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 1jps_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIK EYYMHWVRQA PGKGLEWVGL DATA SEQUENCE IDPEQGNTIY DPKFQDRATI SADNSKNTAY LQMNSLRAED TAVYYcARDT DATA SEQUENCE AAYFDYWGQG TLVTVSSAST KGPSVFPLAP SSXXXXGGTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKVEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.550 176.600 -0.083 0.000 1.382 1 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 2 V N 3.769 123.540 119.914 -0.238 0.000 2.686 2 V HA 0.326 4.445 4.120 -0.001 0.000 0.295 2 V C 0.189 176.106 176.094 -0.295 0.000 1.055 2 V CA 0.257 62.306 62.300 -0.418 0.000 1.050 2 V CB 1.337 32.395 31.823 -1.275 0.000 0.984 2 V HN 0.674 nan 8.190 nan 0.000 0.482 3 Q N 3.375 123.107 119.800 -0.114 0.000 2.353 3 Q HA 0.605 4.945 4.340 -0.001 0.000 0.275 3 Q C -2.075 173.945 176.000 0.034 0.000 1.029 3 Q CA -0.704 55.086 55.803 -0.021 0.000 0.848 3 Q CB 2.317 31.055 28.738 -0.000 0.000 1.390 3 Q HN 0.689 nan 8.270 nan 0.000 0.401 4 L N 3.131 124.383 121.223 0.049 0.000 2.376 4 L HA 0.656 4.996 4.340 -0.001 0.000 0.275 4 L C -1.050 175.838 176.870 0.031 0.000 0.987 4 L CA -0.975 53.885 54.840 0.034 0.000 0.828 4 L CB 1.996 44.072 42.059 0.027 0.000 1.249 4 L HN 0.348 nan 8.230 nan 0.000 0.409 5 V N 2.660 122.578 119.914 0.005 0.000 2.444 5 V HA 0.350 4.469 4.120 -0.001 0.000 0.294 5 V C -0.168 175.934 176.094 0.015 0.000 1.022 5 V CA -0.698 61.611 62.300 0.015 0.000 0.850 5 V CB 1.931 33.757 31.823 0.006 0.000 0.992 5 V HN 0.713 nan 8.190 nan 0.000 0.426 6 E N 2.557 122.782 120.200 0.042 0.000 2.250 6 E HA 0.788 5.137 4.350 -0.001 0.000 0.269 6 E C -0.341 176.293 176.600 0.056 0.000 1.018 6 E CA -0.430 56.016 56.400 0.077 0.000 0.873 6 E CB 1.912 31.691 29.700 0.132 0.000 1.134 6 E HN 0.830 nan 8.360 nan 0.000 0.403 7 S N -0.748 114.991 115.700 0.066 0.000 2.625 7 S HA 0.714 5.184 4.470 -0.001 0.000 0.271 7 S C 0.453 175.067 174.600 0.022 0.000 1.161 7 S CA -0.393 57.825 58.200 0.029 0.000 0.820 7 S CB 1.631 64.842 63.200 0.019 0.000 1.137 7 S HN 0.860 nan 8.310 nan 0.000 0.470 8 G N -0.576 108.219 108.800 -0.009 0.000 2.184 8 G HA2 0.061 4.021 3.960 -0.001 0.000 0.206 8 G HA3 0.061 4.021 3.960 -0.001 0.000 0.206 8 G C 0.638 175.499 174.900 -0.065 0.000 0.995 8 G CA 0.115 45.195 45.100 -0.033 0.000 0.651 8 G HN 1.485 nan 8.290 nan 0.000 0.511 9 G N -0.504 108.262 108.800 -0.056 0.000 2.684 9 G HA2 0.721 4.681 3.960 -0.001 0.000 0.255 9 G HA3 0.721 4.681 3.960 -0.001 0.000 0.255 9 G C 0.937 175.792 174.900 -0.075 0.000 1.219 9 G CA 1.399 46.458 45.100 -0.070 0.000 0.901 9 G HN 1.957 nan 8.290 nan 0.000 0.548 10 G N -1.615 107.140 108.800 -0.075 0.000 2.306 10 G HA2 0.212 4.172 3.960 -0.001 0.000 0.262 10 G HA3 0.212 4.172 3.960 -0.001 0.000 0.262 10 G C -1.012 173.855 174.900 -0.055 0.000 1.263 10 G CA -0.544 44.510 45.100 -0.076 0.000 1.088 10 G HN 0.926 nan 8.290 nan 0.000 0.489 11 L N 0.368 121.573 121.223 -0.030 0.000 2.416 11 L HA 0.632 4.971 4.340 -0.001 0.000 0.272 11 L C 0.556 177.430 176.870 0.006 0.000 1.161 11 L CA -0.261 54.587 54.840 0.013 0.000 0.845 11 L CB 1.136 43.235 42.059 0.067 0.000 1.119 11 L HN 0.666 nan 8.230 nan 0.000 0.464 12 V N 3.749 123.673 119.914 0.018 0.000 2.686 12 V HA 0.351 4.471 4.120 -0.001 0.000 0.306 12 V C -0.219 175.892 176.094 0.028 0.000 1.065 12 V CA -1.009 61.292 62.300 0.002 0.000 0.894 12 V CB 1.935 33.739 31.823 -0.031 0.000 1.004 12 V HN 0.717 nan 8.190 nan 0.000 0.424 13 Q N 4.179 123.993 119.800 0.023 0.000 2.394 13 Q HA 0.276 4.615 4.340 -0.001 0.000 0.248 13 Q C -2.411 173.604 176.000 0.025 0.000 0.992 13 Q CA -1.562 54.260 55.803 0.032 0.000 0.888 13 Q CB 0.621 29.373 28.738 0.022 0.000 1.257 13 Q HN 0.433 nan 8.270 nan 0.000 0.462 14 P HA -0.086 nan 4.420 nan 0.000 0.262 14 P C 0.426 177.737 177.300 0.018 0.000 1.182 14 P CA 1.244 64.362 63.100 0.030 0.000 0.761 14 P CB 0.378 32.097 31.700 0.032 0.000 0.795 15 G N 1.859 110.668 108.800 0.015 0.000 2.199 15 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.254 15 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.254 15 G C 0.687 175.585 174.900 -0.004 0.000 0.982 15 G CA -0.041 45.063 45.100 0.006 0.000 0.632 15 G HN 0.869 nan 8.290 nan 0.000 0.529 16 G N -0.502 108.294 108.800 -0.006 0.000 2.508 16 G HA2 0.586 4.546 3.960 -0.001 0.000 0.278 16 G HA3 0.586 4.546 3.960 -0.001 0.000 0.278 16 G C -0.054 174.824 174.900 -0.036 0.000 1.389 16 G CA 0.642 45.731 45.100 -0.019 0.000 1.050 16 G HN 0.933 nan 8.290 nan 0.000 0.522 17 S N -0.770 114.897 115.700 -0.055 0.000 2.500 17 S HA 0.512 4.982 4.470 -0.001 0.000 0.301 17 S C -0.475 174.055 174.600 -0.116 0.000 1.092 17 S CA -0.521 57.628 58.200 -0.085 0.000 1.030 17 S CB 1.481 64.630 63.200 -0.084 0.000 1.031 17 S HN 0.710 nan 8.310 nan 0.000 0.483 18 L N 1.119 122.237 121.223 -0.175 0.000 2.357 18 L HA 0.776 5.115 4.340 -0.001 0.000 0.273 18 L C -0.142 176.580 176.870 -0.246 0.000 1.080 18 L CA -0.293 54.406 54.840 -0.236 0.000 0.803 18 L CB 0.283 42.113 42.059 -0.382 0.000 1.174 18 L HN 0.515 nan 8.230 nan 0.000 0.443 19 R N 3.626 123.997 120.500 -0.215 0.000 2.521 19 R HA 0.680 5.020 4.340 -0.001 0.000 0.295 19 R C -1.438 174.770 176.300 -0.154 0.000 1.183 19 R CA -0.407 55.587 56.100 -0.177 0.000 0.957 19 R CB 1.276 31.509 30.300 -0.111 0.000 1.171 19 R HN 0.679 nan 8.270 nan 0.000 0.494 20 L N 1.091 122.182 121.223 -0.220 0.000 2.322 20 L HA 0.682 5.021 4.340 -0.001 0.000 0.269 20 L C 0.176 177.068 176.870 0.036 0.000 1.012 20 L CA -0.959 53.793 54.840 -0.146 0.000 0.815 20 L CB 2.141 44.010 42.059 -0.316 0.000 1.295 20 L HN 0.556 nan 8.230 nan 0.000 0.438 21 S N -0.624 115.165 115.700 0.149 0.000 2.570 21 S HA 0.589 5.058 4.470 -0.001 0.000 0.286 21 S C -1.015 173.687 174.600 0.170 0.000 1.099 21 S CA -0.804 57.462 58.200 0.111 0.000 0.913 21 S CB 1.921 65.153 63.200 0.052 0.000 1.085 21 S HN 0.723 nan 8.310 nan 0.000 0.480 22 c N 2.695 121.299 118.600 0.007 0.000 2.534 22 c HA 0.794 5.364 4.570 -0.001 0.000 0.309 22 c C 0.326 174.326 174.090 -0.150 0.000 1.072 22 c CA -0.166 56.126 56.329 -0.062 0.000 1.441 22 c CB -0.941 41.430 42.510 -0.232 0.000 1.906 22 c HN 1.144 nan 8.230 nan 0.000 0.429 23 A N 4.672 127.430 122.820 -0.104 0.000 2.309 23 A HA 0.731 5.051 4.320 -0.001 0.000 0.290 23 A C 0.410 177.931 177.584 -0.105 0.000 1.206 23 A CA 0.216 52.184 52.037 -0.114 0.000 0.850 23 A CB 0.356 19.313 19.000 -0.072 0.000 1.118 23 A HN 1.643 nan 8.150 nan 0.000 0.523 24 A N 2.764 125.487 122.820 -0.163 0.000 2.312 24 A HA 0.810 5.129 4.320 -0.001 0.000 0.326 24 A C 0.302 177.741 177.584 -0.242 0.000 1.172 24 A CA 0.079 52.002 52.037 -0.190 0.000 0.821 24 A CB 0.701 19.457 19.000 -0.406 0.000 1.166 24 A HN 1.873 nan 8.150 nan 0.000 0.493 25 S N 0.028 115.644 115.700 -0.141 0.000 2.546 25 S HA 0.737 5.206 4.470 -0.001 0.000 0.274 25 S C 0.392 174.984 174.600 -0.012 0.000 1.121 25 S CA 0.047 58.175 58.200 -0.119 0.000 0.887 25 S CB 1.353 64.514 63.200 -0.065 0.000 1.094 25 S HN 2.606 nan 8.310 nan 0.000 0.474 26 G N 0.486 109.274 108.800 -0.020 0.000 2.176 26 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.232 26 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.232 26 G C -0.183 174.823 174.900 0.177 0.000 0.986 26 G CA 0.407 45.543 45.100 0.059 0.000 0.643 26 G HN 2.049 nan 8.290 nan 0.000 0.522 27 F N -1.825 118.069 119.950 -0.093 0.000 2.807 27 F HA 0.693 5.220 4.527 0.000 0.000 0.316 27 F C -1.313 174.474 175.800 -0.021 0.000 1.162 27 F CA -1.691 56.281 58.000 -0.047 0.000 0.910 27 F CB 0.428 39.384 39.000 -0.074 0.000 1.314 27 F HN -0.094 nan 8.300 nan 0.000 0.454 28 N N 2.654 121.321 118.700 -0.055 0.000 2.422 28 N HA 0.337 5.076 4.740 -0.001 0.000 0.266 28 N C 1.277 176.765 175.510 -0.037 0.000 1.007 28 N CA -0.371 52.586 53.050 -0.154 0.000 0.941 28 N CB 1.909 40.387 38.487 -0.016 0.000 1.115 28 N HN 0.891 nan 8.380 nan 0.000 0.492 29 I N 0.014 120.450 120.570 -0.224 0.000 2.530 29 I HA -0.195 3.975 4.170 -0.001 0.000 0.257 29 I C 1.850 178.067 176.117 0.166 0.000 1.179 29 I CA 1.255 62.592 61.300 0.062 0.000 1.440 29 I CB -0.019 37.957 38.000 -0.039 0.000 1.087 29 I HN 0.343 nan 8.210 nan 0.000 0.440 30 K N 1.400 121.847 120.400 0.077 0.000 2.362 30 K HA -0.116 4.203 4.320 -0.001 0.000 0.200 30 K C 1.691 178.303 176.600 0.020 0.000 1.046 30 K CA 0.984 57.304 56.287 0.055 0.000 0.952 30 K CB 0.047 32.560 32.500 0.023 0.000 0.753 30 K HN 0.413 nan 8.250 nan 0.000 0.466 31 E N -0.430 119.801 120.200 0.052 0.000 2.435 31 E HA -0.040 4.310 4.350 -0.001 0.000 0.195 31 E C -0.187 176.101 176.600 -0.521 0.000 1.029 31 E CA 0.628 56.920 56.400 -0.179 0.000 0.865 31 E CB 0.210 29.831 29.700 -0.132 0.000 0.833 31 E HN 0.264 nan 8.360 nan 0.000 0.510 32 Y N -1.472 118.775 120.300 -0.089 0.000 2.944 32 Y HA 0.344 4.893 4.550 -0.001 0.000 0.312 32 Y C -0.595 175.171 175.900 -0.224 0.000 1.417 32 Y CA -1.177 56.789 58.100 -0.223 0.000 1.105 32 Y CB 0.742 39.168 38.460 -0.057 0.000 1.364 32 Y HN -0.251 nan 8.280 nan 0.000 0.540 33 Y N 0.987 121.467 120.300 0.300 0.000 2.393 33 Y HA 0.546 5.096 4.550 -0.000 0.000 0.341 33 Y C -0.577 175.492 175.900 0.281 0.000 0.988 33 Y CA -1.735 56.499 58.100 0.223 0.000 1.078 33 Y CB 1.347 39.945 38.460 0.229 0.000 1.203 33 Y HN 0.135 nan 8.280 nan 0.000 0.453 34 M N 4.078 123.865 119.600 0.312 0.000 2.205 34 M HA 0.360 4.840 4.480 -0.001 0.000 0.344 34 M C -0.531 175.824 176.300 0.092 0.000 1.085 34 M CA -0.420 54.982 55.300 0.171 0.000 1.001 34 M CB 0.796 33.416 32.600 0.034 0.000 1.626 34 M HN 0.746 nan 8.290 nan 0.000 0.442 35 H N 0.722 119.727 119.070 -0.108 0.000 2.616 35 H HA 0.456 5.012 4.556 -0.000 0.000 0.353 35 H C -1.337 173.745 175.328 -0.411 0.000 1.170 35 H CA -0.536 55.456 56.048 -0.094 0.000 1.212 35 H CB 1.992 31.863 29.762 0.181 0.000 1.653 35 H HN 0.642 nan 8.280 nan 0.000 0.537 36 W N 1.101 122.403 121.300 0.002 0.000 2.587 36 W HA 0.479 5.139 4.660 0.000 0.000 0.324 36 W C -0.945 175.553 176.519 -0.035 0.000 1.040 36 W CA -0.477 56.852 57.345 -0.026 0.000 1.222 36 W CB 1.708 31.138 29.460 -0.051 0.000 1.381 36 W HN 0.134 nan 8.180 nan 0.000 0.483 37 V N 4.139 124.229 119.914 0.294 0.000 2.709 37 V HA 0.606 4.725 4.120 -0.001 0.000 0.308 37 V C -0.280 175.982 176.094 0.280 0.000 1.062 37 V CA -1.245 61.229 62.300 0.291 0.000 0.901 37 V CB 1.925 33.947 31.823 0.333 0.000 1.003 37 V HN 0.608 nan 8.190 nan 0.000 0.425 38 R N 3.214 123.780 120.500 0.110 0.000 2.888 38 R HA 0.859 5.199 4.340 -0.001 0.000 0.266 38 R C -1.109 175.183 176.300 -0.013 0.000 1.020 38 R CA -0.933 55.074 56.100 -0.155 0.000 0.963 38 R CB 2.343 32.222 30.300 -0.702 0.000 1.197 38 R HN 0.622 nan 8.270 nan 0.000 0.481 39 Q N 1.495 121.250 119.800 -0.076 0.000 2.309 39 Q HA 0.442 4.782 4.340 -0.001 0.000 0.254 39 Q C -1.511 174.477 176.000 -0.019 0.000 0.938 39 Q CA -0.526 55.292 55.803 0.026 0.000 0.789 39 Q CB 2.202 31.025 28.738 0.141 0.000 1.313 39 Q HN 0.867 nan 8.270 nan 0.000 0.438 40 A N 4.663 127.486 122.820 0.004 0.000 2.386 40 A HA 0.506 4.825 4.320 -0.001 0.000 0.248 40 A C -2.303 175.302 177.584 0.036 0.000 1.082 40 A CA -1.086 50.963 52.037 0.021 0.000 0.789 40 A CB -0.153 18.875 19.000 0.047 0.000 1.025 40 A HN 0.579 nan 8.150 nan 0.000 0.490 41 P HA 0.142 nan 4.420 nan 0.000 0.258 41 P C 0.998 178.328 177.300 0.049 0.000 1.172 41 P CA 2.127 65.255 63.100 0.045 0.000 0.762 41 P CB 0.270 32.003 31.700 0.055 0.000 0.764 42 G N 1.784 110.611 108.800 0.046 0.000 2.175 42 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.265 42 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.265 42 G C 0.357 175.283 174.900 0.044 0.000 0.979 42 G CA 0.219 45.346 45.100 0.044 0.000 0.663 42 G HN 0.475 nan 8.290 nan 0.000 0.533 43 K N -0.077 120.352 120.400 0.047 0.000 2.450 43 K HA 0.698 5.018 4.320 -0.001 0.000 0.248 43 K C 0.967 177.599 176.600 0.054 0.000 1.056 43 K CA -0.074 56.243 56.287 0.051 0.000 0.974 43 K CB 0.444 32.979 32.500 0.057 0.000 1.334 43 K HN 0.301 nan 8.250 nan 0.000 0.516 44 G N 0.148 108.985 108.800 0.062 0.000 2.547 44 G HA2 0.445 4.405 3.960 -0.001 0.000 0.291 44 G HA3 0.445 4.405 3.960 -0.001 0.000 0.291 44 G C -0.258 174.698 174.900 0.092 0.000 1.211 44 G CA -0.752 44.390 45.100 0.069 0.000 0.950 44 G HN 0.291 nan 8.290 nan 0.000 0.504 45 L N -0.045 121.240 121.223 0.104 0.000 2.426 45 L HA 0.321 4.661 4.340 -0.001 0.000 0.271 45 L C 0.474 177.462 176.870 0.196 0.000 1.169 45 L CA 0.129 55.059 54.840 0.150 0.000 0.836 45 L CB 0.911 43.063 42.059 0.156 0.000 1.112 45 L HN 0.578 nan 8.230 nan 0.000 0.465 46 E N 2.335 122.675 120.200 0.235 0.000 2.241 46 E HA 0.150 4.500 4.350 -0.001 0.000 0.263 46 E C -1.566 175.275 176.600 0.402 0.000 0.882 46 E CA -0.802 55.778 56.400 0.301 0.000 0.769 46 E CB 1.196 31.058 29.700 0.271 0.000 1.185 46 E HN 0.454 nan 8.360 nan 0.000 0.415 47 W N 5.492 126.961 121.300 0.281 0.000 2.266 47 W HA 0.212 4.872 4.660 -0.000 0.000 0.317 47 W C -0.189 176.573 176.519 0.405 0.000 1.310 47 W CA -0.093 57.444 57.345 0.321 0.000 1.207 47 W CB 1.088 30.732 29.460 0.306 0.000 1.199 47 W HN 0.430 nan 8.180 nan 0.000 0.544 48 V N 4.942 124.721 119.914 -0.226 0.000 2.627 48 V HA 0.547 4.667 4.120 -0.001 0.000 0.239 48 V C 1.023 176.718 176.094 -0.665 0.000 1.077 48 V CA 1.016 63.177 62.300 -0.232 0.000 1.103 48 V CB -0.482 31.186 31.823 -0.258 0.000 0.802 48 V HN 0.804 nan 8.190 nan 0.000 0.482 49 G N -0.055 108.061 108.800 -1.139 0.000 2.349 49 G HA2 0.529 4.488 3.960 -0.001 0.000 0.294 49 G HA3 0.529 4.488 3.960 -0.001 0.000 0.294 49 G C -2.267 172.287 174.900 -0.576 0.000 1.380 49 G CA -0.073 44.359 45.100 -1.113 0.000 0.811 49 G HN 0.496 nan 8.290 nan 0.000 0.519 50 L N -1.550 119.451 121.223 -0.370 0.000 2.359 50 L HA 0.984 5.324 4.340 -0.001 0.000 0.256 50 L C -0.962 175.784 176.870 -0.207 0.000 1.026 50 L CA -1.204 53.434 54.840 -0.337 0.000 0.828 50 L CB 2.178 43.869 42.059 -0.613 0.000 1.406 50 L HN 0.920 nan 8.230 nan 0.000 0.413 51 I N 0.948 121.465 120.570 -0.089 0.000 2.619 51 I HA 0.517 4.686 4.170 -0.001 0.000 0.292 51 I C -1.691 174.477 176.117 0.084 0.000 1.100 51 I CA -0.214 61.080 61.300 -0.010 0.000 1.043 51 I CB 1.944 39.975 38.000 0.053 0.000 1.239 51 I HN 0.871 nan 8.210 nan 0.000 0.420 52 D N 8.537 129.000 120.400 0.105 0.000 2.454 52 D HA 0.398 5.038 4.640 -0.001 0.000 0.225 52 D C -2.115 174.279 176.300 0.157 0.000 1.081 52 D CA -2.391 51.749 54.000 0.233 0.000 0.864 52 D CB 1.915 42.836 40.800 0.201 0.000 1.040 52 D HN 0.239 nan 8.370 nan 0.000 0.517 53 P HA -0.077 nan 4.420 nan 0.000 0.234 53 P C 0.912 178.260 177.300 0.080 0.000 1.167 53 P CA 0.502 63.663 63.100 0.101 0.000 0.763 53 P CB 0.434 32.188 31.700 0.090 0.000 0.835 54 E N 1.293 121.547 120.200 0.091 0.000 2.110 54 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 54 E C 1.548 178.182 176.600 0.057 0.000 0.988 54 E CA 1.530 57.968 56.400 0.064 0.000 0.804 54 E CB -0.378 29.365 29.700 0.072 0.000 0.745 54 E HN 0.145 nan 8.360 nan 0.000 0.458 55 Q N -1.699 118.141 119.800 0.066 0.000 2.036 55 Q HA 0.221 4.561 4.340 -0.001 0.000 0.208 55 Q C 1.013 177.045 176.000 0.052 0.000 0.770 55 Q CA 0.723 56.557 55.803 0.052 0.000 0.992 55 Q CB 0.047 28.812 28.738 0.046 0.000 1.209 55 Q HN 0.352 nan 8.270 nan 0.000 0.445 56 G N 1.735 110.573 108.800 0.062 0.000 2.159 56 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.256 56 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.256 56 G C -0.231 174.698 174.900 0.048 0.000 0.977 56 G CA 0.086 45.221 45.100 0.060 0.000 0.652 56 G HN 0.356 nan 8.290 nan 0.000 0.531 57 N N 1.489 120.213 118.700 0.040 0.000 2.458 57 N HA 0.439 5.179 4.740 -0.001 0.000 0.258 57 N C 0.570 176.070 175.510 -0.017 0.000 1.219 57 N CA 1.293 54.353 53.050 0.018 0.000 0.902 57 N CB 1.018 39.510 38.487 0.009 0.000 1.076 57 N HN 0.692 nan 8.380 nan 0.000 0.455 58 T N -0.797 113.730 114.554 -0.045 0.000 2.876 58 T HA 0.657 5.006 4.350 -0.001 0.000 0.289 58 T C -0.390 174.174 174.700 -0.227 0.000 1.014 58 T CA -0.893 61.098 62.100 -0.181 0.000 0.986 58 T CB 1.128 69.859 68.868 -0.227 0.000 1.021 58 T HN 0.140 nan 8.240 nan 0.000 0.458 59 I N 2.697 123.083 120.570 -0.306 0.000 2.465 59 I HA 0.424 4.594 4.170 -0.001 0.000 0.291 59 I C -1.152 174.790 176.117 -0.291 0.000 1.014 59 I CA -1.103 60.125 61.300 -0.119 0.000 1.093 59 I CB 1.473 39.539 38.000 0.109 0.000 1.267 59 I HN 0.761 nan 8.210 nan 0.000 0.431 60 Y N 2.613 122.969 120.300 0.094 0.000 2.446 60 Y HA 0.297 4.847 4.550 -0.000 0.000 0.338 60 Y C 0.701 176.696 175.900 0.157 0.000 1.055 60 Y CA -0.696 57.426 58.100 0.037 0.000 1.101 60 Y CB 1.264 39.766 38.460 0.069 0.000 1.221 60 Y HN 0.495 nan 8.280 nan 0.000 0.460 61 D N 3.315 123.898 120.400 0.307 0.000 2.414 61 D HA 0.034 4.673 4.640 -0.001 0.000 0.242 61 D C -1.841 174.596 176.300 0.227 0.000 1.129 61 D CA -1.250 52.993 54.000 0.405 0.000 0.885 61 D CB 1.719 42.775 40.800 0.426 0.000 1.198 61 D HN 0.310 nan 8.370 nan 0.000 0.437 62 P HA -0.161 nan 4.420 nan 0.000 0.217 62 P C 0.880 178.146 177.300 -0.057 0.000 1.148 62 P CA 1.471 64.608 63.100 0.062 0.000 0.834 62 P CB 0.224 31.956 31.700 0.053 0.000 0.783 63 K N -2.131 118.140 120.400 -0.215 0.000 2.283 63 K HA -0.058 4.262 4.320 -0.001 0.000 0.202 63 K C 0.854 177.114 176.600 -0.566 0.000 1.048 63 K CA 1.106 57.102 56.287 -0.485 0.000 0.948 63 K CB -0.244 31.759 32.500 -0.827 0.000 0.742 63 K HN 0.247 nan 8.250 nan 0.000 0.458 64 F N -0.505 119.478 119.950 0.054 0.000 2.728 64 F HA 0.140 4.667 4.527 -0.001 0.000 0.314 64 F C 2.010 177.751 175.800 -0.099 0.000 1.094 64 F CA -0.499 57.504 58.000 0.006 0.000 1.217 64 F CB -0.126 38.901 39.000 0.045 0.000 1.056 64 F HN -0.137 nan 8.300 nan 0.000 0.577 65 Q N 1.360 121.184 119.800 0.040 0.000 2.133 65 Q HA -0.221 4.119 4.340 -0.001 0.000 0.208 65 Q C 1.081 176.942 176.000 -0.231 0.000 0.991 65 Q CA 2.428 58.146 55.803 -0.141 0.000 0.867 65 Q CB -0.307 28.432 28.738 0.002 0.000 0.911 65 Q HN 0.215 nan 8.270 nan 0.000 0.417 66 D N -1.312 119.023 120.400 -0.108 0.000 2.339 66 D HA 0.016 4.656 4.640 -0.001 0.000 0.217 66 D C 0.808 177.055 176.300 -0.088 0.000 1.050 66 D CA 0.531 54.472 54.000 -0.098 0.000 0.856 66 D CB 0.127 40.896 40.800 -0.051 0.000 0.922 66 D HN 0.567 nan 8.370 nan 0.000 0.518 67 R N -0.684 119.775 120.500 -0.068 0.000 2.509 67 R HA 0.602 4.941 4.340 -0.001 0.000 0.297 67 R C 0.261 176.520 176.300 -0.068 0.000 0.951 67 R CA -0.299 55.778 56.100 -0.038 0.000 1.103 67 R CB 0.914 31.233 30.300 0.031 0.000 1.283 67 R HN -0.067 nan 8.270 nan 0.000 0.534 68 A N 0.690 123.423 122.820 -0.145 0.000 2.469 68 A HA 0.737 5.056 4.320 -0.001 0.000 0.299 68 A C -1.040 176.419 177.584 -0.209 0.000 1.098 68 A CA -0.663 51.285 52.037 -0.148 0.000 0.737 68 A CB 2.208 21.172 19.000 -0.061 0.000 1.312 68 A HN 0.090 nan 8.150 nan 0.000 0.414 69 T N 1.672 116.199 114.554 -0.046 0.000 2.937 69 T HA 0.515 4.865 4.350 -0.001 0.000 0.297 69 T C -0.717 174.070 174.700 0.145 0.000 0.991 69 T CA 0.038 62.187 62.100 0.082 0.000 0.990 69 T CB 0.485 69.355 68.868 0.005 0.000 0.991 69 T HN 0.459 nan 8.240 nan 0.000 0.440 70 I N 3.294 124.041 120.570 0.295 0.000 2.412 70 I HA 0.627 4.797 4.170 -0.001 0.000 0.296 70 I C 0.476 176.697 176.117 0.172 0.000 0.987 70 I CA -0.360 61.036 61.300 0.161 0.000 1.180 70 I CB 1.661 39.713 38.000 0.087 0.000 1.340 70 I HN 0.726 nan 8.210 nan 0.000 0.455 71 S N 4.450 120.286 115.700 0.227 0.000 2.685 71 S HA 0.969 5.439 4.470 -0.001 0.000 0.282 71 S C -1.029 173.770 174.600 0.332 0.000 1.159 71 S CA -0.771 57.562 58.200 0.221 0.000 0.833 71 S CB 2.362 65.647 63.200 0.141 0.000 1.151 71 S HN 0.850 nan 8.310 nan 0.000 0.485 72 A N 0.424 123.406 122.820 0.270 0.000 2.547 72 A HA 0.711 5.030 4.320 -0.001 0.000 0.297 72 A C -2.023 175.689 177.584 0.213 0.000 1.056 72 A CA -0.480 51.707 52.037 0.250 0.000 0.688 72 A CB 1.768 20.856 19.000 0.145 0.000 1.282 72 A HN 0.793 nan 8.150 nan 0.000 0.400 73 D N 1.534 122.067 120.400 0.221 0.000 2.454 73 D HA 0.231 4.871 4.640 -0.001 0.000 0.247 73 D C 0.063 176.406 176.300 0.073 0.000 1.129 73 D CA -0.380 53.714 54.000 0.157 0.000 0.877 73 D CB 0.844 41.785 40.800 0.235 0.000 1.082 73 D HN 0.437 nan 8.370 nan 0.000 0.537 74 N N 1.170 119.896 118.700 0.043 0.000 2.166 74 N HA -0.169 4.570 4.740 -0.001 0.000 0.186 74 N C 1.771 177.275 175.510 -0.010 0.000 1.019 74 N CA 1.192 54.245 53.050 0.005 0.000 0.856 74 N CB 0.108 38.600 38.487 0.009 0.000 0.993 74 N HN 0.515 nan 8.380 nan 0.000 0.426 75 S N 0.514 116.218 115.700 0.007 0.000 2.423 75 S HA -0.023 4.447 4.470 -0.001 0.000 0.231 75 S C 1.522 176.118 174.600 -0.007 0.000 1.014 75 S CA 0.838 59.037 58.200 -0.002 0.000 0.965 75 S CB -0.058 63.147 63.200 0.008 0.000 0.785 75 S HN 0.249 nan 8.310 nan 0.000 0.495 76 K N 0.603 121.008 120.400 0.009 0.000 2.374 76 K HA 0.243 4.563 4.320 -0.001 0.000 0.196 76 K C 0.114 176.684 176.600 -0.049 0.000 1.023 76 K CA 0.107 56.395 56.287 0.003 0.000 1.103 76 K CB -0.073 32.465 32.500 0.063 0.000 0.848 76 K HN 0.320 nan 8.250 nan 0.000 0.528 77 N N 1.804 120.461 118.700 -0.073 0.000 2.714 77 N HA -0.145 4.595 4.740 -0.001 0.000 0.252 77 N C -1.615 173.792 175.510 -0.172 0.000 1.014 77 N CA 0.968 53.927 53.050 -0.151 0.000 0.735 77 N CB -0.874 37.482 38.487 -0.218 0.000 0.924 77 N HN 0.074 nan 8.380 nan 0.000 0.540 78 T N -0.419 114.055 114.554 -0.134 0.000 2.900 78 T HA 0.831 5.180 4.350 -0.001 0.000 0.295 78 T C -0.343 174.167 174.700 -0.317 0.000 1.044 78 T CA -0.002 61.945 62.100 -0.255 0.000 0.995 78 T CB 1.874 70.554 68.868 -0.313 0.000 1.072 78 T HN 0.371 nan 8.240 nan 0.000 0.473 79 A N 2.051 124.654 122.820 -0.361 0.000 2.356 79 A HA 0.921 5.241 4.320 -0.001 0.000 0.323 79 A C -1.758 175.696 177.584 -0.216 0.000 1.119 79 A CA -0.658 51.290 52.037 -0.147 0.000 0.790 79 A CB 0.895 19.895 19.000 0.000 0.000 1.273 79 A HN 0.782 nan 8.150 nan 0.000 0.452 80 Y N -0.608 119.902 120.300 0.351 0.000 2.576 80 Y HA 0.696 5.246 4.550 -0.000 0.000 0.346 80 Y C -0.602 175.292 175.900 -0.010 0.000 1.018 80 Y CA -0.976 57.261 58.100 0.228 0.000 1.050 80 Y CB 2.219 40.714 38.460 0.057 0.000 1.280 80 Y HN 0.636 nan 8.280 nan 0.000 0.474 81 L N 2.189 123.211 121.223 -0.335 0.000 2.476 81 L HA 0.553 4.892 4.340 -0.001 0.000 0.269 81 L C -1.344 175.245 176.870 -0.468 0.000 0.965 81 L CA -0.377 54.026 54.840 -0.729 0.000 0.845 81 L CB 2.078 43.034 42.059 -1.837 0.000 1.259 81 L HN 0.763 nan 8.230 nan 0.000 0.403 82 Q N 4.944 124.568 119.800 -0.294 0.000 2.353 82 Q HA 0.696 5.036 4.340 -0.001 0.000 0.268 82 Q C -1.690 174.176 176.000 -0.225 0.000 1.045 82 Q CA -0.670 54.991 55.803 -0.237 0.000 0.811 82 Q CB 2.092 30.742 28.738 -0.148 0.000 1.305 82 Q HN 0.836 nan 8.270 nan 0.000 0.447 83 M N 3.745 123.208 119.600 -0.228 0.000 2.326 83 M HA 0.500 4.980 4.480 -0.001 0.000 0.292 83 M C -1.737 174.493 176.300 -0.117 0.000 1.081 83 M CA -0.599 54.599 55.300 -0.170 0.000 0.919 83 M CB 1.665 34.139 32.600 -0.209 0.000 1.634 83 M HN 0.663 nan 8.290 nan 0.000 0.451 84 N N 1.300 119.958 118.700 -0.069 0.000 2.518 84 N HA 0.436 5.175 4.740 -0.001 0.000 0.284 84 N C -0.601 174.899 175.510 -0.017 0.000 1.230 84 N CA -0.318 52.703 53.050 -0.048 0.000 0.941 84 N CB 1.501 39.959 38.487 -0.048 0.000 1.219 84 N HN 0.824 nan 8.380 nan 0.000 0.560 85 S N -0.329 115.362 115.700 -0.014 0.000 3.550 85 S HA -0.156 4.314 4.470 -0.001 0.000 0.372 85 S C 0.236 174.846 174.600 0.018 0.000 0.966 85 S CA 0.116 58.317 58.200 0.002 0.000 1.229 85 S CB -1.626 61.578 63.200 0.007 0.000 0.917 85 S HN 0.353 nan 8.310 nan 0.000 0.496 86 L N 1.118 122.348 121.223 0.011 0.000 2.456 86 L HA 0.264 4.604 4.340 -0.001 0.000 0.272 86 L C 1.123 178.018 176.870 0.042 0.000 1.189 86 L CA 0.223 55.080 54.840 0.029 0.000 0.846 86 L CB 0.177 42.242 42.059 0.011 0.000 1.111 86 L HN 0.280 nan 8.230 nan 0.000 0.475 87 R N 1.601 122.138 120.500 0.061 0.000 2.939 87 R HA 0.469 4.809 4.340 -0.001 0.000 0.254 87 R C 0.721 177.066 176.300 0.074 0.000 1.123 87 R CA -0.333 55.804 56.100 0.061 0.000 1.020 87 R CB 0.819 31.155 30.300 0.062 0.000 1.206 87 R HN 0.643 nan 8.270 nan 0.000 0.491 88 A N 0.903 123.766 122.820 0.071 0.000 1.948 88 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 88 A C 1.530 179.167 177.584 0.090 0.000 1.177 88 A CA 2.244 54.329 52.037 0.080 0.000 0.636 88 A CB -0.649 18.393 19.000 0.072 0.000 0.815 88 A HN 0.786 nan 8.150 nan 0.000 0.449 89 E N -0.552 119.702 120.200 0.090 0.000 2.472 89 E HA -0.146 4.204 4.350 -0.001 0.000 0.200 89 E C 0.319 176.995 176.600 0.127 0.000 1.046 89 E CA 1.021 57.482 56.400 0.101 0.000 0.871 89 E CB -0.233 29.526 29.700 0.098 0.000 0.806 89 E HN 0.534 nan 8.360 nan 0.000 0.533 90 D N 1.081 121.563 120.400 0.136 0.000 2.350 90 D HA -0.004 4.635 4.640 -0.001 0.000 0.213 90 D C -0.042 176.378 176.300 0.200 0.000 1.031 90 D CA 0.391 54.498 54.000 0.178 0.000 0.861 90 D CB 0.262 41.155 40.800 0.156 0.000 0.926 90 D HN 0.051 nan 8.370 nan 0.000 0.520 91 T N 1.544 116.184 114.554 0.143 0.000 2.817 91 T HA 0.436 4.785 4.350 -0.001 0.000 0.295 91 T C 0.176 174.947 174.700 0.117 0.000 0.958 91 T CA 0.054 62.235 62.100 0.135 0.000 1.157 91 T CB 0.860 69.790 68.868 0.104 0.000 0.898 91 T HN 0.142 nan 8.240 nan 0.000 0.536 92 A N 3.183 126.089 122.820 0.142 0.000 2.522 92 A HA 0.580 4.899 4.320 -0.001 0.000 0.291 92 A C -1.135 176.451 177.584 0.003 0.000 1.039 92 A CA -0.777 51.259 52.037 -0.001 0.000 0.643 92 A CB 0.753 19.633 19.000 -0.201 0.000 1.310 92 A HN 0.550 nan 8.150 nan 0.000 0.436 93 V N 1.259 121.101 119.914 -0.120 0.000 2.461 93 V HA 0.425 4.545 4.120 -0.001 0.000 0.275 93 V C -1.108 174.807 176.094 -0.298 0.000 1.047 93 V CA 0.115 62.318 62.300 -0.162 0.000 0.955 93 V CB 0.538 32.208 31.823 -0.256 0.000 0.988 93 V HN 0.638 nan 8.190 nan 0.000 0.471 94 Y N 4.582 124.778 120.300 -0.175 0.000 2.331 94 Y HA 0.580 5.130 4.550 -0.001 0.000 0.338 94 Y C -0.266 175.634 175.900 0.000 0.000 0.992 94 Y CA -0.734 57.366 58.100 -0.000 0.000 1.121 94 Y CB 1.168 39.660 38.460 0.054 0.000 1.184 94 Y HN 0.524 nan 8.280 nan 0.000 0.469 95 Y N 1.329 121.830 120.300 0.335 0.000 2.446 95 Y HA 0.496 5.046 4.550 -0.000 0.000 0.338 95 Y C -0.007 175.911 175.900 0.030 0.000 1.055 95 Y CA -0.922 57.321 58.100 0.238 0.000 1.101 95 Y CB 1.500 40.148 38.460 0.313 0.000 1.221 95 Y HN 0.605 nan 8.280 nan 0.000 0.460 96 c N 2.947 121.479 118.600 -0.114 0.000 2.341 96 c HA 0.934 5.503 4.570 -0.001 0.000 0.338 96 c C -0.230 173.587 174.090 -0.455 0.000 1.257 96 c CA -0.273 55.633 56.329 -0.704 0.000 1.883 96 c CB -1.087 40.948 42.510 -0.793 0.000 2.334 96 c HN 0.870 nan 8.230 nan 0.000 0.524 97 A N 5.640 128.070 122.820 -0.650 0.000 2.449 97 A HA 0.781 5.101 4.320 -0.001 0.000 0.302 97 A C -0.782 176.502 177.584 -0.500 0.000 1.048 97 A CA -0.650 50.851 52.037 -0.894 0.000 0.708 97 A CB 0.957 18.729 19.000 -2.046 0.000 1.274 97 A HN 0.951 nan 8.150 nan 0.000 0.410 98 R N 1.334 121.605 120.500 -0.382 0.000 2.254 98 R HA 0.389 4.728 4.340 -0.001 0.000 0.318 98 R C -1.360 174.924 176.300 -0.027 0.000 1.031 98 R CA -0.292 55.689 56.100 -0.198 0.000 0.905 98 R CB 0.687 30.736 30.300 -0.420 0.000 1.050 98 R HN 0.751 nan 8.270 nan 0.000 0.456 99 D N 2.402 122.903 120.400 0.169 0.000 2.303 99 D HA 0.056 4.695 4.640 -0.001 0.000 0.236 99 D C 0.747 177.132 176.300 0.142 0.000 1.068 99 D CA -0.446 53.655 54.000 0.168 0.000 0.830 99 D CB 1.876 42.853 40.800 0.294 0.000 1.109 99 D HN 0.599 nan 8.370 nan 0.000 0.496 100 T N 1.559 116.091 114.554 -0.037 0.000 3.129 100 T HA 0.370 4.720 4.350 -0.001 0.000 0.251 100 T C 1.332 175.975 174.700 -0.095 0.000 1.117 100 T CA 0.592 62.661 62.100 -0.052 0.000 1.034 100 T CB -0.087 68.619 68.868 -0.269 0.000 0.968 100 T HN 0.848 nan 8.240 nan 0.000 0.526 101 A N -0.046 122.767 122.820 -0.012 0.000 3.708 101 A HA -0.048 4.272 4.320 -0.001 0.000 0.244 101 A C 1.749 179.317 177.584 -0.027 0.000 0.973 101 A CA 1.068 53.146 52.037 0.068 0.000 1.599 101 A CB -2.105 16.959 19.000 0.106 0.000 0.936 101 A HN 1.420 nan 8.150 nan 0.000 0.804 102 A N -1.966 120.797 122.820 -0.095 0.000 2.013 102 A HA 0.596 4.915 4.320 -0.001 0.000 0.204 102 A C 0.586 178.204 177.584 0.057 0.000 1.262 102 A CA 1.800 53.830 52.037 -0.010 0.000 0.800 102 A CB 0.179 19.214 19.000 0.058 0.000 0.909 102 A HN 2.069 nan 8.150 nan 0.000 0.472 103 Y N -5.114 115.099 120.300 -0.145 0.000 2.779 103 Y HA 0.666 5.215 4.550 -0.002 0.000 0.340 103 Y C -1.338 174.435 175.900 -0.212 0.000 1.252 103 Y CA -2.615 55.349 58.100 -0.227 0.000 1.072 103 Y CB 0.059 38.457 38.460 -0.103 0.000 1.343 103 Y HN -0.114 nan 8.280 nan 0.000 0.450 104 F N 2.734 122.726 119.950 0.070 0.000 2.444 104 F HA 0.258 4.785 4.527 -0.000 0.000 0.360 104 F C 0.830 176.648 175.800 0.031 0.000 1.106 104 F CA -0.971 56.919 58.000 -0.184 0.000 1.170 104 F CB 0.820 39.557 39.000 -0.439 0.000 1.113 104 F HN 0.666 nan 8.300 nan 0.000 0.521 105 D N 1.159 121.577 120.400 0.030 0.000 2.389 105 D HA 0.005 4.645 4.640 -0.001 0.000 0.206 105 D C -0.397 175.702 176.300 -0.335 0.000 1.055 105 D CA 0.390 54.384 54.000 -0.010 0.000 0.856 105 D CB -0.105 40.620 40.800 -0.124 0.000 0.957 105 D HN 0.330 nan 8.370 nan 0.000 0.509 106 Y N -1.294 118.945 120.300 -0.101 0.000 2.534 106 Y HA 0.479 5.028 4.550 -0.001 0.000 0.345 106 Y C -1.234 174.561 175.900 -0.175 0.000 1.031 106 Y CA -1.124 56.936 58.100 -0.066 0.000 1.022 106 Y CB 1.653 39.982 38.460 -0.219 0.000 1.292 106 Y HN -0.239 nan 8.280 nan 0.000 0.459 107 W N 0.446 121.764 121.300 0.031 0.000 3.033 107 W HA 0.692 5.351 4.660 -0.002 0.000 0.336 107 W C 0.225 176.764 176.519 0.034 0.000 1.173 107 W CA -1.232 56.090 57.345 -0.037 0.000 1.185 107 W CB 1.359 30.755 29.460 -0.108 0.000 1.425 107 W HN 0.708 nan 8.180 nan 0.000 0.536 108 G N 0.928 109.896 108.800 0.280 0.000 2.621 108 G HA2 0.269 4.229 3.960 -0.001 0.000 0.271 108 G HA3 0.269 4.229 3.960 -0.001 0.000 0.271 108 G C 0.618 175.696 174.900 0.297 0.000 1.236 108 G CA -0.301 44.924 45.100 0.208 0.000 0.958 108 G HN 0.505 nan 8.290 nan 0.000 0.512 109 Q N -0.443 119.473 119.800 0.193 0.000 2.432 109 Q HA 0.239 4.578 4.340 -0.001 0.000 0.205 109 Q C 0.839 176.930 176.000 0.151 0.000 0.945 109 Q CA 0.957 56.866 55.803 0.175 0.000 0.924 109 Q CB -0.252 28.539 28.738 0.088 0.000 1.016 109 Q HN 1.844 nan 8.270 nan 0.000 0.503 110 G N 0.356 109.190 108.800 0.057 0.000 2.785 110 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.686 110 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.686 110 G C -1.081 173.719 174.900 -0.166 0.000 1.155 110 G CA -0.131 44.766 45.100 -0.339 0.000 0.760 110 G HN 0.365 nan 8.290 nan 0.000 0.624 111 T N 1.121 115.601 114.554 -0.123 0.000 2.921 111 T HA 0.575 4.924 4.350 -0.001 0.000 0.297 111 T C -0.296 174.400 174.700 -0.007 0.000 1.013 111 T CA -0.444 61.632 62.100 -0.040 0.000 0.990 111 T CB 1.212 70.086 68.868 0.011 0.000 1.023 111 T HN 1.582 nan 8.240 nan 0.000 0.447 112 L N 6.331 127.537 121.223 -0.028 0.000 2.331 112 L HA 0.692 5.032 4.340 -0.001 0.000 0.278 112 L C -0.836 176.041 176.870 0.013 0.000 1.106 112 L CA 0.034 54.876 54.840 0.002 0.000 0.824 112 L CB 0.930 42.964 42.059 -0.041 0.000 1.142 112 L HN 0.468 nan 8.230 nan 0.000 0.443 113 V N 4.510 124.471 119.914 0.079 0.000 2.417 113 V HA 0.467 4.587 4.120 -0.001 0.000 0.291 113 V C -0.016 176.104 176.094 0.044 0.000 1.024 113 V CA -0.451 61.861 62.300 0.020 0.000 0.861 113 V CB 1.683 33.477 31.823 -0.048 0.000 0.985 113 V HN 0.871 nan 8.190 nan 0.000 0.436 114 T N 4.573 119.130 114.554 0.006 0.000 2.772 114 T HA 0.409 4.758 4.350 -0.001 0.000 0.288 114 T C -0.234 174.502 174.700 0.061 0.000 0.994 114 T CA -0.326 61.790 62.100 0.027 0.000 0.951 114 T CB 1.383 70.225 68.868 -0.044 0.000 0.933 114 T HN 0.315 nan 8.240 nan 0.000 0.447 115 V N 3.922 123.887 119.914 0.085 0.000 2.389 115 V HA 0.633 4.753 4.120 -0.001 0.000 0.264 115 V C 0.330 176.498 176.094 0.123 0.000 1.049 115 V CA -0.071 62.280 62.300 0.085 0.000 0.932 115 V CB 0.657 32.525 31.823 0.075 0.000 1.011 115 V HN 0.942 nan 8.190 nan 0.000 0.475 116 S N 3.227 119.007 115.700 0.135 0.000 2.552 116 S HA 0.371 4.841 4.470 -0.001 0.000 0.272 116 S C 0.532 175.207 174.600 0.125 0.000 1.150 116 S CA -0.186 58.116 58.200 0.169 0.000 0.849 116 S CB 2.247 65.652 63.200 0.341 0.000 1.113 116 S HN 0.505 nan 8.310 nan 0.000 0.458 117 S N 1.377 117.125 115.700 0.080 0.000 2.524 117 S HA 0.384 4.853 4.470 -0.001 0.000 0.216 117 S C 0.938 175.558 174.600 0.034 0.000 0.987 117 S CA 0.356 58.583 58.200 0.046 0.000 0.909 117 S CB -0.110 63.101 63.200 0.018 0.000 0.781 117 S HN 0.954 nan 8.310 nan 0.000 0.521 118 A N 2.195 125.028 122.820 0.021 0.000 2.327 118 A HA 0.575 4.895 4.320 -0.001 0.000 0.255 118 A C 0.631 178.268 177.584 0.087 0.000 1.099 118 A CA -0.439 51.566 52.037 -0.054 0.000 0.801 118 A CB 0.207 18.974 19.000 -0.389 0.000 1.062 118 A HN 0.398 nan 8.150 nan 0.000 0.496 119 S N -0.545 115.196 115.700 0.068 0.000 2.690 119 S HA 0.633 5.102 4.470 -0.001 0.000 0.291 119 S C 0.218 174.973 174.600 0.259 0.000 1.138 119 S CA -0.015 58.270 58.200 0.142 0.000 1.013 119 S CB 0.998 64.245 63.200 0.079 0.000 1.053 119 S HN 1.313 nan 8.310 nan 0.000 0.539 120 T N -1.088 113.609 114.554 0.239 0.000 2.918 120 T HA 0.415 4.765 4.350 -0.001 0.000 0.302 120 T C -0.460 174.395 174.700 0.259 0.000 1.045 120 T CA -0.541 61.731 62.100 0.288 0.000 1.114 120 T CB 0.223 69.202 68.868 0.184 0.000 0.965 120 T HN 0.807 nan 8.240 nan 0.000 0.540 121 K N 1.210 121.809 120.400 0.332 0.000 2.535 121 K HA 0.534 4.853 4.320 -0.001 0.000 0.251 121 K C 0.009 176.756 176.600 0.244 0.000 0.942 121 K CA -0.794 55.637 56.287 0.239 0.000 0.798 121 K CB 1.726 34.340 32.500 0.190 0.000 1.267 121 K HN 0.948 nan 8.250 nan 0.000 0.434 122 G N 3.698 112.602 108.800 0.174 0.000 2.476 122 G HA2 0.402 4.361 3.960 -0.001 0.000 0.269 122 G HA3 0.402 4.361 3.960 -0.001 0.000 0.269 122 G C -2.474 172.441 174.900 0.026 0.000 1.195 122 G CA -1.003 44.170 45.100 0.121 0.000 0.843 122 G HN 0.427 nan 8.290 nan 0.000 0.545 123 P HA 0.348 nan 4.420 nan 0.000 0.281 123 P C -0.564 176.671 177.300 -0.108 0.000 1.264 123 P CA -0.481 62.593 63.100 -0.044 0.000 0.824 123 P CB 1.826 33.453 31.700 -0.121 0.000 1.092 124 S N -0.204 115.390 115.700 -0.175 0.000 2.549 124 S HA 0.474 4.943 4.470 -0.001 0.000 0.297 124 S C -0.280 173.956 174.600 -0.608 0.000 1.115 124 S CA -0.617 57.342 58.200 -0.401 0.000 1.059 124 S CB 1.043 63.961 63.200 -0.469 0.000 1.046 124 S HN 0.214 nan 8.310 nan 0.000 0.506 125 V N 3.595 123.119 119.914 -0.649 0.000 2.409 125 V HA 0.540 4.660 4.120 -0.001 0.000 0.291 125 V C -1.073 174.701 176.094 -0.533 0.000 1.020 125 V CA -0.523 61.491 62.300 -0.478 0.000 0.848 125 V CB 0.522 32.202 31.823 -0.239 0.000 0.990 125 V HN 0.797 nan 8.190 nan 0.000 0.430 126 F N 5.709 125.682 119.950 0.037 0.000 2.546 126 F HA 0.632 5.159 4.527 -0.001 0.000 0.320 126 F C -2.162 173.675 175.800 0.062 0.000 1.076 126 F CA -2.620 55.407 58.000 0.044 0.000 0.928 126 F CB 2.551 41.578 39.000 0.044 0.000 1.189 126 F HN 0.295 nan 8.300 nan 0.000 0.465 127 P HA 0.228 nan 4.420 nan 0.000 0.278 127 P C -1.065 176.343 177.300 0.181 0.000 1.238 127 P CA -0.233 62.988 63.100 0.202 0.000 0.794 127 P CB 1.606 33.407 31.700 0.167 0.000 0.955 128 L N 2.137 123.464 121.223 0.173 0.000 2.313 128 L HA 0.447 4.787 4.340 -0.001 0.000 0.273 128 L C 0.713 177.641 176.870 0.097 0.000 1.028 128 L CA -0.833 54.082 54.840 0.125 0.000 0.871 128 L CB 0.919 43.059 42.059 0.135 0.000 1.242 128 L HN 0.383 nan 8.230 nan 0.000 0.434 129 A N 5.625 128.491 122.820 0.076 0.000 2.409 129 A HA 0.534 4.853 4.320 -0.001 0.000 0.262 129 A C -2.057 175.545 177.584 0.029 0.000 1.113 129 A CA -1.035 51.038 52.037 0.059 0.000 0.790 129 A CB -0.280 18.754 19.000 0.056 0.000 1.046 129 A HN 0.430 nan 8.150 nan 0.000 0.496 130 P HA 0.032 nan 4.420 nan 0.000 0.268 130 P C 0.650 177.952 177.300 0.003 0.000 1.204 130 P CA 0.106 63.200 63.100 -0.011 0.000 0.768 130 P CB 1.405 33.086 31.700 -0.032 0.000 0.842 131 S N 2.110 117.809 115.700 -0.003 0.000 2.406 131 S HA 0.017 4.486 4.470 -0.001 0.000 0.228 131 S C 0.771 175.372 174.600 0.003 0.000 1.020 131 S CA 1.140 59.341 58.200 0.002 0.000 0.965 131 S CB -0.408 62.791 63.200 -0.001 0.000 0.798 131 S HN 0.874 nan 8.310 nan 0.000 0.488 138 G N -0.941 107.856 108.800 -0.004 0.000 2.576 138 G HA2 0.396 4.356 3.960 -0.001 0.000 0.210 138 G HA3 0.396 4.356 3.960 -0.001 0.000 0.210 138 G C 0.448 175.344 174.900 -0.008 0.000 1.143 138 G CA 1.470 46.568 45.100 -0.003 0.000 0.819 138 G HN 0.737 nan 8.290 nan 0.000 0.534 139 T N 0.922 115.468 114.554 -0.012 0.000 2.823 139 T HA 0.682 5.032 4.350 -0.001 0.000 0.279 139 T C -0.362 174.319 174.700 -0.030 0.000 0.998 139 T CA -0.107 61.980 62.100 -0.022 0.000 0.994 139 T CB 1.827 70.683 68.868 -0.021 0.000 0.960 139 T HN 0.347 nan 8.240 nan 0.000 0.448 140 A N 1.995 124.785 122.820 -0.050 0.000 2.356 140 A HA 0.944 5.264 4.320 -0.001 0.000 0.323 140 A C -0.516 177.008 177.584 -0.100 0.000 1.119 140 A CA -0.862 51.137 52.037 -0.062 0.000 0.790 140 A CB 1.217 20.180 19.000 -0.063 0.000 1.273 140 A HN 1.022 nan 8.150 nan 0.000 0.452 141 A N 0.624 123.390 122.820 -0.090 0.000 2.374 141 A HA 0.844 5.163 4.320 -0.001 0.000 0.317 141 A C -0.673 176.837 177.584 -0.124 0.000 1.094 141 A CA -0.430 51.541 52.037 -0.109 0.000 0.765 141 A CB 0.738 19.711 19.000 -0.044 0.000 1.268 141 A HN 2.018 nan 8.150 nan 0.000 0.438 142 L N -0.940 120.172 121.223 -0.185 0.000 2.491 142 L HA 1.081 5.421 4.340 -0.001 0.000 0.254 142 L C -0.019 176.787 176.870 -0.107 0.000 1.048 142 L CA -0.060 54.697 54.840 -0.138 0.000 0.855 142 L CB 1.504 43.431 42.059 -0.220 0.000 1.466 142 L HN 1.441 nan 8.230 nan 0.000 0.409 143 G N -1.281 107.581 108.800 0.103 0.000 2.428 143 G HA2 0.550 4.510 3.960 -0.001 0.000 0.305 143 G HA3 0.550 4.510 3.960 -0.001 0.000 0.305 143 G C -2.037 173.148 174.900 0.475 0.000 1.260 143 G CA -0.249 45.060 45.100 0.349 0.000 0.853 143 G HN 0.819 nan 8.290 nan 0.000 0.480 144 c N -0.557 118.312 118.600 0.448 0.000 2.609 144 c HA 0.727 5.297 4.570 -0.001 0.000 0.313 144 c C -0.630 173.586 174.090 0.210 0.000 1.175 144 c CA -0.554 55.926 56.329 0.251 0.000 1.434 144 c CB 0.832 43.390 42.510 0.081 0.000 2.005 144 c HN 0.819 nan 8.230 nan 0.000 0.471 145 L N 4.174 125.511 121.223 0.189 0.000 2.287 145 L HA 0.711 5.051 4.340 -0.001 0.000 0.287 145 L C -0.643 176.302 176.870 0.124 0.000 1.022 145 L CA 0.149 55.105 54.840 0.193 0.000 0.814 145 L CB 1.169 43.380 42.059 0.255 0.000 1.217 145 L HN 0.513 nan 8.230 nan 0.000 0.420 146 V N 5.773 125.757 119.914 0.115 0.000 2.304 146 V HA 0.420 4.540 4.120 -0.001 0.000 0.269 146 V C 0.108 176.317 176.094 0.190 0.000 1.036 146 V CA -0.595 61.741 62.300 0.060 0.000 0.840 146 V CB 0.673 32.501 31.823 0.008 0.000 1.036 146 V HN 0.768 nan 8.190 nan 0.000 0.466 147 K N 3.073 123.548 120.400 0.125 0.000 2.203 147 K HA 0.456 4.776 4.320 -0.001 0.000 0.251 147 K C -0.717 175.984 176.600 0.169 0.000 0.944 147 K CA -0.519 55.879 56.287 0.186 0.000 0.829 147 K CB 1.028 33.673 32.500 0.242 0.000 1.125 147 K HN 0.620 nan 8.250 nan 0.000 0.430 148 D N 2.296 122.769 120.400 0.122 0.000 3.133 148 D HA -0.220 4.420 4.640 -0.001 0.000 0.239 148 D C -1.367 175.003 176.300 0.118 0.000 1.136 148 D CA 1.291 55.333 54.000 0.069 0.000 0.898 148 D CB -1.298 39.548 40.800 0.078 0.000 0.959 148 D HN 0.517 nan 8.370 nan 0.000 0.415 149 Y N -1.351 118.981 120.300 0.052 0.000 2.581 149 Y HA 0.820 5.370 4.550 -0.001 0.000 0.345 149 Y C -1.209 174.832 175.900 0.235 0.000 1.036 149 Y CA -1.736 56.345 58.100 -0.031 0.000 1.042 149 Y CB 1.664 39.871 38.460 -0.422 0.000 1.289 149 Y HN -0.005 nan 8.280 nan 0.000 0.471 150 F N 3.331 123.440 119.950 0.265 0.000 2.654 150 F HA 0.645 5.172 4.527 -0.000 0.000 0.314 150 F C -2.993 173.051 175.800 0.406 0.000 1.116 150 F CA -1.907 56.287 58.000 0.323 0.000 1.017 150 F CB 2.467 41.575 39.000 0.180 0.000 1.285 150 F HN 0.462 nan 8.300 nan 0.000 0.448 151 P HA 0.282 nan 4.420 nan 0.000 0.321 151 P C -1.004 176.203 177.300 -0.154 0.000 1.304 151 P CA -0.261 62.301 63.100 -0.896 0.000 0.759 151 P CB 1.296 32.473 31.700 -0.871 0.000 1.385 152 E N 0.077 120.070 120.200 -0.344 0.000 2.392 152 E HA 0.233 4.583 4.350 -0.001 0.000 0.256 152 E C -1.790 174.759 176.600 -0.086 0.000 1.145 152 E CA -1.164 55.131 56.400 -0.175 0.000 0.929 152 E CB -0.120 29.347 29.700 -0.388 0.000 0.998 152 E HN 0.458 nan 8.360 nan 0.000 0.442 153 P HA 0.381 nan 4.420 nan 0.000 0.295 153 P C -1.152 176.140 177.300 -0.013 0.000 1.303 153 P CA -0.571 62.518 63.100 -0.019 0.000 0.907 153 P CB 1.583 33.251 31.700 -0.054 0.000 1.322 154 V N -0.197 119.654 119.914 -0.106 0.000 2.823 154 V HA 0.561 4.681 4.120 -0.001 0.000 0.312 154 V C -0.025 175.998 176.094 -0.118 0.000 1.072 154 V CA -0.330 61.844 62.300 -0.210 0.000 0.937 154 V CB 2.227 33.709 31.823 -0.569 0.000 1.013 154 V HN 0.890 nan 8.190 nan 0.000 0.430 155 T N 1.341 115.831 114.554 -0.108 0.000 2.887 155 T HA 0.865 5.215 4.350 -0.001 0.000 0.288 155 T C -1.050 173.593 174.700 -0.094 0.000 1.021 155 T CA -0.709 61.347 62.100 -0.074 0.000 1.000 155 T CB 1.783 70.615 68.868 -0.060 0.000 1.034 155 T HN 0.400 nan 8.240 nan 0.000 0.467 156 V N 2.409 122.279 119.914 -0.073 0.000 2.760 156 V HA 0.813 4.933 4.120 -0.001 0.000 0.309 156 V C -0.123 175.907 176.094 -0.106 0.000 1.077 156 V CA -0.752 61.472 62.300 -0.126 0.000 0.910 156 V CB 1.981 33.745 31.823 -0.099 0.000 1.008 156 V HN 1.332 nan 8.190 nan 0.000 0.424 157 S N 2.229 117.807 115.700 -0.203 0.000 2.667 157 S HA 0.834 5.303 4.470 -0.001 0.000 0.292 157 S C -1.837 172.582 174.600 -0.301 0.000 1.126 157 S CA -0.814 57.323 58.200 -0.105 0.000 0.881 157 S CB 1.963 65.134 63.200 -0.048 0.000 1.132 157 S HN 0.527 nan 8.310 nan 0.000 0.492 158 W N 0.740 122.050 121.300 0.018 0.000 2.656 158 W HA 0.539 5.199 4.660 -0.001 0.000 0.327 158 W C -0.313 176.230 176.519 0.039 0.000 1.041 158 W CA -0.138 57.233 57.345 0.042 0.000 1.229 158 W CB 0.828 30.325 29.460 0.061 0.000 1.397 158 W HN 0.892 nan 8.180 nan 0.000 0.479 159 N N 1.875 120.700 118.700 0.207 0.000 2.725 159 N HA -0.245 4.495 4.740 -0.001 0.000 0.251 159 N C 0.166 175.716 175.510 0.066 0.000 1.031 159 N CA 1.543 54.668 53.050 0.125 0.000 0.720 159 N CB -1.591 36.984 38.487 0.146 0.000 0.930 159 N HN 0.489 nan 8.380 nan 0.000 0.543 160 S N -2.800 112.914 115.700 0.024 0.000 3.521 160 S HA -0.139 4.331 4.470 -0.001 0.000 0.328 160 S C 1.467 176.080 174.600 0.022 0.000 1.165 160 S CA 1.715 59.918 58.200 0.005 0.000 0.941 160 S CB -1.572 61.629 63.200 0.001 0.000 0.951 160 S HN 1.709 nan 8.310 nan 0.000 0.539 161 G N -0.549 108.280 108.800 0.050 0.000 2.195 161 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.246 161 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.246 161 G C 0.875 175.813 174.900 0.063 0.000 0.984 161 G CA 0.897 46.031 45.100 0.056 0.000 0.633 161 G HN 1.651 nan 8.290 nan 0.000 0.525 162 A N -0.744 122.115 122.820 0.066 0.000 1.968 162 A HA 0.516 4.835 4.320 -0.001 0.000 0.217 162 A C 1.298 178.924 177.584 0.069 0.000 1.169 162 A CA 1.739 53.809 52.037 0.055 0.000 0.638 162 A CB -0.005 19.021 19.000 0.043 0.000 0.812 162 A HN 1.375 nan 8.150 nan 0.000 0.446 163 L N 1.083 122.375 121.223 0.115 0.000 2.262 163 L HA 0.478 4.818 4.340 -0.001 0.000 0.288 163 L C 0.819 177.755 176.870 0.111 0.000 1.035 163 L CA 1.003 55.914 54.840 0.119 0.000 0.820 163 L CB 1.149 43.322 42.059 0.190 0.000 1.204 163 L HN 0.287 nan 8.230 nan 0.000 0.424 164 T N -1.226 113.354 114.554 0.043 0.000 2.980 164 T HA 0.163 4.512 4.350 -0.001 0.000 0.252 164 T C 0.617 175.286 174.700 -0.051 0.000 0.962 164 T CA 0.443 62.552 62.100 0.016 0.000 0.932 164 T CB -0.288 68.588 68.868 0.015 0.000 1.188 164 T HN 0.595 nan 8.240 nan 0.000 0.500 165 S N 1.070 116.737 115.700 -0.054 0.000 2.549 165 S HA 0.505 4.975 4.470 -0.001 0.000 0.279 165 S C 1.592 176.105 174.600 -0.146 0.000 1.321 165 S CA 0.186 58.334 58.200 -0.087 0.000 1.054 165 S CB 0.366 63.533 63.200 -0.055 0.000 0.899 165 S HN 1.545 nan 8.310 nan 0.000 0.497 166 G N 1.154 109.830 108.800 -0.206 0.000 2.179 166 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.260 166 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.260 166 G C 0.039 174.690 174.900 -0.415 0.000 0.977 166 G CA 0.018 44.954 45.100 -0.273 0.000 0.641 166 G HN 1.131 nan 8.290 nan 0.000 0.533 167 V N 2.425 122.102 119.914 -0.395 0.000 2.498 167 V HA 0.542 4.662 4.120 -0.001 0.000 0.279 167 V C 0.124 175.936 176.094 -0.470 0.000 1.048 167 V CA -0.499 61.586 62.300 -0.358 0.000 0.967 167 V CB 1.386 33.123 31.823 -0.144 0.000 0.988 167 V HN 0.348 nan 8.190 nan 0.000 0.473 168 H N 2.227 121.218 119.070 -0.133 0.000 2.906 168 H HA 0.379 4.934 4.556 -0.001 0.000 0.324 168 H C -0.498 174.666 175.328 -0.274 0.000 0.973 168 H CA -0.423 55.457 56.048 -0.281 0.000 1.321 168 H CB 1.937 31.429 29.762 -0.451 0.000 1.535 168 H HN 0.540 nan 8.280 nan 0.000 0.518 169 T N 5.175 119.669 114.554 -0.100 0.000 2.770 169 T HA 0.290 4.639 4.350 -0.001 0.000 0.297 169 T C 0.378 175.024 174.700 -0.089 0.000 0.997 169 T CA -0.479 61.632 62.100 0.018 0.000 0.949 169 T CB 0.008 68.929 68.868 0.088 0.000 0.941 169 T HN 0.170 nan 8.240 nan 0.000 0.457 170 F N 3.578 123.606 119.950 0.130 0.000 2.406 170 F HA 0.370 4.896 4.527 -0.000 0.000 0.327 170 F C -1.598 174.259 175.800 0.095 0.000 1.153 170 F CA -2.198 55.862 58.000 0.100 0.000 1.218 170 F CB -0.041 39.014 39.000 0.091 0.000 1.215 170 F HN 0.331 nan 8.300 nan 0.000 0.570 171 P HA 0.173 nan 4.420 nan 0.000 0.268 171 P C -0.927 176.502 177.300 0.215 0.000 1.205 171 P CA -0.241 62.970 63.100 0.185 0.000 0.771 171 P CB 0.525 32.319 31.700 0.157 0.000 0.858 172 A N 2.671 125.606 122.820 0.191 0.000 2.406 172 A HA 0.447 4.767 4.320 -0.001 0.000 0.243 172 A C 0.071 177.809 177.584 0.256 0.000 1.082 172 A CA -0.196 51.984 52.037 0.238 0.000 0.786 172 A CB -0.041 19.090 19.000 0.217 0.000 1.029 172 A HN 0.468 nan 8.150 nan 0.000 0.495 173 V N 0.082 120.139 119.914 0.238 0.000 2.555 173 V HA 0.663 4.783 4.120 -0.001 0.000 0.302 173 V C -0.419 175.724 176.094 0.082 0.000 1.038 173 V CA -0.991 61.402 62.300 0.155 0.000 0.887 173 V CB 1.209 33.077 31.823 0.073 0.000 0.991 173 V HN 0.867 nan 8.190 nan 0.000 0.434 174 L N 4.637 125.832 121.223 -0.047 0.000 2.278 174 L HA 0.482 4.821 4.340 -0.001 0.000 0.287 174 L C 0.394 177.140 176.870 -0.207 0.000 1.072 174 L CA 0.552 55.169 54.840 -0.372 0.000 0.819 174 L CB 0.677 42.510 42.059 -0.377 0.000 1.176 174 L HN 0.900 nan 8.230 nan 0.000 0.435 175 Q N 2.532 122.206 119.800 -0.211 0.000 2.317 175 Q HA 0.224 4.563 4.340 -0.001 0.000 0.229 175 Q C 1.233 177.158 176.000 -0.125 0.000 0.984 175 Q CA -0.189 55.539 55.803 -0.125 0.000 0.911 175 Q CB 0.914 29.595 28.738 -0.096 0.000 1.217 175 Q HN 0.752 nan 8.270 nan 0.000 0.501 176 S N 0.409 116.058 115.700 -0.085 0.000 2.419 176 S HA -0.178 4.292 4.470 -0.001 0.000 0.235 176 S C 1.827 176.373 174.600 -0.090 0.000 1.019 176 S CA 1.505 59.659 58.200 -0.077 0.000 0.982 176 S CB -0.246 62.922 63.200 -0.054 0.000 0.789 176 S HN 0.756 nan 8.310 nan 0.000 0.490 177 S N 0.389 116.033 115.700 -0.094 0.000 2.474 177 S HA 0.191 4.660 4.470 -0.001 0.000 0.235 177 S C 1.626 176.137 174.600 -0.147 0.000 0.997 177 S CA 0.995 59.136 58.200 -0.099 0.000 0.949 177 S CB -0.344 62.809 63.200 -0.078 0.000 0.766 177 S HN 0.804 nan 8.310 nan 0.000 0.517 178 G N 0.291 108.978 108.800 -0.189 0.000 2.176 178 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.232 178 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.232 178 G C -0.137 174.577 174.900 -0.310 0.000 0.986 178 G CA 0.117 45.055 45.100 -0.270 0.000 0.643 178 G HN 0.519 nan 8.290 nan 0.000 0.522 179 L N -0.127 120.960 121.223 -0.227 0.000 2.334 179 L HA 0.706 5.046 4.340 -0.001 0.000 0.272 179 L C 0.407 177.105 176.870 -0.286 0.000 1.020 179 L CA -1.506 53.244 54.840 -0.149 0.000 0.812 179 L CB 1.095 43.114 42.059 -0.067 0.000 1.264 179 L HN 0.071 nan 8.230 nan 0.000 0.439 180 Y N 0.153 120.271 120.300 -0.304 0.000 2.354 180 Y HA 0.429 4.978 4.550 -0.000 0.000 0.322 180 Y C 0.527 176.120 175.900 -0.512 0.000 1.253 180 Y CA 0.060 57.866 58.100 -0.489 0.000 1.272 180 Y CB 1.849 39.798 38.460 -0.852 0.000 1.255 180 Y HN 0.460 nan 8.280 nan 0.000 0.500 181 S N 2.702 118.384 115.700 -0.030 0.000 2.540 181 S HA 0.733 5.203 4.470 -0.001 0.000 0.275 181 S C -1.827 172.909 174.600 0.226 0.000 1.123 181 S CA -0.720 57.552 58.200 0.120 0.000 0.907 181 S CB 0.844 64.099 63.200 0.092 0.000 1.081 181 S HN 0.682 nan 8.310 nan 0.000 0.476 182 L N 3.360 124.766 121.223 0.306 0.000 2.434 182 L HA 0.891 5.230 4.340 -0.001 0.000 0.260 182 L C -1.023 175.991 176.870 0.240 0.000 0.983 182 L CA -0.370 54.637 54.840 0.280 0.000 0.820 182 L CB 2.140 44.397 42.059 0.330 0.000 1.361 182 L HN 0.795 nan 8.230 nan 0.000 0.410 183 S N 1.623 117.483 115.700 0.266 0.000 2.536 183 S HA 0.754 5.224 4.470 -0.001 0.000 0.298 183 S C -0.777 174.080 174.600 0.427 0.000 1.083 183 S CA -0.634 57.736 58.200 0.283 0.000 0.995 183 S CB 1.813 65.124 63.200 0.185 0.000 1.058 183 S HN 0.711 nan 8.310 nan 0.000 0.488 184 S N 1.062 117.000 115.700 0.396 0.000 2.532 184 S HA 0.761 5.230 4.470 -0.001 0.000 0.299 184 S C -0.579 174.316 174.600 0.491 0.000 1.105 184 S CA -0.429 58.044 58.200 0.455 0.000 1.018 184 S CB 0.654 64.125 63.200 0.453 0.000 1.021 184 S HN 1.629 nan 8.310 nan 0.000 0.483 185 V N 2.095 122.211 119.914 0.337 0.000 3.141 185 V HA 1.018 5.138 4.120 -0.001 0.000 0.312 185 V C -0.766 175.204 176.094 -0.207 0.000 1.157 185 V CA -0.723 61.640 62.300 0.105 0.000 1.041 185 V CB 1.463 33.404 31.823 0.196 0.000 1.071 185 V HN 0.839 nan 8.190 nan 0.000 0.441 186 V N 1.390 121.054 119.914 -0.417 0.000 2.969 186 V HA 0.810 4.930 4.120 -0.001 0.000 0.304 186 V C -0.289 175.590 176.094 -0.358 0.000 1.192 186 V CA 0.535 62.538 62.300 -0.496 0.000 0.962 186 V CB 2.616 33.923 31.823 -0.860 0.000 1.045 186 V HN 1.529 nan 8.190 nan 0.000 0.428 187 T N 3.469 117.874 114.554 -0.248 0.000 2.824 187 T HA 0.841 5.191 4.350 -0.001 0.000 0.280 187 T C -0.403 174.187 174.700 -0.182 0.000 0.995 187 T CA -0.177 61.816 62.100 -0.178 0.000 1.009 187 T CB 1.355 70.172 68.868 -0.085 0.000 0.955 187 T HN 1.691 nan 8.240 nan 0.000 0.452 188 V N -0.984 118.828 119.914 -0.170 0.000 3.181 188 V HA 0.824 4.944 4.120 -0.001 0.000 0.308 188 V C -3.292 172.770 176.094 -0.053 0.000 1.214 188 V CA -3.260 58.975 62.300 -0.108 0.000 1.053 188 V CB 1.510 33.245 31.823 -0.146 0.000 1.069 188 V HN 0.644 nan 8.190 nan 0.000 0.441 189 P HA 0.315 nan 4.420 nan 0.000 0.271 189 P C 0.736 178.042 177.300 0.010 0.000 1.216 189 P CA 0.261 63.363 63.100 0.003 0.000 0.771 189 P CB 1.059 32.770 31.700 0.019 0.000 0.864 190 S N 1.632 117.333 115.700 0.002 0.000 2.383 190 S HA -0.165 4.304 4.470 -0.001 0.000 0.229 190 S C 1.733 176.349 174.600 0.026 0.000 1.030 190 S CA 1.903 60.107 58.200 0.007 0.000 1.002 190 S CB -0.853 62.348 63.200 0.003 0.000 0.829 190 S HN 0.671 nan 8.310 nan 0.000 0.467 191 S N 1.702 117.418 115.700 0.026 0.000 2.595 191 S HA -0.037 4.433 4.470 -0.001 0.000 0.235 191 S C 1.663 176.290 174.600 0.044 0.000 0.974 191 S CA 0.874 59.092 58.200 0.030 0.000 0.942 191 S CB -0.482 62.730 63.200 0.021 0.000 0.766 191 S HN 0.612 nan 8.310 nan 0.000 0.536 192 S N 0.878 116.619 115.700 0.068 0.000 2.524 192 S HA 0.290 4.760 4.470 -0.001 0.000 0.216 192 S C 0.536 175.222 174.600 0.142 0.000 0.987 192 S CA -0.604 57.656 58.200 0.101 0.000 0.909 192 S CB -0.649 62.642 63.200 0.151 0.000 0.781 192 S HN 0.501 nan 8.310 nan 0.000 0.521 193 L N 2.216 123.518 121.223 0.131 0.000 2.462 193 L HA 0.433 4.773 4.340 -0.001 0.000 0.272 193 L C 1.636 178.565 176.870 0.098 0.000 1.166 193 L CA 0.664 55.591 54.840 0.144 0.000 0.880 193 L CB 0.040 42.151 42.059 0.087 0.000 1.142 193 L HN 0.531 nan 8.230 nan 0.000 0.473 194 G N 2.048 110.909 108.800 0.102 0.000 2.241 194 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.244 194 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.244 194 G C 0.803 175.725 174.900 0.036 0.000 0.998 194 G CA 0.553 45.690 45.100 0.061 0.000 0.621 194 G HN 0.600 nan 8.290 nan 0.000 0.519 195 T N -0.536 114.036 114.554 0.031 0.000 3.087 195 T HA 0.273 4.622 4.350 -0.001 0.000 0.237 195 T C 0.918 175.592 174.700 -0.042 0.000 0.990 195 T CA 1.383 63.484 62.100 0.002 0.000 1.160 195 T CB 0.213 69.085 68.868 0.008 0.000 0.923 195 T HN 0.467 nan 8.240 nan 0.000 0.442 196 Q N 2.333 122.086 119.800 -0.079 0.000 2.256 196 Q HA 0.345 4.685 4.340 -0.001 0.000 0.254 196 Q C -0.956 174.794 176.000 -0.417 0.000 0.916 196 Q CA 0.076 55.727 55.803 -0.255 0.000 0.932 196 Q CB 0.892 29.431 28.738 -0.332 0.000 1.207 196 Q HN 0.080 nan 8.270 nan 0.000 0.426 197 T N 4.770 119.111 114.554 -0.356 0.000 2.856 197 T HA 0.361 4.711 4.350 -0.001 0.000 0.292 197 T C -0.989 173.469 174.700 -0.403 0.000 0.980 197 T CA 0.103 62.052 62.100 -0.251 0.000 1.091 197 T CB 0.139 68.950 68.868 -0.097 0.000 0.936 197 T HN 0.431 nan 8.240 nan 0.000 0.503 198 Y N 2.111 122.487 120.300 0.127 0.000 2.376 198 Y HA 0.640 5.189 4.550 -0.001 0.000 0.340 198 Y C 0.047 176.108 175.900 0.268 0.000 0.965 198 Y CA -1.054 57.184 58.100 0.230 0.000 1.078 198 Y CB 1.267 39.867 38.460 0.234 0.000 1.193 198 Y HN 0.446 nan 8.280 nan 0.000 0.452 199 I N 3.619 124.432 120.570 0.404 0.000 2.534 199 I HA 0.354 4.524 4.170 -0.001 0.000 0.288 199 I C -0.858 175.172 176.117 -0.145 0.000 1.077 199 I CA -0.812 60.570 61.300 0.136 0.000 1.051 199 I CB 1.512 39.541 38.000 0.047 0.000 1.234 199 I HN 0.687 nan 8.210 nan 0.000 0.425 200 c N 2.668 120.945 118.600 -0.538 0.000 2.330 200 c HA 0.618 5.188 4.570 -0.001 0.000 0.344 200 c C -0.168 173.605 174.090 -0.529 0.000 1.273 200 c CA -0.824 54.850 56.329 -1.090 0.000 1.879 200 c CB -0.469 41.171 42.510 -1.451 0.000 2.376 200 c HN 0.797 nan 8.230 nan 0.000 0.534 201 N N 2.147 120.575 118.700 -0.454 0.000 2.457 201 N HA 0.553 5.293 4.740 -0.001 0.000 0.250 201 N C -0.851 174.514 175.510 -0.243 0.000 0.982 201 N CA -0.433 52.462 53.050 -0.258 0.000 0.941 201 N CB 1.594 39.976 38.487 -0.174 0.000 1.120 201 N HN 0.646 nan 8.380 nan 0.000 0.505 202 V N 2.237 122.030 119.914 -0.202 0.000 2.483 202 V HA 0.441 4.561 4.120 -0.001 0.000 0.295 202 V C -0.240 175.774 176.094 -0.133 0.000 1.035 202 V CA -0.724 61.469 62.300 -0.178 0.000 0.896 202 V CB 1.485 33.197 31.823 -0.185 0.000 0.986 202 V HN 0.697 nan 8.190 nan 0.000 0.447 203 N N 2.044 120.672 118.700 -0.120 0.000 2.295 203 N HA 0.344 5.084 4.740 -0.001 0.000 0.293 203 N C -1.436 174.039 175.510 -0.059 0.000 1.040 203 N CA -0.449 52.551 53.050 -0.083 0.000 0.840 203 N CB 1.905 40.346 38.487 -0.077 0.000 1.468 203 N HN 0.893 nan 8.380 nan 0.000 0.478 204 H N 3.720 122.694 119.070 -0.161 0.000 2.791 204 H HA 0.181 4.736 4.556 -0.001 0.000 0.272 204 H C 0.292 175.559 175.328 -0.101 0.000 1.188 204 H CA -0.502 55.442 56.048 -0.173 0.000 1.436 204 H CB 0.756 30.400 29.762 -0.197 0.000 1.467 204 H HN 0.360 nan 8.280 nan 0.000 0.500 205 K N 3.024 123.258 120.400 -0.278 0.000 2.032 205 K HA -0.071 4.249 4.320 -0.001 0.000 0.209 205 K C -1.004 175.414 176.600 -0.304 0.000 1.048 205 K CA 0.782 56.925 56.287 -0.239 0.000 0.927 205 K CB -1.181 31.217 32.500 -0.170 0.000 0.712 205 K HN 0.532 nan 8.250 nan 0.000 0.441 206 P HA -0.110 nan 4.420 nan 0.000 0.218 206 P C 0.934 178.117 177.300 -0.194 0.000 1.146 206 P CA 1.556 64.448 63.100 -0.346 0.000 0.813 206 P CB 0.027 31.483 31.700 -0.407 0.000 0.778 207 S N -3.528 112.058 115.700 -0.189 0.000 2.629 207 S HA 0.151 4.620 4.470 -0.001 0.000 0.236 207 S C 0.566 175.173 174.600 0.012 0.000 1.010 207 S CA -0.429 57.790 58.200 0.033 0.000 0.981 207 S CB -0.848 62.498 63.200 0.243 0.000 0.919 207 S HN -0.025 nan 8.310 nan 0.000 0.514 208 N N 1.307 119.978 118.700 -0.048 0.000 2.725 208 N HA -0.119 4.621 4.740 -0.001 0.000 0.249 208 N C -0.944 174.559 175.510 -0.010 0.000 1.103 208 N CA 1.312 54.342 53.050 -0.034 0.000 0.707 208 N CB -1.946 36.528 38.487 -0.022 0.000 1.043 208 N HN 0.526 nan 8.380 nan 0.000 0.553 209 T N 1.137 115.699 114.554 0.014 0.000 2.771 209 T HA 0.342 4.692 4.350 -0.001 0.000 0.291 209 T C 0.587 175.276 174.700 -0.018 0.000 0.954 209 T CA -0.104 62.005 62.100 0.015 0.000 1.045 209 T CB 2.034 70.932 68.868 0.051 0.000 0.917 209 T HN 0.100 nan 8.240 nan 0.000 0.484 210 K N 3.160 123.540 120.400 -0.034 0.000 2.578 210 K HA 0.606 4.925 4.320 -0.001 0.000 0.250 210 K C -1.723 174.841 176.600 -0.060 0.000 0.955 210 K CA -0.558 55.699 56.287 -0.051 0.000 0.825 210 K CB 1.235 33.708 32.500 -0.046 0.000 1.151 210 K HN 0.369 nan 8.250 nan 0.000 0.432 211 V N 2.953 122.818 119.914 -0.082 0.000 2.789 211 V HA 0.390 4.510 4.120 -0.001 0.000 0.311 211 V C -1.136 174.895 176.094 -0.106 0.000 1.073 211 V CA -0.928 61.319 62.300 -0.088 0.000 0.921 211 V CB 2.143 33.903 31.823 -0.105 0.000 1.009 211 V HN 0.752 nan 8.190 nan 0.000 0.426 212 D N 3.188 123.535 120.400 -0.088 0.000 2.440 212 D HA 0.429 5.069 4.640 -0.001 0.000 0.239 212 D C -0.578 175.676 176.300 -0.076 0.000 1.084 212 D CA -0.520 53.423 54.000 -0.095 0.000 0.843 212 D CB 2.296 43.056 40.800 -0.067 0.000 1.097 212 D HN 0.367 nan 8.370 nan 0.000 0.531 213 K N 1.787 122.129 120.400 -0.097 0.000 2.307 213 K HA 0.229 4.548 4.320 -0.001 0.000 0.263 213 K C -0.491 176.109 176.600 0.000 0.000 0.973 213 K CA -0.752 55.508 56.287 -0.045 0.000 0.846 213 K CB 1.242 33.711 32.500 -0.051 0.000 1.100 213 K HN 0.080 nan 8.250 nan 0.000 0.438 214 K N 3.350 123.776 120.400 0.043 0.000 2.322 214 K HA 0.255 4.574 4.320 -0.001 0.000 0.283 214 K C -1.052 175.632 176.600 0.140 0.000 1.042 214 K CA -0.544 55.801 56.287 0.096 0.000 0.958 214 K CB 0.725 33.269 32.500 0.074 0.000 0.984 214 K HN 0.351 nan 8.250 nan 0.000 0.473 215 V N 5.061 125.109 119.914 0.224 0.000 2.357 215 V HA 0.263 4.383 4.120 -0.001 0.000 0.284 215 V C -0.544 175.679 176.094 0.214 0.000 1.018 215 V CA -0.621 61.816 62.300 0.230 0.000 0.841 215 V CB 1.112 33.125 31.823 0.316 0.000 0.991 215 V HN 0.863 nan 8.190 nan 0.000 0.437 216 E N 5.752 126.043 120.200 0.151 0.000 2.299 216 E HA 0.551 4.900 4.350 -0.001 0.000 0.265 216 E C -2.364 174.294 176.600 0.097 0.000 0.911 216 E CA -1.786 54.691 56.400 0.130 0.000 0.789 216 E CB 2.047 31.807 29.700 0.100 0.000 1.246 216 E HN 0.495 nan 8.360 nan 0.000 0.427 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P CA 0.000 63.135 63.100 0.058 0.000 0.800 217 P CB 0.000 31.731 31.700 0.051 0.000 0.726