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 3loh_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG LVAPSQSLSI TcTVSGFPLT AYGVNWVRQP PGKGLEWLGM DATA SEQUENCE IWGDGNTDYN SALKSRLSIS KDNSKSQVFL KMNSLQTDDT ARYYcARDPY DATA SEQUENCE GSKPMDYWGQ GTSVTVSSAK TTPPSVYPLA PGSXXXXXSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.045 176.000 0.076 0.000 1.003 1 Q CA 0.000 55.837 55.803 0.056 0.000 1.022 1 Q CB 0.000 28.774 28.738 0.059 0.000 1.108 2 V N 2.850 122.866 119.914 0.169 0.000 2.483 2 V HA 0.541 4.661 4.120 0.000 0.000 0.295 2 V C -0.880 175.360 176.094 0.245 0.000 1.035 2 V CA -0.035 62.415 62.300 0.250 0.000 0.896 2 V CB 1.517 33.614 31.823 0.456 0.000 0.986 2 V HN 0.268 nan 8.190 nan 0.000 0.447 3 Q N 5.012 124.920 119.800 0.180 0.000 2.647 3 Q HA 0.671 5.011 4.340 0.000 0.000 0.283 3 Q C -2.359 173.698 176.000 0.095 0.000 0.943 3 Q CA -1.068 54.802 55.803 0.110 0.000 0.813 3 Q CB 2.048 30.804 28.738 0.030 0.000 1.477 3 Q HN 0.369 nan 8.270 nan 0.000 0.393 4 L N 1.058 122.333 121.223 0.088 0.000 2.439 4 L HA 0.575 4.915 4.340 0.000 0.000 0.270 4 L C -0.878 176.027 176.870 0.059 0.000 0.972 4 L CA -0.310 54.572 54.840 0.070 0.000 0.836 4 L CB 1.930 44.041 42.059 0.086 0.000 1.255 4 L HN 0.614 nan 8.230 nan 0.000 0.404 5 K N 1.795 122.221 120.400 0.043 0.000 2.259 5 K HA 0.664 4.984 4.320 0.000 0.000 0.249 5 K C -0.896 175.747 176.600 0.071 0.000 0.942 5 K CA -0.822 55.497 56.287 0.053 0.000 0.816 5 K CB 2.050 34.570 32.500 0.033 0.000 1.155 5 K HN 0.434 nan 8.250 nan 0.000 0.428 6 E N 0.859 121.116 120.200 0.095 0.000 2.114 6 E HA 0.181 4.531 4.350 0.000 0.000 0.266 6 E C -1.292 175.366 176.600 0.097 0.000 0.896 6 E CA -0.341 56.149 56.400 0.149 0.000 0.750 6 E CB 1.683 31.518 29.700 0.224 0.000 1.121 6 E HN 0.264 nan 8.360 nan 0.000 0.413 7 S N 2.387 118.131 115.700 0.073 0.000 2.485 7 S HA 0.451 4.921 4.470 0.000 0.000 0.312 7 S C 0.314 174.912 174.600 -0.004 0.000 1.102 7 S CA -0.705 57.504 58.200 0.015 0.000 1.066 7 S CB 0.475 63.664 63.200 -0.018 0.000 1.102 7 S HN 0.571 nan 8.310 nan 0.000 0.519 8 G N 2.572 111.368 108.800 -0.008 0.000 2.491 8 G HA2 0.570 4.530 3.960 0.000 0.000 0.327 8 G HA3 0.570 4.530 3.960 0.000 0.000 0.327 8 G C -2.125 172.744 174.900 -0.052 0.000 1.189 8 G CA -1.568 43.510 45.100 -0.036 0.000 0.956 8 G HN 0.392 nan 8.290 nan 0.000 0.491 9 P HA 0.160 nan 4.420 nan 0.000 0.252 9 P C 1.454 178.726 177.300 -0.047 0.000 1.218 9 P CA 0.771 63.838 63.100 -0.054 0.000 0.807 9 P CB 0.769 32.434 31.700 -0.059 0.000 1.072 10 G N 0.120 108.891 108.800 -0.047 0.000 2.494 10 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 10 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 10 G C 0.066 174.941 174.900 -0.041 0.000 1.025 10 G CA 0.428 45.498 45.100 -0.051 0.000 0.638 10 G HN 0.465 nan 8.290 nan 0.000 0.544 11 L N 0.853 122.065 121.223 -0.018 0.000 2.441 11 L HA 0.644 4.984 4.340 0.000 0.000 0.270 11 L C -0.783 176.100 176.870 0.022 0.000 0.973 11 L CA -0.806 54.047 54.840 0.020 0.000 0.842 11 L CB 2.056 44.150 42.059 0.058 0.000 1.239 11 L HN 0.021 nan 8.230 nan 0.000 0.406 12 V N 2.806 122.737 119.914 0.028 0.000 2.656 12 V HA 0.623 4.743 4.120 0.000 0.000 0.307 12 V C 0.307 176.421 176.094 0.034 0.000 1.051 12 V CA -0.786 61.522 62.300 0.013 0.000 0.893 12 V CB 1.668 33.480 31.823 -0.019 0.000 0.999 12 V HN 0.833 nan 8.190 nan 0.000 0.426 13 A N 5.482 128.317 122.820 0.026 0.000 2.362 13 A HA 0.709 5.029 4.320 0.000 0.000 0.276 13 A C -2.424 175.172 177.584 0.020 0.000 1.153 13 A CA -1.536 50.520 52.037 0.031 0.000 0.813 13 A CB -0.126 18.888 19.000 0.023 0.000 1.081 13 A HN 0.700 nan 8.150 nan 0.000 0.507 14 P HA 0.019 nan 4.420 nan 0.000 0.255 14 P C -0.132 177.172 177.300 0.008 0.000 1.151 14 P CA 1.270 64.382 63.100 0.020 0.000 0.767 14 P CB 0.018 31.730 31.700 0.020 0.000 0.736 15 S N 1.134 116.835 115.700 0.002 0.000 3.530 15 S HA -0.101 4.369 4.470 0.000 0.000 0.618 15 S C -0.375 174.218 174.600 -0.012 0.000 0.591 15 S CA 0.445 58.641 58.200 -0.007 0.000 1.420 15 S CB -1.016 62.180 63.200 -0.006 0.000 0.954 15 S HN 0.750 nan 8.310 nan 0.000 0.956 16 Q N 0.494 120.281 119.800 -0.022 0.000 2.889 16 Q HA 0.334 4.674 4.340 0.000 0.000 0.262 16 Q C -0.725 175.247 176.000 -0.047 0.000 0.966 16 Q CA 0.147 55.933 55.803 -0.028 0.000 0.858 16 Q CB 0.661 29.388 28.738 -0.019 0.000 1.845 16 Q HN 0.807 nan 8.270 nan 0.000 0.464 17 S N 1.365 117.035 115.700 -0.050 0.000 2.560 17 S HA 0.281 4.751 4.470 0.000 0.000 0.323 17 S C 0.005 174.550 174.600 -0.092 0.000 1.191 17 S CA -0.487 57.672 58.200 -0.069 0.000 1.231 17 S CB -0.316 62.850 63.200 -0.057 0.000 1.224 17 S HN 0.530 nan 8.310 nan 0.000 0.545 18 L N 3.785 124.932 121.223 -0.127 0.000 2.361 18 L HA 0.491 4.831 4.340 0.000 0.000 0.278 18 L C -0.309 176.438 176.870 -0.204 0.000 1.113 18 L CA 0.505 55.237 54.840 -0.181 0.000 0.849 18 L CB 0.587 42.489 42.059 -0.261 0.000 1.155 18 L HN 0.657 nan 8.230 nan 0.000 0.452 19 S N 5.966 121.554 115.700 -0.187 0.000 2.513 19 S HA 0.794 5.264 4.470 0.000 0.000 0.299 19 S C -0.541 173.933 174.600 -0.210 0.000 1.087 19 S CA -0.545 57.543 58.200 -0.188 0.000 1.012 19 S CB 1.536 64.658 63.200 -0.131 0.000 1.044 19 S HN 0.569 nan 8.310 nan 0.000 0.485 20 I N 1.245 121.676 120.570 -0.232 0.000 2.894 20 I HA 0.481 4.651 4.170 0.000 0.000 0.302 20 I C -0.916 175.171 176.117 -0.051 0.000 1.188 20 I CA -0.611 60.592 61.300 -0.161 0.000 1.014 20 I CB 2.870 40.734 38.000 -0.227 0.000 1.242 20 I HN 0.476 nan 8.210 nan 0.000 0.430 21 T N 2.384 116.965 114.554 0.045 0.000 2.890 21 T HA 0.207 4.557 4.350 0.000 0.000 0.295 21 T C -1.018 173.814 174.700 0.221 0.000 0.993 21 T CA -0.325 61.823 62.100 0.079 0.000 0.979 21 T CB 1.269 70.000 68.868 -0.228 0.000 0.967 21 T HN 0.626 nan 8.240 nan 0.000 0.441 22 c N 5.104 123.924 118.600 0.366 0.000 2.265 22 c HA 0.670 5.240 4.570 0.000 0.000 0.332 22 c C 0.403 174.576 174.090 0.139 0.000 1.248 22 c CA -0.205 56.242 56.329 0.196 0.000 1.727 22 c CB -1.469 41.021 42.510 -0.035 0.000 2.348 22 c HN 0.938 nan 8.230 nan 0.000 0.519 23 T N 6.075 120.676 114.554 0.080 0.000 2.770 23 T HA 0.566 4.916 4.350 0.000 0.000 0.283 23 T C -0.097 174.600 174.700 -0.004 0.000 0.988 23 T CA -0.514 61.615 62.100 0.048 0.000 0.957 23 T CB 1.025 69.915 68.868 0.036 0.000 0.930 23 T HN 0.970 nan 8.240 nan 0.000 0.443 24 V N 0.023 119.902 119.914 -0.058 0.000 3.046 24 V HA 1.027 5.147 4.120 0.000 0.000 0.316 24 V C -0.411 175.502 176.094 -0.301 0.000 1.104 24 V CA -1.054 61.152 62.300 -0.157 0.000 1.006 24 V CB 1.938 33.654 31.823 -0.179 0.000 1.058 24 V HN 1.098 nan 8.190 nan 0.000 0.440 25 S N 0.317 115.781 115.700 -0.393 0.000 2.543 25 S HA 0.835 5.305 4.470 0.000 0.000 0.271 25 S C 0.326 174.723 174.600 -0.339 0.000 1.148 25 S CA 0.410 58.421 58.200 -0.315 0.000 0.914 25 S CB 1.181 64.298 63.200 -0.139 0.000 1.096 25 S HN 2.809 nan 8.310 nan 0.000 0.471 26 G N 1.511 110.140 108.800 -0.285 0.000 2.339 26 G HA2 -0.093 3.867 3.960 0.000 0.000 0.209 26 G HA3 -0.093 3.867 3.960 0.000 0.000 0.209 26 G C -0.201 174.651 174.900 -0.081 0.000 1.015 26 G CA 0.151 45.179 45.100 -0.120 0.000 0.635 26 G HN 1.769 nan 8.290 nan 0.000 0.499 27 F N 0.776 120.647 119.950 -0.130 0.000 2.594 27 F HA 0.931 5.458 4.527 0.000 0.000 0.335 27 F C -2.821 172.925 175.800 -0.091 0.000 1.058 27 F CA -3.219 54.660 58.000 -0.202 0.000 0.981 27 F CB 0.669 39.309 39.000 -0.601 0.000 1.289 27 F HN -0.008 nan 8.300 nan 0.000 0.490 28 P HA 0.375 nan 4.420 nan 0.000 0.300 28 P C 0.361 177.867 177.300 0.344 0.000 1.326 28 P CA -0.577 62.633 63.100 0.184 0.000 0.844 28 P CB 2.034 33.849 31.700 0.191 0.000 0.992 29 L N 1.371 122.710 121.223 0.195 0.000 2.217 29 L HA -0.128 4.212 4.340 0.000 0.000 0.211 29 L C 2.352 179.366 176.870 0.239 0.000 1.107 29 L CA 2.150 57.143 54.840 0.255 0.000 0.783 29 L CB -0.809 41.332 42.059 0.137 0.000 0.919 29 L HN 0.547 nan 8.230 nan 0.000 0.442 30 T N -1.375 113.286 114.554 0.178 0.000 2.721 30 T HA -0.231 4.119 4.350 0.000 0.000 0.268 30 T C 1.219 176.025 174.700 0.177 0.000 1.038 30 T CA 1.662 63.852 62.100 0.149 0.000 1.145 30 T CB -0.115 68.819 68.868 0.109 0.000 0.858 30 T HN 0.357 nan 8.240 nan 0.000 0.459 31 A N -1.095 121.850 122.820 0.208 0.000 2.610 31 A HA 0.629 4.949 4.320 0.000 0.000 0.291 31 A C -0.456 177.072 177.584 -0.093 0.000 1.116 31 A CA -0.723 51.363 52.037 0.081 0.000 0.963 31 A CB 0.326 19.337 19.000 0.019 0.000 1.220 31 A HN 0.547 nan 8.150 nan 0.000 0.530 32 Y N -1.727 118.640 120.300 0.111 0.000 2.588 32 Y HA 0.572 5.122 4.550 0.000 0.000 0.343 32 Y C 0.713 176.728 175.900 0.191 0.000 1.065 32 Y CA -0.639 57.474 58.100 0.023 0.000 1.038 32 Y CB 1.784 40.156 38.460 -0.147 0.000 1.297 32 Y HN 0.178 nan 8.280 nan 0.000 0.467 33 G N 0.515 109.502 108.800 0.311 0.000 2.389 33 G HA2 0.552 4.512 3.960 0.000 0.000 0.317 33 G HA3 0.552 4.512 3.960 0.000 0.000 0.317 33 G C -1.719 173.164 174.900 -0.030 0.000 1.137 33 G CA -0.575 44.581 45.100 0.093 0.000 0.870 33 G HN 0.384 nan 8.290 nan 0.000 0.496 34 V N 2.785 122.653 119.914 -0.077 0.000 2.380 34 V HA 0.251 4.371 4.120 0.000 0.000 0.286 34 V C -0.456 175.483 176.094 -0.259 0.000 1.015 34 V CA -1.182 61.015 62.300 -0.171 0.000 0.834 34 V CB 0.999 32.744 31.823 -0.130 0.000 1.009 34 V HN 0.662 nan 8.190 nan 0.000 0.428 35 N N 2.563 121.090 118.700 -0.289 0.000 2.364 35 N HA 0.521 5.261 4.740 0.000 0.000 0.264 35 N C -1.049 174.247 175.510 -0.356 0.000 1.263 35 N CA -0.300 52.655 53.050 -0.158 0.000 0.959 35 N CB 0.711 39.173 38.487 -0.041 0.000 1.204 35 N HN 0.644 nan 8.380 nan 0.000 0.550 36 W N -0.277 121.006 121.300 -0.027 0.000 2.802 36 W HA 0.461 5.121 4.660 0.000 0.000 0.331 36 W C -1.161 175.371 176.519 0.021 0.000 1.021 36 W CA -0.612 56.725 57.345 -0.013 0.000 1.259 36 W CB 1.021 30.466 29.460 -0.026 0.000 1.323 36 W HN -0.025 nan 8.180 nan 0.000 0.432 37 V N 4.439 124.552 119.914 0.332 0.000 2.612 37 V HA 0.600 4.720 4.120 0.000 0.000 0.301 37 V C 0.308 176.640 176.094 0.397 0.000 1.046 37 V CA -0.981 61.539 62.300 0.367 0.000 0.946 37 V CB 1.595 33.670 31.823 0.421 0.000 1.003 37 V HN 0.574 nan 8.190 nan 0.000 0.459 38 R N 2.860 123.500 120.500 0.233 0.000 2.875 38 R HA 0.822 5.162 4.340 0.000 0.000 0.251 38 R C -0.932 175.387 176.300 0.032 0.000 1.123 38 R CA -0.967 55.114 56.100 -0.031 0.000 1.064 38 R CB 1.712 31.768 30.300 -0.406 0.000 1.205 38 R HN 0.605 nan 8.270 nan 0.000 0.503 39 Q N 0.806 120.537 119.800 -0.115 0.000 2.444 39 Q HA 0.325 4.665 4.340 0.000 0.000 0.239 39 Q C -2.720 173.241 176.000 -0.064 0.000 0.853 39 Q CA -2.005 53.799 55.803 0.002 0.000 0.856 39 Q CB 2.543 31.376 28.738 0.158 0.000 1.413 39 Q HN 0.457 nan 8.270 nan 0.000 0.437 40 P HA 0.160 nan 4.420 nan 0.000 0.271 40 P C -2.602 174.696 177.300 -0.003 0.000 1.218 40 P CA -1.129 61.954 63.100 -0.029 0.000 0.780 40 P CB 0.038 31.738 31.700 -0.000 0.000 0.901 41 P HA 0.099 nan 4.420 nan 0.000 0.267 41 P C 0.657 177.974 177.300 0.027 0.000 1.209 41 P CA 0.885 63.993 63.100 0.013 0.000 0.763 41 P CB -0.018 31.693 31.700 0.020 0.000 0.816 42 G N 2.022 110.840 108.800 0.030 0.000 2.298 42 G HA2 -0.243 3.717 3.960 0.000 0.000 0.287 42 G HA3 -0.243 3.717 3.960 0.000 0.000 0.287 42 G C -0.429 174.490 174.900 0.031 0.000 1.075 42 G CA -0.195 44.925 45.100 0.032 0.000 0.960 42 G HN 0.615 nan 8.290 nan 0.000 0.502 43 K N -0.710 119.710 120.400 0.033 0.000 2.575 43 K HA 0.492 4.812 4.320 0.000 0.000 0.255 43 K C 0.660 177.286 176.600 0.044 0.000 0.953 43 K CA -0.555 55.753 56.287 0.035 0.000 0.840 43 K CB 1.514 34.033 32.500 0.033 0.000 1.303 43 K HN 0.840 nan 8.250 nan 0.000 0.438 44 G N 2.571 111.397 108.800 0.043 0.000 2.669 44 G HA2 -0.050 3.911 3.960 0.000 0.000 0.227 44 G HA3 -0.050 3.911 3.960 0.000 0.000 0.227 44 G C 0.391 175.338 174.900 0.078 0.000 1.210 44 G CA -0.114 45.016 45.100 0.051 0.000 0.855 44 G HN 0.461 nan 8.290 nan 0.000 0.551 45 L N 0.012 121.293 121.223 0.098 0.000 2.479 45 L HA 0.478 4.818 4.340 0.000 0.000 0.270 45 L C 0.666 177.636 176.870 0.167 0.000 1.236 45 L CA -0.068 54.869 54.840 0.162 0.000 0.823 45 L CB 0.210 42.395 42.059 0.209 0.000 1.098 45 L HN 0.828 nan 8.230 nan 0.000 0.500 46 E N -0.039 120.286 120.200 0.208 0.000 2.343 46 E HA 0.208 4.558 4.350 0.000 0.000 0.286 46 E C -1.451 175.322 176.600 0.288 0.000 0.915 46 E CA -0.890 55.640 56.400 0.216 0.000 0.784 46 E CB 0.812 30.602 29.700 0.150 0.000 1.251 46 E HN 0.498 nan 8.360 nan 0.000 0.407 47 W N 4.915 126.289 121.300 0.122 0.000 2.079 47 W HA 0.252 4.912 4.660 -0.000 0.000 0.354 47 W C -0.303 176.303 176.519 0.145 0.000 1.302 47 W CA 0.088 57.507 57.345 0.123 0.000 1.281 47 W CB 0.655 30.166 29.460 0.085 0.000 1.165 47 W HN 0.757 nan 8.180 nan 0.000 0.603 48 L N 2.249 123.025 121.223 -0.745 0.000 2.688 48 L HA 0.498 4.838 4.340 0.000 0.000 0.216 48 L C 0.891 177.053 176.870 -1.180 0.000 1.036 48 L CA 0.400 54.859 54.840 -0.634 0.000 0.906 48 L CB -0.111 41.837 42.059 -0.186 0.000 1.501 48 L HN 0.570 nan 8.230 nan 0.000 0.489 49 G N 0.306 108.257 108.800 -1.415 0.000 2.547 49 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 49 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 49 G C -1.911 172.942 174.900 -0.078 0.000 1.471 49 G CA -0.379 44.208 45.100 -0.855 0.000 0.798 49 G HN -0.106 nan 8.290 nan 0.000 0.504 50 M N 0.822 120.507 119.600 0.142 0.000 2.619 50 M HA 0.873 5.353 4.480 0.000 0.000 0.297 50 M C -1.841 174.439 176.300 -0.033 0.000 1.229 50 M CA -1.171 54.183 55.300 0.091 0.000 0.860 50 M CB 2.571 35.184 32.600 0.021 0.000 1.741 50 M HN 0.642 nan 8.290 nan 0.000 0.462 51 I N 2.938 123.475 120.570 -0.054 0.000 2.548 51 I HA 0.446 4.616 4.170 0.000 0.000 0.287 51 I C -1.589 174.567 176.117 0.065 0.000 1.103 51 I CA -0.444 60.890 61.300 0.056 0.000 1.049 51 I CB 1.166 39.212 38.000 0.077 0.000 1.232 51 I HN 0.899 nan 8.210 nan 0.000 0.429 52 W N 4.876 126.139 121.300 -0.060 0.000 1.835 52 W HA 0.531 5.191 4.660 0.000 0.000 0.458 52 W C 1.670 178.225 176.519 0.060 0.000 1.983 52 W CA 0.612 57.909 57.345 -0.079 0.000 2.219 52 W CB -0.600 28.671 29.460 -0.315 0.000 1.539 52 W HN 0.551 nan 8.180 nan 0.000 0.760 53 G N 0.355 109.424 108.800 0.449 0.000 2.464 53 G HA2 -0.242 3.718 3.960 0.000 0.000 0.214 53 G HA3 -0.242 3.718 3.960 0.000 0.000 0.214 53 G C 0.809 175.822 174.900 0.189 0.000 1.218 53 G CA 1.189 46.474 45.100 0.308 0.000 0.794 53 G HN 0.566 nan 8.290 nan 0.000 0.542 54 D N 0.847 121.329 120.400 0.137 0.000 2.403 54 D HA 0.171 4.811 4.640 0.000 0.000 0.260 54 D C 1.592 177.907 176.300 0.025 0.000 1.243 54 D CA 0.603 54.626 54.000 0.039 0.000 0.918 54 D CB -1.043 39.736 40.800 -0.036 0.000 0.939 54 D HN 0.570 nan 8.370 nan 0.000 0.507 55 G N 0.189 109.039 108.800 0.083 0.000 2.187 55 G HA2 -0.346 3.614 3.960 0.000 0.000 0.261 55 G HA3 -0.346 3.614 3.960 0.000 0.000 0.261 55 G C 0.100 175.038 174.900 0.063 0.000 1.000 55 G CA -0.054 45.089 45.100 0.071 0.000 0.718 55 G HN 0.465 nan 8.290 nan 0.000 0.519 56 N N 1.171 119.903 118.700 0.054 0.000 2.497 56 N HA 0.441 5.181 4.740 0.000 0.000 0.268 56 N C 0.436 176.068 175.510 0.203 0.000 1.171 56 N CA 0.932 53.990 53.050 0.014 0.000 0.948 56 N CB 0.956 39.249 38.487 -0.325 0.000 1.069 56 N HN 0.444 nan 8.380 nan 0.000 0.460 57 T N -0.714 113.893 114.554 0.088 0.000 2.770 57 T HA 0.436 4.786 4.350 0.000 0.000 0.283 57 T C -0.765 173.887 174.700 -0.081 0.000 0.988 57 T CA -1.023 61.030 62.100 -0.078 0.000 0.957 57 T CB 1.355 70.112 68.868 -0.186 0.000 0.930 57 T HN 0.143 nan 8.240 nan 0.000 0.443 58 D N 2.361 122.736 120.400 -0.042 0.000 2.308 58 D HA 0.407 5.047 4.640 0.000 0.000 0.242 58 D C -0.690 175.582 176.300 -0.047 0.000 1.059 58 D CA -0.238 53.844 54.000 0.137 0.000 0.830 58 D CB 1.393 42.445 40.800 0.420 0.000 1.161 58 D HN 0.581 nan 8.370 nan 0.000 0.494 59 Y N 0.132 120.498 120.300 0.111 0.000 2.549 59 Y HA 0.243 4.793 4.550 0.000 0.000 0.339 59 Y C 0.875 176.719 175.900 -0.094 0.000 1.053 59 Y CA -1.462 56.548 58.100 -0.150 0.000 1.105 59 Y CB 0.967 39.361 38.460 -0.109 0.000 1.258 59 Y HN 0.166 nan 8.280 nan 0.000 0.478 60 N N 0.702 119.303 118.700 -0.166 0.000 2.411 60 N HA -0.082 4.658 4.740 0.000 0.000 0.261 60 N C 1.019 176.604 175.510 0.125 0.000 1.248 60 N CA 0.807 53.905 53.050 0.080 0.000 0.885 60 N CB 0.997 39.473 38.487 -0.018 0.000 1.062 60 N HN 0.739 nan 8.380 nan 0.000 0.471 61 S N 3.198 119.001 115.700 0.172 0.000 2.402 61 S HA -0.217 4.253 4.470 0.000 0.000 0.233 61 S C 1.588 176.228 174.600 0.067 0.000 1.030 61 S CA 0.967 59.236 58.200 0.115 0.000 1.003 61 S CB -0.588 62.681 63.200 0.116 0.000 0.813 61 S HN 0.676 nan 8.310 nan 0.000 0.477 62 A N 0.658 123.520 122.820 0.070 0.000 2.259 62 A HA 0.480 4.801 4.320 0.000 0.000 0.208 62 A C 0.949 178.545 177.584 0.020 0.000 1.201 62 A CA 0.033 52.097 52.037 0.045 0.000 0.824 62 A CB -0.424 18.611 19.000 0.058 0.000 0.838 62 A HN 0.585 nan 8.150 nan 0.000 0.485 63 L N 1.299 122.524 121.223 0.003 0.000 2.709 63 L HA 0.184 4.524 4.340 0.000 0.000 0.236 63 L C -0.002 176.815 176.870 -0.089 0.000 1.266 63 L CA -0.551 54.266 54.840 -0.038 0.000 0.987 63 L CB 0.238 42.271 42.059 -0.044 0.000 1.306 63 L HN 0.381 nan 8.230 nan 0.000 0.467 64 K N -0.348 120.012 120.400 -0.065 0.000 2.402 64 K HA 0.138 4.458 4.320 0.000 0.000 0.285 64 K C 0.576 177.105 176.600 -0.118 0.000 1.054 64 K CA -0.159 56.079 56.287 -0.082 0.000 1.001 64 K CB 0.647 33.121 32.500 -0.042 0.000 0.946 64 K HN 0.246 nan 8.250 nan 0.000 0.473 65 S N 1.658 117.250 115.700 -0.181 0.000 3.297 65 S HA -0.205 4.265 4.470 0.000 0.000 0.393 65 S C 0.786 175.300 174.600 -0.143 0.000 0.972 65 S CA 1.445 59.535 58.200 -0.182 0.000 1.182 65 S CB -0.952 62.176 63.200 -0.120 0.000 0.888 65 S HN 0.830 nan 8.310 nan 0.000 0.465 66 R N -1.263 119.147 120.500 -0.150 0.000 2.373 66 R HA 0.321 4.661 4.340 0.000 0.000 0.221 66 R C 0.717 176.936 176.300 -0.136 0.000 0.893 66 R CA -0.153 55.879 56.100 -0.114 0.000 1.049 66 R CB 0.184 30.439 30.300 -0.076 0.000 1.119 66 R HN 0.288 nan 8.270 nan 0.000 0.535 67 L N -0.870 120.236 121.223 -0.196 0.000 2.874 67 L HA 0.456 4.796 4.340 0.000 0.000 0.229 67 L C -0.330 176.430 176.870 -0.183 0.000 1.200 67 L CA 0.156 54.889 54.840 -0.177 0.000 0.976 67 L CB 1.433 43.420 42.059 -0.120 0.000 1.887 67 L HN -0.022 nan 8.230 nan 0.000 0.543 68 S N -0.130 115.579 115.700 0.015 0.000 4.291 68 S HA 0.183 4.653 4.470 0.000 0.000 0.079 68 S C -0.974 173.760 174.600 0.225 0.000 0.856 68 S CA -0.634 57.660 58.200 0.157 0.000 0.837 68 S CB -1.290 61.910 63.200 0.001 0.000 0.909 68 S HN 0.333 nan 8.310 nan 0.000 0.741 69 I N 3.219 124.011 120.570 0.369 0.000 2.638 69 I HA 0.611 4.781 4.170 0.000 0.000 0.286 69 I C 0.704 176.923 176.117 0.170 0.000 1.088 69 I CA 0.104 61.524 61.300 0.200 0.000 1.397 69 I CB 1.451 39.554 38.000 0.172 0.000 1.414 69 I HN 0.607 nan 8.210 nan 0.000 0.566 70 S N 4.856 120.646 115.700 0.149 0.000 2.537 70 S HA 0.560 5.030 4.470 0.000 0.000 0.271 70 S C -1.065 173.492 174.600 -0.072 0.000 1.148 70 S CA -1.089 57.132 58.200 0.035 0.000 0.868 70 S CB 1.766 64.956 63.200 -0.017 0.000 1.115 70 S HN 0.725 nan 8.310 nan 0.000 0.461 71 K N 1.024 121.353 120.400 -0.118 0.000 2.221 71 K HA 0.675 4.995 4.320 0.000 0.000 0.243 71 K C -1.470 174.938 176.600 -0.319 0.000 0.968 71 K CA -0.760 55.425 56.287 -0.170 0.000 0.846 71 K CB 1.461 33.959 32.500 -0.005 0.000 1.141 71 K HN 0.417 nan 8.250 nan 0.000 0.434 72 D N 1.119 121.322 120.400 -0.328 0.000 2.477 72 D HA 0.118 4.758 4.640 0.000 0.000 0.239 72 D C 0.245 176.520 176.300 -0.043 0.000 1.102 72 D CA -0.599 53.286 54.000 -0.192 0.000 0.901 72 D CB 0.327 41.020 40.800 -0.177 0.000 1.026 72 D HN 0.761 nan 8.370 nan 0.000 0.515 73 N N 1.125 119.812 118.700 -0.021 0.000 2.165 73 N HA -0.379 4.362 4.740 0.000 0.000 0.198 73 N C 1.465 176.986 175.510 0.018 0.000 0.999 73 N CA 2.108 55.168 53.050 0.017 0.000 0.893 73 N CB -0.160 38.341 38.487 0.022 0.000 1.025 73 N HN 0.321 nan 8.380 nan 0.000 0.456 74 S N 0.206 115.914 115.700 0.014 0.000 2.371 74 S HA 0.038 4.508 4.470 0.000 0.000 0.221 74 S C 1.429 176.044 174.600 0.025 0.000 1.036 74 S CA 0.260 58.471 58.200 0.018 0.000 0.965 74 S CB -0.027 63.184 63.200 0.018 0.000 0.845 74 S HN 0.180 nan 8.310 nan 0.000 0.475 75 K N 1.765 122.192 120.400 0.045 0.000 2.476 75 K HA 0.296 4.616 4.320 0.000 0.000 0.196 75 K C 0.077 176.714 176.600 0.061 0.000 1.025 75 K CA 0.392 56.718 56.287 0.064 0.000 1.138 75 K CB -0.172 32.397 32.500 0.115 0.000 0.860 75 K HN 0.419 nan 8.250 nan 0.000 0.515 76 S N 1.578 117.298 115.700 0.032 0.000 3.581 76 S HA -0.203 4.267 4.470 0.000 0.000 0.354 76 S C -0.165 174.458 174.600 0.039 0.000 1.059 76 S CA 1.009 59.207 58.200 -0.004 0.000 1.060 76 S CB -1.688 61.473 63.200 -0.064 0.000 0.908 76 S HN 0.693 nan 8.310 nan 0.000 0.475 77 Q N -1.167 118.710 119.800 0.127 0.000 2.285 77 Q HA 0.709 5.049 4.340 0.000 0.000 0.269 77 Q C -0.910 175.270 176.000 0.301 0.000 1.030 77 Q CA -1.116 54.837 55.803 0.248 0.000 0.788 77 Q CB 1.868 30.830 28.738 0.373 0.000 1.266 77 Q HN 0.132 nan 8.270 nan 0.000 0.438 78 V N 3.924 124.016 119.914 0.297 0.000 2.465 78 V HA 0.401 4.521 4.120 0.000 0.000 0.279 78 V C 0.060 176.566 176.094 0.688 0.000 1.045 78 V CA -0.301 62.191 62.300 0.320 0.000 0.938 78 V CB 0.020 31.963 31.823 0.201 0.000 0.986 78 V HN 0.723 nan 8.190 nan 0.000 0.467 79 F N 3.571 123.678 119.950 0.262 0.000 2.266 79 F HA 0.704 5.231 4.527 0.000 0.000 0.306 79 F C 0.226 176.162 175.800 0.227 0.000 1.016 79 F CA -1.089 57.046 58.000 0.224 0.000 1.127 79 F CB 0.885 39.945 39.000 0.100 0.000 1.735 79 F HN 0.277 nan 8.300 nan 0.000 0.540 80 L N 0.898 122.210 121.223 0.148 0.000 2.735 80 L HA 0.311 4.651 4.340 0.000 0.000 0.258 80 L C -1.587 175.149 176.870 -0.224 0.000 0.920 80 L CA -0.558 54.119 54.840 -0.272 0.000 0.958 80 L CB 2.266 43.680 42.059 -1.076 0.000 1.499 80 L HN 0.574 nan 8.230 nan 0.000 0.441 81 K N 4.103 124.395 120.400 -0.182 0.000 2.422 81 K HA 0.771 5.091 4.320 0.000 0.000 0.251 81 K C -1.414 175.078 176.600 -0.180 0.000 0.933 81 K CA -0.469 55.725 56.287 -0.155 0.000 0.798 81 K CB 2.311 34.772 32.500 -0.066 0.000 1.238 81 K HN 0.614 nan 8.250 nan 0.000 0.428 82 M N 3.543 123.034 119.600 -0.182 0.000 2.234 82 M HA 0.355 4.835 4.480 0.000 0.000 0.267 82 M C -1.879 174.347 176.300 -0.123 0.000 1.022 82 M CA -0.306 54.895 55.300 -0.165 0.000 0.993 82 M CB 1.333 33.804 32.600 -0.215 0.000 1.836 82 M HN 0.701 nan 8.290 nan 0.000 0.479 83 N N 1.600 120.244 118.700 -0.093 0.000 2.491 83 N HA 0.539 5.279 4.740 0.000 0.000 0.279 83 N C -0.604 174.874 175.510 -0.053 0.000 1.236 83 N CA -0.831 52.178 53.050 -0.069 0.000 0.982 83 N CB 1.119 39.570 38.487 -0.060 0.000 1.194 83 N HN 0.708 nan 8.380 nan 0.000 0.582 84 S N -0.405 115.271 115.700 -0.040 0.000 3.254 84 S HA -0.199 4.271 4.470 0.000 0.000 0.327 84 S C -0.244 174.343 174.600 -0.022 0.000 0.892 84 S CA -0.212 57.972 58.200 -0.027 0.000 1.357 84 S CB -1.310 61.876 63.200 -0.024 0.000 1.022 84 S HN 0.429 nan 8.310 nan 0.000 0.524 85 L N 3.600 124.811 121.223 -0.021 0.000 2.456 85 L HA 0.562 4.902 4.340 0.000 0.000 0.257 85 L C 0.643 177.519 176.870 0.011 0.000 1.162 85 L CA -0.305 54.530 54.840 -0.008 0.000 0.808 85 L CB 0.858 42.909 42.059 -0.013 0.000 1.136 85 L HN 0.614 nan 8.230 nan 0.000 0.466 86 Q N -1.055 118.762 119.800 0.027 0.000 2.565 86 Q HA 0.189 4.529 4.340 0.000 0.000 0.294 86 Q C 0.469 176.497 176.000 0.047 0.000 1.005 86 Q CA -0.150 55.672 55.803 0.032 0.000 0.771 86 Q CB 1.744 30.496 28.738 0.025 0.000 1.486 86 Q HN 0.734 nan 8.270 nan 0.000 0.422 87 T N -2.709 111.872 114.554 0.044 0.000 3.077 87 T HA -0.131 4.219 4.350 0.000 0.000 0.269 87 T C 0.442 175.176 174.700 0.056 0.000 1.146 87 T CA 1.907 64.039 62.100 0.054 0.000 1.091 87 T CB -0.147 68.749 68.868 0.047 0.000 0.892 87 T HN 0.581 nan 8.240 nan 0.000 0.533 88 D N -0.378 120.053 120.400 0.051 0.000 2.398 88 D HA 0.079 4.719 4.640 0.000 0.000 0.210 88 D C 0.973 177.305 176.300 0.055 0.000 1.094 88 D CA -0.208 53.820 54.000 0.048 0.000 0.839 88 D CB -0.173 40.650 40.800 0.040 0.000 0.963 88 D HN 0.255 nan 8.370 nan 0.000 0.506 89 D N 0.433 120.879 120.400 0.078 0.000 2.355 89 D HA -0.038 4.602 4.640 0.000 0.000 0.218 89 D C 0.203 176.596 176.300 0.155 0.000 1.004 89 D CA 0.452 54.532 54.000 0.132 0.000 0.880 89 D CB -0.435 40.461 40.800 0.160 0.000 0.911 89 D HN 0.074 nan 8.370 nan 0.000 0.528 90 T N 1.673 116.288 114.554 0.101 0.000 2.642 90 T HA 0.283 4.633 4.350 0.000 0.000 0.258 90 T C 0.161 174.877 174.700 0.026 0.000 1.022 90 T CA 0.280 62.430 62.100 0.083 0.000 1.266 90 T CB -0.209 68.703 68.868 0.074 0.000 0.987 90 T HN 0.184 nan 8.240 nan 0.000 0.518 91 A N 4.083 126.898 122.820 -0.008 0.000 2.564 91 A HA 0.738 5.058 4.320 0.000 0.000 0.291 91 A C -0.708 176.718 177.584 -0.263 0.000 1.102 91 A CA -1.021 50.896 52.037 -0.199 0.000 0.660 91 A CB 1.199 19.952 19.000 -0.412 0.000 1.283 91 A HN 0.640 nan 8.150 nan 0.000 0.430 92 R N 0.250 120.559 120.500 -0.319 0.000 2.229 92 R HA 0.542 4.882 4.340 0.000 0.000 0.328 92 R C -1.838 174.208 176.300 -0.424 0.000 1.009 92 R CA -0.138 55.772 56.100 -0.318 0.000 0.864 92 R CB 0.334 30.444 30.300 -0.317 0.000 1.085 92 R HN 0.630 nan 8.270 nan 0.000 0.453 93 Y N 4.872 125.101 120.300 -0.118 0.000 2.841 93 Y HA 0.220 4.770 4.550 0.000 0.000 0.329 93 Y C -0.672 175.326 175.900 0.165 0.000 1.062 93 Y CA -0.496 57.644 58.100 0.066 0.000 1.281 93 Y CB 0.398 38.892 38.460 0.056 0.000 1.147 93 Y HN 0.524 nan 8.280 nan 0.000 0.521 94 Y N 0.979 121.506 120.300 0.378 0.000 2.330 94 Y HA 0.323 4.873 4.550 0.000 0.000 0.341 94 Y C 0.781 176.836 175.900 0.260 0.000 1.278 94 Y CA -0.771 57.537 58.100 0.347 0.000 1.453 94 Y CB 0.653 39.390 38.460 0.461 0.000 1.342 94 Y HN 0.522 nan 8.280 nan 0.000 0.590 95 c N 0.863 119.551 118.600 0.147 0.000 2.481 95 c HA 0.987 5.557 4.570 0.000 0.000 0.324 95 c C -0.541 173.333 174.090 -0.360 0.000 1.170 95 c CA -0.574 55.495 56.329 -0.433 0.000 1.361 95 c CB 0.010 41.851 42.510 -1.116 0.000 1.977 95 c HN 1.060 nan 8.230 nan 0.000 0.459 96 A N 4.323 126.821 122.820 -0.536 0.000 2.532 96 A HA 0.910 5.230 4.320 0.000 0.000 0.290 96 A C -0.906 176.432 177.584 -0.410 0.000 1.143 96 A CA -0.791 50.932 52.037 -0.522 0.000 0.728 96 A CB 1.376 19.687 19.000 -1.149 0.000 1.317 96 A HN 1.058 nan 8.150 nan 0.000 0.414 97 R N 0.905 121.219 120.500 -0.311 0.000 2.297 97 R HA 0.301 4.641 4.340 0.000 0.000 0.308 97 R C -1.466 174.675 176.300 -0.265 0.000 1.029 97 R CA -0.305 55.602 56.100 -0.321 0.000 0.929 97 R CB 0.747 30.725 30.300 -0.537 0.000 1.046 97 R HN 0.773 nan 8.270 nan 0.000 0.461 98 D N 6.303 126.586 120.400 -0.194 0.000 2.460 98 D HA 0.254 4.894 4.640 0.000 0.000 0.232 98 D C -2.374 173.914 176.300 -0.019 0.000 1.079 98 D CA -1.741 52.179 54.000 -0.133 0.000 0.864 98 D CB 1.856 42.537 40.800 -0.198 0.000 1.048 98 D HN 0.241 nan 8.370 nan 0.000 0.523 99 P HA 0.096 nan 4.420 nan 0.000 0.273 99 P C -0.063 177.129 177.300 -0.181 0.000 1.428 99 P CA -0.275 62.726 63.100 -0.165 0.000 0.995 99 P CB -0.613 31.050 31.700 -0.060 0.000 1.286 100 Y N 1.258 121.438 120.300 -0.201 0.000 2.553 100 Y HA 0.259 4.809 4.550 0.000 0.000 0.303 100 Y C 1.713 177.566 175.900 -0.078 0.000 1.194 100 Y CA -0.100 57.910 58.100 -0.150 0.000 1.305 100 Y CB -1.024 37.345 38.460 -0.151 0.000 1.045 100 Y HN 0.223 nan 8.280 nan 0.000 0.514 101 G N 0.109 108.794 108.800 -0.192 0.000 2.624 101 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 101 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 101 G C 1.622 176.479 174.900 -0.071 0.000 1.274 101 G CA 0.789 45.812 45.100 -0.129 0.000 0.856 101 G HN 0.376 nan 8.290 nan 0.000 0.555 102 S N -0.423 115.221 115.700 -0.092 0.000 2.398 102 S HA 0.244 4.715 4.470 0.000 0.000 0.220 102 S C 0.885 175.454 174.600 -0.051 0.000 1.046 102 S CA 0.369 58.532 58.200 -0.061 0.000 0.953 102 S CB -0.033 63.130 63.200 -0.062 0.000 0.856 102 S HN 0.223 nan 8.310 nan 0.000 0.506 103 K N 1.727 122.090 120.400 -0.063 0.000 2.164 103 K HA 0.453 4.773 4.320 0.000 0.000 0.258 103 K C -2.747 173.821 176.600 -0.054 0.000 0.951 103 K CA -2.299 53.958 56.287 -0.050 0.000 0.844 103 K CB 1.467 33.936 32.500 -0.052 0.000 1.099 103 K HN 0.112 nan 8.250 nan 0.000 0.435 104 P HA -0.040 nan 4.420 nan 0.000 0.280 104 P C -0.381 176.892 177.300 -0.046 0.000 1.278 104 P CA -0.134 62.935 63.100 -0.052 0.000 0.787 104 P CB 0.311 31.997 31.700 -0.024 0.000 1.163 105 M N 0.842 120.405 119.600 -0.061 0.000 2.338 105 M HA 0.070 4.550 4.480 0.000 0.000 0.360 105 M C 0.259 176.607 176.300 0.079 0.000 1.547 105 M CA 0.836 56.089 55.300 -0.079 0.000 1.001 105 M CB -0.814 31.651 32.600 -0.226 0.000 2.008 105 M HN 0.315 nan 8.290 nan 0.000 0.464 106 D N 2.377 122.807 120.400 0.050 0.000 2.490 106 D HA 0.349 4.989 4.640 0.000 0.000 0.232 106 D C -0.659 175.817 176.300 0.294 0.000 1.053 106 D CA -0.762 53.355 54.000 0.196 0.000 0.914 106 D CB 0.685 41.535 40.800 0.083 0.000 1.431 106 D HN 0.790 nan 8.370 nan 0.000 0.483 107 Y N -1.231 119.152 120.300 0.138 0.000 3.016 107 Y HA -0.213 4.337 4.550 0.000 0.000 0.152 107 Y C -0.619 175.360 175.900 0.132 0.000 1.832 107 Y CA -0.606 57.556 58.100 0.103 0.000 0.998 107 Y CB -1.076 37.380 38.460 -0.006 0.000 1.507 107 Y HN 0.334 nan 8.280 nan 0.000 0.378 108 W N 1.267 122.586 121.300 0.031 0.000 2.184 108 W HA 0.482 5.142 4.660 0.000 0.000 0.338 108 W C 1.164 177.700 176.519 0.027 0.000 1.257 108 W CA 0.539 57.883 57.345 -0.001 0.000 1.243 108 W CB 0.288 29.696 29.460 -0.087 0.000 1.122 108 W HN 0.372 nan 8.180 nan 0.000 0.585 109 G N 0.919 109.890 108.800 0.285 0.000 2.447 109 G HA2 0.152 4.112 3.960 0.000 0.000 0.269 109 G HA3 0.152 4.112 3.960 0.000 0.000 0.269 109 G C 0.298 175.392 174.900 0.323 0.000 1.455 109 G CA 0.067 45.311 45.100 0.240 0.000 1.061 109 G HN 0.615 nan 8.290 nan 0.000 0.545 110 Q N -1.836 118.124 119.800 0.266 0.000 2.396 110 Q HA 0.451 4.791 4.340 0.000 0.000 0.220 110 Q C 0.992 177.148 176.000 0.260 0.000 0.900 110 Q CA 0.292 56.253 55.803 0.263 0.000 0.925 110 Q CB 0.492 29.304 28.738 0.124 0.000 1.065 110 Q HN 1.368 nan 8.270 nan 0.000 0.535 111 G N 0.703 109.608 108.800 0.176 0.000 2.692 111 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 111 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 111 G C -0.529 174.346 174.900 -0.043 0.000 1.243 111 G CA -0.297 44.785 45.100 -0.030 0.000 0.782 111 G HN 0.246 nan 8.290 nan 0.000 0.625 112 T N -0.998 113.564 114.554 0.013 0.000 2.881 112 T HA 0.707 5.057 4.350 0.000 0.000 0.278 112 T C 0.511 175.200 174.700 -0.019 0.000 0.982 112 T CA 0.552 62.660 62.100 0.012 0.000 0.989 112 T CB 1.572 70.474 68.868 0.056 0.000 1.058 112 T HN 1.415 nan 8.240 nan 0.000 0.529 113 S N 1.732 117.418 115.700 -0.023 0.000 2.622 113 S HA 0.530 5.000 4.470 0.000 0.000 0.283 113 S C -0.884 173.722 174.600 0.010 0.000 1.197 113 S CA -0.602 57.578 58.200 -0.032 0.000 1.146 113 S CB 0.250 63.398 63.200 -0.086 0.000 1.007 113 S HN 0.590 nan 8.310 nan 0.000 0.478 114 V N 4.869 124.855 119.914 0.120 0.000 2.407 114 V HA 0.474 4.594 4.120 0.000 0.000 0.278 114 V C 0.144 176.298 176.094 0.099 0.000 1.037 114 V CA -0.196 62.174 62.300 0.117 0.000 0.900 114 V CB 1.636 33.558 31.823 0.165 0.000 0.983 114 V HN 0.806 nan 8.190 nan 0.000 0.459 115 T N 4.384 118.962 114.554 0.040 0.000 2.824 115 T HA 0.502 4.852 4.350 0.000 0.000 0.282 115 T C -0.394 174.354 174.700 0.080 0.000 0.993 115 T CA -0.495 61.632 62.100 0.046 0.000 0.967 115 T CB 1.647 70.500 68.868 -0.025 0.000 0.960 115 T HN 0.297 nan 8.240 nan 0.000 0.441 116 V N 2.758 122.731 119.914 0.100 0.000 2.259 116 V HA 0.667 4.787 4.120 0.000 0.000 0.267 116 V C 0.195 176.362 176.094 0.122 0.000 1.051 116 V CA -0.486 61.871 62.300 0.095 0.000 0.830 116 V CB 0.283 32.148 31.823 0.071 0.000 1.080 116 V HN 0.951 nan 8.190 nan 0.000 0.467 117 S N 2.599 118.391 115.700 0.155 0.000 2.588 117 S HA 0.499 4.969 4.470 0.000 0.000 0.275 117 S C 0.966 175.632 174.600 0.111 0.000 1.130 117 S CA 0.181 58.477 58.200 0.160 0.000 0.855 117 S CB 2.356 65.751 63.200 0.325 0.000 1.116 117 S HN 0.805 nan 8.310 nan 0.000 0.472 118 S N 1.974 117.703 115.700 0.048 0.000 2.501 118 S HA 0.400 4.870 4.470 0.000 0.000 0.220 118 S C 1.015 175.615 174.600 0.001 0.000 0.997 118 S CA 0.278 58.492 58.200 0.023 0.000 0.919 118 S CB -0.495 62.704 63.200 -0.002 0.000 0.778 118 S HN 1.127 nan 8.310 nan 0.000 0.523 119 A N 2.248 125.036 122.820 -0.053 0.000 2.455 119 A HA 0.437 4.757 4.320 0.000 0.000 0.244 119 A C 0.443 177.993 177.584 -0.058 0.000 1.099 119 A CA -0.018 51.912 52.037 -0.179 0.000 0.786 119 A CB 0.156 18.820 19.000 -0.561 0.000 1.051 119 A HN 0.235 nan 8.150 nan 0.000 0.508 120 K N 0.444 120.796 120.400 -0.081 0.000 2.098 120 K HA 0.432 4.752 4.320 0.000 0.000 0.258 120 K C -0.103 176.593 176.600 0.159 0.000 0.973 120 K CA -0.185 56.127 56.287 0.042 0.000 0.898 120 K CB 1.192 33.700 32.500 0.013 0.000 1.057 120 K HN 0.732 nan 8.250 nan 0.000 0.447 121 T N 1.661 116.340 114.554 0.209 0.000 2.884 121 T HA 0.311 4.661 4.350 0.000 0.000 0.298 121 T C -0.203 174.612 174.700 0.192 0.000 0.998 121 T CA -0.258 62.010 62.100 0.281 0.000 1.124 121 T CB 0.336 69.343 68.868 0.230 0.000 0.931 121 T HN 0.424 nan 8.240 nan 0.000 0.531 122 T N 3.798 118.466 114.554 0.191 0.000 3.050 122 T HA 0.401 4.751 4.350 0.000 0.000 0.310 122 T C -2.751 171.905 174.700 -0.074 0.000 0.978 122 T CA -1.412 60.728 62.100 0.067 0.000 1.013 122 T CB 1.423 70.333 68.868 0.070 0.000 1.000 122 T HN 0.231 nan 8.240 nan 0.000 0.447 123 P HA 0.109 nan 4.420 nan 0.000 0.271 123 P C -2.526 174.666 177.300 -0.180 0.000 1.212 123 P CA -0.661 62.337 63.100 -0.170 0.000 0.788 123 P CB -0.269 31.395 31.700 -0.060 0.000 0.865 124 P HA 0.261 nan 4.420 nan 0.000 0.283 124 P C -0.818 176.394 177.300 -0.146 0.000 1.271 124 P CA -0.428 62.608 63.100 -0.107 0.000 0.841 124 P CB 0.932 32.527 31.700 -0.175 0.000 1.122 125 S N -0.335 115.253 115.700 -0.187 0.000 2.585 125 S HA 0.471 4.941 4.470 0.000 0.000 0.277 125 S C -0.331 173.936 174.600 -0.556 0.000 1.241 125 S CA -0.502 57.452 58.200 -0.410 0.000 1.041 125 S CB 0.493 63.382 63.200 -0.518 0.000 0.987 125 S HN 0.170 nan 8.310 nan 0.000 0.512 126 V N 3.953 123.503 119.914 -0.606 0.000 2.407 126 V HA 0.376 4.496 4.120 0.000 0.000 0.291 126 V C -1.645 174.246 176.094 -0.339 0.000 1.018 126 V CA -0.632 61.416 62.300 -0.420 0.000 0.842 126 V CB 0.950 32.635 31.823 -0.230 0.000 0.996 126 V HN 0.797 nan 8.190 nan 0.000 0.426 127 Y N 5.370 125.679 120.300 0.015 0.000 2.388 127 Y HA 0.460 5.010 4.550 0.000 0.000 0.328 127 Y C -2.268 173.659 175.900 0.045 0.000 0.963 127 Y CA -3.739 54.379 58.100 0.031 0.000 1.240 127 Y CB 1.364 39.847 38.460 0.039 0.000 1.118 127 Y HN 0.459 nan 8.280 nan 0.000 0.484 128 P HA -0.043 nan 4.420 nan 0.000 0.253 128 P C -0.597 176.803 177.300 0.167 0.000 1.159 128 P CA 0.721 63.921 63.100 0.167 0.000 0.779 128 P CB 0.270 32.063 31.700 0.156 0.000 0.745 129 L N 3.035 124.356 121.223 0.164 0.000 2.260 129 L HA 0.569 4.909 4.340 0.000 0.000 0.289 129 L C 0.858 177.795 176.870 0.112 0.000 1.057 129 L CA -0.492 54.426 54.840 0.130 0.000 0.811 129 L CB 0.852 42.982 42.059 0.119 0.000 1.184 129 L HN 0.311 nan 8.230 nan 0.000 0.429 130 A N 5.320 128.217 122.820 0.127 0.000 2.282 130 A HA 0.975 5.295 4.320 0.000 0.000 0.324 130 A C -2.412 175.247 177.584 0.124 0.000 1.119 130 A CA -1.287 50.846 52.037 0.160 0.000 0.880 130 A CB 0.606 19.783 19.000 0.295 0.000 1.294 130 A HN 0.510 nan 8.150 nan 0.000 0.493 131 P HA 0.467 nan 4.420 nan 0.000 0.297 131 P C -0.059 177.310 177.300 0.114 0.000 1.307 131 P CA -0.310 62.858 63.100 0.114 0.000 0.773 131 P CB 0.326 32.107 31.700 0.135 0.000 1.265 132 G N 0.039 108.889 108.800 0.084 0.000 2.349 132 G HA2 0.392 4.352 3.960 0.000 0.000 0.281 132 G HA3 0.392 4.352 3.960 0.000 0.000 0.281 132 G C 0.406 175.349 174.900 0.072 0.000 1.182 132 G CA -0.132 45.009 45.100 0.068 0.000 0.899 132 G HN 0.567 nan 8.290 nan 0.000 0.455 140 M N 3.458 123.068 119.600 0.017 0.000 2.158 140 M HA 0.573 5.053 4.480 0.000 0.000 0.326 140 M C -0.458 175.838 176.300 -0.006 0.000 1.014 140 M CA -0.952 54.349 55.300 0.002 0.000 0.961 140 M CB 0.744 33.337 32.600 -0.010 0.000 1.327 140 M HN 0.347 nan 8.290 nan 0.000 0.393 141 V N 3.692 123.608 119.914 0.003 0.000 2.811 141 V HA 0.393 4.514 4.120 0.000 0.000 0.302 141 V C 0.068 176.092 176.094 -0.117 0.000 1.063 141 V CA 0.560 62.848 62.300 -0.021 0.000 1.088 141 V CB 1.339 33.191 31.823 0.047 0.000 0.982 141 V HN 0.873 nan 8.190 nan 0.000 0.485 142 T N 7.546 122.016 114.554 -0.139 0.000 2.824 142 T HA 0.641 4.991 4.350 0.000 0.000 0.282 142 T C -0.478 174.067 174.700 -0.259 0.000 0.993 142 T CA -0.363 61.626 62.100 -0.186 0.000 0.967 142 T CB 1.488 70.298 68.868 -0.096 0.000 0.960 142 T HN 0.380 nan 8.240 nan 0.000 0.441 143 L N 1.328 122.334 121.223 -0.362 0.000 2.793 143 L HA 0.998 5.338 4.340 0.000 0.000 0.242 143 L C 0.857 177.636 176.870 -0.152 0.000 1.315 143 L CA -0.470 54.161 54.840 -0.347 0.000 1.263 143 L CB 0.539 42.279 42.059 -0.531 0.000 2.076 143 L HN 0.967 nan 8.230 nan 0.000 0.575 144 G N -1.319 107.502 108.800 0.035 0.000 2.219 144 G HA2 0.305 4.265 3.960 0.000 0.000 0.304 144 G HA3 0.305 4.265 3.960 0.000 0.000 0.304 144 G C -1.690 173.442 174.900 0.387 0.000 1.712 144 G CA -0.666 44.586 45.100 0.254 0.000 0.905 144 G HN 0.564 nan 8.290 nan 0.000 0.706 145 c N 1.230 120.133 118.600 0.506 0.000 2.534 145 c HA 0.733 5.303 4.570 0.000 0.000 0.385 145 c C 0.417 174.613 174.090 0.176 0.000 1.264 145 c CA -0.133 56.317 56.329 0.201 0.000 2.342 145 c CB 0.733 43.214 42.510 -0.048 0.000 2.564 145 c HN 0.773 nan 8.230 nan 0.000 0.603 146 L N 4.030 125.327 121.223 0.124 0.000 2.372 146 L HA 0.552 4.892 4.340 0.000 0.000 0.273 146 L C -0.735 176.157 176.870 0.036 0.000 0.989 146 L CA 0.101 55.017 54.840 0.126 0.000 0.841 146 L CB 1.249 43.422 42.059 0.189 0.000 1.225 146 L HN 0.499 nan 8.230 nan 0.000 0.414 147 V N 5.260 125.192 119.914 0.030 0.000 2.334 147 V HA 0.455 4.575 4.120 0.000 0.000 0.267 147 V C 0.003 176.169 176.094 0.119 0.000 1.040 147 V CA -0.536 61.750 62.300 -0.023 0.000 0.866 147 V CB 0.840 32.600 31.823 -0.105 0.000 1.019 147 V HN 0.693 nan 8.190 nan 0.000 0.468 148 K N 3.158 123.604 120.400 0.077 0.000 2.378 148 K HA 0.665 4.985 4.320 0.000 0.000 0.252 148 K C 0.648 177.329 176.600 0.136 0.000 0.931 148 K CA 0.208 56.587 56.287 0.152 0.000 0.794 148 K CB 1.853 34.440 32.500 0.145 0.000 1.181 148 K HN 0.776 nan 8.250 nan 0.000 0.425 149 G N 2.547 111.449 108.800 0.170 0.000 2.211 149 G HA2 -0.228 3.732 3.960 0.000 0.000 0.201 149 G HA3 -0.228 3.732 3.960 0.000 0.000 0.201 149 G C -0.607 174.357 174.900 0.107 0.000 0.997 149 G CA 0.303 45.463 45.100 0.099 0.000 0.652 149 G HN 0.674 nan 8.290 nan 0.000 0.500 150 Y N -0.331 119.989 120.300 0.034 0.000 2.307 150 Y HA 0.815 5.365 4.550 0.000 0.000 0.324 150 Y C -0.378 175.698 175.900 0.292 0.000 1.238 150 Y CA -2.668 55.424 58.100 -0.013 0.000 1.280 150 Y CB 0.903 39.233 38.460 -0.216 0.000 1.248 150 Y HN 0.541 nan 8.280 nan 0.000 0.508 151 F N 3.911 123.931 119.950 0.116 0.000 2.680 151 F HA 0.519 5.046 4.527 0.000 0.000 0.315 151 F C -3.127 172.864 175.800 0.319 0.000 1.099 151 F CA -1.950 56.190 58.000 0.234 0.000 1.033 151 F CB 1.935 40.992 39.000 0.095 0.000 1.285 151 F HN 0.480 nan 8.300 nan 0.000 0.457 152 P HA 0.230 nan 4.420 nan 0.000 0.284 152 P C -0.966 176.148 177.300 -0.309 0.000 1.287 152 P CA -0.254 62.246 63.100 -1.000 0.000 0.824 152 P CB 1.054 32.262 31.700 -0.819 0.000 1.180 153 E N 0.587 120.487 120.200 -0.499 0.000 2.436 153 E HA 0.128 4.478 4.350 0.000 0.000 0.262 153 E C -1.935 174.526 176.600 -0.231 0.000 1.063 153 E CA -0.345 55.832 56.400 -0.372 0.000 0.944 153 E CB -0.219 29.137 29.700 -0.573 0.000 0.950 153 E HN 0.415 nan 8.360 nan 0.000 0.444 154 P HA 0.368 nan 4.420 nan 0.000 0.300 154 P C -1.268 175.964 177.300 -0.113 0.000 1.306 154 P CA -0.690 62.344 63.100 -0.110 0.000 1.113 154 P CB 1.659 33.285 31.700 -0.123 0.000 1.615 155 V N -3.093 116.746 119.914 -0.125 0.000 3.001 155 V HA 0.952 5.072 4.120 0.000 0.000 0.314 155 V C -0.509 175.487 176.094 -0.163 0.000 1.099 155 V CA -0.792 61.383 62.300 -0.210 0.000 0.989 155 V CB 1.444 32.985 31.823 -0.471 0.000 1.040 155 V HN 0.758 nan 8.190 nan 0.000 0.434 156 T N -0.507 113.958 114.554 -0.149 0.000 2.887 156 T HA 0.802 5.152 4.350 0.000 0.000 0.288 156 T C -0.833 173.787 174.700 -0.134 0.000 1.021 156 T CA -0.773 61.259 62.100 -0.115 0.000 1.000 156 T CB 1.762 70.578 68.868 -0.088 0.000 1.034 156 T HN 0.864 nan 8.240 nan 0.000 0.467 157 V N 3.088 122.936 119.914 -0.110 0.000 2.398 157 V HA 0.585 4.705 4.120 0.000 0.000 0.282 157 V C 0.143 176.170 176.094 -0.112 0.000 1.014 157 V CA -0.620 61.587 62.300 -0.155 0.000 0.838 157 V CB 1.293 33.065 31.823 -0.085 0.000 1.018 157 V HN 1.274 nan 8.190 nan 0.000 0.432 158 T N 0.339 114.784 114.554 -0.182 0.000 2.885 158 T HA 0.690 5.040 4.350 0.000 0.000 0.285 158 T C -1.185 173.411 174.700 -0.173 0.000 1.019 158 T CA -0.627 61.428 62.100 -0.075 0.000 1.010 158 T CB 1.681 70.517 68.868 -0.054 0.000 1.022 158 T HN 0.397 nan 8.240 nan 0.000 0.466 159 W N 1.492 122.768 121.300 -0.040 0.000 2.318 159 W HA 0.539 5.199 4.660 0.000 0.000 0.315 159 W C 0.379 176.884 176.519 -0.024 0.000 1.033 159 W CA -0.256 57.068 57.345 -0.034 0.000 1.275 159 W CB 0.512 29.943 29.460 -0.047 0.000 1.250 159 W HN 1.015 nan 8.180 nan 0.000 0.421 160 N N 2.403 121.195 118.700 0.152 0.000 2.780 160 N HA -0.232 4.508 4.740 0.000 0.000 0.247 160 N C -0.014 175.531 175.510 0.058 0.000 1.076 160 N CA 0.989 54.101 53.050 0.104 0.000 0.688 160 N CB -0.926 37.640 38.487 0.131 0.000 0.957 160 N HN 0.417 nan 8.380 nan 0.000 0.551 161 S N -1.818 113.893 115.700 0.019 0.000 3.631 161 S HA -0.166 4.304 4.470 0.000 0.000 0.366 161 S C 1.551 176.165 174.600 0.023 0.000 0.993 161 S CA 1.582 59.785 58.200 0.004 0.000 1.167 161 S CB -1.737 61.464 63.200 0.002 0.000 0.909 161 S HN 1.373 nan 8.310 nan 0.000 0.478 162 G N -0.296 108.533 108.800 0.049 0.000 2.257 162 G HA2 -0.409 3.551 3.960 0.000 0.000 0.267 162 G HA3 -0.409 3.551 3.960 0.000 0.000 0.267 162 G C 1.046 175.978 174.900 0.054 0.000 0.984 162 G CA 0.915 46.049 45.100 0.057 0.000 0.626 162 G HN 0.978 nan 8.290 nan 0.000 0.540 163 S N -0.116 115.615 115.700 0.052 0.000 2.392 163 S HA -0.020 4.450 4.470 0.000 0.000 0.232 163 S C 1.303 175.924 174.600 0.036 0.000 1.041 163 S CA 1.255 59.478 58.200 0.039 0.000 1.026 163 S CB -0.102 63.123 63.200 0.042 0.000 0.845 163 S HN 0.574 nan 8.310 nan 0.000 0.465 164 L N 0.602 121.861 121.223 0.061 0.000 2.399 164 L HA 0.368 4.708 4.340 0.000 0.000 0.266 164 L C 0.967 177.841 176.870 0.007 0.000 1.114 164 L CA -0.125 54.729 54.840 0.023 0.000 0.804 164 L CB 1.521 43.594 42.059 0.023 0.000 1.146 164 L HN 0.247 nan 8.230 nan 0.000 0.451 165 S N -1.449 114.220 115.700 -0.051 0.000 5.839 165 S HA 0.077 4.547 4.470 0.000 0.000 0.120 165 S C 1.161 175.680 174.600 -0.135 0.000 1.161 165 S CA 0.289 58.446 58.200 -0.071 0.000 1.301 165 S CB -0.290 62.881 63.200 -0.049 0.000 2.063 165 S HN 0.628 nan 8.310 nan 0.000 0.666 166 S N 2.698 118.328 115.700 -0.117 0.000 1.978 166 S HA -0.277 4.193 4.470 0.000 0.000 0.533 166 S C 1.724 176.199 174.600 -0.208 0.000 0.920 166 S CA 1.914 60.032 58.200 -0.136 0.000 3.354 166 S CB -2.186 60.950 63.200 -0.108 0.000 2.336 166 S HN 1.821 nan 8.310 nan 0.000 0.579 167 G N 1.846 110.514 108.800 -0.221 0.000 3.155 167 G HA2 0.420 4.380 3.960 0.000 0.000 0.213 167 G HA3 0.420 4.380 3.960 0.000 0.000 0.213 167 G C 0.176 174.839 174.900 -0.396 0.000 1.196 167 G CA 0.170 45.108 45.100 -0.270 0.000 0.846 167 G HN 0.542 nan 8.290 nan 0.000 0.516 168 V N 0.619 120.279 119.914 -0.424 0.000 2.881 168 V HA 0.280 4.400 4.120 0.000 0.000 0.303 168 V C 0.190 175.952 176.094 -0.554 0.000 1.070 168 V CA -0.245 61.805 62.300 -0.418 0.000 1.074 168 V CB 1.262 32.934 31.823 -0.252 0.000 1.012 168 V HN 0.419 nan 8.190 nan 0.000 0.482 169 H N 1.049 119.978 119.070 -0.235 0.000 2.927 169 H HA 0.147 4.703 4.556 0.000 0.000 0.213 169 H C -0.298 174.773 175.328 -0.430 0.000 1.363 169 H CA -0.515 55.301 56.048 -0.388 0.000 1.369 169 H CB 0.657 30.090 29.762 -0.548 0.000 2.040 169 H HN 0.633 nan 8.280 nan 0.000 0.544 170 T N 2.114 116.628 114.554 -0.068 0.000 2.751 170 T HA 0.085 4.435 4.350 0.000 0.000 0.279 170 T C 0.816 175.495 174.700 -0.034 0.000 0.941 170 T CA 0.108 62.221 62.100 0.022 0.000 1.192 170 T CB -0.375 68.538 68.868 0.076 0.000 0.883 170 T HN 0.074 nan 8.240 nan 0.000 0.534 171 F N 3.435 123.456 119.950 0.118 0.000 2.490 171 F HA 0.297 4.824 4.527 0.000 0.000 0.336 171 F C -1.403 174.448 175.800 0.085 0.000 1.178 171 F CA -2.293 55.760 58.000 0.088 0.000 1.301 171 F CB -0.459 38.584 39.000 0.072 0.000 1.175 171 F HN 0.332 nan 8.300 nan 0.000 0.593 172 P HA 0.027 nan 4.420 nan 0.000 0.261 172 P C -0.733 176.692 177.300 0.209 0.000 1.173 172 P CA 0.106 63.324 63.100 0.197 0.000 0.760 172 P CB 0.171 31.977 31.700 0.178 0.000 0.783 173 A N 3.214 126.153 122.820 0.198 0.000 2.259 173 A HA 0.601 4.921 4.320 0.000 0.000 0.278 173 A C 0.183 177.915 177.584 0.248 0.000 1.107 173 A CA -0.137 52.050 52.037 0.249 0.000 0.828 173 A CB 0.359 19.540 19.000 0.302 0.000 1.111 173 A HN 0.455 nan 8.150 nan 0.000 0.498 174 V N -2.601 117.459 119.914 0.243 0.000 3.160 174 V HA 0.753 4.873 4.120 0.000 0.000 0.310 174 V C -1.156 174.972 176.094 0.057 0.000 1.181 174 V CA -1.094 61.303 62.300 0.161 0.000 1.047 174 V CB 1.663 33.532 31.823 0.078 0.000 1.068 174 V HN 0.678 nan 8.190 nan 0.000 0.441 175 L N 2.093 123.276 121.223 -0.066 0.000 2.294 175 L HA 0.594 4.934 4.340 0.000 0.000 0.283 175 L C -0.255 176.528 176.870 -0.146 0.000 1.015 175 L CA -0.004 54.693 54.840 -0.240 0.000 0.831 175 L CB 0.855 42.741 42.059 -0.287 0.000 1.217 175 L HN 0.899 nan 8.230 nan 0.000 0.420 176 Q N 2.518 122.232 119.800 -0.143 0.000 2.413 176 Q HA 0.340 4.680 4.340 0.000 0.000 0.258 176 Q C -0.041 175.889 176.000 -0.116 0.000 1.037 176 Q CA -0.471 55.275 55.803 -0.095 0.000 0.764 176 Q CB 1.277 29.983 28.738 -0.053 0.000 1.217 176 Q HN 0.616 nan 8.270 nan 0.000 0.490 177 S N 3.538 119.168 115.700 -0.116 0.000 3.341 177 S HA -0.160 4.310 4.470 0.000 0.000 0.414 177 S C -0.006 174.485 174.600 -0.181 0.000 0.869 177 S CA 0.588 58.713 58.200 -0.125 0.000 1.349 177 S CB -1.022 62.123 63.200 -0.091 0.000 0.938 177 S HN 0.951 nan 8.310 nan 0.000 0.615 178 D N -0.006 120.249 120.400 -0.241 0.000 2.733 178 D HA -0.232 4.408 4.640 0.000 0.000 0.232 178 D C -0.225 175.847 176.300 -0.380 0.000 1.161 178 D CA 1.667 55.432 54.000 -0.391 0.000 0.653 178 D CB -0.753 39.758 40.800 -0.482 0.000 1.052 178 D HN 0.612 nan 8.370 nan 0.000 0.424 179 L N -0.050 121.017 121.223 -0.261 0.000 2.455 179 L HA 0.370 4.710 4.340 0.000 0.000 0.264 179 L C -0.346 176.381 176.870 -0.238 0.000 0.968 179 L CA -0.941 53.804 54.840 -0.159 0.000 0.827 179 L CB 1.637 43.644 42.059 -0.087 0.000 1.317 179 L HN -0.186 nan 8.230 nan 0.000 0.407 180 Y N 0.557 120.714 120.300 -0.238 0.000 2.320 180 Y HA 0.568 5.118 4.550 0.000 0.000 0.324 180 Y C 0.293 176.062 175.900 -0.219 0.000 1.190 180 Y CA -0.314 57.561 58.100 -0.375 0.000 1.215 180 Y CB 1.944 39.886 38.460 -0.864 0.000 1.221 180 Y HN 0.368 nan 8.280 nan 0.000 0.486 181 T N 4.561 119.218 114.554 0.170 0.000 2.949 181 T HA 0.511 4.861 4.350 0.000 0.000 0.300 181 T C -1.327 173.534 174.700 0.269 0.000 0.988 181 T CA -0.663 61.575 62.100 0.230 0.000 0.993 181 T CB 0.544 69.493 68.868 0.134 0.000 0.984 181 T HN 0.505 nan 8.240 nan 0.000 0.442 182 L N 1.350 122.768 121.223 0.325 0.000 2.370 182 L HA 0.977 5.317 4.340 0.000 0.000 0.266 182 L C -0.689 176.307 176.870 0.210 0.000 1.002 182 L CA -0.501 54.497 54.840 0.263 0.000 0.818 182 L CB 2.379 44.605 42.059 0.277 0.000 1.325 182 L HN 0.556 nan 8.230 nan 0.000 0.418 183 S N 1.434 117.280 115.700 0.243 0.000 2.659 183 S HA 0.638 5.108 4.470 0.000 0.000 0.312 183 S C -0.513 174.334 174.600 0.411 0.000 1.114 183 S CA -0.574 57.784 58.200 0.262 0.000 1.063 183 S CB 1.218 64.526 63.200 0.180 0.000 0.996 183 S HN 0.825 nan 8.310 nan 0.000 0.478 184 S N 2.527 118.438 115.700 0.352 0.000 2.498 184 S HA 0.564 5.034 4.470 0.000 0.000 0.324 184 S C 0.072 174.912 174.600 0.400 0.000 1.071 184 S CA -0.505 57.928 58.200 0.389 0.000 1.113 184 S CB 0.711 64.163 63.200 0.420 0.000 0.976 184 S HN 0.853 nan 8.310 nan 0.000 0.462 185 S N 3.786 119.628 115.700 0.237 0.000 2.601 185 S HA 0.665 5.135 4.470 0.000 0.000 0.271 185 S C -0.471 173.959 174.600 -0.283 0.000 1.305 185 S CA -0.410 57.820 58.200 0.050 0.000 1.022 185 S CB 1.207 64.482 63.200 0.125 0.000 0.940 185 S HN 1.201 nan 8.310 nan 0.000 0.525 186 V N 3.519 123.090 119.914 -0.572 0.000 2.655 186 V HA 0.582 4.702 4.120 0.000 0.000 0.301 186 V C -0.991 174.771 176.094 -0.553 0.000 1.082 186 V CA -0.255 61.529 62.300 -0.859 0.000 0.899 186 V CB 1.918 32.623 31.823 -1.863 0.000 1.014 186 V HN 1.016 nan 8.190 nan 0.000 0.429 187 T N 6.834 121.161 114.554 -0.378 0.000 2.772 187 T HA 0.644 4.994 4.350 0.000 0.000 0.288 187 T C -0.348 174.222 174.700 -0.217 0.000 0.994 187 T CA -0.226 61.722 62.100 -0.255 0.000 0.951 187 T CB 1.138 69.913 68.868 -0.154 0.000 0.933 187 T HN 1.255 nan 8.240 nan 0.000 0.447 188 V N 1.873 121.670 119.914 -0.195 0.000 2.769 188 V HA 0.781 4.901 4.120 0.000 0.000 0.312 188 V C -3.069 172.998 176.094 -0.045 0.000 1.061 188 V CA -3.399 58.833 62.300 -0.113 0.000 0.931 188 V CB 1.724 33.488 31.823 -0.099 0.000 1.010 188 V HN 0.423 nan 8.190 nan 0.000 0.433 189 P HA 0.222 nan 4.420 nan 0.000 0.269 189 P C 1.082 178.417 177.300 0.059 0.000 1.209 189 P CA 0.338 63.447 63.100 0.015 0.000 0.776 189 P CB 0.878 32.584 31.700 0.011 0.000 0.876 190 S N 1.773 117.511 115.700 0.064 0.000 2.408 190 S HA -0.232 4.238 4.470 0.000 0.000 0.241 190 S C 1.755 176.413 174.600 0.096 0.000 1.080 190 S CA 2.371 60.626 58.200 0.093 0.000 1.109 190 S CB -1.018 62.219 63.200 0.063 0.000 0.966 190 S HN 0.599 nan 8.310 nan 0.000 0.449 191 S N 0.327 116.065 115.700 0.064 0.000 2.465 191 S HA -0.110 4.360 4.470 0.000 0.000 0.241 191 S C 1.899 176.540 174.600 0.067 0.000 1.000 191 S CA 1.445 59.675 58.200 0.051 0.000 0.964 191 S CB -0.582 62.639 63.200 0.034 0.000 0.763 191 S HN 0.855 nan 8.310 nan 0.000 0.512 192 T N -3.027 111.589 114.554 0.104 0.000 3.022 192 T HA 0.222 4.572 4.350 0.000 0.000 0.250 192 T C -0.248 174.585 174.700 0.222 0.000 1.060 192 T CA -0.453 61.722 62.100 0.124 0.000 1.013 192 T CB -0.011 68.916 68.868 0.099 0.000 0.982 192 T HN 0.514 nan 8.240 nan 0.000 0.508 193 W N 1.464 122.766 121.300 0.003 0.000 3.296 193 W HA 0.494 5.154 4.660 0.000 0.000 0.314 193 W C -2.640 173.885 176.519 0.010 0.000 1.238 193 W CA -2.034 55.317 57.345 0.010 0.000 1.193 193 W CB 1.646 31.111 29.460 0.009 0.000 1.383 193 W HN -0.260 nan 8.180 nan 0.000 0.545 194 P HA -0.010 nan 4.420 nan 0.000 0.258 194 P C 0.811 177.862 177.300 -0.415 0.000 1.403 194 P CA 0.761 63.136 63.100 -1.208 0.000 0.826 194 P CB -0.137 30.767 31.700 -1.326 0.000 1.414 195 S N -0.729 114.872 115.700 -0.165 0.000 2.368 195 S HA -0.100 4.370 4.470 0.000 0.000 0.224 195 S C 0.729 175.319 174.600 -0.016 0.000 1.029 195 S CA 0.854 59.012 58.200 -0.070 0.000 0.988 195 S CB -0.449 62.739 63.200 -0.020 0.000 0.838 195 S HN 0.307 nan 8.310 nan 0.000 0.462 196 E N 0.869 121.100 120.200 0.052 0.000 2.238 196 E HA 0.375 4.725 4.350 0.000 0.000 0.267 196 E C -1.192 175.507 176.600 0.165 0.000 0.887 196 E CA -0.509 55.944 56.400 0.088 0.000 0.769 196 E CB 1.513 31.265 29.700 0.086 0.000 1.187 196 E HN -0.034 nan 8.360 nan 0.000 0.416 197 T N 1.683 116.318 114.554 0.135 0.000 3.333 197 T HA 0.030 4.380 4.350 0.000 0.000 0.240 197 T C 0.187 175.018 174.700 0.219 0.000 0.961 197 T CA -0.121 62.079 62.100 0.167 0.000 1.215 197 T CB -0.634 68.299 68.868 0.108 0.000 1.031 197 T HN 0.133 nan 8.240 nan 0.000 0.709 198 V N 5.227 125.341 119.914 0.333 0.000 2.324 198 V HA 0.035 4.155 4.120 0.000 0.000 0.244 198 V C 1.291 177.566 176.094 0.302 0.000 1.144 198 V CA -0.016 62.458 62.300 0.290 0.000 1.158 198 V CB -1.205 30.731 31.823 0.189 0.000 1.254 198 V HN 0.830 nan 8.190 nan 0.000 0.492 199 T N 2.879 117.568 114.554 0.226 0.000 2.889 199 T HA 0.429 4.779 4.350 0.000 0.000 0.340 199 T C 0.091 174.827 174.700 0.060 0.000 1.145 199 T CA -0.050 62.129 62.100 0.131 0.000 0.986 199 T CB 1.056 69.961 68.868 0.062 0.000 1.461 199 T HN 0.855 nan 8.240 nan 0.000 0.541 200 c N 1.546 120.035 118.600 -0.186 0.000 3.198 200 c HA 0.373 4.943 4.570 0.000 0.000 0.438 200 c C -1.891 171.940 174.090 -0.432 0.000 0.952 200 c CA -1.072 54.890 56.329 -0.611 0.000 1.216 200 c CB -0.421 41.340 42.510 -1.247 0.000 1.594 200 c HN 0.826 nan 8.230 nan 0.000 0.598 201 N N 3.764 122.227 118.700 -0.395 0.000 2.400 201 N HA 0.636 5.376 4.740 0.000 0.000 0.288 201 N C -0.580 174.767 175.510 -0.270 0.000 1.024 201 N CA -0.356 52.542 53.050 -0.254 0.000 0.894 201 N CB 2.345 40.733 38.487 -0.165 0.000 1.173 201 N HN 0.621 nan 8.380 nan 0.000 0.487 202 V N 0.621 120.405 119.914 -0.217 0.000 2.881 202 V HA 0.817 4.937 4.120 0.000 0.000 0.316 202 V C -0.151 175.855 176.094 -0.146 0.000 1.070 202 V CA -0.825 61.354 62.300 -0.202 0.000 0.976 202 V CB 1.693 33.386 31.823 -0.217 0.000 1.038 202 V HN 0.817 nan 8.190 nan 0.000 0.446 203 A N 1.635 124.371 122.820 -0.139 0.000 2.402 203 A HA 0.674 4.994 4.320 0.000 0.000 0.291 203 A C -1.076 176.472 177.584 -0.060 0.000 1.051 203 A CA -0.434 51.547 52.037 -0.092 0.000 0.716 203 A CB 1.010 19.953 19.000 -0.095 0.000 1.223 203 A HN 0.929 nan 8.150 nan 0.000 0.425 204 H N 4.508 123.500 119.070 -0.130 0.000 2.800 204 H HA 0.308 4.864 4.556 0.000 0.000 0.322 204 H C -2.262 173.031 175.328 -0.059 0.000 0.979 204 H CA -1.752 54.236 56.048 -0.101 0.000 1.277 204 H CB 2.383 32.102 29.762 -0.072 0.000 1.484 204 H HN 0.401 nan 8.280 nan 0.000 0.512 205 P HA -0.106 nan 4.420 nan 0.000 0.213 205 P C 1.407 178.622 177.300 -0.143 0.000 1.170 205 P CA 1.730 64.731 63.100 -0.165 0.000 0.893 205 P CB 0.124 31.713 31.700 -0.184 0.000 0.784 206 A N -0.166 122.489 122.820 -0.276 0.000 1.971 206 A HA -0.243 4.077 4.320 0.000 0.000 0.222 206 A C 2.258 179.892 177.584 0.083 0.000 1.182 206 A CA 2.710 54.689 52.037 -0.098 0.000 0.649 206 A CB -1.739 17.196 19.000 -0.108 0.000 0.818 206 A HN 0.265 nan 8.150 nan 0.000 0.458 207 S N -1.117 114.727 115.700 0.240 0.000 2.501 207 S HA 0.175 4.645 4.470 0.000 0.000 0.220 207 S C 0.776 175.433 174.600 0.095 0.000 0.997 207 S CA 0.671 58.996 58.200 0.209 0.000 0.919 207 S CB 0.032 63.389 63.200 0.261 0.000 0.778 207 S HN 0.623 nan 8.310 nan 0.000 0.523 208 S N 2.020 117.756 115.700 0.060 0.000 3.628 208 S HA -0.127 4.343 4.470 0.000 0.000 0.373 208 S C 0.144 174.760 174.600 0.028 0.000 0.968 208 S CA 0.807 59.021 58.200 0.024 0.000 1.215 208 S CB -1.690 61.517 63.200 0.013 0.000 0.912 208 S HN 0.858 nan 8.310 nan 0.000 0.495 209 T N -0.721 113.860 114.554 0.045 0.000 2.829 209 T HA 0.723 5.073 4.350 0.000 0.000 0.280 209 T C -0.880 173.818 174.700 -0.003 0.000 0.999 209 T CA -1.005 61.108 62.100 0.021 0.000 0.983 209 T CB 1.900 70.782 68.868 0.022 0.000 0.968 209 T HN 0.306 nan 8.240 nan 0.000 0.446 210 K N 2.115 122.500 120.400 -0.026 0.000 2.578 210 K HA 0.619 4.939 4.320 0.000 0.000 0.250 210 K C -0.668 175.897 176.600 -0.057 0.000 0.955 210 K CA -1.027 55.231 56.287 -0.048 0.000 0.825 210 K CB 2.354 34.826 32.500 -0.046 0.000 1.151 210 K HN 0.667 nan 8.250 nan 0.000 0.432 211 V N -1.443 118.423 119.914 -0.080 0.000 2.769 211 V HA 0.489 4.609 4.120 0.000 0.000 0.312 211 V C -0.322 175.714 176.094 -0.097 0.000 1.058 211 V CA -0.516 61.736 62.300 -0.081 0.000 0.952 211 V CB 1.939 33.705 31.823 -0.096 0.000 1.019 211 V HN 0.721 nan 8.190 nan 0.000 0.445 212 D N 0.321 120.675 120.400 -0.076 0.000 2.469 212 D HA 0.150 4.790 4.640 0.000 0.000 0.213 212 D C 0.419 176.675 176.300 -0.073 0.000 1.135 212 D CA -0.131 53.822 54.000 -0.079 0.000 0.834 212 D CB 0.524 41.295 40.800 -0.049 0.000 1.009 212 D HN 0.669 nan 8.370 nan 0.000 0.507 213 K N 2.386 122.751 120.400 -0.060 0.000 2.359 213 K HA -0.176 4.144 4.320 0.000 0.000 0.256 213 K C 0.556 177.149 176.600 -0.012 0.000 1.194 213 K CA 0.581 56.855 56.287 -0.022 0.000 1.234 213 K CB 0.157 32.653 32.500 -0.007 0.000 0.776 213 K HN 0.004 nan 8.250 nan 0.000 0.504 214 K N 5.064 125.486 120.400 0.037 0.000 2.310 214 K HA 0.062 4.383 4.320 0.000 0.000 0.290 214 K C -0.402 176.290 176.600 0.153 0.000 1.077 214 K CA -0.698 55.640 56.287 0.084 0.000 0.922 214 K CB 0.459 33.013 32.500 0.089 0.000 1.057 214 K HN 0.274 nan 8.250 nan 0.000 0.479 215 I N 5.417 126.113 120.570 0.210 0.000 2.872 215 I HA -0.137 4.033 4.170 0.000 0.000 0.287 215 I C -0.038 176.314 176.117 0.391 0.000 1.197 215 I CA 0.471 61.940 61.300 0.281 0.000 1.390 215 I CB 0.154 38.321 38.000 0.278 0.000 1.400 215 I HN 0.329 nan 8.210 nan 0.000 0.544 216 V N 7.490 127.593 119.914 0.315 0.000 3.096 216 V HA 0.559 4.679 4.120 0.000 0.000 0.319 216 V C -2.067 174.217 176.094 0.316 0.000 1.082 216 V CA -1.442 61.015 62.300 0.262 0.000 1.022 216 V CB 1.241 33.149 31.823 0.142 0.000 1.103 216 V HN 0.628 nan 8.190 nan 0.000 0.455 217 P HA 0.261 nan 4.420 nan 0.000 0.240 217 P C 0.352 177.673 177.300 0.035 0.000 1.854 217 P CA -0.508 62.578 63.100 -0.023 0.000 1.081 217 P CB 0.064 31.483 31.700 -0.469 0.000 1.646 218 R N -1.429 119.146 120.500 0.125 0.000 3.878 218 R HA -0.197 4.143 4.340 0.000 0.000 0.446 218 R C -0.865 175.453 176.300 0.030 0.000 0.241 218 R CA 0.918 57.071 56.100 0.087 0.000 1.411 218 R CB -2.340 28.029 30.300 0.115 0.000 1.019 218 R HN 0.249 nan 8.270 nan 0.000 0.555 219 D N -0.914 119.499 120.400 0.022 0.000 2.812 219 D HA 0.563 5.203 4.640 0.000 0.000 0.318 219 D C -0.459 175.840 176.300 -0.001 0.000 1.234 219 D CA 0.846 54.847 54.000 0.002 0.000 0.989 219 D CB 1.583 42.388 40.800 0.007 0.000 1.442 219 D HN 0.969 nan 8.370 nan 0.000 0.537 220 C N 0.000 119.296 119.300 -0.006 0.000 2.653 220 C HA 0.000 4.460 4.460 0.000 0.000 0.325 220 C CA 0.000 59.015 59.018 -0.004 0.000 1.963 220 C CB 0.000 27.743 27.740 0.005 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568