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 3odi_1_S 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 CGQL 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 V N 4.273 124.205 119.914 0.030 0.000 2.521 2 V HA 0.168 4.287 4.120 -0.002 0.000 0.286 2 V C 0.202 176.322 176.094 0.043 0.000 1.034 2 V CA -0.373 61.948 62.300 0.035 0.000 1.045 2 V CB 0.722 32.562 31.823 0.028 0.000 0.974 2 V HN 0.752 nan 8.190 nan 0.000 0.480 3 N N 6.713 125.447 118.700 0.057 0.000 2.411 3 N HA 0.131 4.870 4.740 -0.002 0.000 0.261 3 N C -2.329 173.203 175.510 0.036 0.000 1.248 3 N CA -0.880 52.207 53.050 0.061 0.000 0.885 3 N CB 0.441 38.987 38.487 0.099 0.000 1.062 3 N HN 0.437 nan 8.380 nan 0.000 0.471 4 P HA 0.152 nan 4.420 nan 0.000 0.272 4 P C -0.494 176.821 177.300 0.026 0.000 1.223 4 P CA -0.032 63.088 63.100 0.034 0.000 0.784 4 P CB 0.622 32.349 31.700 0.045 0.000 0.923 5 T N 0.990 115.572 114.554 0.048 0.000 2.807 5 T HA 0.510 4.859 4.350 -0.002 0.000 0.279 5 T C -0.265 174.504 174.700 0.115 0.000 0.993 5 T CA -0.499 61.637 62.100 0.061 0.000 0.970 5 T CB 0.884 69.782 68.868 0.051 0.000 0.950 5 T HN 0.319 nan 8.240 nan 0.000 0.441 6 V N 1.353 121.358 119.914 0.152 0.000 2.960 6 V HA 0.984 5.103 4.120 -0.002 0.000 0.315 6 V C -1.022 175.198 176.094 0.211 0.000 1.087 6 V CA -1.395 61.002 62.300 0.162 0.000 0.982 6 V CB 1.539 33.439 31.823 0.127 0.000 1.039 6 V HN 0.790 nan 8.190 nan 0.000 0.437 7 F N 1.063 121.092 119.950 0.132 0.000 2.546 7 F HA 0.920 5.446 4.527 -0.002 0.000 0.320 7 F C -1.573 174.443 175.800 0.360 0.000 1.076 7 F CA -1.438 56.626 58.000 0.105 0.000 0.928 7 F CB 1.774 40.816 39.000 0.071 0.000 1.189 7 F HN 0.418 nan 8.300 nan 0.000 0.465 8 F N 1.694 121.825 119.950 0.302 0.000 2.467 8 F HA 0.351 4.877 4.527 -0.002 0.000 0.336 8 F C -0.448 175.545 175.800 0.321 0.000 1.123 8 F CA -1.578 56.586 58.000 0.274 0.000 0.964 8 F CB 1.562 40.790 39.000 0.380 0.000 1.136 8 F HN 0.487 nan 8.300 nan 0.000 0.447 9 D N 4.626 125.328 120.400 0.502 0.000 2.380 9 D HA 0.242 4.881 4.640 -0.002 0.000 0.230 9 D C 0.256 176.694 176.300 0.230 0.000 1.154 9 D CA -0.033 54.161 54.000 0.323 0.000 0.859 9 D CB 1.372 42.340 40.800 0.279 0.000 1.045 9 D HN 0.110 nan 8.370 nan 0.000 0.495 10 I N 1.689 122.377 120.570 0.197 0.000 2.428 10 I HA 0.390 4.559 4.170 -0.002 0.000 0.289 10 I C 0.660 176.829 176.117 0.087 0.000 1.019 10 I CA -0.697 60.692 61.300 0.148 0.000 1.351 10 I CB 0.905 38.980 38.000 0.123 0.000 1.412 10 I HN 0.231 nan 8.210 nan 0.000 0.513 11 A N 6.350 129.206 122.820 0.060 0.000 2.401 11 A HA 0.750 5.069 4.320 -0.002 0.000 0.310 11 A C -0.914 176.647 177.584 -0.039 0.000 1.075 11 A CA -0.513 51.533 52.037 0.016 0.000 0.746 11 A CB 1.668 20.681 19.000 0.020 0.000 1.277 11 A HN 0.393 nan 8.150 nan 0.000 0.425 12 V N 2.468 122.328 119.914 -0.091 0.000 2.350 12 V HA 0.323 4.441 4.120 -0.002 0.000 0.285 12 V C -0.502 175.498 176.094 -0.156 0.000 1.014 12 V CA -0.395 61.776 62.300 -0.215 0.000 0.831 12 V CB 0.899 32.499 31.823 -0.372 0.000 1.000 12 V HN 0.979 nan 8.190 nan 0.000 0.433 13 D N 4.700 125.017 120.400 -0.138 0.000 2.692 13 D HA -0.209 4.429 4.640 -0.002 0.000 0.233 13 D C 1.415 177.686 176.300 -0.049 0.000 1.172 13 D CA 1.856 55.807 54.000 -0.082 0.000 0.636 13 D CB -0.971 39.780 40.800 -0.081 0.000 1.028 13 D HN 1.342 nan 8.370 nan 0.000 0.419 14 G N -0.839 107.939 108.800 -0.037 0.000 2.234 14 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.260 14 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.260 14 G C 0.058 174.952 174.900 -0.010 0.000 0.987 14 G CA 0.322 45.412 45.100 -0.017 0.000 0.625 14 G HN 0.417 nan 8.290 nan 0.000 0.532 15 E N 2.360 122.547 120.200 -0.020 0.000 2.152 15 E HA 0.324 4.673 4.350 -0.002 0.000 0.285 15 E C -2.266 174.334 176.600 0.000 0.000 1.043 15 E CA -1.787 54.609 56.400 -0.008 0.000 0.839 15 E CB 1.310 31.005 29.700 -0.009 0.000 1.069 15 E HN 0.290 nan 8.360 nan 0.000 0.399 16 P HA -0.067 nan 4.420 nan 0.000 0.263 16 P C 0.374 177.693 177.300 0.031 0.000 1.195 16 P CA 0.008 63.124 63.100 0.028 0.000 0.762 16 P CB 0.825 32.543 31.700 0.030 0.000 0.799 17 L N 3.356 124.603 121.223 0.040 0.000 2.286 17 L HA 0.471 4.810 4.340 -0.002 0.000 0.203 17 L C 0.953 177.851 176.870 0.048 0.000 1.068 17 L CA 1.896 56.765 54.840 0.048 0.000 0.811 17 L CB -0.425 41.668 42.059 0.057 0.000 0.989 17 L HN 0.704 nan 8.230 nan 0.000 0.467 18 G N -0.827 108.005 108.800 0.054 0.000 2.341 18 G HA2 0.194 4.152 3.960 -0.002 0.000 0.293 18 G HA3 0.194 4.152 3.960 -0.002 0.000 0.293 18 G C -1.572 173.370 174.900 0.071 0.000 1.298 18 G CA -0.744 44.384 45.100 0.047 0.000 0.868 18 G HN 0.162 nan 8.290 nan 0.000 0.540 19 R N -0.359 120.170 120.500 0.050 0.000 2.393 19 R HA 0.689 5.028 4.340 -0.002 0.000 0.310 19 R C -0.845 175.464 176.300 0.015 0.000 0.968 19 R CA -0.523 55.622 56.100 0.076 0.000 0.867 19 R CB 1.677 32.001 30.300 0.040 0.000 1.124 19 R HN 0.427 nan 8.270 nan 0.000 0.450 20 V N 3.564 123.488 119.914 0.017 0.000 2.459 20 V HA 0.427 4.546 4.120 -0.002 0.000 0.295 20 V C -0.340 175.509 176.094 -0.407 0.000 1.029 20 V CA -0.657 61.504 62.300 -0.232 0.000 0.874 20 V CB 1.577 33.233 31.823 -0.279 0.000 0.985 20 V HN 0.957 nan 8.190 nan 0.000 0.438 21 S N 3.885 119.264 115.700 -0.534 0.000 2.526 21 S HA 0.874 5.343 4.470 -0.002 0.000 0.293 21 S C -1.156 173.039 174.600 -0.674 0.000 1.092 21 S CA -0.634 57.289 58.200 -0.461 0.000 0.980 21 S CB 1.557 64.683 63.200 -0.124 0.000 1.048 21 S HN 0.342 nan 8.310 nan 0.000 0.483 22 F N 0.504 120.352 119.950 -0.169 0.000 2.532 22 F HA 0.526 5.051 4.527 -0.002 0.000 0.321 22 F C 0.428 176.079 175.800 -0.250 0.000 1.089 22 F CA -0.879 56.960 58.000 -0.268 0.000 0.926 22 F CB 1.595 40.347 39.000 -0.412 0.000 1.168 22 F HN 0.699 nan 8.300 nan 0.000 0.459 23 E N 3.420 123.532 120.200 -0.147 0.000 2.289 23 E HA 0.411 4.760 4.350 -0.002 0.000 0.278 23 E C -1.331 174.952 176.600 -0.528 0.000 1.032 23 E CA -0.423 55.823 56.400 -0.256 0.000 0.854 23 E CB 0.820 30.377 29.700 -0.237 0.000 1.046 23 E HN 0.591 nan 8.360 nan 0.000 0.409 24 L N 4.758 125.771 121.223 -0.350 0.000 2.282 24 L HA 0.315 4.653 4.340 -0.002 0.000 0.288 24 L C -0.457 176.273 176.870 -0.234 0.000 1.033 24 L CA -0.885 53.742 54.840 -0.353 0.000 0.807 24 L CB 0.701 42.720 42.059 -0.067 0.000 1.209 24 L HN 0.588 nan 8.230 nan 0.000 0.423 25 F N 2.190 122.142 119.950 0.004 0.000 2.659 25 F HA 0.207 4.733 4.527 -0.002 0.000 0.360 25 F C 1.440 177.260 175.800 0.033 0.000 1.218 25 F CA -0.512 57.492 58.000 0.006 0.000 1.317 25 F CB -0.308 38.680 39.000 -0.019 0.000 1.697 25 F HN 0.604 nan 8.300 nan 0.000 0.637 26 A N 0.784 123.707 122.820 0.171 0.000 2.070 26 A HA -0.180 4.138 4.320 -0.002 0.000 0.220 26 A C 2.054 179.697 177.584 0.098 0.000 1.159 26 A CA 1.569 53.675 52.037 0.115 0.000 0.656 26 A CB -0.490 18.558 19.000 0.080 0.000 0.800 26 A HN 0.563 nan 8.150 nan 0.000 0.453 27 D N -1.368 119.098 120.400 0.111 0.000 2.363 27 D HA -0.050 4.588 4.640 -0.002 0.000 0.226 27 D C 1.156 177.487 176.300 0.051 0.000 1.020 27 D CA 0.634 54.675 54.000 0.069 0.000 0.892 27 D CB 0.087 40.923 40.800 0.059 0.000 0.900 27 D HN 0.282 nan 8.370 nan 0.000 0.531 28 K N -0.125 120.322 120.400 0.078 0.000 2.485 28 K HA 0.133 4.451 4.320 -0.002 0.000 0.200 28 K C 0.676 177.309 176.600 0.055 0.000 1.344 28 K CA 0.625 56.941 56.287 0.049 0.000 0.948 28 K CB 1.485 34.005 32.500 0.034 0.000 1.454 28 K HN 0.144 nan 8.250 nan 0.000 0.502 29 V N 1.039 121.011 119.914 0.097 0.000 2.384 29 V HA 0.290 4.408 4.120 -0.002 0.000 0.257 29 V C -2.199 173.945 176.094 0.083 0.000 0.969 29 V CA -1.433 60.916 62.300 0.082 0.000 0.910 29 V CB 1.215 33.105 31.823 0.112 0.000 1.150 29 V HN -0.116 nan 8.190 nan 0.000 0.481 30 P HA -0.175 nan 4.420 nan 0.000 0.216 30 P C 1.456 178.775 177.300 0.032 0.000 1.150 30 P CA 1.480 64.606 63.100 0.044 0.000 0.837 30 P CB 0.630 32.343 31.700 0.021 0.000 0.786 31 K N -0.543 119.855 120.400 -0.002 0.000 2.062 31 K HA -0.057 4.262 4.320 -0.002 0.000 0.205 31 K C 2.021 178.634 176.600 0.022 0.000 1.051 31 K CA 1.674 57.924 56.287 -0.061 0.000 0.941 31 K CB -0.355 32.016 32.500 -0.216 0.000 0.719 31 K HN 0.012 nan 8.250 nan 0.000 0.440 32 T N 0.763 115.365 114.554 0.080 0.000 2.777 32 T HA -0.087 4.262 4.350 -0.002 0.000 0.266 32 T C 1.870 176.532 174.700 -0.062 0.000 1.040 32 T CA 1.183 63.329 62.100 0.075 0.000 1.141 32 T CB -0.272 68.622 68.868 0.043 0.000 0.868 32 T HN 0.354 nan 8.240 nan 0.000 0.444 33 A N 1.682 124.532 122.820 0.050 0.000 1.883 33 A HA -0.166 4.152 4.320 -0.002 0.000 0.217 33 A C 2.234 179.883 177.584 0.108 0.000 1.186 33 A CA 2.092 54.202 52.037 0.120 0.000 0.624 33 A CB -0.681 18.397 19.000 0.129 0.000 0.822 33 A HN 0.474 nan 8.150 nan 0.000 0.444 34 E N 0.584 120.828 120.200 0.074 0.000 2.077 34 E HA -0.223 4.125 4.350 -0.002 0.000 0.193 34 E C 1.829 178.414 176.600 -0.025 0.000 0.989 34 E CA 1.763 58.190 56.400 0.044 0.000 0.800 34 E CB -0.450 29.292 29.700 0.071 0.000 0.746 34 E HN 0.620 nan 8.360 nan 0.000 0.452 35 N N -0.651 118.020 118.700 -0.048 0.000 2.036 35 N HA -0.209 4.529 4.740 -0.002 0.000 0.195 35 N C 1.676 177.148 175.510 -0.063 0.000 1.037 35 N CA 1.748 54.687 53.050 -0.186 0.000 0.855 35 N CB -0.651 37.743 38.487 -0.154 0.000 1.033 35 N HN 0.282 nan 8.380 nan 0.000 0.423 36 F N 1.284 121.180 119.950 -0.090 0.000 2.134 36 F HA -0.042 4.484 4.527 -0.002 0.000 0.299 36 F C 2.624 178.430 175.800 0.010 0.000 1.097 36 F CA 1.333 59.354 58.000 0.035 0.000 1.264 36 F CB -0.298 38.747 39.000 0.074 0.000 1.001 36 F HN 0.033 nan 8.300 nan 0.000 0.479 37 R N 0.327 120.914 120.500 0.145 0.000 2.083 37 R HA -0.188 4.150 4.340 -0.002 0.000 0.237 37 R C 2.314 178.536 176.300 -0.132 0.000 1.137 37 R CA 1.514 57.631 56.100 0.029 0.000 0.951 37 R CB -0.741 29.588 30.300 0.047 0.000 0.851 37 R HN 0.382 nan 8.270 nan 0.000 0.434 38 A N 0.866 123.576 122.820 -0.184 0.000 1.930 38 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 38 A C 2.222 179.559 177.584 -0.413 0.000 1.175 38 A CA 0.974 52.843 52.037 -0.279 0.000 0.627 38 A CB -0.403 18.416 19.000 -0.301 0.000 0.815 38 A HN 0.331 nan 8.150 nan 0.000 0.443 39 L N -0.432 120.492 121.223 -0.499 0.000 2.201 39 L HA -0.119 4.220 4.340 -0.002 0.000 0.212 39 L C 2.666 179.111 176.870 -0.710 0.000 1.105 39 L CA 1.229 55.597 54.840 -0.786 0.000 0.775 39 L CB -0.244 41.126 42.059 -1.149 0.000 0.913 39 L HN 0.299 nan 8.230 nan 0.000 0.440 40 S N -0.952 114.485 115.700 -0.438 0.000 2.395 40 S HA -0.131 4.338 4.470 -0.002 0.000 0.225 40 S C 2.091 176.558 174.600 -0.222 0.000 1.027 40 S CA 1.593 59.670 58.200 -0.204 0.000 0.965 40 S CB -0.209 62.900 63.200 -0.151 0.000 0.812 40 S HN 0.629 nan 8.310 nan 0.000 0.482 41 T N -1.167 113.249 114.554 -0.230 0.000 2.985 41 T HA 0.249 4.598 4.350 -0.002 0.000 0.266 41 T C 1.658 176.228 174.700 -0.217 0.000 1.076 41 T CA 1.123 63.112 62.100 -0.185 0.000 1.135 41 T CB -0.472 68.309 68.868 -0.143 0.000 0.890 41 T HN 0.574 nan 8.240 nan 0.000 0.480 42 G N 2.255 110.865 108.800 -0.316 0.000 2.148 42 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.254 42 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.254 42 G C 0.644 175.338 174.900 -0.344 0.000 0.981 42 G CA 0.651 45.534 45.100 -0.361 0.000 0.670 42 G HN 0.816 nan 8.290 nan 0.000 0.528 43 E N -0.021 119.992 120.200 -0.312 0.000 2.333 43 E HA -0.089 4.260 4.350 -0.002 0.000 0.198 43 E C 1.688 178.108 176.600 -0.301 0.000 1.007 43 E CA 0.999 57.248 56.400 -0.252 0.000 0.845 43 E CB -0.130 29.452 29.700 -0.197 0.000 0.766 43 E HN 0.400 nan 8.360 nan 0.000 0.507 44 K N -0.018 120.091 120.400 -0.485 0.000 2.404 44 K HA 0.107 4.426 4.320 -0.002 0.000 0.194 44 K C 1.173 177.468 176.600 -0.508 0.000 1.023 44 K CA 0.687 56.642 56.287 -0.554 0.000 1.094 44 K CB 1.012 32.997 32.500 -0.857 0.000 0.841 44 K HN 0.388 nan 8.250 nan 0.000 0.523 45 G N 1.776 110.328 108.800 -0.413 0.000 2.176 45 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.232 45 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.232 45 G C -0.021 174.834 174.900 -0.074 0.000 0.986 45 G CA 0.177 45.174 45.100 -0.171 0.000 0.643 45 G HN 0.343 nan 8.290 nan 0.000 0.522 46 F N -1.826 117.996 119.950 -0.214 0.000 2.645 46 F HA 0.867 5.392 4.527 -0.002 0.000 0.310 46 F C 0.420 175.830 175.800 -0.651 0.000 1.102 46 F CA -0.546 57.259 58.000 -0.326 0.000 0.952 46 F CB 1.234 40.137 39.000 -0.163 0.000 1.326 46 F HN 1.093 nan 8.300 nan 0.000 0.456 47 G N 0.406 108.689 108.800 -0.861 0.000 2.367 47 G HA2 0.139 4.098 3.960 -0.002 0.000 0.272 47 G HA3 0.139 4.098 3.960 -0.002 0.000 0.272 47 G C -1.276 173.086 174.900 -0.896 0.000 1.271 47 G CA -0.556 43.821 45.100 -1.205 0.000 0.893 47 G HN 0.583 nan 8.290 nan 0.000 0.485 48 Y N 0.775 120.806 120.300 -0.448 0.000 2.457 48 Y HA 0.230 4.778 4.550 -0.002 0.000 0.292 48 Y C 1.924 177.700 175.900 -0.208 0.000 1.125 48 Y CA 0.649 58.597 58.100 -0.252 0.000 1.254 48 Y CB -0.048 38.243 38.460 -0.282 0.000 1.012 48 Y HN 0.370 nan 8.280 nan 0.000 0.555 49 K N 0.346 120.705 120.400 -0.069 0.000 2.472 49 K HA 0.197 4.515 4.320 -0.002 0.000 0.280 49 K C 1.220 177.819 176.600 -0.002 0.000 1.028 49 K CA 1.066 57.323 56.287 -0.050 0.000 1.045 49 K CB -0.162 32.301 32.500 -0.061 0.000 0.902 49 K HN 0.497 nan 8.250 nan 0.000 0.478 50 G N 2.288 111.093 108.800 0.008 0.000 2.205 50 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.261 50 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.261 50 G C 0.099 175.030 174.900 0.053 0.000 0.980 50 G CA 0.491 45.607 45.100 0.028 0.000 0.632 50 G HN 0.874 nan 8.290 nan 0.000 0.533 51 S N -0.437 115.313 115.700 0.083 0.000 2.655 51 S HA 0.689 5.157 4.470 -0.002 0.000 0.265 51 S C 0.827 175.466 174.600 0.064 0.000 1.240 51 S CA 0.154 58.443 58.200 0.148 0.000 0.986 51 S CB 1.734 65.073 63.200 0.231 0.000 0.985 51 S HN 1.841 nan 8.310 nan 0.000 0.562 52 C N -0.420 118.931 119.300 0.085 0.000 2.771 52 C HA 0.844 5.302 4.460 -0.002 0.000 0.333 52 C C -0.737 174.244 174.990 -0.016 0.000 1.267 52 C CA -1.294 57.775 59.018 0.085 0.000 1.721 52 C CB -0.223 27.584 27.740 0.111 0.000 2.222 52 C HN 0.724 nan 8.230 nan 0.000 0.485 53 F N 2.316 122.284 119.950 0.031 0.000 2.350 53 F HA 0.348 4.873 4.527 -0.002 0.000 0.365 53 F C 1.958 177.749 175.800 -0.015 0.000 1.122 53 F CA -0.173 57.809 58.000 -0.030 0.000 1.139 53 F CB 0.337 39.329 39.000 -0.013 0.000 1.220 53 F HN 0.804 nan 8.300 nan 0.000 0.499 54 H N 2.029 121.145 119.070 0.078 0.000 2.512 54 H HA 0.184 4.739 4.556 -0.002 0.000 0.279 54 H C 0.363 175.738 175.328 0.077 0.000 0.999 54 H CA 0.234 56.322 56.048 0.067 0.000 1.283 54 H CB 0.450 30.229 29.762 0.028 0.000 1.421 54 H HN 0.454 nan 8.280 nan 0.000 0.554 55 R N 0.938 121.250 120.500 -0.313 0.000 2.507 55 R HA 0.473 4.811 4.340 -0.002 0.000 0.298 55 R C -1.666 174.593 176.300 -0.069 0.000 1.087 55 R CA -0.367 55.645 56.100 -0.147 0.000 0.917 55 R CB 1.018 31.194 30.300 -0.207 0.000 1.173 55 R HN 0.105 nan 8.270 nan 0.000 0.472 56 I N 6.010 126.595 120.570 0.024 0.000 2.418 56 I HA 0.401 4.570 4.170 -0.002 0.000 0.287 56 I C -0.429 175.730 176.117 0.070 0.000 1.008 56 I CA -0.699 60.628 61.300 0.046 0.000 1.104 56 I CB 2.082 40.126 38.000 0.074 0.000 1.264 56 I HN 0.483 nan 8.210 nan 0.000 0.438 57 I N 8.110 128.730 120.570 0.083 0.000 2.420 57 I HA 0.326 4.495 4.170 -0.002 0.000 0.282 57 I C -2.423 173.791 176.117 0.161 0.000 1.019 57 I CA -2.054 59.338 61.300 0.153 0.000 1.130 57 I CB 1.697 39.873 38.000 0.294 0.000 1.262 57 I HN 0.185 nan 8.210 nan 0.000 0.454 58 P HA 0.062 nan 4.420 nan 0.000 0.263 58 P C 0.916 178.294 177.300 0.131 0.000 1.195 58 P CA 0.784 63.941 63.100 0.095 0.000 0.762 58 P CB 0.620 32.352 31.700 0.054 0.000 0.799 59 G N 1.729 110.612 108.800 0.138 0.000 2.176 59 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.253 59 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.253 59 G C 0.255 175.330 174.900 0.292 0.000 0.979 59 G CA 0.183 45.382 45.100 0.165 0.000 0.641 59 G HN 0.509 nan 8.290 nan 0.000 0.530 60 F N 0.482 120.493 119.950 0.102 0.000 2.102 60 F HA 0.745 5.271 4.527 -0.002 0.000 0.245 60 F C 0.417 176.293 175.800 0.127 0.000 1.049 60 F CA 1.577 59.660 58.000 0.138 0.000 1.227 60 F CB 0.258 39.334 39.000 0.127 0.000 1.527 60 F HN 0.582 nan 8.300 nan 0.000 0.624 61 M N -0.231 119.259 119.600 -0.183 0.000 2.853 61 M HA 0.469 4.948 4.480 -0.002 0.000 0.273 61 M C -2.079 174.150 176.300 -0.118 0.000 1.128 61 M CA -1.197 53.951 55.300 -0.253 0.000 0.814 61 M CB 1.460 33.719 32.600 -0.568 0.000 1.667 61 M HN -0.040 nan 8.290 nan 0.000 0.519 62 C N 1.578 120.891 119.300 0.022 0.000 2.322 62 C HA 0.792 5.251 4.460 -0.002 0.000 0.324 62 C C -0.525 174.613 174.990 0.246 0.000 1.284 62 C CA -0.342 58.737 59.018 0.102 0.000 1.606 62 C CB 0.955 28.706 27.740 0.018 0.000 2.251 62 C HN 0.860 nan 8.230 nan 0.000 0.502 63 Q N 2.017 121.886 119.800 0.116 0.000 2.322 63 Q HA 0.656 4.995 4.340 -0.002 0.000 0.265 63 Q C -0.057 175.728 176.000 -0.359 0.000 0.985 63 Q CA -0.047 55.693 55.803 -0.106 0.000 0.849 63 Q CB 1.587 30.165 28.738 -0.267 0.000 1.274 63 Q HN 0.989 nan 8.270 nan 0.000 0.449 64 G N 0.419 108.700 108.800 -0.865 0.000 2.947 64 G HA2 0.600 4.559 3.960 -0.002 0.000 0.293 64 G HA3 0.600 4.559 3.960 -0.002 0.000 0.293 64 G C 0.191 174.464 174.900 -1.046 0.000 1.243 64 G CA -0.191 44.216 45.100 -1.154 0.000 0.802 64 G HN 1.092 nan 8.290 nan 0.000 0.560 65 G N -0.736 107.653 108.800 -0.685 0.000 2.194 65 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.236 65 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.236 65 G C 0.215 175.260 174.900 0.240 0.000 0.987 65 G CA 0.710 45.802 45.100 -0.015 0.000 0.635 65 G HN 0.929 nan 8.290 nan 0.000 0.520 66 D N 1.047 121.466 120.400 0.031 0.000 2.508 66 D HA 0.412 5.051 4.640 -0.002 0.000 0.224 66 D C 1.455 177.658 176.300 -0.162 0.000 1.171 66 D CA -0.804 53.120 54.000 -0.125 0.000 1.006 66 D CB -0.814 39.858 40.800 -0.214 0.000 1.073 66 D HN 0.389 nan 8.370 nan 0.000 0.513 67 F N 0.786 120.701 119.950 -0.058 0.000 2.797 67 F HA 0.162 4.688 4.527 -0.002 0.000 0.302 67 F C 1.654 177.298 175.800 -0.259 0.000 1.130 67 F CA 0.328 58.288 58.000 -0.065 0.000 1.387 67 F CB -0.365 38.681 39.000 0.077 0.000 1.107 67 F HN 0.157 nan 8.300 nan 0.000 0.577 68 T N -3.656 110.527 114.554 -0.620 0.000 2.978 68 T HA 0.298 4.646 4.350 -0.002 0.000 0.248 68 T C 1.682 176.067 174.700 -0.526 0.000 1.018 68 T CA -0.111 61.707 62.100 -0.469 0.000 1.026 68 T CB 0.134 68.743 68.868 -0.431 0.000 1.032 68 T HN 0.181 nan 8.240 nan 0.000 0.485 69 R N -0.077 120.043 120.500 -0.635 0.000 2.513 69 R HA 0.208 4.546 4.340 -0.002 0.000 0.245 69 R C 0.016 176.129 176.300 -0.312 0.000 0.908 69 R CA 0.323 56.187 56.100 -0.395 0.000 1.023 69 R CB -0.065 30.081 30.300 -0.256 0.000 1.338 69 R HN 0.561 nan 8.270 nan 0.000 0.575 70 H N 0.966 119.961 119.070 -0.125 0.000 2.861 70 H HA -0.151 4.403 4.556 -0.002 0.000 0.289 70 H C -0.069 175.153 175.328 -0.178 0.000 1.176 70 H CA 1.348 57.337 56.048 -0.099 0.000 1.146 70 H CB -1.884 27.861 29.762 -0.029 0.000 1.330 70 H HN 0.438 nan 8.280 nan 0.000 0.379 71 N N -1.986 116.520 118.700 -0.322 0.000 1.997 71 N HA 0.214 4.952 4.740 -0.002 0.000 0.225 71 N C 1.308 176.400 175.510 -0.696 0.000 1.383 71 N CA 0.750 53.554 53.050 -0.411 0.000 0.770 71 N CB 0.457 38.856 38.487 -0.147 0.000 1.178 71 N HN 0.398 nan 8.380 nan 0.000 0.515 72 G N -0.035 108.241 108.800 -0.873 0.000 2.176 72 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.232 72 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.232 72 G C 0.847 175.625 174.900 -0.204 0.000 0.986 72 G CA 0.803 45.607 45.100 -0.493 0.000 0.643 72 G HN 0.802 nan 8.290 nan 0.000 0.522 73 T N -1.896 112.532 114.554 -0.209 0.000 3.060 73 T HA 0.567 4.916 4.350 -0.002 0.000 0.249 73 T C 1.368 175.974 174.700 -0.156 0.000 1.079 73 T CA 1.251 63.268 62.100 -0.139 0.000 1.013 73 T CB 0.991 69.790 68.868 -0.114 0.000 0.975 73 T HN 1.377 nan 8.240 nan 0.000 0.518 74 G N -0.261 108.408 108.800 -0.218 0.000 3.217 74 G HA2 0.650 4.609 3.960 -0.002 0.000 0.213 74 G HA3 0.650 4.609 3.960 -0.002 0.000 0.213 74 G C 0.198 174.907 174.900 -0.320 0.000 1.294 74 G CA -0.441 44.497 45.100 -0.269 0.000 0.987 74 G HN 1.066 nan 8.290 nan 0.000 0.584 75 G N -1.106 107.380 108.800 -0.525 0.000 2.730 75 G HA2 0.398 4.356 3.960 -0.002 0.000 0.686 75 G HA3 0.398 4.356 3.960 -0.002 0.000 0.686 75 G C -0.484 174.130 174.900 -0.476 0.000 1.343 75 G CA 0.262 44.903 45.100 -0.765 0.000 0.826 75 G HN 1.465 nan 8.290 nan 0.000 0.582 76 K N -1.558 118.603 120.400 -0.400 0.000 2.556 76 K HA 0.806 5.125 4.320 -0.002 0.000 0.274 76 K C 0.000 176.700 176.600 0.165 0.000 0.966 76 K CA -0.330 55.906 56.287 -0.085 0.000 0.865 76 K CB 1.566 33.958 32.500 -0.181 0.000 1.444 76 K HN 1.594 nan 8.250 nan 0.000 0.433 77 S N 0.474 116.286 115.700 0.185 0.000 2.687 77 S HA 0.275 4.744 4.470 -0.002 0.000 0.283 77 S C 1.372 176.015 174.600 0.073 0.000 1.170 77 S CA -0.774 57.540 58.200 0.190 0.000 1.008 77 S CB 0.346 63.757 63.200 0.352 0.000 1.026 77 S HN 0.828 nan 8.310 nan 0.000 0.541 78 I N -1.522 118.928 120.570 -0.199 0.000 2.916 78 I HA 0.010 4.179 4.170 -0.002 0.000 0.267 78 I C 0.702 176.620 176.117 -0.333 0.000 1.263 78 I CA 0.917 62.053 61.300 -0.273 0.000 1.471 78 I CB -0.551 37.121 38.000 -0.547 0.000 1.089 78 I HN 0.616 nan 8.210 nan 0.000 0.468 79 Y N 2.144 122.428 120.300 -0.027 0.000 2.462 79 Y HA 0.593 5.141 4.550 -0.002 0.000 0.261 79 Y C 1.380 177.297 175.900 0.029 0.000 1.146 79 Y CA -0.144 57.928 58.100 -0.046 0.000 1.283 79 Y CB -0.094 38.265 38.460 -0.168 0.000 1.090 79 Y HN 0.381 nan 8.280 nan 0.000 0.526 80 G N 0.509 109.400 108.800 0.153 0.000 2.315 80 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.296 80 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.296 80 G C 0.439 175.403 174.900 0.107 0.000 1.289 80 G CA -0.222 44.944 45.100 0.111 0.000 0.996 80 G HN 0.203 nan 8.290 nan 0.000 0.487 81 E N 0.087 120.327 120.200 0.067 0.000 2.153 81 E HA -0.020 4.328 4.350 -0.002 0.000 0.194 81 E C 0.934 177.587 176.600 0.088 0.000 0.988 81 E CA 1.553 57.977 56.400 0.040 0.000 0.811 81 E CB -0.176 29.529 29.700 0.009 0.000 0.746 81 E HN 0.782 nan 8.360 nan 0.000 0.466 82 K N -0.374 120.116 120.400 0.150 0.000 2.579 82 K HA 0.431 4.750 4.320 -0.002 0.000 0.284 82 K C -1.336 175.452 176.600 0.312 0.000 0.990 82 K CA -0.936 55.458 56.287 0.178 0.000 0.880 82 K CB 1.467 34.004 32.500 0.060 0.000 1.488 82 K HN 0.086 nan 8.250 nan 0.000 0.425 83 F N -1.383 118.615 119.950 0.080 0.000 2.662 83 F HA 0.476 5.002 4.527 -0.002 0.000 0.312 83 F C -0.633 175.179 175.800 0.021 0.000 1.113 83 F CA -1.111 56.920 58.000 0.052 0.000 0.951 83 F CB 0.929 39.975 39.000 0.078 0.000 1.344 83 F HN 0.598 nan 8.300 nan 0.000 0.462 84 E N 0.379 120.622 120.200 0.071 0.000 2.409 84 E HA 0.083 4.432 4.350 -0.002 0.000 0.257 84 E C -1.035 175.482 176.600 -0.139 0.000 1.150 84 E CA -0.260 56.116 56.400 -0.040 0.000 0.942 84 E CB 0.236 29.944 29.700 0.013 0.000 0.979 84 E HN 0.598 nan 8.360 nan 0.000 0.447 85 D N 1.710 122.023 120.400 -0.144 0.000 2.358 85 D HA -0.014 4.625 4.640 -0.002 0.000 0.258 85 D C 0.779 176.932 176.300 -0.244 0.000 1.223 85 D CA 0.134 53.991 54.000 -0.239 0.000 0.886 85 D CB 0.989 41.647 40.800 -0.237 0.000 1.120 85 D HN 0.598 nan 8.370 nan 0.000 0.482 86 E N 2.428 122.509 120.200 -0.197 0.000 2.028 86 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 86 E C 0.104 176.581 176.600 -0.204 0.000 0.988 86 E CA 1.026 57.352 56.400 -0.123 0.000 0.799 86 E CB 0.321 30.002 29.700 -0.033 0.000 0.755 86 E HN 0.670 nan 8.360 nan 0.000 0.447 87 N N -3.236 115.249 118.700 -0.359 0.000 3.355 87 N HA 0.082 4.820 4.740 -0.002 0.000 0.238 87 N C -1.366 173.805 175.510 -0.565 0.000 1.466 87 N CA -0.642 52.185 53.050 -0.372 0.000 0.882 87 N CB -0.057 38.356 38.487 -0.122 0.000 1.406 87 N HN -0.087 nan 8.380 nan 0.000 0.500 88 F N -0.101 119.874 119.950 0.041 0.000 2.850 88 F HA 0.541 5.067 4.527 -0.002 0.000 0.329 88 F C 1.130 176.946 175.800 0.026 0.000 1.182 88 F CA -0.728 57.300 58.000 0.045 0.000 1.270 88 F CB -0.258 38.776 39.000 0.055 0.000 0.979 88 F HN 0.448 nan 8.300 nan 0.000 0.506 89 I N -0.164 120.470 120.570 0.107 0.000 2.163 89 I HA -0.238 3.930 4.170 -0.002 0.000 0.243 89 I C 0.960 177.100 176.117 0.039 0.000 1.085 89 I CA 1.373 62.708 61.300 0.058 0.000 1.347 89 I CB -0.120 37.887 38.000 0.011 0.000 1.044 89 I HN -0.003 nan 8.210 nan 0.000 0.408 90 L N 1.154 122.392 121.223 0.025 0.000 2.357 90 L HA 0.301 4.639 4.340 -0.002 0.000 0.273 90 L C -0.065 176.793 176.870 -0.020 0.000 1.080 90 L CA -0.546 54.275 54.840 -0.032 0.000 0.803 90 L CB 0.732 42.747 42.059 -0.073 0.000 1.174 90 L HN -0.017 nan 8.230 nan 0.000 0.443 91 K N 0.280 120.646 120.400 -0.056 0.000 2.281 91 K HA 0.375 4.693 4.320 -0.002 0.000 0.242 91 K C -0.828 175.705 176.600 -0.112 0.000 0.971 91 K CA -0.934 55.336 56.287 -0.029 0.000 0.834 91 K CB 1.246 33.764 32.500 0.030 0.000 1.181 91 K HN 0.392 nan 8.250 nan 0.000 0.435 92 H N 0.862 119.939 119.070 0.012 0.000 3.092 92 H HA 0.045 4.600 4.556 -0.002 0.000 0.263 92 H C 0.935 176.253 175.328 -0.018 0.000 1.611 92 H CA 0.138 56.176 56.048 -0.016 0.000 1.457 92 H CB -0.242 29.492 29.762 -0.047 0.000 1.731 92 H HN 0.591 nan 8.280 nan 0.000 0.532 93 T N -0.863 113.721 114.554 0.051 0.000 3.067 93 T HA 0.321 4.669 4.350 -0.002 0.000 0.257 93 T C 1.147 175.875 174.700 0.047 0.000 1.105 93 T CA 0.324 62.447 62.100 0.039 0.000 1.104 93 T CB 0.472 69.345 68.868 0.008 0.000 0.925 93 T HN 0.624 nan 8.240 nan 0.000 0.498 94 G N 0.982 109.815 108.800 0.055 0.000 2.323 94 G HA2 0.455 4.413 3.960 -0.002 0.000 0.291 94 G HA3 0.455 4.413 3.960 -0.002 0.000 0.291 94 G C -3.360 171.576 174.900 0.060 0.000 1.278 94 G CA -1.120 44.015 45.100 0.058 0.000 0.860 94 G HN 0.017 nan 8.290 nan 0.000 0.504 95 P HA 0.393 nan 4.420 nan 0.000 0.269 95 P C 0.989 178.309 177.300 0.034 0.000 1.209 95 P CA 1.926 65.058 63.100 0.054 0.000 0.776 95 P CB 1.056 32.786 31.700 0.049 0.000 0.876 96 G N 1.895 110.713 108.800 0.031 0.000 2.217 96 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.246 96 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.246 96 G C 0.261 175.152 174.900 -0.015 0.000 0.990 96 G CA -0.509 44.599 45.100 0.014 0.000 0.627 96 G HN 0.471 nan 8.290 nan 0.000 0.522 97 I N 1.206 121.757 120.570 -0.031 0.000 2.683 97 I HA 0.241 4.410 4.170 -0.002 0.000 0.286 97 I C 0.456 176.419 176.117 -0.257 0.000 1.175 97 I CA -0.060 61.172 61.300 -0.113 0.000 1.429 97 I CB 0.991 38.948 38.000 -0.073 0.000 1.371 97 I HN 0.197 nan 8.210 nan 0.000 0.569 98 L N 7.192 128.128 121.223 -0.478 0.000 2.305 98 L HA 0.452 4.791 4.340 -0.002 0.000 0.284 98 L C -0.202 176.040 176.870 -1.047 0.000 1.013 98 L CA 0.384 54.731 54.840 -0.822 0.000 0.819 98 L CB 1.422 42.771 42.059 -1.184 0.000 1.227 98 L HN 0.618 nan 8.230 nan 0.000 0.417 99 S N 4.832 120.001 115.700 -0.885 0.000 2.595 99 S HA 0.696 5.165 4.470 -0.002 0.000 0.281 99 S C -0.778 173.815 174.600 -0.012 0.000 1.117 99 S CA -0.820 57.068 58.200 -0.520 0.000 0.873 99 S CB 1.160 63.925 63.200 -0.725 0.000 1.108 99 S HN 0.536 nan 8.310 nan 0.000 0.477 100 M N 3.184 123.057 119.600 0.455 0.000 2.188 100 M HA 0.389 4.868 4.480 -0.002 0.000 0.354 100 M C 0.522 177.245 176.300 0.704 0.000 1.342 100 M CA -0.353 55.262 55.300 0.525 0.000 1.117 100 M CB 0.281 33.072 32.600 0.318 0.000 1.670 100 M HN 0.792 nan 8.290 nan 0.000 0.466 101 A N 4.784 127.988 122.820 0.641 0.000 2.351 101 A HA 0.595 4.913 4.320 -0.002 0.000 0.257 101 A C 0.193 178.011 177.584 0.392 0.000 1.087 101 A CA -0.320 52.040 52.037 0.538 0.000 0.798 101 A CB 0.200 19.405 19.000 0.342 0.000 1.033 101 A HN 0.964 nan 8.150 nan 0.000 0.488 102 N N -1.720 117.190 118.700 0.350 0.000 3.277 102 N HA 0.591 5.330 4.740 -0.002 0.000 0.278 102 N C -0.798 174.794 175.510 0.136 0.000 1.544 102 N CA -0.080 53.078 53.050 0.179 0.000 0.869 102 N CB 1.180 39.725 38.487 0.097 0.000 1.584 102 N HN 0.727 nan 8.380 nan 0.000 0.564 103 A N -0.859 122.002 122.820 0.068 0.000 2.855 103 A HA 0.800 5.119 4.320 -0.002 0.000 0.301 103 A C 0.702 178.303 177.584 0.029 0.000 1.076 103 A CA 0.197 52.265 52.037 0.052 0.000 1.004 103 A CB -1.323 17.697 19.000 0.034 0.000 1.152 103 A HN 1.684 nan 8.150 nan 0.000 0.531 104 G N -0.042 108.767 108.800 0.014 0.000 2.434 104 G HA2 0.084 4.043 3.960 -0.002 0.000 0.671 104 G HA3 0.084 4.043 3.960 -0.002 0.000 0.671 104 G C -3.379 171.516 174.900 -0.010 0.000 1.280 104 G CA -0.820 44.278 45.100 -0.004 0.000 0.975 104 G HN 0.146 nan 8.290 nan 0.000 0.510 105 P HA 0.210 nan 4.420 nan 0.000 0.264 105 P C 0.141 177.447 177.300 0.010 0.000 1.193 105 P CA 0.572 63.689 63.100 0.028 0.000 0.763 105 P CB 0.131 31.853 31.700 0.037 0.000 0.810 106 N N 0.537 119.234 118.700 -0.005 0.000 2.758 106 N HA -0.130 4.609 4.740 -0.002 0.000 0.248 106 N C -0.114 175.357 175.510 -0.065 0.000 1.076 106 N CA 1.519 54.541 53.050 -0.047 0.000 0.696 106 N CB -2.055 36.424 38.487 -0.013 0.000 0.979 106 N HN 0.573 nan 8.380 nan 0.000 0.550 107 T N -4.030 110.475 114.554 -0.082 0.000 3.380 107 T HA 0.149 4.498 4.350 -0.002 0.000 0.289 107 T C 0.206 174.840 174.700 -0.109 0.000 1.012 107 T CA -0.613 61.448 62.100 -0.065 0.000 0.944 107 T CB 0.339 69.195 68.868 -0.019 0.000 1.172 107 T HN 0.054 nan 8.240 nan 0.000 0.502 108 N N 1.609 120.134 118.700 -0.291 0.000 2.468 108 N HA 0.310 5.048 4.740 -0.002 0.000 0.265 108 N C 0.812 176.218 175.510 -0.174 0.000 1.199 108 N CA 0.503 53.314 53.050 -0.398 0.000 0.928 108 N CB 1.610 39.461 38.487 -1.060 0.000 1.059 108 N HN 0.578 nan 8.380 nan 0.000 0.467 109 G N 0.632 109.466 108.800 0.058 0.000 2.694 109 G HA2 0.051 4.010 3.960 -0.002 0.000 0.212 109 G HA3 0.051 4.010 3.960 -0.002 0.000 0.212 109 G C 0.625 175.712 174.900 0.312 0.000 2.030 109 G CA 0.032 45.242 45.100 0.184 0.000 0.731 109 G HN 0.538 nan 8.290 nan 0.000 0.795 110 S N -0.978 114.894 115.700 0.286 0.000 2.687 110 S HA 0.309 4.777 4.470 -0.002 0.000 0.247 110 S C 0.516 175.464 174.600 0.580 0.000 1.050 110 S CA -0.202 58.285 58.200 0.479 0.000 1.063 110 S CB 0.340 63.867 63.200 0.546 0.000 1.039 110 S HN 0.372 nan 8.310 nan 0.000 0.580 111 Q N 1.232 121.242 119.800 0.350 0.000 2.288 111 Q HA 0.585 4.924 4.340 -0.002 0.000 0.254 111 Q C -0.843 175.387 176.000 0.384 0.000 0.932 111 Q CA -0.340 55.612 55.803 0.247 0.000 0.902 111 Q CB 0.791 29.614 28.738 0.143 0.000 1.203 111 Q HN 0.651 nan 8.270 nan 0.000 0.415 112 F N -0.015 120.122 119.950 0.312 0.000 2.664 112 F HA 0.796 5.322 4.527 -0.002 0.000 0.317 112 F C -1.328 174.687 175.800 0.358 0.000 1.108 112 F CA -1.633 56.580 58.000 0.356 0.000 0.957 112 F CB 1.092 40.334 39.000 0.403 0.000 1.365 112 F HN 0.393 nan 8.300 nan 0.000 0.475 113 F N -0.101 120.062 119.950 0.355 0.000 2.588 113 F HA 0.820 5.346 4.527 -0.002 0.000 0.310 113 F C -1.679 174.256 175.800 0.225 0.000 1.082 113 F CA -2.063 56.054 58.000 0.195 0.000 0.929 113 F CB 1.277 40.246 39.000 -0.053 0.000 1.254 113 F HN 0.453 nan 8.300 nan 0.000 0.455 114 I N 2.892 123.670 120.570 0.347 0.000 2.312 114 I HA 0.342 4.511 4.170 -0.002 0.000 0.290 114 I C -0.469 175.743 176.117 0.159 0.000 1.008 114 I CA -0.602 60.812 61.300 0.189 0.000 1.226 114 I CB 1.035 39.212 38.000 0.296 0.000 1.371 114 I HN 0.675 nan 8.210 nan 0.000 0.468 115 C N 3.789 123.155 119.300 0.109 0.000 2.644 115 C HA 0.223 4.682 4.460 -0.002 0.000 0.417 115 C C 1.753 176.800 174.990 0.095 0.000 1.304 115 C CA -0.307 58.788 59.018 0.127 0.000 2.035 115 C CB 0.205 28.031 27.740 0.143 0.000 2.673 115 C HN 0.877 nan 8.230 nan 0.000 0.602 116 T N -1.457 113.160 114.554 0.104 0.000 3.129 116 T HA 0.543 4.892 4.350 -0.002 0.000 0.267 116 T C 0.040 174.812 174.700 0.120 0.000 1.018 116 T CA 0.333 62.490 62.100 0.096 0.000 0.903 116 T CB 0.068 68.987 68.868 0.085 0.000 1.067 116 T HN 1.051 nan 8.240 nan 0.000 0.549 117 A N 0.841 123.751 122.820 0.150 0.000 2.599 117 A HA 0.691 5.009 4.320 -0.002 0.000 0.290 117 A C -1.128 176.541 177.584 0.141 0.000 1.101 117 A CA -1.157 50.977 52.037 0.160 0.000 0.674 117 A CB 1.143 20.281 19.000 0.229 0.000 1.277 117 A HN 0.232 nan 8.150 nan 0.000 0.419 118 K N 0.912 121.387 120.400 0.125 0.000 2.383 118 K HA 0.336 4.654 4.320 -0.002 0.000 0.286 118 K C -0.074 176.536 176.600 0.016 0.000 1.051 118 K CA 0.817 57.156 56.287 0.087 0.000 0.974 118 K CB 0.226 32.782 32.500 0.093 0.000 0.968 118 K HN 0.743 nan 8.250 nan 0.000 0.475 119 T N 0.726 115.176 114.554 -0.172 0.000 3.377 119 T HA 0.124 4.472 4.350 -0.002 0.000 0.270 119 T C 0.776 174.997 174.700 -0.799 0.000 1.586 119 T CA -0.701 60.876 62.100 -0.873 0.000 1.487 119 T CB 0.656 69.069 68.868 -0.757 0.000 0.994 119 T HN 0.774 nan 8.240 nan 0.000 0.689 120 E N 0.931 120.953 120.200 -0.296 0.000 2.160 120 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 120 E C 1.322 177.902 176.600 -0.034 0.000 0.991 120 E CA 1.719 58.091 56.400 -0.046 0.000 0.810 120 E CB -0.154 29.610 29.700 0.107 0.000 0.742 120 E HN 0.977 nan 8.360 nan 0.000 0.466 121 W N -0.022 121.283 121.300 0.009 0.000 2.538 121 W HA -0.026 4.633 4.660 -0.001 0.000 0.254 121 W C 1.136 177.650 176.519 -0.008 0.000 1.249 121 W CA 0.258 57.597 57.345 -0.010 0.000 1.253 121 W CB -0.356 29.081 29.460 -0.039 0.000 1.130 121 W HN -0.028 nan 8.180 nan 0.000 0.618 122 L N 0.828 121.784 121.223 -0.446 0.000 2.529 122 L HA 0.111 4.450 4.340 -0.002 0.000 0.223 122 L C 0.296 177.153 176.870 -0.022 0.000 1.113 122 L CA -0.145 54.522 54.840 -0.288 0.000 0.861 122 L CB -0.755 40.877 42.059 -0.712 0.000 1.012 122 L HN -0.254 nan 8.230 nan 0.000 0.461 123 D N 1.432 121.866 120.400 0.057 0.000 2.531 123 D HA 0.202 4.841 4.640 -0.002 0.000 0.239 123 D C 1.295 177.590 176.300 -0.008 0.000 1.144 123 D CA 1.467 55.583 54.000 0.194 0.000 0.869 123 D CB 0.850 41.735 40.800 0.142 0.000 1.160 123 D HN 0.307 nan 8.370 nan 0.000 0.484 124 G N 2.344 111.048 108.800 -0.160 0.000 2.199 124 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.254 124 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.254 124 G C 1.157 175.333 174.900 -1.206 0.000 0.982 124 G CA 0.637 45.255 45.100 -0.802 0.000 0.632 124 G HN 0.510 nan 8.290 nan 0.000 0.529 125 K N -0.431 119.674 120.400 -0.492 0.000 2.399 125 K HA 0.280 4.598 4.320 -0.002 0.000 0.196 125 K C 0.550 177.050 176.600 -0.166 0.000 1.117 125 K CA 0.261 56.352 56.287 -0.326 0.000 0.965 125 K CB 0.459 32.870 32.500 -0.147 0.000 0.983 125 K HN 0.548 nan 8.250 nan 0.000 0.531 126 H N 0.121 119.421 119.070 0.383 0.000 2.589 126 H HA 0.268 4.822 4.556 -0.002 0.000 0.351 126 H C -0.946 174.758 175.328 0.626 0.000 1.074 126 H CA -0.914 55.469 56.048 0.559 0.000 1.203 126 H CB 1.949 32.078 29.762 0.612 0.000 1.558 126 H HN -0.265 nan 8.280 nan 0.000 0.522 127 V N 4.424 124.659 119.914 0.535 0.000 2.415 127 V HA -0.012 4.106 4.120 -0.002 0.000 0.267 127 V C 0.704 176.970 176.094 0.287 0.000 1.042 127 V CA -0.389 62.090 62.300 0.298 0.000 1.000 127 V CB 0.443 32.309 31.823 0.072 0.000 1.015 127 V HN 0.420 nan 8.190 nan 0.000 0.478 128 V N 7.322 127.312 119.914 0.125 0.000 2.508 128 V HA 0.155 4.274 4.120 -0.002 0.000 0.281 128 V C 0.638 176.817 176.094 0.142 0.000 1.041 128 V CA 0.332 62.606 62.300 -0.043 0.000 1.016 128 V CB 0.355 32.040 31.823 -0.231 0.000 0.984 128 V HN 0.942 nan 8.190 nan 0.000 0.478 129 F N 2.000 121.908 119.950 -0.069 0.000 2.856 129 F HA 0.795 5.320 4.527 -0.002 0.000 0.338 129 F C 0.556 176.223 175.800 -0.222 0.000 1.100 129 F CA -0.017 57.956 58.000 -0.045 0.000 1.150 129 F CB 0.144 39.090 39.000 -0.090 0.000 1.101 129 F HN 0.542 nan 8.300 nan 0.000 0.548 130 G N 0.515 108.819 108.800 -0.825 0.000 2.600 130 G HA2 0.553 4.511 3.960 -0.002 0.000 0.293 130 G HA3 0.553 4.511 3.960 -0.002 0.000 0.293 130 G C -2.229 172.236 174.900 -0.725 0.000 1.408 130 G CA -1.047 43.385 45.100 -1.114 0.000 0.782 130 G HN 0.199 nan 8.290 nan 0.000 0.482 131 K N -0.255 119.768 120.400 -0.629 0.000 2.542 131 K HA 0.517 4.836 4.320 -0.002 0.000 0.259 131 K C -0.698 175.840 176.600 -0.103 0.000 0.932 131 K CA -0.677 55.485 56.287 -0.209 0.000 0.820 131 K CB 2.739 35.258 32.500 0.031 0.000 1.345 131 K HN 0.382 nan 8.250 nan 0.000 0.432 132 V N 4.908 124.806 119.914 -0.026 0.000 2.557 132 V HA -0.071 4.047 4.120 -0.002 0.000 0.301 132 V C 1.131 177.148 176.094 -0.128 0.000 1.026 132 V CA 0.936 63.149 62.300 -0.145 0.000 1.137 132 V CB 0.558 32.298 31.823 -0.138 0.000 0.917 132 V HN 0.851 nan 8.190 nan 0.000 0.484 133 K N 3.191 123.490 120.400 -0.168 0.000 2.412 133 K HA 0.396 4.715 4.320 -0.002 0.000 0.202 133 K C 0.405 176.943 176.600 -0.104 0.000 1.102 133 K CA -0.135 56.091 56.287 -0.101 0.000 1.027 133 K CB 1.180 33.635 32.500 -0.074 0.000 0.931 133 K HN 0.632 nan 8.250 nan 0.000 0.557 134 E N -0.617 119.489 120.200 -0.157 0.000 2.363 134 E HA 0.340 4.689 4.350 -0.002 0.000 0.281 134 E C -0.855 175.647 176.600 -0.163 0.000 0.953 134 E CA -0.172 56.151 56.400 -0.128 0.000 0.778 134 E CB 1.856 31.495 29.700 -0.101 0.000 1.220 134 E HN 0.307 nan 8.360 nan 0.000 0.431 135 G N 3.113 111.847 108.800 -0.110 0.000 2.132 135 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.228 135 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.228 135 G C 0.566 175.412 174.900 -0.090 0.000 1.000 135 G CA 0.462 45.505 45.100 -0.095 0.000 0.693 135 G HN 0.497 nan 8.290 nan 0.000 0.515 136 M N 1.986 121.538 119.600 -0.080 0.000 2.202 136 M HA -0.065 4.414 4.480 -0.002 0.000 0.262 136 M C 2.460 178.744 176.300 -0.027 0.000 1.063 136 M CA 2.457 57.726 55.300 -0.053 0.000 1.097 136 M CB -0.539 32.038 32.600 -0.038 0.000 1.382 136 M HN 0.593 nan 8.290 nan 0.000 0.413 137 N N 0.381 119.066 118.700 -0.024 0.000 2.205 137 N HA -0.192 4.546 4.740 -0.002 0.000 0.186 137 N C 1.469 176.978 175.510 -0.002 0.000 1.015 137 N CA 1.794 54.838 53.050 -0.011 0.000 0.862 137 N CB -0.831 37.651 38.487 -0.009 0.000 0.986 137 N HN 0.373 nan 8.380 nan 0.000 0.429 138 I N 1.028 121.594 120.570 -0.006 0.000 2.315 138 I HA -0.104 4.065 4.170 -0.002 0.000 0.248 138 I C 2.373 178.495 176.117 0.009 0.000 1.117 138 I CA 0.470 61.776 61.300 0.011 0.000 1.404 138 I CB -1.039 36.967 38.000 0.010 0.000 1.071 138 I HN -0.025 nan 8.210 nan 0.000 0.419 139 V N 0.923 120.832 119.914 -0.009 0.000 2.358 139 V HA -0.219 3.899 4.120 -0.002 0.000 0.246 139 V C 2.406 178.500 176.094 -0.001 0.000 1.047 139 V CA 1.488 63.779 62.300 -0.014 0.000 1.035 139 V CB -0.703 31.120 31.823 -0.000 0.000 0.658 139 V HN 0.391 nan 8.190 nan 0.000 0.452 140 E N 0.397 120.599 120.200 0.004 0.000 2.110 140 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 140 E C 2.299 178.899 176.600 -0.001 0.000 0.988 140 E CA 1.324 57.726 56.400 0.003 0.000 0.804 140 E CB -0.318 29.383 29.700 0.000 0.000 0.745 140 E HN 0.614 nan 8.360 nan 0.000 0.458 141 A N 0.707 123.537 122.820 0.016 0.000 1.897 141 A HA -0.149 4.170 4.320 -0.002 0.000 0.215 141 A C 2.114 179.768 177.584 0.117 0.000 1.181 141 A CA 1.088 53.147 52.037 0.037 0.000 0.620 141 A CB -0.363 18.685 19.000 0.081 0.000 0.821 141 A HN 0.126 nan 8.150 nan 0.000 0.443 142 M N -0.897 118.785 119.600 0.136 0.000 2.108 142 M HA -0.198 4.280 4.480 -0.002 0.000 0.261 142 M C 2.155 178.554 176.300 0.166 0.000 1.066 142 M CA 1.951 57.364 55.300 0.189 0.000 1.107 142 M CB -0.340 32.245 32.600 -0.024 0.000 1.356 142 M HN 0.582 nan 8.290 nan 0.000 0.406 143 E N 0.385 120.616 120.200 0.052 0.000 2.160 143 E HA -0.222 4.127 4.350 -0.002 0.000 0.195 143 E C 1.919 178.519 176.600 0.001 0.000 0.991 143 E CA 1.166 57.584 56.400 0.030 0.000 0.810 143 E CB 0.088 29.799 29.700 0.018 0.000 0.742 143 E HN 0.457 nan 8.360 nan 0.000 0.466 144 R N -0.799 119.644 120.500 -0.095 0.000 2.189 144 R HA -0.094 4.244 4.340 -0.002 0.000 0.223 144 R C 1.400 177.527 176.300 -0.289 0.000 1.092 144 R CA 0.860 56.815 56.100 -0.241 0.000 0.989 144 R CB -0.082 29.970 30.300 -0.413 0.000 0.876 144 R HN 0.161 nan 8.270 nan 0.000 0.457 145 F N -0.126 119.830 119.950 0.010 0.000 2.773 145 F HA 0.201 4.726 4.527 -0.002 0.000 0.304 145 F C 1.556 177.371 175.800 0.024 0.000 1.129 145 F CA -0.116 57.894 58.000 0.016 0.000 1.378 145 F CB -0.041 38.968 39.000 0.015 0.000 1.095 145 F HN -0.027 nan 8.300 nan 0.000 0.565 146 G N -0.518 108.363 108.800 0.135 0.000 2.583 146 G HA2 0.584 4.542 3.960 -0.002 0.000 0.280 146 G HA3 0.584 4.542 3.960 -0.002 0.000 0.280 146 G C -0.642 174.305 174.900 0.077 0.000 1.376 146 G CA -0.116 45.048 45.100 0.106 0.000 1.043 146 G HN 0.193 nan 8.290 nan 0.000 0.538 147 S N -2.421 113.323 115.700 0.073 0.000 2.643 147 S HA 0.422 4.890 4.470 -0.002 0.000 0.270 147 S C 0.839 175.477 174.600 0.063 0.000 1.166 147 S CA -0.840 57.396 58.200 0.059 0.000 0.815 147 S CB 1.822 65.056 63.200 0.057 0.000 1.139 147 S HN 0.436 nan 8.310 nan 0.000 0.472 148 R N 1.622 122.151 120.500 0.048 0.000 2.103 148 R HA -0.150 4.189 4.340 -0.002 0.000 0.242 148 R C 1.346 177.678 176.300 0.052 0.000 1.142 148 R CA 2.273 58.399 56.100 0.043 0.000 0.960 148 R CB -1.144 29.169 30.300 0.022 0.000 0.858 148 R HN 0.916 nan 8.270 nan 0.000 0.439 149 N N -1.186 117.544 118.700 0.051 0.000 2.336 149 N HA 0.043 4.782 4.740 -0.002 0.000 0.189 149 N C 1.008 176.560 175.510 0.071 0.000 1.113 149 N CA 0.888 53.971 53.050 0.055 0.000 0.858 149 N CB 0.620 39.133 38.487 0.043 0.000 0.970 149 N HN 0.288 nan 8.380 nan 0.000 0.471 150 G N -0.335 108.512 108.800 0.078 0.000 2.213 150 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.236 150 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.236 150 G C -0.069 174.880 174.900 0.081 0.000 0.991 150 G CA 0.105 45.253 45.100 0.080 0.000 0.629 150 G HN 0.556 nan 8.290 nan 0.000 0.517 151 K N 2.294 122.742 120.400 0.080 0.000 2.451 151 K HA 0.364 4.683 4.320 -0.002 0.000 0.280 151 K C 0.778 177.432 176.600 0.091 0.000 1.020 151 K CA 0.770 57.107 56.287 0.083 0.000 1.008 151 K CB 0.123 32.664 32.500 0.070 0.000 0.917 151 K HN 0.417 nan 8.250 nan 0.000 0.478 152 T N 0.394 115.008 114.554 0.099 0.000 2.882 152 T HA 0.106 4.455 4.350 -0.002 0.000 0.287 152 T C 1.237 176.003 174.700 0.110 0.000 0.992 152 T CA -0.559 61.611 62.100 0.117 0.000 1.076 152 T CB 1.479 70.416 68.868 0.114 0.000 0.961 152 T HN 0.536 nan 8.240 nan 0.000 0.490 153 S N 1.334 117.125 115.700 0.151 0.000 2.461 153 S HA 0.161 4.630 4.470 -0.002 0.000 0.228 153 S C 0.431 175.092 174.600 0.102 0.000 1.005 153 S CA 0.044 58.329 58.200 0.141 0.000 0.942 153 S CB -0.310 63.003 63.200 0.188 0.000 0.776 153 S HN 0.716 nan 8.310 nan 0.000 0.514 154 K N 0.536 120.967 120.400 0.051 0.000 2.482 154 K HA 0.411 4.730 4.320 -0.002 0.000 0.257 154 K C -1.034 175.507 176.600 -0.098 0.000 0.969 154 K CA -0.725 55.505 56.287 -0.095 0.000 0.842 154 K CB 1.360 33.649 32.500 -0.352 0.000 1.359 154 K HN -0.178 nan 8.250 nan 0.000 0.441 155 K N 2.805 123.151 120.400 -0.090 0.000 2.363 155 K HA 0.154 4.473 4.320 -0.002 0.000 0.289 155 K C -0.562 175.997 176.600 -0.069 0.000 1.063 155 K CA -0.057 56.202 56.287 -0.047 0.000 0.967 155 K CB 0.175 32.654 32.500 -0.035 0.000 0.987 155 K HN 0.431 nan 8.250 nan 0.000 0.473 156 I N 3.814 124.381 120.570 -0.005 0.000 2.304 156 I HA 0.163 4.331 4.170 -0.002 0.000 0.291 156 I C 0.503 176.714 176.117 0.157 0.000 1.018 156 I CA -0.237 61.081 61.300 0.031 0.000 1.260 156 I CB 0.974 39.003 38.000 0.047 0.000 1.390 156 I HN 0.334 nan 8.210 nan 0.000 0.475 157 T N 6.869 121.496 114.554 0.121 0.000 2.893 157 T HA 0.578 4.926 4.350 -0.002 0.000 0.291 157 T C 0.348 175.134 174.700 0.144 0.000 1.028 157 T CA -0.431 61.745 62.100 0.128 0.000 0.995 157 T CB 2.009 70.908 68.868 0.051 0.000 1.051 157 T HN 0.268 nan 8.240 nan 0.000 0.470 158 I N 3.122 123.745 120.570 0.089 0.000 2.243 158 I HA 0.214 4.383 4.170 -0.002 0.000 0.297 158 I C 1.589 177.717 176.117 0.019 0.000 1.161 158 I CA -0.397 60.904 61.300 0.002 0.000 1.298 158 I CB 0.451 38.286 38.000 -0.275 0.000 1.475 158 I HN 0.792 nan 8.210 nan 0.000 0.561 159 A N 4.162 127.021 122.820 0.064 0.000 1.902 159 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 159 A C 0.814 178.440 177.584 0.071 0.000 1.181 159 A CA 1.518 53.592 52.037 0.061 0.000 0.623 159 A CB -0.109 18.932 19.000 0.069 0.000 0.818 159 A HN 0.647 nan 8.150 nan 0.000 0.443 160 D N -3.055 117.414 120.400 0.114 0.000 2.661 160 D HA 0.534 5.173 4.640 -0.002 0.000 0.228 160 D C -1.038 175.345 176.300 0.139 0.000 1.210 160 D CA 0.095 54.182 54.000 0.145 0.000 0.826 160 D CB 1.949 42.888 40.800 0.232 0.000 1.542 160 D HN 0.519 nan 8.370 nan 0.000 0.447 161 C N 0.596 119.883 119.300 -0.021 0.000 3.318 161 C HA 1.126 5.585 4.460 -0.002 0.000 0.322 161 C C 0.180 174.793 174.990 -0.629 0.000 1.398 161 C CA -0.047 58.740 59.018 -0.385 0.000 1.339 161 C CB 1.163 28.857 27.740 -0.076 0.000 1.668 161 C HN 0.825 nan 8.230 nan 0.000 0.462 162 G N 0.092 108.222 108.800 -1.117 0.000 2.325 162 G HA2 0.481 4.440 3.960 -0.002 0.000 0.295 162 G HA3 0.481 4.440 3.960 -0.002 0.000 0.295 162 G C -2.369 172.338 174.900 -0.322 0.000 1.274 162 G CA -0.443 44.355 45.100 -0.504 0.000 0.857 162 G HN 1.080 nan 8.290 nan 0.000 0.499 163 Q N -0.184 119.640 119.800 0.040 0.000 2.282 163 Q HA 0.719 5.058 4.340 -0.002 0.000 0.260 163 Q C -0.457 175.697 176.000 0.256 0.000 0.964 163 Q CA -0.616 55.263 55.803 0.127 0.000 0.880 163 Q CB 1.421 30.194 28.738 0.058 0.000 1.286 163 Q HN 0.491 nan 8.270 nan 0.000 0.445 164 L N 0.000 121.370 121.223 0.244 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.942 54.840 0.170 0.000 0.813 164 L CB 0.000 42.149 42.059 0.150 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502