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 3isc_1_A DATA FIRST_RESID 7 DATA SEQUENCE PQETLNGGIT DMLTELANFE KNVSQAIHKY NAYRKAASVI AKYPHKIKSG DATA SEQUENCE AEAKKLPGVG TKIAEKIDEF LATGKLRKLE KIRQDDTSSS INFLTRVSGI DATA SEQUENCE GPSAARKFVD EGIKTLEDLR KNEDKLNHHQ RIGLKYFGDF EKRIPREEML DATA SEQUENCE QMQDIVLNEV KKVDSEYIAT VCGSFRRGAE SSGDMDVLLT HPSFTSESXX DATA SEQUENCE QPKLLHQVVE QLQKVHFITD TLSKGETKFM GVCQLPSKND EKEYPHRRID DATA SEQUENCE IRLIPKDQYY CGVLYFTGSD IFNKNMRAHA LEKGFTINEY TIRPLGVTGV DATA SEQUENCE AGEPLPVDSE KDIFDYIQWK YREPKDRSE 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.290 177.300 -0.017 0.000 1.155 7 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 7 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 8 Q N -0.115 119.680 119.800 -0.009 0.000 2.301 8 Q HA 0.693 4.965 4.340 -0.114 0.000 0.267 8 Q C 1.021 177.031 176.000 0.017 0.000 1.035 8 Q CA 0.241 56.046 55.803 0.004 0.000 0.856 8 Q CB 0.525 29.265 28.738 0.003 0.000 1.337 8 Q HN 0.698 nan 8.270 nan 0.000 0.450 9 E N 0.080 120.292 120.200 0.019 0.000 2.049 9 E HA -0.244 4.037 4.350 -0.114 0.000 0.198 9 E C 2.065 178.686 176.600 0.035 0.000 1.007 9 E CA 2.651 59.066 56.400 0.026 0.000 0.809 9 E CB -1.578 28.137 29.700 0.025 0.000 0.749 9 E HN 1.386 nan 8.360 nan 0.000 0.450 10 T N -0.915 113.661 114.554 0.036 0.000 3.052 10 T HA -0.041 4.240 4.350 -0.114 0.000 0.270 10 T C 1.880 176.613 174.700 0.055 0.000 1.147 10 T CA 1.255 63.382 62.100 0.046 0.000 1.089 10 T CB -0.215 68.675 68.868 0.038 0.000 0.875 10 T HN 0.240 nan 8.240 nan 0.000 0.541 11 L N 1.383 122.636 121.223 0.049 0.000 2.007 11 L HA 0.217 4.488 4.340 -0.114 0.000 0.205 11 L C 1.280 178.202 176.870 0.087 0.000 1.073 11 L CA 1.653 56.529 54.840 0.060 0.000 0.744 11 L CB -0.301 41.784 42.059 0.043 0.000 0.898 11 L HN 0.247 nan 8.230 nan 0.000 0.435 12 N N -1.301 117.446 118.700 0.078 0.000 2.377 12 N HA 0.174 4.845 4.740 -0.114 0.000 0.259 12 N C 1.248 176.777 175.510 0.032 0.000 1.332 12 N CA 0.709 53.805 53.050 0.077 0.000 0.877 12 N CB 0.662 39.201 38.487 0.087 0.000 1.299 12 N HN 0.355 nan 8.380 nan 0.000 0.501 13 G N 0.739 109.565 108.800 0.043 0.000 2.442 13 G HA2 -0.228 3.663 3.960 -0.114 0.000 0.219 13 G HA3 -0.228 3.663 3.960 -0.114 0.000 0.219 13 G C 1.475 176.372 174.900 -0.005 0.000 1.141 13 G CA 1.254 46.368 45.100 0.024 0.000 0.763 13 G HN 0.360 nan 8.290 nan 0.000 0.554 14 G N 0.992 109.815 108.800 0.038 0.000 2.446 14 G HA2 -0.179 3.712 3.960 -0.114 0.000 0.217 14 G HA3 -0.179 3.712 3.960 -0.114 0.000 0.217 14 G C 1.771 176.349 174.900 -0.537 0.000 1.168 14 G CA 0.855 45.953 45.100 -0.003 0.000 0.771 14 G HN 0.447 nan 8.290 nan 0.000 0.551 15 I N 1.453 121.714 120.570 -0.515 0.000 2.202 15 I HA -0.174 3.928 4.170 -0.114 0.000 0.242 15 I C 3.237 179.188 176.117 -0.277 0.000 1.091 15 I CA 1.786 62.769 61.300 -0.529 0.000 1.368 15 I CB -0.597 37.249 38.000 -0.256 0.000 1.058 15 I HN 0.331 nan 8.210 nan 0.000 0.410 16 T N -2.209 112.257 114.554 -0.146 0.000 2.821 16 T HA -0.161 4.120 4.350 -0.114 0.000 0.267 16 T C 1.541 176.195 174.700 -0.077 0.000 1.046 16 T CA 1.267 63.319 62.100 -0.079 0.000 1.139 16 T CB -0.407 68.442 68.868 -0.032 0.000 0.871 16 T HN 0.204 nan 8.240 nan 0.000 0.454 17 D N 0.984 121.333 120.400 -0.085 0.000 2.117 17 D HA -0.047 4.524 4.640 -0.114 0.000 0.197 17 D C 2.008 178.266 176.300 -0.070 0.000 0.987 17 D CA 1.149 55.119 54.000 -0.050 0.000 0.829 17 D CB -0.405 40.384 40.800 -0.019 0.000 0.961 17 D HN 0.443 nan 8.370 nan 0.000 0.460 18 M N 0.295 119.805 119.600 -0.149 0.000 2.065 18 M HA -0.177 4.234 4.480 -0.114 0.000 0.259 18 M C 2.006 178.224 176.300 -0.136 0.000 1.069 18 M CA 1.418 56.629 55.300 -0.149 0.000 1.110 18 M CB -0.087 32.337 32.600 -0.294 0.000 1.328 18 M HN -0.043 nan 8.290 nan 0.000 0.405 19 L N -0.533 120.611 121.223 -0.133 0.000 2.083 19 L HA -0.184 4.088 4.340 -0.114 0.000 0.209 19 L C 2.364 179.166 176.870 -0.113 0.000 1.083 19 L CA 1.604 56.379 54.840 -0.109 0.000 0.752 19 L CB -1.152 40.916 42.059 0.014 0.000 0.899 19 L HN 0.370 nan 8.230 nan 0.000 0.433 20 T N -1.054 113.467 114.554 -0.055 0.000 2.821 20 T HA -0.212 4.070 4.350 -0.114 0.000 0.267 20 T C 1.808 176.500 174.700 -0.014 0.000 1.046 20 T CA 1.274 63.363 62.100 -0.018 0.000 1.139 20 T CB -0.065 68.802 68.868 -0.002 0.000 0.871 20 T HN 0.346 nan 8.240 nan 0.000 0.454 21 E N 0.461 120.650 120.200 -0.018 0.000 2.072 21 E HA -0.054 4.227 4.350 -0.114 0.000 0.191 21 E C 2.137 178.786 176.600 0.083 0.000 0.985 21 E CA 0.686 57.110 56.400 0.039 0.000 0.801 21 E CB -0.132 29.627 29.700 0.098 0.000 0.750 21 E HN 0.416 nan 8.360 nan 0.000 0.452 22 L N 0.300 121.472 121.223 -0.086 0.000 2.046 22 L HA -0.187 4.084 4.340 -0.114 0.000 0.208 22 L C 2.616 179.367 176.870 -0.199 0.000 1.077 22 L CA 1.032 55.715 54.840 -0.261 0.000 0.747 22 L CB -0.449 41.078 42.059 -0.887 0.000 0.896 22 L HN 0.197 nan 8.230 nan 0.000 0.432 23 A N 0.393 123.123 122.820 -0.150 0.000 1.883 23 A HA -0.245 4.007 4.320 -0.114 0.000 0.217 23 A C 2.054 179.828 177.584 0.316 0.000 1.186 23 A CA 2.113 54.260 52.037 0.183 0.000 0.624 23 A CB -0.622 18.464 19.000 0.144 0.000 0.822 23 A HN 0.466 nan 8.150 nan 0.000 0.444 24 N N -0.731 118.053 118.700 0.141 0.000 2.120 24 N HA -0.118 4.553 4.740 -0.114 0.000 0.188 24 N C 1.376 176.834 175.510 -0.086 0.000 1.024 24 N CA 1.431 54.476 53.050 -0.008 0.000 0.852 24 N CB -0.630 37.758 38.487 -0.164 0.000 1.003 24 N HN 0.497 nan 8.380 nan 0.000 0.424 25 F N 1.912 121.887 119.950 0.041 0.000 2.234 25 F HA -0.043 4.415 4.527 -0.114 0.000 0.299 25 F C 2.340 178.171 175.800 0.052 0.000 1.087 25 F CA 0.797 58.817 58.000 0.033 0.000 1.340 25 F CB -0.123 38.885 39.000 0.014 0.000 1.031 25 F HN -0.039 nan 8.300 nan 0.000 0.500 26 E N 0.369 120.726 120.200 0.261 0.000 2.072 26 E HA -0.216 4.065 4.350 -0.114 0.000 0.191 26 E C 2.170 178.853 176.600 0.139 0.000 0.985 26 E CA 1.084 57.623 56.400 0.232 0.000 0.801 26 E CB -0.407 29.492 29.700 0.332 0.000 0.750 26 E HN 0.401 nan 8.360 nan 0.000 0.452 27 K N 0.564 121.009 120.400 0.075 0.000 2.007 27 K HA -0.071 4.181 4.320 -0.114 0.000 0.206 27 K C 1.625 178.157 176.600 -0.112 0.000 1.047 27 K CA 1.300 57.510 56.287 -0.129 0.000 0.937 27 K CB 0.121 32.292 32.500 -0.549 0.000 0.718 27 K HN -0.026 nan 8.250 nan 0.000 0.438 28 N N -0.128 118.519 118.700 -0.089 0.000 2.395 28 N HA -0.051 4.620 4.740 -0.114 0.000 0.175 28 N C 1.583 177.097 175.510 0.007 0.000 1.029 28 N CA 0.874 53.883 53.050 -0.068 0.000 0.897 28 N CB 0.506 38.929 38.487 -0.107 0.000 0.991 28 N HN 0.070 nan 8.380 nan 0.000 0.441 29 V N -0.277 119.683 119.914 0.077 0.000 2.743 29 V HA 0.109 4.160 4.120 -0.114 0.000 0.237 29 V C 1.848 177.999 176.094 0.094 0.000 1.113 29 V CA 0.759 63.133 62.300 0.123 0.000 1.141 29 V CB -0.136 31.840 31.823 0.255 0.000 0.873 29 V HN 0.093 nan 8.190 nan 0.000 0.486 30 S N -0.840 114.925 115.700 0.107 0.000 2.496 30 S HA -0.013 4.388 4.470 -0.114 0.000 0.224 30 S C 0.639 175.273 174.600 0.056 0.000 0.996 30 S CA 0.129 58.380 58.200 0.084 0.000 0.927 30 S CB -0.160 63.104 63.200 0.108 0.000 0.774 30 S HN 0.666 nan 8.310 nan 0.000 0.524 31 Q N -0.454 119.369 119.800 0.039 0.000 2.460 31 Q HA -0.204 4.067 4.340 -0.114 0.000 0.311 31 Q C -0.316 175.691 176.000 0.012 0.000 1.396 31 Q CA 0.466 56.271 55.803 0.004 0.000 0.838 31 Q CB -1.746 26.990 28.738 -0.003 0.000 1.140 31 Q HN 0.502 nan 8.270 nan 0.000 0.415 32 A N 0.518 123.362 122.820 0.039 0.000 2.938 32 A HA 0.438 4.690 4.320 -0.114 0.000 0.344 32 A C 0.583 178.201 177.584 0.057 0.000 1.142 32 A CA -0.410 51.661 52.037 0.056 0.000 0.841 32 A CB 0.276 19.340 19.000 0.106 0.000 1.083 32 A HN 0.406 nan 8.150 nan 0.000 0.479 33 I N 0.952 121.486 120.570 -0.061 0.000 2.264 33 I HA -0.244 3.857 4.170 -0.114 0.000 0.248 33 I C 1.993 178.119 176.117 0.015 0.000 1.111 33 I CA 1.922 63.187 61.300 -0.060 0.000 1.382 33 I CB -0.128 37.741 38.000 -0.218 0.000 1.060 33 I HN 0.705 nan 8.210 nan 0.000 0.418 34 H N 0.468 119.614 119.070 0.127 0.000 2.462 34 H HA -0.029 4.458 4.556 -0.115 0.000 0.292 34 H C 2.118 177.485 175.328 0.064 0.000 1.049 34 H CA 1.080 57.178 56.048 0.083 0.000 1.334 34 H CB -0.196 29.593 29.762 0.044 0.000 1.404 34 H HN 0.420 nan 8.280 nan 0.000 0.544 35 K N 0.271 120.781 120.400 0.183 0.000 2.116 35 K HA -0.118 4.133 4.320 -0.114 0.000 0.203 35 K C 2.090 178.810 176.600 0.201 0.000 1.052 35 K CA 0.641 56.997 56.287 0.116 0.000 0.952 35 K CB -0.134 32.458 32.500 0.154 0.000 0.729 35 K HN 0.210 nan 8.250 nan 0.000 0.446 36 Y N 2.703 123.090 120.300 0.145 0.000 2.128 36 Y HA -0.236 4.245 4.550 -0.115 0.000 0.284 36 Y C 1.683 177.666 175.900 0.138 0.000 1.154 36 Y CA 1.588 59.786 58.100 0.164 0.000 1.149 36 Y CB -0.374 38.133 38.460 0.078 0.000 0.976 36 Y HN 0.050 nan 8.280 nan 0.000 0.505 37 N N 0.564 119.194 118.700 -0.116 0.000 2.331 37 N HA -0.099 4.572 4.740 -0.114 0.000 0.180 37 N C 1.965 177.399 175.510 -0.127 0.000 1.019 37 N CA 1.137 54.052 53.050 -0.225 0.000 0.881 37 N CB -0.463 38.011 38.487 -0.022 0.000 0.972 37 N HN 0.561 nan 8.380 nan 0.000 0.435 38 A N 0.532 123.305 122.820 -0.079 0.000 1.877 38 A HA -0.145 4.107 4.320 -0.114 0.000 0.216 38 A C 1.836 179.332 177.584 -0.147 0.000 1.186 38 A CA 1.043 52.999 52.037 -0.135 0.000 0.620 38 A CB -0.857 18.017 19.000 -0.210 0.000 0.822 38 A HN 0.216 nan 8.150 nan 0.000 0.443 39 Y N 0.008 120.270 120.300 -0.065 0.000 2.224 39 Y HA -0.146 4.335 4.550 -0.115 0.000 0.289 39 Y C 2.645 178.479 175.900 -0.110 0.000 1.146 39 Y CA 1.615 59.676 58.100 -0.064 0.000 1.182 39 Y CB -0.347 38.098 38.460 -0.025 0.000 0.983 39 Y HN 0.252 nan 8.280 nan 0.000 0.524 40 R N 0.027 120.497 120.500 -0.051 0.000 2.075 40 R HA -0.166 4.105 4.340 -0.114 0.000 0.232 40 R C 2.293 178.552 176.300 -0.069 0.000 1.126 40 R CA 1.558 57.584 56.100 -0.122 0.000 0.963 40 R CB -0.269 29.850 30.300 -0.303 0.000 0.858 40 R HN 0.246 nan 8.270 nan 0.000 0.435 41 K N 0.807 121.164 120.400 -0.071 0.000 2.057 41 K HA -0.133 4.119 4.320 -0.114 0.000 0.207 41 K C 2.067 178.649 176.600 -0.029 0.000 1.049 41 K CA 1.500 57.759 56.287 -0.046 0.000 0.931 41 K CB -0.107 32.363 32.500 -0.050 0.000 0.714 41 K HN 0.160 nan 8.250 nan 0.000 0.440 42 A N 0.986 123.792 122.820 -0.023 0.000 1.902 42 A HA -0.083 4.169 4.320 -0.114 0.000 0.217 42 A C 2.324 179.907 177.584 -0.001 0.000 1.181 42 A CA 1.821 53.851 52.037 -0.012 0.000 0.623 42 A CB -0.781 18.222 19.000 0.005 0.000 0.818 42 A HN 0.499 nan 8.150 nan 0.000 0.443 43 A N -0.604 122.222 122.820 0.010 0.000 1.933 43 A HA -0.044 4.207 4.320 -0.114 0.000 0.218 43 A C 2.444 180.029 177.584 0.000 0.000 1.175 43 A CA 2.027 54.066 52.037 0.002 0.000 0.628 43 A CB -0.784 18.216 19.000 0.001 0.000 0.814 43 A HN 0.449 nan 8.150 nan 0.000 0.444 44 S N -0.821 114.878 115.700 -0.003 0.000 2.355 44 S HA -0.134 4.267 4.470 -0.114 0.000 0.222 44 S C 1.918 176.528 174.600 0.017 0.000 1.031 44 S CA 1.251 59.453 58.200 0.004 0.000 0.993 44 S CB -0.609 62.590 63.200 -0.002 0.000 0.859 44 S HN 0.386 nan 8.310 nan 0.000 0.453 45 V N 1.932 121.852 119.914 0.011 0.000 2.407 45 V HA -0.120 3.932 4.120 -0.114 0.000 0.248 45 V C 1.796 177.914 176.094 0.039 0.000 1.055 45 V CA 1.511 63.824 62.300 0.022 0.000 1.049 45 V CB -0.398 31.425 31.823 0.000 0.000 0.662 45 V HN 0.467 nan 8.190 nan 0.000 0.455 46 I N 0.034 120.614 120.570 0.016 0.000 2.353 46 I HA -0.104 3.997 4.170 -0.114 0.000 0.248 46 I C 2.571 178.741 176.117 0.088 0.000 1.119 46 I CA 1.206 62.524 61.300 0.029 0.000 1.417 46 I CB -0.525 37.467 38.000 -0.013 0.000 1.078 46 I HN 0.346 nan 8.210 nan 0.000 0.421 47 A N 0.598 123.450 122.820 0.054 0.000 2.070 47 A HA -0.175 4.076 4.320 -0.114 0.000 0.220 47 A C 2.144 179.764 177.584 0.060 0.000 1.159 47 A CA 1.428 53.495 52.037 0.050 0.000 0.656 47 A CB -0.324 18.692 19.000 0.027 0.000 0.800 47 A HN 0.359 nan 8.150 nan 0.000 0.453 48 K N -2.154 118.292 120.400 0.078 0.000 2.361 48 K HA 0.105 4.356 4.320 -0.114 0.000 0.194 48 K C -0.182 176.480 176.600 0.103 0.000 1.032 48 K CA -0.269 56.059 56.287 0.069 0.000 1.048 48 K CB 0.110 32.646 32.500 0.059 0.000 0.842 48 K HN 0.558 nan 8.250 nan 0.000 0.526 49 Y N 4.393 124.694 120.300 0.001 0.000 2.605 49 Y HA 0.011 4.491 4.550 -0.116 0.000 0.336 49 Y C -1.802 174.077 175.900 -0.034 0.000 1.111 49 Y CA -1.932 56.177 58.100 0.014 0.000 1.422 49 Y CB 0.759 39.247 38.460 0.047 0.000 1.193 49 Y HN -0.008 nan 8.280 nan 0.000 0.526 50 P HA 0.055 nan 4.420 nan 0.000 0.235 50 P C -1.257 175.476 177.300 -0.944 0.000 1.725 50 P CA 0.810 63.581 63.100 -0.549 0.000 0.894 50 P CB -0.019 31.369 31.700 -0.521 0.000 1.704 51 H N -0.811 118.043 119.070 -0.361 0.000 3.038 51 H HA 0.229 4.716 4.556 -0.114 0.000 0.362 51 H C -0.454 174.908 175.328 0.056 0.000 1.167 51 H CA -0.788 55.132 56.048 -0.214 0.000 1.197 51 H CB 2.079 31.610 29.762 -0.386 0.000 1.840 51 H HN -0.014 nan 8.280 nan 0.000 0.540 52 K N 3.299 123.817 120.400 0.198 0.000 2.338 52 K HA 0.222 4.473 4.320 -0.114 0.000 0.290 52 K C 0.001 176.738 176.600 0.228 0.000 1.069 52 K CA -0.370 56.029 56.287 0.187 0.000 0.941 52 K CB 0.066 32.642 32.500 0.126 0.000 1.023 52 K HN 0.414 nan 8.250 nan 0.000 0.477 53 I N 5.254 125.976 120.570 0.252 0.000 2.752 53 I HA -0.125 3.976 4.170 -0.114 0.000 0.289 53 I C 1.173 177.375 176.117 0.141 0.000 1.197 53 I CA 0.647 62.069 61.300 0.204 0.000 1.432 53 I CB 0.572 38.645 38.000 0.122 0.000 1.359 53 I HN 0.666 nan 8.210 nan 0.000 0.571 54 K N 3.627 124.095 120.400 0.115 0.000 2.354 54 K HA 0.128 4.379 4.320 -0.114 0.000 0.194 54 K C 0.107 176.747 176.600 0.067 0.000 1.038 54 K CA 0.200 56.537 56.287 0.084 0.000 1.052 54 K CB 0.417 32.956 32.500 0.066 0.000 0.861 54 K HN 0.821 nan 8.250 nan 0.000 0.535 55 S N -2.658 113.078 115.700 0.059 0.000 2.587 55 S HA 0.320 4.722 4.470 -0.114 0.000 0.269 55 S C 0.792 175.410 174.600 0.029 0.000 1.154 55 S CA -0.585 57.641 58.200 0.044 0.000 0.824 55 S CB 1.095 64.314 63.200 0.032 0.000 1.118 55 S HN 0.037 nan 8.310 nan 0.000 0.462 56 G N 0.603 109.421 108.800 0.028 0.000 2.422 56 G HA2 0.163 4.054 3.960 -0.114 0.000 0.218 56 G HA3 0.163 4.054 3.960 -0.114 0.000 0.218 56 G C 1.457 176.353 174.900 -0.006 0.000 1.140 56 G CA 0.923 46.032 45.100 0.014 0.000 0.775 56 G HN 1.319 nan 8.290 nan 0.000 0.545 57 A N 0.800 123.620 122.820 0.000 0.000 1.902 57 A HA -0.069 4.182 4.320 -0.114 0.000 0.217 57 A C 2.131 179.703 177.584 -0.020 0.000 1.181 57 A CA 2.034 54.067 52.037 -0.007 0.000 0.623 57 A CB -0.468 18.534 19.000 0.002 0.000 0.818 57 A HN 0.476 nan 8.150 nan 0.000 0.443 58 E N -0.155 120.035 120.200 -0.018 0.000 2.051 58 E HA -0.147 4.134 4.350 -0.114 0.000 0.192 58 E C 2.130 178.659 176.600 -0.119 0.000 0.991 58 E CA 1.101 57.482 56.400 -0.032 0.000 0.799 58 E CB -0.259 29.445 29.700 0.007 0.000 0.748 58 E HN 0.532 nan 8.360 nan 0.000 0.449 59 A N 1.247 123.988 122.820 -0.131 0.000 1.969 59 A HA -0.173 4.078 4.320 -0.114 0.000 0.218 59 A C 2.072 179.573 177.584 -0.139 0.000 1.169 59 A CA 1.490 53.410 52.037 -0.196 0.000 0.635 59 A CB -0.420 18.504 19.000 -0.127 0.000 0.810 59 A HN 0.185 nan 8.150 nan 0.000 0.445 60 K N 0.117 120.469 120.400 -0.081 0.000 2.360 60 K HA -0.109 4.142 4.320 -0.114 0.000 0.201 60 K C 1.525 178.092 176.600 -0.055 0.000 1.046 60 K CA 1.249 57.502 56.287 -0.057 0.000 0.945 60 K CB -0.104 32.376 32.500 -0.033 0.000 0.750 60 K HN 0.476 nan 8.250 nan 0.000 0.464 61 K N 0.251 120.613 120.400 -0.064 0.000 2.365 61 K HA 0.013 4.264 4.320 -0.114 0.000 0.199 61 K C 0.197 176.771 176.600 -0.043 0.000 1.045 61 K CA 0.315 56.578 56.287 -0.040 0.000 0.962 61 K CB 0.054 32.541 32.500 -0.022 0.000 0.759 61 K HN 0.142 nan 8.250 nan 0.000 0.469 62 L N 3.554 124.728 121.223 -0.082 0.000 2.326 62 L HA 0.198 4.469 4.340 -0.114 0.000 0.278 62 L C -2.070 174.774 176.870 -0.044 0.000 1.092 62 L CA -2.286 52.514 54.840 -0.067 0.000 0.810 62 L CB 0.294 42.276 42.059 -0.128 0.000 1.153 62 L HN -0.110 nan 8.230 nan 0.000 0.439 63 P HA 0.042 nan 4.420 nan 0.000 0.266 63 P C 0.687 177.970 177.300 -0.028 0.000 1.215 63 P CA 0.639 63.728 63.100 -0.020 0.000 0.763 63 P CB 1.181 32.877 31.700 -0.006 0.000 0.806 64 G N 2.059 110.838 108.800 -0.036 0.000 2.253 64 G HA2 -0.173 3.718 3.960 -0.114 0.000 0.209 64 G HA3 -0.173 3.718 3.960 -0.114 0.000 0.209 64 G C -0.243 174.623 174.900 -0.056 0.000 0.997 64 G CA -0.261 44.812 45.100 -0.046 0.000 0.640 64 G HN 0.520 nan 8.290 nan 0.000 0.496 65 V N 2.078 121.960 119.914 -0.053 0.000 2.350 65 V HA 0.720 4.771 4.120 -0.114 0.000 0.276 65 V C 1.059 177.123 176.094 -0.049 0.000 1.028 65 V CA 0.308 62.575 62.300 -0.054 0.000 0.860 65 V CB 0.872 32.658 31.823 -0.063 0.000 0.990 65 V HN 0.695 nan 8.190 nan 0.000 0.453 66 G N 2.975 111.744 108.800 -0.051 0.000 2.828 66 G HA2 0.367 4.258 3.960 -0.114 0.000 0.244 66 G HA3 0.367 4.258 3.960 -0.114 0.000 0.244 66 G C 0.944 175.828 174.900 -0.028 0.000 1.365 66 G CA 0.303 45.378 45.100 -0.042 0.000 1.041 66 G HN 0.490 nan 8.290 nan 0.000 0.560 67 T N 0.630 115.171 114.554 -0.022 0.000 2.684 67 T HA -0.100 4.181 4.350 -0.114 0.000 0.267 67 T C 2.455 177.155 174.700 0.000 0.000 1.036 67 T CA 1.349 63.444 62.100 -0.010 0.000 1.148 67 T CB -0.127 68.736 68.868 -0.008 0.000 0.863 67 T HN 0.227 nan 8.240 nan 0.000 0.436 68 K N 0.956 121.355 120.400 -0.002 0.000 2.026 68 K HA 0.096 4.347 4.320 -0.114 0.000 0.208 68 K C 2.259 178.884 176.600 0.041 0.000 1.048 68 K CA 1.067 57.365 56.287 0.018 0.000 0.929 68 K CB -0.743 31.764 32.500 0.011 0.000 0.713 68 K HN 0.395 nan 8.250 nan 0.000 0.439 69 I N 1.059 121.647 120.570 0.029 0.000 2.394 69 I HA -0.228 3.873 4.170 -0.114 0.000 0.251 69 I C 2.380 178.521 176.117 0.041 0.000 1.136 69 I CA 0.868 62.205 61.300 0.061 0.000 1.425 69 I CB -0.319 37.704 38.000 0.039 0.000 1.079 69 I HN 0.046 nan 8.210 nan 0.000 0.425 70 A N 0.703 123.534 122.820 0.018 0.000 1.902 70 A HA -0.214 4.038 4.320 -0.114 0.000 0.217 70 A C 2.199 179.802 177.584 0.032 0.000 1.181 70 A CA 1.586 53.631 52.037 0.014 0.000 0.623 70 A CB -0.514 18.486 19.000 0.001 0.000 0.818 70 A HN 0.439 nan 8.150 nan 0.000 0.443 71 E N -0.124 120.098 120.200 0.035 0.000 2.110 71 E HA -0.195 4.086 4.350 -0.114 0.000 0.193 71 E C 2.030 178.667 176.600 0.062 0.000 0.988 71 E CA 1.334 57.760 56.400 0.043 0.000 0.804 71 E CB -0.176 29.547 29.700 0.038 0.000 0.745 71 E HN 0.587 nan 8.360 nan 0.000 0.458 72 K N 0.588 121.032 120.400 0.072 0.000 2.097 72 K HA -0.082 4.169 4.320 -0.114 0.000 0.205 72 K C 2.134 178.802 176.600 0.113 0.000 1.050 72 K CA 0.871 57.212 56.287 0.092 0.000 0.938 72 K CB -0.051 32.508 32.500 0.098 0.000 0.718 72 K HN 0.105 nan 8.250 nan 0.000 0.442 73 I N 1.345 121.969 120.570 0.089 0.000 2.286 73 I HA -0.277 3.824 4.170 -0.114 0.000 0.248 73 I C 1.692 177.899 176.117 0.150 0.000 1.115 73 I CA 1.107 62.474 61.300 0.111 0.000 1.392 73 I CB -0.212 37.822 38.000 0.057 0.000 1.065 73 I HN 0.165 nan 8.210 nan 0.000 0.418 74 D N 0.526 120.986 120.400 0.099 0.000 2.117 74 D HA -0.231 4.341 4.640 -0.114 0.000 0.197 74 D C 2.004 178.357 176.300 0.089 0.000 0.987 74 D CA 1.242 55.292 54.000 0.082 0.000 0.829 74 D CB -0.166 40.666 40.800 0.053 0.000 0.961 74 D HN 0.417 nan 8.370 nan 0.000 0.460 75 E N -0.362 119.897 120.200 0.099 0.000 2.051 75 E HA -0.183 4.099 4.350 -0.114 0.000 0.192 75 E C 2.085 178.749 176.600 0.107 0.000 0.991 75 E CA 0.560 57.012 56.400 0.087 0.000 0.799 75 E CB -0.196 29.556 29.700 0.087 0.000 0.748 75 E HN 0.212 nan 8.360 nan 0.000 0.449 76 F N 1.148 121.109 119.950 0.019 0.000 2.134 76 F HA -0.148 4.311 4.527 -0.113 0.000 0.299 76 F C 1.911 177.724 175.800 0.020 0.000 1.097 76 F CA 1.233 59.245 58.000 0.020 0.000 1.264 76 F CB -0.046 38.968 39.000 0.024 0.000 1.001 76 F HN 0.000 nan 8.300 nan 0.000 0.479 77 L N -0.268 121.035 121.223 0.133 0.000 2.093 77 L HA -0.154 4.117 4.340 -0.114 0.000 0.208 77 L C 2.697 179.531 176.870 -0.059 0.000 1.085 77 L CA 1.129 55.988 54.840 0.032 0.000 0.755 77 L CB -1.011 41.116 42.059 0.113 0.000 0.904 77 L HN 0.264 nan 8.230 nan 0.000 0.435 78 A N -0.545 122.255 122.820 -0.033 0.000 1.975 78 A HA -0.105 4.146 4.320 -0.114 0.000 0.215 78 A C 2.243 179.784 177.584 -0.072 0.000 1.170 78 A CA 1.678 53.692 52.037 -0.038 0.000 0.656 78 A CB -0.412 18.583 19.000 -0.008 0.000 0.821 78 A HN 0.466 nan 8.150 nan 0.000 0.449 79 T N -6.032 108.461 114.554 -0.100 0.000 2.971 79 T HA 0.422 4.703 4.350 -0.114 0.000 0.252 79 T C 1.318 175.903 174.700 -0.191 0.000 1.022 79 T CA 1.148 63.183 62.100 -0.108 0.000 0.980 79 T CB 0.347 69.181 68.868 -0.057 0.000 1.044 79 T HN 1.677 nan 8.240 nan 0.000 0.501 80 G N 2.317 110.888 108.800 -0.382 0.000 2.136 80 G HA2 -0.208 3.683 3.960 -0.114 0.000 0.242 80 G HA3 -0.208 3.683 3.960 -0.114 0.000 0.242 80 G C -0.111 174.524 174.900 -0.442 0.000 0.989 80 G CA 0.576 45.317 45.100 -0.599 0.000 0.682 80 G HN 1.052 nan 8.290 nan 0.000 0.522 81 K N -1.882 118.394 120.400 -0.207 0.000 2.755 81 K HA 0.710 4.961 4.320 -0.114 0.000 0.294 81 K C -1.677 175.016 176.600 0.154 0.000 1.060 81 K CA -1.296 55.046 56.287 0.091 0.000 0.845 81 K CB 0.782 33.304 32.500 0.037 0.000 1.539 81 K HN 0.283 nan 8.250 nan 0.000 0.379 82 L N 2.193 123.505 121.223 0.148 0.000 2.376 82 L HA 0.445 4.716 4.340 -0.114 0.000 0.275 82 L C 1.188 178.087 176.870 0.050 0.000 0.987 82 L CA -0.889 54.013 54.840 0.103 0.000 0.828 82 L CB 1.825 43.944 42.059 0.100 0.000 1.249 82 L HN 0.693 nan 8.230 nan 0.000 0.409 83 R N 1.686 122.205 120.500 0.032 0.000 2.096 83 R HA -0.193 4.078 4.340 -0.114 0.000 0.240 83 R C 1.615 177.911 176.300 -0.006 0.000 1.139 83 R CA 1.596 57.703 56.100 0.011 0.000 0.952 83 R CB -0.028 30.278 30.300 0.009 0.000 0.854 83 R HN 0.554 nan 8.270 nan 0.000 0.436 84 K N 0.329 120.724 120.400 -0.007 0.000 2.057 84 K HA -0.160 4.091 4.320 -0.114 0.000 0.207 84 K C 2.090 178.644 176.600 -0.077 0.000 1.049 84 K CA 1.049 57.314 56.287 -0.036 0.000 0.931 84 K CB -0.236 32.251 32.500 -0.022 0.000 0.714 84 K HN 0.028 nan 8.250 nan 0.000 0.440 85 L N 1.836 123.027 121.223 -0.054 0.000 2.056 85 L HA -0.144 4.127 4.340 -0.114 0.000 0.207 85 L C 2.067 178.898 176.870 -0.065 0.000 1.078 85 L CA 1.797 56.593 54.840 -0.074 0.000 0.749 85 L CB -0.356 41.700 42.059 -0.005 0.000 0.901 85 L HN 0.101 nan 8.230 nan 0.000 0.433 86 E N -0.222 119.965 120.200 -0.021 0.000 2.085 86 E HA -0.279 4.002 4.350 -0.114 0.000 0.194 86 E C 2.186 178.764 176.600 -0.037 0.000 0.994 86 E CA 1.208 57.602 56.400 -0.010 0.000 0.801 86 E CB -0.167 29.535 29.700 0.004 0.000 0.743 86 E HN 0.316 nan 8.360 nan 0.000 0.453 87 K N 1.173 121.539 120.400 -0.056 0.000 2.001 87 K HA -0.050 4.202 4.320 -0.114 0.000 0.208 87 K C 2.138 178.671 176.600 -0.111 0.000 1.048 87 K CA 0.828 57.075 56.287 -0.066 0.000 0.932 87 K CB -0.648 31.817 32.500 -0.059 0.000 0.715 87 K HN 0.099 nan 8.250 nan 0.000 0.437 88 I N 0.395 120.843 120.570 -0.203 0.000 2.361 88 I HA -0.275 3.826 4.170 -0.114 0.000 0.251 88 I C 2.047 177.989 176.117 -0.291 0.000 1.133 88 I CA 1.187 62.277 61.300 -0.349 0.000 1.413 88 I CB -0.003 37.584 38.000 -0.687 0.000 1.073 88 I HN 0.172 nan 8.210 nan 0.000 0.424 89 R N 0.314 120.706 120.500 -0.180 0.000 2.091 89 R HA -0.243 4.028 4.340 -0.114 0.000 0.238 89 R C 2.141 178.461 176.300 0.033 0.000 1.136 89 R CA 1.990 58.099 56.100 0.015 0.000 0.959 89 R CB -0.368 29.962 30.300 0.050 0.000 0.856 89 R HN 0.629 nan 8.270 nan 0.000 0.437 90 Q N 0.582 120.379 119.800 -0.006 0.000 2.451 90 Q HA -0.022 4.250 4.340 -0.114 0.000 0.206 90 Q C -0.407 175.594 176.000 0.002 0.000 0.947 90 Q CA 0.391 56.196 55.803 0.003 0.000 0.937 90 Q CB 0.074 28.809 28.738 -0.005 0.000 1.025 90 Q HN 0.092 nan 8.270 nan 0.000 0.511 91 D N 1.193 121.588 120.400 -0.009 0.000 2.346 91 D HA -0.037 4.535 4.640 -0.114 0.000 0.260 91 D C 0.347 176.668 176.300 0.035 0.000 1.252 91 D CA -0.036 53.964 54.000 -0.001 0.000 0.895 91 D CB 0.864 41.648 40.800 -0.027 0.000 1.097 91 D HN 0.183 nan 8.370 nan 0.000 0.489 92 D N 2.065 122.482 120.400 0.029 0.000 2.106 92 D HA -0.212 4.359 4.640 -0.114 0.000 0.191 92 D C 1.452 177.788 176.300 0.059 0.000 0.997 92 D CA 1.715 55.737 54.000 0.037 0.000 0.834 92 D CB 0.252 41.066 40.800 0.023 0.000 0.956 92 D HN 0.436 nan 8.370 nan 0.000 0.448 93 T N -1.077 113.511 114.554 0.056 0.000 2.701 93 T HA -0.100 4.181 4.350 -0.114 0.000 0.263 93 T C 2.160 176.924 174.700 0.107 0.000 1.040 93 T CA 1.514 63.657 62.100 0.071 0.000 1.147 93 T CB -0.430 68.470 68.868 0.054 0.000 0.865 93 T HN 0.057 nan 8.240 nan 0.000 0.426 94 S N 1.764 117.533 115.700 0.115 0.000 2.368 94 S HA -0.119 4.282 4.470 -0.114 0.000 0.225 94 S C 2.521 177.321 174.600 0.334 0.000 1.030 94 S CA 1.420 59.738 58.200 0.196 0.000 0.999 94 S CB -0.451 62.824 63.200 0.125 0.000 0.844 94 S HN 0.734 nan 8.310 nan 0.000 0.459 95 S N 1.393 117.269 115.700 0.293 0.000 2.419 95 S HA -0.023 4.378 4.470 -0.114 0.000 0.233 95 S C 1.879 176.621 174.600 0.236 0.000 1.016 95 S CA 1.222 59.617 58.200 0.324 0.000 0.974 95 S CB -0.443 62.889 63.200 0.220 0.000 0.786 95 S HN 0.334 nan 8.310 nan 0.000 0.492 96 S N 1.720 117.533 115.700 0.188 0.000 2.377 96 S HA 0.215 4.616 4.470 -0.114 0.000 0.223 96 S C 1.768 176.492 174.600 0.206 0.000 1.030 96 S CA 0.987 59.306 58.200 0.198 0.000 0.970 96 S CB -0.429 62.852 63.200 0.135 0.000 0.830 96 S HN 0.506 nan 8.310 nan 0.000 0.473 97 I N 1.980 122.647 120.570 0.162 0.000 2.179 97 I HA -0.213 3.888 4.170 -0.114 0.000 0.242 97 I C 2.439 178.606 176.117 0.083 0.000 1.088 97 I CA 1.252 62.624 61.300 0.121 0.000 1.357 97 I CB -0.515 37.550 38.000 0.110 0.000 1.051 97 I HN 0.282 nan 8.210 nan 0.000 0.409 98 N N 1.168 119.918 118.700 0.083 0.000 2.069 98 N HA -0.282 4.389 4.740 -0.114 0.000 0.191 98 N C 1.843 177.346 175.510 -0.010 0.000 1.031 98 N CA 1.649 54.664 53.050 -0.059 0.000 0.852 98 N CB -0.349 37.951 38.487 -0.311 0.000 1.018 98 N HN 0.287 nan 8.380 nan 0.000 0.423 99 F N 1.046 120.980 119.950 -0.028 0.000 2.075 99 F HA -0.042 4.417 4.527 -0.114 0.000 0.297 99 F C 1.878 177.697 175.800 0.032 0.000 1.113 99 F CA 1.303 59.307 58.000 0.006 0.000 1.218 99 F CB -0.625 38.380 39.000 0.009 0.000 0.984 99 F HN 0.071 nan 8.300 nan 0.000 0.472 100 L N 0.292 121.351 121.223 -0.274 0.000 2.189 100 L HA -0.241 4.031 4.340 -0.114 0.000 0.214 100 L C 2.402 179.137 176.870 -0.226 0.000 1.097 100 L CA 1.809 56.443 54.840 -0.343 0.000 0.764 100 L CB -1.402 40.632 42.059 -0.041 0.000 0.900 100 L HN 0.405 nan 8.230 nan 0.000 0.436 101 T N -3.419 111.052 114.554 -0.138 0.000 3.098 101 T HA -0.143 4.139 4.350 -0.114 0.000 0.266 101 T C 1.762 176.415 174.700 -0.078 0.000 1.145 101 T CA 0.510 62.557 62.100 -0.087 0.000 1.092 101 T CB -0.278 68.539 68.868 -0.085 0.000 0.908 101 T HN 0.315 nan 8.240 nan 0.000 0.526 102 R N 0.473 120.907 120.500 -0.110 0.000 2.280 102 R HA 0.166 4.438 4.340 -0.114 0.000 0.207 102 R C 0.120 176.511 176.300 0.152 0.000 1.043 102 R CA 0.066 56.167 56.100 0.003 0.000 1.006 102 R CB -0.093 30.236 30.300 0.050 0.000 0.885 102 R HN 0.325 nan 8.270 nan 0.000 0.467 103 V N 1.408 121.407 119.914 0.142 0.000 2.455 103 V HA 0.013 4.064 4.120 -0.114 0.000 0.273 103 V C 0.485 176.659 176.094 0.134 0.000 1.045 103 V CA -0.262 62.166 62.300 0.213 0.000 0.976 103 V CB 1.473 33.333 31.823 0.061 0.000 0.993 103 V HN 0.108 nan 8.190 nan 0.000 0.475 104 S N 4.142 119.970 115.700 0.213 0.000 2.525 104 S HA 0.433 4.834 4.470 -0.114 0.000 0.285 104 S C 1.255 175.933 174.600 0.130 0.000 1.283 104 S CA 0.761 59.093 58.200 0.220 0.000 1.072 104 S CB 0.038 63.479 63.200 0.402 0.000 0.867 104 S HN 1.591 nan 8.310 nan 0.000 0.492 105 G N 4.260 112.931 108.800 -0.215 0.000 2.284 105 G HA2 -0.187 3.704 3.960 -0.114 0.000 0.216 105 G HA3 -0.187 3.704 3.960 -0.114 0.000 0.216 105 G C 0.120 174.906 174.900 -0.190 0.000 1.009 105 G CA -0.061 44.723 45.100 -0.528 0.000 0.625 105 G HN 0.721 nan 8.290 nan 0.000 0.501 106 I N 2.789 123.326 120.570 -0.055 0.000 2.297 106 I HA 0.540 4.642 4.170 -0.114 0.000 0.291 106 I C 1.210 177.305 176.117 -0.037 0.000 1.033 106 I CA 0.006 61.310 61.300 0.008 0.000 1.253 106 I CB 1.030 39.084 38.000 0.089 0.000 1.396 106 I HN 0.239 nan 8.210 nan 0.000 0.476 107 G N 6.454 115.217 108.800 -0.062 0.000 2.671 107 G HA2 0.385 4.276 3.960 -0.114 0.000 0.275 107 G HA3 0.385 4.276 3.960 -0.114 0.000 0.275 107 G C -2.085 172.778 174.900 -0.063 0.000 1.368 107 G CA -1.010 44.045 45.100 -0.075 0.000 1.044 107 G HN 0.312 nan 8.290 nan 0.000 0.543 108 P HA -0.108 nan 4.420 nan 0.000 0.215 108 P C 2.225 179.494 177.300 -0.051 0.000 1.153 108 P CA 1.857 64.925 63.100 -0.054 0.000 0.853 108 P CB 0.193 31.857 31.700 -0.060 0.000 0.788 109 S N -0.976 114.683 115.700 -0.069 0.000 2.355 109 S HA -0.149 4.252 4.470 -0.114 0.000 0.222 109 S C 1.988 176.507 174.600 -0.134 0.000 1.031 109 S CA 1.420 59.569 58.200 -0.085 0.000 0.993 109 S CB -1.066 62.083 63.200 -0.086 0.000 0.859 109 S HN 0.060 nan 8.310 nan 0.000 0.453 110 A N 1.397 124.119 122.820 -0.164 0.000 1.902 110 A HA 0.198 4.449 4.320 -0.114 0.000 0.217 110 A C 2.463 179.902 177.584 -0.243 0.000 1.181 110 A CA 1.887 53.736 52.037 -0.314 0.000 0.623 110 A CB -1.404 17.461 19.000 -0.224 0.000 0.818 110 A HN 0.754 nan 8.150 nan 0.000 0.443 111 A N 0.120 122.934 122.820 -0.011 0.000 1.902 111 A HA -0.172 4.080 4.320 -0.114 0.000 0.217 111 A C 2.174 179.803 177.584 0.076 0.000 1.181 111 A CA 2.259 54.365 52.037 0.116 0.000 0.623 111 A CB -0.461 18.578 19.000 0.065 0.000 0.818 111 A HN 0.548 nan 8.150 nan 0.000 0.443 112 R N 0.259 120.760 120.500 0.003 0.000 2.073 112 R HA -0.096 4.175 4.340 -0.114 0.000 0.234 112 R C 1.966 178.256 176.300 -0.016 0.000 1.134 112 R CA 2.284 58.387 56.100 0.004 0.000 0.952 112 R CB -0.540 29.751 30.300 -0.015 0.000 0.850 112 R HN 0.506 nan 8.270 nan 0.000 0.433 113 K N -0.706 119.630 120.400 -0.106 0.000 2.026 113 K HA -0.122 4.129 4.320 -0.114 0.000 0.208 113 K C 2.006 178.568 176.600 -0.064 0.000 1.048 113 K CA 1.742 57.942 56.287 -0.144 0.000 0.929 113 K CB -0.319 32.005 32.500 -0.294 0.000 0.713 113 K HN 0.094 nan 8.250 nan 0.000 0.439 114 F N 0.898 120.844 119.950 -0.006 0.000 2.069 114 F HA -0.216 4.242 4.527 -0.115 0.000 0.298 114 F C 2.382 178.185 175.800 0.005 0.000 1.113 114 F CA 0.897 58.895 58.000 -0.004 0.000 1.214 114 F CB -1.090 37.904 39.000 -0.010 0.000 0.978 114 F HN -0.232 nan 8.300 nan 0.000 0.474 115 V N 0.078 120.120 119.914 0.212 0.000 2.392 115 V HA -0.293 3.758 4.120 -0.114 0.000 0.249 115 V C 2.027 178.174 176.094 0.088 0.000 1.059 115 V CA 2.069 64.447 62.300 0.129 0.000 1.051 115 V CB -0.643 31.246 31.823 0.110 0.000 0.658 115 V HN 0.244 nan 8.190 nan 0.000 0.455 116 D N 0.527 120.969 120.400 0.069 0.000 2.182 116 D HA -0.166 4.405 4.640 -0.114 0.000 0.201 116 D C 1.913 178.241 176.300 0.047 0.000 0.986 116 D CA 1.537 55.564 54.000 0.044 0.000 0.847 116 D CB -0.158 40.654 40.800 0.021 0.000 0.942 116 D HN 0.811 nan 8.370 nan 0.000 0.467 117 E N -0.837 119.403 120.200 0.068 0.000 2.394 117 E HA 0.325 4.606 4.350 -0.114 0.000 0.191 117 E C 1.026 177.665 176.600 0.066 0.000 1.044 117 E CA 0.357 56.796 56.400 0.065 0.000 0.939 117 E CB 0.114 29.861 29.700 0.078 0.000 1.089 117 E HN 0.095 nan 8.360 nan 0.000 0.456 118 G N 1.499 110.337 108.800 0.062 0.000 2.179 118 G HA2 -0.286 3.605 3.960 -0.114 0.000 0.260 118 G HA3 -0.286 3.605 3.960 -0.114 0.000 0.260 118 G C 0.196 175.120 174.900 0.041 0.000 0.977 118 G CA 0.149 45.276 45.100 0.045 0.000 0.641 118 G HN 0.391 nan 8.290 nan 0.000 0.533 119 I N 0.722 121.332 120.570 0.066 0.000 2.287 119 I HA 0.320 4.422 4.170 -0.114 0.000 0.290 119 I C 1.075 177.212 176.117 0.033 0.000 1.069 119 I CA -0.192 61.118 61.300 0.017 0.000 1.237 119 I CB 1.085 39.076 38.000 -0.015 0.000 1.418 119 I HN 0.071 nan 8.210 nan 0.000 0.481 120 K N 2.833 123.244 120.400 0.018 0.000 2.425 120 K HA 0.147 4.398 4.320 -0.114 0.000 0.201 120 K C 0.552 177.200 176.600 0.080 0.000 1.128 120 K CA 0.149 56.471 56.287 0.058 0.000 1.000 120 K CB 0.871 33.400 32.500 0.049 0.000 0.961 120 K HN 0.683 nan 8.250 nan 0.000 0.555 121 T N -2.826 111.739 114.554 0.018 0.000 2.910 121 T HA 0.380 4.661 4.350 -0.114 0.000 0.287 121 T C 1.075 175.769 174.700 -0.011 0.000 1.050 121 T CA -0.888 61.231 62.100 0.032 0.000 1.011 121 T CB 1.216 70.049 68.868 -0.060 0.000 1.195 121 T HN -0.135 nan 8.240 nan 0.000 0.540 122 L N 0.109 121.329 121.223 -0.005 0.000 2.093 122 L HA -0.047 4.224 4.340 -0.114 0.000 0.208 122 L C 2.693 179.483 176.870 -0.134 0.000 1.085 122 L CA 1.373 56.131 54.840 -0.138 0.000 0.755 122 L CB -0.647 41.288 42.059 -0.206 0.000 0.904 122 L HN 0.689 nan 8.230 nan 0.000 0.435 123 E N 0.247 120.386 120.200 -0.101 0.000 2.085 123 E HA -0.210 4.071 4.350 -0.114 0.000 0.194 123 E C 1.819 178.362 176.600 -0.095 0.000 0.994 123 E CA 1.277 57.623 56.400 -0.091 0.000 0.801 123 E CB -0.303 29.353 29.700 -0.074 0.000 0.743 123 E HN 0.401 nan 8.360 nan 0.000 0.453 124 D N 0.022 120.364 120.400 -0.097 0.000 2.117 124 D HA -0.104 4.468 4.640 -0.114 0.000 0.198 124 D C 2.056 178.262 176.300 -0.157 0.000 0.982 124 D CA 0.686 54.623 54.000 -0.105 0.000 0.828 124 D CB -0.209 40.537 40.800 -0.090 0.000 0.967 124 D HN 0.172 nan 8.370 nan 0.000 0.464 125 L N 0.493 121.589 121.223 -0.211 0.000 2.046 125 L HA -0.128 4.143 4.340 -0.114 0.000 0.208 125 L C 2.602 179.353 176.870 -0.198 0.000 1.077 125 L CA 1.082 55.749 54.840 -0.288 0.000 0.747 125 L CB -0.280 41.583 42.059 -0.328 0.000 0.896 125 L HN -0.057 nan 8.230 nan 0.000 0.432 126 R N 0.299 120.705 120.500 -0.157 0.000 2.127 126 R HA -0.155 4.117 4.340 -0.114 0.000 0.238 126 R C 1.958 178.201 176.300 -0.095 0.000 1.134 126 R CA 1.112 57.139 56.100 -0.121 0.000 0.975 126 R CB -0.155 30.081 30.300 -0.108 0.000 0.865 126 R HN 0.397 nan 8.270 nan 0.000 0.447 127 K N -0.116 120.230 120.400 -0.091 0.000 2.426 127 K HA 0.067 4.318 4.320 -0.114 0.000 0.193 127 K C 0.350 176.913 176.600 -0.060 0.000 1.028 127 K CA 0.305 56.552 56.287 -0.066 0.000 1.047 127 K CB 0.363 32.829 32.500 -0.057 0.000 0.821 127 K HN 0.120 nan 8.250 nan 0.000 0.513 128 N N 1.539 120.190 118.700 -0.082 0.000 2.644 128 N HA -0.006 4.665 4.740 -0.114 0.000 0.313 128 N C 0.153 175.630 175.510 -0.055 0.000 1.863 128 N CA 0.094 53.108 53.050 -0.060 0.000 0.918 128 N CB 1.136 39.581 38.487 -0.069 0.000 1.320 128 N HN 0.247 nan 8.380 nan 0.000 0.490 129 E N 1.265 121.437 120.200 -0.046 0.000 2.085 129 E HA -0.217 4.064 4.350 -0.114 0.000 0.194 129 E C 0.383 176.986 176.600 0.005 0.000 0.994 129 E CA 1.769 58.150 56.400 -0.032 0.000 0.801 129 E CB 0.253 29.934 29.700 -0.032 0.000 0.743 129 E HN 0.376 nan 8.360 nan 0.000 0.453 130 D N 0.073 120.481 120.400 0.013 0.000 2.351 130 D HA -0.151 4.421 4.640 -0.114 0.000 0.216 130 D C 1.137 177.472 176.300 0.057 0.000 0.968 130 D CA 0.826 54.845 54.000 0.031 0.000 0.899 130 D CB -0.096 40.719 40.800 0.024 0.000 0.907 130 D HN 0.162 nan 8.370 nan 0.000 0.514 131 K N -0.696 119.752 120.400 0.080 0.000 2.374 131 K HA 0.184 4.436 4.320 -0.114 0.000 0.196 131 K C -0.428 176.309 176.600 0.228 0.000 1.023 131 K CA -0.301 56.081 56.287 0.158 0.000 1.103 131 K CB 0.584 33.224 32.500 0.233 0.000 0.848 131 K HN 0.082 nan 8.250 nan 0.000 0.528 132 L N 2.131 123.441 121.223 0.145 0.000 2.317 132 L HA 0.183 4.454 4.340 -0.114 0.000 0.281 132 L C 0.077 177.017 176.870 0.116 0.000 1.024 132 L CA -0.801 54.134 54.840 0.158 0.000 0.810 132 L CB 1.153 43.250 42.059 0.065 0.000 1.240 132 L HN 0.131 nan 8.230 nan 0.000 0.427 133 N N -0.065 118.708 118.700 0.123 0.000 2.327 133 N HA 0.017 4.688 4.740 -0.114 0.000 0.257 133 N C 1.018 176.617 175.510 0.149 0.000 1.281 133 N CA -0.086 53.038 53.050 0.123 0.000 0.942 133 N CB 0.090 38.642 38.487 0.109 0.000 1.199 133 N HN 0.624 nan 8.380 nan 0.000 0.532 134 H N -1.295 117.822 119.070 0.079 0.000 2.319 134 H HA -0.203 4.284 4.556 -0.115 0.000 0.297 134 H C 1.898 177.298 175.328 0.120 0.000 1.097 134 H CA 2.506 58.599 56.048 0.076 0.000 1.285 134 H CB -0.498 29.299 29.762 0.059 0.000 1.368 134 H HN 0.823 nan 8.280 nan 0.000 0.495 135 H N -0.426 118.639 119.070 -0.008 0.000 2.319 135 H HA -0.142 4.345 4.556 -0.115 0.000 0.299 135 H C 2.290 177.595 175.328 -0.038 0.000 1.092 135 H CA 1.692 57.711 56.048 -0.047 0.000 1.302 135 H CB 0.173 29.949 29.762 0.023 0.000 1.373 135 H HN 0.512 nan 8.280 nan 0.000 0.497 136 Q N 0.040 119.958 119.800 0.196 0.000 2.124 136 Q HA -0.155 4.117 4.340 -0.114 0.000 0.202 136 Q C 2.467 178.491 176.000 0.040 0.000 0.977 136 Q CA 1.378 57.252 55.803 0.118 0.000 0.850 136 Q CB -0.008 28.793 28.738 0.104 0.000 0.901 136 Q HN 0.500 nan 8.270 nan 0.000 0.429 137 R N 0.266 120.757 120.500 -0.015 0.000 2.081 137 R HA -0.088 4.183 4.340 -0.114 0.000 0.235 137 R C 2.229 178.435 176.300 -0.157 0.000 1.131 137 R CA 1.199 57.246 56.100 -0.088 0.000 0.960 137 R CB -0.266 29.986 30.300 -0.079 0.000 0.856 137 R HN 0.280 nan 8.270 nan 0.000 0.436 138 I N -0.076 120.390 120.570 -0.172 0.000 2.252 138 I HA -0.155 3.947 4.170 -0.114 0.000 0.245 138 I C 2.534 178.602 176.117 -0.082 0.000 1.102 138 I CA 1.368 62.567 61.300 -0.169 0.000 1.385 138 I CB -0.624 37.309 38.000 -0.111 0.000 1.064 138 I HN 0.310 nan 8.210 nan 0.000 0.414 139 G N 1.088 109.942 108.800 0.091 0.000 2.442 139 G HA2 -0.262 3.630 3.960 -0.114 0.000 0.219 139 G HA3 -0.262 3.630 3.960 -0.114 0.000 0.219 139 G C 1.637 176.558 174.900 0.034 0.000 1.141 139 G CA 0.651 45.858 45.100 0.177 0.000 0.763 139 G HN 0.251 nan 8.290 nan 0.000 0.554 140 L N 0.746 121.945 121.223 -0.040 0.000 2.005 140 L HA 0.146 4.418 4.340 -0.114 0.000 0.207 140 L C 2.641 179.406 176.870 -0.174 0.000 1.072 140 L CA 2.482 57.272 54.840 -0.084 0.000 0.744 140 L CB -0.682 41.297 42.059 -0.134 0.000 0.895 140 L HN 0.235 nan 8.230 nan 0.000 0.433 141 K N -1.320 118.876 120.400 -0.341 0.000 2.074 141 K HA -0.233 4.019 4.320 -0.114 0.000 0.209 141 K C 0.759 176.962 176.600 -0.661 0.000 1.048 141 K CA 1.937 57.885 56.287 -0.565 0.000 0.926 141 K CB -0.222 31.763 32.500 -0.858 0.000 0.713 141 K HN 0.442 nan 8.250 nan 0.000 0.444 142 Y N -0.491 119.532 120.300 -0.461 0.000 2.708 142 Y HA 0.127 4.609 4.550 -0.113 0.000 0.287 142 Y C 0.925 176.462 175.900 -0.605 0.000 1.145 142 Y CA -1.011 56.665 58.100 -0.707 0.000 1.249 142 Y CB -0.446 37.173 38.460 -1.401 0.000 1.152 142 Y HN 0.044 nan 8.280 nan 0.000 0.532 143 F N 1.074 120.857 119.950 -0.278 0.000 2.063 143 F HA -0.234 4.225 4.527 -0.113 0.000 0.298 143 F C 2.210 177.996 175.800 -0.023 0.000 1.109 143 F CA 2.277 60.206 58.000 -0.118 0.000 1.212 143 F CB -0.515 38.437 39.000 -0.079 0.000 0.973 143 F HN 0.188 nan 8.300 nan 0.000 0.480 144 G N -0.682 108.145 108.800 0.046 0.000 2.404 144 G HA2 -0.247 3.644 3.960 -0.114 0.000 0.215 144 G HA3 -0.247 3.644 3.960 -0.114 0.000 0.215 144 G C 1.343 176.237 174.900 -0.011 0.000 1.174 144 G CA 0.943 46.045 45.100 0.004 0.000 0.780 144 G HN 0.337 nan 8.290 nan 0.000 0.537 145 D N 0.453 120.872 120.400 0.031 0.000 2.123 145 D HA -0.092 4.479 4.640 -0.114 0.000 0.196 145 D C 2.143 178.568 176.300 0.209 0.000 0.992 145 D CA 0.560 54.622 54.000 0.104 0.000 0.833 145 D CB -0.351 40.525 40.800 0.126 0.000 0.954 145 D HN 0.218 nan 8.370 nan 0.000 0.455 146 F N 1.283 121.215 119.950 -0.029 0.000 2.333 146 F HA -0.039 4.421 4.527 -0.111 0.000 0.300 146 F C 2.061 177.792 175.800 -0.115 0.000 1.083 146 F CA 0.618 58.576 58.000 -0.071 0.000 1.395 146 F CB -0.616 38.346 39.000 -0.064 0.000 1.056 146 F HN 0.112 nan 8.300 nan 0.000 0.529 147 E N -0.169 120.041 120.200 0.018 0.000 2.478 147 E HA -0.018 4.264 4.350 -0.114 0.000 0.194 147 E C 0.465 177.060 176.600 -0.008 0.000 1.045 147 E CA 0.094 56.459 56.400 -0.058 0.000 0.868 147 E CB 0.205 29.797 29.700 -0.179 0.000 0.885 147 E HN 0.298 nan 8.360 nan 0.000 0.505 148 K N 1.468 121.886 120.400 0.030 0.000 2.144 148 K HA 0.287 4.538 4.320 -0.114 0.000 0.270 148 K C 0.264 176.886 176.600 0.036 0.000 1.005 148 K CA -0.327 55.983 56.287 0.038 0.000 0.932 148 K CB 1.372 33.907 32.500 0.057 0.000 1.021 148 K HN -0.108 nan 8.250 nan 0.000 0.462 149 R N 1.436 121.956 120.500 0.033 0.000 2.577 149 R HA 0.361 4.632 4.340 -0.114 0.000 0.269 149 R C 0.061 176.383 176.300 0.038 0.000 1.084 149 R CA -0.479 55.638 56.100 0.029 0.000 1.163 149 R CB 0.510 30.828 30.300 0.029 0.000 1.100 149 R HN 0.477 nan 8.270 nan 0.000 0.547 150 I N 3.566 124.155 120.570 0.032 0.000 2.354 150 I HA 0.245 4.346 4.170 -0.114 0.000 0.286 150 I C -1.984 174.162 176.117 0.048 0.000 1.007 150 I CA -2.488 58.832 61.300 0.033 0.000 1.167 150 I CB 1.680 39.683 38.000 0.005 0.000 1.320 150 I HN 0.260 nan 8.210 nan 0.000 0.458 151 P HA 0.025 nan 4.420 nan 0.000 0.268 151 P C 0.463 177.809 177.300 0.078 0.000 1.205 151 P CA -0.183 62.957 63.100 0.066 0.000 0.771 151 P CB 1.088 32.830 31.700 0.070 0.000 0.858 152 R N 1.877 122.435 120.500 0.098 0.000 2.117 152 R HA -0.250 4.021 4.340 -0.114 0.000 0.243 152 R C 1.959 178.341 176.300 0.136 0.000 1.143 152 R CA 1.985 58.177 56.100 0.154 0.000 0.968 152 R CB -0.397 29.974 30.300 0.119 0.000 0.863 152 R HN 0.420 nan 8.270 nan 0.000 0.444 153 E N 0.887 121.138 120.200 0.085 0.000 2.085 153 E HA -0.213 4.069 4.350 -0.114 0.000 0.194 153 E C 1.483 178.101 176.600 0.030 0.000 0.994 153 E CA 1.951 58.389 56.400 0.063 0.000 0.801 153 E CB -0.056 29.679 29.700 0.058 0.000 0.743 153 E HN 0.486 nan 8.360 nan 0.000 0.453 154 E N -0.936 119.270 120.200 0.011 0.000 2.107 154 E HA -0.115 4.167 4.350 -0.114 0.000 0.191 154 E C 2.013 178.561 176.600 -0.087 0.000 0.982 154 E CA 0.997 57.350 56.400 -0.077 0.000 0.809 154 E CB -0.080 29.570 29.700 -0.083 0.000 0.756 154 E HN 0.298 nan 8.360 nan 0.000 0.459 155 M N 0.374 119.947 119.600 -0.046 0.000 2.149 155 M HA -0.153 4.258 4.480 -0.114 0.000 0.261 155 M C 2.284 178.479 176.300 -0.175 0.000 1.064 155 M CA 1.311 56.514 55.300 -0.161 0.000 1.102 155 M CB -0.705 31.805 32.600 -0.151 0.000 1.369 155 M HN 0.190 nan 8.290 nan 0.000 0.408 156 L N -0.527 120.711 121.223 0.025 0.000 2.046 156 L HA -0.246 4.025 4.340 -0.114 0.000 0.208 156 L C 2.552 179.397 176.870 -0.042 0.000 1.077 156 L CA 1.266 56.143 54.840 0.062 0.000 0.747 156 L CB -0.625 41.504 42.059 0.115 0.000 0.896 156 L HN 0.378 nan 8.230 nan 0.000 0.432 157 Q N -0.624 119.133 119.800 -0.072 0.000 2.124 157 Q HA -0.207 4.065 4.340 -0.114 0.000 0.202 157 Q C 2.286 178.185 176.000 -0.170 0.000 0.977 157 Q CA 1.528 57.263 55.803 -0.114 0.000 0.850 157 Q CB -0.120 28.533 28.738 -0.141 0.000 0.901 157 Q HN 0.528 nan 8.270 nan 0.000 0.429 158 M N 0.013 119.515 119.600 -0.163 0.000 2.132 158 M HA -0.207 4.204 4.480 -0.114 0.000 0.263 158 M C 2.320 178.455 176.300 -0.275 0.000 1.065 158 M CA 1.441 56.636 55.300 -0.175 0.000 1.122 158 M CB -0.174 32.416 32.600 -0.016 0.000 1.365 158 M HN 0.189 nan 8.290 nan 0.000 0.411 159 Q N 0.729 120.391 119.800 -0.230 0.000 2.084 159 Q HA -0.217 4.054 4.340 -0.114 0.000 0.202 159 Q C 1.303 177.201 176.000 -0.170 0.000 0.978 159 Q CA 1.743 57.426 55.803 -0.199 0.000 0.844 159 Q CB 0.034 28.679 28.738 -0.154 0.000 0.898 159 Q HN 0.394 nan 8.270 nan 0.000 0.426 160 D N 0.639 120.949 120.400 -0.149 0.000 2.106 160 D HA -0.199 4.372 4.640 -0.114 0.000 0.191 160 D C 1.909 178.091 176.300 -0.197 0.000 0.997 160 D CA 1.499 55.420 54.000 -0.132 0.000 0.834 160 D CB -0.276 40.458 40.800 -0.109 0.000 0.956 160 D HN 0.378 nan 8.370 nan 0.000 0.448 161 I N 0.344 120.726 120.570 -0.313 0.000 2.142 161 I HA -0.239 3.863 4.170 -0.114 0.000 0.240 161 I C 2.484 178.352 176.117 -0.415 0.000 1.078 161 I CA 0.655 61.697 61.300 -0.430 0.000 1.343 161 I CB -0.272 37.264 38.000 -0.773 0.000 1.046 161 I HN -0.096 nan 8.210 nan 0.000 0.405 162 V N 1.224 120.874 119.914 -0.441 0.000 2.287 162 V HA -0.287 3.765 4.120 -0.114 0.000 0.248 162 V C 2.404 178.384 176.094 -0.190 0.000 1.053 162 V CA 1.800 63.925 62.300 -0.293 0.000 1.027 162 V CB -0.562 31.138 31.823 -0.205 0.000 0.646 162 V HN 0.367 nan 8.190 nan 0.000 0.447 163 L N 0.126 121.260 121.223 -0.148 0.000 2.046 163 L HA -0.187 4.085 4.340 -0.114 0.000 0.208 163 L C 2.461 179.280 176.870 -0.086 0.000 1.077 163 L CA 2.044 56.830 54.840 -0.089 0.000 0.747 163 L CB -0.797 41.230 42.059 -0.052 0.000 0.896 163 L HN 0.434 nan 8.230 nan 0.000 0.432 164 N N 0.020 118.656 118.700 -0.106 0.000 2.084 164 N HA -0.205 4.467 4.740 -0.114 0.000 0.190 164 N C 1.809 177.267 175.510 -0.087 0.000 1.030 164 N CA 1.370 54.367 53.050 -0.087 0.000 0.849 164 N CB 0.080 38.507 38.487 -0.099 0.000 1.012 164 N HN 0.153 nan 8.380 nan 0.000 0.423 165 E N -0.027 120.097 120.200 -0.125 0.000 2.106 165 E HA -0.072 4.210 4.350 -0.114 0.000 0.192 165 E C 2.174 178.709 176.600 -0.109 0.000 0.984 165 E CA 0.540 56.870 56.400 -0.117 0.000 0.806 165 E CB -0.570 29.040 29.700 -0.150 0.000 0.750 165 E HN 0.237 nan 8.360 nan 0.000 0.458 166 V N 1.643 121.474 119.914 -0.138 0.000 2.295 166 V HA -0.255 3.796 4.120 -0.114 0.000 0.246 166 V C 2.539 178.624 176.094 -0.015 0.000 1.049 166 V CA 2.003 64.199 62.300 -0.174 0.000 1.024 166 V CB -0.438 31.258 31.823 -0.212 0.000 0.648 166 V HN 0.222 nan 8.190 nan 0.000 0.447 167 K N 0.201 120.604 120.400 0.005 0.000 2.147 167 K HA -0.239 4.013 4.320 -0.114 0.000 0.205 167 K C 2.268 178.901 176.600 0.055 0.000 1.049 167 K CA 1.684 58.002 56.287 0.052 0.000 0.936 167 K CB -0.147 32.364 32.500 0.019 0.000 0.722 167 K HN 0.386 nan 8.250 nan 0.000 0.446 168 K N 0.275 120.687 120.400 0.019 0.000 2.097 168 K HA -0.096 4.155 4.320 -0.114 0.000 0.205 168 K C 1.763 178.390 176.600 0.044 0.000 1.050 168 K CA 1.216 57.512 56.287 0.016 0.000 0.938 168 K CB 0.144 32.636 32.500 -0.014 0.000 0.718 168 K HN 0.004 nan 8.250 nan 0.000 0.442 169 V N 0.655 120.611 119.914 0.070 0.000 2.358 169 V HA -0.117 3.935 4.120 -0.114 0.000 0.246 169 V C 0.668 176.878 176.094 0.193 0.000 1.047 169 V CA 1.433 63.809 62.300 0.126 0.000 1.035 169 V CB -0.196 31.718 31.823 0.152 0.000 0.658 169 V HN 0.424 nan 8.190 nan 0.000 0.452 170 D N -1.627 118.938 120.400 0.275 0.000 2.688 170 D HA 0.097 4.668 4.640 -0.114 0.000 0.210 170 D C 0.771 177.168 176.300 0.161 0.000 1.333 170 D CA 0.533 54.634 54.000 0.169 0.000 0.920 170 D CB 1.764 42.576 40.800 0.020 0.000 1.554 170 D HN 0.146 nan 8.370 nan 0.000 0.579 171 S N 2.299 118.039 115.700 0.066 0.000 2.500 171 S HA -0.103 4.298 4.470 -0.114 0.000 0.239 171 S C 1.050 175.645 174.600 -0.008 0.000 0.989 171 S CA 0.696 58.919 58.200 0.038 0.000 0.951 171 S CB 0.006 63.215 63.200 0.014 0.000 0.759 171 S HN 0.555 nan 8.310 nan 0.000 0.523 172 E N -0.289 119.858 120.200 -0.089 0.000 2.442 172 E HA 0.101 4.382 4.350 -0.114 0.000 0.195 172 E C -0.520 175.894 176.600 -0.309 0.000 1.030 172 E CA -0.166 56.088 56.400 -0.243 0.000 0.869 172 E CB 0.020 29.483 29.700 -0.395 0.000 0.857 172 E HN 0.592 nan 8.360 nan 0.000 0.505 173 Y N 0.738 120.939 120.300 -0.164 0.000 2.550 173 Y HA 0.050 4.530 4.550 -0.116 0.000 0.343 173 Y C 0.665 176.497 175.900 -0.114 0.000 1.245 173 Y CA 0.510 58.551 58.100 -0.099 0.000 1.462 173 Y CB 0.436 38.901 38.460 0.009 0.000 1.340 173 Y HN -0.123 nan 8.280 nan 0.000 0.604 174 I N 2.410 123.016 120.570 0.060 0.000 2.447 174 I HA 0.572 4.673 4.170 -0.114 0.000 0.287 174 I C -0.732 175.381 176.117 -0.007 0.000 1.023 174 I CA -0.702 60.578 61.300 -0.032 0.000 1.083 174 I CB 1.447 39.331 38.000 -0.194 0.000 1.245 174 I HN 0.606 nan 8.210 nan 0.000 0.434 175 A N 4.077 126.946 122.820 0.081 0.000 2.386 175 A HA 0.928 5.179 4.320 -0.114 0.000 0.311 175 A C -0.653 177.038 177.584 0.178 0.000 1.068 175 A CA -0.489 51.619 52.037 0.118 0.000 0.743 175 A CB 1.654 20.666 19.000 0.019 0.000 1.258 175 A HN 0.570 nan 8.150 nan 0.000 0.429 176 T N 1.448 116.131 114.554 0.214 0.000 2.928 176 T HA 0.433 4.715 4.350 -0.114 0.000 0.296 176 T C -0.760 174.013 174.700 0.122 0.000 1.000 176 T CA -0.368 61.840 62.100 0.179 0.000 0.989 176 T CB 1.346 70.331 68.868 0.196 0.000 1.005 176 T HN 0.500 nan 8.240 nan 0.000 0.442 177 V N 3.367 123.352 119.914 0.118 0.000 2.432 177 V HA 0.243 4.295 4.120 -0.114 0.000 0.271 177 V C 0.618 176.823 176.094 0.185 0.000 1.046 177 V CA -0.307 62.043 62.300 0.083 0.000 0.945 177 V CB 0.000 31.802 31.823 -0.035 0.000 0.992 177 V HN 1.081 nan 8.190 nan 0.000 0.471 178 C N 3.330 122.712 119.300 0.136 0.000 2.050 178 C HA 0.962 5.353 4.460 -0.114 0.000 0.222 178 C C 1.260 176.355 174.990 0.174 0.000 2.975 178 C CA 0.327 59.443 59.018 0.162 0.000 1.922 178 C CB 0.238 28.066 27.740 0.147 0.000 2.650 178 C HN 1.285 nan 8.230 nan 0.000 0.318 179 G N 0.588 109.470 108.800 0.136 0.000 2.750 179 G HA2 -0.194 3.698 3.960 -0.114 0.000 0.228 179 G HA3 -0.194 3.698 3.960 -0.114 0.000 0.228 179 G C 0.781 175.743 174.900 0.103 0.000 1.367 179 G CA 0.639 45.805 45.100 0.111 0.000 0.871 179 G HN 1.556 nan 8.290 nan 0.000 0.560 180 S N -0.950 114.800 115.700 0.082 0.000 2.400 180 S HA -0.151 4.251 4.470 -0.114 0.000 0.232 180 S C 2.140 176.779 174.600 0.064 0.000 1.025 180 S CA 2.244 60.474 58.200 0.051 0.000 0.993 180 S CB -0.387 62.838 63.200 0.042 0.000 0.808 180 S HN 1.656 nan 8.310 nan 0.000 0.478 181 F N 3.029 122.974 119.950 -0.008 0.000 2.091 181 F HA -0.136 4.324 4.527 -0.112 0.000 0.299 181 F C 2.616 178.412 175.800 -0.008 0.000 1.103 181 F CA 1.960 59.956 58.000 -0.007 0.000 1.228 181 F CB -0.431 38.567 39.000 -0.003 0.000 0.984 181 F HN 0.137 nan 8.300 nan 0.000 0.477 182 R N 0.354 120.868 120.500 0.022 0.000 2.152 182 R HA -0.063 4.208 4.340 -0.114 0.000 0.232 182 R C 2.056 178.257 176.300 -0.165 0.000 1.117 182 R CA 1.142 57.186 56.100 -0.093 0.000 0.981 182 R CB -0.171 30.181 30.300 0.087 0.000 0.870 182 R HN 0.299 nan 8.270 nan 0.000 0.451 183 R N -1.036 119.387 120.500 -0.129 0.000 2.313 183 R HA 0.097 4.368 4.340 -0.114 0.000 0.199 183 R C 0.748 176.950 176.300 -0.163 0.000 0.958 183 R CA 0.672 56.689 56.100 -0.137 0.000 1.047 183 R CB 0.622 30.858 30.300 -0.108 0.000 0.955 183 R HN 0.480 nan 8.270 nan 0.000 0.481 184 G N 0.491 109.152 108.800 -0.233 0.000 2.159 184 G HA2 -0.274 3.618 3.960 -0.114 0.000 0.227 184 G HA3 -0.274 3.618 3.960 -0.114 0.000 0.227 184 G C 0.301 175.110 174.900 -0.152 0.000 0.986 184 G CA -0.122 44.841 45.100 -0.228 0.000 0.651 184 G HN 0.504 nan 8.290 nan 0.000 0.523 185 A N 0.177 122.935 122.820 -0.103 0.000 2.586 185 A HA 0.462 4.713 4.320 -0.114 0.000 0.231 185 A C 1.363 178.942 177.584 -0.009 0.000 1.055 185 A CA 1.125 53.143 52.037 -0.033 0.000 0.756 185 A CB 0.303 19.310 19.000 0.013 0.000 0.988 185 A HN 0.281 nan 8.150 nan 0.000 0.509 186 E N 0.093 120.295 120.200 0.004 0.000 2.427 186 E HA 0.019 4.301 4.350 -0.114 0.000 0.196 186 E C 0.470 177.100 176.600 0.050 0.000 1.028 186 E CA 1.115 57.527 56.400 0.021 0.000 0.864 186 E CB -0.136 29.571 29.700 0.012 0.000 0.813 186 E HN 0.774 nan 8.360 nan 0.000 0.514 187 S N -1.564 114.171 115.700 0.059 0.000 2.588 187 S HA 0.662 5.063 4.470 -0.114 0.000 0.269 187 S C -0.505 174.141 174.600 0.077 0.000 1.157 187 S CA -0.852 57.389 58.200 0.069 0.000 0.824 187 S CB 2.325 65.553 63.200 0.047 0.000 1.126 187 S HN -0.127 nan 8.310 nan 0.000 0.464 188 S N -0.464 115.278 115.700 0.070 0.000 2.595 188 S HA 0.737 5.139 4.470 -0.114 0.000 0.281 188 S C 0.827 175.440 174.600 0.022 0.000 1.117 188 S CA -0.449 57.785 58.200 0.058 0.000 0.873 188 S CB 1.588 64.833 63.200 0.075 0.000 1.108 188 S HN 1.175 nan 8.310 nan 0.000 0.477 189 G N 0.251 109.055 108.800 0.007 0.000 2.662 189 G HA2 0.342 4.233 3.960 -0.114 0.000 0.212 189 G HA3 0.342 4.233 3.960 -0.114 0.000 0.212 189 G C -0.172 174.697 174.900 -0.050 0.000 1.141 189 G CA 0.473 45.563 45.100 -0.016 0.000 0.797 189 G HN 0.772 nan 8.290 nan 0.000 0.531 190 D N -2.181 118.187 120.400 -0.053 0.000 2.792 190 D HA 0.326 4.897 4.640 -0.114 0.000 0.335 190 D C -0.824 175.429 176.300 -0.079 0.000 1.353 190 D CA -0.784 53.162 54.000 -0.091 0.000 0.839 190 D CB 0.589 41.314 40.800 -0.126 0.000 1.396 190 D HN -0.025 nan 8.370 nan 0.000 0.479 191 M N 0.503 120.047 119.600 -0.093 0.000 2.181 191 M HA 0.435 4.846 4.480 -0.114 0.000 0.323 191 M C -1.803 174.455 176.300 -0.070 0.000 1.004 191 M CA -0.532 54.711 55.300 -0.096 0.000 0.941 191 M CB 1.499 34.041 32.600 -0.097 0.000 1.579 191 M HN 0.396 nan 8.290 nan 0.000 0.427 192 D N 4.344 124.709 120.400 -0.059 0.000 2.414 192 D HA 0.454 5.025 4.640 -0.114 0.000 0.232 192 D C -1.514 174.759 176.300 -0.045 0.000 1.070 192 D CA -0.167 53.798 54.000 -0.058 0.000 0.839 192 D CB 1.430 42.200 40.800 -0.049 0.000 1.079 192 D HN 0.369 nan 8.370 nan 0.000 0.521 193 V N 4.521 124.411 119.914 -0.040 0.000 2.370 193 V HA 0.411 4.462 4.120 -0.114 0.000 0.283 193 V C -0.209 175.887 176.094 0.004 0.000 1.023 193 V CA -0.824 61.469 62.300 -0.010 0.000 0.857 193 V CB 1.300 33.118 31.823 -0.008 0.000 0.985 193 V HN 0.428 nan 8.190 nan 0.000 0.443 194 L N 5.856 127.115 121.223 0.060 0.000 2.282 194 L HA 0.619 4.890 4.340 -0.114 0.000 0.288 194 L C -0.473 176.583 176.870 0.310 0.000 1.033 194 L CA 0.042 54.970 54.840 0.148 0.000 0.807 194 L CB 1.425 43.538 42.059 0.091 0.000 1.209 194 L HN 0.580 nan 8.230 nan 0.000 0.423 195 L N 2.878 124.270 121.223 0.283 0.000 2.362 195 L HA 0.877 5.149 4.340 -0.114 0.000 0.271 195 L C -0.288 176.674 176.870 0.154 0.000 1.002 195 L CA 0.280 55.227 54.840 0.180 0.000 0.818 195 L CB 2.307 44.401 42.059 0.058 0.000 1.298 195 L HN 0.614 nan 8.230 nan 0.000 0.420 196 T N 1.995 116.517 114.554 -0.054 0.000 2.787 196 T HA 0.509 4.791 4.350 -0.114 0.000 0.297 196 T C -2.094 172.679 174.700 0.122 0.000 1.221 196 T CA -0.411 61.663 62.100 -0.044 0.000 1.006 196 T CB 0.889 69.424 68.868 -0.556 0.000 1.328 196 T HN 0.773 nan 8.240 nan 0.000 0.509 197 H N 1.455 120.556 119.070 0.052 0.000 3.029 197 H HA 0.346 4.834 4.556 -0.114 0.000 0.358 197 H C -2.275 173.055 175.328 0.002 0.000 1.129 197 H CA -1.619 54.419 56.048 -0.015 0.000 1.230 197 H CB 2.737 32.446 29.762 -0.090 0.000 1.827 197 H HN 0.364 nan 8.280 nan 0.000 0.530 198 P HA -0.181 nan 4.420 nan 0.000 0.218 198 P C 1.156 178.560 177.300 0.173 0.000 1.146 198 P CA 1.614 64.729 63.100 0.024 0.000 0.813 198 P CB 0.168 31.822 31.700 -0.076 0.000 0.778 199 S N -1.915 114.026 115.700 0.402 0.000 2.515 199 S HA -0.064 4.337 4.470 -0.114 0.000 0.231 199 S C 0.553 175.298 174.600 0.242 0.000 0.987 199 S CA -0.152 58.192 58.200 0.240 0.000 0.936 199 S CB -0.973 62.293 63.200 0.109 0.000 0.766 199 S HN 0.020 nan 8.310 nan 0.000 0.528 200 F N 3.654 123.654 119.950 0.083 0.000 2.375 200 F HA 0.605 5.064 4.527 -0.114 0.000 0.361 200 F C -0.004 175.832 175.800 0.060 0.000 1.117 200 F CA -1.006 57.026 58.000 0.053 0.000 1.037 200 F CB 1.141 40.175 39.000 0.057 0.000 1.192 200 F HN 0.201 nan 8.300 nan 0.000 0.452 201 T N 0.714 115.194 114.554 -0.122 0.000 2.888 201 T HA 0.336 4.617 4.350 -0.114 0.000 0.288 201 T C 0.833 175.369 174.700 -0.274 0.000 1.063 201 T CA -0.486 61.467 62.100 -0.245 0.000 1.010 201 T CB 1.454 70.285 68.868 -0.061 0.000 1.214 201 T HN 0.289 nan 8.240 nan 0.000 0.533 202 S N 0.053 115.631 115.700 -0.204 0.000 2.440 202 S HA -0.061 4.340 4.470 -0.114 0.000 0.238 202 S C 1.247 175.824 174.600 -0.037 0.000 1.010 202 S CA 1.198 59.324 58.200 -0.124 0.000 0.972 202 S CB -0.365 62.786 63.200 -0.082 0.000 0.774 202 S HN 0.793 nan 8.310 nan 0.000 0.501 203 E N 0.601 120.791 120.200 -0.017 0.000 2.501 203 E HA 0.207 4.489 4.350 -0.114 0.000 0.201 203 E C 0.539 177.165 176.600 0.043 0.000 1.016 203 E CA -0.240 56.168 56.400 0.015 0.000 0.920 203 E CB 0.509 30.216 29.700 0.010 0.000 1.023 203 E HN 0.221 nan 8.360 nan 0.000 0.474 208 P HA 0.126 nan 4.420 nan 0.000 0.279 208 P C 0.167 177.407 177.300 -0.101 0.000 1.451 208 P CA 1.062 64.083 63.100 -0.133 0.000 0.783 208 P CB 0.177 31.826 31.700 -0.085 0.000 1.490 209 K N -1.269 119.075 120.400 -0.094 0.000 2.554 209 K HA 0.236 4.488 4.320 -0.114 0.000 0.211 209 K C 1.336 177.946 176.600 0.017 0.000 1.226 209 K CA -0.080 56.194 56.287 -0.022 0.000 1.025 209 K CB -0.745 31.742 32.500 -0.021 0.000 1.021 209 K HN 0.061 nan 8.250 nan 0.000 0.600 210 L N 0.531 121.724 121.223 -0.050 0.000 2.083 210 L HA -0.078 4.193 4.340 -0.114 0.000 0.209 210 L C 2.284 179.224 176.870 0.117 0.000 1.083 210 L CA 1.476 56.340 54.840 0.041 0.000 0.752 210 L CB -0.347 41.684 42.059 -0.048 0.000 0.899 210 L HN 0.284 nan 8.230 nan 0.000 0.433 211 L N -0.713 120.528 121.223 0.031 0.000 2.044 211 L HA -0.199 4.073 4.340 -0.114 0.000 0.205 211 L C 2.541 179.403 176.870 -0.015 0.000 1.075 211 L CA 1.810 56.654 54.840 0.006 0.000 0.747 211 L CB -0.724 41.350 42.059 0.025 0.000 0.903 211 L HN 0.211 nan 8.230 nan 0.000 0.435 212 H N -0.414 118.629 119.070 -0.045 0.000 2.319 212 H HA -0.220 4.267 4.556 -0.115 0.000 0.297 212 H C 2.184 177.474 175.328 -0.063 0.000 1.097 212 H CA 2.497 58.515 56.048 -0.049 0.000 1.285 212 H CB -0.034 29.709 29.762 -0.030 0.000 1.368 212 H HN 0.514 nan 8.280 nan 0.000 0.495 213 Q N -0.553 119.220 119.800 -0.045 0.000 2.112 213 Q HA -0.155 4.116 4.340 -0.114 0.000 0.206 213 Q C 2.569 178.470 176.000 -0.165 0.000 0.987 213 Q CA 1.884 57.644 55.803 -0.071 0.000 0.858 213 Q CB -0.143 28.646 28.738 0.084 0.000 0.905 213 Q HN 0.379 nan 8.270 nan 0.000 0.420 214 V N 0.157 119.953 119.914 -0.198 0.000 2.307 214 V HA -0.203 3.848 4.120 -0.114 0.000 0.245 214 V C 2.280 178.186 176.094 -0.314 0.000 1.045 214 V CA 1.324 63.450 62.300 -0.291 0.000 1.024 214 V CB -0.397 31.181 31.823 -0.408 0.000 0.651 214 V HN 0.174 nan 8.190 nan 0.000 0.449 215 V N 0.064 119.750 119.914 -0.379 0.000 2.332 215 V HA -0.329 3.722 4.120 -0.114 0.000 0.248 215 V C 2.443 178.304 176.094 -0.388 0.000 1.055 215 V CA 2.458 64.458 62.300 -0.501 0.000 1.038 215 V CB -0.619 30.849 31.823 -0.591 0.000 0.651 215 V HN 0.675 nan 8.190 nan 0.000 0.450 216 E N -0.208 119.745 120.200 -0.412 0.000 2.077 216 E HA -0.320 3.961 4.350 -0.114 0.000 0.193 216 E C 2.236 178.705 176.600 -0.220 0.000 0.989 216 E CA 1.558 57.756 56.400 -0.338 0.000 0.800 216 E CB -0.073 29.370 29.700 -0.428 0.000 0.746 216 E HN 0.586 nan 8.360 nan 0.000 0.452 217 Q N 0.545 120.226 119.800 -0.199 0.000 2.119 217 Q HA -0.085 4.187 4.340 -0.114 0.000 0.201 217 Q C 2.040 177.958 176.000 -0.136 0.000 0.972 217 Q CA 1.350 57.066 55.803 -0.144 0.000 0.847 217 Q CB -0.210 28.455 28.738 -0.123 0.000 0.903 217 Q HN 0.400 nan 8.270 nan 0.000 0.433 218 L N -0.061 121.074 121.223 -0.146 0.000 2.201 218 L HA -0.176 4.095 4.340 -0.114 0.000 0.212 218 L C 2.428 179.267 176.870 -0.052 0.000 1.105 218 L CA 1.244 56.045 54.840 -0.064 0.000 0.775 218 L CB -0.300 41.736 42.059 -0.039 0.000 0.913 218 L HN 0.330 nan 8.230 nan 0.000 0.440 219 Q N -0.246 119.478 119.800 -0.127 0.000 2.137 219 Q HA -0.200 4.071 4.340 -0.114 0.000 0.198 219 Q C 2.177 178.032 176.000 -0.241 0.000 0.960 219 Q CA 1.007 56.732 55.803 -0.130 0.000 0.847 219 Q CB -0.030 28.639 28.738 -0.115 0.000 0.915 219 Q HN 0.349 nan 8.270 nan 0.000 0.448 220 K N 1.154 121.417 120.400 -0.229 0.000 2.097 220 K HA -0.124 4.128 4.320 -0.114 0.000 0.206 220 K C 1.663 178.019 176.600 -0.408 0.000 1.049 220 K CA 1.564 57.677 56.287 -0.291 0.000 0.933 220 K CB 0.075 32.482 32.500 -0.156 0.000 0.717 220 K HN 0.236 nan 8.250 nan 0.000 0.442 221 V N -1.747 118.039 119.914 -0.214 0.000 3.620 221 V HA 0.101 4.153 4.120 -0.114 0.000 0.286 221 V C -0.595 175.546 176.094 0.078 0.000 1.288 221 V CA 0.326 62.598 62.300 -0.048 0.000 1.178 221 V CB -1.464 30.357 31.823 -0.003 0.000 0.986 221 V HN 0.458 nan 8.190 nan 0.000 0.431 222 H N -2.597 116.509 119.070 0.060 0.000 2.791 222 H HA -0.233 4.254 4.556 -0.114 0.000 0.302 222 H C 0.566 175.956 175.328 0.104 0.000 1.198 222 H CA 1.134 57.222 56.048 0.068 0.000 1.145 222 H CB -2.357 27.438 29.762 0.054 0.000 1.385 222 H HN 0.623 nan 8.280 nan 0.000 0.409 223 F N 0.442 120.393 119.950 0.001 0.000 2.243 223 F HA 0.273 4.730 4.527 -0.116 0.000 0.287 223 F C 1.107 176.895 175.800 -0.021 0.000 1.067 223 F CA 0.292 58.275 58.000 -0.027 0.000 1.304 223 F CB 0.376 39.335 39.000 -0.069 0.000 1.087 223 F HN 0.108 nan 8.300 nan 0.000 0.513 224 I N 1.732 122.249 120.570 -0.088 0.000 2.416 224 I HA 0.066 4.168 4.170 -0.114 0.000 0.288 224 I C 1.218 177.323 176.117 -0.020 0.000 1.051 224 I CA 0.473 61.694 61.300 -0.132 0.000 1.375 224 I CB 1.260 39.226 38.000 -0.057 0.000 1.407 224 I HN 0.272 nan 8.210 nan 0.000 0.516 225 T N 0.191 114.751 114.554 0.010 0.000 2.990 225 T HA 0.255 4.536 4.350 -0.114 0.000 0.249 225 T C 0.144 174.944 174.700 0.166 0.000 1.039 225 T CA -0.022 62.147 62.100 0.114 0.000 1.036 225 T CB 0.125 69.104 68.868 0.186 0.000 0.994 225 T HN 0.552 nan 8.240 nan 0.000 0.489 226 D N -0.108 120.394 120.400 0.170 0.000 2.602 226 D HA 0.542 5.113 4.640 -0.114 0.000 0.236 226 D C -1.471 174.947 176.300 0.196 0.000 1.209 226 D CA -0.554 53.567 54.000 0.201 0.000 0.831 226 D CB 2.090 43.031 40.800 0.234 0.000 1.478 226 D HN -0.057 nan 8.370 nan 0.000 0.438 227 T N 1.175 115.848 114.554 0.199 0.000 2.809 227 T HA 0.305 4.586 4.350 -0.114 0.000 0.284 227 T C 0.832 175.551 174.700 0.031 0.000 0.992 227 T CA -0.479 61.678 62.100 0.095 0.000 0.957 227 T CB 1.009 70.003 68.868 0.210 0.000 0.942 227 T HN 0.251 nan 8.240 nan 0.000 0.439 228 L N 1.982 123.076 121.223 -0.217 0.000 2.168 228 L HA 0.213 4.484 4.340 -0.114 0.000 0.203 228 L C 1.079 177.874 176.870 -0.127 0.000 1.078 228 L CA 0.376 55.061 54.840 -0.257 0.000 0.780 228 L CB 0.127 41.867 42.059 -0.532 0.000 0.939 228 L HN 0.708 nan 8.230 nan 0.000 0.451 229 S N -0.995 114.570 115.700 -0.224 0.000 2.547 229 S HA 0.530 4.931 4.470 -0.114 0.000 0.270 229 S C -0.917 173.591 174.600 -0.153 0.000 1.150 229 S CA -0.918 57.215 58.200 -0.113 0.000 0.850 229 S CB 2.615 65.779 63.200 -0.060 0.000 1.118 229 S HN 0.115 nan 8.310 nan 0.000 0.461 230 K N 0.900 121.304 120.400 0.006 0.000 2.589 230 K HA 0.606 4.857 4.320 -0.114 0.000 0.253 230 K C -0.250 176.416 176.600 0.110 0.000 0.974 230 K CA -0.353 56.009 56.287 0.126 0.000 0.835 230 K CB 1.248 33.919 32.500 0.284 0.000 1.272 230 K HN 1.037 nan 8.250 nan 0.000 0.444 231 G N 1.771 110.636 108.800 0.109 0.000 3.251 231 G HA2 0.214 4.105 3.960 -0.114 0.000 0.248 231 G HA3 0.214 4.105 3.960 -0.114 0.000 0.248 231 G C -0.231 174.714 174.900 0.076 0.000 1.320 231 G CA -0.494 44.653 45.100 0.078 0.000 0.982 231 G HN 0.655 nan 8.290 nan 0.000 0.575 232 E N -1.041 119.186 120.200 0.045 0.000 2.274 232 E HA -0.037 4.245 4.350 -0.114 0.000 0.194 232 E C 2.045 178.653 176.600 0.014 0.000 0.996 232 E CA 1.551 57.960 56.400 0.014 0.000 0.840 232 E CB 0.193 29.884 29.700 -0.016 0.000 0.772 232 E HN 0.508 nan 8.360 nan 0.000 0.491 233 T N -2.683 111.907 114.554 0.061 0.000 2.986 233 T HA 0.203 4.484 4.350 -0.114 0.000 0.264 233 T C 0.340 175.111 174.700 0.119 0.000 0.964 233 T CA -0.456 61.702 62.100 0.096 0.000 0.895 233 T CB 0.522 69.480 68.868 0.149 0.000 1.163 233 T HN -0.167 nan 8.240 nan 0.000 0.517 234 K N 0.317 120.784 120.400 0.112 0.000 2.482 234 K HA 0.601 4.852 4.320 -0.114 0.000 0.251 234 K C -2.234 174.452 176.600 0.144 0.000 0.936 234 K CA -1.073 55.281 56.287 0.112 0.000 0.791 234 K CB 1.997 34.544 32.500 0.079 0.000 1.213 234 K HN 0.159 nan 8.250 nan 0.000 0.428 235 F N 5.078 125.026 119.950 -0.003 0.000 2.507 235 F HA 0.562 5.019 4.527 -0.117 0.000 0.325 235 F C -1.375 174.407 175.800 -0.031 0.000 1.116 235 F CA -0.637 57.357 58.000 -0.010 0.000 0.930 235 F CB 1.435 40.425 39.000 -0.017 0.000 1.146 235 F HN 0.398 nan 8.300 nan 0.000 0.447 236 M N 6.006 125.057 119.600 -0.914 0.000 2.263 236 M HA 0.657 5.068 4.480 -0.114 0.000 0.295 236 M C -0.251 175.415 176.300 -1.057 0.000 1.028 236 M CA -0.454 54.432 55.300 -0.690 0.000 0.921 236 M CB 1.918 34.307 32.600 -0.351 0.000 1.601 236 M HN 0.843 nan 8.290 nan 0.000 0.440 237 G N 1.656 110.043 108.800 -0.688 0.000 2.772 237 G HA2 0.770 4.661 3.960 -0.114 0.000 0.284 237 G HA3 0.770 4.661 3.960 -0.114 0.000 0.284 237 G C -1.858 172.970 174.900 -0.120 0.000 1.217 237 G CA -0.490 44.381 45.100 -0.382 0.000 0.831 237 G HN 0.487 nan 8.290 nan 0.000 0.523 238 V N -0.131 119.788 119.914 0.009 0.000 2.789 238 V HA 0.659 4.710 4.120 -0.114 0.000 0.311 238 V C 0.064 176.091 176.094 -0.111 0.000 1.073 238 V CA -0.563 61.719 62.300 -0.031 0.000 0.921 238 V CB 0.911 32.759 31.823 0.042 0.000 1.009 238 V HN 1.439 nan 8.190 nan 0.000 0.426 239 C N 2.483 121.621 119.300 -0.271 0.000 3.236 239 C HA 0.961 5.352 4.460 -0.114 0.000 0.312 239 C C -0.940 173.717 174.990 -0.556 0.000 1.374 239 C CA -0.627 58.033 59.018 -0.598 0.000 1.455 239 C CB 1.691 28.716 27.740 -1.192 0.000 1.834 239 C HN 1.052 nan 8.230 nan 0.000 0.460 240 Q N 0.855 120.267 119.800 -0.646 0.000 2.327 240 Q HA 0.522 4.793 4.340 -0.114 0.000 0.265 240 Q C -1.773 174.130 176.000 -0.162 0.000 0.993 240 Q CA -0.510 55.042 55.803 -0.417 0.000 0.885 240 Q CB 1.665 30.027 28.738 -0.626 0.000 1.379 240 Q HN 0.897 nan 8.270 nan 0.000 0.408 241 L N 4.817 125.998 121.223 -0.071 0.000 2.461 241 L HA 0.326 4.597 4.340 -0.114 0.000 0.272 241 L C -1.789 175.134 176.870 0.089 0.000 1.197 241 L CA -1.473 53.361 54.840 -0.010 0.000 0.836 241 L CB 0.242 42.041 42.059 -0.435 0.000 1.105 241 L HN 0.544 nan 8.230 nan 0.000 0.477 242 P HA -0.021 nan 4.420 nan 0.000 0.268 242 P C -0.536 176.892 177.300 0.213 0.000 1.204 242 P CA -0.204 62.974 63.100 0.129 0.000 0.768 242 P CB 1.081 32.837 31.700 0.092 0.000 0.842 243 S N 2.974 118.770 115.700 0.159 0.000 2.533 243 S HA 0.043 4.445 4.470 -0.114 0.000 0.282 243 S C 0.380 175.030 174.600 0.085 0.000 1.304 243 S CA -0.479 57.794 58.200 0.120 0.000 1.063 243 S CB -0.367 62.857 63.200 0.039 0.000 0.881 243 S HN 0.207 nan 8.310 nan 0.000 0.493 244 K N 4.531 124.970 120.400 0.064 0.000 2.062 244 K HA 0.106 4.357 4.320 -0.114 0.000 0.251 244 K C 1.570 178.177 176.600 0.011 0.000 1.113 244 K CA 0.611 56.926 56.287 0.046 0.000 1.096 244 K CB -1.440 31.074 32.500 0.024 0.000 1.099 244 K HN 0.903 nan 8.250 nan 0.000 0.350 245 N N 1.442 120.154 118.700 0.019 0.000 1.194 245 N HA -0.410 4.261 4.740 -0.114 0.000 0.131 245 N C 1.291 176.800 175.510 -0.003 0.000 0.688 245 N CA 2.055 55.110 53.050 0.008 0.000 0.927 245 N CB -1.632 36.858 38.487 0.006 0.000 1.224 245 N HN 0.676 nan 8.380 nan 0.000 0.529 246 D N 0.950 121.346 120.400 -0.007 0.000 2.349 246 D HA 0.353 4.924 4.640 -0.114 0.000 0.224 246 D C 0.724 177.010 176.300 -0.023 0.000 1.029 246 D CA 1.070 55.063 54.000 -0.012 0.000 0.879 246 D CB -0.358 40.437 40.800 -0.009 0.000 0.906 246 D HN 0.895 nan 8.370 nan 0.000 0.528 247 E N 0.031 120.210 120.200 -0.034 0.000 2.374 247 E HA 0.250 4.532 4.350 -0.114 0.000 0.260 247 E C 0.233 176.782 176.600 -0.085 0.000 1.101 247 E CA -0.651 55.713 56.400 -0.060 0.000 0.907 247 E CB 1.184 30.840 29.700 -0.075 0.000 1.014 247 E HN 0.296 nan 8.360 nan 0.000 0.427 248 K N 2.218 122.557 120.400 -0.102 0.000 2.524 248 K HA -0.085 4.167 4.320 -0.114 0.000 0.279 248 K C -0.069 176.425 176.600 -0.177 0.000 0.993 248 K CA 0.120 56.342 56.287 -0.108 0.000 1.030 248 K CB 0.354 32.795 32.500 -0.098 0.000 0.891 248 K HN 0.436 nan 8.250 nan 0.000 0.488 249 E N 2.917 123.053 120.200 -0.107 0.000 2.390 249 E HA -0.021 4.261 4.350 -0.114 0.000 0.261 249 E C -0.868 175.654 176.600 -0.129 0.000 1.076 249 E CA -0.424 55.919 56.400 -0.094 0.000 0.905 249 E CB 0.299 30.002 29.700 0.004 0.000 0.984 249 E HN 0.336 nan 8.360 nan 0.000 0.427 250 Y N 1.394 121.680 120.300 -0.023 0.000 2.326 250 Y HA 0.165 4.647 4.550 -0.113 0.000 0.333 250 Y C -1.636 174.239 175.900 -0.042 0.000 1.240 250 Y CA -1.996 56.086 58.100 -0.029 0.000 1.365 250 Y CB 0.373 38.807 38.460 -0.043 0.000 1.289 250 Y HN 0.493 nan 8.280 nan 0.000 0.548 251 P HA 0.074 nan 4.420 nan 0.000 0.274 251 P C -1.104 176.231 177.300 0.057 0.000 1.237 251 P CA -0.188 62.992 63.100 0.134 0.000 0.793 251 P CB 0.743 32.521 31.700 0.130 0.000 0.977 252 H N 1.165 120.204 119.070 -0.052 0.000 2.732 252 H HA 0.302 4.789 4.556 -0.115 0.000 0.351 252 H C 0.815 176.111 175.328 -0.052 0.000 1.090 252 H CA 0.538 56.468 56.048 -0.195 0.000 1.431 252 H CB 0.428 29.788 29.762 -0.672 0.000 1.447 252 H HN 0.156 nan 8.280 nan 0.000 0.582 253 R N 2.092 122.584 120.500 -0.013 0.000 2.854 253 R HA 0.452 4.723 4.340 -0.114 0.000 0.271 253 R C -0.214 175.993 176.300 -0.155 0.000 0.996 253 R CA -1.118 54.957 56.100 -0.040 0.000 0.961 253 R CB 1.546 31.789 30.300 -0.094 0.000 1.182 253 R HN 0.531 nan 8.270 nan 0.000 0.479 254 R N 1.400 121.717 120.500 -0.305 0.000 2.308 254 R HA 0.433 4.704 4.340 -0.114 0.000 0.305 254 R C -0.087 176.082 176.300 -0.219 0.000 1.053 254 R CA -0.349 55.510 56.100 -0.402 0.000 0.957 254 R CB 0.625 30.578 30.300 -0.578 0.000 1.022 254 R HN 0.619 nan 8.270 nan 0.000 0.461 255 I N 2.217 122.695 120.570 -0.153 0.000 2.619 255 I HA 0.291 4.392 4.170 -0.114 0.000 0.292 255 I C -1.325 174.797 176.117 0.007 0.000 1.100 255 I CA -0.671 60.599 61.300 -0.050 0.000 1.043 255 I CB 2.303 40.308 38.000 0.009 0.000 1.239 255 I HN 0.409 nan 8.210 nan 0.000 0.420 256 D N 7.913 128.318 120.400 0.007 0.000 2.342 256 D HA 0.624 5.195 4.640 -0.114 0.000 0.243 256 D C -0.800 175.551 176.300 0.085 0.000 1.019 256 D CA 0.036 54.054 54.000 0.030 0.000 0.864 256 D CB 2.761 43.523 40.800 -0.062 0.000 1.315 256 D HN 0.360 nan 8.370 nan 0.000 0.468 257 I N 1.365 122.036 120.570 0.168 0.000 2.512 257 I HA 0.354 4.455 4.170 -0.114 0.000 0.287 257 I C -0.419 175.752 176.117 0.090 0.000 1.069 257 I CA -0.754 60.607 61.300 0.102 0.000 1.056 257 I CB 1.806 39.853 38.000 0.078 0.000 1.229 257 I HN -0.024 nan 8.210 nan 0.000 0.429 258 R N 5.188 125.711 120.500 0.038 0.000 2.494 258 R HA 0.639 4.910 4.340 -0.114 0.000 0.305 258 R C -1.149 175.231 176.300 0.134 0.000 0.959 258 R CA -0.918 55.220 56.100 0.062 0.000 0.864 258 R CB 2.467 32.753 30.300 -0.022 0.000 1.159 258 R HN 0.382 nan 8.270 nan 0.000 0.446 259 L N 4.477 125.805 121.223 0.175 0.000 2.264 259 L HA 0.508 4.780 4.340 -0.114 0.000 0.289 259 L C -1.072 176.043 176.870 0.409 0.000 1.044 259 L CA -0.062 54.930 54.840 0.255 0.000 0.807 259 L CB 0.760 42.915 42.059 0.160 0.000 1.192 259 L HN 0.578 nan 8.230 nan 0.000 0.425 260 I N 6.330 127.175 120.570 0.458 0.000 2.545 260 I HA 0.442 4.543 4.170 -0.114 0.000 0.292 260 I C -2.225 174.007 176.117 0.191 0.000 1.040 260 I CA -2.233 59.307 61.300 0.400 0.000 1.068 260 I CB 2.039 40.265 38.000 0.377 0.000 1.251 260 I HN 0.470 nan 8.210 nan 0.000 0.424 261 P HA -0.034 nan 4.420 nan 0.000 0.264 261 P C 0.301 177.467 177.300 -0.224 0.000 1.183 261 P CA -0.052 62.568 63.100 -0.799 0.000 0.763 261 P CB 0.692 31.993 31.700 -0.665 0.000 0.807 262 K N 4.393 124.681 120.400 -0.186 0.000 2.089 262 K HA -0.228 4.024 4.320 -0.114 0.000 0.210 262 K C 1.222 177.854 176.600 0.053 0.000 1.048 262 K CA 2.273 58.536 56.287 -0.040 0.000 0.926 262 K CB -0.829 31.658 32.500 -0.021 0.000 0.714 262 K HN 0.512 nan 8.250 nan 0.000 0.448 263 D N -0.502 119.907 120.400 0.016 0.000 2.378 263 D HA -0.158 4.413 4.640 -0.114 0.000 0.222 263 D C 0.750 177.116 176.300 0.110 0.000 0.980 263 D CA 0.854 54.899 54.000 0.075 0.000 0.907 263 D CB 0.026 40.847 40.800 0.034 0.000 0.899 263 D HN 0.507 nan 8.370 nan 0.000 0.527 264 Q N -1.461 118.401 119.800 0.104 0.000 2.164 264 Q HA 0.048 4.319 4.340 -0.114 0.000 0.226 264 Q C 0.821 176.923 176.000 0.169 0.000 0.813 264 Q CA -0.464 55.426 55.803 0.145 0.000 0.978 264 Q CB 0.257 29.089 28.738 0.156 0.000 1.149 264 Q HN 0.142 nan 8.270 nan 0.000 0.489 265 Y N 0.462 120.752 120.300 -0.016 0.000 2.097 265 Y HA -0.317 4.176 4.550 -0.095 0.000 0.282 265 Y C 1.409 177.204 175.900 -0.174 0.000 1.152 265 Y CA 1.856 59.873 58.100 -0.139 0.000 1.136 265 Y CB -0.221 38.035 38.460 -0.339 0.000 0.975 265 Y HN 0.114 nan 8.280 nan 0.000 0.498 266 Y N -2.063 118.303 120.300 0.110 0.000 2.293 266 Y HA -0.203 4.265 4.550 -0.137 0.000 0.291 266 Y C 2.817 178.745 175.900 0.047 0.000 1.137 266 Y CA 1.118 59.237 58.100 0.033 0.000 1.202 266 Y CB -0.827 37.715 38.460 0.138 0.000 0.990 266 Y HN 0.165 nan 8.280 nan 0.000 0.537 267 C N -0.286 119.114 119.300 0.168 0.000 2.435 267 C HA -0.108 4.284 4.460 -0.114 0.000 0.279 267 C C 2.974 177.995 174.990 0.051 0.000 1.321 267 C CA 1.367 60.446 59.018 0.101 0.000 1.752 267 C CB -1.455 26.324 27.740 0.065 0.000 1.959 267 C HN 0.774 nan 8.230 nan 0.000 0.500 268 G N 0.103 108.926 108.800 0.039 0.000 2.404 268 G HA2 -0.134 3.757 3.960 -0.114 0.000 0.215 268 G HA3 -0.134 3.757 3.960 -0.114 0.000 0.215 268 G C 1.686 176.688 174.900 0.170 0.000 1.174 268 G CA 1.196 46.369 45.100 0.121 0.000 0.780 268 G HN 0.371 nan 8.290 nan 0.000 0.537 269 V N 0.824 120.711 119.914 -0.045 0.000 2.332 269 V HA -0.154 3.897 4.120 -0.114 0.000 0.248 269 V C 2.700 178.866 176.094 0.120 0.000 1.055 269 V CA 1.680 63.971 62.300 -0.015 0.000 1.038 269 V CB -0.473 31.252 31.823 -0.163 0.000 0.651 269 V HN 0.350 nan 8.190 nan 0.000 0.450 270 L N -0.567 120.747 121.223 0.152 0.000 1.994 270 L HA -0.203 4.068 4.340 -0.114 0.000 0.208 270 L C 2.321 179.281 176.870 0.150 0.000 1.071 270 L CA 2.247 57.203 54.840 0.193 0.000 0.745 270 L CB -0.879 41.303 42.059 0.206 0.000 0.892 270 L HN 0.435 nan 8.230 nan 0.000 0.431 271 Y N -0.357 119.901 120.300 -0.071 0.000 2.089 271 Y HA -0.266 4.212 4.550 -0.120 0.000 0.282 271 Y C 2.034 177.771 175.900 -0.271 0.000 1.139 271 Y CA 1.919 59.870 58.100 -0.249 0.000 1.123 271 Y CB -0.647 37.497 38.460 -0.525 0.000 0.980 271 Y HN 0.209 nan 8.280 nan 0.000 0.493 272 F N -0.477 119.446 119.950 -0.045 0.000 2.771 272 F HA -0.036 4.418 4.527 -0.121 0.000 0.299 272 F C 2.153 177.904 175.800 -0.083 0.000 1.177 272 F CA 1.212 59.134 58.000 -0.130 0.000 1.450 272 F CB -0.634 38.366 39.000 -0.001 0.000 1.114 272 F HN 0.007 nan 8.300 nan 0.000 0.587 273 T N -1.253 113.340 114.554 0.065 0.000 3.031 273 T HA 0.312 4.593 4.350 -0.114 0.000 0.254 273 T C 1.559 176.256 174.700 -0.004 0.000 1.060 273 T CA 0.817 62.949 62.100 0.052 0.000 1.135 273 T CB -0.478 68.424 68.868 0.056 0.000 0.896 273 T HN 0.445 nan 8.240 nan 0.000 0.472 274 G N 1.807 110.595 108.800 -0.020 0.000 2.564 274 G HA2 -0.284 3.607 3.960 -0.114 0.000 0.273 274 G HA3 -0.284 3.607 3.960 -0.114 0.000 0.273 274 G C 0.397 175.322 174.900 0.043 0.000 1.242 274 G CA 0.044 45.153 45.100 0.015 0.000 0.951 274 G HN 0.997 nan 8.290 nan 0.000 0.564 275 S N -0.180 115.554 115.700 0.057 0.000 2.617 275 S HA 0.359 4.760 4.470 -0.114 0.000 0.255 275 S C 1.133 175.786 174.600 0.088 0.000 1.318 275 S CA 0.838 59.073 58.200 0.057 0.000 0.978 275 S CB 0.854 64.085 63.200 0.052 0.000 0.961 275 S HN 0.614 nan 8.310 nan 0.000 0.582 276 D N 0.541 120.957 120.400 0.027 0.000 2.117 276 D HA -0.066 4.505 4.640 -0.114 0.000 0.197 276 D C 1.850 178.179 176.300 0.047 0.000 0.987 276 D CA 1.286 55.291 54.000 0.009 0.000 0.829 276 D CB -0.359 40.440 40.800 -0.003 0.000 0.961 276 D HN 0.555 nan 8.370 nan 0.000 0.460 277 I N 0.202 120.815 120.570 0.073 0.000 2.315 277 I HA -0.234 3.868 4.170 -0.114 0.000 0.248 277 I C 2.315 178.501 176.117 0.114 0.000 1.117 277 I CA 0.629 61.976 61.300 0.078 0.000 1.404 277 I CB -0.242 37.806 38.000 0.080 0.000 1.071 277 I HN -0.089 nan 8.210 nan 0.000 0.419 278 F N 2.355 122.324 119.950 0.032 0.000 2.102 278 F HA -0.235 4.281 4.527 -0.020 0.000 0.298 278 F C 2.313 178.154 175.800 0.068 0.000 1.105 278 F CA 1.708 59.751 58.000 0.071 0.000 1.239 278 F CB -0.326 38.712 39.000 0.063 0.000 0.991 278 F HN 0.043 nan 8.300 nan 0.000 0.474 279 N N 0.994 119.707 118.700 0.021 0.000 2.104 279 N HA -0.215 4.457 4.740 -0.114 0.000 0.190 279 N C 1.938 177.359 175.510 -0.149 0.000 1.024 279 N CA 1.214 54.209 53.050 -0.091 0.000 0.853 279 N CB -0.566 37.935 38.487 0.023 0.000 1.008 279 N HN 0.262 nan 8.380 nan 0.000 0.424 280 K N 1.172 121.526 120.400 -0.077 0.000 2.032 280 K HA -0.055 4.197 4.320 -0.114 0.000 0.209 280 K C 1.272 177.807 176.600 -0.109 0.000 1.048 280 K CA 1.070 57.317 56.287 -0.066 0.000 0.927 280 K CB -0.211 32.277 32.500 -0.021 0.000 0.712 280 K HN 0.185 nan 8.250 nan 0.000 0.441 281 N N 0.816 119.445 118.700 -0.118 0.000 2.142 281 N HA -0.160 4.511 4.740 -0.114 0.000 0.186 281 N C 1.865 177.222 175.510 -0.254 0.000 1.023 281 N CA 1.174 54.165 53.050 -0.098 0.000 0.852 281 N CB -0.253 38.248 38.487 0.023 0.000 0.998 281 N HN 0.287 nan 8.380 nan 0.000 0.424 282 M N 0.901 120.210 119.600 -0.485 0.000 2.117 282 M HA -0.080 4.332 4.480 -0.114 0.000 0.262 282 M C 1.950 177.939 176.300 -0.518 0.000 1.065 282 M CA 1.410 56.253 55.300 -0.762 0.000 1.114 282 M CB 0.119 32.211 32.600 -0.846 0.000 1.361 282 M HN 0.002 nan 8.290 nan 0.000 0.408 283 R N -0.116 120.188 120.500 -0.328 0.000 2.092 283 R HA -0.066 4.205 4.340 -0.114 0.000 0.231 283 R C 2.261 178.451 176.300 -0.184 0.000 1.119 283 R CA 1.262 57.230 56.100 -0.219 0.000 0.970 283 R CB -0.549 29.664 30.300 -0.144 0.000 0.864 283 R HN 0.472 nan 8.270 nan 0.000 0.440 284 A N 0.666 123.386 122.820 -0.165 0.000 1.858 284 A HA -0.253 3.998 4.320 -0.114 0.000 0.216 284 A C 1.940 179.444 177.584 -0.134 0.000 1.190 284 A CA 1.855 53.824 52.037 -0.114 0.000 0.617 284 A CB -0.792 18.166 19.000 -0.070 0.000 0.827 284 A HN 0.383 nan 8.150 nan 0.000 0.443 285 H N 0.071 118.953 119.070 -0.314 0.000 2.290 285 H HA -0.050 4.438 4.556 -0.113 0.000 0.298 285 H C 2.239 177.385 175.328 -0.302 0.000 1.087 285 H CA 2.235 58.059 56.048 -0.375 0.000 1.291 285 H CB -0.433 28.844 29.762 -0.808 0.000 1.369 285 H HN 0.396 nan 8.280 nan 0.000 0.492 286 A N 0.786 123.406 122.820 -0.334 0.000 1.903 286 A HA -0.207 4.044 4.320 -0.114 0.000 0.219 286 A C 2.660 180.179 177.584 -0.109 0.000 1.191 286 A CA 1.966 53.883 52.037 -0.199 0.000 0.638 286 A CB -1.123 17.786 19.000 -0.152 0.000 0.823 286 A HN 0.497 nan 8.150 nan 0.000 0.451 287 L N -0.246 120.897 121.223 -0.133 0.000 1.989 287 L HA -0.243 4.028 4.340 -0.114 0.000 0.211 287 L C 2.719 179.506 176.870 -0.140 0.000 1.071 287 L CA 1.940 56.712 54.840 -0.114 0.000 0.749 287 L CB -0.825 41.174 42.059 -0.100 0.000 0.890 287 L HN 0.757 nan 8.230 nan 0.000 0.431 288 E N -0.145 119.955 120.200 -0.168 0.000 2.463 288 E HA -0.207 4.075 4.350 -0.114 0.000 0.201 288 E C 1.363 177.851 176.600 -0.186 0.000 1.045 288 E CA 0.859 57.163 56.400 -0.159 0.000 0.872 288 E CB -0.007 29.609 29.700 -0.141 0.000 0.797 288 E HN 0.336 nan 8.360 nan 0.000 0.538 289 K N -0.164 120.109 120.400 -0.211 0.000 2.358 289 K HA 0.122 4.373 4.320 -0.114 0.000 0.200 289 K C 0.818 177.331 176.600 -0.146 0.000 1.030 289 K CA 0.574 56.786 56.287 -0.126 0.000 1.097 289 K CB 1.293 33.738 32.500 -0.091 0.000 0.862 289 K HN 0.325 nan 8.250 nan 0.000 0.534 290 G N 1.526 110.187 108.800 -0.232 0.000 2.132 290 G HA2 -0.231 3.661 3.960 -0.114 0.000 0.228 290 G HA3 -0.231 3.661 3.960 -0.114 0.000 0.228 290 G C -0.305 174.172 174.900 -0.704 0.000 1.000 290 G CA -0.294 44.545 45.100 -0.434 0.000 0.693 290 G HN 0.163 nan 8.290 nan 0.000 0.515 291 F N -0.522 119.344 119.950 -0.141 0.000 2.576 291 F HA 0.757 5.222 4.527 -0.103 0.000 0.313 291 F C 0.312 176.027 175.800 -0.143 0.000 1.078 291 F CA -0.583 57.331 58.000 -0.144 0.000 0.921 291 F CB 2.529 41.436 39.000 -0.154 0.000 1.232 291 F HN 0.026 nan 8.300 nan 0.000 0.459 292 T N 3.978 118.571 114.554 0.064 0.000 2.809 292 T HA 0.724 5.005 4.350 -0.114 0.000 0.284 292 T C -0.955 173.735 174.700 -0.017 0.000 0.992 292 T CA -0.349 61.745 62.100 -0.009 0.000 0.957 292 T CB 0.172 69.022 68.868 -0.032 0.000 0.942 292 T HN 0.444 nan 8.240 nan 0.000 0.439 293 I N 5.864 126.401 120.570 -0.054 0.000 2.406 293 I HA 0.444 4.545 4.170 -0.114 0.000 0.290 293 I C -0.050 176.007 176.117 -0.101 0.000 0.999 293 I CA -0.979 60.275 61.300 -0.077 0.000 1.124 293 I CB 1.721 39.655 38.000 -0.111 0.000 1.289 293 I HN 0.700 nan 8.210 nan 0.000 0.441 294 N N 3.838 122.469 118.700 -0.115 0.000 3.100 294 N HA 0.214 4.886 4.740 -0.114 0.000 0.344 294 N C 0.490 175.782 175.510 -0.364 0.000 1.413 294 N CA -0.901 52.022 53.050 -0.212 0.000 0.752 294 N CB 0.239 38.650 38.487 -0.127 0.000 1.519 294 N HN 0.604 nan 8.380 nan 0.000 0.620 295 E N -1.349 118.414 120.200 -0.729 0.000 2.347 295 E HA -0.163 4.119 4.350 -0.114 0.000 0.196 295 E C 0.296 176.524 176.600 -0.620 0.000 1.008 295 E CA 0.997 56.831 56.400 -0.943 0.000 0.852 295 E CB -0.338 28.434 29.700 -1.547 0.000 0.783 295 E HN 0.645 nan 8.360 nan 0.000 0.505 296 Y N 1.198 121.424 120.300 -0.123 0.000 2.396 296 Y HA 0.195 4.680 4.550 -0.107 0.000 0.292 296 Y C 1.299 177.189 175.900 -0.015 0.000 1.128 296 Y CA 0.736 58.813 58.100 -0.038 0.000 1.194 296 Y CB 0.392 38.833 38.460 -0.031 0.000 1.124 296 Y HN 0.136 nan 8.280 nan 0.000 0.543 297 T N -2.373 112.249 114.554 0.112 0.000 2.731 297 T HA 0.527 4.808 4.350 -0.114 0.000 0.300 297 T C -1.393 173.314 174.700 0.012 0.000 1.283 297 T CA -0.810 61.330 62.100 0.066 0.000 1.005 297 T CB 1.623 70.530 68.868 0.065 0.000 1.420 297 T HN 0.055 nan 8.240 nan 0.000 0.503 298 I N 0.423 120.985 120.570 -0.013 0.000 2.466 298 I HA 0.677 4.779 4.170 -0.114 0.000 0.289 298 I C -1.001 175.086 176.117 -0.050 0.000 1.026 298 I CA -0.968 60.301 61.300 -0.051 0.000 1.078 298 I CB 1.310 39.236 38.000 -0.123 0.000 1.249 298 I HN 0.680 nan 8.210 nan 0.000 0.429 299 R N 7.810 128.315 120.500 0.008 0.000 2.750 299 R HA 0.582 4.854 4.340 -0.114 0.000 0.281 299 R C -2.700 173.628 176.300 0.047 0.000 0.972 299 R CA -1.763 54.342 56.100 0.009 0.000 0.912 299 R CB 1.986 32.278 30.300 -0.014 0.000 1.187 299 R HN 0.397 nan 8.270 nan 0.000 0.464 300 P HA 0.175 nan 4.420 nan 0.000 0.277 300 P C -0.878 176.305 177.300 -0.195 0.000 1.240 300 P CA -0.219 62.762 63.100 -0.199 0.000 0.798 300 P CB 1.016 32.614 31.700 -0.169 0.000 0.979 301 L N 1.385 122.438 121.223 -0.283 0.000 2.341 301 L HA 0.546 4.818 4.340 -0.114 0.000 0.278 301 L C 1.227 177.988 176.870 -0.182 0.000 1.005 301 L CA -0.735 53.990 54.840 -0.192 0.000 0.818 301 L CB 1.796 43.745 42.059 -0.183 0.000 1.259 301 L HN 0.450 nan 8.230 nan 0.000 0.418 302 G N 0.658 109.383 108.800 -0.125 0.000 2.616 302 G HA2 0.332 4.223 3.960 -0.114 0.000 0.268 302 G HA3 0.332 4.223 3.960 -0.114 0.000 0.268 302 G C 1.103 175.945 174.900 -0.097 0.000 1.213 302 G CA -0.152 44.885 45.100 -0.104 0.000 0.926 302 G HN 0.573 nan 8.290 nan 0.000 0.523 303 V N -2.198 117.668 119.914 -0.080 0.000 3.026 303 V HA -0.023 4.028 4.120 -0.114 0.000 0.265 303 V C 1.944 178.002 176.094 -0.059 0.000 1.121 303 V CA 2.055 64.313 62.300 -0.070 0.000 1.142 303 V CB -1.045 30.745 31.823 -0.056 0.000 0.730 303 V HN 0.814 nan 8.190 nan 0.000 0.503 304 T N -3.625 110.896 114.554 -0.056 0.000 3.129 304 T HA 0.544 4.825 4.350 -0.114 0.000 0.267 304 T C 1.454 176.124 174.700 -0.050 0.000 1.018 304 T CA 0.624 62.696 62.100 -0.047 0.000 0.903 304 T CB 0.232 69.077 68.868 -0.039 0.000 1.067 304 T HN 1.511 nan 8.240 nan 0.000 0.549 305 G N 0.849 109.612 108.800 -0.061 0.000 2.176 305 G HA2 -0.236 3.656 3.960 -0.114 0.000 0.253 305 G HA3 -0.236 3.656 3.960 -0.114 0.000 0.253 305 G C 0.019 174.883 174.900 -0.060 0.000 0.979 305 G CA -0.083 44.980 45.100 -0.063 0.000 0.641 305 G HN 0.716 nan 8.290 nan 0.000 0.530 306 V N 1.472 121.352 119.914 -0.057 0.000 2.488 306 V HA 0.606 4.657 4.120 -0.114 0.000 0.277 306 V C 1.049 177.107 176.094 -0.060 0.000 1.046 306 V CA -0.023 62.247 62.300 -0.051 0.000 0.986 306 V CB 1.208 33.005 31.823 -0.044 0.000 0.989 306 V HN 1.072 nan 8.190 nan 0.000 0.475 307 A N 4.586 127.375 122.820 -0.052 0.000 2.409 307 A HA 0.680 4.932 4.320 -0.114 0.000 0.262 307 A C 0.754 178.310 177.584 -0.047 0.000 1.113 307 A CA 0.300 52.304 52.037 -0.054 0.000 0.790 307 A CB 0.363 19.337 19.000 -0.042 0.000 1.046 307 A HN 1.015 nan 8.150 nan 0.000 0.496 308 G N 0.801 109.570 108.800 -0.052 0.000 2.537 308 G HA2 0.494 4.386 3.960 -0.114 0.000 0.297 308 G HA3 0.494 4.386 3.960 -0.114 0.000 0.297 308 G C -0.250 174.633 174.900 -0.029 0.000 1.310 308 G CA -0.567 44.509 45.100 -0.041 0.000 1.027 308 G HN 0.701 nan 8.290 nan 0.000 0.505 309 E N 0.948 121.135 120.200 -0.021 0.000 2.418 309 E HA 0.129 4.410 4.350 -0.114 0.000 0.261 309 E C -1.883 174.708 176.600 -0.015 0.000 1.070 309 E CA -1.222 55.170 56.400 -0.014 0.000 0.931 309 E CB 0.502 30.198 29.700 -0.007 0.000 0.954 309 E HN 0.227 nan 8.360 nan 0.000 0.439 310 P HA 0.049 nan 4.420 nan 0.000 0.268 310 P C -0.196 177.093 177.300 -0.018 0.000 1.205 310 P CA 0.162 63.255 63.100 -0.013 0.000 0.771 310 P CB 0.560 32.265 31.700 0.007 0.000 0.858 311 L N 4.611 125.793 121.223 -0.068 0.000 2.375 311 L HA 0.350 4.622 4.340 -0.114 0.000 0.271 311 L C -1.538 175.361 176.870 0.048 0.000 1.107 311 L CA -2.195 52.594 54.840 -0.084 0.000 0.806 311 L CB 0.189 41.978 42.059 -0.450 0.000 1.146 311 L HN 0.283 nan 8.230 nan 0.000 0.447 312 P HA 0.089 nan 4.420 nan 0.000 0.267 312 P C -1.032 176.425 177.300 0.261 0.000 1.205 312 P CA -0.035 63.170 63.100 0.176 0.000 0.765 312 P CB 1.155 32.946 31.700 0.153 0.000 0.828 313 V N 3.562 123.607 119.914 0.219 0.000 2.525 313 V HA 0.176 4.227 4.120 -0.114 0.000 0.299 313 V C -0.043 176.186 176.094 0.225 0.000 1.034 313 V CA -0.129 62.314 62.300 0.239 0.000 0.863 313 V CB 1.787 33.770 31.823 0.267 0.000 0.999 313 V HN 0.418 nan 8.190 nan 0.000 0.423 314 D N 2.185 122.652 120.400 0.112 0.000 2.513 314 D HA 0.331 4.902 4.640 -0.114 0.000 0.222 314 D C 0.281 176.368 176.300 -0.354 0.000 1.210 314 D CA 0.438 54.472 54.000 0.057 0.000 0.825 314 D CB 0.897 41.717 40.800 0.032 0.000 1.037 314 D HN 0.682 nan 8.370 nan 0.000 0.506 315 S N -1.813 113.594 115.700 -0.488 0.000 2.633 315 S HA 0.153 4.554 4.470 -0.114 0.000 0.271 315 S C 0.279 174.748 174.600 -0.218 0.000 1.112 315 S CA -0.838 56.851 58.200 -0.851 0.000 0.828 315 S CB 1.069 63.988 63.200 -0.468 0.000 1.086 315 S HN -0.129 nan 8.310 nan 0.000 0.461 316 E N 0.847 121.036 120.200 -0.018 0.000 2.110 316 E HA -0.171 4.110 4.350 -0.114 0.000 0.193 316 E C 1.739 178.642 176.600 0.505 0.000 0.988 316 E CA 1.306 57.925 56.400 0.364 0.000 0.804 316 E CB -0.148 29.867 29.700 0.525 0.000 0.745 316 E HN 0.635 nan 8.360 nan 0.000 0.458 317 K N 0.917 121.491 120.400 0.290 0.000 2.103 317 K HA -0.208 4.043 4.320 -0.114 0.000 0.207 317 K C 1.473 178.198 176.600 0.209 0.000 1.048 317 K CA 1.671 58.127 56.287 0.280 0.000 0.930 317 K CB 0.080 32.512 32.500 -0.113 0.000 0.716 317 K HN -0.023 nan 8.250 nan 0.000 0.444 318 D N 0.917 121.350 120.400 0.055 0.000 2.133 318 D HA -0.187 4.384 4.640 -0.114 0.000 0.195 318 D C 1.833 178.117 176.300 -0.026 0.000 0.997 318 D CA 1.278 55.228 54.000 -0.085 0.000 0.840 318 D CB -0.138 40.627 40.800 -0.058 0.000 0.947 318 D HN 0.319 nan 8.370 nan 0.000 0.452 319 I N -0.259 120.425 120.570 0.189 0.000 2.179 319 I HA -0.269 3.833 4.170 -0.114 0.000 0.242 319 I C 2.121 178.300 176.117 0.103 0.000 1.088 319 I CA 0.868 62.278 61.300 0.182 0.000 1.357 319 I CB -0.334 37.725 38.000 0.099 0.000 1.051 319 I HN -0.076 nan 8.210 nan 0.000 0.409 320 F N 1.217 121.264 119.950 0.162 0.000 2.171 320 F HA -0.236 4.144 4.527 -0.244 0.000 0.300 320 F C 2.298 178.181 175.800 0.139 0.000 1.090 320 F CA 1.420 59.551 58.000 0.219 0.000 1.293 320 F CB -0.495 38.683 39.000 0.297 0.000 1.013 320 F HN 0.107 nan 8.300 nan 0.000 0.486 321 D N -0.712 119.811 120.400 0.206 0.000 2.097 321 D HA -0.207 4.364 4.640 -0.114 0.000 0.195 321 D C 2.122 178.408 176.300 -0.023 0.000 0.989 321 D CA 1.438 55.463 54.000 0.041 0.000 0.827 321 D CB -0.757 39.971 40.800 -0.119 0.000 0.966 321 D HN 0.218 nan 8.370 nan 0.000 0.456 322 Y N 1.041 121.278 120.300 -0.106 0.000 2.151 322 Y HA -0.140 4.338 4.550 -0.120 0.000 0.284 322 Y C 2.143 177.757 175.900 -0.477 0.000 1.166 322 Y CA 0.775 58.647 58.100 -0.379 0.000 1.163 322 Y CB -0.641 37.429 38.460 -0.650 0.000 0.974 322 Y HN 0.121 nan 8.280 nan 0.000 0.511 323 I N -1.830 118.661 120.570 -0.132 0.000 3.874 323 I HA 0.188 4.290 4.170 -0.114 0.000 0.331 323 I C -0.108 176.132 176.117 0.205 0.000 1.489 323 I CA -0.105 61.168 61.300 -0.045 0.000 1.187 323 I CB -0.742 37.176 38.000 -0.136 0.000 1.150 323 I HN 0.072 nan 8.210 nan 0.000 0.412 324 Q N 0.285 120.218 119.800 0.222 0.000 2.423 324 Q HA -0.206 4.066 4.340 -0.114 0.000 0.332 324 Q C -1.150 175.131 176.000 0.469 0.000 1.355 324 Q CA 0.714 56.693 55.803 0.293 0.000 0.947 324 Q CB -1.273 27.619 28.738 0.258 0.000 1.189 324 Q HN 0.713 nan 8.270 nan 0.000 0.418 325 W N 0.750 122.171 121.300 0.202 0.000 2.632 325 W HA 0.473 5.043 4.660 -0.150 0.000 0.328 325 W C 0.102 176.768 176.519 0.246 0.000 1.044 325 W CA -1.415 56.044 57.345 0.190 0.000 1.225 325 W CB 1.296 30.874 29.460 0.197 0.000 1.396 325 W HN -0.144 nan 8.180 nan 0.000 0.499 326 K N 2.768 123.268 120.400 0.166 0.000 2.401 326 K HA 0.023 4.275 4.320 -0.114 0.000 0.278 326 K C -0.588 175.991 176.600 -0.036 0.000 1.018 326 K CA -0.245 56.075 56.287 0.054 0.000 0.981 326 K CB -0.060 32.402 32.500 -0.064 0.000 0.933 326 K HN 0.388 nan 8.250 nan 0.000 0.477 327 Y N 2.919 123.064 120.300 -0.257 0.000 2.810 327 Y HA -0.051 4.539 4.550 0.067 0.000 0.332 327 Y C 0.119 175.623 175.900 -0.661 0.000 1.243 327 Y CA 0.287 57.947 58.100 -0.734 0.000 1.537 327 Y CB 0.440 38.613 38.460 -0.478 0.000 1.265 327 Y HN 0.488 nan 8.280 nan 0.000 0.572 328 R N 5.376 124.878 120.500 -1.664 0.000 2.295 328 R HA 0.232 4.504 4.340 -0.114 0.000 0.324 328 R C -0.880 174.781 176.300 -1.065 0.000 0.968 328 R CA -0.497 55.043 56.100 -0.934 0.000 0.837 328 R CB 0.557 30.615 30.300 -0.402 0.000 1.133 328 R HN 0.633 nan 8.270 nan 0.000 0.450 329 E N 5.082 124.924 120.200 -0.597 0.000 2.415 329 E HA 0.017 4.298 4.350 -0.114 0.000 0.262 329 E C -1.767 174.636 176.600 -0.329 0.000 1.038 329 E CA -1.720 54.472 56.400 -0.346 0.000 0.921 329 E CB 0.757 30.363 29.700 -0.157 0.000 0.950 329 E HN 0.493 nan 8.360 nan 0.000 0.438 330 P HA -0.229 nan 4.420 nan 0.000 0.216 330 P C 1.145 178.316 177.300 -0.214 0.000 1.150 330 P CA 2.057 65.030 63.100 -0.213 0.000 0.843 330 P CB 0.127 31.758 31.700 -0.114 0.000 0.787 331 K N -0.999 119.297 120.400 -0.174 0.000 2.281 331 K HA -0.123 4.128 4.320 -0.114 0.000 0.203 331 K C 0.483 176.987 176.600 -0.160 0.000 1.046 331 K CA 1.526 57.722 56.287 -0.152 0.000 0.938 331 K CB -0.558 31.867 32.500 -0.125 0.000 0.737 331 K HN 0.128 nan 8.250 nan 0.000 0.458 332 D N 1.107 121.385 120.400 -0.204 0.000 2.525 332 D HA 0.084 4.655 4.640 -0.114 0.000 0.229 332 D C 0.035 176.182 176.300 -0.255 0.000 1.202 332 D CA 0.009 53.891 54.000 -0.196 0.000 0.828 332 D CB 0.528 41.214 40.800 -0.189 0.000 1.008 332 D HN 0.238 nan 8.370 nan 0.000 0.493 333 R N 0.385 120.683 120.500 -0.336 0.000 2.694 333 R HA 0.094 4.366 4.340 -0.114 0.000 0.334 333 R C 1.637 177.818 176.300 -0.198 0.000 1.143 333 R CA -0.023 55.755 56.100 -0.535 0.000 1.073 333 R CB 0.321 30.034 30.300 -0.979 0.000 1.366 333 R HN -0.009 nan 8.270 nan 0.000 0.577 334 S N 0.328 115.977 115.700 -0.085 0.000 2.399 334 S HA -0.164 4.237 4.470 -0.114 0.000 0.231 334 S C 0.696 175.339 174.600 0.072 0.000 1.022 334 S CA 0.755 58.948 58.200 -0.012 0.000 0.983 334 S CB -0.130 63.058 63.200 -0.020 0.000 0.803 334 S HN 0.580 nan 8.310 nan 0.000 0.480 335 E N 0.000 120.281 120.200 0.135 0.000 2.725 335 E HA 0.000 4.281 4.350 -0.114 0.000 0.291 335 E CA 0.000 56.527 56.400 0.211 0.000 0.976 335 E CB 0.000 29.768 29.700 0.113 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440