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 2wcv_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLKTISPLIS PELLKVLAEM GHGDEIIFSD AHFPAHSMGP QVIRADGLLV DATA SEQUENCE SDLLQAIIPL FELDSYAPPL VMMAAVEGDT LDPEVERRYR NALSLQAPCP DATA SEQUENCE DIIRINRFAF YERAQKAFAI VITGERAKYG NILLKKGVTP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 0.493 121.721 121.223 0.009 0.000 2.415 2 L HA 0.644 4.984 4.340 -0.001 0.000 0.256 2 L C -0.941 175.933 176.870 0.007 0.000 1.010 2 L CA -1.071 53.773 54.840 0.008 0.000 0.826 2 L CB 2.736 44.800 42.059 0.010 0.000 1.405 2 L HN 0.706 nan 8.230 nan 0.000 0.410 3 K N -0.120 120.283 120.400 0.006 0.000 2.237 3 K HA 0.342 4.661 4.320 -0.001 0.000 0.270 3 K C 0.680 177.283 176.600 0.005 0.000 1.015 3 K CA 0.691 56.981 56.287 0.005 0.000 0.949 3 K CB 0.700 33.202 32.500 0.004 0.000 0.976 3 K HN 0.845 nan 8.250 nan 0.000 0.472 4 T N -1.700 112.857 114.554 0.005 0.000 6.974 4 T HA -0.226 4.124 4.350 -0.001 0.000 0.287 4 T C 0.039 174.743 174.700 0.006 0.000 2.146 4 T CA 1.008 63.111 62.100 0.005 0.000 3.451 4 T CB -2.013 66.858 68.868 0.004 0.000 1.630 4 T HN 0.480 nan 8.240 nan 0.000 1.173 5 I N 1.610 122.184 120.570 0.007 0.000 2.465 5 I HA 0.526 4.696 4.170 -0.001 0.000 0.291 5 I C 0.683 176.805 176.117 0.007 0.000 1.014 5 I CA -0.947 60.358 61.300 0.009 0.000 1.093 5 I CB 1.985 39.993 38.000 0.013 0.000 1.267 5 I HN 0.312 nan 8.210 nan 0.000 0.431 6 S N 7.682 123.385 115.700 0.005 0.000 2.563 6 S HA 0.086 4.555 4.470 -0.001 0.000 0.294 6 S C -1.093 173.511 174.600 0.006 0.000 1.279 6 S CA -0.690 57.511 58.200 0.002 0.000 1.069 6 S CB 0.585 63.782 63.200 -0.004 0.000 0.828 6 S HN 0.529 nan 8.310 nan 0.000 0.497 7 P HA -0.002 nan 4.420 nan 0.000 0.233 7 P C 1.212 178.517 177.300 0.009 0.000 1.167 7 P CA 0.287 63.392 63.100 0.007 0.000 0.770 7 P CB 0.101 31.805 31.700 0.006 0.000 0.837 8 L N -0.340 120.887 121.223 0.006 0.000 2.362 8 L HA 0.016 4.356 4.340 -0.001 0.000 0.219 8 L C 1.405 178.287 176.870 0.018 0.000 1.134 8 L CA 0.914 55.759 54.840 0.008 0.000 0.807 8 L CB -0.824 41.235 42.059 -0.001 0.000 0.927 8 L HN -0.084 nan 8.230 nan 0.000 0.447 9 I N -0.190 120.392 120.570 0.020 0.000 2.301 9 I HA 0.104 4.274 4.170 -0.001 0.000 0.292 9 I C 0.866 177.000 176.117 0.028 0.000 1.046 9 I CA -0.404 60.914 61.300 0.031 0.000 1.282 9 I CB 0.592 38.611 38.000 0.032 0.000 1.409 9 I HN 0.081 nan 8.210 nan 0.000 0.484 10 S N 6.419 122.136 115.700 0.029 0.000 2.584 10 S HA 0.227 4.696 4.470 -0.001 0.000 0.270 10 S C -1.752 172.862 174.600 0.024 0.000 1.346 10 S CA -0.924 57.290 58.200 0.023 0.000 1.018 10 S CB 0.865 64.077 63.200 0.021 0.000 0.899 10 S HN 0.378 nan 8.310 nan 0.000 0.542 11 P HA -0.103 nan 4.420 nan 0.000 0.215 11 P C 1.449 178.765 177.300 0.026 0.000 1.153 11 P CA 1.329 64.442 63.100 0.022 0.000 0.853 11 P CB 0.043 31.755 31.700 0.019 0.000 0.788 12 E N -0.586 119.629 120.200 0.025 0.000 2.106 12 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 12 E C 1.740 178.362 176.600 0.036 0.000 0.984 12 E CA 0.790 57.208 56.400 0.030 0.000 0.806 12 E CB -1.102 28.612 29.700 0.024 0.000 0.750 12 E HN 0.008 nan 8.360 nan 0.000 0.458 13 L N -0.080 121.160 121.223 0.027 0.000 2.156 13 L HA 0.014 4.354 4.340 -0.001 0.000 0.208 13 L C 2.023 178.916 176.870 0.038 0.000 1.095 13 L CA 1.288 56.143 54.840 0.025 0.000 0.770 13 L CB -0.703 41.370 42.059 0.023 0.000 0.914 13 L HN 0.304 nan 8.230 nan 0.000 0.439 14 L N -0.029 121.217 121.223 0.038 0.000 2.046 14 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 14 L C 2.604 179.497 176.870 0.040 0.000 1.077 14 L CA 2.031 56.895 54.840 0.040 0.000 0.747 14 L CB -0.829 41.250 42.059 0.033 0.000 0.896 14 L HN 0.398 nan 8.230 nan 0.000 0.432 15 K N -1.112 119.313 120.400 0.042 0.000 2.026 15 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 15 K C 1.964 178.602 176.600 0.063 0.000 1.048 15 K CA 1.935 58.252 56.287 0.050 0.000 0.929 15 K CB -0.231 32.302 32.500 0.055 0.000 0.713 15 K HN 0.235 nan 8.250 nan 0.000 0.439 16 V N 1.941 121.905 119.914 0.083 0.000 2.287 16 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 16 V C 2.361 178.426 176.094 -0.049 0.000 1.053 16 V CA 1.806 64.175 62.300 0.116 0.000 1.027 16 V CB -0.349 31.569 31.823 0.157 0.000 0.646 16 V HN 0.343 nan 8.190 nan 0.000 0.447 17 L N -0.143 121.080 121.223 0.000 0.000 2.083 17 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 17 L C 2.648 179.521 176.870 0.005 0.000 1.083 17 L CA 1.571 56.437 54.840 0.044 0.000 0.752 17 L CB -0.774 41.359 42.059 0.124 0.000 0.899 17 L HN 0.369 nan 8.230 nan 0.000 0.433 18 A N -0.303 122.516 122.820 -0.003 0.000 1.968 18 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 18 A C 2.163 179.716 177.584 -0.051 0.000 1.169 18 A CA 1.244 53.272 52.037 -0.016 0.000 0.638 18 A CB -0.296 18.708 19.000 0.006 0.000 0.812 18 A HN 0.435 nan 8.150 nan 0.000 0.446 19 E N -0.510 119.651 120.200 -0.065 0.000 2.208 19 E HA -0.012 4.338 4.350 -0.001 0.000 0.193 19 E C 0.263 176.729 176.600 -0.222 0.000 0.988 19 E CA 0.066 56.434 56.400 -0.054 0.000 0.828 19 E CB -0.169 29.606 29.700 0.124 0.000 0.763 19 E HN 0.621 nan 8.360 nan 0.000 0.478 20 M N 0.858 120.170 119.600 -0.481 0.000 2.249 20 M HA 0.094 4.574 4.480 -0.001 0.000 0.340 20 M C 0.651 176.808 176.300 -0.238 0.000 1.166 20 M CA 0.184 55.141 55.300 -0.571 0.000 1.115 20 M CB 0.722 33.020 32.600 -0.503 0.000 1.606 20 M HN -0.019 nan 8.290 nan 0.000 0.448 21 G N -0.107 108.600 108.800 -0.155 0.000 3.108 21 G HA2 0.273 4.233 3.960 -0.001 0.000 0.268 21 G HA3 0.273 4.233 3.960 -0.001 0.000 0.268 21 G C -1.279 173.596 174.900 -0.042 0.000 1.361 21 G CA -0.649 44.404 45.100 -0.078 0.000 1.047 21 G HN 0.830 nan 8.290 nan 0.000 0.540 22 H N -0.339 118.644 119.070 -0.145 0.000 3.107 22 H HA 0.273 4.829 4.556 -0.001 0.000 0.301 22 H C 1.517 176.770 175.328 -0.126 0.000 0.981 22 H CA 1.166 57.114 56.048 -0.167 0.000 1.443 22 H CB 0.068 29.696 29.762 -0.223 0.000 1.479 22 H HN 1.003 nan 8.280 nan 0.000 0.564 23 G N 4.340 113.042 108.800 -0.163 0.000 2.234 23 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.235 23 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.235 23 G C 0.112 174.979 174.900 -0.055 0.000 0.997 23 G CA 0.125 45.097 45.100 -0.213 0.000 0.623 23 G HN 0.657 nan 8.290 nan 0.000 0.514 24 D N 1.817 122.209 120.400 -0.014 0.000 2.423 24 D HA 0.418 5.057 4.640 -0.001 0.000 0.238 24 D C 0.628 176.982 176.300 0.090 0.000 1.142 24 D CA 0.682 54.713 54.000 0.051 0.000 0.884 24 D CB 0.604 41.409 40.800 0.008 0.000 1.199 24 D HN 0.604 nan 8.370 nan 0.000 0.438 25 E N 0.685 120.951 120.200 0.109 0.000 2.238 25 E HA 0.608 4.957 4.350 -0.001 0.000 0.267 25 E C -0.472 176.181 176.600 0.088 0.000 0.887 25 E CA -0.745 55.712 56.400 0.095 0.000 0.769 25 E CB 2.742 32.462 29.700 0.033 0.000 1.187 25 E HN 0.318 nan 8.360 nan 0.000 0.416 26 I N 3.015 123.610 120.570 0.041 0.000 2.582 26 I HA 0.436 4.606 4.170 -0.001 0.000 0.292 26 I C -1.460 174.586 176.117 -0.119 0.000 1.066 26 I CA -0.812 60.451 61.300 -0.061 0.000 1.053 26 I CB 1.178 39.096 38.000 -0.137 0.000 1.241 26 I HN 0.525 nan 8.210 nan 0.000 0.421 27 I N 6.925 127.368 120.570 -0.210 0.000 2.377 27 I HA 0.321 4.491 4.170 -0.001 0.000 0.293 27 I C -1.232 174.666 176.117 -0.365 0.000 0.987 27 I CA -0.509 60.681 61.300 -0.183 0.000 1.185 27 I CB 1.527 39.422 38.000 -0.176 0.000 1.341 27 I HN 0.411 nan 8.210 nan 0.000 0.455 28 F N 4.518 124.379 119.950 -0.147 0.000 2.325 28 F HA 0.285 4.811 4.527 -0.000 0.000 0.369 28 F C 0.742 176.441 175.800 -0.168 0.000 1.095 28 F CA -0.503 57.399 58.000 -0.163 0.000 1.082 28 F CB 1.404 40.281 39.000 -0.205 0.000 1.289 28 F HN 0.396 nan 8.300 nan 0.000 0.462 29 S N 0.945 116.587 115.700 -0.097 0.000 2.687 29 S HA 0.581 5.050 4.470 -0.001 0.000 0.283 29 S C -0.461 174.128 174.600 -0.019 0.000 1.170 29 S CA -1.005 57.097 58.200 -0.163 0.000 1.008 29 S CB 1.410 64.409 63.200 -0.335 0.000 1.026 29 S HN 0.512 nan 8.310 nan 0.000 0.541 30 D N 0.431 120.837 120.400 0.010 0.000 2.411 30 D HA 0.498 5.138 4.640 -0.001 0.000 0.251 30 D C 1.168 177.433 176.300 -0.058 0.000 1.201 30 D CA -0.348 53.649 54.000 -0.006 0.000 0.996 30 D CB 0.183 40.989 40.800 0.009 0.000 1.101 30 D HN 0.585 nan 8.370 nan 0.000 0.504 31 A N -0.699 121.985 122.820 -0.228 0.000 2.178 31 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 31 A C 1.372 178.825 177.584 -0.219 0.000 1.157 31 A CA 0.928 52.820 52.037 -0.242 0.000 0.689 31 A CB -0.809 18.016 19.000 -0.292 0.000 0.787 31 A HN 0.626 nan 8.150 nan 0.000 0.465 32 H N -2.633 116.496 119.070 0.098 0.000 2.563 32 H HA 0.152 4.708 4.556 -0.001 0.000 0.264 32 H C 0.092 175.494 175.328 0.125 0.000 0.957 32 H CA -0.533 55.563 56.048 0.080 0.000 1.173 32 H CB -0.271 29.508 29.762 0.030 0.000 1.420 32 H HN 0.494 nan 8.280 nan 0.000 0.551 33 F N 5.244 125.247 119.950 0.087 0.000 2.572 33 F HA 0.117 4.644 4.527 -0.001 0.000 0.370 33 F C -1.544 174.285 175.800 0.048 0.000 1.103 33 F CA -2.248 55.809 58.000 0.094 0.000 1.286 33 F CB 0.920 39.979 39.000 0.098 0.000 1.105 33 F HN -0.095 nan 8.300 nan 0.000 0.583 34 P HA 0.133 nan 4.420 nan 0.000 0.218 34 P C 0.004 177.082 177.300 -0.369 0.000 1.793 34 P CA 0.285 63.136 63.100 -0.416 0.000 0.941 34 P CB 0.141 31.511 31.700 -0.550 0.000 1.919 35 A N 1.295 124.084 122.820 -0.053 0.000 1.908 35 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 35 A C 1.904 179.409 177.584 -0.132 0.000 1.181 35 A CA 1.273 53.337 52.037 0.045 0.000 0.627 35 A CB -1.359 17.647 19.000 0.010 0.000 0.818 35 A HN 0.409 nan 8.150 nan 0.000 0.445 36 H N 0.070 119.134 119.070 -0.010 0.000 2.546 36 H HA -0.008 4.548 4.556 -0.001 0.000 0.277 36 H C 1.906 177.200 175.328 -0.056 0.000 1.004 36 H CA 1.364 57.395 56.048 -0.028 0.000 1.231 36 H CB 0.035 29.781 29.762 -0.026 0.000 1.382 36 H HN 0.682 nan 8.280 nan 0.000 0.580 37 S N -1.024 114.669 115.700 -0.011 0.000 2.539 37 S HA 0.043 4.512 4.470 -0.001 0.000 0.221 37 S C 1.791 176.337 174.600 -0.090 0.000 0.987 37 S CA -0.201 57.965 58.200 -0.056 0.000 0.929 37 S CB 0.226 63.368 63.200 -0.097 0.000 0.832 37 S HN -0.018 nan 8.310 nan 0.000 0.492 38 M N 2.049 121.595 119.600 -0.090 0.000 2.200 38 M HA 0.270 4.749 4.480 -0.001 0.000 0.265 38 M C 1.834 178.107 176.300 -0.045 0.000 1.066 38 M CA 1.726 56.983 55.300 -0.072 0.000 1.127 38 M CB -0.718 31.881 32.600 -0.002 0.000 1.379 38 M HN 0.635 nan 8.290 nan 0.000 0.420 39 G N -1.654 107.124 108.800 -0.037 0.000 3.435 39 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.197 39 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.197 39 G C -1.906 172.964 174.900 -0.050 0.000 1.497 39 G CA -0.215 44.861 45.100 -0.040 0.000 1.043 39 G HN 0.424 nan 8.290 nan 0.000 0.466 40 P HA 0.310 nan 4.420 nan 0.000 0.271 40 P C 0.078 177.330 177.300 -0.080 0.000 1.233 40 P CA -0.056 62.992 63.100 -0.087 0.000 0.789 40 P CB 0.148 31.800 31.700 -0.080 0.000 0.951 41 Q N -0.241 119.497 119.800 -0.104 0.000 2.349 41 Q HA 0.253 4.593 4.340 -0.001 0.000 0.287 41 Q C -0.898 175.061 176.000 -0.069 0.000 1.044 41 Q CA -0.380 55.378 55.803 -0.074 0.000 0.918 41 Q CB 0.180 28.868 28.738 -0.083 0.000 1.242 41 Q HN 0.151 nan 8.270 nan 0.000 0.405 42 V N 4.499 124.379 119.914 -0.057 0.000 2.495 42 V HA 0.467 4.587 4.120 -0.001 0.000 0.298 42 V C -0.166 175.897 176.094 -0.052 0.000 1.031 42 V CA -0.733 61.503 62.300 -0.106 0.000 0.871 42 V CB 1.526 33.187 31.823 -0.270 0.000 0.988 42 V HN 0.733 nan 8.190 nan 0.000 0.432 43 I N 4.978 125.503 120.570 -0.074 0.000 2.406 43 I HA 0.518 4.688 4.170 -0.001 0.000 0.290 43 I C 0.152 176.246 176.117 -0.038 0.000 0.999 43 I CA -0.593 60.684 61.300 -0.039 0.000 1.124 43 I CB 1.579 39.548 38.000 -0.052 0.000 1.289 43 I HN 0.462 nan 8.210 nan 0.000 0.441 44 R N 4.669 125.174 120.500 0.008 0.000 2.404 44 R HA 0.693 5.033 4.340 -0.001 0.000 0.291 44 R C -0.167 176.143 176.300 0.017 0.000 1.025 44 R CA -0.531 55.582 56.100 0.022 0.000 0.991 44 R CB 1.612 31.952 30.300 0.066 0.000 1.053 44 R HN 0.736 nan 8.270 nan 0.000 0.479 45 A N 2.935 125.766 122.820 0.018 0.000 3.176 45 A HA 0.143 4.463 4.320 -0.001 0.000 0.265 45 A C -0.634 176.964 177.584 0.023 0.000 0.936 45 A CA -0.660 51.392 52.037 0.024 0.000 1.033 45 A CB 0.209 19.231 19.000 0.036 0.000 1.158 45 A HN 0.635 nan 8.150 nan 0.000 0.485 46 D N 0.499 120.913 120.400 0.023 0.000 2.488 46 D HA 0.314 4.953 4.640 -0.001 0.000 0.238 46 D C 1.393 177.702 176.300 0.016 0.000 1.138 46 D CA 2.245 56.256 54.000 0.019 0.000 0.873 46 D CB 0.923 41.737 40.800 0.023 0.000 1.183 46 D HN 0.891 nan 8.370 nan 0.000 0.458 47 G N 1.616 110.423 108.800 0.012 0.000 2.199 47 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.254 47 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.254 47 G C 0.301 175.208 174.900 0.012 0.000 0.982 47 G CA -0.064 45.043 45.100 0.012 0.000 0.632 47 G HN 0.458 nan 8.290 nan 0.000 0.529 48 L N 0.741 121.973 121.223 0.014 0.000 2.334 48 L HA 0.662 5.002 4.340 -0.001 0.000 0.275 48 L C 0.832 177.709 176.870 0.013 0.000 1.036 48 L CA -1.074 53.774 54.840 0.013 0.000 0.807 48 L CB 1.515 43.584 42.059 0.016 0.000 1.231 48 L HN 0.001 nan 8.230 nan 0.000 0.438 49 L N 1.666 122.894 121.223 0.007 0.000 2.375 49 L HA 0.202 4.541 4.340 -0.001 0.000 0.271 49 L C 1.278 178.130 176.870 -0.029 0.000 1.107 49 L CA -0.443 54.405 54.840 0.014 0.000 0.806 49 L CB 1.780 43.856 42.059 0.028 0.000 1.146 49 L HN 0.424 nan 8.230 nan 0.000 0.447 50 V N 1.227 121.117 119.914 -0.040 0.000 2.332 50 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 50 V C 2.382 178.252 176.094 -0.375 0.000 1.055 50 V CA 2.342 64.506 62.300 -0.227 0.000 1.038 50 V CB -0.430 31.170 31.823 -0.372 0.000 0.651 50 V HN 1.071 nan 8.190 nan 0.000 0.450 51 S N -0.396 115.170 115.700 -0.223 0.000 2.399 51 S HA -0.250 4.220 4.470 -0.001 0.000 0.231 51 S C 1.639 176.154 174.600 -0.142 0.000 1.022 51 S CA 1.631 59.735 58.200 -0.160 0.000 0.983 51 S CB -0.510 62.733 63.200 0.071 0.000 0.803 51 S HN 0.622 nan 8.310 nan 0.000 0.480 52 D N 1.142 121.483 120.400 -0.100 0.000 2.224 52 D HA 0.053 4.693 4.640 -0.001 0.000 0.205 52 D C 1.880 178.109 176.300 -0.118 0.000 0.965 52 D CA 0.520 54.472 54.000 -0.080 0.000 0.852 52 D CB -0.093 40.684 40.800 -0.039 0.000 0.947 52 D HN 0.298 nan 8.370 nan 0.000 0.494 53 L N 0.284 121.400 121.223 -0.178 0.000 2.095 53 L HA -0.065 4.275 4.340 -0.001 0.000 0.204 53 L C 2.310 178.961 176.870 -0.366 0.000 1.080 53 L CA 0.690 55.398 54.840 -0.219 0.000 0.759 53 L CB -0.927 41.015 42.059 -0.196 0.000 0.914 53 L HN 0.061 nan 8.230 nan 0.000 0.439 54 L N -0.272 120.648 121.223 -0.505 0.000 2.042 54 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 54 L C 2.628 179.340 176.870 -0.263 0.000 1.076 54 L CA 1.560 56.104 54.840 -0.495 0.000 0.749 54 L CB -1.003 40.765 42.059 -0.484 0.000 0.893 54 L HN 0.354 nan 8.230 nan 0.000 0.432 55 Q N -1.302 118.388 119.800 -0.184 0.000 2.224 55 Q HA -0.133 4.206 4.340 -0.001 0.000 0.203 55 Q C 2.105 178.057 176.000 -0.081 0.000 0.970 55 Q CA 1.262 57.003 55.803 -0.104 0.000 0.865 55 Q CB 0.072 28.766 28.738 -0.073 0.000 0.922 55 Q HN 0.552 nan 8.270 nan 0.000 0.445 56 A N -0.274 122.489 122.820 -0.095 0.000 1.975 56 A HA -0.047 4.272 4.320 -0.001 0.000 0.215 56 A C 1.651 179.207 177.584 -0.047 0.000 1.170 56 A CA 0.645 52.648 52.037 -0.058 0.000 0.656 56 A CB 0.016 18.987 19.000 -0.049 0.000 0.821 56 A HN 0.309 nan 8.150 nan 0.000 0.449 57 I N -0.947 119.572 120.570 -0.086 0.000 2.703 57 I HA 0.018 4.188 4.170 -0.001 0.000 0.259 57 I C 1.962 178.081 176.117 0.004 0.000 1.151 57 I CA 0.216 61.486 61.300 -0.049 0.000 1.470 57 I CB -0.286 37.638 38.000 -0.127 0.000 1.112 57 I HN 0.271 nan 8.210 nan 0.000 0.437 58 I N 2.479 123.029 120.570 -0.034 0.000 2.248 58 I HA -0.197 3.973 4.170 -0.001 0.000 0.248 58 I C -0.571 175.581 176.117 0.058 0.000 1.107 58 I CA 1.949 63.266 61.300 0.028 0.000 1.373 58 I CB -1.116 36.876 38.000 -0.014 0.000 1.055 58 I HN 0.175 nan 8.210 nan 0.000 0.418 59 P HA -0.075 nan 4.420 nan 0.000 0.234 59 P C 1.061 178.386 177.300 0.041 0.000 1.167 59 P CA 1.196 64.313 63.100 0.029 0.000 0.763 59 P CB 0.144 31.852 31.700 0.013 0.000 0.835 60 L N -3.374 117.892 121.223 0.072 0.000 2.717 60 L HA 0.353 4.693 4.340 -0.001 0.000 0.239 60 L C 0.831 177.770 176.870 0.116 0.000 1.086 60 L CA 0.167 55.052 54.840 0.075 0.000 0.897 60 L CB -0.811 41.295 42.059 0.078 0.000 1.214 60 L HN -0.194 nan 8.230 nan 0.000 0.508 61 F N 1.735 121.676 119.950 -0.016 0.000 2.391 61 F HA 0.515 5.041 4.527 -0.001 0.000 0.359 61 F C 0.583 176.378 175.800 -0.009 0.000 1.122 61 F CA -0.877 57.115 58.000 -0.012 0.000 1.120 61 F CB 0.745 39.743 39.000 -0.004 0.000 1.142 61 F HN -0.113 nan 8.300 nan 0.000 0.483 62 E N 5.794 125.783 120.200 -0.351 0.000 2.229 62 E HA 0.300 4.650 4.350 -0.001 0.000 0.283 62 E C -1.113 175.322 176.600 -0.276 0.000 1.030 62 E CA -0.171 56.094 56.400 -0.225 0.000 0.836 62 E CB 0.627 30.201 29.700 -0.209 0.000 1.068 62 E HN 0.674 nan 8.360 nan 0.000 0.401 63 L N 3.565 124.775 121.223 -0.021 0.000 2.349 63 L HA 0.198 4.538 4.340 -0.001 0.000 0.275 63 L C 0.444 177.346 176.870 0.052 0.000 1.115 63 L CA -0.558 54.328 54.840 0.077 0.000 0.820 63 L CB 0.741 42.884 42.059 0.140 0.000 1.135 63 L HN 0.599 nan 8.230 nan 0.000 0.445 64 D N 0.951 121.414 120.400 0.104 0.000 2.455 64 D HA -0.016 4.624 4.640 -0.001 0.000 0.241 64 D C 0.757 177.168 176.300 0.185 0.000 1.138 64 D CA 0.207 54.318 54.000 0.184 0.000 0.877 64 D CB 1.141 42.075 40.800 0.223 0.000 1.187 64 D HN 0.532 nan 8.370 nan 0.000 0.451 65 S N 2.392 118.234 115.700 0.236 0.000 2.559 65 S HA 0.010 4.480 4.470 -0.001 0.000 0.226 65 S C 1.197 175.848 174.600 0.086 0.000 1.000 65 S CA -0.311 57.951 58.200 0.104 0.000 0.948 65 S CB -0.227 62.969 63.200 -0.007 0.000 0.870 65 S HN 0.480 nan 8.310 nan 0.000 0.497 66 Y N 2.655 123.022 120.300 0.112 0.000 2.544 66 Y HA 0.628 5.178 4.550 -0.000 0.000 0.286 66 Y C 1.163 177.104 175.900 0.067 0.000 1.141 66 Y CA -0.055 58.111 58.100 0.110 0.000 1.299 66 Y CB 0.024 38.607 38.460 0.205 0.000 1.030 66 Y HN 0.556 nan 8.280 nan 0.000 0.543 67 A N -0.536 122.409 122.820 0.207 0.000 2.601 67 A HA 0.491 4.811 4.320 -0.001 0.000 0.291 67 A C -2.859 174.786 177.584 0.102 0.000 1.075 67 A CA -1.554 50.556 52.037 0.121 0.000 0.671 67 A CB 0.450 19.507 19.000 0.096 0.000 1.277 67 A HN -0.176 nan 8.150 nan 0.000 0.417 68 P HA 0.105 nan 4.420 nan 0.000 0.258 68 P C -2.078 175.275 177.300 0.089 0.000 1.187 68 P CA -0.262 62.883 63.100 0.076 0.000 0.767 68 P CB 0.408 32.148 31.700 0.065 0.000 0.770 69 P HA 0.063 nan 4.420 nan 0.000 0.240 69 P C 0.067 177.441 177.300 0.124 0.000 1.190 69 P CA 0.738 63.912 63.100 0.124 0.000 0.781 69 P CB 0.698 32.479 31.700 0.135 0.000 0.931 70 L N 0.228 121.515 121.223 0.107 0.000 2.372 70 L HA 0.461 4.801 4.340 -0.001 0.000 0.274 70 L C -0.661 176.283 176.870 0.123 0.000 0.988 70 L CA -0.927 53.980 54.840 0.112 0.000 0.833 70 L CB 2.704 44.824 42.059 0.102 0.000 1.236 70 L HN -0.378 nan 8.230 nan 0.000 0.410 71 V N 4.072 124.078 119.914 0.154 0.000 2.531 71 V HA 0.552 4.671 4.120 -0.001 0.000 0.301 71 V C 0.001 176.303 176.094 0.346 0.000 1.034 71 V CA -0.335 62.089 62.300 0.207 0.000 0.865 71 V CB 2.041 33.961 31.823 0.163 0.000 0.995 71 V HN 0.737 nan 8.190 nan 0.000 0.424 72 M N 3.798 123.568 119.600 0.284 0.000 2.761 72 M HA 0.604 5.084 4.480 -0.001 0.000 0.305 72 M C -0.520 175.822 176.300 0.069 0.000 1.235 72 M CA -0.676 54.741 55.300 0.196 0.000 0.850 72 M CB 2.424 35.090 32.600 0.111 0.000 1.744 72 M HN 0.584 nan 8.290 nan 0.000 0.480 73 M N 1.670 121.129 119.600 -0.236 0.000 2.146 73 M HA 0.490 4.970 4.480 -0.001 0.000 0.357 73 M C -0.468 175.796 176.300 -0.061 0.000 1.261 73 M CA -0.400 54.746 55.300 -0.257 0.000 1.106 73 M CB 1.004 33.296 32.600 -0.514 0.000 1.612 73 M HN 0.801 nan 8.290 nan 0.000 0.470 74 A N 4.242 127.036 122.820 -0.044 0.000 2.425 74 A HA 0.612 4.931 4.320 -0.001 0.000 0.249 74 A C 0.185 177.636 177.584 -0.222 0.000 1.084 74 A CA -0.254 51.719 52.037 -0.108 0.000 0.781 74 A CB 0.095 19.068 19.000 -0.045 0.000 1.019 74 A HN 1.009 nan 8.150 nan 0.000 0.490 75 A N 1.495 124.019 122.820 -0.493 0.000 2.483 75 A HA 0.460 4.779 4.320 -0.001 0.000 0.238 75 A C 0.677 178.123 177.584 -0.230 0.000 1.070 75 A CA 0.310 51.859 52.037 -0.813 0.000 0.770 75 A CB -0.397 18.177 19.000 -0.710 0.000 1.008 75 A HN 2.092 nan 8.150 nan 0.000 0.497 76 V N 0.730 120.641 119.914 -0.006 0.000 2.904 76 V HA 0.439 4.558 4.120 -0.001 0.000 0.305 76 V C 0.459 176.568 176.094 0.024 0.000 1.067 76 V CA -0.524 61.816 62.300 0.067 0.000 1.044 76 V CB 0.794 32.707 31.823 0.150 0.000 1.050 76 V HN 1.046 nan 8.190 nan 0.000 0.475 77 E N 2.058 122.271 120.200 0.021 0.000 3.072 77 E HA 0.229 4.579 4.350 -0.001 0.000 0.241 77 E C 1.022 177.631 176.600 0.014 0.000 0.962 77 E CA 0.524 56.929 56.400 0.009 0.000 0.955 77 E CB -0.782 28.926 29.700 0.013 0.000 0.899 77 E HN 1.784 nan 8.360 nan 0.000 0.547 78 G N 3.209 112.009 108.800 0.000 0.000 2.254 78 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.225 78 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.225 78 G C -0.128 174.776 174.900 0.006 0.000 1.003 78 G CA 0.065 45.168 45.100 0.005 0.000 0.622 78 G HN 0.633 nan 8.290 nan 0.000 0.507 79 D N 1.285 121.689 120.400 0.007 0.000 2.283 79 D HA 0.583 5.223 4.640 -0.001 0.000 0.248 79 D C 0.078 176.341 176.300 -0.061 0.000 1.072 79 D CA 0.549 54.556 54.000 0.012 0.000 0.929 79 D CB 1.328 42.189 40.800 0.101 0.000 1.182 79 D HN 0.108 nan 8.370 nan 0.000 0.433 80 T N 1.632 116.163 114.554 -0.037 0.000 2.797 80 T HA 0.485 4.834 4.350 -0.001 0.000 0.279 80 T C 0.118 174.773 174.700 -0.075 0.000 0.991 80 T CA -0.767 61.295 62.100 -0.063 0.000 0.979 80 T CB 0.790 69.641 68.868 -0.028 0.000 0.943 80 T HN 0.176 nan 8.240 nan 0.000 0.444 81 L N 0.655 121.800 121.223 -0.131 0.000 2.307 81 L HA 0.715 5.055 4.340 -0.001 0.000 0.282 81 L C -0.186 176.649 176.870 -0.058 0.000 1.051 81 L CA -1.098 53.673 54.840 -0.114 0.000 0.804 81 L CB 0.723 42.651 42.059 -0.219 0.000 1.197 81 L HN 0.361 nan 8.230 nan 0.000 0.431 82 D N 4.840 125.226 120.400 -0.023 0.000 2.338 82 D HA 0.160 4.799 4.640 -0.001 0.000 0.255 82 D C -1.284 174.980 176.300 -0.061 0.000 1.237 82 D CA -2.066 51.916 54.000 -0.030 0.000 0.883 82 D CB 1.292 42.086 40.800 -0.011 0.000 1.087 82 D HN 0.451 nan 8.370 nan 0.000 0.485 83 P HA -0.153 nan 4.420 nan 0.000 0.228 83 P C 0.995 178.250 177.300 -0.076 0.000 1.151 83 P CA 0.457 63.517 63.100 -0.066 0.000 0.770 83 P CB 0.487 32.159 31.700 -0.048 0.000 0.786 84 E N 0.724 120.883 120.200 -0.069 0.000 2.150 84 E HA -0.083 4.267 4.350 -0.001 0.000 0.193 84 E C 1.834 178.362 176.600 -0.119 0.000 0.985 84 E CA 0.718 57.078 56.400 -0.068 0.000 0.814 84 E CB -0.476 29.198 29.700 -0.042 0.000 0.752 84 E HN 0.052 nan 8.360 nan 0.000 0.466 85 V N 1.472 121.273 119.914 -0.188 0.000 2.216 85 V HA -0.246 3.874 4.120 -0.001 0.000 0.243 85 V C 2.617 178.360 176.094 -0.584 0.000 1.044 85 V CA 2.286 64.343 62.300 -0.405 0.000 0.995 85 V CB -0.744 30.830 31.823 -0.416 0.000 0.633 85 V HN 0.349 nan 8.190 nan 0.000 0.446 86 E N 0.064 120.015 120.200 -0.415 0.000 2.209 86 E HA -0.291 4.059 4.350 -0.001 0.000 0.196 86 E C 2.405 178.940 176.600 -0.108 0.000 0.993 86 E CA 1.398 57.643 56.400 -0.259 0.000 0.819 86 E CB -0.094 29.530 29.700 -0.126 0.000 0.745 86 E HN 0.437 nan 8.360 nan 0.000 0.477 87 R N 0.627 121.067 120.500 -0.101 0.000 2.066 87 R HA -0.144 4.195 4.340 -0.001 0.000 0.232 87 R C 2.590 178.891 176.300 0.001 0.000 1.131 87 R CA 1.877 57.955 56.100 -0.037 0.000 0.955 87 R CB -0.190 30.088 30.300 -0.038 0.000 0.851 87 R HN 0.191 nan 8.270 nan 0.000 0.432 88 R N -1.259 119.241 120.500 0.001 0.000 2.236 88 R HA -0.067 4.273 4.340 -0.001 0.000 0.208 88 R C 1.333 177.752 176.300 0.199 0.000 1.036 88 R CA 0.764 56.910 56.100 0.076 0.000 1.001 88 R CB -0.292 30.052 30.300 0.074 0.000 0.896 88 R HN 0.216 nan 8.270 nan 0.000 0.464 89 Y N 1.890 122.174 120.300 -0.027 0.000 2.184 89 Y HA 0.081 4.631 4.550 -0.000 0.000 0.290 89 Y C 2.354 178.231 175.900 -0.038 0.000 1.129 89 Y CA 0.567 58.642 58.100 -0.042 0.000 1.144 89 Y CB -0.418 38.022 38.460 -0.034 0.000 0.995 89 Y HN -0.009 nan 8.280 nan 0.000 0.513 90 R N -0.031 120.559 120.500 0.150 0.000 2.096 90 R HA -0.190 4.150 4.340 -0.001 0.000 0.235 90 R C 2.011 178.339 176.300 0.046 0.000 1.127 90 R CA 1.475 57.621 56.100 0.076 0.000 0.968 90 R CB -0.430 29.901 30.300 0.052 0.000 0.861 90 R HN 0.302 nan 8.270 nan 0.000 0.440 91 N N 0.784 119.512 118.700 0.046 0.000 2.084 91 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 91 N C 1.660 177.179 175.510 0.015 0.000 1.030 91 N CA 1.704 54.770 53.050 0.027 0.000 0.849 91 N CB -0.137 38.366 38.487 0.026 0.000 1.012 91 N HN 0.206 nan 8.380 nan 0.000 0.423 92 A N 0.387 123.216 122.820 0.014 0.000 1.933 92 A HA -0.048 4.272 4.320 -0.001 0.000 0.218 92 A C 2.207 179.768 177.584 -0.038 0.000 1.175 92 A CA 1.063 53.086 52.037 -0.022 0.000 0.628 92 A CB -0.793 18.176 19.000 -0.052 0.000 0.814 92 A HN 0.397 nan 8.150 nan 0.000 0.444 93 L N -0.309 120.897 121.223 -0.028 0.000 2.376 93 L HA -0.022 4.318 4.340 -0.001 0.000 0.219 93 L C 1.373 178.242 176.870 -0.002 0.000 1.133 93 L CA 0.718 55.543 54.840 -0.025 0.000 0.816 93 L CB -0.041 42.012 42.059 -0.010 0.000 0.933 93 L HN 0.210 nan 8.230 nan 0.000 0.449 94 S N -0.033 115.669 115.700 0.003 0.000 2.618 94 S HA 0.121 4.591 4.470 -0.001 0.000 0.242 94 S C 1.550 176.151 174.600 0.002 0.000 0.972 94 S CA -0.204 58.001 58.200 0.007 0.000 1.004 94 S CB 0.103 63.310 63.200 0.011 0.000 0.778 94 S HN 0.311 nan 8.310 nan 0.000 0.459 95 L N 0.904 122.125 121.223 -0.003 0.000 2.013 95 L HA -0.280 4.060 4.340 -0.001 0.000 0.212 95 L C 1.969 178.839 176.870 -0.001 0.000 1.073 95 L CA 1.840 56.677 54.840 -0.005 0.000 0.753 95 L CB -0.005 42.047 42.059 -0.011 0.000 0.890 95 L HN 0.370 nan 8.230 nan 0.000 0.432 96 Q N -1.251 118.550 119.800 0.002 0.000 2.442 96 Q HA 0.365 4.705 4.340 -0.001 0.000 0.228 96 Q C -0.102 175.900 176.000 0.003 0.000 0.902 96 Q CA 0.476 56.281 55.803 0.003 0.000 0.933 96 Q CB 0.850 29.590 28.738 0.004 0.000 1.071 96 Q HN 0.485 nan 8.270 nan 0.000 0.562 97 A N 1.407 124.231 122.820 0.006 0.000 2.520 97 A HA 0.573 4.892 4.320 -0.001 0.000 0.298 97 A C -2.701 174.889 177.584 0.010 0.000 1.051 97 A CA -1.657 50.384 52.037 0.006 0.000 0.690 97 A CB 0.785 19.788 19.000 0.006 0.000 1.281 97 A HN -0.099 nan 8.150 nan 0.000 0.402 98 P HA 0.179 nan 4.420 nan 0.000 0.264 98 P C 0.335 177.646 177.300 0.017 0.000 1.179 98 P CA 0.282 63.389 63.100 0.012 0.000 0.763 98 P CB 0.088 31.794 31.700 0.010 0.000 0.806 99 C N 3.389 122.702 119.300 0.022 0.000 2.398 99 C HA 0.646 5.106 4.460 -0.001 0.000 0.364 99 C C -2.054 172.956 174.990 0.033 0.000 1.219 99 C CA -1.920 57.116 59.018 0.030 0.000 2.312 99 C CB -0.138 27.622 27.740 0.034 0.000 2.428 99 C HN 0.432 nan 8.230 nan 0.000 0.564 100 P HA 0.210 nan 4.420 nan 0.000 0.271 100 P C -0.552 176.773 177.300 0.042 0.000 1.238 100 P CA 0.193 63.316 63.100 0.039 0.000 0.794 100 P CB 0.338 32.067 31.700 0.049 0.000 0.959 101 D N -0.214 120.209 120.400 0.038 0.000 2.362 101 D HA 0.206 4.845 4.640 -0.001 0.000 0.242 101 D C 0.122 176.452 176.300 0.050 0.000 1.132 101 D CA 0.288 54.310 54.000 0.038 0.000 0.907 101 D CB 0.158 40.976 40.800 0.030 0.000 1.195 101 D HN 0.144 nan 8.370 nan 0.000 0.429 102 I N 2.236 122.837 120.570 0.052 0.000 2.392 102 I HA 0.315 4.485 4.170 -0.001 0.000 0.295 102 I C 0.200 176.354 176.117 0.061 0.000 0.985 102 I CA -0.658 60.682 61.300 0.067 0.000 1.221 102 I CB 1.104 39.150 38.000 0.076 0.000 1.366 102 I HN 0.095 nan 8.210 nan 0.000 0.467 103 I N 5.482 126.097 120.570 0.075 0.000 2.707 103 I HA 0.472 4.641 4.170 -0.001 0.000 0.309 103 I C -0.124 176.044 176.117 0.086 0.000 1.001 103 I CA -0.953 60.389 61.300 0.070 0.000 1.129 103 I CB 1.319 39.362 38.000 0.071 0.000 1.308 103 I HN 0.400 nan 8.210 nan 0.000 0.466 104 R N 5.083 125.624 120.500 0.069 0.000 2.494 104 R HA 0.667 5.007 4.340 -0.001 0.000 0.305 104 R C -0.911 175.442 176.300 0.087 0.000 0.959 104 R CA -0.687 55.456 56.100 0.071 0.000 0.864 104 R CB 2.297 32.609 30.300 0.020 0.000 1.159 104 R HN 0.662 nan 8.270 nan 0.000 0.446 105 I N -1.133 119.517 120.570 0.133 0.000 2.892 105 I HA 0.464 4.634 4.170 -0.001 0.000 0.306 105 I C -0.085 176.112 176.117 0.134 0.000 1.078 105 I CA -1.244 60.142 61.300 0.142 0.000 1.032 105 I CB 2.061 40.170 38.000 0.182 0.000 1.229 105 I HN 0.322 nan 8.210 nan 0.000 0.435 106 N N 2.794 121.569 118.700 0.124 0.000 2.353 106 N HA -0.044 4.695 4.740 -0.001 0.000 0.248 106 N C 1.067 176.653 175.510 0.126 0.000 1.240 106 N CA 0.347 53.468 53.050 0.118 0.000 0.862 106 N CB 0.886 39.460 38.487 0.145 0.000 1.086 106 N HN 0.779 nan 8.380 nan 0.000 0.453 107 R N 2.787 123.323 120.500 0.060 0.000 2.117 107 R HA -0.215 4.125 4.340 -0.001 0.000 0.243 107 R C 1.758 177.965 176.300 -0.155 0.000 1.143 107 R CA 1.646 57.686 56.100 -0.101 0.000 0.968 107 R CB -0.418 29.822 30.300 -0.099 0.000 0.863 107 R HN 0.768 nan 8.270 nan 0.000 0.444 108 F N 0.714 120.638 119.950 -0.043 0.000 2.146 108 F HA -0.036 4.491 4.527 -0.001 0.000 0.298 108 F C 2.045 177.910 175.800 0.110 0.000 1.096 108 F CA 1.503 59.545 58.000 0.069 0.000 1.275 108 F CB -0.377 38.674 39.000 0.086 0.000 1.008 108 F HN 0.076 nan 8.300 nan 0.000 0.480 109 A N -0.508 122.406 122.820 0.155 0.000 2.066 109 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 109 A C 2.046 179.640 177.584 0.017 0.000 1.157 109 A CA 1.098 53.165 52.037 0.050 0.000 0.670 109 A CB -1.460 17.650 19.000 0.184 0.000 0.804 109 A HN 0.554 nan 8.150 nan 0.000 0.453 110 F N -0.858 119.051 119.950 -0.069 0.000 2.128 110 F HA -0.102 4.425 4.527 -0.000 0.000 0.295 110 F C 2.142 177.991 175.800 0.082 0.000 1.100 110 F CA 1.575 59.565 58.000 -0.017 0.000 1.260 110 F CB -0.281 38.687 39.000 -0.053 0.000 1.009 110 F HN 0.359 nan 8.300 nan 0.000 0.476 111 Y N 0.160 120.582 120.300 0.203 0.000 2.181 111 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 111 Y C 2.453 178.281 175.900 -0.121 0.000 1.146 111 Y CA 0.592 58.732 58.100 0.065 0.000 1.164 111 Y CB -0.258 38.182 38.460 -0.032 0.000 0.982 111 Y HN -0.008 nan 8.280 nan 0.000 0.515 112 E N 0.333 120.458 120.200 -0.126 0.000 2.153 112 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 112 E C 2.006 178.539 176.600 -0.112 0.000 0.988 112 E CA 0.937 57.209 56.400 -0.212 0.000 0.811 112 E CB -0.270 29.199 29.700 -0.385 0.000 0.746 112 E HN 0.451 nan 8.360 nan 0.000 0.466 113 R N 0.281 120.711 120.500 -0.117 0.000 2.127 113 R HA 0.063 4.403 4.340 -0.001 0.000 0.217 113 R C 2.159 178.377 176.300 -0.136 0.000 1.074 113 R CA 0.948 56.963 56.100 -0.143 0.000 0.991 113 R CB -0.037 30.127 30.300 -0.227 0.000 0.895 113 R HN 0.103 nan 8.270 nan 0.000 0.450 114 A N 0.607 123.371 122.820 -0.094 0.000 2.015 114 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 114 A C 1.850 179.445 177.584 0.018 0.000 1.163 114 A CA 1.071 53.113 52.037 0.008 0.000 0.646 114 A CB -0.295 18.895 19.000 0.318 0.000 0.806 114 A HN 0.444 nan 8.150 nan 0.000 0.448 115 Q N -0.580 119.218 119.800 -0.003 0.000 2.364 115 Q HA -0.083 4.257 4.340 -0.001 0.000 0.207 115 Q C 1.147 177.125 176.000 -0.036 0.000 0.970 115 Q CA 1.209 56.997 55.803 -0.025 0.000 0.888 115 Q CB -0.043 28.671 28.738 -0.041 0.000 0.951 115 Q HN 0.641 nan 8.270 nan 0.000 0.469 116 K N -0.510 119.867 120.400 -0.040 0.000 2.358 116 K HA 0.263 4.583 4.320 -0.001 0.000 0.200 116 K C 0.209 176.794 176.600 -0.025 0.000 1.030 116 K CA -0.173 56.092 56.287 -0.036 0.000 1.097 116 K CB 0.939 33.418 32.500 -0.036 0.000 0.862 116 K HN -0.001 nan 8.250 nan 0.000 0.534 117 A N 0.780 123.585 122.820 -0.025 0.000 2.406 117 A HA 0.045 4.365 4.320 -0.001 0.000 0.243 117 A C 0.648 178.254 177.584 0.037 0.000 1.082 117 A CA -0.187 51.853 52.037 0.006 0.000 0.786 117 A CB 0.001 18.988 19.000 -0.022 0.000 1.029 117 A HN 0.310 nan 8.150 nan 0.000 0.495 118 F N 1.151 121.074 119.950 -0.045 0.000 2.186 118 F HA 0.302 4.828 4.527 -0.000 0.000 0.299 118 F C 1.022 176.791 175.800 -0.053 0.000 1.090 118 F CA 1.580 59.559 58.000 -0.035 0.000 1.307 118 F CB 0.012 39.005 39.000 -0.012 0.000 1.019 118 F HN 0.774 nan 8.300 nan 0.000 0.489 119 A N -0.467 122.454 122.820 0.168 0.000 2.610 119 A HA 0.634 4.953 4.320 -0.001 0.000 0.291 119 A C -1.517 176.023 177.584 -0.074 0.000 1.086 119 A CA -0.628 51.432 52.037 0.039 0.000 0.677 119 A CB 0.784 19.864 19.000 0.134 0.000 1.278 119 A HN 0.054 nan 8.150 nan 0.000 0.414 120 I N 0.970 121.468 120.570 -0.121 0.000 2.478 120 I HA 0.422 4.592 4.170 -0.001 0.000 0.287 120 I C -1.056 174.924 176.117 -0.227 0.000 1.042 120 I CA -0.898 60.298 61.300 -0.173 0.000 1.067 120 I CB 2.120 40.076 38.000 -0.073 0.000 1.233 120 I HN 0.299 nan 8.210 nan 0.000 0.431 121 V N 7.184 126.885 119.914 -0.356 0.000 2.311 121 V HA 0.349 4.469 4.120 -0.001 0.000 0.275 121 V C 0.011 175.998 176.094 -0.179 0.000 1.022 121 V CA -0.507 61.605 62.300 -0.313 0.000 0.830 121 V CB 1.697 33.188 31.823 -0.553 0.000 1.012 121 V HN 0.548 nan 8.190 nan 0.000 0.452 122 I N 6.143 126.655 120.570 -0.097 0.000 2.337 122 I HA 0.445 4.615 4.170 -0.001 0.000 0.291 122 I C 0.935 177.050 176.117 -0.002 0.000 1.046 122 I CA 0.359 61.640 61.300 -0.032 0.000 1.324 122 I CB 1.098 39.092 38.000 -0.009 0.000 1.409 122 I HN 0.823 nan 8.210 nan 0.000 0.494 123 T N 2.465 117.026 114.554 0.011 0.000 2.892 123 T HA 0.458 4.807 4.350 -0.001 0.000 0.280 123 T C 0.991 175.689 174.700 -0.003 0.000 1.004 123 T CA -0.208 61.904 62.100 0.020 0.000 0.950 123 T CB 1.311 70.204 68.868 0.041 0.000 1.309 123 T HN 0.599 nan 8.240 nan 0.000 0.592 124 G N -0.528 108.272 108.800 0.001 0.000 3.141 124 G HA2 0.151 4.111 3.960 -0.001 0.000 0.218 124 G HA3 0.151 4.111 3.960 -0.001 0.000 0.218 124 G C 0.365 175.252 174.900 -0.022 0.000 1.170 124 G CA -0.310 44.782 45.100 -0.013 0.000 0.769 124 G HN 0.675 nan 8.290 nan 0.000 0.546 125 E N 0.700 120.894 120.200 -0.010 0.000 2.493 125 E HA 0.067 4.417 4.350 -0.001 0.000 0.255 125 E C 0.738 177.302 176.600 -0.059 0.000 0.999 125 E CA 0.096 56.502 56.400 0.011 0.000 0.934 125 E CB 0.769 30.512 29.700 0.070 0.000 0.940 125 E HN 0.227 nan 8.360 nan 0.000 0.473 126 R N 1.292 121.789 120.500 -0.006 0.000 2.290 126 R HA 0.140 4.480 4.340 -0.001 0.000 0.197 126 R C 0.544 176.972 176.300 0.213 0.000 0.913 126 R CA -0.024 56.095 56.100 0.031 0.000 1.040 126 R CB 0.524 30.872 30.300 0.080 0.000 0.992 126 R HN 0.373 nan 8.270 nan 0.000 0.500 127 A N 1.901 124.800 122.820 0.131 0.000 2.407 127 A HA 0.191 4.510 4.320 -0.001 0.000 0.248 127 A C 0.048 177.735 177.584 0.173 0.000 1.082 127 A CA -0.095 52.023 52.037 0.136 0.000 0.785 127 A CB 0.426 19.471 19.000 0.075 0.000 1.020 127 A HN 0.068 nan 8.150 nan 0.000 0.489 128 K N 0.194 120.676 120.400 0.136 0.000 2.258 128 K HA 0.284 4.604 4.320 -0.001 0.000 0.264 128 K C -0.924 175.721 176.600 0.076 0.000 1.007 128 K CA -0.002 56.298 56.287 0.023 0.000 0.941 128 K CB 0.128 32.598 32.500 -0.050 0.000 0.966 128 K HN 0.613 nan 8.250 nan 0.000 0.480 129 Y N -1.074 119.256 120.300 0.050 0.000 3.305 129 Y HA -0.224 4.326 4.550 -0.000 0.000 0.212 129 Y C 1.058 176.943 175.900 -0.026 0.000 1.248 129 Y CA 0.399 58.483 58.100 -0.026 0.000 1.359 129 Y CB -1.883 36.541 38.460 -0.061 0.000 1.407 129 Y HN 0.954 nan 8.280 nan 0.000 0.572 130 G N -0.214 108.644 108.800 0.097 0.000 3.337 130 G HA2 0.074 4.034 3.960 -0.001 0.000 0.246 130 G HA3 0.074 4.034 3.960 -0.001 0.000 0.246 130 G C 0.334 175.370 174.900 0.227 0.000 1.131 130 G CA -0.344 44.855 45.100 0.165 0.000 0.773 130 G HN 0.281 nan 8.290 nan 0.000 0.544 131 N N 0.769 119.509 118.700 0.067 0.000 2.499 131 N HA 0.414 5.154 4.740 -0.001 0.000 0.281 131 N C -1.117 174.461 175.510 0.112 0.000 1.098 131 N CA -0.068 52.969 53.050 -0.021 0.000 0.979 131 N CB 2.521 40.819 38.487 -0.316 0.000 1.121 131 N HN 0.155 nan 8.380 nan 0.000 0.466 132 I N 1.693 122.381 120.570 0.196 0.000 2.607 132 I HA 0.334 4.504 4.170 -0.001 0.000 0.290 132 I C -1.459 174.807 176.117 0.248 0.000 1.129 132 I CA -0.844 60.608 61.300 0.254 0.000 1.042 132 I CB 2.092 40.202 38.000 0.183 0.000 1.242 132 I HN 0.349 nan 8.210 nan 0.000 0.421 133 L N 7.548 128.923 121.223 0.253 0.000 2.309 133 L HA 0.612 4.951 4.340 -0.001 0.000 0.282 133 L C -1.735 175.202 176.870 0.112 0.000 1.036 133 L CA -0.579 54.333 54.840 0.120 0.000 0.806 133 L CB 1.420 43.466 42.059 -0.022 0.000 1.220 133 L HN 0.548 nan 8.230 nan 0.000 0.429 134 L N 5.121 126.406 121.223 0.103 0.000 2.346 134 L HA 0.518 4.857 4.340 -0.001 0.000 0.276 134 L C -0.488 176.507 176.870 0.207 0.000 1.006 134 L CA -0.146 54.772 54.840 0.130 0.000 0.817 134 L CB 1.730 43.794 42.059 0.008 0.000 1.272 134 L HN 0.515 nan 8.230 nan 0.000 0.421 135 K N 3.180 123.738 120.400 0.263 0.000 2.307 135 K HA 0.379 4.699 4.320 -0.001 0.000 0.263 135 K C -0.589 176.175 176.600 0.273 0.000 0.973 135 K CA -0.727 55.698 56.287 0.229 0.000 0.846 135 K CB 1.146 33.725 32.500 0.132 0.000 1.100 135 K HN 0.492 nan 8.250 nan 0.000 0.438 136 K N 2.117 122.626 120.400 0.182 0.000 2.237 136 K HA 0.235 4.554 4.320 -0.001 0.000 0.270 136 K C 0.109 176.673 176.600 -0.060 0.000 1.015 136 K CA -0.143 56.002 56.287 -0.237 0.000 0.949 136 K CB 0.976 33.221 32.500 -0.425 0.000 0.976 136 K HN 0.800 nan 8.250 nan 0.000 0.472 137 G N 1.014 109.713 108.800 -0.168 0.000 2.940 137 G HA2 0.347 4.307 3.960 -0.001 0.000 0.164 137 G HA3 0.347 4.307 3.960 -0.001 0.000 0.164 137 G C -1.113 173.640 174.900 -0.244 0.000 1.326 137 G CA -0.606 44.459 45.100 -0.058 0.000 1.020 137 G HN 0.442 nan 8.290 nan 0.000 0.586 138 V N 1.149 120.883 119.914 -0.299 0.000 2.311 138 V HA 0.279 4.399 4.120 -0.001 0.000 0.275 138 V C 0.162 176.158 176.094 -0.163 0.000 1.022 138 V CA -0.551 61.582 62.300 -0.278 0.000 0.830 138 V CB 0.778 32.424 31.823 -0.295 0.000 1.012 138 V HN 0.625 nan 8.190 nan 0.000 0.452 139 T N 8.180 122.641 114.554 -0.154 0.000 2.708 139 T HA 0.093 4.443 4.350 -0.001 0.000 0.271 139 T C -1.050 173.601 174.700 -0.081 0.000 0.985 139 T CA -0.281 61.749 62.100 -0.117 0.000 1.229 139 T CB -0.141 68.663 68.868 -0.107 0.000 0.934 139 T HN 0.655 nan 8.240 nan 0.000 0.522 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.073 63.100 -0.046 0.000 0.800 140 P CB 0.000 31.677 31.700 -0.038 0.000 0.726