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 1vf2_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPVLYYFNGR GKMESIRWLL AAAGVEFEEV FLETREQYEK LLQSGILMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIAGKYNLYG KDLKERALID MYVGGTDDLM DATA SEQUENCE GFLLSFPFLS AEDKVKQCAF VVEKATSRYF PAYEKVLKDH GQDFLVGNRL DATA SEQUENCE SWADIHLLEA ILMVEEKKSD ALSGFPLLQA FKKRISSIPT IKKFLAPGSK DATA SEQUENCE RKPISDDKYV ETVRRVLRMY YDVKP 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.653 176.600 0.088 0.000 0.988 4 K CA 0.000 56.328 56.287 0.068 0.000 0.838 4 K CB 0.000 32.525 32.500 0.042 0.000 1.064 5 P HA 0.057 nan 4.420 nan 0.000 0.268 5 P C -0.599 176.777 177.300 0.127 0.000 1.204 5 P CA -0.357 62.817 63.100 0.124 0.000 0.768 5 P CB 0.921 32.700 31.700 0.132 0.000 0.842 6 V N 4.511 124.491 119.914 0.109 0.000 2.435 6 V HA 0.324 4.432 4.120 -0.021 0.000 0.290 6 V C 0.487 176.623 176.094 0.069 0.000 1.030 6 V CA -0.717 61.616 62.300 0.055 0.000 0.881 6 V CB 1.424 33.266 31.823 0.031 0.000 0.983 6 V HN 0.360 nan 8.190 nan 0.000 0.445 7 L N 4.964 126.174 121.223 -0.023 0.000 2.287 7 L HA 0.541 4.868 4.340 -0.021 0.000 0.287 7 L C -1.226 175.614 176.870 -0.050 0.000 1.022 7 L CA -0.595 54.259 54.840 0.024 0.000 0.814 7 L CB 0.909 42.961 42.059 -0.013 0.000 1.217 7 L HN 0.536 nan 8.230 nan 0.000 0.420 8 Y N 3.467 123.794 120.300 0.046 0.000 2.353 8 Y HA 0.558 5.095 4.550 -0.021 0.000 0.340 8 Y C -0.200 175.786 175.900 0.143 0.000 0.972 8 Y CA -0.191 57.941 58.100 0.053 0.000 1.157 8 Y CB 0.892 39.370 38.460 0.029 0.000 1.157 8 Y HN 0.429 nan 8.280 nan 0.000 0.495 9 Y N 1.363 121.675 120.300 0.019 0.000 2.952 9 Y HA 0.444 4.981 4.550 -0.021 0.000 0.346 9 Y C -1.750 174.102 175.900 -0.078 0.000 1.388 9 Y CA -2.268 55.767 58.100 -0.108 0.000 1.097 9 Y CB 0.741 39.260 38.460 0.099 0.000 1.732 9 Y HN 0.292 nan 8.280 nan 0.000 0.431 10 F N 1.570 121.448 119.950 -0.120 0.000 2.370 10 F HA 0.303 4.817 4.527 -0.021 0.000 0.319 10 F C 0.936 176.899 175.800 0.272 0.000 1.129 10 F CA -0.445 57.589 58.000 0.056 0.000 1.109 10 F CB 0.442 39.338 39.000 -0.173 0.000 1.262 10 F HN 0.403 nan 8.300 nan 0.000 0.534 11 N N 0.623 119.386 118.700 0.106 0.000 2.744 11 N HA 0.383 5.111 4.740 -0.021 0.000 0.290 11 N C -0.319 175.174 175.510 -0.029 0.000 1.206 11 N CA -0.037 52.684 53.050 -0.548 0.000 1.119 11 N CB -0.457 37.513 38.487 -0.863 0.000 1.449 11 N HN 0.846 nan 8.380 nan 0.000 0.514 12 G N 1.213 110.107 108.800 0.157 0.000 2.342 12 G HA2 0.090 4.037 3.960 -0.021 0.000 0.297 12 G HA3 0.090 4.037 3.960 -0.021 0.000 0.297 12 G C 0.031 174.988 174.900 0.095 0.000 1.313 12 G CA -0.662 44.418 45.100 -0.033 0.000 0.830 12 G HN 0.302 nan 8.290 nan 0.000 0.506 13 R N -0.261 120.184 120.500 -0.092 0.000 2.089 13 R HA 0.276 4.603 4.340 -0.021 0.000 0.222 13 R C 2.104 178.494 176.300 0.150 0.000 1.151 13 R CA 1.576 57.704 56.100 0.047 0.000 0.908 13 R CB -0.966 29.331 30.300 -0.005 0.000 0.813 13 R HN 1.510 nan 8.270 nan 0.000 0.440 14 G N 1.137 110.041 108.800 0.173 0.000 2.594 14 G HA2 -0.356 3.591 3.960 -0.021 0.000 0.297 14 G HA3 -0.356 3.591 3.960 -0.021 0.000 0.297 14 G C 0.316 175.282 174.900 0.109 0.000 1.273 14 G CA 0.683 45.996 45.100 0.354 0.000 0.974 14 G HN 0.340 nan 8.290 nan 0.000 0.552 15 K N -0.515 119.878 120.400 -0.013 0.000 2.426 15 K HA 0.167 4.474 4.320 -0.021 0.000 0.193 15 K C 2.329 178.784 176.600 -0.243 0.000 1.028 15 K CA 0.972 57.200 56.287 -0.098 0.000 1.047 15 K CB 0.143 32.627 32.500 -0.026 0.000 0.821 15 K HN 0.375 nan 8.250 nan 0.000 0.513 16 M N 1.321 120.609 119.600 -0.520 0.000 2.447 16 M HA -0.017 4.450 4.480 -0.021 0.000 0.264 16 M C 1.732 177.979 176.300 -0.088 0.000 1.095 16 M CA 1.340 56.411 55.300 -0.381 0.000 1.125 16 M CB 0.108 32.365 32.600 -0.571 0.000 1.389 16 M HN -0.049 nan 8.290 nan 0.000 0.459 17 E N -0.318 119.891 120.200 0.015 0.000 2.097 17 E HA -0.156 4.181 4.350 -0.021 0.000 0.196 17 E C 1.790 178.560 176.600 0.285 0.000 1.000 17 E CA 2.051 58.566 56.400 0.192 0.000 0.804 17 E CB -0.308 29.514 29.700 0.205 0.000 0.740 17 E HN 0.523 nan 8.360 nan 0.000 0.454 18 S N -0.489 115.306 115.700 0.158 0.000 2.399 18 S HA -0.067 4.390 4.470 -0.021 0.000 0.231 18 S C 1.868 176.571 174.600 0.172 0.000 1.022 18 S CA 1.020 59.335 58.200 0.192 0.000 0.983 18 S CB -0.245 63.087 63.200 0.220 0.000 0.803 18 S HN 0.300 nan 8.310 nan 0.000 0.480 19 I N 1.125 121.720 120.570 0.043 0.000 2.252 19 I HA -0.171 3.986 4.170 -0.021 0.000 0.245 19 I C 2.598 178.602 176.117 -0.189 0.000 1.102 19 I CA 1.032 62.281 61.300 -0.085 0.000 1.385 19 I CB -0.296 37.627 38.000 -0.127 0.000 1.064 19 I HN 0.195 nan 8.210 nan 0.000 0.414 20 R N -0.076 120.328 120.500 -0.161 0.000 2.073 20 R HA -0.203 4.124 4.340 -0.021 0.000 0.234 20 R C 2.152 178.251 176.300 -0.335 0.000 1.134 20 R CA 1.873 57.793 56.100 -0.301 0.000 0.952 20 R CB -0.559 29.790 30.300 0.080 0.000 0.850 20 R HN 0.333 nan 8.270 nan 0.000 0.433 21 W N 0.952 122.073 121.300 -0.299 0.000 2.318 21 W HA -0.197 4.450 4.660 -0.021 0.000 0.313 21 W C 2.137 178.448 176.519 -0.346 0.000 1.221 21 W CA 0.884 57.980 57.345 -0.416 0.000 1.266 21 W CB -0.626 28.790 29.460 -0.074 0.000 1.150 21 W HN 0.083 nan 8.180 nan 0.000 0.496 22 L N -0.187 121.048 121.223 0.020 0.000 2.056 22 L HA -0.132 4.195 4.340 -0.021 0.000 0.207 22 L C 2.155 178.913 176.870 -0.187 0.000 1.078 22 L CA 1.810 56.604 54.840 -0.075 0.000 0.749 22 L CB -1.153 40.796 42.059 -0.184 0.000 0.901 22 L HN -0.021 nan 8.230 nan 0.000 0.433 23 L N -0.890 120.189 121.223 -0.240 0.000 2.017 23 L HA -0.204 4.123 4.340 -0.021 0.000 0.208 23 L C 2.660 179.410 176.870 -0.201 0.000 1.073 23 L CA 1.321 56.023 54.840 -0.231 0.000 0.745 23 L CB -0.939 40.971 42.059 -0.247 0.000 0.894 23 L HN 0.352 nan 8.230 nan 0.000 0.432 24 A N -0.017 122.658 122.820 -0.241 0.000 1.908 24 A HA -0.211 4.096 4.320 -0.021 0.000 0.218 24 A C 2.511 179.939 177.584 -0.260 0.000 1.181 24 A CA 1.866 53.728 52.037 -0.290 0.000 0.627 24 A CB -0.795 17.724 19.000 -0.803 0.000 0.818 24 A HN 0.426 nan 8.150 nan 0.000 0.445 25 A N -0.305 122.365 122.820 -0.251 0.000 1.933 25 A HA 0.172 4.479 4.320 -0.021 0.000 0.218 25 A C 2.366 179.875 177.584 -0.126 0.000 1.175 25 A CA 1.937 53.901 52.037 -0.122 0.000 0.628 25 A CB -0.841 18.151 19.000 -0.012 0.000 0.814 25 A HN 1.130 nan 8.150 nan 0.000 0.444 26 A N -1.623 121.074 122.820 -0.205 0.000 2.168 26 A HA 0.383 4.690 4.320 -0.021 0.000 0.215 26 A C 1.743 179.151 177.584 -0.293 0.000 1.152 26 A CA 1.253 53.112 52.037 -0.295 0.000 0.716 26 A CB -1.007 17.634 19.000 -0.598 0.000 0.794 26 A HN 1.976 nan 8.150 nan 0.000 0.465 27 G N -1.281 107.389 108.800 -0.217 0.000 2.212 27 G HA2 -0.115 3.832 3.960 -0.021 0.000 0.255 27 G HA3 -0.115 3.832 3.960 -0.021 0.000 0.255 27 G C -0.167 174.631 174.900 -0.171 0.000 1.062 27 G CA 0.110 45.117 45.100 -0.157 0.000 0.815 27 G HN 0.906 nan 8.290 nan 0.000 0.497 28 V N 0.253 120.055 119.914 -0.187 0.000 2.409 28 V HA 0.425 4.532 4.120 -0.021 0.000 0.291 28 V C 0.523 176.632 176.094 0.026 0.000 1.020 28 V CA -0.921 61.305 62.300 -0.124 0.000 0.848 28 V CB 1.654 33.340 31.823 -0.228 0.000 0.990 28 V HN 0.450 nan 8.190 nan 0.000 0.430 29 E N 4.349 124.544 120.200 -0.008 0.000 2.366 29 E HA 0.566 4.904 4.350 -0.021 0.000 0.266 29 E C -0.945 175.678 176.600 0.039 0.000 1.051 29 E CA -0.086 56.267 56.400 -0.078 0.000 0.884 29 E CB 1.108 30.741 29.700 -0.111 0.000 1.006 29 E HN 0.611 nan 8.360 nan 0.000 0.417 30 F N -1.360 118.569 119.950 -0.035 0.000 2.643 30 F HA 0.538 5.052 4.527 -0.022 0.000 0.314 30 F C -0.540 175.234 175.800 -0.043 0.000 1.096 30 F CA -1.187 56.794 58.000 -0.031 0.000 0.953 30 F CB 1.101 40.085 39.000 -0.027 0.000 1.345 30 F HN 0.199 nan 8.300 nan 0.000 0.468 31 E N 0.637 120.922 120.200 0.142 0.000 2.222 31 E HA 0.490 4.827 4.350 -0.021 0.000 0.267 31 E C -1.273 175.337 176.600 0.016 0.000 0.963 31 E CA -1.050 55.351 56.400 0.001 0.000 0.837 31 E CB 2.376 32.045 29.700 -0.052 0.000 1.183 31 E HN 0.656 nan 8.360 nan 0.000 0.403 32 E N 0.603 120.709 120.200 -0.156 0.000 2.312 32 E HA 0.470 4.808 4.350 -0.021 0.000 0.267 32 E C -1.298 174.934 176.600 -0.612 0.000 0.894 32 E CA -0.861 55.333 56.400 -0.344 0.000 0.773 32 E CB 2.598 32.063 29.700 -0.391 0.000 1.241 32 E HN 0.072 nan 8.360 nan 0.000 0.432 33 V N 3.178 122.688 119.914 -0.673 0.000 2.398 33 V HA 0.268 4.375 4.120 -0.021 0.000 0.282 33 V C -1.111 174.759 176.094 -0.372 0.000 1.014 33 V CA -0.726 61.222 62.300 -0.586 0.000 0.838 33 V CB -0.009 31.357 31.823 -0.762 0.000 1.018 33 V HN 0.502 nan 8.190 nan 0.000 0.432 34 F N 4.352 124.294 119.950 -0.014 0.000 2.412 34 F HA 0.490 5.005 4.527 -0.021 0.000 0.348 34 F C 0.449 176.270 175.800 0.036 0.000 1.102 34 F CA -1.073 56.947 58.000 0.033 0.000 1.196 34 F CB 0.689 39.742 39.000 0.088 0.000 1.144 34 F HN 0.213 nan 8.300 nan 0.000 0.541 35 L N 3.965 125.307 121.223 0.198 0.000 2.260 35 L HA 0.313 4.640 4.340 -0.021 0.000 0.289 35 L C 0.768 177.808 176.870 0.283 0.000 1.057 35 L CA 0.038 54.974 54.840 0.161 0.000 0.811 35 L CB 0.908 42.944 42.059 -0.038 0.000 1.184 35 L HN 0.753 nan 8.230 nan 0.000 0.429 36 E N 0.825 121.157 120.200 0.220 0.000 2.332 36 E HA 0.054 4.391 4.350 -0.021 0.000 0.202 36 E C 0.224 176.912 176.600 0.146 0.000 0.877 36 E CA 0.268 56.776 56.400 0.180 0.000 0.979 36 E CB 0.915 30.703 29.700 0.146 0.000 0.969 36 E HN 0.713 nan 8.360 nan 0.000 0.495 37 T N -1.241 113.401 114.554 0.148 0.000 2.888 37 T HA 0.346 4.684 4.350 -0.021 0.000 0.284 37 T C 0.732 175.531 174.700 0.166 0.000 1.017 37 T CA -0.876 61.302 62.100 0.131 0.000 1.022 37 T CB 2.705 71.637 68.868 0.106 0.000 1.013 37 T HN -0.233 nan 8.240 nan 0.000 0.465 38 R N 1.217 121.808 120.500 0.153 0.000 2.091 38 R HA -0.104 4.224 4.340 -0.021 0.000 0.238 38 R C 2.114 178.527 176.300 0.188 0.000 1.136 38 R CA 1.813 58.030 56.100 0.195 0.000 0.959 38 R CB -0.568 29.823 30.300 0.150 0.000 0.856 38 R HN 0.911 nan 8.270 nan 0.000 0.437 39 E N 0.068 120.344 120.200 0.126 0.000 2.204 39 E HA -0.235 4.102 4.350 -0.021 0.000 0.195 39 E C 1.759 178.415 176.600 0.094 0.000 0.990 39 E CA 0.906 57.360 56.400 0.090 0.000 0.821 39 E CB -0.455 29.285 29.700 0.067 0.000 0.750 39 E HN 0.487 nan 8.360 nan 0.000 0.477 40 Q N -0.190 119.689 119.800 0.131 0.000 2.172 40 Q HA -0.164 4.163 4.340 -0.021 0.000 0.200 40 Q C 1.946 178.050 176.000 0.173 0.000 0.964 40 Q CA 0.894 56.778 55.803 0.135 0.000 0.855 40 Q CB -0.133 28.693 28.738 0.147 0.000 0.918 40 Q HN 0.332 nan 8.270 nan 0.000 0.444 41 Y N 1.431 121.776 120.300 0.074 0.000 2.220 41 Y HA -0.076 4.461 4.550 -0.021 0.000 0.291 41 Y C 1.569 177.497 175.900 0.047 0.000 1.129 41 Y CA 1.802 59.943 58.100 0.068 0.000 1.161 41 Y CB -0.109 38.408 38.460 0.096 0.000 0.997 41 Y HN 0.144 nan 8.280 nan 0.000 0.522 42 E N 0.058 120.172 120.200 -0.143 0.000 2.160 42 E HA -0.198 4.139 4.350 -0.021 0.000 0.195 42 E C 2.048 178.552 176.600 -0.160 0.000 0.991 42 E CA 1.073 57.332 56.400 -0.235 0.000 0.810 42 E CB -0.047 29.605 29.700 -0.080 0.000 0.742 42 E HN 0.369 nan 8.360 nan 0.000 0.466 43 K N 0.781 121.141 120.400 -0.068 0.000 2.057 43 K HA -0.113 4.194 4.320 -0.021 0.000 0.207 43 K C 2.270 178.830 176.600 -0.066 0.000 1.049 43 K CA 0.802 57.065 56.287 -0.040 0.000 0.931 43 K CB -0.369 32.136 32.500 0.009 0.000 0.714 43 K HN 0.218 nan 8.250 nan 0.000 0.440 44 L N 0.778 121.958 121.223 -0.072 0.000 2.017 44 L HA -0.193 4.135 4.340 -0.021 0.000 0.208 44 L C 2.545 179.331 176.870 -0.140 0.000 1.073 44 L CA 1.127 55.916 54.840 -0.084 0.000 0.745 44 L CB -0.664 41.381 42.059 -0.024 0.000 0.894 44 L HN 0.106 nan 8.230 nan 0.000 0.432 45 L N -0.585 120.495 121.223 -0.238 0.000 2.042 45 L HA -0.266 4.062 4.340 -0.021 0.000 0.210 45 L C 2.731 179.516 176.870 -0.140 0.000 1.076 45 L CA 1.192 55.899 54.840 -0.221 0.000 0.749 45 L CB -0.547 41.317 42.059 -0.325 0.000 0.893 45 L HN 0.319 nan 8.230 nan 0.000 0.432 46 Q N 0.809 120.535 119.800 -0.124 0.000 2.045 46 Q HA -0.240 4.087 4.340 -0.021 0.000 0.206 46 Q C 2.285 178.242 176.000 -0.071 0.000 0.991 46 Q CA 2.701 58.454 55.803 -0.083 0.000 0.851 46 Q CB -0.383 28.316 28.738 -0.064 0.000 0.911 46 Q HN 0.562 nan 8.270 nan 0.000 0.418 47 S N -1.356 114.301 115.700 -0.072 0.000 2.555 47 S HA 0.099 4.556 4.470 -0.021 0.000 0.230 47 S C 1.259 175.812 174.600 -0.079 0.000 0.978 47 S CA 0.503 58.663 58.200 -0.066 0.000 0.934 47 S CB -0.687 62.475 63.200 -0.062 0.000 0.766 47 S HN 0.783 nan 8.310 nan 0.000 0.533 48 G N 2.266 111.011 108.800 -0.092 0.000 2.366 48 G HA2 -0.265 3.682 3.960 -0.021 0.000 0.299 48 G HA3 -0.265 3.682 3.960 -0.021 0.000 0.299 48 G C 0.390 175.223 174.900 -0.112 0.000 1.020 48 G CA 0.567 45.608 45.100 -0.098 0.000 1.026 48 G HN 1.000 nan 8.290 nan 0.000 0.512 49 I N -3.205 117.291 120.570 -0.123 0.000 3.427 49 I HA 0.365 4.522 4.170 -0.021 0.000 0.288 49 I C 1.053 177.080 176.117 -0.150 0.000 1.249 49 I CA 0.140 61.353 61.300 -0.145 0.000 1.421 49 I CB 0.087 37.976 38.000 -0.184 0.000 1.086 49 I HN 0.129 nan 8.210 nan 0.000 0.448 50 L N 2.127 123.278 121.223 -0.120 0.000 2.328 50 L HA 0.292 4.619 4.340 -0.021 0.000 0.280 50 L C 1.369 178.158 176.870 -0.135 0.000 1.111 50 L CA -0.228 54.563 54.840 -0.082 0.000 0.909 50 L CB 1.253 43.319 42.059 0.011 0.000 1.277 50 L HN 0.316 nan 8.230 nan 0.000 0.433 51 M N 2.209 121.655 119.600 -0.256 0.000 2.146 51 M HA -0.246 4.222 4.480 -0.021 0.000 0.256 51 M C 0.462 176.379 176.300 -0.639 0.000 1.075 51 M CA 2.368 57.356 55.300 -0.521 0.000 1.082 51 M CB 0.085 32.202 32.600 -0.805 0.000 1.355 51 M HN 0.446 nan 8.290 nan 0.000 0.402 52 F N 0.236 120.199 119.950 0.023 0.000 2.735 52 F HA 0.284 4.799 4.527 -0.021 0.000 0.304 52 F C 0.511 176.348 175.800 0.062 0.000 1.119 52 F CA -0.368 57.655 58.000 0.037 0.000 1.280 52 F CB -0.278 38.748 39.000 0.042 0.000 0.994 52 F HN 0.240 nan 8.300 nan 0.000 0.520 53 Q N -0.485 119.401 119.800 0.142 0.000 2.494 53 Q HA -0.265 4.063 4.340 -0.021 0.000 0.266 53 Q C -0.159 176.010 176.000 0.282 0.000 1.053 53 Q CA 0.822 56.726 55.803 0.168 0.000 1.029 53 Q CB -1.749 27.080 28.738 0.152 0.000 1.423 53 Q HN 0.576 nan 8.270 nan 0.000 0.516 54 Q N -0.303 119.650 119.800 0.255 0.000 2.458 54 Q HA 0.768 5.095 4.340 -0.021 0.000 0.282 54 Q C -0.632 175.499 176.000 0.218 0.000 1.106 54 Q CA -0.670 55.285 55.803 0.254 0.000 0.814 54 Q CB 2.734 31.619 28.738 0.246 0.000 1.425 54 Q HN 0.150 nan 8.270 nan 0.000 0.437 55 V N -2.215 117.831 119.914 0.219 0.000 3.001 55 V HA 0.683 4.791 4.120 -0.021 0.000 0.314 55 V C -2.635 173.656 176.094 0.328 0.000 1.099 55 V CA -2.544 59.899 62.300 0.239 0.000 0.989 55 V CB 0.991 32.925 31.823 0.184 0.000 1.040 55 V HN 0.612 nan 8.190 nan 0.000 0.434 56 P HA 0.243 nan 4.420 nan 0.000 0.269 56 P C -0.645 176.748 177.300 0.155 0.000 1.211 56 P CA 0.036 63.255 63.100 0.199 0.000 0.781 56 P CB 0.185 31.884 31.700 -0.001 0.000 0.877 57 M N 1.815 121.507 119.600 0.154 0.000 2.322 57 M HA 0.340 4.807 4.480 -0.021 0.000 0.285 57 M C -2.205 174.184 176.300 0.149 0.000 1.119 57 M CA -0.675 54.679 55.300 0.091 0.000 0.953 57 M CB 1.935 34.536 32.600 0.001 0.000 1.701 57 M HN 0.023 nan 8.290 nan 0.000 0.479 58 V N 4.227 124.194 119.914 0.088 0.000 2.638 58 V HA 0.460 4.568 4.120 -0.021 0.000 0.306 58 V C -0.445 175.698 176.094 0.082 0.000 1.052 58 V CA -0.715 61.655 62.300 0.118 0.000 0.885 58 V CB 2.253 34.107 31.823 0.052 0.000 0.999 58 V HN 0.774 nan 8.190 nan 0.000 0.424 59 E N 4.892 125.180 120.200 0.146 0.000 2.115 59 E HA 0.628 4.965 4.350 -0.021 0.000 0.282 59 E C -0.889 175.760 176.600 0.083 0.000 0.987 59 E CA -0.194 56.264 56.400 0.096 0.000 0.797 59 E CB 2.280 32.075 29.700 0.158 0.000 1.086 59 E HN 0.567 nan 8.360 nan 0.000 0.397 60 I N 2.123 122.720 120.570 0.045 0.000 2.775 60 I HA 0.088 4.245 4.170 -0.021 0.000 0.295 60 I C -1.171 174.974 176.117 0.047 0.000 1.287 60 I CA -0.495 60.851 61.300 0.077 0.000 1.029 60 I CB 1.772 39.851 38.000 0.131 0.000 1.282 60 I HN 0.403 nan 8.210 nan 0.000 0.426 61 D N 5.627 126.075 120.400 0.080 0.000 2.702 61 D HA -0.194 4.434 4.640 -0.021 0.000 0.233 61 D C 0.846 177.152 176.300 0.010 0.000 1.164 61 D CA 1.670 55.709 54.000 0.064 0.000 0.638 61 D CB -1.241 39.636 40.800 0.129 0.000 1.041 61 D HN 1.256 nan 8.370 nan 0.000 0.422 62 G N -0.505 108.299 108.800 0.006 0.000 2.246 62 G HA2 -0.302 3.645 3.960 -0.021 0.000 0.273 62 G HA3 -0.302 3.645 3.960 -0.021 0.000 0.273 62 G C 0.195 175.068 174.900 -0.044 0.000 1.055 62 G CA 0.758 45.850 45.100 -0.013 0.000 0.851 62 G HN 0.466 nan 8.290 nan 0.000 0.500 63 M N -0.875 118.688 119.600 -0.062 0.000 2.501 63 M HA 0.415 4.882 4.480 -0.021 0.000 0.293 63 M C -0.408 175.841 176.300 -0.086 0.000 1.192 63 M CA -0.945 54.295 55.300 -0.099 0.000 0.886 63 M CB 2.190 34.684 32.600 -0.177 0.000 1.710 63 M HN -0.149 nan 8.290 nan 0.000 0.457 64 K N 3.650 123.992 120.400 -0.096 0.000 2.457 64 K HA 0.475 4.783 4.320 -0.021 0.000 0.226 64 K C -0.926 175.615 176.600 -0.098 0.000 1.114 64 K CA -0.126 56.101 56.287 -0.100 0.000 1.089 64 K CB -0.131 32.296 32.500 -0.122 0.000 1.739 64 K HN 0.670 nan 8.250 nan 0.000 0.473 65 L N 2.286 123.457 121.223 -0.086 0.000 2.367 65 L HA 0.215 4.543 4.340 -0.021 0.000 0.275 65 L C 0.603 177.462 176.870 -0.018 0.000 1.129 65 L CA -0.602 54.196 54.840 -0.070 0.000 0.839 65 L CB 0.730 42.729 42.059 -0.100 0.000 1.133 65 L HN 0.115 nan 8.230 nan 0.000 0.453 66 V N 0.571 120.496 119.914 0.018 0.000 3.113 66 V HA 0.627 4.734 4.120 -0.021 0.000 0.316 66 V C -0.834 175.334 176.094 0.124 0.000 1.125 66 V CA -0.821 61.529 62.300 0.083 0.000 1.026 66 V CB 1.807 33.702 31.823 0.120 0.000 1.080 66 V HN 0.789 nan 8.190 nan 0.000 0.444 67 Q N 0.449 120.335 119.800 0.143 0.000 2.238 67 Q HA -0.121 4.206 4.340 -0.021 0.000 0.293 67 Q C 0.880 176.926 176.000 0.075 0.000 1.068 67 Q CA 0.830 56.703 55.803 0.116 0.000 0.653 67 Q CB -1.721 27.092 28.738 0.124 0.000 0.781 67 Q HN 1.231 nan 8.270 nan 0.000 0.319 68 T N 0.981 115.574 114.554 0.065 0.000 2.592 68 T HA -0.297 4.040 4.350 -0.021 0.000 0.267 68 T C 1.584 176.315 174.700 0.052 0.000 1.060 68 T CA 1.999 64.126 62.100 0.045 0.000 1.167 68 T CB -0.043 68.852 68.868 0.045 0.000 0.863 68 T HN 0.477 nan 8.240 nan 0.000 0.431 69 R N 1.515 122.059 120.500 0.073 0.000 2.127 69 R HA 0.069 4.397 4.340 -0.021 0.000 0.238 69 R C 2.364 178.710 176.300 0.076 0.000 1.134 69 R CA 1.540 57.700 56.100 0.101 0.000 0.975 69 R CB -0.951 29.415 30.300 0.110 0.000 0.865 69 R HN 0.431 nan 8.270 nan 0.000 0.447 70 A N 0.312 123.172 122.820 0.066 0.000 1.877 70 A HA -0.100 4.208 4.320 -0.021 0.000 0.216 70 A C 2.226 179.836 177.584 0.042 0.000 1.186 70 A CA 1.626 53.700 52.037 0.062 0.000 0.620 70 A CB -0.549 18.486 19.000 0.058 0.000 0.822 70 A HN 0.345 nan 8.150 nan 0.000 0.443 71 I N -0.363 120.218 120.570 0.019 0.000 2.179 71 I HA -0.267 3.891 4.170 -0.021 0.000 0.242 71 I C 2.413 178.498 176.117 -0.054 0.000 1.088 71 I CA 1.198 62.502 61.300 0.007 0.000 1.357 71 I CB -0.420 37.575 38.000 -0.007 0.000 1.051 71 I HN 0.278 nan 8.210 nan 0.000 0.409 72 L N 0.474 121.608 121.223 -0.149 0.000 2.046 72 L HA -0.216 4.111 4.340 -0.021 0.000 0.208 72 L C 2.306 178.763 176.870 -0.688 0.000 1.077 72 L CA 1.294 55.864 54.840 -0.449 0.000 0.747 72 L CB -0.766 41.054 42.059 -0.398 0.000 0.896 72 L HN 0.303 nan 8.230 nan 0.000 0.432 73 N N -0.709 117.778 118.700 -0.355 0.000 2.149 73 N HA -0.242 4.486 4.740 -0.021 0.000 0.188 73 N C 1.667 177.126 175.510 -0.084 0.000 1.019 73 N CA 1.214 54.140 53.050 -0.206 0.000 0.857 73 N CB -0.419 38.166 38.487 0.164 0.000 0.997 73 N HN 0.325 nan 8.380 nan 0.000 0.426 74 Y N 1.319 121.532 120.300 -0.145 0.000 2.163 74 Y HA 0.014 4.551 4.550 -0.021 0.000 0.288 74 Y C 2.086 177.894 175.900 -0.154 0.000 1.136 74 Y CA 1.207 59.246 58.100 -0.102 0.000 1.147 74 Y CB -0.382 38.030 38.460 -0.080 0.000 0.987 74 Y HN -0.035 nan 8.280 nan 0.000 0.509 75 I N 0.018 120.451 120.570 -0.228 0.000 2.226 75 I HA -0.333 3.824 4.170 -0.021 0.000 0.245 75 I C 2.647 178.619 176.117 -0.241 0.000 1.100 75 I CA 1.279 62.451 61.300 -0.214 0.000 1.374 75 I CB -0.827 37.095 38.000 -0.129 0.000 1.057 75 I HN 0.315 nan 8.210 nan 0.000 0.413 76 A N 0.953 123.502 122.820 -0.451 0.000 1.902 76 A HA -0.123 4.184 4.320 -0.021 0.000 0.217 76 A C 2.433 179.924 177.584 -0.155 0.000 1.181 76 A CA 1.974 53.748 52.037 -0.438 0.000 0.623 76 A CB -1.381 17.046 19.000 -0.955 0.000 0.818 76 A HN 0.466 nan 8.150 nan 0.000 0.443 77 G N -0.618 108.139 108.800 -0.072 0.000 2.403 77 G HA2 -0.201 3.746 3.960 -0.021 0.000 0.216 77 G HA3 -0.201 3.746 3.960 -0.021 0.000 0.216 77 G C 1.623 176.423 174.900 -0.166 0.000 1.154 77 G CA 1.079 46.216 45.100 0.062 0.000 0.784 77 G HN 0.575 nan 8.290 nan 0.000 0.538 78 K N -0.490 119.655 120.400 -0.426 0.000 2.097 78 K HA -0.073 4.234 4.320 -0.021 0.000 0.206 78 K C 0.974 177.214 176.600 -0.599 0.000 1.049 78 K CA 0.835 56.735 56.287 -0.645 0.000 0.933 78 K CB -0.187 31.657 32.500 -1.093 0.000 0.717 78 K HN 0.398 nan 8.250 nan 0.000 0.442 79 Y N 1.262 121.463 120.300 -0.165 0.000 2.645 79 Y HA 0.198 4.735 4.550 -0.021 0.000 0.307 79 Y C -0.435 175.426 175.900 -0.065 0.000 1.151 79 Y CA -0.552 57.484 58.100 -0.108 0.000 1.291 79 Y CB -0.420 37.971 38.460 -0.114 0.000 1.135 79 Y HN 0.164 nan 8.280 nan 0.000 0.523 80 N N 0.285 119.003 118.700 0.031 0.000 2.725 80 N HA -0.218 4.509 4.740 -0.021 0.000 0.251 80 N C -0.343 175.215 175.510 0.080 0.000 1.031 80 N CA 0.730 53.809 53.050 0.049 0.000 0.720 80 N CB -1.483 37.024 38.487 0.033 0.000 0.930 80 N HN 0.472 nan 8.380 nan 0.000 0.543 81 L N -1.316 119.968 121.223 0.101 0.000 3.168 81 L HA 0.219 4.547 4.340 -0.021 0.000 0.277 81 L C 0.200 177.199 176.870 0.215 0.000 1.245 81 L CA -0.127 54.788 54.840 0.124 0.000 1.035 81 L CB 0.209 42.320 42.059 0.087 0.000 1.399 81 L HN 0.202 nan 8.230 nan 0.000 0.580 82 Y N 1.191 121.540 120.300 0.082 0.000 2.720 82 Y HA 0.510 5.047 4.550 -0.021 0.000 0.268 82 Y C 1.028 176.970 175.900 0.070 0.000 1.142 82 Y CA -0.603 57.562 58.100 0.108 0.000 1.193 82 Y CB 0.151 38.651 38.460 0.066 0.000 1.176 82 Y HN 0.200 nan 8.280 nan 0.000 0.542 83 G N 1.316 110.247 108.800 0.218 0.000 2.828 83 G HA2 -0.297 3.651 3.960 -0.021 0.000 0.463 83 G HA3 -0.297 3.651 3.960 -0.021 0.000 0.463 83 G C 0.764 175.695 174.900 0.050 0.000 1.394 83 G CA -0.018 45.148 45.100 0.109 0.000 0.862 83 G HN 0.411 nan 8.290 nan 0.000 0.540 84 K N -0.603 119.810 120.400 0.022 0.000 2.276 84 K HA 0.329 4.637 4.320 -0.021 0.000 0.198 84 K C 0.573 177.163 176.600 -0.016 0.000 1.052 84 K CA 1.340 57.629 56.287 0.004 0.000 0.984 84 K CB 0.339 32.843 32.500 0.006 0.000 0.836 84 K HN 0.809 nan 8.250 nan 0.000 0.490 85 D N -0.702 119.684 120.400 -0.024 0.000 2.636 85 D HA 0.174 4.801 4.640 -0.021 0.000 0.275 85 D C 0.786 177.048 176.300 -0.063 0.000 1.130 85 D CA -0.883 53.094 54.000 -0.039 0.000 1.031 85 D CB 0.621 41.407 40.800 -0.024 0.000 1.451 85 D HN -0.123 nan 8.370 nan 0.000 0.505 86 L N -0.799 120.384 121.223 -0.067 0.000 2.079 86 L HA -0.166 4.161 4.340 -0.021 0.000 0.210 86 L C 2.079 178.906 176.870 -0.071 0.000 1.081 86 L CA 1.328 56.119 54.840 -0.082 0.000 0.752 86 L CB -0.426 41.595 42.059 -0.063 0.000 0.896 86 L HN 0.386 nan 8.230 nan 0.000 0.433 87 K N 0.182 120.553 120.400 -0.048 0.000 2.026 87 K HA -0.159 4.148 4.320 -0.021 0.000 0.208 87 K C 2.013 178.584 176.600 -0.048 0.000 1.048 87 K CA 1.318 57.580 56.287 -0.040 0.000 0.929 87 K CB -0.070 32.418 32.500 -0.020 0.000 0.713 87 K HN 0.302 nan 8.250 nan 0.000 0.439 88 E N -0.328 119.851 120.200 -0.035 0.000 2.106 88 E HA -0.141 4.196 4.350 -0.021 0.000 0.192 88 E C 2.144 178.725 176.600 -0.032 0.000 0.984 88 E CA 0.659 57.046 56.400 -0.022 0.000 0.806 88 E CB -0.003 29.704 29.700 0.012 0.000 0.750 88 E HN 0.192 nan 8.360 nan 0.000 0.458 89 R N 0.455 120.918 120.500 -0.062 0.000 2.081 89 R HA -0.095 4.232 4.340 -0.021 0.000 0.235 89 R C 2.357 178.617 176.300 -0.066 0.000 1.131 89 R CA 1.065 57.108 56.100 -0.095 0.000 0.960 89 R CB -0.241 29.882 30.300 -0.295 0.000 0.856 89 R HN 0.096 nan 8.270 nan 0.000 0.436 90 A N 1.148 123.913 122.820 -0.091 0.000 1.908 90 A HA -0.149 4.158 4.320 -0.021 0.000 0.218 90 A C 2.185 179.670 177.584 -0.164 0.000 1.181 90 A CA 1.159 53.139 52.037 -0.095 0.000 0.627 90 A CB -0.516 18.436 19.000 -0.081 0.000 0.818 90 A HN 0.205 nan 8.150 nan 0.000 0.445 91 L N -0.718 120.372 121.223 -0.222 0.000 2.056 91 L HA -0.170 4.157 4.340 -0.021 0.000 0.207 91 L C 2.516 178.998 176.870 -0.646 0.000 1.078 91 L CA 1.279 55.820 54.840 -0.498 0.000 0.749 91 L CB -0.566 41.257 42.059 -0.393 0.000 0.901 91 L HN 0.380 nan 8.230 nan 0.000 0.433 92 I N -0.139 120.286 120.570 -0.241 0.000 2.179 92 I HA -0.308 3.849 4.170 -0.021 0.000 0.242 92 I C 2.142 178.185 176.117 -0.123 0.000 1.088 92 I CA 1.272 62.525 61.300 -0.080 0.000 1.357 92 I CB -0.408 37.698 38.000 0.176 0.000 1.051 92 I HN 0.279 nan 8.210 nan 0.000 0.409 93 D N 0.434 120.808 120.400 -0.045 0.000 2.144 93 D HA -0.212 4.415 4.640 -0.021 0.000 0.199 93 D C 2.092 178.335 176.300 -0.095 0.000 0.984 93 D CA 1.291 55.264 54.000 -0.045 0.000 0.834 93 D CB -0.163 40.662 40.800 0.042 0.000 0.955 93 D HN 0.344 nan 8.370 nan 0.000 0.465 94 M N -0.384 119.134 119.600 -0.138 0.000 2.132 94 M HA -0.222 4.245 4.480 -0.021 0.000 0.263 94 M C 1.780 178.130 176.300 0.083 0.000 1.065 94 M CA 1.346 56.602 55.300 -0.074 0.000 1.122 94 M CB -0.051 32.461 32.600 -0.147 0.000 1.365 94 M HN -0.083 nan 8.290 nan 0.000 0.411 95 Y N -0.086 120.224 120.300 0.016 0.000 2.163 95 Y HA -0.120 4.419 4.550 -0.019 0.000 0.288 95 Y C 2.559 178.472 175.900 0.023 0.000 1.136 95 Y CA 0.976 59.146 58.100 0.117 0.000 1.147 95 Y CB -1.512 37.016 38.460 0.114 0.000 0.987 95 Y HN 0.056 nan 8.280 nan 0.000 0.509 96 V N -0.182 119.697 119.914 -0.058 0.000 2.490 96 V HA -0.223 3.885 4.120 -0.021 0.000 0.250 96 V C 2.506 178.488 176.094 -0.187 0.000 1.061 96 V CA 1.800 63.880 62.300 -0.367 0.000 1.064 96 V CB -1.336 29.895 31.823 -0.987 0.000 0.670 96 V HN 0.541 nan 8.190 nan 0.000 0.461 97 G N -0.002 108.752 108.800 -0.077 0.000 2.422 97 G HA2 -0.143 3.804 3.960 -0.021 0.000 0.218 97 G HA3 -0.143 3.804 3.960 -0.021 0.000 0.218 97 G C 1.592 176.512 174.900 0.034 0.000 1.146 97 G CA 0.905 45.992 45.100 -0.021 0.000 0.769 97 G HN 0.571 nan 8.290 nan 0.000 0.547 98 G N 0.654 109.536 108.800 0.137 0.000 2.404 98 G HA2 -0.143 3.804 3.960 -0.021 0.000 0.215 98 G HA3 -0.143 3.804 3.960 -0.021 0.000 0.215 98 G C 1.990 176.833 174.900 -0.095 0.000 1.174 98 G CA 2.081 47.307 45.100 0.210 0.000 0.780 98 G HN 0.531 nan 8.290 nan 0.000 0.537 99 T N -1.277 113.277 114.554 0.000 0.000 2.951 99 T HA -0.062 4.276 4.350 -0.021 0.000 0.268 99 T C 1.823 176.427 174.700 -0.160 0.000 1.073 99 T CA 1.560 63.564 62.100 -0.161 0.000 1.134 99 T CB -0.086 68.703 68.868 -0.133 0.000 0.884 99 T HN 0.216 nan 8.240 nan 0.000 0.479 100 D N 1.587 121.989 120.400 0.003 0.000 2.144 100 D HA -0.089 4.538 4.640 -0.021 0.000 0.200 100 D C 1.765 177.957 176.300 -0.180 0.000 0.978 100 D CA 0.862 54.880 54.000 0.030 0.000 0.833 100 D CB -0.376 40.441 40.800 0.029 0.000 0.961 100 D HN 0.220 nan 8.370 nan 0.000 0.470 101 D N -0.450 119.794 120.400 -0.260 0.000 2.123 101 D HA -0.108 4.519 4.640 -0.021 0.000 0.200 101 D C 2.046 177.887 176.300 -0.764 0.000 0.976 101 D CA 0.338 54.070 54.000 -0.447 0.000 0.831 101 D CB -0.321 40.329 40.800 -0.251 0.000 0.974 101 D HN 0.204 nan 8.370 nan 0.000 0.469 102 L N 0.482 121.303 121.223 -0.671 0.000 1.989 102 L HA -0.104 4.223 4.340 -0.021 0.000 0.211 102 L C 2.184 178.875 176.870 -0.298 0.000 1.071 102 L CA 1.688 56.215 54.840 -0.522 0.000 0.749 102 L CB -0.575 41.072 42.059 -0.686 0.000 0.890 102 L HN -0.006 nan 8.230 nan 0.000 0.431 103 M N -1.141 118.279 119.600 -0.299 0.000 2.296 103 M HA -0.078 4.389 4.480 -0.021 0.000 0.265 103 M C 2.081 178.287 176.300 -0.156 0.000 1.064 103 M CA 1.280 56.458 55.300 -0.202 0.000 1.109 103 M CB -0.943 31.515 32.600 -0.237 0.000 1.396 103 M HN 0.491 nan 8.290 nan 0.000 0.430 104 G N -0.004 108.639 108.800 -0.261 0.000 2.448 104 G HA2 -0.196 3.751 3.960 -0.021 0.000 0.219 104 G HA3 -0.196 3.751 3.960 -0.021 0.000 0.219 104 G C 1.051 175.876 174.900 -0.125 0.000 1.127 104 G CA 0.503 45.470 45.100 -0.221 0.000 0.766 104 G HN 0.325 nan 8.290 nan 0.000 0.552 105 F N 0.220 120.195 119.950 0.041 0.000 2.502 105 F HA 0.221 4.735 4.527 -0.021 0.000 0.298 105 F C 2.198 178.070 175.800 0.120 0.000 1.111 105 F CA 0.242 58.311 58.000 0.115 0.000 1.445 105 F CB -0.115 38.982 39.000 0.162 0.000 1.081 105 F HN 0.063 nan 8.300 nan 0.000 0.558 106 L N -1.012 120.333 121.223 0.204 0.000 2.607 106 L HA 0.057 4.384 4.340 -0.021 0.000 0.228 106 L C 1.966 178.945 176.870 0.182 0.000 1.123 106 L CA -0.112 54.816 54.840 0.146 0.000 0.890 106 L CB -0.086 41.968 42.059 -0.008 0.000 1.103 106 L HN 0.088 nan 8.230 nan 0.000 0.468 107 L N 0.010 121.327 121.223 0.156 0.000 2.093 107 L HA -0.168 4.160 4.340 -0.021 0.000 0.208 107 L C 2.537 179.547 176.870 0.234 0.000 1.085 107 L CA 2.145 57.080 54.840 0.158 0.000 0.755 107 L CB -0.179 41.932 42.059 0.087 0.000 0.904 107 L HN 0.336 nan 8.230 nan 0.000 0.435 108 S N -2.285 113.557 115.700 0.237 0.000 2.503 108 S HA -0.077 4.380 4.470 -0.021 0.000 0.217 108 S C 1.938 176.764 174.600 0.378 0.000 0.999 108 S CA 0.099 58.454 58.200 0.258 0.000 0.914 108 S CB -0.984 62.299 63.200 0.138 0.000 0.782 108 S HN 0.361 nan 8.310 nan 0.000 0.520 109 F N 4.016 124.082 119.950 0.194 0.000 2.063 109 F HA -0.100 4.414 4.527 -0.021 0.000 0.297 109 F C -1.057 174.829 175.800 0.143 0.000 1.099 109 F CA 1.946 60.036 58.000 0.150 0.000 1.220 109 F CB -1.485 37.584 39.000 0.114 0.000 0.972 109 F HN 0.227 nan 8.300 nan 0.000 0.487 110 P HA -0.200 nan 4.420 nan 0.000 0.217 110 P C 1.224 178.442 177.300 -0.137 0.000 1.148 110 P CA 1.746 64.869 63.100 0.038 0.000 0.828 110 P CB -0.298 31.418 31.700 0.026 0.000 0.783 111 F N -1.934 118.019 119.950 0.005 0.000 2.797 111 F HA 0.137 4.651 4.527 -0.022 0.000 0.302 111 F C 1.315 177.087 175.800 -0.047 0.000 1.130 111 F CA -0.054 57.933 58.000 -0.021 0.000 1.387 111 F CB -0.698 38.292 39.000 -0.018 0.000 1.107 111 F HN -0.185 nan 8.300 nan 0.000 0.577 112 L N -0.303 120.943 121.223 0.039 0.000 2.468 112 L HA 0.309 4.636 4.340 -0.021 0.000 0.254 112 L C 0.948 177.754 176.870 -0.107 0.000 1.171 112 L CA -0.785 54.022 54.840 -0.055 0.000 0.809 112 L CB 0.665 42.626 42.059 -0.164 0.000 1.155 112 L HN 0.032 nan 8.230 nan 0.000 0.473 113 S N -0.184 115.465 115.700 -0.086 0.000 2.672 113 S HA 0.403 4.860 4.470 -0.021 0.000 0.276 113 S C 0.885 175.420 174.600 -0.109 0.000 1.207 113 S CA -0.196 57.959 58.200 -0.075 0.000 1.002 113 S CB 1.600 64.778 63.200 -0.036 0.000 0.998 113 S HN 0.674 nan 8.310 nan 0.000 0.542 114 A N 0.830 123.603 122.820 -0.079 0.000 2.024 114 A HA -0.094 4.214 4.320 -0.021 0.000 0.220 114 A C 2.117 179.671 177.584 -0.050 0.000 1.164 114 A CA 1.424 53.420 52.037 -0.068 0.000 0.643 114 A CB -0.814 18.163 19.000 -0.037 0.000 0.806 114 A HN 0.859 nan 8.150 nan 0.000 0.451 115 E N 0.600 120.777 120.200 -0.039 0.000 2.015 115 E HA -0.148 4.189 4.350 -0.021 0.000 0.191 115 E C 1.425 178.011 176.600 -0.024 0.000 0.991 115 E CA 1.339 57.726 56.400 -0.022 0.000 0.802 115 E CB -0.592 29.098 29.700 -0.016 0.000 0.759 115 E HN 0.610 nan 8.360 nan 0.000 0.447 116 D N 0.997 121.374 120.400 -0.039 0.000 2.219 116 D HA -0.099 4.528 4.640 -0.021 0.000 0.205 116 D C 1.800 178.073 176.300 -0.046 0.000 0.970 116 D CA 0.698 54.677 54.000 -0.035 0.000 0.851 116 D CB -0.052 40.726 40.800 -0.037 0.000 0.943 116 D HN 0.169 nan 8.370 nan 0.000 0.488 117 K N 0.558 120.871 120.400 -0.145 0.000 2.057 117 K HA -0.082 4.226 4.320 -0.021 0.000 0.207 117 K C 2.187 178.847 176.600 0.100 0.000 1.049 117 K CA 0.644 56.767 56.287 -0.274 0.000 0.931 117 K CB 0.007 32.179 32.500 -0.547 0.000 0.714 117 K HN 0.009 nan 8.250 nan 0.000 0.440 118 V N 1.741 121.695 119.914 0.068 0.000 2.626 118 V HA -0.223 3.884 4.120 -0.021 0.000 0.252 118 V C 1.927 178.094 176.094 0.121 0.000 1.067 118 V CA 1.627 63.994 62.300 0.113 0.000 1.081 118 V CB -0.417 31.444 31.823 0.063 0.000 0.686 118 V HN 0.285 nan 8.190 nan 0.000 0.468 119 K N -0.078 120.378 120.400 0.094 0.000 2.044 119 K HA -0.170 4.138 4.320 -0.021 0.000 0.204 119 K C 2.307 178.994 176.600 0.146 0.000 1.049 119 K CA 1.287 57.626 56.287 0.086 0.000 0.945 119 K CB -0.203 32.318 32.500 0.034 0.000 0.724 119 K HN 0.280 nan 8.250 nan 0.000 0.440 120 Q N 1.070 120.986 119.800 0.193 0.000 2.084 120 Q HA -0.169 4.158 4.340 -0.021 0.000 0.202 120 Q C 2.127 178.328 176.000 0.335 0.000 0.978 120 Q CA 1.544 57.523 55.803 0.294 0.000 0.844 120 Q CB -0.585 28.390 28.738 0.394 0.000 0.898 120 Q HN 0.389 nan 8.270 nan 0.000 0.426 121 C N -0.384 119.139 119.300 0.372 0.000 2.425 121 C HA -0.008 4.439 4.460 -0.021 0.000 0.277 121 C C 2.621 177.678 174.990 0.112 0.000 1.280 121 C CA 1.221 60.356 59.018 0.195 0.000 1.744 121 C CB -1.342 26.539 27.740 0.236 0.000 1.989 121 C HN 0.632 nan 8.230 nan 0.000 0.491 122 A N -1.076 121.825 122.820 0.135 0.000 1.968 122 A HA -0.007 4.300 4.320 -0.021 0.000 0.217 122 A C 1.930 179.567 177.584 0.088 0.000 1.169 122 A CA 1.389 53.481 52.037 0.092 0.000 0.638 122 A CB -0.905 18.150 19.000 0.092 0.000 0.812 122 A HN 0.656 nan 8.150 nan 0.000 0.446 123 F N 0.700 120.631 119.950 -0.030 0.000 2.113 123 F HA -0.115 4.400 4.527 -0.019 0.000 0.297 123 F C 2.203 177.923 175.800 -0.134 0.000 1.103 123 F CA 1.787 59.729 58.000 -0.097 0.000 1.248 123 F CB -0.356 38.565 39.000 -0.131 0.000 0.999 123 F HN 0.026 nan 8.300 nan 0.000 0.475 124 V N -0.199 119.648 119.914 -0.112 0.000 2.261 124 V HA -0.303 3.804 4.120 -0.021 0.000 0.246 124 V C 2.437 178.406 176.094 -0.208 0.000 1.047 124 V CA 1.831 64.018 62.300 -0.188 0.000 1.015 124 V CB -0.969 30.834 31.823 -0.034 0.000 0.642 124 V HN 0.250 nan 8.190 nan 0.000 0.446 125 V N 0.216 120.056 119.914 -0.124 0.000 2.392 125 V HA -0.288 3.820 4.120 -0.021 0.000 0.249 125 V C 2.527 178.542 176.094 -0.132 0.000 1.059 125 V CA 2.300 64.538 62.300 -0.103 0.000 1.051 125 V CB -0.705 31.101 31.823 -0.029 0.000 0.658 125 V HN 0.667 nan 8.190 nan 0.000 0.455 126 E N 0.684 120.789 120.200 -0.157 0.000 2.031 126 E HA -0.209 4.128 4.350 -0.021 0.000 0.193 126 E C 2.215 178.675 176.600 -0.232 0.000 0.994 126 E CA 1.419 57.721 56.400 -0.163 0.000 0.800 126 E CB -0.215 29.388 29.700 -0.162 0.000 0.752 126 E HN 0.323 nan 8.360 nan 0.000 0.447 127 K N 0.292 120.470 120.400 -0.369 0.000 2.097 127 K HA -0.038 4.270 4.320 -0.021 0.000 0.206 127 K C 2.079 178.581 176.600 -0.163 0.000 1.049 127 K CA 1.141 57.246 56.287 -0.302 0.000 0.933 127 K CB -0.649 31.625 32.500 -0.377 0.000 0.717 127 K HN 0.263 nan 8.250 nan 0.000 0.442 128 A N 1.282 123.944 122.820 -0.265 0.000 1.858 128 A HA -0.169 4.138 4.320 -0.021 0.000 0.216 128 A C 2.361 179.556 177.584 -0.648 0.000 1.190 128 A CA 2.755 54.430 52.037 -0.604 0.000 0.617 128 A CB -1.116 17.382 19.000 -0.837 0.000 0.827 128 A HN 0.503 nan 8.150 nan 0.000 0.443 129 T N -2.317 112.069 114.554 -0.281 0.000 3.023 129 T HA -0.048 4.289 4.350 -0.021 0.000 0.266 129 T C 1.771 176.536 174.700 0.108 0.000 1.093 129 T CA 1.750 63.890 62.100 0.066 0.000 1.129 129 T CB -0.374 68.614 68.868 0.199 0.000 0.899 129 T HN 0.656 nan 8.240 nan 0.000 0.491 130 S N 0.082 115.757 115.700 -0.042 0.000 2.497 130 S HA 0.310 4.768 4.470 -0.021 0.000 0.218 130 S C 1.946 176.470 174.600 -0.127 0.000 1.023 130 S CA -0.271 57.904 58.200 -0.042 0.000 0.913 130 S CB 0.033 63.195 63.200 -0.063 0.000 0.800 130 S HN 0.536 nan 8.310 nan 0.000 0.505 131 R N -0.851 119.504 120.500 -0.241 0.000 2.197 131 R HA 0.311 4.639 4.340 -0.021 0.000 0.188 131 R C 1.467 177.446 176.300 -0.535 0.000 1.015 131 R CA 0.215 56.063 56.100 -0.419 0.000 1.132 131 R CB -0.187 29.752 30.300 -0.600 0.000 1.134 131 R HN 0.340 nan 8.270 nan 0.000 0.560 132 Y N -0.047 120.121 120.300 -0.220 0.000 2.177 132 Y HA 0.020 4.557 4.550 -0.022 0.000 0.291 132 Y C 2.023 177.861 175.900 -0.104 0.000 1.117 132 Y CA 1.065 59.048 58.100 -0.195 0.000 1.114 132 Y CB -0.531 37.859 38.460 -0.116 0.000 1.017 132 Y HN -0.047 nan 8.280 nan 0.000 0.505 133 F N -0.033 119.840 119.950 -0.129 0.000 2.120 133 F HA -0.142 4.370 4.527 -0.025 0.000 0.300 133 F C -0.531 174.957 175.800 -0.521 0.000 1.095 133 F CA 0.761 58.474 58.000 -0.478 0.000 1.249 133 F CB -2.503 35.811 39.000 -1.144 0.000 0.995 133 F HN 0.098 nan 8.300 nan 0.000 0.480 134 P HA -0.125 nan 4.420 nan 0.000 0.217 134 P C 1.626 178.880 177.300 -0.075 0.000 1.150 134 P CA 2.195 65.312 63.100 0.029 0.000 0.832 134 P CB -0.156 31.593 31.700 0.081 0.000 0.787 135 A N -1.243 121.451 122.820 -0.210 0.000 1.858 135 A HA -0.221 4.087 4.320 -0.021 0.000 0.216 135 A C 1.998 179.354 177.584 -0.380 0.000 1.190 135 A CA 1.555 53.391 52.037 -0.336 0.000 0.617 135 A CB -1.947 16.736 19.000 -0.529 0.000 0.827 135 A HN 0.121 nan 8.150 nan 0.000 0.443 136 Y N -0.314 119.875 120.300 -0.184 0.000 2.242 136 Y HA -0.094 4.443 4.550 -0.023 0.000 0.291 136 Y C 2.415 178.152 175.900 -0.272 0.000 1.137 136 Y CA 1.377 59.292 58.100 -0.309 0.000 1.181 136 Y CB -0.611 37.636 38.460 -0.355 0.000 0.989 136 Y HN 0.487 nan 8.280 nan 0.000 0.527 137 E N 1.161 121.326 120.200 -0.058 0.000 2.058 137 E HA -0.243 4.094 4.350 -0.021 0.000 0.194 137 E C 2.191 178.791 176.600 -0.000 0.000 0.997 137 E CA 1.786 58.178 56.400 -0.014 0.000 0.801 137 E CB -0.185 29.592 29.700 0.128 0.000 0.746 137 E HN 0.372 nan 8.360 nan 0.000 0.450 138 K N -0.243 120.152 120.400 -0.008 0.000 2.097 138 K HA -0.122 4.186 4.320 -0.021 0.000 0.206 138 K C 1.953 178.576 176.600 0.039 0.000 1.049 138 K CA 1.426 57.720 56.287 0.012 0.000 0.933 138 K CB -0.067 32.429 32.500 -0.005 0.000 0.717 138 K HN 0.101 nan 8.250 nan 0.000 0.442 139 V N 1.905 121.804 119.914 -0.025 0.000 2.295 139 V HA -0.265 3.843 4.120 -0.021 0.000 0.246 139 V C 2.355 178.481 176.094 0.053 0.000 1.049 139 V CA 1.705 63.992 62.300 -0.022 0.000 1.024 139 V CB -0.373 31.289 31.823 -0.268 0.000 0.648 139 V HN 0.324 nan 8.190 nan 0.000 0.447 140 L N -0.299 120.913 121.223 -0.019 0.000 2.046 140 L HA -0.208 4.119 4.340 -0.021 0.000 0.208 140 L C 2.572 179.487 176.870 0.075 0.000 1.077 140 L CA 2.019 56.868 54.840 0.015 0.000 0.747 140 L CB -0.662 41.373 42.059 -0.040 0.000 0.896 140 L HN 0.304 nan 8.230 nan 0.000 0.432 141 K N 0.343 120.781 120.400 0.064 0.000 2.001 141 K HA -0.190 4.117 4.320 -0.021 0.000 0.208 141 K C 1.685 178.327 176.600 0.070 0.000 1.048 141 K CA 1.921 58.244 56.287 0.060 0.000 0.932 141 K CB -0.013 32.514 32.500 0.045 0.000 0.715 141 K HN 0.144 nan 8.250 nan 0.000 0.437 142 D N -0.326 120.129 120.400 0.092 0.000 2.178 142 D HA -0.124 4.503 4.640 -0.021 0.000 0.201 142 D C 1.337 177.604 176.300 -0.055 0.000 0.980 142 D CA 1.283 55.297 54.000 0.024 0.000 0.842 142 D CB -0.023 40.790 40.800 0.021 0.000 0.948 142 D HN 0.405 nan 8.370 nan 0.000 0.472 143 H N -1.486 117.604 119.070 0.032 0.000 2.592 143 H HA 0.360 4.903 4.556 -0.022 0.000 0.265 143 H C 1.215 176.572 175.328 0.049 0.000 0.955 143 H CA 0.474 56.551 56.048 0.047 0.000 1.175 143 H CB 0.444 30.246 29.762 0.066 0.000 1.433 143 H HN 0.061 nan 8.280 nan 0.000 0.537 144 G N 1.448 110.334 108.800 0.144 0.000 2.338 144 G HA2 -0.298 3.649 3.960 -0.021 0.000 0.296 144 G HA3 -0.298 3.649 3.960 -0.021 0.000 0.296 144 G C -0.218 174.752 174.900 0.118 0.000 1.040 144 G CA 0.230 45.390 45.100 0.100 0.000 1.004 144 G HN 0.458 nan 8.290 nan 0.000 0.509 145 Q N -1.123 118.758 119.800 0.133 0.000 2.359 145 Q HA 0.510 4.837 4.340 -0.021 0.000 0.275 145 Q C -0.015 176.046 176.000 0.102 0.000 1.082 145 Q CA -1.009 54.881 55.803 0.145 0.000 0.849 145 Q CB 1.457 30.302 28.738 0.178 0.000 1.377 145 Q HN 0.149 nan 8.270 nan 0.000 0.452 146 D N -0.168 120.297 120.400 0.108 0.000 2.379 146 D HA 0.182 4.809 4.640 -0.021 0.000 0.208 146 D C -0.552 175.541 176.300 -0.345 0.000 1.065 146 D CA 0.677 54.620 54.000 -0.096 0.000 0.848 146 D CB 0.573 41.284 40.800 -0.149 0.000 0.949 146 D HN 0.208 nan 8.370 nan 0.000 0.509 147 F N -0.330 119.723 119.950 0.171 0.000 2.588 147 F HA 0.316 4.832 4.527 -0.019 0.000 0.314 147 F C 1.310 177.202 175.800 0.152 0.000 1.069 147 F CA -0.902 57.227 58.000 0.215 0.000 0.931 147 F CB 1.651 40.742 39.000 0.151 0.000 1.260 147 F HN -0.390 nan 8.300 nan 0.000 0.465 148 L N 0.841 122.259 121.223 0.325 0.000 2.083 148 L HA -0.000 4.327 4.340 -0.021 0.000 0.209 148 L C -0.125 176.897 176.870 0.253 0.000 1.083 148 L CA 0.955 55.888 54.840 0.155 0.000 0.752 148 L CB -0.295 41.820 42.059 0.095 0.000 0.899 148 L HN 0.274 nan 8.230 nan 0.000 0.433 149 V N -1.237 118.846 119.914 0.281 0.000 2.760 149 V HA 0.529 4.636 4.120 -0.021 0.000 0.309 149 V C 0.730 176.919 176.094 0.158 0.000 1.077 149 V CA -0.328 62.098 62.300 0.210 0.000 0.910 149 V CB 1.331 33.266 31.823 0.187 0.000 1.008 149 V HN 0.335 nan 8.190 nan 0.000 0.424 150 G N 3.916 112.788 108.800 0.120 0.000 2.200 150 G HA2 -0.368 3.579 3.960 -0.021 0.000 0.267 150 G HA3 -0.368 3.579 3.960 -0.021 0.000 0.267 150 G C 0.601 175.551 174.900 0.084 0.000 0.993 150 G CA 1.004 46.155 45.100 0.085 0.000 0.701 150 G HN 1.522 nan 8.290 nan 0.000 0.524 151 N N -1.290 117.505 118.700 0.159 0.000 2.710 151 N HA -0.233 4.494 4.740 -0.021 0.000 0.249 151 N C 0.366 175.886 175.510 0.017 0.000 1.059 151 N CA 2.204 55.392 53.050 0.230 0.000 0.720 151 N CB -0.647 37.954 38.487 0.191 0.000 0.983 151 N HN 1.350 nan 8.380 nan 0.000 0.544 152 R N -1.353 119.020 120.500 -0.213 0.000 2.604 152 R HA 0.460 4.788 4.340 -0.021 0.000 0.270 152 R C -0.813 175.128 176.300 -0.598 0.000 1.052 152 R CA -1.149 54.565 56.100 -0.644 0.000 0.902 152 R CB 0.514 30.650 30.300 -0.273 0.000 1.233 152 R HN 0.025 nan 8.270 nan 0.000 0.455 153 L N 2.547 123.256 121.223 -0.856 0.000 2.653 153 L HA 0.102 4.430 4.340 -0.021 0.000 0.288 153 L C -0.489 176.386 176.870 0.008 0.000 1.243 153 L CA 1.579 56.297 54.840 -0.202 0.000 0.906 153 L CB 0.492 42.496 42.059 -0.092 0.000 1.154 153 L HN 0.955 nan 8.230 nan 0.000 0.498 154 S N 3.546 119.341 115.700 0.159 0.000 2.638 154 S HA 0.244 4.701 4.470 -0.021 0.000 0.274 154 S C 0.131 174.895 174.600 0.274 0.000 1.157 154 S CA -0.484 57.835 58.200 0.197 0.000 0.826 154 S CB 0.070 63.393 63.200 0.205 0.000 1.139 154 S HN 0.785 nan 8.310 nan 0.000 0.474 155 W N 1.931 123.256 121.300 0.042 0.000 2.308 155 W HA -0.119 4.529 4.660 -0.020 0.000 0.301 155 W C 2.203 178.755 176.519 0.055 0.000 1.220 155 W CA 2.493 59.837 57.345 -0.001 0.000 1.240 155 W CB -1.164 28.207 29.460 -0.148 0.000 1.142 155 W HN 0.924 nan 8.180 nan 0.000 0.521 156 A N 0.217 123.061 122.820 0.040 0.000 1.940 156 A HA -0.245 4.062 4.320 -0.021 0.000 0.219 156 A C 1.836 179.462 177.584 0.070 0.000 1.176 156 A CA 2.116 54.120 52.037 -0.055 0.000 0.631 156 A CB -0.930 18.148 19.000 0.129 0.000 0.814 156 A HN 0.362 nan 8.150 nan 0.000 0.446 157 D N -0.056 120.480 120.400 0.226 0.000 2.117 157 D HA -0.094 4.534 4.640 -0.021 0.000 0.198 157 D C 1.890 178.339 176.300 0.248 0.000 0.982 157 D CA 1.269 55.491 54.000 0.371 0.000 0.828 157 D CB -0.289 40.755 40.800 0.406 0.000 0.967 157 D HN 0.543 nan 8.370 nan 0.000 0.464 158 I N 0.424 121.127 120.570 0.221 0.000 2.315 158 I HA -0.221 3.936 4.170 -0.021 0.000 0.248 158 I C 2.503 178.674 176.117 0.090 0.000 1.117 158 I CA 0.937 62.368 61.300 0.217 0.000 1.404 158 I CB -0.275 37.926 38.000 0.334 0.000 1.071 158 I HN 0.111 nan 8.210 nan 0.000 0.419 159 H N 0.431 119.466 119.070 -0.058 0.000 2.428 159 H HA -0.117 4.426 4.556 -0.021 0.000 0.296 159 H C 2.147 177.310 175.328 -0.276 0.000 1.062 159 H CA 1.225 57.145 56.048 -0.213 0.000 1.350 159 H CB 0.369 29.907 29.762 -0.373 0.000 1.403 159 H HN 0.199 nan 8.280 nan 0.000 0.533 160 L N 0.875 122.002 121.223 -0.160 0.000 2.109 160 L HA -0.105 4.222 4.340 -0.021 0.000 0.207 160 L C 2.338 179.115 176.870 -0.156 0.000 1.086 160 L CA 1.062 55.740 54.840 -0.271 0.000 0.760 160 L CB -0.808 41.010 42.059 -0.402 0.000 0.910 160 L HN 0.204 nan 8.230 nan 0.000 0.437 161 L N -0.168 121.030 121.223 -0.041 0.000 2.046 161 L HA -0.203 4.124 4.340 -0.021 0.000 0.208 161 L C 2.454 179.143 176.870 -0.301 0.000 1.077 161 L CA 2.043 56.839 54.840 -0.072 0.000 0.747 161 L CB -0.862 41.189 42.059 -0.013 0.000 0.896 161 L HN 0.528 nan 8.230 nan 0.000 0.432 162 E N -0.575 119.232 120.200 -0.655 0.000 2.051 162 E HA -0.245 4.092 4.350 -0.021 0.000 0.192 162 E C 2.084 178.384 176.600 -0.499 0.000 0.991 162 E CA 1.188 57.005 56.400 -0.971 0.000 0.799 162 E CB -0.168 28.679 29.700 -1.422 0.000 0.748 162 E HN 0.626 nan 8.360 nan 0.000 0.449 163 A N 1.177 123.740 122.820 -0.429 0.000 1.902 163 A HA -0.177 4.130 4.320 -0.021 0.000 0.217 163 A C 2.176 179.702 177.584 -0.096 0.000 1.181 163 A CA 1.311 53.184 52.037 -0.273 0.000 0.623 163 A CB -0.642 18.190 19.000 -0.280 0.000 0.818 163 A HN 0.325 nan 8.150 nan 0.000 0.443 164 I N -0.248 120.283 120.570 -0.065 0.000 2.163 164 I HA -0.277 3.880 4.170 -0.021 0.000 0.243 164 I C 2.329 178.451 176.117 0.008 0.000 1.085 164 I CA 1.283 62.589 61.300 0.009 0.000 1.347 164 I CB -0.326 37.606 38.000 -0.113 0.000 1.044 164 I HN 0.308 nan 8.210 nan 0.000 0.408 165 L N -0.443 120.759 121.223 -0.035 0.000 2.131 165 L HA -0.220 4.107 4.340 -0.021 0.000 0.210 165 L C 2.587 179.457 176.870 -0.001 0.000 1.092 165 L CA 1.252 56.096 54.840 0.005 0.000 0.759 165 L CB -0.443 41.649 42.059 0.054 0.000 0.903 165 L HN 0.314 nan 8.230 nan 0.000 0.435 166 M N -1.046 118.528 119.600 -0.043 0.000 2.254 166 M HA -0.141 4.326 4.480 -0.021 0.000 0.265 166 M C 2.225 178.499 176.300 -0.044 0.000 1.066 166 M CA 1.169 56.436 55.300 -0.055 0.000 1.123 166 M CB -0.115 32.424 32.600 -0.102 0.000 1.388 166 M HN 0.087 nan 8.290 nan 0.000 0.425 167 V N 0.197 120.112 119.914 0.002 0.000 2.453 167 V HA -0.193 3.914 4.120 -0.021 0.000 0.247 167 V C 1.927 178.051 176.094 0.050 0.000 1.048 167 V CA 1.606 63.925 62.300 0.033 0.000 1.049 167 V CB -0.617 31.296 31.823 0.150 0.000 0.672 167 V HN 0.460 nan 8.190 nan 0.000 0.457 168 E N 0.020 120.258 120.200 0.063 0.000 2.204 168 E HA -0.226 4.111 4.350 -0.021 0.000 0.195 168 E C 2.117 178.731 176.600 0.024 0.000 0.990 168 E CA 1.116 57.546 56.400 0.051 0.000 0.821 168 E CB -0.084 29.641 29.700 0.042 0.000 0.750 168 E HN 0.694 nan 8.360 nan 0.000 0.477 169 E N 0.508 120.711 120.200 0.004 0.000 2.204 169 E HA -0.159 4.179 4.350 -0.021 0.000 0.194 169 E C 1.696 178.283 176.600 -0.022 0.000 0.989 169 E CA 0.772 57.166 56.400 -0.008 0.000 0.824 169 E CB 0.130 29.818 29.700 -0.021 0.000 0.756 169 E HN -0.048 nan 8.360 nan 0.000 0.477 170 K N 0.443 120.820 120.400 -0.040 0.000 2.284 170 K HA 0.117 4.424 4.320 -0.021 0.000 0.198 170 K C 0.419 177.017 176.600 -0.004 0.000 1.048 170 K CA 0.527 56.783 56.287 -0.052 0.000 0.987 170 K CB 0.612 33.044 32.500 -0.115 0.000 0.800 170 K HN -0.189 nan 8.250 nan 0.000 0.486 171 K N 0.052 120.462 120.400 0.017 0.000 2.761 171 K HA 0.088 4.395 4.320 -0.021 0.000 0.257 171 K C 0.211 176.842 176.600 0.051 0.000 1.053 171 K CA 0.052 56.362 56.287 0.038 0.000 1.035 171 K CB 0.790 33.320 32.500 0.050 0.000 1.267 171 K HN 0.037 nan 8.250 nan 0.000 0.505 172 S N 1.750 117.474 115.700 0.039 0.000 2.440 172 S HA -0.191 4.266 4.470 -0.021 0.000 0.240 172 S C 0.878 175.506 174.600 0.046 0.000 1.014 172 S CA 1.656 59.879 58.200 0.038 0.000 0.980 172 S CB -0.229 62.988 63.200 0.027 0.000 0.775 172 S HN 0.769 nan 8.310 nan 0.000 0.499 173 D N 0.411 120.844 120.400 0.055 0.000 2.559 173 D HA 0.488 5.115 4.640 -0.021 0.000 0.234 173 D C 1.281 177.641 176.300 0.101 0.000 1.226 173 D CA 0.280 54.317 54.000 0.061 0.000 0.830 173 D CB 0.137 40.962 40.800 0.043 0.000 1.028 173 D HN 0.374 nan 8.370 nan 0.000 0.492 174 A N 0.628 123.532 122.820 0.139 0.000 1.933 174 A HA -0.068 4.239 4.320 -0.021 0.000 0.218 174 A C 2.125 179.916 177.584 0.346 0.000 1.175 174 A CA 0.717 52.904 52.037 0.249 0.000 0.628 174 A CB -0.634 18.548 19.000 0.304 0.000 0.814 174 A HN 0.381 nan 8.150 nan 0.000 0.444 175 L N 0.458 121.804 121.223 0.205 0.000 2.622 175 L HA 0.004 4.331 4.340 -0.021 0.000 0.233 175 L C 1.178 178.175 176.870 0.212 0.000 1.156 175 L CA 0.008 54.966 54.840 0.196 0.000 0.866 175 L CB -0.336 41.723 42.059 -0.001 0.000 0.980 175 L HN 0.360 nan 8.230 nan 0.000 0.448 176 S N 0.316 116.091 115.700 0.125 0.000 2.509 176 S HA 0.291 4.748 4.470 -0.021 0.000 0.287 176 S C 1.136 175.638 174.600 -0.163 0.000 1.248 176 S CA 0.701 58.903 58.200 0.002 0.000 1.089 176 S CB 0.196 63.400 63.200 0.006 0.000 0.900 176 S HN 0.640 nan 8.310 nan 0.000 0.496 177 G N 4.005 112.653 108.800 -0.253 0.000 2.184 177 G HA2 -0.174 3.773 3.960 -0.021 0.000 0.206 177 G HA3 -0.174 3.773 3.960 -0.021 0.000 0.206 177 G C -0.112 174.342 174.900 -0.743 0.000 0.995 177 G CA -0.160 44.632 45.100 -0.513 0.000 0.651 177 G HN 0.680 nan 8.290 nan 0.000 0.511 178 F N 1.477 121.417 119.950 -0.017 0.000 2.531 178 F HA 0.395 4.922 4.527 -0.001 0.000 0.333 178 F C -0.779 174.990 175.800 -0.052 0.000 1.292 178 F CA -2.050 55.926 58.000 -0.039 0.000 1.184 178 F CB 1.532 40.486 39.000 -0.077 0.000 1.426 178 F HN -0.096 nan 8.300 nan 0.000 0.559 179 P HA -0.196 nan 4.420 nan 0.000 0.215 179 P C 1.648 178.975 177.300 0.044 0.000 1.153 179 P CA 1.569 64.689 63.100 0.033 0.000 0.853 179 P CB 0.581 32.285 31.700 0.008 0.000 0.788 180 L N -1.237 120.019 121.223 0.055 0.000 2.093 180 L HA -0.095 4.232 4.340 -0.021 0.000 0.208 180 L C 2.855 179.750 176.870 0.041 0.000 1.085 180 L CA 1.032 55.897 54.840 0.041 0.000 0.755 180 L CB -0.840 41.237 42.059 0.030 0.000 0.904 180 L HN -0.088 nan 8.230 nan 0.000 0.435 181 L N -0.708 120.526 121.223 0.018 0.000 2.156 181 L HA -0.179 4.148 4.340 -0.021 0.000 0.208 181 L C 2.631 179.520 176.870 0.032 0.000 1.095 181 L CA 1.037 55.852 54.840 -0.041 0.000 0.770 181 L CB -0.359 41.564 42.059 -0.226 0.000 0.914 181 L HN 0.372 nan 8.230 nan 0.000 0.439 182 Q N -0.220 119.596 119.800 0.026 0.000 2.119 182 Q HA -0.140 4.187 4.340 -0.021 0.000 0.201 182 Q C 2.425 178.438 176.000 0.022 0.000 0.972 182 Q CA 1.498 57.311 55.803 0.016 0.000 0.847 182 Q CB -0.208 28.539 28.738 0.015 0.000 0.903 182 Q HN 0.528 nan 8.270 nan 0.000 0.433 183 A N 0.510 123.350 122.820 0.032 0.000 1.929 183 A HA -0.149 4.158 4.320 -0.021 0.000 0.216 183 A C 1.848 179.436 177.584 0.007 0.000 1.176 183 A CA 0.772 52.815 52.037 0.011 0.000 0.628 183 A CB -0.655 18.351 19.000 0.011 0.000 0.816 183 A HN 0.435 nan 8.150 nan 0.000 0.444 184 F N 0.956 120.835 119.950 -0.117 0.000 2.102 184 F HA -0.176 4.338 4.527 -0.022 0.000 0.298 184 F C 2.190 177.912 175.800 -0.129 0.000 1.105 184 F CA 2.291 60.196 58.000 -0.158 0.000 1.239 184 F CB -0.162 38.739 39.000 -0.166 0.000 0.991 184 F HN 0.210 nan 8.300 nan 0.000 0.474 185 K N 0.565 120.971 120.400 0.010 0.000 2.074 185 K HA -0.246 4.061 4.320 -0.021 0.000 0.209 185 K C 2.012 178.538 176.600 -0.122 0.000 1.048 185 K CA 2.032 58.277 56.287 -0.070 0.000 0.926 185 K CB -0.153 32.345 32.500 -0.004 0.000 0.713 185 K HN 0.318 nan 8.250 nan 0.000 0.444 186 K N -0.009 120.335 120.400 -0.093 0.000 2.103 186 K HA -0.132 4.175 4.320 -0.021 0.000 0.204 186 K C 2.347 178.877 176.600 -0.116 0.000 1.052 186 K CA 1.142 57.382 56.287 -0.078 0.000 0.945 186 K CB -0.133 32.338 32.500 -0.049 0.000 0.722 186 K HN 0.126 nan 8.250 nan 0.000 0.443 187 R N 1.133 121.522 120.500 -0.185 0.000 2.073 187 R HA -0.104 4.223 4.340 -0.021 0.000 0.234 187 R C 2.101 178.266 176.300 -0.225 0.000 1.134 187 R CA 1.317 57.288 56.100 -0.216 0.000 0.952 187 R CB -0.042 30.065 30.300 -0.321 0.000 0.850 187 R HN 0.050 nan 8.270 nan 0.000 0.433 188 I N 0.581 120.928 120.570 -0.371 0.000 2.315 188 I HA -0.138 4.020 4.170 -0.021 0.000 0.248 188 I C 2.055 178.123 176.117 -0.082 0.000 1.117 188 I CA 1.218 62.361 61.300 -0.261 0.000 1.404 188 I CB -1.235 36.494 38.000 -0.452 0.000 1.071 188 I HN 0.128 nan 8.210 nan 0.000 0.419 189 S N 0.778 116.435 115.700 -0.071 0.000 2.447 189 S HA -0.081 4.376 4.470 -0.021 0.000 0.233 189 S C 2.083 176.684 174.600 0.001 0.000 1.006 189 S CA 0.996 59.200 58.200 0.005 0.000 0.957 189 S CB -0.125 63.079 63.200 0.007 0.000 0.773 189 S HN 0.403 nan 8.310 nan 0.000 0.507 190 S N 0.878 116.567 115.700 -0.019 0.000 2.527 190 S HA 0.239 4.696 4.470 -0.021 0.000 0.222 190 S C 0.644 175.249 174.600 0.007 0.000 0.985 190 S CA 0.026 58.222 58.200 -0.007 0.000 0.921 190 S CB -0.170 63.020 63.200 -0.015 0.000 0.772 190 S HN 0.430 nan 8.310 nan 0.000 0.529 191 I N 3.053 123.633 120.570 0.017 0.000 2.662 191 I HA 0.024 4.181 4.170 -0.021 0.000 0.285 191 I C -1.451 174.678 176.117 0.020 0.000 1.161 191 I CA -1.579 59.739 61.300 0.030 0.000 1.415 191 I CB 0.697 38.726 38.000 0.049 0.000 1.385 191 I HN 0.013 nan 8.210 nan 0.000 0.552 192 P HA -0.281 nan 4.420 nan 0.000 0.218 192 P C 1.615 178.915 177.300 0.000 0.000 1.165 192 P CA 2.303 65.405 63.100 0.003 0.000 0.922 192 P CB -0.123 31.576 31.700 -0.001 0.000 0.794 193 T N -2.687 111.863 114.554 -0.006 0.000 2.720 193 T HA -0.170 4.168 4.350 -0.021 0.000 0.268 193 T C 1.827 176.524 174.700 -0.006 0.000 1.037 193 T CA 1.443 63.531 62.100 -0.019 0.000 1.144 193 T CB -1.414 67.427 68.868 -0.044 0.000 0.864 193 T HN 0.051 nan 8.240 nan 0.000 0.444 194 I N 1.087 121.663 120.570 0.011 0.000 2.353 194 I HA -0.030 4.127 4.170 -0.021 0.000 0.248 194 I C 2.867 179.010 176.117 0.043 0.000 1.119 194 I CA 1.138 62.459 61.300 0.035 0.000 1.417 194 I CB -0.327 37.724 38.000 0.087 0.000 1.078 194 I HN 0.232 nan 8.210 nan 0.000 0.421 195 K N 1.561 121.977 120.400 0.026 0.000 2.097 195 K HA -0.249 4.058 4.320 -0.021 0.000 0.206 195 K C 2.204 178.803 176.600 -0.001 0.000 1.049 195 K CA 1.546 57.839 56.287 0.011 0.000 0.933 195 K CB -0.004 32.498 32.500 0.004 0.000 0.717 195 K HN 0.116 nan 8.250 nan 0.000 0.442 196 K N -0.464 119.941 120.400 0.009 0.000 2.155 196 K HA -0.128 4.179 4.320 -0.021 0.000 0.203 196 K C 1.858 178.465 176.600 0.012 0.000 1.052 196 K CA 0.906 57.194 56.287 0.001 0.000 0.948 196 K CB -0.103 32.399 32.500 0.003 0.000 0.728 196 K HN 0.108 nan 8.250 nan 0.000 0.448 197 F N 1.137 120.989 119.950 -0.163 0.000 2.325 197 F HA 0.020 4.534 4.527 -0.022 0.000 0.299 197 F C 1.381 177.031 175.800 -0.251 0.000 1.090 197 F CA 0.887 58.741 58.000 -0.243 0.000 1.392 197 F CB 0.183 38.954 39.000 -0.381 0.000 1.053 197 F HN -0.058 nan 8.300 nan 0.000 0.521 198 L N -0.455 120.665 121.223 -0.171 0.000 2.446 198 L HA 0.199 4.526 4.340 -0.021 0.000 0.219 198 L C 1.398 178.177 176.870 -0.152 0.000 1.116 198 L CA 0.090 54.818 54.840 -0.187 0.000 0.844 198 L CB -0.890 41.139 42.059 -0.051 0.000 0.970 198 L HN 0.045 nan 8.230 nan 0.000 0.457 199 A N 1.014 123.760 122.820 -0.122 0.000 2.366 199 A HA 0.388 4.695 4.320 -0.021 0.000 0.249 199 A C -2.071 175.441 177.584 -0.120 0.000 1.084 199 A CA -1.058 50.923 52.037 -0.094 0.000 0.794 199 A CB -0.480 18.482 19.000 -0.064 0.000 1.034 199 A HN -0.050 nan 8.150 nan 0.000 0.491 200 P HA 0.246 nan 4.420 nan 0.000 0.269 200 P C 0.775 178.022 177.300 -0.089 0.000 1.215 200 P CA 1.284 64.330 63.100 -0.089 0.000 0.780 200 P CB 0.771 32.434 31.700 -0.062 0.000 0.898 201 G N 0.668 109.413 108.800 -0.091 0.000 2.176 201 G HA2 -0.250 3.697 3.960 -0.021 0.000 0.253 201 G HA3 -0.250 3.697 3.960 -0.021 0.000 0.253 201 G C 0.436 175.279 174.900 -0.096 0.000 0.979 201 G CA 0.400 45.453 45.100 -0.078 0.000 0.641 201 G HN 0.921 nan 8.290 nan 0.000 0.530 202 S N -0.682 114.931 115.700 -0.146 0.000 2.640 202 S HA 0.606 5.063 4.470 -0.021 0.000 0.262 202 S C 1.032 175.540 174.600 -0.154 0.000 1.232 202 S CA 0.692 58.789 58.200 -0.171 0.000 0.988 202 S CB 1.253 64.256 63.200 -0.328 0.000 1.034 202 S HN 0.145 nan 8.310 nan 0.000 0.569 203 K N -0.027 120.324 120.400 -0.081 0.000 2.444 203 K HA 0.229 4.536 4.320 -0.021 0.000 0.193 203 K C 0.806 177.430 176.600 0.039 0.000 1.024 203 K CA -0.128 56.199 56.287 0.066 0.000 1.077 203 K CB -0.200 32.422 32.500 0.202 0.000 0.833 203 K HN 0.547 nan 8.250 nan 0.000 0.517 204 R N 1.577 121.809 120.500 -0.447 0.000 2.570 204 R HA -0.005 4.322 4.340 -0.021 0.000 0.277 204 R C -0.513 175.696 176.300 -0.152 0.000 1.039 204 R CA 0.309 56.086 56.100 -0.539 0.000 1.065 204 R CB 0.425 30.068 30.300 -1.096 0.000 0.964 204 R HN -0.159 nan 8.270 nan 0.000 0.428 205 K N 5.464 125.869 120.400 0.008 0.000 2.118 205 K HA 0.386 4.693 4.320 -0.021 0.000 0.267 205 K C -2.145 174.453 176.600 -0.004 0.000 0.991 205 K CA -1.834 54.464 56.287 0.019 0.000 0.916 205 K CB 1.416 33.957 32.500 0.068 0.000 1.041 205 K HN 0.552 nan 8.250 nan 0.000 0.455 206 P HA 0.296 nan 4.420 nan 0.000 0.279 206 P C 0.146 177.421 177.300 -0.040 0.000 1.276 206 P CA -0.594 62.488 63.100 -0.031 0.000 0.801 206 P CB 0.656 32.333 31.700 -0.037 0.000 1.127 207 I N 0.255 120.809 120.570 -0.027 0.000 2.775 207 I HA -0.064 4.093 4.170 -0.021 0.000 0.290 207 I C 1.097 177.177 176.117 -0.062 0.000 1.203 207 I CA 0.579 61.862 61.300 -0.028 0.000 1.433 207 I CB -0.180 37.821 38.000 0.002 0.000 1.354 207 I HN 0.258 nan 8.210 nan 0.000 0.579 208 S N 5.154 120.789 115.700 -0.109 0.000 2.549 208 S HA 0.066 4.523 4.470 -0.021 0.000 0.283 208 S C -0.105 174.471 174.600 -0.040 0.000 1.320 208 S CA -0.667 57.421 58.200 -0.185 0.000 1.058 208 S CB 0.331 63.313 63.200 -0.364 0.000 0.882 208 S HN 0.669 nan 8.310 nan 0.000 0.498 209 D N 1.118 121.511 120.400 -0.013 0.000 2.525 209 D HA 0.260 4.887 4.640 -0.021 0.000 0.249 209 D C 0.258 176.547 176.300 -0.019 0.000 1.072 209 D CA -0.721 53.275 54.000 -0.006 0.000 1.067 209 D CB 0.229 41.025 40.800 -0.007 0.000 1.282 209 D HN 0.251 nan 8.370 nan 0.000 0.587 210 D N -0.231 120.142 120.400 -0.046 0.000 2.158 210 D HA -0.196 4.431 4.640 -0.021 0.000 0.197 210 D C 1.549 177.803 176.300 -0.077 0.000 0.995 210 D CA 1.242 55.195 54.000 -0.079 0.000 0.846 210 D CB 0.107 40.873 40.800 -0.056 0.000 0.941 210 D HN 0.478 nan 8.370 nan 0.000 0.456 211 K N -0.304 120.074 120.400 -0.036 0.000 2.147 211 K HA -0.191 4.116 4.320 -0.021 0.000 0.205 211 K C 2.177 178.754 176.600 -0.038 0.000 1.049 211 K CA 0.673 56.941 56.287 -0.031 0.000 0.936 211 K CB -0.079 32.415 32.500 -0.010 0.000 0.722 211 K HN 0.123 nan 8.250 nan 0.000 0.446 212 Y N 0.806 121.013 120.300 -0.154 0.000 2.133 212 Y HA -0.198 4.339 4.550 -0.021 0.000 0.287 212 Y C 1.812 177.543 175.900 -0.282 0.000 1.134 212 Y CA 1.291 59.282 58.100 -0.183 0.000 1.133 212 Y CB -0.426 37.940 38.460 -0.155 0.000 0.987 212 Y HN -0.204 nan 8.280 nan 0.000 0.502 213 V N 0.997 120.639 119.914 -0.453 0.000 2.287 213 V HA -0.297 3.810 4.120 -0.021 0.000 0.248 213 V C 2.523 178.386 176.094 -0.385 0.000 1.053 213 V CA 2.339 64.211 62.300 -0.712 0.000 1.027 213 V CB -0.753 30.650 31.823 -0.701 0.000 0.646 213 V HN 0.429 nan 8.190 nan 0.000 0.447 214 E N 0.377 120.435 120.200 -0.236 0.000 2.058 214 E HA -0.227 4.111 4.350 -0.021 0.000 0.194 214 E C 2.274 178.782 176.600 -0.153 0.000 0.997 214 E CA 2.258 58.582 56.400 -0.127 0.000 0.801 214 E CB -0.363 29.292 29.700 -0.074 0.000 0.746 214 E HN 0.665 nan 8.360 nan 0.000 0.450 215 T N 0.832 115.255 114.554 -0.217 0.000 2.708 215 T HA -0.118 4.219 4.350 -0.021 0.000 0.266 215 T C 2.110 176.577 174.700 -0.388 0.000 1.037 215 T CA 1.539 63.506 62.100 -0.221 0.000 1.146 215 T CB -0.383 68.371 68.868 -0.191 0.000 0.865 215 T HN 0.006 nan 8.240 nan 0.000 0.435 216 V N 1.621 121.127 119.914 -0.679 0.000 2.255 216 V HA -0.225 3.882 4.120 -0.021 0.000 0.247 216 V C 2.617 178.473 176.094 -0.396 0.000 1.051 216 V CA 1.771 63.538 62.300 -0.889 0.000 1.018 216 V CB -0.596 30.744 31.823 -0.805 0.000 0.641 216 V HN 0.394 nan 8.190 nan 0.000 0.445 217 R N -0.672 119.691 120.500 -0.229 0.000 2.120 217 R HA -0.118 4.209 4.340 -0.021 0.000 0.234 217 R C 2.519 178.758 176.300 -0.101 0.000 1.123 217 R CA 1.276 57.239 56.100 -0.229 0.000 0.975 217 R CB -0.300 29.886 30.300 -0.189 0.000 0.866 217 R HN 0.423 nan 8.270 nan 0.000 0.446 218 R N 0.065 120.529 120.500 -0.059 0.000 2.093 218 R HA -0.036 4.291 4.340 -0.021 0.000 0.224 218 R C 2.012 178.332 176.300 0.032 0.000 1.101 218 R CA 0.943 57.055 56.100 0.019 0.000 0.979 218 R CB 0.196 30.503 30.300 0.012 0.000 0.877 218 R HN 0.051 nan 8.270 nan 0.000 0.441 219 V N 0.551 120.460 119.914 -0.008 0.000 2.379 219 V HA -0.115 3.992 4.120 -0.021 0.000 0.243 219 V C 2.005 178.110 176.094 0.018 0.000 1.035 219 V CA 1.296 63.638 62.300 0.069 0.000 1.035 219 V CB -0.154 31.780 31.823 0.185 0.000 0.673 219 V HN 0.276 nan 8.190 nan 0.000 0.457 220 L N -1.025 120.147 121.223 -0.085 0.000 2.477 220 L HA 0.229 4.556 4.340 -0.021 0.000 0.220 220 L C 0.848 177.680 176.870 -0.064 0.000 1.106 220 L CA 0.161 54.928 54.840 -0.122 0.000 0.851 220 L CB -0.159 41.835 42.059 -0.109 0.000 0.994 220 L HN 0.272 nan 8.230 nan 0.000 0.462 221 R N 0.941 121.402 120.500 -0.066 0.000 3.261 221 R HA -0.170 4.158 4.340 -0.021 0.000 0.257 221 R C -0.459 175.761 176.300 -0.134 0.000 1.014 221 R CA 0.794 56.897 56.100 0.004 0.000 0.681 221 R CB -1.763 28.601 30.300 0.107 0.000 1.155 221 R HN 0.540 nan 8.270 nan 0.000 0.424 222 M N -4.999 114.281 119.600 -0.534 0.000 3.782 222 M HA 0.324 4.792 4.480 -0.021 0.000 0.341 222 M C -0.745 175.071 176.300 -0.805 0.000 1.544 222 M CA -0.967 53.926 55.300 -0.678 0.000 0.892 222 M CB 0.867 33.067 32.600 -0.666 0.000 2.101 222 M HN -0.066 nan 8.290 nan 0.000 0.498 223 Y N -2.260 117.803 120.300 -0.395 0.000 4.177 223 Y HA -0.239 4.299 4.550 -0.021 0.000 0.227 223 Y C 0.355 176.115 175.900 -0.233 0.000 1.154 223 Y CA 1.138 59.018 58.100 -0.366 0.000 1.887 223 Y CB -3.359 34.744 38.460 -0.595 0.000 1.594 223 Y HN 0.651 nan 8.280 nan 0.000 0.668 224 Y N -0.479 119.866 120.300 0.075 0.000 2.314 224 Y HA -0.025 4.512 4.550 -0.021 0.000 0.293 224 Y C 1.584 177.530 175.900 0.076 0.000 1.129 224 Y CA 1.417 59.565 58.100 0.081 0.000 1.201 224 Y CB 0.355 38.833 38.460 0.030 0.000 0.999 224 Y HN 0.232 nan 8.280 nan 0.000 0.541 225 D N 0.515 121.030 120.400 0.192 0.000 2.434 225 D HA 0.236 4.863 4.640 -0.021 0.000 0.275 225 D C -1.423 174.931 176.300 0.090 0.000 1.172 225 D CA -0.043 54.032 54.000 0.124 0.000 0.916 225 D CB 0.661 41.518 40.800 0.094 0.000 1.041 225 D HN -0.191 nan 8.370 nan 0.000 0.501 226 V N 3.711 123.684 119.914 0.098 0.000 2.304 226 V HA 0.236 4.343 4.120 -0.021 0.000 0.269 226 V C 0.513 176.645 176.094 0.062 0.000 1.036 226 V CA -0.682 61.661 62.300 0.073 0.000 0.840 226 V CB 1.145 33.007 31.823 0.065 0.000 1.036 226 V HN 0.194 nan 8.190 nan 0.000 0.466 227 K N 6.602 127.028 120.400 0.043 0.000 2.144 227 K HA 0.526 4.834 4.320 -0.021 0.000 0.270 227 K C -1.741 174.872 176.600 0.021 0.000 1.005 227 K CA -1.450 54.853 56.287 0.025 0.000 0.932 227 K CB 0.661 33.170 32.500 0.014 0.000 1.021 227 K HN 0.459 nan 8.250 nan 0.000 0.462 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 228 P CB 0.000 31.684 31.700 -0.026 0.000 0.726