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 3gfq_1_A DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGLGGI NALNNMRTVM RGVYANVIPK QLVLDPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAKAG 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 0.000 176.294 176.300 -0.010 0.000 1.140 3 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 3 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 4 L N 5.386 126.595 121.223 -0.023 0.000 2.322 4 L HA 0.847 5.246 4.340 0.099 0.000 0.281 4 L C -1.667 175.183 176.870 -0.034 0.000 1.014 4 L CA -0.339 54.481 54.840 -0.032 0.000 0.815 4 L CB 1.978 44.008 42.059 -0.048 0.000 1.247 4 L HN 0.569 nan 8.230 nan 0.000 0.421 5 V N 6.071 125.965 119.914 -0.035 0.000 2.612 5 V HA 0.551 4.730 4.120 0.099 0.000 0.301 5 V C -0.027 176.043 176.094 -0.040 0.000 1.046 5 V CA -0.469 61.812 62.300 -0.033 0.000 0.946 5 V CB 1.797 33.605 31.823 -0.024 0.000 1.003 5 V HN 0.643 nan 8.190 nan 0.000 0.459 6 I N 3.019 123.568 120.570 -0.035 0.000 2.512 6 I HA 0.333 4.562 4.170 0.099 0.000 0.287 6 I C -0.657 175.440 176.117 -0.033 0.000 1.069 6 I CA -0.587 60.688 61.300 -0.042 0.000 1.056 6 I CB 2.042 40.023 38.000 -0.033 0.000 1.229 6 I HN 0.610 nan 8.210 nan 0.000 0.429 7 N N 3.943 122.625 118.700 -0.029 0.000 2.444 7 N HA 0.287 5.086 4.740 0.099 0.000 0.271 7 N C 0.874 176.367 175.510 -0.028 0.000 1.069 7 N CA 0.048 53.084 53.050 -0.023 0.000 0.965 7 N CB 1.804 40.287 38.487 -0.007 0.000 1.092 7 N HN 0.729 nan 8.380 nan 0.000 0.476 8 G N 1.679 110.447 108.800 -0.054 0.000 2.492 8 G HA2 -0.090 3.930 3.960 0.099 0.000 0.214 8 G HA3 -0.090 3.930 3.960 0.099 0.000 0.214 8 G C 0.533 175.380 174.900 -0.090 0.000 1.147 8 G CA 0.247 45.301 45.100 -0.076 0.000 0.809 8 G HN 0.589 nan 8.290 nan 0.000 0.533 9 T N 1.805 116.301 114.554 -0.097 0.000 2.870 9 T HA 0.367 4.776 4.350 0.099 0.000 0.300 9 T C -1.524 173.177 174.700 0.001 0.000 0.989 9 T CA -1.236 60.818 62.100 -0.077 0.000 1.139 9 T CB 1.625 70.447 68.868 -0.077 0.000 0.920 9 T HN -0.051 nan 8.240 nan 0.000 0.537 10 P HA 0.137 nan 4.420 nan 0.000 0.245 10 P C -0.061 177.262 177.300 0.039 0.000 1.206 10 P CA 0.203 63.345 63.100 0.071 0.000 0.781 10 P CB 0.224 31.990 31.700 0.110 0.000 0.994 11 R N 0.811 121.302 120.500 -0.015 0.000 2.248 11 R HA 0.201 4.600 4.340 0.099 0.000 0.328 11 R C 1.010 177.232 176.300 -0.130 0.000 1.067 11 R CA -0.160 55.844 56.100 -0.160 0.000 0.924 11 R CB 0.634 30.692 30.300 -0.403 0.000 1.013 11 R HN 0.108 nan 8.270 nan 0.000 0.454 12 K N 1.609 122.009 120.400 0.001 0.000 2.103 12 K HA -0.149 4.230 4.320 0.099 0.000 0.207 12 K C 1.365 178.013 176.600 0.080 0.000 1.048 12 K CA 1.299 57.630 56.287 0.073 0.000 0.930 12 K CB -0.007 32.573 32.500 0.134 0.000 0.716 12 K HN 0.672 nan 8.250 nan 0.000 0.444 13 H N -0.841 118.253 119.070 0.040 0.000 2.538 13 H HA 0.218 4.833 4.556 0.098 0.000 0.286 13 H C 0.452 175.803 175.328 0.038 0.000 1.035 13 H CA -0.101 55.968 56.048 0.035 0.000 1.169 13 H CB -0.570 29.209 29.762 0.029 0.000 1.417 13 H HN 0.006 nan 8.280 nan 0.000 0.567 14 G N 0.956 109.651 108.800 -0.176 0.000 2.503 14 G HA2 0.163 4.182 3.960 0.099 0.000 0.257 14 G HA3 0.163 4.182 3.960 0.099 0.000 0.257 14 G C 0.741 175.621 174.900 -0.033 0.000 1.214 14 G CA -0.730 44.293 45.100 -0.129 0.000 0.839 14 G HN 0.269 nan 8.290 nan 0.000 0.559 15 R N -0.039 120.450 120.500 -0.019 0.000 2.062 15 R HA -0.061 4.338 4.340 0.099 0.000 0.229 15 R C 2.827 179.122 176.300 -0.010 0.000 1.128 15 R CA 1.671 57.769 56.100 -0.003 0.000 0.960 15 R CB -0.500 29.802 30.300 0.002 0.000 0.855 15 R HN 0.569 nan 8.270 nan 0.000 0.432 16 T N 0.850 115.386 114.554 -0.029 0.000 2.778 16 T HA -0.202 4.207 4.350 0.099 0.000 0.269 16 T C 1.701 176.391 174.700 -0.017 0.000 1.050 16 T CA 1.386 63.464 62.100 -0.036 0.000 1.137 16 T CB -0.197 68.626 68.868 -0.075 0.000 0.860 16 T HN 0.285 nan 8.240 nan 0.000 0.468 17 R N 0.619 121.112 120.500 -0.012 0.000 2.073 17 R HA -0.023 4.376 4.340 0.099 0.000 0.234 17 R C 2.371 178.688 176.300 0.027 0.000 1.134 17 R CA 1.339 57.444 56.100 0.007 0.000 0.952 17 R CB -0.414 29.891 30.300 0.008 0.000 0.850 17 R HN 0.384 nan 8.270 nan 0.000 0.433 18 I N 0.692 121.280 120.570 0.029 0.000 2.127 18 I HA -0.307 3.922 4.170 0.099 0.000 0.241 18 I C 2.606 178.764 176.117 0.068 0.000 1.075 18 I CA 1.498 62.826 61.300 0.047 0.000 1.334 18 I CB -0.578 37.442 38.000 0.033 0.000 1.040 18 I HN 0.330 nan 8.210 nan 0.000 0.405 19 A N 0.830 123.675 122.820 0.041 0.000 1.883 19 A HA -0.214 4.166 4.320 0.099 0.000 0.217 19 A C 2.563 180.207 177.584 0.100 0.000 1.186 19 A CA 2.150 54.218 52.037 0.053 0.000 0.624 19 A CB -0.946 18.060 19.000 0.010 0.000 0.822 19 A HN 0.469 nan 8.150 nan 0.000 0.444 20 A N -0.599 122.255 122.820 0.056 0.000 1.877 20 A HA -0.087 4.292 4.320 0.099 0.000 0.216 20 A C 2.469 180.092 177.584 0.065 0.000 1.186 20 A CA 2.185 54.249 52.037 0.046 0.000 0.620 20 A CB -0.944 18.065 19.000 0.016 0.000 0.822 20 A HN 0.475 nan 8.150 nan 0.000 0.443 21 S N -1.518 114.226 115.700 0.073 0.000 2.343 21 S HA -0.186 4.343 4.470 0.099 0.000 0.219 21 S C 1.773 176.425 174.600 0.085 0.000 1.033 21 S CA 1.484 59.724 58.200 0.067 0.000 1.014 21 S CB -0.724 62.516 63.200 0.067 0.000 0.915 21 S HN 0.678 nan 8.310 nan 0.000 0.435 22 Y N 2.548 122.853 120.300 0.008 0.000 1.967 22 Y HA -0.330 4.279 4.550 0.099 0.000 0.260 22 Y C 1.990 177.907 175.900 0.028 0.000 1.181 22 Y CA 1.824 59.931 58.100 0.012 0.000 1.097 22 Y CB -0.846 37.625 38.460 0.018 0.000 0.934 22 Y HN 0.179 nan 8.280 nan 0.000 0.492 23 I N 0.437 121.077 120.570 0.118 0.000 2.087 23 I HA -0.447 3.782 4.170 0.099 0.000 0.240 23 I C 2.734 178.853 176.117 0.004 0.000 1.054 23 I CA 1.750 63.085 61.300 0.059 0.000 1.311 23 I CB -1.090 36.969 38.000 0.099 0.000 1.024 23 I HN 0.452 nan 8.210 nan 0.000 0.402 24 A N 0.426 123.244 122.820 -0.004 0.000 1.986 24 A HA -0.184 4.195 4.320 0.099 0.000 0.220 24 A C 2.458 180.000 177.584 -0.069 0.000 1.171 24 A CA 2.143 54.170 52.037 -0.015 0.000 0.640 24 A CB -0.765 18.233 19.000 -0.004 0.000 0.811 24 A HN 0.518 nan 8.150 nan 0.000 0.451 25 A N -0.724 122.016 122.820 -0.134 0.000 1.843 25 A HA 0.140 4.519 4.320 0.099 0.000 0.213 25 A C 2.058 179.355 177.584 -0.478 0.000 1.202 25 A CA 1.375 53.276 52.037 -0.226 0.000 0.607 25 A CB -0.761 18.137 19.000 -0.171 0.000 0.847 25 A HN 0.606 nan 8.150 nan 0.000 0.445 26 L N -1.240 119.675 121.223 -0.512 0.000 2.021 26 L HA -0.195 4.204 4.340 0.099 0.000 0.215 26 L C 1.757 178.153 176.870 -0.789 0.000 1.074 26 L CA 1.996 56.430 54.840 -0.676 0.000 0.760 26 L CB -0.675 40.923 42.059 -0.767 0.000 0.889 26 L HN 0.510 nan 8.230 nan 0.000 0.433 27 Y N -0.856 119.200 120.300 -0.407 0.000 2.524 27 Y HA 0.214 4.821 4.550 0.096 0.000 0.266 27 Y C 0.331 176.174 175.900 -0.094 0.000 1.180 27 Y CA -0.554 57.427 58.100 -0.198 0.000 1.244 27 Y CB -0.606 37.799 38.460 -0.091 0.000 1.125 27 Y HN 0.247 nan 8.280 nan 0.000 0.524 28 H N 0.141 119.231 119.070 0.032 0.000 2.604 28 H HA -0.151 4.462 4.556 0.096 0.000 0.321 28 H C 0.351 175.698 175.328 0.032 0.000 1.132 28 H CA 0.993 57.048 56.048 0.012 0.000 1.129 28 H CB -1.835 27.924 29.762 -0.006 0.000 1.526 28 H HN 0.391 nan 8.280 nan 0.000 0.415 29 T N -2.611 111.995 114.554 0.086 0.000 2.943 29 T HA 0.350 4.759 4.350 0.099 0.000 0.284 29 T C 0.372 175.090 174.700 0.031 0.000 1.015 29 T CA -1.006 61.130 62.100 0.059 0.000 1.042 29 T CB 2.978 71.867 68.868 0.034 0.000 1.055 29 T HN 0.164 nan 8.240 nan 0.000 0.500 30 D N -0.030 120.379 120.400 0.015 0.000 2.364 30 D HA 0.351 5.050 4.640 0.099 0.000 0.236 30 D C -0.720 175.570 176.300 -0.017 0.000 1.221 30 D CA -0.137 53.861 54.000 -0.003 0.000 0.891 30 D CB 0.512 41.302 40.800 -0.017 0.000 1.190 30 D HN 0.543 nan 8.370 nan 0.000 0.449 31 L N 2.420 123.626 121.223 -0.028 0.000 2.513 31 L HA 0.499 4.898 4.340 0.099 0.000 0.261 31 L C -1.545 175.281 176.870 -0.073 0.000 0.945 31 L CA -0.414 54.403 54.840 -0.038 0.000 0.848 31 L CB 1.667 43.719 42.059 -0.013 0.000 1.334 31 L HN 0.406 nan 8.230 nan 0.000 0.407 32 I N 4.052 124.555 120.570 -0.112 0.000 2.420 32 I HA 0.309 4.538 4.170 0.099 0.000 0.282 32 I C -1.033 175.020 176.117 -0.107 0.000 1.019 32 I CA -0.489 60.688 61.300 -0.205 0.000 1.130 32 I CB 1.623 39.392 38.000 -0.385 0.000 1.262 32 I HN 0.538 nan 8.210 nan 0.000 0.454 33 D N 7.143 127.533 120.400 -0.016 0.000 2.428 33 D HA 0.226 4.925 4.640 0.099 0.000 0.221 33 D C 0.986 177.352 176.300 0.109 0.000 1.123 33 D CA -0.212 53.813 54.000 0.042 0.000 0.869 33 D CB 1.318 42.153 40.800 0.058 0.000 1.032 33 D HN 0.462 nan 8.370 nan 0.000 0.506 34 L N 2.518 123.793 121.223 0.086 0.000 2.353 34 L HA -0.165 4.235 4.340 0.099 0.000 0.220 34 L C 2.181 179.128 176.870 0.128 0.000 1.133 34 L CA 0.898 55.821 54.840 0.138 0.000 0.798 34 L CB -0.308 41.808 42.059 0.094 0.000 0.922 34 L HN 0.371 nan 8.230 nan 0.000 0.445 35 S N -1.625 114.130 115.700 0.092 0.000 2.489 35 S HA -0.047 4.482 4.470 0.099 0.000 0.228 35 S C 1.565 176.216 174.600 0.085 0.000 0.995 35 S CA 0.361 58.607 58.200 0.077 0.000 0.934 35 S CB 0.087 63.317 63.200 0.051 0.000 0.771 35 S HN 0.441 nan 8.310 nan 0.000 0.522 36 E N -0.062 120.203 120.200 0.109 0.000 2.330 36 E HA 0.236 4.645 4.350 0.099 0.000 0.200 36 E C -0.306 176.365 176.600 0.118 0.000 0.922 36 E CA -0.054 56.406 56.400 0.101 0.000 0.935 36 E CB -0.015 29.747 29.700 0.103 0.000 0.917 36 E HN 0.604 nan 8.360 nan 0.000 0.491 37 F N 2.979 122.938 119.950 0.015 0.000 2.626 37 F HA 0.132 4.656 4.527 -0.005 0.000 0.353 37 F C -0.166 175.641 175.800 0.011 0.000 1.230 37 F CA -0.338 57.667 58.000 0.007 0.000 1.298 37 F CB 0.126 39.129 39.000 0.005 0.000 1.670 37 F HN -0.355 nan 8.300 nan 0.000 0.633 38 V N 6.123 125.999 119.914 -0.064 0.000 2.405 38 V HA 0.098 4.277 4.120 0.099 0.000 0.264 38 V C 0.454 176.494 176.094 -0.089 0.000 1.048 38 V CA -0.281 62.008 62.300 -0.019 0.000 0.966 38 V CB 0.590 32.408 31.823 -0.008 0.000 1.015 38 V HN 0.423 nan 8.190 nan 0.000 0.477 39 L N 7.381 128.613 121.223 0.015 0.000 2.416 39 L HA 0.515 4.914 4.340 0.099 0.000 0.262 39 L C -1.831 175.086 176.870 0.078 0.000 1.093 39 L CA -1.650 53.188 54.840 -0.003 0.000 0.801 39 L CB 1.085 43.190 42.059 0.076 0.000 1.191 39 L HN 0.462 nan 8.230 nan 0.000 0.459 40 P HA 0.151 nan 4.420 nan 0.000 0.274 40 P C -1.067 176.415 177.300 0.302 0.000 1.256 40 P CA -0.525 62.670 63.100 0.158 0.000 0.795 40 P CB 0.500 32.281 31.700 0.135 0.000 1.038 41 V N 1.686 121.732 119.914 0.219 0.000 2.470 41 V HA 0.031 4.211 4.120 0.099 0.000 0.276 41 V C 0.606 176.828 176.094 0.213 0.000 1.040 41 V CA -0.244 62.184 62.300 0.215 0.000 1.008 41 V CB -0.857 31.041 31.823 0.124 0.000 0.990 41 V HN 0.427 nan 8.190 nan 0.000 0.477 42 F N 6.197 126.109 119.950 -0.064 0.000 2.623 42 F HA -0.037 4.547 4.527 0.095 0.000 0.381 42 F C 1.179 176.895 175.800 -0.140 0.000 1.081 42 F CA 0.797 58.558 58.000 -0.398 0.000 1.293 42 F CB 0.472 38.999 39.000 -0.788 0.000 1.006 42 F HN 0.769 nan 8.300 nan 0.000 0.578 43 N N 2.744 120.945 118.700 -0.831 0.000 2.116 43 N HA 0.180 4.979 4.740 0.099 0.000 0.230 43 N C 0.799 175.874 175.510 -0.726 0.000 1.326 43 N CA 0.247 52.973 53.050 -0.540 0.000 0.867 43 N CB 0.402 38.752 38.487 -0.229 0.000 1.174 43 N HN 0.982 nan 8.380 nan 0.000 0.506 44 G N -0.014 107.836 108.800 -1.582 0.000 2.168 44 G HA2 -0.328 3.691 3.960 0.099 0.000 0.263 44 G HA3 -0.328 3.691 3.960 0.099 0.000 0.263 44 G C -0.369 174.336 174.900 -0.325 0.000 0.977 44 G CA 0.644 45.232 45.100 -0.853 0.000 0.659 44 G HN 0.539 nan 8.290 nan 0.000 0.533 45 E N -0.646 119.374 120.200 -0.299 0.000 2.283 45 E HA 0.686 5.095 4.350 0.099 0.000 0.267 45 E C 1.511 178.077 176.600 -0.056 0.000 1.045 45 E CA -0.126 56.199 56.400 -0.124 0.000 0.884 45 E CB 1.088 30.730 29.700 -0.098 0.000 1.106 45 E HN 0.330 nan 8.360 nan 0.000 0.408 46 A N 1.915 124.726 122.820 -0.014 0.000 1.897 46 A HA -0.174 4.205 4.320 0.099 0.000 0.215 46 A C 1.724 179.322 177.584 0.023 0.000 1.181 46 A CA 1.297 53.345 52.037 0.019 0.000 0.620 46 A CB -0.443 18.569 19.000 0.019 0.000 0.821 46 A HN 0.652 nan 8.150 nan 0.000 0.443 47 E N 0.246 120.450 120.200 0.008 0.000 2.147 47 E HA -0.251 4.159 4.350 0.099 0.000 0.199 47 E C 2.093 178.705 176.600 0.019 0.000 1.005 47 E CA 1.673 58.078 56.400 0.009 0.000 0.810 47 E CB -0.318 29.381 29.700 -0.002 0.000 0.736 47 E HN 0.734 nan 8.360 nan 0.000 0.460 48 Q N -0.199 119.620 119.800 0.033 0.000 2.124 48 Q HA -0.117 4.283 4.340 0.099 0.000 0.202 48 Q C 2.222 178.273 176.000 0.086 0.000 0.977 48 Q CA 1.412 57.260 55.803 0.075 0.000 0.850 48 Q CB -0.055 28.776 28.738 0.155 0.000 0.901 48 Q HN 0.202 nan 8.270 nan 0.000 0.429 49 S N 0.970 116.734 115.700 0.106 0.000 2.400 49 S HA -0.163 4.366 4.470 0.099 0.000 0.232 49 S C 1.423 176.053 174.600 0.050 0.000 1.025 49 S CA 1.160 59.424 58.200 0.107 0.000 0.993 49 S CB -0.120 63.146 63.200 0.110 0.000 0.808 49 S HN 0.380 nan 8.310 nan 0.000 0.478 50 E N 0.458 120.678 120.200 0.032 0.000 2.482 50 E HA 0.103 4.513 4.350 0.099 0.000 0.196 50 E C -0.112 176.486 176.600 -0.003 0.000 1.047 50 E CA -0.122 56.287 56.400 0.015 0.000 0.869 50 E CB -0.066 29.641 29.700 0.012 0.000 0.836 50 E HN 0.448 nan 8.360 nan 0.000 0.520 51 L N 1.189 122.404 121.223 -0.014 0.000 2.483 51 L HA -0.074 4.325 4.340 0.099 0.000 0.276 51 L C 1.446 178.287 176.870 -0.049 0.000 1.213 51 L CA -0.047 54.767 54.840 -0.044 0.000 0.843 51 L CB 0.465 42.477 42.059 -0.078 0.000 1.107 51 L HN 0.174 nan 8.230 nan 0.000 0.487 52 L N 2.401 123.591 121.223 -0.055 0.000 2.131 52 L HA -0.108 4.291 4.340 0.099 0.000 0.206 52 L C 2.354 179.202 176.870 -0.036 0.000 1.087 52 L CA 1.396 56.213 54.840 -0.038 0.000 0.767 52 L CB -0.143 41.893 42.059 -0.039 0.000 0.917 52 L HN 0.588 nan 8.230 nan 0.000 0.441 53 K N -1.213 119.123 120.400 -0.106 0.000 2.283 53 K HA -0.089 4.291 4.320 0.099 0.000 0.202 53 K C 1.818 178.432 176.600 0.024 0.000 1.048 53 K CA 0.845 57.058 56.287 -0.122 0.000 0.948 53 K CB 0.142 32.346 32.500 -0.493 0.000 0.742 53 K HN 0.191 nan 8.250 nan 0.000 0.458 54 V N 1.166 121.021 119.914 -0.097 0.000 2.346 54 V HA -0.213 3.966 4.120 0.099 0.000 0.244 54 V C 2.096 178.188 176.094 -0.003 0.000 1.037 54 V CA 1.499 63.721 62.300 -0.129 0.000 1.029 54 V CB -0.332 31.367 31.823 -0.206 0.000 0.663 54 V HN 0.324 nan 8.190 nan 0.000 0.454 55 Q N -0.153 119.652 119.800 0.008 0.000 2.084 55 Q HA -0.275 4.124 4.340 0.099 0.000 0.202 55 Q C 2.308 178.332 176.000 0.040 0.000 0.978 55 Q CA 1.985 57.804 55.803 0.026 0.000 0.844 55 Q CB -0.179 28.570 28.738 0.018 0.000 0.898 55 Q HN 0.732 nan 8.270 nan 0.000 0.426 56 E N 0.673 120.917 120.200 0.073 0.000 2.051 56 E HA -0.231 4.178 4.350 0.099 0.000 0.192 56 E C 2.004 178.640 176.600 0.060 0.000 0.991 56 E CA 0.892 57.350 56.400 0.097 0.000 0.799 56 E CB -0.047 29.772 29.700 0.198 0.000 0.748 56 E HN 0.210 nan 8.360 nan 0.000 0.449 57 L N 1.549 122.829 121.223 0.095 0.000 1.989 57 L HA -0.225 4.174 4.340 0.099 0.000 0.211 57 L C 2.093 178.942 176.870 -0.035 0.000 1.071 57 L CA 2.045 56.873 54.840 -0.020 0.000 0.749 57 L CB -0.440 41.648 42.059 0.048 0.000 0.890 57 L HN 0.008 nan 8.230 nan 0.000 0.431 58 K N -0.835 119.567 120.400 0.004 0.000 2.044 58 K HA -0.284 4.095 4.320 0.099 0.000 0.210 58 K C 2.186 178.756 176.600 -0.050 0.000 1.049 58 K CA 2.177 58.456 56.287 -0.014 0.000 0.927 58 K CB -0.344 32.171 32.500 0.025 0.000 0.713 58 K HN 0.591 nan 8.250 nan 0.000 0.443 59 Q N 1.070 120.853 119.800 -0.029 0.000 2.046 59 Q HA -0.154 4.245 4.340 0.099 0.000 0.200 59 Q C 2.034 178.001 176.000 -0.055 0.000 0.975 59 Q CA 1.343 57.126 55.803 -0.033 0.000 0.836 59 Q CB 0.072 28.803 28.738 -0.011 0.000 0.896 59 Q HN 0.219 nan 8.270 nan 0.000 0.428 60 R N -0.373 120.090 120.500 -0.061 0.000 2.152 60 R HA -0.099 4.300 4.340 0.099 0.000 0.232 60 R C 2.257 178.492 176.300 -0.107 0.000 1.117 60 R CA 1.270 57.324 56.100 -0.077 0.000 0.981 60 R CB -0.072 30.172 30.300 -0.093 0.000 0.870 60 R HN 0.177 nan 8.270 nan 0.000 0.451 61 V N 0.053 119.879 119.914 -0.146 0.000 2.407 61 V HA -0.174 4.005 4.120 0.099 0.000 0.245 61 V C 2.032 177.993 176.094 -0.220 0.000 1.041 61 V CA 1.975 64.137 62.300 -0.229 0.000 1.040 61 V CB -0.300 31.300 31.823 -0.371 0.000 0.671 61 V HN 0.364 nan 8.190 nan 0.000 0.455 62 T N 1.053 115.506 114.554 -0.167 0.000 2.708 62 T HA -0.223 4.186 4.350 0.099 0.000 0.266 62 T C 1.756 176.411 174.700 -0.074 0.000 1.037 62 T CA 1.885 63.915 62.100 -0.117 0.000 1.146 62 T CB -0.290 68.533 68.868 -0.074 0.000 0.865 62 T HN 0.699 nan 8.240 nan 0.000 0.435 63 K N 1.666 122.029 120.400 -0.061 0.000 2.504 63 K HA 0.326 4.705 4.320 0.099 0.000 0.195 63 K C 0.817 177.396 176.600 -0.037 0.000 1.036 63 K CA 0.224 56.488 56.287 -0.038 0.000 0.984 63 K CB 0.009 32.491 32.500 -0.030 0.000 0.788 63 K HN 0.224 nan 8.250 nan 0.000 0.488 64 A N 3.053 125.840 122.820 -0.055 0.000 2.454 64 A HA 0.052 4.432 4.320 0.099 0.000 0.260 64 A C 0.447 178.017 177.584 -0.024 0.000 1.106 64 A CA -0.335 51.675 52.037 -0.044 0.000 0.780 64 A CB 0.305 19.266 19.000 -0.065 0.000 1.044 64 A HN 0.508 nan 8.150 nan 0.000 0.498 65 D N 1.662 122.058 120.400 -0.006 0.000 2.249 65 D HA 0.257 4.957 4.640 0.099 0.000 0.205 65 D C 0.455 176.768 176.300 0.023 0.000 0.962 65 D CA 1.176 55.182 54.000 0.011 0.000 0.860 65 D CB 0.013 40.821 40.800 0.014 0.000 0.955 65 D HN 0.719 nan 8.370 nan 0.000 0.505 66 A N -0.103 122.724 122.820 0.013 0.000 2.513 66 A HA 0.597 4.976 4.320 0.099 0.000 0.296 66 A C -1.296 176.289 177.584 0.000 0.000 1.052 66 A CA -0.789 51.258 52.037 0.018 0.000 0.714 66 A CB 1.073 20.086 19.000 0.021 0.000 1.279 66 A HN 0.108 nan 8.150 nan 0.000 0.397 67 I N 1.895 122.471 120.570 0.010 0.000 2.474 67 I HA 0.488 4.717 4.170 0.099 0.000 0.294 67 I C -0.634 175.479 176.117 -0.007 0.000 1.005 67 I CA -1.147 60.158 61.300 0.008 0.000 1.113 67 I CB 2.143 40.173 38.000 0.051 0.000 1.289 67 I HN 0.330 nan 8.210 nan 0.000 0.436 68 V N 6.643 126.542 119.914 -0.025 0.000 2.347 68 V HA 0.299 4.479 4.120 0.099 0.000 0.280 68 V C -0.330 175.746 176.094 -0.029 0.000 1.021 68 V CA -0.570 61.706 62.300 -0.041 0.000 0.847 68 V CB 1.564 33.350 31.823 -0.062 0.000 0.990 68 V HN 0.355 nan 8.190 nan 0.000 0.444 69 L N 6.969 128.172 121.223 -0.033 0.000 2.265 69 L HA 0.613 5.013 4.340 0.099 0.000 0.289 69 L C -0.590 176.249 176.870 -0.051 0.000 1.033 69 L CA 0.140 54.959 54.840 -0.035 0.000 0.814 69 L CB 1.070 43.105 42.059 -0.040 0.000 1.203 69 L HN 0.482 nan 8.230 nan 0.000 0.423 70 L N 3.635 124.828 121.223 -0.050 0.000 2.334 70 L HA 0.829 5.228 4.340 0.099 0.000 0.273 70 L C -0.077 176.744 176.870 -0.081 0.000 1.013 70 L CA -0.155 54.649 54.840 -0.060 0.000 0.816 70 L CB 2.022 44.053 42.059 -0.046 0.000 1.278 70 L HN 0.580 nan 8.230 nan 0.000 0.431 71 S N 1.970 117.606 115.700 -0.106 0.000 2.542 71 S HA 0.645 5.174 4.470 0.099 0.000 0.276 71 S C -2.987 171.492 174.600 -0.201 0.000 1.148 71 S CA -0.934 57.170 58.200 -0.160 0.000 0.886 71 S CB 1.949 65.055 63.200 -0.157 0.000 1.109 71 S HN 0.306 nan 8.310 nan 0.000 0.458 72 P HA 0.213 nan 4.420 nan 0.000 0.274 72 P C -1.006 176.078 177.300 -0.360 0.000 1.246 72 P CA -0.220 62.670 63.100 -0.350 0.000 0.795 72 P CB 0.381 31.736 31.700 -0.576 0.000 1.006 73 E N 1.285 121.371 120.200 -0.189 0.000 2.044 73 E HA 0.146 4.556 4.350 0.099 0.000 0.282 73 E C -1.070 175.545 176.600 0.024 0.000 1.031 73 E CA -0.369 55.974 56.400 -0.095 0.000 0.824 73 E CB -0.200 29.483 29.700 -0.028 0.000 1.076 73 E HN 0.384 nan 8.360 nan 0.000 0.395 74 Y N 4.332 124.563 120.300 -0.115 0.000 2.434 74 Y HA 0.147 4.755 4.550 0.098 0.000 0.341 74 Y C -0.097 175.694 175.900 -0.182 0.000 0.965 74 Y CA -1.389 56.563 58.100 -0.247 0.000 1.205 74 Y CB 0.697 39.024 38.460 -0.222 0.000 1.121 74 Y HN 0.653 nan 8.280 nan 0.000 0.507 75 H N 1.133 120.290 119.070 0.145 0.000 2.748 75 H HA -0.179 4.436 4.556 0.099 0.000 0.322 75 H C 0.515 175.874 175.328 0.052 0.000 1.208 75 H CA 0.420 56.510 56.048 0.070 0.000 1.151 75 H CB -1.839 27.952 29.762 0.049 0.000 1.505 75 H HN 0.819 nan 8.280 nan 0.000 0.429 76 S N -1.980 113.793 115.700 0.122 0.000 3.631 76 S HA -0.081 4.448 4.470 0.099 0.000 0.366 76 S C 1.044 175.675 174.600 0.051 0.000 0.993 76 S CA 1.144 59.385 58.200 0.067 0.000 1.167 76 S CB -0.979 62.256 63.200 0.059 0.000 0.909 76 S HN 1.340 nan 8.310 nan 0.000 0.478 77 G N 0.051 108.878 108.800 0.045 0.000 2.576 77 G HA2 0.598 4.617 3.960 0.099 0.000 0.290 77 G HA3 0.598 4.617 3.960 0.099 0.000 0.290 77 G C -0.463 174.427 174.900 -0.017 0.000 1.442 77 G CA -0.518 44.592 45.100 0.018 0.000 0.792 77 G HN 0.566 nan 8.290 nan 0.000 0.491 78 M N 0.586 120.158 119.600 -0.047 0.000 2.207 78 M HA 0.546 5.085 4.480 0.099 0.000 0.311 78 M C 0.835 177.090 176.300 -0.075 0.000 1.127 78 M CA -0.144 55.099 55.300 -0.095 0.000 1.181 78 M CB 0.654 33.200 32.600 -0.090 0.000 1.409 78 M HN 0.803 nan 8.290 nan 0.000 0.461 79 S N 1.164 116.766 115.700 -0.163 0.000 2.579 79 S HA 0.287 4.816 4.470 0.099 0.000 0.275 79 S C 1.068 175.701 174.600 0.055 0.000 1.345 79 S CA -0.385 57.783 58.200 -0.053 0.000 1.031 79 S CB 0.805 63.882 63.200 -0.205 0.000 0.892 79 S HN 0.911 nan 8.310 nan 0.000 0.529 80 G N 1.110 109.994 108.800 0.140 0.000 2.422 80 G HA2 0.063 4.082 3.960 0.099 0.000 0.218 80 G HA3 0.063 4.082 3.960 0.099 0.000 0.218 80 G C 1.524 176.480 174.900 0.094 0.000 1.140 80 G CA 0.539 45.700 45.100 0.101 0.000 0.775 80 G HN 1.104 nan 8.290 nan 0.000 0.545 81 A N 0.420 123.308 122.820 0.113 0.000 1.940 81 A HA 0.014 4.393 4.320 0.099 0.000 0.219 81 A C 2.312 179.955 177.584 0.099 0.000 1.176 81 A CA 1.718 53.824 52.037 0.115 0.000 0.631 81 A CB -0.373 18.697 19.000 0.115 0.000 0.814 81 A HN 0.414 nan 8.150 nan 0.000 0.446 82 L N -0.463 120.791 121.223 0.052 0.000 2.023 82 L HA -0.002 4.397 4.340 0.099 0.000 0.205 82 L C 2.222 179.108 176.870 0.027 0.000 1.073 82 L CA 2.612 57.469 54.840 0.029 0.000 0.745 82 L CB -0.755 41.288 42.059 -0.027 0.000 0.900 82 L HN 0.303 nan 8.230 nan 0.000 0.435 83 K N 0.119 120.520 120.400 0.003 0.000 2.152 83 K HA -0.231 4.148 4.320 0.099 0.000 0.206 83 K C 2.011 178.599 176.600 -0.020 0.000 1.048 83 K CA 1.713 57.984 56.287 -0.028 0.000 0.933 83 K CB -0.587 31.892 32.500 -0.035 0.000 0.721 83 K HN 0.488 nan 8.250 nan 0.000 0.447 84 N N 0.012 118.734 118.700 0.035 0.000 2.043 84 N HA -0.146 4.653 4.740 0.099 0.000 0.193 84 N C 1.512 177.111 175.510 0.149 0.000 1.037 84 N CA 1.997 55.084 53.050 0.062 0.000 0.851 84 N CB -0.495 38.081 38.487 0.148 0.000 1.027 84 N HN 0.249 nan 8.380 nan 0.000 0.422 85 A N 0.632 123.607 122.820 0.258 0.000 1.908 85 A HA -0.085 4.294 4.320 0.099 0.000 0.218 85 A C 2.342 180.109 177.584 0.305 0.000 1.181 85 A CA 1.282 53.559 52.037 0.400 0.000 0.627 85 A CB -0.959 18.195 19.000 0.257 0.000 0.818 85 A HN 0.406 nan 8.150 nan 0.000 0.445 86 L N -0.446 120.853 121.223 0.127 0.000 2.191 86 L HA -0.196 4.203 4.340 0.099 0.000 0.212 86 L C 1.739 178.589 176.870 -0.033 0.000 1.103 86 L CA 1.244 56.118 54.840 0.057 0.000 0.769 86 L CB -0.682 41.334 42.059 -0.072 0.000 0.908 86 L HN 0.303 nan 8.230 nan 0.000 0.438 87 D N -0.185 120.107 120.400 -0.180 0.000 2.219 87 D HA -0.142 4.557 4.640 0.099 0.000 0.205 87 D C 2.021 177.972 176.300 -0.581 0.000 0.970 87 D CA 1.206 54.890 54.000 -0.525 0.000 0.851 87 D CB -0.097 40.204 40.800 -0.833 0.000 0.943 87 D HN 0.279 nan 8.370 nan 0.000 0.488 88 F N 0.307 120.202 119.950 -0.092 0.000 2.325 88 F HA 0.034 4.630 4.527 0.115 0.000 0.299 88 F C 1.425 177.281 175.800 0.094 0.000 1.090 88 F CA 0.309 58.377 58.000 0.113 0.000 1.392 88 F CB 0.098 39.214 39.000 0.193 0.000 1.053 88 F HN -0.148 nan 8.300 nan 0.000 0.521 89 L N -1.510 119.856 121.223 0.238 0.000 2.578 89 L HA 0.539 4.938 4.340 0.099 0.000 0.259 89 L C 0.395 177.365 176.870 0.166 0.000 1.082 89 L CA -0.584 54.391 54.840 0.225 0.000 0.843 89 L CB 1.177 43.437 42.059 0.335 0.000 1.535 89 L HN -0.067 nan 8.230 nan 0.000 0.510 90 S N -2.385 113.443 115.700 0.213 0.000 2.724 90 S HA 0.142 4.671 4.470 0.099 0.000 0.278 90 S C 0.403 175.151 174.600 0.245 0.000 1.190 90 S CA 0.011 58.312 58.200 0.168 0.000 0.860 90 S CB 0.745 64.010 63.200 0.108 0.000 1.206 90 S HN 0.611 nan 8.310 nan 0.000 0.507 91 S N -0.220 115.596 115.700 0.193 0.000 2.469 91 S HA -0.126 4.403 4.470 0.099 0.000 0.238 91 S C 1.400 176.083 174.600 0.139 0.000 0.998 91 S CA 1.456 59.793 58.200 0.228 0.000 0.957 91 S CB -0.816 62.575 63.200 0.318 0.000 0.764 91 S HN 0.795 nan 8.310 nan 0.000 0.514 92 E N 0.802 121.063 120.200 0.102 0.000 2.204 92 E HA -0.188 4.221 4.350 0.099 0.000 0.195 92 E C 1.759 178.370 176.600 0.020 0.000 0.990 92 E CA 1.165 57.596 56.400 0.053 0.000 0.821 92 E CB -0.032 29.698 29.700 0.050 0.000 0.750 92 E HN 0.624 nan 8.360 nan 0.000 0.477 93 Q N -1.527 118.273 119.800 -0.000 0.000 2.396 93 Q HA 0.154 4.553 4.340 0.099 0.000 0.220 93 Q C 0.909 176.752 176.000 -0.263 0.000 0.900 93 Q CA 0.572 56.273 55.803 -0.172 0.000 0.925 93 Q CB 0.271 28.821 28.738 -0.312 0.000 1.065 93 Q HN 0.266 nan 8.270 nan 0.000 0.535 94 F N 0.426 120.386 119.950 0.017 0.000 2.717 94 F HA 0.236 4.823 4.527 0.100 0.000 0.295 94 F C 0.619 176.423 175.800 0.007 0.000 1.117 94 F CA -0.393 57.613 58.000 0.011 0.000 1.361 94 F CB 0.590 39.587 39.000 -0.005 0.000 1.112 94 F HN -0.225 nan 8.300 nan 0.000 0.594 95 K N 0.989 121.464 120.400 0.125 0.000 2.440 95 K HA -0.170 4.209 4.320 0.099 0.000 0.275 95 K C -0.373 176.198 176.600 -0.049 0.000 1.082 95 K CA 0.570 56.798 56.287 -0.099 0.000 1.135 95 K CB -0.179 32.175 32.500 -0.243 0.000 0.864 95 K HN 0.256 nan 8.250 nan 0.000 0.479 96 Y N -0.588 119.793 120.300 0.134 0.000 4.929 96 Y HA -0.305 4.303 4.550 0.098 0.000 0.253 96 Y C 0.193 176.151 175.900 0.096 0.000 0.946 96 Y CA 1.007 59.167 58.100 0.099 0.000 1.905 96 Y CB -1.839 36.660 38.460 0.064 0.000 1.400 96 Y HN 0.570 nan 8.280 nan 0.000 0.531 97 K N 3.301 123.831 120.400 0.216 0.000 2.412 97 K HA 0.237 4.616 4.320 0.099 0.000 0.284 97 K C -2.668 174.018 176.600 0.144 0.000 1.046 97 K CA -1.626 54.759 56.287 0.164 0.000 0.999 97 K CB 0.473 33.066 32.500 0.155 0.000 0.941 97 K HN -0.070 nan 8.250 nan 0.000 0.474 98 P HA -0.010 nan 4.420 nan 0.000 0.266 98 P C -1.181 176.141 177.300 0.036 0.000 1.215 98 P CA -0.123 63.022 63.100 0.076 0.000 0.763 98 P CB 0.738 32.498 31.700 0.100 0.000 0.806 99 V N 3.578 123.482 119.914 -0.015 0.000 2.577 99 V HA 0.641 4.820 4.120 0.099 0.000 0.303 99 V C 0.015 176.055 176.094 -0.091 0.000 1.042 99 V CA -0.868 61.418 62.300 -0.022 0.000 0.872 99 V CB 1.919 33.749 31.823 0.012 0.000 0.998 99 V HN 0.543 nan 8.190 nan 0.000 0.423 100 A N 5.953 128.725 122.820 -0.081 0.000 2.305 100 A HA 0.897 5.276 4.320 0.099 0.000 0.322 100 A C -0.706 176.828 177.584 -0.084 0.000 1.187 100 A CA -0.479 51.497 52.037 -0.101 0.000 0.825 100 A CB 0.674 19.617 19.000 -0.095 0.000 1.164 100 A HN 0.804 nan 8.150 nan 0.000 0.498 101 L N 2.034 123.203 121.223 -0.090 0.000 2.334 101 L HA 0.701 5.100 4.340 0.099 0.000 0.275 101 L C -0.510 176.316 176.870 -0.073 0.000 1.036 101 L CA -0.542 54.249 54.840 -0.081 0.000 0.807 101 L CB 1.488 43.495 42.059 -0.087 0.000 1.231 101 L HN 0.683 nan 8.230 nan 0.000 0.438 102 L N 2.347 123.529 121.223 -0.069 0.000 2.614 102 L HA 0.686 5.085 4.340 0.099 0.000 0.264 102 L C -1.237 175.593 176.870 -0.067 0.000 0.940 102 L CA -0.186 54.616 54.840 -0.064 0.000 0.903 102 L CB 1.817 43.842 42.059 -0.057 0.000 1.306 102 L HN 0.752 nan 8.230 nan 0.000 0.410 103 A N 4.364 127.146 122.820 -0.064 0.000 2.330 103 A HA 0.743 5.122 4.320 0.099 0.000 0.313 103 A C -1.072 176.479 177.584 -0.054 0.000 1.124 103 A CA -0.469 51.526 52.037 -0.069 0.000 0.774 103 A CB 1.795 20.755 19.000 -0.067 0.000 1.198 103 A HN 0.355 nan 8.150 nan 0.000 0.465 104 V N 2.959 122.834 119.914 -0.064 0.000 2.339 104 V HA 0.501 4.680 4.120 0.099 0.000 0.261 104 V C 0.880 176.954 176.094 -0.032 0.000 1.058 104 V CA 0.107 62.384 62.300 -0.039 0.000 0.897 104 V CB 0.193 31.991 31.823 -0.043 0.000 1.052 104 V HN 1.084 nan 8.190 nan 0.000 0.480 105 A N 3.889 126.705 122.820 -0.006 0.000 2.246 105 A HA 0.707 5.087 4.320 0.099 0.000 0.291 105 A C 1.429 179.022 177.584 0.014 0.000 1.103 105 A CA 0.161 52.200 52.037 0.003 0.000 0.844 105 A CB 0.649 19.654 19.000 0.009 0.000 1.136 105 A HN 0.880 nan 8.150 nan 0.000 0.500 106 G N -1.371 107.440 108.800 0.017 0.000 3.042 106 G HA2 0.522 4.541 3.960 0.099 0.000 0.212 106 G HA3 0.522 4.541 3.960 0.099 0.000 0.212 106 G C 0.701 175.606 174.900 0.008 0.000 1.166 106 G CA 0.823 45.933 45.100 0.017 0.000 0.767 106 G HN 2.071 nan 8.290 nan 0.000 0.546 107 G N -2.313 106.493 108.800 0.009 0.000 2.381 107 G HA2 0.479 4.498 3.960 0.099 0.000 0.672 107 G HA3 0.479 4.498 3.960 0.099 0.000 0.672 107 G C 0.551 175.456 174.900 0.008 0.000 1.324 107 G CA 0.183 45.285 45.100 0.003 0.000 0.975 107 G HN 1.854 nan 8.290 nan 0.000 0.593 108 G N -0.938 107.865 108.800 0.006 0.000 2.531 108 G HA2 0.016 4.036 3.960 0.099 0.000 0.274 108 G HA3 0.016 4.036 3.960 0.099 0.000 0.274 108 G C 1.198 176.105 174.900 0.011 0.000 1.159 108 G CA 1.534 46.638 45.100 0.007 0.000 0.969 108 G HN 2.312 nan 8.290 nan 0.000 0.554 109 L N -0.147 121.082 121.223 0.010 0.000 2.700 109 L HA 0.642 5.041 4.340 0.099 0.000 0.234 109 L C 1.252 178.127 176.870 0.008 0.000 1.156 109 L CA 0.299 55.144 54.840 0.009 0.000 0.946 109 L CB -0.432 41.631 42.059 0.007 0.000 1.216 109 L HN 0.876 nan 8.230 nan 0.000 0.493 110 G N -0.361 108.446 108.800 0.011 0.000 2.636 110 G HA2 0.407 4.427 3.960 0.099 0.000 0.246 110 G HA3 0.407 4.427 3.960 0.099 0.000 0.246 110 G C 0.925 175.827 174.900 0.003 0.000 1.216 110 G CA 0.432 45.538 45.100 0.010 0.000 0.854 110 G HN 0.522 nan 8.290 nan 0.000 0.572 111 G N 0.041 108.839 108.800 -0.004 0.000 2.308 111 G HA2 -0.275 3.744 3.960 0.099 0.000 0.221 111 G HA3 -0.275 3.744 3.960 0.099 0.000 0.221 111 G C 1.303 176.190 174.900 -0.022 0.000 1.032 111 G CA 0.656 45.746 45.100 -0.017 0.000 0.623 111 G HN 0.590 nan 8.290 nan 0.000 0.506 112 I N 2.492 123.053 120.570 -0.015 0.000 2.163 112 I HA -0.091 4.138 4.170 0.099 0.000 0.243 112 I C 2.474 178.578 176.117 -0.022 0.000 1.085 112 I CA 2.134 63.423 61.300 -0.018 0.000 1.347 112 I CB -0.500 37.493 38.000 -0.012 0.000 1.044 112 I HN 0.352 nan 8.210 nan 0.000 0.408 113 N N 0.709 119.401 118.700 -0.014 0.000 2.120 113 N HA -0.148 4.651 4.740 0.099 0.000 0.188 113 N C 1.936 177.431 175.510 -0.025 0.000 1.024 113 N CA 1.652 54.693 53.050 -0.015 0.000 0.852 113 N CB -0.550 37.937 38.487 -0.000 0.000 1.003 113 N HN 0.411 nan 8.380 nan 0.000 0.424 114 A N 1.767 124.570 122.820 -0.029 0.000 1.883 114 A HA -0.095 4.284 4.320 0.099 0.000 0.217 114 A C 2.459 180.007 177.584 -0.059 0.000 1.186 114 A CA 1.046 53.055 52.037 -0.047 0.000 0.624 114 A CB -0.859 18.105 19.000 -0.061 0.000 0.822 114 A HN 0.200 nan 8.150 nan 0.000 0.444 115 L N -0.466 120.724 121.223 -0.055 0.000 2.017 115 L HA -0.219 4.180 4.340 0.099 0.000 0.208 115 L C 2.347 179.178 176.870 -0.064 0.000 1.073 115 L CA 1.435 56.238 54.840 -0.061 0.000 0.745 115 L CB -0.649 41.377 42.059 -0.054 0.000 0.894 115 L HN 0.377 nan 8.230 nan 0.000 0.432 116 N N -0.014 118.654 118.700 -0.053 0.000 2.223 116 N HA -0.203 4.596 4.740 0.099 0.000 0.185 116 N C 1.520 176.992 175.510 -0.064 0.000 1.016 116 N CA 1.204 54.221 53.050 -0.055 0.000 0.863 116 N CB -0.509 37.953 38.487 -0.042 0.000 0.983 116 N HN 0.408 nan 8.380 nan 0.000 0.429 117 N N 0.398 119.062 118.700 -0.061 0.000 2.039 117 N HA -0.104 4.696 4.740 0.099 0.000 0.193 117 N C 1.710 177.165 175.510 -0.091 0.000 1.044 117 N CA 1.146 54.156 53.050 -0.068 0.000 0.847 117 N CB 0.053 38.507 38.487 -0.055 0.000 1.030 117 N HN 0.108 nan 8.380 nan 0.000 0.422 118 M N 0.433 119.976 119.600 -0.095 0.000 2.080 118 M HA -0.197 4.342 4.480 0.099 0.000 0.260 118 M C 2.489 178.709 176.300 -0.133 0.000 1.068 118 M CA 1.431 56.660 55.300 -0.118 0.000 1.109 118 M CB -0.555 31.981 32.600 -0.108 0.000 1.342 118 M HN 0.214 nan 8.290 nan 0.000 0.405 119 R N 0.221 120.653 120.500 -0.113 0.000 2.091 119 R HA -0.134 4.265 4.340 0.099 0.000 0.238 119 R C 2.021 178.246 176.300 -0.125 0.000 1.136 119 R CA 2.150 58.181 56.100 -0.114 0.000 0.959 119 R CB -0.309 29.936 30.300 -0.092 0.000 0.856 119 R HN 0.310 nan 8.270 nan 0.000 0.437 120 T N 0.280 114.765 114.554 -0.115 0.000 2.674 120 T HA -0.096 4.313 4.350 0.099 0.000 0.265 120 T C 1.832 176.439 174.700 -0.156 0.000 1.039 120 T CA 1.524 63.553 62.100 -0.120 0.000 1.150 120 T CB -0.189 68.621 68.868 -0.097 0.000 0.864 120 T HN 0.049 nan 8.240 nan 0.000 0.427 121 V N 1.689 121.505 119.914 -0.163 0.000 2.407 121 V HA -0.170 4.010 4.120 0.099 0.000 0.248 121 V C 2.601 178.535 176.094 -0.268 0.000 1.055 121 V CA 1.325 63.504 62.300 -0.201 0.000 1.049 121 V CB -0.570 31.139 31.823 -0.190 0.000 0.662 121 V HN 0.425 nan 8.190 nan 0.000 0.455 122 M N -0.576 118.865 119.600 -0.265 0.000 2.117 122 M HA -0.103 4.436 4.480 0.099 0.000 0.262 122 M C 2.292 178.431 176.300 -0.269 0.000 1.065 122 M CA 1.623 56.735 55.300 -0.314 0.000 1.114 122 M CB -1.109 31.343 32.600 -0.246 0.000 1.361 122 M HN 0.299 nan 8.290 nan 0.000 0.408 123 R N -0.620 119.745 120.500 -0.225 0.000 2.189 123 R HA -0.054 4.345 4.340 0.099 0.000 0.223 123 R C 2.180 178.248 176.300 -0.386 0.000 1.092 123 R CA 1.147 57.107 56.100 -0.233 0.000 0.989 123 R CB -0.657 29.540 30.300 -0.170 0.000 0.876 123 R HN 0.469 nan 8.270 nan 0.000 0.457 124 G N 0.789 109.374 108.800 -0.358 0.000 2.422 124 G HA2 -0.163 3.856 3.960 0.099 0.000 0.218 124 G HA3 -0.163 3.856 3.960 0.099 0.000 0.218 124 G C 1.269 175.860 174.900 -0.515 0.000 1.140 124 G CA 0.944 45.801 45.100 -0.406 0.000 0.775 124 G HN 0.314 nan 8.290 nan 0.000 0.545 125 V N -4.453 115.224 119.914 -0.396 0.000 3.376 125 V HA 0.425 4.604 4.120 0.099 0.000 0.313 125 V C 0.790 176.866 176.094 -0.029 0.000 1.393 125 V CA -0.815 61.367 62.300 -0.197 0.000 1.125 125 V CB -1.549 30.189 31.823 -0.140 0.000 1.037 125 V HN 0.445 nan 8.190 nan 0.000 0.440 126 Y N -0.941 119.306 120.300 -0.089 0.000 4.272 126 Y HA -0.208 4.400 4.550 0.097 0.000 0.232 126 Y C 1.241 177.095 175.900 -0.076 0.000 1.149 126 Y CA 0.193 58.229 58.100 -0.108 0.000 1.961 126 Y CB -1.942 36.409 38.460 -0.183 0.000 1.611 126 Y HN 0.634 nan 8.280 nan 0.000 0.682 127 A N 0.725 123.574 122.820 0.049 0.000 2.445 127 A HA 0.339 4.718 4.320 0.099 0.000 0.242 127 A C 0.635 178.257 177.584 0.064 0.000 1.075 127 A CA 0.057 52.150 52.037 0.093 0.000 0.777 127 A CB 0.236 19.270 19.000 0.056 0.000 1.013 127 A HN 0.368 nan 8.150 nan 0.000 0.493 128 N N 1.969 120.728 118.700 0.098 0.000 2.807 128 N HA 0.227 5.027 4.740 0.099 0.000 0.259 128 N C -0.819 174.666 175.510 -0.041 0.000 1.149 128 N CA -0.110 52.984 53.050 0.074 0.000 1.042 128 N CB -0.066 38.514 38.487 0.156 0.000 1.367 128 N HN 0.271 nan 8.380 nan 0.000 0.516 129 V N 5.613 125.478 119.914 -0.082 0.000 2.415 129 V HA 0.111 4.290 4.120 0.099 0.000 0.267 129 V C 1.344 177.273 176.094 -0.275 0.000 1.042 129 V CA -0.746 61.462 62.300 -0.153 0.000 1.000 129 V CB -0.485 31.265 31.823 -0.122 0.000 1.015 129 V HN 0.461 nan 8.190 nan 0.000 0.478 130 I N 4.315 124.616 120.570 -0.448 0.000 2.993 130 I HA 0.175 4.404 4.170 0.099 0.000 0.286 130 I C -1.397 174.503 176.117 -0.362 0.000 1.215 130 I CA -1.082 59.772 61.300 -0.742 0.000 1.393 130 I CB 0.172 37.670 38.000 -0.838 0.000 1.371 130 I HN 0.337 nan 8.210 nan 0.000 0.602 131 P HA -0.088 nan 4.420 nan 0.000 0.217 131 P C -0.085 177.165 177.300 -0.084 0.000 1.151 131 P CA 1.225 64.263 63.100 -0.103 0.000 0.828 131 P CB 0.044 31.739 31.700 -0.010 0.000 0.788 132 K N 1.369 121.718 120.400 -0.085 0.000 2.412 132 K HA 0.062 4.441 4.320 0.099 0.000 0.284 132 K C 0.151 176.705 176.600 -0.076 0.000 1.046 132 K CA 0.208 56.461 56.287 -0.057 0.000 0.999 132 K CB -0.198 32.282 32.500 -0.033 0.000 0.941 132 K HN 0.166 nan 8.250 nan 0.000 0.474 133 Q N 3.879 123.641 119.800 -0.062 0.000 2.379 133 Q HA 0.514 4.913 4.340 0.099 0.000 0.278 133 Q C -1.262 174.704 176.000 -0.057 0.000 1.068 133 Q CA -1.054 54.709 55.803 -0.065 0.000 0.816 133 Q CB 1.461 30.158 28.738 -0.068 0.000 1.387 133 Q HN 0.361 nan 8.270 nan 0.000 0.413 134 L N 1.268 122.455 121.223 -0.061 0.000 2.354 134 L HA 0.744 5.143 4.340 0.099 0.000 0.269 134 L C -0.926 175.910 176.870 -0.058 0.000 1.005 134 L CA -1.372 53.430 54.840 -0.063 0.000 0.819 134 L CB 2.470 44.484 42.059 -0.075 0.000 1.311 134 L HN 0.484 nan 8.230 nan 0.000 0.423 135 V N 3.878 123.760 119.914 -0.053 0.000 2.407 135 V HA 0.425 4.604 4.120 0.099 0.000 0.291 135 V C -0.199 175.884 176.094 -0.017 0.000 1.018 135 V CA -0.420 61.861 62.300 -0.031 0.000 0.842 135 V CB 1.836 33.651 31.823 -0.014 0.000 0.996 135 V HN 0.465 nan 8.190 nan 0.000 0.426 136 L N 4.072 125.296 121.223 0.002 0.000 2.307 136 L HA 0.671 5.070 4.340 0.099 0.000 0.284 136 L C -0.565 176.399 176.870 0.158 0.000 1.023 136 L CA -0.691 54.201 54.840 0.086 0.000 0.810 136 L CB 1.582 43.658 42.059 0.028 0.000 1.231 136 L HN 0.463 nan 8.230 nan 0.000 0.423 137 D N 3.196 123.770 120.400 0.291 0.000 2.277 137 D HA 0.263 4.962 4.640 0.099 0.000 0.250 137 D C -1.656 174.649 176.300 0.009 0.000 1.032 137 D CA -1.825 52.223 54.000 0.079 0.000 0.947 137 D CB 1.534 42.332 40.800 -0.003 0.000 1.159 137 D HN 0.201 nan 8.370 nan 0.000 0.460 138 P HA -0.172 nan 4.420 nan 0.000 0.218 138 P C 1.530 178.783 177.300 -0.079 0.000 1.146 138 P CA 0.683 63.765 63.100 -0.030 0.000 0.820 138 P CB 0.321 32.007 31.700 -0.023 0.000 0.778 139 V N -0.411 119.399 119.914 -0.175 0.000 2.252 139 V HA -0.286 3.893 4.120 0.099 0.000 0.249 139 V C 1.820 177.769 176.094 -0.242 0.000 1.056 139 V CA 2.200 64.343 62.300 -0.262 0.000 1.022 139 V CB -1.550 30.012 31.823 -0.435 0.000 0.641 139 V HN 0.306 nan 8.190 nan 0.000 0.445 140 H N -1.050 117.998 119.070 -0.037 0.000 2.563 140 H HA 0.168 4.783 4.556 0.098 0.000 0.272 140 H C 0.120 175.408 175.328 -0.068 0.000 1.005 140 H CA 0.016 56.031 56.048 -0.055 0.000 1.171 140 H CB -0.070 29.655 29.762 -0.061 0.000 1.351 140 H HN 0.243 nan 8.280 nan 0.000 0.602 141 I N 0.960 121.540 120.570 0.018 0.000 2.389 141 I HA 0.029 4.258 4.170 0.099 0.000 0.288 141 I C 0.286 176.397 176.117 -0.010 0.000 0.999 141 I CA -0.428 60.872 61.300 0.000 0.000 1.129 141 I CB 1.809 39.813 38.000 0.006 0.000 1.288 141 I HN 0.109 nan 8.210 nan 0.000 0.444 142 D N 5.472 125.865 120.400 -0.011 0.000 2.336 142 D HA -0.001 4.698 4.640 0.099 0.000 0.228 142 D C 1.794 178.098 176.300 0.006 0.000 1.120 142 D CA -0.131 53.866 54.000 -0.006 0.000 0.839 142 D CB 0.393 41.188 40.800 -0.007 0.000 0.932 142 D HN 0.430 nan 8.370 nan 0.000 0.509 143 V N 0.799 120.720 119.914 0.011 0.000 1.413 143 V HA -0.493 3.686 4.120 0.099 0.000 0.120 143 V C 1.864 177.974 176.094 0.026 0.000 1.117 143 V CA 3.114 65.428 62.300 0.023 0.000 2.647 143 V CB -0.806 31.033 31.823 0.026 0.000 0.775 143 V HN 0.399 nan 8.190 nan 0.000 0.416 144 E N -0.591 119.622 120.200 0.021 0.000 2.058 144 E HA -0.238 4.171 4.350 0.099 0.000 0.194 144 E C 1.684 178.297 176.600 0.022 0.000 0.997 144 E CA 1.635 58.047 56.400 0.021 0.000 0.801 144 E CB -0.279 29.430 29.700 0.015 0.000 0.746 144 E HN 0.830 nan 8.360 nan 0.000 0.450 145 N N -0.128 118.583 118.700 0.019 0.000 2.571 145 N HA 0.018 4.817 4.740 0.099 0.000 0.189 145 N C -0.055 175.472 175.510 0.028 0.000 1.154 145 N CA 0.824 53.887 53.050 0.021 0.000 0.907 145 N CB 0.320 38.817 38.487 0.017 0.000 0.977 145 N HN 0.170 nan 8.380 nan 0.000 0.449 146 A N -0.730 122.108 122.820 0.030 0.000 2.610 146 A HA -0.184 4.196 4.320 0.099 0.000 0.299 146 A C 0.269 177.881 177.584 0.047 0.000 1.487 146 A CA 1.267 53.327 52.037 0.039 0.000 0.743 146 A CB -1.985 17.041 19.000 0.043 0.000 1.070 146 A HN 0.240 nan 8.150 nan 0.000 0.439 147 T N -1.525 113.047 114.554 0.029 0.000 2.769 147 T HA 0.512 4.922 4.350 0.099 0.000 0.306 147 T C -0.083 174.587 174.700 -0.051 0.000 1.400 147 T CA 0.087 62.199 62.100 0.021 0.000 1.007 147 T CB 1.567 70.462 68.868 0.044 0.000 1.392 147 T HN 0.922 nan 8.240 nan 0.000 0.500 148 V N 1.841 121.652 119.914 -0.172 0.000 2.785 148 V HA 0.711 4.891 4.120 0.099 0.000 0.300 148 V C 0.964 176.961 176.094 -0.161 0.000 1.062 148 V CA -0.528 61.623 62.300 -0.248 0.000 1.029 148 V CB 1.346 32.811 31.823 -0.598 0.000 1.024 148 V HN 1.128 nan 8.190 nan 0.000 0.477 149 A N 2.530 125.301 122.820 -0.081 0.000 2.366 149 A HA 0.250 4.630 4.320 0.099 0.000 0.250 149 A C 1.161 178.718 177.584 -0.045 0.000 1.099 149 A CA -0.073 51.947 52.037 -0.028 0.000 0.794 149 A CB 0.090 19.114 19.000 0.041 0.000 1.056 149 A HN 0.894 nan 8.150 nan 0.000 0.499 150 E N 0.851 121.044 120.200 -0.010 0.000 2.051 150 E HA -0.154 4.255 4.350 0.099 0.000 0.189 150 E C 1.662 178.265 176.600 0.006 0.000 0.979 150 E CA 1.278 57.677 56.400 -0.003 0.000 0.803 150 E CB -0.456 29.250 29.700 0.010 0.000 0.761 150 E HN 0.857 nan 8.360 nan 0.000 0.451 151 N N 1.314 120.030 118.700 0.026 0.000 2.348 151 N HA -0.183 4.616 4.740 0.099 0.000 0.185 151 N C 1.647 177.158 175.510 0.001 0.000 1.019 151 N CA 0.896 53.965 53.050 0.032 0.000 0.880 151 N CB -0.375 38.151 38.487 0.065 0.000 0.965 151 N HN 0.237 nan 8.380 nan 0.000 0.437 152 I N -0.807 119.745 120.570 -0.030 0.000 4.018 152 I HA 0.110 4.340 4.170 0.099 0.000 0.337 152 I C 1.355 177.418 176.117 -0.091 0.000 1.327 152 I CA -0.100 61.124 61.300 -0.126 0.000 1.100 152 I CB 0.201 38.022 38.000 -0.298 0.000 1.025 152 I HN -0.044 nan 8.210 nan 0.000 0.396 153 K N 0.546 120.917 120.400 -0.048 0.000 2.148 153 K HA -0.121 4.258 4.320 0.099 0.000 0.204 153 K C 1.704 178.350 176.600 0.076 0.000 1.050 153 K CA 0.847 57.146 56.287 0.020 0.000 0.942 153 K CB 0.087 32.621 32.500 0.057 0.000 0.724 153 K HN 0.273 nan 8.250 nan 0.000 0.446 154 E N 0.744 120.968 120.200 0.041 0.000 2.047 154 E HA -0.116 4.294 4.350 0.099 0.000 0.191 154 E C 2.121 178.742 176.600 0.035 0.000 0.987 154 E CA 1.064 57.491 56.400 0.046 0.000 0.799 154 E CB -0.028 29.689 29.700 0.028 0.000 0.752 154 E HN 0.152 nan 8.360 nan 0.000 0.449 155 S N 1.273 116.972 115.700 -0.002 0.000 2.365 155 S HA -0.184 4.345 4.470 0.099 0.000 0.225 155 S C 2.180 176.777 174.600 -0.005 0.000 1.039 155 S CA 1.247 59.434 58.200 -0.022 0.000 1.033 155 S CB -0.375 62.779 63.200 -0.077 0.000 0.887 155 S HN 0.233 nan 8.310 nan 0.000 0.447 156 I N 1.694 122.272 120.570 0.013 0.000 2.179 156 I HA -0.225 4.004 4.170 0.099 0.000 0.242 156 I C 2.596 178.752 176.117 0.064 0.000 1.088 156 I CA 1.331 62.656 61.300 0.042 0.000 1.357 156 I CB -0.402 37.669 38.000 0.119 0.000 1.051 156 I HN 0.295 nan 8.210 nan 0.000 0.409 157 K N 1.590 122.074 120.400 0.140 0.000 2.059 157 K HA -0.271 4.108 4.320 0.099 0.000 0.212 157 K C 1.904 178.558 176.600 0.090 0.000 1.050 157 K CA 2.103 58.501 56.287 0.186 0.000 0.927 157 K CB -0.155 32.454 32.500 0.183 0.000 0.714 157 K HN 0.366 nan 8.250 nan 0.000 0.447 158 E N 0.488 120.722 120.200 0.057 0.000 2.085 158 E HA -0.218 4.191 4.350 0.099 0.000 0.194 158 E C 2.111 178.721 176.600 0.017 0.000 0.994 158 E CA 1.283 57.705 56.400 0.037 0.000 0.801 158 E CB -0.145 29.571 29.700 0.026 0.000 0.743 158 E HN 0.261 nan 8.360 nan 0.000 0.453 159 L N 0.535 121.753 121.223 -0.008 0.000 2.027 159 L HA -0.157 4.242 4.340 0.099 0.000 0.206 159 L C 2.231 179.062 176.870 -0.065 0.000 1.074 159 L CA 1.264 56.083 54.840 -0.035 0.000 0.745 159 L CB -0.131 41.897 42.059 -0.052 0.000 0.898 159 L HN -0.054 nan 8.230 nan 0.000 0.433 160 V N -0.469 119.368 119.914 -0.129 0.000 2.358 160 V HA -0.246 3.934 4.120 0.099 0.000 0.246 160 V C 2.436 178.457 176.094 -0.121 0.000 1.047 160 V CA 1.923 64.077 62.300 -0.244 0.000 1.035 160 V CB -0.720 30.699 31.823 -0.673 0.000 0.658 160 V HN 0.476 nan 8.190 nan 0.000 0.452 161 E N 0.017 120.197 120.200 -0.034 0.000 2.077 161 E HA -0.279 4.130 4.350 0.099 0.000 0.193 161 E C 2.280 178.912 176.600 0.052 0.000 0.989 161 E CA 1.498 57.919 56.400 0.035 0.000 0.800 161 E CB -0.099 29.640 29.700 0.066 0.000 0.746 161 E HN 0.719 nan 8.360 nan 0.000 0.452 162 E N 0.697 120.936 120.200 0.064 0.000 2.106 162 E HA -0.187 4.222 4.350 0.099 0.000 0.192 162 E C 2.140 178.875 176.600 0.224 0.000 0.984 162 E CA 0.420 56.905 56.400 0.143 0.000 0.806 162 E CB 0.057 29.843 29.700 0.144 0.000 0.750 162 E HN 0.102 nan 8.360 nan 0.000 0.458 163 L N 0.763 122.048 121.223 0.103 0.000 2.083 163 L HA -0.128 4.271 4.340 0.099 0.000 0.209 163 L C 2.159 179.101 176.870 0.121 0.000 1.083 163 L CA 1.785 56.678 54.840 0.088 0.000 0.752 163 L CB -0.609 41.439 42.059 -0.018 0.000 0.899 163 L HN 0.014 nan 8.230 nan 0.000 0.433 164 S N -0.219 115.523 115.700 0.070 0.000 2.353 164 S HA -0.290 4.239 4.470 0.099 0.000 0.222 164 S C 1.964 176.610 174.600 0.076 0.000 1.035 164 S CA 1.940 60.176 58.200 0.060 0.000 1.025 164 S CB -0.573 62.653 63.200 0.043 0.000 0.902 164 S HN 0.667 nan 8.310 nan 0.000 0.440 165 M N 0.311 119.956 119.600 0.075 0.000 2.082 165 M HA -0.192 4.348 4.480 0.099 0.000 0.258 165 M C 1.737 178.030 176.300 -0.012 0.000 1.069 165 M CA 1.869 57.176 55.300 0.013 0.000 1.102 165 M CB -0.413 32.174 32.600 -0.021 0.000 1.336 165 M HN 0.274 nan 8.290 nan 0.000 0.404 166 F N 0.725 120.676 119.950 0.002 0.000 2.134 166 F HA -0.119 4.468 4.527 0.098 0.000 0.299 166 F C 2.717 178.524 175.800 0.010 0.000 1.097 166 F CA 1.664 59.669 58.000 0.008 0.000 1.264 166 F CB -0.796 38.211 39.000 0.010 0.000 1.001 166 F HN 0.313 nan 8.300 nan 0.000 0.479 167 A N 0.081 123.016 122.820 0.191 0.000 1.883 167 A HA -0.254 4.125 4.320 0.099 0.000 0.217 167 A C 2.189 179.809 177.584 0.060 0.000 1.186 167 A CA 1.988 54.090 52.037 0.109 0.000 0.624 167 A CB -0.646 18.399 19.000 0.075 0.000 0.822 167 A HN 0.359 nan 8.150 nan 0.000 0.444 168 K N -0.654 119.767 120.400 0.035 0.000 2.148 168 K HA 0.067 4.446 4.320 0.099 0.000 0.204 168 K C 1.872 178.463 176.600 -0.017 0.000 1.050 168 K CA 0.902 57.191 56.287 0.004 0.000 0.942 168 K CB -0.205 32.291 32.500 -0.006 0.000 0.724 168 K HN 0.511 nan 8.250 nan 0.000 0.446 169 A N 0.713 123.512 122.820 -0.035 0.000 3.513 169 A HA 0.597 4.976 4.320 0.099 0.000 0.195 169 A C 0.739 178.309 177.584 -0.023 0.000 2.063 169 A CA 0.621 52.623 52.037 -0.060 0.000 1.375 169 A CB -0.489 18.430 19.000 -0.134 0.000 1.204 169 A HN 0.328 nan 8.150 nan 0.000 0.385 170 G N 0.000 108.793 108.800 -0.011 0.000 5.446 170 G HA2 0.000 4.019 3.960 0.099 0.000 0.244 170 G HA3 0.000 4.019 3.960 0.099 0.000 0.244 170 G CA 0.000 45.137 45.100 0.062 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925