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 2owp_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXEVNQPDIV AQVQAAFVEY ERALVENDIE AXNALFWHTP ETVRYGIAEV DATA SEQUENCE QHGGEAIRAW RERCEPVPKS RKLHRTVVTT FGTDFATVST EFTSDATPLL DATA SEQUENCE GRQXQTWARL SPADGWKIVA AHVSLIAXP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.934 174.900 0.056 0.000 0.946 0 G CA 0.000 45.119 45.100 0.031 0.000 0.502 3 V N 4.496 124.409 119.914 -0.001 0.000 2.461 3 V HA 0.227 4.347 4.120 -0.000 0.000 0.275 3 V C 0.324 176.341 176.094 -0.130 0.000 1.047 3 V CA -0.327 61.913 62.300 -0.100 0.000 0.955 3 V CB 1.069 32.846 31.823 -0.075 0.000 0.988 3 V HN 0.857 nan 8.190 nan 0.000 0.471 4 N N 3.114 121.691 118.700 -0.204 0.000 2.756 4 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 4 N C 0.229 175.678 175.510 -0.103 0.000 1.062 4 N CA 0.697 53.644 53.050 -0.171 0.000 0.696 4 N CB -0.796 37.595 38.487 -0.161 0.000 0.946 4 N HN 0.855 nan 8.380 nan 0.000 0.548 5 Q N -0.113 119.644 119.800 -0.072 0.000 2.263 5 Q HA -0.016 4.324 4.340 -0.000 0.000 0.289 5 Q C -1.152 174.818 176.000 -0.051 0.000 1.061 5 Q CA -0.966 54.814 55.803 -0.039 0.000 0.927 5 Q CB 0.605 29.340 28.738 -0.006 0.000 1.154 5 Q HN 0.197 nan 8.270 nan 0.000 0.378 6 P HA -0.192 nan 4.420 nan 0.000 0.216 6 P C 0.247 177.517 177.300 -0.050 0.000 1.150 6 P CA 1.171 64.239 63.100 -0.053 0.000 0.837 6 P CB 0.296 31.972 31.700 -0.039 0.000 0.786 7 D N -0.888 119.496 120.400 -0.027 0.000 2.144 7 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 7 D C 1.886 178.175 176.300 -0.019 0.000 0.984 7 D CA 0.992 54.984 54.000 -0.014 0.000 0.834 7 D CB -0.422 40.386 40.800 0.013 0.000 0.955 7 D HN 0.106 nan 8.370 nan 0.000 0.465 8 I N 0.601 121.163 120.570 -0.013 0.000 2.286 8 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 8 I C 2.548 178.565 176.117 -0.167 0.000 1.104 8 I CA 0.500 61.795 61.300 -0.007 0.000 1.397 8 I CB -1.153 36.891 38.000 0.074 0.000 1.072 8 I HN -0.096 nan 8.210 nan 0.000 0.417 9 V N 1.727 121.539 119.914 -0.169 0.000 2.332 9 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 9 V C 2.877 178.826 176.094 -0.243 0.000 1.055 9 V CA 1.907 64.067 62.300 -0.233 0.000 1.038 9 V CB -1.119 30.595 31.823 -0.181 0.000 0.651 9 V HN 0.455 nan 8.190 nan 0.000 0.450 10 A N -0.901 121.817 122.820 -0.170 0.000 1.902 10 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 10 A C 2.174 179.646 177.584 -0.186 0.000 1.181 10 A CA 1.879 53.829 52.037 -0.145 0.000 0.623 10 A CB -0.458 18.491 19.000 -0.086 0.000 0.818 10 A HN 0.623 nan 8.150 nan 0.000 0.443 11 Q N -0.467 119.215 119.800 -0.197 0.000 2.061 11 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 11 Q C 2.150 177.820 176.000 -0.550 0.000 0.984 11 Q CA 1.859 57.516 55.803 -0.244 0.000 0.846 11 Q CB -0.402 28.290 28.738 -0.076 0.000 0.902 11 Q HN 0.496 nan 8.270 nan 0.000 0.421 12 V N 1.114 120.546 119.914 -0.804 0.000 2.358 12 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 12 V C 2.303 177.986 176.094 -0.684 0.000 1.047 12 V CA 1.570 63.225 62.300 -1.075 0.000 1.035 12 V CB -0.623 30.508 31.823 -1.154 0.000 0.658 12 V HN 0.368 nan 8.190 nan 0.000 0.452 13 Q N 0.061 119.609 119.800 -0.420 0.000 2.096 13 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 13 Q C 2.491 178.404 176.000 -0.145 0.000 0.982 13 Q CA 2.055 57.736 55.803 -0.204 0.000 0.850 13 Q CB -0.571 28.081 28.738 -0.143 0.000 0.901 13 Q HN 0.664 nan 8.270 nan 0.000 0.422 14 A N 1.132 123.840 122.820 -0.187 0.000 1.877 14 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 14 A C 2.350 179.862 177.584 -0.121 0.000 1.186 14 A CA 1.983 53.947 52.037 -0.122 0.000 0.620 14 A CB -0.702 18.241 19.000 -0.094 0.000 0.822 14 A HN 0.391 nan 8.150 nan 0.000 0.443 15 A N -1.252 121.431 122.820 -0.229 0.000 1.898 15 A HA 0.008 4.327 4.320 -0.000 0.000 0.216 15 A C 2.048 179.554 177.584 -0.130 0.000 1.181 15 A CA 1.588 53.515 52.037 -0.183 0.000 0.620 15 A CB -0.730 18.067 19.000 -0.338 0.000 0.819 15 A HN 0.701 nan 8.150 nan 0.000 0.442 16 F N 0.872 120.527 119.950 -0.492 0.000 2.095 16 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 16 F C 2.124 177.952 175.800 0.047 0.000 1.104 16 F CA 2.051 59.933 58.000 -0.197 0.000 1.232 16 F CB -0.402 38.405 39.000 -0.322 0.000 0.987 16 F HN 0.015 nan 8.300 nan 0.000 0.475 17 V N 0.285 120.062 119.914 -0.228 0.000 2.667 17 V HA -0.181 3.938 4.120 -0.000 0.000 0.252 17 V C 2.235 178.224 176.094 -0.174 0.000 1.065 17 V CA 1.702 63.826 62.300 -0.294 0.000 1.083 17 V CB -0.522 31.227 31.823 -0.123 0.000 0.692 17 V HN 0.346 nan 8.190 nan 0.000 0.468 18 E N 0.134 120.294 120.200 -0.065 0.000 2.106 18 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 18 E C 2.019 178.648 176.600 0.047 0.000 0.984 18 E CA 1.543 57.945 56.400 0.003 0.000 0.806 18 E CB -0.486 29.250 29.700 0.060 0.000 0.750 18 E HN 0.636 nan 8.360 nan 0.000 0.458 19 Y N 1.288 121.587 120.300 -0.000 0.000 2.181 19 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 19 Y C 2.000 177.857 175.900 -0.072 0.000 1.146 19 Y CA 2.040 60.174 58.100 0.056 0.000 1.164 19 Y CB 0.016 38.624 38.460 0.247 0.000 0.982 19 Y HN 0.056 nan 8.280 nan 0.000 0.515 20 E N 0.204 120.292 120.200 -0.187 0.000 2.085 20 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 20 E C 2.329 178.800 176.600 -0.216 0.000 0.994 20 E CA 1.182 57.421 56.400 -0.268 0.000 0.801 20 E CB -0.409 29.058 29.700 -0.388 0.000 0.743 20 E HN 0.479 nan 8.360 nan 0.000 0.453 21 R N 0.681 121.076 120.500 -0.174 0.000 2.080 21 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 21 R C 2.262 178.473 176.300 -0.150 0.000 1.137 21 R CA 1.537 57.558 56.100 -0.132 0.000 0.943 21 R CB -0.280 29.965 30.300 -0.091 0.000 0.846 21 R HN 0.122 nan 8.270 nan 0.000 0.431 22 A N 1.387 124.101 122.820 -0.177 0.000 1.917 22 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 22 A C 2.309 179.735 177.584 -0.263 0.000 1.182 22 A CA 1.556 53.467 52.037 -0.210 0.000 0.633 22 A CB -0.679 18.172 19.000 -0.248 0.000 0.819 22 A HN 0.387 nan 8.150 nan 0.000 0.448 23 L N -0.786 120.225 121.223 -0.353 0.000 1.989 23 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 23 L C 2.595 179.356 176.870 -0.183 0.000 1.071 23 L CA 1.495 56.164 54.840 -0.285 0.000 0.749 23 L CB -0.527 41.373 42.059 -0.265 0.000 0.890 23 L HN 0.276 nan 8.230 nan 0.000 0.431 24 V N -0.399 119.419 119.914 -0.160 0.000 2.407 24 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 24 V C 2.023 178.057 176.094 -0.100 0.000 1.055 24 V CA 1.728 63.959 62.300 -0.115 0.000 1.049 24 V CB -0.490 31.273 31.823 -0.100 0.000 0.662 24 V HN 0.473 nan 8.190 nan 0.000 0.455 25 E N -0.263 119.874 120.200 -0.105 0.000 2.489 25 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 25 E C 0.590 177.134 176.600 -0.093 0.000 1.057 25 E CA -0.077 56.271 56.400 -0.087 0.000 0.866 25 E CB -0.241 29.413 29.700 -0.077 0.000 0.916 25 E HN 0.632 nan 8.360 nan 0.000 0.500 26 N N 2.361 120.992 118.700 -0.115 0.000 2.705 26 N HA -0.173 4.567 4.740 -0.000 0.000 0.255 26 N C -0.910 174.532 175.510 -0.115 0.000 1.008 26 N CA 0.125 53.099 53.050 -0.127 0.000 0.742 26 N CB -0.535 37.881 38.487 -0.118 0.000 0.906 26 N HN 0.105 nan 8.380 nan 0.000 0.541 27 D N 1.373 121.704 120.400 -0.115 0.000 2.483 27 D HA 0.185 4.825 4.640 -0.000 0.000 0.220 27 D C 1.501 177.748 176.300 -0.088 0.000 1.173 27 D CA -0.405 53.541 54.000 -0.089 0.000 0.964 27 D CB -0.012 40.742 40.800 -0.078 0.000 1.046 27 D HN 0.394 nan 8.370 nan 0.000 0.517 28 I N 1.619 122.138 120.570 -0.085 0.000 2.208 28 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 28 I C 2.247 178.342 176.117 -0.038 0.000 1.097 28 I CA 0.892 62.146 61.300 -0.076 0.000 1.363 28 I CB 0.009 37.955 38.000 -0.089 0.000 1.051 28 I HN 0.427 nan 8.210 nan 0.000 0.413 29 E N 1.218 121.400 120.200 -0.030 0.000 2.077 29 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 29 E C 1.325 177.938 176.600 0.022 0.000 0.989 29 E CA 0.821 57.216 56.400 -0.009 0.000 0.800 29 E CB 0.075 29.768 29.700 -0.011 0.000 0.746 29 E HN 0.495 nan 8.360 nan 0.000 0.452 33 A N 0.893 123.805 122.820 0.154 0.000 1.972 33 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 33 A C 1.681 179.395 177.584 0.217 0.000 1.169 33 A CA 1.102 53.234 52.037 0.158 0.000 0.635 33 A CB -0.414 18.666 19.000 0.134 0.000 0.810 33 A HN 0.236 nan 8.150 nan 0.000 0.446 34 L N -2.406 118.988 121.223 0.285 0.000 2.640 34 L HA 0.338 4.678 4.340 -0.000 0.000 0.230 34 L C -0.158 176.792 176.870 0.134 0.000 1.123 34 L CA -0.304 54.703 54.840 0.278 0.000 0.900 34 L CB 0.278 42.589 42.059 0.420 0.000 1.146 34 L HN 0.306 nan 8.230 nan 0.000 0.484 35 F N -0.498 119.506 119.950 0.090 0.000 2.458 35 F HA 0.334 4.861 4.527 -0.000 0.000 0.336 35 F C -0.182 175.730 175.800 0.187 0.000 1.114 35 F CA -1.157 56.869 58.000 0.044 0.000 0.987 35 F CB 1.215 40.266 39.000 0.086 0.000 1.130 35 F HN -0.124 nan 8.300 nan 0.000 0.458 36 W N 5.921 127.260 121.300 0.064 0.000 2.295 36 W HA 0.043 4.703 4.660 -0.000 0.000 0.335 36 W C -0.514 176.171 176.519 0.277 0.000 1.351 36 W CA 0.059 57.474 57.345 0.118 0.000 1.273 36 W CB -0.112 29.342 29.460 -0.011 0.000 1.214 36 W HN 0.472 nan 8.180 nan 0.000 0.563 37 H N 4.050 123.109 119.070 -0.018 0.000 2.418 37 H HA 0.377 4.933 4.556 -0.000 0.000 0.238 37 H C -0.470 174.655 175.328 -0.339 0.000 1.403 37 H CA 0.082 56.063 56.048 -0.111 0.000 1.419 37 H CB 0.063 29.832 29.762 0.011 0.000 1.463 37 H HN 0.259 nan 8.280 nan 0.000 0.515 38 T N 0.432 114.530 114.554 -0.760 0.000 2.864 38 T HA 0.278 4.628 4.350 -0.000 0.000 0.299 38 T C -2.284 172.072 174.700 -0.573 0.000 1.166 38 T CA -2.202 59.449 62.100 -0.748 0.000 1.007 38 T CB 1.817 70.021 68.868 -1.108 0.000 1.219 38 T HN -0.022 nan 8.240 nan 0.000 0.506 39 P HA 0.004 nan 4.420 nan 0.000 0.221 39 P C 0.812 177.981 177.300 -0.219 0.000 1.145 39 P CA 0.919 63.868 63.100 -0.253 0.000 0.795 39 P CB 0.055 31.651 31.700 -0.173 0.000 0.775 40 E N -1.671 118.341 120.200 -0.314 0.000 2.435 40 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 40 E C 0.385 176.936 176.600 -0.083 0.000 1.029 40 E CA 0.465 56.768 56.400 -0.161 0.000 0.865 40 E CB -0.966 28.695 29.700 -0.065 0.000 0.833 40 E HN 0.194 nan 8.360 nan 0.000 0.510 41 T N 0.699 115.120 114.554 -0.222 0.000 2.928 41 T HA 0.243 4.593 4.350 -0.000 0.000 0.305 41 T C -0.019 174.701 174.700 0.035 0.000 1.035 41 T CA -0.084 62.035 62.100 0.031 0.000 1.145 41 T CB 1.048 69.945 68.868 0.049 0.000 0.963 41 T HN -0.203 nan 8.240 nan 0.000 0.545 42 V N 3.770 123.705 119.914 0.035 0.000 2.588 42 V HA 0.597 4.717 4.120 -0.000 0.000 0.304 42 V C -0.033 175.946 176.094 -0.192 0.000 1.042 42 V CA -0.967 61.241 62.300 -0.153 0.000 0.877 42 V CB 1.977 33.635 31.823 -0.275 0.000 0.996 42 V HN 0.782 nan 8.190 nan 0.000 0.425 43 R N 3.142 123.473 120.500 -0.282 0.000 2.502 43 R HA 0.517 4.857 4.340 -0.000 0.000 0.300 43 R C -2.021 174.123 176.300 -0.260 0.000 0.984 43 R CA -0.585 55.384 56.100 -0.220 0.000 0.882 43 R CB 1.300 31.504 30.300 -0.160 0.000 1.180 43 R HN 0.616 nan 8.270 nan 0.000 0.444 44 Y N 2.429 122.605 120.300 -0.207 0.000 2.385 44 Y HA 0.454 5.004 4.550 -0.000 0.000 0.341 44 Y C 0.868 176.678 175.900 -0.149 0.000 0.965 44 Y CA -0.806 57.124 58.100 -0.282 0.000 1.180 44 Y CB 1.740 39.865 38.460 -0.557 0.000 1.139 44 Y HN 0.749 nan 8.280 nan 0.000 0.502 45 G N 2.168 110.942 108.800 -0.043 0.000 2.642 45 G HA2 0.392 4.351 3.960 -0.000 0.000 0.291 45 G HA3 0.392 4.351 3.960 -0.000 0.000 0.291 45 G C 0.933 175.861 174.900 0.047 0.000 1.345 45 G CA -0.760 44.309 45.100 -0.053 0.000 1.043 45 G HN 0.652 nan 8.290 nan 0.000 0.528 46 I N 0.058 120.686 120.570 0.095 0.000 2.264 46 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 46 I C 2.266 178.430 176.117 0.078 0.000 1.111 46 I CA 1.913 63.291 61.300 0.131 0.000 1.382 46 I CB 0.078 38.186 38.000 0.179 0.000 1.060 46 I HN 0.436 nan 8.210 nan 0.000 0.418 47 A N -0.190 122.659 122.820 0.047 0.000 2.592 47 A HA 0.254 4.574 4.320 -0.000 0.000 0.290 47 A C 0.062 177.639 177.584 -0.012 0.000 0.998 47 A CA -0.326 51.730 52.037 0.031 0.000 0.983 47 A CB 0.050 19.088 19.000 0.063 0.000 1.240 47 A HN 0.306 nan 8.150 nan 0.000 0.535 48 E N -0.906 119.252 120.200 -0.071 0.000 2.423 48 E HA 0.581 4.931 4.350 -0.000 0.000 0.280 48 E C -2.017 174.488 176.600 -0.158 0.000 1.030 48 E CA -0.668 55.657 56.400 -0.125 0.000 0.812 48 E CB 1.194 30.785 29.700 -0.181 0.000 1.313 48 E HN 0.143 nan 8.360 nan 0.000 0.456 49 V N 0.872 120.698 119.914 -0.147 0.000 2.638 49 V HA 0.448 4.567 4.120 -0.000 0.000 0.306 49 V C -1.005 174.960 176.094 -0.215 0.000 1.052 49 V CA -0.655 61.572 62.300 -0.121 0.000 0.885 49 V CB 1.666 33.448 31.823 -0.069 0.000 0.999 49 V HN 0.622 nan 8.190 nan 0.000 0.424 50 Q N 2.387 121.995 119.800 -0.319 0.000 2.304 50 Q HA 0.573 4.913 4.340 -0.000 0.000 0.270 50 Q C -1.421 174.349 176.000 -0.383 0.000 1.035 50 Q CA -0.499 55.131 55.803 -0.288 0.000 0.781 50 Q CB 2.394 30.975 28.738 -0.262 0.000 1.261 50 Q HN 0.840 nan 8.270 nan 0.000 0.444 51 H N 0.812 119.852 119.070 -0.050 0.000 2.551 51 H HA 0.696 5.252 4.556 -0.000 0.000 0.321 51 H C 0.037 175.320 175.328 -0.074 0.000 1.028 51 H CA 0.021 56.035 56.048 -0.056 0.000 1.215 51 H CB 1.715 31.458 29.762 -0.032 0.000 1.414 51 H HN 0.846 nan 8.280 nan 0.000 0.480 52 G N 1.115 109.912 108.800 -0.006 0.000 2.788 52 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 52 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 52 G C 1.065 175.899 174.900 -0.110 0.000 1.147 52 G CA -0.406 44.638 45.100 -0.093 0.000 0.755 52 G HN 0.880 nan 8.290 nan 0.000 0.634 53 G N -0.094 108.582 108.800 -0.207 0.000 2.475 53 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.220 53 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.220 53 G C 1.292 176.212 174.900 0.032 0.000 1.125 53 G CA 1.762 46.792 45.100 -0.117 0.000 0.755 53 G HN 0.847 nan 8.290 nan 0.000 0.565 54 E N 0.171 120.333 120.200 -0.063 0.000 2.072 54 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 54 E C 2.946 179.587 176.600 0.068 0.000 0.985 54 E CA 0.722 57.163 56.400 0.069 0.000 0.801 54 E CB -0.147 29.553 29.700 0.001 0.000 0.750 54 E HN 0.415 nan 8.360 nan 0.000 0.452 55 A N 0.993 123.831 122.820 0.030 0.000 1.902 55 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 55 A C 2.132 179.762 177.584 0.076 0.000 1.181 55 A CA 1.034 53.098 52.037 0.045 0.000 0.623 55 A CB -0.561 18.448 19.000 0.016 0.000 0.818 55 A HN 0.153 nan 8.150 nan 0.000 0.443 56 I N -0.893 119.697 120.570 0.033 0.000 2.179 56 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 56 I C 2.801 179.005 176.117 0.144 0.000 1.088 56 I CA 1.492 62.813 61.300 0.036 0.000 1.357 56 I CB -0.374 37.539 38.000 -0.145 0.000 1.051 56 I HN 0.289 nan 8.210 nan 0.000 0.409 57 R N 0.647 121.208 120.500 0.101 0.000 2.096 57 R HA -0.122 4.217 4.340 -0.000 0.000 0.235 57 R C 2.439 178.776 176.300 0.061 0.000 1.127 57 R CA 1.440 57.581 56.100 0.069 0.000 0.968 57 R CB -0.432 29.904 30.300 0.060 0.000 0.861 57 R HN 0.382 nan 8.270 nan 0.000 0.440 58 A N 0.417 123.290 122.820 0.089 0.000 1.930 58 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 58 A C 1.869 179.505 177.584 0.087 0.000 1.175 58 A CA 1.128 53.206 52.037 0.069 0.000 0.627 58 A CB -0.765 18.279 19.000 0.074 0.000 0.815 58 A HN 0.620 nan 8.150 nan 0.000 0.443 59 W N 0.932 122.212 121.300 -0.035 0.000 2.355 59 W HA -0.166 4.493 4.660 -0.000 0.000 0.309 59 W C 2.228 178.722 176.519 -0.041 0.000 1.206 59 W CA 1.864 59.187 57.345 -0.036 0.000 1.284 59 W CB -0.216 29.218 29.460 -0.043 0.000 1.145 59 W HN 0.215 nan 8.180 nan 0.000 0.502 60 R N 0.174 120.511 120.500 -0.272 0.000 2.139 60 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 60 R C 1.878 177.939 176.300 -0.399 0.000 1.145 60 R CA 1.651 57.438 56.100 -0.521 0.000 0.976 60 R CB -0.604 29.574 30.300 -0.203 0.000 0.866 60 R HN 0.279 nan 8.270 nan 0.000 0.449 61 E N 0.382 120.440 120.200 -0.236 0.000 2.268 61 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 61 E C 1.784 178.272 176.600 -0.186 0.000 0.995 61 E CA 1.066 57.364 56.400 -0.170 0.000 0.836 61 E CB 0.060 29.704 29.700 -0.094 0.000 0.763 61 E HN 0.534 nan 8.360 nan 0.000 0.491 62 R N -0.111 120.245 120.500 -0.241 0.000 2.419 62 R HA 0.142 4.482 4.340 -0.000 0.000 0.235 62 R C 1.277 177.432 176.300 -0.241 0.000 0.899 62 R CA 0.091 56.080 56.100 -0.184 0.000 1.048 62 R CB -0.587 29.654 30.300 -0.099 0.000 1.182 62 R HN 0.083 nan 8.270 nan 0.000 0.544 63 C N 1.147 120.171 119.300 -0.459 0.000 2.595 63 C HA 0.429 4.889 4.460 -0.000 0.000 0.384 63 C C 0.537 175.362 174.990 -0.275 0.000 1.289 63 C CA -1.042 57.700 59.018 -0.460 0.000 2.372 63 C CB 0.978 28.091 27.740 -1.044 0.000 2.593 63 C HN 0.409 nan 8.230 nan 0.000 0.639 64 E N 2.697 122.813 120.200 -0.140 0.000 2.384 64 E HA 0.409 4.759 4.350 -0.000 0.000 0.266 64 E C -1.811 174.726 176.600 -0.104 0.000 1.012 64 E CA -0.874 55.475 56.400 -0.085 0.000 0.901 64 E CB 0.356 30.046 29.700 -0.016 0.000 0.967 64 E HN 0.669 nan 8.360 nan 0.000 0.435 65 P HA 0.006 nan 4.420 nan 0.000 0.272 65 P C -0.562 176.708 177.300 -0.051 0.000 1.240 65 P CA -0.454 62.587 63.100 -0.098 0.000 0.791 65 P CB 0.333 31.980 31.700 -0.090 0.000 0.978 66 V N -1.567 118.315 119.914 -0.054 0.000 2.999 66 V HA 0.225 4.345 4.120 -0.000 0.000 0.307 66 V C -2.061 174.019 176.094 -0.025 0.000 1.084 66 V CA -1.441 60.838 62.300 -0.035 0.000 1.155 66 V CB -0.979 30.798 31.823 -0.077 0.000 0.975 66 V HN 0.485 nan 8.190 nan 0.000 0.490 67 P HA 0.193 nan 4.420 nan 0.000 0.268 67 P C 0.221 177.518 177.300 -0.004 0.000 1.204 67 P CA -0.303 62.804 63.100 0.012 0.000 0.768 67 P CB 0.671 32.399 31.700 0.047 0.000 0.842 68 K N 1.456 121.851 120.400 -0.008 0.000 2.209 68 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 68 K C 1.667 178.264 176.600 -0.005 0.000 1.048 68 K CA 1.527 57.805 56.287 -0.016 0.000 0.940 68 K CB -0.737 31.753 32.500 -0.016 0.000 0.729 68 K HN 0.600 nan 8.250 nan 0.000 0.451 69 S N 0.698 116.406 115.700 0.013 0.000 2.607 69 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 69 S C 0.881 175.506 174.600 0.043 0.000 0.969 69 S CA -0.278 57.938 58.200 0.028 0.000 0.927 69 S CB -0.278 62.946 63.200 0.039 0.000 0.772 69 S HN 0.174 nan 8.310 nan 0.000 0.533 70 R N 2.199 122.719 120.500 0.033 0.000 2.537 70 R HA 0.102 4.441 4.340 -0.000 0.000 0.281 70 R C -0.304 176.013 176.300 0.028 0.000 0.988 70 R CA 0.507 56.636 56.100 0.048 0.000 1.077 70 R CB 0.264 30.550 30.300 -0.024 0.000 0.932 70 R HN 0.323 nan 8.270 nan 0.000 0.409 71 K N 4.993 125.428 120.400 0.057 0.000 2.471 71 K HA 0.243 4.563 4.320 -0.000 0.000 0.252 71 K C -1.358 175.156 176.600 -0.144 0.000 0.938 71 K CA -0.844 55.410 56.287 -0.055 0.000 0.796 71 K CB 1.038 33.501 32.500 -0.061 0.000 1.161 71 K HN 0.299 nan 8.250 nan 0.000 0.425 72 L N 4.260 125.383 121.223 -0.168 0.000 2.375 72 L HA 0.374 4.713 4.340 -0.000 0.000 0.271 72 L C -0.122 176.531 176.870 -0.361 0.000 1.107 72 L CA 0.106 54.896 54.840 -0.084 0.000 0.806 72 L CB 0.852 42.952 42.059 0.069 0.000 1.146 72 L HN 0.617 nan 8.230 nan 0.000 0.447 73 H N 3.051 122.206 119.070 0.142 0.000 2.851 73 H HA 0.415 4.971 4.556 -0.000 0.000 0.372 73 H C -0.242 175.130 175.328 0.073 0.000 1.158 73 H CA -0.863 55.237 56.048 0.087 0.000 1.159 73 H CB 1.491 31.289 29.762 0.061 0.000 1.757 73 H HN 0.411 nan 8.280 nan 0.000 0.546 74 R N 0.569 121.166 120.500 0.160 0.000 3.205 74 R HA -0.105 4.235 4.340 -0.000 0.000 0.249 74 R C -0.622 175.712 176.300 0.057 0.000 0.937 74 R CA 0.512 56.664 56.100 0.088 0.000 0.641 74 R CB -1.852 28.493 30.300 0.076 0.000 1.114 74 R HN 0.533 nan 8.270 nan 0.000 0.451 75 T N 0.517 115.097 114.554 0.043 0.000 2.814 75 T HA 0.352 4.702 4.350 -0.000 0.000 0.297 75 T C 0.511 175.166 174.700 -0.074 0.000 0.956 75 T CA -0.378 61.712 62.100 -0.017 0.000 1.123 75 T CB 1.566 70.435 68.868 0.001 0.000 0.902 75 T HN 0.067 nan 8.240 nan 0.000 0.528 76 V N 4.528 124.372 119.914 -0.116 0.000 2.409 76 V HA 0.377 4.497 4.120 -0.000 0.000 0.291 76 V C -0.106 175.870 176.094 -0.197 0.000 1.020 76 V CA -0.816 61.411 62.300 -0.122 0.000 0.848 76 V CB 1.753 33.531 31.823 -0.074 0.000 0.990 76 V HN 0.683 nan 8.190 nan 0.000 0.430 77 V N 4.321 124.103 119.914 -0.221 0.000 2.357 77 V HA 0.538 4.657 4.120 -0.000 0.000 0.284 77 V C 0.158 176.099 176.094 -0.254 0.000 1.018 77 V CA -0.081 62.047 62.300 -0.287 0.000 0.841 77 V CB 1.918 33.543 31.823 -0.331 0.000 0.991 77 V HN 0.962 nan 8.190 nan 0.000 0.437 78 T N 3.270 117.667 114.554 -0.261 0.000 2.841 78 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 78 T C -0.021 174.384 174.700 -0.492 0.000 0.991 78 T CA -0.537 61.351 62.100 -0.352 0.000 0.966 78 T CB 1.632 70.334 68.868 -0.278 0.000 0.962 78 T HN 0.828 nan 8.240 nan 0.000 0.438 79 T N 0.243 114.445 114.554 -0.586 0.000 2.885 79 T HA 0.811 5.161 4.350 -0.000 0.000 0.285 79 T C -1.028 173.300 174.700 -0.620 0.000 1.019 79 T CA -0.805 61.030 62.100 -0.442 0.000 1.010 79 T CB 0.822 69.561 68.868 -0.215 0.000 1.022 79 T HN 0.332 nan 8.240 nan 0.000 0.466 80 F N 1.304 121.347 119.950 0.156 0.000 2.499 80 F HA 0.648 5.175 4.527 -0.000 0.000 0.333 80 F C 1.263 177.161 175.800 0.162 0.000 1.138 80 F CA -0.037 58.058 58.000 0.159 0.000 0.945 80 F CB 1.492 40.623 39.000 0.218 0.000 1.181 80 F HN 1.247 nan 8.300 nan 0.000 0.435 81 G N 2.304 111.237 108.800 0.222 0.000 2.566 81 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.280 81 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.280 81 G C 0.933 175.932 174.900 0.165 0.000 1.225 81 G CA 0.525 45.719 45.100 0.156 0.000 0.966 81 G HN 1.015 nan 8.290 nan 0.000 0.560 82 T N -3.685 110.961 114.554 0.154 0.000 3.040 82 T HA 0.388 4.738 4.350 -0.000 0.000 0.250 82 T C 0.957 175.783 174.700 0.210 0.000 1.058 82 T CA 1.426 63.627 62.100 0.168 0.000 0.988 82 T CB 0.474 69.397 68.868 0.092 0.000 0.993 82 T HN 0.406 nan 8.240 nan 0.000 0.519 83 D N -0.368 120.150 120.400 0.196 0.000 2.520 83 D HA 0.354 4.994 4.640 -0.000 0.000 0.223 83 D C -0.915 175.560 176.300 0.291 0.000 1.186 83 D CA -0.211 53.805 54.000 0.026 0.000 0.821 83 D CB 0.781 41.548 40.800 -0.054 0.000 1.072 83 D HN 0.340 nan 8.370 nan 0.000 0.518 84 F N 1.236 121.407 119.950 0.369 0.000 2.588 84 F HA 0.654 5.181 4.527 -0.000 0.000 0.310 84 F C -1.398 174.709 175.800 0.511 0.000 1.082 84 F CA -0.920 57.328 58.000 0.413 0.000 0.929 84 F CB 1.901 41.054 39.000 0.256 0.000 1.254 84 F HN -0.124 nan 8.300 nan 0.000 0.455 85 A N 1.409 124.221 122.820 -0.014 0.000 2.608 85 A HA 0.697 5.017 4.320 -0.000 0.000 0.292 85 A C -1.311 176.216 177.584 -0.096 0.000 1.066 85 A CA -0.297 51.748 52.037 0.013 0.000 0.676 85 A CB 1.339 20.231 19.000 -0.179 0.000 1.277 85 A HN 0.948 nan 8.150 nan 0.000 0.413 86 T N -1.297 113.272 114.554 0.025 0.000 2.841 86 T HA 0.714 5.064 4.350 -0.000 0.000 0.283 86 T C -0.915 173.748 174.700 -0.062 0.000 1.000 86 T CA -0.682 61.433 62.100 0.024 0.000 0.977 86 T CB 1.345 70.269 68.868 0.093 0.000 0.979 86 T HN 1.188 nan 8.240 nan 0.000 0.446 87 V N 2.673 122.563 119.914 -0.041 0.000 2.443 87 V HA 0.603 4.723 4.120 -0.000 0.000 0.293 87 V C -0.273 175.735 176.094 -0.143 0.000 1.021 87 V CA -0.748 61.413 62.300 -0.232 0.000 0.848 87 V CB 1.713 33.231 31.823 -0.509 0.000 0.998 87 V HN 1.095 nan 8.190 nan 0.000 0.424 88 S N 2.960 118.573 115.700 -0.144 0.000 2.478 88 S HA 0.752 5.222 4.470 -0.000 0.000 0.312 88 S C -0.219 174.357 174.600 -0.039 0.000 1.094 88 S CA -0.503 57.670 58.200 -0.046 0.000 1.081 88 S CB 1.841 65.029 63.200 -0.020 0.000 1.007 88 S HN 0.818 nan 8.310 nan 0.000 0.475 89 T N 2.320 116.912 114.554 0.063 0.000 2.900 89 T HA 0.446 4.796 4.350 -0.000 0.000 0.303 89 T C -1.212 173.617 174.700 0.215 0.000 1.142 89 T CA -0.639 61.545 62.100 0.139 0.000 1.007 89 T CB 1.224 70.224 68.868 0.220 0.000 1.156 89 T HN 0.597 nan 8.240 nan 0.000 0.490 90 E N 1.320 121.641 120.200 0.200 0.000 2.250 90 E HA 0.720 5.070 4.350 -0.000 0.000 0.265 90 E C -1.059 175.753 176.600 0.353 0.000 1.033 90 E CA -0.694 55.813 56.400 0.177 0.000 0.888 90 E CB 1.246 31.004 29.700 0.097 0.000 1.151 90 E HN 0.521 nan 8.360 nan 0.000 0.412 91 F N -1.819 118.258 119.950 0.212 0.000 2.665 91 F HA 0.569 5.096 4.527 -0.000 0.000 0.308 91 F C -0.902 175.031 175.800 0.222 0.000 1.112 91 F CA -0.902 57.226 58.000 0.213 0.000 0.972 91 F CB 1.063 40.144 39.000 0.134 0.000 1.295 91 F HN 0.380 nan 8.300 nan 0.000 0.440 92 T N -0.587 114.228 114.554 0.435 0.000 2.907 92 T HA 0.926 5.275 4.350 -0.000 0.000 0.290 92 T C -0.610 174.269 174.700 0.298 0.000 1.066 92 T CA -0.196 62.080 62.100 0.292 0.000 1.012 92 T CB 1.539 70.575 68.868 0.279 0.000 1.184 92 T HN 1.734 nan 8.240 nan 0.000 0.522 93 S N -0.704 115.120 115.700 0.207 0.000 2.636 93 S HA 0.422 4.892 4.470 -0.000 0.000 0.268 93 S C -0.677 173.988 174.600 0.108 0.000 1.159 93 S CA -0.749 57.545 58.200 0.155 0.000 0.815 93 S CB 1.104 64.401 63.200 0.163 0.000 1.130 93 S HN 0.555 nan 8.310 nan 0.000 0.471 94 D N 0.844 121.292 120.400 0.081 0.000 2.347 94 D HA 0.215 4.855 4.640 -0.000 0.000 0.215 94 D C 1.766 178.100 176.300 0.056 0.000 0.976 94 D CA 1.222 55.258 54.000 0.060 0.000 0.884 94 D CB -0.316 40.511 40.800 0.045 0.000 0.915 94 D HN 0.673 nan 8.370 nan 0.000 0.526 95 A N -0.405 122.456 122.820 0.067 0.000 2.169 95 A HA 0.106 4.426 4.320 -0.000 0.000 0.212 95 A C 1.162 178.786 177.584 0.065 0.000 1.153 95 A CA 0.587 52.662 52.037 0.062 0.000 0.756 95 A CB 0.324 19.365 19.000 0.069 0.000 0.813 95 A HN 0.166 nan 8.150 nan 0.000 0.471 96 T N -1.745 112.852 114.554 0.072 0.000 2.932 96 T HA 0.472 4.822 4.350 -0.000 0.000 0.318 96 T C -2.637 172.091 174.700 0.046 0.000 1.265 96 T CA -0.828 61.308 62.100 0.060 0.000 1.036 96 T CB 1.882 70.794 68.868 0.074 0.000 1.209 96 T HN -0.052 nan 8.240 nan 0.000 0.484 97 P HA 0.245 nan 4.420 nan 0.000 0.245 97 P C 0.328 177.628 177.300 -0.000 0.000 1.206 97 P CA 0.034 63.143 63.100 0.015 0.000 0.781 97 P CB 0.160 31.866 31.700 0.010 0.000 0.994 98 L N 0.048 121.270 121.223 -0.001 0.000 2.439 98 L HA 0.227 4.567 4.340 -0.000 0.000 0.261 98 L C 0.649 177.478 176.870 -0.070 0.000 1.153 98 L CA -1.143 53.680 54.840 -0.029 0.000 0.808 98 L CB 0.271 42.319 42.059 -0.018 0.000 1.126 98 L HN -0.124 nan 8.230 nan 0.000 0.460 99 L N 1.300 122.458 121.223 -0.108 0.000 2.290 99 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 99 L C 0.291 176.971 176.870 -0.316 0.000 1.078 99 L CA 0.291 55.024 54.840 -0.179 0.000 0.815 99 L CB 1.017 42.995 42.059 -0.136 0.000 1.162 99 L HN 0.525 nan 8.230 nan 0.000 0.435 100 G N 4.521 112.928 108.800 -0.655 0.000 2.389 100 G HA2 0.650 4.610 3.960 -0.000 0.000 0.317 100 G HA3 0.650 4.610 3.960 -0.000 0.000 0.317 100 G C -0.829 173.554 174.900 -0.861 0.000 1.137 100 G CA -0.663 43.678 45.100 -1.265 0.000 0.870 100 G HN 0.608 nan 8.290 nan 0.000 0.496 101 R N 0.307 120.574 120.500 -0.389 0.000 2.628 101 R HA 0.559 4.899 4.340 -0.000 0.000 0.288 101 R C -0.181 176.248 176.300 0.215 0.000 0.980 101 R CA -0.675 55.397 56.100 -0.047 0.000 0.891 101 R CB 2.392 32.651 30.300 -0.068 0.000 1.188 101 R HN 0.677 nan 8.270 nan 0.000 0.450 105 T N 1.375 115.810 114.554 -0.199 0.000 2.767 105 T HA 0.546 4.896 4.350 -0.000 0.000 0.284 105 T C -1.104 173.386 174.700 -0.349 0.000 0.973 105 T CA -0.313 61.650 62.100 -0.228 0.000 0.996 105 T CB 0.403 69.150 68.868 -0.202 0.000 0.927 105 T HN 0.263 nan 8.240 nan 0.000 0.456 106 W N 1.775 122.865 121.300 -0.350 0.000 2.666 106 W HA 0.713 5.373 4.660 -0.000 0.000 0.334 106 W C -0.150 176.320 176.519 -0.082 0.000 1.051 106 W CA -0.652 56.601 57.345 -0.153 0.000 1.224 106 W CB 1.460 30.894 29.460 -0.043 0.000 1.405 106 W HN 0.772 nan 8.180 nan 0.000 0.513 107 A N 2.709 125.691 122.820 0.271 0.000 2.572 107 A HA 0.778 5.097 4.320 -0.000 0.000 0.295 107 A C -1.432 176.086 177.584 -0.111 0.000 1.072 107 A CA -1.072 51.062 52.037 0.162 0.000 0.691 107 A CB 1.942 20.987 19.000 0.075 0.000 1.291 107 A HN 0.633 nan 8.150 nan 0.000 0.404 108 R N 2.793 123.012 120.500 -0.470 0.000 2.287 108 R HA 0.455 4.795 4.340 -0.000 0.000 0.316 108 R C -0.582 175.514 176.300 -0.339 0.000 1.050 108 R CA -0.383 55.325 56.100 -0.653 0.000 0.983 108 R CB 0.205 29.782 30.300 -1.205 0.000 1.140 108 R HN 0.803 nan 8.270 nan 0.000 0.528 109 L N 1.531 122.615 121.223 -0.231 0.000 2.446 109 L HA 0.089 4.429 4.340 -0.000 0.000 0.219 109 L C 0.498 177.303 176.870 -0.108 0.000 1.116 109 L CA 0.394 55.138 54.840 -0.160 0.000 0.844 109 L CB 0.080 42.051 42.059 -0.147 0.000 0.970 109 L HN 0.559 nan 8.230 nan 0.000 0.457 110 S N -3.302 112.330 115.700 -0.113 0.000 2.588 110 S HA 0.405 4.875 4.470 -0.000 0.000 0.269 110 S C -2.393 172.145 174.600 -0.103 0.000 1.157 110 S CA -1.080 57.070 58.200 -0.084 0.000 0.824 110 S CB 1.552 64.731 63.200 -0.036 0.000 1.126 110 S HN -0.303 nan 8.310 nan 0.000 0.464 111 P HA -0.089 nan 4.420 nan 0.000 0.216 111 P C 1.588 178.864 177.300 -0.041 0.000 1.153 111 P CA 2.202 65.260 63.100 -0.070 0.000 0.858 111 P CB -0.430 31.246 31.700 -0.041 0.000 0.789 112 A N 0.290 123.098 122.820 -0.020 0.000 1.933 112 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 112 A C 2.001 179.592 177.584 0.011 0.000 1.175 112 A CA 2.068 54.106 52.037 0.002 0.000 0.628 112 A CB -1.278 17.729 19.000 0.011 0.000 0.814 112 A HN 0.088 nan 8.150 nan 0.000 0.444 113 D N -0.777 119.623 120.400 0.000 0.000 2.178 113 D HA 0.238 4.878 4.640 -0.000 0.000 0.202 113 D C 1.473 177.785 176.300 0.020 0.000 0.974 113 D CA 1.321 55.335 54.000 0.022 0.000 0.841 113 D CB -0.500 40.310 40.800 0.018 0.000 0.953 113 D HN 0.671 nan 8.370 nan 0.000 0.478 114 G N -0.004 108.769 108.800 -0.045 0.000 2.697 114 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.240 114 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.240 114 G C -0.734 174.115 174.900 -0.086 0.000 1.346 114 G CA -0.329 44.738 45.100 -0.055 0.000 0.887 114 G HN 0.206 nan 8.290 nan 0.000 0.569 115 W N 1.142 122.525 121.300 0.139 0.000 2.216 115 W HA 0.604 5.264 4.660 -0.000 0.000 0.326 115 W C 0.938 177.640 176.519 0.306 0.000 1.319 115 W CA 0.133 57.620 57.345 0.235 0.000 1.213 115 W CB 0.799 30.401 29.460 0.237 0.000 1.171 115 W HN 0.511 nan 8.180 nan 0.000 0.557 116 K N 3.199 123.859 120.400 0.433 0.000 2.512 116 K HA 0.486 4.806 4.320 -0.000 0.000 0.263 116 K C -1.059 175.300 176.600 -0.401 0.000 0.966 116 K CA -1.212 55.110 56.287 0.058 0.000 0.851 116 K CB 2.303 34.814 32.500 0.019 0.000 1.395 116 K HN 0.256 nan 8.250 nan 0.000 0.440 117 I N 2.561 122.509 120.570 -1.035 0.000 2.396 117 I HA -0.013 4.157 4.170 -0.000 0.000 0.289 117 I C 1.400 176.969 176.117 -0.914 0.000 1.056 117 I CA -0.246 60.206 61.300 -1.414 0.000 1.365 117 I CB 0.890 37.725 38.000 -1.940 0.000 1.407 117 I HN 0.480 nan 8.210 nan 0.000 0.509 118 V N 3.077 122.641 119.914 -0.583 0.000 3.471 118 V HA 0.543 4.662 4.120 -0.000 0.000 0.258 118 V C 0.702 176.762 176.094 -0.057 0.000 1.192 118 V CA 0.419 62.585 62.300 -0.223 0.000 1.116 118 V CB -0.174 31.400 31.823 -0.416 0.000 0.792 118 V HN 0.731 nan 8.190 nan 0.000 0.459 119 A N -0.404 122.272 122.820 -0.239 0.000 2.566 119 A HA 0.946 5.265 4.320 -0.000 0.000 0.297 119 A C -0.758 176.732 177.584 -0.157 0.000 1.059 119 A CA 0.045 52.013 52.037 -0.116 0.000 0.691 119 A CB 1.465 20.430 19.000 -0.060 0.000 1.282 119 A HN 1.567 nan 8.150 nan 0.000 0.401 120 A N 1.013 123.822 122.820 -0.019 0.000 2.515 120 A HA 0.820 5.140 4.320 -0.000 0.000 0.298 120 A C -1.177 176.485 177.584 0.130 0.000 1.059 120 A CA -0.287 51.786 52.037 0.061 0.000 0.698 120 A CB 1.116 20.201 19.000 0.142 0.000 1.289 120 A HN 1.325 nan 8.150 nan 0.000 0.404 121 H N 0.671 119.794 119.070 0.090 0.000 2.689 121 H HA 0.658 5.214 4.556 -0.000 0.000 0.346 121 H C -1.737 173.695 175.328 0.174 0.000 1.037 121 H CA -0.718 55.425 56.048 0.160 0.000 1.234 121 H CB 1.600 31.477 29.762 0.191 0.000 1.572 121 H HN 0.491 nan 8.280 nan 0.000 0.524 122 V N 4.371 124.570 119.914 0.475 0.000 2.588 122 V HA 0.470 4.589 4.120 -0.000 0.000 0.304 122 V C -0.523 175.763 176.094 0.321 0.000 1.042 122 V CA -0.608 61.905 62.300 0.355 0.000 0.877 122 V CB 1.503 33.524 31.823 0.329 0.000 0.996 122 V HN 0.888 nan 8.190 nan 0.000 0.425 123 S N 4.477 120.297 115.700 0.199 0.000 2.607 123 S HA 0.857 5.327 4.470 -0.000 0.000 0.273 123 S C -1.372 173.251 174.600 0.039 0.000 1.148 123 S CA -0.916 57.357 58.200 0.122 0.000 0.833 123 S CB 1.866 65.100 63.200 0.057 0.000 1.130 123 S HN 0.493 nan 8.310 nan 0.000 0.470 124 L N 1.836 123.074 121.223 0.025 0.000 2.346 124 L HA 0.781 5.121 4.340 -0.000 0.000 0.274 124 L C -0.608 176.242 176.870 -0.033 0.000 1.007 124 L CA -0.986 53.831 54.840 -0.037 0.000 0.818 124 L CB 1.657 43.722 42.059 0.010 0.000 1.284 124 L HN 0.899 nan 8.230 nan 0.000 0.424 125 I N -0.690 119.844 120.570 -0.060 0.000 2.969 125 I HA 0.853 5.023 4.170 -0.000 0.000 0.307 125 I C 0.116 176.207 176.117 -0.044 0.000 1.149 125 I CA -0.894 60.381 61.300 -0.043 0.000 1.008 125 I CB 1.965 39.938 38.000 -0.046 0.000 1.232 125 I HN 0.615 nan 8.210 nan 0.000 0.435 128 P HA 0.000 nan 4.420 nan 0.000 0.216 128 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 128 P CB 0.000 31.680 31.700 -0.033 0.000 0.726