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 1ho4_1_D DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.051 52.037 0.024 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 E N 1.498 121.693 120.200 -0.009 0.000 2.415 3 E HA 0.293 4.643 4.350 -0.001 0.000 0.263 3 E C -0.461 176.101 176.600 -0.064 0.000 0.995 3 E CA -0.283 56.101 56.400 -0.027 0.000 0.915 3 E CB 0.320 30.006 29.700 -0.022 0.000 0.951 3 E HN 0.492 nan 8.360 nan 0.000 0.449 4 L N 5.491 126.677 121.223 -0.061 0.000 2.490 4 L HA 0.104 4.443 4.340 -0.001 0.000 0.274 4 L C -0.466 176.337 176.870 -0.111 0.000 1.201 4 L CA 0.030 54.816 54.840 -0.089 0.000 0.869 4 L CB 0.300 42.325 42.059 -0.057 0.000 1.123 4 L HN 0.616 nan 8.230 nan 0.000 0.484 5 L N 4.800 125.921 121.223 -0.170 0.000 2.334 5 L HA 0.465 4.805 4.340 -0.001 0.000 0.272 5 L C -0.692 176.110 176.870 -0.114 0.000 1.020 5 L CA -0.794 53.959 54.840 -0.146 0.000 0.812 5 L CB 1.870 43.806 42.059 -0.205 0.000 1.264 5 L HN 0.455 nan 8.230 nan 0.000 0.439 6 L N 1.126 122.297 121.223 -0.087 0.000 2.333 6 L HA 0.745 5.085 4.340 -0.001 0.000 0.280 6 L C -0.123 176.700 176.870 -0.079 0.000 1.004 6 L CA 0.074 54.867 54.840 -0.079 0.000 0.820 6 L CB 1.564 43.584 42.059 -0.064 0.000 1.247 6 L HN 0.527 nan 8.230 nan 0.000 0.416 7 G N 4.837 113.582 108.800 -0.092 0.000 2.370 7 G HA2 0.555 4.515 3.960 -0.001 0.000 0.317 7 G HA3 0.555 4.515 3.960 -0.001 0.000 0.317 7 G C -1.223 173.624 174.900 -0.088 0.000 1.162 7 G CA -0.432 44.610 45.100 -0.096 0.000 0.922 7 G HN 0.485 nan 8.290 nan 0.000 0.454 8 V N 3.634 123.503 119.914 -0.075 0.000 2.407 8 V HA 0.227 4.347 4.120 -0.001 0.000 0.278 8 V C 0.058 176.099 176.094 -0.089 0.000 1.037 8 V CA -1.147 61.109 62.300 -0.074 0.000 0.900 8 V CB 1.375 33.167 31.823 -0.052 0.000 0.983 8 V HN 0.736 nan 8.190 nan 0.000 0.459 9 N N 5.225 123.859 118.700 -0.111 0.000 2.414 9 N HA 0.253 4.993 4.740 -0.001 0.000 0.256 9 N C 0.459 175.874 175.510 -0.157 0.000 1.029 9 N CA -0.441 52.523 53.050 -0.145 0.000 0.948 9 N CB 1.329 39.705 38.487 -0.185 0.000 1.102 9 N HN 0.764 nan 8.380 nan 0.000 0.496 10 I N -0.187 120.297 120.570 -0.142 0.000 3.861 10 I HA 0.219 4.389 4.170 -0.001 0.000 0.329 10 I C 0.294 176.307 176.117 -0.173 0.000 1.321 10 I CA -0.314 60.913 61.300 -0.120 0.000 1.126 10 I CB 0.147 38.104 38.000 -0.072 0.000 1.018 10 I HN 0.108 nan 8.210 nan 0.000 0.407 11 D N 2.058 122.264 120.400 -0.323 0.000 2.133 11 D HA -0.230 4.409 4.640 -0.001 0.000 0.192 11 D C 1.757 177.860 176.300 -0.329 0.000 1.001 11 D CA 1.766 55.435 54.000 -0.552 0.000 0.844 11 D CB -0.320 39.909 40.800 -0.952 0.000 0.944 11 D HN 0.517 nan 8.370 nan 0.000 0.447 12 H N -0.330 118.647 119.070 -0.156 0.000 2.563 12 H HA 0.040 4.595 4.556 -0.001 0.000 0.272 12 H C 1.940 177.262 175.328 -0.010 0.000 1.005 12 H CA -0.008 56.019 56.048 -0.036 0.000 1.171 12 H CB 0.109 29.908 29.762 0.061 0.000 1.351 12 H HN 0.186 nan 8.280 nan 0.000 0.602 13 I N 0.358 120.970 120.570 0.070 0.000 2.233 13 I HA -0.117 4.053 4.170 -0.001 0.000 0.243 13 I C 2.485 178.638 176.117 0.060 0.000 1.093 13 I CA 0.986 62.320 61.300 0.057 0.000 1.380 13 I CB -1.144 36.873 38.000 0.027 0.000 1.067 13 I HN 0.140 nan 8.210 nan 0.000 0.413 14 A N 0.159 123.006 122.820 0.044 0.000 1.972 14 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 14 A C 2.366 180.014 177.584 0.108 0.000 1.169 14 A CA 2.080 54.157 52.037 0.067 0.000 0.635 14 A CB -0.977 18.067 19.000 0.075 0.000 0.810 14 A HN 0.401 nan 8.150 nan 0.000 0.446 15 T N -0.020 114.625 114.554 0.151 0.000 2.788 15 T HA -0.125 4.225 4.350 -0.001 0.000 0.268 15 T C 1.782 176.528 174.700 0.077 0.000 1.044 15 T CA 1.558 63.750 62.100 0.153 0.000 1.139 15 T CB -0.265 68.709 68.868 0.177 0.000 0.867 15 T HN 0.339 nan 8.240 nan 0.000 0.454 16 L N 1.207 122.472 121.223 0.070 0.000 2.109 16 L HA 0.183 4.522 4.340 -0.001 0.000 0.207 16 L C 2.445 179.332 176.870 0.027 0.000 1.086 16 L CA 1.576 56.445 54.840 0.048 0.000 0.760 16 L CB -0.576 41.519 42.059 0.059 0.000 0.910 16 L HN 0.042 nan 8.230 nan 0.000 0.437 17 R N -0.452 120.062 120.500 0.022 0.000 2.073 17 R HA -0.156 4.183 4.340 -0.001 0.000 0.234 17 R C 1.635 177.905 176.300 -0.050 0.000 1.134 17 R CA 1.733 57.814 56.100 -0.032 0.000 0.952 17 R CB -0.278 30.010 30.300 -0.021 0.000 0.850 17 R HN 0.400 nan 8.270 nan 0.000 0.433 18 N N 0.721 119.416 118.700 -0.009 0.000 2.573 18 N HA -0.066 4.673 4.740 -0.001 0.000 0.187 18 N C 1.129 176.627 175.510 -0.019 0.000 1.107 18 N CA 0.947 53.989 53.050 -0.014 0.000 0.918 18 N CB -0.064 38.430 38.487 0.012 0.000 0.966 18 N HN 0.328 nan 8.380 nan 0.000 0.448 19 A N -0.028 122.784 122.820 -0.014 0.000 2.121 19 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 19 A C 1.239 178.807 177.584 -0.026 0.000 1.154 19 A CA 1.014 53.044 52.037 -0.012 0.000 0.679 19 A CB 0.183 19.182 19.000 -0.001 0.000 0.795 19 A HN 0.012 nan 8.150 nan 0.000 0.458 20 R N -3.488 116.981 120.500 -0.052 0.000 3.045 20 R HA 0.469 4.808 4.340 -0.001 0.000 0.245 20 R C 1.108 177.358 176.300 -0.084 0.000 1.333 20 R CA 0.053 56.113 56.100 -0.067 0.000 1.036 20 R CB -0.002 30.243 30.300 -0.091 0.000 1.340 20 R HN 0.060 nan 8.270 nan 0.000 0.488 21 G N 0.114 108.861 108.800 -0.089 0.000 2.986 21 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.213 21 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.213 21 G C 0.316 175.141 174.900 -0.125 0.000 1.156 21 G CA 0.274 45.325 45.100 -0.082 0.000 0.763 21 G HN 0.564 nan 8.290 nan 0.000 0.547 22 T N -1.936 112.485 114.554 -0.221 0.000 2.726 22 T HA 0.487 4.837 4.350 -0.001 0.000 0.294 22 T C 1.443 175.937 174.700 -0.342 0.000 1.013 22 T CA 0.182 62.065 62.100 -0.361 0.000 0.996 22 T CB 1.752 70.145 68.868 -0.791 0.000 1.016 22 T HN 0.147 nan 8.240 nan 0.000 0.529 23 A N -0.066 122.570 122.820 -0.306 0.000 2.220 23 A HA 0.333 4.653 4.320 -0.001 0.000 0.211 23 A C 0.380 177.916 177.584 -0.080 0.000 1.176 23 A CA -0.360 51.598 52.037 -0.131 0.000 0.834 23 A CB -0.549 18.444 19.000 -0.012 0.000 0.868 23 A HN 0.847 nan 8.150 nan 0.000 0.488 24 Y N -0.580 119.732 120.300 0.021 0.000 2.387 24 Y HA 0.718 5.267 4.550 -0.001 0.000 0.330 24 Y C -2.826 173.088 175.900 0.023 0.000 1.133 24 Y CA -4.451 53.662 58.100 0.022 0.000 1.152 24 Y CB 0.241 38.712 38.460 0.018 0.000 1.215 24 Y HN -0.075 nan 8.280 nan 0.000 0.466 25 P HA 0.071 nan 4.420 nan 0.000 0.277 25 P C -0.996 176.371 177.300 0.111 0.000 1.240 25 P CA -0.183 63.026 63.100 0.180 0.000 0.798 25 P CB 1.430 33.208 31.700 0.129 0.000 0.979 26 D N 2.257 122.723 120.400 0.109 0.000 2.274 26 D HA 0.194 4.834 4.640 -0.001 0.000 0.239 26 D C -1.640 174.699 176.300 0.064 0.000 1.104 26 D CA -2.227 51.820 54.000 0.080 0.000 0.840 26 D CB 1.262 42.115 40.800 0.089 0.000 1.100 26 D HN 0.061 nan 8.370 nan 0.000 0.477 27 P HA -0.135 nan 4.420 nan 0.000 0.218 27 P C 1.564 178.875 177.300 0.017 0.000 1.148 27 P CA 0.498 63.611 63.100 0.021 0.000 0.822 27 P CB 0.449 32.152 31.700 0.005 0.000 0.784 28 V N -0.013 119.920 119.914 0.031 0.000 2.392 28 V HA -0.284 3.836 4.120 -0.001 0.000 0.249 28 V C 2.655 178.817 176.094 0.113 0.000 1.059 28 V CA 2.047 64.365 62.300 0.030 0.000 1.051 28 V CB -1.187 30.677 31.823 0.068 0.000 0.658 28 V HN 0.242 nan 8.190 nan 0.000 0.455 29 Q N 0.083 119.973 119.800 0.151 0.000 2.083 29 Q HA -0.146 4.193 4.340 -0.001 0.000 0.198 29 Q C 2.267 178.363 176.000 0.160 0.000 0.969 29 Q CA 1.677 57.604 55.803 0.206 0.000 0.838 29 Q CB -0.288 28.530 28.738 0.133 0.000 0.900 29 Q HN 0.583 nan 8.270 nan 0.000 0.436 30 A N 0.937 123.810 122.820 0.088 0.000 1.978 30 A HA -0.144 4.176 4.320 -0.001 0.000 0.220 30 A C 2.266 179.874 177.584 0.040 0.000 1.170 30 A CA 1.722 53.793 52.037 0.057 0.000 0.636 30 A CB -0.905 18.114 19.000 0.032 0.000 0.810 30 A HN 0.581 nan 8.150 nan 0.000 0.448 31 A N -1.306 121.515 122.820 0.002 0.000 1.898 31 A HA 0.027 4.346 4.320 -0.001 0.000 0.216 31 A C 1.996 179.550 177.584 -0.050 0.000 1.181 31 A CA 1.313 53.309 52.037 -0.070 0.000 0.620 31 A CB -0.692 18.206 19.000 -0.168 0.000 0.819 31 A HN 0.498 nan 8.150 nan 0.000 0.442 32 F N -0.086 119.865 119.950 0.002 0.000 2.146 32 F HA -0.116 4.411 4.527 -0.001 0.000 0.298 32 F C 2.169 177.970 175.800 0.001 0.000 1.096 32 F CA 1.273 59.274 58.000 0.001 0.000 1.275 32 F CB -0.234 38.768 39.000 0.003 0.000 1.008 32 F HN 0.125 nan 8.300 nan 0.000 0.480 33 I N -0.188 120.500 120.570 0.196 0.000 2.142 33 I HA -0.342 3.828 4.170 -0.001 0.000 0.240 33 I C 2.671 178.831 176.117 0.072 0.000 1.078 33 I CA 1.321 62.685 61.300 0.107 0.000 1.343 33 I CB -0.756 37.290 38.000 0.077 0.000 1.046 33 I HN 0.097 nan 8.210 nan 0.000 0.405 34 A N 0.248 123.099 122.820 0.051 0.000 1.902 34 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 34 A C 2.184 179.781 177.584 0.021 0.000 1.181 34 A CA 1.658 53.710 52.037 0.025 0.000 0.623 34 A CB -0.628 18.374 19.000 0.003 0.000 0.818 34 A HN 0.464 nan 8.150 nan 0.000 0.443 35 E N -0.624 119.591 120.200 0.025 0.000 2.268 35 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 35 E C 1.467 178.091 176.600 0.040 0.000 0.995 35 E CA 1.026 57.438 56.400 0.021 0.000 0.836 35 E CB -0.077 29.630 29.700 0.011 0.000 0.763 35 E HN 0.742 nan 8.360 nan 0.000 0.491 36 Q N -1.068 118.767 119.800 0.058 0.000 2.219 36 Q HA 0.227 4.567 4.340 -0.001 0.000 0.209 36 Q C 0.680 176.700 176.000 0.034 0.000 0.854 36 Q CA -0.034 55.799 55.803 0.051 0.000 0.960 36 Q CB 1.238 30.015 28.738 0.066 0.000 1.116 36 Q HN 0.085 nan 8.270 nan 0.000 0.500 37 A N -0.732 122.105 122.820 0.029 0.000 2.603 37 A HA 0.583 4.903 4.320 -0.001 0.000 0.277 37 A C 1.033 178.627 177.584 0.016 0.000 1.158 37 A CA 0.349 52.400 52.037 0.023 0.000 0.962 37 A CB 0.493 19.509 19.000 0.027 0.000 1.189 37 A HN 0.295 nan 8.150 nan 0.000 0.552 38 G N -1.517 107.289 108.800 0.010 0.000 2.296 38 G HA2 0.239 4.198 3.960 -0.001 0.000 0.188 38 G HA3 0.239 4.198 3.960 -0.001 0.000 0.188 38 G C 0.458 175.352 174.900 -0.010 0.000 1.000 38 G CA -0.048 45.052 45.100 0.000 0.000 0.672 38 G HN 1.518 nan 8.290 nan 0.000 0.483 39 A N 0.626 123.441 122.820 -0.009 0.000 2.401 39 A HA 0.576 4.895 4.320 -0.001 0.000 0.259 39 A C 0.821 178.393 177.584 -0.019 0.000 1.103 39 A CA 0.673 52.698 52.037 -0.021 0.000 0.789 39 A CB 0.322 19.309 19.000 -0.022 0.000 1.035 39 A HN 0.176 nan 8.150 nan 0.000 0.491 40 D N 1.267 121.650 120.400 -0.028 0.000 2.379 40 D HA 0.250 4.890 4.640 -0.001 0.000 0.208 40 D C 0.701 176.997 176.300 -0.006 0.000 1.065 40 D CA 1.227 55.217 54.000 -0.018 0.000 0.848 40 D CB 0.809 41.593 40.800 -0.027 0.000 0.949 40 D HN 0.727 nan 8.370 nan 0.000 0.509 41 G N 0.303 109.091 108.800 -0.019 0.000 2.601 41 G HA2 0.463 4.423 3.960 -0.001 0.000 0.291 41 G HA3 0.463 4.423 3.960 -0.001 0.000 0.291 41 G C -1.649 173.233 174.900 -0.031 0.000 1.456 41 G CA -0.518 44.578 45.100 -0.006 0.000 0.804 41 G HN -0.110 nan 8.290 nan 0.000 0.499 42 I N 0.831 121.386 120.570 -0.026 0.000 2.474 42 I HA 0.533 4.702 4.170 -0.001 0.000 0.294 42 I C -0.119 175.972 176.117 -0.043 0.000 1.005 42 I CA -0.609 60.663 61.300 -0.046 0.000 1.113 42 I CB 1.708 39.672 38.000 -0.060 0.000 1.289 42 I HN 0.348 nan 8.210 nan 0.000 0.436 43 T N 5.670 120.185 114.554 -0.066 0.000 2.807 43 T HA 0.654 5.003 4.350 -0.001 0.000 0.279 43 T C -0.281 174.377 174.700 -0.070 0.000 0.993 43 T CA -0.557 61.502 62.100 -0.069 0.000 0.970 43 T CB 1.905 70.711 68.868 -0.102 0.000 0.950 43 T HN 0.440 nan 8.240 nan 0.000 0.441 44 V N 0.947 120.839 119.914 -0.037 0.000 2.709 44 V HA 0.556 4.675 4.120 -0.001 0.000 0.308 44 V C -0.759 175.376 176.094 0.068 0.000 1.062 44 V CA -1.007 61.283 62.300 -0.016 0.000 0.901 44 V CB 1.744 33.564 31.823 -0.004 0.000 1.003 44 V HN 1.051 nan 8.190 nan 0.000 0.425 45 H N 5.000 124.054 119.070 -0.027 0.000 2.581 45 H HA 0.503 5.058 4.556 -0.001 0.000 0.308 45 H C -0.841 174.560 175.328 0.123 0.000 1.040 45 H CA -0.935 55.138 56.048 0.040 0.000 1.231 45 H CB 1.580 31.374 29.762 0.054 0.000 1.396 45 H HN 0.848 nan 8.280 nan 0.000 0.467 46 L N 7.415 128.822 121.223 0.307 0.000 2.385 46 L HA 0.255 4.595 4.340 -0.001 0.000 0.285 46 L C -0.109 176.821 176.870 0.099 0.000 1.125 46 L CA -0.290 54.637 54.840 0.144 0.000 0.890 46 L CB -0.262 41.859 42.059 0.103 0.000 1.251 46 L HN 0.736 nan 8.230 nan 0.000 0.445 47 R N 2.692 123.105 120.500 -0.146 0.000 2.582 47 R HA 0.034 4.373 4.340 -0.001 0.000 0.271 47 R C 1.015 177.266 176.300 -0.081 0.000 1.078 47 R CA -0.402 55.572 56.100 -0.211 0.000 1.127 47 R CB 0.978 31.015 30.300 -0.438 0.000 1.038 47 R HN 0.588 nan 8.270 nan 0.000 0.500 48 E N 1.584 121.764 120.200 -0.033 0.000 2.130 48 E HA -0.248 4.102 4.350 -0.001 0.000 0.196 48 E C 0.632 177.206 176.600 -0.044 0.000 0.998 48 E CA 1.974 58.363 56.400 -0.019 0.000 0.806 48 E CB 0.133 29.831 29.700 -0.003 0.000 0.738 48 E HN 0.647 nan 8.360 nan 0.000 0.459 49 D N -0.573 119.782 120.400 -0.075 0.000 2.349 49 D HA -0.083 4.556 4.640 -0.001 0.000 0.224 49 D C 0.171 176.411 176.300 -0.100 0.000 1.029 49 D CA 0.052 54.004 54.000 -0.080 0.000 0.879 49 D CB -0.231 40.517 40.800 -0.087 0.000 0.906 49 D HN -0.033 nan 8.370 nan 0.000 0.528 50 R N -0.194 120.234 120.500 -0.120 0.000 3.502 50 R HA -0.240 4.100 4.340 -0.001 0.000 0.266 50 R C 1.340 177.555 176.300 -0.142 0.000 1.077 50 R CA 0.770 56.802 56.100 -0.113 0.000 0.718 50 R CB -2.383 27.886 30.300 -0.052 0.000 1.120 50 R HN 0.334 nan 8.270 nan 0.000 0.457 51 R N 0.273 120.625 120.500 -0.246 0.000 2.096 51 R HA -0.256 4.083 4.340 -0.001 0.000 0.240 51 R C 1.291 177.499 176.300 -0.153 0.000 1.139 51 R CA 2.568 58.527 56.100 -0.234 0.000 0.952 51 R CB 0.029 30.125 30.300 -0.340 0.000 0.854 51 R HN 0.758 nan 8.270 nan 0.000 0.436 52 H N -1.564 117.483 119.070 -0.038 0.000 2.772 52 H HA 0.291 4.847 4.556 -0.001 0.000 0.222 52 H C 0.642 175.957 175.328 -0.021 0.000 1.135 52 H CA -0.660 55.380 56.048 -0.013 0.000 1.513 52 H CB -0.517 29.260 29.762 0.024 0.000 1.377 52 H HN -0.114 nan 8.280 nan 0.000 0.524 53 I N 3.796 124.630 120.570 0.440 0.000 2.710 53 I HA 0.097 4.267 4.170 -0.001 0.000 0.286 53 I C 0.748 176.915 176.117 0.085 0.000 1.181 53 I CA 0.573 61.984 61.300 0.185 0.000 1.430 53 I CB 0.383 38.482 38.000 0.165 0.000 1.367 53 I HN 0.724 nan 8.210 nan 0.000 0.577 54 T N 1.186 115.768 114.554 0.047 0.000 2.938 54 T HA 0.348 4.697 4.350 -0.001 0.000 0.285 54 T C 0.745 175.456 174.700 0.019 0.000 1.028 54 T CA -0.727 61.386 62.100 0.022 0.000 1.005 54 T CB 1.788 70.663 68.868 0.013 0.000 1.157 54 T HN 0.423 nan 8.240 nan 0.000 0.550 55 D N 0.328 120.734 120.400 0.012 0.000 2.117 55 D HA -0.094 4.546 4.640 -0.001 0.000 0.197 55 D C 2.250 178.556 176.300 0.011 0.000 0.987 55 D CA 1.448 55.455 54.000 0.011 0.000 0.829 55 D CB -0.233 40.571 40.800 0.007 0.000 0.961 55 D HN 0.683 nan 8.370 nan 0.000 0.460 56 R N 1.395 121.900 120.500 0.010 0.000 2.081 56 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 56 R C 1.369 177.675 176.300 0.010 0.000 1.131 56 R CA 1.511 57.617 56.100 0.010 0.000 0.960 56 R CB -0.999 29.307 30.300 0.010 0.000 0.856 56 R HN 0.012 nan 8.270 nan 0.000 0.436 57 D N 0.606 121.014 120.400 0.013 0.000 2.106 57 D HA -0.148 4.491 4.640 -0.001 0.000 0.191 57 D C 2.052 178.354 176.300 0.003 0.000 0.997 57 D CA 2.031 56.037 54.000 0.010 0.000 0.834 57 D CB -0.380 40.430 40.800 0.016 0.000 0.956 57 D HN 0.148 nan 8.370 nan 0.000 0.448 58 V N 1.046 120.965 119.914 0.008 0.000 2.287 58 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 58 V C 2.615 178.709 176.094 0.000 0.000 1.053 58 V CA 2.052 64.355 62.300 0.006 0.000 1.027 58 V CB -0.542 31.290 31.823 0.015 0.000 0.646 58 V HN 0.162 nan 8.190 nan 0.000 0.447 59 R N 0.192 120.694 120.500 0.004 0.000 2.080 59 R HA -0.162 4.178 4.340 -0.001 0.000 0.236 59 R C 2.255 178.554 176.300 -0.001 0.000 1.137 59 R CA 2.186 58.287 56.100 0.003 0.000 0.943 59 R CB -0.385 29.919 30.300 0.006 0.000 0.846 59 R HN 0.483 nan 8.270 nan 0.000 0.431 60 I N 0.595 121.166 120.570 0.001 0.000 2.252 60 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 60 I C 2.123 178.228 176.117 -0.021 0.000 1.102 60 I CA 0.543 61.843 61.300 0.000 0.000 1.385 60 I CB -0.276 37.731 38.000 0.012 0.000 1.064 60 I HN 0.224 nan 8.210 nan 0.000 0.414 61 L N 0.867 122.069 121.223 -0.035 0.000 2.079 61 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 61 L C 2.557 179.386 176.870 -0.069 0.000 1.081 61 L CA 1.694 56.490 54.840 -0.073 0.000 0.752 61 L CB -1.087 40.935 42.059 -0.061 0.000 0.896 61 L HN 0.150 nan 8.230 nan 0.000 0.433 62 R N -0.377 120.100 120.500 -0.037 0.000 2.159 62 R HA -0.151 4.189 4.340 -0.001 0.000 0.237 62 R C 2.067 178.350 176.300 -0.030 0.000 1.131 62 R CA 1.423 57.506 56.100 -0.029 0.000 0.982 62 R CB -0.122 30.170 30.300 -0.013 0.000 0.868 62 R HN 0.554 nan 8.270 nan 0.000 0.453 63 Q N -1.963 117.821 119.800 -0.027 0.000 2.391 63 Q HA 0.059 4.398 4.340 -0.001 0.000 0.211 63 Q C 1.246 177.234 176.000 -0.020 0.000 0.908 63 Q CA 1.301 57.096 55.803 -0.013 0.000 0.920 63 Q CB 0.788 29.528 28.738 0.005 0.000 1.056 63 Q HN 0.487 nan 8.270 nan 0.000 0.523 64 T N -2.217 112.295 114.554 -0.068 0.000 3.015 64 T HA 0.236 4.586 4.350 -0.001 0.000 0.250 64 T C 0.762 175.279 174.700 -0.305 0.000 1.057 64 T CA -0.322 61.697 62.100 -0.134 0.000 1.066 64 T CB 0.005 68.759 68.868 -0.191 0.000 0.959 64 T HN -0.023 nan 8.240 nan 0.000 0.488 65 L N 2.535 123.609 121.223 -0.248 0.000 2.525 65 L HA 0.183 4.523 4.340 -0.001 0.000 0.278 65 L C 1.406 178.195 176.870 -0.135 0.000 1.218 65 L CA 0.199 54.899 54.840 -0.233 0.000 0.878 65 L CB 0.434 42.408 42.059 -0.141 0.000 1.127 65 L HN 0.214 nan 8.230 nan 0.000 0.492 66 D N -0.345 119.990 120.400 -0.108 0.000 2.367 66 D HA -0.060 4.579 4.640 -0.001 0.000 0.207 66 D C 1.331 177.611 176.300 -0.033 0.000 1.034 66 D CA 0.905 54.889 54.000 -0.027 0.000 0.861 66 D CB 0.536 41.358 40.800 0.037 0.000 0.943 66 D HN 0.737 nan 8.370 nan 0.000 0.515 67 T N -2.365 112.160 114.554 -0.049 0.000 2.947 67 T HA 0.448 4.797 4.350 -0.001 0.000 0.180 67 T C -0.011 174.654 174.700 -0.058 0.000 0.750 67 T CA -0.329 61.745 62.100 -0.043 0.000 1.687 67 T CB 0.309 69.163 68.868 -0.024 0.000 2.488 67 T HN 0.084 nan 8.240 nan 0.000 0.417 68 R N -0.355 120.129 120.500 -0.027 0.000 2.690 68 R HA 0.645 4.984 4.340 -0.001 0.000 0.269 68 R C -1.241 175.096 176.300 0.061 0.000 1.037 68 R CA -0.786 55.315 56.100 0.001 0.000 0.877 68 R CB 0.681 30.964 30.300 -0.028 0.000 1.255 68 R HN 0.619 nan 8.270 nan 0.000 0.467 69 M N 1.806 121.451 119.600 0.075 0.000 2.233 69 M HA 0.444 4.924 4.480 -0.001 0.000 0.355 69 M C -0.871 175.519 176.300 0.150 0.000 1.191 69 M CA -0.430 54.913 55.300 0.073 0.000 1.101 69 M CB 1.284 33.903 32.600 0.032 0.000 1.592 69 M HN 0.766 nan 8.290 nan 0.000 0.461 70 N N 5.585 124.345 118.700 0.101 0.000 2.626 70 N HA 0.277 5.017 4.740 -0.001 0.000 0.242 70 N C -1.805 173.724 175.510 0.031 0.000 1.005 70 N CA -0.401 52.711 53.050 0.103 0.000 0.905 70 N CB 0.808 39.293 38.487 -0.003 0.000 1.128 70 N HN 0.826 nan 8.380 nan 0.000 0.512 71 L N 2.318 123.564 121.223 0.039 0.000 2.369 71 L HA 0.290 4.630 4.340 -0.001 0.000 0.279 71 L C 0.006 176.868 176.870 -0.014 0.000 1.108 71 L CA -0.064 54.787 54.840 0.018 0.000 0.852 71 L CB 0.349 42.422 42.059 0.023 0.000 1.169 71 L HN 0.541 nan 8.230 nan 0.000 0.452 72 E N 6.672 126.851 120.200 -0.035 0.000 2.227 72 E HA 0.487 4.836 4.350 -0.001 0.000 0.282 72 E C -0.646 175.873 176.600 -0.136 0.000 1.015 72 E CA -0.355 55.950 56.400 -0.158 0.000 0.823 72 E CB 1.457 30.991 29.700 -0.277 0.000 1.081 72 E HN 0.570 nan 8.360 nan 0.000 0.396 73 M N 0.293 119.791 119.600 -0.170 0.000 2.682 73 M HA 0.674 5.153 4.480 -0.001 0.000 0.272 73 M C -1.374 174.900 176.300 -0.043 0.000 1.232 73 M CA -1.091 54.186 55.300 -0.038 0.000 0.849 73 M CB 1.516 34.133 32.600 0.029 0.000 1.695 73 M HN 0.333 nan 8.290 nan 0.000 0.481 74 A N 1.046 123.892 122.820 0.042 0.000 2.286 74 A HA 0.668 4.987 4.320 -0.001 0.000 0.286 74 A C -0.168 177.435 177.584 0.032 0.000 1.097 74 A CA -0.725 51.337 52.037 0.043 0.000 0.821 74 A CB 0.803 19.849 19.000 0.076 0.000 1.076 74 A HN 0.711 nan 8.150 nan 0.000 0.490 75 V N 2.877 122.808 119.914 0.029 0.000 2.287 75 V HA 0.329 4.448 4.120 -0.001 0.000 0.246 75 V C 0.743 176.852 176.094 0.024 0.000 1.165 75 V CA 0.781 63.096 62.300 0.025 0.000 1.088 75 V CB -0.945 30.892 31.823 0.024 0.000 1.242 75 V HN 1.078 nan 8.190 nan 0.000 0.497 76 T N -0.239 114.329 114.554 0.023 0.000 2.887 76 T HA 0.441 4.791 4.350 -0.001 0.000 0.292 76 T C 0.694 175.404 174.700 0.016 0.000 1.087 76 T CA -0.716 61.396 62.100 0.020 0.000 1.009 76 T CB 2.279 71.160 68.868 0.022 0.000 1.203 76 T HN 0.223 nan 8.240 nan 0.000 0.518 77 E N 0.265 120.473 120.200 0.013 0.000 2.152 77 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 77 E C 1.739 178.345 176.600 0.011 0.000 0.983 77 E CA 0.975 57.382 56.400 0.011 0.000 0.818 77 E CB -0.050 29.655 29.700 0.009 0.000 0.758 77 E HN 0.880 nan 8.360 nan 0.000 0.467 78 E N 0.134 120.341 120.200 0.012 0.000 2.031 78 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 78 E C 1.934 178.543 176.600 0.015 0.000 0.994 78 E CA 1.014 57.422 56.400 0.012 0.000 0.800 78 E CB 0.102 29.809 29.700 0.012 0.000 0.752 78 E HN 0.067 nan 8.360 nan 0.000 0.447 79 M N 0.508 120.120 119.600 0.019 0.000 2.132 79 M HA -0.122 4.357 4.480 -0.001 0.000 0.263 79 M C 2.490 178.800 176.300 0.017 0.000 1.065 79 M CA 1.132 56.446 55.300 0.023 0.000 1.122 79 M CB -0.956 31.663 32.600 0.032 0.000 1.365 79 M HN 0.231 nan 8.290 nan 0.000 0.411 80 L N -0.192 121.039 121.223 0.014 0.000 2.012 80 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 80 L C 2.715 179.589 176.870 0.007 0.000 1.073 80 L CA 1.385 56.230 54.840 0.009 0.000 0.748 80 L CB -0.942 41.122 42.059 0.008 0.000 0.891 80 L HN 0.279 nan 8.230 nan 0.000 0.431 81 A N -0.029 122.796 122.820 0.007 0.000 1.930 81 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 81 A C 2.207 179.794 177.584 0.006 0.000 1.175 81 A CA 1.353 53.393 52.037 0.005 0.000 0.627 81 A CB -0.574 18.429 19.000 0.005 0.000 0.815 81 A HN 0.341 nan 8.150 nan 0.000 0.443 82 I N -0.292 120.283 120.570 0.009 0.000 2.142 82 I HA -0.290 3.880 4.170 -0.001 0.000 0.240 82 I C 3.018 179.140 176.117 0.008 0.000 1.078 82 I CA 1.145 62.450 61.300 0.010 0.000 1.343 82 I CB -0.370 37.639 38.000 0.015 0.000 1.046 82 I HN 0.354 nan 8.210 nan 0.000 0.405 83 A N 0.268 123.093 122.820 0.008 0.000 1.908 83 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 83 A C 2.406 179.989 177.584 -0.002 0.000 1.181 83 A CA 1.948 53.988 52.037 0.004 0.000 0.627 83 A CB -1.024 17.978 19.000 0.004 0.000 0.818 83 A HN 0.278 nan 8.150 nan 0.000 0.445 84 V N 0.160 120.073 119.914 -0.002 0.000 2.358 84 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 84 V C 2.609 178.700 176.094 -0.005 0.000 1.047 84 V CA 2.419 64.716 62.300 -0.006 0.000 1.035 84 V CB -0.657 31.164 31.823 -0.004 0.000 0.658 84 V HN 0.816 nan 8.190 nan 0.000 0.452 85 E N 0.366 120.565 120.200 -0.002 0.000 2.152 85 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 85 E C 2.033 178.632 176.600 -0.001 0.000 0.983 85 E CA 1.882 58.282 56.400 -0.001 0.000 0.818 85 E CB -0.443 29.258 29.700 0.001 0.000 0.758 85 E HN 0.506 nan 8.360 nan 0.000 0.467 86 T N 0.028 114.582 114.554 -0.000 0.000 2.942 86 T HA -0.008 4.342 4.350 -0.001 0.000 0.265 86 T C 0.325 175.023 174.700 -0.003 0.000 1.062 86 T CA 0.923 63.023 62.100 0.000 0.000 1.139 86 T CB -0.180 68.691 68.868 0.004 0.000 0.883 86 T HN 0.122 nan 8.240 nan 0.000 0.468 87 K N 0.844 121.239 120.400 -0.008 0.000 3.096 87 K HA -0.108 4.212 4.320 -0.001 0.000 0.266 87 K C -2.647 173.946 176.600 -0.011 0.000 1.043 87 K CA 0.245 56.524 56.287 -0.014 0.000 0.758 87 K CB -1.144 31.350 32.500 -0.010 0.000 1.260 87 K HN 0.375 nan 8.250 nan 0.000 0.481 88 P HA -0.021 nan 4.420 nan 0.000 0.272 88 P C 0.456 177.746 177.300 -0.017 0.000 1.240 88 P CA -0.032 63.073 63.100 0.008 0.000 0.791 88 P CB 0.876 32.588 31.700 0.019 0.000 0.978 89 H N 0.828 119.822 119.070 -0.126 0.000 2.357 89 H HA 0.093 4.649 4.556 -0.001 0.000 0.301 89 H C 0.027 175.041 175.328 -0.523 0.000 1.082 89 H CA 1.510 57.366 56.048 -0.321 0.000 1.342 89 H CB -0.255 29.302 29.762 -0.341 0.000 1.389 89 H HN 0.286 nan 8.280 nan 0.000 0.511 90 F N -1.487 118.412 119.950 -0.086 0.000 2.579 90 F HA 0.446 4.972 4.527 -0.001 0.000 0.324 90 F C -0.577 175.154 175.800 -0.116 0.000 1.058 90 F CA -0.905 56.991 58.000 -0.174 0.000 0.944 90 F CB 1.607 40.490 39.000 -0.195 0.000 1.245 90 F HN -0.095 nan 8.300 nan 0.000 0.477 91 C N 1.772 121.131 119.300 0.098 0.000 2.481 91 C HA 0.600 5.060 4.460 -0.001 0.000 0.324 91 C C -0.979 174.020 174.990 0.015 0.000 1.170 91 C CA -1.059 57.978 59.018 0.032 0.000 1.361 91 C CB 0.535 28.280 27.740 0.009 0.000 1.977 91 C HN 0.930 nan 8.230 nan 0.000 0.459 92 C N 7.510 126.795 119.300 -0.025 0.000 2.293 92 C HA 0.594 5.054 4.460 -0.001 0.000 0.323 92 C C -0.341 174.617 174.990 -0.053 0.000 1.240 92 C CA -0.629 58.365 59.018 -0.041 0.000 1.497 92 C CB -0.966 26.715 27.740 -0.098 0.000 2.171 92 C HN 0.835 nan 8.230 nan 0.000 0.465 93 L N 7.460 128.683 121.223 0.001 0.000 2.313 93 L HA 0.579 4.919 4.340 -0.001 0.000 0.282 93 L C 0.303 177.191 176.870 0.030 0.000 1.092 93 L CA -0.066 54.777 54.840 0.005 0.000 0.831 93 L CB 0.562 42.639 42.059 0.030 0.000 1.159 93 L HN 0.619 nan 8.230 nan 0.000 0.442 94 V N 1.863 121.766 119.914 -0.018 0.000 2.962 94 V HA 0.686 4.805 4.120 -0.001 0.000 0.313 94 V C -2.585 173.540 176.094 0.051 0.000 1.099 94 V CA -2.317 60.000 62.300 0.027 0.000 0.971 94 V CB 1.952 33.687 31.823 -0.147 0.000 1.028 94 V HN 0.525 nan 8.190 nan 0.000 0.430 95 P HA 0.372 nan 4.420 nan 0.000 0.276 95 P C -0.388 176.969 177.300 0.096 0.000 1.230 95 P CA 0.213 63.367 63.100 0.090 0.000 0.776 95 P CB 1.832 33.593 31.700 0.101 0.000 0.888 96 E N 1.061 121.311 120.200 0.084 0.000 2.571 96 E HA 0.114 4.464 4.350 -0.001 0.000 0.222 96 E C 0.008 176.644 176.600 0.061 0.000 0.904 96 E CA 0.078 56.532 56.400 0.091 0.000 1.157 96 E CB 0.620 30.382 29.700 0.103 0.000 1.158 96 E HN 0.446 nan 8.360 nan 0.000 0.540 97 K N -0.866 119.565 120.400 0.051 0.000 2.395 97 K HA 0.482 4.802 4.320 -0.001 0.000 0.247 97 K C 0.777 177.399 176.600 0.035 0.000 0.973 97 K CA -0.144 56.166 56.287 0.037 0.000 0.828 97 K CB 1.410 33.927 32.500 0.029 0.000 1.272 97 K HN -0.139 nan 8.250 nan 0.000 0.439 98 R N 0.838 121.355 120.500 0.028 0.000 2.139 98 R HA -0.136 4.203 4.340 -0.001 0.000 0.243 98 R C 1.241 177.554 176.300 0.022 0.000 1.145 98 R CA 1.634 57.749 56.100 0.025 0.000 0.976 98 R CB -0.975 29.336 30.300 0.019 0.000 0.866 98 R HN 0.501 nan 8.270 nan 0.000 0.449 99 Q N -0.119 119.694 119.800 0.021 0.000 2.294 99 Q HA 0.147 4.486 4.340 -0.001 0.000 0.256 99 Q C -0.154 175.859 176.000 0.022 0.000 0.907 99 Q CA 0.490 56.303 55.803 0.018 0.000 0.954 99 Q CB 0.506 29.253 28.738 0.015 0.000 1.102 99 Q HN 0.818 nan 8.270 nan 0.000 0.429 100 E N -1.356 118.860 120.200 0.027 0.000 2.641 100 E HA 0.083 4.432 4.350 -0.001 0.000 0.201 100 E C -0.141 176.480 176.600 0.035 0.000 0.921 100 E CA 0.110 56.529 56.400 0.032 0.000 1.551 100 E CB 1.127 30.851 29.700 0.040 0.000 1.640 100 E HN 0.030 nan 8.360 nan 0.000 0.906 101 V N 1.893 121.828 119.914 0.036 0.000 2.837 101 V HA 0.363 4.483 4.120 -0.001 0.000 0.310 101 V C 0.698 176.803 176.094 0.018 0.000 1.059 101 V CA -0.698 61.624 62.300 0.036 0.000 1.004 101 V CB 1.365 33.217 31.823 0.048 0.000 1.045 101 V HN 0.182 nan 8.190 nan 0.000 0.465 102 T N -1.316 113.242 114.554 0.007 0.000 2.849 102 T HA 0.190 4.540 4.350 -0.001 0.000 0.276 102 T C 1.059 175.754 174.700 -0.009 0.000 0.971 102 T CA 0.015 62.110 62.100 -0.009 0.000 0.949 102 T CB 0.870 69.721 68.868 -0.028 0.000 1.093 102 T HN 0.615 nan 8.240 nan 0.000 0.545 103 T N -0.188 114.354 114.554 -0.019 0.000 3.007 103 T HA -0.031 4.319 4.350 -0.001 0.000 0.270 103 T C 1.588 176.268 174.700 -0.033 0.000 1.107 103 T CA 1.234 63.322 62.100 -0.020 0.000 1.118 103 T CB -0.227 68.628 68.868 -0.022 0.000 0.889 103 T HN 0.748 nan 8.240 nan 0.000 0.506 104 E N -0.314 119.854 120.200 -0.054 0.000 2.099 104 E HA 0.150 4.500 4.350 -0.001 0.000 0.191 104 E C 1.796 178.340 176.600 -0.094 0.000 0.962 104 E CA 0.810 57.148 56.400 -0.105 0.000 0.826 104 E CB 0.263 29.869 29.700 -0.158 0.000 0.788 104 E HN 0.466 nan 8.360 nan 0.000 0.461 105 G N -0.122 108.677 108.800 -0.003 0.000 3.465 105 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.219 105 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.219 105 G C 0.478 175.495 174.900 0.195 0.000 0.984 105 G CA -0.140 45.059 45.100 0.164 0.000 0.864 105 G HN 0.493 nan 8.290 nan 0.000 0.485 106 G N 0.157 108.986 108.800 0.048 0.000 2.651 106 G HA2 0.546 4.506 3.960 -0.001 0.000 0.260 106 G HA3 0.546 4.506 3.960 -0.001 0.000 0.260 106 G C 0.010 174.897 174.900 -0.021 0.000 1.216 106 G CA -0.130 44.870 45.100 -0.167 0.000 0.913 106 G HN 0.869 nan 8.290 nan 0.000 0.535 107 L N 0.084 121.306 121.223 -0.001 0.000 2.410 107 L HA 0.237 4.576 4.340 -0.001 0.000 0.273 107 L C 0.104 176.980 176.870 0.010 0.000 1.152 107 L CA -0.475 54.390 54.840 0.043 0.000 0.855 107 L CB 1.094 43.198 42.059 0.074 0.000 1.129 107 L HN 0.419 nan 8.230 nan 0.000 0.463 108 D N 3.993 124.403 120.400 0.017 0.000 2.402 108 D HA 0.086 4.726 4.640 -0.001 0.000 0.235 108 D C 0.737 177.045 176.300 0.012 0.000 1.226 108 D CA 0.005 54.010 54.000 0.008 0.000 0.918 108 D CB 0.774 41.580 40.800 0.009 0.000 1.043 108 D HN 0.412 nan 8.370 nan 0.000 0.506 109 V N 3.788 123.708 119.914 0.010 0.000 2.500 109 V HA -0.042 4.077 4.120 -0.001 0.000 0.243 109 V C 2.402 178.505 176.094 0.014 0.000 1.039 109 V CA 1.398 63.707 62.300 0.016 0.000 1.053 109 V CB -0.529 31.305 31.823 0.020 0.000 0.695 109 V HN 0.632 nan 8.190 nan 0.000 0.463 110 A N 0.446 123.272 122.820 0.010 0.000 2.178 110 A HA 0.036 4.355 4.320 -0.001 0.000 0.218 110 A C 2.039 179.628 177.584 0.008 0.000 1.157 110 A CA 1.558 53.601 52.037 0.010 0.000 0.689 110 A CB -0.599 18.406 19.000 0.008 0.000 0.787 110 A HN 0.565 nan 8.150 nan 0.000 0.465 111 G N -1.921 106.883 108.800 0.007 0.000 3.159 111 G HA2 0.326 4.286 3.960 -0.001 0.000 0.232 111 G HA3 0.326 4.286 3.960 -0.001 0.000 0.232 111 G C 0.578 175.484 174.900 0.009 0.000 1.116 111 G CA 0.043 45.147 45.100 0.007 0.000 0.767 111 G HN 0.521 nan 8.290 nan 0.000 0.547 112 Q N -0.182 119.625 119.800 0.011 0.000 2.275 112 Q HA 0.211 4.551 4.340 -0.001 0.000 0.314 112 Q C 1.224 177.231 176.000 0.013 0.000 0.851 112 Q CA -0.401 55.410 55.803 0.012 0.000 1.083 112 Q CB 0.686 29.433 28.738 0.015 0.000 1.341 112 Q HN 0.263 nan 8.270 nan 0.000 0.402 113 R N 0.413 120.920 120.500 0.012 0.000 2.139 113 R HA -0.174 4.166 4.340 -0.001 0.000 0.243 113 R C 0.962 177.269 176.300 0.011 0.000 1.145 113 R CA 1.559 57.666 56.100 0.012 0.000 0.976 113 R CB 0.058 30.364 30.300 0.010 0.000 0.866 113 R HN 0.250 nan 8.270 nan 0.000 0.449 114 D N 0.213 120.619 120.400 0.009 0.000 2.137 114 D HA -0.104 4.536 4.640 -0.001 0.000 0.202 114 D C 1.702 178.008 176.300 0.010 0.000 0.970 114 D CA 0.928 54.933 54.000 0.008 0.000 0.837 114 D CB -0.042 40.762 40.800 0.007 0.000 0.981 114 D HN 0.153 nan 8.370 nan 0.000 0.475 115 K N 0.164 120.570 120.400 0.011 0.000 2.002 115 K HA -0.135 4.185 4.320 -0.001 0.000 0.209 115 K C 1.946 178.554 176.600 0.014 0.000 1.048 115 K CA 1.072 57.367 56.287 0.012 0.000 0.930 115 K CB 0.055 32.564 32.500 0.014 0.000 0.714 115 K HN -0.052 nan 8.250 nan 0.000 0.438 116 M N 0.666 120.275 119.600 0.016 0.000 2.086 116 M HA -0.126 4.353 4.480 -0.001 0.000 0.261 116 M C 2.229 178.539 176.300 0.017 0.000 1.067 116 M CA 1.463 56.774 55.300 0.019 0.000 1.116 116 M CB -1.219 31.395 32.600 0.022 0.000 1.348 116 M HN 0.225 nan 8.290 nan 0.000 0.407 117 R N 0.295 120.803 120.500 0.014 0.000 2.117 117 R HA -0.214 4.125 4.340 -0.001 0.000 0.243 117 R C 1.628 177.933 176.300 0.009 0.000 1.143 117 R CA 2.108 58.214 56.100 0.011 0.000 0.968 117 R CB -0.201 30.104 30.300 0.008 0.000 0.863 117 R HN 0.325 nan 8.270 nan 0.000 0.444 118 D N -0.640 119.766 120.400 0.009 0.000 2.123 118 D HA -0.033 4.606 4.640 -0.001 0.000 0.200 118 D C 1.749 178.053 176.300 0.008 0.000 0.976 118 D CA 1.390 55.394 54.000 0.008 0.000 0.831 118 D CB 0.045 40.850 40.800 0.007 0.000 0.974 118 D HN 0.358 nan 8.370 nan 0.000 0.469 119 A N -0.254 122.573 122.820 0.011 0.000 1.877 119 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 119 A C 2.488 180.078 177.584 0.011 0.000 1.186 119 A CA 1.420 53.464 52.037 0.012 0.000 0.620 119 A CB -1.108 17.901 19.000 0.015 0.000 0.822 119 A HN 0.445 nan 8.150 nan 0.000 0.443 120 C N -0.572 118.737 119.300 0.015 0.000 2.393 120 C HA -0.134 4.325 4.460 -0.001 0.000 0.276 120 C C 2.790 177.786 174.990 0.009 0.000 1.215 120 C CA 1.770 60.798 59.018 0.017 0.000 1.743 120 C CB -0.880 26.872 27.740 0.021 0.000 2.044 120 C HN 0.764 nan 8.230 nan 0.000 0.464 121 K N 1.230 121.633 120.400 0.006 0.000 2.057 121 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 121 K C 2.212 178.811 176.600 -0.001 0.000 1.049 121 K CA 1.651 57.939 56.287 0.002 0.000 0.931 121 K CB -0.525 31.976 32.500 0.001 0.000 0.714 121 K HN 0.450 nan 8.250 nan 0.000 0.440 122 R N -0.006 120.494 120.500 -0.000 0.000 2.066 122 R HA -0.020 4.319 4.340 -0.001 0.000 0.232 122 R C 2.315 178.612 176.300 -0.006 0.000 1.131 122 R CA 1.631 57.730 56.100 -0.002 0.000 0.955 122 R CB -0.327 29.974 30.300 0.001 0.000 0.851 122 R HN 0.251 nan 8.270 nan 0.000 0.432 123 L N 0.153 121.372 121.223 -0.005 0.000 2.046 123 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 123 L C 2.712 179.568 176.870 -0.022 0.000 1.077 123 L CA 1.280 56.113 54.840 -0.013 0.000 0.747 123 L CB -0.577 41.477 42.059 -0.009 0.000 0.896 123 L HN 0.330 nan 8.230 nan 0.000 0.432 124 A N 0.064 122.874 122.820 -0.017 0.000 1.883 124 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 124 A C 1.902 179.472 177.584 -0.024 0.000 1.186 124 A CA 2.097 54.120 52.037 -0.022 0.000 0.624 124 A CB -0.618 18.375 19.000 -0.011 0.000 0.822 124 A HN 0.380 nan 8.150 nan 0.000 0.444 125 D N 0.122 120.513 120.400 -0.016 0.000 2.190 125 D HA -0.080 4.560 4.640 -0.001 0.000 0.200 125 D C 1.778 178.067 176.300 -0.018 0.000 0.992 125 D CA 1.503 55.494 54.000 -0.015 0.000 0.854 125 D CB -0.322 40.472 40.800 -0.010 0.000 0.936 125 D HN 0.474 nan 8.370 nan 0.000 0.462 126 A N -0.480 122.327 122.820 -0.022 0.000 2.278 126 A HA 0.443 4.762 4.320 -0.001 0.000 0.212 126 A C 1.693 179.255 177.584 -0.036 0.000 1.213 126 A CA 0.848 52.871 52.037 -0.024 0.000 0.840 126 A CB -0.236 18.751 19.000 -0.021 0.000 0.866 126 A HN 0.227 nan 8.150 nan 0.000 0.489 127 G N -0.691 108.082 108.800 -0.046 0.000 2.136 127 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.242 127 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.242 127 G C 0.042 174.870 174.900 -0.121 0.000 0.989 127 G CA 0.338 45.397 45.100 -0.068 0.000 0.682 127 G HN 0.507 nan 8.290 nan 0.000 0.522 128 I N 0.694 121.196 120.570 -0.114 0.000 2.353 128 I HA 0.290 4.459 4.170 -0.001 0.000 0.293 128 I C 0.701 176.715 176.117 -0.172 0.000 0.992 128 I CA -0.545 60.656 61.300 -0.164 0.000 1.268 128 I CB 1.299 39.243 38.000 -0.094 0.000 1.387 128 I HN 0.080 nan 8.210 nan 0.000 0.478 129 Q N 4.733 124.352 119.800 -0.301 0.000 2.279 129 Q HA 0.406 4.745 4.340 -0.001 0.000 0.256 129 Q C -0.929 175.065 176.000 -0.010 0.000 0.937 129 Q CA -0.501 55.207 55.803 -0.159 0.000 0.933 129 Q CB 2.136 30.704 28.738 -0.284 0.000 1.189 129 Q HN 0.435 nan 8.270 nan 0.000 0.417 130 V N 2.014 121.973 119.914 0.074 0.000 2.472 130 V HA 0.377 4.497 4.120 -0.001 0.000 0.290 130 V C -0.130 176.056 176.094 0.153 0.000 1.037 130 V CA -0.425 61.928 62.300 0.087 0.000 0.908 130 V CB 1.697 33.557 31.823 0.061 0.000 0.985 130 V HN 0.713 nan 8.190 nan 0.000 0.454 131 S N 5.169 120.931 115.700 0.102 0.000 2.500 131 S HA 0.719 5.188 4.470 -0.001 0.000 0.301 131 S C -0.998 173.669 174.600 0.112 0.000 1.092 131 S CA -0.662 57.619 58.200 0.134 0.000 1.030 131 S CB 0.915 64.134 63.200 0.032 0.000 1.031 131 S HN 0.573 nan 8.310 nan 0.000 0.483 132 L N 4.920 126.222 121.223 0.133 0.000 2.280 132 L HA 0.481 4.820 4.340 -0.001 0.000 0.287 132 L C -0.441 176.528 176.870 0.164 0.000 1.023 132 L CA -0.682 54.230 54.840 0.120 0.000 0.819 132 L CB 1.057 43.167 42.059 0.084 0.000 1.212 132 L HN 0.727 nan 8.230 nan 0.000 0.420 133 F N 6.555 126.506 119.950 0.001 0.000 2.462 133 F HA 0.428 4.954 4.527 -0.001 0.000 0.360 133 F C 0.217 176.029 175.800 0.020 0.000 1.134 133 F CA -0.523 57.473 58.000 -0.006 0.000 1.148 133 F CB 0.262 39.230 39.000 -0.053 0.000 1.147 133 F HN 0.354 nan 8.300 nan 0.000 0.550 134 I N 1.958 122.316 120.570 -0.353 0.000 3.174 134 I HA 0.521 4.691 4.170 -0.001 0.000 0.313 134 I C -1.011 174.913 176.117 -0.322 0.000 1.155 134 I CA -1.266 59.850 61.300 -0.307 0.000 0.977 134 I CB 1.708 39.648 38.000 -0.100 0.000 1.248 134 I HN 0.196 nan 8.210 nan 0.000 0.453 135 D N 2.025 122.302 120.400 -0.205 0.000 2.357 135 D HA 0.261 4.900 4.640 -0.001 0.000 0.242 135 D C 0.228 176.472 176.300 -0.093 0.000 1.153 135 D CA -0.080 53.829 54.000 -0.152 0.000 0.918 135 D CB 1.480 42.204 40.800 -0.128 0.000 1.181 135 D HN 0.745 nan 8.370 nan 0.000 0.435 136 A N 1.403 124.178 122.820 -0.075 0.000 3.052 136 A HA 0.105 4.424 4.320 -0.001 0.000 0.266 136 A C -0.033 177.511 177.584 -0.066 0.000 1.855 136 A CA 0.016 52.024 52.037 -0.048 0.000 1.473 136 A CB -0.785 18.191 19.000 -0.040 0.000 1.038 136 A HN 0.428 nan 8.150 nan 0.000 0.619 137 D N -0.048 120.315 120.400 -0.061 0.000 2.549 137 D HA 0.303 4.942 4.640 -0.001 0.000 0.251 137 D C 0.911 177.167 176.300 -0.073 0.000 1.153 137 D CA -0.457 53.496 54.000 -0.078 0.000 0.861 137 D CB 0.959 41.719 40.800 -0.066 0.000 1.207 137 D HN 0.369 nan 8.370 nan 0.000 0.543 138 E N 2.061 122.156 120.200 -0.176 0.000 2.171 138 E HA -0.257 4.093 4.350 -0.001 0.000 0.197 138 E C 1.215 177.801 176.600 -0.023 0.000 0.997 138 E CA 0.877 57.123 56.400 -0.257 0.000 0.810 138 E CB 0.289 29.629 29.700 -0.599 0.000 0.738 138 E HN 0.662 nan 8.360 nan 0.000 0.467 139 E N 0.488 120.667 120.200 -0.035 0.000 2.047 139 E HA -0.205 4.144 4.350 -0.001 0.000 0.191 139 E C 2.083 178.702 176.600 0.032 0.000 0.987 139 E CA 0.765 57.169 56.400 0.008 0.000 0.799 139 E CB 0.206 29.898 29.700 -0.014 0.000 0.752 139 E HN 0.149 nan 8.360 nan 0.000 0.449 140 Q N 0.281 120.090 119.800 0.015 0.000 2.170 140 Q HA -0.122 4.217 4.340 -0.001 0.000 0.203 140 Q C 2.333 178.363 176.000 0.050 0.000 0.976 140 Q CA 0.980 56.794 55.803 0.019 0.000 0.858 140 Q CB -0.148 28.585 28.738 -0.009 0.000 0.907 140 Q HN 0.473 nan 8.270 nan 0.000 0.433 141 I N 0.589 121.215 120.570 0.094 0.000 2.252 141 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 141 I C 2.247 178.443 176.117 0.132 0.000 1.102 141 I CA 1.067 62.453 61.300 0.143 0.000 1.385 141 I CB -0.199 37.970 38.000 0.282 0.000 1.064 141 I HN 0.122 nan 8.210 nan 0.000 0.414 142 K N 1.046 121.556 120.400 0.182 0.000 2.063 142 K HA -0.161 4.159 4.320 -0.001 0.000 0.208 142 K C 2.308 178.940 176.600 0.054 0.000 1.048 142 K CA 1.563 57.919 56.287 0.116 0.000 0.928 142 K CB -0.315 32.271 32.500 0.144 0.000 0.713 142 K HN 0.312 nan 8.250 nan 0.000 0.442 143 A N 1.642 124.493 122.820 0.052 0.000 1.883 143 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 143 A C 2.403 180.003 177.584 0.025 0.000 1.186 143 A CA 2.009 54.065 52.037 0.031 0.000 0.624 143 A CB -0.775 18.241 19.000 0.027 0.000 0.822 143 A HN 0.352 nan 8.150 nan 0.000 0.444 144 A N -0.342 122.496 122.820 0.031 0.000 1.933 144 A HA 0.171 4.490 4.320 -0.001 0.000 0.218 144 A C 2.481 180.073 177.584 0.013 0.000 1.175 144 A CA 2.088 54.141 52.037 0.027 0.000 0.628 144 A CB -0.925 18.096 19.000 0.036 0.000 0.814 144 A HN 1.038 nan 8.150 nan 0.000 0.444 145 A N -0.469 122.351 122.820 0.000 0.000 1.873 145 A HA -0.159 4.160 4.320 -0.001 0.000 0.215 145 A C 2.089 179.663 177.584 -0.018 0.000 1.186 145 A CA 1.671 53.693 52.037 -0.025 0.000 0.616 145 A CB -0.517 18.450 19.000 -0.056 0.000 0.823 145 A HN 0.565 nan 8.150 nan 0.000 0.442 146 E N 0.085 120.281 120.200 -0.007 0.000 2.085 146 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 146 E C 1.846 178.446 176.600 -0.001 0.000 0.994 146 E CA 1.622 58.020 56.400 -0.004 0.000 0.801 146 E CB -0.203 29.500 29.700 0.005 0.000 0.743 146 E HN 0.272 nan 8.360 nan 0.000 0.453 147 V N -0.120 119.797 119.914 0.005 0.000 3.078 147 V HA -0.093 4.026 4.120 -0.001 0.000 0.265 147 V C 1.625 177.723 176.094 0.008 0.000 1.122 147 V CA 1.509 63.814 62.300 0.008 0.000 1.141 147 V CB -0.038 31.794 31.823 0.015 0.000 0.735 147 V HN 0.653 nan 8.190 nan 0.000 0.498 148 G N -0.874 107.928 108.800 0.004 0.000 2.195 148 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.224 148 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.224 148 G C 0.344 175.252 174.900 0.013 0.000 0.990 148 G CA 0.096 45.197 45.100 0.003 0.000 0.639 148 G HN 1.155 nan 8.290 nan 0.000 0.514 149 A N 1.231 124.066 122.820 0.026 0.000 2.520 149 A HA 0.586 4.905 4.320 -0.001 0.000 0.245 149 A C 0.063 177.679 177.584 0.053 0.000 1.072 149 A CA 0.121 52.191 52.037 0.055 0.000 0.761 149 A CB 0.491 19.532 19.000 0.070 0.000 1.004 149 A HN 0.197 nan 8.150 nan 0.000 0.499 150 P HA 0.069 nan 4.420 nan 0.000 0.227 150 P C -0.169 177.105 177.300 -0.044 0.000 1.161 150 P CA 0.887 64.010 63.100 0.039 0.000 0.788 150 P CB 0.177 31.952 31.700 0.124 0.000 0.822 151 F N 0.542 120.492 119.950 0.001 0.000 2.577 151 F HA 0.494 5.020 4.527 -0.001 0.000 0.318 151 F C 0.643 176.452 175.800 0.015 0.000 1.065 151 F CA -1.267 56.733 58.000 -0.000 0.000 0.929 151 F CB 1.749 40.754 39.000 0.009 0.000 1.237 151 F HN -0.288 nan 8.300 nan 0.000 0.468 152 I N -0.948 119.761 120.570 0.233 0.000 2.934 152 I HA 0.706 4.875 4.170 -0.001 0.000 0.306 152 I C -1.441 174.791 176.117 0.191 0.000 1.110 152 I CA -0.813 60.584 61.300 0.162 0.000 1.019 152 I CB 2.427 40.480 38.000 0.089 0.000 1.227 152 I HN 0.638 nan 8.210 nan 0.000 0.434 153 E N 4.786 125.097 120.200 0.185 0.000 2.216 153 E HA 0.515 4.864 4.350 -0.001 0.000 0.260 153 E C -1.496 175.217 176.600 0.189 0.000 0.880 153 E CA -0.712 55.823 56.400 0.224 0.000 0.765 153 E CB 1.840 31.717 29.700 0.296 0.000 1.174 153 E HN 0.682 nan 8.360 nan 0.000 0.417 154 I N 3.817 124.468 120.570 0.134 0.000 2.441 154 I HA 0.080 4.250 4.170 -0.001 0.000 0.287 154 I C 0.461 176.662 176.117 0.140 0.000 1.049 154 I CA -0.348 60.989 61.300 0.061 0.000 1.381 154 I CB 0.665 38.697 38.000 0.053 0.000 1.409 154 I HN 0.602 nan 8.210 nan 0.000 0.523 155 H N 5.050 124.019 119.070 -0.169 0.000 3.017 155 H HA 0.052 4.608 4.556 -0.001 0.000 0.276 155 H C 0.915 176.299 175.328 0.093 0.000 1.062 155 H CA -0.419 55.589 56.048 -0.068 0.000 1.486 155 H CB 0.755 30.258 29.762 -0.433 0.000 1.507 155 H HN 0.740 nan 8.280 nan 0.000 0.508 156 T N 0.646 115.516 114.554 0.528 0.000 3.144 156 T HA 0.086 4.435 4.350 -0.001 0.000 0.249 156 T C 2.069 177.053 174.700 0.473 0.000 1.089 156 T CA 0.103 62.446 62.100 0.404 0.000 0.989 156 T CB 0.314 69.381 68.868 0.331 0.000 0.992 156 T HN 0.673 nan 8.240 nan 0.000 0.540 157 G N 1.250 110.437 108.800 0.645 0.000 2.491 157 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 157 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 157 G C 1.721 176.717 174.900 0.161 0.000 1.180 157 G CA 1.116 46.486 45.100 0.451 0.000 0.774 157 G HN 0.620 nan 8.290 nan 0.000 0.562 158 C N -0.658 118.642 119.300 -0.001 0.000 2.413 158 C HA -0.088 4.371 4.460 -0.001 0.000 0.276 158 C C 2.458 177.497 174.990 0.081 0.000 1.236 158 C CA 0.810 59.830 59.018 0.003 0.000 1.735 158 C CB -1.269 26.444 27.740 -0.046 0.000 2.031 158 C HN 0.589 nan 8.230 nan 0.000 0.474 159 Y N 2.258 122.573 120.300 0.025 0.000 2.145 159 Y HA -0.150 4.399 4.550 -0.001 0.000 0.286 159 Y C 2.432 178.368 175.900 0.060 0.000 1.145 159 Y CA 1.732 59.856 58.100 0.041 0.000 1.148 159 Y CB -0.528 37.963 38.460 0.051 0.000 0.981 159 Y HN 0.205 nan 8.280 nan 0.000 0.507 160 A N -0.079 122.717 122.820 -0.041 0.000 2.019 160 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 160 A C 1.478 179.006 177.584 -0.094 0.000 1.164 160 A CA 1.873 53.836 52.037 -0.124 0.000 0.644 160 A CB -0.531 18.536 19.000 0.112 0.000 0.805 160 A HN 0.600 nan 8.150 nan 0.000 0.449 161 D N -0.207 120.176 120.400 -0.028 0.000 2.349 161 D HA 0.323 4.963 4.640 -0.001 0.000 0.214 161 D C 0.729 177.006 176.300 -0.038 0.000 1.063 161 D CA 0.593 54.585 54.000 -0.014 0.000 0.847 161 D CB -0.154 40.663 40.800 0.027 0.000 0.933 161 D HN 0.408 nan 8.370 nan 0.000 0.513 162 A N 0.970 123.746 122.820 -0.073 0.000 2.584 162 A HA -0.085 4.235 4.320 -0.001 0.000 0.239 162 A C 1.220 178.775 177.584 -0.049 0.000 1.043 162 A CA 0.387 52.390 52.037 -0.057 0.000 0.756 162 A CB 0.325 19.279 19.000 -0.076 0.000 0.963 162 A HN 0.007 nan 8.150 nan 0.000 0.511 163 K N 0.266 120.649 120.400 -0.028 0.000 2.400 163 K HA 0.061 4.380 4.320 -0.001 0.000 0.194 163 K C 0.545 177.133 176.600 -0.021 0.000 1.033 163 K CA 1.207 57.481 56.287 -0.022 0.000 1.021 163 K CB 0.248 32.740 32.500 -0.014 0.000 0.808 163 K HN 0.918 nan 8.250 nan 0.000 0.505 164 T N -2.903 111.639 114.554 -0.019 0.000 2.896 164 T HA 0.214 4.564 4.350 -0.001 0.000 0.297 164 T C 0.122 174.815 174.700 -0.010 0.000 1.108 164 T CA -0.967 61.125 62.100 -0.013 0.000 1.004 164 T CB 1.793 70.657 68.868 -0.006 0.000 1.159 164 T HN -0.242 nan 8.240 nan 0.000 0.499 165 D N 1.194 121.591 120.400 -0.005 0.000 2.116 165 D HA -0.124 4.516 4.640 -0.001 0.000 0.193 165 D C 2.387 178.697 176.300 0.015 0.000 0.998 165 D CA 1.991 55.994 54.000 0.004 0.000 0.836 165 D CB -0.749 40.056 40.800 0.009 0.000 0.951 165 D HN 0.776 nan 8.370 nan 0.000 0.449 166 A N 1.069 123.896 122.820 0.012 0.000 1.873 166 A HA -0.273 4.047 4.320 -0.001 0.000 0.218 166 A C 2.145 179.742 177.584 0.021 0.000 1.193 166 A CA 2.034 54.080 52.037 0.016 0.000 0.629 166 A CB -0.782 18.224 19.000 0.010 0.000 0.826 166 A HN 0.270 nan 8.150 nan 0.000 0.447 167 E N -0.875 119.332 120.200 0.013 0.000 2.097 167 E HA -0.297 4.052 4.350 -0.001 0.000 0.196 167 E C 2.282 178.901 176.600 0.032 0.000 1.000 167 E CA 1.604 58.013 56.400 0.014 0.000 0.804 167 E CB -0.142 29.559 29.700 0.001 0.000 0.740 167 E HN 0.788 nan 8.360 nan 0.000 0.454 168 Q N -0.229 119.587 119.800 0.027 0.000 2.046 168 Q HA -0.165 4.174 4.340 -0.001 0.000 0.200 168 Q C 2.081 178.168 176.000 0.146 0.000 0.975 168 Q CA 1.387 57.223 55.803 0.056 0.000 0.836 168 Q CB -0.153 28.580 28.738 -0.009 0.000 0.896 168 Q HN 0.295 nan 8.270 nan 0.000 0.428 169 A N 0.762 123.640 122.820 0.097 0.000 1.940 169 A HA -0.278 4.042 4.320 -0.001 0.000 0.219 169 A C 1.980 179.610 177.584 0.078 0.000 1.176 169 A CA 1.745 53.837 52.037 0.092 0.000 0.631 169 A CB -0.731 18.303 19.000 0.057 0.000 0.814 169 A HN 0.606 nan 8.150 nan 0.000 0.446 170 Q N -0.725 119.112 119.800 0.063 0.000 2.020 170 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 170 Q C 1.868 177.902 176.000 0.055 0.000 0.982 170 Q CA 1.676 57.506 55.803 0.044 0.000 0.838 170 Q CB -0.132 28.624 28.738 0.030 0.000 0.899 170 Q HN 0.634 nan 8.270 nan 0.000 0.423 171 E N 0.714 120.971 120.200 0.097 0.000 2.106 171 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 171 E C 2.104 178.761 176.600 0.096 0.000 0.984 171 E CA 0.542 57.012 56.400 0.117 0.000 0.806 171 E CB -0.326 29.489 29.700 0.191 0.000 0.750 171 E HN 0.429 nan 8.360 nan 0.000 0.458 172 L N 0.660 121.961 121.223 0.130 0.000 1.970 172 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 172 L C 2.388 179.234 176.870 -0.040 0.000 1.071 172 L CA 1.700 56.515 54.840 -0.041 0.000 0.751 172 L CB -0.521 41.559 42.059 0.034 0.000 0.889 172 L HN 0.081 nan 8.230 nan 0.000 0.432 173 A N 0.056 122.878 122.820 0.003 0.000 1.884 173 A HA -0.331 3.989 4.320 -0.001 0.000 0.219 173 A C 2.363 179.938 177.584 -0.016 0.000 1.197 173 A CA 2.299 54.333 52.037 -0.005 0.000 0.637 173 A CB -0.814 18.189 19.000 0.006 0.000 0.827 173 A HN 0.535 nan 8.150 nan 0.000 0.450 174 R N -0.452 120.041 120.500 -0.013 0.000 2.120 174 R HA -0.074 4.266 4.340 -0.001 0.000 0.234 174 R C 1.858 178.140 176.300 -0.030 0.000 1.123 174 R CA 1.637 57.722 56.100 -0.025 0.000 0.975 174 R CB -0.350 29.937 30.300 -0.021 0.000 0.866 174 R HN 0.609 nan 8.270 nan 0.000 0.446 175 I N 0.208 120.756 120.570 -0.037 0.000 2.333 175 I HA -0.131 4.038 4.170 -0.001 0.000 0.246 175 I C 2.527 178.625 176.117 -0.032 0.000 1.106 175 I CA 0.915 62.189 61.300 -0.044 0.000 1.411 175 I CB -0.359 37.586 38.000 -0.091 0.000 1.082 175 I HN 0.248 nan 8.210 nan 0.000 0.420 176 A N 1.399 124.195 122.820 -0.040 0.000 1.883 176 A HA -0.290 4.029 4.320 -0.001 0.000 0.217 176 A C 2.623 180.210 177.584 0.004 0.000 1.186 176 A CA 2.795 54.819 52.037 -0.022 0.000 0.624 176 A CB -1.030 17.956 19.000 -0.024 0.000 0.822 176 A HN 0.361 nan 8.150 nan 0.000 0.444 177 K N -0.566 119.835 120.400 0.002 0.000 2.032 177 K HA 0.100 4.420 4.320 -0.001 0.000 0.209 177 K C 2.407 179.038 176.600 0.050 0.000 1.048 177 K CA 2.132 58.429 56.287 0.016 0.000 0.927 177 K CB -1.510 30.982 32.500 -0.014 0.000 0.712 177 K HN 1.011 nan 8.250 nan 0.000 0.441 178 A N 0.939 123.775 122.820 0.027 0.000 1.933 178 A HA 0.241 4.561 4.320 -0.001 0.000 0.218 178 A C 2.775 180.435 177.584 0.127 0.000 1.175 178 A CA 2.083 54.162 52.037 0.071 0.000 0.628 178 A CB -0.783 18.229 19.000 0.020 0.000 0.814 178 A HN 0.916 nan 8.150 nan 0.000 0.444 179 A N -1.034 121.828 122.820 0.070 0.000 1.898 179 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 179 A C 2.313 179.932 177.584 0.059 0.000 1.181 179 A CA 2.244 54.315 52.037 0.056 0.000 0.620 179 A CB -1.217 17.799 19.000 0.028 0.000 0.819 179 A HN 0.416 nan 8.150 nan 0.000 0.442 180 T N -0.800 113.796 114.554 0.069 0.000 2.746 180 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 180 T C 1.618 176.368 174.700 0.083 0.000 1.039 180 T CA 1.534 63.670 62.100 0.059 0.000 1.142 180 T CB -0.397 68.507 68.868 0.059 0.000 0.866 180 T HN 0.466 nan 8.240 nan 0.000 0.444 181 F N 2.338 122.276 119.950 -0.020 0.000 2.095 181 F HA -0.047 4.479 4.527 -0.001 0.000 0.298 181 F C 2.460 178.245 175.800 -0.024 0.000 1.104 181 F CA 1.120 59.107 58.000 -0.021 0.000 1.232 181 F CB -0.782 38.206 39.000 -0.020 0.000 0.987 181 F HN 0.141 nan 8.300 nan 0.000 0.475 182 A N 0.595 123.436 122.820 0.035 0.000 1.883 182 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 182 A C 2.441 179.934 177.584 -0.152 0.000 1.186 182 A CA 2.183 54.173 52.037 -0.079 0.000 0.624 182 A CB -1.698 17.318 19.000 0.028 0.000 0.822 182 A HN 0.561 nan 8.150 nan 0.000 0.444 183 A N 0.289 123.052 122.820 -0.095 0.000 1.940 183 A HA -0.136 4.184 4.320 -0.001 0.000 0.219 183 A C 2.485 179.989 177.584 -0.133 0.000 1.176 183 A CA 2.495 54.471 52.037 -0.103 0.000 0.631 183 A CB -1.060 17.905 19.000 -0.059 0.000 0.814 183 A HN 1.155 nan 8.150 nan 0.000 0.446 184 S N -1.041 114.562 115.700 -0.163 0.000 2.442 184 S HA -0.031 4.439 4.470 -0.001 0.000 0.236 184 S C 1.186 175.657 174.600 -0.216 0.000 1.007 184 S CA 1.293 59.389 58.200 -0.173 0.000 0.965 184 S CB -0.282 62.812 63.200 -0.176 0.000 0.773 184 S HN 0.204 nan 8.310 nan 0.000 0.504 185 L N 1.396 122.449 121.223 -0.283 0.000 2.628 185 L HA 0.449 4.789 4.340 -0.001 0.000 0.229 185 L C 1.809 178.578 176.870 -0.169 0.000 1.137 185 L CA 0.565 55.254 54.840 -0.251 0.000 0.909 185 L CB -0.668 41.194 42.059 -0.328 0.000 1.137 185 L HN 0.581 nan 8.230 nan 0.000 0.470 186 G N -0.735 107.974 108.800 -0.152 0.000 2.176 186 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.253 186 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.253 186 G C 0.347 175.154 174.900 -0.156 0.000 0.979 186 G CA 0.087 45.107 45.100 -0.133 0.000 0.641 186 G HN 0.277 nan 8.290 nan 0.000 0.530 187 L N 0.351 121.476 121.223 -0.163 0.000 2.375 187 L HA 0.507 4.846 4.340 -0.001 0.000 0.271 187 L C 0.857 177.573 176.870 -0.257 0.000 1.107 187 L CA -0.618 54.109 54.840 -0.189 0.000 0.806 187 L CB 1.013 42.998 42.059 -0.122 0.000 1.146 187 L HN 0.014 nan 8.230 nan 0.000 0.447 188 K N 1.577 121.697 120.400 -0.467 0.000 2.118 188 K HA 0.574 4.894 4.320 -0.001 0.000 0.267 188 K C -0.856 175.565 176.600 -0.299 0.000 0.991 188 K CA -0.521 55.417 56.287 -0.582 0.000 0.916 188 K CB 2.169 33.845 32.500 -1.373 0.000 1.041 188 K HN 0.376 nan 8.250 nan 0.000 0.455 189 V N 1.756 121.634 119.914 -0.060 0.000 2.638 189 V HA 0.485 4.604 4.120 -0.001 0.000 0.306 189 V C -1.318 174.891 176.094 0.192 0.000 1.052 189 V CA -0.693 61.664 62.300 0.095 0.000 0.885 189 V CB 1.730 33.583 31.823 0.050 0.000 0.999 189 V HN 0.706 nan 8.190 nan 0.000 0.424 190 N N 3.294 122.125 118.700 0.218 0.000 2.563 190 N HA 0.957 5.697 4.740 -0.001 0.000 0.288 190 N C -0.471 175.117 175.510 0.130 0.000 1.246 190 N CA 0.069 53.222 53.050 0.172 0.000 0.946 190 N CB 2.054 40.623 38.487 0.137 0.000 1.213 190 N HN 1.218 nan 8.380 nan 0.000 0.578 191 A N -1.227 121.656 122.820 0.106 0.000 2.587 191 A HA 0.896 5.216 4.320 -0.001 0.000 0.293 191 A C -0.563 177.097 177.584 0.127 0.000 1.087 191 A CA -0.145 51.965 52.037 0.122 0.000 0.692 191 A CB 1.641 20.683 19.000 0.071 0.000 1.291 191 A HN 0.799 nan 8.150 nan 0.000 0.407 192 G N -0.035 108.888 108.800 0.205 0.000 2.338 192 G HA2 0.605 4.565 3.960 -0.001 0.000 0.295 192 G HA3 0.605 4.565 3.960 -0.001 0.000 0.295 192 G C -1.048 174.031 174.900 0.298 0.000 1.461 192 G CA 0.345 45.546 45.100 0.169 0.000 0.817 192 G HN 2.328 nan 8.290 nan 0.000 0.556 193 H N -1.047 118.068 119.070 0.075 0.000 5.610 193 H HA 0.086 4.641 4.556 -0.001 0.000 0.721 193 H C 1.029 176.459 175.328 0.170 0.000 1.623 193 H CA 1.803 57.897 56.048 0.077 0.000 1.265 193 H CB -0.861 28.927 29.762 0.044 0.000 3.661 193 H HN 2.731 nan 8.280 nan 0.000 0.587 194 G N 3.663 112.381 108.800 -0.136 0.000 2.184 194 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.264 194 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.264 194 G C 0.584 175.541 174.900 0.095 0.000 0.975 194 G CA 0.322 45.449 45.100 0.045 0.000 0.642 194 G HN 0.542 nan 8.290 nan 0.000 0.536 195 L N 1.725 122.995 121.223 0.078 0.000 2.455 195 L HA 0.507 4.846 4.340 -0.001 0.000 0.272 195 L C 1.271 178.143 176.870 0.003 0.000 1.174 195 L CA 0.671 55.555 54.840 0.073 0.000 0.869 195 L CB 0.732 42.814 42.059 0.038 0.000 1.130 195 L HN 0.464 nan 8.230 nan 0.000 0.474 196 T N -1.761 112.800 114.554 0.011 0.000 2.888 196 T HA 0.333 4.682 4.350 -0.001 0.000 0.288 196 T C 0.839 175.472 174.700 -0.110 0.000 1.063 196 T CA -0.625 61.467 62.100 -0.014 0.000 1.010 196 T CB 0.728 69.671 68.868 0.125 0.000 1.214 196 T HN 0.339 nan 8.240 nan 0.000 0.533 197 Y N -0.224 120.072 120.300 -0.007 0.000 2.333 197 Y HA -0.017 4.532 4.550 -0.001 0.000 0.290 197 Y C 2.382 178.165 175.900 -0.195 0.000 1.144 197 Y CA 1.613 59.637 58.100 -0.128 0.000 1.228 197 Y CB -0.586 37.737 38.460 -0.227 0.000 0.985 197 Y HN 0.791 nan 8.280 nan 0.000 0.542 198 H N -1.649 117.507 119.070 0.144 0.000 2.592 198 H HA 0.092 4.647 4.556 -0.001 0.000 0.265 198 H C 1.346 176.721 175.328 0.078 0.000 0.955 198 H CA 0.763 56.870 56.048 0.099 0.000 1.175 198 H CB 0.086 29.896 29.762 0.080 0.000 1.433 198 H HN 0.506 nan 8.280 nan 0.000 0.537 199 N N -0.297 118.507 118.700 0.173 0.000 2.171 199 N HA -0.024 4.715 4.740 -0.001 0.000 0.212 199 N C 1.206 176.863 175.510 0.244 0.000 1.184 199 N CA 0.200 53.367 53.050 0.195 0.000 0.888 199 N CB 0.401 38.943 38.487 0.092 0.000 1.038 199 N HN 0.060 nan 8.380 nan 0.000 0.517 200 V N 1.667 121.652 119.914 0.119 0.000 2.548 200 V HA -0.113 4.007 4.120 -0.001 0.000 0.249 200 V C 2.161 178.282 176.094 0.046 0.000 1.055 200 V CA 1.595 63.934 62.300 0.064 0.000 1.065 200 V CB -0.452 31.348 31.823 -0.038 0.000 0.681 200 V HN 0.215 nan 8.190 nan 0.000 0.462 201 K N 0.182 120.612 120.400 0.051 0.000 2.063 201 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 201 K C 2.239 178.858 176.600 0.031 0.000 1.048 201 K CA 1.535 57.843 56.287 0.034 0.000 0.928 201 K CB -0.431 32.094 32.500 0.041 0.000 0.713 201 K HN 0.580 nan 8.250 nan 0.000 0.442 202 A N 1.355 124.210 122.820 0.059 0.000 1.930 202 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 202 A C 2.005 179.556 177.584 -0.055 0.000 1.175 202 A CA 1.113 53.165 52.037 0.026 0.000 0.627 202 A CB -0.319 18.732 19.000 0.086 0.000 0.815 202 A HN 0.102 nan 8.150 nan 0.000 0.443 203 I N -0.233 120.288 120.570 -0.082 0.000 2.286 203 I HA -0.153 4.017 4.170 -0.001 0.000 0.245 203 I C 2.902 178.983 176.117 -0.060 0.000 1.104 203 I CA 1.314 62.533 61.300 -0.134 0.000 1.397 203 I CB -1.559 36.358 38.000 -0.140 0.000 1.072 203 I HN 0.350 nan 8.210 nan 0.000 0.417 204 A N 1.076 123.878 122.820 -0.031 0.000 1.933 204 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 204 A C 2.521 180.094 177.584 -0.018 0.000 1.175 204 A CA 1.781 53.804 52.037 -0.023 0.000 0.628 204 A CB -0.671 18.318 19.000 -0.019 0.000 0.814 204 A HN 0.403 nan 8.150 nan 0.000 0.444 205 A N -0.325 122.486 122.820 -0.016 0.000 2.070 205 A HA 0.086 4.406 4.320 -0.001 0.000 0.220 205 A C 1.037 178.614 177.584 -0.013 0.000 1.159 205 A CA 0.436 52.467 52.037 -0.010 0.000 0.656 205 A CB -0.620 18.377 19.000 -0.004 0.000 0.800 205 A HN 0.490 nan 8.150 nan 0.000 0.453 206 I N 0.999 121.555 120.570 -0.023 0.000 2.664 206 I HA 0.008 4.178 4.170 -0.001 0.000 0.284 206 I C -1.358 174.756 176.117 -0.006 0.000 1.154 206 I CA -1.271 60.018 61.300 -0.018 0.000 1.402 206 I CB 0.990 38.971 38.000 -0.031 0.000 1.395 206 I HN 0.120 nan 8.210 nan 0.000 0.545 207 P HA -0.164 nan 4.420 nan 0.000 0.216 207 P C 0.925 178.233 177.300 0.014 0.000 1.150 207 P CA 1.236 64.340 63.100 0.006 0.000 0.837 207 P CB 0.203 31.906 31.700 0.005 0.000 0.786 208 E N -1.451 118.757 120.200 0.015 0.000 2.347 208 E HA -0.023 4.326 4.350 -0.001 0.000 0.196 208 E C 0.558 177.186 176.600 0.047 0.000 1.008 208 E CA 0.453 56.867 56.400 0.022 0.000 0.852 208 E CB -0.663 29.045 29.700 0.013 0.000 0.783 208 E HN 0.180 nan 8.360 nan 0.000 0.505 209 M N 0.884 120.509 119.600 0.042 0.000 2.269 209 M HA -0.042 4.438 4.480 -0.001 0.000 0.350 209 M C 1.216 177.571 176.300 0.092 0.000 1.429 209 M CA 0.845 56.182 55.300 0.062 0.000 1.063 209 M CB 0.139 32.754 32.600 0.025 0.000 1.841 209 M HN 0.177 nan 8.290 nan 0.000 0.455 210 H N 2.151 121.252 119.070 0.053 0.000 2.388 210 H HA 0.237 4.793 4.556 -0.001 0.000 0.304 210 H C -0.231 175.129 175.328 0.053 0.000 1.049 210 H CA 0.846 56.941 56.048 0.080 0.000 1.371 210 H CB 0.979 30.847 29.762 0.177 0.000 1.436 210 H HN 0.750 nan 8.280 nan 0.000 0.544 211 E N 0.445 120.663 120.200 0.031 0.000 2.343 211 E HA 0.342 4.692 4.350 -0.001 0.000 0.278 211 E C -1.547 175.037 176.600 -0.028 0.000 0.910 211 E CA -0.575 55.780 56.400 -0.074 0.000 0.757 211 E CB 2.111 31.755 29.700 -0.094 0.000 1.218 211 E HN 0.189 nan 8.360 nan 0.000 0.435 212 L N 3.416 124.607 121.223 -0.053 0.000 2.295 212 L HA 0.484 4.824 4.340 -0.001 0.000 0.285 212 L C -0.340 176.493 176.870 -0.061 0.000 1.035 212 L CA -1.017 53.802 54.840 -0.036 0.000 0.806 212 L CB 1.324 43.361 42.059 -0.037 0.000 1.214 212 L HN 0.432 nan 8.230 nan 0.000 0.426 213 N N 5.062 123.729 118.700 -0.054 0.000 2.457 213 N HA 0.545 5.285 4.740 -0.001 0.000 0.250 213 N C -0.830 174.631 175.510 -0.082 0.000 0.982 213 N CA -0.151 52.847 53.050 -0.086 0.000 0.941 213 N CB 1.922 40.342 38.487 -0.111 0.000 1.120 213 N HN 0.459 nan 8.380 nan 0.000 0.505 214 I N 0.181 120.696 120.570 -0.093 0.000 2.545 214 I HA 0.455 4.624 4.170 -0.001 0.000 0.292 214 I C 0.979 177.037 176.117 -0.099 0.000 1.040 214 I CA -0.674 60.570 61.300 -0.094 0.000 1.068 214 I CB 2.324 40.261 38.000 -0.105 0.000 1.251 214 I HN 0.481 nan 8.210 nan 0.000 0.424 215 G N 2.414 111.157 108.800 -0.094 0.000 2.467 215 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.178 215 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.178 215 G C 1.221 176.126 174.900 0.007 0.000 1.461 215 G CA 0.155 45.200 45.100 -0.092 0.000 0.675 215 G HN 0.687 nan 8.290 nan 0.000 0.659 216 H N 1.115 120.168 119.070 -0.029 0.000 2.321 216 H HA -0.183 4.373 4.556 -0.001 0.000 0.295 216 H C 2.714 178.102 175.328 0.099 0.000 1.102 216 H CA 2.003 58.138 56.048 0.145 0.000 1.266 216 H CB -0.013 29.858 29.762 0.181 0.000 1.363 216 H HN 0.298 nan 8.280 nan 0.000 0.492 217 A N 0.929 123.781 122.820 0.054 0.000 1.902 217 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 217 A C 2.706 180.368 177.584 0.129 0.000 1.181 217 A CA 1.446 53.515 52.037 0.054 0.000 0.623 217 A CB -0.695 18.343 19.000 0.063 0.000 0.818 217 A HN 0.451 nan 8.150 nan 0.000 0.443 218 I N 0.128 120.743 120.570 0.076 0.000 2.142 218 I HA -0.234 3.936 4.170 -0.001 0.000 0.240 218 I C 2.116 178.280 176.117 0.079 0.000 1.078 218 I CA 0.989 62.369 61.300 0.135 0.000 1.343 218 I CB -0.338 37.689 38.000 0.045 0.000 1.046 218 I HN 0.241 nan 8.210 nan 0.000 0.405 219 I N 1.066 121.648 120.570 0.020 0.000 2.286 219 I HA -0.180 3.990 4.170 -0.001 0.000 0.248 219 I C 2.714 178.805 176.117 -0.044 0.000 1.115 219 I CA 1.697 62.999 61.300 0.004 0.000 1.392 219 I CB -2.204 35.820 38.000 0.039 0.000 1.065 219 I HN 0.251 nan 8.210 nan 0.000 0.418 220 G N 0.883 109.607 108.800 -0.126 0.000 2.422 220 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.218 220 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.218 220 G C 1.898 176.762 174.900 -0.060 0.000 1.146 220 G CA 0.961 45.971 45.100 -0.151 0.000 0.769 220 G HN 0.275 nan 8.290 nan 0.000 0.547 221 R N 1.032 121.523 120.500 -0.015 0.000 2.073 221 R HA 0.244 4.584 4.340 -0.001 0.000 0.229 221 R C 2.760 179.028 176.300 -0.052 0.000 1.120 221 R CA 1.664 57.723 56.100 -0.068 0.000 0.967 221 R CB -0.942 29.272 30.300 -0.143 0.000 0.862 221 R HN 0.189 nan 8.270 nan 0.000 0.436 222 A N 0.632 123.445 122.820 -0.011 0.000 1.917 222 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 222 A C 2.270 179.846 177.584 -0.012 0.000 1.182 222 A CA 2.285 54.319 52.037 -0.005 0.000 0.633 222 A CB -1.237 17.773 19.000 0.015 0.000 0.819 222 A HN 0.353 nan 8.150 nan 0.000 0.448 223 V N -2.928 116.978 119.914 -0.014 0.000 2.568 223 V HA -0.284 3.835 4.120 -0.001 0.000 0.253 223 V C 2.206 178.289 176.094 -0.017 0.000 1.072 223 V CA 2.096 64.390 62.300 -0.010 0.000 1.084 223 V CB -0.972 30.845 31.823 -0.009 0.000 0.676 223 V HN 0.457 nan 8.190 nan 0.000 0.469 224 M N 1.934 121.516 119.600 -0.030 0.000 2.240 224 M HA 0.028 4.507 4.480 -0.001 0.000 0.257 224 M C 2.456 178.734 176.300 -0.036 0.000 1.107 224 M CA 2.395 57.674 55.300 -0.035 0.000 1.169 224 M CB -1.682 30.889 32.600 -0.048 0.000 1.307 224 M HN 0.672 nan 8.290 nan 0.000 0.447 225 T N -1.738 112.788 114.554 -0.047 0.000 3.081 225 T HA 0.422 4.772 4.350 -0.001 0.000 0.250 225 T C 0.854 175.537 174.700 -0.027 0.000 1.100 225 T CA 0.525 62.598 62.100 -0.045 0.000 1.038 225 T CB -0.266 68.561 68.868 -0.069 0.000 0.962 225 T HN 0.653 nan 8.240 nan 0.000 0.516 226 G N 0.665 109.454 108.800 -0.018 0.000 2.785 226 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.686 226 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.686 226 G C 0.179 175.081 174.900 0.004 0.000 1.155 226 G CA -0.237 44.860 45.100 -0.005 0.000 0.760 226 G HN 0.311 nan 8.290 nan 0.000 0.624 227 L N 1.030 122.262 121.223 0.015 0.000 2.043 227 L HA -0.130 4.209 4.340 -0.001 0.000 0.212 227 L C 3.014 179.901 176.870 0.028 0.000 1.075 227 L CA 2.771 57.627 54.840 0.026 0.000 0.752 227 L CB -0.265 41.812 42.059 0.030 0.000 0.891 227 L HN 0.888 nan 8.230 nan 0.000 0.432 228 K N -0.064 120.350 120.400 0.023 0.000 1.991 228 K HA -0.237 4.082 4.320 -0.001 0.000 0.212 228 K C 1.621 178.235 176.600 0.024 0.000 1.049 228 K CA 2.159 58.460 56.287 0.024 0.000 0.932 228 K CB -0.069 32.442 32.500 0.018 0.000 0.717 228 K HN 0.293 nan 8.250 nan 0.000 0.441 229 D N 0.197 120.606 120.400 0.014 0.000 2.178 229 D HA -0.112 4.528 4.640 -0.001 0.000 0.202 229 D C 1.767 178.084 176.300 0.028 0.000 0.974 229 D CA 1.213 55.219 54.000 0.010 0.000 0.841 229 D CB -0.168 40.624 40.800 -0.012 0.000 0.953 229 D HN 0.411 nan 8.370 nan 0.000 0.478 230 A N 0.658 123.501 122.820 0.037 0.000 1.898 230 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 230 A C 2.518 180.209 177.584 0.178 0.000 1.181 230 A CA 1.008 53.107 52.037 0.103 0.000 0.620 230 A CB -0.647 18.409 19.000 0.093 0.000 0.819 230 A HN 0.134 nan 8.150 nan 0.000 0.442 231 V N -0.091 119.880 119.914 0.094 0.000 2.307 231 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 231 V C 3.079 179.206 176.094 0.056 0.000 1.045 231 V CA 1.874 64.211 62.300 0.062 0.000 1.024 231 V CB -1.300 30.543 31.823 0.032 0.000 0.651 231 V HN 0.605 nan 8.190 nan 0.000 0.449 232 A N 0.011 122.861 122.820 0.050 0.000 1.892 232 A HA -0.320 4.000 4.320 -0.001 0.000 0.218 232 A C 2.201 179.817 177.584 0.054 0.000 1.188 232 A CA 2.366 54.427 52.037 0.039 0.000 0.631 232 A CB -0.596 18.421 19.000 0.028 0.000 0.822 232 A HN 0.604 nan 8.150 nan 0.000 0.447 233 E N -1.048 119.207 120.200 0.091 0.000 2.077 233 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 233 E C 1.906 178.601 176.600 0.157 0.000 0.989 233 E CA 1.826 58.304 56.400 0.130 0.000 0.800 233 E CB -0.285 29.513 29.700 0.162 0.000 0.746 233 E HN 0.488 nan 8.360 nan 0.000 0.452 234 M N 0.448 120.143 119.600 0.159 0.000 2.086 234 M HA -0.084 4.396 4.480 -0.001 0.000 0.261 234 M C 1.961 178.238 176.300 -0.037 0.000 1.067 234 M CA 1.755 57.030 55.300 -0.041 0.000 1.116 234 M CB -0.291 32.204 32.600 -0.175 0.000 1.348 234 M HN -0.055 nan 8.290 nan 0.000 0.407 235 K N -0.006 120.387 120.400 -0.012 0.000 2.026 235 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 235 K C 2.216 178.812 176.600 -0.007 0.000 1.048 235 K CA 1.889 58.166 56.287 -0.017 0.000 0.929 235 K CB -0.510 31.984 32.500 -0.009 0.000 0.713 235 K HN 0.429 nan 8.250 nan 0.000 0.439 236 R N 0.172 120.678 120.500 0.010 0.000 2.083 236 R HA -0.122 4.217 4.340 -0.001 0.000 0.237 236 R C 2.206 178.510 176.300 0.008 0.000 1.137 236 R CA 1.861 57.968 56.100 0.011 0.000 0.951 236 R CB -0.426 29.887 30.300 0.021 0.000 0.851 236 R HN 0.242 nan 8.270 nan 0.000 0.434 237 L N 0.096 121.326 121.223 0.011 0.000 2.083 237 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 237 L C 2.681 179.546 176.870 -0.008 0.000 1.083 237 L CA 1.466 56.309 54.840 0.005 0.000 0.752 237 L CB -0.358 41.703 42.059 0.003 0.000 0.899 237 L HN 0.334 nan 8.230 nan 0.000 0.433 238 M N -0.575 119.012 119.600 -0.022 0.000 2.086 238 M HA -0.229 4.251 4.480 -0.001 0.000 0.261 238 M C 2.290 178.580 176.300 -0.016 0.000 1.067 238 M CA 1.824 57.109 55.300 -0.025 0.000 1.116 238 M CB -0.356 32.221 32.600 -0.038 0.000 1.348 238 M HN 0.188 nan 8.290 nan 0.000 0.407 239 L N -0.325 120.890 121.223 -0.013 0.000 2.131 239 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 239 L C 2.277 179.146 176.870 -0.003 0.000 1.092 239 L CA 1.203 56.037 54.840 -0.009 0.000 0.759 239 L CB -0.581 41.474 42.059 -0.007 0.000 0.903 239 L HN 0.361 nan 8.230 nan 0.000 0.435 240 E N 0.108 120.309 120.200 0.001 0.000 2.110 240 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 240 E C 2.287 178.891 176.600 0.006 0.000 0.988 240 E CA 1.134 57.537 56.400 0.005 0.000 0.804 240 E CB -0.148 29.558 29.700 0.009 0.000 0.745 240 E HN 0.509 nan 8.360 nan 0.000 0.458 241 A N 1.269 124.091 122.820 0.004 0.000 1.972 241 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 241 A C 1.905 179.491 177.584 0.002 0.000 1.169 241 A CA 1.031 53.071 52.037 0.005 0.000 0.635 241 A CB -0.148 18.854 19.000 0.003 0.000 0.810 241 A HN 0.028 nan 8.150 nan 0.000 0.446 242 R N -0.343 120.156 120.500 -0.001 0.000 2.317 242 R HA 0.115 4.454 4.340 -0.001 0.000 0.208 242 R C 0.942 177.242 176.300 0.001 0.000 0.914 242 R CA 0.636 56.735 56.100 -0.001 0.000 1.060 242 R CB -0.160 30.137 30.300 -0.006 0.000 1.015 242 R HN 0.439 nan 8.270 nan 0.000 0.498 243 G N 0.000 108.802 108.800 0.003 0.000 5.446 243 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 243 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 243 G CA 0.000 45.102 45.100 0.004 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925