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 2vxm_1_B DATA FIRST_RESID 82 DATA SEQUENCE KLKLSDWFNP FKRPEVVTMT KWKAPVVWEG TYNRAVLDNY YAKQKITVGL DATA SEQUENCE TVFAVGRYIE HYLEEFLTSA NKHFMVGHPV IFYIMVDDVS RMPLIELGPL DATA SEQUENCE RSFKVFKIKP EXXXXXISMM RMKTIGEHIV AHIQHEVDFL FCMDVDQVFQ DATA SEQUENCE DKFGVETLGE SVAQLQAWWY KADPNDFTYE RRKESAAYIP FGEGDFYYRA DATA SEQUENCE AIFGGTPTQV LNITQECFKG ILKDKKNDIE AQWHDESHLN KYFLLNKPTK DATA SEQUENCE ILSPEYC 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 82 K HA 0.000 nan 4.320 nan 0.000 0.191 82 K C 0.000 176.615 176.600 0.025 0.000 0.988 82 K CA 0.000 56.326 56.287 0.065 0.000 0.838 82 K CB 0.000 32.567 32.500 0.112 0.000 1.064 83 L N 3.552 124.754 121.223 -0.035 0.000 2.388 83 L HA 0.474 4.815 4.340 0.002 0.000 0.267 83 L C -1.298 175.551 176.870 -0.035 0.000 0.995 83 L CA -0.260 54.478 54.840 -0.170 0.000 0.864 83 L CB 1.297 42.972 42.059 -0.639 0.000 1.216 83 L HN 0.035 nan 8.230 nan 0.000 0.430 84 K N 3.310 123.719 120.400 0.015 0.000 2.237 84 K HA 0.142 4.463 4.320 0.002 0.000 0.270 84 K C 0.888 177.544 176.600 0.093 0.000 1.015 84 K CA -0.526 55.793 56.287 0.053 0.000 0.949 84 K CB 1.459 33.975 32.500 0.026 0.000 0.976 84 K HN 0.581 nan 8.250 nan 0.000 0.472 85 L N 2.660 123.926 121.223 0.072 0.000 2.013 85 L HA -0.263 4.078 4.340 0.002 0.000 0.212 85 L C 1.771 178.469 176.870 -0.288 0.000 1.073 85 L CA 2.047 56.856 54.840 -0.051 0.000 0.753 85 L CB -0.568 41.489 42.059 -0.003 0.000 0.890 85 L HN 0.733 nan 8.230 nan 0.000 0.432 86 S N -0.741 114.884 115.700 -0.126 0.000 2.440 86 S HA -0.187 4.284 4.470 0.002 0.000 0.238 86 S C 1.592 176.129 174.600 -0.105 0.000 1.010 86 S CA 1.181 59.310 58.200 -0.120 0.000 0.972 86 S CB -0.673 62.498 63.200 -0.050 0.000 0.774 86 S HN 0.560 nan 8.310 nan 0.000 0.501 87 D N 0.831 121.202 120.400 -0.049 0.000 2.144 87 D HA -0.053 4.588 4.640 0.002 0.000 0.200 87 D C 1.570 177.945 176.300 0.125 0.000 0.978 87 D CA 1.076 55.104 54.000 0.047 0.000 0.833 87 D CB -0.028 40.831 40.800 0.098 0.000 0.961 87 D HN 0.800 nan 8.370 nan 0.000 0.470 88 W N -1.134 120.206 121.300 0.067 0.000 2.725 88 W HA 0.304 4.965 4.660 0.002 0.000 0.336 88 W C -0.441 176.226 176.519 0.247 0.000 1.012 88 W CA -0.504 56.914 57.345 0.121 0.000 1.566 88 W CB -0.107 29.408 29.460 0.091 0.000 1.068 88 W HN -0.288 nan 8.180 nan 0.000 0.546 89 F N 3.709 123.175 119.950 -0.806 0.000 2.529 89 F HA 0.513 5.042 4.527 0.002 0.000 0.320 89 F C -1.079 174.494 175.800 -0.378 0.000 1.118 89 F CA -1.720 55.827 58.000 -0.755 0.000 0.915 89 F CB 1.413 39.417 39.000 -1.660 0.000 1.161 89 F HN -0.191 nan 8.300 nan 0.000 0.445 90 N N 7.948 126.200 118.700 -0.747 0.000 2.623 90 N HA 0.334 5.075 4.740 0.002 0.000 0.256 90 N C -2.438 172.616 175.510 -0.760 0.000 1.045 90 N CA -1.965 50.748 53.050 -0.561 0.000 0.863 90 N CB 2.236 40.596 38.487 -0.210 0.000 1.182 90 N HN 0.245 nan 8.380 nan 0.000 0.523 91 P HA -0.038 nan 4.420 nan 0.000 0.216 91 P C 0.854 177.825 177.300 -0.549 0.000 1.150 91 P CA 1.122 63.722 63.100 -0.834 0.000 0.837 91 P CB -0.014 31.182 31.700 -0.840 0.000 0.786 92 F N -0.089 119.688 119.950 -0.289 0.000 2.641 92 F HA -0.041 4.487 4.527 0.002 0.000 0.298 92 F C 1.946 177.646 175.800 -0.168 0.000 1.146 92 F CA 0.978 58.863 58.000 -0.192 0.000 1.464 92 F CB -0.894 38.011 39.000 -0.160 0.000 1.101 92 F HN -0.096 nan 8.300 nan 0.000 0.585 93 K N -0.149 120.222 120.400 -0.048 0.000 2.296 93 K HA 0.040 4.361 4.320 0.002 0.000 0.200 93 K C 0.524 177.082 176.600 -0.071 0.000 1.048 93 K CA 0.592 56.849 56.287 -0.051 0.000 0.966 93 K CB 0.191 32.650 32.500 -0.068 0.000 0.754 93 K HN -0.042 nan 8.250 nan 0.000 0.466 94 R N 1.072 121.499 120.500 -0.121 0.000 2.564 94 R HA 0.136 4.478 4.340 0.002 0.000 0.282 94 R C -2.405 173.767 176.300 -0.213 0.000 1.573 94 R CA -1.527 54.473 56.100 -0.166 0.000 1.588 94 R CB 0.866 31.039 30.300 -0.212 0.000 1.154 94 R HN 0.045 nan 8.270 nan 0.000 0.606 95 P HA -0.001 nan 4.420 nan 0.000 0.258 95 P C -0.300 176.931 177.300 -0.114 0.000 1.319 95 P CA 0.528 63.555 63.100 -0.122 0.000 0.785 95 P CB 0.456 32.126 31.700 -0.050 0.000 1.252 96 E N -1.046 119.056 120.200 -0.163 0.000 2.514 96 E HA 0.100 4.451 4.350 0.002 0.000 0.215 96 E C 0.912 177.470 176.600 -0.071 0.000 0.946 96 E CA -0.153 56.195 56.400 -0.086 0.000 1.038 96 E CB 0.017 29.677 29.700 -0.066 0.000 1.069 96 E HN 0.133 nan 8.360 nan 0.000 0.503 97 V N -1.942 117.696 119.914 -0.460 0.000 2.960 97 V HA 0.532 4.653 4.120 0.002 0.000 0.315 97 V C 0.328 176.012 176.094 -0.683 0.000 1.087 97 V CA -1.516 60.147 62.300 -1.060 0.000 0.982 97 V CB 1.909 32.443 31.823 -2.149 0.000 1.039 97 V HN -0.131 nan 8.190 nan 0.000 0.437 98 V N 3.269 122.762 119.914 -0.701 0.000 2.509 98 V HA 0.203 4.324 4.120 0.002 0.000 0.297 98 V C 1.501 177.566 176.094 -0.048 0.000 1.014 98 V CA 1.322 63.557 62.300 -0.109 0.000 1.127 98 V CB 0.418 32.348 31.823 0.178 0.000 0.925 98 V HN 1.246 nan 8.190 nan 0.000 0.480 99 T N 1.167 115.710 114.554 -0.018 0.000 3.058 99 T HA 0.393 4.744 4.350 0.002 0.000 0.278 99 T C 0.103 174.858 174.700 0.092 0.000 0.974 99 T CA -0.251 61.913 62.100 0.107 0.000 0.893 99 T CB 0.394 69.267 68.868 0.008 0.000 1.138 99 T HN 0.331 nan 8.240 nan 0.000 0.529 100 M N 3.625 123.211 119.600 -0.024 0.000 2.210 100 M HA 0.294 4.775 4.480 0.002 0.000 0.235 100 M C -0.249 175.946 176.300 -0.175 0.000 0.974 100 M CA -0.516 54.733 55.300 -0.086 0.000 1.043 100 M CB 1.251 33.808 32.600 -0.072 0.000 2.331 100 M HN 0.390 nan 8.290 nan 0.000 0.452 101 T N -0.465 113.861 114.554 -0.380 0.000 2.855 101 T HA 0.120 4.471 4.350 0.002 0.000 0.322 101 T C 1.272 175.660 174.700 -0.520 0.000 1.088 101 T CA -0.014 61.686 62.100 -0.667 0.000 1.104 101 T CB 0.884 68.653 68.868 -1.833 0.000 0.996 101 T HN 0.810 nan 8.240 nan 0.000 0.549 102 K N 0.438 120.651 120.400 -0.311 0.000 2.360 102 K HA -0.092 4.229 4.320 0.002 0.000 0.201 102 K C 1.265 177.918 176.600 0.088 0.000 1.046 102 K CA 1.078 57.349 56.287 -0.026 0.000 0.945 102 K CB -0.429 32.142 32.500 0.118 0.000 0.750 102 K HN 0.926 nan 8.250 nan 0.000 0.464 103 W N 1.414 122.785 121.300 0.118 0.000 3.438 103 W HA 0.373 5.034 4.660 0.002 0.000 0.322 103 W C -0.420 176.147 176.519 0.081 0.000 1.261 103 W CA -0.797 56.603 57.345 0.093 0.000 1.788 103 W CB 0.441 29.962 29.460 0.101 0.000 1.065 103 W HN -0.089 nan 8.180 nan 0.000 0.715 104 K N -1.294 119.079 120.400 -0.045 0.000 3.509 104 K HA -0.215 4.106 4.320 0.002 0.000 0.302 104 K C 0.303 176.866 176.600 -0.062 0.000 1.355 104 K CA 1.264 57.537 56.287 -0.023 0.000 0.953 104 K CB -2.289 30.259 32.500 0.079 0.000 1.321 104 K HN 0.453 nan 8.250 nan 0.000 0.461 105 A N 2.335 125.018 122.820 -0.229 0.000 2.331 105 A HA 0.557 4.878 4.320 0.002 0.000 0.283 105 A C -2.036 175.435 177.584 -0.187 0.000 1.142 105 A CA -1.115 50.846 52.037 -0.126 0.000 0.812 105 A CB 0.437 19.447 19.000 0.017 0.000 1.074 105 A HN -0.037 nan 8.150 nan 0.000 0.497 106 P HA 0.280 nan 4.420 nan 0.000 0.278 106 P C -0.790 176.355 177.300 -0.258 0.000 1.238 106 P CA -0.169 62.793 63.100 -0.230 0.000 0.794 106 P CB 1.307 32.655 31.700 -0.587 0.000 0.955 107 V N 3.819 123.647 119.914 -0.144 0.000 2.275 107 V HA 0.066 4.187 4.120 0.002 0.000 0.272 107 V C 0.421 176.498 176.094 -0.028 0.000 1.028 107 V CA -0.744 61.463 62.300 -0.155 0.000 0.810 107 V CB 1.374 33.140 31.823 -0.095 0.000 1.043 107 V HN 0.259 nan 8.190 nan 0.000 0.453 108 V N 4.899 124.684 119.914 -0.214 0.000 2.393 108 V HA 0.077 4.198 4.120 0.002 0.000 0.257 108 V C -0.117 176.004 176.094 0.046 0.000 1.040 108 V CA -0.084 62.186 62.300 -0.050 0.000 1.097 108 V CB -0.884 30.787 31.823 -0.253 0.000 1.101 108 V HN 0.770 nan 8.190 nan 0.000 0.479 109 W N 2.247 123.698 121.300 0.251 0.000 2.448 109 W HA 0.527 5.189 4.660 0.003 0.000 0.339 109 W C 0.555 177.301 176.519 0.379 0.000 1.124 109 W CA -0.881 56.606 57.345 0.237 0.000 1.262 109 W CB 0.721 30.233 29.460 0.087 0.000 1.251 109 W HN 0.389 nan 8.180 nan 0.000 0.597 110 E N 0.575 121.119 120.200 0.572 0.000 2.465 110 E HA 0.323 4.674 4.350 0.002 0.000 0.260 110 E C 1.006 177.765 176.600 0.265 0.000 0.980 110 E CA 2.192 58.885 56.400 0.489 0.000 0.927 110 E CB 0.304 30.161 29.700 0.262 0.000 0.934 110 E HN 0.643 nan 8.360 nan 0.000 0.459 111 G N 2.208 111.026 108.800 0.030 0.000 2.201 111 G HA2 -0.302 3.659 3.960 0.002 0.000 0.212 111 G HA3 -0.302 3.659 3.960 0.002 0.000 0.212 111 G C 0.979 175.852 174.900 -0.046 0.000 0.994 111 G CA 0.582 45.655 45.100 -0.045 0.000 0.644 111 G HN 0.659 nan 8.290 nan 0.000 0.508 112 T N -1.770 112.834 114.554 0.083 0.000 3.034 112 T HA 0.419 4.770 4.350 0.002 0.000 0.248 112 T C 1.122 175.958 174.700 0.226 0.000 1.040 112 T CA 0.958 63.128 62.100 0.117 0.000 1.107 112 T CB -0.070 68.985 68.868 0.311 0.000 0.932 112 T HN 1.140 nan 8.240 nan 0.000 0.474 113 Y N 1.076 121.595 120.300 0.364 0.000 2.320 113 Y HA 0.681 5.233 4.550 0.002 0.000 0.324 113 Y C 0.172 176.256 175.900 0.306 0.000 1.190 113 Y CA -1.781 56.587 58.100 0.448 0.000 1.215 113 Y CB 0.536 39.287 38.460 0.484 0.000 1.221 113 Y HN -0.097 nan 8.280 nan 0.000 0.486 114 N N 3.740 122.689 118.700 0.414 0.000 3.112 114 N HA 0.103 4.844 4.740 0.002 0.000 0.270 114 N C 1.000 176.716 175.510 0.342 0.000 1.385 114 N CA -0.264 52.941 53.050 0.257 0.000 0.986 114 N CB 0.102 38.715 38.487 0.210 0.000 1.261 114 N HN 1.009 nan 8.380 nan 0.000 0.495 115 R N 1.848 122.593 120.500 0.409 0.000 2.159 115 R HA -0.285 4.056 4.340 0.002 0.000 0.252 115 R C 1.640 178.092 176.300 0.253 0.000 1.144 115 R CA 2.413 58.729 56.100 0.360 0.000 0.961 115 R CB -0.245 30.279 30.300 0.373 0.000 0.877 115 R HN 0.457 nan 8.270 nan 0.000 0.444 116 A N 0.027 122.969 122.820 0.203 0.000 1.927 116 A HA -0.179 4.143 4.320 0.002 0.000 0.220 116 A C 2.307 179.994 177.584 0.171 0.000 1.185 116 A CA 2.059 54.194 52.037 0.163 0.000 0.639 116 A CB -0.665 18.408 19.000 0.122 0.000 0.820 116 A HN 0.288 nan 8.150 nan 0.000 0.451 117 V N -0.120 119.906 119.914 0.187 0.000 2.626 117 V HA -0.188 3.933 4.120 0.002 0.000 0.252 117 V C 2.387 178.595 176.094 0.189 0.000 1.067 117 V CA 1.655 64.063 62.300 0.181 0.000 1.081 117 V CB -0.581 31.363 31.823 0.200 0.000 0.686 117 V HN 0.558 nan 8.190 nan 0.000 0.468 118 L N -0.731 120.615 121.223 0.206 0.000 2.209 118 L HA -0.027 4.314 4.340 0.002 0.000 0.207 118 L C 2.248 179.315 176.870 0.329 0.000 1.094 118 L CA 0.910 55.869 54.840 0.197 0.000 0.790 118 L CB -0.593 41.549 42.059 0.139 0.000 0.932 118 L HN 0.317 nan 8.230 nan 0.000 0.447 119 D N 0.338 120.924 120.400 0.309 0.000 2.097 119 D HA -0.197 4.445 4.640 0.002 0.000 0.195 119 D C 1.805 178.278 176.300 0.288 0.000 0.989 119 D CA 1.408 55.633 54.000 0.374 0.000 0.827 119 D CB -0.170 40.792 40.800 0.270 0.000 0.966 119 D HN 0.274 nan 8.370 nan 0.000 0.456 120 N N -0.205 118.614 118.700 0.200 0.000 2.058 120 N HA -0.248 4.493 4.740 0.002 0.000 0.191 120 N C 1.935 177.527 175.510 0.137 0.000 1.037 120 N CA 1.110 54.247 53.050 0.145 0.000 0.848 120 N CB -0.445 38.118 38.487 0.127 0.000 1.021 120 N HN 0.121 nan 8.380 nan 0.000 0.422 121 Y N -0.284 120.019 120.300 0.006 0.000 2.207 121 Y HA -0.227 4.324 4.550 0.002 0.000 0.287 121 Y C 1.530 177.349 175.900 -0.134 0.000 1.156 121 Y CA 1.719 59.755 58.100 -0.107 0.000 1.182 121 Y CB -0.568 37.746 38.460 -0.242 0.000 0.979 121 Y HN 0.287 nan 8.280 nan 0.000 0.521 122 Y N -0.964 119.311 120.300 -0.043 0.000 2.365 122 Y HA 0.005 4.557 4.550 0.003 0.000 0.293 122 Y C 2.569 178.455 175.900 -0.022 0.000 1.119 122 Y CA 0.386 58.420 58.100 -0.111 0.000 1.203 122 Y CB -0.341 38.110 38.460 -0.015 0.000 1.026 122 Y HN 0.217 nan 8.280 nan 0.000 0.549 123 A N 0.907 123.851 122.820 0.206 0.000 1.865 123 A HA -0.249 4.072 4.320 0.002 0.000 0.217 123 A C 2.041 179.648 177.584 0.040 0.000 1.191 123 A CA 1.977 54.089 52.037 0.125 0.000 0.623 123 A CB -0.528 18.518 19.000 0.076 0.000 0.826 123 A HN 0.397 nan 8.150 nan 0.000 0.444 124 K N -0.624 119.768 120.400 -0.013 0.000 2.218 124 K HA -0.209 4.112 4.320 0.002 0.000 0.205 124 K C 1.951 178.509 176.600 -0.069 0.000 1.046 124 K CA 1.559 57.818 56.287 -0.046 0.000 0.933 124 K CB -0.133 32.326 32.500 -0.069 0.000 0.728 124 K HN 0.632 nan 8.250 nan 0.000 0.454 125 Q N 1.369 121.109 119.800 -0.101 0.000 2.365 125 Q HA 0.005 4.346 4.340 0.002 0.000 0.203 125 Q C -0.870 175.126 176.000 -0.007 0.000 0.929 125 Q CA 0.036 55.789 55.803 -0.082 0.000 0.948 125 Q CB 0.002 28.654 28.738 -0.143 0.000 1.043 125 Q HN 0.055 nan 8.270 nan 0.000 0.505 126 K N 0.910 121.317 120.400 0.012 0.000 3.777 126 K HA -0.214 4.107 4.320 0.002 0.000 0.276 126 K C -0.190 176.420 176.600 0.017 0.000 0.877 126 K CA 0.607 56.905 56.287 0.018 0.000 0.724 126 K CB -2.028 30.472 32.500 0.001 0.000 1.589 126 K HN 0.471 nan 8.250 nan 0.000 0.444 127 I N -3.167 117.428 120.570 0.042 0.000 2.924 127 I HA 0.566 4.737 4.170 0.002 0.000 0.316 127 I C 0.006 176.129 176.117 0.010 0.000 1.014 127 I CA -0.689 60.615 61.300 0.007 0.000 1.106 127 I CB 2.107 40.109 38.000 0.004 0.000 1.311 127 I HN -0.020 nan 8.210 nan 0.000 0.502 128 T N 2.330 116.878 114.554 -0.011 0.000 3.032 128 T HA 0.482 4.833 4.350 0.002 0.000 0.312 128 T C -0.722 173.999 174.700 0.035 0.000 1.078 128 T CA -0.454 61.651 62.100 0.007 0.000 1.028 128 T CB 1.869 70.746 68.868 0.015 0.000 1.091 128 T HN 0.449 nan 8.240 nan 0.000 0.457 129 V N 2.319 122.256 119.914 0.038 0.000 2.435 129 V HA 0.827 4.948 4.120 0.002 0.000 0.290 129 V C 0.760 176.976 176.094 0.203 0.000 1.030 129 V CA -0.509 61.868 62.300 0.129 0.000 0.881 129 V CB 1.737 33.566 31.823 0.011 0.000 0.983 129 V HN 1.060 nan 8.190 nan 0.000 0.445 130 G N 2.889 111.885 108.800 0.327 0.000 2.471 130 G HA2 0.701 4.662 3.960 0.002 0.000 0.332 130 G HA3 0.701 4.662 3.960 0.002 0.000 0.332 130 G C -1.533 173.656 174.900 0.482 0.000 1.176 130 G CA -0.575 44.778 45.100 0.422 0.000 0.949 130 G HN 0.625 nan 8.290 nan 0.000 0.488 131 L N 0.977 122.480 121.223 0.465 0.000 2.573 131 L HA 0.407 4.748 4.340 0.002 0.000 0.260 131 L C 0.082 177.182 176.870 0.383 0.000 0.997 131 L CA -0.377 54.681 54.840 0.364 0.000 0.890 131 L CB 1.492 43.660 42.059 0.181 0.000 1.179 131 L HN 0.559 nan 8.230 nan 0.000 0.439 132 T N 1.703 116.422 114.554 0.275 0.000 2.749 132 T HA 0.553 4.904 4.350 0.002 0.000 0.295 132 T C -0.255 174.493 174.700 0.081 0.000 0.936 132 T CA -0.499 61.706 62.100 0.176 0.000 1.060 132 T CB 1.511 70.443 68.868 0.106 0.000 0.904 132 T HN 0.384 nan 8.240 nan 0.000 0.500 133 V N 4.645 124.533 119.914 -0.043 0.000 2.531 133 V HA 0.679 4.800 4.120 0.002 0.000 0.301 133 V C -1.484 174.466 176.094 -0.239 0.000 1.034 133 V CA -1.042 61.158 62.300 -0.166 0.000 0.865 133 V CB 1.045 32.607 31.823 -0.435 0.000 0.995 133 V HN 0.812 nan 8.190 nan 0.000 0.424 134 F N 4.301 124.159 119.950 -0.153 0.000 2.440 134 F HA 0.908 5.433 4.527 -0.004 0.000 0.328 134 F C 0.537 176.266 175.800 -0.120 0.000 1.070 134 F CA -0.150 57.795 58.000 -0.092 0.000 1.011 134 F CB 2.077 41.043 39.000 -0.057 0.000 1.226 134 F HN 0.686 nan 8.300 nan 0.000 0.491 135 A N 1.103 123.985 122.820 0.102 0.000 2.491 135 A HA 0.636 4.957 4.320 0.002 0.000 0.293 135 A C -0.906 176.712 177.584 0.058 0.000 1.047 135 A CA -0.309 51.747 52.037 0.032 0.000 0.735 135 A CB 1.536 20.535 19.000 -0.002 0.000 1.281 135 A HN 0.683 nan 8.150 nan 0.000 0.398 136 V N 2.133 122.070 119.914 0.038 0.000 3.193 136 V HA 0.347 4.468 4.120 0.002 0.000 0.237 136 V C 1.406 177.508 176.094 0.013 0.000 1.447 136 V CA 1.512 63.835 62.300 0.038 0.000 1.227 136 V CB 0.185 32.038 31.823 0.049 0.000 1.040 136 V HN 1.331 nan 8.190 nan 0.000 0.458 137 G N -0.056 108.744 108.800 -0.000 0.000 2.529 137 G HA2 0.092 4.053 3.960 0.002 0.000 0.277 137 G HA3 0.092 4.053 3.960 0.002 0.000 0.277 137 G C 0.747 175.609 174.900 -0.063 0.000 1.383 137 G CA 0.589 45.674 45.100 -0.025 0.000 1.050 137 G HN 0.328 nan 8.290 nan 0.000 0.526 138 R N -1.266 119.127 120.500 -0.178 0.000 2.070 138 R HA -0.081 4.260 4.340 0.002 0.000 0.233 138 R C 1.633 177.715 176.300 -0.364 0.000 1.137 138 R CA 1.629 57.507 56.100 -0.369 0.000 0.945 138 R CB -0.963 28.916 30.300 -0.702 0.000 0.845 138 R HN 0.523 nan 8.270 nan 0.000 0.430 139 Y N 0.066 120.440 120.300 0.123 0.000 2.547 139 Y HA 0.300 4.863 4.550 0.022 0.000 0.325 139 Y C 1.513 177.558 175.900 0.242 0.000 1.165 139 Y CA 0.067 58.263 58.100 0.160 0.000 1.300 139 Y CB -0.934 37.625 38.460 0.165 0.000 1.126 139 Y HN 0.123 nan 8.280 nan 0.000 0.513 140 I N 0.072 120.783 120.570 0.236 0.000 3.441 140 I HA -0.043 4.128 4.170 0.002 0.000 0.316 140 I C 1.602 177.821 176.117 0.170 0.000 1.214 140 I CA 1.807 63.230 61.300 0.206 0.000 1.226 140 I CB -1.026 37.027 38.000 0.088 0.000 0.993 140 I HN 0.361 nan 8.210 nan 0.000 0.563 141 E N -1.464 118.852 120.200 0.194 0.000 2.453 141 E HA -0.037 4.314 4.350 0.002 0.000 0.211 141 E C 1.940 178.608 176.600 0.112 0.000 0.897 141 E CA 0.393 56.864 56.400 0.117 0.000 1.063 141 E CB -0.392 29.365 29.700 0.095 0.000 1.080 141 E HN 0.727 nan 8.360 nan 0.000 0.512 142 H N -0.702 118.407 119.070 0.065 0.000 2.415 142 H HA -0.028 4.528 4.556 -0.000 0.000 0.297 142 H C 0.888 176.175 175.328 -0.068 0.000 1.048 142 H CA 1.316 57.330 56.048 -0.057 0.000 1.365 142 H CB 0.123 29.776 29.762 -0.182 0.000 1.421 142 H HN 0.259 nan 8.280 nan 0.000 0.533 143 Y N 0.066 120.373 120.300 0.012 0.000 2.220 143 Y HA -0.126 4.423 4.550 -0.001 0.000 0.291 143 Y C 2.647 178.532 175.900 -0.025 0.000 1.129 143 Y CA 0.505 58.590 58.100 -0.024 0.000 1.161 143 Y CB -0.229 38.267 38.460 0.059 0.000 0.997 143 Y HN 0.124 nan 8.280 nan 0.000 0.522 144 L N 0.296 121.611 121.223 0.153 0.000 2.131 144 L HA -0.173 4.168 4.340 0.002 0.000 0.210 144 L C 2.316 179.195 176.870 0.015 0.000 1.092 144 L CA 1.674 56.565 54.840 0.084 0.000 0.759 144 L CB -0.576 41.496 42.059 0.022 0.000 0.903 144 L HN 0.228 nan 8.230 nan 0.000 0.435 145 E N -0.567 119.601 120.200 -0.054 0.000 2.046 145 E HA -0.196 4.155 4.350 0.002 0.000 0.190 145 E C 1.940 178.461 176.600 -0.132 0.000 0.982 145 E CA 1.190 57.523 56.400 -0.112 0.000 0.800 145 E CB 0.182 29.807 29.700 -0.125 0.000 0.756 145 E HN 0.605 nan 8.360 nan 0.000 0.449 146 E N -0.095 120.009 120.200 -0.160 0.000 2.016 146 E HA -0.158 4.193 4.350 0.002 0.000 0.190 146 E C 2.010 178.597 176.600 -0.022 0.000 0.985 146 E CA 0.907 57.233 56.400 -0.123 0.000 0.802 146 E CB -0.369 29.222 29.700 -0.183 0.000 0.762 146 E HN 0.173 nan 8.360 nan 0.000 0.448 147 F N 2.108 122.017 119.950 -0.068 0.000 2.043 147 F HA -0.287 4.242 4.527 0.004 0.000 0.297 147 F C 2.042 177.763 175.800 -0.131 0.000 1.118 147 F CA 1.628 59.614 58.000 -0.025 0.000 1.202 147 F CB -0.452 38.538 39.000 -0.016 0.000 0.965 147 F HN -0.079 nan 8.300 nan 0.000 0.482 148 L N 0.059 121.070 121.223 -0.353 0.000 2.042 148 L HA -0.255 4.086 4.340 0.002 0.000 0.210 148 L C 2.736 179.276 176.870 -0.550 0.000 1.076 148 L CA 2.092 56.551 54.840 -0.636 0.000 0.749 148 L CB -1.265 40.545 42.059 -0.416 0.000 0.893 148 L HN 0.489 nan 8.230 nan 0.000 0.432 149 T N -3.350 111.004 114.554 -0.333 0.000 2.904 149 T HA -0.139 4.212 4.350 0.002 0.000 0.267 149 T C 2.065 176.598 174.700 -0.278 0.000 1.059 149 T CA 1.243 63.188 62.100 -0.260 0.000 1.137 149 T CB -0.353 68.413 68.868 -0.171 0.000 0.879 149 T HN 0.457 nan 8.240 nan 0.000 0.467 150 S N 2.079 117.621 115.700 -0.263 0.000 2.371 150 S HA 0.204 4.675 4.470 0.002 0.000 0.224 150 S C 2.522 176.890 174.600 -0.386 0.000 1.029 150 S CA 0.755 58.834 58.200 -0.202 0.000 0.978 150 S CB -1.011 62.211 63.200 0.037 0.000 0.833 150 S HN 0.740 nan 8.310 nan 0.000 0.466 151 A N 2.775 125.192 122.820 -0.671 0.000 1.902 151 A HA -0.128 4.193 4.320 0.002 0.000 0.217 151 A C 2.106 179.403 177.584 -0.479 0.000 1.181 151 A CA 1.898 53.303 52.037 -1.052 0.000 0.623 151 A CB -1.321 16.855 19.000 -1.373 0.000 0.818 151 A HN 0.677 nan 8.150 nan 0.000 0.443 152 N N -0.659 117.820 118.700 -0.369 0.000 2.309 152 N HA -0.168 4.573 4.740 0.002 0.000 0.182 152 N C 1.570 177.003 175.510 -0.129 0.000 1.018 152 N CA 1.737 54.728 53.050 -0.097 0.000 0.876 152 N CB -0.139 38.273 38.487 -0.125 0.000 0.972 152 N HN 0.350 nan 8.380 nan 0.000 0.434 153 K N -0.555 119.681 120.400 -0.273 0.000 2.076 153 K HA -0.007 4.314 4.320 0.002 0.000 0.204 153 K C 1.197 177.581 176.600 -0.360 0.000 1.051 153 K CA 1.495 57.563 56.287 -0.365 0.000 0.949 153 K CB -0.102 32.055 32.500 -0.571 0.000 0.726 153 K HN 0.362 nan 8.250 nan 0.000 0.443 154 H N -2.079 116.946 119.070 -0.074 0.000 2.788 154 H HA 0.135 4.692 4.556 0.001 0.000 0.262 154 H C -0.369 174.980 175.328 0.034 0.000 0.968 154 H CA -0.350 55.707 56.048 0.014 0.000 1.218 154 H CB -0.186 29.655 29.762 0.131 0.000 1.443 154 H HN 0.037 nan 8.280 nan 0.000 0.478 155 F N 4.106 123.896 119.950 -0.267 0.000 2.557 155 F HA 0.021 4.551 4.527 0.004 0.000 0.384 155 F C 0.945 176.728 175.800 -0.028 0.000 1.057 155 F CA -0.467 57.393 58.000 -0.233 0.000 1.169 155 F CB 0.232 38.957 39.000 -0.457 0.000 1.070 155 F HN 0.065 nan 8.300 nan 0.000 0.554 156 M N 4.661 124.032 119.600 -0.382 0.000 2.237 156 M HA -0.215 4.266 4.480 0.002 0.000 0.198 156 M C -0.118 176.185 176.300 0.005 0.000 0.321 156 M CA 0.320 55.444 55.300 -0.294 0.000 0.398 156 M CB -3.009 29.226 32.600 -0.608 0.000 1.251 156 M HN 0.153 nan 8.290 nan 0.000 0.921 157 V N 0.768 120.711 119.914 0.049 0.000 2.681 157 V HA 0.210 4.331 4.120 0.002 0.000 0.306 157 V C 1.737 177.847 176.094 0.027 0.000 1.077 157 V CA 1.867 64.196 62.300 0.048 0.000 1.224 157 V CB 0.389 32.251 31.823 0.066 0.000 0.879 157 V HN 1.027 nan 8.190 nan 0.000 0.494 158 G N 3.466 112.221 108.800 -0.074 0.000 2.132 158 G HA2 -0.174 3.787 3.960 0.002 0.000 0.228 158 G HA3 -0.174 3.787 3.960 0.002 0.000 0.228 158 G C -0.075 174.475 174.900 -0.582 0.000 1.000 158 G CA 0.085 45.032 45.100 -0.254 0.000 0.693 158 G HN 0.874 nan 8.290 nan 0.000 0.515 159 H N -1.229 117.806 119.070 -0.058 0.000 3.008 159 H HA 0.395 4.952 4.556 0.002 0.000 0.354 159 H C -2.883 172.392 175.328 -0.088 0.000 1.252 159 H CA -1.715 54.290 56.048 -0.072 0.000 1.117 159 H CB 1.984 31.681 29.762 -0.108 0.000 1.857 159 H HN 0.023 nan 8.280 nan 0.000 0.547 160 P HA 0.174 nan 4.420 nan 0.000 0.282 160 P C -0.762 176.503 177.300 -0.058 0.000 1.262 160 P CA -0.168 62.920 63.100 -0.021 0.000 0.773 160 P CB 0.858 32.552 31.700 -0.009 0.000 0.879 161 V N 5.494 125.328 119.914 -0.134 0.000 2.789 161 V HA 0.469 4.590 4.120 0.002 0.000 0.311 161 V C -0.078 175.789 176.094 -0.379 0.000 1.073 161 V CA -0.571 61.589 62.300 -0.233 0.000 0.921 161 V CB 2.258 33.900 31.823 -0.303 0.000 1.009 161 V HN 0.385 nan 8.190 nan 0.000 0.426 162 I N 3.588 123.939 120.570 -0.365 0.000 2.509 162 I HA 0.488 4.659 4.170 0.002 0.000 0.293 162 I C -1.229 174.573 176.117 -0.525 0.000 1.020 162 I CA -0.350 60.689 61.300 -0.436 0.000 1.088 162 I CB 2.085 39.870 38.000 -0.359 0.000 1.267 162 I HN 0.459 nan 8.210 nan 0.000 0.430 163 F N 5.370 125.222 119.950 -0.163 0.000 2.334 163 F HA 0.368 4.896 4.527 0.002 0.000 0.367 163 F C -0.440 175.251 175.800 -0.182 0.000 1.115 163 F CA -0.686 57.262 58.000 -0.087 0.000 1.116 163 F CB 0.548 39.541 39.000 -0.012 0.000 1.230 163 F HN 0.286 nan 8.300 nan 0.000 0.484 164 Y N 4.394 124.848 120.300 0.258 0.000 2.436 164 Y HA 0.374 4.924 4.550 0.000 0.000 0.343 164 Y C 0.312 176.244 175.900 0.052 0.000 1.008 164 Y CA -0.467 57.743 58.100 0.183 0.000 1.241 164 Y CB 0.385 38.950 38.460 0.175 0.000 1.153 164 Y HN 0.373 nan 8.280 nan 0.000 0.521 165 I N 5.446 126.068 120.570 0.086 0.000 2.460 165 I HA 0.213 4.384 4.170 0.002 0.000 0.277 165 I C -0.831 175.215 176.117 -0.119 0.000 1.057 165 I CA -0.626 60.634 61.300 -0.068 0.000 1.179 165 I CB 0.476 38.405 38.000 -0.118 0.000 1.329 165 I HN 0.479 nan 8.210 nan 0.000 0.478 166 M N 6.982 126.389 119.600 -0.322 0.000 2.143 166 M HA 0.292 4.773 4.480 0.002 0.000 0.348 166 M C -0.161 176.038 176.300 -0.169 0.000 1.375 166 M CA -0.270 54.840 55.300 -0.315 0.000 1.124 166 M CB 0.763 32.833 32.600 -0.884 0.000 1.669 166 M HN 0.363 nan 8.290 nan 0.000 0.469 167 V N 0.444 120.343 119.914 -0.026 0.000 2.962 167 V HA 0.655 4.776 4.120 0.002 0.000 0.313 167 V C 0.198 176.326 176.094 0.056 0.000 1.099 167 V CA -0.872 61.435 62.300 0.013 0.000 0.971 167 V CB 2.158 33.972 31.823 -0.015 0.000 1.028 167 V HN 0.828 nan 8.190 nan 0.000 0.430 168 D N -0.163 120.273 120.400 0.059 0.000 2.328 168 D HA 0.101 4.742 4.640 0.002 0.000 0.221 168 D C 0.041 176.366 176.300 0.041 0.000 1.072 168 D CA 0.554 54.591 54.000 0.061 0.000 0.850 168 D CB 0.541 41.376 40.800 0.059 0.000 0.922 168 D HN 0.787 nan 8.370 nan 0.000 0.516 169 D N -0.321 120.097 120.400 0.030 0.000 2.826 169 D HA 0.050 4.691 4.640 0.002 0.000 0.239 169 D C 1.007 177.314 176.300 0.011 0.000 1.329 169 D CA -0.410 53.603 54.000 0.020 0.000 0.854 169 D CB 0.774 41.582 40.800 0.014 0.000 1.494 169 D HN -0.241 nan 8.370 nan 0.000 0.540 170 V N 1.159 121.080 119.914 0.011 0.000 2.363 170 V HA -0.239 3.882 4.120 0.002 0.000 0.254 170 V C 1.695 177.786 176.094 -0.005 0.000 1.074 170 V CA 2.150 64.448 62.300 -0.003 0.000 1.069 170 V CB -0.743 31.081 31.823 0.002 0.000 0.659 170 V HN 0.727 nan 8.190 nan 0.000 0.455 171 S N 1.283 116.985 115.700 0.003 0.000 4.117 171 S HA 0.250 4.721 4.470 0.002 0.000 0.191 171 S C 0.725 175.325 174.600 0.002 0.000 1.308 171 S CA 0.043 58.245 58.200 0.003 0.000 0.906 171 S CB -0.427 62.777 63.200 0.007 0.000 1.565 171 S HN 0.675 nan 8.310 nan 0.000 0.439 172 R N 0.759 121.256 120.500 -0.005 0.000 2.625 172 R HA 0.013 4.354 4.340 0.002 0.000 0.040 172 R C -1.042 175.248 176.300 -0.017 0.000 0.501 172 R CA -0.204 55.895 56.100 -0.002 0.000 0.750 172 R CB -0.490 29.814 30.300 0.008 0.000 0.811 172 R HN 0.549 nan 8.270 nan 0.000 0.604 173 M N 3.769 123.346 119.600 -0.038 0.000 2.080 173 M HA 0.365 4.846 4.480 0.002 0.000 0.350 173 M C -2.339 173.903 176.300 -0.096 0.000 1.143 173 M CA -2.153 53.099 55.300 -0.080 0.000 1.064 173 M CB 0.853 33.390 32.600 -0.105 0.000 1.429 173 M HN -0.034 nan 8.290 nan 0.000 0.418 174 P HA 0.106 nan 4.420 nan 0.000 0.264 174 P C -0.920 176.295 177.300 -0.142 0.000 1.236 174 P CA -0.074 62.973 63.100 -0.089 0.000 0.811 174 P CB 0.038 31.697 31.700 -0.069 0.000 0.840 175 L N 5.489 126.645 121.223 -0.112 0.000 2.367 175 L HA 0.295 4.636 4.340 0.002 0.000 0.275 175 L C 0.907 177.723 176.870 -0.090 0.000 1.129 175 L CA -0.185 54.585 54.840 -0.116 0.000 0.839 175 L CB 0.157 42.202 42.059 -0.023 0.000 1.133 175 L HN 0.391 nan 8.230 nan 0.000 0.453 176 I N -0.956 119.551 120.570 -0.106 0.000 2.569 176 I HA 0.440 4.611 4.170 0.002 0.000 0.290 176 I C -0.342 175.748 176.117 -0.046 0.000 1.088 176 I CA -0.880 60.367 61.300 -0.088 0.000 1.047 176 I CB 1.765 39.681 38.000 -0.140 0.000 1.237 176 I HN 0.503 nan 8.210 nan 0.000 0.421 177 E N 5.512 125.697 120.200 -0.024 0.000 2.558 177 E HA 0.163 4.514 4.350 0.002 0.000 0.255 177 E C -1.214 175.391 176.600 0.008 0.000 0.968 177 E CA 0.196 56.598 56.400 0.003 0.000 0.939 177 E CB 0.505 30.200 29.700 -0.008 0.000 0.921 177 E HN 0.631 nan 8.360 nan 0.000 0.477 178 L N 4.298 125.555 121.223 0.057 0.000 2.309 178 L HA 0.455 4.796 4.340 0.002 0.000 0.282 178 L C 1.034 177.936 176.870 0.053 0.000 1.036 178 L CA -0.810 54.081 54.840 0.086 0.000 0.806 178 L CB 1.543 43.717 42.059 0.192 0.000 1.220 178 L HN 0.692 nan 8.230 nan 0.000 0.429 179 G N 2.687 111.512 108.800 0.041 0.000 2.570 179 G HA2 0.310 4.271 3.960 0.002 0.000 0.276 179 G HA3 0.310 4.271 3.960 0.002 0.000 0.276 179 G C -2.549 172.357 174.900 0.009 0.000 1.346 179 G CA -0.990 44.119 45.100 0.014 0.000 1.034 179 G HN 0.381 nan 8.290 nan 0.000 0.512 180 P HA 0.180 nan 4.420 nan 0.000 0.264 180 P C 0.548 177.832 177.300 -0.026 0.000 1.193 180 P CA 0.302 63.391 63.100 -0.019 0.000 0.763 180 P CB 0.381 32.066 31.700 -0.024 0.000 0.810 181 L N -0.958 120.245 121.223 -0.032 0.000 5.044 181 L HA -0.268 4.073 4.340 0.002 0.000 0.412 181 L C 0.301 177.136 176.870 -0.058 0.000 0.971 181 L CA 0.736 55.549 54.840 -0.044 0.000 1.411 181 L CB -1.179 40.852 42.059 -0.045 0.000 1.884 181 L HN 0.457 nan 8.230 nan 0.000 0.631 182 R N 0.671 121.148 120.500 -0.038 0.000 2.474 182 R HA 0.781 5.122 4.340 0.002 0.000 0.295 182 R C 0.183 176.475 176.300 -0.015 0.000 0.980 182 R CA 0.450 56.520 56.100 -0.050 0.000 0.934 182 R CB 1.931 32.280 30.300 0.081 0.000 1.101 182 R HN 0.287 nan 8.270 nan 0.000 0.469 183 S N 1.060 116.735 115.700 -0.042 0.000 2.672 183 S HA 0.792 5.263 4.470 0.002 0.000 0.271 183 S C -1.362 173.268 174.600 0.050 0.000 1.171 183 S CA -0.969 57.208 58.200 -0.038 0.000 0.817 183 S CB 1.068 64.181 63.200 -0.146 0.000 1.150 183 S HN 0.510 nan 8.310 nan 0.000 0.478 184 F N -1.241 118.664 119.950 -0.074 0.000 2.711 184 F HA 0.892 5.420 4.527 0.003 0.000 0.313 184 F C -1.612 174.073 175.800 -0.191 0.000 1.141 184 F CA -1.013 56.923 58.000 -0.106 0.000 0.941 184 F CB 1.254 40.264 39.000 0.017 0.000 1.349 184 F HN 0.747 nan 8.300 nan 0.000 0.464 185 K N 1.789 122.256 120.400 0.112 0.000 2.513 185 K HA 0.683 5.004 4.320 0.002 0.000 0.251 185 K C -1.920 174.534 176.600 -0.244 0.000 0.939 185 K CA -0.989 55.204 56.287 -0.157 0.000 0.793 185 K CB 3.009 35.346 32.500 -0.271 0.000 1.241 185 K HN 0.570 nan 8.250 nan 0.000 0.431 186 V N 3.309 122.984 119.914 -0.397 0.000 2.513 186 V HA 0.582 4.703 4.120 0.002 0.000 0.299 186 V C -0.829 174.871 176.094 -0.658 0.000 1.035 186 V CA -0.817 61.261 62.300 -0.370 0.000 0.889 186 V CB 0.762 32.509 31.823 -0.126 0.000 0.988 186 V HN 0.565 nan 8.190 nan 0.000 0.440 187 F N 1.825 121.773 119.950 -0.004 0.000 2.563 187 F HA 0.555 5.081 4.527 -0.002 0.000 0.316 187 F C 0.112 175.928 175.800 0.027 0.000 1.076 187 F CA -0.876 57.144 58.000 0.032 0.000 0.921 187 F CB 2.034 41.060 39.000 0.042 0.000 1.209 187 F HN 0.304 nan 8.300 nan 0.000 0.462 188 K N 4.398 124.946 120.400 0.247 0.000 2.227 188 K HA 0.578 4.899 4.320 0.002 0.000 0.280 188 K C -0.955 175.751 176.600 0.175 0.000 1.041 188 K CA -0.367 56.015 56.287 0.158 0.000 0.905 188 K CB 0.684 33.254 32.500 0.116 0.000 1.068 188 K HN 0.759 nan 8.250 nan 0.000 0.470 189 I N 0.880 121.541 120.570 0.151 0.000 2.493 189 I HA 0.378 4.549 4.170 0.002 0.000 0.298 189 I C -0.346 175.840 176.117 0.116 0.000 0.998 189 I CA -1.058 60.338 61.300 0.160 0.000 1.137 189 I CB 1.681 39.811 38.000 0.217 0.000 1.310 189 I HN 0.484 nan 8.210 nan 0.000 0.445 190 K N 7.588 128.048 120.400 0.100 0.000 2.363 190 K HA 0.277 4.598 4.320 0.002 0.000 0.289 190 K C -2.128 174.513 176.600 0.068 0.000 1.063 190 K CA -1.320 55.010 56.287 0.072 0.000 0.967 190 K CB 0.378 32.914 32.500 0.060 0.000 0.987 190 K HN 0.508 nan 8.250 nan 0.000 0.473 191 P HA 0.034 nan 4.420 nan 0.000 0.266 191 P C -0.659 176.664 177.300 0.038 0.000 1.195 191 P CA 0.040 63.168 63.100 0.048 0.000 0.768 191 P CB 1.079 32.800 31.700 0.035 0.000 0.838 199 S N 0.628 116.347 115.700 0.032 0.000 2.514 199 S HA 0.139 4.610 4.470 0.002 0.000 0.223 199 S C 1.242 175.838 174.600 -0.007 0.000 1.046 199 S CA 0.045 58.254 58.200 0.015 0.000 0.914 199 S CB 0.050 63.255 63.200 0.007 0.000 0.807 199 S HN 0.460 nan 8.310 nan 0.000 0.497 200 M N 2.670 122.275 119.600 0.009 0.000 2.800 200 M HA 0.089 4.570 4.480 0.002 0.000 0.235 200 M C 1.125 177.433 176.300 0.015 0.000 1.057 200 M CA 0.508 55.803 55.300 -0.008 0.000 1.066 200 M CB -1.523 31.097 32.600 0.033 0.000 1.558 200 M HN 0.597 nan 8.290 nan 0.000 0.551 201 M N -0.729 118.902 119.600 0.051 0.000 2.888 201 M HA 0.093 4.574 4.480 0.002 0.000 0.216 201 M C 1.045 177.339 176.300 -0.009 0.000 1.291 201 M CA 0.394 55.783 55.300 0.148 0.000 1.105 201 M CB -0.504 32.218 32.600 0.203 0.000 1.581 201 M HN 0.128 nan 8.290 nan 0.000 0.439 202 R N -0.946 119.475 120.500 -0.131 0.000 2.280 202 R HA 0.254 4.595 4.340 0.002 0.000 0.195 202 R C 1.375 177.534 176.300 -0.234 0.000 0.935 202 R CA 0.325 56.203 56.100 -0.370 0.000 1.033 202 R CB -0.200 29.594 30.300 -0.844 0.000 0.964 202 R HN 0.342 nan 8.270 nan 0.000 0.489 203 M N 1.144 120.686 119.600 -0.097 0.000 2.254 203 M HA 0.023 4.504 4.480 0.002 0.000 0.265 203 M C 2.006 178.235 176.300 -0.118 0.000 1.066 203 M CA 1.465 56.742 55.300 -0.038 0.000 1.123 203 M CB -0.505 32.119 32.600 0.040 0.000 1.388 203 M HN 0.282 nan 8.290 nan 0.000 0.425 204 K N -0.067 120.197 120.400 -0.228 0.000 2.103 204 K HA -0.086 4.236 4.320 0.002 0.000 0.204 204 K C 1.740 178.204 176.600 -0.225 0.000 1.052 204 K CA 1.483 57.494 56.287 -0.459 0.000 0.945 204 K CB 0.167 32.234 32.500 -0.722 0.000 0.722 204 K HN 0.196 nan 8.250 nan 0.000 0.443 205 T N 1.958 116.467 114.554 -0.075 0.000 2.701 205 T HA -0.086 4.265 4.350 0.002 0.000 0.263 205 T C 1.883 176.686 174.700 0.171 0.000 1.040 205 T CA 1.437 63.595 62.100 0.097 0.000 1.147 205 T CB -0.178 68.869 68.868 0.299 0.000 0.865 205 T HN 0.166 nan 8.240 nan 0.000 0.426 206 I N 1.388 122.063 120.570 0.176 0.000 2.151 206 I HA -0.204 3.967 4.170 0.002 0.000 0.243 206 I C 2.897 179.009 176.117 -0.009 0.000 1.080 206 I CA 1.648 63.030 61.300 0.137 0.000 1.339 206 I CB -0.981 37.097 38.000 0.129 0.000 1.039 206 I HN 0.350 nan 8.210 nan 0.000 0.409 207 G N 0.114 108.873 108.800 -0.069 0.000 2.414 207 G HA2 -0.226 3.735 3.960 0.002 0.000 0.215 207 G HA3 -0.226 3.735 3.960 0.002 0.000 0.215 207 G C 1.516 176.310 174.900 -0.177 0.000 1.188 207 G CA 0.536 45.558 45.100 -0.130 0.000 0.783 207 G HN 0.395 nan 8.290 nan 0.000 0.537 208 E N -0.350 119.729 120.200 -0.202 0.000 2.130 208 E HA -0.181 4.170 4.350 0.002 0.000 0.196 208 E C 2.243 178.623 176.600 -0.366 0.000 0.998 208 E CA 0.942 57.178 56.400 -0.272 0.000 0.806 208 E CB -0.137 29.383 29.700 -0.299 0.000 0.738 208 E HN 0.492 nan 8.360 nan 0.000 0.459 209 H N -0.379 118.511 119.070 -0.300 0.000 2.470 209 H HA 0.009 4.565 4.556 -0.000 0.000 0.289 209 H C 2.155 177.095 175.328 -0.645 0.000 1.033 209 H CA 0.772 56.518 56.048 -0.502 0.000 1.331 209 H CB 0.188 29.656 29.762 -0.490 0.000 1.414 209 H HN 0.214 nan 8.280 nan 0.000 0.545 210 I N -0.111 120.262 120.570 -0.328 0.000 2.286 210 I HA -0.193 3.978 4.170 0.002 0.000 0.245 210 I C 2.363 178.294 176.117 -0.310 0.000 1.104 210 I CA 0.587 61.688 61.300 -0.331 0.000 1.397 210 I CB -0.021 37.846 38.000 -0.221 0.000 1.072 210 I HN -0.011 nan 8.210 nan 0.000 0.417 211 V N 0.907 120.669 119.914 -0.253 0.000 2.548 211 V HA -0.215 3.906 4.120 0.002 0.000 0.249 211 V C 2.598 178.590 176.094 -0.171 0.000 1.055 211 V CA 1.776 63.956 62.300 -0.199 0.000 1.065 211 V CB -0.679 31.050 31.823 -0.157 0.000 0.681 211 V HN 0.452 nan 8.190 nan 0.000 0.462 212 A N 0.515 123.205 122.820 -0.215 0.000 1.855 212 A HA -0.167 4.154 4.320 0.002 0.000 0.215 212 A C 1.915 179.518 177.584 0.033 0.000 1.191 212 A CA 2.433 54.405 52.037 -0.108 0.000 0.613 212 A CB -0.344 18.569 19.000 -0.145 0.000 0.829 212 A HN 0.898 nan 8.150 nan 0.000 0.442 213 H N -4.757 114.317 119.070 0.007 0.000 3.049 213 H HA 0.319 4.875 4.556 0.001 0.000 0.212 213 H C 1.385 176.743 175.328 0.049 0.000 0.894 213 H CA 0.153 56.260 56.048 0.098 0.000 0.968 213 H CB -0.467 29.400 29.762 0.176 0.000 1.271 213 H HN 0.193 nan 8.280 nan 0.000 0.531 214 I N 2.330 122.694 120.570 -0.343 0.000 2.335 214 I HA -0.283 3.888 4.170 0.002 0.000 0.251 214 I C 2.364 178.393 176.117 -0.147 0.000 1.129 214 I CA 2.121 63.299 61.300 -0.203 0.000 1.402 214 I CB -0.332 37.357 38.000 -0.519 0.000 1.069 214 I HN 0.518 nan 8.210 nan 0.000 0.424 215 Q N -0.019 119.621 119.800 -0.266 0.000 2.364 215 Q HA -0.171 4.171 4.340 0.002 0.000 0.207 215 Q C 1.351 177.164 176.000 -0.312 0.000 0.970 215 Q CA 1.301 56.910 55.803 -0.322 0.000 0.888 215 Q CB -0.208 28.262 28.738 -0.447 0.000 0.951 215 Q HN 0.574 nan 8.270 nan 0.000 0.469 216 H N -0.118 118.957 119.070 0.008 0.000 2.652 216 H HA 0.251 4.808 4.556 0.002 0.000 0.274 216 H C 0.443 175.803 175.328 0.054 0.000 1.021 216 H CA 0.413 56.477 56.048 0.026 0.000 1.187 216 H CB 0.767 30.552 29.762 0.039 0.000 1.505 216 H HN 0.548 nan 8.280 nan 0.000 0.530 217 E N 0.399 120.701 120.200 0.170 0.000 2.421 217 E HA 0.117 4.468 4.350 0.002 0.000 0.209 217 E C 0.431 177.108 176.600 0.128 0.000 0.871 217 E CA 0.108 56.614 56.400 0.177 0.000 1.064 217 E CB 1.537 31.413 29.700 0.294 0.000 1.075 217 E HN 0.103 nan 8.360 nan 0.000 0.513 218 V N -1.663 118.305 119.914 0.090 0.000 3.040 218 V HA 0.367 4.488 4.120 0.002 0.000 0.312 218 V C -0.279 175.777 176.094 -0.064 0.000 1.115 218 V CA -0.834 61.496 62.300 0.049 0.000 0.998 218 V CB 2.302 34.205 31.823 0.133 0.000 1.042 218 V HN -0.156 nan 8.190 nan 0.000 0.433 219 D N 0.877 121.186 120.400 -0.152 0.000 2.301 219 D HA 0.243 4.885 4.640 0.002 0.000 0.206 219 D C -0.073 175.818 176.300 -0.681 0.000 0.979 219 D CA 1.453 55.196 54.000 -0.429 0.000 0.874 219 D CB 0.523 41.001 40.800 -0.536 0.000 0.968 219 D HN 0.540 nan 8.370 nan 0.000 0.510 220 F N -0.195 119.735 119.950 -0.032 0.000 2.640 220 F HA 0.542 5.069 4.527 0.001 0.000 0.324 220 F C -0.515 175.285 175.800 0.000 0.000 1.077 220 F CA -1.198 56.773 58.000 -0.049 0.000 0.965 220 F CB 2.579 41.540 39.000 -0.066 0.000 1.351 220 F HN -0.352 nan 8.300 nan 0.000 0.487 221 L N 1.376 122.692 121.223 0.154 0.000 2.565 221 L HA 0.581 4.922 4.340 0.002 0.000 0.261 221 L C -2.199 174.647 176.870 -0.039 0.000 0.932 221 L CA -0.239 54.676 54.840 0.125 0.000 0.878 221 L CB 1.593 43.677 42.059 0.041 0.000 1.333 221 L HN 0.537 nan 8.230 nan 0.000 0.409 222 F N 3.021 123.062 119.950 0.153 0.000 2.522 222 F HA 0.667 5.195 4.527 0.001 0.000 0.324 222 F C -0.257 175.483 175.800 -0.100 0.000 1.077 222 F CA -0.280 57.744 58.000 0.040 0.000 0.944 222 F CB 1.952 41.037 39.000 0.142 0.000 1.175 222 F HN 0.416 nan 8.300 nan 0.000 0.468 223 C N 4.326 123.519 119.300 -0.178 0.000 2.369 223 C HA 0.787 5.248 4.460 0.002 0.000 0.322 223 C C -0.217 174.625 174.990 -0.246 0.000 1.258 223 C CA -1.039 57.804 59.018 -0.292 0.000 1.487 223 C CB 0.235 27.553 27.740 -0.704 0.000 2.165 223 C HN 0.719 nan 8.230 nan 0.000 0.483 224 M N 1.154 120.697 119.600 -0.096 0.000 2.691 224 M HA 0.416 4.897 4.480 0.002 0.000 0.293 224 M C -1.308 174.907 176.300 -0.141 0.000 1.259 224 M CA -0.489 54.752 55.300 -0.098 0.000 0.827 224 M CB 1.683 34.257 32.600 -0.045 0.000 1.753 224 M HN 0.510 nan 8.290 nan 0.000 0.465 225 D N 0.465 120.783 120.400 -0.136 0.000 2.255 225 D HA 0.196 4.837 4.640 0.002 0.000 0.249 225 D C 0.497 176.615 176.300 -0.303 0.000 1.078 225 D CA 0.015 53.924 54.000 -0.152 0.000 0.896 225 D CB 1.949 42.704 40.800 -0.075 0.000 1.194 225 D HN 0.367 nan 8.370 nan 0.000 0.429 226 V N 2.475 122.192 119.914 -0.328 0.000 2.809 226 V HA -0.127 3.994 4.120 0.002 0.000 0.256 226 V C 0.737 176.725 176.094 -0.177 0.000 1.080 226 V CA 1.280 63.340 62.300 -0.400 0.000 1.102 226 V CB -0.160 31.497 31.823 -0.276 0.000 0.705 226 V HN 0.557 nan 8.190 nan 0.000 0.475 227 D N 0.958 121.242 120.400 -0.193 0.000 2.977 227 D HA 0.155 4.796 4.640 0.002 0.000 0.241 227 D C 0.153 176.484 176.300 0.052 0.000 1.206 227 D CA 0.345 54.286 54.000 -0.099 0.000 0.902 227 D CB -0.352 40.353 40.800 -0.160 0.000 1.131 227 D HN 0.695 nan 8.370 nan 0.000 0.447 228 Q N -0.568 119.296 119.800 0.107 0.000 2.472 228 Q HA 0.483 4.824 4.340 0.002 0.000 0.281 228 Q C -2.099 174.020 176.000 0.198 0.000 0.997 228 Q CA -0.875 54.993 55.803 0.109 0.000 0.828 228 Q CB 1.609 30.357 28.738 0.018 0.000 1.443 228 Q HN -0.047 nan 8.270 nan 0.000 0.390 229 V N 2.592 122.577 119.914 0.119 0.000 2.686 229 V HA 0.465 4.586 4.120 0.002 0.000 0.306 229 V C -1.045 175.107 176.094 0.097 0.000 1.065 229 V CA -0.645 61.752 62.300 0.161 0.000 0.894 229 V CB 1.732 33.641 31.823 0.143 0.000 1.004 229 V HN 0.710 nan 8.190 nan 0.000 0.424 230 F N 3.848 123.842 119.950 0.073 0.000 2.494 230 F HA 0.221 4.748 4.527 0.000 0.000 0.369 230 F C 1.633 177.530 175.800 0.162 0.000 1.098 230 F CA 0.205 58.277 58.000 0.120 0.000 1.154 230 F CB 0.836 39.936 39.000 0.166 0.000 1.103 230 F HN 0.527 nan 8.300 nan 0.000 0.549 231 Q N 1.106 120.986 119.800 0.133 0.000 2.354 231 Q HA 0.032 4.373 4.340 0.002 0.000 0.203 231 Q C 0.047 175.940 176.000 -0.179 0.000 0.933 231 Q CA 0.762 56.590 55.803 0.042 0.000 0.901 231 Q CB 0.243 28.983 28.738 0.003 0.000 1.007 231 Q HN 0.702 nan 8.270 nan 0.000 0.495 232 D N -1.139 119.024 120.400 -0.395 0.000 2.725 232 D HA 0.104 4.745 4.640 0.002 0.000 0.292 232 D C -1.224 174.836 176.300 -0.400 0.000 1.288 232 D CA -0.581 53.016 54.000 -0.672 0.000 0.784 232 D CB 0.901 41.548 40.800 -0.255 0.000 1.308 232 D HN -0.381 nan 8.370 nan 0.000 0.429 233 K N 0.772 121.060 120.400 -0.187 0.000 2.548 233 K HA 0.053 4.374 4.320 0.002 0.000 0.277 233 K C -0.375 176.384 176.600 0.266 0.000 1.001 233 K CA 0.591 56.961 56.287 0.139 0.000 1.102 233 K CB -0.355 32.242 32.500 0.162 0.000 0.848 233 K HN 0.442 nan 8.250 nan 0.000 0.487 234 F N 2.058 122.148 119.950 0.234 0.000 2.809 234 F HA 0.324 4.853 4.527 0.003 0.000 0.369 234 F C 0.508 176.349 175.800 0.070 0.000 1.225 234 F CA -0.494 57.678 58.000 0.288 0.000 1.201 234 F CB 0.722 40.066 39.000 0.573 0.000 1.527 234 F HN 0.562 nan 8.300 nan 0.000 0.565 235 G N 1.289 110.125 108.800 0.060 0.000 2.736 235 G HA2 0.320 4.281 3.960 0.002 0.000 0.229 235 G HA3 0.320 4.281 3.960 0.002 0.000 0.229 235 G C 0.871 175.641 174.900 -0.216 0.000 1.380 235 G CA -0.091 44.983 45.100 -0.043 0.000 1.040 235 G HN 0.476 nan 8.290 nan 0.000 0.568 236 V N -0.234 119.537 119.914 -0.240 0.000 2.828 236 V HA -0.108 4.013 4.120 0.002 0.000 0.260 236 V C 2.272 178.160 176.094 -0.344 0.000 1.101 236 V CA 2.237 64.314 62.300 -0.372 0.000 1.123 236 V CB -0.837 30.798 31.823 -0.313 0.000 0.704 236 V HN 0.737 nan 8.190 nan 0.000 0.493 237 E N 2.623 122.630 120.200 -0.320 0.000 2.515 237 E HA -0.171 4.180 4.350 0.002 0.000 0.201 237 E C 1.628 177.898 176.600 -0.550 0.000 1.071 237 E CA 1.458 57.606 56.400 -0.420 0.000 0.880 237 E CB -0.656 28.802 29.700 -0.403 0.000 0.828 237 E HN 0.813 nan 8.360 nan 0.000 0.540 238 T N -1.543 112.685 114.554 -0.544 0.000 3.069 238 T HA 0.286 4.637 4.350 0.002 0.000 0.252 238 T C 1.075 175.645 174.700 -0.218 0.000 1.053 238 T CA -0.445 61.352 62.100 -0.506 0.000 0.964 238 T CB -0.145 68.274 68.868 -0.749 0.000 1.005 238 T HN 0.005 nan 8.240 nan 0.000 0.532 239 L N 1.476 122.459 121.223 -0.401 0.000 2.452 239 L HA 0.656 4.997 4.340 0.002 0.000 0.267 239 L C 0.994 177.535 176.870 -0.549 0.000 1.188 239 L CA 0.015 54.454 54.840 -0.668 0.000 0.821 239 L CB 0.469 41.803 42.059 -1.208 0.000 1.102 239 L HN 0.506 nan 8.230 nan 0.000 0.470 240 G N 0.650 109.117 108.800 -0.555 0.000 2.322 240 G HA2 0.118 4.079 3.960 0.002 0.000 0.295 240 G HA3 0.118 4.079 3.960 0.002 0.000 0.295 240 G C -0.169 174.760 174.900 0.049 0.000 1.369 240 G CA -0.465 44.538 45.100 -0.161 0.000 0.821 240 G HN 0.415 nan 8.290 nan 0.000 0.536 241 E N -0.319 119.947 120.200 0.111 0.000 2.047 241 E HA 0.016 4.367 4.350 0.002 0.000 0.191 241 E C 1.325 177.982 176.600 0.094 0.000 0.987 241 E CA 1.794 58.275 56.400 0.135 0.000 0.799 241 E CB -0.133 29.636 29.700 0.115 0.000 0.752 241 E HN 0.717 nan 8.360 nan 0.000 0.449 242 S N -0.258 115.492 115.700 0.082 0.000 2.677 242 S HA 0.533 5.004 4.470 0.002 0.000 0.283 242 S C -0.568 174.071 174.600 0.064 0.000 1.159 242 S CA -0.966 57.302 58.200 0.114 0.000 1.001 242 S CB 2.009 65.329 63.200 0.200 0.000 1.032 242 S HN -0.112 nan 8.310 nan 0.000 0.487 243 V N 2.382 122.300 119.914 0.007 0.000 2.376 243 V HA 0.816 4.937 4.120 0.002 0.000 0.287 243 V C 0.427 176.444 176.094 -0.128 0.000 1.015 243 V CA -0.387 61.872 62.300 -0.069 0.000 0.834 243 V CB 0.782 32.573 31.823 -0.053 0.000 1.001 243 V HN 1.184 nan 8.190 nan 0.000 0.428 244 A N 4.261 126.830 122.820 -0.419 0.000 2.269 244 A HA 0.904 5.225 4.320 0.002 0.000 0.327 244 A C -0.469 176.961 177.584 -0.258 0.000 1.112 244 A CA -0.660 50.954 52.037 -0.705 0.000 0.865 244 A CB 1.645 19.564 19.000 -1.802 0.000 1.227 244 A HN 0.808 nan 8.150 nan 0.000 0.498 245 Q N 0.520 120.263 119.800 -0.095 0.000 2.323 245 Q HA 0.598 4.939 4.340 0.002 0.000 0.271 245 Q C -1.637 174.419 176.000 0.093 0.000 1.048 245 Q CA -0.573 55.234 55.803 0.008 0.000 0.792 245 Q CB 1.257 30.025 28.738 0.050 0.000 1.280 245 Q HN 0.704 nan 8.270 nan 0.000 0.441 246 L N 3.250 124.470 121.223 -0.004 0.000 2.456 246 L HA 0.069 4.410 4.340 0.002 0.000 0.272 246 L C 1.246 178.148 176.870 0.052 0.000 1.189 246 L CA 0.172 55.007 54.840 -0.008 0.000 0.846 246 L CB 0.625 42.674 42.059 -0.017 0.000 1.111 246 L HN 0.848 nan 8.230 nan 0.000 0.475 247 Q N 1.926 121.782 119.800 0.093 0.000 2.339 247 Q HA 0.198 4.539 4.340 0.002 0.000 0.205 247 Q C 0.099 176.201 176.000 0.169 0.000 0.925 247 Q CA 0.706 56.599 55.803 0.151 0.000 0.898 247 Q CB 0.726 29.622 28.738 0.262 0.000 1.013 247 Q HN 0.832 nan 8.270 nan 0.000 0.504 248 A N -0.488 122.454 122.820 0.203 0.000 2.557 248 A HA 0.636 4.957 4.320 0.002 0.000 0.292 248 A C -2.362 175.510 177.584 0.481 0.000 1.139 248 A CA -0.519 51.690 52.037 0.287 0.000 0.665 248 A CB 0.719 19.851 19.000 0.220 0.000 1.285 248 A HN 0.303 nan 8.150 nan 0.000 0.433 249 W N 0.257 121.771 121.300 0.356 0.000 3.736 249 W HA 0.560 5.220 4.660 0.001 0.000 0.276 249 W C -2.328 174.512 176.519 0.535 0.000 1.268 249 W CA -0.172 57.447 57.345 0.457 0.000 1.216 249 W CB 0.780 30.552 29.460 0.521 0.000 1.284 249 W HN 1.312 nan 8.180 nan 0.000 0.562 250 W N 5.879 126.417 121.300 -1.270 0.000 3.059 250 W HA 0.237 4.898 4.660 0.001 0.000 0.329 250 W C -0.083 175.534 176.519 -1.503 0.000 1.246 250 W CA -0.670 55.904 57.345 -1.284 0.000 1.190 250 W CB -0.469 28.738 29.460 -0.422 0.000 1.423 250 W HN 0.644 nan 8.180 nan 0.000 0.571 251 Y N 2.263 121.875 120.300 -1.147 0.000 2.038 251 Y HA -0.284 4.267 4.550 0.002 0.000 0.266 251 Y C 0.994 176.266 175.900 -1.046 0.000 1.220 251 Y CA 2.775 60.371 58.100 -0.841 0.000 1.107 251 Y CB -0.095 38.143 38.460 -0.371 0.000 0.932 251 Y HN 0.175 nan 8.280 nan 0.000 0.500 252 K N -2.599 116.566 120.400 -2.058 0.000 2.400 252 K HA 0.692 5.013 4.320 0.002 0.000 0.249 252 K C 0.449 176.216 176.600 -1.389 0.000 1.069 252 K CA -0.021 55.341 56.287 -1.541 0.000 0.965 252 K CB 1.112 32.925 32.500 -1.145 0.000 1.365 252 K HN 0.081 nan 8.250 nan 0.000 0.539 253 A N -0.198 122.192 122.820 -0.717 0.000 2.018 253 A HA 0.017 4.338 4.320 0.002 0.000 0.165 253 A C -0.309 177.005 177.584 -0.451 0.000 1.969 253 A CA 0.992 52.737 52.037 -0.488 0.000 1.528 253 A CB -0.318 18.428 19.000 -0.424 0.000 1.630 253 A HN 0.830 nan 8.150 nan 0.000 0.325 254 D N -0.792 119.401 120.400 -0.346 0.000 2.964 254 D HA -0.238 4.403 4.640 0.002 0.000 0.226 254 D C -1.397 174.727 176.300 -0.294 0.000 1.187 254 D CA 1.437 55.292 54.000 -0.242 0.000 0.787 254 D CB -2.512 38.198 40.800 -0.150 0.000 1.085 254 D HN 0.368 nan 8.370 nan 0.000 0.413 255 P HA -0.260 nan 4.420 nan 0.000 0.144 255 P C 0.602 177.581 177.300 -0.536 0.000 1.077 255 P CA 1.864 64.497 63.100 -0.777 0.000 0.530 255 P CB -0.759 30.860 31.700 -0.136 0.000 0.565 256 N N -1.237 117.293 118.700 -0.283 0.000 2.515 256 N HA -0.066 4.675 4.740 0.002 0.000 0.185 256 N C 0.914 176.388 175.510 -0.060 0.000 1.109 256 N CA 0.955 54.007 53.050 0.003 0.000 0.903 256 N CB -0.105 38.441 38.487 0.099 0.000 0.969 256 N HN 0.361 nan 8.380 nan 0.000 0.450 257 D N -0.545 119.687 120.400 -0.279 0.000 2.355 257 D HA 0.130 4.771 4.640 0.002 0.000 0.206 257 D C 0.100 176.292 176.300 -0.179 0.000 1.010 257 D CA -0.050 53.842 54.000 -0.180 0.000 0.875 257 D CB 0.212 40.923 40.800 -0.149 0.000 0.966 257 D HN 0.119 nan 8.370 nan 0.000 0.512 258 F N 1.207 120.919 119.950 -0.397 0.000 2.563 258 F HA 0.026 4.554 4.527 0.002 0.000 0.363 258 F C 1.680 177.065 175.800 -0.691 0.000 1.123 258 F CA -0.230 57.337 58.000 -0.722 0.000 1.307 258 F CB 0.744 39.098 39.000 -1.076 0.000 1.115 258 F HN -0.118 nan 8.300 nan 0.000 0.592 259 T N 0.623 114.702 114.554 -0.792 0.000 3.565 259 T HA 0.098 4.449 4.350 0.002 0.000 0.248 259 T C 0.333 174.834 174.700 -0.331 0.000 1.033 259 T CA -0.279 61.463 62.100 -0.598 0.000 0.952 259 T CB -1.227 66.745 68.868 -1.493 0.000 1.072 259 T HN 0.392 nan 8.240 nan 0.000 0.609 260 Y N 1.064 121.380 120.300 0.028 0.000 2.178 260 Y HA 0.069 4.620 4.550 0.001 0.000 0.364 260 Y C 1.226 177.246 175.900 0.201 0.000 1.240 260 Y CA -0.820 57.364 58.100 0.139 0.000 1.609 260 Y CB 0.308 38.807 38.460 0.065 0.000 1.365 260 Y HN 0.236 nan 8.280 nan 0.000 0.737 261 E N 0.608 120.993 120.200 0.307 0.000 2.227 261 E HA 0.169 4.520 4.350 0.002 0.000 0.282 261 E C -0.534 176.165 176.600 0.166 0.000 1.015 261 E CA -0.472 56.064 56.400 0.227 0.000 0.823 261 E CB 0.748 30.508 29.700 0.100 0.000 1.081 261 E HN 0.335 nan 8.360 nan 0.000 0.396 262 R N 3.947 124.564 120.500 0.196 0.000 2.577 262 R HA 0.246 4.587 4.340 0.002 0.000 0.344 262 R C -0.248 176.236 176.300 0.307 0.000 1.037 262 R CA -0.146 56.080 56.100 0.209 0.000 1.102 262 R CB 0.211 30.583 30.300 0.121 0.000 1.313 262 R HN 0.387 nan 8.270 nan 0.000 0.561 263 R N 1.110 121.743 120.500 0.222 0.000 2.215 263 R HA 0.256 4.597 4.340 0.002 0.000 0.337 263 R C 0.733 176.908 176.300 -0.207 0.000 1.010 263 R CA -0.287 55.828 56.100 0.025 0.000 0.871 263 R CB 1.103 31.416 30.300 0.021 0.000 1.134 263 R HN -0.091 nan 8.270 nan 0.000 0.477 264 K N 1.553 121.547 120.400 -0.677 0.000 2.242 264 K HA -0.275 4.046 4.320 0.002 0.000 0.206 264 K C 0.817 177.157 176.600 -0.433 0.000 1.045 264 K CA 1.802 57.432 56.287 -1.095 0.000 0.930 264 K CB 0.161 32.203 32.500 -0.763 0.000 0.726 264 K HN 0.477 nan 8.250 nan 0.000 0.462 265 E N 0.442 120.507 120.200 -0.224 0.000 2.112 265 E HA -0.025 4.326 4.350 0.002 0.000 0.190 265 E C 0.837 177.407 176.600 -0.051 0.000 0.979 265 E CA 0.235 56.569 56.400 -0.110 0.000 0.814 265 E CB 0.048 29.703 29.700 -0.076 0.000 0.762 265 E HN 0.052 nan 8.360 nan 0.000 0.460 266 S N -0.260 115.426 115.700 -0.023 0.000 2.573 266 S HA 0.212 4.683 4.470 0.002 0.000 0.277 266 S C 1.107 175.741 174.600 0.057 0.000 1.346 266 S CA 0.123 58.338 58.200 0.026 0.000 1.034 266 S CB 0.947 64.164 63.200 0.029 0.000 0.879 266 S HN 0.284 nan 8.310 nan 0.000 0.528 267 A N 3.212 126.084 122.820 0.087 0.000 2.206 267 A HA 0.387 4.708 4.320 0.002 0.000 0.211 267 A C 1.653 179.291 177.584 0.090 0.000 1.158 267 A CA 0.915 53.008 52.037 0.093 0.000 0.761 267 A CB -0.517 18.543 19.000 0.099 0.000 0.801 267 A HN 1.092 nan 8.150 nan 0.000 0.473 268 A N -1.405 121.431 122.820 0.027 0.000 2.460 268 A HA 0.399 4.720 4.320 0.002 0.000 0.258 268 A C 0.316 177.882 177.584 -0.031 0.000 1.300 268 A CA -0.548 51.438 52.037 -0.085 0.000 0.913 268 A CB -0.570 18.171 19.000 -0.431 0.000 1.031 268 A HN 0.445 nan 8.150 nan 0.000 0.512 269 Y N 0.711 120.961 120.300 -0.083 0.000 2.620 269 Y HA 0.364 4.915 4.550 0.001 0.000 0.330 269 Y C -0.311 175.531 175.900 -0.097 0.000 1.186 269 Y CA -0.069 57.988 58.100 -0.073 0.000 1.467 269 Y CB 0.058 38.490 38.460 -0.047 0.000 1.262 269 Y HN 0.237 nan 8.280 nan 0.000 0.550 270 I N 9.687 129.805 120.570 -0.754 0.000 2.503 270 I HA 0.240 4.411 4.170 0.002 0.000 0.282 270 I C -2.328 173.265 176.117 -0.873 0.000 1.059 270 I CA -2.139 58.725 61.300 -0.727 0.000 1.081 270 I CB 1.980 39.684 38.000 -0.493 0.000 1.210 270 I HN 0.519 nan 8.210 nan 0.000 0.450 271 P HA 0.091 nan 4.420 nan 0.000 0.271 271 P C -0.502 176.637 177.300 -0.268 0.000 1.233 271 P CA 0.026 62.825 63.100 -0.501 0.000 0.789 271 P CB 0.560 32.149 31.700 -0.184 0.000 0.951 272 F N -0.525 119.431 119.950 0.011 0.000 2.490 272 F HA 0.345 4.873 4.527 0.002 0.000 0.336 272 F C 2.006 177.808 175.800 0.003 0.000 1.178 272 F CA 1.447 59.459 58.000 0.021 0.000 1.301 272 F CB -0.528 38.488 39.000 0.027 0.000 1.175 272 F HN 0.657 nan 8.300 nan 0.000 0.593 273 G N 1.129 110.033 108.800 0.174 0.000 2.176 273 G HA2 -0.258 3.703 3.960 0.002 0.000 0.252 273 G HA3 -0.258 3.703 3.960 0.002 0.000 0.252 273 G C -0.361 174.567 174.900 0.046 0.000 1.024 273 G CA 0.225 45.371 45.100 0.077 0.000 0.755 273 G HN 0.733 nan 8.290 nan 0.000 0.507 274 E N -1.314 118.920 120.200 0.056 0.000 2.390 274 E HA 0.611 4.962 4.350 0.002 0.000 0.277 274 E C 0.013 176.716 176.600 0.173 0.000 0.939 274 E CA -0.072 56.361 56.400 0.056 0.000 0.769 274 E CB 1.884 31.578 29.700 -0.010 0.000 1.251 274 E HN 1.710 nan 8.360 nan 0.000 0.450 275 G N 2.243 111.145 108.800 0.171 0.000 2.592 275 G HA2 -0.090 3.871 3.960 0.002 0.000 0.685 275 G HA3 -0.090 3.871 3.960 0.002 0.000 0.685 275 G C -0.409 174.668 174.900 0.294 0.000 1.278 275 G CA -0.211 45.089 45.100 0.333 0.000 0.822 275 G HN 0.542 nan 8.290 nan 0.000 0.652 276 D N -0.211 120.363 120.400 0.290 0.000 2.414 276 D HA 0.275 4.916 4.640 0.002 0.000 0.237 276 D C 0.580 176.684 176.300 -0.328 0.000 0.975 276 D CA 1.398 55.454 54.000 0.094 0.000 0.917 276 D CB 0.340 41.454 40.800 0.523 0.000 1.061 276 D HN 0.283 nan 8.370 nan 0.000 0.480 277 F N -1.281 118.736 119.950 0.112 0.000 2.715 277 F HA 0.313 4.841 4.527 0.001 0.000 0.318 277 F C -0.955 174.348 175.800 -0.827 0.000 1.141 277 F CA -1.265 56.529 58.000 -0.343 0.000 0.950 277 F CB 1.354 40.097 39.000 -0.428 0.000 1.374 277 F HN -0.287 nan 8.300 nan 0.000 0.477 278 Y N 1.932 121.607 120.300 -1.042 0.000 2.491 278 Y HA 0.512 5.063 4.550 0.001 0.000 0.334 278 Y C -1.210 174.429 175.900 -0.435 0.000 0.969 278 Y CA -0.989 56.636 58.100 -0.792 0.000 1.241 278 Y CB 0.108 37.943 38.460 -1.042 0.000 1.105 278 Y HN 0.397 nan 8.280 nan 0.000 0.503 279 Y N 3.739 123.797 120.300 -0.404 0.000 2.316 279 Y HA 0.402 4.953 4.550 0.001 0.000 0.324 279 Y C 0.618 176.335 175.900 -0.305 0.000 1.267 279 Y CA -0.777 57.158 58.100 -0.275 0.000 1.311 279 Y CB 0.605 38.927 38.460 -0.231 0.000 1.267 279 Y HN 0.349 nan 8.280 nan 0.000 0.516 280 R N 1.130 121.668 120.500 0.063 0.000 2.267 280 R HA 0.333 4.674 4.340 0.002 0.000 0.319 280 R C 0.449 176.840 176.300 0.151 0.000 1.067 280 R CA 0.055 56.215 56.100 0.099 0.000 0.936 280 R CB 0.686 31.056 30.300 0.118 0.000 1.006 280 R HN 0.985 nan 8.270 nan 0.000 0.452 281 A N 3.582 126.500 122.820 0.164 0.000 2.206 281 A HA -0.022 4.299 4.320 0.002 0.000 0.211 281 A C 1.747 179.478 177.584 0.245 0.000 1.158 281 A CA 1.183 53.358 52.037 0.229 0.000 0.761 281 A CB 0.044 19.163 19.000 0.199 0.000 0.801 281 A HN 0.796 nan 8.150 nan 0.000 0.473 282 A N -0.646 122.276 122.820 0.170 0.000 2.168 282 A HA 0.401 4.722 4.320 0.002 0.000 0.215 282 A C 0.727 178.366 177.584 0.091 0.000 1.152 282 A CA 0.691 52.791 52.037 0.107 0.000 0.716 282 A CB -0.200 18.844 19.000 0.073 0.000 0.794 282 A HN 0.440 nan 8.150 nan 0.000 0.465 283 I N -1.054 119.617 120.570 0.168 0.000 2.775 283 I HA 0.484 4.655 4.170 0.002 0.000 0.295 283 I C -1.603 174.716 176.117 0.337 0.000 1.287 283 I CA -0.794 60.606 61.300 0.167 0.000 1.029 283 I CB 2.553 40.648 38.000 0.158 0.000 1.282 283 I HN 0.271 nan 8.210 nan 0.000 0.426 284 F N 3.330 123.424 119.950 0.239 0.000 2.660 284 F HA 0.802 5.330 4.527 0.001 0.000 0.320 284 F C -0.515 175.316 175.800 0.052 0.000 1.099 284 F CA -0.519 57.572 58.000 0.152 0.000 1.061 284 F CB 0.479 39.574 39.000 0.158 0.000 1.300 284 F HN 0.475 nan 8.300 nan 0.000 0.479 285 G N 0.470 109.198 108.800 -0.120 0.000 3.262 285 G HA2 0.960 4.921 3.960 0.002 0.000 0.229 285 G HA3 0.960 4.921 3.960 0.002 0.000 0.229 285 G C -0.304 174.357 174.900 -0.400 0.000 1.280 285 G CA -0.786 43.744 45.100 -0.949 0.000 0.951 285 G HN 2.089 nan 8.290 nan 0.000 0.589 286 G N -1.963 106.567 108.800 -0.450 0.000 2.343 286 G HA2 0.480 4.441 3.960 0.002 0.000 0.465 286 G HA3 0.480 4.441 3.960 0.002 0.000 0.465 286 G C 0.029 174.977 174.900 0.079 0.000 1.282 286 G CA 0.489 45.542 45.100 -0.079 0.000 0.996 286 G HN 1.732 nan 8.290 nan 0.000 0.521 287 T N -1.053 113.585 114.554 0.141 0.000 2.802 287 T HA 0.509 4.860 4.350 0.002 0.000 0.305 287 T C -1.128 173.560 174.700 -0.019 0.000 1.053 287 T CA -0.137 61.993 62.100 0.050 0.000 1.058 287 T CB 1.442 70.309 68.868 -0.002 0.000 0.988 287 T HN 0.251 nan 8.240 nan 0.000 0.539 288 P HA -0.056 nan 4.420 nan 0.000 0.216 288 P C 1.691 178.938 177.300 -0.089 0.000 1.150 288 P CA 1.080 64.124 63.100 -0.093 0.000 0.837 288 P CB -0.176 31.444 31.700 -0.133 0.000 0.786 289 T N -0.551 113.956 114.554 -0.079 0.000 2.614 289 T HA -0.176 4.175 4.350 0.002 0.000 0.263 289 T C 1.849 176.521 174.700 -0.048 0.000 1.055 289 T CA 1.215 63.276 62.100 -0.066 0.000 1.162 289 T CB -0.811 68.026 68.868 -0.052 0.000 0.863 289 T HN 0.113 nan 8.240 nan 0.000 0.414 290 Q N 0.642 120.427 119.800 -0.025 0.000 2.062 290 Q HA -0.106 4.236 4.340 0.002 0.000 0.209 290 Q C 2.611 178.576 176.000 -0.059 0.000 0.996 290 Q CA 1.241 57.034 55.803 -0.017 0.000 0.859 290 Q CB -1.196 27.553 28.738 0.019 0.000 0.920 290 Q HN 0.401 nan 8.270 nan 0.000 0.415 291 V N 1.372 121.267 119.914 -0.033 0.000 2.469 291 V HA -0.240 3.881 4.120 0.002 0.000 0.251 291 V C 2.352 178.412 176.094 -0.058 0.000 1.064 291 V CA 1.460 63.760 62.300 -0.001 0.000 1.066 291 V CB -0.714 31.147 31.823 0.064 0.000 0.667 291 V HN 0.232 nan 8.190 nan 0.000 0.461 292 L N 0.776 121.956 121.223 -0.073 0.000 2.083 292 L HA -0.147 4.194 4.340 0.002 0.000 0.209 292 L C 2.007 178.818 176.870 -0.097 0.000 1.083 292 L CA 2.236 57.024 54.840 -0.088 0.000 0.752 292 L CB -0.985 41.020 42.059 -0.091 0.000 0.899 292 L HN 0.372 nan 8.230 nan 0.000 0.433 293 N N -0.531 118.113 118.700 -0.093 0.000 2.109 293 N HA -0.124 4.617 4.740 0.002 0.000 0.188 293 N C 1.834 177.231 175.510 -0.187 0.000 1.034 293 N CA 1.752 54.767 53.050 -0.059 0.000 0.846 293 N CB -0.193 38.314 38.487 0.034 0.000 1.010 293 N HN 0.413 nan 8.380 nan 0.000 0.425 294 I N 0.047 120.300 120.570 -0.528 0.000 2.091 294 I HA -0.355 3.816 4.170 0.002 0.000 0.239 294 I C 2.216 177.950 176.117 -0.639 0.000 1.061 294 I CA 1.859 62.465 61.300 -1.157 0.000 1.317 294 I CB -0.934 36.373 38.000 -1.155 0.000 1.031 294 I HN 0.405 nan 8.210 nan 0.000 0.401 295 T N -2.116 112.233 114.554 -0.341 0.000 2.915 295 T HA -0.134 4.217 4.350 0.002 0.000 0.269 295 T C 1.834 176.479 174.700 -0.093 0.000 1.071 295 T CA 0.742 62.745 62.100 -0.161 0.000 1.132 295 T CB -0.126 68.729 68.868 -0.022 0.000 0.878 295 T HN 0.226 nan 8.240 nan 0.000 0.479 296 Q N 0.839 120.584 119.800 -0.091 0.000 2.033 296 Q HA 0.039 4.380 4.340 0.002 0.000 0.196 296 Q C 2.533 178.559 176.000 0.044 0.000 0.970 296 Q CA 1.196 56.986 55.803 -0.022 0.000 0.828 296 Q CB -0.370 28.344 28.738 -0.040 0.000 0.895 296 Q HN 0.527 nan 8.270 nan 0.000 0.440 297 E N 0.078 120.291 120.200 0.022 0.000 2.153 297 E HA -0.132 4.219 4.350 0.002 0.000 0.194 297 E C 2.138 178.751 176.600 0.023 0.000 0.988 297 E CA 0.540 56.973 56.400 0.055 0.000 0.811 297 E CB -0.348 29.435 29.700 0.137 0.000 0.746 297 E HN 0.301 nan 8.360 nan 0.000 0.466 298 C N 0.351 119.633 119.300 -0.029 0.000 2.429 298 C HA -0.126 4.336 4.460 0.002 0.000 0.277 298 C C 2.462 177.377 174.990 -0.125 0.000 1.262 298 C CA 0.393 59.359 59.018 -0.086 0.000 1.733 298 C CB -1.235 26.426 27.740 -0.133 0.000 2.010 298 C HN 0.390 nan 8.230 nan 0.000 0.483 299 F N 2.028 121.877 119.950 -0.169 0.000 2.075 299 F HA -0.148 4.378 4.527 -0.002 0.000 0.297 299 F C 2.329 178.039 175.800 -0.149 0.000 1.113 299 F CA 1.810 59.717 58.000 -0.155 0.000 1.218 299 F CB -0.577 38.356 39.000 -0.110 0.000 0.984 299 F HN 0.140 nan 8.300 nan 0.000 0.472 300 K N 0.025 120.405 120.400 -0.033 0.000 2.015 300 K HA -0.246 4.075 4.320 0.002 0.000 0.220 300 K C 2.335 178.806 176.600 -0.215 0.000 1.055 300 K CA 1.790 58.009 56.287 -0.114 0.000 0.951 300 K CB -1.348 31.146 32.500 -0.010 0.000 0.725 300 K HN 0.493 nan 8.250 nan 0.000 0.449 301 G N 1.423 110.120 108.800 -0.173 0.000 2.446 301 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 301 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 301 G C 1.550 176.265 174.900 -0.309 0.000 1.168 301 G CA 0.972 45.980 45.100 -0.154 0.000 0.771 301 G HN 0.191 nan 8.290 nan 0.000 0.551 302 I N 0.018 120.229 120.570 -0.599 0.000 2.179 302 I HA -0.134 4.037 4.170 0.002 0.000 0.242 302 I C 2.712 178.612 176.117 -0.363 0.000 1.088 302 I CA 0.695 61.668 61.300 -0.545 0.000 1.357 302 I CB -0.225 37.471 38.000 -0.508 0.000 1.051 302 I HN 0.175 nan 8.210 nan 0.000 0.409 303 L N 0.864 121.786 121.223 -0.501 0.000 1.961 303 L HA -0.292 4.049 4.340 0.002 0.000 0.210 303 L C 2.703 179.428 176.870 -0.242 0.000 1.072 303 L CA 1.743 56.326 54.840 -0.429 0.000 0.749 303 L CB -0.439 41.258 42.059 -0.604 0.000 0.889 303 L HN 0.178 nan 8.230 nan 0.000 0.432 304 K N -0.218 120.055 120.400 -0.210 0.000 2.090 304 K HA -0.331 3.990 4.320 0.002 0.000 0.218 304 K C 1.640 178.191 176.600 -0.082 0.000 1.055 304 K CA 2.605 58.822 56.287 -0.117 0.000 0.941 304 K CB -0.239 32.209 32.500 -0.087 0.000 0.722 304 K HN 0.359 nan 8.250 nan 0.000 0.458 305 D N -0.109 120.249 120.400 -0.070 0.000 2.144 305 D HA -0.146 4.495 4.640 0.002 0.000 0.199 305 D C 1.771 178.042 176.300 -0.047 0.000 0.984 305 D CA 1.156 55.139 54.000 -0.029 0.000 0.834 305 D CB -0.066 40.754 40.800 0.033 0.000 0.955 305 D HN 0.348 nan 8.370 nan 0.000 0.465 306 K N 0.922 121.275 120.400 -0.078 0.000 2.097 306 K HA -0.101 4.221 4.320 0.002 0.000 0.206 306 K C 1.488 178.054 176.600 -0.057 0.000 1.049 306 K CA 1.009 57.255 56.287 -0.069 0.000 0.933 306 K CB 0.137 32.584 32.500 -0.090 0.000 0.717 306 K HN -0.029 nan 8.250 nan 0.000 0.442 307 K N 0.216 120.577 120.400 -0.065 0.000 2.555 307 K HA -0.016 4.305 4.320 0.002 0.000 0.193 307 K C 0.292 176.869 176.600 -0.038 0.000 1.032 307 K CA 0.413 56.670 56.287 -0.050 0.000 1.004 307 K CB 0.145 32.612 32.500 -0.055 0.000 0.804 307 K HN 0.147 nan 8.250 nan 0.000 0.496 308 N N 1.079 119.757 118.700 -0.036 0.000 2.291 308 N HA -0.025 4.716 4.740 0.002 0.000 0.244 308 N C -0.909 174.585 175.510 -0.026 0.000 1.216 308 N CA 0.028 53.060 53.050 -0.029 0.000 0.879 308 N CB 0.630 39.099 38.487 -0.029 0.000 1.167 308 N HN 0.071 nan 8.380 nan 0.000 0.515 309 D N 0.863 121.247 120.400 -0.027 0.000 2.702 309 D HA -0.220 4.421 4.640 0.002 0.000 0.233 309 D C -0.613 175.673 176.300 -0.023 0.000 1.164 309 D CA 0.672 54.658 54.000 -0.023 0.000 0.638 309 D CB -0.890 39.898 40.800 -0.019 0.000 1.041 309 D HN 0.474 nan 8.370 nan 0.000 0.422 310 I N 0.025 120.580 120.570 -0.025 0.000 2.689 310 I HA 0.490 4.661 4.170 0.002 0.000 0.299 310 I C -0.971 175.126 176.117 -0.033 0.000 1.059 310 I CA -0.967 60.318 61.300 -0.025 0.000 1.055 310 I CB 1.804 39.792 38.000 -0.019 0.000 1.243 310 I HN -0.088 nan 8.210 nan 0.000 0.425 311 E N 5.783 125.951 120.200 -0.053 0.000 2.437 311 E HA 0.562 4.913 4.350 0.002 0.000 0.238 311 E C 0.328 176.833 176.600 -0.158 0.000 0.969 311 E CA 0.134 56.473 56.400 -0.103 0.000 0.759 311 E CB 1.202 30.829 29.700 -0.122 0.000 1.283 311 E HN 0.799 nan 8.360 nan 0.000 0.416 312 A N 4.299 127.063 122.820 -0.093 0.000 2.557 312 A HA -0.380 3.941 4.320 0.002 0.000 0.260 312 A C 1.426 178.949 177.584 -0.102 0.000 2.292 312 A CA 3.795 55.773 52.037 -0.098 0.000 1.035 312 A CB -0.960 17.975 19.000 -0.108 0.000 0.477 312 A HN 0.855 nan 8.150 nan 0.000 0.426 313 Q N -5.674 114.028 119.800 -0.165 0.000 7.763 313 Q HA -0.046 4.295 4.340 0.002 0.000 0.364 313 Q C 1.119 177.180 176.000 0.103 0.000 0.928 313 Q CA 0.960 56.708 55.803 -0.091 0.000 0.563 313 Q CB -1.154 27.567 28.738 -0.028 0.000 0.259 313 Q HN 0.537 nan 8.270 nan 0.000 0.878 314 W N 1.627 123.047 121.300 0.199 0.000 2.699 314 W HA 0.225 4.886 4.660 0.002 0.000 0.249 314 W C 0.385 177.121 176.519 0.361 0.000 1.280 314 W CA 1.530 59.047 57.345 0.286 0.000 1.345 314 W CB 0.030 29.657 29.460 0.278 0.000 1.128 314 W HN 0.619 nan 8.180 nan 0.000 0.642 315 H N -2.199 117.025 119.070 0.256 0.000 1.452 315 H HA -0.302 4.254 4.556 0.001 0.000 0.090 315 H C 1.184 176.669 175.328 0.262 0.000 0.644 315 H CA 0.777 56.955 56.048 0.216 0.000 1.901 315 H CB -1.434 28.433 29.762 0.176 0.000 2.257 315 H HN -0.160 nan 8.280 nan 0.000 0.961 316 D N 0.723 121.373 120.400 0.415 0.000 2.204 316 D HA -0.185 4.456 4.640 0.002 0.000 0.189 316 D C 1.916 178.375 176.300 0.265 0.000 1.006 316 D CA 2.284 56.467 54.000 0.305 0.000 0.855 316 D CB -0.232 40.698 40.800 0.218 0.000 0.946 316 D HN 0.560 nan 8.370 nan 0.000 0.448 317 E N -0.152 120.201 120.200 0.256 0.000 2.086 317 E HA -0.211 4.140 4.350 0.002 0.000 0.200 317 E C 2.215 178.890 176.600 0.124 0.000 1.012 317 E CA 1.330 57.832 56.400 0.171 0.000 0.812 317 E CB -0.257 29.558 29.700 0.193 0.000 0.743 317 E HN 0.169 nan 8.360 nan 0.000 0.453 318 S N 0.144 115.949 115.700 0.176 0.000 2.407 318 S HA -0.195 4.276 4.470 0.002 0.000 0.235 318 S C 1.663 176.156 174.600 -0.178 0.000 1.036 318 S CA 1.214 59.428 58.200 0.024 0.000 1.013 318 S CB -0.333 62.847 63.200 -0.033 0.000 0.820 318 S HN 0.369 nan 8.310 nan 0.000 0.476 319 H N -0.888 118.220 119.070 0.063 0.000 2.486 319 H HA 0.228 4.785 4.556 0.002 0.000 0.287 319 H C 2.051 177.368 175.328 -0.020 0.000 1.010 319 H CA 0.456 56.509 56.048 0.009 0.000 1.324 319 H CB -0.366 29.394 29.762 -0.003 0.000 1.446 319 H HN 0.233 nan 8.280 nan 0.000 0.537 320 L N 1.483 122.759 121.223 0.088 0.000 2.056 320 L HA -0.094 4.247 4.340 0.002 0.000 0.207 320 L C 1.932 178.895 176.870 0.154 0.000 1.078 320 L CA 1.231 56.089 54.840 0.030 0.000 0.749 320 L CB -0.525 41.579 42.059 0.076 0.000 0.901 320 L HN 0.120 nan 8.230 nan 0.000 0.433 321 N N -0.382 118.382 118.700 0.106 0.000 2.289 321 N HA -0.206 4.535 4.740 0.002 0.000 0.184 321 N C 1.789 177.284 175.510 -0.025 0.000 1.016 321 N CA 0.943 54.053 53.050 0.100 0.000 0.872 321 N CB 0.038 38.469 38.487 -0.093 0.000 0.973 321 N HN 0.226 nan 8.380 nan 0.000 0.433 322 K N 0.204 120.558 120.400 -0.076 0.000 2.167 322 K HA -0.069 4.253 4.320 0.002 0.000 0.203 322 K C 1.892 178.431 176.600 -0.101 0.000 1.052 322 K CA 0.644 56.856 56.287 -0.126 0.000 0.956 322 K CB -0.464 31.973 32.500 -0.106 0.000 0.735 322 K HN 0.129 nan 8.250 nan 0.000 0.451 323 Y N -0.145 120.035 120.300 -0.200 0.000 2.184 323 Y HA 0.030 4.582 4.550 0.003 0.000 0.290 323 Y C 1.029 176.700 175.900 -0.381 0.000 1.129 323 Y CA 1.397 59.297 58.100 -0.335 0.000 1.144 323 Y CB -0.257 37.892 38.460 -0.518 0.000 0.995 323 Y HN 0.026 nan 8.280 nan 0.000 0.513 324 F N -0.398 119.599 119.950 0.077 0.000 2.802 324 F HA -0.020 4.508 4.527 0.001 0.000 0.302 324 F C 1.571 177.300 175.800 -0.119 0.000 1.211 324 F CA 0.018 57.964 58.000 -0.089 0.000 1.431 324 F CB 0.079 38.830 39.000 -0.415 0.000 1.114 324 F HN 0.209 nan 8.300 nan 0.000 0.567 325 L N -0.641 120.562 121.223 -0.033 0.000 2.362 325 L HA 0.147 4.488 4.340 0.002 0.000 0.204 325 L C 1.645 178.398 176.870 -0.194 0.000 1.060 325 L CA 1.467 56.254 54.840 -0.088 0.000 0.827 325 L CB -0.422 41.564 42.059 -0.121 0.000 1.027 325 L HN 0.054 nan 8.230 nan 0.000 0.474 326 L N -0.128 120.937 121.223 -0.264 0.000 2.131 326 L HA 0.045 4.386 4.340 0.002 0.000 0.206 326 L C 0.203 176.870 176.870 -0.339 0.000 1.087 326 L CA 0.493 55.160 54.840 -0.289 0.000 0.767 326 L CB -0.318 41.547 42.059 -0.323 0.000 0.917 326 L HN 0.250 nan 8.230 nan 0.000 0.441 327 N N 1.331 119.760 118.700 -0.451 0.000 2.706 327 N HA 0.155 4.896 4.740 0.002 0.000 0.240 327 N C -0.808 174.569 175.510 -0.223 0.000 1.039 327 N CA -0.243 52.577 53.050 -0.384 0.000 0.888 327 N CB 1.032 39.162 38.487 -0.595 0.000 1.128 327 N HN 0.073 nan 8.380 nan 0.000 0.512 328 K N 2.151 122.364 120.400 -0.312 0.000 2.484 328 K HA 0.098 4.419 4.320 0.002 0.000 0.280 328 K C -2.069 174.461 176.600 -0.117 0.000 1.013 328 K CA -0.818 55.182 56.287 -0.478 0.000 1.029 328 K CB 0.353 32.159 32.500 -1.157 0.000 0.902 328 K HN 0.325 nan 8.250 nan 0.000 0.481 329 P HA 0.002 nan 4.420 nan 0.000 0.275 329 P C 0.691 178.139 177.300 0.248 0.000 1.227 329 P CA -0.097 63.111 63.100 0.179 0.000 0.781 329 P CB 0.555 32.227 31.700 -0.048 0.000 0.906 330 T N -0.576 114.084 114.554 0.177 0.000 3.035 330 T HA -0.038 4.313 4.350 0.002 0.000 0.268 330 T C 0.588 175.365 174.700 0.127 0.000 1.109 330 T CA 0.803 63.012 62.100 0.180 0.000 1.119 330 T CB -0.023 68.923 68.868 0.129 0.000 0.900 330 T HN 0.494 nan 8.240 nan 0.000 0.503 331 K N 0.088 120.525 120.400 0.061 0.000 2.543 331 K HA 0.575 4.896 4.320 0.002 0.000 0.255 331 K C -2.018 174.523 176.600 -0.099 0.000 0.934 331 K CA -0.902 55.363 56.287 -0.036 0.000 0.810 331 K CB 1.796 34.243 32.500 -0.089 0.000 1.315 331 K HN 0.185 nan 8.250 nan 0.000 0.433 332 I N 5.262 125.738 120.570 -0.156 0.000 2.433 332 I HA 0.318 4.489 4.170 0.002 0.000 0.292 332 I C -0.369 175.564 176.117 -0.306 0.000 1.001 332 I CA -1.053 60.121 61.300 -0.210 0.000 1.119 332 I CB 1.640 39.510 38.000 -0.216 0.000 1.289 332 I HN 0.430 nan 8.210 nan 0.000 0.438 333 L N 4.715 125.750 121.223 -0.313 0.000 2.326 333 L HA 0.298 4.639 4.340 0.002 0.000 0.278 333 L C 0.831 177.445 176.870 -0.427 0.000 1.092 333 L CA -0.185 54.380 54.840 -0.457 0.000 0.810 333 L CB 1.418 43.201 42.059 -0.460 0.000 1.153 333 L HN 0.661 nan 8.230 nan 0.000 0.439 334 S N 3.668 119.035 115.700 -0.554 0.000 2.572 334 S HA 0.117 4.588 4.470 0.002 0.000 0.267 334 S C -1.795 172.524 174.600 -0.468 0.000 1.361 334 S CA -0.751 56.904 58.200 -0.909 0.000 1.009 334 S CB 0.631 63.084 63.200 -1.246 0.000 0.888 334 S HN 0.439 nan 8.310 nan 0.000 0.553 335 P HA 0.102 nan 4.420 nan 0.000 0.259 335 P C 0.020 177.295 177.300 -0.042 0.000 1.307 335 P CA 0.584 63.602 63.100 -0.135 0.000 0.768 335 P CB -0.127 31.592 31.700 0.032 0.000 1.199 336 E N -2.033 118.120 120.200 -0.077 0.000 2.290 336 E HA 0.006 4.357 4.350 0.002 0.000 0.197 336 E C 0.507 177.017 176.600 -0.150 0.000 0.948 336 E CA 0.353 56.705 56.400 -0.081 0.000 0.895 336 E CB -0.193 29.438 29.700 -0.116 0.000 0.865 336 E HN 0.334 nan 8.360 nan 0.000 0.486 337 Y N 0.489 120.733 120.300 -0.093 0.000 2.506 337 Y HA 0.146 4.696 4.550 0.001 0.000 0.335 337 Y C 0.896 176.802 175.900 0.010 0.000 1.218 337 Y CA 0.091 58.175 58.100 -0.025 0.000 1.260 337 Y CB -0.626 37.773 38.460 -0.101 0.000 1.085 337 Y HN 0.256 nan 8.280 nan 0.000 0.495 338 C N 0.000 119.339 119.300 0.066 0.000 2.653 338 C HA 0.000 4.461 4.460 0.002 0.000 0.325 338 C CA 0.000 nan 59.018 nan 0.000 1.963 338 C CB 0.000 nan 27.740 nan 0.000 2.134 338 C HN 0.000 nan 8.230 nan 0.000 0.568