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 2aik_1_X DATA FIRST_RESID 86 DATA SEQUENCE LAHSKMVPIP AGVFTMGTDD PQIKQDGEAP ARRVTIDAFY MDAYEVSNTE DATA SEQUENCE FEKFVNSTGY LTEAEKFGDS FVFEGMLXXX XXXXXXXXXA AAPWWLPVKG DATA SEQUENCE ANWRHPEGPD STILHRPDHP VLHVSWNDAV AYcTWAGKRL PTEAEWEYSc DATA SEQUENCE RGGLHNRLFP WGNKLQPKGQ HYANIWQGEF PVTNTGEDGF QGTAPVDAFP DATA SEQUENCE PNGYGLYNIV GNAWEWTSDW WTVHHSVEET LNPKGPPSGK DRVKKGGSYM DATA SEQUENCE SHRSYCYRYR cAARSQNTPD SSASNLGFRc AADRLP 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 86 L HA 0.000 nan 4.340 nan 0.000 0.249 86 L C 0.000 176.704 176.870 -0.277 0.000 1.165 86 L CA 0.000 54.614 54.840 -0.377 0.000 0.813 86 L CB 0.000 41.715 42.059 -0.573 0.000 0.961 87 A N 1.394 124.073 122.820 -0.235 0.000 3.297 87 A HA 0.438 4.756 4.320 -0.003 0.000 0.304 87 A C 0.275 177.939 177.584 0.133 0.000 0.963 87 A CA -0.273 51.750 52.037 -0.023 0.000 0.935 87 A CB -0.578 18.457 19.000 0.058 0.000 1.093 87 A HN 0.884 nan 8.150 nan 0.000 0.480 88 H N 0.491 119.555 119.070 -0.011 0.000 2.543 88 H HA 0.008 4.562 4.556 -0.003 0.000 0.269 88 H C 1.555 176.994 175.328 0.185 0.000 1.005 88 H CA 0.634 56.650 56.048 -0.053 0.000 1.146 88 H CB 0.456 30.066 29.762 -0.254 0.000 1.353 88 H HN 0.655 nan 8.280 nan 0.000 0.595 89 S N 0.231 116.100 115.700 0.282 0.000 2.593 89 S HA 0.026 4.494 4.470 -0.003 0.000 0.236 89 S C 0.569 175.288 174.600 0.198 0.000 0.991 89 S CA -0.861 57.487 58.200 0.246 0.000 0.963 89 S CB -0.007 63.315 63.200 0.203 0.000 0.865 89 S HN 0.347 nan 8.310 nan 0.000 0.488 90 K N 1.476 122.013 120.400 0.228 0.000 2.355 90 K HA 0.359 4.677 4.320 -0.003 0.000 0.270 90 K C -0.275 176.373 176.600 0.081 0.000 1.003 90 K CA -0.182 56.187 56.287 0.136 0.000 0.957 90 K CB 0.371 32.960 32.500 0.147 0.000 0.939 90 K HN 0.224 nan 8.250 nan 0.000 0.482 91 M N 2.463 122.095 119.600 0.053 0.000 2.644 91 M HA 0.351 4.829 4.480 -0.003 0.000 0.316 91 M C -0.579 175.765 176.300 0.074 0.000 1.200 91 M CA -1.393 53.943 55.300 0.061 0.000 0.944 91 M CB 2.143 34.797 32.600 0.092 0.000 1.691 91 M HN 0.635 nan 8.290 nan 0.000 0.471 92 V N -0.684 119.254 119.914 0.039 0.000 2.769 92 V HA 0.737 4.855 4.120 -0.003 0.000 0.312 92 V C -2.838 173.169 176.094 -0.146 0.000 1.061 92 V CA -2.276 60.011 62.300 -0.022 0.000 0.931 92 V CB 1.520 33.282 31.823 -0.102 0.000 1.010 92 V HN 0.651 nan 8.190 nan 0.000 0.433 93 P HA 0.385 nan 4.420 nan 0.000 0.282 93 P C -0.808 176.083 177.300 -0.681 0.000 1.274 93 P CA -0.034 62.647 63.100 -0.698 0.000 0.770 93 P CB 0.807 32.206 31.700 -0.501 0.000 0.867 94 I N 6.283 126.311 120.570 -0.903 0.000 2.315 94 I HA 0.266 4.434 4.170 -0.003 0.000 0.291 94 I C -1.840 173.892 176.117 -0.642 0.000 1.006 94 I CA -2.989 57.719 61.300 -0.986 0.000 1.265 94 I CB 0.935 38.189 38.000 -1.243 0.000 1.387 94 I HN 0.157 nan 8.210 nan 0.000 0.475 95 P HA 0.167 nan 4.420 nan 0.000 0.274 95 P C -0.362 176.954 177.300 0.028 0.000 1.231 95 P CA -0.408 62.560 63.100 -0.220 0.000 0.790 95 P CB 0.924 32.523 31.700 -0.170 0.000 0.951 96 A N 1.908 124.753 122.820 0.041 0.000 2.520 96 A HA 0.504 4.822 4.320 -0.003 0.000 0.235 96 A C 0.810 178.467 177.584 0.122 0.000 1.065 96 A CA 1.062 53.151 52.037 0.087 0.000 0.764 96 A CB -0.913 18.111 19.000 0.041 0.000 1.002 96 A HN 0.830 nan 8.150 nan 0.000 0.502 97 G N -0.865 107.971 108.800 0.061 0.000 2.349 97 G HA2 0.524 4.482 3.960 -0.003 0.000 0.294 97 G HA3 0.524 4.482 3.960 -0.003 0.000 0.294 97 G C -1.558 173.314 174.900 -0.048 0.000 1.380 97 G CA -0.135 45.006 45.100 0.069 0.000 0.811 97 G HN 1.201 nan 8.290 nan 0.000 0.519 98 V N 0.532 120.473 119.914 0.044 0.000 2.555 98 V HA 0.859 4.977 4.120 -0.003 0.000 0.302 98 V C -0.451 175.763 176.094 0.201 0.000 1.038 98 V CA -0.520 61.812 62.300 0.052 0.000 0.887 98 V CB 0.988 32.823 31.823 0.020 0.000 0.991 98 V HN 1.144 nan 8.190 nan 0.000 0.434 99 F N 0.894 120.818 119.950 -0.044 0.000 2.662 99 F HA 0.742 5.267 4.527 -0.003 0.000 0.312 99 F C -0.368 175.473 175.800 0.068 0.000 1.113 99 F CA -0.894 57.155 58.000 0.082 0.000 0.951 99 F CB 1.521 40.643 39.000 0.203 0.000 1.344 99 F HN 0.285 nan 8.300 nan 0.000 0.462 100 T N 4.139 118.677 114.554 -0.027 0.000 2.747 100 T HA 0.349 4.697 4.350 -0.003 0.000 0.301 100 T C -0.206 174.308 174.700 -0.310 0.000 0.952 100 T CA -0.229 61.750 62.100 -0.201 0.000 0.983 100 T CB 0.200 69.084 68.868 0.026 0.000 0.930 100 T HN 0.739 nan 8.240 nan 0.000 0.494 101 M N 3.460 122.677 119.600 -0.637 0.000 2.249 101 M HA 0.514 4.992 4.480 -0.003 0.000 0.351 101 M C 0.824 177.024 176.300 -0.166 0.000 1.180 101 M CA 0.758 55.866 55.300 -0.320 0.000 1.127 101 M CB 0.249 32.596 32.600 -0.421 0.000 1.546 101 M HN 0.888 nan 8.290 nan 0.000 0.461 102 G N 1.959 110.716 108.800 -0.072 0.000 2.645 102 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.239 102 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.239 102 G C -0.522 174.325 174.900 -0.088 0.000 1.331 102 G CA -0.134 44.911 45.100 -0.091 0.000 0.890 102 G HN 1.027 nan 8.290 nan 0.000 0.572 103 T N -1.694 112.808 114.554 -0.087 0.000 3.047 103 T HA 0.527 4.875 4.350 -0.003 0.000 0.340 103 T C -0.387 174.270 174.700 -0.071 0.000 1.421 103 T CA 0.497 62.542 62.100 -0.092 0.000 1.090 103 T CB 1.553 70.354 68.868 -0.112 0.000 1.292 103 T HN 0.462 nan 8.240 nan 0.000 0.480 104 D N 2.060 122.421 120.400 -0.065 0.000 2.340 104 D HA 0.134 4.772 4.640 -0.003 0.000 0.220 104 D C 0.080 176.352 176.300 -0.046 0.000 1.039 104 D CA 0.325 54.297 54.000 -0.047 0.000 0.866 104 D CB 0.421 41.199 40.800 -0.038 0.000 0.913 104 D HN 0.542 nan 8.370 nan 0.000 0.523 105 D N 1.162 121.527 120.400 -0.060 0.000 2.863 105 D HA 0.130 4.768 4.640 -0.003 0.000 0.323 105 D C -2.460 173.802 176.300 -0.063 0.000 1.286 105 D CA -2.157 51.810 54.000 -0.055 0.000 0.921 105 D CB 0.718 41.483 40.800 -0.060 0.000 1.024 105 D HN -0.049 nan 8.370 nan 0.000 0.505 106 P HA 0.028 nan 4.420 nan 0.000 0.268 106 P C 0.392 177.665 177.300 -0.045 0.000 1.204 106 P CA -0.070 62.996 63.100 -0.057 0.000 0.768 106 P CB 1.344 33.020 31.700 -0.039 0.000 0.842 107 Q N 1.840 121.600 119.800 -0.066 0.000 2.297 107 Q HA 0.199 4.537 4.340 -0.003 0.000 0.203 107 Q C 0.709 176.708 176.000 -0.001 0.000 0.931 107 Q CA 0.948 56.738 55.803 -0.021 0.000 0.885 107 Q CB 0.352 29.056 28.738 -0.056 0.000 0.991 107 Q HN 0.565 nan 8.270 nan 0.000 0.498 108 I N 1.351 121.902 120.570 -0.032 0.000 2.595 108 I HA 0.176 4.344 4.170 -0.003 0.000 0.275 108 I C 0.783 176.898 176.117 -0.003 0.000 1.092 108 I CA -0.233 61.062 61.300 -0.009 0.000 1.145 108 I CB 1.191 39.182 38.000 -0.014 0.000 1.276 108 I HN -0.144 nan 8.210 nan 0.000 0.497 109 K N 3.199 123.597 120.400 -0.003 0.000 2.097 109 K HA -0.206 4.112 4.320 -0.003 0.000 0.206 109 K C 1.975 178.570 176.600 -0.008 0.000 1.049 109 K CA 1.430 57.711 56.287 -0.009 0.000 0.933 109 K CB 0.017 32.512 32.500 -0.009 0.000 0.717 109 K HN 0.668 nan 8.250 nan 0.000 0.442 110 Q N 0.673 120.478 119.800 0.008 0.000 2.291 110 Q HA -0.166 4.172 4.340 -0.003 0.000 0.206 110 Q C 0.426 176.463 176.000 0.062 0.000 0.976 110 Q CA 1.429 57.243 55.803 0.019 0.000 0.875 110 Q CB -0.010 28.744 28.738 0.027 0.000 0.927 110 Q HN 0.169 nan 8.270 nan 0.000 0.450 111 D N 0.785 121.240 120.400 0.091 0.000 2.340 111 D HA 0.111 4.749 4.640 -0.003 0.000 0.220 111 D C 0.564 176.887 176.300 0.039 0.000 1.039 111 D CA 0.887 55.014 54.000 0.213 0.000 0.866 111 D CB 0.213 41.155 40.800 0.238 0.000 0.913 111 D HN 0.517 nan 8.370 nan 0.000 0.523 112 G N 1.762 110.530 108.800 -0.053 0.000 2.295 112 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.287 112 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.287 112 G C 0.826 175.758 174.900 0.054 0.000 1.055 112 G CA 0.332 45.384 45.100 -0.080 0.000 0.922 112 G HN 0.360 nan 8.290 nan 0.000 0.503 113 E N -0.378 119.829 120.200 0.012 0.000 2.268 113 E HA 0.201 4.549 4.350 -0.003 0.000 0.195 113 E C 1.792 178.380 176.600 -0.021 0.000 0.995 113 E CA 0.879 57.271 56.400 -0.014 0.000 0.836 113 E CB 0.111 29.786 29.700 -0.041 0.000 0.763 113 E HN 0.844 nan 8.360 nan 0.000 0.491 114 A N 1.920 124.741 122.820 0.002 0.000 2.281 114 A HA 0.470 4.788 4.320 -0.003 0.000 0.329 114 A C -2.399 175.220 177.584 0.058 0.000 1.122 114 A CA -1.544 50.493 52.037 -0.000 0.000 0.850 114 A CB 0.567 19.558 19.000 -0.016 0.000 1.207 114 A HN -0.124 nan 8.150 nan 0.000 0.495 115 P HA 0.425 nan 4.420 nan 0.000 0.279 115 P C -0.308 176.966 177.300 -0.044 0.000 1.252 115 P CA -0.136 62.958 63.100 -0.010 0.000 0.811 115 P CB 1.124 32.820 31.700 -0.006 0.000 1.035 116 A N 3.331 126.116 122.820 -0.059 0.000 2.540 116 A HA 0.299 4.617 4.320 -0.003 0.000 0.239 116 A C 0.702 178.231 177.584 -0.092 0.000 1.061 116 A CA 0.156 52.142 52.037 -0.085 0.000 0.758 116 A CB -0.335 18.623 19.000 -0.070 0.000 0.991 116 A HN 0.673 nan 8.150 nan 0.000 0.502 117 R N 2.279 122.693 120.500 -0.143 0.000 2.668 117 R HA 0.535 4.873 4.340 -0.003 0.000 0.272 117 R C -1.339 174.825 176.300 -0.227 0.000 1.019 117 R CA -1.045 54.966 56.100 -0.149 0.000 0.894 117 R CB 1.113 31.331 30.300 -0.137 0.000 1.228 117 R HN 0.565 nan 8.270 nan 0.000 0.460 118 R N 1.605 121.996 120.500 -0.181 0.000 2.234 118 R HA 0.424 4.762 4.340 -0.003 0.000 0.324 118 R C -0.623 175.536 176.300 -0.235 0.000 1.054 118 R CA -0.721 55.255 56.100 -0.207 0.000 0.912 118 R CB 1.479 31.712 30.300 -0.111 0.000 1.030 118 R HN 0.435 nan 8.270 nan 0.000 0.455 119 V N 2.645 122.346 119.914 -0.354 0.000 2.588 119 V HA 0.329 4.447 4.120 -0.003 0.000 0.304 119 V C 0.086 176.112 176.094 -0.113 0.000 1.042 119 V CA -0.730 61.416 62.300 -0.258 0.000 0.877 119 V CB 2.366 33.971 31.823 -0.365 0.000 0.996 119 V HN 0.687 nan 8.190 nan 0.000 0.425 120 T N 6.136 120.653 114.554 -0.061 0.000 2.795 120 T HA 0.624 4.972 4.350 -0.003 0.000 0.282 120 T C -0.473 174.196 174.700 -0.051 0.000 0.980 120 T CA -0.241 61.831 62.100 -0.047 0.000 1.012 120 T CB 0.725 69.571 68.868 -0.036 0.000 0.936 120 T HN 0.293 nan 8.240 nan 0.000 0.457 121 I N 3.124 123.629 120.570 -0.108 0.000 2.466 121 I HA 0.329 4.497 4.170 -0.003 0.000 0.289 121 I C -0.068 176.035 176.117 -0.024 0.000 1.026 121 I CA -0.944 60.292 61.300 -0.106 0.000 1.078 121 I CB 1.931 39.777 38.000 -0.257 0.000 1.249 121 I HN 0.528 nan 8.210 nan 0.000 0.429 122 D N 3.923 124.334 120.400 0.018 0.000 2.339 122 D HA 0.322 4.960 4.640 -0.003 0.000 0.245 122 D C 0.436 176.841 176.300 0.176 0.000 1.115 122 D CA -0.045 53.994 54.000 0.065 0.000 0.917 122 D CB 1.489 42.317 40.800 0.046 0.000 1.192 122 D HN 0.614 nan 8.370 nan 0.000 0.428 123 A N 1.409 124.303 122.820 0.124 0.000 2.565 123 A HA 0.378 4.696 4.320 -0.003 0.000 0.237 123 A C -0.268 177.424 177.584 0.181 0.000 1.053 123 A CA 0.383 52.472 52.037 0.086 0.000 0.755 123 A CB -0.524 18.453 19.000 -0.039 0.000 0.980 123 A HN 0.498 nan 8.150 nan 0.000 0.506 124 F N 0.046 119.886 119.950 -0.183 0.000 2.985 124 F HA 0.749 5.274 4.527 -0.003 0.000 0.322 124 F C -1.644 173.945 175.800 -0.352 0.000 1.187 124 F CA -1.897 56.020 58.000 -0.138 0.000 0.910 124 F CB 0.798 39.798 39.000 -0.001 0.000 1.411 124 F HN 0.395 nan 8.300 nan 0.000 0.492 125 Y N 1.415 121.625 120.300 -0.151 0.000 2.429 125 Y HA 0.699 5.246 4.550 -0.003 0.000 0.342 125 Y C -0.375 175.416 175.900 -0.180 0.000 1.004 125 Y CA -0.885 57.064 58.100 -0.252 0.000 1.075 125 Y CB 2.204 40.621 38.460 -0.071 0.000 1.214 125 Y HN 0.715 nan 8.280 nan 0.000 0.455 126 M N 2.571 122.093 119.600 -0.129 0.000 2.395 126 M HA 0.402 4.880 4.480 -0.003 0.000 0.307 126 M C -1.446 174.867 176.300 0.022 0.000 1.091 126 M CA -0.651 54.645 55.300 -0.006 0.000 0.919 126 M CB 1.172 33.700 32.600 -0.120 0.000 1.662 126 M HN 0.484 nan 8.290 nan 0.000 0.440 127 D N 3.242 123.692 120.400 0.084 0.000 2.493 127 D HA 0.169 4.807 4.640 -0.003 0.000 0.240 127 D C 0.735 177.016 176.300 -0.032 0.000 1.142 127 D CA 0.590 54.628 54.000 0.063 0.000 0.872 127 D CB 1.093 41.964 40.800 0.119 0.000 1.173 127 D HN 0.776 nan 8.370 nan 0.000 0.467 128 A N 3.292 126.023 122.820 -0.148 0.000 1.972 128 A HA -0.141 4.177 4.320 -0.003 0.000 0.219 128 A C 0.138 177.494 177.584 -0.378 0.000 1.169 128 A CA 1.228 53.053 52.037 -0.354 0.000 0.635 128 A CB -0.198 18.409 19.000 -0.655 0.000 0.810 128 A HN 0.554 nan 8.150 nan 0.000 0.446 129 Y N -0.576 119.771 120.300 0.078 0.000 2.524 129 Y HA 0.492 5.040 4.550 -0.003 0.000 0.344 129 Y C 0.151 176.039 175.900 -0.020 0.000 1.012 129 Y CA -1.734 56.369 58.100 0.005 0.000 1.068 129 Y CB 0.818 39.210 38.460 -0.113 0.000 1.249 129 Y HN 0.184 nan 8.280 nan 0.000 0.468 130 E N 0.611 120.886 120.200 0.126 0.000 2.467 130 E HA 0.120 4.468 4.350 -0.003 0.000 0.264 130 E C -0.756 175.780 176.600 -0.106 0.000 1.020 130 E CA -0.132 56.266 56.400 -0.003 0.000 0.945 130 E CB 0.527 30.226 29.700 -0.003 0.000 0.942 130 E HN 0.275 nan 8.360 nan 0.000 0.449 131 V N 3.345 123.052 119.914 -0.344 0.000 2.529 131 V HA -0.022 4.096 4.120 -0.003 0.000 0.292 131 V C 0.585 176.513 176.094 -0.275 0.000 1.028 131 V CA 0.126 62.167 62.300 -0.432 0.000 1.074 131 V CB 0.536 31.745 31.823 -1.024 0.000 0.958 131 V HN 0.747 nan 8.190 nan 0.000 0.481 132 S N 4.457 120.086 115.700 -0.119 0.000 2.693 132 S HA 0.288 4.756 4.470 -0.003 0.000 0.276 132 S C 1.036 175.673 174.600 0.062 0.000 1.192 132 S CA -0.693 57.491 58.200 -0.027 0.000 0.994 132 S CB 0.900 64.104 63.200 0.006 0.000 1.012 132 S HN 0.629 nan 8.310 nan 0.000 0.550 133 N N 1.191 119.974 118.700 0.138 0.000 2.104 133 N HA -0.104 4.634 4.740 -0.003 0.000 0.190 133 N C 1.691 177.385 175.510 0.307 0.000 1.024 133 N CA 1.927 55.144 53.050 0.277 0.000 0.853 133 N CB -1.231 37.411 38.487 0.259 0.000 1.008 133 N HN 0.751 nan 8.380 nan 0.000 0.424 134 T N 1.903 116.587 114.554 0.216 0.000 2.708 134 T HA -0.081 4.267 4.350 -0.003 0.000 0.266 134 T C 1.592 176.419 174.700 0.211 0.000 1.037 134 T CA 0.989 63.210 62.100 0.202 0.000 1.146 134 T CB -0.060 68.899 68.868 0.151 0.000 0.865 134 T HN 0.238 nan 8.240 nan 0.000 0.435 135 E N 0.564 120.885 120.200 0.203 0.000 2.077 135 E HA -0.049 4.299 4.350 -0.003 0.000 0.193 135 E C 1.884 178.667 176.600 0.305 0.000 0.989 135 E CA 0.791 57.346 56.400 0.257 0.000 0.800 135 E CB -0.498 29.347 29.700 0.242 0.000 0.746 135 E HN 0.497 nan 8.360 nan 0.000 0.452 136 F N 1.936 121.892 119.950 0.009 0.000 2.186 136 F HA -0.139 4.386 4.527 -0.003 0.000 0.299 136 F C 2.423 178.171 175.800 -0.087 0.000 1.090 136 F CA 1.577 59.526 58.000 -0.086 0.000 1.307 136 F CB 0.084 38.854 39.000 -0.384 0.000 1.019 136 F HN 0.017 nan 8.300 nan 0.000 0.489 137 E N 0.189 120.473 120.200 0.141 0.000 2.110 137 E HA -0.242 4.106 4.350 -0.003 0.000 0.193 137 E C 2.114 178.752 176.600 0.063 0.000 0.988 137 E CA 1.343 57.875 56.400 0.220 0.000 0.804 137 E CB -0.028 29.908 29.700 0.394 0.000 0.745 137 E HN 0.401 nan 8.360 nan 0.000 0.458 138 K N -0.100 120.353 120.400 0.089 0.000 2.032 138 K HA -0.187 4.131 4.320 -0.003 0.000 0.209 138 K C 2.044 178.531 176.600 -0.188 0.000 1.048 138 K CA 1.546 57.876 56.287 0.073 0.000 0.927 138 K CB -0.402 32.239 32.500 0.235 0.000 0.712 138 K HN 0.166 nan 8.250 nan 0.000 0.441 139 F N 1.793 121.330 119.950 -0.688 0.000 2.069 139 F HA -0.241 4.284 4.527 -0.003 0.000 0.298 139 F C 1.874 177.113 175.800 -0.935 0.000 1.113 139 F CA 1.332 58.429 58.000 -1.504 0.000 1.214 139 F CB -0.584 37.672 39.000 -1.239 0.000 0.978 139 F HN -0.272 nan 8.300 nan 0.000 0.474 140 V N 1.033 120.411 119.914 -0.892 0.000 2.407 140 V HA -0.305 3.813 4.120 -0.003 0.000 0.248 140 V C 2.254 178.135 176.094 -0.354 0.000 1.055 140 V CA 2.091 63.989 62.300 -0.672 0.000 1.049 140 V CB -0.986 30.695 31.823 -0.237 0.000 0.662 140 V HN 0.349 nan 8.190 nan 0.000 0.455 141 N N -0.005 118.570 118.700 -0.208 0.000 2.120 141 N HA -0.150 4.588 4.740 -0.003 0.000 0.188 141 N C 2.157 177.603 175.510 -0.107 0.000 1.024 141 N CA 1.808 54.805 53.050 -0.088 0.000 0.852 141 N CB -0.457 38.025 38.487 -0.008 0.000 1.003 141 N HN 0.446 nan 8.380 nan 0.000 0.424 142 S N -0.652 114.950 115.700 -0.163 0.000 2.371 142 S HA -0.070 4.398 4.470 -0.003 0.000 0.224 142 S C 1.825 176.363 174.600 -0.103 0.000 1.029 142 S CA 1.919 60.091 58.200 -0.047 0.000 0.978 142 S CB -0.294 63.001 63.200 0.158 0.000 0.833 142 S HN 0.615 nan 8.310 nan 0.000 0.466 143 T N -3.595 110.766 114.554 -0.322 0.000 2.990 143 T HA 0.429 4.777 4.350 -0.003 0.000 0.249 143 T C 1.580 176.162 174.700 -0.196 0.000 1.039 143 T CA 0.930 62.873 62.100 -0.262 0.000 1.036 143 T CB -0.015 68.571 68.868 -0.470 0.000 0.994 143 T HN 0.903 nan 8.240 nan 0.000 0.489 144 G N 0.998 109.663 108.800 -0.225 0.000 2.155 144 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.257 144 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.257 144 G C -0.074 174.741 174.900 -0.141 0.000 0.983 144 G CA 0.164 45.180 45.100 -0.140 0.000 0.676 144 G HN 0.793 nan 8.290 nan 0.000 0.528 145 Y N 0.905 120.955 120.300 -0.417 0.000 2.805 145 Y HA 0.364 4.912 4.550 -0.003 0.000 0.331 145 Y C 0.825 176.650 175.900 -0.125 0.000 1.241 145 Y CA 0.056 57.954 58.100 -0.338 0.000 1.546 145 Y CB 0.216 38.281 38.460 -0.658 0.000 1.248 145 Y HN 0.229 nan 8.280 nan 0.000 0.559 146 L N 7.461 128.332 121.223 -0.586 0.000 2.264 146 L HA 0.284 4.622 4.340 -0.003 0.000 0.289 146 L C 0.592 177.048 176.870 -0.690 0.000 1.044 146 L CA -0.815 53.783 54.840 -0.403 0.000 0.807 146 L CB 1.046 42.969 42.059 -0.226 0.000 1.192 146 L HN 0.718 nan 8.230 nan 0.000 0.425 147 T N -1.520 112.923 114.554 -0.185 0.000 2.860 147 T HA 0.098 4.446 4.350 -0.003 0.000 0.299 147 T C 0.975 175.693 174.700 0.031 0.000 1.045 147 T CA -0.607 61.528 62.100 0.057 0.000 1.071 147 T CB 1.243 70.361 68.868 0.417 0.000 0.985 147 T HN 0.622 nan 8.240 nan 0.000 0.537 148 E N 1.030 121.304 120.200 0.123 0.000 2.110 148 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 148 E C 2.472 179.179 176.600 0.180 0.000 0.988 148 E CA 1.159 57.590 56.400 0.052 0.000 0.804 148 E CB -0.419 29.409 29.700 0.214 0.000 0.745 148 E HN 0.836 nan 8.360 nan 0.000 0.458 149 A N 1.477 124.491 122.820 0.324 0.000 1.972 149 A HA -0.243 4.075 4.320 -0.003 0.000 0.219 149 A C 1.896 179.607 177.584 0.211 0.000 1.169 149 A CA 1.477 53.713 52.037 0.331 0.000 0.635 149 A CB -0.361 18.818 19.000 0.298 0.000 0.810 149 A HN 0.184 nan 8.150 nan 0.000 0.446 150 E N -0.257 120.038 120.200 0.159 0.000 2.106 150 E HA -0.147 4.202 4.350 -0.003 0.000 0.192 150 E C 2.029 178.648 176.600 0.031 0.000 0.984 150 E CA 1.206 57.664 56.400 0.097 0.000 0.806 150 E CB -0.093 29.669 29.700 0.103 0.000 0.750 150 E HN 0.588 nan 8.360 nan 0.000 0.458 151 K N 0.091 120.463 120.400 -0.045 0.000 2.062 151 K HA -0.077 4.241 4.320 -0.003 0.000 0.205 151 K C 1.897 178.430 176.600 -0.111 0.000 1.051 151 K CA 0.988 57.190 56.287 -0.142 0.000 0.941 151 K CB -0.137 32.191 32.500 -0.287 0.000 0.719 151 K HN 0.046 nan 8.250 nan 0.000 0.440 152 F N 0.329 120.297 119.950 0.030 0.000 2.216 152 F HA -0.056 4.469 4.527 -0.003 0.000 0.300 152 F C 1.852 177.655 175.800 0.006 0.000 1.085 152 F CA 1.483 59.496 58.000 0.021 0.000 1.326 152 F CB -0.518 38.500 39.000 0.030 0.000 1.027 152 F HN 0.333 nan 8.300 nan 0.000 0.497 153 G N 0.012 108.921 108.800 0.181 0.000 2.175 153 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.244 153 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.244 153 G C -0.418 174.518 174.900 0.061 0.000 0.982 153 G CA 0.260 45.415 45.100 0.091 0.000 0.641 153 G HN 0.574 nan 8.290 nan 0.000 0.527 154 D N -1.536 118.910 120.400 0.077 0.000 2.643 154 D HA 0.773 5.411 4.640 -0.003 0.000 0.283 154 D C -0.479 175.821 176.300 0.001 0.000 1.242 154 D CA 0.018 54.016 54.000 -0.002 0.000 0.863 154 D CB 1.194 41.954 40.800 -0.067 0.000 1.382 154 D HN 0.635 nan 8.370 nan 0.000 0.444 155 S N -1.137 114.534 115.700 -0.049 0.000 2.565 155 S HA 0.546 5.014 4.470 -0.003 0.000 0.269 155 S C -1.869 172.772 174.600 0.068 0.000 1.153 155 S CA -0.905 57.318 58.200 0.038 0.000 0.835 155 S CB 0.427 63.705 63.200 0.129 0.000 1.122 155 S HN 0.355 nan 8.310 nan 0.000 0.462 156 F N 2.149 122.272 119.950 0.288 0.000 2.456 156 F HA 0.484 5.009 4.527 -0.003 0.000 0.358 156 F C 0.340 176.540 175.800 0.667 0.000 1.095 156 F CA 0.082 58.305 58.000 0.372 0.000 1.216 156 F CB 1.042 40.126 39.000 0.138 0.000 1.125 156 F HN 0.232 nan 8.300 nan 0.000 0.549 157 V N 5.284 125.727 119.914 0.881 0.000 2.680 157 V HA 0.264 4.382 4.120 -0.003 0.000 0.309 157 V C -0.501 175.957 176.094 0.608 0.000 1.052 157 V CA -1.360 61.394 62.300 0.756 0.000 0.908 157 V CB 1.921 34.021 31.823 0.462 0.000 1.001 157 V HN 0.561 nan 8.190 nan 0.000 0.431 158 F N 3.663 123.684 119.950 0.118 0.000 2.504 158 F HA 0.186 4.711 4.527 -0.003 0.000 0.369 158 F C 1.689 177.486 175.800 -0.005 0.000 1.082 158 F CA 0.067 57.893 58.000 -0.291 0.000 1.216 158 F CB 0.937 39.710 39.000 -0.379 0.000 1.108 158 F HN 0.877 nan 8.300 nan 0.000 0.554 159 E N 3.297 123.211 120.200 -0.475 0.000 2.118 159 E HA -0.160 4.188 4.350 -0.003 0.000 0.195 159 E C 1.827 178.060 176.600 -0.612 0.000 0.992 159 E CA 1.160 57.324 56.400 -0.395 0.000 0.804 159 E CB -0.605 28.965 29.700 -0.217 0.000 0.741 159 E HN 0.840 nan 8.360 nan 0.000 0.458 160 G N 1.326 109.309 108.800 -1.361 0.000 2.708 160 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.210 160 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.210 160 G C 1.325 176.021 174.900 -0.341 0.000 1.141 160 G CA 0.767 45.384 45.100 -0.804 0.000 0.788 160 G HN 0.492 nan 8.290 nan 0.000 0.531 161 M N -1.395 118.049 119.600 -0.261 0.000 2.410 161 M HA 0.490 4.969 4.480 -0.003 0.000 0.376 161 M C 0.053 176.362 176.300 0.014 0.000 1.051 161 M CA -0.235 55.058 55.300 -0.012 0.000 0.949 161 M CB 0.257 32.953 32.600 0.160 0.000 1.577 161 M HN -0.203 nan 8.290 nan 0.000 0.560 176 A N -0.181 122.437 122.820 -0.337 0.000 2.072 176 A HA 0.641 4.959 4.320 -0.003 0.000 0.216 176 A C 1.098 178.548 177.584 -0.223 0.000 1.156 176 A CA 1.970 53.847 52.037 -0.267 0.000 0.701 176 A CB -0.251 18.538 19.000 -0.352 0.000 0.816 176 A HN 2.581 nan 8.150 nan 0.000 0.458 177 A N -1.722 120.930 122.820 -0.280 0.000 2.587 177 A HA 0.650 4.968 4.320 -0.003 0.000 0.293 177 A C -2.463 174.789 177.584 -0.553 0.000 1.087 177 A CA -1.155 50.489 52.037 -0.655 0.000 0.692 177 A CB 0.284 18.363 19.000 -1.535 0.000 1.291 177 A HN -0.076 nan 8.150 nan 0.000 0.407 178 P HA -0.106 nan 4.420 nan 0.000 0.221 178 P C 0.809 178.081 177.300 -0.047 0.000 1.145 178 P CA 1.639 64.632 63.100 -0.179 0.000 0.795 178 P CB -0.072 31.581 31.700 -0.078 0.000 0.775 179 W N -3.437 117.882 121.300 0.031 0.000 3.180 179 W HA 0.283 4.942 4.660 -0.003 0.000 0.254 179 W C -0.307 176.191 176.519 -0.035 0.000 1.318 179 W CA -0.867 56.452 57.345 -0.044 0.000 1.608 179 W CB -1.349 28.072 29.460 -0.064 0.000 1.124 179 W HN -0.164 nan 8.180 nan 0.000 0.694 180 W N 2.000 123.370 121.300 0.116 0.000 2.361 180 W HA 0.571 5.229 4.660 -0.003 0.000 0.314 180 W C -0.668 176.041 176.519 0.318 0.000 1.041 180 W CA -0.891 56.598 57.345 0.240 0.000 1.241 180 W CB 1.018 30.457 29.460 -0.035 0.000 1.279 180 W HN -0.452 nan 8.180 nan 0.000 0.436 181 L N 6.416 128.033 121.223 0.657 0.000 2.341 181 L HA 0.483 4.821 4.340 -0.003 0.000 0.278 181 L C -2.083 174.983 176.870 0.327 0.000 1.005 181 L CA -2.342 52.752 54.840 0.424 0.000 0.818 181 L CB 2.009 44.209 42.059 0.237 0.000 1.259 181 L HN 0.077 nan 8.230 nan 0.000 0.418 182 P HA 0.102 nan 4.420 nan 0.000 0.275 182 P C -0.668 176.563 177.300 -0.116 0.000 1.276 182 P CA -0.108 62.754 63.100 -0.397 0.000 0.782 182 P CB 1.006 32.372 31.700 -0.556 0.000 0.851 183 V N 5.625 125.513 119.914 -0.044 0.000 2.370 183 V HA 0.176 4.294 4.120 -0.003 0.000 0.279 183 V C 0.800 176.879 176.094 -0.024 0.000 1.029 183 V CA -0.776 61.526 62.300 0.004 0.000 0.870 183 V CB 1.191 33.053 31.823 0.065 0.000 0.984 183 V HN 0.363 nan 8.190 nan 0.000 0.451 184 K N 3.395 123.781 120.400 -0.022 0.000 2.447 184 K HA 0.263 4.581 4.320 -0.003 0.000 0.281 184 K C 1.265 177.850 176.600 -0.025 0.000 1.031 184 K CA 0.884 57.158 56.287 -0.022 0.000 1.019 184 K CB 0.347 32.837 32.500 -0.018 0.000 0.918 184 K HN 1.162 nan 8.250 nan 0.000 0.476 185 G N 1.249 110.035 108.800 -0.022 0.000 2.159 185 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.256 185 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.256 185 G C 0.253 175.134 174.900 -0.031 0.000 0.977 185 G CA 0.265 45.345 45.100 -0.034 0.000 0.652 185 G HN 0.838 nan 8.290 nan 0.000 0.531 186 A N 0.141 122.930 122.820 -0.052 0.000 2.366 186 A HA 0.736 5.054 4.320 -0.003 0.000 0.272 186 A C 0.361 177.789 177.584 -0.260 0.000 1.135 186 A CA 0.825 52.779 52.037 -0.139 0.000 0.804 186 A CB 0.364 19.273 19.000 -0.152 0.000 1.064 186 A HN 1.793 nan 8.150 nan 0.000 0.499 187 N N 0.006 118.556 118.700 -0.250 0.000 3.378 187 N HA 0.195 4.933 4.740 -0.003 0.000 0.294 187 N C 0.668 176.260 175.510 0.136 0.000 1.544 187 N CA -0.278 52.734 53.050 -0.063 0.000 0.872 187 N CB 0.101 38.645 38.487 0.094 0.000 1.670 187 N HN 0.664 nan 8.380 nan 0.000 0.551 188 W N -0.090 121.315 121.300 0.175 0.000 2.350 188 W HA -0.010 4.648 4.660 -0.003 0.000 0.289 188 W C 0.601 177.159 176.519 0.066 0.000 1.215 188 W CA 0.991 58.430 57.345 0.157 0.000 1.236 188 W CB -0.604 28.877 29.460 0.036 0.000 1.130 188 W HN 0.452 nan 8.180 nan 0.000 0.541 189 R N -0.348 119.632 120.500 -0.867 0.000 2.236 189 R HA -0.029 4.309 4.340 -0.003 0.000 0.208 189 R C 0.090 175.876 176.300 -0.857 0.000 1.036 189 R CA 0.794 56.248 56.100 -1.076 0.000 1.001 189 R CB -0.235 29.232 30.300 -1.388 0.000 0.896 189 R HN 0.214 nan 8.270 nan 0.000 0.464 190 H N -0.891 118.098 119.070 -0.134 0.000 2.439 190 H HA 0.196 4.750 4.556 -0.003 0.000 0.228 190 H C -2.180 173.167 175.328 0.031 0.000 1.423 190 H CA -2.051 53.967 56.048 -0.050 0.000 1.386 190 H CB 1.424 31.141 29.762 -0.076 0.000 1.641 190 H HN -0.046 nan 8.280 nan 0.000 0.508 191 P HA -0.094 nan 4.420 nan 0.000 0.222 191 P C 0.704 178.261 177.300 0.428 0.000 1.147 191 P CA 1.224 64.562 63.100 0.397 0.000 0.790 191 P CB 0.535 32.433 31.700 0.330 0.000 0.780 192 E N -1.438 118.920 120.200 0.263 0.000 2.538 192 E HA 0.436 4.784 4.350 -0.003 0.000 0.207 192 E C 0.788 177.474 176.600 0.143 0.000 1.002 192 E CA 0.069 56.604 56.400 0.224 0.000 0.952 192 E CB 0.401 30.210 29.700 0.182 0.000 1.031 192 E HN 0.101 nan 8.360 nan 0.000 0.476 193 G N 0.707 109.573 108.800 0.111 0.000 2.353 193 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.615 193 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.615 193 G C -2.337 172.570 174.900 0.010 0.000 1.280 193 G CA -0.591 44.536 45.100 0.045 0.000 1.000 193 G HN -0.149 nan 8.290 nan 0.000 0.516 194 P HA 0.040 nan 4.420 nan 0.000 0.222 194 P C 0.778 177.962 177.300 -0.193 0.000 1.147 194 P CA 1.463 64.410 63.100 -0.255 0.000 0.790 194 P CB 0.095 31.674 31.700 -0.201 0.000 0.780 195 D N -0.400 119.965 120.400 -0.059 0.000 2.347 195 D HA -0.005 4.633 4.640 -0.003 0.000 0.213 195 D C 1.040 177.371 176.300 0.053 0.000 0.985 195 D CA 0.569 54.562 54.000 -0.012 0.000 0.879 195 D CB 0.179 40.976 40.800 -0.004 0.000 0.919 195 D HN 0.298 nan 8.370 nan 0.000 0.526 196 S N -0.747 115.016 115.700 0.105 0.000 2.687 196 S HA 0.546 5.014 4.470 -0.003 0.000 0.283 196 S C 0.059 174.792 174.600 0.221 0.000 1.170 196 S CA -0.551 57.741 58.200 0.153 0.000 1.008 196 S CB 2.845 66.139 63.200 0.157 0.000 1.026 196 S HN -0.039 nan 8.310 nan 0.000 0.541 197 T N -0.512 114.146 114.554 0.172 0.000 2.864 197 T HA 0.517 4.865 4.350 -0.003 0.000 0.299 197 T C 0.312 174.985 174.700 -0.044 0.000 1.166 197 T CA -0.662 61.487 62.100 0.081 0.000 1.007 197 T CB 0.970 69.907 68.868 0.115 0.000 1.219 197 T HN 0.845 nan 8.240 nan 0.000 0.506 198 I N 1.576 122.049 120.570 -0.162 0.000 3.928 198 I HA 0.361 4.529 4.170 -0.003 0.000 0.335 198 I C 1.555 177.532 176.117 -0.234 0.000 1.325 198 I CA -0.015 61.138 61.300 -0.246 0.000 1.107 198 I CB -0.109 37.801 38.000 -0.150 0.000 1.014 198 I HN 0.445 nan 8.210 nan 0.000 0.400 199 L N 2.237 123.394 121.223 -0.111 0.000 2.131 199 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 199 L C 2.678 179.539 176.870 -0.014 0.000 1.092 199 L CA 1.454 56.278 54.840 -0.027 0.000 0.759 199 L CB -0.910 41.174 42.059 0.041 0.000 0.903 199 L HN 0.625 nan 8.230 nan 0.000 0.435 200 H N 0.383 119.433 119.070 -0.034 0.000 2.539 200 H HA 0.087 4.641 4.556 -0.003 0.000 0.269 200 H C 0.528 175.802 175.328 -0.089 0.000 0.980 200 H CA -0.133 55.889 56.048 -0.043 0.000 1.152 200 H CB 0.052 29.787 29.762 -0.045 0.000 1.407 200 H HN 0.455 nan 8.280 nan 0.000 0.564 201 R N 0.395 120.619 120.500 -0.460 0.000 2.647 201 R HA 0.287 4.625 4.340 -0.003 0.000 0.295 201 R C -2.495 173.715 176.300 -0.150 0.000 1.267 201 R CA -1.310 54.514 56.100 -0.461 0.000 1.386 201 R CB 0.402 30.141 30.300 -0.934 0.000 1.309 201 R HN 0.035 nan 8.270 nan 0.000 0.692 202 P HA -0.169 nan 4.420 nan 0.000 0.220 202 P C 0.030 177.399 177.300 0.115 0.000 1.148 202 P CA 1.360 64.495 63.100 0.057 0.000 0.803 202 P CB 0.204 31.940 31.700 0.061 0.000 0.782 203 D N -2.469 118.020 120.400 0.148 0.000 2.340 203 D HA -0.043 4.595 4.640 -0.003 0.000 0.217 203 D C 0.619 176.954 176.300 0.057 0.000 1.081 203 D CA -0.142 53.931 54.000 0.121 0.000 0.842 203 D CB -1.182 39.693 40.800 0.125 0.000 0.934 203 D HN 0.274 nan 8.370 nan 0.000 0.511 204 H N 1.275 120.309 119.070 -0.060 0.000 2.547 204 H HA 0.206 4.760 4.556 -0.003 0.000 0.362 204 H C -1.968 173.331 175.328 -0.048 0.000 1.181 204 H CA -1.669 54.337 56.048 -0.071 0.000 1.376 204 H CB 0.963 30.696 29.762 -0.048 0.000 1.488 204 H HN 0.022 nan 8.280 nan 0.000 0.583 205 P HA -0.086 nan 4.420 nan 0.000 0.268 205 P C 0.149 177.482 177.300 0.056 0.000 1.205 205 P CA 0.127 63.232 63.100 0.009 0.000 0.771 205 P CB 0.863 32.577 31.700 0.023 0.000 0.858 206 V N 4.866 124.773 119.914 -0.012 0.000 2.655 206 V HA 0.074 4.192 4.120 -0.003 0.000 0.300 206 V C 0.311 176.437 176.094 0.053 0.000 1.044 206 V CA 0.462 62.765 62.300 0.005 0.000 1.095 206 V CB -0.328 31.359 31.823 -0.227 0.000 0.952 206 V HN 0.318 nan 8.190 nan 0.000 0.485 207 L N 5.382 126.689 121.223 0.139 0.000 2.256 207 L HA 0.669 5.007 4.340 -0.003 0.000 0.261 207 L C 0.372 177.377 176.870 0.225 0.000 1.022 207 L CA -1.195 53.721 54.840 0.128 0.000 0.828 207 L CB 1.337 43.435 42.059 0.065 0.000 1.374 207 L HN 0.723 nan 8.230 nan 0.000 0.436 208 H N -1.095 118.144 119.070 0.282 0.000 2.820 208 H HA -0.109 4.444 4.556 -0.003 0.000 0.295 208 H C -0.628 174.877 175.328 0.296 0.000 1.187 208 H CA 0.704 56.931 56.048 0.299 0.000 1.144 208 H CB -1.850 28.096 29.762 0.307 0.000 1.354 208 H HN 0.311 nan 8.280 nan 0.000 0.395 209 V N -0.615 119.509 119.914 0.349 0.000 2.398 209 V HA 0.624 4.742 4.120 -0.003 0.000 0.286 209 V C 0.965 177.339 176.094 0.467 0.000 1.026 209 V CA -0.289 62.197 62.300 0.310 0.000 0.868 209 V CB 2.091 34.020 31.823 0.176 0.000 0.982 209 V HN 0.389 nan 8.190 nan 0.000 0.443 210 S N 3.387 119.306 115.700 0.364 0.000 2.661 210 S HA 0.251 4.719 4.470 -0.003 0.000 0.265 210 S C 0.496 174.982 174.600 -0.191 0.000 1.225 210 S CA -0.033 58.357 58.200 0.317 0.000 0.986 210 S CB 0.719 64.075 63.200 0.260 0.000 1.008 210 S HN 1.017 nan 8.310 nan 0.000 0.565 211 W N 1.444 122.102 121.300 -1.071 0.000 2.363 211 W HA -0.093 4.565 4.660 -0.003 0.000 0.296 211 W C 1.870 177.975 176.519 -0.690 0.000 1.212 211 W CA 1.716 58.145 57.345 -1.525 0.000 1.260 211 W CB -0.402 28.100 29.460 -1.597 0.000 1.131 211 W HN 0.699 nan 8.180 nan 0.000 0.530 212 N N 0.492 119.138 118.700 -0.090 0.000 2.142 212 N HA -0.181 4.557 4.740 -0.003 0.000 0.186 212 N C 1.123 176.545 175.510 -0.146 0.000 1.023 212 N CA 1.858 54.876 53.050 -0.053 0.000 0.852 212 N CB -0.855 37.720 38.487 0.146 0.000 0.998 212 N HN 0.209 nan 8.380 nan 0.000 0.424 213 D N 1.341 121.730 120.400 -0.019 0.000 2.123 213 D HA -0.098 4.540 4.640 -0.003 0.000 0.196 213 D C 1.860 177.992 176.300 -0.281 0.000 0.992 213 D CA 1.081 55.127 54.000 0.077 0.000 0.833 213 D CB -0.282 40.708 40.800 0.317 0.000 0.954 213 D HN 0.230 nan 8.370 nan 0.000 0.455 214 A N 0.670 123.110 122.820 -0.634 0.000 1.898 214 A HA -0.111 4.207 4.320 -0.003 0.000 0.216 214 A C 2.569 179.661 177.584 -0.820 0.000 1.181 214 A CA 1.114 52.392 52.037 -1.264 0.000 0.620 214 A CB -0.729 17.379 19.000 -1.487 0.000 0.819 214 A HN 0.140 nan 8.150 nan 0.000 0.442 215 V N -0.015 119.424 119.914 -0.791 0.000 2.343 215 V HA -0.260 3.858 4.120 -0.003 0.000 0.247 215 V C 3.067 178.913 176.094 -0.413 0.000 1.051 215 V CA 1.915 63.831 62.300 -0.640 0.000 1.036 215 V CB -1.290 30.041 31.823 -0.821 0.000 0.654 215 V HN 0.623 nan 8.190 nan 0.000 0.451 216 A N -0.664 121.913 122.820 -0.404 0.000 1.873 216 A HA -0.317 4.001 4.320 -0.003 0.000 0.218 216 A C 2.172 179.418 177.584 -0.563 0.000 1.193 216 A CA 2.412 54.218 52.037 -0.384 0.000 0.629 216 A CB -0.921 17.768 19.000 -0.519 0.000 0.826 216 A HN 0.648 nan 8.150 nan 0.000 0.447 217 Y N 0.193 119.918 120.300 -0.959 0.000 2.070 217 Y HA -0.322 4.226 4.550 -0.003 0.000 0.280 217 Y C 2.690 178.388 175.900 -0.338 0.000 1.148 217 Y CA 1.860 59.267 58.100 -1.154 0.000 1.125 217 Y CB -0.846 37.278 38.460 -0.561 0.000 0.975 217 Y HN 0.387 nan 8.280 nan 0.000 0.492 218 c N -0.187 118.405 118.600 -0.013 0.000 2.429 218 c HA -0.188 4.380 4.570 -0.003 0.000 0.277 218 c C 2.638 176.662 174.090 -0.109 0.000 1.262 218 c CA 1.821 58.182 56.329 0.054 0.000 1.733 218 c CB -1.420 41.152 42.510 0.103 0.000 2.010 218 c HN 0.682 nan 8.230 nan 0.000 0.483 219 T N -0.574 113.893 114.554 -0.146 0.000 2.777 219 T HA -0.227 4.121 4.350 -0.003 0.000 0.266 219 T C 1.435 176.075 174.700 -0.100 0.000 1.040 219 T CA 1.570 63.602 62.100 -0.113 0.000 1.141 219 T CB -0.409 68.398 68.868 -0.102 0.000 0.868 219 T HN 0.802 nan 8.240 nan 0.000 0.444 220 W N 2.371 123.486 121.300 -0.309 0.000 2.325 220 W HA -0.102 4.556 4.660 -0.003 0.000 0.299 220 W C 2.240 178.593 176.519 -0.277 0.000 1.215 220 W CA 1.067 58.258 57.345 -0.255 0.000 1.244 220 W CB -0.344 28.971 29.460 -0.241 0.000 1.140 220 W HN 0.203 nan 8.180 nan 0.000 0.523 221 A N 0.008 122.595 122.820 -0.388 0.000 2.238 221 A HA 0.381 4.699 4.320 -0.003 0.000 0.208 221 A C 1.688 179.063 177.584 -0.348 0.000 1.177 221 A CA 0.965 52.685 52.037 -0.528 0.000 0.804 221 A CB -1.179 17.606 19.000 -0.358 0.000 0.823 221 A HN 0.994 nan 8.150 nan 0.000 0.482 222 G N -0.684 107.953 108.800 -0.271 0.000 2.160 222 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.244 222 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.244 222 G C 0.165 175.006 174.900 -0.099 0.000 1.022 222 G CA 0.851 45.845 45.100 -0.178 0.000 0.741 222 G HN 0.638 nan 8.290 nan 0.000 0.508 223 K N -1.101 119.256 120.400 -0.071 0.000 2.047 223 K HA 0.874 5.192 4.320 -0.003 0.000 0.244 223 K C 0.498 177.101 176.600 0.004 0.000 1.048 223 K CA -0.850 55.438 56.287 0.002 0.000 0.871 223 K CB 1.272 33.805 32.500 0.055 0.000 1.445 223 K HN 0.479 nan 8.250 nan 0.000 0.514 224 R N -0.459 120.070 120.500 0.049 0.000 2.747 224 R HA 0.424 4.762 4.340 -0.003 0.000 0.272 224 R C -1.301 175.036 176.300 0.060 0.000 1.032 224 R CA -0.955 55.153 56.100 0.012 0.000 0.896 224 R CB 0.279 30.585 30.300 0.010 0.000 1.253 224 R HN 0.302 nan 8.270 nan 0.000 0.461 225 L N 1.811 123.031 121.223 -0.006 0.000 2.452 225 L HA 0.400 4.738 4.340 -0.003 0.000 0.267 225 L C -1.806 175.144 176.870 0.133 0.000 1.188 225 L CA -1.917 52.965 54.840 0.070 0.000 0.821 225 L CB 0.645 42.677 42.059 -0.045 0.000 1.102 225 L HN 0.491 nan 8.230 nan 0.000 0.470 226 P HA 0.115 nan 4.420 nan 0.000 0.277 226 P C -0.568 176.849 177.300 0.195 0.000 1.240 226 P CA -0.488 62.743 63.100 0.217 0.000 0.798 226 P CB 0.713 32.635 31.700 0.370 0.000 0.979 227 T N -2.352 112.273 114.554 0.119 0.000 2.766 227 T HA 0.036 4.384 4.350 -0.003 0.000 0.295 227 T C 1.255 176.091 174.700 0.226 0.000 1.024 227 T CA -0.229 61.955 62.100 0.139 0.000 1.018 227 T CB 0.482 69.394 68.868 0.072 0.000 1.002 227 T HN 0.539 nan 8.240 nan 0.000 0.532 228 E N 0.525 120.851 120.200 0.211 0.000 2.077 228 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 228 E C 2.334 179.121 176.600 0.311 0.000 0.989 228 E CA 1.119 57.666 56.400 0.245 0.000 0.800 228 E CB -0.558 29.244 29.700 0.169 0.000 0.746 228 E HN 0.808 nan 8.360 nan 0.000 0.452 229 A N 1.104 124.073 122.820 0.248 0.000 1.877 229 A HA -0.228 4.090 4.320 -0.003 0.000 0.216 229 A C 1.936 179.707 177.584 0.313 0.000 1.186 229 A CA 1.688 53.925 52.037 0.334 0.000 0.620 229 A CB -0.547 18.599 19.000 0.244 0.000 0.822 229 A HN 0.322 nan 8.150 nan 0.000 0.443 230 E N -1.624 118.685 120.200 0.182 0.000 2.058 230 E HA -0.263 4.085 4.350 -0.003 0.000 0.194 230 E C 1.781 178.572 176.600 0.319 0.000 0.997 230 E CA 1.451 57.931 56.400 0.134 0.000 0.801 230 E CB -0.269 29.305 29.700 -0.210 0.000 0.746 230 E HN 0.839 nan 8.360 nan 0.000 0.450 231 W N 1.909 123.312 121.300 0.173 0.000 2.333 231 W HA -0.227 4.431 4.660 -0.003 0.000 0.316 231 W C 2.286 178.885 176.519 0.134 0.000 1.215 231 W CA 1.948 59.402 57.345 0.181 0.000 1.278 231 W CB 0.010 29.581 29.460 0.184 0.000 1.154 231 W HN 0.040 nan 8.180 nan 0.000 0.486 232 E N -1.077 119.475 120.200 0.587 0.000 2.077 232 E HA -0.341 4.007 4.350 -0.003 0.000 0.193 232 E C 2.165 178.763 176.600 -0.005 0.000 0.989 232 E CA 1.584 58.228 56.400 0.407 0.000 0.800 232 E CB -0.754 29.239 29.700 0.487 0.000 0.746 232 E HN 0.395 nan 8.360 nan 0.000 0.452 233 Y N 1.256 121.276 120.300 -0.467 0.000 2.165 233 Y HA -0.238 4.310 4.550 -0.003 0.000 0.286 233 Y C 2.323 178.065 175.900 -0.263 0.000 1.155 233 Y CA 1.936 59.503 58.100 -0.887 0.000 1.164 233 Y CB -0.551 37.353 38.460 -0.926 0.000 0.978 233 Y HN 0.007 nan 8.280 nan 0.000 0.513 234 S N -1.094 114.489 115.700 -0.194 0.000 2.368 234 S HA -0.227 4.241 4.470 -0.003 0.000 0.224 234 S C 2.329 176.748 174.600 -0.302 0.000 1.029 234 S CA 1.092 59.179 58.200 -0.188 0.000 0.988 234 S CB -1.174 61.931 63.200 -0.159 0.000 0.838 234 S HN 0.734 nan 8.310 nan 0.000 0.462 235 c N 2.684 120.997 118.600 -0.478 0.000 2.401 235 c HA -0.089 4.479 4.570 -0.003 0.000 0.276 235 c C 2.679 176.573 174.090 -0.327 0.000 1.233 235 c CA 1.065 57.095 56.329 -0.499 0.000 1.753 235 c CB -1.228 40.933 42.510 -0.582 0.000 2.029 235 c HN 0.515 nan 8.230 nan 0.000 0.478 236 R N 0.041 120.368 120.500 -0.288 0.000 2.237 236 R HA 0.082 4.420 4.340 -0.003 0.000 0.219 236 R C 1.685 177.737 176.300 -0.413 0.000 1.080 236 R CA 0.857 56.800 56.100 -0.262 0.000 0.995 236 R CB -0.526 29.693 30.300 -0.135 0.000 0.875 236 R HN 0.704 nan 8.270 nan 0.000 0.462 237 G N 0.313 108.692 108.800 -0.702 0.000 2.305 237 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.287 237 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.287 237 G C 0.748 174.960 174.900 -1.148 0.000 1.036 237 G CA 0.591 44.980 45.100 -1.184 0.000 0.887 237 G HN 0.606 nan 8.290 nan 0.000 0.505 238 G N -2.209 106.015 108.800 -0.960 0.000 2.159 238 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.256 238 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.256 238 G C 0.376 175.185 174.900 -0.152 0.000 0.977 238 G CA 0.596 45.463 45.100 -0.388 0.000 0.652 238 G HN 1.354 nan 8.290 nan 0.000 0.531 239 L N -0.075 121.054 121.223 -0.158 0.000 2.334 239 L HA 0.659 4.997 4.340 -0.003 0.000 0.275 239 L C 0.428 177.320 176.870 0.037 0.000 1.036 239 L CA -1.323 53.487 54.840 -0.051 0.000 0.807 239 L CB 1.474 43.477 42.059 -0.093 0.000 1.231 239 L HN 0.282 nan 8.230 nan 0.000 0.438 240 H N 2.935 121.995 119.070 -0.017 0.000 2.488 240 H HA 0.258 4.812 4.556 -0.003 0.000 0.322 240 H C -0.075 175.241 175.328 -0.018 0.000 1.078 240 H CA -0.300 55.758 56.048 0.016 0.000 1.260 240 H CB 0.623 30.401 29.762 0.026 0.000 1.425 240 H HN 0.557 nan 8.280 nan 0.000 0.471 241 N N 3.040 121.425 118.700 -0.525 0.000 2.735 241 N HA -0.194 4.544 4.740 -0.003 0.000 0.248 241 N C -0.937 174.395 175.510 -0.296 0.000 1.083 241 N CA 0.592 53.343 53.050 -0.498 0.000 0.703 241 N CB -0.624 37.410 38.487 -0.754 0.000 1.005 241 N HN 0.621 nan 8.380 nan 0.000 0.550 242 R N 0.026 120.375 120.500 -0.252 0.000 2.643 242 R HA 0.410 4.748 4.340 -0.003 0.000 0.272 242 R C 1.728 177.795 176.300 -0.389 0.000 0.995 242 R CA -0.820 55.111 56.100 -0.281 0.000 1.032 242 R CB 0.452 30.604 30.300 -0.245 0.000 1.126 242 R HN 0.043 nan 8.270 nan 0.000 0.505 243 L N 0.464 121.338 121.223 -0.582 0.000 2.056 243 L HA -0.006 4.332 4.340 -0.003 0.000 0.207 243 L C 0.132 176.430 176.870 -0.955 0.000 1.078 243 L CA 1.587 55.881 54.840 -0.910 0.000 0.749 243 L CB -0.106 41.062 42.059 -1.485 0.000 0.901 243 L HN 0.290 nan 8.230 nan 0.000 0.433 244 F N -2.213 117.438 119.950 -0.500 0.000 2.598 244 F HA 0.382 4.907 4.527 -0.003 0.000 0.327 244 F C -1.600 173.703 175.800 -0.828 0.000 1.057 244 F CA -2.712 54.768 58.000 -0.866 0.000 0.957 244 F CB -0.324 37.685 39.000 -1.653 0.000 1.278 244 F HN -0.397 nan 8.300 nan 0.000 0.484 245 P HA -0.162 nan 4.420 nan 0.000 0.218 245 P C 0.691 177.906 177.300 -0.141 0.000 1.146 245 P CA 1.939 64.877 63.100 -0.270 0.000 0.813 245 P CB -0.081 31.589 31.700 -0.049 0.000 0.778 246 W N -2.370 118.958 121.300 0.047 0.000 3.103 246 W HA 0.611 5.269 4.660 -0.003 0.000 0.325 246 W C 0.516 177.015 176.519 -0.033 0.000 1.170 246 W CA 0.423 57.759 57.345 -0.014 0.000 1.712 246 W CB -0.131 29.286 29.460 -0.072 0.000 1.068 246 W HN -0.009 nan 8.180 nan 0.000 0.592 247 G N 0.861 109.534 108.800 -0.211 0.000 2.302 247 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.264 247 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.264 247 G C -0.116 174.707 174.900 -0.127 0.000 1.335 247 G CA -0.079 44.970 45.100 -0.084 0.000 0.982 247 G HN -0.069 nan 8.290 nan 0.000 0.473 248 N N 0.189 118.880 118.700 -0.014 0.000 2.325 248 N HA 0.135 4.873 4.740 -0.003 0.000 0.182 248 N C 0.232 175.885 175.510 0.238 0.000 1.088 248 N CA 0.479 53.502 53.050 -0.044 0.000 0.879 248 N CB 0.375 38.819 38.487 -0.072 0.000 0.983 248 N HN 0.293 nan 8.380 nan 0.000 0.471 249 K N 1.252 121.857 120.400 0.342 0.000 2.201 249 K HA 0.120 4.438 4.320 -0.003 0.000 0.278 249 K C 0.954 177.849 176.600 0.491 0.000 1.027 249 K CA -0.453 56.038 56.287 0.340 0.000 0.909 249 K CB 2.275 34.876 32.500 0.168 0.000 1.062 249 K HN -0.084 nan 8.250 nan 0.000 0.465 250 L N 2.965 124.389 121.223 0.335 0.000 2.056 250 L HA -0.146 4.192 4.340 -0.003 0.000 0.207 250 L C 0.441 177.294 176.870 -0.028 0.000 1.078 250 L CA 1.999 56.882 54.840 0.072 0.000 0.749 250 L CB 0.013 42.086 42.059 0.022 0.000 0.901 250 L HN 0.585 nan 8.230 nan 0.000 0.433 251 Q N 1.441 121.194 119.800 -0.079 0.000 2.788 251 Q HA 0.312 4.650 4.340 -0.003 0.000 0.261 251 Q C -2.315 173.578 176.000 -0.178 0.000 1.029 251 Q CA -2.112 53.563 55.803 -0.214 0.000 0.848 251 Q CB 0.860 29.440 28.738 -0.263 0.000 1.185 251 Q HN 0.235 nan 8.270 nan 0.000 0.482 252 P HA -0.018 nan 4.420 nan 0.000 0.271 252 P C -0.505 176.707 177.300 -0.148 0.000 1.216 252 P CA 0.125 63.096 63.100 -0.216 0.000 0.771 252 P CB 0.689 32.156 31.700 -0.390 0.000 0.864 253 K N 2.051 122.408 120.400 -0.071 0.000 3.130 253 K HA -0.202 4.116 4.320 -0.003 0.000 0.282 253 K C 0.974 177.555 176.600 -0.031 0.000 1.145 253 K CA 0.743 57.012 56.287 -0.031 0.000 0.831 253 K CB -2.391 30.107 32.500 -0.004 0.000 1.226 253 K HN 0.928 nan 8.250 nan 0.000 0.478 254 G N 0.216 108.980 108.800 -0.060 0.000 2.153 254 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.252 254 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.252 254 G C -0.221 174.623 174.900 -0.093 0.000 0.994 254 G CA 0.853 45.908 45.100 -0.075 0.000 0.698 254 G HN 0.453 nan 8.290 nan 0.000 0.521 255 Q N -0.151 119.605 119.800 -0.074 0.000 2.309 255 Q HA 0.477 4.815 4.340 -0.003 0.000 0.264 255 Q C -0.199 175.768 176.000 -0.054 0.000 1.008 255 Q CA -0.937 54.864 55.803 -0.003 0.000 0.853 255 Q CB 1.391 30.212 28.738 0.138 0.000 1.314 255 Q HN 0.468 nan 8.270 nan 0.000 0.448 256 H N 1.469 120.592 119.070 0.088 0.000 2.722 256 H HA 0.020 4.574 4.556 -0.003 0.000 0.328 256 H C -0.404 174.953 175.328 0.047 0.000 1.067 256 H CA 0.626 56.705 56.048 0.051 0.000 1.447 256 H CB 0.724 30.565 29.762 0.131 0.000 1.469 256 H HN 0.719 nan 8.280 nan 0.000 0.544 257 Y N 0.507 120.551 120.300 -0.426 0.000 2.481 257 Y HA 0.392 4.940 4.550 -0.003 0.000 0.247 257 Y C 0.577 176.055 175.900 -0.704 0.000 1.151 257 Y CA 0.099 57.765 58.100 -0.724 0.000 1.238 257 Y CB 1.020 38.401 38.460 -1.798 0.000 1.179 257 Y HN 0.691 nan 8.280 nan 0.000 0.524 258 A N -0.196 122.184 122.820 -0.734 0.000 2.608 258 A HA 0.473 4.791 4.320 -0.003 0.000 0.292 258 A C -1.515 175.456 177.584 -1.022 0.000 1.066 258 A CA -0.869 50.697 52.037 -0.785 0.000 0.676 258 A CB 0.687 19.597 19.000 -0.150 0.000 1.277 258 A HN -0.009 nan 8.150 nan 0.000 0.413 259 N N 1.115 119.343 118.700 -0.786 0.000 2.521 259 N HA 0.517 5.255 4.740 -0.003 0.000 0.236 259 N C -0.249 175.195 175.510 -0.111 0.000 1.067 259 N CA -0.107 52.733 53.050 -0.351 0.000 0.939 259 N CB -0.361 38.082 38.487 -0.073 0.000 1.201 259 N HN 0.700 nan 8.380 nan 0.000 0.511 260 I N -1.722 118.786 120.570 -0.104 0.000 3.690 260 I HA 0.657 4.825 4.170 -0.003 0.000 0.280 260 I C -0.549 175.656 176.117 0.147 0.000 1.145 260 I CA -1.202 60.090 61.300 -0.013 0.000 1.144 260 I CB 1.207 39.053 38.000 -0.256 0.000 1.378 260 I HN 0.172 nan 8.210 nan 0.000 0.478 261 W N 2.033 123.347 121.300 0.024 0.000 2.365 261 W HA 0.483 5.141 4.660 -0.003 0.000 0.316 261 W C -1.439 175.181 176.519 0.168 0.000 1.164 261 W CA -0.023 57.393 57.345 0.119 0.000 1.204 261 W CB 1.754 31.301 29.460 0.144 0.000 1.213 261 W HN 0.566 nan 8.180 nan 0.000 0.539 262 Q N 2.834 122.635 119.800 0.001 0.000 2.353 262 Q HA 0.700 5.038 4.340 -0.003 0.000 0.268 262 Q C 0.252 176.233 176.000 -0.032 0.000 1.045 262 Q CA 0.148 56.022 55.803 0.119 0.000 0.811 262 Q CB 2.095 30.849 28.738 0.027 0.000 1.305 262 Q HN 0.805 nan 8.270 nan 0.000 0.447 263 G N 1.123 110.031 108.800 0.181 0.000 2.337 263 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.197 263 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.197 263 G C -1.349 173.678 174.900 0.212 0.000 1.238 263 G CA -0.786 44.401 45.100 0.145 0.000 1.119 263 G HN 0.615 nan 8.290 nan 0.000 0.514 264 E N -0.081 120.272 120.200 0.256 0.000 2.092 264 E HA 0.557 4.905 4.350 -0.003 0.000 0.271 264 E C -0.903 175.783 176.600 0.144 0.000 0.919 264 E CA -0.794 55.677 56.400 0.118 0.000 0.760 264 E CB 0.549 30.285 29.700 0.059 0.000 1.106 264 E HN 0.500 nan 8.360 nan 0.000 0.408 265 F N 6.913 126.641 119.950 -0.371 0.000 2.412 265 F HA 0.334 4.859 4.527 -0.003 0.000 0.348 265 F C -1.578 173.835 175.800 -0.646 0.000 1.102 265 F CA -1.791 55.684 58.000 -0.874 0.000 1.196 265 F CB 1.201 39.376 39.000 -1.376 0.000 1.144 265 F HN 0.432 nan 8.300 nan 0.000 0.541 266 P HA 0.026 nan 4.420 nan 0.000 0.268 266 P C 0.993 178.067 177.300 -0.376 0.000 1.329 266 P CA 0.458 62.542 63.100 -1.695 0.000 0.899 266 P CB 0.147 30.639 31.700 -2.014 0.000 1.378 267 V N -2.598 117.209 119.914 -0.179 0.000 2.379 267 V HA 0.099 4.217 4.120 -0.003 0.000 0.245 267 V C 0.649 176.807 176.094 0.108 0.000 1.044 267 V CA 1.341 63.624 62.300 -0.029 0.000 1.036 267 V CB -1.522 30.276 31.823 -0.043 0.000 0.664 267 V HN 0.019 nan 8.190 nan 0.000 0.453 268 T N 2.493 117.191 114.554 0.240 0.000 3.031 268 T HA 0.382 4.730 4.350 -0.003 0.000 0.305 268 T C -1.013 173.725 174.700 0.063 0.000 0.985 268 T CA -0.233 61.949 62.100 0.135 0.000 1.008 268 T CB 1.078 69.979 68.868 0.055 0.000 1.005 268 T HN 0.402 nan 8.240 nan 0.000 0.444 269 N N 1.959 120.426 118.700 -0.388 0.000 2.444 269 N HA 0.199 4.937 4.740 -0.003 0.000 0.262 269 N C 1.345 176.569 175.510 -0.476 0.000 0.974 269 N CA -0.425 52.018 53.050 -1.011 0.000 0.933 269 N CB 1.634 39.180 38.487 -1.567 0.000 1.137 269 N HN 0.667 nan 8.380 nan 0.000 0.498 270 T N 0.316 114.656 114.554 -0.357 0.000 3.055 270 T HA 0.097 4.445 4.350 -0.003 0.000 0.265 270 T C 1.252 175.836 174.700 -0.194 0.000 1.111 270 T CA 0.708 62.689 62.100 -0.199 0.000 1.118 270 T CB -0.438 68.360 68.868 -0.118 0.000 0.909 270 T HN 0.662 nan 8.240 nan 0.000 0.501 271 G N 1.536 110.191 108.800 -0.241 0.000 2.198 271 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.260 271 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.260 271 G C 0.454 175.245 174.900 -0.182 0.000 1.025 271 G CA 0.670 45.654 45.100 -0.194 0.000 0.769 271 G HN 0.661 nan 8.290 nan 0.000 0.507 272 E N 0.409 120.503 120.200 -0.176 0.000 2.118 272 E HA -0.213 4.135 4.350 -0.003 0.000 0.195 272 E C 2.019 178.453 176.600 -0.275 0.000 0.992 272 E CA 1.682 57.989 56.400 -0.155 0.000 0.804 272 E CB -0.108 29.548 29.700 -0.073 0.000 0.741 272 E HN 0.640 nan 8.360 nan 0.000 0.458 273 D N -1.564 118.575 120.400 -0.434 0.000 2.363 273 D HA 0.024 4.662 4.640 -0.003 0.000 0.226 273 D C 1.236 177.520 176.300 -0.026 0.000 1.020 273 D CA 0.910 54.637 54.000 -0.455 0.000 0.892 273 D CB 0.318 40.822 40.800 -0.493 0.000 0.900 273 D HN 0.344 nan 8.370 nan 0.000 0.531 274 G N -1.203 107.478 108.800 -0.199 0.000 2.179 274 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.220 274 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.220 274 G C -0.144 174.167 174.900 -0.982 0.000 0.990 274 G CA -0.151 44.637 45.100 -0.521 0.000 0.646 274 G HN 0.273 nan 8.290 nan 0.000 0.517 275 F N 0.329 120.273 119.950 -0.011 0.000 2.585 275 F HA 0.534 5.059 4.527 -0.003 0.000 0.319 275 F C 0.948 176.715 175.800 -0.054 0.000 1.165 275 F CA -0.782 57.213 58.000 -0.008 0.000 0.949 275 F CB 1.676 40.706 39.000 0.051 0.000 1.218 275 F HN -0.032 nan 8.300 nan 0.000 0.453 276 Q N 1.813 121.641 119.800 0.046 0.000 2.033 276 Q HA 0.122 4.460 4.340 -0.003 0.000 0.196 276 Q C 1.561 177.546 176.000 -0.025 0.000 0.970 276 Q CA 1.133 56.920 55.803 -0.027 0.000 0.828 276 Q CB 0.128 28.829 28.738 -0.062 0.000 0.895 276 Q HN 0.925 nan 8.270 nan 0.000 0.440 277 G N 0.344 109.076 108.800 -0.114 0.000 2.829 277 G HA2 0.174 4.132 3.960 -0.003 0.000 0.173 277 G HA3 0.174 4.132 3.960 -0.003 0.000 0.173 277 G C -0.062 174.503 174.900 -0.559 0.000 1.476 277 G CA 0.116 44.868 45.100 -0.579 0.000 1.072 277 G HN 0.313 nan 8.290 nan 0.000 0.577 278 T N -1.882 112.425 114.554 -0.411 0.000 2.813 278 T HA 0.571 4.919 4.350 -0.003 0.000 0.297 278 T C 0.146 174.776 174.700 -0.116 0.000 1.036 278 T CA 0.189 62.221 62.100 -0.114 0.000 1.044 278 T CB 1.307 70.228 68.868 0.089 0.000 0.993 278 T HN 1.006 nan 8.240 nan 0.000 0.535 279 A N 1.737 124.253 122.820 -0.508 0.000 2.322 279 A HA 0.809 5.127 4.320 -0.003 0.000 0.327 279 A C -2.749 174.135 177.584 -1.167 0.000 1.134 279 A CA -2.514 48.817 52.037 -1.177 0.000 0.831 279 A CB 0.403 18.469 19.000 -1.556 0.000 1.288 279 A HN 0.672 nan 8.150 nan 0.000 0.472 280 P HA 0.056 nan 4.420 nan 0.000 0.266 280 P C 1.249 178.263 177.300 -0.476 0.000 1.193 280 P CA 0.265 62.966 63.100 -0.666 0.000 0.770 280 P CB 0.385 31.863 31.700 -0.369 0.000 0.836 281 V N -0.432 119.220 119.914 -0.437 0.000 2.913 281 V HA -0.160 3.958 4.120 -0.003 0.000 0.260 281 V C 1.017 176.931 176.094 -0.299 0.000 1.098 281 V CA 2.072 64.168 62.300 -0.339 0.000 1.121 281 V CB -1.335 30.265 31.823 -0.372 0.000 0.714 281 V HN 0.513 nan 8.190 nan 0.000 0.487 282 D N 0.733 120.826 120.400 -0.511 0.000 2.358 282 D HA 0.384 5.022 4.640 -0.003 0.000 0.224 282 D C 0.711 176.892 176.300 -0.197 0.000 1.123 282 D CA 0.377 54.102 54.000 -0.458 0.000 0.833 282 D CB 0.010 40.452 40.800 -0.597 0.000 0.946 282 D HN 0.672 nan 8.370 nan 0.000 0.505 283 A N 0.060 122.797 122.820 -0.139 0.000 2.332 283 A HA 0.577 4.895 4.320 -0.003 0.000 0.258 283 A C -0.117 177.519 177.584 0.086 0.000 1.087 283 A CA -0.375 51.553 52.037 -0.181 0.000 0.802 283 A CB -0.029 18.704 19.000 -0.445 0.000 1.042 283 A HN 0.147 nan 8.150 nan 0.000 0.489 284 F N -2.450 117.507 119.950 0.012 0.000 2.183 284 F HA -0.126 4.399 4.527 -0.003 0.000 0.318 284 F C -2.400 173.352 175.800 -0.080 0.000 1.271 284 F CA 0.450 58.407 58.000 -0.070 0.000 0.912 284 F CB -1.426 37.515 39.000 -0.099 0.000 4.135 284 F HN 0.472 nan 8.300 nan 0.000 0.137 285 P HA 0.233 nan 4.420 nan 0.000 0.272 285 P C -2.401 174.719 177.300 -0.299 0.000 1.223 285 P CA -0.879 62.064 63.100 -0.261 0.000 0.784 285 P CB 0.315 31.656 31.700 -0.598 0.000 0.923 286 P HA 0.076 nan 4.420 nan 0.000 0.274 286 P C -0.463 176.675 177.300 -0.269 0.000 1.237 286 P CA -0.169 62.495 63.100 -0.726 0.000 0.793 286 P CB 0.502 31.689 31.700 -0.854 0.000 0.977 287 N N -0.060 118.518 118.700 -0.204 0.000 2.366 287 N HA 0.060 4.798 4.740 -0.003 0.000 0.277 287 N C 1.566 176.993 175.510 -0.138 0.000 1.275 287 N CA 0.101 53.100 53.050 -0.086 0.000 0.964 287 N CB -1.137 37.295 38.487 -0.092 0.000 1.167 287 N HN 0.439 nan 8.380 nan 0.000 0.568 288 G N -1.568 107.122 108.800 -0.184 0.000 2.470 288 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.220 288 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.220 288 G C 0.363 175.192 174.900 -0.119 0.000 1.121 288 G CA 0.668 45.652 45.100 -0.193 0.000 0.766 288 G HN 0.570 nan 8.290 nan 0.000 0.553 289 Y N -0.130 120.060 120.300 -0.183 0.000 2.457 289 Y HA 0.357 4.905 4.550 -0.003 0.000 0.263 289 Y C 2.023 177.800 175.900 -0.204 0.000 1.164 289 Y CA -0.860 57.109 58.100 -0.217 0.000 1.274 289 Y CB 0.068 38.349 38.460 -0.298 0.000 1.097 289 Y HN 0.268 nan 8.280 nan 0.000 0.523 290 G N 0.283 109.038 108.800 -0.075 0.000 2.141 290 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.231 290 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.231 290 G C -0.152 174.619 174.900 -0.215 0.000 0.984 290 G CA -0.150 44.867 45.100 -0.138 0.000 0.660 290 G HN 0.221 nan 8.290 nan 0.000 0.525 291 L N 0.219 121.302 121.223 -0.234 0.000 2.307 291 L HA 0.643 4.981 4.340 -0.003 0.000 0.282 291 L C 0.109 176.810 176.870 -0.281 0.000 1.051 291 L CA -1.229 53.495 54.840 -0.193 0.000 0.804 291 L CB 0.841 42.805 42.059 -0.159 0.000 1.197 291 L HN 0.075 nan 8.230 nan 0.000 0.431 292 Y N 2.148 122.403 120.300 -0.077 0.000 2.360 292 Y HA 0.264 4.812 4.550 -0.003 0.000 0.337 292 Y C 0.783 176.715 175.900 0.055 0.000 1.039 292 Y CA -0.856 57.261 58.100 0.028 0.000 1.109 292 Y CB 1.124 39.653 38.460 0.115 0.000 1.201 292 Y HN 0.607 nan 8.280 nan 0.000 0.458 293 N N 1.710 120.532 118.700 0.203 0.000 2.725 293 N HA -0.260 4.478 4.740 -0.003 0.000 0.249 293 N C 0.918 176.511 175.510 0.140 0.000 1.103 293 N CA 0.860 54.003 53.050 0.157 0.000 0.707 293 N CB -0.856 37.719 38.487 0.147 0.000 1.043 293 N HN 0.748 nan 8.380 nan 0.000 0.553 294 I N 0.130 120.761 120.570 0.101 0.000 2.315 294 I HA -0.118 4.050 4.170 -0.003 0.000 0.248 294 I C 1.049 177.292 176.117 0.209 0.000 1.117 294 I CA 0.932 62.270 61.300 0.063 0.000 1.404 294 I CB 0.281 38.161 38.000 -0.199 0.000 1.071 294 I HN 0.184 nan 8.210 nan 0.000 0.419 295 V N -0.475 119.547 119.914 0.180 0.000 2.612 295 V HA 0.877 4.995 4.120 -0.003 0.000 0.301 295 V C 0.465 176.624 176.094 0.109 0.000 1.046 295 V CA -0.289 62.123 62.300 0.186 0.000 0.946 295 V CB 0.350 32.297 31.823 0.207 0.000 1.003 295 V HN 0.647 nan 8.190 nan 0.000 0.459 296 G N 2.842 111.654 108.800 0.021 0.000 2.796 296 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.226 296 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.226 296 G C 0.086 174.989 174.900 0.004 0.000 1.381 296 G CA 1.101 46.181 45.100 -0.034 0.000 0.867 296 G HN 2.238 nan 8.290 nan 0.000 0.552 297 N N -2.217 116.512 118.700 0.049 0.000 2.805 297 N HA -0.018 4.720 4.740 -0.003 0.000 0.199 297 N C 0.654 176.287 175.510 0.204 0.000 0.547 297 N CA 3.658 56.785 53.050 0.127 0.000 1.738 297 N CB -1.476 37.042 38.487 0.053 0.000 1.508 297 N HN 2.485 nan 8.380 nan 0.000 0.380 298 A N -1.008 121.903 122.820 0.151 0.000 2.324 298 A HA 0.577 4.895 4.320 -0.003 0.000 0.330 298 A C -0.557 177.102 177.584 0.125 0.000 1.165 298 A CA -0.259 51.884 52.037 0.178 0.000 0.813 298 A CB 0.183 19.291 19.000 0.181 0.000 1.197 298 A HN 0.402 nan 8.150 nan 0.000 0.484 299 W N 0.809 122.120 121.300 0.018 0.000 2.160 299 W HA 0.302 4.960 4.660 -0.003 0.000 0.352 299 W C 0.512 177.002 176.519 -0.048 0.000 1.288 299 W CA 0.971 58.279 57.345 -0.061 0.000 1.279 299 W CB 0.467 29.810 29.460 -0.194 0.000 1.181 299 W HN 0.595 nan 8.180 nan 0.000 0.593 300 E N 1.365 121.710 120.200 0.243 0.000 2.246 300 E HA 0.139 4.487 4.350 -0.003 0.000 0.266 300 E C -1.301 175.381 176.600 0.136 0.000 0.880 300 E CA -0.889 55.645 56.400 0.224 0.000 0.762 300 E CB 0.967 30.904 29.700 0.396 0.000 1.180 300 E HN 0.317 nan 8.360 nan 0.000 0.416 301 W N 2.321 123.754 121.300 0.221 0.000 2.158 301 W HA 0.101 4.759 4.660 -0.003 0.000 0.339 301 W C 1.051 177.660 176.519 0.150 0.000 1.294 301 W CA 0.119 57.569 57.345 0.176 0.000 1.231 301 W CB 0.866 30.423 29.460 0.162 0.000 1.143 301 W HN 0.413 nan 8.180 nan 0.000 0.571 302 T N -2.041 112.797 114.554 0.473 0.000 2.910 302 T HA 0.308 4.656 4.350 -0.003 0.000 0.287 302 T C 0.955 175.914 174.700 0.432 0.000 1.050 302 T CA -0.298 62.010 62.100 0.347 0.000 1.011 302 T CB 1.364 70.368 68.868 0.226 0.000 1.195 302 T HN 0.404 nan 8.240 nan 0.000 0.540 303 S N -0.666 115.220 115.700 0.310 0.000 2.489 303 S HA 0.067 4.535 4.470 -0.003 0.000 0.228 303 S C 0.085 174.818 174.600 0.222 0.000 0.995 303 S CA 0.041 58.444 58.200 0.337 0.000 0.934 303 S CB -0.697 62.605 63.200 0.170 0.000 0.771 303 S HN 0.760 nan 8.310 nan 0.000 0.522 304 D N 1.461 121.964 120.400 0.172 0.000 2.382 304 D HA 0.299 4.937 4.640 -0.003 0.000 0.245 304 D C -0.473 175.862 176.300 0.059 0.000 1.120 304 D CA -0.176 53.890 54.000 0.109 0.000 0.890 304 D CB 0.266 41.165 40.800 0.165 0.000 1.201 304 D HN 0.432 nan 8.370 nan 0.000 0.433 305 W N 1.898 123.237 121.300 0.064 0.000 2.158 305 W HA 0.074 4.732 4.660 -0.003 0.000 0.339 305 W C 0.658 177.258 176.519 0.135 0.000 1.294 305 W CA -0.927 56.444 57.345 0.045 0.000 1.231 305 W CB 0.445 29.911 29.460 0.010 0.000 1.143 305 W HN 0.289 nan 8.180 nan 0.000 0.571 306 W N 4.568 126.043 121.300 0.292 0.000 2.311 306 W HA 0.394 5.052 4.660 -0.003 0.000 0.310 306 W C -0.866 175.717 176.519 0.108 0.000 1.274 306 W CA -0.044 57.394 57.345 0.155 0.000 1.215 306 W CB 1.332 30.850 29.460 0.095 0.000 1.227 306 W HN 0.214 nan 8.180 nan 0.000 0.523 307 T N 4.127 118.394 114.554 -0.478 0.000 2.896 307 T HA 0.340 4.688 4.350 -0.003 0.000 0.297 307 T C 0.286 174.378 174.700 -1.014 0.000 1.108 307 T CA -0.416 61.340 62.100 -0.572 0.000 1.004 307 T CB 1.417 70.150 68.868 -0.224 0.000 1.159 307 T HN 0.491 nan 8.240 nan 0.000 0.499 308 V N 0.609 119.980 119.914 -0.904 0.000 3.578 308 V HA 0.501 4.619 4.120 -0.003 0.000 0.290 308 V C 0.216 175.638 176.094 -1.120 0.000 1.376 308 V CA 0.099 61.816 62.300 -0.971 0.000 1.083 308 V CB -0.588 30.841 31.823 -0.657 0.000 0.911 308 V HN 0.785 nan 8.190 nan 0.000 0.433 309 H N 2.740 121.385 119.070 -0.708 0.000 2.685 309 H HA 0.555 5.109 4.556 -0.003 0.000 0.286 309 H C -0.709 174.289 175.328 -0.550 0.000 1.102 309 H CA -0.262 55.475 56.048 -0.517 0.000 1.254 309 H CB 0.339 29.938 29.762 -0.270 0.000 1.397 309 H HN 0.524 nan 8.280 nan 0.000 0.473 310 H N 0.814 119.858 119.070 -0.042 0.000 2.469 310 H HA 0.149 4.703 4.556 -0.003 0.000 0.342 310 H C 0.358 175.666 175.328 -0.033 0.000 1.115 310 H CA -0.537 55.480 56.048 -0.052 0.000 1.204 310 H CB 2.016 31.726 29.762 -0.087 0.000 1.492 310 H HN 0.429 nan 8.280 nan 0.000 0.499 311 S N 0.728 116.477 115.700 0.082 0.000 2.593 311 S HA 0.069 4.537 4.470 -0.003 0.000 0.269 311 S C 1.469 176.080 174.600 0.019 0.000 1.334 311 S CA -0.314 57.905 58.200 0.032 0.000 1.015 311 S CB 0.503 63.710 63.200 0.012 0.000 0.912 311 S HN 0.520 nan 8.310 nan 0.000 0.541 312 V N 1.153 121.066 119.914 -0.001 0.000 3.573 312 V HA 0.201 4.319 4.120 -0.003 0.000 0.270 312 V C 0.802 176.877 176.094 -0.031 0.000 1.221 312 V CA 0.576 62.864 62.300 -0.020 0.000 1.163 312 V CB -1.596 30.215 31.823 -0.019 0.000 0.847 312 V HN 0.884 nan 8.190 nan 0.000 0.468 313 E N 1.097 121.282 120.200 -0.025 0.000 2.415 313 E HA 0.113 4.461 4.350 -0.003 0.000 0.262 313 E C -0.508 176.065 176.600 -0.044 0.000 1.038 313 E CA -0.405 55.977 56.400 -0.029 0.000 0.921 313 E CB 0.499 30.187 29.700 -0.020 0.000 0.950 313 E HN 0.659 nan 8.360 nan 0.000 0.438 314 E N 1.561 121.734 120.200 -0.046 0.000 2.373 314 E HA 0.119 4.467 4.350 -0.003 0.000 0.267 314 E C -0.327 176.243 176.600 -0.049 0.000 1.032 314 E CA 0.229 56.594 56.400 -0.058 0.000 0.889 314 E CB 1.055 30.725 29.700 -0.050 0.000 0.984 314 E HN 0.686 nan 8.360 nan 0.000 0.425 315 T N -0.231 114.287 114.554 -0.060 0.000 2.883 315 T HA 0.562 4.910 4.350 -0.003 0.000 0.296 315 T C -1.056 173.620 174.700 -0.040 0.000 1.117 315 T CA -0.995 61.080 62.100 -0.042 0.000 1.006 315 T CB 1.185 70.031 68.868 -0.037 0.000 1.191 315 T HN 0.218 nan 8.240 nan 0.000 0.508 316 L N 2.191 123.400 121.223 -0.024 0.000 2.343 316 L HA 0.567 4.905 4.340 -0.003 0.000 0.278 316 L C -0.235 176.626 176.870 -0.014 0.000 0.996 316 L CA 0.090 54.918 54.840 -0.020 0.000 0.831 316 L CB 0.613 42.663 42.059 -0.015 0.000 1.232 316 L HN 0.831 nan 8.230 nan 0.000 0.413 317 N N 3.318 122.008 118.700 -0.017 0.000 2.714 317 N HA -0.142 4.596 4.740 -0.003 0.000 0.252 317 N C -2.332 173.176 175.510 -0.005 0.000 1.014 317 N CA 0.771 53.809 53.050 -0.021 0.000 0.735 317 N CB -1.236 37.234 38.487 -0.028 0.000 0.924 317 N HN 0.530 nan 8.380 nan 0.000 0.540 318 P HA 0.075 nan 4.420 nan 0.000 0.269 318 P C 0.433 177.755 177.300 0.036 0.000 1.209 318 P CA 0.111 63.222 63.100 0.020 0.000 0.776 318 P CB 0.868 32.577 31.700 0.015 0.000 0.876 319 K N 0.874 121.303 120.400 0.048 0.000 2.358 319 K HA 0.327 4.645 4.320 -0.003 0.000 0.200 319 K C 0.926 177.583 176.600 0.094 0.000 1.030 319 K CA 0.262 56.589 56.287 0.066 0.000 1.097 319 K CB 0.297 32.835 32.500 0.064 0.000 0.862 319 K HN 0.858 nan 8.250 nan 0.000 0.534 320 G N 2.856 111.713 108.800 0.095 0.000 2.728 320 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.294 320 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.294 320 G C -2.793 172.191 174.900 0.139 0.000 1.342 320 G CA -1.106 44.068 45.100 0.123 0.000 0.866 320 G HN -0.012 nan 8.290 nan 0.000 0.534 321 P HA 0.283 nan 4.420 nan 0.000 0.272 321 P C -1.751 175.674 177.300 0.209 0.000 1.223 321 P CA -0.972 62.209 63.100 0.135 0.000 0.784 321 P CB 0.796 32.549 31.700 0.089 0.000 0.923 322 P HA -0.036 nan 4.420 nan 0.000 0.229 322 P C 0.187 177.563 177.300 0.126 0.000 1.160 322 P CA 0.790 63.986 63.100 0.160 0.000 0.777 322 P CB 0.318 32.063 31.700 0.075 0.000 0.814 323 S N -2.064 113.569 115.700 -0.112 0.000 2.661 323 S HA 0.829 5.297 4.470 -0.003 0.000 0.285 323 S C -0.213 173.814 174.600 -0.955 0.000 1.138 323 S CA -0.196 57.655 58.200 -0.581 0.000 0.855 323 S CB 2.239 65.230 63.200 -0.348 0.000 1.136 323 S HN 0.321 nan 8.310 nan 0.000 0.484 324 G N 0.232 108.108 108.800 -1.540 0.000 2.321 324 G HA2 0.425 4.383 3.960 -0.003 0.000 0.296 324 G HA3 0.425 4.383 3.960 -0.003 0.000 0.296 324 G C -0.754 173.475 174.900 -1.119 0.000 1.287 324 G CA -0.251 44.258 45.100 -0.985 0.000 0.846 324 G HN 0.900 nan 8.290 nan 0.000 0.508 325 K N -1.174 118.982 120.400 -0.407 0.000 2.464 325 K HA 0.401 4.719 4.320 -0.003 0.000 0.206 325 K C -0.610 176.090 176.600 0.166 0.000 1.186 325 K CA 0.004 56.194 56.287 -0.162 0.000 0.990 325 K CB 1.092 33.535 32.500 -0.096 0.000 1.003 325 K HN 0.252 nan 8.250 nan 0.000 0.562 326 D N 0.882 121.451 120.400 0.282 0.000 2.575 326 D HA 0.329 4.967 4.640 -0.003 0.000 0.236 326 D C -0.815 175.698 176.300 0.354 0.000 1.075 326 D CA -0.690 53.450 54.000 0.234 0.000 0.860 326 D CB 1.451 42.261 40.800 0.015 0.000 1.475 326 D HN -0.082 nan 8.370 nan 0.000 0.474 327 R N 0.673 121.244 120.500 0.118 0.000 2.536 327 R HA 0.541 4.879 4.340 -0.003 0.000 0.279 327 R C -0.644 175.822 176.300 0.276 0.000 1.001 327 R CA -0.859 55.260 56.100 0.032 0.000 1.027 327 R CB 1.257 31.252 30.300 -0.508 0.000 1.096 327 R HN 0.240 nan 8.270 nan 0.000 0.502 328 V N 3.204 123.308 119.914 0.318 0.000 2.530 328 V HA 0.149 4.267 4.120 -0.003 0.000 0.282 328 V C 0.575 176.810 176.094 0.235 0.000 1.048 328 V CA -0.159 62.336 62.300 0.324 0.000 0.997 328 V CB 0.730 32.754 31.823 0.334 0.000 0.987 328 V HN 0.670 nan 8.190 nan 0.000 0.477 329 K N 4.528 124.941 120.400 0.021 0.000 2.267 329 K HA 0.803 5.121 4.320 -0.003 0.000 0.246 329 K C -1.128 175.479 176.600 0.011 0.000 0.954 329 K CA -1.192 55.040 56.287 -0.093 0.000 0.824 329 K CB 2.367 34.593 32.500 -0.456 0.000 1.167 329 K HN 0.306 nan 8.250 nan 0.000 0.431 330 K N 0.040 120.399 120.400 -0.069 0.000 2.482 330 K HA 0.441 4.759 4.320 -0.003 0.000 0.257 330 K C 0.189 176.572 176.600 -0.363 0.000 0.969 330 K CA -0.370 55.688 56.287 -0.382 0.000 0.842 330 K CB 1.731 33.266 32.500 -1.608 0.000 1.359 330 K HN 0.975 nan 8.250 nan 0.000 0.441 331 G N 0.139 108.702 108.800 -0.394 0.000 2.213 331 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.226 331 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.226 331 G C 0.563 175.162 174.900 -0.500 0.000 0.992 331 G CA 0.360 45.377 45.100 -0.139 0.000 0.632 331 G HN 1.309 nan 8.290 nan 0.000 0.511 332 G N -0.987 106.899 108.800 -1.525 0.000 2.752 332 G HA2 0.373 4.331 3.960 -0.003 0.000 0.234 332 G HA3 0.373 4.331 3.960 -0.003 0.000 0.234 332 G C 0.238 174.521 174.900 -1.029 0.000 1.367 332 G CA 1.181 45.318 45.100 -1.605 0.000 0.879 332 G HN 2.569 nan 8.290 nan 0.000 0.563 333 S N -2.223 113.127 115.700 -0.583 0.000 2.705 333 S HA 0.653 5.121 4.470 -0.003 0.000 0.280 333 S C 0.794 175.349 174.600 -0.074 0.000 1.174 333 S CA 0.371 58.412 58.200 -0.266 0.000 0.823 333 S CB 0.820 63.891 63.200 -0.216 0.000 1.162 333 S HN 2.209 nan 8.310 nan 0.000 0.487 334 Y N -0.336 119.993 120.300 0.048 0.000 2.446 334 Y HA 0.098 4.646 4.550 -0.003 0.000 0.287 334 Y C 1.767 177.799 175.900 0.220 0.000 1.159 334 Y CA 1.329 59.494 58.100 0.108 0.000 1.297 334 Y CB -0.719 37.826 38.460 0.140 0.000 0.974 334 Y HN 0.466 nan 8.280 nan 0.000 0.557 335 M N -0.031 119.473 119.600 -0.161 0.000 2.509 335 M HA 0.075 4.553 4.480 -0.003 0.000 0.250 335 M C 0.454 176.674 176.300 -0.132 0.000 1.132 335 M CA 0.049 55.311 55.300 -0.063 0.000 1.080 335 M CB 0.198 32.553 32.600 -0.408 0.000 1.408 335 M HN 0.024 nan 8.290 nan 0.000 0.484 336 S N 0.443 116.125 115.700 -0.031 0.000 2.576 336 S HA 0.146 4.614 4.470 -0.003 0.000 0.276 336 S C -0.355 174.349 174.600 0.172 0.000 1.339 336 S CA -0.118 58.101 58.200 0.031 0.000 1.039 336 S CB 0.395 63.690 63.200 0.159 0.000 0.902 336 S HN 0.328 nan 8.310 nan 0.000 0.516 337 H N 0.657 119.774 119.070 0.079 0.000 3.046 337 H HA 0.275 4.829 4.556 -0.003 0.000 0.361 337 H C 0.642 176.115 175.328 0.241 0.000 1.235 337 H CA -0.765 55.376 56.048 0.156 0.000 1.146 337 H CB 1.133 30.870 29.762 -0.041 0.000 1.859 337 H HN 0.537 nan 8.280 nan 0.000 0.548 338 R N 1.243 121.575 120.500 -0.281 0.000 2.139 338 R HA -0.147 4.191 4.340 -0.003 0.000 0.243 338 R C 1.836 178.075 176.300 -0.100 0.000 1.145 338 R CA 2.411 58.335 56.100 -0.292 0.000 0.976 338 R CB -0.414 29.632 30.300 -0.423 0.000 0.866 338 R HN 0.534 nan 8.270 nan 0.000 0.449 339 S N -2.145 113.671 115.700 0.193 0.000 2.489 339 S HA -0.057 4.411 4.470 -0.003 0.000 0.228 339 S C 1.571 176.319 174.600 0.246 0.000 0.995 339 S CA 0.712 59.064 58.200 0.253 0.000 0.934 339 S CB -0.184 63.237 63.200 0.369 0.000 0.771 339 S HN 0.547 nan 8.310 nan 0.000 0.522 340 Y N -0.270 120.061 120.300 0.052 0.000 2.844 340 Y HA 0.433 4.982 4.550 -0.003 0.000 0.256 340 Y C 0.361 176.261 175.900 -0.000 0.000 1.134 340 Y CA -0.464 57.633 58.100 -0.005 0.000 1.209 340 Y CB 0.739 39.121 38.460 -0.130 0.000 1.418 340 Y HN 0.378 nan 8.280 nan 0.000 0.459 341 C N 2.237 121.396 119.300 -0.236 0.000 3.002 341 C HA 0.377 4.835 4.460 -0.003 0.000 0.248 341 C C -0.772 174.241 174.990 0.039 0.000 1.153 341 C CA -0.727 58.176 59.018 -0.192 0.000 1.502 341 C CB -1.875 25.797 27.740 -0.113 0.000 1.805 341 C HN 0.427 nan 8.230 nan 0.000 0.450 342 Y N 4.574 124.791 120.300 -0.139 0.000 2.851 342 Y HA 0.425 4.973 4.550 -0.003 0.000 0.369 342 Y C 1.109 176.807 175.900 -0.337 0.000 1.226 342 Y CA 0.035 57.989 58.100 -0.244 0.000 1.949 342 Y CB -0.374 37.967 38.460 -0.199 0.000 2.059 342 Y HN 0.666 nan 8.280 nan 0.000 0.420 343 R N 1.846 122.203 120.500 -0.238 0.000 2.596 343 R HA 0.049 4.387 4.340 -0.003 0.000 0.369 343 R C -0.282 175.845 176.300 -0.289 0.000 1.042 343 R CA -0.085 55.860 56.100 -0.259 0.000 1.120 343 R CB 0.065 30.360 30.300 -0.007 0.000 1.353 343 R HN 0.519 nan 8.270 nan 0.000 0.564 344 Y N -0.257 119.981 120.300 -0.103 0.000 2.740 344 Y HA 0.390 4.938 4.550 -0.003 0.000 0.356 344 Y C -0.093 175.853 175.900 0.077 0.000 1.101 344 Y CA -0.749 57.322 58.100 -0.049 0.000 1.477 344 Y CB -0.314 38.145 38.460 -0.001 0.000 1.296 344 Y HN -0.292 nan 8.280 nan 0.000 0.507 345 R N -1.007 119.413 120.500 -0.133 0.000 2.711 345 R HA 0.369 4.707 4.340 -0.003 0.000 0.284 345 R C 0.139 176.413 176.300 -0.043 0.000 0.968 345 R CA -0.619 55.399 56.100 -0.137 0.000 0.924 345 R CB 1.157 31.203 30.300 -0.423 0.000 1.162 345 R HN 0.374 nan 8.270 nan 0.000 0.465 346 c N 1.058 119.644 118.600 -0.024 0.000 2.422 346 c HA -0.115 4.453 4.570 -0.003 0.000 0.279 346 c C 2.408 176.580 174.090 0.137 0.000 1.305 346 c CA 1.392 57.800 56.329 0.131 0.000 1.757 346 c CB -0.866 41.670 42.510 0.043 0.000 1.962 346 c HN 0.938 nan 8.230 nan 0.000 0.499 347 A N 0.288 123.103 122.820 -0.008 0.000 2.119 347 A HA 0.462 4.780 4.320 -0.003 0.000 0.216 347 A C 1.365 178.938 177.584 -0.019 0.000 1.152 347 A CA 0.959 52.989 52.037 -0.012 0.000 0.708 347 A CB -0.454 18.494 19.000 -0.087 0.000 0.805 347 A HN 0.550 nan 8.150 nan 0.000 0.460 348 A N 0.605 123.392 122.820 -0.055 0.000 2.386 348 A HA 0.546 4.864 4.320 -0.003 0.000 0.246 348 A C 0.588 178.215 177.584 0.072 0.000 1.089 348 A CA 0.205 52.219 52.037 -0.037 0.000 0.790 348 A CB 0.122 19.053 19.000 -0.114 0.000 1.042 348 A HN 0.789 nan 8.150 nan 0.000 0.497 349 R N -0.480 120.118 120.500 0.164 0.000 2.634 349 R HA 0.691 5.029 4.340 -0.003 0.000 0.263 349 R C -1.000 175.490 176.300 0.315 0.000 1.060 349 R CA -0.275 55.991 56.100 0.277 0.000 0.898 349 R CB 0.945 31.423 30.300 0.297 0.000 1.253 349 R HN 0.786 nan 8.270 nan 0.000 0.461 350 S N 0.271 116.045 115.700 0.123 0.000 2.819 350 S HA 0.557 5.025 4.470 -0.003 0.000 0.299 350 S C -1.845 172.393 174.600 -0.605 0.000 1.192 350 S CA -0.454 57.510 58.200 -0.393 0.000 0.847 350 S CB 1.793 64.631 63.200 -0.603 0.000 1.224 350 S HN 0.784 nan 8.310 nan 0.000 0.537 351 Q N 1.315 120.598 119.800 -0.863 0.000 2.575 351 Q HA 0.590 4.928 4.340 -0.003 0.000 0.290 351 Q C -1.932 173.742 176.000 -0.544 0.000 0.963 351 Q CA -0.667 54.733 55.803 -0.671 0.000 0.783 351 Q CB 0.713 28.839 28.738 -1.020 0.000 1.467 351 Q HN 0.766 nan 8.270 nan 0.000 0.402 352 N N -0.654 117.893 118.700 -0.256 0.000 2.591 352 N HA 0.472 5.210 4.740 -0.003 0.000 0.263 352 N C -1.454 174.108 175.510 0.087 0.000 1.308 352 N CA -0.474 52.499 53.050 -0.129 0.000 0.837 352 N CB 2.010 40.423 38.487 -0.123 0.000 1.548 352 N HN 0.812 nan 8.380 nan 0.000 0.493 353 T N -1.276 113.311 114.554 0.054 0.000 2.940 353 T HA 0.137 4.485 4.350 -0.003 0.000 0.309 353 T C -1.783 172.987 174.700 0.116 0.000 1.056 353 T CA -0.927 61.219 62.100 0.075 0.000 1.137 353 T CB 0.781 69.675 68.868 0.044 0.000 0.976 353 T HN 0.281 nan 8.240 nan 0.000 0.547 354 P HA -0.077 nan 4.420 nan 0.000 0.222 354 P C 0.852 178.162 177.300 0.017 0.000 1.147 354 P CA 1.033 64.015 63.100 -0.198 0.000 0.790 354 P CB -0.054 31.424 31.700 -0.370 0.000 0.780 355 D N -1.566 118.912 120.400 0.130 0.000 2.328 355 D HA 0.019 4.657 4.640 -0.003 0.000 0.226 355 D C 0.210 176.669 176.300 0.265 0.000 1.066 355 D CA -0.055 54.093 54.000 0.246 0.000 0.861 355 D CB -0.599 40.395 40.800 0.323 0.000 0.912 355 D HN -0.066 nan 8.370 nan 0.000 0.521 356 S N -0.103 115.762 115.700 0.275 0.000 2.585 356 S HA 0.503 4.971 4.470 -0.003 0.000 0.273 356 S C 0.156 175.001 174.600 0.408 0.000 1.339 356 S CA -0.453 57.921 58.200 0.290 0.000 1.028 356 S CB 0.947 64.290 63.200 0.239 0.000 0.906 356 S HN 0.500 nan 8.310 nan 0.000 0.528 357 S N -0.077 115.822 115.700 0.333 0.000 2.537 357 S HA 0.878 5.346 4.470 -0.003 0.000 0.270 357 S C -0.946 173.852 174.600 0.331 0.000 1.142 357 S CA -0.714 57.708 58.200 0.369 0.000 0.870 357 S CB 1.632 65.092 63.200 0.433 0.000 1.112 357 S HN 1.166 nan 8.310 nan 0.000 0.466 358 A N 0.986 123.953 122.820 0.245 0.000 2.601 358 A HA 0.784 5.102 4.320 -0.003 0.000 0.291 358 A C 0.457 178.000 177.584 -0.067 0.000 1.075 358 A CA -0.196 51.958 52.037 0.195 0.000 0.671 358 A CB 0.571 19.518 19.000 -0.090 0.000 1.277 358 A HN 1.868 nan 8.150 nan 0.000 0.417 359 S N 0.166 115.968 115.700 0.169 0.000 2.603 359 S HA -0.057 4.411 4.470 -0.003 0.000 0.229 359 S C 0.582 175.397 174.600 0.359 0.000 0.972 359 S CA 1.195 59.464 58.200 0.116 0.000 0.935 359 S CB -0.522 62.990 63.200 0.520 0.000 0.769 359 S HN 1.072 nan 8.310 nan 0.000 0.536 360 N N 0.372 119.283 118.700 0.351 0.000 2.241 360 N HA 0.241 4.979 4.740 -0.003 0.000 0.238 360 N C -0.590 175.087 175.510 0.279 0.000 1.244 360 N CA -0.523 52.716 53.050 0.314 0.000 0.880 360 N CB 0.080 38.715 38.487 0.247 0.000 1.179 360 N HN 0.415 nan 8.380 nan 0.000 0.513 361 L N 0.158 121.479 121.223 0.163 0.000 2.406 361 L HA 0.900 5.238 4.340 -0.003 0.000 0.272 361 L C -0.035 176.912 176.870 0.128 0.000 0.980 361 L CA -0.359 54.527 54.840 0.078 0.000 0.831 361 L CB 1.545 43.510 42.059 -0.157 0.000 1.253 361 L HN 0.179 nan 8.230 nan 0.000 0.406 362 G N 3.147 112.055 108.800 0.179 0.000 3.214 362 G HA2 0.759 4.717 3.960 -0.003 0.000 0.188 362 G HA3 0.759 4.717 3.960 -0.003 0.000 0.188 362 G C -1.217 173.980 174.900 0.494 0.000 1.126 362 G CA 0.008 45.289 45.100 0.302 0.000 0.796 362 G HN 0.908 nan 8.290 nan 0.000 0.631 363 F N -1.526 118.529 119.950 0.174 0.000 2.878 363 F HA 0.763 5.288 4.527 -0.003 0.000 0.322 363 F C -1.027 174.886 175.800 0.189 0.000 1.154 363 F CA -1.415 56.724 58.000 0.232 0.000 0.896 363 F CB 1.160 40.331 39.000 0.285 0.000 1.313 363 F HN 0.809 nan 8.300 nan 0.000 0.451 364 R N 0.939 121.618 120.500 0.298 0.000 2.808 364 R HA 0.910 5.248 4.340 -0.003 0.000 0.272 364 R C -1.788 174.740 176.300 0.379 0.000 0.995 364 R CA -0.726 55.480 56.100 0.177 0.000 0.917 364 R CB 1.567 31.977 30.300 0.182 0.000 1.217 364 R HN 0.881 nan 8.270 nan 0.000 0.471 365 c N 0.460 119.248 118.600 0.314 0.000 2.345 365 c HA 0.976 5.544 4.570 -0.003 0.000 0.370 365 c C 0.259 174.511 174.090 0.271 0.000 1.209 365 c CA -0.113 56.410 56.329 0.324 0.000 2.133 365 c CB 1.319 44.024 42.510 0.326 0.000 2.293 365 c HN 0.951 nan 8.230 nan 0.000 0.544 366 A N 0.153 123.129 122.820 0.261 0.000 2.530 366 A HA 1.024 5.342 4.320 -0.003 0.000 0.288 366 A C -1.070 176.663 177.584 0.249 0.000 1.172 366 A CA -0.134 52.087 52.037 0.306 0.000 0.733 366 A CB 1.273 20.512 19.000 0.397 0.000 1.320 366 A HN 1.878 nan 8.150 nan 0.000 0.419 367 A N -0.582 122.428 122.820 0.316 0.000 2.589 367 A HA 0.600 4.918 4.320 -0.003 0.000 0.296 367 A C -0.375 177.401 177.584 0.321 0.000 1.062 367 A CA -0.272 51.903 52.037 0.229 0.000 0.686 367 A CB 0.643 19.721 19.000 0.131 0.000 1.282 367 A HN 0.632 nan 8.150 nan 0.000 0.404 368 D N 0.307 120.838 120.400 0.217 0.000 2.149 368 D HA -0.001 4.637 4.640 -0.003 0.000 0.201 368 D C 0.489 176.963 176.300 0.289 0.000 0.972 368 D CA 1.331 55.471 54.000 0.232 0.000 0.835 368 D CB 0.307 41.183 40.800 0.127 0.000 0.966 368 D HN 0.527 nan 8.370 nan 0.000 0.476 369 R N -0.518 120.094 120.500 0.186 0.000 2.888 369 R HA 0.503 4.841 4.340 -0.003 0.000 0.264 369 R C -0.595 175.600 176.300 -0.175 0.000 1.045 369 R CA -0.854 55.299 56.100 0.088 0.000 0.962 369 R CB 1.705 32.027 30.300 0.037 0.000 1.210 369 R HN -0.142 nan 8.270 nan 0.000 0.479 370 L N 3.454 124.397 121.223 -0.466 0.000 2.499 370 L HA 0.175 4.513 4.340 -0.003 0.000 0.273 370 L C -1.399 175.331 176.870 -0.234 0.000 1.195 370 L CA -1.098 53.450 54.840 -0.487 0.000 0.882 370 L CB -0.133 41.626 42.059 -0.500 0.000 1.133 370 L HN 0.440 nan 8.230 nan 0.000 0.483 371 P HA 0.000 nan 4.420 nan 0.000 0.216 371 P CA 0.000 63.015 63.100 -0.142 0.000 0.800 371 P CB 0.000 31.618 31.700 -0.136 0.000 0.726