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 2p9o_1_C DATA FIRST_RESID 26 DATA SEQUENCE SPFFKVKKLS EKAVIPTRGS PLSAGYDLSS AVDSKVPARG KALIPTDLSI DATA SEQUENCE AVPEGTYARI APRSGLAWKH SIDVGAGVID ADYRGPVGVI LFNHSDADFE DATA SEQUENCE VKFGDRIAQL IIEKIVTPDV VEVDDLD 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.675 174.600 0.125 0.000 1.055 26 S CA 0.000 58.258 58.200 0.097 0.000 1.107 26 S CB 0.000 63.266 63.200 0.110 0.000 0.593 27 P HA 0.633 nan 4.420 nan 0.000 0.275 27 P C -0.916 176.445 177.300 0.102 0.000 1.228 27 P CA -0.192 62.890 63.100 -0.030 0.000 0.786 27 P CB 0.007 31.687 31.700 -0.032 0.000 0.927 28 F N -0.676 119.316 119.950 0.070 0.000 2.645 28 F HA 0.722 5.250 4.527 0.002 0.000 0.310 28 F C -1.648 174.246 175.800 0.157 0.000 1.102 28 F CA -1.370 56.684 58.000 0.091 0.000 0.952 28 F CB 1.519 40.555 39.000 0.059 0.000 1.326 28 F HN 0.147 nan 8.300 nan 0.000 0.456 29 F N 2.766 122.831 119.950 0.190 0.000 2.716 29 F HA 0.551 5.079 4.527 0.002 0.000 0.354 29 F C -1.350 174.495 175.800 0.075 0.000 1.168 29 F CA -1.568 56.455 58.000 0.038 0.000 1.045 29 F CB 1.378 40.235 39.000 -0.238 0.000 1.311 29 F HN 0.544 nan 8.300 nan 0.000 0.477 30 K N 4.871 125.374 120.400 0.172 0.000 2.183 30 K HA 0.715 5.036 4.320 0.002 0.000 0.274 30 K C -1.149 175.329 176.600 -0.203 0.000 1.009 30 K CA -0.764 55.484 56.287 -0.066 0.000 0.888 30 K CB 2.387 34.892 32.500 0.009 0.000 1.078 30 K HN 0.343 nan 8.250 nan 0.000 0.459 31 V N 3.223 122.960 119.914 -0.296 0.000 2.588 31 V HA 0.326 4.447 4.120 0.002 0.000 0.304 31 V C -0.614 175.394 176.094 -0.143 0.000 1.042 31 V CA -0.902 61.241 62.300 -0.261 0.000 0.877 31 V CB 1.804 33.382 31.823 -0.408 0.000 0.996 31 V HN 0.653 nan 8.190 nan 0.000 0.425 32 K N 3.907 124.255 120.400 -0.088 0.000 2.323 32 K HA 0.502 4.824 4.320 0.002 0.000 0.259 32 K C -0.474 176.099 176.600 -0.044 0.000 0.947 32 K CA -0.759 55.491 56.287 -0.062 0.000 0.819 32 K CB 1.312 33.783 32.500 -0.050 0.000 1.109 32 K HN 0.598 nan 8.250 nan 0.000 0.429 33 K N 4.438 124.816 120.400 -0.037 0.000 2.368 33 K HA 0.105 4.426 4.320 0.002 0.000 0.282 33 K C 0.682 177.276 176.600 -0.010 0.000 1.035 33 K CA 0.011 56.287 56.287 -0.018 0.000 0.973 33 K CB 0.738 33.230 32.500 -0.012 0.000 0.957 33 K HN 0.556 nan 8.250 nan 0.000 0.474 34 L N 1.271 122.495 121.223 0.001 0.000 2.640 34 L HA 0.064 4.405 4.340 0.002 0.000 0.230 34 L C 0.737 177.615 176.870 0.013 0.000 1.123 34 L CA -0.076 54.766 54.840 0.004 0.000 0.900 34 L CB 0.245 42.308 42.059 0.008 0.000 1.146 34 L HN 0.649 nan 8.230 nan 0.000 0.484 35 S N -1.909 113.804 115.700 0.022 0.000 2.611 35 S HA 0.226 4.697 4.470 0.002 0.000 0.268 35 S C 0.117 174.740 174.600 0.039 0.000 1.156 35 S CA -0.539 57.680 58.200 0.032 0.000 0.817 35 S CB 1.604 64.833 63.200 0.048 0.000 1.122 35 S HN -0.050 nan 8.310 nan 0.000 0.466 36 E N 0.809 121.034 120.200 0.042 0.000 2.347 36 E HA 0.169 4.521 4.350 0.002 0.000 0.196 36 E C 1.348 178.005 176.600 0.095 0.000 1.008 36 E CA 1.037 57.466 56.400 0.048 0.000 0.852 36 E CB -0.065 29.652 29.700 0.029 0.000 0.783 36 E HN 0.618 nan 8.360 nan 0.000 0.505 37 K N 0.062 120.546 120.400 0.140 0.000 2.288 37 K HA 0.098 4.419 4.320 0.002 0.000 0.201 37 K C 0.746 177.484 176.600 0.230 0.000 1.048 37 K CA 0.492 56.964 56.287 0.308 0.000 0.956 37 K CB 0.030 32.782 32.500 0.420 0.000 0.746 37 K HN 0.036 nan 8.250 nan 0.000 0.461 38 A N 1.483 124.365 122.820 0.105 0.000 2.483 38 A HA 0.200 4.521 4.320 0.002 0.000 0.238 38 A C -0.014 177.581 177.584 0.018 0.000 1.070 38 A CA -0.155 51.903 52.037 0.034 0.000 0.770 38 A CB 0.408 19.420 19.000 0.021 0.000 1.008 38 A HN -0.007 nan 8.150 nan 0.000 0.497 39 V N 4.272 124.174 119.914 -0.019 0.000 2.417 39 V HA 0.210 4.331 4.120 0.002 0.000 0.291 39 V C 0.034 176.122 176.094 -0.009 0.000 1.024 39 V CA -0.777 61.515 62.300 -0.014 0.000 0.861 39 V CB 1.368 33.166 31.823 -0.041 0.000 0.985 39 V HN 0.683 nan 8.190 nan 0.000 0.436 40 I N 6.575 127.140 120.570 -0.009 0.000 2.668 40 I HA 0.157 4.329 4.170 0.002 0.000 0.285 40 I C -1.892 174.234 176.117 0.015 0.000 1.168 40 I CA -1.983 59.303 61.300 -0.024 0.000 1.424 40 I CB 0.004 37.983 38.000 -0.035 0.000 1.377 40 I HN 0.413 nan 8.210 nan 0.000 0.560 41 P HA 0.179 nan 4.420 nan 0.000 0.269 41 P C -0.295 177.129 177.300 0.206 0.000 1.209 41 P CA -0.012 63.176 63.100 0.146 0.000 0.776 41 P CB 0.496 32.349 31.700 0.253 0.000 0.876 42 T N -0.604 114.079 114.554 0.216 0.000 2.903 42 T HA 0.519 4.870 4.350 0.002 0.000 0.299 42 T C -0.267 174.514 174.700 0.135 0.000 1.093 42 T CA -1.229 60.987 62.100 0.193 0.000 1.002 42 T CB 1.388 70.313 68.868 0.096 0.000 1.127 42 T HN 0.164 nan 8.240 nan 0.000 0.488 43 R N 0.470 120.991 120.500 0.035 0.000 2.490 43 R HA 0.445 4.786 4.340 0.002 0.000 0.280 43 R C 1.587 177.857 176.300 -0.049 0.000 1.077 43 R CA -0.047 55.983 56.100 -0.117 0.000 1.065 43 R CB 0.632 30.778 30.300 -0.257 0.000 1.003 43 R HN 0.968 nan 8.270 nan 0.000 0.470 44 G N 0.877 109.644 108.800 -0.055 0.000 2.430 44 G HA2 -0.094 3.867 3.960 0.002 0.000 0.216 44 G HA3 -0.094 3.867 3.960 0.002 0.000 0.216 44 G C 0.194 175.077 174.900 -0.028 0.000 1.146 44 G CA 0.455 45.538 45.100 -0.027 0.000 0.793 44 G HN 0.474 nan 8.290 nan 0.000 0.537 45 S N -0.753 114.919 115.700 -0.046 0.000 2.632 45 S HA 0.489 4.960 4.470 0.002 0.000 0.289 45 S C -1.972 172.600 174.600 -0.047 0.000 1.115 45 S CA -0.824 57.353 58.200 -0.038 0.000 0.889 45 S CB 2.297 65.475 63.200 -0.037 0.000 1.116 45 S HN -0.144 nan 8.310 nan 0.000 0.486 46 P HA 0.003 nan 4.420 nan 0.000 0.216 46 P C 0.512 177.784 177.300 -0.047 0.000 1.153 46 P CA 1.214 64.294 63.100 -0.033 0.000 0.858 46 P CB 0.124 31.812 31.700 -0.020 0.000 0.789 47 L N -1.788 119.406 121.223 -0.049 0.000 2.741 47 L HA 0.177 4.518 4.340 0.002 0.000 0.237 47 L C 0.592 177.415 176.870 -0.078 0.000 1.178 47 L CA -0.292 54.514 54.840 -0.056 0.000 0.973 47 L CB -0.317 41.718 42.059 -0.041 0.000 1.255 47 L HN -0.153 nan 8.230 nan 0.000 0.498 48 S N 0.605 116.247 115.700 -0.096 0.000 2.561 48 S HA 0.016 4.488 4.470 0.002 0.000 0.294 48 S C 1.429 175.935 174.600 -0.156 0.000 1.294 48 S CA 0.410 58.538 58.200 -0.119 0.000 1.055 48 S CB 1.377 64.491 63.200 -0.144 0.000 0.819 48 S HN 0.456 nan 8.310 nan 0.000 0.503 49 A N 3.716 126.458 122.820 -0.131 0.000 1.930 49 A HA 0.285 4.606 4.320 0.002 0.000 0.217 49 A C 1.109 178.572 177.584 -0.201 0.000 1.175 49 A CA 1.213 53.168 52.037 -0.136 0.000 0.627 49 A CB -0.554 18.390 19.000 -0.092 0.000 0.815 49 A HN 0.853 nan 8.150 nan 0.000 0.443 50 G N -2.895 105.777 108.800 -0.214 0.000 2.630 50 G HA2 0.543 4.504 3.960 0.002 0.000 0.296 50 G HA3 0.543 4.504 3.960 0.002 0.000 0.296 50 G C -1.403 173.339 174.900 -0.264 0.000 1.285 50 G CA -0.649 44.340 45.100 -0.185 0.000 0.958 50 G HN 0.092 nan 8.290 nan 0.000 0.479 51 Y N 0.608 120.903 120.300 -0.009 0.000 2.331 51 Y HA 0.294 4.845 4.550 0.002 0.000 0.338 51 Y C 0.191 176.126 175.900 0.059 0.000 0.992 51 Y CA -0.900 57.242 58.100 0.068 0.000 1.121 51 Y CB 1.438 40.014 38.460 0.193 0.000 1.184 51 Y HN 0.290 nan 8.280 nan 0.000 0.469 52 D N 3.785 124.283 120.400 0.163 0.000 2.414 52 D HA 0.216 4.858 4.640 0.002 0.000 0.242 52 D C -0.480 175.886 176.300 0.110 0.000 1.129 52 D CA 0.325 54.387 54.000 0.103 0.000 0.885 52 D CB 1.131 41.969 40.800 0.064 0.000 1.198 52 D HN 0.445 nan 8.370 nan 0.000 0.437 53 L N 1.459 122.727 121.223 0.076 0.000 2.341 53 L HA 0.310 4.652 4.340 0.002 0.000 0.278 53 L C 0.179 177.057 176.870 0.014 0.000 1.005 53 L CA -0.560 54.315 54.840 0.057 0.000 0.818 53 L CB 1.788 43.883 42.059 0.060 0.000 1.259 53 L HN 0.148 nan 8.230 nan 0.000 0.418 54 S N 0.857 116.544 115.700 -0.021 0.000 2.501 54 S HA 0.337 4.808 4.470 0.002 0.000 0.301 54 S C -0.265 174.258 174.600 -0.128 0.000 1.096 54 S CA -0.452 57.697 58.200 -0.084 0.000 1.063 54 S CB 1.928 65.051 63.200 -0.128 0.000 1.042 54 S HN 0.615 nan 8.310 nan 0.000 0.494 55 S N 1.601 117.203 115.700 -0.163 0.000 2.549 55 S HA 0.365 4.836 4.470 0.002 0.000 0.279 55 S C 0.802 175.213 174.600 -0.314 0.000 1.321 55 S CA -0.400 57.703 58.200 -0.163 0.000 1.054 55 S CB 0.550 63.679 63.200 -0.118 0.000 0.899 55 S HN 0.832 nan 8.310 nan 0.000 0.497 56 A N 4.105 126.831 122.820 -0.156 0.000 2.379 56 A HA 0.494 4.815 4.320 0.002 0.000 0.236 56 A C 0.431 178.145 177.584 0.217 0.000 1.272 56 A CA 0.187 52.181 52.037 -0.071 0.000 0.886 56 A CB -0.490 18.543 19.000 0.055 0.000 0.962 56 A HN 1.287 nan 8.150 nan 0.000 0.504 57 V N -4.002 115.995 119.914 0.138 0.000 3.181 57 V HA 0.622 4.743 4.120 0.002 0.000 0.308 57 V C -1.886 174.300 176.094 0.153 0.000 1.214 57 V CA -1.318 61.104 62.300 0.203 0.000 1.053 57 V CB 1.728 33.609 31.823 0.097 0.000 1.069 57 V HN 0.120 nan 8.190 nan 0.000 0.441 58 D N 1.773 122.250 120.400 0.128 0.000 2.232 58 D HA 0.683 5.324 4.640 0.002 0.000 0.242 58 D C -0.509 175.800 176.300 0.015 0.000 1.093 58 D CA 0.155 54.190 54.000 0.058 0.000 0.845 58 D CB 1.614 42.442 40.800 0.048 0.000 1.124 58 D HN 0.904 nan 8.370 nan 0.000 0.467 59 S N 1.783 117.473 115.700 -0.017 0.000 2.546 59 S HA 0.300 4.771 4.470 0.002 0.000 0.272 59 S C -0.991 173.584 174.600 -0.042 0.000 1.140 59 S CA -1.054 57.136 58.200 -0.017 0.000 0.920 59 S CB 1.001 64.202 63.200 0.001 0.000 1.083 59 S HN 0.387 nan 8.310 nan 0.000 0.476 60 K N 2.979 123.359 120.400 -0.033 0.000 2.326 60 K HA 0.446 4.767 4.320 0.002 0.000 0.275 60 K C -1.021 175.589 176.600 0.016 0.000 1.018 60 K CA -0.302 55.967 56.287 -0.030 0.000 0.962 60 K CB 0.495 32.983 32.500 -0.020 0.000 0.953 60 K HN 0.460 nan 8.250 nan 0.000 0.475 61 V N 6.780 126.731 119.914 0.063 0.000 2.304 61 V HA 0.256 4.378 4.120 0.002 0.000 0.278 61 V C -2.287 173.865 176.094 0.097 0.000 1.018 61 V CA -2.173 60.188 62.300 0.101 0.000 0.814 61 V CB 0.784 32.717 31.823 0.183 0.000 1.021 61 V HN 0.837 nan 8.190 nan 0.000 0.440 62 P HA 0.155 nan 4.420 nan 0.000 0.269 62 P C 0.154 177.489 177.300 0.059 0.000 1.209 62 P CA 0.072 63.204 63.100 0.054 0.000 0.776 62 P CB 0.574 32.298 31.700 0.041 0.000 0.876 63 A N 4.035 126.887 122.820 0.055 0.000 2.580 63 A HA -0.058 4.263 4.320 0.002 0.000 0.244 63 A C 0.831 178.439 177.584 0.041 0.000 1.045 63 A CA 0.295 52.361 52.037 0.047 0.000 0.761 63 A CB -0.693 18.332 19.000 0.041 0.000 0.962 63 A HN 0.641 nan 8.150 nan 0.000 0.512 64 R N -0.037 120.485 120.500 0.037 0.000 3.875 64 R HA -0.195 4.147 4.340 0.002 0.000 0.321 64 R C 0.494 176.822 176.300 0.048 0.000 1.196 64 R CA 1.323 57.447 56.100 0.041 0.000 0.868 64 R CB -2.362 27.962 30.300 0.040 0.000 1.333 64 R HN 1.517 nan 8.270 nan 0.000 0.522 65 G N -0.234 108.600 108.800 0.057 0.000 3.247 65 G HA2 0.738 4.699 3.960 0.002 0.000 0.226 65 G HA3 0.738 4.699 3.960 0.002 0.000 0.226 65 G C -0.660 174.318 174.900 0.129 0.000 1.220 65 G CA -0.029 45.123 45.100 0.086 0.000 0.875 65 G HN 0.149 nan 8.290 nan 0.000 0.606 66 K N -2.336 118.125 120.400 0.101 0.000 2.578 66 K HA 0.784 5.105 4.320 0.002 0.000 0.287 66 K C -1.482 175.119 176.600 0.002 0.000 1.010 66 K CA -0.861 55.460 56.287 0.057 0.000 0.889 66 K CB 1.931 34.484 32.500 0.087 0.000 1.514 66 K HN 1.289 nan 8.250 nan 0.000 0.424 67 A N 0.814 123.601 122.820 -0.055 0.000 2.574 67 A HA 0.621 4.942 4.320 0.002 0.000 0.297 67 A C -2.149 175.391 177.584 -0.072 0.000 1.062 67 A CA -0.793 51.223 52.037 -0.036 0.000 0.686 67 A CB 1.790 20.788 19.000 -0.004 0.000 1.285 67 A HN 0.579 nan 8.150 nan 0.000 0.403 68 L N 3.103 124.299 121.223 -0.046 0.000 2.298 68 L HA 0.652 4.994 4.340 0.002 0.000 0.284 68 L C -1.215 175.641 176.870 -0.022 0.000 1.013 68 L CA -0.464 54.346 54.840 -0.048 0.000 0.824 68 L CB 0.943 42.980 42.059 -0.035 0.000 1.221 68 L HN 0.522 nan 8.230 nan 0.000 0.418 69 I N 7.393 127.950 120.570 -0.022 0.000 2.328 69 I HA 0.399 4.570 4.170 0.002 0.000 0.287 69 I C -2.163 173.956 176.117 0.003 0.000 1.012 69 I CA -2.169 59.128 61.300 -0.006 0.000 1.195 69 I CB 1.085 39.081 38.000 -0.006 0.000 1.350 69 I HN 0.424 nan 8.210 nan 0.000 0.464 70 P HA 0.234 nan 4.420 nan 0.000 0.274 70 P C 0.552 177.861 177.300 0.014 0.000 1.231 70 P CA -0.082 63.032 63.100 0.024 0.000 0.790 70 P CB 1.209 32.930 31.700 0.035 0.000 0.951 71 T N -0.675 113.891 114.554 0.021 0.000 2.990 71 T HA 0.028 4.379 4.350 0.002 0.000 0.250 71 T C -0.162 174.547 174.700 0.015 0.000 1.041 71 T CA 0.123 62.229 62.100 0.009 0.000 1.010 71 T CB -0.657 68.229 68.868 0.029 0.000 1.003 71 T HN 0.452 nan 8.240 nan 0.000 0.499 72 D N 1.083 121.502 120.400 0.032 0.000 2.837 72 D HA -0.123 4.518 4.640 0.002 0.000 0.230 72 D C -0.683 175.631 176.300 0.024 0.000 1.152 72 D CA 0.639 54.660 54.000 0.034 0.000 0.736 72 D CB -1.473 39.354 40.800 0.046 0.000 1.084 72 D HN 0.426 nan 8.370 nan 0.000 0.429 73 L N -0.707 120.533 121.223 0.029 0.000 2.354 73 L HA 0.596 4.937 4.340 0.002 0.000 0.269 73 L C 0.501 177.392 176.870 0.035 0.000 1.005 73 L CA -0.738 54.115 54.840 0.022 0.000 0.819 73 L CB 2.222 44.296 42.059 0.025 0.000 1.311 73 L HN -0.223 nan 8.230 nan 0.000 0.423 74 S N 1.986 117.693 115.700 0.011 0.000 2.568 74 S HA 0.813 5.284 4.470 0.002 0.000 0.302 74 S C -0.615 174.000 174.600 0.026 0.000 1.082 74 S CA -0.562 57.642 58.200 0.008 0.000 1.009 74 S CB 1.971 65.144 63.200 -0.044 0.000 1.069 74 S HN 0.525 nan 8.310 nan 0.000 0.500 75 I N -0.952 119.662 120.570 0.074 0.000 3.074 75 I HA 1.012 5.183 4.170 0.002 0.000 0.310 75 I C -1.088 175.122 176.117 0.155 0.000 1.153 75 I CA -1.367 60.014 61.300 0.135 0.000 0.993 75 I CB 2.052 40.223 38.000 0.285 0.000 1.237 75 I HN 0.634 nan 8.210 nan 0.000 0.443 76 A N 3.119 126.075 122.820 0.226 0.000 2.398 76 A HA 0.799 5.120 4.320 0.002 0.000 0.301 76 A C -0.768 177.062 177.584 0.410 0.000 1.041 76 A CA -0.492 51.718 52.037 0.289 0.000 0.711 76 A CB 1.542 20.702 19.000 0.267 0.000 1.240 76 A HN 1.218 nan 8.150 nan 0.000 0.420 77 V N -0.594 119.459 119.914 0.232 0.000 3.046 77 V HA 0.860 4.982 4.120 0.002 0.000 0.316 77 V C -3.022 172.913 176.094 -0.265 0.000 1.104 77 V CA -2.814 59.444 62.300 -0.070 0.000 1.006 77 V CB 1.476 33.224 31.823 -0.125 0.000 1.058 77 V HN 0.621 nan 8.190 nan 0.000 0.440 78 P HA 0.213 nan 4.420 nan 0.000 0.272 78 P C -0.318 176.898 177.300 -0.141 0.000 1.223 78 P CA -0.162 62.611 63.100 -0.545 0.000 0.784 78 P CB 0.347 31.677 31.700 -0.617 0.000 0.923 79 E N 1.277 121.472 120.200 -0.008 0.000 2.502 79 E HA 0.106 4.457 4.350 0.002 0.000 0.261 79 E C 0.967 177.563 176.600 -0.006 0.000 0.974 79 E CA 1.053 57.466 56.400 0.022 0.000 0.936 79 E CB -0.498 29.235 29.700 0.054 0.000 0.926 79 E HN 0.777 nan 8.360 nan 0.000 0.459 80 G N 2.778 111.584 108.800 0.011 0.000 2.157 80 G HA2 -0.263 3.698 3.960 0.002 0.000 0.248 80 G HA3 -0.263 3.698 3.960 0.002 0.000 0.248 80 G C 0.186 175.092 174.900 0.011 0.000 0.979 80 G CA 0.556 45.661 45.100 0.009 0.000 0.650 80 G HN 0.906 nan 8.290 nan 0.000 0.529 81 T N -2.235 112.326 114.554 0.012 0.000 2.838 81 T HA 0.814 5.165 4.350 0.002 0.000 0.292 81 T C -0.621 174.156 174.700 0.129 0.000 1.113 81 T CA -0.156 61.958 62.100 0.023 0.000 1.008 81 T CB 2.722 71.533 68.868 -0.096 0.000 1.259 81 T HN 1.691 nan 8.240 nan 0.000 0.520 82 Y N -0.991 119.272 120.300 -0.062 0.000 2.615 82 Y HA 0.848 5.401 4.550 0.004 0.000 0.341 82 Y C -1.012 174.845 175.900 -0.072 0.000 1.089 82 Y CA -1.824 56.246 58.100 -0.050 0.000 1.049 82 Y CB 1.038 39.479 38.460 -0.031 0.000 1.296 82 Y HN 0.980 nan 8.280 nan 0.000 0.470 83 A N 3.059 125.810 122.820 -0.116 0.000 2.252 83 A HA 0.608 4.929 4.320 0.002 0.000 0.309 83 A C -0.454 177.007 177.584 -0.205 0.000 1.285 83 A CA -0.823 51.066 52.037 -0.246 0.000 0.900 83 A CB 0.235 19.159 19.000 -0.126 0.000 1.157 83 A HN 0.783 nan 8.150 nan 0.000 0.536 84 R N 2.969 123.234 120.500 -0.392 0.000 2.229 84 R HA 0.422 4.763 4.340 0.002 0.000 0.328 84 R C -0.487 175.774 176.300 -0.066 0.000 1.009 84 R CA -0.630 55.373 56.100 -0.162 0.000 0.864 84 R CB 0.492 30.662 30.300 -0.218 0.000 1.085 84 R HN 0.767 nan 8.270 nan 0.000 0.453 85 I N 3.789 124.363 120.570 0.007 0.000 2.347 85 I HA 0.330 4.502 4.170 0.002 0.000 0.294 85 I C -0.753 175.374 176.117 0.016 0.000 1.090 85 I CA 0.361 61.666 61.300 0.008 0.000 1.314 85 I CB 0.880 38.889 38.000 0.015 0.000 1.423 85 I HN 0.632 nan 8.210 nan 0.000 0.503 86 A N 8.761 131.586 122.820 0.008 0.000 2.320 86 A HA 0.894 5.216 4.320 0.002 0.000 0.334 86 A C -2.662 174.937 177.584 0.024 0.000 1.147 86 A CA -1.728 50.318 52.037 0.015 0.000 0.820 86 A CB 0.563 19.561 19.000 -0.003 0.000 1.218 86 A HN 0.653 nan 8.150 nan 0.000 0.482 87 P HA 0.240 nan 4.420 nan 0.000 0.275 87 P C -0.865 176.456 177.300 0.036 0.000 1.228 87 P CA -0.152 62.972 63.100 0.041 0.000 0.786 87 P CB 0.675 32.410 31.700 0.058 0.000 0.927 88 R N 1.046 121.571 120.500 0.041 0.000 2.390 88 R HA 0.178 4.519 4.340 0.002 0.000 0.291 88 R C 1.728 178.062 176.300 0.056 0.000 1.070 88 R CA -0.237 55.889 56.100 0.044 0.000 1.014 88 R CB 0.351 30.681 30.300 0.050 0.000 1.007 88 R HN 0.535 nan 8.270 nan 0.000 0.466 89 S N 1.767 117.499 115.700 0.053 0.000 2.406 89 S HA -0.101 4.370 4.470 0.002 0.000 0.228 89 S C 1.986 176.652 174.600 0.110 0.000 1.020 89 S CA 0.803 59.045 58.200 0.070 0.000 0.965 89 S CB -0.281 62.943 63.200 0.040 0.000 0.798 89 S HN 0.783 nan 8.310 nan 0.000 0.488 90 G N 2.272 111.128 108.800 0.092 0.000 2.459 90 G HA2 -0.117 3.844 3.960 0.002 0.000 0.217 90 G HA3 -0.117 3.844 3.960 0.002 0.000 0.217 90 G C 1.447 176.381 174.900 0.056 0.000 1.183 90 G CA 1.005 46.160 45.100 0.092 0.000 0.776 90 G HN 0.486 nan 8.290 nan 0.000 0.552 91 L N 0.529 121.801 121.223 0.082 0.000 2.079 91 L HA -0.136 4.205 4.340 0.002 0.000 0.210 91 L C 3.376 180.248 176.870 0.003 0.000 1.081 91 L CA 1.199 56.083 54.840 0.073 0.000 0.752 91 L CB -0.271 41.819 42.059 0.051 0.000 0.896 91 L HN 0.361 nan 8.230 nan 0.000 0.433 92 A N -0.949 121.903 122.820 0.054 0.000 1.855 92 A HA -0.249 4.072 4.320 0.002 0.000 0.213 92 A C 2.139 179.791 177.584 0.112 0.000 1.195 92 A CA 1.160 53.248 52.037 0.085 0.000 0.610 92 A CB -0.975 18.099 19.000 0.124 0.000 0.837 92 A HN 0.668 nan 8.150 nan 0.000 0.444 93 W N 0.849 122.111 121.300 -0.062 0.000 2.409 93 W HA -0.101 4.560 4.660 0.001 0.000 0.299 93 W C 1.767 178.205 176.519 -0.135 0.000 1.203 93 W CA 1.626 58.926 57.345 -0.076 0.000 1.298 93 W CB -0.045 29.378 29.460 -0.062 0.000 1.127 93 W HN 0.269 nan 8.180 nan 0.000 0.528 94 K N -1.216 118.933 120.400 -0.419 0.000 2.116 94 K HA -0.117 4.205 4.320 0.002 0.000 0.203 94 K C 1.303 177.420 176.600 -0.806 0.000 1.052 94 K CA 0.984 56.823 56.287 -0.746 0.000 0.952 94 K CB -0.183 31.828 32.500 -0.816 0.000 0.729 94 K HN 0.188 nan 8.250 nan 0.000 0.446 95 H N -0.965 117.943 119.070 -0.270 0.000 3.058 95 H HA 0.235 4.792 4.556 0.002 0.000 0.266 95 H C 0.010 175.157 175.328 -0.302 0.000 1.135 95 H CA -0.013 55.823 56.048 -0.353 0.000 1.174 95 H CB 0.991 30.331 29.762 -0.702 0.000 1.581 95 H HN -0.018 nan 8.280 nan 0.000 0.553 96 S N 0.835 116.460 115.700 -0.124 0.000 3.521 96 S HA -0.147 4.324 4.470 0.002 0.000 0.328 96 S C 0.390 174.982 174.600 -0.014 0.000 1.165 96 S CA 0.338 58.525 58.200 -0.022 0.000 0.941 96 S CB -1.604 61.597 63.200 0.002 0.000 0.951 96 S HN 0.322 nan 8.310 nan 0.000 0.539 97 I N 1.795 122.320 120.570 -0.076 0.000 2.331 97 I HA 0.469 4.640 4.170 0.002 0.000 0.292 97 I C 0.418 176.548 176.117 0.022 0.000 0.998 97 I CA -0.084 61.158 61.300 -0.098 0.000 1.267 97 I CB 1.351 39.207 38.000 -0.240 0.000 1.386 97 I HN 0.101 nan 8.210 nan 0.000 0.476 98 D N 4.754 125.197 120.400 0.071 0.000 2.450 98 D HA 0.489 5.130 4.640 0.002 0.000 0.238 98 D C -1.050 175.319 176.300 0.115 0.000 1.020 98 D CA -0.395 53.705 54.000 0.167 0.000 1.010 98 D CB 2.739 43.768 40.800 0.381 0.000 1.342 98 D HN 0.072 nan 8.370 nan 0.000 0.530 99 V N 1.417 121.400 119.914 0.115 0.000 2.398 99 V HA 0.679 4.800 4.120 0.002 0.000 0.286 99 V C 1.002 177.148 176.094 0.087 0.000 1.026 99 V CA -0.503 61.820 62.300 0.038 0.000 0.868 99 V CB 1.170 33.010 31.823 0.027 0.000 0.982 99 V HN 0.593 nan 8.190 nan 0.000 0.443 100 G N 2.654 111.405 108.800 -0.081 0.000 2.522 100 G HA2 0.650 4.611 3.960 0.002 0.000 0.304 100 G HA3 0.650 4.611 3.960 0.002 0.000 0.304 100 G C 0.525 175.428 174.900 0.005 0.000 1.210 100 G CA 0.317 45.443 45.100 0.044 0.000 0.960 100 G HN 1.440 nan 8.290 nan 0.000 0.497 101 A N -0.816 122.043 122.820 0.065 0.000 5.318 101 A HA 0.210 4.531 4.320 0.002 0.000 0.329 101 A C 2.379 179.980 177.584 0.027 0.000 1.789 101 A CA 3.469 55.521 52.037 0.025 0.000 0.711 101 A CB -1.394 17.591 19.000 -0.026 0.000 1.398 101 A HN 2.920 nan 8.150 nan 0.000 0.392 102 G N -4.201 104.603 108.800 0.005 0.000 2.194 102 G HA2 0.081 4.042 3.960 0.002 0.000 0.236 102 G HA3 0.081 4.042 3.960 0.002 0.000 0.236 102 G C 0.420 175.368 174.900 0.081 0.000 0.987 102 G CA 0.717 45.837 45.100 0.033 0.000 0.635 102 G HN 1.985 nan 8.290 nan 0.000 0.520 103 V N 2.456 122.408 119.914 0.062 0.000 2.356 103 V HA 0.465 4.586 4.120 0.002 0.000 0.258 103 V C 0.644 176.761 176.094 0.038 0.000 1.065 103 V CA -0.037 62.323 62.300 0.099 0.000 0.935 103 V CB 0.833 32.626 31.823 -0.051 0.000 1.061 103 V HN 0.326 nan 8.190 nan 0.000 0.484 104 I N 4.408 125.055 120.570 0.127 0.000 2.328 104 I HA 0.330 4.502 4.170 0.002 0.000 0.287 104 I C 0.103 176.314 176.117 0.156 0.000 1.012 104 I CA -0.539 60.797 61.300 0.059 0.000 1.195 104 I CB 1.103 39.154 38.000 0.086 0.000 1.350 104 I HN 0.455 nan 8.210 nan 0.000 0.464 105 D N 4.436 124.902 120.400 0.110 0.000 2.382 105 D HA 0.089 4.730 4.640 0.002 0.000 0.240 105 D C 1.102 177.507 176.300 0.174 0.000 1.146 105 D CA 0.019 54.098 54.000 0.131 0.000 0.897 105 D CB 1.426 42.282 40.800 0.094 0.000 1.197 105 D HN 0.635 nan 8.370 nan 0.000 0.432 106 A N 1.791 124.696 122.820 0.143 0.000 2.076 106 A HA -0.197 4.124 4.320 0.002 0.000 0.220 106 A C 1.157 178.827 177.584 0.144 0.000 1.160 106 A CA 1.578 53.691 52.037 0.128 0.000 0.653 106 A CB -0.213 18.841 19.000 0.089 0.000 0.801 106 A HN 0.586 nan 8.150 nan 0.000 0.455 107 D N -2.900 117.583 120.400 0.139 0.000 2.368 107 D HA 0.071 4.712 4.640 0.002 0.000 0.218 107 D C 0.099 176.485 176.300 0.144 0.000 1.112 107 D CA -0.511 53.562 54.000 0.122 0.000 0.834 107 D CB -0.708 40.148 40.800 0.092 0.000 0.953 107 D HN 0.399 nan 8.370 nan 0.000 0.505 108 Y N 1.822 122.157 120.300 0.058 0.000 2.393 108 Y HA 0.321 4.872 4.550 0.002 0.000 0.338 108 Y C 0.720 176.652 175.900 0.054 0.000 1.029 108 Y CA -0.395 57.735 58.100 0.050 0.000 1.239 108 Y CB 0.778 39.268 38.460 0.050 0.000 1.170 108 Y HN -0.251 nan 8.280 nan 0.000 0.515 109 R N 4.139 124.315 120.500 -0.541 0.000 2.508 109 R HA 0.245 4.587 4.340 0.002 0.000 0.300 109 R C 0.589 176.536 176.300 -0.589 0.000 0.970 109 R CA 0.300 56.156 56.100 -0.406 0.000 1.102 109 R CB 0.436 30.624 30.300 -0.188 0.000 1.246 109 R HN 0.862 nan 8.270 nan 0.000 0.539 110 G N 2.121 110.152 108.800 -1.282 0.000 2.621 110 G HA2 0.325 4.286 3.960 0.002 0.000 0.271 110 G HA3 0.325 4.286 3.960 0.002 0.000 0.271 110 G C -2.509 172.219 174.900 -0.285 0.000 1.236 110 G CA -0.879 43.794 45.100 -0.711 0.000 0.958 110 G HN -0.103 nan 8.290 nan 0.000 0.512 111 P HA 0.216 nan 4.420 nan 0.000 0.271 111 P C -0.390 177.045 177.300 0.226 0.000 1.218 111 P CA -0.385 62.767 63.100 0.087 0.000 0.780 111 P CB 1.056 32.799 31.700 0.072 0.000 0.901 112 V N 3.185 123.205 119.914 0.177 0.000 2.385 112 V HA 0.534 4.655 4.120 0.002 0.000 0.269 112 V C 0.945 177.098 176.094 0.099 0.000 1.043 112 V CA 0.097 62.504 62.300 0.178 0.000 0.906 112 V CB 0.636 32.553 31.823 0.157 0.000 0.995 112 V HN 0.737 nan 8.190 nan 0.000 0.467 113 G N 3.615 112.457 108.800 0.071 0.000 2.420 113 G HA2 0.628 4.589 3.960 0.002 0.000 0.331 113 G HA3 0.628 4.589 3.960 0.002 0.000 0.331 113 G C -1.158 173.741 174.900 -0.002 0.000 1.168 113 G CA -0.524 44.593 45.100 0.028 0.000 0.936 113 G HN 0.507 nan 8.290 nan 0.000 0.479 114 V N 2.311 122.215 119.914 -0.016 0.000 2.384 114 V HA 0.344 4.465 4.120 0.002 0.000 0.287 114 V C 0.004 176.050 176.094 -0.080 0.000 1.020 114 V CA -0.686 61.592 62.300 -0.038 0.000 0.850 114 V CB 1.269 33.080 31.823 -0.021 0.000 0.987 114 V HN 0.775 nan 8.190 nan 0.000 0.436 115 I N 6.445 126.936 120.570 -0.132 0.000 2.325 115 I HA 0.503 4.674 4.170 0.002 0.000 0.291 115 I C -0.731 175.187 176.117 -0.331 0.000 1.019 115 I CA 0.523 61.675 61.300 -0.246 0.000 1.302 115 I CB 0.431 38.241 38.000 -0.317 0.000 1.401 115 I HN 0.490 nan 8.210 nan 0.000 0.485 116 L N 7.439 128.481 121.223 -0.302 0.000 2.329 116 L HA 0.528 4.869 4.340 0.002 0.000 0.279 116 L C -1.004 175.681 176.870 -0.308 0.000 1.014 116 L CA -0.571 54.125 54.840 -0.241 0.000 0.814 116 L CB 1.278 43.287 42.059 -0.085 0.000 1.257 116 L HN 0.483 nan 8.230 nan 0.000 0.424 117 F N 1.572 121.447 119.950 -0.125 0.000 2.436 117 F HA 0.328 4.856 4.527 0.000 0.000 0.340 117 F C 0.481 176.025 175.800 -0.427 0.000 1.113 117 F CA -0.941 56.898 58.000 -0.269 0.000 1.022 117 F CB 1.335 40.140 39.000 -0.324 0.000 1.128 117 F HN 0.364 nan 8.300 nan 0.000 0.466 118 N N 2.843 121.456 118.700 -0.144 0.000 2.527 118 N HA 0.073 4.814 4.740 0.002 0.000 0.236 118 N C -0.403 174.991 175.510 -0.194 0.000 0.999 118 N CA -0.210 52.747 53.050 -0.154 0.000 0.935 118 N CB 0.032 38.506 38.487 -0.023 0.000 1.132 118 N HN 0.473 nan 8.380 nan 0.000 0.511 119 H N 1.151 120.245 119.070 0.040 0.000 2.713 119 H HA 0.208 4.765 4.556 0.001 0.000 0.294 119 H C 0.052 175.379 175.328 -0.001 0.000 1.366 119 H CA -0.143 55.913 56.048 0.013 0.000 1.139 119 H CB -0.398 29.369 29.762 0.008 0.000 1.487 119 H HN 0.543 nan 8.280 nan 0.000 0.504 120 S N -0.805 114.935 115.700 0.067 0.000 2.638 120 S HA 0.205 4.677 4.470 0.002 0.000 0.274 120 S C 0.044 174.666 174.600 0.036 0.000 1.157 120 S CA -0.940 57.284 58.200 0.040 0.000 0.826 120 S CB 2.213 65.421 63.200 0.014 0.000 1.139 120 S HN 0.051 nan 8.310 nan 0.000 0.474 121 D N 0.931 121.348 120.400 0.029 0.000 2.328 121 D HA 0.307 4.948 4.640 0.002 0.000 0.221 121 D C 0.512 176.831 176.300 0.033 0.000 1.072 121 D CA 0.358 54.375 54.000 0.029 0.000 0.850 121 D CB 0.411 41.224 40.800 0.021 0.000 0.922 121 D HN 0.704 nan 8.370 nan 0.000 0.516 122 A N 1.014 123.859 122.820 0.041 0.000 2.274 122 A HA 0.230 4.551 4.320 0.002 0.000 0.309 122 A C 0.070 177.703 177.584 0.082 0.000 1.226 122 A CA -0.622 51.450 52.037 0.058 0.000 0.853 122 A CB 0.924 19.965 19.000 0.069 0.000 1.146 122 A HN -0.160 nan 8.150 nan 0.000 0.518 123 D N 0.832 121.277 120.400 0.075 0.000 2.443 123 D HA 0.323 4.964 4.640 0.002 0.000 0.239 123 D C -0.800 175.589 176.300 0.149 0.000 1.136 123 D CA 1.129 55.182 54.000 0.087 0.000 0.879 123 D CB 0.591 41.417 40.800 0.043 0.000 1.195 123 D HN 0.358 nan 8.370 nan 0.000 0.443 124 F N 0.763 120.692 119.950 -0.034 0.000 2.577 124 F HA 0.358 4.886 4.527 0.002 0.000 0.318 124 F C -0.537 175.224 175.800 -0.066 0.000 1.065 124 F CA -0.958 57.001 58.000 -0.068 0.000 0.929 124 F CB 1.833 40.785 39.000 -0.080 0.000 1.237 124 F HN 0.180 nan 8.300 nan 0.000 0.468 125 E N 3.169 122.781 120.200 -0.981 0.000 2.246 125 E HA 0.520 4.871 4.350 0.002 0.000 0.266 125 E C -1.825 174.253 176.600 -0.871 0.000 0.880 125 E CA -0.765 55.243 56.400 -0.654 0.000 0.762 125 E CB 1.950 31.426 29.700 -0.373 0.000 1.180 125 E HN 0.489 nan 8.360 nan 0.000 0.416 126 V N 4.874 124.543 119.914 -0.408 0.000 2.488 126 V HA 0.198 4.319 4.120 0.002 0.000 0.277 126 V C 0.149 176.158 176.094 -0.143 0.000 1.046 126 V CA -0.166 62.011 62.300 -0.205 0.000 0.986 126 V CB 1.065 32.876 31.823 -0.018 0.000 0.989 126 V HN 0.624 nan 8.190 nan 0.000 0.475 127 K N 3.825 124.158 120.400 -0.111 0.000 2.118 127 K HA 0.377 4.698 4.320 0.002 0.000 0.267 127 K C -0.211 176.404 176.600 0.024 0.000 0.991 127 K CA -0.663 55.606 56.287 -0.030 0.000 0.916 127 K CB 1.216 33.701 32.500 -0.025 0.000 1.041 127 K HN 0.539 nan 8.250 nan 0.000 0.455 128 F N 1.289 121.218 119.950 -0.035 0.000 2.623 128 F HA -0.055 4.473 4.527 0.002 0.000 0.386 128 F C 1.326 177.122 175.800 -0.007 0.000 1.068 128 F CA 1.996 59.986 58.000 -0.017 0.000 1.265 128 F CB 0.070 39.060 39.000 -0.016 0.000 1.026 128 F HN 0.898 nan 8.300 nan 0.000 0.568 129 G N 3.281 111.564 108.800 -0.861 0.000 2.184 129 G HA2 -0.311 3.650 3.960 0.002 0.000 0.264 129 G HA3 -0.311 3.650 3.960 0.002 0.000 0.264 129 G C 0.002 174.781 174.900 -0.202 0.000 0.975 129 G CA 0.168 44.953 45.100 -0.525 0.000 0.642 129 G HN 0.721 nan 8.290 nan 0.000 0.536 130 D N 0.629 120.954 120.400 -0.126 0.000 2.443 130 D HA 0.310 4.951 4.640 0.002 0.000 0.239 130 D C 1.140 177.418 176.300 -0.037 0.000 1.136 130 D CA 0.117 54.092 54.000 -0.043 0.000 0.879 130 D CB 0.384 41.181 40.800 -0.004 0.000 1.195 130 D HN 0.386 nan 8.370 nan 0.000 0.443 131 R N 2.020 122.521 120.500 0.001 0.000 2.316 131 R HA 0.205 4.546 4.340 0.002 0.000 0.314 131 R C 1.066 177.389 176.300 0.038 0.000 1.069 131 R CA -0.036 56.073 56.100 0.014 0.000 0.959 131 R CB 0.418 30.734 30.300 0.027 0.000 0.987 131 R HN 0.522 nan 8.270 nan 0.000 0.446 132 I N -1.239 119.349 120.570 0.029 0.000 4.139 132 I HA 0.463 4.634 4.170 0.002 0.000 0.335 132 I C 0.389 176.526 176.117 0.034 0.000 1.327 132 I CA -0.213 61.112 61.300 0.041 0.000 1.112 132 I CB 0.765 38.782 38.000 0.030 0.000 1.058 132 I HN 0.456 nan 8.210 nan 0.000 0.396 133 A N 1.511 124.351 122.820 0.034 0.000 2.511 133 A HA 0.730 5.051 4.320 0.002 0.000 0.293 133 A C -1.756 175.853 177.584 0.041 0.000 1.098 133 A CA -0.672 51.385 52.037 0.033 0.000 0.643 133 A CB 1.008 20.023 19.000 0.026 0.000 1.302 133 A HN 0.332 nan 8.150 nan 0.000 0.446 134 Q N -0.016 119.807 119.800 0.037 0.000 2.331 134 Q HA 0.743 5.085 4.340 0.002 0.000 0.272 134 Q C -1.809 174.215 176.000 0.039 0.000 1.062 134 Q CA -0.807 55.024 55.803 0.046 0.000 0.806 134 Q CB 2.138 30.890 28.738 0.022 0.000 1.312 134 Q HN 0.662 nan 8.270 nan 0.000 0.431 135 L N 3.229 124.497 121.223 0.075 0.000 2.275 135 L HA 0.561 4.902 4.340 0.002 0.000 0.288 135 L C -1.360 175.516 176.870 0.010 0.000 1.046 135 L CA -0.444 54.409 54.840 0.022 0.000 0.805 135 L CB 1.186 43.253 42.059 0.014 0.000 1.193 135 L HN 0.715 nan 8.230 nan 0.000 0.426 136 I N 6.062 126.573 120.570 -0.097 0.000 2.436 136 I HA 0.356 4.527 4.170 0.002 0.000 0.289 136 I C -0.501 175.462 176.117 -0.256 0.000 1.010 136 I CA -0.499 60.724 61.300 -0.129 0.000 1.098 136 I CB 1.788 39.710 38.000 -0.131 0.000 1.266 136 I HN 0.440 nan 8.210 nan 0.000 0.434 137 I N 6.160 126.596 120.570 -0.223 0.000 2.278 137 I HA 0.185 4.356 4.170 0.002 0.000 0.296 137 I C 0.174 176.139 176.117 -0.254 0.000 1.121 137 I CA -0.104 61.023 61.300 -0.290 0.000 1.267 137 I CB -0.007 37.831 38.000 -0.269 0.000 1.447 137 I HN 0.536 nan 8.210 nan 0.000 0.509 138 E N 6.709 126.684 120.200 -0.375 0.000 2.197 138 E HA 0.300 4.651 4.350 0.002 0.000 0.281 138 E C -0.581 175.953 176.600 -0.110 0.000 0.995 138 E CA -0.805 55.437 56.400 -0.263 0.000 0.808 138 E CB 1.591 31.058 29.700 -0.389 0.000 1.093 138 E HN 0.422 nan 8.360 nan 0.000 0.394 139 K N 3.411 123.785 120.400 -0.042 0.000 2.298 139 K HA 0.377 4.698 4.320 0.002 0.000 0.280 139 K C 0.250 176.884 176.600 0.058 0.000 1.032 139 K CA -0.027 56.260 56.287 0.001 0.000 0.958 139 K CB 0.559 33.052 32.500 -0.012 0.000 0.978 139 K HN 0.457 nan 8.250 nan 0.000 0.472 140 I N -1.695 118.917 120.570 0.070 0.000 3.264 140 I HA 0.614 4.785 4.170 0.002 0.000 0.315 140 I C -0.655 175.484 176.117 0.036 0.000 1.154 140 I CA -1.418 59.926 61.300 0.073 0.000 0.962 140 I CB 1.921 39.987 38.000 0.109 0.000 1.265 140 I HN 0.337 nan 8.210 nan 0.000 0.463 141 V N -0.422 119.506 119.914 0.023 0.000 2.864 141 V HA 0.819 4.940 4.120 0.002 0.000 0.314 141 V C -0.013 176.084 176.094 0.005 0.000 1.073 141 V CA 0.052 62.359 62.300 0.013 0.000 0.956 141 V CB 1.417 33.245 31.823 0.009 0.000 1.023 141 V HN 0.982 nan 8.190 nan 0.000 0.435 142 T N 0.610 115.166 114.554 0.004 0.000 3.658 142 T HA 0.486 4.838 4.350 0.002 0.000 0.245 142 T C -1.785 172.915 174.700 0.000 0.000 1.292 142 T CA -0.687 61.412 62.100 -0.002 0.000 1.598 142 T CB -0.141 68.727 68.868 0.000 0.000 0.861 142 T HN 0.891 nan 8.240 nan 0.000 0.663 143 P HA 0.363 nan 4.420 nan 0.000 0.272 143 P C -0.672 176.627 177.300 -0.001 0.000 1.223 143 P CA -0.258 62.843 63.100 0.000 0.000 0.784 143 P CB 0.692 32.392 31.700 -0.000 0.000 0.923 144 D N 0.552 120.952 120.400 0.000 0.000 2.455 144 D HA 0.066 4.708 4.640 0.002 0.000 0.241 144 D C 0.183 176.482 176.300 -0.002 0.000 1.138 144 D CA -0.010 53.990 54.000 -0.000 0.000 0.877 144 D CB 0.496 41.297 40.800 0.001 0.000 1.187 144 D HN 0.019 nan 8.370 nan 0.000 0.451 145 V N 2.711 122.623 119.914 -0.003 0.000 2.655 145 V HA 0.024 4.145 4.120 0.002 0.000 0.300 145 V C 0.503 176.596 176.094 -0.002 0.000 1.044 145 V CA -0.264 62.034 62.300 -0.004 0.000 1.095 145 V CB 1.268 33.087 31.823 -0.005 0.000 0.952 145 V HN 0.224 nan 8.190 nan 0.000 0.485 146 V N 5.099 125.011 119.914 -0.002 0.000 2.328 146 V HA 0.281 4.402 4.120 0.002 0.000 0.278 146 V C 0.281 176.374 176.094 -0.002 0.000 1.021 146 V CA -0.563 61.736 62.300 -0.002 0.000 0.838 146 V CB 1.253 33.075 31.823 -0.001 0.000 0.999 146 V HN 0.953 nan 8.190 nan 0.000 0.447 147 E N 4.176 124.374 120.200 -0.002 0.000 2.338 147 E HA 0.475 4.827 4.350 0.002 0.000 0.272 147 E C -0.632 175.967 176.600 -0.002 0.000 1.029 147 E CA -0.321 56.077 56.400 -0.002 0.000 0.872 147 E CB 1.427 31.125 29.700 -0.002 0.000 1.015 147 E HN 0.654 nan 8.360 nan 0.000 0.417 148 V N 1.214 121.127 119.914 -0.002 0.000 3.040 148 V HA 0.372 4.493 4.120 0.002 0.000 0.312 148 V C -0.160 175.933 176.094 -0.002 0.000 1.115 148 V CA -0.740 61.559 62.300 -0.002 0.000 0.998 148 V CB 2.059 33.881 31.823 -0.002 0.000 1.042 148 V HN 0.701 nan 8.190 nan 0.000 0.433 149 D N 0.191 120.590 120.400 -0.002 0.000 2.366 149 D HA 0.165 4.807 4.640 0.002 0.000 0.205 149 D C -0.083 176.216 176.300 -0.002 0.000 1.022 149 D CA 0.939 54.938 54.000 -0.002 0.000 0.868 149 D CB 0.681 41.480 40.800 -0.002 0.000 0.953 149 D HN 0.785 nan 8.370 nan 0.000 0.514 150 D N 0.416 120.815 120.400 -0.002 0.000 2.686 150 D HA 0.157 4.798 4.640 0.002 0.000 0.249 150 D C 0.923 177.221 176.300 -0.002 0.000 1.260 150 D CA -0.371 53.627 54.000 -0.002 0.000 0.910 150 D CB 2.044 42.843 40.800 -0.002 0.000 1.323 150 D HN -0.139 nan 8.370 nan 0.000 0.561 151 L N 2.228 123.450 121.223 -0.002 0.000 2.291 151 L HA -0.007 4.334 4.340 0.002 0.000 0.214 151 L C 0.529 177.397 176.870 -0.002 0.000 1.120 151 L CA 0.411 55.250 54.840 -0.003 0.000 0.799 151 L CB -0.323 41.734 42.059 -0.003 0.000 0.925 151 L HN 0.500 nan 8.230 nan 0.000 0.446 152 D N 0.000 120.399 120.400 -0.002 0.000 6.856 152 D HA 0.000 4.641 4.640 0.002 0.000 0.175 152 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 152 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 152 D HN 0.000 nan 8.370 nan 0.000 0.683