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 1cwl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 V N 2.028 121.961 119.914 0.032 0.000 2.914 2 V HA 0.613 4.735 4.120 0.005 0.000 0.314 2 V C -0.649 175.475 176.094 0.049 0.000 1.084 2 V CA -0.761 61.562 62.300 0.038 0.000 0.963 2 V CB 2.676 34.518 31.823 0.032 0.000 1.025 2 V HN 1.042 nan 8.190 nan 0.000 0.432 3 N N 5.203 123.941 118.700 0.063 0.000 2.513 3 N HA 0.293 5.036 4.740 0.005 0.000 0.268 3 N C -2.564 172.981 175.510 0.058 0.000 1.180 3 N CA -0.898 52.198 53.050 0.076 0.000 0.948 3 N CB 0.836 39.390 38.487 0.112 0.000 1.083 3 N HN 0.507 nan 8.380 nan 0.000 0.455 4 P HA 0.061 nan 4.420 nan 0.000 0.271 4 P C -0.920 176.414 177.300 0.056 0.000 1.218 4 P CA -0.047 63.087 63.100 0.057 0.000 0.780 4 P CB 0.807 32.545 31.700 0.064 0.000 0.901 5 T N 1.566 116.162 114.554 0.070 0.000 2.807 5 T HA 0.487 4.839 4.350 0.005 0.000 0.279 5 T C 0.060 174.842 174.700 0.136 0.000 0.993 5 T CA -0.452 61.697 62.100 0.082 0.000 0.970 5 T CB 1.059 69.964 68.868 0.061 0.000 0.950 5 T HN 0.352 nan 8.240 nan 0.000 0.441 6 V N 0.958 120.981 119.914 0.181 0.000 3.074 6 V HA 0.995 5.117 4.120 0.005 0.000 0.314 6 V C -1.056 175.194 176.094 0.260 0.000 1.117 6 V CA -1.437 60.991 62.300 0.214 0.000 1.014 6 V CB 1.677 33.619 31.823 0.198 0.000 1.057 6 V HN 0.816 nan 8.190 nan 0.000 0.438 7 F N 0.103 120.157 119.950 0.173 0.000 2.603 7 F HA 0.953 5.483 4.527 0.005 0.000 0.317 7 F C -1.802 174.237 175.800 0.398 0.000 1.066 7 F CA -1.478 56.596 58.000 0.123 0.000 0.941 7 F CB 1.875 40.915 39.000 0.066 0.000 1.291 7 F HN 0.433 nan 8.300 nan 0.000 0.472 8 F N 1.104 121.190 119.950 0.228 0.000 2.540 8 F HA 0.413 4.943 4.527 0.005 0.000 0.317 8 F C -0.755 175.232 175.800 0.313 0.000 1.104 8 F CA -1.554 56.565 58.000 0.198 0.000 0.913 8 F CB 1.793 40.999 39.000 0.342 0.000 1.170 8 F HN 0.440 nan 8.300 nan 0.000 0.450 9 D N 3.710 124.391 120.400 0.470 0.000 2.280 9 D HA 0.369 5.012 4.640 0.005 0.000 0.236 9 D C -0.027 176.422 176.300 0.249 0.000 1.082 9 D CA -0.079 54.120 54.000 0.332 0.000 0.834 9 D CB 1.687 42.663 40.800 0.293 0.000 1.100 9 D HN 0.078 nan 8.370 nan 0.000 0.486 10 I N 1.494 122.191 120.570 0.211 0.000 2.428 10 I HA 0.569 4.742 4.170 0.005 0.000 0.296 10 I C 0.477 176.657 176.117 0.106 0.000 0.985 10 I CA -0.912 60.493 61.300 0.174 0.000 1.260 10 I CB 1.064 39.156 38.000 0.153 0.000 1.389 10 I HN 0.270 nan 8.210 nan 0.000 0.484 11 A N 5.793 128.661 122.820 0.079 0.000 2.413 11 A HA 0.808 5.131 4.320 0.005 0.000 0.307 11 A C -1.103 176.469 177.584 -0.020 0.000 1.087 11 A CA -0.523 51.533 52.037 0.032 0.000 0.750 11 A CB 1.830 20.849 19.000 0.032 0.000 1.296 11 A HN 0.385 nan 8.150 nan 0.000 0.423 12 V N 2.228 122.096 119.914 -0.076 0.000 2.376 12 V HA 0.338 4.461 4.120 0.005 0.000 0.287 12 V C -0.692 175.310 176.094 -0.152 0.000 1.015 12 V CA -0.372 61.806 62.300 -0.203 0.000 0.834 12 V CB 1.041 32.655 31.823 -0.349 0.000 1.001 12 V HN 0.988 nan 8.190 nan 0.000 0.428 13 D N 4.686 125.008 120.400 -0.130 0.000 2.692 13 D HA -0.205 4.438 4.640 0.005 0.000 0.233 13 D C 1.415 177.689 176.300 -0.044 0.000 1.172 13 D CA 1.871 55.825 54.000 -0.077 0.000 0.636 13 D CB -0.944 39.808 40.800 -0.080 0.000 1.028 13 D HN 1.350 nan 8.370 nan 0.000 0.419 14 G N -0.920 107.861 108.800 -0.030 0.000 2.234 14 G HA2 -0.351 3.612 3.960 0.005 0.000 0.260 14 G HA3 -0.351 3.612 3.960 0.005 0.000 0.260 14 G C 0.124 175.021 174.900 -0.006 0.000 0.987 14 G CA 0.368 45.461 45.100 -0.011 0.000 0.625 14 G HN 0.403 nan 8.290 nan 0.000 0.532 15 E N 1.806 121.997 120.200 -0.015 0.000 2.223 15 E HA 0.390 4.742 4.350 0.005 0.000 0.282 15 E C -2.299 174.305 176.600 0.007 0.000 1.046 15 E CA -2.056 54.342 56.400 -0.003 0.000 0.857 15 E CB 0.984 30.681 29.700 -0.005 0.000 1.055 15 E HN 0.194 nan 8.360 nan 0.000 0.409 16 P HA -0.055 nan 4.420 nan 0.000 0.263 16 P C 0.357 177.680 177.300 0.037 0.000 1.195 16 P CA -0.006 63.115 63.100 0.035 0.000 0.762 16 P CB 0.555 32.277 31.700 0.037 0.000 0.799 17 L N 3.859 125.110 121.223 0.048 0.000 2.265 17 L HA 0.533 4.875 4.340 0.005 0.000 0.195 17 L C 0.935 177.837 176.870 0.053 0.000 1.083 17 L CA 1.955 56.828 54.840 0.054 0.000 0.798 17 L CB -0.696 41.400 42.059 0.062 0.000 0.989 17 L HN 0.599 nan 8.230 nan 0.000 0.472 18 G N -0.990 107.848 108.800 0.063 0.000 2.317 18 G HA2 0.267 4.229 3.960 0.005 0.000 0.293 18 G HA3 0.267 4.229 3.960 0.005 0.000 0.293 18 G C -1.600 173.349 174.900 0.081 0.000 1.287 18 G CA -0.656 44.476 45.100 0.054 0.000 0.850 18 G HN 0.219 nan 8.290 nan 0.000 0.515 19 R N -0.481 120.054 120.500 0.058 0.000 2.514 19 R HA 0.717 5.060 4.340 0.005 0.000 0.301 19 R C -1.184 175.123 176.300 0.012 0.000 0.962 19 R CA -0.523 55.630 56.100 0.088 0.000 0.882 19 R CB 1.885 32.211 30.300 0.043 0.000 1.143 19 R HN 0.417 nan 8.270 nan 0.000 0.452 20 V N 3.585 123.493 119.914 -0.009 0.000 2.495 20 V HA 0.414 4.537 4.120 0.005 0.000 0.298 20 V C -0.393 175.425 176.094 -0.460 0.000 1.031 20 V CA -0.687 61.455 62.300 -0.264 0.000 0.871 20 V CB 1.660 33.274 31.823 -0.349 0.000 0.988 20 V HN 0.980 nan 8.190 nan 0.000 0.432 21 S N 3.803 119.195 115.700 -0.514 0.000 2.568 21 S HA 0.897 5.370 4.470 0.005 0.000 0.302 21 S C -1.122 173.061 174.600 -0.694 0.000 1.082 21 S CA -0.625 57.303 58.200 -0.453 0.000 1.009 21 S CB 1.734 64.852 63.200 -0.137 0.000 1.069 21 S HN 0.330 nan 8.310 nan 0.000 0.500 22 F N 0.206 120.073 119.950 -0.139 0.000 2.551 22 F HA 0.539 5.069 4.527 0.005 0.000 0.316 22 F C 0.244 175.922 175.800 -0.204 0.000 1.089 22 F CA -0.821 57.037 58.000 -0.236 0.000 0.915 22 F CB 1.809 40.587 39.000 -0.371 0.000 1.186 22 F HN 0.746 nan 8.300 nan 0.000 0.456 23 E N 3.477 123.628 120.200 -0.082 0.000 2.197 23 E HA 0.533 4.885 4.350 0.005 0.000 0.281 23 E C -1.540 174.820 176.600 -0.401 0.000 0.995 23 E CA -0.479 55.831 56.400 -0.149 0.000 0.808 23 E CB 0.994 30.634 29.700 -0.101 0.000 1.093 23 E HN 0.629 nan 8.360 nan 0.000 0.394 24 L N 4.586 125.650 121.223 -0.266 0.000 2.307 24 L HA 0.348 4.691 4.340 0.005 0.000 0.284 24 L C -0.518 176.253 176.870 -0.166 0.000 1.023 24 L CA -0.969 53.686 54.840 -0.307 0.000 0.810 24 L CB 0.854 42.896 42.059 -0.028 0.000 1.231 24 L HN 0.624 nan 8.230 nan 0.000 0.423 25 F N 2.143 122.112 119.950 0.031 0.000 2.659 25 F HA 0.207 4.737 4.527 0.005 0.000 0.360 25 F C 1.397 177.227 175.800 0.050 0.000 1.218 25 F CA -0.590 57.425 58.000 0.025 0.000 1.317 25 F CB -0.375 38.626 39.000 0.001 0.000 1.697 25 F HN 0.583 nan 8.300 nan 0.000 0.637 26 A N 0.732 123.666 122.820 0.189 0.000 2.067 26 A HA -0.172 4.150 4.320 0.005 0.000 0.219 26 A C 2.212 179.861 177.584 0.108 0.000 1.158 26 A CA 1.567 53.681 52.037 0.129 0.000 0.661 26 A CB -0.460 18.596 19.000 0.092 0.000 0.801 26 A HN 0.566 nan 8.150 nan 0.000 0.452 27 D N -0.319 120.151 120.400 0.116 0.000 2.269 27 D HA -0.137 4.506 4.640 0.005 0.000 0.208 27 D C 1.430 177.765 176.300 0.060 0.000 0.963 27 D CA 1.094 55.138 54.000 0.073 0.000 0.864 27 D CB -0.158 40.677 40.800 0.060 0.000 0.936 27 D HN 0.411 nan 8.370 nan 0.000 0.505 28 K N 0.155 120.606 120.400 0.086 0.000 2.329 28 K HA 0.123 4.445 4.320 0.005 0.000 0.198 28 K C 0.753 177.395 176.600 0.070 0.000 1.085 28 K CA 0.452 56.771 56.287 0.054 0.000 0.961 28 K CB 1.774 34.290 32.500 0.027 0.000 0.971 28 K HN 0.149 nan 8.250 nan 0.000 0.502 29 V N 0.348 120.332 119.914 0.117 0.000 2.464 29 V HA 0.210 4.333 4.120 0.005 0.000 0.255 29 V C -2.215 173.939 176.094 0.099 0.000 0.946 29 V CA -1.459 60.903 62.300 0.103 0.000 0.988 29 V CB 1.069 32.981 31.823 0.148 0.000 1.210 29 V HN -0.136 nan 8.190 nan 0.000 0.523 30 P HA -0.207 nan 4.420 nan 0.000 0.215 30 P C 1.482 178.810 177.300 0.047 0.000 1.153 30 P CA 1.641 64.775 63.100 0.055 0.000 0.853 30 P CB 0.636 32.355 31.700 0.032 0.000 0.788 31 K N -0.646 119.765 120.400 0.017 0.000 2.057 31 K HA -0.061 4.261 4.320 0.005 0.000 0.206 31 K C 2.045 178.664 176.600 0.032 0.000 1.050 31 K CA 1.696 57.972 56.287 -0.018 0.000 0.935 31 K CB -0.365 32.037 32.500 -0.164 0.000 0.715 31 K HN 0.023 nan 8.250 nan 0.000 0.439 32 T N 0.528 115.132 114.554 0.084 0.000 2.812 32 T HA -0.046 4.306 4.350 0.005 0.000 0.264 32 T C 1.843 176.494 174.700 -0.081 0.000 1.042 32 T CA 1.088 63.235 62.100 0.078 0.000 1.140 32 T CB -0.204 68.707 68.868 0.072 0.000 0.870 32 T HN 0.352 nan 8.240 nan 0.000 0.445 33 A N 1.663 124.506 122.820 0.037 0.000 1.902 33 A HA -0.131 4.192 4.320 0.005 0.000 0.217 33 A C 2.232 179.874 177.584 0.096 0.000 1.181 33 A CA 1.948 54.053 52.037 0.114 0.000 0.623 33 A CB -0.618 18.466 19.000 0.141 0.000 0.818 33 A HN 0.434 nan 8.150 nan 0.000 0.443 34 E N 0.700 120.935 120.200 0.059 0.000 2.085 34 E HA -0.226 4.127 4.350 0.005 0.000 0.194 34 E C 1.807 178.374 176.600 -0.055 0.000 0.994 34 E CA 1.788 58.200 56.400 0.020 0.000 0.801 34 E CB -0.503 29.223 29.700 0.042 0.000 0.743 34 E HN 0.637 nan 8.360 nan 0.000 0.453 35 N N -0.891 117.758 118.700 -0.085 0.000 2.036 35 N HA -0.199 4.544 4.740 0.005 0.000 0.195 35 N C 1.678 177.148 175.510 -0.067 0.000 1.037 35 N CA 1.706 54.639 53.050 -0.195 0.000 0.855 35 N CB -0.563 37.830 38.487 -0.156 0.000 1.033 35 N HN 0.261 nan 8.380 nan 0.000 0.423 36 F N 1.150 121.038 119.950 -0.103 0.000 2.146 36 F HA 0.031 4.561 4.527 0.005 0.000 0.298 36 F C 2.597 178.410 175.800 0.022 0.000 1.096 36 F CA 1.119 59.134 58.000 0.025 0.000 1.275 36 F CB -0.261 38.761 39.000 0.038 0.000 1.008 36 F HN 0.014 nan 8.300 nan 0.000 0.480 37 R N 0.307 120.895 120.500 0.146 0.000 2.073 37 R HA -0.167 4.176 4.340 0.005 0.000 0.234 37 R C 2.288 178.523 176.300 -0.109 0.000 1.134 37 R CA 1.459 57.587 56.100 0.047 0.000 0.952 37 R CB -0.677 29.658 30.300 0.058 0.000 0.850 37 R HN 0.355 nan 8.270 nan 0.000 0.433 38 A N 0.851 123.567 122.820 -0.173 0.000 1.969 38 A HA -0.062 4.261 4.320 0.005 0.000 0.218 38 A C 2.179 179.526 177.584 -0.395 0.000 1.169 38 A CA 0.890 52.767 52.037 -0.268 0.000 0.635 38 A CB -0.345 18.475 19.000 -0.300 0.000 0.810 38 A HN 0.334 nan 8.150 nan 0.000 0.445 39 L N -0.487 120.448 121.223 -0.480 0.000 2.291 39 L HA -0.091 4.252 4.340 0.005 0.000 0.214 39 L C 2.563 179.022 176.870 -0.685 0.000 1.120 39 L CA 1.087 55.472 54.840 -0.757 0.000 0.799 39 L CB -0.204 41.178 42.059 -1.129 0.000 0.925 39 L HN 0.291 nan 8.230 nan 0.000 0.446 40 S N -0.926 114.538 115.700 -0.394 0.000 2.414 40 S HA -0.113 4.360 4.470 0.005 0.000 0.227 40 S C 2.049 176.532 174.600 -0.195 0.000 1.022 40 S CA 1.542 59.646 58.200 -0.161 0.000 0.958 40 S CB -0.139 63.032 63.200 -0.049 0.000 0.797 40 S HN 0.609 nan 8.310 nan 0.000 0.493 41 T N -1.319 113.110 114.554 -0.208 0.000 3.067 41 T HA 0.299 4.652 4.350 0.005 0.000 0.261 41 T C 1.601 176.169 174.700 -0.219 0.000 1.110 41 T CA 0.929 62.925 62.100 -0.174 0.000 1.113 41 T CB -0.254 68.531 68.868 -0.138 0.000 0.917 41 T HN 0.526 nan 8.240 nan 0.000 0.499 42 G N 2.428 111.035 108.800 -0.322 0.000 2.143 42 G HA2 -0.343 3.620 3.960 0.005 0.000 0.248 42 G HA3 -0.343 3.620 3.960 0.005 0.000 0.248 42 G C 0.641 175.323 174.900 -0.363 0.000 0.991 42 G CA 0.572 45.448 45.100 -0.373 0.000 0.689 42 G HN 0.796 nan 8.290 nan 0.000 0.522 43 E N -0.299 119.703 120.200 -0.330 0.000 2.338 43 E HA -0.051 4.302 4.350 0.005 0.000 0.197 43 E C 1.635 178.033 176.600 -0.337 0.000 1.007 43 E CA 0.870 57.105 56.400 -0.274 0.000 0.849 43 E CB -0.085 29.488 29.700 -0.213 0.000 0.774 43 E HN 0.310 nan 8.360 nan 0.000 0.506 44 K N 0.136 120.212 120.400 -0.541 0.000 2.404 44 K HA 0.107 4.430 4.320 0.005 0.000 0.194 44 K C 1.080 177.320 176.600 -0.600 0.000 1.023 44 K CA 0.653 56.569 56.287 -0.619 0.000 1.094 44 K CB 0.834 32.757 32.500 -0.962 0.000 0.841 44 K HN 0.383 nan 8.250 nan 0.000 0.523 45 G N 1.570 110.079 108.800 -0.485 0.000 2.141 45 G HA2 -0.240 3.723 3.960 0.005 0.000 0.231 45 G HA3 -0.240 3.723 3.960 0.005 0.000 0.231 45 G C -0.069 174.737 174.900 -0.156 0.000 0.984 45 G CA 0.230 45.189 45.100 -0.235 0.000 0.660 45 G HN 0.317 nan 8.290 nan 0.000 0.525 46 F N -2.708 117.071 119.950 -0.284 0.000 2.713 46 F HA 0.833 5.362 4.527 0.004 0.000 0.311 46 F C 0.397 175.757 175.800 -0.732 0.000 1.141 46 F CA -0.636 57.096 58.000 -0.446 0.000 0.939 46 F CB 0.857 39.633 39.000 -0.374 0.000 1.325 46 F HN 1.148 nan 8.300 nan 0.000 0.453 47 G N 0.009 108.264 108.800 -0.907 0.000 2.360 47 G HA2 0.207 4.170 3.960 0.005 0.000 0.276 47 G HA3 0.207 4.170 3.960 0.005 0.000 0.276 47 G C -1.374 173.085 174.900 -0.735 0.000 1.256 47 G CA -0.523 43.954 45.100 -1.039 0.000 0.890 47 G HN 0.604 nan 8.290 nan 0.000 0.486 48 Y N 0.641 120.720 120.300 -0.368 0.000 2.457 48 Y HA 0.274 4.827 4.550 0.004 0.000 0.292 48 Y C 1.921 177.682 175.900 -0.232 0.000 1.125 48 Y CA 0.568 58.520 58.100 -0.245 0.000 1.254 48 Y CB -0.006 38.227 38.460 -0.378 0.000 1.012 48 Y HN 0.334 nan 8.280 nan 0.000 0.555 49 K N 0.430 120.776 120.400 -0.089 0.000 2.472 49 K HA 0.176 4.499 4.320 0.005 0.000 0.280 49 K C 1.131 177.719 176.600 -0.020 0.000 1.028 49 K CA 1.101 57.343 56.287 -0.075 0.000 1.045 49 K CB -0.217 32.233 32.500 -0.084 0.000 0.902 49 K HN 0.533 nan 8.250 nan 0.000 0.478 50 G N 2.268 111.066 108.800 -0.003 0.000 2.176 50 G HA2 -0.305 3.658 3.960 0.005 0.000 0.253 50 G HA3 -0.305 3.658 3.960 0.005 0.000 0.253 50 G C 0.065 175.002 174.900 0.062 0.000 0.979 50 G CA 0.423 45.538 45.100 0.024 0.000 0.641 50 G HN 0.819 nan 8.290 nan 0.000 0.530 51 S N -0.652 115.102 115.700 0.090 0.000 2.713 51 S HA 0.778 5.251 4.470 0.005 0.000 0.277 51 S C 0.704 175.355 174.600 0.085 0.000 1.168 51 S CA 0.034 58.335 58.200 0.168 0.000 0.994 51 S CB 1.903 65.249 63.200 0.244 0.000 1.054 51 S HN 1.824 nan 8.310 nan 0.000 0.555 52 C N -1.159 118.203 119.300 0.104 0.000 2.913 52 C HA 0.833 5.295 4.460 0.005 0.000 0.322 52 C C -0.800 174.190 174.990 -0.001 0.000 1.292 52 C CA -1.305 57.773 59.018 0.099 0.000 1.649 52 C CB -0.252 27.570 27.740 0.136 0.000 2.139 52 C HN 0.719 nan 8.230 nan 0.000 0.475 53 F N 2.494 122.493 119.950 0.082 0.000 2.375 53 F HA 0.323 4.852 4.527 0.004 0.000 0.362 53 F C 1.976 177.791 175.800 0.025 0.000 1.129 53 F CA -0.049 57.968 58.000 0.028 0.000 1.154 53 F CB 0.371 39.393 39.000 0.038 0.000 1.205 53 F HN 0.798 nan 8.300 nan 0.000 0.513 54 H N 2.236 121.359 119.070 0.088 0.000 2.563 54 H HA 0.229 4.787 4.556 0.004 0.000 0.264 54 H C 0.292 175.670 175.328 0.085 0.000 0.957 54 H CA 0.013 56.106 56.048 0.076 0.000 1.173 54 H CB 0.417 30.197 29.762 0.030 0.000 1.420 54 H HN 0.502 nan 8.280 nan 0.000 0.551 55 R N 0.801 121.126 120.500 -0.292 0.000 2.512 55 R HA 0.492 4.835 4.340 0.005 0.000 0.291 55 R C -1.951 174.309 176.300 -0.067 0.000 1.097 55 R CA -0.416 55.587 56.100 -0.161 0.000 0.940 55 R CB 1.363 31.502 30.300 -0.268 0.000 1.198 55 R HN 0.117 nan 8.270 nan 0.000 0.429 56 I N 6.270 126.851 120.570 0.019 0.000 2.499 56 I HA 0.409 4.581 4.170 0.005 0.000 0.288 56 I C -0.562 175.592 176.117 0.063 0.000 1.048 56 I CA -0.791 60.534 61.300 0.040 0.000 1.062 56 I CB 2.282 40.324 38.000 0.070 0.000 1.238 56 I HN 0.515 nan 8.210 nan 0.000 0.426 57 I N 7.785 128.402 120.570 0.078 0.000 2.411 57 I HA 0.334 4.507 4.170 0.005 0.000 0.284 57 I C -2.402 173.804 176.117 0.149 0.000 1.012 57 I CA -2.024 59.363 61.300 0.145 0.000 1.119 57 I CB 1.912 40.079 38.000 0.280 0.000 1.261 57 I HN 0.169 nan 8.210 nan 0.000 0.448 58 P HA 0.030 nan 4.420 nan 0.000 0.264 58 P C 0.936 178.312 177.300 0.128 0.000 1.183 58 P CA 0.782 63.934 63.100 0.088 0.000 0.763 58 P CB 0.604 32.333 31.700 0.048 0.000 0.807 59 G N 1.313 110.190 108.800 0.128 0.000 2.184 59 G HA2 -0.345 3.618 3.960 0.005 0.000 0.264 59 G HA3 -0.345 3.618 3.960 0.005 0.000 0.264 59 G C 0.369 175.438 174.900 0.282 0.000 0.975 59 G CA 0.400 45.596 45.100 0.160 0.000 0.642 59 G HN 0.526 nan 8.290 nan 0.000 0.536 60 F N 0.501 120.508 119.950 0.095 0.000 2.282 60 F HA 0.718 5.247 4.527 0.004 0.000 0.255 60 F C 0.542 176.411 175.800 0.115 0.000 0.959 60 F CA 1.518 59.593 58.000 0.124 0.000 1.170 60 F CB 0.181 39.254 39.000 0.120 0.000 1.376 60 F HN 0.521 nan 8.300 nan 0.000 0.709 61 M N -0.396 119.058 119.600 -0.244 0.000 3.012 61 M HA 0.487 4.970 4.480 0.005 0.000 0.272 61 M C -1.958 174.267 176.300 -0.125 0.000 1.187 61 M CA -1.206 53.940 55.300 -0.258 0.000 0.813 61 M CB 1.645 33.937 32.600 -0.513 0.000 1.626 61 M HN -0.061 nan 8.290 nan 0.000 0.507 62 C N 1.216 120.523 119.300 0.012 0.000 2.345 62 C HA 0.817 5.280 4.460 0.005 0.000 0.323 62 C C -0.690 174.437 174.990 0.228 0.000 1.276 62 C CA -0.357 58.721 59.018 0.100 0.000 1.543 62 C CB 1.154 28.914 27.740 0.034 0.000 2.211 62 C HN 0.851 nan 8.230 nan 0.000 0.493 63 Q N 1.783 121.650 119.800 0.112 0.000 2.333 63 Q HA 0.687 5.030 4.340 0.005 0.000 0.267 63 Q C -0.129 175.664 176.000 -0.345 0.000 1.012 63 Q CA -0.061 55.668 55.803 -0.124 0.000 0.824 63 Q CB 1.845 30.422 28.738 -0.268 0.000 1.290 63 Q HN 1.003 nan 8.270 nan 0.000 0.449 64 G N 0.130 108.440 108.800 -0.816 0.000 2.815 64 G HA2 0.588 4.550 3.960 0.005 0.000 0.305 64 G HA3 0.588 4.550 3.960 0.005 0.000 0.305 64 G C 0.110 174.510 174.900 -0.834 0.000 1.277 64 G CA -0.163 44.389 45.100 -0.913 0.000 0.795 64 G HN 1.104 nan 8.290 nan 0.000 0.528 65 G N -0.741 107.811 108.800 -0.414 0.000 2.176 65 G HA2 -0.190 3.773 3.960 0.005 0.000 0.232 65 G HA3 -0.190 3.773 3.960 0.005 0.000 0.232 65 G C 0.114 175.139 174.900 0.209 0.000 0.986 65 G CA 0.687 45.876 45.100 0.147 0.000 0.643 65 G HN 0.961 nan 8.290 nan 0.000 0.522 66 D N 0.993 121.391 120.400 -0.003 0.000 2.483 66 D HA 0.430 5.073 4.640 0.005 0.000 0.220 66 D C 1.495 177.655 176.300 -0.233 0.000 1.173 66 D CA -0.906 52.976 54.000 -0.197 0.000 0.964 66 D CB -0.714 39.894 40.800 -0.321 0.000 1.046 66 D HN 0.346 nan 8.370 nan 0.000 0.517 67 F N 1.028 120.918 119.950 -0.099 0.000 2.780 67 F HA 0.113 4.643 4.527 0.004 0.000 0.299 67 F C 1.775 177.362 175.800 -0.356 0.000 1.146 67 F CA 0.484 58.405 58.000 -0.131 0.000 1.428 67 F CB -0.644 38.375 39.000 0.033 0.000 1.115 67 F HN 0.177 nan 8.300 nan 0.000 0.583 68 T N -2.167 112.011 114.554 -0.626 0.000 3.004 68 T HA 0.176 4.528 4.350 0.005 0.000 0.243 68 T C 1.816 176.225 174.700 -0.484 0.000 1.020 68 T CA 0.104 61.945 62.100 -0.430 0.000 1.145 68 T CB -0.141 68.490 68.868 -0.395 0.000 0.876 68 T HN 0.204 nan 8.240 nan 0.000 0.449 69 R N 0.251 120.452 120.500 -0.499 0.000 2.282 69 R HA 0.213 4.556 4.340 0.005 0.000 0.195 69 R C 0.200 176.355 176.300 -0.241 0.000 0.909 69 R CA 0.494 56.418 56.100 -0.292 0.000 1.039 69 R CB -0.432 29.741 30.300 -0.212 0.000 1.015 69 R HN 0.680 nan 8.270 nan 0.000 0.513 70 H N 0.701 119.692 119.070 -0.132 0.000 2.921 70 H HA -0.158 4.401 4.556 0.005 0.000 0.281 70 H C 0.196 175.412 175.328 -0.187 0.000 1.165 70 H CA 1.159 57.140 56.048 -0.113 0.000 1.151 70 H CB -1.737 28.004 29.762 -0.035 0.000 1.311 70 H HN 0.472 nan 8.280 nan 0.000 0.361 71 N N -1.904 116.622 118.700 -0.289 0.000 2.081 71 N HA 0.271 5.014 4.740 0.005 0.000 0.230 71 N C 1.348 176.535 175.510 -0.539 0.000 1.351 71 N CA 0.511 53.371 53.050 -0.316 0.000 0.840 71 N CB 0.901 39.321 38.487 -0.112 0.000 1.189 71 N HN 0.445 nan 8.380 nan 0.000 0.503 72 G N 0.049 108.358 108.800 -0.817 0.000 2.232 72 G HA2 -0.334 3.629 3.960 0.005 0.000 0.226 72 G HA3 -0.334 3.629 3.960 0.005 0.000 0.226 72 G C 0.955 175.733 174.900 -0.203 0.000 0.996 72 G CA 0.658 45.491 45.100 -0.445 0.000 0.626 72 G HN 0.742 nan 8.290 nan 0.000 0.509 73 T N -1.196 113.239 114.554 -0.199 0.000 3.086 73 T HA 0.574 4.927 4.350 0.005 0.000 0.250 73 T C 1.331 175.937 174.700 -0.158 0.000 1.074 73 T CA 1.233 63.252 62.100 -0.134 0.000 0.988 73 T CB 0.879 69.686 68.868 -0.102 0.000 0.988 73 T HN 1.431 nan 8.240 nan 0.000 0.530 74 G N -0.260 108.405 108.800 -0.224 0.000 3.252 74 G HA2 0.662 4.625 3.960 0.005 0.000 0.181 74 G HA3 0.662 4.625 3.960 0.005 0.000 0.181 74 G C 0.185 174.889 174.900 -0.327 0.000 1.187 74 G CA -0.426 44.513 45.100 -0.268 0.000 0.886 74 G HN 1.071 nan 8.290 nan 0.000 0.615 75 G N -1.071 107.410 108.800 -0.532 0.000 2.730 75 G HA2 0.420 4.383 3.960 0.005 0.000 0.686 75 G HA3 0.420 4.383 3.960 0.005 0.000 0.686 75 G C -0.538 174.090 174.900 -0.453 0.000 1.343 75 G CA 0.234 44.876 45.100 -0.762 0.000 0.826 75 G HN 1.469 nan 8.290 nan 0.000 0.582 76 K N -1.469 118.729 120.400 -0.337 0.000 2.575 76 K HA 0.795 5.118 4.320 0.005 0.000 0.279 76 K C 0.183 176.888 176.600 0.175 0.000 0.969 76 K CA -0.348 55.906 56.287 -0.055 0.000 0.868 76 K CB 1.355 33.773 32.500 -0.136 0.000 1.457 76 K HN 1.596 nan 8.250 nan 0.000 0.426 77 S N 0.269 116.101 115.700 0.219 0.000 2.661 77 S HA 0.252 4.724 4.470 0.005 0.000 0.265 77 S C 1.337 176.012 174.600 0.125 0.000 1.225 77 S CA -0.607 57.736 58.200 0.239 0.000 0.986 77 S CB 0.095 63.561 63.200 0.443 0.000 1.008 77 S HN 0.807 nan 8.310 nan 0.000 0.565 78 I N -2.177 118.291 120.570 -0.171 0.000 3.564 78 I HA 0.186 4.359 4.170 0.005 0.000 0.294 78 I C 0.342 176.270 176.117 -0.315 0.000 1.289 78 I CA 0.433 61.591 61.300 -0.236 0.000 1.325 78 I CB -0.495 37.184 38.000 -0.535 0.000 1.039 78 I HN 0.542 nan 8.210 nan 0.000 0.474 79 Y N 2.184 122.485 120.300 0.001 0.000 2.467 79 Y HA 0.618 5.171 4.550 0.006 0.000 0.250 79 Y C 1.297 177.219 175.900 0.037 0.000 1.155 79 Y CA -0.140 57.945 58.100 -0.025 0.000 1.249 79 Y CB 0.166 38.555 38.460 -0.118 0.000 1.146 79 Y HN 0.374 nan 8.280 nan 0.000 0.524 80 G N 0.083 108.979 108.800 0.160 0.000 2.298 80 G HA2 -0.182 3.781 3.960 0.005 0.000 0.309 80 G HA3 -0.182 3.781 3.960 0.005 0.000 0.309 80 G C 0.271 175.235 174.900 0.106 0.000 1.279 80 G CA -0.168 45.001 45.100 0.115 0.000 1.042 80 G HN 0.107 nan 8.290 nan 0.000 0.480 81 E N -0.054 120.189 120.200 0.072 0.000 2.072 81 E HA 0.095 4.448 4.350 0.005 0.000 0.190 81 E C 0.701 177.370 176.600 0.115 0.000 0.982 81 E CA 1.169 57.598 56.400 0.049 0.000 0.803 81 E CB -0.045 29.658 29.700 0.005 0.000 0.755 81 E HN 0.401 nan 8.360 nan 0.000 0.453 82 K N -0.605 119.890 120.400 0.159 0.000 2.477 82 K HA 0.356 4.679 4.320 0.005 0.000 0.255 82 K C -1.191 175.579 176.600 0.284 0.000 0.952 82 K CA -0.803 55.586 56.287 0.169 0.000 0.826 82 K CB 1.890 34.422 32.500 0.055 0.000 1.331 82 K HN -0.020 nan 8.250 nan 0.000 0.437 83 F N -1.149 118.847 119.950 0.078 0.000 2.650 83 F HA 0.479 5.008 4.527 0.004 0.000 0.320 83 F C -0.153 175.652 175.800 0.008 0.000 1.091 83 F CA -1.309 56.712 58.000 0.035 0.000 0.962 83 F CB 0.574 39.595 39.000 0.035 0.000 1.363 83 F HN 0.400 nan 8.300 nan 0.000 0.482 84 E N 0.411 120.639 120.200 0.047 0.000 2.422 84 E HA 0.028 4.381 4.350 0.005 0.000 0.260 84 E C -1.085 175.430 176.600 -0.141 0.000 1.108 84 E CA -0.177 56.194 56.400 -0.048 0.000 0.943 84 E CB 0.299 30.004 29.700 0.008 0.000 0.961 84 E HN 0.594 nan 8.360 nan 0.000 0.443 85 D N 2.000 122.312 120.400 -0.146 0.000 2.339 85 D HA -0.003 4.640 4.640 0.005 0.000 0.256 85 D C 0.761 176.907 176.300 -0.257 0.000 1.214 85 D CA 0.100 53.953 54.000 -0.245 0.000 0.877 85 D CB 1.112 41.763 40.800 -0.248 0.000 1.111 85 D HN 0.618 nan 8.370 nan 0.000 0.478 86 E N 2.551 122.629 120.200 -0.202 0.000 2.047 86 E HA -0.193 4.160 4.350 0.005 0.000 0.191 86 E C 0.037 176.513 176.600 -0.207 0.000 0.987 86 E CA 1.004 57.329 56.400 -0.125 0.000 0.799 86 E CB 0.327 30.012 29.700 -0.025 0.000 0.752 86 E HN 0.649 nan 8.360 nan 0.000 0.449 87 N N -3.025 115.460 118.700 -0.359 0.000 3.355 87 N HA 0.103 4.846 4.740 0.005 0.000 0.238 87 N C -1.436 173.754 175.510 -0.534 0.000 1.466 87 N CA -0.661 52.180 53.050 -0.349 0.000 0.882 87 N CB 0.009 38.430 38.487 -0.109 0.000 1.406 87 N HN -0.070 nan 8.380 nan 0.000 0.500 88 F N -0.073 119.907 119.950 0.050 0.000 2.818 88 F HA 0.534 5.063 4.527 0.003 0.000 0.369 88 F C 1.008 176.830 175.800 0.037 0.000 1.327 88 F CA -0.723 57.312 58.000 0.057 0.000 1.211 88 F CB -0.162 38.877 39.000 0.066 0.000 1.036 88 F HN 0.451 nan 8.300 nan 0.000 0.510 89 I N -0.200 120.442 120.570 0.120 0.000 2.226 89 I HA -0.208 3.965 4.170 0.005 0.000 0.245 89 I C 0.869 177.014 176.117 0.047 0.000 1.100 89 I CA 1.301 62.642 61.300 0.068 0.000 1.374 89 I CB -0.076 37.935 38.000 0.019 0.000 1.057 89 I HN 0.016 nan 8.210 nan 0.000 0.413 90 L N 1.097 122.343 121.223 0.037 0.000 2.343 90 L HA 0.347 4.690 4.340 0.005 0.000 0.275 90 L C -0.051 176.813 176.870 -0.010 0.000 1.056 90 L CA -0.637 54.193 54.840 -0.017 0.000 0.804 90 L CB 0.917 42.950 42.059 -0.043 0.000 1.203 90 L HN -0.038 nan 8.230 nan 0.000 0.440 91 K N 0.121 120.496 120.400 -0.042 0.000 2.306 91 K HA 0.407 4.730 4.320 0.005 0.000 0.236 91 K C -0.835 175.695 176.600 -0.117 0.000 1.013 91 K CA -0.925 55.347 56.287 -0.025 0.000 0.857 91 K CB 1.095 33.620 32.500 0.042 0.000 1.214 91 K HN 0.393 nan 8.250 nan 0.000 0.449 92 H N 0.549 119.625 119.070 0.010 0.000 2.882 92 H HA 0.111 4.669 4.556 0.004 0.000 0.258 92 H C 0.755 176.071 175.328 -0.020 0.000 1.579 92 H CA -0.049 55.989 56.048 -0.018 0.000 1.340 92 H CB -0.113 29.621 29.762 -0.047 0.000 1.645 92 H HN 0.586 nan 8.280 nan 0.000 0.541 93 T N -1.275 113.308 114.554 0.048 0.000 3.067 93 T HA 0.339 4.691 4.350 0.005 0.000 0.257 93 T C 1.115 175.841 174.700 0.044 0.000 1.105 93 T CA 0.321 62.446 62.100 0.041 0.000 1.104 93 T CB 0.514 69.391 68.868 0.015 0.000 0.925 93 T HN 0.574 nan 8.240 nan 0.000 0.498 94 G N 0.961 109.788 108.800 0.045 0.000 2.340 94 G HA2 0.500 4.463 3.960 0.005 0.000 0.299 94 G HA3 0.500 4.463 3.960 0.005 0.000 0.299 94 G C -3.335 171.593 174.900 0.046 0.000 1.291 94 G CA -1.178 43.950 45.100 0.048 0.000 0.841 94 G HN -0.038 nan 8.290 nan 0.000 0.500 95 P HA 0.330 nan 4.420 nan 0.000 0.265 95 P C 1.050 178.363 177.300 0.021 0.000 1.187 95 P CA 2.069 65.193 63.100 0.040 0.000 0.766 95 P CB 0.891 32.613 31.700 0.037 0.000 0.820 96 G N 1.926 110.735 108.800 0.015 0.000 2.234 96 G HA2 -0.201 3.761 3.960 0.005 0.000 0.235 96 G HA3 -0.201 3.761 3.960 0.005 0.000 0.235 96 G C 0.230 175.105 174.900 -0.041 0.000 0.997 96 G CA -0.495 44.605 45.100 -0.001 0.000 0.623 96 G HN 0.470 nan 8.290 nan 0.000 0.514 97 I N 1.302 121.834 120.570 -0.064 0.000 2.648 97 I HA 0.330 4.503 4.170 0.005 0.000 0.284 97 I C 0.456 176.390 176.117 -0.304 0.000 1.153 97 I CA -0.337 60.868 61.300 -0.158 0.000 1.426 97 I CB 1.094 39.022 38.000 -0.119 0.000 1.381 97 I HN 0.166 nan 8.210 nan 0.000 0.571 98 L N 6.595 127.501 121.223 -0.528 0.000 2.296 98 L HA 0.467 4.810 4.340 0.005 0.000 0.286 98 L C -0.121 176.149 176.870 -1.001 0.000 1.023 98 L CA 0.407 54.741 54.840 -0.844 0.000 0.812 98 L CB 1.393 42.697 42.059 -1.258 0.000 1.223 98 L HN 0.652 nan 8.230 nan 0.000 0.421 99 S N 4.680 119.878 115.700 -0.837 0.000 2.588 99 S HA 0.705 5.178 4.470 0.005 0.000 0.275 99 S C -0.952 173.666 174.600 0.029 0.000 1.130 99 S CA -0.829 57.086 58.200 -0.474 0.000 0.855 99 S CB 1.156 63.935 63.200 -0.701 0.000 1.116 99 S HN 0.512 nan 8.310 nan 0.000 0.472 100 M N 3.146 123.023 119.600 0.460 0.000 2.146 100 M HA 0.423 4.905 4.480 0.005 0.000 0.357 100 M C 0.501 177.234 176.300 0.723 0.000 1.261 100 M CA -0.390 55.232 55.300 0.537 0.000 1.106 100 M CB 0.286 33.083 32.600 0.328 0.000 1.612 100 M HN 0.788 nan 8.290 nan 0.000 0.470 101 A N 5.357 128.570 122.820 0.654 0.000 2.351 101 A HA 0.604 4.927 4.320 0.005 0.000 0.257 101 A C 0.295 178.096 177.584 0.362 0.000 1.087 101 A CA -0.375 51.985 52.037 0.538 0.000 0.798 101 A CB 0.413 19.607 19.000 0.323 0.000 1.033 101 A HN 1.021 nan 8.150 nan 0.000 0.488 102 N N -1.360 117.518 118.700 0.296 0.000 3.364 102 N HA 0.564 5.306 4.740 0.005 0.000 0.294 102 N C -0.705 174.862 175.510 0.096 0.000 1.562 102 N CA -0.233 52.893 53.050 0.127 0.000 0.862 102 N CB 1.511 40.013 38.487 0.024 0.000 1.691 102 N HN 0.692 nan 8.380 nan 0.000 0.572 103 A N -0.590 122.254 122.820 0.041 0.000 2.705 103 A HA 0.704 5.026 4.320 0.005 0.000 0.294 103 A C 0.572 178.165 177.584 0.016 0.000 1.039 103 A CA 0.263 52.321 52.037 0.035 0.000 1.005 103 A CB -0.681 18.332 19.000 0.021 0.000 1.192 103 A HN 1.380 nan 8.150 nan 0.000 0.513 104 G N -0.242 108.558 108.800 -0.000 0.000 2.343 104 G HA2 0.160 4.123 3.960 0.005 0.000 0.562 104 G HA3 0.160 4.123 3.960 0.005 0.000 0.562 104 G C -3.440 171.450 174.900 -0.015 0.000 1.269 104 G CA -0.807 44.288 45.100 -0.009 0.000 1.011 104 G HN 0.074 nan 8.290 nan 0.000 0.498 105 P HA 0.228 nan 4.420 nan 0.000 0.264 105 P C 0.059 177.363 177.300 0.006 0.000 1.193 105 P CA 0.523 63.640 63.100 0.027 0.000 0.763 105 P CB 0.157 31.880 31.700 0.038 0.000 0.810 106 N N 0.631 119.325 118.700 -0.009 0.000 2.756 106 N HA -0.127 4.616 4.740 0.005 0.000 0.248 106 N C -0.194 175.275 175.510 -0.068 0.000 1.062 106 N CA 1.550 54.570 53.050 -0.050 0.000 0.696 106 N CB -2.026 36.452 38.487 -0.015 0.000 0.946 106 N HN 0.568 nan 8.380 nan 0.000 0.548 107 T N -3.993 110.507 114.554 -0.092 0.000 3.487 107 T HA 0.177 4.529 4.350 0.005 0.000 0.287 107 T C 0.076 174.705 174.700 -0.118 0.000 1.004 107 T CA -0.655 61.401 62.100 -0.074 0.000 0.977 107 T CB 0.323 69.174 68.868 -0.029 0.000 1.180 107 T HN 0.028 nan 8.240 nan 0.000 0.490 108 N N 1.506 120.028 118.700 -0.297 0.000 2.475 108 N HA 0.405 5.147 4.740 0.005 0.000 0.267 108 N C 0.769 176.166 175.510 -0.189 0.000 1.169 108 N CA 0.371 53.175 53.050 -0.408 0.000 0.947 108 N CB 1.720 39.542 38.487 -1.110 0.000 1.061 108 N HN 0.600 nan 8.380 nan 0.000 0.466 109 G N 0.542 109.373 108.800 0.051 0.000 3.069 109 G HA2 0.071 4.034 3.960 0.005 0.000 0.205 109 G HA3 0.071 4.034 3.960 0.005 0.000 0.205 109 G C 0.654 175.743 174.900 0.314 0.000 1.771 109 G CA 0.002 45.212 45.100 0.183 0.000 0.739 109 G HN 0.517 nan 8.290 nan 0.000 0.784 110 S N -0.941 114.926 115.700 0.279 0.000 2.559 110 S HA 0.284 4.757 4.470 0.005 0.000 0.226 110 S C 0.718 175.671 174.600 0.589 0.000 1.030 110 S CA -0.168 58.312 58.200 0.468 0.000 0.956 110 S CB 0.220 63.716 63.200 0.494 0.000 0.900 110 S HN 0.403 nan 8.310 nan 0.000 0.510 111 Q N 1.132 121.141 119.800 0.348 0.000 2.340 111 Q HA 0.564 4.907 4.340 0.005 0.000 0.249 111 Q C -0.831 175.396 176.000 0.377 0.000 0.957 111 Q CA -0.258 55.695 55.803 0.249 0.000 0.882 111 Q CB 0.730 29.547 28.738 0.131 0.000 1.235 111 Q HN 0.635 nan 8.270 nan 0.000 0.439 112 F N -0.368 119.782 119.950 0.333 0.000 2.715 112 F HA 0.777 5.307 4.527 0.004 0.000 0.318 112 F C -1.438 174.590 175.800 0.380 0.000 1.141 112 F CA -1.662 56.563 58.000 0.375 0.000 0.950 112 F CB 1.047 40.292 39.000 0.408 0.000 1.374 112 F HN 0.416 nan 8.300 nan 0.000 0.477 113 F N -0.342 119.746 119.950 0.231 0.000 2.613 113 F HA 0.835 5.365 4.527 0.004 0.000 0.310 113 F C -1.788 174.119 175.800 0.177 0.000 1.085 113 F CA -2.094 55.964 58.000 0.097 0.000 0.945 113 F CB 1.399 40.340 39.000 -0.099 0.000 1.298 113 F HN 0.467 nan 8.300 nan 0.000 0.455 114 I N 2.589 123.315 120.570 0.260 0.000 2.355 114 I HA 0.331 4.503 4.170 0.005 0.000 0.288 114 I C -0.596 175.586 176.117 0.108 0.000 0.999 114 I CA -0.630 60.740 61.300 0.117 0.000 1.163 114 I CB 1.183 39.323 38.000 0.233 0.000 1.316 114 I HN 0.672 nan 8.210 nan 0.000 0.454 115 C N 3.866 123.200 119.300 0.056 0.000 2.637 115 C HA 0.166 4.629 4.460 0.005 0.000 0.418 115 C C 1.816 176.848 174.990 0.070 0.000 1.319 115 C CA -0.181 58.892 59.018 0.092 0.000 1.949 115 C CB 0.034 27.835 27.740 0.102 0.000 2.639 115 C HN 0.875 nan 8.230 nan 0.000 0.594 116 T N -1.027 113.577 114.554 0.083 0.000 3.085 116 T HA 0.530 4.883 4.350 0.005 0.000 0.264 116 T C 0.075 174.837 174.700 0.103 0.000 1.019 116 T CA 0.365 62.512 62.100 0.080 0.000 0.910 116 T CB 0.116 69.028 68.868 0.073 0.000 1.059 116 T HN 1.016 nan 8.240 nan 0.000 0.542 117 A N 0.956 123.854 122.820 0.131 0.000 2.599 117 A HA 0.683 5.006 4.320 0.005 0.000 0.290 117 A C -0.990 176.668 177.584 0.124 0.000 1.101 117 A CA -1.193 50.928 52.037 0.139 0.000 0.674 117 A CB 1.145 20.264 19.000 0.199 0.000 1.277 117 A HN 0.292 nan 8.150 nan 0.000 0.419 118 K N 0.682 121.147 120.400 0.108 0.000 2.416 118 K HA 0.332 4.655 4.320 0.005 0.000 0.283 118 K C -0.152 176.455 176.600 0.012 0.000 1.037 118 K CA 1.011 57.344 56.287 0.077 0.000 0.995 118 K CB 0.187 32.739 32.500 0.087 0.000 0.938 118 K HN 0.772 nan 8.250 nan 0.000 0.475 119 T N 1.708 116.156 114.554 -0.178 0.000 3.466 119 T HA 0.088 4.441 4.350 0.005 0.000 0.297 119 T C 0.671 174.896 174.700 -0.791 0.000 1.640 119 T CA -0.802 60.764 62.100 -0.889 0.000 1.631 119 T CB 0.593 69.042 68.868 -0.700 0.000 0.928 119 T HN 0.738 nan 8.240 nan 0.000 0.688 120 E N 1.440 121.478 120.200 -0.270 0.000 2.333 120 E HA -0.172 4.180 4.350 0.005 0.000 0.198 120 E C 1.259 177.855 176.600 -0.006 0.000 1.007 120 E CA 0.703 57.080 56.400 -0.038 0.000 0.845 120 E CB -0.667 29.096 29.700 0.104 0.000 0.766 120 E HN 0.969 nan 8.360 nan 0.000 0.507 121 W N 0.901 122.202 121.300 0.003 0.000 2.525 121 W HA 0.154 4.816 4.660 0.004 0.000 0.259 121 W C 1.518 178.026 176.519 -0.019 0.000 1.253 121 W CA 0.096 57.430 57.345 -0.018 0.000 1.262 121 W CB -0.577 28.854 29.460 -0.048 0.000 1.122 121 W HN -0.110 nan 8.180 nan 0.000 0.607 122 L N 1.031 121.999 121.223 -0.425 0.000 2.567 122 L HA 0.118 4.461 4.340 0.005 0.000 0.225 122 L C 0.219 177.055 176.870 -0.056 0.000 1.119 122 L CA -0.097 54.567 54.840 -0.293 0.000 0.871 122 L CB -0.755 40.861 42.059 -0.738 0.000 1.036 122 L HN -0.226 nan 8.230 nan 0.000 0.459 123 D N 1.210 121.627 120.400 0.029 0.000 2.458 123 D HA 0.244 4.887 4.640 0.005 0.000 0.243 123 D C 1.293 177.587 176.300 -0.010 0.000 1.146 123 D CA 1.297 55.400 54.000 0.173 0.000 0.877 123 D CB 1.140 42.022 40.800 0.138 0.000 1.176 123 D HN 0.254 nan 8.370 nan 0.000 0.461 124 G N 2.234 110.952 108.800 -0.136 0.000 2.179 124 G HA2 -0.371 3.591 3.960 0.005 0.000 0.260 124 G HA3 -0.371 3.591 3.960 0.005 0.000 0.260 124 G C 1.029 175.228 174.900 -1.169 0.000 0.977 124 G CA 0.548 45.206 45.100 -0.737 0.000 0.641 124 G HN 0.535 nan 8.290 nan 0.000 0.533 125 K N -0.775 119.347 120.400 -0.463 0.000 2.435 125 K HA 0.203 4.526 4.320 0.005 0.000 0.199 125 K C 0.251 176.795 176.600 -0.093 0.000 1.153 125 K CA -0.038 56.083 56.287 -0.277 0.000 0.974 125 K CB 0.636 33.099 32.500 -0.062 0.000 0.997 125 K HN 0.504 nan 8.250 nan 0.000 0.547 126 H N 0.459 119.756 119.070 0.378 0.000 2.667 126 H HA 0.226 4.785 4.556 0.005 0.000 0.353 126 H C -0.971 174.728 175.328 0.619 0.000 1.072 126 H CA -0.745 55.622 56.048 0.532 0.000 1.214 126 H CB 2.297 32.407 29.762 0.580 0.000 1.600 126 H HN -0.239 nan 8.280 nan 0.000 0.527 127 V N 4.486 124.710 119.914 0.517 0.000 2.405 127 V HA 0.003 4.126 4.120 0.005 0.000 0.264 127 V C 0.621 176.898 176.094 0.305 0.000 1.048 127 V CA -0.379 62.108 62.300 0.312 0.000 0.966 127 V CB 0.689 32.566 31.823 0.090 0.000 1.015 127 V HN 0.415 nan 8.190 nan 0.000 0.477 128 V N 7.253 127.256 119.914 0.149 0.000 2.555 128 V HA 0.203 4.326 4.120 0.005 0.000 0.286 128 V C 0.563 176.748 176.094 0.152 0.000 1.044 128 V CA 0.303 62.584 62.300 -0.031 0.000 1.026 128 V CB 0.638 32.337 31.823 -0.208 0.000 0.981 128 V HN 0.944 nan 8.190 nan 0.000 0.480 129 F N 1.839 121.750 119.950 -0.064 0.000 2.915 129 F HA 0.794 5.324 4.527 0.004 0.000 0.347 129 F C 0.432 176.030 175.800 -0.337 0.000 1.104 129 F CA -0.052 57.923 58.000 -0.042 0.000 1.126 129 F CB 0.094 39.045 39.000 -0.082 0.000 1.145 129 F HN 0.568 nan 8.300 nan 0.000 0.541 130 G N 1.020 109.205 108.800 -1.025 0.000 2.550 130 G HA2 0.560 4.523 3.960 0.005 0.000 0.293 130 G HA3 0.560 4.523 3.960 0.005 0.000 0.293 130 G C -2.093 172.257 174.900 -0.918 0.000 1.402 130 G CA -0.808 43.451 45.100 -1.401 0.000 0.784 130 G HN 0.397 nan 8.290 nan 0.000 0.482 131 K N -1.380 118.609 120.400 -0.684 0.000 2.556 131 K HA 0.703 5.026 4.320 0.005 0.000 0.274 131 K C -1.146 175.398 176.600 -0.092 0.000 0.966 131 K CA -0.950 55.189 56.287 -0.247 0.000 0.865 131 K CB 2.044 34.534 32.500 -0.017 0.000 1.444 131 K HN 0.389 nan 8.250 nan 0.000 0.433 132 V N 2.756 122.664 119.914 -0.009 0.000 2.529 132 V HA 0.007 4.130 4.120 0.005 0.000 0.292 132 V C 1.160 177.191 176.094 -0.105 0.000 1.028 132 V CA 0.229 62.478 62.300 -0.084 0.000 1.074 132 V CB 0.816 32.589 31.823 -0.084 0.000 0.958 132 V HN 0.870 nan 8.190 nan 0.000 0.481 133 K N 2.896 123.204 120.400 -0.154 0.000 2.262 133 K HA 0.199 4.521 4.320 0.005 0.000 0.200 133 K C 0.195 176.734 176.600 -0.102 0.000 1.058 133 K CA 0.503 56.732 56.287 -0.097 0.000 0.974 133 K CB 0.528 32.978 32.500 -0.084 0.000 0.910 133 K HN 0.817 nan 8.250 nan 0.000 0.484 134 E N -1.826 118.285 120.200 -0.149 0.000 2.356 134 E HA 0.403 4.756 4.350 0.005 0.000 0.275 134 E C -0.690 175.819 176.600 -0.151 0.000 0.904 134 E CA -0.096 56.233 56.400 -0.117 0.000 0.757 134 E CB 2.137 31.779 29.700 -0.097 0.000 1.232 134 E HN 0.241 nan 8.360 nan 0.000 0.442 135 G N 1.533 110.270 108.800 -0.105 0.000 2.131 135 G HA2 -0.301 3.662 3.960 0.005 0.000 0.223 135 G HA3 -0.301 3.662 3.960 0.005 0.000 0.223 135 G C 0.755 175.603 174.900 -0.087 0.000 0.990 135 G CA 0.336 45.379 45.100 -0.095 0.000 0.671 135 G HN 0.482 nan 8.290 nan 0.000 0.521 136 M N 1.947 121.503 119.600 -0.074 0.000 2.267 136 M HA -0.057 4.426 4.480 0.005 0.000 0.263 136 M C 2.411 178.695 176.300 -0.027 0.000 1.063 136 M CA 2.452 57.724 55.300 -0.047 0.000 1.090 136 M CB -0.452 32.129 32.600 -0.032 0.000 1.392 136 M HN 0.578 nan 8.290 nan 0.000 0.422 137 N N 0.107 118.792 118.700 -0.024 0.000 2.309 137 N HA -0.160 4.583 4.740 0.005 0.000 0.182 137 N C 1.441 176.948 175.510 -0.004 0.000 1.018 137 N CA 1.472 54.515 53.050 -0.012 0.000 0.876 137 N CB -0.717 37.764 38.487 -0.010 0.000 0.972 137 N HN 0.354 nan 8.380 nan 0.000 0.434 138 I N 1.175 121.740 120.570 -0.008 0.000 2.353 138 I HA -0.099 4.074 4.170 0.005 0.000 0.248 138 I C 2.350 178.468 176.117 0.003 0.000 1.119 138 I CA 0.421 61.726 61.300 0.008 0.000 1.417 138 I CB -1.012 36.993 38.000 0.009 0.000 1.078 138 I HN -0.051 nan 8.210 nan 0.000 0.421 139 V N 1.047 120.954 119.914 -0.012 0.000 2.343 139 V HA -0.244 3.879 4.120 0.005 0.000 0.247 139 V C 2.440 178.530 176.094 -0.007 0.000 1.051 139 V CA 1.601 63.891 62.300 -0.016 0.000 1.036 139 V CB -0.703 31.120 31.823 0.000 0.000 0.654 139 V HN 0.416 nan 8.190 nan 0.000 0.451 140 E N 0.397 120.597 120.200 -0.001 0.000 2.085 140 E HA -0.215 4.138 4.350 0.005 0.000 0.194 140 E C 2.340 178.936 176.600 -0.006 0.000 0.994 140 E CA 1.351 57.751 56.400 -0.001 0.000 0.801 140 E CB -0.354 29.344 29.700 -0.003 0.000 0.743 140 E HN 0.608 nan 8.360 nan 0.000 0.453 141 A N 0.996 123.822 122.820 0.010 0.000 1.933 141 A HA -0.196 4.127 4.320 0.005 0.000 0.218 141 A C 2.146 179.784 177.584 0.089 0.000 1.175 141 A CA 1.367 53.422 52.037 0.030 0.000 0.628 141 A CB -0.452 18.593 19.000 0.075 0.000 0.814 141 A HN 0.145 nan 8.150 nan 0.000 0.444 142 M N -1.001 118.659 119.600 0.099 0.000 2.117 142 M HA -0.189 4.294 4.480 0.005 0.000 0.262 142 M C 2.033 178.410 176.300 0.128 0.000 1.065 142 M CA 1.707 57.095 55.300 0.147 0.000 1.114 142 M CB -0.452 32.122 32.600 -0.043 0.000 1.361 142 M HN 0.472 nan 8.290 nan 0.000 0.408 143 E N -0.006 120.213 120.200 0.030 0.000 2.171 143 E HA -0.223 4.130 4.350 0.005 0.000 0.197 143 E C 1.919 178.499 176.600 -0.033 0.000 0.997 143 E CA 1.051 57.458 56.400 0.012 0.000 0.810 143 E CB -0.016 29.686 29.700 0.004 0.000 0.738 143 E HN 0.282 nan 8.360 nan 0.000 0.467 144 R N -0.592 119.820 120.500 -0.145 0.000 2.241 144 R HA -0.090 4.253 4.340 0.005 0.000 0.224 144 R C 1.077 177.118 176.300 -0.432 0.000 1.101 144 R CA 0.800 56.707 56.100 -0.323 0.000 0.995 144 R CB -0.088 29.919 30.300 -0.487 0.000 0.870 144 R HN 0.143 nan 8.270 nan 0.000 0.463 145 F N -1.369 118.586 119.950 0.009 0.000 2.727 145 F HA 0.352 4.882 4.527 0.004 0.000 0.302 145 F C 1.524 177.338 175.800 0.023 0.000 1.097 145 F CA -0.175 57.835 58.000 0.016 0.000 1.330 145 F CB -0.032 38.979 39.000 0.017 0.000 1.084 145 F HN -0.054 nan 8.300 nan 0.000 0.578 146 G N -0.250 108.628 108.800 0.130 0.000 2.537 146 G HA2 0.537 4.499 3.960 0.005 0.000 0.297 146 G HA3 0.537 4.499 3.960 0.005 0.000 0.297 146 G C -0.544 174.400 174.900 0.072 0.000 1.310 146 G CA -0.111 45.051 45.100 0.102 0.000 1.027 146 G HN 0.190 nan 8.290 nan 0.000 0.505 147 S N -2.102 113.640 115.700 0.069 0.000 2.671 147 S HA 0.407 4.880 4.470 0.005 0.000 0.277 147 S C 0.993 175.628 174.600 0.059 0.000 1.165 147 S CA -0.643 57.591 58.200 0.055 0.000 0.822 147 S CB 1.965 65.197 63.200 0.054 0.000 1.150 147 S HN 0.668 nan 8.310 nan 0.000 0.479 148 R N 1.313 121.840 120.500 0.046 0.000 2.091 148 R HA -0.163 4.180 4.340 0.005 0.000 0.238 148 R C 1.231 177.560 176.300 0.049 0.000 1.136 148 R CA 2.370 58.496 56.100 0.044 0.000 0.959 148 R CB -0.820 29.494 30.300 0.022 0.000 0.856 148 R HN 0.856 nan 8.270 nan 0.000 0.437 149 N N -0.813 117.915 118.700 0.045 0.000 2.398 149 N HA 0.029 4.771 4.740 0.005 0.000 0.188 149 N C 1.035 176.582 175.510 0.061 0.000 1.122 149 N CA 1.083 54.161 53.050 0.047 0.000 0.866 149 N CB 0.479 38.989 38.487 0.037 0.000 0.970 149 N HN 0.408 nan 8.380 nan 0.000 0.462 150 G N -0.236 108.606 108.800 0.069 0.000 2.258 150 G HA2 -0.289 3.674 3.960 0.005 0.000 0.233 150 G HA3 -0.289 3.674 3.960 0.005 0.000 0.233 150 G C -0.141 174.800 174.900 0.068 0.000 1.006 150 G CA 0.054 45.194 45.100 0.068 0.000 0.620 150 G HN 0.450 nan 8.290 nan 0.000 0.511 151 K N 2.167 122.609 120.400 0.071 0.000 2.382 151 K HA 0.425 4.748 4.320 0.005 0.000 0.275 151 K C 0.827 177.480 176.600 0.089 0.000 1.009 151 K CA 0.751 57.085 56.287 0.078 0.000 0.970 151 K CB 0.586 33.127 32.500 0.069 0.000 0.934 151 K HN 0.445 nan 8.250 nan 0.000 0.479 152 T N -1.541 113.074 114.554 0.100 0.000 2.909 152 T HA 0.104 4.457 4.350 0.005 0.000 0.286 152 T C 1.170 175.942 174.700 0.119 0.000 1.002 152 T CA -0.818 61.357 62.100 0.125 0.000 1.074 152 T CB 1.520 70.463 68.868 0.126 0.000 0.984 152 T HN 0.522 nan 8.240 nan 0.000 0.495 153 S N 0.577 116.375 115.700 0.164 0.000 2.496 153 S HA 0.204 4.677 4.470 0.005 0.000 0.224 153 S C 0.383 175.049 174.600 0.110 0.000 0.996 153 S CA -0.044 58.246 58.200 0.149 0.000 0.927 153 S CB -0.296 63.023 63.200 0.198 0.000 0.774 153 S HN 0.617 nan 8.310 nan 0.000 0.524 154 K N 0.881 121.312 120.400 0.052 0.000 2.443 154 K HA 0.596 4.919 4.320 0.005 0.000 0.251 154 K C -1.253 175.291 176.600 -0.093 0.000 0.972 154 K CA -0.775 55.448 56.287 -0.107 0.000 0.833 154 K CB 1.447 33.684 32.500 -0.439 0.000 1.317 154 K HN -0.026 nan 8.250 nan 0.000 0.441 155 K N 2.268 122.615 120.400 -0.087 0.000 2.285 155 K HA 0.332 4.655 4.320 0.005 0.000 0.286 155 K C -0.783 175.789 176.600 -0.046 0.000 1.072 155 K CA -0.120 56.149 56.287 -0.031 0.000 0.913 155 K CB 0.274 32.762 32.500 -0.021 0.000 1.067 155 K HN 0.422 nan 8.250 nan 0.000 0.479 156 I N 5.328 125.915 120.570 0.028 0.000 2.330 156 I HA 0.250 4.423 4.170 0.005 0.000 0.289 156 I C 0.115 176.343 176.117 0.185 0.000 1.001 156 I CA -0.399 60.939 61.300 0.064 0.000 1.193 156 I CB 0.609 38.666 38.000 0.095 0.000 1.345 156 I HN 0.786 nan 8.210 nan 0.000 0.461 157 T N 3.766 118.407 114.554 0.145 0.000 2.924 157 T HA 0.694 5.047 4.350 0.005 0.000 0.291 157 T C -0.078 174.721 174.700 0.166 0.000 1.045 157 T CA -0.754 61.436 62.100 0.150 0.000 1.015 157 T CB 2.168 71.077 68.868 0.068 0.000 1.103 157 T HN 0.281 nan 8.240 nan 0.000 0.496 158 I N 2.455 123.084 120.570 0.098 0.000 2.269 158 I HA 0.314 4.487 4.170 0.005 0.000 0.293 158 I C 1.610 177.738 176.117 0.018 0.000 1.106 158 I CA -0.740 60.571 61.300 0.018 0.000 1.248 158 I CB 0.604 38.449 38.000 -0.258 0.000 1.444 158 I HN 0.973 nan 8.210 nan 0.000 0.497 159 A N 4.293 127.153 122.820 0.068 0.000 1.969 159 A HA -0.098 4.225 4.320 0.005 0.000 0.218 159 A C 0.753 178.374 177.584 0.061 0.000 1.169 159 A CA 1.448 53.522 52.037 0.061 0.000 0.635 159 A CB -0.085 18.961 19.000 0.078 0.000 0.810 159 A HN 0.671 nan 8.150 nan 0.000 0.445 160 D N -3.484 116.968 120.400 0.086 0.000 2.622 160 D HA 0.512 5.154 4.640 0.005 0.000 0.255 160 D C -1.303 175.006 176.300 0.015 0.000 1.246 160 D CA 0.281 54.332 54.000 0.086 0.000 0.795 160 D CB 1.742 42.661 40.800 0.198 0.000 1.369 160 D HN 0.572 nan 8.370 nan 0.000 0.425 161 C N 0.027 119.215 119.300 -0.188 0.000 3.292 161 C HA 1.093 5.556 4.460 0.005 0.000 0.338 161 C C -0.000 174.564 174.990 -0.710 0.000 1.323 161 C CA -0.046 58.621 59.018 -0.584 0.000 1.232 161 C CB 1.127 28.760 27.740 -0.178 0.000 1.517 161 C HN 0.890 nan 8.230 nan 0.000 0.470 162 G N 0.179 108.403 108.800 -0.959 0.000 2.321 162 G HA2 0.515 4.478 3.960 0.005 0.000 0.296 162 G HA3 0.515 4.478 3.960 0.005 0.000 0.296 162 G C -2.419 172.420 174.900 -0.101 0.000 1.287 162 G CA -0.423 44.480 45.100 -0.329 0.000 0.846 162 G HN 1.111 nan 8.290 nan 0.000 0.508 163 Q N -0.479 119.386 119.800 0.107 0.000 2.293 163 Q HA 0.639 4.982 4.340 0.005 0.000 0.261 163 Q C 0.278 176.417 176.000 0.231 0.000 0.960 163 Q CA -0.702 55.191 55.803 0.151 0.000 0.882 163 Q CB 1.582 30.366 28.738 0.075 0.000 1.275 163 Q HN 0.445 nan 8.270 nan 0.000 0.445 164 L N 1.904 123.264 121.223 0.228 0.000 2.221 164 L HA 0.353 4.695 4.340 0.005 0.000 0.202 164 L C 0.836 177.758 176.870 0.087 0.000 1.074 164 L CA 0.508 55.440 54.840 0.153 0.000 0.795 164 L CB 0.314 42.447 42.059 0.122 0.000 0.960 164 L HN 0.684 nan 8.230 nan 0.000 0.458 165 E N 0.000 120.248 120.200 0.080 0.000 2.725 165 E HA 0.000 4.353 4.350 0.005 0.000 0.291 165 E CA 0.000 56.432 56.400 0.053 0.000 0.976 165 E CB 0.000 29.725 29.700 0.041 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440