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 3d53_1_E DATA FIRST_RESID 5 DATA SEQUENCE KIKAKANNNE INVIIEIPMN SGPIKYEFDK ESGALFVDRF MQTTMSYPCN DATA SEQUENCE YGFIPDTLSN DGDPVDVLVV AHHPVVPGSV IKCRAIGVLM MEDESGLDEK DATA SEQUENCE IIAVPTSKLD ITFDHIKELD DLCEMLKKRI VHFFEHYKDL EKGKWVKVTG DATA SEQUENCE WGDKVKAETL IKEGIDR 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.580 176.600 -0.033 0.000 0.988 5 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 5 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 6 I N 3.175 123.720 120.570 -0.042 0.000 2.474 6 I HA 0.126 4.298 4.170 0.003 0.000 0.287 6 I C 0.457 176.555 176.117 -0.033 0.000 1.048 6 I CA -0.260 61.012 61.300 -0.047 0.000 1.383 6 I CB 0.724 38.680 38.000 -0.073 0.000 1.412 6 I HN -0.177 nan 8.210 nan 0.000 0.531 7 K N 3.650 124.031 120.400 -0.031 0.000 2.219 7 K HA 0.291 4.613 4.320 0.003 0.000 0.258 7 K C 0.962 177.548 176.600 -0.024 0.000 1.008 7 K CA -0.115 56.158 56.287 -0.023 0.000 0.928 7 K CB 0.741 33.228 32.500 -0.022 0.000 0.983 7 K HN 0.751 nan 8.250 nan 0.000 0.484 8 A N 2.735 125.547 122.820 -0.014 0.000 1.929 8 A HA -0.070 4.252 4.320 0.003 0.000 0.216 8 A C 0.179 177.751 177.584 -0.020 0.000 1.176 8 A CA 1.281 53.312 52.037 -0.010 0.000 0.628 8 A CB 0.056 19.056 19.000 0.000 0.000 0.816 8 A HN 0.602 nan 8.150 nan 0.000 0.444 9 K N -1.773 118.616 120.400 -0.019 0.000 2.443 9 K HA 0.594 4.916 4.320 0.003 0.000 0.252 9 K C 0.420 177.007 176.600 -0.021 0.000 0.933 9 K CA 0.121 56.395 56.287 -0.020 0.000 0.792 9 K CB 2.059 34.550 32.500 -0.015 0.000 1.185 9 K HN 0.082 nan 8.250 nan 0.000 0.425 10 A N 2.824 125.630 122.820 -0.024 0.000 1.930 10 A HA -0.030 4.292 4.320 0.003 0.000 0.215 10 A C 0.596 178.171 177.584 -0.016 0.000 1.176 10 A CA 1.157 53.181 52.037 -0.021 0.000 0.632 10 A CB -0.305 18.680 19.000 -0.024 0.000 0.819 10 A HN 0.910 nan 8.150 nan 0.000 0.445 11 N N -3.169 115.523 118.700 -0.015 0.000 3.243 11 N HA 0.104 4.846 4.740 0.003 0.000 0.280 11 N C -0.520 174.984 175.510 -0.010 0.000 1.545 11 N CA -0.572 52.471 53.050 -0.011 0.000 0.854 11 N CB 0.154 38.635 38.487 -0.009 0.000 1.612 11 N HN -0.121 nan 8.380 nan 0.000 0.577 12 N N 0.039 118.735 118.700 -0.007 0.000 2.223 12 N HA -0.136 4.606 4.740 0.003 0.000 0.185 12 N C 0.496 176.002 175.510 -0.006 0.000 1.016 12 N CA 1.304 54.350 53.050 -0.006 0.000 0.863 12 N CB -0.476 38.009 38.487 -0.003 0.000 0.983 12 N HN 0.599 nan 8.380 nan 0.000 0.429 13 N N 0.518 119.214 118.700 -0.007 0.000 2.320 13 N HA 0.036 4.778 4.740 0.003 0.000 0.237 13 N C -1.215 174.287 175.510 -0.013 0.000 1.129 13 N CA -0.057 52.988 53.050 -0.007 0.000 0.854 13 N CB 0.310 38.795 38.487 -0.004 0.000 1.083 13 N HN 0.033 nan 8.380 nan 0.000 0.504 14 E N 0.607 120.797 120.200 -0.017 0.000 2.352 14 E HA 0.243 4.595 4.350 0.003 0.000 0.280 14 E C -1.461 175.123 176.600 -0.028 0.000 0.930 14 E CA -0.664 55.721 56.400 -0.025 0.000 0.765 14 E CB 1.594 31.279 29.700 -0.025 0.000 1.219 14 E HN 0.288 nan 8.360 nan 0.000 0.434 15 I N 0.592 121.140 120.570 -0.037 0.000 2.608 15 I HA 0.579 4.752 4.170 0.003 0.000 0.295 15 I C -0.535 175.547 176.117 -0.058 0.000 1.049 15 I CA -1.030 60.245 61.300 -0.041 0.000 1.063 15 I CB 1.934 39.913 38.000 -0.036 0.000 1.248 15 I HN 0.115 nan 8.210 nan 0.000 0.424 16 N N 4.308 122.970 118.700 -0.063 0.000 2.434 16 N HA 0.474 5.217 4.740 0.003 0.000 0.272 16 N C -0.991 174.446 175.510 -0.121 0.000 1.040 16 N CA -0.293 52.705 53.050 -0.088 0.000 0.956 16 N CB 2.258 40.696 38.487 -0.082 0.000 1.108 16 N HN 0.471 nan 8.380 nan 0.000 0.481 17 V N 4.079 123.900 119.914 -0.155 0.000 2.443 17 V HA 0.395 4.518 4.120 0.003 0.000 0.293 17 V C 0.378 176.298 176.094 -0.290 0.000 1.021 17 V CA -0.726 61.443 62.300 -0.218 0.000 0.848 17 V CB 1.271 32.989 31.823 -0.175 0.000 0.998 17 V HN 0.482 nan 8.190 nan 0.000 0.424 18 I N 5.689 125.966 120.570 -0.488 0.000 2.396 18 I HA 0.250 4.422 4.170 0.003 0.000 0.289 18 I C -0.201 175.661 176.117 -0.426 0.000 1.056 18 I CA -0.223 60.760 61.300 -0.527 0.000 1.365 18 I CB 0.805 38.278 38.000 -0.879 0.000 1.407 18 I HN 0.346 nan 8.210 nan 0.000 0.509 19 I N 6.966 127.420 120.570 -0.194 0.000 2.395 19 I HA 0.130 4.303 4.170 0.003 0.000 0.289 19 I C 1.114 177.224 176.117 -0.013 0.000 1.023 19 I CA 0.276 61.507 61.300 -0.116 0.000 1.350 19 I CB 1.014 38.966 38.000 -0.080 0.000 1.409 19 I HN 0.720 nan 8.210 nan 0.000 0.507 20 E N 5.240 125.434 120.200 -0.010 0.000 2.256 20 E HA 0.286 4.638 4.350 0.003 0.000 0.198 20 E C -0.170 176.450 176.600 0.034 0.000 0.908 20 E CA 0.514 56.929 56.400 0.026 0.000 0.915 20 E CB 0.757 30.557 29.700 0.167 0.000 0.890 20 E HN 0.459 nan 8.360 nan 0.000 0.484 21 I N 2.677 123.270 120.570 0.038 0.000 2.439 21 I HA 0.291 4.463 4.170 0.003 0.000 0.283 21 I C -2.647 173.446 176.117 -0.039 0.000 1.023 21 I CA -2.583 58.702 61.300 -0.025 0.000 1.100 21 I CB 1.901 39.699 38.000 -0.337 0.000 1.238 21 I HN -0.222 nan 8.210 nan 0.000 0.445 22 P HA 0.179 nan 4.420 nan 0.000 0.274 22 P C -0.403 176.920 177.300 0.039 0.000 1.237 22 P CA -0.585 62.526 63.100 0.018 0.000 0.793 22 P CB 0.519 32.234 31.700 0.025 0.000 0.977 23 M N 0.052 119.680 119.600 0.047 0.000 2.245 23 M HA 0.217 4.699 4.480 0.003 0.000 0.344 23 M C 0.040 176.371 176.300 0.052 0.000 1.170 23 M CA 0.207 55.537 55.300 0.050 0.000 1.135 23 M CB -0.251 32.372 32.600 0.039 0.000 1.574 23 M HN 0.214 nan 8.290 nan 0.000 0.452 24 N N 1.201 119.925 118.700 0.040 0.000 2.714 24 N HA -0.151 4.591 4.740 0.003 0.000 0.252 24 N C -0.242 175.307 175.510 0.066 0.000 1.014 24 N CA 1.225 54.303 53.050 0.047 0.000 0.735 24 N CB -1.406 37.107 38.487 0.044 0.000 0.924 24 N HN 0.929 nan 8.380 nan 0.000 0.540 25 S N -1.653 114.095 115.700 0.080 0.000 2.624 25 S HA 0.531 5.003 4.470 0.003 0.000 0.246 25 S C 1.042 175.698 174.600 0.093 0.000 1.072 25 S CA 0.511 58.762 58.200 0.084 0.000 1.045 25 S CB 0.919 64.171 63.200 0.086 0.000 0.851 25 S HN 1.041 nan 8.310 nan 0.000 0.480 26 G N 3.102 111.958 108.800 0.094 0.000 2.584 26 G HA2 -0.192 3.770 3.960 0.003 0.000 0.229 26 G HA3 -0.192 3.770 3.960 0.003 0.000 0.229 26 G C -2.058 172.908 174.900 0.110 0.000 1.320 26 G CA -0.138 45.019 45.100 0.096 0.000 0.891 26 G HN 0.383 nan 8.290 nan 0.000 0.573 27 P HA 0.273 nan 4.420 nan 0.000 0.251 27 P C 0.694 177.988 177.300 -0.011 0.000 1.223 27 P CA 0.260 63.413 63.100 0.087 0.000 0.796 27 P CB 0.207 31.976 31.700 0.115 0.000 1.068 28 I N 1.259 121.753 120.570 -0.126 0.000 2.416 28 I HA 0.150 4.322 4.170 0.003 0.000 0.288 28 I C 0.707 176.586 176.117 -0.396 0.000 1.051 28 I CA -0.438 60.595 61.300 -0.446 0.000 1.375 28 I CB 0.122 37.705 38.000 -0.694 0.000 1.407 28 I HN -0.128 nan 8.210 nan 0.000 0.516 29 K N 6.650 126.812 120.400 -0.398 0.000 2.185 29 K HA 0.499 4.821 4.320 0.003 0.000 0.269 29 K C -1.219 175.147 176.600 -0.391 0.000 0.987 29 K CA -0.475 55.672 56.287 -0.234 0.000 0.865 29 K CB 1.384 33.875 32.500 -0.014 0.000 1.090 29 K HN 0.295 nan 8.250 nan 0.000 0.450 30 Y N 0.716 120.973 120.300 -0.071 0.000 2.487 30 Y HA 0.362 4.914 4.550 0.004 0.000 0.337 30 Y C -0.060 175.836 175.900 -0.007 0.000 1.076 30 Y CA -0.836 57.217 58.100 -0.079 0.000 1.115 30 Y CB 2.031 40.391 38.460 -0.167 0.000 1.235 30 Y HN 0.540 nan 8.280 nan 0.000 0.468 31 E N 1.341 121.650 120.200 0.181 0.000 2.290 31 E HA 0.380 4.732 4.350 0.003 0.000 0.274 31 E C -1.791 174.908 176.600 0.164 0.000 0.889 31 E CA -0.720 55.788 56.400 0.179 0.000 0.760 31 E CB 1.132 30.927 29.700 0.159 0.000 1.206 31 E HN 0.441 nan 8.360 nan 0.000 0.419 32 F N 2.398 122.500 119.950 0.254 0.000 2.538 32 F HA 0.100 4.629 4.527 0.004 0.000 0.371 32 F C 0.715 176.597 175.800 0.137 0.000 1.087 32 F CA 0.207 58.348 58.000 0.235 0.000 1.250 32 F CB 0.605 39.797 39.000 0.320 0.000 1.110 32 F HN 0.429 nan 8.300 nan 0.000 0.570 33 D N 3.157 123.803 120.400 0.409 0.000 2.280 33 D HA 0.126 4.768 4.640 0.003 0.000 0.243 33 D C 0.981 177.382 176.300 0.167 0.000 1.129 33 D CA -0.275 53.840 54.000 0.191 0.000 0.848 33 D CB 0.991 41.892 40.800 0.168 0.000 1.107 33 D HN 0.520 nan 8.370 nan 0.000 0.471 34 K N 2.938 123.370 120.400 0.053 0.000 2.026 34 K HA -0.183 4.139 4.320 0.003 0.000 0.208 34 K C 1.570 178.192 176.600 0.036 0.000 1.048 34 K CA 0.942 57.241 56.287 0.020 0.000 0.929 34 K CB 0.112 32.588 32.500 -0.039 0.000 0.713 34 K HN 0.554 nan 8.250 nan 0.000 0.439 35 E N 0.505 120.724 120.200 0.032 0.000 2.051 35 E HA -0.166 4.186 4.350 0.003 0.000 0.192 35 E C 1.822 178.461 176.600 0.065 0.000 0.991 35 E CA 1.882 58.303 56.400 0.035 0.000 0.799 35 E CB -0.024 29.689 29.700 0.022 0.000 0.748 35 E HN 0.407 nan 8.360 nan 0.000 0.449 36 S N -1.526 114.242 115.700 0.113 0.000 2.470 36 S HA 0.168 4.640 4.470 0.003 0.000 0.222 36 S C 1.630 176.320 174.600 0.148 0.000 1.024 36 S CA 0.974 59.258 58.200 0.141 0.000 0.931 36 S CB 0.354 63.680 63.200 0.210 0.000 0.791 36 S HN 0.442 nan 8.310 nan 0.000 0.513 37 G N 1.170 110.079 108.800 0.183 0.000 2.148 37 G HA2 -0.099 3.863 3.960 0.003 0.000 0.254 37 G HA3 -0.099 3.863 3.960 0.003 0.000 0.254 37 G C 0.222 175.337 174.900 0.358 0.000 0.981 37 G CA 0.120 45.334 45.100 0.190 0.000 0.670 37 G HN 1.281 nan 8.290 nan 0.000 0.528 38 A N -0.541 122.503 122.820 0.373 0.000 2.316 38 A HA 0.771 5.093 4.320 0.003 0.000 0.284 38 A C 0.174 177.954 177.584 0.327 0.000 1.115 38 A CA -0.310 51.904 52.037 0.294 0.000 0.812 38 A CB 1.022 20.093 19.000 0.118 0.000 1.064 38 A HN 1.292 nan 8.150 nan 0.000 0.489 39 L N 2.345 123.562 121.223 -0.010 0.000 2.261 39 L HA 0.502 4.844 4.340 0.003 0.000 0.289 39 L C -1.138 175.664 176.870 -0.113 0.000 1.059 39 L CA 0.137 54.791 54.840 -0.310 0.000 0.816 39 L CB -0.494 41.179 42.059 -0.644 0.000 1.191 39 L HN 0.527 nan 8.230 nan 0.000 0.431 40 F N 3.877 123.816 119.950 -0.020 0.000 2.385 40 F HA 0.357 4.886 4.527 0.003 0.000 0.336 40 F C 0.361 176.208 175.800 0.079 0.000 1.100 40 F CA -0.364 57.663 58.000 0.044 0.000 1.116 40 F CB 1.336 40.359 39.000 0.037 0.000 1.166 40 F HN 0.058 nan 8.300 nan 0.000 0.511 41 V N 4.036 124.044 119.914 0.157 0.000 2.479 41 V HA -0.044 4.078 4.120 0.003 0.000 0.281 41 V C 0.811 176.897 176.094 -0.013 0.000 1.031 41 V CA 0.234 62.486 62.300 -0.079 0.000 1.038 41 V CB 0.892 32.592 31.823 -0.205 0.000 0.981 41 V HN 0.850 nan 8.190 nan 0.000 0.478 42 D N 4.237 124.581 120.400 -0.093 0.000 2.262 42 D HA 0.069 4.711 4.640 0.003 0.000 0.212 42 D C 0.859 177.131 176.300 -0.047 0.000 0.964 42 D CA 0.396 54.383 54.000 -0.021 0.000 0.875 42 D CB 0.693 41.495 40.800 0.005 0.000 0.996 42 D HN 0.536 nan 8.370 nan 0.000 0.497 43 R N -0.916 119.496 120.500 -0.147 0.000 2.634 43 R HA 0.214 4.557 4.340 0.003 0.000 0.263 43 R C -1.699 174.468 176.300 -0.221 0.000 1.060 43 R CA -0.558 55.496 56.100 -0.077 0.000 0.898 43 R CB 0.864 31.151 30.300 -0.022 0.000 1.253 43 R HN -0.213 nan 8.270 nan 0.000 0.461 44 F N 4.271 124.192 119.950 -0.049 0.000 2.368 44 F HA 0.360 4.888 4.527 0.002 0.000 0.362 44 F C 0.780 176.570 175.800 -0.017 0.000 1.137 44 F CA -0.435 57.543 58.000 -0.038 0.000 1.161 44 F CB 1.025 40.008 39.000 -0.028 0.000 1.265 44 F HN 0.238 nan 8.300 nan 0.000 0.530 45 M N 3.363 123.024 119.600 0.102 0.000 2.249 45 M HA -0.013 4.469 4.480 0.003 0.000 0.340 45 M C 1.116 177.466 176.300 0.084 0.000 1.166 45 M CA 0.306 55.653 55.300 0.079 0.000 1.115 45 M CB 0.684 33.342 32.600 0.096 0.000 1.606 45 M HN 0.572 nan 8.290 nan 0.000 0.448 46 Q N 0.703 120.530 119.800 0.045 0.000 2.384 46 Q HA 0.072 4.414 4.340 0.003 0.000 0.207 46 Q C 0.852 176.870 176.000 0.030 0.000 0.904 46 Q CA 0.472 56.297 55.803 0.037 0.000 0.933 46 Q CB -0.004 28.744 28.738 0.017 0.000 1.077 46 Q HN 0.889 nan 8.270 nan 0.000 0.522 47 T N -1.302 113.268 114.554 0.028 0.000 2.770 47 T HA 0.157 4.509 4.350 0.003 0.000 0.281 47 T C 1.313 176.046 174.700 0.056 0.000 0.981 47 T CA 0.204 62.323 62.100 0.032 0.000 0.955 47 T CB 0.841 69.721 68.868 0.020 0.000 1.060 47 T HN 0.158 nan 8.240 nan 0.000 0.531 48 T N -2.098 112.491 114.554 0.059 0.000 3.107 48 T HA 0.292 4.644 4.350 0.003 0.000 0.249 48 T C 0.691 175.449 174.700 0.097 0.000 1.096 48 T CA -0.376 61.766 62.100 0.070 0.000 1.012 48 T CB -0.640 68.262 68.868 0.056 0.000 0.977 48 T HN 0.536 nan 8.240 nan 0.000 0.527 49 M N 2.567 122.240 119.600 0.121 0.000 2.241 49 M HA 0.467 4.949 4.480 0.003 0.000 0.335 49 M C 0.174 176.617 176.300 0.239 0.000 1.122 49 M CA -0.405 55.011 55.300 0.193 0.000 1.164 49 M CB 1.181 33.911 32.600 0.218 0.000 1.459 49 M HN 0.331 nan 8.290 nan 0.000 0.461 50 S N -0.185 115.646 115.700 0.218 0.000 2.627 50 S HA 0.581 5.053 4.470 0.003 0.000 0.283 50 S C -1.223 173.249 174.600 -0.212 0.000 1.127 50 S CA -1.087 57.196 58.200 0.139 0.000 0.863 50 S CB 0.718 63.979 63.200 0.102 0.000 1.121 50 S HN 0.488 nan 8.310 nan 0.000 0.479 51 Y N 2.696 122.745 120.300 -0.418 0.000 2.620 51 Y HA 0.226 4.778 4.550 0.004 0.000 0.330 51 Y C -1.167 174.391 175.900 -0.569 0.000 1.186 51 Y CA -0.967 56.623 58.100 -0.851 0.000 1.467 51 Y CB 0.539 38.743 38.460 -0.426 0.000 1.262 51 Y HN 0.542 nan 8.280 nan 0.000 0.550 52 P HA 0.055 nan 4.420 nan 0.000 0.240 52 P C -0.403 176.869 177.300 -0.046 0.000 1.190 52 P CA 0.662 63.631 63.100 -0.218 0.000 0.781 52 P CB 0.390 31.981 31.700 -0.182 0.000 0.931 53 C N -0.597 118.707 119.300 0.006 0.000 3.080 53 C HA 0.387 4.849 4.460 0.003 0.000 0.307 53 C C 0.013 175.065 174.990 0.104 0.000 1.311 53 C CA -0.965 58.097 59.018 0.073 0.000 1.533 53 C CB 1.242 29.057 27.740 0.125 0.000 1.970 53 C HN 0.084 nan 8.230 nan 0.000 0.467 54 N N 1.349 120.086 118.700 0.063 0.000 2.447 54 N HA 0.102 4.844 4.740 0.003 0.000 0.263 54 N C -1.049 174.525 175.510 0.106 0.000 1.226 54 N CA 0.390 53.471 53.050 0.051 0.000 0.906 54 N CB 0.228 38.711 38.487 -0.007 0.000 1.060 54 N HN 0.738 nan 8.380 nan 0.000 0.468 55 Y N 1.433 121.712 120.300 -0.036 0.000 2.335 55 Y HA 0.604 5.156 4.550 0.004 0.000 0.338 55 Y C 0.354 176.247 175.900 -0.011 0.000 0.977 55 Y CA -0.383 57.715 58.100 -0.003 0.000 1.114 55 Y CB 0.831 39.257 38.460 -0.057 0.000 1.182 55 Y HN 0.580 nan 8.280 nan 0.000 0.463 56 G N 4.198 112.572 108.800 -0.710 0.000 2.793 56 G HA2 0.496 4.458 3.960 0.003 0.000 0.248 56 G HA3 0.496 4.458 3.960 0.003 0.000 0.248 56 G C -1.816 172.837 174.900 -0.413 0.000 1.198 56 G CA -0.424 44.350 45.100 -0.543 0.000 0.865 56 G HN 0.780 nan 8.290 nan 0.000 0.534 57 F N -1.209 118.602 119.950 -0.232 0.000 2.645 57 F HA 0.775 5.304 4.527 0.003 0.000 0.310 57 F C -0.957 174.783 175.800 -0.100 0.000 1.102 57 F CA -1.699 56.209 58.000 -0.153 0.000 0.952 57 F CB 1.085 40.028 39.000 -0.096 0.000 1.326 57 F HN 0.399 nan 8.300 nan 0.000 0.456 58 I N 4.277 124.945 120.570 0.162 0.000 2.322 58 I HA 0.279 4.452 4.170 0.003 0.000 0.292 58 I C -2.076 174.180 176.117 0.231 0.000 1.060 58 I CA -1.856 59.495 61.300 0.085 0.000 1.309 58 I CB 0.625 38.651 38.000 0.043 0.000 1.415 58 I HN 0.336 nan 8.210 nan 0.000 0.492 59 P HA -0.017 nan 4.420 nan 0.000 0.271 59 P C -0.167 177.188 177.300 0.091 0.000 1.233 59 P CA 0.140 63.357 63.100 0.196 0.000 0.789 59 P CB 0.506 32.245 31.700 0.065 0.000 0.951 60 D N -1.773 118.664 120.400 0.063 0.000 2.870 60 D HA -0.121 4.521 4.640 0.003 0.000 0.228 60 D C -0.240 176.071 176.300 0.019 0.000 1.147 60 D CA 1.709 55.724 54.000 0.024 0.000 0.757 60 D CB -1.588 39.219 40.800 0.011 0.000 1.091 60 D HN 0.648 nan 8.370 nan 0.000 0.429 61 T N -2.937 111.632 114.554 0.025 0.000 2.906 61 T HA 0.711 5.063 4.350 0.003 0.000 0.295 61 T C -0.862 173.832 174.700 -0.009 0.000 1.075 61 T CA -1.090 61.018 62.100 0.014 0.000 1.005 61 T CB 2.527 71.413 68.868 0.030 0.000 1.136 61 T HN 0.093 nan 8.240 nan 0.000 0.498 62 L N 1.379 122.595 121.223 -0.012 0.000 2.439 62 L HA 0.735 5.077 4.340 0.003 0.000 0.270 62 L C -0.126 176.734 176.870 -0.017 0.000 0.972 62 L CA -0.141 54.684 54.840 -0.024 0.000 0.836 62 L CB 1.944 43.989 42.059 -0.024 0.000 1.255 62 L HN 0.960 nan 8.230 nan 0.000 0.404 63 S N 2.247 117.934 115.700 -0.021 0.000 2.694 63 S HA 0.390 4.862 4.470 0.003 0.000 0.278 63 S C 1.007 175.597 174.600 -0.018 0.000 1.152 63 S CA -0.413 57.779 58.200 -0.014 0.000 1.010 63 S CB 0.959 64.154 63.200 -0.009 0.000 1.104 63 S HN 0.800 nan 8.310 nan 0.000 0.547 64 N N 1.745 120.436 118.700 -0.016 0.000 2.244 64 N HA -0.084 4.658 4.740 0.003 0.000 0.183 64 N C 0.998 176.495 175.510 -0.023 0.000 1.016 64 N CA 1.378 54.417 53.050 -0.018 0.000 0.866 64 N CB -0.530 37.947 38.487 -0.017 0.000 0.980 64 N HN 0.662 nan 8.380 nan 0.000 0.430 65 D N -1.268 119.118 120.400 -0.024 0.000 2.350 65 D HA 0.054 4.696 4.640 0.003 0.000 0.216 65 D C 1.303 177.583 176.300 -0.033 0.000 0.968 65 D CA 1.022 55.006 54.000 -0.027 0.000 0.894 65 D CB -0.460 40.327 40.800 -0.022 0.000 0.909 65 D HN 0.240 nan 8.370 nan 0.000 0.520 66 G N -0.596 108.183 108.800 -0.035 0.000 2.176 66 G HA2 -0.221 3.741 3.960 0.003 0.000 0.232 66 G HA3 -0.221 3.741 3.960 0.003 0.000 0.232 66 G C -0.313 174.550 174.900 -0.062 0.000 0.986 66 G CA 0.136 45.210 45.100 -0.044 0.000 0.643 66 G HN 0.390 nan 8.290 nan 0.000 0.522 67 D N 1.201 121.563 120.400 -0.063 0.000 2.277 67 D HA 0.517 5.159 4.640 0.003 0.000 0.250 67 D C -2.206 174.031 176.300 -0.104 0.000 1.032 67 D CA -1.279 52.661 54.000 -0.100 0.000 0.947 67 D CB 1.381 42.140 40.800 -0.068 0.000 1.159 67 D HN 0.069 nan 8.370 nan 0.000 0.460 68 P HA 0.007 nan 4.420 nan 0.000 0.271 68 P C -0.258 177.037 177.300 -0.009 0.000 1.244 68 P CA -0.434 62.602 63.100 -0.107 0.000 0.793 68 P CB 0.510 32.087 31.700 -0.206 0.000 0.984 69 V N 2.152 122.092 119.914 0.043 0.000 2.450 69 V HA 0.034 4.156 4.120 0.003 0.000 0.281 69 V C 0.502 176.650 176.094 0.091 0.000 1.019 69 V CA 0.343 62.675 62.300 0.054 0.000 1.062 69 V CB -0.655 31.192 31.823 0.040 0.000 0.979 69 V HN 0.620 nan 8.190 nan 0.000 0.477 70 D N 5.143 125.595 120.400 0.086 0.000 2.294 70 D HA 0.577 5.219 4.640 0.003 0.000 0.250 70 D C -0.546 175.778 176.300 0.040 0.000 1.058 70 D CA -0.570 53.470 54.000 0.066 0.000 0.950 70 D CB 1.902 42.783 40.800 0.135 0.000 1.158 70 D HN 0.216 nan 8.370 nan 0.000 0.453 71 V N 0.441 120.323 119.914 -0.053 0.000 2.777 71 V HA 0.247 4.369 4.120 0.003 0.000 0.306 71 V C -0.401 175.720 176.094 0.044 0.000 1.112 71 V CA -0.850 61.444 62.300 -0.011 0.000 0.917 71 V CB 1.702 33.491 31.823 -0.057 0.000 1.018 71 V HN 0.488 nan 8.190 nan 0.000 0.426 72 L N 4.574 125.881 121.223 0.141 0.000 2.255 72 L HA 0.493 4.835 4.340 0.003 0.000 0.289 72 L C -0.338 176.579 176.870 0.078 0.000 1.046 72 L CA -0.531 54.427 54.840 0.197 0.000 0.816 72 L CB 1.531 43.738 42.059 0.247 0.000 1.197 72 L HN 0.431 nan 8.230 nan 0.000 0.427 73 V N 4.998 124.927 119.914 0.026 0.000 2.353 73 V HA 0.123 4.245 4.120 0.003 0.000 0.264 73 V C 0.438 176.483 176.094 -0.081 0.000 1.049 73 V CA -0.627 61.633 62.300 -0.067 0.000 0.896 73 V CB 1.363 33.121 31.823 -0.108 0.000 1.025 73 V HN 0.385 nan 8.190 nan 0.000 0.475 74 V N 5.456 125.301 119.914 -0.115 0.000 2.493 74 V HA 0.498 4.620 4.120 0.003 0.000 0.292 74 V C 0.668 176.561 176.094 -0.335 0.000 1.016 74 V CA 0.667 62.896 62.300 -0.120 0.000 1.097 74 V CB 0.257 32.061 31.823 -0.032 0.000 0.947 74 V HN 1.032 nan 8.190 nan 0.000 0.479 75 A N 3.131 125.851 122.820 -0.166 0.000 2.583 75 A HA 0.690 5.012 4.320 0.003 0.000 0.289 75 A C 0.007 177.556 177.584 -0.058 0.000 1.151 75 A CA -0.575 51.348 52.037 -0.191 0.000 0.695 75 A CB 0.940 19.859 19.000 -0.136 0.000 1.290 75 A HN 0.861 nan 8.150 nan 0.000 0.419 76 H N -0.917 118.205 119.070 0.086 0.000 2.563 76 H HA 0.230 4.788 4.556 0.003 0.000 0.264 76 H C -0.472 174.473 175.328 -0.638 0.000 0.957 76 H CA 0.851 56.743 56.048 -0.261 0.000 1.173 76 H CB 0.212 29.760 29.762 -0.358 0.000 1.420 76 H HN 0.694 nan 8.280 nan 0.000 0.551 77 H N -0.988 118.183 119.070 0.168 0.000 2.996 77 H HA 0.218 4.775 4.556 0.003 0.000 0.368 77 H C -2.497 172.866 175.328 0.059 0.000 1.185 77 H CA -2.328 53.783 56.048 0.104 0.000 1.160 77 H CB 1.660 31.479 29.762 0.096 0.000 1.820 77 H HN -0.034 nan 8.280 nan 0.000 0.547 78 P HA 0.078 nan 4.420 nan 0.000 0.270 78 P C -0.616 176.731 177.300 0.078 0.000 1.223 78 P CA -0.180 62.976 63.100 0.094 0.000 0.785 78 P CB 1.148 32.895 31.700 0.079 0.000 0.923 79 V N 1.066 121.002 119.914 0.036 0.000 2.962 79 V HA 0.239 4.361 4.120 0.003 0.000 0.313 79 V C 0.388 176.477 176.094 -0.008 0.000 1.099 79 V CA -1.071 61.237 62.300 0.013 0.000 0.971 79 V CB 2.268 34.089 31.823 -0.003 0.000 1.028 79 V HN 0.498 nan 8.190 nan 0.000 0.430 80 V N 1.527 121.429 119.914 -0.019 0.000 2.740 80 V HA 0.349 4.471 4.120 0.003 0.000 0.303 80 V C -2.365 173.692 176.094 -0.062 0.000 1.054 80 V CA -1.572 60.704 62.300 -0.041 0.000 1.106 80 V CB -0.065 31.733 31.823 -0.042 0.000 0.957 80 V HN 0.746 nan 8.190 nan 0.000 0.486 81 P HA 0.309 nan 4.420 nan 0.000 0.265 81 P C 1.036 178.299 177.300 -0.063 0.000 1.193 81 P CA 1.631 64.637 63.100 -0.157 0.000 0.765 81 P CB 0.778 32.236 31.700 -0.404 0.000 0.823 82 G N 1.606 110.463 108.800 0.096 0.000 2.234 82 G HA2 -0.239 3.724 3.960 0.003 0.000 0.235 82 G HA3 -0.239 3.724 3.960 0.003 0.000 0.235 82 G C 0.394 175.328 174.900 0.056 0.000 0.997 82 G CA 0.266 45.524 45.100 0.263 0.000 0.623 82 G HN 0.790 nan 8.290 nan 0.000 0.514 83 S N -0.486 115.211 115.700 -0.004 0.000 2.614 83 S HA 0.687 5.159 4.470 0.003 0.000 0.265 83 S C 0.014 174.565 174.600 -0.082 0.000 1.303 83 S CA -0.035 58.139 58.200 -0.043 0.000 1.000 83 S CB 2.376 65.553 63.200 -0.038 0.000 0.935 83 S HN 1.128 nan 8.310 nan 0.000 0.551 84 V N 2.059 121.918 119.914 -0.092 0.000 2.409 84 V HA 0.414 4.536 4.120 0.003 0.000 0.291 84 V C -0.239 175.796 176.094 -0.098 0.000 1.020 84 V CA -0.698 61.530 62.300 -0.121 0.000 0.848 84 V CB 0.922 32.671 31.823 -0.124 0.000 0.990 84 V HN 0.822 nan 8.190 nan 0.000 0.430 85 I N 4.173 124.676 120.570 -0.111 0.000 2.331 85 I HA 0.386 4.558 4.170 0.003 0.000 0.292 85 I C 0.348 176.407 176.117 -0.097 0.000 0.998 85 I CA -0.646 60.596 61.300 -0.097 0.000 1.267 85 I CB 1.154 39.089 38.000 -0.108 0.000 1.386 85 I HN 0.499 nan 8.210 nan 0.000 0.476 86 K N 5.432 125.785 120.400 -0.079 0.000 2.349 86 K HA 0.417 4.739 4.320 0.003 0.000 0.289 86 K C -0.886 175.665 176.600 -0.081 0.000 1.064 86 K CA -0.279 55.965 56.287 -0.070 0.000 0.947 86 K CB 0.725 33.195 32.500 -0.050 0.000 1.007 86 K HN 0.612 nan 8.250 nan 0.000 0.478 87 C N 1.846 121.096 119.300 -0.083 0.000 2.973 87 C HA 0.619 5.081 4.460 0.003 0.000 0.329 87 C C -0.642 174.306 174.990 -0.071 0.000 1.327 87 C CA -1.055 57.905 59.018 -0.097 0.000 1.632 87 C CB 1.680 29.355 27.740 -0.109 0.000 2.098 87 C HN 0.940 nan 8.230 nan 0.000 0.469 88 R N 0.583 121.040 120.500 -0.073 0.000 2.604 88 R HA 0.760 5.102 4.340 0.003 0.000 0.281 88 R C -1.007 175.267 176.300 -0.045 0.000 1.020 88 R CA -0.305 55.767 56.100 -0.047 0.000 0.899 88 R CB 1.269 31.550 30.300 -0.032 0.000 1.205 88 R HN 0.787 nan 8.270 nan 0.000 0.450 89 A N 3.819 126.622 122.820 -0.027 0.000 2.425 89 A HA 0.329 4.651 4.320 0.003 0.000 0.249 89 A C 0.938 178.518 177.584 -0.006 0.000 1.084 89 A CA -0.701 51.328 52.037 -0.013 0.000 0.781 89 A CB 0.110 19.109 19.000 -0.001 0.000 1.019 89 A HN 0.911 nan 8.150 nan 0.000 0.490 90 I N -0.697 119.874 120.570 0.002 0.000 4.240 90 I HA 0.511 4.683 4.170 0.003 0.000 0.331 90 I C 0.363 176.495 176.117 0.025 0.000 1.381 90 I CA 0.746 62.049 61.300 0.005 0.000 1.136 90 I CB -0.354 37.640 38.000 -0.010 0.000 1.137 90 I HN 0.764 nan 8.210 nan 0.000 0.411 91 G N 0.948 109.778 108.800 0.051 0.000 2.321 91 G HA2 0.495 4.457 3.960 0.003 0.000 0.296 91 G HA3 0.495 4.457 3.960 0.003 0.000 0.296 91 G C -1.933 173.037 174.900 0.118 0.000 1.287 91 G CA -0.206 44.951 45.100 0.095 0.000 0.846 91 G HN 0.013 nan 8.290 nan 0.000 0.508 92 V N -0.019 119.995 119.914 0.166 0.000 2.888 92 V HA 0.664 4.786 4.120 0.003 0.000 0.309 92 V C -0.931 175.236 176.094 0.122 0.000 1.114 92 V CA -0.758 61.607 62.300 0.109 0.000 0.940 92 V CB 1.799 33.653 31.823 0.051 0.000 1.021 92 V HN 0.895 nan 8.190 nan 0.000 0.426 93 L N 5.264 126.454 121.223 -0.056 0.000 2.275 93 L HA 0.634 4.976 4.340 0.003 0.000 0.288 93 L C -0.272 176.417 176.870 -0.302 0.000 1.046 93 L CA -0.013 54.600 54.840 -0.377 0.000 0.805 93 L CB 1.238 42.968 42.059 -0.549 0.000 1.193 93 L HN 0.569 nan 8.230 nan 0.000 0.426 94 M N 6.809 126.217 119.600 -0.319 0.000 2.113 94 M HA 0.444 4.926 4.480 0.003 0.000 0.352 94 M C -0.623 175.547 176.300 -0.216 0.000 1.170 94 M CA 0.060 55.240 55.300 -0.200 0.000 1.053 94 M CB 1.051 33.576 32.600 -0.125 0.000 1.601 94 M HN 0.645 nan 8.290 nan 0.000 0.459 95 M N 1.448 120.949 119.600 -0.165 0.000 2.667 95 M HA 0.494 4.976 4.480 0.003 0.000 0.286 95 M C -0.676 175.575 176.300 -0.082 0.000 1.270 95 M CA -0.623 54.598 55.300 -0.132 0.000 0.826 95 M CB 3.555 36.056 32.600 -0.164 0.000 1.743 95 M HN 0.593 nan 8.290 nan 0.000 0.460 96 E N 1.762 121.933 120.200 -0.049 0.000 2.241 96 E HA 0.329 4.681 4.350 0.003 0.000 0.263 96 E C -1.967 174.530 176.600 -0.172 0.000 0.882 96 E CA -0.558 55.814 56.400 -0.046 0.000 0.769 96 E CB 1.554 31.294 29.700 0.066 0.000 1.185 96 E HN 0.682 nan 8.360 nan 0.000 0.415 97 D N 2.556 122.745 120.400 -0.352 0.000 2.592 97 D HA 0.054 4.696 4.640 0.003 0.000 0.259 97 D C 1.056 176.708 176.300 -1.080 0.000 1.144 97 D CA -0.484 53.072 54.000 -0.740 0.000 1.080 97 D CB 0.426 40.959 40.800 -0.446 0.000 1.225 97 D HN 0.428 nan 8.370 nan 0.000 0.619 98 E N -0.244 119.171 120.200 -1.307 0.000 2.409 98 E HA -0.151 4.201 4.350 0.003 0.000 0.198 98 E C 0.852 177.267 176.600 -0.308 0.000 1.024 98 E CA 1.180 57.087 56.400 -0.821 0.000 0.861 98 E CB -0.486 28.829 29.700 -0.642 0.000 0.788 98 E HN 0.389 nan 8.360 nan 0.000 0.521 99 S N -1.254 114.274 115.700 -0.287 0.000 2.539 99 S HA 0.525 4.997 4.470 0.003 0.000 0.221 99 S C 0.944 175.476 174.600 -0.112 0.000 0.987 99 S CA 0.131 58.241 58.200 -0.150 0.000 0.929 99 S CB 0.714 63.837 63.200 -0.129 0.000 0.832 99 S HN 0.597 nan 8.310 nan 0.000 0.492 100 G N 1.280 110.000 108.800 -0.133 0.000 2.178 100 G HA2 0.088 4.051 3.960 0.003 0.000 0.147 100 G HA3 0.088 4.051 3.960 0.003 0.000 0.147 100 G C -1.180 173.670 174.900 -0.084 0.000 1.245 100 G CA -0.437 44.616 45.100 -0.078 0.000 1.275 100 G HN 0.743 nan 8.290 nan 0.000 0.491 101 L N 1.575 122.762 121.223 -0.060 0.000 2.326 101 L HA 0.798 5.140 4.340 0.003 0.000 0.278 101 L C -0.909 175.922 176.870 -0.065 0.000 1.092 101 L CA -0.311 54.496 54.840 -0.055 0.000 0.810 101 L CB 1.550 43.587 42.059 -0.036 0.000 1.153 101 L HN 0.583 nan 8.230 nan 0.000 0.439 102 D N 3.816 124.172 120.400 -0.074 0.000 2.421 102 D HA 0.320 4.962 4.640 0.003 0.000 0.254 102 D C -1.180 175.068 176.300 -0.087 0.000 1.238 102 D CA -0.203 53.753 54.000 -0.073 0.000 0.919 102 D CB 0.835 41.583 40.800 -0.088 0.000 1.152 102 D HN 0.654 nan 8.370 nan 0.000 0.552 103 E N 2.269 122.433 120.200 -0.061 0.000 2.183 103 E HA 0.489 4.841 4.350 0.003 0.000 0.271 103 E C -0.478 176.094 176.600 -0.048 0.000 0.919 103 E CA -0.790 55.569 56.400 -0.068 0.000 0.781 103 E CB 2.257 31.933 29.700 -0.040 0.000 1.140 103 E HN 0.154 nan 8.360 nan 0.000 0.402 104 K N 2.443 122.797 120.400 -0.076 0.000 2.482 104 K HA 0.399 4.721 4.320 0.003 0.000 0.251 104 K C -0.782 175.815 176.600 -0.005 0.000 0.936 104 K CA -0.700 55.571 56.287 -0.027 0.000 0.791 104 K CB 2.043 34.498 32.500 -0.074 0.000 1.213 104 K HN 0.369 nan 8.250 nan 0.000 0.428 105 I N 3.376 123.964 120.570 0.030 0.000 2.575 105 I HA 0.069 4.241 4.170 0.003 0.000 0.285 105 I C -0.024 176.128 176.117 0.058 0.000 1.085 105 I CA -0.216 61.107 61.300 0.038 0.000 1.403 105 I CB 0.543 38.557 38.000 0.025 0.000 1.409 105 I HN 0.339 nan 8.210 nan 0.000 0.557 106 I N 6.348 126.965 120.570 0.079 0.000 2.312 106 I HA 0.513 4.685 4.170 0.003 0.000 0.290 106 I C 0.289 176.425 176.117 0.032 0.000 1.008 106 I CA -0.180 61.176 61.300 0.092 0.000 1.226 106 I CB 0.508 38.611 38.000 0.172 0.000 1.371 106 I HN 0.547 nan 8.210 nan 0.000 0.468 107 A N 6.720 129.535 122.820 -0.009 0.000 2.423 107 A HA 0.924 5.246 4.320 0.003 0.000 0.304 107 A C -0.604 176.893 177.584 -0.144 0.000 1.104 107 A CA -0.535 51.464 52.037 -0.063 0.000 0.757 107 A CB 2.241 21.198 19.000 -0.070 0.000 1.313 107 A HN 0.539 nan 8.150 nan 0.000 0.423 108 V N -2.228 117.565 119.914 -0.201 0.000 2.914 108 V HA 0.780 4.902 4.120 0.003 0.000 0.314 108 V C -3.130 172.742 176.094 -0.371 0.000 1.084 108 V CA -2.798 59.252 62.300 -0.417 0.000 0.963 108 V CB 1.535 33.155 31.823 -0.338 0.000 1.025 108 V HN 0.639 nan 8.190 nan 0.000 0.432 109 P HA 0.222 nan 4.420 nan 0.000 0.269 109 P C 0.236 177.454 177.300 -0.137 0.000 1.209 109 P CA 0.265 63.198 63.100 -0.278 0.000 0.776 109 P CB 0.219 31.753 31.700 -0.276 0.000 0.876 110 T N -1.148 113.364 114.554 -0.069 0.000 2.856 110 T HA 0.060 4.412 4.350 0.003 0.000 0.306 110 T C 1.218 175.934 174.700 0.027 0.000 1.062 110 T CA -0.246 61.843 62.100 -0.018 0.000 1.083 110 T CB -0.066 68.792 68.868 -0.017 0.000 0.984 110 T HN 0.189 nan 8.240 nan 0.000 0.542 111 S N 0.557 116.286 115.700 0.048 0.000 2.442 111 S HA -0.072 4.400 4.470 0.003 0.000 0.236 111 S C 1.854 176.490 174.600 0.060 0.000 1.007 111 S CA 0.799 59.043 58.200 0.074 0.000 0.965 111 S CB -0.289 62.952 63.200 0.067 0.000 0.773 111 S HN 0.710 nan 8.310 nan 0.000 0.504 112 K N 0.632 121.054 120.400 0.037 0.000 2.217 112 K HA 0.110 4.432 4.320 0.003 0.000 0.202 112 K C 1.663 178.283 176.600 0.033 0.000 1.051 112 K CA 0.692 56.997 56.287 0.030 0.000 0.952 112 K CB -0.046 32.464 32.500 0.015 0.000 0.736 112 K HN 0.341 nan 8.250 nan 0.000 0.453 113 L N -0.453 120.790 121.223 0.034 0.000 2.168 113 L HA 0.034 4.376 4.340 0.003 0.000 0.203 113 L C 0.385 177.304 176.870 0.083 0.000 1.078 113 L CA 0.641 55.504 54.840 0.038 0.000 0.780 113 L CB 0.141 42.205 42.059 0.009 0.000 0.939 113 L HN 0.074 nan 8.230 nan 0.000 0.451 114 D N -0.658 119.814 120.400 0.119 0.000 2.319 114 D HA 0.120 4.762 4.640 0.003 0.000 0.237 114 D C 0.352 176.789 176.300 0.229 0.000 1.353 114 D CA -0.278 53.849 54.000 0.211 0.000 0.992 114 D CB 1.401 42.399 40.800 0.330 0.000 1.368 114 D HN -0.052 nan 8.370 nan 0.000 0.564 115 I N 2.624 123.289 120.570 0.158 0.000 2.423 115 I HA -0.219 3.953 4.170 0.003 0.000 0.254 115 I C 2.195 178.399 176.117 0.146 0.000 1.151 115 I CA 2.153 63.532 61.300 0.131 0.000 1.421 115 I CB 0.098 38.149 38.000 0.085 0.000 1.079 115 I HN 0.551 nan 8.210 nan 0.000 0.431 116 T N -2.698 111.945 114.554 0.148 0.000 3.007 116 T HA -0.139 4.213 4.350 0.003 0.000 0.270 116 T C 1.502 176.219 174.700 0.027 0.000 1.107 116 T CA 0.978 63.127 62.100 0.080 0.000 1.118 116 T CB -0.795 68.092 68.868 0.032 0.000 0.889 116 T HN 0.289 nan 8.240 nan 0.000 0.506 117 F N 1.568 121.584 119.950 0.110 0.000 2.797 117 F HA 0.257 4.785 4.527 0.003 0.000 0.302 117 F C 2.106 177.887 175.800 -0.032 0.000 1.130 117 F CA -0.512 57.483 58.000 -0.007 0.000 1.387 117 F CB -0.230 38.736 39.000 -0.058 0.000 1.107 117 F HN 0.185 nan 8.300 nan 0.000 0.577 118 D N 0.629 121.142 120.400 0.188 0.000 2.158 118 D HA -0.253 4.389 4.640 0.003 0.000 0.197 118 D C 1.686 178.053 176.300 0.112 0.000 0.995 118 D CA 1.644 55.724 54.000 0.134 0.000 0.846 118 D CB -0.011 40.865 40.800 0.127 0.000 0.941 118 D HN 0.554 nan 8.370 nan 0.000 0.456 119 H N -1.289 117.804 119.070 0.039 0.000 2.539 119 H HA 0.262 4.820 4.556 0.003 0.000 0.267 119 H C 0.554 175.898 175.328 0.027 0.000 0.982 119 H CA -0.190 55.870 56.048 0.020 0.000 1.146 119 H CB -0.259 29.502 29.762 -0.002 0.000 1.382 119 H HN 0.007 nan 8.280 nan 0.000 0.577 120 I N 2.318 122.664 120.570 -0.374 0.000 2.287 120 I HA 0.110 4.282 4.170 0.003 0.000 0.290 120 I C 0.344 176.414 176.117 -0.078 0.000 1.069 120 I CA -0.241 60.904 61.300 -0.259 0.000 1.237 120 I CB 1.162 39.033 38.000 -0.215 0.000 1.418 120 I HN 0.220 nan 8.210 nan 0.000 0.481 121 K N 5.245 125.612 120.400 -0.054 0.000 2.399 121 K HA 0.219 4.541 4.320 0.003 0.000 0.196 121 K C 0.276 176.863 176.600 -0.022 0.000 1.103 121 K CA 0.408 56.682 56.287 -0.022 0.000 0.986 121 K CB 0.817 33.314 32.500 -0.006 0.000 0.952 121 K HN 0.723 nan 8.250 nan 0.000 0.541 122 E N -0.770 119.409 120.200 -0.035 0.000 2.458 122 E HA 0.243 4.595 4.350 0.003 0.000 0.278 122 E C 0.396 176.956 176.600 -0.068 0.000 1.004 122 E CA -0.600 55.778 56.400 -0.038 0.000 0.823 122 E CB 0.614 30.296 29.700 -0.029 0.000 1.396 122 E HN -0.240 nan 8.360 nan 0.000 0.463 123 L N 0.365 121.531 121.223 -0.095 0.000 2.131 123 L HA -0.127 4.215 4.340 0.003 0.000 0.210 123 L C 1.692 178.441 176.870 -0.202 0.000 1.092 123 L CA 1.213 55.941 54.840 -0.187 0.000 0.759 123 L CB -0.357 41.524 42.059 -0.296 0.000 0.903 123 L HN 0.618 nan 8.230 nan 0.000 0.435 124 D N 0.149 120.462 120.400 -0.144 0.000 2.265 124 D HA -0.175 4.467 4.640 0.003 0.000 0.208 124 D C 1.407 177.660 176.300 -0.079 0.000 0.977 124 D CA 1.100 55.033 54.000 -0.112 0.000 0.871 124 D CB 0.003 40.759 40.800 -0.072 0.000 0.925 124 D HN 0.405 nan 8.370 nan 0.000 0.485 125 D N 0.179 120.537 120.400 -0.071 0.000 2.234 125 D HA 0.008 4.650 4.640 0.003 0.000 0.205 125 D C 1.011 177.276 176.300 -0.058 0.000 0.962 125 D CA 0.129 54.097 54.000 -0.052 0.000 0.855 125 D CB 0.345 41.099 40.800 -0.075 0.000 0.951 125 D HN 0.242 nan 8.370 nan 0.000 0.500 126 L N 1.514 122.690 121.223 -0.078 0.000 2.456 126 L HA 0.071 4.413 4.340 0.003 0.000 0.272 126 L C 1.095 177.934 176.870 -0.052 0.000 1.189 126 L CA -0.678 54.127 54.840 -0.058 0.000 0.846 126 L CB 0.651 42.663 42.059 -0.079 0.000 1.111 126 L HN 0.157 nan 8.230 nan 0.000 0.475 127 C N 2.073 121.364 119.300 -0.016 0.000 2.676 127 C HA 0.092 4.554 4.460 0.003 0.000 0.416 127 C C 1.644 176.623 174.990 -0.019 0.000 1.299 127 C CA -0.482 58.531 59.018 -0.009 0.000 2.048 127 C CB 0.398 28.145 27.740 0.012 0.000 2.713 127 C HN 1.067 nan 8.230 nan 0.000 0.624 128 E N 2.627 122.817 120.200 -0.018 0.000 2.208 128 E HA -0.205 4.147 4.350 0.003 0.000 0.193 128 E C 1.710 178.324 176.600 0.023 0.000 0.988 128 E CA 0.921 57.310 56.400 -0.017 0.000 0.828 128 E CB -0.239 29.453 29.700 -0.014 0.000 0.763 128 E HN 0.794 nan 8.360 nan 0.000 0.478 129 M N 1.018 120.635 119.600 0.028 0.000 2.175 129 M HA -0.022 4.460 4.480 0.003 0.000 0.264 129 M C 2.043 178.382 176.300 0.065 0.000 1.063 129 M CA 0.880 56.206 55.300 0.043 0.000 1.119 129 M CB -0.372 32.246 32.600 0.029 0.000 1.377 129 M HN 0.336 nan 8.290 nan 0.000 0.415 130 L N 0.176 121.435 121.223 0.060 0.000 2.012 130 L HA -0.206 4.136 4.340 0.003 0.000 0.210 130 L C 2.026 178.974 176.870 0.131 0.000 1.073 130 L CA 2.021 56.911 54.840 0.084 0.000 0.748 130 L CB -0.830 41.271 42.059 0.071 0.000 0.891 130 L HN 0.265 nan 8.230 nan 0.000 0.431 131 K N -0.475 119.986 120.400 0.101 0.000 2.097 131 K HA -0.195 4.127 4.320 0.003 0.000 0.206 131 K C 2.135 178.929 176.600 0.323 0.000 1.049 131 K CA 1.718 58.113 56.287 0.180 0.000 0.933 131 K CB -0.135 32.308 32.500 -0.094 0.000 0.717 131 K HN 0.341 nan 8.250 nan 0.000 0.442 132 K N 0.536 121.064 120.400 0.213 0.000 2.097 132 K HA -0.148 4.174 4.320 0.003 0.000 0.205 132 K C 2.188 178.934 176.600 0.244 0.000 1.050 132 K CA 1.138 57.559 56.287 0.222 0.000 0.938 132 K CB -0.052 32.533 32.500 0.142 0.000 0.718 132 K HN 0.061 nan 8.250 nan 0.000 0.442 133 R N 1.191 121.811 120.500 0.200 0.000 2.092 133 R HA -0.071 4.271 4.340 0.003 0.000 0.231 133 R C 2.061 178.526 176.300 0.275 0.000 1.119 133 R CA 1.149 57.371 56.100 0.204 0.000 0.970 133 R CB -0.195 30.180 30.300 0.125 0.000 0.864 133 R HN 0.109 nan 8.270 nan 0.000 0.440 134 I N 0.315 121.061 120.570 0.293 0.000 2.127 134 I HA -0.288 3.884 4.170 0.003 0.000 0.241 134 I C 2.269 178.640 176.117 0.423 0.000 1.075 134 I CA 1.233 62.753 61.300 0.366 0.000 1.334 134 I CB -0.300 37.952 38.000 0.420 0.000 1.040 134 I HN 0.038 nan 8.210 nan 0.000 0.405 135 V N 0.434 120.563 119.914 0.358 0.000 2.287 135 V HA -0.354 3.768 4.120 0.003 0.000 0.248 135 V C 2.535 178.788 176.094 0.265 0.000 1.053 135 V CA 2.228 64.681 62.300 0.255 0.000 1.027 135 V CB -1.011 30.952 31.823 0.232 0.000 0.646 135 V HN 0.517 nan 8.190 nan 0.000 0.447 136 H N -0.828 118.377 119.070 0.226 0.000 2.319 136 H HA -0.267 4.291 4.556 0.003 0.000 0.297 136 H C 2.296 177.761 175.328 0.229 0.000 1.097 136 H CA 2.640 58.837 56.048 0.248 0.000 1.285 136 H CB -0.241 29.644 29.762 0.205 0.000 1.368 136 H HN 0.436 nan 8.280 nan 0.000 0.495 137 F N 0.680 120.671 119.950 0.068 0.000 2.069 137 F HA -0.247 4.281 4.527 0.001 0.000 0.298 137 F C 2.171 177.740 175.800 -0.385 0.000 1.113 137 F CA 1.733 59.607 58.000 -0.209 0.000 1.214 137 F CB -0.902 37.845 39.000 -0.422 0.000 0.978 137 F HN 0.036 nan 8.300 nan 0.000 0.474 138 F N 0.898 120.723 119.950 -0.209 0.000 2.293 138 F HA -0.098 4.432 4.527 0.005 0.000 0.300 138 F C 2.351 178.077 175.800 -0.123 0.000 1.086 138 F CA 1.458 59.278 58.000 -0.301 0.000 1.375 138 F CB -0.613 38.286 39.000 -0.169 0.000 1.045 138 F HN 0.077 nan 8.300 nan 0.000 0.516 139 E N -1.299 118.867 120.200 -0.057 0.000 2.358 139 E HA -0.108 4.245 4.350 0.003 0.000 0.195 139 E C 1.097 177.356 176.600 -0.569 0.000 1.010 139 E CA 0.800 57.036 56.400 -0.273 0.000 0.856 139 E CB -0.057 29.435 29.700 -0.347 0.000 0.795 139 E HN 0.565 nan 8.360 nan 0.000 0.504 140 H N -1.601 117.345 119.070 -0.206 0.000 3.360 140 H HA 0.007 4.567 4.556 0.006 0.000 0.262 140 H C 1.388 176.577 175.328 -0.231 0.000 1.149 140 H CA 0.104 56.012 56.048 -0.233 0.000 1.181 140 H CB 0.348 29.898 29.762 -0.355 0.000 1.564 140 H HN 0.253 nan 8.280 nan 0.000 0.565 141 Y N 1.783 121.758 120.300 -0.541 0.000 2.509 141 Y HA 0.121 4.672 4.550 0.002 0.000 0.293 141 Y C 1.128 176.813 175.900 -0.359 0.000 1.133 141 Y CA 0.294 57.999 58.100 -0.659 0.000 1.283 141 Y CB -0.125 37.448 38.460 -1.478 0.000 1.001 141 Y HN -0.146 nan 8.280 nan 0.000 0.555 142 K N 0.242 120.331 120.400 -0.518 0.000 2.399 142 K HA 0.049 4.371 4.320 0.003 0.000 0.204 142 K C 0.404 176.896 176.600 -0.180 0.000 1.023 142 K CA 0.268 56.295 56.287 -0.433 0.000 1.127 142 K CB 0.258 32.469 32.500 -0.483 0.000 0.856 142 K HN 0.177 nan 8.250 nan 0.000 0.514 143 D N 1.322 121.655 120.400 -0.112 0.000 2.182 143 D HA -0.134 4.508 4.640 0.003 0.000 0.201 143 D C 1.304 177.585 176.300 -0.031 0.000 0.986 143 D CA 1.181 55.161 54.000 -0.033 0.000 0.847 143 D CB 0.197 41.011 40.800 0.023 0.000 0.942 143 D HN 0.215 nan 8.370 nan 0.000 0.467 144 L N -0.052 121.142 121.223 -0.050 0.000 2.667 144 L HA 0.207 4.549 4.340 0.003 0.000 0.232 144 L C 0.662 177.507 176.870 -0.041 0.000 1.138 144 L CA -0.121 54.699 54.840 -0.034 0.000 0.921 144 L CB 0.345 42.390 42.059 -0.024 0.000 1.180 144 L HN -0.154 nan 8.230 nan 0.000 0.487 145 E N 2.138 122.300 120.200 -0.064 0.000 2.081 145 E HA 0.128 4.480 4.350 0.003 0.000 0.276 145 E C -0.232 176.347 176.600 -0.036 0.000 0.950 145 E CA -0.487 55.874 56.400 -0.064 0.000 0.776 145 E CB 0.870 30.499 29.700 -0.119 0.000 1.094 145 E HN -0.012 nan 8.360 nan 0.000 0.402 146 K N 2.683 123.072 120.400 -0.018 0.000 2.448 146 K HA 0.097 4.419 4.320 0.003 0.000 0.278 146 K C 0.729 177.336 176.600 0.011 0.000 1.009 146 K CA 1.244 57.531 56.287 0.001 0.000 0.995 146 K CB 0.308 32.808 32.500 -0.000 0.000 0.917 146 K HN 0.766 nan 8.250 nan 0.000 0.481 147 G N 3.016 111.845 108.800 0.047 0.000 2.162 147 G HA2 -0.271 3.691 3.960 0.003 0.000 0.260 147 G HA3 -0.271 3.691 3.960 0.003 0.000 0.260 147 G C -0.501 174.439 174.900 0.067 0.000 0.976 147 G CA 0.444 45.585 45.100 0.070 0.000 0.655 147 G HN 0.563 nan 8.290 nan 0.000 0.533 148 K N -0.080 120.352 120.400 0.053 0.000 2.427 148 K HA 0.631 4.953 4.320 0.003 0.000 0.252 148 K C -0.308 176.318 176.600 0.043 0.000 0.931 148 K CA -0.664 55.588 56.287 -0.059 0.000 0.793 148 K CB 2.316 34.732 32.500 -0.141 0.000 1.211 148 K HN 0.489 nan 8.250 nan 0.000 0.426 149 W N 0.027 121.262 121.300 -0.108 0.000 3.066 149 W HA 0.634 5.295 4.660 0.002 0.000 0.330 149 W C -1.840 174.630 176.519 -0.082 0.000 1.253 149 W CA -0.901 56.377 57.345 -0.111 0.000 1.187 149 W CB 0.242 29.649 29.460 -0.089 0.000 1.434 149 W HN 0.174 nan 8.180 nan 0.000 0.572 150 V N 2.107 122.156 119.914 0.226 0.000 2.841 150 V HA 0.509 4.631 4.120 0.003 0.000 0.310 150 V C -0.596 175.649 176.094 0.252 0.000 1.090 150 V CA -1.025 61.355 62.300 0.133 0.000 0.930 150 V CB 2.076 33.974 31.823 0.125 0.000 1.014 150 V HN 0.414 nan 8.190 nan 0.000 0.425 151 K N 2.440 122.973 120.400 0.222 0.000 2.397 151 K HA 0.625 4.947 4.320 0.003 0.000 0.253 151 K C -1.108 175.513 176.600 0.034 0.000 0.932 151 K CA -0.650 55.720 56.287 0.138 0.000 0.795 151 K CB 2.477 35.096 32.500 0.199 0.000 1.159 151 K HN 0.416 nan 8.250 nan 0.000 0.424 152 V N 2.783 122.685 119.914 -0.020 0.000 2.461 152 V HA 0.133 4.255 4.120 0.003 0.000 0.275 152 V C 1.407 177.451 176.094 -0.084 0.000 1.047 152 V CA -0.038 62.201 62.300 -0.100 0.000 0.955 152 V CB 1.039 32.778 31.823 -0.140 0.000 0.988 152 V HN 0.957 nan 8.190 nan 0.000 0.471 153 T N 0.542 115.031 114.554 -0.107 0.000 3.001 153 T HA 0.557 4.909 4.350 0.003 0.000 0.251 153 T C 0.696 175.355 174.700 -0.068 0.000 1.040 153 T CA 0.427 62.491 62.100 -0.060 0.000 0.985 153 T CB 0.592 69.440 68.868 -0.033 0.000 1.011 153 T HN 1.295 nan 8.240 nan 0.000 0.509 154 G N -0.260 108.441 108.800 -0.164 0.000 2.356 154 G HA2 0.363 4.325 3.960 0.003 0.000 0.288 154 G HA3 0.363 4.325 3.960 0.003 0.000 0.288 154 G C -2.204 172.528 174.900 -0.280 0.000 1.302 154 G CA -1.142 43.881 45.100 -0.128 0.000 0.887 154 G HN 0.263 nan 8.290 nan 0.000 0.521 155 W N -0.440 120.865 121.300 0.009 0.000 2.719 155 W HA 0.711 5.372 4.660 0.002 0.000 0.352 155 W C 0.449 176.970 176.519 0.003 0.000 1.085 155 W CA -0.022 57.325 57.345 0.004 0.000 1.187 155 W CB 2.482 31.948 29.460 0.010 0.000 1.417 155 W HN 0.963 nan 8.180 nan 0.000 0.557 156 G N 0.841 109.789 108.800 0.246 0.000 2.524 156 G HA2 0.485 4.447 3.960 0.003 0.000 0.310 156 G HA3 0.485 4.447 3.960 0.003 0.000 0.310 156 G C -1.014 173.965 174.900 0.131 0.000 1.279 156 G CA -0.751 44.434 45.100 0.142 0.000 0.974 156 G HN 0.460 nan 8.290 nan 0.000 0.484 157 D N -0.031 120.420 120.400 0.085 0.000 2.356 157 D HA 0.079 4.721 4.640 0.003 0.000 0.258 157 D C 1.493 177.822 176.300 0.047 0.000 1.279 157 D CA -0.543 53.492 54.000 0.058 0.000 1.016 157 D CB 0.947 41.770 40.800 0.038 0.000 1.107 157 D HN 0.392 nan 8.370 nan 0.000 0.544 158 K N -0.862 119.556 120.400 0.030 0.000 2.097 158 K HA -0.100 4.222 4.320 0.003 0.000 0.205 158 K C 1.826 178.438 176.600 0.020 0.000 1.050 158 K CA 0.830 57.131 56.287 0.022 0.000 0.938 158 K CB -0.183 32.324 32.500 0.012 0.000 0.718 158 K HN 0.311 nan 8.250 nan 0.000 0.442 159 V N 1.610 121.535 119.914 0.019 0.000 2.358 159 V HA -0.218 3.905 4.120 0.003 0.000 0.246 159 V C 2.323 178.428 176.094 0.018 0.000 1.047 159 V CA 1.922 64.231 62.300 0.016 0.000 1.035 159 V CB -0.456 31.376 31.823 0.015 0.000 0.658 159 V HN 0.345 nan 8.190 nan 0.000 0.452 160 K N 1.162 121.576 120.400 0.025 0.000 2.103 160 K HA -0.154 4.168 4.320 0.003 0.000 0.207 160 K C 2.000 178.615 176.600 0.024 0.000 1.048 160 K CA 1.870 58.172 56.287 0.026 0.000 0.930 160 K CB -0.628 31.893 32.500 0.036 0.000 0.716 160 K HN 0.411 nan 8.250 nan 0.000 0.444 161 A N 0.605 123.441 122.820 0.027 0.000 1.872 161 A HA -0.119 4.203 4.320 0.003 0.000 0.214 161 A C 1.983 179.576 177.584 0.015 0.000 1.187 161 A CA 1.661 53.712 52.037 0.024 0.000 0.614 161 A CB -0.569 18.448 19.000 0.029 0.000 0.826 161 A HN 0.484 nan 8.150 nan 0.000 0.442 162 E N -0.735 119.472 120.200 0.012 0.000 2.160 162 E HA -0.130 4.222 4.350 0.003 0.000 0.195 162 E C 2.005 178.609 176.600 0.007 0.000 0.991 162 E CA 1.573 57.978 56.400 0.008 0.000 0.810 162 E CB -0.250 29.454 29.700 0.006 0.000 0.742 162 E HN 0.600 nan 8.360 nan 0.000 0.466 163 T N 1.127 115.686 114.554 0.009 0.000 2.737 163 T HA -0.125 4.227 4.350 0.003 0.000 0.265 163 T C 1.732 176.435 174.700 0.006 0.000 1.038 163 T CA 0.615 62.719 62.100 0.007 0.000 1.144 163 T CB -0.191 68.682 68.868 0.009 0.000 0.866 163 T HN 0.001 nan 8.240 nan 0.000 0.434 164 L N 0.834 122.062 121.223 0.008 0.000 2.042 164 L HA -0.012 4.330 4.340 0.003 0.000 0.210 164 L C 2.188 179.062 176.870 0.007 0.000 1.076 164 L CA 1.490 56.334 54.840 0.007 0.000 0.749 164 L CB -0.742 41.323 42.059 0.009 0.000 0.893 164 L HN 0.311 nan 8.230 nan 0.000 0.432 165 I N -1.087 119.488 120.570 0.007 0.000 2.202 165 I HA -0.319 3.853 4.170 0.003 0.000 0.242 165 I C 2.502 178.622 176.117 0.004 0.000 1.091 165 I CA 1.310 62.614 61.300 0.007 0.000 1.368 165 I CB -0.355 37.648 38.000 0.004 0.000 1.058 165 I HN 0.196 nan 8.210 nan 0.000 0.410 166 K N 1.168 121.570 120.400 0.003 0.000 2.063 166 K HA -0.222 4.100 4.320 0.003 0.000 0.208 166 K C 2.004 178.605 176.600 0.001 0.000 1.048 166 K CA 1.639 57.927 56.287 0.002 0.000 0.928 166 K CB -0.016 32.485 32.500 0.002 0.000 0.713 166 K HN 0.285 nan 8.250 nan 0.000 0.442 167 E N -0.803 119.398 120.200 0.002 0.000 2.077 167 E HA -0.158 4.195 4.350 0.003 0.000 0.193 167 E C 2.007 178.607 176.600 -0.000 0.000 0.989 167 E CA 1.122 57.522 56.400 0.000 0.000 0.800 167 E CB -0.211 29.489 29.700 0.000 0.000 0.746 167 E HN 0.557 nan 8.360 nan 0.000 0.452 168 G N 1.150 109.951 108.800 0.002 0.000 2.418 168 G HA2 -0.247 3.716 3.960 0.003 0.000 0.217 168 G HA3 -0.247 3.716 3.960 0.003 0.000 0.217 168 G C 1.588 176.489 174.900 0.001 0.000 1.158 168 G CA 0.651 45.753 45.100 0.002 0.000 0.771 168 G HN 0.123 nan 8.290 nan 0.000 0.545 169 I N 0.854 121.425 120.570 0.002 0.000 2.202 169 I HA -0.114 4.058 4.170 0.003 0.000 0.242 169 I C 2.268 178.384 176.117 -0.002 0.000 1.091 169 I CA 1.166 62.467 61.300 0.001 0.000 1.368 169 I CB -0.183 37.817 38.000 0.000 0.000 1.058 169 I HN 0.025 nan 8.210 nan 0.000 0.410 170 D N 0.505 120.904 120.400 -0.002 0.000 2.144 170 D HA -0.102 4.540 4.640 0.003 0.000 0.199 170 D C 1.515 177.812 176.300 -0.005 0.000 0.984 170 D CA 0.824 54.822 54.000 -0.003 0.000 0.834 170 D CB -0.138 40.661 40.800 -0.003 0.000 0.955 170 D HN 0.193 nan 8.370 nan 0.000 0.465 171 R N 0.000 120.497 120.500 -0.005 0.000 2.786 171 R HA 0.000 4.342 4.340 0.003 0.000 0.208 171 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 171 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 171 R HN 0.000 nan 8.270 nan 0.000 0.535