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 1t2q_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLLEESGP GLVQPSQSLS ITcTVSGFSL TSYGVHWVRQ SPGKGLEWLG DATA SEQUENCE VIWSGGSTDY NAAFISRLSI SKDNSKSQVF FKMNSLQADD TAIYYcARNR DATA SEQUENCE GYSYAMDSWG QGTSVTVSSA KTTPPSVYPL APGSAXXXXS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSETVT DATA SEQUENCE cNVAHPASST KVDKKIVPRD C 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.411 56.400 0.018 0.000 0.976 1 E CB 0.000 29.710 29.700 0.016 0.000 0.812 2 V N 3.229 123.156 119.914 0.021 0.000 2.443 2 V HA 0.508 4.628 4.120 0.000 0.000 0.272 2 V C -1.264 174.855 176.094 0.042 0.000 1.002 2 V CA -0.165 62.147 62.300 0.021 0.000 0.840 2 V CB 0.459 32.290 31.823 0.014 0.000 1.042 2 V HN 0.547 nan 8.190 nan 0.000 0.446 3 Q N 5.948 125.780 119.800 0.053 0.000 2.283 3 Q HA 0.329 4.670 4.340 0.000 0.000 0.269 3 Q C -0.474 175.596 176.000 0.117 0.000 1.187 3 Q CA 0.450 56.330 55.803 0.128 0.000 0.922 3 Q CB 0.883 29.617 28.738 -0.006 0.000 1.323 3 Q HN 0.613 nan 8.270 nan 0.000 0.432 4 L N 4.146 125.450 121.223 0.135 0.000 2.362 4 L HA 0.596 4.936 4.340 0.000 0.000 0.271 4 L C -1.730 175.192 176.870 0.088 0.000 1.002 4 L CA -0.922 53.969 54.840 0.085 0.000 0.818 4 L CB 1.697 43.777 42.059 0.034 0.000 1.298 4 L HN 0.550 nan 8.230 nan 0.000 0.420 5 L N 4.060 125.326 121.223 0.071 0.000 2.408 5 L HA 0.566 4.906 4.340 0.000 0.000 0.268 5 L C -0.442 176.438 176.870 0.016 0.000 0.986 5 L CA -0.172 54.686 54.840 0.030 0.000 0.820 5 L CB 1.950 44.020 42.059 0.019 0.000 1.303 5 L HN 0.606 nan 8.230 nan 0.000 0.411 6 E N 1.716 121.913 120.200 -0.005 0.000 2.263 6 E HA 0.478 4.828 4.350 0.000 0.000 0.268 6 E C -1.326 175.287 176.600 0.022 0.000 0.884 6 E CA -0.672 55.737 56.400 0.015 0.000 0.766 6 E CB 1.564 31.273 29.700 0.015 0.000 1.196 6 E HN 0.569 nan 8.360 nan 0.000 0.416 7 E N 1.290 121.514 120.200 0.040 0.000 2.301 7 E HA 0.315 4.665 4.350 0.000 0.000 0.275 7 E C -0.983 175.664 176.600 0.078 0.000 1.030 7 E CA -0.368 56.082 56.400 0.084 0.000 0.852 7 E CB 1.798 31.557 29.700 0.097 0.000 1.060 7 E HN 0.183 nan 8.360 nan 0.000 0.401 8 S N 1.476 117.239 115.700 0.104 0.000 2.733 8 S HA 0.702 5.172 4.470 0.000 0.000 0.307 8 S C -0.479 174.167 174.600 0.076 0.000 1.127 8 S CA -0.428 57.819 58.200 0.078 0.000 1.097 8 S CB 0.273 63.522 63.200 0.082 0.000 1.003 8 S HN 0.588 nan 8.310 nan 0.000 0.477 9 G N 3.502 112.328 108.800 0.044 0.000 2.714 9 G HA2 0.654 4.615 3.960 0.000 0.000 0.292 9 G HA3 0.654 4.615 3.960 0.000 0.000 0.292 9 G C -1.573 173.334 174.900 0.011 0.000 1.308 9 G CA -1.230 43.881 45.100 0.018 0.000 0.964 9 G HN 0.529 nan 8.290 nan 0.000 0.484 10 P HA 0.094 nan 4.420 nan 0.000 0.222 10 P C 1.419 178.728 177.300 0.015 0.000 1.153 10 P CA 1.635 64.740 63.100 0.007 0.000 0.798 10 P CB 0.479 32.179 31.700 0.000 0.000 0.796 11 G N 0.446 109.253 108.800 0.013 0.000 4.365 11 G HA2 -0.256 3.704 3.960 0.000 0.000 0.214 11 G HA3 -0.256 3.704 3.960 0.000 0.000 0.214 11 G C -0.374 174.557 174.900 0.051 0.000 1.450 11 G CA 0.119 45.235 45.100 0.026 0.000 0.937 11 G HN 0.571 nan 8.290 nan 0.000 0.625 12 L N 1.412 122.674 121.223 0.065 0.000 2.322 12 L HA 0.853 5.193 4.340 0.000 0.000 0.281 12 L C -0.290 176.628 176.870 0.080 0.000 1.014 12 L CA -0.977 53.927 54.840 0.108 0.000 0.815 12 L CB 2.098 44.249 42.059 0.155 0.000 1.247 12 L HN 0.520 nan 8.230 nan 0.000 0.421 13 V N 4.374 124.336 119.914 0.081 0.000 2.789 13 V HA 0.480 4.600 4.120 0.000 0.000 0.311 13 V C -0.499 175.624 176.094 0.049 0.000 1.073 13 V CA -0.758 61.570 62.300 0.048 0.000 0.921 13 V CB 2.045 33.883 31.823 0.025 0.000 1.009 13 V HN 0.763 nan 8.190 nan 0.000 0.426 14 Q N 4.696 124.511 119.800 0.026 0.000 2.259 14 Q HA 0.359 4.699 4.340 0.000 0.000 0.249 14 Q C -2.420 173.584 176.000 0.006 0.000 0.914 14 Q CA -1.785 54.024 55.803 0.010 0.000 0.904 14 Q CB 1.550 30.285 28.738 -0.004 0.000 1.213 14 Q HN 0.450 nan 8.270 nan 0.000 0.428 15 P HA -0.153 nan 4.420 nan 0.000 0.266 15 P C 0.166 177.464 177.300 -0.005 0.000 1.195 15 P CA 0.809 63.911 63.100 0.003 0.000 0.768 15 P CB 0.992 32.689 31.700 -0.004 0.000 0.838 16 S N -0.202 115.497 115.700 -0.002 0.000 2.154 16 S HA -0.153 4.317 4.470 0.000 0.000 0.247 16 S C 0.498 175.090 174.600 -0.013 0.000 1.170 16 S CA 0.452 58.646 58.200 -0.010 0.000 1.419 16 S CB -1.758 61.433 63.200 -0.014 0.000 1.768 16 S HN 0.522 nan 8.310 nan 0.000 0.587 17 Q N 2.202 121.996 119.800 -0.010 0.000 2.189 17 Q HA 0.727 5.067 4.340 0.000 0.000 0.193 17 Q C 0.691 176.679 176.000 -0.020 0.000 1.034 17 Q CA 0.365 56.159 55.803 -0.016 0.000 1.062 17 Q CB 1.163 29.894 28.738 -0.012 0.000 1.118 17 Q HN 0.850 nan 8.270 nan 0.000 0.569 18 S N -0.354 115.328 115.700 -0.030 0.000 2.722 18 S HA 0.682 5.152 4.470 0.000 0.000 0.292 18 S C -0.694 173.882 174.600 -0.041 0.000 1.135 18 S CA -0.812 57.362 58.200 -0.044 0.000 1.003 18 S CB 1.118 64.281 63.200 -0.062 0.000 1.067 18 S HN 0.386 nan 8.310 nan 0.000 0.546 19 L N 1.316 122.508 121.223 -0.052 0.000 2.372 19 L HA 0.688 5.028 4.340 0.000 0.000 0.274 19 L C -1.046 175.808 176.870 -0.027 0.000 0.988 19 L CA -0.127 54.682 54.840 -0.050 0.000 0.833 19 L CB 1.634 43.645 42.059 -0.081 0.000 1.236 19 L HN 0.768 nan 8.230 nan 0.000 0.410 20 S N 6.353 122.042 115.700 -0.018 0.000 2.478 20 S HA 0.762 5.232 4.470 0.000 0.000 0.312 20 S C -0.474 174.150 174.600 0.040 0.000 1.094 20 S CA -0.372 57.835 58.200 0.012 0.000 1.081 20 S CB 0.965 64.157 63.200 -0.012 0.000 1.007 20 S HN 0.544 nan 8.310 nan 0.000 0.475 21 I N 2.152 122.772 120.570 0.084 0.000 2.582 21 I HA 0.377 4.547 4.170 0.000 0.000 0.292 21 I C -0.360 175.899 176.117 0.236 0.000 1.066 21 I CA -0.470 60.884 61.300 0.090 0.000 1.053 21 I CB 2.475 40.443 38.000 -0.054 0.000 1.241 21 I HN 0.394 nan 8.210 nan 0.000 0.421 22 T N 4.257 118.980 114.554 0.282 0.000 2.779 22 T HA 0.231 4.582 4.350 0.000 0.000 0.280 22 T C -0.854 174.013 174.700 0.277 0.000 0.987 22 T CA -0.307 61.994 62.100 0.334 0.000 0.966 22 T CB 1.166 70.225 68.868 0.318 0.000 0.933 22 T HN 0.637 nan 8.240 nan 0.000 0.442 23 c N 4.806 123.559 118.600 0.255 0.000 2.251 23 c HA 0.648 5.218 4.570 0.000 0.000 0.323 23 c C 0.388 174.457 174.090 -0.036 0.000 1.241 23 c CA -0.288 56.089 56.329 0.081 0.000 1.601 23 c CB -1.152 41.309 42.510 -0.082 0.000 2.251 23 c HN 0.897 nan 8.230 nan 0.000 0.488 24 T N 6.021 120.553 114.554 -0.036 0.000 2.767 24 T HA 0.538 4.888 4.350 0.000 0.000 0.284 24 T C 0.015 174.649 174.700 -0.109 0.000 0.973 24 T CA -0.308 61.748 62.100 -0.075 0.000 0.996 24 T CB 1.114 69.961 68.868 -0.035 0.000 0.927 24 T HN 0.953 nan 8.240 nan 0.000 0.456 25 V N 1.027 120.825 119.914 -0.194 0.000 2.919 25 V HA 1.026 5.147 4.120 0.000 0.000 0.316 25 V C -0.397 175.478 176.094 -0.366 0.000 1.077 25 V CA -0.903 61.214 62.300 -0.305 0.000 0.977 25 V CB 1.946 33.433 31.823 -0.560 0.000 1.039 25 V HN 0.996 nan 8.190 nan 0.000 0.441 26 S N 0.450 115.933 115.700 -0.361 0.000 2.550 26 S HA 0.835 5.306 4.470 0.000 0.000 0.270 26 S C 0.444 174.935 174.600 -0.183 0.000 1.145 26 S CA 0.172 58.216 58.200 -0.261 0.000 0.852 26 S CB 1.149 64.274 63.200 -0.124 0.000 1.119 26 S HN 2.763 nan 8.310 nan 0.000 0.465 27 G N 0.278 109.013 108.800 -0.109 0.000 2.194 27 G HA2 -0.049 3.911 3.960 0.000 0.000 0.236 27 G HA3 -0.049 3.911 3.960 0.000 0.000 0.236 27 G C -0.180 174.797 174.900 0.129 0.000 0.987 27 G CA 0.515 45.630 45.100 0.025 0.000 0.635 27 G HN 2.094 nan 8.290 nan 0.000 0.520 28 F N -0.895 119.019 119.950 -0.060 0.000 2.741 28 F HA 0.817 5.344 4.527 0.000 0.000 0.311 28 F C -0.542 175.268 175.800 0.017 0.000 1.149 28 F CA -0.878 57.100 58.000 -0.037 0.000 0.930 28 F CB 1.069 39.943 39.000 -0.211 0.000 1.312 28 F HN 0.395 nan 8.300 nan 0.000 0.450 29 S N 1.454 117.317 115.700 0.272 0.000 2.525 29 S HA 0.512 4.983 4.470 0.000 0.000 0.290 29 S C 0.599 175.373 174.600 0.289 0.000 1.152 29 S CA -0.805 57.476 58.200 0.135 0.000 1.072 29 S CB 1.028 64.301 63.200 0.123 0.000 1.027 29 S HN 0.814 nan 8.310 nan 0.000 0.500 30 L N 3.450 124.740 121.223 0.112 0.000 2.275 30 L HA -0.021 4.320 4.340 0.000 0.000 0.215 30 L C 2.608 179.568 176.870 0.149 0.000 1.119 30 L CA 1.360 56.298 54.840 0.163 0.000 0.790 30 L CB -0.792 41.294 42.059 0.045 0.000 0.919 30 L HN 0.880 nan 8.230 nan 0.000 0.443 31 T N -5.627 108.992 114.554 0.108 0.000 3.085 31 T HA -0.005 4.346 4.350 0.000 0.000 0.263 31 T C 1.669 176.397 174.700 0.046 0.000 1.127 31 T CA 0.983 63.125 62.100 0.071 0.000 1.103 31 T CB 0.148 69.043 68.868 0.046 0.000 0.921 31 T HN 0.142 nan 8.240 nan 0.000 0.510 32 S N -0.598 115.150 115.700 0.080 0.000 2.506 32 S HA 0.366 4.837 4.470 0.000 0.000 0.219 32 S C -0.648 173.747 174.600 -0.343 0.000 1.031 32 S CA -0.447 57.686 58.200 -0.113 0.000 0.911 32 S CB 0.177 63.328 63.200 -0.082 0.000 0.812 32 S HN 0.601 nan 8.310 nan 0.000 0.497 33 Y N 0.549 120.889 120.300 0.067 0.000 2.524 33 Y HA 0.637 5.187 4.550 0.000 0.000 0.347 33 Y C 0.625 176.559 175.900 0.057 0.000 1.005 33 Y CA -1.300 56.801 58.100 0.001 0.000 1.025 33 Y CB 0.901 39.271 38.460 -0.151 0.000 1.275 33 Y HN 0.069 nan 8.280 nan 0.000 0.460 34 G N 0.525 109.449 108.800 0.206 0.000 2.562 34 G HA2 0.517 4.478 3.960 0.000 0.000 0.275 34 G HA3 0.517 4.478 3.960 0.000 0.000 0.275 34 G C -1.387 173.489 174.900 -0.039 0.000 1.196 34 G CA -0.509 44.661 45.100 0.116 0.000 0.908 34 G HN 0.427 nan 8.290 nan 0.000 0.524 35 V N 1.817 121.616 119.914 -0.191 0.000 2.482 35 V HA 0.304 4.424 4.120 0.000 0.000 0.295 35 V C -0.561 175.312 176.094 -0.369 0.000 1.026 35 V CA -0.832 61.327 62.300 -0.234 0.000 0.856 35 V CB 1.234 32.963 31.823 -0.157 0.000 1.001 35 V HN 0.757 nan 8.190 nan 0.000 0.424 36 H N 2.326 121.213 119.070 -0.305 0.000 2.488 36 H HA 0.389 4.945 4.556 0.000 0.000 0.347 36 H C -1.329 173.741 175.328 -0.430 0.000 1.174 36 H CA -0.247 55.666 56.048 -0.226 0.000 1.307 36 H CB 1.720 31.430 29.762 -0.088 0.000 1.517 36 H HN 0.589 nan 8.280 nan 0.000 0.554 37 W N 0.887 122.148 121.300 -0.066 0.000 2.683 37 W HA 0.455 5.115 4.660 0.000 0.000 0.329 37 W C -1.000 175.437 176.519 -0.136 0.000 1.037 37 W CA -0.381 56.912 57.345 -0.086 0.000 1.232 37 W CB 1.542 31.008 29.460 0.010 0.000 1.390 37 W HN 0.144 nan 8.180 nan 0.000 0.465 38 V N 3.947 123.955 119.914 0.157 0.000 2.925 38 V HA 0.640 4.760 4.120 0.000 0.000 0.311 38 V C -0.348 175.863 176.094 0.194 0.000 1.104 38 V CA -1.361 61.035 62.300 0.160 0.000 0.954 38 V CB 2.124 34.071 31.823 0.207 0.000 1.022 38 V HN 0.576 nan 8.190 nan 0.000 0.427 39 R N 2.584 123.107 120.500 0.039 0.000 2.854 39 R HA 0.856 5.196 4.340 0.000 0.000 0.271 39 R C -1.139 175.166 176.300 0.008 0.000 0.994 39 R CA -0.901 55.095 56.100 -0.173 0.000 0.945 39 R CB 2.399 32.245 30.300 -0.756 0.000 1.194 39 R HN 0.668 nan 8.270 nan 0.000 0.476 40 Q N 1.583 121.380 119.800 -0.005 0.000 2.285 40 Q HA 0.402 4.743 4.340 0.000 0.000 0.269 40 Q C -1.754 174.260 176.000 0.024 0.000 1.030 40 Q CA -0.562 55.288 55.803 0.077 0.000 0.788 40 Q CB 2.222 31.085 28.738 0.208 0.000 1.266 40 Q HN 0.910 nan 8.270 nan 0.000 0.438 41 S N 2.375 118.100 115.700 0.042 0.000 2.595 41 S HA 0.615 5.085 4.470 0.000 0.000 0.281 41 S C -2.208 172.428 174.600 0.061 0.000 1.117 41 S CA -1.062 57.169 58.200 0.051 0.000 0.873 41 S CB 1.810 65.045 63.200 0.059 0.000 1.108 41 S HN 0.613 nan 8.310 nan 0.000 0.477 42 P HA 0.042 nan 4.420 nan 0.000 0.218 42 P C 1.447 178.783 177.300 0.059 0.000 1.149 42 P CA 1.573 64.709 63.100 0.059 0.000 0.817 42 P CB -0.503 31.234 31.700 0.061 0.000 0.785 43 G N 0.237 109.076 108.800 0.064 0.000 2.511 43 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 43 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 43 G C 1.386 176.327 174.900 0.068 0.000 1.133 43 G CA 0.344 45.481 45.100 0.063 0.000 0.792 43 G HN 0.331 nan 8.290 nan 0.000 0.539 44 K N -0.354 120.093 120.400 0.077 0.000 2.520 44 K HA 0.343 4.663 4.320 0.000 0.000 0.206 44 K C 1.239 177.893 176.600 0.091 0.000 1.122 44 K CA 0.100 56.441 56.287 0.090 0.000 1.045 44 K CB 1.657 34.227 32.500 0.117 0.000 0.932 44 K HN 0.304 nan 8.250 nan 0.000 0.571 45 G N 2.421 111.267 108.800 0.076 0.000 2.578 45 G HA2 -0.323 3.637 3.960 0.000 0.000 0.275 45 G HA3 -0.323 3.637 3.960 0.000 0.000 0.275 45 G C -0.310 174.643 174.900 0.088 0.000 1.271 45 G CA -0.452 44.692 45.100 0.072 0.000 0.941 45 G HN 0.152 nan 8.290 nan 0.000 0.564 46 L N 1.054 122.333 121.223 0.093 0.000 2.319 46 L HA 0.466 4.806 4.340 0.000 0.000 0.280 46 L C 0.589 177.552 176.870 0.155 0.000 1.099 46 L CA 0.122 55.037 54.840 0.125 0.000 0.828 46 L CB 0.865 42.995 42.059 0.118 0.000 1.150 46 L HN 0.554 nan 8.230 nan 0.000 0.442 47 E N 2.561 122.860 120.200 0.166 0.000 2.224 47 E HA 0.144 4.494 4.350 0.000 0.000 0.265 47 E C -1.527 175.204 176.600 0.219 0.000 0.878 47 E CA -0.739 55.781 56.400 0.201 0.000 0.759 47 E CB 2.104 31.915 29.700 0.185 0.000 1.164 47 E HN 0.430 nan 8.360 nan 0.000 0.414 48 W N 5.761 127.116 121.300 0.091 0.000 2.311 48 W HA 0.226 4.886 4.660 0.000 0.000 0.310 48 W C -0.363 176.195 176.519 0.064 0.000 1.274 48 W CA -0.196 57.198 57.345 0.081 0.000 1.215 48 W CB 0.466 29.978 29.460 0.086 0.000 1.227 48 W HN 0.609 nan 8.180 nan 0.000 0.523 49 L N 5.499 126.369 121.223 -0.588 0.000 2.316 49 L HA 0.514 4.854 4.340 0.000 0.000 0.207 49 L C 1.275 177.591 176.870 -0.922 0.000 1.070 49 L CA 0.595 55.043 54.840 -0.653 0.000 0.820 49 L CB -0.663 41.190 42.059 -0.345 0.000 0.992 49 L HN 0.649 nan 8.230 nan 0.000 0.466 50 G N -0.844 107.127 108.800 -1.383 0.000 2.320 50 G HA2 0.406 4.366 3.960 0.000 0.000 0.296 50 G HA3 0.406 4.366 3.960 0.000 0.000 0.296 50 G C -2.184 172.371 174.900 -0.575 0.000 1.306 50 G CA -0.019 44.401 45.100 -1.134 0.000 0.836 50 G HN -0.199 nan 8.290 nan 0.000 0.517 51 V N -0.487 119.188 119.914 -0.399 0.000 3.147 51 V HA 0.783 4.903 4.120 0.000 0.000 0.299 51 V C -1.618 174.107 176.094 -0.615 0.000 1.302 51 V CA -0.780 61.240 62.300 -0.466 0.000 1.015 51 V CB 1.956 33.302 31.823 -0.796 0.000 1.086 51 V HN 1.231 nan 8.190 nan 0.000 0.437 52 I N 5.358 125.646 120.570 -0.470 0.000 2.411 52 I HA 0.513 4.683 4.170 0.000 0.000 0.284 52 I C -0.494 175.469 176.117 -0.256 0.000 1.012 52 I CA -0.396 60.717 61.300 -0.311 0.000 1.119 52 I CB 0.777 38.735 38.000 -0.069 0.000 1.261 52 I HN 0.804 nan 8.210 nan 0.000 0.448 53 W N 4.878 126.175 121.300 -0.006 0.000 2.079 53 W HA 0.107 4.767 4.660 0.000 0.000 0.354 53 W C 1.949 178.476 176.519 0.014 0.000 1.302 53 W CA 0.048 57.395 57.345 0.004 0.000 1.281 53 W CB 0.357 29.839 29.460 0.037 0.000 1.165 53 W HN 0.646 nan 8.180 nan 0.000 0.603 54 S N 0.050 115.924 115.700 0.291 0.000 2.387 54 S HA -0.191 4.280 4.470 0.000 0.000 0.230 54 S C 1.804 176.483 174.600 0.131 0.000 1.035 54 S CA 1.310 59.604 58.200 0.156 0.000 1.014 54 S CB -1.163 62.078 63.200 0.068 0.000 0.836 54 S HN 0.756 nan 8.310 nan 0.000 0.466 55 G N 0.286 109.179 108.800 0.155 0.000 2.679 55 G HA2 0.378 4.338 3.960 0.000 0.000 0.212 55 G HA3 0.378 4.338 3.960 0.000 0.000 0.212 55 G C 1.115 176.088 174.900 0.122 0.000 1.137 55 G CA 0.175 45.345 45.100 0.116 0.000 0.787 55 G HN 1.446 nan 8.290 nan 0.000 0.534 56 G N -0.631 108.259 108.800 0.149 0.000 2.232 56 G HA2 -0.213 3.748 3.960 0.000 0.000 0.226 56 G HA3 -0.213 3.748 3.960 0.000 0.000 0.226 56 G C 0.759 175.734 174.900 0.125 0.000 0.996 56 G CA 0.676 45.847 45.100 0.118 0.000 0.626 56 G HN 1.440 nan 8.290 nan 0.000 0.509 57 S N 0.399 116.208 115.700 0.181 0.000 2.614 57 S HA 0.729 5.199 4.470 0.000 0.000 0.265 57 S C 0.310 175.002 174.600 0.154 0.000 1.303 57 S CA 0.825 59.135 58.200 0.184 0.000 1.000 57 S CB 1.800 65.138 63.200 0.230 0.000 0.935 57 S HN 1.625 nan 8.310 nan 0.000 0.551 58 T N -1.433 113.145 114.554 0.040 0.000 2.926 58 T HA 0.697 5.048 4.350 0.000 0.000 0.289 58 T C -1.546 173.039 174.700 -0.193 0.000 1.054 58 T CA -0.870 61.093 62.100 -0.228 0.000 1.015 58 T CB 1.687 70.282 68.868 -0.454 0.000 1.167 58 T HN 0.622 nan 8.240 nan 0.000 0.526 59 D N 0.046 120.207 120.400 -0.398 0.000 2.934 59 D HA 0.438 5.079 4.640 0.000 0.000 0.230 59 D C -1.550 174.578 176.300 -0.286 0.000 1.204 59 D CA -0.181 53.772 54.000 -0.078 0.000 0.873 59 D CB 2.204 43.204 40.800 0.334 0.000 1.645 59 D HN 0.556 nan 8.370 nan 0.000 0.502 60 Y N 0.271 120.670 120.300 0.165 0.000 2.536 60 Y HA 0.254 4.804 4.550 0.000 0.000 0.347 60 Y C 0.703 176.708 175.900 0.174 0.000 1.000 60 Y CA -1.087 57.019 58.100 0.011 0.000 1.051 60 Y CB 1.204 39.668 38.460 0.006 0.000 1.259 60 Y HN 0.169 nan 8.280 nan 0.000 0.468 61 N N 1.322 120.176 118.700 0.257 0.000 2.431 61 N HA 0.081 4.821 4.740 0.000 0.000 0.265 61 N C 0.778 176.529 175.510 0.401 0.000 1.184 61 N CA 0.537 53.859 53.050 0.453 0.000 0.943 61 N CB 1.514 40.268 38.487 0.444 0.000 1.080 61 N HN 0.929 nan 8.380 nan 0.000 0.477 62 A N 4.226 127.242 122.820 0.326 0.000 2.042 62 A HA -0.181 4.139 4.320 0.000 0.000 0.222 62 A C 1.954 179.621 177.584 0.139 0.000 1.167 62 A CA 2.018 54.181 52.037 0.211 0.000 0.649 62 A CB -0.641 18.459 19.000 0.167 0.000 0.809 62 A HN 0.789 nan 8.150 nan 0.000 0.457 63 A N -2.435 120.472 122.820 0.145 0.000 2.168 63 A HA 0.286 4.606 4.320 0.000 0.000 0.215 63 A C 1.461 178.863 177.584 -0.303 0.000 1.152 63 A CA 1.035 53.020 52.037 -0.087 0.000 0.716 63 A CB -0.444 18.461 19.000 -0.158 0.000 0.794 63 A HN 0.525 nan 8.150 nan 0.000 0.465 64 F N -2.423 117.545 119.950 0.030 0.000 2.784 64 F HA 0.303 4.831 4.527 0.000 0.000 0.323 64 F C 1.500 177.232 175.800 -0.114 0.000 1.085 64 F CA -0.361 57.625 58.000 -0.024 0.000 1.196 64 F CB 0.062 39.058 39.000 -0.008 0.000 1.053 64 F HN 0.149 nan 8.300 nan 0.000 0.578 65 I N 0.636 121.247 120.570 0.069 0.000 2.300 65 I HA -0.364 3.806 4.170 0.000 0.000 0.252 65 I C 2.434 178.452 176.117 -0.166 0.000 1.119 65 I CA 1.875 63.104 61.300 -0.118 0.000 1.384 65 I CB 0.005 38.005 38.000 -0.000 0.000 1.062 65 I HN 0.242 nan 8.210 nan 0.000 0.426 66 S N 1.061 116.708 115.700 -0.089 0.000 2.474 66 S HA -0.155 4.315 4.470 0.000 0.000 0.235 66 S C 1.643 176.177 174.600 -0.111 0.000 0.997 66 S CA 0.833 58.978 58.200 -0.091 0.000 0.949 66 S CB -0.244 62.918 63.200 -0.063 0.000 0.766 66 S HN 0.757 nan 8.310 nan 0.000 0.517 67 R N -0.691 119.736 120.500 -0.121 0.000 2.549 67 R HA 0.486 4.826 4.340 0.000 0.000 0.399 67 R C -0.600 175.579 176.300 -0.203 0.000 0.964 67 R CA -0.545 55.478 56.100 -0.129 0.000 1.173 67 R CB -0.244 30.016 30.300 -0.067 0.000 1.535 67 R HN 0.356 nan 8.270 nan 0.000 0.551 68 L N 1.000 122.041 121.223 -0.303 0.000 2.329 68 L HA 0.632 4.973 4.340 0.000 0.000 0.279 68 L C -1.109 175.398 176.870 -0.604 0.000 1.014 68 L CA -0.385 54.177 54.840 -0.464 0.000 0.814 68 L CB 2.265 44.087 42.059 -0.395 0.000 1.257 68 L HN 0.133 nan 8.230 nan 0.000 0.424 69 S N 5.230 120.627 115.700 -0.505 0.000 2.614 69 S HA 0.743 5.213 4.470 0.000 0.000 0.288 69 S C -1.074 173.417 174.600 -0.181 0.000 1.137 69 S CA -0.524 57.504 58.200 -0.287 0.000 0.992 69 S CB 0.587 63.656 63.200 -0.219 0.000 1.026 69 S HN 0.531 nan 8.310 nan 0.000 0.486 70 I N 4.015 124.650 120.570 0.109 0.000 2.465 70 I HA 0.572 4.742 4.170 0.000 0.000 0.291 70 I C -0.032 176.162 176.117 0.127 0.000 1.014 70 I CA -0.358 60.981 61.300 0.066 0.000 1.093 70 I CB 2.246 40.294 38.000 0.080 0.000 1.267 70 I HN 0.749 nan 8.210 nan 0.000 0.431 71 S N 5.208 121.011 115.700 0.171 0.000 2.705 71 S HA 0.849 5.319 4.470 0.000 0.000 0.280 71 S C -1.088 173.643 174.600 0.218 0.000 1.174 71 S CA -0.883 57.439 58.200 0.203 0.000 0.823 71 S CB 2.702 66.043 63.200 0.234 0.000 1.162 71 S HN 0.726 nan 8.310 nan 0.000 0.487 72 K N -0.506 120.010 120.400 0.194 0.000 2.578 72 K HA 0.622 4.942 4.320 0.000 0.000 0.287 72 K C -2.366 174.309 176.600 0.125 0.000 1.010 72 K CA -0.761 55.553 56.287 0.045 0.000 0.889 72 K CB 1.687 34.182 32.500 -0.008 0.000 1.514 72 K HN 0.494 nan 8.250 nan 0.000 0.424 73 D N 0.889 121.309 120.400 0.034 0.000 2.389 73 D HA 0.234 4.874 4.640 0.000 0.000 0.256 73 D C -0.316 175.995 176.300 0.017 0.000 1.239 73 D CA -0.410 53.651 54.000 0.101 0.000 0.925 73 D CB 1.017 41.944 40.800 0.212 0.000 1.145 73 D HN 0.604 nan 8.370 nan 0.000 0.542 74 N N 1.196 119.911 118.700 0.025 0.000 2.104 74 N HA -0.195 4.546 4.740 0.000 0.000 0.190 74 N C 1.827 177.335 175.510 -0.003 0.000 1.024 74 N CA 1.559 54.614 53.050 0.008 0.000 0.853 74 N CB -0.089 38.414 38.487 0.026 0.000 1.008 74 N HN 0.534 nan 8.380 nan 0.000 0.424 75 S N 0.739 116.448 115.700 0.015 0.000 2.382 75 S HA -0.063 4.407 4.470 0.000 0.000 0.228 75 S C 1.546 176.146 174.600 -0.000 0.000 1.027 75 S CA 0.953 59.159 58.200 0.010 0.000 0.991 75 S CB -0.187 63.028 63.200 0.023 0.000 0.823 75 S HN 0.282 nan 8.310 nan 0.000 0.469 76 K N 0.844 121.248 120.400 0.007 0.000 2.404 76 K HA 0.298 4.619 4.320 0.000 0.000 0.194 76 K C 0.030 176.600 176.600 -0.050 0.000 1.023 76 K CA 0.365 56.653 56.287 0.001 0.000 1.094 76 K CB 0.125 32.657 32.500 0.055 0.000 0.841 76 K HN 0.285 nan 8.250 nan 0.000 0.523 77 S N 1.664 117.313 115.700 -0.084 0.000 3.581 77 S HA -0.186 4.284 4.470 0.000 0.000 0.354 77 S C -0.531 173.963 174.600 -0.178 0.000 1.059 77 S CA 0.841 58.950 58.200 -0.151 0.000 1.060 77 S CB -1.143 61.947 63.200 -0.184 0.000 0.908 77 S HN 0.454 nan 8.310 nan 0.000 0.475 78 Q N -0.301 119.374 119.800 -0.209 0.000 2.353 78 Q HA 0.663 5.004 4.340 0.000 0.000 0.268 78 Q C -0.680 174.956 176.000 -0.608 0.000 1.045 78 Q CA -0.754 54.829 55.803 -0.366 0.000 0.811 78 Q CB 2.385 30.904 28.738 -0.365 0.000 1.305 78 Q HN 0.204 nan 8.270 nan 0.000 0.447 79 V N 3.025 122.650 119.914 -0.482 0.000 2.495 79 V HA 0.493 4.613 4.120 0.000 0.000 0.298 79 V C -1.059 174.905 176.094 -0.217 0.000 1.031 79 V CA -0.626 61.501 62.300 -0.289 0.000 0.871 79 V CB 0.905 32.768 31.823 0.066 0.000 0.988 79 V HN 0.557 nan 8.190 nan 0.000 0.432 80 F N 4.729 124.827 119.950 0.247 0.000 2.436 80 F HA 0.600 5.127 4.527 0.000 0.000 0.340 80 F C -0.383 175.418 175.800 0.001 0.000 1.113 80 F CA -1.000 57.084 58.000 0.141 0.000 1.022 80 F CB 1.360 40.393 39.000 0.056 0.000 1.128 80 F HN 0.424 nan 8.300 nan 0.000 0.466 81 F N 4.090 123.899 119.950 -0.234 0.000 2.482 81 F HA 0.619 5.147 4.527 0.000 0.000 0.331 81 F C -0.817 174.755 175.800 -0.380 0.000 1.115 81 F CA -0.648 56.938 58.000 -0.689 0.000 0.955 81 F CB 1.161 39.110 39.000 -1.751 0.000 1.136 81 F HN 0.431 nan 8.300 nan 0.000 0.452 82 K N 8.116 128.082 120.400 -0.724 0.000 2.581 82 K HA 0.411 4.731 4.320 0.000 0.000 0.249 82 K C -1.922 174.293 176.600 -0.641 0.000 0.966 82 K CA -0.753 55.250 56.287 -0.474 0.000 0.811 82 K CB 1.821 34.170 32.500 -0.251 0.000 1.223 82 K HN 0.920 nan 8.250 nan 0.000 0.438 83 M N 4.369 123.691 119.600 -0.463 0.000 2.321 83 M HA 0.414 4.894 4.480 0.000 0.000 0.315 83 M C -1.209 175.004 176.300 -0.144 0.000 1.052 83 M CA -0.571 54.535 55.300 -0.323 0.000 0.936 83 M CB 1.319 33.793 32.600 -0.210 0.000 1.639 83 M HN 0.545 nan 8.290 nan 0.000 0.433 84 N N 1.248 119.877 118.700 -0.118 0.000 2.491 84 N HA 0.401 5.141 4.740 0.000 0.000 0.279 84 N C -0.531 174.959 175.510 -0.035 0.000 1.236 84 N CA -0.267 52.739 53.050 -0.074 0.000 0.982 84 N CB 1.169 39.606 38.487 -0.082 0.000 1.194 84 N HN 0.830 nan 8.380 nan 0.000 0.582 85 S N -0.428 115.255 115.700 -0.029 0.000 3.550 85 S HA -0.178 4.292 4.470 0.000 0.000 0.372 85 S C 0.231 174.836 174.600 0.008 0.000 0.966 85 S CA 0.133 58.325 58.200 -0.014 0.000 1.229 85 S CB -1.740 61.447 63.200 -0.021 0.000 0.917 85 S HN 0.353 nan 8.310 nan 0.000 0.496 86 L N 1.261 122.494 121.223 0.017 0.000 2.483 86 L HA 0.213 4.553 4.340 0.000 0.000 0.276 86 L C 1.001 177.897 176.870 0.043 0.000 1.213 86 L CA 0.443 55.311 54.840 0.047 0.000 0.843 86 L CB 0.272 42.358 42.059 0.044 0.000 1.107 86 L HN 0.564 nan 8.230 nan 0.000 0.487 87 Q N 2.154 121.993 119.800 0.065 0.000 2.528 87 Q HA 0.592 4.933 4.340 0.000 0.000 0.289 87 Q C 0.376 176.417 176.000 0.069 0.000 1.091 87 Q CA -0.433 55.400 55.803 0.050 0.000 0.797 87 Q CB 1.678 30.440 28.738 0.040 0.000 1.466 87 Q HN 0.550 nan 8.270 nan 0.000 0.436 88 A N 1.533 124.383 122.820 0.050 0.000 1.884 88 A HA -0.289 4.031 4.320 0.000 0.000 0.219 88 A C 1.385 179.022 177.584 0.088 0.000 1.197 88 A CA 2.449 54.521 52.037 0.059 0.000 0.637 88 A CB -1.212 17.806 19.000 0.031 0.000 0.827 88 A HN 0.949 nan 8.150 nan 0.000 0.450 89 D N -0.634 119.817 120.400 0.085 0.000 2.358 89 D HA -0.030 4.610 4.640 0.000 0.000 0.241 89 D C 0.297 176.688 176.300 0.152 0.000 1.094 89 D CA 0.703 54.766 54.000 0.105 0.000 0.907 89 D CB -0.398 40.452 40.800 0.084 0.000 0.893 89 D HN 0.371 nan 8.370 nan 0.000 0.528 90 D N -0.179 120.330 120.400 0.181 0.000 2.339 90 D HA -0.002 4.638 4.640 0.000 0.000 0.217 90 D C -0.028 176.454 176.300 0.304 0.000 1.050 90 D CA 0.258 54.423 54.000 0.275 0.000 0.856 90 D CB 0.130 41.094 40.800 0.274 0.000 0.922 90 D HN 0.105 nan 8.370 nan 0.000 0.518 91 T N 1.460 116.143 114.554 0.216 0.000 2.817 91 T HA 0.464 4.814 4.350 0.000 0.000 0.295 91 T C 0.244 175.057 174.700 0.187 0.000 0.958 91 T CA 0.054 62.280 62.100 0.211 0.000 1.157 91 T CB 0.944 69.915 68.868 0.172 0.000 0.898 91 T HN 0.158 nan 8.240 nan 0.000 0.536 92 A N 3.720 126.666 122.820 0.211 0.000 2.415 92 A HA 0.593 4.913 4.320 0.000 0.000 0.294 92 A C -1.600 176.015 177.584 0.052 0.000 1.019 92 A CA -0.932 51.141 52.037 0.060 0.000 0.603 92 A CB 0.583 19.515 19.000 -0.112 0.000 1.382 92 A HN 0.688 nan 8.150 nan 0.000 0.483 93 I N 0.987 121.499 120.570 -0.097 0.000 2.331 93 I HA 0.414 4.584 4.170 0.000 0.000 0.292 93 I C -1.233 174.675 176.117 -0.349 0.000 0.998 93 I CA -0.289 60.909 61.300 -0.171 0.000 1.267 93 I CB 0.926 38.771 38.000 -0.258 0.000 1.386 93 I HN 0.537 nan 8.210 nan 0.000 0.476 94 Y N 5.906 126.046 120.300 -0.266 0.000 2.330 94 Y HA 0.490 5.041 4.550 0.001 0.000 0.336 94 Y C -0.590 175.194 175.900 -0.193 0.000 1.036 94 Y CA -0.448 57.550 58.100 -0.172 0.000 1.125 94 Y CB 1.024 39.361 38.460 -0.206 0.000 1.194 94 Y HN 0.330 nan 8.280 nan 0.000 0.469 95 Y N 1.303 121.698 120.300 0.158 0.000 2.524 95 Y HA 0.603 5.153 4.550 0.000 0.000 0.344 95 Y C -0.123 175.660 175.900 -0.196 0.000 1.012 95 Y CA -1.460 56.686 58.100 0.077 0.000 1.068 95 Y CB 1.490 40.093 38.460 0.238 0.000 1.249 95 Y HN 0.682 nan 8.280 nan 0.000 0.468 96 c N 0.551 118.968 118.600 -0.306 0.000 2.435 96 c HA 1.029 5.599 4.570 0.000 0.000 0.333 96 c C -0.220 173.577 174.090 -0.490 0.000 1.202 96 c CA -0.837 54.968 56.329 -0.873 0.000 1.830 96 c CB 0.351 42.063 42.510 -1.330 0.000 2.326 96 c HN 1.039 nan 8.230 nan 0.000 0.507 97 A N 2.647 125.127 122.820 -0.568 0.000 2.520 97 A HA 0.779 5.099 4.320 0.000 0.000 0.298 97 A C -0.590 176.759 177.584 -0.392 0.000 1.051 97 A CA -0.606 51.071 52.037 -0.600 0.000 0.690 97 A CB 1.030 19.238 19.000 -1.320 0.000 1.281 97 A HN 1.050 nan 8.150 nan 0.000 0.402 98 R N 1.168 121.463 120.500 -0.341 0.000 2.491 98 R HA 0.168 4.509 4.340 0.000 0.000 0.283 98 R C -0.247 175.960 176.300 -0.154 0.000 1.072 98 R CA -0.158 55.759 56.100 -0.304 0.000 1.048 98 R CB 0.319 30.243 30.300 -0.628 0.000 0.983 98 R HN 0.785 nan 8.270 nan 0.000 0.450 99 N N 1.732 120.435 118.700 0.004 0.000 2.444 99 N HA 0.014 4.754 4.740 0.000 0.000 0.271 99 N C -0.622 174.929 175.510 0.068 0.000 1.069 99 N CA -0.252 52.900 53.050 0.169 0.000 0.965 99 N CB 0.871 39.508 38.487 0.249 0.000 1.092 99 N HN 0.449 nan 8.380 nan 0.000 0.476 100 R N 3.741 124.252 120.500 0.017 0.000 3.710 100 R HA 0.192 4.532 4.340 0.000 0.000 0.201 100 R C 1.037 177.282 176.300 -0.092 0.000 1.641 100 R CA 0.502 56.599 56.100 -0.005 0.000 1.390 100 R CB -1.047 29.237 30.300 -0.025 0.000 1.341 100 R HN 0.916 nan 8.270 nan 0.000 0.728 101 G N 2.097 110.816 108.800 -0.135 0.000 2.698 101 G HA2 -0.393 3.567 3.960 0.000 0.000 0.346 101 G HA3 -0.393 3.567 3.960 0.000 0.000 0.346 101 G C 0.483 175.049 174.900 -0.557 0.000 1.287 101 G CA 0.854 45.710 45.100 -0.408 0.000 0.990 101 G HN 0.738 nan 8.290 nan 0.000 0.545 102 Y N 1.425 121.499 120.300 -0.376 0.000 2.553 102 Y HA 0.225 4.775 4.550 0.000 0.000 0.303 102 Y C 2.858 178.655 175.900 -0.173 0.000 1.194 102 Y CA 0.309 58.211 58.100 -0.330 0.000 1.305 102 Y CB 0.266 38.676 38.460 -0.084 0.000 1.045 102 Y HN 0.246 nan 8.280 nan 0.000 0.514 103 S N -1.548 114.107 115.700 -0.075 0.000 2.503 103 S HA -0.026 4.445 4.470 0.000 0.000 0.215 103 S C -0.243 174.441 174.600 0.140 0.000 1.003 103 S CA -0.227 58.010 58.200 0.062 0.000 0.910 103 S CB -0.189 63.028 63.200 0.027 0.000 0.790 103 S HN 0.539 nan 8.310 nan 0.000 0.514 104 Y N 0.485 120.865 120.300 0.133 0.000 3.078 104 Y HA -0.244 4.306 4.550 0.000 0.000 0.202 104 Y C 0.251 176.206 175.900 0.090 0.000 1.322 104 Y CA 0.292 58.496 58.100 0.174 0.000 1.118 104 Y CB -2.007 36.534 38.460 0.135 0.000 1.343 104 Y HN 0.324 nan 8.280 nan 0.000 0.499 105 A N 0.321 123.199 122.820 0.098 0.000 2.449 105 A HA 0.852 5.172 4.320 0.000 0.000 0.302 105 A C -0.385 177.175 177.584 -0.039 0.000 1.048 105 A CA -1.084 50.963 52.037 0.018 0.000 0.708 105 A CB 0.879 19.900 19.000 0.036 0.000 1.274 105 A HN 0.183 nan 8.150 nan 0.000 0.410 106 M N 2.562 122.081 119.600 -0.135 0.000 2.184 106 M HA 0.203 4.684 4.480 0.000 0.000 0.351 106 M C 0.581 176.852 176.300 -0.048 0.000 1.395 106 M CA 0.150 55.298 55.300 -0.253 0.000 1.117 106 M CB 0.590 32.798 32.600 -0.653 0.000 1.708 106 M HN 0.773 nan 8.290 nan 0.000 0.468 107 D N -0.942 119.404 120.400 -0.089 0.000 2.455 107 D HA 0.092 4.732 4.640 0.000 0.000 0.228 107 D C -0.391 175.941 176.300 0.053 0.000 1.070 107 D CA 0.162 54.166 54.000 0.007 0.000 0.881 107 D CB 0.352 41.119 40.800 -0.055 0.000 1.087 107 D HN 0.377 nan 8.370 nan 0.000 0.498 108 S N 0.062 115.725 115.700 -0.060 0.000 2.552 108 S HA 0.484 4.954 4.470 0.000 0.000 0.314 108 S C -1.419 173.190 174.600 0.016 0.000 1.099 108 S CA -0.797 57.410 58.200 0.011 0.000 1.070 108 S CB 0.930 64.061 63.200 -0.116 0.000 0.998 108 S HN 0.154 nan 8.310 nan 0.000 0.474 109 W N 1.458 122.703 121.300 -0.091 0.000 2.627 109 W HA 0.685 5.346 4.660 0.000 0.000 0.339 109 W C 0.756 177.267 176.519 -0.014 0.000 1.058 109 W CA -0.643 56.654 57.345 -0.080 0.000 1.223 109 W CB 0.693 30.064 29.460 -0.147 0.000 1.389 109 W HN 0.783 nan 8.180 nan 0.000 0.541 110 G N 0.368 109.323 108.800 0.258 0.000 2.616 110 G HA2 0.129 4.089 3.960 0.000 0.000 0.268 110 G HA3 0.129 4.089 3.960 0.000 0.000 0.268 110 G C 0.252 175.334 174.900 0.304 0.000 1.213 110 G CA -0.452 44.764 45.100 0.195 0.000 0.926 110 G HN 0.620 nan 8.290 nan 0.000 0.523 111 Q N -0.475 119.443 119.800 0.196 0.000 2.435 111 Q HA 0.216 4.556 4.340 0.000 0.000 0.207 111 Q C 1.270 177.378 176.000 0.180 0.000 0.956 111 Q CA 0.618 56.535 55.803 0.191 0.000 0.917 111 Q CB 0.061 28.855 28.738 0.093 0.000 0.997 111 Q HN 1.011 nan 8.270 nan 0.000 0.497 112 G N 0.659 109.518 108.800 0.098 0.000 2.705 112 G HA2 -0.203 3.758 3.960 0.000 0.000 0.686 112 G HA3 -0.203 3.758 3.960 0.000 0.000 0.686 112 G C -0.695 174.111 174.900 -0.156 0.000 1.285 112 G CA -0.232 44.705 45.100 -0.271 0.000 0.800 112 G HN 0.073 nan 8.290 nan 0.000 0.611 113 T N -0.250 114.225 114.554 -0.132 0.000 2.812 113 T HA 0.648 4.999 4.350 0.000 0.000 0.282 113 T C 0.415 175.106 174.700 -0.014 0.000 0.990 113 T CA 0.643 62.720 62.100 -0.039 0.000 0.960 113 T CB 1.314 70.189 68.868 0.011 0.000 0.948 113 T HN 1.649 nan 8.240 nan 0.000 0.438 114 S N 3.638 119.333 115.700 -0.008 0.000 2.505 114 S HA 0.546 5.016 4.470 0.000 0.000 0.276 114 S C -0.424 174.218 174.600 0.070 0.000 1.274 114 S CA -0.485 57.732 58.200 0.029 0.000 1.053 114 S CB 0.012 63.217 63.200 0.008 0.000 0.919 114 S HN 0.599 nan 8.310 nan 0.000 0.490 115 V N 5.348 125.346 119.914 0.141 0.000 2.487 115 V HA 0.456 4.576 4.120 0.000 0.000 0.298 115 V C -0.018 176.170 176.094 0.157 0.000 1.028 115 V CA -0.692 61.682 62.300 0.123 0.000 0.860 115 V CB 2.007 33.876 31.823 0.076 0.000 0.991 115 V HN 0.907 nan 8.190 nan 0.000 0.427 116 T N 4.228 118.866 114.554 0.140 0.000 2.786 116 T HA 0.483 4.833 4.350 0.000 0.000 0.283 116 T C -0.337 174.470 174.700 0.178 0.000 0.992 116 T CA -0.339 61.872 62.100 0.185 0.000 0.954 116 T CB 1.535 70.535 68.868 0.221 0.000 0.934 116 T HN 0.334 nan 8.240 nan 0.000 0.440 117 V N 3.692 123.705 119.914 0.165 0.000 2.318 117 V HA 0.694 4.814 4.120 0.000 0.000 0.271 117 V C 0.155 176.312 176.094 0.104 0.000 1.030 117 V CA -0.254 62.118 62.300 0.119 0.000 0.844 117 V CB 0.863 32.748 31.823 0.103 0.000 1.015 117 V HN 0.921 nan 8.190 nan 0.000 0.460 118 S N 2.951 118.700 115.700 0.082 0.000 2.547 118 S HA 0.410 4.880 4.470 0.000 0.000 0.270 118 S C 0.544 175.087 174.600 -0.095 0.000 1.150 118 S CA 0.112 58.301 58.200 -0.018 0.000 0.850 118 S CB 2.198 65.395 63.200 -0.005 0.000 1.118 118 S HN 0.825 nan 8.310 nan 0.000 0.461 119 S N 1.968 117.567 115.700 -0.169 0.000 2.540 119 S HA 0.517 4.988 4.470 0.000 0.000 0.218 119 S C 0.813 175.260 174.600 -0.255 0.000 0.977 119 S CA 0.160 58.267 58.200 -0.155 0.000 0.918 119 S CB -0.044 63.089 63.200 -0.111 0.000 0.806 119 S HN 1.122 nan 8.310 nan 0.000 0.496 120 A N 1.528 124.045 122.820 -0.504 0.000 2.406 120 A HA 0.616 4.936 4.320 0.000 0.000 0.243 120 A C 0.441 177.724 177.584 -0.501 0.000 1.082 120 A CA 0.025 51.652 52.037 -0.683 0.000 0.786 120 A CB -0.021 18.189 19.000 -1.317 0.000 1.029 120 A HN 0.773 nan 8.150 nan 0.000 0.495 121 K N 0.479 120.743 120.400 -0.227 0.000 2.166 121 K HA 0.640 4.960 4.320 0.000 0.000 0.245 121 K C 0.154 176.881 176.600 0.211 0.000 0.967 121 K CA -0.206 56.090 56.287 0.015 0.000 0.863 121 K CB 0.329 32.838 32.500 0.015 0.000 1.107 121 K HN 0.833 nan 8.250 nan 0.000 0.436 122 T N 2.740 117.466 114.554 0.286 0.000 2.822 122 T HA 0.262 4.612 4.350 0.000 0.000 0.288 122 T C -0.181 174.686 174.700 0.278 0.000 0.991 122 T CA 0.603 62.904 62.100 0.336 0.000 1.176 122 T CB -0.273 68.712 68.868 0.194 0.000 0.951 122 T HN 0.594 nan 8.240 nan 0.000 0.526 123 T N 6.593 121.368 114.554 0.368 0.000 2.991 123 T HA 0.446 4.796 4.350 0.000 0.000 0.303 123 T C -2.647 172.233 174.700 0.300 0.000 1.015 123 T CA -1.231 61.030 62.100 0.269 0.000 1.007 123 T CB 2.153 71.145 68.868 0.207 0.000 1.034 123 T HN 0.296 nan 8.240 nan 0.000 0.446 124 P HA 0.327 nan 4.420 nan 0.000 0.274 124 P C -2.736 174.598 177.300 0.057 0.000 1.231 124 P CA -1.662 61.547 63.100 0.182 0.000 0.790 124 P CB 0.049 31.834 31.700 0.141 0.000 0.951 125 P HA 0.144 nan 4.420 nan 0.000 0.281 125 P C -0.494 176.750 177.300 -0.093 0.000 1.249 125 P CA -0.201 62.879 63.100 -0.034 0.000 0.810 125 P CB 0.695 32.290 31.700 -0.175 0.000 1.008 126 S N 0.538 116.157 115.700 -0.135 0.000 2.480 126 S HA 0.356 4.826 4.470 0.000 0.000 0.286 126 S C -0.046 174.227 174.600 -0.545 0.000 1.180 126 S CA -0.554 57.440 58.200 -0.343 0.000 1.075 126 S CB 0.588 63.572 63.200 -0.360 0.000 0.996 126 S HN 0.206 nan 8.310 nan 0.000 0.487 127 V N 4.673 124.253 119.914 -0.557 0.000 2.384 127 V HA 0.416 4.536 4.120 0.000 0.000 0.287 127 V C -1.239 174.588 176.094 -0.445 0.000 1.020 127 V CA -0.620 61.428 62.300 -0.420 0.000 0.850 127 V CB 0.463 32.148 31.823 -0.231 0.000 0.987 127 V HN 0.838 nan 8.190 nan 0.000 0.436 128 Y N 6.138 126.448 120.300 0.016 0.000 2.364 128 Y HA 0.513 5.064 4.550 0.000 0.000 0.340 128 Y C -2.151 173.773 175.900 0.041 0.000 0.975 128 Y CA -2.812 55.306 58.100 0.030 0.000 1.089 128 Y CB 2.411 40.894 38.460 0.038 0.000 1.192 128 Y HN 0.431 nan 8.280 nan 0.000 0.454 129 P HA 0.191 nan 4.420 nan 0.000 0.279 129 P C -1.013 176.382 177.300 0.159 0.000 1.239 129 P CA -0.143 63.055 63.100 0.164 0.000 0.789 129 P CB 1.551 33.342 31.700 0.151 0.000 0.933 130 L N 2.621 123.932 121.223 0.147 0.000 2.324 130 L HA 0.606 4.947 4.340 0.000 0.000 0.274 130 L C 0.394 177.291 176.870 0.046 0.000 1.012 130 L CA -0.663 54.237 54.840 0.101 0.000 0.859 130 L CB 1.319 43.440 42.059 0.104 0.000 1.224 130 L HN 0.378 nan 8.230 nan 0.000 0.429 131 A N 5.261 128.114 122.820 0.056 0.000 2.340 131 A HA 0.905 5.225 4.320 0.000 0.000 0.331 131 A C -2.410 175.203 177.584 0.048 0.000 1.140 131 A CA -1.550 50.508 52.037 0.035 0.000 0.801 131 A CB 0.841 19.953 19.000 0.186 0.000 1.234 131 A HN 0.407 nan 8.150 nan 0.000 0.469 132 P HA 0.129 nan 4.420 nan 0.000 0.268 132 P C 0.552 177.903 177.300 0.084 0.000 1.208 132 P CA 0.289 63.420 63.100 0.052 0.000 0.777 132 P CB 0.355 32.090 31.700 0.058 0.000 0.875 133 G N 1.050 109.885 108.800 0.058 0.000 2.484 133 G HA2 0.087 4.047 3.960 0.000 0.000 0.235 133 G HA3 0.087 4.047 3.960 0.000 0.000 0.235 133 G C 1.387 176.327 174.900 0.066 0.000 1.282 133 G CA 0.201 45.334 45.100 0.054 0.000 0.857 133 G HN 0.578 nan 8.290 nan 0.000 0.571 134 S N 1.271 117.007 115.700 0.060 0.000 2.400 134 S HA -0.044 4.426 4.470 0.000 0.000 0.234 134 S C 1.320 175.949 174.600 0.049 0.000 1.049 134 S CA 1.432 59.666 58.200 0.057 0.000 1.039 134 S CB -0.291 62.934 63.200 0.041 0.000 0.856 134 S HN 1.379 nan 8.310 nan 0.000 0.465 141 M N 3.363 122.972 119.600 0.014 0.000 2.724 141 M HA 0.676 5.157 4.480 0.000 0.000 0.310 141 M C -0.579 175.725 176.300 0.007 0.000 1.217 141 M CA -0.971 54.332 55.300 0.005 0.000 0.894 141 M CB 1.560 34.152 32.600 -0.012 0.000 1.719 141 M HN 0.540 nan 8.290 nan 0.000 0.479 142 V N 0.940 120.848 119.914 -0.010 0.000 2.638 142 V HA 0.589 4.709 4.120 0.000 0.000 0.306 142 V C -0.926 175.089 176.094 -0.131 0.000 1.052 142 V CA -0.145 62.136 62.300 -0.032 0.000 0.885 142 V CB 2.251 34.103 31.823 0.049 0.000 0.999 142 V HN 0.943 nan 8.190 nan 0.000 0.424 143 T N 8.245 122.714 114.554 -0.141 0.000 2.795 143 T HA 0.656 5.006 4.350 0.000 0.000 0.282 143 T C -0.386 174.158 174.700 -0.261 0.000 0.980 143 T CA -0.152 61.838 62.100 -0.184 0.000 1.012 143 T CB 0.845 69.657 68.868 -0.093 0.000 0.936 143 T HN 0.546 nan 8.240 nan 0.000 0.457 144 L N 1.785 122.791 121.223 -0.362 0.000 2.303 144 L HA 0.935 5.275 4.340 0.000 0.000 0.266 144 L C 0.653 177.410 176.870 -0.189 0.000 1.011 144 L CA -1.048 53.572 54.840 -0.367 0.000 0.818 144 L CB 2.050 43.760 42.059 -0.581 0.000 1.326 144 L HN 0.757 nan 8.230 nan 0.000 0.435 145 G N -0.898 107.917 108.800 0.026 0.000 2.766 145 G HA2 0.583 4.544 3.960 0.000 0.000 0.288 145 G HA3 0.583 4.544 3.960 0.000 0.000 0.288 145 G C -2.176 172.964 174.900 0.400 0.000 1.408 145 G CA -0.402 44.840 45.100 0.237 0.000 0.852 145 G HN 0.625 nan 8.290 nan 0.000 0.487 146 c N 0.317 119.138 118.600 0.369 0.000 2.642 146 c HA 0.669 5.239 4.570 0.000 0.000 0.344 146 c C -1.183 173.009 174.090 0.169 0.000 1.110 146 c CA -0.715 55.740 56.329 0.210 0.000 1.298 146 c CB 0.302 42.828 42.510 0.027 0.000 1.827 146 c HN 0.808 nan 8.230 nan 0.000 0.467 147 L N 6.943 128.261 121.223 0.159 0.000 2.287 147 L HA 0.760 5.101 4.340 0.000 0.000 0.287 147 L C -0.663 176.275 176.870 0.112 0.000 1.022 147 L CA 0.087 55.033 54.840 0.177 0.000 0.814 147 L CB 1.590 43.799 42.059 0.250 0.000 1.217 147 L HN 0.517 nan 8.230 nan 0.000 0.420 148 V N 5.637 125.615 119.914 0.107 0.000 2.313 148 V HA 0.472 4.593 4.120 0.000 0.000 0.278 148 V C -0.069 176.146 176.094 0.201 0.000 1.017 148 V CA -0.669 61.667 62.300 0.060 0.000 0.823 148 V CB 0.876 32.700 31.823 0.001 0.000 1.010 148 V HN 0.752 nan 8.190 nan 0.000 0.443 149 K N 3.090 123.577 120.400 0.146 0.000 2.316 149 K HA 0.650 4.970 4.320 0.000 0.000 0.251 149 K C 0.680 177.376 176.600 0.160 0.000 0.934 149 K CA 0.078 56.477 56.287 0.187 0.000 0.802 149 K CB 1.754 34.392 32.500 0.230 0.000 1.171 149 K HN 0.912 nan 8.250 nan 0.000 0.426 150 G N 3.251 112.113 108.800 0.105 0.000 2.298 150 G HA2 -0.274 3.687 3.960 0.000 0.000 0.287 150 G HA3 -0.274 3.687 3.960 0.000 0.000 0.287 150 G C -0.738 174.224 174.900 0.103 0.000 1.075 150 G CA 0.958 46.093 45.100 0.058 0.000 0.960 150 G HN 0.635 nan 8.290 nan 0.000 0.502 151 Y N -2.144 118.189 120.300 0.054 0.000 2.567 151 Y HA 0.891 5.442 4.550 0.000 0.000 0.333 151 Y C -0.406 175.643 175.900 0.249 0.000 1.106 151 Y CA -3.014 55.090 58.100 0.006 0.000 1.157 151 Y CB 1.535 39.807 38.460 -0.312 0.000 1.277 151 Y HN 0.488 nan 8.280 nan 0.000 0.490 152 F N 2.813 122.937 119.950 0.291 0.000 2.669 152 F HA 0.551 5.078 4.527 0.000 0.000 0.315 152 F C -3.071 172.997 175.800 0.446 0.000 1.109 152 F CA -1.847 56.361 58.000 0.348 0.000 1.028 152 F CB 2.177 41.285 39.000 0.181 0.000 1.287 152 F HN 0.470 nan 8.300 nan 0.000 0.452 153 P HA 0.291 nan 4.420 nan 0.000 0.310 153 P C -1.122 176.117 177.300 -0.102 0.000 1.309 153 P CA -0.293 62.286 63.100 -0.868 0.000 0.769 153 P CB 1.417 32.559 31.700 -0.931 0.000 1.327 154 E N 0.095 120.112 120.200 -0.306 0.000 2.349 154 E HA 0.295 4.645 4.350 0.000 0.000 0.262 154 E C -1.699 174.847 176.600 -0.090 0.000 1.088 154 E CA -1.247 55.054 56.400 -0.165 0.000 0.899 154 E CB 0.105 29.550 29.700 -0.425 0.000 1.044 154 E HN 0.454 nan 8.360 nan 0.000 0.420 155 P HA 0.322 nan 4.420 nan 0.000 0.293 155 P C -1.137 176.160 177.300 -0.005 0.000 1.305 155 P CA -0.570 62.518 63.100 -0.021 0.000 0.874 155 P CB 1.269 32.937 31.700 -0.053 0.000 1.288 156 V N -4.205 115.625 119.914 -0.140 0.000 3.001 156 V HA 0.772 4.892 4.120 0.000 0.000 0.314 156 V C -0.519 175.478 176.094 -0.161 0.000 1.099 156 V CA -0.535 61.621 62.300 -0.240 0.000 0.989 156 V CB 1.500 32.927 31.823 -0.659 0.000 1.040 156 V HN 0.525 nan 8.190 nan 0.000 0.434 157 T N 2.415 116.884 114.554 -0.141 0.000 2.809 157 T HA 0.648 4.999 4.350 0.000 0.000 0.284 157 T C -0.547 174.068 174.700 -0.140 0.000 0.992 157 T CA -0.316 61.717 62.100 -0.113 0.000 0.957 157 T CB 1.401 70.218 68.868 -0.085 0.000 0.942 157 T HN 0.716 nan 8.240 nan 0.000 0.439 158 V N 4.505 124.339 119.914 -0.134 0.000 2.435 158 V HA 0.750 4.870 4.120 0.000 0.000 0.290 158 V C 0.479 176.464 176.094 -0.182 0.000 1.030 158 V CA -0.688 61.495 62.300 -0.195 0.000 0.881 158 V CB 1.570 33.289 31.823 -0.173 0.000 0.983 158 V HN 1.103 nan 8.190 nan 0.000 0.445 159 T N 0.276 114.663 114.554 -0.279 0.000 2.887 159 T HA 0.725 5.076 4.350 0.000 0.000 0.292 159 T C -1.450 173.029 174.700 -0.368 0.000 1.087 159 T CA -0.789 61.205 62.100 -0.177 0.000 1.009 159 T CB 1.829 70.646 68.868 -0.084 0.000 1.203 159 T HN 0.440 nan 8.240 nan 0.000 0.518 160 W N 0.609 121.890 121.300 -0.031 0.000 2.656 160 W HA 0.575 5.236 4.660 0.001 0.000 0.327 160 W C -0.070 176.440 176.519 -0.014 0.000 1.041 160 W CA -0.380 56.951 57.345 -0.024 0.000 1.229 160 W CB 0.980 30.421 29.460 -0.032 0.000 1.397 160 W HN 0.810 nan 8.180 nan 0.000 0.479 161 N N 1.799 120.616 118.700 0.195 0.000 2.725 161 N HA -0.238 4.502 4.740 0.000 0.000 0.251 161 N C 0.187 175.737 175.510 0.067 0.000 1.031 161 N CA 1.609 54.734 53.050 0.125 0.000 0.720 161 N CB -1.609 36.964 38.487 0.143 0.000 0.930 161 N HN 0.526 nan 8.380 nan 0.000 0.543 162 S N -2.737 112.977 115.700 0.025 0.000 3.587 162 S HA -0.155 4.316 4.470 0.000 0.000 0.337 162 S C 1.377 175.985 174.600 0.013 0.000 1.119 162 S CA 1.804 60.005 58.200 0.002 0.000 0.976 162 S CB -1.549 61.654 63.200 0.003 0.000 0.922 162 S HN 1.645 nan 8.310 nan 0.000 0.503 163 G N -0.836 107.984 108.800 0.034 0.000 2.195 163 G HA2 -0.322 3.638 3.960 0.000 0.000 0.246 163 G HA3 -0.322 3.638 3.960 0.000 0.000 0.246 163 G C 0.739 175.666 174.900 0.044 0.000 0.984 163 G CA 0.590 45.712 45.100 0.037 0.000 0.633 163 G HN 0.893 nan 8.290 nan 0.000 0.525 164 S N -0.839 114.892 115.700 0.051 0.000 2.489 164 S HA 0.244 4.714 4.470 0.000 0.000 0.228 164 S C 0.656 175.286 174.600 0.050 0.000 0.995 164 S CA 0.977 59.203 58.200 0.044 0.000 0.934 164 S CB 0.212 63.438 63.200 0.043 0.000 0.771 164 S HN 0.642 nan 8.310 nan 0.000 0.522 165 L N 2.201 123.473 121.223 0.082 0.000 2.337 165 L HA 0.438 4.778 4.340 0.000 0.000 0.269 165 L C 0.681 177.595 176.870 0.074 0.000 1.018 165 L CA -0.110 54.773 54.840 0.071 0.000 0.876 165 L CB 0.719 42.842 42.059 0.107 0.000 1.236 165 L HN 0.057 nan 8.230 nan 0.000 0.436 166 S N 0.192 115.905 115.700 0.021 0.000 2.524 166 S HA 0.179 4.650 4.470 0.000 0.000 0.222 166 S C 0.661 175.232 174.600 -0.049 0.000 1.040 166 S CA 0.281 58.486 58.200 0.008 0.000 0.915 166 S CB -0.095 63.109 63.200 0.006 0.000 0.831 166 S HN 0.602 nan 8.310 nan 0.000 0.492 167 S N 0.838 116.498 115.700 -0.066 0.000 2.601 167 S HA 0.603 5.073 4.470 0.000 0.000 0.271 167 S C 1.167 175.675 174.600 -0.153 0.000 1.305 167 S CA 0.099 58.240 58.200 -0.098 0.000 1.022 167 S CB 0.515 63.672 63.200 -0.072 0.000 0.940 167 S HN 1.577 nan 8.310 nan 0.000 0.525 168 G N 0.282 108.965 108.800 -0.195 0.000 2.160 168 G HA2 -0.194 3.766 3.960 0.000 0.000 0.251 168 G HA3 -0.194 3.766 3.960 0.000 0.000 0.251 168 G C -0.107 174.583 174.900 -0.350 0.000 1.008 168 G CA 0.120 45.071 45.100 -0.248 0.000 0.724 168 G HN 1.080 nan 8.290 nan 0.000 0.514 169 V N 1.396 121.085 119.914 -0.375 0.000 2.547 169 V HA 0.646 4.767 4.120 0.000 0.000 0.299 169 V C -0.090 175.729 176.094 -0.458 0.000 1.040 169 V CA -0.915 61.180 62.300 -0.342 0.000 0.913 169 V CB 1.798 33.538 31.823 -0.138 0.000 0.992 169 V HN 0.359 nan 8.190 nan 0.000 0.449 170 H N 1.937 120.916 119.070 -0.153 0.000 2.906 170 H HA 0.398 4.954 4.556 0.000 0.000 0.324 170 H C -0.636 174.433 175.328 -0.430 0.000 0.973 170 H CA -0.368 55.471 56.048 -0.349 0.000 1.321 170 H CB 1.954 31.455 29.762 -0.435 0.000 1.535 170 H HN 0.546 nan 8.280 nan 0.000 0.518 171 T N 5.157 119.559 114.554 -0.254 0.000 2.756 171 T HA 0.318 4.668 4.350 0.000 0.000 0.290 171 T C 0.241 174.784 174.700 -0.262 0.000 0.985 171 T CA -0.484 61.536 62.100 -0.133 0.000 0.955 171 T CB 0.087 68.955 68.868 0.000 0.000 0.930 171 T HN 0.159 nan 8.240 nan 0.000 0.451 172 F N 3.502 123.517 119.950 0.109 0.000 2.382 172 F HA 0.411 4.938 4.527 0.000 0.000 0.331 172 F C -1.702 174.144 175.800 0.076 0.000 1.121 172 F CA -2.510 55.539 58.000 0.082 0.000 1.183 172 F CB -0.047 38.996 39.000 0.072 0.000 1.207 172 F HN 0.325 nan 8.300 nan 0.000 0.555 173 P HA 0.134 nan 4.420 nan 0.000 0.266 173 P C -0.860 176.549 177.300 0.181 0.000 1.195 173 P CA -0.155 63.040 63.100 0.158 0.000 0.768 173 P CB 0.477 32.256 31.700 0.131 0.000 0.838 174 A N 2.677 125.591 122.820 0.156 0.000 2.386 174 A HA 0.491 4.811 4.320 0.000 0.000 0.248 174 A C 0.120 177.824 177.584 0.200 0.000 1.082 174 A CA -0.181 51.971 52.037 0.193 0.000 0.789 174 A CB 0.002 19.111 19.000 0.181 0.000 1.025 174 A HN 0.453 nan 8.150 nan 0.000 0.490 175 V N -0.157 119.875 119.914 0.197 0.000 2.864 175 V HA 0.743 4.864 4.120 0.000 0.000 0.314 175 V C -0.457 175.711 176.094 0.123 0.000 1.073 175 V CA -1.114 61.277 62.300 0.152 0.000 0.956 175 V CB 1.435 33.309 31.823 0.086 0.000 1.023 175 V HN 0.828 nan 8.190 nan 0.000 0.435 176 L N 2.872 124.118 121.223 0.037 0.000 2.276 176 L HA 0.731 5.071 4.340 0.000 0.000 0.286 176 L C 0.276 177.083 176.870 -0.105 0.000 1.061 176 L CA 0.770 55.523 54.840 -0.145 0.000 0.807 176 L CB 0.782 42.742 42.059 -0.166 0.000 1.177 176 L HN 1.183 nan 8.230 nan 0.000 0.429 177 Q N 3.807 123.524 119.800 -0.138 0.000 2.444 177 Q HA 0.589 4.929 4.340 0.000 0.000 0.251 177 Q C 0.266 176.209 176.000 -0.096 0.000 0.939 177 Q CA -0.106 55.647 55.803 -0.083 0.000 0.740 177 Q CB 0.463 nan 28.738 nan 0.000 1.308 177 Q HN 1.618 nan 8.270 nan 0.000 0.461 178 S N 1.519 117.165 115.700 -0.091 0.000 3.929 178 S HA -0.040 4.430 4.470 0.000 0.000 0.351 178 S C 0.815 175.339 174.600 -0.127 0.000 1.021 178 S CA 0.903 59.050 58.200 -0.088 0.000 1.049 178 S CB -1.972 nan 63.200 nan 0.000 0.872 178 S HN 1.619 nan 8.310 nan 0.000 0.479 179 D N -1.970 118.330 120.400 -0.167 0.000 3.006 179 D HA -0.165 4.475 4.640 0.000 0.000 0.208 179 D C 0.175 176.300 176.300 -0.291 0.000 1.116 179 D CA 1.914 55.776 54.000 -0.229 0.000 0.998 179 D CB -1.041 39.632 40.800 -0.211 0.000 1.124 179 D HN 0.961 nan 8.370 nan 0.000 0.413 180 L N -0.612 120.455 121.223 -0.260 0.000 2.323 180 L HA 0.488 4.828 4.340 0.000 0.000 0.265 180 L C 0.017 176.655 176.870 -0.386 0.000 1.012 180 L CA -1.078 53.618 54.840 -0.239 0.000 0.820 180 L CB 1.262 43.259 42.059 -0.103 0.000 1.334 180 L HN -0.235 nan 8.230 nan 0.000 0.427 181 Y N -0.257 119.839 120.300 -0.339 0.000 2.320 181 Y HA 0.498 5.048 4.550 0.000 0.000 0.324 181 Y C 0.274 175.854 175.900 -0.534 0.000 1.190 181 Y CA -0.305 57.467 58.100 -0.547 0.000 1.215 181 Y CB 1.863 39.752 38.460 -0.952 0.000 1.221 181 Y HN 0.367 nan 8.280 nan 0.000 0.486 182 T N 4.639 119.182 114.554 -0.018 0.000 2.921 182 T HA 0.649 4.999 4.350 0.000 0.000 0.297 182 T C -1.465 173.364 174.700 0.217 0.000 1.013 182 T CA -0.680 61.498 62.100 0.129 0.000 0.990 182 T CB 1.078 70.001 68.868 0.093 0.000 1.023 182 T HN 0.478 nan 8.240 nan 0.000 0.447 183 L N 0.459 121.855 121.223 0.289 0.000 2.403 183 L HA 1.042 5.382 4.340 0.000 0.000 0.253 183 L C -0.545 176.460 176.870 0.226 0.000 1.045 183 L CA -0.943 54.049 54.840 0.255 0.000 0.845 183 L CB 1.657 43.882 42.059 0.276 0.000 1.447 183 L HN 0.650 nan 8.230 nan 0.000 0.411 184 S N -0.389 115.470 115.700 0.265 0.000 2.595 184 S HA 0.916 5.386 4.470 0.000 0.000 0.281 184 S C -0.724 174.130 174.600 0.423 0.000 1.117 184 S CA -0.320 58.049 58.200 0.283 0.000 0.873 184 S CB 1.499 64.825 63.200 0.210 0.000 1.108 184 S HN 1.215 nan 8.310 nan 0.000 0.477 185 S N 0.680 116.618 115.700 0.398 0.000 2.547 185 S HA 0.782 5.252 4.470 0.000 0.000 0.281 185 S C -0.828 174.077 174.600 0.510 0.000 1.118 185 S CA -0.386 58.081 58.200 0.447 0.000 0.947 185 S CB 1.302 64.743 63.200 0.403 0.000 1.053 185 S HN 1.449 nan 8.310 nan 0.000 0.482 186 S N 2.484 118.412 115.700 0.381 0.000 2.566 186 S HA 0.881 5.351 4.470 0.000 0.000 0.298 186 S C -0.962 173.523 174.600 -0.191 0.000 1.083 186 S CA -0.734 57.560 58.200 0.157 0.000 0.978 186 S CB 1.601 64.946 63.200 0.242 0.000 1.073 186 S HN 1.114 nan 8.310 nan 0.000 0.491 187 V N 1.452 121.044 119.914 -0.537 0.000 2.808 187 V HA 0.710 4.830 4.120 0.000 0.000 0.308 187 V C -1.237 174.559 176.094 -0.496 0.000 1.099 187 V CA -0.133 61.715 62.300 -0.753 0.000 0.920 187 V CB 2.292 33.160 31.823 -1.591 0.000 1.014 187 V HN 1.150 nan 8.190 nan 0.000 0.425 188 T N 6.098 120.449 114.554 -0.338 0.000 2.792 188 T HA 0.715 5.065 4.350 0.000 0.000 0.280 188 T C -0.510 174.078 174.700 -0.186 0.000 0.990 188 T CA -0.301 61.666 62.100 -0.221 0.000 0.960 188 T CB 1.317 70.109 68.868 -0.126 0.000 0.939 188 T HN 1.135 nan 8.240 nan 0.000 0.439 189 V N 1.324 121.149 119.914 -0.149 0.000 3.141 189 V HA 0.816 4.936 4.120 0.000 0.000 0.312 189 V C -3.154 172.927 176.094 -0.022 0.000 1.157 189 V CA -3.468 58.783 62.300 -0.082 0.000 1.041 189 V CB 1.722 33.505 31.823 -0.066 0.000 1.071 189 V HN 0.446 nan 8.190 nan 0.000 0.441 190 P HA 0.182 nan 4.420 nan 0.000 0.268 190 P C 0.934 178.274 177.300 0.067 0.000 1.204 190 P CA 0.470 63.586 63.100 0.027 0.000 0.768 190 P CB 0.910 32.624 31.700 0.023 0.000 0.842 191 S N 0.943 116.687 115.700 0.072 0.000 2.500 191 S HA -0.145 4.325 4.470 0.000 0.000 0.239 191 S C 1.551 176.212 174.600 0.103 0.000 0.989 191 S CA 1.324 59.595 58.200 0.118 0.000 0.951 191 S CB -1.113 62.144 63.200 0.095 0.000 0.759 191 S HN 0.497 nan 8.310 nan 0.000 0.523 192 S N 1.318 117.058 115.700 0.067 0.000 2.527 192 S HA -0.022 4.448 4.470 0.000 0.000 0.222 192 S C 1.723 176.353 174.600 0.050 0.000 0.985 192 S CA 0.690 58.916 58.200 0.044 0.000 0.921 192 S CB -0.797 62.420 63.200 0.028 0.000 0.772 192 S HN 0.787 nan 8.310 nan 0.000 0.529 193 T N -3.897 110.708 114.554 0.085 0.000 3.037 193 T HA 0.232 4.582 4.350 0.000 0.000 0.251 193 T C -0.182 174.619 174.700 0.168 0.000 1.079 193 T CA -0.475 61.684 62.100 0.098 0.000 1.067 193 T CB -0.285 68.637 68.868 0.090 0.000 0.948 193 T HN 0.558 nan 8.240 nan 0.000 0.496 194 W N 2.521 123.819 121.300 -0.002 0.000 2.883 194 W HA 0.545 5.205 4.660 0.000 0.000 0.335 194 W C -2.560 173.963 176.519 0.006 0.000 1.083 194 W CA -2.326 55.022 57.345 0.004 0.000 1.233 194 W CB 2.199 31.659 29.460 -0.001 0.000 1.412 194 W HN -0.240 nan 8.180 nan 0.000 0.490 195 P HA -0.013 nan 4.420 nan 0.000 0.257 195 P C 0.975 177.982 177.300 -0.488 0.000 1.325 195 P CA 0.703 63.014 63.100 -1.316 0.000 0.850 195 P CB 0.205 30.944 31.700 -1.601 0.000 1.324 196 S N -0.792 114.760 115.700 -0.246 0.000 2.399 196 S HA -0.091 4.379 4.470 0.000 0.000 0.231 196 S C 0.751 175.312 174.600 -0.065 0.000 1.022 196 S CA 0.643 58.769 58.200 -0.124 0.000 0.983 196 S CB -0.589 62.572 63.200 -0.065 0.000 0.803 196 S HN 0.276 nan 8.310 nan 0.000 0.480 197 E N 0.978 121.168 120.200 -0.017 0.000 2.212 197 E HA 0.418 4.769 4.350 0.000 0.000 0.268 197 E C -0.980 175.684 176.600 0.107 0.000 0.902 197 E CA -0.640 55.787 56.400 0.045 0.000 0.779 197 E CB 1.672 31.414 29.700 0.071 0.000 1.172 197 E HN 0.088 nan 8.360 nan 0.000 0.409 198 T N 1.246 115.866 114.554 0.110 0.000 2.930 198 T HA 0.195 4.545 4.350 0.000 0.000 0.306 198 T C -0.244 174.601 174.700 0.242 0.000 1.045 198 T CA -0.237 61.965 62.100 0.170 0.000 1.134 198 T CB 0.503 69.441 68.868 0.117 0.000 0.961 198 T HN 0.082 nan 8.240 nan 0.000 0.545 199 V N 3.752 123.865 119.914 0.333 0.000 2.525 199 V HA 0.577 4.697 4.120 0.000 0.000 0.299 199 V C 0.114 176.399 176.094 0.318 0.000 1.034 199 V CA -0.879 61.609 62.300 0.314 0.000 0.863 199 V CB 1.977 33.951 31.823 0.253 0.000 0.999 199 V HN 1.151 nan 8.190 nan 0.000 0.423 200 T N 0.946 115.671 114.554 0.285 0.000 2.876 200 T HA 0.469 4.819 4.350 0.000 0.000 0.289 200 T C -0.472 174.235 174.700 0.012 0.000 1.014 200 T CA -0.656 61.542 62.100 0.163 0.000 0.986 200 T CB 1.443 70.357 68.868 0.078 0.000 1.021 200 T HN 0.700 nan 8.240 nan 0.000 0.458 201 c N 3.824 122.265 118.600 -0.266 0.000 2.347 201 c HA 0.624 5.194 4.570 0.000 0.000 0.353 201 c C -0.284 173.531 174.090 -0.458 0.000 1.273 201 c CA -0.469 55.370 56.329 -0.816 0.000 1.861 201 c CB -1.559 40.450 42.510 -0.835 0.000 2.420 201 c HN 0.965 nan 8.230 nan 0.000 0.542 202 N N 3.897 122.318 118.700 -0.465 0.000 2.443 202 N HA 0.561 5.302 4.740 0.000 0.000 0.269 202 N C -1.284 174.062 175.510 -0.272 0.000 0.985 202 N CA -0.462 52.425 53.050 -0.272 0.000 0.921 202 N CB 1.844 40.221 38.487 -0.183 0.000 1.195 202 N HN 0.466 nan 8.380 nan 0.000 0.492 203 V N 1.221 121.004 119.914 -0.218 0.000 2.409 203 V HA 0.800 4.920 4.120 0.000 0.000 0.291 203 V C -0.264 175.742 176.094 -0.146 0.000 1.020 203 V CA -0.819 61.359 62.300 -0.203 0.000 0.848 203 V CB 1.226 32.918 31.823 -0.218 0.000 0.990 203 V HN 0.770 nan 8.190 nan 0.000 0.430 204 A N 3.305 126.047 122.820 -0.130 0.000 2.331 204 A HA 0.680 5.000 4.320 0.000 0.000 0.320 204 A C -0.594 176.962 177.584 -0.047 0.000 1.138 204 A CA -0.494 51.495 52.037 -0.081 0.000 0.790 204 A CB 0.675 19.629 19.000 -0.076 0.000 1.206 204 A HN 0.995 nan 8.150 nan 0.000 0.470 205 H N 4.445 123.427 119.070 -0.147 0.000 2.736 205 H HA 0.274 4.830 4.556 0.000 0.000 0.271 205 H C -2.210 173.063 175.328 -0.091 0.000 1.184 205 H CA -2.046 53.911 56.048 -0.151 0.000 1.378 205 H CB 1.471 31.143 29.762 -0.149 0.000 1.428 205 H HN 0.399 nan 8.280 nan 0.000 0.500 206 P HA -0.236 nan 4.420 nan 0.000 0.215 206 P C 1.457 178.582 177.300 -0.293 0.000 1.163 206 P CA 2.263 65.243 63.100 -0.200 0.000 0.894 206 P CB 0.182 31.797 31.700 -0.143 0.000 0.791 207 A N -0.263 122.273 122.820 -0.474 0.000 1.948 207 A HA -0.221 4.100 4.320 0.000 0.000 0.220 207 A C 2.182 179.581 177.584 -0.309 0.000 1.177 207 A CA 2.580 54.382 52.037 -0.391 0.000 0.636 207 A CB -1.516 17.246 19.000 -0.397 0.000 0.815 207 A HN 0.392 nan 8.150 nan 0.000 0.449 208 S N -2.380 113.070 115.700 -0.416 0.000 2.540 208 S HA 0.277 4.747 4.470 0.000 0.000 0.218 208 S C 0.595 175.160 174.600 -0.058 0.000 0.977 208 S CA 0.733 58.874 58.200 -0.099 0.000 0.918 208 S CB -0.232 63.045 63.200 0.129 0.000 0.806 208 S HN 0.793 nan 8.310 nan 0.000 0.496 209 S N 1.497 117.134 115.700 -0.104 0.000 3.682 209 S HA -0.129 4.341 4.470 0.000 0.000 0.354 209 S C 0.292 174.875 174.600 -0.028 0.000 1.034 209 S CA 0.952 59.116 58.200 -0.060 0.000 1.084 209 S CB -2.470 60.705 63.200 -0.042 0.000 0.903 209 S HN 1.153 nan 8.310 nan 0.000 0.470 210 T N -1.163 113.384 114.554 -0.012 0.000 2.908 210 T HA 0.747 5.097 4.350 0.000 0.000 0.290 210 T C -0.861 173.832 174.700 -0.012 0.000 1.034 210 T CA -0.980 61.122 62.100 0.003 0.000 1.010 210 T CB 2.389 71.278 68.868 0.034 0.000 1.068 210 T HN 0.540 nan 8.240 nan 0.000 0.481 211 K N 0.401 120.784 120.400 -0.028 0.000 2.498 211 K HA 0.762 5.082 4.320 0.000 0.000 0.254 211 K C -1.921 174.644 176.600 -0.057 0.000 0.933 211 K CA -1.067 55.190 56.287 -0.050 0.000 0.806 211 K CB 2.416 34.886 32.500 -0.050 0.000 1.301 211 K HN 0.431 nan 8.250 nan 0.000 0.432 212 V N 1.968 121.833 119.914 -0.083 0.000 2.623 212 V HA 0.288 4.408 4.120 0.000 0.000 0.304 212 V C -1.408 174.625 176.094 -0.102 0.000 1.054 212 V CA -0.804 61.445 62.300 -0.086 0.000 0.882 212 V CB 1.924 33.684 31.823 -0.105 0.000 1.002 212 V HN 0.850 nan 8.190 nan 0.000 0.424 213 D N 3.841 124.195 120.400 -0.076 0.000 2.441 213 D HA 0.353 4.993 4.640 0.000 0.000 0.231 213 D C -0.351 175.916 176.300 -0.055 0.000 1.073 213 D CA -0.528 53.426 54.000 -0.076 0.000 0.850 213 D CB 2.104 42.877 40.800 -0.046 0.000 1.062 213 D HN 0.301 nan 8.370 nan 0.000 0.524 214 K N 2.005 122.360 120.400 -0.075 0.000 2.316 214 K HA 0.171 4.492 4.320 0.000 0.000 0.267 214 K C -0.315 176.297 176.600 0.020 0.000 1.025 214 K CA -0.697 55.573 56.287 -0.028 0.000 0.896 214 K CB 0.916 33.390 32.500 -0.043 0.000 1.124 214 K HN 0.075 nan 8.250 nan 0.000 0.451 215 K N 5.232 125.670 120.400 0.065 0.000 2.298 215 K HA 0.172 4.492 4.320 0.000 0.000 0.280 215 K C -0.368 176.338 176.600 0.176 0.000 1.032 215 K CA -0.507 55.854 56.287 0.124 0.000 0.958 215 K CB 0.504 33.072 32.500 0.114 0.000 0.978 215 K HN 0.514 nan 8.250 nan 0.000 0.472 216 I N 6.651 127.377 120.570 0.260 0.000 2.308 216 I HA 0.067 4.237 4.170 0.000 0.000 0.293 216 I C 0.210 176.610 176.117 0.471 0.000 1.078 216 I CA -0.440 61.045 61.300 0.308 0.000 1.292 216 I CB 0.204 38.345 38.000 0.236 0.000 1.423 216 I HN 0.361 nan 8.210 nan 0.000 0.493 217 V N 5.989 126.116 119.914 0.355 0.000 2.630 217 V HA 0.703 4.824 4.120 0.000 0.000 0.305 217 V C -2.504 173.802 176.094 0.352 0.000 1.046 217 V CA -2.218 60.268 62.300 0.310 0.000 0.934 217 V CB 1.356 33.273 31.823 0.156 0.000 1.003 217 V HN 0.452 nan 8.190 nan 0.000 0.451 218 P HA 0.337 nan 4.420 nan 0.000 0.269 218 P C -0.426 176.961 177.300 0.145 0.000 1.215 218 P CA -0.146 63.085 63.100 0.218 0.000 0.780 218 P CB 0.393 32.057 31.700 -0.060 0.000 0.898 219 R N 0.387 120.975 120.500 0.147 0.000 2.543 219 R HA 0.540 4.880 4.340 0.000 0.000 0.268 219 R C 0.494 176.831 176.300 0.060 0.000 1.067 219 R CA -0.023 56.134 56.100 0.095 0.000 1.142 219 R CB 0.277 30.632 30.300 0.091 0.000 1.110 219 R HN 0.528 nan 8.270 nan 0.000 0.549 220 D N 0.630 121.056 120.400 0.043 0.000 2.963 220 D HA 0.446 5.086 4.640 0.000 0.000 0.361 220 D C 0.673 176.987 176.300 0.023 0.000 1.317 220 D CA 0.163 54.180 54.000 0.028 0.000 0.832 220 D CB -0.453 nan 40.800 nan 0.000 1.135 220 D HN 1.039 nan 8.370 nan 0.000 0.476 221 C N 0.000 119.315 119.300 0.026 0.000 2.653 221 C HA 0.000 4.460 4.460 0.000 0.000 0.325 221 C CA 0.000 59.030 59.018 0.020 0.000 1.963 221 C CB 0.000 nan 27.740 nan 0.000 2.134 221 C HN 0.000 nan 8.230 nan 0.000 0.568