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 3gfs_1_F DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGDGGI NALNNMRTVM RGVYANVIPK QLVLKPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAK 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.298 176.300 -0.003 0.000 1.140 3 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 3 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 4 L N 4.345 125.560 121.223 -0.014 0.000 2.365 4 L HA 0.869 5.210 4.340 0.000 0.000 0.273 4 L C -1.863 174.994 176.870 -0.021 0.000 1.000 4 L CA -0.436 54.392 54.840 -0.020 0.000 0.819 4 L CB 2.231 44.270 42.059 -0.033 0.000 1.284 4 L HN 0.525 nan 8.230 nan 0.000 0.418 5 V N 6.271 126.172 119.914 -0.022 0.000 2.459 5 V HA 0.510 4.630 4.120 0.000 0.000 0.295 5 V C -0.084 175.990 176.094 -0.034 0.000 1.029 5 V CA -0.373 61.914 62.300 -0.021 0.000 0.874 5 V CB 1.654 33.472 31.823 -0.009 0.000 0.985 5 V HN 0.618 nan 8.190 nan 0.000 0.438 6 I N 4.119 124.668 120.570 -0.034 0.000 2.382 6 I HA 0.338 4.508 4.170 0.000 0.000 0.286 6 I C -0.198 175.894 176.117 -0.041 0.000 1.002 6 I CA -0.525 60.744 61.300 -0.051 0.000 1.135 6 I CB 1.640 39.613 38.000 -0.045 0.000 1.288 6 I HN 0.587 nan 8.210 nan 0.000 0.448 7 N N 4.718 123.395 118.700 -0.039 0.000 2.406 7 N HA 0.191 4.931 4.740 0.000 0.000 0.251 7 N C 0.993 176.484 175.510 -0.032 0.000 1.069 7 N CA -0.081 52.954 53.050 -0.026 0.000 0.947 7 N CB 1.493 39.975 38.487 -0.009 0.000 1.111 7 N HN 0.716 nan 8.380 nan 0.000 0.497 8 G N 1.907 110.678 108.800 -0.048 0.000 2.712 8 G HA2 -0.090 3.870 3.960 0.000 0.000 0.212 8 G HA3 -0.090 3.870 3.960 0.000 0.000 0.212 8 G C 0.535 175.395 174.900 -0.067 0.000 1.142 8 G CA 0.184 45.248 45.100 -0.060 0.000 0.789 8 G HN 0.559 nan 8.290 nan 0.000 0.535 9 T N 1.860 116.381 114.554 -0.055 0.000 2.780 9 T HA 0.395 4.745 4.350 0.000 0.000 0.294 9 T C -1.181 173.548 174.700 0.049 0.000 0.949 9 T CA -1.609 60.478 62.100 -0.022 0.000 1.074 9 T CB 1.829 70.694 68.868 -0.005 0.000 0.910 9 T HN -0.040 nan 8.240 nan 0.000 0.501 10 P HA 0.074 nan 4.420 nan 0.000 0.245 10 P C -0.018 177.336 177.300 0.090 0.000 1.206 10 P CA 0.094 63.257 63.100 0.105 0.000 0.781 10 P CB 0.308 32.090 31.700 0.136 0.000 0.994 11 R N 1.059 121.622 120.500 0.104 0.000 2.267 11 R HA 0.210 4.550 4.340 0.000 0.000 0.319 11 R C 1.227 177.537 176.300 0.017 0.000 1.067 11 R CA -0.261 55.889 56.100 0.083 0.000 0.936 11 R CB 0.729 31.105 30.300 0.126 0.000 1.006 11 R HN 0.059 nan 8.270 nan 0.000 0.452 12 K N 1.345 121.708 120.400 -0.061 0.000 2.360 12 K HA -0.154 4.166 4.320 0.000 0.000 0.201 12 K C 0.258 176.593 176.600 -0.442 0.000 1.046 12 K CA 1.317 57.449 56.287 -0.259 0.000 0.940 12 K CB 0.023 32.303 32.500 -0.367 0.000 0.748 12 K HN 0.598 nan 8.250 nan 0.000 0.465 13 H N -1.013 118.082 119.070 0.042 0.000 2.549 13 H HA 0.220 4.776 4.556 0.000 0.000 0.253 13 H C 0.333 175.685 175.328 0.041 0.000 1.170 13 H CA -0.523 55.547 56.048 0.037 0.000 0.943 13 H CB 0.806 30.586 29.762 0.029 0.000 1.849 13 H HN 0.095 nan 8.280 nan 0.000 0.603 14 G N 0.166 109.030 108.800 0.107 0.000 2.503 14 G HA2 0.071 4.031 3.960 0.000 0.000 0.257 14 G HA3 0.071 4.031 3.960 0.000 0.000 0.257 14 G C 0.728 175.672 174.900 0.073 0.000 1.214 14 G CA -0.644 44.514 45.100 0.097 0.000 0.839 14 G HN 0.403 nan 8.290 nan 0.000 0.559 15 R N 0.077 120.616 120.500 0.065 0.000 2.115 15 R HA -0.074 4.266 4.340 0.000 0.000 0.230 15 R C 2.680 179.001 176.300 0.034 0.000 1.111 15 R CA 1.641 57.770 56.100 0.048 0.000 0.976 15 R CB -0.344 29.982 30.300 0.043 0.000 0.870 15 R HN 0.558 nan 8.270 nan 0.000 0.445 16 T N 0.679 115.246 114.554 0.022 0.000 2.788 16 T HA -0.160 4.191 4.350 0.000 0.000 0.268 16 T C 1.735 176.445 174.700 0.015 0.000 1.044 16 T CA 1.194 63.296 62.100 0.003 0.000 1.139 16 T CB -0.149 68.699 68.868 -0.034 0.000 0.867 16 T HN 0.294 nan 8.240 nan 0.000 0.454 17 R N 0.590 121.103 120.500 0.022 0.000 2.096 17 R HA 0.011 4.351 4.340 0.000 0.000 0.235 17 R C 2.288 178.612 176.300 0.040 0.000 1.127 17 R CA 1.111 57.225 56.100 0.024 0.000 0.968 17 R CB -0.369 29.941 30.300 0.017 0.000 0.861 17 R HN 0.396 nan 8.270 nan 0.000 0.440 18 I N 0.510 121.108 120.570 0.046 0.000 2.202 18 I HA -0.224 3.946 4.170 0.000 0.000 0.242 18 I C 2.563 178.729 176.117 0.082 0.000 1.091 18 I CA 1.255 62.590 61.300 0.058 0.000 1.368 18 I CB -0.440 37.587 38.000 0.045 0.000 1.058 18 I HN 0.274 nan 8.210 nan 0.000 0.410 19 A N 0.852 123.712 122.820 0.066 0.000 1.902 19 A HA -0.178 4.142 4.320 0.000 0.000 0.217 19 A C 2.547 180.212 177.584 0.134 0.000 1.181 19 A CA 1.971 54.064 52.037 0.093 0.000 0.623 19 A CB -0.864 18.166 19.000 0.051 0.000 0.818 19 A HN 0.438 nan 8.150 nan 0.000 0.443 20 A N -0.605 122.262 122.820 0.078 0.000 1.877 20 A HA -0.068 4.252 4.320 0.000 0.000 0.216 20 A C 2.456 180.080 177.584 0.066 0.000 1.186 20 A CA 2.092 54.164 52.037 0.059 0.000 0.620 20 A CB -0.926 18.089 19.000 0.025 0.000 0.822 20 A HN 0.457 nan 8.150 nan 0.000 0.443 21 S N -1.546 114.196 115.700 0.071 0.000 2.368 21 S HA -0.183 4.287 4.470 0.000 0.000 0.225 21 S C 1.828 176.471 174.600 0.072 0.000 1.030 21 S CA 1.525 59.760 58.200 0.059 0.000 0.999 21 S CB -0.606 62.629 63.200 0.059 0.000 0.844 21 S HN 0.703 nan 8.310 nan 0.000 0.459 22 Y N 2.311 122.612 120.300 0.002 0.000 2.128 22 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 22 Y C 1.887 177.789 175.900 0.004 0.000 1.154 22 Y CA 1.371 59.468 58.100 -0.005 0.000 1.149 22 Y CB -0.519 37.944 38.460 0.006 0.000 0.976 22 Y HN 0.187 nan 8.280 nan 0.000 0.505 23 I N 0.212 120.769 120.570 -0.021 0.000 2.179 23 I HA -0.315 3.856 4.170 0.000 0.000 0.242 23 I C 2.716 178.818 176.117 -0.024 0.000 1.088 23 I CA 1.246 62.531 61.300 -0.026 0.000 1.357 23 I CB -0.899 37.165 38.000 0.107 0.000 1.051 23 I HN 0.359 nan 8.210 nan 0.000 0.409 24 A N 0.802 123.607 122.820 -0.025 0.000 1.908 24 A HA -0.167 4.153 4.320 0.000 0.000 0.218 24 A C 2.519 180.040 177.584 -0.106 0.000 1.181 24 A CA 2.007 54.028 52.037 -0.027 0.000 0.627 24 A CB -0.762 18.232 19.000 -0.010 0.000 0.818 24 A HN 0.452 nan 8.150 nan 0.000 0.445 25 A N -0.808 121.909 122.820 -0.172 0.000 1.897 25 A HA 0.089 4.409 4.320 0.000 0.000 0.215 25 A C 2.097 179.374 177.584 -0.512 0.000 1.181 25 A CA 1.541 53.421 52.037 -0.262 0.000 0.620 25 A CB -0.564 18.331 19.000 -0.175 0.000 0.821 25 A HN 0.622 nan 8.150 nan 0.000 0.443 26 L N -1.554 119.337 121.223 -0.552 0.000 2.046 26 L HA -0.073 4.267 4.340 0.000 0.000 0.208 26 L C 1.603 177.993 176.870 -0.799 0.000 1.077 26 L CA 1.836 56.232 54.840 -0.740 0.000 0.747 26 L CB -0.635 40.840 42.059 -0.972 0.000 0.896 26 L HN 0.486 nan 8.230 nan 0.000 0.432 27 Y N -0.964 119.129 120.300 -0.345 0.000 2.524 27 Y HA 0.231 4.781 4.550 0.000 0.000 0.266 27 Y C 0.180 176.055 175.900 -0.042 0.000 1.180 27 Y CA -0.522 57.489 58.100 -0.147 0.000 1.244 27 Y CB -0.319 38.089 38.460 -0.085 0.000 1.125 27 Y HN 0.209 nan 8.280 nan 0.000 0.524 28 H N 0.457 119.542 119.070 0.026 0.000 2.592 28 H HA -0.153 4.403 4.556 0.000 0.000 0.323 28 H C 0.509 175.857 175.328 0.033 0.000 1.117 28 H CA 1.033 57.090 56.048 0.015 0.000 1.120 28 H CB -1.634 28.131 29.762 0.004 0.000 1.561 28 H HN 0.419 nan 8.280 nan 0.000 0.409 29 T N -2.672 111.937 114.554 0.091 0.000 2.936 29 T HA 0.358 4.708 4.350 0.000 0.000 0.282 29 T C 0.333 175.057 174.700 0.039 0.000 1.003 29 T CA -0.934 61.205 62.100 0.064 0.000 1.005 29 T CB 2.936 71.829 68.868 0.041 0.000 1.097 29 T HN 0.192 nan 8.240 nan 0.000 0.532 30 D N -0.177 120.236 120.400 0.023 0.000 2.362 30 D HA 0.373 5.013 4.640 0.000 0.000 0.242 30 D C -0.954 175.344 176.300 -0.003 0.000 1.132 30 D CA -0.373 53.633 54.000 0.010 0.000 0.907 30 D CB 0.650 41.448 40.800 -0.002 0.000 1.195 30 D HN 0.527 nan 8.370 nan 0.000 0.429 31 L N 4.057 125.277 121.223 -0.006 0.000 2.441 31 L HA 0.477 4.817 4.340 0.000 0.000 0.270 31 L C -1.413 175.437 176.870 -0.033 0.000 0.973 31 L CA -0.409 54.422 54.840 -0.015 0.000 0.842 31 L CB 1.308 43.368 42.059 0.001 0.000 1.239 31 L HN 0.416 nan 8.230 nan 0.000 0.406 32 I N 4.307 124.825 120.570 -0.086 0.000 2.312 32 I HA 0.304 4.474 4.170 0.000 0.000 0.290 32 I C -0.747 175.306 176.117 -0.107 0.000 1.008 32 I CA -0.364 60.831 61.300 -0.175 0.000 1.226 32 I CB 1.413 39.186 38.000 -0.378 0.000 1.371 32 I HN 0.569 nan 8.210 nan 0.000 0.468 33 D N 6.938 127.329 120.400 -0.016 0.000 2.460 33 D HA 0.192 4.832 4.640 0.000 0.000 0.232 33 D C 0.564 176.918 176.300 0.090 0.000 1.079 33 D CA -0.503 53.515 54.000 0.029 0.000 0.864 33 D CB 1.442 42.269 40.800 0.045 0.000 1.048 33 D HN 0.237 nan 8.370 nan 0.000 0.523 34 L N 2.990 124.248 121.223 0.059 0.000 2.353 34 L HA -0.093 4.248 4.340 0.000 0.000 0.220 34 L C 2.346 179.285 176.870 0.115 0.000 1.133 34 L CA 1.188 56.097 54.840 0.115 0.000 0.798 34 L CB -0.938 41.164 42.059 0.072 0.000 0.922 34 L HN 0.517 nan 8.230 nan 0.000 0.445 35 S N -0.629 115.116 115.700 0.075 0.000 2.515 35 S HA -0.110 4.360 4.470 0.000 0.000 0.231 35 S C 1.186 175.816 174.600 0.049 0.000 0.987 35 S CA 0.882 59.113 58.200 0.051 0.000 0.936 35 S CB -0.238 62.968 63.200 0.011 0.000 0.766 35 S HN 0.735 nan 8.310 nan 0.000 0.528 36 E N -1.073 119.176 120.200 0.082 0.000 2.801 36 E HA 0.253 4.603 4.350 0.000 0.000 0.212 36 E C -0.573 176.090 176.600 0.105 0.000 0.963 36 E CA -0.672 55.768 56.400 0.067 0.000 1.247 36 E CB -0.402 29.323 29.700 0.041 0.000 1.076 36 E HN 0.418 nan 8.360 nan 0.000 0.504 37 F N 2.545 122.494 119.950 -0.002 0.000 2.318 37 F HA 0.309 4.836 4.527 0.001 0.000 0.356 37 F C -0.417 175.381 175.800 -0.004 0.000 1.109 37 F CA -0.860 57.136 58.000 -0.006 0.000 1.234 37 F CB 0.850 39.847 39.000 -0.004 0.000 1.545 37 F HN -0.205 nan 8.300 nan 0.000 0.534 38 V N 6.806 126.633 119.914 -0.146 0.000 2.446 38 V HA 0.095 4.215 4.120 0.000 0.000 0.276 38 V C 0.226 176.257 176.094 -0.106 0.000 1.030 38 V CA 0.137 62.391 62.300 -0.077 0.000 1.033 38 V CB 0.390 32.161 31.823 -0.086 0.000 0.993 38 V HN 0.499 nan 8.190 nan 0.000 0.477 39 L N 6.935 128.171 121.223 0.022 0.000 2.354 39 L HA 0.598 4.938 4.340 0.000 0.000 0.269 39 L C -2.192 174.738 176.870 0.099 0.000 1.005 39 L CA -1.813 53.036 54.840 0.016 0.000 0.819 39 L CB 2.310 44.422 42.059 0.087 0.000 1.311 39 L HN 0.456 nan 8.230 nan 0.000 0.423 40 P HA 0.167 nan 4.420 nan 0.000 0.274 40 P C -0.836 176.669 177.300 0.342 0.000 1.246 40 P CA -0.527 62.687 63.100 0.191 0.000 0.795 40 P CB 0.602 32.406 31.700 0.174 0.000 1.006 41 V N 2.429 122.484 119.914 0.236 0.000 2.485 41 V HA -0.037 4.083 4.120 0.000 0.000 0.287 41 V C 0.632 176.856 176.094 0.216 0.000 1.022 41 V CA -0.077 62.356 62.300 0.221 0.000 1.067 41 V CB -1.138 30.760 31.823 0.125 0.000 0.967 41 V HN 0.431 nan 8.190 nan 0.000 0.479 42 F N 6.619 126.544 119.950 -0.041 0.000 2.635 42 F HA 0.017 4.545 4.527 0.000 0.000 0.379 42 F C 1.169 176.882 175.800 -0.145 0.000 1.094 42 F CA 0.607 58.383 58.000 -0.374 0.000 1.300 42 F CB 0.463 38.986 39.000 -0.795 0.000 1.035 42 F HN 0.754 nan 8.300 nan 0.000 0.581 43 N N 2.664 120.845 118.700 -0.865 0.000 2.082 43 N HA 0.197 4.937 4.740 0.000 0.000 0.228 43 N C 0.881 175.944 175.510 -0.744 0.000 1.341 43 N CA 0.296 52.991 53.050 -0.591 0.000 0.873 43 N CB 0.495 38.832 38.487 -0.249 0.000 1.137 43 N HN 0.950 nan 8.380 nan 0.000 0.505 44 G N 0.054 108.002 108.800 -1.420 0.000 2.205 44 G HA2 -0.294 3.666 3.960 0.000 0.000 0.261 44 G HA3 -0.294 3.666 3.960 0.000 0.000 0.261 44 G C -0.362 174.351 174.900 -0.311 0.000 0.980 44 G CA 0.344 44.993 45.100 -0.751 0.000 0.632 44 G HN 0.387 nan 8.290 nan 0.000 0.533 45 E N 0.342 120.379 120.200 -0.271 0.000 2.392 45 E HA 0.477 4.828 4.350 0.000 0.000 0.264 45 E C 1.511 178.087 176.600 -0.040 0.000 1.024 45 E CA 0.375 56.708 56.400 -0.112 0.000 0.903 45 E CB 0.920 30.569 29.700 -0.084 0.000 0.963 45 E HN 0.532 nan 8.360 nan 0.000 0.432 46 A N 3.924 126.740 122.820 -0.007 0.000 1.969 46 A HA -0.200 4.120 4.320 0.000 0.000 0.218 46 A C 1.701 179.308 177.584 0.037 0.000 1.169 46 A CA 1.271 53.324 52.037 0.027 0.000 0.635 46 A CB -0.308 18.705 19.000 0.022 0.000 0.810 46 A HN 0.634 nan 8.150 nan 0.000 0.445 47 E N 0.376 120.589 120.200 0.022 0.000 2.204 47 E HA -0.259 4.091 4.350 0.000 0.000 0.195 47 E C 1.675 178.300 176.600 0.042 0.000 0.990 47 E CA 1.222 57.636 56.400 0.024 0.000 0.821 47 E CB -0.667 29.040 29.700 0.011 0.000 0.750 47 E HN 0.788 nan 8.360 nan 0.000 0.477 48 Q N 0.758 120.598 119.800 0.067 0.000 2.170 48 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 48 Q C 2.050 178.125 176.000 0.124 0.000 0.976 48 Q CA 1.402 57.279 55.803 0.124 0.000 0.858 48 Q CB -0.056 28.831 28.738 0.248 0.000 0.907 48 Q HN 0.220 nan 8.270 nan 0.000 0.433 49 S N 0.672 116.449 115.700 0.127 0.000 2.481 49 S HA -0.072 4.399 4.470 0.000 0.000 0.231 49 S C 1.316 175.948 174.600 0.054 0.000 0.996 49 S CA 0.642 58.909 58.200 0.112 0.000 0.942 49 S CB 0.055 63.324 63.200 0.115 0.000 0.768 49 S HN 0.310 nan 8.310 nan 0.000 0.520 50 E N 0.557 120.779 120.200 0.037 0.000 2.385 50 E HA 0.127 4.477 4.350 0.000 0.000 0.194 50 E C 0.027 176.625 176.600 -0.003 0.000 1.013 50 E CA -0.011 56.398 56.400 0.015 0.000 0.866 50 E CB -0.204 29.504 29.700 0.013 0.000 0.832 50 E HN 0.292 nan 8.360 nan 0.000 0.500 51 L N 1.616 122.833 121.223 -0.011 0.000 2.540 51 L HA -0.073 4.267 4.340 0.000 0.000 0.276 51 L C 1.732 178.568 176.870 -0.058 0.000 1.212 51 L CA 0.513 55.327 54.840 -0.044 0.000 0.893 51 L CB -0.097 41.921 42.059 -0.069 0.000 1.138 51 L HN 0.087 nan 8.230 nan 0.000 0.491 52 L N 2.943 124.127 121.223 -0.065 0.000 2.012 52 L HA -0.227 4.113 4.340 0.000 0.000 0.210 52 L C 2.143 178.964 176.870 -0.082 0.000 1.073 52 L CA 1.331 56.133 54.840 -0.064 0.000 0.748 52 L CB -0.084 41.933 42.059 -0.070 0.000 0.891 52 L HN 0.709 nan 8.230 nan 0.000 0.431 53 K N -0.591 119.718 120.400 -0.152 0.000 2.097 53 K HA -0.108 4.212 4.320 0.000 0.000 0.206 53 K C 1.967 178.532 176.600 -0.059 0.000 1.049 53 K CA 1.146 57.300 56.287 -0.222 0.000 0.933 53 K CB -0.587 31.658 32.500 -0.425 0.000 0.717 53 K HN 0.251 nan 8.250 nan 0.000 0.442 54 V N 1.885 121.720 119.914 -0.132 0.000 2.358 54 V HA -0.241 3.879 4.120 0.000 0.000 0.246 54 V C 2.425 178.510 176.094 -0.015 0.000 1.047 54 V CA 1.632 63.845 62.300 -0.146 0.000 1.035 54 V CB -0.450 31.245 31.823 -0.213 0.000 0.658 54 V HN 0.374 nan 8.190 nan 0.000 0.452 55 Q N -0.337 119.460 119.800 -0.005 0.000 2.079 55 Q HA -0.248 4.092 4.340 0.000 0.000 0.200 55 Q C 2.334 178.355 176.000 0.034 0.000 0.974 55 Q CA 1.718 57.530 55.803 0.016 0.000 0.840 55 Q CB -0.174 28.568 28.738 0.007 0.000 0.898 55 Q HN 0.739 nan 8.270 nan 0.000 0.430 56 E N 0.773 121.009 120.200 0.059 0.000 2.077 56 E HA -0.210 4.140 4.350 0.000 0.000 0.193 56 E C 2.002 178.683 176.600 0.135 0.000 0.989 56 E CA 0.606 57.071 56.400 0.108 0.000 0.800 56 E CB 0.039 29.831 29.700 0.154 0.000 0.746 56 E HN 0.189 nan 8.360 nan 0.000 0.452 57 L N 1.561 122.896 121.223 0.186 0.000 1.994 57 L HA -0.193 4.147 4.340 0.000 0.000 0.208 57 L C 2.060 178.923 176.870 -0.013 0.000 1.071 57 L CA 1.985 56.864 54.840 0.065 0.000 0.745 57 L CB -0.379 41.737 42.059 0.096 0.000 0.892 57 L HN -0.022 nan 8.230 nan 0.000 0.431 58 K N -0.776 119.629 120.400 0.008 0.000 2.032 58 K HA -0.282 4.038 4.320 0.000 0.000 0.209 58 K C 2.142 178.710 176.600 -0.054 0.000 1.048 58 K CA 2.026 58.296 56.287 -0.027 0.000 0.927 58 K CB -0.398 32.106 32.500 0.007 0.000 0.712 58 K HN 0.552 nan 8.250 nan 0.000 0.441 59 Q N 1.289 121.075 119.800 -0.023 0.000 2.030 59 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 59 Q C 2.011 177.984 176.000 -0.043 0.000 0.986 59 Q CA 1.712 57.500 55.803 -0.025 0.000 0.843 59 Q CB 0.042 28.779 28.738 -0.002 0.000 0.904 59 Q HN 0.244 nan 8.270 nan 0.000 0.420 60 R N -0.539 119.936 120.500 -0.042 0.000 2.148 60 R HA -0.036 4.304 4.340 0.000 0.000 0.223 60 R C 2.294 178.536 176.300 -0.097 0.000 1.088 60 R CA 0.963 57.030 56.100 -0.055 0.000 0.985 60 R CB 0.028 30.300 30.300 -0.047 0.000 0.880 60 R HN 0.151 nan 8.270 nan 0.000 0.451 61 V N 0.180 120.007 119.914 -0.143 0.000 2.283 61 V HA -0.226 3.894 4.120 0.000 0.000 0.243 61 V C 2.514 178.460 176.094 -0.246 0.000 1.039 61 V CA 2.298 64.455 62.300 -0.238 0.000 1.016 61 V CB -0.457 31.134 31.823 -0.387 0.000 0.650 61 V HN 0.433 nan 8.190 nan 0.000 0.449 62 T N -0.904 113.524 114.554 -0.211 0.000 2.962 62 T HA -0.207 4.143 4.350 0.000 0.000 0.270 62 T C 1.922 176.567 174.700 -0.092 0.000 1.088 62 T CA 1.535 63.540 62.100 -0.158 0.000 1.127 62 T CB -0.253 68.543 68.868 -0.120 0.000 0.883 62 T HN 0.377 nan 8.240 nan 0.000 0.493 63 K N 0.997 121.350 120.400 -0.077 0.000 2.155 63 K HA 0.217 4.537 4.320 0.000 0.000 0.203 63 K C 0.992 177.569 176.600 -0.039 0.000 1.052 63 K CA 0.603 56.863 56.287 -0.046 0.000 0.948 63 K CB -0.608 31.871 32.500 -0.035 0.000 0.728 63 K HN 0.472 nan 8.250 nan 0.000 0.448 64 A N 2.510 125.298 122.820 -0.053 0.000 2.462 64 A HA 0.013 4.333 4.320 0.000 0.000 0.243 64 A C 0.233 177.805 177.584 -0.021 0.000 1.076 64 A CA 0.243 52.259 52.037 -0.036 0.000 0.773 64 A CB 0.152 19.125 19.000 -0.044 0.000 1.010 64 A HN 0.474 nan 8.150 nan 0.000 0.493 65 D N 0.265 120.663 120.400 -0.003 0.000 2.354 65 D HA 0.434 5.074 4.640 0.000 0.000 0.209 65 D C 0.257 176.571 176.300 0.024 0.000 1.015 65 D CA 0.773 54.780 54.000 0.012 0.000 0.867 65 D CB 0.209 41.017 40.800 0.015 0.000 0.933 65 D HN 0.754 nan 8.370 nan 0.000 0.520 66 A N -0.154 122.674 122.820 0.013 0.000 2.605 66 A HA 0.645 4.965 4.320 0.000 0.000 0.294 66 A C -1.767 175.820 177.584 0.005 0.000 1.062 66 A CA -0.835 51.212 52.037 0.017 0.000 0.682 66 A CB 1.054 20.060 19.000 0.010 0.000 1.278 66 A HN 0.122 nan 8.150 nan 0.000 0.410 67 I N 1.422 121.999 120.570 0.012 0.000 2.534 67 I HA 0.376 4.546 4.170 0.000 0.000 0.288 67 I C -0.878 175.233 176.117 -0.009 0.000 1.077 67 I CA -0.986 60.322 61.300 0.012 0.000 1.051 67 I CB 2.271 40.310 38.000 0.065 0.000 1.234 67 I HN 0.346 nan 8.210 nan 0.000 0.425 68 V N 6.763 126.662 119.914 -0.025 0.000 2.334 68 V HA 0.220 4.340 4.120 0.000 0.000 0.267 68 V C -0.153 175.925 176.094 -0.026 0.000 1.040 68 V CA -0.460 61.818 62.300 -0.037 0.000 0.866 68 V CB 1.221 33.016 31.823 -0.047 0.000 1.019 68 V HN 0.376 nan 8.190 nan 0.000 0.468 69 L N 7.457 128.661 121.223 -0.031 0.000 2.259 69 L HA 0.545 4.885 4.340 0.000 0.000 0.288 69 L C -0.508 176.334 176.870 -0.047 0.000 1.051 69 L CA 0.236 55.055 54.840 -0.034 0.000 0.824 69 L CB 0.759 42.793 42.059 -0.042 0.000 1.206 69 L HN 0.454 nan 8.230 nan 0.000 0.429 70 L N 4.081 125.277 121.223 -0.044 0.000 2.322 70 L HA 0.760 5.100 4.340 0.000 0.000 0.279 70 L C 0.117 176.944 176.870 -0.070 0.000 1.036 70 L CA 0.026 54.836 54.840 -0.050 0.000 0.807 70 L CB 1.833 43.873 42.059 -0.031 0.000 1.226 70 L HN 0.620 nan 8.230 nan 0.000 0.433 71 S N 2.525 118.171 115.700 -0.091 0.000 2.533 71 S HA 0.685 5.155 4.470 0.000 0.000 0.271 71 S C -2.944 171.550 174.600 -0.177 0.000 1.143 71 S CA -1.117 56.998 58.200 -0.141 0.000 0.891 71 S CB 2.004 65.119 63.200 -0.141 0.000 1.105 71 S HN 0.310 nan 8.310 nan 0.000 0.468 72 P HA 0.197 nan 4.420 nan 0.000 0.274 72 P C -1.016 176.068 177.300 -0.360 0.000 1.237 72 P CA -0.201 62.700 63.100 -0.332 0.000 0.793 72 P CB 0.398 31.755 31.700 -0.572 0.000 0.977 73 E N 1.837 121.930 120.200 -0.179 0.000 2.044 73 E HA 0.162 4.513 4.350 0.000 0.000 0.282 73 E C -1.062 175.568 176.600 0.050 0.000 1.031 73 E CA -0.412 55.938 56.400 -0.084 0.000 0.824 73 E CB -0.089 29.602 29.700 -0.016 0.000 1.076 73 E HN 0.401 nan 8.360 nan 0.000 0.395 74 Y N 3.825 124.079 120.300 -0.077 0.000 2.353 74 Y HA 0.163 4.713 4.550 0.000 0.000 0.340 74 Y C 0.007 175.838 175.900 -0.115 0.000 0.972 74 Y CA -1.452 56.537 58.100 -0.185 0.000 1.157 74 Y CB 0.876 39.234 38.460 -0.170 0.000 1.157 74 Y HN 0.638 nan 8.280 nan 0.000 0.495 75 H N 1.304 120.468 119.070 0.157 0.000 2.677 75 H HA -0.185 4.371 4.556 0.000 0.000 0.321 75 H C 0.577 175.942 175.328 0.062 0.000 1.171 75 H CA 0.520 56.617 56.048 0.081 0.000 1.139 75 H CB -1.749 28.051 29.762 0.064 0.000 1.515 75 H HN 0.846 nan 8.280 nan 0.000 0.423 76 S N -2.383 113.398 115.700 0.135 0.000 3.641 76 S HA -0.118 4.352 4.470 0.000 0.000 0.346 76 S C 1.059 175.695 174.600 0.060 0.000 1.074 76 S CA 1.184 59.432 58.200 0.079 0.000 1.026 76 S CB -0.998 62.244 63.200 0.070 0.000 0.908 76 S HN 1.297 nan 8.310 nan 0.000 0.479 77 G N -0.020 108.816 108.800 0.060 0.000 2.608 77 G HA2 0.640 4.600 3.960 0.000 0.000 0.291 77 G HA3 0.640 4.600 3.960 0.000 0.000 0.291 77 G C -0.449 174.447 174.900 -0.008 0.000 1.425 77 G CA -0.504 44.614 45.100 0.029 0.000 0.787 77 G HN 0.555 nan 8.290 nan 0.000 0.484 78 M N 0.541 120.119 119.600 -0.037 0.000 2.207 78 M HA 0.529 5.009 4.480 0.000 0.000 0.311 78 M C 0.811 177.067 176.300 -0.073 0.000 1.127 78 M CA -0.199 55.049 55.300 -0.087 0.000 1.181 78 M CB 0.695 33.248 32.600 -0.079 0.000 1.409 78 M HN 0.760 nan 8.290 nan 0.000 0.461 79 S N 1.548 117.145 115.700 -0.172 0.000 2.568 79 S HA 0.224 4.695 4.470 0.000 0.000 0.282 79 S C 1.133 175.769 174.600 0.061 0.000 1.338 79 S CA -0.368 57.785 58.200 -0.079 0.000 1.045 79 S CB 0.680 63.748 63.200 -0.219 0.000 0.873 79 S HN 0.935 nan 8.310 nan 0.000 0.516 80 G N 1.668 110.564 108.800 0.160 0.000 2.432 80 G HA2 -0.022 3.938 3.960 0.000 0.000 0.219 80 G HA3 -0.022 3.938 3.960 0.000 0.000 0.219 80 G C 1.513 176.477 174.900 0.108 0.000 1.135 80 G CA 0.654 45.828 45.100 0.123 0.000 0.767 80 G HN 1.120 nan 8.290 nan 0.000 0.550 81 A N 0.364 123.258 122.820 0.124 0.000 1.902 81 A HA 0.069 4.390 4.320 0.000 0.000 0.217 81 A C 2.323 179.965 177.584 0.097 0.000 1.181 81 A CA 1.665 53.774 52.037 0.121 0.000 0.623 81 A CB -0.373 18.703 19.000 0.126 0.000 0.818 81 A HN 0.443 nan 8.150 nan 0.000 0.443 82 L N -0.488 120.764 121.223 0.049 0.000 2.072 82 L HA -0.024 4.316 4.340 0.000 0.000 0.205 82 L C 2.185 179.068 176.870 0.022 0.000 1.079 82 L CA 2.558 57.411 54.840 0.022 0.000 0.752 82 L CB -0.592 41.449 42.059 -0.030 0.000 0.906 82 L HN 0.283 nan 8.230 nan 0.000 0.436 83 K N 0.178 120.585 120.400 0.011 0.000 2.057 83 K HA -0.215 4.105 4.320 0.000 0.000 0.207 83 K C 2.055 178.652 176.600 -0.004 0.000 1.049 83 K CA 1.751 58.031 56.287 -0.012 0.000 0.931 83 K CB -0.641 31.852 32.500 -0.012 0.000 0.714 83 K HN 0.458 nan 8.250 nan 0.000 0.440 84 N N -0.020 118.710 118.700 0.051 0.000 2.104 84 N HA -0.127 4.613 4.740 0.000 0.000 0.190 84 N C 1.441 177.060 175.510 0.182 0.000 1.024 84 N CA 1.732 54.834 53.050 0.085 0.000 0.853 84 N CB -0.367 38.219 38.487 0.166 0.000 1.008 84 N HN 0.272 nan 8.380 nan 0.000 0.424 85 A N 0.389 123.351 122.820 0.238 0.000 1.902 85 A HA -0.034 4.286 4.320 0.000 0.000 0.217 85 A C 2.273 180.019 177.584 0.270 0.000 1.181 85 A CA 1.035 53.275 52.037 0.338 0.000 0.623 85 A CB -0.775 18.340 19.000 0.191 0.000 0.818 85 A HN 0.374 nan 8.150 nan 0.000 0.443 86 L N -0.488 120.799 121.223 0.106 0.000 2.201 86 L HA -0.152 4.188 4.340 0.000 0.000 0.212 86 L C 1.592 178.431 176.870 -0.052 0.000 1.105 86 L CA 1.028 55.894 54.840 0.044 0.000 0.775 86 L CB -0.595 41.425 42.059 -0.064 0.000 0.913 86 L HN 0.257 nan 8.230 nan 0.000 0.440 87 D N -0.145 120.133 120.400 -0.202 0.000 2.310 87 D HA -0.138 4.502 4.640 0.000 0.000 0.212 87 D C 1.907 177.729 176.300 -0.795 0.000 0.965 87 D CA 1.191 54.842 54.000 -0.583 0.000 0.879 87 D CB -0.062 40.257 40.800 -0.802 0.000 0.921 87 D HN 0.275 nan 8.370 nan 0.000 0.510 88 F N 0.084 119.888 119.950 -0.243 0.000 2.558 88 F HA 0.104 4.631 4.527 0.000 0.000 0.298 88 F C 1.310 177.112 175.800 0.002 0.000 1.119 88 F CA 0.233 58.209 58.000 -0.041 0.000 1.451 88 F CB 0.192 39.260 39.000 0.113 0.000 1.091 88 F HN -0.157 nan 8.300 nan 0.000 0.563 89 L N -1.483 119.834 121.223 0.157 0.000 2.421 89 L HA 0.614 4.955 4.340 0.000 0.000 0.267 89 L C 0.295 177.243 176.870 0.130 0.000 1.036 89 L CA -0.704 54.245 54.840 0.183 0.000 0.829 89 L CB 1.415 43.672 42.059 0.329 0.000 1.437 89 L HN -0.078 nan 8.230 nan 0.000 0.488 90 S N -2.367 113.445 115.700 0.188 0.000 2.724 90 S HA 0.135 4.605 4.470 0.000 0.000 0.278 90 S C 0.370 175.095 174.600 0.209 0.000 1.190 90 S CA 0.008 58.293 58.200 0.141 0.000 0.860 90 S CB 0.829 64.069 63.200 0.067 0.000 1.206 90 S HN 0.633 nan 8.310 nan 0.000 0.507 91 S N -0.150 115.623 115.700 0.122 0.000 2.469 91 S HA -0.127 4.343 4.470 0.000 0.000 0.238 91 S C 1.460 176.085 174.600 0.041 0.000 0.998 91 S CA 1.580 59.842 58.200 0.104 0.000 0.957 91 S CB -0.793 62.416 63.200 0.014 0.000 0.764 91 S HN 0.797 nan 8.310 nan 0.000 0.514 92 E N 1.470 121.684 120.200 0.024 0.000 2.171 92 E HA -0.209 4.141 4.350 0.000 0.000 0.197 92 E C 1.838 178.413 176.600 -0.041 0.000 0.997 92 E CA 1.648 58.041 56.400 -0.012 0.000 0.810 92 E CB -0.227 29.473 29.700 -0.000 0.000 0.738 92 E HN 0.692 nan 8.360 nan 0.000 0.467 93 Q N -1.988 117.771 119.800 -0.068 0.000 2.392 93 Q HA 0.229 4.569 4.340 0.000 0.000 0.219 93 Q C 0.808 176.587 176.000 -0.368 0.000 0.895 93 Q CA 0.411 56.060 55.803 -0.256 0.000 0.929 93 Q CB 0.328 28.816 28.738 -0.416 0.000 1.077 93 Q HN 0.291 nan 8.270 nan 0.000 0.532 94 F N 0.187 120.134 119.950 -0.006 0.000 2.706 94 F HA 0.253 4.780 4.527 0.000 0.000 0.308 94 F C 0.553 176.362 175.800 0.015 0.000 1.095 94 F CA -0.551 57.452 58.000 0.004 0.000 1.244 94 F CB 0.680 39.680 39.000 -0.000 0.000 1.063 94 F HN -0.230 nan 8.300 nan 0.000 0.582 95 K N 0.913 121.384 120.400 0.118 0.000 2.466 95 K HA -0.140 4.180 4.320 0.000 0.000 0.278 95 K C -0.329 176.319 176.600 0.080 0.000 1.048 95 K CA 0.385 56.666 56.287 -0.010 0.000 1.088 95 K CB -0.148 32.220 32.500 -0.219 0.000 0.884 95 K HN 0.204 nan 8.250 nan 0.000 0.478 96 Y N -0.216 120.226 120.300 0.236 0.000 4.753 96 Y HA -0.295 4.256 4.550 0.000 0.000 0.232 96 Y C 0.061 176.034 175.900 0.122 0.000 1.029 96 Y CA 1.082 59.283 58.100 0.169 0.000 1.996 96 Y CB -2.016 36.527 38.460 0.138 0.000 1.602 96 Y HN 0.599 nan 8.280 nan 0.000 0.621 97 K N 2.680 123.228 120.400 0.247 0.000 2.383 97 K HA 0.280 4.600 4.320 0.000 0.000 0.286 97 K C -2.646 174.046 176.600 0.153 0.000 1.051 97 K CA -1.603 54.792 56.287 0.180 0.000 0.974 97 K CB 0.597 33.203 32.500 0.178 0.000 0.968 97 K HN -0.109 nan 8.250 nan 0.000 0.475 98 P HA 0.011 nan 4.420 nan 0.000 0.267 98 P C -1.222 176.096 177.300 0.030 0.000 1.209 98 P CA -0.226 62.915 63.100 0.069 0.000 0.763 98 P CB 0.828 32.582 31.700 0.090 0.000 0.816 99 V N 3.312 123.212 119.914 -0.023 0.000 2.577 99 V HA 0.669 4.789 4.120 0.000 0.000 0.303 99 V C -0.053 175.984 176.094 -0.094 0.000 1.042 99 V CA -0.874 61.408 62.300 -0.031 0.000 0.872 99 V CB 1.962 33.779 31.823 -0.010 0.000 0.998 99 V HN 0.560 nan 8.190 nan 0.000 0.423 100 A N 5.813 128.583 122.820 -0.084 0.000 2.304 100 A HA 0.890 5.211 4.320 0.000 0.000 0.323 100 A C -0.778 176.756 177.584 -0.082 0.000 1.195 100 A CA -0.509 51.467 52.037 -0.102 0.000 0.826 100 A CB 0.720 19.662 19.000 -0.097 0.000 1.184 100 A HN 0.806 nan 8.150 nan 0.000 0.496 101 L N 2.520 123.690 121.223 -0.088 0.000 2.309 101 L HA 0.658 4.998 4.340 0.000 0.000 0.282 101 L C -0.506 176.323 176.870 -0.068 0.000 1.036 101 L CA -0.467 54.326 54.840 -0.078 0.000 0.806 101 L CB 1.432 43.441 42.059 -0.084 0.000 1.220 101 L HN 0.710 nan 8.230 nan 0.000 0.429 102 L N 2.910 124.096 121.223 -0.062 0.000 2.470 102 L HA 0.793 5.133 4.340 0.000 0.000 0.268 102 L C -1.074 175.761 176.870 -0.057 0.000 0.964 102 L CA -0.219 54.588 54.840 -0.055 0.000 0.839 102 L CB 1.852 43.886 42.059 -0.042 0.000 1.276 102 L HN 0.735 nan 8.230 nan 0.000 0.403 103 A N 4.539 127.325 122.820 -0.056 0.000 2.355 103 A HA 0.799 5.120 4.320 0.000 0.000 0.317 103 A C -1.317 176.242 177.584 -0.043 0.000 1.094 103 A CA -0.509 51.493 52.037 -0.058 0.000 0.764 103 A CB 1.897 20.863 19.000 -0.057 0.000 1.230 103 A HN 0.407 nan 8.150 nan 0.000 0.448 104 V N 1.788 121.675 119.914 -0.045 0.000 2.370 104 V HA 0.691 4.811 4.120 0.000 0.000 0.283 104 V C 0.472 176.560 176.094 -0.010 0.000 1.023 104 V CA -0.029 62.261 62.300 -0.017 0.000 0.857 104 V CB 0.896 32.712 31.823 -0.012 0.000 0.985 104 V HN 1.223 nan 8.190 nan 0.000 0.443 105 A N 3.360 126.191 122.820 0.017 0.000 2.384 105 A HA 0.856 5.176 4.320 0.000 0.000 0.312 105 A C 0.917 178.525 177.584 0.038 0.000 1.113 105 A CA 0.071 52.124 52.037 0.026 0.000 0.779 105 A CB 1.873 20.887 19.000 0.023 0.000 1.307 105 A HN 0.873 nan 8.150 nan 0.000 0.436 106 G N 0.125 108.949 108.800 0.040 0.000 2.724 106 G HA2 0.415 4.375 3.960 0.000 0.000 0.205 106 G HA3 0.415 4.375 3.960 0.000 0.000 0.205 106 G C 0.742 175.657 174.900 0.026 0.000 1.112 106 G CA 0.747 45.868 45.100 0.034 0.000 0.793 106 G HN 1.176 nan 8.290 nan 0.000 0.526 107 G N -0.403 108.414 108.800 0.028 0.000 2.537 107 G HA2 0.414 4.375 3.960 0.000 0.000 0.273 107 G HA3 0.414 4.375 3.960 0.000 0.000 0.273 107 G C 1.215 176.128 174.900 0.021 0.000 1.189 107 G CA 0.256 45.370 45.100 0.024 0.000 0.881 107 G HN 0.253 nan 8.290 nan 0.000 0.535 108 G N -0.369 108.441 108.800 0.017 0.000 2.446 108 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 108 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 108 G C 0.957 175.868 174.900 0.018 0.000 1.168 108 G CA 1.112 46.221 45.100 0.015 0.000 0.771 108 G HN 0.530 nan 8.290 nan 0.000 0.551 109 D N 0.588 120.999 120.400 0.018 0.000 2.363 109 D HA 0.170 4.810 4.640 0.000 0.000 0.214 109 D C 1.381 177.692 176.300 0.019 0.000 1.093 109 D CA 0.054 54.064 54.000 0.017 0.000 0.837 109 D CB 0.390 41.199 40.800 0.015 0.000 0.948 109 D HN 0.239 nan 8.370 nan 0.000 0.507 110 G N -0.625 108.188 108.800 0.022 0.000 2.527 110 G HA2 0.426 4.386 3.960 0.000 0.000 0.248 110 G HA3 0.426 4.386 3.960 0.000 0.000 0.248 110 G C 0.967 175.876 174.900 0.016 0.000 1.231 110 G CA 0.331 45.445 45.100 0.022 0.000 0.838 110 G HN 0.237 nan 8.290 nan 0.000 0.570 111 G N 0.452 109.256 108.800 0.007 0.000 3.435 111 G HA2 -0.233 3.727 3.960 0.000 0.000 0.197 111 G HA3 -0.233 3.727 3.960 0.000 0.000 0.197 111 G C 1.293 176.184 174.900 -0.014 0.000 1.497 111 G CA 0.336 45.433 45.100 -0.005 0.000 1.043 111 G HN 0.499 nan 8.290 nan 0.000 0.466 112 I N 2.457 123.021 120.570 -0.010 0.000 2.226 112 I HA -0.105 4.065 4.170 0.000 0.000 0.245 112 I C 2.473 178.579 176.117 -0.018 0.000 1.100 112 I CA 1.823 63.113 61.300 -0.016 0.000 1.374 112 I CB -1.230 36.763 38.000 -0.011 0.000 1.057 112 I HN 0.280 nan 8.210 nan 0.000 0.413 113 N N 1.235 119.929 118.700 -0.009 0.000 2.104 113 N HA -0.133 4.607 4.740 0.000 0.000 0.190 113 N C 1.925 177.424 175.510 -0.017 0.000 1.024 113 N CA 1.693 54.739 53.050 -0.008 0.000 0.853 113 N CB -0.213 38.279 38.487 0.007 0.000 1.008 113 N HN 0.371 nan 8.380 nan 0.000 0.424 114 A N 1.299 124.106 122.820 -0.022 0.000 1.902 114 A HA -0.057 4.263 4.320 0.000 0.000 0.217 114 A C 2.439 179.992 177.584 -0.052 0.000 1.181 114 A CA 0.889 52.902 52.037 -0.041 0.000 0.623 114 A CB -0.704 18.263 19.000 -0.056 0.000 0.818 114 A HN 0.205 nan 8.150 nan 0.000 0.443 115 L N -0.338 120.856 121.223 -0.049 0.000 2.017 115 L HA -0.219 4.121 4.340 0.000 0.000 0.208 115 L C 2.379 179.214 176.870 -0.058 0.000 1.073 115 L CA 1.405 56.211 54.840 -0.056 0.000 0.745 115 L CB -0.733 41.295 42.059 -0.051 0.000 0.894 115 L HN 0.360 nan 8.230 nan 0.000 0.432 116 N N 0.148 118.820 118.700 -0.048 0.000 2.104 116 N HA -0.234 4.506 4.740 0.000 0.000 0.190 116 N C 1.562 177.040 175.510 -0.053 0.000 1.024 116 N CA 1.500 54.522 53.050 -0.048 0.000 0.853 116 N CB -0.715 37.751 38.487 -0.035 0.000 1.008 116 N HN 0.402 nan 8.380 nan 0.000 0.424 117 N N 0.397 119.068 118.700 -0.048 0.000 2.069 117 N HA -0.136 4.605 4.740 0.000 0.000 0.191 117 N C 1.580 177.046 175.510 -0.073 0.000 1.031 117 N CA 1.130 54.149 53.050 -0.052 0.000 0.852 117 N CB 0.017 38.480 38.487 -0.039 0.000 1.018 117 N HN 0.186 nan 8.380 nan 0.000 0.423 118 M N 0.090 119.641 119.600 -0.080 0.000 2.200 118 M HA -0.077 4.403 4.480 0.000 0.000 0.265 118 M C 2.428 178.658 176.300 -0.116 0.000 1.066 118 M CA 1.007 56.245 55.300 -0.103 0.000 1.127 118 M CB -0.185 32.356 32.600 -0.099 0.000 1.379 118 M HN 0.124 nan 8.290 nan 0.000 0.420 119 R N 0.112 120.552 120.500 -0.099 0.000 2.075 119 R HA -0.111 4.229 4.340 0.000 0.000 0.232 119 R C 1.867 178.104 176.300 -0.105 0.000 1.126 119 R CA 1.847 57.886 56.100 -0.103 0.000 0.963 119 R CB -0.226 30.021 30.300 -0.087 0.000 0.858 119 R HN 0.263 nan 8.270 nan 0.000 0.435 120 T N 0.151 114.650 114.554 -0.092 0.000 2.821 120 T HA -0.072 4.278 4.350 0.000 0.000 0.267 120 T C 1.767 176.405 174.700 -0.104 0.000 1.046 120 T CA 1.319 63.367 62.100 -0.087 0.000 1.139 120 T CB -0.025 68.802 68.868 -0.068 0.000 0.871 120 T HN 0.033 nan 8.240 nan 0.000 0.454 121 V N 1.489 121.332 119.914 -0.119 0.000 2.323 121 V HA -0.096 4.025 4.120 0.000 0.000 0.244 121 V C 2.591 178.565 176.094 -0.200 0.000 1.041 121 V CA 1.173 63.386 62.300 -0.146 0.000 1.025 121 V CB -0.485 31.248 31.823 -0.150 0.000 0.656 121 V HN 0.404 nan 8.190 nan 0.000 0.451 122 M N -0.492 118.974 119.600 -0.224 0.000 2.117 122 M HA -0.145 4.335 4.480 0.000 0.000 0.262 122 M C 2.299 178.483 176.300 -0.194 0.000 1.065 122 M CA 1.592 56.726 55.300 -0.277 0.000 1.114 122 M CB -1.300 31.161 32.600 -0.232 0.000 1.361 122 M HN 0.235 nan 8.290 nan 0.000 0.408 123 R N 0.143 120.550 120.500 -0.154 0.000 2.120 123 R HA -0.105 4.235 4.340 0.000 0.000 0.234 123 R C 2.062 178.281 176.300 -0.135 0.000 1.123 123 R CA 1.584 57.595 56.100 -0.148 0.000 0.975 123 R CB -0.571 29.650 30.300 -0.131 0.000 0.866 123 R HN 0.470 nan 8.270 nan 0.000 0.446 124 G N -0.022 108.708 108.800 -0.115 0.000 2.422 124 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 124 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 124 G C 1.135 176.011 174.900 -0.040 0.000 1.140 124 G CA 0.904 45.957 45.100 -0.078 0.000 0.775 124 G HN 0.334 nan 8.290 nan 0.000 0.545 125 V N -4.449 115.423 119.914 -0.070 0.000 3.421 125 V HA 0.427 4.547 4.120 0.000 0.000 0.316 125 V C 0.930 177.102 176.094 0.130 0.000 1.347 125 V CA -0.693 61.612 62.300 0.008 0.000 1.183 125 V CB -1.378 30.399 31.823 -0.077 0.000 1.092 125 V HN 0.355 nan 8.190 nan 0.000 0.433 126 Y N -0.202 120.049 120.300 -0.080 0.000 4.490 126 Y HA -0.258 4.292 4.550 0.000 0.000 0.233 126 Y C 1.149 177.008 175.900 -0.070 0.000 1.101 126 Y CA 0.145 58.183 58.100 -0.102 0.000 2.010 126 Y CB -1.371 36.985 38.460 -0.174 0.000 1.622 126 Y HN 0.727 nan 8.280 nan 0.000 0.675 127 A N 0.857 123.707 122.820 0.049 0.000 2.366 127 A HA 0.454 4.774 4.320 0.000 0.000 0.249 127 A C 0.502 178.112 177.584 0.043 0.000 1.084 127 A CA 0.193 52.282 52.037 0.087 0.000 0.794 127 A CB 0.247 19.268 19.000 0.036 0.000 1.034 127 A HN 0.452 nan 8.150 nan 0.000 0.491 128 N N 1.296 120.053 118.700 0.094 0.000 2.949 128 N HA 0.305 5.045 4.740 0.000 0.000 0.243 128 N C -1.023 174.461 175.510 -0.043 0.000 1.113 128 N CA -0.240 52.847 53.050 0.061 0.000 0.980 128 N CB 0.144 38.723 38.487 0.153 0.000 1.256 128 N HN 0.257 nan 8.380 nan 0.000 0.508 129 V N 5.140 124.999 119.914 -0.090 0.000 2.470 129 V HA 0.141 4.261 4.120 0.000 0.000 0.276 129 V C 1.316 177.264 176.094 -0.244 0.000 1.040 129 V CA -0.744 61.468 62.300 -0.147 0.000 1.008 129 V CB -0.310 31.437 31.823 -0.127 0.000 0.990 129 V HN 0.505 nan 8.190 nan 0.000 0.477 130 I N 4.135 124.481 120.570 -0.372 0.000 2.938 130 I HA 0.243 4.414 4.170 0.000 0.000 0.285 130 I C -1.429 174.483 176.117 -0.342 0.000 1.182 130 I CA -1.285 59.642 61.300 -0.622 0.000 1.388 130 I CB 0.197 37.725 38.000 -0.786 0.000 1.390 130 I HN 0.341 nan 8.210 nan 0.000 0.600 131 P HA -0.153 nan 4.420 nan 0.000 0.214 131 P C 0.006 177.245 177.300 -0.102 0.000 1.163 131 P CA 1.321 64.347 63.100 -0.124 0.000 0.883 131 P CB 0.036 31.712 31.700 -0.041 0.000 0.788 132 K N 1.154 121.496 120.400 -0.097 0.000 2.447 132 K HA 0.004 4.324 4.320 0.000 0.000 0.281 132 K C 0.373 176.924 176.600 -0.082 0.000 1.031 132 K CA 0.249 56.496 56.287 -0.066 0.000 1.019 132 K CB 0.005 32.480 32.500 -0.041 0.000 0.918 132 K HN 0.198 nan 8.250 nan 0.000 0.476 133 Q N 3.035 122.795 119.800 -0.066 0.000 2.484 133 Q HA 0.610 4.950 4.340 0.000 0.000 0.285 133 Q C -1.616 174.349 176.000 -0.060 0.000 1.097 133 Q CA -1.257 54.505 55.803 -0.067 0.000 0.802 133 Q CB 1.564 30.261 28.738 -0.067 0.000 1.444 133 Q HN 0.337 nan 8.270 nan 0.000 0.429 134 L N 0.983 122.168 121.223 -0.063 0.000 2.436 134 L HA 0.538 4.879 4.340 0.000 0.000 0.268 134 L C -1.592 175.235 176.870 -0.073 0.000 0.974 134 L CA -0.650 54.147 54.840 -0.072 0.000 0.826 134 L CB 2.548 44.562 42.059 -0.074 0.000 1.291 134 L HN 0.667 nan 8.230 nan 0.000 0.406 135 V N 5.616 125.481 119.914 -0.081 0.000 2.384 135 V HA 0.487 4.607 4.120 0.000 0.000 0.287 135 V C -0.186 175.851 176.094 -0.095 0.000 1.020 135 V CA -0.583 61.680 62.300 -0.061 0.000 0.850 135 V CB 1.563 33.370 31.823 -0.027 0.000 0.987 135 V HN 0.513 nan 8.190 nan 0.000 0.436 136 L N 5.672 126.866 121.223 -0.048 0.000 2.307 136 L HA 0.620 4.960 4.340 0.000 0.000 0.284 136 L C 0.117 177.090 176.870 0.172 0.000 1.023 136 L CA -0.734 54.111 54.840 0.008 0.000 0.810 136 L CB 1.545 43.601 42.059 -0.004 0.000 1.231 136 L HN 0.502 nan 8.230 nan 0.000 0.423 137 K N 2.948 123.620 120.400 0.453 0.000 2.210 137 K HA 0.402 4.722 4.320 0.000 0.000 0.236 137 K C -1.745 174.904 176.600 0.083 0.000 1.016 137 K CA -1.962 54.439 56.287 0.190 0.000 0.913 137 K CB 1.010 33.568 32.500 0.097 0.000 1.141 137 K HN 0.103 nan 8.250 nan 0.000 0.462 138 P HA -0.138 nan 4.420 nan 0.000 0.219 138 P C 1.360 178.622 177.300 -0.062 0.000 1.146 138 P CA 0.679 63.772 63.100 -0.012 0.000 0.808 138 P CB 0.270 31.961 31.700 -0.015 0.000 0.779 139 V N -0.974 118.844 119.914 -0.160 0.000 2.970 139 V HA -0.191 3.929 4.120 0.000 0.000 0.260 139 V C 1.417 177.346 176.094 -0.276 0.000 1.100 139 V CA 1.839 63.994 62.300 -0.242 0.000 1.122 139 V CB -1.159 30.468 31.823 -0.327 0.000 0.721 139 V HN 0.230 nan 8.190 nan 0.000 0.483 140 H N -0.820 118.234 119.070 -0.027 0.000 2.539 140 H HA 0.340 4.896 4.556 0.000 0.000 0.269 140 H C 0.054 175.349 175.328 -0.055 0.000 0.980 140 H CA -0.159 55.864 56.048 -0.040 0.000 1.152 140 H CB 0.369 30.110 29.762 -0.035 0.000 1.407 140 H HN 0.255 nan 8.280 nan 0.000 0.564 141 I N 1.134 121.724 120.570 0.034 0.000 2.433 141 I HA 0.099 4.269 4.170 0.000 0.000 0.292 141 I C -0.372 175.736 176.117 -0.014 0.000 1.001 141 I CA -0.778 60.525 61.300 0.006 0.000 1.119 141 I CB 1.755 39.766 38.000 0.019 0.000 1.289 141 I HN 0.085 nan 8.210 nan 0.000 0.438 142 D N 6.287 126.672 120.400 -0.025 0.000 2.485 142 D HA 0.222 4.862 4.640 0.000 0.000 0.221 142 D C 0.934 177.230 176.300 -0.007 0.000 1.112 142 D CA -0.312 53.675 54.000 -0.021 0.000 0.911 142 D CB 1.268 42.050 40.800 -0.031 0.000 1.019 142 D HN 0.234 nan 8.370 nan 0.000 0.516 143 V N 3.683 123.597 119.914 0.000 0.000 2.307 143 V HA -0.226 3.894 4.120 0.000 0.000 0.245 143 V C 1.963 178.064 176.094 0.012 0.000 1.045 143 V CA 1.585 63.893 62.300 0.012 0.000 1.024 143 V CB -0.347 31.483 31.823 0.012 0.000 0.651 143 V HN 0.439 nan 8.190 nan 0.000 0.449 144 E N 0.653 120.855 120.200 0.003 0.000 2.204 144 E HA -0.138 4.212 4.350 0.000 0.000 0.195 144 E C 1.594 178.198 176.600 0.007 0.000 0.990 144 E CA 1.092 57.493 56.400 0.003 0.000 0.821 144 E CB -0.223 29.476 29.700 -0.002 0.000 0.750 144 E HN 0.548 nan 8.360 nan 0.000 0.477 145 N N -0.475 118.228 118.700 0.006 0.000 2.203 145 N HA 0.222 4.962 4.740 0.000 0.000 0.207 145 N C -0.406 175.114 175.510 0.016 0.000 1.130 145 N CA 0.652 53.707 53.050 0.009 0.000 0.861 145 N CB 1.079 39.568 38.487 0.002 0.000 1.005 145 N HN 0.079 nan 8.380 nan 0.000 0.507 146 A N 0.374 123.206 122.820 0.021 0.000 2.560 146 A HA -0.181 4.139 4.320 0.000 0.000 0.299 146 A C 0.495 178.098 177.584 0.031 0.000 1.484 146 A CA 1.597 53.654 52.037 0.033 0.000 0.749 146 A CB -2.007 17.020 19.000 0.044 0.000 1.072 146 A HN 0.332 nan 8.150 nan 0.000 0.426 147 T N -2.220 112.337 114.554 0.006 0.000 2.711 147 T HA 0.614 4.964 4.350 0.000 0.000 0.302 147 T C -0.023 174.619 174.700 -0.098 0.000 1.373 147 T CA 0.248 62.334 62.100 -0.025 0.000 1.000 147 T CB 1.221 70.076 68.868 -0.021 0.000 1.483 147 T HN 1.776 nan 8.240 nan 0.000 0.499 148 V N 1.190 120.950 119.914 -0.255 0.000 2.785 148 V HA 0.917 5.037 4.120 0.000 0.000 0.300 148 V C 0.699 176.666 176.094 -0.212 0.000 1.062 148 V CA -0.467 61.669 62.300 -0.272 0.000 1.029 148 V CB 0.330 31.863 31.823 -0.485 0.000 1.024 148 V HN 1.149 nan 8.190 nan 0.000 0.477 149 A N 2.345 125.099 122.820 -0.109 0.000 2.346 149 A HA 0.359 4.679 4.320 0.000 0.000 0.252 149 A C 1.163 178.704 177.584 -0.071 0.000 1.089 149 A CA -0.178 51.819 52.037 -0.066 0.000 0.797 149 A CB 0.040 19.025 19.000 -0.025 0.000 1.047 149 A HN 0.975 nan 8.150 nan 0.000 0.494 150 E N 0.985 121.160 120.200 -0.042 0.000 2.153 150 E HA -0.195 4.156 4.350 0.000 0.000 0.194 150 E C 1.448 178.049 176.600 0.001 0.000 0.988 150 E CA 1.532 57.918 56.400 -0.024 0.000 0.811 150 E CB -0.317 29.378 29.700 -0.010 0.000 0.746 150 E HN 0.851 nan 8.360 nan 0.000 0.466 151 N N 0.723 119.436 118.700 0.022 0.000 2.453 151 N HA -0.141 4.599 4.740 0.000 0.000 0.183 151 N C 1.469 177.028 175.510 0.081 0.000 1.041 151 N CA 0.666 53.751 53.050 0.058 0.000 0.900 151 N CB -0.167 38.365 38.487 0.075 0.000 0.961 151 N HN 0.151 nan 8.380 nan 0.000 0.443 152 I N -0.652 119.952 120.570 0.056 0.000 4.181 152 I HA 0.179 4.350 4.170 0.000 0.000 0.331 152 I C 1.466 177.576 176.117 -0.012 0.000 1.312 152 I CA -0.004 61.297 61.300 0.001 0.000 1.146 152 I CB 0.121 38.100 38.000 -0.036 0.000 1.074 152 I HN -0.082 nan 8.210 nan 0.000 0.402 153 K N 0.323 120.719 120.400 -0.006 0.000 2.103 153 K HA -0.251 4.069 4.320 0.000 0.000 0.207 153 K C 1.853 178.511 176.600 0.097 0.000 1.048 153 K CA 1.744 58.062 56.287 0.051 0.000 0.930 153 K CB -0.043 32.488 32.500 0.052 0.000 0.716 153 K HN 0.224 nan 8.250 nan 0.000 0.444 154 E N 0.858 121.095 120.200 0.060 0.000 2.047 154 E HA -0.114 4.236 4.350 0.000 0.000 0.191 154 E C 1.837 178.469 176.600 0.054 0.000 0.987 154 E CA 1.610 58.045 56.400 0.060 0.000 0.799 154 E CB -0.011 29.713 29.700 0.041 0.000 0.752 154 E HN 0.093 nan 8.360 nan 0.000 0.449 155 S N -0.010 115.706 115.700 0.027 0.000 2.382 155 S HA -0.121 4.349 4.470 0.000 0.000 0.228 155 S C 1.967 176.581 174.600 0.023 0.000 1.027 155 S CA 1.217 59.420 58.200 0.005 0.000 0.991 155 S CB -0.302 62.872 63.200 -0.043 0.000 0.823 155 S HN 0.294 nan 8.310 nan 0.000 0.469 156 I N 1.304 121.909 120.570 0.059 0.000 2.252 156 I HA -0.190 3.980 4.170 0.000 0.000 0.245 156 I C 2.564 178.757 176.117 0.126 0.000 1.102 156 I CA 1.117 62.480 61.300 0.105 0.000 1.385 156 I CB -0.292 37.835 38.000 0.211 0.000 1.064 156 I HN 0.257 nan 8.210 nan 0.000 0.414 157 K N 1.396 121.897 120.400 0.169 0.000 2.009 157 K HA -0.229 4.091 4.320 0.000 0.000 0.210 157 K C 1.952 178.603 176.600 0.086 0.000 1.049 157 K CA 1.823 58.226 56.287 0.194 0.000 0.929 157 K CB -0.036 32.573 32.500 0.182 0.000 0.714 157 K HN 0.327 nan 8.250 nan 0.000 0.440 158 E N 0.636 120.872 120.200 0.060 0.000 2.085 158 E HA -0.230 4.120 4.350 0.000 0.000 0.194 158 E C 2.043 178.649 176.600 0.010 0.000 0.994 158 E CA 1.197 57.617 56.400 0.035 0.000 0.801 158 E CB -0.171 29.546 29.700 0.029 0.000 0.743 158 E HN 0.201 nan 8.360 nan 0.000 0.453 159 L N 0.747 121.968 121.223 -0.005 0.000 2.017 159 L HA -0.168 4.172 4.340 0.000 0.000 0.208 159 L C 2.229 179.058 176.870 -0.069 0.000 1.073 159 L CA 1.478 56.297 54.840 -0.034 0.000 0.745 159 L CB -0.288 41.748 42.059 -0.038 0.000 0.894 159 L HN -0.044 nan 8.230 nan 0.000 0.432 160 V N -0.433 119.408 119.914 -0.121 0.000 2.427 160 V HA -0.222 3.899 4.120 0.000 0.000 0.248 160 V C 2.471 178.460 176.094 -0.175 0.000 1.051 160 V CA 1.802 63.949 62.300 -0.256 0.000 1.048 160 V CB -0.617 30.815 31.823 -0.651 0.000 0.666 160 V HN 0.493 nan 8.190 nan 0.000 0.456 161 E N -0.036 120.113 120.200 -0.084 0.000 2.072 161 E HA -0.261 4.089 4.350 0.000 0.000 0.191 161 E C 2.242 178.859 176.600 0.028 0.000 0.985 161 E CA 1.338 57.729 56.400 -0.015 0.000 0.801 161 E CB -0.051 29.665 29.700 0.026 0.000 0.750 161 E HN 0.720 nan 8.360 nan 0.000 0.452 162 E N 0.869 121.099 120.200 0.050 0.000 2.072 162 E HA -0.210 4.141 4.350 0.000 0.000 0.191 162 E C 2.161 178.890 176.600 0.214 0.000 0.985 162 E CA 0.593 57.080 56.400 0.145 0.000 0.801 162 E CB 0.011 29.787 29.700 0.127 0.000 0.750 162 E HN 0.095 nan 8.360 nan 0.000 0.452 163 L N 0.809 122.070 121.223 0.064 0.000 2.012 163 L HA -0.162 4.178 4.340 0.000 0.000 0.210 163 L C 2.284 179.206 176.870 0.087 0.000 1.073 163 L CA 2.084 56.947 54.840 0.039 0.000 0.748 163 L CB -0.692 41.335 42.059 -0.052 0.000 0.891 163 L HN 0.040 nan 8.230 nan 0.000 0.431 164 S N -0.698 115.020 115.700 0.031 0.000 2.383 164 S HA -0.245 4.225 4.470 0.000 0.000 0.229 164 S C 1.939 176.573 174.600 0.057 0.000 1.030 164 S CA 1.766 59.982 58.200 0.026 0.000 1.002 164 S CB -0.448 62.748 63.200 -0.007 0.000 0.829 164 S HN 0.567 nan 8.310 nan 0.000 0.467 165 M N 0.134 119.781 119.600 0.079 0.000 2.086 165 M HA -0.109 4.371 4.480 0.000 0.000 0.261 165 M C 1.469 177.767 176.300 -0.003 0.000 1.067 165 M CA 1.712 57.027 55.300 0.026 0.000 1.116 165 M CB -0.234 32.371 32.600 0.008 0.000 1.348 165 M HN 0.276 nan 8.290 nan 0.000 0.407 166 F N 0.324 120.264 119.950 -0.016 0.000 2.293 166 F HA -0.066 4.461 4.527 0.000 0.000 0.300 166 F C 2.539 178.335 175.800 -0.007 0.000 1.086 166 F CA 1.331 59.325 58.000 -0.011 0.000 1.375 166 F CB -0.727 38.269 39.000 -0.007 0.000 1.045 166 F HN 0.242 nan 8.300 nan 0.000 0.516 167 A N -0.463 122.454 122.820 0.162 0.000 2.014 167 A HA -0.057 4.263 4.320 0.000 0.000 0.218 167 A C 1.379 178.990 177.584 0.045 0.000 1.163 167 A CA 0.718 52.810 52.037 0.091 0.000 0.652 167 A CB -0.370 18.668 19.000 0.063 0.000 0.808 167 A HN 0.222 nan 8.150 nan 0.000 0.449 168 K N 0.000 120.413 120.400 0.022 0.000 2.780 168 K HA 0.000 4.320 4.320 0.000 0.000 0.191 168 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 168 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543