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 2o16_1_A DATA FIRST_RESID 18 DATA SEQUENCE SLMIKVEDMM TRHPHTLLRT HTLNDAKHLM EALDIRHVPI VDANKKLLGI DATA SEQUENCE VSQRDLLAAQ ESSLQXXXXX XXXXFETPLF EVMHTDVTSV APQAGLKESA DATA SEQUENCE IYMQKHKIGC LPVVAKDVLV GIITDSDFVT IAINLLELQE E 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.605 174.600 0.009 0.000 1.055 18 S CA 0.000 58.205 58.200 0.008 0.000 1.107 18 S CB 0.000 63.204 63.200 0.007 0.000 0.593 19 L N 4.426 125.656 121.223 0.011 0.000 2.397 19 L HA 0.503 4.922 4.340 0.132 0.000 0.271 19 L C 1.202 178.079 176.870 0.011 0.000 1.148 19 L CA 0.678 55.525 54.840 0.011 0.000 0.825 19 L CB 0.469 42.537 42.059 0.015 0.000 1.117 19 L HN 0.801 nan 8.230 nan 0.000 0.456 20 M N 3.437 123.042 119.600 0.008 0.000 2.475 20 M HA 0.274 4.833 4.480 0.132 0.000 0.261 20 M C -0.128 176.175 176.300 0.005 0.000 1.177 20 M CA -0.038 55.266 55.300 0.006 0.000 0.979 20 M CB 0.004 32.606 32.600 0.003 0.000 1.482 20 M HN 0.364 nan 8.290 nan 0.000 0.484 21 I N 1.671 122.246 120.570 0.009 0.000 2.741 21 I HA -0.075 4.175 4.170 0.132 0.000 0.288 21 I C 0.253 176.373 176.117 0.005 0.000 1.192 21 I CA 0.607 61.911 61.300 0.007 0.000 1.426 21 I CB 0.042 38.051 38.000 0.014 0.000 1.367 21 I HN 0.190 nan 8.210 nan 0.000 0.563 22 K N 4.370 124.767 120.400 -0.005 0.000 2.123 22 K HA 0.319 4.719 4.320 0.132 0.000 0.248 22 K C 0.875 177.463 176.600 -0.021 0.000 0.969 22 K CA -0.837 55.443 56.287 -0.011 0.000 0.882 22 K CB 1.917 34.407 32.500 -0.017 0.000 1.080 22 K HN 0.287 nan 8.250 nan 0.000 0.441 23 V N 2.029 121.927 119.914 -0.026 0.000 2.282 23 V HA -0.314 3.885 4.120 0.132 0.000 0.249 23 V C 2.174 178.229 176.094 -0.064 0.000 1.057 23 V CA 2.350 64.622 62.300 -0.046 0.000 1.032 23 V CB -0.776 31.019 31.823 -0.046 0.000 0.645 23 V HN 0.925 nan 8.190 nan 0.000 0.447 24 E N -0.368 119.799 120.200 -0.056 0.000 2.331 24 E HA -0.269 4.160 4.350 0.132 0.000 0.199 24 E C 1.342 177.905 176.600 -0.062 0.000 1.008 24 E CA 1.532 57.894 56.400 -0.063 0.000 0.843 24 E CB -0.387 29.281 29.700 -0.053 0.000 0.761 24 E HN 0.579 nan 8.360 nan 0.000 0.507 25 D N 0.770 121.140 120.400 -0.051 0.000 2.317 25 D HA -0.065 4.654 4.640 0.132 0.000 0.211 25 D C 1.666 177.933 176.300 -0.055 0.000 0.966 25 D CA 1.320 55.294 54.000 -0.043 0.000 0.876 25 D CB 0.209 40.993 40.800 -0.028 0.000 0.927 25 D HN 0.507 nan 8.370 nan 0.000 0.519 26 M N -1.754 117.799 119.600 -0.077 0.000 2.231 26 M HA 0.235 4.795 4.480 0.132 0.000 0.347 26 M C 0.507 176.722 176.300 -0.142 0.000 0.901 26 M CA -0.243 54.995 55.300 -0.102 0.000 1.064 26 M CB -0.250 32.283 32.600 -0.112 0.000 1.861 26 M HN -0.211 nan 8.290 nan 0.000 0.638 27 M N 0.539 120.057 119.600 -0.136 0.000 2.232 27 M HA 0.388 4.947 4.480 0.132 0.000 0.321 27 M C -0.593 175.634 176.300 -0.123 0.000 1.101 27 M CA 0.307 55.520 55.300 -0.145 0.000 1.181 27 M CB 0.088 32.613 32.600 -0.125 0.000 1.432 27 M HN 0.105 nan 8.290 nan 0.000 0.457 28 T N 3.423 117.911 114.554 -0.111 0.000 2.752 28 T HA 0.281 4.710 4.350 0.132 0.000 0.295 28 T C 0.232 174.867 174.700 -0.109 0.000 0.923 28 T CA -0.291 61.761 62.100 -0.081 0.000 1.112 28 T CB -0.040 68.802 68.868 -0.042 0.000 0.884 28 T HN 0.571 nan 8.240 nan 0.000 0.525 29 R N 1.887 122.290 120.500 -0.162 0.000 2.553 29 R HA 0.292 4.712 4.340 0.132 0.000 0.263 29 R C 0.219 176.340 176.300 -0.297 0.000 1.066 29 R CA -0.965 54.940 56.100 -0.324 0.000 1.135 29 R CB 0.410 30.398 30.300 -0.521 0.000 1.148 29 R HN 0.723 nan 8.270 nan 0.000 0.558 30 H N -1.591 117.448 119.070 -0.050 0.000 2.527 30 H HA -0.095 4.541 4.556 0.132 0.000 0.321 30 H C -2.070 173.195 175.328 -0.105 0.000 1.092 30 H CA -0.026 55.972 56.048 -0.082 0.000 1.118 30 H CB -2.080 27.624 29.762 -0.096 0.000 1.536 30 H HN 0.477 nan 8.280 nan 0.000 0.407 31 P HA 0.098 nan 4.420 nan 0.000 0.272 31 P C 0.283 177.578 177.300 -0.009 0.000 1.223 31 P CA 0.000 63.121 63.100 0.035 0.000 0.784 31 P CB 0.699 32.426 31.700 0.045 0.000 0.923 32 H N -0.004 119.093 119.070 0.045 0.000 2.886 32 H HA 0.317 4.951 4.556 0.130 0.000 0.329 32 H C 0.959 176.302 175.328 0.026 0.000 1.044 32 H CA 0.780 56.848 56.048 0.034 0.000 1.456 32 H CB 0.032 29.815 29.762 0.034 0.000 1.464 32 H HN 0.418 nan 8.280 nan 0.000 0.573 33 T N 1.081 115.693 114.554 0.096 0.000 2.907 33 T HA 0.747 5.176 4.350 0.132 0.000 0.290 33 T C -0.554 174.150 174.700 0.007 0.000 1.066 33 T CA -1.125 61.003 62.100 0.046 0.000 1.012 33 T CB 1.491 70.367 68.868 0.013 0.000 1.184 33 T HN 0.351 nan 8.240 nan 0.000 0.522 34 L N 0.673 121.883 121.223 -0.022 0.000 2.393 34 L HA 0.539 4.959 4.340 0.132 0.000 0.260 34 L C -0.513 176.296 176.870 -0.102 0.000 1.002 34 L CA -1.361 53.414 54.840 -0.108 0.000 0.818 34 L CB 2.228 44.264 42.059 -0.038 0.000 1.369 34 L HN 0.594 nan 8.230 nan 0.000 0.412 35 L N 1.570 122.669 121.223 -0.205 0.000 2.464 35 L HA 0.233 4.652 4.340 0.132 0.000 0.264 35 L C 1.614 178.527 176.870 0.071 0.000 1.199 35 L CA -0.180 54.630 54.840 -0.050 0.000 0.818 35 L CB 0.486 42.528 42.059 -0.028 0.000 1.102 35 L HN 0.722 nan 8.230 nan 0.000 0.473 36 R N -0.390 120.182 120.500 0.120 0.000 2.237 36 R HA -0.089 4.330 4.340 0.132 0.000 0.219 36 R C 1.183 177.670 176.300 0.311 0.000 1.080 36 R CA 1.479 57.703 56.100 0.208 0.000 0.995 36 R CB -0.683 29.752 30.300 0.225 0.000 0.875 36 R HN 0.797 nan 8.270 nan 0.000 0.462 37 T N -2.931 111.790 114.554 0.278 0.000 3.081 37 T HA 0.085 4.514 4.350 0.132 0.000 0.250 37 T C 0.293 175.114 174.700 0.202 0.000 1.100 37 T CA -0.234 62.024 62.100 0.263 0.000 1.038 37 T CB -0.225 68.777 68.868 0.223 0.000 0.962 37 T HN 0.182 nan 8.240 nan 0.000 0.516 38 H N 2.728 121.827 119.070 0.048 0.000 2.703 38 H HA 0.468 5.103 4.556 0.132 0.000 0.377 38 H C 1.151 176.466 175.328 -0.022 0.000 1.392 38 H CA 0.751 56.810 56.048 0.019 0.000 1.458 38 H CB 0.496 30.276 29.762 0.031 0.000 1.529 38 H HN 0.410 nan 8.280 nan 0.000 0.619 39 T N -1.805 112.771 114.554 0.036 0.000 2.927 39 T HA 0.233 4.663 4.350 0.132 0.000 0.286 39 T C 1.410 176.086 174.700 -0.040 0.000 1.040 39 T CA -0.868 61.198 62.100 -0.056 0.000 1.010 39 T CB 0.862 69.659 68.868 -0.118 0.000 1.177 39 T HN 0.508 nan 8.240 nan 0.000 0.546 40 L N 0.868 122.042 121.223 -0.081 0.000 2.021 40 L HA -0.171 4.248 4.340 0.132 0.000 0.215 40 L C 2.494 179.323 176.870 -0.069 0.000 1.074 40 L CA 2.138 56.936 54.840 -0.069 0.000 0.760 40 L CB -0.627 41.388 42.059 -0.074 0.000 0.889 40 L HN 0.798 nan 8.230 nan 0.000 0.433 41 N N 0.002 118.666 118.700 -0.059 0.000 2.104 41 N HA -0.223 4.597 4.740 0.132 0.000 0.190 41 N C 1.475 176.882 175.510 -0.172 0.000 1.024 41 N CA 1.811 54.790 53.050 -0.117 0.000 0.853 41 N CB -0.209 38.320 38.487 0.069 0.000 1.008 41 N HN 0.414 nan 8.380 nan 0.000 0.424 42 D N -0.092 120.311 120.400 0.006 0.000 2.117 42 D HA -0.101 4.618 4.640 0.132 0.000 0.197 42 D C 1.746 178.094 176.300 0.079 0.000 0.987 42 D CA 1.334 55.401 54.000 0.112 0.000 0.829 42 D CB -0.481 40.432 40.800 0.188 0.000 0.961 42 D HN 0.375 nan 8.370 nan 0.000 0.460 43 A N 1.232 124.070 122.820 0.030 0.000 1.898 43 A HA -0.200 4.199 4.320 0.132 0.000 0.216 43 A C 2.091 179.663 177.584 -0.020 0.000 1.181 43 A CA 1.646 53.692 52.037 0.015 0.000 0.620 43 A CB -0.487 18.512 19.000 -0.002 0.000 0.819 43 A HN 0.130 nan 8.150 nan 0.000 0.442 44 K N -1.059 119.293 120.400 -0.081 0.000 2.020 44 K HA -0.273 4.126 4.320 0.132 0.000 0.212 44 K C 2.018 178.581 176.600 -0.062 0.000 1.050 44 K CA 1.936 58.153 56.287 -0.117 0.000 0.929 44 K CB -0.387 31.987 32.500 -0.209 0.000 0.714 44 K HN 0.614 nan 8.250 nan 0.000 0.443 45 H N 0.328 119.408 119.070 0.017 0.000 2.353 45 H HA -0.145 4.490 4.556 0.132 0.000 0.300 45 H C 2.065 177.392 175.328 -0.002 0.000 1.090 45 H CA 1.442 57.496 56.048 0.011 0.000 1.327 45 H CB -0.370 29.406 29.762 0.023 0.000 1.383 45 H HN 0.199 nan 8.280 nan 0.000 0.508 46 L N 0.324 121.619 121.223 0.120 0.000 2.056 46 L HA -0.108 4.312 4.340 0.132 0.000 0.207 46 L C 2.402 179.271 176.870 -0.001 0.000 1.078 46 L CA 1.349 56.214 54.840 0.042 0.000 0.749 46 L CB -0.542 41.543 42.059 0.044 0.000 0.901 46 L HN 0.108 nan 8.230 nan 0.000 0.433 47 M N -0.878 118.725 119.600 0.005 0.000 2.108 47 M HA -0.236 4.323 4.480 0.132 0.000 0.261 47 M C 2.132 178.429 176.300 -0.006 0.000 1.066 47 M CA 1.983 57.276 55.300 -0.012 0.000 1.107 47 M CB -0.405 32.180 32.600 -0.026 0.000 1.356 47 M HN 0.315 nan 8.290 nan 0.000 0.406 48 E N 0.258 120.467 120.200 0.016 0.000 2.077 48 E HA -0.155 4.275 4.350 0.132 0.000 0.193 48 E C 2.081 178.688 176.600 0.012 0.000 0.989 48 E CA 1.260 57.675 56.400 0.024 0.000 0.800 48 E CB -0.189 29.546 29.700 0.058 0.000 0.746 48 E HN 0.509 nan 8.360 nan 0.000 0.452 49 A N 0.927 123.753 122.820 0.010 0.000 1.933 49 A HA -0.135 4.264 4.320 0.132 0.000 0.218 49 A C 2.028 179.589 177.584 -0.038 0.000 1.175 49 A CA 1.180 53.209 52.037 -0.015 0.000 0.628 49 A CB -0.343 18.643 19.000 -0.022 0.000 0.814 49 A HN 0.157 nan 8.150 nan 0.000 0.444 50 L N -1.523 119.665 121.223 -0.059 0.000 2.640 50 L HA 0.133 4.552 4.340 0.132 0.000 0.230 50 L C 0.239 177.091 176.870 -0.029 0.000 1.123 50 L CA 0.241 55.039 54.840 -0.070 0.000 0.900 50 L CB -0.067 41.902 42.059 -0.150 0.000 1.146 50 L HN 0.347 nan 8.230 nan 0.000 0.484 51 D N 2.077 122.467 120.400 -0.016 0.000 2.737 51 D HA -0.197 4.522 4.640 0.132 0.000 0.238 51 D C -0.300 176.004 176.300 0.008 0.000 1.157 51 D CA 0.717 54.716 54.000 -0.001 0.000 0.694 51 D CB -0.773 40.031 40.800 0.005 0.000 1.021 51 D HN 0.523 nan 8.370 nan 0.000 0.420 52 I N -3.633 116.939 120.570 0.003 0.000 3.206 52 I HA 0.643 4.892 4.170 0.132 0.000 0.313 52 I C 0.703 176.817 176.117 -0.004 0.000 1.103 52 I CA -1.175 60.140 61.300 0.026 0.000 0.985 52 I CB 2.064 40.090 38.000 0.044 0.000 1.240 52 I HN -0.161 nan 8.210 nan 0.000 0.464 53 R N -0.257 120.235 120.500 -0.013 0.000 2.566 53 R HA 0.337 4.756 4.340 0.132 0.000 0.388 53 R C -1.147 174.839 176.300 -0.524 0.000 0.989 53 R CA -0.453 55.517 56.100 -0.215 0.000 1.164 53 R CB 0.425 30.577 30.300 -0.246 0.000 1.459 53 R HN 0.697 nan 8.270 nan 0.000 0.553 54 H N -0.760 118.331 119.070 0.035 0.000 2.877 54 H HA 0.343 4.935 4.556 0.060 0.000 0.347 54 H C -1.307 174.047 175.328 0.043 0.000 1.042 54 H CA -0.589 55.483 56.048 0.040 0.000 1.276 54 H CB 2.355 32.144 29.762 0.046 0.000 1.681 54 H HN -0.213 nan 8.280 nan 0.000 0.521 55 V N 4.853 124.842 119.914 0.124 0.000 2.380 55 V HA 0.310 4.509 4.120 0.132 0.000 0.286 55 V C -2.425 173.722 176.094 0.088 0.000 1.015 55 V CA -1.892 60.466 62.300 0.096 0.000 0.834 55 V CB 1.458 33.319 31.823 0.063 0.000 1.009 55 V HN 0.605 nan 8.190 nan 0.000 0.428 56 P HA 0.222 nan 4.420 nan 0.000 0.268 56 P C -0.676 176.653 177.300 0.049 0.000 1.205 56 P CA -0.079 63.060 63.100 0.064 0.000 0.771 56 P CB 0.512 32.242 31.700 0.051 0.000 0.858 57 I N 3.683 124.281 120.570 0.047 0.000 2.336 57 I HA 0.311 4.560 4.170 0.132 0.000 0.292 57 I C 0.523 176.659 176.117 0.032 0.000 0.991 57 I CA -0.641 60.684 61.300 0.040 0.000 1.227 57 I CB 0.818 38.852 38.000 0.057 0.000 1.366 57 I HN 0.156 nan 8.210 nan 0.000 0.466 58 V N 2.861 122.785 119.914 0.018 0.000 3.102 58 V HA 0.744 4.944 4.120 0.132 0.000 0.312 58 V C -0.508 175.589 176.094 0.006 0.000 1.135 58 V CA -0.920 61.386 62.300 0.010 0.000 1.022 58 V CB 2.180 34.004 31.823 0.002 0.000 1.056 58 V HN 0.705 nan 8.190 nan 0.000 0.436 59 D N 1.672 122.074 120.400 0.004 0.000 2.478 59 D HA 0.537 5.256 4.640 0.132 0.000 0.274 59 D C 1.226 177.523 176.300 -0.004 0.000 1.234 59 D CA 0.029 54.029 54.000 0.001 0.000 1.069 59 D CB 1.139 41.938 40.800 -0.002 0.000 1.113 59 D HN 0.850 nan 8.370 nan 0.000 0.571 60 A N -0.422 122.396 122.820 -0.004 0.000 2.019 60 A HA -0.171 4.228 4.320 0.132 0.000 0.219 60 A C 1.375 178.956 177.584 -0.006 0.000 1.164 60 A CA 1.040 53.074 52.037 -0.005 0.000 0.644 60 A CB -0.691 18.308 19.000 -0.002 0.000 0.805 60 A HN 0.540 nan 8.150 nan 0.000 0.449 61 N N -0.367 118.330 118.700 -0.005 0.000 2.295 61 N HA 0.105 4.925 4.740 0.132 0.000 0.221 61 N C -0.363 175.144 175.510 -0.005 0.000 1.129 61 N CA 0.219 53.265 53.050 -0.005 0.000 0.836 61 N CB 0.254 38.738 38.487 -0.005 0.000 1.040 61 N HN 0.471 nan 8.380 nan 0.000 0.494 62 K N -0.212 120.185 120.400 -0.005 0.000 3.341 62 K HA -0.185 4.214 4.320 0.132 0.000 0.305 62 K C -0.559 176.040 176.600 -0.002 0.000 1.270 62 K CA 0.824 57.108 56.287 -0.004 0.000 0.897 62 K CB -1.101 31.398 32.500 -0.003 0.000 1.264 62 K HN 0.285 nan 8.250 nan 0.000 0.468 63 K N 1.184 121.583 120.400 -0.002 0.000 2.249 63 K HA 0.211 4.610 4.320 0.132 0.000 0.280 63 K C 0.093 176.695 176.600 0.004 0.000 1.033 63 K CA -0.706 55.581 56.287 -0.001 0.000 0.946 63 K CB 0.743 33.241 32.500 -0.002 0.000 1.005 63 K HN 0.027 nan 8.250 nan 0.000 0.469 64 L N 4.493 125.720 121.223 0.005 0.000 2.360 64 L HA 0.054 4.473 4.340 0.132 0.000 0.276 64 L C 0.234 177.115 176.870 0.018 0.000 1.121 64 L CA 0.613 55.461 54.840 0.013 0.000 0.845 64 L CB 0.246 42.312 42.059 0.011 0.000 1.143 64 L HN 0.706 nan 8.230 nan 0.000 0.452 65 L N 4.737 125.976 121.223 0.027 0.000 2.537 65 L HA 0.547 4.966 4.340 0.132 0.000 0.224 65 L C 0.987 177.886 176.870 0.049 0.000 1.065 65 L CA 0.376 55.236 54.840 0.034 0.000 0.860 65 L CB -0.028 42.054 42.059 0.038 0.000 1.086 65 L HN 0.850 nan 8.230 nan 0.000 0.482 66 G N -0.059 108.773 108.800 0.054 0.000 2.321 66 G HA2 0.411 4.450 3.960 0.132 0.000 0.296 66 G HA3 0.411 4.450 3.960 0.132 0.000 0.296 66 G C -2.197 172.745 174.900 0.069 0.000 1.287 66 G CA -0.364 44.777 45.100 0.068 0.000 0.846 66 G HN -0.114 nan 8.290 nan 0.000 0.508 67 I N -0.211 120.409 120.570 0.082 0.000 2.775 67 I HA 0.632 4.882 4.170 0.132 0.000 0.295 67 I C -1.027 175.141 176.117 0.085 0.000 1.287 67 I CA -1.173 60.181 61.300 0.090 0.000 1.029 67 I CB 2.200 40.265 38.000 0.109 0.000 1.282 67 I HN 0.851 nan 8.210 nan 0.000 0.426 68 V N 3.501 123.454 119.914 0.066 0.000 2.555 68 V HA 0.829 5.028 4.120 0.132 0.000 0.302 68 V C -0.036 176.068 176.094 0.017 0.000 1.038 68 V CA -0.211 62.104 62.300 0.025 0.000 0.887 68 V CB 1.103 32.919 31.823 -0.011 0.000 0.991 68 V HN 0.790 nan 8.190 nan 0.000 0.434 69 S N 2.665 118.357 115.700 -0.013 0.000 2.718 69 S HA 0.376 4.926 4.470 0.132 0.000 0.300 69 S C 0.880 175.393 174.600 -0.145 0.000 1.117 69 S CA -0.056 58.056 58.200 -0.146 0.000 1.002 69 S CB 1.722 64.878 63.200 -0.073 0.000 1.092 69 S HN 0.941 nan 8.310 nan 0.000 0.542 70 Q N 0.544 120.217 119.800 -0.210 0.000 2.152 70 Q HA -0.223 4.196 4.340 0.132 0.000 0.206 70 Q C 2.239 178.195 176.000 -0.072 0.000 0.985 70 Q CA 1.640 57.370 55.803 -0.120 0.000 0.863 70 Q CB -0.177 28.492 28.738 -0.115 0.000 0.904 70 Q HN 0.812 nan 8.270 nan 0.000 0.422 71 R N 0.030 120.496 120.500 -0.057 0.000 2.081 71 R HA -0.165 4.254 4.340 0.132 0.000 0.235 71 R C 1.546 177.839 176.300 -0.012 0.000 1.131 71 R CA 1.878 57.970 56.100 -0.013 0.000 0.960 71 R CB -0.056 30.258 30.300 0.023 0.000 0.856 71 R HN 0.361 nan 8.270 nan 0.000 0.436 72 D N 0.632 121.018 120.400 -0.023 0.000 2.104 72 D HA -0.179 4.540 4.640 0.132 0.000 0.194 72 D C 1.999 178.262 176.300 -0.062 0.000 0.994 72 D CA 1.281 55.248 54.000 -0.055 0.000 0.830 72 D CB -0.182 40.565 40.800 -0.088 0.000 0.959 72 D HN 0.302 nan 8.370 nan 0.000 0.452 73 L N 0.284 121.472 121.223 -0.058 0.000 2.056 73 L HA -0.115 4.305 4.340 0.132 0.000 0.207 73 L C 2.652 179.496 176.870 -0.043 0.000 1.078 73 L CA 0.640 55.447 54.840 -0.056 0.000 0.749 73 L CB -0.447 41.578 42.059 -0.058 0.000 0.901 73 L HN 0.037 nan 8.230 nan 0.000 0.433 74 L N -0.158 121.044 121.223 -0.036 0.000 2.046 74 L HA -0.173 4.246 4.340 0.132 0.000 0.208 74 L C 2.904 179.763 176.870 -0.018 0.000 1.077 74 L CA 1.150 55.976 54.840 -0.024 0.000 0.747 74 L CB -0.700 41.347 42.059 -0.019 0.000 0.896 74 L HN 0.232 nan 8.230 nan 0.000 0.432 75 A N -0.037 122.772 122.820 -0.017 0.000 1.933 75 A HA -0.134 4.265 4.320 0.132 0.000 0.218 75 A C 2.511 180.083 177.584 -0.020 0.000 1.175 75 A CA 1.652 53.682 52.037 -0.012 0.000 0.628 75 A CB -0.601 18.398 19.000 -0.002 0.000 0.814 75 A HN 0.401 nan 8.150 nan 0.000 0.444 76 A N -0.782 122.017 122.820 -0.034 0.000 1.898 76 A HA -0.166 4.233 4.320 0.132 0.000 0.216 76 A C 2.125 179.694 177.584 -0.025 0.000 1.181 76 A CA 1.566 53.580 52.037 -0.039 0.000 0.620 76 A CB -0.507 18.458 19.000 -0.059 0.000 0.819 76 A HN 0.632 nan 8.150 nan 0.000 0.442 77 Q N -0.533 119.255 119.800 -0.020 0.000 2.050 77 Q HA -0.201 4.218 4.340 0.132 0.000 0.202 77 Q C 2.012 178.010 176.000 -0.005 0.000 0.980 77 Q CA 1.746 57.545 55.803 -0.007 0.000 0.840 77 Q CB -0.179 28.553 28.738 -0.009 0.000 0.898 77 Q HN 0.772 nan 8.270 nan 0.000 0.424 78 E N 0.176 120.372 120.200 -0.007 0.000 2.077 78 E HA -0.160 4.269 4.350 0.132 0.000 0.193 78 E C 1.967 178.565 176.600 -0.003 0.000 0.989 78 E CA 1.236 57.633 56.400 -0.004 0.000 0.800 78 E CB -0.086 29.612 29.700 -0.004 0.000 0.746 78 E HN 0.140 nan 8.360 nan 0.000 0.452 79 S N -0.249 115.448 115.700 -0.005 0.000 2.507 79 S HA -0.078 4.471 4.470 0.132 0.000 0.235 79 S C 1.905 176.503 174.600 -0.004 0.000 0.988 79 S CA 1.172 59.369 58.200 -0.004 0.000 0.944 79 S CB -0.018 63.177 63.200 -0.007 0.000 0.762 79 S HN 0.116 nan 8.310 nan 0.000 0.526 80 S N 0.246 115.944 115.700 -0.003 0.000 2.456 80 S HA 0.332 4.881 4.470 0.132 0.000 0.224 80 S C 0.572 175.176 174.600 0.007 0.000 1.035 80 S CA -0.268 57.934 58.200 0.002 0.000 0.940 80 S CB -0.328 62.878 63.200 0.009 0.000 0.799 80 S HN 0.571 nan 8.310 nan 0.000 0.508 81 L N 2.683 123.909 121.223 0.005 0.000 2.574 81 L HA 0.298 4.717 4.340 0.132 0.000 0.281 81 L C 0.054 176.926 176.870 0.003 0.000 1.212 81 L CA -0.084 54.758 54.840 0.004 0.000 1.082 81 L CB -0.291 41.769 42.059 0.001 0.000 1.362 81 L HN 0.308 nan 8.230 nan 0.000 0.451 93 E N 1.856 121.558 120.200 -0.830 0.000 2.474 93 E HA 0.197 4.626 4.350 0.132 0.000 0.195 93 E C -0.045 176.338 176.600 -0.362 0.000 1.039 93 E CA 0.387 56.388 56.400 -0.664 0.000 0.881 93 E CB 0.156 29.344 29.700 -0.852 0.000 0.970 93 E HN 0.294 nan 8.360 nan 0.000 0.486 94 T N 4.228 118.612 114.554 -0.283 0.000 2.866 94 T HA 0.051 4.480 4.350 0.132 0.000 0.293 94 T C -2.414 172.126 174.700 -0.266 0.000 1.005 94 T CA -0.723 61.230 62.100 -0.246 0.000 1.162 94 T CB 0.406 69.156 68.868 -0.196 0.000 0.968 94 T HN -0.039 nan 8.240 nan 0.000 0.530 95 P HA 0.150 nan 4.420 nan 0.000 0.268 95 P C 0.883 177.935 177.300 -0.413 0.000 1.205 95 P CA -0.263 62.598 63.100 -0.399 0.000 0.771 95 P CB 0.484 31.780 31.700 -0.673 0.000 0.858 96 L N 2.378 123.487 121.223 -0.189 0.000 2.127 96 L HA -0.201 4.219 4.340 0.132 0.000 0.211 96 L C 2.220 179.040 176.870 -0.082 0.000 1.089 96 L CA 1.547 56.327 54.840 -0.100 0.000 0.757 96 L CB -0.979 41.085 42.059 0.008 0.000 0.899 96 L HN 0.435 nan 8.230 nan 0.000 0.434 97 F N 0.308 120.257 119.950 -0.002 0.000 2.250 97 F HA -0.175 4.431 4.527 0.132 0.000 0.301 97 F C 2.021 177.813 175.800 -0.014 0.000 1.077 97 F CA 1.179 59.177 58.000 -0.004 0.000 1.348 97 F CB -0.872 38.130 39.000 0.002 0.000 1.040 97 F HN 0.082 nan 8.300 nan 0.000 0.509 98 E N 0.500 120.418 120.200 -0.470 0.000 2.299 98 E HA -0.016 4.414 4.350 0.132 0.000 0.193 98 E C 2.227 178.737 176.600 -0.150 0.000 0.998 98 E CA 0.836 57.079 56.400 -0.262 0.000 0.851 98 E CB 0.054 29.518 29.700 -0.393 0.000 0.795 98 E HN 0.433 nan 8.360 nan 0.000 0.492 99 V N 1.844 121.662 119.914 -0.159 0.000 2.685 99 V HA -0.018 4.181 4.120 0.132 0.000 0.244 99 V C 1.324 177.322 176.094 -0.160 0.000 1.054 99 V CA 0.434 62.647 62.300 -0.145 0.000 1.076 99 V CB -0.255 31.487 31.823 -0.134 0.000 0.725 99 V HN 0.315 nan 8.190 nan 0.000 0.467 100 M N 0.282 119.827 119.600 -0.091 0.000 2.245 100 M HA 0.286 4.845 4.480 0.132 0.000 0.344 100 M C 0.022 176.287 176.300 -0.058 0.000 1.170 100 M CA 0.119 55.377 55.300 -0.071 0.000 1.135 100 M CB 0.093 32.706 32.600 0.022 0.000 1.574 100 M HN 0.132 nan 8.290 nan 0.000 0.452 101 H N 2.982 122.077 119.070 0.041 0.000 2.815 101 H HA 0.040 4.673 4.556 0.127 0.000 0.350 101 H C 1.116 176.469 175.328 0.043 0.000 1.080 101 H CA 1.045 57.116 56.048 0.039 0.000 1.433 101 H CB 1.080 30.865 29.762 0.038 0.000 1.432 101 H HN 0.888 nan 8.280 nan 0.000 0.592 102 T N -0.765 113.900 114.554 0.185 0.000 3.023 102 T HA -0.050 4.379 4.350 0.132 0.000 0.266 102 T C 0.410 175.162 174.700 0.086 0.000 1.093 102 T CA 0.177 62.343 62.100 0.112 0.000 1.129 102 T CB 0.232 69.153 68.868 0.088 0.000 0.899 102 T HN 0.444 nan 8.240 nan 0.000 0.491 103 D N 1.876 122.326 120.400 0.083 0.000 2.295 103 D HA 0.424 5.143 4.640 0.132 0.000 0.248 103 D C -0.810 175.523 176.300 0.055 0.000 1.154 103 D CA -0.166 53.858 54.000 0.041 0.000 0.857 103 D CB 2.203 43.001 40.800 -0.005 0.000 1.117 103 D HN 0.117 nan 8.370 nan 0.000 0.468 104 V N 2.698 122.638 119.914 0.044 0.000 2.444 104 V HA 0.247 4.447 4.120 0.132 0.000 0.294 104 V C 0.295 176.408 176.094 0.032 0.000 1.022 104 V CA -0.606 61.723 62.300 0.048 0.000 0.850 104 V CB 1.967 33.818 31.823 0.046 0.000 0.992 104 V HN 0.463 nan 8.190 nan 0.000 0.426 105 T N 4.107 118.684 114.554 0.039 0.000 2.795 105 T HA 0.688 5.117 4.350 0.132 0.000 0.282 105 T C 0.055 174.767 174.700 0.020 0.000 0.980 105 T CA -0.392 61.730 62.100 0.037 0.000 1.012 105 T CB 1.404 70.320 68.868 0.080 0.000 0.936 105 T HN 0.927 nan 8.240 nan 0.000 0.457 106 S N 1.526 117.216 115.700 -0.016 0.000 2.671 106 S HA 0.878 5.427 4.470 0.132 0.000 0.277 106 S C -1.142 173.407 174.600 -0.084 0.000 1.165 106 S CA -0.831 57.349 58.200 -0.034 0.000 0.822 106 S CB 1.838 65.024 63.200 -0.024 0.000 1.150 106 S HN 0.627 nan 8.310 nan 0.000 0.479 107 V N -0.270 119.597 119.914 -0.079 0.000 3.114 107 V HA 0.848 5.047 4.120 0.132 0.000 0.308 107 V C -0.418 175.632 176.094 -0.072 0.000 1.168 107 V CA -0.386 61.852 62.300 -0.104 0.000 1.015 107 V CB 1.872 33.625 31.823 -0.116 0.000 1.050 107 V HN 1.616 nan 8.190 nan 0.000 0.433 108 A N 5.658 128.436 122.820 -0.070 0.000 2.340 108 A HA 0.676 5.075 4.320 0.132 0.000 0.268 108 A C -1.581 175.973 177.584 -0.049 0.000 1.100 108 A CA -1.058 50.948 52.037 -0.052 0.000 0.803 108 A CB 0.522 19.495 19.000 -0.046 0.000 1.043 108 A HN 0.748 nan 8.150 nan 0.000 0.488 109 P HA -0.198 nan 4.420 nan 0.000 0.222 109 P C 0.901 178.178 177.300 -0.039 0.000 1.147 109 P CA 1.211 64.283 63.100 -0.045 0.000 0.790 109 P CB 0.155 31.829 31.700 -0.044 0.000 0.780 110 Q N -0.264 119.516 119.800 -0.033 0.000 2.444 110 Q HA 0.130 4.549 4.340 0.132 0.000 0.206 110 Q C 0.785 176.771 176.000 -0.024 0.000 0.948 110 Q CA 0.111 55.898 55.803 -0.026 0.000 0.946 110 Q CB -0.764 27.961 28.738 -0.022 0.000 1.027 110 Q HN 0.036 nan 8.270 nan 0.000 0.513 111 A N 1.346 124.148 122.820 -0.031 0.000 2.520 111 A HA 0.442 4.841 4.320 0.132 0.000 0.235 111 A C 0.664 178.241 177.584 -0.013 0.000 1.065 111 A CA 0.386 52.407 52.037 -0.028 0.000 0.764 111 A CB -0.056 18.917 19.000 -0.044 0.000 1.002 111 A HN 0.421 nan 8.150 nan 0.000 0.502 112 G N 0.039 108.837 108.800 -0.002 0.000 2.442 112 G HA2 0.374 4.413 3.960 0.132 0.000 0.249 112 G HA3 0.374 4.413 3.960 0.132 0.000 0.249 112 G C 0.730 175.646 174.900 0.028 0.000 1.263 112 G CA 0.056 45.163 45.100 0.011 0.000 0.846 112 G HN 1.036 nan 8.290 nan 0.000 0.555 113 L N 2.080 123.325 121.223 0.037 0.000 2.027 113 L HA 0.018 4.437 4.340 0.132 0.000 0.206 113 L C 2.625 179.557 176.870 0.103 0.000 1.074 113 L CA 2.191 57.073 54.840 0.069 0.000 0.745 113 L CB -0.424 41.674 42.059 0.066 0.000 0.898 113 L HN 0.672 nan 8.230 nan 0.000 0.433 114 K N -0.525 119.921 120.400 0.077 0.000 2.057 114 K HA -0.258 4.141 4.320 0.132 0.000 0.207 114 K C 2.173 178.816 176.600 0.072 0.000 1.049 114 K CA 1.746 58.076 56.287 0.071 0.000 0.931 114 K CB -0.186 32.341 32.500 0.045 0.000 0.714 114 K HN 0.564 nan 8.250 nan 0.000 0.440 115 E N -0.080 120.158 120.200 0.064 0.000 2.077 115 E HA -0.157 4.272 4.350 0.132 0.000 0.193 115 E C 1.707 178.373 176.600 0.110 0.000 0.989 115 E CA 1.567 58.010 56.400 0.072 0.000 0.800 115 E CB 0.063 29.793 29.700 0.051 0.000 0.746 115 E HN 0.213 nan 8.360 nan 0.000 0.452 116 S N 0.231 115.992 115.700 0.101 0.000 2.383 116 S HA -0.080 4.470 4.470 0.132 0.000 0.227 116 S C 1.988 176.716 174.600 0.213 0.000 1.026 116 S CA 0.804 59.078 58.200 0.124 0.000 0.981 116 S CB -0.137 63.108 63.200 0.074 0.000 0.818 116 S HN 0.479 nan 8.310 nan 0.000 0.472 117 A N 1.602 124.546 122.820 0.206 0.000 1.902 117 A HA -0.039 4.360 4.320 0.132 0.000 0.217 117 A C 2.051 179.662 177.584 0.044 0.000 1.181 117 A CA 1.172 53.293 52.037 0.140 0.000 0.623 117 A CB -0.733 18.304 19.000 0.061 0.000 0.818 117 A HN 0.472 nan 8.150 nan 0.000 0.443 118 I N -2.075 118.530 120.570 0.059 0.000 2.208 118 I HA -0.289 3.960 4.170 0.132 0.000 0.245 118 I C 2.443 178.592 176.117 0.054 0.000 1.097 118 I CA 1.824 63.139 61.300 0.025 0.000 1.363 118 I CB -0.419 37.596 38.000 0.026 0.000 1.051 118 I HN 0.543 nan 8.210 nan 0.000 0.413 119 Y N 1.221 121.535 120.300 0.023 0.000 2.128 119 Y HA -0.316 4.310 4.550 0.127 0.000 0.284 119 Y C 2.617 178.581 175.900 0.108 0.000 1.154 119 Y CA 1.870 60.022 58.100 0.088 0.000 1.149 119 Y CB -0.142 38.396 38.460 0.131 0.000 0.976 119 Y HN 0.029 nan 8.280 nan 0.000 0.505 120 M N -0.214 119.562 119.600 0.293 0.000 2.117 120 M HA -0.277 4.283 4.480 0.132 0.000 0.262 120 M C 2.424 178.744 176.300 0.033 0.000 1.065 120 M CA 2.009 57.425 55.300 0.194 0.000 1.114 120 M CB -0.422 32.302 32.600 0.207 0.000 1.361 120 M HN 0.406 nan 8.290 nan 0.000 0.408 121 Q N 0.930 120.709 119.800 -0.035 0.000 2.020 121 Q HA -0.251 4.168 4.340 0.132 0.000 0.202 121 Q C 2.040 177.966 176.000 -0.122 0.000 0.982 121 Q CA 1.839 57.587 55.803 -0.091 0.000 0.838 121 Q CB -0.068 28.603 28.738 -0.111 0.000 0.899 121 Q HN 0.406 nan 8.270 nan 0.000 0.423 122 K N -0.907 119.374 120.400 -0.199 0.000 2.057 122 K HA -0.158 4.241 4.320 0.132 0.000 0.206 122 K C 1.338 177.706 176.600 -0.388 0.000 1.050 122 K CA 1.317 57.404 56.287 -0.334 0.000 0.935 122 K CB 0.024 32.222 32.500 -0.502 0.000 0.715 122 K HN 0.383 nan 8.250 nan 0.000 0.439 123 H N 0.855 119.786 119.070 -0.232 0.000 2.517 123 H HA 0.131 4.764 4.556 0.128 0.000 0.282 123 H C -0.223 175.036 175.328 -0.115 0.000 1.023 123 H CA 0.199 56.111 56.048 -0.226 0.000 1.169 123 H CB 0.631 30.151 29.762 -0.404 0.000 1.454 123 H HN 0.091 nan 8.280 nan 0.000 0.556 124 K N 0.801 121.202 120.400 0.002 0.000 3.156 124 K HA -0.153 4.246 4.320 0.132 0.000 0.266 124 K C -0.284 176.346 176.600 0.049 0.000 0.966 124 K CA 0.372 56.669 56.287 0.016 0.000 0.719 124 K CB -1.751 30.753 32.500 0.007 0.000 1.333 124 K HN 0.326 nan 8.250 nan 0.000 0.468 125 I N 0.432 121.047 120.570 0.075 0.000 2.304 125 I HA 0.097 4.346 4.170 0.132 0.000 0.291 125 I C 1.926 178.097 176.117 0.091 0.000 1.018 125 I CA 0.249 61.607 61.300 0.098 0.000 1.260 125 I CB 0.884 38.977 38.000 0.155 0.000 1.390 125 I HN 0.281 nan 8.210 nan 0.000 0.475 126 G N 5.231 114.079 108.800 0.080 0.000 2.408 126 G HA2 -0.079 3.960 3.960 0.132 0.000 0.215 126 G HA3 -0.079 3.960 3.960 0.132 0.000 0.215 126 G C 0.528 175.406 174.900 -0.036 0.000 1.156 126 G CA 0.345 45.482 45.100 0.062 0.000 0.793 126 G HN 0.584 nan 8.290 nan 0.000 0.535 127 C N 0.079 119.314 119.300 -0.110 0.000 2.535 127 C HA 0.747 5.287 4.460 0.132 0.000 0.319 127 C C -1.392 173.568 174.990 -0.050 0.000 1.171 127 C CA -1.267 57.623 59.018 -0.213 0.000 1.394 127 C CB 0.805 28.183 27.740 -0.603 0.000 1.990 127 C HN 0.198 nan 8.230 nan 0.000 0.466 128 L N 8.755 129.964 121.223 -0.023 0.000 2.345 128 L HA 0.628 5.048 4.340 0.132 0.000 0.274 128 L C -2.370 174.488 176.870 -0.020 0.000 0.999 128 L CA -1.815 53.031 54.840 0.010 0.000 0.849 128 L CB 1.393 43.482 42.059 0.050 0.000 1.220 128 L HN 0.502 nan 8.230 nan 0.000 0.422 129 P HA 0.118 nan 4.420 nan 0.000 0.268 129 P C -1.075 176.208 177.300 -0.028 0.000 1.205 129 P CA -0.018 63.073 63.100 -0.015 0.000 0.771 129 P CB 0.776 32.478 31.700 0.004 0.000 0.858 130 V N 4.092 123.984 119.914 -0.037 0.000 2.384 130 V HA 0.423 4.622 4.120 0.132 0.000 0.287 130 V C 0.284 176.355 176.094 -0.039 0.000 1.020 130 V CA -0.586 61.687 62.300 -0.046 0.000 0.850 130 V CB 1.602 33.390 31.823 -0.059 0.000 0.987 130 V HN 0.405 nan 8.190 nan 0.000 0.436 131 V N 1.940 121.832 119.914 -0.036 0.000 2.735 131 V HA 1.033 5.232 4.120 0.132 0.000 0.310 131 V C -0.180 175.896 176.094 -0.030 0.000 1.061 131 V CA -0.900 61.383 62.300 -0.029 0.000 0.913 131 V CB 1.788 33.598 31.823 -0.022 0.000 1.005 131 V HN 1.058 nan 8.190 nan 0.000 0.428 132 A N 3.376 126.181 122.820 -0.025 0.000 2.332 132 A HA 0.778 5.177 4.320 0.132 0.000 0.300 132 A C 0.180 177.754 177.584 -0.017 0.000 1.153 132 A CA -0.744 51.279 52.037 -0.023 0.000 0.764 132 A CB 0.736 19.722 19.000 -0.024 0.000 1.174 132 A HN 1.169 nan 8.150 nan 0.000 0.467 133 K N 2.433 122.823 120.400 -0.016 0.000 3.150 133 K HA -0.221 4.178 4.320 0.132 0.000 0.267 133 K C -0.151 176.442 176.600 -0.011 0.000 1.028 133 K CA 0.779 57.059 56.287 -0.013 0.000 0.753 133 K CB -1.105 31.388 32.500 -0.011 0.000 1.288 133 K HN 0.897 nan 8.250 nan 0.000 0.473 134 D N -2.787 117.606 120.400 -0.012 0.000 2.394 134 D HA -0.177 4.543 4.640 0.132 0.000 0.169 134 D C 0.126 176.421 176.300 -0.008 0.000 1.214 134 D CA 1.700 55.695 54.000 -0.009 0.000 1.131 134 D CB -0.794 40.002 40.800 -0.007 0.000 1.157 134 D HN 0.265 nan 8.370 nan 0.000 0.455 135 V N 1.612 121.520 119.914 -0.009 0.000 2.572 135 V HA 0.118 4.317 4.120 0.132 0.000 0.291 135 V C 0.851 176.939 176.094 -0.011 0.000 1.039 135 V CA -0.450 61.845 62.300 -0.008 0.000 1.055 135 V CB 1.127 32.946 31.823 -0.007 0.000 0.969 135 V HN 0.178 nan 8.190 nan 0.000 0.482 136 L N 6.972 128.190 121.223 -0.008 0.000 2.433 136 L HA 0.183 4.602 4.340 0.132 0.000 0.275 136 L C 0.920 177.779 176.870 -0.019 0.000 1.128 136 L CA 0.606 55.438 54.840 -0.012 0.000 0.875 136 L CB 1.074 43.130 42.059 -0.004 0.000 1.171 136 L HN 0.628 nan 8.230 nan 0.000 0.463 137 V N 2.226 122.121 119.914 -0.033 0.000 3.661 137 V HA 0.743 4.942 4.120 0.132 0.000 0.271 137 V C 0.726 176.769 176.094 -0.085 0.000 1.315 137 V CA 0.628 62.897 62.300 -0.052 0.000 1.072 137 V CB -0.493 31.299 31.823 -0.051 0.000 0.830 137 V HN 0.890 nan 8.190 nan 0.000 0.443 138 G N 0.544 109.302 108.800 -0.069 0.000 2.441 138 G HA2 0.608 4.647 3.960 0.132 0.000 0.294 138 G HA3 0.608 4.647 3.960 0.132 0.000 0.294 138 G C -1.673 173.192 174.900 -0.059 0.000 1.393 138 G CA -0.271 44.779 45.100 -0.083 0.000 0.796 138 G HN 0.832 nan 8.290 nan 0.000 0.494 139 I N -2.272 118.260 120.570 -0.063 0.000 2.865 139 I HA 0.769 5.018 4.170 0.132 0.000 0.302 139 I C -1.038 175.019 176.117 -0.099 0.000 1.140 139 I CA -1.487 59.777 61.300 -0.061 0.000 1.021 139 I CB 2.483 40.463 38.000 -0.033 0.000 1.233 139 I HN 0.393 nan 8.210 nan 0.000 0.427 140 I N 3.944 124.445 120.570 -0.114 0.000 2.339 140 I HA 0.448 4.698 4.170 0.132 0.000 0.290 140 I C 0.196 176.213 176.117 -0.167 0.000 0.994 140 I CA -0.206 60.981 61.300 -0.189 0.000 1.191 140 I CB 1.835 39.721 38.000 -0.190 0.000 1.343 140 I HN 0.815 nan 8.210 nan 0.000 0.458 141 T N -0.413 114.029 114.554 -0.187 0.000 2.888 141 T HA 0.309 4.738 4.350 0.132 0.000 0.288 141 T C 0.586 175.286 174.700 -0.002 0.000 1.063 141 T CA -0.744 61.292 62.100 -0.107 0.000 1.010 141 T CB 1.894 70.720 68.868 -0.070 0.000 1.214 141 T HN 0.386 nan 8.240 nan 0.000 0.533 142 D N 0.930 121.408 120.400 0.131 0.000 2.149 142 D HA -0.115 4.604 4.640 0.132 0.000 0.194 142 D C 2.249 178.644 176.300 0.157 0.000 1.001 142 D CA 1.695 55.839 54.000 0.241 0.000 0.849 142 D CB -0.543 40.360 40.800 0.172 0.000 0.939 142 D HN 0.555 nan 8.370 nan 0.000 0.449 143 S N 0.671 116.416 115.700 0.076 0.000 2.383 143 S HA -0.155 4.394 4.470 0.132 0.000 0.229 143 S C 1.423 176.022 174.600 -0.003 0.000 1.030 143 S CA 1.105 59.331 58.200 0.044 0.000 1.002 143 S CB -0.181 63.042 63.200 0.037 0.000 0.829 143 S HN 0.302 nan 8.310 nan 0.000 0.467 144 D N 0.720 121.062 120.400 -0.097 0.000 2.144 144 D HA -0.041 4.678 4.640 0.132 0.000 0.200 144 D C 1.539 177.722 176.300 -0.196 0.000 0.978 144 D CA 0.910 54.790 54.000 -0.200 0.000 0.833 144 D CB -0.306 40.283 40.800 -0.351 0.000 0.961 144 D HN 0.358 nan 8.370 nan 0.000 0.470 145 F N 1.072 121.024 119.950 0.005 0.000 2.186 145 F HA -0.126 4.455 4.527 0.090 0.000 0.299 145 F C 2.538 178.343 175.800 0.009 0.000 1.090 145 F CA 0.275 58.279 58.000 0.006 0.000 1.307 145 F CB -0.937 38.068 39.000 0.007 0.000 1.019 145 F HN -0.184 nan 8.300 nan 0.000 0.489 146 V N -0.458 119.564 119.914 0.179 0.000 2.287 146 V HA -0.337 3.862 4.120 0.132 0.000 0.248 146 V C 2.307 178.443 176.094 0.071 0.000 1.053 146 V CA 2.476 64.840 62.300 0.106 0.000 1.027 146 V CB -1.236 30.634 31.823 0.077 0.000 0.646 146 V HN 0.363 nan 8.190 nan 0.000 0.447 147 T N -0.127 114.453 114.554 0.044 0.000 2.708 147 T HA -0.173 4.257 4.350 0.132 0.000 0.266 147 T C 1.869 176.587 174.700 0.030 0.000 1.037 147 T CA 1.896 64.010 62.100 0.023 0.000 1.146 147 T CB -0.315 68.551 68.868 -0.003 0.000 0.865 147 T HN 0.307 nan 8.240 nan 0.000 0.435 148 I N 1.161 121.755 120.570 0.040 0.000 2.315 148 I HA -0.039 4.210 4.170 0.132 0.000 0.248 148 I C 2.493 178.652 176.117 0.071 0.000 1.117 148 I CA 0.747 62.078 61.300 0.053 0.000 1.404 148 I CB -0.467 37.570 38.000 0.061 0.000 1.071 148 I HN 0.183 nan 8.210 nan 0.000 0.419 149 A N 0.417 123.291 122.820 0.090 0.000 1.902 149 A HA -0.199 4.200 4.320 0.132 0.000 0.217 149 A C 2.311 179.922 177.584 0.045 0.000 1.181 149 A CA 1.944 54.022 52.037 0.068 0.000 0.623 149 A CB -0.969 18.073 19.000 0.071 0.000 0.818 149 A HN 0.456 nan 8.150 nan 0.000 0.443 150 I N 0.045 120.640 120.570 0.041 0.000 2.163 150 I HA -0.328 3.921 4.170 0.132 0.000 0.243 150 I C 2.247 178.378 176.117 0.025 0.000 1.085 150 I CA 1.896 63.214 61.300 0.029 0.000 1.347 150 I CB -0.614 37.402 38.000 0.027 0.000 1.044 150 I HN 0.452 nan 8.210 nan 0.000 0.408 151 N N 0.652 119.367 118.700 0.025 0.000 2.166 151 N HA -0.144 4.676 4.740 0.132 0.000 0.186 151 N C 1.921 177.443 175.510 0.020 0.000 1.019 151 N CA 0.930 53.991 53.050 0.020 0.000 0.856 151 N CB -0.114 38.383 38.487 0.017 0.000 0.993 151 N HN 0.262 nan 8.380 nan 0.000 0.426 152 L N 0.644 121.883 121.223 0.026 0.000 2.056 152 L HA -0.121 4.298 4.340 0.132 0.000 0.207 152 L C 2.099 178.981 176.870 0.020 0.000 1.078 152 L CA 0.846 55.701 54.840 0.024 0.000 0.749 152 L CB -0.357 41.721 42.059 0.031 0.000 0.901 152 L HN 0.200 nan 8.230 nan 0.000 0.433 153 L N -0.538 120.698 121.223 0.020 0.000 2.056 153 L HA -0.197 4.222 4.340 0.132 0.000 0.207 153 L C 2.543 179.421 176.870 0.014 0.000 1.078 153 L CA 1.244 56.094 54.840 0.016 0.000 0.749 153 L CB -0.455 41.614 42.059 0.017 0.000 0.901 153 L HN 0.257 nan 8.230 nan 0.000 0.433 154 E N -0.125 120.084 120.200 0.014 0.000 2.085 154 E HA -0.282 4.147 4.350 0.132 0.000 0.194 154 E C 2.096 178.702 176.600 0.010 0.000 0.994 154 E CA 1.265 57.672 56.400 0.012 0.000 0.801 154 E CB -0.198 29.509 29.700 0.012 0.000 0.743 154 E HN 0.244 nan 8.360 nan 0.000 0.453 155 L N 1.388 122.618 121.223 0.011 0.000 2.017 155 L HA -0.230 4.189 4.340 0.132 0.000 0.208 155 L C 2.115 178.991 176.870 0.009 0.000 1.073 155 L CA 1.824 56.670 54.840 0.010 0.000 0.745 155 L CB -0.367 41.699 42.059 0.011 0.000 0.894 155 L HN 0.065 nan 8.230 nan 0.000 0.432 156 Q N -0.737 119.069 119.800 0.010 0.000 2.124 156 Q HA -0.232 4.187 4.340 0.132 0.000 0.202 156 Q C 2.122 178.127 176.000 0.007 0.000 0.977 156 Q CA 1.928 57.736 55.803 0.009 0.000 0.850 156 Q CB -0.135 28.609 28.738 0.009 0.000 0.901 156 Q HN 0.633 nan 8.270 nan 0.000 0.429 157 E N 0.705 120.910 120.200 0.008 0.000 2.072 157 E HA -0.107 4.322 4.350 0.132 0.000 0.191 157 E C 0.303 176.907 176.600 0.006 0.000 0.985 157 E CA 0.561 56.966 56.400 0.007 0.000 0.801 157 E CB 0.166 29.870 29.700 0.007 0.000 0.750 157 E HN 0.377 nan 8.360 nan 0.000 0.452 158 E N 0.000 120.204 120.200 0.006 0.000 2.725 158 E HA 0.000 4.429 4.350 0.132 0.000 0.291 158 E CA 0.000 56.404 56.400 0.006 0.000 0.976 158 E CB 0.000 29.704 29.700 0.006 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440