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 1sm3_1_L DATA FIRST_RESID 3 DATA SEQUENCE IVVTQESALT TSPGETVTLT cRSSVTTSNY ANWVQEKPDH LFTGLIGGTN DATA SEQUENCE NRAPGVPARF SGSLIGDKAA LTITGAQTED EAIYFcALWY SNHWVFGGGT DATA SEQUENCE KLTLGSEKSS PSVTLFPPSS EELETNKATL VcTITDFYPG VVTVDWKVDG DATA SEQUENCE TPVTQGMETT QPSKQSNNKY MASSYLTLTA RAWERHSSYS cQVTHEGHTV DATA SEQUENCE EKSLSR 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.080 176.117 -0.061 0.000 1.063 3 I CA 0.000 61.197 61.300 -0.172 0.000 1.566 3 I CB 0.000 37.702 38.000 -0.497 0.000 1.214 4 V N 7.124 127.031 119.914 -0.010 0.000 2.448 4 V HA 0.612 4.741 4.120 0.014 0.000 0.295 4 V C -0.494 175.654 176.094 0.091 0.000 1.025 4 V CA -0.787 61.544 62.300 0.051 0.000 0.859 4 V CB 1.586 33.436 31.823 0.046 0.000 0.988 4 V HN 0.517 nan 8.190 nan 0.000 0.431 5 V N 4.147 124.138 119.914 0.128 0.000 2.350 5 V HA 0.426 4.554 4.120 0.014 0.000 0.276 5 V C 0.366 176.534 176.094 0.125 0.000 1.028 5 V CA -0.101 62.284 62.300 0.141 0.000 0.860 5 V CB 1.647 33.570 31.823 0.167 0.000 0.990 5 V HN 0.958 nan 8.190 nan 0.000 0.453 6 T N 5.934 120.554 114.554 0.109 0.000 2.824 6 T HA 0.584 4.942 4.350 0.014 0.000 0.280 6 T C -0.395 174.373 174.700 0.113 0.000 0.995 6 T CA -0.474 61.688 62.100 0.104 0.000 1.009 6 T CB 1.489 70.409 68.868 0.087 0.000 0.955 6 T HN 0.708 nan 8.240 nan 0.000 0.452 7 Q N 1.204 121.074 119.800 0.116 0.000 2.496 7 Q HA 0.446 4.794 4.340 0.014 0.000 0.286 7 Q C -0.907 175.155 176.000 0.103 0.000 1.103 7 Q CA -1.118 54.766 55.803 0.136 0.000 0.813 7 Q CB 1.879 30.710 28.738 0.155 0.000 1.444 7 Q HN 0.517 nan 8.270 nan 0.000 0.443 8 E N 0.303 120.564 120.200 0.101 0.000 2.373 8 E HA 0.002 4.361 4.350 0.014 0.000 0.267 8 E C 0.475 177.104 176.600 0.049 0.000 1.032 8 E CA 0.179 56.617 56.400 0.064 0.000 0.889 8 E CB 0.833 30.563 29.700 0.050 0.000 0.984 8 E HN 0.640 nan 8.360 nan 0.000 0.425 9 S N 1.797 117.516 115.700 0.031 0.000 2.368 9 S HA 0.087 4.565 4.470 0.014 0.000 0.224 9 S C 0.760 175.362 174.600 0.003 0.000 1.029 9 S CA 0.377 58.588 58.200 0.018 0.000 0.988 9 S CB 0.140 63.349 63.200 0.015 0.000 0.838 9 S HN 0.553 nan 8.310 nan 0.000 0.462 10 A N 0.126 122.944 122.820 -0.003 0.000 2.604 10 A HA 0.764 5.093 4.320 0.014 0.000 0.295 10 A C -1.552 176.020 177.584 -0.020 0.000 1.067 10 A CA -0.939 51.089 52.037 -0.016 0.000 0.683 10 A CB 0.959 19.935 19.000 -0.041 0.000 1.281 10 A HN 0.328 nan 8.150 nan 0.000 0.407 11 L N 0.375 121.585 121.223 -0.022 0.000 2.424 11 L HA 0.741 5.089 4.340 0.014 0.000 0.258 11 L C -0.574 176.272 176.870 -0.040 0.000 0.995 11 L CA -0.690 54.131 54.840 -0.032 0.000 0.821 11 L CB 2.795 44.836 42.059 -0.030 0.000 1.383 11 L HN 0.712 nan 8.230 nan 0.000 0.410 12 T N 0.022 114.546 114.554 -0.049 0.000 2.863 12 T HA 0.626 4.984 4.350 0.014 0.000 0.285 12 T C -0.668 174.012 174.700 -0.033 0.000 1.009 12 T CA -0.479 61.591 62.100 -0.050 0.000 0.989 12 T CB 2.192 71.016 68.868 -0.074 0.000 1.004 12 T HN 0.616 nan 8.240 nan 0.000 0.455 13 T N 1.267 115.812 114.554 -0.016 0.000 2.923 13 T HA 0.535 4.893 4.350 0.014 0.000 0.311 13 T C -0.700 174.005 174.700 0.009 0.000 1.183 13 T CA -0.564 61.527 62.100 -0.014 0.000 1.020 13 T CB 1.189 70.038 68.868 -0.033 0.000 1.165 13 T HN 0.536 nan 8.240 nan 0.000 0.482 14 S N 4.484 120.188 115.700 0.005 0.000 2.601 14 S HA 0.506 4.984 4.470 0.014 0.000 0.271 14 S C -2.383 172.221 174.600 0.007 0.000 1.305 14 S CA -0.999 57.212 58.200 0.019 0.000 1.022 14 S CB 0.679 63.887 63.200 0.013 0.000 0.940 14 S HN 0.647 nan 8.310 nan 0.000 0.525 15 P HA 0.180 nan 4.420 nan 0.000 0.269 15 P C 0.940 178.230 177.300 -0.016 0.000 1.215 15 P CA 0.581 63.682 63.100 0.001 0.000 0.780 15 P CB 0.185 31.892 31.700 0.011 0.000 0.898 16 G N 0.234 109.015 108.800 -0.032 0.000 2.225 16 G HA2 -0.177 3.791 3.960 0.014 0.000 0.254 16 G HA3 -0.177 3.791 3.960 0.014 0.000 0.254 16 G C 0.167 175.038 174.900 -0.048 0.000 0.988 16 G CA -0.040 45.036 45.100 -0.039 0.000 0.625 16 G HN 0.568 nan 8.290 nan 0.000 0.527 17 E N 0.470 120.641 120.200 -0.049 0.000 2.254 17 E HA 0.618 4.976 4.350 0.014 0.000 0.261 17 E C 0.016 176.568 176.600 -0.081 0.000 1.051 17 E CA -0.187 56.179 56.400 -0.056 0.000 0.902 17 E CB 0.862 30.535 29.700 -0.044 0.000 1.168 17 E HN 0.121 nan 8.360 nan 0.000 0.423 18 T N 0.647 115.151 114.554 -0.084 0.000 2.867 18 T HA 0.501 4.859 4.350 0.014 0.000 0.282 18 T C -0.237 174.397 174.700 -0.110 0.000 1.000 18 T CA -0.661 61.373 62.100 -0.109 0.000 1.042 18 T CB 0.885 69.694 68.868 -0.098 0.000 0.973 18 T HN 0.282 nan 8.240 nan 0.000 0.465 19 V N 0.639 120.467 119.914 -0.142 0.000 2.876 19 V HA 0.822 4.950 4.120 0.014 0.000 0.312 19 V C -0.338 175.652 176.094 -0.174 0.000 1.085 19 V CA -0.839 61.377 62.300 -0.141 0.000 0.945 19 V CB 2.026 33.760 31.823 -0.149 0.000 1.017 19 V HN 0.807 nan 8.190 nan 0.000 0.428 20 T N 4.873 119.338 114.554 -0.149 0.000 2.812 20 T HA 0.752 5.111 4.350 0.014 0.000 0.282 20 T C -0.768 173.839 174.700 -0.155 0.000 0.990 20 T CA -0.264 61.733 62.100 -0.172 0.000 0.960 20 T CB 1.274 70.068 68.868 -0.124 0.000 0.948 20 T HN 0.528 nan 8.240 nan 0.000 0.438 21 L N 3.573 124.657 121.223 -0.231 0.000 2.309 21 L HA 0.666 5.014 4.340 0.014 0.000 0.282 21 L C 1.009 177.849 176.870 -0.051 0.000 1.036 21 L CA -0.434 54.321 54.840 -0.140 0.000 0.806 21 L CB 1.604 43.534 42.059 -0.214 0.000 1.220 21 L HN 0.786 nan 8.230 nan 0.000 0.429 22 T N -1.655 112.981 114.554 0.138 0.000 2.949 22 T HA 0.690 5.048 4.350 0.014 0.000 0.287 22 T C -0.644 174.297 174.700 0.402 0.000 1.034 22 T CA -0.825 61.426 62.100 0.252 0.000 1.018 22 T CB 1.780 70.732 68.868 0.141 0.000 1.135 22 T HN 0.699 nan 8.240 nan 0.000 0.532 23 c N 2.558 121.362 118.600 0.341 0.000 2.620 23 c HA 0.737 5.315 4.570 0.014 0.000 0.356 23 c C -0.457 173.718 174.090 0.142 0.000 1.082 23 c CA -0.674 55.786 56.329 0.219 0.000 1.293 23 c CB -0.296 42.285 42.510 0.119 0.000 1.836 23 c HN 1.265 nan 8.230 nan 0.000 0.453 24 R N 3.623 124.192 120.500 0.115 0.000 2.787 24 R HA 0.853 5.201 4.340 0.014 0.000 0.271 24 R C -0.570 175.794 176.300 0.106 0.000 0.993 24 R CA -0.361 55.799 56.100 0.100 0.000 0.993 24 R CB 1.665 32.018 30.300 0.088 0.000 1.155 24 R HN 0.569 nan 8.270 nan 0.000 0.486 25 S N 0.150 115.918 115.700 0.112 0.000 2.475 25 S HA 0.134 4.612 4.470 0.014 0.000 0.298 25 S C 0.354 175.018 174.600 0.107 0.000 1.119 25 S CA -0.739 57.553 58.200 0.153 0.000 1.085 25 S CB 1.221 64.550 63.200 0.214 0.000 1.028 25 S HN 0.708 nan 8.310 nan 0.000 0.489 26 S N 2.932 118.682 115.700 0.084 0.000 3.048 26 S HA 0.305 4.783 4.470 0.014 0.000 0.254 26 S C -0.089 174.532 174.600 0.036 0.000 1.084 26 S CA -0.434 57.795 58.200 0.048 0.000 1.195 26 S CB -0.944 62.271 63.200 0.026 0.000 0.870 26 S HN 0.569 nan 8.310 nan 0.000 0.483 27 V N 1.140 121.073 119.914 0.031 0.000 2.737 27 V HA 0.532 4.660 4.120 0.014 0.000 0.298 27 V C 0.049 176.137 176.094 -0.010 0.000 1.163 27 V CA -0.362 61.943 62.300 0.007 0.000 0.925 27 V CB 1.788 33.626 31.823 0.025 0.000 1.037 27 V HN 0.636 nan 8.190 nan 0.000 0.433 28 T N -0.594 113.934 114.554 -0.044 0.000 2.841 28 T HA 0.388 4.747 4.350 0.014 0.000 0.276 28 T C 1.305 175.933 174.700 -0.119 0.000 1.003 28 T CA 0.240 62.303 62.100 -0.061 0.000 0.995 28 T CB 1.670 70.505 68.868 -0.055 0.000 1.260 28 T HN 0.809 nan 8.240 nan 0.000 0.581 29 T N -1.247 113.214 114.554 -0.155 0.000 3.007 29 T HA -0.040 4.319 4.350 0.014 0.000 0.270 29 T C 1.890 176.269 174.700 -0.536 0.000 1.107 29 T CA 1.159 63.090 62.100 -0.281 0.000 1.118 29 T CB -0.840 67.883 68.868 -0.241 0.000 0.889 29 T HN 0.468 nan 8.240 nan 0.000 0.506 30 S N 2.034 117.533 115.700 -0.335 0.000 2.555 30 S HA 0.053 4.531 4.470 0.014 0.000 0.230 30 S C 1.458 176.022 174.600 -0.061 0.000 0.978 30 S CA 0.503 58.555 58.200 -0.248 0.000 0.934 30 S CB -0.435 62.745 63.200 -0.034 0.000 0.766 30 S HN 0.693 nan 8.310 nan 0.000 0.533 31 N N 0.237 118.849 118.700 -0.147 0.000 2.336 31 N HA 0.133 4.882 4.740 0.014 0.000 0.189 31 N C -0.795 174.748 175.510 0.054 0.000 1.113 31 N CA -0.178 52.818 53.050 -0.091 0.000 0.858 31 N CB -0.154 38.205 38.487 -0.213 0.000 0.970 31 N HN 0.237 nan 8.380 nan 0.000 0.471 32 Y N 0.117 120.379 120.300 -0.062 0.000 2.950 32 Y HA -0.308 4.249 4.550 0.013 0.000 0.214 32 Y C 0.687 176.643 175.900 0.094 0.000 1.153 32 Y CA -0.276 57.814 58.100 -0.017 0.000 0.966 32 Y CB -2.441 35.950 38.460 -0.115 0.000 1.195 32 Y HN 0.058 nan 8.280 nan 0.000 0.507 33 A N 1.242 124.134 122.820 0.119 0.000 2.566 33 A HA 0.124 4.453 4.320 0.014 0.000 0.245 33 A C 0.664 178.282 177.584 0.055 0.000 1.056 33 A CA 0.055 52.130 52.037 0.064 0.000 0.757 33 A CB 0.094 19.110 19.000 0.026 0.000 0.979 33 A HN 0.650 nan 8.150 nan 0.000 0.508 34 N N 0.778 119.420 118.700 -0.097 0.000 2.443 34 N HA 0.529 5.277 4.740 0.014 0.000 0.293 34 N C -1.524 173.785 175.510 -0.335 0.000 1.159 34 N CA -0.136 52.837 53.050 -0.129 0.000 0.904 34 N CB 1.354 39.704 38.487 -0.228 0.000 1.214 34 N HN 0.721 nan 8.380 nan 0.000 0.513 35 W N 0.733 122.078 121.300 0.074 0.000 2.683 35 W HA 0.490 5.155 4.660 0.008 0.000 0.329 35 W C -0.811 175.801 176.519 0.154 0.000 1.037 35 W CA -0.554 56.880 57.345 0.147 0.000 1.232 35 W CB 1.313 30.869 29.460 0.161 0.000 1.390 35 W HN -0.024 nan 8.180 nan 0.000 0.465 36 V N 2.976 123.134 119.914 0.406 0.000 2.604 36 V HA 0.406 4.534 4.120 0.014 0.000 0.305 36 V C -0.426 175.874 176.094 0.343 0.000 1.043 36 V CA -1.142 61.367 62.300 0.349 0.000 0.888 36 V CB 1.741 33.796 31.823 0.387 0.000 0.995 36 V HN 0.516 nan 8.190 nan 0.000 0.429 37 Q N 2.819 122.701 119.800 0.137 0.000 2.293 37 Q HA 0.467 4.815 4.340 0.014 0.000 0.261 37 Q C -0.732 175.154 176.000 -0.190 0.000 0.960 37 Q CA -0.450 55.253 55.803 -0.167 0.000 0.882 37 Q CB 1.751 30.344 28.738 -0.243 0.000 1.275 37 Q HN 0.839 nan 8.270 nan 0.000 0.445 38 E N 4.174 124.173 120.200 -0.336 0.000 2.114 38 E HA 0.269 4.627 4.350 0.014 0.000 0.266 38 E C -1.227 175.139 176.600 -0.390 0.000 0.896 38 E CA -0.407 55.650 56.400 -0.573 0.000 0.750 38 E CB 0.973 30.284 29.700 -0.649 0.000 1.121 38 E HN 0.401 nan 8.360 nan 0.000 0.413 39 K N 4.385 124.593 120.400 -0.321 0.000 2.118 39 K HA 0.372 4.700 4.320 0.014 0.000 0.254 39 K C -2.335 174.150 176.600 -0.191 0.000 0.961 39 K CA -2.246 53.924 56.287 -0.196 0.000 0.876 39 K CB 1.286 33.715 32.500 -0.119 0.000 1.077 39 K HN 0.436 nan 8.250 nan 0.000 0.440 40 P HA -0.108 nan 4.420 nan 0.000 0.257 40 P C -0.086 177.148 177.300 -0.110 0.000 1.153 40 P CA 1.369 64.398 63.100 -0.118 0.000 0.762 40 P CB -0.389 31.270 31.700 -0.068 0.000 0.743 41 D N 1.657 121.970 120.400 -0.145 0.000 3.149 41 D HA -0.126 4.522 4.640 0.014 0.000 0.210 41 D C 0.515 176.821 176.300 0.010 0.000 1.041 41 D CA 0.197 54.170 54.000 -0.045 0.000 0.929 41 D CB -2.769 38.033 40.800 0.004 0.000 1.064 41 D HN 0.708 nan 8.370 nan 0.000 0.448 42 H N -2.097 116.947 119.070 -0.043 0.000 2.791 42 H HA -0.139 4.424 4.556 0.010 0.000 0.302 42 H C 0.275 175.607 175.328 0.006 0.000 1.198 42 H CA 1.318 57.367 56.048 0.001 0.000 1.145 42 H CB -1.763 28.087 29.762 0.147 0.000 1.385 42 H HN 0.813 nan 8.280 nan 0.000 0.409 43 L N 0.830 121.986 121.223 -0.112 0.000 2.261 43 L HA 0.343 4.692 4.340 0.014 0.000 0.289 43 L C 0.436 177.213 176.870 -0.156 0.000 1.059 43 L CA -0.087 54.732 54.840 -0.034 0.000 0.816 43 L CB 0.279 42.309 42.059 -0.048 0.000 1.191 43 L HN -0.069 nan 8.230 nan 0.000 0.431 44 F N 1.339 121.292 119.950 0.004 0.000 2.458 44 F HA 0.624 5.155 4.527 0.006 0.000 0.330 44 F C 0.558 176.351 175.800 -0.011 0.000 1.082 44 F CA -0.421 57.576 58.000 -0.005 0.000 0.995 44 F CB 2.229 41.215 39.000 -0.023 0.000 1.170 44 F HN 0.244 nan 8.300 nan 0.000 0.478 45 T N 1.395 116.052 114.554 0.171 0.000 3.041 45 T HA 0.562 4.920 4.350 0.014 0.000 0.321 45 T C -0.541 174.209 174.700 0.082 0.000 1.184 45 T CA -0.655 61.497 62.100 0.086 0.000 1.050 45 T CB 0.927 69.807 68.868 0.021 0.000 1.159 45 T HN 0.883 nan 8.240 nan 0.000 0.469 46 G N 3.195 112.031 108.800 0.061 0.000 2.390 46 G HA2 0.538 4.506 3.960 0.014 0.000 0.270 46 G HA3 0.538 4.506 3.960 0.014 0.000 0.270 46 G C 0.614 175.534 174.900 0.032 0.000 1.211 46 G CA -0.547 44.589 45.100 0.060 0.000 0.842 46 G HN 0.748 nan 8.290 nan 0.000 0.519 47 L N 2.010 123.270 121.223 0.062 0.000 2.433 47 L HA 0.390 4.739 4.340 0.014 0.000 0.200 47 L C 0.298 177.216 176.870 0.079 0.000 1.059 47 L CA 0.296 55.137 54.840 0.001 0.000 0.835 47 L CB -0.044 41.986 42.059 -0.047 0.000 1.076 47 L HN 0.290 nan 8.230 nan 0.000 0.481 48 I N -0.015 120.661 120.570 0.176 0.000 2.647 48 I HA 0.576 4.754 4.170 0.014 0.000 0.295 48 I C -0.161 176.058 176.117 0.170 0.000 1.078 48 I CA -0.297 61.126 61.300 0.206 0.000 1.048 48 I CB 1.491 39.707 38.000 0.360 0.000 1.239 48 I HN -0.013 nan 8.210 nan 0.000 0.421 49 G N 1.732 110.611 108.800 0.132 0.000 2.574 49 G HA2 0.553 4.521 3.960 0.014 0.000 0.299 49 G HA3 0.553 4.521 3.960 0.014 0.000 0.299 49 G C 0.201 175.190 174.900 0.147 0.000 1.298 49 G CA -0.370 44.797 45.100 0.112 0.000 0.952 49 G HN 1.022 nan 8.290 nan 0.000 0.477 50 G N -0.031 108.888 108.800 0.199 0.000 2.371 50 G HA2 0.045 4.014 3.960 0.014 0.000 0.299 50 G HA3 0.045 4.014 3.960 0.014 0.000 0.299 50 G C 1.082 176.050 174.900 0.114 0.000 1.014 50 G CA 1.206 46.437 45.100 0.219 0.000 1.097 50 G HN 2.016 nan 8.290 nan 0.000 0.512 51 T N -1.746 112.882 114.554 0.124 0.000 12.655 51 T HA -0.407 3.951 4.350 0.014 0.000 0.417 51 T C 1.354 176.144 174.700 0.151 0.000 1.457 51 T CA 2.740 64.911 62.100 0.118 0.000 2.398 51 T CB -1.277 67.605 68.868 0.024 0.000 2.819 51 T HN 2.081 nan 8.240 nan 0.000 0.750 52 N N 0.729 119.495 118.700 0.110 0.000 2.193 52 N HA 0.201 4.950 4.740 0.014 0.000 0.236 52 N C -0.805 174.756 175.510 0.085 0.000 1.347 52 N CA -0.139 52.969 53.050 0.096 0.000 0.812 52 N CB -0.344 38.178 38.487 0.059 0.000 1.297 52 N HN 0.621 nan 8.380 nan 0.000 0.499 53 N N 1.024 119.780 118.700 0.093 0.000 2.420 53 N HA 0.164 4.912 4.740 0.014 0.000 0.249 53 N C -0.564 174.996 175.510 0.084 0.000 1.033 53 N CA -0.634 52.462 53.050 0.077 0.000 0.944 53 N CB 0.876 39.406 38.487 0.071 0.000 1.113 53 N HN 0.202 nan 8.380 nan 0.000 0.502 54 R N 3.184 123.730 120.500 0.077 0.000 2.442 54 R HA 0.282 4.631 4.340 0.014 0.000 0.291 54 R C -0.173 176.162 176.300 0.058 0.000 1.069 54 R CA -0.407 55.740 56.100 0.078 0.000 1.022 54 R CB 0.540 30.890 30.300 0.084 0.000 0.976 54 R HN 0.538 nan 8.270 nan 0.000 0.443 55 A N 6.404 129.253 122.820 0.048 0.000 2.448 55 A HA 0.250 4.578 4.320 0.014 0.000 0.239 55 A C -1.987 175.615 177.584 0.029 0.000 1.080 55 A CA -1.101 50.955 52.037 0.032 0.000 0.779 55 A CB -0.318 18.695 19.000 0.021 0.000 1.026 55 A HN 0.738 nan 8.150 nan 0.000 0.499 56 P HA 0.226 nan 4.420 nan 0.000 0.268 56 P C 0.894 178.208 177.300 0.024 0.000 1.205 56 P CA 1.296 64.411 63.100 0.024 0.000 0.771 56 P CB 0.906 32.618 31.700 0.019 0.000 0.858 57 G N 1.504 110.322 108.800 0.031 0.000 2.284 57 G HA2 -0.249 3.719 3.960 0.014 0.000 0.247 57 G HA3 -0.249 3.719 3.960 0.014 0.000 0.247 57 G C 0.103 175.030 174.900 0.044 0.000 1.012 57 G CA 0.088 45.208 45.100 0.034 0.000 0.618 57 G HN 0.565 nan 8.290 nan 0.000 0.521 58 V N 3.398 123.335 119.914 0.039 0.000 2.585 58 V HA 0.313 4.441 4.120 0.014 0.000 0.296 58 V C -1.110 175.069 176.094 0.141 0.000 1.035 58 V CA -0.577 61.751 62.300 0.046 0.000 1.084 58 V CB 0.899 32.718 31.823 -0.007 0.000 0.953 58 V HN 0.217 nan 8.190 nan 0.000 0.483 59 P HA 0.010 nan 4.420 nan 0.000 0.265 59 P C 0.581 178.034 177.300 0.255 0.000 1.187 59 P CA 0.346 63.605 63.100 0.265 0.000 0.766 59 P CB 0.584 32.494 31.700 0.351 0.000 0.820 60 A N 4.715 127.610 122.820 0.124 0.000 2.024 60 A HA -0.231 4.097 4.320 0.014 0.000 0.220 60 A C 1.892 179.498 177.584 0.036 0.000 1.164 60 A CA 1.526 53.609 52.037 0.078 0.000 0.643 60 A CB -0.883 18.140 19.000 0.038 0.000 0.806 60 A HN 0.690 nan 8.150 nan 0.000 0.451 61 R N -1.767 118.709 120.500 -0.039 0.000 2.293 61 R HA 0.009 4.357 4.340 0.014 0.000 0.219 61 R C -0.611 175.503 176.300 -0.310 0.000 1.091 61 R CA 0.488 56.462 56.100 -0.209 0.000 1.004 61 R CB -0.554 29.547 30.300 -0.332 0.000 0.865 61 R HN 0.351 nan 8.270 nan 0.000 0.469 62 F N 1.834 121.763 119.950 -0.035 0.000 2.410 62 F HA 0.310 4.848 4.527 0.019 0.000 0.349 62 F C 0.313 176.078 175.800 -0.060 0.000 1.117 62 F CA -0.554 57.411 58.000 -0.059 0.000 1.104 62 F CB 1.718 40.710 39.000 -0.014 0.000 1.122 62 F HN 0.043 nan 8.300 nan 0.000 0.483 63 S N 1.612 117.339 115.700 0.045 0.000 2.547 63 S HA 0.857 5.335 4.470 0.014 0.000 0.281 63 S C -0.559 174.010 174.600 -0.052 0.000 1.118 63 S CA -0.861 57.344 58.200 0.009 0.000 0.947 63 S CB 1.582 64.770 63.200 -0.021 0.000 1.053 63 S HN 0.877 nan 8.310 nan 0.000 0.482 64 G N 0.829 109.631 108.800 0.002 0.000 2.410 64 G HA2 0.732 4.700 3.960 0.014 0.000 0.330 64 G HA3 0.732 4.700 3.960 0.014 0.000 0.330 64 G C -0.341 174.581 174.900 0.037 0.000 1.142 64 G CA -0.257 44.853 45.100 0.017 0.000 0.902 64 G HN 1.733 nan 8.290 nan 0.000 0.491 65 S N -0.461 115.274 115.700 0.058 0.000 2.683 65 S HA 0.645 5.123 4.470 0.014 0.000 0.269 65 S C -2.069 172.576 174.600 0.074 0.000 1.165 65 S CA -0.766 57.461 58.200 0.045 0.000 0.840 65 S CB 1.486 64.688 63.200 0.003 0.000 1.169 65 S HN 0.686 nan 8.310 nan 0.000 0.490 66 L N 1.128 122.379 121.223 0.047 0.000 2.349 66 L HA 0.677 5.025 4.340 0.014 0.000 0.278 66 L C -1.281 175.609 176.870 0.032 0.000 0.996 66 L CA -0.660 54.210 54.840 0.050 0.000 0.825 66 L CB 1.115 43.191 42.059 0.028 0.000 1.243 66 L HN 0.772 nan 8.230 nan 0.000 0.412 67 I N 4.375 124.968 120.570 0.039 0.000 2.411 67 I HA 0.593 4.771 4.170 0.014 0.000 0.284 67 I C 0.981 177.115 176.117 0.029 0.000 1.012 67 I CA -0.405 60.910 61.300 0.025 0.000 1.119 67 I CB 1.278 39.289 38.000 0.018 0.000 1.261 67 I HN 0.758 nan 8.210 nan 0.000 0.448 68 G N 5.957 114.770 108.800 0.021 0.000 2.596 68 G HA2 -0.272 3.697 3.960 0.014 0.000 0.295 68 G HA3 -0.272 3.697 3.960 0.014 0.000 0.295 68 G C 0.249 175.165 174.900 0.027 0.000 1.240 68 G CA 0.278 45.392 45.100 0.022 0.000 0.985 68 G HN 0.666 nan 8.290 nan 0.000 0.555 69 D N 1.922 122.341 120.400 0.032 0.000 2.325 69 D HA 0.191 4.840 4.640 0.014 0.000 0.234 69 D C 0.938 177.268 176.300 0.050 0.000 1.122 69 D CA 0.821 54.842 54.000 0.036 0.000 0.850 69 D CB 0.247 41.068 40.800 0.036 0.000 0.921 69 D HN 0.385 nan 8.370 nan 0.000 0.513 70 K N 0.158 120.595 120.400 0.061 0.000 2.395 70 K HA 0.665 4.993 4.320 0.014 0.000 0.247 70 K C -0.606 176.063 176.600 0.116 0.000 0.973 70 K CA -0.848 55.493 56.287 0.090 0.000 0.828 70 K CB 2.666 35.228 32.500 0.104 0.000 1.272 70 K HN -0.126 nan 8.250 nan 0.000 0.439 71 A N 0.899 123.818 122.820 0.166 0.000 2.322 71 A HA 0.732 5.060 4.320 0.014 0.000 0.269 71 A C -0.770 177.051 177.584 0.396 0.000 1.094 71 A CA -0.230 51.963 52.037 0.259 0.000 0.807 71 A CB 0.669 19.831 19.000 0.270 0.000 1.047 71 A HN 0.703 nan 8.150 nan 0.000 0.487 72 A N 0.693 123.714 122.820 0.334 0.000 2.515 72 A HA 0.668 4.997 4.320 0.014 0.000 0.298 72 A C -1.370 176.028 177.584 -0.310 0.000 1.059 72 A CA -0.430 51.658 52.037 0.086 0.000 0.698 72 A CB 1.302 20.302 19.000 0.001 0.000 1.289 72 A HN 1.636 nan 8.150 nan 0.000 0.404 73 L N 1.048 121.751 121.223 -0.867 0.000 2.356 73 L HA 0.788 5.136 4.340 0.014 0.000 0.277 73 L C -0.572 175.965 176.870 -0.555 0.000 0.996 73 L CA 0.338 54.553 54.840 -1.041 0.000 0.822 73 L CB 2.159 43.136 42.059 -1.804 0.000 1.256 73 L HN 0.642 nan 8.230 nan 0.000 0.413 74 T N 6.392 120.733 114.554 -0.354 0.000 2.812 74 T HA 0.595 4.953 4.350 0.014 0.000 0.282 74 T C -0.319 174.230 174.700 -0.252 0.000 0.990 74 T CA -0.133 61.810 62.100 -0.261 0.000 0.960 74 T CB 0.876 69.637 68.868 -0.178 0.000 0.948 74 T HN 0.416 nan 8.240 nan 0.000 0.438 75 I N 3.256 123.649 120.570 -0.295 0.000 2.354 75 I HA 0.264 4.442 4.170 0.014 0.000 0.286 75 I C 0.249 176.189 176.117 -0.295 0.000 1.007 75 I CA -0.659 60.405 61.300 -0.393 0.000 1.167 75 I CB 1.275 38.997 38.000 -0.464 0.000 1.320 75 I HN 0.478 nan 8.210 nan 0.000 0.458 76 T N 4.572 118.966 114.554 -0.267 0.000 2.728 76 T HA 0.393 4.751 4.350 0.014 0.000 0.296 76 T C 0.830 175.424 174.700 -0.178 0.000 0.940 76 T CA -0.118 61.872 62.100 -0.183 0.000 1.013 76 T CB 1.018 69.804 68.868 -0.137 0.000 0.912 76 T HN 1.023 nan 8.240 nan 0.000 0.484 77 G N 2.865 111.581 108.800 -0.141 0.000 2.289 77 G HA2 0.009 3.977 3.960 0.014 0.000 0.280 77 G HA3 0.009 3.977 3.960 0.014 0.000 0.280 77 G C 0.262 175.081 174.900 -0.137 0.000 1.089 77 G CA -0.427 44.604 45.100 -0.115 0.000 0.939 77 G HN 1.189 nan 8.290 nan 0.000 0.499 78 A N -0.384 122.346 122.820 -0.150 0.000 2.561 78 A HA 0.491 4.820 4.320 0.014 0.000 0.234 78 A C 0.750 178.288 177.584 -0.077 0.000 1.055 78 A CA 0.912 52.859 52.037 -0.150 0.000 0.756 78 A CB 0.293 19.217 19.000 -0.126 0.000 0.986 78 A HN 0.746 nan 8.150 nan 0.000 0.505 79 Q N -0.092 119.677 119.800 -0.052 0.000 2.240 79 Q HA 0.396 4.745 4.340 0.014 0.000 0.260 79 Q C 1.402 177.427 176.000 0.042 0.000 1.018 79 Q CA -0.014 55.788 55.803 -0.002 0.000 0.898 79 Q CB 1.258 29.999 28.738 0.005 0.000 1.301 79 Q HN 0.905 nan 8.270 nan 0.000 0.469 80 T N -2.698 111.884 114.554 0.047 0.000 2.833 80 T HA -0.194 4.164 4.350 0.014 0.000 0.269 80 T C 1.284 176.038 174.700 0.089 0.000 1.054 80 T CA 1.614 63.756 62.100 0.070 0.000 1.135 80 T CB -0.222 68.676 68.868 0.050 0.000 0.869 80 T HN 0.794 nan 8.240 nan 0.000 0.466 81 E N 1.219 121.469 120.200 0.083 0.000 2.472 81 E HA -0.123 4.235 4.350 0.014 0.000 0.200 81 E C 0.763 177.453 176.600 0.150 0.000 1.046 81 E CA 0.911 57.369 56.400 0.098 0.000 0.871 81 E CB -0.272 29.482 29.700 0.089 0.000 0.806 81 E HN 0.421 nan 8.360 nan 0.000 0.533 82 D N 1.314 121.821 120.400 0.178 0.000 2.339 82 D HA -0.022 4.626 4.640 0.014 0.000 0.217 82 D C -0.030 176.442 176.300 0.287 0.000 1.050 82 D CA 0.170 54.342 54.000 0.286 0.000 0.856 82 D CB 0.032 40.983 40.800 0.251 0.000 0.922 82 D HN 0.356 nan 8.370 nan 0.000 0.518 83 E N 0.919 121.237 120.200 0.197 0.000 2.406 83 E HA 0.281 4.639 4.350 0.014 0.000 0.258 83 E C -0.503 176.187 176.600 0.150 0.000 1.043 83 E CA -0.188 56.326 56.400 0.190 0.000 0.929 83 E CB 0.280 30.097 29.700 0.195 0.000 0.969 83 E HN 0.129 nan 8.360 nan 0.000 0.462 84 A N 4.126 127.024 122.820 0.131 0.000 2.410 84 A HA 0.429 4.758 4.320 0.014 0.000 0.300 84 A C -1.493 176.008 177.584 -0.140 0.000 1.077 84 A CA -0.848 51.154 52.037 -0.059 0.000 0.610 84 A CB 0.560 19.443 19.000 -0.195 0.000 1.371 84 A HN 0.538 nan 8.150 nan 0.000 0.510 85 I N 0.166 120.553 120.570 -0.305 0.000 2.460 85 I HA 0.531 4.709 4.170 0.014 0.000 0.298 85 I C -1.373 174.424 176.117 -0.534 0.000 0.989 85 I CA -0.468 60.654 61.300 -0.298 0.000 1.173 85 I CB 1.518 39.364 38.000 -0.256 0.000 1.338 85 I HN 0.559 nan 8.210 nan 0.000 0.456 86 Y N 5.015 125.229 120.300 -0.144 0.000 2.331 86 Y HA 0.516 5.075 4.550 0.015 0.000 0.334 86 Y C -0.620 175.272 175.900 -0.013 0.000 0.960 86 Y CA -0.555 57.591 58.100 0.077 0.000 1.130 86 Y CB 1.289 39.890 38.460 0.234 0.000 1.164 86 Y HN 0.283 nan 8.280 nan 0.000 0.458 87 F N 2.533 122.699 119.950 0.360 0.000 2.458 87 F HA 0.629 5.162 4.527 0.009 0.000 0.330 87 F C 0.241 176.079 175.800 0.063 0.000 1.082 87 F CA -1.041 57.120 58.000 0.268 0.000 0.995 87 F CB 1.193 40.397 39.000 0.340 0.000 1.170 87 F HN 0.529 nan 8.300 nan 0.000 0.478 88 c N 1.077 119.645 118.600 -0.053 0.000 2.529 88 c HA 0.990 5.568 4.570 0.014 0.000 0.329 88 c C -0.406 173.464 174.090 -0.366 0.000 1.194 88 c CA -0.790 55.155 56.329 -0.640 0.000 1.779 88 c CB 0.530 42.234 42.510 -1.343 0.000 2.322 88 c HN 1.067 nan 8.230 nan 0.000 0.500 89 A N 3.208 125.720 122.820 -0.513 0.000 2.393 89 A HA 0.841 5.170 4.320 0.014 0.000 0.306 89 A C -1.056 176.478 177.584 -0.083 0.000 1.050 89 A CA -0.567 51.140 52.037 -0.550 0.000 0.724 89 A CB 0.874 19.050 19.000 -1.374 0.000 1.248 89 A HN 1.017 nan 8.150 nan 0.000 0.424 90 L N 2.110 123.384 121.223 0.085 0.000 2.346 90 L HA 0.480 4.828 4.340 0.014 0.000 0.274 90 L C -0.569 176.229 176.870 -0.120 0.000 1.007 90 L CA -0.558 54.279 54.840 -0.004 0.000 0.818 90 L CB 1.912 43.849 42.059 -0.204 0.000 1.284 90 L HN 0.871 nan 8.230 nan 0.000 0.424 91 W N 3.426 124.296 121.300 -0.716 0.000 2.361 91 W HA 0.338 5.007 4.660 0.016 0.000 0.309 91 W C -1.698 174.272 176.519 -0.915 0.000 1.122 91 W CA -0.478 56.202 57.345 -1.109 0.000 1.208 91 W CB 1.125 29.806 29.460 -1.297 0.000 1.246 91 W HN 0.430 nan 8.180 nan 0.000 0.490 92 Y N 5.737 125.441 120.300 -0.993 0.000 2.837 92 Y HA 0.126 4.684 4.550 0.014 0.000 0.356 92 Y C 1.157 176.427 175.900 -1.049 0.000 1.035 92 Y CA -0.114 57.465 58.100 -0.870 0.000 1.165 92 Y CB 0.645 38.605 38.460 -0.833 0.000 1.147 92 Y HN 0.656 nan 8.280 nan 0.000 0.628 93 S N 0.781 115.792 115.700 -1.149 0.000 1.794 93 S HA -0.334 4.144 4.470 0.014 0.000 0.226 93 S C 0.867 174.785 174.600 -1.137 0.000 0.924 93 S CA 2.357 60.081 58.200 -0.793 0.000 1.546 93 S CB -0.821 62.197 63.200 -0.303 0.000 2.033 93 S HN 0.864 nan 8.310 nan 0.000 0.543 94 N N 0.869 118.795 118.700 -1.291 0.000 2.228 94 N HA 0.233 4.982 4.740 0.014 0.000 0.237 94 N C -0.605 174.550 175.510 -0.593 0.000 1.382 94 N CA 0.460 52.953 53.050 -0.927 0.000 0.787 94 N CB -0.535 37.789 38.487 -0.271 0.000 1.320 94 N HN 0.905 nan 8.380 nan 0.000 0.507 95 H N -4.168 114.316 119.070 -0.976 0.000 3.014 95 H HA 0.674 5.238 4.556 0.014 0.000 0.337 95 H C -1.988 173.236 175.328 -0.173 0.000 1.320 95 H CA -1.096 54.769 56.048 -0.306 0.000 1.128 95 H CB 0.576 30.268 29.762 -0.116 0.000 1.862 95 H HN -0.012 nan 8.280 nan 0.000 0.536 96 W N 1.160 122.575 121.300 0.192 0.000 2.689 96 W HA 0.630 5.303 4.660 0.021 0.000 0.340 96 W C -1.203 175.439 176.519 0.204 0.000 1.060 96 W CA -0.962 56.475 57.345 0.154 0.000 1.218 96 W CB 2.399 31.951 29.460 0.152 0.000 1.410 96 W HN 0.469 nan 8.180 nan 0.000 0.528 97 V N 3.366 123.548 119.914 0.448 0.000 2.531 97 V HA 0.412 4.540 4.120 0.014 0.000 0.301 97 V C -0.690 175.579 176.094 0.293 0.000 1.034 97 V CA -1.045 61.489 62.300 0.390 0.000 0.865 97 V CB 0.953 32.984 31.823 0.347 0.000 0.995 97 V HN 0.300 nan 8.190 nan 0.000 0.424 98 F N 2.086 122.144 119.950 0.179 0.000 2.377 98 F HA 0.718 5.251 4.527 0.010 0.000 0.328 98 F C 1.164 177.057 175.800 0.154 0.000 1.094 98 F CA 0.144 58.223 58.000 0.133 0.000 1.093 98 F CB 1.409 40.446 39.000 0.062 0.000 1.214 98 F HN 0.591 nan 8.300 nan 0.000 0.518 99 G N 0.277 109.288 108.800 0.351 0.000 2.580 99 G HA2 0.392 4.360 3.960 0.014 0.000 0.278 99 G HA3 0.392 4.360 3.960 0.014 0.000 0.278 99 G C 0.934 176.054 174.900 0.366 0.000 1.212 99 G CA -0.306 44.956 45.100 0.271 0.000 0.939 99 G HN 0.896 nan 8.290 nan 0.000 0.513 100 G N -1.471 107.480 108.800 0.252 0.000 2.650 100 G HA2 0.457 4.425 3.960 0.014 0.000 0.214 100 G HA3 0.457 4.425 3.960 0.014 0.000 0.214 100 G C 0.979 175.988 174.900 0.181 0.000 1.136 100 G CA 0.976 46.223 45.100 0.245 0.000 0.789 100 G HN 1.984 nan 8.290 nan 0.000 0.536 101 G N -1.715 107.093 108.800 0.013 0.000 2.785 101 G HA2 0.122 4.090 3.960 0.014 0.000 0.686 101 G HA3 0.122 4.090 3.960 0.014 0.000 0.686 101 G C -0.560 174.234 174.900 -0.178 0.000 1.155 101 G CA -0.371 44.437 45.100 -0.487 0.000 0.760 101 G HN 0.548 nan 8.290 nan 0.000 0.624 102 T N 2.306 116.787 114.554 -0.121 0.000 2.786 102 T HA 0.518 4.877 4.350 0.014 0.000 0.283 102 T C 0.406 175.116 174.700 0.017 0.000 0.992 102 T CA -0.547 61.563 62.100 0.017 0.000 0.954 102 T CB 1.534 70.477 68.868 0.125 0.000 0.934 102 T HN 0.737 nan 8.240 nan 0.000 0.440 103 K N 3.656 124.055 120.400 -0.003 0.000 2.297 103 K HA 0.409 4.737 4.320 0.014 0.000 0.286 103 K C -0.798 175.833 176.600 0.053 0.000 1.053 103 K CA -0.684 55.605 56.287 0.004 0.000 0.940 103 K CB 0.440 32.916 32.500 -0.040 0.000 1.019 103 K HN 0.351 nan 8.250 nan 0.000 0.475 104 L N 4.504 125.808 121.223 0.134 0.000 2.272 104 L HA 0.348 4.696 4.340 0.014 0.000 0.289 104 L C -0.491 176.434 176.870 0.092 0.000 1.032 104 L CA 0.268 55.189 54.840 0.135 0.000 0.810 104 L CB 1.611 43.824 42.059 0.256 0.000 1.205 104 L HN 0.734 nan 8.230 nan 0.000 0.422 105 T N 4.584 119.153 114.554 0.025 0.000 2.893 105 T HA 0.608 4.966 4.350 0.014 0.000 0.281 105 T C -0.616 174.116 174.700 0.053 0.000 1.027 105 T CA -0.527 61.583 62.100 0.016 0.000 0.953 105 T CB 0.840 69.641 68.868 -0.113 0.000 1.434 105 T HN 0.448 nan 8.240 nan 0.000 0.597 106 L N 0.986 122.322 121.223 0.187 0.000 2.377 106 L HA 0.541 4.889 4.340 0.014 0.000 0.270 106 L C 0.837 177.829 176.870 0.203 0.000 0.991 106 L CA -0.632 54.387 54.840 0.298 0.000 0.851 106 L CB 1.429 43.606 42.059 0.197 0.000 1.218 106 L HN 0.891 nan 8.230 nan 0.000 0.420 107 G N 0.864 109.775 108.800 0.185 0.000 3.324 107 G HA2 0.341 4.309 3.960 0.014 0.000 0.251 107 G HA3 0.341 4.309 3.960 0.014 0.000 0.251 107 G C 0.147 174.965 174.900 -0.137 0.000 1.072 107 G CA 0.501 45.606 45.100 0.009 0.000 0.787 107 G HN 0.566 nan 8.290 nan 0.000 0.537 108 S N -0.961 114.609 115.700 -0.217 0.000 2.636 108 S HA 0.506 4.985 4.470 0.014 0.000 0.268 108 S C -1.629 172.907 174.600 -0.106 0.000 1.159 108 S CA -0.875 57.176 58.200 -0.248 0.000 0.815 108 S CB 1.813 64.740 63.200 -0.455 0.000 1.130 108 S HN -0.074 nan 8.310 nan 0.000 0.471 109 E N 1.474 121.646 120.200 -0.047 0.000 2.373 109 E HA 0.369 4.728 4.350 0.014 0.000 0.267 109 E C -0.383 176.310 176.600 0.156 0.000 1.032 109 E CA -0.090 56.344 56.400 0.056 0.000 0.889 109 E CB 0.336 30.057 29.700 0.035 0.000 0.984 109 E HN 0.446 nan 8.360 nan 0.000 0.425 110 K N 1.030 121.567 120.400 0.229 0.000 2.414 110 K HA 0.232 4.560 4.320 0.014 0.000 0.272 110 K C -0.111 176.653 176.600 0.275 0.000 0.993 110 K CA 0.148 56.628 56.287 0.322 0.000 0.964 110 K CB 0.674 33.313 32.500 0.232 0.000 0.925 110 K HN 0.266 nan 8.250 nan 0.000 0.487 111 S N 1.093 117.007 115.700 0.357 0.000 2.614 111 S HA 0.247 4.725 4.470 0.014 0.000 0.288 111 S C -0.829 173.938 174.600 0.278 0.000 1.137 111 S CA -0.698 57.658 58.200 0.261 0.000 0.992 111 S CB 1.313 64.635 63.200 0.202 0.000 1.026 111 S HN 0.510 nan 8.310 nan 0.000 0.486 112 S N 4.898 120.725 115.700 0.210 0.000 2.585 112 S HA 0.435 4.914 4.470 0.014 0.000 0.273 112 S C -2.367 172.265 174.600 0.053 0.000 1.339 112 S CA -0.793 57.502 58.200 0.158 0.000 1.028 112 S CB 0.576 63.872 63.200 0.160 0.000 0.906 112 S HN 0.660 nan 8.310 nan 0.000 0.528 113 P HA 0.109 nan 4.420 nan 0.000 0.276 113 P C -0.927 176.380 177.300 0.010 0.000 1.230 113 P CA -0.254 62.842 63.100 -0.007 0.000 0.776 113 P CB 0.790 32.322 31.700 -0.280 0.000 0.888 114 S N 2.482 118.215 115.700 0.055 0.000 2.430 114 S HA 0.325 4.804 4.470 0.014 0.000 0.289 114 S C -0.208 174.387 174.600 -0.008 0.000 1.143 114 S CA -0.571 57.640 58.200 0.019 0.000 1.067 114 S CB -0.340 62.879 63.200 0.032 0.000 0.964 114 S HN 0.189 nan 8.310 nan 0.000 0.485 115 V N 5.318 125.200 119.914 -0.052 0.000 2.472 115 V HA 0.596 4.725 4.120 0.014 0.000 0.290 115 V C 0.139 176.160 176.094 -0.121 0.000 1.037 115 V CA -0.592 61.651 62.300 -0.094 0.000 0.908 115 V CB 1.797 33.543 31.823 -0.128 0.000 0.985 115 V HN 0.890 nan 8.190 nan 0.000 0.454 116 T N 5.437 119.897 114.554 -0.157 0.000 2.928 116 T HA 0.577 4.935 4.350 0.014 0.000 0.296 116 T C -1.039 173.454 174.700 -0.346 0.000 1.000 116 T CA -0.331 61.597 62.100 -0.287 0.000 0.989 116 T CB 1.615 70.275 68.868 -0.347 0.000 1.005 116 T HN 0.452 nan 8.240 nan 0.000 0.442 117 L N 3.642 124.636 121.223 -0.381 0.000 2.341 117 L HA 0.801 5.149 4.340 0.014 0.000 0.278 117 L C -1.804 174.889 176.870 -0.296 0.000 1.005 117 L CA -0.557 54.148 54.840 -0.226 0.000 0.818 117 L CB 0.615 42.621 42.059 -0.089 0.000 1.259 117 L HN 0.547 nan 8.230 nan 0.000 0.418 118 F N 5.963 125.947 119.950 0.055 0.000 2.495 118 F HA 0.675 5.210 4.527 0.013 0.000 0.327 118 F C -2.010 173.783 175.800 -0.010 0.000 1.103 118 F CA -1.808 56.206 58.000 0.024 0.000 0.949 118 F CB 1.522 40.524 39.000 0.004 0.000 1.142 118 F HN 0.407 nan 8.300 nan 0.000 0.457 119 P HA 0.235 nan 4.420 nan 0.000 0.276 119 P C -2.742 174.427 177.300 -0.218 0.000 1.252 119 P CA -1.720 61.338 63.100 -0.070 0.000 0.802 119 P CB 0.374 32.115 31.700 0.069 0.000 1.035 120 P HA 0.033 nan 4.420 nan 0.000 0.271 120 P C 0.246 177.378 177.300 -0.281 0.000 1.216 120 P CA 0.186 62.996 63.100 -0.483 0.000 0.776 120 P CB 0.223 31.437 31.700 -0.810 0.000 0.881 121 S N 0.989 116.582 115.700 -0.178 0.000 2.614 121 S HA 0.102 4.580 4.470 0.014 0.000 0.265 121 S C 1.525 176.078 174.600 -0.078 0.000 1.303 121 S CA 0.086 58.227 58.200 -0.098 0.000 1.000 121 S CB 0.218 63.370 63.200 -0.080 0.000 0.935 121 S HN 0.511 nan 8.310 nan 0.000 0.551 122 S N 0.718 116.401 115.700 -0.028 0.000 2.383 122 S HA -0.046 4.432 4.470 0.014 0.000 0.227 122 S C 2.039 176.630 174.600 -0.014 0.000 1.026 122 S CA 0.974 59.173 58.200 -0.002 0.000 0.981 122 S CB -1.595 61.617 63.200 0.019 0.000 0.818 122 S HN 1.052 nan 8.310 nan 0.000 0.472 123 E N 1.887 122.073 120.200 -0.024 0.000 2.077 123 E HA -0.179 4.179 4.350 0.014 0.000 0.193 123 E C 1.854 178.432 176.600 -0.036 0.000 0.989 123 E CA 1.528 57.913 56.400 -0.025 0.000 0.800 123 E CB -1.163 28.520 29.700 -0.028 0.000 0.746 123 E HN 0.871 nan 8.360 nan 0.000 0.452 124 E N -0.269 119.897 120.200 -0.057 0.000 2.051 124 E HA -0.124 4.234 4.350 0.014 0.000 0.192 124 E C 2.277 178.840 176.600 -0.061 0.000 0.991 124 E CA 1.002 57.361 56.400 -0.068 0.000 0.799 124 E CB -0.216 29.424 29.700 -0.101 0.000 0.748 124 E HN 0.531 nan 8.360 nan 0.000 0.449 125 L N 0.965 122.150 121.223 -0.063 0.000 2.129 125 L HA -0.223 4.125 4.340 0.014 0.000 0.212 125 L C 2.362 179.234 176.870 0.003 0.000 1.087 125 L CA 1.457 56.279 54.840 -0.029 0.000 0.757 125 L CB -0.375 41.688 42.059 0.006 0.000 0.896 125 L HN 0.220 nan 8.230 nan 0.000 0.434 126 E N -0.644 119.556 120.200 -0.000 0.000 2.160 126 E HA -0.225 4.133 4.350 0.014 0.000 0.195 126 E C 1.849 178.450 176.600 0.002 0.000 0.991 126 E CA 1.719 58.123 56.400 0.006 0.000 0.810 126 E CB -0.205 29.496 29.700 0.001 0.000 0.742 126 E HN 0.588 nan 8.360 nan 0.000 0.466 127 T N -2.037 112.511 114.554 -0.010 0.000 3.194 127 T HA 0.028 4.386 4.350 0.014 0.000 0.251 127 T C 0.274 174.970 174.700 -0.007 0.000 1.132 127 T CA 0.459 62.551 62.100 -0.012 0.000 1.028 127 T CB -0.406 68.448 68.868 -0.024 0.000 0.976 127 T HN 0.212 nan 8.240 nan 0.000 0.535 128 N N 0.245 118.947 118.700 0.003 0.000 2.782 128 N HA -0.126 4.622 4.740 0.014 0.000 0.251 128 N C -0.994 174.521 175.510 0.008 0.000 1.101 128 N CA 0.691 53.751 53.050 0.016 0.000 0.764 128 N CB -0.470 38.028 38.487 0.018 0.000 1.122 128 N HN 0.375 nan 8.380 nan 0.000 0.561 129 K N 0.216 120.605 120.400 -0.017 0.000 2.375 129 K HA 0.845 5.173 4.320 0.014 0.000 0.249 129 K C -0.737 175.809 176.600 -0.091 0.000 0.942 129 K CA -0.583 55.679 56.287 -0.042 0.000 0.806 129 K CB 2.219 34.686 32.500 -0.054 0.000 1.227 129 K HN 0.082 nan 8.250 nan 0.000 0.430 130 A N 1.452 124.198 122.820 -0.123 0.000 2.385 130 A HA 0.566 4.894 4.320 0.014 0.000 0.290 130 A C -0.917 176.515 177.584 -0.253 0.000 1.094 130 A CA -0.572 51.304 52.037 -0.268 0.000 0.729 130 A CB 0.868 19.646 19.000 -0.370 0.000 1.194 130 A HN 0.489 nan 8.150 nan 0.000 0.442 131 T N 3.118 117.522 114.554 -0.250 0.000 2.779 131 T HA 0.553 4.911 4.350 0.014 0.000 0.280 131 T C -0.559 174.026 174.700 -0.191 0.000 0.987 131 T CA -0.238 61.756 62.100 -0.177 0.000 0.966 131 T CB 0.726 69.551 68.868 -0.072 0.000 0.933 131 T HN 0.371 nan 8.240 nan 0.000 0.442 132 L N 3.584 124.692 121.223 -0.191 0.000 2.289 132 L HA 0.562 4.910 4.340 0.014 0.000 0.285 132 L C -0.173 176.746 176.870 0.081 0.000 1.049 132 L CA -0.492 54.301 54.840 -0.078 0.000 0.804 132 L CB 1.459 43.489 42.059 -0.048 0.000 1.195 132 L HN 0.392 nan 8.230 nan 0.000 0.428 133 V N 1.966 121.997 119.914 0.195 0.000 2.435 133 V HA 0.382 4.510 4.120 0.014 0.000 0.290 133 V C -0.458 175.791 176.094 0.259 0.000 1.030 133 V CA -0.627 61.766 62.300 0.154 0.000 0.881 133 V CB 1.739 33.643 31.823 0.135 0.000 0.983 133 V HN 0.891 nan 8.190 nan 0.000 0.445 134 c N 5.746 124.453 118.600 0.178 0.000 2.293 134 c HA 0.736 5.315 4.570 0.014 0.000 0.323 134 c C 0.681 174.767 174.090 -0.007 0.000 1.240 134 c CA -0.253 56.116 56.329 0.066 0.000 1.497 134 c CB -0.002 42.477 42.510 -0.052 0.000 2.171 134 c HN 1.055 nan 8.230 nan 0.000 0.465 135 T N 3.938 118.503 114.554 0.019 0.000 2.928 135 T HA 0.772 5.130 4.350 0.014 0.000 0.284 135 T C -0.606 174.102 174.700 0.014 0.000 1.008 135 T CA -0.526 61.597 62.100 0.038 0.000 1.057 135 T CB 1.003 69.941 68.868 0.118 0.000 1.018 135 T HN 0.620 nan 8.240 nan 0.000 0.493 136 I N 2.397 123.005 120.570 0.065 0.000 2.571 136 I HA 0.422 4.600 4.170 0.014 0.000 0.286 136 I C -0.022 176.259 176.117 0.273 0.000 1.134 136 I CA -0.713 60.639 61.300 0.086 0.000 1.052 136 I CB 2.259 40.249 38.000 -0.016 0.000 1.237 136 I HN 1.040 nan 8.210 nan 0.000 0.435 137 T N -0.406 114.296 114.554 0.247 0.000 2.864 137 T HA 0.422 4.780 4.350 0.014 0.000 0.289 137 T C -0.272 174.559 174.700 0.218 0.000 1.082 137 T CA -0.637 61.591 62.100 0.215 0.000 1.009 137 T CB 2.045 70.970 68.868 0.095 0.000 1.234 137 T HN 0.647 nan 8.240 nan 0.000 0.526 138 D N 0.380 120.805 120.400 0.041 0.000 2.772 138 D HA -0.138 4.510 4.640 0.014 0.000 0.233 138 D C -0.440 175.913 176.300 0.088 0.000 1.143 138 D CA 0.847 54.858 54.000 0.018 0.000 0.700 138 D CB -1.631 39.195 40.800 0.044 0.000 1.076 138 D HN 0.608 nan 8.370 nan 0.000 0.430 139 F N -0.694 119.265 119.950 0.014 0.000 2.458 139 F HA 0.714 5.251 4.527 0.016 0.000 0.330 139 F C -0.456 175.454 175.800 0.184 0.000 1.082 139 F CA -1.476 56.469 58.000 -0.091 0.000 0.995 139 F CB 1.127 39.828 39.000 -0.497 0.000 1.170 139 F HN -0.079 nan 8.300 nan 0.000 0.478 140 Y N 2.614 123.083 120.300 0.282 0.000 2.358 140 Y HA 0.486 5.043 4.550 0.012 0.000 0.324 140 Y C -3.025 173.127 175.900 0.422 0.000 1.123 140 Y CA -2.615 55.689 58.100 0.339 0.000 1.067 140 Y CB 2.274 40.861 38.460 0.211 0.000 1.230 140 Y HN 0.443 nan 8.280 nan 0.000 0.429 141 P HA 0.087 nan 4.420 nan 0.000 0.269 141 P C 0.271 177.551 177.300 -0.034 0.000 1.211 141 P CA 0.501 63.303 63.100 -0.497 0.000 0.781 141 P CB 0.734 32.221 31.700 -0.356 0.000 0.877 142 G N 0.938 109.423 108.800 -0.525 0.000 3.452 142 G HA2 0.270 4.239 3.960 0.014 0.000 0.258 142 G HA3 0.270 4.239 3.960 0.014 0.000 0.258 142 G C -0.462 174.313 174.900 -0.208 0.000 1.305 142 G CA 0.173 44.789 45.100 -0.807 0.000 1.514 142 G HN 0.471 nan 8.290 nan 0.000 0.593 143 V N 0.554 120.499 119.914 0.051 0.000 2.531 143 V HA 0.749 4.877 4.120 0.014 0.000 0.301 143 V C -0.662 175.451 176.094 0.031 0.000 1.034 143 V CA -0.685 61.623 62.300 0.013 0.000 0.865 143 V CB 2.033 33.816 31.823 -0.068 0.000 0.995 143 V HN 0.484 nan 8.190 nan 0.000 0.424 144 V N 2.821 122.681 119.914 -0.091 0.000 2.971 144 V HA 0.883 5.011 4.120 0.014 0.000 0.309 144 V C -0.359 175.658 176.094 -0.130 0.000 1.130 144 V CA -0.042 62.140 62.300 -0.197 0.000 0.964 144 V CB 1.657 33.172 31.823 -0.514 0.000 1.029 144 V HN 1.119 nan 8.190 nan 0.000 0.427 145 T N 0.912 115.397 114.554 -0.115 0.000 2.823 145 T HA 0.785 5.143 4.350 0.014 0.000 0.279 145 T C -0.661 173.978 174.700 -0.102 0.000 0.998 145 T CA -0.577 61.477 62.100 -0.077 0.000 0.994 145 T CB 1.523 70.362 68.868 -0.048 0.000 0.960 145 T HN 0.997 nan 8.240 nan 0.000 0.448 146 V N 4.052 123.923 119.914 -0.072 0.000 2.459 146 V HA 0.507 4.635 4.120 0.014 0.000 0.295 146 V C -0.520 175.531 176.094 -0.071 0.000 1.029 146 V CA -0.715 61.515 62.300 -0.116 0.000 0.874 146 V CB 1.659 33.434 31.823 -0.080 0.000 0.985 146 V HN 0.971 nan 8.190 nan 0.000 0.438 147 D N 3.321 123.628 120.400 -0.155 0.000 2.629 147 D HA 0.338 4.986 4.640 0.014 0.000 0.250 147 D C -1.227 174.985 176.300 -0.146 0.000 1.126 147 D CA -0.201 53.762 54.000 -0.061 0.000 0.852 147 D CB 2.242 43.017 40.800 -0.042 0.000 1.335 147 D HN 0.426 nan 8.370 nan 0.000 0.518 148 W N 1.631 122.942 121.300 0.019 0.000 2.496 148 W HA 0.402 5.070 4.660 0.013 0.000 0.327 148 W C 0.444 176.982 176.519 0.033 0.000 1.086 148 W CA -0.559 56.809 57.345 0.038 0.000 1.222 148 W CB 1.614 31.108 29.460 0.056 0.000 1.304 148 W HN -0.064 nan 8.180 nan 0.000 0.547 149 K N 1.418 121.981 120.400 0.271 0.000 2.464 149 K HA 0.653 4.981 4.320 0.014 0.000 0.253 149 K C -1.602 175.078 176.600 0.134 0.000 0.933 149 K CA -1.034 55.343 56.287 0.150 0.000 0.801 149 K CB 2.693 35.230 32.500 0.062 0.000 1.271 149 K HN 0.134 nan 8.250 nan 0.000 0.430 150 V N 3.327 123.249 119.914 0.013 0.000 2.376 150 V HA 0.130 4.258 4.120 0.014 0.000 0.287 150 V C -0.790 175.186 176.094 -0.195 0.000 1.015 150 V CA -0.406 61.790 62.300 -0.173 0.000 0.834 150 V CB 1.222 32.903 31.823 -0.237 0.000 1.001 150 V HN 0.886 nan 8.190 nan 0.000 0.428 151 D N 4.634 124.913 120.400 -0.202 0.000 2.772 151 D HA -0.186 4.462 4.640 0.014 0.000 0.233 151 D C 1.330 177.602 176.300 -0.046 0.000 1.143 151 D CA 1.928 55.875 54.000 -0.087 0.000 0.700 151 D CB -1.139 39.675 40.800 0.024 0.000 1.076 151 D HN 1.320 nan 8.370 nan 0.000 0.430 152 G N -1.518 107.256 108.800 -0.044 0.000 2.234 152 G HA2 -0.296 3.672 3.960 0.014 0.000 0.260 152 G HA3 -0.296 3.672 3.960 0.014 0.000 0.260 152 G C 0.470 175.364 174.900 -0.009 0.000 0.987 152 G CA 1.077 46.166 45.100 -0.019 0.000 0.625 152 G HN 1.146 nan 8.290 nan 0.000 0.532 153 T N 0.230 114.775 114.554 -0.015 0.000 2.875 153 T HA 0.665 5.023 4.350 0.014 0.000 0.284 153 T C -2.267 172.442 174.700 0.015 0.000 0.995 153 T CA -1.525 60.574 62.100 -0.003 0.000 1.060 153 T CB 2.745 71.607 68.868 -0.009 0.000 0.967 153 T HN 0.198 nan 8.240 nan 0.000 0.476 154 P HA 0.194 nan 4.420 nan 0.000 0.271 154 P C 0.167 177.504 177.300 0.061 0.000 1.220 154 P CA -0.391 62.741 63.100 0.053 0.000 0.768 154 P CB 0.895 32.620 31.700 0.042 0.000 0.848 155 V N 2.377 122.353 119.914 0.103 0.000 2.567 155 V HA 0.473 4.601 4.120 0.014 0.000 0.289 155 V C 0.836 176.979 176.094 0.081 0.000 1.049 155 V CA 0.394 62.745 62.300 0.085 0.000 0.969 155 V CB 1.051 32.933 31.823 0.098 0.000 0.995 155 V HN 0.720 nan 8.190 nan 0.000 0.471 156 T N 1.363 115.947 114.554 0.050 0.000 3.111 156 T HA 0.353 4.711 4.350 0.014 0.000 0.284 156 T C 0.170 174.889 174.700 0.031 0.000 0.983 156 T CA 0.125 62.252 62.100 0.046 0.000 0.900 156 T CB -0.232 68.658 68.868 0.037 0.000 1.132 156 T HN 0.885 nan 8.240 nan 0.000 0.531 157 Q N -0.222 119.589 119.800 0.018 0.000 2.340 157 Q HA 0.508 4.856 4.340 0.014 0.000 0.276 157 Q C 0.410 176.395 176.000 -0.025 0.000 1.048 157 Q CA -0.036 55.768 55.803 0.002 0.000 0.832 157 Q CB 1.443 30.183 28.738 0.005 0.000 1.373 157 Q HN 0.431 nan 8.270 nan 0.000 0.409 158 G N 2.274 111.052 108.800 -0.036 0.000 2.159 158 G HA2 -0.222 3.746 3.960 0.014 0.000 0.256 158 G HA3 -0.222 3.746 3.960 0.014 0.000 0.256 158 G C -0.087 174.736 174.900 -0.129 0.000 0.977 158 G CA 0.629 45.685 45.100 -0.073 0.000 0.652 158 G HN 0.547 nan 8.290 nan 0.000 0.531 159 M N -0.373 119.165 119.600 -0.104 0.000 2.404 159 M HA 0.916 5.404 4.480 0.014 0.000 0.338 159 M C -0.642 175.668 176.300 0.016 0.000 1.150 159 M CA -0.915 54.302 55.300 -0.139 0.000 1.016 159 M CB 1.745 34.270 32.600 -0.124 0.000 1.672 159 M HN 0.231 nan 8.290 nan 0.000 0.448 160 E N 1.959 122.212 120.200 0.090 0.000 2.287 160 E HA 0.558 4.916 4.350 0.014 0.000 0.274 160 E C -1.871 174.880 176.600 0.253 0.000 0.896 160 E CA -0.198 56.292 56.400 0.149 0.000 0.788 160 E CB 1.857 31.618 29.700 0.101 0.000 1.244 160 E HN 0.809 nan 8.360 nan 0.000 0.408 161 T N 3.252 117.932 114.554 0.211 0.000 2.855 161 T HA 0.595 4.953 4.350 0.014 0.000 0.281 161 T C -0.366 174.440 174.700 0.176 0.000 1.007 161 T CA -0.632 61.593 62.100 0.207 0.000 1.009 161 T CB 1.347 70.316 68.868 0.169 0.000 0.983 161 T HN 0.588 nan 8.240 nan 0.000 0.455 162 T N -0.634 114.028 114.554 0.180 0.000 2.928 162 T HA 0.688 5.046 4.350 0.014 0.000 0.284 162 T C 0.206 174.994 174.700 0.147 0.000 1.008 162 T CA -0.888 61.311 62.100 0.165 0.000 1.057 162 T CB 0.750 69.728 68.868 0.183 0.000 1.018 162 T HN 0.773 nan 8.240 nan 0.000 0.493 163 Q N 1.541 121.422 119.800 0.136 0.000 2.313 163 Q HA 0.450 4.798 4.340 0.014 0.000 0.266 163 Q C -2.440 173.656 176.000 0.159 0.000 0.989 163 Q CA -1.746 54.136 55.803 0.130 0.000 0.890 163 Q CB -1.256 27.550 28.738 0.114 0.000 1.200 163 Q HN 0.750 nan 8.270 nan 0.000 0.396 164 P HA 0.108 nan 4.420 nan 0.000 0.266 164 P C -0.535 176.918 177.300 0.256 0.000 1.186 164 P CA 0.607 63.873 63.100 0.276 0.000 0.767 164 P CB 0.701 32.571 31.700 0.283 0.000 0.820 165 S N 0.720 116.570 115.700 0.249 0.000 2.569 165 S HA 0.497 4.976 4.470 0.014 0.000 0.280 165 S C -0.833 173.781 174.600 0.023 0.000 1.111 165 S CA -1.060 57.236 58.200 0.158 0.000 0.887 165 S CB 1.587 64.836 63.200 0.082 0.000 1.095 165 S HN 0.246 nan 8.310 nan 0.000 0.476 166 K N 1.246 121.555 120.400 -0.151 0.000 2.270 166 K HA 0.269 4.597 4.320 0.014 0.000 0.276 166 K C 0.028 176.450 176.600 -0.297 0.000 1.023 166 K CA -0.245 55.744 56.287 -0.497 0.000 0.955 166 K CB 0.582 32.792 32.500 -0.483 0.000 0.975 166 K HN 0.667 nan 8.250 nan 0.000 0.471 167 Q N 0.407 120.009 119.800 -0.330 0.000 2.212 167 Q HA 0.082 4.431 4.340 0.014 0.000 0.238 167 Q C 1.230 177.125 176.000 -0.175 0.000 0.955 167 Q CA -0.372 55.315 55.803 -0.195 0.000 0.906 167 Q CB 1.280 29.917 28.738 -0.168 0.000 1.215 167 Q HN 0.799 nan 8.270 nan 0.000 0.478 168 S N 0.692 116.322 115.700 -0.117 0.000 2.420 168 S HA -0.205 4.274 4.470 0.014 0.000 0.237 168 S C 1.025 175.560 174.600 -0.109 0.000 1.023 168 S CA 1.697 59.839 58.200 -0.097 0.000 0.991 168 S CB -0.416 62.744 63.200 -0.066 0.000 0.792 168 S HN 0.781 nan 8.310 nan 0.000 0.488 169 N N 1.392 120.020 118.700 -0.121 0.000 2.276 169 N HA 0.096 4.844 4.740 0.014 0.000 0.212 169 N C -0.052 175.360 175.510 -0.164 0.000 1.127 169 N CA 0.021 52.999 53.050 -0.120 0.000 0.834 169 N CB -0.960 37.469 38.487 -0.096 0.000 1.014 169 N HN 0.332 nan 8.380 nan 0.000 0.491 170 N N -0.663 117.913 118.700 -0.206 0.000 2.815 170 N HA -0.187 4.561 4.740 0.014 0.000 0.247 170 N C -0.590 174.739 175.510 -0.301 0.000 1.030 170 N CA 0.994 53.883 53.050 -0.267 0.000 0.881 170 N CB -0.829 37.544 38.487 -0.191 0.000 1.134 170 N HN 0.590 nan 8.380 nan 0.000 0.582 171 K N -0.554 119.696 120.400 -0.250 0.000 2.362 171 K HA 0.436 4.764 4.320 0.014 0.000 0.245 171 K C -0.173 176.162 176.600 -0.442 0.000 1.040 171 K CA -0.179 56.022 56.287 -0.144 0.000 0.961 171 K CB 0.436 32.891 32.500 -0.076 0.000 1.252 171 K HN -0.032 nan 8.250 nan 0.000 0.503 172 Y N 0.123 120.114 120.300 -0.515 0.000 2.562 172 Y HA 0.417 4.975 4.550 0.013 0.000 0.343 172 Y C 0.072 175.385 175.900 -0.979 0.000 1.025 172 Y CA -1.046 56.597 58.100 -0.762 0.000 1.082 172 Y CB 1.740 39.631 38.460 -0.948 0.000 1.264 172 Y HN 0.457 nan 8.280 nan 0.000 0.478 173 M N 1.315 120.747 119.600 -0.280 0.000 2.619 173 M HA 1.033 5.521 4.480 0.014 0.000 0.297 173 M C -1.598 174.863 176.300 0.267 0.000 1.229 173 M CA -0.691 54.626 55.300 0.029 0.000 0.860 173 M CB 2.930 35.547 32.600 0.027 0.000 1.741 173 M HN 0.655 nan 8.290 nan 0.000 0.462 174 A N 0.927 123.954 122.820 0.344 0.000 2.586 174 A HA 0.911 5.239 4.320 0.014 0.000 0.290 174 A C -1.302 176.373 177.584 0.153 0.000 1.086 174 A CA -0.188 52.005 52.037 0.261 0.000 0.665 174 A CB 1.448 20.633 19.000 0.308 0.000 1.279 174 A HN 1.357 nan 8.150 nan 0.000 0.423 175 S N -0.476 115.288 115.700 0.107 0.000 2.556 175 S HA 0.878 5.356 4.470 0.014 0.000 0.271 175 S C -0.655 173.951 174.600 0.010 0.000 1.135 175 S CA -0.160 58.048 58.200 0.013 0.000 0.858 175 S CB 1.605 64.787 63.200 -0.031 0.000 1.114 175 S HN 1.895 nan 8.310 nan 0.000 0.468 176 S N 0.255 115.925 115.700 -0.049 0.000 2.569 176 S HA 0.817 5.295 4.470 0.014 0.000 0.280 176 S C -2.171 172.454 174.600 0.042 0.000 1.111 176 S CA -0.543 57.756 58.200 0.165 0.000 0.887 176 S CB 0.953 64.401 63.200 0.413 0.000 1.095 176 S HN 0.662 nan 8.310 nan 0.000 0.476 177 Y N 1.543 121.968 120.300 0.210 0.000 2.442 177 Y HA 0.674 5.232 4.550 0.013 0.000 0.344 177 Y C -0.762 174.833 175.900 -0.508 0.000 0.976 177 Y CA -0.885 57.170 58.100 -0.076 0.000 1.040 177 Y CB 1.827 40.252 38.460 -0.059 0.000 1.228 177 Y HN 0.534 nan 8.280 nan 0.000 0.451 178 L N 2.712 123.535 121.223 -0.666 0.000 2.349 178 L HA 0.689 5.038 4.340 0.014 0.000 0.278 178 L C -0.703 175.949 176.870 -0.364 0.000 0.996 178 L CA -0.162 54.208 54.840 -0.784 0.000 0.825 178 L CB 1.699 42.956 42.059 -1.336 0.000 1.243 178 L HN 0.625 nan 8.230 nan 0.000 0.412 179 T N 6.425 120.838 114.554 -0.236 0.000 2.779 179 T HA 0.711 5.069 4.350 0.014 0.000 0.280 179 T C -0.433 174.205 174.700 -0.103 0.000 0.987 179 T CA -0.253 61.759 62.100 -0.147 0.000 0.966 179 T CB 0.694 69.495 68.868 -0.112 0.000 0.933 179 T HN 0.453 nan 8.240 nan 0.000 0.442 180 L N 2.280 123.457 121.223 -0.077 0.000 2.350 180 L HA 0.607 4.955 4.340 0.014 0.000 0.260 180 L C 0.851 177.727 176.870 0.011 0.000 1.015 180 L CA -1.300 53.538 54.840 -0.004 0.000 0.821 180 L CB 2.347 44.440 42.059 0.056 0.000 1.370 180 L HN 0.642 nan 8.230 nan 0.000 0.416 181 T N -1.855 112.731 114.554 0.053 0.000 2.828 181 T HA 0.329 4.687 4.350 0.014 0.000 0.290 181 T C 1.135 175.902 174.700 0.111 0.000 1.019 181 T CA 0.015 62.151 62.100 0.059 0.000 1.031 181 T CB 1.489 70.397 68.868 0.066 0.000 1.001 181 T HN 0.678 nan 8.240 nan 0.000 0.531 182 A N 1.031 123.912 122.820 0.103 0.000 1.933 182 A HA -0.077 4.251 4.320 0.014 0.000 0.218 182 A C 2.468 180.182 177.584 0.216 0.000 1.175 182 A CA 1.811 53.952 52.037 0.174 0.000 0.628 182 A CB -0.895 18.178 19.000 0.122 0.000 0.814 182 A HN 0.989 nan 8.150 nan 0.000 0.444 183 R N -0.206 120.380 120.500 0.143 0.000 2.083 183 R HA -0.109 4.239 4.340 0.014 0.000 0.237 183 R C 2.247 178.643 176.300 0.160 0.000 1.137 183 R CA 1.713 57.885 56.100 0.120 0.000 0.951 183 R CB -0.506 29.844 30.300 0.083 0.000 0.851 183 R HN 0.389 nan 8.270 nan 0.000 0.434 184 A N 1.129 124.071 122.820 0.204 0.000 1.933 184 A HA -0.215 4.113 4.320 0.014 0.000 0.218 184 A C 2.107 179.949 177.584 0.430 0.000 1.175 184 A CA 1.316 53.530 52.037 0.295 0.000 0.628 184 A CB -1.326 17.821 19.000 0.244 0.000 0.814 184 A HN 0.796 nan 8.150 nan 0.000 0.444 185 W N 1.124 122.520 121.300 0.160 0.000 2.358 185 W HA -0.190 4.479 4.660 0.014 0.000 0.303 185 W C 1.484 178.117 176.519 0.191 0.000 1.208 185 W CA 1.775 59.195 57.345 0.124 0.000 1.274 185 W CB -0.126 29.322 29.460 -0.020 0.000 1.138 185 W HN 0.550 nan 8.180 nan 0.000 0.515 186 E N 0.031 120.171 120.200 -0.101 0.000 2.347 186 E HA -0.188 4.170 4.350 0.014 0.000 0.196 186 E C 2.191 178.669 176.600 -0.203 0.000 1.008 186 E CA 0.636 56.874 56.400 -0.270 0.000 0.852 186 E CB -0.356 29.302 29.700 -0.069 0.000 0.783 186 E HN 0.275 nan 8.360 nan 0.000 0.505 187 R N 0.811 121.239 120.500 -0.120 0.000 2.240 187 R HA -0.022 4.326 4.340 0.014 0.000 0.203 187 R C 0.250 176.218 176.300 -0.554 0.000 1.011 187 R CA 0.538 56.476 56.100 -0.270 0.000 1.007 187 R CB 0.271 30.431 30.300 -0.232 0.000 0.911 187 R HN 0.169 nan 8.270 nan 0.000 0.468 188 H N -0.775 118.258 119.070 -0.062 0.000 2.573 188 H HA 0.159 4.724 4.556 0.014 0.000 0.351 188 H C 0.522 175.717 175.328 -0.220 0.000 1.163 188 H CA 0.035 55.979 56.048 -0.172 0.000 1.205 188 H CB 2.370 31.939 29.762 -0.323 0.000 1.605 188 H HN 0.100 nan 8.280 nan 0.000 0.525 189 S N 0.722 116.317 115.700 -0.176 0.000 2.475 189 S HA 0.024 4.502 4.470 0.014 0.000 0.224 189 S C 0.985 175.517 174.600 -0.113 0.000 1.042 189 S CA -0.236 57.892 58.200 -0.120 0.000 0.935 189 S CB 0.404 63.551 63.200 -0.089 0.000 0.801 189 S HN 0.342 nan 8.310 nan 0.000 0.509 190 S N 0.675 116.222 115.700 -0.256 0.000 2.442 190 S HA 0.701 5.179 4.470 0.014 0.000 0.297 190 S C -1.811 172.514 174.600 -0.457 0.000 1.131 190 S CA -0.602 57.480 58.200 -0.198 0.000 1.092 190 S CB 0.342 63.472 63.200 -0.116 0.000 0.998 190 S HN 0.386 nan 8.310 nan 0.000 0.478 191 Y N 1.716 122.107 120.300 0.152 0.000 2.457 191 Y HA 0.598 5.157 4.550 0.014 0.000 0.343 191 Y C 0.128 176.133 175.900 0.174 0.000 0.994 191 Y CA -0.685 57.548 58.100 0.222 0.000 1.031 191 Y CB 2.282 40.956 38.460 0.357 0.000 1.246 191 Y HN 0.553 nan 8.280 nan 0.000 0.449 192 S N 1.792 117.664 115.700 0.287 0.000 2.575 192 S HA 0.482 4.960 4.470 0.014 0.000 0.278 192 S C -1.641 172.896 174.600 -0.106 0.000 1.139 192 S CA -0.527 57.724 58.200 0.085 0.000 0.954 192 S CB 0.895 64.111 63.200 0.026 0.000 1.054 192 S HN 0.844 nan 8.310 nan 0.000 0.483 193 c N 5.496 123.884 118.600 -0.353 0.000 2.273 193 c HA 0.637 5.215 4.570 0.014 0.000 0.328 193 c C -0.461 173.350 174.090 -0.465 0.000 1.275 193 c CA -0.187 55.663 56.329 -0.799 0.000 1.704 193 c CB -0.425 41.487 42.510 -0.996 0.000 2.326 193 c HN 0.880 nan 8.230 nan 0.000 0.517 194 Q N 4.633 124.183 119.800 -0.417 0.000 2.341 194 Q HA 0.536 4.885 4.340 0.014 0.000 0.268 194 Q C -1.104 174.754 176.000 -0.238 0.000 1.013 194 Q CA -0.511 55.143 55.803 -0.248 0.000 0.798 194 Q CB 2.244 30.888 28.738 -0.157 0.000 1.253 194 Q HN 0.605 nan 8.270 nan 0.000 0.457 195 V N 2.711 122.500 119.914 -0.207 0.000 2.313 195 V HA 0.251 4.379 4.120 0.014 0.000 0.278 195 V C -0.104 175.900 176.094 -0.149 0.000 1.017 195 V CA -0.544 61.632 62.300 -0.206 0.000 0.823 195 V CB 1.456 33.128 31.823 -0.253 0.000 1.010 195 V HN 0.742 nan 8.190 nan 0.000 0.443 196 T N 4.821 119.300 114.554 -0.124 0.000 2.749 196 T HA 0.286 4.644 4.350 0.014 0.000 0.295 196 T C -0.250 174.400 174.700 -0.084 0.000 0.936 196 T CA 0.056 62.104 62.100 -0.087 0.000 1.060 196 T CB -0.094 68.730 68.868 -0.074 0.000 0.904 196 T HN 0.721 nan 8.240 nan 0.000 0.500 197 H N 3.626 122.564 119.070 -0.221 0.000 2.970 197 H HA 0.139 4.703 4.556 0.013 0.000 0.315 197 H C -0.425 174.675 175.328 -0.380 0.000 0.992 197 H CA -0.489 55.403 56.048 -0.261 0.000 1.363 197 H CB 0.439 30.062 29.762 -0.230 0.000 1.532 197 H HN 0.721 nan 8.280 nan 0.000 0.514 198 E N 3.667 123.549 120.200 -0.530 0.000 2.340 198 E HA -0.193 4.166 4.350 0.014 0.000 0.240 198 E C 0.898 177.143 176.600 -0.592 0.000 1.154 198 E CA 0.957 57.003 56.400 -0.591 0.000 0.717 198 E CB -1.737 27.505 29.700 -0.765 0.000 1.250 198 E HN 1.172 nan 8.360 nan 0.000 0.386 199 G N 0.152 108.778 108.800 -0.291 0.000 2.184 199 G HA2 -0.341 3.628 3.960 0.014 0.000 0.264 199 G HA3 -0.341 3.628 3.960 0.014 0.000 0.264 199 G C -0.026 174.933 174.900 0.098 0.000 0.975 199 G CA 0.901 45.960 45.100 -0.069 0.000 0.642 199 G HN 0.643 nan 8.290 nan 0.000 0.536 200 H N 0.047 119.098 119.070 -0.032 0.000 2.547 200 H HA 0.592 5.157 4.556 0.014 0.000 0.342 200 H C -0.491 174.828 175.328 -0.015 0.000 1.048 200 H CA -0.573 55.465 56.048 -0.016 0.000 1.204 200 H CB 1.546 31.308 29.762 0.000 0.000 1.493 200 H HN 0.096 nan 8.280 nan 0.000 0.511 201 T N 3.667 118.266 114.554 0.076 0.000 2.743 201 T HA 0.224 4.582 4.350 0.014 0.000 0.293 201 T C 0.240 174.939 174.700 -0.001 0.000 0.945 201 T CA -0.638 61.465 62.100 0.005 0.000 1.030 201 T CB 0.672 69.530 68.868 -0.017 0.000 0.912 201 T HN 0.245 nan 8.240 nan 0.000 0.483 202 V N 4.161 124.054 119.914 -0.035 0.000 2.394 202 V HA 0.472 4.601 4.120 0.014 0.000 0.282 202 V C 0.255 176.295 176.094 -0.090 0.000 1.031 202 V CA -0.651 61.620 62.300 -0.048 0.000 0.881 202 V CB 1.382 33.174 31.823 -0.051 0.000 0.982 202 V HN 0.845 nan 8.190 nan 0.000 0.451 203 E N 4.172 124.323 120.200 -0.081 0.000 2.288 203 E HA 0.560 4.919 4.350 0.014 0.000 0.268 203 E C -1.434 175.109 176.600 -0.096 0.000 0.885 203 E CA -0.932 55.406 56.400 -0.104 0.000 0.767 203 E CB 2.008 31.659 29.700 -0.082 0.000 1.220 203 E HN 0.419 nan 8.360 nan 0.000 0.427 204 K N 1.257 121.585 120.400 -0.122 0.000 2.375 204 K HA 0.559 4.888 4.320 0.014 0.000 0.249 204 K C -1.190 175.373 176.600 -0.062 0.000 0.942 204 K CA -0.859 55.372 56.287 -0.094 0.000 0.806 204 K CB 2.159 34.585 32.500 -0.122 0.000 1.227 204 K HN 0.455 nan 8.250 nan 0.000 0.430 205 S N 0.995 116.688 115.700 -0.012 0.000 2.569 205 S HA 0.652 5.131 4.470 0.014 0.000 0.280 205 S C -0.957 173.699 174.600 0.093 0.000 1.111 205 S CA -0.744 57.486 58.200 0.051 0.000 0.887 205 S CB 1.540 64.764 63.200 0.040 0.000 1.095 205 S HN 0.341 nan 8.310 nan 0.000 0.476 206 L N 1.720 123.054 121.223 0.186 0.000 2.346 206 L HA 0.638 4.987 4.340 0.014 0.000 0.276 206 L C -0.094 176.917 176.870 0.235 0.000 1.006 206 L CA -0.514 54.467 54.840 0.234 0.000 0.817 206 L CB 2.018 44.295 42.059 0.364 0.000 1.272 206 L HN 0.560 nan 8.230 nan 0.000 0.421 207 S N 3.455 119.257 115.700 0.170 0.000 2.451 207 S HA 0.552 5.030 4.470 0.014 0.000 0.301 207 S C -0.453 174.227 174.600 0.134 0.000 1.116 207 S CA -0.611 57.663 58.200 0.124 0.000 1.093 207 S CB 1.161 64.402 63.200 0.068 0.000 1.017 207 S HN 0.629 nan 8.310 nan 0.000 0.482 208 R N 0.000 120.552 120.500 0.086 0.000 2.786 208 R HA 0.000 4.348 4.340 0.014 0.000 0.208 208 R CA 0.000 56.104 56.100 0.007 0.000 0.921 208 R CB 0.000 30.186 30.300 -0.190 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535