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 3f65_1_H DATA FIRST_RESID 1 DATA SEQUENCE SLAVDQTRYI FRGDEDALTI TVTNNDKERT FGGQAWVDNI VEKDTRPTFV DATA SEQUENCE VTPSFFKVKP NGQQTLRIIM ASDHLPKDKE SVYWLNLQDI PPALEGSGIA DATA SEQUENCE VALRTKLKLF YRPKALLEGR KGAEEGIXXX XXXXXXXXXV NTTPYIFAXX DATA SEQUENCE XXXXXXXXXX XXXXXXXQKL LMFMPGDXXX XXXXXXXXXS LNXXGELQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.247 174.600 -0.589 0.000 1.055 1 S CA 0.000 57.537 58.200 -1.105 0.000 1.107 1 S CB 0.000 62.911 63.200 -0.482 0.000 0.593 2 L N 1.909 122.873 121.223 -0.431 0.000 2.334 2 L HA 0.829 5.170 4.340 0.001 0.000 0.277 2 L C 0.275 177.098 176.870 -0.078 0.000 1.075 2 L CA -0.314 54.431 54.840 -0.157 0.000 0.804 2 L CB 1.178 43.217 42.059 -0.033 0.000 1.174 2 L HN 0.825 nan 8.230 nan 0.000 0.438 3 A N 2.571 125.375 122.820 -0.026 0.000 2.566 3 A HA 0.856 5.177 4.320 0.001 0.000 0.292 3 A C -0.864 176.743 177.584 0.038 0.000 1.112 3 A CA -0.536 51.502 52.037 0.001 0.000 0.707 3 A CB 2.089 21.082 19.000 -0.011 0.000 1.302 3 A HN 0.489 nan 8.150 nan 0.000 0.409 4 V N -1.281 118.672 119.914 0.065 0.000 3.046 4 V HA 0.572 4.692 4.120 0.001 0.000 0.316 4 V C 0.555 176.721 176.094 0.119 0.000 1.104 4 V CA -0.073 62.296 62.300 0.114 0.000 1.006 4 V CB 1.825 33.762 31.823 0.190 0.000 1.058 4 V HN 0.936 nan 8.190 nan 0.000 0.440 5 D N 0.494 120.991 120.400 0.161 0.000 2.178 5 D HA -0.075 4.565 4.640 0.001 0.000 0.202 5 D C 0.637 176.955 176.300 0.030 0.000 0.974 5 D CA 1.036 55.096 54.000 0.098 0.000 0.841 5 D CB 0.307 41.170 40.800 0.106 0.000 0.953 5 D HN 0.799 nan 8.370 nan 0.000 0.478 6 Q N -0.929 118.860 119.800 -0.019 0.000 2.873 6 Q HA 0.423 4.764 4.340 0.001 0.000 0.297 6 Q C 0.596 176.477 176.000 -0.197 0.000 1.064 6 Q CA -0.407 55.256 55.803 -0.233 0.000 0.816 6 Q CB 1.602 29.997 28.738 -0.571 0.000 1.481 6 Q HN 0.087 nan 8.270 nan 0.000 0.488 7 T N -3.017 111.420 114.554 -0.195 0.000 3.001 7 T HA 0.221 4.572 4.350 0.001 0.000 0.251 7 T C 0.323 174.990 174.700 -0.053 0.000 1.040 7 T CA -0.214 61.843 62.100 -0.073 0.000 0.985 7 T CB 0.241 69.096 68.868 -0.022 0.000 1.011 7 T HN 0.573 nan 8.240 nan 0.000 0.509 8 R N -0.595 119.793 120.500 -0.188 0.000 2.710 8 R HA 0.602 4.943 4.340 0.001 0.000 0.270 8 R C -2.135 173.997 176.300 -0.281 0.000 1.021 8 R CA -0.923 55.149 56.100 -0.046 0.000 0.889 8 R CB 0.982 31.382 30.300 0.168 0.000 1.243 8 R HN 0.201 nan 8.270 nan 0.000 0.464 9 Y N 0.419 120.815 120.300 0.161 0.000 2.545 9 Y HA 0.586 5.137 4.550 0.001 0.000 0.348 9 Y C -0.095 175.930 175.900 0.207 0.000 1.002 9 Y CA -0.982 57.196 58.100 0.129 0.000 1.039 9 Y CB 2.723 41.221 38.460 0.064 0.000 1.271 9 Y HN 0.395 nan 8.280 nan 0.000 0.467 10 I N 3.074 123.827 120.570 0.305 0.000 2.411 10 I HA 0.178 4.349 4.170 0.001 0.000 0.284 10 I C -1.185 175.052 176.117 0.199 0.000 1.012 10 I CA -0.595 60.854 61.300 0.250 0.000 1.119 10 I CB 1.152 39.223 38.000 0.118 0.000 1.261 10 I HN 0.454 nan 8.210 nan 0.000 0.448 11 F N 7.782 127.782 119.950 0.084 0.000 2.434 11 F HA 0.308 4.835 4.527 0.001 0.000 0.358 11 F C 0.978 176.796 175.800 0.029 0.000 1.136 11 F CA -0.508 57.534 58.000 0.071 0.000 1.157 11 F CB 0.247 39.291 39.000 0.074 0.000 1.167 11 F HN 0.408 nan 8.300 nan 0.000 0.539 12 R N 3.625 124.041 120.500 -0.141 0.000 2.390 12 R HA 0.393 4.734 4.340 0.001 0.000 0.291 12 R C 1.027 177.274 176.300 -0.089 0.000 1.070 12 R CA -0.043 55.987 56.100 -0.118 0.000 1.014 12 R CB 0.595 30.826 30.300 -0.115 0.000 1.007 12 R HN 0.760 nan 8.270 nan 0.000 0.466 13 G N 1.753 110.495 108.800 -0.097 0.000 2.509 13 G HA2 -0.245 3.716 3.960 0.001 0.000 0.218 13 G HA3 -0.245 3.716 3.960 0.001 0.000 0.218 13 G C 0.602 175.544 174.900 0.069 0.000 1.124 13 G CA 0.463 45.581 45.100 0.030 0.000 0.776 13 G HN 0.876 nan 8.290 nan 0.000 0.547 14 D N -0.138 120.261 120.400 -0.001 0.000 2.325 14 D HA 0.087 4.727 4.640 0.001 0.000 0.225 14 D C 0.460 176.752 176.300 -0.014 0.000 1.096 14 D CA 0.021 54.022 54.000 0.002 0.000 0.844 14 D CB 0.141 40.933 40.800 -0.013 0.000 0.925 14 D HN 0.348 nan 8.370 nan 0.000 0.513 15 E N -0.465 119.712 120.200 -0.038 0.000 2.392 15 E HA 0.222 4.572 4.350 0.001 0.000 0.269 15 E C -0.250 176.331 176.600 -0.031 0.000 0.924 15 E CA -0.776 55.577 56.400 -0.078 0.000 0.784 15 E CB 1.666 31.260 29.700 -0.177 0.000 1.292 15 E HN -0.191 nan 8.360 nan 0.000 0.447 16 D N -0.198 120.197 120.400 -0.009 0.000 2.346 16 D HA 0.194 4.834 4.640 0.001 0.000 0.206 16 D C -0.068 176.311 176.300 0.131 0.000 1.001 16 D CA 0.492 54.546 54.000 0.090 0.000 0.871 16 D CB 0.802 41.641 40.800 0.066 0.000 0.943 16 D HN 0.357 nan 8.370 nan 0.000 0.518 17 A N 0.191 122.984 122.820 -0.045 0.000 2.606 17 A HA 0.624 4.944 4.320 0.001 0.000 0.293 17 A C -1.794 175.657 177.584 -0.221 0.000 1.082 17 A CA -0.597 51.438 52.037 -0.002 0.000 0.685 17 A CB 1.546 20.576 19.000 0.050 0.000 1.284 17 A HN 0.083 nan 8.150 nan 0.000 0.408 18 L N 1.311 122.485 121.223 -0.082 0.000 2.356 18 L HA 0.624 4.965 4.340 0.001 0.000 0.277 18 L C -0.851 175.992 176.870 -0.045 0.000 0.996 18 L CA -0.241 54.533 54.840 -0.110 0.000 0.822 18 L CB 2.022 44.059 42.059 -0.036 0.000 1.256 18 L HN 0.800 nan 8.230 nan 0.000 0.413 19 T N 5.518 120.036 114.554 -0.060 0.000 2.767 19 T HA 0.526 4.876 4.350 0.001 0.000 0.284 19 T C -0.290 174.358 174.700 -0.087 0.000 0.973 19 T CA -0.178 61.884 62.100 -0.063 0.000 0.996 19 T CB 1.148 69.989 68.868 -0.044 0.000 0.927 19 T HN 0.276 nan 8.240 nan 0.000 0.456 20 I N 2.665 123.146 120.570 -0.149 0.000 2.441 20 I HA 0.398 4.568 4.170 0.001 0.000 0.295 20 I C 0.543 176.599 176.117 -0.102 0.000 0.994 20 I CA -0.314 60.874 61.300 -0.186 0.000 1.144 20 I CB 2.127 39.884 38.000 -0.405 0.000 1.314 20 I HN 0.500 nan 8.210 nan 0.000 0.445 21 T N 6.539 121.074 114.554 -0.031 0.000 2.770 21 T HA 0.647 4.998 4.350 0.001 0.000 0.283 21 T C -0.814 173.882 174.700 -0.007 0.000 0.988 21 T CA -0.604 61.478 62.100 -0.030 0.000 0.957 21 T CB 0.656 69.519 68.868 -0.008 0.000 0.930 21 T HN 0.481 nan 8.240 nan 0.000 0.443 22 V N 4.070 123.966 119.914 -0.029 0.000 2.483 22 V HA 0.943 5.063 4.120 0.001 0.000 0.295 22 V C -0.080 176.026 176.094 0.021 0.000 1.035 22 V CA -0.326 61.981 62.300 0.012 0.000 0.896 22 V CB 1.336 33.185 31.823 0.043 0.000 0.986 22 V HN 1.086 nan 8.190 nan 0.000 0.447 23 T N 1.704 116.274 114.554 0.027 0.000 2.887 23 T HA 0.481 4.831 4.350 0.001 0.000 0.288 23 T C -0.421 174.287 174.700 0.014 0.000 1.021 23 T CA -0.647 61.467 62.100 0.023 0.000 1.000 23 T CB 1.514 70.391 68.868 0.015 0.000 1.034 23 T HN 0.874 nan 8.240 nan 0.000 0.467 24 N N 1.970 120.686 118.700 0.027 0.000 2.422 24 N HA 0.206 4.946 4.740 0.001 0.000 0.264 24 N C 0.818 176.324 175.510 -0.006 0.000 1.063 24 N CA -0.297 52.758 53.050 0.009 0.000 0.959 24 N CB 0.740 39.285 38.487 0.096 0.000 1.087 24 N HN 0.818 nan 8.380 nan 0.000 0.483 25 N N 2.299 120.957 118.700 -0.069 0.000 2.051 25 N HA -0.155 4.586 4.740 0.001 0.000 0.192 25 N C -0.412 175.106 175.510 0.014 0.000 1.049 25 N CA 0.598 53.623 53.050 -0.042 0.000 0.845 25 N CB -0.098 38.337 38.487 -0.087 0.000 1.031 25 N HN 0.638 nan 8.380 nan 0.000 0.425 26 D N 1.038 121.465 120.400 0.046 0.000 2.662 26 D HA -0.103 4.537 4.640 0.001 0.000 0.233 26 D C 0.539 176.915 176.300 0.127 0.000 1.129 26 D CA 0.546 54.640 54.000 0.157 0.000 0.851 26 D CB 1.007 42.063 40.800 0.427 0.000 1.152 26 D HN 0.286 nan 8.370 nan 0.000 0.507 27 K N 2.656 123.108 120.400 0.087 0.000 2.444 27 K HA 0.158 4.479 4.320 0.001 0.000 0.193 27 K C 1.564 178.200 176.600 0.060 0.000 1.024 27 K CA 1.318 57.643 56.287 0.063 0.000 1.077 27 K CB -0.187 32.339 32.500 0.043 0.000 0.833 27 K HN 0.662 nan 8.250 nan 0.000 0.517 28 E N -0.748 119.493 120.200 0.070 0.000 2.500 28 E HA 0.381 4.732 4.350 0.001 0.000 0.217 28 E C 1.149 177.771 176.600 0.036 0.000 0.848 28 E CA 0.496 56.924 56.400 0.045 0.000 1.217 28 E CB 0.205 29.925 29.700 0.034 0.000 1.217 28 E HN 0.743 nan 8.360 nan 0.000 0.573 29 R N 0.977 121.512 120.500 0.059 0.000 2.514 29 R HA 0.687 5.028 4.340 0.001 0.000 0.301 29 R C 0.463 176.770 176.300 0.012 0.000 0.962 29 R CA 0.009 56.097 56.100 -0.019 0.000 0.882 29 R CB 0.100 30.330 30.300 -0.117 0.000 1.143 29 R HN 0.539 nan 8.270 nan 0.000 0.452 30 T N -0.574 113.945 114.554 -0.058 0.000 2.884 30 T HA 0.657 5.008 4.350 0.001 0.000 0.298 30 T C -0.417 174.206 174.700 -0.128 0.000 0.998 30 T CA -0.191 61.906 62.100 -0.004 0.000 1.124 30 T CB 0.097 68.955 68.868 -0.016 0.000 0.931 30 T HN 0.346 nan 8.240 nan 0.000 0.531 31 F N 1.212 121.159 119.950 -0.006 0.000 2.469 31 F HA 0.610 5.137 4.527 0.001 0.000 0.332 31 F C 1.100 176.856 175.800 -0.074 0.000 1.103 31 F CA -0.571 57.415 58.000 -0.023 0.000 0.979 31 F CB 1.848 40.848 39.000 -0.001 0.000 1.137 31 F HN 0.989 nan 8.300 nan 0.000 0.463 32 G N 0.819 109.635 108.800 0.027 0.000 2.539 32 G HA2 0.510 4.470 3.960 0.001 0.000 0.258 32 G HA3 0.510 4.470 3.960 0.001 0.000 0.258 32 G C -0.465 174.308 174.900 -0.212 0.000 1.202 32 G CA -0.336 44.670 45.100 -0.156 0.000 0.851 32 G HN 0.936 nan 8.290 nan 0.000 0.556 33 G N -0.731 107.669 108.800 -0.667 0.000 2.719 33 G HA2 0.555 4.516 3.960 0.001 0.000 0.298 33 G HA3 0.555 4.516 3.960 0.001 0.000 0.298 33 G C -1.355 173.004 174.900 -0.902 0.000 1.411 33 G CA -0.474 44.069 45.100 -0.929 0.000 0.991 33 G HN 0.685 nan 8.290 nan 0.000 0.509 34 Q N 0.234 119.925 119.800 -0.181 0.000 2.323 34 Q HA 0.703 5.043 4.340 0.001 0.000 0.271 34 Q C -1.007 175.264 176.000 0.452 0.000 1.048 34 Q CA -0.815 55.130 55.803 0.237 0.000 0.792 34 Q CB 2.226 31.177 28.738 0.354 0.000 1.280 34 Q HN 0.938 nan 8.270 nan 0.000 0.441 35 A N 3.351 126.508 122.820 0.561 0.000 2.435 35 A HA 0.925 5.246 4.320 0.001 0.000 0.304 35 A C -1.925 175.991 177.584 0.555 0.000 1.064 35 A CA -0.505 51.795 52.037 0.438 0.000 0.727 35 A CB 0.858 20.056 19.000 0.330 0.000 1.284 35 A HN 0.847 nan 8.150 nan 0.000 0.415 36 W N -0.376 121.002 121.300 0.131 0.000 3.057 36 W HA 0.602 5.262 4.660 0.001 0.000 0.328 36 W C -2.452 174.138 176.519 0.119 0.000 1.232 36 W CA -0.946 56.466 57.345 0.112 0.000 1.187 36 W CB 0.550 30.068 29.460 0.097 0.000 1.417 36 W HN 0.521 nan 8.180 nan 0.000 0.569 37 V N 2.648 122.704 119.914 0.236 0.000 2.448 37 V HA 0.344 4.465 4.120 0.001 0.000 0.295 37 V C -0.867 175.418 176.094 0.319 0.000 1.025 37 V CA -0.491 61.903 62.300 0.156 0.000 0.859 37 V CB 1.387 33.292 31.823 0.136 0.000 0.988 37 V HN 0.501 nan 8.190 nan 0.000 0.431 38 D N 3.119 123.715 120.400 0.327 0.000 2.198 38 D HA 0.334 4.975 4.640 0.001 0.000 0.245 38 D C -0.046 176.484 176.300 0.382 0.000 1.079 38 D CA -0.335 53.901 54.000 0.392 0.000 0.854 38 D CB 1.147 42.211 40.800 0.441 0.000 1.148 38 D HN 0.419 nan 8.370 nan 0.000 0.456 39 N N 1.506 120.412 118.700 0.343 0.000 2.415 39 N HA 0.161 4.901 4.740 0.001 0.000 0.248 39 N C 0.948 176.545 175.510 0.145 0.000 1.271 39 N CA 0.081 53.317 53.050 0.310 0.000 0.913 39 N CB 1.443 40.075 38.487 0.242 0.000 1.129 39 N HN 0.424 nan 8.380 nan 0.000 0.444 40 I N -0.143 120.404 120.570 -0.038 0.000 3.669 40 I HA -0.020 4.150 4.170 0.001 0.000 0.255 40 I C 1.750 177.834 176.117 -0.056 0.000 1.144 40 I CA 0.131 61.389 61.300 -0.069 0.000 1.447 40 I CB -0.070 37.765 38.000 -0.275 0.000 1.622 40 I HN 0.148 nan 8.210 nan 0.000 0.435 41 V N 0.879 120.719 119.914 -0.123 0.000 2.453 41 V HA -0.109 4.011 4.120 0.001 0.000 0.247 41 V C 0.430 176.516 176.094 -0.014 0.000 1.048 41 V CA 1.166 63.427 62.300 -0.066 0.000 1.049 41 V CB -0.697 31.072 31.823 -0.089 0.000 0.672 41 V HN 0.311 nan 8.190 nan 0.000 0.457 42 E N 0.473 120.682 120.200 0.015 0.000 2.376 42 E HA 0.300 4.650 4.350 0.001 0.000 0.266 42 E C 1.230 177.844 176.600 0.025 0.000 1.009 42 E CA 0.641 57.061 56.400 0.032 0.000 0.902 42 E CB 0.650 30.395 29.700 0.074 0.000 0.972 42 E HN 0.349 nan 8.360 nan 0.000 0.439 43 K N 2.967 123.370 120.400 0.005 0.000 2.103 43 K HA -0.082 4.238 4.320 0.001 0.000 0.204 43 K C 0.819 177.424 176.600 0.007 0.000 1.052 43 K CA 1.308 57.600 56.287 0.008 0.000 0.945 43 K CB -0.424 32.075 32.500 -0.002 0.000 0.722 43 K HN 0.612 nan 8.250 nan 0.000 0.443 44 D N -0.220 120.171 120.400 -0.015 0.000 2.478 44 D HA -0.040 4.600 4.640 0.001 0.000 0.234 44 D C 0.966 177.272 176.300 0.009 0.000 1.154 44 D CA 1.032 55.018 54.000 -0.023 0.000 0.874 44 D CB 1.442 42.198 40.800 -0.074 0.000 1.198 44 D HN 0.256 nan 8.370 nan 0.000 0.455 45 T N 2.296 116.854 114.554 0.007 0.000 3.065 45 T HA -0.027 4.324 4.350 0.001 0.000 0.252 45 T C 0.989 175.703 174.700 0.025 0.000 1.099 45 T CA -0.133 61.984 62.100 0.028 0.000 1.063 45 T CB -0.023 68.854 68.868 0.015 0.000 0.948 45 T HN 0.372 nan 8.240 nan 0.000 0.506 46 R N 2.454 122.953 120.500 -0.003 0.000 2.488 46 R HA 0.059 4.400 4.340 0.001 0.000 0.317 46 R C -2.603 173.703 176.300 0.010 0.000 0.941 46 R CA -1.059 55.034 56.100 -0.012 0.000 1.076 46 R CB 0.098 30.371 30.300 -0.046 0.000 0.917 46 R HN 0.192 nan 8.270 nan 0.000 0.407 47 P HA 0.018 nan 4.420 nan 0.000 0.267 47 P C -0.133 177.142 177.300 -0.041 0.000 1.209 47 P CA 0.067 63.191 63.100 0.041 0.000 0.763 47 P CB 1.150 32.886 31.700 0.060 0.000 0.816 48 T N 1.990 116.496 114.554 -0.079 0.000 2.978 48 T HA 0.088 4.438 4.350 0.001 0.000 0.262 48 T C 0.300 174.545 174.700 -0.757 0.000 1.063 48 T CA 1.211 63.099 62.100 -0.355 0.000 1.140 48 T CB -0.260 68.369 68.868 -0.398 0.000 0.886 48 T HN 0.244 nan 8.240 nan 0.000 0.470 49 F N 0.347 120.120 119.950 -0.295 0.000 2.532 49 F HA 0.610 5.137 4.527 0.001 0.000 0.321 49 F C -0.370 175.363 175.800 -0.112 0.000 1.089 49 F CA -1.250 56.585 58.000 -0.275 0.000 0.926 49 F CB 1.591 40.375 39.000 -0.361 0.000 1.168 49 F HN -0.313 nan 8.300 nan 0.000 0.459 50 V N 3.482 123.452 119.914 0.093 0.000 2.513 50 V HA 0.569 4.689 4.120 0.001 0.000 0.299 50 V C -0.715 175.448 176.094 0.116 0.000 1.035 50 V CA -0.800 61.555 62.300 0.090 0.000 0.889 50 V CB 1.996 33.847 31.823 0.047 0.000 0.988 50 V HN 0.501 nan 8.190 nan 0.000 0.440 51 V N 3.721 123.710 119.914 0.126 0.000 2.417 51 V HA 0.576 4.697 4.120 0.001 0.000 0.291 51 V C -0.016 176.146 176.094 0.113 0.000 1.024 51 V CA -0.320 62.048 62.300 0.115 0.000 0.861 51 V CB 1.968 33.871 31.823 0.134 0.000 0.985 51 V HN 0.946 nan 8.190 nan 0.000 0.436 52 T N 6.983 121.580 114.554 0.071 0.000 2.840 52 T HA 0.487 4.837 4.350 0.001 0.000 0.287 52 T C -2.768 171.930 174.700 -0.002 0.000 0.991 52 T CA -1.118 61.018 62.100 0.060 0.000 0.964 52 T CB 2.130 71.029 68.868 0.051 0.000 0.954 52 T HN 0.490 nan 8.240 nan 0.000 0.438 53 P HA 0.248 nan 4.420 nan 0.000 0.278 53 P C 0.590 178.045 177.300 0.258 0.000 1.238 53 P CA -0.535 62.637 63.100 0.120 0.000 0.794 53 P CB 1.070 32.852 31.700 0.137 0.000 0.955 54 S N 1.481 117.376 115.700 0.325 0.000 2.528 54 S HA 0.157 4.627 4.470 0.001 0.000 0.219 54 S C 0.190 175.118 174.600 0.547 0.000 0.985 54 S CA -0.090 58.353 58.200 0.406 0.000 0.914 54 S CB -0.497 62.877 63.200 0.291 0.000 0.776 54 S HN 0.509 nan 8.310 nan 0.000 0.526 55 F N 1.980 122.129 119.950 0.330 0.000 2.617 55 F HA 0.616 5.143 4.527 0.001 0.000 0.325 55 F C -1.417 174.516 175.800 0.222 0.000 1.179 55 F CA -1.562 56.527 58.000 0.148 0.000 0.965 55 F CB 1.120 40.159 39.000 0.065 0.000 1.232 55 F HN 0.187 nan 8.300 nan 0.000 0.461 56 F N 1.852 121.584 119.950 -0.363 0.000 2.745 56 F HA 0.815 5.342 4.527 0.001 0.000 0.316 56 F C -1.764 173.862 175.800 -0.290 0.000 1.155 56 F CA -1.122 56.718 58.000 -0.266 0.000 0.937 56 F CB 1.252 40.205 39.000 -0.078 0.000 1.361 56 F HN 0.037 nan 8.300 nan 0.000 0.472 57 K N 0.522 120.947 120.400 0.041 0.000 2.375 57 K HA 0.852 5.172 4.320 0.001 0.000 0.249 57 K C -1.571 175.129 176.600 0.168 0.000 0.942 57 K CA -0.910 55.384 56.287 0.011 0.000 0.806 57 K CB 2.390 34.857 32.500 -0.055 0.000 1.227 57 K HN 0.672 nan 8.250 nan 0.000 0.430 58 V N 1.690 121.703 119.914 0.165 0.000 2.483 58 V HA 0.601 4.721 4.120 0.001 0.000 0.297 58 V C 0.416 176.587 176.094 0.129 0.000 1.027 58 V CA -1.255 61.145 62.300 0.167 0.000 0.855 58 V CB 1.234 33.183 31.823 0.211 0.000 0.995 58 V HN 0.984 nan 8.190 nan 0.000 0.424 59 K N 5.516 125.969 120.400 0.088 0.000 2.336 59 K HA 0.436 4.756 4.320 0.001 0.000 0.262 59 K C -2.611 174.042 176.600 0.089 0.000 0.992 59 K CA -1.153 55.176 56.287 0.070 0.000 0.927 59 K CB -0.661 31.866 32.500 0.046 0.000 0.956 59 K HN 0.596 nan 8.250 nan 0.000 0.495 60 P HA 0.051 nan 4.420 nan 0.000 0.265 60 P C -0.427 176.914 177.300 0.069 0.000 1.193 60 P CA 0.633 63.789 63.100 0.094 0.000 0.765 60 P CB 0.076 31.819 31.700 0.072 0.000 0.823 61 N N -0.978 117.763 118.700 0.068 0.000 2.815 61 N HA -0.190 4.550 4.740 0.001 0.000 0.247 61 N C 0.746 176.280 175.510 0.040 0.000 1.030 61 N CA 0.909 53.986 53.050 0.045 0.000 0.881 61 N CB -1.458 37.050 38.487 0.036 0.000 1.134 61 N HN 0.620 nan 8.380 nan 0.000 0.582 62 G N -0.531 108.300 108.800 0.051 0.000 2.557 62 G HA2 0.589 4.550 3.960 0.001 0.000 0.292 62 G HA3 0.589 4.550 3.960 0.001 0.000 0.292 62 G C -0.495 174.429 174.900 0.040 0.000 1.237 62 G CA -0.267 44.859 45.100 0.043 0.000 0.978 62 G HN 0.104 nan 8.290 nan 0.000 0.498 63 Q N -1.181 118.635 119.800 0.028 0.000 2.423 63 Q HA 0.509 4.849 4.340 0.001 0.000 0.278 63 Q C -1.430 174.565 176.000 -0.007 0.000 1.097 63 Q CA -0.795 55.016 55.803 0.013 0.000 0.809 63 Q CB 2.651 31.390 28.738 0.001 0.000 1.391 63 Q HN 0.447 nan 8.270 nan 0.000 0.428 64 Q N 0.936 120.709 119.800 -0.045 0.000 2.274 64 Q HA 0.305 4.645 4.340 0.001 0.000 0.268 64 Q C -1.482 174.412 176.000 -0.177 0.000 1.015 64 Q CA -0.450 55.274 55.803 -0.131 0.000 0.775 64 Q CB 1.856 30.458 28.738 -0.228 0.000 1.256 64 Q HN 0.689 nan 8.270 nan 0.000 0.442 65 T N 1.964 116.429 114.554 -0.148 0.000 2.869 65 T HA 0.618 4.968 4.350 0.001 0.000 0.295 65 T C 0.081 174.665 174.700 -0.193 0.000 0.987 65 T CA -0.616 61.402 62.100 -0.137 0.000 1.109 65 T CB 0.390 69.208 68.868 -0.083 0.000 0.932 65 T HN 0.534 nan 8.240 nan 0.000 0.518 66 L N 2.607 123.719 121.223 -0.185 0.000 2.317 66 L HA 0.588 4.928 4.340 0.001 0.000 0.281 66 L C 0.490 177.300 176.870 -0.101 0.000 1.024 66 L CA -1.061 53.673 54.840 -0.177 0.000 0.810 66 L CB 1.860 43.805 42.059 -0.191 0.000 1.240 66 L HN 0.643 nan 8.230 nan 0.000 0.427 67 R N 3.576 124.043 120.500 -0.055 0.000 2.288 67 R HA 0.570 4.911 4.340 0.001 0.000 0.326 67 R C -1.082 175.243 176.300 0.041 0.000 0.959 67 R CA -0.424 55.671 56.100 -0.008 0.000 0.834 67 R CB 0.860 31.163 30.300 0.003 0.000 1.157 67 R HN 0.580 nan 8.270 nan 0.000 0.470 68 I N 6.887 127.503 120.570 0.077 0.000 2.331 68 I HA 0.316 4.486 4.170 0.001 0.000 0.292 68 I C -0.016 176.297 176.117 0.327 0.000 0.998 68 I CA -0.951 60.444 61.300 0.158 0.000 1.267 68 I CB 1.319 39.389 38.000 0.116 0.000 1.386 68 I HN 0.582 nan 8.210 nan 0.000 0.476 69 I N 4.006 124.743 120.570 0.278 0.000 2.892 69 I HA 0.533 4.703 4.170 0.001 0.000 0.306 69 I C -0.645 175.550 176.117 0.131 0.000 1.078 69 I CA -0.929 60.553 61.300 0.303 0.000 1.032 69 I CB 1.969 40.075 38.000 0.176 0.000 1.229 69 I HN 0.567 nan 8.210 nan 0.000 0.435 70 M N 4.454 124.039 119.600 -0.025 0.000 2.146 70 M HA 0.530 5.011 4.480 0.001 0.000 0.352 70 M C 0.331 176.425 176.300 -0.344 0.000 1.343 70 M CA -0.118 54.887 55.300 -0.491 0.000 1.115 70 M CB 1.457 33.715 32.600 -0.571 0.000 1.657 70 M HN 0.990 nan 8.290 nan 0.000 0.471 71 A N 3.247 125.818 122.820 -0.415 0.000 2.288 71 A HA 0.193 4.514 4.320 0.001 0.000 0.216 71 A C 0.648 178.097 177.584 -0.225 0.000 1.199 71 A CA 0.077 51.974 52.037 -0.233 0.000 0.891 71 A CB 0.412 19.320 19.000 -0.153 0.000 0.923 71 A HN 0.641 nan 8.150 nan 0.000 0.500 72 S N 1.425 116.924 115.700 -0.335 0.000 2.653 72 S HA 0.285 4.755 4.470 0.001 0.000 0.272 72 S C -0.058 174.391 174.600 -0.252 0.000 1.221 72 S CA -0.448 57.649 58.200 -0.172 0.000 1.149 72 S CB 0.398 63.611 63.200 0.021 0.000 1.029 72 S HN 0.464 nan 8.310 nan 0.000 0.481 73 D N 2.784 123.081 120.400 -0.172 0.000 2.368 73 D HA -0.138 4.502 4.640 0.001 0.000 0.250 73 D C 0.865 177.080 176.300 -0.142 0.000 1.142 73 D CA 0.238 54.131 54.000 -0.179 0.000 0.925 73 D CB -0.683 40.061 40.800 -0.093 0.000 0.896 73 D HN 0.869 nan 8.370 nan 0.000 0.525 74 H N -1.237 117.738 119.070 -0.159 0.000 2.566 74 H HA 0.264 4.820 4.556 0.001 0.000 0.280 74 H C 0.260 175.530 175.328 -0.097 0.000 1.042 74 H CA -0.580 55.404 56.048 -0.106 0.000 1.168 74 H CB -0.488 29.219 29.762 -0.091 0.000 1.340 74 H HN 0.072 nan 8.280 nan 0.000 0.597 75 L N 2.171 123.107 121.223 -0.479 0.000 2.305 75 L HA 0.325 4.665 4.340 0.001 0.000 0.281 75 L C -1.842 174.963 176.870 -0.108 0.000 1.085 75 L CA -2.198 52.397 54.840 -0.408 0.000 0.813 75 L CB 0.867 42.566 42.059 -0.600 0.000 1.157 75 L HN 0.234 nan 8.230 nan 0.000 0.436 76 P HA 0.100 nan 4.420 nan 0.000 0.265 76 P C 0.252 177.600 177.300 0.080 0.000 1.193 76 P CA 0.090 63.208 63.100 0.029 0.000 0.765 76 P CB 0.588 32.304 31.700 0.027 0.000 0.823 77 K N 1.863 122.295 120.400 0.054 0.000 2.367 77 K HA -0.007 4.314 4.320 0.001 0.000 0.194 77 K C 0.874 177.479 176.600 0.008 0.000 1.027 77 K CA 1.014 57.338 56.287 0.062 0.000 1.075 77 K CB -0.514 32.017 32.500 0.051 0.000 0.845 77 K HN 0.710 nan 8.250 nan 0.000 0.529 78 D N 0.032 120.423 120.400 -0.014 0.000 2.379 78 D HA 0.020 4.660 4.640 0.001 0.000 0.208 78 D C 0.380 176.616 176.300 -0.107 0.000 1.065 78 D CA 0.230 54.197 54.000 -0.054 0.000 0.848 78 D CB 0.119 40.895 40.800 -0.040 0.000 0.949 78 D HN 0.584 nan 8.370 nan 0.000 0.509 79 K N -0.555 119.789 120.400 -0.093 0.000 2.536 79 K HA 0.414 4.734 4.320 0.001 0.000 0.269 79 K C -0.947 175.598 176.600 -0.091 0.000 0.965 79 K CA -0.854 55.343 56.287 -0.150 0.000 0.860 79 K CB 2.094 34.522 32.500 -0.122 0.000 1.423 79 K HN -0.199 nan 8.250 nan 0.000 0.438 80 E N 1.008 121.122 120.200 -0.143 0.000 2.398 80 E HA 0.132 4.482 4.350 0.001 0.000 0.263 80 E C -0.822 175.810 176.600 0.054 0.000 1.046 80 E CA 0.019 56.411 56.400 -0.014 0.000 0.908 80 E CB 0.854 30.537 29.700 -0.029 0.000 0.963 80 E HN 0.638 nan 8.360 nan 0.000 0.431 81 S N 1.104 116.904 115.700 0.166 0.000 2.667 81 S HA 0.733 5.203 4.470 0.001 0.000 0.292 81 S C -0.651 173.944 174.600 -0.009 0.000 1.126 81 S CA -0.975 57.254 58.200 0.049 0.000 0.881 81 S CB 1.528 64.745 63.200 0.028 0.000 1.132 81 S HN 0.341 nan 8.310 nan 0.000 0.492 82 V N -0.985 118.683 119.914 -0.411 0.000 3.001 82 V HA 0.830 4.951 4.120 0.001 0.000 0.314 82 V C -1.708 173.747 176.094 -1.064 0.000 1.099 82 V CA -0.930 61.004 62.300 -0.610 0.000 0.989 82 V CB 0.775 32.167 31.823 -0.719 0.000 1.040 82 V HN 0.993 nan 8.190 nan 0.000 0.434 83 Y N -0.962 119.068 120.300 -0.450 0.000 2.597 83 Y HA 0.573 5.123 4.550 0.001 0.000 0.340 83 Y C -1.137 174.497 175.900 -0.442 0.000 1.097 83 Y CA -0.890 57.007 58.100 -0.338 0.000 1.037 83 Y CB 1.814 40.211 38.460 -0.105 0.000 1.305 83 Y HN 0.719 nan 8.280 nan 0.000 0.463 84 W N 3.521 124.855 121.300 0.056 0.000 2.331 84 W HA 0.539 5.200 4.660 0.001 0.000 0.306 84 W C -0.731 175.739 176.519 -0.082 0.000 1.162 84 W CA -0.573 56.752 57.345 -0.033 0.000 1.232 84 W CB 1.036 30.477 29.460 -0.032 0.000 1.235 84 W HN 0.215 nan 8.180 nan 0.000 0.479 85 L N 5.981 127.288 121.223 0.140 0.000 2.260 85 L HA 0.371 4.711 4.340 0.001 0.000 0.289 85 L C -0.484 176.287 176.870 -0.165 0.000 1.057 85 L CA -0.054 54.760 54.840 -0.043 0.000 0.811 85 L CB -0.028 42.012 42.059 -0.031 0.000 1.184 85 L HN 0.330 nan 8.230 nan 0.000 0.429 86 N N 6.122 124.516 118.700 -0.510 0.000 2.400 86 N HA 0.395 5.135 4.740 0.001 0.000 0.288 86 N C -1.381 173.763 175.510 -0.610 0.000 1.024 86 N CA -0.414 52.173 53.050 -0.772 0.000 0.894 86 N CB 2.567 40.034 38.487 -1.699 0.000 1.173 86 N HN 0.590 nan 8.380 nan 0.000 0.487 87 L N 2.462 123.506 121.223 -0.298 0.000 2.342 87 L HA 0.296 4.636 4.340 0.001 0.000 0.276 87 L C -0.830 176.039 176.870 -0.001 0.000 0.997 87 L CA -0.592 54.206 54.840 -0.071 0.000 0.838 87 L CB 1.435 43.505 42.059 0.019 0.000 1.224 87 L HN 0.486 nan 8.230 nan 0.000 0.416 88 Q N 3.581 123.461 119.800 0.133 0.000 2.348 88 Q HA 0.297 4.637 4.340 0.001 0.000 0.265 88 Q C -0.899 175.184 176.000 0.137 0.000 0.998 88 Q CA -0.586 55.331 55.803 0.190 0.000 0.831 88 Q CB 1.486 30.454 28.738 0.383 0.000 1.251 88 Q HN 0.657 nan 8.270 nan 0.000 0.456 89 D N 2.824 123.281 120.400 0.096 0.000 2.340 89 D HA 0.403 5.043 4.640 0.001 0.000 0.251 89 D C -0.574 175.831 176.300 0.175 0.000 1.080 89 D CA -0.376 53.685 54.000 0.102 0.000 0.971 89 D CB 0.885 41.703 40.800 0.030 0.000 1.137 89 D HN 0.577 nan 8.370 nan 0.000 0.475 90 I N 0.321 121.034 120.570 0.238 0.000 2.542 90 I HA 0.239 4.409 4.170 0.001 0.000 0.278 90 I C -2.367 173.833 176.117 0.139 0.000 1.069 90 I CA -2.086 59.319 61.300 0.176 0.000 1.100 90 I CB 1.791 39.853 38.000 0.103 0.000 1.204 90 I HN 0.177 nan 8.210 nan 0.000 0.470 91 P HA 0.152 nan 4.420 nan 0.000 0.269 91 P C -2.503 174.622 177.300 -0.293 0.000 1.217 91 P CA -0.855 62.057 63.100 -0.313 0.000 0.783 91 P CB -0.415 31.278 31.700 -0.012 0.000 0.898 92 P HA 0.136 nan 4.420 nan 0.000 0.272 92 P C -0.259 176.960 177.300 -0.135 0.000 1.230 92 P CA -0.127 62.833 63.100 -0.234 0.000 0.788 92 P CB 0.153 31.704 31.700 -0.249 0.000 0.949 93 A N 2.203 124.972 122.820 -0.086 0.000 2.483 93 A HA 0.174 4.494 4.320 0.001 0.000 0.238 93 A C 0.133 177.687 177.584 -0.050 0.000 1.070 93 A CA -0.173 51.832 52.037 -0.052 0.000 0.770 93 A CB -0.676 18.302 19.000 -0.036 0.000 1.008 93 A HN 0.531 nan 8.150 nan 0.000 0.497 94 L N 0.809 122.012 121.223 -0.034 0.000 2.380 94 L HA 0.410 4.750 4.340 0.001 0.000 0.273 94 L C 1.404 178.260 176.870 -0.023 0.000 1.138 94 L CA 0.288 55.111 54.840 -0.027 0.000 0.832 94 L CB 0.611 42.660 42.059 -0.016 0.000 1.124 94 L HN 0.933 nan 8.230 nan 0.000 0.454 95 E N 3.119 123.306 120.200 -0.022 0.000 2.354 95 E HA 0.508 4.858 4.350 0.001 0.000 0.260 95 E C 0.519 177.111 176.600 -0.012 0.000 1.405 95 E CA 0.308 56.697 56.400 -0.018 0.000 1.728 95 E CB 0.069 29.758 29.700 -0.019 0.000 1.471 95 E HN 0.936 nan 8.360 nan 0.000 0.441 96 G N -0.214 108.580 108.800 -0.010 0.000 2.343 96 G HA2 0.254 4.215 3.960 0.001 0.000 0.465 96 G HA3 0.254 4.215 3.960 0.001 0.000 0.465 96 G C 0.311 175.207 174.900 -0.005 0.000 1.282 96 G CA -0.135 44.961 45.100 -0.007 0.000 0.996 96 G HN 1.344 nan 8.290 nan 0.000 0.521 97 S N -0.588 115.110 115.700 -0.003 0.000 2.566 97 S HA 0.699 5.169 4.470 0.001 0.000 0.280 97 S C 0.849 175.449 174.600 -0.000 0.000 1.343 97 S CA 1.420 59.619 58.200 -0.001 0.000 1.036 97 S CB 1.287 64.487 63.200 -0.000 0.000 0.866 97 S HN 2.708 nan 8.310 nan 0.000 0.526 98 G N -0.694 108.107 108.800 0.002 0.000 2.341 98 G HA2 0.518 4.479 3.960 0.001 0.000 0.293 98 G HA3 0.518 4.479 3.960 0.001 0.000 0.293 98 G C -1.172 173.732 174.900 0.007 0.000 1.298 98 G CA -0.445 44.657 45.100 0.004 0.000 0.868 98 G HN 1.880 nan 8.290 nan 0.000 0.540 99 I N -0.863 119.713 120.570 0.011 0.000 2.433 99 I HA 0.956 5.127 4.170 0.001 0.000 0.292 99 I C 0.485 176.615 176.117 0.023 0.000 1.001 99 I CA -0.625 60.685 61.300 0.016 0.000 1.119 99 I CB 1.035 39.046 38.000 0.019 0.000 1.289 99 I HN 2.206 nan 8.210 nan 0.000 0.438 100 A N 4.582 127.418 122.820 0.026 0.000 2.303 100 A HA 0.802 5.123 4.320 0.001 0.000 0.320 100 A C -0.496 177.124 177.584 0.061 0.000 1.192 100 A CA -0.579 51.481 52.037 0.038 0.000 0.821 100 A CB 0.991 20.003 19.000 0.020 0.000 1.188 100 A HN 1.553 nan 8.150 nan 0.000 0.492 101 V N 2.047 122.018 119.914 0.095 0.000 2.394 101 V HA 0.617 4.737 4.120 0.001 0.000 0.282 101 V C 0.542 176.721 176.094 0.141 0.000 1.031 101 V CA -0.125 62.234 62.300 0.099 0.000 0.881 101 V CB 1.127 33.003 31.823 0.087 0.000 0.982 101 V HN 1.099 nan 8.190 nan 0.000 0.451 102 A N 6.466 129.349 122.820 0.105 0.000 2.318 102 A HA 0.836 5.157 4.320 0.001 0.000 0.317 102 A C -0.827 176.799 177.584 0.070 0.000 1.159 102 A CA -0.522 51.584 52.037 0.115 0.000 0.799 102 A CB 0.736 19.798 19.000 0.104 0.000 1.194 102 A HN 0.800 nan 8.150 nan 0.000 0.479 103 L N 2.657 123.910 121.223 0.050 0.000 2.296 103 L HA 0.555 4.895 4.340 0.001 0.000 0.286 103 L C 0.441 177.329 176.870 0.029 0.000 1.023 103 L CA -0.475 54.376 54.840 0.018 0.000 0.812 103 L CB 1.603 43.647 42.059 -0.025 0.000 1.223 103 L HN 0.833 nan 8.230 nan 0.000 0.421 104 R N 2.105 122.622 120.500 0.029 0.000 2.265 104 R HA 0.395 4.735 4.340 0.001 0.000 0.328 104 R C -0.564 175.726 176.300 -0.016 0.000 0.969 104 R CA -0.299 55.817 56.100 0.027 0.000 0.832 104 R CB 1.610 31.947 30.300 0.062 0.000 1.139 104 R HN 0.643 nan 8.270 nan 0.000 0.457 105 T N 2.246 116.781 114.554 -0.032 0.000 2.824 105 T HA 0.319 4.670 4.350 0.001 0.000 0.280 105 T C -0.753 173.903 174.700 -0.075 0.000 0.995 105 T CA -0.757 61.320 62.100 -0.039 0.000 1.009 105 T CB 1.082 69.945 68.868 -0.009 0.000 0.955 105 T HN 0.642 nan 8.240 nan 0.000 0.452 106 K N 5.307 125.663 120.400 -0.074 0.000 2.535 106 K HA 0.570 4.891 4.320 0.001 0.000 0.253 106 K C -1.479 175.150 176.600 0.047 0.000 0.953 106 K CA -0.782 55.448 56.287 -0.095 0.000 0.863 106 K CB 0.728 33.073 32.500 -0.258 0.000 1.111 106 K HN 0.637 nan 8.250 nan 0.000 0.431 107 L N 3.008 124.337 121.223 0.177 0.000 2.333 107 L HA 0.510 4.850 4.340 0.001 0.000 0.269 107 L C -0.266 176.819 176.870 0.358 0.000 1.010 107 L CA -1.155 53.846 54.840 0.268 0.000 0.818 107 L CB 1.821 44.026 42.059 0.244 0.000 1.306 107 L HN 0.447 nan 8.230 nan 0.000 0.430 108 K N 1.983 122.522 120.400 0.231 0.000 2.379 108 K HA 0.308 4.629 4.320 0.001 0.000 0.284 108 K C -0.886 175.616 176.600 -0.162 0.000 1.044 108 K CA -0.353 55.823 56.287 -0.185 0.000 0.974 108 K CB 0.835 33.089 32.500 -0.411 0.000 0.962 108 K HN 0.237 nan 8.250 nan 0.000 0.474 109 L N 5.459 126.528 121.223 -0.256 0.000 2.295 109 L HA 0.387 4.727 4.340 0.001 0.000 0.281 109 L C -1.360 175.405 176.870 -0.174 0.000 1.018 109 L CA -0.214 54.564 54.840 -0.104 0.000 0.841 109 L CB 0.151 42.148 42.059 -0.104 0.000 1.218 109 L HN 0.372 nan 8.230 nan 0.000 0.424 110 F N 4.458 124.452 119.950 0.073 0.000 2.384 110 F HA 0.310 4.837 4.527 0.001 0.000 0.338 110 F C -0.352 175.567 175.800 0.199 0.000 1.103 110 F CA 0.055 58.116 58.000 0.101 0.000 1.157 110 F CB 0.843 39.875 39.000 0.054 0.000 1.167 110 F HN 0.441 nan 8.300 nan 0.000 0.529 111 Y N 3.783 124.281 120.300 0.330 0.000 2.331 111 Y HA 0.467 5.017 4.550 0.001 0.000 0.338 111 Y C -0.461 175.598 175.900 0.264 0.000 0.976 111 Y CA -1.185 57.109 58.100 0.323 0.000 1.137 111 Y CB 0.811 39.497 38.460 0.375 0.000 1.172 111 Y HN 0.579 nan 8.280 nan 0.000 0.478 112 R N 8.523 128.791 120.500 -0.386 0.000 2.310 112 R HA 0.469 4.809 4.340 0.001 0.000 0.316 112 R C -2.888 173.093 176.300 -0.532 0.000 1.004 112 R CA -2.131 53.784 56.100 -0.308 0.000 0.900 112 R CB 0.823 31.067 30.300 -0.094 0.000 1.152 112 R HN 0.450 nan 8.270 nan 0.000 0.513 113 P HA -0.040 nan 4.420 nan 0.000 0.267 113 P C 0.366 177.599 177.300 -0.112 0.000 1.201 113 P CA 0.401 63.372 63.100 -0.215 0.000 0.775 113 P CB 0.716 32.408 31.700 -0.013 0.000 0.854 114 K N 2.162 122.541 120.400 -0.035 0.000 2.044 114 K HA -0.187 4.134 4.320 0.001 0.000 0.210 114 K C 2.052 178.648 176.600 -0.007 0.000 1.049 114 K CA 2.364 58.644 56.287 -0.013 0.000 0.927 114 K CB -1.837 30.675 32.500 0.019 0.000 0.713 114 K HN 0.591 nan 8.250 nan 0.000 0.443 115 A N -0.017 122.802 122.820 -0.002 0.000 2.248 115 A HA 0.275 4.596 4.320 0.001 0.000 0.210 115 A C 2.007 179.593 177.584 0.002 0.000 1.174 115 A CA 1.054 53.092 52.037 0.002 0.000 0.750 115 A CB -0.231 18.769 19.000 0.000 0.000 0.780 115 A HN 0.441 nan 8.150 nan 0.000 0.478 116 L N -1.265 119.953 121.223 -0.008 0.000 2.664 116 L HA 0.171 4.512 4.340 0.001 0.000 0.233 116 L C 1.838 178.788 176.870 0.133 0.000 1.113 116 L CA -0.041 54.816 54.840 0.030 0.000 0.896 116 L CB -0.123 41.864 42.059 -0.121 0.000 1.163 116 L HN 0.326 nan 8.230 nan 0.000 0.497 117 L N 0.148 121.403 121.223 0.053 0.000 2.013 117 L HA -0.259 4.082 4.340 0.001 0.000 0.212 117 L C 2.385 179.281 176.870 0.044 0.000 1.073 117 L CA 1.666 56.529 54.840 0.038 0.000 0.753 117 L CB -0.356 41.703 42.059 0.000 0.000 0.890 117 L HN 0.331 nan 8.230 nan 0.000 0.432 118 E N -0.217 120.011 120.200 0.046 0.000 2.051 118 E HA -0.172 4.179 4.350 0.001 0.000 0.192 118 E C 2.060 178.681 176.600 0.035 0.000 0.991 118 E CA 1.102 57.521 56.400 0.031 0.000 0.799 118 E CB -0.240 29.479 29.700 0.031 0.000 0.748 118 E HN 0.527 nan 8.360 nan 0.000 0.449 119 G N 0.366 109.225 108.800 0.098 0.000 2.920 119 G HA2 -0.185 3.776 3.960 0.001 0.000 0.208 119 G HA3 -0.185 3.776 3.960 0.001 0.000 0.208 119 G C 1.403 176.236 174.900 -0.110 0.000 1.159 119 G CA 0.037 45.190 45.100 0.089 0.000 0.784 119 G HN -0.004 nan 8.290 nan 0.000 0.535 120 R N 1.124 121.508 120.500 -0.192 0.000 2.080 120 R HA -0.018 4.323 4.340 0.001 0.000 0.236 120 R C 2.639 178.736 176.300 -0.339 0.000 1.137 120 R CA 2.276 58.056 56.100 -0.535 0.000 0.943 120 R CB -0.920 29.225 30.300 -0.259 0.000 0.846 120 R HN 0.330 nan 8.270 nan 0.000 0.431 121 K N -1.336 118.960 120.400 -0.173 0.000 2.387 121 K HA -0.240 4.081 4.320 0.001 0.000 0.175 121 K C 1.091 177.621 176.600 -0.118 0.000 0.685 121 K CA 2.192 58.410 56.287 -0.115 0.000 0.957 121 K CB -2.367 30.087 32.500 -0.076 0.000 0.476 121 K HN 0.699 nan 8.250 nan 0.000 0.940 122 G N -1.138 107.600 108.800 -0.103 0.000 2.428 122 G HA2 0.635 4.595 3.960 0.001 0.000 0.320 122 G HA3 0.635 4.595 3.960 0.001 0.000 0.320 122 G C 1.301 176.140 174.900 -0.101 0.000 1.098 122 G CA 0.663 45.707 45.100 -0.093 0.000 0.984 122 G HN 1.566 nan 8.290 nan 0.000 0.444 123 A N 2.604 125.356 122.820 -0.113 0.000 2.030 123 A HA 0.060 4.380 4.320 0.001 0.000 0.266 123 A C 1.662 179.261 177.584 0.026 0.000 2.529 123 A CA 4.103 56.093 52.037 -0.079 0.000 0.955 123 A CB -0.887 17.804 19.000 -0.515 0.000 0.765 123 A HN 1.685 nan 8.150 nan 0.000 0.502 124 E N -4.564 115.603 120.200 -0.057 0.000 3.222 124 E HA 0.406 4.756 4.350 0.001 0.000 0.263 124 E C 1.637 178.167 176.600 -0.116 0.000 1.153 124 E CA 1.304 57.593 56.400 -0.184 0.000 1.762 124 E CB -1.055 28.566 29.700 -0.132 0.000 2.444 124 E HN 1.488 nan 8.360 nan 0.000 0.980 125 E N 1.116 121.278 120.200 -0.062 0.000 2.463 125 E HA 0.188 4.538 4.350 0.001 0.000 0.201 125 E C 2.122 178.724 176.600 0.004 0.000 1.045 125 E CA 1.630 58.011 56.400 -0.032 0.000 0.872 125 E CB -1.032 28.654 29.700 -0.023 0.000 0.797 125 E HN 1.021 nan 8.360 nan 0.000 0.538 126 G N -0.029 108.788 108.800 0.029 0.000 2.484 126 G HA2 0.172 4.133 3.960 0.001 0.000 0.218 126 G HA3 0.172 4.133 3.960 0.001 0.000 0.218 126 G C 0.945 175.898 174.900 0.089 0.000 1.130 126 G CA 0.405 45.548 45.100 0.073 0.000 0.784 126 G HN 0.594 nan 8.290 nan 0.000 0.543 141 N N 1.161 119.882 118.700 0.036 0.000 2.862 141 N HA -0.149 4.592 4.740 0.001 0.000 0.315 141 N C 1.113 176.613 175.510 -0.017 0.000 1.129 141 N CA 1.445 54.456 53.050 -0.066 0.000 0.806 141 N CB 0.340 38.471 38.487 -0.593 0.000 1.009 141 N HN 0.713 nan 8.380 nan 0.000 0.601 142 T N 0.126 114.728 114.554 0.080 0.000 3.065 142 T HA -0.003 4.347 4.350 0.001 0.000 0.252 142 T C 0.850 175.595 174.700 0.075 0.000 1.099 142 T CA 0.831 62.965 62.100 0.056 0.000 1.063 142 T CB -0.014 68.893 68.868 0.065 0.000 0.948 142 T HN 0.714 nan 8.240 nan 0.000 0.506 143 T N 1.227 115.875 114.554 0.155 0.000 2.860 143 T HA 0.200 4.551 4.350 0.001 0.000 0.299 143 T C -2.305 172.408 174.700 0.021 0.000 1.045 143 T CA -1.488 60.731 62.100 0.199 0.000 1.071 143 T CB 1.179 70.337 68.868 0.483 0.000 0.985 143 T HN -0.127 nan 8.240 nan 0.000 0.537 144 P HA 0.233 nan 4.420 nan 0.000 0.255 144 P C -0.979 175.992 177.300 -0.549 0.000 1.357 144 P CA 0.027 62.922 63.100 -0.341 0.000 0.839 144 P CB -0.430 31.003 31.700 -0.444 0.000 1.356 145 Y N -0.651 119.488 120.300 -0.269 0.000 2.509 145 Y HA 0.466 5.016 4.550 0.001 0.000 0.341 145 Y C 0.748 176.190 175.900 -0.763 0.000 1.038 145 Y CA -1.281 56.523 58.100 -0.494 0.000 1.089 145 Y CB 1.441 39.554 38.460 -0.578 0.000 1.241 145 Y HN -0.323 nan 8.280 nan 0.000 0.468 146 I N 3.078 123.399 120.570 -0.415 0.000 2.321 146 I HA 0.278 4.448 4.170 0.001 0.000 0.291 146 I C -0.994 174.931 176.117 -0.320 0.000 0.998 146 I CA -0.153 60.983 61.300 -0.273 0.000 1.227 146 I CB 0.437 38.499 38.000 0.104 0.000 1.368 146 I HN 0.373 nan 8.210 nan 0.000 0.466 147 F N 4.372 124.449 119.950 0.212 0.000 2.470 147 F HA 0.764 5.291 4.527 0.001 0.000 0.329 147 F C 0.653 176.568 175.800 0.192 0.000 1.072 147 F CA -0.702 57.402 58.000 0.174 0.000 0.989 147 F CB 1.443 40.571 39.000 0.213 0.000 1.193 147 F HN 0.416 nan 8.300 nan 0.000 0.481 169 K N 0.663 121.112 120.400 0.083 0.000 2.487 169 K HA 0.726 5.046 4.320 0.001 0.000 0.192 169 K C 1.989 178.683 176.600 0.157 0.000 1.027 169 K CA 1.552 57.913 56.287 0.124 0.000 1.054 169 K CB -0.807 31.769 32.500 0.126 0.000 0.824 169 K HN 1.659 nan 8.250 nan 0.000 0.510 170 L N -0.801 120.468 121.223 0.077 0.000 2.567 170 L HA 0.480 4.821 4.340 0.001 0.000 0.225 170 L C 2.285 179.198 176.870 0.071 0.000 1.119 170 L CA 0.570 55.407 54.840 -0.004 0.000 0.871 170 L CB -0.733 41.253 42.059 -0.122 0.000 1.036 170 L HN 0.415 nan 8.230 nan 0.000 0.459 171 L N -1.335 119.955 121.223 0.112 0.000 2.418 171 L HA 0.129 4.469 4.340 0.001 0.000 0.218 171 L C 1.507 178.494 176.870 0.194 0.000 1.125 171 L CA 0.682 55.606 54.840 0.141 0.000 0.835 171 L CB 0.191 42.328 42.059 0.129 0.000 0.953 171 L HN 0.571 nan 8.230 nan 0.000 0.454 172 M N -0.408 119.317 119.600 0.207 0.000 2.944 172 M HA 0.254 4.734 4.480 0.001 0.000 0.235 172 M C -0.895 175.564 176.300 0.265 0.000 1.188 172 M CA -0.486 54.932 55.300 0.197 0.000 0.688 172 M CB 0.427 33.101 32.600 0.124 0.000 1.406 172 M HN -0.188 nan 8.290 nan 0.000 0.479 173 F N 3.623 123.647 119.950 0.123 0.000 2.541 173 F HA 0.358 4.885 4.527 0.001 0.000 0.347 173 F C -0.041 175.808 175.800 0.081 0.000 1.242 173 F CA -0.387 57.692 58.000 0.132 0.000 1.123 173 F CB 0.170 39.306 39.000 0.226 0.000 1.354 173 F HN 0.291 nan 8.300 nan 0.000 0.621 174 M N 6.090 125.634 119.600 -0.094 0.000 2.241 174 M HA 0.219 4.700 4.480 0.001 0.000 0.335 174 M C -2.137 173.989 176.300 -0.291 0.000 1.122 174 M CA -2.256 52.947 55.300 -0.161 0.000 1.164 174 M CB -0.120 32.413 32.600 -0.112 0.000 1.459 174 M HN 0.195 nan 8.290 nan 0.000 0.461 175 P HA 0.114 nan 4.420 nan 0.000 0.260 175 P C 0.738 177.929 177.300 -0.182 0.000 1.185 175 P CA 1.086 64.067 63.100 -0.198 0.000 0.763 175 P CB 0.157 31.764 31.700 -0.155 0.000 0.776 176 G N 1.989 110.670 108.800 -0.197 0.000 2.176 176 G HA2 -0.165 3.795 3.960 0.001 0.000 0.232 176 G HA3 -0.165 3.795 3.960 0.001 0.000 0.232 176 G C -0.019 174.780 174.900 -0.168 0.000 0.986 176 G CA -0.314 44.701 45.100 -0.142 0.000 0.643 176 G HN 0.462 nan 8.290 nan 0.000 0.522 191 L N 2.519 123.755 121.223 0.021 0.000 2.808 191 L HA 0.803 5.144 4.340 0.001 0.000 0.222 191 L C 0.277 177.127 176.870 -0.033 0.000 2.023 191 L CA -0.263 54.575 54.840 -0.004 0.000 2.647 191 L CB 0.113 42.182 42.059 0.016 0.000 2.689 191 L HN 0.940 nan 8.230 nan 0.000 0.616 196 E N -0.817 119.368 120.200 -0.025 0.000 4.505 196 E HA 0.847 5.197 4.350 0.001 0.000 0.553 196 E C 0.544 177.132 176.600 -0.020 0.000 1.022 196 E CA 0.904 57.292 56.400 -0.021 0.000 3.619 196 E CB -0.796 28.889 29.700 -0.025 0.000 2.034 196 E HN 2.247 nan 8.360 nan 0.000 0.479 197 L N -0.329 120.880 121.223 -0.024 0.000 2.526 197 L HA 0.731 5.071 4.340 0.001 0.000 0.263 197 L C -0.202 176.645 176.870 -0.038 0.000 0.943 197 L CA -0.351 54.473 54.840 -0.027 0.000 0.859 197 L CB 0.842 42.888 42.059 -0.021 0.000 1.313 197 L HN 0.858 nan 8.230 nan 0.000 0.406 198 Q N 0.000 119.771 119.800 -0.049 0.000 2.315 198 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 198 Q CA 0.000 55.766 55.803 -0.061 0.000 1.022 198 Q CB 0.000 28.695 28.738 -0.072 0.000 1.108 198 Q HN 0.000 nan 8.270 nan 0.000 0.481