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 3nmh_1_B DATA FIRST_RESID 13 DATA SEQUENCE SEQKTLEPVI KTYHQFEPDP TTCTSLITQR IHAPASVVWP LIRRFDNPER DATA SEQUENCE YKHFVKRCRL ISGDGDVGSV REVTVISGLP ASTSTERLEF VDDDHRVLSF DATA SEQUENCE RVVGGEHRLK NYKSVTSVNE FLNQDSGKVY TVVLESYTVD IPEGNTEEDT DATA SEQUENCE KMFVDTVVKL NLQKLGVAAT SAPMHD 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.644 174.600 0.074 0.000 1.055 13 S CA 0.000 58.235 58.200 0.058 0.000 1.107 13 S CB 0.000 63.222 63.200 0.037 0.000 0.593 14 E N 1.135 121.323 120.200 -0.020 0.000 2.051 14 E HA -0.071 4.275 4.350 -0.007 0.000 0.189 14 E C 1.500 178.086 176.600 -0.023 0.000 0.979 14 E CA 0.949 57.252 56.400 -0.162 0.000 0.803 14 E CB -0.100 29.392 29.700 -0.348 0.000 0.761 14 E HN 0.677 nan 8.360 nan 0.000 0.451 15 Q N 0.380 120.173 119.800 -0.012 0.000 2.084 15 Q HA -0.166 4.170 4.340 -0.007 0.000 0.202 15 Q C 2.140 178.169 176.000 0.049 0.000 0.978 15 Q CA 1.361 57.174 55.803 0.016 0.000 0.844 15 Q CB -0.016 28.725 28.738 0.005 0.000 0.898 15 Q HN 0.141 nan 8.270 nan 0.000 0.426 16 K N -0.118 120.315 120.400 0.054 0.000 2.063 16 K HA -0.114 4.202 4.320 -0.007 0.000 0.208 16 K C 2.168 178.819 176.600 0.086 0.000 1.048 16 K CA 1.682 58.004 56.287 0.059 0.000 0.928 16 K CB -0.134 32.398 32.500 0.053 0.000 0.713 16 K HN 0.137 nan 8.250 nan 0.000 0.442 17 T N 1.615 116.253 114.554 0.141 0.000 2.821 17 T HA -0.032 4.314 4.350 -0.007 0.000 0.267 17 T C 1.779 176.585 174.700 0.175 0.000 1.046 17 T CA 0.919 63.125 62.100 0.178 0.000 1.139 17 T CB -0.043 69.018 68.868 0.322 0.000 0.871 17 T HN 0.102 nan 8.240 nan 0.000 0.454 18 L N 0.606 121.945 121.223 0.193 0.000 2.341 18 L HA 0.095 4.430 4.340 -0.007 0.000 0.214 18 L C 2.686 179.622 176.870 0.109 0.000 1.115 18 L CA 0.748 55.690 54.840 0.169 0.000 0.820 18 L CB -0.413 41.737 42.059 0.152 0.000 0.944 18 L HN 0.322 nan 8.230 nan 0.000 0.452 19 E N 1.203 121.450 120.200 0.078 0.000 2.058 19 E HA -0.220 4.126 4.350 -0.007 0.000 0.194 19 E C -0.622 176.005 176.600 0.045 0.000 0.997 19 E CA 1.609 58.039 56.400 0.050 0.000 0.801 19 E CB -0.560 29.160 29.700 0.033 0.000 0.746 19 E HN 0.303 nan 8.360 nan 0.000 0.450 20 P HA -0.104 nan 4.420 nan 0.000 0.218 20 P C 1.610 178.929 177.300 0.033 0.000 1.149 20 P CA 0.885 63.994 63.100 0.015 0.000 0.817 20 P CB -0.002 31.703 31.700 0.008 0.000 0.785 21 V N 0.433 120.414 119.914 0.111 0.000 2.307 21 V HA -0.217 3.898 4.120 -0.007 0.000 0.245 21 V C 2.670 178.939 176.094 0.292 0.000 1.045 21 V CA 1.563 64.002 62.300 0.233 0.000 1.024 21 V CB -1.072 30.897 31.823 0.243 0.000 0.651 21 V HN -0.008 nan 8.190 nan 0.000 0.449 22 I N -0.380 120.323 120.570 0.222 0.000 2.226 22 I HA -0.269 3.897 4.170 -0.007 0.000 0.245 22 I C 2.559 178.742 176.117 0.111 0.000 1.100 22 I CA 1.706 63.136 61.300 0.216 0.000 1.374 22 I CB -0.404 37.647 38.000 0.086 0.000 1.057 22 I HN 0.266 nan 8.210 nan 0.000 0.413 23 K N -0.024 120.390 120.400 0.023 0.000 2.097 23 K HA -0.098 4.218 4.320 -0.007 0.000 0.205 23 K C 2.099 178.611 176.600 -0.147 0.000 1.050 23 K CA 1.732 57.987 56.287 -0.054 0.000 0.938 23 K CB -0.204 32.263 32.500 -0.056 0.000 0.718 23 K HN 0.324 nan 8.250 nan 0.000 0.442 24 T N -0.147 114.275 114.554 -0.220 0.000 2.809 24 T HA -0.076 4.270 4.350 -0.007 0.000 0.260 24 T C 1.318 175.631 174.700 -0.645 0.000 1.039 24 T CA 1.213 63.012 62.100 -0.503 0.000 1.141 24 T CB -0.131 68.274 68.868 -0.772 0.000 0.869 24 T HN 0.236 nan 8.240 nan 0.000 0.437 25 Y N -0.647 119.503 120.300 -0.250 0.000 2.444 25 Y HA 0.271 4.817 4.550 -0.007 0.000 0.252 25 Y C 1.072 176.627 175.900 -0.575 0.000 1.091 25 Y CA -0.153 57.688 58.100 -0.432 0.000 1.276 25 Y CB 0.522 38.695 38.460 -0.478 0.000 1.170 25 Y HN 0.234 nan 8.280 nan 0.000 0.517 26 H N 1.428 120.456 119.070 -0.070 0.000 2.328 26 H HA 0.424 4.975 4.556 -0.007 0.000 0.230 26 H C -0.649 174.563 175.328 -0.193 0.000 1.481 26 H CA -0.041 55.928 56.048 -0.131 0.000 1.306 26 H CB 0.075 29.838 29.762 0.002 0.000 1.531 26 H HN 0.337 nan 8.280 nan 0.000 0.533 27 Q N 1.056 120.681 119.800 -0.292 0.000 2.331 27 Q HA 0.422 4.758 4.340 -0.007 0.000 0.272 27 Q C -1.092 174.668 176.000 -0.400 0.000 1.062 27 Q CA -0.587 55.088 55.803 -0.213 0.000 0.806 27 Q CB 2.783 31.436 28.738 -0.141 0.000 1.312 27 Q HN 0.215 nan 8.270 nan 0.000 0.431 28 F N 0.042 119.960 119.950 -0.053 0.000 2.639 28 F HA 0.331 4.854 4.527 -0.006 0.000 0.339 28 F C 0.439 176.207 175.800 -0.053 0.000 1.071 28 F CA -1.021 56.941 58.000 -0.062 0.000 0.994 28 F CB 1.268 40.224 39.000 -0.074 0.000 1.341 28 F HN 0.444 nan 8.300 nan 0.000 0.498 29 E N 2.581 122.893 120.200 0.186 0.000 2.392 29 E HA 0.109 4.455 4.350 -0.007 0.000 0.264 29 E C -1.833 174.805 176.600 0.063 0.000 1.024 29 E CA -1.272 55.178 56.400 0.083 0.000 0.903 29 E CB 0.609 30.348 29.700 0.065 0.000 0.963 29 E HN 0.156 nan 8.360 nan 0.000 0.432 30 P HA -0.007 nan 4.420 nan 0.000 0.249 30 P C -0.581 176.726 177.300 0.012 0.000 1.241 30 P CA -0.119 62.993 63.100 0.020 0.000 0.781 30 P CB -0.018 31.689 31.700 0.012 0.000 1.088 31 D N 2.839 123.246 120.400 0.013 0.000 3.277 31 D HA -0.140 4.495 4.640 -0.007 0.000 0.203 31 D C -0.962 175.340 176.300 0.003 0.000 1.057 31 D CA -0.237 53.767 54.000 0.007 0.000 0.751 31 D CB 0.868 41.670 40.800 0.005 0.000 1.155 31 D HN 0.165 nan 8.370 nan 0.000 0.536 32 P HA -0.063 nan 4.420 nan 0.000 0.236 32 P C 0.921 178.226 177.300 0.008 0.000 1.177 32 P CA 0.817 63.921 63.100 0.006 0.000 0.773 32 P CB 0.031 31.735 31.700 0.006 0.000 0.878 33 T N -3.569 110.989 114.554 0.007 0.000 3.107 33 T HA 0.085 4.431 4.350 -0.007 0.000 0.249 33 T C 0.818 175.525 174.700 0.011 0.000 1.096 33 T CA 0.109 62.216 62.100 0.011 0.000 1.012 33 T CB -0.900 67.974 68.868 0.011 0.000 0.977 33 T HN 0.188 nan 8.240 nan 0.000 0.527 34 T N -0.898 113.658 114.554 0.003 0.000 2.950 34 T HA 0.593 4.939 4.350 -0.007 0.000 0.288 34 T C -0.515 174.184 174.700 -0.002 0.000 1.035 34 T CA -1.020 61.077 62.100 -0.005 0.000 1.028 34 T CB 1.457 70.300 68.868 -0.042 0.000 1.109 34 T HN 0.262 nan 8.240 nan 0.000 0.514 35 C N 3.502 122.810 119.300 0.013 0.000 2.322 35 C HA 0.856 5.312 4.460 -0.007 0.000 0.324 35 C C 0.337 175.281 174.990 -0.075 0.000 1.284 35 C CA 0.029 59.062 59.018 0.026 0.000 1.606 35 C CB -0.448 27.372 27.740 0.134 0.000 2.251 35 C HN 1.208 nan 8.230 nan 0.000 0.502 36 T N 2.618 117.065 114.554 -0.179 0.000 2.887 36 T HA 0.800 5.146 4.350 -0.007 0.000 0.288 36 T C -0.568 173.870 174.700 -0.436 0.000 1.021 36 T CA -0.503 61.366 62.100 -0.386 0.000 1.000 36 T CB 1.722 70.464 68.868 -0.210 0.000 1.034 36 T HN 0.936 nan 8.240 nan 0.000 0.467 37 S N 0.849 116.126 115.700 -0.705 0.000 2.547 37 S HA 0.634 5.100 4.470 -0.007 0.000 0.270 37 S C -2.167 172.258 174.600 -0.292 0.000 1.150 37 S CA -0.841 57.092 58.200 -0.445 0.000 0.850 37 S CB 1.521 64.485 63.200 -0.393 0.000 1.118 37 S HN 1.012 nan 8.310 nan 0.000 0.461 38 L N 3.830 124.994 121.223 -0.098 0.000 2.333 38 L HA 0.789 5.125 4.340 -0.007 0.000 0.280 38 L C -1.651 175.230 176.870 0.017 0.000 1.004 38 L CA -0.259 54.561 54.840 -0.033 0.000 0.820 38 L CB 1.146 43.173 42.059 -0.052 0.000 1.247 38 L HN 0.633 nan 8.230 nan 0.000 0.416 39 I N 3.630 124.237 120.570 0.062 0.000 2.441 39 I HA 0.593 4.759 4.170 -0.007 0.000 0.295 39 I C 0.013 176.159 176.117 0.049 0.000 0.994 39 I CA -0.054 61.296 61.300 0.083 0.000 1.144 39 I CB 2.168 40.257 38.000 0.149 0.000 1.314 39 I HN 0.556 nan 8.210 nan 0.000 0.445 40 T N 4.536 119.114 114.554 0.040 0.000 2.829 40 T HA 0.635 4.981 4.350 -0.007 0.000 0.280 40 T C -0.792 173.933 174.700 0.041 0.000 0.999 40 T CA -0.657 61.461 62.100 0.030 0.000 0.983 40 T CB 1.538 70.413 68.868 0.012 0.000 0.968 40 T HN 0.442 nan 8.240 nan 0.000 0.446 41 Q N 1.937 121.766 119.800 0.047 0.000 2.274 41 Q HA 0.417 4.753 4.340 -0.007 0.000 0.268 41 Q C -1.075 174.946 176.000 0.034 0.000 1.015 41 Q CA -0.579 55.248 55.803 0.039 0.000 0.775 41 Q CB 1.381 30.150 28.738 0.051 0.000 1.256 41 Q HN 0.557 nan 8.270 nan 0.000 0.442 42 R N 4.129 124.626 120.500 -0.005 0.000 2.265 42 R HA 0.576 4.912 4.340 -0.007 0.000 0.314 42 R C -0.779 175.444 176.300 -0.128 0.000 1.053 42 R CA -0.160 55.917 56.100 -0.039 0.000 0.931 42 R CB 0.549 30.769 30.300 -0.133 0.000 1.024 42 R HN 0.716 nan 8.270 nan 0.000 0.457 43 I N 4.012 124.528 120.570 -0.090 0.000 2.466 43 I HA 0.188 4.354 4.170 -0.007 0.000 0.289 43 I C -0.197 175.852 176.117 -0.113 0.000 1.026 43 I CA -0.906 60.332 61.300 -0.102 0.000 1.078 43 I CB 1.909 39.913 38.000 0.007 0.000 1.249 43 I HN 0.562 nan 8.210 nan 0.000 0.429 44 H N 6.007 125.143 119.070 0.110 0.000 2.970 44 H HA 0.584 5.136 4.556 -0.007 0.000 0.226 44 H C -0.199 175.191 175.328 0.103 0.000 1.909 44 H CA -0.071 56.049 56.048 0.120 0.000 1.388 44 H CB 0.001 29.803 29.762 0.067 0.000 1.773 44 H HN 0.671 nan 8.280 nan 0.000 0.559 45 A N 2.780 125.707 122.820 0.178 0.000 2.612 45 A HA 0.514 4.830 4.320 -0.007 0.000 0.293 45 A C -2.834 174.811 177.584 0.103 0.000 1.075 45 A CA -1.563 50.548 52.037 0.124 0.000 0.680 45 A CB 1.988 21.042 19.000 0.089 0.000 1.279 45 A HN 0.069 nan 8.150 nan 0.000 0.411 46 P HA 0.337 nan 4.420 nan 0.000 0.274 46 P C 0.869 178.194 177.300 0.043 0.000 1.237 46 P CA 0.471 63.600 63.100 0.048 0.000 0.793 46 P CB 1.069 32.791 31.700 0.035 0.000 0.977 47 A N 2.019 124.848 122.820 0.015 0.000 2.024 47 A HA -0.177 4.139 4.320 -0.007 0.000 0.220 47 A C 2.143 179.774 177.584 0.078 0.000 1.164 47 A CA 2.195 54.248 52.037 0.026 0.000 0.643 47 A CB -1.704 17.266 19.000 -0.049 0.000 0.806 47 A HN 0.656 nan 8.150 nan 0.000 0.451 48 S N -0.814 114.920 115.700 0.056 0.000 2.474 48 S HA -0.045 4.421 4.470 -0.007 0.000 0.235 48 S C 1.506 176.160 174.600 0.090 0.000 0.997 48 S CA 1.318 59.567 58.200 0.082 0.000 0.949 48 S CB -0.377 62.850 63.200 0.045 0.000 0.766 48 S HN 0.258 nan 8.310 nan 0.000 0.517 49 V N 0.695 120.653 119.914 0.074 0.000 2.795 49 V HA 0.076 4.191 4.120 -0.007 0.000 0.243 49 V C 2.504 178.632 176.094 0.057 0.000 1.069 49 V CA 0.823 63.158 62.300 0.059 0.000 1.089 49 V CB -0.193 31.660 31.823 0.049 0.000 0.756 49 V HN 0.414 nan 8.190 nan 0.000 0.471 50 V N -0.290 119.668 119.914 0.073 0.000 2.323 50 V HA -0.233 3.883 4.120 -0.007 0.000 0.244 50 V C 2.114 178.262 176.094 0.091 0.000 1.041 50 V CA 2.187 64.519 62.300 0.054 0.000 1.025 50 V CB -0.663 31.197 31.823 0.061 0.000 0.656 50 V HN 0.774 nan 8.190 nan 0.000 0.451 51 W N 2.091 123.365 121.300 -0.043 0.000 2.335 51 W HA -0.168 4.489 4.660 -0.006 0.000 0.311 51 W C -0.528 175.974 176.519 -0.027 0.000 1.213 51 W CA 1.927 59.249 57.345 -0.038 0.000 1.274 51 W CB -1.481 27.956 29.460 -0.038 0.000 1.148 51 W HN 0.345 nan 8.180 nan 0.000 0.498 52 P HA -0.219 nan 4.420 nan 0.000 0.217 52 P C 1.845 179.002 177.300 -0.237 0.000 1.148 52 P CA 2.001 64.938 63.100 -0.272 0.000 0.828 52 P CB -0.445 31.200 31.700 -0.092 0.000 0.783 53 L N -1.710 119.426 121.223 -0.144 0.000 2.083 53 L HA -0.155 4.181 4.340 -0.007 0.000 0.209 53 L C 2.348 179.159 176.870 -0.098 0.000 1.083 53 L CA 1.401 56.188 54.840 -0.089 0.000 0.752 53 L CB -0.705 41.282 42.059 -0.121 0.000 0.899 53 L HN -0.047 nan 8.230 nan 0.000 0.433 54 I N -0.762 119.675 120.570 -0.222 0.000 2.333 54 I HA -0.184 3.982 4.170 -0.007 0.000 0.246 54 I C 2.687 178.648 176.117 -0.260 0.000 1.106 54 I CA 0.586 61.800 61.300 -0.143 0.000 1.411 54 I CB -0.116 37.823 38.000 -0.101 0.000 1.082 54 I HN 0.130 nan 8.210 nan 0.000 0.420 55 R N 1.672 121.774 120.500 -0.663 0.000 2.148 55 R HA -0.090 4.246 4.340 -0.007 0.000 0.227 55 R C 1.269 177.404 176.300 -0.275 0.000 1.103 55 R CA 0.747 56.428 56.100 -0.698 0.000 0.983 55 R CB -0.370 29.228 30.300 -1.171 0.000 0.874 55 R HN -0.006 nan 8.270 nan 0.000 0.451 56 R N 0.861 121.243 120.500 -0.197 0.000 2.853 56 R HA -0.016 4.320 4.340 -0.007 0.000 0.238 56 R C 0.348 176.646 176.300 -0.003 0.000 1.538 56 R CA -0.018 56.023 56.100 -0.098 0.000 1.166 56 R CB -1.208 29.026 30.300 -0.110 0.000 1.201 56 R HN 0.190 nan 8.270 nan 0.000 0.606 57 F N 2.113 121.987 119.950 -0.127 0.000 2.216 57 F HA -0.177 4.346 4.527 -0.007 0.000 0.300 57 F C 1.497 177.235 175.800 -0.103 0.000 1.085 57 F CA 2.040 59.974 58.000 -0.109 0.000 1.326 57 F CB 0.152 39.098 39.000 -0.089 0.000 1.027 57 F HN 0.648 nan 8.300 nan 0.000 0.497 58 D N -1.307 119.033 120.400 -0.100 0.000 2.349 58 D HA -0.123 4.513 4.640 -0.007 0.000 0.224 58 D C 0.518 176.727 176.300 -0.153 0.000 1.029 58 D CA 0.398 54.300 54.000 -0.163 0.000 0.879 58 D CB -1.253 39.511 40.800 -0.061 0.000 0.906 58 D HN 0.460 nan 8.370 nan 0.000 0.528 59 N N 0.372 118.993 118.700 -0.131 0.000 2.553 59 N HA 0.116 4.852 4.740 -0.007 0.000 0.298 59 N C -1.842 173.594 175.510 -0.124 0.000 1.596 59 N CA -1.223 51.776 53.050 -0.086 0.000 0.910 59 N CB 0.940 39.441 38.487 0.023 0.000 1.336 59 N HN -0.038 nan 8.380 nan 0.000 0.497 60 P HA -0.129 nan 4.420 nan 0.000 0.226 60 P C 1.104 178.157 177.300 -0.411 0.000 1.153 60 P CA 0.941 63.815 63.100 -0.378 0.000 0.777 60 P CB 0.184 31.610 31.700 -0.456 0.000 0.794 61 E N 1.365 121.407 120.200 -0.263 0.000 2.338 61 E HA -0.206 4.140 4.350 -0.007 0.000 0.197 61 E C 2.004 178.492 176.600 -0.186 0.000 1.007 61 E CA 0.708 56.974 56.400 -0.224 0.000 0.849 61 E CB -0.784 28.822 29.700 -0.157 0.000 0.774 61 E HN 0.192 nan 8.360 nan 0.000 0.506 62 R N 0.966 121.394 120.500 -0.120 0.000 2.127 62 R HA -0.213 4.123 4.340 -0.007 0.000 0.238 62 R C 1.712 178.020 176.300 0.014 0.000 1.134 62 R CA 1.981 58.064 56.100 -0.029 0.000 0.975 62 R CB -0.397 29.936 30.300 0.056 0.000 0.865 62 R HN 0.506 nan 8.270 nan 0.000 0.447 63 Y N -2.877 117.343 120.300 -0.133 0.000 2.563 63 Y HA 0.509 5.056 4.550 -0.005 0.000 0.250 63 Y C -0.688 175.069 175.900 -0.239 0.000 1.126 63 Y CA -1.057 56.946 58.100 -0.161 0.000 1.231 63 Y CB 0.300 38.712 38.460 -0.080 0.000 1.288 63 Y HN -0.255 nan 8.280 nan 0.000 0.537 64 K N 1.786 121.837 120.400 -0.582 0.000 2.138 64 K HA 0.293 4.609 4.320 -0.007 0.000 0.263 64 K C -0.751 175.600 176.600 -0.416 0.000 0.965 64 K CA -0.837 55.168 56.287 -0.471 0.000 0.868 64 K CB 1.060 33.281 32.500 -0.465 0.000 1.083 64 K HN 0.181 nan 8.250 nan 0.000 0.443 65 H N 1.465 120.435 119.070 -0.167 0.000 2.505 65 H HA 0.150 4.702 4.556 -0.008 0.000 0.355 65 H C 0.357 175.563 175.328 -0.203 0.000 1.179 65 H CA -0.082 55.761 56.048 -0.342 0.000 1.343 65 H CB 0.507 29.935 29.762 -0.558 0.000 1.501 65 H HN 0.666 nan 8.280 nan 0.000 0.569 66 F N -1.583 118.401 119.950 0.056 0.000 2.914 66 F HA -0.239 4.284 4.527 -0.007 0.000 0.304 66 F C -0.002 175.765 175.800 -0.055 0.000 0.712 66 F CA -0.006 57.990 58.000 -0.005 0.000 1.211 66 F CB -1.711 37.282 39.000 -0.012 0.000 1.515 66 F HN 0.137 nan 8.300 nan 0.000 0.350 67 V N 0.972 120.890 119.914 0.006 0.000 2.328 67 V HA 0.153 4.269 4.120 -0.007 0.000 0.278 67 V C 1.063 177.118 176.094 -0.065 0.000 1.021 67 V CA -0.304 61.963 62.300 -0.055 0.000 0.838 67 V CB 1.594 33.335 31.823 -0.136 0.000 0.999 67 V HN 0.253 nan 8.190 nan 0.000 0.447 68 K N 4.619 124.995 120.400 -0.040 0.000 2.067 68 K HA 0.203 4.519 4.320 -0.007 0.000 0.203 68 K C 0.742 177.309 176.600 -0.054 0.000 1.048 68 K CA 0.878 57.142 56.287 -0.038 0.000 0.954 68 K CB 0.371 32.861 32.500 -0.016 0.000 0.737 68 K HN 0.573 nan 8.250 nan 0.000 0.444 69 R N -1.264 119.200 120.500 -0.061 0.000 2.739 69 R HA 0.389 4.725 4.340 -0.007 0.000 0.271 69 R C -1.870 174.377 176.300 -0.088 0.000 1.010 69 R CA -0.834 55.226 56.100 -0.066 0.000 0.897 69 R CB 2.256 32.529 30.300 -0.047 0.000 1.236 69 R HN 0.203 nan 8.270 nan 0.000 0.466 70 C N 1.617 120.859 119.300 -0.096 0.000 2.985 70 C HA 0.721 5.177 4.460 -0.007 0.000 0.332 70 C C -1.555 173.374 174.990 -0.102 0.000 1.164 70 C CA -0.498 58.447 59.018 -0.123 0.000 1.347 70 C CB 1.436 29.065 27.740 -0.184 0.000 1.764 70 C HN 1.019 nan 8.230 nan 0.000 0.489 71 R N 4.044 124.486 120.500 -0.097 0.000 2.710 71 R HA 0.744 5.080 4.340 -0.007 0.000 0.270 71 R C -2.059 174.205 176.300 -0.061 0.000 1.021 71 R CA -0.857 55.203 56.100 -0.067 0.000 0.889 71 R CB 0.766 31.042 30.300 -0.040 0.000 1.243 71 R HN 0.426 nan 8.270 nan 0.000 0.464 72 L N 2.965 124.170 121.223 -0.030 0.000 2.360 72 L HA 0.252 4.588 4.340 -0.007 0.000 0.276 72 L C 1.120 177.997 176.870 0.013 0.000 1.121 72 L CA -0.226 54.618 54.840 0.007 0.000 0.845 72 L CB 1.043 43.123 42.059 0.036 0.000 1.143 72 L HN 0.821 nan 8.230 nan 0.000 0.452 73 I N -0.914 119.671 120.570 0.025 0.000 3.968 73 I HA 0.311 4.477 4.170 -0.007 0.000 0.328 73 I C 0.553 176.691 176.117 0.035 0.000 1.290 73 I CA 0.098 61.413 61.300 0.025 0.000 1.163 73 I CB 0.521 38.534 38.000 0.023 0.000 1.024 73 I HN 0.492 nan 8.210 nan 0.000 0.413 74 S N 0.347 116.077 115.700 0.050 0.000 2.543 74 S HA 0.669 5.135 4.470 -0.007 0.000 0.273 74 S C -0.248 174.387 174.600 0.057 0.000 1.152 74 S CA 0.245 58.474 58.200 0.049 0.000 0.910 74 S CB 1.110 64.341 63.200 0.052 0.000 1.105 74 S HN 1.079 nan 8.310 nan 0.000 0.465 75 G N 3.263 112.088 108.800 0.041 0.000 2.760 75 G HA2 -0.092 3.864 3.960 -0.007 0.000 0.246 75 G HA3 -0.092 3.864 3.960 -0.007 0.000 0.246 75 G C -0.588 174.334 174.900 0.037 0.000 1.359 75 G CA 0.202 45.324 45.100 0.037 0.000 0.861 75 G HN 0.682 nan 8.290 nan 0.000 0.541 76 D N 0.481 120.898 120.400 0.028 0.000 2.556 76 D HA 0.415 5.051 4.640 -0.007 0.000 0.237 76 D C 1.486 177.801 176.300 0.024 0.000 1.296 76 D CA 1.285 55.299 54.000 0.023 0.000 0.807 76 D CB 0.464 41.270 40.800 0.009 0.000 1.084 76 D HN 1.868 nan 8.370 nan 0.000 0.510 77 G N 1.088 109.911 108.800 0.038 0.000 2.227 77 G HA2 -0.171 3.785 3.960 -0.007 0.000 0.168 77 G HA3 -0.171 3.785 3.960 -0.007 0.000 0.168 77 G C 0.007 174.885 174.900 -0.037 0.000 1.006 77 G CA -0.432 44.691 45.100 0.038 0.000 0.684 77 G HN 0.140 nan 8.290 nan 0.000 0.489 78 D N -0.135 120.235 120.400 -0.051 0.000 2.487 78 D HA 0.548 5.184 4.640 -0.007 0.000 0.262 78 D C 0.964 177.193 176.300 -0.118 0.000 1.130 78 D CA -0.504 53.446 54.000 -0.083 0.000 1.038 78 D CB 1.121 41.890 40.800 -0.052 0.000 1.142 78 D HN 0.095 nan 8.370 nan 0.000 0.575 79 V N 0.385 120.232 119.914 -0.113 0.000 2.644 79 V HA 0.309 4.425 4.120 -0.007 0.000 0.305 79 V C 1.575 177.633 176.094 -0.060 0.000 1.053 79 V CA 1.750 63.989 62.300 -0.103 0.000 1.186 79 V CB 0.286 32.074 31.823 -0.057 0.000 0.895 79 V HN 0.942 nan 8.190 nan 0.000 0.490 80 G N 3.584 112.351 108.800 -0.054 0.000 2.232 80 G HA2 -0.226 3.729 3.960 -0.007 0.000 0.226 80 G HA3 -0.226 3.729 3.960 -0.007 0.000 0.226 80 G C 0.401 175.304 174.900 0.006 0.000 0.996 80 G CA 0.069 45.165 45.100 -0.007 0.000 0.626 80 G HN 0.764 nan 8.290 nan 0.000 0.509 81 S N -0.216 115.468 115.700 -0.028 0.000 2.568 81 S HA 0.481 4.947 4.470 -0.007 0.000 0.282 81 S C 0.266 174.963 174.600 0.163 0.000 1.338 81 S CA 0.318 58.550 58.200 0.054 0.000 1.045 81 S CB 1.960 65.202 63.200 0.071 0.000 0.873 81 S HN 0.904 nan 8.310 nan 0.000 0.516 82 V N 3.977 124.015 119.914 0.207 0.000 2.531 82 V HA 0.483 4.599 4.120 -0.007 0.000 0.301 82 V C 0.027 176.226 176.094 0.175 0.000 1.034 82 V CA -0.909 61.528 62.300 0.229 0.000 0.865 82 V CB 1.613 33.516 31.823 0.133 0.000 0.995 82 V HN 0.921 nan 8.190 nan 0.000 0.424 83 R N 2.642 123.215 120.500 0.123 0.000 2.668 83 R HA 0.775 5.111 4.340 -0.007 0.000 0.279 83 R C -0.684 175.579 176.300 -0.062 0.000 0.976 83 R CA -0.793 55.265 56.100 -0.070 0.000 0.978 83 R CB 2.379 32.449 30.300 -0.384 0.000 1.133 83 R HN 0.674 nan 8.270 nan 0.000 0.484 84 E N 2.234 122.393 120.200 -0.069 0.000 2.145 84 E HA 0.270 4.616 4.350 -0.007 0.000 0.270 84 E C -1.312 175.238 176.600 -0.084 0.000 0.906 84 E CA -0.879 55.492 56.400 -0.049 0.000 0.761 84 E CB 1.865 31.552 29.700 -0.023 0.000 1.116 84 E HN 0.413 nan 8.360 nan 0.000 0.408 85 V N 4.083 123.947 119.914 -0.084 0.000 2.398 85 V HA 0.266 4.382 4.120 -0.007 0.000 0.286 85 V C -0.108 175.953 176.094 -0.054 0.000 1.026 85 V CA -0.648 61.592 62.300 -0.100 0.000 0.868 85 V CB 1.824 33.567 31.823 -0.132 0.000 0.982 85 V HN 0.724 nan 8.190 nan 0.000 0.443 86 T N 4.840 119.364 114.554 -0.049 0.000 2.728 86 T HA 0.494 4.840 4.350 -0.007 0.000 0.296 86 T C -0.195 174.493 174.700 -0.020 0.000 0.940 86 T CA -0.276 61.810 62.100 -0.023 0.000 1.013 86 T CB 1.063 69.919 68.868 -0.019 0.000 0.912 86 T HN 0.337 nan 8.240 nan 0.000 0.484 87 V N 5.182 125.091 119.914 -0.008 0.000 2.459 87 V HA 0.534 4.650 4.120 -0.007 0.000 0.295 87 V C -0.049 176.055 176.094 0.018 0.000 1.029 87 V CA -1.068 61.231 62.300 -0.001 0.000 0.874 87 V CB 1.162 32.960 31.823 -0.042 0.000 0.985 87 V HN 0.827 nan 8.190 nan 0.000 0.438 88 I N 3.070 123.681 120.570 0.067 0.000 2.525 88 I HA 0.959 5.125 4.170 -0.007 0.000 0.301 88 I C 0.226 176.391 176.117 0.081 0.000 0.992 88 I CA -0.077 61.267 61.300 0.075 0.000 1.162 88 I CB 1.781 39.833 38.000 0.086 0.000 1.332 88 I HN 0.694 nan 8.210 nan 0.000 0.458 89 S N 2.087 117.803 115.700 0.026 0.000 2.929 89 S HA 0.636 5.102 4.470 -0.007 0.000 0.311 89 S C 0.954 175.553 174.600 -0.002 0.000 1.213 89 S CA -0.279 57.906 58.200 -0.024 0.000 0.908 89 S CB 0.542 63.671 63.200 -0.119 0.000 1.287 89 S HN 0.999 nan 8.310 nan 0.000 0.594 90 G N -0.115 108.669 108.800 -0.027 0.000 2.462 90 G HA2 0.083 4.038 3.960 -0.007 0.000 0.220 90 G HA3 0.083 4.038 3.960 -0.007 0.000 0.220 90 G C 0.346 175.245 174.900 -0.002 0.000 1.121 90 G CA 0.860 45.951 45.100 -0.014 0.000 0.758 90 G HN 0.431 nan 8.290 nan 0.000 0.559 91 L N 0.664 121.887 121.223 0.000 0.000 2.456 91 L HA 0.419 4.755 4.340 -0.007 0.000 0.257 91 L C -1.770 175.121 176.870 0.035 0.000 1.162 91 L CA -2.018 52.839 54.840 0.027 0.000 0.808 91 L CB 0.674 42.773 42.059 0.068 0.000 1.136 91 L HN -0.112 nan 8.230 nan 0.000 0.466 92 P HA 0.109 nan 4.420 nan 0.000 0.269 92 P C -1.075 176.255 177.300 0.050 0.000 1.217 92 P CA -0.386 62.736 63.100 0.037 0.000 0.783 92 P CB 0.314 32.031 31.700 0.029 0.000 0.898 93 A N 2.122 124.965 122.820 0.038 0.000 2.546 93 A HA 0.400 4.716 4.320 -0.007 0.000 0.243 93 A C 0.448 178.065 177.584 0.055 0.000 1.063 93 A CA 0.438 52.499 52.037 0.039 0.000 0.757 93 A CB -0.703 18.312 19.000 0.025 0.000 0.991 93 A HN 0.544 nan 8.150 nan 0.000 0.503 94 S N 1.464 117.208 115.700 0.074 0.000 2.542 94 S HA 0.698 5.164 4.470 -0.007 0.000 0.293 94 S C -0.215 174.434 174.600 0.081 0.000 1.089 94 S CA -0.333 57.936 58.200 0.115 0.000 0.961 94 S CB 1.671 65.042 63.200 0.285 0.000 1.062 94 S HN 0.980 nan 8.310 nan 0.000 0.483 95 T N 0.853 115.450 114.554 0.072 0.000 2.907 95 T HA 0.659 5.005 4.350 -0.007 0.000 0.284 95 T C -0.486 174.251 174.700 0.062 0.000 1.004 95 T CA -0.328 61.798 62.100 0.044 0.000 1.063 95 T CB 0.986 69.870 68.868 0.026 0.000 0.992 95 T HN 0.847 nan 8.240 nan 0.000 0.483 96 S N 2.057 117.779 115.700 0.037 0.000 2.547 96 S HA 0.674 5.140 4.470 -0.007 0.000 0.281 96 S C -0.633 173.987 174.600 0.034 0.000 1.118 96 S CA -0.641 57.587 58.200 0.048 0.000 0.947 96 S CB 1.421 64.638 63.200 0.029 0.000 1.053 96 S HN 1.020 nan 8.310 nan 0.000 0.482 97 T N 1.549 116.140 114.554 0.062 0.000 2.807 97 T HA 0.712 5.058 4.350 -0.007 0.000 0.279 97 T C -0.826 173.945 174.700 0.119 0.000 0.993 97 T CA -0.628 61.513 62.100 0.068 0.000 0.970 97 T CB 1.267 70.177 68.868 0.069 0.000 0.950 97 T HN 0.615 nan 8.240 nan 0.000 0.441 98 E N 1.648 121.926 120.200 0.130 0.000 2.272 98 E HA 0.465 4.811 4.350 -0.007 0.000 0.269 98 E C -0.833 175.979 176.600 0.354 0.000 0.877 98 E CA -0.872 55.676 56.400 0.247 0.000 0.755 98 E CB 2.637 32.404 29.700 0.112 0.000 1.192 98 E HN 0.590 nan 8.360 nan 0.000 0.422 99 R N 3.260 124.003 120.500 0.405 0.000 2.494 99 R HA 0.388 4.724 4.340 -0.007 0.000 0.305 99 R C -0.922 175.530 176.300 0.254 0.000 0.959 99 R CA -0.644 55.645 56.100 0.316 0.000 0.864 99 R CB 0.942 31.361 30.300 0.198 0.000 1.159 99 R HN 0.501 nan 8.270 nan 0.000 0.446 100 L N 4.854 126.011 121.223 -0.111 0.000 2.385 100 L HA 0.094 4.430 4.340 -0.007 0.000 0.281 100 L C 0.520 177.336 176.870 -0.090 0.000 1.106 100 L CA 0.119 54.714 54.840 -0.409 0.000 0.856 100 L CB 0.875 42.334 42.059 -0.999 0.000 1.186 100 L HN 0.828 nan 8.230 nan 0.000 0.453 101 E N 4.412 124.653 120.200 0.069 0.000 2.201 101 E HA 0.084 4.429 4.350 -0.007 0.000 0.193 101 E C -0.557 176.167 176.600 0.206 0.000 0.957 101 E CA 0.525 57.005 56.400 0.133 0.000 0.858 101 E CB 0.741 30.543 29.700 0.169 0.000 0.816 101 E HN 0.440 nan 8.360 nan 0.000 0.475 102 F N 0.672 120.635 119.950 0.021 0.000 2.615 102 F HA 0.348 4.871 4.527 -0.008 0.000 0.312 102 F C -1.499 174.331 175.800 0.050 0.000 1.119 102 F CA -1.179 56.841 58.000 0.033 0.000 0.979 102 F CB 1.485 40.512 39.000 0.045 0.000 1.266 102 F HN -0.243 nan 8.300 nan 0.000 0.444 103 V N 1.910 121.353 119.914 -0.785 0.000 2.888 103 V HA 0.704 4.820 4.120 -0.007 0.000 0.309 103 V C -2.009 173.607 176.094 -0.797 0.000 1.114 103 V CA -0.494 61.479 62.300 -0.545 0.000 0.940 103 V CB 1.865 33.572 31.823 -0.193 0.000 1.021 103 V HN 0.810 nan 8.190 nan 0.000 0.426 104 D N 2.172 122.319 120.400 -0.421 0.000 2.402 104 D HA 0.322 4.957 4.640 -0.007 0.000 0.252 104 D C 0.110 176.311 176.300 -0.164 0.000 1.294 104 D CA -0.117 53.726 54.000 -0.262 0.000 0.948 104 D CB 2.122 42.855 40.800 -0.111 0.000 1.202 104 D HN 0.722 nan 8.370 nan 0.000 0.561 105 D N 1.830 122.180 120.400 -0.083 0.000 2.269 105 D HA -0.134 4.502 4.640 -0.007 0.000 0.208 105 D C 1.113 177.243 176.300 -0.284 0.000 0.963 105 D CA 0.395 54.361 54.000 -0.056 0.000 0.864 105 D CB 0.658 41.516 40.800 0.097 0.000 0.936 105 D HN 0.531 nan 8.370 nan 0.000 0.505 106 D N 0.250 120.494 120.400 -0.259 0.000 2.084 106 D HA -0.143 4.493 4.640 -0.007 0.000 0.194 106 D C 1.429 177.409 176.300 -0.533 0.000 0.990 106 D CA 1.010 54.781 54.000 -0.381 0.000 0.826 106 D CB 0.129 40.694 40.800 -0.391 0.000 0.971 106 D HN 0.347 nan 8.370 nan 0.000 0.453 107 H N -0.024 118.869 119.070 -0.296 0.000 2.551 107 H HA 0.235 4.787 4.556 -0.007 0.000 0.271 107 H C 0.175 175.185 175.328 -0.531 0.000 0.984 107 H CA 0.045 55.900 56.048 -0.323 0.000 1.164 107 H CB 0.565 30.201 29.762 -0.210 0.000 1.437 107 H HN 0.157 nan 8.280 nan 0.000 0.550 108 R N 0.268 120.319 120.500 -0.749 0.000 3.152 108 R HA -0.105 4.231 4.340 -0.007 0.000 0.252 108 R C -1.108 174.687 176.300 -0.841 0.000 0.930 108 R CA 0.086 55.261 56.100 -1.541 0.000 0.642 108 R CB -2.180 27.303 30.300 -1.363 0.000 1.205 108 R HN -0.055 nan 8.270 nan 0.000 0.452 109 V N 1.813 121.467 119.914 -0.433 0.000 2.540 109 V HA 0.664 4.779 4.120 -0.007 0.000 0.302 109 V C 0.008 176.252 176.094 0.249 0.000 1.035 109 V CA -0.809 61.440 62.300 -0.086 0.000 0.873 109 V CB 2.133 33.752 31.823 -0.340 0.000 0.992 109 V HN 0.339 nan 8.190 nan 0.000 0.428 110 L N 3.456 124.896 121.223 0.362 0.000 2.431 110 L HA 0.846 5.181 4.340 -0.007 0.000 0.266 110 L C -0.571 176.518 176.870 0.366 0.000 0.978 110 L CA 0.052 55.108 54.840 0.360 0.000 0.822 110 L CB 2.328 44.601 42.059 0.357 0.000 1.310 110 L HN 0.707 nan 8.230 nan 0.000 0.409 111 S N 3.632 119.552 115.700 0.366 0.000 2.538 111 S HA 0.809 5.275 4.470 -0.007 0.000 0.288 111 S C -1.060 173.755 174.600 0.358 0.000 1.108 111 S CA -0.490 57.902 58.200 0.321 0.000 0.971 111 S CB 1.071 64.434 63.200 0.272 0.000 1.041 111 S HN 0.524 nan 8.310 nan 0.000 0.483 112 F N 2.849 122.941 119.950 0.237 0.000 2.629 112 F HA 0.879 5.401 4.527 -0.008 0.000 0.316 112 F C -0.756 175.185 175.800 0.236 0.000 1.081 112 F CA -1.145 56.999 58.000 0.241 0.000 0.954 112 F CB 1.251 40.471 39.000 0.366 0.000 1.337 112 F HN 0.731 nan 8.300 nan 0.000 0.474 113 R N 1.213 121.959 120.500 0.409 0.000 2.740 113 R HA 0.780 5.116 4.340 -0.007 0.000 0.273 113 R C -2.166 174.377 176.300 0.406 0.000 0.998 113 R CA -1.065 55.190 56.100 0.258 0.000 0.900 113 R CB 1.775 32.167 30.300 0.153 0.000 1.223 113 R HN 0.614 nan 8.270 nan 0.000 0.466 114 V N 2.569 122.689 119.914 0.344 0.000 2.583 114 V HA 0.075 4.191 4.120 -0.007 0.000 0.287 114 V C 0.849 177.063 176.094 0.201 0.000 1.051 114 V CA -0.189 62.288 62.300 0.295 0.000 1.010 114 V CB 1.511 33.495 31.823 0.267 0.000 0.988 114 V HN 0.736 nan 8.190 nan 0.000 0.478 115 V N 3.191 123.208 119.914 0.171 0.000 3.048 115 V HA 0.469 4.585 4.120 -0.007 0.000 0.241 115 V C 0.898 177.053 176.094 0.101 0.000 1.129 115 V CA 1.163 63.541 62.300 0.129 0.000 1.128 115 V CB 0.608 32.505 31.823 0.122 0.000 0.849 115 V HN 0.952 nan 8.190 nan 0.000 0.475 116 G N -2.054 106.805 108.800 0.099 0.000 2.684 116 G HA2 0.518 4.474 3.960 -0.007 0.000 0.290 116 G HA3 0.518 4.474 3.960 -0.007 0.000 0.290 116 G C 0.317 175.267 174.900 0.082 0.000 1.425 116 G CA 0.054 45.201 45.100 0.078 0.000 0.822 116 G HN 0.871 nan 8.290 nan 0.000 0.482 117 G N -0.796 108.045 108.800 0.069 0.000 2.149 117 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.235 117 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.235 117 G C 0.007 174.997 174.900 0.150 0.000 1.018 117 G CA 0.482 45.630 45.100 0.080 0.000 0.728 117 G HN 0.714 nan 8.290 nan 0.000 0.508 118 E N 0.002 120.281 120.200 0.131 0.000 2.167 118 E HA 0.447 4.793 4.350 -0.007 0.000 0.284 118 E C 1.031 177.743 176.600 0.187 0.000 1.016 118 E CA -0.709 55.798 56.400 0.179 0.000 0.817 118 E CB 0.723 30.499 29.700 0.127 0.000 1.080 118 E HN 0.539 nan 8.360 nan 0.000 0.397 119 H N 2.340 121.414 119.070 0.008 0.000 3.797 119 H HA 0.084 4.640 4.556 0.000 0.000 0.247 119 H C 1.557 176.886 175.328 0.001 0.000 1.242 119 H CA 0.606 56.652 56.048 -0.002 0.000 1.312 119 H CB 0.144 29.896 29.762 -0.017 0.000 1.817 119 H HN 0.374 nan 8.280 nan 0.000 1.084 120 R N -0.125 120.475 120.500 0.166 0.000 2.092 120 R HA 0.064 4.400 4.340 -0.007 0.000 0.231 120 R C 0.291 176.633 176.300 0.071 0.000 1.119 120 R CA 0.621 56.766 56.100 0.074 0.000 0.970 120 R CB -0.254 30.063 30.300 0.028 0.000 0.864 120 R HN 0.184 nan 8.270 nan 0.000 0.440 121 L N 2.453 123.725 121.223 0.081 0.000 2.328 121 L HA 0.199 4.535 4.340 -0.007 0.000 0.280 121 L C 0.064 177.000 176.870 0.110 0.000 1.111 121 L CA -0.199 54.695 54.840 0.090 0.000 0.909 121 L CB 0.556 42.666 42.059 0.084 0.000 1.277 121 L HN 0.003 nan 8.230 nan 0.000 0.433 122 K N 2.348 122.809 120.400 0.102 0.000 2.095 122 K HA 0.271 4.587 4.320 -0.007 0.000 0.252 122 K C 0.321 176.984 176.600 0.106 0.000 0.977 122 K CA -0.470 55.877 56.287 0.100 0.000 0.900 122 K CB 0.833 33.375 32.500 0.071 0.000 1.060 122 K HN 0.470 nan 8.250 nan 0.000 0.449 123 N N 0.698 119.461 118.700 0.105 0.000 2.735 123 N HA -0.283 4.453 4.740 -0.007 0.000 0.248 123 N C -1.374 174.180 175.510 0.075 0.000 1.083 123 N CA 0.607 53.704 53.050 0.080 0.000 0.703 123 N CB -1.506 37.005 38.487 0.039 0.000 1.005 123 N HN 0.440 nan 8.380 nan 0.000 0.550 124 Y N 1.616 121.923 120.300 0.012 0.000 2.526 124 Y HA 0.167 4.713 4.550 -0.006 0.000 0.330 124 Y C 0.336 176.201 175.900 -0.058 0.000 1.156 124 Y CA 0.470 58.559 58.100 -0.018 0.000 1.419 124 Y CB 0.492 38.956 38.460 0.006 0.000 1.250 124 Y HN -0.019 nan 8.280 nan 0.000 0.540 125 K N 4.096 124.087 120.400 -0.681 0.000 2.501 125 K HA 0.496 4.812 4.320 -0.007 0.000 0.252 125 K C -1.385 174.797 176.600 -0.697 0.000 0.934 125 K CA -0.997 54.981 56.287 -0.516 0.000 0.797 125 K CB 2.135 34.498 32.500 -0.228 0.000 1.270 125 K HN 0.508 nan 8.250 nan 0.000 0.431 126 S N 1.504 116.878 115.700 -0.544 0.000 2.536 126 S HA 0.642 5.108 4.470 -0.007 0.000 0.287 126 S C -1.372 173.246 174.600 0.030 0.000 1.101 126 S CA -0.603 57.435 58.200 -0.269 0.000 0.950 126 S CB 1.394 64.340 63.200 -0.424 0.000 1.056 126 S HN 0.269 nan 8.310 nan 0.000 0.481 127 V N 3.655 123.710 119.914 0.234 0.000 2.531 127 V HA 0.594 4.710 4.120 -0.007 0.000 0.301 127 V C -0.399 175.904 176.094 0.348 0.000 1.034 127 V CA -0.548 61.880 62.300 0.214 0.000 0.865 127 V CB 1.861 33.687 31.823 0.004 0.000 0.995 127 V HN 0.963 nan 8.190 nan 0.000 0.424 128 T N 3.356 118.115 114.554 0.342 0.000 2.824 128 T HA 0.643 4.989 4.350 -0.007 0.000 0.282 128 T C -0.200 174.692 174.700 0.321 0.000 0.993 128 T CA -0.539 61.796 62.100 0.392 0.000 0.967 128 T CB 1.622 70.719 68.868 0.382 0.000 0.960 128 T HN 0.868 nan 8.240 nan 0.000 0.441 129 S N 1.430 117.328 115.700 0.330 0.000 2.568 129 S HA 0.851 5.317 4.470 -0.007 0.000 0.293 129 S C -0.963 173.723 174.600 0.143 0.000 1.089 129 S CA -0.761 57.543 58.200 0.175 0.000 0.945 129 S CB 1.588 64.907 63.200 0.198 0.000 1.077 129 S HN 0.438 nan 8.310 nan 0.000 0.485 130 V N 2.265 122.198 119.914 0.031 0.000 2.483 130 V HA 0.569 4.685 4.120 -0.007 0.000 0.297 130 V C -1.035 175.018 176.094 -0.068 0.000 1.027 130 V CA -0.643 61.672 62.300 0.026 0.000 0.855 130 V CB 1.298 33.167 31.823 0.077 0.000 0.995 130 V HN 0.984 nan 8.190 nan 0.000 0.424 131 N N 2.476 121.156 118.700 -0.033 0.000 2.249 131 N HA 0.475 5.211 4.740 -0.007 0.000 0.296 131 N C -1.100 174.262 175.510 -0.246 0.000 1.051 131 N CA -0.715 52.235 53.050 -0.167 0.000 0.815 131 N CB 2.593 40.994 38.487 -0.142 0.000 1.487 131 N HN 0.792 nan 8.380 nan 0.000 0.475 132 E N 1.560 121.497 120.200 -0.439 0.000 2.214 132 E HA 0.547 4.893 4.350 -0.007 0.000 0.274 132 E C -1.238 174.871 176.600 -0.818 0.000 0.977 132 E CA -0.385 55.765 56.400 -0.415 0.000 0.827 132 E CB 0.955 30.504 29.700 -0.252 0.000 1.130 132 E HN 0.338 nan 8.360 nan 0.000 0.394 133 F N 1.763 121.433 119.950 -0.467 0.000 2.613 133 F HA 0.389 4.911 4.527 -0.007 0.000 0.314 133 F C -0.711 174.856 175.800 -0.389 0.000 1.075 133 F CA -0.984 56.711 58.000 -0.508 0.000 0.945 133 F CB 1.489 39.973 39.000 -0.860 0.000 1.310 133 F HN 0.249 nan 8.300 nan 0.000 0.467 134 L N 2.932 124.185 121.223 0.051 0.000 2.322 134 L HA 0.449 4.785 4.340 -0.007 0.000 0.281 134 L C -0.936 176.072 176.870 0.230 0.000 1.014 134 L CA -0.392 54.516 54.840 0.112 0.000 0.815 134 L CB 1.413 43.511 42.059 0.066 0.000 1.247 134 L HN 0.683 nan 8.230 nan 0.000 0.421 135 N N 4.350 123.219 118.700 0.282 0.000 2.521 135 N HA 0.109 4.845 4.740 -0.007 0.000 0.236 135 N C 0.590 176.180 175.510 0.134 0.000 1.067 135 N CA -0.093 53.100 53.050 0.238 0.000 0.939 135 N CB 1.040 39.664 38.487 0.229 0.000 1.201 135 N HN 0.709 nan 8.380 nan 0.000 0.511 136 Q N 1.431 121.295 119.800 0.107 0.000 2.291 136 Q HA -0.120 4.215 4.340 -0.007 0.000 0.206 136 Q C 0.233 176.265 176.000 0.053 0.000 0.976 136 Q CA 1.212 57.057 55.803 0.070 0.000 0.875 136 Q CB 0.310 29.084 28.738 0.060 0.000 0.927 136 Q HN 0.577 nan 8.270 nan 0.000 0.450 137 D N -0.602 119.829 120.400 0.052 0.000 2.219 137 D HA -0.106 4.530 4.640 -0.007 0.000 0.205 137 D C 1.649 177.966 176.300 0.029 0.000 0.970 137 D CA 1.521 55.541 54.000 0.034 0.000 0.851 137 D CB 0.054 40.870 40.800 0.026 0.000 0.943 137 D HN 0.258 nan 8.370 nan 0.000 0.488 138 S N -2.373 113.351 115.700 0.040 0.000 2.604 138 S HA 0.363 4.829 4.470 -0.007 0.000 0.235 138 S C 1.723 176.347 174.600 0.040 0.000 1.043 138 S CA 0.361 58.580 58.200 0.031 0.000 0.997 138 S CB 0.903 64.116 63.200 0.022 0.000 0.956 138 S HN 0.227 nan 8.310 nan 0.000 0.535 139 G N 1.688 110.521 108.800 0.054 0.000 2.155 139 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.257 139 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.257 139 G C -0.164 174.776 174.900 0.067 0.000 0.983 139 G CA 0.400 45.532 45.100 0.054 0.000 0.676 139 G HN 0.581 nan 8.290 nan 0.000 0.528 140 K N 0.126 120.581 120.400 0.091 0.000 2.138 140 K HA 0.630 4.946 4.320 -0.007 0.000 0.263 140 K C 0.694 177.403 176.600 0.182 0.000 0.965 140 K CA -0.397 55.958 56.287 0.115 0.000 0.868 140 K CB 2.611 35.170 32.500 0.099 0.000 1.083 140 K HN 0.485 nan 8.250 nan 0.000 0.443 141 V N 0.215 120.227 119.914 0.163 0.000 2.863 141 V HA 0.615 4.731 4.120 -0.007 0.000 0.307 141 V C -0.763 175.502 176.094 0.285 0.000 1.061 141 V CA -0.440 61.954 62.300 0.156 0.000 1.024 141 V CB 0.413 32.273 31.823 0.062 0.000 1.049 141 V HN 0.842 nan 8.190 nan 0.000 0.471 142 Y N -0.415 119.979 120.300 0.157 0.000 2.625 142 Y HA 0.857 5.403 4.550 -0.007 0.000 0.338 142 Y C -0.548 175.444 175.900 0.153 0.000 1.123 142 Y CA -0.929 57.258 58.100 0.144 0.000 1.046 142 Y CB 1.356 39.904 38.460 0.147 0.000 1.299 142 Y HN 0.641 nan 8.280 nan 0.000 0.464 143 T N 1.926 116.601 114.554 0.202 0.000 2.885 143 T HA 0.613 4.959 4.350 -0.007 0.000 0.285 143 T C -1.313 173.530 174.700 0.238 0.000 1.019 143 T CA -0.703 61.478 62.100 0.134 0.000 1.010 143 T CB 1.705 70.625 68.868 0.087 0.000 1.022 143 T HN 0.580 nan 8.240 nan 0.000 0.466 144 V N 3.477 123.547 119.914 0.260 0.000 2.357 144 V HA 0.412 4.528 4.120 -0.007 0.000 0.284 144 V C -0.181 176.009 176.094 0.159 0.000 1.018 144 V CA -0.703 61.732 62.300 0.226 0.000 0.841 144 V CB 1.527 33.512 31.823 0.270 0.000 0.991 144 V HN 0.694 nan 8.190 nan 0.000 0.437 145 V N 6.859 126.842 119.914 0.114 0.000 2.439 145 V HA 0.489 4.605 4.120 -0.007 0.000 0.282 145 V C -0.091 176.057 176.094 0.091 0.000 1.039 145 V CA -0.465 61.900 62.300 0.108 0.000 0.913 145 V CB 1.604 33.482 31.823 0.092 0.000 0.983 145 V HN 0.621 nan 8.190 nan 0.000 0.460 146 L N 4.422 125.697 121.223 0.086 0.000 2.322 146 L HA 0.680 5.016 4.340 -0.007 0.000 0.281 146 L C -0.263 176.650 176.870 0.072 0.000 1.014 146 L CA -0.327 54.503 54.840 -0.016 0.000 0.815 146 L CB 1.895 43.818 42.059 -0.226 0.000 1.247 146 L HN 0.680 nan 8.230 nan 0.000 0.421 147 E N 2.172 122.422 120.200 0.084 0.000 2.241 147 E HA 0.451 4.797 4.350 -0.007 0.000 0.263 147 E C -1.219 175.510 176.600 0.216 0.000 0.882 147 E CA -0.457 56.082 56.400 0.231 0.000 0.769 147 E CB 1.740 31.605 29.700 0.275 0.000 1.185 147 E HN 0.620 nan 8.360 nan 0.000 0.415 148 S N 3.085 118.982 115.700 0.329 0.000 2.537 148 S HA 0.709 5.175 4.470 -0.007 0.000 0.301 148 S C -0.809 173.987 174.600 0.327 0.000 1.092 148 S CA -0.712 57.667 58.200 0.297 0.000 1.048 148 S CB 0.808 64.259 63.200 0.418 0.000 1.053 148 S HN 0.535 nan 8.310 nan 0.000 0.501 149 Y N -1.415 118.914 120.300 0.050 0.000 2.609 149 Y HA 0.855 5.402 4.550 -0.006 0.000 0.342 149 Y C -0.524 174.994 175.900 -0.636 0.000 1.058 149 Y CA -1.005 56.889 58.100 -0.343 0.000 1.055 149 Y CB 1.392 39.640 38.460 -0.355 0.000 1.292 149 Y HN 0.710 nan 8.280 nan 0.000 0.476 150 T N 1.722 115.798 114.554 -0.797 0.000 2.886 150 T HA 0.709 5.055 4.350 -0.007 0.000 0.292 150 T C -2.049 172.486 174.700 -0.276 0.000 1.012 150 T CA -0.515 61.186 62.100 -0.665 0.000 0.982 150 T CB 1.259 69.474 68.868 -1.088 0.000 1.018 150 T HN 1.022 nan 8.240 nan 0.000 0.451 151 V N 3.418 123.320 119.914 -0.021 0.000 3.087 151 V HA 0.506 4.622 4.120 -0.007 0.000 0.306 151 V C -1.456 174.675 176.094 0.062 0.000 1.187 151 V CA -0.906 61.439 62.300 0.076 0.000 0.999 151 V CB 2.497 34.474 31.823 0.257 0.000 1.049 151 V HN 0.974 nan 8.190 nan 0.000 0.431 152 D N 3.693 124.131 120.400 0.063 0.000 2.390 152 D HA 0.358 4.994 4.640 -0.007 0.000 0.249 152 D C 0.189 176.528 176.300 0.065 0.000 1.144 152 D CA 0.440 54.469 54.000 0.049 0.000 0.880 152 D CB 0.983 41.810 40.800 0.044 0.000 1.182 152 D HN 0.472 nan 8.370 nan 0.000 0.451 153 I N 4.394 124.995 120.570 0.052 0.000 2.505 153 I HA 0.068 4.234 4.170 -0.007 0.000 0.287 153 I C -1.798 174.343 176.117 0.040 0.000 1.104 153 I CA -1.446 59.886 61.300 0.053 0.000 1.387 153 I CB 0.177 38.202 38.000 0.042 0.000 1.404 153 I HN 0.082 nan 8.210 nan 0.000 0.528 154 P HA 0.083 nan 4.420 nan 0.000 0.272 154 P C -0.947 176.363 177.300 0.015 0.000 1.223 154 P CA -0.547 62.568 63.100 0.025 0.000 0.784 154 P CB 0.345 32.055 31.700 0.017 0.000 0.923 155 E N 0.778 120.984 120.200 0.011 0.000 2.480 155 E HA 0.315 4.661 4.350 -0.007 0.000 0.258 155 E C 1.183 177.782 176.600 -0.000 0.000 0.984 155 E CA 0.211 56.614 56.400 0.006 0.000 0.930 155 E CB -0.960 28.742 29.700 0.005 0.000 0.936 155 E HN 0.785 nan 8.360 nan 0.000 0.466 156 G N 2.713 111.513 108.800 -0.001 0.000 2.176 156 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.253 156 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.253 156 G C -0.142 174.753 174.900 -0.008 0.000 0.979 156 G CA 0.034 45.130 45.100 -0.006 0.000 0.641 156 G HN 0.592 nan 8.290 nan 0.000 0.530 157 N N 0.485 119.182 118.700 -0.004 0.000 2.430 157 N HA 0.554 5.289 4.740 -0.007 0.000 0.298 157 N C -0.081 175.435 175.510 0.011 0.000 1.130 157 N CA -0.005 53.044 53.050 -0.002 0.000 0.894 157 N CB 1.350 39.836 38.487 -0.002 0.000 1.209 157 N HN 0.119 nan 8.380 nan 0.000 0.503 158 T N 0.415 114.978 114.554 0.015 0.000 2.899 158 T HA 0.051 4.397 4.350 -0.007 0.000 0.284 158 T C 1.570 176.292 174.700 0.037 0.000 1.004 158 T CA -0.397 61.717 62.100 0.023 0.000 1.043 158 T CB 1.543 70.424 68.868 0.021 0.000 1.013 158 T HN 0.525 nan 8.240 nan 0.000 0.518 159 E N 1.147 121.370 120.200 0.038 0.000 2.058 159 E HA -0.217 4.128 4.350 -0.007 0.000 0.194 159 E C 1.952 178.589 176.600 0.062 0.000 0.997 159 E CA 1.475 57.905 56.400 0.050 0.000 0.801 159 E CB 0.036 29.758 29.700 0.038 0.000 0.746 159 E HN 0.786 nan 8.360 nan 0.000 0.450 160 E N 0.083 120.313 120.200 0.050 0.000 2.058 160 E HA -0.248 4.098 4.350 -0.007 0.000 0.194 160 E C 1.509 178.151 176.600 0.071 0.000 0.997 160 E CA 1.750 58.182 56.400 0.055 0.000 0.801 160 E CB -0.014 29.710 29.700 0.040 0.000 0.746 160 E HN 0.279 nan 8.360 nan 0.000 0.450 161 D N -0.478 119.960 120.400 0.063 0.000 2.183 161 D HA -0.081 4.554 4.640 -0.007 0.000 0.203 161 D C 1.903 178.272 176.300 0.116 0.000 0.969 161 D CA 1.329 55.372 54.000 0.072 0.000 0.842 161 D CB -0.392 40.431 40.800 0.038 0.000 0.957 161 D HN 0.187 nan 8.370 nan 0.000 0.484 162 T N 0.581 115.204 114.554 0.114 0.000 2.708 162 T HA -0.153 4.193 4.350 -0.007 0.000 0.266 162 T C 1.856 176.682 174.700 0.210 0.000 1.037 162 T CA 1.219 63.418 62.100 0.165 0.000 1.146 162 T CB -0.003 68.944 68.868 0.132 0.000 0.865 162 T HN 0.153 nan 8.240 nan 0.000 0.435 163 K N 0.687 121.198 120.400 0.185 0.000 2.057 163 K HA 0.020 4.336 4.320 -0.007 0.000 0.206 163 K C 2.420 179.129 176.600 0.181 0.000 1.050 163 K CA 1.041 57.460 56.287 0.220 0.000 0.935 163 K CB -0.234 32.361 32.500 0.158 0.000 0.715 163 K HN 0.265 nan 8.250 nan 0.000 0.439 164 M N 0.044 119.732 119.600 0.147 0.000 2.086 164 M HA -0.169 4.307 4.480 -0.007 0.000 0.261 164 M C 1.900 178.282 176.300 0.137 0.000 1.067 164 M CA 1.608 56.984 55.300 0.126 0.000 1.116 164 M CB -0.192 32.473 32.600 0.109 0.000 1.348 164 M HN 0.237 nan 8.290 nan 0.000 0.407 165 F N 0.365 120.328 119.950 0.022 0.000 2.075 165 F HA -0.168 4.354 4.527 -0.007 0.000 0.297 165 F C 1.866 177.648 175.800 -0.031 0.000 1.113 165 F CA 1.821 59.813 58.000 -0.014 0.000 1.218 165 F CB -0.807 38.170 39.000 -0.038 0.000 0.984 165 F HN -0.069 nan 8.300 nan 0.000 0.472 166 V N 0.539 120.311 119.914 -0.237 0.000 2.358 166 V HA -0.272 3.844 4.120 -0.007 0.000 0.246 166 V C 2.118 178.034 176.094 -0.298 0.000 1.047 166 V CA 2.100 64.130 62.300 -0.451 0.000 1.035 166 V CB -0.844 30.696 31.823 -0.472 0.000 0.658 166 V HN 0.241 nan 8.190 nan 0.000 0.452 167 D N 0.223 120.608 120.400 -0.026 0.000 2.133 167 D HA -0.154 4.482 4.640 -0.007 0.000 0.195 167 D C 2.314 178.617 176.300 0.005 0.000 0.997 167 D CA 1.956 56.010 54.000 0.091 0.000 0.840 167 D CB -0.435 40.447 40.800 0.137 0.000 0.947 167 D HN 0.402 nan 8.370 nan 0.000 0.452 168 T N 0.073 114.592 114.554 -0.058 0.000 2.708 168 T HA -0.098 4.248 4.350 -0.007 0.000 0.266 168 T C 2.214 176.876 174.700 -0.064 0.000 1.037 168 T CA 0.957 63.030 62.100 -0.045 0.000 1.146 168 T CB -0.352 68.493 68.868 -0.038 0.000 0.865 168 T HN -0.018 nan 8.240 nan 0.000 0.435 169 V N 1.153 120.948 119.914 -0.197 0.000 2.358 169 V HA -0.123 3.993 4.120 -0.007 0.000 0.246 169 V C 2.666 178.756 176.094 -0.008 0.000 1.047 169 V CA 1.212 63.438 62.300 -0.123 0.000 1.035 169 V CB -0.694 30.936 31.823 -0.320 0.000 0.658 169 V HN 0.304 nan 8.190 nan 0.000 0.452 170 V N 0.133 120.029 119.914 -0.031 0.000 2.343 170 V HA -0.249 3.867 4.120 -0.007 0.000 0.247 170 V C 2.496 178.665 176.094 0.125 0.000 1.051 170 V CA 2.237 64.585 62.300 0.080 0.000 1.036 170 V CB -0.669 31.225 31.823 0.118 0.000 0.654 170 V HN 0.520 nan 8.190 nan 0.000 0.451 171 K N 0.598 121.057 120.400 0.099 0.000 2.057 171 K HA -0.123 4.193 4.320 -0.007 0.000 0.207 171 K C 1.898 178.567 176.600 0.114 0.000 1.049 171 K CA 1.707 58.055 56.287 0.101 0.000 0.931 171 K CB -0.643 31.903 32.500 0.077 0.000 0.714 171 K HN 0.409 nan 8.250 nan 0.000 0.440 172 L N 0.674 121.967 121.223 0.117 0.000 2.083 172 L HA -0.186 4.149 4.340 -0.007 0.000 0.209 172 L C 1.891 178.915 176.870 0.257 0.000 1.083 172 L CA 1.122 56.058 54.840 0.161 0.000 0.752 172 L CB -0.571 41.562 42.059 0.123 0.000 0.899 172 L HN 0.249 nan 8.230 nan 0.000 0.433 173 N N 0.128 118.972 118.700 0.240 0.000 2.120 173 N HA -0.130 4.606 4.740 -0.007 0.000 0.188 173 N C 1.905 177.576 175.510 0.267 0.000 1.024 173 N CA 1.203 54.388 53.050 0.225 0.000 0.852 173 N CB -0.287 38.319 38.487 0.198 0.000 1.003 173 N HN 0.283 nan 8.380 nan 0.000 0.424 174 L N 0.805 122.155 121.223 0.211 0.000 2.141 174 L HA -0.100 4.235 4.340 -0.007 0.000 0.209 174 L C 2.195 179.127 176.870 0.104 0.000 1.094 174 L CA 0.904 55.832 54.840 0.147 0.000 0.763 174 L CB -0.342 41.792 42.059 0.126 0.000 0.908 174 L HN 0.215 nan 8.230 nan 0.000 0.437 175 Q N -0.013 119.857 119.800 0.117 0.000 2.119 175 Q HA -0.231 4.105 4.340 -0.007 0.000 0.201 175 Q C 2.204 178.264 176.000 0.099 0.000 0.972 175 Q CA 1.341 57.201 55.803 0.097 0.000 0.847 175 Q CB 0.013 28.809 28.738 0.097 0.000 0.903 175 Q HN 0.357 nan 8.270 nan 0.000 0.433 176 K N 0.648 121.125 120.400 0.129 0.000 2.097 176 K HA -0.158 4.158 4.320 -0.007 0.000 0.205 176 K C 2.056 178.700 176.600 0.074 0.000 1.050 176 K CA 0.626 56.967 56.287 0.090 0.000 0.938 176 K CB -0.056 32.438 32.500 -0.010 0.000 0.718 176 K HN 0.092 nan 8.250 nan 0.000 0.442 177 L N 0.882 122.158 121.223 0.089 0.000 2.042 177 L HA -0.100 4.236 4.340 -0.007 0.000 0.210 177 L C 2.080 178.938 176.870 -0.020 0.000 1.076 177 L CA 2.388 57.208 54.840 -0.033 0.000 0.749 177 L CB -0.982 40.940 42.059 -0.228 0.000 0.893 177 L HN 0.273 nan 8.230 nan 0.000 0.432 178 G N -1.262 107.545 108.800 0.012 0.000 2.418 178 G HA2 -0.181 3.775 3.960 -0.007 0.000 0.217 178 G HA3 -0.181 3.775 3.960 -0.007 0.000 0.217 178 G C 1.517 176.438 174.900 0.036 0.000 1.158 178 G CA 0.991 46.104 45.100 0.022 0.000 0.771 178 G HN 0.338 nan 8.290 nan 0.000 0.545 179 V N 1.654 121.594 119.914 0.043 0.000 2.295 179 V HA -0.157 3.959 4.120 -0.007 0.000 0.246 179 V C 3.342 179.457 176.094 0.035 0.000 1.049 179 V CA 2.069 64.395 62.300 0.044 0.000 1.024 179 V CB -0.954 30.896 31.823 0.046 0.000 0.648 179 V HN 0.479 nan 8.190 nan 0.000 0.447 180 A N 0.094 122.932 122.820 0.029 0.000 1.883 180 A HA -0.161 4.155 4.320 -0.007 0.000 0.217 180 A C 2.412 180.009 177.584 0.023 0.000 1.186 180 A CA 2.310 54.361 52.037 0.024 0.000 0.624 180 A CB -0.877 18.140 19.000 0.028 0.000 0.822 180 A HN 0.595 nan 8.150 nan 0.000 0.444 181 A N -1.911 120.920 122.820 0.019 0.000 1.969 181 A HA -0.058 4.258 4.320 -0.007 0.000 0.218 181 A C 2.318 179.927 177.584 0.041 0.000 1.169 181 A CA 2.275 54.327 52.037 0.025 0.000 0.635 181 A CB -0.920 18.091 19.000 0.020 0.000 0.810 181 A HN 0.485 nan 8.150 nan 0.000 0.445 182 T N -2.168 112.415 114.554 0.048 0.000 3.054 182 T HA 0.097 4.443 4.350 -0.007 0.000 0.259 182 T C 1.148 175.877 174.700 0.048 0.000 1.092 182 T CA 1.623 63.760 62.100 0.062 0.000 1.121 182 T CB -0.084 68.833 68.868 0.081 0.000 0.912 182 T HN 0.386 nan 8.240 nan 0.000 0.489 183 S N -0.384 115.338 115.700 0.037 0.000 2.800 183 S HA 0.577 5.043 4.470 -0.007 0.000 0.266 183 S C 0.149 174.762 174.600 0.021 0.000 1.029 183 S CA -0.243 57.974 58.200 0.029 0.000 1.302 183 S CB 0.877 64.094 63.200 0.029 0.000 1.212 183 S HN 0.535 nan 8.310 nan 0.000 0.683 184 A N 2.879 125.711 122.820 0.019 0.000 2.311 184 A HA 0.822 5.138 4.320 -0.007 0.000 0.334 184 A C -2.752 174.839 177.584 0.011 0.000 1.139 184 A CA -1.749 50.295 52.037 0.011 0.000 0.830 184 A CB -0.046 18.959 19.000 0.008 0.000 1.234 184 A HN 0.106 nan 8.150 nan 0.000 0.483 185 P HA 0.195 nan 4.420 nan 0.000 0.271 185 P C -0.158 177.147 177.300 0.008 0.000 1.216 185 P CA 0.169 63.272 63.100 0.004 0.000 0.776 185 P CB 0.317 32.013 31.700 -0.007 0.000 0.881 186 M N 1.392 121.005 119.600 0.022 0.000 2.219 186 M HA 0.029 4.505 4.480 -0.007 0.000 0.307 186 M C 1.218 177.552 176.300 0.058 0.000 1.116 186 M CA 0.139 55.466 55.300 0.044 0.000 1.181 186 M CB -0.090 32.540 32.600 0.049 0.000 1.410 186 M HN 0.450 nan 8.290 nan 0.000 0.454 187 H N 2.039 121.102 119.070 -0.011 0.000 2.928 187 H HA 0.009 4.561 4.556 -0.007 0.000 0.338 187 H C -0.499 174.822 175.328 -0.012 0.000 1.047 187 H CA 0.425 56.464 56.048 -0.014 0.000 1.435 187 H CB 0.332 30.081 29.762 -0.022 0.000 1.428 187 H HN 0.572 nan 8.280 nan 0.000 0.590 188 D N 0.000 120.490 120.400 0.149 0.000 6.856 188 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 188 D CA 0.000 54.086 54.000 0.143 0.000 0.868 188 D CB 0.000 40.817 40.800 0.028 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683