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 3d66_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQSGQVLAAL PRTSRQVQVL QNLTTTYEIV LWQPVTADLI VKKKQVHFFV DATA SEQUENCE NASDVDNVKA HLNVSGIPCS VLLADVEDLI QQQISNDTVS PRASASYYEQ DATA SEQUENCE YHSLNEIYSW IEFITERHPD MLTKIHIGSS FEKYPLYVLK VSGKEQTAKN DATA SEQUENCE AIWIDcGIHA REWISPAFcL WFIGHITQFY GIIGQYTNLL RLVDFYVMPV DATA SEQUENCE VNVDGYDYSW KKNRMWRKNR SFYANNHcIG TDLNRNFASK HWcEEGASSS DATA SEQUENCE ScSETYcGLY PESEPEVKAV ASFLRRNINQ IKAYISMHSY SQHIVFPYSY DATA SEQUENCE TRSKSKDHEE LSLVASEAVR AIEKTSKNTR YTHGHGSETL YLAPGGGDDW DATA SEQUENCE IYDLGIKYSF TIELRDTGTY GFLLPERYIK PTCREAFAAV SKIAWHVIRN DATA SEQUENCE V 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.557 177.584 -0.046 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.087 19.000 0.145 0.000 0.831 2 Q N -0.844 118.973 119.800 0.027 0.000 2.631 2 Q HA 0.353 4.692 4.340 -0.001 0.000 0.220 2 Q C 0.182 176.205 176.000 0.037 0.000 0.819 2 Q CA 0.796 56.602 55.803 0.005 0.000 0.914 2 Q CB 1.229 29.978 28.738 0.018 0.000 1.248 2 Q HN 0.819 nan 8.270 nan 0.000 0.629 3 S N -1.056 114.719 115.700 0.124 0.000 2.540 3 S HA 0.871 5.341 4.470 -0.001 0.000 0.275 3 S C -0.190 174.554 174.600 0.241 0.000 1.123 3 S CA -0.133 58.151 58.200 0.140 0.000 0.907 3 S CB 2.305 65.547 63.200 0.070 0.000 1.081 3 S HN 0.401 nan 8.310 nan 0.000 0.476 4 G N 1.585 110.533 108.800 0.248 0.000 2.498 4 G HA2 0.465 4.424 3.960 -0.001 0.000 0.181 4 G HA3 0.465 4.424 3.960 -0.001 0.000 0.181 4 G C -2.095 172.869 174.900 0.107 0.000 1.169 4 G CA -0.612 44.577 45.100 0.147 0.000 0.992 4 G HN 0.818 nan 8.290 nan 0.000 0.490 5 Q N -1.378 118.423 119.800 0.002 0.000 2.511 5 Q HA 0.625 4.964 4.340 -0.001 0.000 0.289 5 Q C -1.623 174.291 176.000 -0.142 0.000 1.021 5 Q CA -0.852 54.909 55.803 -0.070 0.000 0.785 5 Q CB 3.325 31.967 28.738 -0.159 0.000 1.472 5 Q HN 0.424 nan 8.270 nan 0.000 0.411 6 V N 2.452 122.197 119.914 -0.281 0.000 2.409 6 V HA 0.517 4.636 4.120 -0.001 0.000 0.291 6 V C -0.650 175.106 176.094 -0.564 0.000 1.020 6 V CA -0.547 61.428 62.300 -0.542 0.000 0.848 6 V CB 1.286 32.618 31.823 -0.818 0.000 0.990 6 V HN 0.510 nan 8.190 nan 0.000 0.430 7 L N 3.729 124.481 121.223 -0.784 0.000 2.342 7 L HA 0.912 5.252 4.340 -0.001 0.000 0.271 7 L C 0.191 176.673 176.870 -0.647 0.000 1.008 7 L CA -0.774 53.643 54.840 -0.705 0.000 0.818 7 L CB 2.004 43.600 42.059 -0.772 0.000 1.296 7 L HN 0.675 nan 8.230 nan 0.000 0.427 8 A N 1.570 124.208 122.820 -0.303 0.000 2.312 8 A HA 0.914 5.234 4.320 -0.001 0.000 0.328 8 A C -0.469 177.132 177.584 0.028 0.000 1.158 8 A CA -0.324 51.691 52.037 -0.036 0.000 0.821 8 A CB 1.427 20.440 19.000 0.023 0.000 1.170 8 A HN 0.831 nan 8.150 nan 0.000 0.490 9 A N 1.042 123.954 122.820 0.153 0.000 2.498 9 A HA 0.745 5.064 4.320 -0.001 0.000 0.298 9 A C -1.162 176.479 177.584 0.095 0.000 1.075 9 A CA -0.373 51.749 52.037 0.142 0.000 0.714 9 A CB 1.260 20.400 19.000 0.232 0.000 1.299 9 A HN 1.237 nan 8.150 nan 0.000 0.407 10 L N 2.929 124.187 121.223 0.058 0.000 2.488 10 L HA 0.357 4.696 4.340 -0.001 0.000 0.250 10 L C -2.465 174.417 176.870 0.021 0.000 1.280 10 L CA -1.906 52.954 54.840 0.033 0.000 0.929 10 L CB 1.943 44.017 42.059 0.025 0.000 1.200 10 L HN 0.508 nan 8.230 nan 0.000 0.495 11 P HA 0.154 nan 4.420 nan 0.000 0.271 11 P C -0.353 176.947 177.300 -0.000 0.000 1.216 11 P CA -0.125 62.979 63.100 0.007 0.000 0.776 11 P CB 1.184 32.883 31.700 -0.002 0.000 0.881 12 R N 0.377 120.876 120.500 -0.001 0.000 2.419 12 R HA 0.216 4.555 4.340 -0.001 0.000 0.235 12 R C 0.215 176.512 176.300 -0.006 0.000 0.899 12 R CA 0.296 56.394 56.100 -0.003 0.000 1.048 12 R CB 0.624 30.923 30.300 -0.001 0.000 1.182 12 R HN 0.494 nan 8.270 nan 0.000 0.544 13 T N -1.136 113.414 114.554 -0.007 0.000 2.883 13 T HA 0.160 4.510 4.350 -0.001 0.000 0.296 13 T C 0.931 175.623 174.700 -0.012 0.000 1.117 13 T CA -0.699 61.396 62.100 -0.009 0.000 1.006 13 T CB 2.000 70.863 68.868 -0.008 0.000 1.191 13 T HN -0.145 nan 8.240 nan 0.000 0.508 14 S N 0.845 116.537 115.700 -0.014 0.000 2.408 14 S HA -0.292 4.178 4.470 -0.001 0.000 0.241 14 S C 2.027 176.618 174.600 -0.016 0.000 1.080 14 S CA 1.714 59.904 58.200 -0.016 0.000 1.109 14 S CB -0.380 62.811 63.200 -0.015 0.000 0.966 14 S HN 0.581 nan 8.310 nan 0.000 0.449 15 R N 0.969 121.462 120.500 -0.012 0.000 2.073 15 R HA -0.058 4.282 4.340 -0.001 0.000 0.234 15 R C 2.794 179.090 176.300 -0.008 0.000 1.134 15 R CA 1.496 57.590 56.100 -0.009 0.000 0.952 15 R CB -0.334 29.962 30.300 -0.006 0.000 0.850 15 R HN 0.582 nan 8.270 nan 0.000 0.433 16 Q N 0.153 119.949 119.800 -0.007 0.000 2.079 16 Q HA -0.101 4.238 4.340 -0.001 0.000 0.200 16 Q C 2.292 178.283 176.000 -0.014 0.000 0.974 16 Q CA 1.344 57.144 55.803 -0.004 0.000 0.840 16 Q CB -0.124 28.614 28.738 0.000 0.000 0.898 16 Q HN 0.159 nan 8.270 nan 0.000 0.430 17 V N 1.376 121.278 119.914 -0.020 0.000 2.282 17 V HA -0.326 3.793 4.120 -0.001 0.000 0.249 17 V C 2.310 178.380 176.094 -0.041 0.000 1.057 17 V CA 2.222 64.503 62.300 -0.032 0.000 1.032 17 V CB -0.560 31.243 31.823 -0.032 0.000 0.645 17 V HN 0.421 nan 8.190 nan 0.000 0.447 18 Q N -0.939 118.841 119.800 -0.033 0.000 2.230 18 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 18 Q C 2.160 178.138 176.000 -0.037 0.000 0.963 18 Q CA 1.249 57.030 55.803 -0.036 0.000 0.866 18 Q CB 0.112 28.833 28.738 -0.028 0.000 0.931 18 Q HN 0.562 nan 8.270 nan 0.000 0.452 19 V N 0.600 120.500 119.914 -0.025 0.000 2.323 19 V HA -0.258 3.861 4.120 -0.001 0.000 0.244 19 V C 2.217 178.283 176.094 -0.047 0.000 1.041 19 V CA 1.340 63.633 62.300 -0.012 0.000 1.025 19 V CB -0.428 31.408 31.823 0.021 0.000 0.656 19 V HN 0.397 nan 8.190 nan 0.000 0.451 20 L N -0.482 120.701 121.223 -0.068 0.000 2.013 20 L HA -0.308 4.032 4.340 -0.001 0.000 0.212 20 L C 2.717 179.491 176.870 -0.162 0.000 1.073 20 L CA 1.902 56.659 54.840 -0.138 0.000 0.753 20 L CB -0.640 41.344 42.059 -0.125 0.000 0.890 20 L HN 0.401 nan 8.230 nan 0.000 0.432 21 Q N -0.351 119.380 119.800 -0.115 0.000 2.061 21 Q HA -0.229 4.111 4.340 -0.001 0.000 0.204 21 Q C 2.048 177.982 176.000 -0.110 0.000 0.984 21 Q CA 1.867 57.604 55.803 -0.110 0.000 0.846 21 Q CB -0.183 28.505 28.738 -0.083 0.000 0.902 21 Q HN 0.462 nan 8.270 nan 0.000 0.421 22 N N 0.474 119.118 118.700 -0.093 0.000 2.166 22 N HA -0.126 4.614 4.740 -0.001 0.000 0.186 22 N C 1.691 177.127 175.510 -0.123 0.000 1.019 22 N CA 0.868 53.861 53.050 -0.095 0.000 0.856 22 N CB -0.267 38.178 38.487 -0.068 0.000 0.993 22 N HN 0.156 nan 8.380 nan 0.000 0.426 23 L N 0.428 121.577 121.223 -0.123 0.000 1.990 23 L HA -0.265 4.074 4.340 -0.001 0.000 0.213 23 L C 2.508 179.322 176.870 -0.094 0.000 1.072 23 L CA 1.912 56.694 54.840 -0.098 0.000 0.755 23 L CB -1.123 40.846 42.059 -0.150 0.000 0.889 23 L HN 0.397 nan 8.230 nan 0.000 0.432 24 T N -4.606 109.855 114.554 -0.155 0.000 2.720 24 T HA -0.223 4.127 4.350 -0.001 0.000 0.268 24 T C 1.791 176.436 174.700 -0.091 0.000 1.037 24 T CA 1.908 63.931 62.100 -0.128 0.000 1.144 24 T CB -0.817 67.967 68.868 -0.141 0.000 0.864 24 T HN 0.244 nan 8.240 nan 0.000 0.444 25 T N 1.780 116.269 114.554 -0.109 0.000 2.652 25 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 25 T C 2.240 176.848 174.700 -0.153 0.000 1.039 25 T CA 2.040 64.073 62.100 -0.112 0.000 1.153 25 T CB -1.030 67.770 68.868 -0.112 0.000 0.863 25 T HN 0.546 nan 8.240 nan 0.000 0.428 26 T N 0.629 115.042 114.554 -0.235 0.000 2.614 26 T HA -0.016 4.333 4.350 -0.001 0.000 0.263 26 T C 0.587 175.009 174.700 -0.463 0.000 1.055 26 T CA 1.223 63.060 62.100 -0.438 0.000 1.162 26 T CB -0.307 68.100 68.868 -0.769 0.000 0.863 26 T HN 0.296 nan 8.240 nan 0.000 0.414 27 Y N 0.905 121.131 120.300 -0.124 0.000 2.480 27 Y HA 0.399 4.948 4.550 -0.001 0.000 0.323 27 Y C 0.641 176.495 175.900 -0.078 0.000 1.267 27 Y CA -1.300 56.738 58.100 -0.103 0.000 1.336 27 Y CB 0.442 38.824 38.460 -0.130 0.000 1.361 27 Y HN 0.026 nan 8.280 nan 0.000 0.518 28 E N 1.635 121.914 120.200 0.131 0.000 1.791 28 E HA 0.251 4.600 4.350 -0.001 0.000 0.263 28 E C -1.112 175.499 176.600 0.018 0.000 1.213 28 E CA 0.171 56.608 56.400 0.062 0.000 0.991 28 E CB -0.311 29.418 29.700 0.048 0.000 1.068 28 E HN 0.310 nan 8.360 nan 0.000 0.417 29 I N 2.297 122.894 120.570 0.044 0.000 2.509 29 I HA 0.282 4.451 4.170 -0.001 0.000 0.293 29 I C -0.616 175.587 176.117 0.144 0.000 1.020 29 I CA -1.116 60.217 61.300 0.054 0.000 1.088 29 I CB 2.035 40.026 38.000 -0.015 0.000 1.267 29 I HN 0.066 nan 8.210 nan 0.000 0.430 30 V N 6.937 127.022 119.914 0.284 0.000 2.350 30 V HA 0.342 4.462 4.120 -0.001 0.000 0.285 30 V C 0.226 176.573 176.094 0.421 0.000 1.014 30 V CA -0.577 61.935 62.300 0.354 0.000 0.831 30 V CB 1.509 33.621 31.823 0.481 0.000 1.000 30 V HN 0.505 nan 8.190 nan 0.000 0.433 31 L N 3.563 124.974 121.223 0.313 0.000 2.461 31 L HA 0.089 4.428 4.340 -0.001 0.000 0.272 31 L C 0.535 177.769 176.870 0.607 0.000 1.197 31 L CA 0.440 55.499 54.840 0.364 0.000 0.836 31 L CB 0.801 42.965 42.059 0.175 0.000 1.105 31 L HN 0.718 nan 8.230 nan 0.000 0.477 32 W N 0.083 121.577 121.300 0.324 0.000 2.846 32 W HA 0.156 4.816 4.660 -0.001 0.000 0.273 32 W C 0.565 177.211 176.519 0.211 0.000 1.081 32 W CA 0.039 57.626 57.345 0.403 0.000 1.692 32 W CB 0.246 29.982 29.460 0.460 0.000 1.106 32 W HN 0.368 nan 8.180 nan 0.000 0.577 33 Q N 1.240 121.276 119.800 0.394 0.000 2.269 33 Q HA 0.265 4.604 4.340 -0.001 0.000 0.263 33 Q C -2.702 173.302 176.000 0.007 0.000 0.983 33 Q CA -1.925 53.932 55.803 0.090 0.000 0.777 33 Q CB 2.809 31.558 28.738 0.017 0.000 1.273 33 Q HN -0.238 nan 8.270 nan 0.000 0.440 34 P HA 0.106 nan 4.420 nan 0.000 0.293 34 P C 0.719 177.961 177.300 -0.096 0.000 1.304 34 P CA -0.419 62.600 63.100 -0.136 0.000 0.767 34 P CB 0.763 32.330 31.700 -0.221 0.000 1.247 35 V N -1.901 117.892 119.914 -0.201 0.000 2.343 35 V HA -0.086 4.034 4.120 -0.001 0.000 0.247 35 V C 1.329 177.362 176.094 -0.102 0.000 1.051 35 V CA 2.364 64.580 62.300 -0.140 0.000 1.036 35 V CB -1.793 29.904 31.823 -0.210 0.000 0.654 35 V HN 0.788 nan 8.190 nan 0.000 0.451 36 T N -3.876 110.593 114.554 -0.143 0.000 2.906 36 T HA 0.751 5.100 4.350 -0.001 0.000 0.295 36 T C 0.744 175.380 174.700 -0.106 0.000 1.075 36 T CA -0.095 61.941 62.100 -0.105 0.000 1.005 36 T CB 2.157 70.959 68.868 -0.109 0.000 1.136 36 T HN 0.151 nan 8.240 nan 0.000 0.498 37 A N 1.010 123.777 122.820 -0.089 0.000 1.940 37 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 37 A C 1.878 179.407 177.584 -0.093 0.000 1.176 37 A CA 2.377 54.357 52.037 -0.094 0.000 0.631 37 A CB -1.459 17.484 19.000 -0.094 0.000 0.814 37 A HN 1.104 nan 8.150 nan 0.000 0.446 38 D N -0.095 120.251 120.400 -0.090 0.000 2.248 38 D HA -0.217 4.422 4.640 -0.001 0.000 0.191 38 D C 1.266 177.508 176.300 -0.095 0.000 1.013 38 D CA 1.773 55.721 54.000 -0.086 0.000 0.883 38 D CB -0.261 40.488 40.800 -0.086 0.000 0.915 38 D HN 0.451 nan 8.370 nan 0.000 0.448 39 L N 0.101 121.249 121.223 -0.124 0.000 2.685 39 L HA 0.271 4.610 4.340 -0.001 0.000 0.233 39 L C 0.117 176.918 176.870 -0.114 0.000 1.173 39 L CA -0.416 54.341 54.840 -0.138 0.000 0.961 39 L CB 0.086 42.008 42.059 -0.229 0.000 1.217 39 L HN 0.092 nan 8.230 nan 0.000 0.478 40 I N 1.642 122.156 120.570 -0.093 0.000 2.347 40 I HA 0.076 4.246 4.170 -0.001 0.000 0.294 40 I C 0.234 176.313 176.117 -0.062 0.000 1.090 40 I CA -0.233 61.021 61.300 -0.077 0.000 1.314 40 I CB 0.708 38.663 38.000 -0.074 0.000 1.423 40 I HN -0.094 nan 8.210 nan 0.000 0.503 41 V N 3.699 123.579 119.914 -0.056 0.000 2.850 41 V HA 0.455 4.574 4.120 -0.001 0.000 0.315 41 V C 1.020 177.093 176.094 -0.034 0.000 1.064 41 V CA -0.799 61.476 62.300 -0.043 0.000 0.979 41 V CB 1.750 33.548 31.823 -0.041 0.000 1.039 41 V HN 0.680 nan 8.190 nan 0.000 0.452 42 K N 1.182 121.566 120.400 -0.027 0.000 1.981 42 K HA -0.189 4.131 4.320 -0.001 0.000 0.228 42 K C 1.769 178.360 176.600 -0.016 0.000 1.050 42 K CA 2.608 58.883 56.287 -0.020 0.000 1.001 42 K CB -0.355 32.136 32.500 -0.016 0.000 0.738 42 K HN 0.719 nan 8.250 nan 0.000 0.447 43 K N 1.031 121.422 120.400 -0.015 0.000 2.574 43 K HA -0.030 4.290 4.320 -0.001 0.000 0.193 43 K C 0.221 176.813 176.600 -0.012 0.000 1.035 43 K CA 0.608 56.888 56.287 -0.010 0.000 0.982 43 K CB 0.124 32.618 32.500 -0.009 0.000 0.795 43 K HN 0.079 nan 8.250 nan 0.000 0.491 44 K N 1.396 121.784 120.400 -0.020 0.000 2.110 44 K HA 0.131 4.451 4.320 -0.001 0.000 0.263 44 K C -0.301 176.279 176.600 -0.033 0.000 0.975 44 K CA -0.380 55.889 56.287 -0.030 0.000 0.895 44 K CB 1.452 33.926 32.500 -0.043 0.000 1.060 44 K HN 0.001 nan 8.250 nan 0.000 0.448 45 Q N 1.584 121.355 119.800 -0.048 0.000 2.288 45 Q HA 0.211 4.551 4.340 -0.001 0.000 0.258 45 Q C -0.993 174.924 176.000 -0.139 0.000 0.957 45 Q CA -0.408 55.366 55.803 -0.049 0.000 0.919 45 Q CB 0.875 29.602 28.738 -0.018 0.000 1.185 45 Q HN 0.235 nan 8.270 nan 0.000 0.408 46 V N 4.987 124.888 119.914 -0.022 0.000 2.398 46 V HA 0.328 4.448 4.120 -0.001 0.000 0.286 46 V C -0.655 175.566 176.094 0.212 0.000 1.026 46 V CA -0.620 61.699 62.300 0.031 0.000 0.868 46 V CB 1.236 33.129 31.823 0.117 0.000 0.982 46 V HN 0.840 nan 8.190 nan 0.000 0.443 47 H N 5.083 124.296 119.070 0.238 0.000 2.492 47 H HA 0.794 5.350 4.556 -0.001 0.000 0.345 47 H C -0.839 174.670 175.328 0.301 0.000 1.136 47 H CA -0.652 55.489 56.048 0.156 0.000 1.202 47 H CB 1.869 31.757 29.762 0.210 0.000 1.524 47 H HN 0.670 nan 8.280 nan 0.000 0.506 48 F N 0.177 120.118 119.950 -0.014 0.000 2.725 48 F HA 0.316 4.843 4.527 -0.001 0.000 0.309 48 F C -2.028 173.603 175.800 -0.282 0.000 1.132 48 F CA -1.577 56.360 58.000 -0.104 0.000 0.957 48 F CB 0.668 39.664 39.000 -0.007 0.000 1.286 48 F HN 0.388 nan 8.300 nan 0.000 0.440 49 F N 2.836 122.633 119.950 -0.255 0.000 2.385 49 F HA 0.809 5.336 4.527 -0.001 0.000 0.336 49 F C -1.355 174.452 175.800 0.012 0.000 1.100 49 F CA -1.066 56.766 58.000 -0.280 0.000 1.116 49 F CB 1.564 40.464 39.000 -0.167 0.000 1.166 49 F HN 0.428 nan 8.300 nan 0.000 0.511 50 V N 5.654 124.984 119.914 -0.973 0.000 2.443 50 V HA 0.208 4.327 4.120 -0.001 0.000 0.293 50 V C -0.180 175.248 176.094 -1.111 0.000 1.021 50 V CA -1.153 60.680 62.300 -0.779 0.000 0.848 50 V CB 1.153 32.778 31.823 -0.330 0.000 0.998 50 V HN 0.870 nan 8.190 nan 0.000 0.424 51 N N 3.234 121.399 118.700 -0.892 0.000 2.283 51 N HA 0.078 4.818 4.740 -0.001 0.000 0.236 51 N C 1.319 176.694 175.510 -0.225 0.000 1.252 51 N CA 0.926 53.730 53.050 -0.409 0.000 0.856 51 N CB 1.156 39.579 38.487 -0.107 0.000 1.099 51 N HN 0.803 nan 8.380 nan 0.000 0.444 52 A N 2.216 124.992 122.820 -0.073 0.000 1.849 52 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 52 A C 2.245 179.794 177.584 -0.057 0.000 1.202 52 A CA 2.721 54.729 52.037 -0.048 0.000 0.629 52 A CB -1.672 17.329 19.000 0.003 0.000 0.834 52 A HN 0.902 nan 8.150 nan 0.000 0.447 53 S N 0.095 115.778 115.700 -0.030 0.000 2.399 53 S HA -0.270 4.199 4.470 -0.001 0.000 0.235 53 S C 1.107 175.685 174.600 -0.037 0.000 1.063 53 S CA 1.909 60.099 58.200 -0.018 0.000 1.070 53 S CB -0.640 62.564 63.200 0.007 0.000 0.904 53 S HN 0.606 nan 8.310 nan 0.000 0.456 54 D N 0.407 120.764 120.400 -0.072 0.000 2.369 54 D HA 0.284 4.923 4.640 -0.001 0.000 0.211 54 D C 1.795 177.967 176.300 -0.214 0.000 1.077 54 D CA 0.126 54.051 54.000 -0.126 0.000 0.842 54 D CB 0.257 41.000 40.800 -0.094 0.000 0.947 54 D HN 0.339 nan 8.370 nan 0.000 0.509 55 V N 1.505 121.319 119.914 -0.167 0.000 2.252 55 V HA -0.261 3.858 4.120 -0.001 0.000 0.249 55 V C 1.943 177.947 176.094 -0.150 0.000 1.056 55 V CA 1.822 64.022 62.300 -0.166 0.000 1.022 55 V CB -0.301 31.441 31.823 -0.135 0.000 0.641 55 V HN 0.109 nan 8.190 nan 0.000 0.445 56 D N -0.063 120.268 120.400 -0.116 0.000 2.144 56 D HA -0.113 4.527 4.640 -0.001 0.000 0.200 56 D C 2.093 178.335 176.300 -0.096 0.000 0.978 56 D CA 1.078 55.025 54.000 -0.088 0.000 0.833 56 D CB -0.435 40.330 40.800 -0.059 0.000 0.961 56 D HN 0.531 nan 8.370 nan 0.000 0.470 57 N N 0.573 119.190 118.700 -0.138 0.000 2.142 57 N HA -0.099 4.641 4.740 -0.001 0.000 0.186 57 N C 2.071 177.459 175.510 -0.202 0.000 1.023 57 N CA 0.740 53.705 53.050 -0.141 0.000 0.852 57 N CB -0.103 38.267 38.487 -0.194 0.000 0.998 57 N HN 0.090 nan 8.380 nan 0.000 0.424 58 V N 1.940 121.613 119.914 -0.401 0.000 2.407 58 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 58 V C 2.207 178.252 176.094 -0.083 0.000 1.055 58 V CA 1.551 63.639 62.300 -0.353 0.000 1.049 58 V CB -0.447 31.183 31.823 -0.322 0.000 0.662 58 V HN 0.256 nan 8.190 nan 0.000 0.455 59 K N 0.371 120.726 120.400 -0.076 0.000 2.097 59 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 59 K C 2.342 178.936 176.600 -0.010 0.000 1.050 59 K CA 1.320 57.587 56.287 -0.033 0.000 0.938 59 K CB -0.435 32.031 32.500 -0.056 0.000 0.718 59 K HN 0.462 nan 8.250 nan 0.000 0.442 60 A N 1.399 124.211 122.820 -0.015 0.000 1.883 60 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 60 A C 1.908 179.485 177.584 -0.013 0.000 1.186 60 A CA 1.486 53.513 52.037 -0.017 0.000 0.624 60 A CB -0.826 18.161 19.000 -0.023 0.000 0.822 60 A HN 0.316 nan 8.150 nan 0.000 0.444 61 H N -0.417 118.631 119.070 -0.037 0.000 2.319 61 H HA -0.081 4.474 4.556 -0.001 0.000 0.299 61 H C 2.116 177.442 175.328 -0.004 0.000 1.092 61 H CA 1.864 57.910 56.048 -0.004 0.000 1.302 61 H CB -0.180 29.594 29.762 0.020 0.000 1.373 61 H HN 0.401 nan 8.280 nan 0.000 0.497 62 L N 0.399 121.694 121.223 0.119 0.000 2.056 62 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 62 L C 2.485 179.375 176.870 0.034 0.000 1.078 62 L CA 0.928 55.812 54.840 0.074 0.000 0.749 62 L CB -0.446 41.657 42.059 0.074 0.000 0.901 62 L HN 0.233 nan 8.230 nan 0.000 0.433 63 N N 0.433 119.142 118.700 0.015 0.000 2.084 63 N HA -0.158 4.581 4.740 -0.001 0.000 0.190 63 N C 1.743 177.246 175.510 -0.012 0.000 1.030 63 N CA 1.331 54.379 53.050 -0.004 0.000 0.849 63 N CB -0.246 38.232 38.487 -0.016 0.000 1.012 63 N HN 0.012 nan 8.380 nan 0.000 0.423 64 V N -0.089 119.809 119.914 -0.025 0.000 2.490 64 V HA -0.107 4.012 4.120 -0.001 0.000 0.250 64 V C 1.612 177.692 176.094 -0.023 0.000 1.061 64 V CA 1.706 63.980 62.300 -0.043 0.000 1.064 64 V CB -0.379 31.386 31.823 -0.097 0.000 0.670 64 V HN 0.316 nan 8.190 nan 0.000 0.461 65 S N -0.548 115.152 115.700 -0.001 0.000 2.577 65 S HA 0.332 4.802 4.470 -0.001 0.000 0.219 65 S C 1.391 175.996 174.600 0.008 0.000 0.962 65 S CA 0.579 58.785 58.200 0.010 0.000 0.921 65 S CB 0.550 63.771 63.200 0.034 0.000 0.789 65 S HN 0.861 nan 8.310 nan 0.000 0.497 66 G N 2.142 110.945 108.800 0.005 0.000 2.246 66 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.273 66 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.273 66 G C -0.143 174.762 174.900 0.008 0.000 1.055 66 G CA -0.107 44.995 45.100 0.003 0.000 0.851 66 G HN 0.537 nan 8.290 nan 0.000 0.500 67 I N 1.610 122.190 120.570 0.016 0.000 2.336 67 I HA 0.354 4.524 4.170 -0.001 0.000 0.292 67 I C -1.375 174.755 176.117 0.021 0.000 0.991 67 I CA -2.529 58.785 61.300 0.022 0.000 1.227 67 I CB 1.513 39.535 38.000 0.036 0.000 1.366 67 I HN -0.056 nan 8.210 nan 0.000 0.466 68 P HA 0.072 nan 4.420 nan 0.000 0.272 68 P C -0.781 176.529 177.300 0.016 0.000 1.230 68 P CA -0.333 62.773 63.100 0.009 0.000 0.788 68 P CB 1.229 32.932 31.700 0.006 0.000 0.949 69 C N 1.909 121.209 119.300 -0.001 0.000 3.096 69 C HA 0.383 4.842 4.460 -0.001 0.000 0.391 69 C C -0.473 174.488 174.990 -0.048 0.000 1.085 69 C CA -0.134 58.877 59.018 -0.011 0.000 1.289 69 C CB -0.458 27.285 27.740 0.005 0.000 1.685 69 C HN 0.729 nan 8.230 nan 0.000 0.515 70 S N 3.885 119.541 115.700 -0.072 0.000 2.638 70 S HA 0.830 5.300 4.470 -0.001 0.000 0.298 70 S C -0.558 173.948 174.600 -0.156 0.000 1.111 70 S CA -0.707 57.433 58.200 -0.100 0.000 1.027 70 S CB 1.662 64.806 63.200 -0.092 0.000 1.064 70 S HN 0.920 nan 8.310 nan 0.000 0.525 71 V N 2.884 122.703 119.914 -0.158 0.000 2.432 71 V HA 0.178 4.297 4.120 -0.001 0.000 0.271 71 V C 0.491 176.457 176.094 -0.213 0.000 1.046 71 V CA -0.382 61.800 62.300 -0.197 0.000 0.945 71 V CB 0.715 32.443 31.823 -0.159 0.000 0.992 71 V HN 0.825 nan 8.190 nan 0.000 0.471 72 L N 5.739 126.795 121.223 -0.278 0.000 2.168 72 L HA 0.289 4.628 4.340 -0.001 0.000 0.203 72 L C 0.464 177.165 176.870 -0.281 0.000 1.078 72 L CA 1.493 56.152 54.840 -0.303 0.000 0.780 72 L CB -0.132 41.693 42.059 -0.391 0.000 0.939 72 L HN 0.438 nan 8.230 nan 0.000 0.451 73 L N -1.626 119.440 121.223 -0.262 0.000 2.404 73 L HA 0.454 4.793 4.340 -0.001 0.000 0.272 73 L C 0.588 177.374 176.870 -0.139 0.000 0.980 73 L CA -0.267 54.463 54.840 -0.183 0.000 0.836 73 L CB 1.758 43.731 42.059 -0.144 0.000 1.238 73 L HN -0.110 nan 8.230 nan 0.000 0.408 74 A N 1.278 124.037 122.820 -0.101 0.000 2.081 74 A HA 0.054 4.373 4.320 -0.001 0.000 0.214 74 A C 0.511 178.067 177.584 -0.047 0.000 1.158 74 A CA 0.768 52.756 52.037 -0.081 0.000 0.724 74 A CB 0.011 18.968 19.000 -0.072 0.000 0.826 74 A HN 0.670 nan 8.150 nan 0.000 0.463 75 D N -0.622 119.762 120.400 -0.026 0.000 2.364 75 D HA 0.321 4.960 4.640 -0.001 0.000 0.251 75 D C 0.781 177.088 176.300 0.012 0.000 1.282 75 D CA -0.253 53.746 54.000 -0.002 0.000 0.927 75 D CB 0.912 41.712 40.800 -0.000 0.000 1.267 75 D HN -0.124 nan 8.370 nan 0.000 0.531 76 V N 2.647 122.577 119.914 0.027 0.000 2.282 76 V HA -0.227 3.892 4.120 -0.001 0.000 0.249 76 V C 2.382 178.471 176.094 -0.007 0.000 1.057 76 V CA 2.295 64.606 62.300 0.019 0.000 1.032 76 V CB -0.335 31.517 31.823 0.048 0.000 0.645 76 V HN 0.627 nan 8.190 nan 0.000 0.447 77 E N -0.335 119.871 120.200 0.010 0.000 2.114 77 E HA -0.333 4.017 4.350 -0.001 0.000 0.199 77 E C 2.064 178.654 176.600 -0.016 0.000 1.008 77 E CA 1.920 58.316 56.400 -0.006 0.000 0.810 77 E CB -0.256 29.451 29.700 0.012 0.000 0.739 77 E HN 0.716 nan 8.360 nan 0.000 0.456 78 D N 0.151 120.550 120.400 -0.003 0.000 2.077 78 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 78 D C 2.354 178.651 176.300 -0.005 0.000 0.986 78 D CA 1.050 55.051 54.000 0.002 0.000 0.829 78 D CB -0.122 40.685 40.800 0.013 0.000 0.983 78 D HN 0.251 nan 8.370 nan 0.000 0.453 79 L N 0.851 122.074 121.223 0.000 0.000 2.021 79 L HA -0.244 4.095 4.340 -0.001 0.000 0.215 79 L C 2.698 179.527 176.870 -0.068 0.000 1.074 79 L CA 1.048 55.884 54.840 -0.006 0.000 0.760 79 L CB -0.330 41.744 42.059 0.024 0.000 0.889 79 L HN 0.163 nan 8.230 nan 0.000 0.433 80 I N -1.245 119.257 120.570 -0.112 0.000 2.286 80 I HA -0.296 3.873 4.170 -0.001 0.000 0.248 80 I C 2.649 178.695 176.117 -0.119 0.000 1.115 80 I CA 0.948 62.133 61.300 -0.191 0.000 1.392 80 I CB -0.388 37.490 38.000 -0.203 0.000 1.065 80 I HN 0.373 nan 8.210 nan 0.000 0.418 81 Q N 0.775 120.541 119.800 -0.056 0.000 2.050 81 Q HA -0.231 4.108 4.340 -0.001 0.000 0.202 81 Q C 2.235 178.241 176.000 0.009 0.000 0.980 81 Q CA 1.671 57.465 55.803 -0.015 0.000 0.840 81 Q CB -0.397 28.342 28.738 0.001 0.000 0.898 81 Q HN 0.656 nan 8.270 nan 0.000 0.424 82 Q N 0.224 120.030 119.800 0.010 0.000 2.124 82 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 82 Q C 2.130 178.172 176.000 0.070 0.000 0.977 82 Q CA 0.976 56.800 55.803 0.036 0.000 0.850 82 Q CB -0.190 28.565 28.738 0.029 0.000 0.901 82 Q HN 0.463 nan 8.270 nan 0.000 0.429 83 Q N 0.561 120.393 119.800 0.054 0.000 2.084 83 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 83 Q C 2.103 178.199 176.000 0.159 0.000 0.978 83 Q CA 1.071 56.960 55.803 0.143 0.000 0.844 83 Q CB -0.049 28.673 28.738 -0.026 0.000 0.898 83 Q HN 0.442 nan 8.270 nan 0.000 0.426 84 I N 0.781 121.371 120.570 0.033 0.000 2.676 84 I HA -0.200 3.969 4.170 -0.001 0.000 0.259 84 I C 2.475 178.733 176.117 0.236 0.000 1.194 84 I CA 0.785 62.121 61.300 0.061 0.000 1.473 84 I CB -0.188 37.826 38.000 0.022 0.000 1.096 84 I HN 0.213 nan 8.210 nan 0.000 0.443 85 S N 0.943 116.737 115.700 0.158 0.000 2.357 85 S HA -0.114 4.356 4.470 -0.001 0.000 0.221 85 S C 1.502 176.184 174.600 0.136 0.000 1.031 85 S CA 1.116 59.396 58.200 0.133 0.000 0.982 85 S CB -0.631 62.620 63.200 0.084 0.000 0.853 85 S HN 0.402 nan 8.310 nan 0.000 0.458 86 N N 2.190 120.973 118.700 0.138 0.000 2.461 86 N HA 0.148 4.888 4.740 -0.001 0.000 0.188 86 N C -0.259 175.335 175.510 0.140 0.000 1.134 86 N CA 0.373 53.486 53.050 0.106 0.000 0.878 86 N CB -0.325 38.201 38.487 0.064 0.000 0.972 86 N HN 0.500 nan 8.380 nan 0.000 0.456 87 D N 0.951 121.491 120.400 0.233 0.000 2.531 87 D HA -0.019 4.621 4.640 -0.001 0.000 0.239 87 D C 1.022 177.351 176.300 0.050 0.000 1.144 87 D CA 1.002 55.137 54.000 0.224 0.000 0.869 87 D CB 0.255 41.215 40.800 0.266 0.000 1.160 87 D HN 0.218 nan 8.370 nan 0.000 0.484 88 T N 2.081 116.581 114.554 -0.090 0.000 14.187 88 T HA -0.333 4.016 4.350 -0.001 0.000 0.419 88 T C 1.245 175.940 174.700 -0.009 0.000 1.441 88 T CA 2.791 64.851 62.100 -0.066 0.000 2.331 88 T CB -1.408 67.439 68.868 -0.035 0.000 2.757 88 T HN 1.108 nan 8.240 nan 0.000 0.233 89 V N -0.902 119.017 119.914 0.008 0.000 0.588 89 V HA -0.295 3.824 4.120 -0.001 0.000 0.092 89 V C 1.062 177.166 176.094 0.018 0.000 1.830 89 V CA 3.709 66.020 62.300 0.019 0.000 3.401 89 V CB -2.298 29.543 31.823 0.030 0.000 0.689 89 V HN 2.149 nan 8.190 nan 0.000 0.712 90 S N 2.234 117.954 115.700 0.032 0.000 2.621 90 S HA 0.798 5.267 4.470 -0.001 0.000 0.302 90 S C -2.546 172.086 174.600 0.053 0.000 1.093 90 S CA -1.120 57.106 58.200 0.043 0.000 1.017 90 S CB 2.144 65.380 63.200 0.059 0.000 1.077 90 S HN 0.583 nan 8.310 nan 0.000 0.517 91 P HA 0.327 nan 4.420 nan 0.000 0.274 91 P C 0.002 177.163 177.300 -0.232 0.000 1.256 91 P CA -0.619 62.422 63.100 -0.099 0.000 0.795 91 P CB 0.604 32.255 31.700 -0.082 0.000 1.038 92 R N 0.261 120.449 120.500 -0.520 0.000 2.313 92 R HA 0.177 4.517 4.340 -0.001 0.000 0.199 92 R C 1.277 176.947 176.300 -1.050 0.000 0.958 92 R CA 0.793 56.243 56.100 -1.083 0.000 1.047 92 R CB -0.415 29.105 30.300 -1.301 0.000 0.955 92 R HN 0.547 nan 8.270 nan 0.000 0.481 93 A N -0.362 122.192 122.820 -0.443 0.000 2.358 93 A HA 0.157 4.477 4.320 -0.001 0.000 0.223 93 A C 0.407 178.034 177.584 0.072 0.000 1.218 93 A CA -0.158 51.872 52.037 -0.011 0.000 0.942 93 A CB 0.400 19.534 19.000 0.223 0.000 1.005 93 A HN 0.286 nan 8.150 nan 0.000 0.514 94 S N 0.141 115.838 115.700 -0.006 0.000 2.560 94 S HA 0.437 4.907 4.470 -0.001 0.000 0.284 94 S C 1.430 176.128 174.600 0.164 0.000 1.327 94 S CA 0.004 58.245 58.200 0.069 0.000 1.055 94 S CB 1.233 64.460 63.200 0.046 0.000 0.868 94 S HN 1.142 nan 8.310 nan 0.000 0.506 95 A N 2.977 125.885 122.820 0.147 0.000 1.944 95 A HA -0.253 4.067 4.320 -0.001 0.000 0.222 95 A C 2.456 180.169 177.584 0.214 0.000 1.237 95 A CA 2.730 54.871 52.037 0.173 0.000 0.668 95 A CB -1.722 17.341 19.000 0.104 0.000 0.830 95 A HN 1.510 nan 8.150 nan 0.000 0.471 96 S N -2.809 112.978 115.700 0.144 0.000 2.501 96 S HA -0.062 4.407 4.470 -0.001 0.000 0.220 96 S C 1.724 176.375 174.600 0.084 0.000 0.997 96 S CA 0.846 59.110 58.200 0.107 0.000 0.919 96 S CB -0.689 62.551 63.200 0.068 0.000 0.778 96 S HN 0.624 nan 8.310 nan 0.000 0.523 97 Y N 1.756 122.015 120.300 -0.068 0.000 2.241 97 Y HA -0.195 4.355 4.550 -0.001 0.000 0.286 97 Y C 1.318 177.089 175.900 -0.216 0.000 1.166 97 Y CA 1.664 59.670 58.100 -0.157 0.000 1.203 97 Y CB -0.407 37.840 38.460 -0.354 0.000 0.977 97 Y HN 0.323 nan 8.280 nan 0.000 0.529 98 Y N 0.170 120.555 120.300 0.141 0.000 2.529 98 Y HA 0.084 4.633 4.550 -0.001 0.000 0.290 98 Y C 0.981 176.898 175.900 0.027 0.000 1.177 98 Y CA 0.497 58.619 58.100 0.037 0.000 1.305 98 Y CB -0.091 38.377 38.460 0.013 0.000 1.047 98 Y HN 0.222 nan 8.280 nan 0.000 0.522 99 E N 0.039 120.271 120.200 0.054 0.000 2.585 99 E HA 0.169 4.519 4.350 -0.001 0.000 0.206 99 E C -0.402 176.064 176.600 -0.223 0.000 1.007 99 E CA -0.026 56.357 56.400 -0.030 0.000 1.028 99 E CB 0.322 30.043 29.700 0.034 0.000 1.087 99 E HN 0.402 nan 8.360 nan 0.000 0.455 100 Q N 0.118 119.690 119.800 -0.380 0.000 2.331 100 Q HA 0.333 4.672 4.340 -0.001 0.000 0.272 100 Q C -1.301 174.257 176.000 -0.737 0.000 1.062 100 Q CA -0.859 54.675 55.803 -0.448 0.000 0.806 100 Q CB 1.806 30.405 28.738 -0.231 0.000 1.312 100 Q HN 0.137 nan 8.270 nan 0.000 0.431 101 Y N 1.316 121.490 120.300 -0.209 0.000 2.336 101 Y HA 0.256 4.806 4.550 -0.001 0.000 0.331 101 Y C 0.322 176.198 175.900 -0.039 0.000 1.211 101 Y CA 0.155 58.189 58.100 -0.110 0.000 1.346 101 Y CB 0.620 39.216 38.460 0.227 0.000 1.271 101 Y HN 0.468 nan 8.280 nan 0.000 0.538 102 H N -0.810 118.384 119.070 0.207 0.000 2.821 102 H HA 0.387 4.943 4.556 -0.001 0.000 0.373 102 H C -0.467 174.524 175.328 -0.563 0.000 1.165 102 H CA -1.489 54.470 56.048 -0.148 0.000 1.154 102 H CB 1.619 31.212 29.762 -0.281 0.000 1.765 102 H HN 0.626 nan 8.280 nan 0.000 0.549 103 S N 0.682 115.822 115.700 -0.935 0.000 2.600 103 S HA 0.046 4.515 4.470 -0.001 0.000 0.265 103 S C 1.431 175.703 174.600 -0.548 0.000 1.325 103 S CA -0.703 56.684 58.200 -1.355 0.000 1.002 103 S CB 1.042 63.610 63.200 -1.054 0.000 0.921 103 S HN 0.514 nan 8.310 nan 0.000 0.554 104 L N 1.566 122.513 121.223 -0.459 0.000 2.043 104 L HA -0.131 4.209 4.340 -0.001 0.000 0.212 104 L C 1.878 178.640 176.870 -0.180 0.000 1.075 104 L CA 1.975 56.676 54.840 -0.231 0.000 0.752 104 L CB -1.503 40.448 42.059 -0.179 0.000 0.891 104 L HN 0.807 nan 8.230 nan 0.000 0.432 105 N N -0.811 117.842 118.700 -0.079 0.000 2.106 105 N HA -0.209 4.531 4.740 -0.001 0.000 0.188 105 N C 1.777 177.332 175.510 0.076 0.000 1.029 105 N CA 1.142 54.253 53.050 0.102 0.000 0.848 105 N CB -0.147 38.382 38.487 0.069 0.000 1.007 105 N HN 0.388 nan 8.380 nan 0.000 0.423 106 E N 0.967 121.135 120.200 -0.052 0.000 2.085 106 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 106 E C 1.655 178.316 176.600 0.102 0.000 0.994 106 E CA 1.229 57.612 56.400 -0.029 0.000 0.801 106 E CB -0.323 29.274 29.700 -0.173 0.000 0.743 106 E HN 0.418 nan 8.360 nan 0.000 0.453 107 I N -0.620 119.988 120.570 0.063 0.000 2.202 107 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 107 I C 2.021 178.319 176.117 0.301 0.000 1.091 107 I CA 1.259 62.663 61.300 0.173 0.000 1.368 107 I CB -0.433 37.565 38.000 -0.003 0.000 1.058 107 I HN 0.167 nan 8.210 nan 0.000 0.410 108 Y N 0.984 121.418 120.300 0.223 0.000 2.207 108 Y HA -0.307 4.243 4.550 -0.000 0.000 0.287 108 Y C 2.942 178.944 175.900 0.169 0.000 1.156 108 Y CA 1.389 59.627 58.100 0.230 0.000 1.182 108 Y CB -0.135 38.464 38.460 0.232 0.000 0.979 108 Y HN 0.306 nan 8.280 nan 0.000 0.521 109 S N -1.786 114.106 115.700 0.321 0.000 2.458 109 S HA -0.169 4.300 4.470 -0.001 0.000 0.223 109 S C 1.531 176.255 174.600 0.206 0.000 1.019 109 S CA 0.224 58.546 58.200 0.204 0.000 0.937 109 S CB -0.879 62.406 63.200 0.143 0.000 0.788 109 S HN 0.639 nan 8.310 nan 0.000 0.511 110 W N 3.782 125.129 121.300 0.079 0.000 2.363 110 W HA 0.017 4.676 4.660 -0.001 0.000 0.296 110 W C 1.907 178.508 176.519 0.137 0.000 1.212 110 W CA 1.356 58.752 57.345 0.084 0.000 1.260 110 W CB -0.150 29.376 29.460 0.110 0.000 1.131 110 W HN 0.393 nan 8.180 nan 0.000 0.530 111 I N -1.007 119.623 120.570 0.100 0.000 2.546 111 I HA -0.149 4.020 4.170 -0.001 0.000 0.255 111 I C 1.834 177.796 176.117 -0.259 0.000 1.163 111 I CA 1.511 62.671 61.300 -0.234 0.000 1.457 111 I CB -0.656 37.362 38.000 0.030 0.000 1.092 111 I HN -0.101 nan 8.210 nan 0.000 0.434 112 E N 1.516 121.651 120.200 -0.109 0.000 2.077 112 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 112 E C 1.950 178.475 176.600 -0.124 0.000 0.989 112 E CA 1.513 57.849 56.400 -0.107 0.000 0.800 112 E CB -0.623 29.065 29.700 -0.020 0.000 0.746 112 E HN 0.683 nan 8.360 nan 0.000 0.452 113 F N 0.923 120.715 119.950 -0.262 0.000 2.069 113 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 113 F C 2.190 177.779 175.800 -0.351 0.000 1.113 113 F CA 1.261 59.097 58.000 -0.274 0.000 1.214 113 F CB -0.073 38.763 39.000 -0.273 0.000 0.978 113 F HN -0.031 nan 8.300 nan 0.000 0.474 114 I N -0.041 120.176 120.570 -0.588 0.000 2.353 114 I HA -0.218 3.952 4.170 -0.001 0.000 0.248 114 I C 2.498 178.295 176.117 -0.533 0.000 1.119 114 I CA 1.671 62.533 61.300 -0.728 0.000 1.417 114 I CB -1.306 36.109 38.000 -0.974 0.000 1.078 114 I HN 0.276 nan 8.210 nan 0.000 0.421 115 T N 0.347 114.644 114.554 -0.428 0.000 2.821 115 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 115 T C 1.615 176.187 174.700 -0.213 0.000 1.046 115 T CA 1.398 63.332 62.100 -0.276 0.000 1.139 115 T CB 0.027 68.753 68.868 -0.237 0.000 0.871 115 T HN 0.414 nan 8.240 nan 0.000 0.454 116 E N -0.076 119.979 120.200 -0.241 0.000 2.299 116 E HA 0.042 4.391 4.350 -0.001 0.000 0.193 116 E C 2.317 178.792 176.600 -0.209 0.000 0.998 116 E CA 0.234 56.518 56.400 -0.193 0.000 0.851 116 E CB 0.072 29.667 29.700 -0.174 0.000 0.795 116 E HN 0.342 nan 8.360 nan 0.000 0.492 117 R N 0.566 120.894 120.500 -0.286 0.000 2.127 117 R HA -0.008 4.332 4.340 -0.001 0.000 0.217 117 R C 0.455 176.771 176.300 0.028 0.000 1.074 117 R CA 0.853 56.830 56.100 -0.206 0.000 0.991 117 R CB 0.351 30.401 30.300 -0.418 0.000 0.895 117 R HN 0.221 nan 8.270 nan 0.000 0.450 118 H N -0.340 118.567 119.070 -0.271 0.000 2.336 118 H HA 0.209 4.764 4.556 -0.001 0.000 0.230 118 H C -2.127 173.095 175.328 -0.177 0.000 1.426 118 H CA -1.943 53.979 56.048 -0.211 0.000 1.359 118 H CB 1.804 31.438 29.762 -0.213 0.000 1.555 118 H HN 0.217 nan 8.280 nan 0.000 0.512 119 P HA -0.157 nan 4.420 nan 0.000 0.219 119 P C 1.379 178.642 177.300 -0.061 0.000 1.150 119 P CA 1.032 64.093 63.100 -0.065 0.000 0.814 119 P CB 0.231 31.888 31.700 -0.071 0.000 0.787 120 D N -1.875 118.477 120.400 -0.080 0.000 2.378 120 D HA -0.109 4.530 4.640 -0.001 0.000 0.222 120 D C 1.514 177.747 176.300 -0.111 0.000 0.980 120 D CA 1.086 55.032 54.000 -0.090 0.000 0.907 120 D CB -0.528 40.204 40.800 -0.113 0.000 0.899 120 D HN 0.245 nan 8.370 nan 0.000 0.527 121 M N -0.861 118.680 119.600 -0.100 0.000 2.504 121 M HA 0.227 4.706 4.480 -0.001 0.000 0.222 121 M C 0.147 176.410 176.300 -0.062 0.000 1.566 121 M CA 0.028 55.258 55.300 -0.117 0.000 1.099 121 M CB 1.298 33.809 32.600 -0.148 0.000 1.428 121 M HN -0.184 nan 8.290 nan 0.000 0.556 122 L N 1.308 122.500 121.223 -0.051 0.000 2.282 122 L HA 0.422 4.761 4.340 -0.001 0.000 0.288 122 L C -0.729 176.123 176.870 -0.029 0.000 1.033 122 L CA -0.373 54.440 54.840 -0.045 0.000 0.807 122 L CB 1.538 43.538 42.059 -0.099 0.000 1.209 122 L HN 0.068 nan 8.230 nan 0.000 0.423 123 T N 2.446 117.009 114.554 0.015 0.000 2.863 123 T HA 0.347 4.696 4.350 -0.001 0.000 0.285 123 T C -0.534 174.204 174.700 0.063 0.000 1.009 123 T CA -0.753 61.371 62.100 0.041 0.000 0.989 123 T CB 2.264 71.185 68.868 0.087 0.000 1.004 123 T HN 0.456 nan 8.240 nan 0.000 0.455 124 K N 3.622 124.046 120.400 0.040 0.000 2.244 124 K HA 0.700 5.020 4.320 -0.001 0.000 0.260 124 K C -0.981 175.703 176.600 0.139 0.000 0.951 124 K CA -0.829 55.483 56.287 0.042 0.000 0.826 124 K CB 0.759 33.197 32.500 -0.104 0.000 1.108 124 K HN 0.718 nan 8.250 nan 0.000 0.433 125 I N 1.397 122.114 120.570 0.245 0.000 2.534 125 I HA 0.280 4.449 4.170 -0.001 0.000 0.288 125 I C -0.869 175.500 176.117 0.420 0.000 1.077 125 I CA -0.949 60.544 61.300 0.321 0.000 1.051 125 I CB 1.772 39.962 38.000 0.317 0.000 1.234 125 I HN 0.693 nan 8.210 nan 0.000 0.425 126 H N 7.619 126.886 119.070 0.329 0.000 2.761 126 H HA 0.390 4.946 4.556 -0.000 0.000 0.284 126 H C 0.053 175.475 175.328 0.158 0.000 1.105 126 H CA -0.365 55.832 56.048 0.249 0.000 1.352 126 H CB 1.798 31.695 29.762 0.225 0.000 1.423 126 H HN 0.910 nan 8.280 nan 0.000 0.464 127 I N 2.111 122.552 120.570 -0.214 0.000 3.928 127 I HA 0.478 4.648 4.170 -0.001 0.000 0.335 127 I C 0.614 176.615 176.117 -0.193 0.000 1.325 127 I CA 0.163 61.417 61.300 -0.076 0.000 1.107 127 I CB 0.616 38.632 38.000 0.026 0.000 1.014 127 I HN 0.630 nan 8.210 nan 0.000 0.400 128 G N 0.043 108.502 108.800 -0.569 0.000 2.352 128 G HA2 0.337 4.296 3.960 -0.001 0.000 0.283 128 G HA3 0.337 4.296 3.960 -0.001 0.000 0.283 128 G C -1.473 173.275 174.900 -0.253 0.000 1.308 128 G CA -0.356 44.571 45.100 -0.288 0.000 0.892 128 G HN 0.119 nan 8.290 nan 0.000 0.504 129 S N -0.608 115.072 115.700 -0.034 0.000 2.549 129 S HA 0.793 5.262 4.470 -0.001 0.000 0.280 129 S C 0.378 175.030 174.600 0.085 0.000 1.109 129 S CA 0.047 58.276 58.200 0.048 0.000 0.905 129 S CB 1.630 64.872 63.200 0.070 0.000 1.081 129 S HN 1.642 nan 8.310 nan 0.000 0.477 130 S N 1.237 117.029 115.700 0.154 0.000 2.626 130 S HA 0.358 4.828 4.470 -0.001 0.000 0.257 130 S C 0.884 175.610 174.600 0.211 0.000 1.288 130 S CA -0.470 57.854 58.200 0.206 0.000 0.980 130 S CB -0.158 63.209 63.200 0.278 0.000 0.975 130 S HN 0.652 nan 8.310 nan 0.000 0.577 131 F N 1.177 121.187 119.950 0.100 0.000 2.216 131 F HA 0.007 4.534 4.527 -0.000 0.000 0.300 131 F C 1.904 177.762 175.800 0.096 0.000 1.085 131 F CA 1.495 59.534 58.000 0.065 0.000 1.326 131 F CB -0.209 38.811 39.000 0.033 0.000 1.027 131 F HN 0.697 nan 8.300 nan 0.000 0.497 132 E N 0.545 120.941 120.200 0.327 0.000 2.335 132 E HA 0.014 4.363 4.350 -0.001 0.000 0.191 132 E C 0.114 176.843 176.600 0.214 0.000 1.077 132 E CA -0.032 56.539 56.400 0.286 0.000 1.010 132 E CB -0.138 29.829 29.700 0.445 0.000 1.141 132 E HN 0.336 nan 8.360 nan 0.000 0.452 133 K N -0.399 120.064 120.400 0.106 0.000 3.088 133 K HA -0.244 4.076 4.320 -0.001 0.000 0.273 133 K C -0.677 175.915 176.600 -0.013 0.000 1.111 133 K CA 0.596 56.893 56.287 0.018 0.000 0.803 133 K CB -1.858 30.601 32.500 -0.070 0.000 1.226 133 K HN 0.286 nan 8.250 nan 0.000 0.485 134 Y N 1.069 121.420 120.300 0.085 0.000 2.301 134 Y HA 0.186 4.736 4.550 -0.000 0.000 0.328 134 Y C -1.590 174.352 175.900 0.069 0.000 1.242 134 Y CA -2.144 56.016 58.100 0.099 0.000 1.323 134 Y CB 0.484 39.081 38.460 0.228 0.000 1.266 134 Y HN -0.035 nan 8.280 nan 0.000 0.527 135 P HA 0.132 nan 4.420 nan 0.000 0.275 135 P C -1.181 176.056 177.300 -0.105 0.000 1.228 135 P CA -0.009 63.052 63.100 -0.066 0.000 0.786 135 P CB 0.988 32.492 31.700 -0.327 0.000 0.927 136 L N 3.652 124.702 121.223 -0.289 0.000 2.287 136 L HA 0.419 4.758 4.340 -0.001 0.000 0.287 136 L C -0.316 176.375 176.870 -0.298 0.000 1.022 136 L CA -0.764 53.965 54.840 -0.184 0.000 0.814 136 L CB 0.513 42.517 42.059 -0.092 0.000 1.217 136 L HN 0.317 nan 8.230 nan 0.000 0.420 137 Y N 2.272 122.662 120.300 0.150 0.000 2.393 137 Y HA 0.578 5.127 4.550 -0.001 0.000 0.341 137 Y C 0.042 175.983 175.900 0.068 0.000 0.988 137 Y CA -0.961 57.220 58.100 0.135 0.000 1.078 137 Y CB 2.145 40.736 38.460 0.219 0.000 1.203 137 Y HN 0.155 nan 8.280 nan 0.000 0.453 138 V N 4.696 124.741 119.914 0.219 0.000 2.667 138 V HA 0.469 4.589 4.120 -0.001 0.000 0.308 138 V C -0.397 175.796 176.094 0.165 0.000 1.048 138 V CA -1.043 61.309 62.300 0.088 0.000 0.928 138 V CB 2.023 33.786 31.823 -0.100 0.000 1.004 138 V HN 0.552 nan 8.190 nan 0.000 0.444 139 L N 3.808 125.116 121.223 0.143 0.000 2.305 139 L HA 0.529 4.868 4.340 -0.001 0.000 0.284 139 L C 0.026 177.011 176.870 0.192 0.000 1.013 139 L CA -0.477 54.450 54.840 0.145 0.000 0.819 139 L CB 1.534 43.659 42.059 0.110 0.000 1.227 139 L HN 0.592 nan 8.230 nan 0.000 0.417 140 K N 3.529 124.050 120.400 0.202 0.000 2.284 140 K HA 0.378 4.697 4.320 -0.001 0.000 0.287 140 K C -0.915 175.714 176.600 0.049 0.000 1.081 140 K CA -0.474 55.883 56.287 0.117 0.000 0.910 140 K CB 0.971 33.570 32.500 0.166 0.000 1.088 140 K HN 0.347 nan 8.250 nan 0.000 0.478 141 V N 4.282 124.238 119.914 0.070 0.000 2.432 141 V HA 0.264 4.383 4.120 -0.001 0.000 0.275 141 V C 0.212 176.347 176.094 0.070 0.000 1.043 141 V CA -0.075 62.282 62.300 0.094 0.000 0.925 141 V CB 0.824 32.772 31.823 0.209 0.000 0.985 141 V HN 1.052 nan 8.190 nan 0.000 0.466 142 S N 3.077 118.784 115.700 0.012 0.000 2.930 142 S HA 0.843 5.313 4.470 -0.001 0.000 0.306 142 S C 0.292 174.859 174.600 -0.056 0.000 1.238 142 S CA -0.048 58.151 58.200 -0.001 0.000 1.000 142 S CB 0.814 63.996 63.200 -0.030 0.000 1.342 142 S HN 2.025 nan 8.310 nan 0.000 0.575 143 G N 1.171 109.952 108.800 -0.031 0.000 2.681 143 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.320 143 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.320 143 G C -0.186 174.660 174.900 -0.090 0.000 1.339 143 G CA 0.431 45.508 45.100 -0.037 0.000 0.916 143 G HN 0.893 nan 8.290 nan 0.000 0.559 144 K N 0.902 121.276 120.400 -0.043 0.000 2.493 144 K HA 0.157 4.476 4.320 -0.001 0.000 0.207 144 K C 1.300 177.916 176.600 0.026 0.000 1.033 144 K CA 0.814 57.074 56.287 -0.044 0.000 1.161 144 K CB 0.164 32.648 32.500 -0.027 0.000 0.873 144 K HN 0.738 nan 8.250 nan 0.000 0.491 145 E N -0.719 119.509 120.200 0.047 0.000 2.653 145 E HA -0.041 4.309 4.350 -0.001 0.000 0.218 145 E C -0.025 176.597 176.600 0.037 0.000 0.911 145 E CA -0.169 56.261 56.400 0.050 0.000 1.355 145 E CB 0.367 30.113 29.700 0.077 0.000 1.314 145 E HN 0.106 nan 8.360 nan 0.000 0.686 146 Q N 1.412 121.231 119.800 0.031 0.000 2.434 146 Q HA -0.101 4.238 4.340 -0.001 0.000 0.288 146 Q C -0.806 175.205 176.000 0.019 0.000 1.372 146 Q CA 0.582 56.395 55.803 0.018 0.000 0.731 146 Q CB -1.613 27.131 28.738 0.010 0.000 1.126 146 Q HN 0.463 nan 8.270 nan 0.000 0.398 147 T N -0.952 113.614 114.554 0.020 0.000 2.900 147 T HA 0.581 4.930 4.350 -0.001 0.000 0.326 147 T C 0.685 175.394 174.700 0.015 0.000 1.145 147 T CA -0.086 62.024 62.100 0.017 0.000 0.963 147 T CB 0.643 69.522 68.868 0.018 0.000 1.512 147 T HN 0.490 nan 8.240 nan 0.000 0.552 148 A N 0.731 123.559 122.820 0.013 0.000 3.293 148 A HA 0.379 4.698 4.320 -0.001 0.000 0.282 148 A C 0.328 177.919 177.584 0.012 0.000 1.394 148 A CA -0.474 51.572 52.037 0.015 0.000 1.118 148 A CB -0.616 18.393 19.000 0.015 0.000 1.133 148 A HN 0.523 nan 8.150 nan 0.000 0.627 149 K N 0.391 120.796 120.400 0.007 0.000 2.258 149 K HA 0.376 4.696 4.320 -0.001 0.000 0.236 149 K C -0.458 176.138 176.600 -0.007 0.000 1.008 149 K CA -1.122 55.159 56.287 -0.011 0.000 0.869 149 K CB 0.878 33.360 32.500 -0.030 0.000 1.171 149 K HN 0.394 nan 8.250 nan 0.000 0.447 150 N N 0.192 118.877 118.700 -0.024 0.000 2.354 150 N HA 0.317 5.056 4.740 -0.001 0.000 0.246 150 N C -0.704 174.778 175.510 -0.046 0.000 1.285 150 N CA -0.070 52.971 53.050 -0.015 0.000 0.925 150 N CB 0.814 39.286 38.487 -0.025 0.000 1.174 150 N HN 0.623 nan 8.380 nan 0.000 0.478 151 A N 0.125 122.947 122.820 0.003 0.000 2.515 151 A HA 0.747 5.066 4.320 -0.001 0.000 0.296 151 A C -0.820 176.777 177.584 0.023 0.000 1.094 151 A CA -0.614 51.410 52.037 -0.021 0.000 0.718 151 A CB 1.144 20.251 19.000 0.179 0.000 1.307 151 A HN 0.543 nan 8.150 nan 0.000 0.408 152 I N 1.459 121.976 120.570 -0.089 0.000 2.509 152 I HA 0.356 4.525 4.170 -0.001 0.000 0.293 152 I C -0.882 175.443 176.117 0.346 0.000 1.020 152 I CA -0.466 60.879 61.300 0.075 0.000 1.088 152 I CB 1.797 39.714 38.000 -0.139 0.000 1.267 152 I HN 0.806 nan 8.210 nan 0.000 0.430 153 W N 8.292 129.746 121.300 0.257 0.000 2.478 153 W HA 0.667 5.326 4.660 -0.001 0.000 0.318 153 W C -1.964 174.621 176.519 0.109 0.000 1.062 153 W CA -0.785 56.730 57.345 0.284 0.000 1.210 153 W CB 1.302 30.968 29.460 0.343 0.000 1.325 153 W HN 0.312 nan 8.180 nan 0.000 0.496 154 I N 5.891 126.201 120.570 -0.434 0.000 2.447 154 I HA 0.117 4.286 4.170 -0.001 0.000 0.287 154 I C -0.719 174.945 176.117 -0.755 0.000 1.023 154 I CA -0.649 60.385 61.300 -0.444 0.000 1.083 154 I CB 1.944 39.763 38.000 -0.300 0.000 1.245 154 I HN 0.347 nan 8.210 nan 0.000 0.434 155 D N 5.125 125.232 120.400 -0.489 0.000 2.198 155 D HA 0.635 5.274 4.640 -0.001 0.000 0.247 155 D C -0.724 175.501 176.300 -0.126 0.000 1.010 155 D CA -0.320 53.534 54.000 -0.243 0.000 0.880 155 D CB 1.786 42.705 40.800 0.198 0.000 1.209 155 D HN 0.356 nan 8.370 nan 0.000 0.451 156 c N 0.302 118.847 118.600 -0.092 0.000 2.913 156 c HA 0.892 5.462 4.570 -0.001 0.000 0.322 156 c C 1.185 175.238 174.090 -0.062 0.000 1.292 156 c CA -0.055 56.231 56.329 -0.071 0.000 1.649 156 c CB 0.915 43.415 42.510 -0.016 0.000 2.139 156 c HN 1.089 nan 8.230 nan 0.000 0.475 157 G N 0.739 109.503 108.800 -0.060 0.000 2.249 157 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.273 157 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.273 157 G C 0.402 175.322 174.900 0.033 0.000 1.036 157 G CA 0.593 45.676 45.100 -0.028 0.000 0.824 157 G HN 0.772 nan 8.290 nan 0.000 0.504 158 I N -0.801 119.767 120.570 -0.004 0.000 2.252 158 I HA -0.012 4.158 4.170 -0.001 0.000 0.245 158 I C 1.351 177.469 176.117 0.003 0.000 1.102 158 I CA 0.992 62.292 61.300 -0.001 0.000 1.385 158 I CB -0.035 37.951 38.000 -0.024 0.000 1.064 158 I HN 0.385 nan 8.210 nan 0.000 0.414 159 H N -0.477 118.727 119.070 0.223 0.000 2.581 159 H HA 0.356 4.911 4.556 -0.001 0.000 0.308 159 H C 1.086 176.540 175.328 0.211 0.000 1.040 159 H CA -0.134 56.029 56.048 0.193 0.000 1.231 159 H CB 1.480 31.364 29.762 0.204 0.000 1.396 159 H HN 0.120 nan 8.280 nan 0.000 0.467 160 A N 4.193 127.232 122.820 0.365 0.000 1.929 160 A HA -0.305 4.014 4.320 -0.001 0.000 0.221 160 A C 2.262 180.156 177.584 0.517 0.000 1.211 160 A CA 2.159 54.484 52.037 0.481 0.000 0.657 160 A CB -0.412 18.902 19.000 0.524 0.000 0.827 160 A HN 0.881 nan 8.150 nan 0.000 0.462 161 R N 0.026 120.643 120.500 0.194 0.000 2.307 161 R HA 0.044 4.384 4.340 -0.001 0.000 0.199 161 R C -0.198 176.103 176.300 0.001 0.000 1.000 161 R CA 0.954 57.000 56.100 -0.089 0.000 1.023 161 R CB -0.311 29.623 30.300 -0.610 0.000 0.908 161 R HN 0.529 nan 8.270 nan 0.000 0.473 162 E N 1.033 121.395 120.200 0.271 0.000 1.979 162 E HA -0.005 4.345 4.350 -0.001 0.000 0.285 162 E C -0.387 176.496 176.600 0.471 0.000 1.188 162 E CA -0.490 56.143 56.400 0.388 0.000 1.214 162 E CB 0.055 30.001 29.700 0.409 0.000 1.210 162 E HN 0.339 nan 8.360 nan 0.000 0.477 163 W N 0.670 122.062 121.300 0.153 0.000 2.425 163 W HA -0.079 4.581 4.660 -0.001 0.000 0.277 163 W C 1.721 178.395 176.519 0.259 0.000 1.231 163 W CA -0.055 57.392 57.345 0.170 0.000 1.248 163 W CB -0.291 29.065 29.460 -0.173 0.000 1.117 163 W HN 0.448 nan 8.180 nan 0.000 0.568 164 I N -0.200 120.663 120.570 0.488 0.000 2.756 164 I HA -0.224 3.946 4.170 -0.001 0.000 0.262 164 I C 2.512 178.821 176.117 0.320 0.000 1.225 164 I CA 1.579 63.153 61.300 0.456 0.000 1.472 164 I CB -0.639 37.560 38.000 0.332 0.000 1.094 164 I HN -0.141 nan 8.210 nan 0.000 0.454 165 S N 0.949 116.810 115.700 0.270 0.000 2.329 165 S HA 0.039 4.509 4.470 -0.001 0.000 0.215 165 S C -0.258 174.441 174.600 0.164 0.000 1.031 165 S CA 1.291 59.601 58.200 0.183 0.000 0.985 165 S CB -1.167 62.098 63.200 0.107 0.000 0.917 165 S HN 0.277 nan 8.310 nan 0.000 0.441 166 P HA 0.064 nan 4.420 nan 0.000 0.220 166 P C 1.389 178.717 177.300 0.046 0.000 1.148 166 P CA 1.379 64.467 63.100 -0.019 0.000 0.803 166 P CB -0.276 31.270 31.700 -0.257 0.000 0.782 167 A N -0.526 122.380 122.820 0.143 0.000 1.873 167 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 167 A C 2.127 179.825 177.584 0.191 0.000 1.193 167 A CA 1.817 53.938 52.037 0.139 0.000 0.629 167 A CB -1.890 17.235 19.000 0.208 0.000 0.826 167 A HN 0.201 nan 8.150 nan 0.000 0.447 168 F N 0.194 120.203 119.950 0.097 0.000 2.102 168 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 168 F C 2.511 178.431 175.800 0.199 0.000 1.105 168 F CA 1.570 59.639 58.000 0.116 0.000 1.239 168 F CB -0.766 38.259 39.000 0.040 0.000 0.991 168 F HN 0.300 nan 8.300 nan 0.000 0.474 169 c N 0.834 119.491 118.600 0.094 0.000 2.401 169 c HA -0.195 4.375 4.570 -0.001 0.000 0.276 169 c C 2.887 177.005 174.090 0.048 0.000 1.233 169 c CA 1.189 57.518 56.329 -0.000 0.000 1.753 169 c CB -1.347 41.185 42.510 0.037 0.000 2.029 169 c HN 0.513 nan 8.230 nan 0.000 0.478 170 L N -1.333 119.899 121.223 0.016 0.000 1.994 170 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 170 L C 2.473 179.383 176.870 0.066 0.000 1.071 170 L CA 2.082 56.891 54.840 -0.051 0.000 0.745 170 L CB -1.068 40.828 42.059 -0.271 0.000 0.892 170 L HN 0.571 nan 8.230 nan 0.000 0.431 171 W N 0.613 121.851 121.300 -0.104 0.000 2.305 171 W HA -0.346 4.313 4.660 -0.001 0.000 0.308 171 W C 2.625 178.975 176.519 -0.281 0.000 1.226 171 W CA 2.025 59.235 57.345 -0.225 0.000 1.253 171 W CB -0.430 28.950 29.460 -0.133 0.000 1.146 171 W HN 0.066 nan 8.180 nan 0.000 0.507 172 F N 0.428 120.346 119.950 -0.054 0.000 2.075 172 F HA -0.241 4.286 4.527 -0.001 0.000 0.297 172 F C 2.183 177.947 175.800 -0.061 0.000 1.113 172 F CA 2.531 60.503 58.000 -0.046 0.000 1.218 172 F CB -0.725 38.054 39.000 -0.368 0.000 0.984 172 F HN -0.201 nan 8.300 nan 0.000 0.472 173 I N 0.274 120.894 120.570 0.082 0.000 2.179 173 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 173 I C 2.753 178.757 176.117 -0.189 0.000 1.088 173 I CA 1.470 62.771 61.300 0.002 0.000 1.357 173 I CB -1.282 36.883 38.000 0.276 0.000 1.051 173 I HN 0.350 nan 8.210 nan 0.000 0.409 174 G N -0.594 107.991 108.800 -0.359 0.000 2.442 174 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.219 174 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.219 174 G C 1.493 176.004 174.900 -0.650 0.000 1.141 174 G CA 1.181 45.837 45.100 -0.739 0.000 0.763 174 G HN 0.405 nan 8.290 nan 0.000 0.554 175 H N -0.052 118.514 119.070 -0.841 0.000 2.363 175 H HA 0.116 4.671 4.556 -0.001 0.000 0.301 175 H C 2.538 177.526 175.328 -0.566 0.000 1.074 175 H CA 1.064 56.641 56.048 -0.785 0.000 1.354 175 H CB -0.003 29.021 29.762 -1.231 0.000 1.397 175 H HN 0.192 nan 8.280 nan 0.000 0.516 176 I N 0.034 120.319 120.570 -0.475 0.000 2.179 176 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 176 I C 2.122 178.094 176.117 -0.241 0.000 1.088 176 I CA 1.502 62.563 61.300 -0.399 0.000 1.357 176 I CB -1.021 36.770 38.000 -0.349 0.000 1.051 176 I HN 0.360 nan 8.210 nan 0.000 0.409 177 T N 0.710 115.129 114.554 -0.225 0.000 2.624 177 T HA -0.288 4.061 4.350 -0.001 0.000 0.268 177 T C 1.878 176.504 174.700 -0.123 0.000 1.041 177 T CA 1.776 63.806 62.100 -0.117 0.000 1.159 177 T CB -0.279 68.455 68.868 -0.223 0.000 0.863 177 T HN 0.394 nan 8.240 nan 0.000 0.434 178 Q N -0.669 118.945 119.800 -0.310 0.000 2.167 178 Q HA 0.017 4.356 4.340 -0.001 0.000 0.202 178 Q C 1.498 177.070 176.000 -0.713 0.000 0.970 178 Q CA 1.238 56.731 55.803 -0.516 0.000 0.855 178 Q CB -0.079 28.197 28.738 -0.770 0.000 0.911 178 Q HN 0.530 nan 8.270 nan 0.000 0.438 179 F N -1.798 117.906 119.950 -0.411 0.000 2.678 179 F HA 0.133 4.659 4.527 -0.001 0.000 0.305 179 F C 0.146 175.861 175.800 -0.141 0.000 1.090 179 F CA -0.802 56.999 58.000 -0.332 0.000 1.272 179 F CB 0.220 38.890 39.000 -0.550 0.000 1.060 179 F HN -0.012 nan 8.300 nan 0.000 0.576 180 Y N 1.394 121.645 120.300 -0.083 0.000 2.729 180 Y HA 0.301 4.851 4.550 -0.001 0.000 0.331 180 Y C 1.374 177.287 175.900 0.022 0.000 1.208 180 Y CA 0.641 58.747 58.100 0.011 0.000 1.521 180 Y CB 0.292 38.745 38.460 -0.013 0.000 1.233 180 Y HN 0.359 nan 8.280 nan 0.000 0.539 181 G N 4.834 113.408 108.800 -0.375 0.000 2.212 181 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.266 181 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.266 181 G C 0.940 175.808 174.900 -0.055 0.000 0.978 181 G CA 0.726 45.696 45.100 -0.217 0.000 0.632 181 G HN 0.709 nan 8.290 nan 0.000 0.537 182 I N 0.163 120.738 120.570 0.009 0.000 2.429 182 I HA 0.291 4.461 4.170 -0.001 0.000 0.247 182 I C 1.082 177.265 176.117 0.110 0.000 1.099 182 I CA 0.758 62.097 61.300 0.065 0.000 1.422 182 I CB 0.130 38.197 38.000 0.111 0.000 1.112 182 I HN 0.149 nan 8.210 nan 0.000 0.430 183 I N 0.287 120.968 120.570 0.184 0.000 2.362 183 I HA 0.200 4.369 4.170 -0.001 0.000 0.289 183 I C 1.282 177.457 176.117 0.096 0.000 0.994 183 I CA -0.243 61.156 61.300 0.165 0.000 1.158 183 I CB 1.745 39.919 38.000 0.290 0.000 1.315 183 I HN 0.024 nan 8.210 nan 0.000 0.451 184 G N 3.692 112.500 108.800 0.013 0.000 2.422 184 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 184 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 184 G C 1.238 176.143 174.900 0.009 0.000 1.146 184 G CA 0.489 45.582 45.100 -0.012 0.000 0.769 184 G HN 0.714 nan 8.290 nan 0.000 0.547 185 Q N -0.611 119.166 119.800 -0.038 0.000 2.082 185 Q HA -0.269 4.071 4.340 -0.001 0.000 0.211 185 Q C 2.287 178.327 176.000 0.067 0.000 1.002 185 Q CA 2.115 57.889 55.803 -0.048 0.000 0.868 185 Q CB -0.328 28.276 28.738 -0.223 0.000 0.931 185 Q HN 0.620 nan 8.270 nan 0.000 0.414 186 Y N -0.107 120.294 120.300 0.167 0.000 2.293 186 Y HA -0.139 4.411 4.550 -0.001 0.000 0.291 186 Y C 2.606 178.575 175.900 0.115 0.000 1.137 186 Y CA 1.524 59.743 58.100 0.197 0.000 1.202 186 Y CB -0.672 37.892 38.460 0.173 0.000 0.990 186 Y HN 0.154 nan 8.280 nan 0.000 0.537 187 T N 0.042 114.636 114.554 0.068 0.000 2.788 187 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 187 T C 1.632 176.386 174.700 0.090 0.000 1.044 187 T CA 1.551 63.557 62.100 -0.156 0.000 1.139 187 T CB -0.269 68.436 68.868 -0.272 0.000 0.867 187 T HN 0.342 nan 8.240 nan 0.000 0.454 188 N N 1.060 119.860 118.700 0.167 0.000 2.270 188 N HA 0.094 4.833 4.740 -0.001 0.000 0.181 188 N C 1.816 177.491 175.510 0.274 0.000 1.016 188 N CA 0.339 53.542 53.050 0.255 0.000 0.870 188 N CB -0.511 38.189 38.487 0.355 0.000 0.979 188 N HN 0.284 nan 8.380 nan 0.000 0.431 189 L N 0.893 122.313 121.223 0.328 0.000 1.943 189 L HA -0.115 4.225 4.340 -0.001 0.000 0.215 189 L C 1.940 178.874 176.870 0.108 0.000 1.074 189 L CA 1.381 56.296 54.840 0.125 0.000 0.759 189 L CB -0.459 41.794 42.059 0.325 0.000 0.888 189 L HN 0.134 nan 8.230 nan 0.000 0.433 190 L N -0.425 120.960 121.223 0.269 0.000 2.265 190 L HA -0.224 4.116 4.340 -0.001 0.000 0.215 190 L C 2.726 179.699 176.870 0.172 0.000 1.117 190 L CA 0.827 55.829 54.840 0.269 0.000 0.782 190 L CB -0.480 41.821 42.059 0.403 0.000 0.914 190 L HN 0.364 nan 8.230 nan 0.000 0.441 191 R N 0.497 121.096 120.500 0.166 0.000 2.120 191 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 191 R C 1.980 178.304 176.300 0.040 0.000 1.123 191 R CA 1.324 57.492 56.100 0.113 0.000 0.975 191 R CB 0.043 30.410 30.300 0.112 0.000 0.866 191 R HN 0.358 nan 8.270 nan 0.000 0.446 192 L N -0.894 120.317 121.223 -0.019 0.000 2.470 192 L HA 0.261 4.601 4.340 -0.001 0.000 0.219 192 L C 0.521 177.314 176.870 -0.127 0.000 1.071 192 L CA -0.147 54.645 54.840 -0.081 0.000 0.850 192 L CB 0.898 42.869 42.059 -0.147 0.000 1.040 192 L HN -0.053 nan 8.230 nan 0.000 0.475 193 V N -0.909 118.909 119.914 -0.160 0.000 3.102 193 V HA 0.456 4.576 4.120 -0.001 0.000 0.312 193 V C -1.586 174.371 176.094 -0.229 0.000 1.135 193 V CA -0.687 61.471 62.300 -0.236 0.000 1.022 193 V CB 2.830 34.429 31.823 -0.373 0.000 1.056 193 V HN -0.045 nan 8.190 nan 0.000 0.436 194 D N 1.452 121.663 120.400 -0.314 0.000 2.350 194 D HA 0.611 5.250 4.640 -0.001 0.000 0.238 194 D C -1.294 174.693 176.300 -0.521 0.000 0.989 194 D CA 0.220 54.050 54.000 -0.283 0.000 0.921 194 D CB 1.801 42.450 40.800 -0.252 0.000 1.297 194 D HN 0.293 nan 8.370 nan 0.000 0.490 195 F N 0.488 120.374 119.950 -0.108 0.000 2.546 195 F HA 0.428 4.954 4.527 -0.001 0.000 0.320 195 F C -0.579 175.108 175.800 -0.187 0.000 1.076 195 F CA -0.804 57.175 58.000 -0.035 0.000 0.928 195 F CB 1.348 40.443 39.000 0.158 0.000 1.189 195 F HN 0.128 nan 8.300 nan 0.000 0.465 196 Y N 1.960 122.440 120.300 0.299 0.000 2.345 196 Y HA 0.592 5.141 4.550 -0.001 0.000 0.331 196 Y C -0.590 175.233 175.900 -0.128 0.000 0.959 196 Y CA -1.089 57.121 58.100 0.183 0.000 1.204 196 Y CB 1.643 40.364 38.460 0.435 0.000 1.135 196 Y HN 0.187 nan 8.280 nan 0.000 0.477 197 V N 5.606 125.516 119.914 -0.008 0.000 2.409 197 V HA 0.372 4.492 4.120 -0.001 0.000 0.291 197 V C -0.289 175.665 176.094 -0.234 0.000 1.020 197 V CA -0.843 61.348 62.300 -0.181 0.000 0.848 197 V CB 1.686 33.517 31.823 0.013 0.000 0.990 197 V HN 0.788 nan 8.190 nan 0.000 0.430 198 M N 8.379 127.720 119.600 -0.431 0.000 2.060 198 M HA 0.389 4.869 4.480 -0.001 0.000 0.342 198 M C -1.784 174.449 176.300 -0.112 0.000 1.031 198 M CA -1.992 53.159 55.300 -0.248 0.000 0.981 198 M CB 2.113 34.532 32.600 -0.302 0.000 1.376 198 M HN 0.350 nan 8.290 nan 0.000 0.397 199 P HA -0.068 nan 4.420 nan 0.000 0.215 199 P C -0.200 177.055 177.300 -0.075 0.000 1.153 199 P CA 0.980 64.074 63.100 -0.009 0.000 0.853 199 P CB 0.131 31.876 31.700 0.075 0.000 0.788 200 V N 0.036 119.913 119.914 -0.062 0.000 2.462 200 V HA 0.101 4.221 4.120 -0.001 0.000 0.288 200 V C 1.337 177.432 176.094 0.002 0.000 1.020 200 V CA -0.332 61.904 62.300 -0.106 0.000 0.857 200 V CB 1.896 33.584 31.823 -0.226 0.000 1.013 200 V HN -0.247 nan 8.190 nan 0.000 0.431 201 V N 2.827 122.768 119.914 0.045 0.000 2.323 201 V HA -0.067 4.053 4.120 -0.001 0.000 0.244 201 V C 1.574 177.739 176.094 0.118 0.000 1.041 201 V CA 1.812 64.182 62.300 0.116 0.000 1.025 201 V CB -0.215 31.710 31.823 0.171 0.000 0.656 201 V HN 0.892 nan 8.190 nan 0.000 0.451 202 N N 0.434 119.205 118.700 0.118 0.000 2.994 202 N HA 0.087 4.827 4.740 -0.001 0.000 0.306 202 N C 0.968 176.590 175.510 0.187 0.000 1.348 202 N CA 0.047 53.194 53.050 0.162 0.000 1.109 202 N CB 0.266 38.866 38.487 0.189 0.000 1.415 202 N HN 0.084 nan 8.380 nan 0.000 0.529 203 V N 0.501 120.499 119.914 0.140 0.000 2.242 203 V HA -0.387 3.733 4.120 -0.001 0.000 0.257 203 V C 1.542 177.709 176.094 0.122 0.000 1.073 203 V CA 2.345 64.716 62.300 0.118 0.000 1.058 203 V CB -0.345 31.560 31.823 0.138 0.000 0.664 203 V HN 0.489 nan 8.190 nan 0.000 0.451 204 D N -0.094 120.390 120.400 0.139 0.000 2.104 204 D HA -0.118 4.521 4.640 -0.001 0.000 0.194 204 D C 2.093 178.501 176.300 0.181 0.000 0.994 204 D CA 1.746 55.819 54.000 0.123 0.000 0.830 204 D CB -0.759 40.151 40.800 0.182 0.000 0.959 204 D HN 0.526 nan 8.370 nan 0.000 0.452 205 G N -0.827 108.140 108.800 0.277 0.000 2.421 205 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 205 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 205 G C 1.566 176.753 174.900 0.477 0.000 1.143 205 G CA 0.407 45.765 45.100 0.430 0.000 0.784 205 G HN 0.248 nan 8.290 nan 0.000 0.541 206 Y N 1.742 122.205 120.300 0.271 0.000 2.097 206 Y HA -0.186 4.364 4.550 -0.001 0.000 0.282 206 Y C 2.377 178.448 175.900 0.285 0.000 1.152 206 Y CA 2.057 60.314 58.100 0.262 0.000 1.136 206 Y CB -0.523 38.000 38.460 0.106 0.000 0.975 206 Y HN 0.318 nan 8.280 nan 0.000 0.498 207 D N -1.357 119.104 120.400 0.102 0.000 2.104 207 D HA -0.291 4.348 4.640 -0.001 0.000 0.194 207 D C 2.122 178.480 176.300 0.097 0.000 0.994 207 D CA 1.609 55.593 54.000 -0.027 0.000 0.830 207 D CB -0.655 40.099 40.800 -0.077 0.000 0.959 207 D HN 0.470 nan 8.370 nan 0.000 0.452 208 Y N 0.632 120.942 120.300 0.017 0.000 2.241 208 Y HA -0.251 4.298 4.550 -0.001 0.000 0.286 208 Y C 2.435 178.365 175.900 0.051 0.000 1.166 208 Y CA 2.014 60.095 58.100 -0.032 0.000 1.203 208 Y CB -0.418 37.923 38.460 -0.197 0.000 0.977 208 Y HN 0.119 nan 8.280 nan 0.000 0.529 209 S N -1.828 114.043 115.700 0.285 0.000 2.436 209 S HA -0.165 4.305 4.470 -0.001 0.000 0.228 209 S C 1.680 176.424 174.600 0.241 0.000 1.014 209 S CA 0.657 59.029 58.200 0.286 0.000 0.950 209 S CB -0.885 62.591 63.200 0.459 0.000 0.784 209 S HN 0.573 nan 8.310 nan 0.000 0.504 210 W N 2.176 123.506 121.300 0.050 0.000 2.409 210 W HA 0.292 4.952 4.660 -0.000 0.000 0.299 210 W C 2.601 179.102 176.519 -0.030 0.000 1.203 210 W CA 0.722 58.092 57.345 0.041 0.000 1.298 210 W CB 0.044 29.375 29.460 -0.214 0.000 1.127 210 W HN 0.284 nan 8.180 nan 0.000 0.528 211 K N -0.635 119.826 120.400 0.103 0.000 2.202 211 K HA 0.068 4.387 4.320 -0.001 0.000 0.201 211 K C 1.629 178.129 176.600 -0.166 0.000 1.051 211 K CA 0.896 57.170 56.287 -0.022 0.000 0.977 211 K CB 0.108 32.580 32.500 -0.047 0.000 0.792 211 K HN 0.049 nan 8.250 nan 0.000 0.469 212 K N -0.913 119.268 120.400 -0.365 0.000 2.493 212 K HA 0.093 4.412 4.320 -0.001 0.000 0.201 212 K C 0.007 176.397 176.600 -0.350 0.000 1.355 212 K CA 0.062 56.063 56.287 -0.477 0.000 0.953 212 K CB 0.751 32.687 32.500 -0.941 0.000 1.316 212 K HN -0.089 nan 8.250 nan 0.000 0.522 213 N N 1.034 119.551 118.700 -0.305 0.000 2.629 213 N HA 0.097 4.836 4.740 -0.001 0.000 0.277 213 N C -0.100 175.436 175.510 0.043 0.000 1.188 213 N CA -0.050 52.975 53.050 -0.042 0.000 0.835 213 N CB 1.453 40.036 38.487 0.160 0.000 1.420 213 N HN -0.185 nan 8.380 nan 0.000 0.542 214 R N 3.017 123.466 120.500 -0.085 0.000 2.152 214 R HA 0.112 4.451 4.340 -0.001 0.000 0.232 214 R C 1.067 177.256 176.300 -0.185 0.000 1.117 214 R CA 1.655 57.633 56.100 -0.204 0.000 0.981 214 R CB -0.008 30.066 30.300 -0.376 0.000 0.870 214 R HN 0.579 nan 8.270 nan 0.000 0.451 215 M N -0.766 118.785 119.600 -0.082 0.000 2.563 215 M HA 0.063 4.543 4.480 -0.001 0.000 0.231 215 M C 0.029 176.342 176.300 0.022 0.000 1.136 215 M CA -0.449 54.803 55.300 -0.081 0.000 1.026 215 M CB -0.963 31.658 32.600 0.035 0.000 1.597 215 M HN 0.150 nan 8.290 nan 0.000 0.495 216 W N 2.328 123.618 121.300 -0.016 0.000 2.181 216 W HA 0.018 4.677 4.660 -0.001 0.000 0.335 216 W C 1.132 177.662 176.519 0.018 0.000 1.310 216 W CA 0.556 57.942 57.345 0.069 0.000 1.226 216 W CB 0.789 30.397 29.460 0.247 0.000 1.155 216 W HN 0.322 nan 8.180 nan 0.000 0.565 217 R N 2.668 122.787 120.500 -0.636 0.000 2.444 217 R HA 0.108 4.448 4.340 -0.001 0.000 0.201 217 R C 0.293 176.449 176.300 -0.240 0.000 0.861 217 R CA 0.103 55.987 56.100 -0.360 0.000 1.034 217 R CB 0.276 30.333 30.300 -0.404 0.000 1.347 217 R HN 0.302 nan 8.270 nan 0.000 0.659 218 K N 1.061 121.090 120.400 -0.617 0.000 2.362 218 K HA 0.140 4.459 4.320 -0.001 0.000 0.245 218 K C 0.083 176.808 176.600 0.209 0.000 1.040 218 K CA -0.798 55.398 56.287 -0.151 0.000 0.961 218 K CB 0.166 32.541 32.500 -0.207 0.000 1.252 218 K HN -0.060 nan 8.250 nan 0.000 0.503 219 N N 0.946 119.777 118.700 0.218 0.000 2.178 219 N HA -0.080 4.659 4.740 -0.001 0.000 0.222 219 N C 0.061 175.749 175.510 0.297 0.000 1.350 219 N CA 0.622 53.807 53.050 0.226 0.000 0.874 219 N CB 0.420 38.966 38.487 0.098 0.000 1.086 219 N HN 0.329 nan 8.380 nan 0.000 0.452 220 R N -0.513 120.045 120.500 0.097 0.000 2.662 220 R HA 0.138 4.477 4.340 -0.001 0.000 0.396 220 R C -0.222 175.896 176.300 -0.303 0.000 1.096 220 R CA -0.279 55.792 56.100 -0.048 0.000 1.081 220 R CB -0.729 29.528 30.300 -0.071 0.000 1.382 220 R HN 0.589 nan 8.270 nan 0.000 0.580 221 S N 0.915 116.266 115.700 -0.583 0.000 2.585 221 S HA 0.533 5.003 4.470 -0.001 0.000 0.273 221 S C 0.052 174.103 174.600 -0.915 0.000 1.339 221 S CA -0.465 56.788 58.200 -1.579 0.000 1.028 221 S CB 0.528 63.064 63.200 -1.107 0.000 0.906 221 S HN 0.269 nan 8.310 nan 0.000 0.528 222 F N -0.521 118.689 119.950 -1.233 0.000 2.641 222 F HA 0.797 5.323 4.527 -0.001 0.000 0.308 222 F C -1.499 173.988 175.800 -0.521 0.000 1.105 222 F CA -1.329 56.294 58.000 -0.629 0.000 0.964 222 F CB 0.458 39.300 39.000 -0.265 0.000 1.294 222 F HN 0.525 nan 8.300 nan 0.000 0.442 223 Y N 1.422 121.803 120.300 0.136 0.000 3.334 223 Y HA 0.831 5.381 4.550 -0.001 0.000 0.288 223 Y C 1.298 177.281 175.900 0.139 0.000 1.847 223 Y CA -0.186 57.958 58.100 0.073 0.000 0.836 223 Y CB -0.209 38.302 38.460 0.086 0.000 1.351 223 Y HN 0.776 nan 8.280 nan 0.000 0.673 224 A N 0.329 123.343 122.820 0.324 0.000 2.712 224 A HA 0.144 4.463 4.320 -0.001 0.000 0.211 224 A C 0.751 178.423 177.584 0.147 0.000 1.877 224 A CA 0.784 52.937 52.037 0.194 0.000 0.686 224 A CB -0.808 18.277 19.000 0.141 0.000 1.308 224 A HN 0.620 nan 8.150 nan 0.000 0.498 225 N N 1.275 120.044 118.700 0.115 0.000 2.376 225 N HA 0.113 4.853 4.740 -0.001 0.000 0.249 225 N C -1.206 174.358 175.510 0.090 0.000 1.140 225 N CA -0.177 52.910 53.050 0.062 0.000 0.870 225 N CB -0.098 38.417 38.487 0.047 0.000 1.124 225 N HN 0.598 nan 8.380 nan 0.000 0.505 226 N N -0.439 118.347 118.700 0.142 0.000 2.399 226 N HA 0.144 4.883 4.740 -0.001 0.000 0.295 226 N C 0.416 176.041 175.510 0.192 0.000 1.048 226 N CA -0.374 52.793 53.050 0.195 0.000 0.886 226 N CB 0.587 39.147 38.487 0.122 0.000 1.185 226 N HN -0.008 nan 8.380 nan 0.000 0.487 227 H N -0.346 118.724 119.070 0.001 0.000 2.524 227 H HA 0.188 4.743 4.556 -0.001 0.000 0.282 227 H C 0.086 175.413 175.328 -0.001 0.000 1.016 227 H CA -0.106 55.944 56.048 0.004 0.000 1.270 227 H CB 0.100 29.857 29.762 -0.009 0.000 1.394 227 H HN 0.484 nan 8.280 nan 0.000 0.568 228 c N 0.023 118.691 118.600 0.115 0.000 2.630 228 c HA 0.572 5.142 4.570 -0.001 0.000 0.346 228 c C 0.455 174.589 174.090 0.073 0.000 1.245 228 c CA -0.948 55.422 56.329 0.068 0.000 1.804 228 c CB 1.508 44.031 42.510 0.022 0.000 2.279 228 c HN 0.229 nan 8.230 nan 0.000 0.498 229 I N 1.673 122.302 120.570 0.099 0.000 2.441 229 I HA 0.671 4.840 4.170 -0.001 0.000 0.295 229 I C 0.416 176.687 176.117 0.257 0.000 0.994 229 I CA 0.430 61.796 61.300 0.109 0.000 1.144 229 I CB 1.340 39.322 38.000 -0.029 0.000 1.314 229 I HN 0.968 nan 8.210 nan 0.000 0.445 230 G N 3.136 112.051 108.800 0.191 0.000 2.770 230 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.686 230 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.686 230 G C -0.864 174.188 174.900 0.254 0.000 1.180 230 G CA -1.012 44.233 45.100 0.242 0.000 0.767 230 G HN 0.579 nan 8.290 nan 0.000 0.646 231 T N 1.458 116.117 114.554 0.175 0.000 2.861 231 T HA 0.496 4.845 4.350 -0.001 0.000 0.287 231 T C -0.511 174.238 174.700 0.082 0.000 1.003 231 T CA -0.408 61.774 62.100 0.136 0.000 0.977 231 T CB 1.823 70.699 68.868 0.013 0.000 0.996 231 T HN 0.748 nan 8.240 nan 0.000 0.448 232 D N 3.256 123.702 120.400 0.078 0.000 2.348 232 D HA 0.077 4.716 4.640 -0.001 0.000 0.259 232 D C 1.346 177.722 176.300 0.126 0.000 1.296 232 D CA -0.222 53.853 54.000 0.125 0.000 0.931 232 D CB 0.337 41.218 40.800 0.136 0.000 1.067 232 D HN 0.451 nan 8.370 nan 0.000 0.503 233 L N 3.269 124.562 121.223 0.116 0.000 2.189 233 L HA -0.199 4.141 4.340 -0.001 0.000 0.214 233 L C 1.546 178.513 176.870 0.162 0.000 1.097 233 L CA 0.833 55.712 54.840 0.066 0.000 0.764 233 L CB -0.354 41.746 42.059 0.068 0.000 0.900 233 L HN 0.346 nan 8.230 nan 0.000 0.436 234 N N -0.307 118.530 118.700 0.229 0.000 2.313 234 N HA -0.017 4.722 4.740 -0.001 0.000 0.207 234 N C 1.110 176.814 175.510 0.323 0.000 1.141 234 N CA 0.166 53.425 53.050 0.348 0.000 0.830 234 N CB 0.267 38.907 38.487 0.254 0.000 1.008 234 N HN 0.040 nan 8.380 nan 0.000 0.481 235 R N -0.955 119.688 120.500 0.240 0.000 2.531 235 R HA 0.215 4.555 4.340 -0.001 0.000 0.316 235 R C 0.477 176.900 176.300 0.205 0.000 0.955 235 R CA -0.016 56.184 56.100 0.167 0.000 1.120 235 R CB -0.196 30.138 30.300 0.057 0.000 1.361 235 R HN 0.303 nan 8.270 nan 0.000 0.534 236 N N -0.016 118.806 118.700 0.203 0.000 2.220 236 N HA 0.086 4.825 4.740 -0.001 0.000 0.195 236 N C -0.277 175.238 175.510 0.009 0.000 1.123 236 N CA -0.089 53.062 53.050 0.169 0.000 0.874 236 N CB 0.479 38.925 38.487 -0.070 0.000 0.995 236 N HN -0.110 nan 8.380 nan 0.000 0.498 237 F N 1.659 121.650 119.950 0.068 0.000 2.440 237 F HA 0.281 4.808 4.527 -0.001 0.000 0.323 237 F C 1.127 176.894 175.800 -0.056 0.000 1.192 237 F CA -0.663 57.257 58.000 -0.134 0.000 1.252 237 F CB 0.547 39.467 39.000 -0.133 0.000 1.214 237 F HN -0.093 nan 8.300 nan 0.000 0.578 238 A N 1.961 124.728 122.820 -0.087 0.000 2.391 238 A HA 0.560 4.879 4.320 -0.001 0.000 0.316 238 A C -0.483 177.201 177.584 0.166 0.000 1.381 238 A CA -0.272 51.726 52.037 -0.064 0.000 0.998 238 A CB -0.398 18.494 19.000 -0.180 0.000 1.147 238 A HN 0.593 nan 8.150 nan 0.000 0.545 239 S N 1.292 117.113 115.700 0.202 0.000 2.607 239 S HA 0.356 4.826 4.470 -0.001 0.000 0.303 239 S C 0.520 175.009 174.600 -0.186 0.000 1.086 239 S CA -0.787 57.465 58.200 0.086 0.000 0.995 239 S CB 1.681 64.990 63.200 0.182 0.000 1.084 239 S HN 0.655 nan 8.310 nan 0.000 0.507 240 K N 0.733 120.750 120.400 -0.638 0.000 2.706 240 K HA 0.074 4.394 4.320 -0.001 0.000 0.217 240 K C -0.473 175.553 176.600 -0.956 0.000 1.019 240 K CA 0.506 56.349 56.287 -0.740 0.000 1.181 240 K CB -0.272 31.802 32.500 -0.710 0.000 0.940 240 K HN 0.547 nan 8.250 nan 0.000 0.491 241 H N -1.837 117.012 119.070 -0.369 0.000 3.510 241 H HA 0.012 4.567 4.556 -0.001 0.000 0.209 241 H C -1.228 174.129 175.328 0.048 0.000 1.326 241 H CA -0.889 55.109 56.048 -0.084 0.000 1.236 241 H CB -0.062 29.689 29.762 -0.019 0.000 2.594 241 H HN 0.247 nan 8.280 nan 0.000 0.527 242 W N 0.982 122.276 121.300 -0.010 0.000 2.435 242 W HA 0.028 4.687 4.660 -0.001 0.000 0.337 242 W C 0.933 177.480 176.519 0.045 0.000 1.300 242 W CA 0.979 58.336 57.345 0.021 0.000 1.298 242 W CB 0.256 29.713 29.460 -0.005 0.000 1.217 242 W HN 0.636 nan 8.180 nan 0.000 0.565 243 c N 4.366 122.539 118.600 -0.712 0.000 4.331 243 c HA -0.280 4.289 4.570 -0.001 0.000 0.293 243 c C 1.566 175.463 174.090 -0.323 0.000 1.436 243 c CA 1.006 56.839 56.329 -0.826 0.000 1.993 243 c CB -2.357 39.135 42.510 -1.698 0.000 1.266 243 c HN 0.920 nan 8.230 nan 0.000 0.795 244 E N 0.232 120.354 120.200 -0.130 0.000 3.262 244 E HA 0.108 4.458 4.350 -0.001 0.000 0.485 244 E C 0.486 177.048 176.600 -0.064 0.000 0.288 244 E CA -0.207 56.160 56.400 -0.055 0.000 2.824 244 E CB 0.072 29.773 29.700 0.001 0.000 2.232 244 E HN 0.704 nan 8.360 nan 0.000 0.424 245 E N -0.740 119.438 120.200 -0.036 0.000 2.259 245 E HA 0.271 4.620 4.350 -0.001 0.000 0.281 245 E C -0.069 176.532 176.600 0.001 0.000 1.027 245 E CA 0.449 56.833 56.400 -0.026 0.000 0.838 245 E CB 0.782 30.467 29.700 -0.025 0.000 1.066 245 E HN 0.606 nan 8.360 nan 0.000 0.401 246 G N 2.625 111.428 108.800 0.005 0.000 2.253 246 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.209 246 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.209 246 G C 0.018 174.942 174.900 0.040 0.000 0.997 246 G CA -0.120 45.016 45.100 0.060 0.000 0.640 246 G HN 0.840 nan 8.290 nan 0.000 0.496 247 A N -0.157 122.643 122.820 -0.032 0.000 2.337 247 A HA 0.894 5.214 4.320 -0.001 0.000 0.331 247 A C 0.129 177.663 177.584 -0.084 0.000 1.137 247 A CA 0.577 52.566 52.037 -0.081 0.000 0.807 247 A CB 1.724 20.591 19.000 -0.220 0.000 1.250 247 A HN 1.482 nan 8.150 nan 0.000 0.468 248 S N -0.055 115.619 115.700 -0.043 0.000 2.472 248 S HA 0.428 4.898 4.470 -0.001 0.000 0.303 248 S C 1.108 175.742 174.600 0.058 0.000 1.099 248 S CA 0.049 58.244 58.200 -0.009 0.000 1.077 248 S CB 1.087 64.290 63.200 0.004 0.000 1.031 248 S HN 1.251 nan 8.310 nan 0.000 0.487 249 S N 2.897 118.622 115.700 0.043 0.000 2.522 249 S HA 0.062 4.531 4.470 -0.001 0.000 0.227 249 S C 0.946 175.641 174.600 0.159 0.000 0.986 249 S CA 0.060 58.339 58.200 0.131 0.000 0.929 249 S CB -0.245 62.991 63.200 0.059 0.000 0.769 249 S HN 0.618 nan 8.310 nan 0.000 0.529 250 S N 2.146 117.867 115.700 0.034 0.000 2.549 250 S HA 0.255 4.724 4.470 -0.001 0.000 0.279 250 S C 1.245 175.663 174.600 -0.304 0.000 1.321 250 S CA 0.002 58.142 58.200 -0.100 0.000 1.054 250 S CB 0.885 64.030 63.200 -0.091 0.000 0.899 250 S HN 0.517 nan 8.310 nan 0.000 0.497 251 S N 3.276 118.635 115.700 -0.569 0.000 2.522 251 S HA -0.024 4.446 4.470 -0.001 0.000 0.227 251 S C 1.270 175.583 174.600 -0.477 0.000 0.986 251 S CA 0.429 57.966 58.200 -1.105 0.000 0.929 251 S CB -0.542 62.194 63.200 -0.774 0.000 0.769 251 S HN 0.762 nan 8.310 nan 0.000 0.529 252 c N 1.686 120.135 118.600 -0.251 0.000 2.791 252 c HA 0.448 5.018 4.570 -0.001 0.000 0.270 252 c C 1.414 175.453 174.090 -0.085 0.000 1.257 252 c CA -0.642 55.616 56.329 -0.119 0.000 1.699 252 c CB -1.590 40.864 42.510 -0.094 0.000 1.904 252 c HN 0.645 nan 8.230 nan 0.000 0.603 253 S N 1.093 116.743 115.700 -0.082 0.000 2.585 253 S HA 0.068 4.537 4.470 -0.001 0.000 0.273 253 S C 1.212 175.791 174.600 -0.035 0.000 1.339 253 S CA 0.002 58.177 58.200 -0.042 0.000 1.028 253 S CB 0.543 63.735 63.200 -0.012 0.000 0.906 253 S HN 0.429 nan 8.310 nan 0.000 0.528 254 E N 1.753 121.914 120.200 -0.066 0.000 2.418 254 E HA -0.051 4.298 4.350 -0.001 0.000 0.197 254 E C 1.298 177.863 176.600 -0.059 0.000 1.026 254 E CA 1.029 57.362 56.400 -0.111 0.000 0.862 254 E CB -0.239 29.381 29.700 -0.133 0.000 0.799 254 E HN 0.811 nan 8.360 nan 0.000 0.518 255 T N -2.061 112.489 114.554 -0.007 0.000 3.248 255 T HA 0.058 4.407 4.350 -0.001 0.000 0.271 255 T C 0.203 174.948 174.700 0.076 0.000 1.005 255 T CA -0.697 61.421 62.100 0.029 0.000 0.902 255 T CB -0.669 68.205 68.868 0.010 0.000 1.102 255 T HN -0.081 nan 8.240 nan 0.000 0.548 256 Y N 2.687 122.963 120.300 -0.041 0.000 2.729 256 Y HA 0.182 4.732 4.550 -0.001 0.000 0.331 256 Y C 1.631 177.523 175.900 -0.013 0.000 1.208 256 Y CA -1.673 56.409 58.100 -0.030 0.000 1.521 256 Y CB -0.000 38.459 38.460 -0.002 0.000 1.233 256 Y HN 0.568 nan 8.280 nan 0.000 0.539 257 c N 3.811 122.233 118.600 -0.297 0.000 2.500 257 c HA 0.568 5.137 4.570 -0.001 0.000 0.273 257 c C 1.242 175.136 174.090 -0.325 0.000 1.428 257 c CA 0.073 56.200 56.329 -0.336 0.000 1.766 257 c CB -1.573 40.554 42.510 -0.638 0.000 1.817 257 c HN 1.361 nan 8.230 nan 0.000 0.543 258 G N 0.483 108.707 108.800 -0.960 0.000 2.549 258 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.404 258 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.404 258 G C 0.020 174.710 174.900 -0.351 0.000 1.292 258 G CA -0.186 44.473 45.100 -0.736 0.000 0.935 258 G HN 0.385 nan 8.290 nan 0.000 0.512 259 L N -0.179 120.906 121.223 -0.230 0.000 2.046 259 L HA 0.204 4.543 4.340 -0.001 0.000 0.208 259 L C 1.359 178.259 176.870 0.050 0.000 1.077 259 L CA 2.240 56.990 54.840 -0.150 0.000 0.747 259 L CB -0.562 41.233 42.059 -0.440 0.000 0.896 259 L HN 0.912 nan 8.230 nan 0.000 0.432 260 Y N -6.099 114.173 120.300 -0.046 0.000 2.732 260 Y HA 0.434 4.983 4.550 -0.001 0.000 0.342 260 Y C -3.028 172.501 175.900 -0.619 0.000 1.203 260 Y CA -2.739 55.097 58.100 -0.439 0.000 1.092 260 Y CB -0.005 38.242 38.460 -0.356 0.000 1.345 260 Y HN -0.338 nan 8.280 nan 0.000 0.458 261 P HA 0.021 nan 4.420 nan 0.000 0.258 261 P C -0.570 176.576 177.300 -0.257 0.000 1.172 261 P CA 1.511 64.213 63.100 -0.664 0.000 0.762 261 P CB 0.215 31.480 31.700 -0.724 0.000 0.764 262 E N 0.466 120.485 120.200 -0.301 0.000 2.971 262 E HA -0.247 4.103 4.350 -0.001 0.000 0.278 262 E C 0.909 177.374 176.600 -0.225 0.000 1.009 262 E CA 0.836 57.066 56.400 -0.284 0.000 0.862 262 E CB -2.070 27.480 29.700 -0.249 0.000 1.436 262 E HN 0.652 nan 8.360 nan 0.000 0.434 263 S N -0.346 115.104 115.700 -0.415 0.000 2.423 263 S HA -0.107 4.363 4.470 -0.001 0.000 0.231 263 S C 0.800 175.238 174.600 -0.270 0.000 1.014 263 S CA 0.531 58.316 58.200 -0.693 0.000 0.965 263 S CB 0.195 62.544 63.200 -1.419 0.000 0.785 263 S HN 0.209 nan 8.310 nan 0.000 0.495 264 E N 2.750 122.839 120.200 -0.185 0.000 2.289 264 E HA 0.235 4.585 4.350 -0.001 0.000 0.278 264 E C -1.713 174.862 176.600 -0.041 0.000 1.032 264 E CA -2.665 53.702 56.400 -0.055 0.000 0.854 264 E CB 0.856 30.520 29.700 -0.061 0.000 1.046 264 E HN 0.242 nan 8.360 nan 0.000 0.409 265 P HA -0.141 nan 4.420 nan 0.000 0.218 265 P C 0.543 177.858 177.300 0.024 0.000 1.149 265 P CA 1.174 64.302 63.100 0.046 0.000 0.817 265 P CB 0.556 32.318 31.700 0.102 0.000 0.785 266 E N -0.022 120.199 120.200 0.037 0.000 2.072 266 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 266 E C 2.201 178.795 176.600 -0.011 0.000 0.985 266 E CA 0.891 57.316 56.400 0.041 0.000 0.801 266 E CB -1.308 28.439 29.700 0.077 0.000 0.750 266 E HN 0.033 nan 8.360 nan 0.000 0.452 267 V N 0.973 120.806 119.914 -0.135 0.000 2.307 267 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 267 V C 2.202 178.130 176.094 -0.276 0.000 1.045 267 V CA 1.662 63.740 62.300 -0.371 0.000 1.024 267 V CB -0.416 30.964 31.823 -0.739 0.000 0.651 267 V HN 0.128 nan 8.190 nan 0.000 0.449 268 K N 0.972 121.257 120.400 -0.190 0.000 2.074 268 K HA -0.196 4.124 4.320 -0.001 0.000 0.209 268 K C 2.105 178.688 176.600 -0.027 0.000 1.048 268 K CA 1.896 58.117 56.287 -0.109 0.000 0.926 268 K CB -0.925 31.541 32.500 -0.057 0.000 0.713 268 K HN 0.425 nan 8.250 nan 0.000 0.444 269 A N -0.226 122.598 122.820 0.005 0.000 1.892 269 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 269 A C 2.405 180.057 177.584 0.113 0.000 1.188 269 A CA 2.174 54.243 52.037 0.053 0.000 0.631 269 A CB -0.901 18.122 19.000 0.038 0.000 0.822 269 A HN 0.132 nan 8.150 nan 0.000 0.447 270 V N -0.519 119.469 119.914 0.123 0.000 2.283 270 V HA -0.156 3.964 4.120 -0.001 0.000 0.243 270 V C 3.071 179.263 176.094 0.163 0.000 1.039 270 V CA 1.864 64.273 62.300 0.182 0.000 1.016 270 V CB -1.120 30.900 31.823 0.328 0.000 0.650 270 V HN 0.627 nan 8.190 nan 0.000 0.449 271 A N -0.558 122.334 122.820 0.120 0.000 1.933 271 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 271 A C 2.470 180.156 177.584 0.170 0.000 1.175 271 A CA 2.317 54.401 52.037 0.078 0.000 0.628 271 A CB -0.635 18.173 19.000 -0.320 0.000 0.814 271 A HN 0.513 nan 8.150 nan 0.000 0.444 272 S N -1.215 114.548 115.700 0.105 0.000 2.355 272 S HA -0.106 4.364 4.470 -0.001 0.000 0.222 272 S C 1.656 176.323 174.600 0.111 0.000 1.031 272 S CA 1.285 59.543 58.200 0.096 0.000 0.993 272 S CB -0.552 62.692 63.200 0.074 0.000 0.859 272 S HN 0.634 nan 8.310 nan 0.000 0.453 273 F N 2.246 122.199 119.950 0.005 0.000 2.120 273 F HA -0.156 4.370 4.527 -0.001 0.000 0.300 273 F C 1.799 177.557 175.800 -0.069 0.000 1.095 273 F CA 1.340 59.326 58.000 -0.023 0.000 1.249 273 F CB -0.281 38.714 39.000 -0.009 0.000 0.995 273 F HN 0.106 nan 8.300 nan 0.000 0.480 274 L N -0.310 120.964 121.223 0.085 0.000 2.072 274 L HA -0.157 4.182 4.340 -0.001 0.000 0.205 274 L C 2.673 179.504 176.870 -0.065 0.000 1.079 274 L CA 1.226 56.049 54.840 -0.029 0.000 0.752 274 L CB -0.593 41.489 42.059 0.037 0.000 0.906 274 L HN -0.001 nan 8.230 nan 0.000 0.436 275 R N -0.297 120.226 120.500 0.037 0.000 2.091 275 R HA -0.213 4.127 4.340 -0.001 0.000 0.238 275 R C 2.410 178.667 176.300 -0.071 0.000 1.136 275 R CA 1.582 57.690 56.100 0.013 0.000 0.959 275 R CB -0.350 29.999 30.300 0.081 0.000 0.856 275 R HN 0.249 nan 8.270 nan 0.000 0.437 276 R N 0.578 121.004 120.500 -0.124 0.000 2.120 276 R HA -0.062 4.277 4.340 -0.001 0.000 0.234 276 R C 0.626 176.793 176.300 -0.221 0.000 1.123 276 R CA 1.380 57.378 56.100 -0.169 0.000 0.975 276 R CB 0.097 30.268 30.300 -0.215 0.000 0.866 276 R HN 0.249 nan 8.270 nan 0.000 0.446 277 N N 0.278 118.790 118.700 -0.312 0.000 2.338 277 N HA 0.023 4.762 4.740 -0.001 0.000 0.251 277 N C 0.673 176.107 175.510 -0.128 0.000 1.199 277 N CA -0.009 52.881 53.050 -0.266 0.000 0.879 277 N CB 0.684 38.871 38.487 -0.500 0.000 1.159 277 N HN 0.223 nan 8.380 nan 0.000 0.514 278 I N 0.967 121.475 120.570 -0.103 0.000 2.614 278 I HA -0.146 4.024 4.170 -0.001 0.000 0.258 278 I C 1.633 177.725 176.117 -0.042 0.000 1.189 278 I CA 0.998 62.255 61.300 -0.073 0.000 1.462 278 I CB 0.110 38.060 38.000 -0.085 0.000 1.092 278 I HN 0.139 nan 8.210 nan 0.000 0.442 279 N N 0.080 118.760 118.700 -0.033 0.000 2.331 279 N HA -0.157 4.582 4.740 -0.001 0.000 0.180 279 N C 1.541 177.058 175.510 0.013 0.000 1.019 279 N CA 0.939 53.981 53.050 -0.014 0.000 0.881 279 N CB 0.063 38.541 38.487 -0.015 0.000 0.972 279 N HN 0.433 nan 8.380 nan 0.000 0.435 280 Q N 0.840 120.661 119.800 0.034 0.000 2.134 280 Q HA 0.197 4.536 4.340 -0.001 0.000 0.195 280 Q C 0.393 176.458 176.000 0.109 0.000 0.958 280 Q CA 0.188 56.037 55.803 0.077 0.000 0.840 280 Q CB 0.007 28.820 28.738 0.125 0.000 0.918 280 Q HN 0.192 nan 8.270 nan 0.000 0.467 281 I N 2.065 122.715 120.570 0.133 0.000 2.752 281 I HA -0.128 4.041 4.170 -0.001 0.000 0.286 281 I C 0.906 177.097 176.117 0.125 0.000 1.180 281 I CA 0.572 61.979 61.300 0.179 0.000 1.404 281 I CB 0.555 38.672 38.000 0.196 0.000 1.389 281 I HN 0.010 nan 8.210 nan 0.000 0.549 282 K N 5.314 125.804 120.400 0.149 0.000 2.367 282 K HA 0.492 4.811 4.320 -0.001 0.000 0.195 282 K C 0.040 176.794 176.600 0.256 0.000 1.060 282 K CA 0.166 56.552 56.287 0.165 0.000 1.022 282 K CB 0.716 33.303 32.500 0.145 0.000 0.894 282 K HN 0.598 nan 8.250 nan 0.000 0.540 283 A N 0.473 123.459 122.820 0.277 0.000 2.572 283 A HA 0.624 4.943 4.320 -0.001 0.000 0.295 283 A C -2.070 175.772 177.584 0.431 0.000 1.072 283 A CA -0.654 51.603 52.037 0.367 0.000 0.691 283 A CB 1.240 20.453 19.000 0.355 0.000 1.291 283 A HN 0.145 nan 8.150 nan 0.000 0.404 284 Y N 1.559 122.046 120.300 0.311 0.000 2.346 284 Y HA 0.726 5.275 4.550 -0.001 0.000 0.332 284 Y C -1.348 174.791 175.900 0.398 0.000 0.985 284 Y CA -0.747 57.571 58.100 0.362 0.000 1.112 284 Y CB 1.274 39.854 38.460 0.200 0.000 1.170 284 Y HN 0.588 nan 8.280 nan 0.000 0.447 285 I N 5.314 125.849 120.570 -0.060 0.000 2.436 285 I HA 0.367 4.537 4.170 -0.001 0.000 0.289 285 I C -0.601 175.367 176.117 -0.249 0.000 1.010 285 I CA -0.849 60.441 61.300 -0.016 0.000 1.098 285 I CB 2.015 40.053 38.000 0.064 0.000 1.266 285 I HN 0.552 nan 8.210 nan 0.000 0.434 286 S N 7.516 123.171 115.700 -0.075 0.000 2.498 286 S HA 0.600 5.070 4.470 -0.001 0.000 0.317 286 S C -0.360 174.283 174.600 0.072 0.000 1.090 286 S CA -0.799 57.401 58.200 0.001 0.000 1.089 286 S CB 0.683 64.040 63.200 0.261 0.000 0.997 286 S HN 0.406 nan 8.310 nan 0.000 0.470 287 M N 5.514 125.059 119.600 -0.091 0.000 2.188 287 M HA 0.473 4.953 4.480 -0.001 0.000 0.357 287 M C -0.018 176.131 176.300 -0.251 0.000 1.204 287 M CA -0.037 55.203 55.300 -0.100 0.000 1.095 287 M CB 0.572 33.106 32.600 -0.111 0.000 1.604 287 M HN 0.700 nan 8.290 nan 0.000 0.464 288 H N -0.101 119.032 119.070 0.105 0.000 2.966 288 H HA 0.663 5.219 4.556 -0.001 0.000 0.330 288 H C -0.697 174.730 175.328 0.165 0.000 1.292 288 H CA -0.519 55.632 56.048 0.172 0.000 1.127 288 H CB 2.164 32.048 29.762 0.204 0.000 1.863 288 H HN 0.729 nan 8.280 nan 0.000 0.543 289 S N -0.168 115.757 115.700 0.376 0.000 2.685 289 S HA 0.594 5.063 4.470 -0.001 0.000 0.282 289 S C -1.245 173.521 174.600 0.278 0.000 1.159 289 S CA -0.767 57.606 58.200 0.288 0.000 0.833 289 S CB 1.979 65.350 63.200 0.284 0.000 1.151 289 S HN 0.621 nan 8.310 nan 0.000 0.485 290 Y N -1.352 118.941 120.300 -0.011 0.000 2.732 290 Y HA 0.911 5.460 4.550 -0.001 0.000 0.327 290 Y C 0.772 176.622 175.900 -0.083 0.000 1.162 290 Y CA -0.451 57.583 58.100 -0.110 0.000 1.238 290 Y CB 0.934 39.222 38.460 -0.286 0.000 1.443 290 Y HN 0.792 nan 8.280 nan 0.000 0.584 291 S N -2.368 113.343 115.700 0.019 0.000 2.501 291 S HA -0.158 4.312 4.470 -0.001 0.000 0.215 291 S C -0.816 173.546 174.600 -0.396 0.000 0.766 291 S CA -0.044 58.078 58.200 -0.131 0.000 0.991 291 S CB -1.028 62.152 63.200 -0.033 0.000 0.895 291 S HN 0.893 nan 8.310 nan 0.000 0.574 292 Q N 2.212 121.719 119.800 -0.489 0.000 2.420 292 Q HA -0.197 4.142 4.340 -0.001 0.000 0.359 292 Q C -0.741 174.709 176.000 -0.917 0.000 1.403 292 Q CA 1.062 56.243 55.803 -1.036 0.000 0.982 292 Q CB -1.990 25.993 28.738 -1.260 0.000 1.137 292 Q HN 0.771 nan 8.270 nan 0.000 0.317 293 H N 1.109 120.043 119.070 -0.227 0.000 2.949 293 H HA 0.781 5.336 4.556 -0.001 0.000 0.356 293 H C 0.045 175.507 175.328 0.222 0.000 1.212 293 H CA -0.809 55.259 56.048 0.034 0.000 1.136 293 H CB 2.024 31.785 29.762 -0.002 0.000 1.869 293 H HN 0.547 nan 8.280 nan 0.000 0.556 294 I N -0.122 120.689 120.570 0.402 0.000 2.468 294 I HA 0.513 4.683 4.170 -0.001 0.000 0.285 294 I C -1.415 174.922 176.117 0.367 0.000 1.039 294 I CA -0.682 60.819 61.300 0.335 0.000 1.074 294 I CB 1.305 39.449 38.000 0.240 0.000 1.228 294 I HN 0.088 nan 8.210 nan 0.000 0.436 295 V N 7.065 127.145 119.914 0.278 0.000 2.769 295 V HA 0.644 4.764 4.120 -0.001 0.000 0.312 295 V C -0.328 175.895 176.094 0.215 0.000 1.058 295 V CA -0.388 61.941 62.300 0.049 0.000 0.952 295 V CB 1.924 33.674 31.823 -0.121 0.000 1.019 295 V HN 0.732 nan 8.190 nan 0.000 0.445 296 F N 1.525 121.519 119.950 0.073 0.000 2.629 296 F HA 0.831 5.358 4.527 -0.001 0.000 0.316 296 F C -2.801 172.874 175.800 -0.210 0.000 1.081 296 F CA -3.501 54.429 58.000 -0.117 0.000 0.954 296 F CB 0.388 39.258 39.000 -0.216 0.000 1.337 296 F HN 0.230 nan 8.300 nan 0.000 0.474 297 P HA -0.129 nan 4.420 nan 0.000 0.272 297 P C -1.400 175.648 177.300 -0.419 0.000 1.194 297 P CA 0.983 63.785 63.100 -0.496 0.000 0.777 297 P CB -0.138 30.861 31.700 -1.168 0.000 0.814 298 Y N -1.301 118.813 120.300 -0.311 0.000 2.984 298 Y HA -0.155 4.395 4.550 -0.001 0.000 0.132 298 Y C 1.137 176.891 175.900 -0.243 0.000 1.924 298 Y CA 0.417 58.279 58.100 -0.396 0.000 0.976 298 Y CB -3.028 35.217 38.460 -0.358 0.000 1.560 298 Y HN 0.257 nan 8.280 nan 0.000 0.353 299 S N -0.975 114.673 115.700 -0.087 0.000 2.503 299 S HA -0.025 4.444 4.470 -0.001 0.000 0.215 299 S C 1.458 176.048 174.600 -0.016 0.000 1.003 299 S CA 0.485 58.618 58.200 -0.113 0.000 0.910 299 S CB -0.110 63.010 63.200 -0.134 0.000 0.790 299 S HN 0.698 nan 8.310 nan 0.000 0.514 300 Y N 1.929 122.293 120.300 0.107 0.000 2.457 300 Y HA 0.390 4.939 4.550 -0.001 0.000 0.292 300 Y C 0.843 176.790 175.900 0.078 0.000 1.125 300 Y CA 0.385 58.549 58.100 0.107 0.000 1.254 300 Y CB -0.666 37.897 38.460 0.171 0.000 1.012 300 Y HN 0.105 nan 8.280 nan 0.000 0.555 301 T N 0.271 114.777 114.554 -0.080 0.000 2.896 301 T HA 0.413 4.763 4.350 -0.001 0.000 0.297 301 T C 0.232 174.915 174.700 -0.028 0.000 1.108 301 T CA -0.918 61.164 62.100 -0.030 0.000 1.004 301 T CB 1.603 70.438 68.868 -0.054 0.000 1.159 301 T HN 0.257 nan 8.240 nan 0.000 0.499 302 R N 1.160 121.662 120.500 0.003 0.000 2.310 302 R HA 0.196 4.536 4.340 -0.001 0.000 0.202 302 R C 0.578 176.955 176.300 0.128 0.000 0.933 302 R CA -0.029 56.100 56.100 0.049 0.000 1.054 302 R CB 0.148 30.454 30.300 0.009 0.000 0.985 302 R HN 0.653 nan 8.270 nan 0.000 0.489 303 S N 0.358 116.093 115.700 0.060 0.000 2.687 303 S HA 0.358 4.828 4.470 -0.001 0.000 0.283 303 S C -0.080 174.483 174.600 -0.061 0.000 1.170 303 S CA -0.985 57.214 58.200 -0.002 0.000 1.008 303 S CB 1.984 65.177 63.200 -0.011 0.000 1.026 303 S HN -0.052 nan 8.310 nan 0.000 0.541 304 K N 1.035 121.291 120.400 -0.240 0.000 2.219 304 K HA 0.341 4.660 4.320 -0.001 0.000 0.258 304 K C 0.241 176.854 176.600 0.022 0.000 1.008 304 K CA -0.306 55.739 56.287 -0.404 0.000 0.928 304 K CB 0.372 32.498 32.500 -0.623 0.000 0.983 304 K HN 0.638 nan 8.250 nan 0.000 0.484 305 S N 0.980 116.681 115.700 0.003 0.000 2.655 305 S HA 0.044 4.514 4.470 -0.001 0.000 0.265 305 S C 1.174 175.858 174.600 0.140 0.000 1.240 305 S CA -0.785 57.429 58.200 0.023 0.000 0.986 305 S CB 1.165 64.072 63.200 -0.489 0.000 0.985 305 S HN 0.631 nan 8.310 nan 0.000 0.562 306 K N 0.552 121.078 120.400 0.211 0.000 2.097 306 K HA -0.136 4.183 4.320 -0.001 0.000 0.206 306 K C 0.311 176.977 176.600 0.110 0.000 1.049 306 K CA 1.559 57.929 56.287 0.140 0.000 0.933 306 K CB -0.096 32.467 32.500 0.105 0.000 0.717 306 K HN 0.535 nan 8.250 nan 0.000 0.442 307 D N -0.849 119.631 120.400 0.133 0.000 2.340 307 D HA -0.051 4.589 4.640 -0.001 0.000 0.217 307 D C 1.073 177.372 176.300 -0.002 0.000 1.081 307 D CA 0.131 54.165 54.000 0.056 0.000 0.842 307 D CB 0.092 40.921 40.800 0.049 0.000 0.934 307 D HN 0.387 nan 8.370 nan 0.000 0.511 308 H N 2.086 121.119 119.070 -0.060 0.000 2.362 308 H HA -0.164 4.391 4.556 -0.001 0.000 0.294 308 H C 1.768 177.065 175.328 -0.052 0.000 1.113 308 H CA 1.921 57.943 56.048 -0.044 0.000 1.253 308 H CB 0.373 30.112 29.762 -0.038 0.000 1.363 308 H HN 0.101 nan 8.280 nan 0.000 0.494 309 E N -0.212 119.983 120.200 -0.008 0.000 2.072 309 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 309 E C 2.241 178.772 176.600 -0.115 0.000 0.985 309 E CA 1.153 57.526 56.400 -0.045 0.000 0.801 309 E CB -0.062 29.665 29.700 0.045 0.000 0.750 309 E HN 0.692 nan 8.360 nan 0.000 0.452 310 E N 0.750 120.899 120.200 -0.085 0.000 2.072 310 E HA -0.141 4.208 4.350 -0.001 0.000 0.190 310 E C 2.233 178.723 176.600 -0.185 0.000 0.982 310 E CA 0.395 56.760 56.400 -0.058 0.000 0.803 310 E CB 0.060 29.801 29.700 0.067 0.000 0.755 310 E HN 0.150 nan 8.360 nan 0.000 0.453 311 L N 0.497 121.526 121.223 -0.323 0.000 2.191 311 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 311 L C 2.614 178.882 176.870 -1.003 0.000 1.103 311 L CA 0.696 55.187 54.840 -0.582 0.000 0.769 311 L CB -0.190 41.404 42.059 -0.775 0.000 0.908 311 L HN 0.073 nan 8.230 nan 0.000 0.438 312 S N -0.123 115.051 115.700 -0.876 0.000 2.345 312 S HA -0.090 4.379 4.470 -0.001 0.000 0.220 312 S C 1.930 176.360 174.600 -0.282 0.000 1.031 312 S CA 1.134 59.035 58.200 -0.498 0.000 0.996 312 S CB -0.210 62.863 63.200 -0.211 0.000 0.882 312 S HN 0.250 nan 8.310 nan 0.000 0.445 313 L N 1.111 122.200 121.223 -0.223 0.000 2.131 313 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 313 L C 2.217 178.951 176.870 -0.227 0.000 1.092 313 L CA 0.700 55.440 54.840 -0.168 0.000 0.759 313 L CB -0.579 41.424 42.059 -0.092 0.000 0.903 313 L HN 0.178 nan 8.230 nan 0.000 0.435 314 V N -0.262 119.473 119.914 -0.298 0.000 2.270 314 V HA -0.269 3.850 4.120 -0.001 0.000 0.245 314 V C 2.720 178.627 176.094 -0.313 0.000 1.043 314 V CA 1.818 63.906 62.300 -0.354 0.000 1.014 314 V CB -1.014 30.588 31.823 -0.369 0.000 0.645 314 V HN 0.476 nan 8.190 nan 0.000 0.447 315 A N 0.746 123.404 122.820 -0.271 0.000 1.933 315 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 315 A C 2.544 179.921 177.584 -0.345 0.000 1.175 315 A CA 2.304 54.234 52.037 -0.177 0.000 0.628 315 A CB -0.768 18.346 19.000 0.190 0.000 0.814 315 A HN 0.681 nan 8.150 nan 0.000 0.444 316 S N -0.554 114.781 115.700 -0.609 0.000 2.428 316 S HA -0.141 4.328 4.470 -0.001 0.000 0.230 316 S C 1.732 176.152 174.600 -0.301 0.000 1.014 316 S CA 1.350 59.114 58.200 -0.726 0.000 0.957 316 S CB -0.255 62.559 63.200 -0.642 0.000 0.784 316 S HN 0.679 nan 8.310 nan 0.000 0.499 317 E N 0.983 121.039 120.200 -0.240 0.000 2.285 317 E HA 0.136 4.485 4.350 -0.001 0.000 0.194 317 E C 1.938 178.448 176.600 -0.151 0.000 0.997 317 E CA 0.701 57.006 56.400 -0.158 0.000 0.845 317 E CB -0.343 29.276 29.700 -0.135 0.000 0.782 317 E HN 0.704 nan 8.360 nan 0.000 0.491 318 A N 0.089 122.793 122.820 -0.192 0.000 1.975 318 A HA -0.021 4.299 4.320 -0.001 0.000 0.215 318 A C 2.219 179.703 177.584 -0.167 0.000 1.170 318 A CA 0.744 52.671 52.037 -0.184 0.000 0.656 318 A CB -0.147 18.705 19.000 -0.246 0.000 0.821 318 A HN 0.194 nan 8.150 nan 0.000 0.449 319 V N -0.146 119.683 119.914 -0.141 0.000 2.548 319 V HA -0.155 3.964 4.120 -0.001 0.000 0.249 319 V C 2.517 178.564 176.094 -0.077 0.000 1.055 319 V CA 1.905 64.152 62.300 -0.089 0.000 1.065 319 V CB -0.782 31.073 31.823 0.053 0.000 0.681 319 V HN 0.569 nan 8.190 nan 0.000 0.462 320 R N 0.204 120.659 120.500 -0.076 0.000 2.092 320 R HA -0.127 4.212 4.340 -0.001 0.000 0.231 320 R C 2.366 178.629 176.300 -0.062 0.000 1.119 320 R CA 1.451 57.518 56.100 -0.054 0.000 0.970 320 R CB -0.378 29.891 30.300 -0.052 0.000 0.864 320 R HN 0.508 nan 8.270 nan 0.000 0.440 321 A N 1.037 123.809 122.820 -0.081 0.000 1.908 321 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 321 A C 2.101 179.632 177.584 -0.089 0.000 1.181 321 A CA 1.335 53.328 52.037 -0.073 0.000 0.627 321 A CB -0.492 18.465 19.000 -0.071 0.000 0.818 321 A HN 0.309 nan 8.150 nan 0.000 0.445 322 I N -0.882 119.598 120.570 -0.150 0.000 2.226 322 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 322 I C 2.519 178.561 176.117 -0.125 0.000 1.100 322 I CA 1.694 62.865 61.300 -0.214 0.000 1.374 322 I CB -0.332 37.384 38.000 -0.474 0.000 1.057 322 I HN 0.325 nan 8.210 nan 0.000 0.413 323 E N 0.810 120.965 120.200 -0.076 0.000 2.072 323 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 323 E C 2.145 178.733 176.600 -0.019 0.000 0.985 323 E CA 1.130 57.516 56.400 -0.024 0.000 0.801 323 E CB 0.035 29.735 29.700 0.001 0.000 0.750 323 E HN 0.278 nan 8.360 nan 0.000 0.452 324 K N -0.384 119.999 120.400 -0.028 0.000 2.057 324 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 324 K C 2.324 178.914 176.600 -0.017 0.000 1.050 324 K CA 1.684 57.959 56.287 -0.020 0.000 0.935 324 K CB -0.198 32.287 32.500 -0.024 0.000 0.715 324 K HN 0.285 nan 8.250 nan 0.000 0.439 325 T N -1.174 113.365 114.554 -0.024 0.000 2.674 325 T HA -0.111 4.238 4.350 -0.001 0.000 0.265 325 T C 1.202 175.897 174.700 -0.008 0.000 1.039 325 T CA 1.199 63.290 62.100 -0.014 0.000 1.150 325 T CB -0.230 68.630 68.868 -0.014 0.000 0.864 325 T HN 0.121 nan 8.240 nan 0.000 0.427 326 S N 1.143 116.835 115.700 -0.012 0.000 2.622 326 S HA 0.594 5.063 4.470 -0.001 0.000 0.283 326 S C -0.227 174.383 174.600 0.015 0.000 1.197 326 S CA -0.889 57.314 58.200 0.005 0.000 1.146 326 S CB 0.756 63.960 63.200 0.006 0.000 1.007 326 S HN 0.700 nan 8.310 nan 0.000 0.478 327 K N 2.401 122.813 120.400 0.019 0.000 1.898 327 K HA -0.231 4.088 4.320 -0.001 0.000 0.256 327 K C -0.753 175.862 176.600 0.025 0.000 1.652 327 K CA 1.134 57.436 56.287 0.025 0.000 0.589 327 K CB -1.171 31.351 32.500 0.036 0.000 0.785 327 K HN 0.602 nan 8.250 nan 0.000 0.824 328 N N 1.267 119.984 118.700 0.029 0.000 2.839 328 N HA 0.175 4.915 4.740 -0.001 0.000 0.314 328 N C -1.138 174.396 175.510 0.040 0.000 1.449 328 N CA 0.026 53.095 53.050 0.031 0.000 1.050 328 N CB 0.820 39.322 38.487 0.025 0.000 1.364 328 N HN 0.310 nan 8.380 nan 0.000 0.512 329 T N 0.812 115.398 114.554 0.053 0.000 2.860 329 T HA 0.293 4.643 4.350 -0.001 0.000 0.299 329 T C 0.517 175.282 174.700 0.107 0.000 1.045 329 T CA 0.093 62.246 62.100 0.088 0.000 1.071 329 T CB 0.909 69.851 68.868 0.123 0.000 0.985 329 T HN 0.150 nan 8.240 nan 0.000 0.537 330 R N 1.325 121.910 120.500 0.141 0.000 2.510 330 R HA 0.319 4.659 4.340 -0.001 0.000 0.294 330 R C -1.377 175.051 176.300 0.213 0.000 1.056 330 R CA -0.523 55.667 56.100 0.150 0.000 0.918 330 R CB 1.526 31.867 30.300 0.068 0.000 1.187 330 R HN 0.649 nan 8.270 nan 0.000 0.437 331 Y N 0.794 121.091 120.300 -0.005 0.000 2.419 331 Y HA 0.365 4.915 4.550 -0.001 0.000 0.328 331 Y C 0.966 176.898 175.900 0.053 0.000 1.162 331 Y CA -0.604 57.491 58.100 -0.008 0.000 1.174 331 Y CB 2.255 40.725 38.460 0.018 0.000 1.228 331 Y HN 0.478 nan 8.280 nan 0.000 0.473 332 T N -0.460 114.190 114.554 0.161 0.000 2.940 332 T HA 0.465 4.815 4.350 -0.001 0.000 0.288 332 T C -0.987 173.918 174.700 0.342 0.000 1.033 332 T CA -0.966 61.264 62.100 0.217 0.000 1.033 332 T CB 1.569 70.522 68.868 0.141 0.000 1.079 332 T HN 0.685 nan 8.240 nan 0.000 0.496 333 H N -1.270 117.935 119.070 0.224 0.000 2.768 333 H HA 0.818 5.373 4.556 -0.001 0.000 0.371 333 H C -0.287 175.139 175.328 0.163 0.000 1.151 333 H CA -1.269 54.922 56.048 0.238 0.000 1.165 333 H CB 1.703 31.645 29.762 0.299 0.000 1.722 333 H HN 1.215 nan 8.280 nan 0.000 0.543 334 G N 1.248 110.070 108.800 0.038 0.000 2.325 334 G HA2 0.122 4.082 3.960 -0.001 0.000 0.297 334 G HA3 0.122 4.082 3.960 -0.001 0.000 0.297 334 G C -1.397 173.041 174.900 -0.770 0.000 1.448 334 G CA -0.838 44.132 45.100 -0.217 0.000 0.838 334 G HN 1.121 nan 8.290 nan 0.000 0.579 335 H N -0.172 118.431 119.070 -0.778 0.000 2.732 335 H HA 0.381 4.936 4.556 -0.001 0.000 0.351 335 H C 1.542 176.613 175.328 -0.429 0.000 1.090 335 H CA 0.194 55.819 56.048 -0.706 0.000 1.431 335 H CB 1.025 30.613 29.762 -0.290 0.000 1.447 335 H HN 0.872 nan 8.280 nan 0.000 0.582 336 G N 2.073 110.607 108.800 -0.443 0.000 2.499 336 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.221 336 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.221 336 G C 1.227 175.843 174.900 -0.474 0.000 1.109 336 G CA 0.922 45.760 45.100 -0.436 0.000 0.749 336 G HN 0.738 nan 8.290 nan 0.000 0.568 337 S N -1.110 114.284 115.700 -0.510 0.000 2.634 337 S HA 0.312 4.781 4.470 -0.001 0.000 0.221 337 S C 1.199 175.556 174.600 -0.406 0.000 0.952 337 S CA 0.428 58.397 58.200 -0.385 0.000 0.930 337 S CB 0.357 63.419 63.200 -0.230 0.000 0.780 337 S HN 0.554 nan 8.310 nan 0.000 0.498 338 E N 0.278 120.165 120.200 -0.521 0.000 2.879 338 E HA 0.047 4.397 4.350 -0.001 0.000 0.206 338 E C 1.260 177.698 176.600 -0.270 0.000 0.969 338 E CA 0.537 56.733 56.400 -0.339 0.000 1.496 338 E CB -0.354 29.151 29.700 -0.324 0.000 1.454 338 E HN 0.310 nan 8.360 nan 0.000 0.750 339 T N 2.274 116.620 114.554 -0.346 0.000 2.652 339 T HA -0.097 4.252 4.350 -0.001 0.000 0.267 339 T C 1.839 176.300 174.700 -0.398 0.000 1.039 339 T CA 1.292 63.179 62.100 -0.354 0.000 1.153 339 T CB -0.090 68.519 68.868 -0.430 0.000 0.863 339 T HN -0.040 nan 8.240 nan 0.000 0.428 340 L N -1.676 119.295 121.223 -0.420 0.000 2.597 340 L HA 0.364 4.703 4.340 -0.001 0.000 0.188 340 L C -0.097 176.722 176.870 -0.085 0.000 1.333 340 L CA -0.197 54.464 54.840 -0.298 0.000 1.543 340 L CB 0.264 41.990 42.059 -0.556 0.000 1.504 340 L HN 0.420 nan 8.230 nan 0.000 0.813 341 Y N -3.484 116.706 120.300 -0.183 0.000 2.741 341 Y HA 0.417 4.967 4.550 -0.001 0.000 0.339 341 Y C -1.132 174.699 175.900 -0.114 0.000 1.226 341 Y CA -1.528 56.490 58.100 -0.137 0.000 1.072 341 Y CB 0.215 38.611 38.460 -0.107 0.000 1.331 341 Y HN -0.074 nan 8.280 nan 0.000 0.453 342 L N 2.422 123.685 121.223 0.068 0.000 2.534 342 L HA 0.467 4.806 4.340 -0.001 0.000 0.271 342 L C 0.117 177.046 176.870 0.099 0.000 1.178 342 L CA 0.547 55.407 54.840 0.033 0.000 0.907 342 L CB 0.616 42.701 42.059 0.043 0.000 1.164 342 L HN 0.824 nan 8.230 nan 0.000 0.482 343 A N 6.396 129.227 122.820 0.018 0.000 3.156 343 A HA 0.490 4.809 4.320 -0.001 0.000 0.311 343 A C -2.630 175.020 177.584 0.110 0.000 1.129 343 A CA -0.934 51.130 52.037 0.046 0.000 0.809 343 A CB 0.289 19.199 19.000 -0.150 0.000 1.257 343 A HN 0.352 nan 8.150 nan 0.000 0.491 344 P HA 0.526 nan 4.420 nan 0.000 0.293 344 P C 0.551 177.937 177.300 0.143 0.000 1.313 344 P CA 0.424 63.642 63.100 0.196 0.000 0.787 344 P CB 1.208 33.002 31.700 0.157 0.000 0.910 345 G N 1.900 110.859 108.800 0.264 0.000 2.165 345 G HA2 0.057 4.017 3.960 -0.001 0.000 0.144 345 G HA3 0.057 4.017 3.960 -0.001 0.000 0.144 345 G C 0.112 175.257 174.900 0.407 0.000 1.049 345 G CA -0.330 44.982 45.100 0.353 0.000 0.741 345 G HN 0.793 nan 8.290 nan 0.000 0.493 346 G N -0.531 108.478 108.800 0.348 0.000 2.356 346 G HA2 0.607 4.566 3.960 -0.001 0.000 0.322 346 G HA3 0.607 4.566 3.960 -0.001 0.000 0.322 346 G C 1.220 176.172 174.900 0.086 0.000 1.125 346 G CA 0.194 45.454 45.100 0.267 0.000 0.885 346 G HN 1.047 nan 8.290 nan 0.000 0.467 347 G N 1.481 110.005 108.800 -0.461 0.000 2.507 347 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.221 347 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.221 347 G C 1.365 176.023 174.900 -0.402 0.000 1.119 347 G CA 1.609 46.120 45.100 -0.982 0.000 0.751 347 G HN 0.712 nan 8.290 nan 0.000 0.574 348 D N 0.645 120.948 120.400 -0.162 0.000 2.162 348 D HA -0.064 4.575 4.640 -0.001 0.000 0.203 348 D C 1.372 177.659 176.300 -0.020 0.000 0.967 348 D CA 1.120 55.057 54.000 -0.105 0.000 0.840 348 D CB -0.562 40.352 40.800 0.190 0.000 0.972 348 D HN 0.195 nan 8.370 nan 0.000 0.482 349 D N -0.052 120.426 120.400 0.129 0.000 2.183 349 D HA -0.069 4.571 4.640 -0.001 0.000 0.203 349 D C 1.690 178.227 176.300 0.395 0.000 0.969 349 D CA 0.466 54.655 54.000 0.314 0.000 0.842 349 D CB -0.681 40.453 40.800 0.556 0.000 0.957 349 D HN 0.389 nan 8.370 nan 0.000 0.484 350 W N 1.955 123.325 121.300 0.117 0.000 2.353 350 W HA -0.107 4.552 4.660 -0.001 0.000 0.319 350 W C 1.944 178.458 176.519 -0.008 0.000 1.207 350 W CA 1.016 58.395 57.345 0.057 0.000 1.291 350 W CB -0.697 28.758 29.460 -0.009 0.000 1.159 350 W HN -0.182 nan 8.180 nan 0.000 0.478 351 I N 0.095 120.159 120.570 -0.843 0.000 2.163 351 I HA -0.357 3.813 4.170 -0.001 0.000 0.243 351 I C 2.482 178.260 176.117 -0.566 0.000 1.085 351 I CA 2.157 62.782 61.300 -1.125 0.000 1.347 351 I CB -1.084 36.387 38.000 -0.881 0.000 1.044 351 I HN 0.115 nan 8.210 nan 0.000 0.408 352 Y N 2.255 122.317 120.300 -0.397 0.000 2.097 352 Y HA -0.327 4.222 4.550 -0.001 0.000 0.282 352 Y C 2.193 177.978 175.900 -0.190 0.000 1.152 352 Y CA 2.001 59.943 58.100 -0.264 0.000 1.136 352 Y CB -0.460 37.864 38.460 -0.227 0.000 0.975 352 Y HN 0.228 nan 8.280 nan 0.000 0.498 353 D N 0.000 120.372 120.400 -0.047 0.000 2.265 353 D HA -0.141 4.498 4.640 -0.001 0.000 0.208 353 D C 1.644 177.826 176.300 -0.196 0.000 0.977 353 D CA 1.228 55.200 54.000 -0.047 0.000 0.871 353 D CB -0.257 40.629 40.800 0.143 0.000 0.925 353 D HN 0.430 nan 8.370 nan 0.000 0.485 354 L N -1.683 119.333 121.223 -0.346 0.000 2.667 354 L HA 0.388 4.727 4.340 -0.001 0.000 0.232 354 L C 1.253 177.937 176.870 -0.310 0.000 1.138 354 L CA 0.832 55.470 54.840 -0.337 0.000 0.921 354 L CB 0.563 42.302 42.059 -0.534 0.000 1.180 354 L HN 0.100 nan 8.230 nan 0.000 0.487 355 G N -0.455 108.146 108.800 -0.332 0.000 2.796 355 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.198 355 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.198 355 G C 0.007 174.739 174.900 -0.280 0.000 1.062 355 G CA -0.087 44.844 45.100 -0.282 0.000 0.752 355 G HN 0.065 nan 8.290 nan 0.000 0.487 356 I N 3.020 123.435 120.570 -0.259 0.000 2.576 356 I HA 0.188 4.357 4.170 -0.001 0.000 0.288 356 I C 1.510 177.528 176.117 -0.166 0.000 1.126 356 I CA 0.439 61.647 61.300 -0.153 0.000 1.362 356 I CB 0.740 38.683 38.000 -0.096 0.000 1.419 356 I HN 0.440 nan 8.210 nan 0.000 0.533 357 K N 6.043 126.298 120.400 -0.243 0.000 2.025 357 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 357 K C -0.023 176.387 176.600 -0.316 0.000 1.049 357 K CA 1.235 57.297 56.287 -0.375 0.000 0.933 357 K CB 0.061 32.150 32.500 -0.685 0.000 0.714 357 K HN 0.396 nan 8.250 nan 0.000 0.438 358 Y N 1.103 121.438 120.300 0.059 0.000 2.600 358 Y HA 0.208 4.758 4.550 -0.001 0.000 0.351 358 Y C -0.187 175.695 175.900 -0.031 0.000 1.042 358 Y CA -0.511 57.598 58.100 0.015 0.000 1.333 358 Y CB 0.803 39.407 38.460 0.240 0.000 1.172 358 Y HN -0.084 nan 8.280 nan 0.000 0.517 359 S N 4.577 120.125 115.700 -0.252 0.000 2.561 359 S HA 0.838 5.308 4.470 -0.001 0.000 0.303 359 S C -1.255 173.088 174.600 -0.428 0.000 1.110 359 S CA -0.465 57.683 58.200 -0.087 0.000 1.034 359 S CB 0.289 63.483 63.200 -0.010 0.000 1.010 359 S HN 0.342 nan 8.310 nan 0.000 0.482 360 F N 1.302 121.445 119.950 0.321 0.000 2.601 360 F HA 0.474 5.000 4.527 -0.001 0.000 0.309 360 F C 0.402 176.349 175.800 0.246 0.000 1.089 360 F CA -0.724 57.431 58.000 0.258 0.000 0.940 360 F CB 2.393 41.515 39.000 0.202 0.000 1.273 360 F HN 0.350 nan 8.300 nan 0.000 0.450 361 T N 3.438 118.244 114.554 0.419 0.000 2.824 361 T HA 0.665 5.014 4.350 -0.001 0.000 0.280 361 T C -0.493 174.380 174.700 0.288 0.000 0.995 361 T CA -0.396 61.902 62.100 0.330 0.000 1.009 361 T CB 0.770 69.784 68.868 0.244 0.000 0.955 361 T HN 0.324 nan 8.240 nan 0.000 0.452 362 I N 2.980 123.689 120.570 0.232 0.000 2.382 362 I HA 0.284 4.454 4.170 -0.001 0.000 0.285 362 I C 0.293 176.526 176.117 0.194 0.000 1.007 362 I CA -0.584 60.822 61.300 0.176 0.000 1.142 362 I CB 1.567 39.589 38.000 0.038 0.000 1.289 362 I HN 0.502 nan 8.210 nan 0.000 0.453 363 E N 6.615 126.941 120.200 0.210 0.000 2.152 363 E HA 0.357 4.707 4.350 -0.001 0.000 0.285 363 E C -0.658 176.009 176.600 0.112 0.000 1.043 363 E CA -0.476 56.023 56.400 0.164 0.000 0.839 363 E CB 1.186 30.966 29.700 0.134 0.000 1.069 363 E HN 0.441 nan 8.360 nan 0.000 0.399 364 L N 2.892 124.187 121.223 0.120 0.000 2.466 364 L HA 0.313 4.653 4.340 -0.001 0.000 0.257 364 L C 0.681 177.559 176.870 0.012 0.000 1.189 364 L CA -0.185 54.730 54.840 0.124 0.000 0.813 364 L CB 0.359 42.474 42.059 0.094 0.000 1.118 364 L HN 0.420 nan 8.230 nan 0.000 0.471 365 R N 0.031 120.557 120.500 0.044 0.000 2.407 365 R HA 0.225 4.564 4.340 -0.001 0.000 0.303 365 R C -0.452 175.819 176.300 -0.048 0.000 0.981 365 R CA -0.494 55.560 56.100 -0.076 0.000 0.905 365 R CB 1.178 31.500 30.300 0.036 0.000 1.099 365 R HN 0.609 nan 8.270 nan 0.000 0.459 366 D N 1.656 121.991 120.400 -0.109 0.000 2.348 366 D HA 0.006 4.645 4.640 -0.001 0.000 0.211 366 D C 0.557 176.739 176.300 -0.197 0.000 0.998 366 D CA 1.217 55.114 54.000 -0.171 0.000 0.873 366 D CB 0.506 41.150 40.800 -0.259 0.000 0.925 366 D HN 0.889 nan 8.370 nan 0.000 0.524 367 T N -1.386 113.044 114.554 -0.205 0.000 12.320 367 T HA -0.317 4.033 4.350 -0.001 0.000 0.419 367 T C 1.464 176.057 174.700 -0.177 0.000 1.443 367 T CA 1.581 63.513 62.100 -0.280 0.000 2.389 367 T CB -1.851 66.545 68.868 -0.787 0.000 2.854 367 T HN 0.411 nan 8.240 nan 0.000 0.830 368 G N 0.573 109.309 108.800 -0.108 0.000 2.522 368 G HA2 0.302 4.262 3.960 -0.001 0.000 0.223 368 G HA3 0.302 4.262 3.960 -0.001 0.000 0.223 368 G C 1.114 175.877 174.900 -0.227 0.000 1.565 368 G CA 1.799 46.769 45.100 -0.216 0.000 1.053 368 G HN 1.109 nan 8.290 nan 0.000 0.547 369 T N -1.047 113.340 114.554 -0.278 0.000 13.179 369 T HA -0.382 3.968 4.350 -0.001 0.000 0.419 369 T C 1.718 176.232 174.700 -0.311 0.000 1.441 369 T CA 2.602 64.481 62.100 -0.370 0.000 2.363 369 T CB -1.539 67.015 68.868 -0.523 0.000 2.812 369 T HN 0.482 nan 8.240 nan 0.000 0.639 370 Y N 3.303 123.464 120.300 -0.233 0.000 2.365 370 Y HA 0.133 4.683 4.550 -0.001 0.000 0.287 370 Y C 2.288 178.029 175.900 -0.264 0.000 1.162 370 Y CA 1.765 59.768 58.100 -0.163 0.000 1.260 370 Y CB -1.016 37.359 38.460 -0.141 0.000 0.976 370 Y HN 0.940 nan 8.280 nan 0.000 0.548 371 G N 0.240 108.704 108.800 -0.560 0.000 2.622 371 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.307 371 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.307 371 G C 0.678 174.949 174.900 -1.049 0.000 1.226 371 G CA 0.578 44.766 45.100 -1.521 0.000 0.997 371 G HN 0.281 nan 8.290 nan 0.000 0.551 372 F N 0.784 120.239 119.950 -0.825 0.000 2.546 372 F HA 0.282 4.808 4.527 -0.001 0.000 0.298 372 F C 2.234 177.784 175.800 -0.416 0.000 1.120 372 F CA 0.909 58.596 58.000 -0.521 0.000 1.456 372 F CB -0.145 38.468 39.000 -0.644 0.000 1.088 372 F HN 0.131 nan 8.300 nan 0.000 0.572 373 L N 0.840 121.981 121.223 -0.138 0.000 2.912 373 L HA 0.204 4.543 4.340 -0.001 0.000 0.240 373 L C -0.003 176.843 176.870 -0.041 0.000 1.262 373 L CA -0.591 54.196 54.840 -0.089 0.000 1.058 373 L CB -0.138 41.965 42.059 0.073 0.000 1.383 373 L HN 0.008 nan 8.230 nan 0.000 0.512 374 L N 2.807 124.000 121.223 -0.050 0.000 2.615 374 L HA 0.123 4.463 4.340 -0.001 0.000 0.271 374 L C -2.001 174.905 176.870 0.059 0.000 1.183 374 L CA -0.888 53.934 54.840 -0.030 0.000 0.933 374 L CB -0.013 42.097 42.059 0.085 0.000 1.199 374 L HN -0.073 nan 8.230 nan 0.000 0.487 375 P HA 0.025 nan 4.420 nan 0.000 0.267 375 P C 0.294 177.614 177.300 0.032 0.000 1.200 375 P CA -0.032 63.042 63.100 -0.042 0.000 0.772 375 P CB 0.534 32.098 31.700 -0.227 0.000 0.855 376 E N 2.108 122.312 120.200 0.007 0.000 2.114 376 E HA -0.297 4.052 4.350 -0.001 0.000 0.199 376 E C 1.801 178.283 176.600 -0.198 0.000 1.008 376 E CA 1.475 57.781 56.400 -0.155 0.000 0.810 376 E CB -0.278 29.330 29.700 -0.153 0.000 0.739 376 E HN 0.418 nan 8.360 nan 0.000 0.456 377 R N -0.176 120.151 120.500 -0.289 0.000 2.196 377 R HA -0.249 4.090 4.340 -0.001 0.000 0.259 377 R C 1.842 177.845 176.300 -0.495 0.000 1.154 377 R CA 2.084 57.911 56.100 -0.456 0.000 0.976 377 R CB -0.736 29.122 30.300 -0.736 0.000 0.888 377 R HN 0.411 nan 8.270 nan 0.000 0.453 378 Y N 0.014 120.273 120.300 -0.068 0.000 2.511 378 Y HA 0.155 4.705 4.550 -0.001 0.000 0.279 378 Y C 2.067 177.941 175.900 -0.042 0.000 1.157 378 Y CA -0.174 57.898 58.100 -0.047 0.000 1.300 378 Y CB -0.004 38.424 38.460 -0.054 0.000 1.052 378 Y HN -0.020 nan 8.280 nan 0.000 0.529 379 I N 0.492 121.074 120.570 0.019 0.000 2.208 379 I HA -0.341 3.829 4.170 -0.001 0.000 0.245 379 I C 2.512 178.598 176.117 -0.052 0.000 1.097 379 I CA 1.589 62.874 61.300 -0.026 0.000 1.363 379 I CB -0.241 37.680 38.000 -0.131 0.000 1.051 379 I HN 0.199 nan 8.210 nan 0.000 0.413 380 K N 1.355 121.755 120.400 -0.001 0.000 1.973 380 K HA -0.151 4.169 4.320 -0.001 0.000 0.212 380 K C -0.584 175.974 176.600 -0.071 0.000 1.047 380 K CA 1.786 58.096 56.287 0.039 0.000 0.937 380 K CB -0.949 31.624 32.500 0.122 0.000 0.721 380 K HN 0.155 nan 8.250 nan 0.000 0.440 381 P HA -0.107 nan 4.420 nan 0.000 0.222 381 P C 0.757 178.029 177.300 -0.047 0.000 1.147 381 P CA 1.355 64.450 63.100 -0.008 0.000 0.790 381 P CB 0.051 31.789 31.700 0.063 0.000 0.780 382 T N -0.525 114.004 114.554 -0.041 0.000 2.770 382 T HA -0.075 4.274 4.350 -0.001 0.000 0.258 382 T C 2.020 176.646 174.700 -0.123 0.000 1.039 382 T CA 1.303 63.388 62.100 -0.024 0.000 1.143 382 T CB -1.088 67.803 68.868 0.038 0.000 0.866 382 T HN 0.127 nan 8.240 nan 0.000 0.428 383 C N 1.129 120.270 119.300 -0.266 0.000 2.422 383 C HA 0.028 4.488 4.460 -0.001 0.000 0.279 383 C C 2.870 177.423 174.990 -0.729 0.000 1.305 383 C CA 0.519 59.258 59.018 -0.464 0.000 1.757 383 C CB -0.977 26.010 27.740 -1.255 0.000 1.962 383 C HN 0.487 nan 8.230 nan 0.000 0.499 384 R N 0.920 121.003 120.500 -0.695 0.000 2.115 384 R HA -0.128 4.212 4.340 -0.001 0.000 0.230 384 R C 2.320 178.540 176.300 -0.133 0.000 1.111 384 R CA 1.667 57.489 56.100 -0.463 0.000 0.976 384 R CB -0.153 30.037 30.300 -0.184 0.000 0.870 384 R HN 0.792 nan 8.270 nan 0.000 0.445 385 E N -0.765 119.364 120.200 -0.118 0.000 2.190 385 E HA -0.017 4.333 4.350 -0.001 0.000 0.191 385 E C 1.785 178.320 176.600 -0.108 0.000 0.978 385 E CA 0.703 57.045 56.400 -0.097 0.000 0.839 385 E CB -0.119 29.491 29.700 -0.150 0.000 0.787 385 E HN 0.256 nan 8.360 nan 0.000 0.473 386 A N 1.436 124.183 122.820 -0.122 0.000 1.917 386 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 386 A C 2.006 179.612 177.584 0.035 0.000 1.182 386 A CA 1.514 53.424 52.037 -0.213 0.000 0.633 386 A CB -1.061 17.591 19.000 -0.580 0.000 0.819 386 A HN 0.454 nan 8.150 nan 0.000 0.448 387 F N 0.641 120.694 119.950 0.171 0.000 2.186 387 F HA -0.019 4.508 4.527 -0.001 0.000 0.299 387 F C 2.538 178.444 175.800 0.178 0.000 1.090 387 F CA 1.082 59.275 58.000 0.322 0.000 1.307 387 F CB -0.237 38.933 39.000 0.283 0.000 1.019 387 F HN 0.269 nan 8.300 nan 0.000 0.489 388 A N 0.407 123.390 122.820 0.273 0.000 1.917 388 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 388 A C 2.384 179.973 177.584 0.008 0.000 1.182 388 A CA 2.080 54.195 52.037 0.130 0.000 0.633 388 A CB -1.547 17.477 19.000 0.040 0.000 0.819 388 A HN 0.493 nan 8.150 nan 0.000 0.448 389 A N -0.830 121.951 122.820 -0.064 0.000 1.855 389 A HA 0.045 4.364 4.320 -0.001 0.000 0.215 389 A C 2.219 179.731 177.584 -0.120 0.000 1.191 389 A CA 1.644 53.602 52.037 -0.132 0.000 0.613 389 A CB -1.027 17.853 19.000 -0.199 0.000 0.829 389 A HN 0.421 nan 8.150 nan 0.000 0.442 390 V N 0.074 119.924 119.914 -0.108 0.000 2.392 390 V HA -0.237 3.882 4.120 -0.001 0.000 0.249 390 V C 2.801 178.877 176.094 -0.031 0.000 1.059 390 V CA 2.344 64.591 62.300 -0.088 0.000 1.051 390 V CB -0.736 31.034 31.823 -0.087 0.000 0.658 390 V HN 0.558 nan 8.190 nan 0.000 0.455 391 S N -0.806 114.863 115.700 -0.053 0.000 2.368 391 S HA -0.219 4.250 4.470 -0.001 0.000 0.224 391 S C 2.027 176.766 174.600 0.231 0.000 1.029 391 S CA 1.714 59.983 58.200 0.115 0.000 0.988 391 S CB -0.251 63.040 63.200 0.151 0.000 0.838 391 S HN 0.499 nan 8.310 nan 0.000 0.462 392 K N 1.751 122.213 120.400 0.104 0.000 2.032 392 K HA -0.031 4.288 4.320 -0.001 0.000 0.209 392 K C 1.986 178.630 176.600 0.072 0.000 1.048 392 K CA 1.384 57.721 56.287 0.083 0.000 0.927 392 K CB -0.401 32.082 32.500 -0.029 0.000 0.712 392 K HN 0.568 nan 8.250 nan 0.000 0.441 393 I N -2.178 118.373 120.570 -0.032 0.000 2.500 393 I HA -0.031 4.138 4.170 -0.001 0.000 0.252 393 I C 1.899 178.031 176.117 0.024 0.000 1.142 393 I CA 1.377 62.630 61.300 -0.078 0.000 1.451 393 I CB -0.311 37.504 38.000 -0.308 0.000 1.093 393 I HN 0.067 nan 8.210 nan 0.000 0.430 394 A N 1.031 123.887 122.820 0.060 0.000 1.933 394 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 394 A C 1.856 179.368 177.584 -0.121 0.000 1.175 394 A CA 1.653 53.689 52.037 -0.002 0.000 0.628 394 A CB -1.313 17.740 19.000 0.088 0.000 0.814 394 A HN 0.748 nan 8.150 nan 0.000 0.444 395 W N -1.632 119.684 121.300 0.027 0.000 2.584 395 W HA 0.047 4.706 4.660 -0.001 0.000 0.264 395 W C 2.142 178.642 176.519 -0.031 0.000 1.264 395 W CA 1.031 58.378 57.345 0.003 0.000 1.306 395 W CB -0.210 29.253 29.460 0.006 0.000 1.110 395 W HN 0.645 nan 8.180 nan 0.000 0.606 396 H N -0.654 118.444 119.070 0.048 0.000 2.357 396 H HA -0.142 4.413 4.556 -0.001 0.000 0.301 396 H C 2.058 177.255 175.328 -0.218 0.000 1.082 396 H CA 2.413 58.410 56.048 -0.086 0.000 1.342 396 H CB -0.209 29.456 29.762 -0.161 0.000 1.389 396 H HN -0.136 nan 8.280 nan 0.000 0.511 397 V N 0.646 120.430 119.914 -0.217 0.000 2.295 397 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 397 V C 2.551 178.542 176.094 -0.171 0.000 1.049 397 V CA 1.976 64.113 62.300 -0.272 0.000 1.024 397 V CB -0.541 31.188 31.823 -0.157 0.000 0.648 397 V HN 0.464 nan 8.190 nan 0.000 0.447 398 I N -0.132 120.339 120.570 -0.165 0.000 2.194 398 I HA -0.325 3.845 4.170 -0.001 0.000 0.246 398 I C 2.747 178.825 176.117 -0.064 0.000 1.093 398 I CA 2.122 63.331 61.300 -0.152 0.000 1.355 398 I CB -0.372 37.449 38.000 -0.299 0.000 1.046 398 I HN 0.286 nan 8.210 nan 0.000 0.413 399 R N 0.822 121.290 120.500 -0.053 0.000 2.090 399 R HA -0.085 4.255 4.340 -0.001 0.000 0.228 399 R C 1.774 178.019 176.300 -0.090 0.000 1.110 399 R CA 1.455 57.529 56.100 -0.042 0.000 0.973 399 R CB 0.021 30.287 30.300 -0.056 0.000 0.869 399 R HN 0.380 nan 8.270 nan 0.000 0.440 400 N N -0.377 118.228 118.700 -0.158 0.000 2.294 400 N HA 0.055 4.795 4.740 -0.001 0.000 0.186 400 N C 0.010 175.523 175.510 0.005 0.000 1.107 400 N CA 0.077 53.061 53.050 -0.110 0.000 0.884 400 N CB 0.979 39.334 38.487 -0.220 0.000 1.030 400 N HN -0.043 nan 8.380 nan 0.000 0.482 401 V N 0.000 119.922 119.914 0.013 0.000 2.409 401 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 401 V CA 0.000 62.341 62.300 0.068 0.000 1.235 401 V CB 0.000 31.869 31.823 0.077 0.000 1.184 401 V HN 0.000 nan 8.190 nan 0.000 0.556