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 3fn3_1_A DATA FIRST_RESID 18 DATA SEQUENCE MFTVTVPKDL YVVEYGSNMT IEcKFPVEKQ LDLAALIVYW EMEDKNIIQF DATA SEQUENCE VHGEEDLKVQ HSSYRQRARL LKDQLSLGNA ALQITDVKLQ DAGVYRcMIS DATA SEQUENCE YGGADYKRIT VKVNAPYNKI NQRILVVDPV TSEHELTcQA EGYPKAEVIW DATA SEQUENCE TSSDHQVLSG KTTTTNSKRE EKLFNVTSTL RINTTTNEIF YcTFRRLDPE DATA SEQUENCE ENHTAELVIP ELPLA 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 18 M HA 0.000 nan 4.480 nan 0.000 0.227 18 M C 0.000 176.421 176.300 0.202 0.000 1.140 18 M CA 0.000 55.357 55.300 0.094 0.000 0.988 18 M CB 0.000 32.635 32.600 0.058 0.000 1.302 19 F N 2.383 122.338 119.950 0.009 0.000 2.158 19 F HA 0.084 4.611 4.527 -0.000 0.000 0.514 19 F C -1.218 174.595 175.800 0.021 0.000 1.280 19 F CA 0.913 58.929 58.000 0.026 0.000 1.650 19 F CB -0.761 38.257 39.000 0.031 0.000 2.635 19 F HN 0.643 nan 8.300 nan 0.000 0.725 20 T N 3.677 118.016 114.554 -0.358 0.000 2.933 20 T HA 0.716 5.066 4.350 -0.000 0.000 0.305 20 T C -0.759 173.765 174.700 -0.293 0.000 1.092 20 T CA -0.889 61.092 62.100 -0.199 0.000 1.008 20 T CB 1.909 70.726 68.868 -0.084 0.000 1.102 20 T HN 0.567 nan 8.240 nan 0.000 0.469 21 V N 2.203 122.041 119.914 -0.127 0.000 2.498 21 V HA 0.636 4.756 4.120 -0.000 0.000 0.279 21 V C 0.478 176.560 176.094 -0.020 0.000 1.048 21 V CA -0.017 62.251 62.300 -0.054 0.000 0.967 21 V CB 1.462 33.291 31.823 0.010 0.000 0.988 21 V HN 1.147 nan 8.190 nan 0.000 0.473 22 T N 4.533 119.093 114.554 0.011 0.000 2.876 22 T HA 0.596 4.946 4.350 -0.000 0.000 0.289 22 T C -1.222 173.519 174.700 0.068 0.000 1.014 22 T CA -0.367 61.747 62.100 0.024 0.000 0.986 22 T CB 1.639 70.504 68.868 -0.005 0.000 1.021 22 T HN 0.363 nan 8.240 nan 0.000 0.458 23 V N 7.463 127.422 119.914 0.075 0.000 2.384 23 V HA 0.384 4.504 4.120 -0.000 0.000 0.287 23 V C -1.473 174.675 176.094 0.090 0.000 1.020 23 V CA -1.806 60.563 62.300 0.115 0.000 0.850 23 V CB 1.846 33.751 31.823 0.137 0.000 0.987 23 V HN 0.833 nan 8.190 nan 0.000 0.436 24 P HA -0.071 nan 4.420 nan 0.000 0.219 24 P C -0.313 176.983 177.300 -0.007 0.000 1.146 24 P CA 1.017 64.146 63.100 0.049 0.000 0.808 24 P CB 0.057 31.797 31.700 0.068 0.000 0.779 25 K N -2.427 117.972 120.400 -0.000 0.000 2.572 25 K HA 0.193 4.513 4.320 -0.000 0.000 0.263 25 K C -0.827 175.785 176.600 0.020 0.000 0.932 25 K CA -0.617 55.623 56.287 -0.079 0.000 0.838 25 K CB 0.929 33.255 32.500 -0.289 0.000 1.366 25 K HN -0.403 nan 8.250 nan 0.000 0.425 26 D N 0.593 121.012 120.400 0.030 0.000 2.106 26 D HA -0.133 4.507 4.640 -0.000 0.000 0.191 26 D C 0.168 176.542 176.300 0.123 0.000 0.997 26 D CA 1.631 55.683 54.000 0.088 0.000 0.834 26 D CB 0.107 40.943 40.800 0.060 0.000 0.956 26 D HN 0.348 nan 8.370 nan 0.000 0.448 27 L N -0.125 121.119 121.223 0.035 0.000 2.333 27 L HA 0.386 4.726 4.340 -0.000 0.000 0.280 27 L C -1.817 175.044 176.870 -0.015 0.000 1.004 27 L CA -0.783 54.100 54.840 0.071 0.000 0.820 27 L CB 1.191 43.272 42.059 0.038 0.000 1.247 27 L HN -0.110 nan 8.230 nan 0.000 0.416 28 Y N 4.043 124.351 120.300 0.013 0.000 2.331 28 Y HA 0.556 5.106 4.550 0.000 0.000 0.334 28 Y C -0.272 175.631 175.900 0.005 0.000 0.960 28 Y CA -0.936 57.161 58.100 -0.005 0.000 1.130 28 Y CB 2.018 40.452 38.460 -0.044 0.000 1.164 28 Y HN 0.258 nan 8.280 nan 0.000 0.458 29 V N 5.522 125.519 119.914 0.140 0.000 2.385 29 V HA 0.433 4.553 4.120 -0.000 0.000 0.269 29 V C -0.063 176.094 176.094 0.105 0.000 1.043 29 V CA -0.613 61.752 62.300 0.108 0.000 0.906 29 V CB 0.707 32.577 31.823 0.080 0.000 0.995 29 V HN 0.571 nan 8.190 nan 0.000 0.467 30 V N 3.542 123.509 119.914 0.088 0.000 2.994 30 V HA 0.520 4.639 4.120 -0.000 0.000 0.318 30 V C -0.008 176.124 176.094 0.063 0.000 1.085 30 V CA -0.972 61.363 62.300 0.059 0.000 0.998 30 V CB 2.218 34.047 31.823 0.009 0.000 1.063 30 V HN 0.755 nan 8.190 nan 0.000 0.447 31 E N 0.934 121.160 120.200 0.044 0.000 2.134 31 E HA 0.256 4.605 4.350 -0.000 0.000 0.278 31 E C -1.282 175.355 176.600 0.062 0.000 0.959 31 E CA -0.598 55.839 56.400 0.062 0.000 0.783 31 E CB 1.331 31.053 29.700 0.037 0.000 1.095 31 E HN 0.620 nan 8.360 nan 0.000 0.399 32 Y N 2.250 122.535 120.300 -0.025 0.000 2.890 32 Y HA -0.038 4.512 4.550 -0.000 0.000 0.341 32 Y C 1.488 177.357 175.900 -0.051 0.000 1.269 32 Y CA 2.042 60.117 58.100 -0.042 0.000 1.517 32 Y CB 0.503 38.934 38.460 -0.049 0.000 1.314 32 Y HN 0.844 nan 8.280 nan 0.000 0.622 33 G N 2.992 111.309 108.800 -0.805 0.000 2.200 33 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.268 33 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.268 33 G C 0.451 175.208 174.900 -0.239 0.000 0.986 33 G CA 0.699 45.480 45.100 -0.531 0.000 0.677 33 G HN 0.844 nan 8.290 nan 0.000 0.532 34 S N -0.727 114.870 115.700 -0.172 0.000 2.666 34 S HA 0.650 5.120 4.470 -0.000 0.000 0.279 34 S C 0.276 174.808 174.600 -0.115 0.000 1.149 34 S CA -0.443 57.693 58.200 -0.107 0.000 1.020 34 S CB 0.498 63.661 63.200 -0.061 0.000 1.127 34 S HN 0.335 nan 8.310 nan 0.000 0.537 35 N N 1.335 119.980 118.700 -0.091 0.000 2.405 35 N HA 0.408 5.148 4.740 -0.000 0.000 0.299 35 N C -1.000 174.445 175.510 -0.109 0.000 1.075 35 N CA -0.254 52.736 53.050 -0.100 0.000 0.884 35 N CB 1.272 39.705 38.487 -0.089 0.000 1.194 35 N HN 0.562 nan 8.380 nan 0.000 0.491 36 M N 0.794 120.307 119.600 -0.146 0.000 2.294 36 M HA 0.372 4.852 4.480 -0.000 0.000 0.335 36 M C -0.980 175.169 176.300 -0.252 0.000 1.079 36 M CA -0.293 54.886 55.300 -0.201 0.000 0.982 36 M CB 1.063 33.513 32.600 -0.250 0.000 1.651 36 M HN 0.333 nan 8.290 nan 0.000 0.437 37 T N 6.237 120.630 114.554 -0.269 0.000 2.963 37 T HA 0.485 4.835 4.350 -0.000 0.000 0.328 37 T C -0.510 173.940 174.700 -0.416 0.000 1.048 37 T CA -0.559 61.370 62.100 -0.285 0.000 1.033 37 T CB 0.208 68.989 68.868 -0.145 0.000 1.010 37 T HN 0.642 nan 8.240 nan 0.000 0.469 38 I N -0.086 120.136 120.570 -0.580 0.000 2.525 38 I HA 0.771 4.941 4.170 -0.000 0.000 0.301 38 I C -0.480 175.509 176.117 -0.213 0.000 0.992 38 I CA -0.909 60.002 61.300 -0.649 0.000 1.162 38 I CB 1.985 39.458 38.000 -0.878 0.000 1.332 38 I HN 0.331 nan 8.210 nan 0.000 0.458 39 E N 4.307 124.567 120.200 0.101 0.000 2.210 39 E HA 0.495 4.845 4.350 -0.000 0.000 0.266 39 E C -1.644 175.176 176.600 0.366 0.000 0.883 39 E CA -0.669 55.890 56.400 0.265 0.000 0.761 39 E CB 2.264 32.087 29.700 0.204 0.000 1.156 39 E HN 0.631 nan 8.360 nan 0.000 0.412 40 c N 3.412 122.238 118.600 0.377 0.000 2.379 40 c HA 0.438 5.008 4.570 -0.000 0.000 0.323 40 c C -0.287 173.962 174.090 0.265 0.000 1.262 40 c CA -0.849 55.611 56.329 0.218 0.000 1.581 40 c CB 0.356 42.859 42.510 -0.010 0.000 2.221 40 c HN 0.589 nan 8.230 nan 0.000 0.497 41 K N 2.824 123.364 120.400 0.233 0.000 2.203 41 K HA 0.815 5.135 4.320 -0.000 0.000 0.251 41 K C -0.939 175.838 176.600 0.296 0.000 0.944 41 K CA -0.227 56.222 56.287 0.269 0.000 0.829 41 K CB 2.045 34.607 32.500 0.102 0.000 1.125 41 K HN 0.765 nan 8.250 nan 0.000 0.430 42 F N -1.284 118.630 119.950 -0.059 0.000 2.678 42 F HA 0.436 4.962 4.527 -0.000 0.000 0.308 42 F C -2.989 172.772 175.800 -0.065 0.000 1.118 42 F CA -2.780 55.142 58.000 -0.129 0.000 0.959 42 F CB 0.954 39.950 39.000 -0.007 0.000 1.305 42 F HN 0.218 nan 8.300 nan 0.000 0.443 43 P HA 0.205 nan 4.420 nan 0.000 0.266 43 P C -0.873 176.444 177.300 0.029 0.000 1.215 43 P CA -0.163 62.886 63.100 -0.085 0.000 0.763 43 P CB 1.206 32.904 31.700 -0.003 0.000 0.806 44 V N 4.596 124.454 119.914 -0.093 0.000 2.304 44 V HA 0.135 4.255 4.120 -0.000 0.000 0.278 44 V C 0.333 176.469 176.094 0.069 0.000 1.018 44 V CA -0.597 61.722 62.300 0.030 0.000 0.814 44 V CB 0.986 32.706 31.823 -0.172 0.000 1.021 44 V HN 0.434 nan 8.190 nan 0.000 0.440 45 E N 4.282 124.568 120.200 0.144 0.000 2.257 45 E HA 0.150 4.500 4.350 -0.000 0.000 0.278 45 E C 0.911 177.560 176.600 0.081 0.000 1.049 45 E CA -0.043 56.409 56.400 0.088 0.000 0.876 45 E CB 0.975 30.724 29.700 0.080 0.000 1.035 45 E HN 0.600 nan 8.360 nan 0.000 0.419 46 K N 2.053 122.482 120.400 0.047 0.000 8.035 46 K HA -0.362 3.958 4.320 -0.000 0.000 0.472 46 K C 0.045 176.674 176.600 0.050 0.000 0.607 46 K CA 2.087 58.398 56.287 0.039 0.000 1.544 46 K CB -0.299 32.222 32.500 0.035 0.000 1.045 46 K HN 0.484 nan 8.250 nan 0.000 0.979 47 Q N -0.145 119.702 119.800 0.077 0.000 2.348 47 Q HA 0.574 4.914 4.340 -0.000 0.000 0.271 47 Q C -1.325 174.764 176.000 0.148 0.000 1.067 47 Q CA -0.493 55.363 55.803 0.089 0.000 0.839 47 Q CB 1.838 30.624 28.738 0.080 0.000 1.354 47 Q HN 0.333 nan 8.270 nan 0.000 0.447 48 L N 1.552 122.844 121.223 0.115 0.000 2.275 48 L HA 0.526 4.866 4.340 -0.000 0.000 0.288 48 L C -1.247 175.719 176.870 0.161 0.000 1.046 48 L CA 0.019 54.934 54.840 0.126 0.000 0.805 48 L CB 0.933 43.013 42.059 0.034 0.000 1.193 48 L HN 0.479 nan 8.230 nan 0.000 0.426 49 D N 2.941 123.495 120.400 0.258 0.000 2.498 49 D HA 0.338 4.978 4.640 -0.000 0.000 0.247 49 D C 0.553 176.996 176.300 0.238 0.000 1.070 49 D CA -0.354 53.769 54.000 0.206 0.000 0.842 49 D CB 1.837 42.732 40.800 0.159 0.000 1.361 49 D HN 0.509 nan 8.370 nan 0.000 0.484 50 L N 2.317 123.633 121.223 0.153 0.000 2.209 50 L HA 0.148 4.488 4.340 -0.000 0.000 0.207 50 L C 2.412 179.357 176.870 0.125 0.000 1.094 50 L CA 0.781 55.693 54.840 0.119 0.000 0.790 50 L CB -0.371 41.730 42.059 0.070 0.000 0.932 50 L HN 0.485 nan 8.230 nan 0.000 0.447 51 A N 0.780 123.685 122.820 0.141 0.000 1.927 51 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 51 A C 2.530 180.243 177.584 0.214 0.000 1.185 51 A CA 2.165 54.315 52.037 0.189 0.000 0.639 51 A CB -0.857 18.191 19.000 0.081 0.000 0.820 51 A HN 0.399 nan 8.150 nan 0.000 0.451 52 A N -1.654 121.285 122.820 0.198 0.000 2.067 52 A HA 0.233 4.553 4.320 -0.000 0.000 0.219 52 A C 1.002 178.706 177.584 0.200 0.000 1.158 52 A CA 0.923 53.075 52.037 0.190 0.000 0.661 52 A CB -0.397 18.734 19.000 0.218 0.000 0.801 52 A HN 0.584 nan 8.150 nan 0.000 0.452 53 L N 1.151 122.490 121.223 0.193 0.000 2.292 53 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 53 L C -0.733 176.155 176.870 0.029 0.000 1.065 53 L CA -0.259 54.674 54.840 0.154 0.000 0.806 53 L CB 0.982 43.117 42.059 0.127 0.000 1.175 53 L HN 0.176 nan 8.230 nan 0.000 0.431 54 I N 6.835 127.424 120.570 0.033 0.000 2.354 54 I HA 0.329 4.499 4.170 -0.000 0.000 0.286 54 I C -0.558 175.575 176.117 0.027 0.000 1.007 54 I CA -0.533 60.776 61.300 0.015 0.000 1.167 54 I CB 1.393 39.390 38.000 -0.005 0.000 1.320 54 I HN 0.223 nan 8.210 nan 0.000 0.458 55 V N 7.433 127.417 119.914 0.117 0.000 2.435 55 V HA 0.427 4.547 4.120 -0.000 0.000 0.290 55 V C -0.924 175.247 176.094 0.129 0.000 1.030 55 V CA -0.811 61.522 62.300 0.056 0.000 0.881 55 V CB 1.924 33.800 31.823 0.089 0.000 0.983 55 V HN 0.635 nan 8.190 nan 0.000 0.445 56 Y N 3.850 124.057 120.300 -0.154 0.000 2.330 56 Y HA 0.564 5.114 4.550 0.000 0.000 0.324 56 Y C -1.409 174.379 175.900 -0.186 0.000 1.093 56 Y CA -0.782 57.267 58.100 -0.084 0.000 1.103 56 Y CB 1.360 39.776 38.460 -0.074 0.000 1.183 56 Y HN 0.695 nan 8.280 nan 0.000 0.433 57 W N 5.073 126.249 121.300 -0.207 0.000 2.639 57 W HA 0.679 5.339 4.660 0.000 0.000 0.347 57 W C -0.596 175.761 176.519 -0.271 0.000 1.067 57 W CA -0.486 56.784 57.345 -0.125 0.000 1.218 57 W CB 1.803 31.178 29.460 -0.142 0.000 1.393 57 W HN 0.474 nan 8.180 nan 0.000 0.557 58 E N 3.159 123.485 120.200 0.211 0.000 2.422 58 E HA 0.248 4.598 4.350 -0.000 0.000 0.289 58 E C -1.855 174.749 176.600 0.006 0.000 0.985 58 E CA -0.645 55.788 56.400 0.055 0.000 0.812 58 E CB 1.824 31.679 29.700 0.259 0.000 1.226 58 E HN 0.572 nan 8.360 nan 0.000 0.419 59 M N 3.378 122.872 119.600 -0.177 0.000 2.457 59 M HA 0.322 4.802 4.480 -0.000 0.000 0.300 59 M C -0.959 175.220 176.300 -0.201 0.000 1.141 59 M CA -0.132 54.959 55.300 -0.349 0.000 0.901 59 M CB 1.674 33.765 32.600 -0.848 0.000 1.687 59 M HN 0.712 nan 8.290 nan 0.000 0.449 60 E N 2.902 123.006 120.200 -0.159 0.000 2.038 60 E HA -0.260 4.090 4.350 -0.000 0.000 0.181 60 E C -0.409 176.162 176.600 -0.048 0.000 1.383 60 E CA 1.075 57.422 56.400 -0.089 0.000 0.677 60 E CB -1.100 28.545 29.700 -0.090 0.000 1.051 60 E HN 0.797 nan 8.360 nan 0.000 0.317 61 D N -1.823 118.563 120.400 -0.024 0.000 2.880 61 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 61 D C -0.239 176.095 176.300 0.055 0.000 1.059 61 D CA 1.769 55.782 54.000 0.022 0.000 1.019 61 D CB -0.521 40.291 40.800 0.020 0.000 1.112 61 D HN 0.376 nan 8.370 nan 0.000 0.424 62 K N 1.329 121.741 120.400 0.020 0.000 2.297 62 K HA 0.179 4.499 4.320 -0.000 0.000 0.286 62 K C 0.470 177.066 176.600 -0.007 0.000 1.053 62 K CA -0.321 55.998 56.287 0.053 0.000 0.940 62 K CB 0.780 33.245 32.500 -0.059 0.000 1.019 62 K HN 0.089 nan 8.250 nan 0.000 0.475 63 N N 4.063 122.781 118.700 0.029 0.000 2.438 63 N HA -0.016 4.724 4.740 -0.000 0.000 0.267 63 N C 0.263 175.638 175.510 -0.225 0.000 1.222 63 N CA 0.061 53.025 53.050 -0.144 0.000 0.930 63 N CB 0.511 38.914 38.487 -0.140 0.000 1.083 63 N HN 0.514 nan 8.380 nan 0.000 0.476 64 I N 3.527 123.865 120.570 -0.386 0.000 2.494 64 I HA 0.082 4.252 4.170 -0.000 0.000 0.250 64 I C 0.402 176.358 176.117 -0.268 0.000 1.112 64 I CA 0.659 61.644 61.300 -0.524 0.000 1.438 64 I CB 0.164 37.765 38.000 -0.665 0.000 1.111 64 I HN 0.471 nan 8.210 nan 0.000 0.431 65 I N 0.658 121.093 120.570 -0.224 0.000 2.722 65 I HA 0.230 4.399 4.170 -0.000 0.000 0.292 65 I C -0.970 175.045 176.117 -0.170 0.000 1.267 65 I CA -0.306 60.932 61.300 -0.103 0.000 1.036 65 I CB 2.000 40.028 38.000 0.047 0.000 1.281 65 I HN 0.127 nan 8.210 nan 0.000 0.423 66 Q N 5.697 125.466 119.800 -0.053 0.000 2.397 66 Q HA 0.387 4.727 4.340 -0.000 0.000 0.260 66 Q C -2.083 174.022 176.000 0.174 0.000 1.002 66 Q CA -0.456 55.358 55.803 0.019 0.000 0.716 66 Q CB 1.449 30.190 28.738 0.005 0.000 1.258 66 Q HN 0.429 nan 8.270 nan 0.000 0.477 67 F N 4.397 124.356 119.950 0.014 0.000 2.371 67 F HA 0.558 5.085 4.527 -0.000 0.000 0.363 67 F C -1.222 174.575 175.800 -0.004 0.000 1.122 67 F CA -0.582 57.426 58.000 0.013 0.000 1.129 67 F CB 1.053 40.065 39.000 0.019 0.000 1.173 67 F HN 0.334 nan 8.300 nan 0.000 0.489 68 V N 5.270 124.945 119.914 -0.399 0.000 2.733 68 V HA 0.218 4.338 4.120 -0.000 0.000 0.306 68 V C -0.470 175.367 176.094 -0.429 0.000 1.084 68 V CA -1.057 61.009 62.300 -0.391 0.000 0.905 68 V CB 1.676 33.335 31.823 -0.272 0.000 1.010 68 V HN 0.785 nan 8.190 nan 0.000 0.424 69 H N 3.216 122.108 119.070 -0.297 0.000 2.626 69 H HA -0.217 4.339 4.556 -0.000 0.000 0.317 69 H C 1.432 176.572 175.328 -0.313 0.000 1.140 69 H CA 0.670 56.583 56.048 -0.226 0.000 1.134 69 H CB -0.679 29.010 29.762 -0.122 0.000 1.486 69 H HN 1.453 nan 8.280 nan 0.000 0.417 70 G N -0.019 108.477 108.800 -0.507 0.000 2.212 70 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 70 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 70 G C 0.102 174.882 174.900 -0.200 0.000 1.002 70 G CA 1.161 45.993 45.100 -0.447 0.000 0.729 70 G HN 0.679 nan 8.290 nan 0.000 0.517 71 E N -0.922 119.094 120.200 -0.308 0.000 2.393 71 E HA 0.588 4.938 4.350 -0.000 0.000 0.265 71 E C -0.939 175.730 176.600 0.115 0.000 0.941 71 E CA -0.942 55.483 56.400 0.041 0.000 0.801 71 E CB 0.991 30.709 29.700 0.030 0.000 1.313 71 E HN 0.212 nan 8.360 nan 0.000 0.435 72 E N 0.669 120.998 120.200 0.216 0.000 2.176 72 E HA 0.275 4.625 4.350 -0.000 0.000 0.267 72 E C -1.592 175.070 176.600 0.104 0.000 0.893 72 E CA -0.606 55.933 56.400 0.231 0.000 0.761 72 E CB 1.342 31.173 29.700 0.219 0.000 1.133 72 E HN 0.187 nan 8.360 nan 0.000 0.409 73 D N 2.944 123.388 120.400 0.074 0.000 2.393 73 D HA 0.102 4.742 4.640 -0.000 0.000 0.232 73 D C 0.396 176.717 176.300 0.034 0.000 1.192 73 D CA -0.119 53.906 54.000 0.041 0.000 0.882 73 D CB 0.516 41.333 40.800 0.028 0.000 1.038 73 D HN 0.251 nan 8.370 nan 0.000 0.499 74 L N 3.228 124.472 121.223 0.034 0.000 2.179 74 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 74 L C 2.143 179.027 176.870 0.023 0.000 1.096 74 L CA 1.066 55.924 54.840 0.029 0.000 0.779 74 L CB -0.786 41.291 42.059 0.029 0.000 0.922 74 L HN 0.512 nan 8.230 nan 0.000 0.443 75 K N -0.009 120.404 120.400 0.021 0.000 2.286 75 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 75 K C 1.558 178.167 176.600 0.016 0.000 1.045 75 K CA 0.982 57.278 56.287 0.016 0.000 0.935 75 K CB 0.316 32.825 32.500 0.015 0.000 0.737 75 K HN 0.210 nan 8.250 nan 0.000 0.460 76 V N 0.190 120.116 119.914 0.020 0.000 3.661 76 V HA 0.003 4.123 4.120 -0.000 0.000 0.271 76 V C 0.785 176.894 176.094 0.025 0.000 1.315 76 V CA -0.054 62.261 62.300 0.025 0.000 1.072 76 V CB 0.201 32.046 31.823 0.036 0.000 0.830 76 V HN 0.284 nan 8.190 nan 0.000 0.443 77 Q N 1.831 121.645 119.800 0.024 0.000 2.244 77 Q HA -0.062 4.278 4.340 -0.000 0.000 0.278 77 Q C 0.438 176.506 176.000 0.114 0.000 1.093 77 Q CA -0.078 55.753 55.803 0.046 0.000 0.916 77 Q CB 0.079 28.844 28.738 0.045 0.000 1.159 77 Q HN 0.601 nan 8.270 nan 0.000 0.384 78 H N 3.195 122.300 119.070 0.057 0.000 3.193 78 H HA -0.129 4.426 4.556 -0.000 0.000 0.306 78 H C 1.009 176.396 175.328 0.099 0.000 0.960 78 H CA 1.245 57.349 56.048 0.094 0.000 1.375 78 H CB 0.927 30.786 29.762 0.162 0.000 1.321 78 H HN 0.981 nan 8.280 nan 0.000 0.578 79 S N 2.802 118.439 115.700 -0.105 0.000 2.378 79 S HA -0.303 4.167 4.470 -0.000 0.000 0.229 79 S C 2.309 176.994 174.600 0.142 0.000 1.052 79 S CA 1.942 60.137 58.200 -0.009 0.000 1.084 79 S CB -0.884 62.243 63.200 -0.122 0.000 0.950 79 S HN 0.746 nan 8.310 nan 0.000 0.440 80 S N -0.279 115.628 115.700 0.346 0.000 2.528 80 S HA -0.032 4.438 4.470 -0.000 0.000 0.244 80 S C 1.123 175.649 174.600 -0.123 0.000 0.982 80 S CA 0.557 58.816 58.200 0.098 0.000 0.953 80 S CB -0.845 62.367 63.200 0.020 0.000 0.754 80 S HN 0.727 nan 8.310 nan 0.000 0.529 81 Y N 0.973 121.329 120.300 0.094 0.000 2.507 81 Y HA 0.406 4.956 4.550 0.000 0.000 0.254 81 Y C 1.057 176.958 175.900 0.002 0.000 1.171 81 Y CA -0.878 57.231 58.100 0.015 0.000 1.238 81 Y CB 0.271 38.729 38.460 -0.003 0.000 1.148 81 Y HN 0.150 nan 8.280 nan 0.000 0.525 82 R N 1.887 122.452 120.500 0.108 0.000 2.513 82 R HA -0.130 4.210 4.340 -0.000 0.000 0.333 82 R C 0.704 177.023 176.300 0.032 0.000 0.925 82 R CA 0.817 56.953 56.100 0.060 0.000 1.072 82 R CB -0.135 30.184 30.300 0.033 0.000 0.914 82 R HN 0.499 nan 8.270 nan 0.000 0.408 83 Q N 1.428 121.246 119.800 0.031 0.000 2.348 83 Q HA -0.326 4.014 4.340 -0.000 0.000 0.221 83 Q C 0.663 176.664 176.000 0.001 0.000 0.735 83 Q CA 2.063 57.872 55.803 0.010 0.000 1.351 83 Q CB -0.375 28.362 28.738 -0.000 0.000 1.640 83 Q HN 0.890 nan 8.270 nan 0.000 0.667 84 R N -1.421 119.090 120.500 0.018 0.000 2.237 84 R HA 0.482 4.822 4.340 -0.000 0.000 0.195 84 R C 0.452 176.765 176.300 0.021 0.000 0.956 84 R CA 0.702 56.805 56.100 0.005 0.000 1.029 84 R CB 0.577 30.865 30.300 -0.020 0.000 0.972 84 R HN 0.120 nan 8.270 nan 0.000 0.493 85 A N 1.604 124.456 122.820 0.052 0.000 2.331 85 A HA 0.693 5.013 4.320 -0.000 0.000 0.320 85 A C -0.936 176.614 177.584 -0.056 0.000 1.138 85 A CA -0.875 51.157 52.037 -0.010 0.000 0.790 85 A CB 1.078 20.077 19.000 -0.001 0.000 1.206 85 A HN 0.265 nan 8.150 nan 0.000 0.470 86 R N 0.518 120.957 120.500 -0.103 0.000 2.867 86 R HA 0.677 5.017 4.340 -0.000 0.000 0.268 86 R C -1.623 174.587 176.300 -0.149 0.000 1.014 86 R CA -0.822 55.219 56.100 -0.099 0.000 0.946 86 R CB 2.073 32.327 30.300 -0.077 0.000 1.208 86 R HN 0.572 nan 8.270 nan 0.000 0.477 87 L N 3.025 124.165 121.223 -0.138 0.000 2.329 87 L HA 0.468 4.808 4.340 -0.000 0.000 0.279 87 L C -0.414 176.357 176.870 -0.165 0.000 1.014 87 L CA -0.658 54.078 54.840 -0.174 0.000 0.814 87 L CB 1.549 43.479 42.059 -0.214 0.000 1.257 87 L HN 0.617 nan 8.230 nan 0.000 0.424 88 L N 2.385 123.523 121.223 -0.143 0.000 2.472 88 L HA 0.225 4.565 4.340 -0.000 0.000 0.273 88 L C 0.151 176.936 176.870 -0.142 0.000 1.254 88 L CA 0.040 54.814 54.840 -0.109 0.000 0.823 88 L CB 0.346 42.361 42.059 -0.072 0.000 1.096 88 L HN 0.799 nan 8.230 nan 0.000 0.521 89 K N -0.730 119.619 120.400 -0.085 0.000 2.511 89 K HA 0.049 4.369 4.320 -0.000 0.000 0.206 89 K C 1.368 177.957 176.600 -0.018 0.000 1.333 89 K CA 0.411 56.657 56.287 -0.069 0.000 0.957 89 K CB 0.336 32.824 32.500 -0.020 0.000 1.172 89 K HN 0.793 nan 8.250 nan 0.000 0.547 90 D N 1.896 122.288 120.400 -0.014 0.000 2.077 90 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 90 D C 1.637 177.941 176.300 0.006 0.000 0.986 90 D CA 1.228 55.228 54.000 0.000 0.000 0.829 90 D CB -0.381 40.416 40.800 -0.004 0.000 0.983 90 D HN 0.111 nan 8.370 nan 0.000 0.453 91 Q N -0.302 119.502 119.800 0.006 0.000 2.369 91 Q HA -0.012 4.328 4.340 -0.000 0.000 0.206 91 Q C 2.190 178.226 176.000 0.059 0.000 0.963 91 Q CA -0.058 55.758 55.803 0.023 0.000 0.894 91 Q CB 0.047 28.802 28.738 0.028 0.000 0.965 91 Q HN 0.190 nan 8.270 nan 0.000 0.475 92 L N 0.739 122.009 121.223 0.077 0.000 1.997 92 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 92 L C 2.246 179.162 176.870 0.077 0.000 1.074 92 L CA 1.795 56.733 54.840 0.163 0.000 0.763 92 L CB -1.458 40.670 42.059 0.115 0.000 0.890 92 L HN 0.117 nan 8.230 nan 0.000 0.434 93 S N -0.822 114.898 115.700 0.034 0.000 2.440 93 S HA -0.127 4.343 4.470 -0.000 0.000 0.240 93 S C 1.537 176.109 174.600 -0.047 0.000 1.014 93 S CA 0.887 59.088 58.200 0.002 0.000 0.980 93 S CB -0.212 62.997 63.200 0.015 0.000 0.775 93 S HN 0.385 nan 8.310 nan 0.000 0.499 94 L N 0.015 121.199 121.223 -0.066 0.000 2.965 94 L HA 0.361 4.701 4.340 -0.000 0.000 0.254 94 L C 1.182 177.929 176.870 -0.205 0.000 1.220 94 L CA -0.045 54.735 54.840 -0.100 0.000 1.023 94 L CB 0.010 42.037 42.059 -0.053 0.000 1.355 94 L HN 0.301 nan 8.230 nan 0.000 0.545 95 G N 1.173 109.737 108.800 -0.394 0.000 2.198 95 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 95 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 95 G C -0.132 174.477 174.900 -0.485 0.000 1.042 95 G CA 0.367 44.879 45.100 -0.980 0.000 0.791 95 G HN 0.592 nan 8.290 nan 0.000 0.502 96 N N -0.353 118.368 118.700 0.035 0.000 2.504 96 N HA 0.639 5.379 4.740 -0.000 0.000 0.280 96 N C 0.053 175.769 175.510 0.343 0.000 1.052 96 N CA 0.047 53.233 53.050 0.228 0.000 0.887 96 N CB 0.922 39.465 38.487 0.093 0.000 1.323 96 N HN 0.621 nan 8.380 nan 0.000 0.509 97 A N 2.828 125.890 122.820 0.403 0.000 2.310 97 A HA 0.692 5.012 4.320 -0.000 0.000 0.300 97 A C -0.260 177.530 177.584 0.343 0.000 1.269 97 A CA -0.479 51.729 52.037 0.286 0.000 0.909 97 A CB 0.177 19.248 19.000 0.119 0.000 1.144 97 A HN 0.681 nan 8.150 nan 0.000 0.540 98 A N 3.175 126.108 122.820 0.189 0.000 2.310 98 A HA 0.586 4.906 4.320 -0.000 0.000 0.304 98 A C -0.740 176.752 177.584 -0.154 0.000 1.231 98 A CA -0.470 51.593 52.037 0.042 0.000 0.799 98 A CB 0.498 19.500 19.000 0.003 0.000 1.162 98 A HN 1.223 nan 8.150 nan 0.000 0.486 99 L N 2.018 122.965 121.223 -0.460 0.000 2.265 99 L HA 0.446 4.786 4.340 -0.000 0.000 0.288 99 L C 0.045 176.601 176.870 -0.524 0.000 1.058 99 L CA 0.333 54.719 54.840 -0.757 0.000 0.809 99 L CB 1.169 42.214 42.059 -1.690 0.000 1.179 99 L HN 0.746 nan 8.230 nan 0.000 0.429 100 Q N 5.473 125.055 119.800 -0.364 0.000 2.331 100 Q HA 0.521 4.861 4.340 -0.000 0.000 0.267 100 Q C -1.527 174.340 176.000 -0.222 0.000 1.006 100 Q CA -0.537 55.106 55.803 -0.267 0.000 0.818 100 Q CB 1.578 30.207 28.738 -0.182 0.000 1.276 100 Q HN 0.744 nan 8.270 nan 0.000 0.450 101 I N 3.305 123.751 120.570 -0.206 0.000 2.418 101 I HA 0.244 4.413 4.170 -0.000 0.000 0.287 101 I C 0.227 176.277 176.117 -0.111 0.000 1.008 101 I CA -0.662 60.562 61.300 -0.127 0.000 1.104 101 I CB 2.077 40.025 38.000 -0.087 0.000 1.264 101 I HN 0.599 nan 8.210 nan 0.000 0.438 102 T N 0.750 115.252 114.554 -0.086 0.000 2.909 102 T HA 0.258 4.608 4.350 -0.000 0.000 0.289 102 T C 0.036 174.671 174.700 -0.108 0.000 1.005 102 T CA -0.511 61.534 62.100 -0.092 0.000 1.084 102 T CB 1.307 70.129 68.868 -0.076 0.000 0.975 102 T HN 0.691 nan 8.240 nan 0.000 0.509 103 D N 1.116 121.438 120.400 -0.129 0.000 3.205 103 D HA -0.167 4.473 4.640 -0.000 0.000 0.227 103 D C -0.368 175.802 176.300 -0.216 0.000 1.171 103 D CA 0.253 54.146 54.000 -0.178 0.000 0.929 103 D CB -1.113 39.592 40.800 -0.157 0.000 0.900 103 D HN 0.553 nan 8.370 nan 0.000 0.404 104 V N 3.992 123.767 119.914 -0.232 0.000 2.572 104 V HA 0.129 4.249 4.120 -0.000 0.000 0.291 104 V C 1.186 177.086 176.094 -0.323 0.000 1.039 104 V CA 0.167 62.343 62.300 -0.207 0.000 1.055 104 V CB 1.329 33.068 31.823 -0.139 0.000 0.969 104 V HN 0.251 nan 8.190 nan 0.000 0.482 105 K N 2.709 122.995 120.400 -0.190 0.000 2.210 105 K HA 0.416 4.736 4.320 -0.000 0.000 0.236 105 K C 0.707 177.343 176.600 0.059 0.000 1.016 105 K CA -0.860 55.362 56.287 -0.109 0.000 0.913 105 K CB 1.498 33.949 32.500 -0.081 0.000 1.141 105 K HN 0.370 nan 8.250 nan 0.000 0.462 106 L N 1.815 123.138 121.223 0.166 0.000 2.093 106 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 106 L C 1.910 178.788 176.870 0.013 0.000 1.085 106 L CA 1.778 56.667 54.840 0.082 0.000 0.755 106 L CB -0.358 41.690 42.059 -0.019 0.000 0.904 106 L HN 0.529 nan 8.230 nan 0.000 0.435 107 Q N -0.322 119.473 119.800 -0.009 0.000 2.112 107 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 107 Q C 1.729 177.728 176.000 -0.001 0.000 0.987 107 Q CA 1.830 57.615 55.803 -0.030 0.000 0.858 107 Q CB -0.550 28.148 28.738 -0.065 0.000 0.905 107 Q HN 0.445 nan 8.270 nan 0.000 0.420 108 D N 0.340 120.754 120.400 0.023 0.000 2.357 108 D HA -0.076 4.564 4.640 -0.000 0.000 0.216 108 D C 0.108 176.523 176.300 0.192 0.000 0.973 108 D CA 0.976 55.046 54.000 0.117 0.000 0.912 108 D CB -0.351 40.504 40.800 0.091 0.000 0.900 108 D HN 0.323 nan 8.370 nan 0.000 0.501 109 A N -0.191 122.698 122.820 0.116 0.000 2.386 109 A HA 0.565 4.885 4.320 -0.000 0.000 0.248 109 A C 1.059 178.719 177.584 0.127 0.000 1.082 109 A CA 0.617 52.733 52.037 0.132 0.000 0.789 109 A CB 0.562 19.609 19.000 0.078 0.000 1.025 109 A HN 0.318 nan 8.150 nan 0.000 0.490 110 G N -1.281 107.614 108.800 0.157 0.000 2.315 110 G HA2 0.403 4.363 3.960 -0.000 0.000 0.296 110 G HA3 0.403 4.363 3.960 -0.000 0.000 0.296 110 G C -1.083 173.928 174.900 0.185 0.000 1.289 110 G CA -0.296 44.867 45.100 0.104 0.000 0.996 110 G HN 1.648 nan 8.290 nan 0.000 0.487 111 V N 0.051 120.008 119.914 0.072 0.000 2.417 111 V HA 0.665 4.785 4.120 -0.000 0.000 0.291 111 V C -0.994 175.142 176.094 0.070 0.000 1.024 111 V CA -0.818 61.565 62.300 0.138 0.000 0.861 111 V CB 1.076 32.948 31.823 0.082 0.000 0.985 111 V HN 0.632 nan 8.190 nan 0.000 0.436 112 Y N 3.134 123.492 120.300 0.096 0.000 2.328 112 Y HA 0.583 5.132 4.550 -0.000 0.000 0.337 112 Y C 0.436 176.445 175.900 0.181 0.000 0.966 112 Y CA -0.730 57.455 58.100 0.142 0.000 1.136 112 Y CB 1.538 40.092 38.460 0.157 0.000 1.170 112 Y HN 0.559 nan 8.280 nan 0.000 0.470 113 R N 3.317 123.957 120.500 0.233 0.000 2.297 113 R HA 0.602 4.942 4.340 -0.000 0.000 0.308 113 R C -0.849 175.488 176.300 0.061 0.000 1.029 113 R CA -0.466 55.696 56.100 0.103 0.000 0.929 113 R CB 0.363 30.634 30.300 -0.049 0.000 1.046 113 R HN 0.914 nan 8.270 nan 0.000 0.461 114 c N 3.924 122.398 118.600 -0.209 0.000 2.358 114 c HA 0.697 5.267 4.570 -0.000 0.000 0.342 114 c C -0.209 173.670 174.090 -0.351 0.000 1.234 114 c CA -1.076 54.799 56.329 -0.758 0.000 1.969 114 c CB 1.100 42.756 42.510 -1.424 0.000 2.346 114 c HN 0.735 nan 8.230 nan 0.000 0.525 115 M N 3.916 123.319 119.600 -0.329 0.000 2.151 115 M HA 0.566 5.046 4.480 -0.000 0.000 0.290 115 M C -1.512 174.695 176.300 -0.156 0.000 0.965 115 M CA -0.351 54.874 55.300 -0.125 0.000 0.930 115 M CB 1.413 33.971 32.600 -0.071 0.000 1.560 115 M HN 0.860 nan 8.290 nan 0.000 0.438 116 I N 2.245 122.737 120.570 -0.129 0.000 2.474 116 I HA 0.379 4.549 4.170 -0.000 0.000 0.294 116 I C 0.015 176.130 176.117 -0.003 0.000 1.005 116 I CA -0.408 60.803 61.300 -0.149 0.000 1.113 116 I CB 2.278 40.082 38.000 -0.327 0.000 1.289 116 I HN 0.651 nan 8.210 nan 0.000 0.436 117 S N 5.833 121.537 115.700 0.006 0.000 2.524 117 S HA 0.371 4.841 4.470 -0.000 0.000 0.227 117 S C -1.551 173.106 174.600 0.096 0.000 1.304 117 S CA -0.388 57.827 58.200 0.026 0.000 1.185 117 S CB 0.175 63.363 63.200 -0.020 0.000 1.104 117 S HN 0.464 nan 8.310 nan 0.000 0.475 118 Y N 3.508 123.773 120.300 -0.058 0.000 2.555 118 Y HA 0.497 5.047 4.550 0.000 0.000 0.326 118 Y C 0.723 176.447 175.900 -0.294 0.000 0.984 118 Y CA -0.466 57.628 58.100 -0.010 0.000 1.298 118 Y CB 0.731 39.370 38.460 0.297 0.000 1.094 118 Y HN 0.934 nan 8.280 nan 0.000 0.500 119 G N 3.699 112.266 108.800 -0.388 0.000 2.396 119 G HA2 0.159 4.119 3.960 -0.000 0.000 0.288 119 G HA3 0.159 4.119 3.960 -0.000 0.000 0.288 119 G C 0.367 174.797 174.900 -0.782 0.000 0.926 119 G CA 0.885 45.695 45.100 -0.484 0.000 1.211 119 G HN 1.819 nan 8.290 nan 0.000 0.496 120 G N -1.668 106.697 108.800 -0.725 0.000 2.677 120 G HA2 0.596 4.556 3.960 -0.000 0.000 0.321 120 G HA3 0.596 4.556 3.960 -0.000 0.000 0.321 120 G C -0.261 174.356 174.900 -0.472 0.000 1.449 120 G CA 0.387 44.996 45.100 -0.818 0.000 1.064 120 G HN 2.030 nan 8.290 nan 0.000 0.627 121 A N 1.799 124.548 122.820 -0.117 0.000 2.301 121 A HA 0.840 5.160 4.320 -0.000 0.000 0.298 121 A C -0.060 177.596 177.584 0.121 0.000 1.185 121 A CA -0.063 51.991 52.037 0.029 0.000 0.830 121 A CB 1.481 20.476 19.000 -0.009 0.000 1.112 121 A HN 0.840 nan 8.150 nan 0.000 0.508 122 D N -0.392 120.109 120.400 0.168 0.000 2.610 122 D HA 0.678 5.318 4.640 -0.000 0.000 0.271 122 D C -1.263 175.070 176.300 0.054 0.000 1.174 122 D CA -0.035 53.985 54.000 0.034 0.000 0.949 122 D CB 1.519 42.350 40.800 0.051 0.000 1.430 122 D HN 0.568 nan 8.370 nan 0.000 0.467 123 Y N -1.714 118.584 120.300 -0.003 0.000 2.597 123 Y HA 0.710 5.260 4.550 0.000 0.000 0.340 123 Y C -1.005 174.880 175.900 -0.024 0.000 1.097 123 Y CA -0.992 57.081 58.100 -0.045 0.000 1.037 123 Y CB 1.468 39.895 38.460 -0.053 0.000 1.305 123 Y HN -0.028 nan 8.280 nan 0.000 0.463 124 K N 1.395 121.969 120.400 0.289 0.000 2.439 124 K HA 0.562 4.882 4.320 -0.000 0.000 0.260 124 K C -1.446 175.275 176.600 0.202 0.000 1.032 124 K CA -1.296 55.129 56.287 0.230 0.000 0.882 124 K CB 2.591 35.169 32.500 0.131 0.000 1.420 124 K HN 0.872 nan 8.250 nan 0.000 0.455 125 R N 1.227 121.839 120.500 0.187 0.000 2.545 125 R HA 0.388 4.728 4.340 -0.000 0.000 0.289 125 R C -0.683 175.736 176.300 0.199 0.000 1.327 125 R CA -0.464 55.741 56.100 0.174 0.000 1.040 125 R CB 0.679 31.060 30.300 0.135 0.000 1.176 125 R HN 0.438 nan 8.270 nan 0.000 0.518 126 I N 1.692 122.416 120.570 0.258 0.000 2.352 126 I HA 0.074 4.244 4.170 -0.000 0.000 0.290 126 I C 1.014 177.293 176.117 0.271 0.000 1.036 126 I CA 0.182 61.648 61.300 0.276 0.000 1.336 126 I CB 1.620 39.804 38.000 0.307 0.000 1.407 126 I HN 0.321 nan 8.210 nan 0.000 0.497 127 T N 6.060 120.753 114.554 0.232 0.000 2.889 127 T HA 0.536 4.886 4.350 -0.000 0.000 0.291 127 T C -0.572 174.262 174.700 0.222 0.000 0.995 127 T CA -0.406 61.821 62.100 0.212 0.000 1.092 127 T CB 0.598 69.556 68.868 0.151 0.000 0.954 127 T HN 0.287 nan 8.240 nan 0.000 0.506 128 V N 6.781 126.824 119.914 0.215 0.000 2.447 128 V HA 0.442 4.562 4.120 -0.000 0.000 0.292 128 V C -0.272 175.910 176.094 0.147 0.000 1.021 128 V CA -0.961 61.437 62.300 0.163 0.000 0.850 128 V CB 1.723 33.577 31.823 0.051 0.000 1.005 128 V HN 0.787 nan 8.190 nan 0.000 0.426 129 K N 3.105 123.580 120.400 0.126 0.000 2.110 129 K HA 0.703 5.023 4.320 -0.000 0.000 0.263 129 K C -0.756 175.902 176.600 0.097 0.000 0.975 129 K CA -0.530 55.821 56.287 0.107 0.000 0.895 129 K CB 2.549 35.109 32.500 0.100 0.000 1.060 129 K HN 0.390 nan 8.250 nan 0.000 0.448 130 V N 2.599 122.568 119.914 0.092 0.000 2.417 130 V HA 0.259 4.379 4.120 -0.000 0.000 0.291 130 V C -0.026 176.133 176.094 0.109 0.000 1.024 130 V CA -1.012 61.346 62.300 0.095 0.000 0.861 130 V CB 1.390 33.272 31.823 0.097 0.000 0.985 130 V HN 0.881 nan 8.190 nan 0.000 0.436 131 N N 2.916 121.688 118.700 0.119 0.000 2.370 131 N HA 0.745 5.485 4.740 -0.000 0.000 0.303 131 N C -0.619 174.968 175.510 0.128 0.000 1.103 131 N CA -0.649 52.480 53.050 0.132 0.000 0.848 131 N CB 2.148 40.713 38.487 0.129 0.000 1.235 131 N HN 0.741 nan 8.380 nan 0.000 0.496 132 A N 2.398 125.274 122.820 0.094 0.000 2.644 132 A HA 0.432 4.752 4.320 -0.000 0.000 0.343 132 A C -2.514 175.034 177.584 -0.059 0.000 1.324 132 A CA -1.527 50.498 52.037 -0.019 0.000 0.846 132 A CB 0.149 19.023 19.000 -0.210 0.000 1.128 132 A HN 0.678 nan 8.150 nan 0.000 0.484 133 P HA 0.103 nan 4.420 nan 0.000 0.279 133 P C -0.737 176.522 177.300 -0.067 0.000 1.239 133 P CA -0.056 63.109 63.100 0.108 0.000 0.789 133 P CB 0.444 32.287 31.700 0.238 0.000 0.933 134 Y N 2.304 122.689 120.300 0.142 0.000 3.168 134 Y HA -0.037 4.513 4.550 -0.000 0.000 0.373 134 Y C 1.785 177.544 175.900 -0.235 0.000 1.073 134 Y CA 0.119 58.195 58.100 -0.041 0.000 2.070 134 Y CB -1.238 37.225 38.460 0.005 0.000 2.252 134 Y HN 0.404 nan 8.280 nan 0.000 0.404 135 N N -0.497 118.012 118.700 -0.317 0.000 2.220 135 N HA -0.007 4.733 4.740 -0.000 0.000 0.195 135 N C -0.382 174.943 175.510 -0.308 0.000 1.123 135 N CA -0.060 52.661 53.050 -0.549 0.000 0.874 135 N CB 0.201 38.249 38.487 -0.731 0.000 0.995 135 N HN 0.126 nan 8.380 nan 0.000 0.498 136 K N 1.357 121.623 120.400 -0.225 0.000 2.290 136 K HA 0.385 4.705 4.320 -0.000 0.000 0.250 136 K C -0.572 175.926 176.600 -0.171 0.000 1.092 136 K CA -0.046 56.147 56.287 -0.156 0.000 1.006 136 K CB 0.778 33.217 32.500 -0.103 0.000 1.549 136 K HN 0.165 nan 8.250 nan 0.000 0.436 137 I N 2.916 123.381 120.570 -0.175 0.000 2.294 137 I HA 0.042 4.212 4.170 -0.000 0.000 0.295 137 I C -0.076 176.017 176.117 -0.040 0.000 1.098 137 I CA -0.477 60.719 61.300 -0.173 0.000 1.277 137 I CB 0.156 38.077 38.000 -0.132 0.000 1.434 137 I HN 0.443 nan 8.210 nan 0.000 0.498 138 N N 8.501 127.192 118.700 -0.015 0.000 2.452 138 N HA 0.090 4.830 4.740 -0.000 0.000 0.266 138 N C -0.332 175.229 175.510 0.086 0.000 1.175 138 N CA -0.159 52.912 53.050 0.035 0.000 0.945 138 N CB 1.065 39.572 38.487 0.033 0.000 1.063 138 N HN 0.645 nan 8.380 nan 0.000 0.472 139 Q N 1.671 121.528 119.800 0.094 0.000 2.306 139 Q HA 0.728 5.068 4.340 -0.000 0.000 0.269 139 Q C -0.672 175.397 176.000 0.114 0.000 1.053 139 Q CA -1.054 54.828 55.803 0.133 0.000 0.879 139 Q CB 2.128 30.951 28.738 0.141 0.000 1.344 139 Q HN 0.642 nan 8.270 nan 0.000 0.464 140 R N -0.194 120.383 120.500 0.128 0.000 2.739 140 R HA 0.599 4.938 4.340 -0.000 0.000 0.266 140 R C -1.703 174.654 176.300 0.095 0.000 1.044 140 R CA -0.758 55.400 56.100 0.096 0.000 0.885 140 R CB 0.929 31.276 30.300 0.078 0.000 1.260 140 R HN 0.686 nan 8.270 nan 0.000 0.477 141 I N 2.380 122.994 120.570 0.074 0.000 2.582 141 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 141 I C -1.411 174.737 176.117 0.051 0.000 1.066 141 I CA -1.350 59.991 61.300 0.069 0.000 1.053 141 I CB 2.212 40.267 38.000 0.090 0.000 1.241 141 I HN 0.537 nan 8.210 nan 0.000 0.421 142 L N 7.417 128.658 121.223 0.029 0.000 2.372 142 L HA 0.487 4.827 4.340 -0.000 0.000 0.274 142 L C -0.953 175.868 176.870 -0.082 0.000 0.988 142 L CA -0.546 54.284 54.840 -0.016 0.000 0.833 142 L CB 1.766 43.807 42.059 -0.031 0.000 1.236 142 L HN 0.406 nan 8.230 nan 0.000 0.410 143 V N 7.076 126.902 119.914 -0.146 0.000 2.405 143 V HA 0.199 4.319 4.120 -0.000 0.000 0.264 143 V C 0.736 176.651 176.094 -0.299 0.000 1.048 143 V CA 0.270 62.303 62.300 -0.444 0.000 0.966 143 V CB 1.186 32.680 31.823 -0.549 0.000 1.015 143 V HN 0.774 nan 8.190 nan 0.000 0.477 144 V N 4.960 124.698 119.914 -0.293 0.000 2.407 144 V HA 0.108 4.228 4.120 -0.000 0.000 0.245 144 V C 0.896 176.904 176.094 -0.144 0.000 1.041 144 V CA 1.781 63.981 62.300 -0.166 0.000 1.040 144 V CB -0.158 31.589 31.823 -0.128 0.000 0.671 144 V HN 1.000 nan 8.190 nan 0.000 0.455 145 D N -0.958 119.341 120.400 -0.168 0.000 2.318 145 D HA 0.171 4.811 4.640 -0.000 0.000 0.233 145 D C -2.394 173.837 176.300 -0.114 0.000 1.348 145 D CA -1.250 52.683 54.000 -0.111 0.000 0.983 145 D CB 2.034 42.788 40.800 -0.077 0.000 1.416 145 D HN 0.094 nan 8.370 nan 0.000 0.558 146 P HA -0.026 nan 4.420 nan 0.000 0.233 146 P C 1.487 178.771 177.300 -0.027 0.000 1.167 146 P CA 0.102 63.158 63.100 -0.075 0.000 0.770 146 P CB 0.887 32.553 31.700 -0.057 0.000 0.837 147 V N 1.180 121.076 119.914 -0.029 0.000 2.283 147 V HA -0.166 3.954 4.120 -0.000 0.000 0.243 147 V C 2.557 178.646 176.094 -0.008 0.000 1.039 147 V CA 2.815 65.106 62.300 -0.015 0.000 1.016 147 V CB -1.794 30.018 31.823 -0.018 0.000 0.650 147 V HN 0.249 nan 8.190 nan 0.000 0.449 148 T N -3.289 111.255 114.554 -0.016 0.000 3.085 148 T HA -0.040 4.310 4.350 -0.000 0.000 0.263 148 T C 1.313 176.020 174.700 0.012 0.000 1.127 148 T CA 0.871 62.966 62.100 -0.008 0.000 1.103 148 T CB 0.081 68.937 68.868 -0.020 0.000 0.921 148 T HN 0.362 nan 8.240 nan 0.000 0.510 149 S N 0.836 116.547 115.700 0.017 0.000 3.270 149 S HA -0.203 4.267 4.470 -0.000 0.000 0.293 149 S C 0.234 174.931 174.600 0.162 0.000 1.278 149 S CA 0.980 59.238 58.200 0.095 0.000 1.038 149 S CB -1.438 61.832 63.200 0.117 0.000 1.218 149 S HN 0.965 nan 8.310 nan 0.000 0.659 150 E N 0.929 121.145 120.200 0.026 0.000 2.290 150 E HA 0.292 4.642 4.350 -0.000 0.000 0.277 150 E C -0.118 176.447 176.600 -0.058 0.000 1.035 150 E CA -0.268 56.148 56.400 0.026 0.000 0.873 150 E CB 0.355 30.033 29.700 -0.037 0.000 1.029 150 E HN 0.564 nan 8.360 nan 0.000 0.419 151 H N 2.593 121.589 119.070 -0.123 0.000 2.630 151 H HA 0.376 4.932 4.556 0.000 0.000 0.343 151 H C -0.793 174.427 175.328 -0.180 0.000 1.232 151 H CA -0.780 55.187 56.048 -0.135 0.000 1.294 151 H CB 1.411 31.088 29.762 -0.141 0.000 1.746 151 H HN 0.584 nan 8.280 nan 0.000 0.593 152 E N 1.470 121.648 120.200 -0.036 0.000 2.279 152 E HA 0.297 4.647 4.350 -0.000 0.000 0.252 152 E C -1.452 175.088 176.600 -0.101 0.000 0.894 152 E CA -0.433 55.899 56.400 -0.112 0.000 0.785 152 E CB 0.537 30.186 29.700 -0.084 0.000 1.237 152 E HN 0.375 nan 8.360 nan 0.000 0.418 153 L N 3.299 124.391 121.223 -0.219 0.000 2.282 153 L HA 0.568 4.908 4.340 -0.000 0.000 0.288 153 L C -0.097 176.765 176.870 -0.013 0.000 1.033 153 L CA -0.694 54.071 54.840 -0.125 0.000 0.807 153 L CB 1.570 43.492 42.059 -0.230 0.000 1.209 153 L HN 0.446 nan 8.230 nan 0.000 0.423 154 T N 1.513 116.191 114.554 0.206 0.000 2.876 154 T HA 0.514 4.863 4.350 -0.000 0.000 0.289 154 T C -0.796 174.130 174.700 0.377 0.000 1.014 154 T CA -0.294 61.991 62.100 0.308 0.000 0.986 154 T CB 1.748 70.715 68.868 0.165 0.000 1.021 154 T HN 0.593 nan 8.240 nan 0.000 0.458 155 c N 3.172 122.019 118.600 0.412 0.000 2.482 155 c HA 0.793 5.363 4.570 -0.000 0.000 0.317 155 c C -0.562 173.773 174.090 0.410 0.000 1.197 155 c CA -0.884 55.654 56.329 0.348 0.000 1.432 155 c CB 1.101 43.791 42.510 0.299 0.000 2.062 155 c HN 1.027 nan 8.230 nan 0.000 0.471 156 Q N 2.460 122.449 119.800 0.316 0.000 2.389 156 Q HA 0.928 5.268 4.340 -0.000 0.000 0.277 156 Q C -1.009 175.043 176.000 0.087 0.000 1.082 156 Q CA -0.345 55.624 55.803 0.276 0.000 0.810 156 Q CB 1.951 30.796 28.738 0.179 0.000 1.374 156 Q HN 1.129 nan 8.270 nan 0.000 0.422 157 A N 1.516 124.390 122.820 0.091 0.000 2.566 157 A HA 0.705 5.025 4.320 -0.000 0.000 0.290 157 A C -1.738 175.944 177.584 0.162 0.000 1.071 157 A CA -0.908 51.101 52.037 -0.047 0.000 0.658 157 A CB 1.408 20.140 19.000 -0.447 0.000 1.285 157 A HN 0.787 nan 8.150 nan 0.000 0.427 158 E N -0.163 120.034 120.200 -0.004 0.000 2.256 158 E HA 0.621 4.970 4.350 -0.000 0.000 0.268 158 E C -0.064 176.170 176.600 -0.609 0.000 0.877 158 E CA -0.610 55.744 56.400 -0.077 0.000 0.757 158 E CB 2.352 32.014 29.700 -0.063 0.000 1.183 158 E HN 1.203 nan 8.360 nan 0.000 0.418 159 G N 1.326 109.484 108.800 -1.070 0.000 2.753 159 G HA2 0.424 4.383 3.960 -0.000 0.000 0.303 159 G HA3 0.424 4.383 3.960 -0.000 0.000 0.303 159 G C -2.166 172.587 174.900 -0.245 0.000 1.242 159 G CA -0.555 43.977 45.100 -0.946 0.000 0.810 159 G HN 0.392 nan 8.290 nan 0.000 0.515 160 Y N 1.273 121.479 120.300 -0.156 0.000 2.457 160 Y HA 0.675 5.224 4.550 -0.000 0.000 0.343 160 Y C -2.362 173.661 175.900 0.206 0.000 0.994 160 Y CA -1.691 56.506 58.100 0.163 0.000 1.031 160 Y CB 2.840 41.313 38.460 0.022 0.000 1.246 160 Y HN 0.548 nan 8.280 nan 0.000 0.449 161 P HA 0.249 nan 4.420 nan 0.000 0.317 161 P C -1.260 175.925 177.300 -0.191 0.000 1.307 161 P CA -0.606 62.074 63.100 -0.700 0.000 0.749 161 P CB 1.049 32.338 31.700 -0.685 0.000 1.377 162 K N -0.402 119.655 120.400 -0.572 0.000 2.530 162 K HA 0.288 4.608 4.320 -0.000 0.000 0.280 162 K C 0.207 176.625 176.600 -0.304 0.000 1.004 162 K CA 0.340 56.275 56.287 -0.586 0.000 1.071 162 K CB -0.269 31.809 32.500 -0.704 0.000 0.876 162 K HN 0.477 nan 8.250 nan 0.000 0.487 163 A N 3.395 125.997 122.820 -0.363 0.000 2.356 163 A HA 0.330 4.650 4.320 -0.000 0.000 0.323 163 A C -0.621 176.750 177.584 -0.355 0.000 1.119 163 A CA -0.885 50.890 52.037 -0.437 0.000 0.790 163 A CB 0.797 19.276 19.000 -0.868 0.000 1.273 163 A HN 0.789 nan 8.150 nan 0.000 0.452 164 E N 0.492 120.515 120.200 -0.295 0.000 2.250 164 E HA 0.610 4.960 4.350 -0.000 0.000 0.269 164 E C -1.098 175.254 176.600 -0.413 0.000 1.018 164 E CA -0.775 55.458 56.400 -0.278 0.000 0.873 164 E CB 1.456 31.039 29.700 -0.196 0.000 1.134 164 E HN 0.218 nan 8.360 nan 0.000 0.403 165 V N 2.958 122.605 119.914 -0.445 0.000 2.483 165 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 165 V C -0.133 175.711 176.094 -0.417 0.000 1.035 165 V CA -0.671 61.227 62.300 -0.670 0.000 0.896 165 V CB 1.149 32.481 31.823 -0.818 0.000 0.986 165 V HN 0.619 nan 8.190 nan 0.000 0.447 166 I N 3.206 123.521 120.570 -0.426 0.000 2.436 166 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 166 I C -1.080 174.891 176.117 -0.243 0.000 1.010 166 I CA -0.329 60.851 61.300 -0.200 0.000 1.098 166 I CB 1.876 39.809 38.000 -0.110 0.000 1.266 166 I HN 0.571 nan 8.210 nan 0.000 0.434 167 W N 4.622 125.916 121.300 -0.010 0.000 2.469 167 W HA 0.581 5.241 4.660 -0.000 0.000 0.320 167 W C 0.145 176.728 176.519 0.107 0.000 1.086 167 W CA -0.216 57.161 57.345 0.053 0.000 1.211 167 W CB 2.002 31.475 29.460 0.022 0.000 1.298 167 W HN 0.392 nan 8.180 nan 0.000 0.525 168 T N -0.974 113.824 114.554 0.406 0.000 2.909 168 T HA 0.622 4.972 4.350 -0.000 0.000 0.299 168 T C 0.170 175.046 174.700 0.293 0.000 1.073 168 T CA -0.978 61.314 62.100 0.320 0.000 0.999 168 T CB 1.111 70.153 68.868 0.291 0.000 1.098 168 T HN 0.342 nan 8.240 nan 0.000 0.477 169 S N 1.618 117.397 115.700 0.133 0.000 2.632 169 S HA 0.244 4.714 4.470 -0.000 0.000 0.254 169 S C 1.721 176.131 174.600 -0.317 0.000 1.291 169 S CA -0.138 57.957 58.200 -0.175 0.000 0.974 169 S CB -0.070 63.034 63.200 -0.160 0.000 1.016 169 S HN 1.254 nan 8.310 nan 0.000 0.579 170 S N 0.037 115.449 115.700 -0.481 0.000 2.527 170 S HA -0.049 4.421 4.470 -0.000 0.000 0.222 170 S C 0.721 175.035 174.600 -0.475 0.000 0.985 170 S CA 0.581 58.531 58.200 -0.416 0.000 0.921 170 S CB -0.669 62.306 63.200 -0.375 0.000 0.772 170 S HN 0.820 nan 8.310 nan 0.000 0.529 171 D N 0.483 120.669 120.400 -0.357 0.000 2.427 171 D HA 0.043 4.683 4.640 -0.000 0.000 0.224 171 D C 0.135 176.358 176.300 -0.129 0.000 1.157 171 D CA -0.400 53.461 54.000 -0.232 0.000 0.828 171 D CB -1.142 39.617 40.800 -0.069 0.000 0.974 171 D HN 0.478 nan 8.370 nan 0.000 0.498 172 H N -1.244 117.877 119.070 0.084 0.000 3.047 172 H HA -0.167 4.389 4.556 -0.000 0.000 0.263 172 H C -0.333 175.037 175.328 0.070 0.000 1.168 172 H CA 0.836 56.939 56.048 0.090 0.000 1.152 172 H CB -1.818 27.974 29.762 0.049 0.000 1.278 172 H HN 0.441 nan 8.280 nan 0.000 0.339 173 Q N 0.911 120.773 119.800 0.104 0.000 2.332 173 Q HA 0.329 4.669 4.340 -0.000 0.000 0.263 173 Q C 0.659 176.729 176.000 0.117 0.000 0.979 173 Q CA -0.116 55.742 55.803 0.092 0.000 0.885 173 Q CB 1.805 30.579 28.738 0.060 0.000 1.218 173 Q HN 0.041 nan 8.270 nan 0.000 0.405 174 V N 4.082 124.061 119.914 0.107 0.000 2.834 174 V HA 0.356 4.476 4.120 -0.000 0.000 0.301 174 V C 0.364 176.533 176.094 0.124 0.000 1.066 174 V CA -0.181 62.193 62.300 0.123 0.000 1.052 174 V CB 1.037 32.913 31.823 0.087 0.000 1.021 174 V HN 0.564 nan 8.190 nan 0.000 0.480 175 L N 1.720 123.040 121.223 0.161 0.000 2.309 175 L HA 0.543 4.883 4.340 -0.000 0.000 0.261 175 L C -0.073 176.854 176.870 0.094 0.000 1.021 175 L CA -0.617 54.296 54.840 0.122 0.000 0.823 175 L CB 2.181 44.325 42.059 0.143 0.000 1.366 175 L HN 0.447 nan 8.230 nan 0.000 0.423 176 S N 0.149 115.861 115.700 0.019 0.000 2.465 176 S HA 0.585 5.055 4.470 -0.000 0.000 0.279 176 S C 0.158 174.721 174.600 -0.062 0.000 1.201 176 S CA -0.469 57.730 58.200 -0.002 0.000 1.053 176 S CB 1.013 64.198 63.200 -0.024 0.000 0.953 176 S HN 0.746 nan 8.310 nan 0.000 0.488 177 G N 1.803 110.609 108.800 0.010 0.000 2.735 177 G HA2 0.648 4.608 3.960 -0.000 0.000 0.301 177 G HA3 0.648 4.608 3.960 -0.000 0.000 0.301 177 G C -1.201 173.706 174.900 0.011 0.000 1.279 177 G CA -0.796 44.283 45.100 -0.034 0.000 1.019 177 G HN 0.545 nan 8.290 nan 0.000 0.497 178 K N -0.064 120.347 120.400 0.017 0.000 2.559 178 K HA 0.514 4.834 4.320 -0.000 0.000 0.249 178 K C -0.797 175.841 176.600 0.063 0.000 0.958 178 K CA -0.500 55.799 56.287 0.020 0.000 0.901 178 K CB 1.445 33.938 32.500 -0.012 0.000 1.124 178 K HN 0.599 nan 8.250 nan 0.000 0.437 179 T N 1.109 115.694 114.554 0.051 0.000 2.888 179 T HA 0.489 4.838 4.350 -0.000 0.000 0.284 179 T C -0.864 173.853 174.700 0.030 0.000 1.017 179 T CA -0.324 61.804 62.100 0.047 0.000 1.022 179 T CB 1.569 70.443 68.868 0.011 0.000 1.013 179 T HN 0.420 nan 8.240 nan 0.000 0.465 180 T N 3.913 118.496 114.554 0.047 0.000 2.906 180 T HA 0.490 4.840 4.350 -0.000 0.000 0.302 180 T C -0.606 174.136 174.700 0.070 0.000 1.002 180 T CA -0.555 61.575 62.100 0.051 0.000 0.988 180 T CB 1.324 70.228 68.868 0.060 0.000 0.972 180 T HN 0.753 nan 8.240 nan 0.000 0.447 181 T N 3.420 118.008 114.554 0.057 0.000 2.824 181 T HA 0.824 5.174 4.350 -0.000 0.000 0.280 181 T C 0.293 175.067 174.700 0.122 0.000 0.995 181 T CA -0.712 61.439 62.100 0.086 0.000 1.009 181 T CB 1.533 70.404 68.868 0.006 0.000 0.955 181 T HN 0.798 nan 8.240 nan 0.000 0.452 182 T N -0.124 114.546 114.554 0.193 0.000 2.731 182 T HA 0.466 4.816 4.350 -0.000 0.000 0.300 182 T C -1.070 173.794 174.700 0.273 0.000 1.283 182 T CA -1.128 61.089 62.100 0.195 0.000 1.005 182 T CB 1.037 69.978 68.868 0.123 0.000 1.420 182 T HN 0.304 nan 8.240 nan 0.000 0.503 183 N N 1.825 120.627 118.700 0.170 0.000 2.497 183 N HA 0.247 4.987 4.740 -0.000 0.000 0.271 183 N C 0.154 175.672 175.510 0.013 0.000 1.142 183 N CA -0.032 53.039 53.050 0.034 0.000 0.965 183 N CB 1.492 39.956 38.487 -0.039 0.000 1.077 183 N HN 0.766 nan 8.380 nan 0.000 0.462 184 S N 1.574 117.255 115.700 -0.031 0.000 2.558 184 S HA -0.023 4.447 4.470 -0.000 0.000 0.293 184 S C 1.152 175.735 174.600 -0.028 0.000 1.292 184 S CA 0.191 58.382 58.200 -0.015 0.000 1.063 184 S CB 0.445 63.616 63.200 -0.049 0.000 0.831 184 S HN 0.454 nan 8.310 nan 0.000 0.499 185 K N 3.143 123.541 120.400 -0.003 0.000 2.361 185 K HA 0.122 4.442 4.320 -0.000 0.000 0.196 185 K C 2.301 178.896 176.600 -0.009 0.000 1.039 185 K CA 0.246 56.530 56.287 -0.005 0.000 1.001 185 K CB 0.101 32.606 32.500 0.008 0.000 0.795 185 K HN 0.544 nan 8.250 nan 0.000 0.495 186 R N 0.956 121.451 120.500 -0.008 0.000 2.060 186 R HA -0.061 4.279 4.340 -0.000 0.000 0.225 186 R C 0.661 176.954 176.300 -0.011 0.000 1.155 186 R CA 1.142 57.240 56.100 -0.004 0.000 0.930 186 R CB 0.004 30.307 30.300 0.006 0.000 0.829 186 R HN -0.008 nan 8.270 nan 0.000 0.433 187 E N 0.932 121.112 120.200 -0.034 0.000 2.151 187 E HA 0.012 4.361 4.350 -0.000 0.000 0.275 187 E C 0.228 176.767 176.600 -0.101 0.000 0.936 187 E CA -0.185 56.184 56.400 -0.051 0.000 0.777 187 E CB 1.438 31.097 29.700 -0.068 0.000 1.108 187 E HN 0.237 nan 8.360 nan 0.000 0.401 188 E N 3.914 124.060 120.200 -0.089 0.000 2.160 188 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 188 E C 0.932 177.422 176.600 -0.183 0.000 0.991 188 E CA 0.921 57.256 56.400 -0.109 0.000 0.810 188 E CB -0.006 29.650 29.700 -0.074 0.000 0.742 188 E HN 0.331 nan 8.360 nan 0.000 0.466 189 K N 0.567 120.843 120.400 -0.206 0.000 2.305 189 K HA 0.151 4.471 4.320 -0.000 0.000 0.199 189 K C 1.047 177.419 176.600 -0.380 0.000 1.047 189 K CA 0.279 56.401 56.287 -0.275 0.000 0.976 189 K CB 0.118 32.460 32.500 -0.263 0.000 0.765 189 K HN 0.226 nan 8.250 nan 0.000 0.474 190 L N 0.328 121.338 121.223 -0.355 0.000 2.454 190 L HA 0.316 4.656 4.340 -0.000 0.000 0.256 190 L C 0.066 176.662 176.870 -0.456 0.000 1.136 190 L CA -0.725 53.921 54.840 -0.322 0.000 0.804 190 L CB 0.191 42.084 42.059 -0.277 0.000 1.181 190 L HN -0.200 nan 8.230 nan 0.000 0.469 191 F N -0.259 119.742 119.950 0.085 0.000 2.492 191 F HA 0.327 4.854 4.527 0.000 0.000 0.327 191 F C 0.255 176.143 175.800 0.145 0.000 1.079 191 F CA -0.685 57.389 58.000 0.125 0.000 0.967 191 F CB 1.425 40.530 39.000 0.175 0.000 1.169 191 F HN 0.375 nan 8.300 nan 0.000 0.472 192 N N 1.052 119.943 118.700 0.317 0.000 2.455 192 N HA 0.590 5.330 4.740 -0.000 0.000 0.280 192 N C -1.654 174.032 175.510 0.294 0.000 1.055 192 N CA -0.181 53.023 53.050 0.256 0.000 0.961 192 N CB 1.175 39.759 38.487 0.162 0.000 1.121 192 N HN 0.329 nan 8.380 nan 0.000 0.476 193 V N 2.287 122.398 119.914 0.329 0.000 2.577 193 V HA 0.529 4.649 4.120 -0.000 0.000 0.303 193 V C -0.637 175.648 176.094 0.320 0.000 1.042 193 V CA -0.724 61.746 62.300 0.284 0.000 0.872 193 V CB 1.620 33.597 31.823 0.256 0.000 0.998 193 V HN 0.807 nan 8.190 nan 0.000 0.423 194 T N 1.717 116.398 114.554 0.212 0.000 2.886 194 T HA 0.727 5.077 4.350 -0.000 0.000 0.292 194 T C -0.506 174.293 174.700 0.164 0.000 1.012 194 T CA -0.752 61.472 62.100 0.207 0.000 0.982 194 T CB 1.909 70.872 68.868 0.159 0.000 1.018 194 T HN 0.615 nan 8.240 nan 0.000 0.451 195 S N 0.870 116.702 115.700 0.221 0.000 2.564 195 S HA 0.803 5.273 4.470 -0.000 0.000 0.274 195 S C -1.266 173.572 174.600 0.396 0.000 1.124 195 S CA -0.490 57.881 58.200 0.285 0.000 0.869 195 S CB 1.776 65.138 63.200 0.271 0.000 1.105 195 S HN 0.756 nan 8.310 nan 0.000 0.472 196 T N 3.650 118.333 114.554 0.215 0.000 2.921 196 T HA 0.480 4.830 4.350 -0.000 0.000 0.297 196 T C -1.532 172.928 174.700 -0.400 0.000 1.013 196 T CA -0.476 61.598 62.100 -0.044 0.000 0.990 196 T CB 1.178 70.028 68.868 -0.030 0.000 1.023 196 T HN 0.559 nan 8.240 nan 0.000 0.447 197 L N 3.877 124.620 121.223 -0.801 0.000 2.341 197 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 197 L C -0.665 175.875 176.870 -0.550 0.000 1.005 197 L CA -0.807 53.477 54.840 -0.927 0.000 0.818 197 L CB 1.244 42.356 42.059 -1.578 0.000 1.259 197 L HN 0.595 nan 8.230 nan 0.000 0.418 198 R N 5.311 125.588 120.500 -0.370 0.000 2.265 198 R HA 0.631 4.971 4.340 -0.000 0.000 0.328 198 R C -1.220 174.940 176.300 -0.234 0.000 0.969 198 R CA -0.621 55.328 56.100 -0.251 0.000 0.832 198 R CB 2.111 32.312 30.300 -0.165 0.000 1.139 198 R HN 0.477 nan 8.270 nan 0.000 0.457 199 I N 1.856 122.294 120.570 -0.221 0.000 2.722 199 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 199 I C -1.413 174.648 176.117 -0.093 0.000 1.267 199 I CA -0.630 60.554 61.300 -0.193 0.000 1.036 199 I CB 2.300 40.092 38.000 -0.347 0.000 1.281 199 I HN 0.445 nan 8.210 nan 0.000 0.423 200 N N 4.553 123.234 118.700 -0.032 0.000 2.442 200 N HA 0.409 5.149 4.740 -0.000 0.000 0.265 200 N C -0.329 175.198 175.510 0.029 0.000 1.138 200 N CA 0.035 53.103 53.050 0.030 0.000 0.956 200 N CB 1.181 39.681 38.487 0.022 0.000 1.067 200 N HN 0.727 nan 8.380 nan 0.000 0.474 201 T N -0.370 114.200 114.554 0.026 0.000 2.618 201 T HA 0.726 5.076 4.350 -0.000 0.000 0.293 201 T C -1.170 173.504 174.700 -0.043 0.000 1.093 201 T CA -0.428 61.673 62.100 0.003 0.000 1.061 201 T CB 0.807 69.688 68.868 0.022 0.000 1.498 201 T HN 0.515 nan 8.240 nan 0.000 0.494 202 T N -0.718 113.801 114.554 -0.058 0.000 2.889 202 T HA 0.526 4.876 4.350 -0.000 0.000 0.315 202 T C -0.386 174.285 174.700 -0.048 0.000 1.291 202 T CA -0.661 61.418 62.100 -0.035 0.000 1.028 202 T CB 0.858 69.728 68.868 0.003 0.000 1.235 202 T HN 0.639 nan 8.240 nan 0.000 0.491 203 T N 3.685 118.229 114.554 -0.017 0.000 2.781 203 T HA 0.055 4.405 4.350 -0.000 0.000 0.270 203 T C 1.077 175.766 174.700 -0.018 0.000 1.022 203 T CA 1.628 63.724 62.100 -0.007 0.000 1.144 203 T CB -0.579 68.297 68.868 0.014 0.000 1.039 203 T HN 0.890 nan 8.240 nan 0.000 0.494 204 N N 0.234 118.923 118.700 -0.018 0.000 2.967 204 N HA -0.146 4.593 4.740 -0.000 0.000 0.212 204 N C -0.110 175.368 175.510 -0.052 0.000 0.884 204 N CA 1.197 54.232 53.050 -0.025 0.000 1.030 204 N CB -0.696 37.778 38.487 -0.021 0.000 1.018 204 N HN 0.686 nan 8.380 nan 0.000 0.596 205 E N 0.713 120.877 120.200 -0.060 0.000 2.467 205 E HA 0.074 4.424 4.350 -0.000 0.000 0.264 205 E C 0.574 177.074 176.600 -0.167 0.000 1.020 205 E CA 0.574 56.898 56.400 -0.128 0.000 0.945 205 E CB 0.632 30.291 29.700 -0.069 0.000 0.942 205 E HN 0.375 nan 8.360 nan 0.000 0.449 206 I N 2.402 122.741 120.570 -0.385 0.000 2.530 206 I HA 0.379 4.549 4.170 -0.000 0.000 0.297 206 I C -0.407 175.213 176.117 -0.827 0.000 1.011 206 I CA -0.561 60.487 61.300 -0.421 0.000 1.107 206 I CB 0.885 38.669 38.000 -0.359 0.000 1.285 206 I HN 0.273 nan 8.210 nan 0.000 0.436 207 F N 3.809 123.530 119.950 -0.382 0.000 2.599 207 F HA 0.564 5.091 4.527 0.000 0.000 0.311 207 F C -0.902 174.653 175.800 -0.408 0.000 1.076 207 F CA -0.690 57.126 58.000 -0.308 0.000 0.937 207 F CB 1.754 40.757 39.000 0.005 0.000 1.282 207 F HN 0.185 nan 8.300 nan 0.000 0.460 208 Y N 0.415 120.899 120.300 0.308 0.000 2.446 208 Y HA 0.568 5.118 4.550 -0.000 0.000 0.345 208 Y C -0.341 175.534 175.900 -0.042 0.000 0.984 208 Y CA -1.340 56.840 58.100 0.134 0.000 1.058 208 Y CB 1.856 40.358 38.460 0.070 0.000 1.220 208 Y HN 0.713 nan 8.280 nan 0.000 0.455 209 c N -0.098 118.438 118.600 -0.107 0.000 2.301 209 c HA 0.762 5.332 4.570 -0.000 0.000 0.323 209 c C -0.287 173.657 174.090 -0.243 0.000 1.265 209 c CA -0.603 55.347 56.329 -0.631 0.000 1.503 209 c CB -0.106 41.732 42.510 -1.120 0.000 2.195 209 c HN 0.846 nan 8.230 nan 0.000 0.477 210 T N 4.034 118.407 114.554 -0.302 0.000 2.756 210 T HA 0.481 4.831 4.350 -0.000 0.000 0.290 210 T C -0.668 173.881 174.700 -0.253 0.000 0.985 210 T CA 0.119 62.145 62.100 -0.123 0.000 0.955 210 T CB 0.127 68.935 68.868 -0.100 0.000 0.930 210 T HN 0.525 nan 8.240 nan 0.000 0.451 211 F N 3.744 123.626 119.950 -0.114 0.000 2.375 211 F HA 0.429 4.956 4.527 -0.000 0.000 0.362 211 F C 0.920 176.637 175.800 -0.139 0.000 1.129 211 F CA -0.834 57.072 58.000 -0.155 0.000 1.154 211 F CB 0.537 39.491 39.000 -0.075 0.000 1.205 211 F HN 0.301 nan 8.300 nan 0.000 0.513 212 R N 3.674 124.111 120.500 -0.104 0.000 2.674 212 R HA 0.771 5.111 4.340 -0.000 0.000 0.266 212 R C -0.752 175.484 176.300 -0.108 0.000 1.016 212 R CA -0.798 55.249 56.100 -0.090 0.000 1.062 212 R CB 1.317 31.553 30.300 -0.108 0.000 1.142 212 R HN 0.616 nan 8.270 nan 0.000 0.517 213 R N 4.082 124.542 120.500 -0.067 0.000 2.633 213 R HA 0.221 4.561 4.340 -0.000 0.000 0.256 213 R C -2.005 174.274 176.300 -0.036 0.000 1.131 213 R CA -0.489 55.580 56.100 -0.052 0.000 0.994 213 R CB 0.591 30.909 30.300 0.031 0.000 1.261 213 R HN 0.643 nan 8.270 nan 0.000 0.446 214 L N 2.192 123.388 121.223 -0.044 0.000 2.416 214 L HA 0.452 4.792 4.340 -0.000 0.000 0.263 214 L C -0.107 176.754 176.870 -0.016 0.000 1.065 214 L CA -0.775 54.044 54.840 -0.034 0.000 0.798 214 L CB 0.621 42.655 42.059 -0.042 0.000 1.267 214 L HN 0.673 nan 8.230 nan 0.000 0.467 215 D N 0.029 120.424 120.400 -0.009 0.000 2.904 215 D HA -0.111 4.529 4.640 -0.000 0.000 0.231 215 D C -2.137 174.175 176.300 0.020 0.000 1.185 215 D CA 0.208 54.211 54.000 0.005 0.000 0.783 215 D CB -1.274 39.531 40.800 0.008 0.000 0.961 215 D HN 0.339 nan 8.370 nan 0.000 0.409 216 P HA 0.252 nan 4.420 nan 0.000 0.278 216 P C 0.190 177.487 177.300 -0.004 0.000 1.258 216 P CA -0.536 62.568 63.100 0.006 0.000 0.811 216 P CB 1.067 32.773 31.700 0.010 0.000 1.063 217 E N 0.403 120.592 120.200 -0.018 0.000 2.415 217 E HA 0.035 4.385 4.350 -0.000 0.000 0.262 217 E C -0.558 176.017 176.600 -0.042 0.000 1.038 217 E CA 0.104 56.484 56.400 -0.033 0.000 0.921 217 E CB 0.366 30.041 29.700 -0.042 0.000 0.950 217 E HN 0.416 nan 8.360 nan 0.000 0.438 218 E N 3.286 123.450 120.200 -0.060 0.000 2.307 218 E HA 0.210 4.560 4.350 -0.000 0.000 0.280 218 E C -1.529 174.967 176.600 -0.173 0.000 0.900 218 E CA -0.703 55.626 56.400 -0.118 0.000 0.790 218 E CB 0.846 30.504 29.700 -0.071 0.000 1.261 218 E HN 0.487 nan 8.360 nan 0.000 0.405 219 N N 2.755 121.306 118.700 -0.248 0.000 2.405 219 N HA 0.386 5.126 4.740 -0.000 0.000 0.299 219 N C -1.190 174.086 175.510 -0.391 0.000 1.075 219 N CA -0.541 52.382 53.050 -0.212 0.000 0.884 219 N CB 1.238 39.655 38.487 -0.116 0.000 1.194 219 N HN 0.458 nan 8.380 nan 0.000 0.491 220 H N 0.117 119.247 119.070 0.099 0.000 2.782 220 H HA 0.350 4.906 4.556 0.000 0.000 0.347 220 H C -0.457 174.957 175.328 0.143 0.000 1.038 220 H CA -0.422 55.685 56.048 0.098 0.000 1.255 220 H CB 1.886 31.707 29.762 0.098 0.000 1.623 220 H HN 0.559 nan 8.280 nan 0.000 0.525 221 T N 0.656 115.341 114.554 0.218 0.000 2.893 221 T HA 0.793 5.143 4.350 -0.000 0.000 0.293 221 T C -0.672 174.129 174.700 0.168 0.000 1.027 221 T CA -0.722 61.484 62.100 0.177 0.000 0.988 221 T CB 1.720 70.630 68.868 0.070 0.000 1.043 221 T HN 0.638 nan 8.240 nan 0.000 0.461 222 A N 2.565 125.498 122.820 0.189 0.000 2.312 222 A HA 0.711 5.031 4.320 -0.000 0.000 0.328 222 A C -0.030 177.702 177.584 0.246 0.000 1.158 222 A CA -0.791 51.352 52.037 0.175 0.000 0.821 222 A CB 0.906 19.993 19.000 0.145 0.000 1.170 222 A HN 0.943 nan 8.150 nan 0.000 0.490 223 E N 1.368 121.706 120.200 0.230 0.000 2.174 223 E HA 0.501 4.850 4.350 -0.000 0.000 0.282 223 E C -1.662 175.019 176.600 0.134 0.000 0.992 223 E CA -0.428 56.117 56.400 0.242 0.000 0.803 223 E CB 0.706 30.555 29.700 0.248 0.000 1.090 223 E HN 0.510 nan 8.360 nan 0.000 0.396 224 L N 4.606 125.886 121.223 0.095 0.000 2.305 224 L HA 0.328 4.668 4.340 -0.000 0.000 0.284 224 L C -0.792 176.130 176.870 0.087 0.000 1.013 224 L CA -0.691 54.226 54.840 0.128 0.000 0.819 224 L CB 1.794 43.988 42.059 0.226 0.000 1.227 224 L HN 0.302 nan 8.230 nan 0.000 0.417 225 V N 4.505 124.461 119.914 0.070 0.000 2.370 225 V HA 0.345 4.465 4.120 -0.000 0.000 0.283 225 V C 0.354 176.480 176.094 0.053 0.000 1.023 225 V CA -0.762 61.565 62.300 0.044 0.000 0.857 225 V CB 1.483 33.322 31.823 0.027 0.000 0.985 225 V HN 0.413 nan 8.190 nan 0.000 0.443 226 I N 8.638 129.235 120.570 0.045 0.000 2.664 226 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 226 I C -1.466 174.657 176.117 0.011 0.000 1.154 226 I CA -1.687 59.608 61.300 -0.007 0.000 1.402 226 I CB 0.020 37.961 38.000 -0.099 0.000 1.395 226 I HN 0.443 nan 8.210 nan 0.000 0.545 227 P HA 0.247 nan 4.420 nan 0.000 0.282 227 P C -0.687 176.645 177.300 0.053 0.000 1.287 227 P CA -0.575 62.553 63.100 0.046 0.000 0.792 227 P CB 1.306 33.040 31.700 0.057 0.000 1.163 228 E N 0.096 120.323 120.200 0.044 0.000 2.176 228 E HA 0.487 4.837 4.350 -0.000 0.000 0.267 228 E C -1.100 175.523 176.600 0.039 0.000 0.893 228 E CA -0.619 55.806 56.400 0.043 0.000 0.761 228 E CB 0.574 30.291 29.700 0.029 0.000 1.133 228 E HN 0.300 nan 8.360 nan 0.000 0.409 229 L N 4.134 125.382 121.223 0.041 0.000 2.319 229 L HA 0.566 4.906 4.340 -0.000 0.000 0.267 229 L C -1.974 174.909 176.870 0.021 0.000 1.011 229 L CA -2.373 52.485 54.840 0.029 0.000 0.818 229 L CB 1.027 43.102 42.059 0.027 0.000 1.316 229 L HN 0.555 nan 8.230 nan 0.000 0.432 230 P HA 0.044 nan 4.420 nan 0.000 0.263 230 P C -0.826 176.479 177.300 0.008 0.000 1.162 230 P CA 0.103 63.210 63.100 0.010 0.000 0.758 230 P CB 0.105 31.809 31.700 0.007 0.000 0.773 231 L N -0.759 120.468 121.223 0.008 0.000 3.121 231 L HA -0.235 4.105 4.340 -0.000 0.000 0.581 231 L C 0.753 177.625 176.870 0.004 0.000 1.002 231 L CA 0.102 54.945 54.840 0.005 0.000 1.291 231 L CB -1.547 40.514 42.059 0.002 0.000 1.409 231 L HN 0.578 nan 8.230 nan 0.000 0.691 232 A N 0.000 122.823 122.820 0.005 0.000 2.254 232 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 232 A CA 0.000 52.040 52.037 0.005 0.000 0.836 232 A CB 0.000 19.006 19.000 0.010 0.000 0.831 232 A HN 0.000 nan 8.150 nan 0.000 0.486