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 2cla_1_A DATA FIRST_RESID 6 DATA SEQUENCE MNYTKFDVKN WVRREHFEFY RHRLPCGFSL TSKIDITTLK KSLDDSAYKF DATA SEQUENCE YPVMIYLIAQ AVNQFDELRM AIKXDDELIV WDSVDPQFTV FHQETETFSA DATA SEQUENCE LSCPYSSDID QFMVNYLSVM ERYKSDTKLF PQGVTPENHL NISALPWVNF DATA SEQUENCE DSFNLNVANF TDYFAPIITM AKYQQEGDRL LLPLSVQVHH AVCNGFHVAR DATA SEQUENCE FINRLQELCN SKLK 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.177 176.300 -0.205 0.000 1.140 6 M CA 0.000 55.136 55.300 -0.273 0.000 0.988 6 M CB 0.000 32.276 32.600 -0.539 0.000 1.302 7 N N 1.584 120.266 118.700 -0.030 0.000 2.413 7 N HA 0.146 4.884 4.740 -0.003 0.000 0.207 7 N C -0.661 175.049 175.510 0.333 0.000 1.206 7 N CA -0.019 53.126 53.050 0.157 0.000 0.832 7 N CB 0.206 38.828 38.487 0.224 0.000 1.037 7 N HN 0.578 nan 8.380 nan 0.000 0.467 8 Y N -2.747 117.628 120.300 0.124 0.000 2.655 8 Y HA 0.607 5.156 4.550 -0.001 0.000 0.336 8 Y C -0.898 174.979 175.900 -0.038 0.000 1.154 8 Y CA -1.498 56.608 58.100 0.011 0.000 1.055 8 Y CB 0.766 39.106 38.460 -0.201 0.000 1.295 8 Y HN -0.023 nan 8.280 nan 0.000 0.465 9 T N -0.960 113.669 114.554 0.126 0.000 2.807 9 T HA 0.492 4.840 4.350 -0.003 0.000 0.279 9 T C -1.007 173.753 174.700 0.101 0.000 0.993 9 T CA -1.142 60.989 62.100 0.052 0.000 0.970 9 T CB 1.363 70.236 68.868 0.009 0.000 0.950 9 T HN 0.595 nan 8.240 nan 0.000 0.441 10 K N 2.509 122.956 120.400 0.078 0.000 2.383 10 K HA 0.282 4.600 4.320 -0.003 0.000 0.286 10 K C -0.442 176.157 176.600 -0.003 0.000 1.051 10 K CA -0.712 55.606 56.287 0.051 0.000 0.974 10 K CB -0.271 32.251 32.500 0.036 0.000 0.968 10 K HN 0.637 nan 8.250 nan 0.000 0.475 11 F N 2.075 121.892 119.950 -0.220 0.000 2.438 11 F HA 0.240 4.766 4.527 -0.002 0.000 0.356 11 F C 1.078 176.712 175.800 -0.275 0.000 1.099 11 F CA -0.389 57.416 58.000 -0.326 0.000 1.185 11 F CB 0.211 38.898 39.000 -0.521 0.000 1.115 11 F HN 0.810 nan 8.300 nan 0.000 0.526 12 D N 5.163 125.179 120.400 -0.640 0.000 2.429 12 D HA 0.245 4.884 4.640 -0.003 0.000 0.253 12 D C 0.771 176.878 176.300 -0.322 0.000 1.294 12 D CA 0.258 54.017 54.000 -0.401 0.000 1.063 12 D CB 0.614 nan 40.800 nan 0.000 1.096 12 D HN 0.593 nan 8.370 nan 0.000 0.516 13 V N 0.652 120.515 119.914 -0.085 0.000 3.354 13 V HA 0.136 4.254 4.120 -0.003 0.000 0.258 13 V C 2.796 179.010 176.094 0.200 0.000 1.159 13 V CA 2.049 64.445 62.300 0.160 0.000 1.125 13 V CB -0.042 31.854 31.823 0.122 0.000 0.774 13 V HN 0.729 nan 8.190 nan 0.000 0.464 14 K N 0.257 120.711 120.400 0.091 0.000 2.057 14 K HA -0.146 4.173 4.320 -0.003 0.000 0.207 14 K C 1.696 178.348 176.600 0.088 0.000 1.049 14 K CA 2.136 58.471 56.287 0.080 0.000 0.931 14 K CB -1.854 nan 32.500 nan 0.000 0.714 14 K HN 0.800 nan 8.250 nan 0.000 0.440 15 N N -1.018 117.726 118.700 0.073 0.000 2.280 15 N HA 0.186 4.924 4.740 -0.003 0.000 0.192 15 N C 0.394 175.997 175.510 0.155 0.000 1.109 15 N CA 0.125 53.217 53.050 0.070 0.000 0.855 15 N CB -0.151 38.331 38.487 -0.008 0.000 0.974 15 N HN 0.637 nan 8.380 nan 0.000 0.482 16 W N 1.725 123.007 121.300 -0.030 0.000 2.216 16 W HA 0.306 4.963 4.660 -0.005 0.000 0.326 16 W C 1.370 177.922 176.519 0.055 0.000 1.319 16 W CA -0.438 56.914 57.345 0.012 0.000 1.213 16 W CB 0.713 30.225 29.460 0.088 0.000 1.171 16 W HN 0.133 nan 8.180 nan 0.000 0.557 17 V N 4.199 124.191 119.914 0.130 0.000 2.626 17 V HA -0.126 3.992 4.120 -0.003 0.000 0.252 17 V C 1.562 177.491 176.094 -0.275 0.000 1.067 17 V CA 1.578 63.850 62.300 -0.046 0.000 1.081 17 V CB -0.615 31.214 31.823 0.011 0.000 0.686 17 V HN 0.646 nan 8.190 nan 0.000 0.468 18 R N 0.159 120.167 120.500 -0.820 0.000 2.480 18 R HA 0.338 4.677 4.340 -0.003 0.000 0.277 18 R C 2.310 178.152 176.300 -0.762 0.000 1.008 18 R CA 0.464 56.036 56.100 -0.880 0.000 1.090 18 R CB -0.297 29.285 30.300 -1.198 0.000 1.234 18 R HN 0.632 nan 8.270 nan 0.000 0.549 19 R N 1.821 122.072 120.500 -0.414 0.000 2.083 19 R HA -0.209 4.129 4.340 -0.003 0.000 0.237 19 R C 1.833 178.177 176.300 0.074 0.000 1.137 19 R CA 1.989 58.067 56.100 -0.037 0.000 0.951 19 R CB -1.053 29.308 30.300 0.100 0.000 0.851 19 R HN 0.487 nan 8.270 nan 0.000 0.434 20 E N -0.743 119.477 120.200 0.034 0.000 2.077 20 E HA -0.221 4.127 4.350 -0.003 0.000 0.193 20 E C 2.061 178.633 176.600 -0.046 0.000 0.989 20 E CA 1.446 57.836 56.400 -0.017 0.000 0.800 20 E CB -0.154 29.475 29.700 -0.118 0.000 0.746 20 E HN 0.828 nan 8.360 nan 0.000 0.452 21 H N -0.543 118.520 119.070 -0.012 0.000 2.319 21 H HA -0.118 4.436 4.556 -0.003 0.000 0.299 21 H C 1.728 177.193 175.328 0.228 0.000 1.092 21 H CA 1.910 58.015 56.048 0.095 0.000 1.302 21 H CB -0.510 29.312 29.762 0.100 0.000 1.373 21 H HN 0.252 nan 8.280 nan 0.000 0.497 22 F N 1.542 121.533 119.950 0.069 0.000 2.069 22 F HA -0.249 4.280 4.527 0.004 0.000 0.298 22 F C 2.517 178.361 175.800 0.074 0.000 1.113 22 F CA 1.888 59.925 58.000 0.062 0.000 1.214 22 F CB 0.040 39.044 39.000 0.008 0.000 0.978 22 F HN 0.128 nan 8.300 nan 0.000 0.474 23 E N -0.023 120.189 120.200 0.020 0.000 2.150 23 E HA -0.239 4.109 4.350 -0.003 0.000 0.193 23 E C 1.987 178.522 176.600 -0.108 0.000 0.985 23 E CA 1.477 57.795 56.400 -0.136 0.000 0.814 23 E CB -0.827 28.899 29.700 0.044 0.000 0.752 23 E HN 0.504 nan 8.360 nan 0.000 0.466 24 F N -0.122 119.704 119.950 -0.207 0.000 2.075 24 F HA -0.187 4.344 4.527 0.007 0.000 0.297 24 F C 1.417 177.039 175.800 -0.297 0.000 1.113 24 F CA 1.614 59.415 58.000 -0.332 0.000 1.218 24 F CB -0.378 38.285 39.000 -0.562 0.000 0.984 24 F HN 0.063 nan 8.300 nan 0.000 0.472 25 Y N -0.174 120.235 120.300 0.181 0.000 2.583 25 Y HA 0.073 4.619 4.550 -0.007 0.000 0.293 25 Y C 2.445 178.417 175.900 0.120 0.000 1.157 25 Y CA 0.639 58.839 58.100 0.166 0.000 1.315 25 Y CB -0.634 38.066 38.460 0.399 0.000 1.021 25 Y HN 0.085 nan 8.280 nan 0.000 0.536 26 R N -1.338 119.164 120.500 0.004 0.000 2.128 26 R HA 0.034 4.372 4.340 -0.003 0.000 0.211 26 R C 0.895 177.156 176.300 -0.065 0.000 1.067 26 R CA 1.182 57.194 56.100 -0.147 0.000 1.010 26 R CB 0.120 29.982 30.300 -0.731 0.000 0.922 26 R HN 0.445 nan 8.270 nan 0.000 0.457 27 H N -2.395 116.604 119.070 -0.118 0.000 2.824 27 H HA 0.201 4.754 4.556 -0.005 0.000 0.238 27 H C 2.207 177.426 175.328 -0.183 0.000 0.931 27 H CA 0.401 56.382 56.048 -0.111 0.000 1.090 27 H CB 0.554 30.262 29.762 -0.090 0.000 1.433 27 H HN 0.081 nan 8.280 nan 0.000 0.437 28 R N 1.268 121.643 120.500 -0.207 0.000 2.061 28 R HA 0.116 4.454 4.340 -0.003 0.000 0.230 28 R C 0.900 176.912 176.300 -0.480 0.000 1.140 28 R CA 1.461 57.303 56.100 -0.431 0.000 0.940 28 R CB -0.921 nan 30.300 nan 0.000 0.839 28 R HN 0.182 nan 8.270 nan 0.000 0.429 29 L N 0.865 121.713 121.223 -0.625 0.000 2.480 29 L HA 0.437 4.776 4.340 -0.003 0.000 0.253 29 L C -2.833 174.000 176.870 -0.063 0.000 1.324 29 L CA -2.136 52.510 54.840 -0.324 0.000 0.916 29 L CB 2.216 44.014 42.059 -0.434 0.000 1.160 29 L HN 0.026 nan 8.230 nan 0.000 0.503 30 P HA 0.073 nan 4.420 nan 0.000 0.261 30 P C -0.758 176.584 177.300 0.070 0.000 1.183 30 P CA 0.134 63.296 63.100 0.104 0.000 0.761 30 P CB 0.440 32.199 31.700 0.098 0.000 0.785 31 C N 3.517 122.850 119.300 0.055 0.000 3.239 31 C HA 0.878 5.337 4.460 -0.003 0.000 0.329 31 C C -0.238 174.694 174.990 -0.097 0.000 1.252 31 C CA 0.072 59.102 59.018 0.019 0.000 1.323 31 C CB 1.298 29.122 27.740 0.139 0.000 1.663 31 C HN 0.706 nan 8.230 nan 0.000 0.487 32 G N 1.804 110.586 108.800 -0.030 0.000 2.708 32 G HA2 0.930 4.888 3.960 -0.003 0.000 0.289 32 G HA3 0.930 4.888 3.960 -0.003 0.000 0.289 32 G C -1.407 173.615 174.900 0.203 0.000 1.416 32 G CA -0.306 44.806 45.100 0.021 0.000 0.829 32 G HN 1.475 nan 8.290 nan 0.000 0.480 33 F N -1.077 118.897 119.950 0.040 0.000 2.711 33 F HA 0.854 5.377 4.527 -0.005 0.000 0.313 33 F C -0.347 175.484 175.800 0.052 0.000 1.141 33 F CA -1.096 56.926 58.000 0.038 0.000 0.941 33 F CB 1.655 40.686 39.000 0.051 0.000 1.349 33 F HN 0.781 nan 8.300 nan 0.000 0.464 34 S N 1.525 117.343 115.700 0.197 0.000 2.568 34 S HA 0.927 5.395 4.470 -0.003 0.000 0.293 34 S C -1.370 173.386 174.600 0.260 0.000 1.089 34 S CA -0.626 57.633 58.200 0.099 0.000 0.945 34 S CB 1.994 65.236 63.200 0.070 0.000 1.077 34 S HN 1.687 nan 8.310 nan 0.000 0.485 35 L N -1.196 120.157 121.223 0.217 0.000 2.505 35 L HA 0.871 5.209 4.340 -0.003 0.000 0.259 35 L C -1.087 175.896 176.870 0.190 0.000 0.952 35 L CA -0.411 54.563 54.840 0.224 0.000 0.840 35 L CB 1.600 43.831 42.059 0.288 0.000 1.358 35 L HN 0.667 nan 8.230 nan 0.000 0.409 36 T N 1.495 116.155 114.554 0.175 0.000 2.824 36 T HA 0.779 5.127 4.350 -0.003 0.000 0.282 36 T C -0.612 174.190 174.700 0.170 0.000 0.993 36 T CA -0.528 61.693 62.100 0.202 0.000 0.967 36 T CB 1.559 70.565 68.868 0.230 0.000 0.960 36 T HN 0.791 nan 8.240 nan 0.000 0.441 37 S N 1.638 117.438 115.700 0.167 0.000 2.595 37 S HA 0.606 5.075 4.470 -0.003 0.000 0.281 37 S C -1.367 173.300 174.600 0.112 0.000 1.117 37 S CA -0.885 57.389 58.200 0.122 0.000 0.873 37 S CB 1.166 64.426 63.200 0.100 0.000 1.108 37 S HN 0.561 nan 8.310 nan 0.000 0.477 38 K N 2.502 122.950 120.400 0.081 0.000 2.307 38 K HA 0.489 4.807 4.320 -0.003 0.000 0.263 38 K C -0.968 175.656 176.600 0.040 0.000 0.973 38 K CA -0.702 55.625 56.287 0.066 0.000 0.846 38 K CB 1.061 33.597 32.500 0.060 0.000 1.100 38 K HN 0.413 nan 8.250 nan 0.000 0.438 39 I N 2.586 123.178 120.570 0.036 0.000 2.342 39 I HA 0.050 4.218 4.170 -0.003 0.000 0.291 39 I C 0.285 176.407 176.117 0.008 0.000 1.010 39 I CA -0.534 60.772 61.300 0.011 0.000 1.308 39 I CB 0.982 38.987 38.000 0.008 0.000 1.400 39 I HN 0.595 nan 8.210 nan 0.000 0.488 40 D N 7.269 127.666 120.400 -0.005 0.000 2.339 40 D HA 0.135 4.773 4.640 -0.003 0.000 0.256 40 D C 0.650 176.937 176.300 -0.021 0.000 1.214 40 D CA -0.108 53.885 54.000 -0.012 0.000 0.877 40 D CB 0.678 41.470 40.800 -0.014 0.000 1.111 40 D HN 0.505 nan 8.370 nan 0.000 0.478 41 I N 0.736 121.285 120.570 -0.034 0.000 3.816 41 I HA 0.166 4.334 4.170 -0.003 0.000 0.334 41 I C 1.133 177.206 176.117 -0.073 0.000 1.551 41 I CA -0.617 60.659 61.300 -0.041 0.000 1.153 41 I CB 0.335 38.328 38.000 -0.012 0.000 1.197 41 I HN 0.018 nan 8.210 nan 0.000 0.439 42 T N 0.712 115.229 114.554 -0.062 0.000 2.652 42 T HA -0.174 4.174 4.350 -0.003 0.000 0.267 42 T C 1.842 176.515 174.700 -0.046 0.000 1.039 42 T CA 2.571 64.634 62.100 -0.061 0.000 1.153 42 T CB -0.483 68.361 68.868 -0.041 0.000 0.863 42 T HN 0.492 nan 8.240 nan 0.000 0.428 43 T N 2.470 117.006 114.554 -0.030 0.000 2.720 43 T HA -0.056 4.292 4.350 -0.003 0.000 0.268 43 T C 1.942 176.634 174.700 -0.013 0.000 1.037 43 T CA 1.054 63.143 62.100 -0.019 0.000 1.144 43 T CB -0.584 68.275 68.868 -0.014 0.000 0.864 43 T HN 0.152 nan 8.240 nan 0.000 0.444 44 L N 1.436 122.651 121.223 -0.013 0.000 2.079 44 L HA -0.087 4.251 4.340 -0.003 0.000 0.210 44 L C 2.272 179.152 176.870 0.017 0.000 1.081 44 L CA 1.858 56.702 54.840 0.006 0.000 0.752 44 L CB -0.457 41.610 42.059 0.013 0.000 0.896 44 L HN 0.058 nan 8.230 nan 0.000 0.433 45 K N -0.202 120.186 120.400 -0.020 0.000 2.147 45 K HA -0.180 4.139 4.320 -0.003 0.000 0.205 45 K C 2.367 178.960 176.600 -0.011 0.000 1.049 45 K CA 1.754 58.017 56.287 -0.039 0.000 0.936 45 K CB -0.247 32.176 32.500 -0.128 0.000 0.722 45 K HN 0.252 nan 8.250 nan 0.000 0.446 46 K N -0.343 120.050 120.400 -0.011 0.000 2.031 46 K HA 0.014 4.332 4.320 -0.003 0.000 0.205 46 K C 2.122 178.730 176.600 0.013 0.000 1.049 46 K CA 1.765 58.050 56.287 -0.003 0.000 0.939 46 K CB -0.914 31.581 32.500 -0.008 0.000 0.717 46 K HN 0.409 nan 8.250 nan 0.000 0.438 47 S N 1.244 116.957 115.700 0.022 0.000 2.370 47 S HA -0.032 4.436 4.470 -0.003 0.000 0.226 47 S C 1.935 176.577 174.600 0.070 0.000 1.033 47 S CA 1.832 60.058 58.200 0.042 0.000 1.011 47 S CB -0.485 62.743 63.200 0.046 0.000 0.852 47 S HN 0.406 nan 8.310 nan 0.000 0.457 48 L N 1.296 122.564 121.223 0.075 0.000 2.005 48 L HA -0.149 4.189 4.340 -0.003 0.000 0.207 48 L C 2.275 179.180 176.870 0.059 0.000 1.072 48 L CA 1.300 56.203 54.840 0.105 0.000 0.744 48 L CB -0.794 41.345 42.059 0.133 0.000 0.895 48 L HN 0.170 nan 8.230 nan 0.000 0.433 49 D N 0.341 120.762 120.400 0.036 0.000 2.170 49 D HA -0.196 4.442 4.640 -0.003 0.000 0.193 49 D C 1.165 177.466 176.300 0.002 0.000 1.004 49 D CA 1.638 55.647 54.000 0.015 0.000 0.860 49 D CB -0.306 40.498 40.800 0.006 0.000 0.931 49 D HN 0.301 nan 8.370 nan 0.000 0.448 50 D N -1.027 119.375 120.400 0.003 0.000 2.538 50 D HA 0.256 4.894 4.640 -0.003 0.000 0.234 50 D C 0.734 177.014 176.300 -0.034 0.000 1.191 50 D CA 0.262 54.254 54.000 -0.012 0.000 0.828 50 D CB 0.016 40.813 40.800 -0.004 0.000 0.981 50 D HN 0.285 nan 8.370 nan 0.000 0.490 51 S N -1.013 114.658 115.700 -0.048 0.000 2.790 51 S HA 0.678 5.146 4.470 -0.003 0.000 0.292 51 S C 0.025 174.519 174.600 -0.176 0.000 1.197 51 S CA -0.055 58.057 58.200 -0.147 0.000 0.851 51 S CB 1.503 64.639 63.200 -0.105 0.000 1.217 51 S HN 0.179 nan 8.310 nan 0.000 0.526 52 A N -0.319 122.294 122.820 -0.345 0.000 2.538 52 A HA 0.471 4.789 4.320 -0.003 0.000 0.269 52 A C -0.374 177.105 177.584 -0.175 0.000 1.231 52 A CA -0.490 51.415 52.037 -0.220 0.000 0.948 52 A CB -0.479 18.395 19.000 -0.210 0.000 1.110 52 A HN 0.653 nan 8.150 nan 0.000 0.529 53 Y N 0.744 121.034 120.300 -0.016 0.000 2.397 53 Y HA 0.415 4.963 4.550 -0.003 0.000 0.335 53 Y C 1.101 177.003 175.900 0.004 0.000 1.213 53 Y CA 0.355 58.438 58.100 -0.029 0.000 1.391 53 Y CB 0.664 39.088 38.460 -0.059 0.000 1.293 53 Y HN 0.257 nan 8.280 nan 0.000 0.557 54 K N 2.329 122.838 120.400 0.181 0.000 2.095 54 K HA 0.266 4.585 4.320 -0.003 0.000 0.252 54 K C 0.159 176.842 176.600 0.138 0.000 0.977 54 K CA -0.604 55.776 56.287 0.155 0.000 0.900 54 K CB 0.420 33.006 32.500 0.144 0.000 1.060 54 K HN 0.717 nan 8.250 nan 0.000 0.449 55 F N 0.697 120.690 119.950 0.072 0.000 2.025 55 F HA -0.206 4.319 4.527 -0.003 0.000 0.297 55 F C 2.085 177.944 175.800 0.098 0.000 1.132 55 F CA 2.645 60.693 58.000 0.080 0.000 1.191 55 F CB -0.339 38.736 39.000 0.125 0.000 0.963 55 F HN 0.778 nan 8.300 nan 0.000 0.481 56 Y N 1.998 122.275 120.300 -0.038 0.000 2.053 56 Y HA -0.163 4.385 4.550 -0.004 0.000 0.277 56 Y C -0.620 175.089 175.900 -0.318 0.000 1.159 56 Y CA 1.776 59.784 58.100 -0.154 0.000 1.125 56 Y CB -2.252 36.231 38.460 0.037 0.000 0.969 56 Y HN 0.076 nan 8.280 nan 0.000 0.492 57 P HA -0.195 nan 4.420 nan 0.000 0.215 57 P C 2.075 179.145 177.300 -0.382 0.000 1.157 57 P CA 2.375 65.048 63.100 -0.711 0.000 0.874 57 P CB -0.265 30.903 31.700 -0.886 0.000 0.790 58 V N -0.721 119.006 119.914 -0.312 0.000 2.407 58 V HA -0.229 3.889 4.120 -0.003 0.000 0.248 58 V C 2.651 178.584 176.094 -0.267 0.000 1.055 58 V CA 1.679 63.810 62.300 -0.281 0.000 1.049 58 V CB -1.159 30.512 31.823 -0.253 0.000 0.662 58 V HN 0.026 nan 8.190 nan 0.000 0.455 59 M N -0.601 118.768 119.600 -0.385 0.000 2.086 59 M HA -0.091 4.387 4.480 -0.003 0.000 0.261 59 M C 2.214 178.375 176.300 -0.232 0.000 1.067 59 M CA 1.781 56.883 55.300 -0.330 0.000 1.116 59 M CB -1.035 31.331 32.600 -0.389 0.000 1.348 59 M HN 0.273 nan 8.290 nan 0.000 0.407 60 I N -0.940 119.458 120.570 -0.287 0.000 2.087 60 I HA -0.392 3.776 4.170 -0.003 0.000 0.240 60 I C 2.550 178.494 176.117 -0.288 0.000 1.054 60 I CA 1.952 63.098 61.300 -0.257 0.000 1.311 60 I CB -0.900 36.880 38.000 -0.365 0.000 1.024 60 I HN 0.206 nan 8.210 nan 0.000 0.402 61 Y N 1.829 121.797 120.300 -0.552 0.000 2.128 61 Y HA -0.247 4.302 4.550 -0.003 0.000 0.284 61 Y C 2.354 178.050 175.900 -0.340 0.000 1.154 61 Y CA 1.741 59.408 58.100 -0.721 0.000 1.149 61 Y CB -0.307 37.630 38.460 -0.873 0.000 0.976 61 Y HN 0.008 nan 8.280 nan 0.000 0.505 62 L N -0.424 120.600 121.223 -0.332 0.000 2.056 62 L HA -0.186 4.152 4.340 -0.003 0.000 0.207 62 L C 2.444 179.174 176.870 -0.233 0.000 1.078 62 L CA 1.400 56.065 54.840 -0.290 0.000 0.749 62 L CB -0.593 41.380 42.059 -0.143 0.000 0.901 62 L HN 0.283 nan 8.230 nan 0.000 0.433 63 I N 0.256 120.741 120.570 -0.143 0.000 2.179 63 I HA -0.266 3.903 4.170 -0.003 0.000 0.242 63 I C 2.843 178.917 176.117 -0.073 0.000 1.088 63 I CA 1.278 62.589 61.300 0.018 0.000 1.357 63 I CB -0.471 37.576 38.000 0.079 0.000 1.051 63 I HN 0.173 nan 8.210 nan 0.000 0.409 64 A N -0.047 122.632 122.820 -0.235 0.000 1.933 64 A HA -0.293 4.025 4.320 -0.003 0.000 0.218 64 A C 2.322 179.511 177.584 -0.659 0.000 1.175 64 A CA 1.912 53.706 52.037 -0.405 0.000 0.628 64 A CB -0.741 18.027 19.000 -0.387 0.000 0.814 64 A HN 0.547 nan 8.150 nan 0.000 0.444 65 Q N -0.540 118.894 119.800 -0.609 0.000 2.050 65 Q HA -0.145 4.194 4.340 -0.003 0.000 0.202 65 Q C 2.173 177.960 176.000 -0.356 0.000 0.980 65 Q CA 1.760 57.250 55.803 -0.520 0.000 0.840 65 Q CB -0.327 28.087 28.738 -0.539 0.000 0.898 65 Q HN 0.602 nan 8.270 nan 0.000 0.424 66 A N -0.201 122.496 122.820 -0.205 0.000 1.897 66 A HA -0.072 4.247 4.320 -0.003 0.000 0.215 66 A C 2.196 179.794 177.584 0.024 0.000 1.181 66 A CA 1.174 53.170 52.037 -0.068 0.000 0.620 66 A CB -0.605 18.471 19.000 0.126 0.000 0.821 66 A HN 0.299 nan 8.150 nan 0.000 0.443 67 V N 1.376 121.317 119.914 0.044 0.000 2.392 67 V HA -0.238 3.880 4.120 -0.003 0.000 0.249 67 V C 1.783 177.787 176.094 -0.151 0.000 1.059 67 V CA 1.988 64.254 62.300 -0.055 0.000 1.051 67 V CB -0.858 30.862 31.823 -0.172 0.000 0.658 67 V HN 0.553 nan 8.190 nan 0.000 0.455 68 N N -0.452 118.079 118.700 -0.282 0.000 2.521 68 N HA -0.080 4.659 4.740 -0.003 0.000 0.188 68 N C 1.658 176.998 175.510 -0.283 0.000 1.146 68 N CA 0.447 53.322 53.050 -0.293 0.000 0.893 68 N CB 0.387 38.622 38.487 -0.420 0.000 0.975 68 N HN 0.497 nan 8.380 nan 0.000 0.451 69 Q N -0.796 118.746 119.800 -0.430 0.000 2.378 69 Q HA 0.250 4.588 4.340 -0.003 0.000 0.216 69 Q C -0.068 175.561 176.000 -0.619 0.000 0.892 69 Q CA 0.202 55.641 55.803 -0.606 0.000 0.931 69 Q CB 0.316 28.520 28.738 -0.889 0.000 1.086 69 Q HN 0.350 nan 8.270 nan 0.000 0.528 70 F N 0.478 120.402 119.950 -0.043 0.000 2.467 70 F HA 0.422 4.947 4.527 -0.003 0.000 0.336 70 F C 0.664 176.407 175.800 -0.095 0.000 1.123 70 F CA -1.207 56.759 58.000 -0.057 0.000 0.964 70 F CB 1.635 40.607 39.000 -0.047 0.000 1.136 70 F HN -0.068 nan 8.300 nan 0.000 0.447 71 D N 1.158 121.601 120.400 0.072 0.000 2.117 71 D HA -0.165 4.473 4.640 -0.003 0.000 0.198 71 D C 2.131 178.348 176.300 -0.139 0.000 0.982 71 D CA 1.258 55.233 54.000 -0.043 0.000 0.828 71 D CB -0.056 40.713 40.800 -0.051 0.000 0.967 71 D HN 0.618 nan 8.370 nan 0.000 0.464 72 E N 0.979 121.070 120.200 -0.181 0.000 2.333 72 E HA -0.160 4.189 4.350 -0.003 0.000 0.198 72 E C 1.809 178.285 176.600 -0.207 0.000 1.007 72 E CA 0.593 56.832 56.400 -0.268 0.000 0.845 72 E CB -0.514 28.926 29.700 -0.433 0.000 0.766 72 E HN 0.362 nan 8.360 nan 0.000 0.507 73 L N -0.269 120.871 121.223 -0.139 0.000 2.607 73 L HA 0.222 4.560 4.340 -0.003 0.000 0.228 73 L C 1.981 178.791 176.870 -0.099 0.000 1.123 73 L CA 0.034 54.794 54.840 -0.133 0.000 0.890 73 L CB 0.113 42.100 42.059 -0.120 0.000 1.103 73 L HN -0.071 nan 8.230 nan 0.000 0.468 74 R N -0.391 120.067 120.500 -0.070 0.000 2.613 74 R HA 0.339 4.678 4.340 -0.003 0.000 0.361 74 R C -0.003 176.295 176.300 -0.004 0.000 1.072 74 R CA -0.184 55.939 56.100 0.037 0.000 1.089 74 R CB 0.632 30.964 30.300 0.052 0.000 1.343 74 R HN 0.233 nan 8.270 nan 0.000 0.571 75 M N 0.445 119.970 119.600 -0.124 0.000 2.288 75 M HA 0.457 4.935 4.480 -0.003 0.000 0.334 75 M C -0.019 176.242 176.300 -0.064 0.000 1.150 75 M CA -0.051 55.115 55.300 -0.222 0.000 1.118 75 M CB 1.685 34.090 32.600 -0.325 0.000 1.501 75 M HN 0.095 nan 8.290 nan 0.000 0.462 76 A N 1.893 124.633 122.820 -0.133 0.000 2.540 76 A HA 0.721 5.039 4.320 -0.003 0.000 0.291 76 A C -1.750 175.782 177.584 -0.086 0.000 1.083 76 A CA -0.781 51.230 52.037 -0.044 0.000 0.650 76 A CB 1.259 20.151 19.000 -0.180 0.000 1.292 76 A HN 0.621 nan 8.150 nan 0.000 0.435 77 I N 1.409 121.912 120.570 -0.112 0.000 2.339 77 I HA 0.547 4.715 4.170 -0.003 0.000 0.290 77 I C 0.179 176.207 176.117 -0.149 0.000 0.994 77 I CA -0.017 61.228 61.300 -0.091 0.000 1.191 77 I CB 0.971 38.941 38.000 -0.050 0.000 1.343 77 I HN 0.880 nan 8.210 nan 0.000 0.458 81 D N -2.573 117.829 120.400 0.004 0.000 3.059 81 D HA 0.285 4.924 4.640 -0.003 0.000 0.213 81 D C 0.615 176.942 176.300 0.045 0.000 1.144 81 D CA 2.528 56.551 54.000 0.038 0.000 0.975 81 D CB -2.412 nan 40.800 nan 0.000 1.125 81 D HN 2.038 nan 8.370 nan 0.000 0.412 82 E N -1.155 119.046 120.200 0.002 0.000 2.248 82 E HA 0.785 5.133 4.350 -0.003 0.000 0.272 82 E C 0.038 176.616 176.600 -0.038 0.000 1.008 82 E CA -0.154 56.245 56.400 -0.003 0.000 0.856 82 E CB 1.476 nan 29.700 nan 0.000 1.120 82 E HN 1.326 nan 8.360 nan 0.000 0.397 83 L N 2.629 123.829 121.223 -0.038 0.000 2.278 83 L HA 0.543 4.881 4.340 -0.003 0.000 0.287 83 L C -0.079 176.666 176.870 -0.208 0.000 1.072 83 L CA -0.211 54.558 54.840 -0.118 0.000 0.819 83 L CB 0.071 41.988 42.059 -0.236 0.000 1.176 83 L HN 0.697 nan 8.230 nan 0.000 0.435 84 I N 2.793 123.167 120.570 -0.326 0.000 3.133 84 I HA 0.825 4.993 4.170 -0.003 0.000 0.311 84 I C -1.199 174.625 176.117 -0.487 0.000 1.072 84 I CA -1.011 60.050 61.300 -0.398 0.000 1.015 84 I CB 2.260 39.868 38.000 -0.654 0.000 1.233 84 I HN 0.206 nan 8.210 nan 0.000 0.473 85 V N 2.083 121.770 119.914 -0.377 0.000 2.577 85 V HA 0.314 4.432 4.120 -0.003 0.000 0.303 85 V C -1.173 174.810 176.094 -0.185 0.000 1.042 85 V CA -0.296 61.817 62.300 -0.311 0.000 0.872 85 V CB 1.490 33.219 31.823 -0.156 0.000 0.998 85 V HN 0.733 nan 8.190 nan 0.000 0.423 86 W N 2.771 124.058 121.300 -0.021 0.000 2.287 86 W HA 0.318 4.974 4.660 -0.005 0.000 0.313 86 W C 1.038 177.567 176.519 0.016 0.000 1.267 86 W CA -0.379 56.982 57.345 0.027 0.000 1.201 86 W CB 0.666 30.110 29.460 -0.027 0.000 1.196 86 W HN 0.623 nan 8.180 nan 0.000 0.536 87 D N 0.851 121.446 120.400 0.324 0.000 2.123 87 D HA -0.120 4.518 4.640 -0.003 0.000 0.196 87 D C 0.702 177.080 176.300 0.131 0.000 0.992 87 D CA 1.378 55.480 54.000 0.170 0.000 0.833 87 D CB 0.141 41.024 40.800 0.137 0.000 0.954 87 D HN 0.145 nan 8.370 nan 0.000 0.455 88 S N -1.305 114.487 115.700 0.153 0.000 2.579 88 S HA 0.573 5.041 4.470 -0.003 0.000 0.272 88 S C -1.475 173.113 174.600 -0.021 0.000 1.141 88 S CA -0.845 57.387 58.200 0.053 0.000 0.843 88 S CB 1.452 64.703 63.200 0.085 0.000 1.122 88 S HN -0.037 nan 8.310 nan 0.000 0.468 89 V N 0.659 120.509 119.914 -0.105 0.000 2.914 89 V HA 0.779 4.897 4.120 -0.003 0.000 0.314 89 V C -1.371 174.670 176.094 -0.088 0.000 1.084 89 V CA -0.819 61.381 62.300 -0.168 0.000 0.963 89 V CB 1.987 33.686 31.823 -0.207 0.000 1.025 89 V HN 0.781 nan 8.190 nan 0.000 0.432 90 D N 3.531 123.911 120.400 -0.033 0.000 2.248 90 D HA 0.557 5.195 4.640 -0.003 0.000 0.246 90 D C -2.823 173.551 176.300 0.124 0.000 1.027 90 D CA -1.267 52.799 54.000 0.111 0.000 0.853 90 D CB 2.533 43.409 40.800 0.126 0.000 1.243 90 D HN 0.546 nan 8.370 nan 0.000 0.462 91 P HA 0.146 nan 4.420 nan 0.000 0.284 91 P C -0.948 176.542 177.300 0.317 0.000 1.253 91 P CA -0.463 62.788 63.100 0.252 0.000 0.800 91 P CB 1.250 33.124 31.700 0.291 0.000 0.961 92 Q N 2.984 122.939 119.800 0.258 0.000 2.357 92 Q HA 0.458 4.796 4.340 -0.003 0.000 0.266 92 Q C -1.220 174.901 176.000 0.202 0.000 1.021 92 Q CA -0.727 55.154 55.803 0.130 0.000 0.784 92 Q CB 0.405 29.187 28.738 0.074 0.000 1.243 92 Q HN 0.412 nan 8.270 nan 0.000 0.465 93 F N -0.044 120.003 119.950 0.161 0.000 2.557 93 F HA 0.776 5.302 4.527 -0.003 0.000 0.336 93 F C -0.125 175.826 175.800 0.252 0.000 1.058 93 F CA -1.047 57.074 58.000 0.201 0.000 0.988 93 F CB 0.805 39.883 39.000 0.129 0.000 1.275 93 F HN 0.272 nan 8.300 nan 0.000 0.488 94 T N 0.024 114.896 114.554 0.531 0.000 2.928 94 T HA 0.644 4.992 4.350 -0.003 0.000 0.284 94 T C -0.573 174.491 174.700 0.607 0.000 1.008 94 T CA -0.596 61.765 62.100 0.434 0.000 1.057 94 T CB 1.456 70.544 68.868 0.366 0.000 1.018 94 T HN 1.289 nan 8.240 nan 0.000 0.493 95 V N 0.521 120.691 119.914 0.427 0.000 2.531 95 V HA 0.733 4.852 4.120 -0.003 0.000 0.301 95 V C -0.950 175.188 176.094 0.074 0.000 1.034 95 V CA -1.287 61.183 62.300 0.282 0.000 0.865 95 V CB 1.027 32.933 31.823 0.139 0.000 0.995 95 V HN 0.857 nan 8.190 nan 0.000 0.424 96 F N 5.899 125.792 119.950 -0.095 0.000 2.410 96 F HA 0.597 5.121 4.527 -0.004 0.000 0.348 96 F C 0.386 175.967 175.800 -0.366 0.000 1.106 96 F CA -0.040 57.743 58.000 -0.362 0.000 1.163 96 F CB 0.664 39.538 39.000 -0.210 0.000 1.129 96 F HN 0.664 nan 8.300 nan 0.000 0.516 97 H N 6.416 124.907 119.070 -0.964 0.000 2.581 97 H HA 0.161 4.715 4.556 -0.004 0.000 0.308 97 H C 0.448 175.119 175.328 -1.095 0.000 1.040 97 H CA -0.387 55.245 56.048 -0.693 0.000 1.231 97 H CB 1.660 31.170 29.762 -0.419 0.000 1.396 97 H HN 0.671 nan 8.280 nan 0.000 0.467 98 Q N 1.453 120.976 119.800 -0.461 0.000 2.167 98 Q HA -0.153 4.185 4.340 -0.003 0.000 0.202 98 Q C 2.083 177.994 176.000 -0.148 0.000 0.970 98 Q CA 1.365 57.054 55.803 -0.189 0.000 0.855 98 Q CB 0.032 28.816 28.738 0.077 0.000 0.911 98 Q HN 0.738 nan 8.270 nan 0.000 0.438 99 E N -0.752 119.370 120.200 -0.129 0.000 2.427 99 E HA -0.058 4.290 4.350 -0.003 0.000 0.196 99 E C 1.548 178.075 176.600 -0.121 0.000 1.028 99 E CA 1.323 57.666 56.400 -0.095 0.000 0.864 99 E CB -0.267 29.390 29.700 -0.072 0.000 0.813 99 E HN 0.403 nan 8.360 nan 0.000 0.514 100 T N -1.014 113.427 114.554 -0.188 0.000 3.004 100 T HA 0.182 4.530 4.350 -0.003 0.000 0.266 100 T C 0.163 174.766 174.700 -0.161 0.000 0.986 100 T CA 0.499 62.505 62.100 -0.157 0.000 0.902 100 T CB -0.178 68.591 68.868 -0.165 0.000 1.118 100 T HN 0.488 nan 8.240 nan 0.000 0.522 101 E N 1.603 121.641 120.200 -0.270 0.000 2.971 101 E HA -0.156 4.192 4.350 -0.003 0.000 0.278 101 E C -0.116 176.416 176.600 -0.114 0.000 1.009 101 E CA 0.838 57.135 56.400 -0.173 0.000 0.862 101 E CB -2.092 27.627 29.700 0.030 0.000 1.436 101 E HN 0.729 nan 8.360 nan 0.000 0.434 102 T N -2.579 111.812 114.554 -0.271 0.000 2.949 102 T HA 0.721 5.070 4.350 -0.003 0.000 0.287 102 T C -0.227 174.357 174.700 -0.193 0.000 1.034 102 T CA -0.807 61.258 62.100 -0.059 0.000 1.018 102 T CB 1.337 70.204 68.868 -0.003 0.000 1.135 102 T HN 0.062 nan 8.240 nan 0.000 0.532 103 F N 0.212 120.219 119.950 0.095 0.000 2.522 103 F HA 0.684 5.210 4.527 -0.001 0.000 0.324 103 F C 0.614 176.437 175.800 0.039 0.000 1.077 103 F CA -0.724 57.347 58.000 0.119 0.000 0.944 103 F CB 2.513 41.620 39.000 0.178 0.000 1.175 103 F HN 0.595 nan 8.300 nan 0.000 0.468 104 S N 0.836 116.653 115.700 0.195 0.000 2.578 104 S HA 0.839 5.307 4.470 -0.003 0.000 0.301 104 S C -0.804 173.802 174.600 0.011 0.000 1.091 104 S CA -0.727 57.510 58.200 0.061 0.000 1.032 104 S CB 1.743 65.033 63.200 0.150 0.000 1.064 104 S HN 0.706 nan 8.310 nan 0.000 0.508 105 A N 2.817 125.562 122.820 -0.125 0.000 2.271 105 A HA 0.772 5.090 4.320 -0.003 0.000 0.317 105 A C -0.789 176.687 177.584 -0.180 0.000 1.245 105 A CA -0.508 51.468 52.037 -0.101 0.000 0.857 105 A CB 0.100 19.077 19.000 -0.038 0.000 1.175 105 A HN 0.759 nan 8.150 nan 0.000 0.512 106 L N 1.821 122.784 121.223 -0.433 0.000 2.301 106 L HA 0.775 5.113 4.340 -0.003 0.000 0.264 106 L C 0.393 176.801 176.870 -0.770 0.000 1.016 106 L CA -0.619 53.846 54.840 -0.625 0.000 0.821 106 L CB 2.489 44.148 42.059 -0.668 0.000 1.346 106 L HN 0.873 nan 8.230 nan 0.000 0.429 107 S N -0.350 115.114 115.700 -0.393 0.000 2.651 107 S HA 0.867 5.336 4.470 -0.003 0.000 0.279 107 S C -0.838 173.824 174.600 0.104 0.000 1.148 107 S CA -0.771 57.380 58.200 -0.082 0.000 0.837 107 S CB 2.028 65.229 63.200 0.001 0.000 1.138 107 S HN 0.976 nan 8.310 nan 0.000 0.478 108 C N -1.651 117.806 119.300 0.261 0.000 3.307 108 C HA 0.804 5.262 4.460 -0.003 0.000 0.333 108 C C -3.413 171.732 174.990 0.258 0.000 1.291 108 C CA -1.618 57.532 59.018 0.219 0.000 1.273 108 C CB 0.410 28.277 27.740 0.212 0.000 1.580 108 C HN 0.702 nan 8.230 nan 0.000 0.481 109 P HA 0.213 nan 4.420 nan 0.000 0.271 109 P C -1.011 176.480 177.300 0.318 0.000 1.216 109 P CA 0.312 63.535 63.100 0.205 0.000 0.771 109 P CB 0.101 31.872 31.700 0.119 0.000 0.864 110 Y N 2.975 123.417 120.300 0.236 0.000 2.379 110 Y HA 0.407 4.955 4.550 -0.002 0.000 0.337 110 Y C 0.391 176.418 175.900 0.212 0.000 1.238 110 Y CA 0.568 58.813 58.100 0.241 0.000 1.405 110 Y CB 0.678 39.180 38.460 0.069 0.000 1.310 110 Y HN 0.343 nan 8.280 nan 0.000 0.569 111 S N 1.881 116.934 115.700 -1.078 0.000 2.535 111 S HA 0.283 4.752 4.470 -0.003 0.000 0.272 111 S C 0.222 174.382 174.600 -0.734 0.000 1.149 111 S CA -0.185 57.681 58.200 -0.557 0.000 0.888 111 S CB 0.697 63.817 63.200 -0.134 0.000 1.110 111 S HN 0.899 nan 8.310 nan 0.000 0.463 112 S N 2.025 117.531 115.700 -0.323 0.000 2.481 112 S HA 0.012 4.481 4.470 -0.003 0.000 0.231 112 S C 0.365 174.979 174.600 0.023 0.000 0.996 112 S CA 0.845 59.006 58.200 -0.065 0.000 0.942 112 S CB -0.409 62.801 63.200 0.017 0.000 0.768 112 S HN 0.735 nan 8.310 nan 0.000 0.520 113 D N 1.083 121.470 120.400 -0.023 0.000 2.347 113 D HA 0.251 4.889 4.640 -0.003 0.000 0.235 113 D C 0.781 177.051 176.300 -0.049 0.000 1.149 113 D CA -0.502 53.488 54.000 -0.015 0.000 0.850 113 D CB 0.441 41.233 40.800 -0.014 0.000 1.061 113 D HN 0.221 nan 8.370 nan 0.000 0.487 114 I N 3.253 123.706 120.570 -0.194 0.000 2.264 114 I HA -0.252 3.916 4.170 -0.003 0.000 0.248 114 I C 0.943 176.937 176.117 -0.206 0.000 1.111 114 I CA 1.281 62.267 61.300 -0.524 0.000 1.382 114 I CB 0.287 37.706 38.000 -0.968 0.000 1.060 114 I HN 0.404 nan 8.210 nan 0.000 0.418 115 D N 0.012 120.369 120.400 -0.073 0.000 2.178 115 D HA -0.226 4.412 4.640 -0.003 0.000 0.202 115 D C 2.011 178.322 176.300 0.018 0.000 0.974 115 D CA 0.964 54.983 54.000 0.031 0.000 0.841 115 D CB -0.159 40.674 40.800 0.055 0.000 0.953 115 D HN 0.389 nan 8.370 nan 0.000 0.478 116 Q N 0.054 119.859 119.800 0.007 0.000 2.167 116 Q HA -0.103 4.235 4.340 -0.003 0.000 0.202 116 Q C 1.831 177.839 176.000 0.013 0.000 0.970 116 Q CA 0.714 56.522 55.803 0.009 0.000 0.855 116 Q CB -0.509 28.232 28.738 0.005 0.000 0.911 116 Q HN 0.254 nan 8.270 nan 0.000 0.438 117 F N -0.104 119.794 119.950 -0.087 0.000 2.069 117 F HA -0.251 4.274 4.527 -0.004 0.000 0.298 117 F C 1.700 177.496 175.800 -0.007 0.000 1.113 117 F CA 1.619 59.585 58.000 -0.058 0.000 1.214 117 F CB -0.236 38.731 39.000 -0.056 0.000 0.978 117 F HN 0.094 nan 8.300 nan 0.000 0.474 118 M N -0.129 119.431 119.600 -0.066 0.000 2.149 118 M HA -0.178 4.300 4.480 -0.003 0.000 0.261 118 M C 2.246 178.522 176.300 -0.039 0.000 1.064 118 M CA 1.228 56.493 55.300 -0.060 0.000 1.102 118 M CB -1.569 31.075 32.600 0.073 0.000 1.369 118 M HN 0.131 nan 8.290 nan 0.000 0.408 119 V N 1.148 121.040 119.914 -0.037 0.000 2.307 119 V HA -0.255 3.863 4.120 -0.003 0.000 0.245 119 V C 2.169 178.230 176.094 -0.056 0.000 1.045 119 V CA 1.607 63.893 62.300 -0.023 0.000 1.024 119 V CB -0.832 30.983 31.823 -0.013 0.000 0.651 119 V HN 0.413 nan 8.190 nan 0.000 0.449 120 N N -0.392 118.238 118.700 -0.117 0.000 2.069 120 N HA -0.229 4.510 4.740 -0.003 0.000 0.191 120 N C 1.724 177.159 175.510 -0.125 0.000 1.031 120 N CA 2.004 54.980 53.050 -0.123 0.000 0.852 120 N CB -0.661 37.732 38.487 -0.157 0.000 1.018 120 N HN 0.648 nan 8.380 nan 0.000 0.423 121 Y N 1.633 121.692 120.300 -0.403 0.000 2.070 121 Y HA -0.145 4.403 4.550 -0.004 0.000 0.280 121 Y C 2.237 178.087 175.900 -0.084 0.000 1.148 121 Y CA 1.527 59.443 58.100 -0.307 0.000 1.125 121 Y CB -0.487 37.644 38.460 -0.549 0.000 0.975 121 Y HN -0.029 nan 8.280 nan 0.000 0.492 122 L N -0.107 121.130 121.223 0.024 0.000 2.042 122 L HA -0.258 4.080 4.340 -0.003 0.000 0.210 122 L C 2.778 179.618 176.870 -0.050 0.000 1.076 122 L CA 1.735 56.574 54.840 -0.002 0.000 0.749 122 L CB -0.927 41.179 42.059 0.079 0.000 0.893 122 L HN 0.408 nan 8.230 nan 0.000 0.432 123 S N -0.833 114.844 115.700 -0.038 0.000 2.368 123 S HA -0.115 4.353 4.470 -0.003 0.000 0.224 123 S C 1.915 176.498 174.600 -0.029 0.000 1.029 123 S CA 1.067 59.246 58.200 -0.034 0.000 0.988 123 S CB -0.741 62.444 63.200 -0.024 0.000 0.838 123 S HN 0.163 nan 8.310 nan 0.000 0.462 124 V N 1.935 121.848 119.914 -0.002 0.000 2.407 124 V HA -0.108 4.010 4.120 -0.003 0.000 0.248 124 V C 2.737 178.899 176.094 0.114 0.000 1.055 124 V CA 1.702 64.070 62.300 0.114 0.000 1.049 124 V CB -0.777 31.131 31.823 0.143 0.000 0.662 124 V HN 0.447 nan 8.190 nan 0.000 0.455 125 M N 0.055 119.626 119.600 -0.048 0.000 2.132 125 M HA -0.103 4.376 4.480 -0.003 0.000 0.263 125 M C 2.489 178.789 176.300 0.001 0.000 1.065 125 M CA 2.244 57.514 55.300 -0.049 0.000 1.122 125 M CB -1.346 31.121 32.600 -0.221 0.000 1.365 125 M HN 0.602 nan 8.290 nan 0.000 0.411 126 E N 0.331 120.512 120.200 -0.032 0.000 2.031 126 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 126 E C 2.267 178.818 176.600 -0.082 0.000 0.994 126 E CA 2.184 58.562 56.400 -0.037 0.000 0.800 126 E CB -1.200 28.476 29.700 -0.039 0.000 0.752 126 E HN 0.405 nan 8.360 nan 0.000 0.447 127 R N -0.980 119.423 120.500 -0.161 0.000 2.096 127 R HA -0.141 4.197 4.340 -0.003 0.000 0.240 127 R C 1.856 177.873 176.300 -0.472 0.000 1.139 127 R CA 2.181 58.051 56.100 -0.384 0.000 0.952 127 R CB -1.153 28.801 30.300 -0.577 0.000 0.854 127 R HN 0.801 nan 8.270 nan 0.000 0.436 128 Y N 0.915 121.218 120.300 0.006 0.000 2.607 128 Y HA 0.344 4.893 4.550 -0.002 0.000 0.266 128 Y C 1.844 177.785 175.900 0.069 0.000 1.178 128 Y CA 0.067 58.182 58.100 0.025 0.000 1.226 128 Y CB 0.207 38.679 38.460 0.019 0.000 1.144 128 Y HN 0.364 nan 8.280 nan 0.000 0.528 129 K N -0.505 119.990 120.400 0.157 0.000 2.113 129 K HA -0.179 4.139 4.320 -0.003 0.000 0.208 129 K C 1.725 178.458 176.600 0.222 0.000 1.047 129 K CA 1.947 58.341 56.287 0.178 0.000 0.928 129 K CB -0.445 32.115 32.500 0.099 0.000 0.716 129 K HN 0.306 nan 8.250 nan 0.000 0.446 130 S N 1.074 116.835 115.700 0.101 0.000 2.540 130 S HA 0.044 4.512 4.470 -0.003 0.000 0.218 130 S C 0.150 174.692 174.600 -0.097 0.000 0.977 130 S CA -0.376 57.822 58.200 -0.003 0.000 0.918 130 S CB 0.173 nan 63.200 nan 0.000 0.806 130 S HN 0.223 nan 8.310 nan 0.000 0.496 131 D N 2.482 122.875 120.400 -0.013 0.000 2.393 131 D HA 0.188 4.826 4.640 -0.003 0.000 0.232 131 D C 1.212 177.383 176.300 -0.215 0.000 1.192 131 D CA 0.101 54.078 54.000 -0.038 0.000 0.882 131 D CB 1.127 42.016 40.800 0.149 0.000 1.038 131 D HN 0.224 nan 8.370 nan 0.000 0.499 132 T N -0.066 114.254 114.554 -0.390 0.000 3.219 132 T HA 0.050 4.399 4.350 -0.003 0.000 0.249 132 T C 1.030 175.630 174.700 -0.167 0.000 1.099 132 T CA -0.379 61.443 62.100 -0.462 0.000 0.988 132 T CB 0.036 68.608 68.868 -0.494 0.000 0.999 132 T HN -0.006 nan 8.240 nan 0.000 0.550 133 K N 0.698 121.042 120.400 -0.094 0.000 2.234 133 K HA 0.272 4.590 4.320 -0.003 0.000 0.251 133 K C 1.366 177.913 176.600 -0.087 0.000 1.011 133 K CA -0.185 56.066 56.287 -0.060 0.000 0.889 133 K CB 0.396 32.882 32.500 -0.022 0.000 1.011 133 K HN 0.312 nan 8.250 nan 0.000 0.505 134 L N 0.312 121.452 121.223 -0.139 0.000 2.109 134 L HA 0.257 4.595 4.340 -0.003 0.000 0.207 134 L C 0.351 176.880 176.870 -0.568 0.000 1.086 134 L CA 1.781 56.406 54.840 -0.359 0.000 0.760 134 L CB -0.002 41.799 42.059 -0.431 0.000 0.910 134 L HN 0.623 nan 8.230 nan 0.000 0.437 135 F N -0.499 119.419 119.950 -0.053 0.000 2.550 135 F HA 0.380 4.903 4.527 -0.005 0.000 0.348 135 F C -1.662 174.055 175.800 -0.138 0.000 1.219 135 F CA -1.504 56.431 58.000 -0.107 0.000 1.203 135 F CB 0.494 39.432 39.000 -0.102 0.000 1.436 135 F HN -0.099 nan 8.300 nan 0.000 0.541 136 P HA -0.164 nan 4.420 nan 0.000 0.219 136 P C 0.986 178.122 177.300 -0.273 0.000 1.146 136 P CA 1.489 64.499 63.100 -0.149 0.000 0.808 136 P CB 0.208 31.767 31.700 -0.236 0.000 0.779 137 Q N -1.827 117.756 119.800 -0.361 0.000 2.319 137 Q HA 0.302 4.640 4.340 -0.003 0.000 0.202 137 Q C 1.100 177.042 176.000 -0.096 0.000 0.896 137 Q CA 0.353 55.975 55.803 -0.302 0.000 0.942 137 Q CB 0.367 28.899 28.738 -0.344 0.000 1.083 137 Q HN 0.170 nan 8.270 nan 0.000 0.510 138 G N 0.411 109.183 108.800 -0.046 0.000 2.513 138 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.227 138 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.227 138 G C -0.053 174.787 174.900 -0.099 0.000 1.176 138 G CA -0.641 44.440 45.100 -0.032 0.000 0.967 138 G HN 0.444 nan 8.290 nan 0.000 0.587 139 V N 1.264 121.106 119.914 -0.121 0.000 2.540 139 V HA 0.633 4.751 4.120 -0.003 0.000 0.297 139 V C 1.525 177.487 176.094 -0.220 0.000 1.024 139 V CA 2.123 64.310 62.300 -0.189 0.000 1.105 139 V CB -0.395 nan 31.823 nan 0.000 0.938 139 V HN 2.364 nan 8.190 nan 0.000 0.482 140 T N 5.979 120.324 114.554 -0.348 0.000 2.901 140 T HA 0.518 4.867 4.350 -0.003 0.000 0.301 140 T C -1.364 173.207 174.700 -0.215 0.000 1.012 140 T CA -1.091 60.816 62.100 -0.321 0.000 1.135 140 T CB -0.450 nan 68.868 nan 0.000 0.936 140 T HN 0.772 nan 8.240 nan 0.000 0.539 141 P HA 0.191 nan 4.420 nan 0.000 0.266 141 P C 0.430 177.708 177.300 -0.037 0.000 1.195 141 P CA -0.273 62.770 63.100 -0.096 0.000 0.768 141 P CB 0.735 32.386 31.700 -0.082 0.000 0.838 142 E N 1.566 121.728 120.200 -0.063 0.000 2.150 142 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 142 E C 0.532 176.948 176.600 -0.306 0.000 0.985 142 E CA 0.695 57.109 56.400 0.022 0.000 0.814 142 E CB -0.410 29.357 29.700 0.112 0.000 0.752 142 E HN 0.478 nan 8.360 nan 0.000 0.466 143 N N 2.439 120.596 118.700 -0.904 0.000 2.968 143 N HA -0.033 4.705 4.740 -0.003 0.000 0.271 143 N C -0.567 174.602 175.510 -0.567 0.000 1.174 143 N CA -0.021 52.148 53.050 -1.468 0.000 1.096 143 N CB -0.153 37.278 38.487 -1.761 0.000 1.403 143 N HN 0.302 nan 8.380 nan 0.000 0.522 144 H N 0.199 119.043 119.070 -0.376 0.000 2.906 144 H HA 0.699 5.252 4.556 -0.005 0.000 0.337 144 H C -0.881 174.398 175.328 -0.083 0.000 1.257 144 H CA -1.110 54.843 56.048 -0.159 0.000 1.192 144 H CB 1.607 31.321 29.762 -0.080 0.000 1.912 144 H HN 0.267 nan 8.280 nan 0.000 0.573 145 L N -0.249 120.996 121.223 0.037 0.000 2.409 145 L HA 0.625 4.963 4.340 -0.003 0.000 0.262 145 L C -1.640 175.347 176.870 0.195 0.000 0.992 145 L CA -0.943 53.920 54.840 0.039 0.000 0.817 145 L CB 2.300 44.326 42.059 -0.055 0.000 1.350 145 L HN 0.448 nan 8.230 nan 0.000 0.411 146 N N 2.704 121.528 118.700 0.207 0.000 2.430 146 N HA 0.783 5.521 4.740 -0.003 0.000 0.292 146 N C -1.175 174.437 175.510 0.169 0.000 1.051 146 N CA -0.276 52.904 53.050 0.217 0.000 0.917 146 N CB 1.893 40.517 38.487 0.228 0.000 1.164 146 N HN 0.593 nan 8.380 nan 0.000 0.484 147 I N 0.171 120.865 120.570 0.206 0.000 2.582 147 I HA 0.559 4.727 4.170 -0.003 0.000 0.292 147 I C -0.365 175.919 176.117 0.279 0.000 1.066 147 I CA -0.680 60.752 61.300 0.220 0.000 1.053 147 I CB 1.997 40.127 38.000 0.217 0.000 1.241 147 I HN 0.393 nan 8.210 nan 0.000 0.421 148 S N 3.575 119.416 115.700 0.236 0.000 2.596 148 S HA 0.920 5.388 4.470 -0.003 0.000 0.270 148 S C -1.822 172.856 174.600 0.129 0.000 1.155 148 S CA -0.397 57.923 58.200 0.201 0.000 0.827 148 S CB 2.084 65.311 63.200 0.044 0.000 1.130 148 S HN 0.853 nan 8.310 nan 0.000 0.467 149 A N 1.938 124.774 122.820 0.026 0.000 2.455 149 A HA 0.779 5.097 4.320 -0.003 0.000 0.300 149 A C -1.885 175.588 177.584 -0.185 0.000 1.040 149 A CA -0.443 51.516 52.037 -0.131 0.000 0.697 149 A CB 1.308 20.069 19.000 -0.398 0.000 1.265 149 A HN 0.670 nan 8.150 nan 0.000 0.407 150 L N 3.927 125.032 121.223 -0.197 0.000 2.435 150 L HA 0.421 4.759 4.340 -0.003 0.000 0.253 150 L C -1.800 174.821 176.870 -0.414 0.000 1.087 150 L CA -1.250 53.512 54.840 -0.129 0.000 0.950 150 L CB 1.652 43.793 42.059 0.136 0.000 1.304 150 L HN 0.472 nan 8.230 nan 0.000 0.453 151 P HA -0.104 nan 4.420 nan 0.000 0.229 151 P C 0.980 177.865 177.300 -0.692 0.000 1.160 151 P CA 0.950 63.524 63.100 -0.877 0.000 0.777 151 P CB 0.095 31.121 31.700 -1.123 0.000 0.814 152 W N -0.676 120.532 121.300 -0.152 0.000 2.905 152 W HA 0.331 4.989 4.660 -0.004 0.000 0.251 152 W C 0.392 176.851 176.519 -0.101 0.000 1.305 152 W CA 0.176 57.443 57.345 -0.130 0.000 1.465 152 W CB 0.134 29.521 29.460 -0.121 0.000 1.122 152 W HN -0.232 nan 8.180 nan 0.000 0.659 153 V N 1.394 121.367 119.914 0.098 0.000 2.969 153 V HA 0.304 4.422 4.120 -0.003 0.000 0.304 153 V C -0.638 175.433 176.094 -0.038 0.000 1.192 153 V CA -0.947 61.396 62.300 0.071 0.000 0.962 153 V CB 2.083 34.009 31.823 0.172 0.000 1.045 153 V HN -0.057 nan 8.190 nan 0.000 0.428 154 N N 4.790 123.468 118.700 -0.037 0.000 2.498 154 N HA 0.495 5.234 4.740 -0.003 0.000 0.287 154 N C -1.325 174.228 175.510 0.071 0.000 1.097 154 N CA -0.040 52.958 53.050 -0.086 0.000 0.973 154 N CB 1.492 39.944 38.487 -0.059 0.000 1.153 154 N HN 0.604 nan 8.380 nan 0.000 0.472 155 F N 0.743 120.733 119.950 0.066 0.000 2.599 155 F HA 0.516 5.043 4.527 -0.000 0.000 0.311 155 F C -0.023 175.830 175.800 0.089 0.000 1.076 155 F CA -1.394 56.662 58.000 0.094 0.000 0.937 155 F CB 0.926 40.012 39.000 0.144 0.000 1.282 155 F HN 0.302 nan 8.300 nan 0.000 0.460 156 D N 0.254 120.899 120.400 0.408 0.000 2.423 156 D HA 0.091 4.729 4.640 -0.003 0.000 0.208 156 D C 0.033 176.489 176.300 0.261 0.000 1.068 156 D CA 0.748 54.914 54.000 0.278 0.000 0.860 156 D CB 1.094 41.991 40.800 0.162 0.000 0.992 156 D HN 0.416 nan 8.370 nan 0.000 0.504 157 S N -0.421 115.405 115.700 0.211 0.000 2.556 157 S HA 0.585 5.053 4.470 -0.003 0.000 0.271 157 S C -1.973 172.471 174.600 -0.260 0.000 1.135 157 S CA -0.696 57.522 58.200 0.030 0.000 0.858 157 S CB 1.646 64.857 63.200 0.019 0.000 1.114 157 S HN 0.025 nan 8.310 nan 0.000 0.468 158 F N 3.426 123.087 119.950 -0.481 0.000 2.628 158 F HA 0.649 5.175 4.527 -0.001 0.000 0.309 158 F C -1.200 174.444 175.800 -0.261 0.000 1.108 158 F CA -0.396 57.250 58.000 -0.590 0.000 0.971 158 F CB 1.751 40.118 39.000 -1.055 0.000 1.279 158 F HN 0.737 nan 8.300 nan 0.000 0.441 159 N N 5.990 124.234 118.700 -0.759 0.000 2.431 159 N HA 0.346 5.084 4.740 -0.003 0.000 0.275 159 N C -2.201 173.015 175.510 -0.490 0.000 1.091 159 N CA -0.408 52.412 53.050 -0.384 0.000 0.922 159 N CB 2.014 40.391 38.487 -0.184 0.000 1.666 159 N HN 0.725 nan 8.380 nan 0.000 0.484 160 L N 2.449 123.549 121.223 -0.205 0.000 2.305 160 L HA 0.383 4.721 4.340 -0.003 0.000 0.281 160 L C -0.004 176.809 176.870 -0.095 0.000 1.085 160 L CA -0.453 54.307 54.840 -0.134 0.000 0.813 160 L CB 0.685 42.762 42.059 0.029 0.000 1.157 160 L HN 0.490 nan 8.230 nan 0.000 0.436 161 N N 2.435 121.076 118.700 -0.098 0.000 2.558 161 N HA 0.370 5.108 4.740 -0.003 0.000 0.242 161 N C -1.296 174.190 175.510 -0.039 0.000 0.979 161 N CA -0.420 52.592 53.050 -0.063 0.000 0.931 161 N CB 1.656 40.101 38.487 -0.071 0.000 1.122 161 N HN 0.169 nan 8.380 nan 0.000 0.508 162 V N 1.990 121.890 119.914 -0.024 0.000 2.357 162 V HA 0.386 4.504 4.120 -0.003 0.000 0.284 162 V C 1.278 177.366 176.094 -0.010 0.000 1.018 162 V CA -0.567 61.724 62.300 -0.015 0.000 0.841 162 V CB 0.927 32.745 31.823 -0.009 0.000 0.991 162 V HN 0.771 nan 8.190 nan 0.000 0.437 163 A N 4.604 127.418 122.820 -0.010 0.000 1.873 163 A HA -0.186 4.133 4.320 -0.003 0.000 0.219 163 A C 1.235 178.819 177.584 0.001 0.000 1.269 163 A CA 2.568 54.601 52.037 -0.006 0.000 0.671 163 A CB -0.916 18.080 19.000 -0.007 0.000 0.842 163 A HN 1.225 nan 8.150 nan 0.000 0.460 164 N N -3.366 115.336 118.700 0.003 0.000 2.321 164 N HA 0.536 5.274 4.740 -0.003 0.000 0.299 164 N C -0.504 175.021 175.510 0.025 0.000 1.048 164 N CA 0.094 53.153 53.050 0.015 0.000 0.836 164 N CB 1.100 nan 38.487 nan 0.000 1.269 164 N HN 1.306 nan 8.380 nan 0.000 0.486 165 F N -0.487 119.497 119.950 0.057 0.000 2.825 165 F HA 0.429 4.954 4.527 -0.003 0.000 0.322 165 F C 1.180 177.087 175.800 0.178 0.000 1.127 165 F CA 0.006 58.070 58.000 0.106 0.000 1.164 165 F CB -1.178 nan 39.000 nan 0.000 1.101 165 F HN 0.585 nan 8.300 nan 0.000 0.529 166 T N 1.790 116.420 114.554 0.127 0.000 2.777 166 T HA 0.133 4.481 4.350 -0.003 0.000 0.273 166 T C 0.292 175.010 174.700 0.030 0.000 1.016 166 T CA 1.152 63.321 62.100 0.116 0.000 1.156 166 T CB -0.291 68.621 68.868 0.072 0.000 1.019 166 T HN 0.502 nan 8.240 nan 0.000 0.503 167 D N 0.515 120.853 120.400 -0.104 0.000 2.782 167 D HA -0.213 4.425 4.640 -0.003 0.000 0.231 167 D C -0.461 175.310 176.300 -0.882 0.000 1.163 167 D CA 1.055 54.641 54.000 -0.691 0.000 0.680 167 D CB -1.344 39.212 40.800 -0.408 0.000 1.062 167 D HN 0.780 nan 8.370 nan 0.000 0.425 168 Y N 0.042 120.052 120.300 -0.482 0.000 2.491 168 Y HA 0.327 4.875 4.550 -0.004 0.000 0.334 168 Y C 0.078 175.978 175.900 -0.000 0.000 0.969 168 Y CA -0.855 57.112 58.100 -0.220 0.000 1.241 168 Y CB 0.190 38.641 38.460 -0.015 0.000 1.105 168 Y HN -0.204 nan 8.280 nan 0.000 0.503 169 F N 3.298 123.017 119.950 -0.385 0.000 2.678 169 F HA 0.431 4.957 4.527 -0.003 0.000 0.305 169 F C 1.136 176.702 175.800 -0.389 0.000 1.090 169 F CA -0.619 57.217 58.000 -0.273 0.000 1.272 169 F CB -0.561 38.320 39.000 -0.198 0.000 1.060 169 F HN 0.503 nan 8.300 nan 0.000 0.576 170 A N 2.587 125.031 122.820 -0.627 0.000 2.409 170 A HA 0.502 4.820 4.320 -0.003 0.000 0.262 170 A C -2.202 175.297 177.584 -0.141 0.000 1.113 170 A CA -1.300 50.479 52.037 -0.429 0.000 0.790 170 A CB -0.388 18.235 19.000 -0.629 0.000 1.046 170 A HN -0.115 nan 8.150 nan 0.000 0.496 171 P HA 0.221 nan 4.420 nan 0.000 0.268 171 P C -0.743 176.565 177.300 0.012 0.000 1.205 171 P CA 0.447 63.495 63.100 -0.087 0.000 0.771 171 P CB 0.432 32.001 31.700 -0.219 0.000 0.858 172 I N 3.821 124.422 120.570 0.051 0.000 2.362 172 I HA 0.359 4.527 4.170 -0.003 0.000 0.289 172 I C 0.149 176.304 176.117 0.063 0.000 0.994 172 I CA -0.687 60.675 61.300 0.104 0.000 1.158 172 I CB 1.025 39.113 38.000 0.147 0.000 1.315 172 I HN 0.125 nan 8.210 nan 0.000 0.451 173 I N 5.568 126.181 120.570 0.071 0.000 2.406 173 I HA 0.391 4.559 4.170 -0.003 0.000 0.290 173 I C -0.283 175.887 176.117 0.088 0.000 0.999 173 I CA -0.046 61.308 61.300 0.089 0.000 1.124 173 I CB 2.136 40.199 38.000 0.106 0.000 1.289 173 I HN 0.449 nan 8.210 nan 0.000 0.441 174 T N 6.772 121.370 114.554 0.074 0.000 2.848 174 T HA 0.653 5.002 4.350 -0.003 0.000 0.285 174 T C -0.332 174.440 174.700 0.118 0.000 0.995 174 T CA -0.680 61.421 62.100 0.003 0.000 0.970 174 T CB 1.361 70.016 68.868 -0.354 0.000 0.976 174 T HN 0.343 nan 8.240 nan 0.000 0.441 175 M N 2.056 121.689 119.600 0.055 0.000 2.644 175 M HA 0.799 5.278 4.480 -0.003 0.000 0.316 175 M C 0.082 176.229 176.300 -0.256 0.000 1.200 175 M CA -0.894 54.399 55.300 -0.012 0.000 0.944 175 M CB 2.005 34.637 32.600 0.054 0.000 1.691 175 M HN 0.739 nan 8.290 nan 0.000 0.471 176 A N 1.339 123.819 122.820 -0.567 0.000 2.468 176 A HA 0.642 4.960 4.320 -0.003 0.000 0.277 176 A C -0.858 176.472 177.584 -0.423 0.000 1.203 176 A CA -0.755 50.790 52.037 -0.820 0.000 0.932 176 A CB 0.931 18.853 19.000 -1.797 0.000 1.438 176 A HN 0.792 nan 8.150 nan 0.000 0.468 177 K N 0.539 120.697 120.400 -0.403 0.000 2.322 177 K HA 0.315 4.634 4.320 -0.003 0.000 0.283 177 K C -0.691 175.734 176.600 -0.292 0.000 1.042 177 K CA -0.210 55.838 56.287 -0.397 0.000 0.958 177 K CB 0.160 32.441 32.500 -0.364 0.000 0.984 177 K HN 0.605 nan 8.250 nan 0.000 0.473 178 Y N 1.236 121.404 120.300 -0.220 0.000 2.220 178 Y HA 0.148 4.696 4.550 -0.003 0.000 0.347 178 Y C -0.009 175.810 175.900 -0.134 0.000 1.311 178 Y CA -0.528 57.472 58.100 -0.166 0.000 1.593 178 Y CB 0.182 38.530 38.460 -0.186 0.000 1.419 178 Y HN 0.663 nan 8.280 nan 0.000 0.614 179 Q N -1.967 117.933 119.800 0.166 0.000 2.522 179 Q HA 0.349 4.687 4.340 -0.003 0.000 0.285 179 Q C -1.818 174.229 176.000 0.078 0.000 0.982 179 Q CA -1.170 54.682 55.803 0.083 0.000 0.805 179 Q CB 1.525 30.272 28.738 0.014 0.000 1.457 179 Q HN 0.569 nan 8.270 nan 0.000 0.394 180 Q N 0.277 120.109 119.800 0.053 0.000 2.323 180 Q HA 0.442 4.780 4.340 -0.003 0.000 0.257 180 Q C -0.932 175.080 176.000 0.021 0.000 1.022 180 Q CA 0.748 56.569 55.803 0.030 0.000 0.919 180 Q CB 0.707 29.459 28.738 0.024 0.000 1.220 180 Q HN 0.679 nan 8.270 nan 0.000 0.427 181 E N 1.824 122.034 120.200 0.017 0.000 2.546 181 E HA 0.536 4.885 4.350 -0.003 0.000 0.227 181 E C 0.881 177.487 176.600 0.011 0.000 1.009 181 E CA 0.041 56.451 56.400 0.016 0.000 0.813 181 E CB 0.351 nan 29.700 nan 0.000 1.269 181 E HN 1.189 nan 8.360 nan 0.000 0.432 182 G N 0.381 109.187 108.800 0.010 0.000 2.950 182 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.299 182 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.299 182 G C 1.266 176.168 174.900 0.003 0.000 1.310 182 G CA 1.164 46.268 45.100 0.007 0.000 0.994 182 G HN 1.441 nan 8.290 nan 0.000 0.575 183 D N 1.233 121.633 120.400 0.001 0.000 2.379 183 D HA 0.484 5.122 4.640 -0.003 0.000 0.208 183 D C 1.296 177.591 176.300 -0.008 0.000 1.065 183 D CA 1.175 55.173 54.000 -0.003 0.000 0.848 183 D CB 0.015 nan 40.800 nan 0.000 0.949 183 D HN 0.673 nan 8.370 nan 0.000 0.509 184 R N -0.704 119.792 120.500 -0.006 0.000 2.668 184 R HA 0.694 5.032 4.340 -0.003 0.000 0.279 184 R C -1.349 174.942 176.300 -0.015 0.000 0.976 184 R CA -0.816 55.276 56.100 -0.012 0.000 0.978 184 R CB 2.340 32.637 30.300 -0.006 0.000 1.133 184 R HN 0.233 nan 8.270 nan 0.000 0.484 185 L N 3.322 124.524 121.223 -0.036 0.000 2.287 185 L HA 0.444 4.782 4.340 -0.003 0.000 0.287 185 L C -1.283 175.562 176.870 -0.041 0.000 1.022 185 L CA -0.173 54.634 54.840 -0.054 0.000 0.814 185 L CB 1.099 43.078 42.059 -0.133 0.000 1.217 185 L HN 0.438 nan 8.230 nan 0.000 0.420 186 L N 5.193 126.419 121.223 0.005 0.000 2.342 186 L HA 0.609 4.947 4.340 -0.003 0.000 0.271 186 L C -1.082 175.823 176.870 0.059 0.000 1.008 186 L CA -0.905 53.949 54.840 0.023 0.000 0.818 186 L CB 2.066 44.142 42.059 0.030 0.000 1.296 186 L HN 0.465 nan 8.230 nan 0.000 0.427 187 L N 4.327 125.588 121.223 0.062 0.000 2.343 187 L HA 0.612 4.950 4.340 -0.003 0.000 0.278 187 L C -2.541 174.362 176.870 0.055 0.000 0.996 187 L CA -1.553 53.340 54.840 0.087 0.000 0.831 187 L CB 1.703 43.853 42.059 0.153 0.000 1.232 187 L HN 0.218 nan 8.230 nan 0.000 0.413 188 P HA 0.236 nan 4.420 nan 0.000 0.271 188 P C -1.252 176.097 177.300 0.081 0.000 1.226 188 P CA 0.087 63.215 63.100 0.047 0.000 0.765 188 P CB 0.859 32.540 31.700 -0.032 0.000 0.835 189 L N 2.649 123.984 121.223 0.187 0.000 2.406 189 L HA 0.494 4.832 4.340 -0.003 0.000 0.272 189 L C -0.283 176.753 176.870 0.277 0.000 0.980 189 L CA -0.448 54.521 54.840 0.215 0.000 0.831 189 L CB 1.812 43.962 42.059 0.152 0.000 1.253 189 L HN 0.223 nan 8.230 nan 0.000 0.406 190 S N 3.759 119.643 115.700 0.306 0.000 2.480 190 S HA 0.731 5.199 4.470 -0.003 0.000 0.286 190 S C -0.821 173.889 174.600 0.184 0.000 1.180 190 S CA -0.496 57.851 58.200 0.245 0.000 1.075 190 S CB 1.059 64.396 63.200 0.228 0.000 0.996 190 S HN 0.391 nan 8.310 nan 0.000 0.487 191 V N 5.495 125.502 119.914 0.156 0.000 2.487 191 V HA 0.511 4.629 4.120 -0.003 0.000 0.298 191 V C -0.314 175.776 176.094 -0.006 0.000 1.028 191 V CA -0.723 61.628 62.300 0.085 0.000 0.860 191 V CB 1.456 33.352 31.823 0.122 0.000 0.991 191 V HN 0.894 nan 8.190 nan 0.000 0.427 192 Q N 3.463 123.232 119.800 -0.052 0.000 2.325 192 Q HA 0.765 5.103 4.340 -0.003 0.000 0.270 192 Q C -1.040 174.851 176.000 -0.181 0.000 1.020 192 Q CA -0.420 55.310 55.803 -0.122 0.000 0.785 192 Q CB 2.080 30.826 28.738 0.013 0.000 1.259 192 Q HN 0.832 nan 8.270 nan 0.000 0.452 193 V N -0.620 119.075 119.914 -0.366 0.000 3.182 193 V HA 0.575 4.693 4.120 -0.003 0.000 0.308 193 V C -1.079 174.941 176.094 -0.124 0.000 1.240 193 V CA -1.057 61.108 62.300 -0.225 0.000 1.063 193 V CB 1.816 33.463 31.823 -0.294 0.000 1.076 193 V HN 0.832 nan 8.190 nan 0.000 0.446 194 H N 0.509 119.573 119.070 -0.010 0.000 2.487 194 H HA 0.438 4.991 4.556 -0.005 0.000 0.333 194 H C 0.395 175.784 175.328 0.102 0.000 1.114 194 H CA 0.184 56.308 56.048 0.128 0.000 1.310 194 H CB 1.330 31.288 29.762 0.328 0.000 1.462 194 H HN 0.949 nan 8.280 nan 0.000 0.516 195 H N 3.250 122.535 119.070 0.357 0.000 2.548 195 H HA 0.036 4.589 4.556 -0.004 0.000 0.268 195 H C 1.424 176.893 175.328 0.235 0.000 0.975 195 H CA 0.942 57.114 56.048 0.206 0.000 1.195 195 H CB 0.431 30.123 29.762 -0.115 0.000 1.397 195 H HN 0.745 nan 8.280 nan 0.000 0.572 196 A N 0.521 123.620 122.820 0.465 0.000 1.933 196 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 196 A C 2.414 180.090 177.584 0.153 0.000 1.175 196 A CA 2.037 54.205 52.037 0.217 0.000 0.628 196 A CB -0.449 18.398 19.000 -0.254 0.000 0.814 196 A HN 0.330 nan 8.150 nan 0.000 0.444 197 V N -5.986 113.886 119.914 -0.069 0.000 3.455 197 V HA 0.301 4.419 4.120 -0.003 0.000 0.250 197 V C 0.596 176.671 176.094 -0.032 0.000 1.230 197 V CA -0.112 62.128 62.300 -0.100 0.000 1.105 197 V CB -0.542 31.039 31.823 -0.404 0.000 0.850 197 V HN 0.350 nan 8.190 nan 0.000 0.461 198 C N 2.891 122.184 119.300 -0.013 0.000 2.547 198 C HA 0.817 5.276 4.460 -0.003 0.000 0.313 198 C C -0.184 174.796 174.990 -0.017 0.000 1.191 198 C CA -0.573 58.503 59.018 0.097 0.000 1.474 198 C CB 1.233 28.991 27.740 0.030 0.000 2.081 198 C HN 0.842 nan 8.230 nan 0.000 0.476 199 N N 0.854 119.592 118.700 0.063 0.000 2.815 199 N HA 0.490 5.229 4.740 -0.003 0.000 0.315 199 N C 0.995 176.543 175.510 0.063 0.000 1.320 199 N CA -0.144 52.791 53.050 -0.192 0.000 0.846 199 N CB 0.111 38.420 38.487 -0.297 0.000 1.344 199 N HN 0.576 nan 8.380 nan 0.000 0.593 200 G N -0.593 108.179 108.800 -0.046 0.000 2.450 200 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.220 200 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.220 200 G C 0.998 175.908 174.900 0.017 0.000 1.130 200 G CA 0.594 45.667 45.100 -0.044 0.000 0.760 200 G HN 0.544 nan 8.290 nan 0.000 0.557 201 F N 1.126 120.971 119.950 -0.175 0.000 2.075 201 F HA -0.087 4.438 4.527 -0.004 0.000 0.297 201 F C 2.707 178.426 175.800 -0.136 0.000 1.113 201 F CA 2.160 60.040 58.000 -0.200 0.000 1.218 201 F CB -0.238 38.579 39.000 -0.304 0.000 0.984 201 F HN 0.318 nan 8.300 nan 0.000 0.472 202 H N -1.016 117.920 119.070 -0.223 0.000 2.387 202 H HA -0.136 4.418 4.556 -0.004 0.000 0.299 202 H C 2.267 177.464 175.328 -0.218 0.000 1.090 202 H CA 1.385 57.241 56.048 -0.320 0.000 1.332 202 H CB -0.337 29.345 29.762 -0.135 0.000 1.386 202 H HN 0.204 nan 8.280 nan 0.000 0.516 203 V N 0.917 120.878 119.914 0.079 0.000 2.307 203 V HA -0.242 3.876 4.120 -0.003 0.000 0.245 203 V C 2.648 178.796 176.094 0.089 0.000 1.045 203 V CA 1.554 63.943 62.300 0.148 0.000 1.024 203 V CB -0.856 31.139 31.823 0.287 0.000 0.651 203 V HN 0.567 nan 8.190 nan 0.000 0.449 204 A N 0.171 122.979 122.820 -0.021 0.000 1.908 204 A HA -0.284 4.034 4.320 -0.003 0.000 0.218 204 A C 2.402 179.873 177.584 -0.189 0.000 1.181 204 A CA 2.209 54.199 52.037 -0.077 0.000 0.627 204 A CB -0.603 18.353 19.000 -0.073 0.000 0.818 204 A HN 0.504 nan 8.150 nan 0.000 0.445 205 R N -1.655 118.606 120.500 -0.399 0.000 2.115 205 R HA -0.140 4.199 4.340 -0.003 0.000 0.230 205 R C 1.919 178.014 176.300 -0.343 0.000 1.111 205 R CA 1.715 57.511 56.100 -0.508 0.000 0.976 205 R CB -0.417 29.344 30.300 -0.898 0.000 0.870 205 R HN 0.533 nan 8.270 nan 0.000 0.445 206 F N 0.915 120.663 119.950 -0.337 0.000 2.146 206 F HA -0.077 4.450 4.527 -0.001 0.000 0.298 206 F C 1.682 177.484 175.800 0.003 0.000 1.096 206 F CA 1.346 59.301 58.000 -0.074 0.000 1.275 206 F CB -0.158 38.816 39.000 -0.043 0.000 1.008 206 F HN -0.047 nan 8.300 nan 0.000 0.480 207 I N 0.542 120.905 120.570 -0.345 0.000 2.233 207 I HA -0.295 3.874 4.170 -0.003 0.000 0.243 207 I C 2.024 177.992 176.117 -0.248 0.000 1.093 207 I CA 1.074 62.162 61.300 -0.353 0.000 1.380 207 I CB -0.648 37.303 38.000 -0.082 0.000 1.067 207 I HN 0.147 nan 8.210 nan 0.000 0.413 208 N N 0.820 119.424 118.700 -0.160 0.000 2.120 208 N HA -0.221 4.518 4.740 -0.003 0.000 0.188 208 N C 1.944 177.395 175.510 -0.099 0.000 1.024 208 N CA 1.162 54.149 53.050 -0.105 0.000 0.852 208 N CB -0.462 37.978 38.487 -0.078 0.000 1.003 208 N HN 0.201 nan 8.380 nan 0.000 0.424 209 R N 1.196 121.643 120.500 -0.088 0.000 2.075 209 R HA 0.013 4.351 4.340 -0.003 0.000 0.232 209 R C 2.024 178.243 176.300 -0.134 0.000 1.126 209 R CA 0.718 56.805 56.100 -0.022 0.000 0.963 209 R CB -0.964 29.454 30.300 0.196 0.000 0.858 209 R HN 0.227 nan 8.270 nan 0.000 0.435 210 L N 0.573 121.614 121.223 -0.304 0.000 2.046 210 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 210 L C 2.174 178.931 176.870 -0.188 0.000 1.077 210 L CA 2.042 56.693 54.840 -0.316 0.000 0.747 210 L CB -0.854 40.863 42.059 -0.570 0.000 0.896 210 L HN 0.286 nan 8.230 nan 0.000 0.432 211 Q N 0.256 119.958 119.800 -0.162 0.000 2.096 211 Q HA -0.199 4.139 4.340 -0.003 0.000 0.204 211 Q C 2.186 178.145 176.000 -0.069 0.000 0.982 211 Q CA 2.652 58.398 55.803 -0.096 0.000 0.850 211 Q CB -0.465 28.226 28.738 -0.079 0.000 0.901 211 Q HN 0.654 nan 8.270 nan 0.000 0.422 212 E N 0.582 120.743 120.200 -0.065 0.000 2.038 212 E HA -0.169 4.179 4.350 -0.003 0.000 0.195 212 E C 1.984 178.558 176.600 -0.043 0.000 1.000 212 E CA 1.633 58.008 56.400 -0.042 0.000 0.803 212 E CB -1.158 nan 29.700 nan 0.000 0.750 212 E HN 0.519 nan 8.360 nan 0.000 0.448 213 L N -0.170 121.017 121.223 -0.061 0.000 2.083 213 L HA -0.171 4.167 4.340 -0.003 0.000 0.209 213 L C 2.863 179.704 176.870 -0.048 0.000 1.083 213 L CA 1.259 56.065 54.840 -0.057 0.000 0.752 213 L CB -0.461 41.548 42.059 -0.085 0.000 0.899 213 L HN 0.462 nan 8.230 nan 0.000 0.433 214 C N 0.064 119.329 119.300 -0.058 0.000 2.419 214 C HA -0.094 4.364 4.460 -0.003 0.000 0.281 214 C C 2.147 177.120 174.990 -0.028 0.000 1.336 214 C CA 0.555 59.546 59.018 -0.045 0.000 1.770 214 C CB -1.134 26.578 27.740 -0.047 0.000 1.929 214 C HN 0.554 nan 8.230 nan 0.000 0.509 215 N N 0.567 119.251 118.700 -0.027 0.000 2.322 215 N HA 0.093 4.831 4.740 -0.003 0.000 0.194 215 N C 0.166 175.669 175.510 -0.012 0.000 1.126 215 N CA 0.308 53.347 53.050 -0.019 0.000 0.845 215 N CB 0.201 38.676 38.487 -0.019 0.000 0.976 215 N HN 0.389 nan 8.380 nan 0.000 0.475 216 S N -0.577 115.116 115.700 -0.012 0.000 2.689 216 S HA 0.332 4.800 4.470 -0.003 0.000 0.306 216 S C 0.090 174.691 174.600 0.002 0.000 1.104 216 S CA -0.670 57.527 58.200 -0.005 0.000 0.973 216 S CB 2.126 65.322 63.200 -0.007 0.000 1.121 216 S HN -0.168 nan 8.310 nan 0.000 0.523 217 K N 1.273 121.677 120.400 0.007 0.000 2.319 217 K HA 0.235 4.553 4.320 -0.003 0.000 0.265 217 K C 1.329 177.936 176.600 0.012 0.000 1.000 217 K CA -0.096 56.199 56.287 0.013 0.000 0.943 217 K CB -0.095 32.414 32.500 0.016 0.000 0.950 217 K HN 0.533 nan 8.250 nan 0.000 0.485 218 L N 0.592 121.823 121.223 0.014 0.000 2.095 218 L HA 0.006 4.344 4.340 -0.003 0.000 0.204 218 L C 1.182 178.036 176.870 -0.027 0.000 1.080 218 L CA 1.345 56.169 54.840 -0.027 0.000 0.759 218 L CB -0.280 41.739 42.059 -0.066 0.000 0.914 218 L HN 0.739 nan 8.230 nan 0.000 0.439 219 K N 0.000 120.410 120.400 0.016 0.000 2.780 219 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 219 K CA 0.000 56.297 56.287 0.017 0.000 0.838 219 K CB 0.000 32.518 32.500 0.031 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543