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 2q2v_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLKGKTALVT GSTSGIGLGI AQVLARAGAN IVLNGFGDPA PALAEIARHG DATA SEQUENCE VKAVHHPADL SDVAQIEALF ALAEREFGGV DILVNNAGIQ HVAPVEQFPL DATA SEQUENCE ESWDKIIALN LSAVFHGTRL ALPGMRARNW GRIINIASVH GLVGSTGKAA DATA SEQUENCE YVAAKHGVVG LTKVVGLETA TSNVTCNAIC PGWVLTPLVQ KQIDDRAAXX DATA SEQUENCE GDPLQAQHDL LAEKQPSLAF VTPEHLGELV LFLCSEAGSQ VRGAAWNVDG DATA SEQUENCE GWLAQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.651 174.700 -0.082 0.000 1.109 2 T CA 0.000 62.066 62.100 -0.056 0.000 1.349 2 T CB 0.000 68.849 68.868 -0.033 0.000 0.612 3 L N 1.010 122.185 121.223 -0.079 0.000 2.653 3 L HA 0.334 4.676 4.340 0.002 0.000 0.231 3 L C 0.616 177.414 176.870 -0.121 0.000 1.153 3 L CA -0.188 54.588 54.840 -0.107 0.000 0.933 3 L CB -0.010 42.004 42.059 -0.074 0.000 1.175 3 L HN 0.018 nan 8.230 nan 0.000 0.473 4 K N 1.495 121.834 120.400 -0.103 0.000 2.491 4 K HA 0.047 4.369 4.320 0.002 0.000 0.279 4 K C 1.103 177.630 176.600 -0.122 0.000 1.026 4 K CA 1.118 57.347 56.287 -0.096 0.000 1.070 4 K CB 0.483 32.940 32.500 -0.072 0.000 0.887 4 K HN 0.383 nan 8.250 nan 0.000 0.481 5 G N 2.970 111.702 108.800 -0.114 0.000 2.175 5 G HA2 -0.263 3.698 3.960 0.002 0.000 0.244 5 G HA3 -0.263 3.698 3.960 0.002 0.000 0.244 5 G C -0.015 174.797 174.900 -0.146 0.000 0.982 5 G CA 0.365 45.394 45.100 -0.118 0.000 0.641 5 G HN 0.526 nan 8.290 nan 0.000 0.527 6 K N 0.159 120.461 120.400 -0.163 0.000 2.267 6 K HA 0.716 5.037 4.320 0.002 0.000 0.246 6 K C -0.484 176.018 176.600 -0.163 0.000 0.954 6 K CA -0.374 55.819 56.287 -0.158 0.000 0.824 6 K CB 1.717 34.108 32.500 -0.182 0.000 1.167 6 K HN 0.046 nan 8.250 nan 0.000 0.431 7 T N 1.153 115.628 114.554 -0.131 0.000 2.786 7 T HA 0.603 4.954 4.350 0.002 0.000 0.283 7 T C -1.117 173.520 174.700 -0.106 0.000 0.992 7 T CA -0.714 61.256 62.100 -0.216 0.000 0.954 7 T CB 1.434 70.183 68.868 -0.198 0.000 0.934 7 T HN 0.596 nan 8.240 nan 0.000 0.440 8 A N 3.518 126.260 122.820 -0.130 0.000 2.330 8 A HA 0.843 5.164 4.320 0.002 0.000 0.327 8 A C -0.781 176.763 177.584 -0.068 0.000 1.155 8 A CA -0.741 51.262 52.037 -0.057 0.000 0.803 8 A CB 0.853 19.829 19.000 -0.040 0.000 1.208 8 A HN 0.864 nan 8.150 nan 0.000 0.477 9 L N 3.182 124.376 121.223 -0.049 0.000 2.313 9 L HA 0.704 5.045 4.340 0.002 0.000 0.283 9 L C -1.375 175.464 176.870 -0.051 0.000 1.013 9 L CA -0.613 54.177 54.840 -0.084 0.000 0.816 9 L CB 1.669 43.617 42.059 -0.185 0.000 1.236 9 L HN 0.430 nan 8.230 nan 0.000 0.419 10 V N 3.264 123.152 119.914 -0.044 0.000 2.376 10 V HA 0.316 4.438 4.120 0.002 0.000 0.287 10 V C 0.339 176.416 176.094 -0.028 0.000 1.015 10 V CA -0.599 61.688 62.300 -0.021 0.000 0.834 10 V CB 1.611 33.432 31.823 -0.004 0.000 1.001 10 V HN 0.863 nan 8.190 nan 0.000 0.428 11 T N 1.017 115.555 114.554 -0.026 0.000 2.926 11 T HA 0.458 4.810 4.350 0.002 0.000 0.307 11 T C 1.048 175.731 174.700 -0.028 0.000 1.059 11 T CA 0.449 62.528 62.100 -0.036 0.000 1.122 11 T CB 1.147 70.006 68.868 -0.016 0.000 0.972 11 T HN 2.017 nan 8.240 nan 0.000 0.545 12 G N 1.881 110.650 108.800 -0.053 0.000 2.372 12 G HA2 -0.206 3.755 3.960 0.002 0.000 0.297 12 G HA3 -0.206 3.755 3.960 0.002 0.000 0.297 12 G C 0.416 175.315 174.900 -0.002 0.000 1.005 12 G CA 0.201 45.272 45.100 -0.047 0.000 1.173 12 G HN 1.665 nan 8.290 nan 0.000 0.511 13 S N -1.645 114.066 115.700 0.019 0.000 2.593 13 S HA 0.304 4.776 4.470 0.002 0.000 0.236 13 S C 1.411 176.041 174.600 0.049 0.000 0.991 13 S CA 0.898 59.119 58.200 0.035 0.000 0.963 13 S CB 1.100 64.323 63.200 0.037 0.000 0.865 13 S HN 0.672 nan 8.310 nan 0.000 0.488 14 T N 2.286 116.870 114.554 0.049 0.000 3.113 14 T HA 0.262 4.613 4.350 0.002 0.000 0.256 14 T C 0.615 175.333 174.700 0.030 0.000 1.131 14 T CA 0.877 62.999 62.100 0.037 0.000 1.074 14 T CB -0.295 68.593 68.868 0.032 0.000 0.944 14 T HN 0.705 nan 8.240 nan 0.000 0.516 15 S N -2.078 113.642 115.700 0.034 0.000 2.661 15 S HA 0.647 5.118 4.470 0.002 0.000 0.268 15 S C 0.739 175.360 174.600 0.035 0.000 1.162 15 S CA -0.133 58.086 58.200 0.032 0.000 0.817 15 S CB 0.884 64.106 63.200 0.037 0.000 1.141 15 S HN 0.768 nan 8.310 nan 0.000 0.477 16 G N 1.250 110.069 108.800 0.031 0.000 2.614 16 G HA2 -0.300 3.661 3.960 0.002 0.000 0.303 16 G HA3 -0.300 3.661 3.960 0.002 0.000 0.303 16 G C 0.782 175.705 174.900 0.038 0.000 1.270 16 G CA 0.630 45.751 45.100 0.035 0.000 0.988 16 G HN 1.261 nan 8.290 nan 0.000 0.551 17 I N 1.552 122.152 120.570 0.050 0.000 2.179 17 I HA -0.080 4.091 4.170 0.002 0.000 0.242 17 I C 3.142 179.284 176.117 0.041 0.000 1.088 17 I CA 1.910 63.240 61.300 0.051 0.000 1.357 17 I CB -0.802 37.238 38.000 0.067 0.000 1.051 17 I HN 0.632 nan 8.210 nan 0.000 0.409 18 G N 0.980 109.803 108.800 0.038 0.000 2.440 18 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 18 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 18 G C 1.647 176.565 174.900 0.029 0.000 1.154 18 G CA 0.706 45.823 45.100 0.029 0.000 0.767 18 G HN 0.261 nan 8.290 nan 0.000 0.552 19 L N 1.580 122.823 121.223 0.032 0.000 2.056 19 L HA 0.184 4.525 4.340 0.002 0.000 0.207 19 L C 2.806 179.695 176.870 0.032 0.000 1.078 19 L CA 2.295 57.156 54.840 0.034 0.000 0.749 19 L CB -1.069 41.009 42.059 0.032 0.000 0.901 19 L HN 0.159 nan 8.230 nan 0.000 0.433 20 G N -0.071 108.746 108.800 0.029 0.000 2.476 20 G HA2 -0.288 3.673 3.960 0.002 0.000 0.218 20 G HA3 -0.288 3.673 3.960 0.002 0.000 0.218 20 G C 1.640 176.553 174.900 0.022 0.000 1.164 20 G CA 1.392 46.507 45.100 0.025 0.000 0.768 20 G HN 0.488 nan 8.290 nan 0.000 0.560 21 I N 1.282 121.867 120.570 0.025 0.000 2.202 21 I HA -0.134 4.037 4.170 0.002 0.000 0.242 21 I C 3.326 179.447 176.117 0.007 0.000 1.091 21 I CA 0.924 62.237 61.300 0.022 0.000 1.368 21 I CB -0.296 37.719 38.000 0.025 0.000 1.058 21 I HN 0.242 nan 8.210 nan 0.000 0.410 22 A N 0.182 123.008 122.820 0.010 0.000 1.917 22 A HA -0.339 3.982 4.320 0.002 0.000 0.219 22 A C 2.272 179.851 177.584 -0.007 0.000 1.182 22 A CA 2.252 54.292 52.037 0.005 0.000 0.633 22 A CB -0.828 18.185 19.000 0.022 0.000 0.819 22 A HN 0.494 nan 8.150 nan 0.000 0.448 23 Q N -0.590 119.214 119.800 0.006 0.000 2.096 23 Q HA -0.138 4.204 4.340 0.002 0.000 0.204 23 Q C 1.914 177.816 176.000 -0.164 0.000 0.982 23 Q CA 2.173 57.970 55.803 -0.011 0.000 0.850 23 Q CB -0.260 28.514 28.738 0.059 0.000 0.901 23 Q HN 0.410 nan 8.270 nan 0.000 0.422 24 V N 0.034 119.893 119.914 -0.092 0.000 2.453 24 V HA -0.199 3.922 4.120 0.002 0.000 0.247 24 V C 1.984 178.010 176.094 -0.113 0.000 1.048 24 V CA 0.981 63.220 62.300 -0.102 0.000 1.049 24 V CB -0.374 31.436 31.823 -0.023 0.000 0.672 24 V HN 0.336 nan 8.190 nan 0.000 0.457 25 L N 0.487 121.664 121.223 -0.076 0.000 2.093 25 L HA -0.037 4.304 4.340 0.002 0.000 0.208 25 L C 2.618 179.430 176.870 -0.098 0.000 1.085 25 L CA 2.152 56.953 54.840 -0.064 0.000 0.755 25 L CB -1.613 40.424 42.059 -0.038 0.000 0.904 25 L HN 0.299 nan 8.230 nan 0.000 0.435 26 A N -0.841 121.906 122.820 -0.122 0.000 1.902 26 A HA -0.216 4.106 4.320 0.002 0.000 0.217 26 A C 2.531 180.000 177.584 -0.191 0.000 1.181 26 A CA 1.432 53.403 52.037 -0.111 0.000 0.623 26 A CB -0.518 18.470 19.000 -0.020 0.000 0.818 26 A HN 0.295 nan 8.150 nan 0.000 0.443 27 R N -0.271 119.954 120.500 -0.458 0.000 2.105 27 R HA -0.131 4.211 4.340 0.002 0.000 0.239 27 R C 2.113 178.323 176.300 -0.151 0.000 1.135 27 R CA 1.382 57.213 56.100 -0.448 0.000 0.967 27 R CB -0.394 29.596 30.300 -0.516 0.000 0.861 27 R HN 0.465 nan 8.270 nan 0.000 0.442 28 A N -0.709 122.038 122.820 -0.121 0.000 2.168 28 A HA 0.076 4.397 4.320 0.002 0.000 0.215 28 A C 1.399 178.948 177.584 -0.059 0.000 1.152 28 A CA 1.316 53.313 52.037 -0.066 0.000 0.716 28 A CB -0.107 18.863 19.000 -0.049 0.000 0.794 28 A HN 0.573 nan 8.150 nan 0.000 0.465 29 G N -2.789 105.973 108.800 -0.064 0.000 2.192 29 G HA2 0.187 4.148 3.960 0.002 0.000 0.193 29 G HA3 0.187 4.148 3.960 0.002 0.000 0.193 29 G C 0.326 175.178 174.900 -0.079 0.000 0.999 29 G CA 0.084 45.150 45.100 -0.055 0.000 0.659 29 G HN 1.479 nan 8.290 nan 0.000 0.503 30 A N 0.327 123.092 122.820 -0.092 0.000 2.388 30 A HA 0.628 4.949 4.320 0.002 0.000 0.257 30 A C 0.503 177.989 177.584 -0.164 0.000 1.095 30 A CA -0.228 51.733 52.037 -0.127 0.000 0.791 30 A CB 0.290 19.226 19.000 -0.107 0.000 1.029 30 A HN 0.316 nan 8.150 nan 0.000 0.489 31 N N 0.793 119.328 118.700 -0.275 0.000 2.482 31 N HA 0.328 5.069 4.740 0.002 0.000 0.260 31 N C -0.539 174.707 175.510 -0.440 0.000 1.236 31 N CA 0.131 52.922 53.050 -0.431 0.000 0.938 31 N CB 0.796 38.775 38.487 -0.848 0.000 1.128 31 N HN 0.425 nan 8.380 nan 0.000 0.448 32 I N 1.447 121.837 120.570 -0.300 0.000 2.498 32 I HA 0.257 4.428 4.170 0.002 0.000 0.290 32 I C -0.287 175.838 176.117 0.013 0.000 1.032 32 I CA -0.781 60.443 61.300 -0.127 0.000 1.073 32 I CB 1.663 39.645 38.000 -0.030 0.000 1.251 32 I HN 0.025 nan 8.210 nan 0.000 0.426 33 V N 6.345 126.273 119.914 0.023 0.000 2.333 33 V HA 0.318 4.439 4.120 0.002 0.000 0.274 33 V C 0.239 176.344 176.094 0.018 0.000 1.028 33 V CA -0.575 61.772 62.300 0.078 0.000 0.851 33 V CB 1.436 33.273 31.823 0.024 0.000 1.000 33 V HN 0.363 nan 8.190 nan 0.000 0.456 34 L N 4.505 125.766 121.223 0.064 0.000 2.439 34 L HA 0.600 4.941 4.340 0.002 0.000 0.259 34 L C 0.090 176.969 176.870 0.014 0.000 1.129 34 L CA 0.179 55.072 54.840 0.088 0.000 0.803 34 L CB 1.253 43.434 42.059 0.204 0.000 1.161 34 L HN 0.904 nan 8.230 nan 0.000 0.462 35 N N -0.433 118.299 118.700 0.054 0.000 2.859 35 N HA 0.681 5.422 4.740 0.002 0.000 0.250 35 N C -0.892 174.648 175.510 0.050 0.000 1.341 35 N CA 0.306 53.302 53.050 -0.089 0.000 0.881 35 N CB 1.861 40.272 38.487 -0.127 0.000 1.516 35 N HN 0.899 nan 8.380 nan 0.000 0.503 36 G N -0.055 108.759 108.800 0.023 0.000 2.392 36 G HA2 0.121 4.083 3.960 0.002 0.000 0.677 36 G HA3 0.121 4.083 3.960 0.002 0.000 0.677 36 G C -1.513 173.425 174.900 0.062 0.000 1.334 36 G CA -0.922 44.100 45.100 -0.130 0.000 0.961 36 G HN 0.356 nan 8.290 nan 0.000 0.616 37 F N 1.008 121.034 119.950 0.128 0.000 2.375 37 F HA 0.735 5.264 4.527 0.002 0.000 0.313 37 F C 1.404 177.225 175.800 0.035 0.000 1.176 37 F CA 0.612 58.662 58.000 0.085 0.000 1.142 37 F CB 0.780 39.818 39.000 0.062 0.000 1.275 37 F HN 2.016 nan 8.300 nan 0.000 0.544 38 G N 0.700 109.637 108.800 0.229 0.000 2.756 38 G HA2 -0.146 3.816 3.960 0.002 0.000 0.678 38 G HA3 -0.146 3.816 3.960 0.002 0.000 0.678 38 G C -1.074 173.824 174.900 -0.003 0.000 1.349 38 G CA -0.843 44.307 45.100 0.084 0.000 0.847 38 G HN 0.800 nan 8.290 nan 0.000 0.548 39 D N 0.934 121.317 120.400 -0.029 0.000 2.434 39 D HA 0.287 4.929 4.640 0.002 0.000 0.252 39 D C 0.017 176.232 176.300 -0.142 0.000 1.185 39 D CA -0.990 52.969 54.000 -0.068 0.000 0.886 39 D CB 1.209 41.985 40.800 -0.040 0.000 1.148 39 D HN 0.154 nan 8.370 nan 0.000 0.483 40 P HA 0.011 nan 4.420 nan 0.000 0.231 40 P C 1.043 178.253 177.300 -0.149 0.000 1.168 40 P CA 0.305 63.190 63.100 -0.360 0.000 0.779 40 P CB 0.223 31.494 31.700 -0.715 0.000 0.844 41 A N 1.636 124.401 122.820 -0.091 0.000 1.903 41 A HA -0.143 4.178 4.320 0.002 0.000 0.219 41 A C 0.021 177.588 177.584 -0.029 0.000 1.191 41 A CA 2.075 54.086 52.037 -0.043 0.000 0.638 41 A CB -2.209 16.773 19.000 -0.030 0.000 0.823 41 A HN 0.218 nan 8.150 nan 0.000 0.451 42 P HA -0.115 nan 4.420 nan 0.000 0.215 42 P C 1.768 179.063 177.300 -0.009 0.000 1.153 42 P CA 1.962 65.051 63.100 -0.018 0.000 0.853 42 P CB -0.125 31.565 31.700 -0.018 0.000 0.788 43 A N -0.792 122.020 122.820 -0.014 0.000 1.898 43 A HA -0.143 4.179 4.320 0.002 0.000 0.216 43 A C 2.218 179.818 177.584 0.026 0.000 1.181 43 A CA 1.311 53.354 52.037 0.009 0.000 0.620 43 A CB -1.643 17.363 19.000 0.009 0.000 0.819 43 A HN 0.086 nan 8.150 nan 0.000 0.442 44 L N -0.658 120.576 121.223 0.018 0.000 2.012 44 L HA -0.243 4.099 4.340 0.002 0.000 0.210 44 L C 3.091 179.978 176.870 0.029 0.000 1.073 44 L CA 1.281 56.144 54.840 0.038 0.000 0.748 44 L CB -0.494 41.584 42.059 0.032 0.000 0.891 44 L HN 0.442 nan 8.230 nan 0.000 0.431 45 A N -0.749 122.077 122.820 0.010 0.000 1.930 45 A HA -0.163 4.158 4.320 0.002 0.000 0.217 45 A C 2.200 179.779 177.584 -0.008 0.000 1.175 45 A CA 1.257 53.293 52.037 -0.002 0.000 0.627 45 A CB -0.300 18.694 19.000 -0.010 0.000 0.815 45 A HN 0.345 nan 8.150 nan 0.000 0.443 46 E N -0.258 119.946 120.200 0.007 0.000 2.077 46 E HA -0.160 4.192 4.350 0.002 0.000 0.193 46 E C 1.849 178.486 176.600 0.062 0.000 0.989 46 E CA 1.062 57.471 56.400 0.016 0.000 0.800 46 E CB -0.361 29.364 29.700 0.041 0.000 0.746 46 E HN 0.583 nan 8.360 nan 0.000 0.452 47 I N 1.064 121.689 120.570 0.092 0.000 2.233 47 I HA -0.140 4.031 4.170 0.002 0.000 0.243 47 I C 2.289 178.483 176.117 0.129 0.000 1.093 47 I CA 1.095 62.489 61.300 0.157 0.000 1.380 47 I CB -0.696 37.366 38.000 0.103 0.000 1.067 47 I HN -0.045 nan 8.210 nan 0.000 0.413 48 A N 0.099 122.953 122.820 0.057 0.000 2.119 48 A HA -0.091 4.230 4.320 0.002 0.000 0.217 48 A C 2.135 179.711 177.584 -0.014 0.000 1.153 48 A CA 0.677 52.736 52.037 0.038 0.000 0.692 48 A CB -0.422 18.598 19.000 0.033 0.000 0.799 48 A HN 0.205 nan 8.150 nan 0.000 0.458 49 R N 0.074 120.517 120.500 -0.094 0.000 2.200 49 R HA -0.102 4.240 4.340 0.002 0.000 0.234 49 R C 0.762 176.909 176.300 -0.255 0.000 1.127 49 R CA 1.044 57.026 56.100 -0.197 0.000 0.989 49 R CB -0.787 29.330 30.300 -0.305 0.000 0.869 49 R HN 0.672 nan 8.270 nan 0.000 0.459 50 H N -0.321 118.752 119.070 0.005 0.000 2.539 50 H HA 0.147 4.704 4.556 0.002 0.000 0.267 50 H C 0.772 176.099 175.328 -0.000 0.000 0.982 50 H CA 0.719 56.768 56.048 0.002 0.000 1.146 50 H CB 0.257 30.018 29.762 -0.000 0.000 1.382 50 H HN 0.359 nan 8.280 nan 0.000 0.577 51 G N 1.029 109.870 108.800 0.070 0.000 2.248 51 G HA2 -0.217 3.744 3.960 0.002 0.000 0.263 51 G HA3 -0.217 3.744 3.960 0.002 0.000 0.263 51 G C -0.275 174.654 174.900 0.047 0.000 1.082 51 G CA 0.388 45.515 45.100 0.045 0.000 0.863 51 G HN 0.283 nan 8.290 nan 0.000 0.495 52 V N -0.544 119.404 119.914 0.055 0.000 3.130 52 V HA 0.599 4.720 4.120 0.002 0.000 0.310 52 V C 0.239 176.365 176.094 0.055 0.000 1.158 52 V CA -1.208 61.115 62.300 0.037 0.000 1.029 52 V CB 2.154 33.993 31.823 0.028 0.000 1.057 52 V HN 0.336 nan 8.190 nan 0.000 0.436 53 K N 1.874 122.314 120.400 0.066 0.000 2.205 53 K HA 0.786 5.107 4.320 0.002 0.000 0.279 53 K C -0.524 176.182 176.600 0.176 0.000 1.027 53 K CA -0.174 56.205 56.287 0.153 0.000 0.932 53 K CB 1.633 34.303 32.500 0.283 0.000 1.032 53 K HN 0.798 nan 8.250 nan 0.000 0.466 54 A N 1.763 124.705 122.820 0.202 0.000 2.475 54 A HA 0.651 4.972 4.320 0.002 0.000 0.301 54 A C -0.891 176.824 177.584 0.219 0.000 1.059 54 A CA -0.771 51.389 52.037 0.206 0.000 0.710 54 A CB 1.370 20.444 19.000 0.123 0.000 1.288 54 A HN 0.489 nan 8.150 nan 0.000 0.408 55 V N -0.316 119.742 119.914 0.239 0.000 2.962 55 V HA 0.718 4.840 4.120 0.002 0.000 0.313 55 V C -0.479 175.719 176.094 0.174 0.000 1.099 55 V CA -0.675 61.720 62.300 0.159 0.000 0.971 55 V CB 1.798 33.668 31.823 0.078 0.000 1.028 55 V HN 1.095 nan 8.190 nan 0.000 0.430 56 H N 2.441 121.547 119.070 0.060 0.000 2.469 56 H HA 0.586 5.143 4.556 0.002 0.000 0.342 56 H C -1.708 173.661 175.328 0.068 0.000 1.115 56 H CA -0.336 55.745 56.048 0.056 0.000 1.204 56 H CB 1.844 31.626 29.762 0.032 0.000 1.492 56 H HN 1.079 nan 8.280 nan 0.000 0.499 57 H N 5.986 124.685 119.070 -0.619 0.000 2.547 57 H HA 0.278 4.835 4.556 0.002 0.000 0.342 57 H C -2.120 172.816 175.328 -0.653 0.000 1.048 57 H CA -2.114 53.660 56.048 -0.457 0.000 1.204 57 H CB 1.943 31.552 29.762 -0.255 0.000 1.493 57 H HN 0.429 nan 8.280 nan 0.000 0.511 58 P HA 0.116 nan 4.420 nan 0.000 0.255 58 P C -0.316 176.994 177.300 0.016 0.000 1.357 58 P CA -0.080 62.937 63.100 -0.139 0.000 0.839 58 P CB -0.275 31.453 31.700 0.047 0.000 1.356 59 A N 1.198 124.103 122.820 0.142 0.000 2.591 59 A HA -0.056 4.265 4.320 0.002 0.000 0.244 59 A C 0.450 178.095 177.584 0.101 0.000 1.031 59 A CA 0.379 52.529 52.037 0.188 0.000 0.767 59 A CB -0.488 18.641 19.000 0.215 0.000 0.942 59 A HN 0.096 nan 8.150 nan 0.000 0.514 60 D N 2.870 123.373 120.400 0.172 0.000 2.352 60 D HA 0.225 4.867 4.640 0.002 0.000 0.245 60 D C 0.874 177.247 176.300 0.122 0.000 1.224 60 D CA -0.192 53.939 54.000 0.218 0.000 0.879 60 D CB 0.360 41.347 40.800 0.312 0.000 1.057 60 D HN 0.460 nan 8.370 nan 0.000 0.491 61 L N 2.742 124.003 121.223 0.062 0.000 2.633 61 L HA -0.056 4.285 4.340 0.002 0.000 0.235 61 L C 2.167 179.090 176.870 0.088 0.000 1.163 61 L CA 0.007 54.886 54.840 0.065 0.000 0.859 61 L CB -0.296 41.788 42.059 0.042 0.000 0.973 61 L HN 0.267 nan 8.230 nan 0.000 0.451 62 S N -0.702 115.062 115.700 0.108 0.000 2.419 62 S HA -0.128 4.344 4.470 0.002 0.000 0.233 62 S C 0.822 175.466 174.600 0.074 0.000 1.016 62 S CA 0.984 59.245 58.200 0.102 0.000 0.974 62 S CB -0.190 63.080 63.200 0.117 0.000 0.786 62 S HN 0.418 nan 8.310 nan 0.000 0.492 63 D N 0.562 120.999 120.400 0.062 0.000 2.453 63 D HA 0.265 4.907 4.640 0.002 0.000 0.238 63 D C 0.948 177.237 176.300 -0.018 0.000 1.088 63 D CA -0.354 53.663 54.000 0.029 0.000 0.854 63 D CB 1.452 42.283 40.800 0.050 0.000 1.076 63 D HN -0.103 nan 8.370 nan 0.000 0.533 64 V N 3.932 123.786 119.914 -0.099 0.000 2.392 64 V HA -0.245 3.876 4.120 0.002 0.000 0.249 64 V C 2.514 178.533 176.094 -0.125 0.000 1.059 64 V CA 2.190 64.354 62.300 -0.227 0.000 1.051 64 V CB -0.844 30.710 31.823 -0.448 0.000 0.658 64 V HN 0.679 nan 8.190 nan 0.000 0.455 65 A N -0.686 122.096 122.820 -0.063 0.000 1.933 65 A HA -0.279 4.042 4.320 0.002 0.000 0.218 65 A C 2.222 179.811 177.584 0.009 0.000 1.175 65 A CA 1.913 53.934 52.037 -0.026 0.000 0.628 65 A CB -0.444 18.552 19.000 -0.007 0.000 0.814 65 A HN 0.634 nan 8.150 nan 0.000 0.444 66 Q N -0.516 119.303 119.800 0.031 0.000 2.119 66 Q HA -0.080 4.262 4.340 0.002 0.000 0.201 66 Q C 2.033 178.071 176.000 0.064 0.000 0.972 66 Q CA 1.379 57.230 55.803 0.080 0.000 0.847 66 Q CB -0.337 28.463 28.738 0.104 0.000 0.903 66 Q HN 0.765 nan 8.270 nan 0.000 0.433 67 I N 1.027 121.624 120.570 0.045 0.000 2.163 67 I HA -0.299 3.873 4.170 0.002 0.000 0.243 67 I C 2.004 178.198 176.117 0.128 0.000 1.085 67 I CA 1.415 62.769 61.300 0.091 0.000 1.347 67 I CB -0.437 37.609 38.000 0.076 0.000 1.044 67 I HN 0.234 nan 8.210 nan 0.000 0.408 68 E N 1.198 121.420 120.200 0.038 0.000 2.085 68 E HA -0.230 4.121 4.350 0.002 0.000 0.194 68 E C 2.361 178.980 176.600 0.031 0.000 0.994 68 E CA 1.389 57.809 56.400 0.033 0.000 0.801 68 E CB -0.261 29.427 29.700 -0.019 0.000 0.743 68 E HN 0.553 nan 8.360 nan 0.000 0.453 69 A N 1.318 124.140 122.820 0.002 0.000 1.933 69 A HA -0.164 4.158 4.320 0.002 0.000 0.218 69 A C 2.173 179.601 177.584 -0.259 0.000 1.175 69 A CA 1.018 53.039 52.037 -0.027 0.000 0.628 69 A CB -0.515 18.536 19.000 0.086 0.000 0.814 69 A HN 0.228 nan 8.150 nan 0.000 0.444 70 L N -1.143 119.808 121.223 -0.453 0.000 1.989 70 L HA -0.124 4.217 4.340 0.002 0.000 0.211 70 L C 2.175 178.741 176.870 -0.508 0.000 1.071 70 L CA 2.161 56.506 54.840 -0.826 0.000 0.749 70 L CB -0.948 40.787 42.059 -0.540 0.000 0.890 70 L HN 0.350 nan 8.230 nan 0.000 0.431 71 F N -0.130 119.689 119.950 -0.218 0.000 2.216 71 F HA -0.102 4.426 4.527 0.002 0.000 0.300 71 F C 2.476 178.216 175.800 -0.099 0.000 1.085 71 F CA 1.229 59.152 58.000 -0.127 0.000 1.326 71 F CB -1.037 37.905 39.000 -0.096 0.000 1.027 71 F HN 0.226 nan 8.300 nan 0.000 0.497 72 A N -0.144 122.696 122.820 0.033 0.000 1.930 72 A HA -0.124 4.198 4.320 0.002 0.000 0.217 72 A C 2.087 179.653 177.584 -0.031 0.000 1.175 72 A CA 1.304 53.347 52.037 0.009 0.000 0.627 72 A CB -0.996 18.008 19.000 0.006 0.000 0.815 72 A HN 0.355 nan 8.150 nan 0.000 0.443 73 L N -0.088 121.084 121.223 -0.084 0.000 2.046 73 L HA -0.087 4.255 4.340 0.002 0.000 0.208 73 L C 2.591 179.406 176.870 -0.091 0.000 1.077 73 L CA 2.268 57.060 54.840 -0.080 0.000 0.747 73 L CB -0.672 41.350 42.059 -0.061 0.000 0.896 73 L HN 0.320 nan 8.230 nan 0.000 0.432 74 A N -0.918 121.842 122.820 -0.100 0.000 1.933 74 A HA -0.244 4.078 4.320 0.002 0.000 0.218 74 A C 2.222 179.827 177.584 0.034 0.000 1.175 74 A CA 1.809 53.834 52.037 -0.021 0.000 0.628 74 A CB -0.664 18.287 19.000 -0.083 0.000 0.814 74 A HN 0.555 nan 8.150 nan 0.000 0.444 75 E N -0.256 119.957 120.200 0.022 0.000 2.047 75 E HA -0.190 4.162 4.350 0.002 0.000 0.191 75 E C 2.281 178.884 176.600 0.004 0.000 0.987 75 E CA 1.598 58.020 56.400 0.037 0.000 0.799 75 E CB -0.171 29.554 29.700 0.041 0.000 0.752 75 E HN 0.740 nan 8.360 nan 0.000 0.449 76 R N 0.199 120.681 120.500 -0.031 0.000 2.090 76 R HA -0.087 4.254 4.340 0.002 0.000 0.228 76 R C 2.009 178.240 176.300 -0.114 0.000 1.110 76 R CA 1.591 57.659 56.100 -0.054 0.000 0.973 76 R CB -0.222 30.049 30.300 -0.048 0.000 0.869 76 R HN 0.009 nan 8.270 nan 0.000 0.440 77 E N 0.161 120.238 120.200 -0.205 0.000 2.046 77 E HA -0.084 4.267 4.350 0.002 0.000 0.190 77 E C 0.583 176.876 176.600 -0.510 0.000 0.982 77 E CA 1.403 57.521 56.400 -0.471 0.000 0.800 77 E CB 0.083 29.329 29.700 -0.757 0.000 0.756 77 E HN 0.452 nan 8.360 nan 0.000 0.449 78 F N -2.031 117.912 119.950 -0.011 0.000 2.798 78 F HA 0.398 4.927 4.527 0.003 0.000 0.328 78 F C 1.245 177.042 175.800 -0.005 0.000 1.098 78 F CA 0.291 58.286 58.000 -0.010 0.000 1.172 78 F CB 1.338 40.329 39.000 -0.014 0.000 1.072 78 F HN 0.167 nan 8.300 nan 0.000 0.555 79 G N 0.437 109.320 108.800 0.138 0.000 2.143 79 G HA2 0.189 4.151 3.960 0.002 0.000 0.249 79 G HA3 0.189 4.151 3.960 0.002 0.000 0.249 79 G C 0.612 175.572 174.900 0.101 0.000 0.981 79 G CA 0.159 45.316 45.100 0.095 0.000 0.665 79 G HN 1.223 nan 8.290 nan 0.000 0.528 80 G N -2.799 106.078 108.800 0.128 0.000 2.423 80 G HA2 0.371 4.333 3.960 0.002 0.000 0.684 80 G HA3 0.371 4.333 3.960 0.002 0.000 0.684 80 G C -0.632 174.340 174.900 0.121 0.000 1.309 80 G CA -0.037 45.134 45.100 0.117 0.000 0.950 80 G HN 1.440 nan 8.290 nan 0.000 0.587 81 V N 1.490 121.480 119.914 0.127 0.000 2.383 81 V HA 0.371 4.493 4.120 0.002 0.000 0.275 81 V C 0.481 176.648 176.094 0.122 0.000 1.036 81 V CA -0.051 62.315 62.300 0.109 0.000 0.889 81 V CB 1.533 33.442 31.823 0.144 0.000 0.985 81 V HN 0.766 nan 8.190 nan 0.000 0.459 82 D N 3.812 124.286 120.400 0.122 0.000 2.240 82 D HA 0.183 4.824 4.640 0.002 0.000 0.206 82 D C 0.374 176.820 176.300 0.243 0.000 0.963 82 D CA 1.147 55.285 54.000 0.229 0.000 0.863 82 D CB 0.961 41.910 40.800 0.250 0.000 0.973 82 D HN 0.412 nan 8.370 nan 0.000 0.501 83 I N 1.636 122.298 120.570 0.152 0.000 2.439 83 I HA 0.175 4.346 4.170 0.002 0.000 0.285 83 I C -1.145 175.000 176.117 0.047 0.000 1.021 83 I CA -0.854 60.502 61.300 0.094 0.000 1.091 83 I CB 2.525 40.592 38.000 0.111 0.000 1.242 83 I HN -0.210 nan 8.210 nan 0.000 0.439 84 L N 8.683 129.925 121.223 0.032 0.000 2.287 84 L HA 0.590 4.932 4.340 0.002 0.000 0.287 84 L C -0.860 176.020 176.870 0.017 0.000 1.022 84 L CA -0.334 54.535 54.840 0.049 0.000 0.814 84 L CB 1.541 43.662 42.059 0.105 0.000 1.217 84 L HN 0.313 nan 8.230 nan 0.000 0.420 85 V N 5.382 125.304 119.914 0.014 0.000 2.311 85 V HA 0.396 4.517 4.120 0.002 0.000 0.275 85 V C -0.084 176.017 176.094 0.012 0.000 1.022 85 V CA -0.686 61.616 62.300 0.004 0.000 0.830 85 V CB 0.829 32.653 31.823 0.002 0.000 1.012 85 V HN 0.711 nan 8.190 nan 0.000 0.452 86 N N 4.196 122.902 118.700 0.009 0.000 2.508 86 N HA 0.092 4.834 4.740 0.002 0.000 0.253 86 N C 0.727 176.238 175.510 0.000 0.000 1.145 86 N CA 0.125 53.183 53.050 0.013 0.000 0.973 86 N CB 0.839 39.331 38.487 0.007 0.000 1.305 86 N HN 0.776 nan 8.380 nan 0.000 0.506 87 N N 1.363 120.066 118.700 0.005 0.000 2.516 87 N HA 0.061 4.802 4.740 0.002 0.000 0.197 87 N C 0.215 175.734 175.510 0.014 0.000 1.064 87 N CA -0.181 52.874 53.050 0.009 0.000 0.866 87 N CB 0.262 38.758 38.487 0.014 0.000 1.255 87 N HN 0.385 nan 8.380 nan 0.000 0.447 88 A N -0.116 122.706 122.820 0.003 0.000 2.587 88 A HA 0.483 4.804 4.320 0.002 0.000 0.235 88 A C 0.542 178.141 177.584 0.026 0.000 1.044 88 A CA 0.800 52.837 52.037 0.000 0.000 0.754 88 A CB -0.576 18.402 19.000 -0.037 0.000 0.968 88 A HN 0.471 nan 8.150 nan 0.000 0.509 89 G N 0.582 109.418 108.800 0.060 0.000 2.667 89 G HA2 0.592 4.553 3.960 0.002 0.000 0.294 89 G HA3 0.592 4.553 3.960 0.002 0.000 0.294 89 G C -0.813 174.182 174.900 0.159 0.000 1.467 89 G CA -0.113 45.048 45.100 0.101 0.000 0.852 89 G HN 1.487 nan 8.290 nan 0.000 0.521 90 I N -2.199 118.492 120.570 0.202 0.000 3.145 90 I HA 0.938 5.109 4.170 0.002 0.000 0.313 90 I C -1.014 175.284 176.117 0.302 0.000 1.122 90 I CA -1.375 60.058 61.300 0.221 0.000 0.987 90 I CB 2.543 40.655 38.000 0.188 0.000 1.236 90 I HN 0.526 nan 8.210 nan 0.000 0.453 91 Q N 1.896 121.831 119.800 0.224 0.000 2.397 91 Q HA 0.526 4.867 4.340 0.002 0.000 0.275 91 Q C -1.727 174.398 176.000 0.208 0.000 1.090 91 Q CA -0.488 55.418 55.803 0.171 0.000 0.809 91 Q CB 1.599 30.316 28.738 -0.035 0.000 1.362 91 Q HN 0.776 nan 8.270 nan 0.000 0.431 92 H N 2.340 121.489 119.070 0.132 0.000 2.947 92 H HA 0.539 5.096 4.556 0.002 0.000 0.354 92 H C -1.702 173.678 175.328 0.086 0.000 1.085 92 H CA -0.400 55.675 56.048 0.045 0.000 1.253 92 H CB 1.387 31.113 29.762 -0.061 0.000 1.757 92 H HN 0.478 nan 8.280 nan 0.000 0.523 93 V N 3.828 123.510 119.914 -0.387 0.000 2.384 93 V HA 0.764 4.885 4.120 0.002 0.000 0.287 93 V C -0.136 175.838 176.094 -0.200 0.000 1.020 93 V CA -0.198 62.029 62.300 -0.123 0.000 0.850 93 V CB 0.765 32.545 31.823 -0.073 0.000 0.987 93 V HN 0.885 nan 8.190 nan 0.000 0.436 94 A N 6.483 129.355 122.820 0.087 0.000 2.594 94 A HA 0.875 5.196 4.320 0.002 0.000 0.296 94 A C -3.251 174.510 177.584 0.295 0.000 1.061 94 A CA -1.324 50.783 52.037 0.117 0.000 0.689 94 A CB 1.817 20.834 19.000 0.028 0.000 1.280 94 A HN 0.559 nan 8.150 nan 0.000 0.406 95 P HA 0.143 nan 4.420 nan 0.000 0.269 95 P C 1.195 178.655 177.300 0.266 0.000 1.215 95 P CA -0.071 63.144 63.100 0.192 0.000 0.780 95 P CB 0.766 32.537 31.700 0.119 0.000 0.898 96 V N 2.369 122.404 119.914 0.201 0.000 2.380 96 V HA -0.234 3.888 4.120 0.002 0.000 0.251 96 V C 1.922 178.106 176.094 0.151 0.000 1.063 96 V CA 2.411 64.809 62.300 0.164 0.000 1.055 96 V CB -0.929 30.917 31.823 0.039 0.000 0.657 96 V HN 0.713 nan 8.190 nan 0.000 0.455 97 E N -1.273 118.990 120.200 0.105 0.000 2.502 97 E HA -0.135 4.216 4.350 0.002 0.000 0.194 97 E C 1.225 177.880 176.600 0.093 0.000 1.062 97 E CA 0.498 56.942 56.400 0.072 0.000 0.867 97 E CB -0.062 29.661 29.700 0.039 0.000 0.888 97 E HN 0.611 nan 8.360 nan 0.000 0.510 98 Q N 0.044 119.927 119.800 0.137 0.000 2.159 98 Q HA 0.215 4.556 4.340 0.002 0.000 0.217 98 Q C -0.674 175.422 176.000 0.159 0.000 0.818 98 Q CA -0.346 55.529 55.803 0.119 0.000 1.008 98 Q CB 0.028 28.821 28.738 0.091 0.000 1.148 98 Q HN 0.190 nan 8.270 nan 0.000 0.491 99 F N 3.602 123.606 119.950 0.091 0.000 2.472 99 F HA 0.244 4.773 4.527 0.002 0.000 0.364 99 F C -1.849 174.004 175.800 0.090 0.000 1.090 99 F CA -2.083 56.000 58.000 0.138 0.000 1.188 99 F CB 0.861 39.964 39.000 0.172 0.000 1.105 99 F HN -0.100 nan 8.300 nan 0.000 0.536 100 P HA -0.029 nan 4.420 nan 0.000 0.268 100 P C 0.436 177.825 177.300 0.149 0.000 1.204 100 P CA -0.151 62.929 63.100 -0.033 0.000 0.768 100 P CB 0.671 32.236 31.700 -0.224 0.000 0.842 101 L N 3.147 124.452 121.223 0.136 0.000 2.046 101 L HA -0.200 4.142 4.340 0.002 0.000 0.208 101 L C 2.252 179.248 176.870 0.209 0.000 1.077 101 L CA 2.013 56.962 54.840 0.182 0.000 0.747 101 L CB -1.526 40.592 42.059 0.099 0.000 0.896 101 L HN 0.497 nan 8.230 nan 0.000 0.432 102 E N -1.069 119.199 120.200 0.114 0.000 2.153 102 E HA -0.159 4.193 4.350 0.002 0.000 0.194 102 E C 2.005 178.667 176.600 0.103 0.000 0.988 102 E CA 1.748 58.204 56.400 0.094 0.000 0.811 102 E CB -0.536 29.187 29.700 0.039 0.000 0.746 102 E HN 0.311 nan 8.360 nan 0.000 0.466 103 S N 0.136 115.877 115.700 0.068 0.000 2.371 103 S HA -0.092 4.380 4.470 0.002 0.000 0.224 103 S C 1.300 176.123 174.600 0.371 0.000 1.029 103 S CA 0.841 59.087 58.200 0.076 0.000 0.978 103 S CB -0.720 62.274 63.200 -0.344 0.000 0.833 103 S HN 0.560 nan 8.310 nan 0.000 0.466 104 W N 3.004 124.531 121.300 0.378 0.000 2.333 104 W HA -0.199 4.462 4.660 0.003 0.000 0.316 104 W C 1.147 177.747 176.519 0.136 0.000 1.215 104 W CA 1.822 59.318 57.345 0.251 0.000 1.278 104 W CB -0.591 28.953 29.460 0.140 0.000 1.154 104 W HN 0.262 nan 8.180 nan 0.000 0.486 105 D N 0.407 120.971 120.400 0.274 0.000 2.117 105 D HA -0.196 4.446 4.640 0.002 0.000 0.197 105 D C 1.924 178.247 176.300 0.039 0.000 0.987 105 D CA 2.009 56.100 54.000 0.150 0.000 0.829 105 D CB -0.395 40.521 40.800 0.194 0.000 0.961 105 D HN 0.143 nan 8.370 nan 0.000 0.460 106 K N 0.504 120.945 120.400 0.068 0.000 2.057 106 K HA -0.057 4.265 4.320 0.002 0.000 0.206 106 K C 1.940 178.559 176.600 0.032 0.000 1.050 106 K CA 0.671 56.994 56.287 0.061 0.000 0.935 106 K CB -0.116 32.432 32.500 0.079 0.000 0.715 106 K HN -0.032 nan 8.250 nan 0.000 0.439 107 I N 1.286 121.863 120.570 0.012 0.000 2.179 107 I HA -0.240 3.932 4.170 0.002 0.000 0.242 107 I C 2.093 178.118 176.117 -0.154 0.000 1.088 107 I CA 1.045 62.331 61.300 -0.023 0.000 1.357 107 I CB -0.937 37.084 38.000 0.035 0.000 1.051 107 I HN 0.171 nan 8.210 nan 0.000 0.409 108 I N 1.367 121.748 120.570 -0.314 0.000 2.208 108 I HA -0.245 3.926 4.170 0.002 0.000 0.245 108 I C 2.823 178.866 176.117 -0.123 0.000 1.097 108 I CA 1.617 62.724 61.300 -0.320 0.000 1.363 108 I CB -1.606 36.127 38.000 -0.445 0.000 1.051 108 I HN 0.123 nan 8.210 nan 0.000 0.413 109 A N 0.325 123.114 122.820 -0.051 0.000 1.902 109 A HA -0.157 4.164 4.320 0.002 0.000 0.217 109 A C 2.440 180.054 177.584 0.050 0.000 1.181 109 A CA 1.363 53.419 52.037 0.032 0.000 0.623 109 A CB -0.643 18.393 19.000 0.061 0.000 0.818 109 A HN 0.411 nan 8.150 nan 0.000 0.443 110 L N -0.916 120.326 121.223 0.031 0.000 2.145 110 L HA -0.007 4.334 4.340 0.002 0.000 0.201 110 L C 1.864 178.739 176.870 0.009 0.000 1.075 110 L CA 1.107 55.973 54.840 0.043 0.000 0.773 110 L CB -0.391 41.705 42.059 0.061 0.000 0.936 110 L HN 0.480 nan 8.230 nan 0.000 0.451 111 N N -0.619 118.063 118.700 -0.031 0.000 2.457 111 N HA -0.121 4.620 4.740 0.002 0.000 0.180 111 N C 1.282 176.732 175.510 -0.101 0.000 1.050 111 N CA 0.646 53.647 53.050 -0.081 0.000 0.906 111 N CB 0.633 39.031 38.487 -0.149 0.000 0.968 111 N HN 0.218 nan 8.380 nan 0.000 0.445 112 L N -0.840 120.333 121.223 -0.083 0.000 2.738 112 L HA 0.277 4.618 4.340 0.002 0.000 0.175 112 L C 1.840 178.697 176.870 -0.023 0.000 1.125 112 L CA 1.013 55.808 54.840 -0.075 0.000 0.857 112 L CB -0.417 41.573 42.059 -0.114 0.000 1.300 112 L HN -0.248 nan 8.230 nan 0.000 0.499 113 S N 0.581 116.281 115.700 0.000 0.000 2.382 113 S HA -0.055 4.416 4.470 0.002 0.000 0.228 113 S C 1.976 176.626 174.600 0.083 0.000 1.027 113 S CA 1.169 59.397 58.200 0.047 0.000 0.991 113 S CB -0.509 62.760 63.200 0.114 0.000 0.823 113 S HN 0.604 nan 8.310 nan 0.000 0.469 114 A N 0.998 123.892 122.820 0.123 0.000 2.019 114 A HA -0.012 4.310 4.320 0.002 0.000 0.219 114 A C 2.241 179.863 177.584 0.064 0.000 1.164 114 A CA 1.134 53.258 52.037 0.146 0.000 0.644 114 A CB -0.666 18.401 19.000 0.113 0.000 0.805 114 A HN 0.355 nan 8.150 nan 0.000 0.449 115 V N -0.983 118.948 119.914 0.028 0.000 2.307 115 V HA -0.225 3.896 4.120 0.002 0.000 0.245 115 V C 2.255 178.340 176.094 -0.016 0.000 1.045 115 V CA 2.026 64.328 62.300 0.004 0.000 1.024 115 V CB -1.033 30.784 31.823 -0.010 0.000 0.651 115 V HN 0.678 nan 8.190 nan 0.000 0.449 116 F N 1.129 120.974 119.950 -0.175 0.000 2.095 116 F HA -0.214 4.314 4.527 0.002 0.000 0.298 116 F C 2.567 178.207 175.800 -0.268 0.000 1.104 116 F CA 2.007 59.859 58.000 -0.247 0.000 1.232 116 F CB -0.768 38.029 39.000 -0.338 0.000 0.987 116 F HN 0.251 nan 8.300 nan 0.000 0.475 117 H N 0.023 118.824 119.070 -0.449 0.000 2.319 117 H HA -0.077 4.481 4.556 0.002 0.000 0.299 117 H C 2.572 177.606 175.328 -0.490 0.000 1.092 117 H CA 1.346 57.069 56.048 -0.543 0.000 1.302 117 H CB -1.290 28.326 29.762 -0.242 0.000 1.373 117 H HN 0.456 nan 8.280 nan 0.000 0.497 118 G N 0.145 108.825 108.800 -0.200 0.000 2.446 118 G HA2 -0.284 3.678 3.960 0.002 0.000 0.217 118 G HA3 -0.284 3.678 3.960 0.002 0.000 0.217 118 G C 1.864 176.508 174.900 -0.426 0.000 1.168 118 G CA 1.672 46.608 45.100 -0.272 0.000 0.771 118 G HN 0.373 nan 8.290 nan 0.000 0.551 119 T N 1.062 115.449 114.554 -0.278 0.000 2.684 119 T HA -0.158 4.194 4.350 0.002 0.000 0.267 119 T C 2.417 176.933 174.700 -0.306 0.000 1.036 119 T CA 1.675 63.639 62.100 -0.228 0.000 1.148 119 T CB -0.217 68.570 68.868 -0.134 0.000 0.863 119 T HN 0.616 nan 8.240 nan 0.000 0.436 120 R N 1.132 121.370 120.500 -0.438 0.000 2.120 120 R HA 0.040 4.382 4.340 0.002 0.000 0.234 120 R C 2.227 178.306 176.300 -0.368 0.000 1.123 120 R CA 1.326 57.185 56.100 -0.403 0.000 0.975 120 R CB -0.702 29.249 30.300 -0.581 0.000 0.866 120 R HN 0.336 nan 8.270 nan 0.000 0.446 121 L N 0.368 121.273 121.223 -0.529 0.000 2.240 121 L HA 0.091 4.432 4.340 0.002 0.000 0.211 121 L C 2.615 179.196 176.870 -0.481 0.000 1.106 121 L CA 0.939 55.425 54.840 -0.591 0.000 0.793 121 L CB -0.207 41.241 42.059 -1.018 0.000 0.927 121 L HN 0.394 nan 8.230 nan 0.000 0.446 122 A N -0.679 121.869 122.820 -0.453 0.000 1.997 122 A HA -0.042 4.280 4.320 0.002 0.000 0.212 122 A C 2.039 179.573 177.584 -0.085 0.000 1.178 122 A CA 0.364 52.315 52.037 -0.143 0.000 0.698 122 A CB -0.255 18.748 19.000 0.005 0.000 0.842 122 A HN 0.244 nan 8.150 nan 0.000 0.458 123 L N 0.675 121.822 121.223 -0.127 0.000 2.046 123 L HA 0.012 4.353 4.340 0.002 0.000 0.208 123 L C -0.901 175.933 176.870 -0.059 0.000 1.077 123 L CA 2.084 56.871 54.840 -0.087 0.000 0.747 123 L CB -1.170 40.833 42.059 -0.095 0.000 0.896 123 L HN 0.130 nan 8.230 nan 0.000 0.432 124 P HA -0.114 nan 4.420 nan 0.000 0.215 124 P C 1.613 178.905 177.300 -0.014 0.000 1.153 124 P CA 1.847 64.924 63.100 -0.038 0.000 0.853 124 P CB -0.369 31.305 31.700 -0.043 0.000 0.788 125 G N -1.152 107.647 108.800 -0.002 0.000 2.408 125 G HA2 -0.214 3.748 3.960 0.002 0.000 0.217 125 G HA3 -0.214 3.748 3.960 0.002 0.000 0.217 125 G C 1.486 176.410 174.900 0.039 0.000 1.150 125 G CA 0.685 45.800 45.100 0.026 0.000 0.776 125 G HN 0.187 nan 8.290 nan 0.000 0.542 126 M N -0.079 119.540 119.600 0.031 0.000 2.065 126 M HA -0.053 4.429 4.480 0.002 0.000 0.259 126 M C 2.804 179.117 176.300 0.022 0.000 1.069 126 M CA 1.399 56.720 55.300 0.035 0.000 1.110 126 M CB -0.294 32.298 32.600 -0.014 0.000 1.328 126 M HN 0.117 nan 8.290 nan 0.000 0.405 127 R N 0.047 120.544 120.500 -0.005 0.000 2.083 127 R HA -0.145 4.197 4.340 0.002 0.000 0.237 127 R C 2.300 178.608 176.300 0.013 0.000 1.137 127 R CA 1.722 57.818 56.100 -0.006 0.000 0.951 127 R CB -0.647 29.642 30.300 -0.019 0.000 0.851 127 R HN 0.411 nan 8.270 nan 0.000 0.434 128 A N 0.933 123.763 122.820 0.016 0.000 1.969 128 A HA -0.127 4.194 4.320 0.002 0.000 0.218 128 A C 1.800 179.405 177.584 0.034 0.000 1.169 128 A CA 1.139 53.188 52.037 0.020 0.000 0.635 128 A CB -0.168 18.842 19.000 0.017 0.000 0.810 128 A HN 0.232 nan 8.150 nan 0.000 0.445 129 R N -1.536 118.995 120.500 0.052 0.000 2.359 129 R HA 0.110 4.451 4.340 0.002 0.000 0.231 129 R C 0.363 176.723 176.300 0.100 0.000 0.913 129 R CA 0.354 56.495 56.100 0.069 0.000 1.075 129 R CB 0.010 30.357 30.300 0.079 0.000 1.087 129 R HN 0.509 nan 8.270 nan 0.000 0.515 130 N N -0.345 118.410 118.700 0.091 0.000 2.776 130 N HA -0.219 4.522 4.740 0.002 0.000 0.250 130 N C -1.643 173.994 175.510 0.212 0.000 1.112 130 N CA 1.066 54.179 53.050 0.106 0.000 0.733 130 N CB -0.813 37.726 38.487 0.085 0.000 1.097 130 N HN 0.491 nan 8.380 nan 0.000 0.558 131 W N -1.170 120.115 121.300 -0.026 0.000 3.700 131 W HA 0.565 5.227 4.660 0.003 0.000 0.279 131 W C -0.566 175.933 176.519 -0.033 0.000 1.270 131 W CA 0.181 57.507 57.345 -0.032 0.000 1.216 131 W CB 0.638 30.078 29.460 -0.034 0.000 1.292 131 W HN 0.414 nan 8.180 nan 0.000 0.557 132 G N 3.483 111.914 108.800 -0.615 0.000 2.547 132 G HA2 0.671 4.633 3.960 0.002 0.000 0.291 132 G HA3 0.671 4.633 3.960 0.002 0.000 0.291 132 G C -2.209 172.183 174.900 -0.847 0.000 1.471 132 G CA -1.170 43.618 45.100 -0.520 0.000 0.798 132 G HN 0.278 nan 8.290 nan 0.000 0.504 133 R N 0.188 120.380 120.500 -0.514 0.000 2.515 133 R HA 0.445 4.787 4.340 0.002 0.000 0.291 133 R C -1.142 175.043 176.300 -0.192 0.000 1.046 133 R CA -0.657 55.208 56.100 -0.392 0.000 0.914 133 R CB 1.756 31.849 30.300 -0.344 0.000 1.191 133 R HN 0.514 nan 8.270 nan 0.000 0.435 134 I N 4.692 125.157 120.570 -0.174 0.000 2.355 134 I HA 0.404 4.575 4.170 0.002 0.000 0.288 134 I C -0.306 175.743 176.117 -0.113 0.000 0.999 134 I CA -0.758 60.476 61.300 -0.109 0.000 1.163 134 I CB 1.260 39.201 38.000 -0.099 0.000 1.316 134 I HN 0.365 nan 8.210 nan 0.000 0.454 135 I N 6.166 126.687 120.570 -0.081 0.000 2.410 135 I HA 0.284 4.456 4.170 0.002 0.000 0.286 135 I C -0.314 175.769 176.117 -0.057 0.000 1.009 135 I CA -0.153 61.097 61.300 -0.083 0.000 1.111 135 I CB 1.276 39.235 38.000 -0.068 0.000 1.262 135 I HN 0.467 nan 8.210 nan 0.000 0.443 136 N N 6.506 125.166 118.700 -0.067 0.000 2.426 136 N HA 0.419 5.160 4.740 0.002 0.000 0.275 136 N C -0.801 174.679 175.510 -0.050 0.000 1.019 136 N CA -0.742 52.276 53.050 -0.054 0.000 0.941 136 N CB 1.382 39.830 38.487 -0.065 0.000 1.123 136 N HN 0.354 nan 8.380 nan 0.000 0.486 137 I N 2.859 123.408 120.570 -0.034 0.000 2.278 137 I HA 0.146 4.317 4.170 0.002 0.000 0.296 137 I C 1.028 177.115 176.117 -0.049 0.000 1.121 137 I CA 0.069 61.354 61.300 -0.025 0.000 1.267 137 I CB -0.638 37.362 38.000 0.001 0.000 1.447 137 I HN 0.620 nan 8.210 nan 0.000 0.509 138 A N 5.058 127.836 122.820 -0.071 0.000 3.909 138 A HA 0.718 5.040 4.320 0.002 0.000 0.180 138 A C 0.586 178.105 177.584 -0.108 0.000 1.812 138 A CA 0.181 52.151 52.037 -0.112 0.000 1.557 138 A CB 0.394 19.319 19.000 -0.125 0.000 1.216 138 A HN 0.593 nan 8.150 nan 0.000 0.386 139 S N -3.861 111.754 115.700 -0.141 0.000 2.686 139 S HA 0.258 4.729 4.470 0.002 0.000 0.273 139 S C 0.559 174.973 174.600 -0.310 0.000 1.060 139 S CA 0.148 58.244 58.200 -0.174 0.000 0.845 139 S CB 0.406 63.578 63.200 -0.046 0.000 1.086 139 S HN 1.769 nan 8.310 nan 0.000 0.461 140 V N 1.133 120.709 119.914 -0.563 0.000 2.546 140 V HA -0.097 4.024 4.120 0.002 0.000 0.254 140 V C 1.801 177.527 176.094 -0.614 0.000 1.076 140 V CA 2.070 63.901 62.300 -0.783 0.000 1.087 140 V CB -1.272 29.575 31.823 -1.627 0.000 0.674 140 V HN 0.889 nan 8.190 nan 0.000 0.470 141 H N 1.044 119.919 119.070 -0.326 0.000 2.556 141 H HA 0.218 4.775 4.556 0.002 0.000 0.268 141 H C 2.165 177.469 175.328 -0.039 0.000 0.996 141 H CA 0.879 56.885 56.048 -0.069 0.000 1.157 141 H CB -0.054 29.788 29.762 0.134 0.000 1.355 141 H HN 0.618 nan 8.280 nan 0.000 0.597 142 G N -0.421 108.281 108.800 -0.163 0.000 2.880 142 G HA2 0.081 4.042 3.960 0.002 0.000 0.209 142 G HA3 0.081 4.042 3.960 0.002 0.000 0.209 142 G C 1.423 175.779 174.900 -0.908 0.000 1.157 142 G CA -0.031 44.816 45.100 -0.420 0.000 0.779 142 G HN 0.284 nan 8.290 nan 0.000 0.539 143 L N -0.559 120.350 121.223 -0.523 0.000 2.730 143 L HA 0.311 4.653 4.340 0.002 0.000 0.236 143 L C 0.527 177.387 176.870 -0.016 0.000 1.061 143 L CA 0.081 54.725 54.840 -0.327 0.000 0.898 143 L CB 1.014 42.959 42.059 -0.191 0.000 1.270 143 L HN 0.113 nan 8.230 nan 0.000 0.500 144 V N -3.664 116.318 119.914 0.113 0.000 3.158 144 V HA 0.928 5.050 4.120 0.002 0.000 0.311 144 V C -0.106 176.219 176.094 0.385 0.000 1.181 144 V CA -0.512 61.941 62.300 0.255 0.000 1.054 144 V CB 1.164 33.106 31.823 0.199 0.000 1.085 144 V HN -0.017 nan 8.190 nan 0.000 0.446 145 G N 0.032 109.016 108.800 0.306 0.000 2.491 145 G HA2 0.688 4.649 3.960 0.002 0.000 0.327 145 G HA3 0.688 4.649 3.960 0.002 0.000 0.327 145 G C -0.705 174.406 174.900 0.351 0.000 1.189 145 G CA -0.559 44.712 45.100 0.285 0.000 0.956 145 G HN 1.021 nan 8.290 nan 0.000 0.491 146 S N -1.253 114.597 115.700 0.250 0.000 2.595 146 S HA 0.637 5.108 4.470 0.002 0.000 0.281 146 S C 0.140 174.814 174.600 0.123 0.000 1.117 146 S CA -0.605 57.733 58.200 0.230 0.000 0.873 146 S CB 1.720 65.100 63.200 0.299 0.000 1.108 146 S HN 1.057 nan 8.310 nan 0.000 0.477 147 T N -0.488 114.139 114.554 0.120 0.000 2.932 147 T HA 0.472 4.824 4.350 0.002 0.000 0.312 147 T C 1.333 176.095 174.700 0.104 0.000 1.071 147 T CA 0.407 62.567 62.100 0.099 0.000 1.128 147 T CB 0.345 69.266 68.868 0.089 0.000 0.984 147 T HN 1.592 nan 8.240 nan 0.000 0.549 148 G N 2.134 111.007 108.800 0.122 0.000 2.184 148 G HA2 -0.278 3.684 3.960 0.002 0.000 0.264 148 G HA3 -0.278 3.684 3.960 0.002 0.000 0.264 148 G C 0.332 175.375 174.900 0.239 0.000 0.975 148 G CA 0.390 45.595 45.100 0.175 0.000 0.642 148 G HN 0.816 nan 8.290 nan 0.000 0.536 149 K N 0.248 120.735 120.400 0.145 0.000 2.861 149 K HA 0.634 4.955 4.320 0.002 0.000 0.210 149 K C 2.076 178.717 176.600 0.067 0.000 1.112 149 K CA 0.283 56.642 56.287 0.121 0.000 1.076 149 K CB 0.431 32.885 32.500 -0.075 0.000 0.853 149 K HN 0.354 nan 8.250 nan 0.000 0.463 150 A N 1.363 124.175 122.820 -0.013 0.000 1.869 150 A HA -0.279 4.043 4.320 0.002 0.000 0.218 150 A C 2.300 179.828 177.584 -0.094 0.000 1.203 150 A CA 2.505 54.485 52.037 -0.096 0.000 0.638 150 A CB -0.610 18.270 19.000 -0.200 0.000 0.831 150 A HN 0.443 nan 8.150 nan 0.000 0.450 151 A N -2.291 120.306 122.820 -0.371 0.000 1.898 151 A HA -0.033 4.288 4.320 0.002 0.000 0.216 151 A C 2.184 179.629 177.584 -0.231 0.000 1.181 151 A CA 1.650 53.405 52.037 -0.470 0.000 0.620 151 A CB -0.781 17.963 19.000 -0.426 0.000 0.819 151 A HN 0.745 nan 8.150 nan 0.000 0.442 152 Y N 0.586 120.813 120.300 -0.121 0.000 2.145 152 Y HA -0.179 4.372 4.550 0.002 0.000 0.286 152 Y C 2.382 178.248 175.900 -0.057 0.000 1.145 152 Y CA 2.071 60.135 58.100 -0.060 0.000 1.148 152 Y CB -0.265 38.197 38.460 0.003 0.000 0.981 152 Y HN 0.067 nan 8.280 nan 0.000 0.507 153 V N 0.505 120.505 119.914 0.142 0.000 2.343 153 V HA -0.354 3.767 4.120 0.002 0.000 0.247 153 V C 2.660 178.778 176.094 0.040 0.000 1.051 153 V CA 1.775 64.149 62.300 0.123 0.000 1.036 153 V CB -1.651 30.230 31.823 0.096 0.000 0.654 153 V HN 0.580 nan 8.190 nan 0.000 0.451 154 A N 0.182 122.967 122.820 -0.058 0.000 1.865 154 A HA -0.195 4.127 4.320 0.002 0.000 0.217 154 A C 2.465 179.990 177.584 -0.098 0.000 1.191 154 A CA 2.462 54.452 52.037 -0.078 0.000 0.623 154 A CB -0.984 17.978 19.000 -0.062 0.000 0.826 154 A HN 0.593 nan 8.150 nan 0.000 0.444 155 A N -0.502 122.193 122.820 -0.208 0.000 1.883 155 A HA -0.178 4.143 4.320 0.002 0.000 0.217 155 A C 2.115 179.597 177.584 -0.171 0.000 1.186 155 A CA 1.934 53.840 52.037 -0.219 0.000 0.624 155 A CB -0.395 18.436 19.000 -0.283 0.000 0.822 155 A HN 0.393 nan 8.150 nan 0.000 0.444 156 K N -0.479 119.797 120.400 -0.206 0.000 2.057 156 K HA -0.122 4.199 4.320 0.002 0.000 0.207 156 K C 1.865 178.413 176.600 -0.087 0.000 1.049 156 K CA 1.493 57.667 56.287 -0.188 0.000 0.931 156 K CB -0.759 31.582 32.500 -0.265 0.000 0.714 156 K HN 0.727 nan 8.250 nan 0.000 0.440 157 H N -0.126 118.881 119.070 -0.104 0.000 2.352 157 H HA -0.099 4.459 4.556 0.002 0.000 0.299 157 H C 2.145 177.429 175.328 -0.074 0.000 1.097 157 H CA 1.452 57.459 56.048 -0.068 0.000 1.311 157 H CB -0.080 29.659 29.762 -0.038 0.000 1.377 157 H HN 0.354 nan 8.280 nan 0.000 0.504 158 G N 0.530 109.351 108.800 0.036 0.000 2.469 158 G HA2 -0.236 3.725 3.960 0.002 0.000 0.219 158 G HA3 -0.236 3.725 3.960 0.002 0.000 0.219 158 G C 1.933 176.800 174.900 -0.055 0.000 1.150 158 G CA 1.174 46.258 45.100 -0.027 0.000 0.763 158 G HN 0.246 nan 8.290 nan 0.000 0.561 159 V N 0.366 120.235 119.914 -0.076 0.000 2.343 159 V HA -0.169 3.953 4.120 0.002 0.000 0.247 159 V C 3.028 179.073 176.094 -0.082 0.000 1.051 159 V CA 1.503 63.753 62.300 -0.082 0.000 1.036 159 V CB -0.339 31.423 31.823 -0.102 0.000 0.654 159 V HN 0.258 nan 8.190 nan 0.000 0.451 160 V N 0.807 120.662 119.914 -0.098 0.000 2.343 160 V HA -0.166 3.955 4.120 0.002 0.000 0.247 160 V C 2.597 178.648 176.094 -0.073 0.000 1.051 160 V CA 2.165 64.404 62.300 -0.102 0.000 1.036 160 V CB -1.305 30.427 31.823 -0.152 0.000 0.654 160 V HN 0.611 nan 8.190 nan 0.000 0.451 161 G N -0.168 108.599 108.800 -0.055 0.000 2.421 161 G HA2 -0.249 3.712 3.960 0.002 0.000 0.216 161 G HA3 -0.249 3.712 3.960 0.002 0.000 0.216 161 G C 1.575 176.447 174.900 -0.048 0.000 1.171 161 G CA 1.068 46.143 45.100 -0.041 0.000 0.775 161 G HN 0.425 nan 8.290 nan 0.000 0.543 162 L N 1.198 122.389 121.223 -0.053 0.000 2.043 162 L HA -0.093 4.249 4.340 0.002 0.000 0.212 162 L C 2.889 179.731 176.870 -0.047 0.000 1.075 162 L CA 2.718 57.529 54.840 -0.049 0.000 0.752 162 L CB -1.100 40.935 42.059 -0.040 0.000 0.891 162 L HN 0.213 nan 8.230 nan 0.000 0.432 163 T N -0.311 114.208 114.554 -0.057 0.000 2.720 163 T HA -0.237 4.114 4.350 0.002 0.000 0.268 163 T C 1.838 176.497 174.700 -0.067 0.000 1.037 163 T CA 1.983 64.041 62.100 -0.069 0.000 1.144 163 T CB -0.198 68.620 68.868 -0.083 0.000 0.864 163 T HN 0.412 nan 8.240 nan 0.000 0.444 164 K N 0.494 120.859 120.400 -0.057 0.000 2.026 164 K HA -0.045 4.277 4.320 0.002 0.000 0.208 164 K C 2.353 178.925 176.600 -0.045 0.000 1.048 164 K CA 1.017 57.275 56.287 -0.049 0.000 0.929 164 K CB -0.520 31.957 32.500 -0.038 0.000 0.713 164 K HN 0.143 nan 8.250 nan 0.000 0.439 165 V N 1.162 121.051 119.914 -0.042 0.000 2.287 165 V HA -0.237 3.885 4.120 0.002 0.000 0.248 165 V C 2.292 178.363 176.094 -0.039 0.000 1.053 165 V CA 1.633 63.910 62.300 -0.038 0.000 1.027 165 V CB -0.378 31.423 31.823 -0.037 0.000 0.646 165 V HN 0.099 nan 8.190 nan 0.000 0.447 166 V N 0.838 120.727 119.914 -0.043 0.000 2.358 166 V HA -0.146 3.976 4.120 0.002 0.000 0.246 166 V C 2.685 178.739 176.094 -0.065 0.000 1.047 166 V CA 2.047 64.318 62.300 -0.048 0.000 1.035 166 V CB -1.521 30.272 31.823 -0.050 0.000 0.658 166 V HN 0.606 nan 8.190 nan 0.000 0.452 167 G N 0.184 108.939 108.800 -0.074 0.000 2.469 167 G HA2 -0.261 3.701 3.960 0.002 0.000 0.219 167 G HA3 -0.261 3.701 3.960 0.002 0.000 0.219 167 G C 1.587 176.447 174.900 -0.067 0.000 1.150 167 G CA 1.308 46.358 45.100 -0.084 0.000 0.763 167 G HN 0.475 nan 8.290 nan 0.000 0.561 168 L N -0.098 121.094 121.223 -0.052 0.000 2.027 168 L HA -0.038 4.304 4.340 0.002 0.000 0.206 168 L C 2.885 179.730 176.870 -0.041 0.000 1.074 168 L CA 1.364 56.179 54.840 -0.041 0.000 0.745 168 L CB -0.483 41.556 42.059 -0.033 0.000 0.898 168 L HN 0.250 nan 8.230 nan 0.000 0.433 169 E N -0.384 119.791 120.200 -0.041 0.000 2.153 169 E HA -0.189 4.162 4.350 0.002 0.000 0.194 169 E C 1.739 178.312 176.600 -0.044 0.000 0.988 169 E CA 1.756 58.133 56.400 -0.037 0.000 0.811 169 E CB -0.069 29.612 29.700 -0.033 0.000 0.746 169 E HN 0.576 nan 8.360 nan 0.000 0.466 170 T N -2.440 112.079 114.554 -0.058 0.000 3.163 170 T HA 0.399 4.750 4.350 0.002 0.000 0.252 170 T C 1.583 176.240 174.700 -0.072 0.000 1.056 170 T CA 0.298 62.356 62.100 -0.070 0.000 0.947 170 T CB 0.631 69.442 68.868 -0.094 0.000 1.016 170 T HN 0.085 nan 8.240 nan 0.000 0.554 171 A N 2.393 125.178 122.820 -0.059 0.000 2.015 171 A HA 0.007 4.329 4.320 0.002 0.000 0.219 171 A C 2.430 179.986 177.584 -0.047 0.000 1.163 171 A CA 1.579 53.583 52.037 -0.055 0.000 0.646 171 A CB -1.099 17.876 19.000 -0.042 0.000 0.806 171 A HN 0.671 nan 8.150 nan 0.000 0.448 172 T N -1.605 112.925 114.554 -0.039 0.000 3.272 172 T HA 0.310 4.662 4.350 0.002 0.000 0.250 172 T C 0.585 175.265 174.700 -0.033 0.000 1.082 172 T CA 0.455 62.536 62.100 -0.031 0.000 0.968 172 T CB -0.707 68.148 68.868 -0.022 0.000 1.015 172 T HN 0.562 nan 8.240 nan 0.000 0.563 173 S N 0.358 116.028 115.700 -0.049 0.000 2.715 173 S HA 0.501 4.972 4.470 0.002 0.000 0.307 173 S C 0.304 174.860 174.600 -0.074 0.000 1.119 173 S CA -1.017 57.152 58.200 -0.051 0.000 0.937 173 S CB 1.114 64.278 63.200 -0.059 0.000 1.150 173 S HN 0.047 nan 8.310 nan 0.000 0.521 174 N N 0.202 118.858 118.700 -0.072 0.000 2.421 174 N HA 0.170 4.912 4.740 0.002 0.000 0.201 174 N C -0.483 174.844 175.510 -0.305 0.000 1.198 174 N CA 0.156 53.128 53.050 -0.130 0.000 0.838 174 N CB -0.189 38.289 38.487 -0.015 0.000 1.011 174 N HN 0.400 nan 8.380 nan 0.000 0.463 175 V N 0.848 120.615 119.914 -0.244 0.000 2.427 175 V HA 0.359 4.481 4.120 0.002 0.000 0.286 175 V C 0.630 176.558 176.094 -0.275 0.000 1.034 175 V CA -0.703 61.412 62.300 -0.309 0.000 0.893 175 V CB 1.461 33.164 31.823 -0.198 0.000 0.982 175 V HN 0.198 nan 8.190 nan 0.000 0.452 176 T N 1.020 115.374 114.554 -0.333 0.000 2.932 176 T HA 0.645 4.996 4.350 0.002 0.000 0.289 176 T C -0.676 173.886 174.700 -0.229 0.000 1.039 176 T CA -0.762 61.184 62.100 -0.257 0.000 1.024 176 T CB 1.737 70.442 68.868 -0.272 0.000 1.090 176 T HN 0.800 nan 8.240 nan 0.000 0.496 177 C N 3.270 122.457 119.300 -0.188 0.000 2.481 177 C HA 0.794 5.255 4.460 0.002 0.000 0.324 177 C C -1.287 173.598 174.990 -0.175 0.000 1.170 177 C CA -0.405 58.513 59.018 -0.166 0.000 1.361 177 C CB -0.139 27.526 27.740 -0.126 0.000 1.977 177 C HN 0.992 nan 8.230 nan 0.000 0.459 178 N N 2.617 121.203 118.700 -0.190 0.000 2.525 178 N HA 0.768 5.509 4.740 0.002 0.000 0.270 178 N C -1.222 174.182 175.510 -0.176 0.000 1.321 178 N CA -0.384 52.530 53.050 -0.226 0.000 0.797 178 N CB 2.225 40.493 38.487 -0.365 0.000 1.529 178 N HN 0.900 nan 8.380 nan 0.000 0.491 179 A N 0.708 123.429 122.820 -0.165 0.000 2.350 179 A HA 0.765 5.086 4.320 0.002 0.000 0.324 179 A C -0.591 176.946 177.584 -0.078 0.000 1.118 179 A CA -0.564 51.408 52.037 -0.108 0.000 0.783 179 A CB 0.712 19.656 19.000 -0.093 0.000 1.236 179 A HN 0.579 nan 8.150 nan 0.000 0.457 180 I N 0.825 121.370 120.570 -0.041 0.000 2.377 180 I HA 0.291 4.462 4.170 0.002 0.000 0.293 180 I C -0.773 175.337 176.117 -0.011 0.000 0.987 180 I CA -0.390 60.918 61.300 0.014 0.000 1.185 180 I CB 1.793 39.813 38.000 0.035 0.000 1.341 180 I HN 0.547 nan 8.210 nan 0.000 0.455 181 C N 7.302 126.597 119.300 -0.009 0.000 2.357 181 C HA 0.381 4.842 4.460 0.002 0.000 0.300 181 C C -2.322 172.606 174.990 -0.104 0.000 1.074 181 C CA -1.520 57.448 59.018 -0.083 0.000 1.566 181 C CB -0.289 27.381 27.740 -0.117 0.000 1.791 181 C HN 0.424 nan 8.230 nan 0.000 0.415 182 P HA 0.327 nan 4.420 nan 0.000 0.277 182 P C 0.479 177.650 177.300 -0.215 0.000 1.240 182 P CA 0.486 63.546 63.100 -0.066 0.000 0.798 182 P CB 0.815 32.526 31.700 0.018 0.000 0.979 183 G N 0.499 109.205 108.800 -0.156 0.000 2.504 183 G HA2 0.182 4.143 3.960 0.002 0.000 0.257 183 G HA3 0.182 4.143 3.960 0.002 0.000 0.257 183 G C -1.023 173.911 174.900 0.057 0.000 1.451 183 G CA -0.906 44.052 45.100 -0.236 0.000 1.059 183 G HN 0.426 nan 8.290 nan 0.000 0.550 184 W N -0.603 120.882 121.300 0.308 0.000 2.264 184 W HA 0.420 5.081 4.660 0.002 0.000 0.331 184 W C -0.235 176.556 176.519 0.453 0.000 1.364 184 W CA -0.570 56.998 57.345 0.371 0.000 1.253 184 W CB 0.601 30.260 29.460 0.332 0.000 1.215 184 W HN 0.034 nan 8.180 nan 0.000 0.561 185 V N 5.444 125.770 119.914 0.688 0.000 2.588 185 V HA 0.181 4.303 4.120 0.002 0.000 0.304 185 V C -0.422 175.796 176.094 0.207 0.000 1.042 185 V CA -1.196 61.364 62.300 0.434 0.000 0.877 185 V CB 1.701 33.675 31.823 0.252 0.000 0.996 185 V HN 0.253 nan 8.190 nan 0.000 0.425 186 L N 6.189 127.298 121.223 -0.190 0.000 2.462 186 L HA 0.461 4.802 4.340 0.002 0.000 0.283 186 L C 0.568 177.333 176.870 -0.176 0.000 1.166 186 L CA 0.885 55.442 54.840 -0.471 0.000 0.964 186 L CB -0.229 41.303 42.059 -0.878 0.000 1.294 186 L HN 0.995 nan 8.230 nan 0.000 0.449 187 T N 1.194 115.713 114.554 -0.059 0.000 2.888 187 T HA 0.568 4.920 4.350 0.002 0.000 0.288 187 T C -1.966 172.734 174.700 -0.001 0.000 1.063 187 T CA -1.790 60.305 62.100 -0.008 0.000 1.010 187 T CB 1.447 70.346 68.868 0.051 0.000 1.214 187 T HN 0.138 nan 8.240 nan 0.000 0.533 188 P HA -0.085 nan 4.420 nan 0.000 0.217 188 P C 1.716 179.041 177.300 0.042 0.000 1.151 188 P CA 0.695 63.809 63.100 0.022 0.000 0.849 188 P CB -0.026 31.696 31.700 0.036 0.000 0.787 189 L N -1.063 120.202 121.223 0.070 0.000 2.046 189 L HA -0.157 4.185 4.340 0.002 0.000 0.208 189 L C 2.053 178.983 176.870 0.099 0.000 1.077 189 L CA 1.652 56.548 54.840 0.094 0.000 0.747 189 L CB -0.531 41.605 42.059 0.127 0.000 0.896 189 L HN -0.160 nan 8.230 nan 0.000 0.432 190 V N -0.767 119.213 119.914 0.109 0.000 2.488 190 V HA -0.213 3.908 4.120 0.002 0.000 0.246 190 V C 2.396 178.486 176.094 -0.006 0.000 1.046 190 V CA 1.434 63.793 62.300 0.098 0.000 1.053 190 V CB -0.272 31.645 31.823 0.156 0.000 0.679 190 V HN 0.476 nan 8.190 nan 0.000 0.458 191 Q N 0.980 120.767 119.800 -0.022 0.000 2.152 191 Q HA -0.270 4.072 4.340 0.002 0.000 0.206 191 Q C 2.159 178.145 176.000 -0.024 0.000 0.985 191 Q CA 2.176 57.955 55.803 -0.040 0.000 0.863 191 Q CB -0.464 28.250 28.738 -0.039 0.000 0.904 191 Q HN 0.642 nan 8.270 nan 0.000 0.422 192 K N -0.615 119.782 120.400 -0.004 0.000 2.097 192 K HA -0.171 4.150 4.320 0.002 0.000 0.205 192 K C 1.992 178.584 176.600 -0.012 0.000 1.050 192 K CA 1.432 57.717 56.287 -0.003 0.000 0.938 192 K CB 0.007 32.514 32.500 0.012 0.000 0.718 192 K HN 0.321 nan 8.250 nan 0.000 0.442 193 Q N 0.253 120.047 119.800 -0.010 0.000 2.119 193 Q HA -0.103 4.239 4.340 0.002 0.000 0.201 193 Q C 2.147 178.118 176.000 -0.049 0.000 0.972 193 Q CA 1.443 57.235 55.803 -0.017 0.000 0.847 193 Q CB -0.049 28.695 28.738 0.011 0.000 0.903 193 Q HN 0.369 nan 8.270 nan 0.000 0.433 194 I N 1.143 121.671 120.570 -0.070 0.000 2.179 194 I HA -0.281 3.890 4.170 0.002 0.000 0.242 194 I C 1.569 177.661 176.117 -0.040 0.000 1.088 194 I CA 1.113 62.372 61.300 -0.069 0.000 1.357 194 I CB -0.263 37.695 38.000 -0.070 0.000 1.051 194 I HN 0.132 nan 8.210 nan 0.000 0.409 195 D N 0.891 121.272 120.400 -0.031 0.000 2.123 195 D HA -0.199 4.443 4.640 0.002 0.000 0.196 195 D C 1.773 178.062 176.300 -0.018 0.000 0.992 195 D CA 1.355 55.342 54.000 -0.021 0.000 0.833 195 D CB -0.451 40.339 40.800 -0.017 0.000 0.954 195 D HN 0.288 nan 8.370 nan 0.000 0.455 196 D N -0.206 120.182 120.400 -0.020 0.000 2.178 196 D HA -0.087 4.555 4.640 0.002 0.000 0.202 196 D C 1.993 178.284 176.300 -0.015 0.000 0.974 196 D CA 0.393 54.382 54.000 -0.019 0.000 0.841 196 D CB -0.078 40.707 40.800 -0.024 0.000 0.953 196 D HN 0.179 nan 8.370 nan 0.000 0.478 197 R N 0.572 121.061 120.500 -0.018 0.000 2.073 197 R HA -0.009 4.332 4.340 0.002 0.000 0.229 197 R C 1.961 178.253 176.300 -0.012 0.000 1.120 197 R CA 1.224 57.315 56.100 -0.015 0.000 0.967 197 R CB -0.064 30.221 30.300 -0.025 0.000 0.862 197 R HN 0.068 nan 8.270 nan 0.000 0.436 198 A N 1.126 123.938 122.820 -0.014 0.000 2.067 198 A HA 0.135 4.457 4.320 0.002 0.000 0.219 198 A C 1.264 178.844 177.584 -0.007 0.000 1.158 198 A CA 0.918 52.949 52.037 -0.009 0.000 0.661 198 A CB -0.496 18.498 19.000 -0.010 0.000 0.801 198 A HN 0.532 nan 8.150 nan 0.000 0.452 203 D N 3.307 123.708 120.400 0.001 0.000 2.317 203 D HA 0.252 4.893 4.640 0.002 0.000 0.252 203 D C -1.231 175.071 176.300 0.004 0.000 1.174 203 D CA -1.570 52.431 54.000 0.002 0.000 0.866 203 D CB 2.323 43.124 40.800 0.002 0.000 1.127 203 D HN 0.023 nan 8.370 nan 0.000 0.467 204 P HA -0.076 nan 4.420 nan 0.000 0.219 204 P C 1.554 178.860 177.300 0.009 0.000 1.146 204 P CA 0.746 63.846 63.100 -0.000 0.000 0.808 204 P CB 0.324 32.021 31.700 -0.005 0.000 0.779 205 L N -1.374 119.858 121.223 0.016 0.000 2.179 205 L HA -0.110 4.231 4.340 0.002 0.000 0.208 205 L C 2.633 179.536 176.870 0.055 0.000 1.096 205 L CA 1.015 55.875 54.840 0.034 0.000 0.779 205 L CB -0.631 41.444 42.059 0.025 0.000 0.922 205 L HN -0.058 nan 8.230 nan 0.000 0.443 206 Q N 0.526 120.349 119.800 0.038 0.000 2.079 206 Q HA -0.138 4.204 4.340 0.002 0.000 0.200 206 Q C 2.234 178.269 176.000 0.059 0.000 0.974 206 Q CA 2.005 57.840 55.803 0.054 0.000 0.840 206 Q CB -0.234 28.520 28.738 0.028 0.000 0.898 206 Q HN 0.401 nan 8.270 nan 0.000 0.430 207 A N 0.345 123.180 122.820 0.024 0.000 1.908 207 A HA -0.292 4.029 4.320 0.002 0.000 0.218 207 A C 2.079 179.653 177.584 -0.018 0.000 1.181 207 A CA 1.876 53.912 52.037 -0.002 0.000 0.627 207 A CB -0.822 18.170 19.000 -0.013 0.000 0.818 207 A HN 0.628 nan 8.150 nan 0.000 0.445 208 Q N -1.319 118.490 119.800 0.016 0.000 2.050 208 Q HA -0.285 4.057 4.340 0.002 0.000 0.202 208 Q C 2.027 178.037 176.000 0.018 0.000 0.980 208 Q CA 2.106 57.931 55.803 0.036 0.000 0.840 208 Q CB -0.321 28.474 28.738 0.095 0.000 0.898 208 Q HN 0.861 nan 8.270 nan 0.000 0.424 209 H N 0.476 119.536 119.070 -0.017 0.000 2.321 209 H HA -0.128 4.429 4.556 0.002 0.000 0.300 209 H C 1.414 176.692 175.328 -0.084 0.000 1.087 209 H CA 2.240 58.260 56.048 -0.047 0.000 1.319 209 H CB -0.057 29.690 29.762 -0.025 0.000 1.379 209 H HN 0.380 nan 8.280 nan 0.000 0.501 210 D N 0.182 120.517 120.400 -0.108 0.000 2.117 210 D HA -0.156 4.486 4.640 0.002 0.000 0.197 210 D C 2.439 178.621 176.300 -0.196 0.000 0.987 210 D CA 1.105 55.023 54.000 -0.135 0.000 0.829 210 D CB -0.556 40.229 40.800 -0.025 0.000 0.961 210 D HN 0.421 nan 8.370 nan 0.000 0.460 211 L N 0.123 121.221 121.223 -0.209 0.000 2.012 211 L HA -0.185 4.157 4.340 0.002 0.000 0.210 211 L C 2.205 178.845 176.870 -0.382 0.000 1.073 211 L CA 1.197 55.865 54.840 -0.287 0.000 0.748 211 L CB -0.215 41.603 42.059 -0.402 0.000 0.891 211 L HN -0.004 nan 8.230 nan 0.000 0.431 212 L N 0.082 121.002 121.223 -0.505 0.000 1.994 212 L HA -0.121 4.220 4.340 0.002 0.000 0.208 212 L C 2.617 179.324 176.870 -0.272 0.000 1.071 212 L CA 2.108 56.662 54.840 -0.475 0.000 0.745 212 L CB -0.906 40.763 42.059 -0.650 0.000 0.892 212 L HN 0.314 nan 8.230 nan 0.000 0.431 213 A N -1.051 121.524 122.820 -0.408 0.000 1.972 213 A HA -0.219 4.103 4.320 0.002 0.000 0.219 213 A C 2.101 179.562 177.584 -0.205 0.000 1.169 213 A CA 1.655 53.490 52.037 -0.335 0.000 0.635 213 A CB -0.631 18.095 19.000 -0.457 0.000 0.810 213 A HN 0.612 nan 8.150 nan 0.000 0.446 214 E N -0.730 119.369 120.200 -0.169 0.000 2.209 214 E HA -0.171 4.180 4.350 0.002 0.000 0.196 214 E C 1.324 177.783 176.600 -0.234 0.000 0.993 214 E CA 1.134 57.452 56.400 -0.136 0.000 0.819 214 E CB 0.041 29.701 29.700 -0.067 0.000 0.745 214 E HN 0.383 nan 8.360 nan 0.000 0.477 215 K N -0.563 119.638 120.400 -0.332 0.000 2.511 215 K HA 0.121 4.442 4.320 0.002 0.000 0.206 215 K C 0.211 176.354 176.600 -0.762 0.000 1.333 215 K CA 0.139 55.923 56.287 -0.838 0.000 0.957 215 K CB 1.030 32.623 32.500 -1.512 0.000 1.172 215 K HN -0.045 nan 8.250 nan 0.000 0.547 216 Q N 1.601 121.208 119.800 -0.321 0.000 2.454 216 Q HA 0.229 4.571 4.340 0.002 0.000 0.255 216 Q C -2.286 173.664 176.000 -0.084 0.000 1.034 216 Q CA -1.892 53.847 55.803 -0.106 0.000 0.736 216 Q CB 1.731 30.534 28.738 0.108 0.000 1.210 216 Q HN -0.192 nan 8.270 nan 0.000 0.500 217 P HA -0.217 nan 4.420 nan 0.000 0.217 217 P C 0.993 178.277 177.300 -0.028 0.000 1.148 217 P CA 1.503 64.571 63.100 -0.053 0.000 0.828 217 P CB 0.232 31.910 31.700 -0.037 0.000 0.783 218 S N -0.556 115.138 115.700 -0.010 0.000 2.507 218 S HA -0.099 4.373 4.470 0.002 0.000 0.235 218 S C 1.209 175.809 174.600 0.000 0.000 0.988 218 S CA 0.498 58.701 58.200 0.004 0.000 0.944 218 S CB -1.416 61.798 63.200 0.023 0.000 0.762 218 S HN 0.129 nan 8.310 nan 0.000 0.526 219 L N -0.739 120.463 121.223 -0.036 0.000 3.976 219 L HA -0.226 4.115 4.340 0.002 0.000 0.418 219 L C 0.246 177.090 176.870 -0.042 0.000 1.177 219 L CA 0.327 55.134 54.840 -0.054 0.000 0.968 219 L CB -2.715 39.368 42.059 0.040 0.000 1.933 219 L HN 0.623 nan 8.230 nan 0.000 0.976 220 A N -0.754 122.038 122.820 -0.046 0.000 2.422 220 A HA 0.796 5.117 4.320 0.002 0.000 0.302 220 A C -0.454 177.135 177.584 0.008 0.000 1.041 220 A CA -0.457 51.593 52.037 0.022 0.000 0.708 220 A CB 0.853 19.910 19.000 0.094 0.000 1.257 220 A HN 0.058 nan 8.150 nan 0.000 0.414 221 F N 1.169 121.206 119.950 0.145 0.000 2.450 221 F HA 0.347 4.875 4.527 0.002 0.000 0.339 221 F C 0.918 176.836 175.800 0.197 0.000 1.146 221 F CA 0.276 58.386 58.000 0.183 0.000 1.267 221 F CB 1.031 40.111 39.000 0.134 0.000 1.178 221 F HN 0.319 nan 8.300 nan 0.000 0.585 222 V N 1.448 121.620 119.914 0.429 0.000 2.775 222 V HA 0.247 4.369 4.120 0.002 0.000 0.299 222 V C 0.276 176.533 176.094 0.272 0.000 1.062 222 V CA -0.554 61.972 62.300 0.376 0.000 1.063 222 V CB 1.349 33.353 31.823 0.302 0.000 0.994 222 V HN 0.875 nan 8.190 nan 0.000 0.483 223 T N 1.761 116.382 114.554 0.111 0.000 2.925 223 T HA 0.426 4.778 4.350 0.002 0.000 0.285 223 T C -2.006 172.665 174.700 -0.048 0.000 1.021 223 T CA -2.095 59.934 62.100 -0.118 0.000 1.042 223 T CB 1.888 70.479 68.868 -0.462 0.000 1.037 223 T HN 0.388 nan 8.240 nan 0.000 0.481 224 P HA -0.110 nan 4.420 nan 0.000 0.216 224 P C 1.413 178.719 177.300 0.010 0.000 1.150 224 P CA 0.976 64.086 63.100 0.016 0.000 0.843 224 P CB 0.158 31.866 31.700 0.013 0.000 0.787 225 E N -1.237 118.936 120.200 -0.045 0.000 2.085 225 E HA -0.273 4.078 4.350 0.002 0.000 0.194 225 E C 1.897 178.537 176.600 0.066 0.000 0.994 225 E CA 1.108 57.499 56.400 -0.014 0.000 0.801 225 E CB -0.288 29.388 29.700 -0.039 0.000 0.743 225 E HN 0.313 nan 8.360 nan 0.000 0.453 226 H N 0.462 119.568 119.070 0.059 0.000 2.353 226 H HA -0.158 4.399 4.556 0.002 0.000 0.298 226 H C 2.305 177.672 175.328 0.065 0.000 1.103 226 H CA 1.399 57.484 56.048 0.061 0.000 1.293 226 H CB -0.468 29.335 29.762 0.067 0.000 1.372 226 H HN 0.253 nan 8.280 nan 0.000 0.501 227 L N -0.536 120.806 121.223 0.198 0.000 2.056 227 L HA -0.045 4.297 4.340 0.002 0.000 0.207 227 L C 2.825 179.760 176.870 0.109 0.000 1.078 227 L CA 1.060 55.983 54.840 0.139 0.000 0.749 227 L CB -0.786 41.339 42.059 0.110 0.000 0.901 227 L HN 0.303 nan 8.230 nan 0.000 0.433 228 G N -0.424 108.429 108.800 0.087 0.000 2.442 228 G HA2 -0.228 3.734 3.960 0.002 0.000 0.219 228 G HA3 -0.228 3.734 3.960 0.002 0.000 0.219 228 G C 1.455 176.405 174.900 0.083 0.000 1.141 228 G CA 0.413 45.552 45.100 0.066 0.000 0.763 228 G HN 0.289 nan 8.290 nan 0.000 0.554 229 E N 0.163 120.427 120.200 0.106 0.000 2.110 229 E HA -0.054 4.298 4.350 0.002 0.000 0.193 229 E C 2.491 179.190 176.600 0.164 0.000 0.988 229 E CA 0.313 56.786 56.400 0.123 0.000 0.804 229 E CB -0.310 29.466 29.700 0.128 0.000 0.745 229 E HN 0.432 nan 8.360 nan 0.000 0.458 230 L N 0.739 122.061 121.223 0.165 0.000 2.046 230 L HA -0.168 4.174 4.340 0.002 0.000 0.208 230 L C 2.429 179.427 176.870 0.213 0.000 1.077 230 L CA 0.883 55.852 54.840 0.213 0.000 0.747 230 L CB -0.178 41.994 42.059 0.188 0.000 0.896 230 L HN -0.010 nan 8.230 nan 0.000 0.432 231 V N 0.012 120.004 119.914 0.129 0.000 2.324 231 V HA -0.336 3.785 4.120 0.002 0.000 0.250 231 V C 2.432 178.576 176.094 0.084 0.000 1.060 231 V CA 1.834 64.181 62.300 0.079 0.000 1.042 231 V CB -0.596 31.255 31.823 0.047 0.000 0.650 231 V HN 0.404 nan 8.190 nan 0.000 0.450 232 L N -0.307 120.978 121.223 0.103 0.000 2.046 232 L HA -0.165 4.177 4.340 0.002 0.000 0.208 232 L C 2.178 179.110 176.870 0.104 0.000 1.077 232 L CA 2.047 56.940 54.840 0.089 0.000 0.747 232 L CB -0.935 41.174 42.059 0.084 0.000 0.896 232 L HN 0.368 nan 8.230 nan 0.000 0.432 233 F N -0.287 119.699 119.950 0.059 0.000 2.095 233 F HA -0.236 4.292 4.527 0.002 0.000 0.298 233 F C 2.068 177.899 175.800 0.052 0.000 1.104 233 F CA 1.822 59.867 58.000 0.074 0.000 1.232 233 F CB -0.314 38.754 39.000 0.114 0.000 0.987 233 F HN 0.059 nan 8.300 nan 0.000 0.475 234 L N -0.684 120.551 121.223 0.021 0.000 2.191 234 L HA -0.247 4.094 4.340 0.002 0.000 0.212 234 L C 2.287 179.043 176.870 -0.191 0.000 1.103 234 L CA 0.755 55.504 54.840 -0.150 0.000 0.769 234 L CB -0.935 41.058 42.059 -0.110 0.000 0.908 234 L HN 0.274 nan 8.230 nan 0.000 0.438 235 C N -0.492 118.758 119.300 -0.084 0.000 2.522 235 C HA 0.012 4.474 4.460 0.002 0.000 0.271 235 C C 1.912 176.952 174.990 0.083 0.000 1.425 235 C CA -0.070 58.972 59.018 0.041 0.000 1.751 235 C CB -1.373 26.451 27.740 0.141 0.000 1.775 235 C HN 0.569 nan 8.230 nan 0.000 0.557 236 S N 0.591 116.218 115.700 -0.122 0.000 2.645 236 S HA 0.236 4.707 4.470 0.002 0.000 0.266 236 S C 0.824 175.363 174.600 -0.101 0.000 1.258 236 S CA -0.065 58.065 58.200 -0.116 0.000 0.990 236 S CB 0.870 63.929 63.200 -0.234 0.000 0.967 236 S HN 0.293 nan 8.310 nan 0.000 0.556 237 E N 1.084 121.261 120.200 -0.039 0.000 2.160 237 E HA -0.097 4.255 4.350 0.002 0.000 0.195 237 E C 1.959 178.513 176.600 -0.076 0.000 0.991 237 E CA 1.715 58.107 56.400 -0.013 0.000 0.810 237 E CB -0.889 28.818 29.700 0.011 0.000 0.742 237 E HN 0.793 nan 8.360 nan 0.000 0.466 238 A N -0.253 122.474 122.820 -0.154 0.000 2.121 238 A HA 0.016 4.337 4.320 0.002 0.000 0.218 238 A C 2.207 179.672 177.584 -0.199 0.000 1.154 238 A CA 1.324 53.282 52.037 -0.133 0.000 0.679 238 A CB -0.768 18.192 19.000 -0.066 0.000 0.795 238 A HN 0.344 nan 8.150 nan 0.000 0.458 239 G N -0.227 108.343 108.800 -0.383 0.000 2.920 239 G HA2 0.078 4.039 3.960 0.002 0.000 0.208 239 G HA3 0.078 4.039 3.960 0.002 0.000 0.208 239 G C 1.598 176.399 174.900 -0.166 0.000 1.159 239 G CA 1.003 45.931 45.100 -0.286 0.000 0.784 239 G HN 0.726 nan 8.290 nan 0.000 0.535 240 S N 0.152 115.784 115.700 -0.113 0.000 2.400 240 S HA -0.109 4.363 4.470 0.002 0.000 0.232 240 S C 1.739 176.289 174.600 -0.083 0.000 1.025 240 S CA 1.025 59.168 58.200 -0.095 0.000 0.993 240 S CB -0.034 63.142 63.200 -0.040 0.000 0.808 240 S HN 0.278 nan 8.310 nan 0.000 0.478 241 Q N 0.704 120.478 119.800 -0.042 0.000 2.179 241 Q HA 0.405 4.747 4.340 0.002 0.000 0.213 241 Q C -0.546 175.448 176.000 -0.010 0.000 0.833 241 Q CA -0.059 55.731 55.803 -0.023 0.000 0.990 241 Q CB 0.833 29.578 28.738 0.011 0.000 1.132 241 Q HN 0.433 nan 8.270 nan 0.000 0.493 242 V N 2.494 122.382 119.914 -0.043 0.000 2.405 242 V HA 0.266 4.387 4.120 0.002 0.000 0.264 242 V C 0.212 176.207 176.094 -0.164 0.000 1.048 242 V CA 0.090 62.336 62.300 -0.090 0.000 0.966 242 V CB 0.190 31.868 31.823 -0.242 0.000 1.015 242 V HN 0.121 nan 8.190 nan 0.000 0.477 243 R N 3.359 123.786 120.500 -0.121 0.000 2.515 243 R HA 0.542 4.883 4.340 0.002 0.000 0.291 243 R C 0.726 176.966 176.300 -0.101 0.000 1.046 243 R CA -0.312 55.715 56.100 -0.122 0.000 0.914 243 R CB 1.903 32.150 30.300 -0.087 0.000 1.191 243 R HN 0.886 nan 8.270 nan 0.000 0.435 244 G N 1.255 109.982 108.800 -0.121 0.000 2.179 244 G HA2 -0.293 3.668 3.960 0.002 0.000 0.257 244 G HA3 -0.293 3.668 3.960 0.002 0.000 0.257 244 G C 0.028 174.878 174.900 -0.084 0.000 1.010 244 G CA 0.399 45.443 45.100 -0.094 0.000 0.736 244 G HN 0.792 nan 8.290 nan 0.000 0.513 245 A N -0.608 122.131 122.820 -0.135 0.000 2.295 245 A HA 0.971 5.292 4.320 0.002 0.000 0.318 245 A C 0.463 177.982 177.584 -0.108 0.000 1.134 245 A CA 0.391 52.374 52.037 -0.090 0.000 0.827 245 A CB 1.502 20.409 19.000 -0.154 0.000 1.136 245 A HN 2.038 nan 8.150 nan 0.000 0.493 246 A N 1.377 124.220 122.820 0.038 0.000 2.360 246 A HA 0.556 4.878 4.320 0.002 0.000 0.309 246 A C -1.498 176.231 177.584 0.242 0.000 1.311 246 A CA -0.279 51.786 52.037 0.047 0.000 0.805 246 A CB 0.012 19.004 19.000 -0.013 0.000 1.144 246 A HN 0.660 nan 8.150 nan 0.000 0.486 247 W N 3.671 124.939 121.300 -0.054 0.000 2.314 247 W HA 0.325 4.986 4.660 0.002 0.000 0.310 247 W C 0.069 176.550 176.519 -0.063 0.000 1.075 247 W CA -1.431 55.885 57.345 -0.049 0.000 1.253 247 W CB 0.819 30.262 29.460 -0.028 0.000 1.238 247 W HN 0.748 nan 8.180 nan 0.000 0.440 248 N N 2.050 120.810 118.700 0.100 0.000 2.458 248 N HA 0.264 5.005 4.740 0.002 0.000 0.270 248 N C -1.074 174.437 175.510 0.001 0.000 1.102 248 N CA -0.302 52.752 53.050 0.007 0.000 0.967 248 N CB 1.663 40.120 38.487 -0.051 0.000 1.078 248 N HN 0.092 nan 8.380 nan 0.000 0.471 249 V N 2.422 122.341 119.914 0.009 0.000 2.284 249 V HA 0.199 4.320 4.120 0.002 0.000 0.274 249 V C -0.315 175.795 176.094 0.026 0.000 1.023 249 V CA -0.546 61.766 62.300 0.019 0.000 0.808 249 V CB 0.505 32.362 31.823 0.057 0.000 1.035 249 V HN 0.908 nan 8.190 nan 0.000 0.445 250 D N 2.272 122.691 120.400 0.032 0.000 2.615 250 D HA 0.152 4.793 4.640 0.002 0.000 0.274 250 D C 1.225 177.608 176.300 0.138 0.000 1.512 250 D CA 0.321 54.362 54.000 0.069 0.000 0.803 250 D CB 0.213 41.012 40.800 -0.001 0.000 1.182 250 D HN 0.689 nan 8.370 nan 0.000 0.473 251 G N 0.383 109.237 108.800 0.091 0.000 2.233 251 G HA2 -0.039 3.923 3.960 0.002 0.000 0.270 251 G HA3 -0.039 3.923 3.960 0.002 0.000 0.270 251 G C 1.267 176.206 174.900 0.065 0.000 1.011 251 G CA 0.908 46.054 45.100 0.077 0.000 0.762 251 G HN 1.536 nan 8.290 nan 0.000 0.511 252 G N -2.311 106.530 108.800 0.070 0.000 2.176 252 G HA2 -0.304 3.657 3.960 0.002 0.000 0.232 252 G HA3 -0.304 3.657 3.960 0.002 0.000 0.232 252 G C 1.208 176.172 174.900 0.107 0.000 0.986 252 G CA 0.881 46.014 45.100 0.055 0.000 0.643 252 G HN 1.070 nan 8.290 nan 0.000 0.522 253 W N 0.909 122.163 121.300 -0.076 0.000 2.317 253 W HA -0.038 4.623 4.660 0.002 0.000 0.318 253 W C 2.000 178.467 176.519 -0.088 0.000 1.227 253 W CA 2.069 59.353 57.345 -0.101 0.000 1.269 253 W CB -0.615 28.744 29.460 -0.168 0.000 1.155 253 W HN 0.316 nan 8.180 nan 0.000 0.484 254 L N 0.555 121.934 121.223 0.259 0.000 2.492 254 L HA 0.016 4.357 4.340 0.002 0.000 0.223 254 L C 2.542 179.457 176.870 0.076 0.000 1.132 254 L CA 0.609 55.536 54.840 0.144 0.000 0.850 254 L CB -1.021 41.057 42.059 0.033 0.000 0.966 254 L HN -0.108 nan 8.230 nan 0.000 0.454 255 A N 0.133 122.986 122.820 0.056 0.000 2.119 255 A HA -0.093 4.229 4.320 0.002 0.000 0.217 255 A C 1.152 178.747 177.584 0.018 0.000 1.153 255 A CA 0.649 52.699 52.037 0.021 0.000 0.692 255 A CB -0.242 18.762 19.000 0.007 0.000 0.799 255 A HN 0.570 nan 8.150 nan 0.000 0.458 256 Q N 0.000 119.814 119.800 0.024 0.000 2.315 256 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 256 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 256 Q CB 0.000 28.727 28.738 -0.017 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481