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 2bhn_1_C DATA FIRST_RESID 20 DATA SEQUENCE RVYVDVREER SPVPSILESL GVQVIPKQLP MGDYLVSDSI IVERKTSSDF DATA SEQUENCE AKSLFDGRLF EQASRLAEHY ETVFIIVEGP PVPRRYRGRE RSLYAAMAAL DATA SEQUENCE QLDYGIRLMN TMDPKGTALV IESLARLSXX XXXXXXXXXX XXXXSDVREW DATA SEQUENCE QLYILQSFPG IGRRTAERIL ERFGSLERFF TASKAEISKV EGIGEKRAEE DATA SEQUENCE IKKILMTPYK 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.201 176.300 -0.165 0.000 0.893 20 R CA 0.000 56.039 56.100 -0.102 0.000 0.921 20 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 21 V N -0.545 119.298 119.914 -0.118 0.000 2.656 21 V HA 0.781 4.899 4.120 -0.004 0.000 0.307 21 V C -0.088 176.009 176.094 0.005 0.000 1.051 21 V CA -1.428 60.809 62.300 -0.105 0.000 0.893 21 V CB 1.652 33.469 31.823 -0.009 0.000 0.999 21 V HN 0.855 nan 8.190 nan 0.000 0.426 22 Y N 1.985 122.320 120.300 0.058 0.000 2.336 22 Y HA 0.604 5.151 4.550 -0.004 0.000 0.331 22 Y C 0.436 176.331 175.900 -0.009 0.000 1.211 22 Y CA -0.679 57.434 58.100 0.021 0.000 1.346 22 Y CB 1.746 40.207 38.460 0.000 0.000 1.271 22 Y HN 0.531 nan 8.280 nan 0.000 0.538 23 V N 2.699 122.655 119.914 0.069 0.000 2.604 23 V HA 0.088 4.206 4.120 -0.004 0.000 0.305 23 V C -0.295 175.686 176.094 -0.188 0.000 1.043 23 V CA -1.175 60.980 62.300 -0.241 0.000 0.888 23 V CB 1.803 33.466 31.823 -0.266 0.000 0.995 23 V HN 0.733 nan 8.190 nan 0.000 0.429 24 D N 2.384 122.631 120.400 -0.254 0.000 2.390 24 D HA 0.073 4.711 4.640 -0.004 0.000 0.249 24 D C 1.122 177.328 176.300 -0.157 0.000 1.144 24 D CA -0.161 53.739 54.000 -0.167 0.000 0.880 24 D CB 2.072 42.788 40.800 -0.139 0.000 1.182 24 D HN 0.337 nan 8.370 nan 0.000 0.451 25 V N 5.033 124.883 119.914 -0.106 0.000 3.061 25 V HA -0.247 3.871 4.120 -0.004 0.000 0.269 25 V C 2.334 178.385 176.094 -0.072 0.000 1.154 25 V CA 1.386 63.638 62.300 -0.080 0.000 1.168 25 V CB -0.895 30.892 31.823 -0.060 0.000 0.758 25 V HN 0.531 nan 8.190 nan 0.000 0.530 26 R N 1.048 121.499 120.500 -0.082 0.000 2.120 26 R HA -0.058 4.279 4.340 -0.004 0.000 0.234 26 R C 1.823 178.083 176.300 -0.066 0.000 1.123 26 R CA 1.431 57.492 56.100 -0.066 0.000 0.975 26 R CB -0.328 29.934 30.300 -0.064 0.000 0.866 26 R HN 0.694 nan 8.270 nan 0.000 0.446 27 E N 1.712 121.848 120.200 -0.107 0.000 2.354 27 E HA 0.027 4.375 4.350 -0.004 0.000 0.252 27 E C 0.296 176.861 176.600 -0.059 0.000 1.330 27 E CA -0.131 56.215 56.400 -0.090 0.000 1.658 27 E CB -0.251 29.344 29.700 -0.174 0.000 1.460 27 E HN 0.392 nan 8.360 nan 0.000 0.435 28 E N -0.583 119.592 120.200 -0.041 0.000 2.496 28 E HA 0.240 4.588 4.350 -0.004 0.000 0.200 28 E C 1.370 177.964 176.600 -0.010 0.000 1.016 28 E CA 0.612 56.999 56.400 -0.023 0.000 0.962 28 E CB 0.281 29.966 29.700 -0.025 0.000 1.071 28 E HN 0.399 nan 8.360 nan 0.000 0.457 29 R N -0.554 119.943 120.500 -0.006 0.000 2.540 29 R HA 0.299 4.637 4.340 -0.004 0.000 0.273 29 R C 0.828 177.134 176.300 0.010 0.000 0.937 29 R CA 0.553 56.654 56.100 0.001 0.000 1.127 29 R CB -0.380 29.918 30.300 -0.003 0.000 1.745 29 R HN 0.169 nan 8.270 nan 0.000 0.485 30 S N 1.668 117.377 115.700 0.016 0.000 2.596 30 S HA 0.470 4.938 4.470 -0.004 0.000 0.260 30 S C -0.910 173.709 174.600 0.031 0.000 1.336 30 S CA -0.421 57.797 58.200 0.031 0.000 0.993 30 S CB 0.221 63.453 63.200 0.054 0.000 0.923 30 S HN 0.182 nan 8.310 nan 0.000 0.567 31 P HA 0.044 nan 4.420 nan 0.000 0.229 31 P C 1.078 178.398 177.300 0.032 0.000 1.160 31 P CA 0.189 63.304 63.100 0.025 0.000 0.777 31 P CB 0.099 31.811 31.700 0.019 0.000 0.814 32 V N 0.898 120.844 119.914 0.054 0.000 2.231 32 V HA -0.094 4.024 4.120 -0.004 0.000 0.240 32 V C -0.434 175.704 176.094 0.073 0.000 1.039 32 V CA 2.063 64.401 62.300 0.064 0.000 0.998 32 V CB -2.326 29.557 31.823 0.101 0.000 0.639 32 V HN 0.058 nan 8.190 nan 0.000 0.451 33 P HA -0.286 nan 4.420 nan 0.000 0.226 33 P C 2.012 179.350 177.300 0.063 0.000 1.154 33 P CA 2.796 65.962 63.100 0.110 0.000 0.918 33 P CB -0.321 31.422 31.700 0.072 0.000 0.790 34 S N -1.743 113.981 115.700 0.040 0.000 2.474 34 S HA -0.075 4.393 4.470 -0.004 0.000 0.235 34 S C 1.728 176.336 174.600 0.014 0.000 0.997 34 S CA 0.890 59.104 58.200 0.023 0.000 0.949 34 S CB -1.378 61.832 63.200 0.017 0.000 0.766 34 S HN 0.174 nan 8.310 nan 0.000 0.517 35 I N 0.942 121.519 120.570 0.012 0.000 3.419 35 I HA 0.105 4.273 4.170 -0.004 0.000 0.286 35 I C 2.795 178.905 176.117 -0.012 0.000 1.268 35 I CA 0.629 61.927 61.300 -0.004 0.000 1.414 35 I CB -0.462 37.531 38.000 -0.011 0.000 1.074 35 I HN 0.356 nan 8.210 nan 0.000 0.457 36 L N 0.816 122.040 121.223 0.002 0.000 2.102 36 L HA 0.096 4.433 4.340 -0.004 0.000 0.202 36 L C 2.779 179.650 176.870 0.001 0.000 1.076 36 L CA 2.016 56.854 54.840 -0.003 0.000 0.761 36 L CB -1.861 nan 42.059 nan 0.000 0.921 36 L HN 0.357 nan 8.230 nan 0.000 0.444 37 E N -0.776 119.432 120.200 0.013 0.000 2.510 37 E HA -0.077 4.271 4.350 -0.004 0.000 0.202 37 E C 2.185 178.785 176.600 0.001 0.000 1.072 37 E CA 1.421 57.826 56.400 0.009 0.000 0.883 37 E CB -0.762 28.947 29.700 0.015 0.000 0.818 37 E HN 0.784 nan 8.360 nan 0.000 0.548 38 S N -1.326 114.372 115.700 -0.004 0.000 2.475 38 S HA 0.200 4.668 4.470 -0.004 0.000 0.224 38 S C 2.132 176.723 174.600 -0.015 0.000 1.042 38 S CA 0.585 58.779 58.200 -0.008 0.000 0.935 38 S CB 0.399 63.594 63.200 -0.009 0.000 0.801 38 S HN 0.880 nan 8.310 nan 0.000 0.509 39 L N 1.323 122.533 121.223 -0.021 0.000 2.711 39 L HA 0.475 4.812 4.340 -0.004 0.000 0.242 39 L C 1.903 178.756 176.870 -0.028 0.000 1.153 39 L CA 1.005 55.827 54.840 -0.030 0.000 0.898 39 L CB -2.233 39.799 42.059 -0.045 0.000 1.044 39 L HN 0.541 nan 8.230 nan 0.000 0.437 40 G N -1.597 107.190 108.800 -0.020 0.000 2.507 40 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.240 40 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.240 40 G C 0.504 175.392 174.900 -0.019 0.000 1.119 40 G CA 0.440 45.528 45.100 -0.019 0.000 0.664 40 G HN 1.133 nan 8.290 nan 0.000 0.516 41 V N 2.000 121.899 119.914 -0.025 0.000 2.465 41 V HA 0.712 4.829 4.120 -0.004 0.000 0.279 41 V C 0.929 177.014 176.094 -0.014 0.000 1.045 41 V CA 0.496 62.780 62.300 -0.027 0.000 0.938 41 V CB 0.956 32.754 31.823 -0.042 0.000 0.986 41 V HN 1.036 nan 8.190 nan 0.000 0.467 42 Q N 3.151 122.946 119.800 -0.009 0.000 2.306 42 Q HA 0.579 4.916 4.340 -0.004 0.000 0.241 42 Q C -0.553 175.462 176.000 0.026 0.000 0.948 42 Q CA -0.430 55.378 55.803 0.008 0.000 0.886 42 Q CB 1.329 30.072 28.738 0.009 0.000 1.227 42 Q HN 0.690 nan 8.270 nan 0.000 0.457 43 V N 3.243 123.186 119.914 0.048 0.000 2.275 43 V HA 0.378 4.495 4.120 -0.004 0.000 0.272 43 V C -0.361 175.782 176.094 0.081 0.000 1.028 43 V CA -0.264 62.085 62.300 0.082 0.000 0.810 43 V CB 0.264 32.142 31.823 0.092 0.000 1.043 43 V HN 0.816 nan 8.190 nan 0.000 0.453 44 I N 7.791 128.433 120.570 0.119 0.000 2.354 44 I HA 0.420 4.587 4.170 -0.004 0.000 0.292 44 I C -2.256 173.972 176.117 0.186 0.000 0.989 44 I CA -1.947 59.447 61.300 0.158 0.000 1.188 44 I CB 2.548 40.677 38.000 0.215 0.000 1.342 44 I HN 0.415 nan 8.210 nan 0.000 0.457 45 P HA 0.584 nan 4.420 nan 0.000 0.279 45 P C -0.910 176.329 177.300 -0.101 0.000 1.252 45 P CA -0.456 62.637 63.100 -0.012 0.000 0.811 45 P CB 0.978 32.660 31.700 -0.029 0.000 1.035 46 K N -0.059 120.249 120.400 -0.154 0.000 2.625 46 K HA 0.286 4.603 4.320 -0.004 0.000 0.284 46 K C -0.776 175.736 176.600 -0.147 0.000 0.984 46 K CA -0.710 55.451 56.287 -0.210 0.000 0.865 46 K CB 0.089 32.332 32.500 -0.427 0.000 1.468 46 K HN 0.468 nan 8.250 nan 0.000 0.407 47 Q N 2.063 121.793 119.800 -0.117 0.000 2.815 47 Q HA 0.171 4.509 4.340 -0.004 0.000 0.235 47 Q C -0.227 175.731 176.000 -0.070 0.000 1.354 47 Q CA -0.659 55.097 55.803 -0.079 0.000 0.953 47 Q CB -0.120 28.584 28.738 -0.057 0.000 1.613 47 Q HN 0.427 nan 8.270 nan 0.000 0.572 48 L N 4.707 125.886 121.223 -0.073 0.000 2.500 48 L HA 0.033 4.371 4.340 -0.004 0.000 0.272 48 L C -1.169 175.694 176.870 -0.011 0.000 1.149 48 L CA -1.427 53.388 54.840 -0.042 0.000 0.897 48 L CB 0.609 42.639 42.059 -0.049 0.000 1.178 48 L HN 0.392 nan 8.230 nan 0.000 0.473 49 P HA -0.115 nan 4.420 nan 0.000 0.223 49 P C 0.064 177.378 177.300 0.024 0.000 1.144 49 P CA 1.152 64.269 63.100 0.029 0.000 0.783 49 P CB 0.427 32.164 31.700 0.063 0.000 0.771 50 M N -3.029 116.593 119.600 0.037 0.000 2.813 50 M HA 0.497 4.975 4.480 -0.004 0.000 0.270 50 M C -0.150 176.146 176.300 -0.006 0.000 1.267 50 M CA -0.130 55.184 55.300 0.024 0.000 0.822 50 M CB 2.189 34.835 32.600 0.077 0.000 1.671 50 M HN -0.019 nan 8.290 nan 0.000 0.468 51 G N 0.793 109.589 108.800 -0.007 0.000 2.877 51 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.279 51 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.279 51 G C -0.582 174.308 174.900 -0.016 0.000 1.431 51 G CA 0.053 45.149 45.100 -0.007 0.000 0.883 51 G HN 0.796 nan 8.290 nan 0.000 0.547 52 D N -1.112 119.296 120.400 0.013 0.000 2.380 52 D HA 0.219 4.856 4.640 -0.004 0.000 0.212 52 D C 0.368 176.524 176.300 -0.239 0.000 1.021 52 D CA 1.204 55.164 54.000 -0.067 0.000 0.884 52 D CB 0.383 41.202 40.800 0.031 0.000 1.001 52 D HN 0.362 nan 8.370 nan 0.000 0.506 53 Y N -0.230 120.061 120.300 -0.015 0.000 2.524 53 Y HA 0.447 4.995 4.550 -0.004 0.000 0.347 53 Y C -0.535 175.349 175.900 -0.026 0.000 1.005 53 Y CA -1.094 57.001 58.100 -0.010 0.000 1.025 53 Y CB 2.027 40.471 38.460 -0.025 0.000 1.275 53 Y HN -0.267 nan 8.280 nan 0.000 0.460 54 L N 1.272 122.602 121.223 0.179 0.000 2.322 54 L HA 0.740 5.077 4.340 -0.004 0.000 0.269 54 L C -0.311 176.595 176.870 0.060 0.000 1.012 54 L CA -0.230 54.671 54.840 0.102 0.000 0.815 54 L CB 2.046 44.225 42.059 0.199 0.000 1.295 54 L HN 0.639 nan 8.230 nan 0.000 0.438 55 V N -0.384 119.529 119.914 -0.003 0.000 3.110 55 V HA 0.331 4.448 4.120 -0.004 0.000 0.233 55 V C -0.133 175.936 176.094 -0.042 0.000 1.550 55 V CA 0.780 63.050 62.300 -0.049 0.000 1.186 55 V CB 1.005 32.792 31.823 -0.059 0.000 1.052 55 V HN 0.873 nan 8.190 nan 0.000 0.452 56 S N -1.265 114.438 115.700 0.005 0.000 2.672 56 S HA 0.475 4.942 4.470 -0.004 0.000 0.271 56 S C 0.552 175.213 174.600 0.102 0.000 1.171 56 S CA 0.627 58.851 58.200 0.040 0.000 0.817 56 S CB 1.051 64.276 63.200 0.041 0.000 1.150 56 S HN 0.335 nan 8.310 nan 0.000 0.478 57 D N 0.074 120.551 120.400 0.128 0.000 2.218 57 D HA 0.185 4.822 4.640 -0.004 0.000 0.204 57 D C 1.814 178.284 176.300 0.284 0.000 0.976 57 D CA 1.841 55.957 54.000 0.193 0.000 0.853 57 D CB -0.848 40.033 40.800 0.135 0.000 0.939 57 D HN 1.125 nan 8.370 nan 0.000 0.481 58 S N -1.107 114.725 115.700 0.221 0.000 2.554 58 S HA 0.565 5.033 4.470 -0.004 0.000 0.226 58 S C 0.601 175.348 174.600 0.245 0.000 0.980 58 S CA -0.204 58.143 58.200 0.246 0.000 0.939 58 S CB 0.184 63.474 63.200 0.150 0.000 0.832 58 S HN 0.438 nan 8.310 nan 0.000 0.486 59 I N 1.831 122.495 120.570 0.158 0.000 2.503 59 I HA 0.499 4.666 4.170 -0.004 0.000 0.282 59 I C -0.496 175.579 176.117 -0.069 0.000 1.059 59 I CA -0.696 60.658 61.300 0.091 0.000 1.081 59 I CB 1.677 39.748 38.000 0.117 0.000 1.210 59 I HN 0.133 nan 8.210 nan 0.000 0.450 60 I N 5.915 126.414 120.570 -0.119 0.000 2.562 60 I HA 0.858 5.025 4.170 -0.004 0.000 0.301 60 I C -0.571 175.569 176.117 0.038 0.000 1.003 60 I CA -0.679 60.508 61.300 -0.190 0.000 1.127 60 I CB 2.056 39.820 38.000 -0.394 0.000 1.304 60 I HN 0.263 nan 8.210 nan 0.000 0.446 61 V N 3.801 123.752 119.914 0.062 0.000 2.531 61 V HA 0.694 4.812 4.120 -0.004 0.000 0.301 61 V C -0.535 175.641 176.094 0.137 0.000 1.034 61 V CA -0.708 61.669 62.300 0.129 0.000 0.865 61 V CB 1.603 33.474 31.823 0.079 0.000 0.995 61 V HN 1.029 nan 8.190 nan 0.000 0.424 62 E N 4.080 124.354 120.200 0.123 0.000 2.199 62 E HA 0.496 4.843 4.350 -0.004 0.000 0.265 62 E C -0.470 176.198 176.600 0.113 0.000 0.882 62 E CA -0.630 55.834 56.400 0.107 0.000 0.759 62 E CB 1.400 31.139 29.700 0.065 0.000 1.148 62 E HN 0.614 nan 8.360 nan 0.000 0.412 63 R N 2.505 123.081 120.500 0.127 0.000 2.410 63 R HA 0.697 5.035 4.340 -0.004 0.000 0.288 63 R C -1.016 175.339 176.300 0.092 0.000 1.051 63 R CA -0.044 56.118 56.100 0.103 0.000 1.021 63 R CB 0.645 31.021 30.300 0.126 0.000 1.032 63 R HN 0.406 nan 8.270 nan 0.000 0.481 64 K N 2.282 122.738 120.400 0.092 0.000 2.740 64 K HA 0.170 4.487 4.320 -0.004 0.000 0.246 64 K C -0.490 176.161 176.600 0.085 0.000 1.021 64 K CA -0.262 56.100 56.287 0.127 0.000 1.021 64 K CB 0.785 33.453 32.500 0.280 0.000 1.233 64 K HN 0.858 nan 8.250 nan 0.000 0.497 65 T N 0.245 114.832 114.554 0.054 0.000 2.704 65 T HA -0.012 4.335 4.350 -0.004 0.000 0.271 65 T C 1.555 176.271 174.700 0.027 0.000 1.000 65 T CA 0.520 62.636 62.100 0.026 0.000 1.216 65 T CB -0.279 68.606 68.868 0.030 0.000 0.961 65 T HN 1.364 nan 8.240 nan 0.000 0.515 66 S N 3.118 118.798 115.700 -0.033 0.000 2.421 66 S HA -0.289 4.178 4.470 -0.004 0.000 0.239 66 S C 2.505 177.086 174.600 -0.031 0.000 1.054 66 S CA 1.614 59.763 58.200 -0.086 0.000 1.035 66 S CB -1.494 61.623 63.200 -0.140 0.000 0.840 66 S HN 1.171 nan 8.310 nan 0.000 0.475 67 S N 2.671 118.370 115.700 -0.002 0.000 2.363 67 S HA -0.178 4.289 4.470 -0.004 0.000 0.218 67 S C 1.796 176.380 174.600 -0.027 0.000 1.035 67 S CA 1.668 59.879 58.200 0.019 0.000 1.043 67 S CB -0.858 62.391 63.200 0.082 0.000 0.986 67 S HN 0.551 nan 8.310 nan 0.000 0.423 68 D N -0.211 120.204 120.400 0.025 0.000 2.224 68 D HA 0.001 4.639 4.640 -0.004 0.000 0.205 68 D C 1.545 177.838 176.300 -0.012 0.000 0.965 68 D CA 0.473 54.481 54.000 0.014 0.000 0.852 68 D CB -0.283 40.533 40.800 0.028 0.000 0.947 68 D HN 0.536 nan 8.370 nan 0.000 0.494 69 F N 2.255 122.127 119.950 -0.130 0.000 2.087 69 F HA -0.327 4.197 4.527 -0.005 0.000 0.299 69 F C 2.167 177.838 175.800 -0.215 0.000 1.100 69 F CA 1.992 59.900 58.000 -0.153 0.000 1.226 69 F CB -0.113 38.794 39.000 -0.155 0.000 0.983 69 F HN -0.055 nan 8.300 nan 0.000 0.479 70 A N 0.567 123.324 122.820 -0.104 0.000 1.834 70 A HA -0.202 4.115 4.320 -0.004 0.000 0.216 70 A C 2.381 179.742 177.584 -0.372 0.000 1.203 70 A CA 3.196 54.976 52.037 -0.429 0.000 0.621 70 A CB -1.703 16.543 19.000 -1.256 0.000 0.841 70 A HN 0.485 nan 8.150 nan 0.000 0.446 71 K N 0.105 120.352 120.400 -0.255 0.000 2.032 71 K HA -0.287 4.031 4.320 -0.004 0.000 0.218 71 K C 2.314 178.870 176.600 -0.073 0.000 1.054 71 K CA 3.016 59.295 56.287 -0.013 0.000 0.941 71 K CB -1.972 30.564 32.500 0.059 0.000 0.720 71 K HN 1.216 nan 8.250 nan 0.000 0.449 72 S N 0.138 115.754 115.700 -0.140 0.000 2.465 72 S HA 0.032 4.500 4.470 -0.004 0.000 0.241 72 S C 2.431 176.909 174.600 -0.203 0.000 1.000 72 S CA 1.879 59.983 58.200 -0.160 0.000 0.964 72 S CB -1.110 61.980 63.200 -0.184 0.000 0.763 72 S HN 1.059 nan 8.310 nan 0.000 0.512 73 L N 0.009 121.067 121.223 -0.276 0.000 2.044 73 L HA 0.454 4.791 4.340 -0.004 0.000 0.205 73 L C 2.948 179.787 176.870 -0.052 0.000 1.075 73 L CA 2.150 56.873 54.840 -0.196 0.000 0.747 73 L CB -2.158 39.753 42.059 -0.248 0.000 0.903 73 L HN 0.722 nan 8.230 nan 0.000 0.435 74 F N -1.125 118.803 119.950 -0.036 0.000 2.731 74 F HA 0.234 4.758 4.527 -0.004 0.000 0.304 74 F C 1.903 177.707 175.800 0.008 0.000 1.133 74 F CA 0.849 58.855 58.000 0.010 0.000 1.380 74 F CB -0.524 38.508 39.000 0.052 0.000 1.079 74 F HN 0.458 nan 8.300 nan 0.000 0.550 75 D N -0.705 119.688 120.400 -0.011 0.000 2.290 75 D HA 0.352 4.989 4.640 -0.004 0.000 0.224 75 D C 2.165 178.463 176.300 -0.004 0.000 0.967 75 D CA 2.208 56.204 54.000 -0.007 0.000 0.893 75 D CB 0.765 41.554 40.800 -0.019 0.000 1.037 75 D HN 0.440 nan 8.370 nan 0.000 0.477 76 G N -0.472 108.326 108.800 -0.003 0.000 3.145 76 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.195 76 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.195 76 G C 1.489 176.400 174.900 0.018 0.000 2.278 76 G CA 1.188 46.295 45.100 0.012 0.000 1.441 76 G HN 0.478 nan 8.290 nan 0.000 0.452 77 R N 0.200 120.696 120.500 -0.007 0.000 2.344 77 R HA -0.252 4.085 4.340 -0.004 0.000 0.210 77 R C 2.903 179.182 176.300 -0.035 0.000 1.089 77 R CA 3.456 59.542 56.100 -0.024 0.000 0.748 77 R CB -1.725 28.545 30.300 -0.049 0.000 0.934 77 R HN 1.746 nan 8.270 nan 0.000 0.364 78 L N -1.146 120.012 121.223 -0.108 0.000 2.252 78 L HA -0.287 4.050 4.340 -0.004 0.000 0.246 78 L C 2.563 179.306 176.870 -0.212 0.000 1.123 78 L CA 3.401 58.107 54.840 -0.224 0.000 0.844 78 L CB -1.010 40.852 42.059 -0.329 0.000 0.970 78 L HN 0.626 nan 8.230 nan 0.000 0.440 79 F N -0.791 119.050 119.950 -0.182 0.000 2.171 79 F HA -0.145 4.380 4.527 -0.004 0.000 0.300 79 F C 2.701 178.485 175.800 -0.027 0.000 1.090 79 F CA 1.844 59.733 58.000 -0.185 0.000 1.293 79 F CB -1.033 37.894 39.000 -0.121 0.000 1.013 79 F HN 0.396 nan 8.300 nan 0.000 0.486 80 E N 0.589 120.884 120.200 0.158 0.000 2.072 80 E HA -0.234 4.114 4.350 -0.004 0.000 0.190 80 E C 1.840 178.485 176.600 0.075 0.000 0.982 80 E CA 1.264 57.739 56.400 0.126 0.000 0.803 80 E CB -1.145 28.604 29.700 0.082 0.000 0.755 80 E HN 0.703 nan 8.360 nan 0.000 0.453 81 Q N -1.052 118.758 119.800 0.015 0.000 2.451 81 Q HA 0.407 4.744 4.340 -0.004 0.000 0.206 81 Q C 1.989 177.982 176.000 -0.012 0.000 0.947 81 Q CA 0.888 56.687 55.803 -0.007 0.000 0.937 81 Q CB 0.250 28.968 28.738 -0.033 0.000 1.025 81 Q HN 0.419 nan 8.270 nan 0.000 0.511 82 A N 0.433 123.229 122.820 -0.040 0.000 2.220 82 A HA 0.152 4.470 4.320 -0.004 0.000 0.211 82 A C 1.904 179.586 177.584 0.163 0.000 1.176 82 A CA 0.433 52.437 52.037 -0.055 0.000 0.834 82 A CB 0.174 18.974 19.000 -0.333 0.000 0.868 82 A HN 0.336 nan 8.150 nan 0.000 0.488 83 S N 0.386 116.248 115.700 0.269 0.000 2.348 83 S HA -0.024 4.443 4.470 -0.004 0.000 0.219 83 S C 2.499 177.218 174.600 0.198 0.000 1.033 83 S CA 1.292 59.701 58.200 0.348 0.000 0.974 83 S CB -0.641 62.752 63.200 0.322 0.000 0.868 83 S HN 0.744 nan 8.310 nan 0.000 0.459 84 R N 1.786 122.360 120.500 0.124 0.000 2.096 84 R HA 0.030 4.367 4.340 -0.004 0.000 0.240 84 R C 2.272 178.606 176.300 0.056 0.000 1.139 84 R CA 1.898 58.021 56.100 0.038 0.000 0.952 84 R CB -1.960 28.307 30.300 -0.056 0.000 0.854 84 R HN 0.503 nan 8.270 nan 0.000 0.436 85 L N -0.073 121.212 121.223 0.103 0.000 2.089 85 L HA -0.248 4.090 4.340 -0.004 0.000 0.213 85 L C 3.123 180.158 176.870 0.273 0.000 1.079 85 L CA 1.617 56.575 54.840 0.196 0.000 0.758 85 L CB -0.517 41.620 42.059 0.131 0.000 0.891 85 L HN 0.597 nan 8.230 nan 0.000 0.433 86 A N -0.186 122.766 122.820 0.220 0.000 1.874 86 A HA -0.114 4.204 4.320 -0.004 0.000 0.214 86 A C 2.295 179.981 177.584 0.170 0.000 1.189 86 A CA 1.356 53.508 52.037 0.192 0.000 0.615 86 A CB -0.734 18.371 19.000 0.174 0.000 0.830 86 A HN 0.414 nan 8.150 nan 0.000 0.443 87 E N -0.801 119.527 120.200 0.212 0.000 2.533 87 E HA -0.041 4.306 4.350 -0.004 0.000 0.201 87 E C 1.128 177.769 176.600 0.069 0.000 1.097 87 E CA 1.523 58.028 56.400 0.174 0.000 0.887 87 E CB -0.831 29.000 29.700 0.218 0.000 0.855 87 E HN 0.878 nan 8.360 nan 0.000 0.540 88 H N -3.269 115.720 119.070 -0.136 0.000 3.734 88 H HA 0.330 4.883 4.556 -0.005 0.000 0.253 88 H C -0.888 173.999 175.328 -0.735 0.000 1.072 88 H CA -0.162 55.617 56.048 -0.448 0.000 1.147 88 H CB 0.704 30.121 29.762 -0.574 0.000 1.495 88 H HN 0.404 nan 8.280 nan 0.000 0.588 89 Y N 0.646 121.043 120.300 0.161 0.000 2.421 89 Y HA 0.168 4.715 4.550 -0.005 0.000 0.339 89 Y C 1.112 177.060 175.900 0.080 0.000 0.996 89 Y CA -1.047 57.120 58.100 0.111 0.000 1.046 89 Y CB 1.777 40.308 38.460 0.118 0.000 1.226 89 Y HN 0.112 nan 8.280 nan 0.000 0.445 90 E N 0.001 120.315 120.200 0.190 0.000 2.118 90 E HA -0.082 4.265 4.350 -0.004 0.000 0.195 90 E C -0.042 176.623 176.600 0.109 0.000 0.992 90 E CA 1.371 57.840 56.400 0.115 0.000 0.804 90 E CB 0.036 29.788 29.700 0.086 0.000 0.741 90 E HN 0.409 nan 8.360 nan 0.000 0.458 91 T N 0.739 115.379 114.554 0.142 0.000 2.797 91 T HA 0.481 4.829 4.350 -0.004 0.000 0.279 91 T C -1.308 173.451 174.700 0.098 0.000 0.991 91 T CA -0.727 61.425 62.100 0.086 0.000 0.979 91 T CB 1.789 70.731 68.868 0.123 0.000 0.943 91 T HN -0.012 nan 8.240 nan 0.000 0.444 92 V N 5.060 124.969 119.914 -0.010 0.000 2.380 92 V HA 0.443 4.560 4.120 -0.004 0.000 0.286 92 V C -0.917 175.120 176.094 -0.095 0.000 1.015 92 V CA -0.861 61.449 62.300 0.017 0.000 0.834 92 V CB 0.748 32.601 31.823 0.049 0.000 1.009 92 V HN 0.818 nan 8.190 nan 0.000 0.428 93 F N 5.027 124.981 119.950 0.008 0.000 2.391 93 F HA 0.549 5.075 4.527 -0.003 0.000 0.359 93 F C 0.359 176.157 175.800 -0.004 0.000 1.122 93 F CA -0.260 57.737 58.000 -0.005 0.000 1.120 93 F CB 1.134 40.121 39.000 -0.021 0.000 1.142 93 F HN 0.285 nan 8.300 nan 0.000 0.483 94 I N 5.823 126.466 120.570 0.123 0.000 2.330 94 I HA 0.329 4.497 4.170 -0.004 0.000 0.289 94 I C -0.500 175.665 176.117 0.081 0.000 1.001 94 I CA -0.466 60.893 61.300 0.098 0.000 1.193 94 I CB 1.100 39.144 38.000 0.073 0.000 1.345 94 I HN 0.383 nan 8.210 nan 0.000 0.461 95 I N 7.137 127.746 120.570 0.065 0.000 2.339 95 I HA 0.283 4.451 4.170 -0.004 0.000 0.290 95 I C -0.235 175.854 176.117 -0.047 0.000 0.994 95 I CA -0.765 60.541 61.300 0.010 0.000 1.191 95 I CB 1.635 39.634 38.000 -0.002 0.000 1.343 95 I HN 0.163 nan 8.210 nan 0.000 0.458 96 V N 6.318 126.152 119.914 -0.134 0.000 2.364 96 V HA 0.147 4.265 4.120 -0.004 0.000 0.272 96 V C 0.302 176.312 176.094 -0.140 0.000 1.036 96 V CA -0.375 61.794 62.300 -0.218 0.000 0.880 96 V CB 1.278 32.804 31.823 -0.496 0.000 0.991 96 V HN 0.732 nan 8.190 nan 0.000 0.460 97 E N 4.537 124.682 120.200 -0.090 0.000 2.115 97 E HA 0.587 4.935 4.350 -0.004 0.000 0.282 97 E C 0.077 176.643 176.600 -0.057 0.000 0.987 97 E CA 0.261 56.626 56.400 -0.058 0.000 0.797 97 E CB 1.024 30.708 29.700 -0.027 0.000 1.086 97 E HN 0.971 nan 8.360 nan 0.000 0.397 98 G N 4.207 112.974 108.800 -0.055 0.000 2.525 98 G HA2 -0.109 3.848 3.960 -0.004 0.000 0.685 98 G HA3 -0.109 3.848 3.960 -0.004 0.000 0.685 98 G C -2.969 171.898 174.900 -0.054 0.000 1.285 98 G CA -1.234 43.840 45.100 -0.043 0.000 0.849 98 G HN 0.440 nan 8.290 nan 0.000 0.653 99 P HA 0.157 nan 4.420 nan 0.000 0.258 99 P C -1.387 175.886 177.300 -0.045 0.000 1.187 99 P CA -0.532 62.551 63.100 -0.027 0.000 0.767 99 P CB 0.455 32.152 31.700 -0.005 0.000 0.770 100 P HA -0.224 nan 4.420 nan 0.000 0.224 100 P C 0.206 177.431 177.300 -0.124 0.000 1.130 100 P CA 1.466 64.490 63.100 -0.126 0.000 0.976 100 P CB -0.110 31.554 31.700 -0.060 0.000 0.781 101 V N 1.150 121.037 119.914 -0.045 0.000 2.328 101 V HA 0.256 4.373 4.120 -0.004 0.000 0.278 101 V C -2.163 173.958 176.094 0.045 0.000 1.021 101 V CA -1.558 60.740 62.300 -0.003 0.000 0.838 101 V CB 0.948 32.788 31.823 0.030 0.000 0.999 101 V HN 0.036 nan 8.190 nan 0.000 0.447 102 P HA 0.337 nan 4.420 nan 0.000 0.276 102 P C 1.047 178.418 177.300 0.119 0.000 1.235 102 P CA -0.293 62.867 63.100 0.101 0.000 0.772 102 P CB 0.745 32.531 31.700 0.143 0.000 0.871 103 R N 2.229 122.772 120.500 0.073 0.000 2.198 103 R HA -0.279 4.059 4.340 -0.004 0.000 0.258 103 R C 2.292 178.615 176.300 0.038 0.000 1.173 103 R CA 2.624 58.755 56.100 0.052 0.000 0.991 103 R CB -2.023 28.295 30.300 0.031 0.000 0.879 103 R HN 0.378 nan 8.270 nan 0.000 0.460 104 R N -0.905 119.615 120.500 0.033 0.000 2.083 104 R HA -0.095 4.242 4.340 -0.004 0.000 0.237 104 R C 1.154 177.354 176.300 -0.167 0.000 1.137 104 R CA 1.893 57.946 56.100 -0.079 0.000 0.951 104 R CB -0.887 29.355 30.300 -0.098 0.000 0.851 104 R HN 0.821 nan 8.270 nan 0.000 0.434 105 Y N 0.121 120.430 120.300 0.015 0.000 2.933 105 Y HA 0.453 5.001 4.550 -0.005 0.000 0.380 105 Y C 0.927 176.838 175.900 0.018 0.000 1.056 105 Y CA 0.254 58.364 58.100 0.017 0.000 1.704 105 Y CB -0.168 38.304 38.460 0.019 0.000 1.558 105 Y HN 0.291 nan 8.280 nan 0.000 0.501 106 R N 0.527 121.089 120.500 0.103 0.000 2.247 106 R HA 0.714 5.052 4.340 -0.004 0.000 0.329 106 R C 0.637 176.972 176.300 0.058 0.000 1.014 106 R CA -0.009 56.140 56.100 0.083 0.000 0.907 106 R CB 0.221 30.559 30.300 0.063 0.000 1.146 106 R HN 0.595 nan 8.270 nan 0.000 0.499 107 G N 1.561 110.404 108.800 0.071 0.000 3.594 107 G HA2 0.022 3.979 3.960 -0.004 0.000 0.107 107 G HA3 0.022 3.979 3.960 -0.004 0.000 0.107 107 G C -0.471 174.471 174.900 0.071 0.000 1.307 107 G CA -0.253 44.880 45.100 0.055 0.000 1.089 107 G HN 0.701 nan 8.290 nan 0.000 0.364 108 R N 2.871 123.420 120.500 0.081 0.000 3.247 108 R HA 0.343 4.680 4.340 -0.004 0.000 0.212 108 R C 1.026 177.390 176.300 0.107 0.000 1.604 108 R CA 0.624 56.778 56.100 0.089 0.000 1.279 108 R CB -0.295 30.057 30.300 0.087 0.000 1.277 108 R HN 0.725 nan 8.270 nan 0.000 0.669 109 E N -0.497 119.775 120.200 0.120 0.000 2.250 109 E HA -0.092 4.255 4.350 -0.004 0.000 0.192 109 E C 0.974 177.710 176.600 0.226 0.000 0.986 109 E CA -0.038 56.462 56.400 0.167 0.000 0.849 109 E CB -0.060 29.767 29.700 0.212 0.000 0.797 109 E HN 0.225 nan 8.360 nan 0.000 0.482 110 R N 0.879 121.478 120.500 0.164 0.000 2.241 110 R HA 0.009 4.346 4.340 -0.004 0.000 0.224 110 R C 2.309 178.692 176.300 0.138 0.000 1.101 110 R CA 1.409 57.599 56.100 0.151 0.000 0.995 110 R CB -0.718 29.640 30.300 0.096 0.000 0.870 110 R HN 0.445 nan 8.270 nan 0.000 0.463 111 S N 0.531 116.299 115.700 0.113 0.000 2.398 111 S HA 0.154 4.622 4.470 -0.004 0.000 0.220 111 S C 2.017 176.670 174.600 0.087 0.000 1.046 111 S CA 0.580 58.837 58.200 0.094 0.000 0.953 111 S CB -0.257 62.988 63.200 0.074 0.000 0.856 111 S HN 0.267 nan 8.310 nan 0.000 0.506 112 L N 0.136 121.382 121.223 0.039 0.000 2.089 112 L HA -0.223 4.114 4.340 -0.004 0.000 0.213 112 L C 2.274 179.046 176.870 -0.163 0.000 1.079 112 L CA 1.761 56.563 54.840 -0.064 0.000 0.758 112 L CB -0.660 41.291 42.059 -0.180 0.000 0.891 112 L HN 0.353 nan 8.230 nan 0.000 0.433 113 Y N -0.927 119.422 120.300 0.081 0.000 2.231 113 Y HA -0.022 4.525 4.550 -0.005 0.000 0.294 113 Y C 2.660 178.606 175.900 0.076 0.000 1.120 113 Y CA 0.656 58.794 58.100 0.063 0.000 1.141 113 Y CB -0.426 38.059 38.460 0.042 0.000 1.022 113 Y HN 0.066 nan 8.280 nan 0.000 0.523 114 A N 0.555 123.506 122.820 0.218 0.000 1.958 114 A HA -0.306 4.011 4.320 -0.004 0.000 0.221 114 A C 2.329 180.022 177.584 0.182 0.000 1.178 114 A CA 2.311 54.448 52.037 0.168 0.000 0.642 114 A CB -1.206 17.871 19.000 0.129 0.000 0.816 114 A HN 0.458 nan 8.150 nan 0.000 0.453 115 A N -1.010 121.920 122.820 0.185 0.000 1.843 115 A HA 0.027 4.344 4.320 -0.004 0.000 0.213 115 A C 2.231 179.885 177.584 0.117 0.000 1.202 115 A CA 1.549 53.718 52.037 0.220 0.000 0.607 115 A CB -0.581 18.526 19.000 0.179 0.000 0.847 115 A HN 0.489 nan 8.150 nan 0.000 0.445 116 M N -0.173 119.496 119.600 0.115 0.000 2.151 116 M HA -0.305 4.172 4.480 -0.004 0.000 0.256 116 M C 2.475 178.824 176.300 0.081 0.000 1.072 116 M CA 2.092 57.443 55.300 0.085 0.000 1.090 116 M CB -0.549 32.097 32.600 0.076 0.000 1.294 116 M HN 0.487 nan 8.290 nan 0.000 0.415 117 A N -0.194 122.700 122.820 0.124 0.000 2.019 117 A HA -0.006 4.311 4.320 -0.004 0.000 0.219 117 A C 2.294 179.951 177.584 0.121 0.000 1.164 117 A CA 1.826 53.930 52.037 0.112 0.000 0.644 117 A CB -0.832 18.238 19.000 0.118 0.000 0.805 117 A HN 0.565 nan 8.150 nan 0.000 0.449 118 A N 0.049 122.966 122.820 0.161 0.000 1.841 118 A HA 0.008 4.325 4.320 -0.004 0.000 0.214 118 A C 2.045 179.753 177.584 0.206 0.000 1.195 118 A CA 1.438 53.617 52.037 0.237 0.000 0.611 118 A CB -0.766 18.480 19.000 0.409 0.000 0.835 118 A HN 0.443 nan 8.150 nan 0.000 0.443 119 L N -0.420 120.801 121.223 -0.003 0.000 2.129 119 L HA -0.298 4.039 4.340 -0.004 0.000 0.212 119 L C 2.792 179.679 176.870 0.028 0.000 1.087 119 L CA 1.861 56.582 54.840 -0.199 0.000 0.757 119 L CB -0.594 41.241 42.059 -0.373 0.000 0.896 119 L HN 0.489 nan 8.230 nan 0.000 0.434 120 Q N -0.317 119.509 119.800 0.043 0.000 1.946 120 Q HA -0.138 4.199 4.340 -0.004 0.000 0.199 120 Q C 2.382 178.434 176.000 0.087 0.000 0.979 120 Q CA 1.454 57.285 55.803 0.047 0.000 0.834 120 Q CB -0.224 28.530 28.738 0.027 0.000 0.899 120 Q HN 0.425 nan 8.270 nan 0.000 0.431 121 L N 0.772 122.055 121.223 0.101 0.000 1.989 121 L HA -0.247 4.090 4.340 -0.004 0.000 0.211 121 L C 1.916 178.859 176.870 0.121 0.000 1.071 121 L CA 1.175 56.072 54.840 0.095 0.000 0.749 121 L CB -0.494 41.619 42.059 0.089 0.000 0.890 121 L HN 0.217 nan 8.230 nan 0.000 0.431 122 D N -1.252 119.274 120.400 0.209 0.000 2.162 122 D HA -0.131 4.507 4.640 -0.004 0.000 0.203 122 D C 1.649 178.032 176.300 0.138 0.000 0.967 122 D CA 1.442 55.569 54.000 0.212 0.000 0.840 122 D CB 0.001 41.030 40.800 0.382 0.000 0.972 122 D HN 0.340 nan 8.370 nan 0.000 0.482 123 Y N -0.756 119.574 120.300 0.051 0.000 2.481 123 Y HA 0.344 4.891 4.550 -0.005 0.000 0.247 123 Y C 1.945 177.850 175.900 0.008 0.000 1.151 123 Y CA 0.090 58.210 58.100 0.034 0.000 1.238 123 Y CB 0.738 39.209 38.460 0.018 0.000 1.179 123 Y HN 0.027 nan 8.280 nan 0.000 0.524 124 G N 0.597 109.478 108.800 0.136 0.000 2.353 124 G HA2 -0.356 3.601 3.960 -0.004 0.000 0.258 124 G HA3 -0.356 3.601 3.960 -0.004 0.000 0.258 124 G C 0.308 175.213 174.900 0.009 0.000 1.013 124 G CA 0.318 45.451 45.100 0.055 0.000 0.622 124 G HN 0.132 nan 8.290 nan 0.000 0.535 125 I N 1.591 122.179 120.570 0.030 0.000 3.163 125 I HA 0.221 4.389 4.170 -0.004 0.000 0.332 125 I C 1.355 177.397 176.117 -0.126 0.000 1.205 125 I CA 1.134 62.403 61.300 -0.051 0.000 1.473 125 I CB -1.168 36.802 38.000 -0.050 0.000 1.300 125 I HN 0.727 nan 8.210 nan 0.000 0.532 126 R N 7.382 127.716 120.500 -0.276 0.000 2.198 126 R HA 0.560 4.897 4.340 -0.004 0.000 0.339 126 R C -0.503 175.646 176.300 -0.252 0.000 1.020 126 R CA -0.548 55.341 56.100 -0.351 0.000 0.864 126 R CB 0.510 30.392 30.300 -0.697 0.000 1.105 126 R HN 0.671 nan 8.270 nan 0.000 0.463 127 L N 3.159 124.317 121.223 -0.108 0.000 2.326 127 L HA 0.601 4.938 4.340 -0.004 0.000 0.278 127 L C 0.039 176.910 176.870 0.001 0.000 1.092 127 L CA -0.323 54.492 54.840 -0.041 0.000 0.810 127 L CB 1.514 43.551 42.059 -0.038 0.000 1.153 127 L HN 0.711 nan 8.230 nan 0.000 0.439 128 M N 3.546 123.159 119.600 0.021 0.000 2.658 128 M HA 0.393 4.870 4.480 -0.004 0.000 0.295 128 M C -1.097 175.178 176.300 -0.042 0.000 1.248 128 M CA -0.843 54.471 55.300 0.024 0.000 0.843 128 M CB 2.321 34.974 32.600 0.088 0.000 1.749 128 M HN 0.421 nan 8.290 nan 0.000 0.464 129 N N 1.930 120.605 118.700 -0.042 0.000 2.617 129 N HA 0.268 5.005 4.740 -0.004 0.000 0.263 129 N C -0.909 174.569 175.510 -0.053 0.000 1.074 129 N CA -0.090 52.916 53.050 -0.073 0.000 0.841 129 N CB 1.766 40.206 38.487 -0.078 0.000 1.221 129 N HN 0.705 nan 8.380 nan 0.000 0.529 130 T N -1.324 113.195 114.554 -0.059 0.000 2.849 130 T HA 0.288 4.635 4.350 -0.004 0.000 0.284 130 T C 1.471 176.144 174.700 -0.047 0.000 1.004 130 T CA -0.472 61.598 62.100 -0.049 0.000 1.021 130 T CB 1.611 70.448 68.868 -0.052 0.000 1.013 130 T HN 0.299 nan 8.240 nan 0.000 0.527 131 M N 0.902 120.480 119.600 -0.036 0.000 2.325 131 M HA 0.121 4.598 4.480 -0.004 0.000 0.265 131 M C 0.107 176.391 176.300 -0.026 0.000 1.094 131 M CA 1.110 56.393 55.300 -0.028 0.000 1.161 131 M CB 0.169 32.756 32.600 -0.022 0.000 1.358 131 M HN 0.939 nan 8.290 nan 0.000 0.446 132 D N -2.080 118.304 120.400 -0.026 0.000 2.664 132 D HA 0.230 4.867 4.640 -0.004 0.000 0.292 132 D C -2.645 173.641 176.300 -0.024 0.000 1.214 132 D CA -1.198 52.789 54.000 -0.021 0.000 0.932 132 D CB 0.195 40.986 40.800 -0.015 0.000 1.420 132 D HN -0.144 nan 8.370 nan 0.000 0.471 133 P HA -0.144 nan 4.420 nan 0.000 0.218 133 P C 1.359 178.642 177.300 -0.028 0.000 1.148 133 P CA 2.508 65.598 63.100 -0.017 0.000 0.822 133 P CB -0.114 31.585 31.700 -0.001 0.000 0.784 134 K N 0.636 121.020 120.400 -0.026 0.000 1.973 134 K HA -0.095 4.222 4.320 -0.004 0.000 0.212 134 K C 2.592 179.164 176.600 -0.046 0.000 1.047 134 K CA 1.983 58.251 56.287 -0.032 0.000 0.937 134 K CB -2.271 30.215 32.500 -0.025 0.000 0.721 134 K HN 0.246 nan 8.250 nan 0.000 0.440 135 G N 0.729 109.503 108.800 -0.043 0.000 2.513 135 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.219 135 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.219 135 G C 2.024 176.882 174.900 -0.070 0.000 1.160 135 G CA 1.986 47.055 45.100 -0.051 0.000 0.767 135 G HN 0.511 nan 8.290 nan 0.000 0.571 136 T N 1.459 115.973 114.554 -0.068 0.000 2.699 136 T HA -0.093 4.254 4.350 -0.004 0.000 0.268 136 T C 2.737 177.356 174.700 -0.136 0.000 1.036 136 T CA 1.905 63.952 62.100 -0.089 0.000 1.147 136 T CB -0.371 68.460 68.868 -0.061 0.000 0.862 136 T HN 0.455 nan 8.240 nan 0.000 0.446 137 A N 1.026 123.777 122.820 -0.116 0.000 1.854 137 A HA 0.110 4.428 4.320 -0.004 0.000 0.214 137 A C 2.305 179.804 177.584 -0.143 0.000 1.192 137 A CA 0.956 52.907 52.037 -0.144 0.000 0.611 137 A CB -0.871 18.077 19.000 -0.088 0.000 0.832 137 A HN 0.445 nan 8.150 nan 0.000 0.442 138 L N -0.166 120.995 121.223 -0.103 0.000 2.010 138 L HA -0.285 4.052 4.340 -0.004 0.000 0.219 138 L C 2.541 179.341 176.870 -0.117 0.000 1.077 138 L CA 1.757 56.541 54.840 -0.093 0.000 0.773 138 L CB -0.953 41.065 42.059 -0.069 0.000 0.892 138 L HN 0.264 nan 8.230 nan 0.000 0.436 139 V N 0.429 120.266 119.914 -0.129 0.000 2.282 139 V HA -0.320 3.797 4.120 -0.004 0.000 0.249 139 V C 2.267 178.228 176.094 -0.222 0.000 1.057 139 V CA 2.362 64.568 62.300 -0.155 0.000 1.032 139 V CB -0.536 31.201 31.823 -0.143 0.000 0.645 139 V HN 0.403 nan 8.190 nan 0.000 0.447 140 I N -0.173 120.244 120.570 -0.255 0.000 2.353 140 I HA -0.196 3.971 4.170 -0.004 0.000 0.248 140 I C 2.529 178.510 176.117 -0.227 0.000 1.119 140 I CA 1.770 62.886 61.300 -0.305 0.000 1.417 140 I CB -0.691 37.057 38.000 -0.419 0.000 1.078 140 I HN 0.413 nan 8.210 nan 0.000 0.421 141 E N 2.009 122.104 120.200 -0.175 0.000 2.070 141 E HA -0.237 4.110 4.350 -0.004 0.000 0.197 141 E C 2.181 178.710 176.600 -0.119 0.000 1.004 141 E CA 2.248 58.572 56.400 -0.126 0.000 0.805 141 E CB 0.052 29.694 29.700 -0.097 0.000 0.744 141 E HN 0.511 nan 8.360 nan 0.000 0.451 142 S N 0.856 116.481 115.700 -0.125 0.000 2.383 142 S HA -0.093 4.374 4.470 -0.004 0.000 0.227 142 S C 2.069 176.590 174.600 -0.131 0.000 1.026 142 S CA 0.926 59.060 58.200 -0.109 0.000 0.981 142 S CB -0.259 62.881 63.200 -0.099 0.000 0.818 142 S HN 0.257 nan 8.310 nan 0.000 0.472 143 L N 1.327 122.433 121.223 -0.195 0.000 2.046 143 L HA -0.142 4.196 4.340 -0.004 0.000 0.208 143 L C 2.883 179.654 176.870 -0.165 0.000 1.077 143 L CA 1.213 55.910 54.840 -0.238 0.000 0.747 143 L CB -0.818 41.001 42.059 -0.401 0.000 0.896 143 L HN 0.344 nan 8.230 nan 0.000 0.432 144 A N -0.047 122.682 122.820 -0.151 0.000 1.835 144 A HA -0.196 4.122 4.320 -0.004 0.000 0.215 144 A C 2.404 179.937 177.584 -0.085 0.000 1.199 144 A CA 1.403 53.372 52.037 -0.113 0.000 0.615 144 A CB -0.506 18.430 19.000 -0.108 0.000 0.838 144 A HN 0.230 nan 8.150 nan 0.000 0.444 145 R N -0.728 119.725 120.500 -0.079 0.000 2.091 145 R HA -0.081 4.256 4.340 -0.004 0.000 0.238 145 R C 1.939 178.210 176.300 -0.048 0.000 1.136 145 R CA 1.270 57.334 56.100 -0.059 0.000 0.959 145 R CB -1.051 29.216 30.300 -0.055 0.000 0.856 145 R HN 0.555 nan 8.270 nan 0.000 0.437 146 L N 1.405 122.598 121.223 -0.051 0.000 2.622 146 L HA -0.065 4.272 4.340 -0.004 0.000 0.233 146 L C 0.642 177.497 176.870 -0.024 0.000 1.156 146 L CA 0.217 55.037 54.840 -0.034 0.000 0.866 146 L CB 0.008 42.048 42.059 -0.032 0.000 0.980 146 L HN 0.166 nan 8.230 nan 0.000 0.448 165 D N 1.021 121.471 120.400 0.082 0.000 2.178 165 D HA 0.115 4.752 4.640 -0.004 0.000 0.201 165 D C 1.964 178.408 176.300 0.240 0.000 0.980 165 D CA 2.114 56.193 54.000 0.132 0.000 0.842 165 D CB -0.562 40.339 40.800 0.169 0.000 0.948 165 D HN 0.822 nan 8.370 nan 0.000 0.472 166 V N 0.664 120.703 119.914 0.208 0.000 2.287 166 V HA -0.115 4.003 4.120 -0.004 0.000 0.248 166 V C 3.309 179.526 176.094 0.206 0.000 1.053 166 V CA 2.764 65.200 62.300 0.227 0.000 1.027 166 V CB -1.387 30.510 31.823 0.123 0.000 0.646 166 V HN 0.762 nan 8.190 nan 0.000 0.447 167 R N 0.343 120.913 120.500 0.116 0.000 2.083 167 R HA -0.263 4.075 4.340 -0.004 0.000 0.237 167 R C 2.158 178.502 176.300 0.073 0.000 1.137 167 R CA 2.220 58.365 56.100 0.076 0.000 0.951 167 R CB -1.247 29.076 30.300 0.038 0.000 0.851 167 R HN 0.624 nan 8.270 nan 0.000 0.434 168 E N -0.839 119.380 120.200 0.031 0.000 2.085 168 E HA -0.167 4.180 4.350 -0.004 0.000 0.194 168 E C 1.884 178.469 176.600 -0.025 0.000 0.994 168 E CA 1.672 58.043 56.400 -0.049 0.000 0.801 168 E CB -0.443 29.158 29.700 -0.165 0.000 0.743 168 E HN 0.755 nan 8.360 nan 0.000 0.453 169 W N 1.233 122.566 121.300 0.054 0.000 2.317 169 W HA -0.283 4.384 4.660 0.011 0.000 0.318 169 W C 2.542 179.154 176.519 0.155 0.000 1.227 169 W CA 1.839 59.243 57.345 0.098 0.000 1.269 169 W CB -0.470 29.030 29.460 0.067 0.000 1.155 169 W HN 0.186 nan 8.180 nan 0.000 0.484 170 Q N 0.054 120.060 119.800 0.342 0.000 1.991 170 Q HA -0.307 4.030 4.340 -0.004 0.000 0.213 170 Q C 2.098 178.202 176.000 0.173 0.000 1.022 170 Q CA 2.388 58.315 55.803 0.207 0.000 0.877 170 Q CB -1.343 27.454 28.738 0.099 0.000 0.970 170 Q HN 0.389 nan 8.270 nan 0.000 0.414 171 L N -0.562 120.733 121.223 0.119 0.000 2.129 171 L HA -0.227 4.111 4.340 -0.004 0.000 0.212 171 L C 2.502 179.460 176.870 0.147 0.000 1.087 171 L CA 1.169 56.061 54.840 0.086 0.000 0.757 171 L CB -0.611 41.479 42.059 0.053 0.000 0.896 171 L HN 0.280 nan 8.230 nan 0.000 0.434 172 Y N 0.819 121.139 120.300 0.032 0.000 2.224 172 Y HA -0.210 4.333 4.550 -0.013 0.000 0.289 172 Y C 2.356 178.338 175.900 0.137 0.000 1.146 172 Y CA 1.167 59.282 58.100 0.025 0.000 1.182 172 Y CB -0.142 38.283 38.460 -0.058 0.000 0.983 172 Y HN 0.020 nan 8.280 nan 0.000 0.524 173 I N -0.564 120.150 120.570 0.239 0.000 2.179 173 I HA -0.337 3.831 4.170 -0.004 0.000 0.242 173 I C 2.288 178.616 176.117 0.352 0.000 1.088 173 I CA 1.476 62.939 61.300 0.273 0.000 1.357 173 I CB -0.527 37.700 38.000 0.378 0.000 1.051 173 I HN 0.223 nan 8.210 nan 0.000 0.409 174 L N -0.042 121.321 121.223 0.233 0.000 2.156 174 L HA -0.161 4.177 4.340 -0.004 0.000 0.208 174 L C 2.349 179.337 176.870 0.197 0.000 1.095 174 L CA 1.078 56.010 54.840 0.153 0.000 0.770 174 L CB -0.441 41.554 42.059 -0.106 0.000 0.914 174 L HN 0.321 nan 8.230 nan 0.000 0.439 175 Q N -0.792 119.079 119.800 0.119 0.000 2.515 175 Q HA -0.059 4.279 4.340 -0.004 0.000 0.212 175 Q C 2.061 178.102 176.000 0.068 0.000 0.970 175 Q CA 0.562 56.411 55.803 0.077 0.000 0.941 175 Q CB 0.186 28.946 28.738 0.038 0.000 0.998 175 Q HN 0.405 nan 8.270 nan 0.000 0.518 176 S N -0.017 115.748 115.700 0.109 0.000 2.446 176 S HA 0.029 4.497 4.470 -0.004 0.000 0.225 176 S C 0.258 174.886 174.600 0.047 0.000 1.016 176 S CA 0.221 58.425 58.200 0.008 0.000 0.943 176 S CB 0.081 63.237 63.200 -0.074 0.000 0.786 176 S HN 0.189 nan 8.310 nan 0.000 0.508 177 F N 2.569 122.544 119.950 0.041 0.000 2.459 177 F HA 0.311 4.834 4.527 -0.008 0.000 0.346 177 F C -2.245 173.585 175.800 0.050 0.000 1.128 177 F CA -2.385 55.658 58.000 0.072 0.000 1.268 177 F CB -0.225 38.866 39.000 0.151 0.000 1.161 177 F HN -0.066 nan 8.300 nan 0.000 0.583 178 P HA 0.212 nan 4.420 nan 0.000 0.271 178 P C 0.638 178.015 177.300 0.128 0.000 1.216 178 P CA 0.596 63.764 63.100 0.114 0.000 0.776 178 P CB 0.863 32.610 31.700 0.079 0.000 0.881 179 G N 2.551 111.403 108.800 0.088 0.000 2.328 179 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.256 179 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.256 179 G C 0.223 175.170 174.900 0.079 0.000 1.014 179 G CA -0.158 44.989 45.100 0.077 0.000 0.620 179 G HN 0.525 nan 8.290 nan 0.000 0.530 180 I N 2.725 123.359 120.570 0.106 0.000 2.436 180 I HA 0.462 4.629 4.170 -0.004 0.000 0.289 180 I C 1.372 177.522 176.117 0.056 0.000 1.083 180 I CA 0.328 61.678 61.300 0.082 0.000 1.372 180 I CB 0.766 38.830 38.000 0.108 0.000 1.408 180 I HN 0.224 nan 8.210 nan 0.000 0.516 181 G N 4.773 113.593 108.800 0.033 0.000 2.511 181 G HA2 0.254 4.211 3.960 -0.004 0.000 0.316 181 G HA3 0.254 4.211 3.960 -0.004 0.000 0.316 181 G C 0.757 175.664 174.900 0.011 0.000 1.210 181 G CA -0.584 44.530 45.100 0.023 0.000 0.969 181 G HN 0.704 nan 8.290 nan 0.000 0.492 182 R N -0.557 119.950 120.500 0.012 0.000 2.113 182 R HA -0.207 4.131 4.340 -0.004 0.000 0.244 182 R C 2.984 179.279 176.300 -0.009 0.000 1.142 182 R CA 2.651 58.754 56.100 0.004 0.000 0.953 182 R CB -0.256 30.048 30.300 0.007 0.000 0.860 182 R HN 0.548 nan 8.270 nan 0.000 0.438 183 R N -0.432 120.063 120.500 -0.008 0.000 2.093 183 R HA -0.027 4.311 4.340 -0.004 0.000 0.224 183 R C 2.225 178.510 176.300 -0.024 0.000 1.101 183 R CA 1.745 57.836 56.100 -0.015 0.000 0.979 183 R CB -1.639 28.655 30.300 -0.010 0.000 0.877 183 R HN 0.480 nan 8.270 nan 0.000 0.441 184 T N 0.528 115.071 114.554 -0.019 0.000 2.881 184 T HA 0.002 4.350 4.350 -0.004 0.000 0.270 184 T C 2.363 177.023 174.700 -0.066 0.000 1.068 184 T CA 1.193 63.276 62.100 -0.028 0.000 1.131 184 T CB -0.332 68.531 68.868 -0.008 0.000 0.871 184 T HN 0.634 nan 8.240 nan 0.000 0.479 185 A N 2.121 124.903 122.820 -0.064 0.000 1.873 185 A HA -0.135 4.182 4.320 -0.004 0.000 0.215 185 A C 2.246 179.763 177.584 -0.110 0.000 1.186 185 A CA 1.513 53.487 52.037 -0.105 0.000 0.616 185 A CB -0.547 18.419 19.000 -0.057 0.000 0.823 185 A HN 0.586 nan 8.150 nan 0.000 0.442 186 E N -0.327 119.832 120.200 -0.067 0.000 2.038 186 E HA -0.235 4.113 4.350 -0.004 0.000 0.195 186 E C 2.289 178.847 176.600 -0.070 0.000 1.000 186 E CA 1.283 57.647 56.400 -0.059 0.000 0.803 186 E CB -0.296 29.381 29.700 -0.038 0.000 0.750 186 E HN 0.486 nan 8.360 nan 0.000 0.448 187 R N 0.349 120.810 120.500 -0.065 0.000 2.117 187 R HA -0.179 4.159 4.340 -0.004 0.000 0.243 187 R C 2.408 178.659 176.300 -0.081 0.000 1.143 187 R CA 1.234 57.294 56.100 -0.065 0.000 0.968 187 R CB -0.408 29.863 30.300 -0.047 0.000 0.863 187 R HN 0.202 nan 8.270 nan 0.000 0.444 188 I N 0.564 121.070 120.570 -0.107 0.000 2.179 188 I HA -0.304 3.864 4.170 -0.004 0.000 0.242 188 I C 2.293 178.372 176.117 -0.064 0.000 1.088 188 I CA 1.291 62.518 61.300 -0.121 0.000 1.357 188 I CB -0.105 37.610 38.000 -0.475 0.000 1.051 188 I HN 0.153 nan 8.210 nan 0.000 0.409 189 L N 0.249 121.398 121.223 -0.123 0.000 2.027 189 L HA -0.232 4.106 4.340 -0.004 0.000 0.206 189 L C 3.097 179.939 176.870 -0.047 0.000 1.074 189 L CA 1.831 56.625 54.840 -0.077 0.000 0.745 189 L CB -1.008 41.003 42.059 -0.081 0.000 0.898 189 L HN 0.359 nan 8.230 nan 0.000 0.433 190 E N 0.519 120.681 120.200 -0.064 0.000 2.097 190 E HA -0.300 4.047 4.350 -0.004 0.000 0.196 190 E C 2.370 178.910 176.600 -0.100 0.000 1.000 190 E CA 2.207 58.566 56.400 -0.068 0.000 0.804 190 E CB -0.969 28.691 29.700 -0.066 0.000 0.740 190 E HN 0.595 nan 8.360 nan 0.000 0.454 191 R N -0.752 119.648 120.500 -0.166 0.000 2.075 191 R HA 0.283 4.620 4.340 -0.004 0.000 0.226 191 R C 2.229 178.315 176.300 -0.357 0.000 1.114 191 R CA 1.528 57.431 56.100 -0.328 0.000 0.972 191 R CB -0.884 29.078 30.300 -0.562 0.000 0.869 191 R HN 0.578 nan 8.270 nan 0.000 0.437 192 F N -1.004 118.927 119.950 -0.032 0.000 2.619 192 F HA 0.309 4.832 4.527 -0.007 0.000 0.293 192 F C 2.301 178.087 175.800 -0.024 0.000 1.119 192 F CA 0.769 58.765 58.000 -0.007 0.000 1.445 192 F CB 0.822 39.845 39.000 0.039 0.000 1.119 192 F HN 0.510 nan 8.300 nan 0.000 0.573 193 G N -0.271 108.590 108.800 0.102 0.000 2.900 193 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.223 193 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.223 193 G C 0.455 175.375 174.900 0.033 0.000 1.293 193 G CA 0.247 45.376 45.100 0.048 0.000 0.792 193 G HN 0.291 nan 8.290 nan 0.000 0.527 194 S N -0.022 115.705 115.700 0.045 0.000 2.570 194 S HA 0.698 5.166 4.470 -0.004 0.000 0.286 194 S C 1.385 175.935 174.600 -0.084 0.000 1.099 194 S CA -0.324 57.871 58.200 -0.008 0.000 0.913 194 S CB 1.944 65.151 63.200 0.012 0.000 1.085 194 S HN 0.399 nan 8.310 nan 0.000 0.480 195 L N 1.589 122.699 121.223 -0.188 0.000 1.944 195 L HA -0.170 4.167 4.340 -0.004 0.000 0.218 195 L C 2.669 179.279 176.870 -0.432 0.000 1.075 195 L CA 1.674 56.203 54.840 -0.518 0.000 0.767 195 L CB -0.648 41.138 42.059 -0.456 0.000 0.890 195 L HN 0.840 nan 8.230 nan 0.000 0.434 196 E N 0.252 120.407 120.200 -0.075 0.000 2.149 196 E HA -0.394 3.954 4.350 -0.004 0.000 0.215 196 E C 2.411 179.031 176.600 0.032 0.000 1.055 196 E CA 2.792 59.250 56.400 0.097 0.000 0.870 196 E CB 0.002 29.754 29.700 0.087 0.000 0.764 196 E HN 0.455 nan 8.360 nan 0.000 0.463 197 R N 0.298 120.798 120.500 -0.000 0.000 2.080 197 R HA -0.202 4.136 4.340 -0.004 0.000 0.236 197 R C 2.107 178.339 176.300 -0.113 0.000 1.137 197 R CA 2.083 58.194 56.100 0.019 0.000 0.943 197 R CB -1.885 28.478 30.300 0.104 0.000 0.846 197 R HN 0.505 nan 8.270 nan 0.000 0.431 198 F N 0.101 119.762 119.950 -0.483 0.000 2.163 198 F HA 0.079 4.607 4.527 0.002 0.000 0.297 198 F C 1.880 177.356 175.800 -0.539 0.000 1.094 198 F CA 0.906 58.300 58.000 -1.010 0.000 1.290 198 F CB -0.093 38.291 39.000 -1.027 0.000 1.017 198 F HN 0.106 nan 8.300 nan 0.000 0.483 199 F N 0.919 120.644 119.950 -0.376 0.000 2.333 199 F HA -0.101 4.423 4.527 -0.005 0.000 0.300 199 F C 2.497 178.112 175.800 -0.309 0.000 1.083 199 F CA 1.336 59.108 58.000 -0.380 0.000 1.395 199 F CB -1.698 37.256 39.000 -0.077 0.000 1.056 199 F HN -0.007 nan 8.300 nan 0.000 0.529 200 T N -0.614 113.898 114.554 -0.070 0.000 3.081 200 T HA 0.309 4.656 4.350 -0.004 0.000 0.255 200 T C 1.114 175.729 174.700 -0.142 0.000 1.113 200 T CA 0.436 62.493 62.100 -0.071 0.000 1.082 200 T CB -0.341 68.518 68.868 -0.014 0.000 0.939 200 T HN 0.145 nan 8.240 nan 0.000 0.506 201 A N 1.929 124.572 122.820 -0.294 0.000 2.366 201 A HA 0.530 4.847 4.320 -0.004 0.000 0.250 201 A C 0.704 178.184 177.584 -0.174 0.000 1.099 201 A CA -0.536 51.351 52.037 -0.250 0.000 0.794 201 A CB 0.171 18.881 19.000 -0.483 0.000 1.056 201 A HN 0.424 nan 8.150 nan 0.000 0.499 202 S N -0.134 115.529 115.700 -0.062 0.000 2.525 202 S HA 0.508 4.975 4.470 -0.004 0.000 0.278 202 S C 1.203 175.792 174.600 -0.018 0.000 1.234 202 S CA 0.028 58.210 58.200 -0.030 0.000 1.058 202 S CB 1.366 64.573 63.200 0.013 0.000 0.983 202 S HN 1.288 nan 8.310 nan 0.000 0.495 203 K N 2.064 122.450 120.400 -0.024 0.000 2.259 203 K HA -0.172 4.146 4.320 -0.004 0.000 0.206 203 K C 2.138 178.755 176.600 0.027 0.000 1.044 203 K CA 2.329 58.613 56.287 -0.005 0.000 0.931 203 K CB -1.670 30.830 32.500 -0.001 0.000 0.726 203 K HN 1.004 nan 8.250 nan 0.000 0.467 204 A N 0.480 123.320 122.820 0.035 0.000 1.823 204 A HA -0.100 4.218 4.320 -0.004 0.000 0.214 204 A C 2.190 179.825 177.584 0.085 0.000 1.225 204 A CA 1.598 53.665 52.037 0.050 0.000 0.604 204 A CB -0.518 18.506 19.000 0.041 0.000 0.878 204 A HN 0.646 nan 8.150 nan 0.000 0.450 205 E N -0.590 119.677 120.200 0.111 0.000 2.267 205 E HA -0.173 4.175 4.350 -0.004 0.000 0.197 205 E C 1.775 178.556 176.600 0.301 0.000 0.998 205 E CA 0.961 57.465 56.400 0.173 0.000 0.830 205 E CB -0.223 29.604 29.700 0.211 0.000 0.751 205 E HN 0.667 nan 8.360 nan 0.000 0.491 206 I N 0.373 121.122 120.570 0.298 0.000 2.286 206 I HA -0.216 3.951 4.170 -0.004 0.000 0.245 206 I C 2.287 178.545 176.117 0.235 0.000 1.104 206 I CA 1.092 62.606 61.300 0.357 0.000 1.397 206 I CB -0.072 38.005 38.000 0.129 0.000 1.072 206 I HN 0.086 nan 8.210 nan 0.000 0.417 207 S N 0.594 116.379 115.700 0.141 0.000 2.603 207 S HA -0.026 4.442 4.470 -0.004 0.000 0.229 207 S C 1.717 176.366 174.600 0.081 0.000 0.972 207 S CA 0.729 58.989 58.200 0.101 0.000 0.935 207 S CB -0.567 62.675 63.200 0.070 0.000 0.769 207 S HN 0.421 nan 8.310 nan 0.000 0.536 208 K N 0.739 121.190 120.400 0.085 0.000 2.437 208 K HA 0.541 4.859 4.320 -0.004 0.000 0.198 208 K C 0.263 176.880 176.600 0.030 0.000 1.024 208 K CA 0.230 56.543 56.287 0.043 0.000 1.148 208 K CB -0.398 32.116 32.500 0.023 0.000 0.860 208 K HN 0.412 nan 8.250 nan 0.000 0.515 209 V N 2.076 122.030 119.914 0.066 0.000 2.328 209 V HA 0.190 4.307 4.120 -0.004 0.000 0.278 209 V C 0.122 176.240 176.094 0.040 0.000 1.021 209 V CA -1.058 61.272 62.300 0.050 0.000 0.838 209 V CB 1.093 32.983 31.823 0.111 0.000 0.999 209 V HN 0.628 nan 8.190 nan 0.000 0.447 210 E N 3.563 123.772 120.200 0.015 0.000 2.614 210 E HA 0.245 4.593 4.350 -0.004 0.000 0.245 210 E C 1.256 177.867 176.600 0.019 0.000 1.039 210 E CA 1.215 57.623 56.400 0.013 0.000 0.948 210 E CB -0.155 29.545 29.700 -0.000 0.000 0.937 210 E HN 1.009 nan 8.360 nan 0.000 0.498 211 G N 4.196 113.013 108.800 0.028 0.000 2.436 211 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.204 211 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.204 211 G C 0.255 175.185 174.900 0.050 0.000 1.026 211 G CA -0.120 45.000 45.100 0.032 0.000 0.658 211 G HN 0.544 nan 8.290 nan 0.000 0.499 212 I N 3.355 123.964 120.570 0.066 0.000 2.363 212 I HA 0.495 4.663 4.170 -0.004 0.000 0.292 212 I C 1.570 177.731 176.117 0.073 0.000 1.075 212 I CA -0.095 61.258 61.300 0.088 0.000 1.333 212 I CB 0.608 38.688 38.000 0.133 0.000 1.415 212 I HN 0.258 nan 8.210 nan 0.000 0.502 213 G N 3.849 112.687 108.800 0.063 0.000 2.529 213 G HA2 0.237 4.195 3.960 -0.004 0.000 0.277 213 G HA3 0.237 4.195 3.960 -0.004 0.000 0.277 213 G C 0.988 175.920 174.900 0.054 0.000 1.383 213 G CA 0.467 45.597 45.100 0.051 0.000 1.050 213 G HN 0.717 nan 8.290 nan 0.000 0.526 214 E N -1.112 119.113 120.200 0.043 0.000 2.046 214 E HA -0.041 4.306 4.350 -0.004 0.000 0.190 214 E C 2.670 179.294 176.600 0.040 0.000 0.982 214 E CA 2.397 58.821 56.400 0.040 0.000 0.800 214 E CB -1.121 28.597 29.700 0.031 0.000 0.756 214 E HN 0.817 nan 8.360 nan 0.000 0.449 215 K N 1.106 121.530 120.400 0.038 0.000 2.026 215 K HA -0.116 4.201 4.320 -0.004 0.000 0.208 215 K C 2.316 178.945 176.600 0.049 0.000 1.048 215 K CA 1.522 57.831 56.287 0.038 0.000 0.929 215 K CB -0.585 31.935 32.500 0.034 0.000 0.713 215 K HN 0.303 nan 8.250 nan 0.000 0.439 216 R N -0.088 120.448 120.500 0.060 0.000 2.091 216 R HA -0.036 4.301 4.340 -0.004 0.000 0.238 216 R C 2.705 179.057 176.300 0.088 0.000 1.136 216 R CA 1.408 57.556 56.100 0.080 0.000 0.959 216 R CB -1.072 29.283 30.300 0.092 0.000 0.856 216 R HN 0.565 nan 8.270 nan 0.000 0.437 217 A N 1.285 124.150 122.820 0.076 0.000 1.881 217 A HA -0.338 3.979 4.320 -0.004 0.000 0.219 217 A C 2.496 180.105 177.584 0.042 0.000 1.215 217 A CA 3.225 55.298 52.037 0.059 0.000 0.648 217 A CB -1.059 17.972 19.000 0.051 0.000 0.832 217 A HN 0.520 nan 8.150 nan 0.000 0.455 218 E N -1.402 118.821 120.200 0.038 0.000 2.012 218 E HA -0.180 4.168 4.350 -0.004 0.000 0.197 218 E C 2.190 178.813 176.600 0.039 0.000 1.007 218 E CA 3.147 59.564 56.400 0.029 0.000 0.816 218 E CB -1.676 28.039 29.700 0.026 0.000 0.762 218 E HN 1.051 nan 8.360 nan 0.000 0.451 219 E N 0.485 120.716 120.200 0.052 0.000 2.086 219 E HA -0.213 4.135 4.350 -0.004 0.000 0.205 219 E C 2.175 178.830 176.600 0.092 0.000 1.027 219 E CA 1.830 58.268 56.400 0.064 0.000 0.830 219 E CB -0.805 28.937 29.700 0.071 0.000 0.751 219 E HN 0.690 nan 8.360 nan 0.000 0.456 220 I N 0.565 121.209 120.570 0.124 0.000 2.163 220 I HA -0.137 4.030 4.170 -0.004 0.000 0.240 220 I C 3.282 179.457 176.117 0.098 0.000 1.081 220 I CA 2.004 63.416 61.300 0.187 0.000 1.353 220 I CB -0.468 37.642 38.000 0.184 0.000 1.054 220 I HN 0.458 nan 8.210 nan 0.000 0.407 221 K N 1.369 121.779 120.400 0.017 0.000 2.113 221 K HA -0.243 4.074 4.320 -0.004 0.000 0.208 221 K C 2.354 178.954 176.600 0.000 0.000 1.047 221 K CA 2.234 58.507 56.287 -0.024 0.000 0.928 221 K CB -1.531 30.946 32.500 -0.039 0.000 0.716 221 K HN 0.486 nan 8.250 nan 0.000 0.446 222 K N 0.960 121.371 120.400 0.018 0.000 1.985 222 K HA 0.044 4.361 4.320 -0.004 0.000 0.210 222 K C 2.334 178.941 176.600 0.012 0.000 1.047 222 K CA 1.575 57.870 56.287 0.014 0.000 0.932 222 K CB -0.805 31.705 32.500 0.018 0.000 0.716 222 K HN 0.508 nan 8.250 nan 0.000 0.439 223 I N 0.857 121.444 120.570 0.029 0.000 2.163 223 I HA -0.289 3.878 4.170 -0.004 0.000 0.243 223 I C 2.615 178.726 176.117 -0.011 0.000 1.085 223 I CA 1.462 62.765 61.300 0.004 0.000 1.347 223 I CB -0.370 37.627 38.000 -0.005 0.000 1.044 223 I HN 0.239 nan 8.210 nan 0.000 0.408 224 L N -0.519 120.719 121.223 0.026 0.000 2.089 224 L HA -0.263 4.074 4.340 -0.004 0.000 0.213 224 L C 2.280 179.123 176.870 -0.045 0.000 1.079 224 L CA 1.736 56.561 54.840 -0.024 0.000 0.758 224 L CB -0.398 41.643 42.059 -0.029 0.000 0.891 224 L HN 0.334 nan 8.230 nan 0.000 0.433 225 M N -2.386 117.198 119.600 -0.027 0.000 2.331 225 M HA 0.111 4.588 4.480 -0.004 0.000 0.266 225 M C 0.199 176.491 176.300 -0.013 0.000 1.055 225 M CA 0.014 55.299 55.300 -0.024 0.000 1.048 225 M CB 0.752 33.339 32.600 -0.022 0.000 1.460 225 M HN -0.044 nan 8.290 nan 0.000 0.519 226 T N 3.282 117.832 114.554 -0.007 0.000 2.832 226 T HA 0.287 4.635 4.350 -0.004 0.000 0.296 226 T C -1.903 172.809 174.700 0.019 0.000 0.968 226 T CA -0.998 61.105 62.100 0.004 0.000 1.107 226 T CB 0.266 69.137 68.868 0.005 0.000 0.916 226 T HN 0.154 nan 8.240 nan 0.000 0.517 227 P HA 0.131 nan 4.420 nan 0.000 0.271 227 P C -1.092 176.274 177.300 0.110 0.000 1.238 227 P CA -0.425 62.709 63.100 0.058 0.000 0.794 227 P CB 0.565 32.287 31.700 0.037 0.000 0.959 228 Y N -1.033 119.250 120.300 -0.029 0.000 2.570 228 Y HA 0.537 5.085 4.550 -0.004 0.000 0.345 228 Y C 0.316 176.202 175.900 -0.023 0.000 1.014 228 Y CA -0.665 57.418 58.100 -0.029 0.000 1.063 228 Y CB 1.131 39.571 38.460 -0.033 0.000 1.272 228 Y HN 0.543 nan 8.280 nan 0.000 0.477 229 K N 0.000 120.126 120.400 -0.457 0.000 2.780 229 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 229 K CA 0.000 56.125 56.287 -0.269 0.000 0.838 229 K CB 0.000 32.337 32.500 -0.271 0.000 1.064 229 K HN 0.000 nan 8.250 nan 0.000 0.543