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 1rfz_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXSEFIXN NLEQTARRWL EERGVTVEKI AELVYYLQSK YHPDLTXEEC DATA SEQUENCE IENVNRVISK REVQNAILTG IQLDKLAEDG RLDEPLQSII RRDEGLYGVD DATA SEQUENCE EILALSIVNV YGSIGFTNYG YIDKQKPGIL QYLNDKSTGK CNTFLDDIVG DATA SEQUENCE AIAAAASSRL AHRA 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.614 174.600 0.023 0.000 1.055 -2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 -2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 -1 N N 1.856 120.568 118.700 0.020 0.000 2.387 -1 N HA 0.108 4.851 4.740 0.005 0.000 0.176 -1 N C 0.873 176.403 175.510 0.032 0.000 1.022 -1 N CA 0.848 53.910 53.050 0.021 0.000 0.883 -1 N CB -0.010 38.484 38.487 0.013 0.000 1.019 -1 N HN 0.831 nan 8.380 nan 0.000 0.435 3 E N 1.093 121.326 120.200 0.055 0.000 2.051 3 E HA -0.103 4.250 4.350 0.005 0.000 0.192 3 E C 1.688 178.320 176.600 0.055 0.000 0.991 3 E CA 1.514 57.939 56.400 0.043 0.000 0.799 3 E CB -0.188 29.544 29.700 0.054 0.000 0.748 3 E HN 0.471 nan 8.360 nan 0.000 0.449 4 F N 1.825 121.765 119.950 -0.018 0.000 2.126 4 F HA -0.116 4.414 4.527 0.005 0.000 0.299 4 F C 1.173 176.958 175.800 -0.024 0.000 1.096 4 F CA 0.941 58.930 58.000 -0.019 0.000 1.255 4 F CB -0.067 38.925 39.000 -0.014 0.000 0.997 4 F HN -0.182 nan 8.300 nan 0.000 0.479 8 N N 0.520 119.041 118.700 -0.299 0.000 2.696 8 N HA 0.404 5.147 4.740 0.005 0.000 0.308 8 N C 0.132 175.477 175.510 -0.276 0.000 1.915 8 N CA -0.011 52.855 53.050 -0.307 0.000 0.906 8 N CB 0.886 39.084 38.487 -0.481 0.000 1.284 8 N HN 0.065 nan 8.380 nan 0.000 0.488 9 L N -0.762 120.328 121.223 -0.222 0.000 2.425 9 L HA 0.204 4.547 4.340 0.005 0.000 0.215 9 L C 2.205 178.946 176.870 -0.215 0.000 1.065 9 L CA 0.320 55.020 54.840 -0.235 0.000 0.842 9 L CB 0.087 42.015 42.059 -0.218 0.000 1.033 9 L HN 0.402 nan 8.230 nan 0.000 0.474 10 E N 1.469 121.574 120.200 -0.159 0.000 2.045 10 E HA -0.383 3.970 4.350 0.005 0.000 0.212 10 E C 2.026 178.557 176.600 -0.115 0.000 1.039 10 E CA 2.662 58.989 56.400 -0.122 0.000 0.860 10 E CB -0.088 29.561 29.700 -0.085 0.000 0.776 10 E HN 0.594 nan 8.360 nan 0.000 0.467 11 Q N -0.485 119.256 119.800 -0.097 0.000 2.226 11 Q HA -0.124 4.219 4.340 0.005 0.000 0.204 11 Q C 1.941 177.887 176.000 -0.089 0.000 0.975 11 Q CA 2.114 57.876 55.803 -0.068 0.000 0.866 11 Q CB -0.293 28.420 28.738 -0.042 0.000 0.915 11 Q HN 0.163 nan 8.270 nan 0.000 0.440 12 T N 0.845 115.297 114.554 -0.170 0.000 2.777 12 T HA -0.044 4.309 4.350 0.005 0.000 0.266 12 T C 2.013 176.468 174.700 -0.408 0.000 1.040 12 T CA 1.245 63.179 62.100 -0.276 0.000 1.141 12 T CB -0.460 68.160 68.868 -0.413 0.000 0.868 12 T HN 0.537 nan 8.240 nan 0.000 0.444 13 A N 1.912 124.517 122.820 -0.358 0.000 1.908 13 A HA -0.161 4.162 4.320 0.005 0.000 0.218 13 A C 2.390 179.931 177.584 -0.071 0.000 1.181 13 A CA 1.595 53.473 52.037 -0.266 0.000 0.627 13 A CB -0.532 18.355 19.000 -0.189 0.000 0.818 13 A HN 0.405 nan 8.150 nan 0.000 0.445 14 R N -0.794 119.679 120.500 -0.045 0.000 2.073 14 R HA -0.087 4.256 4.340 0.005 0.000 0.234 14 R C 2.541 178.886 176.300 0.074 0.000 1.134 14 R CA 1.568 57.679 56.100 0.018 0.000 0.952 14 R CB -0.304 29.999 30.300 0.006 0.000 0.850 14 R HN 0.500 nan 8.270 nan 0.000 0.433 15 R N -0.467 120.088 120.500 0.091 0.000 2.073 15 R HA -0.168 4.175 4.340 0.005 0.000 0.234 15 R C 2.038 178.510 176.300 0.287 0.000 1.134 15 R CA 1.529 57.731 56.100 0.171 0.000 0.952 15 R CB -0.349 30.070 30.300 0.198 0.000 0.850 15 R HN 0.287 nan 8.270 nan 0.000 0.433 16 W N 1.303 122.609 121.300 0.010 0.000 2.342 16 W HA -0.088 4.575 4.660 0.005 0.000 0.297 16 W C 2.083 178.617 176.519 0.025 0.000 1.213 16 W CA 0.726 58.079 57.345 0.015 0.000 1.251 16 W CB -0.825 28.640 29.460 0.008 0.000 1.136 16 W HN 0.056 nan 8.180 nan 0.000 0.526 17 L N -0.210 121.165 121.223 0.254 0.000 2.046 17 L HA -0.205 4.138 4.340 0.005 0.000 0.208 17 L C 2.356 179.303 176.870 0.129 0.000 1.077 17 L CA 1.509 56.447 54.840 0.165 0.000 0.747 17 L CB -0.764 41.366 42.059 0.118 0.000 0.896 17 L HN 0.011 nan 8.230 nan 0.000 0.432 18 E N -0.039 120.231 120.200 0.116 0.000 2.077 18 E HA -0.245 4.108 4.350 0.005 0.000 0.193 18 E C 2.035 178.679 176.600 0.074 0.000 0.989 18 E CA 1.218 57.668 56.400 0.082 0.000 0.800 18 E CB -0.116 29.627 29.700 0.071 0.000 0.746 18 E HN 0.537 nan 8.360 nan 0.000 0.452 19 E N 0.369 120.619 120.200 0.084 0.000 2.153 19 E HA -0.130 4.223 4.350 0.005 0.000 0.194 19 E C 1.566 178.195 176.600 0.048 0.000 0.988 19 E CA 0.568 56.995 56.400 0.045 0.000 0.811 19 E CB 0.144 29.849 29.700 0.009 0.000 0.746 19 E HN 0.006 nan 8.360 nan 0.000 0.466 20 R N -0.393 120.155 120.500 0.080 0.000 2.356 20 R HA 0.104 4.447 4.340 0.005 0.000 0.234 20 R C 0.891 177.281 176.300 0.149 0.000 0.929 20 R CA 0.600 56.761 56.100 0.102 0.000 1.084 20 R CB 0.371 30.737 30.300 0.110 0.000 1.105 20 R HN 0.292 nan 8.270 nan 0.000 0.515 21 G N 0.273 109.137 108.800 0.108 0.000 2.143 21 G HA2 -0.249 3.714 3.960 0.005 0.000 0.249 21 G HA3 -0.249 3.714 3.960 0.005 0.000 0.249 21 G C -0.054 174.896 174.900 0.084 0.000 0.981 21 G CA 0.200 45.350 45.100 0.083 0.000 0.665 21 G HN 0.168 nan 8.290 nan 0.000 0.528 22 V N 0.795 120.766 119.914 0.096 0.000 2.448 22 V HA 0.724 4.847 4.120 0.005 0.000 0.295 22 V C 0.467 176.600 176.094 0.065 0.000 1.025 22 V CA -0.212 62.141 62.300 0.087 0.000 0.859 22 V CB 1.844 33.732 31.823 0.108 0.000 0.988 22 V HN 0.265 nan 8.190 nan 0.000 0.431 23 T N 3.222 117.805 114.554 0.048 0.000 2.925 23 T HA 0.328 4.681 4.350 0.005 0.000 0.285 23 T C 1.126 175.850 174.700 0.039 0.000 1.021 23 T CA -0.361 61.761 62.100 0.037 0.000 1.042 23 T CB 2.013 70.893 68.868 0.021 0.000 1.037 23 T HN 0.307 nan 8.240 nan 0.000 0.481 24 V N 1.834 121.769 119.914 0.034 0.000 2.490 24 V HA -0.126 3.997 4.120 0.005 0.000 0.250 24 V C 2.490 178.602 176.094 0.031 0.000 1.061 24 V CA 1.716 64.036 62.300 0.033 0.000 1.064 24 V CB -0.502 31.337 31.823 0.027 0.000 0.670 24 V HN 0.845 nan 8.190 nan 0.000 0.461 25 E N 0.016 120.229 120.200 0.023 0.000 2.023 25 E HA -0.235 4.118 4.350 0.005 0.000 0.196 25 E C 2.377 178.992 176.600 0.025 0.000 1.003 25 E CA 1.268 57.678 56.400 0.017 0.000 0.809 25 E CB -0.105 29.598 29.700 0.005 0.000 0.755 25 E HN 0.436 nan 8.360 nan 0.000 0.449 26 K N 0.508 120.924 120.400 0.027 0.000 2.074 26 K HA -0.175 4.148 4.320 0.005 0.000 0.209 26 K C 2.160 178.788 176.600 0.047 0.000 1.048 26 K CA 1.119 57.426 56.287 0.035 0.000 0.926 26 K CB -0.565 31.957 32.500 0.035 0.000 0.713 26 K HN 0.293 nan 8.250 nan 0.000 0.444 27 I N 0.919 121.518 120.570 0.049 0.000 2.252 27 I HA -0.226 3.947 4.170 0.005 0.000 0.245 27 I C 2.504 178.659 176.117 0.063 0.000 1.102 27 I CA 1.065 62.398 61.300 0.055 0.000 1.385 27 I CB -0.524 37.509 38.000 0.056 0.000 1.064 27 I HN 0.038 nan 8.210 nan 0.000 0.414 28 A N 0.587 123.442 122.820 0.059 0.000 1.948 28 A HA -0.267 4.056 4.320 0.005 0.000 0.220 28 A C 2.207 179.858 177.584 0.112 0.000 1.177 28 A CA 1.907 53.987 52.037 0.072 0.000 0.636 28 A CB -0.672 18.357 19.000 0.048 0.000 0.815 28 A HN 0.470 nan 8.150 nan 0.000 0.449 29 E N -0.442 119.816 120.200 0.097 0.000 2.204 29 E HA -0.142 4.210 4.350 0.005 0.000 0.195 29 E C 1.863 178.589 176.600 0.210 0.000 0.990 29 E CA 1.025 57.508 56.400 0.139 0.000 0.821 29 E CB -0.225 29.525 29.700 0.084 0.000 0.750 29 E HN 0.695 nan 8.360 nan 0.000 0.477 30 L N -0.049 121.253 121.223 0.130 0.000 2.095 30 L HA -0.120 4.223 4.340 0.005 0.000 0.204 30 L C 2.420 179.384 176.870 0.158 0.000 1.080 30 L CA 0.486 55.378 54.840 0.087 0.000 0.759 30 L CB -0.422 41.636 42.059 -0.001 0.000 0.914 30 L HN 0.034 nan 8.230 nan 0.000 0.439 31 V N -0.537 119.466 119.914 0.149 0.000 2.332 31 V HA -0.351 3.772 4.120 0.005 0.000 0.248 31 V C 2.303 178.519 176.094 0.203 0.000 1.055 31 V CA 1.966 64.354 62.300 0.146 0.000 1.038 31 V CB -0.720 31.168 31.823 0.107 0.000 0.651 31 V HN 0.356 nan 8.190 nan 0.000 0.450 32 Y N 0.268 120.644 120.300 0.125 0.000 2.030 32 Y HA -0.393 4.160 4.550 0.005 0.000 0.274 32 Y C 2.511 178.537 175.900 0.210 0.000 1.153 32 Y CA 2.067 60.250 58.100 0.138 0.000 1.115 32 Y CB -1.020 37.508 38.460 0.112 0.000 0.969 32 Y HN 0.372 nan 8.280 nan 0.000 0.488 33 Y N 0.067 120.423 120.300 0.094 0.000 2.132 33 Y HA -0.354 4.199 4.550 0.005 0.000 0.280 33 Y C 2.072 177.994 175.900 0.037 0.000 1.193 33 Y CA 2.123 60.245 58.100 0.036 0.000 1.157 33 Y CB -0.500 38.012 38.460 0.087 0.000 0.966 33 Y HN 0.228 nan 8.280 nan 0.000 0.511 34 L N -0.264 121.236 121.223 0.462 0.000 2.217 34 L HA -0.147 4.196 4.340 0.005 0.000 0.211 34 L C 1.937 178.946 176.870 0.231 0.000 1.107 34 L CA 0.919 55.984 54.840 0.376 0.000 0.783 34 L CB -0.263 41.959 42.059 0.272 0.000 0.919 34 L HN 0.330 nan 8.230 nan 0.000 0.442 35 Q N -1.366 118.520 119.800 0.144 0.000 2.214 35 Q HA 0.079 4.421 4.340 0.005 0.000 0.229 35 Q C 2.205 178.287 176.000 0.138 0.000 0.835 35 Q CA 0.737 56.654 55.803 0.191 0.000 0.953 35 Q CB 0.843 29.662 28.738 0.136 0.000 1.131 35 Q HN 0.501 nan 8.270 nan 0.000 0.501 36 S N 0.928 116.509 115.700 -0.198 0.000 2.399 36 S HA -0.139 4.334 4.470 0.005 0.000 0.231 36 S C 1.866 176.345 174.600 -0.201 0.000 1.022 36 S CA 1.127 59.092 58.200 -0.393 0.000 0.983 36 S CB -0.148 62.404 63.200 -1.080 0.000 0.803 36 S HN 0.237 nan 8.310 nan 0.000 0.480 37 K N -0.072 120.209 120.400 -0.200 0.000 2.360 37 K HA -0.059 4.264 4.320 0.005 0.000 0.201 37 K C 0.674 176.927 176.600 -0.579 0.000 1.046 37 K CA 1.082 57.135 56.287 -0.391 0.000 0.945 37 K CB -0.133 32.059 32.500 -0.513 0.000 0.750 37 K HN 0.613 nan 8.250 nan 0.000 0.464 38 Y N -1.811 118.392 120.300 -0.161 0.000 2.426 38 Y HA 0.213 4.764 4.550 0.002 0.000 0.249 38 Y C 0.049 175.601 175.900 -0.580 0.000 1.103 38 Y CA -0.374 57.532 58.100 -0.323 0.000 1.256 38 Y CB 0.824 39.088 38.460 -0.327 0.000 1.208 38 Y HN 0.011 nan 8.280 nan 0.000 0.519 39 H N -0.533 118.576 119.070 0.065 0.000 2.538 39 H HA 0.234 4.792 4.556 0.003 0.000 0.239 39 H C -2.368 172.964 175.328 0.007 0.000 1.401 39 H CA -1.653 54.418 56.048 0.038 0.000 1.499 39 H CB 1.298 31.090 29.762 0.051 0.000 1.624 39 H HN 0.063 nan 8.280 nan 0.000 0.524 40 P HA -0.139 nan 4.420 nan 0.000 0.220 40 P C 1.124 178.484 177.300 0.101 0.000 1.148 40 P CA 1.162 64.287 63.100 0.041 0.000 0.803 40 P CB 0.297 31.997 31.700 0.000 0.000 0.782 41 D N -1.391 119.074 120.400 0.108 0.000 2.319 41 D HA -0.008 4.635 4.640 0.005 0.000 0.230 41 D C 0.481 176.860 176.300 0.131 0.000 1.094 41 D CA -0.221 53.843 54.000 0.106 0.000 0.856 41 D CB -0.748 40.101 40.800 0.082 0.000 0.915 41 D HN 0.067 nan 8.370 nan 0.000 0.517 42 L N 2.431 123.762 121.223 0.180 0.000 2.462 42 L HA 0.214 4.557 4.340 0.005 0.000 0.272 42 L C 0.455 177.459 176.870 0.223 0.000 1.166 42 L CA 0.053 55.009 54.840 0.194 0.000 0.880 42 L CB 0.432 42.622 42.059 0.218 0.000 1.142 42 L HN 0.129 nan 8.230 nan 0.000 0.473 46 E N 0.546 120.757 120.200 0.018 0.000 2.265 46 E HA -0.134 4.218 4.350 0.005 0.000 0.196 46 E C 1.460 178.068 176.600 0.014 0.000 0.996 46 E CA 1.406 57.812 56.400 0.010 0.000 0.832 46 E CB 0.018 29.721 29.700 0.004 0.000 0.756 46 E HN 0.390 nan 8.360 nan 0.000 0.491 47 C N -0.068 119.256 119.300 0.039 0.000 2.489 47 C HA -0.039 4.424 4.460 0.005 0.000 0.279 47 C C 2.458 177.467 174.990 0.032 0.000 1.266 47 C CA 0.249 59.299 59.018 0.052 0.000 1.707 47 C CB -0.764 27.038 27.740 0.103 0.000 2.059 47 C HN 0.489 nan 8.230 nan 0.000 0.481 48 I N 1.124 121.710 120.570 0.027 0.000 2.118 48 I HA -0.273 3.900 4.170 0.005 0.000 0.241 48 I C 2.534 178.658 176.117 0.013 0.000 1.070 48 I CA 1.807 63.118 61.300 0.020 0.000 1.327 48 I CB -0.744 37.264 38.000 0.013 0.000 1.034 48 I HN 0.475 nan 8.210 nan 0.000 0.405 49 E N 0.660 120.865 120.200 0.007 0.000 2.130 49 E HA -0.248 4.104 4.350 0.005 0.000 0.196 49 E C 1.900 178.498 176.600 -0.003 0.000 0.998 49 E CA 1.293 57.694 56.400 0.002 0.000 0.806 49 E CB -0.280 29.418 29.700 -0.003 0.000 0.738 49 E HN 0.528 nan 8.360 nan 0.000 0.459 50 N N 0.329 119.022 118.700 -0.013 0.000 2.216 50 N HA -0.090 4.653 4.740 0.005 0.000 0.183 50 N C 1.961 177.468 175.510 -0.006 0.000 1.017 50 N CA 0.737 53.766 53.050 -0.035 0.000 0.861 50 N CB 0.139 38.588 38.487 -0.063 0.000 0.986 50 N HN 0.016 nan 8.380 nan 0.000 0.428 51 V N 2.354 122.277 119.914 0.015 0.000 2.358 51 V HA -0.167 3.956 4.120 0.005 0.000 0.246 51 V C 1.916 178.032 176.094 0.037 0.000 1.047 51 V CA 1.227 63.547 62.300 0.033 0.000 1.035 51 V CB -0.466 31.379 31.823 0.037 0.000 0.658 51 V HN 0.295 nan 8.190 nan 0.000 0.452 52 N N 0.330 119.046 118.700 0.027 0.000 2.104 52 N HA -0.149 4.594 4.740 0.005 0.000 0.190 52 N C 1.940 177.469 175.510 0.033 0.000 1.024 52 N CA 1.105 54.170 53.050 0.024 0.000 0.853 52 N CB -0.368 38.128 38.487 0.016 0.000 1.008 52 N HN 0.335 nan 8.380 nan 0.000 0.424 53 R N 0.750 121.276 120.500 0.043 0.000 2.120 53 R HA 0.018 4.361 4.340 0.005 0.000 0.234 53 R C 2.192 178.569 176.300 0.128 0.000 1.123 53 R CA 0.328 56.472 56.100 0.074 0.000 0.975 53 R CB -1.027 29.318 30.300 0.075 0.000 0.866 53 R HN 0.146 nan 8.270 nan 0.000 0.446 54 V N 1.327 121.327 119.914 0.142 0.000 2.283 54 V HA -0.156 3.967 4.120 0.005 0.000 0.243 54 V C 2.332 178.466 176.094 0.067 0.000 1.039 54 V CA 1.460 63.866 62.300 0.177 0.000 1.016 54 V CB -0.346 31.575 31.823 0.164 0.000 0.650 54 V HN 0.174 nan 8.190 nan 0.000 0.449 55 I N 1.245 121.840 120.570 0.043 0.000 2.657 55 I HA -0.189 3.984 4.170 0.005 0.000 0.261 55 I C 2.328 178.437 176.117 -0.013 0.000 1.212 55 I CA 1.571 62.876 61.300 0.008 0.000 1.453 55 I CB -0.381 37.624 38.000 0.009 0.000 1.092 55 I HN 0.467 nan 8.210 nan 0.000 0.452 56 S N -0.004 115.696 115.700 -0.001 0.000 2.607 56 S HA 0.003 4.476 4.470 0.005 0.000 0.224 56 S C 0.774 175.353 174.600 -0.036 0.000 0.969 56 S CA -0.001 58.188 58.200 -0.018 0.000 0.927 56 S CB -0.134 63.064 63.200 -0.003 0.000 0.772 56 S HN 0.105 nan 8.310 nan 0.000 0.533 57 K N 2.173 122.548 120.400 -0.041 0.000 2.258 57 K HA 0.345 4.668 4.320 0.005 0.000 0.284 57 K C 1.017 177.570 176.600 -0.078 0.000 1.051 57 K CA -0.559 55.686 56.287 -0.071 0.000 0.923 57 K CB 0.836 33.277 32.500 -0.099 0.000 1.046 57 K HN 0.224 nan 8.250 nan 0.000 0.474 58 R N 2.707 123.157 120.500 -0.083 0.000 2.103 58 R HA -0.234 4.109 4.340 0.005 0.000 0.242 58 R C 0.825 177.074 176.300 -0.084 0.000 1.142 58 R CA 1.836 57.884 56.100 -0.087 0.000 0.960 58 R CB 0.121 30.372 30.300 -0.081 0.000 0.858 58 R HN 0.655 nan 8.270 nan 0.000 0.439 59 E N 0.294 120.444 120.200 -0.083 0.000 2.035 59 E HA -0.214 4.139 4.350 0.005 0.000 0.204 59 E C 2.175 178.735 176.600 -0.068 0.000 1.025 59 E CA 1.739 58.094 56.400 -0.076 0.000 0.835 59 E CB -0.797 28.849 29.700 -0.089 0.000 0.764 59 E HN 0.276 nan 8.360 nan 0.000 0.457 60 V N 1.814 121.688 119.914 -0.067 0.000 2.252 60 V HA -0.326 3.797 4.120 0.005 0.000 0.249 60 V C 2.625 178.688 176.094 -0.052 0.000 1.056 60 V CA 2.370 64.642 62.300 -0.048 0.000 1.022 60 V CB -0.854 30.948 31.823 -0.034 0.000 0.641 60 V HN 0.252 nan 8.190 nan 0.000 0.445 61 Q N 0.035 119.790 119.800 -0.075 0.000 2.112 61 Q HA -0.241 4.102 4.340 0.005 0.000 0.206 61 Q C 2.267 178.196 176.000 -0.118 0.000 0.987 61 Q CA 1.988 57.725 55.803 -0.109 0.000 0.858 61 Q CB -0.330 28.329 28.738 -0.132 0.000 0.905 61 Q HN 0.651 nan 8.270 nan 0.000 0.420 62 N N 0.146 118.788 118.700 -0.096 0.000 2.084 62 N HA -0.142 4.601 4.740 0.005 0.000 0.190 62 N C 1.637 177.112 175.510 -0.058 0.000 1.030 62 N CA 1.440 54.439 53.050 -0.085 0.000 0.849 62 N CB -0.409 38.038 38.487 -0.068 0.000 1.012 62 N HN 0.276 nan 8.380 nan 0.000 0.423 63 A N 1.379 124.177 122.820 -0.038 0.000 1.902 63 A HA -0.057 4.266 4.320 0.005 0.000 0.217 63 A C 2.351 179.945 177.584 0.015 0.000 1.181 63 A CA 0.879 52.913 52.037 -0.005 0.000 0.623 63 A CB -0.647 18.356 19.000 0.005 0.000 0.818 63 A HN 0.207 nan 8.150 nan 0.000 0.443 64 I N -0.174 120.398 120.570 0.005 0.000 2.127 64 I HA -0.283 3.890 4.170 0.005 0.000 0.241 64 I C 2.433 178.589 176.117 0.065 0.000 1.075 64 I CA 1.282 62.606 61.300 0.040 0.000 1.334 64 I CB -0.525 37.481 38.000 0.010 0.000 1.040 64 I HN 0.285 nan 8.210 nan 0.000 0.405 65 L N 0.191 121.393 121.223 -0.036 0.000 2.012 65 L HA -0.232 4.111 4.340 0.005 0.000 0.210 65 L C 2.717 179.687 176.870 0.166 0.000 1.073 65 L CA 1.870 56.701 54.840 -0.015 0.000 0.748 65 L CB -1.214 40.669 42.059 -0.293 0.000 0.891 65 L HN 0.341 nan 8.230 nan 0.000 0.431 66 T N -0.323 114.249 114.554 0.031 0.000 2.643 66 T HA -0.132 4.221 4.350 0.005 0.000 0.264 66 T C 1.842 176.456 174.700 -0.142 0.000 1.045 66 T CA 1.410 63.491 62.100 -0.033 0.000 1.155 66 T CB -0.718 68.108 68.868 -0.070 0.000 0.863 66 T HN 0.545 nan 8.240 nan 0.000 0.420 67 G N 1.173 109.891 108.800 -0.137 0.000 2.446 67 G HA2 -0.152 3.811 3.960 0.005 0.000 0.217 67 G HA3 -0.152 3.811 3.960 0.005 0.000 0.217 67 G C 1.581 176.442 174.900 -0.064 0.000 1.168 67 G CA 0.568 45.519 45.100 -0.249 0.000 0.771 67 G HN 0.477 nan 8.290 nan 0.000 0.551 68 I N 0.263 120.892 120.570 0.099 0.000 2.179 68 I HA -0.223 3.950 4.170 0.005 0.000 0.242 68 I C 2.859 178.995 176.117 0.032 0.000 1.088 68 I CA 1.611 62.988 61.300 0.129 0.000 1.357 68 I CB -0.247 37.908 38.000 0.259 0.000 1.051 68 I HN 0.224 nan 8.210 nan 0.000 0.409 69 Q N 1.269 121.105 119.800 0.061 0.000 2.133 69 Q HA -0.235 4.108 4.340 0.005 0.000 0.208 69 Q C 2.062 178.017 176.000 -0.075 0.000 0.991 69 Q CA 2.017 57.808 55.803 -0.020 0.000 0.867 69 Q CB -0.386 28.392 28.738 0.067 0.000 0.911 69 Q HN 0.503 nan 8.270 nan 0.000 0.417 70 L N -0.102 121.035 121.223 -0.142 0.000 2.044 70 L HA -0.165 4.178 4.340 0.005 0.000 0.205 70 L C 2.091 178.955 176.870 -0.010 0.000 1.075 70 L CA 1.296 56.044 54.840 -0.153 0.000 0.747 70 L CB -0.517 41.260 42.059 -0.471 0.000 0.903 70 L HN 0.263 nan 8.230 nan 0.000 0.435 71 D N 0.297 120.733 120.400 0.060 0.000 2.104 71 D HA -0.196 4.447 4.640 0.005 0.000 0.194 71 D C 2.173 178.490 176.300 0.029 0.000 0.994 71 D CA 1.290 55.359 54.000 0.115 0.000 0.830 71 D CB -0.015 40.870 40.800 0.141 0.000 0.959 71 D HN 0.202 nan 8.370 nan 0.000 0.452 72 K N 0.214 120.604 120.400 -0.017 0.000 2.020 72 K HA -0.105 4.218 4.320 0.005 0.000 0.212 72 K C 2.347 178.920 176.600 -0.045 0.000 1.050 72 K CA 0.790 57.043 56.287 -0.057 0.000 0.929 72 K CB -0.225 32.198 32.500 -0.130 0.000 0.714 72 K HN 0.096 nan 8.250 nan 0.000 0.443 73 L N 0.094 121.291 121.223 -0.043 0.000 2.046 73 L HA -0.203 4.140 4.340 0.005 0.000 0.208 73 L C 2.509 179.369 176.870 -0.017 0.000 1.077 73 L CA 1.258 56.078 54.840 -0.033 0.000 0.747 73 L CB -0.561 41.478 42.059 -0.032 0.000 0.896 73 L HN 0.254 nan 8.230 nan 0.000 0.432 74 A N -0.543 122.276 122.820 -0.000 0.000 1.972 74 A HA -0.250 4.073 4.320 0.005 0.000 0.219 74 A C 2.269 179.851 177.584 -0.004 0.000 1.169 74 A CA 1.785 53.824 52.037 0.004 0.000 0.635 74 A CB -0.457 18.561 19.000 0.029 0.000 0.810 74 A HN 0.486 nan 8.150 nan 0.000 0.446 75 E N -0.054 120.143 120.200 -0.005 0.000 2.072 75 E HA -0.165 4.188 4.350 0.005 0.000 0.191 75 E C 0.212 176.803 176.600 -0.016 0.000 0.985 75 E CA 1.188 57.581 56.400 -0.010 0.000 0.801 75 E CB -0.022 29.671 29.700 -0.012 0.000 0.750 75 E HN 0.539 nan 8.360 nan 0.000 0.452 76 D N -0.392 119.996 120.400 -0.021 0.000 2.370 76 D HA 0.093 4.736 4.640 0.005 0.000 0.230 76 D C 0.567 176.856 176.300 -0.019 0.000 1.143 76 D CA 0.590 54.577 54.000 -0.022 0.000 0.834 76 D CB 0.253 41.035 40.800 -0.030 0.000 0.944 76 D HN 0.307 nan 8.370 nan 0.000 0.504 77 G N 1.968 110.758 108.800 -0.017 0.000 2.416 77 G HA2 -0.389 3.574 3.960 0.005 0.000 0.301 77 G HA3 -0.389 3.574 3.960 0.005 0.000 0.301 77 G C 0.933 175.823 174.900 -0.016 0.000 0.985 77 G CA 0.183 45.273 45.100 -0.016 0.000 0.934 77 G HN 0.386 nan 8.290 nan 0.000 0.513 78 R N -1.276 119.214 120.500 -0.017 0.000 2.359 78 R HA 0.368 4.711 4.340 0.005 0.000 0.231 78 R C 1.181 177.472 176.300 -0.014 0.000 0.913 78 R CA -0.240 55.850 56.100 -0.016 0.000 1.075 78 R CB 0.367 30.655 30.300 -0.020 0.000 1.087 78 R HN 0.422 nan 8.270 nan 0.000 0.515 79 L N 0.472 121.687 121.223 -0.014 0.000 2.431 79 L HA 0.249 4.592 4.340 0.005 0.000 0.260 79 L C 0.115 176.978 176.870 -0.011 0.000 1.098 79 L CA -0.670 54.163 54.840 -0.011 0.000 0.800 79 L CB 0.770 42.822 42.059 -0.012 0.000 1.210 79 L HN -0.012 nan 8.230 nan 0.000 0.465 80 D N 0.431 120.826 120.400 -0.009 0.000 2.193 80 D HA 0.186 4.829 4.640 0.005 0.000 0.249 80 D C -0.245 176.047 176.300 -0.012 0.000 1.034 80 D CA -0.446 53.549 54.000 -0.008 0.000 0.902 80 D CB 1.434 42.232 40.800 -0.003 0.000 1.182 80 D HN 0.289 nan 8.370 nan 0.000 0.436 81 E N 1.537 121.729 120.200 -0.012 0.000 2.383 81 E HA 0.110 4.463 4.350 0.005 0.000 0.264 81 E C -1.303 175.291 176.600 -0.011 0.000 1.050 81 E CA -1.136 55.254 56.400 -0.016 0.000 0.896 81 E CB 0.790 30.482 29.700 -0.014 0.000 0.982 81 E HN 0.296 nan 8.360 nan 0.000 0.424 82 P HA 0.095 nan 4.420 nan 0.000 0.255 82 P C 1.292 178.562 177.300 -0.050 0.000 1.248 82 P CA 0.087 63.171 63.100 -0.027 0.000 0.807 82 P CB 0.449 32.137 31.700 -0.020 0.000 1.150 83 L N 0.020 121.216 121.223 -0.046 0.000 2.046 83 L HA -0.217 4.126 4.340 0.005 0.000 0.208 83 L C 2.707 179.521 176.870 -0.094 0.000 1.077 83 L CA 1.817 56.609 54.840 -0.081 0.000 0.747 83 L CB -0.455 41.583 42.059 -0.034 0.000 0.896 83 L HN 0.060 nan 8.230 nan 0.000 0.432 84 Q N 0.016 119.784 119.800 -0.054 0.000 2.062 84 Q HA -0.240 4.103 4.340 0.005 0.000 0.209 84 Q C 2.122 178.088 176.000 -0.056 0.000 0.996 84 Q CA 2.854 58.631 55.803 -0.044 0.000 0.859 84 Q CB -0.388 28.333 28.738 -0.029 0.000 0.920 84 Q HN 0.402 nan 8.270 nan 0.000 0.415 85 S N -0.415 115.249 115.700 -0.060 0.000 2.371 85 S HA 0.003 4.476 4.470 0.005 0.000 0.224 85 S C 1.909 176.454 174.600 -0.093 0.000 1.029 85 S CA 1.027 59.191 58.200 -0.061 0.000 0.978 85 S CB -0.289 62.883 63.200 -0.046 0.000 0.833 85 S HN 0.420 nan 8.310 nan 0.000 0.466 86 I N 1.313 121.800 120.570 -0.138 0.000 2.264 86 I HA -0.214 3.959 4.170 0.005 0.000 0.248 86 I C 1.922 177.865 176.117 -0.291 0.000 1.111 86 I CA 1.344 62.509 61.300 -0.226 0.000 1.382 86 I CB -0.292 37.512 38.000 -0.328 0.000 1.060 86 I HN 0.280 nan 8.210 nan 0.000 0.418 87 I N -0.424 119.995 120.570 -0.250 0.000 2.429 87 I HA -0.167 4.006 4.170 0.005 0.000 0.247 87 I C 2.700 178.785 176.117 -0.053 0.000 1.099 87 I CA 0.649 61.861 61.300 -0.147 0.000 1.422 87 I CB -0.383 37.615 38.000 -0.004 0.000 1.112 87 I HN 0.083 nan 8.210 nan 0.000 0.430 88 R N 1.274 121.749 120.500 -0.043 0.000 2.103 88 R HA -0.152 4.191 4.340 0.005 0.000 0.242 88 R C 2.180 178.460 176.300 -0.034 0.000 1.142 88 R CA 1.659 57.744 56.100 -0.026 0.000 0.960 88 R CB -0.018 30.266 30.300 -0.026 0.000 0.858 88 R HN 0.311 nan 8.270 nan 0.000 0.439 89 R N -0.472 120.000 120.500 -0.047 0.000 2.300 89 R HA 0.014 4.357 4.340 0.005 0.000 0.199 89 R C -0.037 176.236 176.300 -0.044 0.000 0.920 89 R CA 0.446 56.521 56.100 -0.042 0.000 1.046 89 R CB 0.254 30.530 30.300 -0.039 0.000 0.984 89 R HN 0.253 nan 8.270 nan 0.000 0.493 90 D N 1.776 122.143 120.400 -0.056 0.000 2.767 90 D HA -0.151 4.491 4.640 0.005 0.000 0.239 90 D C -0.591 175.690 176.300 -0.031 0.000 1.103 90 D CA 0.307 54.277 54.000 -0.049 0.000 0.710 90 D CB -0.390 40.384 40.800 -0.043 0.000 1.084 90 D HN 0.209 nan 8.370 nan 0.000 0.435 91 E N -0.490 119.683 120.200 -0.044 0.000 2.604 91 E HA -0.004 4.349 4.350 0.005 0.000 0.267 91 E C 1.424 178.042 176.600 0.030 0.000 0.970 91 E CA 1.087 57.477 56.400 -0.016 0.000 0.956 91 E CB 0.507 30.183 29.700 -0.041 0.000 0.939 91 E HN 0.481 nan 8.360 nan 0.000 0.465 92 G N 4.123 112.936 108.800 0.021 0.000 2.471 92 G HA2 -0.143 3.820 3.960 0.005 0.000 0.219 92 G HA3 -0.143 3.820 3.960 0.005 0.000 0.219 92 G C 1.303 176.225 174.900 0.038 0.000 1.125 92 G CA 0.201 45.315 45.100 0.023 0.000 0.775 92 G HN 0.504 nan 8.290 nan 0.000 0.548 93 L N -0.666 120.593 121.223 0.059 0.000 2.640 93 L HA 0.321 4.664 4.340 0.005 0.000 0.230 93 L C 0.193 177.125 176.870 0.103 0.000 1.123 93 L CA -0.593 54.283 54.840 0.060 0.000 0.900 93 L CB 0.191 42.280 42.059 0.049 0.000 1.146 93 L HN 0.147 nan 8.230 nan 0.000 0.484 94 Y N 0.556 120.840 120.300 -0.027 0.000 2.365 94 Y HA 0.396 4.949 4.550 0.005 0.000 0.340 94 Y C 1.095 176.965 175.900 -0.049 0.000 1.016 94 Y CA -0.731 57.350 58.100 -0.030 0.000 1.196 94 Y CB 1.454 39.890 38.460 -0.040 0.000 1.167 94 Y HN -0.055 nan 8.280 nan 0.000 0.509 95 G N 3.791 112.363 108.800 -0.380 0.000 3.377 95 G HA2 0.059 4.022 3.960 0.005 0.000 0.257 95 G HA3 0.059 4.022 3.960 0.005 0.000 0.257 95 G C 0.867 175.516 174.900 -0.418 0.000 1.038 95 G CA 0.198 45.110 45.100 -0.314 0.000 0.809 95 G HN 0.631 nan 8.290 nan 0.000 0.526 96 V N 2.040 121.465 119.914 -0.816 0.000 2.594 96 V HA -0.170 3.953 4.120 0.005 0.000 0.253 96 V C 2.705 178.734 176.094 -0.109 0.000 1.069 96 V CA 2.204 64.248 62.300 -0.426 0.000 1.082 96 V CB -0.180 31.395 31.823 -0.414 0.000 0.680 96 V HN 0.633 nan 8.190 nan 0.000 0.469 97 D N 0.022 120.196 120.400 -0.377 0.000 2.149 97 D HA -0.225 4.418 4.640 0.005 0.000 0.201 97 D C 1.810 178.068 176.300 -0.069 0.000 0.972 97 D CA 1.190 54.974 54.000 -0.361 0.000 0.835 97 D CB -0.065 40.243 40.800 -0.820 0.000 0.966 97 D HN 0.483 nan 8.370 nan 0.000 0.476 98 E N 0.292 120.444 120.200 -0.080 0.000 2.158 98 E HA 0.062 4.415 4.350 0.005 0.000 0.191 98 E C 2.341 178.937 176.600 -0.007 0.000 0.982 98 E CA 0.156 56.568 56.400 0.019 0.000 0.823 98 E CB 0.046 29.770 29.700 0.041 0.000 0.766 98 E HN 0.290 nan 8.360 nan 0.000 0.468 99 I N 0.542 121.094 120.570 -0.031 0.000 2.226 99 I HA -0.253 3.920 4.170 0.005 0.000 0.245 99 I C 1.991 178.113 176.117 0.007 0.000 1.100 99 I CA 0.652 61.941 61.300 -0.018 0.000 1.374 99 I CB -0.047 37.933 38.000 -0.034 0.000 1.057 99 I HN 0.226 nan 8.210 nan 0.000 0.413 100 L N 0.459 121.712 121.223 0.049 0.000 2.083 100 L HA -0.178 4.165 4.340 0.005 0.000 0.209 100 L C 2.764 179.644 176.870 0.017 0.000 1.083 100 L CA 2.032 56.913 54.840 0.069 0.000 0.752 100 L CB -1.298 40.869 42.059 0.179 0.000 0.899 100 L HN 0.235 nan 8.230 nan 0.000 0.433 101 A N -0.554 122.253 122.820 -0.021 0.000 1.898 101 A HA -0.205 4.117 4.320 0.005 0.000 0.216 101 A C 2.222 179.664 177.584 -0.237 0.000 1.181 101 A CA 1.159 53.103 52.037 -0.156 0.000 0.620 101 A CB -0.649 18.196 19.000 -0.258 0.000 0.819 101 A HN 0.332 nan 8.150 nan 0.000 0.442 102 L N 0.907 122.037 121.223 -0.155 0.000 2.187 102 L HA -0.175 4.168 4.340 0.005 0.000 0.213 102 L C 2.804 179.687 176.870 0.023 0.000 1.100 102 L CA 2.126 56.969 54.840 0.004 0.000 0.765 102 L CB -0.305 41.808 42.059 0.089 0.000 0.904 102 L HN 0.568 nan 8.230 nan 0.000 0.437 103 S N -1.648 114.042 115.700 -0.016 0.000 2.453 103 S HA -0.068 4.405 4.470 0.005 0.000 0.231 103 S C 1.920 176.485 174.600 -0.058 0.000 1.005 103 S CA 0.917 59.104 58.200 -0.021 0.000 0.949 103 S CB -0.572 62.617 63.200 -0.018 0.000 0.774 103 S HN 0.458 nan 8.310 nan 0.000 0.510 104 I N 1.066 121.591 120.570 -0.074 0.000 2.235 104 I HA -0.062 4.111 4.170 0.005 0.000 0.241 104 I C 2.453 178.511 176.117 -0.098 0.000 1.085 104 I CA 0.668 61.922 61.300 -0.078 0.000 1.378 104 I CB -0.496 37.467 38.000 -0.062 0.000 1.076 104 I HN 0.170 nan 8.210 nan 0.000 0.415 105 V N 1.423 121.250 119.914 -0.145 0.000 2.287 105 V HA -0.308 3.815 4.120 0.005 0.000 0.248 105 V C 2.176 178.107 176.094 -0.272 0.000 1.053 105 V CA 1.965 64.146 62.300 -0.199 0.000 1.027 105 V CB -0.834 30.830 31.823 -0.264 0.000 0.646 105 V HN 0.460 nan 8.190 nan 0.000 0.447 106 N N -0.102 118.448 118.700 -0.251 0.000 2.348 106 N HA -0.134 4.609 4.740 0.005 0.000 0.185 106 N C 1.702 177.105 175.510 -0.180 0.000 1.019 106 N CA 1.052 53.972 53.050 -0.217 0.000 0.880 106 N CB -0.369 38.090 38.487 -0.047 0.000 0.965 106 N HN 0.349 nan 8.380 nan 0.000 0.437 107 V N -0.236 119.563 119.914 -0.192 0.000 2.546 107 V HA -0.223 3.900 4.120 0.005 0.000 0.254 107 V C 0.734 176.532 176.094 -0.493 0.000 1.076 107 V CA 1.558 63.669 62.300 -0.314 0.000 1.087 107 V CB -0.430 31.204 31.823 -0.316 0.000 0.674 107 V HN 0.379 nan 8.190 nan 0.000 0.470 108 Y N -1.051 119.190 120.300 -0.098 0.000 2.706 108 Y HA 0.522 5.076 4.550 0.006 0.000 0.255 108 Y C 0.940 176.818 175.900 -0.037 0.000 1.163 108 Y CA 0.234 58.299 58.100 -0.059 0.000 1.174 108 Y CB 0.819 39.275 38.460 -0.007 0.000 1.200 108 Y HN 0.309 nan 8.280 nan 0.000 0.544 109 G N 0.233 109.013 108.800 -0.034 0.000 2.710 109 G HA2 -0.263 3.700 3.960 0.005 0.000 0.668 109 G HA3 -0.263 3.700 3.960 0.005 0.000 0.668 109 G C 0.681 175.411 174.900 -0.283 0.000 1.320 109 G CA -0.206 44.860 45.100 -0.057 0.000 0.860 109 G HN 0.358 nan 8.290 nan 0.000 0.538 110 S N -0.780 114.820 115.700 -0.167 0.000 2.489 110 S HA 0.030 4.503 4.470 0.005 0.000 0.228 110 S C 2.418 176.995 174.600 -0.038 0.000 0.995 110 S CA 1.755 59.869 58.200 -0.144 0.000 0.934 110 S CB -0.067 63.311 63.200 0.297 0.000 0.771 110 S HN 1.865 nan 8.310 nan 0.000 0.522 111 I N 3.238 123.782 120.570 -0.044 0.000 2.208 111 I HA 0.043 4.215 4.170 0.005 0.000 0.245 111 I C 2.118 178.222 176.117 -0.021 0.000 1.097 111 I CA 1.719 63.005 61.300 -0.024 0.000 1.363 111 I CB -1.143 36.802 38.000 -0.091 0.000 1.051 111 I HN 0.247 nan 8.210 nan 0.000 0.413 112 G N -0.739 108.008 108.800 -0.090 0.000 2.776 112 G HA2 -0.134 3.829 3.960 0.005 0.000 0.209 112 G HA3 -0.134 3.829 3.960 0.005 0.000 0.209 112 G C 1.144 176.083 174.900 0.065 0.000 1.145 112 G CA 0.225 45.307 45.100 -0.031 0.000 0.791 112 G HN 0.395 nan 8.290 nan 0.000 0.530 113 F N 1.067 121.088 119.950 0.117 0.000 2.060 113 F HA -0.045 4.485 4.527 0.005 0.000 0.295 113 F C 3.034 178.942 175.800 0.179 0.000 1.120 113 F CA 1.521 59.614 58.000 0.155 0.000 1.205 113 F CB -1.076 37.986 39.000 0.103 0.000 0.986 113 F HN 0.185 nan 8.300 nan 0.000 0.470 114 T N -0.709 114.045 114.554 0.332 0.000 2.759 114 T HA -0.246 4.107 4.350 0.005 0.000 0.269 114 T C 1.904 176.731 174.700 0.213 0.000 1.042 114 T CA 2.181 64.407 62.100 0.210 0.000 1.140 114 T CB -0.659 68.284 68.868 0.124 0.000 0.864 114 T HN 0.347 nan 8.240 nan 0.000 0.455 115 N N -1.292 117.536 118.700 0.215 0.000 2.244 115 N HA -0.081 4.662 4.740 0.005 0.000 0.183 115 N C 1.715 177.369 175.510 0.239 0.000 1.016 115 N CA 1.191 54.388 53.050 0.244 0.000 0.866 115 N CB -0.186 38.409 38.487 0.181 0.000 0.980 115 N HN 0.629 nan 8.380 nan 0.000 0.430 116 Y N 0.830 121.221 120.300 0.151 0.000 2.163 116 Y HA -0.053 4.500 4.550 0.004 0.000 0.288 116 Y C 2.302 178.265 175.900 0.105 0.000 1.136 116 Y CA 1.798 59.968 58.100 0.117 0.000 1.147 116 Y CB -0.613 37.933 38.460 0.144 0.000 0.987 116 Y HN -0.081 nan 8.280 nan 0.000 0.509 117 G N -0.735 107.949 108.800 -0.193 0.000 2.408 117 G HA2 -0.331 3.632 3.960 0.005 0.000 0.217 117 G HA3 -0.331 3.632 3.960 0.005 0.000 0.217 117 G C 1.569 176.401 174.900 -0.113 0.000 1.150 117 G CA 0.876 45.821 45.100 -0.259 0.000 0.776 117 G HN 0.659 nan 8.290 nan 0.000 0.542 118 Y N 0.623 120.865 120.300 -0.097 0.000 2.089 118 Y HA -0.066 4.487 4.550 0.005 0.000 0.282 118 Y C 2.504 178.358 175.900 -0.077 0.000 1.139 118 Y CA 1.563 59.637 58.100 -0.043 0.000 1.123 118 Y CB -0.129 38.349 38.460 0.029 0.000 0.980 118 Y HN 0.148 nan 8.280 nan 0.000 0.493 119 I N 0.541 120.900 120.570 -0.352 0.000 2.361 119 I HA -0.257 3.916 4.170 0.005 0.000 0.251 119 I C 1.242 177.136 176.117 -0.372 0.000 1.133 119 I CA 1.937 62.938 61.300 -0.498 0.000 1.413 119 I CB -0.305 37.504 38.000 -0.318 0.000 1.073 119 I HN 0.341 nan 8.210 nan 0.000 0.424 120 D N 0.420 120.599 120.400 -0.369 0.000 2.348 120 D HA -0.092 4.551 4.640 0.005 0.000 0.248 120 D C 1.569 177.723 176.300 -0.244 0.000 1.142 120 D CA 0.690 54.476 54.000 -0.356 0.000 0.904 120 D CB 0.282 40.693 40.800 -0.647 0.000 0.901 120 D HN 0.218 nan 8.370 nan 0.000 0.523 121 K N -0.963 119.304 120.400 -0.221 0.000 2.494 121 K HA 0.113 4.436 4.320 0.005 0.000 0.201 121 K C 1.877 178.395 176.600 -0.138 0.000 1.338 121 K CA -0.007 56.198 56.287 -0.135 0.000 0.935 121 K CB -0.178 32.284 32.500 -0.063 0.000 1.514 121 K HN 0.084 nan 8.250 nan 0.000 0.490 122 Q N 1.457 121.127 119.800 -0.217 0.000 2.181 122 Q HA -0.096 4.247 4.340 0.005 0.000 0.205 122 Q C -0.182 175.720 176.000 -0.165 0.000 0.980 122 Q CA 0.840 56.532 55.803 -0.185 0.000 0.862 122 Q CB -0.171 28.384 28.738 -0.304 0.000 0.905 122 Q HN 0.032 nan 8.270 nan 0.000 0.429 123 K N 0.108 120.379 120.400 -0.216 0.000 3.419 123 K HA -0.136 4.187 4.320 0.005 0.000 0.272 123 K C -2.416 174.101 176.600 -0.138 0.000 0.973 123 K CA 0.520 56.710 56.287 -0.161 0.000 0.749 123 K CB -1.104 31.337 32.500 -0.099 0.000 1.403 123 K HN 0.329 nan 8.250 nan 0.000 0.456 124 P HA 0.217 nan 4.420 nan 0.000 0.307 124 P C 1.207 178.460 177.300 -0.078 0.000 1.306 124 P CA 0.376 63.388 63.100 -0.147 0.000 0.742 124 P CB 0.489 31.994 31.700 -0.325 0.000 1.349 125 G N 0.376 109.168 108.800 -0.013 0.000 2.616 125 G HA2 -0.350 3.613 3.960 0.005 0.000 0.361 125 G HA3 -0.350 3.613 3.960 0.005 0.000 0.361 125 G C 1.095 176.018 174.900 0.040 0.000 1.361 125 G CA 1.560 46.673 45.100 0.022 0.000 0.969 125 G HN 0.503 nan 8.290 nan 0.000 0.528 126 I N 0.008 120.612 120.570 0.056 0.000 2.264 126 I HA -0.115 4.058 4.170 0.005 0.000 0.248 126 I C 2.822 179.010 176.117 0.118 0.000 1.111 126 I CA 1.656 63.028 61.300 0.119 0.000 1.382 126 I CB -1.086 36.992 38.000 0.129 0.000 1.060 126 I HN 0.442 nan 8.210 nan 0.000 0.418 127 L N 0.054 121.301 121.223 0.039 0.000 2.103 127 L HA -0.317 4.026 4.340 0.005 0.000 0.215 127 L C 2.808 179.676 176.870 -0.003 0.000 1.080 127 L CA 1.955 56.794 54.840 -0.002 0.000 0.764 127 L CB -0.815 41.208 42.059 -0.061 0.000 0.890 127 L HN 0.491 nan 8.230 nan 0.000 0.435 128 Q N -0.724 119.087 119.800 0.018 0.000 2.096 128 Q HA -0.270 4.073 4.340 0.005 0.000 0.204 128 Q C 2.231 178.263 176.000 0.054 0.000 0.982 128 Q CA 2.156 57.974 55.803 0.024 0.000 0.850 128 Q CB -0.210 28.551 28.738 0.039 0.000 0.901 128 Q HN 0.535 nan 8.270 nan 0.000 0.422 129 Y N 0.874 121.170 120.300 -0.006 0.000 2.109 129 Y HA -0.190 4.363 4.550 0.005 0.000 0.285 129 Y C 1.873 177.775 175.900 0.003 0.000 1.131 129 Y CA 1.569 59.669 58.100 0.001 0.000 1.121 129 Y CB -0.626 37.837 38.460 0.005 0.000 0.987 129 Y HN 0.068 nan 8.280 nan 0.000 0.495 130 L N 0.795 121.841 121.223 -0.296 0.000 2.189 130 L HA -0.264 4.079 4.340 0.005 0.000 0.214 130 L C 2.312 179.029 176.870 -0.254 0.000 1.097 130 L CA 1.620 56.248 54.840 -0.354 0.000 0.764 130 L CB -0.600 41.410 42.059 -0.083 0.000 0.900 130 L HN 0.416 nan 8.230 nan 0.000 0.436 131 N N -0.218 118.381 118.700 -0.167 0.000 2.409 131 N HA -0.143 4.600 4.740 0.005 0.000 0.174 131 N C 1.319 176.759 175.510 -0.118 0.000 1.037 131 N CA 0.739 53.719 53.050 -0.117 0.000 0.898 131 N CB 0.278 38.720 38.487 -0.075 0.000 1.010 131 N HN 0.272 nan 8.380 nan 0.000 0.445 132 D N 1.665 121.986 120.400 -0.131 0.000 3.691 132 D HA -0.333 4.310 4.640 0.005 0.000 0.228 132 D C 1.036 177.294 176.300 -0.070 0.000 1.236 132 D CA 3.383 57.331 54.000 -0.087 0.000 0.888 132 D CB 0.061 40.800 40.800 -0.101 0.000 0.969 132 D HN 0.395 nan 8.370 nan 0.000 0.560 133 K N -2.004 118.340 120.400 -0.093 0.000 3.509 133 K HA -0.225 4.098 4.320 0.005 0.000 0.302 133 K C 0.527 177.103 176.600 -0.040 0.000 1.355 133 K CA 1.782 58.032 56.287 -0.063 0.000 0.953 133 K CB -2.429 30.043 32.500 -0.047 0.000 1.321 133 K HN 0.494 nan 8.250 nan 0.000 0.461 134 S N -1.011 114.670 115.700 -0.032 0.000 2.649 134 S HA 0.031 4.503 4.470 0.005 0.000 0.246 134 S C 1.395 175.998 174.600 0.003 0.000 1.057 134 S CA 0.614 58.808 58.200 -0.010 0.000 1.051 134 S CB 0.280 63.481 63.200 0.001 0.000 1.018 134 S HN 0.440 nan 8.310 nan 0.000 0.569 135 T N -0.800 113.756 114.554 0.003 0.000 3.139 135 T HA 0.289 4.642 4.350 0.005 0.000 0.267 135 T C 1.739 176.455 174.700 0.027 0.000 1.164 135 T CA 0.970 63.096 62.100 0.044 0.000 1.075 135 T CB -1.026 67.895 68.868 0.088 0.000 0.904 135 T HN 1.420 nan 8.240 nan 0.000 0.540 136 G N 1.056 109.857 108.800 0.001 0.000 2.153 136 G HA2 -0.262 3.701 3.960 0.005 0.000 0.252 136 G HA3 -0.262 3.701 3.960 0.005 0.000 0.252 136 G C -0.118 174.780 174.900 -0.004 0.000 0.994 136 G CA 0.274 45.373 45.100 -0.001 0.000 0.698 136 G HN 0.662 nan 8.290 nan 0.000 0.521 137 K N -0.504 119.886 120.400 -0.017 0.000 2.292 137 K HA 0.507 4.830 4.320 0.005 0.000 0.257 137 K C -0.238 176.336 176.600 -0.044 0.000 0.940 137 K CA -0.712 55.563 56.287 -0.020 0.000 0.811 137 K CB 2.142 34.639 32.500 -0.005 0.000 1.120 137 K HN 0.158 nan 8.250 nan 0.000 0.428 138 C N 3.567 122.855 119.300 -0.019 0.000 2.394 138 C HA 0.282 4.745 4.460 0.005 0.000 0.362 138 C C 0.265 175.259 174.990 0.007 0.000 1.268 138 C CA -0.260 58.754 59.018 -0.007 0.000 1.828 138 C CB -1.042 26.709 27.740 0.019 0.000 2.442 138 C HN 0.760 nan 8.230 nan 0.000 0.549 139 N N 3.370 122.063 118.700 -0.011 0.000 2.451 139 N HA 0.051 4.794 4.740 0.005 0.000 0.271 139 N C 1.085 176.613 175.510 0.030 0.000 1.410 139 N CA -0.065 52.991 53.050 0.010 0.000 0.884 139 N CB 0.810 39.256 38.487 -0.068 0.000 1.332 139 N HN 0.693 nan 8.380 nan 0.000 0.498 140 T N -0.065 114.513 114.554 0.040 0.000 2.665 140 T HA -0.081 4.272 4.350 0.005 0.000 0.268 140 T C 1.464 176.107 174.700 -0.095 0.000 1.035 140 T CA 1.463 63.543 62.100 -0.033 0.000 1.151 140 T CB -0.113 68.723 68.868 -0.053 0.000 0.862 140 T HN 0.190 nan 8.240 nan 0.000 0.438 141 F N 0.127 120.123 119.950 0.077 0.000 2.179 141 F HA 0.203 4.732 4.527 0.005 0.000 0.292 141 F C 2.065 177.911 175.800 0.076 0.000 1.089 141 F CA 0.055 58.108 58.000 0.089 0.000 1.295 141 F CB -0.722 38.334 39.000 0.094 0.000 1.041 141 F HN -0.004 nan 8.300 nan 0.000 0.487 142 L N 0.707 122.081 121.223 0.252 0.000 2.021 142 L HA -0.281 4.062 4.340 0.005 0.000 0.215 142 L C 2.203 179.146 176.870 0.120 0.000 1.074 142 L CA 1.908 56.849 54.840 0.168 0.000 0.760 142 L CB -1.092 41.047 42.059 0.133 0.000 0.889 142 L HN 0.207 nan 8.230 nan 0.000 0.433 143 D N -0.574 119.873 120.400 0.078 0.000 2.127 143 D HA -0.272 4.371 4.640 0.005 0.000 0.190 143 D C 1.598 177.950 176.300 0.086 0.000 1.000 143 D CA 2.169 56.197 54.000 0.046 0.000 0.839 143 D CB 0.015 40.816 40.800 0.001 0.000 0.955 143 D HN 0.466 nan 8.370 nan 0.000 0.446 144 D N -0.246 120.219 120.400 0.109 0.000 2.144 144 D HA -0.120 4.523 4.640 0.005 0.000 0.199 144 D C 2.058 178.489 176.300 0.219 0.000 0.984 144 D CA 1.239 55.364 54.000 0.208 0.000 0.834 144 D CB -0.333 40.570 40.800 0.172 0.000 0.955 144 D HN 0.530 nan 8.370 nan 0.000 0.465 145 I N -1.626 119.037 120.570 0.156 0.000 2.439 145 I HA -0.121 4.051 4.170 0.005 0.000 0.251 145 I C 1.816 177.999 176.117 0.111 0.000 1.139 145 I CA 0.828 62.199 61.300 0.118 0.000 1.438 145 I CB -0.254 37.821 38.000 0.124 0.000 1.085 145 I HN -0.166 nan 8.210 nan 0.000 0.427 146 V N 2.111 122.096 119.914 0.118 0.000 2.307 146 V HA -0.120 4.003 4.120 0.005 0.000 0.245 146 V C 2.784 178.945 176.094 0.112 0.000 1.045 146 V CA 2.100 64.460 62.300 0.100 0.000 1.024 146 V CB -1.665 30.211 31.823 0.089 0.000 0.651 146 V HN 0.630 nan 8.190 nan 0.000 0.449 147 G N -0.271 108.618 108.800 0.148 0.000 2.446 147 G HA2 -0.262 3.701 3.960 0.005 0.000 0.217 147 G HA3 -0.262 3.701 3.960 0.005 0.000 0.217 147 G C 1.788 176.875 174.900 0.312 0.000 1.168 147 G CA 1.185 46.403 45.100 0.196 0.000 0.771 147 G HN 0.609 nan 8.290 nan 0.000 0.551 148 A N 0.747 123.735 122.820 0.279 0.000 1.908 148 A HA -0.004 4.319 4.320 0.005 0.000 0.218 148 A C 2.429 180.051 177.584 0.063 0.000 1.181 148 A CA 1.470 53.537 52.037 0.050 0.000 0.627 148 A CB -0.378 18.511 19.000 -0.186 0.000 0.818 148 A HN 0.404 nan 8.150 nan 0.000 0.445 149 I N -0.228 120.385 120.570 0.071 0.000 2.142 149 I HA -0.292 3.881 4.170 0.005 0.000 0.240 149 I C 3.005 179.170 176.117 0.080 0.000 1.078 149 I CA 1.148 62.490 61.300 0.070 0.000 1.343 149 I CB -0.524 37.515 38.000 0.066 0.000 1.046 149 I HN 0.346 nan 8.210 nan 0.000 0.405 150 A N 0.814 123.685 122.820 0.085 0.000 1.948 150 A HA -0.247 4.076 4.320 0.005 0.000 0.220 150 A C 2.473 180.107 177.584 0.083 0.000 1.177 150 A CA 2.236 54.319 52.037 0.077 0.000 0.636 150 A CB -0.861 18.178 19.000 0.065 0.000 0.815 150 A HN 0.495 nan 8.150 nan 0.000 0.449 151 A N -0.854 122.034 122.820 0.113 0.000 2.016 151 A HA 0.346 4.669 4.320 0.005 0.000 0.217 151 A C 2.376 180.005 177.584 0.074 0.000 1.162 151 A CA 1.607 53.715 52.037 0.118 0.000 0.662 151 A CB -0.655 18.470 19.000 0.209 0.000 0.812 151 A HN 0.956 nan 8.150 nan 0.000 0.450 152 A N -0.089 122.779 122.820 0.079 0.000 1.898 152 A HA 0.328 4.651 4.320 0.005 0.000 0.214 152 A C 2.467 180.078 177.584 0.045 0.000 1.183 152 A CA 1.539 53.652 52.037 0.125 0.000 0.622 152 A CB -0.959 18.159 19.000 0.197 0.000 0.824 152 A HN 0.898 nan 8.150 nan 0.000 0.444 153 A N -0.384 122.452 122.820 0.025 0.000 1.865 153 A HA -0.187 4.135 4.320 0.005 0.000 0.217 153 A C 2.490 180.021 177.584 -0.089 0.000 1.191 153 A CA 2.409 54.416 52.037 -0.049 0.000 0.623 153 A CB -1.233 17.772 19.000 0.008 0.000 0.826 153 A HN 0.592 nan 8.150 nan 0.000 0.444 154 S N -0.725 114.961 115.700 -0.024 0.000 2.368 154 S HA -0.220 4.253 4.470 0.005 0.000 0.226 154 S C 2.359 176.913 174.600 -0.076 0.000 1.044 154 S CA 2.282 60.468 58.200 -0.023 0.000 1.062 154 S CB -0.557 62.661 63.200 0.030 0.000 0.931 154 S HN 0.678 nan 8.310 nan 0.000 0.440 155 S N 0.538 116.195 115.700 -0.072 0.000 2.368 155 S HA -0.117 4.356 4.470 0.005 0.000 0.225 155 S C 2.070 176.594 174.600 -0.126 0.000 1.030 155 S CA 1.621 59.766 58.200 -0.092 0.000 0.999 155 S CB -0.506 62.696 63.200 0.004 0.000 0.844 155 S HN 0.635 nan 8.310 nan 0.000 0.459 156 R N 0.128 120.446 120.500 -0.304 0.000 2.073 156 R HA -0.088 4.254 4.340 0.005 0.000 0.234 156 R C 2.380 178.553 176.300 -0.212 0.000 1.134 156 R CA 1.700 57.524 56.100 -0.460 0.000 0.952 156 R CB -0.620 29.141 30.300 -0.898 0.000 0.850 156 R HN 0.470 nan 8.270 nan 0.000 0.433 157 L N 0.971 122.083 121.223 -0.186 0.000 2.013 157 L HA -0.172 4.171 4.340 0.005 0.000 0.212 157 L C 2.191 178.975 176.870 -0.143 0.000 1.073 157 L CA 2.340 57.091 54.840 -0.148 0.000 0.753 157 L CB -1.086 40.894 42.059 -0.132 0.000 0.890 157 L HN 0.278 nan 8.230 nan 0.000 0.432 158 A N -1.177 121.560 122.820 -0.138 0.000 1.841 158 A HA -0.282 4.041 4.320 0.005 0.000 0.216 158 A C 2.233 179.759 177.584 -0.097 0.000 1.199 158 A CA 1.777 53.735 52.037 -0.131 0.000 0.621 158 A CB -1.317 17.575 19.000 -0.180 0.000 0.835 158 A HN 0.719 nan 8.150 nan 0.000 0.445 159 H N -0.369 118.648 119.070 -0.088 0.000 2.444 159 H HA -0.166 4.393 4.556 0.004 0.000 0.294 159 H C 2.291 177.586 175.328 -0.054 0.000 1.125 159 H CA 2.038 58.050 56.048 -0.061 0.000 1.230 159 H CB -0.023 29.700 29.762 -0.065 0.000 1.361 159 H HN 0.316 nan 8.280 nan 0.000 0.508 160 R N 0.436 120.960 120.500 0.040 0.000 2.057 160 R HA 0.169 4.512 4.340 0.005 0.000 0.224 160 R C 1.508 177.801 176.300 -0.011 0.000 1.136 160 R CA 0.685 56.786 56.100 0.001 0.000 0.968 160 R CB -0.739 29.540 30.300 -0.036 0.000 0.863 160 R HN 0.196 nan 8.270 nan 0.000 0.433 161 A N 0.000 122.793 122.820 -0.044 0.000 2.254 161 A HA 0.000 4.323 4.320 0.005 0.000 0.244 161 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 161 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486