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 2jhe_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRLEVFCEDR LGLTRELLDL LVLRGIDLRG IEIDPIGRIY LNFAELEFES DATA SEQUENCE FSSLMAEIRR IAGVTDVRTV PWMPSEREHL ALSALLEALP EPVLSVDMKS DATA SEQUENCE KVDMANPASC QLFGQKLDRL RNHTAAQLIN GFNFLRWLES EPQDSHNEHV DATA SEQUENCE VINGQNFLME ITPVYLQDEN DQHVLTXAVV MLRSTIRMGR 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 0.000 175.896 176.300 -0.673 0.000 1.140 1 M CA 0.000 55.019 55.300 -0.469 0.000 0.988 1 M CB 0.000 32.321 32.600 -0.465 0.000 1.302 2 R N 3.644 123.893 120.500 -0.420 0.000 2.575 2 R HA 0.793 5.133 4.340 -0.000 0.000 0.293 2 R C -1.624 174.597 176.300 -0.131 0.000 0.983 2 R CA -0.836 55.093 56.100 -0.284 0.000 0.887 2 R CB 2.169 32.401 30.300 -0.114 0.000 1.184 2 R HN 0.620 nan 8.270 nan 0.000 0.445 3 L N 1.637 122.838 121.223 -0.036 0.000 2.334 3 L HA 0.460 4.800 4.340 -0.000 0.000 0.276 3 L C -0.167 176.679 176.870 -0.039 0.000 1.014 3 L CA -0.711 54.149 54.840 0.033 0.000 0.815 3 L CB 2.114 44.257 42.059 0.140 0.000 1.268 3 L HN 0.625 nan 8.230 nan 0.000 0.428 4 E N 2.274 122.394 120.200 -0.134 0.000 2.113 4 E HA 0.458 4.808 4.350 -0.000 0.000 0.273 4 E C -1.592 174.780 176.600 -0.379 0.000 0.924 4 E CA -0.620 55.477 56.400 -0.504 0.000 0.764 4 E CB 1.679 31.063 29.700 -0.527 0.000 1.104 4 E HN 0.304 nan 8.360 nan 0.000 0.406 5 V N 5.426 125.074 119.914 -0.443 0.000 2.435 5 V HA 0.372 4.492 4.120 -0.000 0.000 0.290 5 V C -0.597 175.287 176.094 -0.350 0.000 1.030 5 V CA -0.640 61.532 62.300 -0.213 0.000 0.881 5 V CB 0.693 32.456 31.823 -0.100 0.000 0.983 5 V HN 0.563 nan 8.190 nan 0.000 0.445 6 F N 4.116 124.015 119.950 -0.084 0.000 2.415 6 F HA 0.700 5.227 4.527 -0.000 0.000 0.348 6 F C 0.367 176.145 175.800 -0.035 0.000 1.119 6 F CA -0.611 57.354 58.000 -0.060 0.000 1.069 6 F CB 1.452 40.425 39.000 -0.044 0.000 1.124 6 F HN 0.713 nan 8.300 nan 0.000 0.472 7 C N 1.165 120.528 119.300 0.104 0.000 3.181 7 C HA 0.531 4.991 4.460 -0.000 0.000 0.362 7 C C -0.626 174.390 174.990 0.044 0.000 1.125 7 C CA -1.200 57.851 59.018 0.056 0.000 1.265 7 C CB 0.773 28.523 27.740 0.015 0.000 1.632 7 C HN 0.958 nan 8.230 nan 0.000 0.525 8 E N 1.746 121.970 120.200 0.039 0.000 2.366 8 E HA 0.215 4.565 4.350 -0.000 0.000 0.266 8 E C -0.011 176.602 176.600 0.021 0.000 1.015 8 E CA 0.173 56.591 56.400 0.030 0.000 0.906 8 E CB 0.556 30.272 29.700 0.026 0.000 0.979 8 E HN 0.735 nan 8.360 nan 0.000 0.443 9 D N 3.322 123.733 120.400 0.018 0.000 2.488 9 D HA -0.013 4.627 4.640 -0.000 0.000 0.238 9 D C -0.598 175.710 176.300 0.012 0.000 1.138 9 D CA 0.651 54.659 54.000 0.013 0.000 0.873 9 D CB 0.449 41.258 40.800 0.015 0.000 1.183 9 D HN 0.526 nan 8.370 nan 0.000 0.458 10 R N 2.274 122.780 120.500 0.010 0.000 2.663 10 R HA 0.282 4.622 4.340 -0.000 0.000 0.267 10 R C 0.035 176.340 176.300 0.008 0.000 1.038 10 R CA -0.944 55.162 56.100 0.009 0.000 0.886 10 R CB 0.328 30.634 30.300 0.009 0.000 1.249 10 R HN 0.322 nan 8.270 nan 0.000 0.463 11 L N 0.855 122.083 121.223 0.008 0.000 2.131 11 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 11 L C 2.139 179.014 176.870 0.007 0.000 1.092 11 L CA 1.914 56.759 54.840 0.008 0.000 0.759 11 L CB -0.431 41.633 42.059 0.008 0.000 0.903 11 L HN 1.056 nan 8.230 nan 0.000 0.435 12 G N -0.493 108.311 108.800 0.006 0.000 2.572 12 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 12 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 12 G C 1.634 176.537 174.900 0.004 0.000 1.133 12 G CA -0.098 45.005 45.100 0.005 0.000 0.791 12 G HN 0.192 nan 8.290 nan 0.000 0.538 13 L N 0.615 121.841 121.223 0.004 0.000 2.079 13 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 13 L C 3.022 179.894 176.870 0.003 0.000 1.081 13 L CA 1.708 56.550 54.840 0.003 0.000 0.752 13 L CB -0.401 41.659 42.059 0.002 0.000 0.896 13 L HN 0.222 nan 8.230 nan 0.000 0.433 14 T N -1.135 113.423 114.554 0.007 0.000 2.746 14 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 14 T C 1.971 176.676 174.700 0.009 0.000 1.039 14 T CA 1.238 63.345 62.100 0.011 0.000 1.142 14 T CB -0.197 68.680 68.868 0.016 0.000 0.866 14 T HN 0.318 nan 8.240 nan 0.000 0.444 15 R N 1.025 121.529 120.500 0.005 0.000 2.090 15 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 15 R C 2.076 178.374 176.300 -0.003 0.000 1.110 15 R CA 1.338 57.439 56.100 0.002 0.000 0.973 15 R CB -0.101 30.200 30.300 0.002 0.000 0.869 15 R HN 0.467 nan 8.270 nan 0.000 0.440 16 E N 0.375 120.573 120.200 -0.003 0.000 2.110 16 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 16 E C 2.023 178.615 176.600 -0.012 0.000 0.988 16 E CA 1.157 57.553 56.400 -0.007 0.000 0.804 16 E CB 0.024 29.721 29.700 -0.004 0.000 0.745 16 E HN 0.324 nan 8.360 nan 0.000 0.458 17 L N 0.176 121.393 121.223 -0.009 0.000 2.095 17 L HA -0.130 4.210 4.340 -0.000 0.000 0.204 17 L C 2.298 179.152 176.870 -0.028 0.000 1.080 17 L CA 0.175 55.006 54.840 -0.015 0.000 0.759 17 L CB -0.218 41.841 42.059 -0.001 0.000 0.914 17 L HN 0.206 nan 8.230 nan 0.000 0.439 18 L N 0.198 121.411 121.223 -0.016 0.000 2.042 18 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 18 L C 2.092 178.940 176.870 -0.036 0.000 1.076 18 L CA 1.843 56.671 54.840 -0.021 0.000 0.749 18 L CB -0.961 41.096 42.059 -0.003 0.000 0.893 18 L HN 0.242 nan 8.230 nan 0.000 0.432 19 D N -0.572 119.811 120.400 -0.028 0.000 2.133 19 D HA -0.230 4.410 4.640 -0.000 0.000 0.192 19 D C 2.220 178.492 176.300 -0.046 0.000 1.001 19 D CA 1.243 55.224 54.000 -0.031 0.000 0.844 19 D CB -0.207 40.580 40.800 -0.022 0.000 0.944 19 D HN 0.201 nan 8.370 nan 0.000 0.447 20 L N 0.291 121.481 121.223 -0.055 0.000 2.191 20 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 20 L C 2.397 179.198 176.870 -0.115 0.000 1.103 20 L CA 1.003 55.799 54.840 -0.073 0.000 0.769 20 L CB -0.788 41.229 42.059 -0.070 0.000 0.908 20 L HN 0.110 nan 8.230 nan 0.000 0.438 21 L N -2.357 118.783 121.223 -0.139 0.000 2.068 21 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 21 L C 2.405 179.197 176.870 -0.131 0.000 1.076 21 L CA 0.434 55.153 54.840 -0.202 0.000 0.753 21 L CB -0.707 41.215 42.059 -0.228 0.000 0.910 21 L HN -0.025 nan 8.230 nan 0.000 0.439 22 V N 0.465 120.330 119.914 -0.082 0.000 2.392 22 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 22 V C 2.321 178.386 176.094 -0.049 0.000 1.059 22 V CA 1.599 63.867 62.300 -0.053 0.000 1.051 22 V CB -0.442 31.361 31.823 -0.034 0.000 0.658 22 V HN 0.362 nan 8.190 nan 0.000 0.455 23 L N -0.708 120.484 121.223 -0.051 0.000 2.549 23 L HA -0.031 4.309 4.340 -0.000 0.000 0.229 23 L C 2.113 178.955 176.870 -0.046 0.000 1.158 23 L CA 1.072 55.887 54.840 -0.042 0.000 0.842 23 L CB -0.277 41.759 42.059 -0.038 0.000 0.952 23 L HN 0.237 nan 8.230 nan 0.000 0.452 24 R N -0.822 119.641 120.500 -0.063 0.000 2.543 24 R HA 0.218 4.558 4.340 -0.000 0.000 0.323 24 R C 1.081 177.350 176.300 -0.052 0.000 1.002 24 R CA 0.450 56.514 56.100 -0.060 0.000 1.106 24 R CB 0.857 31.108 30.300 -0.081 0.000 1.280 24 R HN 0.217 nan 8.270 nan 0.000 0.549 25 G N 1.683 110.455 108.800 -0.047 0.000 2.179 25 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 25 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 25 G C 0.133 175.014 174.900 -0.033 0.000 1.010 25 G CA -0.017 45.064 45.100 -0.032 0.000 0.736 25 G HN 0.271 nan 8.290 nan 0.000 0.513 26 I N 1.182 121.713 120.570 -0.064 0.000 2.371 26 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 26 I C -0.276 175.823 176.117 -0.029 0.000 1.028 26 I CA -0.556 60.701 61.300 -0.071 0.000 1.345 26 I CB 0.760 38.625 38.000 -0.225 0.000 1.407 26 I HN -0.043 nan 8.210 nan 0.000 0.501 27 D N 7.152 127.571 120.400 0.032 0.000 2.336 27 D HA 0.166 4.806 4.640 -0.000 0.000 0.249 27 D C -0.087 176.279 176.300 0.110 0.000 1.213 27 D CA -0.394 53.638 54.000 0.054 0.000 0.870 27 D CB 1.360 42.191 40.800 0.053 0.000 1.076 27 D HN 0.213 nan 8.370 nan 0.000 0.483 28 L N 3.512 124.788 121.223 0.089 0.000 2.540 28 L HA -0.068 4.272 4.340 -0.000 0.000 0.276 28 L C 1.441 178.377 176.870 0.109 0.000 1.212 28 L CA 0.756 55.671 54.840 0.125 0.000 0.893 28 L CB 0.341 42.447 42.059 0.078 0.000 1.138 28 L HN 0.334 nan 8.230 nan 0.000 0.491 29 R N 3.310 123.884 120.500 0.122 0.000 2.142 29 R HA 0.429 4.769 4.340 -0.000 0.000 0.204 29 R C 0.375 176.715 176.300 0.068 0.000 1.059 29 R CA 0.319 56.466 56.100 0.078 0.000 1.055 29 R CB 0.210 30.548 30.300 0.064 0.000 0.976 29 R HN 0.767 nan 8.270 nan 0.000 0.483 30 G N 1.220 110.068 108.800 0.081 0.000 2.673 30 G HA2 0.482 4.442 3.960 -0.000 0.000 0.292 30 G HA3 0.482 4.442 3.960 -0.000 0.000 0.292 30 G C -1.825 173.129 174.900 0.090 0.000 1.450 30 G CA -0.704 44.438 45.100 0.070 0.000 0.837 30 G HN 0.122 nan 8.290 nan 0.000 0.505 31 I N -1.680 118.938 120.570 0.080 0.000 2.689 31 I HA 0.868 5.038 4.170 -0.000 0.000 0.299 31 I C -0.883 175.283 176.117 0.083 0.000 1.059 31 I CA -0.865 60.492 61.300 0.095 0.000 1.055 31 I CB 2.420 40.472 38.000 0.087 0.000 1.243 31 I HN 0.475 nan 8.210 nan 0.000 0.425 32 E N 6.237 126.507 120.200 0.117 0.000 2.199 32 E HA 0.545 4.895 4.350 -0.000 0.000 0.265 32 E C -1.430 175.258 176.600 0.147 0.000 0.882 32 E CA -0.595 55.864 56.400 0.099 0.000 0.759 32 E CB 2.352 32.077 29.700 0.041 0.000 1.148 32 E HN 0.513 nan 8.360 nan 0.000 0.412 33 I N 2.168 122.792 120.570 0.090 0.000 2.354 33 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 33 I C -0.319 175.839 176.117 0.068 0.000 0.989 33 I CA -0.409 60.935 61.300 0.073 0.000 1.188 33 I CB 1.209 39.233 38.000 0.040 0.000 1.342 33 I HN 0.355 nan 8.210 nan 0.000 0.457 34 D N 8.060 128.503 120.400 0.072 0.000 2.349 34 D HA 0.327 4.967 4.640 -0.000 0.000 0.232 34 D C -1.878 174.442 176.300 0.033 0.000 1.071 34 D CA -2.046 51.990 54.000 0.061 0.000 0.832 34 D CB 2.341 43.198 40.800 0.094 0.000 1.086 34 D HN 0.161 nan 8.370 nan 0.000 0.504 35 P HA -0.101 nan 4.420 nan 0.000 0.221 35 P C 1.438 178.753 177.300 0.024 0.000 1.145 35 P CA 0.789 63.902 63.100 0.023 0.000 0.795 35 P CB 0.079 31.792 31.700 0.022 0.000 0.775 36 I N -1.934 118.654 120.570 0.030 0.000 3.251 36 I HA 0.403 4.573 4.170 -0.000 0.000 0.277 36 I C 1.530 177.669 176.117 0.037 0.000 1.268 36 I CA 1.200 62.522 61.300 0.036 0.000 1.449 36 I CB -1.333 36.693 38.000 0.044 0.000 1.083 36 I HN 0.201 nan 8.210 nan 0.000 0.464 37 G N -0.076 108.736 108.800 0.018 0.000 2.157 37 G HA2 0.069 4.029 3.960 -0.000 0.000 0.114 37 G HA3 0.069 4.029 3.960 -0.000 0.000 0.114 37 G C -0.101 174.757 174.900 -0.071 0.000 1.041 37 G CA -0.265 44.838 45.100 0.005 0.000 0.714 37 G HN 0.632 nan 8.290 nan 0.000 0.492 38 R N -0.091 120.340 120.500 -0.114 0.000 2.439 38 R HA 0.750 5.090 4.340 -0.000 0.000 0.310 38 R C -0.114 176.059 176.300 -0.211 0.000 0.955 38 R CA -0.436 55.480 56.100 -0.307 0.000 0.853 38 R CB 1.562 31.676 30.300 -0.310 0.000 1.171 38 R HN 0.248 nan 8.270 nan 0.000 0.449 39 I N 3.700 124.083 120.570 -0.312 0.000 2.378 39 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 39 I C -0.851 175.090 176.117 -0.294 0.000 0.992 39 I CA -0.852 60.352 61.300 -0.159 0.000 1.154 39 I CB 1.203 39.159 38.000 -0.073 0.000 1.315 39 I HN 0.468 nan 8.210 nan 0.000 0.448 40 Y N 6.368 126.641 120.300 -0.046 0.000 2.331 40 Y HA 0.564 5.114 4.550 -0.000 0.000 0.338 40 Y C -0.243 175.668 175.900 0.019 0.000 0.992 40 Y CA -0.608 57.477 58.100 -0.025 0.000 1.121 40 Y CB 1.438 39.885 38.460 -0.022 0.000 1.184 40 Y HN 0.284 nan 8.280 nan 0.000 0.469 41 L N 3.788 125.111 121.223 0.165 0.000 2.341 41 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 41 L C -0.632 176.314 176.870 0.126 0.000 1.005 41 L CA -0.843 54.116 54.840 0.198 0.000 0.818 41 L CB 1.625 43.874 42.059 0.317 0.000 1.259 41 L HN 0.572 nan 8.230 nan 0.000 0.418 42 N N 3.624 122.393 118.700 0.115 0.000 2.407 42 N HA 0.665 5.405 4.740 -0.000 0.000 0.277 42 N C -1.286 174.262 175.510 0.064 0.000 0.995 42 N CA -0.335 52.699 53.050 -0.027 0.000 0.903 42 N CB 1.046 39.541 38.487 0.013 0.000 1.218 42 N HN 0.390 nan 8.380 nan 0.000 0.487 43 F N 0.762 120.727 119.950 0.025 0.000 2.662 43 F HA 0.856 5.383 4.527 -0.000 0.000 0.312 43 F C -0.499 175.308 175.800 0.012 0.000 1.113 43 F CA -1.597 56.414 58.000 0.017 0.000 0.951 43 F CB 0.484 39.492 39.000 0.013 0.000 1.344 43 F HN 0.376 nan 8.300 nan 0.000 0.462 44 A N 0.344 123.319 122.820 0.257 0.000 2.351 44 A HA 0.589 4.909 4.320 -0.000 0.000 0.257 44 A C 0.448 178.137 177.584 0.174 0.000 1.087 44 A CA 0.081 52.201 52.037 0.139 0.000 0.798 44 A CB -0.560 18.502 19.000 0.103 0.000 1.033 44 A HN 1.800 nan 8.150 nan 0.000 0.488 45 E N -1.634 118.616 120.200 0.083 0.000 3.713 45 E HA 0.331 4.681 4.350 -0.000 0.000 0.301 45 E C -0.270 176.390 176.600 0.100 0.000 0.787 45 E CA 1.095 57.539 56.400 0.073 0.000 1.014 45 E CB -1.556 28.168 29.700 0.040 0.000 0.949 45 E HN 2.441 nan 8.360 nan 0.000 0.546 46 L N 0.572 121.855 121.223 0.100 0.000 2.370 46 L HA 0.993 5.332 4.340 -0.000 0.000 0.266 46 L C 0.859 177.761 176.870 0.054 0.000 1.002 46 L CA -0.255 54.644 54.840 0.098 0.000 0.818 46 L CB 0.556 42.715 42.059 0.167 0.000 1.325 46 L HN 1.682 nan 8.230 nan 0.000 0.418 47 E N 0.028 120.249 120.200 0.035 0.000 2.739 47 E HA 0.291 4.641 4.350 -0.000 0.000 0.278 47 E C 1.207 177.821 176.600 0.024 0.000 0.978 47 E CA 0.980 57.393 56.400 0.021 0.000 0.978 47 E CB -0.861 28.845 29.700 0.009 0.000 0.982 47 E HN 2.346 nan 8.360 nan 0.000 0.469 48 F N 0.119 120.079 119.950 0.017 0.000 2.354 48 F HA 0.080 4.606 4.527 -0.000 0.000 0.300 48 F C 1.534 177.344 175.800 0.018 0.000 1.052 48 F CA 2.437 60.446 58.000 0.016 0.000 1.425 48 F CB -0.484 38.522 39.000 0.010 0.000 1.095 48 F HN 0.863 nan 8.300 nan 0.000 0.560 49 E N -1.533 118.678 120.200 0.018 0.000 2.814 49 E HA 0.051 4.401 4.350 -0.000 0.000 0.198 49 E C 0.980 177.585 176.600 0.008 0.000 1.037 49 E CA 0.632 57.041 56.400 0.015 0.000 1.262 49 E CB -0.603 29.103 29.700 0.009 0.000 1.010 49 E HN 0.281 nan 8.360 nan 0.000 0.392 50 S N -0.370 115.334 115.700 0.008 0.000 2.372 50 S HA -0.261 4.208 4.470 -0.000 0.000 0.227 50 S C 2.163 176.763 174.600 0.001 0.000 1.044 50 S CA 2.242 60.437 58.200 -0.008 0.000 1.050 50 S CB -0.891 62.298 63.200 -0.019 0.000 0.901 50 S HN 0.523 nan 8.310 nan 0.000 0.447 51 F N 1.183 121.149 119.950 0.026 0.000 2.063 51 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 51 F C 2.975 178.792 175.800 0.030 0.000 1.109 51 F CA 2.086 60.114 58.000 0.046 0.000 1.212 51 F CB -1.493 37.542 39.000 0.059 0.000 0.973 51 F HN 0.441 nan 8.300 nan 0.000 0.480 52 S N -0.796 114.916 115.700 0.019 0.000 2.345 52 S HA -0.157 4.313 4.470 -0.000 0.000 0.219 52 S C 2.587 177.191 174.600 0.006 0.000 1.031 52 S CA 1.944 60.152 58.200 0.013 0.000 0.984 52 S CB -0.827 62.379 63.200 0.009 0.000 0.874 52 S HN 0.916 nan 8.310 nan 0.000 0.451 53 S N 1.528 117.227 115.700 -0.000 0.000 2.368 53 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 53 S C 1.943 176.536 174.600 -0.011 0.000 1.030 53 S CA 1.359 59.556 58.200 -0.006 0.000 0.999 53 S CB -0.791 62.403 63.200 -0.010 0.000 0.844 53 S HN 0.390 nan 8.310 nan 0.000 0.459 54 L N 1.207 122.420 121.223 -0.017 0.000 2.013 54 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 54 L C 2.553 179.419 176.870 -0.007 0.000 1.073 54 L CA 2.133 56.956 54.840 -0.028 0.000 0.753 54 L CB -0.680 41.350 42.059 -0.048 0.000 0.890 54 L HN 0.273 nan 8.230 nan 0.000 0.432 55 M N -0.453 119.154 119.600 0.013 0.000 2.067 55 M HA -0.165 4.315 4.480 -0.000 0.000 0.260 55 M C 2.510 178.819 176.300 0.015 0.000 1.069 55 M CA 2.005 57.319 55.300 0.024 0.000 1.117 55 M CB -1.921 30.698 32.600 0.031 0.000 1.334 55 M HN 0.463 nan 8.290 nan 0.000 0.407 56 A N -0.241 122.584 122.820 0.008 0.000 1.908 56 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 56 A C 2.174 179.759 177.584 0.001 0.000 1.181 56 A CA 2.177 54.217 52.037 0.004 0.000 0.627 56 A CB -0.848 18.153 19.000 0.001 0.000 0.818 56 A HN 0.610 nan 8.150 nan 0.000 0.445 57 E N -0.232 119.965 120.200 -0.004 0.000 2.047 57 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 57 E C 1.891 178.487 176.600 -0.005 0.000 0.987 57 E CA 1.174 57.569 56.400 -0.008 0.000 0.799 57 E CB -0.241 29.449 29.700 -0.017 0.000 0.752 57 E HN 0.659 nan 8.360 nan 0.000 0.449 58 I N 0.590 121.158 120.570 -0.003 0.000 2.118 58 I HA -0.356 3.814 4.170 -0.000 0.000 0.241 58 I C 2.643 178.768 176.117 0.013 0.000 1.070 58 I CA 1.482 62.785 61.300 0.005 0.000 1.327 58 I CB -0.382 37.627 38.000 0.014 0.000 1.034 58 I HN 0.119 nan 8.210 nan 0.000 0.405 59 R N 0.281 120.791 120.500 0.016 0.000 2.159 59 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 59 R C 2.313 178.620 176.300 0.011 0.000 1.131 59 R CA 1.010 57.120 56.100 0.017 0.000 0.982 59 R CB -0.256 30.053 30.300 0.015 0.000 0.868 59 R HN 0.348 nan 8.270 nan 0.000 0.453 60 R N 0.325 120.829 120.500 0.006 0.000 2.285 60 R HA 0.045 4.385 4.340 -0.000 0.000 0.213 60 R C 0.421 176.723 176.300 0.004 0.000 1.068 60 R CA 0.359 56.461 56.100 0.003 0.000 1.004 60 R CB -0.055 30.245 30.300 -0.000 0.000 0.873 60 R HN 0.162 nan 8.270 nan 0.000 0.467 61 I N 1.434 122.007 120.570 0.005 0.000 2.634 61 I HA 0.013 4.183 4.170 -0.000 0.000 0.284 61 I C 0.565 176.687 176.117 0.008 0.000 1.124 61 I CA -0.408 60.895 61.300 0.005 0.000 1.417 61 I CB 0.974 38.977 38.000 0.004 0.000 1.396 61 I HN 0.077 nan 8.210 nan 0.000 0.571 62 A N 4.901 127.725 122.820 0.007 0.000 2.492 62 A HA 0.449 4.769 4.320 -0.000 0.000 0.254 62 A C 1.009 178.600 177.584 0.011 0.000 1.091 62 A CA 0.371 52.413 52.037 0.008 0.000 0.768 62 A CB -0.267 18.736 19.000 0.006 0.000 1.028 62 A HN 1.227 nan 8.150 nan 0.000 0.498 63 G N 0.881 109.690 108.800 0.014 0.000 2.326 63 G HA2 0.061 4.021 3.960 -0.000 0.000 0.286 63 G HA3 0.061 4.021 3.960 -0.000 0.000 0.286 63 G C -0.308 174.608 174.900 0.026 0.000 1.096 63 G CA 0.153 45.265 45.100 0.019 0.000 1.003 63 G HN 1.626 nan 8.290 nan 0.000 0.503 64 V N 0.003 119.935 119.914 0.030 0.000 2.655 64 V HA 0.663 4.783 4.120 -0.000 0.000 0.301 64 V C 0.847 176.967 176.094 0.044 0.000 1.082 64 V CA 0.235 62.562 62.300 0.044 0.000 0.899 64 V CB 1.867 33.712 31.823 0.036 0.000 1.014 64 V HN 0.913 nan 8.190 nan 0.000 0.429 65 T N -0.672 113.919 114.554 0.062 0.000 2.969 65 T HA 0.330 4.680 4.350 -0.000 0.000 0.250 65 T C 0.143 174.848 174.700 0.009 0.000 1.021 65 T CA 0.328 62.444 62.100 0.028 0.000 1.003 65 T CB 0.659 69.536 68.868 0.015 0.000 1.040 65 T HN 0.533 nan 8.240 nan 0.000 0.492 66 D N -0.634 119.807 120.400 0.068 0.000 2.622 66 D HA 0.619 5.259 4.640 -0.000 0.000 0.255 66 D C -1.937 174.509 176.300 0.244 0.000 1.246 66 D CA -0.393 53.634 54.000 0.045 0.000 0.795 66 D CB 2.434 43.102 40.800 -0.220 0.000 1.369 66 D HN 0.069 nan 8.370 nan 0.000 0.425 67 V N 1.060 121.086 119.914 0.187 0.000 2.924 67 V HA 0.689 4.809 4.120 -0.000 0.000 0.300 67 V C -0.851 175.335 176.094 0.152 0.000 1.227 67 V CA -0.914 61.503 62.300 0.194 0.000 0.954 67 V CB 2.049 33.932 31.823 0.100 0.000 1.055 67 V HN 0.740 nan 8.190 nan 0.000 0.429 68 R N 0.663 121.265 120.500 0.170 0.000 2.739 68 R HA 0.793 5.133 4.340 -0.000 0.000 0.271 68 R C -0.618 175.732 176.300 0.083 0.000 1.010 68 R CA -0.726 55.444 56.100 0.117 0.000 0.897 68 R CB 1.777 32.160 30.300 0.138 0.000 1.236 68 R HN 0.649 nan 8.270 nan 0.000 0.466 69 T N -0.753 113.832 114.554 0.051 0.000 2.910 69 T HA 0.481 4.831 4.350 -0.000 0.000 0.293 69 T C -0.047 174.663 174.700 0.016 0.000 1.015 69 T CA -0.649 61.462 62.100 0.017 0.000 1.094 69 T CB 1.522 70.384 68.868 -0.011 0.000 0.968 69 T HN 0.329 nan 8.240 nan 0.000 0.521 70 V N 3.899 123.811 119.914 -0.003 0.000 2.876 70 V HA 0.448 4.568 4.120 -0.000 0.000 0.312 70 V C -1.799 174.235 176.094 -0.100 0.000 1.085 70 V CA -2.149 60.165 62.300 0.022 0.000 0.945 70 V CB 2.443 34.356 31.823 0.150 0.000 1.017 70 V HN 0.777 nan 8.190 nan 0.000 0.428 71 P HA 0.066 nan 4.420 nan 0.000 0.222 71 P C -0.851 176.013 177.300 -0.727 0.000 1.153 71 P CA 0.933 63.687 63.100 -0.576 0.000 0.798 71 P CB 0.188 31.474 31.700 -0.691 0.000 0.796 72 W N -1.479 119.824 121.300 0.004 0.000 3.274 72 W HA 0.362 5.022 4.660 0.001 0.000 0.327 72 W C -0.434 176.044 176.519 -0.069 0.000 1.172 72 W CA -1.131 56.196 57.345 -0.030 0.000 1.217 72 W CB 0.949 30.386 29.460 -0.039 0.000 1.376 72 W HN -0.366 nan 8.180 nan 0.000 0.507 73 M N 3.216 122.925 119.600 0.181 0.000 2.245 73 M HA 0.075 4.555 4.480 -0.000 0.000 0.344 73 M C -1.406 174.809 176.300 -0.142 0.000 1.170 73 M CA -2.043 53.226 55.300 -0.051 0.000 1.135 73 M CB 0.173 32.776 32.600 0.004 0.000 1.574 73 M HN 0.132 nan 8.290 nan 0.000 0.452 74 P HA -0.161 nan 4.420 nan 0.000 0.217 74 P C 1.374 178.577 177.300 -0.161 0.000 1.148 74 P CA 1.736 64.648 63.100 -0.314 0.000 0.828 74 P CB 0.017 31.461 31.700 -0.426 0.000 0.783 75 S N -0.989 114.633 115.700 -0.131 0.000 2.406 75 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 75 S C 1.844 176.410 174.600 -0.058 0.000 1.020 75 S CA 0.936 59.088 58.200 -0.081 0.000 0.965 75 S CB -0.964 62.197 63.200 -0.064 0.000 0.798 75 S HN 0.227 nan 8.310 nan 0.000 0.488 76 E N 0.823 120.998 120.200 -0.042 0.000 2.112 76 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 76 E C 2.410 178.843 176.600 -0.279 0.000 0.979 76 E CA 0.275 56.635 56.400 -0.067 0.000 0.814 76 E CB -0.119 29.637 29.700 0.092 0.000 0.762 76 E HN 0.282 nan 8.360 nan 0.000 0.460 77 R N 1.480 121.838 120.500 -0.236 0.000 2.082 77 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 77 R C 2.076 178.256 176.300 -0.200 0.000 1.136 77 R CA 1.562 57.492 56.100 -0.283 0.000 0.935 77 R CB -0.387 29.847 30.300 -0.110 0.000 0.842 77 R HN 0.230 nan 8.270 nan 0.000 0.430 78 E N -0.733 119.398 120.200 -0.115 0.000 2.097 78 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 78 E C 1.994 178.573 176.600 -0.035 0.000 1.000 78 E CA 1.543 57.901 56.400 -0.070 0.000 0.804 78 E CB -0.214 29.454 29.700 -0.054 0.000 0.740 78 E HN 0.350 nan 8.360 nan 0.000 0.454 79 H N 0.332 119.302 119.070 -0.168 0.000 2.289 79 H HA -0.167 4.389 4.556 -0.000 0.000 0.296 79 H C 1.891 177.103 175.328 -0.192 0.000 1.091 79 H CA 1.732 57.680 56.048 -0.166 0.000 1.274 79 H CB -0.315 29.338 29.762 -0.180 0.000 1.364 79 H HN 0.116 nan 8.280 nan 0.000 0.490 80 L N 0.322 121.351 121.223 -0.323 0.000 2.093 80 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 80 L C 2.891 179.613 176.870 -0.246 0.000 1.085 80 L CA 1.657 56.242 54.840 -0.427 0.000 0.755 80 L CB -1.558 40.150 42.059 -0.585 0.000 0.904 80 L HN 0.403 nan 8.230 nan 0.000 0.435 81 A N -0.483 122.230 122.820 -0.178 0.000 1.851 81 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 81 A C 2.331 179.868 177.584 -0.077 0.000 1.195 81 A CA 1.846 53.819 52.037 -0.108 0.000 0.622 81 A CB -0.970 17.982 19.000 -0.080 0.000 0.831 81 A HN 0.286 nan 8.150 nan 0.000 0.444 82 L N 0.346 121.536 121.223 -0.056 0.000 1.951 82 L HA -0.295 4.045 4.340 -0.000 0.000 0.222 82 L C 3.123 179.970 176.870 -0.037 0.000 1.078 82 L CA 2.746 57.568 54.840 -0.029 0.000 0.778 82 L CB -0.565 41.498 42.059 0.006 0.000 0.893 82 L HN 0.617 nan 8.230 nan 0.000 0.436 83 S N -0.751 114.921 115.700 -0.046 0.000 2.402 83 S HA -0.241 4.229 4.470 -0.000 0.000 0.233 83 S C 2.045 176.600 174.600 -0.076 0.000 1.030 83 S CA 1.145 59.307 58.200 -0.063 0.000 1.003 83 S CB -0.670 62.465 63.200 -0.109 0.000 0.813 83 S HN 0.419 nan 8.310 nan 0.000 0.477 84 A N 1.979 124.743 122.820 -0.093 0.000 1.898 84 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 84 A C 2.327 179.880 177.584 -0.052 0.000 1.181 84 A CA 1.353 53.344 52.037 -0.076 0.000 0.620 84 A CB -0.911 18.038 19.000 -0.084 0.000 0.819 84 A HN 0.648 nan 8.150 nan 0.000 0.442 85 L N -0.413 120.781 121.223 -0.048 0.000 2.017 85 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 85 L C 2.372 179.219 176.870 -0.038 0.000 1.073 85 L CA 1.678 56.496 54.840 -0.037 0.000 0.745 85 L CB -0.300 41.740 42.059 -0.032 0.000 0.894 85 L HN 0.420 nan 8.230 nan 0.000 0.432 86 L N 0.201 121.400 121.223 -0.041 0.000 2.046 86 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 86 L C 2.591 179.433 176.870 -0.047 0.000 1.077 86 L CA 1.757 56.568 54.840 -0.048 0.000 0.747 86 L CB -0.768 41.266 42.059 -0.042 0.000 0.896 86 L HN 0.465 nan 8.230 nan 0.000 0.432 87 E N 0.627 120.802 120.200 -0.041 0.000 2.516 87 E HA -0.099 4.251 4.350 -0.000 0.000 0.199 87 E C 1.806 178.389 176.600 -0.028 0.000 1.069 87 E CA 0.806 57.186 56.400 -0.034 0.000 0.876 87 E CB 0.067 29.746 29.700 -0.035 0.000 0.843 87 E HN 0.424 nan 8.360 nan 0.000 0.530 88 A N 1.222 124.025 122.820 -0.029 0.000 2.063 88 A HA 0.209 4.529 4.320 -0.000 0.000 0.211 88 A C 1.136 178.711 177.584 -0.015 0.000 1.177 88 A CA -0.357 51.668 52.037 -0.020 0.000 0.759 88 A CB -0.117 18.871 19.000 -0.019 0.000 0.857 88 A HN 0.234 nan 8.150 nan 0.000 0.468 89 L N 1.700 122.908 121.223 -0.026 0.000 2.700 89 L HA -0.008 4.332 4.340 -0.000 0.000 0.276 89 L C -1.115 175.755 176.870 0.001 0.000 1.200 89 L CA -0.835 53.990 54.840 -0.025 0.000 0.951 89 L CB 0.261 42.271 42.059 -0.082 0.000 1.226 89 L HN 0.270 nan 8.230 nan 0.000 0.489 90 P HA -0.078 nan 4.420 nan 0.000 0.225 90 P C 0.204 177.540 177.300 0.060 0.000 1.148 90 P CA 1.115 64.237 63.100 0.037 0.000 0.779 90 P CB 0.474 32.197 31.700 0.038 0.000 0.780 91 E N -0.279 119.984 120.200 0.105 0.000 2.320 91 E HA 0.402 4.752 4.350 -0.000 0.000 0.264 91 E C -2.694 173.983 176.600 0.129 0.000 0.923 91 E CA -2.924 53.567 56.400 0.152 0.000 0.796 91 E CB 1.327 31.168 29.700 0.235 0.000 1.262 91 E HN -0.098 nan 8.360 nan 0.000 0.428 92 P HA -0.007 nan 4.420 nan 0.000 0.263 92 P C -1.135 176.205 177.300 0.067 0.000 1.195 92 P CA 0.262 63.388 63.100 0.042 0.000 0.762 92 P CB 0.386 32.053 31.700 -0.056 0.000 0.799 93 V N 5.415 125.315 119.914 -0.024 0.000 2.419 93 V HA 0.349 4.469 4.120 -0.000 0.000 0.287 93 V C -0.000 176.077 176.094 -0.028 0.000 1.017 93 V CA -0.530 61.711 62.300 -0.099 0.000 0.844 93 V CB 1.075 32.765 31.823 -0.222 0.000 1.011 93 V HN 0.301 nan 8.190 nan 0.000 0.429 94 L N 3.101 124.326 121.223 0.003 0.000 2.279 94 L HA 1.070 5.410 4.340 -0.000 0.000 0.262 94 L C 0.112 176.982 176.870 -0.000 0.000 1.019 94 L CA -0.653 54.187 54.840 0.000 0.000 0.823 94 L CB 2.017 44.076 42.059 0.001 0.000 1.358 94 L HN 0.551 nan 8.230 nan 0.000 0.432 95 S N -0.252 115.444 115.700 -0.007 0.000 2.600 95 S HA 0.963 5.433 4.470 -0.000 0.000 0.300 95 S C -0.518 174.076 174.600 -0.010 0.000 1.087 95 S CA -0.134 58.070 58.200 0.006 0.000 0.965 95 S CB 1.852 65.056 63.200 0.007 0.000 1.089 95 S HN 1.717 nan 8.310 nan 0.000 0.496 96 V N -0.478 119.442 119.914 0.009 0.000 2.971 96 V HA 0.773 4.893 4.120 -0.000 0.000 0.309 96 V C -0.727 175.377 176.094 0.017 0.000 1.130 96 V CA -0.914 61.382 62.300 -0.007 0.000 0.964 96 V CB 1.330 33.139 31.823 -0.023 0.000 1.029 96 V HN 1.085 nan 8.190 nan 0.000 0.427 97 D N 3.802 124.201 120.400 -0.002 0.000 2.453 97 D HA 0.275 4.915 4.640 -0.000 0.000 0.282 97 D C 0.923 177.229 176.300 0.009 0.000 1.222 97 D CA -0.535 53.464 54.000 -0.002 0.000 1.079 97 D CB 0.355 41.146 40.800 -0.016 0.000 1.128 97 D HN 0.380 nan 8.370 nan 0.000 0.568 98 M N -1.363 118.233 119.600 -0.007 0.000 2.595 98 M HA 0.057 4.537 4.480 -0.000 0.000 0.248 98 M C 1.417 177.719 176.300 0.002 0.000 1.119 98 M CA 0.729 56.024 55.300 -0.007 0.000 1.079 98 M CB -0.720 31.859 32.600 -0.035 0.000 1.472 98 M HN 0.660 nan 8.290 nan 0.000 0.501 99 K N 0.564 120.963 120.400 -0.001 0.000 2.493 99 K HA 0.307 4.627 4.320 -0.000 0.000 0.207 99 K C 0.994 177.597 176.600 0.004 0.000 1.033 99 K CA 0.736 57.024 56.287 0.002 0.000 1.161 99 K CB -0.994 31.501 32.500 -0.009 0.000 0.873 99 K HN 0.510 nan 8.250 nan 0.000 0.491 100 S N -3.336 112.375 115.700 0.017 0.000 3.127 100 S HA -0.161 4.309 4.470 -0.000 0.000 0.281 100 S C 0.621 175.179 174.600 -0.071 0.000 1.293 100 S CA 1.812 60.010 58.200 -0.005 0.000 1.156 100 S CB -2.733 60.470 63.200 0.006 0.000 1.389 100 S HN 1.856 nan 8.310 nan 0.000 0.672 101 K N 1.564 121.934 120.400 -0.049 0.000 2.368 101 K HA 0.688 5.008 4.320 -0.000 0.000 0.282 101 K C 0.430 176.988 176.600 -0.068 0.000 1.035 101 K CA 0.264 56.514 56.287 -0.062 0.000 0.973 101 K CB 0.532 33.004 32.500 -0.047 0.000 0.957 101 K HN 1.103 nan 8.250 nan 0.000 0.474 102 V N 3.224 123.086 119.914 -0.087 0.000 2.557 102 V HA -0.047 4.073 4.120 -0.000 0.000 0.301 102 V C 1.027 177.088 176.094 -0.055 0.000 1.026 102 V CA 0.753 63.002 62.300 -0.086 0.000 1.137 102 V CB 1.009 32.769 31.823 -0.105 0.000 0.917 102 V HN 1.130 nan 8.190 nan 0.000 0.484 103 D N 3.676 124.051 120.400 -0.041 0.000 2.840 103 D HA 0.149 4.789 4.640 -0.000 0.000 0.277 103 D C 0.578 176.865 176.300 -0.022 0.000 1.066 103 D CA 0.437 54.420 54.000 -0.028 0.000 0.979 103 D CB 0.360 41.148 40.800 -0.021 0.000 1.157 103 D HN 0.460 nan 8.370 nan 0.000 0.466 104 M N 0.351 119.940 119.600 -0.018 0.000 2.508 104 M HA 0.651 5.131 4.480 -0.000 0.000 0.327 104 M C -1.547 174.744 176.300 -0.014 0.000 1.160 104 M CA -0.545 54.747 55.300 -0.014 0.000 0.980 104 M CB 2.473 35.068 32.600 -0.009 0.000 1.693 104 M HN 0.104 nan 8.290 nan 0.000 0.452 105 A N 2.953 125.768 122.820 -0.008 0.000 2.456 105 A HA 0.556 4.876 4.320 -0.000 0.000 0.288 105 A C -1.122 176.466 177.584 0.007 0.000 1.042 105 A CA -1.012 51.028 52.037 0.005 0.000 0.738 105 A CB 0.749 19.757 19.000 0.013 0.000 1.266 105 A HN 0.846 nan 8.150 nan 0.000 0.407 106 N N 2.621 121.322 118.700 0.003 0.000 2.381 106 N HA 0.313 5.053 4.740 -0.000 0.000 0.254 106 N C -2.138 173.377 175.510 0.009 0.000 1.264 106 N CA -1.595 51.452 53.050 -0.006 0.000 0.942 106 N CB 0.046 38.518 38.487 -0.026 0.000 1.190 106 N HN 0.144 nan 8.380 nan 0.000 0.495 107 P HA -0.066 nan 4.420 nan 0.000 0.219 107 P C 0.879 178.187 177.300 0.012 0.000 1.146 107 P CA 2.011 65.116 63.100 0.009 0.000 0.808 107 P CB -0.065 31.636 31.700 0.002 0.000 0.779 108 A N -0.834 121.991 122.820 0.008 0.000 1.929 108 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 108 A C 2.340 179.917 177.584 -0.012 0.000 1.176 108 A CA 1.698 53.735 52.037 0.001 0.000 0.628 108 A CB -1.383 17.623 19.000 0.010 0.000 0.816 108 A HN 0.094 nan 8.150 nan 0.000 0.444 109 S N -0.473 115.244 115.700 0.029 0.000 2.365 109 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 109 S C 1.942 176.648 174.600 0.177 0.000 1.039 109 S CA 1.691 59.963 58.200 0.120 0.000 1.033 109 S CB -0.738 62.567 63.200 0.175 0.000 0.887 109 S HN 0.742 nan 8.310 nan 0.000 0.447 110 C N 0.844 120.210 119.300 0.111 0.000 2.440 110 C HA -0.019 4.441 4.460 -0.000 0.000 0.278 110 C C 2.806 177.835 174.990 0.065 0.000 1.295 110 C CA 0.527 59.609 59.018 0.107 0.000 1.738 110 C CB -1.297 26.481 27.740 0.064 0.000 1.987 110 C HN 0.592 nan 8.230 nan 0.000 0.492 111 Q N 0.850 120.662 119.800 0.019 0.000 2.061 111 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 111 Q C 2.074 178.044 176.000 -0.049 0.000 0.984 111 Q CA 1.698 57.497 55.803 -0.007 0.000 0.846 111 Q CB -0.457 28.274 28.738 -0.012 0.000 0.902 111 Q HN 0.577 nan 8.270 nan 0.000 0.421 112 L N -0.827 120.308 121.223 -0.147 0.000 2.093 112 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 112 L C 1.449 178.082 176.870 -0.394 0.000 1.085 112 L CA 1.747 56.379 54.840 -0.346 0.000 0.755 112 L CB -0.335 41.307 42.059 -0.695 0.000 0.904 112 L HN 0.280 nan 8.230 nan 0.000 0.435 113 F N 0.085 120.012 119.950 -0.037 0.000 2.698 113 F HA 0.402 4.929 4.527 -0.000 0.000 0.295 113 F C 1.750 177.538 175.800 -0.020 0.000 1.124 113 F CA 0.319 58.294 58.000 -0.043 0.000 1.426 113 F CB -0.599 38.362 39.000 -0.065 0.000 1.120 113 F HN 0.132 nan 8.300 nan 0.000 0.583 114 G N 0.842 109.715 108.800 0.121 0.000 2.326 114 G HA2 0.156 4.116 3.960 -0.000 0.000 0.286 114 G HA3 0.156 4.116 3.960 -0.000 0.000 0.286 114 G C -0.276 174.675 174.900 0.086 0.000 1.096 114 G CA 0.286 45.433 45.100 0.079 0.000 1.003 114 G HN 0.768 nan 8.290 nan 0.000 0.503 115 Q N -2.411 117.445 119.800 0.093 0.000 2.578 115 Q HA 1.010 5.350 4.340 -0.000 0.000 0.284 115 Q C -0.239 175.798 176.000 0.063 0.000 0.960 115 Q CA 0.672 56.520 55.803 0.076 0.000 0.809 115 Q CB 0.403 29.194 28.738 0.089 0.000 1.462 115 Q HN 2.028 nan 8.270 nan 0.000 0.392 116 K N 0.323 120.749 120.400 0.043 0.000 2.127 116 K HA 0.755 5.075 4.320 -0.000 0.000 0.240 116 K C 0.980 177.595 176.600 0.026 0.000 1.024 116 K CA 0.190 56.495 56.287 0.031 0.000 0.918 116 K CB 0.332 32.843 32.500 0.019 0.000 1.108 116 K HN 1.437 nan 8.250 nan 0.000 0.485 117 L N 1.226 122.458 121.223 0.016 0.000 2.131 117 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 117 L C 2.509 179.376 176.870 -0.004 0.000 1.092 117 L CA 3.167 58.011 54.840 0.007 0.000 0.759 117 L CB -0.700 41.360 42.059 0.002 0.000 0.903 117 L HN 0.965 nan 8.230 nan 0.000 0.435 118 D N -1.191 119.206 120.400 -0.005 0.000 2.097 118 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 118 D C 2.299 178.583 176.300 -0.026 0.000 0.984 118 D CA 2.138 56.129 54.000 -0.016 0.000 0.826 118 D CB -0.572 40.220 40.800 -0.013 0.000 0.973 118 D HN 0.472 nan 8.370 nan 0.000 0.460 119 R N -0.334 120.159 120.500 -0.012 0.000 2.092 119 R HA 0.275 4.615 4.340 -0.000 0.000 0.231 119 R C 2.476 178.778 176.300 0.003 0.000 1.119 119 R CA 1.357 57.449 56.100 -0.014 0.000 0.970 119 R CB -1.302 29.010 30.300 0.021 0.000 0.864 119 R HN 0.511 nan 8.270 nan 0.000 0.440 120 L N 0.104 121.342 121.223 0.025 0.000 2.093 120 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 120 L C 3.284 180.147 176.870 -0.011 0.000 1.085 120 L CA 2.046 56.903 54.840 0.030 0.000 0.755 120 L CB -0.240 41.819 42.059 0.000 0.000 0.904 120 L HN 0.513 nan 8.230 nan 0.000 0.435 121 R N -0.623 119.854 120.500 -0.038 0.000 2.307 121 R HA -0.023 4.317 4.340 -0.000 0.000 0.199 121 R C 1.598 177.852 176.300 -0.077 0.000 1.000 121 R CA 1.151 57.220 56.100 -0.052 0.000 1.023 121 R CB -1.414 28.861 30.300 -0.042 0.000 0.908 121 R HN 0.473 nan 8.270 nan 0.000 0.473 122 N N 0.157 118.782 118.700 -0.126 0.000 2.409 122 N HA -0.050 4.690 4.740 -0.000 0.000 0.179 122 N C -0.284 175.101 175.510 -0.209 0.000 1.032 122 N CA 0.404 53.339 53.050 -0.192 0.000 0.898 122 N CB 0.023 38.335 38.487 -0.292 0.000 0.971 122 N HN 0.544 nan 8.380 nan 0.000 0.441 123 H N 0.542 119.549 119.070 -0.106 0.000 2.511 123 H HA 0.124 4.680 4.556 -0.000 0.000 0.346 123 H C 0.616 175.854 175.328 -0.150 0.000 1.128 123 H CA -0.084 55.886 56.048 -0.131 0.000 1.342 123 H CB 1.106 30.762 29.762 -0.177 0.000 1.470 123 H HN 0.066 nan 8.280 nan 0.000 0.546 124 T N -1.224 113.341 114.554 0.018 0.000 2.828 124 T HA 0.354 4.704 4.350 -0.000 0.000 0.290 124 T C 1.406 175.985 174.700 -0.201 0.000 1.019 124 T CA -0.295 61.758 62.100 -0.080 0.000 1.031 124 T CB 1.063 69.905 68.868 -0.044 0.000 1.001 124 T HN 0.576 nan 8.240 nan 0.000 0.531 125 A N 0.762 123.357 122.820 -0.374 0.000 2.014 125 A HA 0.350 4.670 4.320 -0.000 0.000 0.218 125 A C 2.525 179.754 177.584 -0.592 0.000 1.163 125 A CA 1.143 52.735 52.037 -0.742 0.000 0.652 125 A CB -1.291 16.836 19.000 -1.456 0.000 0.808 125 A HN 1.179 nan 8.150 nan 0.000 0.449 126 A N -0.578 122.114 122.820 -0.214 0.000 2.066 126 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 126 A C 1.981 179.575 177.584 0.016 0.000 1.157 126 A CA 1.356 53.457 52.037 0.107 0.000 0.670 126 A CB -0.368 18.733 19.000 0.168 0.000 0.804 126 A HN 0.639 nan 8.150 nan 0.000 0.453 127 Q N -0.836 118.917 119.800 -0.078 0.000 2.389 127 Q HA 0.177 4.516 4.340 -0.000 0.000 0.204 127 Q C 1.554 177.413 176.000 -0.234 0.000 0.944 127 Q CA 0.627 56.363 55.803 -0.112 0.000 0.908 127 Q CB 0.022 28.723 28.738 -0.062 0.000 1.002 127 Q HN 0.654 nan 8.270 nan 0.000 0.493 128 L N -0.627 120.423 121.223 -0.287 0.000 2.388 128 L HA 0.244 4.584 4.340 -0.000 0.000 0.209 128 L C 0.382 177.208 176.870 -0.072 0.000 1.061 128 L CA 0.259 54.875 54.840 -0.373 0.000 0.834 128 L CB 0.676 42.257 42.059 -0.796 0.000 1.029 128 L HN 0.064 nan 8.230 nan 0.000 0.473 129 I N 0.490 121.077 120.570 0.029 0.000 2.439 129 I HA 0.224 4.394 4.170 -0.000 0.000 0.283 129 I C -0.832 175.469 176.117 0.308 0.000 1.023 129 I CA -0.569 60.874 61.300 0.239 0.000 1.100 129 I CB 1.409 39.625 38.000 0.360 0.000 1.238 129 I HN 0.011 nan 8.210 nan 0.000 0.445 130 N N 3.982 122.811 118.700 0.215 0.000 2.467 130 N HA 0.395 5.135 4.740 -0.000 0.000 0.262 130 N C 0.998 176.619 175.510 0.184 0.000 1.234 130 N CA 0.488 53.645 53.050 0.179 0.000 0.952 130 N CB 1.268 39.830 38.487 0.124 0.000 1.158 130 N HN 0.920 nan 8.380 nan 0.000 0.463 131 G N -0.361 108.527 108.800 0.147 0.000 2.142 131 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.225 131 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.225 131 G C -0.602 174.397 174.900 0.164 0.000 1.015 131 G CA -0.060 45.117 45.100 0.128 0.000 0.716 131 G HN 0.532 nan 8.290 nan 0.000 0.508 132 F N 0.249 120.138 119.950 -0.102 0.000 2.623 132 F HA 0.560 5.087 4.527 -0.000 0.000 0.323 132 F C -0.863 174.738 175.800 -0.331 0.000 1.158 132 F CA -1.887 55.920 58.000 -0.321 0.000 1.030 132 F CB 1.472 40.086 39.000 -0.644 0.000 1.280 132 F HN -0.058 nan 8.300 nan 0.000 0.474 133 N N 5.958 124.069 118.700 -0.982 0.000 2.605 133 N HA 0.091 4.831 4.740 -0.000 0.000 0.258 133 N C 0.803 175.721 175.510 -0.987 0.000 1.156 133 N CA 0.237 52.867 53.050 -0.700 0.000 1.008 133 N CB -0.122 38.135 38.487 -0.384 0.000 1.354 133 N HN 0.604 nan 8.380 nan 0.000 0.509 134 F N 1.595 121.243 119.950 -0.503 0.000 2.095 134 F HA -0.153 4.374 4.527 0.000 0.000 0.298 134 F C 2.055 177.859 175.800 0.006 0.000 1.104 134 F CA 1.042 58.954 58.000 -0.146 0.000 1.232 134 F CB -0.078 38.960 39.000 0.063 0.000 0.987 134 F HN 0.406 nan 8.300 nan 0.000 0.475 135 L N -0.446 120.863 121.223 0.143 0.000 2.093 135 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 135 L C 2.617 179.504 176.870 0.029 0.000 1.085 135 L CA 1.146 56.039 54.840 0.089 0.000 0.755 135 L CB -0.554 41.537 42.059 0.053 0.000 0.904 135 L HN 0.078 nan 8.230 nan 0.000 0.435 136 R N -0.373 120.108 120.500 -0.032 0.000 2.075 136 R HA -0.246 4.094 4.340 -0.000 0.000 0.232 136 R C 2.279 178.578 176.300 -0.003 0.000 1.126 136 R CA 1.831 57.904 56.100 -0.044 0.000 0.963 136 R CB -0.533 29.714 30.300 -0.089 0.000 0.858 136 R HN 0.378 nan 8.270 nan 0.000 0.435 137 W N 1.034 122.222 121.300 -0.186 0.000 2.355 137 W HA -0.197 4.463 4.660 -0.000 0.000 0.309 137 W C 1.627 178.145 176.519 -0.002 0.000 1.206 137 W CA 0.928 58.224 57.345 -0.083 0.000 1.284 137 W CB -0.373 29.086 29.460 -0.001 0.000 1.145 137 W HN 0.102 nan 8.180 nan 0.000 0.502 138 L N 1.046 122.324 121.223 0.091 0.000 2.127 138 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 138 L C 1.726 178.491 176.870 -0.176 0.000 1.089 138 L CA 2.380 57.177 54.840 -0.072 0.000 0.757 138 L CB -1.627 40.499 42.059 0.112 0.000 0.899 138 L HN 0.350 nan 8.230 nan 0.000 0.434 139 E N -2.756 117.375 120.200 -0.115 0.000 2.651 139 E HA 0.087 4.437 4.350 -0.000 0.000 0.213 139 E C 1.326 177.855 176.600 -0.119 0.000 1.028 139 E CA 0.363 56.697 56.400 -0.110 0.000 1.183 139 E CB -0.027 29.636 29.700 -0.062 0.000 1.188 139 E HN 0.117 nan 8.360 nan 0.000 0.444 140 S N 0.895 116.482 115.700 -0.189 0.000 2.558 140 S HA 0.097 4.567 4.470 -0.000 0.000 0.217 140 S C 0.953 175.452 174.600 -0.170 0.000 0.975 140 S CA 0.727 58.825 58.200 -0.170 0.000 0.912 140 S CB -0.597 62.476 63.200 -0.211 0.000 0.776 140 S HN 0.549 nan 8.310 nan 0.000 0.526 141 E N 1.282 121.364 120.200 -0.197 0.000 2.273 141 E HA -0.135 4.215 4.350 -0.000 0.000 0.177 141 E C -2.176 174.325 176.600 -0.165 0.000 1.511 141 E CA 0.844 57.150 56.400 -0.157 0.000 0.675 141 E CB -2.888 26.775 29.700 -0.062 0.000 1.094 141 E HN 0.711 nan 8.360 nan 0.000 0.348 142 P HA 0.216 nan 4.420 nan 0.000 0.276 142 P C 0.376 177.674 177.300 -0.003 0.000 1.235 142 P CA -0.168 62.739 63.100 -0.322 0.000 0.772 142 P CB 1.520 32.649 31.700 -0.952 0.000 0.871 143 Q N 0.991 120.829 119.800 0.063 0.000 2.204 143 Q HA 0.073 4.413 4.340 -0.000 0.000 0.198 143 Q C 0.139 176.224 176.000 0.142 0.000 0.946 143 Q CA 1.193 57.050 55.803 0.090 0.000 0.859 143 Q CB 0.375 29.122 28.738 0.014 0.000 0.946 143 Q HN 0.592 nan 8.270 nan 0.000 0.474 144 D N 0.084 120.594 120.400 0.183 0.000 2.374 144 D HA 0.275 4.915 4.640 -0.000 0.000 0.239 144 D C -0.453 176.056 176.300 0.348 0.000 0.991 144 D CA -0.385 53.744 54.000 0.215 0.000 0.960 144 D CB 1.542 42.437 40.800 0.158 0.000 1.284 144 D HN -0.191 nan 8.370 nan 0.000 0.512 145 S N -0.127 115.734 115.700 0.269 0.000 2.573 145 S HA 0.110 4.580 4.470 -0.000 0.000 0.277 145 S C -0.139 174.603 174.600 0.236 0.000 1.346 145 S CA 0.114 58.463 58.200 0.249 0.000 1.034 145 S CB 0.260 63.532 63.200 0.119 0.000 0.879 145 S HN 0.451 nan 8.310 nan 0.000 0.528 146 H N 1.354 120.408 119.070 -0.026 0.000 2.667 146 H HA 0.420 4.976 4.556 -0.000 0.000 0.353 146 H C -0.896 174.247 175.328 -0.308 0.000 1.072 146 H CA -0.589 55.360 56.048 -0.166 0.000 1.214 146 H CB 0.747 30.323 29.762 -0.309 0.000 1.600 146 H HN 0.514 nan 8.280 nan 0.000 0.527 147 N N 3.884 122.080 118.700 -0.839 0.000 2.392 147 N HA 0.222 4.962 4.740 -0.000 0.000 0.283 147 N C -1.071 173.959 175.510 -0.800 0.000 1.003 147 N CA -0.495 52.153 53.050 -0.670 0.000 0.892 147 N CB 2.208 40.463 38.487 -0.388 0.000 1.193 147 N HN 0.613 nan 8.380 nan 0.000 0.487 148 E N 0.676 120.511 120.200 -0.609 0.000 2.308 148 E HA 0.236 4.586 4.350 -0.000 0.000 0.275 148 E C -1.314 175.105 176.600 -0.302 0.000 0.890 148 E CA -0.543 55.620 56.400 -0.395 0.000 0.754 148 E CB 1.127 30.548 29.700 -0.464 0.000 1.207 148 E HN 0.412 nan 8.360 nan 0.000 0.426 149 H N 2.130 121.130 119.070 -0.117 0.000 2.580 149 H HA 0.463 5.019 4.556 -0.000 0.000 0.322 149 H C -0.182 175.145 175.328 -0.002 0.000 1.082 149 H CA -0.315 55.704 56.048 -0.049 0.000 1.383 149 H CB 1.029 30.767 29.762 -0.040 0.000 1.450 149 H HN 0.341 nan 8.280 nan 0.000 0.505 150 V N 0.674 120.667 119.914 0.132 0.000 3.007 150 V HA 0.505 4.625 4.120 -0.000 0.000 0.311 150 V C -0.396 175.820 176.094 0.203 0.000 1.120 150 V CA -0.987 61.401 62.300 0.147 0.000 0.980 150 V CB 1.967 33.867 31.823 0.127 0.000 1.033 150 V HN 0.382 nan 8.190 nan 0.000 0.429 151 V N 3.984 124.006 119.914 0.180 0.000 2.384 151 V HA 0.535 4.655 4.120 -0.000 0.000 0.287 151 V C -0.239 175.975 176.094 0.200 0.000 1.020 151 V CA -0.218 62.190 62.300 0.181 0.000 0.850 151 V CB 1.305 33.195 31.823 0.112 0.000 0.987 151 V HN 0.786 nan 8.190 nan 0.000 0.436 152 I N 5.565 126.296 120.570 0.268 0.000 2.460 152 I HA 0.296 4.466 4.170 -0.000 0.000 0.277 152 I C -0.120 176.093 176.117 0.160 0.000 1.057 152 I CA -0.770 60.643 61.300 0.188 0.000 1.179 152 I CB 0.933 38.944 38.000 0.019 0.000 1.329 152 I HN 0.920 nan 8.210 nan 0.000 0.478 153 N N 4.296 123.066 118.700 0.116 0.000 2.664 153 N HA -0.229 4.511 4.740 -0.000 0.000 0.296 153 N C 0.818 176.371 175.510 0.073 0.000 1.153 153 N CA 0.984 54.083 53.050 0.083 0.000 0.765 153 N CB -1.348 37.178 38.487 0.066 0.000 0.962 153 N HN 1.027 nan 8.380 nan 0.000 0.564 154 G N -2.029 106.808 108.800 0.061 0.000 2.189 154 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.267 154 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.267 154 G C 0.099 175.006 174.900 0.012 0.000 0.975 154 G CA 1.233 46.352 45.100 0.032 0.000 0.644 154 G HN 1.549 nan 8.290 nan 0.000 0.537 155 Q N -0.095 119.729 119.800 0.039 0.000 2.353 155 Q HA 0.718 5.058 4.340 -0.000 0.000 0.268 155 Q C -0.419 175.507 176.000 -0.124 0.000 1.045 155 Q CA -0.624 55.132 55.803 -0.078 0.000 0.811 155 Q CB 0.890 29.581 28.738 -0.078 0.000 1.305 155 Q HN 0.429 nan 8.270 nan 0.000 0.447 156 N N 1.053 119.564 118.700 -0.315 0.000 2.438 156 N HA 0.713 5.453 4.740 -0.000 0.000 0.282 156 N C -1.432 173.796 175.510 -0.469 0.000 1.037 156 N CA -0.037 52.888 53.050 -0.209 0.000 0.942 156 N CB 1.099 39.530 38.487 -0.094 0.000 1.136 156 N HN 0.564 nan 8.380 nan 0.000 0.481 157 F N 1.016 120.958 119.950 -0.012 0.000 2.556 157 F HA 0.303 4.830 4.527 -0.000 0.000 0.314 157 F C -0.003 175.709 175.800 -0.146 0.000 1.106 157 F CA -0.972 56.987 58.000 -0.068 0.000 0.911 157 F CB 1.485 40.449 39.000 -0.061 0.000 1.190 157 F HN 0.204 nan 8.300 nan 0.000 0.448 158 L N 5.029 126.204 121.223 -0.079 0.000 2.325 158 L HA 0.389 4.729 4.340 -0.000 0.000 0.284 158 L C -0.309 176.447 176.870 -0.191 0.000 1.089 158 L CA 0.152 54.797 54.840 -0.325 0.000 0.836 158 L CB 0.272 42.119 42.059 -0.354 0.000 1.184 158 L HN 0.704 nan 8.230 nan 0.000 0.444 159 M N 4.836 124.298 119.600 -0.230 0.000 2.264 159 M HA 0.357 4.837 4.480 -0.000 0.000 0.352 159 M C -0.659 175.471 176.300 -0.284 0.000 1.173 159 M CA -0.249 54.931 55.300 -0.200 0.000 1.075 159 M CB 0.905 33.397 32.600 -0.179 0.000 1.621 159 M HN 0.723 nan 8.290 nan 0.000 0.457 160 E N 4.925 125.008 120.200 -0.196 0.000 2.199 160 E HA 0.504 4.854 4.350 -0.000 0.000 0.265 160 E C -1.957 174.560 176.600 -0.138 0.000 0.882 160 E CA -0.623 55.663 56.400 -0.189 0.000 0.759 160 E CB 1.832 31.466 29.700 -0.110 0.000 1.148 160 E HN 0.784 nan 8.360 nan 0.000 0.412 161 I N 3.745 124.176 120.570 -0.232 0.000 2.466 161 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 161 I C -1.168 174.902 176.117 -0.078 0.000 1.026 161 I CA -0.184 60.982 61.300 -0.223 0.000 1.078 161 I CB 1.937 39.639 38.000 -0.497 0.000 1.249 161 I HN 0.531 nan 8.210 nan 0.000 0.429 162 T N 6.473 121.127 114.554 0.166 0.000 2.893 162 T HA 0.626 4.976 4.350 -0.000 0.000 0.293 162 T C -2.846 172.126 174.700 0.453 0.000 1.027 162 T CA -2.088 60.224 62.100 0.354 0.000 0.988 162 T CB 1.937 70.935 68.868 0.216 0.000 1.043 162 T HN 0.254 nan 8.240 nan 0.000 0.461 163 P HA 0.228 nan 4.420 nan 0.000 0.263 163 P C -0.995 176.422 177.300 0.194 0.000 1.195 163 P CA -0.262 62.989 63.100 0.252 0.000 0.762 163 P CB 0.485 32.367 31.700 0.303 0.000 0.799 164 V N 5.677 125.612 119.914 0.035 0.000 2.328 164 V HA 0.276 4.396 4.120 -0.000 0.000 0.278 164 V C -0.168 175.867 176.094 -0.099 0.000 1.021 164 V CA -0.320 61.999 62.300 0.032 0.000 0.838 164 V CB -0.111 31.733 31.823 0.034 0.000 0.999 164 V HN 0.451 nan 8.190 nan 0.000 0.447 165 Y N 2.927 123.241 120.300 0.023 0.000 2.565 165 Y HA 0.690 5.240 4.550 -0.000 0.000 0.325 165 Y C 0.783 176.685 175.900 0.002 0.000 1.221 165 Y CA 0.019 58.123 58.100 0.008 0.000 1.316 165 Y CB 1.450 39.914 38.460 0.007 0.000 1.404 165 Y HN 0.655 nan 8.280 nan 0.000 0.527 166 L N 1.516 122.922 121.223 0.305 0.000 3.721 166 L HA -0.234 4.106 4.340 -0.000 0.000 0.625 166 L C 0.065 176.924 176.870 -0.019 0.000 1.186 166 L CA 0.939 55.864 54.840 0.142 0.000 0.961 166 L CB -2.734 39.367 42.059 0.071 0.000 1.418 166 L HN 0.722 nan 8.230 nan 0.000 0.838 167 Q N 1.954 121.658 119.800 -0.160 0.000 2.586 167 Q HA 0.239 4.579 4.340 -0.000 0.000 0.312 167 Q C 1.044 176.894 176.000 -0.249 0.000 1.165 167 Q CA 1.425 56.929 55.803 -0.499 0.000 1.065 167 Q CB 0.181 28.570 28.738 -0.583 0.000 1.054 167 Q HN 1.082 nan 8.270 nan 0.000 0.408 168 D N 2.866 123.139 120.400 -0.211 0.000 2.525 168 D HA 0.079 4.719 4.640 -0.000 0.000 0.231 168 D C -0.043 176.212 176.300 -0.075 0.000 1.216 168 D CA 0.782 54.717 54.000 -0.107 0.000 0.813 168 D CB 0.433 41.194 40.800 -0.065 0.000 1.108 168 D HN 0.790 nan 8.370 nan 0.000 0.524 169 E N -1.783 118.365 120.200 -0.087 0.000 0.848 169 E HA 0.209 4.559 4.350 -0.000 0.000 0.161 169 E C -1.363 175.271 176.600 0.058 0.000 2.423 169 E CA -0.435 55.960 56.400 -0.008 0.000 1.436 169 E CB -0.699 29.005 29.700 0.006 0.000 0.784 169 E HN 0.097 nan 8.360 nan 0.000 0.849 170 N N -0.721 118.054 118.700 0.126 0.000 2.598 170 N HA 0.585 5.325 4.740 -0.000 0.000 0.263 170 N C -1.765 173.832 175.510 0.146 0.000 1.254 170 N CA -0.074 53.106 53.050 0.217 0.000 0.863 170 N CB 1.689 40.433 38.487 0.428 0.000 1.586 170 N HN 0.925 nan 8.380 nan 0.000 0.491 171 D N -0.827 119.657 120.400 0.140 0.000 2.217 171 D HA 0.783 5.423 4.640 -0.000 0.000 0.243 171 D C 0.171 176.525 176.300 0.090 0.000 1.054 171 D CA 0.313 54.366 54.000 0.088 0.000 0.838 171 D CB 1.074 41.912 40.800 0.063 0.000 1.162 171 D HN 1.195 nan 8.370 nan 0.000 0.472 172 Q N 0.344 120.186 119.800 0.070 0.000 2.322 172 Q HA 0.593 4.933 4.340 -0.000 0.000 0.265 172 Q C -0.978 175.083 176.000 0.102 0.000 0.985 172 Q CA -0.744 55.104 55.803 0.076 0.000 0.849 172 Q CB 0.856 29.646 28.738 0.087 0.000 1.274 172 Q HN 0.846 nan 8.270 nan 0.000 0.449 173 H N 0.514 119.575 119.070 -0.016 0.000 2.489 173 H HA 0.700 5.256 4.556 0.000 0.000 0.343 173 H C -0.537 174.771 175.328 -0.033 0.000 1.086 173 H CA -0.906 55.132 56.048 -0.018 0.000 1.198 173 H CB 1.855 31.609 29.762 -0.014 0.000 1.490 173 H HN 0.767 nan 8.280 nan 0.000 0.504 174 V N 4.177 124.207 119.914 0.194 0.000 2.513 174 V HA 0.491 4.611 4.120 -0.000 0.000 0.299 174 V C -1.411 174.699 176.094 0.027 0.000 1.035 174 V CA -0.801 61.508 62.300 0.016 0.000 0.889 174 V CB 1.669 33.390 31.823 -0.169 0.000 0.988 174 V HN 0.484 nan 8.190 nan 0.000 0.440 175 L N 5.052 126.301 121.223 0.045 0.000 2.349 175 L HA 0.695 5.035 4.340 -0.000 0.000 0.278 175 L C 0.973 177.888 176.870 0.074 0.000 0.996 175 L CA 0.269 55.111 54.840 0.004 0.000 0.825 175 L CB 0.870 42.824 42.059 -0.175 0.000 1.243 175 L HN 1.152 nan 8.230 nan 0.000 0.412 179 V N 0.712 120.537 119.914 -0.149 0.000 2.295 179 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 179 V C 2.524 178.563 176.094 -0.091 0.000 1.049 179 V CA 2.539 64.771 62.300 -0.113 0.000 1.024 179 V CB -0.620 31.129 31.823 -0.123 0.000 0.648 179 V HN 0.394 nan 8.190 nan 0.000 0.447 180 V N -0.393 119.460 119.914 -0.103 0.000 2.343 180 V HA -0.369 3.751 4.120 -0.000 0.000 0.247 180 V C 2.332 178.394 176.094 -0.053 0.000 1.051 180 V CA 2.604 64.862 62.300 -0.069 0.000 1.036 180 V CB -0.620 31.166 31.823 -0.062 0.000 0.654 180 V HN 0.585 nan 8.190 nan 0.000 0.451 181 M N -0.054 119.509 119.600 -0.062 0.000 2.159 181 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 181 M C 2.154 178.430 176.300 -0.040 0.000 1.063 181 M CA 2.534 57.804 55.300 -0.050 0.000 1.110 181 M CB -0.218 32.346 32.600 -0.059 0.000 1.374 181 M HN 0.347 nan 8.290 nan 0.000 0.411 182 L N -0.665 120.532 121.223 -0.044 0.000 2.179 182 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 182 L C 2.276 179.127 176.870 -0.031 0.000 1.096 182 L CA 1.993 56.812 54.840 -0.035 0.000 0.779 182 L CB -1.759 40.278 42.059 -0.036 0.000 0.922 182 L HN 0.469 nan 8.230 nan 0.000 0.443 183 R N -0.595 119.884 120.500 -0.035 0.000 2.096 183 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 183 R C 2.633 178.919 176.300 -0.023 0.000 1.127 183 R CA 1.715 57.798 56.100 -0.029 0.000 0.968 183 R CB -0.083 30.198 30.300 -0.032 0.000 0.861 183 R HN 0.653 nan 8.270 nan 0.000 0.440 184 S N -0.810 114.876 115.700 -0.023 0.000 2.377 184 S HA -0.072 4.398 4.470 -0.000 0.000 0.223 184 S C 1.804 176.395 174.600 -0.016 0.000 1.030 184 S CA 1.504 59.694 58.200 -0.017 0.000 0.970 184 S CB 0.032 63.222 63.200 -0.017 0.000 0.830 184 S HN 0.554 nan 8.310 nan 0.000 0.473 185 T N 1.898 116.440 114.554 -0.019 0.000 2.777 185 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 185 T C 2.100 176.792 174.700 -0.014 0.000 1.040 185 T CA 1.409 63.499 62.100 -0.016 0.000 1.141 185 T CB -1.210 67.648 68.868 -0.017 0.000 0.868 185 T HN 0.421 nan 8.240 nan 0.000 0.444 186 I N 2.539 123.099 120.570 -0.016 0.000 2.179 186 I HA 0.138 4.308 4.170 -0.000 0.000 0.242 186 I C 3.195 179.305 176.117 -0.012 0.000 1.088 186 I CA 2.575 63.866 61.300 -0.014 0.000 1.357 186 I CB -2.194 35.796 38.000 -0.016 0.000 1.051 186 I HN 0.598 nan 8.210 nan 0.000 0.409 187 R N -0.032 120.461 120.500 -0.012 0.000 2.127 187 R HA -0.022 4.318 4.340 -0.000 0.000 0.238 187 R C 2.447 178.742 176.300 -0.008 0.000 1.134 187 R CA 3.114 59.208 56.100 -0.010 0.000 0.975 187 R CB -1.992 28.302 30.300 -0.009 0.000 0.865 187 R HN 1.367 nan 8.270 nan 0.000 0.447 188 M N 0.227 119.822 119.600 -0.008 0.000 2.296 188 M HA 0.214 4.694 4.480 -0.000 0.000 0.265 188 M C 2.683 178.979 176.300 -0.006 0.000 1.064 188 M CA 2.055 57.352 55.300 -0.006 0.000 1.109 188 M CB -1.467 31.129 32.600 -0.007 0.000 1.396 188 M HN 0.562 nan 8.290 nan 0.000 0.430 189 G N 0.262 109.057 108.800 -0.007 0.000 2.572 189 G HA2 0.339 4.299 3.960 -0.000 0.000 0.216 189 G HA3 0.339 4.299 3.960 -0.000 0.000 0.216 189 G C 1.005 175.902 174.900 -0.006 0.000 1.133 189 G CA 1.052 46.148 45.100 -0.006 0.000 0.791 189 G HN 1.028 nan 8.290 nan 0.000 0.538 190 R N 0.000 120.497 120.500 -0.005 0.000 2.786 190 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 190 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 190 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 190 R HN 0.000 nan 8.270 nan 0.000 0.535