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 3g31_1_B DATA FIRST_RESID 27 DATA SEQUENCE SAVQQKLAAL EKSSGGRLGV ALIDTADNTQ VXLYRGDERF PMCSTSKVMA DATA SEQUENCE AAAVLKQSET QKQLLNQPVE IKPADLVNYN PIAEKHVNGT MTLAELSAAA DATA SEQUENCE LQYSDNTAMN KLIAQLGGPG GVTAFARAIG DETFRLDRTE PTLNTAIPGD DATA SEQUENCE PRDTTTPRAM AQTLRQLTLG HALGETQRAQ LVTWLKGNTT GAASIRAGLP DATA SEQUENCE TSWTAGDKTG SGXDYGTTND IAVIWPXQGR APLVLVTYFT QPQQNAESRR DATA SEQUENCE DVLASAARII AEGL 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.618 174.600 0.030 0.000 1.055 27 S CA 0.000 58.219 58.200 0.031 0.000 1.107 27 S CB 0.000 63.218 63.200 0.030 0.000 0.593 28 A N 0.697 123.530 122.820 0.021 0.000 1.877 28 A HA 0.062 4.382 4.320 0.000 0.000 0.216 28 A C 2.194 179.784 177.584 0.011 0.000 1.186 28 A CA 2.130 54.175 52.037 0.014 0.000 0.620 28 A CB -1.277 17.728 19.000 0.009 0.000 0.822 28 A HN 1.559 nan 8.150 nan 0.000 0.443 29 V N -0.114 119.807 119.914 0.012 0.000 2.332 29 V HA -0.268 3.852 4.120 0.000 0.000 0.248 29 V C 2.479 178.578 176.094 0.009 0.000 1.055 29 V CA 2.639 64.942 62.300 0.004 0.000 1.038 29 V CB -0.634 31.194 31.823 0.008 0.000 0.651 29 V HN 0.611 nan 8.190 nan 0.000 0.450 30 Q N -0.325 119.505 119.800 0.049 0.000 2.096 30 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 30 Q C 2.238 178.288 176.000 0.083 0.000 0.982 30 Q CA 2.291 58.159 55.803 0.108 0.000 0.850 30 Q CB -0.494 28.319 28.738 0.125 0.000 0.901 30 Q HN 0.760 nan 8.270 nan 0.000 0.422 31 Q N 0.424 120.252 119.800 0.048 0.000 2.084 31 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 31 Q C 2.081 178.080 176.000 -0.001 0.000 0.978 31 Q CA 1.240 57.062 55.803 0.033 0.000 0.844 31 Q CB -0.035 28.716 28.738 0.022 0.000 0.898 31 Q HN 0.320 nan 8.270 nan 0.000 0.426 32 K N 0.299 120.684 120.400 -0.025 0.000 2.057 32 K HA -0.092 4.228 4.320 0.000 0.000 0.206 32 K C 2.071 178.605 176.600 -0.110 0.000 1.050 32 K CA 0.905 57.158 56.287 -0.055 0.000 0.935 32 K CB -0.033 32.435 32.500 -0.052 0.000 0.715 32 K HN 0.168 nan 8.250 nan 0.000 0.439 33 L N 0.376 121.495 121.223 -0.173 0.000 2.109 33 L HA -0.103 4.237 4.340 0.000 0.000 0.207 33 L C 2.574 179.176 176.870 -0.447 0.000 1.086 33 L CA 0.831 55.441 54.840 -0.383 0.000 0.760 33 L CB -0.513 41.194 42.059 -0.587 0.000 0.910 33 L HN 0.177 nan 8.230 nan 0.000 0.437 34 A N 0.258 122.953 122.820 -0.208 0.000 1.902 34 A HA -0.174 4.146 4.320 0.000 0.000 0.217 34 A C 2.546 180.137 177.584 0.011 0.000 1.181 34 A CA 1.738 53.794 52.037 0.032 0.000 0.623 34 A CB -0.699 18.417 19.000 0.194 0.000 0.818 34 A HN 0.382 nan 8.150 nan 0.000 0.443 35 A N -0.445 122.365 122.820 -0.017 0.000 1.902 35 A HA -0.043 4.277 4.320 0.000 0.000 0.217 35 A C 2.151 179.717 177.584 -0.031 0.000 1.181 35 A CA 1.782 53.812 52.037 -0.012 0.000 0.623 35 A CB -0.635 18.354 19.000 -0.017 0.000 0.818 35 A HN 0.772 nan 8.150 nan 0.000 0.443 36 L N 0.100 121.277 121.223 -0.077 0.000 2.017 36 L HA -0.150 4.190 4.340 0.000 0.000 0.208 36 L C 2.265 179.099 176.870 -0.061 0.000 1.073 36 L CA 2.788 57.572 54.840 -0.094 0.000 0.745 36 L CB -0.759 41.211 42.059 -0.149 0.000 0.894 36 L HN 0.596 nan 8.230 nan 0.000 0.432 37 E N -0.467 119.703 120.200 -0.050 0.000 2.058 37 E HA -0.344 4.006 4.350 0.000 0.000 0.194 37 E C 2.202 178.871 176.600 0.114 0.000 0.997 37 E CA 1.569 58.017 56.400 0.079 0.000 0.801 37 E CB -0.090 29.703 29.700 0.154 0.000 0.746 37 E HN 0.387 nan 8.360 nan 0.000 0.450 38 K N 0.426 120.874 120.400 0.080 0.000 2.044 38 K HA -0.110 4.210 4.320 0.000 0.000 0.210 38 K C 2.155 178.794 176.600 0.064 0.000 1.049 38 K CA 1.996 58.329 56.287 0.076 0.000 0.927 38 K CB -0.501 32.032 32.500 0.056 0.000 0.713 38 K HN -0.030 nan 8.250 nan 0.000 0.443 39 S N -0.198 115.524 115.700 0.038 0.000 2.399 39 S HA -0.122 4.348 4.470 0.000 0.000 0.231 39 S C 1.849 176.480 174.600 0.051 0.000 1.022 39 S CA 1.333 59.550 58.200 0.028 0.000 0.983 39 S CB -0.411 62.787 63.200 -0.002 0.000 0.803 39 S HN 0.651 nan 8.310 nan 0.000 0.480 40 S N 0.357 116.102 115.700 0.075 0.000 2.436 40 S HA 0.192 4.662 4.470 0.000 0.000 0.228 40 S C 1.750 176.498 174.600 0.247 0.000 1.014 40 S CA 1.099 59.381 58.200 0.137 0.000 0.950 40 S CB -0.483 62.788 63.200 0.118 0.000 0.784 40 S HN 0.779 nan 8.310 nan 0.000 0.504 41 G N 0.328 109.247 108.800 0.197 0.000 2.184 41 G HA2 -0.116 3.844 3.960 0.000 0.000 0.264 41 G HA3 -0.116 3.844 3.960 0.000 0.000 0.264 41 G C 0.450 175.442 174.900 0.154 0.000 0.975 41 G CA 0.290 45.483 45.100 0.156 0.000 0.642 41 G HN 1.145 nan 8.290 nan 0.000 0.536 42 G N -1.075 107.877 108.800 0.254 0.000 2.990 42 G HA2 0.687 4.647 3.960 0.000 0.000 0.208 42 G HA3 0.687 4.647 3.960 0.000 0.000 0.208 42 G C -0.366 174.616 174.900 0.136 0.000 1.334 42 G CA -0.287 44.825 45.100 0.019 0.000 1.024 42 G HN 0.566 nan 8.290 nan 0.000 0.574 43 R N -0.464 120.037 120.500 0.001 0.000 2.409 43 R HA 0.526 4.866 4.340 0.000 0.000 0.313 43 R C -1.648 174.957 176.300 0.509 0.000 0.953 43 R CA -0.619 55.615 56.100 0.223 0.000 0.849 43 R CB 1.202 31.547 30.300 0.074 0.000 1.171 43 R HN 0.341 nan 8.270 nan 0.000 0.458 44 L N 3.567 125.155 121.223 0.609 0.000 2.307 44 L HA 0.713 5.054 4.340 0.000 0.000 0.284 44 L C -0.661 176.513 176.870 0.507 0.000 1.023 44 L CA -0.048 55.132 54.840 0.566 0.000 0.810 44 L CB 1.955 44.221 42.059 0.345 0.000 1.231 44 L HN 0.707 nan 8.230 nan 0.000 0.423 45 G N 4.540 113.380 108.800 0.068 0.000 2.544 45 G HA2 0.630 4.590 3.960 0.000 0.000 0.313 45 G HA3 0.630 4.590 3.960 0.000 0.000 0.313 45 G C -1.803 173.017 174.900 -0.133 0.000 1.316 45 G CA -0.418 44.611 45.100 -0.118 0.000 0.944 45 G HN 0.528 nan 8.290 nan 0.000 0.489 46 V N 0.968 120.894 119.914 0.020 0.000 2.638 46 V HA 0.825 4.946 4.120 0.000 0.000 0.306 46 V C -0.074 176.005 176.094 -0.025 0.000 1.052 46 V CA -0.774 61.504 62.300 -0.038 0.000 0.885 46 V CB 1.638 33.461 31.823 -0.000 0.000 0.999 46 V HN 1.199 nan 8.190 nan 0.000 0.424 47 A N 4.762 127.528 122.820 -0.090 0.000 2.375 47 A HA 0.865 5.185 4.320 0.000 0.000 0.295 47 A C -1.409 176.133 177.584 -0.070 0.000 1.066 47 A CA -0.460 51.541 52.037 -0.060 0.000 0.722 47 A CB 1.448 20.410 19.000 -0.064 0.000 1.206 47 A HN 0.924 nan 8.150 nan 0.000 0.435 48 L N 3.314 124.511 121.223 -0.043 0.000 2.317 48 L HA 0.798 5.138 4.340 0.000 0.000 0.281 48 L C -1.076 175.766 176.870 -0.046 0.000 1.024 48 L CA -0.325 54.486 54.840 -0.047 0.000 0.810 48 L CB 1.087 43.128 42.059 -0.029 0.000 1.240 48 L HN 0.580 nan 8.230 nan 0.000 0.427 49 I N 4.255 124.788 120.570 -0.062 0.000 2.389 49 I HA 0.308 4.478 4.170 0.000 0.000 0.288 49 I C -0.922 175.149 176.117 -0.077 0.000 0.999 49 I CA -0.567 60.697 61.300 -0.061 0.000 1.129 49 I CB 1.640 39.601 38.000 -0.065 0.000 1.288 49 I HN 0.546 nan 8.210 nan 0.000 0.444 50 D N 4.600 124.962 120.400 -0.064 0.000 2.396 50 D HA 0.085 4.725 4.640 0.000 0.000 0.225 50 D C 1.254 177.508 176.300 -0.076 0.000 1.121 50 D CA -0.273 53.681 54.000 -0.076 0.000 0.853 50 D CB 1.410 42.178 40.800 -0.054 0.000 1.043 50 D HN 0.671 nan 8.370 nan 0.000 0.500 51 T N 0.997 115.491 114.554 -0.099 0.000 3.072 51 T HA 0.021 4.372 4.350 0.000 0.000 0.266 51 T C 1.744 176.405 174.700 -0.064 0.000 1.127 51 T CA 0.708 62.758 62.100 -0.082 0.000 1.107 51 T CB 0.019 68.827 68.868 -0.099 0.000 0.910 51 T HN 0.271 nan 8.240 nan 0.000 0.513 52 A N 2.712 125.491 122.820 -0.069 0.000 1.933 52 A HA -0.028 4.293 4.320 0.000 0.000 0.218 52 A C 1.860 179.422 177.584 -0.036 0.000 1.175 52 A CA 1.695 53.700 52.037 -0.052 0.000 0.628 52 A CB -0.337 18.628 19.000 -0.058 0.000 0.814 52 A HN 0.781 nan 8.150 nan 0.000 0.444 53 D N -4.843 115.536 120.400 -0.034 0.000 2.523 53 D HA 0.059 4.699 4.640 0.000 0.000 0.269 53 D C 0.004 176.290 176.300 -0.022 0.000 1.374 53 D CA 0.058 54.044 54.000 -0.024 0.000 0.820 53 D CB -0.901 39.887 40.800 -0.020 0.000 1.211 53 D HN 0.119 nan 8.370 nan 0.000 0.502 54 N N 0.634 119.317 118.700 -0.028 0.000 2.714 54 N HA -0.153 4.587 4.740 0.000 0.000 0.250 54 N C -0.242 175.255 175.510 -0.021 0.000 1.117 54 N CA 1.527 54.562 53.050 -0.026 0.000 0.719 54 N CB -2.126 36.350 38.487 -0.019 0.000 1.081 54 N HN 0.724 nan 8.380 nan 0.000 0.557 55 T N -2.537 112.004 114.554 -0.022 0.000 2.849 55 T HA 0.545 4.895 4.350 0.000 0.000 0.284 55 T C 0.267 174.957 174.700 -0.017 0.000 1.004 55 T CA -0.342 61.749 62.100 -0.015 0.000 1.021 55 T CB 2.068 70.929 68.868 -0.012 0.000 1.013 55 T HN 0.175 nan 8.240 nan 0.000 0.527 56 Q N 0.047 119.841 119.800 -0.010 0.000 2.421 56 Q HA 0.707 5.047 4.340 0.000 0.000 0.280 56 Q C -1.250 174.751 176.000 0.003 0.000 1.085 56 Q CA -1.025 54.773 55.803 -0.008 0.000 0.807 56 Q CB 2.815 31.550 28.738 -0.006 0.000 1.405 56 Q HN 0.581 nan 8.270 nan 0.000 0.419 60 Y N 3.404 123.716 120.300 0.020 0.000 2.322 60 Y HA 0.501 5.051 4.550 0.000 0.000 0.324 60 Y C 0.360 176.313 175.900 0.089 0.000 1.027 60 Y CA -0.621 57.507 58.100 0.046 0.000 1.179 60 Y CB 1.281 39.763 38.460 0.037 0.000 1.136 60 Y HN 0.597 nan 8.280 nan 0.000 0.449 61 R N 2.887 123.279 120.500 -0.180 0.000 3.516 61 R HA -0.226 4.114 4.340 0.000 0.000 0.271 61 R C 1.160 177.557 176.300 0.163 0.000 1.098 61 R CA 0.738 56.852 56.100 0.022 0.000 0.732 61 R CB -1.663 28.760 30.300 0.204 0.000 1.152 61 R HN 0.997 nan 8.270 nan 0.000 0.455 62 G N 0.297 109.150 108.800 0.087 0.000 2.470 62 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 62 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 62 G C 0.830 175.796 174.900 0.109 0.000 1.121 62 G CA 0.960 46.113 45.100 0.089 0.000 0.766 62 G HN 0.389 nan 8.290 nan 0.000 0.553 63 D N 0.019 120.478 120.400 0.097 0.000 2.431 63 D HA 0.104 4.744 4.640 0.000 0.000 0.213 63 D C 0.404 176.759 176.300 0.091 0.000 1.130 63 D CA -0.039 54.011 54.000 0.084 0.000 0.834 63 D CB 0.643 41.467 40.800 0.041 0.000 0.985 63 D HN 0.420 nan 8.370 nan 0.000 0.504 64 E N 1.184 121.468 120.200 0.141 0.000 2.343 64 E HA 0.264 4.615 4.350 0.000 0.000 0.269 64 E C 0.274 176.945 176.600 0.118 0.000 1.047 64 E CA -0.267 56.168 56.400 0.058 0.000 0.874 64 E CB 1.593 31.271 29.700 -0.038 0.000 1.033 64 E HN -0.109 nan 8.360 nan 0.000 0.409 65 R N 1.591 122.061 120.500 -0.050 0.000 2.441 65 R HA 0.382 4.722 4.340 0.000 0.000 0.284 65 R C -0.762 175.423 176.300 -0.192 0.000 1.070 65 R CA -0.009 56.088 56.100 -0.004 0.000 1.047 65 R CB 0.510 30.777 30.300 -0.055 0.000 1.016 65 R HN 0.331 nan 8.270 nan 0.000 0.477 66 F N 1.855 121.790 119.950 -0.025 0.000 2.588 66 F HA 0.355 4.882 4.527 0.000 0.000 0.310 66 F C -2.069 173.591 175.800 -0.233 0.000 1.082 66 F CA -2.860 55.072 58.000 -0.115 0.000 0.929 66 F CB 1.930 40.876 39.000 -0.091 0.000 1.254 66 F HN 0.320 nan 8.300 nan 0.000 0.455 67 P HA 0.217 nan 4.420 nan 0.000 0.271 67 P C 0.388 177.536 177.300 -0.254 0.000 1.226 67 P CA 0.054 63.074 63.100 -0.133 0.000 0.765 67 P CB 0.608 32.250 31.700 -0.097 0.000 0.835 68 M N 1.247 120.705 119.600 -0.236 0.000 2.254 68 M HA -0.103 4.377 4.480 0.000 0.000 0.265 68 M C 0.976 177.194 176.300 -0.137 0.000 1.066 68 M CA 0.971 56.120 55.300 -0.251 0.000 1.123 68 M CB -0.615 31.943 32.600 -0.071 0.000 1.388 68 M HN 0.429 nan 8.290 nan 0.000 0.425 69 C N -1.038 118.212 119.300 -0.083 0.000 0.168 69 C HA -0.281 4.179 4.460 0.000 0.000 0.017 69 C C 2.163 177.159 174.990 0.008 0.000 0.171 69 C CA 0.652 59.650 59.018 -0.032 0.000 0.499 69 C CB -1.820 25.901 27.740 -0.033 0.000 3.212 69 C HN 0.550 nan 8.230 nan 0.000 1.118 70 S N 0.947 116.657 115.700 0.017 0.000 2.500 70 S HA -0.120 4.350 4.470 0.000 0.000 0.239 70 S C 1.707 176.354 174.600 0.079 0.000 0.989 70 S CA 1.736 59.961 58.200 0.042 0.000 0.951 70 S CB -0.511 62.702 63.200 0.021 0.000 0.759 70 S HN 0.992 nan 8.310 nan 0.000 0.523 71 T N 0.444 115.058 114.554 0.100 0.000 2.977 71 T HA -0.094 4.256 4.350 0.000 0.000 0.271 71 T C 1.843 176.662 174.700 0.197 0.000 1.105 71 T CA 1.321 63.520 62.100 0.164 0.000 1.116 71 T CB -0.557 68.467 68.868 0.260 0.000 0.878 71 T HN 0.473 nan 8.240 nan 0.000 0.509 72 S N 1.337 117.150 115.700 0.190 0.000 2.474 72 S HA 0.001 4.471 4.470 0.000 0.000 0.235 72 S C 1.884 176.613 174.600 0.216 0.000 0.997 72 S CA 0.399 58.764 58.200 0.275 0.000 0.949 72 S CB -0.470 62.862 63.200 0.220 0.000 0.766 72 S HN 0.606 nan 8.310 nan 0.000 0.517 73 K N 0.848 121.333 120.400 0.141 0.000 2.211 73 K HA -0.004 4.316 4.320 0.000 0.000 0.204 73 K C 1.897 178.551 176.600 0.091 0.000 1.047 73 K CA 1.230 57.575 56.287 0.097 0.000 0.935 73 K CB -0.461 32.078 32.500 0.065 0.000 0.728 73 K HN 0.284 nan 8.250 nan 0.000 0.452 74 V N 1.115 121.100 119.914 0.118 0.000 2.295 74 V HA -0.268 3.852 4.120 0.000 0.000 0.246 74 V C 2.249 178.406 176.094 0.104 0.000 1.049 74 V CA 1.691 64.060 62.300 0.115 0.000 1.024 74 V CB -0.304 31.596 31.823 0.127 0.000 0.648 74 V HN 0.331 nan 8.190 nan 0.000 0.447 75 M N 0.433 120.094 119.600 0.102 0.000 2.132 75 M HA -0.047 4.433 4.480 0.000 0.000 0.263 75 M C 2.068 178.394 176.300 0.043 0.000 1.065 75 M CA 2.068 57.393 55.300 0.043 0.000 1.122 75 M CB -0.674 31.783 32.600 -0.237 0.000 1.365 75 M HN 0.272 nan 8.290 nan 0.000 0.411 76 A N -0.267 122.592 122.820 0.065 0.000 1.865 76 A HA -0.039 4.281 4.320 0.000 0.000 0.217 76 A C 2.358 179.914 177.584 -0.046 0.000 1.191 76 A CA 2.231 54.280 52.037 0.021 0.000 0.623 76 A CB -1.510 17.522 19.000 0.054 0.000 0.826 76 A HN 0.613 nan 8.150 nan 0.000 0.444 77 A N -0.322 122.488 122.820 -0.016 0.000 1.933 77 A HA 0.174 4.494 4.320 0.000 0.000 0.218 77 A C 2.496 180.075 177.584 -0.008 0.000 1.175 77 A CA 2.088 54.118 52.037 -0.012 0.000 0.628 77 A CB -0.997 18.006 19.000 0.004 0.000 0.814 77 A HN 1.099 nan 8.150 nan 0.000 0.444 78 A N -0.126 122.673 122.820 -0.035 0.000 1.933 78 A HA 0.159 4.479 4.320 0.000 0.000 0.218 78 A C 2.477 179.684 177.584 -0.628 0.000 1.175 78 A CA 2.016 53.982 52.037 -0.119 0.000 0.628 78 A CB -0.937 18.125 19.000 0.103 0.000 0.814 78 A HN 1.042 nan 8.150 nan 0.000 0.444 79 A N -0.617 121.669 122.820 -0.891 0.000 1.933 79 A HA 0.012 4.332 4.320 0.000 0.000 0.218 79 A C 2.202 179.465 177.584 -0.536 0.000 1.175 79 A CA 1.779 53.090 52.037 -1.211 0.000 0.628 79 A CB -0.799 17.835 19.000 -0.610 0.000 0.814 79 A HN 0.386 nan 8.150 nan 0.000 0.444 80 V N -0.023 119.728 119.914 -0.272 0.000 2.453 80 V HA -0.205 3.915 4.120 0.000 0.000 0.247 80 V C 2.520 178.566 176.094 -0.081 0.000 1.048 80 V CA 1.622 63.848 62.300 -0.123 0.000 1.049 80 V CB -0.718 31.075 31.823 -0.051 0.000 0.672 80 V HN 0.555 nan 8.190 nan 0.000 0.457 81 L N 0.044 121.228 121.223 -0.066 0.000 2.012 81 L HA -0.237 4.103 4.340 0.000 0.000 0.210 81 L C 2.665 179.499 176.870 -0.059 0.000 1.073 81 L CA 1.896 56.726 54.840 -0.016 0.000 0.748 81 L CB -0.566 41.508 42.059 0.025 0.000 0.891 81 L HN 0.305 nan 8.230 nan 0.000 0.431 82 K N 0.333 120.644 120.400 -0.149 0.000 2.063 82 K HA -0.218 4.102 4.320 0.000 0.000 0.208 82 K C 2.057 178.634 176.600 -0.038 0.000 1.048 82 K CA 1.644 57.887 56.287 -0.074 0.000 0.928 82 K CB -0.261 32.181 32.500 -0.097 0.000 0.713 82 K HN 0.296 nan 8.250 nan 0.000 0.442 83 Q N -0.132 119.624 119.800 -0.073 0.000 2.135 83 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 83 Q C 1.963 177.957 176.000 -0.010 0.000 0.981 83 Q CA 1.861 57.646 55.803 -0.030 0.000 0.856 83 Q CB -0.226 28.489 28.738 -0.038 0.000 0.902 83 Q HN 0.571 nan 8.270 nan 0.000 0.425 84 S N 0.256 115.950 115.700 -0.011 0.000 2.507 84 S HA -0.129 4.341 4.470 0.000 0.000 0.235 84 S C 1.423 176.025 174.600 0.004 0.000 0.988 84 S CA 0.773 58.975 58.200 0.003 0.000 0.944 84 S CB -0.101 63.107 63.200 0.013 0.000 0.762 84 S HN 0.324 nan 8.310 nan 0.000 0.526 85 E N 1.031 121.234 120.200 0.006 0.000 2.153 85 E HA -0.099 4.251 4.350 0.000 0.000 0.194 85 E C 2.050 178.658 176.600 0.014 0.000 0.988 85 E CA 1.632 58.040 56.400 0.012 0.000 0.811 85 E CB -0.150 29.564 29.700 0.024 0.000 0.746 85 E HN 0.950 nan 8.360 nan 0.000 0.466 86 T N -3.033 111.529 114.554 0.014 0.000 2.955 86 T HA 0.082 4.432 4.350 0.000 0.000 0.251 86 T C 0.915 175.621 174.700 0.011 0.000 1.002 86 T CA -0.313 61.796 62.100 0.014 0.000 0.970 86 T CB 0.278 69.157 68.868 0.018 0.000 1.091 86 T HN -0.120 nan 8.240 nan 0.000 0.495 87 Q N 1.373 121.178 119.800 0.009 0.000 2.571 87 Q HA 0.363 4.704 4.340 0.000 0.000 0.222 87 Q C 0.517 176.521 176.000 0.007 0.000 1.167 87 Q CA -0.329 55.478 55.803 0.007 0.000 0.966 87 Q CB 1.031 29.773 28.738 0.006 0.000 1.274 87 Q HN 0.399 nan 8.270 nan 0.000 0.552 88 K N 0.587 120.991 120.400 0.007 0.000 2.280 88 K HA -0.128 4.192 4.320 0.000 0.000 0.202 88 K C 1.035 177.639 176.600 0.006 0.000 1.047 88 K CA 0.897 57.187 56.287 0.005 0.000 0.942 88 K CB 0.378 32.880 32.500 0.004 0.000 0.739 88 K HN 0.337 nan 8.250 nan 0.000 0.457 89 Q N 0.183 119.987 119.800 0.007 0.000 2.220 89 Q HA 0.077 4.417 4.340 0.000 0.000 0.205 89 Q C 1.490 177.497 176.000 0.012 0.000 0.865 89 Q CA 0.053 55.861 55.803 0.009 0.000 0.960 89 Q CB 0.307 29.049 28.738 0.007 0.000 1.097 89 Q HN 0.160 nan 8.270 nan 0.000 0.493 90 L N 0.339 121.570 121.223 0.013 0.000 2.042 90 L HA -0.129 4.211 4.340 0.000 0.000 0.210 90 L C 1.643 178.526 176.870 0.022 0.000 1.076 90 L CA 1.717 56.565 54.840 0.013 0.000 0.749 90 L CB -0.432 41.633 42.059 0.011 0.000 0.893 90 L HN 0.218 nan 8.230 nan 0.000 0.432 91 L N -0.332 120.912 121.223 0.035 0.000 2.362 91 L HA -0.128 4.212 4.340 0.000 0.000 0.219 91 L C 1.580 178.476 176.870 0.044 0.000 1.134 91 L CA 0.520 55.396 54.840 0.059 0.000 0.807 91 L CB -0.691 41.427 42.059 0.098 0.000 0.927 91 L HN 0.385 nan 8.230 nan 0.000 0.447 92 N N -0.106 118.611 118.700 0.027 0.000 2.412 92 N HA -0.067 4.673 4.740 0.000 0.000 0.184 92 N C 0.722 176.235 175.510 0.005 0.000 1.101 92 N CA 0.191 53.250 53.050 0.016 0.000 0.881 92 N CB 0.010 38.505 38.487 0.012 0.000 0.969 92 N HN 0.398 nan 8.380 nan 0.000 0.459 93 Q N 2.666 122.469 119.800 0.005 0.000 2.286 93 Q HA 0.125 4.465 4.340 0.000 0.000 0.267 93 Q C -2.415 173.578 176.000 -0.011 0.000 1.028 93 Q CA -1.449 54.352 55.803 -0.002 0.000 0.901 93 Q CB 0.920 29.658 28.738 -0.000 0.000 1.183 93 Q HN 0.054 nan 8.270 nan 0.000 0.392 94 P HA 0.065 nan 4.420 nan 0.000 0.279 94 P C -1.190 176.097 177.300 -0.021 0.000 1.239 94 P CA -0.175 62.911 63.100 -0.024 0.000 0.789 94 P CB 1.125 32.813 31.700 -0.020 0.000 0.933 95 V N 3.225 123.122 119.914 -0.028 0.000 2.531 95 V HA 0.224 4.344 4.120 0.000 0.000 0.301 95 V C 0.453 176.535 176.094 -0.020 0.000 1.034 95 V CA -0.735 61.552 62.300 -0.022 0.000 0.865 95 V CB 1.525 33.334 31.823 -0.025 0.000 0.995 95 V HN 0.492 nan 8.190 nan 0.000 0.424 96 E N 4.354 124.548 120.200 -0.010 0.000 2.384 96 E HA 0.242 4.592 4.350 0.000 0.000 0.266 96 E C -0.850 175.750 176.600 -0.000 0.000 1.012 96 E CA -0.193 56.204 56.400 -0.004 0.000 0.901 96 E CB 0.829 30.529 29.700 -0.000 0.000 0.967 96 E HN 0.360 nan 8.360 nan 0.000 0.435 97 I N 4.012 124.587 120.570 0.008 0.000 2.355 97 I HA 0.211 4.381 4.170 0.000 0.000 0.288 97 I C 0.157 176.282 176.117 0.012 0.000 0.999 97 I CA -0.534 60.773 61.300 0.013 0.000 1.163 97 I CB 0.853 38.871 38.000 0.030 0.000 1.316 97 I HN 0.326 nan 8.210 nan 0.000 0.454 98 K N 6.936 127.340 120.400 0.008 0.000 2.118 98 K HA 0.447 4.767 4.320 0.000 0.000 0.254 98 K C -1.798 174.804 176.600 0.003 0.000 0.961 98 K CA -1.520 54.770 56.287 0.005 0.000 0.876 98 K CB 1.118 33.621 32.500 0.004 0.000 1.077 98 K HN 0.113 nan 8.250 nan 0.000 0.440 99 P HA -0.227 nan 4.420 nan 0.000 0.216 99 P C 0.956 178.255 177.300 -0.001 0.000 1.150 99 P CA 1.370 64.468 63.100 -0.003 0.000 0.843 99 P CB 0.074 31.771 31.700 -0.005 0.000 0.787 100 A N -0.247 122.574 122.820 0.001 0.000 2.070 100 A HA -0.196 4.124 4.320 0.000 0.000 0.220 100 A C 1.810 179.397 177.584 0.005 0.000 1.159 100 A CA 1.774 53.813 52.037 0.003 0.000 0.656 100 A CB -1.191 17.811 19.000 0.003 0.000 0.800 100 A HN 0.107 nan 8.150 nan 0.000 0.453 101 D N -0.098 120.306 120.400 0.005 0.000 2.224 101 D HA 0.016 4.656 4.640 0.000 0.000 0.205 101 D C 0.643 176.948 176.300 0.009 0.000 0.965 101 D CA 0.329 54.333 54.000 0.008 0.000 0.852 101 D CB -0.286 40.519 40.800 0.007 0.000 0.947 101 D HN 0.417 nan 8.370 nan 0.000 0.494 102 L N 1.595 122.822 121.223 0.005 0.000 2.499 102 L HA 0.047 4.387 4.340 0.000 0.000 0.273 102 L C 1.138 178.016 176.870 0.013 0.000 1.195 102 L CA -0.403 54.439 54.840 0.005 0.000 0.882 102 L CB 0.635 42.691 42.059 -0.005 0.000 1.133 102 L HN -0.126 nan 8.230 nan 0.000 0.483 103 V N 0.645 120.573 119.914 0.022 0.000 6.154 103 V HA 0.354 4.474 4.120 0.000 0.000 0.274 103 V C 0.931 177.053 176.094 0.046 0.000 1.592 103 V CA -0.011 62.309 62.300 0.034 0.000 0.638 103 V CB 0.616 32.464 31.823 0.042 0.000 1.458 103 V HN 0.833 nan 8.190 nan 0.000 0.391 104 N N -1.078 117.667 118.700 0.075 0.000 2.280 104 N HA 0.119 4.859 4.740 0.000 0.000 0.192 104 N C -0.433 175.188 175.510 0.186 0.000 1.109 104 N CA 0.285 53.394 53.050 0.098 0.000 0.855 104 N CB 0.265 38.804 38.487 0.086 0.000 0.974 104 N HN 0.875 nan 8.380 nan 0.000 0.482 105 Y N 0.719 121.028 120.300 0.015 0.000 2.283 105 Y HA 0.290 4.840 4.550 0.000 0.000 0.329 105 Y C -1.618 174.294 175.900 0.021 0.000 1.181 105 Y CA -0.843 57.269 58.100 0.020 0.000 1.283 105 Y CB 0.459 38.935 38.460 0.027 0.000 1.186 105 Y HN -0.013 nan 8.280 nan 0.000 0.436 106 N N 7.409 125.952 118.700 -0.263 0.000 2.672 106 N HA 0.168 4.908 4.740 0.000 0.000 0.295 106 N C -2.592 172.774 175.510 -0.240 0.000 1.924 106 N CA -1.130 51.820 53.050 -0.166 0.000 0.851 106 N CB 1.196 39.637 38.487 -0.076 0.000 1.281 106 N HN 0.445 nan 8.380 nan 0.000 0.494 107 P HA -0.025 nan 4.420 nan 0.000 0.220 107 P C 1.256 178.429 177.300 -0.212 0.000 1.148 107 P CA 0.728 63.651 63.100 -0.295 0.000 0.803 107 P CB 0.664 32.195 31.700 -0.282 0.000 0.782 108 I N -0.234 120.227 120.570 -0.182 0.000 2.729 108 I HA 0.064 4.234 4.170 0.000 0.000 0.256 108 I C 2.525 178.623 176.117 -0.032 0.000 1.115 108 I CA 0.793 62.003 61.300 -0.150 0.000 1.446 108 I CB -1.996 35.892 38.000 -0.187 0.000 1.176 108 I HN -0.119 nan 8.210 nan 0.000 0.446 109 A N 0.755 123.563 122.820 -0.021 0.000 1.972 109 A HA -0.188 4.132 4.320 0.000 0.000 0.219 109 A C 2.162 179.740 177.584 -0.010 0.000 1.169 109 A CA 1.389 53.442 52.037 0.027 0.000 0.635 109 A CB -0.660 18.343 19.000 0.005 0.000 0.810 109 A HN 0.459 nan 8.150 nan 0.000 0.446 110 E N -0.111 120.047 120.200 -0.070 0.000 2.209 110 E HA -0.199 4.151 4.350 0.000 0.000 0.196 110 E C 1.770 178.286 176.600 -0.139 0.000 0.993 110 E CA 1.324 57.669 56.400 -0.092 0.000 0.819 110 E CB -0.111 29.526 29.700 -0.104 0.000 0.745 110 E HN 0.635 nan 8.360 nan 0.000 0.477 111 K N -0.245 120.016 120.400 -0.231 0.000 2.288 111 K HA -0.064 4.256 4.320 0.000 0.000 0.201 111 K C 1.136 177.401 176.600 -0.558 0.000 1.048 111 K CA 0.797 56.827 56.287 -0.428 0.000 0.956 111 K CB 0.141 32.281 32.500 -0.600 0.000 0.746 111 K HN 0.253 nan 8.250 nan 0.000 0.461 112 H N -0.563 118.474 119.070 -0.055 0.000 2.674 112 H HA 0.161 4.717 4.556 0.000 0.000 0.274 112 H C -0.100 175.207 175.328 -0.035 0.000 1.121 112 H CA -0.352 55.670 56.048 -0.044 0.000 1.132 112 H CB 0.277 30.011 29.762 -0.046 0.000 1.606 112 H HN -0.150 nan 8.280 nan 0.000 0.558 113 V N 3.023 122.951 119.914 0.023 0.000 2.814 113 V HA -0.179 3.941 4.120 0.000 0.000 0.307 113 V C 0.970 177.071 176.094 0.012 0.000 1.089 113 V CA 0.576 62.882 62.300 0.011 0.000 1.212 113 V CB 0.076 31.890 31.823 -0.014 0.000 0.912 113 V HN 0.676 nan 8.190 nan 0.000 0.497 114 N N 2.385 121.093 118.700 0.012 0.000 2.708 114 N HA -0.168 4.572 4.740 0.000 0.000 0.251 114 N C 0.215 175.737 175.510 0.020 0.000 1.123 114 N CA 1.277 54.333 53.050 0.011 0.000 0.739 114 N CB -0.939 37.550 38.487 0.003 0.000 1.113 114 N HN 0.987 nan 8.380 nan 0.000 0.561 115 G N -1.393 107.429 108.800 0.036 0.000 3.183 115 G HA2 0.755 4.715 3.960 0.000 0.000 0.247 115 G HA3 0.755 4.715 3.960 0.000 0.000 0.247 115 G C -0.596 174.323 174.900 0.031 0.000 1.211 115 G CA 0.384 45.512 45.100 0.045 0.000 0.835 115 G HN 0.318 nan 8.290 nan 0.000 0.604 116 T N -2.476 112.086 114.554 0.014 0.000 2.906 116 T HA 0.756 5.107 4.350 0.000 0.000 0.295 116 T C -0.566 174.065 174.700 -0.115 0.000 1.075 116 T CA -0.666 61.416 62.100 -0.031 0.000 1.005 116 T CB 1.971 70.822 68.868 -0.029 0.000 1.136 116 T HN 0.463 nan 8.240 nan 0.000 0.498 117 M N 2.020 121.541 119.600 -0.131 0.000 2.518 117 M HA 0.477 4.957 4.480 0.000 0.000 0.300 117 M C 0.252 176.485 176.300 -0.112 0.000 1.175 117 M CA -0.895 54.285 55.300 -0.200 0.000 0.890 117 M CB 2.822 35.286 32.600 -0.228 0.000 1.710 117 M HN 0.981 nan 8.290 nan 0.000 0.453 118 T N -1.116 113.378 114.554 -0.100 0.000 2.828 118 T HA 0.379 4.729 4.350 0.000 0.000 0.290 118 T C 1.043 175.718 174.700 -0.042 0.000 1.019 118 T CA -0.713 61.357 62.100 -0.050 0.000 1.031 118 T CB 0.733 69.587 68.868 -0.024 0.000 1.001 118 T HN 0.650 nan 8.240 nan 0.000 0.531 119 L N 1.084 122.297 121.223 -0.017 0.000 2.131 119 L HA -0.049 4.291 4.340 0.000 0.000 0.210 119 L C 3.119 179.987 176.870 -0.004 0.000 1.092 119 L CA 1.503 56.334 54.840 -0.014 0.000 0.759 119 L CB -0.978 41.083 42.059 0.004 0.000 0.903 119 L HN 0.967 nan 8.230 nan 0.000 0.435 120 A N 0.063 122.917 122.820 0.057 0.000 1.877 120 A HA -0.233 4.087 4.320 0.000 0.000 0.216 120 A C 2.170 179.762 177.584 0.015 0.000 1.186 120 A CA 1.760 53.889 52.037 0.154 0.000 0.620 120 A CB -0.433 18.699 19.000 0.221 0.000 0.822 120 A HN 0.446 nan 8.150 nan 0.000 0.443 121 E N -0.204 119.983 120.200 -0.022 0.000 2.077 121 E HA -0.151 4.200 4.350 0.000 0.000 0.193 121 E C 1.965 178.482 176.600 -0.138 0.000 0.989 121 E CA 1.187 57.540 56.400 -0.078 0.000 0.800 121 E CB -0.317 29.316 29.700 -0.112 0.000 0.746 121 E HN 0.616 nan 8.360 nan 0.000 0.452 122 L N 0.732 121.878 121.223 -0.130 0.000 2.046 122 L HA -0.197 4.143 4.340 0.000 0.000 0.208 122 L C 2.516 179.265 176.870 -0.203 0.000 1.077 122 L CA 0.935 55.697 54.840 -0.130 0.000 0.747 122 L CB -0.285 41.720 42.059 -0.090 0.000 0.896 122 L HN 0.058 nan 8.230 nan 0.000 0.432 123 S N -0.141 115.369 115.700 -0.317 0.000 2.368 123 S HA -0.149 4.321 4.470 0.000 0.000 0.224 123 S C 2.210 176.319 174.600 -0.818 0.000 1.029 123 S CA 1.153 59.011 58.200 -0.569 0.000 0.988 123 S CB -0.327 62.398 63.200 -0.791 0.000 0.838 123 S HN 0.497 nan 8.310 nan 0.000 0.462 124 A N 1.658 123.949 122.820 -0.882 0.000 1.902 124 A HA 0.123 4.443 4.320 0.000 0.000 0.217 124 A C 2.359 179.837 177.584 -0.176 0.000 1.181 124 A CA 1.682 53.312 52.037 -0.677 0.000 0.623 124 A CB -1.087 17.719 19.000 -0.324 0.000 0.818 124 A HN 0.509 nan 8.150 nan 0.000 0.443 125 A N -0.115 122.642 122.820 -0.105 0.000 1.902 125 A HA 0.160 4.480 4.320 0.000 0.000 0.217 125 A C 2.513 180.142 177.584 0.075 0.000 1.181 125 A CA 2.128 54.187 52.037 0.037 0.000 0.623 125 A CB -1.029 17.941 19.000 -0.050 0.000 0.818 125 A HN 1.024 nan 8.150 nan 0.000 0.443 126 A N -0.283 122.516 122.820 -0.035 0.000 1.858 126 A HA -0.037 4.283 4.320 0.000 0.000 0.216 126 A C 2.209 179.796 177.584 0.005 0.000 1.190 126 A CA 1.568 53.601 52.037 -0.005 0.000 0.617 126 A CB -0.623 18.349 19.000 -0.047 0.000 0.827 126 A HN 0.462 nan 8.150 nan 0.000 0.443 127 L N -1.298 119.881 121.223 -0.073 0.000 2.044 127 L HA -0.174 4.166 4.340 0.000 0.000 0.205 127 L C 2.804 179.667 176.870 -0.011 0.000 1.075 127 L CA 1.456 56.274 54.840 -0.037 0.000 0.747 127 L CB -0.445 41.571 42.059 -0.072 0.000 0.903 127 L HN 0.473 nan 8.230 nan 0.000 0.435 128 Q N -1.766 118.020 119.800 -0.024 0.000 2.376 128 Q HA -0.029 4.311 4.340 0.000 0.000 0.206 128 Q C 1.003 176.761 176.000 -0.404 0.000 0.921 128 Q CA 0.822 56.529 55.803 -0.160 0.000 0.911 128 Q CB 0.458 29.107 28.738 -0.148 0.000 1.032 128 Q HN 0.502 nan 8.270 nan 0.000 0.510 129 Y N -1.556 118.769 120.300 0.041 0.000 2.471 129 Y HA 0.252 4.802 4.550 0.000 0.000 0.249 129 Y C 0.758 176.763 175.900 0.176 0.000 1.116 129 Y CA -0.229 57.927 58.100 0.094 0.000 1.240 129 Y CB 1.171 39.667 38.460 0.060 0.000 1.251 129 Y HN -0.186 nan 8.280 nan 0.000 0.527 130 S N 1.481 117.314 115.700 0.222 0.000 3.641 130 S HA -0.215 4.255 4.470 0.000 0.000 0.346 130 S C -0.173 174.602 174.600 0.292 0.000 1.074 130 S CA 0.613 58.924 58.200 0.185 0.000 1.026 130 S CB -1.271 61.984 63.200 0.091 0.000 0.908 130 S HN 0.572 nan 8.310 nan 0.000 0.479 131 D N 0.760 121.312 120.400 0.253 0.000 2.401 131 D HA 0.136 4.776 4.640 0.000 0.000 0.254 131 D C 1.193 177.584 176.300 0.151 0.000 1.192 131 D CA -0.117 54.005 54.000 0.203 0.000 0.885 131 D CB 0.411 41.263 40.800 0.086 0.000 1.147 131 D HN 0.356 nan 8.370 nan 0.000 0.478 132 N N 2.057 120.863 118.700 0.177 0.000 2.300 132 N HA -0.087 4.653 4.740 0.000 0.000 0.179 132 N C 1.524 177.077 175.510 0.071 0.000 1.016 132 N CA 0.710 53.831 53.050 0.119 0.000 0.876 132 N CB -0.012 38.555 38.487 0.133 0.000 0.979 132 N HN 0.420 nan 8.380 nan 0.000 0.432 133 T N 0.855 115.443 114.554 0.056 0.000 2.746 133 T HA -0.057 4.293 4.350 0.000 0.000 0.267 133 T C 1.955 176.667 174.700 0.019 0.000 1.039 133 T CA 1.348 63.466 62.100 0.030 0.000 1.142 133 T CB -0.304 68.574 68.868 0.016 0.000 0.866 133 T HN 0.301 nan 8.240 nan 0.000 0.444 134 A N 1.563 124.393 122.820 0.016 0.000 1.908 134 A HA -0.124 4.196 4.320 0.000 0.000 0.218 134 A C 2.254 179.837 177.584 -0.003 0.000 1.181 134 A CA 2.058 54.092 52.037 -0.005 0.000 0.627 134 A CB -0.722 18.268 19.000 -0.017 0.000 0.818 134 A HN 0.438 nan 8.150 nan 0.000 0.445 135 M N 0.639 120.249 119.600 0.018 0.000 2.108 135 M HA -0.155 4.325 4.480 0.000 0.000 0.261 135 M C 1.365 177.679 176.300 0.024 0.000 1.066 135 M CA 2.063 57.377 55.300 0.023 0.000 1.107 135 M CB -0.887 31.739 32.600 0.044 0.000 1.356 135 M HN 0.388 nan 8.290 nan 0.000 0.406 136 N N 0.264 118.980 118.700 0.026 0.000 2.205 136 N HA -0.139 4.601 4.740 0.000 0.000 0.186 136 N C 1.498 177.017 175.510 0.014 0.000 1.015 136 N CA 1.149 54.213 53.050 0.023 0.000 0.862 136 N CB -0.321 38.181 38.487 0.024 0.000 0.986 136 N HN 0.374 nan 8.380 nan 0.000 0.429 137 K N 0.878 121.281 120.400 0.006 0.000 2.057 137 K HA 0.033 4.354 4.320 0.000 0.000 0.206 137 K C 2.155 178.751 176.600 -0.005 0.000 1.050 137 K CA 0.453 56.738 56.287 -0.003 0.000 0.935 137 K CB -0.609 31.884 32.500 -0.013 0.000 0.715 137 K HN 0.265 nan 8.250 nan 0.000 0.439 138 L N 0.577 121.795 121.223 -0.009 0.000 1.994 138 L HA -0.162 4.178 4.340 0.000 0.000 0.208 138 L C 2.501 179.373 176.870 0.005 0.000 1.071 138 L CA 1.212 56.045 54.840 -0.012 0.000 0.745 138 L CB -0.643 41.405 42.059 -0.019 0.000 0.892 138 L HN 0.045 nan 8.230 nan 0.000 0.431 139 I N 0.264 120.846 120.570 0.021 0.000 2.208 139 I HA -0.319 3.851 4.170 0.000 0.000 0.245 139 I C 2.841 178.974 176.117 0.027 0.000 1.097 139 I CA 1.348 62.669 61.300 0.035 0.000 1.363 139 I CB -0.521 37.506 38.000 0.045 0.000 1.051 139 I HN 0.230 nan 8.210 nan 0.000 0.413 140 A N 0.203 123.034 122.820 0.019 0.000 1.933 140 A HA -0.280 4.040 4.320 0.000 0.000 0.218 140 A C 2.247 179.838 177.584 0.012 0.000 1.175 140 A CA 1.895 53.941 52.037 0.016 0.000 0.628 140 A CB -0.624 18.383 19.000 0.012 0.000 0.814 140 A HN 0.457 nan 8.150 nan 0.000 0.444 141 Q N 0.128 119.932 119.800 0.006 0.000 2.181 141 Q HA -0.060 4.280 4.340 0.000 0.000 0.205 141 Q C 1.434 177.437 176.000 0.005 0.000 0.980 141 Q CA 1.695 57.499 55.803 0.002 0.000 0.862 141 Q CB -0.567 28.167 28.738 -0.007 0.000 0.905 141 Q HN 0.624 nan 8.270 nan 0.000 0.429 142 L N -1.152 120.077 121.223 0.010 0.000 2.591 142 L HA 0.297 4.637 4.340 0.000 0.000 0.228 142 L C 1.138 178.028 176.870 0.032 0.000 1.133 142 L CA 0.374 55.225 54.840 0.018 0.000 0.880 142 L CB -0.048 42.025 42.059 0.023 0.000 1.033 142 L HN 0.489 nan 8.230 nan 0.000 0.450 143 G N -0.405 108.412 108.800 0.028 0.000 2.141 143 G HA2 -0.028 3.932 3.960 0.000 0.000 0.242 143 G HA3 -0.028 3.932 3.960 0.000 0.000 0.242 143 G C 0.518 175.439 174.900 0.035 0.000 0.982 143 G CA -0.082 45.036 45.100 0.030 0.000 0.662 143 G HN 0.867 nan 8.290 nan 0.000 0.527 144 G N -1.841 106.982 108.800 0.039 0.000 2.423 144 G HA2 0.358 4.318 3.960 0.000 0.000 0.684 144 G HA3 0.358 4.318 3.960 0.000 0.000 0.684 144 G C -1.248 173.689 174.900 0.061 0.000 1.309 144 G CA 0.147 45.273 45.100 0.043 0.000 0.950 144 G HN 0.425 nan 8.290 nan 0.000 0.587 145 P HA -0.058 nan 4.420 nan 0.000 0.217 145 P C 2.079 179.444 177.300 0.109 0.000 1.148 145 P CA 2.249 65.400 63.100 0.085 0.000 0.828 145 P CB -0.085 31.650 31.700 0.058 0.000 0.783 146 G N -0.232 108.618 108.800 0.084 0.000 2.442 146 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 146 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 146 G C 1.786 176.752 174.900 0.110 0.000 1.141 146 G CA 0.934 46.088 45.100 0.090 0.000 0.763 146 G HN 0.381 nan 8.290 nan 0.000 0.554 147 G N 0.203 109.062 108.800 0.099 0.000 2.422 147 G HA2 -0.074 3.886 3.960 0.000 0.000 0.218 147 G HA3 -0.074 3.886 3.960 0.000 0.000 0.218 147 G C 1.716 176.703 174.900 0.144 0.000 1.140 147 G CA 1.154 46.316 45.100 0.103 0.000 0.775 147 G HN 0.346 nan 8.290 nan 0.000 0.545 148 V N 0.993 121.008 119.914 0.169 0.000 2.323 148 V HA -0.146 3.974 4.120 0.000 0.000 0.244 148 V C 3.103 179.367 176.094 0.283 0.000 1.041 148 V CA 2.253 64.688 62.300 0.224 0.000 1.025 148 V CB -1.050 30.937 31.823 0.273 0.000 0.656 148 V HN 0.359 nan 8.190 nan 0.000 0.451 149 T N 0.834 115.594 114.554 0.343 0.000 2.720 149 T HA -0.187 4.163 4.350 0.000 0.000 0.268 149 T C 2.101 176.915 174.700 0.191 0.000 1.037 149 T CA 1.645 63.958 62.100 0.354 0.000 1.144 149 T CB -0.501 68.528 68.868 0.268 0.000 0.864 149 T HN 0.560 nan 8.240 nan 0.000 0.444 150 A N 1.233 124.147 122.820 0.157 0.000 1.908 150 A HA -0.083 4.237 4.320 0.000 0.000 0.218 150 A C 2.011 179.664 177.584 0.115 0.000 1.181 150 A CA 1.544 53.651 52.037 0.116 0.000 0.627 150 A CB -0.977 18.090 19.000 0.111 0.000 0.818 150 A HN 0.488 nan 8.150 nan 0.000 0.445 151 F N 1.040 120.992 119.950 0.003 0.000 2.102 151 F HA -0.022 4.505 4.527 0.000 0.000 0.298 151 F C 2.508 178.267 175.800 -0.068 0.000 1.105 151 F CA 1.009 58.989 58.000 -0.033 0.000 1.239 151 F CB -0.709 38.262 39.000 -0.049 0.000 0.991 151 F HN 0.254 nan 8.300 nan 0.000 0.474 152 A N 1.263 123.912 122.820 -0.286 0.000 1.892 152 A HA -0.236 4.084 4.320 0.000 0.000 0.218 152 A C 2.349 179.783 177.584 -0.251 0.000 1.188 152 A CA 1.900 53.702 52.037 -0.392 0.000 0.631 152 A CB -0.719 18.111 19.000 -0.284 0.000 0.822 152 A HN 0.379 nan 8.150 nan 0.000 0.447 153 R N -0.474 119.964 120.500 -0.103 0.000 2.096 153 R HA -0.073 4.267 4.340 0.000 0.000 0.235 153 R C 2.347 178.582 176.300 -0.107 0.000 1.127 153 R CA 1.393 57.455 56.100 -0.063 0.000 0.968 153 R CB -1.269 29.031 30.300 -0.001 0.000 0.861 153 R HN 0.554 nan 8.270 nan 0.000 0.440 154 A N 1.669 124.403 122.820 -0.144 0.000 2.019 154 A HA -0.086 4.234 4.320 0.000 0.000 0.219 154 A C 1.989 179.458 177.584 -0.192 0.000 1.164 154 A CA 1.205 53.167 52.037 -0.125 0.000 0.644 154 A CB -0.492 18.473 19.000 -0.059 0.000 0.805 154 A HN 0.456 nan 8.150 nan 0.000 0.449 155 I N -5.161 115.202 120.570 -0.344 0.000 3.891 155 I HA 0.539 4.709 4.170 0.000 0.000 0.331 155 I C 0.993 177.001 176.117 -0.183 0.000 1.406 155 I CA 0.427 61.549 61.300 -0.298 0.000 1.139 155 I CB -0.074 37.637 38.000 -0.482 0.000 1.056 155 I HN 0.270 nan 8.210 nan 0.000 0.399 156 G N 1.484 110.201 108.800 -0.138 0.000 2.136 156 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 156 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 156 G C -0.262 174.600 174.900 -0.062 0.000 0.989 156 G CA 0.291 45.344 45.100 -0.078 0.000 0.682 156 G HN 0.588 nan 8.290 nan 0.000 0.522 157 D N 0.578 120.928 120.400 -0.083 0.000 2.412 157 D HA 0.400 5.040 4.640 0.000 0.000 0.224 157 D C 1.133 177.445 176.300 0.018 0.000 1.093 157 D CA -0.412 53.570 54.000 -0.029 0.000 0.850 157 D CB 0.471 41.238 40.800 -0.056 0.000 1.046 157 D HN 0.457 nan 8.370 nan 0.000 0.507 158 E N 1.556 121.777 120.200 0.034 0.000 2.479 158 E HA 0.036 4.386 4.350 0.000 0.000 0.193 158 E C 0.742 177.385 176.600 0.072 0.000 1.049 158 E CA 0.193 56.621 56.400 0.046 0.000 0.870 158 E CB 0.741 30.457 29.700 0.027 0.000 0.944 158 E HN 0.406 nan 8.360 nan 0.000 0.492 159 T N 0.557 115.172 114.554 0.102 0.000 2.988 159 T HA 0.016 4.366 4.350 0.000 0.000 0.240 159 T C 0.441 175.229 174.700 0.147 0.000 1.014 159 T CA -0.274 61.892 62.100 0.109 0.000 1.155 159 T CB -0.153 68.781 68.868 0.109 0.000 0.872 159 T HN 0.112 nan 8.240 nan 0.000 0.440 160 F N 5.034 125.008 119.950 0.040 0.000 2.635 160 F HA 0.101 4.628 4.527 0.000 0.000 0.379 160 F C 0.617 176.442 175.800 0.042 0.000 1.094 160 F CA -0.229 57.802 58.000 0.052 0.000 1.300 160 F CB 0.387 39.418 39.000 0.052 0.000 1.035 160 F HN 0.076 nan 8.300 nan 0.000 0.581 161 R N 6.205 126.359 120.500 -0.578 0.000 2.533 161 R HA 0.645 4.985 4.340 0.000 0.000 0.288 161 R C -2.339 173.597 176.300 -0.608 0.000 1.039 161 R CA -1.206 54.667 56.100 -0.378 0.000 0.909 161 R CB 1.384 31.594 30.300 -0.149 0.000 1.195 161 R HN 0.637 nan 8.270 nan 0.000 0.438 162 L N 2.414 123.455 121.223 -0.303 0.000 2.296 162 L HA 0.418 4.758 4.340 0.000 0.000 0.286 162 L C -0.641 176.211 176.870 -0.031 0.000 1.023 162 L CA 0.238 54.994 54.840 -0.140 0.000 0.812 162 L CB 1.858 43.972 42.059 0.092 0.000 1.223 162 L HN 0.826 nan 8.230 nan 0.000 0.421 163 D N 2.210 122.583 120.400 -0.044 0.000 2.469 163 D HA 0.254 4.894 4.640 0.000 0.000 0.240 163 D C -0.092 176.206 176.300 -0.004 0.000 1.087 163 D CA 0.175 54.163 54.000 -0.020 0.000 0.876 163 D CB 0.558 41.335 40.800 -0.038 0.000 1.160 163 D HN 0.370 nan 8.370 nan 0.000 0.497 164 R N -0.060 120.437 120.500 -0.005 0.000 2.867 164 R HA 0.556 4.897 4.340 0.000 0.000 0.268 164 R C -0.386 175.924 176.300 0.016 0.000 1.014 164 R CA -0.689 55.414 56.100 0.005 0.000 0.946 164 R CB 1.734 32.032 30.300 -0.003 0.000 1.208 164 R HN 0.007 nan 8.270 nan 0.000 0.477 165 T N -1.622 112.944 114.554 0.020 0.000 2.810 165 T HA 0.268 4.618 4.350 0.000 0.000 0.277 165 T C 0.156 174.871 174.700 0.025 0.000 0.973 165 T CA -0.917 61.198 62.100 0.026 0.000 0.949 165 T CB 0.705 69.588 68.868 0.025 0.000 1.075 165 T HN 0.243 nan 8.240 nan 0.000 0.537 166 E N 2.173 122.391 120.200 0.031 0.000 2.354 166 E HA 0.202 4.552 4.350 0.000 0.000 0.269 166 E C -1.541 175.077 176.600 0.030 0.000 1.036 166 E CA -2.055 54.364 56.400 0.033 0.000 0.876 166 E CB 1.275 31.001 29.700 0.044 0.000 1.009 166 E HN 0.519 nan 8.360 nan 0.000 0.416 167 P HA -0.001 nan 4.420 nan 0.000 0.264 167 P C 1.017 178.328 177.300 0.018 0.000 1.259 167 P CA 0.472 63.588 63.100 0.028 0.000 0.841 167 P CB 0.206 31.925 31.700 0.031 0.000 1.232 168 T N -0.806 113.757 114.554 0.015 0.000 2.977 168 T HA -0.136 4.214 4.350 0.000 0.000 0.271 168 T C 1.695 176.397 174.700 0.004 0.000 1.105 168 T CA 0.957 63.063 62.100 0.010 0.000 1.116 168 T CB -1.335 67.538 68.868 0.009 0.000 0.878 168 T HN 0.079 nan 8.240 nan 0.000 0.509 169 L N -0.166 121.059 121.223 0.003 0.000 2.549 169 L HA 0.264 4.604 4.340 0.000 0.000 0.230 169 L C 1.418 178.280 176.870 -0.013 0.000 1.162 169 L CA 1.127 55.962 54.840 -0.009 0.000 0.834 169 L CB -1.057 40.998 42.059 -0.007 0.000 0.947 169 L HN 0.102 nan 8.230 nan 0.000 0.452 170 N N -0.017 118.682 118.700 -0.001 0.000 2.270 170 N HA -0.006 4.734 4.740 0.000 0.000 0.198 170 N C 1.458 176.982 175.510 0.022 0.000 1.117 170 N CA 0.943 53.994 53.050 0.002 0.000 0.845 170 N CB 0.086 38.575 38.487 0.002 0.000 0.980 170 N HN 0.660 nan 8.380 nan 0.000 0.486 171 T N -1.161 113.408 114.554 0.025 0.000 2.833 171 T HA -0.063 4.288 4.350 0.000 0.000 0.269 171 T C 1.326 176.096 174.700 0.116 0.000 1.054 171 T CA 1.005 63.143 62.100 0.063 0.000 1.135 171 T CB -0.247 68.648 68.868 0.046 0.000 0.869 171 T HN 0.224 nan 8.240 nan 0.000 0.466 172 A N 0.752 123.592 122.820 0.034 0.000 2.783 172 A HA -0.137 4.183 4.320 0.000 0.000 0.292 172 A C 0.362 177.844 177.584 -0.170 0.000 1.495 172 A CA 0.682 52.710 52.037 -0.015 0.000 0.787 172 A CB -2.756 16.284 19.000 0.066 0.000 1.017 172 A HN 0.751 nan 8.150 nan 0.000 0.516 173 I N 0.551 121.017 120.570 -0.172 0.000 2.598 173 I HA 0.172 4.343 4.170 0.000 0.000 0.284 173 I C -1.673 174.193 176.117 -0.418 0.000 1.140 173 I CA -1.582 59.512 61.300 -0.343 0.000 1.420 173 I CB 0.387 38.315 38.000 -0.120 0.000 1.387 173 I HN 0.124 nan 8.210 nan 0.000 0.553 174 P HA 0.024 nan 4.420 nan 0.000 0.262 174 P C 0.838 177.985 177.300 -0.255 0.000 1.182 174 P CA 0.687 63.544 63.100 -0.405 0.000 0.761 174 P CB 0.595 32.060 31.700 -0.392 0.000 0.795 175 G N 2.021 110.691 108.800 -0.218 0.000 2.199 175 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 175 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 175 G C 0.131 174.951 174.900 -0.135 0.000 0.982 175 G CA 0.017 45.022 45.100 -0.159 0.000 0.632 175 G HN 0.638 nan 8.290 nan 0.000 0.529 176 D N 1.229 121.541 120.400 -0.145 0.000 2.316 176 D HA 0.467 5.107 4.640 0.000 0.000 0.245 176 D C -0.334 175.900 176.300 -0.111 0.000 1.171 176 D CA -1.807 52.125 54.000 -0.113 0.000 0.856 176 D CB 1.452 42.187 40.800 -0.108 0.000 1.090 176 D HN 0.177 nan 8.370 nan 0.000 0.476 177 P HA 0.034 nan 4.420 nan 0.000 0.245 177 P C 0.097 177.342 177.300 -0.092 0.000 1.206 177 P CA 0.021 63.068 63.100 -0.088 0.000 0.781 177 P CB 0.390 32.048 31.700 -0.069 0.000 0.994 178 R N 1.796 122.245 120.500 -0.086 0.000 2.570 178 R HA 0.031 4.371 4.340 0.000 0.000 0.277 178 R C 0.237 176.469 176.300 -0.112 0.000 1.039 178 R CA 0.193 56.241 56.100 -0.087 0.000 1.065 178 R CB -0.344 29.917 30.300 -0.064 0.000 0.964 178 R HN 0.131 nan 8.270 nan 0.000 0.428 179 D N 0.459 120.769 120.400 -0.149 0.000 2.723 179 D HA -0.156 4.484 4.640 0.000 0.000 0.236 179 D C -0.221 175.958 176.300 -0.202 0.000 1.138 179 D CA 1.682 55.568 54.000 -0.191 0.000 0.676 179 D CB -1.035 39.694 40.800 -0.119 0.000 1.069 179 D HN 0.736 nan 8.370 nan 0.000 0.430 180 T N -3.783 110.644 114.554 -0.211 0.000 2.930 180 T HA 0.743 5.093 4.350 0.000 0.000 0.290 180 T C -0.019 174.603 174.700 -0.130 0.000 1.052 180 T CA -0.448 61.567 62.100 -0.141 0.000 1.017 180 T CB 3.576 72.390 68.868 -0.091 0.000 1.137 180 T HN 0.045 nan 8.240 nan 0.000 0.511 181 T N 0.004 114.574 114.554 0.028 0.000 2.671 181 T HA 0.705 5.055 4.350 0.000 0.000 0.300 181 T C -0.840 174.018 174.700 0.264 0.000 1.238 181 T CA -0.212 61.970 62.100 0.137 0.000 1.020 181 T CB 1.374 70.379 68.868 0.229 0.000 1.503 181 T HN 1.223 nan 8.240 nan 0.000 0.497 182 T N 0.421 115.127 114.554 0.252 0.000 2.929 182 T HA 0.556 4.906 4.350 0.000 0.000 0.284 182 T C -2.050 172.789 174.700 0.232 0.000 1.014 182 T CA -1.674 60.596 62.100 0.285 0.000 1.051 182 T CB 1.205 70.181 68.868 0.180 0.000 1.028 182 T HN 0.278 nan 8.240 nan 0.000 0.485 183 P HA -0.108 nan 4.420 nan 0.000 0.216 183 P C 1.687 178.963 177.300 -0.040 0.000 1.153 183 P CA 0.915 63.960 63.100 -0.091 0.000 0.858 183 P CB 0.056 31.675 31.700 -0.135 0.000 0.789 184 R N -0.104 120.410 120.500 0.022 0.000 2.083 184 R HA -0.149 4.191 4.340 0.000 0.000 0.237 184 R C 2.082 178.395 176.300 0.022 0.000 1.137 184 R CA 1.982 58.092 56.100 0.016 0.000 0.951 184 R CB -0.927 29.391 30.300 0.031 0.000 0.851 184 R HN 0.081 nan 8.270 nan 0.000 0.434 185 A N 0.538 123.393 122.820 0.058 0.000 1.930 185 A HA -0.175 4.145 4.320 0.000 0.000 0.217 185 A C 2.054 179.679 177.584 0.069 0.000 1.175 185 A CA 1.439 53.517 52.037 0.069 0.000 0.627 185 A CB -0.407 18.658 19.000 0.108 0.000 0.815 185 A HN 0.413 nan 8.150 nan 0.000 0.443 186 M N 0.025 119.675 119.600 0.083 0.000 2.200 186 M HA 0.078 4.558 4.480 0.000 0.000 0.265 186 M C 2.125 178.425 176.300 -0.000 0.000 1.066 186 M CA 1.428 56.774 55.300 0.077 0.000 1.127 186 M CB -0.588 32.076 32.600 0.107 0.000 1.379 186 M HN 0.371 nan 8.290 nan 0.000 0.420 187 A N -0.718 122.077 122.820 -0.042 0.000 1.902 187 A HA -0.215 4.105 4.320 0.000 0.000 0.217 187 A C 2.080 179.639 177.584 -0.041 0.000 1.181 187 A CA 1.947 53.948 52.037 -0.059 0.000 0.623 187 A CB -0.874 18.082 19.000 -0.073 0.000 0.818 187 A HN 0.571 nan 8.150 nan 0.000 0.443 188 Q N -0.315 119.470 119.800 -0.025 0.000 2.084 188 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 188 Q C 2.008 177.992 176.000 -0.026 0.000 0.978 188 Q CA 2.601 58.390 55.803 -0.024 0.000 0.844 188 Q CB -0.962 27.769 28.738 -0.013 0.000 0.898 188 Q HN 0.541 nan 8.270 nan 0.000 0.426 189 T N 0.838 115.381 114.554 -0.018 0.000 2.777 189 T HA -0.105 4.245 4.350 0.000 0.000 0.266 189 T C 1.568 176.257 174.700 -0.019 0.000 1.040 189 T CA 1.157 63.239 62.100 -0.030 0.000 1.141 189 T CB -0.349 68.499 68.868 -0.033 0.000 0.868 189 T HN 0.250 nan 8.240 nan 0.000 0.444 190 L N 1.394 122.611 121.223 -0.010 0.000 2.083 190 L HA 0.049 4.389 4.340 0.000 0.000 0.209 190 L C 2.497 179.349 176.870 -0.030 0.000 1.083 190 L CA 1.658 56.494 54.840 -0.007 0.000 0.752 190 L CB -0.532 41.520 42.059 -0.011 0.000 0.899 190 L HN 0.068 nan 8.230 nan 0.000 0.433 191 R N -0.753 119.717 120.500 -0.050 0.000 2.094 191 R HA -0.229 4.111 4.340 0.000 0.000 0.239 191 R C 2.264 178.531 176.300 -0.055 0.000 1.137 191 R CA 2.276 58.336 56.100 -0.066 0.000 0.943 191 R CB -0.313 29.948 30.300 -0.066 0.000 0.850 191 R HN 0.556 nan 8.270 nan 0.000 0.433 192 Q N 0.058 119.832 119.800 -0.042 0.000 2.124 192 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 192 Q C 2.276 178.257 176.000 -0.031 0.000 0.977 192 Q CA 1.550 57.329 55.803 -0.039 0.000 0.850 192 Q CB -0.051 28.666 28.738 -0.036 0.000 0.901 192 Q HN 0.412 nan 8.270 nan 0.000 0.429 193 L N -0.125 121.096 121.223 -0.004 0.000 2.072 193 L HA -0.119 4.221 4.340 0.000 0.000 0.205 193 L C 2.565 179.448 176.870 0.021 0.000 1.079 193 L CA 1.587 56.449 54.840 0.037 0.000 0.752 193 L CB -0.427 41.678 42.059 0.076 0.000 0.906 193 L HN 0.388 nan 8.230 nan 0.000 0.436 194 T N -4.009 110.550 114.554 0.008 0.000 3.040 194 T HA 0.145 4.495 4.350 0.000 0.000 0.252 194 T C 1.510 176.218 174.700 0.014 0.000 1.064 194 T CA 0.186 62.304 62.100 0.032 0.000 1.110 194 T CB 0.169 69.067 68.868 0.050 0.000 0.921 194 T HN 0.182 nan 8.240 nan 0.000 0.480 195 L N -0.156 121.038 121.223 -0.048 0.000 2.840 195 L HA 0.513 4.854 4.340 0.000 0.000 0.249 195 L C 1.624 178.392 176.870 -0.169 0.000 1.119 195 L CA -0.106 54.693 54.840 -0.069 0.000 0.930 195 L CB 0.323 42.335 42.059 -0.078 0.000 1.295 195 L HN 0.405 nan 8.230 nan 0.000 0.534 196 G N -1.504 107.172 108.800 -0.207 0.000 2.940 196 G HA2 0.261 4.221 3.960 0.000 0.000 0.164 196 G HA3 0.261 4.221 3.960 0.000 0.000 0.164 196 G C -0.069 174.476 174.900 -0.593 0.000 1.326 196 G CA -0.226 44.667 45.100 -0.345 0.000 1.020 196 G HN 0.168 nan 8.290 nan 0.000 0.586 197 H N -0.161 118.918 119.070 0.014 0.000 2.575 197 H HA 0.354 4.910 4.556 0.000 0.000 0.256 197 H C 1.756 177.098 175.328 0.023 0.000 1.162 197 H CA 0.269 56.328 56.048 0.018 0.000 0.969 197 H CB 0.693 30.461 29.762 0.011 0.000 1.796 197 H HN 0.429 nan 8.280 nan 0.000 0.607 198 A N 0.780 123.637 122.820 0.062 0.000 1.972 198 A HA 0.029 4.349 4.320 0.000 0.000 0.219 198 A C 1.104 178.765 177.584 0.128 0.000 1.169 198 A CA 0.842 52.919 52.037 0.067 0.000 0.635 198 A CB 0.022 19.041 19.000 0.030 0.000 0.810 198 A HN 0.209 nan 8.150 nan 0.000 0.446 199 L N -1.755 119.534 121.223 0.110 0.000 2.319 199 L HA 0.583 4.923 4.340 0.000 0.000 0.267 199 L C 0.936 177.855 176.870 0.082 0.000 1.011 199 L CA -0.964 53.940 54.840 0.107 0.000 0.818 199 L CB 1.499 43.609 42.059 0.086 0.000 1.316 199 L HN 0.245 nan 8.230 nan 0.000 0.432 200 G N -0.046 108.794 108.800 0.067 0.000 2.614 200 G HA2 0.019 3.979 3.960 0.000 0.000 0.239 200 G HA3 0.019 3.979 3.960 0.000 0.000 0.239 200 G C 0.654 175.577 174.900 0.037 0.000 1.240 200 G CA -0.078 45.055 45.100 0.055 0.000 0.842 200 G HN 0.794 nan 8.290 nan 0.000 0.584 201 E N 0.305 120.530 120.200 0.041 0.000 2.070 201 E HA -0.158 4.192 4.350 0.000 0.000 0.197 201 E C 2.560 179.151 176.600 -0.014 0.000 1.004 201 E CA 2.286 58.700 56.400 0.023 0.000 0.805 201 E CB -0.679 29.041 29.700 0.032 0.000 0.744 201 E HN 0.441 nan 8.360 nan 0.000 0.451 202 T N 0.533 115.074 114.554 -0.023 0.000 2.720 202 T HA -0.175 4.175 4.350 0.000 0.000 0.268 202 T C 1.738 176.387 174.700 -0.085 0.000 1.037 202 T CA 1.629 63.697 62.100 -0.054 0.000 1.144 202 T CB -0.268 68.570 68.868 -0.048 0.000 0.864 202 T HN 0.200 nan 8.240 nan 0.000 0.444 203 Q N 0.605 120.370 119.800 -0.060 0.000 2.079 203 Q HA 0.055 4.395 4.340 0.000 0.000 0.200 203 Q C 2.376 178.334 176.000 -0.069 0.000 0.974 203 Q CA 1.084 56.844 55.803 -0.071 0.000 0.840 203 Q CB -0.285 28.440 28.738 -0.022 0.000 0.898 203 Q HN 0.351 nan 8.270 nan 0.000 0.430 204 R N 0.166 120.646 120.500 -0.033 0.000 2.083 204 R HA -0.165 4.175 4.340 0.000 0.000 0.237 204 R C 1.997 178.269 176.300 -0.046 0.000 1.137 204 R CA 1.575 57.662 56.100 -0.022 0.000 0.951 204 R CB -0.364 29.923 30.300 -0.022 0.000 0.851 204 R HN 0.316 nan 8.270 nan 0.000 0.434 205 A N 0.511 123.286 122.820 -0.075 0.000 1.902 205 A HA -0.228 4.092 4.320 0.000 0.000 0.217 205 A C 2.057 179.533 177.584 -0.181 0.000 1.181 205 A CA 1.579 53.556 52.037 -0.101 0.000 0.623 205 A CB -0.535 18.406 19.000 -0.099 0.000 0.818 205 A HN 0.447 nan 8.150 nan 0.000 0.443 206 Q N -0.558 119.078 119.800 -0.273 0.000 2.084 206 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 206 Q C 1.857 177.506 176.000 -0.584 0.000 0.978 206 Q CA 1.821 57.288 55.803 -0.560 0.000 0.844 206 Q CB -0.524 27.806 28.738 -0.680 0.000 0.898 206 Q HN 0.506 nan 8.270 nan 0.000 0.426 207 L N -0.627 120.450 121.223 -0.242 0.000 2.046 207 L HA -0.095 4.245 4.340 0.000 0.000 0.208 207 L C 2.104 179.035 176.870 0.100 0.000 1.077 207 L CA 1.528 56.398 54.840 0.050 0.000 0.747 207 L CB -0.759 41.366 42.059 0.111 0.000 0.896 207 L HN 0.164 nan 8.230 nan 0.000 0.432 208 V N -0.763 119.177 119.914 0.044 0.000 2.343 208 V HA -0.292 3.828 4.120 0.000 0.000 0.247 208 V C 2.490 178.621 176.094 0.061 0.000 1.051 208 V CA 2.179 64.543 62.300 0.106 0.000 1.036 208 V CB -0.914 30.978 31.823 0.115 0.000 0.654 208 V HN 0.537 nan 8.190 nan 0.000 0.451 209 T N -1.217 113.307 114.554 -0.051 0.000 2.720 209 T HA -0.225 4.125 4.350 0.000 0.000 0.268 209 T C 1.577 176.330 174.700 0.088 0.000 1.037 209 T CA 1.737 63.803 62.100 -0.056 0.000 1.144 209 T CB -0.320 68.441 68.868 -0.179 0.000 0.864 209 T HN 0.510 nan 8.240 nan 0.000 0.444 210 W N 1.335 122.656 121.300 0.035 0.000 2.355 210 W HA 0.085 4.745 4.660 0.000 0.000 0.309 210 W C 2.138 178.682 176.519 0.042 0.000 1.206 210 W CA 0.272 57.641 57.345 0.040 0.000 1.284 210 W CB -1.342 28.144 29.460 0.044 0.000 1.145 210 W HN 0.292 nan 8.180 nan 0.000 0.502 211 L N 0.212 121.613 121.223 0.297 0.000 2.046 211 L HA -0.222 4.118 4.340 0.000 0.000 0.208 211 L C 2.322 179.289 176.870 0.160 0.000 1.077 211 L CA 1.484 56.445 54.840 0.202 0.000 0.747 211 L CB -0.882 41.294 42.059 0.194 0.000 0.896 211 L HN -0.099 nan 8.230 nan 0.000 0.432 212 K N -0.112 120.380 120.400 0.154 0.000 2.283 212 K HA -0.056 4.264 4.320 0.000 0.000 0.202 212 K C 1.749 178.399 176.600 0.084 0.000 1.048 212 K CA 0.962 57.318 56.287 0.115 0.000 0.948 212 K CB -0.217 32.319 32.500 0.059 0.000 0.742 212 K HN 0.375 nan 8.250 nan 0.000 0.458 213 G N 1.037 109.897 108.800 0.100 0.000 3.141 213 G HA2 -0.098 3.862 3.960 0.000 0.000 0.218 213 G HA3 -0.098 3.862 3.960 0.000 0.000 0.218 213 G C 0.127 175.038 174.900 0.017 0.000 1.170 213 G CA -0.424 44.721 45.100 0.075 0.000 0.769 213 G HN 0.155 nan 8.290 nan 0.000 0.546 214 N N 0.955 119.667 118.700 0.020 0.000 2.407 214 N HA 0.026 4.766 4.740 0.000 0.000 0.250 214 N C 1.736 177.186 175.510 -0.100 0.000 1.236 214 N CA 1.019 54.041 53.050 -0.046 0.000 0.879 214 N CB 1.089 39.578 38.487 0.003 0.000 1.088 214 N HN 0.056 nan 8.380 nan 0.000 0.450 215 T N -1.953 112.474 114.554 -0.211 0.000 3.044 215 T HA -0.013 4.337 4.350 0.000 0.000 0.250 215 T C 1.327 175.971 174.700 -0.093 0.000 1.081 215 T CA 0.863 62.849 62.100 -0.189 0.000 1.040 215 T CB -0.455 68.206 68.868 -0.344 0.000 0.962 215 T HN 0.569 nan 8.240 nan 0.000 0.506 216 T N -2.139 112.374 114.554 -0.069 0.000 3.069 216 T HA 0.372 4.722 4.350 0.000 0.000 0.252 216 T C 1.869 176.565 174.700 -0.007 0.000 1.053 216 T CA 0.375 62.461 62.100 -0.023 0.000 0.964 216 T CB -0.037 68.823 68.868 -0.012 0.000 1.005 216 T HN 0.366 nan 8.240 nan 0.000 0.532 217 G N 0.371 109.169 108.800 -0.004 0.000 3.088 217 G HA2 0.449 4.409 3.960 0.000 0.000 0.217 217 G HA3 0.449 4.409 3.960 0.000 0.000 0.217 217 G C 1.493 176.398 174.900 0.008 0.000 1.159 217 G CA 0.262 45.368 45.100 0.009 0.000 0.760 217 G HN 0.589 nan 8.290 nan 0.000 0.550 218 A N 0.786 123.608 122.820 0.004 0.000 2.070 218 A HA 0.374 4.694 4.320 0.000 0.000 0.220 218 A C 2.441 180.021 177.584 -0.006 0.000 1.159 218 A CA 1.795 53.833 52.037 0.002 0.000 0.656 218 A CB -0.181 18.820 19.000 0.002 0.000 0.800 218 A HN 0.601 nan 8.150 nan 0.000 0.453 219 A N -1.286 121.530 122.820 -0.006 0.000 2.238 219 A HA 0.420 4.740 4.320 0.000 0.000 0.210 219 A C 1.655 179.228 177.584 -0.018 0.000 1.179 219 A CA 0.930 52.960 52.037 -0.013 0.000 0.827 219 A CB -0.063 18.933 19.000 -0.008 0.000 0.856 219 A HN 0.398 nan 8.150 nan 0.000 0.488 220 S N -0.839 114.853 115.700 -0.012 0.000 3.884 220 S HA 0.358 4.828 4.470 0.000 0.000 0.212 220 S C 1.469 176.056 174.600 -0.023 0.000 1.037 220 S CA -0.122 58.069 58.200 -0.014 0.000 1.611 220 S CB -0.391 62.811 63.200 0.004 0.000 0.898 220 S HN 0.282 nan 8.310 nan 0.000 0.672 221 I N 1.669 122.230 120.570 -0.015 0.000 2.145 221 I HA -0.295 3.875 4.170 0.000 0.000 0.244 221 I C 2.589 178.695 176.117 -0.018 0.000 1.075 221 I CA 1.603 62.891 61.300 -0.020 0.000 1.332 221 I CB -0.352 37.642 38.000 -0.009 0.000 1.033 221 I HN 0.371 nan 8.210 nan 0.000 0.410 222 R N 0.437 120.937 120.500 0.000 0.000 2.152 222 R HA -0.108 4.232 4.340 0.000 0.000 0.232 222 R C 2.350 178.633 176.300 -0.028 0.000 1.117 222 R CA 1.154 57.258 56.100 0.006 0.000 0.981 222 R CB -0.424 29.896 30.300 0.033 0.000 0.870 222 R HN 0.406 nan 8.270 nan 0.000 0.451 223 A N 0.533 123.332 122.820 -0.035 0.000 2.019 223 A HA -0.081 4.239 4.320 0.000 0.000 0.219 223 A C 2.103 179.640 177.584 -0.079 0.000 1.164 223 A CA 1.647 53.654 52.037 -0.051 0.000 0.644 223 A CB -0.603 18.371 19.000 -0.044 0.000 0.805 223 A HN 0.451 nan 8.150 nan 0.000 0.449 224 G N -1.219 107.528 108.800 -0.088 0.000 3.042 224 G HA2 0.414 4.374 3.960 0.000 0.000 0.212 224 G HA3 0.414 4.374 3.960 0.000 0.000 0.212 224 G C 0.337 175.130 174.900 -0.179 0.000 1.166 224 G CA -0.233 44.797 45.100 -0.116 0.000 0.767 224 G HN 0.364 nan 8.290 nan 0.000 0.546 225 L N 0.424 121.524 121.223 -0.205 0.000 2.334 225 L HA 0.400 4.740 4.340 0.000 0.000 0.272 225 L C -2.268 174.305 176.870 -0.496 0.000 1.020 225 L CA -2.322 52.286 54.840 -0.387 0.000 0.812 225 L CB 1.903 43.837 42.059 -0.209 0.000 1.264 225 L HN -0.195 nan 8.230 nan 0.000 0.439 226 P HA -0.025 nan 4.420 nan 0.000 0.264 226 P C 0.682 177.737 177.300 -0.409 0.000 1.183 226 P CA 0.038 62.718 63.100 -0.700 0.000 0.763 226 P CB 0.523 31.570 31.700 -1.087 0.000 0.807 227 T N -1.565 112.875 114.554 -0.189 0.000 2.962 227 T HA -0.147 4.203 4.350 0.000 0.000 0.270 227 T C 1.541 176.258 174.700 0.028 0.000 1.088 227 T CA 1.373 63.436 62.100 -0.062 0.000 1.127 227 T CB -0.804 68.039 68.868 -0.042 0.000 0.883 227 T HN 0.436 nan 8.240 nan 0.000 0.493 228 S N -1.046 114.694 115.700 0.067 0.000 2.489 228 S HA 0.069 4.539 4.470 0.000 0.000 0.228 228 S C 0.326 175.141 174.600 0.359 0.000 0.995 228 S CA -0.677 57.636 58.200 0.189 0.000 0.934 228 S CB -0.600 62.723 63.200 0.206 0.000 0.771 228 S HN 0.544 nan 8.310 nan 0.000 0.522 229 W N 3.315 124.640 121.300 0.042 0.000 2.161 229 W HA 0.550 5.210 4.660 0.000 0.000 0.344 229 W C 0.757 177.328 176.519 0.087 0.000 1.262 229 W CA -1.020 56.367 57.345 0.070 0.000 1.270 229 W CB -0.040 29.457 29.460 0.062 0.000 1.126 229 W HN 0.152 nan 8.180 nan 0.000 0.598 230 T N -0.790 113.978 114.554 0.357 0.000 2.912 230 T HA 0.924 5.274 4.350 0.000 0.000 0.288 230 T C -0.708 174.240 174.700 0.412 0.000 1.030 230 T CA -0.803 61.468 62.100 0.285 0.000 1.020 230 T CB 2.188 71.148 68.868 0.155 0.000 1.056 230 T HN 0.738 nan 8.240 nan 0.000 0.480 231 A N 0.669 123.696 122.820 0.345 0.000 2.606 231 A HA 0.940 5.260 4.320 0.000 0.000 0.293 231 A C -0.277 177.493 177.584 0.311 0.000 1.082 231 A CA -0.614 51.644 52.037 0.368 0.000 0.685 231 A CB 1.390 20.526 19.000 0.226 0.000 1.284 231 A HN 1.447 nan 8.150 nan 0.000 0.408 232 G N 0.185 109.176 108.800 0.318 0.000 2.481 232 G HA2 0.719 4.679 3.960 0.000 0.000 0.315 232 G HA3 0.719 4.679 3.960 0.000 0.000 0.315 232 G C -1.382 173.601 174.900 0.139 0.000 1.231 232 G CA 0.080 45.312 45.100 0.220 0.000 0.968 232 G HN 1.094 nan 8.290 nan 0.000 0.482 233 D N -0.569 119.895 120.400 0.107 0.000 2.639 233 D HA 0.516 5.157 4.640 0.000 0.000 0.271 233 D C -1.505 174.839 176.300 0.074 0.000 1.254 233 D CA -0.809 53.238 54.000 0.077 0.000 0.810 233 D CB 2.489 43.325 40.800 0.059 0.000 1.351 233 D HN 0.331 nan 8.370 nan 0.000 0.427 234 K N 0.633 121.075 120.400 0.071 0.000 2.541 234 K HA 0.416 4.736 4.320 0.000 0.000 0.250 234 K C -0.762 175.882 176.600 0.075 0.000 0.950 234 K CA -0.315 56.015 56.287 0.072 0.000 0.805 234 K CB 1.547 34.100 32.500 0.089 0.000 1.166 234 K HN 0.597 nan 8.250 nan 0.000 0.430 235 T N -0.096 114.491 114.554 0.056 0.000 2.881 235 T HA 0.854 5.204 4.350 0.000 0.000 0.278 235 T C 0.349 175.083 174.700 0.056 0.000 0.982 235 T CA -0.598 61.535 62.100 0.056 0.000 0.989 235 T CB 1.555 70.440 68.868 0.028 0.000 1.058 235 T HN 0.582 nan 8.240 nan 0.000 0.529 236 G N -0.258 108.575 108.800 0.055 0.000 2.718 236 G HA2 0.600 4.560 3.960 0.000 0.000 0.295 236 G HA3 0.600 4.560 3.960 0.000 0.000 0.295 236 G C -1.087 173.824 174.900 0.017 0.000 1.421 236 G CA -0.606 44.511 45.100 0.029 0.000 0.902 236 G HN 1.303 nan 8.290 nan 0.000 0.501 237 S N -0.721 114.971 115.700 -0.012 0.000 2.550 237 S HA 0.947 5.417 4.470 0.000 0.000 0.270 237 S C -0.202 174.389 174.600 -0.016 0.000 1.145 237 S CA -0.103 58.094 58.200 -0.005 0.000 0.852 237 S CB 1.958 65.148 63.200 -0.016 0.000 1.119 237 S HN 2.127 nan 8.310 nan 0.000 0.465 241 Y N 0.708 120.983 120.300 -0.041 0.000 4.079 241 Y HA -0.121 4.429 4.550 0.000 0.000 0.223 241 Y C 1.313 177.172 175.900 -0.068 0.000 1.155 241 Y CA 1.579 59.644 58.100 -0.059 0.000 1.805 241 Y CB -1.649 36.766 38.460 -0.075 0.000 1.571 241 Y HN 0.860 nan 8.280 nan 0.000 0.654 242 G N -0.183 108.634 108.800 0.028 0.000 2.258 242 G HA2 -0.333 3.627 3.960 0.000 0.000 0.274 242 G HA3 -0.333 3.627 3.960 0.000 0.000 0.274 242 G C 0.222 175.157 174.900 0.059 0.000 1.021 242 G CA 0.468 45.591 45.100 0.038 0.000 0.798 242 G HN 0.562 nan 8.290 nan 0.000 0.507 243 T N 1.299 115.886 114.554 0.056 0.000 2.867 243 T HA 0.459 4.809 4.350 0.000 0.000 0.297 243 T C 0.460 175.220 174.700 0.100 0.000 0.989 243 T CA 1.131 63.265 62.100 0.057 0.000 1.159 243 T CB 0.892 69.782 68.868 0.036 0.000 0.928 243 T HN 0.338 nan 8.240 nan 0.000 0.538 244 T N 5.379 120.041 114.554 0.181 0.000 2.949 244 T HA 0.442 4.792 4.350 0.000 0.000 0.300 244 T C -0.527 174.295 174.700 0.204 0.000 0.988 244 T CA -0.951 61.261 62.100 0.187 0.000 0.993 244 T CB 0.814 69.830 68.868 0.246 0.000 0.984 244 T HN 0.423 nan 8.240 nan 0.000 0.442 245 N N 1.965 120.757 118.700 0.153 0.000 2.312 245 N HA 0.750 5.490 4.740 0.000 0.000 0.296 245 N C -1.523 174.093 175.510 0.175 0.000 1.193 245 N CA -0.674 52.514 53.050 0.230 0.000 0.773 245 N CB 2.334 40.952 38.487 0.217 0.000 1.435 245 N HN 0.600 nan 8.380 nan 0.000 0.484 246 D N 0.246 120.752 120.400 0.176 0.000 2.886 246 D HA 0.441 5.081 4.640 0.000 0.000 0.216 246 D C -1.242 175.082 176.300 0.041 0.000 1.256 246 D CA -0.486 53.570 54.000 0.093 0.000 0.844 246 D CB 1.405 42.231 40.800 0.044 0.000 1.669 246 D HN 0.481 nan 8.370 nan 0.000 0.513 247 I N -0.163 120.434 120.570 0.045 0.000 2.498 247 I HA 0.973 5.143 4.170 0.000 0.000 0.290 247 I C -1.186 174.935 176.117 0.007 0.000 1.032 247 I CA -0.857 60.438 61.300 -0.008 0.000 1.073 247 I CB 1.969 39.976 38.000 0.012 0.000 1.251 247 I HN 0.410 nan 8.210 nan 0.000 0.426 248 A N 5.141 127.947 122.820 -0.023 0.000 2.475 248 A HA 0.759 5.079 4.320 0.000 0.000 0.301 248 A C -1.483 176.060 177.584 -0.068 0.000 1.059 248 A CA -0.718 51.311 52.037 -0.013 0.000 0.710 248 A CB 2.138 21.139 19.000 0.002 0.000 1.288 248 A HN 0.807 nan 8.150 nan 0.000 0.408 249 V N 3.143 123.003 119.914 -0.089 0.000 2.459 249 V HA 0.782 4.902 4.120 0.000 0.000 0.295 249 V C -1.010 174.856 176.094 -0.380 0.000 1.029 249 V CA -0.563 61.562 62.300 -0.292 0.000 0.874 249 V CB 1.023 32.651 31.823 -0.326 0.000 0.985 249 V HN 0.692 nan 8.190 nan 0.000 0.438 250 I N 6.389 126.638 120.570 -0.536 0.000 2.533 250 I HA 0.436 4.606 4.170 0.000 0.000 0.290 250 I C -1.017 174.822 176.117 -0.463 0.000 1.056 250 I CA -0.402 60.748 61.300 -0.250 0.000 1.057 250 I CB 2.269 40.246 38.000 -0.038 0.000 1.240 250 I HN 0.551 nan 8.210 nan 0.000 0.423 251 W N 6.979 128.237 121.300 -0.070 0.000 2.322 251 W HA 0.347 5.007 4.660 0.000 0.000 0.321 251 W C -2.614 173.701 176.519 -0.341 0.000 0.991 251 W CA -1.556 55.690 57.345 -0.166 0.000 1.448 251 W CB 1.288 30.690 29.460 -0.096 0.000 1.239 251 W HN 0.142 nan 8.180 nan 0.000 0.399 255 G N 2.802 111.556 108.800 -0.077 0.000 2.143 255 G HA2 -0.313 3.647 3.960 0.000 0.000 0.249 255 G HA3 -0.313 3.647 3.960 0.000 0.000 0.249 255 G C -0.316 174.542 174.900 -0.070 0.000 0.981 255 G CA 0.868 45.938 45.100 -0.050 0.000 0.665 255 G HN 0.673 nan 8.290 nan 0.000 0.528 256 R N -1.447 118.983 120.500 -0.116 0.000 2.795 256 R HA 0.872 5.212 4.340 0.000 0.000 0.268 256 R C 0.158 176.388 176.300 -0.117 0.000 1.041 256 R CA -0.232 55.799 56.100 -0.115 0.000 0.927 256 R CB 0.226 30.443 30.300 -0.138 0.000 1.235 256 R HN 1.230 nan 8.270 nan 0.000 0.463 257 A N 1.378 124.136 122.820 -0.103 0.000 2.425 257 A HA 0.472 4.792 4.320 0.000 0.000 0.242 257 A C -1.994 175.482 177.584 -0.180 0.000 1.077 257 A CA -1.212 50.769 52.037 -0.094 0.000 0.781 257 A CB -0.543 18.410 19.000 -0.078 0.000 1.020 257 A HN 0.622 nan 8.150 nan 0.000 0.494 258 P HA 0.323 nan 4.420 nan 0.000 0.272 258 P C -0.839 176.246 177.300 -0.359 0.000 1.230 258 P CA 0.153 62.972 63.100 -0.468 0.000 0.788 258 P CB 0.422 31.639 31.700 -0.805 0.000 0.949 259 L N 0.631 121.628 121.223 -0.377 0.000 2.330 259 L HA 0.610 4.950 4.340 0.000 0.000 0.271 259 L C -0.122 176.590 176.870 -0.263 0.000 1.013 259 L CA -1.273 53.419 54.840 -0.247 0.000 0.816 259 L CB 1.840 43.802 42.059 -0.162 0.000 1.287 259 L HN 0.042 nan 8.230 nan 0.000 0.435 260 V N 2.775 122.580 119.914 -0.182 0.000 2.495 260 V HA 0.517 4.637 4.120 0.000 0.000 0.298 260 V C -0.747 175.280 176.094 -0.112 0.000 1.031 260 V CA -0.503 61.704 62.300 -0.156 0.000 0.871 260 V CB 2.088 33.831 31.823 -0.134 0.000 0.988 260 V HN 0.443 nan 8.190 nan 0.000 0.432 261 L N 6.123 127.285 121.223 -0.101 0.000 2.438 261 L HA 0.769 5.109 4.340 0.000 0.000 0.270 261 L C -0.919 175.879 176.870 -0.120 0.000 0.972 261 L CA -0.156 54.629 54.840 -0.092 0.000 0.831 261 L CB 2.141 44.165 42.059 -0.059 0.000 1.273 261 L HN 0.418 nan 8.230 nan 0.000 0.405 262 V N 3.202 123.012 119.914 -0.173 0.000 2.448 262 V HA 0.729 4.849 4.120 0.000 0.000 0.295 262 V C -0.272 175.631 176.094 -0.318 0.000 1.025 262 V CA -0.226 61.892 62.300 -0.303 0.000 0.859 262 V CB 1.987 33.551 31.823 -0.431 0.000 0.988 262 V HN 0.868 nan 8.190 nan 0.000 0.431 263 T N 1.746 116.122 114.554 -0.298 0.000 2.906 263 T HA 0.672 5.022 4.350 0.000 0.000 0.302 263 T C -1.246 173.411 174.700 -0.072 0.000 1.002 263 T CA -0.598 61.389 62.100 -0.188 0.000 0.988 263 T CB 0.825 69.639 68.868 -0.089 0.000 0.972 263 T HN 0.272 nan 8.240 nan 0.000 0.447 264 Y N 2.381 122.535 120.300 -0.243 0.000 2.429 264 Y HA 0.815 5.365 4.550 0.000 0.000 0.342 264 Y C -0.714 175.118 175.900 -0.114 0.000 1.004 264 Y CA -2.372 55.549 58.100 -0.298 0.000 1.075 264 Y CB 1.983 39.986 38.460 -0.760 0.000 1.214 264 Y HN 0.821 nan 8.280 nan 0.000 0.455 265 F N 1.300 121.307 119.950 0.095 0.000 2.604 265 F HA 0.576 5.103 4.527 0.000 0.000 0.316 265 F C -0.906 175.016 175.800 0.204 0.000 1.136 265 F CA -0.434 57.665 58.000 0.164 0.000 0.989 265 F CB 1.974 41.031 39.000 0.095 0.000 1.258 265 F HN 0.404 nan 8.300 nan 0.000 0.451 266 T N 4.476 118.780 114.554 -0.417 0.000 2.868 266 T HA 0.612 4.963 4.350 0.000 0.000 0.306 266 T C -1.567 172.806 174.700 -0.545 0.000 1.224 266 T CA -0.333 61.557 62.100 -0.349 0.000 1.012 266 T CB 1.852 70.681 68.868 -0.065 0.000 1.221 266 T HN 0.748 nan 8.240 nan 0.000 0.499 267 Q N 1.535 121.169 119.800 -0.276 0.000 2.484 267 Q HA 0.396 4.736 4.340 0.000 0.000 0.285 267 Q C -2.008 174.004 176.000 0.020 0.000 1.097 267 Q CA -2.189 53.500 55.803 -0.190 0.000 0.802 267 Q CB 2.306 30.960 28.738 -0.140 0.000 1.444 267 Q HN 0.312 nan 8.270 nan 0.000 0.429 268 P HA -0.092 nan 4.420 nan 0.000 0.222 268 P C -0.418 177.001 177.300 0.198 0.000 1.153 268 P CA 1.048 64.205 63.100 0.095 0.000 0.798 268 P CB 0.451 32.177 31.700 0.043 0.000 0.796 269 Q N -0.124 119.738 119.800 0.103 0.000 2.257 269 Q HA 0.122 4.463 4.340 0.000 0.000 0.255 269 Q C 1.057 176.912 176.000 -0.240 0.000 0.920 269 Q CA -0.116 55.679 55.803 -0.013 0.000 0.927 269 Q CB 1.418 30.138 28.738 -0.030 0.000 1.229 269 Q HN 0.201 nan 8.270 nan 0.000 0.433 270 Q N 3.122 122.564 119.800 -0.598 0.000 2.135 270 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 270 Q C 0.676 176.353 176.000 -0.539 0.000 0.981 270 Q CA 2.044 57.134 55.803 -1.187 0.000 0.856 270 Q CB 0.213 28.380 28.738 -0.952 0.000 0.902 270 Q HN 0.768 nan 8.270 nan 0.000 0.425 271 N N -0.969 117.556 118.700 -0.291 0.000 2.276 271 N HA 0.246 4.986 4.740 0.000 0.000 0.212 271 N C -0.171 175.280 175.510 -0.099 0.000 1.127 271 N CA -0.006 52.947 53.050 -0.162 0.000 0.834 271 N CB 0.347 38.766 38.487 -0.112 0.000 1.014 271 N HN 0.095 nan 8.380 nan 0.000 0.491 272 A N 1.751 124.513 122.820 -0.096 0.000 2.555 272 A HA -0.014 4.306 4.320 0.000 0.000 0.233 272 A C 0.574 178.156 177.584 -0.003 0.000 1.060 272 A CA -0.311 51.709 52.037 -0.028 0.000 0.759 272 A CB 0.033 19.032 19.000 -0.002 0.000 0.995 272 A HN 0.681 nan 8.150 nan 0.000 0.506 273 E N 2.031 122.244 120.200 0.022 0.000 2.390 273 E HA 0.362 4.712 4.350 0.000 0.000 0.261 273 E C -0.231 176.410 176.600 0.067 0.000 1.076 273 E CA -0.331 56.090 56.400 0.034 0.000 0.905 273 E CB 0.420 30.141 29.700 0.035 0.000 0.984 273 E HN 0.392 nan 8.360 nan 0.000 0.427 274 S N 1.278 117.013 115.700 0.059 0.000 2.568 274 S HA 0.114 4.584 4.470 0.000 0.000 0.282 274 S C 0.083 174.742 174.600 0.099 0.000 1.338 274 S CA -0.462 57.788 58.200 0.084 0.000 1.045 274 S CB 0.325 63.554 63.200 0.049 0.000 0.873 274 S HN 0.400 nan 8.310 nan 0.000 0.516 275 R N 2.143 122.725 120.500 0.137 0.000 2.738 275 R HA 0.218 4.558 4.340 0.000 0.000 0.280 275 R C 0.631 176.926 176.300 -0.008 0.000 1.456 275 R CA -0.211 55.932 56.100 0.073 0.000 1.612 275 R CB 0.147 30.520 30.300 0.123 0.000 1.286 275 R HN 0.601 nan 8.270 nan 0.000 0.660 276 R N 0.651 121.152 120.500 0.001 0.000 2.152 276 R HA -0.127 4.213 4.340 0.000 0.000 0.232 276 R C 1.333 177.596 176.300 -0.061 0.000 1.117 276 R CA 1.705 57.795 56.100 -0.018 0.000 0.981 276 R CB 0.144 30.442 30.300 -0.004 0.000 0.870 276 R HN 0.416 nan 8.270 nan 0.000 0.451 277 D N 0.444 120.801 120.400 -0.071 0.000 2.178 277 D HA -0.125 4.515 4.640 0.000 0.000 0.201 277 D C 1.695 177.908 176.300 -0.144 0.000 0.980 277 D CA 0.945 54.891 54.000 -0.091 0.000 0.842 277 D CB -0.258 40.498 40.800 -0.073 0.000 0.948 277 D HN 0.074 nan 8.370 nan 0.000 0.472 278 V N 1.174 120.952 119.914 -0.227 0.000 2.427 278 V HA -0.196 3.924 4.120 0.000 0.000 0.248 278 V C 2.807 178.742 176.094 -0.265 0.000 1.051 278 V CA 1.028 63.118 62.300 -0.349 0.000 1.048 278 V CB -0.465 30.898 31.823 -0.767 0.000 0.666 278 V HN 0.213 nan 8.190 nan 0.000 0.456 279 L N 0.157 121.264 121.223 -0.194 0.000 2.056 279 L HA -0.117 4.223 4.340 0.000 0.000 0.207 279 L C 2.802 179.612 176.870 -0.100 0.000 1.078 279 L CA 1.574 56.343 54.840 -0.117 0.000 0.749 279 L CB -1.018 41.009 42.059 -0.054 0.000 0.901 279 L HN 0.348 nan 8.230 nan 0.000 0.433 280 A N -0.160 122.604 122.820 -0.093 0.000 1.883 280 A HA -0.215 4.105 4.320 0.000 0.000 0.217 280 A C 2.541 180.067 177.584 -0.096 0.000 1.186 280 A CA 2.262 54.249 52.037 -0.083 0.000 0.624 280 A CB -0.702 18.255 19.000 -0.073 0.000 0.822 280 A HN 0.374 nan 8.150 nan 0.000 0.444 281 S N -0.365 115.267 115.700 -0.113 0.000 2.368 281 S HA -0.039 4.431 4.470 0.000 0.000 0.225 281 S C 2.295 176.825 174.600 -0.117 0.000 1.030 281 S CA 1.198 59.329 58.200 -0.115 0.000 0.999 281 S CB -0.452 62.670 63.200 -0.129 0.000 0.844 281 S HN 0.806 nan 8.310 nan 0.000 0.459 282 A N 1.595 124.336 122.820 -0.131 0.000 1.877 282 A HA 0.118 4.438 4.320 0.000 0.000 0.216 282 A C 2.374 179.902 177.584 -0.094 0.000 1.186 282 A CA 1.692 53.654 52.037 -0.125 0.000 0.620 282 A CB -1.155 17.764 19.000 -0.135 0.000 0.822 282 A HN 0.513 nan 8.150 nan 0.000 0.443 283 A N -0.337 122.434 122.820 -0.082 0.000 1.940 283 A HA -0.204 4.116 4.320 0.000 0.000 0.219 283 A C 2.241 179.782 177.584 -0.071 0.000 1.176 283 A CA 1.903 53.903 52.037 -0.062 0.000 0.631 283 A CB -0.508 18.460 19.000 -0.055 0.000 0.814 283 A HN 0.566 nan 8.150 nan 0.000 0.446 284 R N -0.364 120.081 120.500 -0.090 0.000 2.073 284 R HA -0.096 4.244 4.340 0.000 0.000 0.234 284 R C 1.974 178.227 176.300 -0.079 0.000 1.134 284 R CA 1.785 57.825 56.100 -0.100 0.000 0.952 284 R CB -0.435 29.806 30.300 -0.099 0.000 0.850 284 R HN 0.552 nan 8.270 nan 0.000 0.433 285 I N 0.772 121.298 120.570 -0.073 0.000 2.127 285 I HA -0.341 3.829 4.170 0.000 0.000 0.241 285 I C 2.150 178.245 176.117 -0.037 0.000 1.075 285 I CA 1.088 62.352 61.300 -0.059 0.000 1.334 285 I CB -0.298 37.656 38.000 -0.076 0.000 1.040 285 I HN 0.233 nan 8.210 nan 0.000 0.405 286 I N 1.028 121.578 120.570 -0.033 0.000 2.118 286 I HA -0.329 3.841 4.170 0.000 0.000 0.241 286 I C 2.859 178.997 176.117 0.035 0.000 1.070 286 I CA 1.983 63.283 61.300 -0.001 0.000 1.327 286 I CB -1.586 36.412 38.000 -0.002 0.000 1.034 286 I HN 0.234 nan 8.210 nan 0.000 0.405 287 A N 0.487 123.320 122.820 0.022 0.000 1.902 287 A HA -0.220 4.100 4.320 0.000 0.000 0.217 287 A C 2.229 179.839 177.584 0.043 0.000 1.181 287 A CA 1.729 53.795 52.037 0.047 0.000 0.623 287 A CB -0.688 18.216 19.000 -0.160 0.000 0.818 287 A HN 0.515 nan 8.150 nan 0.000 0.443 288 E N -0.811 119.383 120.200 -0.009 0.000 2.153 288 E HA -0.089 4.261 4.350 0.000 0.000 0.194 288 E C 1.933 178.545 176.600 0.019 0.000 0.988 288 E CA 0.720 57.117 56.400 -0.004 0.000 0.811 288 E CB -0.303 29.381 29.700 -0.025 0.000 0.746 288 E HN 0.615 nan 8.360 nan 0.000 0.466 289 G N 0.452 109.265 108.800 0.022 0.000 2.650 289 G HA2 -0.029 3.931 3.960 0.000 0.000 0.214 289 G HA3 -0.029 3.931 3.960 0.000 0.000 0.214 289 G C 0.649 175.572 174.900 0.038 0.000 1.136 289 G CA -0.132 44.982 45.100 0.023 0.000 0.789 289 G HN -0.047 nan 8.290 nan 0.000 0.536 290 L N 0.000 121.262 121.223 0.066 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.884 54.840 0.073 0.000 0.813 290 L CB 0.000 42.140 42.059 0.135 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502