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 1juo_1_A DATA FIRST_RESID 27 DATA SEQUENCE FPGQTQDPLY GYFAAVAGQD GQIDADELQR CLTQSGIAGG YKPFNLETCR DATA SEQUENCE LMVSMLDRDM SGTMGFNEFK ELWAVLNGWR QHFISFDTDR SGTVDPQELQ DATA SEQUENCE KALTTMGFRL SPQAVNSIAK RYSTNGKITF DDYIACCVKL RALTDSFRRR DATA SEQUENCE DTAQQGVVNF PYDDFIQCVM SV 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 27 F HA 0.000 nan 4.527 nan 0.000 0.279 27 F C 0.000 175.795 175.800 -0.008 0.000 0.967 27 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 27 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 28 P HA 0.192 nan 4.420 nan 0.000 0.221 28 P C 1.096 178.393 177.300 -0.005 0.000 1.155 28 P CA 1.654 64.751 63.100 -0.005 0.000 0.812 28 P CB 0.137 31.834 31.700 -0.004 0.000 0.801 29 G N 0.640 109.438 108.800 -0.004 0.000 3.820 29 G HA2 0.070 4.030 3.960 0.000 0.000 0.293 29 G HA3 0.070 4.030 3.960 0.000 0.000 0.293 29 G C 0.417 175.315 174.900 -0.004 0.000 1.152 29 G CA -0.257 44.841 45.100 -0.003 0.000 0.921 29 G HN 0.165 nan 8.290 nan 0.000 0.544 30 Q N 0.188 119.984 119.800 -0.007 0.000 2.354 30 Q HA 0.497 4.837 4.340 0.000 0.000 0.244 30 Q C -0.323 175.672 176.000 -0.009 0.000 0.969 30 Q CA 0.345 56.142 55.803 -0.009 0.000 0.885 30 Q CB 1.788 30.517 28.738 -0.015 0.000 1.241 30 Q HN 0.233 nan 8.270 nan 0.000 0.461 31 T N -0.001 114.547 114.554 -0.010 0.000 2.769 31 T HA 0.181 4.531 4.350 0.000 0.000 0.306 31 T C -1.624 173.067 174.700 -0.014 0.000 1.400 31 T CA -0.656 61.438 62.100 -0.010 0.000 1.007 31 T CB 1.676 70.543 68.868 -0.001 0.000 1.392 31 T HN 0.473 nan 8.240 nan 0.000 0.500 32 Q N 1.990 121.781 119.800 -0.015 0.000 2.286 32 Q HA 0.308 4.648 4.340 0.000 0.000 0.257 32 Q C -0.451 175.553 176.000 0.006 0.000 0.941 32 Q CA -0.144 55.646 55.803 -0.021 0.000 0.912 32 Q CB 0.811 29.536 28.738 -0.021 0.000 1.192 32 Q HN 0.564 nan 8.270 nan 0.000 0.410 33 D N 5.374 125.790 120.400 0.027 0.000 2.343 33 D HA 0.057 4.697 4.640 0.000 0.000 0.255 33 D C -1.548 174.809 176.300 0.094 0.000 1.187 33 D CA -1.556 52.501 54.000 0.095 0.000 0.875 33 D CB 1.278 42.219 40.800 0.234 0.000 1.136 33 D HN 0.499 nan 8.370 nan 0.000 0.469 34 P HA -0.123 nan 4.420 nan 0.000 0.219 34 P C 1.668 178.971 177.300 0.005 0.000 1.146 34 P CA 0.667 63.768 63.100 0.001 0.000 0.808 34 P CB 0.428 32.123 31.700 -0.008 0.000 0.779 35 L N -2.470 118.817 121.223 0.107 0.000 2.395 35 L HA -0.081 4.259 4.340 0.000 0.000 0.218 35 L C 2.717 179.881 176.870 0.490 0.000 1.130 35 L CA 0.582 55.590 54.840 0.280 0.000 0.826 35 L CB -0.886 41.260 42.059 0.144 0.000 0.941 35 L HN -0.107 nan 8.230 nan 0.000 0.451 36 Y N 1.163 121.558 120.300 0.159 0.000 2.224 36 Y HA -0.189 4.362 4.550 0.000 0.000 0.289 36 Y C 2.277 178.126 175.900 -0.086 0.000 1.146 36 Y CA 1.301 59.269 58.100 -0.220 0.000 1.182 36 Y CB -0.585 37.548 38.460 -0.546 0.000 0.983 36 Y HN 0.090 nan 8.280 nan 0.000 0.524 37 G N -0.754 107.919 108.800 -0.212 0.000 2.514 37 G HA2 -0.346 3.614 3.960 0.000 0.000 0.217 37 G HA3 -0.346 3.614 3.960 0.000 0.000 0.217 37 G C 1.399 176.135 174.900 -0.274 0.000 1.198 37 G CA 1.368 46.273 45.100 -0.324 0.000 0.780 37 G HN 0.481 nan 8.290 nan 0.000 0.565 38 Y N -0.248 120.027 120.300 -0.041 0.000 2.114 38 Y HA -0.114 4.436 4.550 0.000 0.000 0.282 38 Y C 2.429 178.253 175.900 -0.127 0.000 1.165 38 Y CA 1.206 59.291 58.100 -0.025 0.000 1.148 38 Y CB -1.035 37.488 38.460 0.106 0.000 0.972 38 Y HN 0.224 nan 8.280 nan 0.000 0.504 39 F N 0.201 120.060 119.950 -0.151 0.000 2.075 39 F HA -0.175 4.352 4.527 0.000 0.000 0.297 39 F C 2.425 177.992 175.800 -0.388 0.000 1.113 39 F CA 1.437 59.228 58.000 -0.348 0.000 1.218 39 F CB -0.744 38.128 39.000 -0.214 0.000 0.984 39 F HN -0.021 nan 8.300 nan 0.000 0.472 40 A N 0.311 122.842 122.820 -0.482 0.000 1.978 40 A HA -0.130 4.190 4.320 0.000 0.000 0.220 40 A C 2.299 179.679 177.584 -0.341 0.000 1.170 40 A CA 1.688 53.414 52.037 -0.518 0.000 0.636 40 A CB -1.581 16.980 19.000 -0.731 0.000 0.810 40 A HN 0.515 nan 8.150 nan 0.000 0.448 41 A N -0.554 122.099 122.820 -0.277 0.000 2.125 41 A HA 0.110 4.430 4.320 0.000 0.000 0.219 41 A C 1.912 179.383 177.584 -0.189 0.000 1.156 41 A CA 2.006 53.933 52.037 -0.184 0.000 0.671 41 A CB -0.591 18.341 19.000 -0.114 0.000 0.794 41 A HN 1.275 nan 8.150 nan 0.000 0.459 42 V N -5.707 114.038 119.914 -0.282 0.000 3.485 42 V HA 0.562 4.682 4.120 0.000 0.000 0.280 42 V C 1.808 177.696 176.094 -0.344 0.000 1.495 42 V CA 0.709 62.848 62.300 -0.268 0.000 1.018 42 V CB -0.332 31.344 31.823 -0.244 0.000 0.818 42 V HN 0.341 nan 8.190 nan 0.000 0.436 43 A N 0.809 123.325 122.820 -0.507 0.000 2.206 43 A HA 0.527 4.847 4.320 0.000 0.000 0.211 43 A C 1.953 179.406 177.584 -0.219 0.000 1.158 43 A CA 1.355 53.102 52.037 -0.482 0.000 0.761 43 A CB -1.050 17.494 19.000 -0.760 0.000 0.801 43 A HN 1.737 nan 8.150 nan 0.000 0.473 44 G N -0.058 108.639 108.800 -0.173 0.000 2.566 44 G HA2 -0.340 3.620 3.960 0.000 0.000 0.280 44 G HA3 -0.340 3.620 3.960 0.000 0.000 0.280 44 G C 0.458 175.326 174.900 -0.054 0.000 1.225 44 G CA 0.403 45.446 45.100 -0.095 0.000 0.966 44 G HN 0.717 nan 8.290 nan 0.000 0.560 45 Q N 0.972 120.757 119.800 -0.026 0.000 2.319 45 Q HA 0.170 4.510 4.340 0.000 0.000 0.202 45 Q C 1.038 177.052 176.000 0.023 0.000 0.896 45 Q CA 1.454 57.258 55.803 0.002 0.000 0.942 45 Q CB 0.511 29.249 28.738 0.000 0.000 1.083 45 Q HN 0.827 nan 8.270 nan 0.000 0.510 46 D N -0.557 119.858 120.400 0.025 0.000 2.431 46 D HA 0.165 4.805 4.640 0.000 0.000 0.213 46 D C 1.050 177.409 176.300 0.098 0.000 1.130 46 D CA 0.181 54.211 54.000 0.051 0.000 0.834 46 D CB 0.011 40.833 40.800 0.036 0.000 0.985 46 D HN 0.174 nan 8.370 nan 0.000 0.504 47 G N 0.251 109.125 108.800 0.123 0.000 2.258 47 G HA2 -0.325 3.635 3.960 0.000 0.000 0.274 47 G HA3 -0.325 3.635 3.960 0.000 0.000 0.274 47 G C -0.006 175.104 174.900 0.351 0.000 1.021 47 G CA 0.597 45.867 45.100 0.284 0.000 0.798 47 G HN 0.555 nan 8.290 nan 0.000 0.507 48 Q N -0.485 119.407 119.800 0.154 0.000 2.375 48 Q HA 0.774 5.114 4.340 0.000 0.000 0.271 48 Q C 0.041 176.039 176.000 -0.003 0.000 1.074 48 Q CA -0.874 55.022 55.803 0.155 0.000 0.808 48 Q CB 1.715 30.518 28.738 0.108 0.000 1.327 48 Q HN 0.833 nan 8.270 nan 0.000 0.441 49 I N -0.851 119.733 120.570 0.024 0.000 2.647 49 I HA 0.689 4.859 4.170 0.000 0.000 0.295 49 I C -0.817 175.305 176.117 0.009 0.000 1.078 49 I CA -1.143 60.113 61.300 -0.074 0.000 1.048 49 I CB 2.098 39.977 38.000 -0.202 0.000 1.239 49 I HN 0.544 nan 8.210 nan 0.000 0.421 50 D N 4.665 125.059 120.400 -0.009 0.000 2.506 50 D HA 0.468 5.108 4.640 0.000 0.000 0.272 50 D C 1.205 177.521 176.300 0.027 0.000 1.214 50 D CA -0.267 53.743 54.000 0.017 0.000 1.067 50 D CB 1.074 41.879 40.800 0.007 0.000 1.117 50 D HN 0.660 nan 8.370 nan 0.000 0.578 51 A N -0.396 122.445 122.820 0.035 0.000 1.978 51 A HA -0.216 4.105 4.320 0.000 0.000 0.220 51 A C 1.764 179.375 177.584 0.045 0.000 1.170 51 A CA 2.234 54.298 52.037 0.046 0.000 0.636 51 A CB -1.131 17.891 19.000 0.037 0.000 0.810 51 A HN 0.754 nan 8.150 nan 0.000 0.448 52 D N -0.462 119.954 120.400 0.027 0.000 2.084 52 D HA -0.157 4.483 4.640 0.000 0.000 0.196 52 D C 1.917 178.226 176.300 0.015 0.000 0.985 52 D CA 1.713 55.727 54.000 0.023 0.000 0.826 52 D CB -0.190 40.615 40.800 0.009 0.000 0.978 52 D HN 0.615 nan 8.370 nan 0.000 0.456 53 E N -0.374 119.818 120.200 -0.013 0.000 2.110 53 E HA -0.151 4.199 4.350 0.000 0.000 0.193 53 E C 2.141 178.720 176.600 -0.035 0.000 0.988 53 E CA 0.570 56.939 56.400 -0.051 0.000 0.804 53 E CB -0.196 29.440 29.700 -0.107 0.000 0.745 53 E HN 0.276 nan 8.360 nan 0.000 0.458 54 L N 1.551 122.781 121.223 0.011 0.000 2.079 54 L HA -0.229 4.111 4.340 0.000 0.000 0.210 54 L C 2.384 179.340 176.870 0.144 0.000 1.081 54 L CA 1.827 56.718 54.840 0.085 0.000 0.752 54 L CB -0.451 41.694 42.059 0.144 0.000 0.896 54 L HN 0.076 nan 8.230 nan 0.000 0.433 55 Q N -0.170 119.703 119.800 0.122 0.000 2.124 55 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 55 Q C 2.371 178.448 176.000 0.128 0.000 0.977 55 Q CA 1.721 57.616 55.803 0.154 0.000 0.850 55 Q CB -0.042 28.768 28.738 0.120 0.000 0.901 55 Q HN 0.578 nan 8.270 nan 0.000 0.429 56 R N -0.198 120.346 120.500 0.073 0.000 2.062 56 R HA -0.118 4.222 4.340 0.000 0.000 0.231 56 R C 2.802 179.140 176.300 0.062 0.000 1.136 56 R CA 1.548 57.679 56.100 0.052 0.000 0.948 56 R CB -0.713 29.596 30.300 0.015 0.000 0.845 56 R HN 0.541 nan 8.270 nan 0.000 0.430 57 C N 0.160 119.488 119.300 0.046 0.000 2.432 57 C HA 0.074 4.534 4.460 0.000 0.000 0.280 57 C C 2.416 177.494 174.990 0.147 0.000 1.353 57 C CA 0.134 59.191 59.018 0.065 0.000 1.766 57 C CB -1.088 26.620 27.740 -0.054 0.000 1.924 57 C HN 0.381 nan 8.230 nan 0.000 0.509 58 L N 1.247 122.615 121.223 0.242 0.000 2.093 58 L HA -0.093 4.247 4.340 0.000 0.000 0.208 58 L C 3.010 179.977 176.870 0.162 0.000 1.085 58 L CA 2.023 57.060 54.840 0.328 0.000 0.755 58 L CB -0.879 41.447 42.059 0.444 0.000 0.904 58 L HN 0.426 nan 8.230 nan 0.000 0.435 59 T N -1.093 113.527 114.554 0.110 0.000 2.708 59 T HA -0.200 4.150 4.350 0.000 0.000 0.266 59 T C 1.886 176.594 174.700 0.013 0.000 1.037 59 T CA 1.067 63.193 62.100 0.043 0.000 1.146 59 T CB -0.123 68.772 68.868 0.046 0.000 0.865 59 T HN 0.305 nan 8.240 nan 0.000 0.435 60 Q N 1.343 121.152 119.800 0.015 0.000 2.050 60 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 60 Q C 2.816 178.690 176.000 -0.209 0.000 0.980 60 Q CA 1.756 57.571 55.803 0.019 0.000 0.840 60 Q CB -0.966 27.873 28.738 0.169 0.000 0.898 60 Q HN 0.712 nan 8.270 nan 0.000 0.424 61 S N -0.136 115.213 115.700 -0.585 0.000 2.440 61 S HA -0.108 4.363 4.470 0.000 0.000 0.240 61 S C 1.573 176.087 174.600 -0.142 0.000 1.014 61 S CA 1.352 58.993 58.200 -0.932 0.000 0.980 61 S CB -0.610 62.386 63.200 -0.340 0.000 0.775 61 S HN 0.591 nan 8.310 nan 0.000 0.499 62 G N 0.671 109.458 108.800 -0.023 0.000 2.160 62 G HA2 -0.291 3.669 3.960 0.000 0.000 0.251 62 G HA3 -0.291 3.669 3.960 0.000 0.000 0.251 62 G C 0.429 175.359 174.900 0.050 0.000 1.008 62 G CA 0.394 45.510 45.100 0.027 0.000 0.724 62 G HN 0.760 nan 8.290 nan 0.000 0.514 63 I N 0.718 121.350 120.570 0.103 0.000 2.361 63 I HA 0.210 4.380 4.170 0.000 0.000 0.251 63 I C 2.416 178.500 176.117 -0.056 0.000 1.133 63 I CA 2.190 63.473 61.300 -0.029 0.000 1.413 63 I CB -0.196 37.789 38.000 -0.026 0.000 1.073 63 I HN 0.588 nan 8.210 nan 0.000 0.424 64 A N 0.362 123.114 122.820 -0.114 0.000 2.310 64 A HA 0.460 4.780 4.320 0.000 0.000 0.230 64 A C 1.737 179.145 177.584 -0.293 0.000 1.294 64 A CA 0.479 52.380 52.037 -0.226 0.000 0.898 64 A CB -1.876 16.898 19.000 -0.376 0.000 0.917 64 A HN 0.648 nan 8.150 nan 0.000 0.491 65 G N 0.303 108.942 108.800 -0.268 0.000 2.627 65 G HA2 -0.295 3.665 3.960 0.000 0.000 0.400 65 G HA3 -0.295 3.665 3.960 0.000 0.000 0.400 65 G C 1.407 176.104 174.900 -0.338 0.000 1.334 65 G CA 0.761 45.667 45.100 -0.323 0.000 0.960 65 G HN 1.203 nan 8.290 nan 0.000 0.533 66 G N -1.108 107.396 108.800 -0.493 0.000 2.408 66 G HA2 0.173 4.133 3.960 0.000 0.000 0.217 66 G HA3 0.173 4.133 3.960 0.000 0.000 0.217 66 G C 0.994 175.746 174.900 -0.246 0.000 1.150 66 G CA 0.875 45.766 45.100 -0.348 0.000 0.776 66 G HN 0.680 nan 8.290 nan 0.000 0.542 67 Y N 0.836 121.011 120.300 -0.208 0.000 2.648 67 Y HA 0.275 4.825 4.550 0.000 0.000 0.353 67 Y C 1.406 177.228 175.900 -0.129 0.000 1.271 67 Y CA 0.007 57.993 58.100 -0.190 0.000 1.483 67 Y CB 0.327 38.547 38.460 -0.401 0.000 1.359 67 Y HN 0.266 nan 8.280 nan 0.000 0.669 68 K N 1.424 121.904 120.400 0.133 0.000 2.258 68 K HA 0.314 4.634 4.320 0.000 0.000 0.264 68 K C -2.576 174.018 176.600 -0.011 0.000 1.007 68 K CA -1.803 54.518 56.287 0.057 0.000 0.941 68 K CB -0.873 31.674 32.500 0.078 0.000 0.966 68 K HN 0.390 nan 8.250 nan 0.000 0.480 69 P HA 0.218 nan 4.420 nan 0.000 0.270 69 P C -0.630 176.654 177.300 -0.028 0.000 1.223 69 P CA -0.482 62.560 63.100 -0.098 0.000 0.785 69 P CB 0.149 31.843 31.700 -0.011 0.000 0.923 70 F N 0.517 120.536 119.950 0.115 0.000 2.459 70 F HA 0.151 4.678 4.527 0.000 0.000 0.346 70 F C 1.511 177.345 175.800 0.056 0.000 1.128 70 F CA 0.045 58.092 58.000 0.077 0.000 1.268 70 F CB -0.435 38.607 39.000 0.071 0.000 1.161 70 F HN 0.244 nan 8.300 nan 0.000 0.583 71 N N 1.336 120.188 118.700 0.254 0.000 2.354 71 N HA 0.089 4.829 4.740 0.000 0.000 0.246 71 N C 1.046 176.627 175.510 0.118 0.000 1.285 71 N CA -0.743 52.392 53.050 0.142 0.000 0.925 71 N CB 0.628 39.175 38.487 0.099 0.000 1.174 71 N HN 0.543 nan 8.380 nan 0.000 0.478 72 L N 1.595 122.867 121.223 0.081 0.000 2.141 72 L HA -0.107 4.233 4.340 0.000 0.000 0.209 72 L C 2.071 178.966 176.870 0.042 0.000 1.094 72 L CA 1.751 56.629 54.840 0.062 0.000 0.763 72 L CB -0.633 41.454 42.059 0.046 0.000 0.908 72 L HN 0.639 nan 8.230 nan 0.000 0.437 73 E N -0.702 119.519 120.200 0.035 0.000 2.077 73 E HA -0.177 4.173 4.350 0.000 0.000 0.193 73 E C 1.944 178.541 176.600 -0.004 0.000 0.989 73 E CA 2.076 58.485 56.400 0.015 0.000 0.800 73 E CB -0.473 29.238 29.700 0.017 0.000 0.746 73 E HN 0.519 nan 8.360 nan 0.000 0.452 74 T N -0.504 114.044 114.554 -0.011 0.000 2.821 74 T HA -0.138 4.213 4.350 0.000 0.000 0.267 74 T C 1.994 176.637 174.700 -0.095 0.000 1.046 74 T CA 1.236 63.284 62.100 -0.086 0.000 1.139 74 T CB -0.562 68.225 68.868 -0.136 0.000 0.871 74 T HN 0.282 nan 8.240 nan 0.000 0.454 75 C N 1.114 120.402 119.300 -0.021 0.000 2.450 75 C HA 0.089 4.549 4.460 0.000 0.000 0.279 75 C C 2.853 177.852 174.990 0.015 0.000 1.335 75 C CA 0.125 59.150 59.018 0.012 0.000 1.749 75 C CB -0.949 26.838 27.740 0.078 0.000 1.963 75 C HN 0.516 nan 8.230 nan 0.000 0.501 76 R N 0.483 120.988 120.500 0.009 0.000 2.092 76 R HA -0.040 4.300 4.340 0.000 0.000 0.231 76 R C 2.040 178.339 176.300 -0.003 0.000 1.119 76 R CA 1.161 57.266 56.100 0.009 0.000 0.970 76 R CB -0.292 30.011 30.300 0.005 0.000 0.864 76 R HN 0.531 nan 8.270 nan 0.000 0.440 77 L N -0.068 121.142 121.223 -0.023 0.000 2.093 77 L HA -0.152 4.188 4.340 0.000 0.000 0.208 77 L C 2.466 179.325 176.870 -0.018 0.000 1.085 77 L CA 1.199 56.020 54.840 -0.032 0.000 0.755 77 L CB -0.288 41.733 42.059 -0.063 0.000 0.904 77 L HN 0.243 nan 8.230 nan 0.000 0.435 78 M N -0.949 118.638 119.600 -0.022 0.000 2.117 78 M HA -0.180 4.300 4.480 0.000 0.000 0.262 78 M C 2.314 178.638 176.300 0.040 0.000 1.065 78 M CA 1.394 56.697 55.300 0.004 0.000 1.114 78 M CB -0.320 32.275 32.600 -0.008 0.000 1.361 78 M HN 0.069 nan 8.290 nan 0.000 0.408 79 V N -0.718 119.224 119.914 0.047 0.000 2.261 79 V HA -0.267 3.853 4.120 0.000 0.000 0.246 79 V C 2.435 178.555 176.094 0.044 0.000 1.047 79 V CA 2.182 64.519 62.300 0.062 0.000 1.015 79 V CB -0.835 31.023 31.823 0.057 0.000 0.642 79 V HN 0.505 nan 8.190 nan 0.000 0.446 80 S N -0.652 115.064 115.700 0.027 0.000 2.370 80 S HA -0.293 4.177 4.470 0.000 0.000 0.226 80 S C 2.037 176.651 174.600 0.023 0.000 1.033 80 S CA 2.370 60.580 58.200 0.018 0.000 1.011 80 S CB -0.417 62.783 63.200 0.001 0.000 0.852 80 S HN 0.555 nan 8.310 nan 0.000 0.457 81 M N -0.131 119.486 119.600 0.028 0.000 2.358 81 M HA 0.032 4.512 4.480 0.000 0.000 0.264 81 M C 0.799 177.123 176.300 0.040 0.000 1.064 81 M CA 1.452 56.776 55.300 0.040 0.000 1.093 81 M CB 0.010 32.644 32.600 0.056 0.000 1.401 81 M HN 0.352 nan 8.290 nan 0.000 0.440 82 L N -1.034 120.213 121.223 0.040 0.000 2.906 82 L HA 0.182 4.522 4.340 0.000 0.000 0.255 82 L C 0.185 177.081 176.870 0.043 0.000 1.166 82 L CA -0.378 54.485 54.840 0.038 0.000 0.977 82 L CB 0.332 42.416 42.059 0.041 0.000 1.313 82 L HN -0.026 nan 8.230 nan 0.000 0.549 83 D N 1.144 121.569 120.400 0.042 0.000 2.767 83 D HA 0.017 4.657 4.640 0.000 0.000 0.231 83 D C 1.458 177.778 176.300 0.033 0.000 1.105 83 D CA 0.155 54.180 54.000 0.041 0.000 1.024 83 D CB 0.301 41.123 40.800 0.037 0.000 1.123 83 D HN 0.127 nan 8.370 nan 0.000 0.470 84 R N 0.501 121.020 120.500 0.032 0.000 2.170 84 R HA -0.140 4.200 4.340 0.000 0.000 0.242 84 R C 0.680 176.995 176.300 0.025 0.000 1.145 84 R CA 1.461 57.577 56.100 0.027 0.000 0.984 84 R CB 0.018 30.333 30.300 0.024 0.000 0.869 84 R HN 0.345 nan 8.270 nan 0.000 0.455 85 D N -1.071 119.347 120.400 0.029 0.000 2.462 85 D HA 0.022 4.662 4.640 0.000 0.000 0.221 85 D C 0.113 176.428 176.300 0.026 0.000 1.173 85 D CA -0.240 53.776 54.000 0.027 0.000 0.831 85 D CB 0.260 41.078 40.800 0.029 0.000 1.001 85 D HN -0.159 nan 8.370 nan 0.000 0.499 86 M N 1.160 120.775 119.600 0.025 0.000 2.212 86 M HA -0.187 4.293 4.480 0.000 0.000 0.193 86 M C 0.700 177.014 176.300 0.024 0.000 0.493 86 M CA 0.783 56.096 55.300 0.022 0.000 0.427 86 M CB -2.681 29.929 32.600 0.016 0.000 1.120 86 M HN 0.374 nan 8.290 nan 0.000 0.929 87 S N -2.547 113.171 115.700 0.030 0.000 2.539 87 S HA 0.452 4.922 4.470 0.000 0.000 0.221 87 S C 1.476 176.095 174.600 0.031 0.000 0.987 87 S CA 0.918 59.136 58.200 0.031 0.000 0.929 87 S CB 0.781 64.004 63.200 0.038 0.000 0.832 87 S HN 1.459 nan 8.310 nan 0.000 0.492 88 G N 1.340 110.159 108.800 0.032 0.000 2.155 88 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 88 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 88 G C 0.236 175.160 174.900 0.041 0.000 0.983 88 G CA 0.773 45.892 45.100 0.031 0.000 0.676 88 G HN 1.331 nan 8.290 nan 0.000 0.528 89 T N -3.254 111.332 114.554 0.054 0.000 2.831 89 T HA 0.808 5.158 4.350 0.000 0.000 0.287 89 T C -0.335 174.426 174.700 0.103 0.000 1.070 89 T CA -0.134 62.009 62.100 0.072 0.000 1.010 89 T CB 2.571 71.479 68.868 0.067 0.000 1.264 89 T HN 0.981 nan 8.240 nan 0.000 0.532 90 M N 0.584 120.274 119.600 0.150 0.000 2.378 90 M HA 0.616 5.096 4.480 0.000 0.000 0.289 90 M C -0.497 175.989 176.300 0.309 0.000 1.136 90 M CA -0.430 54.991 55.300 0.201 0.000 0.917 90 M CB 1.946 34.684 32.600 0.228 0.000 1.669 90 M HN 1.076 nan 8.290 nan 0.000 0.461 91 G N 1.429 110.375 108.800 0.243 0.000 2.502 91 G HA2 0.356 4.316 3.960 0.000 0.000 0.305 91 G HA3 0.356 4.316 3.960 0.000 0.000 0.305 91 G C -0.162 174.751 174.900 0.021 0.000 1.190 91 G CA -0.536 44.716 45.100 0.253 0.000 0.933 91 G HN 0.838 nan 8.290 nan 0.000 0.503 92 F N 0.733 120.391 119.950 -0.488 0.000 2.126 92 F HA -0.174 4.353 4.527 0.000 0.000 0.299 92 F C 2.360 178.015 175.800 -0.241 0.000 1.096 92 F CA 1.886 59.369 58.000 -0.862 0.000 1.255 92 F CB -0.045 38.555 39.000 -0.668 0.000 0.997 92 F HN 0.347 nan 8.300 nan 0.000 0.479 93 N N 0.667 119.203 118.700 -0.273 0.000 2.166 93 N HA -0.176 4.564 4.740 0.000 0.000 0.186 93 N C 1.658 177.038 175.510 -0.218 0.000 1.019 93 N CA 1.694 54.576 53.050 -0.279 0.000 0.856 93 N CB -0.422 38.006 38.487 -0.098 0.000 0.993 93 N HN 0.427 nan 8.380 nan 0.000 0.426 94 E N 0.047 120.187 120.200 -0.100 0.000 2.106 94 E HA -0.071 4.279 4.350 0.000 0.000 0.192 94 E C 1.565 178.164 176.600 -0.002 0.000 0.984 94 E CA 0.393 56.778 56.400 -0.025 0.000 0.806 94 E CB -0.308 29.424 29.700 0.053 0.000 0.750 94 E HN 0.272 nan 8.360 nan 0.000 0.458 95 F N 2.061 121.910 119.950 -0.169 0.000 2.134 95 F HA -0.175 4.352 4.527 0.000 0.000 0.299 95 F C 1.631 177.346 175.800 -0.141 0.000 1.097 95 F CA 1.432 59.378 58.000 -0.089 0.000 1.264 95 F CB 0.033 38.989 39.000 -0.073 0.000 1.001 95 F HN -0.154 nan 8.300 nan 0.000 0.479 96 K N 0.279 120.434 120.400 -0.408 0.000 2.032 96 K HA -0.220 4.100 4.320 0.000 0.000 0.209 96 K C 1.995 178.465 176.600 -0.218 0.000 1.048 96 K CA 1.970 58.012 56.287 -0.408 0.000 0.927 96 K CB -0.554 31.658 32.500 -0.481 0.000 0.712 96 K HN 0.429 nan 8.250 nan 0.000 0.441 97 E N 1.150 121.240 120.200 -0.184 0.000 2.058 97 E HA -0.180 4.170 4.350 0.000 0.000 0.194 97 E C 2.134 178.638 176.600 -0.159 0.000 0.997 97 E CA 0.784 57.101 56.400 -0.139 0.000 0.801 97 E CB -0.134 29.502 29.700 -0.107 0.000 0.746 97 E HN 0.197 nan 8.360 nan 0.000 0.450 98 L N 0.900 122.030 121.223 -0.155 0.000 2.013 98 L HA -0.225 4.115 4.340 0.000 0.000 0.212 98 L C 2.344 179.091 176.870 -0.205 0.000 1.073 98 L CA 1.690 56.428 54.840 -0.169 0.000 0.753 98 L CB -0.515 41.493 42.059 -0.083 0.000 0.890 98 L HN 0.522 nan 8.230 nan 0.000 0.432 99 W N 0.780 121.828 121.300 -0.420 0.000 2.338 99 W HA -0.285 4.375 4.660 0.000 0.000 0.304 99 W C 2.287 178.657 176.519 -0.249 0.000 1.212 99 W CA 2.064 59.195 57.345 -0.356 0.000 1.264 99 W CB -0.265 28.932 29.460 -0.439 0.000 1.142 99 W HN 0.310 nan 8.180 nan 0.000 0.512 100 A N 0.363 123.122 122.820 -0.102 0.000 1.902 100 A HA -0.175 4.145 4.320 0.000 0.000 0.217 100 A C 2.150 179.533 177.584 -0.334 0.000 1.181 100 A CA 2.432 54.368 52.037 -0.170 0.000 0.623 100 A CB -1.141 17.797 19.000 -0.102 0.000 0.818 100 A HN 0.141 nan 8.150 nan 0.000 0.443 101 V N 0.146 119.810 119.914 -0.417 0.000 2.307 101 V HA -0.229 3.891 4.120 0.000 0.000 0.245 101 V C 2.555 178.130 176.094 -0.866 0.000 1.045 101 V CA 1.834 63.704 62.300 -0.717 0.000 1.024 101 V CB -0.800 30.540 31.823 -0.805 0.000 0.651 101 V HN 0.560 nan 8.190 nan 0.000 0.449 102 L N -0.011 120.870 121.223 -0.570 0.000 2.079 102 L HA -0.221 4.119 4.340 0.000 0.000 0.210 102 L C 2.303 179.050 176.870 -0.206 0.000 1.081 102 L CA 1.928 56.597 54.840 -0.286 0.000 0.752 102 L CB -0.778 41.197 42.059 -0.140 0.000 0.896 102 L HN 0.420 nan 8.230 nan 0.000 0.433 103 N N -0.097 118.357 118.700 -0.409 0.000 2.120 103 N HA -0.138 4.602 4.740 0.000 0.000 0.188 103 N C 1.880 177.296 175.510 -0.157 0.000 1.024 103 N CA 1.309 54.155 53.050 -0.340 0.000 0.852 103 N CB -0.218 37.984 38.487 -0.475 0.000 1.003 103 N HN 0.304 nan 8.380 nan 0.000 0.424 104 G N -0.142 108.525 108.800 -0.222 0.000 2.418 104 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 104 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 104 G C 0.796 175.767 174.900 0.119 0.000 1.158 104 G CA 0.545 45.556 45.100 -0.148 0.000 0.771 104 G HN 0.307 nan 8.290 nan 0.000 0.545 105 W N 0.609 121.993 121.300 0.140 0.000 2.418 105 W HA 0.160 4.820 4.660 0.000 0.000 0.292 105 W C 2.617 179.435 176.519 0.499 0.000 1.213 105 W CA 0.382 57.927 57.345 0.334 0.000 1.283 105 W CB -0.781 28.793 29.460 0.189 0.000 1.119 105 W HN 0.203 nan 8.180 nan 0.000 0.542 106 R N 0.742 121.608 120.500 0.610 0.000 2.075 106 R HA -0.212 4.128 4.340 0.000 0.000 0.232 106 R C 2.196 178.766 176.300 0.451 0.000 1.126 106 R CA 1.943 58.418 56.100 0.625 0.000 0.963 106 R CB -0.418 30.136 30.300 0.424 0.000 0.858 106 R HN 0.017 nan 8.270 nan 0.000 0.435 107 Q N 0.006 119.961 119.800 0.260 0.000 2.077 107 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 107 Q C 1.649 177.790 176.000 0.235 0.000 0.989 107 Q CA 2.315 58.204 55.803 0.143 0.000 0.853 107 Q CB -0.311 28.416 28.738 -0.020 0.000 0.907 107 Q HN 0.608 nan 8.270 nan 0.000 0.418 108 H N -1.716 117.563 119.070 0.349 0.000 2.353 108 H HA -0.101 4.455 4.556 0.000 0.000 0.300 108 H C 1.592 177.179 175.328 0.431 0.000 1.090 108 H CA 1.127 57.410 56.048 0.392 0.000 1.327 108 H CB -0.151 29.868 29.762 0.428 0.000 1.383 108 H HN 0.347 nan 8.280 nan 0.000 0.508 109 F N 1.023 121.176 119.950 0.338 0.000 2.134 109 F HA -0.202 4.325 4.527 0.000 0.000 0.299 109 F C 2.084 177.990 175.800 0.176 0.000 1.097 109 F CA 1.218 59.227 58.000 0.014 0.000 1.264 109 F CB -0.312 38.587 39.000 -0.169 0.000 1.001 109 F HN 0.062 nan 8.300 nan 0.000 0.479 110 I N 0.198 121.002 120.570 0.389 0.000 2.208 110 I HA -0.338 3.832 4.170 0.000 0.000 0.245 110 I C 2.335 178.496 176.117 0.075 0.000 1.097 110 I CA 1.681 63.121 61.300 0.233 0.000 1.363 110 I CB -0.699 37.425 38.000 0.205 0.000 1.051 110 I HN 0.286 nan 8.210 nan 0.000 0.413 111 S N -0.348 115.408 115.700 0.092 0.000 2.723 111 S HA -0.013 4.457 4.470 0.000 0.000 0.231 111 S C 1.046 175.370 174.600 -0.460 0.000 0.967 111 S CA 0.625 58.750 58.200 -0.125 0.000 0.958 111 S CB -0.541 62.596 63.200 -0.106 0.000 0.778 111 S HN 0.428 nan 8.310 nan 0.000 0.537 112 F N -0.048 119.802 119.950 -0.167 0.000 2.815 112 F HA 0.344 4.871 4.527 0.000 0.000 0.328 112 F C 0.932 176.551 175.800 -0.303 0.000 0.982 112 F CA -0.542 57.316 58.000 -0.236 0.000 1.154 112 F CB 0.231 39.049 39.000 -0.302 0.000 0.980 112 F HN 0.180 nan 8.300 nan 0.000 0.603 113 D N 1.125 121.386 120.400 -0.232 0.000 3.032 113 D HA 0.019 4.659 4.640 0.000 0.000 0.241 113 D C 1.670 177.934 176.300 -0.061 0.000 1.196 113 D CA 0.690 54.563 54.000 -0.211 0.000 0.927 113 D CB -0.117 40.555 40.800 -0.213 0.000 1.129 113 D HN 0.317 nan 8.370 nan 0.000 0.458 114 T N -2.853 111.661 114.554 -0.066 0.000 2.597 114 T HA -0.335 4.016 4.350 0.000 0.000 0.267 114 T C 1.790 176.481 174.700 -0.015 0.000 1.053 114 T CA 2.119 64.192 62.100 -0.045 0.000 1.165 114 T CB -1.057 67.778 68.868 -0.054 0.000 0.863 114 T HN 0.274 nan 8.240 nan 0.000 0.427 115 D N 1.057 121.452 120.400 -0.008 0.000 2.384 115 D HA 0.190 4.830 4.640 0.000 0.000 0.222 115 D C 1.655 177.975 176.300 0.034 0.000 0.976 115 D CA 2.361 56.367 54.000 0.010 0.000 0.915 115 D CB -1.374 39.433 40.800 0.012 0.000 0.896 115 D HN 1.113 nan 8.370 nan 0.000 0.523 116 R N -0.623 119.908 120.500 0.051 0.000 3.416 116 R HA -0.168 4.172 4.340 0.000 0.000 0.263 116 R C 1.751 178.140 176.300 0.148 0.000 1.053 116 R CA 2.106 58.272 56.100 0.109 0.000 0.705 116 R CB -3.273 27.066 30.300 0.064 0.000 1.124 116 R HN 1.335 nan 8.270 nan 0.000 0.444 117 S N -1.997 113.782 115.700 0.133 0.000 2.470 117 S HA 0.366 4.836 4.470 0.000 0.000 0.225 117 S C 2.097 176.810 174.600 0.190 0.000 1.006 117 S CA 0.985 59.263 58.200 0.130 0.000 0.934 117 S CB 0.395 63.643 63.200 0.080 0.000 0.778 117 S HN 2.490 nan 8.310 nan 0.000 0.517 118 G N 1.085 110.047 108.800 0.270 0.000 2.132 118 G HA2 -0.179 3.781 3.960 0.000 0.000 0.234 118 G HA3 -0.179 3.781 3.960 0.000 0.000 0.234 118 G C 0.159 175.142 174.900 0.137 0.000 0.989 118 G CA 0.475 45.666 45.100 0.151 0.000 0.676 118 G HN 1.418 nan 8.290 nan 0.000 0.522 119 T N -3.774 110.909 114.554 0.215 0.000 2.843 119 T HA 0.799 5.149 4.350 0.000 0.000 0.302 119 T C -0.891 173.860 174.700 0.085 0.000 1.232 119 T CA -0.182 62.039 62.100 0.202 0.000 1.009 119 T CB 2.931 71.865 68.868 0.110 0.000 1.254 119 T HN 1.459 nan 8.240 nan 0.000 0.504 120 V N 0.267 120.208 119.914 0.045 0.000 3.078 120 V HA 0.588 4.708 4.120 0.000 0.000 0.311 120 V C -1.226 174.850 176.094 -0.029 0.000 1.138 120 V CA -0.760 61.482 62.300 -0.096 0.000 1.007 120 V CB 2.220 33.868 31.823 -0.293 0.000 1.045 120 V HN 1.151 nan 8.190 nan 0.000 0.432 121 D N 3.679 124.056 120.400 -0.039 0.000 2.339 121 D HA 0.365 5.005 4.640 0.000 0.000 0.245 121 D C -1.765 174.523 176.300 -0.019 0.000 1.115 121 D CA -1.594 52.398 54.000 -0.013 0.000 0.917 121 D CB 2.110 42.908 40.800 -0.003 0.000 1.192 121 D HN 0.267 nan 8.370 nan 0.000 0.428 122 P HA -0.141 nan 4.420 nan 0.000 0.216 122 P C 0.744 178.030 177.300 -0.022 0.000 1.150 122 P CA 1.573 64.668 63.100 -0.008 0.000 0.837 122 P CB 0.335 32.035 31.700 -0.000 0.000 0.786 123 Q N -0.661 119.131 119.800 -0.014 0.000 2.187 123 Q HA -0.094 4.246 4.340 0.000 0.000 0.199 123 Q C 1.976 177.963 176.000 -0.022 0.000 0.957 123 Q CA 1.182 56.978 55.803 -0.011 0.000 0.857 123 Q CB -0.725 28.016 28.738 0.006 0.000 0.929 123 Q HN 0.385 nan 8.270 nan 0.000 0.453 124 E N 0.168 120.355 120.200 -0.023 0.000 2.204 124 E HA -0.135 4.215 4.350 0.000 0.000 0.195 124 E C 1.633 178.059 176.600 -0.291 0.000 0.990 124 E CA 0.487 56.861 56.400 -0.044 0.000 0.821 124 E CB -0.070 29.645 29.700 0.025 0.000 0.750 124 E HN 0.237 nan 8.360 nan 0.000 0.477 125 L N 1.132 122.243 121.223 -0.186 0.000 2.072 125 L HA -0.188 4.152 4.340 0.000 0.000 0.205 125 L C 2.380 179.151 176.870 -0.164 0.000 1.079 125 L CA 1.731 56.465 54.840 -0.175 0.000 0.752 125 L CB -0.510 41.510 42.059 -0.064 0.000 0.906 125 L HN 0.210 nan 8.230 nan 0.000 0.436 126 Q N -0.065 119.668 119.800 -0.111 0.000 2.124 126 Q HA -0.286 4.054 4.340 0.000 0.000 0.202 126 Q C 1.995 177.942 176.000 -0.088 0.000 0.977 126 Q CA 1.900 57.656 55.803 -0.078 0.000 0.850 126 Q CB 0.084 28.797 28.738 -0.042 0.000 0.901 126 Q HN 0.188 nan 8.270 nan 0.000 0.429 127 K N -0.144 120.186 120.400 -0.118 0.000 2.305 127 K HA 0.082 4.402 4.320 0.000 0.000 0.199 127 K C 1.525 177.991 176.600 -0.223 0.000 1.047 127 K CA 0.996 57.241 56.287 -0.070 0.000 0.976 127 K CB -0.198 32.370 32.500 0.114 0.000 0.765 127 K HN 0.297 nan 8.250 nan 0.000 0.474 128 A N 0.496 122.985 122.820 -0.551 0.000 1.872 128 A HA -0.027 4.293 4.320 0.000 0.000 0.214 128 A C 2.076 179.533 177.584 -0.211 0.000 1.187 128 A CA 1.158 52.826 52.037 -0.615 0.000 0.614 128 A CB -0.608 17.979 19.000 -0.688 0.000 0.826 128 A HN 0.259 nan 8.150 nan 0.000 0.442 129 L N -0.922 120.236 121.223 -0.109 0.000 2.046 129 L HA -0.161 4.179 4.340 0.000 0.000 0.208 129 L C 2.873 179.781 176.870 0.063 0.000 1.077 129 L CA 1.849 56.717 54.840 0.048 0.000 0.747 129 L CB -0.759 41.303 42.059 0.004 0.000 0.896 129 L HN 0.489 nan 8.230 nan 0.000 0.432 130 T N -1.099 113.455 114.554 -0.001 0.000 2.821 130 T HA -0.170 4.180 4.350 0.000 0.000 0.267 130 T C 1.928 176.619 174.700 -0.015 0.000 1.046 130 T CA 1.967 64.073 62.100 0.010 0.000 1.139 130 T CB -0.172 68.701 68.868 0.008 0.000 0.871 130 T HN 0.586 nan 8.240 nan 0.000 0.454 131 T N 0.571 115.098 114.554 -0.044 0.000 2.985 131 T HA -0.022 4.328 4.350 0.000 0.000 0.266 131 T C 1.939 176.551 174.700 -0.147 0.000 1.076 131 T CA 1.190 63.257 62.100 -0.055 0.000 1.135 131 T CB -0.584 68.282 68.868 -0.003 0.000 0.890 131 T HN 0.653 nan 8.240 nan 0.000 0.480 132 M N -0.601 118.854 119.600 -0.241 0.000 2.618 132 M HA 0.536 5.016 4.480 0.000 0.000 0.240 132 M C 1.687 177.862 176.300 -0.209 0.000 1.123 132 M CA 0.794 55.957 55.300 -0.228 0.000 1.060 132 M CB -0.079 32.411 32.600 -0.184 0.000 1.535 132 M HN 0.391 nan 8.290 nan 0.000 0.507 133 G N 0.559 109.251 108.800 -0.180 0.000 2.278 133 G HA2 -0.179 3.781 3.960 0.000 0.000 0.210 133 G HA3 -0.179 3.781 3.960 0.000 0.000 0.210 133 G C -0.064 174.724 174.900 -0.188 0.000 1.000 133 G CA -0.527 44.456 45.100 -0.196 0.000 0.635 133 G HN 0.485 nan 8.290 nan 0.000 0.495 134 F N 1.399 121.330 119.950 -0.031 0.000 2.496 134 F HA 0.524 5.051 4.527 0.000 0.000 0.344 134 F C 1.254 177.026 175.800 -0.046 0.000 1.155 134 F CA 0.763 58.733 58.000 -0.050 0.000 1.302 134 F CB 0.633 39.576 39.000 -0.094 0.000 1.159 134 F HN 0.376 nan 8.300 nan 0.000 0.595 135 R N 3.475 124.081 120.500 0.176 0.000 2.513 135 R HA 0.562 4.902 4.340 0.000 0.000 0.283 135 R C -1.860 174.459 176.300 0.031 0.000 1.535 135 R CA -0.641 55.504 56.100 0.074 0.000 1.315 135 R CB 0.047 30.378 30.300 0.051 0.000 1.163 135 R HN 0.466 nan 8.270 nan 0.000 0.573 136 L N 1.054 122.283 121.223 0.010 0.000 2.333 136 L HA 0.685 5.025 4.340 0.000 0.000 0.269 136 L C 1.099 177.953 176.870 -0.028 0.000 1.010 136 L CA -1.143 53.677 54.840 -0.034 0.000 0.818 136 L CB 1.784 43.799 42.059 -0.072 0.000 1.306 136 L HN 0.718 nan 8.230 nan 0.000 0.430 137 S N 1.111 116.790 115.700 -0.035 0.000 2.614 137 S HA 0.362 4.832 4.470 0.000 0.000 0.265 137 S C -1.910 172.673 174.600 -0.028 0.000 1.303 137 S CA -0.813 57.371 58.200 -0.026 0.000 1.000 137 S CB 1.064 64.248 63.200 -0.026 0.000 0.935 137 S HN 0.491 nan 8.310 nan 0.000 0.551 138 P HA -0.147 nan 4.420 nan 0.000 0.216 138 P C 1.672 178.957 177.300 -0.025 0.000 1.150 138 P CA 1.193 64.281 63.100 -0.020 0.000 0.837 138 P CB 0.015 31.707 31.700 -0.013 0.000 0.786 139 Q N -0.474 119.312 119.800 -0.025 0.000 2.046 139 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 139 Q C 2.020 177.998 176.000 -0.036 0.000 0.975 139 Q CA 1.811 57.598 55.803 -0.027 0.000 0.836 139 Q CB -0.592 28.131 28.738 -0.024 0.000 0.896 139 Q HN 0.104 nan 8.270 nan 0.000 0.428 140 A N 0.007 122.801 122.820 -0.043 0.000 1.902 140 A HA -0.121 4.199 4.320 0.000 0.000 0.217 140 A C 2.193 179.740 177.584 -0.061 0.000 1.181 140 A CA 1.489 53.492 52.037 -0.058 0.000 0.623 140 A CB -0.658 18.300 19.000 -0.070 0.000 0.818 140 A HN 0.304 nan 8.150 nan 0.000 0.443 141 V N 0.514 120.394 119.914 -0.055 0.000 2.343 141 V HA -0.267 3.853 4.120 0.000 0.000 0.247 141 V C 2.280 178.350 176.094 -0.040 0.000 1.051 141 V CA 2.290 64.558 62.300 -0.055 0.000 1.036 141 V CB -1.170 30.625 31.823 -0.047 0.000 0.654 141 V HN 0.600 nan 8.190 nan 0.000 0.451 142 N N -0.077 118.603 118.700 -0.033 0.000 2.104 142 N HA -0.182 4.558 4.740 0.000 0.000 0.190 142 N C 2.125 177.616 175.510 -0.031 0.000 1.024 142 N CA 1.669 54.703 53.050 -0.027 0.000 0.853 142 N CB -0.304 38.169 38.487 -0.024 0.000 1.008 142 N HN 0.378 nan 8.380 nan 0.000 0.424 143 S N -0.082 115.594 115.700 -0.039 0.000 2.356 143 S HA -0.027 4.443 4.470 0.000 0.000 0.223 143 S C 1.847 176.415 174.600 -0.053 0.000 1.032 143 S CA 0.930 59.101 58.200 -0.049 0.000 1.005 143 S CB -0.315 62.852 63.200 -0.054 0.000 0.867 143 S HN 0.274 nan 8.310 nan 0.000 0.449 144 I N 1.545 122.091 120.570 -0.040 0.000 2.315 144 I HA -0.130 4.040 4.170 0.000 0.000 0.248 144 I C 2.787 178.944 176.117 0.067 0.000 1.117 144 I CA 1.025 62.329 61.300 0.006 0.000 1.404 144 I CB -0.544 37.447 38.000 -0.014 0.000 1.071 144 I HN 0.370 nan 8.210 nan 0.000 0.419 145 A N 0.783 123.620 122.820 0.028 0.000 1.902 145 A HA -0.196 4.124 4.320 0.000 0.000 0.217 145 A C 2.320 179.919 177.584 0.026 0.000 1.181 145 A CA 1.467 53.530 52.037 0.043 0.000 0.623 145 A CB -0.353 18.653 19.000 0.011 0.000 0.818 145 A HN 0.190 nan 8.150 nan 0.000 0.443 146 K N -0.409 119.981 120.400 -0.016 0.000 2.097 146 K HA -0.165 4.155 4.320 0.000 0.000 0.206 146 K C 2.134 178.682 176.600 -0.086 0.000 1.049 146 K CA 1.700 57.963 56.287 -0.040 0.000 0.933 146 K CB -0.343 32.128 32.500 -0.048 0.000 0.717 146 K HN 0.481 nan 8.250 nan 0.000 0.442 147 R N 0.323 120.731 120.500 -0.154 0.000 2.081 147 R HA -0.128 4.212 4.340 0.000 0.000 0.235 147 R C 1.229 177.253 176.300 -0.460 0.000 1.131 147 R CA 1.561 57.452 56.100 -0.348 0.000 0.960 147 R CB -0.474 29.517 30.300 -0.515 0.000 0.856 147 R HN 0.228 nan 8.270 nan 0.000 0.436 148 Y N -0.162 120.106 120.300 -0.053 0.000 2.571 148 Y HA 0.424 4.974 4.550 0.000 0.000 0.275 148 Y C -0.058 175.830 175.900 -0.020 0.000 1.179 148 Y CA -0.416 57.659 58.100 -0.042 0.000 1.242 148 Y CB 0.625 39.052 38.460 -0.055 0.000 1.126 148 Y HN -0.106 nan 8.280 nan 0.000 0.524 149 S N 0.315 116.054 115.700 0.065 0.000 2.452 149 S HA 0.116 4.586 4.470 0.000 0.000 0.284 149 S C 1.180 175.799 174.600 0.031 0.000 1.171 149 S CA -0.121 58.110 58.200 0.052 0.000 1.064 149 S CB 1.048 64.264 63.200 0.027 0.000 0.967 149 S HN 0.545 nan 8.310 nan 0.000 0.484 150 T N 0.688 115.268 114.554 0.043 0.000 2.815 150 T HA 0.112 4.462 4.350 0.000 0.000 0.244 150 T C 0.541 175.255 174.700 0.023 0.000 1.040 150 T CA 0.319 62.438 62.100 0.032 0.000 1.176 150 T CB -0.128 68.766 68.868 0.043 0.000 0.880 150 T HN 0.464 nan 8.240 nan 0.000 0.414 151 N N 0.992 119.709 118.700 0.028 0.000 2.599 151 N HA 0.398 5.138 4.740 0.000 0.000 0.309 151 N C 0.906 176.430 175.510 0.023 0.000 1.743 151 N CA 0.489 53.552 53.050 0.022 0.000 0.918 151 N CB 1.040 39.541 38.487 0.024 0.000 1.339 151 N HN 0.787 nan 8.380 nan 0.000 0.493 152 G N -0.710 108.103 108.800 0.022 0.000 2.268 152 G HA2 -0.293 3.667 3.960 0.000 0.000 0.240 152 G HA3 -0.293 3.667 3.960 0.000 0.000 0.240 152 G C 0.411 175.328 174.900 0.028 0.000 1.010 152 G CA 0.566 45.678 45.100 0.021 0.000 0.618 152 G HN 0.760 nan 8.290 nan 0.000 0.516 153 K N -0.014 120.409 120.400 0.038 0.000 2.258 153 K HA 0.926 5.246 4.320 0.000 0.000 0.236 153 K C -0.323 176.318 176.600 0.069 0.000 1.008 153 K CA -0.216 56.100 56.287 0.048 0.000 0.869 153 K CB 1.207 33.737 32.500 0.050 0.000 1.171 153 K HN 0.703 nan 8.250 nan 0.000 0.447 154 I N 2.415 123.038 120.570 0.088 0.000 2.418 154 I HA 0.276 4.446 4.170 0.000 0.000 0.287 154 I C 0.904 177.112 176.117 0.152 0.000 1.008 154 I CA -0.933 60.439 61.300 0.119 0.000 1.104 154 I CB 2.028 40.105 38.000 0.128 0.000 1.264 154 I HN 0.938 nan 8.210 nan 0.000 0.438 155 T N 1.738 116.364 114.554 0.119 0.000 2.754 155 T HA 0.126 4.476 4.350 0.000 0.000 0.286 155 T C 0.921 175.644 174.700 0.038 0.000 0.997 155 T CA -0.124 62.036 62.100 0.100 0.000 0.982 155 T CB 0.924 69.838 68.868 0.076 0.000 1.027 155 T HN 0.451 nan 8.240 nan 0.000 0.529 156 F N 0.666 120.428 119.950 -0.313 0.000 2.146 156 F HA -0.032 4.495 4.527 0.000 0.000 0.298 156 F C 2.239 177.942 175.800 -0.162 0.000 1.096 156 F CA 2.007 59.603 58.000 -0.673 0.000 1.275 156 F CB -0.515 37.870 39.000 -1.026 0.000 1.008 156 F HN 0.864 nan 8.300 nan 0.000 0.480 157 D N -0.070 120.288 120.400 -0.069 0.000 2.097 157 D HA -0.217 4.423 4.640 0.000 0.000 0.195 157 D C 1.485 177.709 176.300 -0.128 0.000 0.989 157 D CA 1.782 55.788 54.000 0.011 0.000 0.827 157 D CB -0.248 40.642 40.800 0.150 0.000 0.966 157 D HN 0.292 nan 8.370 nan 0.000 0.456 158 D N -0.556 119.795 120.400 -0.083 0.000 2.144 158 D HA -0.161 4.479 4.640 0.000 0.000 0.200 158 D C 1.886 177.949 176.300 -0.395 0.000 0.978 158 D CA 0.578 54.494 54.000 -0.139 0.000 0.833 158 D CB -0.570 40.262 40.800 0.054 0.000 0.961 158 D HN 0.415 nan 8.370 nan 0.000 0.470 159 Y N 1.644 121.705 120.300 -0.397 0.000 2.145 159 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 159 Y C 2.075 177.646 175.900 -0.548 0.000 1.145 159 Y CA 1.321 59.168 58.100 -0.421 0.000 1.148 159 Y CB -0.271 38.046 38.460 -0.238 0.000 0.981 159 Y HN -0.155 nan 8.280 nan 0.000 0.507 160 I N 0.828 120.969 120.570 -0.716 0.000 2.226 160 I HA -0.261 3.909 4.170 0.000 0.000 0.245 160 I C 2.731 178.445 176.117 -0.672 0.000 1.100 160 I CA 1.449 62.293 61.300 -0.760 0.000 1.374 160 I CB -2.027 35.581 38.000 -0.652 0.000 1.057 160 I HN 0.416 nan 8.210 nan 0.000 0.413 161 A N 0.269 122.758 122.820 -0.553 0.000 1.883 161 A HA -0.318 4.002 4.320 0.000 0.000 0.217 161 A C 2.694 179.957 177.584 -0.535 0.000 1.186 161 A CA 2.095 53.875 52.037 -0.429 0.000 0.624 161 A CB -1.440 17.400 19.000 -0.268 0.000 0.822 161 A HN 0.580 nan 8.150 nan 0.000 0.444 162 C N -0.945 117.838 119.300 -0.861 0.000 2.413 162 C HA -0.194 4.266 4.460 0.000 0.000 0.276 162 C C 2.896 177.442 174.990 -0.740 0.000 1.236 162 C CA 1.244 59.705 59.018 -0.929 0.000 1.735 162 C CB -1.819 25.216 27.740 -1.175 0.000 2.031 162 C HN 0.686 nan 8.230 nan 0.000 0.474 163 C N 0.451 119.188 119.300 -0.938 0.000 2.413 163 C HA -0.115 4.345 4.460 0.000 0.000 0.277 163 C C 2.824 177.342 174.990 -0.787 0.000 1.228 163 C CA 1.815 60.163 59.018 -1.117 0.000 1.731 163 C CB -1.565 24.994 27.740 -1.969 0.000 2.042 163 C HN 0.701 nan 8.230 nan 0.000 0.468 164 V N 1.171 120.766 119.914 -0.533 0.000 2.343 164 V HA -0.230 3.890 4.120 0.000 0.000 0.247 164 V C 2.360 178.399 176.094 -0.091 0.000 1.051 164 V CA 2.603 64.857 62.300 -0.077 0.000 1.036 164 V CB -0.753 31.078 31.823 0.015 0.000 0.654 164 V HN 0.638 nan 8.190 nan 0.000 0.451 165 K N -0.526 119.762 120.400 -0.187 0.000 2.057 165 K HA -0.076 4.244 4.320 0.000 0.000 0.207 165 K C 2.224 178.729 176.600 -0.158 0.000 1.049 165 K CA 1.945 58.148 56.287 -0.139 0.000 0.931 165 K CB -0.273 32.151 32.500 -0.126 0.000 0.714 165 K HN 0.597 nan 8.250 nan 0.000 0.440 166 L N 0.452 121.499 121.223 -0.294 0.000 2.017 166 L HA -0.201 4.139 4.340 0.000 0.000 0.208 166 L C 2.729 179.554 176.870 -0.076 0.000 1.073 166 L CA 1.438 56.035 54.840 -0.405 0.000 0.745 166 L CB -0.414 40.992 42.059 -1.088 0.000 0.894 166 L HN 0.222 nan 8.230 nan 0.000 0.432 167 R N 0.634 121.228 120.500 0.157 0.000 2.083 167 R HA -0.172 4.168 4.340 0.000 0.000 0.237 167 R C 2.157 178.567 176.300 0.183 0.000 1.137 167 R CA 1.907 58.213 56.100 0.343 0.000 0.951 167 R CB -0.773 29.780 30.300 0.421 0.000 0.851 167 R HN 0.305 nan 8.270 nan 0.000 0.434 168 A N 0.823 123.706 122.820 0.105 0.000 1.873 168 A HA -0.139 4.181 4.320 0.000 0.000 0.218 168 A C 2.363 179.984 177.584 0.063 0.000 1.193 168 A CA 1.890 53.967 52.037 0.067 0.000 0.629 168 A CB -0.827 18.188 19.000 0.024 0.000 0.826 168 A HN 0.390 nan 8.150 nan 0.000 0.447 169 L N -0.961 120.280 121.223 0.030 0.000 2.141 169 L HA -0.128 4.212 4.340 0.000 0.000 0.209 169 L C 2.714 179.659 176.870 0.125 0.000 1.094 169 L CA 1.601 56.466 54.840 0.042 0.000 0.763 169 L CB -0.825 41.217 42.059 -0.028 0.000 0.908 169 L HN 0.354 nan 8.230 nan 0.000 0.437 170 T N -1.068 113.561 114.554 0.125 0.000 2.821 170 T HA -0.145 4.205 4.350 0.000 0.000 0.267 170 T C 1.424 176.256 174.700 0.219 0.000 1.046 170 T CA 1.183 63.394 62.100 0.185 0.000 1.139 170 T CB -0.172 68.827 68.868 0.218 0.000 0.871 170 T HN 0.294 nan 8.240 nan 0.000 0.454 171 D N 1.245 121.748 120.400 0.172 0.000 2.087 171 D HA -0.061 4.579 4.640 0.000 0.000 0.192 171 D C 2.495 178.881 176.300 0.143 0.000 0.993 171 D CA 1.157 55.241 54.000 0.139 0.000 0.828 171 D CB -0.500 40.363 40.800 0.105 0.000 0.968 171 D HN 0.225 nan 8.370 nan 0.000 0.448 172 S N 0.225 116.015 115.700 0.149 0.000 2.365 172 S HA -0.201 4.269 4.470 0.000 0.000 0.225 172 S C 1.791 176.508 174.600 0.195 0.000 1.039 172 S CA 0.872 59.166 58.200 0.156 0.000 1.033 172 S CB -0.540 62.762 63.200 0.169 0.000 0.887 172 S HN 0.276 nan 8.310 nan 0.000 0.447 173 F N 2.089 122.126 119.950 0.145 0.000 2.102 173 F HA -0.107 4.420 4.527 0.000 0.000 0.298 173 F C 2.473 178.313 175.800 0.066 0.000 1.105 173 F CA 1.561 59.653 58.000 0.152 0.000 1.239 173 F CB -0.220 38.878 39.000 0.164 0.000 0.991 173 F HN -0.003 nan 8.300 nan 0.000 0.474 174 R N 0.146 120.797 120.500 0.252 0.000 2.080 174 R HA -0.173 4.167 4.340 0.000 0.000 0.236 174 R C 2.322 178.625 176.300 0.005 0.000 1.137 174 R CA 2.017 58.202 56.100 0.141 0.000 0.943 174 R CB -0.240 30.152 30.300 0.153 0.000 0.846 174 R HN 0.242 nan 8.270 nan 0.000 0.431 175 R N -0.465 120.038 120.500 0.005 0.000 2.241 175 R HA -0.065 4.275 4.340 0.000 0.000 0.224 175 R C 1.832 178.074 176.300 -0.097 0.000 1.101 175 R CA 0.993 57.076 56.100 -0.029 0.000 0.995 175 R CB -0.028 30.270 30.300 -0.003 0.000 0.870 175 R HN 0.183 nan 8.270 nan 0.000 0.463 176 R N -0.134 120.255 120.500 -0.185 0.000 2.334 176 R HA 0.011 4.351 4.340 0.000 0.000 0.216 176 R C 0.005 176.104 176.300 -0.336 0.000 0.905 176 R CA 0.259 56.182 56.100 -0.295 0.000 1.064 176 R CB 0.427 30.444 30.300 -0.473 0.000 1.046 176 R HN -0.002 nan 8.270 nan 0.000 0.508 177 D N 0.175 120.404 120.400 -0.284 0.000 2.943 177 D HA 0.010 4.650 4.640 0.000 0.000 0.347 177 D C 0.872 177.114 176.300 -0.096 0.000 1.305 177 D CA -0.094 53.770 54.000 -0.226 0.000 0.870 177 D CB 0.563 41.192 40.800 -0.284 0.000 1.081 177 D HN 0.047 nan 8.370 nan 0.000 0.492 178 T N -2.600 111.904 114.554 -0.083 0.000 3.007 178 T HA -0.043 4.307 4.350 0.000 0.000 0.270 178 T C 1.795 176.477 174.700 -0.030 0.000 1.107 178 T CA 0.746 62.820 62.100 -0.043 0.000 1.118 178 T CB 0.008 68.851 68.868 -0.042 0.000 0.889 178 T HN 0.172 nan 8.240 nan 0.000 0.506 179 A N 1.102 123.899 122.820 -0.039 0.000 2.206 179 A HA 0.123 4.443 4.320 0.000 0.000 0.211 179 A C 1.083 178.665 177.584 -0.004 0.000 1.158 179 A CA 0.180 52.204 52.037 -0.022 0.000 0.761 179 A CB -0.625 18.358 19.000 -0.029 0.000 0.801 179 A HN 0.642 nan 8.150 nan 0.000 0.473 180 Q N -0.944 118.857 119.800 0.002 0.000 2.439 180 Q HA -0.221 4.119 4.340 0.000 0.000 0.325 180 Q C -0.071 175.957 176.000 0.046 0.000 1.372 180 Q CA 0.684 56.507 55.803 0.034 0.000 0.909 180 Q CB -1.193 27.565 28.738 0.033 0.000 1.167 180 Q HN 0.716 nan 8.270 nan 0.000 0.418 181 Q N -1.033 118.796 119.800 0.049 0.000 2.282 181 Q HA 0.136 4.476 4.340 0.000 0.000 0.206 181 Q C 1.353 177.419 176.000 0.109 0.000 0.878 181 Q CA 0.938 56.776 55.803 0.059 0.000 0.944 181 Q CB 1.089 29.848 28.738 0.034 0.000 1.100 181 Q HN 0.744 nan 8.270 nan 0.000 0.509 182 G N 0.776 109.686 108.800 0.184 0.000 2.160 182 G HA2 -0.238 3.722 3.960 0.000 0.000 0.251 182 G HA3 -0.238 3.722 3.960 0.000 0.000 0.251 182 G C -0.050 175.084 174.900 0.391 0.000 1.008 182 G CA 0.498 45.775 45.100 0.294 0.000 0.724 182 G HN 0.194 nan 8.290 nan 0.000 0.514 183 V N -0.567 119.542 119.914 0.326 0.000 2.777 183 V HA 0.729 4.849 4.120 0.000 0.000 0.306 183 V C -0.041 176.079 176.094 0.043 0.000 1.112 183 V CA -0.331 62.146 62.300 0.295 0.000 0.917 183 V CB 2.173 34.084 31.823 0.147 0.000 1.018 183 V HN 1.393 nan 8.190 nan 0.000 0.426 184 V N 1.348 121.251 119.914 -0.018 0.000 2.709 184 V HA 0.663 4.783 4.120 0.000 0.000 0.308 184 V C -0.651 175.370 176.094 -0.122 0.000 1.062 184 V CA -0.762 61.367 62.300 -0.287 0.000 0.901 184 V CB 2.100 33.450 31.823 -0.790 0.000 1.003 184 V HN 0.848 nan 8.190 nan 0.000 0.425 185 N N 3.930 122.539 118.700 -0.153 0.000 2.406 185 N HA 0.518 5.258 4.740 0.000 0.000 0.251 185 N C -1.372 174.087 175.510 -0.086 0.000 1.069 185 N CA -0.200 52.823 53.050 -0.046 0.000 0.947 185 N CB 0.746 39.212 38.487 -0.036 0.000 1.111 185 N HN 0.678 nan 8.380 nan 0.000 0.497 186 F N 3.058 123.029 119.950 0.035 0.000 2.405 186 F HA 0.386 4.913 4.527 0.000 0.000 0.355 186 F C -1.656 174.180 175.800 0.060 0.000 1.121 186 F CA -2.006 56.035 58.000 0.070 0.000 1.112 186 F CB 0.913 40.008 39.000 0.158 0.000 1.126 186 F HN 0.335 nan 8.300 nan 0.000 0.481 187 P HA 0.117 nan 4.420 nan 0.000 0.282 187 P C 0.353 177.813 177.300 0.267 0.000 1.249 187 P CA -0.307 62.918 63.100 0.208 0.000 0.806 187 P CB 0.641 32.427 31.700 0.144 0.000 0.984 188 Y N 1.955 122.322 120.300 0.112 0.000 2.069 188 Y HA -0.357 4.193 4.550 0.000 0.000 0.278 188 Y C 2.088 178.091 175.900 0.173 0.000 1.175 188 Y CA 2.368 60.536 58.100 0.112 0.000 1.134 188 Y CB -0.424 38.065 38.460 0.049 0.000 0.965 188 Y HN 0.435 nan 8.280 nan 0.000 0.498 189 D N -0.517 119.950 120.400 0.111 0.000 2.123 189 D HA -0.225 4.415 4.640 0.000 0.000 0.196 189 D C 1.802 178.098 176.300 -0.006 0.000 0.992 189 D CA 1.753 55.757 54.000 0.007 0.000 0.833 189 D CB -0.356 40.502 40.800 0.097 0.000 0.954 189 D HN 0.518 nan 8.370 nan 0.000 0.455 190 D N -1.264 119.198 120.400 0.103 0.000 2.097 190 D HA -0.186 4.454 4.640 0.000 0.000 0.197 190 D C 1.812 178.219 176.300 0.179 0.000 0.984 190 D CA 0.741 54.840 54.000 0.165 0.000 0.826 190 D CB -0.405 40.541 40.800 0.245 0.000 0.973 190 D HN 0.306 nan 8.370 nan 0.000 0.460 191 F N 0.612 120.567 119.950 0.010 0.000 2.126 191 F HA -0.159 4.368 4.527 0.000 0.000 0.299 191 F C 1.981 177.589 175.800 -0.320 0.000 1.096 191 F CA 1.167 58.977 58.000 -0.317 0.000 1.255 191 F CB -0.081 38.703 39.000 -0.360 0.000 0.997 191 F HN -0.024 nan 8.300 nan 0.000 0.479 192 I N 1.051 121.483 120.570 -0.231 0.000 2.163 192 I HA -0.269 3.901 4.170 0.000 0.000 0.240 192 I C 2.470 178.435 176.117 -0.253 0.000 1.081 192 I CA 1.795 62.902 61.300 -0.323 0.000 1.353 192 I CB -1.636 36.137 38.000 -0.380 0.000 1.054 192 I HN 0.358 nan 8.210 nan 0.000 0.407 193 Q N 0.245 119.950 119.800 -0.158 0.000 2.224 193 Q HA -0.164 4.176 4.340 0.000 0.000 0.203 193 Q C 2.361 178.295 176.000 -0.110 0.000 0.970 193 Q CA 1.765 57.508 55.803 -0.100 0.000 0.865 193 Q CB -1.400 27.312 28.738 -0.043 0.000 0.922 193 Q HN 0.500 nan 8.270 nan 0.000 0.445 194 C N 0.084 119.298 119.300 -0.145 0.000 2.508 194 C HA 0.024 4.484 4.460 0.000 0.000 0.280 194 C C 2.558 177.418 174.990 -0.217 0.000 1.262 194 C CA 0.882 59.821 59.018 -0.132 0.000 1.706 194 C CB -0.898 26.796 27.740 -0.078 0.000 2.078 194 C HN 0.620 nan 8.230 nan 0.000 0.480 195 V N 0.101 119.772 119.914 -0.405 0.000 2.871 195 V HA -0.016 4.104 4.120 0.000 0.000 0.256 195 V C 2.092 178.032 176.094 -0.257 0.000 1.082 195 V CA 1.675 63.739 62.300 -0.392 0.000 1.105 195 V CB -0.838 30.587 31.823 -0.662 0.000 0.713 195 V HN 0.486 nan 8.190 nan 0.000 0.473 196 M N 0.946 120.410 119.600 -0.227 0.000 2.460 196 M HA -0.002 4.478 4.480 0.000 0.000 0.263 196 M C 2.224 178.466 176.300 -0.098 0.000 1.071 196 M CA 1.444 56.659 55.300 -0.142 0.000 1.096 196 M CB -1.126 31.404 32.600 -0.116 0.000 1.408 196 M HN 0.561 nan 8.290 nan 0.000 0.463 197 S N -0.192 115.452 115.700 -0.094 0.000 2.414 197 S HA 0.032 4.502 4.470 0.000 0.000 0.227 197 S C 1.185 175.753 174.600 -0.054 0.000 1.022 197 S CA 0.212 58.377 58.200 -0.058 0.000 0.958 197 S CB 0.078 63.252 63.200 -0.044 0.000 0.797 197 S HN 0.218 nan 8.310 nan 0.000 0.493 198 V N 0.000 119.870 119.914 -0.073 0.000 2.409 198 V HA 0.000 4.120 4.120 0.000 0.000 0.244 198 V CA 0.000 62.262 62.300 -0.064 0.000 1.235 198 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 198 V HN 0.000 nan 8.190 nan 0.000 0.556