.000 0.964 210 N HN 0.125 nan 8.380 nan 0.000 0.444 211 A N -0.939 121.874 122.820 -0.010 0.000 3.201 211 A HA -0.214 4.105 4.320 -0.001 0.000 0.260 211 A C 1.450 178.998 177.584 -0.060 0.000 1.222 211 A CA 1.039 53.067 52.037 -0.016 0.000 1.124 211 A CB -2.565 16.431 19.000 -0.006 0.000 1.155 211 A HN 0.769 nan 8.150 nan 0.000 0.924 212 V N -2.253 117.612 119.914 -0.081 0.000 3.406 212 V HA 0.514 4.634 4.120 -0.001 0.000 0.263 212 V C 0.708 176.662 176.094 -0.232 0.000 1.172 212 V CA 1.541 63.753 62.300 -0.146 0.000 1.140 212 V CB -0.296 31.462 31.823 -0.108 0.000 0.784 212 V HN 2.208 nan 8.190 nan 0.000 0.467 213 S N -1.508 114.096 115.700 -0.159 0.000 2.596 213 S HA 0.894 5.364 4.470 -0.001 0.000 0.270 213 S C -0.407 174.188 174.600 -0.009 0.000 1.155 213 S CA -0.012 58.095 58.200 -0.156 0.000 0.827 213 S CB 1.603 64.760 63.200 -0.072 0.000 1.130 213 S HN 1.392 nan 8.310 nan 0.000 0.467 214 G N 0.339 109.184 108.800 0.075 0.000 2.550 214 G HA2 0.729 4.688 3.960 -0.001 0.000 0.293 214 G HA3 0.729 4.688 3.960 -0.001 0.000 0.293 214 G C -1.591 173.447 174.900 0.230 0.000 1.402 214 G CA -0.424 44.778 45.100 0.170 0.000 0.784 214 G HN 1.703 nan 8.290 nan 0.000 0.482 215 H N -1.830 117.263 119.070 0.040 0.000 3.003 215 H HA 0.658 5.214 4.556 -0.001 0.000 0.327 215 H C -1.585 173.690 175.328 -0.089 0.000 1.353 215 H CA -0.559 55.445 56.048 -0.073 0.000 1.142 215 H CB 1.327 31.037 29.762 -0.086 0.000 1.864 215 H HN 1.117 nan 8.280 nan 0.000 0.529 216 I N -0.443 119.966 120.570 -0.268 0.000 2.892 216 I HA 0.647 4.817 4.170 -0.001 0.000 0.306 216 I C -1.291 174.766 176.117 -0.101 0.000 1.078 216 I CA -1.115 60.031 61.300 -0.256 0.000 1.032 216 I CB 2.630 40.514 38.000 -0.192 0.000 1.229 216 I HN 0.732 nan 8.210 nan 0.000 0.435 217 Q N 3.911 123.676 119.800 -0.057 0.000 2.309 217 Q HA 0.559 4.899 4.340 -0.001 0.000 0.273 217 Q C -1.828 174.074 176.000 -0.162 0.000 1.040 217 Q CA -0.954 54.848 55.803 -0.001 0.000 0.834 217 Q CB 2.576 31.439 28.738 0.208 0.000 1.345 217 Q HN 0.773 nan 8.270 nan 0.000 0.414 218 L N 3.167 124.299 121.223 -0.151 0.000 2.326 218 L HA 0.559 4.898 4.340 -0.001 0.000 0.278 218 L C -1.391 175.384 176.870 -0.159 0.000 1.092 218 L CA -0.155 54.527 54.840 -0.264 0.000 0.810 218 L CB 0.914 42.724 42.059 -0.415 0.000 1.153 218 L HN 0.767 nan 8.230 nan 0.000 0.439 219 I N 6.326 126.693 120.570 -0.339 0.000 2.418 219 I HA 0.361 4.530 4.170 -0.001 0.000 0.287 219 I C -0.697 175.388 176.117 -0.054 0.000 1.008 219 I CA -0.230 60.934 61.300 -0.227 0.000 1.104 219 I CB 1.589 39.267 38.000 -0.536 0.000 1.264 219 I HN 0.467 nan 8.210 nan 0.000 0.438 220 I N 8.137 128.757 120.570 0.083 0.000 2.388 220 I HA 0.306 4.475 4.170 -0.001 0.000 0.281 220 I C -2.339 173.824 176.117 0.076 0.000 1.046 220 I CA -1.908 59.453 61.300 0.101 0.000 1.187 220 I CB 0.906 38.980 38.000 0.123 0.000 1.351 220 I HN 0.186 nan 8.210 nan 0.000 0.472 221 P HA 0.007 nan 4.420 nan 0.000 0.261 221 P C 1.011 178.338 177.300 0.045 0.000 1.183 221 P CA 0.974 64.145 63.100 0.118 0.000 0.761 221 P CB 0.595 32.386 31.700 0.153 0.000 0.785 222 G N 2.900 111.710 108.800 0.016 0.000 2.241 222 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 222 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 222 G C 0.862 175.633 174.900 -0.215 0.000 0.998 222 G CA 0.435 45.526 45.100 -0.016 0.000 0.621 222 G HN 0.564 nan 8.290 nan 0.000 0.519 223 E N -0.086 119.924 120.200 -0.316 0.000 2.421 223 E HA 0.357 4.707 4.350 -0.001 0.000 0.209 223 E C 1.031 177.463 176.600 -0.281 0.000 0.871 223 E CA 1.023 57.078 56.400 -0.575 0.000 1.064 223 E CB 0.552 29.835 29.700 -0.696 0.000 1.075 223 E HN 0.777 nan 8.360 nan 0.000 0.513 224 S N -0.567 115.048 115.700 -0.141 0.000 2.661 224 S HA 0.729 5.198 4.470 -0.001 0.000 0.285 224 S C -0.392 174.180 174.600 -0.047 0.000 1.138 224 S CA -0.515 57.606 58.200 -0.131 0.000 0.855 224 S CB 1.519 64.654 63.200 -0.107 0.000 1.136 224 S HN 0.198 nan 8.310 nan 0.000 0.484 225 A N 0.952 123.743 122.820 -0.050 0.000 2.548 225 A HA 0.435 4.754 4.320 -0.001 0.000 0.247 225 A C 0.993 178.603 177.584 0.044 0.000 1.067 225 A CA -0.021 52.011 52.037 -0.009 0.000 0.757 225 A CB -1.647 17.335 19.000 -0.029 0.000 0.996 225 A HN 1.737 nan 8.150 nan 0.000 0.504 226 C N 1.772 121.125 119.300 0.088 0.000 2.411 226 C HA 0.617 5.076 4.460 -0.001 0.000 0.358 226 C C 1.454 176.575 174.990 0.218 0.000 1.349 226 C CA -0.396 58.736 59.018 0.189 0.000 2.326 226 C CB -0.312 27.575 27.740 0.245 0.000 2.166 226 C HN 0.883 nan 8.230 nan 0.000 0.609 227 F N 1.142 121.199 119.950 0.178 0.000 2.333 227 F HA 0.117 4.644 4.527 -0.001 0.000 0.300 227 F C 2.170 178.035 175.800 0.109 0.000 1.083 227 F CA 1.730 59.816 58.000 0.144 0.000 1.395 227 F CB -0.313 38.835 39.000 0.247 0.000 1.056 227 F HN 0.731 nan 8.300 nan 0.000 0.529 228 A N -2.035 120.866 122.820 0.136 0.000 2.169 228 A HA 0.032 4.352 4.320 -0.001 0.000 0.210 228 A C 2.149 179.743 177.584 0.017 0.000 1.168 228 A CA 0.672 52.741 52.037 0.055 0.000 0.813 228 A CB -1.378 17.686 19.000 0.108 0.000 0.861 228 A HN 0.427 nan 8.150 nan 0.000 0.481 229 C N -0.508 118.806 119.300 0.023 0.000 2.429 229 C HA 0.355 4.814 4.460 -0.001 0.000 0.277 229 C C 1.520 176.491 174.990 -0.032 0.000 1.262 229 C CA 1.034 60.055 59.018 0.004 0.000 1.733 229 C CB -0.896 26.849 27.740 0.007 0.000 2.010 229 C HN 0.718 nan 8.230 nan 0.000 0.483 230 A N -0.495 122.284 122.820 -0.068 0.000 2.604 230 A HA 0.686 5.005 4.320 -0.001 0.000 0.295 230 A C -2.682 174.814 177.584 -0.146 0.000 1.067 230 A CA -0.835 51.149 52.037 -0.089 0.000 0.683 230 A CB 0.567 19.516 19.000 -0.086 0.000 1.281 230 A HN 0.155 nan 8.150 nan 0.000 0.407 231 P HA 0.497 nan 4.420 nan 0.000 0.277 231 P C -2.743 174.461 177.300 -0.160 0.000 1.271 231 P CA -1.221 61.782 63.100 -0.162 0.000 0.795 231 P CB -0.380 31.256 31.700 -0.105 0.000 1.101 232 P HA 0.235 nan 4.420 nan 0.000 0.276 232 P C 0.073 177.295 177.300 -0.130 0.000 1.243 232 P CA 0.087 63.099 63.100 -0.146 0.000 0.768 232 P CB 0.687 32.325 31.700 -0.104 0.000 0.856 233 L N 1.913 123.039 121.223 -0.162 0.000 2.817 233 L HA 0.166 4.505 4.340 -0.001 0.000 0.248 233 L C 0.542 177.338 176.870 -0.124 0.000 1.133 233 L CA -0.168 54.596 54.840 -0.127 0.000 0.935 233 L CB 0.464 42.452 42.059 -0.118 0.000 1.266 233 L HN 0.073 nan 8.230 nan 0.000 0.535 234 V N 2.776 122.588 119.914 -0.170 0.000 2.479 234 V HA 0.025 4.144 4.120 -0.001 0.000 0.281 234 V C 0.566 176.636 176.094 -0.040 0.000 1.031 234 V CA -0.331 61.894 62.300 -0.125 0.000 1.038 234 V CB 1.101 32.808 31.823 -0.194 0.000 0.981 234 V HN 0.109 nan 8.190 nan 0.000 0.478 235 V N 3.806 123.708 119.914 -0.021 0.000 2.732 235 V HA 0.794 4.913 4.120 -0.001 0.000 0.297 235 V C 0.571 176.684 176.094 0.031 0.000 1.060 235 V CA -0.374 61.925 62.300 -0.001 0.000 1.038 235 V CB 1.348 33.168 31.823 -0.005 0.000 1.003 235 V HN 0.991 nan 8.190 nan 0.000 0.481 236 A N 4.909 127.746 122.820 0.029 0.000 2.506 236 A HA 0.762 5.082 4.320 -0.001 0.000 0.320 236 A C 0.723 178.334 177.584 0.045 0.000 1.424 236 A CA -0.013 52.045 52.037 0.036 0.000 1.044 236 A CB -0.478 18.527 19.000 0.008 0.000 1.140 236 A HN 2.128 nan 8.150 nan 0.000 0.538 237 A N 4.006 126.885 122.820 0.099 0.000 2.496 237 A HA 0.152 4.471 4.320 -0.001 0.000 0.278 237 A C 0.642 178.270 177.584 0.073 0.000 1.137 237 A CA 0.049 52.157 52.037 0.119 0.000 0.805 237 A CB -0.606 18.540 19.000 0.244 0.000 1.077 237 A HN 0.944 nan 8.150 nan 0.000 0.513 252 A N -0.346 122.477 122.820 0.006 0.000 1.903 252 A HA 0.207 4.526 4.320 -0.001 0.000 0.213 252 A C 2.241 179.834 177.584 0.015 0.000 1.185 252 A CA 2.221 54.264 52.037 0.010 0.000 0.628 252 A CB -0.661 18.344 19.000 0.008 0.000 0.830 252 A HN 0.853 nan 8.150 nan 0.000 0.446 253 S N -0.461 115.245 115.700 0.011 0.000 2.382 253 S HA -0.092 4.377 4.470 -0.001 0.000 0.228 253 S C 1.932 176.546 174.600 0.024 0.000 1.027 253 S CA 1.183 59.391 58.200 0.014 0.000 0.991 253 S CB -0.429 62.769 63.200 -0.004 0.000 0.823 253 S HN 0.474 nan 8.310 nan 0.000 0.469 254 L N 2.078 123.312 121.223 0.018 0.000 1.989 254 L HA -0.019 4.320 4.340 -0.001 0.000 0.211 254 L C -1.067 175.822 176.870 0.032 0.000 1.071 254 L CA 2.112 56.965 54.840 0.022 0.000 0.749 254 L CB -2.071 39.997 42.059 0.015 0.000 0.890 254 L HN 0.265 nan 8.230 nan 0.000 0.431 255 P HA -0.047 nan 4.420 nan 0.000 0.221 255 P C 1.529 178.852 177.300 0.039 0.000 1.150 255 P CA 1.165 64.282 63.100 0.029 0.000 0.800 255 P CB -0.031 31.681 31.700 0.021 0.000 0.787 256 T N -1.247 113.336 114.554 0.048 0.000 2.770 256 T HA -0.091 4.258 4.350 -0.001 0.000 0.263 256 T C 1.755 176.517 174.700 0.104 0.000 1.039 256 T CA 1.856 63.995 62.100 0.065 0.000 1.142 256 T CB -1.285 67.623 68.868 0.066 0.000 0.868 256 T HN 0.143 nan 8.240 nan 0.000 0.435 257 T N 2.252 116.884 114.554 0.130 0.000 2.788 257 T HA 0.010 4.359 4.350 -0.001 0.000 0.268 257 T C 2.053 176.843 174.700 0.151 0.000 1.044 257 T CA 1.039 63.271 62.100 0.220 0.000 1.139 257 T CB -0.370 68.586 68.868 0.146 0.000 0.867 257 T HN 0.256 nan 8.240 nan 0.000 0.454 258 M N 0.795 120.445 119.600 0.084 0.000 2.149 258 M HA -0.047 4.432 4.480 -0.001 0.000 0.261 258 M C 2.676 178.997 176.300 0.036 0.000 1.064 258 M CA 1.645 56.976 55.300 0.051 0.000 1.102 258 M CB -0.604 32.017 32.600 0.034 0.000 1.369 258 M HN 0.408 nan 8.290 nan 0.000 0.408 259 G N -0.537 108.284 108.800 0.036 0.000 2.421 259 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.216 259 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.216 259 G C 1.417 176.315 174.900 -0.003 0.000 1.171 259 G CA 0.945 46.055 45.100 0.018 0.000 0.775 259 G HN 0.328 nan 8.290 nan 0.000 0.543 260 V N 0.461 120.369 119.914 -0.010 0.000 2.295 260 V HA -0.170 3.950 4.120 -0.001 0.000 0.246 260 V C 3.025 179.061 176.094 -0.096 0.000 1.049 260 V CA 1.535 63.774 62.300 -0.102 0.000 1.024 260 V CB -0.518 31.136 31.823 -0.282 0.000 0.648 260 V HN 0.235 nan 8.190 nan 0.000 0.447 261 V N 0.205 120.099 119.914 -0.032 0.000 2.343 261 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 261 V C 2.688 178.757 176.094 -0.041 0.000 1.051 261 V CA 1.958 64.245 62.300 -0.022 0.000 1.036 261 V CB -1.035 30.802 31.823 0.025 0.000 0.654 261 V HN 0.559 nan 8.190 nan 0.000 0.451 262 A N 0.419 123.224 122.820 -0.025 0.000 1.902 262 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 262 A C 2.420 179.987 177.584 -0.027 0.000 1.181 262 A CA 1.947 53.971 52.037 -0.023 0.000 0.623 262 A CB -1.210 17.786 19.000 -0.006 0.000 0.818 262 A HN 0.518 nan 8.150 nan 0.000 0.443 263 G N -0.007 108.775 108.800 -0.030 0.000 2.421 263 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.216 263 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.216 263 G C 1.532 176.408 174.900 -0.041 0.000 1.171 263 G CA 1.107 46.189 45.100 -0.030 0.000 0.775 263 G HN 0.464 nan 8.290 nan 0.000 0.543 264 I N 0.284 120.820 120.570 -0.058 0.000 2.208 264 I HA -0.142 4.028 4.170 -0.001 0.000 0.245 264 I C 2.677 178.752 176.117 -0.070 0.000 1.097 264 I CA 0.536 61.797 61.300 -0.064 0.000 1.363 264 I CB -0.163 37.800 38.000 -0.063 0.000 1.051 264 I HN 0.134 nan 8.210 nan 0.000 0.413 265 L N 0.313 121.494 121.223 -0.071 0.000 1.989 265 L HA -0.243 4.096 4.340 -0.001 0.000 0.211 265 L C 2.638 179.469 176.870 -0.065 0.000 1.071 265 L CA 1.738 56.530 54.840 -0.080 0.000 0.749 265 L CB -0.222 41.794 42.059 -0.072 0.000 0.890 265 L HN 0.070 nan 8.230 nan 0.000 0.431 266 V N -0.329 119.562 119.914 -0.039 0.000 2.332 266 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 266 V C 2.423 178.506 176.094 -0.018 0.000 1.055 266 V CA 2.049 64.338 62.300 -0.019 0.000 1.038 266 V CB -0.558 31.266 31.823 0.001 0.000 0.651 266 V HN 0.519 nan 8.190 nan 0.000 0.450 267 Q N 0.471 120.257 119.800 -0.023 0.000 2.096 267 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 267 Q C 2.112 178.064 176.000 -0.079 0.000 0.982 267 Q CA 2.128 57.921 55.803 -0.017 0.000 0.850 267 Q CB -0.350 28.376 28.738 -0.020 0.000 0.901 267 Q HN 0.652 nan 8.270 nan 0.000 0.422 268 N N -0.859 117.780 118.700 -0.102 0.000 2.188 268 N HA -0.125 4.614 4.740 -0.001 0.000 0.184 268 N C 1.688 177.125 175.510 -0.123 0.000 1.018 268 N CA 1.379 54.344 53.050 -0.142 0.000 0.858 268 N CB 0.049 38.448 38.487 -0.148 0.000 0.989 268 N HN 0.135 nan 8.380 nan 0.000 0.426 269 V N 2.217 122.076 119.914 -0.092 0.000 2.287 269 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 269 V C 2.453 178.527 176.094 -0.032 0.000 1.053 269 V CA 1.348 63.614 62.300 -0.057 0.000 1.027 269 V CB -0.477 31.320 31.823 -0.043 0.000 0.646 269 V HN 0.253 nan 8.190 nan 0.000 0.447 270 L N -0.701 120.503 121.223 -0.031 0.000 2.046 270 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 270 L C 2.605 179.389 176.870 -0.145 0.000 1.077 270 L CA 1.718 56.571 54.840 0.023 0.000 0.747 270 L CB -0.632 41.530 42.059 0.172 0.000 0.896 270 L HN 0.275 nan 8.230 nan 0.000 0.432 271 K N -0.547 119.581 120.400 -0.455 0.000 2.057 271 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 271 K C 2.080 178.426 176.600 -0.424 0.000 1.049 271 K CA 1.587 57.334 56.287 -0.900 0.000 0.931 271 K CB -0.276 31.755 32.500 -0.781 0.000 0.714 271 K HN 0.104 nan 8.250 nan 0.000 0.440 272 F N 1.807 121.542 119.950 -0.360 0.000 2.075 272 F HA -0.173 4.353 4.527 -0.001 0.000 0.297 272 F C 1.783 177.411 175.800 -0.286 0.000 1.113 272 F CA 1.380 59.211 58.000 -0.283 0.000 1.218 272 F CB -0.116 38.735 39.000 -0.248 0.000 0.984 272 F HN -0.119 nan 8.300 nan 0.000 0.472 273 L N -0.183 120.904 121.223 -0.226 0.000 2.093 273 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 273 L C 2.024 178.628 176.870 -0.444 0.000 1.085 273 L CA 0.998 55.479 54.840 -0.600 0.000 0.755 273 L CB -0.584 41.010 42.059 -0.775 0.000 0.904 273 L HN 0.230 nan 8.230 nan 0.000 0.435 274 L N -1.069 120.072 121.223 -0.137 0.000 2.585 274 L HA 0.134 4.473 4.340 -0.001 0.000 0.226 274 L C 0.354 177.297 176.870 0.121 0.000 1.113 274 L CA -0.172 54.733 54.840 0.109 0.000 0.876 274 L CB -0.179 42.087 42.059 0.345 0.000 1.072 274 L HN 0.323 nan 8.230 nan 0.000 0.468 275 N N 1.174 119.841 118.700 -0.054 0.000 2.726 275 N HA -0.235 4.504 4.740 -0.001 0.000 0.253 275 N C -0.777 174.783 175.510 0.082 0.000 1.059 275 N CA 0.545 53.559 53.050 -0.061 0.000 0.701 275 N CB -1.157 37.301 38.487 -0.049 0.000 0.899 275 N HN 0.432 nan 8.380 nan 0.000 0.548 276 F N -1.797 118.122 119.950 -0.052 0.000 2.620 276 F HA 0.837 5.364 4.527 -0.001 0.000 0.320 276 F C 1.154 176.936 175.800 -0.030 0.000 1.069 276 F CA -0.045 57.935 58.000 -0.033 0.000 0.953 276 F CB 1.069 40.055 39.000 -0.024 0.000 1.322 276 F HN 0.244 nan 8.300 nan 0.000 0.479 277 G N 1.172 110.043 108.800 0.118 0.000 2.591 277 G HA2 0.008 3.967 3.960 -0.001 0.000 0.278 277 G HA3 0.008 3.967 3.960 -0.001 0.000 0.278 277 G C -0.698 174.150 174.900 -0.086 0.000 1.293 277 G CA -0.077 45.027 45.100 0.007 0.000 0.930 277 G HN 1.158 nan 8.290 nan 0.000 0.562 278 T N 0.117 114.616 114.554 -0.093 0.000 2.812 278 T HA 0.542 4.891 4.350 -0.001 0.000 0.282 278 T C 0.216 174.838 174.700 -0.130 0.000 0.990 278 T CA -0.347 61.702 62.100 -0.084 0.000 0.960 278 T CB 1.946 70.800 68.868 -0.025 0.000 0.948 278 T HN 0.861 nan 8.240 nan 0.000 0.438 279 V N 3.325 123.143 119.914 -0.159 0.000 2.572 279 V HA 0.182 4.301 4.120 -0.001 0.000 0.291 279 V C 0.819 176.784 176.094 -0.215 0.000 1.039 279 V CA -0.240 61.937 62.300 -0.205 0.000 1.055 279 V CB 1.042 32.731 31.823 -0.223 0.000 0.969 279 V HN 0.985 nan 8.190 nan 0.000 0.482 280 S N 3.677 119.273 115.700 -0.174 0.000 2.565 280 S HA 0.368 4.838 4.470 -0.001 0.000 0.276 280 S C 0.618 175.109 174.600 -0.181 0.000 1.326 280 S CA -0.291 57.851 58.200 -0.097 0.000 1.045 280 S CB 0.571 63.740 63.200 -0.052 0.000 0.918 280 S HN 0.547 nan 8.310 nan 0.000 0.505 281 F N 0.878 120.835 119.950 0.012 0.000 2.262 281 F HA 0.210 4.736 4.527 -0.001 0.000 0.292 281 F C 0.578 176.427 175.800 0.082 0.000 1.081 281 F CA 0.493 58.506 58.000 0.021 0.000 1.355 281 F CB 0.207 39.225 39.000 0.031 0.000 1.069 281 F HN 0.592 nan 8.300 nan 0.000 0.506 282 Y N 0.261 120.671 120.300 0.185 0.000 2.386 282 Y HA 0.578 5.127 4.550 -0.001 0.000 0.334 282 Y C -1.813 174.161 175.900 0.122 0.000 1.002 282 Y CA -1.883 56.295 58.100 0.129 0.000 1.068 282 Y CB 1.518 40.041 38.460 0.104 0.000 1.203 282 Y HN -0.143 nan 8.280 nan 0.000 0.443 283 L N 6.499 127.375 121.223 -0.579 0.000 2.406 283 L HA 0.865 5.204 4.340 -0.001 0.000 0.270 283 L C -0.567 176.018 176.870 -0.476 0.000 0.982 283 L CA -0.148 54.490 54.840 -0.336 0.000 0.843 283 L CB 1.544 43.545 42.059 -0.097 0.000 1.225 283 L HN 0.786 nan 8.230 nan 0.000 0.412 284 G N 2.856 111.485 108.800 -0.285 0.000 2.434 284 G HA2 0.469 4.428 3.960 -0.001 0.000 0.330 284 G HA3 0.469 4.428 3.960 -0.001 0.000 0.330 284 G C -2.077 172.894 174.900 0.117 0.000 1.155 284 G CA -0.321 44.761 45.100 -0.031 0.000 0.917 284 G HN 0.560 nan 8.290 nan 0.000 0.493 285 Y N 1.560 121.806 120.300 -0.090 0.000 2.322 285 Y HA 0.442 4.991 4.550 -0.001 0.000 0.324 285 Y C -0.913 174.846 175.900 -0.235 0.000 1.027 285 Y CA -2.017 55.895 58.100 -0.314 0.000 1.179 285 Y CB 1.630 39.956 38.460 -0.224 0.000 1.136 285 Y HN 0.466 nan 8.280 nan 0.000 0.449 286 N N 4.677 123.094 118.700 -0.471 0.000 2.527 286 N HA 0.332 5.071 4.740 -0.001 0.000 0.236 286 N C 0.430 175.469 175.510 -0.786 0.000 0.999 286 N CA 0.581 53.342 53.050 -0.482 0.000 0.935 286 N CB 1.639 40.028 38.487 -0.164 0.000 1.132 286 N HN 0.858 nan 8.380 nan 0.000 0.511 287 A N 4.664 126.883 122.820 -1.003 0.000 2.067 287 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 287 A C 1.953 179.315 177.584 -0.371 0.000 1.158 287 A CA 0.972 52.511 52.037 -0.830 0.000 0.661 287 A CB -0.171 18.435 19.000 -0.656 0.000 0.801 287 A HN 0.690 nan 8.150 nan 0.000 0.452 288 M N -1.766 117.639 119.600 -0.325 0.000 2.288 288 M HA 0.001 4.480 4.480 -0.001 0.000 0.266 288 M C 1.714 177.843 176.300 -0.284 0.000 1.072 288 M CA 1.216 56.377 55.300 -0.232 0.000 1.132 288 M CB -0.722 31.768 32.600 -0.183 0.000 1.386 288 M HN 0.324 nan 8.290 nan 0.000 0.432 289 Q N -0.292 119.240 119.800 -0.446 0.000 2.281 289 Q HA 0.086 4.425 4.340 -0.001 0.000 0.215 289 Q C -0.499 175.105 176.000 -0.660 0.000 0.867 289 Q CA 0.167 55.535 55.803 -0.726 0.000 0.940 289 Q CB 0.467 28.350 28.738 -1.426 0.000 1.111 289 Q HN 0.258 nan 8.270 nan 0.000 0.513 290 D N -0.108 120.078 120.400 -0.358 0.000 2.723 290 D HA -0.194 4.445 4.640 -0.001 0.000 0.236 290 D C -1.211 175.148 176.300 0.099 0.000 1.138 290 D CA 0.638 54.619 54.000 -0.032 0.000 0.676 290 D CB -0.946 39.950 40.800 0.161 0.000 1.069 290 D HN 0.127 nan 8.370 nan 0.000 0.430 291 F N -0.323 119.580 119.950 -0.078 0.000 2.399 291 F HA 0.465 4.992 4.527 -0.001 0.000 0.334 291 F C 0.903 176.588 175.800 -0.192 0.000 1.097 291 F CA -0.910 57.096 58.000 0.010 0.000 1.076 291 F CB 0.606 39.605 39.000 -0.003 0.000 1.162 291 F HN -0.211 nan 8.300 nan 0.000 0.495 292 F N 3.229 123.380 119.950 0.336 0.000 2.523 292 F HA 0.312 4.838 4.527 -0.001 0.000 0.322 292 F C -2.161 173.742 175.800 0.171 0.000 1.361 292 F CA -2.239 55.900 58.000 0.231 0.000 1.151 292 F CB -0.068 39.029 39.000 0.162 0.000 1.391 292 F HN 0.177 nan 8.300 nan 0.000 0.566 293 P HA 0.110 nan 4.420 nan 0.000 0.268 293 P C -0.070 177.409 177.300 0.299 0.000 1.205 293 P CA 0.312 63.552 63.100 0.234 0.000 0.771 293 P CB 1.795 33.626 31.700 0.219 0.000 0.858 294 T N 2.020 116.727 114.554 0.255 0.000 2.900 294 T HA 0.762 5.111 4.350 -0.001 0.000 0.303 294 T C -0.690 174.155 174.700 0.241 0.000 1.142 294 T CA -0.439 61.827 62.100 0.277 0.000 1.007 294 T CB 0.659 69.635 68.868 0.179 0.000 1.156 294 T HN 0.591 nan 8.240 nan 0.000 0.490 295 M N 0.954 120.721 119.600 0.279 0.000 3.493 295 M HA 0.752 5.232 4.480 -0.001 0.000 0.300 295 M C -1.304 175.103 176.300 0.178 0.000 1.288 295 M CA -0.835 54.559 55.300 0.157 0.000 0.867 295 M CB 1.011 33.646 32.600 0.059 0.000 1.735 295 M HN 0.545 nan 8.290 nan 0.000 0.518 296 S N 0.043 115.774 115.700 0.052 0.000 2.579 296 S HA 0.895 5.364 4.470 -0.001 0.000 0.272 296 S C -1.307 173.212 174.600 -0.136 0.000 1.141 296 S CA -0.726 57.444 58.200 -0.051 0.000 0.843 296 S CB 2.091 65.133 63.200 -0.264 0.000 1.122 296 S HN 1.204 nan 8.310 nan 0.000 0.468 297 M N 2.240 121.730 119.600 -0.184 0.000 2.326 297 M HA 0.485 4.964 4.480 -0.001 0.000 0.292 297 M C -1.138 175.056 176.300 -0.176 0.000 1.081 297 M CA -0.610 54.602 55.300 -0.146 0.000 0.919 297 M CB 1.812 34.350 32.600 -0.104 0.000 1.634 297 M HN 0.699 nan 8.290 nan 0.000 0.451 298 K N 3.358 123.675 120.400 -0.138 0.000 2.276 298 K HA 0.357 4.677 4.320 -0.001 0.000 0.259 298 K C -2.546 174.009 176.600 -0.076 0.000 1.001 298 K CA -1.192 55.028 56.287 -0.112 0.000 0.927 298 K CB -0.108 32.349 32.500 -0.072 0.000 0.969 298 K HN 0.397 nan 8.250 nan 0.000 0.490 299 P HA 0.016 nan 4.420 nan 0.000 0.272 299 P C -0.342 176.951 177.300 -0.012 0.000 1.223 299 P CA -0.287 62.798 63.100 -0.024 0.000 0.784 299 P CB 0.355 32.051 31.700 -0.008 0.000 0.923 300 N N 3.173 121.870 118.700 -0.005 0.000 2.405 300 N HA 0.081 4.821 4.740 -0.001 0.000 0.260 300 N C -1.692 173.824 175.510 0.011 0.000 1.152 300 N CA -2.047 51.002 53.050 -0.001 0.000 0.948 300 N CB 0.105 38.590 38.487 -0.003 0.000 1.111 300 N HN 0.148 nan 8.380 nan 0.000 0.485 301 P HA -0.068 nan 4.420 nan 0.000 0.222 301 P C 0.026 177.337 177.300 0.018 0.000 1.147 301 P CA 1.167 64.279 63.100 0.019 0.000 0.790 301 P CB 0.388 32.098 31.700 0.016 0.000 0.780 302 Q N -1.743 118.065 119.800 0.013 0.000 2.201 302 Q HA 0.123 4.462 4.340 -0.001 0.000 0.217 302 Q C 0.046 176.055 176.000 0.016 0.000 0.860 302 Q CA -0.301 55.510 55.803 0.013 0.000 0.984 302 Q CB -1.098 27.644 28.738 0.007 0.000 1.095 302 Q HN 0.140 nan 8.270 nan 0.000 0.477 303 C N 1.237 120.550 119.300 0.021 0.000 2.597 303 C HA -0.052 4.407 4.460 -0.001 0.000 0.412 303 C C 1.418 176.427 174.990 0.031 0.000 1.348 303 C CA -0.185 58.849 59.018 0.027 0.000 1.769 303 C CB 0.202 27.965 27.740 0.039 0.000 2.641 303 C HN 0.590 nan 8.230 nan 0.000 0.612 304 D N 1.456 121.875 120.400 0.033 0.000 2.265 304 D HA -0.053 4.587 4.640 -0.001 0.000 0.208 304 D C 0.540 176.863 176.300 0.039 0.000 0.977 304 D CA 1.308 55.329 54.000 0.034 0.000 0.871 304 D CB -0.193 40.630 40.800 0.039 0.000 0.925 304 D HN 0.727 nan 8.370 nan 0.000 0.485 305 D N 0.246 120.676 120.400 0.050 0.000 2.380 305 D HA 0.044 4.683 4.640 -0.001 0.000 0.230 305 D C 1.056 177.387 176.300 0.051 0.000 1.154 305 D CA -0.401 53.632 54.000 0.055 0.000 0.859 305 D CB 0.779 41.625 40.800 0.078 0.000 1.045 305 D HN -0.072 nan 8.370 nan 0.000 0.495 306 R N 3.166 123.691 120.500 0.041 0.000 2.189 306 R HA -0.017 4.323 4.340 -0.001 0.000 0.223 306 R C 1.255 177.582 176.300 0.045 0.000 1.092 306 R CA 0.793 56.916 56.100 0.038 0.000 0.989 306 R CB -0.407 29.911 30.300 0.030 0.000 0.876 306 R HN 0.262 nan 8.270 nan 0.000 0.457 307 N N 0.397 119.129 118.700 0.053 0.000 2.300 307 N HA -0.117 4.622 4.740 -0.001 0.000 0.179 307 N C 1.582 177.133 175.510 0.068 0.000 1.016 307 N CA 1.262 54.348 53.050 0.059 0.000 0.876 307 N CB -0.397 38.127 38.487 0.063 0.000 0.979 307 N HN 0.305 nan 8.380 nan 0.000 0.432 308 C N 2.060 121.405 119.300 0.075 0.000 2.413 308 C HA -0.053 4.407 4.460 -0.001 0.000 0.277 308 C C 2.726 177.756 174.990 0.067 0.000 1.228 308 C CA 0.845 59.911 59.018 0.080 0.000 1.731 308 C CB -0.812 26.980 27.740 0.086 0.000 2.042 308 C HN 0.405 nan 8.230 nan 0.000 0.468 309 R N 0.530 121.064 120.500 0.057 0.000 2.094 309 R HA -0.147 4.193 4.340 -0.001 0.000 0.239 309 R C 2.457 178.791 176.300 0.056 0.000 1.137 309 R CA 1.863 57.993 56.100 0.051 0.000 0.943 309 R CB -0.415 29.910 30.300 0.041 0.000 0.850 309 R HN 0.621 nan 8.270 nan 0.000 0.433 310 K N 0.382 120.814 120.400 0.054 0.000 2.020 310 K HA -0.196 4.124 4.320 -0.001 0.000 0.212 310 K C 2.252 178.893 176.600 0.069 0.000 1.050 310 K CA 1.410 57.730 56.287 0.055 0.000 0.929 310 K CB -0.107 32.422 32.500 0.048 0.000 0.714 310 K HN 0.172 nan 8.250 nan 0.000 0.443 311 Q N 0.960 120.806 119.800 0.076 0.000 2.112 311 Q HA -0.221 4.118 4.340 -0.001 0.000 0.206 311 Q C 2.092 178.166 176.000 0.124 0.000 0.987 311 Q CA 1.596 57.455 55.803 0.094 0.000 0.858 311 Q CB -0.319 28.471 28.738 0.087 0.000 0.905 311 Q HN 0.472 nan 8.270 nan 0.000 0.420 312 Q N 0.127 119.992 119.800 0.108 0.000 2.061 312 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 312 Q C 2.196 178.288 176.000 0.153 0.000 0.984 312 Q CA 1.726 57.610 55.803 0.137 0.000 0.846 312 Q CB -0.169 28.624 28.738 0.093 0.000 0.902 312 Q HN 0.310 nan 8.270 nan 0.000 0.421 313 E N 0.578 120.839 120.200 0.101 0.000 2.051 313 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 313 E C 1.845 178.491 176.600 0.076 0.000 0.991 313 E CA 1.184 57.629 56.400 0.075 0.000 0.799 313 E CB -0.098 29.634 29.700 0.052 0.000 0.748 313 E HN 0.373 nan 8.360 nan 0.000 0.449 314 E N -0.520 119.735 120.200 0.091 0.000 2.118 314 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 314 E C 1.871 178.538 176.600 0.111 0.000 0.992 314 E CA 1.471 57.924 56.400 0.087 0.000 0.804 314 E CB -0.619 29.136 29.700 0.092 0.000 0.741 314 E HN 0.637 nan 8.360 nan 0.000 0.458 315 Y N 1.587 121.907 120.300 0.034 0.000 2.184 315 Y HA -0.212 4.338 4.550 -0.001 0.000 0.290 315 Y C 2.542 178.459 175.900 0.027 0.000 1.129 315 Y CA 2.745 60.867 58.100 0.035 0.000 1.144 315 Y CB -0.460 38.025 38.460 0.042 0.000 0.995 315 Y HN 0.009 nan 8.280 nan 0.000 0.513 316 K N 1.039 121.423 120.400 -0.026 0.000 2.032 316 K HA -0.198 4.122 4.320 -0.001 0.000 0.209 316 K C 2.074 178.593 176.600 -0.134 0.000 1.048 316 K CA 2.012 58.230 56.287 -0.116 0.000 0.927 316 K CB -0.970 31.532 32.500 0.005 0.000 0.712 316 K HN 0.518 nan 8.250 nan 0.000 0.441 317 K N 0.632 120.994 120.400 -0.064 0.000 2.173 317 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 317 K C 0.475 177.031 176.600 -0.074 0.000 1.046 317 K CA 1.097 57.356 56.287 -0.048 0.000 0.929 317 K CB -0.106 32.387 32.500 -0.012 0.000 0.720 317 K HN 0.324 nan 8.250 nan 0.000 0.453 318 K N 1.945 122.275 120.400 -0.116 0.000 2.165 318 K HA 0.051 4.371 4.320 -0.001 0.000 0.270 318 K C -0.635 175.884 176.600 -0.135 0.000 1.091 318 K CA 0.122 56.339 56.287 -0.117 0.000 1.019 318 K CB 0.305 32.726 32.500 -0.131 0.000 1.101 318 K HN -0.102 nan 8.250 nan 0.000 0.397 319 V N 0.000 119.864 119.914 -0.083 0.000 2.409 319 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 319 V CA 0.000 62.259 62.300 -0.068 0.000 1.235 319 V CB 0.000 31.786 31.823 -0.061 0.000 1.184 319 V HN 0.000 nan 8.190 nan 0.000 0.556