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 1f89_1_A DATA FIRST_RESID 2 DATA SEQUENCE SASKILSQKI KVALVQLSGS SPDKMANLQR AATFIERAMK EQPDTKLVVL DATA SEQUENCE PECFNSPYST DQFRKYSEVI NPKEPSTSVQ FLSNLANKFK IILVGGTIPE DATA SEQUENCE LDPKTDKIYN TSIIFNEDGK LIDKHRKVHL XXXXXXXXXX FHESETLSPG DATA SEQUENCE EKSTTIDTKY GKFGVGICYD MRFPELAMLS ARKGAFAMIY PSAFNTVTGP DATA SEQUENCE LHWHLLARSR AVDNQVYVML CSPARNLQSS YHAYGHSIVV DPRGKIVAEA DATA SEQUENCE GEGEEIIYAE LDPEVIESFR QAVPLTKQRR F 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.019 0.000 1.055 2 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 2 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 3 A N 1.803 124.616 122.820 -0.012 0.000 1.668 3 A HA 0.553 4.874 4.320 0.002 0.000 0.256 3 A C -0.022 177.562 177.584 -0.001 0.000 0.976 3 A CA -0.139 51.892 52.037 -0.010 0.000 0.862 3 A CB -0.569 18.427 19.000 -0.008 0.000 0.979 3 A HN 1.551 nan 8.150 nan 0.000 0.330 4 S N 1.214 116.913 115.700 -0.001 0.000 3.416 4 S HA -0.116 4.355 4.470 0.002 0.000 0.534 4 S C 0.202 174.815 174.600 0.021 0.000 0.664 4 S CA 1.349 59.556 58.200 0.010 0.000 1.377 4 S CB -0.792 62.416 63.200 0.013 0.000 1.037 4 S HN 1.338 nan 8.310 nan 0.000 0.845 5 K N 1.760 122.179 120.400 0.033 0.000 3.157 5 K HA 0.383 4.704 4.320 0.002 0.000 0.227 5 K C 1.492 178.138 176.600 0.075 0.000 2.067 5 K CA 0.657 56.972 56.287 0.046 0.000 1.439 5 K CB -0.330 32.194 32.500 0.040 0.000 2.372 5 K HN 0.531 nan 8.250 nan 0.000 0.557 6 I N 0.807 121.435 120.570 0.096 0.000 3.790 6 I HA 0.116 4.288 4.170 0.002 0.000 0.305 6 I C -0.184 176.052 176.117 0.198 0.000 1.253 6 I CA 0.093 61.497 61.300 0.173 0.000 1.355 6 I CB 0.736 38.851 38.000 0.192 0.000 1.137 6 I HN -0.066 nan 8.210 nan 0.000 0.435 7 L N 0.189 121.434 121.223 0.037 0.000 2.441 7 L HA 0.297 4.638 4.340 0.002 0.000 0.270 7 L C 1.133 177.952 176.870 -0.084 0.000 0.973 7 L CA -0.203 54.525 54.840 -0.188 0.000 0.842 7 L CB 1.594 43.456 42.059 -0.328 0.000 1.239 7 L HN 0.058 nan 8.230 nan 0.000 0.406 8 S N 3.234 118.918 115.700 -0.028 0.000 2.368 8 S HA -0.067 4.404 4.470 0.002 0.000 0.225 8 S C 0.493 175.102 174.600 0.015 0.000 1.030 8 S CA 1.120 59.335 58.200 0.025 0.000 0.999 8 S CB -0.291 62.951 63.200 0.071 0.000 0.844 8 S HN 0.780 nan 8.310 nan 0.000 0.459 9 Q N -0.782 119.018 119.800 0.000 0.000 2.693 9 Q HA 0.498 4.839 4.340 0.002 0.000 0.306 9 Q C -1.743 174.189 176.000 -0.113 0.000 0.969 9 Q CA -1.338 54.451 55.803 -0.023 0.000 0.757 9 Q CB 0.859 29.624 28.738 0.044 0.000 1.494 9 Q HN -0.045 nan 8.270 nan 0.000 0.459 10 K N 1.787 122.126 120.400 -0.101 0.000 2.349 10 K HA 0.313 4.634 4.320 0.002 0.000 0.289 10 K C -0.266 176.217 176.600 -0.194 0.000 1.064 10 K CA -0.017 56.186 56.287 -0.140 0.000 0.947 10 K CB 0.030 32.475 32.500 -0.091 0.000 1.007 10 K HN 0.545 nan 8.250 nan 0.000 0.478 11 I N 0.041 120.435 120.570 -0.292 0.000 2.406 11 I HA 0.374 4.546 4.170 0.002 0.000 0.290 11 I C -0.516 175.442 176.117 -0.264 0.000 0.999 11 I CA -1.067 60.021 61.300 -0.353 0.000 1.124 11 I CB 1.413 39.045 38.000 -0.613 0.000 1.289 11 I HN 0.241 nan 8.210 nan 0.000 0.441 12 K N 5.605 125.892 120.400 -0.189 0.000 2.174 12 K HA 0.600 4.921 4.320 0.002 0.000 0.275 12 K C -0.301 176.233 176.600 -0.111 0.000 1.015 12 K CA -0.638 55.574 56.287 -0.124 0.000 0.933 12 K CB 2.145 34.602 32.500 -0.072 0.000 1.025 12 K HN 0.654 nan 8.250 nan 0.000 0.463 13 V N -1.848 118.019 119.914 -0.079 0.000 3.126 13 V HA 0.924 5.046 4.120 0.002 0.000 0.314 13 V C -1.108 174.973 176.094 -0.021 0.000 1.138 13 V CA -1.059 61.196 62.300 -0.075 0.000 1.034 13 V CB 1.832 33.580 31.823 -0.125 0.000 1.075 13 V HN 0.795 nan 8.190 nan 0.000 0.442 14 A N 2.845 125.622 122.820 -0.071 0.000 2.414 14 A HA 0.794 5.115 4.320 0.002 0.000 0.286 14 A C -1.010 176.462 177.584 -0.187 0.000 1.073 14 A CA -0.550 51.387 52.037 -0.166 0.000 0.727 14 A CB 1.038 19.971 19.000 -0.112 0.000 1.215 14 A HN 0.970 nan 8.150 nan 0.000 0.430 15 L N 2.643 123.733 121.223 -0.221 0.000 2.289 15 L HA 0.480 4.821 4.340 0.002 0.000 0.285 15 L C -0.549 176.214 176.870 -0.179 0.000 1.049 15 L CA -0.872 53.877 54.840 -0.152 0.000 0.804 15 L CB 1.714 43.714 42.059 -0.099 0.000 1.195 15 L HN 0.425 nan 8.230 nan 0.000 0.428 16 V N 3.499 123.329 119.914 -0.139 0.000 2.277 16 V HA 0.114 4.235 4.120 0.002 0.000 0.269 16 V C 0.372 176.374 176.094 -0.154 0.000 1.036 16 V CA -0.398 61.817 62.300 -0.142 0.000 0.821 16 V CB 1.052 32.799 31.823 -0.126 0.000 1.052 16 V HN 0.766 nan 8.190 nan 0.000 0.462 17 Q N 3.819 123.527 119.800 -0.153 0.000 3.004 17 Q HA 0.222 4.563 4.340 0.002 0.000 0.256 17 Q C -0.278 175.577 176.000 -0.241 0.000 1.387 17 Q CA -0.326 55.385 55.803 -0.152 0.000 0.962 17 Q CB 0.214 28.871 28.738 -0.134 0.000 1.676 17 Q HN 0.709 nan 8.270 nan 0.000 0.568 18 L N 1.215 122.271 121.223 -0.278 0.000 2.417 18 L HA 0.183 4.524 4.340 0.002 0.000 0.268 18 L C -0.017 176.707 176.870 -0.242 0.000 1.158 18 L CA 0.563 55.166 54.840 -0.395 0.000 0.819 18 L CB 1.616 43.474 42.059 -0.335 0.000 1.112 18 L HN 0.298 nan 8.230 nan 0.000 0.458 19 S N 3.105 118.647 115.700 -0.264 0.000 2.790 19 S HA 0.616 5.087 4.470 0.002 0.000 0.202 19 S C 0.206 174.756 174.600 -0.083 0.000 1.383 19 S CA -0.090 58.029 58.200 -0.135 0.000 1.026 19 S CB -0.656 62.473 63.200 -0.118 0.000 1.253 19 S HN 0.945 nan 8.310 nan 0.000 0.489 20 G N 0.821 109.600 108.800 -0.034 0.000 3.271 20 G HA2 0.469 4.430 3.960 0.002 0.000 0.174 20 G HA3 0.469 4.430 3.960 0.002 0.000 0.174 20 G C 0.226 175.131 174.900 0.008 0.000 1.385 20 G CA -0.014 45.099 45.100 0.022 0.000 0.979 20 G HN 0.942 nan 8.290 nan 0.000 0.610 21 S N -1.092 114.607 115.700 -0.002 0.000 3.476 21 S HA -0.205 4.266 4.470 0.002 0.000 0.309 21 S C 0.773 175.327 174.600 -0.076 0.000 1.222 21 S CA 0.740 58.902 58.200 -0.063 0.000 0.922 21 S CB -2.143 61.035 63.200 -0.037 0.000 1.023 21 S HN 1.626 nan 8.310 nan 0.000 0.591 22 S N 0.764 116.439 115.700 -0.041 0.000 2.624 22 S HA 0.498 4.969 4.470 0.002 0.000 0.263 22 S C -1.383 173.197 174.600 -0.034 0.000 1.287 22 S CA -1.159 57.026 58.200 -0.026 0.000 0.990 22 S CB 0.902 64.106 63.200 0.006 0.000 0.950 22 S HN 0.003 nan 8.310 nan 0.000 0.561 23 P HA -0.015 nan 4.420 nan 0.000 0.219 23 P C -0.081 177.347 177.300 0.214 0.000 1.146 23 P CA 1.077 64.236 63.100 0.099 0.000 0.808 23 P CB -0.027 31.729 31.700 0.093 0.000 0.779 24 D N -0.404 120.060 120.400 0.106 0.000 2.411 24 D HA 0.013 4.654 4.640 0.002 0.000 0.225 24 D C 1.079 177.416 176.300 0.062 0.000 1.156 24 D CA -0.125 53.922 54.000 0.078 0.000 0.874 24 D CB 0.554 41.378 40.800 0.040 0.000 1.034 24 D HN -0.071 nan 8.370 nan 0.000 0.502 25 K N 3.904 124.350 120.400 0.076 0.000 2.009 25 K HA -0.172 4.150 4.320 0.002 0.000 0.210 25 K C 1.985 178.539 176.600 -0.077 0.000 1.049 25 K CA 1.028 57.320 56.287 0.008 0.000 0.929 25 K CB 0.110 32.603 32.500 -0.011 0.000 0.714 25 K HN 0.395 nan 8.250 nan 0.000 0.440 26 M N 0.470 120.024 119.600 -0.076 0.000 2.082 26 M HA -0.191 4.290 4.480 0.002 0.000 0.258 26 M C 2.376 178.630 176.300 -0.077 0.000 1.069 26 M CA 1.923 57.161 55.300 -0.103 0.000 1.102 26 M CB -1.056 31.517 32.600 -0.046 0.000 1.336 26 M HN 0.361 nan 8.290 nan 0.000 0.404 27 A N 0.025 122.833 122.820 -0.019 0.000 1.969 27 A HA -0.171 4.151 4.320 0.002 0.000 0.218 27 A C 1.913 179.514 177.584 0.029 0.000 1.169 27 A CA 1.835 53.882 52.037 0.018 0.000 0.635 27 A CB -0.980 18.038 19.000 0.030 0.000 0.810 27 A HN 0.658 nan 8.150 nan 0.000 0.445 28 N N -0.130 118.574 118.700 0.007 0.000 2.080 28 N HA -0.076 4.665 4.740 0.002 0.000 0.189 28 N C 1.658 177.228 175.510 0.100 0.000 1.036 28 N CA 1.350 54.430 53.050 0.050 0.000 0.846 28 N CB -0.288 38.200 38.487 0.001 0.000 1.015 28 N HN 0.406 nan 8.380 nan 0.000 0.423 29 L N 0.920 122.104 121.223 -0.065 0.000 2.012 29 L HA -0.217 4.124 4.340 0.002 0.000 0.210 29 L C 2.633 179.480 176.870 -0.038 0.000 1.073 29 L CA 1.150 55.847 54.840 -0.238 0.000 0.748 29 L CB -0.473 40.906 42.059 -1.133 0.000 0.891 29 L HN 0.165 nan 8.230 nan 0.000 0.431 30 Q N 0.133 119.926 119.800 -0.012 0.000 2.112 30 Q HA -0.242 4.099 4.340 0.002 0.000 0.206 30 Q C 2.303 178.454 176.000 0.253 0.000 0.987 30 Q CA 1.740 57.682 55.803 0.233 0.000 0.858 30 Q CB -0.182 28.644 28.738 0.146 0.000 0.905 30 Q HN 0.237 nan 8.270 nan 0.000 0.420 31 R N -1.138 119.484 120.500 0.204 0.000 2.073 31 R HA -0.026 4.315 4.340 0.002 0.000 0.229 31 R C 1.967 178.445 176.300 0.297 0.000 1.120 31 R CA 1.084 57.336 56.100 0.254 0.000 0.967 31 R CB -0.269 30.141 30.300 0.183 0.000 0.862 31 R HN 0.306 nan 8.270 nan 0.000 0.436 32 A N 0.479 123.432 122.820 0.221 0.000 2.019 32 A HA -0.078 4.243 4.320 0.002 0.000 0.219 32 A C 2.191 179.897 177.584 0.203 0.000 1.164 32 A CA 1.571 53.680 52.037 0.122 0.000 0.644 32 A CB -0.441 18.551 19.000 -0.013 0.000 0.805 32 A HN 0.510 nan 8.150 nan 0.000 0.449 33 A N -1.093 121.924 122.820 0.329 0.000 1.854 33 A HA -0.006 4.315 4.320 0.002 0.000 0.214 33 A C 2.287 179.990 177.584 0.198 0.000 1.192 33 A CA 2.048 54.257 52.037 0.286 0.000 0.611 33 A CB -1.259 17.958 19.000 0.362 0.000 0.832 33 A HN 0.378 nan 8.150 nan 0.000 0.442 34 T N -0.286 114.393 114.554 0.208 0.000 2.665 34 T HA -0.176 4.176 4.350 0.002 0.000 0.268 34 T C 1.491 176.201 174.700 0.017 0.000 1.035 34 T CA 1.928 64.091 62.100 0.106 0.000 1.151 34 T CB -0.469 68.464 68.868 0.107 0.000 0.862 34 T HN 0.382 nan 8.240 nan 0.000 0.438 35 F N 0.424 120.380 119.950 0.009 0.000 2.407 35 F HA 0.192 4.720 4.527 0.002 0.000 0.299 35 F C 2.013 177.769 175.800 -0.073 0.000 1.097 35 F CA 0.394 58.376 58.000 -0.030 0.000 1.422 35 F CB -0.413 38.561 39.000 -0.044 0.000 1.067 35 F HN 0.158 nan 8.300 nan 0.000 0.539 36 I N -0.815 119.790 120.570 0.058 0.000 2.716 36 I HA -0.152 4.019 4.170 0.002 0.000 0.259 36 I C 1.947 177.893 176.117 -0.284 0.000 1.172 36 I CA 0.836 62.069 61.300 -0.112 0.000 1.478 36 I CB -0.259 37.673 38.000 -0.113 0.000 1.104 36 I HN 0.086 nan 8.210 nan 0.000 0.439 37 E N 0.888 121.001 120.200 -0.144 0.000 2.072 37 E HA -0.155 4.196 4.350 0.002 0.000 0.191 37 E C 2.288 178.816 176.600 -0.121 0.000 0.985 37 E CA 0.947 57.281 56.400 -0.109 0.000 0.801 37 E CB 0.072 29.811 29.700 0.065 0.000 0.750 37 E HN 0.350 nan 8.360 nan 0.000 0.452 38 R N 0.289 120.721 120.500 -0.112 0.000 2.096 38 R HA -0.074 4.267 4.340 0.002 0.000 0.235 38 R C 2.336 178.620 176.300 -0.027 0.000 1.127 38 R CA 1.002 57.045 56.100 -0.096 0.000 0.968 38 R CB -0.281 29.914 30.300 -0.176 0.000 0.861 38 R HN 0.107 nan 8.270 nan 0.000 0.440 39 A N 1.305 124.114 122.820 -0.018 0.000 1.877 39 A HA -0.155 4.166 4.320 0.002 0.000 0.216 39 A C 2.118 179.711 177.584 0.015 0.000 1.186 39 A CA 1.330 53.423 52.037 0.094 0.000 0.620 39 A CB -0.264 18.735 19.000 -0.001 0.000 0.822 39 A HN 0.089 nan 8.150 nan 0.000 0.443 40 M N -0.472 119.026 119.600 -0.170 0.000 2.296 40 M HA -0.039 4.442 4.480 0.002 0.000 0.265 40 M C 1.946 178.199 176.300 -0.078 0.000 1.064 40 M CA 1.293 56.482 55.300 -0.185 0.000 1.109 40 M CB -1.059 31.271 32.600 -0.451 0.000 1.396 40 M HN 0.355 nan 8.290 nan 0.000 0.430 41 K N 1.080 121.442 120.400 -0.064 0.000 2.076 41 K HA -0.073 4.248 4.320 0.002 0.000 0.204 41 K C 1.693 178.253 176.600 -0.067 0.000 1.051 41 K CA 1.201 57.465 56.287 -0.039 0.000 0.949 41 K CB -0.028 32.453 32.500 -0.031 0.000 0.726 41 K HN 0.405 nan 8.250 nan 0.000 0.443 42 E N 0.088 120.236 120.200 -0.086 0.000 2.152 42 E HA -0.144 4.207 4.350 0.002 0.000 0.192 42 E C 0.560 177.004 176.600 -0.261 0.000 0.983 42 E CA 0.571 56.870 56.400 -0.170 0.000 0.818 42 E CB 0.232 29.814 29.700 -0.196 0.000 0.758 42 E HN 0.258 nan 8.360 nan 0.000 0.467 43 Q N -0.007 119.659 119.800 -0.223 0.000 2.891 43 Q HA 0.144 4.485 4.340 0.002 0.000 0.242 43 Q C -2.420 173.526 176.000 -0.090 0.000 0.959 43 Q CA -1.755 53.925 55.803 -0.204 0.000 0.707 43 Q CB 1.426 29.991 28.738 -0.289 0.000 1.283 43 Q HN -0.142 nan 8.270 nan 0.000 0.480 44 P HA -0.146 nan 4.420 nan 0.000 0.218 44 P C -0.196 177.100 177.300 -0.008 0.000 1.148 44 P CA 1.314 64.400 63.100 -0.022 0.000 0.822 44 P CB 0.215 31.906 31.700 -0.014 0.000 0.784 45 D N -2.416 117.969 120.400 -0.025 0.000 2.324 45 D HA -0.012 4.629 4.640 0.002 0.000 0.235 45 D C 0.132 176.418 176.300 -0.023 0.000 1.095 45 D CA 0.214 54.204 54.000 -0.016 0.000 0.871 45 D CB -1.262 39.521 40.800 -0.029 0.000 0.906 45 D HN 0.023 nan 8.370 nan 0.000 0.522 46 T N 0.846 115.389 114.554 -0.019 0.000 2.932 46 T HA 0.050 4.401 4.350 0.002 0.000 0.312 46 T C 1.219 175.909 174.700 -0.016 0.000 1.071 46 T CA -0.033 62.054 62.100 -0.022 0.000 1.128 46 T CB 1.093 69.956 68.868 -0.009 0.000 0.984 46 T HN 0.034 nan 8.240 nan 0.000 0.549 47 K N 1.282 121.650 120.400 -0.053 0.000 2.502 47 K HA 0.333 4.654 4.320 0.002 0.000 0.211 47 K C -0.045 176.551 176.600 -0.007 0.000 1.259 47 K CA 0.029 56.298 56.287 -0.029 0.000 0.983 47 K CB 0.881 33.262 32.500 -0.199 0.000 1.054 47 K HN 0.427 nan 8.250 nan 0.000 0.572 48 L N 1.405 122.594 121.223 -0.058 0.000 2.438 48 L HA 0.435 4.777 4.340 0.002 0.000 0.270 48 L C -1.581 175.250 176.870 -0.066 0.000 0.972 48 L CA -0.817 53.989 54.840 -0.057 0.000 0.831 48 L CB 2.154 44.130 42.059 -0.138 0.000 1.273 48 L HN -0.307 nan 8.230 nan 0.000 0.405 49 V N 4.910 124.800 119.914 -0.040 0.000 2.656 49 V HA 0.584 4.705 4.120 0.002 0.000 0.307 49 V C -0.512 175.555 176.094 -0.045 0.000 1.051 49 V CA -0.594 61.673 62.300 -0.056 0.000 0.893 49 V CB 2.276 34.064 31.823 -0.058 0.000 0.999 49 V HN 0.448 nan 8.190 nan 0.000 0.426 50 V N 5.229 125.103 119.914 -0.067 0.000 2.680 50 V HA 0.587 4.708 4.120 0.002 0.000 0.309 50 V C -0.709 175.343 176.094 -0.071 0.000 1.052 50 V CA -0.713 61.560 62.300 -0.043 0.000 0.908 50 V CB 1.956 33.757 31.823 -0.037 0.000 1.001 50 V HN 0.503 nan 8.190 nan 0.000 0.431 51 L N 5.369 126.552 121.223 -0.067 0.000 2.322 51 L HA 0.749 5.090 4.340 0.002 0.000 0.269 51 L C -2.294 174.566 176.870 -0.017 0.000 1.012 51 L CA -2.211 52.536 54.840 -0.155 0.000 0.815 51 L CB 2.113 43.931 42.059 -0.402 0.000 1.295 51 L HN 0.439 nan 8.230 nan 0.000 0.438 52 P HA 0.144 nan 4.420 nan 0.000 0.281 52 P C -0.694 176.724 177.300 0.196 0.000 1.264 52 P CA -0.681 62.479 63.100 0.100 0.000 0.824 52 P CB 0.838 32.569 31.700 0.052 0.000 1.092 53 E N 0.526 120.835 120.200 0.182 0.000 2.502 53 E HA -0.085 4.266 4.350 0.002 0.000 0.261 53 E C -0.089 176.600 176.600 0.148 0.000 0.974 53 E CA -0.096 56.422 56.400 0.197 0.000 0.936 53 E CB -0.152 29.660 29.700 0.188 0.000 0.926 53 E HN 0.622 nan 8.360 nan 0.000 0.459 54 C N 5.762 125.179 119.300 0.196 0.000 3.886 54 C HA -0.213 4.248 4.460 0.002 0.000 0.295 54 C C 1.081 176.073 174.990 0.005 0.000 1.411 54 C CA 0.622 59.696 59.018 0.093 0.000 2.059 54 C CB -2.759 25.105 27.740 0.207 0.000 1.329 54 C HN 0.856 nan 8.230 nan 0.000 0.670 55 F N 1.569 121.523 119.950 0.007 0.000 2.293 55 F HA 0.006 4.534 4.527 0.002 0.000 0.300 55 F C 1.499 177.280 175.800 -0.032 0.000 1.086 55 F CA 1.678 59.665 58.000 -0.021 0.000 1.375 55 F CB -1.057 37.940 39.000 -0.005 0.000 1.045 55 F HN 0.621 nan 8.300 nan 0.000 0.516 56 N N 0.142 118.211 118.700 -1.052 0.000 2.467 56 N HA 0.049 4.790 4.740 0.002 0.000 0.184 56 N C 0.079 175.400 175.510 -0.315 0.000 1.106 56 N CA 0.359 52.960 53.050 -0.748 0.000 0.892 56 N CB 0.018 37.976 38.487 -0.881 0.000 0.969 56 N HN 0.403 nan 8.380 nan 0.000 0.454 57 S N -1.195 114.323 115.700 -0.303 0.000 2.656 57 S HA 0.484 4.955 4.470 0.002 0.000 0.273 57 S C -3.225 171.127 174.600 -0.413 0.000 1.168 57 S CA -1.457 56.521 58.200 -0.370 0.000 0.817 57 S CB 1.585 64.544 63.200 -0.401 0.000 1.146 57 S HN -0.198 nan 8.310 nan 0.000 0.475 58 P HA 0.132 nan 4.420 nan 0.000 0.266 58 P C -1.210 175.922 177.300 -0.281 0.000 1.195 58 P CA 0.127 63.004 63.100 -0.372 0.000 0.768 58 P CB -0.048 31.382 31.700 -0.449 0.000 0.838 59 Y N 3.484 123.646 120.300 -0.229 0.000 2.736 59 Y HA 0.417 4.968 4.550 0.002 0.000 0.339 59 Y C 0.002 175.872 175.900 -0.049 0.000 1.301 59 Y CA 0.158 58.161 58.100 -0.161 0.000 1.676 59 Y CB -0.352 38.028 38.460 -0.132 0.000 1.725 59 Y HN 0.160 nan 8.280 nan 0.000 0.466 60 S N 1.148 116.790 115.700 -0.097 0.000 2.543 60 S HA 0.223 4.694 4.470 0.002 0.000 0.271 60 S C 0.888 175.630 174.600 0.237 0.000 1.148 60 S CA -0.062 58.131 58.200 -0.011 0.000 0.914 60 S CB 0.785 63.966 63.200 -0.031 0.000 1.096 60 S HN 0.628 nan 8.310 nan 0.000 0.471 61 T N 0.802 115.426 114.554 0.117 0.000 2.803 61 T HA -0.167 4.184 4.350 0.002 0.000 0.269 61 T C 1.083 175.852 174.700 0.116 0.000 1.052 61 T CA 1.917 64.058 62.100 0.068 0.000 1.136 61 T CB -0.731 68.066 68.868 -0.117 0.000 0.864 61 T HN 0.740 nan 8.240 nan 0.000 0.467 62 D N 0.110 120.538 120.400 0.046 0.000 2.349 62 D HA -0.015 4.626 4.640 0.002 0.000 0.224 62 D C 1.884 178.221 176.300 0.062 0.000 1.029 62 D CA 0.311 54.324 54.000 0.022 0.000 0.879 62 D CB -0.226 40.556 40.800 -0.030 0.000 0.906 62 D HN 0.332 nan 8.370 nan 0.000 0.528 63 Q N -1.146 118.707 119.800 0.088 0.000 2.353 63 Q HA 0.158 4.499 4.340 0.002 0.000 0.240 63 Q C 1.381 177.434 176.000 0.089 0.000 0.868 63 Q CA -0.145 55.689 55.803 0.051 0.000 0.944 63 Q CB -0.120 28.532 28.738 -0.144 0.000 1.104 63 Q HN 0.249 nan 8.270 nan 0.000 0.531 64 F N 1.704 121.643 119.950 -0.019 0.000 2.043 64 F HA -0.312 4.216 4.527 0.002 0.000 0.297 64 F C 2.672 178.505 175.800 0.054 0.000 1.118 64 F CA 2.089 60.092 58.000 0.005 0.000 1.202 64 F CB -0.305 38.672 39.000 -0.039 0.000 0.965 64 F HN 0.071 nan 8.300 nan 0.000 0.482 65 R N 0.678 121.317 120.500 0.232 0.000 2.115 65 R HA -0.255 4.086 4.340 0.002 0.000 0.239 65 R C 2.184 178.553 176.300 0.114 0.000 1.133 65 R CA 2.167 58.348 56.100 0.135 0.000 0.935 65 R CB -0.573 29.778 30.300 0.085 0.000 0.853 65 R HN 0.077 nan 8.270 nan 0.000 0.433 66 K N -1.177 119.300 120.400 0.129 0.000 2.074 66 K HA -0.189 4.132 4.320 0.002 0.000 0.209 66 K C 1.304 177.930 176.600 0.044 0.000 1.048 66 K CA 1.838 58.185 56.287 0.100 0.000 0.926 66 K CB -0.241 32.367 32.500 0.180 0.000 0.713 66 K HN 0.359 nan 8.250 nan 0.000 0.444 67 Y N -0.158 120.106 120.300 -0.060 0.000 2.458 67 Y HA 0.166 4.717 4.550 0.002 0.000 0.256 67 Y C 1.808 177.664 175.900 -0.073 0.000 1.159 67 Y CA 0.386 58.431 58.100 -0.092 0.000 1.261 67 Y CB 0.079 38.442 38.460 -0.161 0.000 1.119 67 Y HN 0.159 nan 8.280 nan 0.000 0.524 68 S N -0.593 115.170 115.700 0.105 0.000 2.537 68 S HA -0.204 4.267 4.470 0.002 0.000 0.240 68 S C 1.411 176.045 174.600 0.056 0.000 0.981 68 S CA 0.851 59.107 58.200 0.093 0.000 0.948 68 S CB -0.442 62.833 63.200 0.125 0.000 0.759 68 S HN 0.532 nan 8.310 nan 0.000 0.531 69 E N 0.774 120.985 120.200 0.018 0.000 2.469 69 E HA -0.234 4.118 4.350 0.002 0.000 0.232 69 E C 0.764 177.373 176.600 0.014 0.000 1.143 69 E CA 1.391 57.786 56.400 -0.009 0.000 0.906 69 E CB -0.989 28.674 29.700 -0.061 0.000 0.762 69 E HN 0.792 nan 8.360 nan 0.000 0.461 70 V N -0.522 119.411 119.914 0.031 0.000 2.509 70 V HA 0.509 4.630 4.120 0.002 0.000 0.284 70 V C 0.002 176.133 176.094 0.061 0.000 1.047 70 V CA -0.624 61.704 62.300 0.048 0.000 0.952 70 V CB 1.433 33.291 31.823 0.058 0.000 0.988 70 V HN -0.024 nan 8.190 nan 0.000 0.469 71 I N 3.289 123.894 120.570 0.059 0.000 2.647 71 I HA 0.498 4.669 4.170 0.002 0.000 0.295 71 I C -0.978 175.172 176.117 0.055 0.000 1.078 71 I CA -0.693 60.639 61.300 0.053 0.000 1.048 71 I CB 2.399 40.424 38.000 0.042 0.000 1.239 71 I HN 0.697 nan 8.210 nan 0.000 0.421 72 N N 6.936 125.660 118.700 0.041 0.000 2.444 72 N HA 0.645 5.386 4.740 0.002 0.000 0.262 72 N C -2.456 173.064 175.510 0.015 0.000 0.974 72 N CA -0.796 52.276 53.050 0.037 0.000 0.933 72 N CB 1.336 39.837 38.487 0.023 0.000 1.137 72 N HN 0.433 nan 8.380 nan 0.000 0.498 73 P HA 0.322 nan 4.420 nan 0.000 0.340 73 P C 0.031 177.344 177.300 0.021 0.000 0.827 73 P CA -0.402 62.707 63.100 0.014 0.000 0.621 73 P CB 1.632 33.342 31.700 0.017 0.000 1.299 74 K N -0.026 120.386 120.400 0.021 0.000 2.005 74 K HA 0.008 4.330 4.320 0.002 0.000 0.206 74 K C 0.830 177.453 176.600 0.039 0.000 1.044 74 K CA 0.779 57.082 56.287 0.026 0.000 0.942 74 K CB -0.295 32.216 32.500 0.018 0.000 0.727 74 K HN 0.486 nan 8.250 nan 0.000 0.439 75 E N 2.567 122.789 120.200 0.036 0.000 2.299 75 E HA 0.110 4.461 4.350 0.002 0.000 0.272 75 E C -2.397 174.237 176.600 0.057 0.000 1.043 75 E CA -2.056 54.370 56.400 0.043 0.000 0.895 75 E CB 0.652 30.372 29.700 0.033 0.000 1.011 75 E HN 0.079 nan 8.360 nan 0.000 0.432 76 P HA -0.099 nan 4.420 nan 0.000 0.275 76 P C -0.562 176.790 177.300 0.087 0.000 1.262 76 P CA 0.055 63.213 63.100 0.097 0.000 0.834 76 P CB 0.446 32.205 31.700 0.099 0.000 1.098 77 S N -2.743 113.020 115.700 0.106 0.000 2.607 77 S HA 0.326 4.797 4.470 0.002 0.000 0.273 77 S C 1.068 175.729 174.600 0.101 0.000 1.148 77 S CA -0.347 57.906 58.200 0.090 0.000 0.833 77 S CB 0.495 63.750 63.200 0.091 0.000 1.130 77 S HN 0.344 nan 8.310 nan 0.000 0.470 78 T N 2.208 116.808 114.554 0.076 0.000 2.699 78 T HA -0.091 4.260 4.350 0.002 0.000 0.268 78 T C 1.721 176.489 174.700 0.114 0.000 1.036 78 T CA 2.403 64.551 62.100 0.079 0.000 1.147 78 T CB -0.506 68.379 68.868 0.028 0.000 0.862 78 T HN 0.543 nan 8.240 nan 0.000 0.446 79 S N 0.219 115.978 115.700 0.099 0.000 2.406 79 S HA 0.025 4.496 4.470 0.002 0.000 0.224 79 S C 2.305 177.043 174.600 0.230 0.000 1.030 79 S CA 0.379 58.660 58.200 0.135 0.000 0.958 79 S CB -0.161 63.081 63.200 0.071 0.000 0.811 79 S HN 0.288 nan 8.310 nan 0.000 0.489 80 V N 1.864 121.917 119.914 0.232 0.000 2.407 80 V HA -0.173 3.948 4.120 0.002 0.000 0.248 80 V C 2.515 178.756 176.094 0.245 0.000 1.055 80 V CA 1.776 64.275 62.300 0.331 0.000 1.049 80 V CB -0.659 31.333 31.823 0.281 0.000 0.662 80 V HN 0.358 nan 8.190 nan 0.000 0.455 81 Q N -0.189 119.721 119.800 0.184 0.000 2.049 81 Q HA -0.139 4.202 4.340 0.002 0.000 0.198 81 Q C 1.937 177.997 176.000 0.100 0.000 0.971 81 Q CA 1.799 57.680 55.803 0.131 0.000 0.833 81 Q CB -0.517 28.295 28.738 0.124 0.000 0.896 81 Q HN 0.527 nan 8.270 nan 0.000 0.434 82 F N 0.204 120.159 119.950 0.008 0.000 2.065 82 F HA -0.217 4.311 4.527 0.002 0.000 0.298 82 F C 1.693 177.452 175.800 -0.068 0.000 1.112 82 F CA 1.710 59.711 58.000 0.002 0.000 1.212 82 F CB -0.192 38.842 39.000 0.056 0.000 0.975 82 F HN 0.110 nan 8.300 nan 0.000 0.476 83 L N -1.256 120.010 121.223 0.071 0.000 2.141 83 L HA -0.200 4.142 4.340 0.002 0.000 0.209 83 L C 2.652 179.131 176.870 -0.653 0.000 1.094 83 L CA 1.320 55.999 54.840 -0.268 0.000 0.763 83 L CB -0.979 40.878 42.059 -0.337 0.000 0.908 83 L HN 0.181 nan 8.230 nan 0.000 0.437 84 S N 0.476 115.796 115.700 -0.633 0.000 2.368 84 S HA -0.156 4.316 4.470 0.002 0.000 0.225 84 S C 1.792 176.280 174.600 -0.186 0.000 1.030 84 S CA 1.603 59.566 58.200 -0.395 0.000 0.999 84 S CB -0.194 63.000 63.200 -0.011 0.000 0.844 84 S HN 0.482 nan 8.310 nan 0.000 0.459 85 N N 1.353 119.948 118.700 -0.176 0.000 2.270 85 N HA 0.037 4.779 4.740 0.002 0.000 0.181 85 N C 1.703 177.103 175.510 -0.183 0.000 1.016 85 N CA 0.789 53.739 53.050 -0.167 0.000 0.870 85 N CB -0.526 37.841 38.487 -0.199 0.000 0.979 85 N HN 0.402 nan 8.380 nan 0.000 0.431 86 L N 0.669 121.780 121.223 -0.186 0.000 2.109 86 L HA 0.008 4.350 4.340 0.002 0.000 0.207 86 L C 2.411 179.325 176.870 0.074 0.000 1.086 86 L CA 0.619 55.437 54.840 -0.036 0.000 0.760 86 L CB -0.425 41.636 42.059 0.003 0.000 0.910 86 L HN 0.078 nan 8.230 nan 0.000 0.437 87 A N 1.746 124.549 122.820 -0.029 0.000 1.849 87 A HA -0.280 4.042 4.320 0.002 0.000 0.217 87 A C 2.007 179.645 177.584 0.089 0.000 1.202 87 A CA 2.385 54.454 52.037 0.053 0.000 0.629 87 A CB -0.929 18.094 19.000 0.039 0.000 0.834 87 A HN 0.649 nan 8.150 nan 0.000 0.447 88 N N -0.087 118.630 118.700 0.028 0.000 2.409 88 N HA -0.130 4.611 4.740 0.002 0.000 0.179 88 N C 1.463 176.934 175.510 -0.064 0.000 1.032 88 N CA 1.381 54.438 53.050 0.013 0.000 0.898 88 N CB -0.362 38.129 38.487 0.006 0.000 0.971 88 N HN 0.669 nan 8.380 nan 0.000 0.441 89 K N -0.086 120.209 120.400 -0.176 0.000 2.103 89 K HA -0.069 4.252 4.320 0.002 0.000 0.207 89 K C -0.280 176.022 176.600 -0.497 0.000 1.048 89 K CA 0.894 56.932 56.287 -0.414 0.000 0.930 89 K CB -0.022 32.070 32.500 -0.681 0.000 0.716 89 K HN 0.100 nan 8.250 nan 0.000 0.444 90 F N 0.001 119.943 119.950 -0.014 0.000 2.541 90 F HA 0.257 4.785 4.527 0.002 0.000 0.331 90 F C 1.328 177.141 175.800 0.023 0.000 1.057 90 F CA -1.084 56.918 58.000 0.002 0.000 0.975 90 F CB 1.234 40.235 39.000 0.001 0.000 1.246 90 F HN -0.247 nan 8.300 nan 0.000 0.484 91 K N 2.190 122.730 120.400 0.232 0.000 2.001 91 K HA -0.145 4.176 4.320 0.002 0.000 0.214 91 K C 0.618 177.325 176.600 0.178 0.000 1.050 91 K CA 1.379 57.764 56.287 0.164 0.000 0.934 91 K CB -0.480 32.107 32.500 0.145 0.000 0.718 91 K HN 0.627 nan 8.250 nan 0.000 0.443 92 I N 0.149 120.825 120.570 0.177 0.000 3.338 92 I HA -0.242 3.929 4.170 0.002 0.000 0.354 92 I C -0.456 175.769 176.117 0.180 0.000 1.099 92 I CA 0.600 61.991 61.300 0.153 0.000 1.577 92 I CB -0.111 37.952 38.000 0.104 0.000 1.212 92 I HN 0.112 nan 8.210 nan 0.000 0.482 93 I N 6.080 126.761 120.570 0.184 0.000 2.321 93 I HA 0.284 4.455 4.170 0.002 0.000 0.291 93 I C -0.356 175.880 176.117 0.198 0.000 0.998 93 I CA -0.654 60.788 61.300 0.236 0.000 1.227 93 I CB 1.498 39.673 38.000 0.292 0.000 1.368 93 I HN 0.473 nan 8.210 nan 0.000 0.466 94 L N 8.881 130.254 121.223 0.250 0.000 2.287 94 L HA 0.424 4.765 4.340 0.002 0.000 0.287 94 L C -0.546 176.518 176.870 0.324 0.000 1.022 94 L CA -0.364 54.609 54.840 0.222 0.000 0.814 94 L CB 1.532 43.686 42.059 0.159 0.000 1.217 94 L HN 0.263 nan 8.230 nan 0.000 0.420 95 V N 6.525 126.570 119.914 0.219 0.000 2.322 95 V HA 0.230 4.352 4.120 0.002 0.000 0.258 95 V C 1.625 177.863 176.094 0.239 0.000 1.074 95 V CA 0.306 62.749 62.300 0.239 0.000 0.909 95 V CB 0.376 32.291 31.823 0.153 0.000 1.090 95 V HN 1.003 nan 8.190 nan 0.000 0.486 96 G N 3.616 112.639 108.800 0.372 0.000 2.621 96 G HA2 -0.043 3.918 3.960 0.002 0.000 0.215 96 G HA3 -0.043 3.918 3.960 0.002 0.000 0.215 96 G C 1.256 176.381 174.900 0.374 0.000 1.127 96 G CA 0.464 45.801 45.100 0.395 0.000 0.747 96 G HN 1.407 nan 8.290 nan 0.000 0.561 97 G N -0.348 108.622 108.800 0.284 0.000 2.372 97 G HA2 -0.015 3.947 3.960 0.002 0.000 0.297 97 G HA3 -0.015 3.947 3.960 0.002 0.000 0.297 97 G C 0.409 175.521 174.900 0.353 0.000 1.005 97 G CA 0.630 45.897 45.100 0.279 0.000 1.173 97 G HN 1.380 nan 8.290 nan 0.000 0.511 98 T N -1.769 112.973 114.554 0.315 0.000 0.543 98 T HA -0.079 4.272 4.350 0.002 0.000 0.774 98 T C 0.237 175.073 174.700 0.226 0.000 0.992 98 T CA 1.455 63.723 62.100 0.280 0.000 4.075 98 T CB -0.476 68.563 68.868 0.285 0.000 2.302 98 T HN 2.107 nan 8.240 nan 0.000 0.398 99 I N 0.511 121.180 120.570 0.165 0.000 2.918 99 I HA 0.722 4.893 4.170 0.002 0.000 0.301 99 I C -3.105 173.076 176.117 0.106 0.000 1.312 99 I CA -3.301 58.027 61.300 0.047 0.000 1.007 99 I CB 2.745 40.745 38.000 0.000 0.000 1.281 99 I HN 0.261 nan 8.210 nan 0.000 0.440 100 P HA 0.143 nan 4.420 nan 0.000 0.267 100 P C -1.149 176.246 177.300 0.158 0.000 1.209 100 P CA 0.337 63.534 63.100 0.161 0.000 0.763 100 P CB 0.520 32.241 31.700 0.035 0.000 0.816 101 E N 2.594 122.920 120.200 0.209 0.000 2.227 101 E HA 0.526 4.877 4.350 0.002 0.000 0.268 101 E C -1.600 175.116 176.600 0.193 0.000 0.907 101 E CA -0.935 55.569 56.400 0.174 0.000 0.786 101 E CB 1.094 30.890 29.700 0.160 0.000 1.191 101 E HN 0.173 nan 8.360 nan 0.000 0.411 102 L N 3.870 125.179 121.223 0.142 0.000 2.381 102 L HA 0.388 4.729 4.340 0.002 0.000 0.274 102 L C -1.138 175.800 176.870 0.113 0.000 0.988 102 L CA -0.488 54.431 54.840 0.133 0.000 0.824 102 L CB 1.735 43.849 42.059 0.090 0.000 1.263 102 L HN 0.489 nan 8.230 nan 0.000 0.410 103 D N 6.902 127.385 120.400 0.138 0.000 2.313 103 D HA 0.268 4.909 4.640 0.002 0.000 0.239 103 D C -1.856 174.483 176.300 0.066 0.000 1.142 103 D CA -1.674 52.380 54.000 0.090 0.000 0.847 103 D CB 2.262 43.132 40.800 0.117 0.000 1.082 103 D HN 0.437 nan 8.370 nan 0.000 0.480 104 P HA -0.202 nan 4.420 nan 0.000 0.216 104 P C 0.909 178.226 177.300 0.029 0.000 1.153 104 P CA 1.305 64.424 63.100 0.032 0.000 0.858 104 P CB 0.751 32.465 31.700 0.023 0.000 0.789 105 K N -0.034 120.383 120.400 0.027 0.000 1.986 105 K HA -0.066 4.255 4.320 0.002 0.000 0.215 105 K C 2.435 179.053 176.600 0.031 0.000 1.033 105 K CA 2.136 58.437 56.287 0.023 0.000 0.962 105 K CB -1.450 31.060 32.500 0.017 0.000 0.755 105 K HN 0.191 nan 8.250 nan 0.000 0.444 106 T N -0.485 114.095 114.554 0.043 0.000 2.946 106 T HA -0.206 4.145 4.350 0.002 0.000 0.271 106 T C 0.771 175.501 174.700 0.050 0.000 1.104 106 T CA 1.608 63.739 62.100 0.052 0.000 1.114 106 T CB -0.416 68.502 68.868 0.083 0.000 0.867 106 T HN 0.425 nan 8.240 nan 0.000 0.513 107 D N 0.090 120.523 120.400 0.055 0.000 3.077 107 D HA -0.151 4.490 4.640 0.002 0.000 0.217 107 D C -0.371 175.957 176.300 0.046 0.000 1.162 107 D CA 0.981 55.008 54.000 0.045 0.000 0.943 107 D CB -1.436 39.379 40.800 0.025 0.000 1.122 107 D HN 0.677 nan 8.370 nan 0.000 0.413 108 K N 0.287 120.734 120.400 0.078 0.000 2.118 108 K HA 0.548 4.869 4.320 0.002 0.000 0.264 108 K C 0.747 177.391 176.600 0.073 0.000 1.000 108 K CA -0.569 55.731 56.287 0.022 0.000 0.929 108 K CB 1.144 33.645 32.500 0.002 0.000 1.021 108 K HN 0.311 nan 8.250 nan 0.000 0.463 109 I N -0.508 120.028 120.570 -0.058 0.000 2.404 109 I HA 0.421 4.592 4.170 0.002 0.000 0.293 109 I C -1.081 174.985 176.117 -0.085 0.000 0.992 109 I CA -0.910 60.421 61.300 0.051 0.000 1.149 109 I CB 0.717 38.759 38.000 0.070 0.000 1.315 109 I HN 0.417 nan 8.210 nan 0.000 0.446 110 Y N 3.335 123.659 120.300 0.041 0.000 2.675 110 Y HA 0.440 4.991 4.550 0.002 0.000 0.328 110 Y C 0.140 176.098 175.900 0.095 0.000 1.092 110 Y CA -1.124 56.991 58.100 0.025 0.000 1.190 110 Y CB 1.076 39.536 38.460 0.001 0.000 1.350 110 Y HN 0.582 nan 8.280 nan 0.000 0.525 111 N N 0.634 119.496 118.700 0.271 0.000 2.626 111 N HA 0.261 5.003 4.740 0.002 0.000 0.242 111 N C -1.691 173.955 175.510 0.228 0.000 1.005 111 N CA 0.011 53.227 53.050 0.277 0.000 0.905 111 N CB 0.818 39.459 38.487 0.258 0.000 1.128 111 N HN 0.667 nan 8.380 nan 0.000 0.512 112 T N 0.918 115.595 114.554 0.205 0.000 2.885 112 T HA 0.252 4.604 4.350 0.002 0.000 0.285 112 T C -0.192 174.622 174.700 0.190 0.000 1.019 112 T CA -0.480 61.712 62.100 0.153 0.000 1.010 112 T CB 1.631 70.547 68.868 0.080 0.000 1.022 112 T HN 0.309 nan 8.240 nan 0.000 0.466 113 S N 2.734 118.558 115.700 0.206 0.000 2.422 113 S HA 0.539 5.011 4.470 0.002 0.000 0.308 113 S C 0.056 174.757 174.600 0.169 0.000 1.097 113 S CA -0.978 57.357 58.200 0.224 0.000 1.099 113 S CB -0.499 62.845 63.200 0.241 0.000 0.976 113 S HN 0.599 nan 8.310 nan 0.000 0.471 114 I N 2.719 123.400 120.570 0.185 0.000 2.331 114 I HA 0.594 4.765 4.170 0.002 0.000 0.292 114 I C -1.147 174.984 176.117 0.023 0.000 0.998 114 I CA -0.870 60.462 61.300 0.054 0.000 1.267 114 I CB 0.826 38.887 38.000 0.103 0.000 1.386 114 I HN 0.339 nan 8.210 nan 0.000 0.476 115 I N 6.650 127.116 120.570 -0.174 0.000 2.404 115 I HA 0.506 4.677 4.170 0.002 0.000 0.293 115 I C -0.407 175.533 176.117 -0.295 0.000 0.992 115 I CA -0.030 61.244 61.300 -0.043 0.000 1.149 115 I CB 1.348 39.385 38.000 0.063 0.000 1.315 115 I HN 0.420 nan 8.210 nan 0.000 0.446 116 F N 3.635 123.670 119.950 0.142 0.000 2.594 116 F HA 0.574 5.102 4.527 0.002 0.000 0.335 116 F C 0.399 176.280 175.800 0.135 0.000 1.058 116 F CA -0.859 57.215 58.000 0.122 0.000 0.981 116 F CB 1.050 40.121 39.000 0.118 0.000 1.289 116 F HN 0.558 nan 8.300 nan 0.000 0.490 117 N N -1.273 117.606 118.700 0.299 0.000 2.741 117 N HA 0.289 5.030 4.740 0.002 0.000 0.310 117 N C -0.127 175.504 175.510 0.203 0.000 1.295 117 N CA -0.763 52.419 53.050 0.220 0.000 0.893 117 N CB 0.453 39.027 38.487 0.145 0.000 1.247 117 N HN 0.601 nan 8.380 nan 0.000 0.596 118 E N -1.294 119.004 120.200 0.164 0.000 2.401 118 E HA -0.118 4.234 4.350 0.002 0.000 0.199 118 E C -0.133 176.529 176.600 0.103 0.000 1.023 118 E CA 0.818 57.302 56.400 0.139 0.000 0.859 118 E CB -0.191 29.586 29.700 0.128 0.000 0.780 118 E HN 0.520 nan 8.360 nan 0.000 0.523 119 D N -0.892 119.566 120.400 0.097 0.000 2.407 119 D HA 0.070 4.711 4.640 0.002 0.000 0.208 119 D C 1.212 177.562 176.300 0.082 0.000 1.083 119 D CA 0.691 54.733 54.000 0.070 0.000 0.844 119 D CB 1.282 42.116 40.800 0.056 0.000 0.967 119 D HN 0.291 nan 8.370 nan 0.000 0.506 120 G N 1.939 110.818 108.800 0.133 0.000 2.163 120 G HA2 -0.240 3.721 3.960 0.002 0.000 0.213 120 G HA3 -0.240 3.721 3.960 0.002 0.000 0.213 120 G C 0.339 175.401 174.900 0.268 0.000 0.991 120 G CA -0.122 45.081 45.100 0.171 0.000 0.653 120 G HN 0.294 nan 8.290 nan 0.000 0.518 121 K N 0.646 121.172 120.400 0.209 0.000 2.276 121 K HA 0.513 4.834 4.320 0.002 0.000 0.283 121 K C 0.370 177.051 176.600 0.136 0.000 1.044 121 K CA -0.921 55.464 56.287 0.163 0.000 0.944 121 K CB 0.509 33.060 32.500 0.085 0.000 1.012 121 K HN 0.190 nan 8.250 nan 0.000 0.472 122 L N 7.613 128.860 121.223 0.039 0.000 2.536 122 L HA 0.070 4.412 4.340 0.002 0.000 0.282 122 L C 0.826 177.589 176.870 -0.179 0.000 1.174 122 L CA 0.533 55.209 54.840 -0.274 0.000 0.989 122 L CB -0.572 41.325 42.059 -0.269 0.000 1.311 122 L HN 0.799 nan 8.230 nan 0.000 0.455 123 I N 1.507 121.986 120.570 -0.152 0.000 2.036 123 I HA -0.158 4.013 4.170 0.002 0.000 0.231 123 I C 1.031 177.079 176.117 -0.116 0.000 1.044 123 I CA 1.390 62.633 61.300 -0.094 0.000 1.315 123 I CB -0.070 37.892 38.000 -0.064 0.000 1.051 123 I HN 0.613 nan 8.210 nan 0.000 0.391 124 D N -0.549 119.769 120.400 -0.137 0.000 2.758 124 D HA 0.441 5.082 4.640 0.002 0.000 0.279 124 D C -1.194 175.039 176.300 -0.112 0.000 1.111 124 D CA -0.452 53.480 54.000 -0.113 0.000 1.109 124 D CB 2.064 42.798 40.800 -0.109 0.000 1.428 124 D HN 0.193 nan 8.370 nan 0.000 0.586 125 K N -0.304 120.060 120.400 -0.060 0.000 2.587 125 K HA 0.458 4.779 4.320 0.002 0.000 0.276 125 K C -2.025 174.605 176.600 0.050 0.000 0.956 125 K CA -0.805 55.472 56.287 -0.017 0.000 0.857 125 K CB 1.743 34.213 32.500 -0.051 0.000 1.431 125 K HN 0.365 nan 8.250 nan 0.000 0.420 126 H N 1.192 120.253 119.070 -0.015 0.000 2.727 126 H HA 0.426 4.983 4.556 0.002 0.000 0.330 126 H C -1.264 174.082 175.328 0.029 0.000 0.986 126 H CA -0.558 55.488 56.048 -0.002 0.000 1.251 126 H CB 1.236 31.006 29.762 0.014 0.000 1.493 126 H HN 0.559 nan 8.280 nan 0.000 0.515 127 R N 3.953 124.189 120.500 -0.440 0.000 2.265 127 R HA 0.151 4.492 4.340 0.002 0.000 0.314 127 R C -0.211 175.818 176.300 -0.452 0.000 1.053 127 R CA -0.796 55.136 56.100 -0.280 0.000 0.931 127 R CB 0.930 31.096 30.300 -0.223 0.000 1.024 127 R HN 0.545 nan 8.270 nan 0.000 0.457 128 K N 2.707 123.034 120.400 -0.122 0.000 2.440 128 K HA -0.078 4.243 4.320 0.002 0.000 0.275 128 K C 0.691 177.270 176.600 -0.035 0.000 1.082 128 K CA -0.142 56.154 56.287 0.015 0.000 1.135 128 K CB 0.480 33.069 32.500 0.148 0.000 0.864 128 K HN 0.403 nan 8.250 nan 0.000 0.479 129 V N 4.132 124.015 119.914 -0.051 0.000 2.239 129 V HA -0.148 3.973 4.120 0.002 0.000 0.236 129 V C 0.871 176.820 176.094 -0.242 0.000 1.040 129 V CA 0.995 63.174 62.300 -0.201 0.000 0.996 129 V CB -0.477 31.156 31.823 -0.317 0.000 0.640 129 V HN 0.788 nan 8.190 nan 0.000 0.456 130 H N 2.365 121.415 119.070 -0.032 0.000 2.819 130 H HA 0.477 5.034 4.556 0.002 0.000 0.303 130 H C -0.408 175.080 175.328 0.266 0.000 1.058 130 H CA -0.027 56.011 56.048 -0.016 0.000 1.471 130 H CB 0.439 29.930 29.762 -0.453 0.000 1.480 130 H HN 0.272 nan 8.280 nan 0.000 0.517 143 H N 2.175 121.246 119.070 0.002 0.000 2.444 143 H HA -0.176 4.381 4.556 0.002 0.000 0.294 143 H C 1.225 176.469 175.328 -0.140 0.000 1.125 143 H CA 1.962 57.977 56.048 -0.055 0.000 1.230 143 H CB -0.770 28.934 29.762 -0.097 0.000 1.361 143 H HN 0.420 nan 8.280 nan 0.000 0.508 144 E N 0.317 120.454 120.200 -0.105 0.000 2.393 144 E HA -0.117 4.234 4.350 0.002 0.000 0.201 144 E C 1.872 178.353 176.600 -0.198 0.000 1.025 144 E CA 1.460 57.740 56.400 -0.201 0.000 0.856 144 E CB -0.020 29.546 29.700 -0.224 0.000 0.771 144 E HN 0.629 nan 8.360 nan 0.000 0.526 145 S N -1.774 113.850 115.700 -0.127 0.000 2.733 145 S HA 0.199 4.671 4.470 0.002 0.000 0.247 145 S C 1.076 175.623 174.600 -0.090 0.000 1.043 145 S CA -0.496 57.632 58.200 -0.120 0.000 1.066 145 S CB 0.309 63.457 63.200 -0.087 0.000 1.045 145 S HN 0.051 nan 8.310 nan 0.000 0.586 146 E N 0.938 121.110 120.200 -0.046 0.000 2.476 146 E HA 0.236 4.587 4.350 0.002 0.000 0.196 146 E C 0.423 176.994 176.600 -0.048 0.000 1.029 146 E CA 0.322 56.715 56.400 -0.012 0.000 0.896 146 E CB 0.504 30.259 29.700 0.092 0.000 1.012 146 E HN 0.530 nan 8.360 nan 0.000 0.475 147 T N -0.654 113.831 114.554 -0.116 0.000 3.010 147 T HA 0.242 4.594 4.350 0.002 0.000 0.252 147 T C 0.381 174.952 174.700 -0.214 0.000 0.963 147 T CA -0.017 61.994 62.100 -0.149 0.000 0.952 147 T CB 0.722 69.480 68.868 -0.182 0.000 1.182 147 T HN -0.065 nan 8.240 nan 0.000 0.495 148 L N 1.063 122.118 121.223 -0.280 0.000 2.313 148 L HA 0.702 5.043 4.340 0.002 0.000 0.268 148 L C -0.363 176.300 176.870 -0.346 0.000 1.010 148 L CA -0.860 53.780 54.840 -0.333 0.000 0.814 148 L CB 1.919 43.751 42.059 -0.378 0.000 1.304 148 L HN -0.012 nan 8.230 nan 0.000 0.441 149 S N 0.792 116.163 115.700 -0.549 0.000 2.621 149 S HA 0.607 5.078 4.470 0.002 0.000 0.302 149 S C -2.522 171.819 174.600 -0.431 0.000 1.093 149 S CA -1.071 56.782 58.200 -0.579 0.000 1.017 149 S CB 2.012 64.676 63.200 -0.893 0.000 1.077 149 S HN 0.421 nan 8.310 nan 0.000 0.517 150 P HA 0.373 nan 4.420 nan 0.000 0.282 150 P C -0.237 177.167 177.300 0.173 0.000 1.259 150 P CA -0.346 62.750 63.100 -0.007 0.000 0.826 150 P CB 0.757 32.420 31.700 -0.063 0.000 1.064 151 G N 0.451 109.287 108.800 0.061 0.000 2.522 151 G HA2 0.328 4.289 3.960 0.002 0.000 0.304 151 G HA3 0.328 4.289 3.960 0.002 0.000 0.304 151 G C 0.034 174.889 174.900 -0.075 0.000 1.210 151 G CA -0.411 44.674 45.100 -0.025 0.000 0.960 151 G HN 0.547 nan 8.290 nan 0.000 0.497 152 E N -1.236 118.912 120.200 -0.088 0.000 2.702 152 E HA 0.083 4.434 4.350 0.002 0.000 0.225 152 E C -0.155 176.413 176.600 -0.054 0.000 0.942 152 E CA 0.011 56.369 56.400 -0.070 0.000 1.210 152 E CB 0.898 30.571 29.700 -0.046 0.000 1.143 152 E HN 0.371 nan 8.360 nan 0.000 0.544 153 K N 0.872 121.239 120.400 -0.055 0.000 2.156 153 K HA 0.466 4.787 4.320 0.002 0.000 0.254 153 K C -0.413 176.217 176.600 0.051 0.000 0.950 153 K CA -0.539 55.739 56.287 -0.015 0.000 0.849 153 K CB 2.260 34.743 32.500 -0.027 0.000 1.100 153 K HN -0.182 nan 8.250 nan 0.000 0.434 154 S N 0.821 116.555 115.700 0.057 0.000 2.525 154 S HA 0.249 4.720 4.470 0.002 0.000 0.278 154 S C -0.673 173.963 174.600 0.060 0.000 1.234 154 S CA -0.503 57.747 58.200 0.083 0.000 1.058 154 S CB 0.559 63.783 63.200 0.040 0.000 0.983 154 S HN 0.475 nan 8.310 nan 0.000 0.495 155 T N 4.264 118.847 114.554 0.047 0.000 2.770 155 T HA 0.440 4.791 4.350 0.002 0.000 0.297 155 T C -0.776 173.843 174.700 -0.136 0.000 0.997 155 T CA -0.513 61.573 62.100 -0.023 0.000 0.949 155 T CB 1.050 69.941 68.868 0.037 0.000 0.941 155 T HN 0.563 nan 8.240 nan 0.000 0.457 156 T N 4.361 118.828 114.554 -0.144 0.000 2.991 156 T HA 0.382 4.733 4.350 0.002 0.000 0.347 156 T C 0.213 174.749 174.700 -0.273 0.000 1.122 156 T CA -0.630 61.346 62.100 -0.206 0.000 1.062 156 T CB -0.010 68.776 68.868 -0.136 0.000 1.043 156 T HN 0.324 nan 8.240 nan 0.000 0.491 157 I N 2.800 123.087 120.570 -0.472 0.000 2.588 157 I HA 0.183 4.354 4.170 0.002 0.000 0.283 157 I C 0.779 176.625 176.117 -0.452 0.000 1.119 157 I CA -0.158 60.830 61.300 -0.520 0.000 1.419 157 I CB 0.338 37.854 38.000 -0.808 0.000 1.394 157 I HN 0.436 nan 8.210 nan 0.000 0.562 158 D N 3.832 124.093 120.400 -0.233 0.000 2.210 158 D HA 0.479 5.120 4.640 0.002 0.000 0.249 158 D C -0.630 175.648 176.300 -0.036 0.000 1.062 158 D CA 0.040 53.978 54.000 -0.104 0.000 0.891 158 D CB 1.235 42.002 40.800 -0.055 0.000 1.186 158 D HN 0.502 nan 8.370 nan 0.000 0.432 159 T N 0.857 115.460 114.554 0.082 0.000 2.883 159 T HA 0.157 4.508 4.350 0.002 0.000 0.301 159 T C 0.844 175.611 174.700 0.111 0.000 1.158 159 T CA -0.748 61.456 62.100 0.173 0.000 1.007 159 T CB 1.527 70.656 68.868 0.435 0.000 1.186 159 T HN 0.361 nan 8.240 nan 0.000 0.499 160 K N 0.583 120.959 120.400 -0.039 0.000 2.585 160 K HA -0.058 4.263 4.320 0.002 0.000 0.194 160 K C 0.341 176.777 176.600 -0.273 0.000 1.037 160 K CA 1.611 57.771 56.287 -0.212 0.000 0.964 160 K CB -0.192 32.088 32.500 -0.367 0.000 0.787 160 K HN 0.638 nan 8.250 nan 0.000 0.488 161 Y N 0.007 120.369 120.300 0.102 0.000 2.483 161 Y HA 0.320 4.871 4.550 0.002 0.000 0.258 161 Y C 1.159 177.092 175.900 0.054 0.000 1.083 161 Y CA -0.105 58.011 58.100 0.026 0.000 1.283 161 Y CB 1.614 40.047 38.460 -0.045 0.000 1.178 161 Y HN 0.295 nan 8.280 nan 0.000 0.515 162 G N 0.183 109.227 108.800 0.406 0.000 2.352 162 G HA2 0.212 4.173 3.960 0.002 0.000 0.283 162 G HA3 0.212 4.173 3.960 0.002 0.000 0.283 162 G C -1.801 173.441 174.900 0.570 0.000 1.308 162 G CA -1.271 44.121 45.100 0.488 0.000 0.892 162 G HN -0.078 nan 8.290 nan 0.000 0.504 163 K N -0.466 120.176 120.400 0.402 0.000 2.203 163 K HA 0.768 5.089 4.320 0.002 0.000 0.251 163 K C -1.105 175.358 176.600 -0.229 0.000 0.944 163 K CA -0.655 55.664 56.287 0.054 0.000 0.829 163 K CB 2.081 34.570 32.500 -0.019 0.000 1.125 163 K HN 0.715 nan 8.250 nan 0.000 0.430 164 F N -1.815 117.919 119.950 -0.359 0.000 2.591 164 F HA 0.615 5.143 4.527 0.002 0.000 0.309 164 F C -0.194 175.435 175.800 -0.284 0.000 1.098 164 F CA -1.151 56.543 58.000 -0.511 0.000 0.937 164 F CB 1.043 39.648 39.000 -0.657 0.000 1.250 164 F HN 0.547 nan 8.300 nan 0.000 0.447 165 G N 1.250 110.008 108.800 -0.071 0.000 2.476 165 G HA2 0.579 4.540 3.960 0.002 0.000 0.286 165 G HA3 0.579 4.540 3.960 0.002 0.000 0.286 165 G C -1.669 173.152 174.900 -0.131 0.000 1.177 165 G CA -0.921 44.090 45.100 -0.149 0.000 0.870 165 G HN 0.751 nan 8.290 nan 0.000 0.528 166 V N 0.313 120.063 119.914 -0.273 0.000 2.623 166 V HA 0.800 4.921 4.120 0.002 0.000 0.304 166 V C 0.487 176.181 176.094 -0.665 0.000 1.054 166 V CA -0.104 61.999 62.300 -0.327 0.000 0.882 166 V CB 1.646 33.398 31.823 -0.119 0.000 1.002 166 V HN 1.175 nan 8.190 nan 0.000 0.424 167 G N 3.825 112.233 108.800 -0.654 0.000 2.680 167 G HA2 0.853 4.814 3.960 0.002 0.000 0.290 167 G HA3 0.853 4.814 3.960 0.002 0.000 0.290 167 G C -1.566 173.402 174.900 0.112 0.000 1.355 167 G CA -0.660 44.174 45.100 -0.444 0.000 0.903 167 G HN 0.567 nan 8.290 nan 0.000 0.474 168 I N 0.401 121.216 120.570 0.408 0.000 2.498 168 I HA 0.244 4.415 4.170 0.002 0.000 0.290 168 I C 1.236 177.650 176.117 0.495 0.000 1.032 168 I CA -0.592 60.980 61.300 0.453 0.000 1.073 168 I CB 1.614 39.870 38.000 0.426 0.000 1.251 168 I HN 0.863 nan 8.210 nan 0.000 0.426 169 C N 5.175 124.772 119.300 0.495 0.000 5.661 169 C HA -0.409 4.052 4.460 0.002 0.000 0.319 169 C C 2.280 177.609 174.990 0.565 0.000 2.377 169 C CA 2.192 61.543 59.018 0.555 0.000 2.176 169 C CB -1.430 26.610 27.740 0.501 0.000 3.152 169 C HN 0.878 nan 8.230 nan 0.000 0.262 170 Y N 2.338 122.849 120.300 0.352 0.000 2.465 170 Y HA -0.044 4.507 4.550 0.002 0.000 0.289 170 Y C 2.116 178.276 175.900 0.434 0.000 1.150 170 Y CA 2.287 60.582 58.100 0.325 0.000 1.293 170 Y CB -0.527 38.091 38.460 0.264 0.000 0.977 170 Y HN 0.565 nan 8.280 nan 0.000 0.556 171 D N -0.037 120.656 120.400 0.488 0.000 2.264 171 D HA -0.182 4.459 4.640 0.002 0.000 0.208 171 D C 2.149 178.699 176.300 0.417 0.000 0.966 171 D CA 1.566 55.855 54.000 0.482 0.000 0.864 171 D CB -0.357 40.773 40.800 0.549 0.000 0.933 171 D HN 0.639 nan 8.370 nan 0.000 0.499 172 M N -1.053 118.661 119.600 0.190 0.000 2.562 172 M HA 0.097 4.578 4.480 0.002 0.000 0.257 172 M C 1.506 177.707 176.300 -0.164 0.000 1.099 172 M CA 0.889 56.037 55.300 -0.252 0.000 1.099 172 M CB -0.002 32.045 32.600 -0.922 0.000 1.427 172 M HN -0.237 nan 8.290 nan 0.000 0.489 173 R N 0.307 120.728 120.500 -0.132 0.000 2.313 173 R HA 0.163 4.504 4.340 0.002 0.000 0.199 173 R C -0.759 175.096 176.300 -0.741 0.000 0.958 173 R CA 0.328 56.156 56.100 -0.454 0.000 1.047 173 R CB 0.108 29.994 30.300 -0.691 0.000 0.955 173 R HN 0.299 nan 8.270 nan 0.000 0.481 174 F N 0.998 120.766 119.950 -0.304 0.000 2.434 174 F HA 0.295 4.823 4.527 0.002 0.000 0.355 174 F C -1.392 174.337 175.800 -0.118 0.000 1.115 174 F CA -2.921 54.906 58.000 -0.288 0.000 1.010 174 F CB 1.669 40.323 39.000 -0.576 0.000 1.234 174 F HN -0.199 nan 8.300 nan 0.000 0.439 175 P HA -0.164 nan 4.420 nan 0.000 0.222 175 P C 0.911 178.260 177.300 0.082 0.000 1.147 175 P CA 1.273 64.393 63.100 0.033 0.000 0.790 175 P CB 0.491 32.180 31.700 -0.019 0.000 0.780 176 E N -0.085 120.180 120.200 0.110 0.000 2.085 176 E HA -0.156 4.195 4.350 0.002 0.000 0.194 176 E C 1.989 178.661 176.600 0.121 0.000 0.994 176 E CA 1.015 57.485 56.400 0.117 0.000 0.801 176 E CB -0.990 28.795 29.700 0.141 0.000 0.743 176 E HN 0.122 nan 8.360 nan 0.000 0.453 177 L N 0.025 121.344 121.223 0.160 0.000 2.131 177 L HA -0.150 4.192 4.340 0.002 0.000 0.210 177 L C 2.068 178.988 176.870 0.083 0.000 1.092 177 L CA 1.892 56.814 54.840 0.138 0.000 0.759 177 L CB -0.947 41.230 42.059 0.195 0.000 0.903 177 L HN 0.142 nan 8.230 nan 0.000 0.435 178 A N -1.307 121.581 122.820 0.113 0.000 1.855 178 A HA -0.138 4.183 4.320 0.002 0.000 0.213 178 A C 2.286 179.903 177.584 0.055 0.000 1.195 178 A CA 1.319 53.407 52.037 0.086 0.000 0.610 178 A CB -0.401 18.677 19.000 0.130 0.000 0.837 178 A HN 0.311 nan 8.150 nan 0.000 0.444 179 M N -0.998 118.638 119.600 0.061 0.000 2.106 179 M HA -0.200 4.281 4.480 0.002 0.000 0.259 179 M C 2.128 178.454 176.300 0.044 0.000 1.068 179 M CA 1.413 56.745 55.300 0.053 0.000 1.100 179 M CB -0.568 32.068 32.600 0.059 0.000 1.351 179 M HN 0.386 nan 8.290 nan 0.000 0.404 180 L N 0.025 121.275 121.223 0.044 0.000 1.955 180 L HA -0.187 4.154 4.340 0.002 0.000 0.213 180 L C 2.605 179.482 176.870 0.011 0.000 1.072 180 L CA 2.024 56.883 54.840 0.031 0.000 0.755 180 L CB -1.012 41.070 42.059 0.037 0.000 0.888 180 L HN 0.203 nan 8.230 nan 0.000 0.432 181 S N -0.743 114.953 115.700 -0.007 0.000 2.399 181 S HA -0.155 4.316 4.470 0.002 0.000 0.231 181 S C 2.017 176.604 174.600 -0.022 0.000 1.022 181 S CA 0.988 59.166 58.200 -0.036 0.000 0.983 181 S CB -0.456 62.697 63.200 -0.078 0.000 0.803 181 S HN 0.570 nan 8.310 nan 0.000 0.480 182 A N 1.944 124.765 122.820 0.001 0.000 1.873 182 A HA -0.028 4.293 4.320 0.002 0.000 0.215 182 A C 2.107 179.710 177.584 0.031 0.000 1.186 182 A CA 1.044 53.093 52.037 0.020 0.000 0.616 182 A CB -0.412 18.608 19.000 0.034 0.000 0.823 182 A HN 0.398 nan 8.150 nan 0.000 0.442 183 R N -0.248 120.270 120.500 0.030 0.000 2.235 183 R HA 0.005 4.346 4.340 0.002 0.000 0.213 183 R C 1.633 177.949 176.300 0.026 0.000 1.059 183 R CA 1.029 57.148 56.100 0.032 0.000 0.997 183 R CB -0.118 30.202 30.300 0.034 0.000 0.884 183 R HN 0.443 nan 8.270 nan 0.000 0.462 184 K N -0.647 119.763 120.400 0.017 0.000 2.486 184 K HA 0.030 4.351 4.320 0.002 0.000 0.194 184 K C 0.880 177.493 176.600 0.021 0.000 1.033 184 K CA 0.805 57.098 56.287 0.011 0.000 1.004 184 K CB 0.610 33.106 32.500 -0.006 0.000 0.798 184 K HN 0.398 nan 8.250 nan 0.000 0.495 185 G N 0.376 109.197 108.800 0.035 0.000 2.227 185 G HA2 -0.175 3.786 3.960 0.002 0.000 0.168 185 G HA3 -0.175 3.786 3.960 0.002 0.000 0.168 185 G C 0.121 175.075 174.900 0.090 0.000 1.006 185 G CA -0.212 44.927 45.100 0.065 0.000 0.684 185 G HN 0.373 nan 8.290 nan 0.000 0.489 186 A N 0.410 123.251 122.820 0.034 0.000 2.531 186 A HA 0.546 4.868 4.320 0.002 0.000 0.236 186 A C 0.876 178.491 177.584 0.052 0.000 1.062 186 A CA 0.975 52.996 52.037 -0.027 0.000 0.760 186 A CB -0.192 18.753 19.000 -0.093 0.000 0.995 186 A HN 1.465 nan 8.150 nan 0.000 0.501 187 F N 0.148 120.190 119.950 0.154 0.000 2.695 187 F HA 0.657 5.185 4.527 0.002 0.000 0.303 187 F C 0.499 176.428 175.800 0.215 0.000 1.091 187 F CA -0.298 57.805 58.000 0.172 0.000 1.300 187 F CB -0.274 38.832 39.000 0.177 0.000 1.071 187 F HN 0.705 nan 8.300 nan 0.000 0.578 188 A N 0.827 123.535 122.820 -0.187 0.000 2.599 188 A HA 0.638 4.959 4.320 0.002 0.000 0.294 188 A C -1.445 176.086 177.584 -0.088 0.000 1.055 188 A CA -0.659 51.356 52.037 -0.037 0.000 0.683 188 A CB 1.097 20.095 19.000 -0.003 0.000 1.278 188 A HN 0.105 nan 8.150 nan 0.000 0.412 189 M N 2.445 122.037 119.600 -0.014 0.000 2.125 189 M HA 0.489 4.970 4.480 0.002 0.000 0.321 189 M C -1.067 175.183 176.300 -0.083 0.000 0.983 189 M CA -0.379 54.868 55.300 -0.088 0.000 0.934 189 M CB 0.625 33.214 32.600 -0.018 0.000 1.542 189 M HN 0.621 nan 8.290 nan 0.000 0.424 190 I N 3.969 124.440 120.570 -0.166 0.000 2.377 190 I HA 0.306 4.477 4.170 0.002 0.000 0.293 190 I C -1.278 174.741 176.117 -0.163 0.000 0.987 190 I CA -0.639 60.609 61.300 -0.088 0.000 1.185 190 I CB 1.351 39.298 38.000 -0.087 0.000 1.341 190 I HN 0.524 nan 8.210 nan 0.000 0.455 191 Y N 6.298 126.590 120.300 -0.012 0.000 2.363 191 Y HA 0.353 4.904 4.550 0.002 0.000 0.325 191 Y C -2.444 173.499 175.900 0.072 0.000 0.984 191 Y CA -2.635 55.477 58.100 0.021 0.000 1.248 191 Y CB 1.440 39.885 38.460 -0.026 0.000 1.116 191 Y HN 0.338 nan 8.280 nan 0.000 0.470 192 P HA 0.255 nan 4.420 nan 0.000 0.280 192 P C -0.790 176.703 177.300 0.322 0.000 1.300 192 P CA 0.048 63.298 63.100 0.251 0.000 0.785 192 P CB 0.938 32.776 31.700 0.230 0.000 0.874 193 S N 1.841 117.761 115.700 0.366 0.000 2.651 193 S HA 0.885 5.356 4.470 0.002 0.000 0.279 193 S C -0.998 173.899 174.600 0.494 0.000 1.148 193 S CA -1.023 57.464 58.200 0.478 0.000 0.837 193 S CB 2.123 65.656 63.200 0.555 0.000 1.138 193 S HN 0.302 nan 8.310 nan 0.000 0.478 194 A N 1.069 124.206 122.820 0.529 0.000 2.984 194 A HA 0.631 4.952 4.320 0.002 0.000 0.320 194 A C -0.714 177.263 177.584 0.655 0.000 1.142 194 A CA -0.642 51.627 52.037 0.386 0.000 0.772 194 A CB -0.188 18.780 19.000 -0.054 0.000 1.195 194 A HN 0.631 nan 8.150 nan 0.000 0.459 195 F N 1.273 121.403 119.950 0.299 0.000 2.373 195 F HA 0.335 4.864 4.527 0.002 0.000 0.302 195 F C 1.224 177.094 175.800 0.116 0.000 1.247 195 F CA -0.054 58.104 58.000 0.263 0.000 1.169 195 F CB 1.065 40.187 39.000 0.202 0.000 1.309 195 F HN 0.747 nan 8.300 nan 0.000 0.537 196 N N -2.555 116.224 118.700 0.132 0.000 2.531 196 N HA 0.202 4.943 4.740 0.002 0.000 0.290 196 N C 0.160 175.642 175.510 -0.046 0.000 1.257 196 N CA -0.291 52.686 53.050 -0.122 0.000 0.863 196 N CB 0.492 38.714 38.487 -0.441 0.000 1.320 196 N HN 0.527 nan 8.380 nan 0.000 0.538 197 T N -3.184 111.362 114.554 -0.012 0.000 2.969 197 T HA -0.116 4.235 4.350 0.002 0.000 0.271 197 T C 1.175 175.852 174.700 -0.038 0.000 1.127 197 T CA 1.149 63.279 62.100 0.050 0.000 1.102 197 T CB -0.558 68.360 68.868 0.083 0.000 0.855 197 T HN 0.289 nan 8.240 nan 0.000 0.536 198 V N 0.300 120.164 119.914 -0.084 0.000 2.627 198 V HA 0.054 4.175 4.120 0.002 0.000 0.239 198 V C 2.881 178.909 176.094 -0.110 0.000 1.077 198 V CA 1.343 63.591 62.300 -0.087 0.000 1.103 198 V CB -0.496 31.284 31.823 -0.073 0.000 0.802 198 V HN 0.478 nan 8.190 nan 0.000 0.482 199 T N 0.083 114.589 114.554 -0.079 0.000 2.904 199 T HA -0.033 4.319 4.350 0.002 0.000 0.267 199 T C 1.833 176.558 174.700 0.042 0.000 1.059 199 T CA 1.674 63.772 62.100 -0.004 0.000 1.137 199 T CB -0.389 68.465 68.868 -0.023 0.000 0.879 199 T HN 0.537 nan 8.240 nan 0.000 0.467 200 G N 1.836 110.522 108.800 -0.190 0.000 2.480 200 G HA2 -0.136 3.825 3.960 0.002 0.000 0.216 200 G HA3 -0.136 3.825 3.960 0.002 0.000 0.216 200 G C -0.580 173.725 174.900 -0.991 0.000 1.200 200 G CA 0.753 45.335 45.100 -0.863 0.000 0.782 200 G HN 0.410 nan 8.290 nan 0.000 0.554 201 P HA -0.045 nan 4.420 nan 0.000 0.218 201 P C 1.840 179.044 177.300 -0.160 0.000 1.146 201 P CA 0.530 63.448 63.100 -0.304 0.000 0.813 201 P CB 0.037 31.645 31.700 -0.154 0.000 0.778 202 L N -2.186 118.903 121.223 -0.223 0.000 2.084 202 L HA -0.061 4.280 4.340 0.002 0.000 0.202 202 L C 1.871 178.550 176.870 -0.318 0.000 1.074 202 L CA 2.118 56.754 54.840 -0.340 0.000 0.757 202 L CB -1.005 40.726 42.059 -0.547 0.000 0.918 202 L HN 0.078 nan 8.230 nan 0.000 0.444 203 H N -4.345 114.786 119.070 0.101 0.000 3.058 203 H HA -0.059 4.498 4.556 0.002 0.000 0.258 203 H C 1.476 176.852 175.328 0.080 0.000 1.015 203 H CA -0.043 56.075 56.048 0.117 0.000 1.210 203 H CB 0.040 29.905 29.762 0.172 0.000 1.481 203 H HN 0.282 nan 8.280 nan 0.000 0.492 204 W N 2.313 123.555 121.300 -0.096 0.000 2.301 204 W HA -0.295 4.366 4.660 0.002 0.000 0.325 204 W C 1.118 177.486 176.519 -0.252 0.000 1.250 204 W CA 2.349 59.478 57.345 -0.359 0.000 1.261 204 W CB -0.584 28.638 29.460 -0.396 0.000 1.157 204 W HN 0.350 nan 8.180 nan 0.000 0.473 205 H N -0.206 118.978 119.070 0.191 0.000 2.353 205 H HA -0.203 4.354 4.556 0.002 0.000 0.300 205 H C 1.987 177.296 175.328 -0.032 0.000 1.090 205 H CA 2.274 58.368 56.048 0.076 0.000 1.327 205 H CB -0.820 29.021 29.762 0.131 0.000 1.383 205 H HN 0.091 nan 8.280 nan 0.000 0.508 206 L N 0.488 121.779 121.223 0.114 0.000 1.970 206 L HA -0.176 4.165 4.340 0.002 0.000 0.212 206 L C 1.966 178.806 176.870 -0.050 0.000 1.071 206 L CA 1.569 56.436 54.840 0.045 0.000 0.751 206 L CB -0.805 41.307 42.059 0.087 0.000 0.889 206 L HN 0.259 nan 8.230 nan 0.000 0.432 207 L N -0.769 120.389 121.223 -0.108 0.000 1.989 207 L HA -0.243 4.098 4.340 0.002 0.000 0.211 207 L C 2.691 179.406 176.870 -0.259 0.000 1.071 207 L CA 1.437 56.155 54.840 -0.203 0.000 0.749 207 L CB -1.162 40.736 42.059 -0.267 0.000 0.890 207 L HN 0.410 nan 8.230 nan 0.000 0.431 208 A N 0.563 123.165 122.820 -0.363 0.000 1.859 208 A HA -0.282 4.039 4.320 0.002 0.000 0.218 208 A C 2.369 179.862 177.584 -0.152 0.000 1.209 208 A CA 2.296 54.135 52.037 -0.330 0.000 0.639 208 A CB -0.728 18.028 19.000 -0.406 0.000 0.835 208 A HN 0.395 nan 8.150 nan 0.000 0.450 209 R N -0.678 119.766 120.500 -0.094 0.000 2.152 209 R HA -0.067 4.274 4.340 0.002 0.000 0.232 209 R C 2.555 178.829 176.300 -0.044 0.000 1.117 209 R CA 1.249 57.326 56.100 -0.039 0.000 0.981 209 R CB -0.390 29.909 30.300 -0.002 0.000 0.870 209 R HN 0.595 nan 8.270 nan 0.000 0.451 210 S N 0.648 116.310 115.700 -0.062 0.000 2.371 210 S HA -0.057 4.414 4.470 0.002 0.000 0.224 210 S C 1.901 176.472 174.600 -0.048 0.000 1.029 210 S CA 0.670 58.836 58.200 -0.056 0.000 0.978 210 S CB 0.100 63.258 63.200 -0.071 0.000 0.833 210 S HN 0.172 nan 8.310 nan 0.000 0.466 211 R N 1.028 121.493 120.500 -0.058 0.000 2.189 211 R HA 0.174 4.515 4.340 0.002 0.000 0.223 211 R C 2.277 178.584 176.300 0.012 0.000 1.092 211 R CA 1.042 57.133 56.100 -0.015 0.000 0.989 211 R CB -1.074 29.227 30.300 0.001 0.000 0.876 211 R HN 0.557 nan 8.270 nan 0.000 0.457 212 A N 0.209 123.027 122.820 -0.004 0.000 1.903 212 A HA -0.001 4.320 4.320 0.002 0.000 0.213 212 A C 2.288 179.865 177.584 -0.010 0.000 1.185 212 A CA 0.680 52.718 52.037 0.001 0.000 0.628 212 A CB -0.127 18.870 19.000 -0.004 0.000 0.830 212 A HN 0.068 nan 8.150 nan 0.000 0.446 213 V N 0.280 120.182 119.914 -0.019 0.000 2.591 213 V HA -0.134 3.987 4.120 0.002 0.000 0.249 213 V C 1.949 178.037 176.094 -0.010 0.000 1.053 213 V CA 2.049 64.335 62.300 -0.022 0.000 1.068 213 V CB -0.586 31.215 31.823 -0.035 0.000 0.689 213 V HN 0.428 nan 8.190 nan 0.000 0.462 214 D N 0.658 121.054 120.400 -0.007 0.000 2.149 214 D HA -0.086 4.555 4.640 0.002 0.000 0.201 214 D C 1.706 178.016 176.300 0.018 0.000 0.972 214 D CA 1.197 55.198 54.000 0.001 0.000 0.835 214 D CB -0.175 40.622 40.800 -0.005 0.000 0.966 214 D HN 0.499 nan 8.370 nan 0.000 0.476 215 N N -0.121 118.592 118.700 0.022 0.000 2.236 215 N HA 0.085 4.826 4.740 0.002 0.000 0.196 215 N C -0.522 175.009 175.510 0.035 0.000 1.114 215 N CA -0.038 53.033 53.050 0.034 0.000 0.859 215 N CB 0.307 38.819 38.487 0.041 0.000 0.982 215 N HN -0.014 nan 8.380 nan 0.000 0.493 216 Q N -0.471 119.343 119.800 0.023 0.000 2.452 216 Q HA -0.156 4.185 4.340 0.002 0.000 0.318 216 Q C -0.734 175.274 176.000 0.014 0.000 1.386 216 Q CA 0.336 56.151 55.803 0.020 0.000 0.872 216 Q CB -2.072 26.691 28.738 0.041 0.000 1.151 216 Q HN 0.366 nan 8.270 nan 0.000 0.417 217 V N -4.710 115.210 119.914 0.009 0.000 3.155 217 V HA 0.660 4.781 4.120 0.002 0.000 0.313 217 V C -0.303 175.799 176.094 0.014 0.000 1.162 217 V CA -1.290 61.037 62.300 0.046 0.000 1.048 217 V CB 1.344 33.218 31.823 0.086 0.000 1.092 217 V HN 0.177 nan 8.190 nan 0.000 0.447 218 Y N -0.129 120.239 120.300 0.114 0.000 2.307 218 Y HA 0.693 5.244 4.550 0.002 0.000 0.324 218 Y C 0.220 176.156 175.900 0.059 0.000 1.238 218 Y CA -0.002 58.156 58.100 0.097 0.000 1.280 218 Y CB 1.801 40.339 38.460 0.131 0.000 1.248 218 Y HN 0.499 nan 8.280 nan 0.000 0.508 219 V N 4.648 124.700 119.914 0.229 0.000 2.623 219 V HA 0.397 4.518 4.120 0.002 0.000 0.304 219 V C -0.649 175.506 176.094 0.101 0.000 1.054 219 V CA -0.964 61.418 62.300 0.138 0.000 0.882 219 V CB 1.744 33.616 31.823 0.082 0.000 1.002 219 V HN 0.697 nan 8.190 nan 0.000 0.424 220 M N 6.012 125.658 119.600 0.076 0.000 2.253 220 M HA 0.625 5.106 4.480 0.002 0.000 0.314 220 M C -1.317 175.004 176.300 0.034 0.000 1.019 220 M CA -0.336 54.985 55.300 0.035 0.000 0.932 220 M CB 2.111 34.711 32.600 -0.000 0.000 1.606 220 M HN 0.347 nan 8.290 nan 0.000 0.430 221 L N 2.707 123.922 121.223 -0.013 0.000 2.325 221 L HA 0.521 4.862 4.340 0.002 0.000 0.281 221 L C -0.985 175.977 176.870 0.152 0.000 1.004 221 L CA -0.683 54.134 54.840 -0.037 0.000 0.823 221 L CB 1.884 43.652 42.059 -0.485 0.000 1.236 221 L HN 0.781 nan 8.230 nan 0.000 0.415 222 C N 3.050 122.462 119.300 0.187 0.000 2.264 222 C HA 0.595 5.056 4.460 0.002 0.000 0.322 222 C C 0.578 175.715 174.990 0.245 0.000 1.210 222 C CA -0.259 58.864 59.018 0.174 0.000 1.539 222 C CB 0.605 28.399 27.740 0.089 0.000 2.167 222 C HN 0.861 nan 8.230 nan 0.000 0.463 223 S N 6.355 122.195 115.700 0.234 0.000 2.651 223 S HA 0.787 5.258 4.470 0.002 0.000 0.291 223 S C -2.740 171.875 174.600 0.026 0.000 1.141 223 S CA -1.083 57.210 58.200 0.154 0.000 1.027 223 S CB 1.493 64.689 63.200 -0.006 0.000 1.043 223 S HN 0.664 nan 8.310 nan 0.000 0.530 224 P HA 0.335 nan 4.420 nan 0.000 0.276 224 P C -1.308 175.951 177.300 -0.069 0.000 1.252 224 P CA -0.444 62.634 63.100 -0.037 0.000 0.802 224 P CB 0.383 32.060 31.700 -0.039 0.000 1.035 225 A N 1.649 124.414 122.820 -0.092 0.000 2.425 225 A HA 0.193 4.514 4.320 0.002 0.000 0.249 225 A C 0.418 177.958 177.584 -0.073 0.000 1.084 225 A CA -0.306 51.666 52.037 -0.109 0.000 0.781 225 A CB -0.307 18.617 19.000 -0.126 0.000 1.019 225 A HN 0.544 nan 8.150 nan 0.000 0.490 226 R N 1.603 122.051 120.500 -0.087 0.000 2.446 226 R HA 0.018 4.359 4.340 0.002 0.000 0.314 226 R C -0.599 175.664 176.300 -0.062 0.000 1.003 226 R CA 0.254 56.319 56.100 -0.060 0.000 1.018 226 R CB -0.116 30.134 30.300 -0.083 0.000 0.945 226 R HN 0.736 nan 8.270 nan 0.000 0.419 227 N N 4.690 123.374 118.700 -0.026 0.000 2.558 227 N HA 0.100 4.842 4.740 0.002 0.000 0.242 227 N C -0.076 175.384 175.510 -0.083 0.000 0.979 227 N CA -0.522 52.508 53.050 -0.033 0.000 0.931 227 N CB 0.967 39.464 38.487 0.017 0.000 1.122 227 N HN 0.545 nan 8.380 nan 0.000 0.508 228 L N 2.222 123.320 121.223 -0.209 0.000 2.622 228 L HA 0.158 4.499 4.340 0.002 0.000 0.233 228 L C 1.452 178.224 176.870 -0.164 0.000 1.156 228 L CA 0.939 55.516 54.840 -0.439 0.000 0.866 228 L CB -0.533 41.303 42.059 -0.371 0.000 0.980 228 L HN 0.661 nan 8.230 nan 0.000 0.448 229 Q N -1.426 118.351 119.800 -0.038 0.000 2.319 229 Q HA 0.160 4.501 4.340 0.002 0.000 0.202 229 Q C 0.806 176.856 176.000 0.083 0.000 0.896 229 Q CA -0.015 55.803 55.803 0.025 0.000 0.942 229 Q CB 0.314 29.058 28.738 0.011 0.000 1.083 229 Q HN 0.503 nan 8.270 nan 0.000 0.510 230 S N -2.186 113.599 115.700 0.142 0.000 2.766 230 S HA 0.413 4.884 4.470 0.002 0.000 0.307 230 S C 1.195 175.930 174.600 0.224 0.000 1.121 230 S CA -0.078 58.223 58.200 0.168 0.000 0.980 230 S CB 1.308 64.608 63.200 0.166 0.000 1.159 230 S HN 0.136 nan 8.310 nan 0.000 0.546 231 S N -0.496 115.298 115.700 0.157 0.000 2.368 231 S HA -0.050 4.422 4.470 0.002 0.000 0.224 231 S C 0.344 174.986 174.600 0.069 0.000 1.029 231 S CA 0.473 58.727 58.200 0.091 0.000 0.988 231 S CB -0.825 62.427 63.200 0.087 0.000 0.838 231 S HN 0.735 nan 8.310 nan 0.000 0.462 232 Y N 2.640 122.987 120.300 0.079 0.000 2.326 232 Y HA 0.391 4.942 4.550 0.002 0.000 0.337 232 Y C -0.099 175.939 175.900 0.230 0.000 1.023 232 Y CA -1.085 57.083 58.100 0.113 0.000 1.143 232 Y CB 0.678 39.306 38.460 0.279 0.000 1.183 232 Y HN 0.256 nan 8.280 nan 0.000 0.485 233 H N 5.070 123.995 119.070 -0.242 0.000 2.746 233 H HA 0.512 5.069 4.556 0.002 0.000 0.269 233 H C 0.069 175.276 175.328 -0.201 0.000 1.248 233 H CA -0.952 55.008 56.048 -0.148 0.000 1.258 233 H CB 0.512 30.204 29.762 -0.116 0.000 1.441 233 H HN 0.843 nan 8.280 nan 0.000 0.508 234 A N 2.112 124.977 122.820 0.076 0.000 2.520 234 A HA -0.150 4.171 4.320 0.002 0.000 0.235 234 A C 0.718 178.338 177.584 0.059 0.000 1.065 234 A CA -0.012 52.081 52.037 0.092 0.000 0.764 234 A CB 0.127 19.186 19.000 0.099 0.000 1.002 234 A HN 0.826 nan 8.150 nan 0.000 0.502 235 Y N 2.110 122.336 120.300 -0.124 0.000 2.220 235 Y HA 0.282 4.833 4.550 0.002 0.000 0.291 235 Y C 1.563 177.360 175.900 -0.170 0.000 1.129 235 Y CA 1.690 59.679 58.100 -0.185 0.000 1.161 235 Y CB -0.528 37.723 38.460 -0.348 0.000 0.997 235 Y HN 1.466 nan 8.280 nan 0.000 0.522 236 G N -0.642 107.956 108.800 -0.337 0.000 2.488 236 G HA2 -0.294 3.667 3.960 0.002 0.000 0.237 236 G HA3 -0.294 3.667 3.960 0.002 0.000 0.237 236 G C -0.198 174.384 174.900 -0.531 0.000 1.209 236 G CA -0.059 44.808 45.100 -0.389 0.000 0.929 236 G HN 0.709 nan 8.290 nan 0.000 0.578 237 H N -0.394 118.377 119.070 -0.499 0.000 2.756 237 H HA -0.145 4.412 4.556 0.002 0.000 0.315 237 H C 0.827 176.176 175.328 0.035 0.000 1.210 237 H CA 0.872 56.726 56.048 -0.322 0.000 1.150 237 H CB -1.937 27.480 29.762 -0.575 0.000 1.463 237 H HN 0.813 nan 8.280 nan 0.000 0.427 238 S N 0.787 116.547 115.700 0.101 0.000 2.552 238 S HA 0.345 4.817 4.470 0.002 0.000 0.289 238 S C 1.283 175.999 174.600 0.193 0.000 1.304 238 S CA 0.271 58.614 58.200 0.239 0.000 1.063 238 S CB 0.956 64.207 63.200 0.086 0.000 0.848 238 S HN 0.461 nan 8.310 nan 0.000 0.499 239 I N -1.032 119.654 120.570 0.194 0.000 3.174 239 I HA 0.835 5.006 4.170 0.002 0.000 0.313 239 I C -1.338 174.818 176.117 0.064 0.000 1.155 239 I CA -1.332 60.041 61.300 0.123 0.000 0.977 239 I CB 2.137 40.223 38.000 0.143 0.000 1.248 239 I HN 0.249 nan 8.210 nan 0.000 0.453 240 V N 3.092 123.051 119.914 0.075 0.000 2.569 240 V HA 0.561 4.682 4.120 0.002 0.000 0.301 240 V C -0.277 175.894 176.094 0.128 0.000 1.044 240 V CA -0.595 61.758 62.300 0.088 0.000 0.874 240 V CB 1.802 33.667 31.823 0.069 0.000 1.002 240 V HN 0.688 nan 8.190 nan 0.000 0.424 241 V N 1.223 121.225 119.914 0.147 0.000 2.715 241 V HA 0.881 5.002 4.120 0.002 0.000 0.310 241 V C -0.458 175.751 176.094 0.192 0.000 1.054 241 V CA -0.658 61.724 62.300 0.137 0.000 0.928 241 V CB 2.008 33.870 31.823 0.065 0.000 1.007 241 V HN 0.882 nan 8.190 nan 0.000 0.437 242 D N 3.116 123.593 120.400 0.127 0.000 2.423 242 D HA 0.476 5.117 4.640 0.002 0.000 0.255 242 D C -2.072 174.110 176.300 -0.197 0.000 1.174 242 D CA -2.289 51.655 54.000 -0.093 0.000 1.008 242 D CB 0.712 41.546 40.800 0.058 0.000 1.101 242 D HN 0.311 nan 8.370 nan 0.000 0.516 243 P HA -0.160 nan 4.420 nan 0.000 0.219 243 P C 0.877 178.179 177.300 0.003 0.000 1.144 243 P CA 1.729 64.745 63.100 -0.139 0.000 0.806 243 P CB -0.038 31.592 31.700 -0.116 0.000 0.771 244 R N -2.391 118.121 120.500 0.020 0.000 2.362 244 R HA 0.378 4.719 4.340 0.002 0.000 0.227 244 R C 1.255 177.492 176.300 -0.105 0.000 0.905 244 R CA 0.813 56.831 56.100 -0.135 0.000 1.067 244 R CB -0.395 29.602 30.300 -0.505 0.000 1.078 244 R HN 0.106 nan 8.270 nan 0.000 0.516 245 G N 1.168 109.940 108.800 -0.046 0.000 2.211 245 G HA2 -0.280 3.681 3.960 0.002 0.000 0.201 245 G HA3 -0.280 3.681 3.960 0.002 0.000 0.201 245 G C -0.205 174.698 174.900 0.004 0.000 0.997 245 G CA -0.088 44.996 45.100 -0.026 0.000 0.652 245 G HN 0.307 nan 8.290 nan 0.000 0.500 246 K N 1.059 121.468 120.400 0.015 0.000 2.368 246 K HA 0.503 4.824 4.320 0.002 0.000 0.282 246 K C 0.151 176.800 176.600 0.083 0.000 1.035 246 K CA -0.505 55.811 56.287 0.048 0.000 0.973 246 K CB 0.157 32.697 32.500 0.067 0.000 0.957 246 K HN 0.223 nan 8.250 nan 0.000 0.474 247 I N 6.224 126.847 120.570 0.089 0.000 2.322 247 I HA -0.036 4.135 4.170 0.002 0.000 0.292 247 I C 1.275 177.458 176.117 0.111 0.000 1.060 247 I CA -0.372 60.995 61.300 0.112 0.000 1.309 247 I CB 1.302 39.382 38.000 0.134 0.000 1.415 247 I HN 0.580 nan 8.210 nan 0.000 0.492 248 V N 3.588 123.577 119.914 0.125 0.000 3.354 248 V HA 0.462 4.583 4.120 0.002 0.000 0.258 248 V C 0.717 176.869 176.094 0.097 0.000 1.159 248 V CA 0.492 62.862 62.300 0.118 0.000 1.125 248 V CB -0.054 31.858 31.823 0.149 0.000 0.774 248 V HN 0.663 nan 8.190 nan 0.000 0.464 249 A N 0.053 122.930 122.820 0.096 0.000 2.520 249 A HA 0.824 5.145 4.320 0.002 0.000 0.298 249 A C -0.835 176.800 177.584 0.085 0.000 1.051 249 A CA -0.318 51.766 52.037 0.078 0.000 0.690 249 A CB 1.870 20.903 19.000 0.056 0.000 1.281 249 A HN 0.499 nan 8.150 nan 0.000 0.402 250 E N 1.115 121.358 120.200 0.072 0.000 2.388 250 E HA 0.586 4.938 4.350 0.002 0.000 0.289 250 E C -0.657 175.953 176.600 0.017 0.000 0.944 250 E CA -0.459 55.993 56.400 0.087 0.000 0.792 250 E CB 1.693 31.492 29.700 0.164 0.000 1.239 250 E HN 1.328 nan 8.360 nan 0.000 0.412 251 A N 2.621 125.418 122.820 -0.038 0.000 2.252 251 A HA 0.833 5.154 4.320 0.002 0.000 0.305 251 A C 0.548 177.931 177.584 -0.336 0.000 1.097 251 A CA 0.230 52.181 52.037 -0.143 0.000 0.849 251 A CB 0.977 19.888 19.000 -0.150 0.000 1.142 251 A HN 0.690 nan 8.150 nan 0.000 0.499 252 G N -1.135 107.445 108.800 -0.366 0.000 2.882 252 G HA2 0.436 4.397 3.960 0.002 0.000 0.164 252 G HA3 0.436 4.397 3.960 0.002 0.000 0.164 252 G C 0.159 174.665 174.900 -0.656 0.000 1.429 252 G CA 0.236 45.004 45.100 -0.553 0.000 1.059 252 G HN 0.609 nan 8.290 nan 0.000 0.581 253 E N -0.263 119.677 120.200 -0.432 0.000 2.216 253 E HA 0.195 4.546 4.350 0.002 0.000 0.192 253 E C 1.736 178.210 176.600 -0.211 0.000 0.973 253 E CA 0.417 56.628 56.400 -0.315 0.000 0.851 253 E CB -0.338 29.250 29.700 -0.188 0.000 0.804 253 E HN 0.450 nan 8.360 nan 0.000 0.477 254 G N 0.816 109.515 108.800 -0.168 0.000 2.647 254 G HA2 -0.017 3.944 3.960 0.002 0.000 0.271 254 G HA3 -0.017 3.944 3.960 0.002 0.000 0.271 254 G C -0.496 174.332 174.900 -0.120 0.000 1.300 254 G CA -0.519 44.511 45.100 -0.117 0.000 0.997 254 G HN 0.137 nan 8.290 nan 0.000 0.533 255 E N -0.090 120.055 120.200 -0.091 0.000 2.259 255 E HA 0.401 4.752 4.350 0.002 0.000 0.281 255 E C 0.116 176.689 176.600 -0.045 0.000 1.037 255 E CA -0.228 56.102 56.400 -0.118 0.000 0.854 255 E CB 0.314 29.931 29.700 -0.138 0.000 1.051 255 E HN 0.639 nan 8.360 nan 0.000 0.409 256 E N 3.367 123.528 120.200 -0.065 0.000 2.432 256 E HA 0.357 4.708 4.350 0.002 0.000 0.279 256 E C -1.167 175.417 176.600 -0.026 0.000 1.099 256 E CA -0.830 55.583 56.400 0.021 0.000 0.859 256 E CB 0.610 30.303 29.700 -0.012 0.000 1.402 256 E HN 0.352 nan 8.360 nan 0.000 0.451 257 I N 1.804 122.357 120.570 -0.028 0.000 2.406 257 I HA 0.469 4.640 4.170 0.002 0.000 0.290 257 I C -0.121 175.753 176.117 -0.404 0.000 0.999 257 I CA -1.006 60.165 61.300 -0.216 0.000 1.124 257 I CB 1.336 39.209 38.000 -0.210 0.000 1.289 257 I HN 0.483 nan 8.210 nan 0.000 0.441 258 I N 2.538 122.820 120.570 -0.480 0.000 2.863 258 I HA 0.645 4.816 4.170 0.002 0.000 0.311 258 I C -1.461 174.262 176.117 -0.658 0.000 1.026 258 I CA -0.834 60.233 61.300 -0.388 0.000 1.077 258 I CB 1.858 39.775 38.000 -0.138 0.000 1.262 258 I HN 0.345 nan 8.210 nan 0.000 0.461 259 Y N 1.830 122.119 120.300 -0.019 0.000 2.524 259 Y HA 0.867 5.418 4.550 0.002 0.000 0.347 259 Y C 0.071 175.950 175.900 -0.034 0.000 1.005 259 Y CA -0.740 57.339 58.100 -0.035 0.000 1.025 259 Y CB 2.085 40.521 38.460 -0.040 0.000 1.275 259 Y HN 0.927 nan 8.280 nan 0.000 0.460 260 A N 1.065 123.943 122.820 0.096 0.000 2.567 260 A HA 0.818 5.139 4.320 0.002 0.000 0.289 260 A C -1.745 175.816 177.584 -0.039 0.000 1.177 260 A CA -0.836 51.213 52.037 0.021 0.000 0.694 260 A CB 2.309 21.299 19.000 -0.015 0.000 1.292 260 A HN 0.716 nan 8.150 nan 0.000 0.425 261 E N 0.439 120.588 120.200 -0.085 0.000 2.274 261 E HA 0.524 4.875 4.350 0.002 0.000 0.269 261 E C -1.748 174.710 176.600 -0.237 0.000 0.891 261 E CA -0.441 55.877 56.400 -0.137 0.000 0.784 261 E CB 1.169 30.820 29.700 -0.081 0.000 1.225 261 E HN 0.571 nan 8.360 nan 0.000 0.412 262 L N 3.922 124.916 121.223 -0.382 0.000 2.283 262 L HA 0.352 4.693 4.340 0.002 0.000 0.287 262 L C 0.113 176.833 176.870 -0.250 0.000 1.073 262 L CA -0.521 53.940 54.840 -0.631 0.000 0.822 262 L CB 0.458 42.094 42.059 -0.704 0.000 1.186 262 L HN 0.451 nan 8.230 nan 0.000 0.436 263 D N 5.988 126.377 120.400 -0.018 0.000 2.198 263 D HA 0.230 4.871 4.640 0.002 0.000 0.245 263 D C -1.661 174.679 176.300 0.066 0.000 1.079 263 D CA -2.003 52.006 54.000 0.016 0.000 0.854 263 D CB 2.401 43.217 40.800 0.027 0.000 1.148 263 D HN 0.230 nan 8.370 nan 0.000 0.456 264 P HA -0.021 nan 4.420 nan 0.000 0.225 264 P C 0.708 177.995 177.300 -0.021 0.000 1.156 264 P CA 0.680 63.781 63.100 0.002 0.000 0.787 264 P CB 0.675 32.357 31.700 -0.029 0.000 0.802 265 E N -0.234 119.937 120.200 -0.048 0.000 2.152 265 E HA -0.055 4.296 4.350 0.002 0.000 0.192 265 E C 2.037 178.520 176.600 -0.194 0.000 0.983 265 E CA 0.565 56.909 56.400 -0.093 0.000 0.818 265 E CB -0.269 29.382 29.700 -0.082 0.000 0.758 265 E HN 0.035 nan 8.360 nan 0.000 0.467 266 V N 1.449 121.243 119.914 -0.200 0.000 2.270 266 V HA -0.261 3.860 4.120 0.002 0.000 0.245 266 V C 2.220 178.037 176.094 -0.462 0.000 1.043 266 V CA 1.513 63.552 62.300 -0.436 0.000 1.014 266 V CB -0.351 31.358 31.823 -0.189 0.000 0.645 266 V HN 0.264 nan 8.190 nan 0.000 0.447 267 I N -0.211 120.253 120.570 -0.177 0.000 2.127 267 I HA -0.270 3.901 4.170 0.002 0.000 0.241 267 I C 2.632 178.708 176.117 -0.067 0.000 1.075 267 I CA 1.745 62.990 61.300 -0.091 0.000 1.334 267 I CB -0.400 37.618 38.000 0.030 0.000 1.040 267 I HN 0.315 nan 8.210 nan 0.000 0.405 268 E N 0.642 120.798 120.200 -0.072 0.000 2.017 268 E HA -0.218 4.133 4.350 0.002 0.000 0.193 268 E C 2.330 178.894 176.600 -0.060 0.000 0.997 268 E CA 1.673 58.047 56.400 -0.043 0.000 0.804 268 E CB -0.374 29.304 29.700 -0.036 0.000 0.757 268 E HN 0.264 nan 8.360 nan 0.000 0.448 269 S N -0.902 114.698 115.700 -0.167 0.000 2.380 269 S HA -0.189 4.283 4.470 0.002 0.000 0.229 269 S C 1.732 176.366 174.600 0.056 0.000 1.043 269 S CA 1.490 59.597 58.200 -0.156 0.000 1.038 269 S CB -0.474 62.492 63.200 -0.390 0.000 0.872 269 S HN 0.404 nan 8.310 nan 0.000 0.456 270 F N 0.205 120.148 119.950 -0.011 0.000 2.743 270 F HA 0.255 4.782 4.527 0.001 0.000 0.297 270 F C 2.658 178.450 175.800 -0.013 0.000 1.131 270 F CA -0.299 57.691 58.000 -0.018 0.000 1.426 270 F CB 0.073 39.051 39.000 -0.038 0.000 1.116 270 F HN 0.064 nan 8.300 nan 0.000 0.583 271 R N 0.210 120.800 120.500 0.150 0.000 2.127 271 R HA -0.036 4.305 4.340 0.002 0.000 0.217 271 R C 2.048 178.393 176.300 0.076 0.000 1.074 271 R CA 0.520 56.675 56.100 0.092 0.000 0.991 271 R CB -0.159 30.177 30.300 0.061 0.000 0.895 271 R HN 0.319 nan 8.270 nan 0.000 0.450 272 Q N 0.539 120.384 119.800 0.075 0.000 2.046 272 Q HA -0.045 4.296 4.340 0.002 0.000 0.200 272 Q C 2.173 178.213 176.000 0.068 0.000 0.975 272 Q CA 1.543 57.382 55.803 0.059 0.000 0.836 272 Q CB -0.369 28.400 28.738 0.051 0.000 0.896 272 Q HN 0.229 nan 8.270 nan 0.000 0.428 273 A N 0.943 123.823 122.820 0.101 0.000 1.849 273 A HA -0.103 4.218 4.320 0.002 0.000 0.217 273 A C 1.346 178.961 177.584 0.051 0.000 1.202 273 A CA 1.512 53.599 52.037 0.084 0.000 0.629 273 A CB -0.436 18.635 19.000 0.118 0.000 0.834 273 A HN 0.190 nan 8.150 nan 0.000 0.447 274 V N 2.611 122.557 119.914 0.053 0.000 2.240 274 V HA 0.236 4.357 4.120 0.002 0.000 0.265 274 V C -2.395 173.722 176.094 0.039 0.000 1.073 274 V CA -1.795 60.524 62.300 0.032 0.000 0.857 274 V CB 0.513 32.343 31.823 0.013 0.000 1.114 274 V HN 0.379 nan 8.190 nan 0.000 0.469 275 P HA -0.026 nan 4.420 nan 0.000 0.264 275 P C 0.467 177.789 177.300 0.037 0.000 1.179 275 P CA 0.264 63.386 63.100 0.036 0.000 0.763 275 P CB 0.894 32.612 31.700 0.030 0.000 0.806 276 L N -0.165 121.081 121.223 0.037 0.000 2.783 276 L HA 0.332 4.673 4.340 0.002 0.000 0.236 276 L C 0.088 176.979 176.870 0.034 0.000 1.225 276 L CA -0.312 54.552 54.840 0.040 0.000 1.026 276 L CB -0.787 41.297 42.059 0.041 0.000 1.314 276 L HN 0.039 nan 8.230 nan 0.000 0.489 277 T N 1.189 115.760 114.554 0.029 0.000 2.875 277 T HA 0.342 4.693 4.350 0.002 0.000 0.307 277 T C 0.065 174.777 174.700 0.020 0.000 1.013 277 T CA -0.269 61.841 62.100 0.017 0.000 0.970 277 T CB 0.361 69.237 68.868 0.012 0.000 0.986 277 T HN 0.331 nan 8.240 nan 0.000 0.536 278 K N 2.229 122.638 120.400 0.014 0.000 2.110 278 K HA 0.310 4.632 4.320 0.002 0.000 0.263 278 K C 0.274 176.826 176.600 -0.080 0.000 0.975 278 K CA -0.785 55.517 56.287 0.025 0.000 0.895 278 K CB 1.427 33.976 32.500 0.081 0.000 1.060 278 K HN 0.431 nan 8.250 nan 0.000 0.448 279 Q N 2.691 122.437 119.800 -0.090 0.000 2.534 279 Q HA 0.007 4.348 4.340 0.002 0.000 0.223 279 Q C 0.564 176.186 176.000 -0.630 0.000 1.239 279 Q CA -0.089 55.592 55.803 -0.203 0.000 0.936 279 Q CB 0.244 28.946 28.738 -0.060 0.000 1.457 279 Q HN 0.395 nan 8.270 nan 0.000 0.547 280 R N 1.427 121.601 120.500 -0.542 0.000 2.371 280 R HA -0.140 4.201 4.340 0.002 0.000 0.226 280 R C 0.440 176.350 176.300 -0.650 0.000 1.132 280 R CA 0.716 56.409 56.100 -0.679 0.000 1.027 280 R CB -0.172 29.945 30.300 -0.305 0.000 0.848 280 R HN 0.236 nan 8.270 nan 0.000 0.479 281 R N 1.151 121.362 120.500 -0.481 0.000 4.154 281 R HA 0.129 4.471 4.340 0.002 0.000 0.186 281 R C -1.093 175.152 176.300 -0.092 0.000 1.750 281 R CA 0.002 55.970 56.100 -0.221 0.000 1.431 281 R CB -1.219 29.021 30.300 -0.100 0.000 1.383 281 R HN 0.264 nan 8.270 nan 0.000 0.788 282 F N 0.000 119.954 119.950 0.006 0.000 2.286 282 F HA 0.000 4.528 4.527 0.002 0.000 0.279 282 F CA 0.000 58.004 58.000 0.006 0.000 1.383 282 F CB 0.000 39.003 39.000 0.005 0.000 1.145 282 F HN 0.000 nan 8.300 nan 0.000 0.574