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 3nnn_1_B DATA FIRST_RESID 2 DATA SEQUENCE NVRVLVVEDE RDLADLITEA LKKEMFTVDV CYDGEEGMYM ALNEPFDVVI DATA SEQUENCE LDIMLPVHDG WEILKSMRES GVNTPVLMLT ALSDVEYRVK GLNMGADDYL DATA SEQUENCE PKPFDLRELI ARVRALIRR 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.541 175.510 0.052 0.000 1.280 2 N CA 0.000 53.056 53.050 0.011 0.000 0.885 2 N CB 0.000 38.494 38.487 0.012 0.000 1.341 3 V N 2.194 122.175 119.914 0.112 0.000 2.656 3 V HA 0.551 4.672 4.120 0.001 0.000 0.307 3 V C -0.410 175.826 176.094 0.237 0.000 1.051 3 V CA -0.624 61.799 62.300 0.204 0.000 0.893 3 V CB 1.772 33.819 31.823 0.374 0.000 0.999 3 V HN 0.549 nan 8.190 nan 0.000 0.426 4 R N 2.745 123.351 120.500 0.176 0.000 2.255 4 R HA 0.732 5.073 4.340 0.001 0.000 0.326 4 R C -1.299 175.158 176.300 0.261 0.000 0.986 4 R CA -0.508 55.715 56.100 0.206 0.000 0.847 4 R CB 1.877 32.244 30.300 0.111 0.000 1.111 4 R HN 0.516 nan 8.270 nan 0.000 0.452 5 V N 4.645 124.680 119.914 0.201 0.000 2.540 5 V HA 0.339 4.460 4.120 0.001 0.000 0.302 5 V C -0.699 175.322 176.094 -0.121 0.000 1.035 5 V CA -0.995 61.298 62.300 -0.010 0.000 0.873 5 V CB 1.837 33.539 31.823 -0.201 0.000 0.992 5 V HN 0.498 nan 8.190 nan 0.000 0.428 6 L N 6.009 126.939 121.223 -0.489 0.000 2.307 6 L HA 0.754 5.095 4.340 0.001 0.000 0.284 6 L C -0.585 176.009 176.870 -0.460 0.000 1.023 6 L CA 0.018 54.386 54.840 -0.787 0.000 0.810 6 L CB 1.756 42.812 42.059 -1.672 0.000 1.231 6 L HN 0.459 nan 8.230 nan 0.000 0.423 7 V N 5.901 125.607 119.914 -0.346 0.000 2.409 7 V HA 0.498 4.619 4.120 0.001 0.000 0.291 7 V C -0.607 175.327 176.094 -0.266 0.000 1.020 7 V CA -0.629 61.509 62.300 -0.271 0.000 0.848 7 V CB 1.747 33.447 31.823 -0.205 0.000 0.990 7 V HN 0.510 nan 8.190 nan 0.000 0.430 8 V N 4.223 123.995 119.914 -0.237 0.000 2.325 8 V HA 0.635 4.756 4.120 0.001 0.000 0.280 8 V C -0.493 175.509 176.094 -0.154 0.000 1.016 8 V CA -0.394 61.788 62.300 -0.197 0.000 0.818 8 V CB 1.295 33.010 31.823 -0.181 0.000 1.019 8 V HN 0.962 nan 8.190 nan 0.000 0.434 9 E N 3.214 123.347 120.200 -0.112 0.000 2.291 9 E HA 0.317 4.668 4.350 0.001 0.000 0.276 9 E C 0.236 176.869 176.600 0.054 0.000 0.896 9 E CA -0.502 55.871 56.400 -0.045 0.000 0.774 9 E CB 1.725 31.405 29.700 -0.033 0.000 1.227 9 E HN 0.575 nan 8.360 nan 0.000 0.413 10 D N 2.938 123.366 120.400 0.046 0.000 2.355 10 D HA -0.082 4.558 4.640 0.001 0.000 0.218 10 D C -0.044 176.306 176.300 0.084 0.000 1.004 10 D CA 0.033 54.086 54.000 0.088 0.000 0.880 10 D CB 0.366 41.187 40.800 0.035 0.000 0.911 10 D HN 0.352 nan 8.370 nan 0.000 0.528 11 E N 1.148 121.392 120.200 0.074 0.000 1.932 11 E HA 0.142 4.493 4.350 0.001 0.000 0.259 11 E C 1.071 177.725 176.600 0.089 0.000 1.099 11 E CA -0.298 56.134 56.400 0.055 0.000 0.970 11 E CB 0.138 29.863 29.700 0.042 0.000 1.143 11 E HN 0.011 nan 8.360 nan 0.000 0.441 12 R N 1.678 122.216 120.500 0.063 0.000 2.189 12 R HA -0.269 4.071 4.340 0.001 0.000 0.252 12 R C 0.954 177.300 176.300 0.076 0.000 1.134 12 R CA 2.404 58.522 56.100 0.031 0.000 0.954 12 R CB -0.176 29.979 30.300 -0.242 0.000 0.890 12 R HN 0.474 nan 8.270 nan 0.000 0.443 13 D N 0.064 120.480 120.400 0.026 0.000 2.104 13 D HA -0.169 4.472 4.640 0.001 0.000 0.194 13 D C 1.734 178.068 176.300 0.056 0.000 0.994 13 D CA 0.974 54.992 54.000 0.030 0.000 0.830 13 D CB -0.172 40.633 40.800 0.009 0.000 0.959 13 D HN 0.056 nan 8.370 nan 0.000 0.452 14 L N 0.544 121.805 121.223 0.063 0.000 2.027 14 L HA -0.012 4.329 4.340 0.001 0.000 0.206 14 L C 2.034 178.963 176.870 0.097 0.000 1.074 14 L CA 1.768 56.656 54.840 0.080 0.000 0.745 14 L CB -0.909 41.202 42.059 0.087 0.000 0.898 14 L HN 0.019 nan 8.230 nan 0.000 0.433 15 A N -0.622 122.264 122.820 0.111 0.000 1.883 15 A HA -0.250 4.071 4.320 0.001 0.000 0.217 15 A C 2.024 179.667 177.584 0.098 0.000 1.186 15 A CA 2.090 54.186 52.037 0.098 0.000 0.624 15 A CB -0.936 18.165 19.000 0.167 0.000 0.822 15 A HN 0.582 nan 8.150 nan 0.000 0.444 16 D N -0.422 120.066 120.400 0.146 0.000 2.178 16 D HA -0.105 4.536 4.640 0.001 0.000 0.202 16 D C 1.934 178.281 176.300 0.078 0.000 0.974 16 D CA 1.017 55.088 54.000 0.118 0.000 0.841 16 D CB -0.315 40.556 40.800 0.119 0.000 0.953 16 D HN 0.474 nan 8.370 nan 0.000 0.478 17 L N 0.646 121.912 121.223 0.073 0.000 2.017 17 L HA -0.144 4.197 4.340 0.001 0.000 0.208 17 L C 2.315 179.228 176.870 0.072 0.000 1.073 17 L CA 1.020 55.897 54.840 0.062 0.000 0.745 17 L CB -0.109 41.983 42.059 0.055 0.000 0.894 17 L HN -0.060 nan 8.230 nan 0.000 0.432 18 I N -0.722 119.897 120.570 0.081 0.000 2.252 18 I HA -0.279 3.892 4.170 0.001 0.000 0.245 18 I C 2.377 178.518 176.117 0.041 0.000 1.102 18 I CA 1.600 62.943 61.300 0.071 0.000 1.385 18 I CB -0.631 37.395 38.000 0.043 0.000 1.064 18 I HN 0.259 nan 8.210 nan 0.000 0.414 19 T N 0.385 114.957 114.554 0.031 0.000 2.720 19 T HA -0.198 4.153 4.350 0.001 0.000 0.268 19 T C 1.712 176.446 174.700 0.056 0.000 1.037 19 T CA 1.531 63.647 62.100 0.028 0.000 1.144 19 T CB -0.291 68.592 68.868 0.024 0.000 0.864 19 T HN 0.439 nan 8.240 nan 0.000 0.444 20 E N 1.178 121.414 120.200 0.060 0.000 2.017 20 E HA -0.056 4.295 4.350 0.001 0.000 0.193 20 E C 2.676 179.321 176.600 0.074 0.000 0.997 20 E CA 1.001 57.438 56.400 0.062 0.000 0.804 20 E CB -0.311 29.421 29.700 0.053 0.000 0.757 20 E HN 0.465 nan 8.360 nan 0.000 0.448 21 A N 1.385 124.251 122.820 0.077 0.000 1.917 21 A HA -0.212 4.109 4.320 0.001 0.000 0.219 21 A C 2.230 179.894 177.584 0.133 0.000 1.182 21 A CA 1.332 53.423 52.037 0.091 0.000 0.633 21 A CB -0.765 18.290 19.000 0.091 0.000 0.819 21 A HN 0.130 nan 8.150 nan 0.000 0.448 22 L N -0.789 120.521 121.223 0.145 0.000 2.005 22 L HA -0.197 4.144 4.340 0.001 0.000 0.207 22 L C 2.577 179.666 176.870 0.366 0.000 1.072 22 L CA 1.823 56.825 54.840 0.270 0.000 0.744 22 L CB -0.499 41.622 42.059 0.104 0.000 0.895 22 L HN 0.339 nan 8.230 nan 0.000 0.433 23 K N 0.198 120.725 120.400 0.211 0.000 2.211 23 K HA -0.243 4.078 4.320 0.001 0.000 0.204 23 K C 2.075 178.723 176.600 0.081 0.000 1.047 23 K CA 1.184 57.560 56.287 0.149 0.000 0.935 23 K CB -0.159 32.401 32.500 0.100 0.000 0.728 23 K HN 0.213 nan 8.250 nan 0.000 0.452 24 K N 1.364 121.814 120.400 0.084 0.000 2.211 24 K HA -0.120 4.201 4.320 0.001 0.000 0.203 24 K C 1.260 177.869 176.600 0.016 0.000 1.050 24 K CA 1.069 57.383 56.287 0.046 0.000 0.945 24 K CB 0.282 32.815 32.500 0.054 0.000 0.732 24 K HN 0.013 nan 8.250 nan 0.000 0.451 25 E N 0.112 120.336 120.200 0.040 0.000 2.437 25 E HA 0.021 4.372 4.350 0.001 0.000 0.189 25 E C -0.313 176.061 176.600 -0.377 0.000 1.054 25 E CA 0.143 56.500 56.400 -0.071 0.000 0.874 25 E CB 0.167 29.936 29.700 0.115 0.000 1.011 25 E HN 0.330 nan 8.360 nan 0.000 0.474 26 M N -0.126 119.320 119.600 -0.257 0.000 2.625 26 M HA -0.200 4.280 4.480 0.001 0.000 0.198 26 M C -1.269 174.752 176.300 -0.464 0.000 0.799 26 M CA 0.374 55.491 55.300 -0.304 0.000 0.606 26 M CB -1.489 30.929 32.600 -0.302 0.000 1.610 26 M HN -0.051 nan 8.290 nan 0.000 0.842 27 F N -0.901 119.059 119.950 0.016 0.000 2.540 27 F HA 0.497 5.025 4.527 0.001 0.000 0.317 27 F C 0.754 176.570 175.800 0.026 0.000 1.104 27 F CA -0.893 57.120 58.000 0.021 0.000 0.913 27 F CB 1.990 41.001 39.000 0.018 0.000 1.170 27 F HN -0.074 nan 8.300 nan 0.000 0.450 28 T N 3.492 118.197 114.554 0.252 0.000 2.782 28 T HA 0.427 4.777 4.350 0.001 0.000 0.298 28 T C -0.102 174.698 174.700 0.166 0.000 0.944 28 T CA -0.315 61.880 62.100 0.158 0.000 1.001 28 T CB -0.091 68.847 68.868 0.118 0.000 0.932 28 T HN 0.219 nan 8.240 nan 0.000 0.524 29 V N 3.622 123.615 119.914 0.131 0.000 2.532 29 V HA 0.437 4.557 4.120 0.001 0.000 0.295 29 V C -0.179 175.961 176.094 0.076 0.000 1.041 29 V CA -0.876 61.476 62.300 0.088 0.000 0.926 29 V CB 1.813 33.666 31.823 0.050 0.000 0.992 29 V HN 0.748 nan 8.190 nan 0.000 0.457 30 D N 2.117 122.553 120.400 0.060 0.000 2.593 30 D HA 0.517 5.157 4.640 0.001 0.000 0.251 30 D C -0.939 175.308 176.300 -0.089 0.000 1.140 30 D CA -0.121 53.907 54.000 0.046 0.000 0.855 30 D CB 2.212 43.132 40.800 0.200 0.000 1.267 30 D HN 0.396 nan 8.370 nan 0.000 0.532 31 V N 2.616 122.446 119.914 -0.139 0.000 2.483 31 V HA 0.594 4.715 4.120 0.001 0.000 0.295 31 V C -1.004 174.823 176.094 -0.444 0.000 1.035 31 V CA -0.252 61.869 62.300 -0.299 0.000 0.896 31 V CB 1.152 32.778 31.823 -0.327 0.000 0.986 31 V HN 0.742 nan 8.190 nan 0.000 0.447 32 C N 5.736 124.748 119.300 -0.480 0.000 2.455 32 C HA 0.563 5.024 4.460 0.001 0.000 0.320 32 C C 0.084 174.793 174.990 -0.468 0.000 1.226 32 C CA -0.506 58.269 59.018 -0.406 0.000 1.569 32 C CB 1.390 29.018 27.740 -0.187 0.000 2.200 32 C HN 0.962 nan 8.230 nan 0.000 0.491 33 Y N 0.580 120.873 120.300 -0.013 0.000 2.467 33 Y HA 0.222 4.773 4.550 0.001 0.000 0.250 33 Y C 0.676 176.565 175.900 -0.018 0.000 1.155 33 Y CA -0.333 57.756 58.100 -0.018 0.000 1.249 33 Y CB -0.073 38.380 38.460 -0.011 0.000 1.146 33 Y HN 0.809 nan 8.280 nan 0.000 0.524 34 D N -3.158 117.296 120.400 0.090 0.000 2.596 34 D HA 0.407 5.048 4.640 0.001 0.000 0.262 34 D C 1.130 177.456 176.300 0.043 0.000 1.210 34 D CA -0.724 53.312 54.000 0.059 0.000 0.873 34 D CB 0.770 41.608 40.800 0.064 0.000 1.408 34 D HN -0.085 nan 8.370 nan 0.000 0.441 35 G N -0.911 107.919 108.800 0.051 0.000 2.598 35 G HA2 -0.181 3.780 3.960 0.001 0.000 0.215 35 G HA3 -0.181 3.780 3.960 0.001 0.000 0.215 35 G C 0.962 175.995 174.900 0.222 0.000 1.131 35 G CA 0.703 45.870 45.100 0.111 0.000 0.785 35 G HN 0.657 nan 8.290 nan 0.000 0.539 36 E N 0.258 120.561 120.200 0.171 0.000 2.051 36 E HA -0.089 4.262 4.350 0.001 0.000 0.189 36 E C 2.176 178.876 176.600 0.168 0.000 0.979 36 E CA 1.054 57.584 56.400 0.218 0.000 0.803 36 E CB -0.062 29.703 29.700 0.107 0.000 0.761 36 E HN 0.315 nan 8.360 nan 0.000 0.451 37 E N -0.016 120.252 120.200 0.115 0.000 2.152 37 E HA -0.036 4.315 4.350 0.001 0.000 0.192 37 E C 1.807 178.474 176.600 0.111 0.000 0.983 37 E CA 1.431 57.899 56.400 0.113 0.000 0.818 37 E CB -0.441 29.299 29.700 0.067 0.000 0.758 37 E HN 0.336 nan 8.360 nan 0.000 0.467 38 G N 0.332 109.164 108.800 0.053 0.000 2.403 38 G HA2 -0.231 3.730 3.960 0.001 0.000 0.216 38 G HA3 -0.231 3.730 3.960 0.001 0.000 0.216 38 G C 1.550 176.449 174.900 -0.002 0.000 1.154 38 G CA 0.940 46.034 45.100 -0.010 0.000 0.784 38 G HN 0.310 nan 8.290 nan 0.000 0.538 39 M N -0.155 119.467 119.600 0.036 0.000 2.067 39 M HA -0.024 4.457 4.480 0.001 0.000 0.260 39 M C 2.236 178.539 176.300 0.004 0.000 1.069 39 M CA 1.391 56.674 55.300 -0.028 0.000 1.117 39 M CB -0.820 31.706 32.600 -0.124 0.000 1.334 39 M HN 0.305 nan 8.290 nan 0.000 0.407 40 Y N 0.498 120.795 120.300 -0.005 0.000 2.030 40 Y HA -0.316 4.235 4.550 0.001 0.000 0.274 40 Y C 2.050 177.976 175.900 0.043 0.000 1.153 40 Y CA 2.584 60.693 58.100 0.015 0.000 1.115 40 Y CB -0.570 37.907 38.460 0.028 0.000 0.969 40 Y HN 0.240 nan 8.280 nan 0.000 0.488 41 M N 0.362 119.903 119.600 -0.099 0.000 2.108 41 M HA -0.286 4.195 4.480 0.001 0.000 0.257 41 M C 2.436 178.755 176.300 0.033 0.000 1.071 41 M CA 2.004 57.281 55.300 -0.038 0.000 1.093 41 M CB -1.929 30.764 32.600 0.155 0.000 1.345 41 M HN 0.558 nan 8.290 nan 0.000 0.403 42 A N -0.356 122.440 122.820 -0.040 0.000 1.930 42 A HA -0.063 4.258 4.320 0.001 0.000 0.217 42 A C 2.170 179.731 177.584 -0.038 0.000 1.175 42 A CA 1.160 53.177 52.037 -0.034 0.000 0.627 42 A CB -0.622 18.323 19.000 -0.091 0.000 0.815 42 A HN 0.515 nan 8.150 nan 0.000 0.443 43 L N -0.900 120.258 121.223 -0.109 0.000 2.585 43 L HA 0.134 4.475 4.340 0.001 0.000 0.226 43 L C 1.297 178.072 176.870 -0.158 0.000 1.113 43 L CA 0.148 54.923 54.840 -0.109 0.000 0.876 43 L CB -0.025 41.978 42.059 -0.094 0.000 1.072 43 L HN 0.384 nan 8.230 nan 0.000 0.468 44 N N -1.283 117.250 118.700 -0.279 0.000 2.325 44 N HA 0.123 4.863 4.740 0.001 0.000 0.220 44 N C 0.150 175.507 175.510 -0.256 0.000 1.176 44 N CA 0.081 52.942 53.050 -0.316 0.000 0.861 44 N CB 1.294 39.428 38.487 -0.588 0.000 1.230 44 N HN 0.244 nan 8.380 nan 0.000 0.479 45 E N 2.375 122.429 120.200 -0.243 0.000 2.204 45 E HA 0.322 4.673 4.350 0.001 0.000 0.276 45 E C -2.450 173.949 176.600 -0.336 0.000 0.974 45 E CA -1.850 54.391 56.400 -0.265 0.000 0.815 45 E CB 2.034 31.577 29.700 -0.261 0.000 1.119 45 E HN 0.027 nan 8.360 nan 0.000 0.393 46 P HA 0.238 nan 4.420 nan 0.000 0.280 46 P C -1.125 175.773 177.300 -0.670 0.000 1.244 46 P CA 0.035 62.918 63.100 -0.362 0.000 0.784 46 P CB 0.526 32.085 31.700 -0.235 0.000 0.913 47 F N 0.190 120.112 119.950 -0.047 0.000 2.643 47 F HA 0.272 4.800 4.527 0.001 0.000 0.314 47 F C 1.209 176.988 175.800 -0.036 0.000 1.096 47 F CA -0.517 57.457 58.000 -0.043 0.000 0.953 47 F CB 1.495 40.458 39.000 -0.062 0.000 1.345 47 F HN 0.174 nan 8.300 nan 0.000 0.468 48 D N 0.066 120.577 120.400 0.186 0.000 2.355 48 D HA 0.138 4.779 4.640 0.001 0.000 0.206 48 D C -0.533 175.797 176.300 0.051 0.000 1.010 48 D CA 1.046 55.101 54.000 0.092 0.000 0.875 48 D CB 1.708 42.562 40.800 0.090 0.000 0.966 48 D HN 0.123 nan 8.370 nan 0.000 0.512 49 V N 0.801 120.735 119.914 0.034 0.000 2.950 49 V HA 0.251 4.371 4.120 0.001 0.000 0.295 49 V C -1.801 174.210 176.094 -0.139 0.000 1.297 49 V CA -0.659 61.605 62.300 -0.060 0.000 0.962 49 V CB 2.291 34.045 31.823 -0.116 0.000 1.081 49 V HN -0.250 nan 8.190 nan 0.000 0.432 50 V N 7.602 127.415 119.914 -0.168 0.000 2.384 50 V HA 0.555 4.676 4.120 0.001 0.000 0.287 50 V C -0.029 175.920 176.094 -0.242 0.000 1.020 50 V CA -0.428 61.715 62.300 -0.260 0.000 0.850 50 V CB 1.645 33.326 31.823 -0.236 0.000 0.987 50 V HN 0.709 nan 8.190 nan 0.000 0.436 51 I N 6.074 126.478 120.570 -0.277 0.000 2.291 51 I HA 0.372 4.543 4.170 0.001 0.000 0.290 51 I C -0.414 175.542 176.117 -0.268 0.000 1.050 51 I CA -0.123 61.016 61.300 -0.269 0.000 1.245 51 I CB 0.916 38.752 38.000 -0.274 0.000 1.405 51 I HN 0.355 nan 8.210 nan 0.000 0.478 52 L N 5.942 127.004 121.223 -0.269 0.000 2.280 52 L HA 0.348 4.689 4.340 0.001 0.000 0.287 52 L C -0.157 176.528 176.870 -0.309 0.000 1.023 52 L CA -0.530 54.150 54.840 -0.266 0.000 0.819 52 L CB 1.559 43.474 42.059 -0.241 0.000 1.212 52 L HN 0.540 nan 8.230 nan 0.000 0.420 53 D N 2.761 123.002 120.400 -0.265 0.000 2.344 53 D HA 0.194 4.835 4.640 0.001 0.000 0.244 53 D C 0.783 176.896 176.300 -0.312 0.000 1.134 53 D CA 0.034 53.874 54.000 -0.267 0.000 0.930 53 D CB 1.299 41.991 40.800 -0.179 0.000 1.175 53 D HN 0.374 nan 8.370 nan 0.000 0.437 54 I N 0.500 120.845 120.570 -0.374 0.000 2.685 54 I HA 0.004 4.174 4.170 0.001 0.000 0.251 54 I C 0.772 176.703 176.117 -0.310 0.000 1.102 54 I CA 0.177 61.186 61.300 -0.486 0.000 1.442 54 I CB -0.036 37.489 38.000 -0.791 0.000 1.194 54 I HN 0.236 nan 8.210 nan 0.000 0.448 55 M N 3.561 123.028 119.600 -0.221 0.000 2.193 55 M HA 0.353 4.834 4.480 0.001 0.000 0.342 55 M C -0.732 175.517 176.300 -0.084 0.000 1.413 55 M CA 0.629 55.857 55.300 -0.121 0.000 1.191 55 M CB -0.244 32.303 32.600 -0.089 0.000 1.633 55 M HN 0.059 nan 8.290 nan 0.000 0.458 56 L N 4.435 125.622 121.223 -0.060 0.000 2.415 56 L HA 0.627 4.967 4.340 0.001 0.000 0.256 56 L C -2.341 174.518 176.870 -0.020 0.000 1.010 56 L CA -2.004 52.815 54.840 -0.034 0.000 0.826 56 L CB 2.306 44.345 42.059 -0.034 0.000 1.405 56 L HN 0.369 nan 8.230 nan 0.000 0.410 57 P HA 0.148 nan 4.420 nan 0.000 0.272 57 P C 0.670 177.931 177.300 -0.064 0.000 1.230 57 P CA 0.026 63.108 63.100 -0.030 0.000 0.788 57 P CB 1.114 32.803 31.700 -0.018 0.000 0.949 58 V N 0.372 120.212 119.914 -0.123 0.000 0.506 58 V HA -0.299 3.822 4.120 0.001 0.000 0.092 58 V C -0.170 175.628 176.094 -0.494 0.000 2.295 58 V CA 2.326 64.444 62.300 -0.303 0.000 3.596 58 V CB -1.363 30.270 31.823 -0.318 0.000 0.884 58 V HN 0.727 nan 8.190 nan 0.000 0.925 59 H N 0.828 119.906 119.070 0.013 0.000 2.782 59 H HA 0.583 5.140 4.556 0.001 0.000 0.347 59 H C -0.551 174.776 175.328 -0.003 0.000 1.038 59 H CA -0.194 55.863 56.048 0.015 0.000 1.255 59 H CB 1.548 31.319 29.762 0.016 0.000 1.623 59 H HN 0.857 nan 8.280 nan 0.000 0.525 60 D N 0.351 120.826 120.400 0.126 0.000 2.312 60 D HA 0.180 4.821 4.640 0.001 0.000 0.248 60 D C 1.564 177.859 176.300 -0.008 0.000 1.086 60 D CA -0.502 53.519 54.000 0.035 0.000 0.948 60 D CB 0.873 41.715 40.800 0.071 0.000 1.162 60 D HN 0.516 nan 8.370 nan 0.000 0.446 61 G N -0.089 108.608 108.800 -0.172 0.000 2.469 61 G HA2 -0.287 3.673 3.960 0.001 0.000 0.220 61 G HA3 -0.287 3.673 3.960 0.001 0.000 0.220 61 G C 0.947 175.783 174.900 -0.106 0.000 1.136 61 G CA 0.379 45.342 45.100 -0.229 0.000 0.759 61 G HN 0.732 nan 8.290 nan 0.000 0.562 62 W N 0.509 121.804 121.300 -0.008 0.000 2.338 62 W HA 0.046 4.706 4.660 0.001 0.000 0.304 62 W C 2.655 179.176 176.519 0.004 0.000 1.212 62 W CA 0.742 58.091 57.345 0.007 0.000 1.264 62 W CB -0.054 29.415 29.460 0.015 0.000 1.142 62 W HN 0.231 nan 8.180 nan 0.000 0.512 63 E N 0.560 120.909 120.200 0.248 0.000 2.031 63 E HA -0.227 4.124 4.350 0.001 0.000 0.193 63 E C 1.998 178.631 176.600 0.055 0.000 0.994 63 E CA 1.680 58.162 56.400 0.138 0.000 0.800 63 E CB -0.408 29.379 29.700 0.145 0.000 0.752 63 E HN 0.299 nan 8.360 nan 0.000 0.447 64 I N 0.781 121.365 120.570 0.023 0.000 2.127 64 I HA -0.282 3.889 4.170 0.001 0.000 0.241 64 I C 2.599 178.707 176.117 -0.014 0.000 1.075 64 I CA 0.626 61.908 61.300 -0.031 0.000 1.334 64 I CB -0.312 37.657 38.000 -0.052 0.000 1.040 64 I HN 0.194 nan 8.210 nan 0.000 0.405 65 L N 1.346 122.577 121.223 0.014 0.000 2.012 65 L HA -0.248 4.093 4.340 0.001 0.000 0.210 65 L C 2.470 179.369 176.870 0.048 0.000 1.073 65 L CA 1.994 56.852 54.840 0.031 0.000 0.748 65 L CB -0.769 41.336 42.059 0.076 0.000 0.891 65 L HN 0.117 nan 8.230 nan 0.000 0.431 66 K N -1.322 119.123 120.400 0.076 0.000 2.057 66 K HA -0.177 4.144 4.320 0.001 0.000 0.207 66 K C 2.352 178.967 176.600 0.025 0.000 1.049 66 K CA 1.458 57.780 56.287 0.059 0.000 0.931 66 K CB -0.292 32.251 32.500 0.072 0.000 0.714 66 K HN 0.421 nan 8.250 nan 0.000 0.440 67 S N 0.187 115.892 115.700 0.008 0.000 2.383 67 S HA -0.125 4.345 4.470 0.001 0.000 0.227 67 S C 1.924 176.514 174.600 -0.017 0.000 1.026 67 S CA 1.224 59.415 58.200 -0.015 0.000 0.981 67 S CB -0.140 63.031 63.200 -0.048 0.000 0.818 67 S HN 0.298 nan 8.310 nan 0.000 0.472 68 M N 0.675 120.265 119.600 -0.016 0.000 2.065 68 M HA -0.085 4.396 4.480 0.001 0.000 0.259 68 M C 2.451 178.748 176.300 -0.006 0.000 1.071 68 M CA 1.480 56.771 55.300 -0.016 0.000 1.109 68 M CB -0.417 32.172 32.600 -0.018 0.000 1.313 68 M HN 0.148 nan 8.290 nan 0.000 0.408 69 R N 0.649 121.152 120.500 0.004 0.000 2.120 69 R HA -0.098 4.243 4.340 0.001 0.000 0.234 69 R C 1.759 178.062 176.300 0.005 0.000 1.123 69 R CA 1.297 57.402 56.100 0.008 0.000 0.975 69 R CB -0.981 29.330 30.300 0.018 0.000 0.866 69 R HN 0.579 nan 8.270 nan 0.000 0.446 70 E N 0.039 120.242 120.200 0.004 0.000 2.274 70 E HA -0.005 4.345 4.350 0.001 0.000 0.194 70 E C 1.004 177.603 176.600 -0.002 0.000 0.996 70 E CA 0.776 57.177 56.400 0.002 0.000 0.840 70 E CB 0.183 29.885 29.700 0.003 0.000 0.772 70 E HN 0.159 nan 8.360 nan 0.000 0.491 71 S N -0.840 114.857 115.700 -0.006 0.000 2.556 71 S HA 0.169 4.640 4.470 0.001 0.000 0.216 71 S C 1.197 175.791 174.600 -0.009 0.000 0.970 71 S CA 0.433 58.627 58.200 -0.010 0.000 0.912 71 S CB 1.031 64.221 63.200 -0.017 0.000 0.790 71 S HN 0.467 nan 8.310 nan 0.000 0.504 72 G N 1.199 109.996 108.800 -0.006 0.000 2.157 72 G HA2 -0.250 3.710 3.960 0.001 0.000 0.248 72 G HA3 -0.250 3.710 3.960 0.001 0.000 0.248 72 G C 0.112 175.009 174.900 -0.005 0.000 0.979 72 G CA -0.039 45.059 45.100 -0.005 0.000 0.650 72 G HN 0.424 nan 8.290 nan 0.000 0.529 73 V N 1.172 121.082 119.914 -0.007 0.000 2.381 73 V HA 0.184 4.305 4.120 0.001 0.000 0.257 73 V C 1.092 177.186 176.094 -0.000 0.000 1.057 73 V CA 0.813 63.109 62.300 -0.005 0.000 1.013 73 V CB 0.387 32.205 31.823 -0.009 0.000 1.069 73 V HN 0.466 nan 8.190 nan 0.000 0.484 74 N N 2.280 120.981 118.700 0.002 0.000 2.276 74 N HA 0.047 4.788 4.740 0.001 0.000 0.212 74 N C 0.280 175.794 175.510 0.007 0.000 1.127 74 N CA -0.242 52.810 53.050 0.004 0.000 0.834 74 N CB 0.295 38.785 38.487 0.004 0.000 1.014 74 N HN 0.607 nan 8.380 nan 0.000 0.491 75 T N 2.516 117.076 114.554 0.011 0.000 2.928 75 T HA 0.072 4.423 4.350 0.001 0.000 0.305 75 T C -2.250 172.451 174.700 0.001 0.000 1.035 75 T CA -0.781 61.329 62.100 0.018 0.000 1.145 75 T CB 0.680 69.574 68.868 0.043 0.000 0.963 75 T HN -0.029 nan 8.240 nan 0.000 0.545 76 P HA 0.165 nan 4.420 nan 0.000 0.264 76 P C -1.005 176.269 177.300 -0.044 0.000 1.183 76 P CA -0.033 63.056 63.100 -0.018 0.000 0.763 76 P CB 0.429 32.119 31.700 -0.017 0.000 0.807 77 V N 4.771 124.656 119.914 -0.048 0.000 2.638 77 V HA 0.383 4.503 4.120 0.001 0.000 0.306 77 V C -0.418 175.622 176.094 -0.090 0.000 1.052 77 V CA -0.656 61.597 62.300 -0.080 0.000 0.885 77 V CB 1.919 33.703 31.823 -0.065 0.000 0.999 77 V HN 0.308 nan 8.190 nan 0.000 0.424 78 L N 6.183 127.321 121.223 -0.142 0.000 2.325 78 L HA 0.684 5.025 4.340 0.001 0.000 0.281 78 L C -0.448 176.273 176.870 -0.248 0.000 1.004 78 L CA -0.248 54.492 54.840 -0.167 0.000 0.823 78 L CB 1.599 43.547 42.059 -0.184 0.000 1.236 78 L HN 0.527 nan 8.230 nan 0.000 0.415 79 M N 6.710 126.124 119.600 -0.311 0.000 2.108 79 M HA 0.342 4.822 4.480 0.001 0.000 0.354 79 M C -0.822 175.123 176.300 -0.591 0.000 1.229 79 M CA -0.085 54.899 55.300 -0.527 0.000 1.081 79 M CB 0.909 33.010 32.600 -0.832 0.000 1.606 79 M HN 0.562 nan 8.290 nan 0.000 0.467 80 L N 3.183 124.109 121.223 -0.495 0.000 2.324 80 L HA 0.541 4.882 4.340 0.001 0.000 0.274 80 L C -0.371 176.277 176.870 -0.370 0.000 1.012 80 L CA -0.002 54.574 54.840 -0.440 0.000 0.859 80 L CB 1.354 43.144 42.059 -0.449 0.000 1.224 80 L HN 0.832 nan 8.230 nan 0.000 0.429 81 T N 1.388 115.745 114.554 -0.328 0.000 2.843 81 T HA 0.491 4.841 4.350 0.001 0.000 0.302 81 T C 0.457 175.111 174.700 -0.077 0.000 1.232 81 T CA 0.263 62.222 62.100 -0.234 0.000 1.009 81 T CB 1.851 70.499 68.868 -0.367 0.000 1.254 81 T HN 0.482 nan 8.240 nan 0.000 0.504 82 A N 2.306 125.097 122.820 -0.047 0.000 2.238 82 A HA 0.403 4.723 4.320 0.001 0.000 0.208 82 A C 0.877 178.493 177.584 0.053 0.000 1.177 82 A CA 0.101 52.150 52.037 0.021 0.000 0.804 82 A CB -0.620 18.388 19.000 0.013 0.000 0.823 82 A HN 0.699 nan 8.150 nan 0.000 0.482 83 L N 1.701 122.945 121.223 0.034 0.000 2.375 83 L HA 0.105 4.446 4.340 0.001 0.000 0.276 83 L C 1.442 178.534 176.870 0.371 0.000 1.162 83 L CA -0.037 54.860 54.840 0.094 0.000 0.991 83 L CB 0.437 42.406 42.059 -0.150 0.000 1.315 83 L HN 0.467 nan 8.230 nan 0.000 0.431 84 S N -0.990 114.911 115.700 0.334 0.000 2.478 84 S HA -0.062 4.408 4.470 0.001 0.000 0.222 84 S C 0.748 175.493 174.600 0.242 0.000 1.008 84 S CA -0.339 58.034 58.200 0.288 0.000 0.928 84 S CB -0.062 63.249 63.200 0.185 0.000 0.781 84 S HN 0.605 nan 8.310 nan 0.000 0.518 85 D N 2.045 122.612 120.400 0.279 0.000 2.583 85 D HA -0.032 4.609 4.640 0.001 0.000 0.232 85 D C 1.271 177.524 176.300 -0.078 0.000 1.128 85 D CA 0.360 54.365 54.000 0.009 0.000 0.859 85 D CB 1.150 41.774 40.800 -0.293 0.000 1.169 85 D HN -0.016 nan 8.370 nan 0.000 0.481 86 V N 4.459 124.313 119.914 -0.100 0.000 2.370 86 V HA -0.275 3.845 4.120 0.001 0.000 0.252 86 V C 1.873 177.865 176.094 -0.171 0.000 1.068 86 V CA 2.348 64.577 62.300 -0.118 0.000 1.061 86 V CB -0.332 31.439 31.823 -0.087 0.000 0.656 86 V HN 0.647 nan 8.190 nan 0.000 0.455 87 E N -1.266 118.791 120.200 -0.239 0.000 2.204 87 E HA -0.211 4.139 4.350 0.001 0.000 0.195 87 E C 2.035 178.538 176.600 -0.161 0.000 0.990 87 E CA 1.562 57.820 56.400 -0.237 0.000 0.821 87 E CB -0.199 29.325 29.700 -0.293 0.000 0.750 87 E HN 0.802 nan 8.360 nan 0.000 0.477 88 Y N 0.783 121.068 120.300 -0.026 0.000 2.286 88 Y HA -0.036 4.515 4.550 0.002 0.000 0.293 88 Y C 2.275 178.051 175.900 -0.205 0.000 1.124 88 Y CA 0.554 58.708 58.100 0.091 0.000 1.178 88 Y CB -0.342 38.279 38.460 0.268 0.000 1.010 88 Y HN -0.063 nan 8.280 nan 0.000 0.536 89 R N -0.388 119.830 120.500 -0.470 0.000 2.083 89 R HA -0.126 4.215 4.340 0.001 0.000 0.237 89 R C 2.154 178.201 176.300 -0.421 0.000 1.137 89 R CA 1.727 57.180 56.100 -1.079 0.000 0.951 89 R CB -1.042 28.883 30.300 -0.625 0.000 0.851 89 R HN 0.208 nan 8.270 nan 0.000 0.434 90 V N 1.889 121.686 119.914 -0.195 0.000 2.343 90 V HA -0.263 3.857 4.120 0.001 0.000 0.247 90 V C 2.532 178.613 176.094 -0.021 0.000 1.051 90 V CA 1.879 64.128 62.300 -0.085 0.000 1.036 90 V CB -0.538 31.240 31.823 -0.074 0.000 0.654 90 V HN 0.358 nan 8.190 nan 0.000 0.451 91 K N 0.446 120.848 120.400 0.003 0.000 2.057 91 K HA -0.156 4.165 4.320 0.001 0.000 0.207 91 K C 2.158 178.863 176.600 0.176 0.000 1.049 91 K CA 1.810 58.114 56.287 0.027 0.000 0.931 91 K CB -0.644 31.819 32.500 -0.062 0.000 0.714 91 K HN 0.456 nan 8.250 nan 0.000 0.440 92 G N 1.596 110.619 108.800 0.371 0.000 2.433 92 G HA2 -0.207 3.754 3.960 0.001 0.000 0.216 92 G HA3 -0.207 3.754 3.960 0.001 0.000 0.216 92 G C 1.401 176.485 174.900 0.307 0.000 1.186 92 G CA 0.548 45.988 45.100 0.567 0.000 0.779 92 G HN 0.159 nan 8.290 nan 0.000 0.543 93 L N 1.135 122.471 121.223 0.189 0.000 2.046 93 L HA -0.049 4.292 4.340 0.001 0.000 0.208 93 L C 2.434 179.355 176.870 0.085 0.000 1.077 93 L CA 1.472 56.383 54.840 0.118 0.000 0.747 93 L CB -1.629 40.467 42.059 0.062 0.000 0.896 93 L HN 0.348 nan 8.230 nan 0.000 0.432 94 N N -0.902 117.837 118.700 0.065 0.000 2.166 94 N HA -0.162 4.579 4.740 0.001 0.000 0.186 94 N C 1.780 177.320 175.510 0.050 0.000 1.019 94 N CA 0.784 53.858 53.050 0.040 0.000 0.856 94 N CB -0.093 38.402 38.487 0.014 0.000 0.993 94 N HN 0.305 nan 8.380 nan 0.000 0.426 95 M N -0.617 119.033 119.600 0.083 0.000 2.549 95 M HA -0.002 4.479 4.480 0.001 0.000 0.260 95 M C 1.087 177.436 176.300 0.082 0.000 1.076 95 M CA 0.870 56.223 55.300 0.087 0.000 1.090 95 M CB 0.409 33.098 32.600 0.148 0.000 1.418 95 M HN 0.425 nan 8.290 nan 0.000 0.486 96 G N -0.450 108.399 108.800 0.082 0.000 2.227 96 G HA2 -0.070 3.890 3.960 0.001 0.000 0.168 96 G HA3 -0.070 3.890 3.960 0.001 0.000 0.168 96 G C 0.123 175.060 174.900 0.061 0.000 1.006 96 G CA -0.216 44.920 45.100 0.060 0.000 0.684 96 G HN 0.613 nan 8.290 nan 0.000 0.489 97 A N 0.527 123.402 122.820 0.092 0.000 2.445 97 A HA 0.548 4.869 4.320 0.001 0.000 0.242 97 A C 1.074 178.697 177.584 0.064 0.000 1.075 97 A CA 0.827 52.910 52.037 0.076 0.000 0.777 97 A CB 0.293 19.367 19.000 0.124 0.000 1.013 97 A HN 0.226 nan 8.150 nan 0.000 0.493 98 D N -0.188 120.231 120.400 0.033 0.000 2.271 98 D HA 0.019 4.660 4.640 0.001 0.000 0.206 98 D C -0.290 176.031 176.300 0.035 0.000 0.967 98 D CA 0.965 54.981 54.000 0.026 0.000 0.867 98 D CB 0.436 41.240 40.800 0.006 0.000 0.960 98 D HN 0.615 nan 8.370 nan 0.000 0.509 99 D N -1.402 119.020 120.400 0.037 0.000 2.583 99 D HA 0.240 4.881 4.640 0.001 0.000 0.248 99 D C -1.857 174.500 176.300 0.095 0.000 1.209 99 D CA -0.664 53.368 54.000 0.053 0.000 0.848 99 D CB 2.010 42.812 40.800 0.004 0.000 1.431 99 D HN -0.140 nan 8.370 nan 0.000 0.436 100 Y N 1.745 122.027 120.300 -0.030 0.000 2.332 100 Y HA 0.514 5.065 4.550 0.001 0.000 0.325 100 Y C -1.809 174.068 175.900 -0.039 0.000 1.054 100 Y CA -0.925 57.154 58.100 -0.034 0.000 1.119 100 Y CB 1.189 39.657 38.460 0.013 0.000 1.168 100 Y HN 0.302 nan 8.280 nan 0.000 0.439 101 L N 9.781 130.979 121.223 -0.042 0.000 2.376 101 L HA 0.723 5.063 4.340 0.001 0.000 0.275 101 L C -2.677 174.171 176.870 -0.037 0.000 0.987 101 L CA -2.293 52.541 54.840 -0.010 0.000 0.828 101 L CB 1.865 43.845 42.059 -0.132 0.000 1.249 101 L HN 0.365 nan 8.230 nan 0.000 0.409 102 P HA 0.286 nan 4.420 nan 0.000 0.278 102 P C -1.462 175.924 177.300 0.143 0.000 1.258 102 P CA -0.589 62.589 63.100 0.129 0.000 0.811 102 P CB 1.219 33.039 31.700 0.200 0.000 1.063 103 K N 1.177 121.664 120.400 0.144 0.000 2.164 103 K HA 0.485 4.806 4.320 0.001 0.000 0.258 103 K C -1.806 174.873 176.600 0.132 0.000 0.951 103 K CA -1.719 54.692 56.287 0.207 0.000 0.844 103 K CB 0.427 33.027 32.500 0.167 0.000 1.099 103 K HN 0.452 nan 8.250 nan 0.000 0.435 104 P HA 0.212 nan 4.420 nan 0.000 0.274 104 P C -0.998 176.392 177.300 0.151 0.000 1.256 104 P CA -0.318 62.829 63.100 0.079 0.000 0.795 104 P CB 0.402 32.087 31.700 -0.025 0.000 1.038 105 F N -2.222 117.728 119.950 -0.000 0.000 2.664 105 F HA 0.520 5.047 4.527 0.001 0.000 0.317 105 F C -0.927 174.874 175.800 0.001 0.000 1.108 105 F CA -1.304 56.697 58.000 0.001 0.000 0.957 105 F CB 1.073 40.069 39.000 -0.008 0.000 1.365 105 F HN 0.076 nan 8.300 nan 0.000 0.475 106 D N 2.720 123.197 120.400 0.127 0.000 2.313 106 D HA 0.103 4.743 4.640 0.001 0.000 0.239 106 D C 1.046 177.462 176.300 0.193 0.000 1.142 106 D CA -0.197 53.823 54.000 0.033 0.000 0.847 106 D CB 1.598 42.433 40.800 0.058 0.000 1.082 106 D HN 0.733 nan 8.370 nan 0.000 0.480 107 L N 5.083 126.342 121.223 0.061 0.000 2.137 107 L HA -0.198 4.142 4.340 0.001 0.000 0.213 107 L C 1.920 178.895 176.870 0.175 0.000 1.085 107 L CA 1.640 56.608 54.840 0.213 0.000 0.760 107 L CB -0.224 41.883 42.059 0.079 0.000 0.893 107 L HN 0.485 nan 8.230 nan 0.000 0.434 108 R N -0.368 120.198 120.500 0.110 0.000 2.075 108 R HA -0.202 4.139 4.340 0.001 0.000 0.232 108 R C 2.102 178.458 176.300 0.094 0.000 1.126 108 R CA 1.527 57.680 56.100 0.087 0.000 0.963 108 R CB -0.207 30.128 30.300 0.059 0.000 0.858 108 R HN 0.464 nan 8.270 nan 0.000 0.435 109 E N 0.820 121.087 120.200 0.111 0.000 2.150 109 E HA -0.190 4.161 4.350 0.001 0.000 0.193 109 E C 1.879 178.522 176.600 0.072 0.000 0.985 109 E CA 0.674 57.129 56.400 0.093 0.000 0.814 109 E CB 0.049 29.811 29.700 0.104 0.000 0.752 109 E HN 0.122 nan 8.360 nan 0.000 0.466 110 L N 1.810 123.096 121.223 0.105 0.000 1.994 110 L HA -0.157 4.183 4.340 0.001 0.000 0.208 110 L C 2.285 179.139 176.870 -0.026 0.000 1.071 110 L CA 1.735 56.565 54.840 -0.016 0.000 0.745 110 L CB -0.643 41.390 42.059 -0.045 0.000 0.892 110 L HN 0.424 nan 8.230 nan 0.000 0.431 111 I N -1.663 118.927 120.570 0.034 0.000 2.546 111 I HA -0.030 4.141 4.170 0.001 0.000 0.255 111 I C 2.265 178.416 176.117 0.057 0.000 1.163 111 I CA 1.526 62.850 61.300 0.039 0.000 1.457 111 I CB -2.066 36.005 38.000 0.119 0.000 1.092 111 I HN 0.260 nan 8.210 nan 0.000 0.434 112 A N 2.087 124.940 122.820 0.056 0.000 1.877 112 A HA -0.148 4.173 4.320 0.001 0.000 0.216 112 A C 2.499 180.102 177.584 0.032 0.000 1.186 112 A CA 1.484 53.553 52.037 0.053 0.000 0.620 112 A CB -0.605 18.424 19.000 0.049 0.000 0.822 112 A HN 0.452 nan 8.150 nan 0.000 0.443 113 R N -0.839 119.666 120.500 0.008 0.000 2.092 113 R HA -0.037 4.304 4.340 0.001 0.000 0.231 113 R C 2.037 178.316 176.300 -0.034 0.000 1.119 113 R CA 1.242 57.334 56.100 -0.012 0.000 0.970 113 R CB -0.495 29.788 30.300 -0.030 0.000 0.864 113 R HN 0.376 nan 8.270 nan 0.000 0.440 114 V N 1.995 121.870 119.914 -0.066 0.000 2.295 114 V HA -0.299 3.822 4.120 0.001 0.000 0.246 114 V C 2.475 178.530 176.094 -0.064 0.000 1.049 114 V CA 2.250 64.475 62.300 -0.124 0.000 1.024 114 V CB -0.526 31.153 31.823 -0.240 0.000 0.648 114 V HN 0.433 nan 8.190 nan 0.000 0.447 115 R N 1.252 121.772 120.500 0.032 0.000 2.115 115 R HA -0.009 4.332 4.340 0.001 0.000 0.230 115 R C 2.183 178.528 176.300 0.075 0.000 1.111 115 R CA 1.528 57.707 56.100 0.132 0.000 0.976 115 R CB -0.783 29.642 30.300 0.209 0.000 0.870 115 R HN 0.368 nan 8.270 nan 0.000 0.445 116 A N 1.785 124.631 122.820 0.043 0.000 1.933 116 A HA -0.021 4.300 4.320 0.001 0.000 0.218 116 A C 2.242 179.839 177.584 0.020 0.000 1.175 116 A CA 1.058 53.114 52.037 0.031 0.000 0.628 116 A CB -0.434 18.579 19.000 0.022 0.000 0.814 116 A HN 0.304 nan 8.150 nan 0.000 0.444 117 L N -0.106 121.120 121.223 0.004 0.000 2.005 117 L HA -0.138 4.203 4.340 0.001 0.000 0.207 117 L C 2.451 179.326 176.870 0.008 0.000 1.072 117 L CA 1.638 56.476 54.840 -0.004 0.000 0.744 117 L CB -0.589 41.452 42.059 -0.031 0.000 0.895 117 L HN 0.621 nan 8.230 nan 0.000 0.433 118 I N -2.599 117.981 120.570 0.017 0.000 3.083 118 I HA -0.163 4.008 4.170 0.001 0.000 0.273 118 I C 2.261 178.409 176.117 0.051 0.000 1.297 118 I CA 0.797 62.121 61.300 0.040 0.000 1.452 118 I CB -0.559 37.485 38.000 0.075 0.000 1.078 118 I HN 0.158 nan 8.210 nan 0.000 0.484 119 R N 1.517 122.044 120.500 0.045 0.000 2.346 119 R HA 0.152 4.493 4.340 0.001 0.000 0.199 119 R C 0.262 176.580 176.300 0.029 0.000 1.015 119 R CA 0.321 56.445 56.100 0.041 0.000 1.058 119 R CB 0.166 30.489 30.300 0.039 0.000 0.921 119 R HN 0.473 nan 8.270 nan 0.000 0.475 120 R N 0.000 120.515 120.500 0.025 0.000 2.786 120 R HA 0.000 4.341 4.340 0.001 0.000 0.208 120 R CA 0.000 56.111 56.100 0.019 0.000 0.921 120 R CB 0.000 30.309 30.300 0.015 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535