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 2uyl_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLEQPGAE LVKPGASVKL ScKASGYTFT SNWINWVKQR PGQGLEWIGH DATA SEQUENCE ISPGSSSTNY NEKFKSKATL TVDTSSSTAY MQLSSLTSDD SAVYYcGREE DATA SEQUENCE TVRASFGNWG QGTLVTVSAA KTTPPSVYPL APXXXXXXXS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSQTVT DATA SEQUENCE cNVAHPASST KVDKKIVPRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.048 176.000 0.080 0.000 1.003 1 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 1 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 2 V N 2.463 122.431 119.914 0.090 0.000 2.540 2 V HA 0.253 4.370 4.120 -0.005 0.000 0.297 2 V C -0.004 176.158 176.094 0.114 0.000 1.024 2 V CA 0.414 62.795 62.300 0.135 0.000 1.105 2 V CB 0.791 32.636 31.823 0.037 0.000 0.938 2 V HN 0.751 nan 8.190 nan 0.000 0.482 3 Q N 4.268 124.154 119.800 0.143 0.000 2.323 3 Q HA 0.642 4.979 4.340 -0.005 0.000 0.271 3 Q C -1.381 174.682 176.000 0.105 0.000 1.048 3 Q CA -0.386 55.475 55.803 0.096 0.000 0.792 3 Q CB 2.008 30.782 28.738 0.060 0.000 1.280 3 Q HN 0.732 nan 8.270 nan 0.000 0.441 4 L N 3.122 124.395 121.223 0.085 0.000 2.316 4 L HA 0.493 4.830 4.340 -0.005 0.000 0.280 4 L C -0.519 176.376 176.870 0.042 0.000 1.006 4 L CA -0.517 54.358 54.840 0.059 0.000 0.836 4 L CB 1.627 43.716 42.059 0.050 0.000 1.221 4 L HN 0.611 nan 8.230 nan 0.000 0.418 5 E N 4.660 124.868 120.200 0.013 0.000 2.134 5 E HA 0.368 4.715 4.350 -0.005 0.000 0.278 5 E C -1.160 175.453 176.600 0.022 0.000 0.959 5 E CA -0.530 55.880 56.400 0.017 0.000 0.783 5 E CB 1.230 30.930 29.700 0.001 0.000 1.095 5 E HN 0.552 nan 8.360 nan 0.000 0.399 6 Q N 4.231 124.059 119.800 0.046 0.000 2.365 6 Q HA 0.417 4.754 4.340 -0.005 0.000 0.269 6 Q C -2.368 173.663 176.000 0.052 0.000 1.061 6 Q CA -2.301 53.543 55.803 0.068 0.000 0.816 6 Q CB 2.077 30.874 28.738 0.098 0.000 1.325 6 Q HN 0.518 nan 8.270 nan 0.000 0.446 7 P HA 0.025 nan 4.420 nan 0.000 0.272 7 P C 0.573 177.880 177.300 0.012 0.000 1.223 7 P CA -0.065 63.050 63.100 0.025 0.000 0.784 7 P CB 0.610 32.325 31.700 0.026 0.000 0.923 8 G N 0.964 109.753 108.800 -0.017 0.000 2.422 8 G HA2 0.132 4.089 3.960 -0.005 0.000 0.218 8 G HA3 0.132 4.089 3.960 -0.005 0.000 0.218 8 G C 0.317 175.187 174.900 -0.049 0.000 1.146 8 G CA 0.978 46.056 45.100 -0.037 0.000 0.769 8 G HN 0.830 nan 8.290 nan 0.000 0.547 9 A N -0.989 121.799 122.820 -0.053 0.000 2.574 9 A HA 0.698 5.015 4.320 -0.005 0.000 0.297 9 A C -1.514 176.044 177.584 -0.044 0.000 1.062 9 A CA -0.665 51.332 52.037 -0.068 0.000 0.686 9 A CB 1.606 20.527 19.000 -0.131 0.000 1.285 9 A HN 0.025 nan 8.150 nan 0.000 0.403 10 E N 0.793 120.975 120.200 -0.029 0.000 2.290 10 E HA 0.399 4.746 4.350 -0.005 0.000 0.274 10 E C -1.848 174.745 176.600 -0.010 0.000 0.889 10 E CA -0.635 55.755 56.400 -0.016 0.000 0.760 10 E CB 2.374 32.072 29.700 -0.002 0.000 1.206 10 E HN 0.509 nan 8.360 nan 0.000 0.419 11 L N 2.929 124.151 121.223 -0.002 0.000 2.275 11 L HA 0.468 4.805 4.340 -0.005 0.000 0.288 11 L C -0.798 176.099 176.870 0.044 0.000 1.046 11 L CA -0.700 54.158 54.840 0.030 0.000 0.805 11 L CB 1.413 43.508 42.059 0.060 0.000 1.193 11 L HN 0.363 nan 8.230 nan 0.000 0.426 12 V N 5.167 125.117 119.914 0.060 0.000 2.709 12 V HA 0.513 4.630 4.120 -0.005 0.000 0.308 12 V C -0.518 175.615 176.094 0.066 0.000 1.062 12 V CA -0.867 61.463 62.300 0.050 0.000 0.901 12 V CB 1.851 33.688 31.823 0.023 0.000 1.003 12 V HN 0.771 nan 8.190 nan 0.000 0.425 13 K N 6.083 126.515 120.400 0.053 0.000 2.436 13 K HA 0.292 4.609 4.320 -0.005 0.000 0.275 13 K C -2.467 174.159 176.600 0.044 0.000 0.999 13 K CA -1.270 55.048 56.287 0.051 0.000 0.980 13 K CB 0.316 32.839 32.500 0.038 0.000 0.919 13 K HN 0.539 nan 8.250 nan 0.000 0.484 14 P HA -0.146 nan 4.420 nan 0.000 0.263 14 P C 0.811 178.126 177.300 0.025 0.000 1.175 14 P CA 1.057 64.180 63.100 0.038 0.000 0.761 14 P CB 0.362 32.084 31.700 0.036 0.000 0.794 15 G N 1.107 109.919 108.800 0.021 0.000 2.267 15 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.257 15 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.257 15 G C 0.553 175.456 174.900 0.005 0.000 0.998 15 G CA 0.275 45.382 45.100 0.012 0.000 0.620 15 G HN 0.870 nan 8.290 nan 0.000 0.529 16 A N -0.336 122.488 122.820 0.007 0.000 2.250 16 A HA 0.854 5.171 4.320 -0.005 0.000 0.283 16 A C 0.656 178.232 177.584 -0.012 0.000 1.206 16 A CA 0.947 52.983 52.037 -0.002 0.000 0.840 16 A CB 0.774 19.775 19.000 0.002 0.000 1.220 16 A HN 1.044 nan 8.150 nan 0.000 0.505 17 S N -1.938 113.747 115.700 -0.024 0.000 2.600 17 S HA 0.677 5.144 4.470 -0.005 0.000 0.300 17 S C -0.645 173.924 174.600 -0.051 0.000 1.087 17 S CA -0.342 57.833 58.200 -0.042 0.000 0.965 17 S CB 1.606 64.776 63.200 -0.050 0.000 1.089 17 S HN 1.133 nan 8.310 nan 0.000 0.496 18 V N 0.566 120.434 119.914 -0.076 0.000 3.001 18 V HA 0.717 4.834 4.120 -0.005 0.000 0.314 18 V C -0.815 175.212 176.094 -0.110 0.000 1.099 18 V CA -1.121 61.130 62.300 -0.083 0.000 0.989 18 V CB 1.726 33.495 31.823 -0.090 0.000 1.040 18 V HN 0.789 nan 8.190 nan 0.000 0.434 19 K N 2.394 122.738 120.400 -0.093 0.000 2.425 19 K HA 0.685 5.002 4.320 -0.005 0.000 0.259 19 K C -1.296 175.294 176.600 -0.017 0.000 0.978 19 K CA -0.513 55.718 56.287 -0.094 0.000 0.883 19 K CB 1.064 33.480 32.500 -0.141 0.000 1.110 19 K HN 0.780 nan 8.250 nan 0.000 0.436 20 L N 3.247 124.451 121.223 -0.033 0.000 2.334 20 L HA 0.407 4.744 4.340 -0.005 0.000 0.277 20 L C 0.065 177.095 176.870 0.265 0.000 1.075 20 L CA -0.664 54.218 54.840 0.071 0.000 0.804 20 L CB 1.626 43.687 42.059 0.004 0.000 1.174 20 L HN 0.692 nan 8.230 nan 0.000 0.438 21 S N 0.749 116.622 115.700 0.288 0.000 2.537 21 S HA 0.546 5.013 4.470 -0.005 0.000 0.301 21 S C -0.628 174.086 174.600 0.189 0.000 1.092 21 S CA -0.837 57.513 58.200 0.249 0.000 1.048 21 S CB 1.845 65.174 63.200 0.214 0.000 1.053 21 S HN 0.701 nan 8.310 nan 0.000 0.501 22 c N 3.459 122.094 118.600 0.059 0.000 2.801 22 c HA 0.532 5.099 4.570 -0.005 0.000 0.296 22 c C -0.298 173.717 174.090 -0.125 0.000 1.054 22 c CA -0.617 55.706 56.329 -0.009 0.000 1.442 22 c CB -0.853 41.606 42.510 -0.085 0.000 1.860 22 c HN 1.052 nan 8.230 nan 0.000 0.459 23 K N 3.840 124.163 120.400 -0.128 0.000 2.276 23 K HA 0.661 4.978 4.320 -0.005 0.000 0.285 23 K C 0.082 176.582 176.600 -0.168 0.000 1.062 23 K CA 0.035 56.198 56.287 -0.207 0.000 0.918 23 K CB 0.938 33.348 32.500 -0.150 0.000 1.055 23 K HN 0.806 nan 8.250 nan 0.000 0.477 24 A N 2.894 125.554 122.820 -0.266 0.000 2.312 24 A HA 0.608 4.925 4.320 -0.005 0.000 0.328 24 A C -0.829 176.634 177.584 -0.201 0.000 1.158 24 A CA -0.527 51.432 52.037 -0.130 0.000 0.821 24 A CB 0.999 20.001 19.000 0.003 0.000 1.170 24 A HN 0.808 nan 8.150 nan 0.000 0.490 25 S N -0.204 115.450 115.700 -0.077 0.000 2.570 25 S HA 0.744 5.211 4.470 -0.005 0.000 0.270 25 S C 0.260 174.887 174.600 0.045 0.000 1.149 25 S CA 0.107 58.246 58.200 -0.101 0.000 0.837 25 S CB 1.166 64.327 63.200 -0.064 0.000 1.124 25 S HN 2.605 nan 8.310 nan 0.000 0.465 26 G N 0.012 108.830 108.800 0.031 0.000 2.179 26 G HA2 -0.025 3.932 3.960 -0.005 0.000 0.220 26 G HA3 -0.025 3.932 3.960 -0.005 0.000 0.220 26 G C -0.302 174.768 174.900 0.284 0.000 0.990 26 G CA 0.664 45.855 45.100 0.151 0.000 0.646 26 G HN 2.160 nan 8.290 nan 0.000 0.517 27 Y N -2.655 117.657 120.300 0.020 0.000 2.779 27 Y HA 0.634 5.180 4.550 -0.006 0.000 0.340 27 Y C -0.074 175.849 175.900 0.039 0.000 1.252 27 Y CA -0.869 57.245 58.100 0.023 0.000 1.072 27 Y CB 0.123 38.595 38.460 0.020 0.000 1.343 27 Y HN 0.201 nan 8.280 nan 0.000 0.450 28 T N 3.183 117.745 114.554 0.013 0.000 2.769 28 T HA 0.063 4.410 4.350 -0.005 0.000 0.293 28 T C 0.516 175.149 174.700 -0.112 0.000 0.931 28 T CA -0.121 61.938 62.100 -0.068 0.000 1.139 28 T CB 0.223 69.100 68.868 0.015 0.000 0.881 28 T HN 0.608 nan 8.240 nan 0.000 0.532 29 F N 3.998 123.712 119.950 -0.393 0.000 2.087 29 F HA -0.213 4.310 4.527 -0.006 0.000 0.299 29 F C 2.583 178.314 175.800 -0.115 0.000 1.100 29 F CA 2.227 60.024 58.000 -0.338 0.000 1.226 29 F CB -0.978 37.858 39.000 -0.273 0.000 0.983 29 F HN 0.658 nan 8.300 nan 0.000 0.479 30 T N -3.111 111.341 114.554 -0.170 0.000 3.098 30 T HA -0.058 4.289 4.350 -0.005 0.000 0.266 30 T C 1.884 176.459 174.700 -0.207 0.000 1.145 30 T CA 1.071 63.012 62.100 -0.265 0.000 1.092 30 T CB -0.634 68.142 68.868 -0.153 0.000 0.908 30 T HN 0.221 nan 8.240 nan 0.000 0.526 31 S N 1.714 117.366 115.700 -0.079 0.000 2.527 31 S HA 0.146 4.613 4.470 -0.005 0.000 0.222 31 S C 0.505 175.088 174.600 -0.028 0.000 0.985 31 S CA -0.209 57.979 58.200 -0.020 0.000 0.921 31 S CB -0.138 63.108 63.200 0.078 0.000 0.772 31 S HN 0.638 nan 8.310 nan 0.000 0.529 32 N N -0.154 118.511 118.700 -0.058 0.000 2.287 32 N HA 0.189 4.926 4.740 -0.005 0.000 0.289 32 N C -1.525 173.906 175.510 -0.131 0.000 1.066 32 N CA -0.530 52.497 53.050 -0.038 0.000 0.841 32 N CB 1.033 39.498 38.487 -0.035 0.000 1.599 32 N HN 0.139 nan 8.380 nan 0.000 0.476 33 W N 1.528 122.725 121.300 -0.172 0.000 2.209 33 W HA 0.148 4.804 4.660 -0.007 0.000 0.344 33 W C 0.601 177.004 176.519 -0.193 0.000 1.285 33 W CA 0.101 57.321 57.345 -0.207 0.000 1.267 33 W CB 0.330 29.678 29.460 -0.188 0.000 1.167 33 W HN 0.226 nan 8.180 nan 0.000 0.574 34 I N 3.686 124.283 120.570 0.045 0.000 2.378 34 I HA 0.218 4.385 4.170 -0.005 0.000 0.291 34 I C -0.131 175.988 176.117 0.003 0.000 0.992 34 I CA -0.935 60.336 61.300 -0.047 0.000 1.154 34 I CB 0.929 38.901 38.000 -0.047 0.000 1.315 34 I HN 0.416 nan 8.210 nan 0.000 0.448 35 N N 4.778 123.363 118.700 -0.192 0.000 2.430 35 N HA 0.467 5.204 4.740 -0.005 0.000 0.298 35 N C -1.444 173.943 175.510 -0.205 0.000 1.130 35 N CA -0.355 52.628 53.050 -0.112 0.000 0.894 35 N CB 2.408 40.665 38.487 -0.383 0.000 1.209 35 N HN 0.408 nan 8.380 nan 0.000 0.503 36 W N 0.369 121.655 121.300 -0.024 0.000 2.844 36 W HA 0.600 5.256 4.660 -0.008 0.000 0.340 36 W C -0.515 176.032 176.519 0.047 0.000 1.093 36 W CA -0.542 56.825 57.345 0.037 0.000 1.212 36 W CB 1.356 30.784 29.460 -0.054 0.000 1.422 36 W HN -0.032 nan 8.180 nan 0.000 0.515 37 V N 2.059 122.231 119.914 0.431 0.000 2.925 37 V HA 0.466 4.583 4.120 -0.005 0.000 0.311 37 V C -0.786 175.464 176.094 0.260 0.000 1.104 37 V CA -1.570 60.929 62.300 0.332 0.000 0.954 37 V CB 2.171 34.243 31.823 0.416 0.000 1.022 37 V HN 0.415 nan 8.190 nan 0.000 0.427 38 K N 2.625 123.081 120.400 0.095 0.000 2.244 38 K HA 0.628 4.945 4.320 -0.005 0.000 0.260 38 K C -0.930 175.657 176.600 -0.022 0.000 0.951 38 K CA -0.541 55.672 56.287 -0.124 0.000 0.826 38 K CB 1.545 34.000 32.500 -0.075 0.000 1.108 38 K HN 0.757 nan 8.250 nan 0.000 0.433 39 Q N 4.961 124.688 119.800 -0.121 0.000 2.414 39 Q HA 0.222 4.559 4.340 -0.005 0.000 0.256 39 Q C -1.035 174.925 176.000 -0.067 0.000 0.974 39 Q CA -0.754 55.042 55.803 -0.012 0.000 0.723 39 Q CB 0.997 29.800 28.738 0.109 0.000 1.281 39 Q HN 0.542 nan 8.270 nan 0.000 0.470 40 R N 3.584 124.068 120.500 -0.027 0.000 2.679 40 R HA 0.190 4.527 4.340 -0.005 0.000 0.268 40 R C -2.163 174.137 176.300 -0.000 0.000 1.044 40 R CA -1.276 54.815 56.100 -0.015 0.000 1.105 40 R CB 0.110 30.424 30.300 0.022 0.000 0.989 40 R HN 0.506 nan 8.270 nan 0.000 0.447 41 P HA -0.061 nan 4.420 nan 0.000 0.264 41 P C 0.303 177.614 177.300 0.019 0.000 1.193 41 P CA 0.467 63.571 63.100 0.007 0.000 0.763 41 P CB 0.468 32.177 31.700 0.015 0.000 0.810 42 G N 2.539 111.349 108.800 0.017 0.000 2.246 42 G HA2 -0.278 3.680 3.960 -0.005 0.000 0.273 42 G HA3 -0.278 3.680 3.960 -0.005 0.000 0.273 42 G C 0.333 175.243 174.900 0.017 0.000 1.055 42 G CA 0.582 45.692 45.100 0.017 0.000 0.851 42 G HN 0.651 nan 8.290 nan 0.000 0.500 43 Q N -1.295 118.516 119.800 0.018 0.000 1.988 43 Q HA 0.485 4.822 4.340 -0.005 0.000 0.199 43 Q C 0.752 176.770 176.000 0.030 0.000 0.767 43 Q CA 1.023 56.841 55.803 0.025 0.000 0.966 43 Q CB 0.743 29.499 28.738 0.030 0.000 1.219 43 Q HN 2.126 nan 8.270 nan 0.000 0.432 44 G N 0.814 109.627 108.800 0.023 0.000 2.785 44 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.686 44 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.686 44 G C -1.100 173.836 174.900 0.060 0.000 1.155 44 G CA -0.581 44.538 45.100 0.031 0.000 0.760 44 G HN 0.143 nan 8.290 nan 0.000 0.624 45 L N 1.191 122.457 121.223 0.070 0.000 2.325 45 L HA 0.698 5.035 4.340 -0.005 0.000 0.279 45 L C 0.652 177.624 176.870 0.170 0.000 1.054 45 L CA -0.733 54.177 54.840 0.117 0.000 0.804 45 L CB 1.477 43.594 42.059 0.098 0.000 1.200 45 L HN 0.705 nan 8.230 nan 0.000 0.436 46 E N 1.124 121.456 120.200 0.220 0.000 2.288 46 E HA 0.267 4.614 4.350 -0.005 0.000 0.268 46 E C -1.751 175.057 176.600 0.347 0.000 0.885 46 E CA -0.802 55.781 56.400 0.306 0.000 0.767 46 E CB 2.388 32.313 29.700 0.375 0.000 1.220 46 E HN 0.434 nan 8.360 nan 0.000 0.427 47 W N 3.746 125.175 121.300 0.215 0.000 2.335 47 W HA 0.390 5.044 4.660 -0.009 0.000 0.307 47 W C -0.271 176.355 176.519 0.179 0.000 1.117 47 W CA -0.384 57.080 57.345 0.199 0.000 1.228 47 W CB 0.527 30.094 29.460 0.179 0.000 1.240 47 W HN 0.626 nan 8.180 nan 0.000 0.468 48 I N 4.555 124.828 120.570 -0.496 0.000 2.628 48 I HA 0.359 4.526 4.170 -0.005 0.000 0.255 48 I C 1.382 176.999 176.117 -0.833 0.000 1.119 48 I CA 0.962 61.894 61.300 -0.614 0.000 1.448 48 I CB -0.266 37.369 38.000 -0.609 0.000 1.133 48 I HN 0.582 nan 8.210 nan 0.000 0.438 49 G N -0.302 107.610 108.800 -1.480 0.000 2.341 49 G HA2 0.316 4.273 3.960 -0.005 0.000 0.293 49 G HA3 0.316 4.273 3.960 -0.005 0.000 0.293 49 G C -1.870 172.734 174.900 -0.493 0.000 1.298 49 G CA -0.590 43.708 45.100 -1.336 0.000 0.868 49 G HN 0.287 nan 8.290 nan 0.000 0.540 50 H N -0.941 118.000 119.070 -0.215 0.000 3.012 50 H HA 0.841 5.394 4.556 -0.006 0.000 0.367 50 H C -1.809 173.643 175.328 0.207 0.000 1.211 50 H CA -1.294 54.825 56.048 0.120 0.000 1.139 50 H CB 1.505 31.429 29.762 0.269 0.000 1.838 50 H HN 1.089 nan 8.280 nan 0.000 0.550 51 I N 1.304 121.984 120.570 0.184 0.000 2.686 51 I HA 0.377 4.544 4.170 -0.005 0.000 0.295 51 I C -0.864 175.044 176.117 -0.349 0.000 1.114 51 I CA -0.590 60.701 61.300 -0.015 0.000 1.038 51 I CB 2.075 40.070 38.000 -0.007 0.000 1.238 51 I HN 0.685 nan 8.210 nan 0.000 0.420 52 S N 7.669 122.833 115.700 -0.894 0.000 2.411 52 S HA 0.456 4.923 4.470 -0.005 0.000 0.294 52 S C -1.953 172.209 174.600 -0.730 0.000 1.115 52 S CA -1.385 55.988 58.200 -1.378 0.000 1.071 52 S CB 0.995 63.142 63.200 -1.755 0.000 0.967 52 S HN 0.510 nan 8.310 nan 0.000 0.488 53 P HA 0.058 nan 4.420 nan 0.000 0.223 53 P C 1.521 178.573 177.300 -0.413 0.000 1.151 53 P CA 0.723 63.488 63.100 -0.559 0.000 0.787 53 P CB -0.075 30.991 31.700 -1.057 0.000 0.788 54 G N 0.275 108.810 108.800 -0.441 0.000 2.414 54 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.215 54 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.215 54 G C 1.548 176.308 174.900 -0.233 0.000 1.188 54 G CA 1.327 46.250 45.100 -0.295 0.000 0.783 54 G HN 0.433 nan 8.290 nan 0.000 0.537 55 S N -2.115 113.415 115.700 -0.285 0.000 2.523 55 S HA 0.329 4.797 4.470 -0.005 0.000 0.217 55 S C 1.300 175.806 174.600 -0.158 0.000 0.996 55 S CA 1.058 59.145 58.200 -0.188 0.000 0.921 55 S CB 0.375 63.474 63.200 -0.168 0.000 0.829 55 S HN 0.530 nan 8.310 nan 0.000 0.495 56 S N 0.853 116.429 115.700 -0.207 0.000 2.981 56 S HA -0.206 4.261 4.470 -0.005 0.000 0.274 56 S C 0.474 175.017 174.600 -0.094 0.000 1.297 56 S CA 0.820 58.941 58.200 -0.132 0.000 1.266 56 S CB -2.288 60.878 63.200 -0.057 0.000 1.542 56 S HN 1.365 nan 8.310 nan 0.000 0.674 57 S N 1.126 116.756 115.700 -0.116 0.000 2.592 57 S HA 0.629 5.096 4.470 -0.005 0.000 0.271 57 S C 0.037 174.669 174.600 0.052 0.000 1.326 57 S CA 0.602 58.803 58.200 0.001 0.000 1.024 57 S CB 1.602 64.835 63.200 0.056 0.000 0.921 57 S HN 1.034 nan 8.310 nan 0.000 0.527 58 T N 0.125 114.763 114.554 0.139 0.000 2.883 58 T HA 0.586 4.933 4.350 -0.005 0.000 0.301 58 T C -1.280 173.530 174.700 0.183 0.000 1.158 58 T CA -0.988 61.175 62.100 0.107 0.000 1.007 58 T CB 1.636 70.489 68.868 -0.026 0.000 1.186 58 T HN 0.637 nan 8.240 nan 0.000 0.499 59 N N 0.545 119.349 118.700 0.174 0.000 2.336 59 N HA 0.427 5.164 4.740 -0.005 0.000 0.290 59 N C -1.972 173.540 175.510 0.003 0.000 1.058 59 N CA -0.401 52.790 53.050 0.235 0.000 0.865 59 N CB 1.996 40.722 38.487 0.399 0.000 1.581 59 N HN 0.678 nan 8.380 nan 0.000 0.480 60 Y N 0.594 120.990 120.300 0.160 0.000 2.409 60 Y HA 0.306 4.852 4.550 -0.006 0.000 0.339 60 Y C 0.946 176.945 175.900 0.164 0.000 1.033 60 Y CA -0.912 57.214 58.100 0.044 0.000 1.094 60 Y CB 1.063 39.565 38.460 0.069 0.000 1.210 60 Y HN 0.437 nan 8.280 nan 0.000 0.456 61 N N 2.071 120.941 118.700 0.282 0.000 2.447 61 N HA -0.086 4.652 4.740 -0.005 0.000 0.263 61 N C 0.934 176.653 175.510 0.347 0.000 1.226 61 N CA 0.383 53.703 53.050 0.450 0.000 0.906 61 N CB 1.005 39.819 38.487 0.544 0.000 1.060 61 N HN 0.807 nan 8.380 nan 0.000 0.468 62 E N 3.441 123.790 120.200 0.249 0.000 2.130 62 E HA -0.254 4.093 4.350 -0.005 0.000 0.196 62 E C 1.438 178.077 176.600 0.064 0.000 0.998 62 E CA 1.596 58.080 56.400 0.139 0.000 0.806 62 E CB -0.005 29.753 29.700 0.097 0.000 0.738 62 E HN 0.744 nan 8.360 nan 0.000 0.459 63 K N -1.057 119.359 120.400 0.026 0.000 2.173 63 K HA -0.179 4.138 4.320 -0.005 0.000 0.207 63 K C 0.988 177.360 176.600 -0.379 0.000 1.046 63 K CA 1.620 57.782 56.287 -0.208 0.000 0.929 63 K CB -0.200 32.105 32.500 -0.324 0.000 0.720 63 K HN 0.193 nan 8.250 nan 0.000 0.453 64 F N 0.158 120.149 119.950 0.069 0.000 2.678 64 F HA 0.243 4.767 4.527 -0.005 0.000 0.305 64 F C 1.732 177.514 175.800 -0.030 0.000 1.090 64 F CA -0.332 57.694 58.000 0.043 0.000 1.272 64 F CB 0.248 39.294 39.000 0.077 0.000 1.060 64 F HN -0.123 nan 8.300 nan 0.000 0.576 65 K N 0.722 121.157 120.400 0.059 0.000 2.127 65 K HA -0.246 4.071 4.320 -0.005 0.000 0.212 65 K C 1.786 178.288 176.600 -0.165 0.000 1.050 65 K CA 2.030 58.235 56.287 -0.136 0.000 0.929 65 K CB -0.269 32.173 32.500 -0.097 0.000 0.715 65 K HN 0.363 nan 8.250 nan 0.000 0.457 66 S N -0.985 114.672 115.700 -0.072 0.000 2.575 66 S HA 0.141 4.608 4.470 -0.005 0.000 0.237 66 S C 1.064 175.646 174.600 -0.031 0.000 0.975 66 S CA -0.233 57.925 58.200 -0.069 0.000 0.960 66 S CB 0.840 64.008 63.200 -0.054 0.000 0.822 66 S HN 0.129 nan 8.310 nan 0.000 0.472 67 K N 1.767 122.178 120.400 0.019 0.000 2.387 67 K HA 0.548 4.865 4.320 -0.005 0.000 0.197 67 K C 0.306 176.922 176.600 0.027 0.000 1.127 67 K CA 0.722 57.043 56.287 0.058 0.000 0.950 67 K CB 0.591 33.198 32.500 0.178 0.000 1.017 67 K HN 0.385 nan 8.250 nan 0.000 0.519 68 A N 0.211 123.050 122.820 0.032 0.000 2.355 68 A HA 0.684 5.001 4.320 -0.005 0.000 0.317 68 A C -1.137 176.452 177.584 0.009 0.000 1.094 68 A CA -0.608 51.424 52.037 -0.009 0.000 0.764 68 A CB 1.393 20.398 19.000 0.007 0.000 1.230 68 A HN 0.152 nan 8.150 nan 0.000 0.448 69 T N 2.844 117.392 114.554 -0.012 0.000 2.840 69 T HA 0.544 4.891 4.350 -0.005 0.000 0.287 69 T C -0.540 174.175 174.700 0.025 0.000 0.991 69 T CA -0.246 61.895 62.100 0.068 0.000 0.964 69 T CB 0.696 69.562 68.868 -0.003 0.000 0.954 69 T HN 0.476 nan 8.240 nan 0.000 0.438 70 L N 3.779 125.065 121.223 0.104 0.000 2.295 70 L HA 0.765 5.102 4.340 -0.005 0.000 0.285 70 L C 0.735 177.648 176.870 0.073 0.000 1.035 70 L CA -0.718 54.116 54.840 -0.009 0.000 0.806 70 L CB 1.348 43.370 42.059 -0.062 0.000 1.214 70 L HN 0.812 nan 8.230 nan 0.000 0.426 71 T N -0.184 114.439 114.554 0.116 0.000 2.812 71 T HA 0.815 5.162 4.350 -0.005 0.000 0.294 71 T C -0.543 174.290 174.700 0.221 0.000 1.159 71 T CA -0.756 61.434 62.100 0.151 0.000 1.008 71 T CB 2.099 71.058 68.868 0.152 0.000 1.289 71 T HN 0.475 nan 8.240 nan 0.000 0.514 72 V N -1.737 118.300 119.914 0.206 0.000 3.114 72 V HA 0.842 4.959 4.120 -0.005 0.000 0.308 72 V C -1.829 174.410 176.094 0.242 0.000 1.168 72 V CA -0.910 61.535 62.300 0.242 0.000 1.015 72 V CB 2.026 33.983 31.823 0.224 0.000 1.050 72 V HN 1.060 nan 8.190 nan 0.000 0.433 73 D N 1.901 122.433 120.400 0.220 0.000 2.462 73 D HA 0.399 5.036 4.640 -0.005 0.000 0.245 73 D C 1.196 177.571 176.300 0.125 0.000 1.122 73 D CA 0.408 54.508 54.000 0.167 0.000 0.864 73 D CB 2.071 42.987 40.800 0.193 0.000 1.098 73 D HN 0.922 nan 8.370 nan 0.000 0.541 74 T N 0.091 114.740 114.554 0.157 0.000 2.867 74 T HA -0.171 4.176 4.350 -0.005 0.000 0.268 74 T C 1.802 176.540 174.700 0.064 0.000 1.057 74 T CA 1.413 63.629 62.100 0.192 0.000 1.136 74 T CB -0.236 68.707 68.868 0.125 0.000 0.874 74 T HN 0.288 nan 8.240 nan 0.000 0.466 75 S N 2.199 117.913 115.700 0.023 0.000 2.428 75 S HA -0.052 4.415 4.470 -0.005 0.000 0.230 75 S C 2.095 176.663 174.600 -0.055 0.000 1.014 75 S CA 0.892 59.086 58.200 -0.010 0.000 0.957 75 S CB -0.683 62.517 63.200 -0.001 0.000 0.784 75 S HN 0.734 nan 8.310 nan 0.000 0.499 76 S N -0.123 115.525 115.700 -0.087 0.000 2.539 76 S HA 0.352 4.819 4.470 -0.005 0.000 0.221 76 S C 0.478 174.887 174.600 -0.318 0.000 0.987 76 S CA 0.145 58.257 58.200 -0.146 0.000 0.929 76 S CB -0.344 62.804 63.200 -0.087 0.000 0.832 76 S HN 0.443 nan 8.310 nan 0.000 0.492 77 S N 0.988 116.407 115.700 -0.468 0.000 3.631 77 S HA -0.123 4.344 4.470 -0.005 0.000 0.366 77 S C -0.103 173.633 174.600 -1.439 0.000 0.993 77 S CA 0.979 58.478 58.200 -1.168 0.000 1.167 77 S CB -2.235 60.503 63.200 -0.770 0.000 0.909 77 S HN 0.787 nan 8.310 nan 0.000 0.478 78 T N 1.288 115.263 114.554 -0.964 0.000 2.848 78 T HA 0.717 5.064 4.350 -0.005 0.000 0.285 78 T C 0.016 174.445 174.700 -0.451 0.000 0.995 78 T CA 0.034 61.725 62.100 -0.681 0.000 0.970 78 T CB 1.909 70.449 68.868 -0.546 0.000 0.976 78 T HN 0.554 nan 8.240 nan 0.000 0.441 79 A N 2.751 125.437 122.820 -0.224 0.000 2.312 79 A HA 0.832 5.149 4.320 -0.005 0.000 0.326 79 A C -1.510 176.050 177.584 -0.040 0.000 1.172 79 A CA -0.549 51.538 52.037 0.083 0.000 0.821 79 A CB 0.531 19.749 19.000 0.363 0.000 1.166 79 A HN 0.771 nan 8.150 nan 0.000 0.493 80 Y N 0.101 120.576 120.300 0.292 0.000 2.499 80 Y HA 0.646 5.193 4.550 -0.005 0.000 0.347 80 Y C -0.004 175.776 175.900 -0.200 0.000 0.987 80 Y CA -0.724 57.434 58.100 0.097 0.000 1.044 80 Y CB 2.386 40.857 38.460 0.018 0.000 1.245 80 Y HN 0.692 nan 8.280 nan 0.000 0.461 81 M N 3.122 122.499 119.600 -0.372 0.000 2.197 81 M HA 0.398 4.875 4.480 -0.005 0.000 0.301 81 M C -1.539 174.528 176.300 -0.390 0.000 0.987 81 M CA -0.801 54.075 55.300 -0.707 0.000 0.921 81 M CB 1.457 33.115 32.600 -1.570 0.000 1.569 81 M HN 0.780 nan 8.290 nan 0.000 0.431 82 Q N 4.874 124.517 119.800 -0.262 0.000 2.314 82 Q HA 0.615 4.952 4.340 -0.005 0.000 0.259 82 Q C -2.115 173.769 176.000 -0.193 0.000 0.951 82 Q CA -0.267 55.423 55.803 -0.188 0.000 0.909 82 Q CB 1.222 29.886 28.738 -0.124 0.000 1.236 82 Q HN 0.822 nan 8.270 nan 0.000 0.444 83 L N 3.264 124.371 121.223 -0.194 0.000 2.313 83 L HA 0.588 4.925 4.340 -0.005 0.000 0.283 83 L C -0.243 176.572 176.870 -0.091 0.000 1.013 83 L CA -0.797 53.949 54.840 -0.157 0.000 0.816 83 L CB 1.831 43.752 42.059 -0.229 0.000 1.236 83 L HN 0.815 nan 8.230 nan 0.000 0.419 84 S N 0.322 115.990 115.700 -0.054 0.000 2.638 84 S HA 0.447 4.914 4.470 -0.005 0.000 0.298 84 S C 0.125 174.715 174.600 -0.017 0.000 1.111 84 S CA -0.498 57.679 58.200 -0.038 0.000 1.027 84 S CB 1.635 64.813 63.200 -0.038 0.000 1.064 84 S HN 0.717 nan 8.310 nan 0.000 0.525 85 S N 1.243 116.935 115.700 -0.014 0.000 3.609 85 S HA -0.153 4.314 4.470 -0.005 0.000 0.244 85 S C 0.218 174.825 174.600 0.011 0.000 0.742 85 S CA 0.016 58.215 58.200 -0.002 0.000 1.380 85 S CB -1.889 61.310 63.200 -0.002 0.000 1.370 85 S HN 0.683 nan 8.310 nan 0.000 0.411 86 L N 2.193 123.425 121.223 0.015 0.000 2.452 86 L HA 0.456 4.793 4.340 -0.005 0.000 0.267 86 L C 1.036 177.932 176.870 0.042 0.000 1.188 86 L CA 0.031 54.891 54.840 0.033 0.000 0.821 86 L CB 0.845 42.924 42.059 0.033 0.000 1.102 86 L HN 0.660 nan 8.230 nan 0.000 0.470 87 T N -0.791 113.797 114.554 0.058 0.000 2.896 87 T HA 0.125 4.472 4.350 -0.005 0.000 0.297 87 T C 0.766 175.510 174.700 0.075 0.000 1.108 87 T CA -0.128 62.006 62.100 0.057 0.000 1.004 87 T CB 1.921 70.820 68.868 0.052 0.000 1.159 87 T HN 0.779 nan 8.240 nan 0.000 0.499 88 S N 0.995 116.737 115.700 0.071 0.000 2.419 88 S HA -0.136 4.331 4.470 -0.005 0.000 0.235 88 S C 1.209 175.860 174.600 0.086 0.000 1.019 88 S CA 1.539 59.788 58.200 0.081 0.000 0.982 88 S CB -0.362 62.884 63.200 0.075 0.000 0.789 88 S HN 0.680 nan 8.310 nan 0.000 0.490 89 D N 1.996 122.444 120.400 0.080 0.000 2.311 89 D HA -0.059 4.578 4.640 -0.005 0.000 0.212 89 D C 1.041 177.417 176.300 0.128 0.000 0.972 89 D CA 0.983 55.036 54.000 0.088 0.000 0.887 89 D CB -0.346 40.496 40.800 0.070 0.000 0.915 89 D HN 0.577 nan 8.370 nan 0.000 0.497 90 D N -0.123 120.363 120.400 0.145 0.000 2.350 90 D HA 0.013 4.650 4.640 -0.005 0.000 0.213 90 D C 0.119 176.565 176.300 0.242 0.000 1.031 90 D CA 0.171 54.304 54.000 0.223 0.000 0.861 90 D CB 0.228 41.142 40.800 0.191 0.000 0.926 90 D HN -0.075 nan 8.370 nan 0.000 0.520 91 S N 0.790 116.584 115.700 0.157 0.000 2.481 91 S HA 0.440 4.907 4.470 -0.005 0.000 0.282 91 S C 0.235 174.882 174.600 0.078 0.000 1.243 91 S CA -0.249 58.029 58.200 0.129 0.000 1.078 91 S CB 0.856 64.116 63.200 0.100 0.000 0.916 91 S HN 0.354 nan 8.310 nan 0.000 0.495 92 A N 3.229 126.073 122.820 0.039 0.000 2.549 92 A HA 0.532 4.849 4.320 -0.005 0.000 0.291 92 A C -1.064 176.380 177.584 -0.234 0.000 1.034 92 A CA -0.773 51.177 52.037 -0.145 0.000 0.655 92 A CB 0.488 19.303 19.000 -0.307 0.000 1.299 92 A HN 0.499 nan 8.150 nan 0.000 0.427 93 V N 1.061 120.798 119.914 -0.295 0.000 2.583 93 V HA 0.376 4.493 4.120 -0.005 0.000 0.287 93 V C -0.925 174.831 176.094 -0.564 0.000 1.051 93 V CA 0.356 62.442 62.300 -0.356 0.000 1.010 93 V CB 0.410 31.993 31.823 -0.401 0.000 0.988 93 V HN 0.649 nan 8.190 nan 0.000 0.478 94 Y N 4.066 124.255 120.300 -0.184 0.000 2.328 94 Y HA 0.553 5.104 4.550 0.002 0.000 0.336 94 Y C -0.336 175.557 175.900 -0.012 0.000 0.960 94 Y CA -0.568 57.528 58.100 -0.007 0.000 1.134 94 Y CB 1.208 39.742 38.460 0.122 0.000 1.166 94 Y HN 0.521 nan 8.280 nan 0.000 0.464 95 Y N 2.196 122.721 120.300 0.374 0.000 2.387 95 Y HA 0.509 5.034 4.550 -0.041 0.000 0.336 95 Y C 0.387 176.340 175.900 0.088 0.000 1.067 95 Y CA -1.118 57.157 58.100 0.292 0.000 1.114 95 Y CB 1.188 39.928 38.460 0.467 0.000 1.208 95 Y HN 0.693 nan 8.280 nan 0.000 0.458 96 c N 0.581 119.119 118.600 -0.104 0.000 2.365 96 c HA 1.029 5.596 4.570 -0.005 0.000 0.349 96 c C 0.433 174.343 174.090 -0.301 0.000 1.191 96 c CA -0.590 55.310 56.329 -0.715 0.000 2.114 96 c CB 0.530 42.286 42.510 -1.257 0.000 2.367 96 c HN 1.034 nan 8.230 nan 0.000 0.530 97 G N 1.420 109.984 108.800 -0.392 0.000 2.660 97 G HA2 0.656 4.614 3.960 -0.005 0.000 0.294 97 G HA3 0.656 4.614 3.960 -0.005 0.000 0.294 97 G C -1.717 172.957 174.900 -0.377 0.000 1.369 97 G CA -0.883 44.001 45.100 -0.360 0.000 0.912 97 G HN 1.047 nan 8.290 nan 0.000 0.479 98 R N 0.732 121.053 120.500 -0.300 0.000 2.255 98 R HA 0.327 4.664 4.340 -0.005 0.000 0.326 98 R C -0.274 175.858 176.300 -0.280 0.000 0.986 98 R CA -0.469 55.483 56.100 -0.247 0.000 0.847 98 R CB 1.133 31.291 30.300 -0.236 0.000 1.111 98 R HN 0.642 nan 8.270 nan 0.000 0.452 99 E N 3.383 123.452 120.200 -0.219 0.000 2.316 99 E HA 0.019 4.366 4.350 -0.005 0.000 0.275 99 E C -0.834 175.691 176.600 -0.126 0.000 1.029 99 E CA -0.270 56.022 56.400 -0.180 0.000 0.871 99 E CB 0.839 30.503 29.700 -0.061 0.000 1.022 99 E HN 0.451 nan 8.360 nan 0.000 0.418 100 E N 3.432 123.563 120.200 -0.115 0.000 2.174 100 E HA 0.129 4.476 4.350 -0.005 0.000 0.282 100 E C -0.595 175.974 176.600 -0.052 0.000 0.992 100 E CA -0.494 55.855 56.400 -0.085 0.000 0.803 100 E CB 1.438 31.095 29.700 -0.071 0.000 1.090 100 E HN 0.508 nan 8.360 nan 0.000 0.396 101 T N 1.417 115.956 114.554 -0.025 0.000 2.871 101 T HA -0.024 4.323 4.350 -0.005 0.000 0.296 101 T C 0.985 175.674 174.700 -0.018 0.000 0.998 101 T CA 0.264 62.365 62.100 0.002 0.000 1.162 101 T CB 0.144 69.025 68.868 0.022 0.000 0.947 101 T HN 0.597 nan 8.240 nan 0.000 0.536 102 V N 1.840 121.735 119.914 -0.031 0.000 5.043 102 V HA -0.307 3.810 4.120 -0.005 0.000 0.267 102 V C 0.666 176.735 176.094 -0.041 0.000 0.597 102 V CA 1.909 64.183 62.300 -0.042 0.000 0.703 102 V CB -2.138 29.668 31.823 -0.028 0.000 0.558 102 V HN 1.062 nan 8.190 nan 0.000 1.038 103 R N -0.161 120.310 120.500 -0.048 0.000 3.350 103 R HA 0.784 5.121 4.340 -0.005 0.000 0.148 103 R C 0.515 176.790 176.300 -0.041 0.000 0.732 103 R CA 0.590 56.666 56.100 -0.039 0.000 1.152 103 R CB 1.202 31.483 30.300 -0.031 0.000 1.613 103 R HN 1.375 nan 8.270 nan 0.000 0.529 104 A N -0.406 122.381 122.820 -0.055 0.000 2.594 104 A HA 0.422 4.739 4.320 -0.005 0.000 0.296 104 A C -0.284 177.237 177.584 -0.104 0.000 1.056 104 A CA -0.573 51.437 52.037 -0.045 0.000 0.693 104 A CB 1.464 20.466 19.000 0.004 0.000 1.278 104 A HN 0.027 nan 8.150 nan 0.000 0.408 105 S N -0.230 115.395 115.700 -0.125 0.000 2.436 105 S HA 0.155 4.622 4.470 -0.005 0.000 0.228 105 S C -0.079 174.108 174.600 -0.689 0.000 1.014 105 S CA 1.360 59.332 58.200 -0.380 0.000 0.950 105 S CB -0.311 62.638 63.200 -0.417 0.000 0.784 105 S HN 0.534 nan 8.310 nan 0.000 0.504 106 F N 0.511 120.341 119.950 -0.200 0.000 2.584 106 F HA 0.426 4.956 4.527 0.004 0.000 0.328 106 F C 1.301 176.991 175.800 -0.183 0.000 1.407 106 F CA -1.022 56.734 58.000 -0.407 0.000 1.145 106 F CB 0.128 38.606 39.000 -0.871 0.000 1.440 106 F HN 0.051 nan 8.300 nan 0.000 0.580 107 G N 0.578 109.358 108.800 -0.034 0.000 2.432 107 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.219 107 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.219 107 G C 0.496 175.433 174.900 0.061 0.000 1.135 107 G CA 0.450 45.560 45.100 0.018 0.000 0.767 107 G HN 0.415 nan 8.290 nan 0.000 0.550 108 N N -1.172 117.531 118.700 0.004 0.000 2.235 108 N HA 0.348 5.085 4.740 -0.005 0.000 0.293 108 N C -1.953 173.589 175.510 0.053 0.000 1.083 108 N CA -0.587 52.513 53.050 0.083 0.000 0.801 108 N CB 1.788 40.280 38.487 0.009 0.000 1.559 108 N HN 0.095 nan 8.380 nan 0.000 0.472 109 W N 0.422 121.740 121.300 0.029 0.000 2.689 109 W HA 0.571 5.248 4.660 0.027 0.000 0.340 109 W C 0.791 177.337 176.519 0.046 0.000 1.060 109 W CA -0.379 56.990 57.345 0.039 0.000 1.218 109 W CB 1.212 30.635 29.460 -0.062 0.000 1.410 109 W HN 0.518 nan 8.180 nan 0.000 0.528 110 G N 0.436 109.415 108.800 0.299 0.000 2.653 110 G HA2 0.101 4.059 3.960 -0.005 0.000 0.265 110 G HA3 0.101 4.059 3.960 -0.005 0.000 0.265 110 G C 0.225 175.328 174.900 0.338 0.000 1.237 110 G CA -0.359 44.883 45.100 0.236 0.000 0.946 110 G HN 0.626 nan 8.290 nan 0.000 0.522 111 Q N -0.896 119.046 119.800 0.236 0.000 2.378 111 Q HA 0.284 4.621 4.340 -0.005 0.000 0.205 111 Q C 1.163 177.314 176.000 0.253 0.000 0.954 111 Q CA 0.794 56.734 55.803 0.229 0.000 0.901 111 Q CB 0.095 28.902 28.738 0.114 0.000 0.981 111 Q HN 1.089 nan 8.270 nan 0.000 0.483 112 G N -0.082 108.820 108.800 0.171 0.000 2.712 112 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.686 112 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.686 112 G C -0.662 174.191 174.900 -0.078 0.000 1.181 112 G CA -0.608 44.408 45.100 -0.141 0.000 0.762 112 G HN 0.024 nan 8.290 nan 0.000 0.641 113 T N 1.957 116.493 114.554 -0.030 0.000 2.758 113 T HA 0.499 4.846 4.350 -0.005 0.000 0.285 113 T C 0.263 174.975 174.700 0.020 0.000 0.981 113 T CA -0.367 61.750 62.100 0.029 0.000 0.965 113 T CB 1.467 70.398 68.868 0.106 0.000 0.927 113 T HN 0.963 nan 8.240 nan 0.000 0.448 114 L N 6.067 127.276 121.223 -0.023 0.000 2.325 114 L HA 0.420 4.757 4.340 -0.005 0.000 0.284 114 L C -0.521 176.360 176.870 0.020 0.000 1.089 114 L CA -0.074 54.752 54.840 -0.023 0.000 0.836 114 L CB 0.276 42.294 42.059 -0.068 0.000 1.184 114 L HN 0.394 nan 8.230 nan 0.000 0.444 115 V N 5.016 124.991 119.914 0.101 0.000 2.368 115 V HA 0.304 4.422 4.120 -0.005 0.000 0.266 115 V C 0.433 176.571 176.094 0.074 0.000 1.045 115 V CA -0.306 62.059 62.300 0.108 0.000 0.899 115 V CB 0.961 32.914 31.823 0.218 0.000 1.006 115 V HN 0.829 nan 8.190 nan 0.000 0.470 116 T N 5.176 119.745 114.554 0.025 0.000 2.744 116 T HA 0.419 4.766 4.350 -0.005 0.000 0.291 116 T C -0.108 174.641 174.700 0.080 0.000 0.957 116 T CA -0.276 61.844 62.100 0.032 0.000 1.002 116 T CB 1.372 70.197 68.868 -0.072 0.000 0.919 116 T HN 0.320 nan 8.240 nan 0.000 0.468 117 V N 3.846 123.825 119.914 0.109 0.000 2.348 117 V HA 0.693 4.810 4.120 -0.005 0.000 0.270 117 V C 0.203 176.385 176.094 0.147 0.000 1.037 117 V CA -0.202 62.165 62.300 0.112 0.000 0.872 117 V CB 0.913 32.794 31.823 0.096 0.000 1.002 117 V HN 0.956 nan 8.190 nan 0.000 0.464 118 S N 3.673 119.471 115.700 0.162 0.000 2.567 118 S HA 0.663 5.130 4.470 -0.005 0.000 0.270 118 S C 0.405 175.090 174.600 0.142 0.000 1.152 118 S CA 0.242 58.555 58.200 0.189 0.000 0.835 118 S CB 1.909 65.331 63.200 0.370 0.000 1.115 118 S HN 0.882 nan 8.310 nan 0.000 0.459 119 A N 1.491 124.363 122.820 0.087 0.000 2.238 119 A HA 0.713 5.030 4.320 -0.005 0.000 0.210 119 A C 1.084 178.687 177.584 0.032 0.000 1.179 119 A CA 0.694 52.762 52.037 0.051 0.000 0.827 119 A CB -0.713 18.300 19.000 0.022 0.000 0.856 119 A HN 1.379 nan 8.150 nan 0.000 0.488 120 A N 0.108 122.934 122.820 0.011 0.000 2.386 120 A HA 0.544 4.861 4.320 -0.005 0.000 0.248 120 A C 0.678 178.296 177.584 0.058 0.000 1.082 120 A CA 0.311 52.292 52.037 -0.094 0.000 0.789 120 A CB -0.068 18.630 19.000 -0.503 0.000 1.025 120 A HN 0.768 nan 8.150 nan 0.000 0.490 121 K N 0.838 121.258 120.400 0.033 0.000 2.168 121 K HA 0.524 4.841 4.320 -0.005 0.000 0.258 121 K C 0.388 177.135 176.600 0.245 0.000 1.010 121 K CA 0.133 56.490 56.287 0.117 0.000 0.929 121 K CB -0.252 32.290 32.500 0.070 0.000 0.998 121 K HN 0.830 nan 8.250 nan 0.000 0.479 122 T N 2.323 117.032 114.554 0.260 0.000 2.928 122 T HA 0.291 4.638 4.350 -0.005 0.000 0.305 122 T C -0.037 174.829 174.700 0.276 0.000 1.035 122 T CA 0.383 62.673 62.100 0.317 0.000 1.145 122 T CB 0.179 69.174 68.868 0.212 0.000 0.963 122 T HN 0.596 nan 8.240 nan 0.000 0.545 123 T N 6.094 120.853 114.554 0.342 0.000 2.881 123 T HA 0.454 4.801 4.350 -0.005 0.000 0.291 123 T C -2.590 172.218 174.700 0.179 0.000 0.990 123 T CA -1.286 60.948 62.100 0.224 0.000 0.976 123 T CB 1.831 70.810 68.868 0.186 0.000 0.970 123 T HN 0.307 nan 8.240 nan 0.000 0.438 124 P HA 0.317 nan 4.420 nan 0.000 0.274 124 P C -2.640 174.597 177.300 -0.104 0.000 1.237 124 P CA -1.741 61.332 63.100 -0.046 0.000 0.793 124 P CB -0.287 31.436 31.700 0.038 0.000 0.977 125 P HA 0.131 nan 4.420 nan 0.000 0.276 125 P C -0.487 176.739 177.300 -0.123 0.000 1.244 125 P CA -0.099 62.940 63.100 -0.100 0.000 0.801 125 P CB 0.611 32.192 31.700 -0.197 0.000 1.006 126 S N 0.158 115.765 115.700 -0.155 0.000 2.508 126 S HA 0.400 4.867 4.470 -0.005 0.000 0.284 126 S C -0.166 174.110 174.600 -0.540 0.000 1.192 126 S CA -0.556 57.427 58.200 -0.363 0.000 1.070 126 S CB 0.658 63.621 63.200 -0.395 0.000 1.004 126 S HN 0.196 nan 8.310 nan 0.000 0.493 127 V N 4.417 123.978 119.914 -0.588 0.000 2.444 127 V HA 0.465 4.582 4.120 -0.005 0.000 0.294 127 V C -1.496 174.323 176.094 -0.459 0.000 1.022 127 V CA -0.650 61.393 62.300 -0.428 0.000 0.850 127 V CB 0.748 32.435 31.823 -0.227 0.000 0.992 127 V HN 0.792 nan 8.190 nan 0.000 0.426 128 Y N 5.794 126.108 120.300 0.025 0.000 2.409 128 Y HA 0.591 5.138 4.550 -0.004 0.000 0.343 128 Y C -2.271 173.658 175.900 0.048 0.000 0.973 128 Y CA -3.121 55.000 58.100 0.036 0.000 1.064 128 Y CB 2.172 40.656 38.460 0.040 0.000 1.207 128 Y HN 0.408 nan 8.280 nan 0.000 0.452 129 P HA 0.291 nan 4.420 nan 0.000 0.278 129 P C -1.071 176.322 177.300 0.155 0.000 1.238 129 P CA -0.226 62.977 63.100 0.171 0.000 0.794 129 P CB 1.573 33.368 31.700 0.157 0.000 0.955 130 L N 2.239 123.544 121.223 0.136 0.000 2.318 130 L HA 0.646 4.983 4.340 -0.005 0.000 0.277 130 L C 0.343 177.229 176.870 0.026 0.000 1.008 130 L CA -0.647 54.244 54.840 0.085 0.000 0.846 130 L CB 1.476 43.588 42.059 0.088 0.000 1.220 130 L HN 0.374 nan 8.230 nan 0.000 0.423 131 A N 4.554 127.394 122.820 0.034 0.000 2.355 131 A HA 0.994 5.312 4.320 -0.005 0.000 0.324 131 A C -2.473 175.128 177.584 0.028 0.000 1.117 131 A CA -1.317 50.729 52.037 0.014 0.000 0.785 131 A CB 0.965 20.054 19.000 0.149 0.000 1.254 131 A HN 0.445 nan 8.150 nan 0.000 0.453 141 M N 2.618 122.228 119.600 0.017 0.000 2.465 141 M HA 0.721 5.198 4.480 -0.005 0.000 0.316 141 M C -0.884 175.418 176.300 0.005 0.000 1.121 141 M CA -0.949 54.354 55.300 0.005 0.000 0.934 141 M CB 1.803 34.398 32.600 -0.008 0.000 1.692 141 M HN 0.226 nan 8.290 nan 0.000 0.444 142 V N 0.610 120.516 119.914 -0.013 0.000 2.769 142 V HA 0.725 4.842 4.120 -0.005 0.000 0.312 142 V C -0.073 175.941 176.094 -0.134 0.000 1.061 142 V CA -0.729 61.543 62.300 -0.046 0.000 0.931 142 V CB 1.882 33.691 31.823 -0.023 0.000 1.010 142 V HN 0.840 nan 8.190 nan 0.000 0.433 143 T N 5.219 119.683 114.554 -0.150 0.000 2.770 143 T HA 0.746 5.093 4.350 -0.005 0.000 0.283 143 T C -0.412 174.132 174.700 -0.260 0.000 0.988 143 T CA -0.188 61.801 62.100 -0.184 0.000 0.957 143 T CB 0.710 69.523 68.868 -0.091 0.000 0.930 143 T HN 0.463 nan 8.240 nan 0.000 0.443 144 L N 1.876 122.883 121.223 -0.360 0.000 2.279 144 L HA 0.983 5.320 4.340 -0.005 0.000 0.262 144 L C 0.633 177.379 176.870 -0.206 0.000 1.019 144 L CA -0.987 53.638 54.840 -0.359 0.000 0.823 144 L CB 2.119 43.844 42.059 -0.557 0.000 1.358 144 L HN 0.776 nan 8.230 nan 0.000 0.432 145 G N -0.877 107.943 108.800 0.032 0.000 2.645 145 G HA2 0.575 4.532 3.960 -0.005 0.000 0.292 145 G HA3 0.575 4.532 3.960 -0.005 0.000 0.292 145 G C -2.220 172.939 174.900 0.431 0.000 1.415 145 G CA -0.344 44.932 45.100 0.294 0.000 0.785 145 G HN 0.577 nan 8.290 nan 0.000 0.483 146 c N -0.190 118.656 118.600 0.411 0.000 2.482 146 c HA 0.683 5.250 4.570 -0.005 0.000 0.317 146 c C -0.671 173.528 174.090 0.182 0.000 1.197 146 c CA -0.568 55.883 56.329 0.203 0.000 1.432 146 c CB 0.684 43.189 42.510 -0.009 0.000 2.062 146 c HN 0.731 nan 8.230 nan 0.000 0.471 147 L N 5.465 126.785 121.223 0.162 0.000 2.280 147 L HA 0.694 5.031 4.340 -0.005 0.000 0.287 147 L C -0.664 176.274 176.870 0.113 0.000 1.023 147 L CA 0.144 55.089 54.840 0.175 0.000 0.819 147 L CB 1.214 43.416 42.059 0.238 0.000 1.212 147 L HN 0.482 nan 8.230 nan 0.000 0.420 148 V N 5.840 125.821 119.914 0.112 0.000 2.294 148 V HA 0.442 4.559 4.120 -0.005 0.000 0.272 148 V C -0.024 176.187 176.094 0.194 0.000 1.027 148 V CA -0.626 61.717 62.300 0.071 0.000 0.823 148 V CB 0.887 32.728 31.823 0.030 0.000 1.030 148 V HN 0.754 nan 8.190 nan 0.000 0.457 149 K N 3.296 123.772 120.400 0.127 0.000 2.270 149 K HA 0.647 4.964 4.320 -0.005 0.000 0.255 149 K C 0.624 177.309 176.600 0.141 0.000 0.936 149 K CA 0.158 56.541 56.287 0.161 0.000 0.809 149 K CB 1.651 34.270 32.500 0.199 0.000 1.131 149 K HN 0.871 nan 8.250 nan 0.000 0.427 150 G N 3.332 112.190 108.800 0.096 0.000 2.248 150 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.263 150 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.263 150 G C -0.790 174.163 174.900 0.087 0.000 1.082 150 G CA 0.729 45.860 45.100 0.052 0.000 0.863 150 G HN 0.662 nan 8.290 nan 0.000 0.495 151 Y N -2.060 118.279 120.300 0.066 0.000 2.567 151 Y HA 0.892 5.433 4.550 -0.014 0.000 0.333 151 Y C -0.419 175.679 175.900 0.331 0.000 1.106 151 Y CA -2.954 55.164 58.100 0.030 0.000 1.157 151 Y CB 1.547 39.826 38.460 -0.301 0.000 1.277 151 Y HN 0.484 nan 8.280 nan 0.000 0.490 152 F N 2.990 123.154 119.950 0.357 0.000 2.654 152 F HA 0.555 5.084 4.527 0.003 0.000 0.314 152 F C -3.025 173.041 175.800 0.443 0.000 1.116 152 F CA -1.976 56.262 58.000 0.396 0.000 1.017 152 F CB 2.198 41.321 39.000 0.205 0.000 1.285 152 F HN 0.459 nan 8.300 nan 0.000 0.448 153 P HA 0.218 nan 4.420 nan 0.000 0.306 153 P C -0.893 176.387 177.300 -0.033 0.000 1.309 153 P CA -0.234 62.452 63.100 -0.690 0.000 0.759 153 P CB 1.065 32.274 31.700 -0.818 0.000 1.314 154 E N 0.252 120.296 120.200 -0.259 0.000 2.408 154 E HA 0.171 4.518 4.350 -0.005 0.000 0.259 154 E C -1.775 174.745 176.600 -0.134 0.000 1.110 154 E CA -0.863 55.433 56.400 -0.173 0.000 0.929 154 E CB -0.318 29.148 29.700 -0.390 0.000 0.971 154 E HN 0.435 nan 8.360 nan 0.000 0.438 155 P HA 0.275 nan 4.420 nan 0.000 0.292 155 P C -0.775 176.462 177.300 -0.106 0.000 1.304 155 P CA -0.558 62.495 63.100 -0.078 0.000 0.848 155 P CB 1.235 32.884 31.700 -0.084 0.000 1.260 156 V N -4.279 115.527 119.914 -0.180 0.000 2.919 156 V HA 0.770 4.888 4.120 -0.005 0.000 0.316 156 V C -0.369 175.644 176.094 -0.136 0.000 1.077 156 V CA -0.513 61.645 62.300 -0.236 0.000 0.977 156 V CB 1.403 32.944 31.823 -0.470 0.000 1.039 156 V HN 0.507 nan 8.190 nan 0.000 0.441 157 T N 2.242 116.723 114.554 -0.121 0.000 2.807 157 T HA 0.702 5.049 4.350 -0.005 0.000 0.279 157 T C -0.820 173.813 174.700 -0.112 0.000 0.993 157 T CA -0.264 61.782 62.100 -0.090 0.000 0.970 157 T CB 1.424 70.246 68.868 -0.075 0.000 0.950 157 T HN 0.773 nan 8.240 nan 0.000 0.441 158 V N 4.437 124.292 119.914 -0.099 0.000 2.540 158 V HA 0.739 4.856 4.120 -0.005 0.000 0.302 158 V C 0.364 176.369 176.094 -0.149 0.000 1.035 158 V CA -0.812 61.393 62.300 -0.159 0.000 0.873 158 V CB 1.836 33.578 31.823 -0.135 0.000 0.992 158 V HN 1.088 nan 8.190 nan 0.000 0.428 159 T N -0.038 114.372 114.554 -0.241 0.000 2.888 159 T HA 0.752 5.099 4.350 -0.005 0.000 0.288 159 T C -1.455 173.028 174.700 -0.363 0.000 1.063 159 T CA -0.766 61.240 62.100 -0.157 0.000 1.010 159 T CB 1.958 70.788 68.868 -0.064 0.000 1.214 159 T HN 0.453 nan 8.240 nan 0.000 0.533 160 W N 0.665 121.951 121.300 -0.024 0.000 2.656 160 W HA 0.542 5.193 4.660 -0.015 0.000 0.327 160 W C -0.047 176.467 176.519 -0.009 0.000 1.041 160 W CA -0.428 56.906 57.345 -0.018 0.000 1.229 160 W CB 1.041 30.483 29.460 -0.030 0.000 1.397 160 W HN 0.808 nan 8.180 nan 0.000 0.479 161 N N 1.782 120.595 118.700 0.189 0.000 2.710 161 N HA -0.253 4.484 4.740 -0.005 0.000 0.249 161 N C 0.218 175.771 175.510 0.071 0.000 1.059 161 N CA 1.786 54.910 53.050 0.124 0.000 0.720 161 N CB -1.582 36.991 38.487 0.143 0.000 0.983 161 N HN 0.515 nan 8.380 nan 0.000 0.544 162 S N -3.321 112.398 115.700 0.031 0.000 3.593 162 S HA -0.119 4.348 4.470 -0.005 0.000 0.301 162 S C 1.323 175.935 174.600 0.021 0.000 1.209 162 S CA 1.571 59.777 58.200 0.010 0.000 0.878 162 S CB -1.458 61.751 63.200 0.014 0.000 1.000 162 S HN 1.618 nan 8.310 nan 0.000 0.578 163 G N -0.202 108.623 108.800 0.042 0.000 2.258 163 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.233 163 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.233 163 G C 1.009 175.939 174.900 0.051 0.000 1.006 163 G CA 1.018 46.144 45.100 0.044 0.000 0.620 163 G HN 1.710 nan 8.290 nan 0.000 0.511 164 S N -0.143 115.589 115.700 0.053 0.000 2.447 164 S HA 0.283 4.750 4.470 -0.005 0.000 0.233 164 S C 1.175 175.805 174.600 0.051 0.000 1.006 164 S CA 0.734 58.961 58.200 0.046 0.000 0.957 164 S CB -0.035 63.190 63.200 0.042 0.000 0.773 164 S HN 0.578 nan 8.310 nan 0.000 0.507 165 L N 2.918 124.191 121.223 0.083 0.000 2.282 165 L HA 0.314 4.651 4.340 -0.005 0.000 0.287 165 L C 0.902 177.807 176.870 0.059 0.000 1.075 165 L CA -0.399 54.479 54.840 0.063 0.000 0.839 165 L CB 1.019 43.129 42.059 0.085 0.000 1.219 165 L HN 0.390 nan 8.230 nan 0.000 0.434 166 S N -0.482 115.225 115.700 0.012 0.000 2.691 166 S HA 0.059 4.526 4.470 -0.005 0.000 0.241 166 S C 0.857 175.428 174.600 -0.049 0.000 1.077 166 S CA -0.063 58.137 58.200 0.000 0.000 0.900 166 S CB 0.232 63.432 63.200 -0.001 0.000 0.805 166 S HN 0.575 nan 8.310 nan 0.000 0.529 167 S N 0.780 116.442 115.700 -0.063 0.000 2.617 167 S HA 0.575 5.042 4.470 -0.005 0.000 0.269 167 S C 1.200 175.705 174.600 -0.158 0.000 1.292 167 S CA 0.176 58.317 58.200 -0.098 0.000 1.010 167 S CB 0.529 63.686 63.200 -0.071 0.000 0.944 167 S HN 1.627 nan 8.310 nan 0.000 0.536 168 G N -0.214 108.460 108.800 -0.211 0.000 2.148 168 G HA2 -0.193 3.765 3.960 -0.005 0.000 0.254 168 G HA3 -0.193 3.765 3.960 -0.005 0.000 0.254 168 G C -0.102 174.527 174.900 -0.452 0.000 0.981 168 G CA 0.084 45.010 45.100 -0.291 0.000 0.670 168 G HN 1.157 nan 8.290 nan 0.000 0.528 169 V N 0.623 120.257 119.914 -0.466 0.000 2.435 169 V HA 0.663 4.781 4.120 -0.005 0.000 0.290 169 V C -0.015 175.750 176.094 -0.547 0.000 1.030 169 V CA -0.718 61.331 62.300 -0.419 0.000 0.881 169 V CB 1.579 33.309 31.823 -0.155 0.000 0.983 169 V HN 0.418 nan 8.190 nan 0.000 0.445 170 H N 1.337 120.303 119.070 -0.173 0.000 2.609 170 H HA 0.577 5.126 4.556 -0.013 0.000 0.344 170 H C -0.466 174.616 175.328 -0.410 0.000 1.040 170 H CA -0.453 55.374 56.048 -0.368 0.000 1.216 170 H CB 1.804 31.239 29.762 -0.545 0.000 1.529 170 H HN 0.579 nan 8.280 nan 0.000 0.519 171 T N 4.048 118.450 114.554 -0.253 0.000 2.792 171 T HA 0.315 4.662 4.350 -0.005 0.000 0.280 171 T C -0.607 173.952 174.700 -0.236 0.000 0.990 171 T CA -0.654 61.380 62.100 -0.110 0.000 0.960 171 T CB 0.272 69.153 68.868 0.022 0.000 0.939 171 T HN 0.236 nan 8.240 nan 0.000 0.439 172 F N 3.711 123.733 119.950 0.120 0.000 2.394 172 F HA 0.428 4.958 4.527 0.005 0.000 0.340 172 F C -1.774 174.080 175.800 0.089 0.000 1.105 172 F CA -2.523 55.532 58.000 0.093 0.000 1.124 172 F CB 0.343 39.394 39.000 0.086 0.000 1.145 172 F HN 0.325 nan 8.300 nan 0.000 0.505 173 P HA 0.075 nan 4.420 nan 0.000 0.266 173 P C -0.704 176.715 177.300 0.198 0.000 1.193 173 P CA -0.141 63.058 63.100 0.164 0.000 0.770 173 P CB 0.436 32.215 31.700 0.132 0.000 0.836 174 A N 2.651 125.583 122.820 0.186 0.000 2.425 174 A HA 0.367 4.684 4.320 -0.005 0.000 0.242 174 A C -0.211 177.514 177.584 0.235 0.000 1.077 174 A CA -0.084 52.093 52.037 0.232 0.000 0.781 174 A CB 0.150 19.302 19.000 0.254 0.000 1.020 174 A HN 0.380 nan 8.150 nan 0.000 0.494 175 V N 2.314 122.358 119.914 0.218 0.000 2.555 175 V HA 0.357 4.474 4.120 -0.005 0.000 0.302 175 V C -0.365 175.777 176.094 0.079 0.000 1.038 175 V CA -0.571 61.819 62.300 0.150 0.000 0.887 175 V CB 1.484 33.355 31.823 0.080 0.000 0.991 175 V HN 0.831 nan 8.190 nan 0.000 0.434 176 L N 4.583 125.792 121.223 -0.024 0.000 2.305 176 L HA 0.602 4.939 4.340 -0.005 0.000 0.281 176 L C -0.291 176.471 176.870 -0.180 0.000 1.085 176 L CA 0.775 55.430 54.840 -0.310 0.000 0.813 176 L CB 1.058 42.903 42.059 -0.357 0.000 1.157 176 L HN 0.853 nan 8.230 nan 0.000 0.436 177 Q N 2.728 122.408 119.800 -0.201 0.000 2.353 177 Q HA 0.321 4.658 4.340 -0.005 0.000 0.275 177 Q C -0.313 175.608 176.000 -0.131 0.000 1.029 177 Q CA -0.255 55.472 55.803 -0.126 0.000 0.848 177 Q CB 1.858 30.551 28.738 -0.075 0.000 1.390 177 Q HN 0.752 nan 8.270 nan 0.000 0.401 178 S N 3.170 118.807 115.700 -0.105 0.000 3.521 178 S HA -0.197 4.270 4.470 -0.005 0.000 0.362 178 S C -0.343 174.176 174.600 -0.136 0.000 1.044 178 S CA 1.265 59.406 58.200 -0.099 0.000 1.091 178 S CB -1.122 62.035 63.200 -0.072 0.000 0.908 178 S HN 0.938 nan 8.310 nan 0.000 0.473 179 D N -1.640 118.653 120.400 -0.180 0.000 3.090 179 D HA -0.172 4.465 4.640 -0.005 0.000 0.215 179 D C -0.168 175.978 176.300 -0.257 0.000 1.140 179 D CA 1.511 55.368 54.000 -0.238 0.000 0.937 179 D CB -1.214 39.441 40.800 -0.242 0.000 1.108 179 D HN 0.636 nan 8.370 nan 0.000 0.420 180 L N -0.354 120.725 121.223 -0.240 0.000 2.370 180 L HA 0.493 4.830 4.340 -0.005 0.000 0.266 180 L C -0.101 176.553 176.870 -0.360 0.000 1.002 180 L CA -1.096 53.631 54.840 -0.188 0.000 0.818 180 L CB 1.459 43.464 42.059 -0.090 0.000 1.325 180 L HN -0.210 nan 8.230 nan 0.000 0.418 181 Y N -0.010 120.075 120.300 -0.359 0.000 2.320 181 Y HA 0.458 5.014 4.550 0.011 0.000 0.324 181 Y C 0.402 175.983 175.900 -0.531 0.000 1.190 181 Y CA -0.252 57.519 58.100 -0.548 0.000 1.215 181 Y CB 1.883 39.785 38.460 -0.930 0.000 1.221 181 Y HN 0.377 nan 8.280 nan 0.000 0.486 182 T N 4.588 119.129 114.554 -0.021 0.000 2.861 182 T HA 0.610 4.957 4.350 -0.005 0.000 0.287 182 T C -1.337 173.492 174.700 0.214 0.000 1.003 182 T CA -0.664 61.503 62.100 0.112 0.000 0.977 182 T CB 1.171 70.090 68.868 0.085 0.000 0.996 182 T HN 0.548 nan 8.240 nan 0.000 0.448 183 L N 2.323 123.723 121.223 0.295 0.000 2.359 183 L HA 0.926 5.263 4.340 -0.005 0.000 0.256 183 L C -0.851 176.162 176.870 0.238 0.000 1.026 183 L CA -0.422 54.586 54.840 0.279 0.000 0.828 183 L CB 2.124 44.378 42.059 0.325 0.000 1.406 183 L HN 0.820 nan 8.230 nan 0.000 0.413 184 S N 0.603 116.473 115.700 0.284 0.000 2.638 184 S HA 0.777 5.244 4.470 -0.005 0.000 0.274 184 S C -1.134 173.748 174.600 0.470 0.000 1.157 184 S CA -0.602 57.778 58.200 0.299 0.000 0.826 184 S CB 1.615 64.942 63.200 0.212 0.000 1.139 184 S HN 0.777 nan 8.310 nan 0.000 0.474 185 S N 0.571 116.540 115.700 0.448 0.000 2.547 185 S HA 0.787 5.254 4.470 -0.005 0.000 0.281 185 S C -0.804 174.114 174.600 0.530 0.000 1.118 185 S CA -0.234 58.269 58.200 0.505 0.000 0.947 185 S CB 1.333 64.832 63.200 0.498 0.000 1.053 185 S HN 1.571 nan 8.310 nan 0.000 0.482 186 S N 2.555 118.479 115.700 0.373 0.000 2.568 186 S HA 0.863 5.330 4.470 -0.005 0.000 0.302 186 S C -0.873 173.554 174.600 -0.289 0.000 1.082 186 S CA -0.715 57.550 58.200 0.110 0.000 1.009 186 S CB 1.558 64.887 63.200 0.215 0.000 1.069 186 S HN 1.173 nan 8.310 nan 0.000 0.500 187 V N 1.595 121.122 119.914 -0.645 0.000 2.760 187 V HA 0.712 4.829 4.120 -0.005 0.000 0.309 187 V C -1.054 174.739 176.094 -0.503 0.000 1.077 187 V CA -0.148 61.672 62.300 -0.800 0.000 0.910 187 V CB 2.194 33.097 31.823 -1.533 0.000 1.008 187 V HN 1.135 nan 8.190 nan 0.000 0.424 188 T N 6.276 120.621 114.554 -0.348 0.000 2.779 188 T HA 0.698 5.045 4.350 -0.005 0.000 0.280 188 T C -0.475 174.114 174.700 -0.184 0.000 0.987 188 T CA -0.266 61.698 62.100 -0.225 0.000 0.966 188 T CB 1.293 70.078 68.868 -0.139 0.000 0.933 188 T HN 1.163 nan 8.240 nan 0.000 0.442 189 V N 1.379 121.208 119.914 -0.142 0.000 3.040 189 V HA 0.825 4.943 4.120 -0.005 0.000 0.312 189 V C -3.063 173.020 176.094 -0.019 0.000 1.115 189 V CA -3.364 58.890 62.300 -0.076 0.000 0.998 189 V CB 1.743 33.529 31.823 -0.060 0.000 1.042 189 V HN 0.484 nan 8.190 nan 0.000 0.433 190 P HA 0.211 nan 4.420 nan 0.000 0.269 190 P C 0.914 178.252 177.300 0.064 0.000 1.209 190 P CA 0.285 63.400 63.100 0.025 0.000 0.776 190 P CB 0.827 32.540 31.700 0.022 0.000 0.876 191 S N 0.258 115.999 115.700 0.068 0.000 2.474 191 S HA -0.136 4.331 4.470 -0.005 0.000 0.235 191 S C 1.574 176.229 174.600 0.092 0.000 0.997 191 S CA 1.168 59.432 58.200 0.108 0.000 0.949 191 S CB -1.223 62.029 63.200 0.087 0.000 0.766 191 S HN 0.541 nan 8.310 nan 0.000 0.517 192 S N 0.573 116.310 115.700 0.061 0.000 2.561 192 S HA 0.019 4.486 4.470 -0.005 0.000 0.225 192 S C 1.479 176.111 174.600 0.053 0.000 0.977 192 S CA 0.705 58.931 58.200 0.043 0.000 0.926 192 S CB -0.752 62.464 63.200 0.027 0.000 0.769 192 S HN 0.511 nan 8.310 nan 0.000 0.533 193 T N 0.166 114.772 114.554 0.087 0.000 2.939 193 T HA 0.142 4.489 4.350 -0.005 0.000 0.254 193 T C -0.082 174.723 174.700 0.176 0.000 1.041 193 T CA 0.507 62.671 62.100 0.108 0.000 1.142 193 T CB -0.093 68.835 68.868 0.100 0.000 0.874 193 T HN 0.686 nan 8.240 nan 0.000 0.452 194 W N 2.645 123.945 121.300 -0.000 0.000 2.736 194 W HA 0.430 5.089 4.660 -0.001 0.000 0.335 194 W C -2.275 174.248 176.519 0.007 0.000 1.059 194 W CA -2.276 55.074 57.345 0.008 0.000 1.226 194 W CB 1.645 31.108 29.460 0.006 0.000 1.416 194 W HN -0.187 nan 8.180 nan 0.000 0.505 195 P HA -0.088 nan 4.420 nan 0.000 0.245 195 P C 1.208 178.169 177.300 -0.564 0.000 1.212 195 P CA 1.331 63.579 63.100 -1.420 0.000 0.774 195 P CB 0.167 31.016 31.700 -1.419 0.000 0.999 196 S N -1.231 114.313 115.700 -0.260 0.000 2.423 196 S HA -0.093 4.375 4.470 -0.005 0.000 0.231 196 S C 1.029 175.586 174.600 -0.071 0.000 1.014 196 S CA 0.348 58.463 58.200 -0.141 0.000 0.965 196 S CB -0.709 62.443 63.200 -0.081 0.000 0.785 196 S HN 0.249 nan 8.310 nan 0.000 0.495 197 Q N 0.962 120.754 119.800 -0.013 0.000 2.226 197 Q HA 0.489 4.826 4.340 -0.005 0.000 0.256 197 Q C -0.883 175.187 176.000 0.116 0.000 0.962 197 Q CA -0.514 55.319 55.803 0.050 0.000 0.887 197 Q CB 1.529 30.312 28.738 0.075 0.000 1.282 197 Q HN 0.119 nan 8.270 nan 0.000 0.449 198 T N 1.043 115.673 114.554 0.126 0.000 2.869 198 T HA 0.332 4.679 4.350 -0.005 0.000 0.295 198 T C -0.536 174.317 174.700 0.254 0.000 0.987 198 T CA -0.405 61.804 62.100 0.182 0.000 1.109 198 T CB 0.598 69.538 68.868 0.120 0.000 0.932 198 T HN 0.215 nan 8.240 nan 0.000 0.518 199 V N 3.797 123.925 119.914 0.357 0.000 2.444 199 V HA 0.488 4.605 4.120 -0.005 0.000 0.294 199 V C -0.024 176.261 176.094 0.319 0.000 1.022 199 V CA -0.638 61.857 62.300 0.324 0.000 0.850 199 V CB 2.006 33.982 31.823 0.255 0.000 0.992 199 V HN 0.997 nan 8.190 nan 0.000 0.426 200 T N 3.827 118.547 114.554 0.277 0.000 2.841 200 T HA 0.350 4.697 4.350 -0.005 0.000 0.285 200 T C -0.249 174.422 174.700 -0.048 0.000 0.991 200 T CA -0.403 61.772 62.100 0.125 0.000 0.966 200 T CB 1.133 70.040 68.868 0.064 0.000 0.962 200 T HN 0.942 nan 8.240 nan 0.000 0.438 201 c N 3.346 121.734 118.600 -0.354 0.000 2.388 201 c HA 0.701 5.268 4.570 -0.005 0.000 0.362 201 c C -0.021 173.784 174.090 -0.474 0.000 1.266 201 c CA -1.006 54.790 56.329 -0.887 0.000 2.028 201 c CB -1.040 40.629 42.510 -1.403 0.000 2.440 201 c HN 0.894 nan 8.230 nan 0.000 0.547 202 N N 2.127 120.557 118.700 -0.449 0.000 2.476 202 N HA 0.550 5.287 4.740 -0.005 0.000 0.257 202 N C -1.129 174.234 175.510 -0.245 0.000 0.970 202 N CA -0.476 52.420 53.050 -0.258 0.000 0.938 202 N CB 1.813 40.193 38.487 -0.178 0.000 1.144 202 N HN 0.643 nan 8.380 nan 0.000 0.500 203 V N 1.411 121.205 119.914 -0.199 0.000 2.370 203 V HA 0.721 4.839 4.120 -0.005 0.000 0.283 203 V C -0.050 175.966 176.094 -0.130 0.000 1.023 203 V CA -0.826 61.366 62.300 -0.180 0.000 0.857 203 V CB 1.047 32.758 31.823 -0.187 0.000 0.985 203 V HN 0.745 nan 8.190 nan 0.000 0.443 204 A N 3.638 126.388 122.820 -0.117 0.000 2.288 204 A HA 0.622 4.939 4.320 -0.005 0.000 0.320 204 A C -0.388 177.159 177.584 -0.061 0.000 1.217 204 A CA -0.464 51.525 52.037 -0.080 0.000 0.840 204 A CB 0.457 19.412 19.000 -0.075 0.000 1.179 204 A HN 0.972 nan 8.150 nan 0.000 0.504 205 H N 5.852 124.826 119.070 -0.160 0.000 2.645 205 H HA 0.269 4.819 4.556 -0.009 0.000 0.257 205 H C -2.111 173.154 175.328 -0.106 0.000 1.269 205 H CA -1.914 54.026 56.048 -0.181 0.000 1.409 205 H CB 1.591 31.233 29.762 -0.201 0.000 1.434 205 H HN 0.460 nan 8.280 nan 0.000 0.505 206 P HA -0.134 nan 4.420 nan 0.000 0.218 206 P C 1.351 178.496 177.300 -0.259 0.000 1.148 206 P CA 1.263 64.240 63.100 -0.205 0.000 0.822 206 P CB 0.178 31.790 31.700 -0.146 0.000 0.784 207 A N 0.551 123.104 122.820 -0.444 0.000 2.070 207 A HA -0.108 4.209 4.320 -0.005 0.000 0.220 207 A C 2.046 179.514 177.584 -0.193 0.000 1.159 207 A CA 1.987 53.840 52.037 -0.308 0.000 0.656 207 A CB -1.135 17.674 19.000 -0.318 0.000 0.800 207 A HN 0.410 nan 8.150 nan 0.000 0.453 208 S N -1.639 113.938 115.700 -0.205 0.000 2.663 208 S HA 0.262 4.729 4.470 -0.005 0.000 0.243 208 S C 0.434 175.038 174.600 0.007 0.000 1.009 208 S CA 0.578 58.782 58.200 0.007 0.000 0.988 208 S CB -0.510 62.807 63.200 0.195 0.000 0.896 208 S HN 0.817 nan 8.310 nan 0.000 0.502 209 S N 1.753 117.426 115.700 -0.045 0.000 3.427 209 S HA -0.156 4.311 4.470 -0.005 0.000 0.373 209 S C 0.308 174.908 174.600 -0.000 0.000 0.973 209 S CA 1.025 59.209 58.200 -0.027 0.000 1.218 209 S CB -2.704 60.485 63.200 -0.018 0.000 0.912 209 S HN 0.910 nan 8.310 nan 0.000 0.483 210 T N 0.199 114.767 114.554 0.023 0.000 2.829 210 T HA 0.610 4.957 4.350 -0.005 0.000 0.282 210 T C -0.217 174.480 174.700 -0.005 0.000 0.990 210 T CA -0.972 61.143 62.100 0.024 0.000 1.028 210 T CB 1.624 70.525 68.868 0.055 0.000 0.951 210 T HN 0.370 nan 8.240 nan 0.000 0.460 211 K N 1.672 122.058 120.400 -0.023 0.000 2.397 211 K HA 0.698 5.015 4.320 -0.005 0.000 0.253 211 K C -1.474 175.094 176.600 -0.052 0.000 0.932 211 K CA -1.036 55.225 56.287 -0.044 0.000 0.795 211 K CB 2.600 35.074 32.500 -0.043 0.000 1.159 211 K HN 0.348 nan 8.250 nan 0.000 0.424 212 V N 2.441 122.309 119.914 -0.076 0.000 2.525 212 V HA 0.187 4.304 4.120 -0.005 0.000 0.299 212 V C -0.997 175.039 176.094 -0.097 0.000 1.034 212 V CA -0.992 61.260 62.300 -0.080 0.000 0.863 212 V CB 1.867 33.631 31.823 -0.099 0.000 0.999 212 V HN 0.727 nan 8.190 nan 0.000 0.423 213 D N 3.867 124.222 120.400 -0.075 0.000 2.232 213 D HA 0.436 5.073 4.640 -0.005 0.000 0.242 213 D C -0.270 175.993 176.300 -0.063 0.000 1.093 213 D CA -0.464 53.489 54.000 -0.079 0.000 0.845 213 D CB 2.216 42.987 40.800 -0.049 0.000 1.124 213 D HN 0.279 nan 8.370 nan 0.000 0.467 214 K N 1.969 122.320 120.400 -0.082 0.000 2.483 214 K HA 0.152 4.469 4.320 -0.005 0.000 0.256 214 K C -0.558 176.052 176.600 0.016 0.000 0.961 214 K CA -0.730 55.538 56.287 -0.032 0.000 0.873 214 K CB 0.955 33.429 32.500 -0.043 0.000 1.107 214 K HN 0.155 nan 8.250 nan 0.000 0.432 215 K N 5.159 125.596 120.400 0.062 0.000 2.368 215 K HA 0.134 4.451 4.320 -0.005 0.000 0.282 215 K C -0.311 176.395 176.600 0.175 0.000 1.035 215 K CA -0.398 55.964 56.287 0.125 0.000 0.973 215 K CB 0.441 33.010 32.500 0.116 0.000 0.957 215 K HN 0.471 nan 8.250 nan 0.000 0.474 216 I N 5.962 126.684 120.570 0.254 0.000 2.308 216 I HA 0.080 4.247 4.170 -0.005 0.000 0.293 216 I C 0.243 176.636 176.117 0.460 0.000 1.078 216 I CA -0.346 61.127 61.300 0.289 0.000 1.292 216 I CB 0.285 38.394 38.000 0.180 0.000 1.423 216 I HN 0.353 nan 8.210 nan 0.000 0.493 217 V N 9.448 129.569 119.914 0.345 0.000 2.612 217 V HA 0.597 4.715 4.120 -0.005 0.000 0.301 217 V C -1.985 174.332 176.094 0.371 0.000 1.046 217 V CA -1.884 60.605 62.300 0.315 0.000 0.946 217 V CB 1.919 33.836 31.823 0.157 0.000 1.003 217 V HN 0.589 nan 8.190 nan 0.000 0.459 218 P HA 0.177 nan 4.420 nan 0.000 0.268 218 P C -0.794 176.605 177.300 0.164 0.000 1.204 218 P CA -0.050 63.209 63.100 0.265 0.000 0.768 218 P CB 0.224 31.925 31.700 0.001 0.000 0.842 219 R N 1.686 122.284 120.500 0.163 0.000 2.679 219 R HA 0.267 4.604 4.340 -0.005 0.000 0.268 219 R C 0.233 176.575 176.300 0.070 0.000 1.044 219 R CA -0.196 55.965 56.100 0.102 0.000 1.105 219 R CB 0.161 30.516 30.300 0.091 0.000 0.989 219 R HN 0.480 nan 8.270 nan 0.000 0.447 220 D N 0.000 120.430 120.400 0.050 0.000 6.856 220 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 220 D CA 0.000 54.020 54.000 0.033 0.000 0.868 220 D CB 0.000 40.815 40.800 0.024 0.000 0.688 220 D HN 0.000 nan 8.370 nan 0.000 0.683