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 3odl_1_C 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 V N 3.278 123.210 119.914 0.029 0.000 2.555 2 V HA 0.266 4.386 4.120 0.000 0.000 0.286 2 V C 0.578 176.698 176.094 0.043 0.000 1.044 2 V CA -0.430 61.891 62.300 0.035 0.000 1.026 2 V CB 0.575 32.415 31.823 0.028 0.000 0.981 2 V HN 0.824 nan 8.190 nan 0.000 0.480 3 N N 6.615 125.349 118.700 0.057 0.000 2.411 3 N HA 0.115 4.855 4.740 0.000 0.000 0.261 3 N C -2.173 173.362 175.510 0.042 0.000 1.248 3 N CA -0.891 52.197 53.050 0.064 0.000 0.885 3 N CB 0.508 39.053 38.487 0.098 0.000 1.062 3 N HN 0.473 nan 8.380 nan 0.000 0.471 4 P HA 0.127 nan 4.420 nan 0.000 0.272 4 P C -0.594 176.727 177.300 0.036 0.000 1.230 4 P CA -0.143 62.981 63.100 0.040 0.000 0.788 4 P CB 0.712 32.440 31.700 0.047 0.000 0.949 5 T N 0.887 115.473 114.554 0.053 0.000 2.824 5 T HA 0.480 4.830 4.350 0.000 0.000 0.282 5 T C -0.060 174.710 174.700 0.116 0.000 0.993 5 T CA -0.460 61.680 62.100 0.066 0.000 0.967 5 T CB 1.070 69.970 68.868 0.054 0.000 0.960 5 T HN 0.336 nan 8.240 nan 0.000 0.441 6 V N 0.936 120.941 119.914 0.152 0.000 2.960 6 V HA 0.971 5.091 4.120 0.000 0.000 0.315 6 V C -0.930 175.294 176.094 0.215 0.000 1.087 6 V CA -1.449 60.951 62.300 0.166 0.000 0.982 6 V CB 1.508 33.417 31.823 0.144 0.000 1.039 6 V HN 0.819 nan 8.190 nan 0.000 0.437 7 F N 0.478 120.503 119.950 0.125 0.000 2.563 7 F HA 0.914 5.441 4.527 -0.000 0.000 0.316 7 F C -1.631 174.383 175.800 0.357 0.000 1.076 7 F CA -1.407 56.658 58.000 0.109 0.000 0.921 7 F CB 1.785 40.830 39.000 0.075 0.000 1.209 7 F HN 0.389 nan 8.300 nan 0.000 0.462 8 F N 1.930 122.066 119.950 0.310 0.000 2.467 8 F HA 0.366 4.893 4.527 -0.000 0.000 0.336 8 F C -0.398 175.601 175.800 0.333 0.000 1.123 8 F CA -1.518 56.651 58.000 0.281 0.000 0.964 8 F CB 1.568 40.809 39.000 0.401 0.000 1.136 8 F HN 0.488 nan 8.300 nan 0.000 0.447 9 D N 4.599 125.300 120.400 0.503 0.000 2.359 9 D HA 0.260 4.900 4.640 0.000 0.000 0.230 9 D C 0.137 176.578 176.300 0.234 0.000 1.118 9 D CA -0.043 54.156 54.000 0.332 0.000 0.844 9 D CB 1.461 42.439 40.800 0.297 0.000 1.059 9 D HN 0.098 nan 8.370 nan 0.000 0.493 10 I N 1.711 122.401 120.570 0.201 0.000 2.396 10 I HA 0.427 4.597 4.170 0.000 0.000 0.292 10 I C 0.587 176.760 176.117 0.094 0.000 0.999 10 I CA -0.819 60.574 61.300 0.155 0.000 1.310 10 I CB 0.926 39.007 38.000 0.135 0.000 1.404 10 I HN 0.224 nan 8.210 nan 0.000 0.496 11 A N 6.433 129.295 122.820 0.069 0.000 2.365 11 A HA 0.742 5.062 4.320 0.000 0.000 0.318 11 A C -0.835 176.733 177.584 -0.027 0.000 1.091 11 A CA -0.523 51.529 52.037 0.025 0.000 0.763 11 A CB 1.590 20.605 19.000 0.026 0.000 1.248 11 A HN 0.399 nan 8.150 nan 0.000 0.442 12 V N 2.675 122.540 119.914 -0.082 0.000 2.328 12 V HA 0.325 4.445 4.120 0.000 0.000 0.278 12 V C -0.353 175.646 176.094 -0.158 0.000 1.021 12 V CA -0.277 61.897 62.300 -0.209 0.000 0.838 12 V CB 0.701 32.303 31.823 -0.369 0.000 0.999 12 V HN 0.989 nan 8.190 nan 0.000 0.447 13 D N 4.579 124.896 120.400 -0.138 0.000 2.751 13 D HA -0.205 4.435 4.640 0.000 0.000 0.233 13 D C 1.389 177.660 176.300 -0.048 0.000 1.149 13 D CA 1.852 55.801 54.000 -0.084 0.000 0.682 13 D CB -1.050 39.697 40.800 -0.088 0.000 1.068 13 D HN 1.346 nan 8.370 nan 0.000 0.429 14 G N -1.079 107.700 108.800 -0.035 0.000 2.199 14 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 14 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 14 G C 0.018 174.913 174.900 -0.008 0.000 0.982 14 G CA 0.331 45.422 45.100 -0.014 0.000 0.632 14 G HN 0.374 nan 8.290 nan 0.000 0.529 15 E N 1.587 121.775 120.200 -0.019 0.000 2.200 15 E HA 0.417 4.767 4.350 0.000 0.000 0.283 15 E C -2.404 174.198 176.600 0.003 0.000 1.015 15 E CA -2.074 54.322 56.400 -0.007 0.000 0.819 15 E CB 1.241 30.934 29.700 -0.012 0.000 1.081 15 E HN 0.173 nan 8.360 nan 0.000 0.397 16 P HA -0.017 nan 4.420 nan 0.000 0.267 16 P C 0.236 177.557 177.300 0.035 0.000 1.205 16 P CA 0.008 63.127 63.100 0.032 0.000 0.765 16 P CB 0.634 32.354 31.700 0.032 0.000 0.828 17 L N 3.002 124.254 121.223 0.047 0.000 2.515 17 L HA 0.595 4.935 4.340 0.000 0.000 0.202 17 L C 0.777 177.680 176.870 0.055 0.000 1.056 17 L CA 1.485 56.358 54.840 0.056 0.000 0.847 17 L CB -0.216 41.883 42.059 0.067 0.000 1.131 17 L HN 0.610 nan 8.230 nan 0.000 0.484 18 G N -0.605 108.233 108.800 0.063 0.000 2.315 18 G HA2 0.241 4.201 3.960 0.000 0.000 0.294 18 G HA3 0.241 4.201 3.960 0.000 0.000 0.294 18 G C -1.680 173.270 174.900 0.082 0.000 1.300 18 G CA -0.764 44.369 45.100 0.055 0.000 0.843 18 G HN 0.170 nan 8.290 nan 0.000 0.527 19 R N -0.417 120.119 120.500 0.061 0.000 2.407 19 R HA 0.699 5.039 4.340 0.000 0.000 0.303 19 R C -0.949 175.369 176.300 0.030 0.000 0.981 19 R CA -0.496 55.657 56.100 0.088 0.000 0.905 19 R CB 1.668 31.992 30.300 0.040 0.000 1.099 19 R HN 0.400 nan 8.270 nan 0.000 0.459 20 V N 3.744 123.680 119.914 0.036 0.000 2.495 20 V HA 0.383 4.504 4.120 0.000 0.000 0.298 20 V C -0.321 175.535 176.094 -0.397 0.000 1.031 20 V CA -0.682 61.489 62.300 -0.214 0.000 0.871 20 V CB 1.581 33.259 31.823 -0.242 0.000 0.988 20 V HN 0.963 nan 8.190 nan 0.000 0.432 21 S N 4.237 119.638 115.700 -0.498 0.000 2.537 21 S HA 0.871 5.341 4.470 0.000 0.000 0.301 21 S C -1.128 173.045 174.600 -0.713 0.000 1.092 21 S CA -0.562 57.379 58.200 -0.432 0.000 1.048 21 S CB 1.466 64.585 63.200 -0.135 0.000 1.053 21 S HN 0.339 nan 8.310 nan 0.000 0.501 22 F N 0.497 120.361 119.950 -0.144 0.000 2.540 22 F HA 0.485 5.013 4.527 0.001 0.000 0.317 22 F C 0.334 175.999 175.800 -0.226 0.000 1.104 22 F CA -0.835 57.019 58.000 -0.243 0.000 0.913 22 F CB 1.750 40.528 39.000 -0.371 0.000 1.170 22 F HN 0.733 nan 8.300 nan 0.000 0.450 23 E N 3.956 124.084 120.200 -0.119 0.000 2.259 23 E HA 0.390 4.740 4.350 0.000 0.000 0.281 23 E C -1.290 175.021 176.600 -0.481 0.000 1.037 23 E CA -0.391 55.881 56.400 -0.213 0.000 0.854 23 E CB 0.772 30.370 29.700 -0.170 0.000 1.051 23 E HN 0.611 nan 8.360 nan 0.000 0.409 24 L N 5.055 126.090 121.223 -0.314 0.000 2.282 24 L HA 0.291 4.631 4.340 0.000 0.000 0.288 24 L C -0.400 176.340 176.870 -0.217 0.000 1.033 24 L CA -0.875 53.769 54.840 -0.327 0.000 0.807 24 L CB 0.623 42.653 42.059 -0.048 0.000 1.209 24 L HN 0.620 nan 8.230 nan 0.000 0.423 25 F N 2.214 122.170 119.950 0.011 0.000 2.659 25 F HA 0.174 4.701 4.527 -0.000 0.000 0.360 25 F C 1.499 177.322 175.800 0.038 0.000 1.218 25 F CA -0.529 57.478 58.000 0.012 0.000 1.317 25 F CB -0.516 38.475 39.000 -0.015 0.000 1.697 25 F HN 0.593 nan 8.300 nan 0.000 0.637 26 A N 0.440 123.364 122.820 0.173 0.000 2.178 26 A HA -0.175 4.145 4.320 0.000 0.000 0.218 26 A C 1.990 179.634 177.584 0.100 0.000 1.157 26 A CA 1.492 53.599 52.037 0.117 0.000 0.689 26 A CB -0.531 18.518 19.000 0.081 0.000 0.787 26 A HN 0.539 nan 8.150 nan 0.000 0.465 27 D N -1.068 119.402 120.400 0.117 0.000 2.355 27 D HA -0.042 4.598 4.640 0.000 0.000 0.218 27 D C 1.260 177.592 176.300 0.054 0.000 1.004 27 D CA 0.649 54.692 54.000 0.072 0.000 0.880 27 D CB 0.038 40.874 40.800 0.061 0.000 0.911 27 D HN 0.338 nan 8.370 nan 0.000 0.528 28 K N 0.005 120.453 120.400 0.080 0.000 2.424 28 K HA 0.144 4.464 4.320 0.000 0.000 0.200 28 K C 0.642 177.277 176.600 0.057 0.000 1.279 28 K CA 0.542 56.859 56.287 0.050 0.000 0.918 28 K CB 1.803 34.322 32.500 0.032 0.000 1.287 28 K HN 0.150 nan 8.250 nan 0.000 0.502 29 V N 0.726 120.698 119.914 0.097 0.000 2.462 29 V HA 0.267 4.387 4.120 0.000 0.000 0.257 29 V C -2.255 173.887 176.094 0.079 0.000 0.944 29 V CA -1.415 60.934 62.300 0.081 0.000 0.903 29 V CB 1.237 33.125 31.823 0.109 0.000 1.128 29 V HN -0.135 nan 8.190 nan 0.000 0.486 30 P HA -0.148 nan 4.420 nan 0.000 0.217 30 P C 1.465 178.782 177.300 0.028 0.000 1.150 30 P CA 1.397 64.522 63.100 0.042 0.000 0.832 30 P CB 0.629 32.343 31.700 0.023 0.000 0.787 31 K N -0.348 120.050 120.400 -0.003 0.000 2.057 31 K HA -0.066 4.254 4.320 0.000 0.000 0.206 31 K C 1.968 178.570 176.600 0.003 0.000 1.050 31 K CA 1.708 57.963 56.287 -0.054 0.000 0.935 31 K CB -0.410 31.971 32.500 -0.199 0.000 0.715 31 K HN -0.002 nan 8.250 nan 0.000 0.439 32 T N 0.746 115.336 114.554 0.060 0.000 2.777 32 T HA -0.087 4.264 4.350 0.000 0.000 0.266 32 T C 1.884 176.521 174.700 -0.106 0.000 1.040 32 T CA 1.234 63.364 62.100 0.049 0.000 1.141 32 T CB -0.275 68.604 68.868 0.018 0.000 0.868 32 T HN 0.378 nan 8.240 nan 0.000 0.444 33 A N 1.602 124.430 122.820 0.013 0.000 1.902 33 A HA -0.135 4.186 4.320 0.000 0.000 0.217 33 A C 2.224 179.861 177.584 0.089 0.000 1.181 33 A CA 2.016 54.110 52.037 0.095 0.000 0.623 33 A CB -0.644 18.430 19.000 0.123 0.000 0.818 33 A HN 0.470 nan 8.150 nan 0.000 0.443 34 E N 0.726 120.958 120.200 0.054 0.000 2.085 34 E HA -0.229 4.122 4.350 0.000 0.000 0.194 34 E C 1.794 178.368 176.600 -0.043 0.000 0.994 34 E CA 1.804 58.219 56.400 0.024 0.000 0.801 34 E CB -0.461 29.268 29.700 0.049 0.000 0.743 34 E HN 0.643 nan 8.360 nan 0.000 0.453 35 N N -0.768 117.896 118.700 -0.061 0.000 2.043 35 N HA -0.198 4.542 4.740 0.000 0.000 0.193 35 N C 1.676 177.143 175.510 -0.071 0.000 1.037 35 N CA 1.722 54.665 53.050 -0.179 0.000 0.851 35 N CB -0.625 37.774 38.487 -0.146 0.000 1.027 35 N HN 0.272 nan 8.380 nan 0.000 0.422 36 F N 1.337 121.226 119.950 -0.102 0.000 2.134 36 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 36 F C 2.615 178.407 175.800 -0.012 0.000 1.097 36 F CA 1.320 59.330 58.000 0.017 0.000 1.264 36 F CB -0.311 38.721 39.000 0.053 0.000 1.001 36 F HN 0.032 nan 8.300 nan 0.000 0.479 37 R N 0.403 120.974 120.500 0.117 0.000 2.080 37 R HA -0.195 4.145 4.340 0.000 0.000 0.236 37 R C 2.335 178.548 176.300 -0.145 0.000 1.137 37 R CA 1.603 57.710 56.100 0.012 0.000 0.943 37 R CB -0.840 29.482 30.300 0.036 0.000 0.846 37 R HN 0.368 nan 8.270 nan 0.000 0.431 38 A N 0.925 123.630 122.820 -0.191 0.000 1.972 38 A HA -0.096 4.224 4.320 0.000 0.000 0.219 38 A C 2.238 179.576 177.584 -0.410 0.000 1.169 38 A CA 1.062 52.931 52.037 -0.280 0.000 0.635 38 A CB -0.408 18.412 19.000 -0.300 0.000 0.810 38 A HN 0.357 nan 8.150 nan 0.000 0.446 39 L N -0.551 120.371 121.223 -0.502 0.000 2.217 39 L HA -0.098 4.243 4.340 0.000 0.000 0.211 39 L C 2.626 179.044 176.870 -0.754 0.000 1.107 39 L CA 1.114 55.477 54.840 -0.796 0.000 0.783 39 L CB -0.237 41.126 42.059 -1.161 0.000 0.919 39 L HN 0.298 nan 8.230 nan 0.000 0.442 40 S N -0.829 114.583 115.700 -0.480 0.000 2.406 40 S HA -0.127 4.343 4.470 0.000 0.000 0.228 40 S C 2.046 176.508 174.600 -0.231 0.000 1.020 40 S CA 1.664 59.730 58.200 -0.223 0.000 0.965 40 S CB -0.196 62.906 63.200 -0.164 0.000 0.798 40 S HN 0.620 nan 8.310 nan 0.000 0.488 41 T N -1.552 112.856 114.554 -0.243 0.000 3.054 41 T HA 0.317 4.667 4.350 0.000 0.000 0.259 41 T C 1.633 176.201 174.700 -0.220 0.000 1.092 41 T CA 0.919 62.902 62.100 -0.194 0.000 1.121 41 T CB -0.270 68.506 68.868 -0.152 0.000 0.912 41 T HN 0.530 nan 8.240 nan 0.000 0.489 42 G N 2.443 111.055 108.800 -0.314 0.000 2.155 42 G HA2 -0.353 3.607 3.960 0.000 0.000 0.257 42 G HA3 -0.353 3.607 3.960 0.000 0.000 0.257 42 G C 0.671 175.367 174.900 -0.339 0.000 0.983 42 G CA 0.629 45.521 45.100 -0.347 0.000 0.676 42 G HN 0.800 nan 8.290 nan 0.000 0.528 43 E N -0.164 119.847 120.200 -0.315 0.000 2.333 43 E HA -0.076 4.274 4.350 0.000 0.000 0.198 43 E C 1.714 178.124 176.600 -0.318 0.000 1.007 43 E CA 0.976 57.220 56.400 -0.260 0.000 0.845 43 E CB -0.117 29.460 29.700 -0.205 0.000 0.766 43 E HN 0.362 nan 8.360 nan 0.000 0.507 44 K N 0.069 120.166 120.400 -0.504 0.000 2.444 44 K HA 0.100 4.420 4.320 0.000 0.000 0.193 44 K C 1.169 177.407 176.600 -0.604 0.000 1.024 44 K CA 0.708 56.629 56.287 -0.611 0.000 1.077 44 K CB 0.898 32.845 32.500 -0.921 0.000 0.833 44 K HN 0.389 nan 8.250 nan 0.000 0.517 45 G N 1.670 110.186 108.800 -0.474 0.000 2.159 45 G HA2 -0.239 3.721 3.960 0.000 0.000 0.227 45 G HA3 -0.239 3.721 3.960 0.000 0.000 0.227 45 G C -0.024 174.807 174.900 -0.115 0.000 0.986 45 G CA 0.229 45.194 45.100 -0.225 0.000 0.651 45 G HN 0.354 nan 8.290 nan 0.000 0.523 46 F N -2.696 117.124 119.950 -0.217 0.000 2.713 46 F HA 0.820 5.347 4.527 -0.000 0.000 0.311 46 F C 0.419 175.837 175.800 -0.637 0.000 1.141 46 F CA -0.496 57.307 58.000 -0.327 0.000 0.939 46 F CB 0.963 39.858 39.000 -0.177 0.000 1.325 46 F HN 1.245 nan 8.300 nan 0.000 0.453 47 G N 0.168 108.488 108.800 -0.801 0.000 2.368 47 G HA2 0.122 4.082 3.960 0.000 0.000 0.269 47 G HA3 0.122 4.082 3.960 0.000 0.000 0.269 47 G C -1.230 173.165 174.900 -0.841 0.000 1.291 47 G CA -0.400 43.999 45.100 -1.168 0.000 0.903 47 G HN 0.656 nan 8.290 nan 0.000 0.483 48 Y N 0.840 120.884 120.300 -0.425 0.000 2.373 48 Y HA 0.201 4.751 4.550 0.001 0.000 0.293 48 Y C 1.980 177.759 175.900 -0.202 0.000 1.129 48 Y CA 0.804 58.758 58.100 -0.244 0.000 1.226 48 Y CB -0.112 38.179 38.460 -0.282 0.000 1.000 48 Y HN 0.407 nan 8.280 nan 0.000 0.549 49 K N 0.526 120.887 120.400 -0.065 0.000 2.466 49 K HA 0.153 4.473 4.320 0.000 0.000 0.278 49 K C 1.141 177.745 176.600 0.005 0.000 1.048 49 K CA 1.088 57.347 56.287 -0.046 0.000 1.088 49 K CB -0.313 32.153 32.500 -0.058 0.000 0.884 49 K HN 0.537 nan 8.250 nan 0.000 0.478 50 G N 2.379 111.189 108.800 0.017 0.000 2.176 50 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 50 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 50 G C 0.018 174.964 174.900 0.077 0.000 0.979 50 G CA 0.390 45.514 45.100 0.041 0.000 0.641 50 G HN 0.863 nan 8.290 nan 0.000 0.530 51 S N -0.580 115.182 115.700 0.103 0.000 2.669 51 S HA 0.734 5.204 4.470 0.000 0.000 0.270 51 S C 0.793 175.445 174.600 0.087 0.000 1.225 51 S CA 0.019 58.324 58.200 0.174 0.000 0.991 51 S CB 1.918 65.256 63.200 0.230 0.000 0.987 51 S HN 1.754 nan 8.310 nan 0.000 0.552 52 C N -0.282 119.088 119.300 0.116 0.000 2.505 52 C HA 0.826 5.286 4.460 0.000 0.000 0.358 52 C C -0.577 174.425 174.990 0.019 0.000 1.226 52 C CA -1.285 57.802 59.018 0.115 0.000 1.900 52 C CB -0.390 27.435 27.740 0.141 0.000 2.306 52 C HN 0.722 nan 8.230 nan 0.000 0.512 53 F N 2.403 122.377 119.950 0.041 0.000 2.368 53 F HA 0.306 4.834 4.527 0.002 0.000 0.362 53 F C 2.005 177.795 175.800 -0.016 0.000 1.137 53 F CA -0.174 57.813 58.000 -0.021 0.000 1.161 53 F CB 0.116 39.112 39.000 -0.006 0.000 1.265 53 F HN 0.792 nan 8.300 nan 0.000 0.530 54 H N 1.912 121.029 119.070 0.078 0.000 2.548 54 H HA 0.168 4.725 4.556 0.000 0.000 0.268 54 H C 0.330 175.703 175.328 0.073 0.000 0.975 54 H CA 0.160 56.248 56.048 0.066 0.000 1.195 54 H CB 0.393 30.171 29.762 0.027 0.000 1.397 54 H HN 0.498 nan 8.280 nan 0.000 0.572 55 R N 0.826 121.140 120.500 -0.311 0.000 2.569 55 R HA 0.469 4.809 4.340 0.000 0.000 0.293 55 R C -1.915 174.334 176.300 -0.086 0.000 1.186 55 R CA -0.342 55.648 56.100 -0.184 0.000 0.956 55 R CB 1.020 31.144 30.300 -0.294 0.000 1.196 55 R HN 0.126 nan 8.270 nan 0.000 0.444 56 I N 6.302 126.878 120.570 0.010 0.000 2.478 56 I HA 0.410 4.580 4.170 0.000 0.000 0.287 56 I C -0.601 175.552 176.117 0.060 0.000 1.042 56 I CA -0.801 60.520 61.300 0.036 0.000 1.067 56 I CB 2.209 40.249 38.000 0.067 0.000 1.233 56 I HN 0.515 nan 8.210 nan 0.000 0.431 57 I N 7.882 128.496 120.570 0.074 0.000 2.411 57 I HA 0.338 4.508 4.170 0.000 0.000 0.284 57 I C -2.432 173.777 176.117 0.153 0.000 1.012 57 I CA -2.010 59.375 61.300 0.142 0.000 1.119 57 I CB 1.755 39.916 38.000 0.270 0.000 1.261 57 I HN 0.184 nan 8.210 nan 0.000 0.448 58 P HA 0.053 nan 4.420 nan 0.000 0.264 58 P C 0.941 178.319 177.300 0.130 0.000 1.183 58 P CA 0.749 63.903 63.100 0.090 0.000 0.763 58 P CB 0.625 32.355 31.700 0.050 0.000 0.807 59 G N 1.316 110.196 108.800 0.134 0.000 2.179 59 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 59 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 59 G C 0.252 175.325 174.900 0.289 0.000 0.977 59 G CA 0.275 45.472 45.100 0.162 0.000 0.641 59 G HN 0.519 nan 8.290 nan 0.000 0.533 60 F N 0.345 120.356 119.950 0.102 0.000 2.043 60 F HA 0.743 5.270 4.527 -0.001 0.000 0.236 60 F C 0.458 176.337 175.800 0.131 0.000 1.117 60 F CA 1.435 59.519 58.000 0.140 0.000 1.263 60 F CB 0.187 39.263 39.000 0.127 0.000 1.642 60 F HN 0.529 nan 8.300 nan 0.000 0.518 61 M N -0.209 119.276 119.600 -0.191 0.000 2.895 61 M HA 0.493 4.973 4.480 0.000 0.000 0.271 61 M C -1.986 174.246 176.300 -0.114 0.000 1.174 61 M CA -1.128 54.031 55.300 -0.236 0.000 0.816 61 M CB 1.657 33.961 32.600 -0.492 0.000 1.647 61 M HN -0.017 nan 8.290 nan 0.000 0.506 62 C N 1.391 120.708 119.300 0.028 0.000 2.322 62 C HA 0.788 5.248 4.460 0.000 0.000 0.324 62 C C -0.504 174.634 174.990 0.248 0.000 1.284 62 C CA -0.379 58.705 59.018 0.111 0.000 1.606 62 C CB 0.918 28.686 27.740 0.047 0.000 2.251 62 C HN 0.861 nan 8.230 nan 0.000 0.502 63 Q N 1.870 121.737 119.800 0.112 0.000 2.293 63 Q HA 0.662 5.002 4.340 0.000 0.000 0.261 63 Q C -0.050 175.745 176.000 -0.341 0.000 0.960 63 Q CA -0.031 55.710 55.803 -0.102 0.000 0.882 63 Q CB 1.621 30.207 28.738 -0.254 0.000 1.275 63 Q HN 0.998 nan 8.270 nan 0.000 0.445 64 G N 0.294 108.593 108.800 -0.835 0.000 2.911 64 G HA2 0.606 4.566 3.960 0.000 0.000 0.299 64 G HA3 0.606 4.566 3.960 0.000 0.000 0.299 64 G C 0.163 174.426 174.900 -1.062 0.000 1.283 64 G CA -0.169 44.252 45.100 -1.130 0.000 0.805 64 G HN 1.066 nan 8.290 nan 0.000 0.548 65 G N -0.751 107.638 108.800 -0.685 0.000 2.213 65 G HA2 -0.218 3.742 3.960 0.000 0.000 0.226 65 G HA3 -0.218 3.742 3.960 0.000 0.000 0.226 65 G C 0.252 175.282 174.900 0.217 0.000 0.992 65 G CA 0.685 45.758 45.100 -0.045 0.000 0.632 65 G HN 0.938 nan 8.290 nan 0.000 0.511 66 D N 1.200 121.599 120.400 -0.001 0.000 2.498 66 D HA 0.392 5.032 4.640 0.000 0.000 0.229 66 D C 1.493 177.655 176.300 -0.230 0.000 1.188 66 D CA -0.650 53.251 54.000 -0.164 0.000 1.028 66 D CB -0.831 39.803 40.800 -0.278 0.000 1.087 66 D HN 0.412 nan 8.370 nan 0.000 0.510 67 F N 0.668 120.539 119.950 -0.131 0.000 2.797 67 F HA 0.137 4.664 4.527 -0.000 0.000 0.302 67 F C 1.737 177.306 175.800 -0.385 0.000 1.130 67 F CA 0.358 58.254 58.000 -0.174 0.000 1.387 67 F CB -0.452 38.572 39.000 0.040 0.000 1.107 67 F HN 0.141 nan 8.300 nan 0.000 0.577 68 T N -2.963 111.164 114.554 -0.710 0.000 3.042 68 T HA 0.241 4.591 4.350 0.000 0.000 0.245 68 T C 1.737 176.148 174.700 -0.482 0.000 1.029 68 T CA 0.023 61.828 62.100 -0.493 0.000 1.120 68 T CB 0.025 68.617 68.868 -0.459 0.000 0.917 68 T HN 0.202 nan 8.240 nan 0.000 0.467 69 R N -0.078 120.089 120.500 -0.555 0.000 2.469 69 R HA 0.215 4.555 4.340 0.000 0.000 0.250 69 R C 0.101 176.283 176.300 -0.198 0.000 0.909 69 R CA 0.250 56.175 56.100 -0.291 0.000 1.050 69 R CB -0.099 30.072 30.300 -0.216 0.000 1.256 69 R HN 0.569 nan 8.270 nan 0.000 0.550 70 H N 0.931 119.918 119.070 -0.138 0.000 2.921 70 H HA -0.149 4.407 4.556 -0.000 0.000 0.281 70 H C 0.058 175.276 175.328 -0.184 0.000 1.165 70 H CA 1.374 57.355 56.048 -0.110 0.000 1.151 70 H CB -1.697 28.045 29.762 -0.034 0.000 1.311 70 H HN 0.442 nan 8.280 nan 0.000 0.361 71 N N -1.780 116.732 118.700 -0.314 0.000 2.036 71 N HA 0.223 4.963 4.740 0.000 0.000 0.228 71 N C 1.397 176.499 175.510 -0.679 0.000 1.368 71 N CA 0.854 53.684 53.050 -0.366 0.000 0.846 71 N CB 0.690 39.103 38.487 -0.123 0.000 1.145 71 N HN 0.371 nan 8.380 nan 0.000 0.502 72 G N -0.050 108.222 108.800 -0.880 0.000 2.201 72 G HA2 -0.297 3.663 3.960 0.000 0.000 0.212 72 G HA3 -0.297 3.663 3.960 0.000 0.000 0.212 72 G C 0.841 175.615 174.900 -0.209 0.000 0.994 72 G CA 0.620 45.413 45.100 -0.512 0.000 0.644 72 G HN 0.729 nan 8.290 nan 0.000 0.508 73 T N -1.376 113.053 114.554 -0.208 0.000 3.086 73 T HA 0.574 4.924 4.350 0.000 0.000 0.250 73 T C 1.302 175.909 174.700 -0.155 0.000 1.074 73 T CA 1.242 63.261 62.100 -0.135 0.000 0.988 73 T CB 0.978 69.782 68.868 -0.106 0.000 0.988 73 T HN 1.394 nan 8.240 nan 0.000 0.530 74 G N -0.355 108.314 108.800 -0.218 0.000 3.257 74 G HA2 0.667 4.627 3.960 0.000 0.000 0.205 74 G HA3 0.667 4.627 3.960 0.000 0.000 0.205 74 G C 0.123 174.839 174.900 -0.308 0.000 1.234 74 G CA -0.468 44.472 45.100 -0.266 0.000 0.918 74 G HN 1.061 nan 8.290 nan 0.000 0.602 75 G N -1.054 107.444 108.800 -0.504 0.000 2.712 75 G HA2 0.410 4.370 3.960 0.000 0.000 0.686 75 G HA3 0.410 4.370 3.960 0.000 0.000 0.686 75 G C -0.577 174.071 174.900 -0.421 0.000 1.321 75 G CA 0.159 44.858 45.100 -0.668 0.000 0.813 75 G HN 1.366 nan 8.290 nan 0.000 0.599 76 K N -1.250 118.942 120.400 -0.346 0.000 2.556 76 K HA 0.817 5.137 4.320 0.000 0.000 0.274 76 K C 0.124 176.826 176.600 0.171 0.000 0.966 76 K CA -0.400 55.846 56.287 -0.070 0.000 0.865 76 K CB 1.628 34.025 32.500 -0.172 0.000 1.444 76 K HN 1.500 nan 8.250 nan 0.000 0.433 77 S N 0.128 115.950 115.700 0.203 0.000 2.707 77 S HA 0.277 4.747 4.470 0.000 0.000 0.276 77 S C 1.354 175.999 174.600 0.074 0.000 1.179 77 S CA -0.772 57.551 58.200 0.205 0.000 0.992 77 S CB 0.244 63.668 63.200 0.375 0.000 1.030 77 S HN 0.811 nan 8.310 nan 0.000 0.554 78 I N -1.982 118.451 120.570 -0.229 0.000 3.176 78 I HA 0.084 4.254 4.170 0.000 0.000 0.275 78 I C 0.594 176.496 176.117 -0.358 0.000 1.298 78 I CA 0.693 61.811 61.300 -0.303 0.000 1.445 78 I CB -0.539 37.122 38.000 -0.564 0.000 1.075 78 I HN 0.604 nan 8.210 nan 0.000 0.482 79 Y N 2.086 122.373 120.300 -0.023 0.000 2.458 79 Y HA 0.631 5.181 4.550 0.000 0.000 0.256 79 Y C 1.273 177.191 175.900 0.030 0.000 1.159 79 Y CA -0.124 57.955 58.100 -0.036 0.000 1.261 79 Y CB 0.075 38.456 38.460 -0.132 0.000 1.119 79 Y HN 0.338 nan 8.280 nan 0.000 0.524 80 G N 0.581 109.476 108.800 0.158 0.000 2.347 80 G HA2 -0.119 3.841 3.960 0.000 0.000 0.341 80 G HA3 -0.119 3.841 3.960 0.000 0.000 0.341 80 G C 0.401 175.373 174.900 0.119 0.000 1.287 80 G CA -0.247 44.926 45.100 0.121 0.000 0.984 80 G HN 0.185 nan 8.290 nan 0.000 0.526 81 E N -0.047 120.196 120.200 0.072 0.000 2.118 81 E HA -0.076 4.274 4.350 0.000 0.000 0.195 81 E C 0.890 177.548 176.600 0.097 0.000 0.992 81 E CA 1.560 57.986 56.400 0.043 0.000 0.804 81 E CB -0.192 29.512 29.700 0.006 0.000 0.741 81 E HN 0.777 nan 8.360 nan 0.000 0.458 82 K N -0.484 120.006 120.400 0.151 0.000 2.555 82 K HA 0.484 4.804 4.320 0.000 0.000 0.279 82 K C -1.091 175.690 176.600 0.302 0.000 0.986 82 K CA -0.992 55.401 56.287 0.177 0.000 0.880 82 K CB 1.542 34.077 32.500 0.058 0.000 1.474 82 K HN 0.076 nan 8.250 nan 0.000 0.433 83 F N -1.521 118.475 119.950 0.077 0.000 2.664 83 F HA 0.493 5.020 4.527 -0.000 0.000 0.317 83 F C -0.588 175.217 175.800 0.009 0.000 1.108 83 F CA -1.166 56.859 58.000 0.042 0.000 0.957 83 F CB 0.936 39.971 39.000 0.057 0.000 1.365 83 F HN 0.614 nan 8.300 nan 0.000 0.475 84 E N 0.400 120.639 120.200 0.065 0.000 2.392 84 E HA 0.070 4.420 4.350 0.000 0.000 0.259 84 E C -1.053 175.455 176.600 -0.153 0.000 1.108 84 E CA -0.289 56.083 56.400 -0.047 0.000 0.916 84 E CB 0.332 30.036 29.700 0.007 0.000 0.989 84 E HN 0.592 nan 8.360 nan 0.000 0.432 85 D N 2.231 122.536 120.400 -0.159 0.000 2.363 85 D HA -0.035 4.605 4.640 0.000 0.000 0.263 85 D C 0.810 176.953 176.300 -0.262 0.000 1.258 85 D CA 0.238 54.084 54.000 -0.256 0.000 0.907 85 D CB 0.855 41.512 40.800 -0.239 0.000 1.107 85 D HN 0.639 nan 8.370 nan 0.000 0.495 86 E N 2.741 122.813 120.200 -0.212 0.000 2.031 86 E HA -0.214 4.136 4.350 0.000 0.000 0.193 86 E C 0.114 176.593 176.600 -0.202 0.000 0.994 86 E CA 1.073 57.395 56.400 -0.131 0.000 0.800 86 E CB 0.323 30.000 29.700 -0.039 0.000 0.752 86 E HN 0.655 nan 8.360 nan 0.000 0.447 87 N N -3.076 115.416 118.700 -0.347 0.000 3.355 87 N HA 0.099 4.839 4.740 0.000 0.000 0.238 87 N C -1.379 173.799 175.510 -0.553 0.000 1.466 87 N CA -0.661 52.181 53.050 -0.347 0.000 0.882 87 N CB -0.029 38.391 38.487 -0.111 0.000 1.406 87 N HN -0.063 nan 8.380 nan 0.000 0.500 88 F N -0.037 119.937 119.950 0.040 0.000 2.881 88 F HA 0.536 5.063 4.527 -0.000 0.000 0.343 88 F C 1.111 176.928 175.800 0.028 0.000 1.233 88 F CA -0.699 57.328 58.000 0.045 0.000 1.262 88 F CB -0.253 38.780 39.000 0.055 0.000 0.980 88 F HN 0.435 nan 8.300 nan 0.000 0.506 89 I N -0.152 120.483 120.570 0.108 0.000 2.208 89 I HA -0.225 3.945 4.170 0.000 0.000 0.245 89 I C 0.863 177.005 176.117 0.042 0.000 1.097 89 I CA 1.301 62.638 61.300 0.061 0.000 1.363 89 I CB -0.132 37.877 38.000 0.015 0.000 1.051 89 I HN 0.000 nan 8.210 nan 0.000 0.413 90 L N 1.541 122.784 121.223 0.032 0.000 2.334 90 L HA 0.298 4.638 4.340 0.000 0.000 0.277 90 L C -0.021 176.843 176.870 -0.010 0.000 1.075 90 L CA -0.573 54.254 54.840 -0.022 0.000 0.804 90 L CB 0.712 42.739 42.059 -0.054 0.000 1.174 90 L HN -0.016 nan 8.230 nan 0.000 0.438 91 K N 0.622 120.998 120.400 -0.039 0.000 2.185 91 K HA 0.385 4.705 4.320 0.000 0.000 0.240 91 K C -0.740 175.798 176.600 -0.103 0.000 0.983 91 K CA -0.955 55.324 56.287 -0.013 0.000 0.873 91 K CB 1.045 33.569 32.500 0.039 0.000 1.118 91 K HN 0.399 nan 8.250 nan 0.000 0.441 92 H N 0.814 119.889 119.070 0.009 0.000 3.109 92 H HA 0.056 4.612 4.556 -0.000 0.000 0.266 92 H C 0.909 176.224 175.328 -0.022 0.000 1.334 92 H CA 0.090 56.126 56.048 -0.019 0.000 1.456 92 H CB -0.113 29.618 29.762 -0.053 0.000 1.587 92 H HN 0.606 nan 8.280 nan 0.000 0.500 93 T N -0.544 114.042 114.554 0.054 0.000 3.051 93 T HA 0.346 4.696 4.350 0.000 0.000 0.255 93 T C 1.142 175.870 174.700 0.047 0.000 1.085 93 T CA 0.311 62.435 62.100 0.040 0.000 1.109 93 T CB 0.524 69.399 68.868 0.010 0.000 0.921 93 T HN 0.632 nan 8.240 nan 0.000 0.488 94 G N 1.035 109.867 108.800 0.054 0.000 2.325 94 G HA2 0.476 4.436 3.960 0.000 0.000 0.295 94 G HA3 0.476 4.436 3.960 0.000 0.000 0.295 94 G C -3.331 171.605 174.900 0.060 0.000 1.274 94 G CA -1.119 44.015 45.100 0.058 0.000 0.857 94 G HN -0.021 nan 8.290 nan 0.000 0.499 95 P HA 0.352 nan 4.420 nan 0.000 0.266 95 P C 1.018 178.341 177.300 0.039 0.000 1.195 95 P CA 2.034 65.168 63.100 0.056 0.000 0.768 95 P CB 0.949 32.678 31.700 0.049 0.000 0.838 96 G N 2.117 110.940 108.800 0.038 0.000 2.213 96 G HA2 -0.206 3.754 3.960 0.000 0.000 0.236 96 G HA3 -0.206 3.754 3.960 0.000 0.000 0.236 96 G C 0.241 175.137 174.900 -0.007 0.000 0.991 96 G CA -0.510 44.604 45.100 0.024 0.000 0.629 96 G HN 0.469 nan 8.290 nan 0.000 0.517 97 I N 1.286 121.841 120.570 -0.025 0.000 2.683 97 I HA 0.261 4.432 4.170 0.000 0.000 0.286 97 I C 0.524 176.488 176.117 -0.256 0.000 1.175 97 I CA -0.127 61.107 61.300 -0.110 0.000 1.429 97 I CB 0.921 38.878 38.000 -0.073 0.000 1.371 97 I HN 0.215 nan 8.210 nan 0.000 0.569 98 L N 7.031 127.969 121.223 -0.475 0.000 2.296 98 L HA 0.481 4.821 4.340 0.000 0.000 0.286 98 L C -0.158 176.104 176.870 -1.013 0.000 1.023 98 L CA 0.394 54.748 54.840 -0.809 0.000 0.812 98 L CB 1.475 42.834 42.059 -1.168 0.000 1.223 98 L HN 0.645 nan 8.230 nan 0.000 0.421 99 S N 4.909 120.079 115.700 -0.883 0.000 2.588 99 S HA 0.692 5.162 4.470 0.000 0.000 0.275 99 S C -0.821 173.770 174.600 -0.015 0.000 1.130 99 S CA -0.850 57.047 58.200 -0.504 0.000 0.855 99 S CB 1.143 63.967 63.200 -0.627 0.000 1.116 99 S HN 0.533 nan 8.310 nan 0.000 0.472 100 M N 3.224 123.095 119.600 0.452 0.000 2.200 100 M HA 0.398 4.878 4.480 0.000 0.000 0.355 100 M C 0.557 177.272 176.300 0.692 0.000 1.283 100 M CA -0.314 55.295 55.300 0.516 0.000 1.124 100 M CB 0.295 33.075 32.600 0.300 0.000 1.625 100 M HN 0.800 nan 8.290 nan 0.000 0.463 101 A N 4.684 127.883 122.820 0.631 0.000 2.332 101 A HA 0.610 4.930 4.320 0.000 0.000 0.258 101 A C 0.180 177.990 177.584 0.378 0.000 1.087 101 A CA -0.332 52.038 52.037 0.554 0.000 0.802 101 A CB 0.228 19.445 19.000 0.360 0.000 1.042 101 A HN 0.974 nan 8.150 nan 0.000 0.489 102 N N -1.843 117.052 118.700 0.325 0.000 3.277 102 N HA 0.609 5.349 4.740 0.000 0.000 0.278 102 N C -0.841 174.740 175.510 0.118 0.000 1.544 102 N CA -0.094 53.046 53.050 0.149 0.000 0.869 102 N CB 1.261 39.776 38.487 0.047 0.000 1.584 102 N HN 0.767 nan 8.380 nan 0.000 0.564 103 A N -0.848 122.005 122.820 0.056 0.000 2.956 103 A HA 0.811 5.132 4.320 0.000 0.000 0.294 103 A C 0.611 178.209 177.584 0.024 0.000 0.993 103 A CA 0.151 52.215 52.037 0.045 0.000 1.032 103 A CB -1.197 17.822 19.000 0.031 0.000 1.129 103 A HN 1.691 nan 8.150 nan 0.000 0.505 104 G N 0.067 108.874 108.800 0.012 0.000 2.434 104 G HA2 0.109 4.069 3.960 0.000 0.000 0.671 104 G HA3 0.109 4.069 3.960 0.000 0.000 0.671 104 G C -3.394 171.499 174.900 -0.012 0.000 1.280 104 G CA -0.810 44.289 45.100 -0.002 0.000 0.975 104 G HN 0.179 nan 8.290 nan 0.000 0.510 105 P HA 0.200 nan 4.420 nan 0.000 0.265 105 P C 0.180 177.483 177.300 0.004 0.000 1.193 105 P CA 0.518 63.631 63.100 0.023 0.000 0.765 105 P CB 0.159 31.879 31.700 0.033 0.000 0.823 106 N N 0.302 118.996 118.700 -0.008 0.000 2.738 106 N HA -0.141 4.600 4.740 0.000 0.000 0.249 106 N C -0.162 175.307 175.510 -0.068 0.000 1.047 106 N CA 1.548 54.568 53.050 -0.050 0.000 0.707 106 N CB -1.964 36.513 38.487 -0.016 0.000 0.937 106 N HN 0.592 nan 8.380 nan 0.000 0.545 107 T N -3.856 110.646 114.554 -0.087 0.000 3.415 107 T HA 0.153 4.503 4.350 0.000 0.000 0.282 107 T C 0.104 174.740 174.700 -0.108 0.000 1.007 107 T CA -0.662 61.397 62.100 -0.068 0.000 0.958 107 T CB 0.284 69.139 68.868 -0.022 0.000 1.171 107 T HN 0.045 nan 8.240 nan 0.000 0.500 108 N N 1.422 119.950 118.700 -0.286 0.000 2.468 108 N HA 0.353 5.094 4.740 0.000 0.000 0.265 108 N C 0.794 176.186 175.510 -0.196 0.000 1.199 108 N CA 0.420 53.233 53.050 -0.397 0.000 0.928 108 N CB 1.695 39.558 38.487 -1.040 0.000 1.059 108 N HN 0.592 nan 8.380 nan 0.000 0.467 109 G N 0.613 109.450 108.800 0.060 0.000 2.667 109 G HA2 0.044 4.004 3.960 0.000 0.000 0.209 109 G HA3 0.044 4.004 3.960 0.000 0.000 0.209 109 G C 0.677 175.783 174.900 0.342 0.000 1.963 109 G CA 0.087 45.310 45.100 0.204 0.000 0.728 109 G HN 0.540 nan 8.290 nan 0.000 0.807 110 S N -0.991 114.896 115.700 0.312 0.000 2.649 110 S HA 0.289 4.759 4.470 0.000 0.000 0.246 110 S C 0.615 175.583 174.600 0.614 0.000 1.057 110 S CA -0.168 58.342 58.200 0.517 0.000 1.051 110 S CB 0.247 63.803 63.200 0.594 0.000 1.018 110 S HN 0.372 nan 8.310 nan 0.000 0.569 111 Q N 1.241 121.257 119.800 0.360 0.000 2.352 111 Q HA 0.547 4.887 4.340 0.000 0.000 0.260 111 Q C -0.825 175.410 176.000 0.392 0.000 0.976 111 Q CA -0.107 55.843 55.803 0.246 0.000 0.881 111 Q CB 0.629 29.451 28.738 0.139 0.000 1.235 111 Q HN 0.656 nan 8.270 nan 0.000 0.419 112 F N -0.186 119.942 119.950 0.297 0.000 2.685 112 F HA 0.770 5.297 4.527 -0.000 0.000 0.315 112 F C -1.393 174.602 175.800 0.325 0.000 1.126 112 F CA -1.650 56.546 58.000 0.327 0.000 0.950 112 F CB 1.067 40.280 39.000 0.354 0.000 1.360 112 F HN 0.399 nan 8.300 nan 0.000 0.469 113 F N -0.122 120.011 119.950 0.306 0.000 2.599 113 F HA 0.847 5.374 4.527 -0.000 0.000 0.311 113 F C -1.716 174.209 175.800 0.208 0.000 1.076 113 F CA -2.042 56.051 58.000 0.156 0.000 0.937 113 F CB 1.439 40.400 39.000 -0.066 0.000 1.282 113 F HN 0.452 nan 8.300 nan 0.000 0.460 114 I N 2.762 123.521 120.570 0.315 0.000 2.355 114 I HA 0.334 4.504 4.170 0.000 0.000 0.288 114 I C -0.595 175.616 176.117 0.157 0.000 0.999 114 I CA -0.615 60.790 61.300 0.175 0.000 1.163 114 I CB 1.183 39.364 38.000 0.300 0.000 1.316 114 I HN 0.688 nan 8.210 nan 0.000 0.454 115 C N 3.761 123.125 119.300 0.108 0.000 2.644 115 C HA 0.200 4.660 4.460 0.000 0.000 0.417 115 C C 1.754 176.806 174.990 0.102 0.000 1.304 115 C CA -0.263 58.835 59.018 0.134 0.000 2.035 115 C CB 0.050 27.879 27.740 0.149 0.000 2.673 115 C HN 0.871 nan 8.230 nan 0.000 0.602 116 T N -1.318 113.304 114.554 0.112 0.000 3.129 116 T HA 0.550 4.900 4.350 0.000 0.000 0.267 116 T C 0.047 174.820 174.700 0.122 0.000 1.018 116 T CA 0.353 62.513 62.100 0.100 0.000 0.903 116 T CB 0.077 68.998 68.868 0.087 0.000 1.067 116 T HN 1.055 nan 8.240 nan 0.000 0.549 117 A N 0.808 123.719 122.820 0.151 0.000 2.581 117 A HA 0.696 5.016 4.320 0.000 0.000 0.290 117 A C -1.261 176.404 177.584 0.135 0.000 1.119 117 A CA -1.158 50.973 52.037 0.156 0.000 0.670 117 A CB 1.056 20.187 19.000 0.219 0.000 1.280 117 A HN 0.223 nan 8.150 nan 0.000 0.425 118 K N 0.994 121.465 120.400 0.118 0.000 2.349 118 K HA 0.365 4.685 4.320 0.000 0.000 0.288 118 K C -0.173 176.416 176.600 -0.018 0.000 1.058 118 K CA 0.717 57.049 56.287 0.074 0.000 0.953 118 K CB 0.239 32.789 32.500 0.083 0.000 0.997 118 K HN 0.726 nan 8.250 nan 0.000 0.477 119 T N 0.733 115.159 114.554 -0.215 0.000 3.390 119 T HA 0.131 4.481 4.350 0.000 0.000 0.315 119 T C 0.765 174.944 174.700 -0.869 0.000 1.799 119 T CA -0.706 60.821 62.100 -0.955 0.000 1.553 119 T CB 0.694 69.057 68.868 -0.842 0.000 1.002 119 T HN 0.762 nan 8.240 nan 0.000 0.715 120 E N 0.954 120.938 120.200 -0.361 0.000 2.153 120 E HA -0.155 4.195 4.350 0.000 0.000 0.194 120 E C 1.305 177.876 176.600 -0.048 0.000 0.988 120 E CA 1.611 57.966 56.400 -0.075 0.000 0.811 120 E CB -0.120 29.635 29.700 0.092 0.000 0.746 120 E HN 0.976 nan 8.360 nan 0.000 0.466 121 W N -0.078 121.217 121.300 -0.008 0.000 2.538 121 W HA -0.014 4.645 4.660 -0.001 0.000 0.254 121 W C 1.123 177.631 176.519 -0.019 0.000 1.249 121 W CA 0.259 57.590 57.345 -0.023 0.000 1.253 121 W CB -0.362 29.066 29.460 -0.054 0.000 1.130 121 W HN -0.039 nan 8.180 nan 0.000 0.618 122 L N 0.900 121.856 121.223 -0.446 0.000 2.567 122 L HA 0.107 4.447 4.340 0.000 0.000 0.225 122 L C 0.289 177.160 176.870 0.001 0.000 1.119 122 L CA -0.104 54.570 54.840 -0.277 0.000 0.871 122 L CB -0.771 40.867 42.059 -0.702 0.000 1.036 122 L HN -0.245 nan 8.230 nan 0.000 0.459 123 D N 1.374 121.805 120.400 0.052 0.000 2.487 123 D HA 0.216 4.856 4.640 0.000 0.000 0.243 123 D C 1.283 177.578 176.300 -0.008 0.000 1.154 123 D CA 1.431 55.536 54.000 0.175 0.000 0.876 123 D CB 0.967 41.843 40.800 0.127 0.000 1.161 123 D HN 0.295 nan 8.370 nan 0.000 0.478 124 G N 2.225 110.930 108.800 -0.159 0.000 2.176 124 G HA2 -0.366 3.594 3.960 0.000 0.000 0.253 124 G HA3 -0.366 3.594 3.960 0.000 0.000 0.253 124 G C 1.241 175.418 174.900 -1.205 0.000 0.979 124 G CA 0.559 45.174 45.100 -0.808 0.000 0.641 124 G HN 0.487 nan 8.290 nan 0.000 0.530 125 K N -0.354 119.779 120.400 -0.445 0.000 2.436 125 K HA 0.287 4.607 4.320 0.000 0.000 0.198 125 K C 0.550 177.105 176.600 -0.075 0.000 1.174 125 K CA 0.325 56.463 56.287 -0.247 0.000 0.951 125 K CB 0.381 32.842 32.500 -0.065 0.000 1.040 125 K HN 0.571 nan 8.250 nan 0.000 0.536 126 H N -0.130 119.193 119.070 0.423 0.000 2.589 126 H HA 0.291 4.847 4.556 0.001 0.000 0.351 126 H C -0.966 174.724 175.328 0.603 0.000 1.074 126 H CA -0.931 55.453 56.048 0.560 0.000 1.203 126 H CB 1.949 32.079 29.762 0.613 0.000 1.558 126 H HN -0.290 nan 8.280 nan 0.000 0.522 127 V N 4.537 124.742 119.914 0.486 0.000 2.415 127 V HA -0.008 4.112 4.120 0.000 0.000 0.267 127 V C 0.635 176.894 176.094 0.275 0.000 1.042 127 V CA -0.345 62.106 62.300 0.253 0.000 1.000 127 V CB 0.519 32.358 31.823 0.027 0.000 1.015 127 V HN 0.420 nan 8.190 nan 0.000 0.478 128 V N 7.241 127.227 119.914 0.121 0.000 2.555 128 V HA 0.222 4.342 4.120 0.000 0.000 0.286 128 V C 0.564 176.742 176.094 0.140 0.000 1.044 128 V CA 0.290 62.563 62.300 -0.045 0.000 1.026 128 V CB 0.638 32.320 31.823 -0.236 0.000 0.981 128 V HN 0.946 nan 8.190 nan 0.000 0.480 129 F N 1.713 121.617 119.950 -0.077 0.000 2.974 129 F HA 0.784 5.311 4.527 0.001 0.000 0.357 129 F C 0.437 176.078 175.800 -0.265 0.000 1.114 129 F CA 0.010 57.977 58.000 -0.055 0.000 1.099 129 F CB 0.091 39.032 39.000 -0.098 0.000 1.205 129 F HN 0.574 nan 8.300 nan 0.000 0.535 130 G N 0.564 108.843 108.800 -0.869 0.000 2.600 130 G HA2 0.550 4.510 3.960 0.000 0.000 0.293 130 G HA3 0.550 4.510 3.960 0.000 0.000 0.293 130 G C -2.270 172.166 174.900 -0.774 0.000 1.408 130 G CA -1.035 43.356 45.100 -1.181 0.000 0.782 130 G HN 0.213 nan 8.290 nan 0.000 0.482 131 K N -0.313 119.704 120.400 -0.637 0.000 2.542 131 K HA 0.532 4.852 4.320 0.000 0.000 0.259 131 K C -0.726 175.824 176.600 -0.083 0.000 0.932 131 K CA -0.684 55.478 56.287 -0.207 0.000 0.820 131 K CB 2.761 35.278 32.500 0.029 0.000 1.345 131 K HN 0.379 nan 8.250 nan 0.000 0.432 132 V N 4.661 124.572 119.914 -0.006 0.000 2.557 132 V HA -0.059 4.061 4.120 0.000 0.000 0.301 132 V C 1.209 177.225 176.094 -0.129 0.000 1.026 132 V CA 0.786 63.014 62.300 -0.119 0.000 1.137 132 V CB 1.006 32.764 31.823 -0.108 0.000 0.917 132 V HN 0.826 nan 8.190 nan 0.000 0.484 133 K N 3.417 123.704 120.400 -0.188 0.000 2.157 133 K HA 0.208 4.528 4.320 0.000 0.000 0.207 133 K C 0.558 177.089 176.600 -0.115 0.000 1.030 133 K CA 0.464 56.681 56.287 -0.116 0.000 0.965 133 K CB 0.333 32.773 32.500 -0.100 0.000 0.877 133 K HN 0.770 nan 8.250 nan 0.000 0.460 134 E N -0.914 119.193 120.200 -0.154 0.000 2.227 134 E HA 0.332 4.682 4.350 0.000 0.000 0.268 134 E C -0.711 175.797 176.600 -0.152 0.000 0.907 134 E CA -0.172 56.155 56.400 -0.121 0.000 0.786 134 E CB 1.886 31.531 29.700 -0.092 0.000 1.191 134 E HN 0.518 nan 8.360 nan 0.000 0.411 135 G N 2.071 110.811 108.800 -0.100 0.000 2.164 135 G HA2 -0.253 3.707 3.960 0.000 0.000 0.212 135 G HA3 -0.253 3.707 3.960 0.000 0.000 0.212 135 G C 0.520 175.373 174.900 -0.077 0.000 1.031 135 G CA 0.340 45.391 45.100 -0.083 0.000 0.730 135 G HN 0.474 nan 8.290 nan 0.000 0.501 136 M N 1.661 121.222 119.600 -0.065 0.000 2.229 136 M HA -0.002 4.478 4.480 0.000 0.000 0.264 136 M C 2.450 178.738 176.300 -0.020 0.000 1.063 136 M CA 2.223 57.499 55.300 -0.040 0.000 1.114 136 M CB -0.461 32.122 32.600 -0.028 0.000 1.387 136 M HN 0.576 nan 8.290 nan 0.000 0.420 137 N N 0.416 119.104 118.700 -0.019 0.000 2.223 137 N HA -0.181 4.559 4.740 0.000 0.000 0.185 137 N C 1.448 176.957 175.510 -0.001 0.000 1.016 137 N CA 1.641 54.685 53.050 -0.009 0.000 0.863 137 N CB -0.761 37.721 38.487 -0.008 0.000 0.983 137 N HN 0.336 nan 8.380 nan 0.000 0.429 138 I N 1.174 121.742 120.570 -0.002 0.000 2.252 138 I HA -0.112 4.058 4.170 0.000 0.000 0.245 138 I C 2.448 178.571 176.117 0.011 0.000 1.102 138 I CA 0.447 61.756 61.300 0.014 0.000 1.385 138 I CB -1.138 36.872 38.000 0.017 0.000 1.064 138 I HN -0.036 nan 8.210 nan 0.000 0.414 139 V N 1.006 120.917 119.914 -0.004 0.000 2.343 139 V HA -0.245 3.875 4.120 0.000 0.000 0.247 139 V C 2.422 178.513 176.094 -0.004 0.000 1.051 139 V CA 1.648 63.943 62.300 -0.009 0.000 1.036 139 V CB -0.747 31.083 31.823 0.012 0.000 0.654 139 V HN 0.402 nan 8.190 nan 0.000 0.451 140 E N 0.226 120.426 120.200 -0.001 0.000 2.153 140 E HA -0.172 4.178 4.350 0.000 0.000 0.194 140 E C 2.264 178.850 176.600 -0.023 0.000 0.988 140 E CA 1.230 57.626 56.400 -0.007 0.000 0.811 140 E CB -0.303 29.393 29.700 -0.007 0.000 0.746 140 E HN 0.624 nan 8.360 nan 0.000 0.466 141 A N 0.655 123.472 122.820 -0.006 0.000 1.929 141 A HA -0.134 4.186 4.320 0.000 0.000 0.216 141 A C 2.092 179.711 177.584 0.058 0.000 1.176 141 A CA 1.009 53.046 52.037 0.000 0.000 0.628 141 A CB -0.311 18.725 19.000 0.061 0.000 0.816 141 A HN 0.123 nan 8.150 nan 0.000 0.444 142 M N -0.944 118.716 119.600 0.098 0.000 2.117 142 M HA -0.173 4.307 4.480 0.000 0.000 0.262 142 M C 2.135 178.505 176.300 0.117 0.000 1.065 142 M CA 1.878 57.271 55.300 0.155 0.000 1.114 142 M CB -0.329 32.240 32.600 -0.051 0.000 1.361 142 M HN 0.587 nan 8.290 nan 0.000 0.408 143 E N 0.470 120.680 120.200 0.017 0.000 2.160 143 E HA -0.224 4.126 4.350 0.000 0.000 0.195 143 E C 1.956 178.537 176.600 -0.032 0.000 0.991 143 E CA 1.199 57.601 56.400 0.004 0.000 0.810 143 E CB 0.080 29.780 29.700 0.001 0.000 0.742 143 E HN 0.424 nan 8.360 nan 0.000 0.466 144 R N -0.844 119.567 120.500 -0.149 0.000 2.237 144 R HA -0.085 4.256 4.340 0.000 0.000 0.219 144 R C 1.294 177.398 176.300 -0.328 0.000 1.080 144 R CA 0.705 56.636 56.100 -0.281 0.000 0.995 144 R CB -0.015 30.028 30.300 -0.429 0.000 0.875 144 R HN 0.192 nan 8.270 nan 0.000 0.462 145 F N -0.450 119.504 119.950 0.006 0.000 2.797 145 F HA 0.208 4.736 4.527 0.002 0.000 0.302 145 F C 1.589 177.401 175.800 0.019 0.000 1.130 145 F CA -0.147 57.860 58.000 0.012 0.000 1.387 145 F CB -0.061 38.944 39.000 0.010 0.000 1.107 145 F HN -0.055 nan 8.300 nan 0.000 0.577 146 G N -0.399 108.481 108.800 0.133 0.000 2.537 146 G HA2 0.532 4.492 3.960 0.000 0.000 0.297 146 G HA3 0.532 4.492 3.960 0.000 0.000 0.297 146 G C -0.525 174.420 174.900 0.074 0.000 1.310 146 G CA -0.073 45.088 45.100 0.101 0.000 1.027 146 G HN 0.203 nan 8.290 nan 0.000 0.505 147 S N -2.175 113.567 115.700 0.069 0.000 2.671 147 S HA 0.435 4.905 4.470 0.000 0.000 0.277 147 S C 0.871 175.507 174.600 0.059 0.000 1.165 147 S CA -0.804 57.430 58.200 0.056 0.000 0.822 147 S CB 1.991 65.223 63.200 0.054 0.000 1.150 147 S HN 0.526 nan 8.310 nan 0.000 0.479 148 R N 1.082 121.610 120.500 0.046 0.000 2.103 148 R HA -0.143 4.197 4.340 0.000 0.000 0.242 148 R C 1.546 177.875 176.300 0.048 0.000 1.142 148 R CA 2.106 58.231 56.100 0.042 0.000 0.960 148 R CB -0.512 29.800 30.300 0.021 0.000 0.858 148 R HN 0.833 nan 8.270 nan 0.000 0.439 149 N N -1.149 117.579 118.700 0.046 0.000 2.336 149 N HA 0.012 4.752 4.740 0.000 0.000 0.189 149 N C 0.999 176.546 175.510 0.063 0.000 1.113 149 N CA 1.146 54.225 53.050 0.048 0.000 0.858 149 N CB 0.880 39.389 38.487 0.038 0.000 0.970 149 N HN 0.306 nan 8.380 nan 0.000 0.471 150 G N 0.113 108.955 108.800 0.069 0.000 2.232 150 G HA2 -0.301 3.659 3.960 0.000 0.000 0.226 150 G HA3 -0.301 3.659 3.960 0.000 0.000 0.226 150 G C -0.059 174.881 174.900 0.067 0.000 0.996 150 G CA 0.113 45.253 45.100 0.067 0.000 0.626 150 G HN 0.588 nan 8.290 nan 0.000 0.509 151 K N 2.264 122.706 120.400 0.070 0.000 2.448 151 K HA 0.428 4.748 4.320 0.000 0.000 0.278 151 K C 0.868 177.518 176.600 0.084 0.000 1.009 151 K CA 0.737 57.069 56.287 0.076 0.000 0.995 151 K CB 0.226 32.766 32.500 0.065 0.000 0.917 151 K HN 0.386 nan 8.250 nan 0.000 0.481 152 T N 0.341 114.950 114.554 0.093 0.000 2.837 152 T HA 0.123 4.473 4.350 0.000 0.000 0.285 152 T C 1.121 175.883 174.700 0.103 0.000 0.984 152 T CA -0.504 61.663 62.100 0.112 0.000 1.049 152 T CB 1.620 70.556 68.868 0.113 0.000 0.947 152 T HN 0.571 nan 8.240 nan 0.000 0.472 153 S N 1.807 117.592 115.700 0.142 0.000 2.453 153 S HA 0.112 4.582 4.470 0.000 0.000 0.231 153 S C 0.492 175.141 174.600 0.083 0.000 1.005 153 S CA 0.186 58.463 58.200 0.128 0.000 0.949 153 S CB -0.372 62.935 63.200 0.177 0.000 0.774 153 S HN 0.764 nan 8.310 nan 0.000 0.510 154 K N 0.362 120.781 120.400 0.031 0.000 2.482 154 K HA 0.454 4.774 4.320 0.000 0.000 0.257 154 K C -1.285 175.256 176.600 -0.099 0.000 0.969 154 K CA -0.803 55.420 56.287 -0.107 0.000 0.842 154 K CB 1.631 33.916 32.500 -0.358 0.000 1.359 154 K HN -0.112 nan 8.250 nan 0.000 0.441 155 K N 2.556 122.903 120.400 -0.088 0.000 2.307 155 K HA 0.126 4.446 4.320 0.000 0.000 0.285 155 K C -0.571 175.994 176.600 -0.059 0.000 1.073 155 K CA -0.039 56.224 56.287 -0.041 0.000 0.996 155 K CB 0.122 32.604 32.500 -0.030 0.000 0.994 155 K HN 0.319 nan 8.250 nan 0.000 0.452 156 I N 3.763 124.335 120.570 0.004 0.000 2.312 156 I HA 0.163 4.333 4.170 0.000 0.000 0.291 156 I C 0.425 176.646 176.117 0.174 0.000 1.031 156 I CA -0.086 61.239 61.300 0.043 0.000 1.293 156 I CB 0.957 38.990 38.000 0.056 0.000 1.403 156 I HN 0.505 nan 8.210 nan 0.000 0.484 157 T N 6.990 121.628 114.554 0.141 0.000 2.900 157 T HA 0.608 4.958 4.350 0.000 0.000 0.295 157 T C 0.003 174.795 174.700 0.155 0.000 1.044 157 T CA -0.437 61.749 62.100 0.142 0.000 0.995 157 T CB 1.727 70.632 68.868 0.063 0.000 1.072 157 T HN 0.277 nan 8.240 nan 0.000 0.473 158 I N 3.530 124.157 120.570 0.096 0.000 2.256 158 I HA 0.274 4.445 4.170 0.000 0.000 0.294 158 I C 1.484 177.614 176.117 0.023 0.000 1.127 158 I CA -0.421 60.886 61.300 0.012 0.000 1.247 158 I CB 0.876 38.725 38.000 -0.251 0.000 1.460 158 I HN 0.792 nan 8.210 nan 0.000 0.511 159 A N 4.219 127.079 122.820 0.067 0.000 1.902 159 A HA -0.115 4.205 4.320 0.000 0.000 0.217 159 A C 0.777 178.405 177.584 0.073 0.000 1.181 159 A CA 1.496 53.572 52.037 0.065 0.000 0.623 159 A CB -0.089 18.957 19.000 0.076 0.000 0.818 159 A HN 0.651 nan 8.150 nan 0.000 0.443 160 D N -3.120 117.347 120.400 0.113 0.000 2.661 160 D HA 0.526 5.166 4.640 0.000 0.000 0.228 160 D C -1.169 175.203 176.300 0.120 0.000 1.210 160 D CA 0.101 54.184 54.000 0.137 0.000 0.826 160 D CB 1.916 42.856 40.800 0.233 0.000 1.542 160 D HN 0.541 nan 8.370 nan 0.000 0.447 161 C N 0.638 119.899 119.300 -0.065 0.000 3.285 161 C HA 1.118 5.578 4.460 0.000 0.000 0.325 161 C C 0.140 174.705 174.990 -0.709 0.000 1.304 161 C CA -0.061 58.690 59.018 -0.446 0.000 1.319 161 C CB 1.144 28.855 27.740 -0.049 0.000 1.640 161 C HN 0.819 nan 8.230 nan 0.000 0.477 162 G N 0.296 108.363 108.800 -1.221 0.000 2.348 162 G HA2 0.518 4.478 3.960 0.000 0.000 0.296 162 G HA3 0.518 4.478 3.960 0.000 0.000 0.296 162 G C -2.339 172.393 174.900 -0.279 0.000 1.258 162 G CA -0.428 44.353 45.100 -0.532 0.000 0.868 162 G HN 1.077 nan 8.290 nan 0.000 0.488 163 Q N -0.330 119.501 119.800 0.051 0.000 2.293 163 Q HA 0.648 4.988 4.340 0.000 0.000 0.261 163 Q C 0.247 176.394 176.000 0.245 0.000 0.960 163 Q CA -0.649 55.231 55.803 0.129 0.000 0.882 163 Q CB 1.602 30.374 28.738 0.056 0.000 1.275 163 Q HN 0.437 nan 8.270 nan 0.000 0.445 164 L N 1.844 123.211 121.223 0.241 0.000 2.221 164 L HA 0.334 4.674 4.340 0.000 0.000 0.202 164 L C 0.964 177.887 176.870 0.088 0.000 1.074 164 L CA 0.553 55.492 54.840 0.166 0.000 0.795 164 L CB 0.317 42.462 42.059 0.142 0.000 0.960 164 L HN 0.683 nan 8.230 nan 0.000 0.458 165 E N 0.000 120.246 120.200 0.077 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.429 56.400 0.049 0.000 0.976 165 E CB 0.000 29.723 29.700 0.038 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440