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 1j90_1_B DATA FIRST_RESID 18 DATA SEQUENCE TQPFTVLIEG NIGSGKTTYL NHFEKYKNDI CLLTEPVEKW RNVNGVNLLE DATA SEQUENCE LMYKDPKKWA MPFQSYVTLT MLQSHTAPTN KKLKIMERSI FSARYCFVEN DATA SEQUENCE MRRNGSLEQG MYNTLEEWYK FIEESIHVQA DLIIYLRTSP EVAYERIRQR DATA SEQUENCE ARSEESCVPL KYLQELHELH EDWLIHQRRP QSCKVLVLDA D 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.707 174.700 0.012 0.000 1.109 18 T CA 0.000 62.101 62.100 0.002 0.000 1.349 18 T CB 0.000 68.868 68.868 0.000 0.000 0.612 19 Q N 1.035 120.840 119.800 0.010 0.000 2.394 19 Q HA 0.602 4.942 4.340 -0.000 0.000 0.273 19 Q C -2.424 173.595 176.000 0.033 0.000 1.089 19 Q CA -1.863 53.955 55.803 0.026 0.000 0.812 19 Q CB 2.713 31.470 28.738 0.032 0.000 1.353 19 Q HN 0.538 nan 8.270 nan 0.000 0.438 20 P HA 0.170 nan 4.420 nan 0.000 0.302 20 P C -0.338 177.035 177.300 0.122 0.000 1.301 20 P CA -0.526 62.630 63.100 0.093 0.000 0.745 20 P CB 0.426 32.187 31.700 0.101 0.000 1.331 21 F N 0.465 120.430 119.950 0.026 0.000 2.571 21 F HA 0.091 4.618 4.527 -0.000 0.000 0.384 21 F C 0.147 175.973 175.800 0.044 0.000 1.058 21 F CA 0.974 58.993 58.000 0.032 0.000 1.200 21 F CB -0.095 38.922 39.000 0.028 0.000 1.077 21 F HN 0.040 nan 8.300 nan 0.000 0.558 22 T N 5.956 120.359 114.554 -0.251 0.000 2.823 22 T HA 0.588 4.938 4.350 -0.000 0.000 0.279 22 T C -0.825 173.786 174.700 -0.149 0.000 0.998 22 T CA -0.642 61.403 62.100 -0.092 0.000 0.994 22 T CB 1.587 70.448 68.868 -0.013 0.000 0.960 22 T HN 0.293 nan 8.240 nan 0.000 0.448 23 V N 4.366 124.288 119.914 0.013 0.000 2.487 23 V HA 0.482 4.602 4.120 -0.000 0.000 0.298 23 V C -0.499 175.636 176.094 0.068 0.000 1.028 23 V CA -0.905 61.423 62.300 0.047 0.000 0.860 23 V CB 1.532 33.426 31.823 0.119 0.000 0.991 23 V HN 0.715 nan 8.190 nan 0.000 0.427 24 L N 5.465 126.744 121.223 0.093 0.000 2.280 24 L HA 0.536 4.875 4.340 -0.000 0.000 0.287 24 L C -0.538 176.416 176.870 0.140 0.000 1.023 24 L CA -0.604 54.325 54.840 0.147 0.000 0.819 24 L CB 1.384 43.585 42.059 0.236 0.000 1.212 24 L HN 0.416 nan 8.230 nan 0.000 0.420 25 I N 3.498 124.150 120.570 0.137 0.000 2.308 25 I HA 0.229 4.399 4.170 -0.000 0.000 0.293 25 I C 0.404 176.639 176.117 0.197 0.000 1.078 25 I CA -0.018 61.366 61.300 0.140 0.000 1.292 25 I CB 0.259 38.341 38.000 0.137 0.000 1.423 25 I HN 0.587 nan 8.210 nan 0.000 0.493 26 E N 4.346 124.679 120.200 0.222 0.000 2.222 26 E HA 0.855 5.205 4.350 -0.000 0.000 0.267 26 E C 0.185 176.991 176.600 0.343 0.000 0.963 26 E CA -0.650 55.951 56.400 0.334 0.000 0.837 26 E CB 2.900 32.801 29.700 0.335 0.000 1.183 26 E HN 0.788 nan 8.360 nan 0.000 0.403 27 G N 1.343 110.340 108.800 0.329 0.000 2.340 27 G HA2 0.001 3.961 3.960 -0.000 0.000 0.300 27 G HA3 0.001 3.961 3.960 -0.000 0.000 0.300 27 G C -0.774 174.073 174.900 -0.090 0.000 1.488 27 G CA -0.953 44.225 45.100 0.129 0.000 0.878 27 G HN 0.318 nan 8.290 nan 0.000 0.618 28 N N -0.775 117.817 118.700 -0.180 0.000 2.297 28 N HA 0.221 4.961 4.740 -0.000 0.000 0.232 28 N C 0.838 176.430 175.510 0.136 0.000 1.311 28 N CA -0.291 52.715 53.050 -0.073 0.000 0.897 28 N CB 0.293 38.782 38.487 0.002 0.000 1.137 28 N HN 0.452 nan 8.380 nan 0.000 0.449 29 I N 0.569 121.276 120.570 0.229 0.000 2.598 29 I HA 0.075 4.245 4.170 -0.000 0.000 0.284 29 I C 1.450 177.665 176.117 0.164 0.000 1.140 29 I CA 0.432 61.887 61.300 0.258 0.000 1.420 29 I CB 0.107 38.309 38.000 0.336 0.000 1.387 29 I HN 0.754 nan 8.210 nan 0.000 0.553 30 G N 4.052 112.932 108.800 0.134 0.000 2.149 30 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.235 30 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.235 30 G C 0.646 175.591 174.900 0.075 0.000 1.018 30 G CA 0.359 45.511 45.100 0.087 0.000 0.728 30 G HN 0.782 nan 8.290 nan 0.000 0.508 31 S N -0.827 114.923 115.700 0.083 0.000 2.575 31 S HA 0.450 4.920 4.470 -0.000 0.000 0.215 31 S C 2.001 176.632 174.600 0.053 0.000 0.966 31 S CA 1.060 59.292 58.200 0.054 0.000 0.911 31 S CB 0.517 63.745 63.200 0.047 0.000 0.780 31 S HN 2.298 nan 8.310 nan 0.000 0.514 32 G N 1.723 110.573 108.800 0.082 0.000 2.141 32 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.242 32 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.242 32 G C 0.787 175.785 174.900 0.163 0.000 0.982 32 G CA 0.430 45.596 45.100 0.110 0.000 0.662 32 G HN 0.504 nan 8.290 nan 0.000 0.527 33 K N -0.332 120.156 120.400 0.146 0.000 2.020 33 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 33 K C 2.645 179.391 176.600 0.242 0.000 1.050 33 K CA 2.077 58.479 56.287 0.192 0.000 0.929 33 K CB -0.464 32.133 32.500 0.162 0.000 0.714 33 K HN 0.389 nan 8.250 nan 0.000 0.443 34 T N 0.786 115.440 114.554 0.168 0.000 2.622 34 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 34 T C 2.002 176.792 174.700 0.149 0.000 1.047 34 T CA 2.101 64.281 62.100 0.133 0.000 1.159 34 T CB -0.558 68.361 68.868 0.085 0.000 0.863 34 T HN 0.316 nan 8.240 nan 0.000 0.422 35 T N 1.050 115.692 114.554 0.147 0.000 2.635 35 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 35 T C 1.571 176.409 174.700 0.231 0.000 1.040 35 T CA 1.784 63.963 62.100 0.132 0.000 1.156 35 T CB -0.670 68.278 68.868 0.133 0.000 0.863 35 T HN 0.457 nan 8.240 nan 0.000 0.430 36 Y N 2.980 123.405 120.300 0.209 0.000 2.030 36 Y HA -0.226 4.324 4.550 -0.000 0.000 0.274 36 Y C 1.933 178.118 175.900 0.475 0.000 1.153 36 Y CA 1.620 59.924 58.100 0.340 0.000 1.115 36 Y CB -0.708 37.912 38.460 0.266 0.000 0.969 36 Y HN 0.230 nan 8.280 nan 0.000 0.488 37 L N -0.558 120.896 121.223 0.385 0.000 2.622 37 L HA 0.053 4.393 4.340 -0.000 0.000 0.233 37 L C 1.322 178.363 176.870 0.286 0.000 1.156 37 L CA 1.348 56.382 54.840 0.324 0.000 0.866 37 L CB -1.569 40.560 42.059 0.117 0.000 0.980 37 L HN 0.250 nan 8.230 nan 0.000 0.448 38 N N -0.839 117.955 118.700 0.157 0.000 2.331 38 N HA -0.135 4.605 4.740 -0.000 0.000 0.180 38 N C 1.560 177.045 175.510 -0.042 0.000 1.019 38 N CA 0.434 53.498 53.050 0.022 0.000 0.881 38 N CB -0.141 38.309 38.487 -0.062 0.000 0.972 38 N HN 0.516 nan 8.380 nan 0.000 0.435 39 H N 0.154 119.218 119.070 -0.011 0.000 2.321 39 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 39 H C 1.357 176.563 175.328 -0.203 0.000 1.087 39 H CA 1.199 57.142 56.048 -0.175 0.000 1.319 39 H CB -0.282 29.272 29.762 -0.346 0.000 1.379 39 H HN 0.267 nan 8.280 nan 0.000 0.501 40 F N 1.436 121.412 119.950 0.043 0.000 2.583 40 F HA -0.076 4.451 4.527 -0.000 0.000 0.297 40 F C 2.336 178.131 175.800 -0.008 0.000 1.131 40 F CA 0.327 58.388 58.000 0.101 0.000 1.467 40 F CB -0.107 38.942 39.000 0.082 0.000 1.097 40 F HN 0.082 nan 8.300 nan 0.000 0.586 41 E N 1.334 121.573 120.200 0.063 0.000 2.085 41 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 41 E C 2.031 178.556 176.600 -0.126 0.000 0.994 41 E CA 1.253 57.642 56.400 -0.018 0.000 0.801 41 E CB -0.242 29.430 29.700 -0.046 0.000 0.743 41 E HN 0.550 nan 8.360 nan 0.000 0.453 42 K N -0.617 119.578 120.400 -0.341 0.000 2.574 42 K HA -0.116 4.204 4.320 -0.000 0.000 0.193 42 K C 0.748 177.086 176.600 -0.436 0.000 1.035 42 K CA 1.013 57.031 56.287 -0.447 0.000 0.982 42 K CB -0.239 31.906 32.500 -0.591 0.000 0.795 42 K HN 0.230 nan 8.250 nan 0.000 0.491 43 Y N 0.564 120.887 120.300 0.038 0.000 2.696 43 Y HA 0.267 4.817 4.550 -0.000 0.000 0.260 43 Y C 1.470 177.404 175.900 0.057 0.000 1.165 43 Y CA -0.860 57.266 58.100 0.044 0.000 1.189 43 Y CB 0.635 39.128 38.460 0.055 0.000 1.180 43 Y HN -0.066 nan 8.280 nan 0.000 0.538 44 K N 0.906 121.382 120.400 0.126 0.000 2.442 44 K HA -0.185 4.135 4.320 -0.000 0.000 0.199 44 K C 0.801 177.452 176.600 0.084 0.000 1.044 44 K CA 1.303 57.647 56.287 0.095 0.000 0.941 44 K CB 0.091 32.618 32.500 0.045 0.000 0.759 44 K HN 0.327 nan 8.250 nan 0.000 0.472 45 N N 0.718 119.472 118.700 0.091 0.000 2.409 45 N HA -0.068 4.672 4.740 -0.000 0.000 0.179 45 N C 0.110 175.663 175.510 0.072 0.000 1.032 45 N CA 1.153 54.245 53.050 0.070 0.000 0.898 45 N CB 0.295 38.820 38.487 0.064 0.000 0.971 45 N HN 0.253 nan 8.380 nan 0.000 0.441 46 D N -1.193 119.264 120.400 0.096 0.000 2.474 46 D HA 0.294 4.934 4.640 -0.000 0.000 0.213 46 D C -0.378 175.972 176.300 0.084 0.000 1.120 46 D CA 0.053 54.098 54.000 0.076 0.000 0.836 46 D CB 1.347 42.184 40.800 0.062 0.000 1.019 46 D HN 0.113 nan 8.370 nan 0.000 0.507 47 I N 0.668 121.304 120.570 0.110 0.000 2.498 47 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 47 I C -0.653 175.516 176.117 0.087 0.000 1.032 47 I CA -1.057 60.310 61.300 0.112 0.000 1.073 47 I CB 2.321 40.421 38.000 0.167 0.000 1.251 47 I HN -0.072 nan 8.210 nan 0.000 0.426 48 C N 7.933 127.273 119.300 0.067 0.000 2.442 48 C HA 0.437 4.896 4.460 -0.000 0.000 0.362 48 C C 0.097 175.105 174.990 0.030 0.000 1.242 48 C CA -0.326 58.718 59.018 0.044 0.000 1.741 48 C CB -1.115 26.647 27.740 0.037 0.000 2.378 48 C HN 0.598 nan 8.230 nan 0.000 0.549 49 L N 7.441 128.678 121.223 0.023 0.000 2.276 49 L HA 0.478 4.818 4.340 -0.000 0.000 0.286 49 L C -0.462 176.397 176.870 -0.018 0.000 1.024 49 L CA -0.226 54.616 54.840 0.002 0.000 0.826 49 L CB 1.010 43.083 42.059 0.024 0.000 1.211 49 L HN 0.569 nan 8.230 nan 0.000 0.422 50 L N 3.883 125.084 121.223 -0.037 0.000 2.318 50 L HA 0.369 4.708 4.340 -0.000 0.000 0.277 50 L C 0.611 177.440 176.870 -0.069 0.000 1.008 50 L CA -0.514 54.290 54.840 -0.060 0.000 0.846 50 L CB 1.661 43.674 42.059 -0.076 0.000 1.220 50 L HN 0.582 nan 8.230 nan 0.000 0.423 51 T N -1.102 113.408 114.554 -0.073 0.000 2.788 51 T HA 0.220 4.569 4.350 -0.000 0.000 0.287 51 T C 0.284 174.899 174.700 -0.141 0.000 1.007 51 T CA -0.785 61.269 62.100 -0.077 0.000 1.005 51 T CB 1.013 69.841 68.868 -0.067 0.000 1.012 51 T HN 0.452 nan 8.240 nan 0.000 0.530 52 E N 2.608 122.712 120.200 -0.160 0.000 2.417 52 E HA 0.077 4.427 4.350 -0.000 0.000 0.261 52 E C -1.706 174.588 176.600 -0.511 0.000 1.000 52 E CA -1.423 54.790 56.400 -0.312 0.000 0.919 52 E CB 0.399 29.930 29.700 -0.281 0.000 0.955 52 E HN 0.506 nan 8.360 nan 0.000 0.455 53 P HA -0.024 nan 4.420 nan 0.000 0.238 53 P C 0.719 177.342 177.300 -1.128 0.000 1.714 53 P CA 0.188 62.870 63.100 -0.696 0.000 0.908 53 P CB -0.074 31.300 31.700 -0.542 0.000 1.893 54 V N 0.310 119.688 119.914 -0.893 0.000 2.407 54 V HA -0.199 3.920 4.120 -0.000 0.000 0.248 54 V C 2.526 178.487 176.094 -0.221 0.000 1.055 54 V CA 1.670 63.614 62.300 -0.593 0.000 1.049 54 V CB -0.858 30.826 31.823 -0.231 0.000 0.662 54 V HN 0.235 nan 8.190 nan 0.000 0.455 55 E N 0.470 120.556 120.200 -0.191 0.000 2.153 55 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 55 E C 2.219 178.811 176.600 -0.013 0.000 0.988 55 E CA 1.096 57.455 56.400 -0.069 0.000 0.811 55 E CB -0.203 29.456 29.700 -0.069 0.000 0.746 55 E HN 0.611 nan 8.360 nan 0.000 0.466 56 K N -0.463 119.899 120.400 -0.063 0.000 2.062 56 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 56 K C 2.016 178.848 176.600 0.387 0.000 1.051 56 K CA 1.015 57.373 56.287 0.118 0.000 0.941 56 K CB -0.111 32.429 32.500 0.066 0.000 0.719 56 K HN 0.169 nan 8.250 nan 0.000 0.440 57 W N 1.421 122.855 121.300 0.222 0.000 2.402 57 W HA -0.029 4.631 4.660 -0.000 0.000 0.286 57 W C 1.756 178.388 176.519 0.189 0.000 1.221 57 W CA 0.508 58.030 57.345 0.294 0.000 1.257 57 W CB -0.623 29.024 29.460 0.313 0.000 1.120 57 W HN 0.077 nan 8.180 nan 0.000 0.551 58 R N -0.449 120.241 120.500 0.317 0.000 2.236 58 R HA -0.058 4.282 4.340 -0.000 0.000 0.208 58 R C 0.272 176.630 176.300 0.097 0.000 1.036 58 R CA 0.713 56.915 56.100 0.170 0.000 1.001 58 R CB -0.261 30.104 30.300 0.109 0.000 0.896 58 R HN -0.106 nan 8.270 nan 0.000 0.464 59 N N 0.115 118.878 118.700 0.106 0.000 2.707 59 N HA 0.085 4.824 4.740 -0.000 0.000 0.249 59 N C -1.695 173.839 175.510 0.040 0.000 1.299 59 N CA -0.190 52.889 53.050 0.049 0.000 0.769 59 N CB 1.419 39.926 38.487 0.033 0.000 1.236 59 N HN -0.237 nan 8.380 nan 0.000 0.524 60 V N 3.551 123.452 119.914 -0.022 0.000 2.284 60 V HA 0.304 4.424 4.120 -0.000 0.000 0.260 60 V C 0.682 176.722 176.094 -0.091 0.000 1.084 60 V CA -0.650 61.577 62.300 -0.123 0.000 0.894 60 V CB 0.031 31.645 31.823 -0.349 0.000 1.119 60 V HN 0.705 nan 8.190 nan 0.000 0.484 61 N N 3.909 122.583 118.700 -0.043 0.000 2.708 61 N HA -0.254 4.486 4.740 -0.000 0.000 0.251 61 N C 1.156 176.649 175.510 -0.029 0.000 1.123 61 N CA 1.421 54.453 53.050 -0.030 0.000 0.739 61 N CB -0.820 37.645 38.487 -0.037 0.000 1.113 61 N HN 1.176 nan 8.380 nan 0.000 0.561 62 G N -2.351 106.431 108.800 -0.029 0.000 2.541 62 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.201 62 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.201 62 G C -0.079 174.795 174.900 -0.044 0.000 1.026 62 G CA 0.053 45.135 45.100 -0.029 0.000 0.687 62 G HN 0.312 nan 8.290 nan 0.000 0.492 63 V N 2.203 122.078 119.914 -0.065 0.000 2.649 63 V HA 0.504 4.624 4.120 -0.000 0.000 0.292 63 V C 0.350 176.391 176.094 -0.089 0.000 1.055 63 V CA -0.431 61.808 62.300 -0.101 0.000 1.023 63 V CB 1.663 33.402 31.823 -0.139 0.000 0.992 63 V HN 0.406 nan 8.190 nan 0.000 0.480 64 N N 3.846 122.480 118.700 -0.110 0.000 2.645 64 N HA 0.251 4.991 4.740 -0.000 0.000 0.233 64 N C 0.750 176.188 175.510 -0.119 0.000 1.058 64 N CA -0.043 52.969 53.050 -0.063 0.000 0.942 64 N CB 0.634 39.087 38.487 -0.056 0.000 1.210 64 N HN 0.683 nan 8.380 nan 0.000 0.512 65 L N 1.967 123.173 121.223 -0.029 0.000 2.046 65 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 65 L C 1.977 178.788 176.870 -0.099 0.000 1.077 65 L CA 0.777 55.614 54.840 -0.004 0.000 0.747 65 L CB -0.211 42.002 42.059 0.257 0.000 0.896 65 L HN 0.439 nan 8.230 nan 0.000 0.432 66 L N 0.512 121.741 121.223 0.009 0.000 2.012 66 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 66 L C 2.521 179.237 176.870 -0.257 0.000 1.073 66 L CA 2.113 56.795 54.840 -0.262 0.000 0.748 66 L CB -0.516 41.639 42.059 0.161 0.000 0.891 66 L HN 0.245 nan 8.230 nan 0.000 0.431 67 E N -0.255 119.882 120.200 -0.105 0.000 2.058 67 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 67 E C 2.090 178.588 176.600 -0.170 0.000 0.997 67 E CA 2.053 58.404 56.400 -0.082 0.000 0.801 67 E CB -0.631 29.022 29.700 -0.078 0.000 0.746 67 E HN 0.580 nan 8.360 nan 0.000 0.450 68 L N 0.028 121.056 121.223 -0.325 0.000 2.083 68 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 68 L C 2.773 179.480 176.870 -0.271 0.000 1.083 68 L CA 1.401 55.944 54.840 -0.495 0.000 0.752 68 L CB -0.574 40.788 42.059 -1.162 0.000 0.899 68 L HN 0.347 nan 8.230 nan 0.000 0.433 69 M N -0.587 118.840 119.600 -0.290 0.000 2.086 69 M HA -0.262 4.218 4.480 -0.000 0.000 0.261 69 M C 2.267 178.434 176.300 -0.222 0.000 1.067 69 M CA 2.053 57.194 55.300 -0.264 0.000 1.116 69 M CB -0.598 31.553 32.600 -0.748 0.000 1.348 69 M HN 0.182 nan 8.290 nan 0.000 0.407 70 Y N 0.041 120.212 120.300 -0.215 0.000 2.421 70 Y HA -0.184 4.366 4.550 -0.000 0.000 0.292 70 Y C 2.605 178.441 175.900 -0.107 0.000 1.136 70 Y CA 1.083 59.086 58.100 -0.162 0.000 1.255 70 Y CB -0.042 38.325 38.460 -0.156 0.000 0.991 70 Y HN 0.317 nan 8.280 nan 0.000 0.552 71 K N -0.210 120.222 120.400 0.053 0.000 2.211 71 K HA -0.104 4.216 4.320 -0.000 0.000 0.201 71 K C -0.188 176.445 176.600 0.055 0.000 1.052 71 K CA 1.300 57.605 56.287 0.030 0.000 0.973 71 K CB 0.394 32.885 32.500 -0.015 0.000 0.766 71 K HN 0.037 nan 8.250 nan 0.000 0.466 72 D N -0.174 120.281 120.400 0.092 0.000 2.714 72 D HA 0.194 4.834 4.640 -0.000 0.000 0.264 72 D C -2.304 174.096 176.300 0.168 0.000 1.231 72 D CA -1.909 52.180 54.000 0.149 0.000 0.802 72 D CB 1.415 42.355 40.800 0.234 0.000 1.319 72 D HN -0.130 nan 8.370 nan 0.000 0.528 73 P HA -0.166 nan 4.420 nan 0.000 0.215 73 P C 1.239 178.585 177.300 0.077 0.000 1.163 73 P CA 1.332 64.478 63.100 0.075 0.000 0.894 73 P CB 0.385 32.120 31.700 0.058 0.000 0.791 74 K N -0.556 119.878 120.400 0.058 0.000 2.211 74 K HA -0.188 4.132 4.320 -0.000 0.000 0.204 74 K C 2.123 178.711 176.600 -0.019 0.000 1.047 74 K CA 1.270 57.573 56.287 0.027 0.000 0.935 74 K CB -0.149 32.364 32.500 0.022 0.000 0.728 74 K HN 0.118 nan 8.250 nan 0.000 0.452 75 K N -1.034 119.349 120.400 -0.027 0.000 2.244 75 K HA -0.040 4.279 4.320 -0.000 0.000 0.200 75 K C 0.839 177.179 176.600 -0.432 0.000 1.052 75 K CA 0.527 56.680 56.287 -0.222 0.000 0.980 75 K CB 0.261 32.648 32.500 -0.189 0.000 0.838 75 K HN 0.117 nan 8.250 nan 0.000 0.481 76 W N -0.163 121.129 121.300 -0.012 0.000 3.008 76 W HA 0.356 5.016 4.660 -0.000 0.000 0.355 76 W C 1.542 178.070 176.519 0.015 0.000 1.095 76 W CA -0.064 57.274 57.345 -0.012 0.000 1.738 76 W CB 0.611 30.044 29.460 -0.044 0.000 1.091 76 W HN 0.087 nan 8.180 nan 0.000 0.574 77 A N 0.479 123.395 122.820 0.161 0.000 1.933 77 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 77 A C 1.897 179.574 177.584 0.155 0.000 1.175 77 A CA 1.922 54.055 52.037 0.160 0.000 0.628 77 A CB -0.508 18.566 19.000 0.124 0.000 0.814 77 A HN 0.237 nan 8.150 nan 0.000 0.444 78 M N 0.542 120.188 119.600 0.076 0.000 2.066 78 M HA -0.019 4.461 4.480 -0.000 0.000 0.259 78 M C -1.093 175.221 176.300 0.023 0.000 1.074 78 M CA 2.088 57.406 55.300 0.029 0.000 1.114 78 M CB -1.204 31.381 32.600 -0.024 0.000 1.306 78 M HN 0.132 nan 8.290 nan 0.000 0.411 79 P HA -0.125 nan 4.420 nan 0.000 0.217 79 P C 1.537 178.907 177.300 0.117 0.000 1.150 79 P CA 1.223 64.363 63.100 0.067 0.000 0.832 79 P CB -0.464 31.319 31.700 0.137 0.000 0.787 80 F N 1.017 120.988 119.950 0.035 0.000 2.051 80 F HA -0.194 4.333 4.527 -0.000 0.000 0.296 80 F C 2.158 177.859 175.800 -0.165 0.000 1.122 80 F CA 1.695 59.661 58.000 -0.057 0.000 1.201 80 F CB -0.851 38.096 39.000 -0.088 0.000 0.978 80 F HN -0.194 nan 8.300 nan 0.000 0.472 81 Q N -0.201 119.489 119.800 -0.183 0.000 2.226 81 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 81 Q C 2.506 178.324 176.000 -0.304 0.000 0.975 81 Q CA 1.393 57.014 55.803 -0.302 0.000 0.866 81 Q CB -0.925 27.787 28.738 -0.044 0.000 0.915 81 Q HN 0.483 nan 8.270 nan 0.000 0.440 82 S N -0.181 115.384 115.700 -0.224 0.000 2.368 82 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 82 S C 1.806 176.251 174.600 -0.257 0.000 1.029 82 S CA 0.784 58.824 58.200 -0.267 0.000 0.988 82 S CB -0.193 62.881 63.200 -0.210 0.000 0.838 82 S HN 0.453 nan 8.310 nan 0.000 0.462 83 Y N 1.860 121.944 120.300 -0.359 0.000 2.263 83 Y HA 0.057 4.607 4.550 -0.000 0.000 0.292 83 Y C 2.198 177.876 175.900 -0.369 0.000 1.130 83 Y CA 0.974 58.884 58.100 -0.316 0.000 1.179 83 Y CB -0.604 37.707 38.460 -0.249 0.000 0.998 83 Y HN 0.115 nan 8.280 nan 0.000 0.532 84 V N -0.627 118.875 119.914 -0.688 0.000 2.407 84 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 84 V C 2.265 178.149 176.094 -0.351 0.000 1.055 84 V CA 2.410 64.271 62.300 -0.732 0.000 1.049 84 V CB -1.056 30.106 31.823 -1.102 0.000 0.662 84 V HN 0.422 nan 8.190 nan 0.000 0.455 85 T N 0.331 114.698 114.554 -0.311 0.000 2.708 85 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 85 T C 1.876 176.454 174.700 -0.203 0.000 1.037 85 T CA 1.858 63.844 62.100 -0.190 0.000 1.146 85 T CB -0.338 68.372 68.868 -0.263 0.000 0.865 85 T HN 0.293 nan 8.240 nan 0.000 0.435 86 L N 1.653 122.702 121.223 -0.289 0.000 1.970 86 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 86 L C 2.781 179.513 176.870 -0.231 0.000 1.071 86 L CA 2.502 57.186 54.840 -0.260 0.000 0.751 86 L CB -1.319 40.582 42.059 -0.264 0.000 0.889 86 L HN 0.450 nan 8.230 nan 0.000 0.432 87 T N -3.974 110.382 114.554 -0.329 0.000 2.867 87 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 87 T C 1.843 176.467 174.700 -0.125 0.000 1.057 87 T CA 1.284 63.243 62.100 -0.234 0.000 1.136 87 T CB -0.364 68.364 68.868 -0.233 0.000 0.874 87 T HN 0.182 nan 8.240 nan 0.000 0.466 88 M N 0.670 120.220 119.600 -0.084 0.000 2.200 88 M HA 0.288 4.768 4.480 -0.000 0.000 0.265 88 M C 2.257 178.537 176.300 -0.032 0.000 1.066 88 M CA 0.707 55.958 55.300 -0.082 0.000 1.127 88 M CB -1.334 31.257 32.600 -0.014 0.000 1.379 88 M HN 0.300 nan 8.290 nan 0.000 0.420 89 L N -0.079 121.151 121.223 0.013 0.000 2.093 89 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 89 L C 2.416 179.304 176.870 0.029 0.000 1.085 89 L CA 1.254 56.133 54.840 0.064 0.000 0.755 89 L CB -0.160 41.899 42.059 0.000 0.000 0.904 89 L HN 0.372 nan 8.230 nan 0.000 0.435 90 Q N -0.995 118.785 119.800 -0.032 0.000 2.084 90 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 90 Q C 2.269 178.246 176.000 -0.037 0.000 0.978 90 Q CA 1.903 57.685 55.803 -0.034 0.000 0.844 90 Q CB -0.114 28.588 28.738 -0.059 0.000 0.898 90 Q HN 0.444 nan 8.270 nan 0.000 0.426 91 S N -0.053 115.596 115.700 -0.085 0.000 2.368 91 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 91 S C 1.604 176.150 174.600 -0.091 0.000 1.030 91 S CA 1.201 59.328 58.200 -0.122 0.000 0.999 91 S CB -0.285 62.789 63.200 -0.209 0.000 0.844 91 S HN 0.459 nan 8.310 nan 0.000 0.459 92 H N 0.613 119.672 119.070 -0.020 0.000 2.456 92 H HA -0.044 4.512 4.556 -0.000 0.000 0.296 92 H C 2.284 177.613 175.328 0.003 0.000 1.079 92 H CA 1.598 57.643 56.048 -0.004 0.000 1.322 92 H CB 0.085 29.836 29.762 -0.019 0.000 1.388 92 H HN 0.494 nan 8.280 nan 0.000 0.538 93 T N -2.452 112.168 114.554 0.111 0.000 3.054 93 T HA 0.396 4.746 4.350 -0.000 0.000 0.255 93 T C 0.956 175.678 174.700 0.037 0.000 1.035 93 T CA 0.039 62.179 62.100 0.066 0.000 0.941 93 T CB 0.163 69.061 68.868 0.051 0.000 1.026 93 T HN 0.307 nan 8.240 nan 0.000 0.533 94 A N 4.400 127.235 122.820 0.023 0.000 2.522 94 A HA 0.484 4.803 4.320 -0.000 0.000 0.256 94 A C -1.849 175.746 177.584 0.018 0.000 1.086 94 A CA -1.194 50.850 52.037 0.011 0.000 0.763 94 A CB -0.120 18.877 19.000 -0.006 0.000 1.024 94 A HN 0.354 nan 8.150 nan 0.000 0.502 95 P HA 0.351 nan 4.420 nan 0.000 0.274 95 P C -0.069 177.242 177.300 0.018 0.000 1.246 95 P CA 0.061 63.173 63.100 0.019 0.000 0.795 95 P CB 1.265 32.975 31.700 0.017 0.000 1.006 96 T N -0.375 114.192 114.554 0.022 0.000 2.802 96 T HA 0.260 4.610 4.350 -0.000 0.000 0.311 96 T C 0.291 175.007 174.700 0.025 0.000 1.405 96 T CA -0.638 61.476 62.100 0.023 0.000 1.016 96 T CB 0.627 69.511 68.868 0.028 0.000 1.352 96 T HN 0.245 nan 8.240 nan 0.000 0.498 97 N N 0.740 119.455 118.700 0.025 0.000 2.282 97 N HA 0.126 4.865 4.740 -0.000 0.000 0.185 97 N C 0.100 175.628 175.510 0.031 0.000 1.099 97 N CA 0.045 53.111 53.050 0.025 0.000 0.878 97 N CB 0.316 38.816 38.487 0.021 0.000 0.993 97 N HN 0.452 nan 8.380 nan 0.000 0.481 98 K N 1.266 121.687 120.400 0.036 0.000 2.230 98 K HA 0.118 4.438 4.320 -0.000 0.000 0.253 98 K C 0.890 177.520 176.600 0.051 0.000 1.008 98 K CA 0.110 56.423 56.287 0.044 0.000 0.910 98 K CB 1.046 33.576 32.500 0.051 0.000 0.994 98 K HN 0.003 nan 8.250 nan 0.000 0.495 99 K N 0.393 120.826 120.400 0.054 0.000 2.358 99 K HA 0.123 4.443 4.320 -0.000 0.000 0.200 99 K C -0.078 176.579 176.600 0.095 0.000 1.030 99 K CA -0.168 56.157 56.287 0.063 0.000 1.097 99 K CB 0.215 32.741 32.500 0.043 0.000 0.862 99 K HN 0.217 nan 8.250 nan 0.000 0.534 100 L N 0.665 121.946 121.223 0.098 0.000 2.401 100 L HA 0.409 4.749 4.340 -0.000 0.000 0.266 100 L C -1.702 175.238 176.870 0.116 0.000 0.991 100 L CA -0.484 54.438 54.840 0.137 0.000 0.818 100 L CB 1.861 43.991 42.059 0.118 0.000 1.321 100 L HN -0.199 nan 8.230 nan 0.000 0.413 101 K N 5.178 125.655 120.400 0.128 0.000 2.541 101 K HA 0.631 4.951 4.320 -0.000 0.000 0.250 101 K C -1.840 174.796 176.600 0.059 0.000 0.950 101 K CA -0.439 55.895 56.287 0.078 0.000 0.805 101 K CB 1.261 33.800 32.500 0.066 0.000 1.166 101 K HN 0.687 nan 8.250 nan 0.000 0.430 102 I N 5.241 125.819 120.570 0.013 0.000 2.389 102 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 102 I C -0.448 175.648 176.117 -0.036 0.000 0.999 102 I CA -0.729 60.550 61.300 -0.036 0.000 1.129 102 I CB 1.800 39.697 38.000 -0.171 0.000 1.288 102 I HN 0.507 nan 8.210 nan 0.000 0.444 103 M N 5.136 124.731 119.600 -0.009 0.000 2.383 103 M HA 0.327 4.807 4.480 -0.000 0.000 0.325 103 M C -0.253 176.059 176.300 0.019 0.000 1.092 103 M CA -0.539 54.751 55.300 -0.017 0.000 0.961 103 M CB 2.251 34.828 32.600 -0.039 0.000 1.672 103 M HN 0.460 nan 8.290 nan 0.000 0.438 104 E N 4.767 124.973 120.200 0.011 0.000 1.996 104 E HA 0.239 4.589 4.350 -0.000 0.000 0.280 104 E C -0.718 175.936 176.600 0.091 0.000 1.092 104 E CA 0.067 56.504 56.400 0.061 0.000 0.862 104 E CB 0.433 30.160 29.700 0.045 0.000 1.066 104 E HN 0.536 nan 8.360 nan 0.000 0.396 105 R N 0.667 121.267 120.500 0.166 0.000 4.015 105 R HA -0.151 4.189 4.340 -0.000 0.000 0.436 105 R C -0.827 175.594 176.300 0.202 0.000 0.243 105 R CA 0.822 57.063 56.100 0.235 0.000 1.380 105 R CB -1.319 29.125 30.300 0.240 0.000 1.148 105 R HN 0.787 nan 8.270 nan 0.000 0.490 106 S N -0.940 114.919 115.700 0.264 0.000 2.776 106 S HA 0.537 5.007 4.470 -0.000 0.000 0.292 106 S C 0.641 175.335 174.600 0.156 0.000 1.187 106 S CA -0.556 57.815 58.200 0.285 0.000 0.834 106 S CB 1.464 65.001 63.200 0.561 0.000 1.199 106 S HN 0.695 nan 8.310 nan 0.000 0.514 107 I N 0.048 120.672 120.570 0.089 0.000 2.761 107 I HA 0.056 4.226 4.170 -0.000 0.000 0.261 107 I C 1.234 177.027 176.117 -0.540 0.000 1.198 107 I CA 0.825 61.987 61.300 -0.230 0.000 1.482 107 I CB -0.213 37.598 38.000 -0.315 0.000 1.100 107 I HN 0.659 nan 8.210 nan 0.000 0.445 108 F N 0.648 120.442 119.950 -0.260 0.000 2.163 108 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 108 F C 2.895 178.178 175.800 -0.861 0.000 1.094 108 F CA 1.391 59.028 58.000 -0.605 0.000 1.290 108 F CB -0.808 38.097 39.000 -0.157 0.000 1.017 108 F HN 0.131 nan 8.300 nan 0.000 0.483 109 S N 0.323 115.867 115.700 -0.260 0.000 2.406 109 S HA -0.022 4.448 4.470 -0.000 0.000 0.228 109 S C 2.144 176.729 174.600 -0.025 0.000 1.020 109 S CA 0.537 58.604 58.200 -0.221 0.000 0.965 109 S CB -0.817 62.564 63.200 0.302 0.000 0.798 109 S HN 0.254 nan 8.310 nan 0.000 0.488 110 A N 2.435 125.234 122.820 -0.034 0.000 1.933 110 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 110 A C 2.320 179.829 177.584 -0.125 0.000 1.175 110 A CA 1.513 53.557 52.037 0.011 0.000 0.628 110 A CB -0.639 18.325 19.000 -0.061 0.000 0.814 110 A HN 0.587 nan 8.150 nan 0.000 0.444 111 R N -1.698 118.478 120.500 -0.539 0.000 2.052 111 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 111 R C 1.964 177.974 176.300 -0.483 0.000 1.145 111 R CA 1.438 57.046 56.100 -0.819 0.000 0.952 111 R CB -0.446 28.852 30.300 -1.671 0.000 0.847 111 R HN 0.597 nan 8.270 nan 0.000 0.431 112 Y N -0.583 119.433 120.300 -0.473 0.000 2.439 112 Y HA -0.164 4.386 4.550 -0.000 0.000 0.292 112 Y C 2.205 177.895 175.900 -0.350 0.000 1.130 112 Y CA 0.222 58.045 58.100 -0.461 0.000 1.254 112 Y CB 0.194 38.158 38.460 -0.827 0.000 1.000 112 Y HN 0.215 nan 8.280 nan 0.000 0.554 113 C N -1.995 117.175 119.300 -0.217 0.000 2.617 113 C HA 0.102 4.562 4.460 -0.000 0.000 0.297 113 C C 2.257 177.123 174.990 -0.207 0.000 1.689 113 C CA -0.339 58.515 59.018 -0.273 0.000 2.073 113 C CB -1.118 26.303 27.740 -0.531 0.000 1.751 113 C HN 0.355 nan 8.230 nan 0.000 0.731 114 F N 1.635 121.577 119.950 -0.013 0.000 2.102 114 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 114 F C 2.432 178.275 175.800 0.072 0.000 1.105 114 F CA 1.607 59.638 58.000 0.052 0.000 1.239 114 F CB -0.972 38.079 39.000 0.086 0.000 0.991 114 F HN -0.024 nan 8.300 nan 0.000 0.474 115 V N -0.066 119.989 119.914 0.234 0.000 2.270 115 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 115 V C 2.388 178.615 176.094 0.221 0.000 1.043 115 V CA 2.142 64.583 62.300 0.235 0.000 1.014 115 V CB -0.555 31.420 31.823 0.252 0.000 0.645 115 V HN 0.246 nan 8.190 nan 0.000 0.447 116 E N 1.029 121.328 120.200 0.165 0.000 2.097 116 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 116 E C 2.023 178.634 176.600 0.018 0.000 1.000 116 E CA 2.189 58.644 56.400 0.091 0.000 0.804 116 E CB -0.667 29.067 29.700 0.056 0.000 0.740 116 E HN 0.676 nan 8.360 nan 0.000 0.454 117 N N -1.224 117.486 118.700 0.016 0.000 2.166 117 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 117 N C 1.572 177.128 175.510 0.076 0.000 1.019 117 N CA 1.312 54.364 53.050 0.003 0.000 0.856 117 N CB -0.044 38.394 38.487 -0.082 0.000 0.993 117 N HN 0.198 nan 8.380 nan 0.000 0.426 118 M N 0.907 120.588 119.600 0.134 0.000 2.296 118 M HA -0.068 4.412 4.480 -0.000 0.000 0.265 118 M C 2.094 178.455 176.300 0.101 0.000 1.064 118 M CA 0.905 56.303 55.300 0.163 0.000 1.109 118 M CB -0.967 31.753 32.600 0.201 0.000 1.396 118 M HN 0.229 nan 8.290 nan 0.000 0.430 119 R N 0.056 120.588 120.500 0.052 0.000 2.073 119 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 119 R C 2.233 178.494 176.300 -0.065 0.000 1.120 119 R CA 1.065 57.132 56.100 -0.055 0.000 0.967 119 R CB 0.070 30.179 30.300 -0.317 0.000 0.862 119 R HN 0.293 nan 8.270 nan 0.000 0.436 120 R N 0.654 121.127 120.500 -0.045 0.000 2.066 120 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 120 R C 1.940 178.247 176.300 0.012 0.000 1.131 120 R CA 1.785 57.868 56.100 -0.028 0.000 0.955 120 R CB -0.481 29.808 30.300 -0.019 0.000 0.851 120 R HN 0.567 nan 8.270 nan 0.000 0.432 121 N N -0.339 118.391 118.700 0.050 0.000 2.521 121 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 121 N C 0.833 176.379 175.510 0.061 0.000 1.146 121 N CA 0.745 53.839 53.050 0.074 0.000 0.893 121 N CB 0.496 39.062 38.487 0.132 0.000 0.975 121 N HN 0.283 nan 8.380 nan 0.000 0.451 122 G N 0.000 108.827 108.800 0.045 0.000 2.175 122 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 122 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 122 G C 0.859 175.789 174.900 0.048 0.000 0.982 122 G CA 0.351 45.473 45.100 0.037 0.000 0.641 122 G HN 0.386 nan 8.290 nan 0.000 0.527 123 S N -0.563 115.179 115.700 0.071 0.000 2.383 123 S HA 0.177 4.647 4.470 -0.000 0.000 0.227 123 S C 1.130 175.771 174.600 0.068 0.000 1.026 123 S CA 0.635 58.881 58.200 0.076 0.000 0.981 123 S CB -0.007 63.257 63.200 0.107 0.000 0.818 123 S HN 0.479 nan 8.310 nan 0.000 0.472 124 L N 2.075 123.346 121.223 0.079 0.000 2.272 124 L HA 0.389 4.729 4.340 -0.000 0.000 0.289 124 L C 0.090 177.001 176.870 0.068 0.000 1.032 124 L CA -0.394 54.498 54.840 0.088 0.000 0.810 124 L CB 1.362 43.508 42.059 0.146 0.000 1.205 124 L HN 0.110 nan 8.230 nan 0.000 0.422 125 E N 1.258 121.491 120.200 0.055 0.000 2.366 125 E HA -0.031 4.319 4.350 -0.000 0.000 0.266 125 E C 0.630 177.275 176.600 0.075 0.000 1.051 125 E CA -0.218 56.208 56.400 0.044 0.000 0.884 125 E CB 1.262 30.976 29.700 0.024 0.000 1.006 125 E HN 0.416 nan 8.360 nan 0.000 0.417 126 Q N 2.605 122.444 119.800 0.065 0.000 2.118 126 Q HA -0.218 4.122 4.340 -0.000 0.000 0.211 126 Q C 1.758 177.837 176.000 0.132 0.000 0.998 126 Q CA 2.528 58.392 55.803 0.102 0.000 0.872 126 Q CB -0.705 28.072 28.738 0.064 0.000 0.925 126 Q HN 0.794 nan 8.270 nan 0.000 0.414 127 G N -0.735 108.111 108.800 0.077 0.000 2.448 127 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 127 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 127 G C 1.254 176.189 174.900 0.058 0.000 1.127 127 G CA 1.039 46.173 45.100 0.057 0.000 0.766 127 G HN 0.393 nan 8.290 nan 0.000 0.552 128 M N -1.156 118.488 119.600 0.074 0.000 2.193 128 M HA 0.091 4.571 4.480 -0.000 0.000 0.265 128 M C 2.341 178.702 176.300 0.101 0.000 1.071 128 M CA 0.928 56.267 55.300 0.066 0.000 1.140 128 M CB -0.345 32.289 32.600 0.057 0.000 1.369 128 M HN 0.257 nan 8.290 nan 0.000 0.423 129 Y N 1.881 122.201 120.300 0.034 0.000 2.165 129 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 129 Y C 1.997 177.931 175.900 0.058 0.000 1.155 129 Y CA 1.815 59.947 58.100 0.053 0.000 1.164 129 Y CB -0.411 38.081 38.460 0.053 0.000 0.978 129 Y HN 0.238 nan 8.280 nan 0.000 0.513 130 N N -0.557 118.163 118.700 0.033 0.000 2.120 130 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 130 N C 1.815 177.272 175.510 -0.088 0.000 1.024 130 N CA 1.978 54.996 53.050 -0.055 0.000 0.852 130 N CB -0.830 37.681 38.487 0.040 0.000 1.003 130 N HN 0.378 nan 8.380 nan 0.000 0.424 131 T N 1.482 116.015 114.554 -0.035 0.000 2.708 131 T HA -0.003 4.346 4.350 -0.000 0.000 0.266 131 T C 2.051 176.761 174.700 0.017 0.000 1.037 131 T CA 0.728 62.829 62.100 0.001 0.000 1.146 131 T CB -0.275 68.615 68.868 0.038 0.000 0.865 131 T HN 0.129 nan 8.240 nan 0.000 0.435 132 L N 0.745 121.926 121.223 -0.071 0.000 2.046 132 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 132 L C 2.900 179.611 176.870 -0.265 0.000 1.077 132 L CA 1.138 55.859 54.840 -0.198 0.000 0.747 132 L CB -0.506 41.448 42.059 -0.174 0.000 0.896 132 L HN 0.157 nan 8.230 nan 0.000 0.432 133 E N 0.006 120.085 120.200 -0.203 0.000 2.110 133 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 133 E C 2.146 178.728 176.600 -0.029 0.000 0.988 133 E CA 0.879 57.228 56.400 -0.086 0.000 0.804 133 E CB -0.071 29.457 29.700 -0.287 0.000 0.745 133 E HN 0.437 nan 8.360 nan 0.000 0.458 134 E N -0.297 119.854 120.200 -0.082 0.000 2.110 134 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 134 E C 1.960 178.490 176.600 -0.116 0.000 0.988 134 E CA 0.673 57.007 56.400 -0.110 0.000 0.804 134 E CB -0.391 29.201 29.700 -0.179 0.000 0.745 134 E HN 0.406 nan 8.360 nan 0.000 0.458 135 W N 0.207 121.405 121.300 -0.170 0.000 2.388 135 W HA -0.144 4.516 4.660 -0.000 0.000 0.294 135 W C 2.144 178.592 176.519 -0.118 0.000 1.212 135 W CA 0.883 58.130 57.345 -0.163 0.000 1.271 135 W CB -0.588 28.683 29.460 -0.315 0.000 1.126 135 W HN 0.172 nan 8.180 nan 0.000 0.535 136 Y N 0.136 120.519 120.300 0.139 0.000 2.293 136 Y HA -0.209 4.341 4.550 -0.000 0.000 0.291 136 Y C 2.256 178.151 175.900 -0.008 0.000 1.137 136 Y CA 1.136 59.238 58.100 0.004 0.000 1.202 136 Y CB -0.348 38.052 38.460 -0.100 0.000 0.990 136 Y HN -0.126 nan 8.280 nan 0.000 0.537 137 K N -0.626 119.865 120.400 0.152 0.000 2.062 137 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 137 K C 1.820 178.468 176.600 0.080 0.000 1.051 137 K CA 1.308 57.646 56.287 0.085 0.000 0.941 137 K CB -0.355 32.176 32.500 0.052 0.000 0.719 137 K HN 0.181 nan 8.250 nan 0.000 0.440 138 F N 2.077 121.982 119.950 -0.075 0.000 2.134 138 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 138 F C 1.766 177.544 175.800 -0.037 0.000 1.097 138 F CA 1.148 59.084 58.000 -0.106 0.000 1.264 138 F CB -0.161 38.691 39.000 -0.246 0.000 1.001 138 F HN -0.105 nan 8.300 nan 0.000 0.479 139 I N 0.844 121.381 120.570 -0.055 0.000 2.142 139 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 139 I C 2.534 178.546 176.117 -0.175 0.000 1.078 139 I CA 1.949 63.167 61.300 -0.136 0.000 1.343 139 I CB -0.765 37.252 38.000 0.029 0.000 1.046 139 I HN 0.277 nan 8.210 nan 0.000 0.405 140 E N 1.215 121.352 120.200 -0.104 0.000 2.153 140 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 140 E C 1.742 178.251 176.600 -0.152 0.000 0.988 140 E CA 1.322 57.648 56.400 -0.124 0.000 0.811 140 E CB -0.388 29.276 29.700 -0.060 0.000 0.746 140 E HN 0.545 nan 8.360 nan 0.000 0.466 141 E N 0.423 120.536 120.200 -0.145 0.000 2.274 141 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 141 E C 1.096 177.583 176.600 -0.189 0.000 0.996 141 E CA 1.058 57.378 56.400 -0.134 0.000 0.840 141 E CB 0.320 29.972 29.700 -0.081 0.000 0.772 141 E HN 0.266 nan 8.360 nan 0.000 0.491 142 S N 0.178 115.703 115.700 -0.292 0.000 3.248 142 S HA 0.224 4.694 4.470 -0.000 0.000 0.173 142 S C 0.651 175.147 174.600 -0.174 0.000 0.749 142 S CA -0.574 57.456 58.200 -0.284 0.000 0.898 142 S CB 0.036 62.915 63.200 -0.535 0.000 1.027 142 S HN 0.008 nan 8.310 nan 0.000 0.781 143 I N 4.430 124.885 120.570 -0.191 0.000 2.886 143 I HA -0.032 4.138 4.170 -0.000 0.000 0.293 143 I C 0.534 176.629 176.117 -0.036 0.000 1.157 143 I CA 0.259 61.508 61.300 -0.084 0.000 1.472 143 I CB -0.591 37.362 38.000 -0.079 0.000 1.492 143 I HN 0.419 nan 8.210 nan 0.000 0.652 144 H N 6.193 125.224 119.070 -0.065 0.000 2.897 144 H HA 0.196 4.752 4.556 -0.000 0.000 0.347 144 H C -0.702 174.599 175.328 -0.045 0.000 1.068 144 H CA 0.068 56.091 56.048 -0.042 0.000 1.426 144 H CB 1.060 30.808 29.762 -0.022 0.000 1.410 144 H HN 0.231 nan 8.280 nan 0.000 0.597 145 V N 5.489 125.599 119.914 0.326 0.000 2.448 145 V HA 0.049 4.169 4.120 -0.000 0.000 0.295 145 V C 0.116 176.349 176.094 0.232 0.000 1.025 145 V CA -0.876 61.498 62.300 0.122 0.000 0.859 145 V CB 1.601 33.312 31.823 -0.187 0.000 0.988 145 V HN 0.681 nan 8.190 nan 0.000 0.431 146 Q N 3.380 123.255 119.800 0.126 0.000 2.281 146 Q HA 0.574 4.914 4.340 -0.000 0.000 0.267 146 Q C -0.249 175.810 176.000 0.099 0.000 1.053 146 Q CA 0.290 56.138 55.803 0.076 0.000 0.905 146 Q CB 1.003 29.763 28.738 0.036 0.000 1.195 146 Q HN 0.964 nan 8.270 nan 0.000 0.398 147 A N 4.801 127.645 122.820 0.039 0.000 2.679 147 A HA 0.344 4.664 4.320 -0.000 0.000 0.288 147 A C -0.704 176.793 177.584 -0.145 0.000 1.160 147 A CA -0.663 51.369 52.037 -0.008 0.000 0.763 147 A CB 0.757 19.776 19.000 0.033 0.000 1.270 147 A HN 0.843 nan 8.150 nan 0.000 0.417 148 D N 0.828 121.036 120.400 -0.319 0.000 2.422 148 D HA 0.183 4.823 4.640 -0.000 0.000 0.218 148 D C -0.205 175.919 176.300 -0.294 0.000 1.047 148 D CA 0.600 54.325 54.000 -0.459 0.000 0.885 148 D CB 0.881 40.970 40.800 -1.185 0.000 1.035 148 D HN 0.405 nan 8.370 nan 0.000 0.502 149 L N 0.968 122.058 121.223 -0.222 0.000 2.493 149 L HA 0.419 4.758 4.340 -0.000 0.000 0.265 149 L C -1.850 175.019 176.870 -0.002 0.000 0.954 149 L CA -0.473 54.350 54.840 -0.029 0.000 0.844 149 L CB 2.474 44.619 42.059 0.143 0.000 1.302 149 L HN -0.214 nan 8.230 nan 0.000 0.405 150 I N 6.261 126.824 120.570 -0.010 0.000 2.382 150 I HA 0.403 4.573 4.170 -0.000 0.000 0.285 150 I C -0.558 175.570 176.117 0.018 0.000 1.007 150 I CA -0.390 60.905 61.300 -0.008 0.000 1.142 150 I CB 1.379 39.312 38.000 -0.112 0.000 1.289 150 I HN 0.486 nan 8.210 nan 0.000 0.453 151 I N 6.712 127.319 120.570 0.062 0.000 2.312 151 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 151 I C -0.702 175.468 176.117 0.087 0.000 1.031 151 I CA -0.578 60.760 61.300 0.063 0.000 1.293 151 I CB 0.678 38.722 38.000 0.074 0.000 1.403 151 I HN 0.456 nan 8.210 nan 0.000 0.484 152 Y N 8.126 128.376 120.300 -0.083 0.000 2.595 152 Y HA 0.384 4.934 4.550 -0.000 0.000 0.336 152 Y C -0.332 175.517 175.900 -0.086 0.000 0.996 152 Y CA -1.523 56.529 58.100 -0.081 0.000 1.260 152 Y CB 0.453 38.842 38.460 -0.118 0.000 1.108 152 Y HN 0.374 nan 8.280 nan 0.000 0.509 153 L N 7.576 128.754 121.223 -0.075 0.000 2.505 153 L HA 0.205 4.545 4.340 -0.000 0.000 0.279 153 L C 0.804 177.437 176.870 -0.395 0.000 1.211 153 L CA 0.235 54.931 54.840 -0.240 0.000 1.059 153 L CB -0.284 41.676 42.059 -0.164 0.000 1.340 153 L HN 0.509 nan 8.230 nan 0.000 0.447 154 R N 2.509 122.587 120.500 -0.702 0.000 2.389 154 R HA 0.332 4.672 4.340 -0.000 0.000 0.295 154 R C 0.084 176.231 176.300 -0.255 0.000 1.075 154 R CA 0.093 55.761 56.100 -0.720 0.000 1.005 154 R CB 0.887 30.726 30.300 -0.768 0.000 0.987 154 R HN 0.680 nan 8.270 nan 0.000 0.452 155 T N -0.437 114.059 114.554 -0.098 0.000 2.778 155 T HA 0.429 4.778 4.350 -0.000 0.000 0.293 155 T C -0.600 174.068 174.700 -0.054 0.000 1.144 155 T CA -0.915 61.156 62.100 -0.049 0.000 1.010 155 T CB 1.447 70.298 68.868 -0.027 0.000 1.325 155 T HN 0.518 nan 8.240 nan 0.000 0.515 156 S N -0.007 115.632 115.700 -0.102 0.000 2.509 156 S HA 0.560 5.029 4.470 -0.000 0.000 0.297 156 S C -2.121 172.375 174.600 -0.172 0.000 1.118 156 S CA -1.436 56.633 58.200 -0.220 0.000 1.074 156 S CB 1.245 64.367 63.200 -0.130 0.000 1.038 156 S HN 0.497 nan 8.310 nan 0.000 0.498 157 P HA -0.191 nan 4.420 nan 0.000 0.217 157 P C 1.066 178.377 177.300 0.017 0.000 1.158 157 P CA 1.572 64.624 63.100 -0.080 0.000 0.887 157 P CB 0.002 31.648 31.700 -0.089 0.000 0.792 158 E N -0.829 119.364 120.200 -0.011 0.000 2.070 158 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 158 E C 1.958 178.608 176.600 0.083 0.000 1.004 158 E CA 1.401 57.823 56.400 0.035 0.000 0.805 158 E CB -0.912 28.787 29.700 -0.002 0.000 0.744 158 E HN 0.060 nan 8.360 nan 0.000 0.451 159 V N 1.034 120.971 119.914 0.038 0.000 2.427 159 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 159 V C 2.233 178.363 176.094 0.060 0.000 1.051 159 V CA 1.657 63.982 62.300 0.042 0.000 1.048 159 V CB -0.795 31.035 31.823 0.013 0.000 0.666 159 V HN 0.352 nan 8.190 nan 0.000 0.456 160 A N -0.674 122.185 122.820 0.064 0.000 1.877 160 A HA -0.265 4.054 4.320 -0.000 0.000 0.216 160 A C 2.177 179.823 177.584 0.103 0.000 1.186 160 A CA 1.982 54.066 52.037 0.079 0.000 0.620 160 A CB -0.831 18.221 19.000 0.086 0.000 0.822 160 A HN 0.595 nan 8.150 nan 0.000 0.443 161 Y N 0.576 120.893 120.300 0.028 0.000 2.207 161 Y HA -0.237 4.312 4.550 -0.000 0.000 0.287 161 Y C 2.372 178.286 175.900 0.024 0.000 1.156 161 Y CA 2.301 60.420 58.100 0.032 0.000 1.182 161 Y CB -0.187 38.288 38.460 0.025 0.000 0.979 161 Y HN 0.433 nan 8.280 nan 0.000 0.521 162 E N 0.278 120.543 120.200 0.109 0.000 2.017 162 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 162 E C 2.359 178.937 176.600 -0.036 0.000 0.997 162 E CA 1.742 58.165 56.400 0.040 0.000 0.804 162 E CB -0.266 29.474 29.700 0.066 0.000 0.757 162 E HN 0.347 nan 8.360 nan 0.000 0.448 163 R N -0.061 120.433 120.500 -0.010 0.000 2.113 163 R HA -0.171 4.169 4.340 -0.000 0.000 0.244 163 R C 2.582 178.853 176.300 -0.049 0.000 1.142 163 R CA 1.839 57.932 56.100 -0.012 0.000 0.953 163 R CB -0.725 29.586 30.300 0.018 0.000 0.860 163 R HN 0.325 nan 8.270 nan 0.000 0.438 164 I N 0.416 120.933 120.570 -0.088 0.000 2.264 164 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 164 I C 2.519 178.526 176.117 -0.184 0.000 1.111 164 I CA 1.214 62.437 61.300 -0.129 0.000 1.382 164 I CB -0.282 37.614 38.000 -0.173 0.000 1.060 164 I HN 0.108 nan 8.210 nan 0.000 0.418 165 R N 0.335 120.679 120.500 -0.261 0.000 2.115 165 R HA -0.122 4.218 4.340 -0.000 0.000 0.226 165 R C 2.154 178.391 176.300 -0.106 0.000 1.100 165 R CA 0.920 56.886 56.100 -0.223 0.000 0.980 165 R CB -0.621 29.532 30.300 -0.245 0.000 0.875 165 R HN 0.481 nan 8.270 nan 0.000 0.445 166 Q N 1.578 121.334 119.800 -0.073 0.000 2.046 166 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 166 Q C 0.127 176.106 176.000 -0.034 0.000 0.975 166 Q CA 1.095 56.875 55.803 -0.038 0.000 0.836 166 Q CB 0.166 28.892 28.738 -0.019 0.000 0.896 166 Q HN 0.331 nan 8.270 nan 0.000 0.428 167 R N 0.376 120.855 120.500 -0.036 0.000 2.235 167 R HA 0.520 4.860 4.340 -0.000 0.000 0.338 167 R C -0.461 175.817 176.300 -0.037 0.000 1.087 167 R CA 0.121 56.206 56.100 -0.026 0.000 0.948 167 R CB 0.486 30.779 30.300 -0.011 0.000 1.099 167 R HN -0.034 nan 8.270 nan 0.000 0.483 168 A N 4.692 127.491 122.820 -0.034 0.000 2.898 168 A HA 0.006 4.326 4.320 -0.000 0.000 0.288 168 A C 0.144 177.708 177.584 -0.032 0.000 1.771 168 A CA -0.194 51.820 52.037 -0.039 0.000 1.383 168 A CB -0.421 18.561 19.000 -0.031 0.000 1.028 168 A HN 0.776 nan 8.150 nan 0.000 0.595 169 R N 1.982 122.459 120.500 -0.038 0.000 2.220 169 R HA 0.204 4.544 4.340 -0.000 0.000 0.340 169 R C 1.580 177.860 176.300 -0.035 0.000 1.076 169 R CA 0.466 56.553 56.100 -0.022 0.000 0.920 169 R CB 0.505 30.800 30.300 -0.007 0.000 1.062 169 R HN 0.744 nan 8.270 nan 0.000 0.469 170 S N 3.090 118.778 115.700 -0.019 0.000 2.393 170 S HA -0.285 4.184 4.470 -0.000 0.000 0.234 170 S C 1.103 175.683 174.600 -0.034 0.000 1.064 170 S CA 2.262 60.448 58.200 -0.023 0.000 1.088 170 S CB 0.091 63.287 63.200 -0.008 0.000 0.939 170 S HN 0.723 nan 8.310 nan 0.000 0.448 171 E N 0.671 120.865 120.200 -0.010 0.000 2.076 171 E HA 0.041 4.391 4.350 -0.000 0.000 0.190 171 E C 1.741 178.194 176.600 -0.245 0.000 0.979 171 E CA 1.025 57.427 56.400 0.004 0.000 0.807 171 E CB -0.143 29.669 29.700 0.187 0.000 0.761 171 E HN 0.666 nan 8.360 nan 0.000 0.454 172 E N 0.658 120.704 120.200 -0.257 0.000 2.416 172 E HA -0.008 4.342 4.350 -0.000 0.000 0.189 172 E C 0.602 177.025 176.600 -0.295 0.000 1.091 172 E CA 0.292 56.438 56.400 -0.423 0.000 0.889 172 E CB -0.006 29.578 29.700 -0.192 0.000 1.015 172 E HN 0.161 nan 8.360 nan 0.000 0.479 173 S N -1.080 114.486 115.700 -0.223 0.000 2.660 173 S HA -0.019 4.451 4.470 -0.000 0.000 0.223 173 S C 1.133 175.655 174.600 -0.129 0.000 0.963 173 S CA -0.219 57.894 58.200 -0.145 0.000 0.932 173 S CB -0.093 63.050 63.200 -0.094 0.000 0.775 173 S HN 0.310 nan 8.310 nan 0.000 0.531 174 C N 0.735 119.924 119.300 -0.185 0.000 3.935 174 C HA 0.334 4.794 4.460 -0.000 0.000 0.301 174 C C 0.506 175.423 174.990 -0.121 0.000 1.874 174 C CA -0.513 58.434 59.018 -0.118 0.000 1.723 174 C CB -0.607 27.072 27.740 -0.102 0.000 3.192 174 C HN 0.600 nan 8.230 nan 0.000 0.577 175 V N 1.528 121.338 119.914 -0.174 0.000 2.421 175 V HA 0.370 4.490 4.120 -0.000 0.000 0.271 175 V C -1.926 174.252 176.094 0.140 0.000 1.031 175 V CA -0.964 61.281 62.300 -0.092 0.000 1.032 175 V CB -0.239 31.553 31.823 -0.053 0.000 1.009 175 V HN 0.231 nan 8.190 nan 0.000 0.477 176 P HA 0.103 nan 4.420 nan 0.000 0.272 176 P C 0.692 178.124 177.300 0.220 0.000 1.230 176 P CA -0.532 62.669 63.100 0.169 0.000 0.788 176 P CB 1.412 33.174 31.700 0.103 0.000 0.949 177 L N 1.848 123.102 121.223 0.052 0.000 2.131 177 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 177 L C 2.094 179.014 176.870 0.083 0.000 1.092 177 L CA 1.936 56.775 54.840 -0.002 0.000 0.759 177 L CB -0.941 40.965 42.059 -0.255 0.000 0.903 177 L HN 0.206 nan 8.230 nan 0.000 0.435 178 K N -0.943 119.510 120.400 0.088 0.000 2.044 178 K HA -0.270 4.050 4.320 -0.000 0.000 0.210 178 K C 2.162 178.866 176.600 0.174 0.000 1.049 178 K CA 2.071 58.423 56.287 0.108 0.000 0.927 178 K CB -1.002 31.561 32.500 0.104 0.000 0.713 178 K HN 0.406 nan 8.250 nan 0.000 0.443 179 Y N 1.955 122.310 120.300 0.092 0.000 2.128 179 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 179 Y C 2.172 178.151 175.900 0.132 0.000 1.154 179 Y CA 1.417 59.590 58.100 0.121 0.000 1.149 179 Y CB -0.436 38.117 38.460 0.155 0.000 0.976 179 Y HN -0.053 nan 8.280 nan 0.000 0.505 180 L N -0.369 120.985 121.223 0.219 0.000 2.083 180 L HA -0.271 4.069 4.340 -0.000 0.000 0.209 180 L C 2.426 179.353 176.870 0.096 0.000 1.083 180 L CA 1.563 56.485 54.840 0.137 0.000 0.752 180 L CB -0.668 41.511 42.059 0.200 0.000 0.899 180 L HN 0.317 nan 8.230 nan 0.000 0.433 181 Q N 0.022 119.879 119.800 0.096 0.000 2.084 181 Q HA -0.224 4.115 4.340 -0.000 0.000 0.202 181 Q C 2.094 178.171 176.000 0.128 0.000 0.978 181 Q CA 1.571 57.442 55.803 0.113 0.000 0.844 181 Q CB -0.099 28.686 28.738 0.079 0.000 0.898 181 Q HN 0.548 nan 8.270 nan 0.000 0.426 182 E N 0.725 120.956 120.200 0.052 0.000 2.077 182 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 182 E C 2.038 178.620 176.600 -0.031 0.000 0.989 182 E CA 0.856 57.260 56.400 0.007 0.000 0.800 182 E CB -0.073 29.612 29.700 -0.025 0.000 0.746 182 E HN 0.272 nan 8.360 nan 0.000 0.452 183 L N 0.255 121.417 121.223 -0.102 0.000 2.046 183 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 183 L C 2.641 179.587 176.870 0.126 0.000 1.077 183 L CA 1.516 56.295 54.840 -0.102 0.000 0.747 183 L CB -0.499 41.424 42.059 -0.227 0.000 0.896 183 L HN 0.264 nan 8.230 nan 0.000 0.432 184 H N 0.220 119.318 119.070 0.046 0.000 2.290 184 H HA -0.184 4.372 4.556 -0.000 0.000 0.298 184 H C 2.167 177.578 175.328 0.137 0.000 1.087 184 H CA 1.873 57.981 56.048 0.100 0.000 1.291 184 H CB 0.135 29.939 29.762 0.071 0.000 1.369 184 H HN 0.153 nan 8.280 nan 0.000 0.492 185 E N 0.563 120.761 120.200 -0.004 0.000 2.085 185 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 185 E C 2.638 179.221 176.600 -0.028 0.000 0.994 185 E CA 1.095 57.469 56.400 -0.044 0.000 0.801 185 E CB -0.429 29.305 29.700 0.056 0.000 0.743 185 E HN 0.541 nan 8.360 nan 0.000 0.453 186 L N -0.078 121.143 121.223 -0.003 0.000 2.046 186 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 186 L C 2.415 179.280 176.870 -0.009 0.000 1.077 186 L CA 1.237 56.065 54.840 -0.019 0.000 0.747 186 L CB -0.435 41.580 42.059 -0.073 0.000 0.896 186 L HN 0.171 nan 8.230 nan 0.000 0.432 187 H N -0.626 118.414 119.070 -0.049 0.000 2.421 187 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 187 H C 2.249 177.418 175.328 -0.265 0.000 1.087 187 H CA 1.128 57.128 56.048 -0.080 0.000 1.330 187 H CB 0.213 29.926 29.762 -0.083 0.000 1.388 187 H HN 0.233 nan 8.280 nan 0.000 0.526 188 E N 0.390 120.510 120.200 -0.133 0.000 2.046 188 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 188 E C 1.657 178.050 176.600 -0.345 0.000 0.982 188 E CA 0.909 57.141 56.400 -0.280 0.000 0.800 188 E CB -0.123 29.414 29.700 -0.272 0.000 0.756 188 E HN 0.565 nan 8.360 nan 0.000 0.449 189 D N -0.041 120.313 120.400 -0.077 0.000 2.149 189 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 189 D C 1.696 178.004 176.300 0.013 0.000 0.990 189 D CA 0.809 54.842 54.000 0.055 0.000 0.839 189 D CB -0.336 40.514 40.800 0.085 0.000 0.948 189 D HN 0.278 nan 8.370 nan 0.000 0.460 190 W N 0.927 122.091 121.300 -0.226 0.000 2.481 190 W HA 0.122 4.782 4.660 -0.000 0.000 0.293 190 W C 1.508 177.872 176.519 -0.260 0.000 1.201 190 W CA 0.565 57.753 57.345 -0.261 0.000 1.328 190 W CB -0.330 28.968 29.460 -0.270 0.000 1.112 190 W HN -0.141 nan 8.180 nan 0.000 0.546 191 L N 0.064 120.931 121.223 -0.594 0.000 2.640 191 L HA 0.201 4.540 4.340 -0.000 0.000 0.230 191 L C 1.536 178.155 176.870 -0.417 0.000 1.123 191 L CA 0.135 54.508 54.840 -0.778 0.000 0.900 191 L CB 0.173 41.606 42.059 -1.044 0.000 1.146 191 L HN 0.030 nan 8.230 nan 0.000 0.484 192 I N -2.198 118.165 120.570 -0.344 0.000 4.079 192 I HA 0.015 4.185 4.170 -0.000 0.000 0.276 192 I C 0.776 176.785 176.117 -0.180 0.000 1.146 192 I CA -0.129 61.013 61.300 -0.263 0.000 1.324 192 I CB 0.745 38.573 38.000 -0.286 0.000 1.638 192 I HN 0.143 nan 8.210 nan 0.000 0.436 193 H N 2.657 121.698 119.070 -0.049 0.000 2.930 193 H HA 0.378 4.934 4.556 -0.000 0.000 0.307 193 H C -0.409 174.894 175.328 -0.042 0.000 1.247 193 H CA 0.375 56.402 56.048 -0.035 0.000 1.181 193 H CB -0.445 29.302 29.762 -0.025 0.000 1.390 193 H HN 0.340 nan 8.280 nan 0.000 0.549 194 Q N 0.908 120.718 119.800 0.015 0.000 2.403 194 Q HA 0.264 4.604 4.340 -0.000 0.000 0.267 194 Q C -0.975 175.000 176.000 -0.042 0.000 0.991 194 Q CA -0.983 54.813 55.803 -0.012 0.000 0.906 194 Q CB 1.958 30.680 28.738 -0.026 0.000 1.422 194 Q HN 0.261 nan 8.270 nan 0.000 0.400 195 R N 2.284 122.766 120.500 -0.030 0.000 2.537 195 R HA 0.225 4.564 4.340 -0.000 0.000 0.280 195 R C -0.075 176.194 176.300 -0.052 0.000 1.058 195 R CA -0.195 55.883 56.100 -0.036 0.000 1.057 195 R CB 0.209 30.496 30.300 -0.023 0.000 0.973 195 R HN 0.388 nan 8.270 nan 0.000 0.438 196 R N 3.264 123.726 120.500 -0.063 0.000 2.598 196 R HA 0.522 4.862 4.340 -0.000 0.000 0.279 196 R C -2.275 173.994 176.300 -0.051 0.000 0.984 196 R CA -1.996 54.059 56.100 -0.075 0.000 0.999 196 R CB -0.297 29.936 30.300 -0.112 0.000 1.114 196 R HN 0.498 nan 8.270 nan 0.000 0.493 197 P HA 0.031 nan 4.420 nan 0.000 0.272 197 P C 0.118 177.402 177.300 -0.027 0.000 1.223 197 P CA -0.415 62.667 63.100 -0.031 0.000 0.784 197 P CB 0.875 32.558 31.700 -0.029 0.000 0.923 198 Q N 1.483 121.276 119.800 -0.013 0.000 2.291 198 Q HA -0.108 4.232 4.340 -0.000 0.000 0.205 198 Q C 1.557 177.556 176.000 -0.002 0.000 0.970 198 Q CA 1.866 57.666 55.803 -0.005 0.000 0.876 198 Q CB -0.195 28.545 28.738 0.003 0.000 0.935 198 Q HN 0.617 nan 8.270 nan 0.000 0.455 199 S N -1.507 114.190 115.700 -0.005 0.000 2.481 199 S HA -0.017 4.452 4.470 -0.000 0.000 0.231 199 S C 0.968 175.549 174.600 -0.031 0.000 0.996 199 S CA 0.180 58.377 58.200 -0.004 0.000 0.942 199 S CB -0.222 62.985 63.200 0.013 0.000 0.768 199 S HN 0.374 nan 8.310 nan 0.000 0.520 200 C N 1.432 120.705 119.300 -0.046 0.000 2.701 200 C HA 0.608 5.068 4.460 -0.000 0.000 0.336 200 C C -0.920 174.033 174.990 -0.062 0.000 1.123 200 C CA -0.987 57.988 59.018 -0.072 0.000 1.326 200 C CB 1.077 28.745 27.740 -0.120 0.000 1.833 200 C HN 0.474 nan 8.230 nan 0.000 0.473 201 K N 3.474 123.852 120.400 -0.036 0.000 2.098 201 K HA 0.770 5.090 4.320 -0.000 0.000 0.258 201 K C -1.047 175.526 176.600 -0.046 0.000 0.973 201 K CA -0.585 55.688 56.287 -0.024 0.000 0.898 201 K CB 1.910 34.425 32.500 0.025 0.000 1.057 201 K HN 0.511 nan 8.250 nan 0.000 0.447 202 V N 3.236 123.116 119.914 -0.057 0.000 2.444 202 V HA 0.257 4.377 4.120 -0.000 0.000 0.294 202 V C -1.069 175.012 176.094 -0.021 0.000 1.022 202 V CA -0.946 61.311 62.300 -0.071 0.000 0.850 202 V CB 1.423 33.155 31.823 -0.151 0.000 0.992 202 V HN 0.499 nan 8.190 nan 0.000 0.426 203 L N 7.158 128.387 121.223 0.010 0.000 2.276 203 L HA 0.638 4.978 4.340 -0.000 0.000 0.286 203 L C -0.362 176.520 176.870 0.020 0.000 1.024 203 L CA 0.045 54.898 54.840 0.023 0.000 0.826 203 L CB 1.513 43.599 42.059 0.045 0.000 1.211 203 L HN 0.449 nan 8.230 nan 0.000 0.422 204 V N 6.616 126.530 119.914 0.001 0.000 2.432 204 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 204 V C 0.176 176.215 176.094 -0.091 0.000 1.043 204 V CA -0.429 61.839 62.300 -0.053 0.000 0.925 204 V CB 1.160 32.956 31.823 -0.046 0.000 0.985 204 V HN 0.603 nan 8.190 nan 0.000 0.466 205 L N 3.269 124.398 121.223 -0.155 0.000 2.385 205 L HA 0.513 4.852 4.340 -0.000 0.000 0.273 205 L C -0.586 176.194 176.870 -0.149 0.000 0.990 205 L CA -0.716 54.051 54.840 -0.122 0.000 0.821 205 L CB 2.227 44.219 42.059 -0.113 0.000 1.279 205 L HN 0.534 nan 8.230 nan 0.000 0.412 206 D N 1.590 121.932 120.400 -0.097 0.000 2.339 206 D HA 0.339 4.979 4.640 -0.000 0.000 0.256 206 D C 0.592 176.848 176.300 -0.074 0.000 1.214 206 D CA 0.210 54.154 54.000 -0.092 0.000 0.877 206 D CB 1.834 42.599 40.800 -0.058 0.000 1.111 206 D HN 0.600 nan 8.370 nan 0.000 0.478 207 A N 4.308 127.073 122.820 -0.091 0.000 1.823 207 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 207 A C 0.822 178.391 177.584 -0.024 0.000 1.225 207 A CA 0.624 52.628 52.037 -0.056 0.000 0.604 207 A CB -0.701 18.260 19.000 -0.065 0.000 0.878 207 A HN 0.667 nan 8.150 nan 0.000 0.450 208 D N 0.000 120.384 120.400 -0.027 0.000 6.856 208 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 208 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 208 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683