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 1h62_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAEKLFTPLK VGAVTAPNRV FMAPLTRLRS IEPGDIPTPL MGEYYRQRAS DATA SEQUENCE AGLIISEATQ ISAQAKGYAG APGLHSPEQI AAWKKITAGV HAEDGRIAVQ DATA SEQUENCE LWHTGRISHS SIQPGGQAPV SASALNANTR TSLRDENGNA IRVDTTTPRA DATA SEQUENCE LELDEIPGIV NDFRQAVANA REAGFDLVEL HSAHGYLLHQ FLSPSSNQRT DATA SEQUENCE DQYGGSVENR ARLVLEVVDA VCNEWSADRI GIRVSPIGTF QNVDNGPNEE DATA SEQUENCE ADALYLIEEL AKRGIAYLHM SETDLAGGKP YSEAFRQKVR ERFHGVIIGA DATA SEQUENCE GAYTAEKAED LIGKGLIDAV AFGRDYIANP DLVARLQKKA ELNPQRPESF DATA SEQUENCE YGGGAEGYTD YPSL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.746 174.600 0.244 0.000 1.055 1 S CA 0.000 58.245 58.200 0.075 0.000 1.107 1 S CB 0.000 63.226 63.200 0.043 0.000 0.593 2 A N 1.788 124.735 122.820 0.212 0.000 2.435 2 A HA -0.129 4.187 4.320 -0.006 0.000 0.686 2 A C 0.811 178.483 177.584 0.146 0.000 0.139 2 A CA 0.815 52.970 52.037 0.198 0.000 0.032 2 A CB -0.533 18.640 19.000 0.289 0.000 3.974 2 A HN 0.254 nan 8.150 nan 0.000 0.548 3 E N 1.159 121.394 120.200 0.057 0.000 2.016 3 E HA -0.090 4.256 4.350 -0.006 0.000 0.190 3 E C 1.595 178.205 176.600 0.017 0.000 0.985 3 E CA 1.976 58.397 56.400 0.036 0.000 0.802 3 E CB -0.063 29.645 29.700 0.012 0.000 0.762 3 E HN 0.704 nan 8.360 nan 0.000 0.448 4 K N -0.453 119.919 120.400 -0.047 0.000 2.491 4 K HA 0.265 4.581 4.320 -0.006 0.000 0.211 4 K C 1.997 178.489 176.600 -0.180 0.000 1.210 4 K CA -0.155 56.088 56.287 -0.073 0.000 1.003 4 K CB 0.586 33.048 32.500 -0.063 0.000 1.009 4 K HN -0.066 nan 8.250 nan 0.000 0.577 5 L N 0.594 121.595 121.223 -0.370 0.000 2.263 5 L HA -0.127 4.209 4.340 -0.006 0.000 0.216 5 L C 0.531 176.980 176.870 -0.701 0.000 1.111 5 L CA 1.432 55.893 54.840 -0.632 0.000 0.773 5 L CB -0.132 41.352 42.059 -0.958 0.000 0.906 5 L HN 0.135 nan 8.230 nan 0.000 0.439 6 F N -1.014 118.946 119.950 0.017 0.000 2.923 6 F HA 0.176 4.699 4.527 -0.006 0.000 0.314 6 F C 0.863 176.675 175.800 0.021 0.000 1.196 6 F CA -0.767 57.247 58.000 0.024 0.000 1.320 6 F CB -0.377 38.633 39.000 0.017 0.000 0.953 6 F HN -0.148 nan 8.300 nan 0.000 0.505 7 T N -1.168 113.433 114.554 0.079 0.000 2.856 7 T HA 0.548 4.894 4.350 -0.006 0.000 0.283 7 T C -2.836 171.893 174.700 0.049 0.000 1.008 7 T CA -2.673 59.464 62.100 0.062 0.000 0.997 7 T CB 2.562 71.446 68.868 0.026 0.000 0.992 7 T HN -0.188 nan 8.240 nan 0.000 0.454 8 P HA 0.287 nan 4.420 nan 0.000 0.269 8 P C -0.969 176.353 177.300 0.038 0.000 1.217 8 P CA -0.459 62.672 63.100 0.051 0.000 0.783 8 P CB 0.587 32.311 31.700 0.041 0.000 0.898 9 L N 0.796 122.050 121.223 0.051 0.000 2.543 9 L HA 0.378 4.714 4.340 -0.006 0.000 0.265 9 L C -0.529 176.371 176.870 0.050 0.000 0.945 9 L CA -0.693 54.175 54.840 0.045 0.000 0.869 9 L CB 1.819 43.910 42.059 0.053 0.000 1.294 9 L HN 0.200 nan 8.230 nan 0.000 0.405 10 K N 4.615 125.033 120.400 0.031 0.000 2.349 10 K HA 0.400 4.717 4.320 -0.006 0.000 0.289 10 K C -1.490 175.132 176.600 0.036 0.000 1.064 10 K CA -0.215 56.086 56.287 0.023 0.000 0.947 10 K CB 0.696 33.200 32.500 0.008 0.000 1.007 10 K HN 0.566 nan 8.250 nan 0.000 0.478 11 V N 5.215 125.151 119.914 0.037 0.000 2.266 11 V HA 0.263 4.379 4.120 -0.006 0.000 0.271 11 V C 0.957 177.073 176.094 0.038 0.000 1.032 11 V CA 0.027 62.365 62.300 0.063 0.000 0.806 11 V CB 0.114 31.971 31.823 0.057 0.000 1.052 11 V HN 1.162 nan 8.190 nan 0.000 0.449 12 G N 4.735 113.552 108.800 0.027 0.000 2.611 12 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.301 12 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.301 12 G C 1.142 176.012 174.900 -0.051 0.000 1.233 12 G CA 0.549 45.634 45.100 -0.026 0.000 0.993 12 G HN 1.390 nan 8.290 nan 0.000 0.553 13 A N -0.343 122.422 122.820 -0.092 0.000 2.172 13 A HA 0.464 4.780 4.320 -0.006 0.000 0.216 13 A C 1.512 179.063 177.584 -0.055 0.000 1.154 13 A CA 2.853 54.838 52.037 -0.086 0.000 0.701 13 A CB -0.808 18.110 19.000 -0.136 0.000 0.789 13 A HN 2.246 nan 8.150 nan 0.000 0.465 14 V N -4.940 114.947 119.914 -0.047 0.000 3.158 14 V HA 0.795 4.911 4.120 -0.006 0.000 0.315 14 V C -0.413 175.668 176.094 -0.021 0.000 1.148 14 V CA -0.641 61.638 62.300 -0.034 0.000 1.042 14 V CB 1.550 33.349 31.823 -0.039 0.000 1.101 14 V HN -0.030 nan 8.190 nan 0.000 0.448 15 T N 1.813 116.357 114.554 -0.017 0.000 2.809 15 T HA 0.777 5.123 4.350 -0.006 0.000 0.284 15 T C -0.124 174.577 174.700 0.002 0.000 0.992 15 T CA 0.130 62.230 62.100 -0.001 0.000 0.957 15 T CB 1.158 70.028 68.868 0.003 0.000 0.942 15 T HN 1.311 nan 8.240 nan 0.000 0.439 16 A N 4.956 127.789 122.820 0.022 0.000 2.331 16 A HA 0.640 4.956 4.320 -0.006 0.000 0.283 16 A C -1.357 176.273 177.584 0.076 0.000 1.142 16 A CA -1.589 50.471 52.037 0.039 0.000 0.812 16 A CB 0.518 19.574 19.000 0.093 0.000 1.074 16 A HN 0.544 nan 8.150 nan 0.000 0.497 17 P HA -0.008 nan 4.420 nan 0.000 0.231 17 P C -0.328 177.046 177.300 0.124 0.000 1.168 17 P CA 0.814 63.966 63.100 0.086 0.000 0.779 17 P CB -0.051 31.694 31.700 0.074 0.000 0.844 18 N N -1.744 117.054 118.700 0.163 0.000 2.732 18 N HA 0.332 5.068 4.740 -0.006 0.000 0.259 18 N C -0.218 175.405 175.510 0.188 0.000 1.402 18 N CA -0.975 52.179 53.050 0.174 0.000 0.829 18 N CB 0.620 39.263 38.487 0.259 0.000 1.495 18 N HN -0.426 nan 8.380 nan 0.000 0.511 19 R N -0.406 120.101 120.500 0.012 0.000 2.466 19 R HA 0.352 4.688 4.340 -0.006 0.000 0.279 19 R C -0.627 175.487 176.300 -0.310 0.000 0.976 19 R CA -0.194 55.773 56.100 -0.221 0.000 1.081 19 R CB 0.232 30.341 30.300 -0.320 0.000 1.215 19 R HN 0.375 nan 8.270 nan 0.000 0.546 20 V N 2.854 122.817 119.914 0.081 0.000 2.320 20 V HA 0.274 4.390 4.120 -0.006 0.000 0.265 20 V C -0.468 175.964 176.094 0.563 0.000 1.048 20 V CA -0.377 62.082 62.300 0.266 0.000 0.865 20 V CB 0.213 32.227 31.823 0.319 0.000 1.043 20 V HN 0.043 nan 8.190 nan 0.000 0.474 21 F N 3.640 123.652 119.950 0.103 0.000 2.440 21 F HA 0.567 5.090 4.527 -0.006 0.000 0.328 21 F C 0.349 176.184 175.800 0.057 0.000 1.070 21 F CA -2.114 55.880 58.000 -0.010 0.000 1.011 21 F CB 1.723 40.593 39.000 -0.216 0.000 1.226 21 F HN 0.350 nan 8.300 nan 0.000 0.491 22 M N 2.577 122.136 119.600 -0.068 0.000 2.063 22 M HA 0.587 5.064 4.480 -0.006 0.000 0.348 22 M C -0.350 175.909 176.300 -0.070 0.000 1.180 22 M CA -0.436 54.650 55.300 -0.356 0.000 1.059 22 M CB 0.547 32.577 32.600 -0.950 0.000 1.544 22 M HN 0.680 nan 8.290 nan 0.000 0.447 23 A N 7.500 130.362 122.820 0.069 0.000 2.406 23 A HA 0.497 4.814 4.320 -0.006 0.000 0.243 23 A C -2.456 175.163 177.584 0.058 0.000 1.082 23 A CA -1.131 50.967 52.037 0.100 0.000 0.786 23 A CB -0.609 18.466 19.000 0.125 0.000 1.029 23 A HN 0.652 nan 8.150 nan 0.000 0.495 24 P HA 0.257 nan 4.420 nan 0.000 0.267 24 P C -1.171 176.139 177.300 0.016 0.000 1.205 24 P CA 0.522 63.618 63.100 -0.007 0.000 0.765 24 P CB 0.365 31.995 31.700 -0.117 0.000 0.828 25 L N 3.135 124.391 121.223 0.056 0.000 2.415 25 L HA 0.257 4.593 4.340 -0.006 0.000 0.268 25 L C 0.470 177.374 176.870 0.056 0.000 0.984 25 L CA -0.429 54.442 54.840 0.052 0.000 0.853 25 L CB 1.667 43.762 42.059 0.060 0.000 1.215 25 L HN 0.198 nan 8.230 nan 0.000 0.419 26 T N 3.089 117.663 114.554 0.033 0.000 2.817 26 T HA 0.139 4.485 4.350 -0.006 0.000 0.295 26 T C 1.039 175.813 174.700 0.123 0.000 0.958 26 T CA -0.129 61.995 62.100 0.041 0.000 1.157 26 T CB 0.511 69.381 68.868 0.003 0.000 0.898 26 T HN 0.413 nan 8.240 nan 0.000 0.536 27 R N 2.204 122.744 120.500 0.066 0.000 2.446 27 R HA 0.256 4.592 4.340 -0.006 0.000 0.254 27 R C 0.771 177.078 176.300 0.012 0.000 0.918 27 R CA -0.222 55.873 56.100 -0.009 0.000 1.069 27 R CB -0.339 29.842 30.300 -0.199 0.000 1.194 27 R HN 0.713 nan 8.270 nan 0.000 0.534 28 L N 1.549 122.811 121.223 0.066 0.000 3.739 28 L HA -0.289 4.047 4.340 -0.006 0.000 0.442 28 L C 0.349 177.205 176.870 -0.024 0.000 1.241 28 L CA 0.638 55.521 54.840 0.072 0.000 0.819 28 L CB -1.137 41.018 42.059 0.161 0.000 1.679 28 L HN 0.153 nan 8.230 nan 0.000 0.889 29 R N -1.362 119.067 120.500 -0.118 0.000 2.577 29 R HA 0.246 4.582 4.340 -0.006 0.000 0.344 29 R C 0.710 176.941 176.300 -0.115 0.000 1.037 29 R CA -0.181 55.808 56.100 -0.184 0.000 1.102 29 R CB 0.828 30.863 30.300 -0.442 0.000 1.313 29 R HN 0.241 nan 8.270 nan 0.000 0.561 30 S N 0.883 116.551 115.700 -0.054 0.000 2.600 30 S HA 0.255 4.722 4.470 -0.006 0.000 0.265 30 S C 0.546 175.128 174.600 -0.031 0.000 1.325 30 S CA -0.331 57.842 58.200 -0.044 0.000 1.002 30 S CB 1.036 64.231 63.200 -0.009 0.000 0.921 30 S HN 0.130 nan 8.310 nan 0.000 0.554 31 I N 1.754 122.301 120.570 -0.039 0.000 2.529 31 I HA 0.186 4.353 4.170 -0.006 0.000 0.284 31 I C 0.491 176.604 176.117 -0.006 0.000 1.082 31 I CA 0.329 61.614 61.300 -0.026 0.000 1.406 31 I CB 0.567 38.547 38.000 -0.035 0.000 1.405 31 I HN 0.574 nan 8.210 nan 0.000 0.548 32 E N 6.638 126.840 120.200 0.003 0.000 2.248 32 E HA 0.416 4.762 4.350 -0.006 0.000 0.267 32 E C -2.203 174.404 176.600 0.010 0.000 0.877 32 E CA -1.706 54.704 56.400 0.016 0.000 0.759 32 E CB 1.709 31.424 29.700 0.025 0.000 1.182 32 E HN 0.451 nan 8.360 nan 0.000 0.418 33 P HA 0.215 nan 4.420 nan 0.000 0.274 33 P C 0.497 177.809 177.300 0.020 0.000 1.237 33 P CA 0.046 63.159 63.100 0.022 0.000 0.793 33 P CB 1.014 32.726 31.700 0.021 0.000 0.977 34 G N 0.549 109.369 108.800 0.034 0.000 2.238 34 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.217 34 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.217 34 G C 0.014 174.927 174.900 0.022 0.000 0.996 34 G CA 0.127 45.243 45.100 0.027 0.000 0.632 34 G HN 0.613 nan 8.290 nan 0.000 0.503 35 D N 0.072 120.492 120.400 0.033 0.000 2.697 35 D HA -0.174 4.462 4.640 -0.006 0.000 0.235 35 D C 0.534 176.829 176.300 -0.008 0.000 1.167 35 D CA 1.595 55.621 54.000 0.044 0.000 0.656 35 D CB -1.510 39.354 40.800 0.107 0.000 1.025 35 D HN 0.768 nan 8.370 nan 0.000 0.419 36 I N -0.061 120.480 120.570 -0.048 0.000 2.353 36 I HA 0.249 4.415 4.170 -0.006 0.000 0.293 36 I C -1.960 174.046 176.117 -0.184 0.000 0.992 36 I CA -2.042 59.188 61.300 -0.116 0.000 1.268 36 I CB 1.183 39.129 38.000 -0.090 0.000 1.387 36 I HN -0.314 nan 8.210 nan 0.000 0.478 37 P HA 0.065 nan 4.420 nan 0.000 0.269 37 P C -0.398 176.749 177.300 -0.256 0.000 1.215 37 P CA -0.080 62.744 63.100 -0.460 0.000 0.780 37 P CB 0.589 31.664 31.700 -1.042 0.000 0.898 38 T N -0.969 113.490 114.554 -0.158 0.000 2.940 38 T HA 0.468 4.814 4.350 -0.006 0.000 0.288 38 T C -2.186 172.499 174.700 -0.026 0.000 1.045 38 T CA -2.230 59.825 62.100 -0.075 0.000 1.018 38 T CB 1.154 69.998 68.868 -0.040 0.000 1.151 38 T HN 0.047 nan 8.240 nan 0.000 0.529 39 P HA 0.016 nan 4.420 nan 0.000 0.218 39 P C 1.658 178.994 177.300 0.060 0.000 1.149 39 P CA 0.196 63.308 63.100 0.020 0.000 0.817 39 P CB -0.012 31.695 31.700 0.012 0.000 0.785 40 L N -1.264 120.004 121.223 0.075 0.000 2.046 40 L HA -0.126 4.211 4.340 -0.006 0.000 0.208 40 L C 2.201 179.206 176.870 0.225 0.000 1.077 40 L CA 1.979 56.902 54.840 0.138 0.000 0.747 40 L CB -1.073 41.071 42.059 0.143 0.000 0.896 40 L HN -0.099 nan 8.230 nan 0.000 0.432 41 M N -1.030 118.706 119.600 0.227 0.000 2.213 41 M HA -0.097 4.379 4.480 -0.006 0.000 0.263 41 M C 2.114 178.598 176.300 0.307 0.000 1.062 41 M CA 1.569 57.047 55.300 0.297 0.000 1.105 41 M CB -0.910 31.815 32.600 0.208 0.000 1.385 41 M HN 0.458 nan 8.290 nan 0.000 0.417 42 G N -0.083 108.843 108.800 0.210 0.000 2.418 42 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.217 42 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.217 42 G C 1.329 176.325 174.900 0.159 0.000 1.158 42 G CA 1.058 46.277 45.100 0.198 0.000 0.771 42 G HN 0.552 nan 8.290 nan 0.000 0.545 43 E N -0.645 119.621 120.200 0.109 0.000 2.077 43 E HA -0.213 4.133 4.350 -0.006 0.000 0.193 43 E C 2.070 178.686 176.600 0.027 0.000 0.989 43 E CA 0.953 57.390 56.400 0.061 0.000 0.800 43 E CB -0.368 29.363 29.700 0.052 0.000 0.746 43 E HN 0.495 nan 8.360 nan 0.000 0.452 44 Y N 0.116 120.293 120.300 -0.205 0.000 2.114 44 Y HA -0.316 4.230 4.550 -0.006 0.000 0.282 44 Y C 1.720 177.440 175.900 -0.299 0.000 1.165 44 Y CA 2.132 59.958 58.100 -0.458 0.000 1.148 44 Y CB -0.580 37.272 38.460 -1.014 0.000 0.972 44 Y HN 0.137 nan 8.280 nan 0.000 0.504 45 Y N 0.060 120.279 120.300 -0.134 0.000 2.263 45 Y HA -0.104 4.442 4.550 -0.007 0.000 0.292 45 Y C 2.825 178.626 175.900 -0.165 0.000 1.130 45 Y CA 1.704 59.674 58.100 -0.217 0.000 1.179 45 Y CB -0.681 37.777 38.460 -0.003 0.000 0.998 45 Y HN 0.079 nan 8.280 nan 0.000 0.532 46 R N 0.462 121.000 120.500 0.065 0.000 2.120 46 R HA -0.185 4.151 4.340 -0.006 0.000 0.234 46 R C 1.908 178.199 176.300 -0.015 0.000 1.123 46 R CA 1.566 57.679 56.100 0.021 0.000 0.975 46 R CB -0.141 30.176 30.300 0.029 0.000 0.866 46 R HN 0.421 nan 8.270 nan 0.000 0.446 47 Q N -0.435 119.335 119.800 -0.050 0.000 2.291 47 Q HA -0.105 4.231 4.340 -0.006 0.000 0.205 47 Q C 1.058 177.033 176.000 -0.042 0.000 0.970 47 Q CA 1.115 56.890 55.803 -0.046 0.000 0.876 47 Q CB 0.222 28.924 28.738 -0.060 0.000 0.935 47 Q HN 0.285 nan 8.270 nan 0.000 0.455 48 R N -0.571 119.878 120.500 -0.085 0.000 2.507 48 R HA 0.271 4.607 4.340 -0.006 0.000 0.298 48 R C 1.240 177.528 176.300 -0.020 0.000 0.999 48 R CA 0.106 56.187 56.100 -0.032 0.000 1.082 48 R CB 0.500 30.699 30.300 -0.169 0.000 1.246 48 R HN 0.057 nan 8.270 nan 0.000 0.553 49 A N 0.970 123.784 122.820 -0.011 0.000 2.225 49 A HA -0.124 4.192 4.320 -0.006 0.000 0.215 49 A C 1.956 179.552 177.584 0.020 0.000 1.164 49 A CA 1.469 53.503 52.037 -0.006 0.000 0.710 49 A CB -0.223 18.777 19.000 0.000 0.000 0.780 49 A HN 0.353 nan 8.150 nan 0.000 0.473 50 S N -0.502 115.230 115.700 0.054 0.000 2.562 50 S HA 0.467 4.933 4.470 -0.006 0.000 0.221 50 S C 0.975 175.648 174.600 0.122 0.000 0.975 50 S CA 0.269 58.515 58.200 0.077 0.000 0.918 50 S CB -0.610 62.635 63.200 0.075 0.000 0.772 50 S HN 0.832 nan 8.310 nan 0.000 0.531 51 A N 1.156 124.053 122.820 0.129 0.000 2.483 51 A HA 0.571 4.887 4.320 -0.006 0.000 0.238 51 A C 1.615 179.250 177.584 0.086 0.000 1.070 51 A CA 0.052 52.194 52.037 0.174 0.000 0.770 51 A CB -0.428 18.555 19.000 -0.028 0.000 1.008 51 A HN 0.418 nan 8.150 nan 0.000 0.497 52 G N -0.082 108.830 108.800 0.187 0.000 2.442 52 G HA2 0.177 4.133 3.960 -0.006 0.000 0.219 52 G HA3 0.177 4.133 3.960 -0.006 0.000 0.219 52 G C 0.270 174.995 174.900 -0.292 0.000 1.141 52 G CA 1.649 46.823 45.100 0.123 0.000 0.763 52 G HN 1.161 nan 8.290 nan 0.000 0.554 53 L N -0.606 120.268 121.223 -0.582 0.000 2.565 53 L HA 0.525 4.861 4.340 -0.006 0.000 0.261 53 L C -1.359 175.213 176.870 -0.496 0.000 0.932 53 L CA -0.765 53.630 54.840 -0.743 0.000 0.878 53 L CB 1.790 42.989 42.059 -1.433 0.000 1.333 53 L HN -0.004 nan 8.230 nan 0.000 0.409 54 I N 5.685 126.066 120.570 -0.315 0.000 2.331 54 I HA 0.417 4.583 4.170 -0.006 0.000 0.292 54 I C -0.439 175.563 176.117 -0.191 0.000 0.998 54 I CA -0.395 60.762 61.300 -0.239 0.000 1.267 54 I CB 1.324 39.229 38.000 -0.159 0.000 1.386 54 I HN 0.494 nan 8.210 nan 0.000 0.476 55 I N 5.845 126.330 120.570 -0.141 0.000 2.355 55 I HA 0.171 4.337 4.170 -0.006 0.000 0.288 55 I C 0.672 176.763 176.117 -0.044 0.000 0.999 55 I CA -0.343 60.899 61.300 -0.098 0.000 1.163 55 I CB 1.676 39.652 38.000 -0.039 0.000 1.316 55 I HN 0.630 nan 8.210 nan 0.000 0.454 56 S N 5.470 121.104 115.700 -0.110 0.000 2.596 56 S HA 0.132 4.598 4.470 -0.006 0.000 0.260 56 S C 0.227 174.848 174.600 0.036 0.000 1.336 56 S CA -0.680 57.517 58.200 -0.004 0.000 0.993 56 S CB 0.607 63.668 63.200 -0.233 0.000 0.923 56 S HN 0.673 nan 8.310 nan 0.000 0.567 57 E N 0.764 121.090 120.200 0.211 0.000 2.422 57 E HA 0.362 4.708 4.350 -0.006 0.000 0.260 57 E C 0.214 176.695 176.600 -0.197 0.000 1.108 57 E CA -0.483 55.945 56.400 0.046 0.000 0.943 57 E CB 0.226 30.025 29.700 0.166 0.000 0.961 57 E HN 0.829 nan 8.360 nan 0.000 0.443 58 A N 2.502 125.010 122.820 -0.519 0.000 2.546 58 A HA 0.171 4.487 4.320 -0.006 0.000 0.243 58 A C -0.172 176.915 177.584 -0.828 0.000 1.063 58 A CA 0.202 51.613 52.037 -1.044 0.000 0.757 58 A CB -0.019 17.588 19.000 -2.322 0.000 0.991 58 A HN 0.576 nan 8.150 nan 0.000 0.503 59 T N 3.252 117.484 114.554 -0.537 0.000 2.848 59 T HA 0.415 4.761 4.350 -0.006 0.000 0.285 59 T C -0.395 174.450 174.700 0.243 0.000 0.995 59 T CA -0.376 61.704 62.100 -0.033 0.000 0.970 59 T CB 1.320 70.167 68.868 -0.035 0.000 0.976 59 T HN 0.700 nan 8.240 nan 0.000 0.441 60 Q N 1.949 122.016 119.800 0.444 0.000 2.300 60 Q HA 0.183 4.519 4.340 -0.006 0.000 0.280 60 Q C 1.494 177.645 176.000 0.251 0.000 1.033 60 Q CA 0.048 56.081 55.803 0.383 0.000 0.903 60 Q CB 0.292 29.225 28.738 0.325 0.000 1.195 60 Q HN 0.772 nan 8.270 nan 0.000 0.386 61 I N -1.517 119.093 120.570 0.066 0.000 3.419 61 I HA 0.138 4.304 4.170 -0.006 0.000 0.286 61 I C 0.234 176.338 176.117 -0.022 0.000 1.268 61 I CA 0.047 61.326 61.300 -0.034 0.000 1.414 61 I CB 0.141 37.934 38.000 -0.344 0.000 1.074 61 I HN 0.452 nan 8.210 nan 0.000 0.457 62 S N -0.499 115.125 115.700 -0.126 0.000 2.636 62 S HA 0.694 5.160 4.470 -0.006 0.000 0.268 62 S C 0.415 174.631 174.600 -0.640 0.000 1.159 62 S CA -0.315 57.594 58.200 -0.484 0.000 0.815 62 S CB 1.379 64.399 63.200 -0.300 0.000 1.130 62 S HN 0.081 nan 8.310 nan 0.000 0.471 63 A N 0.393 122.762 122.820 -0.751 0.000 1.929 63 A HA -0.012 4.304 4.320 -0.006 0.000 0.216 63 A C 2.063 179.507 177.584 -0.233 0.000 1.176 63 A CA 1.663 53.482 52.037 -0.363 0.000 0.628 63 A CB -1.048 17.814 19.000 -0.229 0.000 0.816 63 A HN 0.860 nan 8.150 nan 0.000 0.444 64 Q N -0.407 119.244 119.800 -0.247 0.000 2.226 64 Q HA -0.117 4.219 4.340 -0.006 0.000 0.204 64 Q C 2.015 177.756 176.000 -0.432 0.000 0.975 64 Q CA 1.251 56.930 55.803 -0.206 0.000 0.866 64 Q CB -0.287 28.401 28.738 -0.082 0.000 0.915 64 Q HN 0.614 nan 8.270 nan 0.000 0.440 65 A N 1.063 123.484 122.820 -0.665 0.000 2.067 65 A HA -0.092 4.224 4.320 -0.006 0.000 0.219 65 A C 1.087 178.332 177.584 -0.566 0.000 1.158 65 A CA 0.374 51.794 52.037 -1.028 0.000 0.661 65 A CB -0.296 18.294 19.000 -0.684 0.000 0.801 65 A HN 0.257 nan 8.150 nan 0.000 0.452 66 K N 0.043 120.268 120.400 -0.291 0.000 2.451 66 K HA 0.214 4.530 4.320 -0.006 0.000 0.280 66 K C 0.831 177.343 176.600 -0.147 0.000 1.020 66 K CA 0.631 56.841 56.287 -0.129 0.000 1.008 66 K CB 0.232 32.727 32.500 -0.009 0.000 0.917 66 K HN 0.167 nan 8.250 nan 0.000 0.478 67 G N 3.441 112.180 108.800 -0.102 0.000 3.215 67 G HA2 0.105 4.062 3.960 -0.006 0.000 0.236 67 G HA3 0.105 4.062 3.960 -0.006 0.000 0.236 67 G C -1.008 173.796 174.900 -0.160 0.000 1.029 67 G CA -0.014 45.003 45.100 -0.139 0.000 0.909 67 G HN 0.523 nan 8.290 nan 0.000 0.543 68 Y N 0.456 120.765 120.300 0.015 0.000 2.457 68 Y HA 0.681 5.227 4.550 -0.006 0.000 0.343 68 Y C 0.237 176.187 175.900 0.084 0.000 0.994 68 Y CA -1.661 56.484 58.100 0.075 0.000 1.031 68 Y CB 1.874 40.429 38.460 0.158 0.000 1.246 68 Y HN 0.122 nan 8.280 nan 0.000 0.449 69 A N 1.361 124.295 122.820 0.190 0.000 2.450 69 A HA 0.509 4.825 4.320 -0.006 0.000 0.255 69 A C 1.233 178.907 177.584 0.149 0.000 1.096 69 A CA 0.832 52.948 52.037 0.130 0.000 0.778 69 A CB -0.682 18.359 19.000 0.069 0.000 1.031 69 A HN 1.632 nan 8.150 nan 0.000 0.494 70 G N 0.852 109.726 108.800 0.124 0.000 2.232 70 G HA2 0.164 4.121 3.960 -0.006 0.000 0.226 70 G HA3 0.164 4.121 3.960 -0.006 0.000 0.226 70 G C 0.581 175.554 174.900 0.121 0.000 0.996 70 G CA 0.195 45.354 45.100 0.097 0.000 0.626 70 G HN 2.120 nan 8.290 nan 0.000 0.509 71 A N 2.145 125.084 122.820 0.198 0.000 2.401 71 A HA 0.707 5.023 4.320 -0.006 0.000 0.259 71 A C -1.289 176.432 177.584 0.229 0.000 1.103 71 A CA -0.550 51.631 52.037 0.239 0.000 0.789 71 A CB 0.623 19.868 19.000 0.409 0.000 1.035 71 A HN 0.289 nan 8.150 nan 0.000 0.491 72 P HA 0.436 nan 4.420 nan 0.000 0.278 72 P C 0.077 177.572 177.300 0.325 0.000 1.258 72 P CA -0.001 63.245 63.100 0.244 0.000 0.811 72 P CB 1.516 33.382 31.700 0.276 0.000 1.063 73 G N -0.012 108.948 108.800 0.268 0.000 2.600 73 G HA2 0.543 4.500 3.960 -0.006 0.000 0.303 73 G HA3 0.543 4.500 3.960 -0.006 0.000 0.303 73 G C -1.429 173.611 174.900 0.234 0.000 1.253 73 G CA -0.583 44.647 45.100 0.217 0.000 0.974 73 G HN 0.487 nan 8.290 nan 0.000 0.483 74 L N 0.100 121.404 121.223 0.136 0.000 2.980 74 L HA 0.409 4.745 4.340 -0.006 0.000 0.314 74 L C 0.540 177.463 176.870 0.088 0.000 1.303 74 L CA -0.527 54.397 54.840 0.139 0.000 0.785 74 L CB -0.369 41.720 42.059 0.050 0.000 1.190 74 L HN 0.801 nan 8.230 nan 0.000 0.567 75 H N -3.074 116.063 119.070 0.111 0.000 3.255 75 H HA 0.533 5.087 4.556 -0.002 0.000 0.256 75 H C 0.592 175.956 175.328 0.060 0.000 1.049 75 H CA 0.316 56.402 56.048 0.062 0.000 1.202 75 H CB 0.011 29.792 29.762 0.032 0.000 1.497 75 H HN 0.234 nan 8.280 nan 0.000 0.503 76 S N -0.040 115.590 115.700 -0.116 0.000 2.638 76 S HA 0.373 4.840 4.470 -0.006 0.000 0.298 76 S C -1.910 172.694 174.600 0.007 0.000 1.111 76 S CA -1.528 56.672 58.200 -0.000 0.000 1.027 76 S CB 2.682 65.869 63.200 -0.022 0.000 1.064 76 S HN -0.120 nan 8.310 nan 0.000 0.525 77 P HA -0.091 nan 4.420 nan 0.000 0.215 77 P C 0.966 178.274 177.300 0.013 0.000 1.157 77 P CA 1.337 64.450 63.100 0.022 0.000 0.874 77 P CB 0.005 31.717 31.700 0.019 0.000 0.790 78 E N -0.479 119.722 120.200 0.000 0.000 2.085 78 E HA -0.208 4.138 4.350 -0.006 0.000 0.194 78 E C 2.159 178.744 176.600 -0.024 0.000 0.994 78 E CA 1.297 57.689 56.400 -0.014 0.000 0.801 78 E CB -0.794 28.894 29.700 -0.019 0.000 0.743 78 E HN 0.398 nan 8.360 nan 0.000 0.453 79 Q N -0.120 119.666 119.800 -0.023 0.000 2.079 79 Q HA -0.068 4.268 4.340 -0.006 0.000 0.200 79 Q C 2.268 178.352 176.000 0.139 0.000 0.974 79 Q CA 1.098 56.902 55.803 0.001 0.000 0.840 79 Q CB -0.132 28.603 28.738 -0.005 0.000 0.898 79 Q HN 0.321 nan 8.270 nan 0.000 0.430 80 I N 0.673 121.328 120.570 0.142 0.000 2.208 80 I HA -0.302 3.864 4.170 -0.006 0.000 0.245 80 I C 2.414 178.604 176.117 0.123 0.000 1.097 80 I CA 1.046 62.451 61.300 0.175 0.000 1.363 80 I CB -0.429 37.628 38.000 0.095 0.000 1.051 80 I HN 0.180 nan 8.210 nan 0.000 0.413 81 A N 0.685 123.537 122.820 0.054 0.000 1.902 81 A HA -0.147 4.169 4.320 -0.006 0.000 0.217 81 A C 2.535 180.122 177.584 0.005 0.000 1.181 81 A CA 1.865 53.915 52.037 0.022 0.000 0.623 81 A CB -0.784 18.218 19.000 0.003 0.000 0.818 81 A HN 0.440 nan 8.150 nan 0.000 0.443 82 A N -1.462 121.339 122.820 -0.031 0.000 1.873 82 A HA -0.134 4.182 4.320 -0.006 0.000 0.215 82 A C 2.018 179.548 177.584 -0.091 0.000 1.186 82 A CA 1.224 53.195 52.037 -0.110 0.000 0.616 82 A CB -0.928 17.937 19.000 -0.225 0.000 0.823 82 A HN 0.747 nan 8.150 nan 0.000 0.442 83 W N 0.199 121.485 121.300 -0.022 0.000 2.374 83 W HA -0.099 4.556 4.660 -0.008 0.000 0.288 83 W C 2.302 178.693 176.519 -0.213 0.000 1.218 83 W CA 1.260 58.560 57.345 -0.076 0.000 1.245 83 W CB 0.049 29.520 29.460 0.020 0.000 1.126 83 W HN 0.243 nan 8.180 nan 0.000 0.545 84 K N 0.447 120.890 120.400 0.072 0.000 2.103 84 K HA -0.183 4.133 4.320 -0.006 0.000 0.207 84 K C 1.774 178.349 176.600 -0.042 0.000 1.048 84 K CA 1.367 57.636 56.287 -0.029 0.000 0.930 84 K CB -0.206 32.289 32.500 -0.007 0.000 0.716 84 K HN 0.167 nan 8.250 nan 0.000 0.444 85 K N 0.430 120.818 120.400 -0.020 0.000 2.155 85 K HA -0.019 4.297 4.320 -0.006 0.000 0.203 85 K C 2.071 178.655 176.600 -0.026 0.000 1.052 85 K CA 0.869 57.142 56.287 -0.022 0.000 0.948 85 K CB 0.015 32.504 32.500 -0.018 0.000 0.728 85 K HN 0.116 nan 8.250 nan 0.000 0.448 86 I N 1.371 121.935 120.570 -0.010 0.000 2.202 86 I HA -0.254 3.913 4.170 -0.006 0.000 0.242 86 I C 2.641 178.697 176.117 -0.102 0.000 1.091 86 I CA 1.576 62.887 61.300 0.019 0.000 1.368 86 I CB -0.671 37.419 38.000 0.151 0.000 1.058 86 I HN 0.305 nan 8.210 nan 0.000 0.410 87 T N -0.636 113.774 114.554 -0.241 0.000 2.821 87 T HA -0.083 4.263 4.350 -0.006 0.000 0.267 87 T C 1.997 176.430 174.700 -0.445 0.000 1.046 87 T CA 0.971 62.780 62.100 -0.485 0.000 1.139 87 T CB -0.471 68.020 68.868 -0.627 0.000 0.871 87 T HN 0.326 nan 8.240 nan 0.000 0.454 88 A N 1.822 124.534 122.820 -0.180 0.000 1.933 88 A HA 0.255 4.571 4.320 -0.006 0.000 0.218 88 A C 2.720 180.278 177.584 -0.043 0.000 1.175 88 A CA 1.624 53.634 52.037 -0.046 0.000 0.628 88 A CB -1.597 17.398 19.000 -0.009 0.000 0.814 88 A HN 0.616 nan 8.150 nan 0.000 0.444 89 G N -0.554 108.212 108.800 -0.057 0.000 2.418 89 G HA2 -0.111 3.845 3.960 -0.006 0.000 0.217 89 G HA3 -0.111 3.845 3.960 -0.006 0.000 0.217 89 G C 1.502 176.380 174.900 -0.036 0.000 1.158 89 G CA 1.234 46.320 45.100 -0.023 0.000 0.771 89 G HN 0.314 nan 8.290 nan 0.000 0.545 90 V N 0.417 120.265 119.914 -0.109 0.000 2.343 90 V HA -0.191 3.925 4.120 -0.006 0.000 0.247 90 V C 2.395 178.458 176.094 -0.052 0.000 1.051 90 V CA 2.150 64.380 62.300 -0.116 0.000 1.036 90 V CB -0.801 30.890 31.823 -0.221 0.000 0.654 90 V HN 0.555 nan 8.190 nan 0.000 0.451 91 H N -0.202 118.852 119.070 -0.026 0.000 2.428 91 H HA 0.017 4.570 4.556 -0.006 0.000 0.296 91 H C 2.276 177.596 175.328 -0.013 0.000 1.062 91 H CA 0.870 56.904 56.048 -0.023 0.000 1.350 91 H CB -0.054 29.691 29.762 -0.029 0.000 1.403 91 H HN 0.464 nan 8.280 nan 0.000 0.533 92 A N 0.918 123.797 122.820 0.099 0.000 2.019 92 A HA -0.138 4.178 4.320 -0.006 0.000 0.219 92 A C 1.687 179.297 177.584 0.043 0.000 1.164 92 A CA 1.323 53.394 52.037 0.056 0.000 0.644 92 A CB 0.069 19.089 19.000 0.034 0.000 0.805 92 A HN 0.265 nan 8.150 nan 0.000 0.449 93 E N 0.431 120.656 120.200 0.041 0.000 2.444 93 E HA 0.076 4.423 4.350 -0.006 0.000 0.191 93 E C -0.708 175.914 176.600 0.038 0.000 1.041 93 E CA 0.095 56.513 56.400 0.031 0.000 0.883 93 E CB -0.115 29.597 29.700 0.020 0.000 1.024 93 E HN 0.541 nan 8.360 nan 0.000 0.470 94 D N 0.157 120.591 120.400 0.055 0.000 2.746 94 D HA -0.149 4.487 4.640 -0.006 0.000 0.236 94 D C 0.501 176.836 176.300 0.058 0.000 1.129 94 D CA 1.299 55.331 54.000 0.054 0.000 0.691 94 D CB -1.508 39.310 40.800 0.031 0.000 1.077 94 D HN 0.333 nan 8.370 nan 0.000 0.432 95 G N -0.677 108.172 108.800 0.081 0.000 2.601 95 G HA2 0.763 4.719 3.960 -0.006 0.000 0.317 95 G HA3 0.763 4.719 3.960 -0.006 0.000 0.317 95 G C -0.312 174.650 174.900 0.103 0.000 1.246 95 G CA -0.877 44.254 45.100 0.051 0.000 1.012 95 G HN 0.069 nan 8.290 nan 0.000 0.494 96 R N -1.036 119.476 120.500 0.020 0.000 2.628 96 R HA 0.625 4.961 4.340 -0.006 0.000 0.288 96 R C -1.172 175.097 176.300 -0.051 0.000 0.980 96 R CA -0.529 55.590 56.100 0.032 0.000 0.891 96 R CB 2.592 32.868 30.300 -0.041 0.000 1.188 96 R HN 0.473 nan 8.270 nan 0.000 0.450 97 I N 1.154 121.722 120.570 -0.003 0.000 2.619 97 I HA 0.729 4.895 4.170 -0.006 0.000 0.292 97 I C -1.334 174.837 176.117 0.089 0.000 1.100 97 I CA -0.626 60.657 61.300 -0.028 0.000 1.043 97 I CB 1.866 39.816 38.000 -0.083 0.000 1.239 97 I HN 0.806 nan 8.210 nan 0.000 0.420 98 A N 6.319 129.123 122.820 -0.027 0.000 2.340 98 A HA 0.695 5.011 4.320 -0.006 0.000 0.331 98 A C -1.375 175.993 177.584 -0.360 0.000 1.140 98 A CA -0.564 51.417 52.037 -0.093 0.000 0.801 98 A CB 1.844 20.811 19.000 -0.056 0.000 1.234 98 A HN 0.587 nan 8.150 nan 0.000 0.469 99 V N 2.347 121.806 119.914 -0.758 0.000 2.394 99 V HA 0.376 4.492 4.120 -0.006 0.000 0.282 99 V C 0.077 175.837 176.094 -0.556 0.000 1.031 99 V CA -0.411 61.243 62.300 -1.078 0.000 0.881 99 V CB 1.245 31.818 31.823 -2.083 0.000 0.982 99 V HN 0.968 nan 8.190 nan 0.000 0.451 100 Q N 5.948 125.500 119.800 -0.413 0.000 2.279 100 Q HA 0.484 4.820 4.340 -0.006 0.000 0.256 100 Q C -1.413 174.444 176.000 -0.239 0.000 0.937 100 Q CA -0.429 55.215 55.803 -0.265 0.000 0.933 100 Q CB 1.096 29.674 28.738 -0.266 0.000 1.189 100 Q HN 0.801 nan 8.270 nan 0.000 0.417 101 L N 5.598 126.783 121.223 -0.065 0.000 2.307 101 L HA 0.626 4.962 4.340 -0.006 0.000 0.284 101 L C -0.638 176.446 176.870 0.356 0.000 1.023 101 L CA -0.917 53.973 54.840 0.084 0.000 0.810 101 L CB 0.764 42.906 42.059 0.138 0.000 1.231 101 L HN 0.700 nan 8.230 nan 0.000 0.423 102 W N 2.136 123.500 121.300 0.107 0.000 3.038 102 W HA 0.536 5.195 4.660 -0.001 0.000 0.347 102 W C -1.637 174.896 176.519 0.024 0.000 1.219 102 W CA -1.096 56.331 57.345 0.136 0.000 1.142 102 W CB 0.619 30.075 29.460 -0.007 0.000 1.484 102 W HN 0.426 nan 8.180 nan 0.000 0.586 103 H N 1.399 120.514 119.070 0.076 0.000 2.924 103 H HA 0.225 4.775 4.556 -0.011 0.000 0.333 103 H C 0.837 176.033 175.328 -0.220 0.000 0.979 103 H CA 0.394 56.342 56.048 -0.168 0.000 1.326 103 H CB 2.027 31.748 29.762 -0.068 0.000 1.600 103 H HN 0.591 nan 8.280 nan 0.000 0.520 104 T N 1.321 115.653 114.554 -0.370 0.000 2.962 104 T HA 0.124 4.471 4.350 -0.006 0.000 0.270 104 T C 1.417 176.233 174.700 0.194 0.000 1.088 104 T CA 0.840 62.831 62.100 -0.182 0.000 1.127 104 T CB -0.030 68.581 68.868 -0.429 0.000 0.883 104 T HN 0.858 nan 8.240 nan 0.000 0.493 105 G N 3.185 112.186 108.800 0.335 0.000 2.611 105 G HA2 -0.458 3.498 3.960 -0.006 0.000 0.301 105 G HA3 -0.458 3.498 3.960 -0.006 0.000 0.301 105 G C 0.867 175.830 174.900 0.104 0.000 1.233 105 G CA 0.819 46.051 45.100 0.220 0.000 0.993 105 G HN 0.844 nan 8.290 nan 0.000 0.553 106 R N 0.310 120.844 120.500 0.056 0.000 2.285 106 R HA 0.112 4.448 4.340 -0.006 0.000 0.213 106 R C 1.153 177.451 176.300 -0.003 0.000 1.068 106 R CA 1.212 57.318 56.100 0.010 0.000 1.004 106 R CB -0.151 30.140 30.300 -0.015 0.000 0.873 106 R HN 0.401 nan 8.270 nan 0.000 0.467 107 I N 1.862 122.446 120.570 0.023 0.000 2.204 107 I HA 0.189 4.356 4.170 -0.006 0.000 0.291 107 I C -0.103 175.971 176.117 -0.072 0.000 1.153 107 I CA 0.099 61.402 61.300 0.005 0.000 1.546 107 I CB -0.513 37.561 38.000 0.124 0.000 1.490 107 I HN 0.162 nan 8.210 nan 0.000 0.697 108 S N 3.433 119.081 115.700 -0.085 0.000 2.757 108 S HA 0.623 5.090 4.470 -0.006 0.000 0.285 108 S C -1.547 173.044 174.600 -0.016 0.000 1.196 108 S CA -0.469 57.670 58.200 -0.102 0.000 0.856 108 S CB 1.816 64.971 63.200 -0.076 0.000 1.212 108 S HN 0.665 nan 8.310 nan 0.000 0.516 109 H N -0.249 118.753 119.070 -0.113 0.000 2.894 109 H HA 0.461 5.015 4.556 -0.002 0.000 0.367 109 H C 0.957 176.250 175.328 -0.059 0.000 1.144 109 H CA 0.180 56.178 56.048 -0.082 0.000 1.180 109 H CB 1.834 31.544 29.762 -0.087 0.000 1.758 109 H HN 0.514 nan 8.280 nan 0.000 0.541 110 S N 1.715 117.165 115.700 -0.416 0.000 2.400 110 S HA -0.235 4.231 4.470 -0.006 0.000 0.232 110 S C 2.017 176.571 174.600 -0.077 0.000 1.025 110 S CA 1.381 59.447 58.200 -0.223 0.000 0.993 110 S CB -0.587 62.460 63.200 -0.256 0.000 0.808 110 S HN 0.640 nan 8.310 nan 0.000 0.478 111 S N 2.623 118.354 115.700 0.051 0.000 2.469 111 S HA -0.003 4.463 4.470 -0.006 0.000 0.238 111 S C 1.653 176.307 174.600 0.090 0.000 0.998 111 S CA 0.853 59.136 58.200 0.140 0.000 0.957 111 S CB -1.012 62.352 63.200 0.274 0.000 0.764 111 S HN 0.916 nan 8.310 nan 0.000 0.514 112 I N -2.783 117.836 120.570 0.082 0.000 4.025 112 I HA 0.373 4.539 4.170 -0.006 0.000 0.336 112 I C 0.057 176.181 176.117 0.012 0.000 1.390 112 I CA -0.674 60.652 61.300 0.044 0.000 1.099 112 I CB 0.066 38.094 38.000 0.046 0.000 1.049 112 I HN 0.041 nan 8.210 nan 0.000 0.394 113 Q N 2.418 122.215 119.800 -0.005 0.000 2.221 113 Q HA 0.485 4.821 4.340 -0.006 0.000 0.242 113 Q C -2.382 173.604 176.000 -0.022 0.000 0.940 113 Q CA -1.736 54.050 55.803 -0.028 0.000 0.896 113 Q CB 1.010 29.725 28.738 -0.039 0.000 1.226 113 Q HN 0.059 nan 8.270 nan 0.000 0.463 114 P HA 0.024 nan 4.420 nan 0.000 0.265 114 P C 0.428 177.717 177.300 -0.019 0.000 1.193 114 P CA 0.896 63.982 63.100 -0.024 0.000 0.765 114 P CB 0.360 32.040 31.700 -0.034 0.000 0.823 115 G N 2.913 111.706 108.800 -0.012 0.000 2.196 115 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.268 115 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.268 115 G C 0.931 175.823 174.900 -0.014 0.000 0.975 115 G CA 0.640 45.733 45.100 -0.011 0.000 0.648 115 G HN 1.081 nan 8.290 nan 0.000 0.538 116 G N -1.657 107.133 108.800 -0.016 0.000 2.160 116 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.251 116 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.251 116 G C 0.377 175.252 174.900 -0.041 0.000 1.008 116 G CA 1.273 46.360 45.100 -0.022 0.000 0.724 116 G HN 1.041 nan 8.290 nan 0.000 0.514 117 Q N -0.300 119.477 119.800 -0.039 0.000 2.237 117 Q HA 0.704 5.041 4.340 -0.006 0.000 0.219 117 Q C 0.822 176.786 176.000 -0.061 0.000 0.999 117 Q CA 0.096 55.871 55.803 -0.046 0.000 0.959 117 Q CB 0.694 29.412 28.738 -0.032 0.000 1.173 117 Q HN 0.880 nan 8.270 nan 0.000 0.527 118 A N 2.509 125.292 122.820 -0.061 0.000 2.498 118 A HA 0.346 4.662 4.320 -0.006 0.000 0.239 118 A C -1.886 175.671 177.584 -0.045 0.000 1.068 118 A CA -0.764 51.232 52.037 -0.068 0.000 0.766 118 A CB -0.652 18.312 19.000 -0.060 0.000 1.003 118 A HN 0.422 nan 8.150 nan 0.000 0.497 119 P HA 0.343 nan 4.420 nan 0.000 0.274 119 P C -0.216 177.089 177.300 0.009 0.000 1.256 119 P CA -0.098 62.996 63.100 -0.010 0.000 0.795 119 P CB 0.797 32.487 31.700 -0.016 0.000 1.038 120 V N -2.788 117.157 119.914 0.052 0.000 2.975 120 V HA 0.893 5.009 4.120 -0.006 0.000 0.318 120 V C -0.023 176.092 176.094 0.034 0.000 1.077 120 V CA -0.513 61.809 62.300 0.036 0.000 1.000 120 V CB 1.118 32.964 31.823 0.038 0.000 1.066 120 V HN 0.830 nan 8.190 nan 0.000 0.452 121 S N 0.474 116.180 115.700 0.010 0.000 2.724 121 S HA 0.723 5.190 4.470 -0.006 0.000 0.278 121 S C 0.880 175.427 174.600 -0.088 0.000 1.190 121 S CA 0.222 58.421 58.200 -0.002 0.000 0.860 121 S CB 0.981 64.156 63.200 -0.040 0.000 1.206 121 S HN 1.749 nan 8.310 nan 0.000 0.507 122 A N 0.735 123.346 122.820 -0.349 0.000 1.929 122 A HA 0.416 4.732 4.320 -0.006 0.000 0.216 122 A C 0.886 178.239 177.584 -0.385 0.000 1.176 122 A CA 1.335 52.876 52.037 -0.827 0.000 0.628 122 A CB -0.572 17.648 19.000 -1.299 0.000 0.816 122 A HN 0.678 nan 8.150 nan 0.000 0.444 123 S N -3.070 112.483 115.700 -0.245 0.000 2.661 123 S HA 0.611 5.077 4.470 -0.006 0.000 0.285 123 S C -0.268 174.273 174.600 -0.099 0.000 1.138 123 S CA -0.084 58.027 58.200 -0.149 0.000 0.855 123 S CB 1.822 64.940 63.200 -0.138 0.000 1.136 123 S HN 0.723 nan 8.310 nan 0.000 0.484 124 A N 1.815 124.591 122.820 -0.073 0.000 3.118 124 A HA 0.559 4.875 4.320 -0.006 0.000 0.256 124 A C -0.590 176.962 177.584 -0.052 0.000 1.667 124 A CA -0.086 51.917 52.037 -0.055 0.000 1.338 124 A CB -1.060 17.913 19.000 -0.044 0.000 1.127 124 A HN 0.563 nan 8.150 nan 0.000 0.634 125 L N 0.582 121.770 121.223 -0.058 0.000 2.381 125 L HA 0.343 4.679 4.340 -0.006 0.000 0.274 125 L C 0.098 176.940 176.870 -0.047 0.000 0.988 125 L CA -0.724 54.085 54.840 -0.052 0.000 0.824 125 L CB 1.847 43.871 42.059 -0.059 0.000 1.263 125 L HN 0.528 nan 8.230 nan 0.000 0.410 126 N N 1.194 119.871 118.700 -0.039 0.000 2.492 126 N HA 0.159 4.895 4.740 -0.006 0.000 0.262 126 N C 0.993 176.483 175.510 -0.033 0.000 1.202 126 N CA 0.367 53.396 53.050 -0.034 0.000 0.926 126 N CB 1.504 39.974 38.487 -0.027 0.000 1.078 126 N HN 0.787 nan 8.380 nan 0.000 0.454 127 A N 3.438 126.239 122.820 -0.032 0.000 2.172 127 A HA -0.094 4.223 4.320 -0.006 0.000 0.216 127 A C 0.452 178.022 177.584 -0.023 0.000 1.154 127 A CA 0.413 52.431 52.037 -0.032 0.000 0.701 127 A CB -0.388 18.592 19.000 -0.033 0.000 0.789 127 A HN 0.922 nan 8.150 nan 0.000 0.465 128 N N -0.466 118.223 118.700 -0.018 0.000 2.714 128 N HA -0.138 4.598 4.740 -0.006 0.000 0.252 128 N C 0.081 175.588 175.510 -0.005 0.000 1.014 128 N CA 1.526 54.569 53.050 -0.011 0.000 0.735 128 N CB -1.513 36.966 38.487 -0.012 0.000 0.924 128 N HN 0.658 nan 8.380 nan 0.000 0.540 129 T N -1.557 112.995 114.554 -0.004 0.000 2.598 129 T HA 0.681 5.027 4.350 -0.006 0.000 0.289 129 T C -0.926 173.772 174.700 -0.003 0.000 1.056 129 T CA -0.615 61.487 62.100 0.003 0.000 1.088 129 T CB 1.424 70.299 68.868 0.011 0.000 1.519 129 T HN 0.210 nan 8.240 nan 0.000 0.488 130 R N -0.038 120.461 120.500 -0.002 0.000 2.867 130 R HA 0.743 5.079 4.340 -0.006 0.000 0.268 130 R C -0.959 175.302 176.300 -0.065 0.000 1.014 130 R CA -0.908 55.175 56.100 -0.028 0.000 0.946 130 R CB 1.773 32.061 30.300 -0.020 0.000 1.208 130 R HN 0.614 nan 8.270 nan 0.000 0.477 131 T N -0.829 113.636 114.554 -0.148 0.000 2.858 131 T HA 0.465 4.811 4.350 -0.006 0.000 0.285 131 T C -0.870 173.699 174.700 -0.219 0.000 1.052 131 T CA -0.552 61.346 62.100 -0.336 0.000 1.009 131 T CB 1.592 70.104 68.868 -0.592 0.000 1.241 131 T HN 0.453 nan 8.240 nan 0.000 0.542 132 S N 1.387 116.966 115.700 -0.201 0.000 2.437 132 S HA 0.709 5.175 4.470 -0.006 0.000 0.305 132 S C -0.631 173.958 174.600 -0.019 0.000 1.109 132 S CA -0.697 57.495 58.200 -0.013 0.000 1.099 132 S CB 0.598 63.883 63.200 0.141 0.000 1.004 132 S HN 0.516 nan 8.310 nan 0.000 0.475 133 L N 2.277 123.471 121.223 -0.048 0.000 2.211 133 L HA 0.689 5.025 4.340 -0.006 0.000 0.259 133 L C 0.054 176.918 176.870 -0.010 0.000 1.031 133 L CA -1.240 53.573 54.840 -0.045 0.000 0.877 133 L CB 1.165 43.149 42.059 -0.124 0.000 1.457 133 L HN 0.390 nan 8.230 nan 0.000 0.466 134 R N 0.160 120.656 120.500 -0.008 0.000 2.686 134 R HA 0.339 4.675 4.340 -0.006 0.000 0.286 134 R C -1.485 174.810 176.300 -0.008 0.000 0.969 134 R CA -0.856 55.246 56.100 0.002 0.000 0.898 134 R CB 2.133 32.442 30.300 0.015 0.000 1.183 134 R HN 0.647 nan 8.270 nan 0.000 0.456 135 D N 0.629 121.026 120.400 -0.006 0.000 2.447 135 D HA -0.065 4.571 4.640 -0.006 0.000 0.265 135 D C 1.047 177.346 176.300 -0.003 0.000 1.250 135 D CA -0.498 53.497 54.000 -0.008 0.000 1.046 135 D CB 0.469 41.265 40.800 -0.007 0.000 1.095 135 D HN 0.526 nan 8.370 nan 0.000 0.555 136 E N -0.235 119.963 120.200 -0.003 0.000 2.331 136 E HA -0.250 4.096 4.350 -0.006 0.000 0.199 136 E C 0.186 176.787 176.600 0.000 0.000 1.008 136 E CA 0.920 57.319 56.400 -0.000 0.000 0.843 136 E CB -0.539 29.161 29.700 -0.000 0.000 0.761 136 E HN 0.397 nan 8.360 nan 0.000 0.507 137 N N 0.332 119.032 118.700 0.000 0.000 2.230 137 N HA 0.105 4.841 4.740 -0.006 0.000 0.202 137 N C 0.832 176.343 175.510 0.001 0.000 1.119 137 N CA 0.732 53.782 53.050 0.000 0.000 0.851 137 N CB 1.186 39.673 38.487 0.000 0.000 0.990 137 N HN 0.424 nan 8.380 nan 0.000 0.497 138 G N 0.965 109.766 108.800 0.002 0.000 2.143 138 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.249 138 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.249 138 G C -0.096 174.808 174.900 0.006 0.000 0.981 138 G CA -0.285 44.817 45.100 0.003 0.000 0.665 138 G HN 0.270 nan 8.290 nan 0.000 0.528 139 N N 0.893 119.598 118.700 0.007 0.000 2.518 139 N HA 0.578 5.314 4.740 -0.006 0.000 0.283 139 N C 0.621 176.143 175.510 0.020 0.000 1.119 139 N CA 0.499 53.556 53.050 0.013 0.000 0.983 139 N CB 1.425 39.918 38.487 0.011 0.000 1.139 139 N HN 0.653 nan 8.380 nan 0.000 0.465 140 A N 2.293 125.134 122.820 0.036 0.000 2.498 140 A HA 0.422 4.738 4.320 -0.006 0.000 0.239 140 A C 0.448 178.050 177.584 0.030 0.000 1.068 140 A CA 0.014 52.079 52.037 0.047 0.000 0.766 140 A CB -0.325 18.730 19.000 0.090 0.000 1.003 140 A HN 0.724 nan 8.150 nan 0.000 0.497 141 I N -0.688 119.889 120.570 0.011 0.000 2.827 141 I HA 0.593 4.759 4.170 -0.006 0.000 0.298 141 I C -0.657 175.443 176.117 -0.029 0.000 1.235 141 I CA -1.247 60.048 61.300 -0.008 0.000 1.021 141 I CB 1.951 39.937 38.000 -0.024 0.000 1.259 141 I HN 0.417 nan 8.210 nan 0.000 0.427 142 R N 3.061 123.545 120.500 -0.028 0.000 2.349 142 R HA 0.737 5.073 4.340 -0.006 0.000 0.299 142 R C -0.913 175.345 176.300 -0.069 0.000 1.027 142 R CA -0.813 55.262 56.100 -0.042 0.000 0.958 142 R CB 2.153 32.444 30.300 -0.014 0.000 1.047 142 R HN 0.622 nan 8.270 nan 0.000 0.468 143 V N 2.670 122.523 119.914 -0.103 0.000 2.888 143 V HA 0.206 4.323 4.120 -0.006 0.000 0.309 143 V C -0.995 175.052 176.094 -0.077 0.000 1.114 143 V CA -0.942 61.282 62.300 -0.128 0.000 0.940 143 V CB 2.534 34.182 31.823 -0.291 0.000 1.021 143 V HN 0.662 nan 8.190 nan 0.000 0.426 144 D N 3.349 123.736 120.400 -0.022 0.000 2.443 144 D HA 0.205 4.841 4.640 -0.006 0.000 0.239 144 D C 0.455 176.797 176.300 0.070 0.000 1.136 144 D CA 0.455 54.465 54.000 0.016 0.000 0.879 144 D CB 1.223 42.038 40.800 0.026 0.000 1.195 144 D HN 0.839 nan 8.370 nan 0.000 0.443 145 T N -0.659 113.916 114.554 0.035 0.000 2.918 145 T HA 0.220 4.566 4.350 -0.006 0.000 0.302 145 T C 0.442 175.159 174.700 0.030 0.000 1.045 145 T CA -0.682 61.441 62.100 0.038 0.000 1.114 145 T CB 0.512 69.372 68.868 -0.012 0.000 0.965 145 T HN 0.124 nan 8.240 nan 0.000 0.540 146 T N 3.062 117.610 114.554 -0.011 0.000 2.897 146 T HA 0.283 4.629 4.350 -0.006 0.000 0.294 146 T C 0.600 175.262 174.700 -0.064 0.000 1.004 146 T CA -0.446 61.600 62.100 -0.091 0.000 1.106 146 T CB 0.555 69.295 68.868 -0.213 0.000 0.949 146 T HN 0.749 nan 8.240 nan 0.000 0.520 147 T N 6.678 121.196 114.554 -0.060 0.000 2.902 147 T HA 0.197 4.543 4.350 -0.006 0.000 0.301 147 T C -1.810 172.859 174.700 -0.051 0.000 1.012 147 T CA -0.695 61.376 62.100 -0.048 0.000 1.151 147 T CB 0.271 69.114 68.868 -0.043 0.000 0.946 147 T HN 0.442 nan 8.240 nan 0.000 0.542 148 P HA 0.286 nan 4.420 nan 0.000 0.278 148 P C -0.596 176.681 177.300 -0.037 0.000 1.258 148 P CA -0.832 62.245 63.100 -0.038 0.000 0.811 148 P CB 1.044 32.725 31.700 -0.032 0.000 1.063 149 R N 1.012 121.494 120.500 -0.030 0.000 2.346 149 R HA 0.584 4.920 4.340 -0.006 0.000 0.311 149 R C -0.404 175.880 176.300 -0.028 0.000 0.983 149 R CA -0.675 55.409 56.100 -0.028 0.000 0.880 149 R CB 0.762 31.049 30.300 -0.021 0.000 1.100 149 R HN 0.547 nan 8.270 nan 0.000 0.453 150 A N 5.492 128.291 122.820 -0.034 0.000 2.450 150 A HA 0.221 4.537 4.320 -0.006 0.000 0.255 150 A C 0.082 177.654 177.584 -0.019 0.000 1.096 150 A CA -0.434 51.577 52.037 -0.043 0.000 0.778 150 A CB 0.173 19.143 19.000 -0.051 0.000 1.031 150 A HN 0.786 nan 8.150 nan 0.000 0.494 151 L N 2.733 123.955 121.223 -0.002 0.000 2.490 151 L HA 0.071 4.407 4.340 -0.006 0.000 0.274 151 L C 0.735 177.612 176.870 0.012 0.000 1.201 151 L CA -0.094 54.758 54.840 0.020 0.000 0.869 151 L CB 0.309 42.411 42.059 0.072 0.000 1.123 151 L HN 0.668 nan 8.230 nan 0.000 0.484 152 E N 2.672 122.873 120.200 0.003 0.000 2.373 152 E HA 0.019 4.365 4.350 -0.006 0.000 0.263 152 E C 0.944 177.544 176.600 -0.000 0.000 1.073 152 E CA -0.236 56.167 56.400 0.004 0.000 0.894 152 E CB 1.353 31.054 29.700 0.002 0.000 1.008 152 E HN 0.580 nan 8.360 nan 0.000 0.420 153 L N 1.869 123.102 121.223 0.018 0.000 2.013 153 L HA -0.255 4.082 4.340 -0.006 0.000 0.212 153 L C 1.567 178.439 176.870 0.003 0.000 1.073 153 L CA 1.980 56.836 54.840 0.026 0.000 0.753 153 L CB -0.178 41.926 42.059 0.075 0.000 0.890 153 L HN 0.549 nan 8.230 nan 0.000 0.432 154 D N -1.595 118.811 120.400 0.011 0.000 2.378 154 D HA -0.169 4.467 4.640 -0.006 0.000 0.227 154 D C 1.453 177.747 176.300 -0.009 0.000 1.012 154 D CA 0.587 54.591 54.000 0.007 0.000 0.905 154 D CB -0.136 40.672 40.800 0.013 0.000 0.895 154 D HN 0.451 nan 8.370 nan 0.000 0.532 155 E N -0.657 119.527 120.200 -0.026 0.000 2.364 155 E HA 0.065 4.412 4.350 -0.006 0.000 0.196 155 E C 1.482 178.043 176.600 -0.064 0.000 0.990 155 E CA -0.174 56.207 56.400 -0.032 0.000 0.886 155 E CB 0.177 29.863 29.700 -0.024 0.000 0.866 155 E HN 0.174 nan 8.360 nan 0.000 0.493 156 I N 1.449 121.948 120.570 -0.118 0.000 2.208 156 I HA -0.193 3.973 4.170 -0.006 0.000 0.245 156 I C -0.964 175.084 176.117 -0.115 0.000 1.097 156 I CA 1.266 62.441 61.300 -0.209 0.000 1.363 156 I CB -1.312 36.413 38.000 -0.459 0.000 1.051 156 I HN 0.050 nan 8.210 nan 0.000 0.413 157 P HA -0.122 nan 4.420 nan 0.000 0.218 157 P C 1.727 179.028 177.300 0.002 0.000 1.148 157 P CA 1.721 64.817 63.100 -0.006 0.000 0.822 157 P CB -0.236 31.471 31.700 0.011 0.000 0.784 158 G N -0.361 108.434 108.800 -0.008 0.000 2.422 158 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.218 158 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.218 158 G C 1.396 176.302 174.900 0.011 0.000 1.140 158 G CA 0.391 45.492 45.100 0.002 0.000 0.775 158 G HN 0.137 nan 8.290 nan 0.000 0.545 159 I N 1.018 121.585 120.570 -0.004 0.000 2.202 159 I HA -0.099 4.067 4.170 -0.006 0.000 0.242 159 I C 2.974 179.181 176.117 0.150 0.000 1.091 159 I CA 0.692 62.008 61.300 0.028 0.000 1.368 159 I CB -1.201 36.768 38.000 -0.051 0.000 1.058 159 I HN 0.029 nan 8.210 nan 0.000 0.410 160 V N 1.538 121.517 119.914 0.108 0.000 2.332 160 V HA -0.295 3.821 4.120 -0.006 0.000 0.248 160 V C 2.311 178.503 176.094 0.163 0.000 1.055 160 V CA 2.253 64.643 62.300 0.150 0.000 1.038 160 V CB -1.102 30.756 31.823 0.058 0.000 0.651 160 V HN 0.444 nan 8.190 nan 0.000 0.450 161 N N 0.264 119.022 118.700 0.096 0.000 2.244 161 N HA -0.170 4.566 4.740 -0.006 0.000 0.183 161 N C 1.475 177.031 175.510 0.077 0.000 1.016 161 N CA 1.460 54.556 53.050 0.077 0.000 0.866 161 N CB -0.182 38.332 38.487 0.045 0.000 0.980 161 N HN 0.448 nan 8.380 nan 0.000 0.430 162 D N -0.589 119.843 120.400 0.053 0.000 2.144 162 D HA -0.121 4.516 4.640 -0.006 0.000 0.200 162 D C 1.480 177.775 176.300 -0.010 0.000 0.978 162 D CA 0.791 54.784 54.000 -0.011 0.000 0.833 162 D CB -0.345 40.405 40.800 -0.083 0.000 0.961 162 D HN 0.302 nan 8.370 nan 0.000 0.470 163 F N 1.232 121.211 119.950 0.049 0.000 2.134 163 F HA -0.070 4.454 4.527 -0.005 0.000 0.299 163 F C 2.552 178.378 175.800 0.044 0.000 1.097 163 F CA 0.906 58.936 58.000 0.051 0.000 1.264 163 F CB -0.261 38.761 39.000 0.037 0.000 1.001 163 F HN -0.157 nan 8.300 nan 0.000 0.479 164 R N 0.221 120.858 120.500 0.230 0.000 2.083 164 R HA -0.259 4.077 4.340 -0.006 0.000 0.237 164 R C 2.269 178.630 176.300 0.101 0.000 1.137 164 R CA 1.982 58.167 56.100 0.143 0.000 0.951 164 R CB -0.441 29.920 30.300 0.103 0.000 0.851 164 R HN 0.220 nan 8.270 nan 0.000 0.434 165 Q N 0.320 120.167 119.800 0.079 0.000 2.084 165 Q HA -0.076 4.260 4.340 -0.006 0.000 0.202 165 Q C 1.827 177.858 176.000 0.051 0.000 0.978 165 Q CA 2.230 58.064 55.803 0.052 0.000 0.844 165 Q CB -0.349 28.415 28.738 0.044 0.000 0.898 165 Q HN 0.451 nan 8.270 nan 0.000 0.426 166 A N -0.670 122.187 122.820 0.062 0.000 1.933 166 A HA -0.118 4.199 4.320 -0.006 0.000 0.218 166 A C 2.270 179.886 177.584 0.053 0.000 1.175 166 A CA 1.591 53.662 52.037 0.056 0.000 0.628 166 A CB -0.740 18.284 19.000 0.039 0.000 0.814 166 A HN 0.278 nan 8.150 nan 0.000 0.444 167 V N -0.339 119.630 119.914 0.092 0.000 2.427 167 V HA -0.203 3.913 4.120 -0.006 0.000 0.248 167 V C 3.022 179.133 176.094 0.029 0.000 1.051 167 V CA 1.756 64.130 62.300 0.123 0.000 1.048 167 V CB -1.015 30.925 31.823 0.195 0.000 0.666 167 V HN 0.614 nan 8.190 nan 0.000 0.456 168 A N 0.486 123.301 122.820 -0.009 0.000 1.902 168 A HA -0.213 4.103 4.320 -0.006 0.000 0.217 168 A C 2.040 179.550 177.584 -0.123 0.000 1.181 168 A CA 1.981 53.954 52.037 -0.106 0.000 0.623 168 A CB -0.599 18.369 19.000 -0.053 0.000 0.818 168 A HN 0.597 nan 8.150 nan 0.000 0.443 169 N N 0.588 119.264 118.700 -0.040 0.000 2.188 169 N HA -0.072 4.664 4.740 -0.006 0.000 0.184 169 N C 1.861 177.374 175.510 0.006 0.000 1.018 169 N CA 1.498 54.542 53.050 -0.010 0.000 0.858 169 N CB -0.648 37.863 38.487 0.039 0.000 0.989 169 N HN 0.460 nan 8.380 nan 0.000 0.426 170 A N 1.432 124.267 122.820 0.024 0.000 1.908 170 A HA -0.167 4.149 4.320 -0.006 0.000 0.218 170 A C 2.275 179.909 177.584 0.084 0.000 1.181 170 A CA 1.447 53.580 52.037 0.161 0.000 0.627 170 A CB -0.531 18.528 19.000 0.097 0.000 0.818 170 A HN 0.265 nan 8.150 nan 0.000 0.445 171 R N -0.301 120.010 120.500 -0.314 0.000 2.073 171 R HA -0.185 4.152 4.340 -0.006 0.000 0.234 171 R C 2.216 178.325 176.300 -0.318 0.000 1.134 171 R CA 1.869 57.521 56.100 -0.747 0.000 0.952 171 R CB -0.300 29.184 30.300 -1.361 0.000 0.850 171 R HN 0.710 nan 8.270 nan 0.000 0.433 172 E N -0.332 119.741 120.200 -0.212 0.000 2.150 172 E HA -0.127 4.219 4.350 -0.006 0.000 0.193 172 E C 1.480 178.044 176.600 -0.061 0.000 0.985 172 E CA 0.924 57.254 56.400 -0.117 0.000 0.814 172 E CB -0.040 29.611 29.700 -0.082 0.000 0.752 172 E HN 0.486 nan 8.360 nan 0.000 0.466 173 A N 0.104 122.905 122.820 -0.031 0.000 2.216 173 A HA 0.116 4.432 4.320 -0.006 0.000 0.214 173 A C 1.781 179.256 177.584 -0.182 0.000 1.160 173 A CA 1.125 53.131 52.037 -0.052 0.000 0.725 173 A CB -0.557 18.464 19.000 0.035 0.000 0.784 173 A HN 0.511 nan 8.150 nan 0.000 0.472 174 G N -2.546 106.196 108.800 -0.097 0.000 2.157 174 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.239 174 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.239 174 G C -0.019 174.894 174.900 0.023 0.000 0.982 174 G CA -0.029 45.051 45.100 -0.034 0.000 0.650 174 G HN 0.285 nan 8.290 nan 0.000 0.527 175 F N 1.521 121.537 119.950 0.110 0.000 2.506 175 F HA 0.332 4.855 4.527 -0.006 0.000 0.351 175 F C 1.584 177.543 175.800 0.265 0.000 1.136 175 F CA 0.180 58.246 58.000 0.110 0.000 1.298 175 F CB 0.621 39.633 39.000 0.020 0.000 1.145 175 F HN -0.006 nan 8.300 nan 0.000 0.593 176 D N 1.769 122.396 120.400 0.378 0.000 2.249 176 D HA 0.103 4.739 4.640 -0.006 0.000 0.205 176 D C 0.366 176.697 176.300 0.052 0.000 0.962 176 D CA 1.188 55.321 54.000 0.222 0.000 0.860 176 D CB 0.448 41.334 40.800 0.144 0.000 0.955 176 D HN 0.231 nan 8.370 nan 0.000 0.505 177 L N -0.664 120.593 121.223 0.057 0.000 2.630 177 L HA 0.460 4.796 4.340 -0.006 0.000 0.258 177 L C -1.046 175.787 176.870 -0.062 0.000 1.072 177 L CA -0.966 53.807 54.840 -0.111 0.000 0.885 177 L CB 2.767 44.791 42.059 -0.059 0.000 1.502 177 L HN -0.391 nan 8.230 nan 0.000 0.406 178 V N 0.264 120.099 119.914 -0.131 0.000 2.789 178 V HA 0.436 4.553 4.120 -0.006 0.000 0.311 178 V C -0.974 175.014 176.094 -0.177 0.000 1.073 178 V CA -0.517 61.704 62.300 -0.132 0.000 0.921 178 V CB 2.141 33.951 31.823 -0.022 0.000 1.009 178 V HN 0.767 nan 8.190 nan 0.000 0.426 179 E N 3.881 123.989 120.200 -0.154 0.000 2.185 179 E HA 0.523 4.870 4.350 -0.006 0.000 0.261 179 E C -1.400 175.149 176.600 -0.085 0.000 0.879 179 E CA -0.651 55.663 56.400 -0.142 0.000 0.756 179 E CB 1.413 31.107 29.700 -0.010 0.000 1.152 179 E HN 0.636 nan 8.360 nan 0.000 0.416 180 L N 4.130 125.303 121.223 -0.085 0.000 2.360 180 L HA 0.154 4.491 4.340 -0.006 0.000 0.276 180 L C 0.456 177.360 176.870 0.057 0.000 1.121 180 L CA -0.481 54.360 54.840 0.002 0.000 0.845 180 L CB 0.330 42.322 42.059 -0.111 0.000 1.143 180 L HN 0.536 nan 8.230 nan 0.000 0.452 181 H N 2.958 122.077 119.070 0.082 0.000 3.014 181 H HA 0.079 4.632 4.556 -0.005 0.000 0.266 181 H C 0.306 175.705 175.328 0.119 0.000 1.455 181 H CA -0.076 56.024 56.048 0.087 0.000 1.402 181 H CB 0.754 30.635 29.762 0.198 0.000 1.626 181 H HN 0.540 nan 8.280 nan 0.000 0.520 182 S N 3.066 118.897 115.700 0.218 0.000 2.506 182 S HA 0.595 5.062 4.470 -0.006 0.000 0.245 182 S C -0.031 174.571 174.600 0.003 0.000 1.088 182 S CA 0.067 58.329 58.200 0.104 0.000 1.099 182 S CB -0.647 62.545 63.200 -0.014 0.000 0.805 182 S HN 0.742 nan 8.310 nan 0.000 0.461 183 A N 0.035 122.932 122.820 0.130 0.000 2.507 183 A HA 0.717 5.033 4.320 -0.006 0.000 0.284 183 A C 0.013 177.688 177.584 0.152 0.000 1.281 183 A CA -0.535 51.384 52.037 -0.196 0.000 0.744 183 A CB 0.104 18.812 19.000 -0.488 0.000 1.332 183 A HN 0.678 nan 8.150 nan 0.000 0.454 184 H N -1.013 118.074 119.070 0.028 0.000 2.822 184 H HA -0.220 4.332 4.556 -0.007 0.000 0.295 184 H C 1.248 176.574 175.328 -0.003 0.000 1.151 184 H CA 1.138 57.283 56.048 0.163 0.000 1.151 184 H CB -1.353 28.661 29.762 0.419 0.000 1.343 184 H HN 2.287 nan 8.280 nan 0.000 0.382 185 G N -1.655 107.354 108.800 0.348 0.000 2.143 185 G HA2 -0.357 3.599 3.960 -0.006 0.000 0.248 185 G HA3 -0.357 3.599 3.960 -0.006 0.000 0.248 185 G C -0.025 174.740 174.900 -0.225 0.000 0.991 185 G CA 0.536 45.620 45.100 -0.026 0.000 0.689 185 G HN 0.512 nan 8.290 nan 0.000 0.522 186 Y N -1.307 119.100 120.300 0.179 0.000 2.356 186 Y HA 0.569 5.114 4.550 -0.008 0.000 0.341 186 Y C 1.805 177.789 175.900 0.140 0.000 1.343 186 Y CA -0.527 57.626 58.100 0.088 0.000 1.570 186 Y CB -0.146 38.292 38.460 -0.037 0.000 1.558 186 Y HN 0.034 nan 8.280 nan 0.000 0.557 187 L N 0.481 121.897 121.223 0.321 0.000 2.011 187 L HA -0.299 4.037 4.340 -0.006 0.000 0.225 187 L C 1.886 178.946 176.870 0.316 0.000 1.084 187 L CA 1.910 56.910 54.840 0.267 0.000 0.791 187 L CB -1.019 41.132 42.059 0.154 0.000 0.898 187 L HN 0.717 nan 8.230 nan 0.000 0.440 188 L N -1.781 119.608 121.223 0.277 0.000 2.046 188 L HA -0.283 4.053 4.340 -0.006 0.000 0.208 188 L C 2.595 179.642 176.870 0.296 0.000 1.077 188 L CA 1.812 56.777 54.840 0.209 0.000 0.747 188 L CB -0.851 41.277 42.059 0.115 0.000 0.896 188 L HN 0.509 nan 8.230 nan 0.000 0.432 189 H N -0.296 118.871 119.070 0.162 0.000 2.462 189 H HA -0.136 4.416 4.556 -0.007 0.000 0.292 189 H C 2.306 177.712 175.328 0.130 0.000 1.049 189 H CA 0.846 56.968 56.048 0.123 0.000 1.334 189 H CB 0.393 30.203 29.762 0.080 0.000 1.404 189 H HN 0.413 nan 8.280 nan 0.000 0.544 190 Q N -0.383 119.530 119.800 0.189 0.000 2.124 190 Q HA -0.158 4.178 4.340 -0.006 0.000 0.202 190 Q C 1.707 177.733 176.000 0.044 0.000 0.977 190 Q CA 1.590 57.424 55.803 0.052 0.000 0.850 190 Q CB 0.033 28.812 28.738 0.068 0.000 0.901 190 Q HN 0.433 nan 8.270 nan 0.000 0.429 191 F N -0.123 119.857 119.950 0.050 0.000 2.234 191 F HA -0.077 4.443 4.527 -0.011 0.000 0.296 191 F C 1.852 177.701 175.800 0.082 0.000 1.089 191 F CA 0.763 58.802 58.000 0.065 0.000 1.343 191 F CB -0.056 38.995 39.000 0.084 0.000 1.040 191 F HN 0.010 nan 8.300 nan 0.000 0.498 192 L N -1.119 120.281 121.223 0.296 0.000 2.093 192 L HA -0.133 4.203 4.340 -0.006 0.000 0.208 192 L C 1.295 178.259 176.870 0.156 0.000 1.085 192 L CA 0.733 55.717 54.840 0.239 0.000 0.755 192 L CB -0.480 41.759 42.059 0.300 0.000 0.904 192 L HN -0.020 nan 8.230 nan 0.000 0.435 193 S N 0.136 115.883 115.700 0.078 0.000 2.489 193 S HA 0.187 4.653 4.470 -0.006 0.000 0.277 193 S C -1.350 173.237 174.600 -0.022 0.000 1.230 193 S CA -1.601 56.597 58.200 -0.004 0.000 1.053 193 S CB 1.008 64.116 63.200 -0.153 0.000 0.955 193 S HN -0.023 nan 8.310 nan 0.000 0.488 194 P HA -0.077 nan 4.420 nan 0.000 0.223 194 P C 1.343 178.620 177.300 -0.039 0.000 1.151 194 P CA 0.862 63.949 63.100 -0.021 0.000 0.787 194 P CB -0.146 31.549 31.700 -0.008 0.000 0.788 195 S N 0.117 115.791 115.700 -0.043 0.000 2.428 195 S HA -0.062 4.404 4.470 -0.006 0.000 0.230 195 S C 1.890 176.450 174.600 -0.066 0.000 1.014 195 S CA 1.332 59.504 58.200 -0.048 0.000 0.957 195 S CB -1.187 61.988 63.200 -0.041 0.000 0.784 195 S HN 0.299 nan 8.310 nan 0.000 0.499 196 S N 0.160 115.808 115.700 -0.088 0.000 2.540 196 S HA 0.302 4.769 4.470 -0.006 0.000 0.222 196 S C 0.203 174.718 174.600 -0.142 0.000 1.008 196 S CA -0.560 57.576 58.200 -0.108 0.000 0.939 196 S CB -0.286 62.842 63.200 -0.120 0.000 0.865 196 S HN 0.418 nan 8.310 nan 0.000 0.499 197 N N 1.982 120.604 118.700 -0.131 0.000 2.518 197 N HA 0.310 5.046 4.740 -0.006 0.000 0.254 197 N C -0.587 174.858 175.510 -0.110 0.000 0.979 197 N CA -0.158 52.790 53.050 -0.170 0.000 0.930 197 N CB 1.432 39.825 38.487 -0.155 0.000 1.152 197 N HN 0.308 nan 8.380 nan 0.000 0.505 198 Q N 1.798 121.532 119.800 -0.110 0.000 2.157 198 Q HA 0.253 4.589 4.340 -0.006 0.000 0.229 198 Q C -0.183 175.782 176.000 -0.058 0.000 0.827 198 Q CA -0.312 55.449 55.803 -0.070 0.000 1.055 198 Q CB 0.990 29.691 28.738 -0.061 0.000 1.157 198 Q HN 0.355 nan 8.270 nan 0.000 0.482 199 R N 0.734 121.193 120.500 -0.068 0.000 2.734 199 R HA 0.035 4.371 4.340 -0.006 0.000 0.266 199 R C 1.131 177.432 176.300 0.002 0.000 1.044 199 R CA 0.863 56.946 56.100 -0.029 0.000 1.128 199 R CB 0.310 30.605 30.300 -0.007 0.000 1.010 199 R HN 0.112 nan 8.270 nan 0.000 0.461 200 T N -3.262 111.301 114.554 0.015 0.000 3.085 200 T HA 0.040 4.386 4.350 -0.006 0.000 0.264 200 T C 0.126 174.846 174.700 0.033 0.000 1.019 200 T CA -0.434 61.676 62.100 0.016 0.000 0.910 200 T CB -0.172 68.701 68.868 0.008 0.000 1.059 200 T HN 0.647 nan 8.240 nan 0.000 0.542 201 D N 1.247 121.686 120.400 0.065 0.000 2.539 201 D HA 0.079 4.715 4.640 -0.006 0.000 0.280 201 D C 1.499 177.840 176.300 0.068 0.000 1.208 201 D CA -0.740 53.311 54.000 0.086 0.000 1.088 201 D CB 0.295 41.184 40.800 0.149 0.000 1.149 201 D HN 0.097 nan 8.370 nan 0.000 0.596 202 Q N -0.869 118.951 119.800 0.034 0.000 2.515 202 Q HA -0.118 4.218 4.340 -0.006 0.000 0.212 202 Q C 0.093 175.940 176.000 -0.255 0.000 0.970 202 Q CA 0.932 56.662 55.803 -0.122 0.000 0.941 202 Q CB -0.525 28.088 28.738 -0.208 0.000 0.998 202 Q HN 0.617 nan 8.270 nan 0.000 0.518 203 Y N 0.106 120.464 120.300 0.098 0.000 2.507 203 Y HA 0.493 5.042 4.550 -0.002 0.000 0.254 203 Y C 0.983 176.969 175.900 0.143 0.000 1.171 203 Y CA 0.006 58.211 58.100 0.176 0.000 1.238 203 Y CB 1.240 39.886 38.460 0.310 0.000 1.148 203 Y HN 0.178 nan 8.280 nan 0.000 0.525 204 G N -1.593 107.295 108.800 0.146 0.000 2.660 204 G HA2 0.538 4.494 3.960 -0.006 0.000 0.294 204 G HA3 0.538 4.494 3.960 -0.006 0.000 0.294 204 G C 0.103 175.018 174.900 0.025 0.000 1.369 204 G CA -0.173 44.968 45.100 0.069 0.000 0.912 204 G HN 0.348 nan 8.290 nan 0.000 0.479 205 G N 0.228 109.033 108.800 0.007 0.000 2.955 205 G HA2 0.122 4.079 3.960 -0.006 0.000 0.230 205 G HA3 0.122 4.079 3.960 -0.006 0.000 0.230 205 G C 0.943 175.832 174.900 -0.019 0.000 1.587 205 G CA 0.693 45.788 45.100 -0.009 0.000 1.216 205 G HN 2.247 nan 8.290 nan 0.000 0.527 206 S N 0.403 116.081 115.700 -0.035 0.000 2.589 206 S HA 0.456 4.922 4.470 -0.006 0.000 0.265 206 S C 1.504 176.060 174.600 -0.072 0.000 1.342 206 S CA 0.644 58.805 58.200 -0.065 0.000 1.005 206 S CB 1.695 64.842 63.200 -0.089 0.000 0.909 206 S HN 1.941 nan 8.310 nan 0.000 0.555 207 V N 1.241 121.081 119.914 -0.125 0.000 2.490 207 V HA -0.127 3.989 4.120 -0.006 0.000 0.250 207 V C 2.240 178.234 176.094 -0.166 0.000 1.061 207 V CA 2.368 64.592 62.300 -0.126 0.000 1.064 207 V CB -1.162 30.548 31.823 -0.189 0.000 0.670 207 V HN 0.936 nan 8.190 nan 0.000 0.461 208 E N 0.624 120.647 120.200 -0.294 0.000 2.077 208 E HA -0.179 4.167 4.350 -0.006 0.000 0.193 208 E C 2.066 178.649 176.600 -0.028 0.000 0.989 208 E CA 1.746 58.037 56.400 -0.182 0.000 0.800 208 E CB -0.353 29.241 29.700 -0.176 0.000 0.746 208 E HN 0.588 nan 8.360 nan 0.000 0.452 209 N N 0.206 118.877 118.700 -0.049 0.000 2.171 209 N HA -0.055 4.681 4.740 -0.006 0.000 0.184 209 N C 1.577 177.125 175.510 0.063 0.000 1.021 209 N CA 0.868 53.897 53.050 -0.034 0.000 0.854 209 N CB -0.099 38.368 38.487 -0.034 0.000 0.994 209 N HN 0.074 nan 8.380 nan 0.000 0.426 210 R N 0.322 120.876 120.500 0.090 0.000 2.096 210 R HA 0.052 4.388 4.340 -0.006 0.000 0.235 210 R C 1.654 178.084 176.300 0.215 0.000 1.127 210 R CA 1.267 57.469 56.100 0.171 0.000 0.968 210 R CB -0.169 30.203 30.300 0.119 0.000 0.861 210 R HN 0.160 nan 8.270 nan 0.000 0.440 211 A N 0.560 123.487 122.820 0.180 0.000 2.218 211 A HA 0.000 4.317 4.320 -0.006 0.000 0.209 211 A C 1.897 179.569 177.584 0.146 0.000 1.168 211 A CA 0.056 52.208 52.037 0.192 0.000 0.804 211 A CB -0.243 18.928 19.000 0.286 0.000 0.834 211 A HN 0.174 nan 8.150 nan 0.000 0.482 212 R N -0.489 120.084 120.500 0.123 0.000 2.094 212 R HA -0.197 4.139 4.340 -0.006 0.000 0.239 212 R C 2.003 178.375 176.300 0.120 0.000 1.137 212 R CA 2.006 58.143 56.100 0.061 0.000 0.943 212 R CB -0.437 29.779 30.300 -0.141 0.000 0.850 212 R HN 0.453 nan 8.270 nan 0.000 0.433 213 L N 0.483 121.821 121.223 0.193 0.000 1.970 213 L HA -0.159 4.178 4.340 -0.006 0.000 0.212 213 L C 2.277 179.101 176.870 -0.077 0.000 1.071 213 L CA 1.785 56.638 54.840 0.023 0.000 0.751 213 L CB -0.898 40.950 42.059 -0.352 0.000 0.889 213 L HN 0.129 nan 8.230 nan 0.000 0.432 214 V N -0.415 119.459 119.914 -0.068 0.000 2.332 214 V HA -0.288 3.828 4.120 -0.006 0.000 0.248 214 V C 2.512 178.545 176.094 -0.101 0.000 1.055 214 V CA 2.205 64.435 62.300 -0.116 0.000 1.038 214 V CB -0.264 31.526 31.823 -0.056 0.000 0.651 214 V HN 0.530 nan 8.190 nan 0.000 0.450 215 L N -0.419 120.782 121.223 -0.037 0.000 2.093 215 L HA -0.147 4.189 4.340 -0.006 0.000 0.208 215 L C 2.579 179.429 176.870 -0.034 0.000 1.085 215 L CA 1.881 56.702 54.840 -0.033 0.000 0.755 215 L CB -0.663 41.395 42.059 -0.002 0.000 0.904 215 L HN 0.410 nan 8.230 nan 0.000 0.435 216 E N -0.260 119.930 120.200 -0.017 0.000 2.106 216 E HA -0.165 4.181 4.350 -0.006 0.000 0.192 216 E C 2.286 178.863 176.600 -0.039 0.000 0.984 216 E CA 1.113 57.511 56.400 -0.004 0.000 0.806 216 E CB -0.040 29.685 29.700 0.040 0.000 0.750 216 E HN 0.287 nan 8.360 nan 0.000 0.458 217 V N 1.017 120.867 119.914 -0.107 0.000 2.307 217 V HA -0.220 3.896 4.120 -0.006 0.000 0.245 217 V C 2.378 178.390 176.094 -0.136 0.000 1.045 217 V CA 1.257 63.450 62.300 -0.178 0.000 1.024 217 V CB -0.368 31.171 31.823 -0.475 0.000 0.651 217 V HN 0.121 nan 8.190 nan 0.000 0.449 218 V N 0.269 120.102 119.914 -0.134 0.000 2.332 218 V HA -0.283 3.833 4.120 -0.006 0.000 0.248 218 V C 2.311 178.376 176.094 -0.049 0.000 1.055 218 V CA 2.272 64.514 62.300 -0.095 0.000 1.038 218 V CB -0.699 31.073 31.823 -0.086 0.000 0.651 218 V HN 0.573 nan 8.190 nan 0.000 0.450 219 D N 0.187 120.567 120.400 -0.034 0.000 2.117 219 D HA -0.105 4.531 4.640 -0.006 0.000 0.198 219 D C 2.247 178.550 176.300 0.005 0.000 0.982 219 D CA 1.618 55.611 54.000 -0.012 0.000 0.828 219 D CB -0.240 40.557 40.800 -0.005 0.000 0.967 219 D HN 0.446 nan 8.370 nan 0.000 0.464 220 A N 0.903 123.728 122.820 0.008 0.000 1.902 220 A HA -0.147 4.169 4.320 -0.006 0.000 0.217 220 A C 2.485 180.101 177.584 0.052 0.000 1.181 220 A CA 2.111 54.167 52.037 0.033 0.000 0.623 220 A CB -0.762 18.264 19.000 0.043 0.000 0.818 220 A HN 0.242 nan 8.150 nan 0.000 0.443 221 V N -3.388 116.554 119.914 0.047 0.000 2.591 221 V HA -0.167 3.949 4.120 -0.006 0.000 0.249 221 V C 2.246 178.391 176.094 0.086 0.000 1.053 221 V CA 1.576 63.926 62.300 0.082 0.000 1.068 221 V CB -1.595 30.271 31.823 0.071 0.000 0.689 221 V HN 0.516 nan 8.190 nan 0.000 0.462 222 C N 1.245 120.568 119.300 0.037 0.000 2.440 222 C HA -0.101 4.355 4.460 -0.006 0.000 0.278 222 C C 2.811 177.835 174.990 0.056 0.000 1.295 222 C CA 1.719 60.752 59.018 0.026 0.000 1.738 222 C CB -1.626 26.110 27.740 -0.006 0.000 1.987 222 C HN 0.799 nan 8.230 nan 0.000 0.492 223 N N 0.895 119.627 118.700 0.054 0.000 2.216 223 N HA -0.141 4.595 4.740 -0.006 0.000 0.183 223 N C 1.764 177.325 175.510 0.084 0.000 1.017 223 N CA 1.478 54.563 53.050 0.058 0.000 0.861 223 N CB -0.235 38.277 38.487 0.041 0.000 0.986 223 N HN 0.488 nan 8.380 nan 0.000 0.428 224 E N -0.223 120.037 120.200 0.101 0.000 2.051 224 E HA -0.130 4.216 4.350 -0.006 0.000 0.192 224 E C 1.229 177.932 176.600 0.171 0.000 0.991 224 E CA 1.260 57.725 56.400 0.109 0.000 0.799 224 E CB -0.247 29.517 29.700 0.105 0.000 0.748 224 E HN 0.440 nan 8.360 nan 0.000 0.449 225 W N -0.554 120.748 121.300 0.004 0.000 4.389 225 W HA 0.540 5.196 4.660 -0.007 0.000 0.235 225 W C -0.210 176.307 176.519 -0.004 0.000 3.208 225 W CA 0.576 57.922 57.345 0.002 0.000 1.549 225 W CB 0.083 29.544 29.460 0.001 0.000 2.019 225 W HN -0.074 nan 8.180 nan 0.000 0.401 226 S N -0.995 114.800 115.700 0.158 0.000 2.542 226 S HA 0.486 4.952 4.470 -0.006 0.000 0.276 226 S C 0.293 174.806 174.600 -0.145 0.000 1.148 226 S CA 0.041 58.220 58.200 -0.036 0.000 0.886 226 S CB 0.974 64.118 63.200 -0.094 0.000 1.109 226 S HN 0.538 nan 8.310 nan 0.000 0.458 227 A N 2.421 125.185 122.820 -0.093 0.000 1.978 227 A HA -0.109 4.207 4.320 -0.006 0.000 0.220 227 A C 1.451 178.945 177.584 -0.151 0.000 1.170 227 A CA 2.271 54.246 52.037 -0.104 0.000 0.636 227 A CB -0.776 18.182 19.000 -0.069 0.000 0.810 227 A HN 0.948 nan 8.150 nan 0.000 0.448 228 D N -1.675 118.623 120.400 -0.170 0.000 2.338 228 D HA -0.042 4.594 4.640 -0.006 0.000 0.239 228 D C 1.229 177.363 176.300 -0.277 0.000 1.095 228 D CA 0.223 54.117 54.000 -0.175 0.000 0.888 228 D CB -0.187 40.534 40.800 -0.132 0.000 0.899 228 D HN 0.302 nan 8.370 nan 0.000 0.525 229 R N -0.102 120.143 120.500 -0.424 0.000 2.476 229 R HA 0.239 4.575 4.340 -0.006 0.000 0.276 229 R C 0.037 176.057 176.300 -0.467 0.000 0.941 229 R CA -0.281 55.421 56.100 -0.665 0.000 1.088 229 R CB 1.020 30.429 30.300 -1.485 0.000 1.216 229 R HN 0.183 nan 8.270 nan 0.000 0.533 230 I N 0.737 121.111 120.570 -0.326 0.000 2.336 230 I HA 0.414 4.580 4.170 -0.006 0.000 0.292 230 I C 0.720 176.592 176.117 -0.407 0.000 0.991 230 I CA -0.689 60.440 61.300 -0.285 0.000 1.227 230 I CB 1.148 39.038 38.000 -0.184 0.000 1.366 230 I HN -0.057 nan 8.210 nan 0.000 0.466 231 G N 5.976 114.420 108.800 -0.593 0.000 2.537 231 G HA2 0.814 4.770 3.960 -0.006 0.000 0.308 231 G HA3 0.814 4.770 3.960 -0.006 0.000 0.308 231 G C -1.453 173.092 174.900 -0.591 0.000 1.237 231 G CA -0.562 43.851 45.100 -1.144 0.000 0.968 231 G HN 0.537 nan 8.290 nan 0.000 0.481 232 I N -0.255 120.046 120.570 -0.449 0.000 2.692 232 I HA 0.569 4.735 4.170 -0.006 0.000 0.293 232 I C -0.886 175.174 176.117 -0.095 0.000 1.200 232 I CA -1.019 60.157 61.300 -0.207 0.000 1.036 232 I CB 2.138 40.028 38.000 -0.183 0.000 1.258 232 I HN 0.512 nan 8.210 nan 0.000 0.421 233 R N 6.925 127.361 120.500 -0.106 0.000 2.338 233 R HA 0.767 5.103 4.340 -0.006 0.000 0.317 233 R C -1.469 174.701 176.300 -0.216 0.000 0.968 233 R CA -0.519 55.470 56.100 -0.185 0.000 0.849 233 R CB 1.652 31.710 30.300 -0.404 0.000 1.128 233 R HN 0.508 nan 8.270 nan 0.000 0.448 234 V N 0.542 120.323 119.914 -0.222 0.000 3.001 234 V HA 0.712 4.828 4.120 -0.006 0.000 0.314 234 V C -0.562 175.362 176.094 -0.283 0.000 1.099 234 V CA -0.717 61.438 62.300 -0.242 0.000 0.989 234 V CB 2.186 33.920 31.823 -0.147 0.000 1.040 234 V HN 0.839 nan 8.190 nan 0.000 0.434 235 S N 0.344 115.796 115.700 -0.413 0.000 2.359 235 S HA 0.470 4.937 4.470 -0.006 0.000 0.148 235 S C -1.840 172.592 174.600 -0.280 0.000 1.610 235 S CA -0.530 57.394 58.200 -0.460 0.000 1.274 235 S CB 1.080 63.592 63.200 -1.145 0.000 1.380 235 S HN 0.784 nan 8.310 nan 0.000 0.380 236 P HA 0.175 nan 4.420 nan 0.000 0.233 236 P C -0.090 177.321 177.300 0.185 0.000 1.167 236 P CA 0.298 63.464 63.100 0.110 0.000 0.770 236 P CB 0.151 31.921 31.700 0.116 0.000 0.837 237 I N 0.048 120.781 120.570 0.272 0.000 2.389 237 I HA 0.533 4.699 4.170 -0.006 0.000 0.288 237 I C 1.039 177.391 176.117 0.390 0.000 0.999 237 I CA 0.006 61.421 61.300 0.193 0.000 1.129 237 I CB 0.633 38.602 38.000 -0.052 0.000 1.288 237 I HN 0.156 nan 8.210 nan 0.000 0.444 238 G N 5.351 114.294 108.800 0.239 0.000 2.526 238 G HA2 -0.104 3.852 3.960 -0.006 0.000 0.250 238 G HA3 -0.104 3.852 3.960 -0.006 0.000 0.250 238 G C -0.699 174.283 174.900 0.137 0.000 1.289 238 G CA -0.871 44.303 45.100 0.123 0.000 0.947 238 G HN 0.553 nan 8.290 nan 0.000 0.517 239 T N 0.579 115.040 114.554 -0.155 0.000 2.829 239 T HA 0.703 5.049 4.350 -0.006 0.000 0.280 239 T C -1.113 173.384 174.700 -0.339 0.000 0.999 239 T CA -0.064 61.997 62.100 -0.065 0.000 0.983 239 T CB 1.152 69.984 68.868 -0.060 0.000 0.968 239 T HN 0.625 nan 8.240 nan 0.000 0.446 240 F N 1.720 121.737 119.950 0.111 0.000 2.557 240 F HA 0.394 4.917 4.527 -0.007 0.000 0.316 240 F C 0.672 176.504 175.800 0.053 0.000 1.141 240 F CA -1.073 56.992 58.000 0.108 0.000 0.922 240 F CB 1.676 40.807 39.000 0.218 0.000 1.194 240 F HN 0.367 nan 8.300 nan 0.000 0.443 241 Q N 3.310 123.210 119.800 0.168 0.000 2.434 241 Q HA -0.314 4.022 4.340 -0.006 0.000 0.299 241 Q C 0.173 176.198 176.000 0.042 0.000 1.286 241 Q CA 1.081 56.935 55.803 0.084 0.000 0.872 241 Q CB -1.140 27.625 28.738 0.045 0.000 1.193 241 Q HN 0.985 nan 8.270 nan 0.000 0.466 242 N N -3.168 115.555 118.700 0.038 0.000 2.936 242 N HA -0.193 4.543 4.740 -0.006 0.000 0.236 242 N C 0.185 175.697 175.510 0.003 0.000 0.930 242 N CA 1.243 54.300 53.050 0.012 0.000 0.966 242 N CB -1.496 36.988 38.487 -0.004 0.000 1.090 242 N HN 0.457 nan 8.380 nan 0.000 0.592 243 V N 0.352 120.277 119.914 0.017 0.000 2.318 243 V HA 0.561 4.677 4.120 -0.006 0.000 0.271 243 V C 0.530 176.639 176.094 0.025 0.000 1.030 243 V CA -0.790 61.481 62.300 -0.048 0.000 0.844 243 V CB 1.053 32.759 31.823 -0.195 0.000 1.015 243 V HN 0.197 nan 8.190 nan 0.000 0.460 244 D N 3.879 124.293 120.400 0.023 0.000 2.447 244 D HA 0.215 4.852 4.640 -0.006 0.000 0.265 244 D C 0.436 176.792 176.300 0.093 0.000 1.250 244 D CA -0.608 53.443 54.000 0.085 0.000 1.046 244 D CB 0.468 41.294 40.800 0.044 0.000 1.095 244 D HN 0.360 nan 8.370 nan 0.000 0.555 245 N N -0.953 117.828 118.700 0.136 0.000 2.234 245 N HA 0.290 5.026 4.740 -0.006 0.000 0.227 245 N C 0.250 175.809 175.510 0.082 0.000 1.151 245 N CA 0.471 53.610 53.050 0.150 0.000 0.865 245 N CB 0.793 39.407 38.487 0.211 0.000 1.066 245 N HN 0.740 nan 8.380 nan 0.000 0.515 246 G N 2.144 110.972 108.800 0.046 0.000 2.756 246 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.678 246 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.678 246 G C -1.930 172.979 174.900 0.015 0.000 1.349 246 G CA -0.593 44.521 45.100 0.024 0.000 0.847 246 G HN 0.017 nan 8.290 nan 0.000 0.548 247 P HA -0.003 nan 4.420 nan 0.000 0.226 247 P C 0.559 177.856 177.300 -0.006 0.000 1.153 247 P CA 1.171 64.269 63.100 -0.003 0.000 0.777 247 P CB 0.010 31.707 31.700 -0.006 0.000 0.794 248 N N -0.036 118.664 118.700 -0.000 0.000 2.644 248 N HA 0.038 4.774 4.740 -0.006 0.000 0.313 248 N C 1.082 176.596 175.510 0.006 0.000 1.863 248 N CA -0.292 52.757 53.050 -0.002 0.000 0.918 248 N CB 0.261 38.748 38.487 0.001 0.000 1.320 248 N HN 0.217 nan 8.380 nan 0.000 0.490 249 E N 0.605 120.804 120.200 -0.003 0.000 2.070 249 E HA -0.351 3.995 4.350 -0.006 0.000 0.197 249 E C 1.430 178.019 176.600 -0.018 0.000 1.004 249 E CA 1.239 57.642 56.400 0.005 0.000 0.805 249 E CB -0.028 29.670 29.700 -0.004 0.000 0.744 249 E HN 0.566 nan 8.360 nan 0.000 0.451 250 E N 1.251 121.397 120.200 -0.090 0.000 2.058 250 E HA -0.232 4.115 4.350 -0.006 0.000 0.194 250 E C 2.162 178.803 176.600 0.068 0.000 0.997 250 E CA 1.352 57.691 56.400 -0.102 0.000 0.801 250 E CB -0.232 29.357 29.700 -0.186 0.000 0.746 250 E HN 0.361 nan 8.360 nan 0.000 0.450 251 A N 0.966 123.819 122.820 0.054 0.000 1.902 251 A HA -0.201 4.115 4.320 -0.006 0.000 0.217 251 A C 1.814 179.471 177.584 0.123 0.000 1.181 251 A CA 1.865 53.954 52.037 0.087 0.000 0.623 251 A CB -0.530 18.501 19.000 0.052 0.000 0.818 251 A HN 0.303 nan 8.150 nan 0.000 0.443 252 D N 0.022 120.484 120.400 0.103 0.000 2.144 252 D HA 0.002 4.638 4.640 -0.006 0.000 0.200 252 D C 2.204 178.621 176.300 0.195 0.000 0.978 252 D CA 1.402 55.485 54.000 0.140 0.000 0.833 252 D CB -0.380 40.479 40.800 0.098 0.000 0.961 252 D HN 0.417 nan 8.370 nan 0.000 0.470 253 A N 0.576 123.494 122.820 0.163 0.000 1.902 253 A HA -0.105 4.211 4.320 -0.006 0.000 0.217 253 A C 2.309 179.994 177.584 0.167 0.000 1.181 253 A CA 0.860 53.002 52.037 0.175 0.000 0.623 253 A CB -0.742 18.391 19.000 0.222 0.000 0.818 253 A HN 0.214 nan 8.150 nan 0.000 0.443 254 L N -1.932 119.403 121.223 0.188 0.000 2.141 254 L HA -0.176 4.160 4.340 -0.006 0.000 0.209 254 L C 2.586 179.523 176.870 0.111 0.000 1.094 254 L CA 1.635 56.555 54.840 0.133 0.000 0.763 254 L CB -0.643 41.501 42.059 0.142 0.000 0.908 254 L HN 0.640 nan 8.230 nan 0.000 0.437 255 Y N 0.587 120.921 120.300 0.057 0.000 2.133 255 Y HA -0.247 4.299 4.550 -0.007 0.000 0.287 255 Y C 2.425 178.351 175.900 0.043 0.000 1.134 255 Y CA 1.382 59.510 58.100 0.045 0.000 1.133 255 Y CB -0.251 38.233 38.460 0.040 0.000 0.987 255 Y HN -0.032 nan 8.280 nan 0.000 0.502 256 L N -0.019 121.186 121.223 -0.030 0.000 2.012 256 L HA -0.265 4.072 4.340 -0.006 0.000 0.210 256 L C 2.369 179.153 176.870 -0.143 0.000 1.073 256 L CA 2.124 56.898 54.840 -0.109 0.000 0.748 256 L CB -0.537 41.553 42.059 0.051 0.000 0.891 256 L HN 0.398 nan 8.230 nan 0.000 0.431 257 I N -0.355 120.174 120.570 -0.068 0.000 2.226 257 I HA -0.323 3.843 4.170 -0.006 0.000 0.245 257 I C 2.393 178.503 176.117 -0.012 0.000 1.100 257 I CA 1.327 62.600 61.300 -0.046 0.000 1.374 257 I CB -0.319 37.658 38.000 -0.038 0.000 1.057 257 I HN 0.333 nan 8.210 nan 0.000 0.413 258 E N 0.457 120.618 120.200 -0.065 0.000 2.077 258 E HA -0.214 4.132 4.350 -0.006 0.000 0.193 258 E C 2.132 178.677 176.600 -0.091 0.000 0.989 258 E CA 0.928 57.298 56.400 -0.049 0.000 0.800 258 E CB 0.016 29.679 29.700 -0.062 0.000 0.746 258 E HN 0.394 nan 8.360 nan 0.000 0.452 259 E N 0.697 120.757 120.200 -0.234 0.000 2.077 259 E HA -0.147 4.199 4.350 -0.006 0.000 0.193 259 E C 2.280 178.829 176.600 -0.084 0.000 0.989 259 E CA 0.686 56.956 56.400 -0.216 0.000 0.800 259 E CB -0.210 29.266 29.700 -0.373 0.000 0.746 259 E HN 0.306 nan 8.360 nan 0.000 0.452 260 L N 0.483 121.678 121.223 -0.048 0.000 2.083 260 L HA -0.168 4.168 4.340 -0.006 0.000 0.209 260 L C 2.509 179.463 176.870 0.140 0.000 1.083 260 L CA 1.097 55.959 54.840 0.037 0.000 0.752 260 L CB -0.520 41.557 42.059 0.031 0.000 0.899 260 L HN 0.061 nan 8.230 nan 0.000 0.433 261 A N 0.110 123.037 122.820 0.179 0.000 1.972 261 A HA -0.220 4.096 4.320 -0.006 0.000 0.219 261 A C 2.283 179.888 177.584 0.035 0.000 1.169 261 A CA 1.574 53.700 52.037 0.149 0.000 0.635 261 A CB -0.340 18.765 19.000 0.175 0.000 0.810 261 A HN 0.344 nan 8.150 nan 0.000 0.446 262 K N -0.861 119.548 120.400 0.014 0.000 2.152 262 K HA -0.136 4.181 4.320 -0.006 0.000 0.206 262 K C 1.911 178.496 176.600 -0.026 0.000 1.048 262 K CA 1.409 57.685 56.287 -0.019 0.000 0.933 262 K CB -0.116 32.369 32.500 -0.026 0.000 0.721 262 K HN 0.218 nan 8.250 nan 0.000 0.447 263 R N -0.209 120.284 120.500 -0.013 0.000 2.276 263 R HA 0.035 4.371 4.340 -0.006 0.000 0.203 263 R C 0.852 177.131 176.300 -0.034 0.000 1.017 263 R CA 0.672 56.759 56.100 -0.021 0.000 1.010 263 R CB -0.266 30.026 30.300 -0.014 0.000 0.900 263 R HN 0.361 nan 8.270 nan 0.000 0.469 264 G N 1.829 110.600 108.800 -0.047 0.000 2.323 264 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.292 264 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.292 264 G C 0.319 175.175 174.900 -0.073 0.000 1.040 264 G CA 0.582 45.627 45.100 -0.092 0.000 0.942 264 G HN 0.482 nan 8.290 nan 0.000 0.506 265 I N -3.187 117.376 120.570 -0.013 0.000 3.138 265 I HA 0.639 4.805 4.170 -0.006 0.000 0.288 265 I C 1.649 177.787 176.117 0.034 0.000 1.148 265 I CA -0.358 60.942 61.300 0.000 0.000 1.315 265 I CB 0.422 38.434 38.000 0.019 0.000 1.426 265 I HN 0.152 nan 8.210 nan 0.000 0.615 266 A N 3.074 125.882 122.820 -0.020 0.000 1.865 266 A HA -0.041 4.275 4.320 -0.006 0.000 0.217 266 A C 0.706 178.451 177.584 0.268 0.000 1.191 266 A CA 2.037 54.102 52.037 0.046 0.000 0.623 266 A CB -0.714 18.273 19.000 -0.022 0.000 0.826 266 A HN 0.955 nan 8.150 nan 0.000 0.444 267 Y N -4.623 115.793 120.300 0.193 0.000 2.656 267 Y HA 0.650 5.197 4.550 -0.006 0.000 0.334 267 Y C -1.417 174.470 175.900 -0.021 0.000 1.179 267 Y CA -2.330 55.902 58.100 0.221 0.000 1.050 267 Y CB 0.731 39.242 38.460 0.085 0.000 1.308 267 Y HN 0.168 nan 8.280 nan 0.000 0.456 268 L N 3.003 124.227 121.223 0.001 0.000 2.319 268 L HA 0.492 4.828 4.340 -0.006 0.000 0.281 268 L C -1.378 175.505 176.870 0.022 0.000 1.005 268 L CA -0.339 54.289 54.840 -0.354 0.000 0.828 268 L CB 0.994 42.375 42.059 -1.129 0.000 1.227 268 L HN 0.923 nan 8.230 nan 0.000 0.415 269 H N 6.375 125.461 119.070 0.026 0.000 2.597 269 H HA 0.445 4.997 4.556 -0.006 0.000 0.303 269 H C -0.906 174.373 175.328 -0.082 0.000 1.057 269 H CA -1.024 55.019 56.048 -0.009 0.000 1.261 269 H CB 0.862 30.678 29.762 0.090 0.000 1.397 269 H HN 0.515 nan 8.280 nan 0.000 0.461 270 M N 4.156 123.854 119.600 0.163 0.000 2.069 270 M HA 0.073 4.550 4.480 -0.006 0.000 0.349 270 M C 0.125 176.446 176.300 0.034 0.000 1.194 270 M CA -0.219 55.124 55.300 0.072 0.000 1.081 270 M CB 0.983 33.654 32.600 0.120 0.000 1.500 270 M HN 0.429 nan 8.290 nan 0.000 0.438 271 S N 2.896 118.571 115.700 -0.043 0.000 2.411 271 S HA 0.166 4.633 4.470 -0.006 0.000 0.304 271 S C 1.027 175.729 174.600 0.170 0.000 1.098 271 S CA -0.344 57.879 58.200 0.037 0.000 1.068 271 S CB 0.251 63.486 63.200 0.057 0.000 1.032 271 S HN 0.675 nan 8.310 nan 0.000 0.511 272 E N 2.497 122.750 120.200 0.089 0.000 2.150 272 E HA -0.008 4.338 4.350 -0.006 0.000 0.193 272 E C 0.664 177.445 176.600 0.301 0.000 0.985 272 E CA 0.939 57.330 56.400 -0.014 0.000 0.814 272 E CB 0.216 29.665 29.700 -0.419 0.000 0.752 272 E HN 0.812 nan 8.360 nan 0.000 0.466 273 T N -1.029 113.725 114.554 0.332 0.000 2.889 273 T HA 0.169 4.515 4.350 -0.006 0.000 0.315 273 T C -0.938 173.933 174.700 0.284 0.000 1.291 273 T CA -1.222 61.016 62.100 0.230 0.000 1.028 273 T CB 2.067 70.979 68.868 0.073 0.000 1.235 273 T HN 0.009 nan 8.240 nan 0.000 0.491 274 D N 1.489 121.879 120.400 -0.017 0.000 2.451 274 D HA 0.193 4.830 4.640 -0.006 0.000 0.259 274 D C 1.513 177.837 176.300 0.040 0.000 1.201 274 D CA -0.874 53.169 54.000 0.071 0.000 1.028 274 D CB 0.898 41.668 40.800 -0.050 0.000 1.095 274 D HN 0.548 nan 8.370 nan 0.000 0.539 275 L N -0.386 120.876 121.223 0.065 0.000 2.197 275 L HA -0.147 4.189 4.340 -0.006 0.000 0.215 275 L C 1.682 178.584 176.870 0.055 0.000 1.095 275 L CA 1.305 56.196 54.840 0.084 0.000 0.764 275 L CB -0.774 41.358 42.059 0.121 0.000 0.897 275 L HN 0.436 nan 8.230 nan 0.000 0.436 276 A N -0.211 122.619 122.820 0.016 0.000 2.388 276 A HA 0.564 4.880 4.320 -0.006 0.000 0.280 276 A C 0.863 178.434 177.584 -0.023 0.000 1.377 276 A CA 0.105 52.142 52.037 0.000 0.000 0.863 276 A CB -0.481 18.510 19.000 -0.014 0.000 1.416 276 A HN 0.182 nan 8.150 nan 0.000 0.517 277 G N -2.085 106.699 108.800 -0.026 0.000 2.785 277 G HA2 0.517 4.473 3.960 -0.006 0.000 0.256 277 G HA3 0.517 4.473 3.960 -0.006 0.000 0.256 277 G C 0.317 175.180 174.900 -0.060 0.000 1.248 277 G CA 0.382 45.465 45.100 -0.030 0.000 0.914 277 G HN 1.902 nan 8.290 nan 0.000 0.580 278 G N -0.870 107.907 108.800 -0.038 0.000 2.387 278 G HA2 0.395 4.351 3.960 -0.006 0.000 0.309 278 G HA3 0.395 4.351 3.960 -0.006 0.000 0.309 278 G C -0.745 174.162 174.900 0.012 0.000 1.641 278 G CA -0.922 44.155 45.100 -0.038 0.000 0.904 278 G HN 0.601 nan 8.290 nan 0.000 0.661 279 K N 2.870 123.285 120.400 0.024 0.000 2.412 279 K HA 0.260 4.576 4.320 -0.006 0.000 0.281 279 K C -1.725 174.940 176.600 0.109 0.000 1.027 279 K CA -0.784 55.530 56.287 0.045 0.000 0.989 279 K CB 0.950 33.464 32.500 0.024 0.000 0.935 279 K HN 0.389 nan 8.250 nan 0.000 0.475 280 P HA 0.002 nan 4.420 nan 0.000 0.274 280 P C -0.873 176.595 177.300 0.279 0.000 1.231 280 P CA -0.242 62.952 63.100 0.156 0.000 0.790 280 P CB 0.417 32.158 31.700 0.069 0.000 0.951 281 Y N 0.579 120.930 120.300 0.086 0.000 2.526 281 Y HA 0.061 4.606 4.550 -0.007 0.000 0.330 281 Y C 1.627 177.605 175.900 0.129 0.000 1.156 281 Y CA -0.368 57.828 58.100 0.161 0.000 1.419 281 Y CB -0.081 38.535 38.460 0.259 0.000 1.250 281 Y HN 0.316 nan 8.280 nan 0.000 0.540 282 S N 1.741 117.591 115.700 0.250 0.000 2.586 282 S HA 0.201 4.667 4.470 -0.006 0.000 0.274 282 S C 0.880 175.593 174.600 0.189 0.000 1.281 282 S CA -0.799 57.502 58.200 0.167 0.000 1.035 282 S CB 1.211 64.477 63.200 0.111 0.000 0.962 282 S HN 0.738 nan 8.310 nan 0.000 0.512 283 E N 1.416 121.690 120.200 0.123 0.000 2.209 283 E HA -0.171 4.175 4.350 -0.006 0.000 0.196 283 E C 2.224 178.875 176.600 0.085 0.000 0.993 283 E CA 1.166 57.623 56.400 0.096 0.000 0.819 283 E CB -0.372 29.364 29.700 0.059 0.000 0.745 283 E HN 0.849 nan 8.360 nan 0.000 0.477 284 A N 1.003 123.879 122.820 0.095 0.000 1.877 284 A HA -0.205 4.111 4.320 -0.006 0.000 0.216 284 A C 1.945 179.597 177.584 0.114 0.000 1.186 284 A CA 1.183 53.271 52.037 0.085 0.000 0.620 284 A CB -0.677 18.373 19.000 0.083 0.000 0.822 284 A HN 0.352 nan 8.150 nan 0.000 0.443 285 F N 0.760 120.705 119.950 -0.008 0.000 2.146 285 F HA -0.097 4.426 4.527 -0.007 0.000 0.298 285 F C 2.326 178.122 175.800 -0.006 0.000 1.096 285 F CA 1.585 59.561 58.000 -0.040 0.000 1.275 285 F CB -0.352 38.574 39.000 -0.123 0.000 1.008 285 F HN 0.117 nan 8.300 nan 0.000 0.480 286 R N -0.208 120.257 120.500 -0.059 0.000 2.127 286 R HA -0.171 4.165 4.340 -0.006 0.000 0.238 286 R C 2.217 178.432 176.300 -0.140 0.000 1.134 286 R CA 1.400 57.432 56.100 -0.113 0.000 0.975 286 R CB -0.420 29.919 30.300 0.065 0.000 0.865 286 R HN 0.394 nan 8.270 nan 0.000 0.447 287 Q N 0.675 120.427 119.800 -0.079 0.000 2.083 287 Q HA -0.096 4.241 4.340 -0.006 0.000 0.198 287 Q C 1.886 177.828 176.000 -0.096 0.000 0.969 287 Q CA 1.296 57.062 55.803 -0.062 0.000 0.838 287 Q CB -0.000 28.727 28.738 -0.019 0.000 0.900 287 Q HN 0.345 nan 8.270 nan 0.000 0.436 288 K N 0.063 120.391 120.400 -0.120 0.000 2.097 288 K HA -0.069 4.247 4.320 -0.006 0.000 0.206 288 K C 2.183 178.674 176.600 -0.182 0.000 1.049 288 K CA 0.998 57.218 56.287 -0.112 0.000 0.933 288 K CB 0.025 32.497 32.500 -0.047 0.000 0.717 288 K HN 0.001 nan 8.250 nan 0.000 0.442 289 V N 1.326 121.034 119.914 -0.342 0.000 2.270 289 V HA -0.194 3.922 4.120 -0.006 0.000 0.245 289 V C 2.415 178.416 176.094 -0.155 0.000 1.043 289 V CA 1.354 63.469 62.300 -0.309 0.000 1.014 289 V CB -0.429 31.119 31.823 -0.458 0.000 0.645 289 V HN 0.260 nan 8.190 nan 0.000 0.447 290 R N 1.081 121.497 120.500 -0.139 0.000 2.112 290 R HA -0.230 4.106 4.340 -0.006 0.000 0.242 290 R C 2.286 178.521 176.300 -0.109 0.000 1.137 290 R CA 2.450 58.500 56.100 -0.085 0.000 0.944 290 R CB -0.748 29.510 30.300 -0.069 0.000 0.857 290 R HN 0.860 nan 8.270 nan 0.000 0.435 291 E N -0.615 119.521 120.200 -0.106 0.000 2.478 291 E HA -0.113 4.233 4.350 -0.006 0.000 0.198 291 E C 1.487 177.988 176.600 -0.164 0.000 1.046 291 E CA 0.663 56.995 56.400 -0.114 0.000 0.870 291 E CB -0.070 29.598 29.700 -0.053 0.000 0.818 291 E HN 0.270 nan 8.360 nan 0.000 0.527 292 R N -0.651 119.762 120.500 -0.144 0.000 2.308 292 R HA 0.201 4.537 4.340 -0.006 0.000 0.202 292 R C -0.411 175.817 176.300 -0.120 0.000 0.898 292 R CA -0.048 55.993 56.100 -0.099 0.000 1.046 292 R CB 0.393 30.677 30.300 -0.027 0.000 1.026 292 R HN 0.085 nan 8.270 nan 0.000 0.512 293 F N 0.214 119.938 119.950 -0.375 0.000 2.507 293 F HA 0.265 4.789 4.527 -0.006 0.000 0.325 293 F C 0.111 175.642 175.800 -0.449 0.000 1.116 293 F CA -1.130 56.692 58.000 -0.297 0.000 0.930 293 F CB 1.258 40.170 39.000 -0.147 0.000 1.146 293 F HN -0.039 nan 8.300 nan 0.000 0.447 294 H N 3.034 121.727 119.070 -0.629 0.000 2.520 294 H HA 0.383 4.935 4.556 -0.007 0.000 0.284 294 H C 0.861 175.885 175.328 -0.506 0.000 1.037 294 H CA 0.118 55.911 56.048 -0.426 0.000 1.168 294 H CB 0.226 29.814 29.762 -0.290 0.000 1.497 294 H HN 0.631 nan 8.280 nan 0.000 0.547 295 G N -0.236 108.035 108.800 -0.881 0.000 2.795 295 G HA2 0.415 4.371 3.960 -0.006 0.000 0.267 295 G HA3 0.415 4.371 3.960 -0.006 0.000 0.267 295 G C -0.620 174.364 174.900 0.141 0.000 1.362 295 G CA -0.631 44.252 45.100 -0.362 0.000 1.048 295 G HN 0.082 nan 8.290 nan 0.000 0.547 296 V N 0.359 120.440 119.914 0.278 0.000 2.715 296 V HA 0.230 4.346 4.120 -0.006 0.000 0.299 296 V C 0.117 176.387 176.094 0.293 0.000 1.054 296 V CA 0.353 62.789 62.300 0.227 0.000 1.077 296 V CB 0.947 32.864 31.823 0.157 0.000 0.972 296 V HN 0.355 nan 8.190 nan 0.000 0.484 297 I N 5.745 126.377 120.570 0.103 0.000 2.418 297 I HA 0.466 4.632 4.170 -0.006 0.000 0.287 297 I C -0.541 175.490 176.117 -0.144 0.000 1.008 297 I CA -0.353 60.949 61.300 0.002 0.000 1.104 297 I CB 1.731 39.736 38.000 0.007 0.000 1.264 297 I HN 0.414 nan 8.210 nan 0.000 0.438 298 I N 5.341 125.782 120.570 -0.215 0.000 2.339 298 I HA 0.427 4.593 4.170 -0.006 0.000 0.290 298 I C 0.705 176.636 176.117 -0.310 0.000 0.994 298 I CA -0.415 60.640 61.300 -0.409 0.000 1.191 298 I CB 1.676 39.258 38.000 -0.696 0.000 1.343 298 I HN 0.579 nan 8.210 nan 0.000 0.458 299 G N 4.389 112.933 108.800 -0.427 0.000 2.400 299 G HA2 0.775 4.731 3.960 -0.006 0.000 0.301 299 G HA3 0.775 4.731 3.960 -0.006 0.000 0.301 299 G C -0.881 173.586 174.900 -0.722 0.000 1.154 299 G CA -0.336 44.505 45.100 -0.432 0.000 0.852 299 G HN 0.814 nan 8.290 nan 0.000 0.511 300 A N -0.305 122.290 122.820 -0.376 0.000 2.604 300 A HA 0.950 5.266 4.320 -0.006 0.000 0.295 300 A C -0.099 177.558 177.584 0.122 0.000 1.067 300 A CA 0.015 51.910 52.037 -0.236 0.000 0.683 300 A CB 1.463 20.481 19.000 0.030 0.000 1.281 300 A HN 2.548 nan 8.150 nan 0.000 0.407 301 G N -0.058 108.862 108.800 0.201 0.000 2.673 301 G HA2 0.566 4.522 3.960 -0.006 0.000 0.566 301 G HA3 0.566 4.522 3.960 -0.006 0.000 0.566 301 G C 0.625 175.666 174.900 0.235 0.000 1.170 301 G CA 0.851 46.084 45.100 0.222 0.000 1.242 301 G HN 2.653 nan 8.290 nan 0.000 0.568 302 A N 0.258 123.197 122.820 0.197 0.000 2.783 302 A HA -0.171 4.145 4.320 -0.006 0.000 0.292 302 A C 0.589 178.276 177.584 0.173 0.000 1.495 302 A CA 1.651 53.786 52.037 0.164 0.000 0.787 302 A CB -2.040 17.016 19.000 0.093 0.000 1.017 302 A HN 2.012 nan 8.150 nan 0.000 0.516 303 Y N 0.474 120.804 120.300 0.051 0.000 2.326 303 Y HA 0.444 4.990 4.550 -0.006 0.000 0.333 303 Y C 1.550 177.593 175.900 0.240 0.000 1.240 303 Y CA 1.008 59.136 58.100 0.048 0.000 1.365 303 Y CB 0.842 39.200 38.460 -0.169 0.000 1.289 303 Y HN 0.649 nan 8.280 nan 0.000 0.548 304 T N -1.419 113.311 114.554 0.294 0.000 2.950 304 T HA 0.633 4.979 4.350 -0.006 0.000 0.288 304 T C 0.911 175.803 174.700 0.320 0.000 1.035 304 T CA -0.412 61.839 62.100 0.252 0.000 1.028 304 T CB 1.645 70.570 68.868 0.096 0.000 1.109 304 T HN 0.674 nan 8.240 nan 0.000 0.514 305 A N 0.647 123.592 122.820 0.208 0.000 1.933 305 A HA -0.022 4.294 4.320 -0.006 0.000 0.218 305 A C 2.062 179.717 177.584 0.118 0.000 1.175 305 A CA 1.557 53.701 52.037 0.179 0.000 0.628 305 A CB -1.008 18.021 19.000 0.049 0.000 0.814 305 A HN 0.890 nan 8.150 nan 0.000 0.444 306 E N -0.006 120.241 120.200 0.078 0.000 2.051 306 E HA -0.165 4.181 4.350 -0.006 0.000 0.192 306 E C 1.974 178.596 176.600 0.036 0.000 0.991 306 E CA 1.545 57.971 56.400 0.043 0.000 0.799 306 E CB -0.247 29.469 29.700 0.026 0.000 0.748 306 E HN 0.701 nan 8.360 nan 0.000 0.449 307 K N 0.319 120.738 120.400 0.033 0.000 2.057 307 K HA -0.104 4.212 4.320 -0.006 0.000 0.207 307 K C 2.052 178.687 176.600 0.059 0.000 1.049 307 K CA 1.229 57.501 56.287 -0.024 0.000 0.931 307 K CB -0.143 32.248 32.500 -0.182 0.000 0.714 307 K HN 0.146 nan 8.250 nan 0.000 0.440 308 A N 1.552 124.477 122.820 0.174 0.000 1.877 308 A HA -0.175 4.141 4.320 -0.006 0.000 0.216 308 A C 1.946 179.550 177.584 0.033 0.000 1.186 308 A CA 1.602 53.733 52.037 0.156 0.000 0.620 308 A CB -0.474 18.604 19.000 0.130 0.000 0.822 308 A HN 0.343 nan 8.150 nan 0.000 0.443 309 E N -0.119 120.089 120.200 0.014 0.000 2.077 309 E HA -0.208 4.138 4.350 -0.006 0.000 0.193 309 E C 1.703 178.297 176.600 -0.009 0.000 0.989 309 E CA 1.536 57.925 56.400 -0.020 0.000 0.800 309 E CB -0.451 29.240 29.700 -0.014 0.000 0.746 309 E HN 0.754 nan 8.360 nan 0.000 0.452 310 D N 0.425 120.827 120.400 0.004 0.000 2.084 310 D HA -0.124 4.512 4.640 -0.006 0.000 0.194 310 D C 2.111 178.412 176.300 0.002 0.000 0.990 310 D CA 1.041 55.042 54.000 0.000 0.000 0.826 310 D CB -0.082 40.716 40.800 -0.004 0.000 0.971 310 D HN 0.069 nan 8.370 nan 0.000 0.453 311 L N 0.013 121.244 121.223 0.013 0.000 2.156 311 L HA -0.026 4.310 4.340 -0.006 0.000 0.208 311 L C 2.494 179.362 176.870 -0.003 0.000 1.095 311 L CA 0.451 55.302 54.840 0.018 0.000 0.770 311 L CB -0.266 41.828 42.059 0.059 0.000 0.914 311 L HN 0.192 nan 8.230 nan 0.000 0.439 312 I N -0.168 120.389 120.570 -0.021 0.000 2.353 312 I HA -0.145 4.021 4.170 -0.006 0.000 0.248 312 I C 2.594 178.689 176.117 -0.036 0.000 1.119 312 I CA 1.248 62.518 61.300 -0.050 0.000 1.417 312 I CB -0.670 37.279 38.000 -0.085 0.000 1.078 312 I HN 0.245 nan 8.210 nan 0.000 0.421 313 G N 0.857 109.642 108.800 -0.026 0.000 2.422 313 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.218 313 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.218 313 G C 1.649 176.542 174.900 -0.012 0.000 1.146 313 G CA 0.410 45.499 45.100 -0.018 0.000 0.769 313 G HN 0.319 nan 8.290 nan 0.000 0.547 314 K N 0.088 120.483 120.400 -0.009 0.000 2.525 314 K HA 0.189 4.506 4.320 -0.006 0.000 0.192 314 K C 1.591 178.186 176.600 -0.008 0.000 1.029 314 K CA 0.359 56.644 56.287 -0.005 0.000 1.029 314 K CB 0.062 32.563 32.500 0.001 0.000 0.814 314 K HN 0.324 nan 8.250 nan 0.000 0.503 315 G N 1.384 110.175 108.800 -0.015 0.000 2.160 315 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.251 315 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.251 315 G C 0.574 175.462 174.900 -0.019 0.000 1.008 315 G CA 0.173 45.261 45.100 -0.019 0.000 0.724 315 G HN 0.270 nan 8.290 nan 0.000 0.514 316 L N -0.607 120.607 121.223 -0.015 0.000 2.249 316 L HA 0.400 4.736 4.340 -0.006 0.000 0.207 316 L C 1.740 178.599 176.870 -0.019 0.000 1.090 316 L CA 1.240 56.073 54.840 -0.012 0.000 0.802 316 L CB -0.131 41.933 42.059 0.007 0.000 0.947 316 L HN 0.631 nan 8.230 nan 0.000 0.453 317 I N -5.629 114.922 120.570 -0.032 0.000 3.145 317 I HA 0.373 4.539 4.170 -0.006 0.000 0.313 317 I C -0.444 175.615 176.117 -0.096 0.000 1.122 317 I CA -0.775 60.486 61.300 -0.065 0.000 0.987 317 I CB 2.103 40.053 38.000 -0.083 0.000 1.236 317 I HN -0.197 nan 8.210 nan 0.000 0.453 318 D N 1.542 121.857 120.400 -0.141 0.000 2.455 318 D HA 0.383 5.020 4.640 -0.006 0.000 0.228 318 D C 0.465 176.595 176.300 -0.284 0.000 1.070 318 D CA 0.535 54.440 54.000 -0.159 0.000 0.881 318 D CB 1.569 42.306 40.800 -0.104 0.000 1.087 318 D HN 0.676 nan 8.370 nan 0.000 0.498 319 A N 0.372 122.933 122.820 -0.432 0.000 2.593 319 A HA 0.609 4.926 4.320 -0.006 0.000 0.290 319 A C -1.682 175.447 177.584 -0.759 0.000 1.126 319 A CA -0.608 50.991 52.037 -0.730 0.000 0.695 319 A CB 2.243 20.444 19.000 -1.332 0.000 1.290 319 A HN -0.061 nan 8.150 nan 0.000 0.414 320 V N -0.029 119.365 119.914 -0.866 0.000 2.638 320 V HA 0.782 4.898 4.120 -0.006 0.000 0.306 320 V C -0.299 175.287 176.094 -0.846 0.000 1.052 320 V CA 0.086 61.830 62.300 -0.927 0.000 0.885 320 V CB 1.493 32.741 31.823 -0.958 0.000 0.999 320 V HN 1.994 nan 8.190 nan 0.000 0.424 321 A N 6.575 128.957 122.820 -0.730 0.000 2.260 321 A HA 0.836 5.153 4.320 -0.006 0.000 0.314 321 A C -1.014 176.356 177.584 -0.357 0.000 1.257 321 A CA -0.325 51.509 52.037 -0.338 0.000 0.871 321 A CB 0.283 19.185 19.000 -0.163 0.000 1.166 321 A HN 0.745 nan 8.150 nan 0.000 0.522 322 F N 1.928 121.940 119.950 0.103 0.000 2.420 322 F HA 0.540 5.063 4.527 -0.006 0.000 0.342 322 F C 1.315 177.219 175.800 0.174 0.000 1.113 322 F CA 0.513 58.589 58.000 0.127 0.000 1.059 322 F CB 2.128 41.196 39.000 0.114 0.000 1.128 322 F HN 0.671 nan 8.300 nan 0.000 0.475 323 G N 2.383 111.346 108.800 0.273 0.000 2.680 323 G HA2 0.017 3.973 3.960 -0.006 0.000 0.224 323 G HA3 0.017 3.973 3.960 -0.006 0.000 0.224 323 G C 1.446 176.400 174.900 0.090 0.000 1.454 323 G CA -0.185 45.011 45.100 0.159 0.000 0.900 323 G HN 0.536 nan 8.290 nan 0.000 0.570 324 R N 0.568 121.082 120.500 0.022 0.000 2.127 324 R HA -0.057 4.279 4.340 -0.006 0.000 0.238 324 R C 2.037 178.309 176.300 -0.046 0.000 1.134 324 R CA 1.517 57.572 56.100 -0.076 0.000 0.975 324 R CB -0.150 30.158 30.300 0.013 0.000 0.865 324 R HN 0.265 nan 8.270 nan 0.000 0.447 325 D N -0.644 119.760 120.400 0.007 0.000 2.178 325 D HA -0.154 4.482 4.640 -0.006 0.000 0.202 325 D C 1.396 177.586 176.300 -0.183 0.000 0.974 325 D CA 1.143 55.077 54.000 -0.109 0.000 0.841 325 D CB -0.071 40.617 40.800 -0.187 0.000 0.953 325 D HN 0.221 nan 8.370 nan 0.000 0.478 326 Y N 0.822 121.079 120.300 -0.073 0.000 2.395 326 Y HA 0.050 4.596 4.550 -0.006 0.000 0.293 326 Y C 2.265 178.070 175.900 -0.159 0.000 1.123 326 Y CA 0.194 58.239 58.100 -0.092 0.000 1.227 326 Y CB -0.153 38.295 38.460 -0.021 0.000 1.012 326 Y HN -0.067 nan 8.280 nan 0.000 0.552 327 I N -0.937 119.615 120.570 -0.029 0.000 2.226 327 I HA -0.334 3.832 4.170 -0.006 0.000 0.245 327 I C 2.267 178.111 176.117 -0.455 0.000 1.100 327 I CA 1.575 62.806 61.300 -0.115 0.000 1.374 327 I CB -0.357 37.486 38.000 -0.263 0.000 1.057 327 I HN 0.172 nan 8.210 nan 0.000 0.413 328 A N -0.487 121.931 122.820 -0.670 0.000 2.238 328 A HA 0.108 4.424 4.320 -0.006 0.000 0.210 328 A C 0.565 177.826 177.584 -0.539 0.000 1.179 328 A CA 0.291 51.565 52.037 -1.272 0.000 0.827 328 A CB -0.054 18.503 19.000 -0.739 0.000 0.856 328 A HN 0.366 nan 8.150 nan 0.000 0.488 329 N N 0.315 118.832 118.700 -0.305 0.000 2.648 329 N HA 0.178 4.914 4.740 -0.006 0.000 0.261 329 N C -2.556 172.865 175.510 -0.149 0.000 1.138 329 N CA -1.028 51.907 53.050 -0.192 0.000 0.804 329 N CB 1.911 40.250 38.487 -0.247 0.000 1.237 329 N HN 0.068 nan 8.380 nan 0.000 0.532 330 P HA -0.133 nan 4.420 nan 0.000 0.216 330 P C 0.251 177.577 177.300 0.044 0.000 1.150 330 P CA 1.482 64.601 63.100 0.032 0.000 0.837 330 P CB 0.222 31.930 31.700 0.014 0.000 0.786 331 D N -0.349 120.035 120.400 -0.026 0.000 2.894 331 D HA 0.021 4.657 4.640 -0.006 0.000 0.248 331 D C 1.433 177.667 176.300 -0.110 0.000 1.291 331 D CA -0.623 53.359 54.000 -0.031 0.000 0.840 331 D CB -0.553 40.232 40.800 -0.025 0.000 1.044 331 D HN -0.022 nan 8.370 nan 0.000 0.484 332 L N 0.314 121.386 121.223 -0.252 0.000 2.081 332 L HA -0.200 4.136 4.340 -0.006 0.000 0.212 332 L C 1.934 178.681 176.870 -0.204 0.000 1.080 332 L CA 1.425 56.033 54.840 -0.388 0.000 0.754 332 L CB -0.343 41.176 42.059 -0.900 0.000 0.893 332 L HN 0.052 nan 8.230 nan 0.000 0.433 333 V N -0.083 119.792 119.914 -0.064 0.000 2.255 333 V HA -0.348 3.769 4.120 -0.006 0.000 0.247 333 V C 2.777 178.863 176.094 -0.013 0.000 1.051 333 V CA 1.882 64.238 62.300 0.092 0.000 1.018 333 V CB -1.342 30.578 31.823 0.161 0.000 0.641 333 V HN 0.631 nan 8.190 nan 0.000 0.445 334 A N -0.333 122.447 122.820 -0.067 0.000 1.933 334 A HA -0.241 4.075 4.320 -0.006 0.000 0.218 334 A C 2.343 179.848 177.584 -0.131 0.000 1.175 334 A CA 1.971 53.935 52.037 -0.122 0.000 0.628 334 A CB -0.496 18.455 19.000 -0.082 0.000 0.814 334 A HN 0.540 nan 8.150 nan 0.000 0.444 335 R N -0.577 119.860 120.500 -0.105 0.000 2.066 335 R HA 0.010 4.346 4.340 -0.006 0.000 0.232 335 R C 2.036 178.286 176.300 -0.083 0.000 1.131 335 R CA 1.449 57.490 56.100 -0.098 0.000 0.955 335 R CB -0.482 29.751 30.300 -0.111 0.000 0.851 335 R HN 0.497 nan 8.270 nan 0.000 0.432 336 L N 0.455 121.646 121.223 -0.054 0.000 2.141 336 L HA -0.180 4.156 4.340 -0.006 0.000 0.209 336 L C 2.717 179.657 176.870 0.116 0.000 1.094 336 L CA 1.223 56.099 54.840 0.060 0.000 0.763 336 L CB -0.388 41.757 42.059 0.145 0.000 0.908 336 L HN 0.321 nan 8.230 nan 0.000 0.437 337 Q N 0.553 120.235 119.800 -0.196 0.000 2.083 337 Q HA -0.174 4.163 4.340 -0.006 0.000 0.198 337 Q C 1.823 177.656 176.000 -0.278 0.000 0.969 337 Q CA 1.342 56.742 55.803 -0.671 0.000 0.838 337 Q CB 0.229 28.340 28.738 -1.045 0.000 0.900 337 Q HN 0.401 nan 8.270 nan 0.000 0.436 338 K N -0.034 120.255 120.400 -0.185 0.000 2.444 338 K HA 0.025 4.342 4.320 -0.006 0.000 0.193 338 K C -0.256 176.306 176.600 -0.063 0.000 1.024 338 K CA 0.083 56.303 56.287 -0.112 0.000 1.077 338 K CB 0.553 32.994 32.500 -0.098 0.000 0.833 338 K HN -0.007 nan 8.250 nan 0.000 0.517 339 K N -0.388 119.985 120.400 -0.045 0.000 3.125 339 K HA -0.178 4.138 4.320 -0.006 0.000 0.268 339 K C -0.401 176.181 176.600 -0.031 0.000 1.078 339 K CA 0.809 57.083 56.287 -0.021 0.000 0.775 339 K CB -2.427 30.069 32.500 -0.008 0.000 1.253 339 K HN 0.360 nan 8.250 nan 0.000 0.486 340 A N 0.495 123.288 122.820 -0.044 0.000 2.264 340 A HA 0.468 4.784 4.320 -0.006 0.000 0.304 340 A C 0.426 177.985 177.584 -0.041 0.000 1.100 340 A CA -0.484 51.529 52.037 -0.041 0.000 0.839 340 A CB 0.552 19.524 19.000 -0.047 0.000 1.121 340 A HN 0.276 nan 8.150 nan 0.000 0.496 341 E N -0.149 120.032 120.200 -0.031 0.000 2.392 341 E HA 0.369 4.715 4.350 -0.006 0.000 0.259 341 E C -0.747 175.831 176.600 -0.036 0.000 1.108 341 E CA -0.045 56.338 56.400 -0.028 0.000 0.916 341 E CB 0.569 30.260 29.700 -0.014 0.000 0.989 341 E HN 0.482 nan 8.360 nan 0.000 0.432 342 L N 1.724 122.924 121.223 -0.039 0.000 2.358 342 L HA 0.321 4.658 4.340 -0.006 0.000 0.268 342 L C 0.368 177.233 176.870 -0.009 0.000 1.032 342 L CA -1.139 53.672 54.840 -0.048 0.000 0.805 342 L CB 0.701 42.712 42.059 -0.080 0.000 1.253 342 L HN 0.399 nan 8.230 nan 0.000 0.452 343 N N 1.762 120.467 118.700 0.009 0.000 2.518 343 N HA 0.227 4.963 4.740 -0.006 0.000 0.266 343 N C -2.298 173.268 175.510 0.094 0.000 1.196 343 N CA -0.912 52.188 53.050 0.084 0.000 0.947 343 N CB 0.424 39.025 38.487 0.189 0.000 1.098 343 N HN 0.371 nan 8.380 nan 0.000 0.450 344 P HA 0.085 nan 4.420 nan 0.000 0.274 344 P C -0.710 176.719 177.300 0.214 0.000 1.231 344 P CA -0.137 63.036 63.100 0.122 0.000 0.790 344 P CB 0.926 32.683 31.700 0.095 0.000 0.951 345 Q N 1.269 121.175 119.800 0.176 0.000 2.293 345 Q HA 0.302 4.638 4.340 -0.006 0.000 0.251 345 Q C 0.156 176.285 176.000 0.214 0.000 0.930 345 Q CA -0.129 55.828 55.803 0.256 0.000 0.893 345 Q CB 1.053 29.944 28.738 0.254 0.000 1.215 345 Q HN 0.306 nan 8.270 nan 0.000 0.425 346 R N 2.982 123.651 120.500 0.282 0.000 2.505 346 R HA 0.188 4.524 4.340 -0.006 0.000 0.284 346 R C -2.006 174.129 176.300 -0.275 0.000 1.324 346 R CA -1.630 54.503 56.100 0.055 0.000 1.432 346 R CB 0.683 31.040 30.300 0.094 0.000 1.107 346 R HN 0.474 nan 8.270 nan 0.000 0.587 347 P HA -0.270 nan 4.420 nan 0.000 0.217 347 P C 1.073 177.899 177.300 -0.789 0.000 1.148 347 P CA 1.184 63.438 63.100 -1.410 0.000 0.828 347 P CB 0.273 31.550 31.700 -0.703 0.000 0.783 348 E N 0.052 120.047 120.200 -0.342 0.000 2.265 348 E HA -0.130 4.217 4.350 -0.006 0.000 0.196 348 E C 0.954 177.509 176.600 -0.075 0.000 0.996 348 E CA 1.653 57.964 56.400 -0.148 0.000 0.832 348 E CB -0.905 28.749 29.700 -0.077 0.000 0.756 348 E HN 0.342 nan 8.360 nan 0.000 0.491 349 S N -0.635 115.021 115.700 -0.073 0.000 2.575 349 S HA 0.198 4.664 4.470 -0.006 0.000 0.237 349 S C 1.067 175.766 174.600 0.166 0.000 0.975 349 S CA -0.684 57.546 58.200 0.049 0.000 0.960 349 S CB -0.317 62.920 63.200 0.061 0.000 0.822 349 S HN -0.023 nan 8.310 nan 0.000 0.472 350 F N 1.877 121.770 119.950 -0.094 0.000 2.171 350 F HA 0.192 4.715 4.527 -0.007 0.000 0.300 350 F C 0.395 175.952 175.800 -0.405 0.000 1.090 350 F CA -0.359 57.462 58.000 -0.299 0.000 1.293 350 F CB -0.730 37.931 39.000 -0.565 0.000 1.013 350 F HN 0.263 nan 8.300 nan 0.000 0.486 351 Y N -0.498 119.937 120.300 0.224 0.000 2.352 351 Y HA 0.548 5.094 4.550 -0.005 0.000 0.339 351 Y C 0.868 176.791 175.900 0.038 0.000 0.992 351 Y CA -0.962 57.203 58.100 0.109 0.000 1.100 351 Y CB 0.824 39.367 38.460 0.138 0.000 1.192 351 Y HN 0.246 nan 8.280 nan 0.000 0.458 352 G N 1.085 109.966 108.800 0.135 0.000 2.752 352 G HA2 0.304 4.260 3.960 -0.006 0.000 0.234 352 G HA3 0.304 4.260 3.960 -0.006 0.000 0.234 352 G C 0.254 175.135 174.900 -0.032 0.000 1.367 352 G CA -0.067 45.054 45.100 0.035 0.000 0.879 352 G HN 1.875 nan 8.290 nan 0.000 0.563 353 G N -2.089 106.689 108.800 -0.036 0.000 2.527 353 G HA2 0.497 4.453 3.960 -0.006 0.000 0.227 353 G HA3 0.497 4.453 3.960 -0.006 0.000 0.227 353 G C 1.182 176.029 174.900 -0.089 0.000 1.291 353 G CA 1.032 46.105 45.100 -0.045 0.000 0.904 353 G HN 2.675 nan 8.290 nan 0.000 0.577 354 G N -2.385 106.374 108.800 -0.069 0.000 3.302 354 G HA2 0.746 4.702 3.960 -0.006 0.000 0.170 354 G HA3 0.746 4.702 3.960 -0.006 0.000 0.170 354 G C 1.455 176.345 174.900 -0.016 0.000 1.119 354 G CA 1.436 46.498 45.100 -0.063 0.000 0.826 354 G HN 1.956 nan 8.290 nan 0.000 0.646 355 A N -0.586 122.265 122.820 0.052 0.000 1.933 355 A HA 0.103 4.419 4.320 -0.006 0.000 0.218 355 A C 1.290 178.937 177.584 0.106 0.000 1.175 355 A CA 1.584 53.699 52.037 0.129 0.000 0.628 355 A CB -0.630 18.421 19.000 0.086 0.000 0.814 355 A HN 0.576 nan 8.150 nan 0.000 0.444 356 E N -0.450 119.774 120.200 0.040 0.000 2.480 356 E HA 0.301 4.648 4.350 -0.006 0.000 0.258 356 E C 0.994 177.608 176.600 0.022 0.000 0.984 356 E CA 0.555 56.956 56.400 0.002 0.000 0.930 356 E CB -0.170 29.521 29.700 -0.015 0.000 0.936 356 E HN 0.781 nan 8.360 nan 0.000 0.466 357 G N 3.380 112.152 108.800 -0.046 0.000 2.160 357 G HA2 -0.326 3.631 3.960 -0.006 0.000 0.251 357 G HA3 -0.326 3.631 3.960 -0.006 0.000 0.251 357 G C -0.126 174.962 174.900 0.313 0.000 1.008 357 G CA 0.649 45.757 45.100 0.013 0.000 0.724 357 G HN 0.656 nan 8.290 nan 0.000 0.514 358 Y N -0.338 120.012 120.300 0.084 0.000 3.208 358 Y HA 0.235 4.781 4.550 -0.006 0.000 0.205 358 Y C 2.322 178.362 175.900 0.234 0.000 0.923 358 Y CA 1.953 60.115 58.100 0.104 0.000 1.596 358 Y CB 0.069 38.490 38.460 -0.065 0.000 1.478 358 Y HN 0.452 nan 8.280 nan 0.000 0.409 359 T N -2.056 112.573 114.554 0.124 0.000 3.176 359 T HA 0.187 4.533 4.350 -0.006 0.000 0.263 359 T C 0.603 175.347 174.700 0.074 0.000 1.021 359 T CA 0.399 62.532 62.100 0.055 0.000 0.905 359 T CB 0.101 68.990 68.868 0.035 0.000 1.057 359 T HN 0.090 nan 8.240 nan 0.000 0.558 360 D N 0.760 121.194 120.400 0.057 0.000 2.249 360 D HA 0.079 4.715 4.640 -0.006 0.000 0.205 360 D C -0.368 175.872 176.300 -0.099 0.000 0.962 360 D CA 0.156 54.112 54.000 -0.072 0.000 0.860 360 D CB -0.077 40.594 40.800 -0.214 0.000 0.955 360 D HN 0.518 nan 8.370 nan 0.000 0.505 361 Y N 1.914 122.244 120.300 0.050 0.000 2.436 361 Y HA 0.233 4.779 4.550 -0.007 0.000 0.336 361 Y C -1.596 174.314 175.900 0.017 0.000 1.049 361 Y CA -1.943 56.180 58.100 0.038 0.000 1.294 361 Y CB 0.327 38.816 38.460 0.048 0.000 1.179 361 Y HN -0.003 nan 8.280 nan 0.000 0.520 362 P HA 0.147 nan 4.420 nan 0.000 0.274 362 P C -0.553 176.784 177.300 0.063 0.000 1.231 362 P CA -0.306 62.839 63.100 0.075 0.000 0.790 362 P CB 1.469 33.197 31.700 0.046 0.000 0.951 363 S N 0.807 116.527 115.700 0.035 0.000 2.713 363 S HA 0.350 4.816 4.470 -0.006 0.000 0.283 363 S C 0.550 175.153 174.600 0.005 0.000 1.161 363 S CA -0.502 57.706 58.200 0.014 0.000 0.999 363 S CB 0.191 63.396 63.200 0.008 0.000 1.039 363 S HN 0.286 nan 8.310 nan 0.000 0.548 364 L N 0.000 121.218 121.223 -0.009 0.000 2.949 364 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 364 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 364 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502