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 2cvo_1_A DATA FIRST_RESID 68 DATA SEQUENCE KSGEEVRIAV LGASGYTGAE IVRLLANHPQ FRIKVMTADR KAGEQFGSVF DATA SEQUENCE PHLITQDLPN LVAVKDADFS NVDAVFCXLP HGTTQEIIKG LPQELKIVDL DATA SEQUENCE SADFRLRDIN EYAEWYGHSH RAPELQQEAV YGLTEVLRNE IRNARLVANP DATA SEQUENCE GCYPTSIQLP LVPLIKAKLI KVSNIIIDAK SGVSGAGRGA KEANLYTEIA DATA SEQUENCE EGIHAYGIKG HRHVPEIEQG LSEAAESKVT ISFTPNLICM KRGMQSTMFV DATA SEQUENCE EMAPGVTAND LYQHLKSTYE GEEFVKLLNG SSVPHTRHVV GSNYCFMNVF DATA SEQUENCE EDRIPGRAII ISVIDNLVKG ASGQAVQNLN LMMGLPENTG LQYQPLFP 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 68 K HA 0.000 nan 4.320 nan 0.000 0.191 68 K C 0.000 176.618 176.600 0.030 0.000 0.988 68 K CA 0.000 56.310 56.287 0.038 0.000 0.838 68 K CB 0.000 32.525 32.500 0.041 0.000 1.064 69 S N 0.343 116.062 115.700 0.032 0.000 2.621 69 S HA 0.597 5.067 4.470 0.000 0.000 0.302 69 S C 0.153 174.775 174.600 0.038 0.000 1.093 69 S CA -0.673 57.542 58.200 0.025 0.000 1.017 69 S CB 1.669 64.874 63.200 0.009 0.000 1.077 69 S HN 0.733 nan 8.310 nan 0.000 0.517 70 G N 1.409 110.227 108.800 0.030 0.000 2.281 70 G HA2 0.130 4.090 3.960 0.000 0.000 0.236 70 G HA3 0.130 4.090 3.960 0.000 0.000 0.236 70 G C -0.245 174.684 174.900 0.048 0.000 1.053 70 G CA 0.387 45.507 45.100 0.034 0.000 0.874 70 G HN 0.690 nan 8.290 nan 0.000 0.450 71 E N -0.214 120.014 120.200 0.047 0.000 4.675 71 E HA -0.171 4.179 4.350 0.000 0.000 0.163 71 E C 0.268 176.916 176.600 0.080 0.000 1.720 71 E CA 1.117 57.550 56.400 0.056 0.000 1.052 71 E CB -0.538 29.196 29.700 0.057 0.000 1.047 71 E HN 0.919 nan 8.360 nan 0.000 0.344 72 E N 1.275 121.517 120.200 0.069 0.000 2.283 72 E HA 0.393 4.743 4.350 0.000 0.000 0.278 72 E C -0.518 176.125 176.600 0.071 0.000 1.027 72 E CA -0.652 55.799 56.400 0.085 0.000 0.843 72 E CB 1.017 30.754 29.700 0.061 0.000 1.062 72 E HN 0.136 nan 8.360 nan 0.000 0.401 73 V N 5.642 125.612 119.914 0.093 0.000 2.347 73 V HA 0.308 4.428 4.120 0.000 0.000 0.280 73 V C -0.041 176.019 176.094 -0.056 0.000 1.021 73 V CA -0.674 61.629 62.300 0.005 0.000 0.847 73 V CB 1.187 32.998 31.823 -0.020 0.000 0.990 73 V HN 0.691 nan 8.190 nan 0.000 0.444 74 R N 5.229 125.687 120.500 -0.071 0.000 2.296 74 R HA 0.430 4.770 4.340 0.000 0.000 0.323 74 R C -0.726 175.500 176.300 -0.123 0.000 1.067 74 R CA -0.307 55.751 56.100 -0.070 0.000 0.946 74 R CB 0.483 30.756 30.300 -0.046 0.000 0.991 74 R HN 0.472 nan 8.270 nan 0.000 0.448 75 I N 2.085 122.586 120.570 -0.115 0.000 2.437 75 I HA 0.406 4.576 4.170 0.000 0.000 0.298 75 I C 0.363 176.449 176.117 -0.052 0.000 0.984 75 I CA -0.818 60.401 61.300 -0.136 0.000 1.214 75 I CB 1.562 39.502 38.000 -0.099 0.000 1.365 75 I HN 0.618 nan 8.210 nan 0.000 0.469 76 A N 6.076 128.877 122.820 -0.032 0.000 2.342 76 A HA 0.770 5.090 4.320 0.000 0.000 0.323 76 A C -0.901 176.736 177.584 0.088 0.000 1.125 76 A CA -0.494 51.567 52.037 0.039 0.000 0.785 76 A CB 1.449 20.534 19.000 0.142 0.000 1.221 76 A HN 0.408 nan 8.150 nan 0.000 0.463 77 V N 3.909 123.876 119.914 0.088 0.000 2.376 77 V HA 0.321 4.441 4.120 0.000 0.000 0.287 77 V C -0.435 175.719 176.094 0.101 0.000 1.015 77 V CA -0.234 62.140 62.300 0.122 0.000 0.834 77 V CB 0.989 32.850 31.823 0.063 0.000 1.001 77 V HN 0.750 nan 8.190 nan 0.000 0.428 78 L N 4.099 125.401 121.223 0.131 0.000 2.276 78 L HA 0.710 5.050 4.340 0.000 0.000 0.286 78 L C 1.079 178.015 176.870 0.111 0.000 1.061 78 L CA -0.267 54.646 54.840 0.122 0.000 0.807 78 L CB 1.105 43.249 42.059 0.141 0.000 1.177 78 L HN 0.915 nan 8.230 nan 0.000 0.429 79 G N 2.616 111.477 108.800 0.102 0.000 2.470 79 G HA2 -0.144 3.816 3.960 0.000 0.000 0.286 79 G HA3 -0.144 3.816 3.960 0.000 0.000 0.286 79 G C 0.464 175.439 174.900 0.125 0.000 1.115 79 G CA 0.058 45.219 45.100 0.101 0.000 1.122 79 G HN 0.927 nan 8.290 nan 0.000 0.522 80 A N 0.036 122.951 122.820 0.158 0.000 2.308 80 A HA 0.551 4.871 4.320 0.000 0.000 0.217 80 A C 2.251 180.101 177.584 0.443 0.000 1.216 80 A CA 1.465 53.641 52.037 0.232 0.000 0.864 80 A CB -0.139 18.940 19.000 0.132 0.000 0.902 80 A HN 1.779 nan 8.150 nan 0.000 0.499 81 S N -0.748 115.144 115.700 0.320 0.000 2.561 81 S HA 0.260 4.730 4.470 0.000 0.000 0.225 81 S C 1.097 175.861 174.600 0.274 0.000 0.977 81 S CA 0.389 58.762 58.200 0.289 0.000 0.926 81 S CB -0.274 62.986 63.200 0.100 0.000 0.769 81 S HN 0.564 nan 8.310 nan 0.000 0.533 82 G N -0.343 108.607 108.800 0.250 0.000 2.568 82 G HA2 0.478 4.438 3.960 0.000 0.000 0.293 82 G HA3 0.478 4.438 3.960 0.000 0.000 0.293 82 G C 0.042 175.111 174.900 0.282 0.000 1.347 82 G CA -0.719 44.471 45.100 0.150 0.000 1.039 82 G HN 0.146 nan 8.290 nan 0.000 0.523 83 Y N -0.236 120.188 120.300 0.207 0.000 2.274 83 Y HA -0.076 4.474 4.550 0.000 0.000 0.290 83 Y C 3.313 179.194 175.900 -0.032 0.000 1.145 83 Y CA 1.475 59.608 58.100 0.055 0.000 1.203 83 Y CB -1.023 37.464 38.460 0.044 0.000 0.984 83 Y HN 0.372 nan 8.280 nan 0.000 0.533 84 T N -0.548 114.101 114.554 0.160 0.000 2.652 84 T HA -0.206 4.145 4.350 0.000 0.000 0.267 84 T C 2.324 177.032 174.700 0.013 0.000 1.039 84 T CA 1.727 63.862 62.100 0.059 0.000 1.153 84 T CB -0.983 67.921 68.868 0.059 0.000 0.863 84 T HN 0.550 nan 8.240 nan 0.000 0.428 85 G N 1.025 109.869 108.800 0.073 0.000 2.440 85 G HA2 -0.069 3.891 3.960 0.000 0.000 0.218 85 G HA3 -0.069 3.891 3.960 0.000 0.000 0.218 85 G C 1.850 176.779 174.900 0.049 0.000 1.154 85 G CA 1.001 46.148 45.100 0.078 0.000 0.767 85 G HN 0.595 nan 8.290 nan 0.000 0.552 86 A N 0.572 123.379 122.820 -0.021 0.000 1.908 86 A HA -0.055 4.266 4.320 0.000 0.000 0.218 86 A C 2.252 179.769 177.584 -0.113 0.000 1.181 86 A CA 2.015 53.916 52.037 -0.227 0.000 0.627 86 A CB -0.351 18.100 19.000 -0.916 0.000 0.818 86 A HN 0.281 nan 8.150 nan 0.000 0.445 87 E N -0.089 120.044 120.200 -0.112 0.000 2.110 87 E HA -0.136 4.214 4.350 0.000 0.000 0.193 87 E C 1.968 178.475 176.600 -0.155 0.000 0.988 87 E CA 0.957 57.280 56.400 -0.128 0.000 0.804 87 E CB -0.374 29.247 29.700 -0.131 0.000 0.745 87 E HN 0.740 nan 8.360 nan 0.000 0.458 88 I N 0.308 120.770 120.570 -0.180 0.000 2.226 88 I HA -0.253 3.917 4.170 0.000 0.000 0.245 88 I C 2.392 178.405 176.117 -0.173 0.000 1.100 88 I CA 0.700 61.844 61.300 -0.260 0.000 1.374 88 I CB -0.285 37.507 38.000 -0.347 0.000 1.057 88 I HN -0.055 nan 8.210 nan 0.000 0.413 89 V N 0.858 120.690 119.914 -0.135 0.000 2.287 89 V HA -0.319 3.801 4.120 0.000 0.000 0.248 89 V C 2.650 178.703 176.094 -0.067 0.000 1.053 89 V CA 2.124 64.357 62.300 -0.111 0.000 1.027 89 V CB -0.797 30.961 31.823 -0.107 0.000 0.646 89 V HN 0.426 nan 8.190 nan 0.000 0.447 90 R N -0.263 120.198 120.500 -0.064 0.000 2.091 90 R HA -0.162 4.179 4.340 0.000 0.000 0.238 90 R C 2.272 178.529 176.300 -0.072 0.000 1.136 90 R CA 1.757 57.822 56.100 -0.058 0.000 0.959 90 R CB -0.282 29.979 30.300 -0.065 0.000 0.856 90 R HN 0.468 nan 8.270 nan 0.000 0.437 91 L N 0.433 121.596 121.223 -0.100 0.000 2.056 91 L HA -0.157 4.183 4.340 0.000 0.000 0.207 91 L C 2.409 179.282 176.870 0.005 0.000 1.078 91 L CA 1.011 55.802 54.840 -0.082 0.000 0.749 91 L CB -0.370 41.615 42.059 -0.123 0.000 0.901 91 L HN 0.275 nan 8.230 nan 0.000 0.433 92 L N -0.220 121.016 121.223 0.021 0.000 2.275 92 L HA -0.121 4.220 4.340 0.000 0.000 0.215 92 L C 2.733 179.666 176.870 0.105 0.000 1.119 92 L CA 0.722 55.630 54.840 0.113 0.000 0.790 92 L CB -0.706 41.417 42.059 0.107 0.000 0.919 92 L HN 0.238 nan 8.230 nan 0.000 0.443 93 A N -0.172 122.676 122.820 0.047 0.000 2.121 93 A HA -0.219 4.101 4.320 0.000 0.000 0.218 93 A C 1.986 179.602 177.584 0.054 0.000 1.154 93 A CA 1.630 53.693 52.037 0.044 0.000 0.679 93 A CB -0.696 18.317 19.000 0.022 0.000 0.795 93 A HN 0.574 nan 8.150 nan 0.000 0.458 94 N N -1.624 117.109 118.700 0.055 0.000 2.299 94 N HA -0.059 4.681 4.740 0.000 0.000 0.187 94 N C -0.013 175.511 175.510 0.023 0.000 1.099 94 N CA -0.180 52.893 53.050 0.040 0.000 0.867 94 N CB 0.017 38.523 38.487 0.032 0.000 0.974 94 N HN 0.471 nan 8.380 nan 0.000 0.477 95 H N 2.354 121.411 119.070 -0.022 0.000 2.782 95 H HA 0.162 4.718 4.556 0.000 0.000 0.285 95 H C -1.613 173.697 175.328 -0.031 0.000 1.093 95 H CA -1.672 54.335 56.048 -0.068 0.000 1.410 95 H CB 1.732 31.437 29.762 -0.096 0.000 1.439 95 H HN 0.233 nan 8.280 nan 0.000 0.469 96 P HA -0.118 nan 4.420 nan 0.000 0.223 96 P C 0.429 177.816 177.300 0.144 0.000 1.144 96 P CA 1.050 64.169 63.100 0.031 0.000 0.783 96 P CB 0.754 32.420 31.700 -0.057 0.000 0.771 97 Q N -1.952 118.056 119.800 0.346 0.000 2.580 97 Q HA 0.191 4.531 4.340 0.000 0.000 0.239 97 Q C 0.378 176.614 176.000 0.393 0.000 0.873 97 Q CA 0.073 56.074 55.803 0.330 0.000 0.951 97 Q CB -0.089 28.843 28.738 0.323 0.000 1.172 97 Q HN 0.050 nan 8.270 nan 0.000 0.616 98 F N 2.117 122.081 119.950 0.022 0.000 2.578 98 F HA 0.230 4.758 4.527 0.000 0.000 0.381 98 F C 0.562 176.344 175.800 -0.031 0.000 1.069 98 F CA 0.189 58.076 58.000 -0.189 0.000 1.231 98 F CB 0.200 38.873 39.000 -0.544 0.000 1.086 98 F HN -0.085 nan 8.300 nan 0.000 0.564 99 R N 4.376 124.957 120.500 0.134 0.000 2.502 99 R HA 0.388 4.728 4.340 0.000 0.000 0.298 99 R C -0.687 175.627 176.300 0.024 0.000 1.018 99 R CA -0.756 55.391 56.100 0.077 0.000 0.899 99 R CB 1.915 32.253 30.300 0.064 0.000 1.181 99 R HN 0.575 nan 8.270 nan 0.000 0.444 100 I N 4.315 124.893 120.570 0.014 0.000 2.598 100 I HA -0.050 4.121 4.170 0.000 0.000 0.284 100 I C 1.367 177.463 176.117 -0.034 0.000 1.140 100 I CA 0.540 61.828 61.300 -0.020 0.000 1.420 100 I CB 0.613 38.580 38.000 -0.055 0.000 1.387 100 I HN 0.299 nan 8.210 nan 0.000 0.553 101 K N 4.845 125.220 120.400 -0.042 0.000 2.474 101 K HA 0.327 4.648 4.320 0.000 0.000 0.204 101 K C -0.501 176.062 176.600 -0.063 0.000 1.220 101 K CA 0.421 56.680 56.287 -0.047 0.000 0.966 101 K CB 1.129 33.602 32.500 -0.045 0.000 1.049 101 K HN 0.387 nan 8.250 nan 0.000 0.554 102 V N 2.033 121.907 119.914 -0.066 0.000 2.733 102 V HA 0.484 4.604 4.120 0.000 0.000 0.306 102 V C -0.804 175.256 176.094 -0.058 0.000 1.084 102 V CA -0.644 61.609 62.300 -0.078 0.000 0.905 102 V CB 2.280 34.029 31.823 -0.124 0.000 1.010 102 V HN 0.009 nan 8.190 nan 0.000 0.424 103 M N 3.819 123.384 119.600 -0.057 0.000 2.386 103 M HA 0.631 5.111 4.480 0.000 0.000 0.293 103 M C -0.569 175.733 176.300 0.004 0.000 1.120 103 M CA -0.404 54.871 55.300 -0.042 0.000 0.909 103 M CB 2.777 35.304 32.600 -0.121 0.000 1.661 103 M HN 0.813 nan 8.290 nan 0.000 0.452 104 T N -0.093 114.484 114.554 0.040 0.000 2.893 104 T HA 0.952 5.302 4.350 0.000 0.000 0.291 104 T C -0.969 173.781 174.700 0.084 0.000 1.028 104 T CA -0.788 61.345 62.100 0.055 0.000 0.995 104 T CB 2.220 71.121 68.868 0.055 0.000 1.051 104 T HN 0.850 nan 8.240 nan 0.000 0.470 105 A N 2.139 125.004 122.820 0.075 0.000 2.488 105 A HA 0.648 4.968 4.320 0.000 0.000 0.298 105 A C 0.011 177.624 177.584 0.049 0.000 1.044 105 A CA -0.775 51.307 52.037 0.076 0.000 0.693 105 A CB 1.400 20.456 19.000 0.093 0.000 1.272 105 A HN 0.764 nan 8.150 nan 0.000 0.402 106 D N 1.226 121.650 120.400 0.039 0.000 2.096 106 D HA -0.085 4.555 4.640 0.000 0.000 0.207 106 D C 1.509 177.818 176.300 0.016 0.000 0.976 106 D CA 1.736 55.752 54.000 0.027 0.000 0.875 106 D CB -0.072 40.742 40.800 0.023 0.000 1.009 106 D HN 0.730 nan 8.370 nan 0.000 0.449 107 R N 0.455 120.959 120.500 0.007 0.000 3.732 107 R HA 0.269 4.609 4.340 0.000 0.000 0.258 107 R C 0.019 176.314 176.300 -0.009 0.000 1.661 107 R CA 0.110 56.208 56.100 -0.003 0.000 1.424 107 R CB -0.138 30.155 30.300 -0.010 0.000 1.308 107 R HN 0.016 nan 8.270 nan 0.000 0.634 108 K N 0.245 120.646 120.400 0.001 0.000 2.887 108 K HA 0.183 4.504 4.320 0.000 0.000 0.165 108 K C -0.810 175.801 176.600 0.017 0.000 1.121 108 K CA -0.132 56.154 56.287 -0.003 0.000 1.128 108 K CB 1.473 33.964 32.500 -0.015 0.000 0.763 108 K HN 0.339 nan 8.250 nan 0.000 0.422 109 A N -0.038 122.793 122.820 0.018 0.000 2.407 109 A HA 0.571 4.892 4.320 0.000 0.000 0.248 109 A C 1.315 178.911 177.584 0.019 0.000 1.082 109 A CA 1.153 53.204 52.037 0.024 0.000 0.785 109 A CB -0.003 19.008 19.000 0.019 0.000 1.020 109 A HN 0.578 nan 8.150 nan 0.000 0.489 110 G N 0.935 109.750 108.800 0.024 0.000 2.268 110 G HA2 -0.218 3.742 3.960 0.000 0.000 0.240 110 G HA3 -0.218 3.742 3.960 0.000 0.000 0.240 110 G C 0.179 175.094 174.900 0.024 0.000 1.010 110 G CA 0.510 45.621 45.100 0.019 0.000 0.618 110 G HN 0.886 nan 8.290 nan 0.000 0.516 111 E N 0.625 120.842 120.200 0.028 0.000 2.392 111 E HA 0.407 4.757 4.350 0.000 0.000 0.256 111 E C 0.370 177.005 176.600 0.058 0.000 1.145 111 E CA -0.256 56.161 56.400 0.027 0.000 0.929 111 E CB 0.525 30.230 29.700 0.007 0.000 0.998 111 E HN 0.433 nan 8.360 nan 0.000 0.442 112 Q N 1.123 120.953 119.800 0.050 0.000 2.267 112 Q HA 0.051 4.391 4.340 0.000 0.000 0.255 112 Q C -0.042 176.031 176.000 0.122 0.000 0.923 112 Q CA -0.324 55.530 55.803 0.085 0.000 0.925 112 Q CB 0.531 29.302 28.738 0.054 0.000 1.195 112 Q HN 0.581 nan 8.270 nan 0.000 0.417 113 F N 3.201 123.172 119.950 0.035 0.000 2.161 113 F HA -0.038 4.489 4.527 0.000 0.000 0.300 113 F C 1.766 177.616 175.800 0.083 0.000 1.089 113 F CA 2.083 60.127 58.000 0.073 0.000 1.282 113 F CB -0.181 38.868 39.000 0.081 0.000 1.010 113 F HN 0.808 nan 8.300 nan 0.000 0.485 114 G N -1.623 107.254 108.800 0.129 0.000 2.498 114 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 114 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 114 G C 1.731 176.617 174.900 -0.023 0.000 1.119 114 G CA 0.977 46.104 45.100 0.046 0.000 0.766 114 G HN 0.410 nan 8.290 nan 0.000 0.552 115 S N -0.528 115.143 115.700 -0.049 0.000 2.458 115 S HA 0.028 4.498 4.470 0.000 0.000 0.223 115 S C 2.382 176.881 174.600 -0.168 0.000 1.019 115 S CA 0.489 58.642 58.200 -0.077 0.000 0.937 115 S CB 0.255 63.424 63.200 -0.052 0.000 0.788 115 S HN 0.199 nan 8.310 nan 0.000 0.511 116 V N 0.070 119.816 119.914 -0.281 0.000 2.407 116 V HA 0.120 4.240 4.120 0.000 0.000 0.245 116 V C 0.050 175.699 176.094 -0.742 0.000 1.041 116 V CA 1.141 63.130 62.300 -0.519 0.000 1.040 116 V CB -0.352 31.104 31.823 -0.612 0.000 0.671 116 V HN 0.384 nan 8.190 nan 0.000 0.455 117 F N -0.123 119.625 119.950 -0.336 0.000 2.552 117 F HA 0.432 4.960 4.527 0.000 0.000 0.369 117 F C -1.870 173.894 175.800 -0.060 0.000 1.112 117 F CA -2.405 55.510 58.000 -0.143 0.000 1.129 117 F CB 1.199 40.067 39.000 -0.220 0.000 1.360 117 F HN 0.005 nan 8.300 nan 0.000 0.473 118 P HA -0.225 nan 4.420 nan 0.000 0.220 118 P C 1.657 179.043 177.300 0.142 0.000 1.144 118 P CA 1.478 64.640 63.100 0.104 0.000 0.800 118 P CB -0.159 31.588 31.700 0.078 0.000 0.772 119 H N -1.105 118.025 119.070 0.101 0.000 2.546 119 H HA 0.064 4.620 4.556 0.000 0.000 0.277 119 H C 1.056 176.434 175.328 0.084 0.000 1.004 119 H CA 0.749 56.846 56.048 0.081 0.000 1.231 119 H CB -0.845 28.961 29.762 0.073 0.000 1.382 119 H HN 0.214 nan 8.280 nan 0.000 0.580 120 L N 0.865 121.882 121.223 -0.342 0.000 2.910 120 L HA 0.217 4.558 4.340 0.000 0.000 0.252 120 L C 2.064 178.919 176.870 -0.024 0.000 1.195 120 L CA -0.167 54.535 54.840 -0.231 0.000 1.003 120 L CB 0.244 42.167 42.059 -0.226 0.000 1.328 120 L HN 0.118 nan 8.230 nan 0.000 0.540 121 I N 0.668 121.239 120.570 0.001 0.000 2.530 121 I HA -0.297 3.873 4.170 0.000 0.000 0.257 121 I C 2.300 178.436 176.117 0.032 0.000 1.179 121 I CA 1.865 63.183 61.300 0.030 0.000 1.440 121 I CB 0.325 38.344 38.000 0.031 0.000 1.087 121 I HN 0.460 nan 8.210 nan 0.000 0.440 122 T N -1.990 112.578 114.554 0.024 0.000 3.100 122 T HA 0.067 4.418 4.350 0.000 0.000 0.253 122 T C 0.869 175.585 174.700 0.027 0.000 1.118 122 T CA -0.222 61.894 62.100 0.026 0.000 1.058 122 T CB -0.053 68.829 68.868 0.025 0.000 0.953 122 T HN 0.149 nan 8.240 nan 0.000 0.515 123 Q N 2.645 122.463 119.800 0.030 0.000 2.279 123 Q HA 0.284 4.624 4.340 0.000 0.000 0.256 123 Q C -0.831 175.189 176.000 0.034 0.000 0.937 123 Q CA -0.226 55.595 55.803 0.029 0.000 0.933 123 Q CB 1.331 30.084 28.738 0.025 0.000 1.189 123 Q HN 0.427 nan 8.270 nan 0.000 0.417 124 D N 3.452 123.866 120.400 0.023 0.000 2.383 124 D HA 0.253 4.893 4.640 0.000 0.000 0.245 124 D C -0.957 175.349 176.300 0.009 0.000 1.263 124 D CA 0.155 54.167 54.000 0.020 0.000 0.936 124 D CB -0.109 40.700 40.800 0.016 0.000 1.053 124 D HN 0.317 nan 8.370 nan 0.000 0.507 125 L N 4.287 125.518 121.223 0.013 0.000 2.333 125 L HA 0.605 4.945 4.340 0.000 0.000 0.263 125 L C -1.940 174.928 176.870 -0.003 0.000 1.014 125 L CA -2.046 52.785 54.840 -0.015 0.000 0.820 125 L CB 2.135 44.169 42.059 -0.043 0.000 1.352 125 L HN 0.315 nan 8.230 nan 0.000 0.421 126 P HA 0.205 nan 4.420 nan 0.000 0.278 126 P C -1.259 176.046 177.300 0.007 0.000 1.238 126 P CA -0.533 62.559 63.100 -0.014 0.000 0.794 126 P CB 0.694 32.373 31.700 -0.035 0.000 0.955 127 N N 0.611 119.324 118.700 0.022 0.000 2.453 127 N HA 0.133 4.873 4.740 0.000 0.000 0.253 127 N C 0.099 175.634 175.510 0.042 0.000 1.252 127 N CA -0.186 52.892 53.050 0.048 0.000 0.917 127 N CB -0.054 38.454 38.487 0.035 0.000 1.117 127 N HN 0.354 nan 8.380 nan 0.000 0.442 128 L N 1.067 122.336 121.223 0.078 0.000 2.453 128 L HA 0.224 4.565 4.340 0.000 0.000 0.272 128 L C 0.345 177.236 176.870 0.036 0.000 1.182 128 L CA -0.380 54.503 54.840 0.072 0.000 0.858 128 L CB -0.047 42.084 42.059 0.119 0.000 1.120 128 L HN 0.330 nan 8.230 nan 0.000 0.474 129 V N 0.280 120.205 119.914 0.019 0.000 3.126 129 V HA 0.867 4.987 4.120 0.000 0.000 0.314 129 V C 0.052 176.151 176.094 0.008 0.000 1.138 129 V CA -1.060 61.241 62.300 0.003 0.000 1.034 129 V CB 1.666 33.475 31.823 -0.023 0.000 1.075 129 V HN 0.804 nan 8.190 nan 0.000 0.442 130 A N 0.831 123.654 122.820 0.004 0.000 2.425 130 A HA 0.522 4.843 4.320 0.000 0.000 0.249 130 A C 1.217 178.808 177.584 0.011 0.000 1.084 130 A CA 0.406 52.450 52.037 0.013 0.000 0.781 130 A CB 1.017 20.024 19.000 0.010 0.000 1.019 130 A HN 1.899 nan 8.150 nan 0.000 0.490 131 V N 2.592 122.525 119.914 0.033 0.000 2.453 131 V HA -0.233 3.888 4.120 0.000 0.000 0.252 131 V C 2.262 178.386 176.094 0.051 0.000 1.068 131 V CA 2.760 65.093 62.300 0.055 0.000 1.070 131 V CB -0.701 31.174 31.823 0.086 0.000 0.664 131 V HN 1.033 nan 8.190 nan 0.000 0.461 132 K N -0.601 119.822 120.400 0.038 0.000 2.147 132 K HA -0.159 4.161 4.320 0.000 0.000 0.205 132 K C 1.500 178.102 176.600 0.004 0.000 1.049 132 K CA 1.651 57.959 56.287 0.035 0.000 0.936 132 K CB -0.127 32.389 32.500 0.027 0.000 0.722 132 K HN 0.550 nan 8.250 nan 0.000 0.446 133 D N 0.391 120.777 120.400 -0.023 0.000 2.328 133 D HA 0.031 4.671 4.640 0.000 0.000 0.226 133 D C -0.345 175.877 176.300 -0.130 0.000 1.066 133 D CA 0.137 54.103 54.000 -0.057 0.000 0.861 133 D CB 0.310 41.083 40.800 -0.044 0.000 0.912 133 D HN 0.185 nan 8.370 nan 0.000 0.521 134 A N 1.225 123.932 122.820 -0.188 0.000 2.454 134 A HA 0.040 4.360 4.320 0.000 0.000 0.260 134 A C 0.215 177.403 177.584 -0.659 0.000 1.106 134 A CA -0.007 51.753 52.037 -0.462 0.000 0.780 134 A CB 0.437 19.090 19.000 -0.577 0.000 1.044 134 A HN -0.070 nan 8.150 nan 0.000 0.498 135 D N 3.025 123.074 120.400 -0.586 0.000 2.454 135 D HA 0.349 4.990 4.640 0.000 0.000 0.225 135 D C -0.298 175.732 176.300 -0.451 0.000 1.081 135 D CA -0.304 53.453 54.000 -0.405 0.000 0.864 135 D CB 0.247 40.929 40.800 -0.198 0.000 1.040 135 D HN 0.375 nan 8.370 nan 0.000 0.517 136 F N 1.343 121.275 119.950 -0.030 0.000 2.743 136 F HA -0.065 4.462 4.527 0.000 0.000 0.297 136 F C 2.717 178.493 175.800 -0.041 0.000 1.131 136 F CA 0.097 58.072 58.000 -0.041 0.000 1.426 136 F CB -0.295 38.679 39.000 -0.044 0.000 1.116 136 F HN 0.346 nan 8.300 nan 0.000 0.583 137 S N 0.124 115.878 115.700 0.090 0.000 2.407 137 S HA -0.313 4.157 4.470 0.000 0.000 0.235 137 S C 1.263 175.878 174.600 0.026 0.000 1.036 137 S CA 1.794 60.023 58.200 0.049 0.000 1.013 137 S CB -0.783 62.427 63.200 0.018 0.000 0.820 137 S HN 0.615 nan 8.310 nan 0.000 0.476 138 N N 0.304 119.009 118.700 0.008 0.000 2.598 138 N HA 0.381 5.121 4.740 0.000 0.000 0.309 138 N C -1.493 174.013 175.510 -0.007 0.000 1.645 138 N CA -0.243 52.803 53.050 -0.006 0.000 0.936 138 N CB 0.820 39.295 38.487 -0.020 0.000 1.323 138 N HN 0.142 nan 8.380 nan 0.000 0.497 139 V N 0.867 120.795 119.914 0.023 0.000 2.588 139 V HA 0.244 4.364 4.120 0.000 0.000 0.304 139 V C -0.125 175.961 176.094 -0.013 0.000 1.042 139 V CA -0.691 61.623 62.300 0.022 0.000 0.877 139 V CB 1.962 33.864 31.823 0.133 0.000 0.996 139 V HN 0.201 nan 8.190 nan 0.000 0.425 140 D N 2.469 122.825 120.400 -0.073 0.000 2.269 140 D HA 0.303 4.943 4.640 0.000 0.000 0.220 140 D C 0.685 176.876 176.300 -0.183 0.000 0.962 140 D CA 1.185 55.117 54.000 -0.114 0.000 0.884 140 D CB 0.549 41.274 40.800 -0.125 0.000 1.023 140 D HN 0.665 nan 8.370 nan 0.000 0.484 141 A N 0.103 122.766 122.820 -0.263 0.000 2.454 141 A HA 0.651 4.972 4.320 0.000 0.000 0.302 141 A C -1.150 176.210 177.584 -0.372 0.000 1.079 141 A CA -0.530 51.278 52.037 -0.383 0.000 0.731 141 A CB 2.032 20.669 19.000 -0.605 0.000 1.299 141 A HN -0.089 nan 8.150 nan 0.000 0.413 142 V N 1.125 120.794 119.914 -0.408 0.000 2.577 142 V HA 0.448 4.568 4.120 0.000 0.000 0.303 142 V C -1.259 174.626 176.094 -0.349 0.000 1.042 142 V CA -0.220 61.910 62.300 -0.284 0.000 0.872 142 V CB 1.352 33.083 31.823 -0.154 0.000 0.998 142 V HN 0.739 nan 8.190 nan 0.000 0.423 143 F N 3.649 123.570 119.950 -0.048 0.000 2.404 143 F HA 0.601 5.128 4.527 0.000 0.000 0.354 143 F C 0.496 176.297 175.800 0.003 0.000 1.122 143 F CA -0.211 57.769 58.000 -0.033 0.000 1.080 143 F CB 1.375 40.352 39.000 -0.039 0.000 1.131 143 F HN 0.608 nan 8.300 nan 0.000 0.471 147 P HA -0.190 nan 4.420 nan 0.000 0.224 147 P C -0.734 176.573 177.300 0.012 0.000 1.153 147 P CA 1.767 64.855 63.100 -0.020 0.000 0.947 147 P CB 0.001 31.716 31.700 0.024 0.000 0.790 148 H N -5.327 113.809 119.070 0.110 0.000 6.331 148 H HA 0.183 4.740 4.556 0.000 0.000 0.894 148 H C 0.685 176.142 175.328 0.215 0.000 1.981 148 H CA -0.414 55.743 56.048 0.182 0.000 1.393 148 H CB -0.804 29.134 29.762 0.294 0.000 4.723 148 H HN 0.390 nan 8.280 nan 0.000 0.695 149 G N 1.533 110.525 108.800 0.319 0.000 2.376 149 G HA2 -0.330 3.630 3.960 0.000 0.000 0.208 149 G HA3 -0.330 3.630 3.960 0.000 0.000 0.208 149 G C 1.110 176.066 174.900 0.094 0.000 1.032 149 G CA 0.431 45.696 45.100 0.275 0.000 0.641 149 G HN 0.517 nan 8.290 nan 0.000 0.503 150 T N 1.497 116.101 114.554 0.082 0.000 2.942 150 T HA 0.052 4.402 4.350 0.000 0.000 0.265 150 T C 2.483 177.224 174.700 0.070 0.000 1.062 150 T CA 2.231 64.367 62.100 0.060 0.000 1.139 150 T CB -0.352 68.548 68.868 0.054 0.000 0.883 150 T HN 0.449 nan 8.240 nan 0.000 0.468 151 T N 2.195 116.798 114.554 0.083 0.000 2.674 151 T HA -0.140 4.210 4.350 0.000 0.000 0.265 151 T C 2.110 176.864 174.700 0.089 0.000 1.039 151 T CA 1.243 63.400 62.100 0.094 0.000 1.150 151 T CB -0.329 68.605 68.868 0.109 0.000 0.864 151 T HN 0.407 nan 8.240 nan 0.000 0.427 152 Q N 0.425 120.203 119.800 -0.037 0.000 2.112 152 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 152 Q C 2.458 178.514 176.000 0.093 0.000 0.987 152 Q CA 1.676 57.444 55.803 -0.058 0.000 0.858 152 Q CB -0.124 28.432 28.738 -0.304 0.000 0.905 152 Q HN 0.592 nan 8.270 nan 0.000 0.420 153 E N 0.739 120.975 120.200 0.060 0.000 2.007 153 E HA -0.224 4.127 4.350 0.000 0.000 0.194 153 E C 1.993 178.633 176.600 0.067 0.000 0.999 153 E CA 1.283 57.721 56.400 0.064 0.000 0.811 153 E CB -0.228 29.503 29.700 0.052 0.000 0.762 153 E HN 0.364 nan 8.360 nan 0.000 0.450 154 I N 1.129 121.738 120.570 0.065 0.000 2.145 154 I HA -0.337 3.833 4.170 0.000 0.000 0.244 154 I C 2.679 178.807 176.117 0.018 0.000 1.075 154 I CA 1.310 62.641 61.300 0.051 0.000 1.332 154 I CB -0.357 37.683 38.000 0.067 0.000 1.033 154 I HN 0.259 nan 8.210 nan 0.000 0.410 155 I N 0.399 121.003 120.570 0.056 0.000 2.226 155 I HA -0.297 3.873 4.170 0.000 0.000 0.245 155 I C 2.654 178.763 176.117 -0.012 0.000 1.100 155 I CA 1.267 62.574 61.300 0.012 0.000 1.374 155 I CB -0.488 37.575 38.000 0.106 0.000 1.057 155 I HN 0.232 nan 8.210 nan 0.000 0.413 156 K N 1.242 121.680 120.400 0.064 0.000 2.152 156 K HA -0.164 4.156 4.320 0.000 0.000 0.206 156 K C 1.655 178.252 176.600 -0.004 0.000 1.048 156 K CA 1.598 57.911 56.287 0.044 0.000 0.933 156 K CB -0.212 32.340 32.500 0.087 0.000 0.721 156 K HN 0.418 nan 8.250 nan 0.000 0.447 157 G N 0.896 109.691 108.800 -0.010 0.000 3.371 157 G HA2 0.184 4.144 3.960 0.000 0.000 0.248 157 G HA3 0.184 4.144 3.960 0.000 0.000 0.248 157 G C 0.140 174.997 174.900 -0.071 0.000 1.161 157 G CA -0.395 44.692 45.100 -0.022 0.000 0.796 157 G HN 0.040 nan 8.290 nan 0.000 0.539 158 L N 0.417 121.557 121.223 -0.137 0.000 2.399 158 L HA 0.372 4.712 4.340 0.000 0.000 0.265 158 L C -1.672 175.077 176.870 -0.202 0.000 1.089 158 L CA -1.942 52.738 54.840 -0.267 0.000 0.802 158 L CB 1.258 43.087 42.059 -0.384 0.000 1.180 158 L HN -0.054 nan 8.230 nan 0.000 0.454 159 P HA -0.059 nan 4.420 nan 0.000 0.272 159 P C -0.220 177.005 177.300 -0.125 0.000 1.243 159 P CA -0.134 62.893 63.100 -0.122 0.000 0.803 159 P CB 0.524 32.170 31.700 -0.089 0.000 0.974 160 Q N 0.717 120.465 119.800 -0.087 0.000 2.226 160 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 160 Q C 1.127 177.075 176.000 -0.086 0.000 0.945 160 Q CA 1.038 56.790 55.803 -0.085 0.000 0.861 160 Q CB -0.319 28.382 28.738 -0.061 0.000 0.953 160 Q HN 0.431 nan 8.270 nan 0.000 0.490 161 E N 0.619 120.777 120.200 -0.070 0.000 2.357 161 E HA -0.016 4.334 4.350 0.000 0.000 0.194 161 E C -0.505 176.045 176.600 -0.083 0.000 1.177 161 E CA 0.132 56.493 56.400 -0.065 0.000 0.998 161 E CB -0.638 29.035 29.700 -0.045 0.000 1.106 161 E HN 0.370 nan 8.360 nan 0.000 0.470 162 L N 0.982 122.137 121.223 -0.113 0.000 2.334 162 L HA 0.349 4.689 4.340 0.000 0.000 0.276 162 L C 0.296 177.069 176.870 -0.161 0.000 1.014 162 L CA -0.985 53.769 54.840 -0.143 0.000 0.815 162 L CB 1.584 43.531 42.059 -0.186 0.000 1.268 162 L HN -0.217 nan 8.230 nan 0.000 0.428 163 K N 4.460 124.751 120.400 -0.182 0.000 2.234 163 K HA 0.567 4.887 4.320 0.000 0.000 0.277 163 K C -0.753 175.699 176.600 -0.247 0.000 1.038 163 K CA -0.184 55.986 56.287 -0.196 0.000 0.888 163 K CB 1.496 33.875 32.500 -0.201 0.000 1.091 163 K HN 0.446 nan 8.250 nan 0.000 0.467 164 I N 2.467 122.905 120.570 -0.219 0.000 2.436 164 I HA 0.273 4.443 4.170 0.000 0.000 0.289 164 I C -0.494 175.519 176.117 -0.174 0.000 1.010 164 I CA -1.197 59.971 61.300 -0.220 0.000 1.098 164 I CB 2.097 39.975 38.000 -0.203 0.000 1.266 164 I HN 0.011 nan 8.210 nan 0.000 0.434 165 V N 4.359 124.179 119.914 -0.156 0.000 2.350 165 V HA 0.236 4.356 4.120 0.000 0.000 0.285 165 V C -0.666 175.470 176.094 0.071 0.000 1.014 165 V CA -0.461 61.822 62.300 -0.028 0.000 0.831 165 V CB 1.669 33.520 31.823 0.048 0.000 1.000 165 V HN 0.669 nan 8.190 nan 0.000 0.433 166 D N 4.010 124.454 120.400 0.074 0.000 2.317 166 D HA 0.371 5.011 4.640 0.000 0.000 0.234 166 D C 0.526 176.911 176.300 0.141 0.000 1.112 166 D CA -0.332 53.748 54.000 0.133 0.000 0.840 166 D CB 1.828 42.743 40.800 0.192 0.000 1.078 166 D HN 0.287 nan 8.370 nan 0.000 0.486 167 L N 2.591 123.901 121.223 0.145 0.000 2.492 167 L HA 0.104 4.445 4.340 0.000 0.000 0.223 167 L C 1.366 178.328 176.870 0.153 0.000 1.132 167 L CA 0.216 55.129 54.840 0.122 0.000 0.850 167 L CB -0.641 41.475 42.059 0.095 0.000 0.966 167 L HN 0.423 nan 8.230 nan 0.000 0.454 168 S N -0.614 115.200 115.700 0.189 0.000 2.640 168 S HA 0.400 4.870 4.470 0.000 0.000 0.262 168 S C 1.219 175.980 174.600 0.269 0.000 1.232 168 S CA -0.066 58.298 58.200 0.274 0.000 0.988 168 S CB 1.058 64.442 63.200 0.305 0.000 1.034 168 S HN 0.098 nan 8.310 nan 0.000 0.569 169 A N -0.500 122.517 122.820 0.327 0.000 2.308 169 A HA 0.210 4.530 4.320 0.000 0.000 0.217 169 A C 1.342 178.833 177.584 -0.154 0.000 1.216 169 A CA 0.332 52.436 52.037 0.112 0.000 0.864 169 A CB -0.837 18.272 19.000 0.182 0.000 0.902 169 A HN 0.788 nan 8.150 nan 0.000 0.499 170 D N -0.279 119.987 120.400 -0.222 0.000 2.172 170 D HA -0.169 4.472 4.640 0.000 0.000 0.196 170 D C 0.459 176.307 176.300 -0.753 0.000 0.999 170 D CA 1.627 55.279 54.000 -0.581 0.000 0.856 170 D CB -0.221 40.236 40.800 -0.571 0.000 0.934 170 D HN 0.528 nan 8.370 nan 0.000 0.453 171 F N -0.708 119.177 119.950 -0.109 0.000 2.668 171 F HA 0.336 4.863 4.527 0.000 0.000 0.301 171 F C 1.690 177.515 175.800 0.041 0.000 1.106 171 F CA -0.358 57.628 58.000 -0.024 0.000 1.289 171 F CB 0.324 39.324 39.000 0.001 0.000 1.006 171 F HN -0.221 nan 8.300 nan 0.000 0.535 172 R N -0.114 120.486 120.500 0.167 0.000 2.080 172 R HA 0.149 4.489 4.340 0.000 0.000 0.222 172 R C 0.360 176.724 176.300 0.108 0.000 1.107 172 R CA 0.653 56.888 56.100 0.225 0.000 0.980 172 R CB -0.027 30.419 30.300 0.244 0.000 0.879 172 R HN 0.163 nan 8.270 nan 0.000 0.439 173 L N 1.339 122.598 121.223 0.060 0.000 2.305 173 L HA 0.244 4.584 4.340 0.000 0.000 0.281 173 L C 1.201 178.094 176.870 0.038 0.000 1.085 173 L CA -0.211 54.648 54.840 0.032 0.000 0.813 173 L CB 1.324 43.428 42.059 0.074 0.000 1.157 173 L HN 0.026 nan 8.230 nan 0.000 0.436 174 R N 0.225 120.728 120.500 0.006 0.000 2.119 174 R HA -0.030 4.310 4.340 0.000 0.000 0.222 174 R C 0.380 176.676 176.300 -0.007 0.000 1.088 174 R CA 0.404 56.502 56.100 -0.004 0.000 0.984 174 R CB 0.066 30.355 30.300 -0.017 0.000 0.884 174 R HN 0.569 nan 8.270 nan 0.000 0.447 175 D N 0.828 121.240 120.400 0.020 0.000 2.344 175 D HA -0.017 4.623 4.640 0.000 0.000 0.253 175 D C 0.814 177.163 176.300 0.081 0.000 1.255 175 D CA -0.023 54.002 54.000 0.042 0.000 0.894 175 D CB 0.761 41.598 40.800 0.061 0.000 1.067 175 D HN -0.091 nan 8.370 nan 0.000 0.492 176 I N 4.172 124.765 120.570 0.038 0.000 2.264 176 I HA -0.273 3.897 4.170 0.000 0.000 0.248 176 I C 2.112 178.325 176.117 0.160 0.000 1.111 176 I CA 0.870 62.208 61.300 0.063 0.000 1.382 176 I CB -0.358 37.621 38.000 -0.034 0.000 1.060 176 I HN 0.427 nan 8.210 nan 0.000 0.418 177 N N 0.005 118.778 118.700 0.121 0.000 2.216 177 N HA -0.187 4.553 4.740 0.000 0.000 0.183 177 N C 1.867 177.484 175.510 0.178 0.000 1.017 177 N CA 0.922 54.048 53.050 0.127 0.000 0.861 177 N CB -0.267 38.272 38.487 0.086 0.000 0.986 177 N HN 0.486 nan 8.380 nan 0.000 0.428 178 E N -0.106 120.220 120.200 0.210 0.000 2.153 178 E HA -0.208 4.142 4.350 0.000 0.000 0.194 178 E C 1.733 178.588 176.600 0.425 0.000 0.988 178 E CA 0.719 57.310 56.400 0.318 0.000 0.811 178 E CB -0.032 29.809 29.700 0.234 0.000 0.746 178 E HN 0.448 nan 8.360 nan 0.000 0.466 179 Y N 0.256 120.673 120.300 0.196 0.000 2.130 179 Y HA -0.111 4.439 4.550 0.000 0.000 0.287 179 Y C 2.096 178.105 175.900 0.181 0.000 1.124 179 Y CA 1.705 59.902 58.100 0.162 0.000 1.118 179 Y CB -0.563 37.895 38.460 -0.003 0.000 0.994 179 Y HN 0.062 nan 8.280 nan 0.000 0.497 180 A N 0.346 123.227 122.820 0.101 0.000 1.978 180 A HA -0.278 4.042 4.320 0.000 0.000 0.220 180 A C 2.183 179.735 177.584 -0.053 0.000 1.170 180 A CA 2.001 54.008 52.037 -0.051 0.000 0.636 180 A CB -0.964 18.086 19.000 0.082 0.000 0.810 180 A HN 0.728 nan 8.150 nan 0.000 0.448 181 E N -2.110 118.108 120.200 0.030 0.000 2.274 181 E HA -0.165 4.186 4.350 0.000 0.000 0.194 181 E C 1.133 177.588 176.600 -0.243 0.000 0.996 181 E CA 0.899 57.250 56.400 -0.081 0.000 0.840 181 E CB -0.101 29.572 29.700 -0.045 0.000 0.772 181 E HN 0.822 nan 8.360 nan 0.000 0.491 182 W N -1.422 119.828 121.300 -0.085 0.000 2.998 182 W HA 0.225 4.885 4.660 0.000 0.000 0.336 182 W C 0.262 176.520 176.519 -0.434 0.000 1.112 182 W CA -0.380 56.857 57.345 -0.180 0.000 1.682 182 W CB 0.545 29.945 29.460 -0.101 0.000 1.065 182 W HN 0.064 nan 8.180 nan 0.000 0.570 183 Y N -0.246 119.904 120.300 -0.251 0.000 2.641 183 Y HA 0.416 4.966 4.550 0.000 0.000 0.248 183 Y C 1.833 177.630 175.900 -0.172 0.000 1.170 183 Y CA 0.070 57.967 58.100 -0.339 0.000 1.201 183 Y CB 0.643 38.590 38.460 -0.856 0.000 1.232 183 Y HN 0.018 nan 8.280 nan 0.000 0.537 184 G N 0.463 109.240 108.800 -0.037 0.000 2.609 184 G HA2 -0.335 3.625 3.960 0.000 0.000 0.235 184 G HA3 -0.335 3.625 3.960 0.000 0.000 0.235 184 G C 0.311 175.281 174.900 0.117 0.000 1.177 184 G CA 0.798 45.930 45.100 0.053 0.000 0.707 184 G HN 0.521 nan 8.290 nan 0.000 0.513 185 H N 0.875 119.937 119.070 -0.013 0.000 2.737 185 H HA 0.787 5.343 4.556 0.000 0.000 0.358 185 H C 0.431 175.828 175.328 0.115 0.000 1.187 185 H CA -0.106 55.970 56.048 0.047 0.000 1.221 185 H CB 0.933 30.739 29.762 0.072 0.000 1.799 185 H HN 0.645 nan 8.280 nan 0.000 0.568 186 S N 0.226 116.028 115.700 0.170 0.000 2.584 186 S HA 0.022 4.492 4.470 0.000 0.000 0.273 186 S C 0.195 174.925 174.600 0.218 0.000 1.311 186 S CA -0.746 57.559 58.200 0.176 0.000 1.034 186 S CB 0.428 63.714 63.200 0.145 0.000 0.939 186 S HN 0.752 nan 8.310 nan 0.000 0.513 187 H N 1.944 121.075 119.070 0.101 0.000 3.004 187 H HA 0.110 4.667 4.556 0.000 0.000 0.316 187 H C 0.791 176.072 175.328 -0.078 0.000 1.014 187 H CA 0.529 56.479 56.048 -0.165 0.000 1.454 187 H CB 0.338 29.937 29.762 -0.273 0.000 1.472 187 H HN 0.733 nan 8.280 nan 0.000 0.571 188 R N 3.174 123.699 120.500 0.040 0.000 2.359 188 R HA 0.289 4.629 4.340 0.000 0.000 0.231 188 R C 0.218 176.606 176.300 0.147 0.000 0.913 188 R CA 0.476 56.635 56.100 0.098 0.000 1.075 188 R CB 0.753 31.089 30.300 0.059 0.000 1.087 188 R HN 0.437 nan 8.270 nan 0.000 0.515 189 A N 1.186 124.201 122.820 0.324 0.000 3.292 189 A HA 0.258 4.578 4.320 0.000 0.000 0.231 189 A C -2.071 175.615 177.584 0.170 0.000 0.952 189 A CA -0.850 51.354 52.037 0.278 0.000 1.044 189 A CB 0.561 19.788 19.000 0.379 0.000 1.236 189 A HN -0.071 nan 8.150 nan 0.000 0.525 190 P HA -0.232 nan 4.420 nan 0.000 0.216 190 P C 0.854 178.070 177.300 -0.140 0.000 1.150 190 P CA 1.961 64.876 63.100 -0.308 0.000 0.843 190 P CB 0.306 31.900 31.700 -0.176 0.000 0.787 191 E N 0.352 120.528 120.200 -0.041 0.000 2.047 191 E HA -0.140 4.210 4.350 0.000 0.000 0.191 191 E C 2.163 178.758 176.600 -0.008 0.000 0.987 191 E CA 0.616 57.003 56.400 -0.022 0.000 0.799 191 E CB -1.751 27.945 29.700 -0.007 0.000 0.752 191 E HN 0.156 nan 8.360 nan 0.000 0.449 192 L N 0.854 122.102 121.223 0.042 0.000 2.083 192 L HA -0.149 4.191 4.340 0.000 0.000 0.209 192 L C 2.372 179.260 176.870 0.031 0.000 1.083 192 L CA 1.760 56.614 54.840 0.023 0.000 0.752 192 L CB -0.746 41.357 42.059 0.072 0.000 0.899 192 L HN 0.126 nan 8.230 nan 0.000 0.433 193 Q N -0.254 119.652 119.800 0.177 0.000 2.152 193 Q HA -0.275 4.065 4.340 0.000 0.000 0.206 193 Q C 2.107 178.137 176.000 0.049 0.000 0.985 193 Q CA 2.042 57.968 55.803 0.205 0.000 0.863 193 Q CB -0.307 28.394 28.738 -0.061 0.000 0.904 193 Q HN 0.673 nan 8.270 nan 0.000 0.422 194 Q N -0.547 119.246 119.800 -0.012 0.000 2.291 194 Q HA -0.126 4.214 4.340 0.000 0.000 0.205 194 Q C 1.559 177.542 176.000 -0.027 0.000 0.970 194 Q CA 1.300 57.089 55.803 -0.022 0.000 0.876 194 Q CB 0.105 28.824 28.738 -0.032 0.000 0.935 194 Q HN 0.604 nan 8.270 nan 0.000 0.455 195 E N 0.564 120.734 120.200 -0.049 0.000 2.318 195 E HA 0.112 4.462 4.350 0.000 0.000 0.193 195 E C 0.223 176.773 176.600 -0.083 0.000 0.998 195 E CA -0.048 56.310 56.400 -0.070 0.000 0.859 195 E CB 0.300 29.942 29.700 -0.096 0.000 0.812 195 E HN 0.166 nan 8.360 nan 0.000 0.492 196 A N 1.735 124.496 122.820 -0.098 0.000 2.477 196 A HA 0.238 4.559 4.320 0.000 0.000 0.246 196 A C 0.067 177.650 177.584 -0.001 0.000 1.078 196 A CA -0.090 51.889 52.037 -0.096 0.000 0.770 196 A CB 0.428 19.367 19.000 -0.102 0.000 1.011 196 A HN -0.002 nan 8.150 nan 0.000 0.494 197 V N 3.289 123.205 119.914 0.004 0.000 2.435 197 V HA 0.165 4.286 4.120 0.000 0.000 0.290 197 V C -0.320 175.839 176.094 0.107 0.000 1.030 197 V CA -0.504 61.828 62.300 0.054 0.000 0.881 197 V CB 1.308 33.145 31.823 0.023 0.000 0.983 197 V HN 0.772 nan 8.190 nan 0.000 0.445 198 Y N 3.175 123.483 120.300 0.014 0.000 2.569 198 Y HA 0.319 4.870 4.550 0.000 0.000 0.332 198 Y C 1.346 177.260 175.900 0.023 0.000 1.120 198 Y CA -0.162 57.952 58.100 0.022 0.000 1.416 198 Y CB 0.964 39.436 38.460 0.019 0.000 1.210 198 Y HN 0.731 nan 8.280 nan 0.000 0.528 199 G N 6.628 115.212 108.800 -0.360 0.000 3.318 199 G HA2 0.008 3.968 3.960 0.000 0.000 0.230 199 G HA3 0.008 3.968 3.960 0.000 0.000 0.230 199 G C -0.098 174.630 174.900 -0.286 0.000 1.317 199 G CA -0.360 44.582 45.100 -0.263 0.000 1.197 199 G HN 0.534 nan 8.290 nan 0.000 0.514 200 L N 1.984 123.026 121.223 -0.303 0.000 2.404 200 L HA 0.267 4.607 4.340 0.000 0.000 0.277 200 L C 1.692 178.562 176.870 0.001 0.000 1.184 200 L CA 0.093 54.860 54.840 -0.121 0.000 1.013 200 L CB -0.650 41.433 42.059 0.041 0.000 1.318 200 L HN 0.160 nan 8.230 nan 0.000 0.435 201 T N 1.686 116.237 114.554 -0.005 0.000 2.527 201 T HA -0.314 4.037 4.350 0.000 0.000 0.258 201 T C 1.371 176.122 174.700 0.087 0.000 1.175 201 T CA 2.351 64.476 62.100 0.042 0.000 1.168 201 T CB -0.149 68.749 68.868 0.049 0.000 0.860 201 T HN 0.583 nan 8.240 nan 0.000 0.429 202 E N 0.281 120.554 120.200 0.122 0.000 2.267 202 E HA -0.049 4.301 4.350 0.000 0.000 0.197 202 E C 2.150 178.848 176.600 0.163 0.000 0.998 202 E CA 0.510 57.016 56.400 0.177 0.000 0.830 202 E CB -0.333 29.532 29.700 0.275 0.000 0.751 202 E HN 0.368 nan 8.360 nan 0.000 0.491 203 V N -0.601 119.399 119.914 0.144 0.000 2.825 203 V HA -0.007 4.113 4.120 0.000 0.000 0.246 203 V C 0.762 176.914 176.094 0.097 0.000 1.068 203 V CA 0.800 63.177 62.300 0.128 0.000 1.088 203 V CB 0.099 32.013 31.823 0.152 0.000 0.733 203 V HN 0.143 nan 8.190 nan 0.000 0.468 204 L N -0.159 121.120 121.223 0.094 0.000 3.209 204 L HA 0.401 4.742 4.340 0.000 0.000 0.279 204 L C 1.594 178.499 176.870 0.058 0.000 1.301 204 L CA 0.361 55.247 54.840 0.078 0.000 1.004 204 L CB -0.072 42.047 42.059 0.100 0.000 1.402 204 L HN 0.045 nan 8.230 nan 0.000 0.577 205 R N 0.827 121.362 120.500 0.058 0.000 2.096 205 R HA -0.234 4.106 4.340 0.000 0.000 0.240 205 R C 2.092 178.416 176.300 0.039 0.000 1.139 205 R CA 2.129 58.260 56.100 0.051 0.000 0.952 205 R CB -0.079 30.255 30.300 0.057 0.000 0.854 205 R HN 0.553 nan 8.270 nan 0.000 0.436 206 N N 0.168 118.889 118.700 0.034 0.000 2.120 206 N HA -0.188 4.552 4.740 0.000 0.000 0.188 206 N C 1.290 176.812 175.510 0.021 0.000 1.024 206 N CA 1.655 54.720 53.050 0.025 0.000 0.852 206 N CB 0.071 38.570 38.487 0.020 0.000 1.003 206 N HN 0.300 nan 8.380 nan 0.000 0.424 207 E N 0.816 121.031 120.200 0.025 0.000 2.028 207 E HA -0.013 4.337 4.350 0.000 0.000 0.191 207 E C 2.142 178.751 176.600 0.015 0.000 0.988 207 E CA 0.890 57.303 56.400 0.021 0.000 0.799 207 E CB -0.175 29.543 29.700 0.031 0.000 0.755 207 E HN 0.383 nan 8.360 nan 0.000 0.447 208 I N 0.614 121.196 120.570 0.021 0.000 2.194 208 I HA -0.348 3.822 4.170 0.000 0.000 0.246 208 I C 2.600 178.722 176.117 0.008 0.000 1.093 208 I CA 1.223 62.531 61.300 0.012 0.000 1.355 208 I CB -0.320 37.691 38.000 0.018 0.000 1.046 208 I HN 0.083 nan 8.210 nan 0.000 0.413 209 R N 1.147 121.657 120.500 0.016 0.000 2.103 209 R HA -0.190 4.151 4.340 0.000 0.000 0.242 209 R C 1.425 177.727 176.300 0.003 0.000 1.142 209 R CA 1.827 57.936 56.100 0.016 0.000 0.960 209 R CB -0.136 30.176 30.300 0.021 0.000 0.858 209 R HN 0.466 nan 8.270 nan 0.000 0.439 210 N N -0.319 118.380 118.700 -0.002 0.000 2.236 210 N HA 0.079 4.819 4.740 0.000 0.000 0.196 210 N C -0.310 175.185 175.510 -0.024 0.000 1.114 210 N CA 0.332 53.375 53.050 -0.012 0.000 0.859 210 N CB 0.941 39.422 38.487 -0.008 0.000 0.982 210 N HN 0.144 nan 8.380 nan 0.000 0.493 211 A N 1.005 123.809 122.820 -0.027 0.000 2.351 211 A HA 0.265 4.585 4.320 0.000 0.000 0.257 211 A C 1.391 178.936 177.584 -0.065 0.000 1.087 211 A CA -0.324 51.686 52.037 -0.044 0.000 0.798 211 A CB 1.002 19.979 19.000 -0.039 0.000 1.033 211 A HN 0.223 nan 8.150 nan 0.000 0.488 212 R N 0.607 121.056 120.500 -0.086 0.000 2.103 212 R HA 0.209 4.549 4.340 0.000 0.000 0.212 212 R C -0.235 175.980 176.300 -0.142 0.000 1.107 212 R CA 0.240 56.274 56.100 -0.110 0.000 1.025 212 R CB -0.055 30.178 30.300 -0.112 0.000 0.929 212 R HN 0.532 nan 8.270 nan 0.000 0.456 213 L N 2.071 123.198 121.223 -0.160 0.000 2.280 213 L HA 0.443 4.783 4.340 0.000 0.000 0.287 213 L C -1.483 175.293 176.870 -0.157 0.000 1.023 213 L CA -0.589 54.124 54.840 -0.211 0.000 0.819 213 L CB 1.905 43.760 42.059 -0.340 0.000 1.212 213 L HN -0.168 nan 8.230 nan 0.000 0.420 214 V N 5.144 124.987 119.914 -0.118 0.000 2.409 214 V HA 0.679 4.799 4.120 0.000 0.000 0.291 214 V C 0.280 176.362 176.094 -0.021 0.000 1.020 214 V CA -0.562 61.702 62.300 -0.059 0.000 0.848 214 V CB 1.542 33.337 31.823 -0.046 0.000 0.990 214 V HN 0.924 nan 8.190 nan 0.000 0.430 215 A N 4.206 127.040 122.820 0.024 0.000 2.527 215 A HA 0.405 4.725 4.320 0.000 0.000 0.313 215 A C 0.255 177.828 177.584 -0.018 0.000 1.410 215 A CA -0.225 51.866 52.037 0.090 0.000 1.060 215 A CB -0.568 18.559 19.000 0.212 0.000 1.137 215 A HN 0.846 nan 8.150 nan 0.000 0.542 216 N N 3.152 121.844 118.700 -0.014 0.000 2.447 216 N HA 0.261 5.001 4.740 0.000 0.000 0.263 216 N C -2.589 172.844 175.510 -0.128 0.000 1.226 216 N CA -0.876 52.123 53.050 -0.084 0.000 0.906 216 N CB 0.523 39.007 38.487 -0.004 0.000 1.060 216 N HN 0.309 nan 8.380 nan 0.000 0.468 217 P HA 0.116 nan 4.420 nan 0.000 0.270 217 P C 0.009 177.257 177.300 -0.088 0.000 1.223 217 P CA -0.270 62.670 63.100 -0.267 0.000 0.785 217 P CB 0.491 31.934 31.700 -0.428 0.000 0.923 218 G N -0.185 108.570 108.800 -0.076 0.000 2.599 218 G HA2 0.207 4.167 3.960 0.000 0.000 0.264 218 G HA3 0.207 4.167 3.960 0.000 0.000 0.264 218 G C 1.258 176.084 174.900 -0.123 0.000 1.200 218 G CA -0.403 44.614 45.100 -0.138 0.000 0.896 218 G HN 0.699 nan 8.290 nan 0.000 0.536 219 C N -1.347 117.926 119.300 -0.047 0.000 2.473 219 C HA -0.034 4.426 4.460 0.000 0.000 0.279 219 C C 2.245 177.222 174.990 -0.021 0.000 1.250 219 C CA 0.818 59.803 59.018 -0.054 0.000 1.713 219 C CB -1.565 26.119 27.740 -0.093 0.000 2.066 219 C HN 0.618 nan 8.230 nan 0.000 0.474 220 Y N 2.769 123.130 120.300 0.101 0.000 2.114 220 Y HA -0.043 4.508 4.550 0.000 0.000 0.282 220 Y C 0.147 176.033 175.900 -0.024 0.000 1.165 220 Y CA 2.260 60.430 58.100 0.117 0.000 1.148 220 Y CB -2.247 36.385 38.460 0.286 0.000 0.972 220 Y HN 0.275 nan 8.280 nan 0.000 0.504 221 P HA -0.131 nan 4.420 nan 0.000 0.216 221 P C 1.580 178.907 177.300 0.045 0.000 1.150 221 P CA 2.365 65.454 63.100 -0.019 0.000 0.837 221 P CB -0.087 31.576 31.700 -0.061 0.000 0.786 222 T N -0.630 113.940 114.554 0.026 0.000 2.737 222 T HA -0.140 4.210 4.350 0.000 0.000 0.265 222 T C 1.994 176.717 174.700 0.039 0.000 1.038 222 T CA 2.017 64.131 62.100 0.023 0.000 1.144 222 T CB -0.959 67.896 68.868 -0.021 0.000 0.866 222 T HN 0.255 nan 8.240 nan 0.000 0.434 223 S N 1.023 116.756 115.700 0.055 0.000 2.419 223 S HA 0.004 4.474 4.470 0.000 0.000 0.233 223 S C 2.021 176.669 174.600 0.080 0.000 1.016 223 S CA 0.777 59.018 58.200 0.069 0.000 0.974 223 S CB -0.632 62.629 63.200 0.101 0.000 0.786 223 S HN 0.502 nan 8.310 nan 0.000 0.492 224 I N 1.177 121.800 120.570 0.089 0.000 2.429 224 I HA -0.048 4.122 4.170 0.000 0.000 0.247 224 I C 2.929 179.088 176.117 0.069 0.000 1.099 224 I CA 0.802 62.149 61.300 0.079 0.000 1.422 224 I CB -0.325 37.715 38.000 0.068 0.000 1.112 224 I HN 0.271 nan 8.210 nan 0.000 0.430 225 Q N 0.723 120.565 119.800 0.071 0.000 2.119 225 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 225 Q C 2.368 178.438 176.000 0.117 0.000 0.972 225 Q CA 1.260 57.116 55.803 0.088 0.000 0.847 225 Q CB -0.085 28.719 28.738 0.109 0.000 0.903 225 Q HN 0.489 nan 8.270 nan 0.000 0.433 226 L N 0.968 122.252 121.223 0.102 0.000 1.990 226 L HA -0.202 4.138 4.340 0.000 0.000 0.213 226 L C -0.495 176.485 176.870 0.184 0.000 1.072 226 L CA 1.572 56.479 54.840 0.113 0.000 0.755 226 L CB -1.501 40.536 42.059 -0.036 0.000 0.889 226 L HN 0.277 nan 8.230 nan 0.000 0.432 227 P HA -0.094 nan 4.420 nan 0.000 0.220 227 P C 1.909 179.298 177.300 0.149 0.000 1.154 227 P CA 1.272 64.465 63.100 0.155 0.000 0.830 227 P CB 0.178 31.933 31.700 0.091 0.000 0.803 228 L N -0.578 120.712 121.223 0.111 0.000 2.109 228 L HA -0.076 4.265 4.340 0.000 0.000 0.207 228 L C 2.749 179.674 176.870 0.090 0.000 1.086 228 L CA 1.013 55.907 54.840 0.090 0.000 0.760 228 L CB -1.095 41.004 42.059 0.066 0.000 0.910 228 L HN -0.185 nan 8.230 nan 0.000 0.437 229 V N 0.897 120.872 119.914 0.101 0.000 2.233 229 V HA -0.188 3.932 4.120 0.000 0.000 0.247 229 V C 0.001 176.151 176.094 0.093 0.000 1.050 229 V CA 2.352 64.705 62.300 0.088 0.000 1.010 229 V CB -1.857 30.026 31.823 0.100 0.000 0.637 229 V HN 0.371 nan 8.190 nan 0.000 0.444 230 P HA -0.144 nan 4.420 nan 0.000 0.217 230 P C 1.926 179.332 177.300 0.178 0.000 1.150 230 P CA 1.539 64.727 63.100 0.147 0.000 0.832 230 P CB -0.034 31.712 31.700 0.076 0.000 0.787 231 L N -0.988 120.325 121.223 0.150 0.000 2.093 231 L HA -0.114 4.226 4.340 0.000 0.000 0.208 231 L C 2.827 179.693 176.870 -0.007 0.000 1.085 231 L CA 1.231 56.110 54.840 0.065 0.000 0.755 231 L CB -0.687 41.423 42.059 0.084 0.000 0.904 231 L HN -0.126 nan 8.230 nan 0.000 0.435 232 I N -0.310 120.273 120.570 0.023 0.000 2.286 232 I HA -0.256 3.914 4.170 0.000 0.000 0.245 232 I C 2.468 178.579 176.117 -0.009 0.000 1.104 232 I CA 1.219 62.523 61.300 0.007 0.000 1.397 232 I CB -0.230 37.782 38.000 0.020 0.000 1.072 232 I HN 0.191 nan 8.210 nan 0.000 0.417 233 K N 1.029 121.432 120.400 0.005 0.000 2.103 233 K HA -0.130 4.190 4.320 0.000 0.000 0.207 233 K C 1.993 178.570 176.600 -0.039 0.000 1.048 233 K CA 1.525 57.812 56.287 -0.001 0.000 0.930 233 K CB -0.221 32.295 32.500 0.027 0.000 0.716 233 K HN 0.298 nan 8.250 nan 0.000 0.444 234 A N 1.060 123.818 122.820 -0.102 0.000 2.235 234 A HA -0.051 4.269 4.320 0.000 0.000 0.208 234 A C 0.089 177.578 177.584 -0.159 0.000 1.172 234 A CA 0.389 52.292 52.037 -0.223 0.000 0.786 234 A CB -0.031 18.568 19.000 -0.668 0.000 0.804 234 A HN 0.193 nan 8.150 nan 0.000 0.479 235 K N -1.458 118.885 120.400 -0.094 0.000 3.129 235 K HA -0.199 4.122 4.320 0.000 0.000 0.273 235 K C 0.509 177.070 176.600 -0.065 0.000 1.123 235 K CA 1.075 57.326 56.287 -0.060 0.000 0.800 235 K CB -2.561 29.910 32.500 -0.047 0.000 1.238 235 K HN 0.587 nan 8.250 nan 0.000 0.492 236 L N -0.089 121.082 121.223 -0.087 0.000 2.375 236 L HA 0.193 4.533 4.340 0.000 0.000 0.215 236 L C 1.440 178.298 176.870 -0.020 0.000 1.108 236 L CA 0.518 55.318 54.840 -0.067 0.000 0.830 236 L CB -0.023 41.975 42.059 -0.102 0.000 0.959 236 L HN 0.324 nan 8.230 nan 0.000 0.457 237 I N -3.418 117.146 120.570 -0.009 0.000 2.892 237 I HA 0.444 4.615 4.170 0.000 0.000 0.306 237 I C -0.769 175.356 176.117 0.013 0.000 1.078 237 I CA -1.064 60.245 61.300 0.014 0.000 1.032 237 I CB 1.964 39.983 38.000 0.030 0.000 1.229 237 I HN -0.181 nan 8.210 nan 0.000 0.435 238 K N 2.133 122.547 120.400 0.022 0.000 2.087 238 K HA 0.377 4.698 4.320 0.000 0.000 0.255 238 K C 0.646 177.262 176.600 0.027 0.000 0.988 238 K CA -0.653 55.647 56.287 0.021 0.000 0.915 238 K CB 1.981 34.495 32.500 0.023 0.000 1.043 238 K HN 0.628 nan 8.250 nan 0.000 0.457 239 V N -1.717 118.211 119.914 0.023 0.000 3.633 239 V HA 0.036 4.157 4.120 0.000 0.000 0.283 239 V C 0.167 176.279 176.094 0.031 0.000 1.305 239 V CA -0.226 62.089 62.300 0.026 0.000 1.153 239 V CB -0.661 31.173 31.823 0.019 0.000 0.950 239 V HN 0.614 nan 8.190 nan 0.000 0.432 240 S N 0.539 116.258 115.700 0.032 0.000 2.541 240 S HA 0.450 4.920 4.470 0.000 0.000 0.283 240 S C 0.407 175.033 174.600 0.043 0.000 1.196 240 S CA -0.283 57.938 58.200 0.034 0.000 1.062 240 S CB 0.824 64.041 63.200 0.028 0.000 1.009 240 S HN 0.517 nan 8.310 nan 0.000 0.502 241 N N 0.510 119.237 118.700 0.045 0.000 2.727 241 N HA -0.139 4.601 4.740 0.000 0.000 0.249 241 N C -0.896 174.660 175.510 0.077 0.000 1.048 241 N CA 0.617 53.700 53.050 0.054 0.000 0.714 241 N CB -1.267 37.248 38.487 0.047 0.000 0.959 241 N HN 0.791 nan 8.380 nan 0.000 0.544 242 I N 1.650 122.267 120.570 0.079 0.000 2.329 242 I HA 0.069 4.239 4.170 0.000 0.000 0.295 242 I C 0.619 176.810 176.117 0.124 0.000 1.109 242 I CA -0.040 61.319 61.300 0.098 0.000 1.297 242 I CB 0.221 38.267 38.000 0.077 0.000 1.433 242 I HN -0.026 nan 8.210 nan 0.000 0.509 243 I N 8.072 128.747 120.570 0.175 0.000 2.315 243 I HA 0.398 4.568 4.170 0.000 0.000 0.291 243 I C 0.149 176.444 176.117 0.296 0.000 1.006 243 I CA -0.398 61.028 61.300 0.210 0.000 1.265 243 I CB 0.935 39.052 38.000 0.194 0.000 1.387 243 I HN 0.381 nan 8.210 nan 0.000 0.475 244 I N 5.001 125.696 120.570 0.207 0.000 2.465 244 I HA 0.291 4.462 4.170 0.000 0.000 0.291 244 I C -0.635 175.519 176.117 0.061 0.000 1.014 244 I CA -0.527 60.872 61.300 0.165 0.000 1.093 244 I CB 2.408 40.532 38.000 0.207 0.000 1.267 244 I HN 0.468 nan 8.210 nan 0.000 0.431 245 D N 5.371 125.812 120.400 0.070 0.000 2.440 245 D HA 0.642 5.282 4.640 0.000 0.000 0.239 245 D C -0.744 175.511 176.300 -0.075 0.000 1.084 245 D CA -0.110 53.871 54.000 -0.031 0.000 0.843 245 D CB 1.364 42.240 40.800 0.128 0.000 1.097 245 D HN 0.646 nan 8.370 nan 0.000 0.531 246 A N 3.720 126.401 122.820 -0.232 0.000 2.320 246 A HA 0.781 5.101 4.320 0.000 0.000 0.334 246 A C -0.665 176.926 177.584 0.012 0.000 1.147 246 A CA -0.745 51.255 52.037 -0.061 0.000 0.820 246 A CB 1.029 19.984 19.000 -0.075 0.000 1.218 246 A HN 0.545 nan 8.150 nan 0.000 0.482 247 K N 0.706 121.213 120.400 0.178 0.000 2.443 247 K HA 0.614 4.935 4.320 0.000 0.000 0.252 247 K C -0.993 175.724 176.600 0.195 0.000 0.933 247 K CA -0.366 56.012 56.287 0.152 0.000 0.792 247 K CB 2.146 34.684 32.500 0.064 0.000 1.185 247 K HN 0.595 nan 8.250 nan 0.000 0.425 248 S N 1.119 116.935 115.700 0.193 0.000 2.549 248 S HA 0.645 5.116 4.470 0.000 0.000 0.280 248 S C -0.234 174.390 174.600 0.040 0.000 1.109 248 S CA -0.641 57.608 58.200 0.082 0.000 0.905 248 S CB 1.337 64.545 63.200 0.014 0.000 1.081 248 S HN 0.733 nan 8.310 nan 0.000 0.477 249 G N 1.159 109.956 108.800 -0.005 0.000 2.594 249 G HA2 0.295 4.255 3.960 0.000 0.000 0.243 249 G HA3 0.295 4.255 3.960 0.000 0.000 0.243 249 G C 0.959 175.851 174.900 -0.014 0.000 1.229 249 G CA -0.143 44.947 45.100 -0.016 0.000 0.843 249 G HN 0.974 nan 8.290 nan 0.000 0.578 250 V N 1.254 121.157 119.914 -0.019 0.000 3.305 250 V HA -0.101 4.019 4.120 0.000 0.000 0.269 250 V C 2.732 178.839 176.094 0.023 0.000 1.157 250 V CA 2.126 64.420 62.300 -0.010 0.000 1.157 250 V CB -0.570 31.246 31.823 -0.011 0.000 0.772 250 V HN 0.903 nan 8.190 nan 0.000 0.498 251 S N 0.076 115.775 115.700 -0.002 0.000 2.419 251 S HA -0.085 4.386 4.470 0.000 0.000 0.233 251 S C 2.023 176.683 174.600 0.100 0.000 1.016 251 S CA 1.272 59.474 58.200 0.004 0.000 0.974 251 S CB -0.868 62.249 63.200 -0.139 0.000 0.786 251 S HN 0.654 nan 8.310 nan 0.000 0.492 252 G N 0.960 109.794 108.800 0.056 0.000 2.509 252 G HA2 0.175 4.135 3.960 0.000 0.000 0.218 252 G HA3 0.175 4.135 3.960 0.000 0.000 0.218 252 G C 1.400 176.365 174.900 0.109 0.000 1.124 252 G CA 0.474 45.623 45.100 0.081 0.000 0.776 252 G HN 0.790 nan 8.290 nan 0.000 0.547 253 A N -0.324 122.550 122.820 0.089 0.000 2.206 253 A HA 0.515 4.836 4.320 0.000 0.000 0.211 253 A C 1.545 179.181 177.584 0.087 0.000 1.158 253 A CA 1.307 53.384 52.037 0.065 0.000 0.761 253 A CB -0.539 18.473 19.000 0.019 0.000 0.801 253 A HN 1.745 nan 8.150 nan 0.000 0.473 254 G N -1.329 107.565 108.800 0.157 0.000 2.746 254 G HA2 -0.191 3.769 3.960 0.000 0.000 0.685 254 G HA3 -0.191 3.769 3.960 0.000 0.000 0.685 254 G C 0.235 175.124 174.900 -0.018 0.000 1.350 254 G CA -0.028 45.123 45.100 0.085 0.000 0.837 254 G HN 0.425 nan 8.290 nan 0.000 0.564 255 R N 0.232 120.510 120.500 -0.369 0.000 2.320 255 R HA 0.240 4.581 4.340 0.000 0.000 0.211 255 R C 1.684 177.879 176.300 -0.175 0.000 0.931 255 R CA 0.683 56.528 56.100 -0.425 0.000 1.071 255 R CB -0.560 29.258 30.300 -0.803 0.000 1.025 255 R HN 1.006 nan 8.270 nan 0.000 0.495 256 G N 0.348 109.085 108.800 -0.106 0.000 2.380 256 G HA2 0.241 4.201 3.960 0.000 0.000 0.242 256 G HA3 0.241 4.201 3.960 0.000 0.000 0.242 256 G C -0.372 174.506 174.900 -0.036 0.000 1.298 256 G CA -0.261 44.800 45.100 -0.065 0.000 0.878 256 G HN 0.329 nan 8.290 nan 0.000 0.542 257 A N 2.991 125.790 122.820 -0.036 0.000 2.476 257 A HA 0.502 4.822 4.320 0.000 0.000 0.275 257 A C 0.578 178.155 177.584 -0.010 0.000 1.133 257 A CA 0.170 52.195 52.037 -0.019 0.000 0.797 257 A CB 0.085 19.070 19.000 -0.024 0.000 1.081 257 A HN 0.638 nan 8.150 nan 0.000 0.510 258 K N 1.947 122.347 120.400 -0.000 0.000 2.525 258 K HA 0.172 4.493 4.320 0.000 0.000 0.254 258 K C 0.538 177.141 176.600 0.006 0.000 0.934 258 K CA -0.602 55.685 56.287 0.001 0.000 0.802 258 K CB 2.300 34.800 32.500 0.001 0.000 1.295 258 K HN 0.806 nan 8.250 nan 0.000 0.433 259 E N 2.314 122.515 120.200 0.002 0.000 2.038 259 E HA -0.240 4.110 4.350 0.000 0.000 0.195 259 E C 1.527 178.129 176.600 0.003 0.000 1.000 259 E CA 1.898 58.300 56.400 0.003 0.000 0.803 259 E CB 0.032 29.730 29.700 -0.004 0.000 0.750 259 E HN 0.736 nan 8.360 nan 0.000 0.448 260 A N 0.878 123.696 122.820 -0.003 0.000 2.032 260 A HA -0.223 4.097 4.320 0.000 0.000 0.221 260 A C 1.562 179.153 177.584 0.012 0.000 1.165 260 A CA 1.913 53.946 52.037 -0.005 0.000 0.645 260 A CB -0.698 18.297 19.000 -0.008 0.000 0.807 260 A HN 0.458 nan 8.150 nan 0.000 0.453 261 N N -0.935 117.775 118.700 0.018 0.000 2.235 261 N HA 0.319 5.059 4.740 0.000 0.000 0.209 261 N C -0.431 175.104 175.510 0.042 0.000 1.122 261 N CA -0.415 52.653 53.050 0.029 0.000 0.845 261 N CB 0.230 38.736 38.487 0.033 0.000 1.004 261 N HN 0.376 nan 8.380 nan 0.000 0.499 262 L N 0.727 121.974 121.223 0.040 0.000 2.467 262 L HA -0.055 4.285 4.340 0.000 0.000 0.270 262 L C 1.524 178.441 176.870 0.078 0.000 1.205 262 L CA -0.015 54.866 54.840 0.068 0.000 0.828 262 L CB 0.322 42.415 42.059 0.057 0.000 1.101 262 L HN 0.190 nan 8.230 nan 0.000 0.479 263 Y N 1.538 121.850 120.300 0.019 0.000 2.114 263 Y HA -0.350 4.200 4.550 0.001 0.000 0.282 263 Y C 2.574 178.485 175.900 0.018 0.000 1.165 263 Y CA 2.398 60.509 58.100 0.018 0.000 1.148 263 Y CB -0.145 38.324 38.460 0.014 0.000 0.972 263 Y HN 0.844 nan 8.280 nan 0.000 0.504 264 T N -2.316 112.333 114.554 0.159 0.000 2.881 264 T HA -0.143 4.207 4.350 0.000 0.000 0.270 264 T C 1.433 176.127 174.700 -0.010 0.000 1.068 264 T CA 1.515 63.666 62.100 0.084 0.000 1.131 264 T CB -0.223 68.705 68.868 0.100 0.000 0.871 264 T HN 0.378 nan 8.240 nan 0.000 0.479 265 E N 0.270 120.460 120.200 -0.016 0.000 2.400 265 E HA 0.194 4.544 4.350 0.000 0.000 0.195 265 E C 1.793 178.372 176.600 -0.035 0.000 1.012 265 E CA 0.188 56.573 56.400 -0.025 0.000 0.875 265 E CB 0.202 29.894 29.700 -0.012 0.000 0.859 265 E HN 0.493 nan 8.360 nan 0.000 0.498 266 I N 0.458 120.978 120.570 -0.084 0.000 3.300 266 I HA 0.128 4.298 4.170 0.000 0.000 0.279 266 I C 1.135 177.146 176.117 -0.178 0.000 1.172 266 I CA 0.084 61.332 61.300 -0.086 0.000 1.431 266 I CB -0.914 37.034 38.000 -0.086 0.000 1.240 266 I HN -0.214 nan 8.210 nan 0.000 0.453 267 A N 1.727 124.310 122.820 -0.396 0.000 2.561 267 A HA 0.006 4.326 4.320 0.000 0.000 0.234 267 A C 0.765 178.229 177.584 -0.200 0.000 1.055 267 A CA 0.282 52.045 52.037 -0.458 0.000 0.756 267 A CB -0.143 18.255 19.000 -1.002 0.000 0.986 267 A HN 0.484 nan 8.150 nan 0.000 0.505 268 E N -0.907 119.220 120.200 -0.123 0.000 2.389 268 E HA -0.194 4.156 4.350 0.000 0.000 0.243 268 E C 0.240 176.822 176.600 -0.030 0.000 1.154 268 E CA 1.578 57.948 56.400 -0.051 0.000 0.723 268 E CB -1.999 27.684 29.700 -0.028 0.000 1.261 268 E HN 1.699 nan 8.360 nan 0.000 0.390 269 G N -0.348 108.437 108.800 -0.025 0.000 2.547 269 G HA2 0.645 4.606 3.960 0.000 0.000 0.291 269 G HA3 0.645 4.606 3.960 0.000 0.000 0.291 269 G C -0.629 174.293 174.900 0.036 0.000 1.471 269 G CA -0.347 44.761 45.100 0.013 0.000 0.798 269 G HN 0.271 nan 8.290 nan 0.000 0.504 270 I N -1.584 119.028 120.570 0.070 0.000 3.095 270 I HA 0.887 5.057 4.170 0.000 0.000 0.310 270 I C -1.090 175.117 176.117 0.149 0.000 1.196 270 I CA -1.221 60.110 61.300 0.051 0.000 0.985 270 I CB 2.924 40.925 38.000 0.002 0.000 1.250 270 I HN 0.913 nan 8.210 nan 0.000 0.446 271 H N 1.781 120.878 119.070 0.045 0.000 3.060 271 H HA 0.699 5.255 4.556 0.000 0.000 0.330 271 H C -1.759 173.636 175.328 0.113 0.000 1.305 271 H CA -0.824 55.258 56.048 0.057 0.000 1.209 271 H CB 1.109 30.900 29.762 0.049 0.000 1.913 271 H HN 1.027 nan 8.280 nan 0.000 0.534 272 A N 1.480 124.400 122.820 0.168 0.000 2.287 272 A HA 0.646 4.966 4.320 0.000 0.000 0.273 272 A C -1.043 176.709 177.584 0.280 0.000 1.091 272 A CA -0.030 52.065 52.037 0.096 0.000 0.817 272 A CB 0.203 19.201 19.000 -0.003 0.000 1.069 272 A HN 0.747 nan 8.150 nan 0.000 0.492 273 Y N -3.632 116.687 120.300 0.032 0.000 2.705 273 Y HA 0.579 5.130 4.550 0.000 0.000 0.332 273 Y C 0.687 176.633 175.900 0.076 0.000 1.221 273 Y CA -1.033 57.122 58.100 0.093 0.000 1.059 273 Y CB 0.417 38.960 38.460 0.138 0.000 1.298 273 Y HN 1.760 nan 8.280 nan 0.000 0.459 274 G N 1.142 110.078 108.800 0.226 0.000 2.361 274 G HA2 -0.312 3.648 3.960 0.000 0.000 0.294 274 G HA3 -0.312 3.648 3.960 0.000 0.000 0.294 274 G C -0.061 174.869 174.900 0.050 0.000 1.004 274 G CA 0.473 45.668 45.100 0.158 0.000 0.870 274 G HN 0.763 nan 8.290 nan 0.000 0.510 275 I N -0.287 120.292 120.570 0.016 0.000 2.742 275 I HA 0.015 4.186 4.170 0.000 0.000 0.287 275 I C 1.300 177.443 176.117 0.043 0.000 1.186 275 I CA 0.802 62.097 61.300 -0.009 0.000 1.417 275 I CB 0.518 38.517 38.000 -0.003 0.000 1.377 275 I HN 0.411 nan 8.210 nan 0.000 0.556 276 K N 5.871 126.307 120.400 0.059 0.000 5.294 276 K HA -0.204 4.116 4.320 0.000 0.000 0.344 276 K C 0.165 176.858 176.600 0.156 0.000 0.909 276 K CA 0.689 57.043 56.287 0.111 0.000 1.081 276 K CB -1.125 31.418 32.500 0.072 0.000 1.814 276 K HN 1.190 nan 8.250 nan 0.000 0.407 277 G N 2.089 111.050 108.800 0.269 0.000 2.500 277 G HA2 -0.083 3.878 3.960 0.000 0.000 0.227 277 G HA3 -0.083 3.878 3.960 0.000 0.000 0.227 277 G C -0.877 174.272 174.900 0.416 0.000 1.157 277 G CA -0.225 45.081 45.100 0.344 0.000 0.945 277 G HN 0.654 nan 8.290 nan 0.000 0.518 278 H N 0.697 119.961 119.070 0.323 0.000 2.458 278 H HA 0.408 4.964 4.556 0.000 0.000 0.330 278 H C 1.500 176.899 175.328 0.117 0.000 1.111 278 H CA -0.503 55.672 56.048 0.212 0.000 1.245 278 H CB 1.187 31.076 29.762 0.211 0.000 1.456 278 H HN 0.192 nan 8.280 nan 0.000 0.488 279 R N 1.670 122.088 120.500 -0.137 0.000 2.200 279 R HA -0.142 4.199 4.340 0.000 0.000 0.234 279 R C 1.011 177.352 176.300 0.069 0.000 1.127 279 R CA 1.020 57.065 56.100 -0.092 0.000 0.989 279 R CB 0.038 30.207 30.300 -0.217 0.000 0.869 279 R HN 0.603 nan 8.270 nan 0.000 0.459 280 H N -0.652 118.558 119.070 0.233 0.000 2.529 280 H HA 0.028 4.584 4.556 0.000 0.000 0.277 280 H C 1.986 177.133 175.328 -0.302 0.000 0.999 280 H CA 0.329 56.388 56.048 0.018 0.000 1.256 280 H CB -0.068 29.723 29.762 0.047 0.000 1.402 280 H HN -0.049 nan 8.280 nan 0.000 0.566 281 V N 2.280 122.045 119.914 -0.248 0.000 2.233 281 V HA -0.183 3.938 4.120 0.000 0.000 0.247 281 V C -0.256 175.616 176.094 -0.369 0.000 1.050 281 V CA 2.254 64.344 62.300 -0.350 0.000 1.010 281 V CB -1.315 30.374 31.823 -0.223 0.000 0.637 281 V HN 0.411 nan 8.190 nan 0.000 0.444 282 P HA -0.194 nan 4.420 nan 0.000 0.220 282 P C 1.523 178.660 177.300 -0.271 0.000 1.148 282 P CA 1.607 64.434 63.100 -0.455 0.000 0.803 282 P CB 0.142 31.386 31.700 -0.761 0.000 0.782 283 E N 0.057 120.121 120.200 -0.227 0.000 2.047 283 E HA -0.122 4.229 4.350 0.000 0.000 0.191 283 E C 2.176 178.662 176.600 -0.190 0.000 0.987 283 E CA 0.829 57.133 56.400 -0.161 0.000 0.799 283 E CB -0.385 29.279 29.700 -0.059 0.000 0.752 283 E HN 0.154 nan 8.360 nan 0.000 0.449 284 I N 1.160 121.617 120.570 -0.189 0.000 2.142 284 I HA -0.266 3.904 4.170 0.000 0.000 0.240 284 I C 2.330 178.364 176.117 -0.137 0.000 1.078 284 I CA 1.344 62.545 61.300 -0.164 0.000 1.343 284 I CB -0.327 37.539 38.000 -0.223 0.000 1.046 284 I HN 0.138 nan 8.210 nan 0.000 0.405 285 E N 0.384 120.499 120.200 -0.142 0.000 2.118 285 E HA -0.328 4.022 4.350 0.000 0.000 0.195 285 E C 2.116 178.657 176.600 -0.098 0.000 0.992 285 E CA 1.310 57.651 56.400 -0.098 0.000 0.804 285 E CB -0.228 29.422 29.700 -0.085 0.000 0.741 285 E HN 0.541 nan 8.360 nan 0.000 0.458 286 Q N 0.503 120.221 119.800 -0.136 0.000 2.061 286 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 286 Q C 2.224 178.135 176.000 -0.148 0.000 0.984 286 Q CA 1.901 57.618 55.803 -0.143 0.000 0.846 286 Q CB -0.279 28.343 28.738 -0.193 0.000 0.902 286 Q HN 0.279 nan 8.270 nan 0.000 0.421 287 G N 0.776 109.467 108.800 -0.182 0.000 2.408 287 G HA2 -0.174 3.787 3.960 0.000 0.000 0.217 287 G HA3 -0.174 3.787 3.960 0.000 0.000 0.217 287 G C 1.391 176.256 174.900 -0.060 0.000 1.150 287 G CA 0.686 45.704 45.100 -0.137 0.000 0.776 287 G HN 0.316 nan 8.290 nan 0.000 0.542 288 L N 0.660 121.852 121.223 -0.050 0.000 2.109 288 L HA -0.028 4.312 4.340 0.000 0.000 0.207 288 L C 3.117 179.975 176.870 -0.019 0.000 1.086 288 L CA 0.996 55.824 54.840 -0.020 0.000 0.760 288 L CB -0.424 41.626 42.059 -0.015 0.000 0.910 288 L HN 0.155 nan 8.230 nan 0.000 0.437 289 S N -0.375 115.306 115.700 -0.031 0.000 2.382 289 S HA -0.221 4.249 4.470 0.000 0.000 0.228 289 S C 1.889 176.477 174.600 -0.020 0.000 1.027 289 S CA 1.420 59.607 58.200 -0.022 0.000 0.991 289 S CB -0.135 63.050 63.200 -0.026 0.000 0.823 289 S HN 0.446 nan 8.310 nan 0.000 0.469 290 E N 1.253 121.434 120.200 -0.031 0.000 2.077 290 E HA -0.122 4.228 4.350 0.000 0.000 0.193 290 E C 2.035 178.629 176.600 -0.010 0.000 0.989 290 E CA 1.016 57.401 56.400 -0.024 0.000 0.800 290 E CB -0.236 29.443 29.700 -0.036 0.000 0.746 290 E HN 0.476 nan 8.360 nan 0.000 0.452 291 A N 0.720 123.537 122.820 -0.006 0.000 2.014 291 A HA 0.058 4.378 4.320 0.000 0.000 0.218 291 A C 2.218 179.804 177.584 0.003 0.000 1.163 291 A CA 1.418 53.459 52.037 0.006 0.000 0.652 291 A CB -0.339 18.671 19.000 0.017 0.000 0.808 291 A HN 0.389 nan 8.150 nan 0.000 0.449 292 A N -1.461 121.359 122.820 -0.000 0.000 2.147 292 A HA 0.282 4.602 4.320 0.000 0.000 0.211 292 A C 0.794 178.377 177.584 -0.001 0.000 1.160 292 A CA 0.859 52.896 52.037 0.000 0.000 0.781 292 A CB -0.241 18.760 19.000 0.002 0.000 0.842 292 A HN 0.515 nan 8.150 nan 0.000 0.475 293 E N -0.713 119.485 120.200 -0.003 0.000 2.791 293 E HA -0.165 4.185 4.350 0.000 0.000 0.271 293 E C -0.095 176.504 176.600 -0.001 0.000 1.044 293 E CA 0.696 57.094 56.400 -0.003 0.000 0.814 293 E CB -1.827 27.872 29.700 -0.002 0.000 1.400 293 E HN 0.452 nan 8.360 nan 0.000 0.423 294 S N -0.239 115.460 115.700 -0.001 0.000 2.565 294 S HA 0.422 4.893 4.470 0.000 0.000 0.269 294 S C -1.385 173.216 174.600 0.002 0.000 1.153 294 S CA -1.018 57.183 58.200 0.002 0.000 0.835 294 S CB 1.695 64.898 63.200 0.004 0.000 1.122 294 S HN 0.147 nan 8.310 nan 0.000 0.462 295 K N 2.630 123.033 120.400 0.006 0.000 2.363 295 K HA 0.394 4.714 4.320 0.000 0.000 0.289 295 K C -1.114 175.492 176.600 0.010 0.000 1.063 295 K CA 0.032 56.323 56.287 0.008 0.000 0.967 295 K CB -0.199 32.310 32.500 0.014 0.000 0.987 295 K HN 0.351 nan 8.250 nan 0.000 0.473 296 V N 4.962 124.879 119.914 0.005 0.000 2.394 296 V HA 0.318 4.438 4.120 0.000 0.000 0.282 296 V C -0.183 175.920 176.094 0.014 0.000 1.031 296 V CA -0.631 61.675 62.300 0.009 0.000 0.881 296 V CB 1.627 33.453 31.823 0.003 0.000 0.982 296 V HN 0.830 nan 8.190 nan 0.000 0.451 297 T N 6.806 121.376 114.554 0.026 0.000 2.809 297 T HA 0.571 4.921 4.350 0.000 0.000 0.296 297 T C -0.082 174.644 174.700 0.044 0.000 1.015 297 T CA -0.149 61.974 62.100 0.037 0.000 0.954 297 T CB 0.526 69.421 68.868 0.045 0.000 0.950 297 T HN 0.623 nan 8.240 nan 0.000 0.450 298 I N -0.039 120.559 120.570 0.047 0.000 2.924 298 I HA 0.831 5.001 4.170 0.000 0.000 0.316 298 I C 0.037 176.210 176.117 0.092 0.000 1.014 298 I CA -0.841 60.499 61.300 0.066 0.000 1.106 298 I CB 1.819 39.855 38.000 0.059 0.000 1.311 298 I HN 0.441 nan 8.210 nan 0.000 0.502 299 S N 2.886 118.652 115.700 0.109 0.000 2.498 299 S HA 0.556 5.026 4.470 0.000 0.000 0.324 299 S C -1.149 173.548 174.600 0.161 0.000 1.071 299 S CA -0.479 57.787 58.200 0.111 0.000 1.113 299 S CB 0.172 63.419 63.200 0.077 0.000 0.976 299 S HN 0.487 nan 8.310 nan 0.000 0.462 300 F N 4.268 124.199 119.950 -0.033 0.000 2.493 300 F HA 0.621 5.148 4.527 0.000 0.000 0.329 300 F C -0.579 175.134 175.800 -0.145 0.000 1.126 300 F CA -0.233 57.709 58.000 -0.097 0.000 0.937 300 F CB 1.994 40.920 39.000 -0.124 0.000 1.146 300 F HN 0.416 nan 8.300 nan 0.000 0.442 301 T N 8.028 122.090 114.554 -0.820 0.000 2.930 301 T HA 0.374 4.724 4.350 0.000 0.000 0.313 301 T C -2.910 171.177 174.700 -1.021 0.000 1.019 301 T CA -1.136 60.517 62.100 -0.745 0.000 1.004 301 T CB 1.647 70.308 68.868 -0.346 0.000 0.987 301 T HN 0.337 nan 8.240 nan 0.000 0.456 302 P HA 0.483 nan 4.420 nan 0.000 0.282 302 P C -1.140 175.783 177.300 -0.628 0.000 1.259 302 P CA -0.856 61.572 63.100 -1.120 0.000 0.826 302 P CB 1.025 31.820 31.700 -1.509 0.000 1.064 303 N N 0.599 119.193 118.700 -0.176 0.000 2.310 303 N HA 0.362 5.102 4.740 0.000 0.000 0.292 303 N C -1.234 174.395 175.510 0.197 0.000 1.049 303 N CA -0.582 52.488 53.050 0.033 0.000 0.849 303 N CB 1.117 39.583 38.487 -0.035 0.000 1.532 303 N HN 0.237 nan 8.380 nan 0.000 0.479 304 L N 3.348 124.614 121.223 0.072 0.000 2.278 304 L HA 0.449 4.789 4.340 0.000 0.000 0.287 304 L C -0.903 175.885 176.870 -0.137 0.000 1.072 304 L CA -0.260 54.519 54.840 -0.102 0.000 0.819 304 L CB -0.097 41.704 42.059 -0.430 0.000 1.176 304 L HN 0.477 nan 8.230 nan 0.000 0.435 305 I N 3.936 124.480 120.570 -0.043 0.000 2.566 305 I HA 0.164 4.335 4.170 0.000 0.000 0.303 305 I C 0.504 176.595 176.117 -0.044 0.000 0.983 305 I CA -0.772 60.506 61.300 -0.037 0.000 1.235 305 I CB 1.172 39.166 38.000 -0.010 0.000 1.386 305 I HN 0.690 nan 8.210 nan 0.000 0.494 306 C N 5.565 124.839 119.300 -0.044 0.000 3.025 306 C HA 0.587 5.047 4.460 0.000 0.000 0.547 306 C C 0.171 175.136 174.990 -0.041 0.000 1.058 306 C CA -0.758 58.224 59.018 -0.060 0.000 1.164 306 C CB -2.315 25.378 27.740 -0.078 0.000 1.405 306 C HN 0.723 nan 8.230 nan 0.000 0.610 307 M N -0.795 118.787 119.600 -0.029 0.000 2.534 307 M HA 0.485 4.965 4.480 0.000 0.000 0.280 307 M C -0.196 176.093 176.300 -0.018 0.000 1.217 307 M CA -0.634 54.659 55.300 -0.012 0.000 0.893 307 M CB 1.525 34.121 32.600 -0.006 0.000 1.730 307 M HN 0.045 nan 8.290 nan 0.000 0.483 308 K N 1.043 121.432 120.400 -0.018 0.000 1.973 308 K HA 0.030 4.350 4.320 0.000 0.000 0.210 308 K C 0.632 177.193 176.600 -0.065 0.000 1.045 308 K CA 1.717 57.975 56.287 -0.048 0.000 0.937 308 K CB 0.067 32.526 32.500 -0.067 0.000 0.721 308 K HN 0.767 nan 8.250 nan 0.000 0.438 309 R N -0.759 119.706 120.500 -0.058 0.000 2.919 309 R HA 0.633 4.973 4.340 0.000 0.000 0.260 309 R C -0.578 175.700 176.300 -0.037 0.000 1.067 309 R CA -0.609 55.454 56.100 -0.062 0.000 1.003 309 R CB 1.755 32.005 30.300 -0.083 0.000 1.192 309 R HN 0.187 nan 8.270 nan 0.000 0.488 310 G N 0.328 109.102 108.800 -0.044 0.000 2.592 310 G HA2 0.184 4.144 3.960 0.000 0.000 0.685 310 G HA3 0.184 4.144 3.960 0.000 0.000 0.685 310 G C -1.216 173.664 174.900 -0.032 0.000 1.278 310 G CA -0.359 44.722 45.100 -0.032 0.000 0.822 310 G HN 0.783 nan 8.290 nan 0.000 0.652 311 M N 1.189 120.774 119.600 -0.024 0.000 2.365 311 M HA 0.727 5.207 4.480 0.000 0.000 0.287 311 M C -1.352 174.968 176.300 0.035 0.000 1.154 311 M CA -0.770 54.525 55.300 -0.008 0.000 0.941 311 M CB 2.124 34.680 32.600 -0.074 0.000 1.704 311 M HN 0.943 nan 8.290 nan 0.000 0.479 312 Q N 2.723 122.569 119.800 0.077 0.000 2.323 312 Q HA 0.627 4.967 4.340 0.000 0.000 0.271 312 Q C -1.931 174.142 176.000 0.123 0.000 1.048 312 Q CA -0.493 55.359 55.803 0.082 0.000 0.792 312 Q CB 2.504 31.271 28.738 0.049 0.000 1.280 312 Q HN 0.790 nan 8.270 nan 0.000 0.441 313 S N 2.173 117.942 115.700 0.115 0.000 2.478 313 S HA 0.508 4.978 4.470 0.000 0.000 0.312 313 S C -1.121 173.494 174.600 0.025 0.000 1.094 313 S CA -0.452 57.818 58.200 0.117 0.000 1.081 313 S CB 1.786 65.092 63.200 0.176 0.000 1.007 313 S HN 0.604 nan 8.310 nan 0.000 0.475 314 T N 4.316 118.841 114.554 -0.047 0.000 2.770 314 T HA 0.470 4.820 4.350 0.000 0.000 0.283 314 T C -0.376 174.101 174.700 -0.372 0.000 0.988 314 T CA -0.384 61.573 62.100 -0.239 0.000 0.957 314 T CB 0.506 69.193 68.868 -0.303 0.000 0.930 314 T HN 0.427 nan 8.240 nan 0.000 0.443 315 M N 3.706 123.085 119.600 -0.367 0.000 2.167 315 M HA 0.468 4.948 4.480 0.000 0.000 0.333 315 M C -1.083 175.004 176.300 -0.355 0.000 1.030 315 M CA -0.469 54.686 55.300 -0.242 0.000 0.963 315 M CB 0.989 33.559 32.600 -0.051 0.000 1.589 315 M HN 0.485 nan 8.290 nan 0.000 0.431 316 F N 4.060 124.049 119.950 0.064 0.000 2.303 316 F HA 0.514 5.041 4.527 0.000 0.000 0.368 316 F C 0.194 176.026 175.800 0.053 0.000 1.105 316 F CA -0.985 57.049 58.000 0.057 0.000 1.153 316 F CB 0.493 39.516 39.000 0.039 0.000 1.362 316 F HN 0.325 nan 8.300 nan 0.000 0.511 317 V N -0.592 119.425 119.914 0.170 0.000 2.994 317 V HA 0.629 4.749 4.120 0.000 0.000 0.318 317 V C -0.417 175.741 176.094 0.107 0.000 1.085 317 V CA -1.016 61.357 62.300 0.121 0.000 0.998 317 V CB 1.992 33.865 31.823 0.083 0.000 1.063 317 V HN 0.579 nan 8.190 nan 0.000 0.447 318 E N 2.748 122.997 120.200 0.080 0.000 2.175 318 E HA 0.514 4.865 4.350 0.000 0.000 0.278 318 E C -0.816 175.815 176.600 0.050 0.000 0.969 318 E CA -0.537 55.901 56.400 0.064 0.000 0.796 318 E CB 1.946 31.677 29.700 0.052 0.000 1.104 318 E HN 0.661 nan 8.360 nan 0.000 0.395 319 M N 1.704 121.332 119.600 0.047 0.000 2.291 319 M HA 0.360 4.841 4.480 0.000 0.000 0.324 319 M C 0.322 176.637 176.300 0.024 0.000 1.148 319 M CA -0.460 54.861 55.300 0.035 0.000 1.104 319 M CB 1.079 33.701 32.600 0.037 0.000 1.483 319 M HN 0.567 nan 8.290 nan 0.000 0.467 320 A N 2.213 125.041 122.820 0.013 0.000 2.346 320 A HA 0.460 4.780 4.320 0.000 0.000 0.252 320 A C -2.383 175.205 177.584 0.008 0.000 1.089 320 A CA -1.231 50.810 52.037 0.007 0.000 0.797 320 A CB -0.829 18.168 19.000 -0.005 0.000 1.047 320 A HN 0.470 nan 8.150 nan 0.000 0.494 321 P HA 0.201 nan 4.420 nan 0.000 0.262 321 P C 1.008 178.312 177.300 0.006 0.000 1.182 321 P CA 1.993 65.098 63.100 0.007 0.000 0.761 321 P CB 0.417 32.120 31.700 0.005 0.000 0.795 322 G N 1.276 110.081 108.800 0.009 0.000 2.212 322 G HA2 -0.248 3.712 3.960 0.000 0.000 0.266 322 G HA3 -0.248 3.712 3.960 0.000 0.000 0.266 322 G C 0.213 175.119 174.900 0.010 0.000 0.978 322 G CA 0.080 45.185 45.100 0.008 0.000 0.632 322 G HN 0.542 nan 8.290 nan 0.000 0.537 323 V N 1.989 121.910 119.914 0.011 0.000 2.607 323 V HA 0.647 4.767 4.120 0.000 0.000 0.289 323 V C 1.011 177.119 176.094 0.023 0.000 1.053 323 V CA 0.400 62.708 62.300 0.014 0.000 0.996 323 V CB 1.400 33.228 31.823 0.009 0.000 0.995 323 V HN 0.782 nan 8.190 nan 0.000 0.476 324 T N 1.395 115.966 114.554 0.028 0.000 2.949 324 T HA 0.661 5.012 4.350 0.000 0.000 0.287 324 T C 1.111 175.837 174.700 0.044 0.000 1.034 324 T CA -0.053 62.067 62.100 0.033 0.000 1.018 324 T CB 1.901 70.785 68.868 0.027 0.000 1.135 324 T HN 0.703 nan 8.240 nan 0.000 0.532 325 A N 1.214 124.061 122.820 0.046 0.000 1.908 325 A HA -0.118 4.202 4.320 0.000 0.000 0.218 325 A C 2.205 179.827 177.584 0.063 0.000 1.181 325 A CA 2.260 54.330 52.037 0.054 0.000 0.627 325 A CB -1.562 17.467 19.000 0.048 0.000 0.818 325 A HN 0.947 nan 8.150 nan 0.000 0.445 326 N N 0.091 118.816 118.700 0.041 0.000 2.166 326 N HA -0.161 4.579 4.740 0.000 0.000 0.186 326 N C 1.133 176.716 175.510 0.123 0.000 1.019 326 N CA 1.782 54.869 53.050 0.061 0.000 0.856 326 N CB -0.260 38.234 38.487 0.012 0.000 0.993 326 N HN 0.410 nan 8.380 nan 0.000 0.426 327 D N -0.232 120.218 120.400 0.083 0.000 2.117 327 D HA -0.119 4.521 4.640 0.000 0.000 0.197 327 D C 1.795 178.157 176.300 0.103 0.000 0.987 327 D CA 0.688 54.735 54.000 0.079 0.000 0.829 327 D CB -0.295 40.532 40.800 0.044 0.000 0.961 327 D HN 0.222 nan 8.370 nan 0.000 0.460 328 L N -0.027 121.256 121.223 0.101 0.000 2.046 328 L HA -0.166 4.174 4.340 0.000 0.000 0.208 328 L C 2.282 179.230 176.870 0.129 0.000 1.077 328 L CA 1.282 56.187 54.840 0.109 0.000 0.747 328 L CB -1.172 40.941 42.059 0.090 0.000 0.896 328 L HN 0.121 nan 8.230 nan 0.000 0.432 329 Y N 0.013 120.319 120.300 0.008 0.000 2.165 329 Y HA -0.284 4.266 4.550 0.000 0.000 0.286 329 Y C 2.598 178.499 175.900 0.002 0.000 1.155 329 Y CA 1.692 59.780 58.100 -0.020 0.000 1.164 329 Y CB 0.020 38.441 38.460 -0.064 0.000 0.978 329 Y HN 0.227 nan 8.280 nan 0.000 0.513 330 Q N -1.079 118.798 119.800 0.128 0.000 2.167 330 Q HA -0.216 4.125 4.340 0.000 0.000 0.202 330 Q C 2.114 178.105 176.000 -0.016 0.000 0.970 330 Q CA 1.846 57.675 55.803 0.044 0.000 0.855 330 Q CB -0.650 28.151 28.738 0.104 0.000 0.911 330 Q HN 0.666 nan 8.270 nan 0.000 0.438 331 H N 0.571 119.610 119.070 -0.052 0.000 2.389 331 H HA 0.035 4.591 4.556 0.000 0.000 0.299 331 H C 1.929 177.194 175.328 -0.106 0.000 1.081 331 H CA 1.163 57.171 56.048 -0.067 0.000 1.345 331 H CB -0.052 29.686 29.762 -0.040 0.000 1.393 331 H HN 0.083 nan 8.280 nan 0.000 0.520 332 L N -0.001 121.146 121.223 -0.128 0.000 2.093 332 L HA -0.119 4.222 4.340 0.000 0.000 0.208 332 L C 2.590 179.356 176.870 -0.174 0.000 1.085 332 L CA 1.435 56.200 54.840 -0.124 0.000 0.755 332 L CB -0.350 41.699 42.059 -0.017 0.000 0.904 332 L HN 0.254 nan 8.230 nan 0.000 0.435 333 K N 0.495 120.727 120.400 -0.280 0.000 2.002 333 K HA -0.193 4.127 4.320 0.000 0.000 0.209 333 K C 2.376 178.865 176.600 -0.185 0.000 1.048 333 K CA 1.870 58.003 56.287 -0.258 0.000 0.930 333 K CB -0.047 32.263 32.500 -0.318 0.000 0.714 333 K HN 0.319 nan 8.250 nan 0.000 0.438 334 S N -0.551 115.024 115.700 -0.209 0.000 2.402 334 S HA -0.103 4.368 4.470 0.000 0.000 0.229 334 S C 1.910 176.344 174.600 -0.277 0.000 1.021 334 S CA 1.588 59.669 58.200 -0.197 0.000 0.974 334 S CB -0.568 62.532 63.200 -0.166 0.000 0.800 334 S HN 0.309 nan 8.310 nan 0.000 0.484 335 T N 0.536 114.823 114.554 -0.445 0.000 2.821 335 T HA 0.033 4.384 4.350 0.000 0.000 0.267 335 T C 0.527 174.846 174.700 -0.634 0.000 1.046 335 T CA 1.213 62.937 62.100 -0.628 0.000 1.139 335 T CB -0.341 67.974 68.868 -0.922 0.000 0.871 335 T HN 0.612 nan 8.240 nan 0.000 0.454 336 Y N 0.903 121.121 120.300 -0.136 0.000 2.612 336 Y HA 0.263 4.813 4.550 0.000 0.000 0.250 336 Y C 1.924 177.773 175.900 -0.085 0.000 1.175 336 Y CA -1.206 56.842 58.100 -0.086 0.000 1.205 336 Y CB -0.203 38.216 38.460 -0.068 0.000 1.201 336 Y HN 0.379 nan 8.280 nan 0.000 0.532 337 E N -0.531 119.666 120.200 -0.004 0.000 2.118 337 E HA -0.146 4.204 4.350 0.000 0.000 0.195 337 E C 1.855 178.448 176.600 -0.012 0.000 0.992 337 E CA 1.458 57.843 56.400 -0.024 0.000 0.804 337 E CB -0.446 29.221 29.700 -0.055 0.000 0.741 337 E HN 0.379 nan 8.360 nan 0.000 0.458 338 G N 0.848 109.644 108.800 -0.006 0.000 3.448 338 G HA2 0.002 3.962 3.960 0.000 0.000 0.261 338 G HA3 0.002 3.962 3.960 0.000 0.000 0.261 338 G C -0.132 174.779 174.900 0.018 0.000 1.173 338 G CA -0.393 44.704 45.100 -0.005 0.000 0.835 338 G HN -0.004 nan 8.290 nan 0.000 0.534 339 E N 0.510 120.744 120.200 0.057 0.000 2.092 339 E HA 0.120 4.470 4.350 0.000 0.000 0.271 339 E C 0.521 177.133 176.600 0.020 0.000 0.919 339 E CA -0.367 56.085 56.400 0.087 0.000 0.760 339 E CB 1.963 31.800 29.700 0.229 0.000 1.106 339 E HN 0.461 nan 8.360 nan 0.000 0.408 340 E N 2.625 122.773 120.200 -0.086 0.000 2.077 340 E HA -0.168 4.182 4.350 0.000 0.000 0.193 340 E C 0.320 176.809 176.600 -0.185 0.000 0.989 340 E CA 1.239 57.492 56.400 -0.244 0.000 0.800 340 E CB 0.127 29.502 29.700 -0.542 0.000 0.746 340 E HN 0.338 nan 8.360 nan 0.000 0.452 341 F N 0.052 120.120 119.950 0.197 0.000 2.765 341 F HA 0.188 4.715 4.527 0.000 0.000 0.302 341 F C -0.105 175.807 175.800 0.187 0.000 1.111 341 F CA -0.023 58.128 58.000 0.251 0.000 1.359 341 F CB 1.032 40.087 39.000 0.092 0.000 1.097 341 F HN -0.201 nan 8.300 nan 0.000 0.577 342 V N 1.064 121.091 119.914 0.188 0.000 2.357 342 V HA 0.290 4.411 4.120 0.000 0.000 0.281 342 V C -0.303 175.776 176.094 -0.025 0.000 1.015 342 V CA -1.103 61.184 62.300 -0.022 0.000 0.827 342 V CB 1.670 33.241 31.823 -0.419 0.000 1.018 342 V HN -0.005 nan 8.190 nan 0.000 0.432 343 K N 3.996 124.418 120.400 0.038 0.000 2.292 343 K HA 0.664 4.984 4.320 0.000 0.000 0.257 343 K C -1.317 175.226 176.600 -0.094 0.000 0.940 343 K CA -0.903 55.349 56.287 -0.058 0.000 0.811 343 K CB 2.015 34.407 32.500 -0.180 0.000 1.120 343 K HN 0.507 nan 8.250 nan 0.000 0.428 344 L N 6.214 127.364 121.223 -0.122 0.000 2.260 344 L HA 0.316 4.656 4.340 0.000 0.000 0.289 344 L C -0.650 176.146 176.870 -0.123 0.000 1.057 344 L CA -0.214 54.547 54.840 -0.132 0.000 0.811 344 L CB 0.562 42.471 42.059 -0.249 0.000 1.184 344 L HN 0.627 nan 8.230 nan 0.000 0.429 345 L N 4.152 125.322 121.223 -0.090 0.000 2.476 345 L HA 0.126 4.466 4.340 0.000 0.000 0.264 345 L C 0.603 177.490 176.870 0.028 0.000 1.224 345 L CA -0.029 54.749 54.840 -0.103 0.000 0.821 345 L CB 0.123 42.138 42.059 -0.073 0.000 1.101 345 L HN 0.693 nan 8.230 nan 0.000 0.488 346 N N -0.045 118.645 118.700 -0.016 0.000 2.513 346 N HA 0.324 5.064 4.740 0.000 0.000 0.274 346 N C 0.660 176.155 175.510 -0.024 0.000 1.189 346 N CA 0.398 53.460 53.050 0.020 0.000 0.975 346 N CB 1.136 39.607 38.487 -0.027 0.000 1.157 346 N HN 0.834 nan 8.380 nan 0.000 0.465 347 G N 0.893 109.638 108.800 -0.092 0.000 2.652 347 G HA2 -0.386 3.574 3.960 0.000 0.000 0.318 347 G HA3 -0.386 3.574 3.960 0.000 0.000 0.318 347 G C 0.527 175.335 174.900 -0.154 0.000 1.295 347 G CA 0.729 45.735 45.100 -0.156 0.000 0.999 347 G HN 0.740 nan 8.290 nan 0.000 0.548 348 S N -0.497 115.191 115.700 -0.020 0.000 2.583 348 S HA 0.558 5.028 4.470 0.000 0.000 0.239 348 S C 0.661 175.434 174.600 0.288 0.000 0.966 348 S CA 0.836 59.130 58.200 0.157 0.000 0.973 348 S CB 0.321 63.637 63.200 0.192 0.000 0.794 348 S HN 0.988 nan 8.310 nan 0.000 0.463 349 S N 2.033 117.826 115.700 0.154 0.000 2.537 349 S HA 0.244 4.714 4.470 0.000 0.000 0.286 349 S C 0.190 174.976 174.600 0.310 0.000 1.299 349 S CA -0.394 57.902 58.200 0.161 0.000 1.067 349 S CB 0.703 63.933 63.200 0.051 0.000 0.864 349 S HN 0.395 nan 8.310 nan 0.000 0.494 350 V N 6.458 126.555 119.914 0.305 0.000 2.465 350 V HA 0.280 4.400 4.120 0.000 0.000 0.279 350 V C -2.138 174.190 176.094 0.389 0.000 1.045 350 V CA -1.923 60.589 62.300 0.354 0.000 0.938 350 V CB 0.919 32.855 31.823 0.189 0.000 0.986 350 V HN 0.630 nan 8.190 nan 0.000 0.467 351 P HA 0.284 nan 4.420 nan 0.000 0.276 351 P C -0.607 176.927 177.300 0.391 0.000 1.235 351 P CA 0.007 63.336 63.100 0.381 0.000 0.772 351 P CB 0.228 32.120 31.700 0.319 0.000 0.871 352 H N 0.585 119.740 119.070 0.140 0.000 2.457 352 H HA 0.135 4.692 4.556 0.000 0.000 0.335 352 H C 1.253 176.532 175.328 -0.081 0.000 1.115 352 H CA -0.427 55.567 56.048 -0.089 0.000 1.219 352 H CB 1.612 31.059 29.762 -0.525 0.000 1.471 352 H HN 0.417 nan 8.280 nan 0.000 0.491 353 T N 0.094 114.661 114.554 0.021 0.000 2.867 353 T HA -0.204 4.146 4.350 0.000 0.000 0.268 353 T C 1.845 176.539 174.700 -0.011 0.000 1.057 353 T CA 0.884 62.985 62.100 0.002 0.000 1.136 353 T CB -0.088 68.776 68.868 -0.007 0.000 0.874 353 T HN 0.667 nan 8.240 nan 0.000 0.466 354 R N 0.846 121.317 120.500 -0.048 0.000 2.193 354 R HA -0.092 4.248 4.340 0.000 0.000 0.229 354 R C 1.694 178.003 176.300 0.015 0.000 1.110 354 R CA 1.668 57.766 56.100 -0.003 0.000 0.988 354 R CB -0.947 29.356 30.300 0.006 0.000 0.871 354 R HN 0.599 nan 8.270 nan 0.000 0.458 355 H N 0.121 119.182 119.070 -0.015 0.000 2.539 355 H HA 0.075 4.631 4.556 0.000 0.000 0.267 355 H C 1.290 176.567 175.328 -0.086 0.000 0.982 355 H CA 0.399 56.408 56.048 -0.064 0.000 1.146 355 H CB 0.829 30.584 29.762 -0.011 0.000 1.382 355 H HN 0.246 nan 8.280 nan 0.000 0.577 356 V N -3.333 116.555 119.914 -0.044 0.000 3.432 356 V HA 0.193 4.313 4.120 0.000 0.000 0.298 356 V C 0.606 176.687 176.094 -0.022 0.000 1.464 356 V CA -0.422 61.770 62.300 -0.179 0.000 1.046 356 V CB -0.044 31.542 31.823 -0.395 0.000 0.887 356 V HN -0.087 nan 8.190 nan 0.000 0.441 357 V N 3.343 123.280 119.914 0.039 0.000 2.584 357 V HA 0.402 4.523 4.120 0.000 0.000 0.303 357 V C 1.797 177.952 176.094 0.103 0.000 1.035 357 V CA 1.970 64.303 62.300 0.055 0.000 1.172 357 V CB -0.182 31.694 31.823 0.088 0.000 0.896 357 V HN 1.058 nan 8.190 nan 0.000 0.486 358 G N 3.832 112.648 108.800 0.026 0.000 2.199 358 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 358 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 358 G C 0.325 175.216 174.900 -0.015 0.000 0.982 358 G CA 0.454 45.550 45.100 -0.007 0.000 0.632 358 G HN 1.349 nan 8.290 nan 0.000 0.529 359 S N -1.033 114.692 115.700 0.041 0.000 2.739 359 S HA 0.659 5.129 4.470 0.000 0.000 0.306 359 S C 0.295 174.794 174.600 -0.169 0.000 1.115 359 S CA 0.125 58.316 58.200 -0.016 0.000 0.985 359 S CB 1.872 65.103 63.200 0.051 0.000 1.133 359 S HN 0.345 nan 8.310 nan 0.000 0.541 360 N N -0.574 117.938 118.700 -0.313 0.000 2.279 360 N HA 0.254 4.994 4.740 0.000 0.000 0.226 360 N C -1.393 173.994 175.510 -0.205 0.000 1.126 360 N CA -0.272 52.546 53.050 -0.388 0.000 0.846 360 N CB -0.306 37.725 38.487 -0.760 0.000 1.050 360 N HN 0.546 nan 8.380 nan 0.000 0.502 361 Y N -0.437 119.882 120.300 0.031 0.000 2.316 361 Y HA 0.378 4.929 4.550 0.000 0.000 0.324 361 Y C 0.460 176.307 175.900 -0.088 0.000 1.267 361 Y CA -1.610 56.526 58.100 0.059 0.000 1.311 361 Y CB 0.847 39.261 38.460 -0.078 0.000 1.267 361 Y HN -0.019 nan 8.280 nan 0.000 0.516 362 C N 4.935 124.372 119.300 0.230 0.000 2.344 362 C HA 0.664 5.124 4.460 0.000 0.000 0.326 362 C C -1.456 173.712 174.990 0.297 0.000 1.201 362 C CA -0.997 58.092 59.018 0.118 0.000 1.410 362 C CB -1.610 26.167 27.740 0.061 0.000 2.070 362 C HN 0.518 nan 8.230 nan 0.000 0.445 363 F N 6.815 126.795 119.950 0.050 0.000 2.421 363 F HA 0.756 5.283 4.527 0.000 0.000 0.337 363 F C 0.415 176.231 175.800 0.026 0.000 1.105 363 F CA -1.160 56.850 58.000 0.018 0.000 1.049 363 F CB 1.604 40.627 39.000 0.038 0.000 1.139 363 F HN 0.757 nan 8.300 nan 0.000 0.479 364 M N 2.228 121.936 119.600 0.179 0.000 2.622 364 M HA 0.677 5.158 4.480 0.000 0.000 0.276 364 M C -1.762 174.582 176.300 0.073 0.000 1.265 364 M CA -0.727 54.643 55.300 0.117 0.000 0.850 364 M CB 3.249 35.883 32.600 0.058 0.000 1.720 364 M HN 0.404 nan 8.290 nan 0.000 0.465 365 N N -0.116 118.625 118.700 0.069 0.000 2.961 365 N HA 0.688 5.428 4.740 0.000 0.000 0.245 365 N C -2.338 173.077 175.510 -0.158 0.000 1.404 365 N CA -0.438 52.577 53.050 -0.059 0.000 0.880 365 N CB 3.071 41.472 38.487 -0.142 0.000 1.461 365 N HN 0.762 nan 8.380 nan 0.000 0.510 366 V N 1.927 121.636 119.914 -0.342 0.000 2.656 366 V HA 0.793 4.913 4.120 0.000 0.000 0.307 366 V C -1.437 174.337 176.094 -0.534 0.000 1.051 366 V CA -0.365 61.800 62.300 -0.226 0.000 0.893 366 V CB 0.949 32.775 31.823 0.004 0.000 0.999 366 V HN 0.539 nan 8.190 nan 0.000 0.426 367 F N 2.736 122.722 119.950 0.061 0.000 2.593 367 F HA 0.568 5.095 4.527 0.000 0.000 0.320 367 F C 0.228 176.056 175.800 0.046 0.000 1.060 367 F CA -0.770 57.254 58.000 0.041 0.000 0.940 367 F CB 1.588 40.610 39.000 0.036 0.000 1.268 367 F HN 0.509 nan 8.300 nan 0.000 0.475 368 E N 1.278 121.616 120.200 0.229 0.000 2.373 368 E HA 0.016 4.366 4.350 0.000 0.000 0.267 368 E C -1.073 175.620 176.600 0.156 0.000 1.032 368 E CA -0.300 56.188 56.400 0.147 0.000 0.889 368 E CB 0.703 30.464 29.700 0.101 0.000 0.984 368 E HN 0.532 nan 8.360 nan 0.000 0.425 369 D N 2.861 123.341 120.400 0.133 0.000 2.253 369 D HA 0.057 4.697 4.640 0.000 0.000 0.249 369 D C 0.828 177.180 176.300 0.086 0.000 1.049 369 D CA -0.197 53.881 54.000 0.130 0.000 0.929 369 D CB 1.161 42.047 40.800 0.144 0.000 1.176 369 D HN 0.502 nan 8.370 nan 0.000 0.437 370 R N 2.594 123.136 120.500 0.069 0.000 2.120 370 R HA 0.002 4.343 4.340 0.000 0.000 0.234 370 R C 0.614 176.936 176.300 0.037 0.000 1.123 370 R CA 0.655 56.781 56.100 0.044 0.000 0.975 370 R CB 0.045 30.362 30.300 0.028 0.000 0.866 370 R HN 0.499 nan 8.270 nan 0.000 0.446 371 I N 3.200 123.794 120.570 0.040 0.000 2.471 371 I HA 0.120 4.290 4.170 0.000 0.000 0.286 371 I C -2.027 174.113 176.117 0.039 0.000 1.079 371 I CA -2.154 59.165 61.300 0.032 0.000 1.398 371 I CB 1.105 39.122 38.000 0.028 0.000 1.403 371 I HN -0.019 nan 8.210 nan 0.000 0.530 372 P HA 0.021 nan 4.420 nan 0.000 0.265 372 P C 0.775 178.096 177.300 0.034 0.000 1.193 372 P CA 0.673 63.791 63.100 0.031 0.000 0.765 372 P CB 0.601 32.314 31.700 0.023 0.000 0.823 373 G N 1.883 110.705 108.800 0.038 0.000 2.176 373 G HA2 -0.256 3.705 3.960 0.000 0.000 0.253 373 G HA3 -0.256 3.705 3.960 0.000 0.000 0.253 373 G C 0.301 175.232 174.900 0.051 0.000 0.979 373 G CA -0.276 44.847 45.100 0.039 0.000 0.641 373 G HN 0.560 nan 8.290 nan 0.000 0.530 374 R N 0.150 120.688 120.500 0.064 0.000 2.787 374 R HA 0.818 5.158 4.340 0.000 0.000 0.271 374 R C -0.003 176.359 176.300 0.104 0.000 0.993 374 R CA 0.117 56.269 56.100 0.087 0.000 0.993 374 R CB 1.787 32.146 30.300 0.098 0.000 1.155 374 R HN 0.617 nan 8.270 nan 0.000 0.486 375 A N 1.856 124.749 122.820 0.123 0.000 2.527 375 A HA 0.713 5.034 4.320 0.000 0.000 0.293 375 A C -1.148 176.530 177.584 0.156 0.000 1.117 375 A CA -0.720 51.396 52.037 0.132 0.000 0.723 375 A CB 1.365 20.426 19.000 0.101 0.000 1.313 375 A HN 0.602 nan 8.150 nan 0.000 0.411 376 I N 1.235 121.906 120.570 0.167 0.000 2.447 376 I HA 0.397 4.567 4.170 0.000 0.000 0.287 376 I C -1.083 175.116 176.117 0.137 0.000 1.023 376 I CA -0.175 61.188 61.300 0.105 0.000 1.083 376 I CB 1.687 39.781 38.000 0.157 0.000 1.245 376 I HN 0.457 nan 8.210 nan 0.000 0.434 377 I N 6.943 127.522 120.570 0.016 0.000 2.404 377 I HA 0.481 4.651 4.170 0.000 0.000 0.293 377 I C -0.476 175.666 176.117 0.042 0.000 0.992 377 I CA -0.558 60.779 61.300 0.062 0.000 1.149 377 I CB 1.933 39.954 38.000 0.036 0.000 1.315 377 I HN 0.368 nan 8.210 nan 0.000 0.446 378 I N 4.816 125.473 120.570 0.145 0.000 2.406 378 I HA 0.334 4.504 4.170 0.000 0.000 0.290 378 I C -0.224 175.970 176.117 0.127 0.000 0.999 378 I CA -0.287 61.089 61.300 0.127 0.000 1.124 378 I CB 1.997 40.120 38.000 0.205 0.000 1.289 378 I HN 0.457 nan 8.210 nan 0.000 0.441 379 S N 6.119 121.877 115.700 0.096 0.000 2.594 379 S HA 0.763 5.233 4.470 0.000 0.000 0.296 379 S C -0.862 173.795 174.600 0.095 0.000 1.124 379 S CA -0.552 57.707 58.200 0.097 0.000 1.011 379 S CB 1.408 64.652 63.200 0.073 0.000 1.016 379 S HN 0.454 nan 8.310 nan 0.000 0.485 380 V N 3.999 123.975 119.914 0.102 0.000 2.823 380 V HA 0.933 5.053 4.120 0.000 0.000 0.312 380 V C -0.574 175.530 176.094 0.017 0.000 1.072 380 V CA -0.879 61.460 62.300 0.065 0.000 0.937 380 V CB 1.188 33.058 31.823 0.078 0.000 1.013 380 V HN 0.994 nan 8.190 nan 0.000 0.430 381 I N -0.753 119.809 120.570 -0.014 0.000 3.181 381 I HA 0.644 4.814 4.170 0.000 0.000 0.311 381 I C -1.495 174.585 176.117 -0.061 0.000 1.287 381 I CA -0.685 60.585 61.300 -0.050 0.000 0.958 381 I CB 2.305 40.282 38.000 -0.039 0.000 1.294 381 I HN 0.640 nan 8.210 nan 0.000 0.467 382 D N 2.836 123.190 120.400 -0.077 0.000 2.347 382 D HA 0.125 4.765 4.640 0.000 0.000 0.235 382 D C 1.006 177.255 176.300 -0.086 0.000 1.149 382 D CA -0.221 53.733 54.000 -0.078 0.000 0.850 382 D CB 0.858 41.607 40.800 -0.086 0.000 1.061 382 D HN 0.697 nan 8.370 nan 0.000 0.487 383 N N 4.593 123.242 118.700 -0.085 0.000 2.258 383 N HA -0.210 4.530 4.740 0.000 0.000 0.187 383 N C 1.537 177.001 175.510 -0.078 0.000 1.012 383 N CA 0.937 53.932 53.050 -0.092 0.000 0.870 383 N CB -0.192 38.230 38.487 -0.108 0.000 0.977 383 N HN 0.508 nan 8.380 nan 0.000 0.434 384 L N -0.093 121.078 121.223 -0.086 0.000 2.375 384 L HA 0.088 4.428 4.340 0.000 0.000 0.215 384 L C 1.799 178.600 176.870 -0.115 0.000 1.108 384 L CA 0.073 54.861 54.840 -0.088 0.000 0.830 384 L CB 0.130 42.125 42.059 -0.106 0.000 0.959 384 L HN -0.007 nan 8.230 nan 0.000 0.457 385 V N -0.900 118.935 119.914 -0.132 0.000 3.263 385 V HA 0.002 4.122 4.120 0.000 0.000 0.208 385 V C 1.983 177.978 176.094 -0.166 0.000 1.184 385 V CA 0.373 62.572 62.300 -0.167 0.000 1.341 385 V CB -0.372 31.337 31.823 -0.191 0.000 1.238 385 V HN 0.083 nan 8.190 nan 0.000 0.504 386 K N 1.725 122.024 120.400 -0.169 0.000 2.211 386 K HA -0.098 4.222 4.320 0.000 0.000 0.204 386 K C 1.705 178.238 176.600 -0.111 0.000 1.047 386 K CA 1.703 57.896 56.287 -0.157 0.000 0.935 386 K CB -1.024 31.403 32.500 -0.123 0.000 0.728 386 K HN 0.541 nan 8.250 nan 0.000 0.452 387 G N -1.837 106.905 108.800 -0.096 0.000 2.813 387 G HA2 0.270 4.230 3.960 0.000 0.000 0.209 387 G HA3 0.270 4.230 3.960 0.000 0.000 0.209 387 G C 0.669 175.530 174.900 -0.066 0.000 1.150 387 G CA 0.632 45.686 45.100 -0.076 0.000 0.785 387 G HN 0.485 nan 8.290 nan 0.000 0.535 388 A N -0.615 122.157 122.820 -0.080 0.000 1.560 388 A HA 0.495 4.815 4.320 0.000 0.000 0.162 388 A C 1.949 179.477 177.584 -0.092 0.000 1.499 388 A CA 0.988 52.988 52.037 -0.062 0.000 2.670 388 A CB -0.821 18.158 19.000 -0.035 0.000 2.896 388 A HN 0.031 nan 8.150 nan 0.000 1.269 389 S N 0.699 116.328 115.700 -0.118 0.000 2.400 389 S HA -0.035 4.435 4.470 0.000 0.000 0.232 389 S C 1.871 176.350 174.600 -0.202 0.000 1.025 389 S CA 1.687 59.776 58.200 -0.185 0.000 0.993 389 S CB -0.532 62.544 63.200 -0.207 0.000 0.808 389 S HN 0.972 nan 8.310 nan 0.000 0.478 390 G N 0.848 109.532 108.800 -0.193 0.000 2.402 390 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 390 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 390 G C 1.269 176.040 174.900 -0.215 0.000 1.162 390 G CA 0.874 45.836 45.100 -0.229 0.000 0.777 390 G HN 0.544 nan 8.290 nan 0.000 0.539 391 Q N 0.084 119.780 119.800 -0.174 0.000 2.230 391 Q HA 0.165 4.506 4.340 0.000 0.000 0.202 391 Q C 2.677 178.644 176.000 -0.054 0.000 0.963 391 Q CA 1.266 56.990 55.803 -0.133 0.000 0.866 391 Q CB -0.258 28.411 28.738 -0.116 0.000 0.931 391 Q HN 0.389 nan 8.270 nan 0.000 0.452 392 A N -0.162 122.637 122.820 -0.035 0.000 1.902 392 A HA -0.126 4.194 4.320 0.000 0.000 0.217 392 A C 2.157 179.878 177.584 0.228 0.000 1.181 392 A CA 1.536 53.626 52.037 0.088 0.000 0.623 392 A CB -0.680 18.348 19.000 0.045 0.000 0.818 392 A HN 0.296 nan 8.150 nan 0.000 0.443 393 V N -0.130 119.848 119.914 0.106 0.000 2.427 393 V HA -0.273 3.847 4.120 0.000 0.000 0.248 393 V C 2.654 178.869 176.094 0.202 0.000 1.051 393 V CA 2.123 64.572 62.300 0.249 0.000 1.048 393 V CB -0.771 31.104 31.823 0.088 0.000 0.666 393 V HN 0.726 nan 8.190 nan 0.000 0.456 394 Q N 0.102 119.928 119.800 0.043 0.000 2.084 394 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 394 Q C 2.167 178.222 176.000 0.092 0.000 0.978 394 Q CA 1.743 57.558 55.803 0.021 0.000 0.844 394 Q CB -0.045 28.638 28.738 -0.092 0.000 0.898 394 Q HN 0.650 nan 8.270 nan 0.000 0.426 395 N N 0.440 119.195 118.700 0.091 0.000 2.142 395 N HA -0.145 4.595 4.740 0.000 0.000 0.186 395 N C 1.715 177.294 175.510 0.115 0.000 1.023 395 N CA 0.709 53.809 53.050 0.084 0.000 0.852 395 N CB -0.277 38.240 38.487 0.049 0.000 0.998 395 N HN 0.202 nan 8.380 nan 0.000 0.424 396 L N 1.960 123.294 121.223 0.186 0.000 2.093 396 L HA -0.019 4.321 4.340 0.000 0.000 0.208 396 L C 1.638 178.700 176.870 0.320 0.000 1.085 396 L CA 1.450 56.391 54.840 0.168 0.000 0.755 396 L CB -0.753 41.382 42.059 0.126 0.000 0.904 396 L HN 0.065 nan 8.230 nan 0.000 0.435 397 N N -0.320 118.603 118.700 0.372 0.000 2.043 397 N HA -0.214 4.526 4.740 0.000 0.000 0.193 397 N C 1.846 177.467 175.510 0.186 0.000 1.037 397 N CA 1.744 54.969 53.050 0.292 0.000 0.851 397 N CB -0.555 38.028 38.487 0.160 0.000 1.027 397 N HN 0.316 nan 8.380 nan 0.000 0.422 398 L N 1.235 122.541 121.223 0.137 0.000 2.042 398 L HA -0.059 4.281 4.340 0.000 0.000 0.210 398 L C 2.170 179.085 176.870 0.075 0.000 1.076 398 L CA 1.516 56.412 54.840 0.094 0.000 0.749 398 L CB -0.542 41.564 42.059 0.078 0.000 0.893 398 L HN 0.130 nan 8.230 nan 0.000 0.432 399 M N -1.738 117.903 119.600 0.068 0.000 2.229 399 M HA -0.160 4.320 4.480 0.000 0.000 0.264 399 M C 1.512 177.833 176.300 0.035 0.000 1.063 399 M CA 1.302 56.619 55.300 0.029 0.000 1.114 399 M CB -0.226 32.369 32.600 -0.009 0.000 1.387 399 M HN 0.220 nan 8.290 nan 0.000 0.420 400 M N -0.756 118.895 119.600 0.085 0.000 2.495 400 M HA 0.263 4.743 4.480 0.000 0.000 0.237 400 M C 1.267 177.625 176.300 0.096 0.000 1.131 400 M CA 0.565 55.922 55.300 0.095 0.000 1.032 400 M CB -0.747 31.967 32.600 0.190 0.000 1.513 400 M HN 0.500 nan 8.290 nan 0.000 0.488 401 G N 1.482 110.333 108.800 0.084 0.000 2.136 401 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 401 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 401 G C 0.008 174.952 174.900 0.073 0.000 0.989 401 G CA -0.068 45.072 45.100 0.066 0.000 0.682 401 G HN 0.427 nan 8.290 nan 0.000 0.522 402 L N -0.021 121.260 121.223 0.098 0.000 2.352 402 L HA 0.511 4.851 4.340 0.000 0.000 0.269 402 L C -1.859 175.045 176.870 0.056 0.000 1.034 402 L CA -2.488 52.397 54.840 0.075 0.000 0.806 402 L CB 1.215 43.329 42.059 0.092 0.000 1.244 402 L HN -0.164 nan 8.230 nan 0.000 0.447 403 P HA 0.005 nan 4.420 nan 0.000 0.265 403 P C 0.075 177.406 177.300 0.052 0.000 1.193 403 P CA 0.089 63.206 63.100 0.029 0.000 0.765 403 P CB 0.514 32.215 31.700 0.001 0.000 0.823 404 E N 2.169 122.425 120.200 0.094 0.000 2.160 404 E HA -0.225 4.125 4.350 0.000 0.000 0.195 404 E C 1.121 177.855 176.600 0.225 0.000 0.991 404 E CA 1.314 57.807 56.400 0.155 0.000 0.810 404 E CB -0.291 29.529 29.700 0.200 0.000 0.742 404 E HN 0.564 nan 8.360 nan 0.000 0.466 405 N N 0.339 119.173 118.700 0.223 0.000 2.461 405 N HA -0.061 4.679 4.740 0.000 0.000 0.188 405 N C -0.121 175.441 175.510 0.087 0.000 1.134 405 N CA 0.281 53.511 53.050 0.301 0.000 0.878 405 N CB -0.320 38.258 38.487 0.151 0.000 0.972 405 N HN -0.214 nan 8.380 nan 0.000 0.456 406 T N 0.798 115.324 114.554 -0.045 0.000 2.792 406 T HA 0.345 4.695 4.350 0.000 0.000 0.286 406 T C 1.306 175.788 174.700 -0.363 0.000 0.970 406 T CA 0.798 62.732 62.100 -0.275 0.000 1.187 406 T CB -0.080 68.525 68.868 -0.438 0.000 0.915 406 T HN 0.581 nan 8.240 nan 0.000 0.529 407 G N 3.192 111.805 108.800 -0.312 0.000 2.153 407 G HA2 -0.240 3.721 3.960 0.000 0.000 0.252 407 G HA3 -0.240 3.721 3.960 0.000 0.000 0.252 407 G C 0.406 175.271 174.900 -0.058 0.000 0.994 407 G CA 0.078 45.067 45.100 -0.185 0.000 0.698 407 G HN 0.719 nan 8.290 nan 0.000 0.521 408 L N -0.828 120.385 121.223 -0.017 0.000 3.289 408 L HA 0.307 4.647 4.340 0.000 0.000 0.291 408 L C 1.566 178.512 176.870 0.127 0.000 1.279 408 L CA -0.129 54.708 54.840 -0.005 0.000 1.025 408 L CB 0.649 42.634 42.059 -0.123 0.000 1.413 408 L HN 0.221 nan 8.230 nan 0.000 0.593 409 Q N -0.363 119.503 119.800 0.111 0.000 2.246 409 Q HA 0.074 4.415 4.340 0.000 0.000 0.202 409 Q C -0.150 175.926 176.000 0.126 0.000 0.883 409 Q CA -0.303 55.569 55.803 0.114 0.000 0.952 409 Q CB 0.490 29.271 28.738 0.070 0.000 1.078 409 Q HN 0.342 nan 8.270 nan 0.000 0.493 410 Y N 2.888 123.179 120.300 -0.016 0.000 2.650 410 Y HA -0.100 4.450 4.550 0.000 0.000 0.331 410 Y C 0.208 176.117 175.900 0.016 0.000 1.165 410 Y CA 0.103 58.200 58.100 -0.004 0.000 1.473 410 Y CB 0.368 38.813 38.460 -0.025 0.000 1.224 410 Y HN 0.035 nan 8.280 nan 0.000 0.533 411 Q N 7.715 127.479 119.800 -0.060 0.000 2.354 411 Q HA 0.254 4.594 4.340 0.000 0.000 0.244 411 Q C -2.238 173.795 176.000 0.055 0.000 0.969 411 Q CA -2.086 53.760 55.803 0.071 0.000 0.885 411 Q CB 0.407 29.168 28.738 0.038 0.000 1.241 411 Q HN 0.569 nan 8.270 nan 0.000 0.461 412 P HA -0.080 nan 4.420 nan 0.000 0.264 412 P C -0.503 176.914 177.300 0.195 0.000 1.183 412 P CA -0.106 63.137 63.100 0.238 0.000 0.763 412 P CB 0.288 32.127 31.700 0.231 0.000 0.807 413 L N 6.083 127.459 121.223 0.255 0.000 2.356 413 L HA 0.453 4.793 4.340 0.000 0.000 0.282 413 L C -1.066 175.950 176.870 0.244 0.000 1.132 413 L CA 0.002 54.961 54.840 0.198 0.000 0.923 413 L CB -1.396 40.802 42.059 0.231 0.000 1.278 413 L HN 0.174 nan 8.230 nan 0.000 0.436 414 F N 6.277 126.274 119.950 0.079 0.000 2.581 414 F HA 0.735 5.262 4.527 0.000 0.000 0.311 414 F C -1.941 173.899 175.800 0.066 0.000 1.113 414 F CA -1.381 56.675 58.000 0.093 0.000 0.935 414 F CB 0.834 39.926 39.000 0.153 0.000 1.232 414 F HN 0.473 nan 8.300 nan 0.000 0.445 415 P HA 0.000 nan 4.420 nan 0.000 0.216 415 P CA 0.000 62.481 63.100 -1.032 0.000 0.800 415 P CB 0.000 31.194 31.700 -0.844 0.000 0.726