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 2jcp_1_A DATA FIRST_RESID 24 DATA SEQUENCE QQIDLNVTcR YAGVFHVEKN GRYSISRTEA ADLcQAFNST LPTMDQMKLA DATA SEQUENCE LSKGFETcRY GFIEGNVVIP RIHPNAIcAA NHTGVYILVT SNTSHYDTYc DATA SEQUENCE FNASAPPEED cTSVTDLPNS FDGPVTITIV NRDGTRYSKK GEYRTHQEDI 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 24 Q HA 0.000 nan 4.340 nan 0.000 0.214 24 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 24 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 24 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 25 Q N 2.153 121.957 119.800 0.008 0.000 2.305 25 Q HA 0.724 3.895 4.340 -1.949 0.000 0.271 25 Q C -1.779 174.240 176.000 0.031 0.000 1.046 25 Q CA -0.445 55.368 55.803 0.017 0.000 0.798 25 Q CB 1.894 30.641 28.738 0.016 0.000 1.286 25 Q HN 0.695 nan 8.270 nan 0.000 0.435 26 I N 2.907 123.505 120.570 0.048 0.000 2.466 26 I HA 0.364 3.365 4.170 -1.949 0.000 0.289 26 I C -1.223 174.941 176.117 0.078 0.000 1.026 26 I CA -0.855 60.492 61.300 0.078 0.000 1.078 26 I CB 2.133 40.212 38.000 0.132 0.000 1.249 26 I HN 0.585 nan 8.210 nan 0.000 0.429 27 D N 6.881 127.325 120.400 0.073 0.000 2.217 27 D HA 0.588 4.058 4.640 -1.949 0.000 0.243 27 D C -0.758 175.590 176.300 0.080 0.000 1.054 27 D CA -0.051 53.990 54.000 0.069 0.000 0.838 27 D CB 1.953 42.784 40.800 0.052 0.000 1.162 27 D HN 0.259 nan 8.370 nan 0.000 0.472 28 L N 2.670 123.948 121.223 0.093 0.000 2.345 28 L HA 0.399 3.570 4.340 -1.949 0.000 0.274 28 L C -0.341 176.595 176.870 0.110 0.000 0.999 28 L CA -0.800 54.105 54.840 0.108 0.000 0.849 28 L CB 1.018 43.173 42.059 0.161 0.000 1.220 28 L HN 0.132 nan 8.230 nan 0.000 0.422 29 N N 2.025 120.765 118.700 0.068 0.000 2.444 29 N HA 0.419 3.989 4.740 -1.949 0.000 0.271 29 N C -0.562 174.987 175.510 0.065 0.000 1.069 29 N CA -0.260 52.833 53.050 0.071 0.000 0.965 29 N CB 1.680 40.204 38.487 0.061 0.000 1.092 29 N HN 0.354 nan 8.380 nan 0.000 0.476 30 V N -0.280 119.693 119.914 0.099 0.000 2.715 30 V HA 0.757 3.708 4.120 -1.949 0.000 0.310 30 V C 0.476 176.664 176.094 0.157 0.000 1.054 30 V CA -0.885 61.486 62.300 0.118 0.000 0.928 30 V CB 1.412 33.261 31.823 0.043 0.000 1.007 30 V HN 0.680 nan 8.190 nan 0.000 0.437 31 T N 0.341 115.050 114.554 0.258 0.000 2.897 31 T HA 0.461 3.642 4.350 -1.949 0.000 0.278 31 T C 0.487 175.278 174.700 0.152 0.000 0.981 31 T CA -0.440 61.832 62.100 0.286 0.000 0.973 31 T CB 1.044 70.219 68.868 0.512 0.000 1.092 31 T HN 1.068 nan 8.240 nan 0.000 0.543 32 c N 1.515 120.199 118.600 0.139 0.000 2.674 32 c HA 0.293 3.694 4.570 -1.949 0.000 0.405 32 c C 1.077 175.093 174.090 -0.122 0.000 1.285 32 c CA -0.365 55.932 56.329 -0.054 0.000 1.845 32 c CB -1.054 41.387 42.510 -0.116 0.000 2.689 32 c HN 0.809 nan 8.230 nan 0.000 0.643 33 R N 0.753 121.060 120.500 -0.321 0.000 2.404 33 R HA 0.484 3.655 4.340 -1.949 0.000 0.291 33 R C -1.293 174.690 176.300 -0.528 0.000 1.025 33 R CA 0.026 55.956 56.100 -0.282 0.000 0.991 33 R CB 0.291 30.446 30.300 -0.243 0.000 1.053 33 R HN 0.651 nan 8.270 nan 0.000 0.479 34 Y N 0.692 120.871 120.300 -0.202 0.000 2.332 34 Y HA 0.361 3.725 4.550 -1.975 0.000 0.326 34 Y C 0.367 176.244 175.900 -0.040 0.000 0.978 34 Y CA -0.860 57.172 58.100 -0.113 0.000 1.205 34 Y CB 1.898 40.284 38.460 -0.124 0.000 1.131 34 Y HN 0.844 nan 8.280 nan 0.000 0.462 35 A N 2.567 125.448 122.820 0.102 0.000 2.704 35 A HA -0.045 3.105 4.320 -1.949 0.000 0.299 35 A C 1.745 179.469 177.584 0.233 0.000 1.507 35 A CA 1.664 53.783 52.037 0.137 0.000 0.776 35 A CB -1.882 17.201 19.000 0.138 0.000 1.027 35 A HN 2.076 nan 8.150 nan 0.000 0.475 36 G N -3.828 105.053 108.800 0.135 0.000 2.225 36 G HA2 -0.060 2.731 3.960 -1.949 0.000 0.254 36 G HA3 -0.060 2.731 3.960 -1.949 0.000 0.254 36 G C 0.415 175.474 174.900 0.265 0.000 0.988 36 G CA 0.498 45.672 45.100 0.124 0.000 0.625 36 G HN 1.839 nan 8.290 nan 0.000 0.527 37 V N 1.829 121.894 119.914 0.251 0.000 2.465 37 V HA 0.760 3.711 4.120 -1.949 0.000 0.279 37 V C 0.220 176.317 176.094 0.006 0.000 1.045 37 V CA 0.115 62.524 62.300 0.182 0.000 0.938 37 V CB 0.801 32.677 31.823 0.089 0.000 0.986 37 V HN 0.718 nan 8.190 nan 0.000 0.467 38 F N 1.493 121.394 119.950 -0.082 0.000 2.664 38 F HA 0.641 5.155 4.527 -0.023 0.000 0.317 38 F C -0.575 175.425 175.800 0.333 0.000 1.108 38 F CA -1.046 56.933 58.000 -0.035 0.000 0.957 38 F CB 1.748 40.681 39.000 -0.111 0.000 1.365 38 F HN 0.570 nan 8.300 nan 0.000 0.475 39 H N 1.015 120.335 119.070 0.417 0.000 2.472 39 H HA 0.739 4.125 4.556 -1.950 0.000 0.338 39 H C -1.883 173.479 175.328 0.058 0.000 1.133 39 H CA -0.736 55.411 56.048 0.166 0.000 1.216 39 H CB 2.113 32.072 29.762 0.328 0.000 1.497 39 H HN 0.644 nan 8.280 nan 0.000 0.500 40 V N 5.076 124.600 119.914 -0.650 0.000 2.483 40 V HA 0.184 3.135 4.120 -1.949 0.000 0.297 40 V C -0.165 175.584 176.094 -0.575 0.000 1.027 40 V CA -0.806 61.228 62.300 -0.444 0.000 0.855 40 V CB 1.604 33.311 31.823 -0.193 0.000 0.995 40 V HN 0.788 nan 8.190 nan 0.000 0.424 41 E N 3.919 123.887 120.200 -0.388 0.000 2.158 41 E HA 0.432 3.612 4.350 -1.949 0.000 0.271 41 E C -0.684 175.894 176.600 -0.037 0.000 0.911 41 E CA -0.764 55.531 56.400 -0.175 0.000 0.767 41 E CB 1.486 31.141 29.700 -0.074 0.000 1.120 41 E HN 0.637 nan 8.360 nan 0.000 0.405 42 K N 4.122 124.533 120.400 0.018 0.000 2.234 42 K HA 0.162 3.312 4.320 -1.949 0.000 0.277 42 K C -0.511 176.125 176.600 0.059 0.000 1.038 42 K CA -0.311 56.014 56.287 0.064 0.000 0.888 42 K CB 0.436 33.002 32.500 0.111 0.000 1.091 42 K HN 0.614 nan 8.250 nan 0.000 0.467 43 N N 3.034 121.768 118.700 0.056 0.000 2.714 43 N HA -0.198 3.373 4.740 -1.949 0.000 0.250 43 N C 0.386 175.914 175.510 0.029 0.000 1.117 43 N CA 1.404 54.482 53.050 0.047 0.000 0.719 43 N CB -1.484 37.037 38.487 0.057 0.000 1.081 43 N HN 1.070 nan 8.380 nan 0.000 0.557 44 G N -0.396 108.413 108.800 0.015 0.000 2.179 44 G HA2 -0.363 2.428 3.960 -1.949 0.000 0.257 44 G HA3 -0.363 2.428 3.960 -1.949 0.000 0.257 44 G C 0.061 174.943 174.900 -0.031 0.000 1.010 44 G CA 1.124 46.220 45.100 -0.006 0.000 0.736 44 G HN 0.996 nan 8.290 nan 0.000 0.513 45 R N -2.203 118.279 120.500 -0.030 0.000 2.692 45 R HA 0.522 3.692 4.340 -1.949 0.000 0.269 45 R C -0.637 175.659 176.300 -0.005 0.000 1.030 45 R CA -1.294 54.780 56.100 -0.043 0.000 0.882 45 R CB 0.831 31.146 30.300 0.025 0.000 1.250 45 R HN 0.082 nan 8.270 nan 0.000 0.465 46 Y N 1.524 121.877 120.300 0.088 0.000 2.713 46 Y HA 0.037 3.412 4.550 -1.958 0.000 0.341 46 Y C 0.802 176.761 175.900 0.097 0.000 1.167 46 Y CA 1.175 59.331 58.100 0.094 0.000 1.503 46 Y CB 0.757 39.255 38.460 0.065 0.000 1.199 46 Y HN 0.846 nan 8.280 nan 0.000 0.525 47 S N 1.434 117.309 115.700 0.291 0.000 2.927 47 S HA 0.314 3.615 4.470 -1.949 0.000 0.246 47 S C -0.544 174.226 174.600 0.284 0.000 0.907 47 S CA -0.461 57.912 58.200 0.288 0.000 1.326 47 S CB -0.644 62.670 63.200 0.192 0.000 1.216 47 S HN 0.447 nan 8.310 nan 0.000 0.652 48 I N 3.379 124.078 120.570 0.215 0.000 2.378 48 I HA 0.477 3.478 4.170 -1.949 0.000 0.291 48 I C 0.557 176.647 176.117 -0.046 0.000 0.992 48 I CA -0.658 60.716 61.300 0.124 0.000 1.154 48 I CB 2.011 40.141 38.000 0.217 0.000 1.315 48 I HN 0.360 nan 8.210 nan 0.000 0.448 49 S N 5.065 120.545 115.700 -0.366 0.000 2.624 49 S HA 0.268 3.569 4.470 -1.949 0.000 0.263 49 S C 1.068 175.422 174.600 -0.409 0.000 1.287 49 S CA -0.544 57.378 58.200 -0.464 0.000 0.990 49 S CB 1.594 64.531 63.200 -0.437 0.000 0.950 49 S HN 0.714 nan 8.310 nan 0.000 0.561 50 R N 0.847 120.964 120.500 -0.638 0.000 2.091 50 R HA -0.104 3.067 4.340 -1.949 0.000 0.238 50 R C 2.329 178.304 176.300 -0.543 0.000 1.136 50 R CA 2.673 58.136 56.100 -1.062 0.000 0.959 50 R CB -1.745 28.145 30.300 -0.684 0.000 0.856 50 R HN 0.949 nan 8.270 nan 0.000 0.437 51 T N -2.142 112.188 114.554 -0.374 0.000 2.857 51 T HA -0.095 3.086 4.350 -1.949 0.000 0.266 51 T C 1.795 176.422 174.700 -0.122 0.000 1.048 51 T CA 1.231 63.142 62.100 -0.315 0.000 1.139 51 T CB -0.361 68.118 68.868 -0.648 0.000 0.874 51 T HN 0.487 nan 8.240 nan 0.000 0.455 52 E N 1.507 121.651 120.200 -0.093 0.000 2.110 52 E HA -0.043 3.138 4.350 -1.949 0.000 0.193 52 E C 2.411 179.066 176.600 0.092 0.000 0.988 52 E CA 0.903 57.345 56.400 0.070 0.000 0.804 52 E CB -0.466 29.286 29.700 0.087 0.000 0.745 52 E HN 0.631 nan 8.360 nan 0.000 0.458 53 A N 1.256 124.054 122.820 -0.037 0.000 1.883 53 A HA -0.153 2.998 4.320 -1.949 0.000 0.217 53 A C 2.433 180.028 177.584 0.018 0.000 1.186 53 A CA 1.951 53.985 52.037 -0.006 0.000 0.624 53 A CB -0.951 17.988 19.000 -0.101 0.000 0.822 53 A HN 0.421 nan 8.150 nan 0.000 0.444 54 A N -0.146 122.662 122.820 -0.019 0.000 1.902 54 A HA -0.190 2.961 4.320 -1.949 0.000 0.217 54 A C 1.773 179.419 177.584 0.104 0.000 1.181 54 A CA 1.979 54.039 52.037 0.038 0.000 0.623 54 A CB -0.609 18.403 19.000 0.020 0.000 0.818 54 A HN 0.468 nan 8.150 nan 0.000 0.443 55 D N -0.577 119.916 120.400 0.154 0.000 2.144 55 D HA -0.100 3.371 4.640 -1.949 0.000 0.200 55 D C 1.823 178.256 176.300 0.221 0.000 0.978 55 D CA 1.026 55.169 54.000 0.238 0.000 0.833 55 D CB -0.366 40.631 40.800 0.329 0.000 0.961 55 D HN 0.330 nan 8.370 nan 0.000 0.470 56 L N 0.711 122.021 121.223 0.146 0.000 2.017 56 L HA -0.140 3.031 4.340 -1.949 0.000 0.208 56 L C 2.184 179.080 176.870 0.044 0.000 1.073 56 L CA 1.581 56.339 54.840 -0.136 0.000 0.745 56 L CB -0.770 41.194 42.059 -0.158 0.000 0.894 56 L HN 0.063 nan 8.230 nan 0.000 0.432 57 c N -0.672 118.000 118.600 0.121 0.000 2.413 57 c HA -0.180 3.221 4.570 -1.949 0.000 0.276 57 c C 2.761 176.966 174.090 0.192 0.000 1.248 57 c CA 0.994 57.433 56.329 0.183 0.000 1.742 57 c CB -1.016 41.552 42.510 0.097 0.000 2.017 57 c HN 0.711 nan 8.230 nan 0.000 0.481 58 Q N 1.889 121.771 119.800 0.137 0.000 2.135 58 Q HA -0.126 3.045 4.340 -1.949 0.000 0.204 58 Q C 2.093 178.153 176.000 0.101 0.000 0.981 58 Q CA 2.434 58.312 55.803 0.125 0.000 0.856 58 Q CB -0.523 28.294 28.738 0.132 0.000 0.902 58 Q HN 0.606 nan 8.270 nan 0.000 0.425 59 A N -0.862 121.983 122.820 0.042 0.000 2.019 59 A HA -0.069 3.081 4.320 -1.949 0.000 0.219 59 A C 1.428 178.913 177.584 -0.167 0.000 1.164 59 A CA 1.011 52.992 52.037 -0.094 0.000 0.644 59 A CB -0.690 18.160 19.000 -0.252 0.000 0.805 59 A HN 0.471 nan 8.150 nan 0.000 0.449 60 F N -0.088 119.876 119.950 0.024 0.000 2.693 60 F HA 0.156 3.618 4.527 -1.776 0.000 0.303 60 F C 0.596 176.422 175.800 0.042 0.000 1.143 60 F CA 0.030 58.063 58.000 0.054 0.000 1.389 60 F CB -0.790 38.327 39.000 0.196 0.000 1.060 60 F HN 0.285 nan 8.300 nan 0.000 0.535 61 N N 0.379 119.174 118.700 0.157 0.000 2.714 61 N HA -0.203 3.368 4.740 -1.949 0.000 0.252 61 N C -0.692 174.877 175.510 0.098 0.000 1.014 61 N CA 0.427 53.537 53.050 0.100 0.000 0.735 61 N CB -0.727 37.792 38.487 0.054 0.000 0.924 61 N HN 0.141 nan 8.380 nan 0.000 0.540 62 S N -1.381 114.406 115.700 0.145 0.000 2.697 62 S HA 0.771 4.072 4.470 -1.949 0.000 0.289 62 S C 0.049 174.727 174.600 0.130 0.000 1.149 62 S CA -0.602 57.669 58.200 0.119 0.000 0.850 62 S CB 2.176 65.492 63.200 0.194 0.000 1.151 62 S HN 0.302 nan 8.310 nan 0.000 0.491 63 T N -1.067 113.581 114.554 0.156 0.000 2.901 63 T HA 0.673 3.853 4.350 -1.949 0.000 0.293 63 T C -0.629 174.173 174.700 0.170 0.000 1.084 63 T CA -0.871 61.330 62.100 0.168 0.000 1.008 63 T CB 0.332 69.321 68.868 0.203 0.000 1.170 63 T HN 0.414 nan 8.240 nan 0.000 0.509 64 L N 2.186 123.489 121.223 0.132 0.000 2.499 64 L HA 0.283 3.454 4.340 -1.949 0.000 0.273 64 L C -2.114 174.841 176.870 0.142 0.000 1.195 64 L CA -1.727 53.193 54.840 0.133 0.000 0.882 64 L CB 0.091 42.215 42.059 0.108 0.000 1.133 64 L HN 0.475 nan 8.230 nan 0.000 0.483 65 P HA 0.038 nan 4.420 nan 0.000 0.269 65 P C -0.267 177.036 177.300 0.005 0.000 1.209 65 P CA -0.349 62.792 63.100 0.068 0.000 0.776 65 P CB 0.499 32.247 31.700 0.080 0.000 0.876 66 T N -0.383 114.123 114.554 -0.080 0.000 2.828 66 T HA 0.126 3.307 4.350 -1.949 0.000 0.290 66 T C 1.220 175.876 174.700 -0.073 0.000 1.019 66 T CA -0.435 61.623 62.100 -0.069 0.000 1.031 66 T CB 0.252 69.062 68.868 -0.097 0.000 1.001 66 T HN 0.191 nan 8.240 nan 0.000 0.531 67 M N 0.875 120.441 119.600 -0.057 0.000 2.108 67 M HA -0.080 3.230 4.480 -1.949 0.000 0.261 67 M C 1.493 177.750 176.300 -0.072 0.000 1.066 67 M CA 1.773 57.036 55.300 -0.061 0.000 1.107 67 M CB -1.133 31.435 32.600 -0.054 0.000 1.356 67 M HN 0.726 nan 8.290 nan 0.000 0.406 68 D N -0.412 119.942 120.400 -0.078 0.000 2.117 68 D HA -0.181 3.289 4.640 -1.949 0.000 0.197 68 D C 2.053 178.291 176.300 -0.104 0.000 0.987 68 D CA 1.412 55.364 54.000 -0.081 0.000 0.829 68 D CB -0.342 40.411 40.800 -0.078 0.000 0.961 68 D HN 0.557 nan 8.370 nan 0.000 0.460 69 Q N -0.502 119.199 119.800 -0.165 0.000 2.084 69 Q HA -0.141 3.029 4.340 -1.949 0.000 0.202 69 Q C 2.080 178.016 176.000 -0.106 0.000 0.978 69 Q CA 1.087 56.752 55.803 -0.230 0.000 0.844 69 Q CB -0.117 28.328 28.738 -0.490 0.000 0.898 69 Q HN 0.167 nan 8.270 nan 0.000 0.426 70 M N 1.143 120.698 119.600 -0.075 0.000 2.086 70 M HA -0.168 3.143 4.480 -1.949 0.000 0.261 70 M C 1.517 177.810 176.300 -0.010 0.000 1.067 70 M CA 1.805 57.090 55.300 -0.025 0.000 1.116 70 M CB 0.012 32.569 32.600 -0.072 0.000 1.348 70 M HN -0.088 nan 8.290 nan 0.000 0.407 71 K N -0.566 119.812 120.400 -0.037 0.000 2.103 71 K HA -0.170 2.980 4.320 -1.949 0.000 0.207 71 K C 1.917 178.513 176.600 -0.007 0.000 1.048 71 K CA 1.536 57.806 56.287 -0.029 0.000 0.930 71 K CB -0.549 31.928 32.500 -0.039 0.000 0.716 71 K HN 0.297 nan 8.250 nan 0.000 0.444 72 L N 0.889 122.108 121.223 -0.007 0.000 2.056 72 L HA -0.114 3.057 4.340 -1.949 0.000 0.207 72 L C 2.203 179.108 176.870 0.058 0.000 1.078 72 L CA 1.607 56.456 54.840 0.015 0.000 0.749 72 L CB -0.564 41.498 42.059 0.003 0.000 0.901 72 L HN 0.126 nan 8.230 nan 0.000 0.433 73 A N -0.525 122.344 122.820 0.082 0.000 1.883 73 A HA -0.259 2.892 4.320 -1.949 0.000 0.217 73 A C 2.263 179.943 177.584 0.160 0.000 1.186 73 A CA 2.080 54.209 52.037 0.155 0.000 0.624 73 A CB -1.152 17.948 19.000 0.165 0.000 0.822 73 A HN 0.483 nan 8.150 nan 0.000 0.444 74 L N 0.943 122.234 121.223 0.112 0.000 2.013 74 L HA -0.209 2.962 4.340 -1.949 0.000 0.212 74 L C 2.703 179.574 176.870 0.001 0.000 1.073 74 L CA 3.020 57.873 54.840 0.022 0.000 0.753 74 L CB -0.644 41.395 42.059 -0.032 0.000 0.890 74 L HN 0.523 nan 8.230 nan 0.000 0.432 75 S N -1.657 114.054 115.700 0.018 0.000 2.447 75 S HA -0.112 3.189 4.470 -1.949 0.000 0.233 75 S C 1.682 176.309 174.600 0.044 0.000 1.006 75 S CA 0.701 58.910 58.200 0.015 0.000 0.957 75 S CB -0.494 62.715 63.200 0.014 0.000 0.773 75 S HN 0.458 nan 8.310 nan 0.000 0.507 76 K N 0.751 121.205 120.400 0.090 0.000 2.404 76 K HA 0.314 3.465 4.320 -1.949 0.000 0.194 76 K C 1.283 178.010 176.600 0.212 0.000 1.023 76 K CA 0.627 57.008 56.287 0.157 0.000 1.094 76 K CB 0.147 32.776 32.500 0.215 0.000 0.841 76 K HN 0.603 nan 8.250 nan 0.000 0.523 77 G N 1.239 110.076 108.800 0.062 0.000 2.205 77 G HA2 -0.221 2.570 3.960 -1.949 0.000 0.180 77 G HA3 -0.221 2.570 3.960 -1.949 0.000 0.180 77 G C -0.430 174.219 174.900 -0.418 0.000 1.004 77 G CA -0.635 44.445 45.100 -0.032 0.000 0.670 77 G HN 0.212 nan 8.290 nan 0.000 0.496 78 F N 3.368 122.842 119.950 -0.793 0.000 2.472 78 F HA 0.587 3.934 4.527 -1.968 0.000 0.364 78 F C 0.443 176.002 175.800 -0.401 0.000 1.090 78 F CA -1.021 56.422 58.000 -0.928 0.000 1.188 78 F CB 0.549 39.210 39.000 -0.565 0.000 1.105 78 F HN 0.461 nan 8.300 nan 0.000 0.536 79 E N 2.973 122.864 120.200 -0.514 0.000 2.366 79 E HA 0.641 3.822 4.350 -1.949 0.000 0.278 79 E C -1.447 174.857 176.600 -0.492 0.000 0.923 79 E CA -1.004 55.088 56.400 -0.513 0.000 0.761 79 E CB 2.104 31.659 29.700 -0.241 0.000 1.231 79 E HN 0.493 nan 8.360 nan 0.000 0.443 80 T N -2.201 112.078 114.554 -0.459 0.000 2.804 80 T HA 0.432 3.613 4.350 -1.949 0.000 0.290 80 T C -0.485 174.074 174.700 -0.235 0.000 1.099 80 T CA -0.736 61.171 62.100 -0.322 0.000 1.011 80 T CB 1.557 70.179 68.868 -0.409 0.000 1.291 80 T HN 0.648 nan 8.240 nan 0.000 0.523 81 c N 1.795 120.275 118.600 -0.200 0.000 2.660 81 c HA 0.576 3.976 4.570 -1.949 0.000 0.265 81 c C -0.414 173.583 174.090 -0.154 0.000 1.573 81 c CA -0.476 55.754 56.329 -0.166 0.000 1.751 81 c CB -1.946 40.494 42.510 -0.117 0.000 3.033 81 c HN 0.625 nan 8.230 nan 0.000 0.511 82 R N 0.621 121.025 120.500 -0.160 0.000 2.621 82 R HA 0.299 3.470 4.340 -1.949 0.000 0.284 82 R C -1.362 175.003 176.300 0.108 0.000 0.998 82 R CA -0.439 55.665 56.100 0.007 0.000 0.895 82 R CB 1.010 31.289 30.300 -0.036 0.000 1.195 82 R HN 0.469 nan 8.270 nan 0.000 0.450 83 Y N 0.282 120.787 120.300 0.342 0.000 2.511 83 Y HA 0.360 3.737 4.550 -1.956 0.000 0.332 83 Y C 1.437 177.446 175.900 0.181 0.000 1.177 83 Y CA 0.610 58.801 58.100 0.152 0.000 1.422 83 Y CB 1.086 39.492 38.460 -0.091 0.000 1.271 83 Y HN 0.688 nan 8.280 nan 0.000 0.550 84 G N 2.706 111.685 108.800 0.298 0.000 2.733 84 G HA2 0.491 3.282 3.960 -1.949 0.000 0.297 84 G HA3 0.491 3.282 3.960 -1.949 0.000 0.297 84 G C -1.707 173.287 174.900 0.156 0.000 1.422 84 G CA -1.015 44.151 45.100 0.109 0.000 0.942 84 G HN 0.425 nan 8.290 nan 0.000 0.510 85 F N 0.887 120.955 119.950 0.198 0.000 2.572 85 F HA 0.366 3.708 4.527 -1.974 0.000 0.370 85 F C 1.419 177.373 175.800 0.257 0.000 1.103 85 F CA 0.192 58.290 58.000 0.164 0.000 1.286 85 F CB 0.633 39.699 39.000 0.109 0.000 1.105 85 F HN 0.465 nan 8.300 nan 0.000 0.583 86 I N -1.236 119.547 120.570 0.355 0.000 3.540 86 I HA 0.594 3.595 4.170 -1.949 0.000 0.288 86 I C -0.484 175.743 176.117 0.183 0.000 1.169 86 I CA -1.331 60.113 61.300 0.239 0.000 1.038 86 I CB 0.971 39.044 38.000 0.122 0.000 1.338 86 I HN 0.241 nan 8.210 nan 0.000 0.507 87 E N 0.901 121.166 120.200 0.108 0.000 2.220 87 E HA 0.403 3.584 4.350 -1.949 0.000 0.272 87 E C 0.606 177.242 176.600 0.059 0.000 1.099 87 E CA 1.206 57.649 56.400 0.072 0.000 0.907 87 E CB -0.015 29.711 29.700 0.043 0.000 1.022 87 E HN 0.904 nan 8.360 nan 0.000 0.428 88 G N 4.198 113.039 108.800 0.069 0.000 2.258 88 G HA2 -0.240 2.551 3.960 -1.949 0.000 0.233 88 G HA3 -0.240 2.551 3.960 -1.949 0.000 0.233 88 G C 0.274 175.204 174.900 0.049 0.000 1.006 88 G CA 0.087 45.215 45.100 0.047 0.000 0.620 88 G HN 0.586 nan 8.290 nan 0.000 0.511 89 N N -1.245 117.493 118.700 0.064 0.000 2.853 89 N HA 0.596 4.167 4.740 -1.949 0.000 0.258 89 N C -1.232 174.278 175.510 -0.001 0.000 1.444 89 N CA -0.158 52.894 53.050 0.004 0.000 0.837 89 N CB 2.365 40.821 38.487 -0.053 0.000 1.489 89 N HN 0.151 nan 8.380 nan 0.000 0.529 90 V N 1.323 121.140 119.914 -0.163 0.000 2.448 90 V HA 0.601 3.552 4.120 -1.949 0.000 0.295 90 V C 0.029 176.025 176.094 -0.162 0.000 1.025 90 V CA -0.621 61.491 62.300 -0.315 0.000 0.859 90 V CB 1.423 32.747 31.823 -0.831 0.000 0.988 90 V HN 0.536 nan 8.190 nan 0.000 0.431 91 V N 3.129 123.051 119.914 0.013 0.000 3.181 91 V HA 0.734 3.685 4.120 -1.949 0.000 0.308 91 V C -1.052 175.134 176.094 0.153 0.000 1.214 91 V CA -0.890 61.435 62.300 0.042 0.000 1.053 91 V CB 2.579 34.359 31.823 -0.072 0.000 1.069 91 V HN 0.638 nan 8.190 nan 0.000 0.441 92 I N 2.586 123.203 120.570 0.079 0.000 2.468 92 I HA 0.481 3.482 4.170 -1.949 0.000 0.285 92 I C -2.759 173.286 176.117 -0.120 0.000 1.039 92 I CA -1.910 59.380 61.300 -0.018 0.000 1.074 92 I CB 2.829 40.785 38.000 -0.074 0.000 1.228 92 I HN 0.516 nan 8.210 nan 0.000 0.436 93 P HA 0.276 nan 4.420 nan 0.000 0.281 93 P C -1.032 176.105 177.300 -0.271 0.000 1.252 93 P CA -0.440 62.474 63.100 -0.309 0.000 0.778 93 P CB 0.935 32.332 31.700 -0.505 0.000 0.895 94 R N 3.474 123.870 120.500 -0.175 0.000 2.561 94 R HA 0.443 3.613 4.340 -1.949 0.000 0.297 94 R C 0.897 177.104 176.300 -0.155 0.000 0.969 94 R CA -0.834 55.176 56.100 -0.150 0.000 0.879 94 R CB 1.676 31.918 30.300 -0.097 0.000 1.178 94 R HN 0.469 nan 8.270 nan 0.000 0.445 95 I N 1.122 121.574 120.570 -0.197 0.000 2.685 95 I HA 0.044 3.045 4.170 -1.949 0.000 0.251 95 I C 0.395 176.269 176.117 -0.406 0.000 1.102 95 I CA 0.403 61.504 61.300 -0.331 0.000 1.442 95 I CB 0.181 37.910 38.000 -0.451 0.000 1.194 95 I HN 0.295 nan 8.210 nan 0.000 0.448 96 H N 2.769 121.799 119.070 -0.067 0.000 2.467 96 H HA 0.287 3.673 4.556 -1.951 0.000 0.326 96 H C -2.254 173.033 175.328 -0.068 0.000 1.094 96 H CA -2.257 53.756 56.048 -0.057 0.000 1.253 96 H CB 0.566 30.297 29.762 -0.051 0.000 1.439 96 H HN -0.037 nan 8.280 nan 0.000 0.479 97 P HA 0.005 nan 4.420 nan 0.000 0.271 97 P C -0.065 177.221 177.300 -0.023 0.000 1.226 97 P CA 0.020 63.106 63.100 -0.024 0.000 0.765 97 P CB 0.674 32.349 31.700 -0.042 0.000 0.835 98 N N 1.983 120.650 118.700 -0.056 0.000 2.371 98 N HA 0.313 3.884 4.740 -1.949 0.000 0.291 98 N C 0.741 176.200 175.510 -0.085 0.000 1.053 98 N CA -0.565 52.449 53.050 -0.059 0.000 0.870 98 N CB 1.997 40.452 38.487 -0.053 0.000 1.503 98 N HN 0.189 nan 8.380 nan 0.000 0.485 99 A N 3.344 126.119 122.820 -0.075 0.000 1.978 99 A HA -0.105 3.046 4.320 -1.949 0.000 0.220 99 A C 1.713 179.249 177.584 -0.079 0.000 1.170 99 A CA 1.459 53.448 52.037 -0.080 0.000 0.636 99 A CB -0.673 18.291 19.000 -0.060 0.000 0.810 99 A HN 0.792 nan 8.150 nan 0.000 0.448 100 I N -4.455 116.074 120.570 -0.069 0.000 3.875 100 I HA 0.270 3.271 4.170 -1.949 0.000 0.329 100 I C -0.442 175.623 176.117 -0.085 0.000 1.295 100 I CA -0.446 60.818 61.300 -0.060 0.000 1.129 100 I CB -0.166 37.811 38.000 -0.039 0.000 1.008 100 I HN 0.088 nan 8.210 nan 0.000 0.413 101 c N 2.544 121.072 118.600 -0.119 0.000 2.344 101 c HA 0.770 4.170 4.570 -1.949 0.000 0.326 101 c C 1.166 175.115 174.090 -0.236 0.000 1.201 101 c CA -0.297 55.933 56.329 -0.165 0.000 1.410 101 c CB 0.287 42.713 42.510 -0.140 0.000 2.070 101 c HN 0.656 nan 8.230 nan 0.000 0.445 102 A N 2.613 125.233 122.820 -0.333 0.000 2.822 102 A HA 0.170 3.321 4.320 -1.949 0.000 0.287 102 A C 1.153 178.407 177.584 -0.550 0.000 1.479 102 A CA 1.228 52.895 52.037 -0.616 0.000 0.779 102 A CB -1.699 16.939 19.000 -0.603 0.000 1.022 102 A HN 2.800 nan 8.150 nan 0.000 0.532 103 A N -1.069 121.576 122.820 -0.292 0.000 2.704 103 A HA -0.218 2.933 4.320 -1.949 0.000 0.299 103 A C 1.258 178.672 177.584 -0.284 0.000 1.507 103 A CA 1.781 53.700 52.037 -0.196 0.000 0.776 103 A CB -2.171 16.775 19.000 -0.090 0.000 1.027 103 A HN 2.484 nan 8.150 nan 0.000 0.475 104 N N -2.283 116.268 118.700 -0.247 0.000 2.909 104 N HA -0.212 3.359 4.740 -1.949 0.000 0.242 104 N C 0.064 175.416 175.510 -0.263 0.000 0.975 104 N CA 1.190 54.100 53.050 -0.233 0.000 0.921 104 N CB -1.122 37.235 38.487 -0.217 0.000 1.112 104 N HN 0.898 nan 8.380 nan 0.000 0.581 105 H N 0.682 119.640 119.070 -0.187 0.000 2.603 105 H HA 0.245 3.632 4.556 -1.949 0.000 0.370 105 H C 0.827 176.097 175.328 -0.097 0.000 1.225 105 H CA 1.250 57.226 56.048 -0.120 0.000 1.410 105 H CB 1.430 31.130 29.762 -0.104 0.000 1.495 105 H HN 0.315 nan 8.280 nan 0.000 0.602 106 T N -1.599 113.012 114.554 0.094 0.000 2.940 106 T HA 0.612 3.793 4.350 -1.949 0.000 0.288 106 T C 0.496 175.213 174.700 0.028 0.000 1.045 106 T CA -0.061 62.047 62.100 0.014 0.000 1.018 106 T CB 2.171 71.021 68.868 -0.028 0.000 1.151 106 T HN 0.929 nan 8.240 nan 0.000 0.529 107 G N -0.211 108.575 108.800 -0.025 0.000 2.660 107 G HA2 -0.039 2.751 3.960 -1.949 0.000 0.247 107 G HA3 -0.039 2.751 3.960 -1.949 0.000 0.247 107 G C -0.649 174.230 174.900 -0.035 0.000 1.328 107 G CA -0.527 44.555 45.100 -0.030 0.000 0.884 107 G HN 1.483 nan 8.290 nan 0.000 0.531 108 V N 1.355 121.240 119.914 -0.048 0.000 2.370 108 V HA 0.355 3.306 4.120 -1.949 0.000 0.257 108 V C 0.353 176.429 176.094 -0.030 0.000 1.064 108 V CA 0.054 62.314 62.300 -0.066 0.000 0.975 108 V CB 0.291 32.058 31.823 -0.093 0.000 1.067 108 V HN 0.786 nan 8.190 nan 0.000 0.485 109 Y N 6.473 126.700 120.300 -0.122 0.000 2.359 109 Y HA 0.487 3.865 4.550 -1.953 0.000 0.334 109 Y C 0.152 176.000 175.900 -0.087 0.000 1.058 109 Y CA -0.690 57.339 58.100 -0.119 0.000 1.244 109 Y CB 0.639 39.044 38.460 -0.091 0.000 1.187 109 Y HN 0.531 nan 8.280 nan 0.000 0.510 110 I N 8.061 128.198 120.570 -0.722 0.000 2.321 110 I HA 0.127 3.128 4.170 -1.949 0.000 0.291 110 I C -0.685 174.983 176.117 -0.749 0.000 0.998 110 I CA -1.023 59.950 61.300 -0.544 0.000 1.227 110 I CB 1.147 38.937 38.000 -0.350 0.000 1.368 110 I HN 0.519 nan 8.210 nan 0.000 0.466 111 L N 8.097 129.063 121.223 -0.429 0.000 2.513 111 L HA 0.069 3.239 4.340 -1.949 0.000 0.272 111 L C 0.479 177.174 176.870 -0.291 0.000 1.187 111 L CA 0.783 55.426 54.840 -0.328 0.000 0.895 111 L CB 1.044 42.852 42.059 -0.418 0.000 1.147 111 L HN 0.503 nan 8.230 nan 0.000 0.483 112 V N 2.850 122.633 119.914 -0.218 0.000 2.521 112 V HA 0.152 3.103 4.120 -1.949 0.000 0.239 112 V C 0.690 176.723 176.094 -0.101 0.000 1.053 112 V CA 1.104 63.315 62.300 -0.149 0.000 1.073 112 V CB 0.064 31.819 31.823 -0.114 0.000 0.746 112 V HN 0.865 nan 8.190 nan 0.000 0.476 113 T N 0.690 115.199 114.554 -0.074 0.000 2.847 113 T HA 0.623 3.804 4.350 -1.949 0.000 0.291 113 T C -0.678 173.991 174.700 -0.051 0.000 0.998 113 T CA -0.126 61.946 62.100 -0.046 0.000 0.967 113 T CB 1.583 70.442 68.868 -0.015 0.000 0.954 113 T HN 0.257 nan 8.240 nan 0.000 0.441 114 S N 1.966 117.639 115.700 -0.045 0.000 2.537 114 S HA 0.377 3.678 4.470 -1.949 0.000 0.270 114 S C 0.332 174.929 174.600 -0.005 0.000 1.142 114 S CA -0.738 57.444 58.200 -0.030 0.000 0.870 114 S CB 1.233 64.413 63.200 -0.033 0.000 1.112 114 S HN 0.491 nan 8.310 nan 0.000 0.466 115 N N 1.507 120.202 118.700 -0.008 0.000 2.396 115 N HA 0.042 3.613 4.740 -1.949 0.000 0.180 115 N C 0.784 176.292 175.510 -0.005 0.000 1.028 115 N CA 1.248 54.295 53.050 -0.006 0.000 0.893 115 N CB -0.082 38.398 38.487 -0.012 0.000 0.967 115 N HN 0.847 nan 8.380 nan 0.000 0.440 116 T N -3.235 111.309 114.554 -0.017 0.000 2.940 116 T HA 0.501 3.682 4.350 -1.949 0.000 0.288 116 T C 0.901 175.571 174.700 -0.049 0.000 1.045 116 T CA -0.644 61.417 62.100 -0.065 0.000 1.018 116 T CB 1.847 70.623 68.868 -0.154 0.000 1.151 116 T HN 0.015 nan 8.240 nan 0.000 0.529 117 S N -1.749 113.925 115.700 -0.044 0.000 2.603 117 S HA 0.227 3.528 4.470 -1.949 0.000 0.232 117 S C 0.112 174.793 174.600 0.134 0.000 1.016 117 S CA -0.546 57.744 58.200 0.151 0.000 0.976 117 S CB -0.440 62.913 63.200 0.255 0.000 0.921 117 S HN 0.813 nan 8.310 nan 0.000 0.516 118 H N 0.322 119.107 119.070 -0.474 0.000 2.481 118 H HA 0.551 3.941 4.556 -1.944 0.000 0.333 118 H C -1.300 173.641 175.328 -0.644 0.000 1.066 118 H CA -0.517 55.361 56.048 -0.284 0.000 1.209 118 H CB 1.057 30.764 29.762 -0.092 0.000 1.445 118 H HN 0.277 nan 8.280 nan 0.000 0.488 119 Y N 0.304 120.698 120.300 0.156 0.000 2.965 119 Y HA 0.120 3.497 4.550 -1.955 0.000 0.310 119 Y C 0.269 176.361 175.900 0.320 0.000 1.480 119 Y CA -1.032 57.117 58.100 0.082 0.000 1.094 119 Y CB 0.723 38.958 38.460 -0.375 0.000 1.377 119 Y HN 0.524 nan 8.280 nan 0.000 0.514 120 D N -0.645 120.079 120.400 0.540 0.000 2.478 120 D HA 0.350 3.821 4.640 -1.949 0.000 0.274 120 D C -0.600 175.811 176.300 0.184 0.000 1.234 120 D CA 0.041 54.204 54.000 0.272 0.000 1.069 120 D CB 0.935 41.879 40.800 0.241 0.000 1.113 120 D HN 0.330 nan 8.370 nan 0.000 0.571 121 T N -1.268 113.279 114.554 -0.011 0.000 2.906 121 T HA 0.521 3.702 4.350 -1.949 0.000 0.295 121 T C -1.376 173.134 174.700 -0.316 0.000 1.075 121 T CA -0.523 61.580 62.100 0.005 0.000 1.005 121 T CB 0.300 69.245 68.868 0.129 0.000 1.136 121 T HN 0.129 nan 8.240 nan 0.000 0.498 122 Y N 0.510 120.891 120.300 0.134 0.000 2.419 122 Y HA 0.667 4.018 4.550 -1.998 0.000 0.328 122 Y C 0.533 176.350 175.900 -0.137 0.000 1.162 122 Y CA -0.520 57.600 58.100 0.033 0.000 1.174 122 Y CB 1.315 39.875 38.460 0.168 0.000 1.228 122 Y HN 0.612 nan 8.280 nan 0.000 0.473 123 c N 1.815 120.242 118.600 -0.288 0.000 2.994 123 c HA 0.560 3.961 4.570 -1.949 0.000 0.304 123 c C -1.265 172.736 174.090 -0.149 0.000 1.273 123 c CA -1.192 54.918 56.329 -0.364 0.000 1.537 123 c CB 1.470 43.492 42.510 -0.813 0.000 2.001 123 c HN 0.709 nan 8.230 nan 0.000 0.471 124 F N 3.274 123.196 119.950 -0.046 0.000 2.507 124 F HA 0.564 3.903 4.527 -1.980 0.000 0.328 124 F C -0.557 175.328 175.800 0.142 0.000 1.136 124 F CA -0.480 57.564 58.000 0.074 0.000 0.930 124 F CB 0.786 39.818 39.000 0.054 0.000 1.166 124 F HN 0.601 nan 8.300 nan 0.000 0.436 125 N N 4.692 123.026 118.700 -0.609 0.000 2.511 125 N HA 0.418 3.989 4.740 -1.949 0.000 0.249 125 N C 0.388 175.348 175.510 -0.916 0.000 0.971 125 N CA 0.164 52.877 53.050 -0.563 0.000 0.938 125 N CB 1.732 40.113 38.487 -0.176 0.000 1.131 125 N HN 0.754 nan 8.380 nan 0.000 0.505 126 A N 2.491 124.771 122.820 -0.901 0.000 2.070 126 A HA -0.053 3.098 4.320 -1.949 0.000 0.220 126 A C 1.606 179.076 177.584 -0.190 0.000 1.159 126 A CA 1.244 52.989 52.037 -0.487 0.000 0.656 126 A CB -0.182 18.760 19.000 -0.097 0.000 0.800 126 A HN 0.617 nan 8.150 nan 0.000 0.453 127 S N -0.387 115.203 115.700 -0.184 0.000 2.593 127 S HA 0.450 3.751 4.470 -1.949 0.000 0.217 127 S C 1.014 175.549 174.600 -0.107 0.000 0.966 127 S CA 0.204 58.341 58.200 -0.105 0.000 0.914 127 S CB -0.256 62.894 63.200 -0.084 0.000 0.776 127 S HN 0.741 nan 8.310 nan 0.000 0.523 128 A N 2.766 125.500 122.820 -0.142 0.000 2.366 128 A HA 0.500 3.650 4.320 -1.949 0.000 0.250 128 A C -2.245 175.291 177.584 -0.080 0.000 1.099 128 A CA -1.133 50.826 52.037 -0.130 0.000 0.794 128 A CB -0.545 18.361 19.000 -0.157 0.000 1.056 128 A HN 0.138 nan 8.150 nan 0.000 0.499 129 P HA 0.143 nan 4.420 nan 0.000 0.270 129 P C -1.847 175.437 177.300 -0.026 0.000 1.223 129 P CA -0.920 62.147 63.100 -0.054 0.000 0.785 129 P CB 0.093 31.749 31.700 -0.073 0.000 0.923 130 P HA -0.075 nan 4.420 nan 0.000 0.225 130 P C 0.246 177.564 177.300 0.030 0.000 1.156 130 P CA 1.506 64.621 63.100 0.026 0.000 0.787 130 P CB 0.521 32.236 31.700 0.025 0.000 0.802 131 E N 0.312 120.514 120.200 0.003 0.000 3.666 131 E HA 0.190 3.371 4.350 -1.949 0.000 0.299 131 E C 0.030 176.597 176.600 -0.055 0.000 0.666 131 E CA -0.667 55.742 56.400 0.016 0.000 1.878 131 E CB -0.269 29.444 29.700 0.022 0.000 2.004 131 E HN 0.025 nan 8.360 nan 0.000 0.422 132 E N 1.317 121.463 120.200 -0.091 0.000 2.259 132 E HA 0.100 3.281 4.350 -1.949 0.000 0.281 132 E C -1.189 175.246 176.600 -0.275 0.000 1.037 132 E CA -0.111 56.097 56.400 -0.321 0.000 0.854 132 E CB 0.630 30.215 29.700 -0.193 0.000 1.051 132 E HN 0.172 nan 8.360 nan 0.000 0.409 133 D N 4.137 124.315 120.400 -0.370 0.000 2.469 133 D HA 0.195 3.665 4.640 -1.949 0.000 0.251 133 D C -0.840 175.306 176.300 -0.255 0.000 1.173 133 D CA -0.593 53.256 54.000 -0.251 0.000 0.882 133 D CB 0.615 41.284 40.800 -0.219 0.000 1.129 133 D HN 0.349 nan 8.370 nan 0.000 0.549 134 c N 3.100 121.597 118.600 -0.171 0.000 2.778 134 c HA 0.220 3.621 4.570 -1.949 0.000 0.294 134 c C 1.001 175.045 174.090 -0.078 0.000 1.331 134 c CA -0.178 56.083 56.329 -0.112 0.000 1.741 134 c CB -1.615 40.860 42.510 -0.059 0.000 2.106 134 c HN 0.688 nan 8.230 nan 0.000 0.603 135 T N 0.219 114.715 114.554 -0.096 0.000 2.856 135 T HA 0.310 3.491 4.350 -1.949 0.000 0.306 135 T C 0.383 175.033 174.700 -0.084 0.000 1.062 135 T CA -0.116 61.938 62.100 -0.076 0.000 1.083 135 T CB 0.805 69.622 68.868 -0.085 0.000 0.984 135 T HN 0.487 nan 8.240 nan 0.000 0.542 136 S N 0.725 116.396 115.700 -0.048 0.000 2.565 136 S HA 0.416 3.717 4.470 -1.949 0.000 0.276 136 S C -0.015 174.492 174.600 -0.154 0.000 1.326 136 S CA -1.060 57.123 58.200 -0.027 0.000 1.045 136 S CB 0.564 63.835 63.200 0.118 0.000 0.918 136 S HN 0.691 nan 8.310 nan 0.000 0.505 137 V N 3.105 122.917 119.914 -0.169 0.000 2.461 137 V HA 0.394 3.345 4.120 -1.949 0.000 0.275 137 V C 1.314 177.109 176.094 -0.499 0.000 1.047 137 V CA 0.185 62.330 62.300 -0.259 0.000 0.955 137 V CB 0.733 32.442 31.823 -0.191 0.000 0.988 137 V HN 1.188 nan 8.190 nan 0.000 0.471 138 T N -0.825 113.319 114.554 -0.683 0.000 3.111 138 T HA 0.317 3.498 4.350 -1.949 0.000 0.284 138 T C -0.179 174.225 174.700 -0.494 0.000 0.983 138 T CA -0.182 61.148 62.100 -1.284 0.000 0.900 138 T CB 0.096 68.358 68.868 -1.011 0.000 1.132 138 T HN 0.600 nan 8.240 nan 0.000 0.531 139 D N -0.018 120.241 120.400 -0.234 0.000 2.648 139 D HA 0.457 3.928 4.640 -1.949 0.000 0.244 139 D C -2.037 174.227 176.300 -0.060 0.000 1.244 139 D CA -0.665 53.275 54.000 -0.100 0.000 0.772 139 D CB 1.771 42.518 40.800 -0.089 0.000 1.379 139 D HN 0.096 nan 8.370 nan 0.000 0.428 140 L N 3.703 124.858 121.223 -0.112 0.000 2.495 140 L HA 0.526 3.697 4.340 -1.949 0.000 0.248 140 L C -1.917 174.861 176.870 -0.153 0.000 1.229 140 L CA -1.598 53.091 54.840 -0.251 0.000 0.942 140 L CB 1.572 43.418 42.059 -0.354 0.000 1.242 140 L HN 0.228 nan 8.230 nan 0.000 0.484 141 P HA -0.066 nan 4.420 nan 0.000 0.223 141 P C 0.199 177.487 177.300 -0.020 0.000 1.151 141 P CA 1.186 64.263 63.100 -0.037 0.000 0.787 141 P CB 0.235 31.926 31.700 -0.015 0.000 0.788 142 N N -0.646 118.040 118.700 -0.023 0.000 2.203 142 N HA 0.054 3.625 4.740 -1.949 0.000 0.207 142 N C 0.210 175.750 175.510 0.051 0.000 1.130 142 N CA -0.230 52.836 53.050 0.027 0.000 0.861 142 N CB 0.273 38.791 38.487 0.051 0.000 1.005 142 N HN 0.120 nan 8.380 nan 0.000 0.507 143 S N 0.808 116.489 115.700 -0.031 0.000 2.584 143 S HA 0.209 3.510 4.470 -1.949 0.000 0.270 143 S C -0.015 174.601 174.600 0.026 0.000 1.346 143 S CA -0.588 57.568 58.200 -0.074 0.000 1.018 143 S CB 0.191 63.298 63.200 -0.154 0.000 0.899 143 S HN 0.233 nan 8.310 nan 0.000 0.542 144 F N -1.018 118.942 119.950 0.016 0.000 2.572 144 F HA 0.676 4.034 4.527 -1.949 0.000 0.342 144 F C 0.073 175.873 175.800 -0.001 0.000 1.064 144 F CA -1.811 56.191 58.000 0.003 0.000 1.008 144 F CB -0.225 38.775 39.000 0.000 0.000 1.303 144 F HN 0.565 nan 8.300 nan 0.000 0.492 145 D N -0.367 120.187 120.400 0.256 0.000 2.488 145 D HA 0.439 3.909 4.640 -1.949 0.000 0.238 145 D C 0.090 176.463 176.300 0.121 0.000 1.138 145 D CA 1.383 55.463 54.000 0.133 0.000 0.873 145 D CB 0.560 41.431 40.800 0.118 0.000 1.183 145 D HN 1.049 nan 8.370 nan 0.000 0.458 146 G N 2.300 111.115 108.800 0.025 0.000 2.349 146 G HA2 0.266 3.057 3.960 -1.949 0.000 0.294 146 G HA3 0.266 3.057 3.960 -1.949 0.000 0.294 146 G C -2.627 172.259 174.900 -0.023 0.000 1.380 146 G CA -0.743 44.355 45.100 -0.004 0.000 0.811 146 G HN 0.326 nan 8.290 nan 0.000 0.519 147 P HA 0.222 nan 4.420 nan 0.000 0.261 147 P C 0.304 177.587 177.300 -0.028 0.000 1.268 147 P CA 0.090 63.178 63.100 -0.020 0.000 0.833 147 P CB 0.712 32.404 31.700 -0.013 0.000 1.231 148 V N 0.898 120.784 119.914 -0.047 0.000 2.546 148 V HA 0.189 3.140 4.120 -1.949 0.000 0.284 148 V C 0.640 176.720 176.094 -0.024 0.000 1.050 148 V CA 0.036 62.312 62.300 -0.040 0.000 0.981 148 V CB 0.919 32.703 31.823 -0.065 0.000 0.990 148 V HN -0.052 nan 8.190 nan 0.000 0.474 149 T N 6.723 121.272 114.554 -0.008 0.000 2.738 149 T HA 0.462 3.642 4.350 -1.949 0.000 0.294 149 T C -0.036 174.673 174.700 0.015 0.000 0.914 149 T CA 0.230 62.331 62.100 0.002 0.000 1.052 149 T CB -0.353 68.518 68.868 0.004 0.000 0.897 149 T HN 0.378 nan 8.240 nan 0.000 0.522 150 I N 3.503 124.083 120.570 0.017 0.000 2.321 150 I HA 0.283 3.284 4.170 -1.949 0.000 0.291 150 I C 0.400 176.539 176.117 0.036 0.000 0.998 150 I CA -0.493 60.829 61.300 0.037 0.000 1.227 150 I CB 1.392 39.412 38.000 0.034 0.000 1.368 150 I HN 0.440 nan 8.210 nan 0.000 0.466 151 T N 7.060 121.645 114.554 0.052 0.000 2.786 151 T HA 0.528 3.709 4.350 -1.949 0.000 0.283 151 T C -0.032 174.723 174.700 0.092 0.000 0.992 151 T CA -0.371 61.766 62.100 0.062 0.000 0.954 151 T CB 0.952 69.846 68.868 0.043 0.000 0.934 151 T HN 0.253 nan 8.240 nan 0.000 0.440 152 I N 3.343 123.994 120.570 0.135 0.000 2.441 152 I HA 0.310 3.310 4.170 -1.949 0.000 0.287 152 I C -0.272 175.950 176.117 0.176 0.000 1.049 152 I CA -0.456 60.959 61.300 0.191 0.000 1.381 152 I CB 0.965 39.118 38.000 0.255 0.000 1.409 152 I HN 0.261 nan 8.210 nan 0.000 0.523 153 V N 6.845 126.844 119.914 0.142 0.000 2.407 153 V HA 0.327 3.278 4.120 -1.949 0.000 0.291 153 V C 0.056 176.216 176.094 0.111 0.000 1.018 153 V CA -0.905 61.458 62.300 0.105 0.000 0.842 153 V CB 1.265 33.130 31.823 0.070 0.000 0.996 153 V HN 0.659 nan 8.190 nan 0.000 0.426 154 N N 2.988 121.757 118.700 0.115 0.000 2.463 154 N HA 0.296 3.867 4.740 -1.949 0.000 0.270 154 N C 1.085 176.643 175.510 0.079 0.000 1.205 154 N CA -0.567 52.543 53.050 0.100 0.000 0.974 154 N CB 1.708 40.266 38.487 0.117 0.000 1.197 154 N HN 0.545 nan 8.380 nan 0.000 0.504 155 R N 0.706 121.254 120.500 0.079 0.000 2.120 155 R HA -0.140 3.031 4.340 -1.949 0.000 0.234 155 R C 0.434 176.767 176.300 0.055 0.000 1.123 155 R CA 1.566 57.710 56.100 0.074 0.000 0.975 155 R CB -0.092 30.261 30.300 0.088 0.000 0.866 155 R HN 0.615 nan 8.270 nan 0.000 0.446 156 D N -1.626 118.804 120.400 0.051 0.000 2.363 156 D HA 0.035 3.506 4.640 -1.949 0.000 0.226 156 D C 1.092 177.408 176.300 0.028 0.000 1.020 156 D CA 0.891 54.913 54.000 0.038 0.000 0.892 156 D CB 0.207 41.029 40.800 0.036 0.000 0.900 156 D HN 0.369 nan 8.370 nan 0.000 0.531 157 G N -0.615 108.203 108.800 0.030 0.000 2.217 157 G HA2 -0.278 2.513 3.960 -1.949 0.000 0.246 157 G HA3 -0.278 2.513 3.960 -1.949 0.000 0.246 157 G C 0.504 175.396 174.900 -0.012 0.000 0.990 157 G CA 0.200 45.306 45.100 0.011 0.000 0.627 157 G HN 0.466 nan 8.290 nan 0.000 0.522 158 T N 2.103 116.657 114.554 -0.001 0.000 2.905 158 T HA 0.438 3.619 4.350 -1.949 0.000 0.299 158 T C 0.630 175.261 174.700 -0.114 0.000 1.024 158 T CA 0.542 62.606 62.100 -0.060 0.000 1.151 158 T CB 0.770 69.684 68.868 0.077 0.000 0.987 158 T HN 0.528 nan 8.240 nan 0.000 0.535 159 R N 1.520 121.785 120.500 -0.392 0.000 2.807 159 R HA 0.574 3.745 4.340 -1.949 0.000 0.276 159 R C -1.527 174.320 176.300 -0.755 0.000 0.979 159 R CA -0.847 55.058 56.100 -0.325 0.000 0.928 159 R CB 1.814 32.014 30.300 -0.166 0.000 1.191 159 R HN 0.599 nan 8.270 nan 0.000 0.471 160 Y N -0.514 119.794 120.300 0.014 0.000 2.362 160 Y HA 0.330 3.711 4.550 -1.949 0.000 0.326 160 Y C -0.517 175.386 175.900 0.006 0.000 1.083 160 Y CA -0.663 57.442 58.100 0.008 0.000 1.073 160 Y CB 2.476 40.941 38.460 0.009 0.000 1.211 160 Y HN 0.415 nan 8.280 nan 0.000 0.433 161 S N 3.841 119.600 115.700 0.098 0.000 2.532 161 S HA 0.815 4.116 4.470 -1.949 0.000 0.301 161 S C -0.948 173.679 174.600 0.044 0.000 1.083 161 S CA -1.112 57.121 58.200 0.055 0.000 1.025 161 S CB 1.789 65.002 63.200 0.022 0.000 1.056 161 S HN 0.627 nan 8.310 nan 0.000 0.494 162 K N 0.624 121.037 120.400 0.022 0.000 2.556 162 K HA 0.480 3.631 4.320 -1.949 0.000 0.274 162 K C -1.621 174.975 176.600 -0.006 0.000 0.966 162 K CA -1.077 55.214 56.287 0.007 0.000 0.865 162 K CB 1.693 34.192 32.500 -0.003 0.000 1.444 162 K HN 0.424 nan 8.250 nan 0.000 0.433 163 K N 0.867 121.261 120.400 -0.010 0.000 2.227 163 K HA 0.524 3.675 4.320 -1.949 0.000 0.280 163 K C -0.546 176.033 176.600 -0.035 0.000 1.041 163 K CA -0.048 56.228 56.287 -0.018 0.000 0.905 163 K CB 1.045 33.539 32.500 -0.010 0.000 1.068 163 K HN 0.854 nan 8.250 nan 0.000 0.470 164 G N 2.190 110.953 108.800 -0.061 0.000 2.364 164 G HA2 0.250 3.041 3.960 -1.949 0.000 0.286 164 G HA3 0.250 3.041 3.960 -1.949 0.000 0.286 164 G C -1.811 172.970 174.900 -0.198 0.000 1.241 164 G CA -0.459 44.574 45.100 -0.113 0.000 0.887 164 G HN 0.534 nan 8.290 nan 0.000 0.484 165 E N -1.897 118.054 120.200 -0.415 0.000 2.392 165 E HA 0.616 3.797 4.350 -1.949 0.000 0.279 165 E C -0.789 175.164 176.600 -1.078 0.000 0.964 165 E CA -0.706 55.312 56.400 -0.637 0.000 0.777 165 E CB 1.520 30.904 29.700 -0.527 0.000 1.249 165 E HN 0.854 nan 8.360 nan 0.000 0.449 166 Y N 0.196 120.064 120.300 -0.720 0.000 2.437 166 Y HA 0.536 3.936 4.550 -1.917 0.000 0.266 166 Y C 0.211 176.092 175.900 -0.031 0.000 1.077 166 Y CA -0.631 57.160 58.100 -0.515 0.000 1.235 166 Y CB 0.349 38.660 38.460 -0.249 0.000 1.303 166 Y HN 0.165 nan 8.280 nan 0.000 0.536 167 R N 1.951 122.214 120.500 -0.395 0.000 2.267 167 R HA 0.239 3.410 4.340 -1.949 0.000 0.319 167 R C 0.779 177.196 176.300 0.195 0.000 1.067 167 R CA 0.692 56.748 56.100 -0.073 0.000 0.936 167 R CB 0.846 31.001 30.300 -0.242 0.000 1.006 167 R HN 0.486 nan 8.270 nan 0.000 0.452 168 T N -1.886 112.787 114.554 0.198 0.000 3.040 168 T HA 0.069 3.249 4.350 -1.949 0.000 0.250 168 T C 0.478 175.092 174.700 -0.144 0.000 1.058 168 T CA 0.062 62.181 62.100 0.031 0.000 0.988 168 T CB 0.214 69.030 68.868 -0.087 0.000 0.993 168 T HN 0.459 nan 8.240 nan 0.000 0.519 169 H N 1.844 120.936 119.070 0.036 0.000 2.519 169 H HA 0.319 3.705 4.556 -1.951 0.000 0.316 169 H C 0.834 176.169 175.328 0.012 0.000 1.065 169 H CA -0.481 55.577 56.048 0.017 0.000 1.264 169 H CB 2.142 31.912 29.762 0.012 0.000 1.413 169 H HN 0.109 nan 8.280 nan 0.000 0.465 170 Q N 2.974 122.826 119.800 0.088 0.000 2.152 170 Q HA -0.192 2.978 4.340 -1.949 0.000 0.206 170 Q C 1.100 177.139 176.000 0.065 0.000 0.985 170 Q CA 1.770 57.606 55.803 0.056 0.000 0.863 170 Q CB 0.200 28.959 28.738 0.034 0.000 0.904 170 Q HN 0.623 nan 8.270 nan 0.000 0.422 171 E N 0.159 120.412 120.200 0.087 0.000 2.265 171 E HA -0.138 3.042 4.350 -1.949 0.000 0.196 171 E C 1.225 177.868 176.600 0.072 0.000 0.996 171 E CA 1.271 57.713 56.400 0.071 0.000 0.832 171 E CB -0.060 29.680 29.700 0.067 0.000 0.756 171 E HN 0.451 nan 8.360 nan 0.000 0.491 172 D N -0.331 120.118 120.400 0.081 0.000 2.289 172 D HA 0.057 3.528 4.640 -1.949 0.000 0.207 172 D C 0.822 177.147 176.300 0.042 0.000 0.966 172 D CA 0.376 54.416 54.000 0.067 0.000 0.868 172 D CB 0.348 41.186 40.800 0.063 0.000 0.943 172 D HN 0.202 nan 8.370 nan 0.000 0.514 173 I N 0.000 120.587 120.570 0.028 0.000 2.984 173 I HA 0.000 3.001 4.170 -1.949 0.000 0.288 173 I CA 0.000 61.301 61.300 0.002 0.000 1.566 173 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 173 I HN 0.000 nan 8.210 nan 0.000 0.494