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 1rhy_1_B DATA FIRST_RESID 2 DATA SEQUENCE SERIASVERT TSETHISCTI DLDHIPGVTE QKINVSTGIG FLDHMFTALA DATA SEQUENCE KHGGMSLQLQ CKGDXXXXXX XTAEDCALAL GEAFKKALGE RKGIKRYGYA DATA SEQUENCE YAPLDESLSR AVIDISSRPY FMCHLPFTRE KVGDLSTEMV SHLLQSFAFA DATA SEQUENCE AGVTLHIDSI RGENNHHIAE SAFKALALAI RMAISRT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 E N 0.985 121.182 120.200 -0.006 0.000 2.373 3 E HA 0.294 4.644 4.350 -0.001 0.000 0.263 3 E C -0.454 176.138 176.600 -0.014 0.000 1.073 3 E CA -0.247 56.150 56.400 -0.005 0.000 0.894 3 E CB 0.588 30.289 29.700 0.001 0.000 1.008 3 E HN 0.326 nan 8.360 nan 0.000 0.420 4 R N 2.441 122.931 120.500 -0.017 0.000 2.666 4 R HA 0.394 4.734 4.340 -0.001 0.000 0.275 4 R C -0.184 176.101 176.300 -0.026 0.000 1.266 4 R CA -0.184 55.895 56.100 -0.034 0.000 1.401 4 R CB 0.145 30.413 30.300 -0.053 0.000 1.145 4 R HN 0.410 nan 8.270 nan 0.000 0.581 5 I N 0.403 120.962 120.570 -0.019 0.000 2.846 5 I HA 0.791 4.961 4.170 -0.001 0.000 0.307 5 I C -1.289 174.820 176.117 -0.012 0.000 1.053 5 I CA -0.769 60.526 61.300 -0.009 0.000 1.050 5 I CB 2.032 40.031 38.000 -0.002 0.000 1.239 5 I HN 0.565 nan 8.210 nan 0.000 0.439 6 A N 3.710 126.528 122.820 -0.002 0.000 2.582 6 A HA 0.680 5.000 4.320 -0.001 0.000 0.297 6 A C -1.491 176.100 177.584 0.010 0.000 1.059 6 A CA -0.435 51.602 52.037 -0.000 0.000 0.705 6 A CB 1.501 20.497 19.000 -0.007 0.000 1.279 6 A HN 0.535 nan 8.150 nan 0.000 0.404 7 S N -0.045 115.661 115.700 0.009 0.000 2.513 7 S HA 0.843 5.313 4.470 -0.001 0.000 0.299 7 S C -0.390 174.219 174.600 0.016 0.000 1.087 7 S CA -0.143 58.065 58.200 0.014 0.000 1.012 7 S CB 1.706 64.912 63.200 0.011 0.000 1.044 7 S HN 2.014 nan 8.310 nan 0.000 0.485 8 V N 0.230 120.157 119.914 0.021 0.000 3.087 8 V HA 0.733 4.853 4.120 -0.001 0.000 0.306 8 V C -1.454 174.656 176.094 0.026 0.000 1.187 8 V CA -0.847 61.466 62.300 0.022 0.000 0.999 8 V CB 2.049 33.886 31.823 0.024 0.000 1.049 8 V HN 0.831 nan 8.190 nan 0.000 0.431 9 E N 1.701 121.917 120.200 0.027 0.000 2.234 9 E HA 0.632 4.982 4.350 -0.001 0.000 0.266 9 E C -1.124 175.496 176.600 0.033 0.000 0.877 9 E CA -0.803 55.618 56.400 0.034 0.000 0.758 9 E CB 2.882 32.601 29.700 0.033 0.000 1.170 9 E HN 0.694 nan 8.360 nan 0.000 0.415 10 R N 1.123 121.646 120.500 0.038 0.000 2.494 10 R HA 0.220 4.560 4.340 -0.001 0.000 0.305 10 R C -0.619 175.703 176.300 0.036 0.000 0.959 10 R CA -0.010 56.104 56.100 0.024 0.000 0.864 10 R CB 1.044 31.349 30.300 0.008 0.000 1.159 10 R HN 0.755 nan 8.270 nan 0.000 0.446 11 T N -0.853 113.719 114.554 0.031 0.000 3.996 11 T HA -0.264 4.085 4.350 -0.001 0.000 0.348 11 T C 1.122 175.881 174.700 0.098 0.000 0.757 11 T CA 1.296 63.432 62.100 0.060 0.000 1.898 11 T CB -2.251 66.650 68.868 0.055 0.000 1.861 11 T HN 0.878 nan 8.240 nan 0.000 0.821 12 T N -0.025 114.568 114.554 0.065 0.000 2.714 12 T HA -0.274 4.076 4.350 -0.001 0.000 0.268 12 T C 2.068 176.795 174.700 0.045 0.000 1.036 12 T CA 2.629 64.762 62.100 0.055 0.000 1.148 12 T CB -0.604 68.286 68.868 0.036 0.000 0.856 12 T HN 0.773 nan 8.240 nan 0.000 0.462 13 S N 1.575 117.298 115.700 0.039 0.000 2.378 13 S HA -0.212 4.258 4.470 -0.001 0.000 0.229 13 S C 0.945 175.559 174.600 0.023 0.000 1.052 13 S CA 2.051 60.267 58.200 0.027 0.000 1.084 13 S CB -0.553 62.661 63.200 0.024 0.000 0.950 13 S HN 0.965 nan 8.310 nan 0.000 0.440 14 E N 1.145 121.362 120.200 0.028 0.000 2.373 14 E HA 0.355 4.705 4.350 -0.001 0.000 0.233 14 E C -0.421 176.192 176.600 0.023 0.000 1.035 14 E CA -0.271 56.133 56.400 0.007 0.000 0.930 14 E CB 0.040 29.728 29.700 -0.019 0.000 1.278 14 E HN -0.061 nan 8.360 nan 0.000 0.452 15 T N 3.272 117.845 114.554 0.032 0.000 2.474 15 T HA -0.163 4.187 4.350 -0.001 0.000 0.231 15 T C 0.497 175.241 174.700 0.073 0.000 1.125 15 T CA 0.556 62.690 62.100 0.057 0.000 1.828 15 T CB -0.415 68.477 68.868 0.040 0.000 1.108 15 T HN 0.468 nan 8.240 nan 0.000 0.479 16 H N 3.084 122.163 119.070 0.014 0.000 2.268 16 H HA 0.192 4.748 4.556 -0.000 0.000 0.304 16 H C 0.773 176.114 175.328 0.021 0.000 1.064 16 H CA 1.153 57.211 56.048 0.016 0.000 1.316 16 H CB 0.354 30.126 29.762 0.017 0.000 1.386 16 H HN 0.487 nan 8.280 nan 0.000 0.496 17 I N 0.410 121.097 120.570 0.195 0.000 2.533 17 I HA 0.144 4.314 4.170 -0.001 0.000 0.290 17 I C -0.396 175.766 176.117 0.074 0.000 1.056 17 I CA -0.489 60.877 61.300 0.111 0.000 1.057 17 I CB 2.269 40.315 38.000 0.076 0.000 1.240 17 I HN -0.016 nan 8.210 nan 0.000 0.423 18 S N 5.104 120.841 115.700 0.061 0.000 2.500 18 S HA 0.705 5.175 4.470 -0.001 0.000 0.301 18 S C -1.267 173.357 174.600 0.040 0.000 1.092 18 S CA -0.404 57.822 58.200 0.045 0.000 1.030 18 S CB 1.578 64.800 63.200 0.037 0.000 1.031 18 S HN 0.784 nan 8.310 nan 0.000 0.483 19 C N 3.700 123.020 119.300 0.034 0.000 2.686 19 C HA 0.841 5.301 4.460 -0.001 0.000 0.318 19 C C -0.787 174.218 174.990 0.025 0.000 1.160 19 C CA -0.016 59.019 59.018 0.029 0.000 1.396 19 C CB 0.716 28.474 27.740 0.031 0.000 1.924 19 C HN 0.916 nan 8.230 nan 0.000 0.471 20 T N 5.767 120.333 114.554 0.021 0.000 2.886 20 T HA 0.654 5.004 4.350 -0.001 0.000 0.292 20 T C -1.158 173.554 174.700 0.020 0.000 1.012 20 T CA -0.237 61.874 62.100 0.019 0.000 0.982 20 T CB 1.392 70.267 68.868 0.012 0.000 1.018 20 T HN 0.760 nan 8.240 nan 0.000 0.451 21 I N 1.992 122.579 120.570 0.029 0.000 2.722 21 I HA 0.506 4.676 4.170 -0.001 0.000 0.295 21 I C -1.727 174.409 176.117 0.031 0.000 1.161 21 I CA -0.609 60.715 61.300 0.040 0.000 1.032 21 I CB 2.015 40.066 38.000 0.085 0.000 1.244 21 I HN 0.488 nan 8.210 nan 0.000 0.421 22 D N 6.798 127.216 120.400 0.030 0.000 2.629 22 D HA 0.326 4.965 4.640 -0.001 0.000 0.250 22 D C 0.285 176.609 176.300 0.041 0.000 1.126 22 D CA -0.352 53.662 54.000 0.023 0.000 0.852 22 D CB 2.137 42.946 40.800 0.014 0.000 1.335 22 D HN 0.548 nan 8.370 nan 0.000 0.518 23 L N 1.728 122.970 121.223 0.033 0.000 2.554 23 L HA 0.140 4.479 4.340 -0.001 0.000 0.226 23 L C 0.158 177.065 176.870 0.062 0.000 1.137 23 L CA 0.558 55.428 54.840 0.051 0.000 0.863 23 L CB 0.095 42.149 42.059 -0.008 0.000 0.985 23 L HN 0.191 nan 8.230 nan 0.000 0.451 24 D N -1.092 119.343 120.400 0.058 0.000 2.502 24 D HA 0.305 4.945 4.640 -0.001 0.000 0.249 24 D C -1.022 175.357 176.300 0.133 0.000 1.092 24 D CA -0.308 53.738 54.000 0.078 0.000 0.839 24 D CB 2.069 42.897 40.800 0.046 0.000 1.264 24 D HN -0.092 nan 8.370 nan 0.000 0.511 25 H N 1.757 120.837 119.070 0.017 0.000 2.589 25 H HA 0.446 5.002 4.556 -0.001 0.000 0.335 25 H C -1.489 173.847 175.328 0.012 0.000 1.019 25 H CA -0.797 55.259 56.048 0.013 0.000 1.213 25 H CB 0.766 30.537 29.762 0.015 0.000 1.472 25 H HN 0.179 nan 8.280 nan 0.000 0.508 26 I N 8.530 129.096 120.570 -0.006 0.000 2.621 26 I HA 0.257 4.427 4.170 -0.001 0.000 0.276 26 I C -2.104 173.897 176.117 -0.193 0.000 1.118 26 I CA -2.307 58.928 61.300 -0.108 0.000 1.159 26 I CB 0.514 38.500 38.000 -0.023 0.000 1.357 26 I HN 0.565 nan 8.210 nan 0.000 0.513 27 P HA 0.221 nan 4.420 nan 0.000 0.263 27 P C 0.065 177.278 177.300 -0.146 0.000 1.175 27 P CA 0.416 63.222 63.100 -0.490 0.000 0.761 27 P CB 1.038 32.363 31.700 -0.625 0.000 0.794 28 G N 0.576 109.353 108.800 -0.039 0.000 3.453 28 G HA2 0.107 4.067 3.960 -0.001 0.000 0.165 28 G HA3 0.107 4.067 3.960 -0.001 0.000 0.165 28 G C 0.298 175.213 174.900 0.026 0.000 1.220 28 G CA 0.204 45.301 45.100 -0.005 0.000 1.305 28 G HN 0.419 nan 8.290 nan 0.000 0.695 29 V N 1.835 121.768 119.914 0.031 0.000 3.235 29 V HA 0.217 4.336 4.120 -0.001 0.000 0.259 29 V C 1.547 177.667 176.094 0.043 0.000 1.133 29 V CA 2.218 64.537 62.300 0.032 0.000 1.128 29 V CB -0.635 31.200 31.823 0.021 0.000 0.757 29 V HN 0.838 nan 8.190 nan 0.000 0.469 30 T N 0.335 114.926 114.554 0.062 0.000 2.833 30 T HA 0.528 4.878 4.350 -0.001 0.000 0.292 30 T C -0.191 174.555 174.700 0.077 0.000 1.031 30 T CA -0.360 61.774 62.100 0.058 0.000 0.937 30 T CB 1.260 70.161 68.868 0.054 0.000 1.256 30 T HN 0.729 nan 8.240 nan 0.000 0.551 31 E N -0.747 119.466 120.200 0.021 0.000 2.356 31 E HA 0.352 4.702 4.350 -0.001 0.000 0.275 31 E C -1.378 175.135 176.600 -0.145 0.000 0.904 31 E CA -1.162 55.212 56.400 -0.043 0.000 0.757 31 E CB 1.258 30.938 29.700 -0.034 0.000 1.232 31 E HN 0.569 nan 8.360 nan 0.000 0.442 32 Q N 1.703 121.310 119.800 -0.321 0.000 2.315 32 Q HA 0.020 4.359 4.340 -0.001 0.000 0.289 32 Q C -0.444 175.467 176.000 -0.149 0.000 1.044 32 Q CA 0.455 56.077 55.803 -0.301 0.000 0.920 32 Q CB 0.675 29.192 28.738 -0.368 0.000 1.214 32 Q HN 0.328 nan 8.270 nan 0.000 0.392 33 K N 3.506 123.845 120.400 -0.101 0.000 2.312 33 K HA 0.275 4.595 4.320 -0.001 0.000 0.287 33 K C -1.011 175.553 176.600 -0.060 0.000 1.062 33 K CA -0.046 56.202 56.287 -0.064 0.000 0.934 33 K CB 0.355 32.830 32.500 -0.041 0.000 1.027 33 K HN 0.559 nan 8.250 nan 0.000 0.478 34 I N 4.753 125.290 120.570 -0.055 0.000 2.503 34 I HA 0.200 4.369 4.170 -0.001 0.000 0.282 34 I C -0.982 175.115 176.117 -0.033 0.000 1.059 34 I CA -0.723 60.550 61.300 -0.046 0.000 1.081 34 I CB 1.581 39.545 38.000 -0.061 0.000 1.210 34 I HN 0.547 nan 8.210 nan 0.000 0.450 35 N N 6.203 124.892 118.700 -0.018 0.000 2.504 35 N HA 0.463 5.203 4.740 -0.001 0.000 0.280 35 N C -1.156 174.358 175.510 0.007 0.000 1.052 35 N CA -0.281 52.763 53.050 -0.010 0.000 0.887 35 N CB 3.070 41.553 38.487 -0.008 0.000 1.323 35 N HN 0.129 nan 8.380 nan 0.000 0.509 36 V N 0.936 120.858 119.914 0.013 0.000 2.540 36 V HA 0.506 4.625 4.120 -0.001 0.000 0.302 36 V C -0.086 176.025 176.094 0.028 0.000 1.035 36 V CA -0.570 61.755 62.300 0.042 0.000 0.873 36 V CB 1.890 33.760 31.823 0.079 0.000 0.992 36 V HN 0.596 nan 8.190 nan 0.000 0.428 37 S N 1.963 117.688 115.700 0.041 0.000 2.620 37 S HA 0.326 4.796 4.470 -0.001 0.000 0.244 37 S C 0.715 175.340 174.600 0.041 0.000 1.192 37 S CA 0.166 58.382 58.200 0.027 0.000 1.148 37 S CB 1.088 64.300 63.200 0.020 0.000 1.106 37 S HN 1.031 nan 8.310 nan 0.000 0.474 38 T N 0.389 114.959 114.554 0.026 0.000 3.040 38 T HA 0.402 4.752 4.350 -0.001 0.000 0.252 38 T C 1.498 176.208 174.700 0.017 0.000 1.064 38 T CA 0.963 63.081 62.100 0.029 0.000 1.110 38 T CB 0.094 68.950 68.868 -0.020 0.000 0.921 38 T HN 1.459 nan 8.240 nan 0.000 0.480 39 G N 1.229 110.031 108.800 0.004 0.000 2.201 39 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.212 39 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.212 39 G C -0.078 174.817 174.900 -0.008 0.000 0.994 39 G CA -0.133 44.970 45.100 0.004 0.000 0.644 39 G HN 0.627 nan 8.290 nan 0.000 0.508 40 I N 1.328 121.883 120.570 -0.024 0.000 2.468 40 I HA 0.468 4.638 4.170 -0.001 0.000 0.284 40 I C 1.568 177.668 176.117 -0.028 0.000 1.038 40 I CA -0.306 60.979 61.300 -0.025 0.000 1.083 40 I CB 1.556 39.528 38.000 -0.046 0.000 1.223 40 I HN 0.043 nan 8.210 nan 0.000 0.443 41 G N 4.766 113.571 108.800 0.009 0.000 2.418 41 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.217 41 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.217 41 G C 1.297 176.211 174.900 0.024 0.000 1.158 41 G CA 0.674 45.785 45.100 0.017 0.000 0.771 41 G HN 0.587 nan 8.290 nan 0.000 0.545 42 F N 0.854 120.760 119.950 -0.073 0.000 2.126 42 F HA -0.038 4.489 4.527 -0.001 0.000 0.299 42 F C 2.285 177.952 175.800 -0.222 0.000 1.096 42 F CA 1.281 59.218 58.000 -0.105 0.000 1.255 42 F CB -0.280 38.617 39.000 -0.172 0.000 0.997 42 F HN 0.121 nan 8.300 nan 0.000 0.479 43 L N 0.573 121.612 121.223 -0.307 0.000 2.083 43 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 43 L C 1.942 178.442 176.870 -0.616 0.000 1.083 43 L CA 1.948 56.425 54.840 -0.606 0.000 0.752 43 L CB -1.133 40.618 42.059 -0.513 0.000 0.899 43 L HN 0.089 nan 8.230 nan 0.000 0.433 44 D N -1.616 118.594 120.400 -0.316 0.000 2.178 44 D HA -0.227 4.412 4.640 -0.001 0.000 0.201 44 D C 1.928 178.139 176.300 -0.149 0.000 0.980 44 D CA 1.170 55.070 54.000 -0.166 0.000 0.842 44 D CB -0.206 40.547 40.800 -0.078 0.000 0.948 44 D HN 0.497 nan 8.370 nan 0.000 0.472 45 H N 1.043 119.893 119.070 -0.366 0.000 2.299 45 H HA -0.035 4.521 4.556 -0.000 0.000 0.302 45 H C 2.005 177.067 175.328 -0.444 0.000 1.078 45 H CA 1.114 56.943 56.048 -0.365 0.000 1.323 45 H CB -0.087 29.409 29.762 -0.443 0.000 1.381 45 H HN -0.042 nan 8.280 nan 0.000 0.498 46 M N -0.374 118.844 119.600 -0.638 0.000 2.086 46 M HA -0.150 4.329 4.480 -0.001 0.000 0.261 46 M C 2.638 178.687 176.300 -0.419 0.000 1.067 46 M CA 1.229 55.996 55.300 -0.889 0.000 1.116 46 M CB -1.483 30.026 32.600 -1.819 0.000 1.348 46 M HN 0.258 nan 8.290 nan 0.000 0.407 47 F N 0.084 119.768 119.950 -0.442 0.000 2.234 47 F HA -0.178 4.349 4.527 -0.001 0.000 0.299 47 F C 2.386 178.108 175.800 -0.129 0.000 1.087 47 F CA 0.735 58.602 58.000 -0.221 0.000 1.340 47 F CB -0.345 38.559 39.000 -0.161 0.000 1.031 47 F HN 0.210 nan 8.300 nan 0.000 0.500 48 T N -0.046 114.546 114.554 0.063 0.000 2.812 48 T HA -0.117 4.233 4.350 -0.001 0.000 0.264 48 T C 2.206 176.906 174.700 0.001 0.000 1.042 48 T CA 1.053 63.157 62.100 0.008 0.000 1.140 48 T CB -0.404 68.443 68.868 -0.036 0.000 0.870 48 T HN 0.294 nan 8.240 nan 0.000 0.445 49 A N 1.488 124.337 122.820 0.048 0.000 1.908 49 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 49 A C 2.231 179.900 177.584 0.142 0.000 1.181 49 A CA 1.383 53.488 52.037 0.113 0.000 0.627 49 A CB -0.860 18.264 19.000 0.207 0.000 0.818 49 A HN 0.408 nan 8.150 nan 0.000 0.445 50 L N -0.159 121.150 121.223 0.143 0.000 1.989 50 L HA -0.118 4.222 4.340 -0.001 0.000 0.211 50 L C 2.670 179.567 176.870 0.045 0.000 1.071 50 L CA 2.506 57.425 54.840 0.131 0.000 0.749 50 L CB -0.909 41.229 42.059 0.132 0.000 0.890 50 L HN 0.338 nan 8.230 nan 0.000 0.431 51 A N -0.862 121.959 122.820 0.002 0.000 1.898 51 A HA -0.220 4.100 4.320 -0.001 0.000 0.216 51 A C 2.336 179.900 177.584 -0.033 0.000 1.181 51 A CA 1.862 53.888 52.037 -0.018 0.000 0.620 51 A CB -0.615 18.365 19.000 -0.034 0.000 0.819 51 A HN 0.444 nan 8.150 nan 0.000 0.442 52 K N -0.144 120.203 120.400 -0.088 0.000 1.991 52 K HA -0.169 4.150 4.320 -0.001 0.000 0.212 52 K C 1.785 178.286 176.600 -0.166 0.000 1.049 52 K CA 2.000 58.175 56.287 -0.186 0.000 0.932 52 K CB -0.520 31.778 32.500 -0.337 0.000 0.717 52 K HN 0.621 nan 8.250 nan 0.000 0.441 53 H N -1.475 117.623 119.070 0.046 0.000 2.555 53 H HA 0.104 4.660 4.556 -0.001 0.000 0.269 53 H C 1.492 176.854 175.328 0.056 0.000 0.988 53 H CA 1.108 57.189 56.048 0.055 0.000 1.178 53 H CB 0.045 29.842 29.762 0.058 0.000 1.373 53 H HN 0.425 nan 8.280 nan 0.000 0.588 54 G N -0.292 108.586 108.800 0.131 0.000 3.042 54 G HA2 0.173 4.133 3.960 -0.001 0.000 0.212 54 G HA3 0.173 4.133 3.960 -0.001 0.000 0.212 54 G C 1.186 176.151 174.900 0.109 0.000 1.166 54 G CA 0.257 45.422 45.100 0.109 0.000 0.767 54 G HN 0.516 nan 8.290 nan 0.000 0.546 55 G N 0.016 108.876 108.800 0.101 0.000 2.246 55 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.273 55 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.273 55 G C 0.148 175.110 174.900 0.103 0.000 1.055 55 G CA 0.664 45.843 45.100 0.132 0.000 0.851 55 G HN 0.458 nan 8.290 nan 0.000 0.500 56 M N -0.356 119.271 119.600 0.046 0.000 2.716 56 M HA 0.597 5.076 4.480 -0.001 0.000 0.307 56 M C 0.015 176.298 176.300 -0.027 0.000 1.223 56 M CA -0.748 54.575 55.300 0.037 0.000 0.871 56 M CB 2.361 35.006 32.600 0.075 0.000 1.739 56 M HN 0.032 nan 8.290 nan 0.000 0.475 57 S N 1.725 117.413 115.700 -0.020 0.000 2.451 57 S HA 0.752 5.221 4.470 -0.001 0.000 0.301 57 S C -1.301 173.289 174.600 -0.016 0.000 1.116 57 S CA -0.651 57.523 58.200 -0.044 0.000 1.093 57 S CB 1.321 64.496 63.200 -0.042 0.000 1.017 57 S HN 0.482 nan 8.310 nan 0.000 0.482 58 L N 3.429 124.637 121.223 -0.024 0.000 2.438 58 L HA 0.607 4.947 4.340 -0.001 0.000 0.270 58 L C -1.296 175.568 176.870 -0.010 0.000 0.972 58 L CA -0.267 54.564 54.840 -0.014 0.000 0.831 58 L CB 2.072 44.115 42.059 -0.026 0.000 1.273 58 L HN 0.529 nan 8.230 nan 0.000 0.405 59 Q N 4.195 123.994 119.800 -0.001 0.000 2.339 59 Q HA 0.682 5.022 4.340 -0.001 0.000 0.268 59 Q C -1.758 174.251 176.000 0.016 0.000 1.027 59 Q CA 0.092 55.899 55.803 0.006 0.000 0.759 59 Q CB 1.798 30.539 28.738 0.006 0.000 1.244 59 Q HN 0.716 nan 8.270 nan 0.000 0.464 60 L N 2.800 124.039 121.223 0.027 0.000 2.441 60 L HA 0.567 4.907 4.340 -0.001 0.000 0.270 60 L C -1.636 175.268 176.870 0.057 0.000 0.973 60 L CA -0.461 54.406 54.840 0.046 0.000 0.842 60 L CB 1.677 43.773 42.059 0.062 0.000 1.239 60 L HN 0.493 nan 8.230 nan 0.000 0.406 61 Q N 4.011 123.844 119.800 0.054 0.000 2.310 61 Q HA 0.431 4.770 4.340 -0.001 0.000 0.270 61 Q C -1.378 174.663 176.000 0.068 0.000 1.025 61 Q CA -0.086 55.748 55.803 0.052 0.000 0.772 61 Q CB 2.285 31.044 28.738 0.036 0.000 1.253 61 Q HN 0.630 nan 8.270 nan 0.000 0.450 62 C N 3.956 123.302 119.300 0.075 0.000 2.319 62 C HA 0.669 5.128 4.460 -0.001 0.000 0.323 62 C C -0.904 174.141 174.990 0.091 0.000 1.277 62 C CA -0.537 58.543 59.018 0.104 0.000 1.517 62 C CB -0.080 27.726 27.740 0.110 0.000 2.206 62 C HN 0.756 nan 8.230 nan 0.000 0.486 63 K N 4.242 124.699 120.400 0.095 0.000 2.182 63 K HA 0.818 5.138 4.320 -0.001 0.000 0.262 63 K C 0.344 176.935 176.600 -0.016 0.000 0.957 63 K CA -0.121 56.181 56.287 0.025 0.000 0.842 63 K CB 1.922 34.413 32.500 -0.015 0.000 1.099 63 K HN 1.016 nan 8.250 nan 0.000 0.438 64 G N 1.030 109.813 108.800 -0.028 0.000 2.356 64 G HA2 0.206 4.165 3.960 -0.001 0.000 0.281 64 G HA3 0.206 4.165 3.960 -0.001 0.000 0.281 64 G C -1.487 173.405 174.900 -0.015 0.000 1.246 64 G CA -0.628 44.441 45.100 -0.052 0.000 0.889 64 G HN 0.635 nan 8.290 nan 0.000 0.486 74 A N 0.432 123.245 122.820 -0.011 0.000 2.076 74 A HA -0.006 4.314 4.320 -0.001 0.000 0.220 74 A C 1.969 179.579 177.584 0.042 0.000 1.160 74 A CA 2.169 54.209 52.037 0.005 0.000 0.653 74 A CB -1.321 17.665 19.000 -0.023 0.000 0.801 74 A HN 0.810 nan 8.150 nan 0.000 0.455 75 E N -0.030 120.186 120.200 0.028 0.000 2.130 75 E HA -0.223 4.126 4.350 -0.001 0.000 0.196 75 E C 1.234 177.867 176.600 0.054 0.000 0.998 75 E CA 1.231 57.660 56.400 0.047 0.000 0.806 75 E CB -0.208 29.504 29.700 0.021 0.000 0.738 75 E HN 0.604 nan 8.360 nan 0.000 0.459 76 D N 0.062 120.474 120.400 0.019 0.000 2.144 76 D HA -0.140 4.499 4.640 -0.001 0.000 0.199 76 D C 1.970 178.299 176.300 0.049 0.000 0.984 76 D CA 0.787 54.787 54.000 -0.000 0.000 0.834 76 D CB -0.102 40.649 40.800 -0.082 0.000 0.955 76 D HN 0.251 nan 8.370 nan 0.000 0.465 77 C N 0.916 120.277 119.300 0.101 0.000 2.446 77 C HA -0.029 4.430 4.460 -0.001 0.000 0.277 77 C C 2.949 178.076 174.990 0.227 0.000 1.275 77 C CA 0.762 59.889 59.018 0.183 0.000 1.727 77 C CB -0.862 27.036 27.740 0.263 0.000 2.010 77 C HN 0.363 nan 8.230 nan 0.000 0.486 78 A N 0.342 123.327 122.820 0.276 0.000 1.902 78 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 78 A C 2.095 179.776 177.584 0.161 0.000 1.181 78 A CA 1.510 53.712 52.037 0.274 0.000 0.623 78 A CB -0.638 18.531 19.000 0.282 0.000 0.818 78 A HN 0.613 nan 8.150 nan 0.000 0.443 79 L N -0.854 120.432 121.223 0.104 0.000 2.046 79 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 79 L C 3.137 180.039 176.870 0.053 0.000 1.077 79 L CA 1.129 56.005 54.840 0.060 0.000 0.747 79 L CB -0.657 41.426 42.059 0.040 0.000 0.896 79 L HN 0.456 nan 8.230 nan 0.000 0.432 80 A N 0.143 122.996 122.820 0.056 0.000 1.883 80 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 80 A C 2.216 179.833 177.584 0.054 0.000 1.186 80 A CA 1.835 53.900 52.037 0.047 0.000 0.624 80 A CB -0.785 18.244 19.000 0.048 0.000 0.822 80 A HN 0.329 nan 8.150 nan 0.000 0.444 81 L N 0.216 121.468 121.223 0.047 0.000 2.012 81 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 81 L C 2.365 179.342 176.870 0.179 0.000 1.073 81 L CA 2.598 57.458 54.840 0.034 0.000 0.748 81 L CB -1.129 40.824 42.059 -0.176 0.000 0.891 81 L HN 0.298 nan 8.230 nan 0.000 0.431 82 G N -1.524 107.374 108.800 0.163 0.000 2.408 82 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 82 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 82 G C 1.435 176.359 174.900 0.040 0.000 1.150 82 G CA 0.712 45.790 45.100 -0.036 0.000 0.776 82 G HN 0.538 nan 8.290 nan 0.000 0.542 83 E N 0.498 120.723 120.200 0.042 0.000 2.077 83 E HA -0.018 4.332 4.350 -0.001 0.000 0.193 83 E C 2.919 179.553 176.600 0.058 0.000 0.989 83 E CA 0.836 57.257 56.400 0.036 0.000 0.800 83 E CB -0.166 29.550 29.700 0.026 0.000 0.746 83 E HN 0.397 nan 8.360 nan 0.000 0.452 84 A N 0.964 123.834 122.820 0.083 0.000 1.877 84 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 84 A C 2.008 179.663 177.584 0.119 0.000 1.186 84 A CA 1.156 53.242 52.037 0.082 0.000 0.620 84 A CB -0.806 18.243 19.000 0.080 0.000 0.822 84 A HN 0.332 nan 8.150 nan 0.000 0.443 85 F N 0.788 120.754 119.950 0.027 0.000 2.091 85 F HA -0.221 4.306 4.527 -0.001 0.000 0.299 85 F C 2.233 178.034 175.800 0.001 0.000 1.103 85 F CA 2.419 60.445 58.000 0.044 0.000 1.228 85 F CB -0.235 38.842 39.000 0.130 0.000 0.984 85 F HN 0.235 nan 8.300 nan 0.000 0.477 86 K N 0.470 120.908 120.400 0.063 0.000 2.009 86 K HA -0.295 4.025 4.320 -0.001 0.000 0.210 86 K C 2.310 178.852 176.600 -0.098 0.000 1.049 86 K CA 2.030 58.283 56.287 -0.057 0.000 0.929 86 K CB -0.333 32.166 32.500 -0.001 0.000 0.714 86 K HN 0.287 nan 8.250 nan 0.000 0.440 87 K N 0.233 120.603 120.400 -0.050 0.000 2.057 87 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 87 K C 1.870 178.423 176.600 -0.078 0.000 1.049 87 K CA 1.479 57.736 56.287 -0.050 0.000 0.931 87 K CB -0.302 32.185 32.500 -0.021 0.000 0.714 87 K HN 0.227 nan 8.250 nan 0.000 0.440 88 A N 0.946 123.708 122.820 -0.097 0.000 1.940 88 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 88 A C 1.969 179.452 177.584 -0.168 0.000 1.176 88 A CA 1.215 53.184 52.037 -0.115 0.000 0.631 88 A CB -0.567 18.371 19.000 -0.103 0.000 0.814 88 A HN 0.334 nan 8.150 nan 0.000 0.446 89 L N -1.075 119.989 121.223 -0.265 0.000 2.265 89 L HA -0.011 4.329 4.340 -0.001 0.000 0.215 89 L C 2.067 178.850 176.870 -0.146 0.000 1.117 89 L CA 1.439 56.124 54.840 -0.257 0.000 0.782 89 L CB -2.195 39.669 42.059 -0.325 0.000 0.914 89 L HN 0.637 nan 8.230 nan 0.000 0.441 90 G N 1.075 109.806 108.800 -0.115 0.000 2.660 90 G HA2 -0.448 3.512 3.960 -0.001 0.000 0.321 90 G HA3 -0.448 3.512 3.960 -0.001 0.000 0.321 90 G C 0.877 175.737 174.900 -0.067 0.000 1.246 90 G CA 0.931 45.986 45.100 -0.075 0.000 1.000 90 G HN 0.440 nan 8.290 nan 0.000 0.550 91 E N 1.341 121.509 120.200 -0.053 0.000 2.482 91 E HA 0.241 4.591 4.350 -0.001 0.000 0.196 91 E C 1.387 177.959 176.600 -0.047 0.000 1.047 91 E CA 0.772 57.146 56.400 -0.043 0.000 0.869 91 E CB -0.253 29.429 29.700 -0.031 0.000 0.836 91 E HN 0.800 nan 8.360 nan 0.000 0.520 92 R N 0.575 121.038 120.500 -0.061 0.000 3.641 92 R HA -0.158 4.182 4.340 -0.001 0.000 0.286 92 R C -0.721 175.555 176.300 -0.040 0.000 1.153 92 R CA 0.813 56.876 56.100 -0.061 0.000 0.775 92 R CB -1.620 28.643 30.300 -0.062 0.000 1.215 92 R HN 0.202 nan 8.270 nan 0.000 0.474 93 K N 0.823 121.203 120.400 -0.033 0.000 2.339 93 K HA 0.199 4.519 4.320 -0.001 0.000 0.286 93 K C 1.181 177.771 176.600 -0.016 0.000 1.050 93 K CA 0.782 57.056 56.287 -0.021 0.000 0.956 93 K CB 1.229 33.719 32.500 -0.018 0.000 0.990 93 K HN 0.425 nan 8.250 nan 0.000 0.475 94 G N 2.961 111.757 108.800 -0.008 0.000 2.249 94 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.273 94 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.273 94 G C 0.216 175.116 174.900 -0.000 0.000 1.036 94 G CA 0.641 45.740 45.100 -0.001 0.000 0.824 94 G HN 0.735 nan 8.290 nan 0.000 0.504 95 I N -4.110 116.457 120.570 -0.005 0.000 2.783 95 I HA 0.680 4.850 4.170 -0.001 0.000 0.312 95 I C 1.422 177.547 176.117 0.014 0.000 0.988 95 I CA -1.059 60.239 61.300 -0.002 0.000 1.182 95 I CB 1.134 39.123 38.000 -0.018 0.000 1.368 95 I HN -0.104 nan 8.210 nan 0.000 0.511 96 K N 1.031 121.445 120.400 0.022 0.000 2.209 96 K HA -0.128 4.192 4.320 -0.001 0.000 0.204 96 K C 1.615 178.256 176.600 0.067 0.000 1.048 96 K CA 1.706 58.022 56.287 0.049 0.000 0.940 96 K CB -0.061 32.461 32.500 0.035 0.000 0.729 96 K HN 0.817 nan 8.250 nan 0.000 0.451 97 R N -2.110 118.392 120.500 0.003 0.000 2.248 97 R HA -0.276 4.064 4.340 -0.001 0.000 0.154 97 R C -0.797 175.402 176.300 -0.168 0.000 0.881 97 R CA 1.847 57.885 56.100 -0.104 0.000 1.877 97 R CB -1.283 28.910 30.300 -0.178 0.000 0.832 97 R HN 0.226 nan 8.270 nan 0.000 0.665 98 Y N -0.035 120.292 120.300 0.046 0.000 2.330 98 Y HA 0.617 5.166 4.550 -0.001 0.000 0.336 98 Y C 0.888 176.769 175.900 -0.032 0.000 1.036 98 Y CA 0.275 58.415 58.100 0.067 0.000 1.125 98 Y CB 2.195 40.734 38.460 0.131 0.000 1.194 98 Y HN 0.347 nan 8.280 nan 0.000 0.469 99 G N 2.265 111.132 108.800 0.111 0.000 2.659 99 G HA2 0.655 4.614 3.960 -0.001 0.000 0.296 99 G HA3 0.655 4.614 3.960 -0.001 0.000 0.296 99 G C -2.183 172.674 174.900 -0.072 0.000 1.369 99 G CA -0.806 44.201 45.100 -0.155 0.000 0.937 99 G HN 0.561 nan 8.290 nan 0.000 0.485 100 Y N -1.723 118.619 120.300 0.070 0.000 2.592 100 Y HA 0.853 5.402 4.550 -0.000 0.000 0.334 100 Y C -0.270 175.647 175.900 0.029 0.000 1.136 100 Y CA -1.409 56.707 58.100 0.026 0.000 1.042 100 Y CB 1.258 39.727 38.460 0.015 0.000 1.325 100 Y HN 1.303 nan 8.280 nan 0.000 0.457 101 A N 0.989 123.889 122.820 0.133 0.000 2.597 101 A HA 0.760 5.080 4.320 -0.001 0.000 0.292 101 A C -2.614 174.991 177.584 0.034 0.000 1.057 101 A CA -0.973 51.139 52.037 0.123 0.000 0.674 101 A CB 1.070 20.108 19.000 0.063 0.000 1.278 101 A HN 0.709 nan 8.150 nan 0.000 0.416 102 Y N -0.241 120.097 120.300 0.062 0.000 2.468 102 Y HA 0.726 5.276 4.550 -0.001 0.000 0.342 102 Y C 0.477 176.387 175.900 0.017 0.000 1.021 102 Y CA 0.162 58.286 58.100 0.039 0.000 1.079 102 Y CB 2.554 41.034 38.460 0.034 0.000 1.226 102 Y HN 1.163 nan 8.280 nan 0.000 0.460 103 A N 4.603 127.521 122.820 0.163 0.000 2.408 103 A HA 0.752 5.072 4.320 -0.001 0.000 0.295 103 A C -3.178 174.450 177.584 0.073 0.000 1.040 103 A CA -1.681 50.402 52.037 0.076 0.000 0.707 103 A CB 1.816 20.828 19.000 0.020 0.000 1.235 103 A HN 0.368 nan 8.150 nan 0.000 0.418 104 P HA 0.688 nan 4.420 nan 0.000 0.289 104 P C -1.494 175.799 177.300 -0.011 0.000 1.293 104 P CA -0.662 62.455 63.100 0.028 0.000 0.897 104 P CB 2.239 33.951 31.700 0.019 0.000 1.166 105 L N 2.258 123.459 121.223 -0.037 0.000 2.568 105 L HA 0.371 4.711 4.340 -0.001 0.000 0.262 105 L C -0.055 176.689 176.870 -0.210 0.000 0.980 105 L CA 0.375 55.132 54.840 -0.138 0.000 0.882 105 L CB -0.309 41.664 42.059 -0.142 0.000 1.198 105 L HN 0.386 nan 8.230 nan 0.000 0.425 106 D N 1.655 121.960 120.400 -0.159 0.000 3.899 106 D HA -0.312 4.328 4.640 -0.001 0.000 0.146 106 D C 1.122 177.419 176.300 -0.004 0.000 0.820 106 D CA 1.966 55.916 54.000 -0.083 0.000 1.056 106 D CB -0.260 40.479 40.800 -0.102 0.000 0.474 106 D HN 0.750 nan 8.370 nan 0.000 0.457 107 E N 1.736 121.977 120.200 0.067 0.000 2.427 107 E HA 0.006 4.356 4.350 -0.001 0.000 0.196 107 E C 0.212 176.863 176.600 0.085 0.000 1.028 107 E CA 0.605 57.056 56.400 0.084 0.000 0.864 107 E CB -0.006 29.760 29.700 0.111 0.000 0.813 107 E HN 0.226 nan 8.360 nan 0.000 0.514 108 S N 0.432 116.188 115.700 0.094 0.000 2.616 108 S HA 0.535 5.005 4.470 -0.001 0.000 0.277 108 S C -0.527 174.112 174.600 0.065 0.000 1.234 108 S CA -0.651 57.603 58.200 0.091 0.000 1.028 108 S CB 1.039 64.320 63.200 0.135 0.000 0.988 108 S HN 0.324 nan 8.310 nan 0.000 0.522 109 L N 2.246 123.514 121.223 0.075 0.000 2.476 109 L HA 0.632 4.972 4.340 -0.001 0.000 0.269 109 L C -0.932 176.004 176.870 0.110 0.000 0.965 109 L CA 0.187 55.087 54.840 0.100 0.000 0.845 109 L CB 1.716 43.841 42.059 0.109 0.000 1.259 109 L HN 0.623 nan 8.230 nan 0.000 0.403 110 S N 3.946 119.709 115.700 0.105 0.000 2.599 110 S HA 0.783 5.253 4.470 -0.001 0.000 0.287 110 S C -1.155 173.425 174.600 -0.034 0.000 1.105 110 S CA -0.782 57.443 58.200 0.041 0.000 0.899 110 S CB 2.424 65.629 63.200 0.009 0.000 1.100 110 S HN 0.689 nan 8.310 nan 0.000 0.482 111 R N 0.363 120.763 120.500 -0.167 0.000 2.750 111 R HA 0.796 5.136 4.340 -0.001 0.000 0.281 111 R C -1.745 174.433 176.300 -0.204 0.000 0.972 111 R CA -0.665 55.193 56.100 -0.403 0.000 0.912 111 R CB 1.561 31.427 30.300 -0.723 0.000 1.187 111 R HN 0.759 nan 8.270 nan 0.000 0.464 112 A N 2.888 125.610 122.820 -0.163 0.000 2.422 112 A HA 0.642 4.962 4.320 -0.001 0.000 0.302 112 A C -1.528 176.064 177.584 0.012 0.000 1.041 112 A CA -0.596 51.413 52.037 -0.046 0.000 0.708 112 A CB 2.035 21.021 19.000 -0.023 0.000 1.257 112 A HN 0.392 nan 8.150 nan 0.000 0.414 113 V N 3.155 123.112 119.914 0.072 0.000 2.638 113 V HA 0.627 4.747 4.120 -0.001 0.000 0.306 113 V C -0.588 175.607 176.094 0.168 0.000 1.052 113 V CA -0.346 62.034 62.300 0.135 0.000 0.885 113 V CB 1.662 33.526 31.823 0.067 0.000 0.999 113 V HN 0.875 nan 8.190 nan 0.000 0.424 114 I N 2.909 123.591 120.570 0.187 0.000 2.686 114 I HA 0.622 4.791 4.170 -0.001 0.000 0.295 114 I C -1.896 174.316 176.117 0.158 0.000 1.114 114 I CA -0.348 61.060 61.300 0.179 0.000 1.038 114 I CB 2.540 40.635 38.000 0.159 0.000 1.238 114 I HN 0.717 nan 8.210 nan 0.000 0.420 115 D N 7.737 128.200 120.400 0.105 0.000 2.471 115 D HA 0.364 5.004 4.640 -0.001 0.000 0.245 115 D C -0.730 175.536 176.300 -0.056 0.000 1.116 115 D CA -0.225 53.730 54.000 -0.076 0.000 0.853 115 D CB 1.265 42.025 40.800 -0.065 0.000 1.123 115 D HN 0.392 nan 8.370 nan 0.000 0.540 116 I N 3.939 124.453 120.570 -0.093 0.000 2.206 116 I HA 0.092 4.262 4.170 -0.001 0.000 0.292 116 I C 0.879 176.951 176.117 -0.075 0.000 1.156 116 I CA -0.106 61.185 61.300 -0.016 0.000 1.356 116 I CB -0.231 37.793 38.000 0.041 0.000 1.494 116 I HN 0.291 nan 8.210 nan 0.000 0.601 117 S N 2.092 117.756 115.700 -0.059 0.000 3.124 117 S HA 0.409 4.878 4.470 -0.001 0.000 0.234 117 S C 0.948 175.539 174.600 -0.015 0.000 1.045 117 S CA -0.155 58.011 58.200 -0.056 0.000 1.200 117 S CB 0.958 64.124 63.200 -0.058 0.000 1.186 117 S HN 0.378 nan 8.310 nan 0.000 0.617 118 S N -0.342 115.358 115.700 -0.001 0.000 2.520 118 S HA 0.315 4.784 4.470 -0.001 0.000 0.219 118 S C 0.323 174.941 174.600 0.030 0.000 1.028 118 S CA -0.565 57.640 58.200 0.008 0.000 0.921 118 S CB -0.196 63.004 63.200 -0.000 0.000 0.844 118 S HN 0.469 nan 8.310 nan 0.000 0.495 119 R N 3.606 124.133 120.500 0.046 0.000 2.345 119 R HA 0.230 4.569 4.340 -0.001 0.000 0.331 119 R C -2.681 173.701 176.300 0.138 0.000 1.067 119 R CA -1.222 54.928 56.100 0.082 0.000 0.962 119 R CB -0.152 30.200 30.300 0.087 0.000 0.987 119 R HN 0.292 nan 8.270 nan 0.000 0.451 120 P HA 0.128 nan 4.420 nan 0.000 0.278 120 P C -1.247 176.266 177.300 0.355 0.000 1.238 120 P CA -0.152 63.076 63.100 0.212 0.000 0.794 120 P CB 0.944 32.711 31.700 0.111 0.000 0.955 121 Y N 1.444 121.939 120.300 0.326 0.000 2.598 121 Y HA 0.462 5.012 4.550 0.000 0.000 0.333 121 Y C -1.970 174.138 175.900 0.347 0.000 1.196 121 Y CA -0.803 57.506 58.100 0.348 0.000 1.145 121 Y CB 1.296 39.878 38.460 0.203 0.000 1.349 121 Y HN 0.316 nan 8.280 nan 0.000 0.469 122 F N 6.407 126.389 119.950 0.054 0.000 2.588 122 F HA 0.812 5.338 4.527 -0.000 0.000 0.314 122 F C -2.092 173.629 175.800 -0.133 0.000 1.134 122 F CA -0.804 57.151 58.000 -0.075 0.000 0.961 122 F CB 1.329 40.157 39.000 -0.286 0.000 1.239 122 F HN 0.299 nan 8.300 nan 0.000 0.448 123 M N 6.220 125.194 119.600 -1.043 0.000 2.501 123 M HA 0.608 5.088 4.480 -0.001 0.000 0.293 123 M C -1.014 174.635 176.300 -1.084 0.000 1.192 123 M CA -0.545 54.223 55.300 -0.886 0.000 0.886 123 M CB 1.337 33.435 32.600 -0.837 0.000 1.710 123 M HN 0.891 nan 8.290 nan 0.000 0.457 124 C N 0.810 119.713 119.300 -0.662 0.000 3.311 124 C HA 0.817 5.277 4.460 -0.001 0.000 0.325 124 C C -1.436 173.477 174.990 -0.127 0.000 1.352 124 C CA -0.657 58.109 59.018 -0.421 0.000 1.308 124 C CB 2.059 29.540 27.740 -0.431 0.000 1.619 124 C HN 1.062 nan 8.230 nan 0.000 0.469 125 H N 1.233 120.209 119.070 -0.157 0.000 3.108 125 H HA 0.689 5.244 4.556 -0.000 0.000 0.301 125 H C -1.595 173.655 175.328 -0.130 0.000 1.139 125 H CA -0.438 55.544 56.048 -0.111 0.000 1.552 125 H CB 0.564 30.274 29.762 -0.086 0.000 1.663 125 H HN 0.779 nan 8.280 nan 0.000 0.517 126 L N 7.444 128.387 121.223 -0.467 0.000 2.433 126 L HA 0.348 4.688 4.340 -0.001 0.000 0.256 126 L C -2.064 174.440 176.870 -0.611 0.000 1.063 126 L CA -1.618 52.888 54.840 -0.557 0.000 0.922 126 L CB 1.814 43.657 42.059 -0.360 0.000 1.238 126 L HN 0.567 nan 8.230 nan 0.000 0.466 127 P HA 0.037 nan 4.420 nan 0.000 0.231 127 P C -0.203 176.947 177.300 -0.250 0.000 1.756 127 P CA -0.183 62.687 63.100 -0.382 0.000 0.990 127 P CB -0.360 31.149 31.700 -0.317 0.000 1.973 128 F N 1.461 121.362 119.950 -0.082 0.000 2.553 128 F HA 0.051 4.577 4.527 -0.001 0.000 0.356 128 F C 2.181 177.955 175.800 -0.042 0.000 1.142 128 F CA 0.820 58.788 58.000 -0.053 0.000 1.322 128 F CB 0.534 39.507 39.000 -0.046 0.000 1.126 128 F HN 0.144 nan 8.300 nan 0.000 0.599 129 T N -1.336 113.325 114.554 0.178 0.000 2.975 129 T HA 0.335 4.685 4.350 -0.001 0.000 0.261 129 T C 0.826 175.557 174.700 0.052 0.000 0.984 129 T CA -0.226 61.925 62.100 0.084 0.000 0.911 129 T CB 0.214 69.111 68.868 0.049 0.000 1.127 129 T HN 0.312 nan 8.240 nan 0.000 0.514 130 R N 1.043 121.568 120.500 0.042 0.000 2.740 130 R HA 0.635 4.974 4.340 -0.001 0.000 0.223 130 R C 1.147 177.425 176.300 -0.037 0.000 1.362 130 R CA -0.589 55.505 56.100 -0.009 0.000 1.069 130 R CB 0.403 30.683 30.300 -0.033 0.000 1.739 130 R HN 0.150 nan 8.270 nan 0.000 0.533 131 E N -0.213 119.944 120.200 -0.072 0.000 2.490 131 E HA 0.182 4.532 4.350 -0.001 0.000 0.209 131 E C -0.426 176.078 176.600 -0.160 0.000 0.971 131 E CA 0.384 56.728 56.400 -0.093 0.000 0.988 131 E CB 0.753 30.414 29.700 -0.065 0.000 1.029 131 E HN 0.155 nan 8.360 nan 0.000 0.496 132 K N 0.599 120.888 120.400 -0.185 0.000 2.512 132 K HA 0.427 4.747 4.320 -0.001 0.000 0.263 132 K C -1.176 175.211 176.600 -0.354 0.000 0.966 132 K CA -0.794 55.338 56.287 -0.257 0.000 0.851 132 K CB 3.083 35.472 32.500 -0.185 0.000 1.395 132 K HN -0.160 nan 8.250 nan 0.000 0.440 133 V N -1.058 118.521 119.914 -0.558 0.000 2.462 133 V HA 0.691 4.810 4.120 -0.001 0.000 0.288 133 V C 0.232 175.739 176.094 -0.977 0.000 1.020 133 V CA -0.066 61.671 62.300 -0.939 0.000 0.857 133 V CB 0.291 31.257 31.823 -1.429 0.000 1.013 133 V HN 1.067 nan 8.190 nan 0.000 0.431 134 G N 5.320 113.844 108.800 -0.459 0.000 2.564 134 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.273 134 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.273 134 G C 0.346 175.153 174.900 -0.155 0.000 1.242 134 G CA 0.910 45.912 45.100 -0.164 0.000 0.951 134 G HN 1.326 nan 8.290 nan 0.000 0.564 135 D N -0.272 120.093 120.400 -0.058 0.000 2.317 135 D HA 0.150 4.789 4.640 -0.001 0.000 0.211 135 D C 1.375 177.621 176.300 -0.089 0.000 0.966 135 D CA 0.293 54.259 54.000 -0.056 0.000 0.876 135 D CB 0.022 40.815 40.800 -0.011 0.000 0.927 135 D HN 0.418 nan 8.370 nan 0.000 0.519 136 L N 1.330 122.484 121.223 -0.115 0.000 2.349 136 L HA 0.273 4.612 4.340 -0.001 0.000 0.275 136 L C -0.085 176.650 176.870 -0.225 0.000 1.115 136 L CA -0.253 54.513 54.840 -0.123 0.000 0.820 136 L CB 0.960 43.018 42.059 -0.003 0.000 1.135 136 L HN -0.082 nan 8.230 nan 0.000 0.445 137 S N 2.020 117.616 115.700 -0.173 0.000 2.528 137 S HA 0.140 4.610 4.470 -0.001 0.000 0.277 137 S C 1.554 175.998 174.600 -0.260 0.000 1.297 137 S CA 0.083 58.169 58.200 -0.191 0.000 1.052 137 S CB 0.560 63.687 63.200 -0.121 0.000 0.917 137 S HN 0.856 nan 8.310 nan 0.000 0.492 138 T N 2.208 116.540 114.554 -0.371 0.000 2.720 138 T HA -0.197 4.152 4.350 -0.001 0.000 0.268 138 T C 1.687 176.167 174.700 -0.366 0.000 1.037 138 T CA 1.488 63.205 62.100 -0.638 0.000 1.144 138 T CB -0.551 67.906 68.868 -0.684 0.000 0.864 138 T HN 0.798 nan 8.240 nan 0.000 0.444 139 E N 1.469 121.598 120.200 -0.118 0.000 2.209 139 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 139 E C 1.988 178.681 176.600 0.156 0.000 0.993 139 E CA 0.971 57.407 56.400 0.059 0.000 0.819 139 E CB -0.604 29.137 29.700 0.069 0.000 0.745 139 E HN 0.393 nan 8.360 nan 0.000 0.477 140 M N 0.669 120.297 119.600 0.047 0.000 2.319 140 M HA -0.013 4.467 4.480 -0.001 0.000 0.265 140 M C 2.329 178.699 176.300 0.117 0.000 1.068 140 M CA 0.410 55.769 55.300 0.097 0.000 1.118 140 M CB -0.630 31.966 32.600 -0.005 0.000 1.395 140 M HN 0.019 nan 8.290 nan 0.000 0.435 141 V N -0.353 119.601 119.914 0.067 0.000 2.252 141 V HA -0.310 3.810 4.120 -0.001 0.000 0.249 141 V C 2.578 178.770 176.094 0.162 0.000 1.056 141 V CA 2.270 64.670 62.300 0.166 0.000 1.022 141 V CB -1.080 30.884 31.823 0.236 0.000 0.641 141 V HN 0.507 nan 8.190 nan 0.000 0.445 142 S N -1.062 114.740 115.700 0.169 0.000 2.365 142 S HA -0.304 4.166 4.470 -0.001 0.000 0.225 142 S C 1.897 176.410 174.600 -0.145 0.000 1.039 142 S CA 2.393 60.645 58.200 0.087 0.000 1.033 142 S CB -0.399 62.824 63.200 0.039 0.000 0.887 142 S HN 0.794 nan 8.310 nan 0.000 0.447 143 H N 1.463 120.517 119.070 -0.027 0.000 2.357 143 H HA 0.021 4.577 4.556 -0.000 0.000 0.301 143 H C 2.138 177.372 175.328 -0.157 0.000 1.082 143 H CA 1.725 57.712 56.048 -0.102 0.000 1.342 143 H CB -0.190 29.546 29.762 -0.042 0.000 1.389 143 H HN 0.413 nan 8.280 nan 0.000 0.511 144 L N -0.462 120.793 121.223 0.053 0.000 2.291 144 L HA -0.019 4.321 4.340 -0.001 0.000 0.214 144 L C 1.683 178.543 176.870 -0.016 0.000 1.120 144 L CA 1.407 56.285 54.840 0.062 0.000 0.799 144 L CB -1.107 41.047 42.059 0.159 0.000 0.925 144 L HN 0.296 nan 8.230 nan 0.000 0.446 145 L N 0.108 121.221 121.223 -0.183 0.000 2.109 145 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 145 L C 2.986 179.353 176.870 -0.838 0.000 1.086 145 L CA 1.293 55.917 54.840 -0.360 0.000 0.760 145 L CB -0.390 41.457 42.059 -0.353 0.000 0.910 145 L HN 0.399 nan 8.230 nan 0.000 0.437 146 Q N -0.148 118.888 119.800 -1.273 0.000 2.079 146 Q HA -0.177 4.163 4.340 -0.001 0.000 0.200 146 Q C 2.251 177.657 176.000 -0.990 0.000 0.974 146 Q CA 1.995 56.883 55.803 -1.525 0.000 0.840 146 Q CB 0.110 28.171 28.738 -1.128 0.000 0.898 146 Q HN 0.409 nan 8.270 nan 0.000 0.430 147 S N 0.510 115.915 115.700 -0.493 0.000 2.382 147 S HA -0.142 4.327 4.470 -0.001 0.000 0.228 147 S C 1.435 175.954 174.600 -0.134 0.000 1.027 147 S CA 1.146 59.223 58.200 -0.205 0.000 0.991 147 S CB -0.501 62.679 63.200 -0.033 0.000 0.823 147 S HN 0.512 nan 8.310 nan 0.000 0.469 148 F N 2.908 122.722 119.950 -0.226 0.000 2.095 148 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 148 F C 2.347 178.059 175.800 -0.147 0.000 1.104 148 F CA 1.100 59.001 58.000 -0.165 0.000 1.232 148 F CB -0.884 38.006 39.000 -0.183 0.000 0.987 148 F HN 0.169 nan 8.300 nan 0.000 0.475 149 A N 0.286 122.863 122.820 -0.406 0.000 1.902 149 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 149 A C 2.117 179.641 177.584 -0.099 0.000 1.181 149 A CA 1.702 53.547 52.037 -0.319 0.000 0.623 149 A CB -1.400 17.542 19.000 -0.097 0.000 0.818 149 A HN 0.432 nan 8.150 nan 0.000 0.443 150 F N 0.114 119.955 119.950 -0.181 0.000 2.113 150 F HA -0.052 4.475 4.527 -0.001 0.000 0.297 150 F C 2.890 178.608 175.800 -0.136 0.000 1.103 150 F CA 0.351 58.278 58.000 -0.121 0.000 1.248 150 F CB -1.354 37.589 39.000 -0.095 0.000 0.999 150 F HN 0.279 nan 8.300 nan 0.000 0.475 151 A N -0.051 122.790 122.820 0.035 0.000 1.933 151 A HA -0.022 4.298 4.320 -0.001 0.000 0.218 151 A C 2.384 179.912 177.584 -0.092 0.000 1.175 151 A CA 1.821 53.839 52.037 -0.033 0.000 0.628 151 A CB -1.180 17.794 19.000 -0.044 0.000 0.814 151 A HN 0.280 nan 8.150 nan 0.000 0.444 152 A N -1.652 121.019 122.820 -0.247 0.000 2.119 152 A HA 0.381 4.700 4.320 -0.001 0.000 0.216 152 A C 1.816 179.379 177.584 -0.034 0.000 1.152 152 A CA 1.288 53.224 52.037 -0.168 0.000 0.708 152 A CB -0.998 17.720 19.000 -0.470 0.000 0.805 152 A HN 1.979 nan 8.150 nan 0.000 0.460 153 G N -0.791 107.995 108.800 -0.023 0.000 2.256 153 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.272 153 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.272 153 G C 0.140 175.074 174.900 0.057 0.000 1.076 153 G CA 0.667 45.784 45.100 0.029 0.000 0.882 153 G HN 1.821 nan 8.290 nan 0.000 0.497 154 V N -3.819 116.139 119.914 0.072 0.000 3.074 154 V HA 0.949 5.069 4.120 -0.001 0.000 0.314 154 V C 0.239 176.443 176.094 0.184 0.000 1.117 154 V CA -0.563 61.804 62.300 0.111 0.000 1.014 154 V CB 2.142 34.037 31.823 0.119 0.000 1.057 154 V HN 0.381 nan 8.190 nan 0.000 0.438 155 T N 4.314 118.988 114.554 0.200 0.000 2.744 155 T HA 0.697 5.047 4.350 -0.001 0.000 0.291 155 T C -0.742 174.140 174.700 0.304 0.000 0.957 155 T CA 0.045 62.319 62.100 0.290 0.000 1.002 155 T CB 0.704 69.723 68.868 0.251 0.000 0.919 155 T HN 0.848 nan 8.240 nan 0.000 0.468 156 L N 4.263 125.704 121.223 0.363 0.000 2.436 156 L HA 0.486 4.825 4.340 -0.001 0.000 0.268 156 L C -1.227 175.785 176.870 0.237 0.000 0.974 156 L CA -0.423 54.621 54.840 0.340 0.000 0.826 156 L CB 1.637 43.917 42.059 0.369 0.000 1.291 156 L HN 0.680 nan 8.230 nan 0.000 0.406 157 H N 6.030 125.108 119.070 0.015 0.000 2.658 157 H HA 0.533 5.088 4.556 -0.001 0.000 0.337 157 H C -1.068 174.194 175.328 -0.111 0.000 1.009 157 H CA -0.574 55.399 56.048 -0.124 0.000 1.231 157 H CB 2.180 31.897 29.762 -0.075 0.000 1.508 157 H HN 0.491 nan 8.280 nan 0.000 0.517 158 I N 3.661 124.163 120.570 -0.114 0.000 2.406 158 I HA 0.161 4.331 4.170 -0.001 0.000 0.290 158 I C -0.602 175.469 176.117 -0.076 0.000 0.999 158 I CA -0.401 60.862 61.300 -0.062 0.000 1.124 158 I CB 1.759 39.757 38.000 -0.004 0.000 1.289 158 I HN 0.489 nan 8.210 nan 0.000 0.441 159 D N 4.379 124.748 120.400 -0.052 0.000 2.757 159 D HA 0.156 4.795 4.640 -0.001 0.000 0.249 159 D C -0.883 175.418 176.300 0.002 0.000 1.168 159 D CA -0.284 53.712 54.000 -0.007 0.000 0.870 159 D CB 2.515 43.317 40.800 0.003 0.000 1.411 159 D HN 0.289 nan 8.370 nan 0.000 0.525 160 S N 2.468 118.183 115.700 0.026 0.000 2.474 160 S HA 0.171 4.641 4.470 -0.001 0.000 0.276 160 S C 1.404 176.072 174.600 0.113 0.000 1.227 160 S CA -0.584 57.622 58.200 0.009 0.000 1.050 160 S CB 0.185 63.309 63.200 -0.127 0.000 0.939 160 S HN 0.307 nan 8.310 nan 0.000 0.490 161 I N 4.738 125.365 120.570 0.095 0.000 2.585 161 I HA 0.161 4.331 4.170 -0.001 0.000 0.254 161 I C 1.202 177.371 176.117 0.087 0.000 1.129 161 I CA 0.926 62.293 61.300 0.111 0.000 1.455 161 I CB -1.049 37.047 38.000 0.161 0.000 1.111 161 I HN 0.754 nan 8.210 nan 0.000 0.433 162 R N -0.198 120.345 120.500 0.072 0.000 2.712 162 R HA 0.657 4.997 4.340 -0.001 0.000 0.272 162 R C -0.842 175.486 176.300 0.048 0.000 1.032 162 R CA -0.706 55.427 56.100 0.056 0.000 0.874 162 R CB 1.377 31.707 30.300 0.050 0.000 1.256 162 R HN 0.018 nan 8.270 nan 0.000 0.468 163 G N 0.362 109.189 108.800 0.044 0.000 2.368 163 G HA2 0.235 4.195 3.960 -0.001 0.000 0.301 163 G HA3 0.235 4.195 3.960 -0.001 0.000 0.301 163 G C -0.966 173.961 174.900 0.045 0.000 1.640 163 G CA -0.551 44.583 45.100 0.056 0.000 0.941 163 G HN 0.457 nan 8.290 nan 0.000 0.695 164 E N 0.077 120.314 120.200 0.063 0.000 2.378 164 E HA 0.042 4.392 4.350 -0.001 0.000 0.200 164 E C 0.881 177.499 176.600 0.029 0.000 0.882 164 E CA -0.181 56.242 56.400 0.039 0.000 1.061 164 E CB 0.054 29.775 29.700 0.036 0.000 1.049 164 E HN 0.450 nan 8.360 nan 0.000 0.494 165 N N 3.100 121.806 118.700 0.011 0.000 2.431 165 N HA -0.015 4.725 4.740 -0.001 0.000 0.265 165 N C 0.562 176.100 175.510 0.046 0.000 1.184 165 N CA 0.177 53.184 53.050 -0.071 0.000 0.943 165 N CB 0.440 38.678 38.487 -0.415 0.000 1.080 165 N HN 0.044 nan 8.380 nan 0.000 0.477 166 N N 2.950 121.705 118.700 0.092 0.000 2.205 166 N HA -0.190 4.550 4.740 -0.001 0.000 0.186 166 N C 0.775 176.411 175.510 0.211 0.000 1.015 166 N CA 1.274 54.449 53.050 0.208 0.000 0.862 166 N CB -0.230 38.346 38.487 0.149 0.000 0.986 166 N HN 0.665 nan 8.380 nan 0.000 0.429 167 H N 0.030 119.122 119.070 0.037 0.000 2.321 167 H HA 0.006 4.561 4.556 -0.000 0.000 0.300 167 H C 1.891 177.408 175.328 0.316 0.000 1.087 167 H CA 1.562 57.690 56.048 0.133 0.000 1.319 167 H CB -0.217 29.599 29.762 0.089 0.000 1.379 167 H HN 0.487 nan 8.280 nan 0.000 0.501 168 H N -0.669 118.561 119.070 0.266 0.000 2.353 168 H HA -0.097 4.459 4.556 -0.001 0.000 0.300 168 H C 2.227 177.649 175.328 0.158 0.000 1.090 168 H CA 0.961 57.118 56.048 0.181 0.000 1.327 168 H CB 0.100 29.938 29.762 0.126 0.000 1.383 168 H HN 0.257 nan 8.280 nan 0.000 0.508 169 I N 0.811 121.548 120.570 0.278 0.000 2.127 169 I HA -0.289 3.881 4.170 -0.001 0.000 0.241 169 I C 2.853 179.094 176.117 0.205 0.000 1.075 169 I CA 0.994 62.376 61.300 0.136 0.000 1.334 169 I CB -0.313 37.662 38.000 -0.042 0.000 1.040 169 I HN 0.287 nan 8.210 nan 0.000 0.405 170 A N 0.042 123.109 122.820 0.411 0.000 1.877 170 A HA -0.265 4.055 4.320 -0.001 0.000 0.216 170 A C 2.306 180.150 177.584 0.434 0.000 1.186 170 A CA 1.929 54.289 52.037 0.539 0.000 0.620 170 A CB -0.663 18.714 19.000 0.628 0.000 0.822 170 A HN 0.477 nan 8.150 nan 0.000 0.443 171 E N 0.214 120.604 120.200 0.317 0.000 2.072 171 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 171 E C 2.262 178.974 176.600 0.187 0.000 0.985 171 E CA 1.464 57.978 56.400 0.189 0.000 0.801 171 E CB -0.092 29.680 29.700 0.120 0.000 0.750 171 E HN 0.761 nan 8.360 nan 0.000 0.452 172 S N 0.360 116.155 115.700 0.158 0.000 2.399 172 S HA -0.108 4.362 4.470 -0.001 0.000 0.231 172 S C 2.149 176.804 174.600 0.091 0.000 1.022 172 S CA 0.933 59.193 58.200 0.099 0.000 0.983 172 S CB -0.195 63.053 63.200 0.080 0.000 0.803 172 S HN 0.348 nan 8.310 nan 0.000 0.480 173 A N 1.046 123.932 122.820 0.110 0.000 1.898 173 A HA 0.176 4.495 4.320 -0.001 0.000 0.216 173 A C 1.906 179.479 177.584 -0.017 0.000 1.181 173 A CA 1.155 53.207 52.037 0.025 0.000 0.620 173 A CB -1.049 17.951 19.000 0.001 0.000 0.819 173 A HN 0.509 nan 8.150 nan 0.000 0.442 174 F N 0.286 120.257 119.950 0.036 0.000 2.186 174 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 174 F C 2.343 178.153 175.800 0.017 0.000 1.090 174 F CA 1.787 59.796 58.000 0.015 0.000 1.307 174 F CB -0.067 38.936 39.000 0.005 0.000 1.019 174 F HN 0.121 nan 8.300 nan 0.000 0.489 175 K N -0.131 120.378 120.400 0.181 0.000 2.057 175 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 175 K C 2.322 178.941 176.600 0.031 0.000 1.050 175 K CA 1.141 57.477 56.287 0.081 0.000 0.935 175 K CB -0.462 32.023 32.500 -0.026 0.000 0.715 175 K HN 0.215 nan 8.250 nan 0.000 0.439 176 A N 1.416 124.247 122.820 0.018 0.000 1.933 176 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 176 A C 2.078 179.655 177.584 -0.011 0.000 1.175 176 A CA 1.174 53.209 52.037 -0.003 0.000 0.628 176 A CB -0.485 18.498 19.000 -0.028 0.000 0.814 176 A HN 0.248 nan 8.150 nan 0.000 0.444 177 L N -0.179 121.022 121.223 -0.036 0.000 2.017 177 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 177 L C 2.644 179.497 176.870 -0.027 0.000 1.073 177 L CA 2.200 57.003 54.840 -0.062 0.000 0.745 177 L CB -0.957 40.992 42.059 -0.182 0.000 0.894 177 L HN 0.339 nan 8.230 nan 0.000 0.432 178 A N -0.227 122.603 122.820 0.016 0.000 1.873 178 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 178 A C 2.268 179.892 177.584 0.066 0.000 1.193 178 A CA 2.315 54.387 52.037 0.058 0.000 0.629 178 A CB -1.069 18.023 19.000 0.153 0.000 0.826 178 A HN 0.528 nan 8.150 nan 0.000 0.447 179 L N -0.976 120.282 121.223 0.057 0.000 2.093 179 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 179 L C 3.072 179.958 176.870 0.027 0.000 1.085 179 L CA 0.972 55.841 54.840 0.048 0.000 0.755 179 L CB -0.585 41.496 42.059 0.037 0.000 0.904 179 L HN 0.443 nan 8.230 nan 0.000 0.435 180 A N 0.347 123.178 122.820 0.019 0.000 1.898 180 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 180 A C 2.243 179.846 177.584 0.032 0.000 1.181 180 A CA 1.425 53.467 52.037 0.008 0.000 0.620 180 A CB -0.596 18.423 19.000 0.032 0.000 0.819 180 A HN 0.324 nan 8.150 nan 0.000 0.442 181 I N -1.104 119.502 120.570 0.060 0.000 2.179 181 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 181 I C 2.714 178.908 176.117 0.129 0.000 1.088 181 I CA 1.647 63.020 61.300 0.122 0.000 1.357 181 I CB -0.290 37.769 38.000 0.098 0.000 1.051 181 I HN 0.368 nan 8.210 nan 0.000 0.409 182 R N 0.853 121.410 120.500 0.095 0.000 2.103 182 R HA -0.250 4.090 4.340 -0.001 0.000 0.242 182 R C 2.416 178.748 176.300 0.053 0.000 1.142 182 R CA 1.925 58.077 56.100 0.087 0.000 0.960 182 R CB -0.249 30.100 30.300 0.080 0.000 0.858 182 R HN 0.320 nan 8.270 nan 0.000 0.439 183 M N -0.299 119.311 119.600 0.017 0.000 2.099 183 M HA -0.104 4.376 4.480 -0.001 0.000 0.262 183 M C 2.117 178.410 176.300 -0.012 0.000 1.067 183 M CA 2.099 57.383 55.300 -0.027 0.000 1.124 183 M CB -0.123 32.407 32.600 -0.117 0.000 1.353 183 M HN 0.274 nan 8.290 nan 0.000 0.410 184 A N 1.008 123.836 122.820 0.012 0.000 1.930 184 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 184 A C 1.947 179.558 177.584 0.046 0.000 1.175 184 A CA 1.666 53.724 52.037 0.035 0.000 0.627 184 A CB -1.113 17.928 19.000 0.068 0.000 0.815 184 A HN 0.818 nan 8.150 nan 0.000 0.443 185 I N -1.314 119.299 120.570 0.071 0.000 3.578 185 I HA 0.089 4.259 4.170 -0.001 0.000 0.295 185 I C 0.818 176.949 176.117 0.023 0.000 1.280 185 I CA 0.330 61.656 61.300 0.043 0.000 1.347 185 I CB -0.510 37.528 38.000 0.063 0.000 1.051 185 I HN 0.223 nan 8.210 nan 0.000 0.460 186 S N 2.002 117.719 115.700 0.027 0.000 2.552 186 S HA 0.281 4.751 4.470 -0.001 0.000 0.289 186 S C 0.173 174.780 174.600 0.011 0.000 1.304 186 S CA -0.470 57.742 58.200 0.019 0.000 1.063 186 S CB 0.960 64.170 63.200 0.017 0.000 0.848 186 S HN 0.455 nan 8.310 nan 0.000 0.499 187 R N 0.934 121.439 120.500 0.008 0.000 2.893 187 R HA 0.894 5.234 4.340 -0.001 0.000 0.245 187 R C -0.386 175.918 176.300 0.006 0.000 1.192 187 R CA -0.848 55.254 56.100 0.004 0.000 1.077 187 R CB 1.599 31.898 30.300 -0.002 0.000 1.253 187 R HN 0.841 nan 8.270 nan 0.000 0.505 188 T N 0.000 114.556 114.554 0.004 0.000 3.816 188 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 188 T CA 0.000 62.103 62.100 0.005 0.000 1.349 188 T CB 0.000 68.873 68.868 0.009 0.000 0.612 188 T HN 0.000 nan 8.240 nan 0.000 0.658