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 2hre_1_A DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR DATA SEQUENCE RTPKIQEQYR RIGGGSPIKI WTSKQGEGMV KLLDELSPNT APHKYYIGFR DATA SEQUENCE YVHPLTEEAI EEMERDGLER AIAFTQYPQY SCSTTGSSLN AIYRYYNQVG DATA SEQUENCE RKPTMKWSTI DRWPTHHLLI QCFADHILKE LDHFPLEKRS EVVILFSAHS DATA SEQUENCE LPMSVVNRGD PYPQEVSATV QKVMERLEYC NPYRLVWQSK VGPMPWLGPQ DATA SEQUENCE TDESIKGLcE RGRKNILLVP IAFTSDHIKT LYELDIEYSQ VLAKEcGVEN DATA SEQUENCE IRRAESLNGN PLFSKALADL VHSHIQSNEL CSKQLTLSCP LCVNPVCRET DATA SEQUENCE KSFFTSQQL 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 65 R HA 0.000 nan 4.340 nan 0.000 0.208 65 R C 0.000 176.283 176.300 -0.029 0.000 0.893 65 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 65 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 66 K N 2.581 122.965 120.400 -0.027 0.000 2.489 66 K HA 0.069 4.539 4.320 0.249 0.000 0.278 66 K C -2.318 174.263 176.600 -0.032 0.000 1.000 66 K CA -0.786 55.486 56.287 -0.024 0.000 1.012 66 K CB 0.194 32.682 32.500 -0.020 0.000 0.903 66 K HN 0.166 nan 8.250 nan 0.000 0.485 67 P HA -0.047 nan 4.420 nan 0.000 0.266 67 P C -0.165 177.116 177.300 -0.031 0.000 1.215 67 P CA 0.190 63.277 63.100 -0.021 0.000 0.763 67 P CB 0.915 32.628 31.700 0.022 0.000 0.806 68 K N 1.861 122.217 120.400 -0.073 0.000 2.121 68 K HA 0.092 4.561 4.320 0.249 0.000 0.203 68 K C 0.060 176.614 176.600 -0.076 0.000 1.041 68 K CA 0.853 57.088 56.287 -0.085 0.000 0.969 68 K CB 0.363 32.788 32.500 -0.125 0.000 0.799 68 K HN 0.316 nan 8.250 nan 0.000 0.456 69 T N 0.509 115.007 114.554 -0.094 0.000 2.779 69 T HA 0.473 4.973 4.350 0.249 0.000 0.280 69 T C -0.530 174.232 174.700 0.105 0.000 0.987 69 T CA -0.789 61.306 62.100 -0.008 0.000 0.966 69 T CB 1.628 70.516 68.868 0.033 0.000 0.933 69 T HN 0.301 nan 8.240 nan 0.000 0.442 70 G N 2.238 111.098 108.800 0.099 0.000 2.372 70 G HA2 0.618 4.728 3.960 0.249 0.000 0.323 70 G HA3 0.618 4.728 3.960 0.249 0.000 0.323 70 G C -0.820 174.200 174.900 0.201 0.000 1.152 70 G CA -0.560 44.687 45.100 0.244 0.000 0.906 70 G HN 0.608 nan 8.290 nan 0.000 0.460 71 I N 2.491 123.264 120.570 0.339 0.000 2.359 71 I HA 0.209 4.528 4.170 0.249 0.000 0.284 71 I C -0.321 176.027 176.117 0.385 0.000 1.018 71 I CA -0.695 60.787 61.300 0.304 0.000 1.173 71 I CB 1.732 39.900 38.000 0.281 0.000 1.326 71 I HN 0.274 nan 8.210 nan 0.000 0.462 72 L N 7.769 129.189 121.223 0.327 0.000 2.295 72 L HA 0.473 4.962 4.340 0.249 0.000 0.288 72 L C -0.230 176.818 176.870 0.297 0.000 1.079 72 L CA 0.050 55.083 54.840 0.322 0.000 0.830 72 L CB 0.218 42.459 42.059 0.303 0.000 1.200 72 L HN 0.494 nan 8.230 nan 0.000 0.438 73 M N 6.548 126.288 119.600 0.234 0.000 2.146 73 M HA 0.306 4.935 4.480 0.249 0.000 0.352 73 M C -0.814 175.555 176.300 0.115 0.000 1.343 73 M CA 0.117 55.492 55.300 0.126 0.000 1.115 73 M CB 0.514 33.149 32.600 0.058 0.000 1.657 73 M HN 0.443 nan 8.290 nan 0.000 0.471 74 L N 4.013 125.313 121.223 0.129 0.000 2.307 74 L HA 0.600 5.090 4.340 0.249 0.000 0.284 74 L C 0.044 176.958 176.870 0.073 0.000 1.023 74 L CA -0.449 54.481 54.840 0.150 0.000 0.810 74 L CB 1.109 43.289 42.059 0.201 0.000 1.231 74 L HN 0.690 nan 8.230 nan 0.000 0.423 75 N N 1.426 120.212 118.700 0.143 0.000 3.020 75 N HA 0.308 5.197 4.740 0.249 0.000 0.248 75 N C 0.073 175.647 175.510 0.106 0.000 1.480 75 N CA -0.636 52.368 53.050 -0.077 0.000 0.874 75 N CB 1.700 40.191 38.487 0.007 0.000 1.433 75 N HN 0.637 nan 8.380 nan 0.000 0.530 76 M N 0.741 120.357 119.600 0.025 0.000 2.156 76 M HA 0.161 4.791 4.480 0.249 0.000 0.264 76 M C 0.713 176.928 176.300 -0.141 0.000 1.067 76 M CA 2.010 57.335 55.300 0.042 0.000 1.131 76 M CB -0.439 32.284 32.600 0.205 0.000 1.368 76 M HN 0.790 nan 8.290 nan 0.000 0.416 77 G N -0.719 107.726 108.800 -0.591 0.000 2.781 77 G HA2 0.128 4.237 3.960 0.249 0.000 0.683 77 G HA3 0.128 4.237 3.960 0.249 0.000 0.683 77 G C -0.392 174.176 174.900 -0.553 0.000 1.390 77 G CA -0.571 43.741 45.100 -1.313 0.000 0.850 77 G HN 0.909 nan 8.290 nan 0.000 0.557 78 G N -0.714 107.701 108.800 -0.643 0.000 2.698 78 G HA2 0.803 4.913 3.960 0.249 0.000 0.293 78 G HA3 0.803 4.913 3.960 0.249 0.000 0.293 78 G C -3.244 171.223 174.900 -0.721 0.000 1.437 78 G CA -0.526 44.077 45.100 -0.830 0.000 0.852 78 G HN 0.658 nan 8.290 nan 0.000 0.499 79 P HA 0.067 nan 4.420 nan 0.000 0.258 79 P C 0.557 177.550 177.300 -0.512 0.000 1.172 79 P CA 0.421 63.119 63.100 -0.669 0.000 0.762 79 P CB 0.733 31.911 31.700 -0.869 0.000 0.764 80 E N 0.873 120.914 120.200 -0.264 0.000 2.122 80 E HA -0.027 4.473 4.350 0.249 0.000 0.190 80 E C 0.761 177.268 176.600 -0.155 0.000 0.977 80 E CA 0.971 57.273 56.400 -0.162 0.000 0.820 80 E CB 0.027 29.690 29.700 -0.062 0.000 0.770 80 E HN 0.557 nan 8.360 nan 0.000 0.462 81 T N -2.823 111.639 114.554 -0.154 0.000 2.907 81 T HA 0.367 4.866 4.350 0.249 0.000 0.290 81 T C 0.953 175.571 174.700 -0.136 0.000 1.066 81 T CA -0.796 61.239 62.100 -0.108 0.000 1.012 81 T CB 1.307 70.144 68.868 -0.052 0.000 1.184 81 T HN -0.087 nan 8.240 nan 0.000 0.522 82 L N 0.631 121.808 121.223 -0.077 0.000 2.265 82 L HA 0.105 4.595 4.340 0.249 0.000 0.215 82 L C 2.752 179.604 176.870 -0.029 0.000 1.117 82 L CA 1.486 56.296 54.840 -0.050 0.000 0.782 82 L CB -0.838 41.218 42.059 -0.005 0.000 0.914 82 L HN 1.014 nan 8.230 nan 0.000 0.441 83 G N -0.777 108.010 108.800 -0.022 0.000 2.598 83 G HA2 -0.163 3.946 3.960 0.249 0.000 0.215 83 G HA3 -0.163 3.946 3.960 0.249 0.000 0.215 83 G C 0.974 175.890 174.900 0.027 0.000 1.131 83 G CA 0.318 45.421 45.100 0.006 0.000 0.785 83 G HN 0.339 nan 8.290 nan 0.000 0.539 84 D N 0.048 120.444 120.400 -0.007 0.000 2.349 84 D HA 0.068 4.858 4.640 0.249 0.000 0.214 84 D C 2.413 178.740 176.300 0.045 0.000 1.063 84 D CA -0.076 53.938 54.000 0.023 0.000 0.847 84 D CB 0.686 41.471 40.800 -0.025 0.000 0.933 84 D HN 0.166 nan 8.370 nan 0.000 0.513 85 V N 1.152 121.077 119.914 0.019 0.000 2.261 85 V HA -0.270 4.000 4.120 0.249 0.000 0.246 85 V C 2.456 178.669 176.094 0.198 0.000 1.047 85 V CA 1.635 63.987 62.300 0.086 0.000 1.015 85 V CB -0.581 31.286 31.823 0.073 0.000 0.642 85 V HN 0.404 nan 8.190 nan 0.000 0.446 86 H N 0.229 119.350 119.070 0.085 0.000 2.267 86 H HA -0.229 4.477 4.556 0.250 0.000 0.297 86 H C 2.229 177.613 175.328 0.092 0.000 1.080 86 H CA 2.584 58.676 56.048 0.073 0.000 1.278 86 H CB -0.223 29.562 29.762 0.038 0.000 1.365 86 H HN 0.444 nan 8.280 nan 0.000 0.489 87 D N -0.341 120.159 120.400 0.168 0.000 2.149 87 D HA -0.155 4.634 4.640 0.249 0.000 0.198 87 D C 2.034 178.377 176.300 0.072 0.000 0.990 87 D CA 1.153 55.221 54.000 0.113 0.000 0.839 87 D CB -0.488 40.427 40.800 0.192 0.000 0.948 87 D HN 0.321 nan 8.370 nan 0.000 0.460 88 F N 0.838 120.775 119.950 -0.021 0.000 2.075 88 F HA -0.111 4.564 4.527 0.247 0.000 0.297 88 F C 1.815 177.570 175.800 -0.074 0.000 1.113 88 F CA 1.268 59.250 58.000 -0.031 0.000 1.218 88 F CB -0.362 38.615 39.000 -0.039 0.000 0.984 88 F HN -0.073 nan 8.300 nan 0.000 0.472 89 L N -0.287 120.869 121.223 -0.112 0.000 2.083 89 L HA -0.195 4.294 4.340 0.249 0.000 0.209 89 L C 2.422 179.208 176.870 -0.139 0.000 1.083 89 L CA 0.765 55.515 54.840 -0.151 0.000 0.752 89 L CB -0.804 41.288 42.059 0.056 0.000 0.899 89 L HN 0.312 nan 8.230 nan 0.000 0.433 90 L N 0.130 121.221 121.223 -0.219 0.000 2.017 90 L HA -0.179 4.310 4.340 0.249 0.000 0.208 90 L C 2.722 179.505 176.870 -0.146 0.000 1.073 90 L CA 1.725 56.461 54.840 -0.173 0.000 0.745 90 L CB -0.553 41.390 42.059 -0.193 0.000 0.894 90 L HN 0.091 nan 8.230 nan 0.000 0.432 91 R N -0.723 119.666 120.500 -0.184 0.000 2.073 91 R HA -0.178 4.312 4.340 0.249 0.000 0.234 91 R C 2.327 178.365 176.300 -0.436 0.000 1.134 91 R CA 1.782 57.788 56.100 -0.157 0.000 0.952 91 R CB -0.853 29.444 30.300 -0.005 0.000 0.850 91 R HN 0.407 nan 8.270 nan 0.000 0.433 92 L N 0.206 120.853 121.223 -0.960 0.000 1.990 92 L HA -0.210 4.280 4.340 0.249 0.000 0.213 92 L C 1.888 178.241 176.870 -0.862 0.000 1.072 92 L CA 1.699 55.597 54.840 -1.569 0.000 0.755 92 L CB -0.234 40.858 42.059 -1.612 0.000 0.889 92 L HN 0.072 nan 8.230 nan 0.000 0.432 93 F N -0.685 118.996 119.950 -0.449 0.000 2.604 93 F HA -0.096 4.582 4.527 0.251 0.000 0.298 93 F C 2.017 177.719 175.800 -0.163 0.000 1.131 93 F CA 0.699 58.553 58.000 -0.243 0.000 1.457 93 F CB -0.175 38.721 39.000 -0.172 0.000 1.095 93 F HN 0.068 nan 8.300 nan 0.000 0.574 94 L N -0.926 120.271 121.223 -0.043 0.000 2.341 94 L HA -0.051 4.438 4.340 0.249 0.000 0.214 94 L C 0.564 177.423 176.870 -0.018 0.000 1.115 94 L CA 0.255 55.090 54.840 -0.008 0.000 0.820 94 L CB -0.269 41.788 42.059 -0.004 0.000 0.944 94 L HN -0.128 nan 8.230 nan 0.000 0.452 95 D N 0.804 121.168 120.400 -0.059 0.000 2.346 95 D HA -0.073 4.717 4.640 0.249 0.000 0.267 95 D C 1.329 177.617 176.300 -0.020 0.000 1.320 95 D CA 0.287 54.289 54.000 0.004 0.000 0.951 95 D CB 0.675 41.545 40.800 0.116 0.000 1.079 95 D HN -0.001 nan 8.370 nan 0.000 0.509 96 R N 2.911 123.409 120.500 -0.003 0.000 2.193 96 R HA -0.120 4.370 4.340 0.249 0.000 0.229 96 R C 0.456 176.739 176.300 -0.028 0.000 1.110 96 R CA 0.997 57.090 56.100 -0.013 0.000 0.988 96 R CB 0.298 30.598 30.300 0.000 0.000 0.871 96 R HN 0.366 nan 8.270 nan 0.000 0.458 97 D N 0.348 120.736 120.400 -0.020 0.000 2.277 97 D HA -0.112 4.678 4.640 0.249 0.000 0.208 97 D C 1.667 177.918 176.300 -0.080 0.000 0.962 97 D CA 0.462 54.438 54.000 -0.041 0.000 0.865 97 D CB 0.090 40.875 40.800 -0.025 0.000 0.939 97 D HN 0.203 nan 8.370 nan 0.000 0.510 98 L N 0.088 121.268 121.223 -0.071 0.000 2.007 98 L HA 0.068 4.557 4.340 0.249 0.000 0.205 98 L C 0.470 177.248 176.870 -0.153 0.000 1.073 98 L CA 1.316 56.085 54.840 -0.117 0.000 0.744 98 L CB -0.036 41.959 42.059 -0.106 0.000 0.898 98 L HN 0.018 nan 8.230 nan 0.000 0.435 99 M N -2.781 116.744 119.600 -0.125 0.000 2.373 99 M HA 0.407 5.037 4.480 0.249 0.000 0.290 99 M C -0.642 175.620 176.300 -0.064 0.000 1.143 99 M CA -0.478 54.752 55.300 -0.118 0.000 0.949 99 M CB 1.076 33.602 32.600 -0.124 0.000 1.756 99 M HN -0.289 nan 8.290 nan 0.000 0.494 100 T N 3.298 117.818 114.554 -0.057 0.000 2.884 100 T HA 0.695 5.195 4.350 0.249 0.000 0.298 100 T C -0.989 173.713 174.700 0.003 0.000 0.998 100 T CA -0.155 61.930 62.100 -0.025 0.000 1.124 100 T CB 0.573 69.422 68.868 -0.032 0.000 0.931 100 T HN 0.566 nan 8.240 nan 0.000 0.531 101 L N 5.082 126.318 121.223 0.023 0.000 2.445 101 L HA 0.496 4.985 4.340 0.249 0.000 0.262 101 L C -2.499 174.393 176.870 0.036 0.000 0.974 101 L CA -2.332 52.536 54.840 0.046 0.000 0.822 101 L CB 2.116 44.227 42.059 0.086 0.000 1.339 101 L HN 0.364 nan 8.230 nan 0.000 0.409 102 P HA 0.238 nan 4.420 nan 0.000 0.263 102 P C 0.116 177.429 177.300 0.021 0.000 1.195 102 P CA 0.136 63.248 63.100 0.021 0.000 0.762 102 P CB 0.076 31.786 31.700 0.017 0.000 0.799 103 I N -0.563 120.015 120.570 0.014 0.000 6.313 103 I HA -0.389 3.930 4.170 0.249 0.000 0.126 103 I C 0.899 177.031 176.117 0.025 0.000 1.598 103 I CA 0.526 61.834 61.300 0.013 0.000 2.457 103 I CB -1.600 36.400 38.000 0.001 0.000 3.027 103 I HN 0.484 nan 8.210 nan 0.000 0.280 104 Q N 1.548 121.368 119.800 0.033 0.000 2.133 104 Q HA -0.255 4.234 4.340 0.249 0.000 0.208 104 Q C 1.620 177.647 176.000 0.045 0.000 0.991 104 Q CA 2.644 58.475 55.803 0.047 0.000 0.867 104 Q CB -0.194 28.569 28.738 0.042 0.000 0.911 104 Q HN 0.851 nan 8.270 nan 0.000 0.417 105 N N 0.435 119.154 118.700 0.033 0.000 2.137 105 N HA -0.155 4.734 4.740 0.249 0.000 0.190 105 N C 1.374 176.905 175.510 0.036 0.000 1.017 105 N CA 1.426 54.495 53.050 0.032 0.000 0.859 105 N CB 0.001 38.503 38.487 0.025 0.000 1.002 105 N HN 0.198 nan 8.380 nan 0.000 0.428 106 K N -0.434 119.985 120.400 0.032 0.000 2.214 106 K HA 0.220 4.690 4.320 0.249 0.000 0.201 106 K C 1.803 178.436 176.600 0.054 0.000 1.049 106 K CA 0.133 56.439 56.287 0.032 0.000 0.978 106 K CB 0.087 32.591 32.500 0.006 0.000 0.842 106 K HN 0.033 nan 8.250 nan 0.000 0.474 107 L N 0.906 122.162 121.223 0.054 0.000 2.056 107 L HA -0.176 4.313 4.340 0.249 0.000 0.207 107 L C 2.472 179.413 176.870 0.117 0.000 1.078 107 L CA 1.108 56.007 54.840 0.098 0.000 0.749 107 L CB -0.499 41.609 42.059 0.082 0.000 0.901 107 L HN 0.226 nan 8.230 nan 0.000 0.433 108 A N 0.802 123.668 122.820 0.076 0.000 1.859 108 A HA -0.221 4.249 4.320 0.249 0.000 0.218 108 A C -0.059 177.514 177.584 -0.019 0.000 1.209 108 A CA 2.280 54.343 52.037 0.044 0.000 0.639 108 A CB -2.069 16.976 19.000 0.075 0.000 0.835 108 A HN 0.276 nan 8.150 nan 0.000 0.450 109 P HA -0.199 nan 4.420 nan 0.000 0.216 109 P C 1.489 178.814 177.300 0.041 0.000 1.154 109 P CA 1.484 64.601 63.100 0.028 0.000 0.865 109 P CB -0.177 31.569 31.700 0.077 0.000 0.789 110 F N 0.153 120.069 119.950 -0.057 0.000 2.069 110 F HA -0.196 4.480 4.527 0.248 0.000 0.298 110 F C 2.023 177.749 175.800 -0.123 0.000 1.113 110 F CA 1.527 59.489 58.000 -0.063 0.000 1.214 110 F CB -0.952 38.014 39.000 -0.056 0.000 0.978 110 F HN -0.219 nan 8.300 nan 0.000 0.474 111 I N 0.355 120.736 120.570 -0.314 0.000 2.226 111 I HA -0.316 4.004 4.170 0.249 0.000 0.245 111 I C 2.717 178.478 176.117 -0.594 0.000 1.100 111 I CA 1.200 62.148 61.300 -0.587 0.000 1.374 111 I CB -1.055 36.501 38.000 -0.740 0.000 1.057 111 I HN 0.279 nan 8.210 nan 0.000 0.413 112 A N 0.659 123.209 122.820 -0.450 0.000 1.883 112 A HA -0.279 4.190 4.320 0.249 0.000 0.217 112 A C 2.282 179.760 177.584 -0.176 0.000 1.186 112 A CA 2.045 53.880 52.037 -0.335 0.000 0.624 112 A CB -0.454 18.319 19.000 -0.380 0.000 0.822 112 A HN 0.213 nan 8.150 nan 0.000 0.444 113 K N -0.145 120.197 120.400 -0.097 0.000 2.001 113 K HA -0.039 4.430 4.320 0.249 0.000 0.208 113 K C 2.177 178.707 176.600 -0.115 0.000 1.048 113 K CA 1.323 57.622 56.287 0.020 0.000 0.932 113 K CB -0.268 32.242 32.500 0.018 0.000 0.715 113 K HN 0.376 nan 8.250 nan 0.000 0.437 114 R N -0.060 120.260 120.500 -0.299 0.000 2.127 114 R HA -0.106 4.384 4.340 0.249 0.000 0.238 114 R C 2.438 178.620 176.300 -0.197 0.000 1.134 114 R CA 1.347 57.268 56.100 -0.299 0.000 0.975 114 R CB -0.315 29.678 30.300 -0.511 0.000 0.865 114 R HN 0.241 nan 8.270 nan 0.000 0.447 115 R N 0.291 120.669 120.500 -0.203 0.000 2.127 115 R HA -0.024 4.466 4.340 0.249 0.000 0.217 115 R C 1.827 178.107 176.300 -0.033 0.000 1.074 115 R CA 1.131 57.158 56.100 -0.121 0.000 0.991 115 R CB -0.015 30.190 30.300 -0.158 0.000 0.895 115 R HN 0.049 nan 8.270 nan 0.000 0.450 116 T N 1.671 116.225 114.554 -0.001 0.000 2.620 116 T HA -0.163 4.337 4.350 0.249 0.000 0.267 116 T C -1.186 173.538 174.700 0.040 0.000 1.044 116 T CA 1.992 64.130 62.100 0.064 0.000 1.161 116 T CB -1.021 67.926 68.868 0.131 0.000 0.862 116 T HN 0.290 nan 8.240 nan 0.000 0.438 117 P HA -0.180 nan 4.420 nan 0.000 0.214 117 P C 1.599 178.891 177.300 -0.013 0.000 1.169 117 P CA 1.633 64.731 63.100 -0.004 0.000 0.908 117 P CB -0.147 31.541 31.700 -0.019 0.000 0.791 118 K N -0.807 119.578 120.400 -0.025 0.000 2.148 118 K HA -0.085 4.384 4.320 0.249 0.000 0.204 118 K C 1.815 178.372 176.600 -0.072 0.000 1.050 118 K CA 1.481 57.739 56.287 -0.047 0.000 0.942 118 K CB -0.829 31.644 32.500 -0.044 0.000 0.724 118 K HN 0.018 nan 8.250 nan 0.000 0.446 119 I N 2.432 122.990 120.570 -0.020 0.000 2.252 119 I HA -0.181 4.139 4.170 0.249 0.000 0.245 119 I C 2.473 178.628 176.117 0.063 0.000 1.102 119 I CA 1.348 62.651 61.300 0.006 0.000 1.385 119 I CB -1.304 36.774 38.000 0.130 0.000 1.064 119 I HN 0.327 nan 8.210 nan 0.000 0.414 120 Q N 0.303 120.149 119.800 0.077 0.000 2.096 120 Q HA -0.269 4.221 4.340 0.249 0.000 0.204 120 Q C 2.126 178.139 176.000 0.022 0.000 0.982 120 Q CA 1.809 57.664 55.803 0.087 0.000 0.850 120 Q CB -0.155 28.610 28.738 0.045 0.000 0.901 120 Q HN 0.400 nan 8.270 nan 0.000 0.422 121 E N 0.992 121.165 120.200 -0.046 0.000 2.153 121 E HA -0.192 4.308 4.350 0.249 0.000 0.194 121 E C 1.802 178.280 176.600 -0.204 0.000 0.988 121 E CA 1.335 57.682 56.400 -0.088 0.000 0.811 121 E CB 0.073 29.723 29.700 -0.084 0.000 0.746 121 E HN 0.320 nan 8.360 nan 0.000 0.466 122 Q N -1.173 118.405 119.800 -0.370 0.000 2.079 122 Q HA -0.159 4.331 4.340 0.249 0.000 0.200 122 Q C 1.843 177.499 176.000 -0.573 0.000 0.974 122 Q CA 1.473 56.793 55.803 -0.806 0.000 0.840 122 Q CB -0.218 27.886 28.738 -1.057 0.000 0.898 122 Q HN 0.461 nan 8.270 nan 0.000 0.430 123 Y N 0.279 120.440 120.300 -0.231 0.000 2.293 123 Y HA -0.177 4.523 4.550 0.249 0.000 0.291 123 Y C 2.522 178.370 175.900 -0.088 0.000 1.137 123 Y CA 1.074 59.093 58.100 -0.134 0.000 1.202 123 Y CB 0.050 38.444 38.460 -0.109 0.000 0.990 123 Y HN 0.026 nan 8.280 nan 0.000 0.537 124 R N 0.306 120.824 120.500 0.031 0.000 2.092 124 R HA -0.124 4.366 4.340 0.249 0.000 0.231 124 R C 2.081 178.388 176.300 0.011 0.000 1.119 124 R CA 0.888 57.001 56.100 0.022 0.000 0.970 124 R CB 0.046 30.349 30.300 0.005 0.000 0.864 124 R HN 0.105 nan 8.270 nan 0.000 0.440 125 R N 0.856 121.345 120.500 -0.019 0.000 2.193 125 R HA -0.111 4.378 4.340 0.249 0.000 0.229 125 R C 1.797 178.138 176.300 0.069 0.000 1.110 125 R CA 1.182 57.309 56.100 0.045 0.000 0.988 125 R CB -0.372 30.006 30.300 0.129 0.000 0.871 125 R HN 0.512 nan 8.270 nan 0.000 0.458 126 I N -4.610 115.987 120.570 0.046 0.000 3.856 126 I HA 0.457 4.776 4.170 0.249 0.000 0.330 126 I C 0.712 176.867 176.117 0.064 0.000 1.546 126 I CA 0.293 61.629 61.300 0.060 0.000 1.132 126 I CB 0.942 38.976 38.000 0.057 0.000 1.157 126 I HN 0.099 nan 8.210 nan 0.000 0.440 127 G N 1.134 109.967 108.800 0.054 0.000 2.428 127 G HA2 -0.057 4.053 3.960 0.249 0.000 0.199 127 G HA3 -0.057 4.053 3.960 0.249 0.000 0.199 127 G C 0.953 175.881 174.900 0.046 0.000 1.005 127 G CA -0.357 44.772 45.100 0.048 0.000 0.671 127 G HN 1.327 nan 8.290 nan 0.000 0.485 128 G N -0.840 108.004 108.800 0.072 0.000 2.164 128 G HA2 0.554 4.664 3.960 0.249 0.000 0.154 128 G HA3 0.554 4.664 3.960 0.249 0.000 0.154 128 G C 1.237 176.163 174.900 0.044 0.000 1.014 128 G CA 0.856 45.989 45.100 0.055 0.000 0.683 128 G HN 2.623 nan 8.290 nan 0.000 0.500 129 G N -1.310 107.560 108.800 0.117 0.000 2.320 129 G HA2 0.587 4.696 3.960 0.249 0.000 0.297 129 G HA3 0.587 4.696 3.960 0.249 0.000 0.297 129 G C -0.520 174.459 174.900 0.132 0.000 1.344 129 G CA 0.523 45.620 45.100 -0.004 0.000 0.851 129 G HN 1.665 nan 8.290 nan 0.000 0.567 130 S N -0.376 115.306 115.700 -0.029 0.000 2.562 130 S HA 0.643 5.262 4.470 0.249 0.000 0.275 130 S C -1.440 173.199 174.600 0.066 0.000 1.281 130 S CA -0.961 57.310 58.200 0.118 0.000 1.045 130 S CB 1.550 64.779 63.200 0.048 0.000 0.962 130 S HN 0.295 nan 8.310 nan 0.000 0.503 131 P HA 0.208 nan 4.420 nan 0.000 0.249 131 P C 1.331 178.737 177.300 0.177 0.000 1.229 131 P CA -0.127 63.032 63.100 0.099 0.000 0.788 131 P CB 0.019 31.841 31.700 0.202 0.000 1.072 132 I N 0.413 121.109 120.570 0.211 0.000 2.143 132 I HA -0.373 3.947 4.170 0.249 0.000 0.245 132 I C 2.219 178.529 176.117 0.323 0.000 1.068 132 I CA 1.781 63.229 61.300 0.246 0.000 1.326 132 I CB 0.054 38.057 38.000 0.004 0.000 1.028 132 I HN -0.080 nan 8.210 nan 0.000 0.412 133 K N 0.890 121.466 120.400 0.293 0.000 2.002 133 K HA -0.202 4.267 4.320 0.249 0.000 0.209 133 K C 2.079 178.775 176.600 0.159 0.000 1.048 133 K CA 2.024 58.532 56.287 0.368 0.000 0.930 133 K CB -0.210 32.475 32.500 0.308 0.000 0.714 133 K HN 0.390 nan 8.250 nan 0.000 0.438 134 I N -0.399 120.173 120.570 0.004 0.000 2.208 134 I HA -0.291 4.029 4.170 0.249 0.000 0.245 134 I C 2.011 178.025 176.117 -0.172 0.000 1.097 134 I CA 1.535 62.736 61.300 -0.166 0.000 1.363 134 I CB -0.346 37.426 38.000 -0.379 0.000 1.051 134 I HN 0.372 nan 8.210 nan 0.000 0.413 135 W N 0.707 122.049 121.300 0.070 0.000 2.381 135 W HA -0.163 4.649 4.660 0.252 0.000 0.301 135 W C 2.773 179.328 176.519 0.059 0.000 1.205 135 W CA 1.028 58.406 57.345 0.055 0.000 1.285 135 W CB -0.643 28.846 29.460 0.049 0.000 1.133 135 W HN -0.034 nan 8.180 nan 0.000 0.521 136 T N -0.372 114.368 114.554 0.310 0.000 2.788 136 T HA -0.192 4.308 4.350 0.249 0.000 0.268 136 T C 1.808 176.501 174.700 -0.011 0.000 1.044 136 T CA 1.765 63.977 62.100 0.186 0.000 1.139 136 T CB -0.479 68.530 68.868 0.236 0.000 0.867 136 T HN 0.014 nan 8.240 nan 0.000 0.454 137 S N 1.196 116.893 115.700 -0.005 0.000 2.343 137 S HA -0.073 4.546 4.470 0.249 0.000 0.219 137 S C 2.076 176.564 174.600 -0.187 0.000 1.033 137 S CA 1.020 59.155 58.200 -0.109 0.000 1.014 137 S CB -0.212 63.019 63.200 0.050 0.000 0.915 137 S HN 0.501 nan 8.310 nan 0.000 0.435 138 K N 1.080 121.458 120.400 -0.036 0.000 2.074 138 K HA -0.204 4.265 4.320 0.249 0.000 0.209 138 K C 2.442 179.037 176.600 -0.009 0.000 1.048 138 K CA 1.571 57.862 56.287 0.008 0.000 0.926 138 K CB -0.261 32.304 32.500 0.109 0.000 0.713 138 K HN 0.463 nan 8.250 nan 0.000 0.444 139 Q N -0.408 119.408 119.800 0.026 0.000 2.050 139 Q HA -0.116 4.373 4.340 0.249 0.000 0.202 139 Q C 2.380 178.272 176.000 -0.181 0.000 0.980 139 Q CA 1.476 57.291 55.803 0.020 0.000 0.840 139 Q CB -0.320 28.517 28.738 0.166 0.000 0.898 139 Q HN 0.475 nan 8.270 nan 0.000 0.424 140 G N 1.463 110.005 108.800 -0.430 0.000 2.421 140 G HA2 -0.283 3.826 3.960 0.249 0.000 0.216 140 G HA3 -0.283 3.826 3.960 0.249 0.000 0.216 140 G C 1.127 175.753 174.900 -0.458 0.000 1.171 140 G CA 0.918 45.605 45.100 -0.688 0.000 0.775 140 G HN 0.356 nan 8.290 nan 0.000 0.543 141 E N 0.323 120.274 120.200 -0.414 0.000 2.085 141 E HA -0.090 4.410 4.350 0.249 0.000 0.194 141 E C 2.764 179.347 176.600 -0.027 0.000 0.994 141 E CA 0.763 57.141 56.400 -0.037 0.000 0.801 141 E CB -0.440 29.277 29.700 0.029 0.000 0.743 141 E HN 0.400 nan 8.360 nan 0.000 0.453 142 G N 1.608 110.373 108.800 -0.058 0.000 2.422 142 G HA2 -0.278 3.832 3.960 0.249 0.000 0.218 142 G HA3 -0.278 3.832 3.960 0.249 0.000 0.218 142 G C 1.540 176.405 174.900 -0.058 0.000 1.146 142 G CA 0.836 45.914 45.100 -0.035 0.000 0.769 142 G HN 0.127 nan 8.290 nan 0.000 0.547 143 M N 0.309 119.853 119.600 -0.094 0.000 2.065 143 M HA -0.104 4.526 4.480 0.249 0.000 0.259 143 M C 2.584 178.834 176.300 -0.083 0.000 1.071 143 M CA 1.640 56.875 55.300 -0.108 0.000 1.109 143 M CB -0.327 32.203 32.600 -0.118 0.000 1.313 143 M HN 0.089 nan 8.290 nan 0.000 0.408 144 V N 1.239 121.141 119.914 -0.020 0.000 2.250 144 V HA -0.380 3.889 4.120 0.249 0.000 0.250 144 V C 2.337 178.433 176.094 0.004 0.000 1.060 144 V CA 2.342 64.659 62.300 0.028 0.000 1.030 144 V CB -0.907 30.995 31.823 0.131 0.000 0.643 144 V HN 0.523 nan 8.190 nan 0.000 0.445 145 K N -0.530 119.873 120.400 0.005 0.000 2.034 145 K HA -0.228 4.242 4.320 0.249 0.000 0.214 145 K C 2.049 178.632 176.600 -0.027 0.000 1.051 145 K CA 1.866 58.153 56.287 0.000 0.000 0.931 145 K CB -0.416 32.084 32.500 -0.001 0.000 0.715 145 K HN 0.395 nan 8.250 nan 0.000 0.446 146 L N 0.765 121.952 121.223 -0.059 0.000 2.141 146 L HA -0.154 4.335 4.340 0.249 0.000 0.209 146 L C 2.363 179.143 176.870 -0.150 0.000 1.094 146 L CA 0.733 55.521 54.840 -0.086 0.000 0.763 146 L CB -0.366 41.640 42.059 -0.087 0.000 0.908 146 L HN 0.196 nan 8.230 nan 0.000 0.437 147 L N -0.370 120.719 121.223 -0.224 0.000 2.027 147 L HA -0.202 4.287 4.340 0.249 0.000 0.206 147 L C 1.602 178.331 176.870 -0.235 0.000 1.074 147 L CA 1.014 55.575 54.840 -0.466 0.000 0.745 147 L CB -0.525 40.980 42.059 -0.923 0.000 0.898 147 L HN 0.219 nan 8.230 nan 0.000 0.433 148 D N -0.300 120.116 120.400 0.027 0.000 2.400 148 D HA -0.108 4.681 4.640 0.249 0.000 0.242 148 D C 1.591 177.919 176.300 0.046 0.000 1.077 148 D CA 0.605 54.704 54.000 0.165 0.000 0.943 148 D CB 0.185 41.062 40.800 0.128 0.000 0.882 148 D HN 0.383 nan 8.370 nan 0.000 0.529 149 E N -1.089 119.096 120.200 -0.025 0.000 2.905 149 E HA 0.142 4.641 4.350 0.249 0.000 0.197 149 E C 2.306 178.853 176.600 -0.088 0.000 1.016 149 E CA -0.165 56.211 56.400 -0.040 0.000 1.307 149 E CB -0.328 29.350 29.700 -0.037 0.000 1.255 149 E HN 0.153 nan 8.360 nan 0.000 0.527 150 L N 1.063 122.176 121.223 -0.184 0.000 2.013 150 L HA -0.073 4.416 4.340 0.249 0.000 0.212 150 L C 1.529 178.145 176.870 -0.425 0.000 1.073 150 L CA 1.236 55.873 54.840 -0.339 0.000 0.753 150 L CB -0.224 41.473 42.059 -0.604 0.000 0.890 150 L HN -0.038 nan 8.230 nan 0.000 0.432 151 S N -0.920 114.569 115.700 -0.352 0.000 2.217 151 S HA 0.310 4.930 4.470 0.249 0.000 0.168 151 S C -1.752 172.875 174.600 0.045 0.000 1.526 151 S CA -1.438 56.684 58.200 -0.129 0.000 1.150 151 S CB 0.525 63.669 63.200 -0.094 0.000 1.158 151 S HN -0.098 nan 8.310 nan 0.000 0.473 152 P HA -0.076 nan 4.420 nan 0.000 0.221 152 P C 1.185 178.491 177.300 0.010 0.000 1.145 152 P CA 0.859 63.973 63.100 0.023 0.000 0.795 152 P CB 0.116 31.822 31.700 0.011 0.000 0.775 153 N N -0.962 117.750 118.700 0.020 0.000 2.142 153 N HA -0.076 4.814 4.740 0.249 0.000 0.186 153 N C 1.097 176.595 175.510 -0.020 0.000 1.023 153 N CA 1.742 54.796 53.050 0.006 0.000 0.852 153 N CB -1.011 37.490 38.487 0.024 0.000 0.998 153 N HN 0.254 nan 8.380 nan 0.000 0.424 154 T N 0.009 114.555 114.554 -0.012 0.000 3.565 154 T HA 0.512 5.011 4.350 0.249 0.000 0.248 154 T C 0.949 175.460 174.700 -0.314 0.000 1.033 154 T CA 0.245 62.289 62.100 -0.094 0.000 0.952 154 T CB -0.547 68.356 68.868 0.058 0.000 1.072 154 T HN 0.386 nan 8.240 nan 0.000 0.609 155 A N 2.168 124.871 122.820 -0.195 0.000 5.950 155 A HA -0.142 4.328 4.320 0.249 0.000 0.436 155 A C -2.074 175.312 177.584 -0.330 0.000 1.782 155 A CA -0.192 51.731 52.037 -0.189 0.000 1.282 155 A CB -2.048 16.873 19.000 -0.133 0.000 1.369 155 A HN 0.484 nan 8.150 nan 0.000 0.534 156 P HA 0.300 nan 4.420 nan 0.000 0.264 156 P C -0.625 176.503 177.300 -0.287 0.000 1.183 156 P CA 0.890 63.887 63.100 -0.173 0.000 0.763 156 P CB 0.152 31.802 31.700 -0.084 0.000 0.807 157 H N 0.920 119.990 119.070 -0.001 0.000 2.492 157 H HA 0.534 5.240 4.556 0.250 0.000 0.345 157 H C 0.117 175.450 175.328 0.008 0.000 1.136 157 H CA -0.613 55.446 56.048 0.019 0.000 1.202 157 H CB 1.489 31.264 29.762 0.023 0.000 1.524 157 H HN 0.206 nan 8.280 nan 0.000 0.506 158 K N 2.697 123.172 120.400 0.124 0.000 2.443 158 K HA 0.241 4.710 4.320 0.249 0.000 0.252 158 K C -1.315 175.241 176.600 -0.073 0.000 0.933 158 K CA -0.940 55.299 56.287 -0.080 0.000 0.792 158 K CB 1.116 33.478 32.500 -0.231 0.000 1.185 158 K HN 0.625 nan 8.250 nan 0.000 0.425 159 Y N 1.729 121.922 120.300 -0.179 0.000 2.320 159 Y HA 0.518 5.218 4.550 0.250 0.000 0.324 159 Y C -1.528 174.210 175.900 -0.270 0.000 1.190 159 Y CA -0.685 57.369 58.100 -0.076 0.000 1.215 159 Y CB 0.652 39.090 38.460 -0.037 0.000 1.221 159 Y HN 0.371 nan 8.280 nan 0.000 0.486 160 Y N 3.400 123.785 120.300 0.142 0.000 2.406 160 Y HA 0.500 5.199 4.550 0.248 0.000 0.340 160 Y C -0.634 175.313 175.900 0.078 0.000 0.975 160 Y CA -1.396 56.716 58.100 0.019 0.000 1.056 160 Y CB 1.701 40.160 38.460 -0.002 0.000 1.210 160 Y HN 0.586 nan 8.280 nan 0.000 0.448 161 I N 2.843 123.481 120.570 0.113 0.000 2.325 161 I HA 0.415 4.735 4.170 0.249 0.000 0.291 161 I C 0.539 176.559 176.117 -0.161 0.000 1.019 161 I CA -0.164 61.065 61.300 -0.118 0.000 1.302 161 I CB 0.966 38.745 38.000 -0.368 0.000 1.401 161 I HN 0.901 nan 8.210 nan 0.000 0.485 162 G N 7.285 116.021 108.800 -0.106 0.000 3.302 162 G HA2 0.440 4.549 3.960 0.249 0.000 0.338 162 G HA3 0.440 4.549 3.960 0.249 0.000 0.338 162 G C -0.549 174.406 174.900 0.092 0.000 1.405 162 G CA -0.321 44.775 45.100 -0.006 0.000 1.090 162 G HN 0.430 nan 8.290 nan 0.000 0.482 163 F N 0.841 120.805 119.950 0.024 0.000 2.412 163 F HA 0.267 4.943 4.527 0.249 0.000 0.348 163 F C 1.729 177.475 175.800 -0.090 0.000 1.102 163 F CA -1.189 56.804 58.000 -0.011 0.000 1.196 163 F CB 2.009 41.022 39.000 0.022 0.000 1.144 163 F HN 0.388 nan 8.300 nan 0.000 0.541 164 R N 1.986 122.476 120.500 -0.017 0.000 2.115 164 R HA -0.100 4.389 4.340 0.249 0.000 0.230 164 R C 0.261 176.220 176.300 -0.569 0.000 1.111 164 R CA 1.768 57.615 56.100 -0.422 0.000 0.976 164 R CB -0.198 29.613 30.300 -0.816 0.000 0.870 164 R HN 0.712 nan 8.270 nan 0.000 0.445 165 Y N -1.316 119.035 120.300 0.085 0.000 2.675 165 Y HA 0.290 4.988 4.550 0.247 0.000 0.248 165 Y C -0.684 175.267 175.900 0.085 0.000 1.161 165 Y CA -0.825 57.284 58.100 0.015 0.000 1.203 165 Y CB 1.266 39.624 38.460 -0.170 0.000 1.262 165 Y HN -0.160 nan 8.280 nan 0.000 0.544 166 V N -3.001 117.015 119.914 0.171 0.000 2.612 166 V HA 0.410 4.680 4.120 0.249 0.000 0.301 166 V C -0.528 175.615 176.094 0.083 0.000 1.059 166 V CA -1.141 61.217 62.300 0.097 0.000 0.886 166 V CB 0.772 32.692 31.823 0.161 0.000 1.007 166 V HN 0.152 nan 8.190 nan 0.000 0.426 167 H N 4.085 123.264 119.070 0.183 0.000 3.107 167 H HA 0.142 4.848 4.556 0.250 0.000 0.301 167 H C -2.280 173.137 175.328 0.149 0.000 0.981 167 H CA -1.040 55.089 56.048 0.134 0.000 1.443 167 H CB 0.411 30.230 29.762 0.095 0.000 1.479 167 H HN 0.527 nan 8.280 nan 0.000 0.564 168 P HA -0.029 nan 4.420 nan 0.000 0.248 168 P C 0.232 177.583 177.300 0.085 0.000 1.550 168 P CA 0.167 63.325 63.100 0.097 0.000 1.252 168 P CB -0.311 31.367 31.700 -0.036 0.000 1.869 169 L N 0.553 121.837 121.223 0.103 0.000 2.473 169 L HA 0.008 4.497 4.340 0.249 0.000 0.265 169 L C 2.038 178.924 176.870 0.027 0.000 1.243 169 L CA 0.250 55.129 54.840 0.065 0.000 0.822 169 L CB -0.190 41.903 42.059 0.056 0.000 1.101 169 L HN 0.195 nan 8.230 nan 0.000 0.507 170 T N -0.971 113.589 114.554 0.010 0.000 2.788 170 T HA -0.145 4.354 4.350 0.249 0.000 0.268 170 T C 1.545 176.186 174.700 -0.097 0.000 1.044 170 T CA 1.538 63.627 62.100 -0.019 0.000 1.139 170 T CB -0.154 68.704 68.868 -0.016 0.000 0.867 170 T HN 0.535 nan 8.240 nan 0.000 0.454 171 E N 1.272 121.423 120.200 -0.081 0.000 2.152 171 E HA -0.063 4.436 4.350 0.249 0.000 0.192 171 E C 2.287 178.778 176.600 -0.183 0.000 0.983 171 E CA 0.817 57.120 56.400 -0.162 0.000 0.818 171 E CB -0.170 29.563 29.700 0.054 0.000 0.758 171 E HN 0.612 nan 8.360 nan 0.000 0.467 172 E N 0.548 120.718 120.200 -0.051 0.000 2.152 172 E HA -0.071 4.429 4.350 0.249 0.000 0.192 172 E C 2.052 178.621 176.600 -0.052 0.000 0.983 172 E CA 0.852 57.241 56.400 -0.018 0.000 0.818 172 E CB -0.111 29.620 29.700 0.052 0.000 0.758 172 E HN 0.263 nan 8.360 nan 0.000 0.467 173 A N 1.711 124.496 122.820 -0.059 0.000 1.873 173 A HA -0.118 4.351 4.320 0.249 0.000 0.215 173 A C 2.229 179.730 177.584 -0.139 0.000 1.186 173 A CA 0.838 52.853 52.037 -0.036 0.000 0.616 173 A CB -0.543 18.464 19.000 0.012 0.000 0.823 173 A HN 0.091 nan 8.150 nan 0.000 0.442 174 I N -0.583 119.842 120.570 -0.240 0.000 2.127 174 I HA -0.284 4.036 4.170 0.249 0.000 0.241 174 I C 2.551 178.491 176.117 -0.294 0.000 1.075 174 I CA 1.760 62.876 61.300 -0.306 0.000 1.334 174 I CB -0.543 37.020 38.000 -0.729 0.000 1.040 174 I HN 0.434 nan 8.210 nan 0.000 0.405 175 E N 0.508 120.493 120.200 -0.359 0.000 2.086 175 E HA -0.335 4.164 4.350 0.249 0.000 0.200 175 E C 2.028 178.603 176.600 -0.041 0.000 1.012 175 E CA 1.987 58.316 56.400 -0.118 0.000 0.812 175 E CB -0.041 29.635 29.700 -0.041 0.000 0.743 175 E HN 0.404 nan 8.360 nan 0.000 0.453 176 E N 0.324 120.497 120.200 -0.045 0.000 2.072 176 E HA -0.178 4.321 4.350 0.249 0.000 0.191 176 E C 1.937 178.537 176.600 -0.000 0.000 0.985 176 E CA 1.348 57.758 56.400 0.017 0.000 0.801 176 E CB -0.062 29.686 29.700 0.081 0.000 0.750 176 E HN 0.225 nan 8.360 nan 0.000 0.452 177 M N -0.148 119.345 119.600 -0.177 0.000 2.132 177 M HA -0.088 4.541 4.480 0.249 0.000 0.263 177 M C 2.198 178.428 176.300 -0.117 0.000 1.065 177 M CA 1.571 56.665 55.300 -0.343 0.000 1.122 177 M CB -0.118 32.112 32.600 -0.617 0.000 1.365 177 M HN 0.031 nan 8.290 nan 0.000 0.411 178 E N 0.568 120.746 120.200 -0.035 0.000 2.110 178 E HA -0.143 4.356 4.350 0.249 0.000 0.193 178 E C 1.828 178.451 176.600 0.038 0.000 0.988 178 E CA 1.325 57.753 56.400 0.046 0.000 0.804 178 E CB 0.012 29.789 29.700 0.129 0.000 0.745 178 E HN 0.230 nan 8.360 nan 0.000 0.458 179 R N 0.080 120.599 120.500 0.033 0.000 2.316 179 R HA -0.038 4.452 4.340 0.249 0.000 0.202 179 R C 0.524 176.844 176.300 0.035 0.000 1.029 179 R CA 0.947 57.069 56.100 0.037 0.000 1.018 179 R CB 0.238 30.561 30.300 0.038 0.000 0.888 179 R HN 0.132 nan 8.270 nan 0.000 0.471 180 D N -1.179 119.242 120.400 0.036 0.000 2.369 180 D HA 0.104 4.894 4.640 0.249 0.000 0.211 180 D C 0.771 177.084 176.300 0.021 0.000 1.077 180 D CA 0.638 54.664 54.000 0.043 0.000 0.842 180 D CB 0.847 41.706 40.800 0.098 0.000 0.947 180 D HN 0.289 nan 8.370 nan 0.000 0.509 181 G N 1.781 110.587 108.800 0.010 0.000 2.249 181 G HA2 -0.306 3.804 3.960 0.249 0.000 0.273 181 G HA3 -0.306 3.804 3.960 0.249 0.000 0.273 181 G C 0.342 175.231 174.900 -0.018 0.000 1.036 181 G CA 0.009 45.108 45.100 -0.001 0.000 0.824 181 G HN 0.314 nan 8.290 nan 0.000 0.504 182 L N -0.253 120.950 121.223 -0.033 0.000 2.485 182 L HA 0.238 4.728 4.340 0.249 0.000 0.275 182 L C 1.810 178.631 176.870 -0.080 0.000 1.207 182 L CA 0.630 55.436 54.840 -0.057 0.000 0.855 182 L CB 0.488 42.491 42.059 -0.094 0.000 1.114 182 L HN 0.591 nan 8.230 nan 0.000 0.485 183 E N 1.066 121.219 120.200 -0.078 0.000 2.415 183 E HA 0.064 4.564 4.350 0.249 0.000 0.197 183 E C 0.290 176.825 176.600 -0.108 0.000 1.007 183 E CA -0.218 56.135 56.400 -0.079 0.000 0.890 183 E CB 0.493 30.159 29.700 -0.056 0.000 0.891 183 E HN 0.321 nan 8.360 nan 0.000 0.496 184 R N 1.367 121.791 120.500 -0.127 0.000 2.575 184 R HA 0.601 5.091 4.340 0.249 0.000 0.293 184 R C -1.919 174.239 176.300 -0.238 0.000 0.983 184 R CA -0.544 55.470 56.100 -0.144 0.000 0.887 184 R CB 2.009 32.275 30.300 -0.057 0.000 1.184 184 R HN 0.106 nan 8.270 nan 0.000 0.445 185 A N 5.564 128.136 122.820 -0.414 0.000 2.335 185 A HA 0.667 5.136 4.320 0.249 0.000 0.304 185 A C -1.005 176.388 177.584 -0.317 0.000 1.118 185 A CA -0.673 50.954 52.037 -0.683 0.000 0.757 185 A CB 0.673 18.602 19.000 -1.786 0.000 1.188 185 A HN 0.674 nan 8.150 nan 0.000 0.460 186 I N 2.626 123.176 120.570 -0.034 0.000 2.382 186 I HA 0.406 4.726 4.170 0.249 0.000 0.285 186 I C 0.665 176.999 176.117 0.361 0.000 1.007 186 I CA -0.464 60.965 61.300 0.215 0.000 1.142 186 I CB 1.889 39.970 38.000 0.134 0.000 1.289 186 I HN 0.730 nan 8.210 nan 0.000 0.453 187 A N 7.555 130.724 122.820 0.582 0.000 2.457 187 A HA 0.241 4.710 4.320 0.249 0.000 0.298 187 A C -0.492 177.326 177.584 0.389 0.000 1.288 187 A CA 0.112 52.477 52.037 0.547 0.000 0.956 187 A CB -0.342 19.010 19.000 0.586 0.000 1.135 187 A HN 0.744 nan 8.150 nan 0.000 0.535 188 F N 4.086 124.140 119.950 0.174 0.000 2.291 188 F HA 0.221 4.896 4.527 0.247 0.000 0.368 188 F C 0.905 176.823 175.800 0.197 0.000 1.085 188 F CA -0.717 57.346 58.000 0.104 0.000 1.165 188 F CB 0.559 39.569 39.000 0.017 0.000 1.429 188 F HN 0.544 nan 8.300 nan 0.000 0.503 189 T N 3.488 118.342 114.554 0.500 0.000 2.946 189 T HA -0.056 4.443 4.350 0.249 0.000 0.311 189 T C 0.886 175.767 174.700 0.302 0.000 1.063 189 T CA 0.038 62.369 62.100 0.385 0.000 1.139 189 T CB 0.827 69.981 68.868 0.478 0.000 0.994 189 T HN 0.646 nan 8.240 nan 0.000 0.547 190 Q N 3.229 123.094 119.800 0.107 0.000 2.246 190 Q HA 0.112 4.601 4.340 0.249 0.000 0.202 190 Q C -0.822 175.204 176.000 0.044 0.000 0.883 190 Q CA 0.260 56.127 55.803 0.105 0.000 0.952 190 Q CB 0.273 29.009 28.738 -0.004 0.000 1.078 190 Q HN 0.758 nan 8.270 nan 0.000 0.493 191 Y N 0.537 120.935 120.300 0.163 0.000 2.518 191 Y HA 0.199 4.900 4.550 0.251 0.000 0.344 191 Y C -1.420 174.378 175.900 -0.169 0.000 0.982 191 Y CA -2.172 55.957 58.100 0.048 0.000 1.234 191 Y CB 1.115 39.609 38.460 0.057 0.000 1.114 191 Y HN 0.045 nan 8.280 nan 0.000 0.515 192 P HA -0.177 nan 4.420 nan 0.000 0.216 192 P C -0.394 176.701 177.300 -0.342 0.000 1.150 192 P CA 1.494 64.009 63.100 -0.975 0.000 0.843 192 P CB 0.278 31.401 31.700 -0.962 0.000 0.787 193 Q N -1.755 118.006 119.800 -0.064 0.000 2.282 193 Q HA 0.341 4.831 4.340 0.249 0.000 0.260 193 Q C -0.858 175.295 176.000 0.254 0.000 0.964 193 Q CA -0.623 55.220 55.803 0.066 0.000 0.880 193 Q CB 0.591 29.295 28.738 -0.056 0.000 1.286 193 Q HN 0.128 nan 8.270 nan 0.000 0.445 194 Y N 1.138 121.523 120.300 0.141 0.000 2.359 194 Y HA 0.435 5.130 4.550 0.241 0.000 0.334 194 Y C -0.289 175.694 175.900 0.139 0.000 1.058 194 Y CA 0.179 58.353 58.100 0.124 0.000 1.244 194 Y CB 0.851 39.360 38.460 0.082 0.000 1.187 194 Y HN 0.619 nan 8.280 nan 0.000 0.510 195 S N 4.151 119.529 115.700 -0.536 0.000 2.548 195 S HA 0.283 4.903 4.470 0.249 0.000 0.286 195 S C 0.094 174.246 174.600 -0.747 0.000 1.098 195 S CA -0.867 57.073 58.200 -0.434 0.000 0.930 195 S CB 1.010 63.871 63.200 -0.564 0.000 1.070 195 S HN 0.956 nan 8.310 nan 0.000 0.480 196 C N 2.337 121.432 119.300 -0.341 0.000 2.472 196 C HA 0.096 4.706 4.460 0.249 0.000 0.278 196 C C 2.518 177.333 174.990 -0.291 0.000 1.447 196 C CA 0.645 59.518 59.018 -0.242 0.000 1.773 196 C CB -1.415 26.302 27.740 -0.038 0.000 1.793 196 C HN 0.871 nan 8.230 nan 0.000 0.544 197 S N 0.351 115.837 115.700 -0.357 0.000 2.470 197 S HA -0.075 4.544 4.470 0.249 0.000 0.225 197 S C 1.833 176.192 174.600 -0.402 0.000 1.006 197 S CA 1.617 59.616 58.200 -0.335 0.000 0.934 197 S CB -0.088 62.897 63.200 -0.358 0.000 0.778 197 S HN 0.911 nan 8.310 nan 0.000 0.517 198 T N -1.461 112.732 114.554 -0.601 0.000 3.499 198 T HA 0.083 4.583 4.350 0.249 0.000 0.227 198 T C 1.832 176.177 174.700 -0.593 0.000 0.946 198 T CA 0.734 62.342 62.100 -0.820 0.000 1.368 198 T CB -1.056 66.823 68.868 -1.648 0.000 1.227 198 T HN 0.056 nan 8.240 nan 0.000 0.398 199 T N 1.753 115.932 114.554 -0.625 0.000 2.746 199 T HA 0.071 4.570 4.350 0.249 0.000 0.267 199 T C 2.208 176.798 174.700 -0.183 0.000 1.039 199 T CA 1.530 63.505 62.100 -0.208 0.000 1.142 199 T CB -1.152 67.648 68.868 -0.113 0.000 0.866 199 T HN 0.620 nan 8.240 nan 0.000 0.444 200 G N 0.416 108.979 108.800 -0.395 0.000 2.450 200 G HA2 -0.209 3.900 3.960 0.249 0.000 0.220 200 G HA3 -0.209 3.900 3.960 0.249 0.000 0.220 200 G C 1.817 176.680 174.900 -0.062 0.000 1.130 200 G CA 1.256 46.292 45.100 -0.106 0.000 0.760 200 G HN 0.540 nan 8.290 nan 0.000 0.557 201 S N -0.337 115.292 115.700 -0.117 0.000 2.406 201 S HA 0.006 4.626 4.470 0.249 0.000 0.224 201 S C 2.595 177.174 174.600 -0.035 0.000 1.030 201 S CA 1.479 59.639 58.200 -0.066 0.000 0.958 201 S CB -0.231 62.917 63.200 -0.086 0.000 0.811 201 S HN 0.264 nan 8.310 nan 0.000 0.489 202 S N 1.420 117.108 115.700 -0.019 0.000 2.368 202 S HA 0.128 4.747 4.470 0.249 0.000 0.224 202 S C 1.734 176.363 174.600 0.048 0.000 1.029 202 S CA 1.045 59.263 58.200 0.029 0.000 0.988 202 S CB -0.379 62.890 63.200 0.116 0.000 0.838 202 S HN 0.460 nan 8.310 nan 0.000 0.462 203 L N 1.589 122.849 121.223 0.061 0.000 2.027 203 L HA -0.125 4.364 4.340 0.249 0.000 0.206 203 L C 2.116 179.037 176.870 0.085 0.000 1.074 203 L CA 0.968 55.860 54.840 0.086 0.000 0.745 203 L CB -0.794 41.304 42.059 0.065 0.000 0.898 203 L HN 0.235 nan 8.230 nan 0.000 0.433 204 N N 0.528 119.272 118.700 0.073 0.000 2.192 204 N HA -0.186 4.703 4.740 0.249 0.000 0.188 204 N C 1.829 177.398 175.510 0.099 0.000 1.013 204 N CA 1.525 54.637 53.050 0.104 0.000 0.863 204 N CB -0.404 38.127 38.487 0.073 0.000 0.990 204 N HN 0.344 nan 8.380 nan 0.000 0.430 205 A N 1.218 124.062 122.820 0.039 0.000 1.883 205 A HA -0.104 4.366 4.320 0.249 0.000 0.217 205 A C 2.325 179.891 177.584 -0.030 0.000 1.186 205 A CA 1.013 53.057 52.037 0.011 0.000 0.624 205 A CB -0.692 18.304 19.000 -0.008 0.000 0.822 205 A HN 0.225 nan 8.150 nan 0.000 0.444 206 I N -1.894 118.627 120.570 -0.082 0.000 2.127 206 I HA -0.289 4.030 4.170 0.249 0.000 0.241 206 I C 2.522 178.417 176.117 -0.370 0.000 1.075 206 I CA 2.082 63.233 61.300 -0.249 0.000 1.334 206 I CB -0.563 37.223 38.000 -0.357 0.000 1.040 206 I HN 0.585 nan 8.210 nan 0.000 0.405 207 Y N 2.055 122.040 120.300 -0.524 0.000 2.097 207 Y HA -0.278 4.422 4.550 0.250 0.000 0.282 207 Y C 2.742 178.558 175.900 -0.140 0.000 1.152 207 Y CA 1.640 59.444 58.100 -0.494 0.000 1.136 207 Y CB -0.406 37.905 38.460 -0.249 0.000 0.975 207 Y HN -0.038 nan 8.280 nan 0.000 0.498 208 R N -1.113 119.272 120.500 -0.191 0.000 2.120 208 R HA -0.233 4.256 4.340 0.249 0.000 0.234 208 R C 2.167 178.331 176.300 -0.227 0.000 1.123 208 R CA 1.600 57.554 56.100 -0.243 0.000 0.975 208 R CB -0.937 29.345 30.300 -0.031 0.000 0.866 208 R HN 0.541 nan 8.270 nan 0.000 0.446 209 Y N 0.454 120.588 120.300 -0.277 0.000 2.114 209 Y HA -0.334 4.366 4.550 0.249 0.000 0.282 209 Y C 1.673 177.360 175.900 -0.356 0.000 1.165 209 Y CA 1.688 59.596 58.100 -0.320 0.000 1.148 209 Y CB -0.493 37.708 38.460 -0.431 0.000 0.972 209 Y HN 0.038 nan 8.280 nan 0.000 0.504 210 Y N -0.210 119.952 120.300 -0.229 0.000 2.243 210 Y HA -0.168 4.531 4.550 0.248 0.000 0.293 210 Y C 2.770 178.493 175.900 -0.295 0.000 1.124 210 Y CA 1.426 59.387 58.100 -0.232 0.000 1.159 210 Y CB -0.649 37.823 38.460 0.020 0.000 1.008 210 Y HN 0.228 nan 8.280 nan 0.000 0.527 211 N N 0.133 118.671 118.700 -0.271 0.000 2.018 211 N HA -0.237 4.652 4.740 0.249 0.000 0.196 211 N C 1.753 177.142 175.510 -0.201 0.000 1.043 211 N CA 1.633 54.498 53.050 -0.310 0.000 0.856 211 N CB 0.001 38.140 38.487 -0.579 0.000 1.042 211 N HN 0.337 nan 8.380 nan 0.000 0.423 212 Q N 0.596 120.262 119.800 -0.222 0.000 2.077 212 Q HA -0.110 4.379 4.340 0.249 0.000 0.206 212 Q C 2.293 178.193 176.000 -0.165 0.000 0.989 212 Q CA 0.975 56.677 55.803 -0.167 0.000 0.853 212 Q CB -0.868 27.772 28.738 -0.163 0.000 0.907 212 Q HN 0.303 nan 8.270 nan 0.000 0.418 213 V N -0.220 119.548 119.914 -0.244 0.000 2.515 213 V HA -0.101 4.169 4.120 0.249 0.000 0.250 213 V C 1.356 177.386 176.094 -0.107 0.000 1.058 213 V CA 1.545 63.724 62.300 -0.202 0.000 1.064 213 V CB -0.727 30.905 31.823 -0.319 0.000 0.675 213 V HN 0.688 nan 8.190 nan 0.000 0.461 214 G N 0.553 109.301 108.800 -0.087 0.000 2.171 214 G HA2 -0.248 3.862 3.960 0.249 0.000 0.238 214 G HA3 -0.248 3.862 3.960 0.249 0.000 0.238 214 G C 0.079 174.979 174.900 0.001 0.000 1.039 214 G CA 0.136 45.214 45.100 -0.036 0.000 0.759 214 G HN 0.521 nan 8.290 nan 0.000 0.501 215 R N -0.666 119.858 120.500 0.041 0.000 2.750 215 R HA 0.600 5.089 4.340 0.249 0.000 0.281 215 R C -0.084 176.295 176.300 0.132 0.000 0.972 215 R CA -0.987 55.162 56.100 0.083 0.000 0.912 215 R CB 1.843 32.202 30.300 0.099 0.000 1.187 215 R HN 0.176 nan 8.270 nan 0.000 0.464 216 K N 2.258 122.684 120.400 0.043 0.000 2.118 216 K HA 0.339 4.808 4.320 0.249 0.000 0.267 216 K C -2.253 174.299 176.600 -0.080 0.000 0.991 216 K CA -1.693 54.548 56.287 -0.077 0.000 0.916 216 K CB 0.882 33.329 32.500 -0.089 0.000 1.041 216 K HN 0.191 nan 8.250 nan 0.000 0.455 217 P HA -0.056 nan 4.420 nan 0.000 0.267 217 P C -0.196 177.124 177.300 0.034 0.000 1.201 217 P CA 0.068 63.100 63.100 -0.114 0.000 0.775 217 P CB 0.563 32.176 31.700 -0.145 0.000 0.854 218 T N -1.691 112.931 114.554 0.112 0.000 3.206 218 T HA 0.386 4.885 4.350 0.249 0.000 0.253 218 T C 0.416 175.118 174.700 0.004 0.000 1.042 218 T CA -0.074 62.058 62.100 0.052 0.000 0.931 218 T CB -0.666 68.244 68.868 0.070 0.000 1.029 218 T HN 0.243 nan 8.240 nan 0.000 0.564 219 M N 0.131 119.718 119.600 -0.022 0.000 2.667 219 M HA 0.520 5.150 4.480 0.249 0.000 0.286 219 M C -0.772 175.443 176.300 -0.141 0.000 1.270 219 M CA -1.184 54.041 55.300 -0.126 0.000 0.826 219 M CB 2.251 34.691 32.600 -0.267 0.000 1.743 219 M HN -0.213 nan 8.290 nan 0.000 0.460 220 K N 0.890 121.194 120.400 -0.159 0.000 2.227 220 K HA 0.350 4.819 4.320 0.249 0.000 0.280 220 K C -1.968 174.569 176.600 -0.106 0.000 1.041 220 K CA -0.136 56.100 56.287 -0.085 0.000 0.905 220 K CB 0.790 33.262 32.500 -0.048 0.000 1.068 220 K HN 0.631 nan 8.250 nan 0.000 0.470 221 W N 2.128 123.413 121.300 -0.024 0.000 2.512 221 W HA 0.286 5.096 4.660 0.249 0.000 0.335 221 W C 0.031 176.669 176.519 0.198 0.000 1.088 221 W CA -0.073 57.326 57.345 0.090 0.000 1.236 221 W CB 1.825 31.299 29.460 0.023 0.000 1.307 221 W HN 0.694 nan 8.180 nan 0.000 0.567 222 S N 0.988 117.094 115.700 0.676 0.000 2.596 222 S HA 0.797 5.417 4.470 0.249 0.000 0.270 222 S C -1.139 173.877 174.600 0.693 0.000 1.155 222 S CA -0.868 57.721 58.200 0.649 0.000 0.827 222 S CB 2.042 65.577 63.200 0.559 0.000 1.130 222 S HN 0.394 nan 8.310 nan 0.000 0.467 223 T N 0.862 115.704 114.554 0.480 0.000 3.032 223 T HA 0.535 5.034 4.350 0.249 0.000 0.312 223 T C -1.452 173.226 174.700 -0.036 0.000 1.078 223 T CA -0.625 61.577 62.100 0.170 0.000 1.028 223 T CB 0.647 69.472 68.868 -0.072 0.000 1.091 223 T HN 0.661 nan 8.240 nan 0.000 0.457 224 I N 5.730 126.189 120.570 -0.186 0.000 2.268 224 I HA 0.226 4.545 4.170 0.249 0.000 0.290 224 I C 1.275 177.514 176.117 0.202 0.000 1.125 224 I CA -0.422 60.791 61.300 -0.146 0.000 1.236 224 I CB 0.677 38.386 38.000 -0.485 0.000 1.469 224 I HN 0.723 nan 8.210 nan 0.000 0.512 225 D N 6.474 126.986 120.400 0.187 0.000 2.355 225 D HA -0.051 4.738 4.640 0.249 0.000 0.218 225 D C 0.608 177.162 176.300 0.424 0.000 1.004 225 D CA 0.177 54.340 54.000 0.271 0.000 0.880 225 D CB 0.498 41.369 40.800 0.117 0.000 0.911 225 D HN 0.562 nan 8.370 nan 0.000 0.528 226 R N -0.936 119.843 120.500 0.465 0.000 2.753 226 R HA 0.308 4.797 4.340 0.249 0.000 0.272 226 R C -1.754 174.924 176.300 0.629 0.000 1.034 226 R CA -1.029 55.359 56.100 0.480 0.000 0.869 226 R CB 0.203 30.686 30.300 0.305 0.000 1.264 226 R HN 0.142 nan 8.270 nan 0.000 0.481 227 W N 0.035 121.475 121.300 0.234 0.000 0.969 227 W HA 0.322 5.140 4.660 0.263 0.000 0.317 227 W C -2.852 173.789 176.519 0.204 0.000 0.875 227 W CA -1.994 55.484 57.345 0.222 0.000 1.411 227 W CB -0.434 29.184 29.460 0.263 0.000 1.457 227 W HN 0.427 nan 8.180 nan 0.000 0.491 228 P HA -0.200 nan 4.420 nan 0.000 0.216 228 P C 1.640 178.971 177.300 0.051 0.000 1.157 228 P CA 3.753 66.856 63.100 0.005 0.000 0.880 228 P CB 0.014 31.718 31.700 0.008 0.000 0.791 229 T N -5.719 108.911 114.554 0.126 0.000 3.266 229 T HA 0.063 4.563 4.350 0.249 0.000 0.278 229 T C 0.453 175.263 174.700 0.184 0.000 1.010 229 T CA -0.504 61.664 62.100 0.114 0.000 0.909 229 T CB -1.074 67.824 68.868 0.050 0.000 1.122 229 T HN 0.125 nan 8.240 nan 0.000 0.536 230 H N 2.735 121.952 119.070 0.246 0.000 3.157 230 H HA -0.077 4.627 4.556 0.247 0.000 0.299 230 H C 1.574 176.990 175.328 0.146 0.000 0.961 230 H CA 1.273 57.459 56.048 0.229 0.000 1.428 230 H CB 0.587 30.535 29.762 0.310 0.000 1.459 230 H HN 0.744 nan 8.280 nan 0.000 0.566 231 H N 3.861 122.766 119.070 -0.277 0.000 2.460 231 H HA -0.145 4.560 4.556 0.248 0.000 0.297 231 H C 1.587 176.961 175.328 0.076 0.000 1.103 231 H CA 1.927 57.916 56.048 -0.099 0.000 1.292 231 H CB -0.068 29.601 29.762 -0.156 0.000 1.376 231 H HN 0.578 nan 8.280 nan 0.000 0.531 232 L N -0.644 120.309 121.223 -0.450 0.000 2.240 232 L HA -0.008 4.481 4.340 0.249 0.000 0.211 232 L C 2.336 179.324 176.870 0.197 0.000 1.106 232 L CA 0.569 55.361 54.840 -0.079 0.000 0.793 232 L CB -0.178 41.866 42.059 -0.025 0.000 0.927 232 L HN 0.333 nan 8.230 nan 0.000 0.446 233 L N 0.096 121.553 121.223 0.390 0.000 2.027 233 L HA -0.190 4.300 4.340 0.249 0.000 0.206 233 L C 2.393 179.496 176.870 0.388 0.000 1.074 233 L CA 1.722 56.840 54.840 0.464 0.000 0.745 233 L CB -0.346 42.083 42.059 0.617 0.000 0.898 233 L HN 0.037 nan 8.230 nan 0.000 0.433 234 I N -0.128 120.619 120.570 0.294 0.000 2.163 234 I HA -0.340 3.979 4.170 0.249 0.000 0.243 234 I C 2.578 178.806 176.117 0.185 0.000 1.085 234 I CA 1.816 63.249 61.300 0.221 0.000 1.347 234 I CB -1.494 36.578 38.000 0.120 0.000 1.044 234 I HN 0.581 nan 8.210 nan 0.000 0.408 235 Q N 0.137 120.019 119.800 0.136 0.000 2.170 235 Q HA -0.205 4.285 4.340 0.249 0.000 0.203 235 Q C 2.574 178.589 176.000 0.025 0.000 0.976 235 Q CA 1.889 57.743 55.803 0.085 0.000 0.858 235 Q CB 0.023 28.815 28.738 0.090 0.000 0.907 235 Q HN 0.513 nan 8.270 nan 0.000 0.433 236 C N -0.204 119.088 119.300 -0.013 0.000 2.432 236 C HA -0.101 4.508 4.460 0.249 0.000 0.277 236 C C 2.241 177.007 174.990 -0.374 0.000 1.249 236 C CA 0.561 59.421 59.018 -0.263 0.000 1.725 236 C CB -1.143 26.414 27.740 -0.306 0.000 2.028 236 C HN 0.576 nan 8.230 nan 0.000 0.477 237 F N 1.410 121.300 119.950 -0.101 0.000 2.113 237 F HA -0.071 4.615 4.527 0.265 0.000 0.297 237 F C 2.547 178.355 175.800 0.012 0.000 1.103 237 F CA 1.517 59.502 58.000 -0.024 0.000 1.248 237 F CB -0.850 38.172 39.000 0.038 0.000 0.999 237 F HN 0.151 nan 8.300 nan 0.000 0.475 238 A N 0.105 123.040 122.820 0.193 0.000 1.883 238 A HA -0.237 4.232 4.320 0.249 0.000 0.217 238 A C 1.961 179.590 177.584 0.075 0.000 1.186 238 A CA 2.259 54.362 52.037 0.110 0.000 0.624 238 A CB -0.967 18.072 19.000 0.064 0.000 0.822 238 A HN 0.294 nan 8.150 nan 0.000 0.444 239 D N -0.864 119.558 120.400 0.036 0.000 2.087 239 D HA -0.161 4.628 4.640 0.249 0.000 0.192 239 D C 1.732 178.096 176.300 0.107 0.000 0.993 239 D CA 1.688 55.709 54.000 0.035 0.000 0.828 239 D CB -0.757 40.033 40.800 -0.016 0.000 0.968 239 D HN 0.745 nan 8.370 nan 0.000 0.448 240 H N -0.261 118.806 119.070 -0.005 0.000 2.460 240 H HA -0.044 4.661 4.556 0.248 0.000 0.297 240 H C 2.161 177.500 175.328 0.018 0.000 1.103 240 H CA 0.306 56.343 56.048 -0.019 0.000 1.292 240 H CB 0.129 29.841 29.762 -0.083 0.000 1.376 240 H HN 0.152 nan 8.280 nan 0.000 0.531 241 I N 0.408 121.078 120.570 0.166 0.000 2.617 241 I HA -0.204 4.116 4.170 0.249 0.000 0.256 241 I C 1.782 177.938 176.117 0.066 0.000 1.167 241 I CA 0.621 61.982 61.300 0.103 0.000 1.469 241 I CB 0.090 38.141 38.000 0.085 0.000 1.098 241 I HN 0.245 nan 8.210 nan 0.000 0.436 242 L N 0.842 122.099 121.223 0.058 0.000 2.179 242 L HA -0.137 4.353 4.340 0.249 0.000 0.208 242 L C 2.487 179.357 176.870 0.001 0.000 1.096 242 L CA 1.013 55.867 54.840 0.023 0.000 0.779 242 L CB -0.416 41.653 42.059 0.018 0.000 0.922 242 L HN 0.267 nan 8.230 nan 0.000 0.443 243 K N -1.014 119.399 120.400 0.021 0.000 2.296 243 K HA -0.053 4.417 4.320 0.249 0.000 0.200 243 K C 1.529 178.107 176.600 -0.036 0.000 1.048 243 K CA 0.575 56.844 56.287 -0.030 0.000 0.966 243 K CB 0.030 32.558 32.500 0.046 0.000 0.754 243 K HN 0.116 nan 8.250 nan 0.000 0.466 244 E N 1.725 121.966 120.200 0.070 0.000 2.051 244 E HA -0.002 4.498 4.350 0.249 0.000 0.189 244 E C 2.117 178.880 176.600 0.271 0.000 0.979 244 E CA 0.684 57.182 56.400 0.163 0.000 0.803 244 E CB -0.217 29.590 29.700 0.178 0.000 0.761 244 E HN 0.288 nan 8.360 nan 0.000 0.451 245 L N 1.327 122.669 121.223 0.199 0.000 2.079 245 L HA -0.218 4.271 4.340 0.249 0.000 0.210 245 L C 1.724 178.688 176.870 0.156 0.000 1.081 245 L CA 1.176 56.124 54.840 0.180 0.000 0.752 245 L CB -0.333 41.721 42.059 -0.008 0.000 0.896 245 L HN 0.018 nan 8.230 nan 0.000 0.433 246 D N -1.277 119.095 120.400 -0.046 0.000 2.351 246 D HA -0.144 4.646 4.640 0.249 0.000 0.216 246 D C 1.426 177.568 176.300 -0.264 0.000 0.968 246 D CA 1.022 54.904 54.000 -0.198 0.000 0.899 246 D CB -0.044 40.540 40.800 -0.359 0.000 0.907 246 D HN 0.375 nan 8.370 nan 0.000 0.514 247 H N -1.411 117.734 119.070 0.124 0.000 2.528 247 H HA 0.185 4.890 4.556 0.249 0.000 0.282 247 H C -0.156 175.154 175.328 -0.030 0.000 1.097 247 H CA -0.289 55.769 56.048 0.017 0.000 1.121 247 H CB -0.216 29.505 29.762 -0.068 0.000 1.590 247 H HN 0.044 nan 8.280 nan 0.000 0.553 248 F N 1.344 121.325 119.950 0.051 0.000 2.399 248 F HA 0.350 5.026 4.527 0.249 0.000 0.328 248 F C -1.692 174.121 175.800 0.022 0.000 1.084 248 F CA -2.680 55.339 58.000 0.031 0.000 1.053 248 F CB 0.705 39.709 39.000 0.007 0.000 1.209 248 F HN -0.142 nan 8.300 nan 0.000 0.502 249 P HA -0.070 nan 4.420 nan 0.000 0.260 249 P C 0.814 178.180 177.300 0.110 0.000 1.172 249 P CA 0.289 63.462 63.100 0.121 0.000 0.760 249 P CB 0.415 32.171 31.700 0.094 0.000 0.773 250 L N 4.757 126.026 121.223 0.077 0.000 2.103 250 L HA -0.255 4.235 4.340 0.249 0.000 0.215 250 L C 2.032 178.923 176.870 0.035 0.000 1.080 250 L CA 2.040 56.910 54.840 0.051 0.000 0.764 250 L CB -0.659 41.422 42.059 0.036 0.000 0.890 250 L HN 0.451 nan 8.230 nan 0.000 0.435 251 E N -0.952 119.268 120.200 0.034 0.000 2.481 251 E HA -0.169 4.331 4.350 0.249 0.000 0.195 251 E C 1.585 178.196 176.600 0.018 0.000 1.047 251 E CA 0.827 57.240 56.400 0.022 0.000 0.867 251 E CB -0.265 29.446 29.700 0.020 0.000 0.858 251 E HN 0.525 nan 8.360 nan 0.000 0.513 252 K N 0.441 120.860 120.400 0.032 0.000 2.358 252 K HA 0.182 4.652 4.320 0.249 0.000 0.200 252 K C 1.975 178.556 176.600 -0.031 0.000 1.030 252 K CA -0.139 56.160 56.287 0.021 0.000 1.097 252 K CB 0.506 33.045 32.500 0.066 0.000 0.862 252 K HN -0.019 nan 8.250 nan 0.000 0.534 253 R N 1.488 121.969 120.500 -0.032 0.000 2.097 253 R HA -0.146 4.343 4.340 0.249 0.000 0.236 253 R C 1.814 178.027 176.300 -0.144 0.000 1.135 253 R CA 2.487 58.520 56.100 -0.112 0.000 0.934 253 R CB -0.316 29.954 30.300 -0.050 0.000 0.846 253 R HN 0.100 nan 8.270 nan 0.000 0.431 254 S N -0.569 115.083 115.700 -0.080 0.000 2.595 254 S HA -0.095 4.524 4.470 0.249 0.000 0.235 254 S C 1.464 176.021 174.600 -0.071 0.000 0.974 254 S CA 1.099 59.260 58.200 -0.066 0.000 0.942 254 S CB 0.122 63.302 63.200 -0.033 0.000 0.766 254 S HN 0.606 nan 8.310 nan 0.000 0.536 255 E N 0.824 120.968 120.200 -0.092 0.000 2.413 255 E HA 0.119 4.619 4.350 0.249 0.000 0.203 255 E C -0.345 176.181 176.600 -0.123 0.000 0.957 255 E CA -0.070 56.282 56.400 -0.080 0.000 0.950 255 E CB 0.497 30.166 29.700 -0.053 0.000 0.957 255 E HN 0.359 nan 8.360 nan 0.000 0.497 256 V N 2.497 122.279 119.914 -0.219 0.000 2.557 256 V HA -0.050 4.219 4.120 0.249 0.000 0.301 256 V C 0.415 176.379 176.094 -0.217 0.000 1.026 256 V CA 0.257 62.357 62.300 -0.332 0.000 1.137 256 V CB 0.982 32.359 31.823 -0.744 0.000 0.917 256 V HN 0.093 nan 8.190 nan 0.000 0.484 257 V N 7.409 127.229 119.914 -0.156 0.000 2.427 257 V HA 0.491 4.761 4.120 0.249 0.000 0.286 257 V C 0.024 176.047 176.094 -0.119 0.000 1.034 257 V CA -0.528 61.709 62.300 -0.103 0.000 0.893 257 V CB 1.414 33.194 31.823 -0.071 0.000 0.982 257 V HN 0.703 nan 8.190 nan 0.000 0.452 258 I N 7.769 128.274 120.570 -0.107 0.000 2.301 258 I HA 0.300 4.620 4.170 0.249 0.000 0.292 258 I C -0.287 175.683 176.117 -0.246 0.000 1.046 258 I CA -0.122 61.049 61.300 -0.215 0.000 1.282 258 I CB 0.853 38.683 38.000 -0.284 0.000 1.409 258 I HN 0.388 nan 8.210 nan 0.000 0.484 259 L N 7.227 128.294 121.223 -0.260 0.000 2.262 259 L HA 0.409 4.898 4.340 0.249 0.000 0.288 259 L C -0.624 176.079 176.870 -0.278 0.000 1.035 259 L CA -0.478 54.251 54.840 -0.186 0.000 0.820 259 L CB 0.570 42.566 42.059 -0.105 0.000 1.204 259 L HN 0.427 nan 8.230 nan 0.000 0.424 260 F N 1.760 121.656 119.950 -0.089 0.000 2.444 260 F HA 0.151 4.834 4.527 0.258 0.000 0.360 260 F C 0.931 176.587 175.800 -0.239 0.000 1.106 260 F CA 0.107 58.006 58.000 -0.169 0.000 1.170 260 F CB 1.321 40.184 39.000 -0.228 0.000 1.113 260 F HN 0.325 nan 8.300 nan 0.000 0.521 261 S N 3.712 119.375 115.700 -0.061 0.000 2.532 261 S HA 0.750 5.369 4.470 0.249 0.000 0.318 261 S C -0.268 174.241 174.600 -0.152 0.000 1.083 261 S CA -0.612 57.525 58.200 -0.105 0.000 1.131 261 S CB -0.050 63.151 63.200 0.002 0.000 0.973 261 S HN 0.718 nan 8.310 nan 0.000 0.468 262 A N 4.182 126.840 122.820 -0.270 0.000 2.293 262 A HA 0.505 4.974 4.320 0.249 0.000 0.302 262 A C 0.146 177.839 177.584 0.183 0.000 1.119 262 A CA -0.555 51.377 52.037 -0.174 0.000 0.823 262 A CB 0.242 19.053 19.000 -0.315 0.000 1.097 262 A HN 0.925 nan 8.150 nan 0.000 0.491 263 H N 1.043 120.227 119.070 0.189 0.000 2.871 263 H HA 0.157 4.858 4.556 0.242 0.000 0.355 263 H C 0.694 176.404 175.328 0.637 0.000 1.092 263 H CA 1.292 57.595 56.048 0.426 0.000 1.420 263 H CB 0.976 31.011 29.762 0.454 0.000 1.400 263 H HN 0.682 nan 8.280 nan 0.000 0.604 264 S N 2.899 119.097 115.700 0.830 0.000 2.681 264 S HA 0.569 5.188 4.470 0.249 0.000 0.270 264 S C -0.394 174.663 174.600 0.762 0.000 1.209 264 S CA -0.750 57.957 58.200 0.844 0.000 0.988 264 S CB 0.476 64.129 63.200 0.756 0.000 1.006 264 S HN 0.549 nan 8.310 nan 0.000 0.558 265 L N 1.781 123.184 121.223 0.300 0.000 2.434 265 L HA 0.474 4.963 4.340 0.249 0.000 0.260 265 L C -2.558 173.792 176.870 -0.866 0.000 0.983 265 L CA -2.347 52.284 54.840 -0.349 0.000 0.820 265 L CB 2.563 44.444 42.059 -0.296 0.000 1.361 265 L HN 0.496 nan 8.230 nan 0.000 0.410 266 P HA 0.080 nan 4.420 nan 0.000 0.267 266 P C 0.436 177.364 177.300 -0.619 0.000 1.200 266 P CA -0.213 62.057 63.100 -1.383 0.000 0.772 266 P CB 0.449 31.537 31.700 -1.021 0.000 0.855 267 M N 1.403 120.764 119.600 -0.399 0.000 2.557 267 M HA -0.074 4.556 4.480 0.249 0.000 0.259 267 M C 1.598 177.782 176.300 -0.193 0.000 1.086 267 M CA 1.357 56.520 55.300 -0.228 0.000 1.096 267 M CB -1.599 30.925 32.600 -0.126 0.000 1.424 267 M HN 0.375 nan 8.290 nan 0.000 0.488 268 S N -0.938 114.630 115.700 -0.220 0.000 2.461 268 S HA -0.008 4.611 4.470 0.249 0.000 0.228 268 S C 1.855 176.358 174.600 -0.162 0.000 1.005 268 S CA 0.577 58.682 58.200 -0.159 0.000 0.942 268 S CB -0.498 62.615 63.200 -0.146 0.000 0.776 268 S HN 0.263 nan 8.310 nan 0.000 0.514 269 V N 1.225 121.007 119.914 -0.219 0.000 2.374 269 V HA 0.000 4.270 4.120 0.249 0.000 0.241 269 V C 2.602 178.605 176.094 -0.152 0.000 1.034 269 V CA 1.086 63.271 62.300 -0.192 0.000 1.037 269 V CB -0.495 31.174 31.823 -0.257 0.000 0.682 269 V HN 0.403 nan 8.190 nan 0.000 0.463 270 V N 0.982 120.788 119.914 -0.179 0.000 2.282 270 V HA -0.263 4.006 4.120 0.249 0.000 0.249 270 V C 2.108 178.143 176.094 -0.099 0.000 1.057 270 V CA 2.140 64.357 62.300 -0.138 0.000 1.032 270 V CB -0.829 30.886 31.823 -0.180 0.000 0.645 270 V HN 0.574 nan 8.190 nan 0.000 0.447 271 N N 0.399 119.037 118.700 -0.103 0.000 2.571 271 N HA -0.105 4.785 4.740 0.249 0.000 0.189 271 N C 1.676 177.152 175.510 -0.057 0.000 1.154 271 N CA 0.733 53.739 53.050 -0.073 0.000 0.907 271 N CB -0.266 38.179 38.487 -0.070 0.000 0.977 271 N HN 0.688 nan 8.380 nan 0.000 0.449 272 R N -0.692 119.772 120.500 -0.060 0.000 2.427 272 R HA 0.239 4.728 4.340 0.249 0.000 0.262 272 R C 0.720 177.003 176.300 -0.028 0.000 0.943 272 R CA 0.596 56.670 56.100 -0.044 0.000 1.081 272 R CB 0.090 30.360 30.300 -0.049 0.000 1.166 272 R HN -0.055 nan 8.270 nan 0.000 0.534 273 G N 1.010 109.794 108.800 -0.026 0.000 2.144 273 G HA2 -0.292 3.818 3.960 0.249 0.000 0.218 273 G HA3 -0.292 3.818 3.960 0.249 0.000 0.218 273 G C -0.490 174.416 174.900 0.010 0.000 0.988 273 G CA 0.011 45.106 45.100 -0.009 0.000 0.659 273 G HN 0.561 nan 8.290 nan 0.000 0.522 274 D N 0.370 120.773 120.400 0.005 0.000 2.533 274 D HA 0.364 5.154 4.640 0.249 0.000 0.236 274 D C -0.169 176.185 176.300 0.090 0.000 1.137 274 D CA -0.544 53.483 54.000 0.046 0.000 0.867 274 D CB 0.967 41.767 40.800 0.001 0.000 1.170 274 D HN 0.137 nan 8.370 nan 0.000 0.474 275 P HA -0.101 nan 4.420 nan 0.000 0.221 275 P C 0.636 178.048 177.300 0.186 0.000 1.150 275 P CA 0.569 63.769 63.100 0.167 0.000 0.800 275 P CB 0.024 31.861 31.700 0.229 0.000 0.787 276 Y N 1.764 122.106 120.300 0.069 0.000 1.977 276 Y HA -0.246 4.467 4.550 0.273 0.000 0.264 276 Y C -0.701 175.253 175.900 0.090 0.000 1.167 276 Y CA 2.551 60.683 58.100 0.054 0.000 1.102 276 Y CB -1.990 36.467 38.460 -0.004 0.000 0.948 276 Y HN 0.051 nan 8.280 nan 0.000 0.489 277 P HA -0.264 nan 4.420 nan 0.000 0.218 277 P C 1.595 178.923 177.300 0.047 0.000 1.154 277 P CA 2.496 65.612 63.100 0.028 0.000 0.872 277 P CB -0.225 31.436 31.700 -0.065 0.000 0.790 278 Q N 0.134 119.943 119.800 0.014 0.000 2.079 278 Q HA -0.202 4.287 4.340 0.249 0.000 0.200 278 Q C 1.909 177.890 176.000 -0.031 0.000 0.974 278 Q CA 1.751 57.557 55.803 0.006 0.000 0.840 278 Q CB -0.368 28.378 28.738 0.013 0.000 0.898 278 Q HN 0.391 nan 8.270 nan 0.000 0.430 279 E N -0.395 119.775 120.200 -0.051 0.000 2.107 279 E HA -0.087 4.413 4.350 0.249 0.000 0.191 279 E C 2.179 178.682 176.600 -0.162 0.000 0.982 279 E CA 0.978 57.333 56.400 -0.075 0.000 0.809 279 E CB 0.103 29.787 29.700 -0.027 0.000 0.756 279 E HN 0.140 nan 8.360 nan 0.000 0.459 280 V N 1.452 121.214 119.914 -0.254 0.000 2.343 280 V HA -0.245 4.025 4.120 0.249 0.000 0.247 280 V C 2.305 178.227 176.094 -0.287 0.000 1.051 280 V CA 1.830 63.927 62.300 -0.338 0.000 1.036 280 V CB -0.372 31.191 31.823 -0.434 0.000 0.654 280 V HN 0.199 nan 8.190 nan 0.000 0.451 281 S N 0.074 115.674 115.700 -0.167 0.000 2.368 281 S HA -0.169 4.450 4.470 0.249 0.000 0.225 281 S C 2.208 176.701 174.600 -0.178 0.000 1.030 281 S CA 1.391 59.505 58.200 -0.143 0.000 0.999 281 S CB -0.450 62.734 63.200 -0.027 0.000 0.844 281 S HN 0.664 nan 8.310 nan 0.000 0.459 282 A N 1.478 124.213 122.820 -0.141 0.000 1.877 282 A HA -0.114 4.356 4.320 0.249 0.000 0.216 282 A C 2.347 179.818 177.584 -0.189 0.000 1.186 282 A CA 2.067 54.029 52.037 -0.126 0.000 0.620 282 A CB -1.448 17.507 19.000 -0.074 0.000 0.822 282 A HN 0.480 nan 8.150 nan 0.000 0.443 283 T N -0.119 114.294 114.554 -0.234 0.000 2.684 283 T HA -0.158 4.342 4.350 0.249 0.000 0.267 283 T C 1.865 176.300 174.700 -0.442 0.000 1.036 283 T CA 1.678 63.600 62.100 -0.297 0.000 1.148 283 T CB -0.611 68.043 68.868 -0.357 0.000 0.863 283 T HN 0.141 nan 8.240 nan 0.000 0.436 284 V N 1.533 121.096 119.914 -0.586 0.000 2.332 284 V HA -0.231 4.039 4.120 0.249 0.000 0.248 284 V C 2.703 178.350 176.094 -0.746 0.000 1.055 284 V CA 1.981 63.701 62.300 -0.967 0.000 1.038 284 V CB -0.725 30.525 31.823 -0.956 0.000 0.651 284 V HN 0.377 nan 8.190 nan 0.000 0.450 285 Q N 0.220 119.762 119.800 -0.430 0.000 2.050 285 Q HA -0.187 4.303 4.340 0.249 0.000 0.202 285 Q C 2.224 178.078 176.000 -0.244 0.000 0.980 285 Q CA 1.740 57.379 55.803 -0.274 0.000 0.840 285 Q CB -0.262 28.400 28.738 -0.126 0.000 0.898 285 Q HN 0.438 nan 8.270 nan 0.000 0.424 286 K N -0.440 119.834 120.400 -0.210 0.000 2.026 286 K HA -0.087 4.382 4.320 0.249 0.000 0.208 286 K C 2.138 178.636 176.600 -0.171 0.000 1.048 286 K CA 1.410 57.609 56.287 -0.146 0.000 0.929 286 K CB -0.777 31.670 32.500 -0.088 0.000 0.713 286 K HN 0.172 nan 8.250 nan 0.000 0.439 287 V N 1.833 121.620 119.914 -0.212 0.000 2.282 287 V HA -0.282 3.988 4.120 0.249 0.000 0.249 287 V C 2.497 178.476 176.094 -0.191 0.000 1.057 287 V CA 1.659 63.873 62.300 -0.144 0.000 1.032 287 V CB -0.417 31.338 31.823 -0.112 0.000 0.645 287 V HN 0.269 nan 8.190 nan 0.000 0.447 288 M N -0.576 118.820 119.600 -0.341 0.000 2.159 288 M HA -0.129 4.500 4.480 0.249 0.000 0.263 288 M C 2.142 178.052 176.300 -0.651 0.000 1.063 288 M CA 1.432 56.460 55.300 -0.453 0.000 1.110 288 M CB -1.236 30.969 32.600 -0.658 0.000 1.374 288 M HN 0.481 nan 8.290 nan 0.000 0.411 289 E N -0.583 119.307 120.200 -0.517 0.000 2.106 289 E HA -0.183 4.317 4.350 0.249 0.000 0.192 289 E C 2.179 178.594 176.600 -0.309 0.000 0.984 289 E CA 0.725 56.835 56.400 -0.483 0.000 0.806 289 E CB -0.210 29.378 29.700 -0.186 0.000 0.750 289 E HN 0.442 nan 8.360 nan 0.000 0.458 290 R N 0.870 121.247 120.500 -0.204 0.000 2.096 290 R HA -0.077 4.413 4.340 0.249 0.000 0.235 290 R C 1.815 178.045 176.300 -0.117 0.000 1.127 290 R CA 0.876 56.908 56.100 -0.113 0.000 0.968 290 R CB -0.002 30.266 30.300 -0.052 0.000 0.861 290 R HN 0.155 nan 8.270 nan 0.000 0.440 291 L N 2.039 123.164 121.223 -0.163 0.000 2.629 291 L HA 0.062 4.551 4.340 0.249 0.000 0.230 291 L C -0.114 176.655 176.870 -0.168 0.000 1.151 291 L CA 0.048 54.814 54.840 -0.123 0.000 0.924 291 L CB -0.244 41.763 42.059 -0.087 0.000 1.137 291 L HN 0.333 nan 8.230 nan 0.000 0.457 292 E N -0.773 119.265 120.200 -0.270 0.000 2.122 292 E HA -0.330 4.169 4.350 0.249 0.000 0.198 292 E C -0.742 175.789 176.600 -0.115 0.000 1.352 292 E CA 0.491 56.737 56.400 -0.257 0.000 0.705 292 E CB -2.453 27.217 29.700 -0.050 0.000 1.084 292 E HN 0.530 nan 8.360 nan 0.000 0.337 293 Y N -3.393 116.930 120.300 0.038 0.000 3.225 293 Y HA -0.360 4.335 4.550 0.242 0.000 0.211 293 Y C 2.085 178.024 175.900 0.064 0.000 1.223 293 Y CA 0.613 58.762 58.100 0.081 0.000 1.284 293 Y CB -2.990 35.526 38.460 0.094 0.000 1.367 293 Y HN 0.763 nan 8.280 nan 0.000 0.566 294 C N -2.690 116.667 119.300 0.094 0.000 2.437 294 C HA 0.140 4.750 4.460 0.249 0.000 0.283 294 C C 0.959 175.984 174.990 0.058 0.000 1.424 294 C CA 0.614 59.668 59.018 0.060 0.000 1.782 294 C CB -0.934 26.813 27.740 0.012 0.000 1.833 294 C HN 0.643 nan 8.230 nan 0.000 0.532 295 N N -0.639 118.117 118.700 0.094 0.000 2.396 295 N HA 0.554 5.444 4.740 0.249 0.000 0.275 295 N C -3.222 172.380 175.510 0.153 0.000 1.218 295 N CA -0.882 52.208 53.050 0.067 0.000 0.812 295 N CB 1.311 39.793 38.487 -0.009 0.000 1.592 295 N HN -0.065 nan 8.380 nan 0.000 0.480 296 P HA 0.196 nan 4.420 nan 0.000 0.271 296 P C -1.375 175.987 177.300 0.102 0.000 1.218 296 P CA 0.117 63.249 63.100 0.053 0.000 0.780 296 P CB 0.261 31.942 31.700 -0.033 0.000 0.901 297 Y N -0.137 120.205 120.300 0.071 0.000 2.638 297 Y HA 0.908 5.596 4.550 0.230 0.000 0.339 297 Y C -0.646 175.316 175.900 0.103 0.000 1.084 297 Y CA -1.547 56.612 58.100 0.099 0.000 1.068 297 Y CB 1.564 40.207 38.460 0.305 0.000 1.294 297 Y HN 0.173 nan 8.280 nan 0.000 0.480 298 R N 1.293 121.907 120.500 0.190 0.000 2.594 298 R HA 0.579 5.068 4.340 0.249 0.000 0.265 298 R C -2.584 173.835 176.300 0.199 0.000 1.070 298 R CA -0.763 55.379 56.100 0.071 0.000 0.909 298 R CB 1.867 32.154 30.300 -0.022 0.000 1.243 298 R HN 0.933 nan 8.270 nan 0.000 0.455 299 L N 5.189 126.472 121.223 0.099 0.000 2.265 299 L HA 0.714 5.203 4.340 0.249 0.000 0.289 299 L C -0.966 175.748 176.870 -0.259 0.000 1.033 299 L CA -0.461 54.332 54.840 -0.079 0.000 0.814 299 L CB 1.305 43.268 42.059 -0.160 0.000 1.203 299 L HN 0.512 nan 8.230 nan 0.000 0.423 300 V N 1.591 121.267 119.914 -0.397 0.000 3.074 300 V HA 0.760 5.030 4.120 0.249 0.000 0.314 300 V C -1.387 174.323 176.094 -0.640 0.000 1.117 300 V CA -0.857 61.223 62.300 -0.367 0.000 1.014 300 V CB 1.698 33.459 31.823 -0.103 0.000 1.057 300 V HN 0.775 nan 8.190 nan 0.000 0.438 301 W N 1.213 122.564 121.300 0.084 0.000 2.656 301 W HA 0.791 5.438 4.660 -0.021 0.000 0.327 301 W C -0.114 176.463 176.519 0.096 0.000 1.041 301 W CA -0.382 57.037 57.345 0.122 0.000 1.229 301 W CB 1.457 31.027 29.460 0.182 0.000 1.397 301 W HN 0.930 nan 8.180 nan 0.000 0.479 302 Q N 0.041 119.998 119.800 0.262 0.000 2.486 302 Q HA 0.723 5.213 4.340 0.249 0.000 0.274 302 Q C 0.221 176.211 176.000 -0.017 0.000 1.076 302 Q CA -0.759 55.135 55.803 0.152 0.000 0.872 302 Q CB 1.672 30.522 28.738 0.188 0.000 1.383 302 Q HN 0.442 nan 8.270 nan 0.000 0.478 303 S N -1.088 114.571 115.700 -0.068 0.000 3.490 303 S HA -0.195 4.424 4.470 0.249 0.000 0.301 303 S C -0.003 174.399 174.600 -0.331 0.000 1.233 303 S CA 1.314 59.380 58.200 -0.224 0.000 0.914 303 S CB -1.681 61.200 63.200 -0.530 0.000 1.047 303 S HN 0.718 nan 8.310 nan 0.000 0.602 304 K N 1.557 121.695 120.400 -0.437 0.000 2.518 304 K HA 0.221 4.690 4.320 0.249 0.000 0.276 304 K C 0.183 176.267 176.600 -0.860 0.000 0.974 304 K CA 0.629 56.245 56.287 -1.117 0.000 0.986 304 K CB 0.438 32.437 32.500 -0.835 0.000 0.901 304 K HN 0.396 nan 8.250 nan 0.000 0.497 305 V N 0.598 119.878 119.914 -1.056 0.000 2.638 305 V HA 0.796 5.066 4.120 0.249 0.000 0.306 305 V C -0.076 175.991 176.094 -0.045 0.000 1.052 305 V CA 0.234 62.377 62.300 -0.260 0.000 0.885 305 V CB 0.663 32.528 31.823 0.070 0.000 0.999 305 V HN 1.220 nan 8.190 nan 0.000 0.424 306 G N 5.352 114.162 108.800 0.016 0.000 2.795 306 G HA2 -0.093 4.016 3.960 0.249 0.000 0.664 306 G HA3 -0.093 4.016 3.960 0.249 0.000 0.664 306 G C -1.766 173.186 174.900 0.087 0.000 1.381 306 G CA -0.056 45.106 45.100 0.102 0.000 0.853 306 G HN 0.781 nan 8.290 nan 0.000 0.545 307 P HA 0.054 nan 4.420 nan 0.000 0.219 307 P C 1.432 178.823 177.300 0.153 0.000 1.150 307 P CA 0.816 63.981 63.100 0.108 0.000 0.814 307 P CB 0.111 31.865 31.700 0.091 0.000 0.787 308 M N -0.146 119.587 119.600 0.222 0.000 2.245 308 M HA 0.098 4.728 4.480 0.249 0.000 0.312 308 M C -2.131 174.371 176.300 0.336 0.000 1.070 308 M CA -1.881 53.559 55.300 0.233 0.000 1.162 308 M CB -1.254 31.475 32.600 0.215 0.000 1.448 308 M HN -0.249 nan 8.290 nan 0.000 0.446 309 P HA 0.093 nan 4.420 nan 0.000 0.271 309 P C -1.228 176.236 177.300 0.273 0.000 1.216 309 P CA 0.205 63.433 63.100 0.214 0.000 0.771 309 P CB 0.449 32.200 31.700 0.087 0.000 0.864 310 W N 2.273 123.572 121.300 -0.001 0.000 2.850 310 W HA 0.502 5.306 4.660 0.240 0.000 0.349 310 W C -0.287 176.196 176.519 -0.059 0.000 1.133 310 W CA -0.611 56.725 57.345 -0.016 0.000 1.117 310 W CB 0.404 29.881 29.460 0.028 0.000 1.442 310 W HN 0.169 nan 8.180 nan 0.000 0.575 311 L N 2.190 123.464 121.223 0.084 0.000 2.464 311 L HA 0.654 5.144 4.340 0.249 0.000 0.264 311 L C 1.013 177.799 176.870 -0.139 0.000 1.199 311 L CA 0.837 55.569 54.840 -0.180 0.000 0.818 311 L CB -0.194 41.524 42.059 -0.567 0.000 1.102 311 L HN 0.719 nan 8.230 nan 0.000 0.473 312 G N 3.218 111.928 108.800 -0.151 0.000 2.834 312 G HA2 -0.251 3.859 3.960 0.249 0.000 0.931 312 G HA3 -0.251 3.859 3.960 0.249 0.000 0.931 312 G C -2.421 172.672 174.900 0.321 0.000 1.388 312 G CA -0.370 44.827 45.100 0.162 0.000 0.964 312 G HN 0.755 nan 8.290 nan 0.000 0.545 313 P HA 0.107 nan 4.420 nan 0.000 0.264 313 P C 0.213 177.652 177.300 0.232 0.000 1.183 313 P CA 0.485 63.708 63.100 0.204 0.000 0.763 313 P CB 0.359 32.142 31.700 0.138 0.000 0.807 314 Q N 1.117 121.000 119.800 0.137 0.000 2.354 314 Q HA 0.114 4.604 4.340 0.249 0.000 0.244 314 Q C 1.368 177.373 176.000 0.009 0.000 0.969 314 Q CA 0.067 55.934 55.803 0.106 0.000 0.885 314 Q CB 0.305 29.072 28.738 0.047 0.000 1.241 314 Q HN 0.431 nan 8.270 nan 0.000 0.461 315 T N 1.187 115.718 114.554 -0.038 0.000 2.708 315 T HA -0.186 4.314 4.350 0.249 0.000 0.266 315 T C 1.199 175.662 174.700 -0.395 0.000 1.037 315 T CA 1.661 63.658 62.100 -0.172 0.000 1.146 315 T CB -0.302 68.488 68.868 -0.131 0.000 0.865 315 T HN 0.796 nan 8.240 nan 0.000 0.435 316 D N 2.147 122.203 120.400 -0.574 0.000 2.106 316 D HA -0.194 4.595 4.640 0.249 0.000 0.191 316 D C 1.802 177.932 176.300 -0.283 0.000 0.997 316 D CA 1.477 55.081 54.000 -0.659 0.000 0.834 316 D CB -0.747 39.838 40.800 -0.358 0.000 0.956 316 D HN 0.468 nan 8.370 nan 0.000 0.448 317 E N 0.155 120.265 120.200 -0.150 0.000 2.204 317 E HA -0.080 4.419 4.350 0.249 0.000 0.195 317 E C 2.182 178.737 176.600 -0.076 0.000 0.990 317 E CA 1.099 57.452 56.400 -0.078 0.000 0.821 317 E CB -0.039 29.643 29.700 -0.030 0.000 0.750 317 E HN 0.266 nan 8.360 nan 0.000 0.477 318 S N 0.876 116.519 115.700 -0.094 0.000 2.371 318 S HA -0.044 4.576 4.470 0.249 0.000 0.224 318 S C 2.045 176.592 174.600 -0.089 0.000 1.029 318 S CA 0.567 58.723 58.200 -0.074 0.000 0.978 318 S CB -0.055 63.105 63.200 -0.066 0.000 0.833 318 S HN 0.195 nan 8.310 nan 0.000 0.466 319 I N 1.443 121.929 120.570 -0.139 0.000 2.315 319 I HA -0.185 4.135 4.170 0.249 0.000 0.248 319 I C 2.512 178.581 176.117 -0.080 0.000 1.117 319 I CA 1.127 62.358 61.300 -0.116 0.000 1.404 319 I CB -0.212 37.688 38.000 -0.166 0.000 1.071 319 I HN 0.243 nan 8.210 nan 0.000 0.419 320 K N 1.127 121.475 120.400 -0.087 0.000 2.001 320 K HA -0.120 4.350 4.320 0.249 0.000 0.208 320 K C 2.149 178.727 176.600 -0.037 0.000 1.048 320 K CA 1.547 57.803 56.287 -0.052 0.000 0.932 320 K CB -0.397 32.074 32.500 -0.049 0.000 0.715 320 K HN 0.314 nan 8.250 nan 0.000 0.437 321 G N 1.248 110.025 108.800 -0.038 0.000 2.442 321 G HA2 -0.231 3.878 3.960 0.249 0.000 0.219 321 G HA3 -0.231 3.878 3.960 0.249 0.000 0.219 321 G C 1.485 176.370 174.900 -0.026 0.000 1.141 321 G CA 0.754 45.838 45.100 -0.027 0.000 0.763 321 G HN 0.209 nan 8.290 nan 0.000 0.554 322 L N -0.286 120.918 121.223 -0.032 0.000 2.027 322 L HA -0.104 4.385 4.340 0.249 0.000 0.206 322 L C 3.022 179.879 176.870 -0.022 0.000 1.074 322 L CA 0.994 55.816 54.840 -0.029 0.000 0.745 322 L CB -0.583 41.455 42.059 -0.035 0.000 0.898 322 L HN 0.367 nan 8.230 nan 0.000 0.433 323 c N 0.753 119.340 118.600 -0.021 0.000 2.398 323 c HA -0.198 4.521 4.570 0.249 0.000 0.276 323 c C 2.537 176.621 174.090 -0.010 0.000 1.222 323 c CA 1.356 57.678 56.329 -0.012 0.000 1.746 323 c CB -0.798 41.705 42.510 -0.012 0.000 2.039 323 c HN 0.510 nan 8.230 nan 0.000 0.470 324 E N -0.666 119.526 120.200 -0.013 0.000 2.482 324 E HA -0.063 4.437 4.350 0.249 0.000 0.196 324 E C 1.582 178.176 176.600 -0.010 0.000 1.047 324 E CA 0.432 56.826 56.400 -0.010 0.000 0.869 324 E CB -0.064 29.630 29.700 -0.010 0.000 0.836 324 E HN 0.670 nan 8.360 nan 0.000 0.520 325 R N -0.434 120.059 120.500 -0.012 0.000 2.509 325 R HA 0.177 4.666 4.340 0.249 0.000 0.300 325 R C 0.801 177.093 176.300 -0.013 0.000 0.985 325 R CA 0.393 56.485 56.100 -0.013 0.000 1.092 325 R CB 1.202 31.492 30.300 -0.016 0.000 1.237 325 R HN 0.219 nan 8.270 nan 0.000 0.546 326 G N 1.349 110.142 108.800 -0.011 0.000 2.218 326 G HA2 -0.207 3.903 3.960 0.249 0.000 0.216 326 G HA3 -0.207 3.903 3.960 0.249 0.000 0.216 326 G C -0.036 174.858 174.900 -0.011 0.000 0.994 326 G CA -0.612 44.482 45.100 -0.010 0.000 0.637 326 G HN 0.067 nan 8.290 nan 0.000 0.505 327 R N 0.924 121.415 120.500 -0.014 0.000 2.287 327 R HA 0.479 4.969 4.340 0.249 0.000 0.327 327 R C 0.479 176.775 176.300 -0.006 0.000 1.109 327 R CA -0.349 55.741 56.100 -0.017 0.000 1.013 327 R CB 0.588 30.872 30.300 -0.028 0.000 1.126 327 R HN 0.412 nan 8.270 nan 0.000 0.503 328 K N 1.269 121.673 120.400 0.006 0.000 2.440 328 K HA 0.184 4.654 4.320 0.249 0.000 0.206 328 K C -0.509 176.127 176.600 0.059 0.000 1.025 328 K CA -0.079 56.222 56.287 0.024 0.000 1.135 328 K CB 0.420 32.933 32.500 0.022 0.000 0.856 328 K HN 0.301 nan 8.250 nan 0.000 0.502 329 N N 1.365 120.099 118.700 0.056 0.000 2.576 329 N HA 0.346 5.236 4.740 0.249 0.000 0.269 329 N C -1.349 174.193 175.510 0.052 0.000 1.058 329 N CA -0.321 52.805 53.050 0.128 0.000 0.860 329 N CB 1.351 39.878 38.487 0.066 0.000 1.249 329 N HN -0.014 nan 8.380 nan 0.000 0.525 330 I N 1.414 122.081 120.570 0.160 0.000 2.509 330 I HA 0.423 4.743 4.170 0.249 0.000 0.293 330 I C -1.086 175.152 176.117 0.202 0.000 1.020 330 I CA -1.149 60.201 61.300 0.083 0.000 1.088 330 I CB 1.900 39.925 38.000 0.042 0.000 1.267 330 I HN 0.213 nan 8.210 nan 0.000 0.430 331 L N 7.514 128.781 121.223 0.075 0.000 2.298 331 L HA 0.568 5.058 4.340 0.249 0.000 0.284 331 L C -1.067 175.790 176.870 -0.022 0.000 1.013 331 L CA -0.182 54.729 54.840 0.118 0.000 0.824 331 L CB 1.113 43.190 42.059 0.030 0.000 1.221 331 L HN 0.437 nan 8.230 nan 0.000 0.418 332 L N 5.668 126.897 121.223 0.009 0.000 2.334 332 L HA 0.678 5.167 4.340 0.249 0.000 0.277 332 L C -0.674 176.173 176.870 -0.039 0.000 1.075 332 L CA -0.908 53.915 54.840 -0.028 0.000 0.804 332 L CB 1.694 43.771 42.059 0.031 0.000 1.174 332 L HN 0.332 nan 8.230 nan 0.000 0.438 333 V N 3.018 122.887 119.914 -0.074 0.000 2.482 333 V HA 0.265 4.534 4.120 0.249 0.000 0.295 333 V C -2.284 173.862 176.094 0.087 0.000 1.026 333 V CA -1.296 61.008 62.300 0.007 0.000 0.856 333 V CB 1.926 33.673 31.823 -0.127 0.000 1.001 333 V HN 0.589 nan 8.190 nan 0.000 0.424 334 P HA 0.156 nan 4.420 nan 0.000 0.231 334 P C 1.037 178.429 177.300 0.154 0.000 1.756 334 P CA 0.017 63.232 63.100 0.192 0.000 0.990 334 P CB 0.038 31.926 31.700 0.314 0.000 1.973 335 I N 1.321 121.855 120.570 -0.060 0.000 2.399 335 I HA -0.242 4.077 4.170 0.249 0.000 0.254 335 I C 1.629 177.542 176.117 -0.339 0.000 1.146 335 I CA 1.462 62.547 61.300 -0.360 0.000 1.412 335 I CB -0.304 37.506 38.000 -0.317 0.000 1.076 335 I HN 0.118 nan 8.210 nan 0.000 0.432 336 A N -1.497 121.127 122.820 -0.327 0.000 2.430 336 A HA 0.349 4.818 4.320 0.249 0.000 0.243 336 A C 0.443 177.978 177.584 -0.083 0.000 1.254 336 A CA -0.368 51.539 52.037 -0.216 0.000 0.914 336 A CB -0.449 18.487 19.000 -0.107 0.000 0.998 336 A HN 0.255 nan 8.150 nan 0.000 0.515 337 F N -1.206 118.888 119.950 0.239 0.000 2.541 337 F HA 0.404 5.089 4.527 0.264 0.000 0.331 337 F C 1.598 177.458 175.800 0.100 0.000 1.057 337 F CA -0.256 57.874 58.000 0.216 0.000 0.975 337 F CB 2.055 41.184 39.000 0.214 0.000 1.246 337 F HN 0.063 nan 8.300 nan 0.000 0.484 338 T N -3.385 111.315 114.554 0.244 0.000 3.003 338 T HA 0.255 4.755 4.350 0.249 0.000 0.261 338 T C 0.056 174.623 174.700 -0.222 0.000 1.003 338 T CA 0.219 62.273 62.100 -0.076 0.000 0.917 338 T CB -0.001 68.888 68.868 0.035 0.000 1.084 338 T HN 0.581 nan 8.240 nan 0.000 0.522 339 S N -0.234 115.385 115.700 -0.135 0.000 2.643 339 S HA 0.529 5.148 4.470 0.249 0.000 0.270 339 S C -2.071 172.245 174.600 -0.473 0.000 1.166 339 S CA -0.951 57.042 58.200 -0.345 0.000 0.815 339 S CB 1.375 64.525 63.200 -0.085 0.000 1.139 339 S HN 0.026 nan 8.310 nan 0.000 0.472 340 D N 1.400 121.483 120.400 -0.529 0.000 2.339 340 D HA 0.659 5.449 4.640 0.249 0.000 0.245 340 D C 0.051 176.198 176.300 -0.255 0.000 1.115 340 D CA 0.871 54.625 54.000 -0.411 0.000 0.917 340 D CB 0.878 41.574 40.800 -0.173 0.000 1.192 340 D HN 0.814 nan 8.370 nan 0.000 0.428 341 H N -1.782 117.269 119.070 -0.033 0.000 2.886 341 H HA 0.154 4.858 4.556 0.247 0.000 0.259 341 H C 0.743 176.030 175.328 -0.068 0.000 1.492 341 H CA -0.721 55.315 56.048 -0.020 0.000 1.163 341 H CB -0.144 29.576 29.762 -0.069 0.000 1.872 341 H HN 0.252 nan 8.280 nan 0.000 0.631 342 I N 0.285 120.950 120.570 0.159 0.000 2.194 342 I HA -0.271 4.048 4.170 0.249 0.000 0.246 342 I C 1.401 177.547 176.117 0.049 0.000 1.093 342 I CA 1.553 62.827 61.300 -0.044 0.000 1.355 342 I CB -0.143 37.695 38.000 -0.270 0.000 1.046 342 I HN 0.447 nan 8.210 nan 0.000 0.413 343 K N 0.191 120.690 120.400 0.165 0.000 2.152 343 K HA -0.157 4.312 4.320 0.249 0.000 0.206 343 K C 1.902 178.532 176.600 0.051 0.000 1.048 343 K CA 2.022 58.363 56.287 0.090 0.000 0.933 343 K CB -0.880 31.608 32.500 -0.020 0.000 0.721 343 K HN 0.594 nan 8.250 nan 0.000 0.447 344 T N -1.367 113.158 114.554 -0.048 0.000 3.082 344 T HA 0.131 4.631 4.350 0.249 0.000 0.235 344 T C 2.193 176.852 174.700 -0.067 0.000 0.991 344 T CA -0.163 61.907 62.100 -0.051 0.000 1.220 344 T CB -0.607 68.193 68.868 -0.113 0.000 0.909 344 T HN -0.012 nan 8.240 nan 0.000 0.424 345 L N -0.604 120.581 121.223 -0.063 0.000 2.137 345 L HA -0.087 4.402 4.340 0.249 0.000 0.213 345 L C 2.545 179.400 176.870 -0.026 0.000 1.085 345 L CA 1.981 56.802 54.840 -0.032 0.000 0.760 345 L CB -0.560 41.505 42.059 0.010 0.000 0.893 345 L HN 0.325 nan 8.230 nan 0.000 0.434 346 Y N -0.411 119.806 120.300 -0.139 0.000 2.472 346 Y HA -0.015 4.683 4.550 0.248 0.000 0.288 346 Y C 2.595 178.364 175.900 -0.218 0.000 1.154 346 Y CA 0.816 58.814 58.100 -0.171 0.000 1.238 346 Y CB 0.128 38.460 38.460 -0.213 0.000 1.287 346 Y HN -0.006 nan 8.280 nan 0.000 0.524 347 E N 0.314 120.374 120.200 -0.232 0.000 2.007 347 E HA -0.195 4.305 4.350 0.249 0.000 0.194 347 E C 2.051 178.229 176.600 -0.703 0.000 0.999 347 E CA 1.934 58.062 56.400 -0.453 0.000 0.811 347 E CB -0.306 29.255 29.700 -0.231 0.000 0.762 347 E HN 0.493 nan 8.360 nan 0.000 0.450 348 L N 0.733 121.764 121.223 -0.321 0.000 2.044 348 L HA -0.149 4.341 4.340 0.249 0.000 0.205 348 L C 2.205 179.000 176.870 -0.124 0.000 1.075 348 L CA 0.877 55.650 54.840 -0.111 0.000 0.747 348 L CB -0.308 41.791 42.059 0.066 0.000 0.903 348 L HN 0.129 nan 8.230 nan 0.000 0.435 349 D N -0.027 120.276 120.400 -0.161 0.000 2.162 349 D HA -0.048 4.741 4.640 0.249 0.000 0.203 349 D C 2.235 178.412 176.300 -0.205 0.000 0.967 349 D CA 1.276 55.189 54.000 -0.144 0.000 0.840 349 D CB 0.328 41.059 40.800 -0.114 0.000 0.972 349 D HN 0.326 nan 8.370 nan 0.000 0.482 350 I N 0.319 120.671 120.570 -0.364 0.000 2.681 350 I HA -0.046 4.273 4.170 0.249 0.000 0.247 350 I C 2.383 178.245 176.117 -0.426 0.000 1.091 350 I CA 0.154 61.202 61.300 -0.419 0.000 1.442 350 I CB 0.006 37.624 38.000 -0.636 0.000 1.219 350 I HN -0.172 nan 8.210 nan 0.000 0.451 351 E N 0.481 120.299 120.200 -0.637 0.000 2.058 351 E HA -0.234 4.265 4.350 0.249 0.000 0.194 351 E C 2.063 178.553 176.600 -0.184 0.000 0.997 351 E CA 1.899 58.016 56.400 -0.471 0.000 0.801 351 E CB 0.097 29.404 29.700 -0.655 0.000 0.746 351 E HN 0.409 nan 8.360 nan 0.000 0.450 352 Y N -0.652 119.568 120.300 -0.133 0.000 2.266 352 Y HA 0.136 4.835 4.550 0.249 0.000 0.294 352 Y C 2.532 178.387 175.900 -0.074 0.000 1.127 352 Y CA 0.310 58.362 58.100 -0.081 0.000 1.140 352 Y CB -0.606 37.820 38.460 -0.057 0.000 1.071 352 Y HN -0.101 nan 8.280 nan 0.000 0.525 353 S N -0.061 115.679 115.700 0.067 0.000 2.507 353 S HA -0.110 4.509 4.470 0.249 0.000 0.235 353 S C 1.531 176.116 174.600 -0.025 0.000 0.988 353 S CA 1.075 59.282 58.200 0.012 0.000 0.944 353 S CB -0.102 63.087 63.200 -0.018 0.000 0.762 353 S HN 0.503 nan 8.310 nan 0.000 0.526 354 Q N -0.525 119.246 119.800 -0.048 0.000 2.612 354 Q HA 0.167 4.656 4.340 0.249 0.000 0.193 354 Q C 2.156 178.135 176.000 -0.035 0.000 0.828 354 Q CA 0.311 56.082 55.803 -0.054 0.000 0.851 354 Q CB -0.200 28.487 28.738 -0.085 0.000 1.178 354 Q HN 0.259 nan 8.270 nan 0.000 0.634 355 V N 1.782 121.669 119.914 -0.046 0.000 2.220 355 V HA -0.251 4.018 4.120 0.249 0.000 0.246 355 V C 2.270 178.368 176.094 0.008 0.000 1.049 355 V CA 1.890 64.176 62.300 -0.022 0.000 1.003 355 V CB -0.616 31.187 31.823 -0.033 0.000 0.634 355 V HN 0.299 nan 8.190 nan 0.000 0.444 356 L N 0.756 122.003 121.223 0.039 0.000 2.093 356 L HA -0.012 4.477 4.340 0.249 0.000 0.208 356 L C 2.411 179.298 176.870 0.030 0.000 1.085 356 L CA 2.207 57.079 54.840 0.054 0.000 0.755 356 L CB -1.005 41.122 42.059 0.114 0.000 0.904 356 L HN 0.228 nan 8.230 nan 0.000 0.435 357 A N -0.575 122.263 122.820 0.029 0.000 1.902 357 A HA -0.259 4.211 4.320 0.249 0.000 0.217 357 A C 2.359 179.946 177.584 0.006 0.000 1.181 357 A CA 1.990 54.037 52.037 0.016 0.000 0.623 357 A CB -0.563 18.444 19.000 0.012 0.000 0.818 357 A HN 0.429 nan 8.150 nan 0.000 0.443 358 K N 0.661 121.061 120.400 0.001 0.000 2.001 358 K HA -0.169 4.300 4.320 0.249 0.000 0.208 358 K C 1.929 178.529 176.600 0.001 0.000 1.048 358 K CA 1.914 58.200 56.287 -0.002 0.000 0.932 358 K CB -0.396 32.099 32.500 -0.007 0.000 0.715 358 K HN 0.715 nan 8.250 nan 0.000 0.437 359 E N -0.352 119.850 120.200 0.003 0.000 2.209 359 E HA -0.209 4.291 4.350 0.249 0.000 0.196 359 E C 2.034 178.635 176.600 0.003 0.000 0.993 359 E CA 1.424 57.827 56.400 0.004 0.000 0.819 359 E CB -0.611 29.093 29.700 0.007 0.000 0.745 359 E HN 0.518 nan 8.360 nan 0.000 0.477 360 c N -0.483 118.118 118.600 0.003 0.000 2.634 360 c HA 0.594 5.314 4.570 0.249 0.000 0.268 360 c C 1.655 175.746 174.090 0.001 0.000 1.322 360 c CA -0.017 56.312 56.329 0.000 0.000 1.737 360 c CB -0.689 41.819 42.510 -0.003 0.000 1.976 360 c HN 0.598 nan 8.230 nan 0.000 0.547 361 G N 1.327 110.128 108.800 0.002 0.000 2.325 361 G HA2 -0.106 4.003 3.960 0.249 0.000 0.248 361 G HA3 -0.106 4.003 3.960 0.249 0.000 0.248 361 G C -0.293 174.611 174.900 0.006 0.000 1.108 361 G CA 0.115 45.217 45.100 0.003 0.000 0.881 361 G HN 0.780 nan 8.290 nan 0.000 0.494 362 V N -0.103 119.816 119.914 0.008 0.000 2.686 362 V HA 0.230 4.500 4.120 0.249 0.000 0.295 362 V C 1.601 177.707 176.094 0.020 0.000 1.055 362 V CA 0.853 63.164 62.300 0.017 0.000 1.050 362 V CB 1.512 33.347 31.823 0.020 0.000 0.984 362 V HN 0.633 nan 8.190 nan 0.000 0.482 363 E N 2.852 123.072 120.200 0.034 0.000 2.042 363 E HA 0.042 4.541 4.350 0.249 0.000 0.189 363 E C -0.118 176.506 176.600 0.040 0.000 0.974 363 E CA 0.922 57.344 56.400 0.036 0.000 0.806 363 E CB 0.202 29.931 29.700 0.048 0.000 0.769 363 E HN 0.805 nan 8.360 nan 0.000 0.451 364 N N -0.242 118.507 118.700 0.081 0.000 2.478 364 N HA 0.358 5.247 4.740 0.249 0.000 0.291 364 N C -1.619 173.971 175.510 0.132 0.000 1.090 364 N CA -0.251 52.836 53.050 0.062 0.000 0.911 364 N CB 2.512 41.054 38.487 0.092 0.000 1.546 364 N HN -0.047 nan 8.380 nan 0.000 0.500 365 I N 1.908 122.492 120.570 0.024 0.000 2.439 365 I HA 0.492 4.812 4.170 0.249 0.000 0.285 365 I C -1.115 174.984 176.117 -0.029 0.000 1.021 365 I CA -0.461 60.879 61.300 0.066 0.000 1.091 365 I CB 0.573 38.601 38.000 0.046 0.000 1.242 365 I HN 0.429 nan 8.210 nan 0.000 0.439 366 R N 5.689 126.195 120.500 0.009 0.000 2.854 366 R HA 0.619 5.109 4.340 0.249 0.000 0.271 366 R C -0.996 175.326 176.300 0.036 0.000 0.994 366 R CA -1.005 55.049 56.100 -0.077 0.000 0.945 366 R CB 2.391 32.495 30.300 -0.326 0.000 1.194 366 R HN 0.496 nan 8.270 nan 0.000 0.476 367 R N 0.871 121.368 120.500 -0.005 0.000 2.480 367 R HA 0.498 4.988 4.340 0.249 0.000 0.306 367 R C -0.977 175.320 176.300 -0.005 0.000 0.958 367 R CA -0.448 55.657 56.100 0.009 0.000 0.861 367 R CB 1.749 32.045 30.300 -0.007 0.000 1.171 367 R HN 0.796 nan 8.270 nan 0.000 0.445 368 A N 3.768 126.601 122.820 0.020 0.000 2.511 368 A HA 0.064 4.533 4.320 0.249 0.000 0.242 368 A C 0.143 177.681 177.584 -0.077 0.000 1.069 368 A CA -0.133 51.910 52.037 0.009 0.000 0.763 368 A CB 0.091 19.145 19.000 0.089 0.000 1.001 368 A HN 0.883 nan 8.150 nan 0.000 0.498 369 E N 2.438 122.493 120.200 -0.243 0.000 2.392 369 E HA 0.318 4.818 4.350 0.249 0.000 0.259 369 E C -0.443 175.946 176.600 -0.352 0.000 1.108 369 E CA -0.354 55.835 56.400 -0.351 0.000 0.916 369 E CB 0.481 29.906 29.700 -0.460 0.000 0.989 369 E HN 0.427 nan 8.360 nan 0.000 0.432 370 S N 2.238 117.748 115.700 -0.317 0.000 2.564 370 S HA 0.054 4.673 4.470 0.249 0.000 0.278 370 S C 1.410 175.801 174.600 -0.348 0.000 1.333 370 S CA -0.602 57.409 58.200 -0.315 0.000 1.048 370 S CB 0.578 63.541 63.200 -0.395 0.000 0.900 370 S HN 0.542 nan 8.310 nan 0.000 0.505 371 L N 2.297 123.288 121.223 -0.388 0.000 2.034 371 L HA -0.337 4.153 4.340 0.249 0.000 0.217 371 L C 1.673 178.288 176.870 -0.425 0.000 1.077 371 L CA 1.209 55.770 54.840 -0.465 0.000 0.769 371 L CB -1.007 40.461 42.059 -0.986 0.000 0.890 371 L HN 0.673 nan 8.230 nan 0.000 0.435 372 N N -0.435 117.891 118.700 -0.622 0.000 1.104 372 N HA -0.294 4.595 4.740 0.249 0.000 0.137 372 N C 1.166 176.565 175.510 -0.185 0.000 0.520 372 N CA 2.226 54.795 53.050 -0.802 0.000 0.935 372 N CB -1.474 35.975 38.487 -1.730 0.000 1.411 372 N HN 0.428 nan 8.380 nan 0.000 0.508 373 G N 0.908 109.678 108.800 -0.050 0.000 2.920 373 G HA2 -0.054 4.055 3.960 0.249 0.000 0.208 373 G HA3 -0.054 4.055 3.960 0.249 0.000 0.208 373 G C 0.470 175.452 174.900 0.137 0.000 1.159 373 G CA 0.221 45.458 45.100 0.228 0.000 0.784 373 G HN 0.669 nan 8.290 nan 0.000 0.535 374 N N 1.090 119.836 118.700 0.077 0.000 2.374 374 N HA 0.039 4.928 4.740 0.249 0.000 0.269 374 N C -1.237 174.349 175.510 0.127 0.000 1.310 374 N CA -0.993 52.113 53.050 0.094 0.000 0.877 374 N CB 1.335 39.849 38.487 0.044 0.000 1.096 374 N HN -0.061 nan 8.380 nan 0.000 0.484 375 P HA -0.172 nan 4.420 nan 0.000 0.216 375 P C 1.304 178.641 177.300 0.061 0.000 1.150 375 P CA 0.547 63.691 63.100 0.073 0.000 0.837 375 P CB 0.181 31.914 31.700 0.053 0.000 0.786 376 L N -1.739 119.521 121.223 0.062 0.000 2.261 376 L HA -0.094 4.395 4.340 0.249 0.000 0.216 376 L C 2.055 178.971 176.870 0.077 0.000 1.114 376 L CA 1.537 56.407 54.840 0.049 0.000 0.777 376 L CB -1.180 40.897 42.059 0.030 0.000 0.910 376 L HN -0.090 nan 8.230 nan 0.000 0.440 377 F N -1.806 118.114 119.950 -0.050 0.000 2.335 377 F HA -0.087 4.588 4.527 0.248 0.000 0.296 377 F C 2.558 178.329 175.800 -0.047 0.000 1.091 377 F CA 1.067 59.042 58.000 -0.042 0.000 1.399 377 F CB -0.014 38.959 39.000 -0.044 0.000 1.067 377 F HN 0.076 nan 8.300 nan 0.000 0.520 378 S N 0.370 116.016 115.700 -0.091 0.000 2.371 378 S HA -0.198 4.422 4.470 0.249 0.000 0.224 378 S C 2.096 176.574 174.600 -0.202 0.000 1.029 378 S CA 1.524 59.611 58.200 -0.189 0.000 0.978 378 S CB -0.351 62.818 63.200 -0.051 0.000 0.833 378 S HN 0.382 nan 8.310 nan 0.000 0.466 379 K N 1.817 122.148 120.400 -0.115 0.000 2.044 379 K HA -0.018 4.451 4.320 0.249 0.000 0.210 379 K C 1.937 178.440 176.600 -0.161 0.000 1.049 379 K CA 1.889 58.121 56.287 -0.090 0.000 0.927 379 K CB -0.985 31.499 32.500 -0.026 0.000 0.713 379 K HN 0.318 nan 8.250 nan 0.000 0.443 380 A N 0.729 123.406 122.820 -0.237 0.000 1.902 380 A HA -0.081 4.389 4.320 0.249 0.000 0.217 380 A C 2.260 179.501 177.584 -0.573 0.000 1.181 380 A CA 1.597 53.384 52.037 -0.416 0.000 0.623 380 A CB -0.672 18.124 19.000 -0.341 0.000 0.818 380 A HN 0.336 nan 8.150 nan 0.000 0.443 381 L N -0.781 120.096 121.223 -0.578 0.000 1.970 381 L HA -0.260 4.229 4.340 0.249 0.000 0.212 381 L C 3.180 179.897 176.870 -0.254 0.000 1.071 381 L CA 1.450 56.038 54.840 -0.420 0.000 0.751 381 L CB -0.825 40.990 42.059 -0.408 0.000 0.889 381 L HN 0.464 nan 8.230 nan 0.000 0.432 382 A N 0.113 122.798 122.820 -0.227 0.000 1.883 382 A HA -0.325 4.144 4.320 0.249 0.000 0.217 382 A C 1.960 179.458 177.584 -0.142 0.000 1.186 382 A CA 2.289 54.217 52.037 -0.182 0.000 0.624 382 A CB -0.835 18.068 19.000 -0.161 0.000 0.822 382 A HN 0.514 nan 8.150 nan 0.000 0.444 383 D N -0.385 119.939 120.400 -0.126 0.000 2.149 383 D HA -0.145 4.644 4.640 0.249 0.000 0.198 383 D C 1.779 178.039 176.300 -0.066 0.000 0.990 383 D CA 1.380 55.369 54.000 -0.020 0.000 0.839 383 D CB -0.223 40.598 40.800 0.035 0.000 0.948 383 D HN 0.440 nan 8.370 nan 0.000 0.460 384 L N -0.551 120.508 121.223 -0.275 0.000 2.056 384 L HA -0.123 4.366 4.340 0.249 0.000 0.207 384 L C 2.586 179.259 176.870 -0.328 0.000 1.078 384 L CA 0.565 55.205 54.840 -0.334 0.000 0.749 384 L CB -0.252 41.432 42.059 -0.624 0.000 0.901 384 L HN 0.040 nan 8.230 nan 0.000 0.433 385 V N -0.893 118.784 119.914 -0.394 0.000 2.358 385 V HA -0.350 3.920 4.120 0.249 0.000 0.246 385 V C 2.363 178.449 176.094 -0.013 0.000 1.047 385 V CA 1.959 64.086 62.300 -0.289 0.000 1.035 385 V CB -0.729 30.931 31.823 -0.271 0.000 0.658 385 V HN 0.541 nan 8.190 nan 0.000 0.452 386 H N 0.070 119.066 119.070 -0.123 0.000 2.290 386 H HA -0.170 4.535 4.556 0.249 0.000 0.298 386 H C 2.510 177.825 175.328 -0.021 0.000 1.087 386 H CA 1.619 57.631 56.048 -0.061 0.000 1.291 386 H CB 0.210 29.936 29.762 -0.061 0.000 1.369 386 H HN 0.429 nan 8.280 nan 0.000 0.492 387 S N -0.539 115.152 115.700 -0.015 0.000 2.383 387 S HA -0.230 4.389 4.470 0.249 0.000 0.229 387 S C 1.845 176.442 174.600 -0.006 0.000 1.030 387 S CA 1.475 59.634 58.200 -0.068 0.000 1.002 387 S CB -0.506 62.689 63.200 -0.008 0.000 0.829 387 S HN 0.574 nan 8.310 nan 0.000 0.467 388 H N 1.628 120.652 119.070 -0.076 0.000 2.290 388 H HA 0.005 4.710 4.556 0.249 0.000 0.298 388 H C 1.834 177.149 175.328 -0.020 0.000 1.087 388 H CA 1.857 57.867 56.048 -0.064 0.000 1.291 388 H CB -0.440 29.246 29.762 -0.127 0.000 1.369 388 H HN 0.350 nan 8.280 nan 0.000 0.492 389 I N 0.258 120.811 120.570 -0.029 0.000 2.113 389 I HA -0.324 3.996 4.170 0.249 0.000 0.238 389 I C 2.534 178.611 176.117 -0.066 0.000 1.070 389 I CA 1.661 62.930 61.300 -0.053 0.000 1.332 389 I CB -0.510 37.539 38.000 0.081 0.000 1.044 389 I HN 0.409 nan 8.210 nan 0.000 0.402 390 Q N 0.580 120.359 119.800 -0.036 0.000 2.156 390 Q HA -0.269 4.220 4.340 0.249 0.000 0.211 390 Q C 2.293 178.251 176.000 -0.070 0.000 0.995 390 Q CA 2.390 58.158 55.803 -0.059 0.000 0.877 390 Q CB -0.413 28.252 28.738 -0.122 0.000 0.920 390 Q HN 0.638 nan 8.270 nan 0.000 0.416 391 S N -0.258 115.389 115.700 -0.088 0.000 2.453 391 S HA -0.099 4.521 4.470 0.249 0.000 0.231 391 S C 0.649 175.191 174.600 -0.097 0.000 1.005 391 S CA 0.784 58.936 58.200 -0.080 0.000 0.949 391 S CB -0.120 63.042 63.200 -0.064 0.000 0.774 391 S HN 0.487 nan 8.310 nan 0.000 0.510 392 N N 1.595 120.207 118.700 -0.148 0.000 2.678 392 N HA -0.195 4.695 4.740 0.249 0.000 0.250 392 N C -0.331 175.111 175.510 -0.113 0.000 1.136 392 N CA 1.245 54.216 53.050 -0.130 0.000 0.757 392 N CB -1.271 37.176 38.487 -0.066 0.000 1.135 392 N HN 0.960 nan 8.380 nan 0.000 0.565 393 E N 0.225 120.342 120.200 -0.139 0.000 2.343 393 E HA 0.168 4.668 4.350 0.249 0.000 0.269 393 E C 0.649 177.249 176.600 -0.001 0.000 1.047 393 E CA -0.465 55.910 56.400 -0.041 0.000 0.874 393 E CB 0.781 30.484 29.700 0.006 0.000 1.033 393 E HN 0.295 nan 8.360 nan 0.000 0.409 394 L N 1.302 122.584 121.223 0.097 0.000 2.446 394 L HA 0.132 4.622 4.340 0.249 0.000 0.219 394 L C 0.642 177.688 176.870 0.293 0.000 1.116 394 L CA 0.215 55.180 54.840 0.209 0.000 0.844 394 L CB -0.308 41.868 42.059 0.195 0.000 0.970 394 L HN 0.820 nan 8.230 nan 0.000 0.457 395 C N -4.747 114.679 119.300 0.211 0.000 3.167 395 C HA 0.464 5.073 4.460 0.249 0.000 0.348 395 C C 0.174 175.229 174.990 0.108 0.000 1.394 395 C CA -1.114 57.998 59.018 0.156 0.000 1.204 395 C CB 0.791 28.582 27.740 0.086 0.000 1.467 395 C HN 0.182 nan 8.230 nan 0.000 0.446 396 S N 0.525 116.265 115.700 0.066 0.000 2.614 396 S HA 0.362 4.981 4.470 0.249 0.000 0.265 396 S C 0.838 175.450 174.600 0.019 0.000 1.303 396 S CA 0.596 58.826 58.200 0.051 0.000 1.000 396 S CB 1.205 64.430 63.200 0.042 0.000 0.935 396 S HN 1.190 nan 8.310 nan 0.000 0.551 397 K N 0.663 121.074 120.400 0.018 0.000 2.097 397 K HA -0.070 4.400 4.320 0.249 0.000 0.206 397 K C 2.159 178.747 176.600 -0.020 0.000 1.049 397 K CA 1.535 57.826 56.287 0.006 0.000 0.933 397 K CB -0.361 32.145 32.500 0.010 0.000 0.717 397 K HN 0.610 nan 8.250 nan 0.000 0.442 398 Q N 0.132 119.909 119.800 -0.038 0.000 2.124 398 Q HA -0.141 4.349 4.340 0.249 0.000 0.202 398 Q C 2.016 177.934 176.000 -0.136 0.000 0.977 398 Q CA 1.136 56.891 55.803 -0.080 0.000 0.850 398 Q CB -0.375 28.307 28.738 -0.094 0.000 0.901 398 Q HN 0.305 nan 8.270 nan 0.000 0.429 399 L N 1.085 122.217 121.223 -0.152 0.000 2.083 399 L HA -0.139 4.351 4.340 0.249 0.000 0.209 399 L C 2.223 179.038 176.870 -0.090 0.000 1.083 399 L CA 2.186 56.915 54.840 -0.185 0.000 0.752 399 L CB -0.927 41.043 42.059 -0.149 0.000 0.899 399 L HN 0.333 nan 8.230 nan 0.000 0.433 400 T N -2.723 111.805 114.554 -0.042 0.000 3.139 400 T HA -0.051 4.448 4.350 0.249 0.000 0.267 400 T C 0.406 175.095 174.700 -0.018 0.000 1.164 400 T CA 0.316 62.410 62.100 -0.010 0.000 1.075 400 T CB -0.585 68.287 68.868 0.006 0.000 0.904 400 T HN 0.088 nan 8.240 nan 0.000 0.540 401 L N 1.275 122.474 121.223 -0.041 0.000 2.406 401 L HA 0.614 5.103 4.340 0.249 0.000 0.270 401 L C -0.559 176.285 176.870 -0.042 0.000 0.982 401 L CA -0.634 54.186 54.840 -0.034 0.000 0.843 401 L CB 1.954 43.994 42.059 -0.032 0.000 1.225 401 L HN 0.028 nan 8.230 nan 0.000 0.412 402 S N 2.401 118.087 115.700 -0.024 0.000 2.614 402 S HA 0.323 4.942 4.470 0.249 0.000 0.265 402 S C 0.027 174.622 174.600 -0.008 0.000 1.303 402 S CA -0.560 57.631 58.200 -0.014 0.000 1.000 402 S CB 0.597 63.793 63.200 -0.006 0.000 0.935 402 S HN 0.812 nan 8.310 nan 0.000 0.551 403 C N 3.314 122.617 119.300 0.006 0.000 2.502 403 C HA 0.035 4.644 4.460 0.249 0.000 0.404 403 C C -0.580 174.407 174.990 -0.003 0.000 1.409 403 C CA -0.717 58.304 59.018 0.006 0.000 1.648 403 C CB -0.779 26.968 27.740 0.010 0.000 2.571 403 C HN 0.730 nan 8.230 nan 0.000 0.601 404 P HA -0.110 nan 4.420 nan 0.000 0.216 404 P C 0.524 177.819 177.300 -0.009 0.000 1.154 404 P CA 1.501 64.597 63.100 -0.008 0.000 0.865 404 P CB 0.076 31.771 31.700 -0.008 0.000 0.789 405 L N -1.866 119.350 121.223 -0.012 0.000 3.141 405 L HA 0.228 4.717 4.340 0.249 0.000 0.263 405 L C 0.375 177.236 176.870 -0.015 0.000 1.312 405 L CA -0.795 54.036 54.840 -0.014 0.000 1.012 405 L CB 0.003 42.051 42.059 -0.018 0.000 1.408 405 L HN -0.005 nan 8.230 nan 0.000 0.559 406 C N 1.033 120.327 119.300 -0.011 0.000 2.662 406 C HA 0.305 4.915 4.460 0.249 0.000 0.420 406 C C 1.594 176.578 174.990 -0.011 0.000 1.314 406 C CA 0.015 59.027 59.018 -0.011 0.000 1.963 406 C CB 0.522 28.259 27.740 -0.005 0.000 2.686 406 C HN 0.491 nan 8.230 nan 0.000 0.609 407 V N 3.263 123.169 119.914 -0.013 0.000 3.172 407 V HA 0.392 4.661 4.120 0.249 0.000 0.343 407 V C 0.064 176.153 176.094 -0.008 0.000 1.429 407 V CA -0.048 62.246 62.300 -0.010 0.000 1.149 407 V CB -0.848 30.968 31.823 -0.012 0.000 1.106 407 V HN 0.858 nan 8.190 nan 0.000 0.526 408 N N 2.232 120.927 118.700 -0.008 0.000 2.546 408 N HA 0.461 5.350 4.740 0.249 0.000 0.238 408 N C -1.878 173.628 175.510 -0.007 0.000 0.984 408 N CA -1.568 51.479 53.050 -0.006 0.000 0.935 408 N CB 2.273 40.755 38.487 -0.008 0.000 1.122 408 N HN 0.097 nan 8.380 nan 0.000 0.510 409 P HA -0.147 nan 4.420 nan 0.000 0.217 409 P C 1.409 178.697 177.300 -0.020 0.000 1.148 409 P CA 0.790 63.889 63.100 -0.002 0.000 0.828 409 P CB 0.571 32.280 31.700 0.014 0.000 0.783 410 V N -0.899 119.008 119.914 -0.012 0.000 2.407 410 V HA -0.300 3.969 4.120 0.249 0.000 0.248 410 V C 2.500 178.507 176.094 -0.145 0.000 1.055 410 V CA 1.825 64.094 62.300 -0.051 0.000 1.049 410 V CB -1.499 30.347 31.823 0.037 0.000 0.662 410 V HN 0.238 nan 8.190 nan 0.000 0.455 411 C N -0.176 119.083 119.300 -0.068 0.000 2.359 411 C HA -0.285 4.325 4.460 0.249 0.000 0.279 411 C C 2.917 177.860 174.990 -0.078 0.000 1.191 411 C CA 1.875 60.863 59.018 -0.050 0.000 1.764 411 C CB -1.201 26.531 27.740 -0.012 0.000 2.026 411 C HN 0.580 nan 8.230 nan 0.000 0.442 412 R N 0.553 121.014 120.500 -0.065 0.000 2.154 412 R HA -0.177 4.313 4.340 0.249 0.000 0.248 412 R C 2.039 178.281 176.300 -0.097 0.000 1.155 412 R CA 1.746 57.813 56.100 -0.055 0.000 0.979 412 R CB -0.176 30.102 30.300 -0.035 0.000 0.869 412 R HN 0.568 nan 8.270 nan 0.000 0.452 413 E N -0.662 119.408 120.200 -0.217 0.000 2.076 413 E HA -0.067 4.432 4.350 0.249 0.000 0.190 413 E C 1.982 178.280 176.600 -0.503 0.000 0.979 413 E CA 1.547 57.721 56.400 -0.376 0.000 0.807 413 E CB -0.358 28.982 29.700 -0.599 0.000 0.761 413 E HN 0.333 nan 8.360 nan 0.000 0.454 414 T N 1.620 115.833 114.554 -0.570 0.000 2.803 414 T HA -0.162 4.337 4.350 0.249 0.000 0.269 414 T C 1.862 176.691 174.700 0.214 0.000 1.052 414 T CA 1.560 63.546 62.100 -0.190 0.000 1.136 414 T CB -0.015 68.828 68.868 -0.040 0.000 0.864 414 T HN 0.129 nan 8.240 nan 0.000 0.467 415 K N 0.889 121.350 120.400 0.101 0.000 2.057 415 K HA -0.065 4.405 4.320 0.249 0.000 0.207 415 K C 2.532 179.261 176.600 0.214 0.000 1.049 415 K CA 1.315 57.702 56.287 0.167 0.000 0.931 415 K CB -0.124 32.413 32.500 0.062 0.000 0.714 415 K HN 0.150 nan 8.250 nan 0.000 0.440 416 S N 0.529 116.304 115.700 0.126 0.000 2.382 416 S HA -0.137 4.482 4.470 0.249 0.000 0.228 416 S C 1.458 176.133 174.600 0.124 0.000 1.027 416 S CA 1.156 59.418 58.200 0.104 0.000 0.991 416 S CB -0.433 62.803 63.200 0.061 0.000 0.823 416 S HN 0.410 nan 8.310 nan 0.000 0.469 417 F N 1.152 121.109 119.950 0.013 0.000 2.184 417 F HA -0.222 4.455 4.527 0.249 0.000 0.301 417 F C 1.312 176.895 175.800 -0.361 0.000 1.076 417 F CA 1.545 59.442 58.000 -0.171 0.000 1.295 417 F CB -0.145 38.707 39.000 -0.246 0.000 1.026 417 F HN 0.186 nan 8.300 nan 0.000 0.494 418 F N -1.398 118.679 119.950 0.212 0.000 2.553 418 F HA 0.055 4.734 4.527 0.253 0.000 0.282 418 F C 2.589 178.443 175.800 0.090 0.000 1.089 418 F CA 0.876 58.981 58.000 0.174 0.000 1.411 418 F CB -1.182 37.975 39.000 0.262 0.000 1.125 418 F HN -0.107 nan 8.300 nan 0.000 0.610 419 T N -2.751 111.957 114.554 0.257 0.000 2.812 419 T HA -0.059 4.441 4.350 0.249 0.000 0.264 419 T C 1.384 176.127 174.700 0.072 0.000 1.042 419 T CA 1.191 63.377 62.100 0.144 0.000 1.140 419 T CB -0.725 68.210 68.868 0.112 0.000 0.870 419 T HN 0.015 nan 8.240 nan 0.000 0.445 420 S N 2.340 118.064 115.700 0.039 0.000 3.324 420 S HA 0.316 4.935 4.470 0.249 0.000 0.229 420 S C -0.084 174.483 174.600 -0.056 0.000 1.417 420 S CA -0.480 57.717 58.200 -0.006 0.000 1.211 420 S CB -0.224 62.971 63.200 -0.008 0.000 1.157 420 S HN 0.392 nan 8.310 nan 0.000 0.491 421 Q N 1.430 121.209 119.800 -0.035 0.000 2.351 421 Q HA 0.418 4.908 4.340 0.249 0.000 0.273 421 Q C -0.440 175.543 176.000 -0.028 0.000 1.077 421 Q CA -0.498 55.267 55.803 -0.064 0.000 0.843 421 Q CB 1.835 30.547 28.738 -0.043 0.000 1.367 421 Q HN 0.517 nan 8.270 nan 0.000 0.449 422 Q N 1.220 120.997 119.800 -0.038 0.000 2.195 422 Q HA 0.477 4.966 4.340 0.249 0.000 0.250 422 Q C -0.397 175.595 176.000 -0.013 0.000 0.988 422 Q CA -0.489 55.300 55.803 -0.024 0.000 0.911 422 Q CB 0.802 29.519 28.738 -0.034 0.000 1.258 422 Q HN 0.601 nan 8.270 nan 0.000 0.475 423 L N 0.000 121.215 121.223 -0.013 0.000 2.949 423 L HA 0.000 4.489 4.340 0.249 0.000 0.249 423 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 423 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502