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 1ggg_1_B DATA FIRST_RESID 5 DATA SEQUENCE LVVATDTAFV PFEFKQGDLY VGFDVDLWAA IAKELKLDYE LKPMDFSGII DATA SEQUENCE PALQTKNVDL ALAGITITDE RKKAIDFSDG YYKSGLLVMV KANNNDVKSV DATA SEQUENCE KDLDGKVVAV KSGTGSVDYA KANIKTKDLR QFPNIDNAYM ELGTNRADAV DATA SEQUENCE LHDTPNILYF IKTAGNGQFK AVGDSLEAQQ YGIAFPKGSD ELRDKVNGAL DATA SEQUENCE KTLRENGTYN EIYKKWFGTE 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.941 176.870 0.118 0.000 1.165 5 L CA 0.000 54.919 54.840 0.132 0.000 0.813 5 L CB 0.000 42.171 42.059 0.186 0.000 0.961 6 V N 3.398 123.334 119.914 0.037 0.000 2.364 6 V HA 0.411 4.531 4.120 -0.000 0.000 0.272 6 V C -0.068 175.978 176.094 -0.081 0.000 1.036 6 V CA -0.516 61.786 62.300 0.003 0.000 0.880 6 V CB 1.582 33.392 31.823 -0.021 0.000 0.991 6 V HN 0.402 nan 8.190 nan 0.000 0.460 7 V N 4.627 124.481 119.914 -0.099 0.000 2.378 7 V HA 0.775 4.895 4.120 -0.000 0.000 0.288 7 V C 0.413 176.371 176.094 -0.225 0.000 1.016 7 V CA -0.480 61.652 62.300 -0.280 0.000 0.840 7 V CB 1.448 32.986 31.823 -0.475 0.000 0.994 7 V HN 0.960 nan 8.190 nan 0.000 0.431 8 A N 4.150 126.821 122.820 -0.248 0.000 2.294 8 A HA 0.996 5.316 4.320 -0.000 0.000 0.330 8 A C 0.208 177.684 177.584 -0.180 0.000 1.133 8 A CA -0.362 51.560 52.037 -0.191 0.000 0.836 8 A CB 1.290 20.185 19.000 -0.175 0.000 1.190 8 A HN 0.896 nan 8.150 nan 0.000 0.492 9 T N -0.934 113.547 114.554 -0.122 0.000 2.841 9 T HA 0.453 4.803 4.350 -0.000 0.000 0.296 9 T C -0.729 173.982 174.700 0.019 0.000 1.166 9 T CA -0.799 61.277 62.100 -0.040 0.000 1.007 9 T CB 1.101 69.965 68.868 -0.007 0.000 1.253 9 T HN 0.589 nan 8.240 nan 0.000 0.511 10 D N 0.287 120.761 120.400 0.123 0.000 2.390 10 D HA 0.091 4.731 4.640 -0.000 0.000 0.236 10 D C 1.017 177.441 176.300 0.207 0.000 1.189 10 D CA 0.356 54.464 54.000 0.181 0.000 0.887 10 D CB 1.195 42.139 40.800 0.240 0.000 1.198 10 D HN 0.581 nan 8.370 nan 0.000 0.444 11 T N 0.669 115.344 114.554 0.201 0.000 2.985 11 T HA 0.243 4.592 4.350 -0.000 0.000 0.266 11 T C 0.293 175.179 174.700 0.309 0.000 1.076 11 T CA 0.754 63.010 62.100 0.261 0.000 1.135 11 T CB 0.220 69.194 68.868 0.177 0.000 0.890 11 T HN 0.527 nan 8.240 nan 0.000 0.480 12 A N 1.095 124.068 122.820 0.254 0.000 2.513 12 A HA 0.584 4.904 4.320 -0.000 0.000 0.285 12 A C -1.784 175.977 177.584 0.294 0.000 1.047 12 A CA -0.632 51.558 52.037 0.255 0.000 0.864 12 A CB 0.716 19.818 19.000 0.170 0.000 1.373 12 A HN 0.154 nan 8.150 nan 0.000 0.403 13 F N 4.045 124.065 119.950 0.116 0.000 2.959 13 F HA 0.481 5.009 4.527 0.000 0.000 0.379 13 F C -1.001 174.850 175.800 0.085 0.000 1.215 13 F CA -1.150 56.898 58.000 0.080 0.000 1.190 13 F CB 1.159 40.207 39.000 0.079 0.000 1.574 13 F HN 0.349 nan 8.300 nan 0.000 0.575 14 V N 7.368 127.186 119.914 -0.160 0.000 2.614 14 V HA 0.323 4.442 4.120 -0.000 0.000 0.291 14 V C -1.576 174.129 176.094 -0.648 0.000 1.049 14 V CA -0.846 61.093 62.300 -0.601 0.000 1.038 14 V CB 1.049 32.428 31.823 -0.740 0.000 0.980 14 V HN 0.573 nan 8.190 nan 0.000 0.481 15 P HA 0.275 nan 4.420 nan 0.000 0.257 15 P C 0.524 177.335 177.300 -0.816 0.000 1.737 15 P CA -0.096 62.437 63.100 -0.945 0.000 1.130 15 P CB 0.158 31.035 31.700 -1.372 0.000 1.572 16 F N 1.366 121.016 119.950 -0.499 0.000 2.219 16 F HA 0.080 4.607 4.527 -0.000 0.000 0.294 16 F C 1.412 177.133 175.800 -0.131 0.000 1.086 16 F CA 0.914 58.722 58.000 -0.320 0.000 1.330 16 F CB 0.186 38.983 39.000 -0.337 0.000 1.047 16 F HN 0.004 nan 8.300 nan 0.000 0.495 17 E N 0.179 120.512 120.200 0.222 0.000 2.378 17 E HA 0.434 4.784 4.350 -0.000 0.000 0.283 17 E C -1.329 175.557 176.600 0.476 0.000 0.979 17 E CA -0.765 55.795 56.400 0.266 0.000 0.795 17 E CB 1.751 31.633 29.700 0.303 0.000 1.221 17 E HN 0.065 nan 8.360 nan 0.000 0.428 18 F N -1.293 118.620 119.950 -0.062 0.000 2.842 18 F HA 0.544 5.070 4.527 -0.001 0.000 0.319 18 F C -1.634 173.857 175.800 -0.515 0.000 1.159 18 F CA -1.229 56.632 58.000 -0.231 0.000 0.902 18 F CB 1.105 40.028 39.000 -0.129 0.000 1.311 18 F HN 0.355 nan 8.300 nan 0.000 0.453 19 K N 1.198 121.348 120.400 -0.416 0.000 2.234 19 K HA 0.437 4.756 4.320 -0.000 0.000 0.277 19 K C -1.205 175.251 176.600 -0.240 0.000 1.038 19 K CA -0.537 55.390 56.287 -0.599 0.000 0.888 19 K CB 1.313 33.536 32.500 -0.461 0.000 1.091 19 K HN 0.750 nan 8.250 nan 0.000 0.467 20 Q N 3.467 123.123 119.800 -0.239 0.000 2.571 20 Q HA 0.290 4.629 4.340 -0.000 0.000 0.243 20 Q C 0.156 176.123 176.000 -0.056 0.000 1.055 20 Q CA 0.527 56.262 55.803 -0.113 0.000 0.815 20 Q CB 0.966 29.616 28.738 -0.147 0.000 1.151 20 Q HN 0.938 nan 8.270 nan 0.000 0.519 21 G N 3.167 111.951 108.800 -0.026 0.000 2.609 21 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.288 21 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.288 21 G C 0.430 175.326 174.900 -0.006 0.000 1.211 21 G CA 0.313 45.409 45.100 -0.007 0.000 0.963 21 G HN 0.569 nan 8.290 nan 0.000 0.541 22 D N 0.620 121.024 120.400 0.007 0.000 2.433 22 D HA 0.380 5.020 4.640 -0.000 0.000 0.211 22 D C 1.316 177.652 176.300 0.060 0.000 1.114 22 D CA 0.695 54.713 54.000 0.031 0.000 0.837 22 D CB 0.111 40.929 40.800 0.029 0.000 0.984 22 D HN 0.721 nan 8.370 nan 0.000 0.505 23 L N -3.311 117.940 121.223 0.046 0.000 2.343 23 L HA 0.669 5.009 4.340 -0.000 0.000 0.264 23 L C -0.897 176.042 176.870 0.116 0.000 1.050 23 L CA -0.959 53.947 54.840 0.109 0.000 0.956 23 L CB 0.710 42.811 42.059 0.069 0.000 1.576 23 L HN -0.323 nan 8.230 nan 0.000 0.521 24 Y N -0.112 120.164 120.300 -0.041 0.000 2.468 24 Y HA 0.739 5.288 4.550 -0.001 0.000 0.342 24 Y C 0.070 175.884 175.900 -0.144 0.000 1.021 24 Y CA -0.523 57.523 58.100 -0.089 0.000 1.079 24 Y CB 2.222 40.660 38.460 -0.038 0.000 1.226 24 Y HN 0.545 nan 8.280 nan 0.000 0.460 25 V N -0.461 119.307 119.914 -0.244 0.000 3.181 25 V HA 1.107 5.226 4.120 -0.000 0.000 0.308 25 V C -0.352 175.416 176.094 -0.543 0.000 1.214 25 V CA -0.310 61.820 62.300 -0.285 0.000 1.053 25 V CB 1.628 33.308 31.823 -0.239 0.000 1.069 25 V HN 1.262 nan 8.190 nan 0.000 0.441 26 G N 0.047 108.478 108.800 -0.614 0.000 2.369 26 G HA2 0.159 4.119 3.960 -0.000 0.000 0.295 26 G HA3 0.159 4.119 3.960 -0.000 0.000 0.295 26 G C -0.572 173.659 174.900 -1.114 0.000 1.298 26 G CA 0.019 44.362 45.100 -1.262 0.000 0.940 26 G HN 1.535 nan 8.290 nan 0.000 0.536 27 F N 0.530 119.636 119.950 -1.407 0.000 2.102 27 F HA 0.028 4.554 4.527 -0.001 0.000 0.298 27 F C 2.275 177.969 175.800 -0.177 0.000 1.105 27 F CA 2.667 60.207 58.000 -0.766 0.000 1.239 27 F CB 0.078 38.656 39.000 -0.703 0.000 0.991 27 F HN 0.407 nan 8.300 nan 0.000 0.474 28 D N -0.073 120.382 120.400 0.091 0.000 2.097 28 D HA -0.154 4.485 4.640 -0.000 0.000 0.195 28 D C 2.519 178.829 176.300 0.016 0.000 0.989 28 D CA 1.633 55.715 54.000 0.137 0.000 0.827 28 D CB -0.537 40.429 40.800 0.277 0.000 0.966 28 D HN 0.212 nan 8.370 nan 0.000 0.456 29 V N 1.409 121.322 119.914 -0.002 0.000 2.407 29 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 29 V C 1.786 177.904 176.094 0.040 0.000 1.055 29 V CA 1.667 63.999 62.300 0.054 0.000 1.049 29 V CB -0.326 31.523 31.823 0.042 0.000 0.662 29 V HN 0.070 nan 8.190 nan 0.000 0.455 30 D N -0.384 119.989 120.400 -0.043 0.000 2.162 30 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 30 D C 1.903 178.141 176.300 -0.104 0.000 0.967 30 D CA 0.835 54.818 54.000 -0.028 0.000 0.840 30 D CB -0.169 40.661 40.800 0.050 0.000 0.972 30 D HN 0.367 nan 8.370 nan 0.000 0.482 31 L N 0.166 121.258 121.223 -0.218 0.000 2.093 31 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 31 L C 2.008 178.805 176.870 -0.122 0.000 1.085 31 L CA 1.403 56.112 54.840 -0.218 0.000 0.755 31 L CB -0.417 41.424 42.059 -0.363 0.000 0.904 31 L HN 0.199 nan 8.230 nan 0.000 0.435 32 W N 0.300 121.479 121.300 -0.201 0.000 2.409 32 W HA -0.155 4.505 4.660 0.001 0.000 0.299 32 W C 2.177 178.601 176.519 -0.157 0.000 1.203 32 W CA 1.518 58.739 57.345 -0.208 0.000 1.298 32 W CB -0.196 29.104 29.460 -0.266 0.000 1.127 32 W HN 0.337 nan 8.180 nan 0.000 0.528 33 A N 1.439 124.080 122.820 -0.298 0.000 1.917 33 A HA -0.204 4.115 4.320 -0.000 0.000 0.219 33 A C 2.164 179.594 177.584 -0.256 0.000 1.182 33 A CA 3.073 54.991 52.037 -0.198 0.000 0.633 33 A CB -1.374 17.639 19.000 0.023 0.000 0.819 33 A HN 0.361 nan 8.150 nan 0.000 0.448 34 A N -0.383 122.311 122.820 -0.210 0.000 1.898 34 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 34 A C 2.104 179.548 177.584 -0.234 0.000 1.181 34 A CA 1.489 53.429 52.037 -0.162 0.000 0.620 34 A CB -0.589 18.358 19.000 -0.089 0.000 0.819 34 A HN 0.497 nan 8.150 nan 0.000 0.442 35 I N -0.154 120.202 120.570 -0.356 0.000 2.361 35 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 35 I C 2.826 178.621 176.117 -0.537 0.000 1.133 35 I CA 0.971 62.034 61.300 -0.394 0.000 1.413 35 I CB -0.170 37.600 38.000 -0.382 0.000 1.073 35 I HN 0.348 nan 8.210 nan 0.000 0.424 36 A N 0.415 122.746 122.820 -0.815 0.000 1.968 36 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 36 A C 2.291 179.748 177.584 -0.210 0.000 1.169 36 A CA 1.297 52.993 52.037 -0.567 0.000 0.638 36 A CB -0.321 18.331 19.000 -0.582 0.000 0.812 36 A HN 0.287 nan 8.150 nan 0.000 0.446 37 K N -0.390 119.903 120.400 -0.177 0.000 2.097 37 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 37 K C 1.940 178.497 176.600 -0.073 0.000 1.050 37 K CA 1.243 57.477 56.287 -0.088 0.000 0.938 37 K CB -0.057 32.401 32.500 -0.070 0.000 0.718 37 K HN 0.349 nan 8.250 nan 0.000 0.442 38 E N 0.723 120.867 120.200 -0.093 0.000 2.051 38 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 38 E C 1.840 178.414 176.600 -0.043 0.000 0.991 38 E CA 1.208 57.574 56.400 -0.058 0.000 0.799 38 E CB 0.023 29.689 29.700 -0.057 0.000 0.748 38 E HN 0.313 nan 8.360 nan 0.000 0.449 39 L N 0.249 121.437 121.223 -0.058 0.000 2.585 39 L HA 0.121 4.460 4.340 -0.000 0.000 0.226 39 L C 0.129 176.993 176.870 -0.010 0.000 1.113 39 L CA -0.084 54.740 54.840 -0.026 0.000 0.876 39 L CB 0.008 42.056 42.059 -0.019 0.000 1.072 39 L HN -0.101 nan 8.230 nan 0.000 0.468 40 K N 1.288 121.677 120.400 -0.020 0.000 3.619 40 K HA -0.161 4.158 4.320 -0.000 0.000 0.275 40 K C -0.902 175.719 176.600 0.034 0.000 0.993 40 K CA 0.347 56.636 56.287 0.004 0.000 0.787 40 K CB -1.333 31.170 32.500 0.006 0.000 1.431 40 K HN 0.063 nan 8.250 nan 0.000 0.451 41 L N 1.415 122.672 121.223 0.058 0.000 2.331 41 L HA 0.404 4.744 4.340 -0.000 0.000 0.275 41 L C 0.604 177.590 176.870 0.193 0.000 1.022 41 L CA -0.176 54.743 54.840 0.133 0.000 0.812 41 L CB 1.371 43.541 42.059 0.184 0.000 1.257 41 L HN 0.124 nan 8.230 nan 0.000 0.435 42 D N 1.736 122.243 120.400 0.178 0.000 2.175 42 D HA 0.535 5.175 4.640 -0.000 0.000 0.248 42 D C -0.823 175.646 176.300 0.283 0.000 1.047 42 D CA 0.297 54.387 54.000 0.150 0.000 0.883 42 D CB 1.634 42.474 40.800 0.067 0.000 1.180 42 D HN 0.417 nan 8.370 nan 0.000 0.438 43 Y N -1.799 118.565 120.300 0.108 0.000 2.609 43 Y HA 0.558 5.107 4.550 -0.001 0.000 0.336 43 Y C -1.115 174.834 175.900 0.082 0.000 1.129 43 Y CA -1.299 56.879 58.100 0.130 0.000 1.040 43 Y CB 1.284 39.907 38.460 0.273 0.000 1.310 43 Y HN 0.199 nan 8.280 nan 0.000 0.460 44 E N 2.496 122.827 120.200 0.218 0.000 2.199 44 E HA 0.510 4.860 4.350 -0.000 0.000 0.269 44 E C -1.759 174.941 176.600 0.167 0.000 0.899 44 E CA -0.802 55.654 56.400 0.095 0.000 0.772 44 E CB 1.517 31.238 29.700 0.035 0.000 1.155 44 E HN 0.809 nan 8.360 nan 0.000 0.408 45 L N 4.117 125.411 121.223 0.117 0.000 2.357 45 L HA 0.473 4.812 4.340 -0.000 0.000 0.273 45 L C -0.499 176.337 176.870 -0.058 0.000 1.080 45 L CA -0.422 54.452 54.840 0.056 0.000 0.803 45 L CB 1.188 43.280 42.059 0.054 0.000 1.174 45 L HN 0.661 nan 8.230 nan 0.000 0.443 46 K N 5.208 125.538 120.400 -0.117 0.000 2.832 46 K HA 0.337 4.656 4.320 -0.000 0.000 0.243 46 K C -2.644 173.859 176.600 -0.162 0.000 1.117 46 K CA -1.188 55.023 56.287 -0.127 0.000 1.068 46 K CB 1.466 33.914 32.500 -0.087 0.000 1.286 46 K HN 0.226 nan 8.250 nan 0.000 0.553 47 P HA 0.105 nan 4.420 nan 0.000 0.271 47 P C -0.640 176.613 177.300 -0.077 0.000 1.216 47 P CA 0.006 62.990 63.100 -0.194 0.000 0.776 47 P CB 0.713 32.209 31.700 -0.341 0.000 0.881 48 M N -0.539 119.040 119.600 -0.036 0.000 2.644 48 M HA 0.458 4.938 4.480 -0.000 0.000 0.273 48 M C -0.730 175.580 176.300 0.017 0.000 1.253 48 M CA -1.073 54.217 55.300 -0.017 0.000 0.852 48 M CB 1.653 34.221 32.600 -0.052 0.000 1.708 48 M HN 0.042 nan 8.290 nan 0.000 0.471 49 D N 0.965 121.379 120.400 0.022 0.000 2.455 49 D HA 0.047 4.687 4.640 -0.000 0.000 0.241 49 D C 0.223 176.557 176.300 0.057 0.000 1.138 49 D CA 0.421 54.454 54.000 0.055 0.000 0.877 49 D CB 0.870 41.693 40.800 0.039 0.000 1.187 49 D HN 0.651 nan 8.370 nan 0.000 0.451 50 F N 2.948 122.867 119.950 -0.052 0.000 2.091 50 F HA -0.241 4.285 4.527 -0.001 0.000 0.299 50 F C 2.304 178.059 175.800 -0.076 0.000 1.103 50 F CA 1.491 59.442 58.000 -0.081 0.000 1.228 50 F CB -0.069 38.861 39.000 -0.118 0.000 0.984 50 F HN 0.261 nan 8.300 nan 0.000 0.477 51 S N -0.315 115.416 115.700 0.052 0.000 2.607 51 S HA 0.098 4.567 4.470 -0.000 0.000 0.224 51 S C 1.708 176.233 174.600 -0.125 0.000 0.969 51 S CA 0.558 58.733 58.200 -0.042 0.000 0.927 51 S CB -0.524 62.728 63.200 0.086 0.000 0.772 51 S HN 0.563 nan 8.310 nan 0.000 0.533 52 G N 0.221 108.938 108.800 -0.138 0.000 3.088 52 G HA2 0.193 4.153 3.960 -0.000 0.000 0.217 52 G HA3 0.193 4.153 3.960 -0.000 0.000 0.217 52 G C 1.007 175.795 174.900 -0.186 0.000 1.159 52 G CA -0.151 44.872 45.100 -0.128 0.000 0.760 52 G HN 0.458 nan 8.290 nan 0.000 0.550 53 I N 0.261 120.650 120.570 -0.301 0.000 2.296 53 I HA 0.028 4.197 4.170 -0.000 0.000 0.242 53 I C 2.481 178.423 176.117 -0.292 0.000 1.087 53 I CA 0.614 61.720 61.300 -0.324 0.000 1.393 53 I CB -0.063 37.666 38.000 -0.452 0.000 1.093 53 I HN 0.068 nan 8.210 nan 0.000 0.421 54 I N 1.099 121.472 120.570 -0.327 0.000 2.226 54 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 54 I C -0.434 175.582 176.117 -0.169 0.000 1.100 54 I CA 1.528 62.684 61.300 -0.240 0.000 1.374 54 I CB -1.740 36.132 38.000 -0.212 0.000 1.057 54 I HN 0.129 nan 8.210 nan 0.000 0.413 55 P HA -0.232 nan 4.420 nan 0.000 0.216 55 P C 1.388 178.626 177.300 -0.103 0.000 1.154 55 P CA 2.100 65.136 63.100 -0.106 0.000 0.865 55 P CB 0.003 31.647 31.700 -0.093 0.000 0.789 56 A N -1.625 121.123 122.820 -0.120 0.000 2.021 56 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 56 A C 2.006 179.523 177.584 -0.111 0.000 1.163 56 A CA 0.812 52.785 52.037 -0.106 0.000 0.676 56 A CB -1.311 17.622 19.000 -0.113 0.000 0.818 56 A HN 0.049 nan 8.150 nan 0.000 0.453 57 L N 0.052 121.192 121.223 -0.139 0.000 2.017 57 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 57 L C 2.480 179.290 176.870 -0.100 0.000 1.073 57 L CA 1.970 56.728 54.840 -0.137 0.000 0.745 57 L CB -1.271 40.679 42.059 -0.182 0.000 0.894 57 L HN 0.494 nan 8.230 nan 0.000 0.432 58 Q N -1.443 118.300 119.800 -0.095 0.000 2.230 58 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 58 Q C 1.623 177.591 176.000 -0.054 0.000 0.963 58 Q CA 1.638 57.398 55.803 -0.071 0.000 0.866 58 Q CB 0.032 28.729 28.738 -0.068 0.000 0.931 58 Q HN 0.645 nan 8.270 nan 0.000 0.452 59 T N -2.481 112.040 114.554 -0.056 0.000 3.129 59 T HA 0.148 4.498 4.350 -0.000 0.000 0.251 59 T C 0.350 175.026 174.700 -0.040 0.000 1.117 59 T CA -0.176 61.898 62.100 -0.044 0.000 1.034 59 T CB 0.084 68.926 68.868 -0.044 0.000 0.968 59 T HN 0.119 nan 8.240 nan 0.000 0.526 60 K N 0.752 121.124 120.400 -0.045 0.000 3.077 60 K HA -0.208 4.112 4.320 -0.000 0.000 0.264 60 K C 0.432 177.008 176.600 -0.041 0.000 1.008 60 K CA 0.513 56.776 56.287 -0.040 0.000 0.740 60 K CB -1.604 30.881 32.500 -0.026 0.000 1.273 60 K HN 0.389 nan 8.250 nan 0.000 0.477 61 N N -0.078 118.591 118.700 -0.052 0.000 2.467 61 N HA 0.045 4.785 4.740 -0.000 0.000 0.184 61 N C -0.585 174.890 175.510 -0.059 0.000 1.106 61 N CA 0.365 53.384 53.050 -0.051 0.000 0.892 61 N CB 0.645 39.098 38.487 -0.057 0.000 0.969 61 N HN 0.114 nan 8.380 nan 0.000 0.454 62 V N -0.492 119.379 119.914 -0.070 0.000 3.000 62 V HA 0.138 4.258 4.120 -0.000 0.000 0.300 62 V C -0.723 175.319 176.094 -0.088 0.000 1.251 62 V CA -0.770 61.477 62.300 -0.089 0.000 0.972 62 V CB 2.154 33.904 31.823 -0.121 0.000 1.065 62 V HN 0.008 nan 8.190 nan 0.000 0.431 63 D N 2.653 123.001 120.400 -0.086 0.000 2.301 63 D HA 0.198 4.838 4.640 -0.000 0.000 0.206 63 D C 0.144 176.397 176.300 -0.077 0.000 0.979 63 D CA 1.128 55.097 54.000 -0.052 0.000 0.874 63 D CB 0.893 41.684 40.800 -0.015 0.000 0.968 63 D HN 0.487 nan 8.370 nan 0.000 0.510 64 L N -3.263 117.824 121.223 -0.226 0.000 2.838 64 L HA 0.793 5.133 4.340 -0.000 0.000 0.266 64 L C -1.965 174.615 176.870 -0.484 0.000 1.040 64 L CA -1.178 53.402 54.840 -0.434 0.000 0.906 64 L CB 2.242 43.960 42.059 -0.569 0.000 1.501 64 L HN -0.237 nan 8.230 nan 0.000 0.407 65 A N 1.356 123.848 122.820 -0.546 0.000 2.520 65 A HA 0.902 5.222 4.320 -0.000 0.000 0.298 65 A C -1.802 175.573 177.584 -0.348 0.000 1.051 65 A CA -0.421 51.370 52.037 -0.411 0.000 0.690 65 A CB 1.822 20.635 19.000 -0.312 0.000 1.281 65 A HN 0.646 nan 8.150 nan 0.000 0.402 66 L N 1.141 122.215 121.223 -0.248 0.000 2.381 66 L HA 0.774 5.114 4.340 -0.000 0.000 0.274 66 L C 0.430 177.313 176.870 0.022 0.000 0.988 66 L CA 0.512 55.306 54.840 -0.077 0.000 0.824 66 L CB 2.202 44.205 42.059 -0.093 0.000 1.263 66 L HN 1.181 nan 8.230 nan 0.000 0.410 67 A N 2.534 125.412 122.820 0.098 0.000 2.869 67 A HA 0.533 4.853 4.320 -0.000 0.000 0.197 67 A C 0.670 178.288 177.584 0.057 0.000 0.953 67 A CA 0.064 52.191 52.037 0.150 0.000 1.218 67 A CB -0.263 18.835 19.000 0.163 0.000 1.249 67 A HN 1.063 nan 8.150 nan 0.000 0.512 68 G N 0.523 109.277 108.800 -0.076 0.000 2.350 68 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.298 68 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.298 68 G C -0.078 174.294 174.900 -0.880 0.000 1.037 68 G CA 0.609 45.270 45.100 -0.732 0.000 1.074 68 G HN 0.839 nan 8.290 nan 0.000 0.511 69 I N 1.433 121.772 120.570 -0.384 0.000 2.297 69 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 69 I C 0.988 177.039 176.117 -0.110 0.000 1.033 69 I CA -0.496 60.752 61.300 -0.087 0.000 1.253 69 I CB 1.027 39.159 38.000 0.220 0.000 1.396 69 I HN 0.098 nan 8.210 nan 0.000 0.476 70 T N 7.221 121.699 114.554 -0.126 0.000 2.916 70 T HA 0.258 4.608 4.350 -0.000 0.000 0.303 70 T C 0.409 174.998 174.700 -0.187 0.000 1.025 70 T CA -0.067 62.013 62.100 -0.033 0.000 1.142 70 T CB 0.354 69.229 68.868 0.012 0.000 0.947 70 T HN 0.290 nan 8.240 nan 0.000 0.544 71 I N 4.512 124.853 120.570 -0.382 0.000 2.347 71 I HA 0.188 4.358 4.170 -0.000 0.000 0.294 71 I C 1.086 177.035 176.117 -0.281 0.000 1.090 71 I CA -0.262 60.596 61.300 -0.737 0.000 1.314 71 I CB -0.058 37.527 38.000 -0.691 0.000 1.423 71 I HN 0.687 nan 8.210 nan 0.000 0.503 72 T N 0.134 114.609 114.554 -0.131 0.000 2.908 72 T HA 0.305 4.655 4.350 -0.000 0.000 0.290 72 T C 0.565 175.296 174.700 0.051 0.000 1.034 72 T CA -0.879 61.212 62.100 -0.015 0.000 1.010 72 T CB 2.288 71.170 68.868 0.022 0.000 1.068 72 T HN 0.368 nan 8.240 nan 0.000 0.481 73 D N 1.032 121.457 120.400 0.042 0.000 2.144 73 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 73 D C 1.695 178.038 176.300 0.072 0.000 0.978 73 D CA 1.179 55.215 54.000 0.060 0.000 0.833 73 D CB -0.002 40.822 40.800 0.038 0.000 0.961 73 D HN 0.740 nan 8.370 nan 0.000 0.470 74 E N 0.561 120.797 120.200 0.061 0.000 2.130 74 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 74 E C 2.100 178.749 176.600 0.081 0.000 0.998 74 E CA 0.940 57.375 56.400 0.058 0.000 0.806 74 E CB -0.051 29.678 29.700 0.048 0.000 0.738 74 E HN 0.171 nan 8.360 nan 0.000 0.459 75 R N 0.161 120.739 120.500 0.130 0.000 2.127 75 R HA 0.106 4.446 4.340 -0.000 0.000 0.217 75 R C 1.884 178.298 176.300 0.191 0.000 1.074 75 R CA 0.631 56.842 56.100 0.184 0.000 0.991 75 R CB 0.158 30.659 30.300 0.334 0.000 0.895 75 R HN 0.005 nan 8.270 nan 0.000 0.450 76 K N 0.626 121.166 120.400 0.234 0.000 2.211 76 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 76 K C 1.700 178.354 176.600 0.090 0.000 1.047 76 K CA 1.165 57.568 56.287 0.193 0.000 0.935 76 K CB -0.002 32.609 32.500 0.187 0.000 0.728 76 K HN 0.168 nan 8.250 nan 0.000 0.452 77 K N 0.411 120.853 120.400 0.070 0.000 2.044 77 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 77 K C 2.178 178.788 176.600 0.017 0.000 1.049 77 K CA 1.665 57.975 56.287 0.038 0.000 0.927 77 K CB -0.105 32.414 32.500 0.032 0.000 0.713 77 K HN 0.151 nan 8.250 nan 0.000 0.443 78 A N 1.079 123.903 122.820 0.008 0.000 1.924 78 A HA 0.148 4.468 4.320 -0.000 0.000 0.211 78 A C 1.335 178.885 177.584 -0.057 0.000 1.198 78 A CA 0.355 52.377 52.037 -0.024 0.000 0.657 78 A CB -0.080 18.902 19.000 -0.031 0.000 0.852 78 A HN 0.358 nan 8.150 nan 0.000 0.454 79 I N -4.542 115.974 120.570 -0.090 0.000 3.445 79 I HA 0.676 4.845 4.170 -0.000 0.000 0.303 79 I C -1.719 174.298 176.117 -0.166 0.000 1.129 79 I CA -1.105 60.094 61.300 -0.168 0.000 0.989 79 I CB 1.689 39.497 38.000 -0.319 0.000 1.314 79 I HN -0.169 nan 8.210 nan 0.000 0.488 80 D N 0.437 120.726 120.400 -0.186 0.000 2.433 80 D HA 0.638 5.277 4.640 -0.000 0.000 0.236 80 D C -1.642 174.605 176.300 -0.088 0.000 1.026 80 D CA 0.036 54.007 54.000 -0.049 0.000 0.884 80 D CB 2.386 43.217 40.800 0.051 0.000 1.384 80 D HN 0.332 nan 8.370 nan 0.000 0.477 81 F N 0.385 120.462 119.950 0.212 0.000 2.565 81 F HA 0.284 4.811 4.527 -0.000 0.000 0.313 81 F C 0.986 176.963 175.800 0.295 0.000 1.091 81 F CA -0.741 57.403 58.000 0.239 0.000 0.915 81 F CB 1.726 40.818 39.000 0.153 0.000 1.208 81 F HN 0.172 nan 8.300 nan 0.000 0.453 82 S N 0.422 116.499 115.700 0.628 0.000 2.640 82 S HA 0.103 4.573 4.470 -0.000 0.000 0.262 82 S C 0.679 175.495 174.600 0.361 0.000 1.232 82 S CA -0.388 58.107 58.200 0.491 0.000 0.988 82 S CB 0.447 63.994 63.200 0.578 0.000 1.034 82 S HN 0.606 nan 8.310 nan 0.000 0.569 83 D N 0.800 121.367 120.400 0.279 0.000 2.403 83 D HA 0.223 4.862 4.640 -0.000 0.000 0.227 83 D C 0.968 177.397 176.300 0.215 0.000 0.995 83 D CA 1.387 55.509 54.000 0.204 0.000 0.928 83 D CB -0.923 39.969 40.800 0.154 0.000 0.887 83 D HN 1.017 nan 8.370 nan 0.000 0.529 84 G N 0.797 109.788 108.800 0.318 0.000 3.137 84 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.686 84 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.686 84 G C -0.045 175.033 174.900 0.297 0.000 0.988 84 G CA -0.066 45.197 45.100 0.270 0.000 0.789 84 G HN 0.344 nan 8.290 nan 0.000 0.544 85 Y N 0.108 120.595 120.300 0.311 0.000 2.728 85 Y HA 0.660 5.210 4.550 -0.001 0.000 0.256 85 Y C -0.094 176.186 175.900 0.633 0.000 1.112 85 Y CA -1.295 57.058 58.100 0.422 0.000 1.240 85 Y CB 0.114 38.877 38.460 0.507 0.000 1.337 85 Y HN 1.035 nan 8.280 nan 0.000 0.559 86 Y N 2.197 122.417 120.300 -0.134 0.000 2.313 86 Y HA 0.335 4.884 4.550 -0.000 0.000 0.320 86 Y C -1.101 174.612 175.900 -0.311 0.000 1.171 86 Y CA -1.838 56.196 58.100 -0.112 0.000 1.093 86 Y CB 1.220 39.530 38.460 -0.250 0.000 1.224 86 Y HN 0.067 nan 8.280 nan 0.000 0.421 87 K N 4.965 124.974 120.400 -0.651 0.000 2.285 87 K HA 0.499 4.819 4.320 -0.000 0.000 0.286 87 K C -0.900 175.338 176.600 -0.602 0.000 1.072 87 K CA 0.179 56.174 56.287 -0.487 0.000 0.913 87 K CB 1.108 33.414 32.500 -0.323 0.000 1.067 87 K HN 0.659 nan 8.250 nan 0.000 0.479 88 S N 2.251 117.712 115.700 -0.400 0.000 2.759 88 S HA 0.933 5.403 4.470 -0.000 0.000 0.310 88 S C -0.507 173.997 174.600 -0.160 0.000 1.123 88 S CA 0.210 58.255 58.200 -0.259 0.000 0.959 88 S CB 1.472 64.500 63.200 -0.287 0.000 1.172 88 S HN 1.048 nan 8.310 nan 0.000 0.539 89 G N 0.284 109.021 108.800 -0.106 0.000 2.325 89 G HA2 0.233 4.192 3.960 -0.000 0.000 0.285 89 G HA3 0.233 4.192 3.960 -0.000 0.000 0.285 89 G C -2.323 172.510 174.900 -0.112 0.000 1.303 89 G CA -0.808 44.228 45.100 -0.107 0.000 0.970 89 G HN 0.671 nan 8.290 nan 0.000 0.490 90 L N 0.075 121.205 121.223 -0.154 0.000 2.399 90 L HA 0.854 5.193 4.340 -0.000 0.000 0.265 90 L C 0.454 177.248 176.870 -0.126 0.000 1.089 90 L CA -0.609 54.139 54.840 -0.154 0.000 0.802 90 L CB 1.365 43.261 42.059 -0.271 0.000 1.180 90 L HN 0.602 nan 8.230 nan 0.000 0.454 91 L N 1.583 122.766 121.223 -0.066 0.000 2.455 91 L HA 0.477 4.817 4.340 -0.000 0.000 0.264 91 L C -1.037 175.835 176.870 0.004 0.000 0.968 91 L CA -0.765 54.056 54.840 -0.032 0.000 0.827 91 L CB 2.498 44.554 42.059 -0.004 0.000 1.317 91 L HN 0.170 nan 8.230 nan 0.000 0.407 92 V N 4.014 123.933 119.914 0.008 0.000 2.530 92 V HA 0.313 4.432 4.120 -0.000 0.000 0.282 92 V C 0.182 176.302 176.094 0.043 0.000 1.048 92 V CA -0.117 62.202 62.300 0.032 0.000 0.997 92 V CB 1.510 33.355 31.823 0.036 0.000 0.987 92 V HN 0.744 nan 8.190 nan 0.000 0.477 93 M N 7.770 127.398 119.600 0.046 0.000 2.190 93 M HA 0.714 5.194 4.480 -0.000 0.000 0.312 93 M C -0.868 175.467 176.300 0.058 0.000 0.990 93 M CA -0.427 54.901 55.300 0.047 0.000 0.927 93 M CB 1.560 34.162 32.600 0.004 0.000 1.571 93 M HN 0.560 nan 8.290 nan 0.000 0.427 94 V N 1.469 121.446 119.914 0.105 0.000 3.166 94 V HA 0.697 4.817 4.120 -0.000 0.000 0.317 94 V C -0.273 175.967 176.094 0.243 0.000 1.136 94 V CA -1.104 61.279 62.300 0.138 0.000 1.035 94 V CB 1.599 33.484 31.823 0.103 0.000 1.110 94 V HN 0.935 nan 8.190 nan 0.000 0.450 95 K N 0.420 120.967 120.400 0.245 0.000 2.336 95 K HA 0.501 4.820 4.320 -0.000 0.000 0.262 95 K C 1.209 177.891 176.600 0.137 0.000 0.992 95 K CA 0.897 57.325 56.287 0.234 0.000 0.927 95 K CB 0.913 33.494 32.500 0.136 0.000 0.956 95 K HN 0.923 nan 8.250 nan 0.000 0.495 96 A N 3.204 126.067 122.820 0.072 0.000 1.845 96 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 96 A C 0.207 177.811 177.584 0.033 0.000 1.195 96 A CA 1.629 53.692 52.037 0.044 0.000 0.616 96 A CB -0.684 18.316 19.000 -0.001 0.000 0.832 96 A HN 0.887 nan 8.150 nan 0.000 0.443 97 N N 1.307 120.016 118.700 0.015 0.000 2.549 97 N HA 0.111 4.851 4.740 -0.000 0.000 0.267 97 N C -0.757 174.768 175.510 0.025 0.000 1.182 97 N CA 0.077 53.134 53.050 0.013 0.000 1.019 97 N CB -0.038 38.448 38.487 -0.001 0.000 1.380 97 N HN 0.527 nan 8.380 nan 0.000 0.505 98 N N 2.113 120.832 118.700 0.032 0.000 2.935 98 N HA 0.112 4.852 4.740 -0.000 0.000 0.248 98 N C -1.907 173.625 175.510 0.036 0.000 1.276 98 N CA -0.450 52.623 53.050 0.039 0.000 0.906 98 N CB 1.461 39.982 38.487 0.057 0.000 1.564 98 N HN 0.272 nan 8.380 nan 0.000 0.500 99 N N 1.601 120.321 118.700 0.034 0.000 2.723 99 N HA 0.146 4.886 4.740 -0.000 0.000 0.290 99 N C -1.364 174.165 175.510 0.032 0.000 1.882 99 N CA -0.372 52.697 53.050 0.030 0.000 0.851 99 N CB 0.731 39.233 38.487 0.024 0.000 1.234 99 N HN 0.570 nan 8.380 nan 0.000 0.491 100 D N -0.068 120.355 120.400 0.039 0.000 2.385 100 D HA 0.436 5.076 4.640 -0.000 0.000 0.254 100 D C 0.055 176.379 176.300 0.039 0.000 1.053 100 D CA -0.476 53.548 54.000 0.039 0.000 0.992 100 D CB 2.841 43.668 40.800 0.046 0.000 1.145 100 D HN -0.005 nan 8.370 nan 0.000 0.523 101 V N 0.491 120.427 119.914 0.037 0.000 3.524 101 V HA 0.126 4.246 4.120 -0.000 0.000 0.257 101 V C -0.249 175.863 176.094 0.030 0.000 1.775 101 V CA 0.182 62.501 62.300 0.032 0.000 1.072 101 V CB 0.275 32.114 31.823 0.027 0.000 0.940 101 V HN 0.712 nan 8.190 nan 0.000 0.357 102 K N -0.347 120.072 120.400 0.031 0.000 2.152 102 K HA 0.391 4.711 4.320 -0.000 0.000 0.257 102 K C -0.422 176.205 176.600 0.044 0.000 0.961 102 K CA 0.128 56.434 56.287 0.032 0.000 0.816 102 K CB 1.321 33.839 32.500 0.029 0.000 1.501 102 K HN -0.093 nan 8.250 nan 0.000 0.417 103 S N 1.583 117.317 115.700 0.057 0.000 3.864 103 S HA 0.110 4.580 4.470 -0.000 0.000 0.202 103 S C 0.340 174.980 174.600 0.066 0.000 1.402 103 S CA -0.213 58.037 58.200 0.083 0.000 1.072 103 S CB -1.239 62.047 63.200 0.143 0.000 1.383 103 S HN 0.337 nan 8.310 nan 0.000 0.458 104 V N -0.007 119.937 119.914 0.049 0.000 2.966 104 V HA 0.371 4.491 4.120 -0.000 0.000 0.378 104 V C 0.415 176.532 176.094 0.039 0.000 1.279 104 V CA -0.535 61.788 62.300 0.039 0.000 1.439 104 V CB -0.530 31.312 31.823 0.032 0.000 1.451 104 V HN 0.330 nan 8.190 nan 0.000 0.570 105 K N 1.111 121.538 120.400 0.044 0.000 3.129 105 K HA 0.392 4.711 4.320 -0.000 0.000 0.241 105 K C -0.620 176.000 176.600 0.035 0.000 1.239 105 K CA -0.196 56.118 56.287 0.044 0.000 1.239 105 K CB 0.275 32.810 32.500 0.057 0.000 1.347 105 K HN 0.536 nan 8.250 nan 0.000 0.435 106 D N -0.237 120.179 120.400 0.027 0.000 2.784 106 D HA 0.258 4.897 4.640 -0.000 0.000 0.256 106 D C 1.286 177.594 176.300 0.014 0.000 1.129 106 D CA -0.762 53.249 54.000 0.018 0.000 1.102 106 D CB 0.961 41.770 40.800 0.015 0.000 1.330 106 D HN -0.125 nan 8.370 nan 0.000 0.626 107 L N 0.464 121.691 121.223 0.008 0.000 3.406 107 L HA -0.337 4.002 4.340 -0.000 0.000 0.070 107 L C 1.221 178.096 176.870 0.008 0.000 4.444 107 L CA 2.444 57.288 54.840 0.007 0.000 0.472 107 L CB -1.297 40.766 42.059 0.007 0.000 3.549 107 L HN 0.622 nan 8.230 nan 0.000 0.635 108 D N -2.796 117.611 120.400 0.011 0.000 2.415 108 D HA 0.189 4.829 4.640 -0.000 0.000 0.269 108 D C 1.293 177.603 176.300 0.016 0.000 1.099 108 D CA 0.789 54.796 54.000 0.012 0.000 0.865 108 D CB 0.503 41.310 40.800 0.011 0.000 1.359 108 D HN 0.443 nan 8.370 nan 0.000 0.506 109 G N 2.092 110.904 108.800 0.019 0.000 2.466 109 G HA2 0.032 3.991 3.960 -0.000 0.000 0.204 109 G HA3 0.032 3.991 3.960 -0.000 0.000 0.204 109 G C -0.478 174.437 174.900 0.026 0.000 1.600 109 G CA 0.621 45.736 45.100 0.025 0.000 1.038 109 G HN 0.170 nan 8.290 nan 0.000 0.515 110 K N -2.510 117.909 120.400 0.032 0.000 6.402 110 K HA -0.008 4.312 4.320 -0.000 0.000 0.650 110 K C -1.088 175.532 176.600 0.033 0.000 1.670 110 K CA 0.557 56.864 56.287 0.034 0.000 1.619 110 K CB -2.117 30.401 32.500 0.029 0.000 1.825 110 K HN 0.733 nan 8.250 nan 0.000 0.338 111 V N 2.937 122.875 119.914 0.041 0.000 2.443 111 V HA 0.584 4.704 4.120 -0.000 0.000 0.293 111 V C -0.295 175.831 176.094 0.054 0.000 1.021 111 V CA -0.956 61.370 62.300 0.043 0.000 0.848 111 V CB 2.049 33.901 31.823 0.048 0.000 0.998 111 V HN 0.519 nan 8.190 nan 0.000 0.424 112 V N 3.828 123.772 119.914 0.050 0.000 2.384 112 V HA 0.806 4.926 4.120 -0.000 0.000 0.287 112 V C 0.513 176.649 176.094 0.070 0.000 1.020 112 V CA -0.524 61.810 62.300 0.058 0.000 0.850 112 V CB 1.629 33.484 31.823 0.054 0.000 0.987 112 V HN 0.974 nan 8.190 nan 0.000 0.436 113 A N 4.220 127.094 122.820 0.090 0.000 2.304 113 A HA 0.917 5.237 4.320 -0.000 0.000 0.301 113 A C -0.497 177.132 177.584 0.076 0.000 1.132 113 A CA -0.512 51.616 52.037 0.152 0.000 0.819 113 A CB 1.595 20.676 19.000 0.136 0.000 1.094 113 A HN 1.246 nan 8.150 nan 0.000 0.492 114 V N 1.397 121.367 119.914 0.094 0.000 3.174 114 V HA 0.432 4.552 4.120 -0.000 0.000 0.280 114 V C -0.947 175.145 176.094 -0.003 0.000 1.554 114 V CA -0.812 61.487 62.300 -0.001 0.000 1.016 114 V CB 2.121 33.951 31.823 0.011 0.000 1.197 114 V HN 1.175 nan 8.190 nan 0.000 0.453 115 K N 2.722 123.067 120.400 -0.093 0.000 2.118 115 K HA 0.612 4.931 4.320 -0.000 0.000 0.267 115 K C -0.153 176.420 176.600 -0.046 0.000 0.991 115 K CA -0.255 55.984 56.287 -0.080 0.000 0.916 115 K CB 1.463 33.854 32.500 -0.182 0.000 1.041 115 K HN 0.767 nan 8.250 nan 0.000 0.455 116 S N 1.305 116.982 115.700 -0.038 0.000 2.525 116 S HA 0.242 4.712 4.470 -0.000 0.000 0.285 116 S C 0.171 174.758 174.600 -0.022 0.000 1.283 116 S CA 0.441 58.617 58.200 -0.039 0.000 1.072 116 S CB 0.466 63.643 63.200 -0.039 0.000 0.867 116 S HN 0.938 nan 8.310 nan 0.000 0.492 117 G N 2.669 111.460 108.800 -0.015 0.000 2.689 117 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.273 117 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.273 117 G C -0.208 174.697 174.900 0.009 0.000 1.062 117 G CA -0.243 44.855 45.100 -0.005 0.000 1.279 117 G HN 0.893 nan 8.290 nan 0.000 0.547 118 T N -0.999 113.568 114.554 0.021 0.000 2.907 118 T HA 0.542 4.891 4.350 -0.000 0.000 0.344 118 T C 1.522 176.255 174.700 0.055 0.000 1.675 118 T CA 0.100 62.227 62.100 0.045 0.000 1.076 118 T CB 1.007 69.912 68.868 0.063 0.000 1.483 118 T HN 1.328 nan 8.240 nan 0.000 0.487 119 G N 0.981 109.818 108.800 0.062 0.000 2.475 119 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 119 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 119 G C 1.626 176.587 174.900 0.103 0.000 1.125 119 G CA 1.510 46.651 45.100 0.068 0.000 0.755 119 G HN 0.809 nan 8.290 nan 0.000 0.565 120 S N 0.228 115.989 115.700 0.101 0.000 2.406 120 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 120 S C 2.251 176.925 174.600 0.124 0.000 1.020 120 S CA 0.919 59.194 58.200 0.125 0.000 0.965 120 S CB -0.342 62.920 63.200 0.104 0.000 0.798 120 S HN 0.121 nan 8.310 nan 0.000 0.488 121 V N 3.462 123.419 119.914 0.073 0.000 2.231 121 V HA -0.290 3.829 4.120 -0.000 0.000 0.250 121 V C 2.197 178.321 176.094 0.050 0.000 1.058 121 V CA 2.569 64.894 62.300 0.041 0.000 1.022 121 V CB -1.013 30.820 31.823 0.017 0.000 0.640 121 V HN 0.449 nan 8.190 nan 0.000 0.445 122 D N -1.937 118.500 120.400 0.062 0.000 2.234 122 D HA -0.122 4.517 4.640 -0.000 0.000 0.205 122 D C 1.831 178.166 176.300 0.058 0.000 0.962 122 D CA 0.971 54.998 54.000 0.046 0.000 0.855 122 D CB -0.264 40.563 40.800 0.045 0.000 0.951 122 D HN 0.643 nan 8.370 nan 0.000 0.500 123 Y N 1.255 121.556 120.300 0.003 0.000 2.243 123 Y HA 0.054 4.604 4.550 -0.001 0.000 0.293 123 Y C 2.197 178.098 175.900 0.002 0.000 1.124 123 Y CA 1.236 59.339 58.100 0.003 0.000 1.159 123 Y CB -0.226 38.239 38.460 0.008 0.000 1.008 123 Y HN -0.054 nan 8.280 nan 0.000 0.527 124 A N 0.533 123.412 122.820 0.098 0.000 1.855 124 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 124 A C 2.202 179.743 177.584 -0.072 0.000 1.191 124 A CA 1.777 53.826 52.037 0.020 0.000 0.613 124 A CB -0.734 18.317 19.000 0.086 0.000 0.829 124 A HN 0.462 nan 8.150 nan 0.000 0.442 125 K N -0.466 119.910 120.400 -0.041 0.000 2.015 125 K HA -0.237 4.083 4.320 -0.000 0.000 0.220 125 K C 2.209 178.759 176.600 -0.082 0.000 1.055 125 K CA 1.882 58.140 56.287 -0.049 0.000 0.951 125 K CB -0.374 32.107 32.500 -0.033 0.000 0.725 125 K HN 0.447 nan 8.250 nan 0.000 0.449 126 A N 0.805 123.558 122.820 -0.113 0.000 1.930 126 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 126 A C 1.724 179.201 177.584 -0.178 0.000 1.175 126 A CA 1.515 53.475 52.037 -0.130 0.000 0.627 126 A CB -0.298 18.627 19.000 -0.126 0.000 0.815 126 A HN 0.296 nan 8.150 nan 0.000 0.443 127 N N -0.387 118.140 118.700 -0.289 0.000 2.429 127 N HA 0.140 4.880 4.740 -0.000 0.000 0.220 127 N C 0.359 175.759 175.510 -0.183 0.000 1.024 127 N CA 0.135 52.998 53.050 -0.313 0.000 1.105 127 N CB -0.185 37.911 38.487 -0.652 0.000 1.376 127 N HN 0.245 nan 8.380 nan 0.000 0.565 128 I N 2.581 123.053 120.570 -0.163 0.000 2.752 128 I HA -0.008 4.162 4.170 -0.000 0.000 0.289 128 I C -0.208 175.883 176.117 -0.043 0.000 1.197 128 I CA 0.498 61.766 61.300 -0.054 0.000 1.432 128 I CB -0.468 37.539 38.000 0.012 0.000 1.359 128 I HN 0.022 nan 8.210 nan 0.000 0.571 129 K N 4.441 124.825 120.400 -0.027 0.000 2.347 129 K HA 0.415 4.735 4.320 -0.000 0.000 0.262 129 K C 0.015 176.610 176.600 -0.007 0.000 1.052 129 K CA -0.315 55.959 56.287 -0.021 0.000 0.946 129 K CB 1.354 33.841 32.500 -0.022 0.000 1.220 129 K HN 0.693 nan 8.250 nan 0.000 0.450 130 T N 0.272 114.823 114.554 -0.005 0.000 2.888 130 T HA 0.290 4.640 4.350 -0.000 0.000 0.288 130 T C 0.781 175.482 174.700 0.002 0.000 1.063 130 T CA -0.701 61.402 62.100 0.004 0.000 1.010 130 T CB 0.995 69.871 68.868 0.013 0.000 1.214 130 T HN 0.452 nan 8.240 nan 0.000 0.533 131 K N 0.212 120.616 120.400 0.007 0.000 1.991 131 K HA 0.025 4.345 4.320 -0.000 0.000 0.212 131 K C 0.104 176.704 176.600 -0.000 0.000 1.049 131 K CA 1.367 57.656 56.287 0.005 0.000 0.932 131 K CB 0.070 32.576 32.500 0.011 0.000 0.717 131 K HN 0.458 nan 8.250 nan 0.000 0.441 132 D N -0.891 119.511 120.400 0.003 0.000 2.819 132 D HA 0.286 4.926 4.640 -0.000 0.000 0.232 132 D C -1.439 174.858 176.300 -0.005 0.000 1.160 132 D CA -0.380 53.617 54.000 -0.004 0.000 0.858 132 D CB 1.818 42.621 40.800 0.005 0.000 1.610 132 D HN -0.092 nan 8.370 nan 0.000 0.481 133 L N 3.170 124.379 121.223 -0.023 0.000 2.337 133 L HA 0.346 4.686 4.340 -0.000 0.000 0.269 133 L C -0.220 176.605 176.870 -0.074 0.000 1.018 133 L CA -0.549 54.274 54.840 -0.028 0.000 0.876 133 L CB 0.545 42.587 42.059 -0.029 0.000 1.236 133 L HN 0.116 nan 8.230 nan 0.000 0.436 134 R N 3.641 124.099 120.500 -0.071 0.000 2.267 134 R HA 0.320 4.659 4.340 -0.000 0.000 0.319 134 R C -0.552 175.532 176.300 -0.360 0.000 1.067 134 R CA -0.298 55.676 56.100 -0.210 0.000 0.936 134 R CB 1.336 31.597 30.300 -0.065 0.000 1.006 134 R HN 0.595 nan 8.270 nan 0.000 0.452 135 Q N 2.209 121.670 119.800 -0.565 0.000 2.301 135 Q HA 0.566 4.905 4.340 -0.000 0.000 0.267 135 Q C -0.992 174.502 176.000 -0.843 0.000 1.035 135 Q CA -0.602 54.901 55.803 -0.499 0.000 0.856 135 Q CB 2.022 30.612 28.738 -0.246 0.000 1.337 135 Q HN 0.330 nan 8.270 nan 0.000 0.450 136 F N -0.057 119.841 119.950 -0.088 0.000 2.588 136 F HA 0.325 4.852 4.527 -0.001 0.000 0.310 136 F C -1.864 173.878 175.800 -0.097 0.000 1.082 136 F CA -2.191 55.753 58.000 -0.094 0.000 0.929 136 F CB 1.502 40.428 39.000 -0.124 0.000 1.254 136 F HN 0.338 nan 8.300 nan 0.000 0.455 137 P HA -0.163 nan 4.420 nan 0.000 0.217 137 P C -0.685 176.621 177.300 0.010 0.000 1.158 137 P CA 1.713 64.838 63.100 0.042 0.000 0.887 137 P CB 0.114 31.840 31.700 0.044 0.000 0.792 138 N N -2.184 116.515 118.700 -0.002 0.000 2.357 138 N HA 0.176 4.915 4.740 -0.000 0.000 0.284 138 N C 0.520 175.903 175.510 -0.211 0.000 1.236 138 N CA -0.688 52.307 53.050 -0.092 0.000 0.774 138 N CB 1.549 39.989 38.487 -0.080 0.000 1.534 138 N HN -0.183 nan 8.380 nan 0.000 0.478 139 I N -1.959 118.390 120.570 -0.367 0.000 2.546 139 I HA -0.067 4.103 4.170 -0.000 0.000 0.255 139 I C 1.688 177.266 176.117 -0.898 0.000 1.163 139 I CA 0.969 61.857 61.300 -0.688 0.000 1.457 139 I CB -0.512 36.904 38.000 -0.973 0.000 1.092 139 I HN 0.586 nan 8.210 nan 0.000 0.434 140 D N 1.547 121.601 120.400 -0.577 0.000 2.228 140 D HA -0.216 4.423 4.640 -0.000 0.000 0.203 140 D C 1.894 177.983 176.300 -0.353 0.000 0.988 140 D CA 1.231 55.009 54.000 -0.369 0.000 0.864 140 D CB -0.084 40.647 40.800 -0.115 0.000 0.928 140 D HN 0.299 nan 8.370 nan 0.000 0.469 141 N N -0.587 117.861 118.700 -0.420 0.000 2.331 141 N HA -0.018 4.722 4.740 -0.000 0.000 0.180 141 N C 1.374 176.351 175.510 -0.889 0.000 1.019 141 N CA 0.963 53.664 53.050 -0.581 0.000 0.881 141 N CB -0.140 38.009 38.487 -0.564 0.000 0.972 141 N HN 0.245 nan 8.380 nan 0.000 0.435 142 A N -0.152 122.217 122.820 -0.751 0.000 1.935 142 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 142 A C 1.609 178.980 177.584 -0.355 0.000 1.178 142 A CA 0.481 52.173 52.037 -0.574 0.000 0.640 142 A CB -0.558 18.187 19.000 -0.425 0.000 0.825 142 A HN 0.128 nan 8.150 nan 0.000 0.447 143 Y N 0.047 120.118 120.300 -0.381 0.000 2.128 143 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 143 Y C 2.516 178.312 175.900 -0.174 0.000 1.154 143 Y CA 1.234 59.103 58.100 -0.385 0.000 1.149 143 Y CB -1.015 37.157 38.460 -0.480 0.000 0.976 143 Y HN 0.234 nan 8.280 nan 0.000 0.505 144 M N -0.594 118.997 119.600 -0.016 0.000 2.117 144 M HA -0.211 4.269 4.480 -0.000 0.000 0.262 144 M C 2.151 178.426 176.300 -0.041 0.000 1.065 144 M CA 1.909 57.204 55.300 -0.009 0.000 1.114 144 M CB -0.345 32.209 32.600 -0.076 0.000 1.361 144 M HN 0.079 nan 8.290 nan 0.000 0.408 145 E N 0.775 120.876 120.200 -0.165 0.000 2.160 145 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 145 E C 1.709 178.315 176.600 0.010 0.000 0.991 145 E CA 1.123 57.463 56.400 -0.101 0.000 0.810 145 E CB -0.170 29.422 29.700 -0.179 0.000 0.742 145 E HN 0.347 nan 8.360 nan 0.000 0.466 146 L N -0.718 120.523 121.223 0.030 0.000 2.313 146 L HA 0.185 4.525 4.340 -0.000 0.000 0.214 146 L C 2.049 179.064 176.870 0.241 0.000 1.119 146 L CA 1.438 56.348 54.840 0.117 0.000 0.809 146 L CB -0.505 41.595 42.059 0.068 0.000 0.933 146 L HN 0.236 nan 8.230 nan 0.000 0.449 147 G N -1.274 107.693 108.800 0.278 0.000 2.485 147 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.221 147 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.221 147 G C 1.137 176.116 174.900 0.132 0.000 1.115 147 G CA 1.331 46.592 45.100 0.269 0.000 0.751 147 G HN 0.485 nan 8.290 nan 0.000 0.567 148 T N -2.483 112.134 114.554 0.105 0.000 3.288 148 T HA 0.220 4.569 4.350 -0.000 0.000 0.293 148 T C 0.432 175.168 174.700 0.061 0.000 1.008 148 T CA -0.295 61.844 62.100 0.065 0.000 0.929 148 T CB -0.048 68.850 68.868 0.051 0.000 1.152 148 T HN 0.187 nan 8.240 nan 0.000 0.517 149 N N 1.744 120.489 118.700 0.076 0.000 2.650 149 N HA -0.175 4.564 4.740 -0.000 0.000 0.272 149 N C 0.507 176.051 175.510 0.057 0.000 1.058 149 N CA 0.423 53.514 53.050 0.067 0.000 0.765 149 N CB -0.465 38.054 38.487 0.054 0.000 0.902 149 N HN 0.531 nan 8.380 nan 0.000 0.551 150 R N -0.284 120.254 120.500 0.063 0.000 2.342 150 R HA 0.334 4.674 4.340 -0.000 0.000 0.204 150 R C 0.427 176.770 176.300 0.071 0.000 0.882 150 R CA 0.937 57.075 56.100 0.062 0.000 1.041 150 R CB 0.726 31.065 30.300 0.065 0.000 1.188 150 R HN 0.382 nan 8.270 nan 0.000 0.598 151 A N -0.153 122.712 122.820 0.075 0.000 2.374 151 A HA 0.360 4.680 4.320 -0.000 0.000 0.317 151 A C -0.483 177.145 177.584 0.074 0.000 1.094 151 A CA -0.729 51.354 52.037 0.076 0.000 0.765 151 A CB 1.218 20.266 19.000 0.080 0.000 1.268 151 A HN 0.053 nan 8.150 nan 0.000 0.438 152 D N 0.540 120.980 120.400 0.066 0.000 2.137 152 D HA 0.289 4.929 4.640 -0.000 0.000 0.202 152 D C 0.832 177.175 176.300 0.072 0.000 0.970 152 D CA 2.111 56.151 54.000 0.066 0.000 0.837 152 D CB 0.292 41.126 40.800 0.055 0.000 0.981 152 D HN 0.821 nan 8.370 nan 0.000 0.475 153 A N -0.655 122.203 122.820 0.064 0.000 2.564 153 A HA 0.542 4.862 4.320 -0.000 0.000 0.291 153 A C -1.534 176.077 177.584 0.045 0.000 1.102 153 A CA -0.569 51.502 52.037 0.057 0.000 0.660 153 A CB 1.233 20.269 19.000 0.060 0.000 1.283 153 A HN -0.111 nan 8.150 nan 0.000 0.430 154 V N 0.838 120.771 119.914 0.032 0.000 2.680 154 V HA 0.545 4.664 4.120 -0.000 0.000 0.309 154 V C -0.637 175.485 176.094 0.047 0.000 1.052 154 V CA -0.577 61.738 62.300 0.025 0.000 0.908 154 V CB 1.778 33.600 31.823 -0.002 0.000 1.001 154 V HN 0.722 nan 8.190 nan 0.000 0.431 155 L N 4.621 125.875 121.223 0.052 0.000 2.313 155 L HA 0.657 4.997 4.340 -0.000 0.000 0.283 155 L C -0.522 176.427 176.870 0.131 0.000 1.013 155 L CA -0.155 54.727 54.840 0.070 0.000 0.816 155 L CB 1.211 43.315 42.059 0.075 0.000 1.236 155 L HN 0.817 nan 8.230 nan 0.000 0.419 156 H N 0.684 119.748 119.070 -0.009 0.000 2.887 156 H HA 0.136 4.691 4.556 -0.001 0.000 0.290 156 H C -1.430 173.903 175.328 0.007 0.000 1.429 156 H CA -0.845 55.203 56.048 -0.001 0.000 1.137 156 H CB 2.083 31.850 29.762 0.007 0.000 1.824 156 H HN 0.738 nan 8.280 nan 0.000 0.520 157 D N -0.372 119.851 120.400 -0.294 0.000 2.344 157 D HA 0.094 4.734 4.640 -0.000 0.000 0.244 157 D C 0.860 177.108 176.300 -0.086 0.000 1.134 157 D CA -0.103 53.789 54.000 -0.179 0.000 0.930 157 D CB 1.194 41.882 40.800 -0.188 0.000 1.175 157 D HN 0.373 nan 8.370 nan 0.000 0.437 158 T N 0.700 115.225 114.554 -0.049 0.000 2.665 158 T HA -0.087 4.262 4.350 -0.000 0.000 0.268 158 T C -0.810 173.884 174.700 -0.010 0.000 1.035 158 T CA 1.566 63.645 62.100 -0.035 0.000 1.151 158 T CB -0.900 67.921 68.868 -0.079 0.000 0.862 158 T HN 0.564 nan 8.240 nan 0.000 0.438 159 P HA 0.003 nan 4.420 nan 0.000 0.218 159 P C 0.977 178.397 177.300 0.199 0.000 1.152 159 P CA 1.051 64.167 63.100 0.027 0.000 0.826 159 P CB -0.174 31.570 31.700 0.073 0.000 0.790 160 N N -0.424 118.363 118.700 0.145 0.000 2.188 160 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 160 N C 1.749 177.420 175.510 0.268 0.000 1.018 160 N CA 0.450 53.625 53.050 0.209 0.000 0.858 160 N CB -0.191 38.358 38.487 0.103 0.000 0.989 160 N HN 0.008 nan 8.380 nan 0.000 0.426 161 I N 1.059 121.743 120.570 0.190 0.000 2.163 161 I HA -0.185 3.984 4.170 -0.000 0.000 0.240 161 I C 2.127 178.370 176.117 0.210 0.000 1.081 161 I CA 1.019 62.429 61.300 0.183 0.000 1.353 161 I CB -1.075 36.997 38.000 0.120 0.000 1.054 161 I HN 0.161 nan 8.210 nan 0.000 0.407 162 L N -0.324 121.028 121.223 0.214 0.000 2.012 162 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 162 L C 2.538 179.610 176.870 0.336 0.000 1.073 162 L CA 1.849 56.849 54.840 0.267 0.000 0.748 162 L CB -1.808 40.424 42.059 0.289 0.000 0.891 162 L HN 0.232 nan 8.230 nan 0.000 0.431 163 Y N -0.986 119.479 120.300 0.275 0.000 2.242 163 Y HA -0.275 4.275 4.550 -0.000 0.000 0.291 163 Y C 2.590 178.574 175.900 0.141 0.000 1.137 163 Y CA 1.136 59.350 58.100 0.190 0.000 1.181 163 Y CB -0.401 38.144 38.460 0.141 0.000 0.989 163 Y HN 0.130 nan 8.280 nan 0.000 0.527 164 F N 0.064 120.038 119.950 0.040 0.000 2.134 164 F HA -0.202 4.325 4.527 -0.001 0.000 0.299 164 F C 2.015 177.737 175.800 -0.131 0.000 1.097 164 F CA 1.599 59.534 58.000 -0.107 0.000 1.264 164 F CB -0.474 38.399 39.000 -0.212 0.000 1.001 164 F HN -0.016 nan 8.300 nan 0.000 0.479 165 I N 0.187 120.808 120.570 0.085 0.000 2.454 165 I HA -0.294 3.876 4.170 -0.000 0.000 0.254 165 I C 2.386 178.440 176.117 -0.105 0.000 1.156 165 I CA 1.428 62.745 61.300 0.028 0.000 1.433 165 I CB -0.444 37.628 38.000 0.119 0.000 1.082 165 I HN 0.137 nan 8.210 nan 0.000 0.432 166 K N 0.146 120.454 120.400 -0.154 0.000 2.243 166 K HA -0.084 4.235 4.320 -0.000 0.000 0.201 166 K C 1.944 178.354 176.600 -0.317 0.000 1.051 166 K CA 1.603 57.770 56.287 -0.200 0.000 0.970 166 K CB 0.197 32.588 32.500 -0.181 0.000 0.755 166 K HN 0.428 nan 8.250 nan 0.000 0.465 167 T N -3.313 110.970 114.554 -0.452 0.000 3.111 167 T HA 0.268 4.618 4.350 -0.000 0.000 0.236 167 T C 1.791 176.240 174.700 -0.419 0.000 0.984 167 T CA 0.229 62.064 62.100 -0.442 0.000 1.195 167 T CB 0.181 68.716 68.868 -0.555 0.000 0.929 167 T HN 0.057 nan 8.240 nan 0.000 0.431 168 A N 0.931 123.364 122.820 -0.645 0.000 2.192 168 A HA 0.646 4.965 4.320 -0.000 0.000 0.208 168 A C 2.158 179.292 177.584 -0.750 0.000 1.220 168 A CA 0.555 52.194 52.037 -0.664 0.000 0.900 168 A CB -0.468 18.135 19.000 -0.663 0.000 0.937 168 A HN 0.587 nan 8.150 nan 0.000 0.487 169 G N 1.637 109.846 108.800 -0.985 0.000 3.279 169 G HA2 0.144 4.104 3.960 -0.000 0.000 0.230 169 G HA3 0.144 4.104 3.960 -0.000 0.000 0.230 169 G C -0.172 174.645 174.900 -0.139 0.000 1.230 169 G CA -0.179 44.766 45.100 -0.257 0.000 0.891 169 G HN 0.619 nan 8.290 nan 0.000 0.518 170 N N 0.933 119.496 118.700 -0.230 0.000 2.332 170 N HA 0.271 5.010 4.740 -0.000 0.000 0.274 170 N C 1.418 176.842 175.510 -0.144 0.000 1.351 170 N CA 0.717 53.665 53.050 -0.169 0.000 0.875 170 N CB 0.421 38.808 38.487 -0.167 0.000 1.140 170 N HN 0.321 nan 8.380 nan 0.000 0.489 171 G N 2.482 111.220 108.800 -0.104 0.000 4.526 171 G HA2 -0.470 3.490 3.960 -0.000 0.000 0.217 171 G HA3 -0.470 3.490 3.960 -0.000 0.000 0.217 171 G C 0.957 175.774 174.900 -0.137 0.000 1.428 171 G CA 0.466 45.507 45.100 -0.099 0.000 0.928 171 G HN 0.699 nan 8.290 nan 0.000 0.639 172 Q N 0.020 119.656 119.800 -0.274 0.000 2.248 172 Q HA 0.077 4.417 4.340 -0.000 0.000 0.208 172 Q C 0.840 176.563 176.000 -0.461 0.000 0.984 172 Q CA 1.338 56.874 55.803 -0.445 0.000 0.875 172 Q CB -0.153 28.145 28.738 -0.732 0.000 0.910 172 Q HN 0.513 nan 8.270 nan 0.000 0.433 173 F N 1.314 121.268 119.950 0.006 0.000 2.483 173 F HA 0.547 5.074 4.527 -0.000 0.000 0.329 173 F C 0.177 175.992 175.800 0.025 0.000 1.064 173 F CA -1.161 56.858 58.000 0.032 0.000 0.986 173 F CB 1.684 40.725 39.000 0.068 0.000 1.218 173 F HN -0.020 nan 8.300 nan 0.000 0.484 174 K N 0.458 121.029 120.400 0.284 0.000 2.579 174 K HA 0.919 5.239 4.320 -0.000 0.000 0.284 174 K C -2.097 174.583 176.600 0.134 0.000 0.990 174 K CA -1.106 55.277 56.287 0.160 0.000 0.880 174 K CB 1.882 34.446 32.500 0.106 0.000 1.488 174 K HN 0.693 nan 8.250 nan 0.000 0.425 175 A N 0.884 123.763 122.820 0.098 0.000 2.350 175 A HA 0.815 5.135 4.320 -0.000 0.000 0.318 175 A C -1.305 176.313 177.584 0.056 0.000 1.132 175 A CA -0.851 51.232 52.037 0.076 0.000 0.811 175 A CB 2.029 21.073 19.000 0.073 0.000 1.313 175 A HN 0.375 nan 8.150 nan 0.000 0.454 176 V N 0.715 120.655 119.914 0.043 0.000 2.711 176 V HA 0.676 4.796 4.120 -0.000 0.000 0.304 176 V C 0.593 176.699 176.094 0.019 0.000 1.097 176 V CA 0.894 63.214 62.300 0.034 0.000 0.906 176 V CB 1.106 32.954 31.823 0.042 0.000 1.015 176 V HN 2.453 nan 8.190 nan 0.000 0.427 177 G N 5.076 113.883 108.800 0.011 0.000 2.484 177 G HA2 -0.047 3.912 3.960 -0.000 0.000 0.225 177 G HA3 -0.047 3.912 3.960 -0.000 0.000 0.225 177 G C -0.700 174.191 174.900 -0.014 0.000 1.250 177 G CA 0.714 45.813 45.100 -0.001 0.000 0.926 177 G HN 1.091 nan 8.290 nan 0.000 0.581 178 D N -2.139 118.242 120.400 -0.031 0.000 2.946 178 D HA 0.586 5.226 4.640 -0.000 0.000 0.337 178 D C 0.080 176.339 176.300 -0.069 0.000 1.332 178 D CA 0.346 54.316 54.000 -0.049 0.000 0.935 178 D CB 0.655 41.419 40.800 -0.059 0.000 1.440 178 D HN 0.696 nan 8.370 nan 0.000 0.540 179 S N 0.221 115.866 115.700 -0.092 0.000 2.549 179 S HA 0.331 4.801 4.470 -0.000 0.000 0.283 179 S C -0.504 174.026 174.600 -0.117 0.000 1.320 179 S CA -0.453 57.679 58.200 -0.114 0.000 1.058 179 S CB 0.233 63.350 63.200 -0.137 0.000 0.882 179 S HN 0.274 nan 8.310 nan 0.000 0.498 180 L N 2.553 123.680 121.223 -0.161 0.000 2.344 180 L HA 0.442 4.781 4.340 -0.000 0.000 0.272 180 L C 0.917 177.684 176.870 -0.172 0.000 1.035 180 L CA -0.247 54.474 54.840 -0.198 0.000 0.807 180 L CB 0.277 42.078 42.059 -0.431 0.000 1.237 180 L HN 0.772 nan 8.230 nan 0.000 0.442 181 E N 0.907 121.050 120.200 -0.094 0.000 2.440 181 E HA -0.221 4.129 4.350 -0.000 0.000 0.246 181 E C -0.031 176.535 176.600 -0.057 0.000 1.165 181 E CA 0.747 57.121 56.400 -0.042 0.000 0.726 181 E CB -0.744 28.937 29.700 -0.032 0.000 1.271 181 E HN 0.732 nan 8.360 nan 0.000 0.397 182 A N 0.942 123.720 122.820 -0.070 0.000 2.587 182 A HA 0.140 4.460 4.320 -0.000 0.000 0.233 182 A C 0.449 177.988 177.584 -0.074 0.000 1.049 182 A CA 0.708 52.693 52.037 -0.088 0.000 0.754 182 A CB 0.320 19.265 19.000 -0.091 0.000 0.977 182 A HN 0.287 nan 8.150 nan 0.000 0.509 183 Q N 0.911 120.656 119.800 -0.091 0.000 2.416 183 Q HA 0.372 4.712 4.340 -0.000 0.000 0.281 183 Q C -1.231 174.706 176.000 -0.105 0.000 1.067 183 Q CA -0.829 54.931 55.803 -0.071 0.000 0.809 183 Q CB 2.023 30.742 28.738 -0.032 0.000 1.418 183 Q HN 0.834 nan 8.270 nan 0.000 0.411 184 Q N 0.984 120.734 119.800 -0.083 0.000 2.266 184 Q HA 0.427 4.767 4.340 -0.000 0.000 0.261 184 Q C -0.831 175.181 176.000 0.020 0.000 0.985 184 Q CA -0.573 55.173 55.803 -0.096 0.000 0.873 184 Q CB 1.260 29.951 28.738 -0.078 0.000 1.306 184 Q HN 0.465 nan 8.270 nan 0.000 0.447 185 Y N -0.190 120.004 120.300 -0.176 0.000 2.301 185 Y HA 0.564 5.114 4.550 0.000 0.000 0.325 185 Y C 0.903 176.673 175.900 -0.217 0.000 1.203 185 Y CA -0.912 57.038 58.100 -0.249 0.000 1.255 185 Y CB 1.161 39.382 38.460 -0.399 0.000 1.232 185 Y HN 0.616 nan 8.280 nan 0.000 0.501 186 G N 2.215 111.137 108.800 0.203 0.000 2.563 186 G HA2 0.620 4.580 3.960 -0.000 0.000 0.302 186 G HA3 0.620 4.580 3.960 -0.000 0.000 0.302 186 G C -1.287 174.022 174.900 0.682 0.000 1.301 186 G CA -0.894 44.495 45.100 0.482 0.000 0.965 186 G HN 0.527 nan 8.290 nan 0.000 0.480 187 I N 1.309 122.209 120.570 0.549 0.000 2.474 187 I HA 0.413 4.582 4.170 -0.000 0.000 0.287 187 I C 0.860 176.859 176.117 -0.197 0.000 1.048 187 I CA -0.236 61.109 61.300 0.075 0.000 1.383 187 I CB 1.593 39.528 38.000 -0.109 0.000 1.412 187 I HN 0.507 nan 8.210 nan 0.000 0.531 188 A N 7.208 129.740 122.820 -0.480 0.000 2.292 188 A HA 0.796 5.115 4.320 -0.000 0.000 0.319 188 A C -0.949 176.139 177.584 -0.826 0.000 1.206 188 A CA -0.259 51.404 52.037 -0.622 0.000 0.835 188 A CB 0.299 19.003 19.000 -0.493 0.000 1.164 188 A HN 0.537 nan 8.150 nan 0.000 0.505 189 F N 2.267 122.064 119.950 -0.254 0.000 2.577 189 F HA 0.585 5.112 4.527 -0.000 0.000 0.318 189 F C -2.135 173.552 175.800 -0.187 0.000 1.065 189 F CA -2.471 55.420 58.000 -0.181 0.000 0.929 189 F CB 2.062 40.995 39.000 -0.112 0.000 1.237 189 F HN 0.337 nan 8.300 nan 0.000 0.468 190 P HA 0.127 nan 4.420 nan 0.000 0.275 190 P C -0.959 176.347 177.300 0.010 0.000 1.228 190 P CA -0.466 62.625 63.100 -0.015 0.000 0.786 190 P CB 0.965 32.650 31.700 -0.026 0.000 0.927 191 K N 0.690 121.082 120.400 -0.013 0.000 2.276 191 K HA 0.294 4.614 4.320 -0.000 0.000 0.259 191 K C 0.987 177.579 176.600 -0.012 0.000 1.001 191 K CA 0.532 56.813 56.287 -0.009 0.000 0.927 191 K CB -0.340 32.153 32.500 -0.012 0.000 0.969 191 K HN 0.855 nan 8.250 nan 0.000 0.490 192 G N 0.721 109.510 108.800 -0.017 0.000 2.256 192 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.272 192 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.272 192 G C -0.065 174.817 174.900 -0.031 0.000 1.076 192 G CA 0.203 45.289 45.100 -0.022 0.000 0.882 192 G HN 0.412 nan 8.290 nan 0.000 0.497 193 S N -0.625 115.043 115.700 -0.054 0.000 2.901 193 S HA 0.251 4.720 4.470 -0.000 0.000 0.248 193 S C 1.085 175.593 174.600 -0.155 0.000 1.021 193 S CA 0.040 58.187 58.200 -0.089 0.000 1.090 193 S CB 0.532 63.685 63.200 -0.079 0.000 1.039 193 S HN 0.302 nan 8.310 nan 0.000 0.514 194 D N 2.705 123.042 120.400 -0.105 0.000 2.104 194 D HA -0.144 4.495 4.640 -0.000 0.000 0.194 194 D C 1.858 178.089 176.300 -0.115 0.000 0.994 194 D CA 1.398 55.336 54.000 -0.104 0.000 0.830 194 D CB 0.069 40.835 40.800 -0.057 0.000 0.959 194 D HN 0.506 nan 8.370 nan 0.000 0.452 195 E N 0.012 120.161 120.200 -0.086 0.000 2.051 195 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 195 E C 2.177 178.723 176.600 -0.089 0.000 0.991 195 E CA 0.325 56.684 56.400 -0.067 0.000 0.799 195 E CB -0.115 29.561 29.700 -0.040 0.000 0.748 195 E HN 0.235 nan 8.360 nan 0.000 0.449 196 L N 0.934 122.083 121.223 -0.124 0.000 2.156 196 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 196 L C 2.591 179.298 176.870 -0.272 0.000 1.095 196 L CA 1.118 55.880 54.840 -0.130 0.000 0.770 196 L CB -0.211 41.792 42.059 -0.092 0.000 0.914 196 L HN 0.073 nan 8.230 nan 0.000 0.439 197 R N -0.283 119.915 120.500 -0.503 0.000 2.115 197 R HA -0.143 4.197 4.340 -0.000 0.000 0.226 197 R C 1.571 177.732 176.300 -0.233 0.000 1.100 197 R CA 1.410 57.104 56.100 -0.677 0.000 0.980 197 R CB -0.004 29.854 30.300 -0.738 0.000 0.875 197 R HN 0.439 nan 8.270 nan 0.000 0.445 198 D N 0.021 120.334 120.400 -0.145 0.000 2.289 198 D HA -0.075 4.565 4.640 -0.000 0.000 0.207 198 D C 1.424 177.711 176.300 -0.021 0.000 0.966 198 D CA 0.782 54.749 54.000 -0.055 0.000 0.868 198 D CB 0.269 41.043 40.800 -0.044 0.000 0.943 198 D HN 0.215 nan 8.370 nan 0.000 0.514 199 K N 0.482 120.866 120.400 -0.028 0.000 2.031 199 K HA -0.050 4.269 4.320 -0.000 0.000 0.205 199 K C 2.153 178.780 176.600 0.045 0.000 1.049 199 K CA 0.466 56.758 56.287 0.009 0.000 0.939 199 K CB 0.151 32.659 32.500 0.013 0.000 0.717 199 K HN -0.100 nan 8.250 nan 0.000 0.438 200 V N 2.143 122.102 119.914 0.074 0.000 2.427 200 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 200 V C 1.712 177.900 176.094 0.157 0.000 1.051 200 V CA 1.572 63.978 62.300 0.175 0.000 1.048 200 V CB -0.552 31.487 31.823 0.360 0.000 0.666 200 V HN 0.340 nan 8.190 nan 0.000 0.456 201 N N 1.125 119.897 118.700 0.120 0.000 2.120 201 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 201 N C 1.944 177.503 175.510 0.081 0.000 1.024 201 N CA 1.677 54.796 53.050 0.114 0.000 0.852 201 N CB -0.724 37.814 38.487 0.085 0.000 1.003 201 N HN 0.517 nan 8.380 nan 0.000 0.424 202 G N 0.454 109.288 108.800 0.057 0.000 2.418 202 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.217 202 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.217 202 G C 1.560 176.486 174.900 0.043 0.000 1.158 202 G CA 1.087 46.212 45.100 0.041 0.000 0.771 202 G HN 0.447 nan 8.290 nan 0.000 0.545 203 A N -0.142 122.706 122.820 0.046 0.000 2.066 203 A HA 0.220 4.540 4.320 -0.000 0.000 0.218 203 A C 2.229 179.843 177.584 0.051 0.000 1.157 203 A CA 1.065 53.122 52.037 0.032 0.000 0.670 203 A CB -0.222 18.782 19.000 0.006 0.000 0.804 203 A HN 0.337 nan 8.150 nan 0.000 0.453 204 L N -0.676 120.595 121.223 0.080 0.000 2.156 204 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 204 L C 2.064 178.978 176.870 0.073 0.000 1.095 204 L CA 1.849 56.751 54.840 0.104 0.000 0.770 204 L CB -0.634 41.510 42.059 0.142 0.000 0.914 204 L HN 0.224 nan 8.230 nan 0.000 0.439 205 K N -1.183 119.249 120.400 0.055 0.000 2.026 205 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 205 K C 1.959 178.582 176.600 0.039 0.000 1.048 205 K CA 1.930 58.239 56.287 0.036 0.000 0.929 205 K CB -0.625 31.894 32.500 0.031 0.000 0.713 205 K HN 0.269 nan 8.250 nan 0.000 0.439 206 T N 1.086 115.664 114.554 0.040 0.000 2.759 206 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 206 T C 1.435 176.166 174.700 0.053 0.000 1.042 206 T CA 1.028 63.151 62.100 0.038 0.000 1.140 206 T CB -0.153 68.731 68.868 0.027 0.000 0.864 206 T HN -0.037 nan 8.240 nan 0.000 0.455 207 L N 0.641 121.906 121.223 0.071 0.000 2.217 207 L HA 0.143 4.483 4.340 -0.000 0.000 0.211 207 L C 2.451 179.413 176.870 0.153 0.000 1.107 207 L CA 1.371 56.277 54.840 0.110 0.000 0.783 207 L CB -0.647 41.491 42.059 0.132 0.000 0.919 207 L HN 0.139 nan 8.230 nan 0.000 0.442 208 R N -0.860 119.705 120.500 0.109 0.000 2.153 208 R HA -0.051 4.288 4.340 -0.000 0.000 0.218 208 R C 1.913 178.255 176.300 0.071 0.000 1.072 208 R CA 0.768 56.916 56.100 0.081 0.000 0.990 208 R CB 0.053 30.334 30.300 -0.031 0.000 0.889 208 R HN 0.443 nan 8.270 nan 0.000 0.452 209 E N 0.587 120.821 120.200 0.056 0.000 2.170 209 E HA -0.102 4.247 4.350 -0.000 0.000 0.191 209 E C 1.049 177.679 176.600 0.050 0.000 0.981 209 E CA 0.947 57.373 56.400 0.043 0.000 0.830 209 E CB 0.096 29.815 29.700 0.032 0.000 0.775 209 E HN 0.350 nan 8.360 nan 0.000 0.470 210 N N -0.590 118.145 118.700 0.059 0.000 2.336 210 N HA 0.043 4.782 4.740 -0.000 0.000 0.189 210 N C 1.039 176.590 175.510 0.067 0.000 1.113 210 N CA 0.848 53.931 53.050 0.054 0.000 0.858 210 N CB 0.888 39.402 38.487 0.045 0.000 0.970 210 N HN 0.148 nan 8.380 nan 0.000 0.471 211 G N -1.230 107.626 108.800 0.093 0.000 2.175 211 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.244 211 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.244 211 G C 0.965 175.947 174.900 0.137 0.000 0.982 211 G CA 0.596 45.761 45.100 0.110 0.000 0.641 211 G HN 0.377 nan 8.290 nan 0.000 0.527 212 T N -0.393 114.245 114.554 0.139 0.000 2.857 212 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 212 T C 1.781 176.593 174.700 0.185 0.000 1.048 212 T CA 1.639 63.817 62.100 0.130 0.000 1.139 212 T CB -0.188 68.737 68.868 0.095 0.000 0.874 212 T HN 0.503 nan 8.240 nan 0.000 0.455 213 Y N 3.077 123.459 120.300 0.136 0.000 2.070 213 Y HA -0.250 4.300 4.550 -0.001 0.000 0.280 213 Y C 2.576 178.654 175.900 0.296 0.000 1.148 213 Y CA 1.706 59.936 58.100 0.216 0.000 1.125 213 Y CB -0.561 38.032 38.460 0.222 0.000 0.975 213 Y HN 0.098 nan 8.280 nan 0.000 0.492 214 N N 0.382 119.314 118.700 0.387 0.000 2.091 214 N HA -0.230 4.509 4.740 -0.000 0.000 0.193 214 N C 1.489 177.128 175.510 0.215 0.000 1.021 214 N CA 2.046 55.263 53.050 0.277 0.000 0.862 214 N CB -0.210 38.403 38.487 0.209 0.000 1.018 214 N HN 0.515 nan 8.380 nan 0.000 0.429 215 E N 0.294 120.595 120.200 0.169 0.000 2.285 215 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 215 E C 2.158 178.841 176.600 0.139 0.000 0.997 215 E CA 0.093 56.573 56.400 0.132 0.000 0.845 215 E CB 0.026 29.780 29.700 0.089 0.000 0.782 215 E HN 0.539 nan 8.360 nan 0.000 0.491 216 I N 0.121 120.780 120.570 0.149 0.000 2.353 216 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 216 I C 2.295 178.647 176.117 0.392 0.000 1.119 216 I CA 0.695 62.105 61.300 0.183 0.000 1.417 216 I CB -0.189 37.834 38.000 0.038 0.000 1.078 216 I HN 0.033 nan 8.210 nan 0.000 0.421 217 Y N 1.912 122.388 120.300 0.293 0.000 2.128 217 Y HA -0.333 4.217 4.550 -0.000 0.000 0.284 217 Y C 2.545 178.660 175.900 0.359 0.000 1.154 217 Y CA 1.914 60.279 58.100 0.441 0.000 1.149 217 Y CB -0.223 38.368 38.460 0.220 0.000 0.976 217 Y HN -0.045 nan 8.280 nan 0.000 0.505 218 K N 0.553 121.234 120.400 0.469 0.000 2.147 218 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 218 K C 2.239 178.915 176.600 0.125 0.000 1.049 218 K CA 1.419 57.886 56.287 0.299 0.000 0.936 218 K CB -0.199 32.410 32.500 0.181 0.000 0.722 218 K HN 0.246 nan 8.250 nan 0.000 0.446 219 K N -0.895 119.524 120.400 0.032 0.000 2.057 219 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 219 K C 1.276 177.593 176.600 -0.472 0.000 1.049 219 K CA 1.760 57.895 56.287 -0.253 0.000 0.931 219 K CB -0.114 32.174 32.500 -0.353 0.000 0.714 219 K HN 0.252 nan 8.250 nan 0.000 0.440 220 W N -1.191 120.015 121.300 -0.157 0.000 2.872 220 W HA 0.159 4.819 4.660 0.000 0.000 0.266 220 W C 0.839 177.017 176.519 -0.568 0.000 1.276 220 W CA -0.324 56.742 57.345 -0.465 0.000 1.471 220 W CB 0.410 29.337 29.460 -0.888 0.000 1.071 220 W HN -0.032 nan 8.180 nan 0.000 0.619 221 F N -0.410 119.648 119.950 0.180 0.000 2.729 221 F HA 0.404 4.930 4.527 -0.001 0.000 0.315 221 F C 1.681 177.575 175.800 0.158 0.000 1.102 221 F CA -0.014 58.078 58.000 0.154 0.000 1.204 221 F CB 0.057 39.086 39.000 0.049 0.000 1.052 221 F HN -0.081 nan 8.300 nan 0.000 0.551 222 G N 1.758 110.700 108.800 0.237 0.000 2.296 222 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.282 222 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.282 222 G C 0.222 175.230 174.900 0.181 0.000 1.014 222 G CA 1.023 46.215 45.100 0.153 0.000 0.812 222 G HN 0.500 nan 8.290 nan 0.000 0.508 223 T N -3.959 110.760 114.554 0.275 0.000 2.637 223 T HA 0.657 5.006 4.350 -0.000 0.000 0.303 223 T C -0.703 174.113 174.700 0.192 0.000 1.288 223 T CA -0.798 61.420 62.100 0.195 0.000 1.040 223 T CB 1.952 70.920 68.868 0.165 0.000 1.644 223 T HN 0.104 nan 8.240 nan 0.000 0.480 224 E N 0.000 120.191 120.200 -0.014 0.000 2.725 224 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 224 E CA 0.000 56.288 56.400 -0.187 0.000 0.976 224 E CB 0.000 29.644 29.700 -0.094 0.000 0.812 224 E HN 0.000 nan 8.360 nan 0.000 0.440