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 2psw_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKGSRIELGD VTPHNIKQLK RLNQVIFPVS YNDKFYKDVL EVGELAKLAY DATA SEQUENCE FNDIAVGAVC CRVDHSQNQK RLYIXTLGCL APYRRLGIGT KXLNHVLNIC DATA SEQUENCE EKDGTFDNIY LHVQISNESA IDFYRKFGFE IIETKKNYYK RIEPADAHVL DATA SEQUENCE QKNLK 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 0.000 174.613 174.600 0.022 0.000 1.055 1 S CA 0.000 58.221 58.200 0.035 0.000 1.107 1 S CB 0.000 63.222 63.200 0.036 0.000 0.593 2 K N 2.119 122.529 120.400 0.018 0.000 2.322 2 K HA 0.660 4.980 4.320 0.000 0.000 0.283 2 K C 1.229 177.832 176.600 0.006 0.000 1.042 2 K CA 0.806 57.099 56.287 0.009 0.000 0.958 2 K CB 0.491 32.996 32.500 0.008 0.000 0.984 2 K HN 1.149 nan 8.250 nan 0.000 0.473 3 G N 1.511 110.309 108.800 -0.003 0.000 2.179 3 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 3 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 3 G C 0.229 175.118 174.900 -0.019 0.000 0.977 3 G CA 0.299 45.392 45.100 -0.011 0.000 0.641 3 G HN 0.918 nan 8.290 nan 0.000 0.533 4 S N -0.062 115.632 115.700 -0.010 0.000 2.558 4 S HA 0.326 4.796 4.470 0.000 0.000 0.288 4 S C 1.794 176.359 174.600 -0.058 0.000 1.318 4 S CA 0.620 58.814 58.200 -0.010 0.000 1.056 4 S CB 0.388 63.597 63.200 0.015 0.000 0.853 4 S HN 0.476 nan 8.310 nan 0.000 0.505 5 R N 3.005 123.444 120.500 -0.102 0.000 2.297 5 R HA 0.245 4.585 4.340 0.000 0.000 0.197 5 R C -0.081 176.082 176.300 -0.228 0.000 0.943 5 R CA 0.381 56.311 56.100 -0.283 0.000 1.038 5 R CB -0.178 29.777 30.300 -0.575 0.000 0.957 5 R HN 0.551 nan 8.270 nan 0.000 0.484 6 I N 0.929 121.474 120.570 -0.041 0.000 2.412 6 I HA 0.252 4.422 4.170 0.000 0.000 0.296 6 I C -0.300 175.849 176.117 0.053 0.000 0.987 6 I CA -0.628 60.706 61.300 0.056 0.000 1.180 6 I CB 1.733 39.811 38.000 0.130 0.000 1.340 6 I HN -0.046 nan 8.210 nan 0.000 0.455 7 E N 6.142 126.398 120.200 0.093 0.000 2.321 7 E HA 0.564 4.914 4.350 0.000 0.000 0.278 7 E C -1.781 174.927 176.600 0.180 0.000 0.902 7 E CA -0.647 55.809 56.400 0.093 0.000 0.758 7 E CB 1.910 31.631 29.700 0.036 0.000 1.213 7 E HN 0.504 nan 8.360 nan 0.000 0.426 8 L N 2.575 123.865 121.223 0.111 0.000 2.334 8 L HA 0.816 5.156 4.340 0.000 0.000 0.275 8 L C 0.564 177.514 176.870 0.134 0.000 1.036 8 L CA -0.730 54.168 54.840 0.096 0.000 0.807 8 L CB 1.665 43.679 42.059 -0.076 0.000 1.231 8 L HN 0.652 nan 8.230 nan 0.000 0.438 9 G N 0.072 109.001 108.800 0.216 0.000 2.680 9 G HA2 0.460 4.420 3.960 0.000 0.000 0.290 9 G HA3 0.460 4.420 3.960 0.000 0.000 0.290 9 G C -1.626 173.344 174.900 0.117 0.000 1.355 9 G CA -0.510 44.705 45.100 0.192 0.000 0.903 9 G HN 0.423 nan 8.290 nan 0.000 0.474 10 D N -0.321 120.131 120.400 0.087 0.000 2.341 10 D HA 0.358 4.998 4.640 0.000 0.000 0.245 10 D C 0.356 176.707 176.300 0.085 0.000 1.106 10 D CA 0.047 54.085 54.000 0.064 0.000 0.905 10 D CB 1.870 42.702 40.800 0.053 0.000 1.202 10 D HN 0.084 nan 8.370 nan 0.000 0.426 11 V N 1.979 121.930 119.914 0.061 0.000 2.498 11 V HA 0.459 4.579 4.120 0.000 0.000 0.279 11 V C 0.728 176.862 176.094 0.068 0.000 1.048 11 V CA -0.208 62.131 62.300 0.065 0.000 0.967 11 V CB 1.040 32.892 31.823 0.049 0.000 0.988 11 V HN 0.780 nan 8.190 nan 0.000 0.473 12 T N 2.402 117.006 114.554 0.083 0.000 2.865 12 T HA 0.497 4.847 4.350 0.000 0.000 0.294 12 T C -2.449 172.302 174.700 0.086 0.000 1.119 12 T CA -2.043 60.108 62.100 0.086 0.000 1.007 12 T CB 2.221 71.155 68.868 0.110 0.000 1.225 12 T HN 0.305 nan 8.240 nan 0.000 0.515 13 P HA -0.042 nan 4.420 nan 0.000 0.223 13 P C 1.024 178.375 177.300 0.086 0.000 1.144 13 P CA 1.055 64.198 63.100 0.072 0.000 0.783 13 P CB -0.191 31.549 31.700 0.066 0.000 0.771 14 H N 0.776 119.860 119.070 0.024 0.000 2.470 14 H HA -0.016 4.540 4.556 0.000 0.000 0.289 14 H C 1.107 176.450 175.328 0.025 0.000 1.033 14 H CA 1.659 57.719 56.048 0.022 0.000 1.331 14 H CB -0.191 29.583 29.762 0.021 0.000 1.414 14 H HN 0.074 nan 8.280 nan 0.000 0.545 15 N N -0.701 117.954 118.700 -0.074 0.000 2.170 15 N HA 0.008 4.748 4.740 0.000 0.000 0.222 15 N C 1.198 176.674 175.510 -0.057 0.000 1.218 15 N CA 0.224 53.201 53.050 -0.122 0.000 0.889 15 N CB -0.681 37.824 38.487 0.031 0.000 1.083 15 N HN 0.347 nan 8.380 nan 0.000 0.520 16 I N 0.854 121.405 120.570 -0.031 0.000 2.361 16 I HA -0.152 4.018 4.170 0.000 0.000 0.251 16 I C 2.405 178.468 176.117 -0.090 0.000 1.133 16 I CA 1.588 62.879 61.300 -0.014 0.000 1.413 16 I CB -0.241 37.775 38.000 0.027 0.000 1.073 16 I HN 0.309 nan 8.210 nan 0.000 0.424 17 K N -0.156 120.179 120.400 -0.109 0.000 2.103 17 K HA -0.263 4.057 4.320 0.000 0.000 0.207 17 K C 2.035 178.563 176.600 -0.120 0.000 1.048 17 K CA 1.985 58.194 56.287 -0.131 0.000 0.930 17 K CB -1.127 31.306 32.500 -0.112 0.000 0.716 17 K HN 0.613 nan 8.250 nan 0.000 0.444 18 Q N -0.353 119.389 119.800 -0.097 0.000 2.123 18 Q HA 0.026 4.366 4.340 0.000 0.000 0.199 18 Q C 2.049 178.015 176.000 -0.057 0.000 0.966 18 Q CA 1.462 57.221 55.803 -0.074 0.000 0.845 18 Q CB -0.273 28.427 28.738 -0.064 0.000 0.907 18 Q HN 0.502 nan 8.270 nan 0.000 0.439 19 L N 0.864 122.065 121.223 -0.037 0.000 1.989 19 L HA -0.193 4.147 4.340 0.000 0.000 0.211 19 L C 2.301 179.195 176.870 0.040 0.000 1.071 19 L CA 2.363 57.220 54.840 0.028 0.000 0.749 19 L CB -0.609 41.513 42.059 0.104 0.000 0.890 19 L HN 0.279 nan 8.230 nan 0.000 0.431 20 K N -0.671 119.643 120.400 -0.144 0.000 2.063 20 K HA -0.278 4.042 4.320 0.000 0.000 0.208 20 K C 2.420 178.981 176.600 -0.066 0.000 1.048 20 K CA 1.791 57.907 56.287 -0.286 0.000 0.928 20 K CB -0.232 31.864 32.500 -0.673 0.000 0.713 20 K HN 0.257 nan 8.250 nan 0.000 0.442 21 R N 0.535 120.992 120.500 -0.071 0.000 2.083 21 R HA -0.118 4.222 4.340 0.000 0.000 0.237 21 R C 2.306 178.605 176.300 -0.002 0.000 1.137 21 R CA 1.653 57.731 56.100 -0.036 0.000 0.951 21 R CB -0.286 29.985 30.300 -0.048 0.000 0.851 21 R HN 0.231 nan 8.270 nan 0.000 0.434 22 L N 0.426 121.653 121.223 0.007 0.000 2.017 22 L HA -0.199 4.141 4.340 0.000 0.000 0.208 22 L C 2.051 178.968 176.870 0.079 0.000 1.073 22 L CA 1.254 56.102 54.840 0.014 0.000 0.745 22 L CB -0.502 41.557 42.059 0.000 0.000 0.894 22 L HN 0.267 nan 8.230 nan 0.000 0.432 23 N N -0.216 118.601 118.700 0.195 0.000 2.166 23 N HA -0.200 4.540 4.740 0.000 0.000 0.186 23 N C 1.861 177.555 175.510 0.307 0.000 1.019 23 N CA 1.126 54.416 53.050 0.399 0.000 0.856 23 N CB -0.195 38.538 38.487 0.410 0.000 0.993 23 N HN 0.404 nan 8.380 nan 0.000 0.426 24 Q N -0.110 119.791 119.800 0.167 0.000 2.124 24 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 24 Q C 1.940 177.965 176.000 0.042 0.000 0.977 24 Q CA 1.009 56.870 55.803 0.097 0.000 0.850 24 Q CB 0.082 28.846 28.738 0.044 0.000 0.901 24 Q HN 0.168 nan 8.270 nan 0.000 0.429 25 V N 0.357 120.275 119.914 0.007 0.000 2.407 25 V HA -0.197 3.923 4.120 0.000 0.000 0.245 25 V C 1.972 178.001 176.094 -0.108 0.000 1.041 25 V CA 1.426 63.699 62.300 -0.044 0.000 1.040 25 V CB -0.229 31.564 31.823 -0.049 0.000 0.671 25 V HN 0.309 nan 8.190 nan 0.000 0.455 26 I N -1.681 118.775 120.570 -0.191 0.000 2.400 26 I HA -0.012 4.158 4.170 0.000 0.000 0.248 26 I C 0.426 176.206 176.117 -0.561 0.000 1.109 26 I CA 0.871 61.892 61.300 -0.465 0.000 1.425 26 I CB -0.012 37.536 38.000 -0.753 0.000 1.094 26 I HN 0.128 nan 8.210 nan 0.000 0.425 27 F N 1.600 121.561 119.950 0.018 0.000 2.421 27 F HA 0.319 4.846 4.527 0.000 0.000 0.337 27 F C -1.325 174.464 175.800 -0.019 0.000 1.105 27 F CA -2.444 55.574 58.000 0.031 0.000 1.049 27 F CB 0.136 39.222 39.000 0.144 0.000 1.139 27 F HN -0.189 nan 8.300 nan 0.000 0.479 28 P HA -0.046 nan 4.420 nan 0.000 0.225 28 P C 0.268 177.525 177.300 -0.072 0.000 1.156 28 P CA 0.767 63.853 63.100 -0.025 0.000 0.787 28 P CB 0.508 32.152 31.700 -0.093 0.000 0.802 29 V N -0.070 119.785 119.914 -0.097 0.000 2.509 29 V HA 0.380 4.500 4.120 0.000 0.000 0.284 29 V C -0.063 175.753 176.094 -0.463 0.000 1.047 29 V CA -0.485 61.650 62.300 -0.275 0.000 0.952 29 V CB 1.223 32.853 31.823 -0.322 0.000 0.988 29 V HN -0.086 nan 8.190 nan 0.000 0.469 30 S N 5.422 120.885 115.700 -0.395 0.000 2.565 30 S HA 0.574 5.044 4.470 0.000 0.000 0.274 30 S C -1.015 173.237 174.600 -0.580 0.000 1.309 30 S CA -0.038 57.961 58.200 -0.334 0.000 1.043 30 S CB 0.436 63.554 63.200 -0.136 0.000 0.939 30 S HN 0.696 nan 8.310 nan 0.000 0.504 31 Y N 2.757 122.980 120.300 -0.128 0.000 2.360 31 Y HA 0.364 4.914 4.550 0.000 0.000 0.337 31 Y C 0.721 176.626 175.900 0.007 0.000 1.039 31 Y CA -1.231 56.706 58.100 -0.271 0.000 1.109 31 Y CB 0.925 38.784 38.460 -1.002 0.000 1.201 31 Y HN 0.657 nan 8.280 nan 0.000 0.458 32 N N 0.178 118.975 118.700 0.161 0.000 2.405 32 N HA 0.092 4.832 4.740 0.000 0.000 0.269 32 N C 0.034 175.722 175.510 0.296 0.000 1.249 32 N CA -0.491 52.673 53.050 0.191 0.000 0.974 32 N CB 0.505 39.062 38.487 0.118 0.000 1.204 32 N HN 0.483 nan 8.380 nan 0.000 0.565 33 D N -0.650 119.900 120.400 0.250 0.000 2.263 33 D HA -0.129 4.511 4.640 0.000 0.000 0.208 33 D C 1.251 177.687 176.300 0.227 0.000 0.971 33 D CA 1.001 55.165 54.000 0.273 0.000 0.867 33 D CB 0.046 40.947 40.800 0.169 0.000 0.929 33 D HN 0.610 nan 8.370 nan 0.000 0.492 34 K N -0.114 120.388 120.400 0.170 0.000 2.057 34 K HA -0.139 4.181 4.320 0.000 0.000 0.206 34 K C 2.055 178.717 176.600 0.104 0.000 1.050 34 K CA 0.498 56.856 56.287 0.120 0.000 0.935 34 K CB -0.263 32.295 32.500 0.096 0.000 0.715 34 K HN 0.054 nan 8.250 nan 0.000 0.439 35 F N 0.797 120.709 119.950 -0.062 0.000 2.063 35 F HA -0.331 4.196 4.527 0.000 0.000 0.298 35 F C 1.787 177.411 175.800 -0.294 0.000 1.109 35 F CA 1.831 59.685 58.000 -0.243 0.000 1.212 35 F CB -0.399 38.339 39.000 -0.437 0.000 0.973 35 F HN 0.077 nan 8.300 nan 0.000 0.480 36 Y N -0.039 120.416 120.300 0.259 0.000 2.242 36 Y HA -0.149 4.401 4.550 0.000 0.000 0.291 36 Y C 2.761 178.677 175.900 0.026 0.000 1.137 36 Y CA 1.517 59.702 58.100 0.142 0.000 1.181 36 Y CB -1.351 37.221 38.460 0.187 0.000 0.989 36 Y HN -0.070 nan 8.280 nan 0.000 0.527 37 K N 0.248 120.737 120.400 0.148 0.000 2.057 37 K HA -0.152 4.168 4.320 0.000 0.000 0.207 37 K C 1.515 178.116 176.600 0.002 0.000 1.049 37 K CA 1.890 58.221 56.287 0.073 0.000 0.931 37 K CB -0.701 31.842 32.500 0.071 0.000 0.714 37 K HN 0.375 nan 8.250 nan 0.000 0.440 38 D N -0.007 120.355 120.400 -0.063 0.000 2.144 38 D HA -0.089 4.551 4.640 0.000 0.000 0.200 38 D C 1.870 178.071 176.300 -0.164 0.000 0.978 38 D CA 1.620 55.550 54.000 -0.116 0.000 0.833 38 D CB -0.293 40.413 40.800 -0.156 0.000 0.961 38 D HN 0.381 nan 8.370 nan 0.000 0.470 39 V N -0.809 118.956 119.914 -0.249 0.000 2.626 39 V HA -0.114 4.006 4.120 0.000 0.000 0.252 39 V C 2.154 178.200 176.094 -0.080 0.000 1.067 39 V CA 1.080 63.243 62.300 -0.229 0.000 1.081 39 V CB -0.883 30.763 31.823 -0.295 0.000 0.686 39 V HN 0.129 nan 8.190 nan 0.000 0.468 40 L N -0.130 121.076 121.223 -0.028 0.000 2.551 40 L HA 0.088 4.428 4.340 0.000 0.000 0.228 40 L C 2.354 179.226 176.870 0.003 0.000 1.153 40 L CA 0.907 55.753 54.840 0.010 0.000 0.851 40 L CB -0.268 41.812 42.059 0.035 0.000 0.959 40 L HN 0.409 nan 8.230 nan 0.000 0.451 41 E N -0.737 119.454 120.200 -0.015 0.000 2.511 41 E HA 0.021 4.371 4.350 0.000 0.000 0.209 41 E C 1.647 178.244 176.600 -0.004 0.000 0.986 41 E CA 0.436 56.834 56.400 -0.004 0.000 0.974 41 E CB 0.780 30.477 29.700 -0.004 0.000 1.030 41 E HN 0.358 nan 8.360 nan 0.000 0.490 42 V N -2.198 117.705 119.914 -0.019 0.000 3.649 42 V HA 0.366 4.486 4.120 0.000 0.000 0.275 42 V C 1.248 177.352 176.094 0.017 0.000 1.281 42 V CA 0.407 62.703 62.300 -0.006 0.000 1.143 42 V CB -0.661 31.142 31.823 -0.034 0.000 0.892 42 V HN 0.171 nan 8.190 nan 0.000 0.441 43 G N 1.673 110.485 108.800 0.021 0.000 2.622 43 G HA2 -0.380 3.580 3.960 0.000 0.000 0.307 43 G HA3 -0.380 3.580 3.960 0.000 0.000 0.307 43 G C 0.716 175.651 174.900 0.059 0.000 1.226 43 G CA 0.682 45.805 45.100 0.039 0.000 0.997 43 G HN 0.433 nan 8.290 nan 0.000 0.551 44 E N 0.722 120.976 120.200 0.091 0.000 2.455 44 E HA -0.025 4.325 4.350 0.000 0.000 0.202 44 E C 2.478 179.221 176.600 0.237 0.000 1.045 44 E CA 0.723 57.231 56.400 0.181 0.000 0.872 44 E CB -0.156 29.650 29.700 0.176 0.000 0.792 44 E HN 0.541 nan 8.360 nan 0.000 0.542 45 L N -0.226 121.060 121.223 0.104 0.000 2.591 45 L HA 0.145 4.485 4.340 0.000 0.000 0.228 45 L C 0.737 177.616 176.870 0.015 0.000 1.133 45 L CA -0.095 54.781 54.840 0.060 0.000 0.880 45 L CB 0.099 42.165 42.059 0.012 0.000 1.033 45 L HN -0.119 nan 8.230 nan 0.000 0.450 46 A N 0.234 123.060 122.820 0.010 0.000 2.359 46 A HA 0.750 5.070 4.320 0.000 0.000 0.303 46 A C -0.756 176.812 177.584 -0.027 0.000 1.066 46 A CA -0.578 51.442 52.037 -0.029 0.000 0.730 46 A CB 1.486 20.452 19.000 -0.057 0.000 1.211 46 A HN -0.119 nan 8.150 nan 0.000 0.439 47 K N 1.721 122.088 120.400 -0.056 0.000 2.502 47 K HA 0.553 4.873 4.320 0.000 0.000 0.257 47 K C -1.319 175.238 176.600 -0.072 0.000 0.938 47 K CA -0.472 55.761 56.287 -0.089 0.000 0.819 47 K CB 2.065 34.427 32.500 -0.231 0.000 1.333 47 K HN 0.652 nan 8.250 nan 0.000 0.434 48 L N 1.426 122.609 121.223 -0.067 0.000 2.334 48 L HA 0.547 4.887 4.340 0.000 0.000 0.277 48 L C 0.156 176.866 176.870 -0.267 0.000 1.075 48 L CA -0.684 54.040 54.840 -0.194 0.000 0.804 48 L CB 1.492 43.393 42.059 -0.263 0.000 1.174 48 L HN 0.683 nan 8.230 nan 0.000 0.438 49 A N 3.192 125.801 122.820 -0.351 0.000 2.317 49 A HA 0.702 5.022 4.320 0.000 0.000 0.327 49 A C -1.490 175.839 177.584 -0.426 0.000 1.178 49 A CA -0.323 51.571 52.037 -0.239 0.000 0.817 49 A CB 0.498 19.427 19.000 -0.118 0.000 1.189 49 A HN 0.552 nan 8.150 nan 0.000 0.489 50 Y N 0.451 120.739 120.300 -0.019 0.000 2.393 50 Y HA 0.561 5.111 4.550 0.000 0.000 0.341 50 Y C -0.609 175.307 175.900 0.027 0.000 0.988 50 Y CA -0.558 57.531 58.100 -0.019 0.000 1.078 50 Y CB 2.013 40.454 38.460 -0.031 0.000 1.203 50 Y HN 0.649 nan 8.280 nan 0.000 0.453 51 F N 4.188 124.130 119.950 -0.014 0.000 2.477 51 F HA 0.412 4.939 4.527 0.000 0.000 0.335 51 F C -0.037 175.762 175.800 -0.001 0.000 1.130 51 F CA -0.997 56.985 58.000 -0.031 0.000 0.948 51 F CB 0.778 39.705 39.000 -0.123 0.000 1.154 51 F HN 0.627 nan 8.300 nan 0.000 0.439 52 N N 4.825 123.228 118.700 -0.495 0.000 2.727 52 N HA -0.262 4.478 4.740 0.000 0.000 0.249 52 N C -0.429 175.041 175.510 -0.066 0.000 1.048 52 N CA 1.601 54.478 53.050 -0.287 0.000 0.714 52 N CB -1.039 37.298 38.487 -0.249 0.000 0.959 52 N HN 0.857 nan 8.380 nan 0.000 0.544 53 D N -2.806 117.581 120.400 -0.022 0.000 3.079 53 D HA -0.220 4.420 4.640 0.000 0.000 0.214 53 D C -0.086 176.300 176.300 0.145 0.000 1.145 53 D CA 1.034 55.041 54.000 0.012 0.000 0.958 53 D CB -1.369 39.397 40.800 -0.057 0.000 1.117 53 D HN 0.560 nan 8.370 nan 0.000 0.416 54 I N 0.817 121.492 120.570 0.175 0.000 2.336 54 I HA 0.406 4.576 4.170 0.000 0.000 0.292 54 I C 0.982 177.155 176.117 0.093 0.000 0.991 54 I CA -0.764 60.619 61.300 0.138 0.000 1.227 54 I CB 1.582 39.607 38.000 0.042 0.000 1.366 54 I HN -0.040 nan 8.210 nan 0.000 0.466 55 A N 6.239 129.076 122.820 0.029 0.000 2.476 55 A HA 0.331 4.651 4.320 0.000 0.000 0.275 55 A C 0.855 178.275 177.584 -0.273 0.000 1.133 55 A CA -0.125 51.709 52.037 -0.339 0.000 0.797 55 A CB -0.138 18.710 19.000 -0.252 0.000 1.081 55 A HN 0.786 nan 8.150 nan 0.000 0.510 56 V N 0.547 120.267 119.914 -0.325 0.000 3.398 56 V HA 0.639 4.759 4.120 0.000 0.000 0.298 56 V C 0.621 176.588 176.094 -0.212 0.000 1.496 56 V CA 0.520 62.637 62.300 -0.306 0.000 1.044 56 V CB -0.383 31.098 31.823 -0.570 0.000 0.880 56 V HN 1.242 nan 8.190 nan 0.000 0.443 57 G N -0.785 107.890 108.800 -0.209 0.000 2.600 57 G HA2 0.895 4.855 3.960 0.000 0.000 0.293 57 G HA3 0.895 4.855 3.960 0.000 0.000 0.293 57 G C -1.487 173.343 174.900 -0.116 0.000 1.408 57 G CA -0.163 44.858 45.100 -0.132 0.000 0.782 57 G HN 1.228 nan 8.290 nan 0.000 0.482 58 A N -1.534 121.269 122.820 -0.029 0.000 2.605 58 A HA 0.806 5.126 4.320 0.000 0.000 0.294 58 A C -1.741 175.864 177.584 0.034 0.000 1.062 58 A CA -0.153 51.879 52.037 -0.009 0.000 0.682 58 A CB 1.630 20.655 19.000 0.041 0.000 1.278 58 A HN 2.110 nan 8.150 nan 0.000 0.410 59 V N 0.645 120.557 119.914 -0.002 0.000 2.588 59 V HA 0.689 4.809 4.120 0.000 0.000 0.304 59 V C -1.085 174.988 176.094 -0.035 0.000 1.042 59 V CA -0.431 61.866 62.300 -0.005 0.000 0.877 59 V CB 1.162 32.985 31.823 0.001 0.000 0.996 59 V HN 1.276 nan 8.190 nan 0.000 0.425 60 C N 6.271 125.524 119.300 -0.078 0.000 2.397 60 C HA 0.781 5.241 4.460 0.000 0.000 0.325 60 C C 0.169 175.052 174.990 -0.178 0.000 1.201 60 C CA -0.872 58.063 59.018 -0.139 0.000 1.377 60 C CB -0.021 27.611 27.740 -0.181 0.000 2.038 60 C HN 1.018 nan 8.230 nan 0.000 0.457 61 C N 2.119 121.326 119.300 -0.156 0.000 2.822 61 C HA 0.890 5.350 4.460 0.000 0.000 0.341 61 C C -0.054 174.877 174.990 -0.099 0.000 1.301 61 C CA -0.717 58.218 59.018 -0.139 0.000 1.706 61 C CB 1.775 29.456 27.740 -0.097 0.000 2.178 61 C HN 0.954 nan 8.230 nan 0.000 0.481 62 R N 0.001 120.491 120.500 -0.016 0.000 2.707 62 R HA 0.644 4.984 4.340 0.000 0.000 0.272 62 R C -2.070 174.301 176.300 0.118 0.000 1.011 62 R CA -0.323 55.805 56.100 0.047 0.000 0.893 62 R CB 1.745 32.099 30.300 0.091 0.000 1.233 62 R HN 0.575 nan 8.270 nan 0.000 0.464 63 V N 3.081 123.077 119.914 0.137 0.000 2.461 63 V HA 0.217 4.337 4.120 0.000 0.000 0.275 63 V C -0.047 176.105 176.094 0.096 0.000 1.047 63 V CA -0.025 62.380 62.300 0.175 0.000 0.955 63 V CB 1.291 33.219 31.823 0.174 0.000 0.988 63 V HN 0.615 nan 8.190 nan 0.000 0.471 64 D N 2.835 123.267 120.400 0.053 0.000 2.391 64 D HA 0.316 4.956 4.640 0.000 0.000 0.245 64 D C -0.857 175.357 176.300 -0.142 0.000 1.069 64 D CA -0.481 53.549 54.000 0.049 0.000 0.831 64 D CB 1.078 41.996 40.800 0.197 0.000 1.204 64 D HN 0.604 nan 8.370 nan 0.000 0.503 65 H N 1.979 121.089 119.070 0.066 0.000 2.683 65 H HA 0.297 4.853 4.556 0.000 0.000 0.270 65 H C -0.296 175.042 175.328 0.016 0.000 1.201 65 H CA -0.445 55.619 56.048 0.027 0.000 1.277 65 H CB 0.818 30.581 29.762 0.001 0.000 1.400 65 H HN 0.265 nan 8.280 nan 0.000 0.504 66 S N 1.396 117.138 115.700 0.069 0.000 2.595 66 S HA 0.220 4.690 4.470 0.000 0.000 0.281 66 S C 0.066 174.658 174.600 -0.013 0.000 1.117 66 S CA -1.063 57.151 58.200 0.023 0.000 0.873 66 S CB 2.721 65.918 63.200 -0.005 0.000 1.108 66 S HN 0.632 nan 8.310 nan 0.000 0.477 67 Q N 0.577 120.363 119.800 -0.024 0.000 2.461 67 Q HA -0.279 4.061 4.340 0.000 0.000 0.264 67 Q C -0.283 175.705 176.000 -0.020 0.000 1.085 67 Q CA 0.756 56.538 55.803 -0.036 0.000 1.006 67 Q CB -2.397 26.297 28.738 -0.073 0.000 1.437 67 Q HN 0.922 nan 8.270 nan 0.000 0.514 68 N N -0.726 117.975 118.700 0.003 0.000 2.741 68 N HA -0.210 4.530 4.740 0.000 0.000 0.250 68 N C -0.761 174.757 175.510 0.015 0.000 1.115 68 N CA 1.728 54.785 53.050 0.012 0.000 0.724 68 N CB -0.333 38.153 38.487 -0.001 0.000 1.090 68 N HN 0.564 nan 8.380 nan 0.000 0.558 69 Q N -0.134 119.675 119.800 0.014 0.000 2.359 69 Q HA 0.410 4.750 4.340 0.000 0.000 0.275 69 Q C -0.428 175.574 176.000 0.002 0.000 1.082 69 Q CA -0.885 54.919 55.803 0.003 0.000 0.849 69 Q CB 1.961 30.686 28.738 -0.021 0.000 1.377 69 Q HN 0.068 nan 8.270 nan 0.000 0.452 70 K N 1.795 122.167 120.400 -0.047 0.000 2.253 70 K HA 0.363 4.683 4.320 0.000 0.000 0.277 70 K C -0.982 175.593 176.600 -0.041 0.000 1.053 70 K CA -0.187 55.971 56.287 -0.216 0.000 0.892 70 K CB 0.596 32.907 32.500 -0.314 0.000 1.102 70 K HN 0.481 nan 8.250 nan 0.000 0.469 71 R N 3.207 123.732 120.500 0.041 0.000 2.670 71 R HA 0.381 4.721 4.340 0.000 0.000 0.289 71 R C -1.092 175.482 176.300 0.457 0.000 0.965 71 R CA -1.152 55.133 56.100 0.308 0.000 0.899 71 R CB 1.409 31.883 30.300 0.290 0.000 1.173 71 R HN 0.356 nan 8.270 nan 0.000 0.456 72 L N 2.855 124.294 121.223 0.359 0.000 2.264 72 L HA 0.294 4.634 4.340 0.000 0.000 0.289 72 L C -1.321 175.609 176.870 0.100 0.000 1.044 72 L CA -0.441 54.458 54.840 0.099 0.000 0.807 72 L CB 0.487 42.341 42.059 -0.342 0.000 1.192 72 L HN 0.500 nan 8.230 nan 0.000 0.425 73 Y N 5.964 126.189 120.300 -0.124 0.000 2.353 73 Y HA 0.533 5.083 4.550 0.000 0.000 0.340 73 Y C -0.024 175.733 175.900 -0.240 0.000 0.972 73 Y CA -0.834 57.041 58.100 -0.374 0.000 1.157 73 Y CB 0.535 38.775 38.460 -0.366 0.000 1.157 73 Y HN 0.573 nan 8.280 nan 0.000 0.495 77 L N 1.794 123.061 121.223 0.074 0.000 2.516 77 L HA 0.800 5.140 4.340 0.000 0.000 0.267 77 L C -0.411 176.641 176.870 0.303 0.000 0.957 77 L CA -0.015 54.933 54.840 0.179 0.000 0.860 77 L CB 1.242 43.367 42.059 0.110 0.000 1.265 77 L HN 1.438 nan 8.230 nan 0.000 0.403 78 G N 2.615 111.536 108.800 0.201 0.000 2.489 78 G HA2 0.556 4.516 3.960 0.000 0.000 0.291 78 G HA3 0.556 4.516 3.960 0.000 0.000 0.291 78 G C -1.612 173.218 174.900 -0.116 0.000 1.487 78 G CA -0.096 44.984 45.100 -0.034 0.000 0.795 78 G HN 0.970 nan 8.290 nan 0.000 0.513 79 C N -0.321 118.864 119.300 -0.192 0.000 3.171 79 C HA 0.844 5.304 4.460 0.000 0.000 0.308 79 C C 0.272 175.173 174.990 -0.149 0.000 1.334 79 C CA -1.221 57.706 59.018 -0.152 0.000 1.473 79 C CB 0.484 28.155 27.740 -0.116 0.000 1.866 79 C HN 0.940 nan 8.230 nan 0.000 0.465 80 L N 2.329 123.504 121.223 -0.081 0.000 2.559 80 L HA 0.216 4.556 4.340 0.000 0.000 0.282 80 L C 1.884 178.747 176.870 -0.012 0.000 1.232 80 L CA 0.604 55.430 54.840 -0.023 0.000 0.885 80 L CB 0.332 42.450 42.059 0.100 0.000 1.131 80 L HN 1.073 nan 8.230 nan 0.000 0.498 81 A N 6.278 129.055 122.820 -0.072 0.000 1.903 81 A HA -0.135 4.185 4.320 0.000 0.000 0.219 81 A C -0.099 177.403 177.584 -0.135 0.000 1.191 81 A CA 1.713 53.689 52.037 -0.102 0.000 0.638 81 A CB -1.702 17.235 19.000 -0.104 0.000 0.823 81 A HN 0.816 nan 8.150 nan 0.000 0.451 82 P HA -0.113 nan 4.420 nan 0.000 0.228 82 P C 0.125 177.094 177.300 -0.553 0.000 1.151 82 P CA 0.988 63.862 63.100 -0.376 0.000 0.770 82 P CB -0.236 31.175 31.700 -0.482 0.000 0.786 83 Y N -0.673 119.496 120.300 -0.218 0.000 2.524 83 Y HA 0.251 4.801 4.550 0.000 0.000 0.266 83 Y C 1.460 177.218 175.900 -0.236 0.000 1.180 83 Y CA -0.461 57.455 58.100 -0.307 0.000 1.244 83 Y CB -0.054 38.198 38.460 -0.347 0.000 1.125 83 Y HN -0.203 nan 8.280 nan 0.000 0.524 84 R N 0.493 120.935 120.500 -0.098 0.000 2.615 84 R HA 0.260 4.600 4.340 0.000 0.000 0.270 84 R C 0.342 176.597 176.300 -0.076 0.000 1.081 84 R CA -0.552 55.493 56.100 -0.092 0.000 1.154 84 R CB 0.386 30.620 30.300 -0.109 0.000 1.063 84 R HN 0.049 nan 8.270 nan 0.000 0.519 85 R N 0.783 121.253 120.500 -0.049 0.000 3.656 85 R HA -0.166 4.174 4.340 0.000 0.000 0.297 85 R C -0.172 176.131 176.300 0.006 0.000 1.166 85 R CA 0.606 56.700 56.100 -0.011 0.000 0.799 85 R CB -2.131 28.158 30.300 -0.019 0.000 1.285 85 R HN 0.667 nan 8.270 nan 0.000 0.477 86 L N -1.471 119.762 121.223 0.017 0.000 2.966 86 L HA 0.257 4.597 4.340 0.000 0.000 0.262 86 L C 1.329 178.267 176.870 0.113 0.000 1.165 86 L CA 0.629 55.506 54.840 0.061 0.000 0.978 86 L CB 0.774 42.851 42.059 0.029 0.000 1.337 86 L HN 0.491 nan 8.230 nan 0.000 0.563 87 G N 0.439 109.300 108.800 0.102 0.000 2.157 87 G HA2 -0.274 3.686 3.960 0.000 0.000 0.239 87 G HA3 -0.274 3.686 3.960 0.000 0.000 0.239 87 G C 0.700 175.677 174.900 0.128 0.000 0.982 87 G CA 0.375 45.556 45.100 0.135 0.000 0.650 87 G HN 0.288 nan 8.290 nan 0.000 0.527 88 I N 0.976 121.596 120.570 0.083 0.000 2.406 88 I HA 0.091 4.261 4.170 0.000 0.000 0.249 88 I C 2.894 179.022 176.117 0.020 0.000 1.122 88 I CA 1.504 62.839 61.300 0.059 0.000 1.431 88 I CB -0.338 37.680 38.000 0.030 0.000 1.087 88 I HN 0.239 nan 8.210 nan 0.000 0.424 89 G N 0.389 109.163 108.800 -0.043 0.000 2.421 89 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 89 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 89 G C 1.668 176.667 174.900 0.164 0.000 1.171 89 G CA 1.413 46.424 45.100 -0.149 0.000 0.775 89 G HN 0.268 nan 8.290 nan 0.000 0.543 90 T N 0.644 115.400 114.554 0.338 0.000 2.684 90 T HA -0.063 4.287 4.350 0.000 0.000 0.267 90 T C 1.569 176.394 174.700 0.207 0.000 1.036 90 T CA 1.376 63.705 62.100 0.381 0.000 1.148 90 T CB -0.103 69.029 68.868 0.440 0.000 0.863 90 T HN 0.339 nan 8.240 nan 0.000 0.436 94 N N 0.028 118.740 118.700 0.020 0.000 2.166 94 N HA -0.191 4.549 4.740 0.000 0.000 0.186 94 N C 1.602 177.163 175.510 0.085 0.000 1.019 94 N CA 1.791 54.897 53.050 0.092 0.000 0.856 94 N CB -0.337 38.242 38.487 0.153 0.000 0.993 94 N HN 0.687 nan 8.380 nan 0.000 0.426 95 H N 0.778 119.862 119.070 0.023 0.000 2.319 95 H HA -0.107 4.449 4.556 0.000 0.000 0.297 95 H C 2.023 177.347 175.328 -0.007 0.000 1.097 95 H CA 2.485 58.542 56.048 0.014 0.000 1.285 95 H CB -0.201 29.571 29.762 0.016 0.000 1.368 95 H HN 0.075 nan 8.280 nan 0.000 0.495 96 V N -0.837 119.073 119.914 -0.007 0.000 2.379 96 V HA -0.121 3.999 4.120 0.000 0.000 0.245 96 V C 2.365 178.380 176.094 -0.132 0.000 1.044 96 V CA 1.689 63.929 62.300 -0.100 0.000 1.036 96 V CB -0.878 30.933 31.823 -0.021 0.000 0.664 96 V HN 0.439 nan 8.190 nan 0.000 0.453 97 L N 0.990 122.179 121.223 -0.056 0.000 2.127 97 L HA -0.152 4.188 4.340 0.000 0.000 0.211 97 L C 2.694 179.527 176.870 -0.061 0.000 1.089 97 L CA 2.009 56.825 54.840 -0.040 0.000 0.757 97 L CB -0.994 41.087 42.059 0.036 0.000 0.899 97 L HN 0.405 nan 8.230 nan 0.000 0.434 98 N N 0.270 118.924 118.700 -0.077 0.000 2.171 98 N HA -0.083 4.657 4.740 0.000 0.000 0.184 98 N C 1.909 177.355 175.510 -0.106 0.000 1.021 98 N CA 1.153 54.159 53.050 -0.073 0.000 0.854 98 N CB -0.201 38.249 38.487 -0.062 0.000 0.994 98 N HN 0.279 nan 8.380 nan 0.000 0.426 99 I N 0.673 121.129 120.570 -0.190 0.000 2.163 99 I HA -0.327 3.843 4.170 0.000 0.000 0.243 99 I C 2.039 178.100 176.117 -0.093 0.000 1.085 99 I CA 0.976 62.181 61.300 -0.159 0.000 1.347 99 I CB -0.270 37.596 38.000 -0.223 0.000 1.044 99 I HN 0.139 nan 8.210 nan 0.000 0.408 100 C N 0.002 119.198 119.300 -0.174 0.000 2.422 100 C HA -0.135 4.325 4.460 0.000 0.000 0.279 100 C C 2.731 177.740 174.990 0.033 0.000 1.305 100 C CA 0.596 59.527 59.018 -0.145 0.000 1.757 100 C CB -0.985 26.584 27.740 -0.285 0.000 1.962 100 C HN 0.488 nan 8.230 nan 0.000 0.499 101 E N 1.084 121.283 120.200 -0.003 0.000 2.076 101 E HA -0.112 4.238 4.350 0.000 0.000 0.190 101 E C 2.396 179.017 176.600 0.034 0.000 0.979 101 E CA 0.898 57.310 56.400 0.020 0.000 0.807 101 E CB 0.065 29.768 29.700 0.006 0.000 0.761 101 E HN 0.536 nan 8.360 nan 0.000 0.454 102 K N 0.908 121.322 120.400 0.024 0.000 2.097 102 K HA -0.115 4.205 4.320 0.000 0.000 0.205 102 K C 1.778 178.412 176.600 0.056 0.000 1.050 102 K CA 1.350 57.655 56.287 0.030 0.000 0.938 102 K CB -0.529 31.980 32.500 0.014 0.000 0.718 102 K HN 0.367 nan 8.250 nan 0.000 0.442 103 D N -0.738 119.720 120.400 0.097 0.000 2.103 103 D HA -0.110 4.530 4.640 0.000 0.000 0.199 103 D C 1.605 177.972 176.300 0.113 0.000 0.978 103 D CA 1.787 55.870 54.000 0.138 0.000 0.829 103 D CB -0.035 40.935 40.800 0.283 0.000 0.981 103 D HN 0.412 nan 8.370 nan 0.000 0.464 104 G N -0.256 108.627 108.800 0.139 0.000 2.179 104 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 104 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 104 G C 1.097 176.041 174.900 0.073 0.000 0.977 104 G CA 1.445 46.599 45.100 0.091 0.000 0.641 104 G HN 0.589 nan 8.290 nan 0.000 0.533 105 T N -2.313 112.276 114.554 0.059 0.000 3.054 105 T HA 0.556 4.906 4.350 0.000 0.000 0.255 105 T C 0.713 175.353 174.700 -0.100 0.000 1.035 105 T CA -0.248 61.824 62.100 -0.047 0.000 0.941 105 T CB 0.063 68.860 68.868 -0.117 0.000 1.026 105 T HN 0.212 nan 8.240 nan 0.000 0.533 106 F N 2.734 122.683 119.950 -0.002 0.000 2.456 106 F HA 0.333 4.860 4.527 0.000 0.000 0.358 106 F C 1.329 177.120 175.800 -0.014 0.000 1.095 106 F CA -0.580 57.413 58.000 -0.011 0.000 1.216 106 F CB 0.845 39.839 39.000 -0.010 0.000 1.125 106 F HN 0.030 nan 8.300 nan 0.000 0.549 107 D N 1.353 121.838 120.400 0.142 0.000 2.183 107 D HA -0.037 4.603 4.640 0.000 0.000 0.205 107 D C 0.130 176.470 176.300 0.067 0.000 0.962 107 D CA 1.215 55.258 54.000 0.072 0.000 0.849 107 D CB 0.049 40.865 40.800 0.026 0.000 0.978 107 D HN 0.642 nan 8.370 nan 0.000 0.488 108 N N -0.822 117.943 118.700 0.109 0.000 3.116 108 N HA 0.361 5.101 4.740 0.000 0.000 0.244 108 N C -1.571 174.008 175.510 0.115 0.000 1.485 108 N CA -0.833 52.251 53.050 0.057 0.000 0.884 108 N CB 1.830 40.319 38.487 0.004 0.000 1.415 108 N HN -0.044 nan 8.380 nan 0.000 0.524 109 I N -0.146 120.455 120.570 0.052 0.000 2.582 109 I HA 0.736 4.906 4.170 0.000 0.000 0.292 109 I C -1.725 174.551 176.117 0.265 0.000 1.066 109 I CA -0.699 60.680 61.300 0.132 0.000 1.053 109 I CB 1.381 39.398 38.000 0.028 0.000 1.241 109 I HN 0.776 nan 8.210 nan 0.000 0.421 110 Y N 6.246 126.639 120.300 0.156 0.000 2.670 110 Y HA 0.835 5.385 4.550 0.000 0.000 0.334 110 Y C -1.828 174.144 175.900 0.120 0.000 1.185 110 Y CA -1.136 57.059 58.100 0.160 0.000 1.053 110 Y CB 1.227 39.730 38.460 0.073 0.000 1.298 110 Y HN 0.720 nan 8.280 nan 0.000 0.459 111 L N -1.128 120.035 121.223 -0.099 0.000 2.892 111 L HA 0.650 4.990 4.340 0.000 0.000 0.269 111 L C -1.992 174.741 176.870 -0.230 0.000 1.058 111 L CA -1.070 53.595 54.840 -0.292 0.000 0.923 111 L CB 2.400 44.176 42.059 -0.472 0.000 1.518 111 L HN 0.815 nan 8.230 nan 0.000 0.402 112 H N 0.316 119.373 119.070 -0.022 0.000 2.466 112 H HA 0.718 5.274 4.556 0.000 0.000 0.338 112 H C -1.190 174.170 175.328 0.053 0.000 1.091 112 H CA -0.623 55.393 56.048 -0.054 0.000 1.207 112 H CB 2.719 32.305 29.762 -0.293 0.000 1.466 112 H HN 0.436 nan 8.280 nan 0.000 0.493 113 V N 3.753 123.780 119.914 0.189 0.000 2.483 113 V HA 0.060 4.180 4.120 0.000 0.000 0.297 113 V C 0.242 176.499 176.094 0.271 0.000 1.027 113 V CA -0.764 61.679 62.300 0.238 0.000 0.855 113 V CB 1.964 33.906 31.823 0.198 0.000 0.995 113 V HN 0.744 nan 8.190 nan 0.000 0.424 114 Q N 2.648 122.656 119.800 0.347 0.000 2.304 114 Q HA -0.004 4.336 4.340 0.000 0.000 0.315 114 Q C 1.511 177.562 176.000 0.086 0.000 1.075 114 Q CA 0.302 56.277 55.803 0.287 0.000 0.988 114 Q CB 0.603 29.391 28.738 0.083 0.000 1.146 114 Q HN 0.850 nan 8.270 nan 0.000 0.383 115 I N 0.217 120.757 120.570 -0.050 0.000 2.657 115 I HA -0.248 3.922 4.170 0.000 0.000 0.261 115 I C 1.461 177.573 176.117 -0.008 0.000 1.212 115 I CA 1.651 62.813 61.300 -0.231 0.000 1.453 115 I CB -0.272 37.536 38.000 -0.320 0.000 1.092 115 I HN 0.452 nan 8.210 nan 0.000 0.452 116 S N 0.042 115.758 115.700 0.028 0.000 2.528 116 S HA 0.029 4.499 4.470 0.000 0.000 0.219 116 S C 1.181 175.816 174.600 0.060 0.000 0.985 116 S CA -0.084 58.141 58.200 0.042 0.000 0.914 116 S CB -0.625 62.588 63.200 0.022 0.000 0.776 116 S HN 0.492 nan 8.310 nan 0.000 0.526 117 N N 2.747 121.496 118.700 0.082 0.000 2.971 117 N HA 0.117 4.857 4.740 0.000 0.000 0.294 117 N C 0.694 176.278 175.510 0.123 0.000 1.210 117 N CA 0.066 53.172 53.050 0.095 0.000 1.157 117 N CB -0.109 38.450 38.487 0.120 0.000 1.450 117 N HN 0.539 nan 8.380 nan 0.000 0.527 118 E N -0.220 120.039 120.200 0.098 0.000 2.085 118 E HA -0.212 4.138 4.350 0.000 0.000 0.194 118 E C 1.678 178.342 176.600 0.108 0.000 0.994 118 E CA 1.542 58.005 56.400 0.104 0.000 0.801 118 E CB 0.059 29.804 29.700 0.075 0.000 0.743 118 E HN 0.615 nan 8.360 nan 0.000 0.453 119 S N 0.975 116.725 115.700 0.083 0.000 2.383 119 S HA -0.089 4.381 4.470 0.000 0.000 0.227 119 S C 2.251 176.925 174.600 0.124 0.000 1.026 119 S CA 0.972 59.219 58.200 0.077 0.000 0.981 119 S CB -0.116 63.099 63.200 0.026 0.000 0.818 119 S HN 0.273 nan 8.310 nan 0.000 0.472 120 A N 1.934 124.839 122.820 0.142 0.000 1.902 120 A HA 0.099 4.419 4.320 0.000 0.000 0.217 120 A C 2.223 180.027 177.584 0.366 0.000 1.181 120 A CA 1.456 53.640 52.037 0.245 0.000 0.623 120 A CB -0.870 18.290 19.000 0.266 0.000 0.818 120 A HN 0.611 nan 8.150 nan 0.000 0.443 121 I N -0.185 120.552 120.570 0.278 0.000 2.127 121 I HA -0.273 3.897 4.170 0.000 0.000 0.241 121 I C 2.110 178.356 176.117 0.216 0.000 1.075 121 I CA 1.601 63.051 61.300 0.250 0.000 1.334 121 I CB -0.528 37.588 38.000 0.194 0.000 1.040 121 I HN 0.249 nan 8.210 nan 0.000 0.405 122 D N 0.617 121.123 120.400 0.176 0.000 2.106 122 D HA -0.247 4.393 4.640 0.000 0.000 0.191 122 D C 1.953 178.352 176.300 0.166 0.000 0.997 122 D CA 1.516 55.602 54.000 0.144 0.000 0.834 122 D CB -0.365 40.508 40.800 0.121 0.000 0.956 122 D HN 0.259 nan 8.370 nan 0.000 0.448 123 F N 0.611 120.582 119.950 0.036 0.000 2.046 123 F HA -0.293 4.234 4.527 0.000 0.000 0.297 123 F C 2.235 178.054 175.800 0.032 0.000 1.123 123 F CA 1.546 59.533 58.000 -0.021 0.000 1.199 123 F CB -0.766 38.110 39.000 -0.208 0.000 0.972 123 F HN -0.027 nan 8.300 nan 0.000 0.474 124 Y N 0.383 120.674 120.300 -0.015 0.000 2.293 124 Y HA -0.059 4.491 4.550 0.000 0.000 0.291 124 Y C 2.598 178.555 175.900 0.096 0.000 1.137 124 Y CA 1.365 59.338 58.100 -0.213 0.000 1.202 124 Y CB -0.529 37.723 38.460 -0.345 0.000 0.990 124 Y HN -0.018 nan 8.280 nan 0.000 0.537 125 R N 0.273 120.920 120.500 0.246 0.000 2.115 125 R HA -0.162 4.178 4.340 0.000 0.000 0.230 125 R C 2.185 178.561 176.300 0.127 0.000 1.111 125 R CA 1.171 57.391 56.100 0.201 0.000 0.976 125 R CB -0.262 30.117 30.300 0.132 0.000 0.870 125 R HN 0.312 nan 8.270 nan 0.000 0.445 126 K N 0.316 120.747 120.400 0.051 0.000 2.152 126 K HA -0.138 4.182 4.320 0.000 0.000 0.206 126 K C 1.066 177.549 176.600 -0.194 0.000 1.048 126 K CA 1.438 57.661 56.287 -0.106 0.000 0.933 126 K CB -0.063 32.315 32.500 -0.203 0.000 0.721 126 K HN 0.062 nan 8.250 nan 0.000 0.447 127 F N -0.219 119.704 119.950 -0.044 0.000 2.732 127 F HA 0.244 4.771 4.527 0.000 0.000 0.303 127 F C 1.297 177.171 175.800 0.122 0.000 1.110 127 F CA 0.418 58.442 58.000 0.040 0.000 1.355 127 F CB 0.968 40.008 39.000 0.067 0.000 1.081 127 F HN 0.293 nan 8.300 nan 0.000 0.565 128 G N -0.101 108.839 108.800 0.234 0.000 2.141 128 G HA2 -0.299 3.661 3.960 0.000 0.000 0.242 128 G HA3 -0.299 3.661 3.960 0.000 0.000 0.242 128 G C 0.196 175.158 174.900 0.103 0.000 0.982 128 G CA -0.633 44.542 45.100 0.126 0.000 0.662 128 G HN 0.235 nan 8.290 nan 0.000 0.527 129 F N 1.004 121.019 119.950 0.109 0.000 2.459 129 F HA 0.541 5.068 4.527 0.000 0.000 0.346 129 F C 1.082 176.912 175.800 0.051 0.000 1.128 129 F CA 0.231 58.282 58.000 0.085 0.000 1.268 129 F CB 0.704 39.781 39.000 0.128 0.000 1.161 129 F HN 0.092 nan 8.300 nan 0.000 0.583 130 E N 2.137 122.432 120.200 0.160 0.000 2.266 130 E HA 0.383 4.733 4.350 0.000 0.000 0.268 130 E C -0.989 175.644 176.600 0.054 0.000 0.879 130 E CA -0.920 55.527 56.400 0.077 0.000 0.762 130 E CB 2.262 31.975 29.700 0.021 0.000 1.199 130 E HN 0.392 nan 8.360 nan 0.000 0.422 131 I N 4.232 124.799 120.570 -0.005 0.000 2.578 131 I HA -0.040 4.130 4.170 0.000 0.000 0.286 131 I C 1.144 177.242 176.117 -0.033 0.000 1.126 131 I CA 0.681 61.944 61.300 -0.061 0.000 1.380 131 I CB 0.028 37.891 38.000 -0.229 0.000 1.408 131 I HN 0.557 nan 8.210 nan 0.000 0.532 132 I N 2.383 122.946 120.570 -0.012 0.000 4.018 132 I HA 0.448 4.618 4.170 0.000 0.000 0.337 132 I C 0.409 176.523 176.117 -0.005 0.000 1.327 132 I CA 0.078 61.369 61.300 -0.015 0.000 1.100 132 I CB 0.245 38.229 38.000 -0.026 0.000 1.025 132 I HN 0.620 nan 8.210 nan 0.000 0.396 133 E N 0.209 120.420 120.200 0.018 0.000 2.419 133 E HA 0.328 4.678 4.350 0.000 0.000 0.285 133 E C -1.431 175.236 176.600 0.113 0.000 1.079 133 E CA -0.549 55.877 56.400 0.045 0.000 0.864 133 E CB 1.626 31.340 29.700 0.023 0.000 1.216 133 E HN 0.081 nan 8.360 nan 0.000 0.428 134 T N 3.540 118.173 114.554 0.132 0.000 2.815 134 T HA 0.375 4.725 4.350 0.000 0.000 0.289 134 T C -0.802 173.953 174.700 0.092 0.000 1.000 134 T CA -0.734 61.467 62.100 0.169 0.000 0.958 134 T CB 0.909 69.903 68.868 0.211 0.000 0.944 134 T HN 0.215 nan 8.240 nan 0.000 0.442 135 K N 3.093 123.537 120.400 0.073 0.000 2.248 135 K HA 0.311 4.631 4.320 0.000 0.000 0.281 135 K C -0.022 176.619 176.600 0.069 0.000 1.054 135 K CA -0.653 55.677 56.287 0.072 0.000 0.903 135 K CB 1.394 33.944 32.500 0.083 0.000 1.077 135 K HN 0.367 nan 8.250 nan 0.000 0.474 136 K N 2.327 122.765 120.400 0.063 0.000 2.350 136 K HA 0.055 4.375 4.320 0.000 0.000 0.279 136 K C 0.100 176.736 176.600 0.061 0.000 1.027 136 K CA -0.033 56.288 56.287 0.057 0.000 0.969 136 K CB 0.335 32.862 32.500 0.045 0.000 0.954 136 K HN 0.581 nan 8.250 nan 0.000 0.474 137 N N 1.736 120.475 118.700 0.064 0.000 2.747 137 N HA -0.266 4.474 4.740 0.000 0.000 0.249 137 N C 0.219 175.745 175.510 0.026 0.000 1.107 137 N CA 0.658 53.738 53.050 0.051 0.000 0.707 137 N CB -1.172 37.331 38.487 0.027 0.000 1.054 137 N HN 0.652 nan 8.380 nan 0.000 0.555 138 Y N 0.466 120.691 120.300 -0.124 0.000 2.128 138 Y HA -0.155 4.395 4.550 0.000 0.000 0.284 138 Y C 0.523 176.240 175.900 -0.305 0.000 1.154 138 Y CA 1.717 59.647 58.100 -0.283 0.000 1.149 138 Y CB 0.029 38.207 38.460 -0.471 0.000 0.976 138 Y HN 0.182 nan 8.280 nan 0.000 0.505 139 Y N 0.393 120.689 120.300 -0.006 0.000 2.313 139 Y HA 0.426 4.976 4.550 0.000 0.000 0.332 139 Y C 1.353 177.199 175.900 -0.089 0.000 1.071 139 Y CA -0.223 57.822 58.100 -0.091 0.000 1.169 139 Y CB 0.823 39.297 38.460 0.023 0.000 1.192 139 Y HN 0.002 nan 8.280 nan 0.000 0.487 140 K N 1.459 121.875 120.400 0.027 0.000 2.007 140 K HA -0.067 4.253 4.320 0.000 0.000 0.206 140 K C 2.000 178.608 176.600 0.012 0.000 1.047 140 K CA 1.722 58.004 56.287 -0.008 0.000 0.937 140 K CB -0.318 32.153 32.500 -0.048 0.000 0.718 140 K HN 0.476 nan 8.250 nan 0.000 0.438 141 R N -0.548 119.957 120.500 0.009 0.000 2.308 141 R HA 0.349 4.689 4.340 0.000 0.000 0.202 141 R C 1.188 177.478 176.300 -0.016 0.000 0.898 141 R CA 0.503 56.596 56.100 -0.012 0.000 1.046 141 R CB -0.526 29.754 30.300 -0.033 0.000 1.026 141 R HN 0.781 nan 8.270 nan 0.000 0.512 142 I N -1.337 119.225 120.570 -0.014 0.000 2.750 142 I HA 0.609 4.779 4.170 0.000 0.000 0.308 142 I C -0.592 175.518 176.117 -0.011 0.000 1.016 142 I CA -0.987 60.285 61.300 -0.047 0.000 1.098 142 I CB 1.907 39.825 38.000 -0.137 0.000 1.279 142 I HN -0.065 nan 8.210 nan 0.000 0.454 143 E N 4.006 124.193 120.200 -0.021 0.000 2.183 143 E HA 0.475 4.825 4.350 0.000 0.000 0.271 143 E C -2.563 174.032 176.600 -0.008 0.000 0.919 143 E CA -1.827 54.574 56.400 0.001 0.000 0.781 143 E CB 1.366 31.066 29.700 0.000 0.000 1.140 143 E HN 0.509 nan 8.360 nan 0.000 0.402 144 P HA 0.119 nan 4.420 nan 0.000 0.274 144 P C -0.021 177.348 177.300 0.115 0.000 1.237 144 P CA -0.229 62.901 63.100 0.050 0.000 0.793 144 P CB 0.961 32.687 31.700 0.043 0.000 0.977 145 A N 1.313 124.212 122.820 0.131 0.000 2.123 145 A HA 0.019 4.339 4.320 0.000 0.000 0.214 145 A C 0.540 178.281 177.584 0.261 0.000 1.152 145 A CA 0.613 52.775 52.037 0.209 0.000 0.728 145 A CB -0.498 18.574 19.000 0.120 0.000 0.814 145 A HN 0.495 nan 8.150 nan 0.000 0.464 146 D N 0.010 120.514 120.400 0.172 0.000 2.313 146 D HA 0.569 5.209 4.640 0.000 0.000 0.247 146 D C -0.113 176.260 176.300 0.122 0.000 1.094 146 D CA 0.591 54.658 54.000 0.110 0.000 0.925 146 D CB 1.358 42.181 40.800 0.039 0.000 1.188 146 D HN 0.279 nan 8.370 nan 0.000 0.430 147 A N 1.658 124.495 122.820 0.029 0.000 2.449 147 A HA 0.464 4.784 4.320 0.000 0.000 0.302 147 A C -0.911 176.658 177.584 -0.025 0.000 1.048 147 A CA -0.777 51.264 52.037 0.005 0.000 0.708 147 A CB 1.089 19.974 19.000 -0.191 0.000 1.274 147 A HN 0.504 nan 8.150 nan 0.000 0.410 148 H N 0.701 119.815 119.070 0.075 0.000 2.525 148 H HA 0.392 4.948 4.556 0.000 0.000 0.339 148 H C -0.342 174.967 175.328 -0.031 0.000 1.109 148 H CA -0.248 55.821 56.048 0.034 0.000 1.352 148 H CB 1.480 31.273 29.762 0.052 0.000 1.461 148 H HN 0.312 nan 8.280 nan 0.000 0.533 149 V N 5.404 125.356 119.914 0.062 0.000 2.364 149 V HA 0.070 4.190 4.120 0.000 0.000 0.272 149 V C -0.017 176.074 176.094 -0.004 0.000 1.036 149 V CA -0.601 61.632 62.300 -0.111 0.000 0.880 149 V CB 0.692 32.433 31.823 -0.137 0.000 0.991 149 V HN 0.340 nan 8.190 nan 0.000 0.460 150 L N 5.075 126.302 121.223 0.007 0.000 2.295 150 L HA 0.605 4.945 4.340 0.000 0.000 0.285 150 L C -0.095 176.919 176.870 0.241 0.000 1.035 150 L CA 0.315 55.218 54.840 0.105 0.000 0.806 150 L CB 1.374 43.458 42.059 0.041 0.000 1.214 150 L HN 0.732 nan 8.230 nan 0.000 0.426 151 Q N 2.658 122.584 119.800 0.211 0.000 2.359 151 Q HA 0.443 4.783 4.340 0.000 0.000 0.274 151 Q C -1.366 174.508 176.000 -0.210 0.000 1.074 151 Q CA -0.833 55.020 55.803 0.084 0.000 0.810 151 Q CB 2.251 31.000 28.738 0.017 0.000 1.342 151 Q HN 0.513 nan 8.270 nan 0.000 0.427 152 K N 3.113 123.153 120.400 -0.600 0.000 2.358 152 K HA 0.358 4.678 4.320 0.000 0.000 0.260 152 K C -1.077 175.332 176.600 -0.319 0.000 0.956 152 K CA -0.673 55.215 56.287 -0.666 0.000 0.834 152 K CB 0.853 32.592 32.500 -1.268 0.000 1.102 152 K HN 0.571 nan 8.250 nan 0.000 0.431 153 N N 3.805 122.391 118.700 -0.189 0.000 2.475 153 N HA 0.106 4.846 4.740 0.000 0.000 0.267 153 N C 0.579 176.038 175.510 -0.085 0.000 1.169 153 N CA 0.090 53.078 53.050 -0.105 0.000 0.947 153 N CB 0.770 39.214 38.487 -0.073 0.000 1.061 153 N HN 0.547 nan 8.380 nan 0.000 0.466 154 L N 1.075 122.272 121.223 -0.044 0.000 2.500 154 L HA 0.184 4.524 4.340 0.000 0.000 0.219 154 L C 1.505 178.377 176.870 0.003 0.000 1.057 154 L CA 0.152 54.982 54.840 -0.017 0.000 0.854 154 L CB -0.462 41.606 42.059 0.015 0.000 1.078 154 L HN 0.446 nan 8.230 nan 0.000 0.480 155 K N 0.000 120.403 120.400 0.005 0.000 2.780 155 K HA 0.000 4.320 4.320 0.000 0.000 0.191 155 K CA 0.000 56.291 56.287 0.007 0.000 0.838 155 K CB 0.000 32.503 32.500 0.005 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543