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 2vfa_1_B DATA FIRST_RESID 13 DATA SEQUENCE AFDPVFVKDD DGYDLDSFMI PAHYKKYLTK VLVPNGVIKN RIEKLARDVM DATA SEQUENCE KEMGGHHIVA LCVLKGGYKF FADLLDYIKA LNRNSDRSIP MTVDFIRLKX DATA SEQUENCE XXXXXXXXDI KVIGGDDLST LTGKNVLIVE DIIDTGKTMQ TLLSLVRQYN DATA SEQUENCE PKMVKVACLF IKRTPLWNGF KADFVGFSIP DHFVVGYSLD YNEIFRDLDH DATA SEQUENCE CCLVNDEGKK KYKA 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.376 177.584 -0.346 0.000 1.274 13 A CA 0.000 51.821 52.037 -0.360 0.000 0.836 13 A CB 0.000 18.637 19.000 -0.605 0.000 0.831 14 F N 2.406 122.369 119.950 0.021 0.000 2.710 14 F HA 0.158 4.685 4.527 0.000 0.000 0.298 14 F C 0.251 176.052 175.800 0.001 0.000 1.137 14 F CA 0.035 58.056 58.000 0.036 0.000 1.444 14 F CB 0.075 39.087 39.000 0.020 0.000 1.111 14 F HN 0.032 nan 8.300 nan 0.000 0.580 15 D N 3.271 123.738 120.400 0.112 0.000 2.493 15 D HA 0.013 4.653 4.640 0.000 0.000 0.240 15 D C -1.885 174.433 176.300 0.030 0.000 1.142 15 D CA -0.769 53.269 54.000 0.063 0.000 0.872 15 D CB 0.343 41.164 40.800 0.036 0.000 1.173 15 D HN 0.046 nan 8.370 nan 0.000 0.467 16 P HA 0.038 nan 4.420 nan 0.000 0.274 16 P C -0.288 177.007 177.300 -0.008 0.000 1.237 16 P CA -0.500 62.579 63.100 -0.035 0.000 0.793 16 P CB 0.664 32.355 31.700 -0.016 0.000 0.977 17 V N 2.814 122.663 119.914 -0.109 0.000 2.529 17 V HA -0.042 4.078 4.120 0.000 0.000 0.292 17 V C 0.575 176.769 176.094 0.166 0.000 1.028 17 V CA 0.302 62.611 62.300 0.014 0.000 1.074 17 V CB -0.999 30.794 31.823 -0.051 0.000 0.958 17 V HN 0.403 nan 8.190 nan 0.000 0.481 18 F N 5.650 125.635 119.950 0.058 0.000 2.424 18 F HA 0.445 4.972 4.527 0.000 0.000 0.356 18 F C 0.206 176.056 175.800 0.083 0.000 1.110 18 F CA -0.244 57.792 58.000 0.059 0.000 1.161 18 F CB 1.098 40.109 39.000 0.019 0.000 1.115 18 F HN 0.254 nan 8.300 nan 0.000 0.507 19 V N 7.061 126.782 119.914 -0.321 0.000 2.277 19 V HA 0.216 4.336 4.120 0.000 0.000 0.269 19 V C 0.025 175.937 176.094 -0.305 0.000 1.036 19 V CA -1.050 61.140 62.300 -0.182 0.000 0.821 19 V CB 0.408 32.154 31.823 -0.128 0.000 1.052 19 V HN 0.642 nan 8.190 nan 0.000 0.462 20 K N 2.350 122.733 120.400 -0.028 0.000 2.397 20 K HA 0.066 4.386 4.320 0.000 0.000 0.265 20 K C 0.673 177.272 176.600 -0.002 0.000 0.982 20 K CA -0.330 56.010 56.287 0.089 0.000 0.931 20 K CB 0.560 33.168 32.500 0.180 0.000 0.943 20 K HN 0.453 nan 8.250 nan 0.000 0.501 21 D N 1.405 121.829 120.400 0.040 0.000 2.158 21 D HA -0.161 4.480 4.640 0.000 0.000 0.197 21 D C 0.683 177.015 176.300 0.053 0.000 0.995 21 D CA 1.548 55.578 54.000 0.050 0.000 0.846 21 D CB -0.033 40.811 40.800 0.073 0.000 0.941 21 D HN 0.456 nan 8.370 nan 0.000 0.456 22 D N 0.170 120.585 120.400 0.025 0.000 2.349 22 D HA 0.020 4.660 4.640 0.000 0.000 0.214 22 D C -0.084 176.188 176.300 -0.047 0.000 1.063 22 D CA -0.029 53.967 54.000 -0.007 0.000 0.847 22 D CB 0.030 40.828 40.800 -0.003 0.000 0.933 22 D HN 0.101 nan 8.370 nan 0.000 0.513 23 D N 0.266 120.634 120.400 -0.053 0.000 2.400 23 D HA 0.459 5.099 4.640 0.000 0.000 0.238 23 D C 1.070 177.269 176.300 -0.168 0.000 1.157 23 D CA 0.744 54.675 54.000 -0.115 0.000 0.889 23 D CB 1.024 41.773 40.800 -0.083 0.000 1.199 23 D HN 0.170 nan 8.370 nan 0.000 0.436 24 G N -0.343 108.260 108.800 -0.328 0.000 2.369 24 G HA2 0.250 4.211 3.960 0.000 0.000 0.295 24 G HA3 0.250 4.211 3.960 0.000 0.000 0.295 24 G C -2.018 172.555 174.900 -0.544 0.000 1.298 24 G CA -0.990 43.909 45.100 -0.335 0.000 0.940 24 G HN 0.301 nan 8.290 nan 0.000 0.536 25 Y N -0.194 120.119 120.300 0.021 0.000 2.545 25 Y HA 0.567 5.117 4.550 0.000 0.000 0.348 25 Y C 0.192 176.088 175.900 -0.007 0.000 1.002 25 Y CA -0.865 57.252 58.100 0.028 0.000 1.039 25 Y CB 1.940 40.500 38.460 0.167 0.000 1.271 25 Y HN 0.588 nan 8.280 nan 0.000 0.467 26 D N 1.168 121.630 120.400 0.102 0.000 2.382 26 D HA 0.066 4.706 4.640 0.000 0.000 0.240 26 D C 0.872 177.195 176.300 0.039 0.000 1.146 26 D CA 0.352 54.371 54.000 0.032 0.000 0.897 26 D CB 1.228 42.019 40.800 -0.015 0.000 1.197 26 D HN 0.668 nan 8.370 nan 0.000 0.432 27 L N 1.857 123.099 121.223 0.033 0.000 2.362 27 L HA -0.123 4.217 4.340 0.000 0.000 0.219 27 L C 1.340 178.226 176.870 0.027 0.000 1.134 27 L CA 0.695 55.564 54.840 0.049 0.000 0.807 27 L CB -0.138 41.949 42.059 0.047 0.000 0.927 27 L HN 0.308 nan 8.230 nan 0.000 0.447 28 D N -1.278 119.112 120.400 -0.016 0.000 2.350 28 D HA -0.004 4.636 4.640 0.000 0.000 0.213 28 D C 2.166 178.397 176.300 -0.115 0.000 1.031 28 D CA 0.351 54.327 54.000 -0.041 0.000 0.861 28 D CB 0.494 41.272 40.800 -0.038 0.000 0.926 28 D HN 0.079 nan 8.370 nan 0.000 0.520 29 S N 0.108 115.685 115.700 -0.206 0.000 2.383 29 S HA -0.000 4.470 4.470 0.000 0.000 0.227 29 S C 0.557 174.726 174.600 -0.719 0.000 1.026 29 S CA 0.816 58.713 58.200 -0.505 0.000 0.981 29 S CB 0.206 62.996 63.200 -0.684 0.000 0.818 29 S HN 0.101 nan 8.310 nan 0.000 0.472 30 F N -0.485 119.392 119.950 -0.123 0.000 2.661 30 F HA 0.592 5.119 4.527 0.000 0.000 0.347 30 F C -0.037 175.751 175.800 -0.019 0.000 1.086 30 F CA -1.428 56.482 58.000 -0.150 0.000 1.016 30 F CB 0.517 39.249 39.000 -0.447 0.000 1.368 30 F HN -0.154 nan 8.300 nan 0.000 0.505 31 M N 2.162 121.953 119.600 0.318 0.000 2.193 31 M HA 0.411 4.891 4.480 0.000 0.000 0.342 31 M C -1.353 175.119 176.300 0.288 0.000 1.413 31 M CA 0.630 56.075 55.300 0.242 0.000 1.191 31 M CB -0.537 32.185 32.600 0.204 0.000 1.633 31 M HN 0.277 nan 8.290 nan 0.000 0.458 32 I N 6.894 127.585 120.570 0.202 0.000 2.465 32 I HA 0.442 4.613 4.170 0.000 0.000 0.291 32 I C -2.046 174.121 176.117 0.083 0.000 1.014 32 I CA -2.183 59.238 61.300 0.203 0.000 1.093 32 I CB 1.848 39.981 38.000 0.223 0.000 1.267 32 I HN 0.466 nan 8.210 nan 0.000 0.431 33 P HA -0.006 nan 4.420 nan 0.000 0.262 33 P C 0.587 177.637 177.300 -0.417 0.000 1.182 33 P CA 0.110 63.032 63.100 -0.295 0.000 0.761 33 P CB 0.850 32.191 31.700 -0.597 0.000 0.795 34 A N 4.170 126.795 122.820 -0.324 0.000 1.948 34 A HA -0.254 4.066 4.320 0.000 0.000 0.220 34 A C 1.843 179.337 177.584 -0.151 0.000 1.177 34 A CA 1.773 53.712 52.037 -0.163 0.000 0.636 34 A CB -1.381 17.580 19.000 -0.065 0.000 0.815 34 A HN 0.789 nan 8.150 nan 0.000 0.449 35 H N -3.573 115.450 119.070 -0.077 0.000 2.495 35 H HA -0.079 4.477 4.556 0.000 0.000 0.287 35 H C 1.555 176.964 175.328 0.135 0.000 1.033 35 H CA 1.369 57.395 56.048 -0.036 0.000 1.307 35 H CB -0.530 29.174 29.762 -0.097 0.000 1.401 35 H HN 0.549 nan 8.280 nan 0.000 0.555 36 Y N 2.051 122.416 120.300 0.107 0.000 2.314 36 Y HA 0.008 4.558 4.550 0.000 0.000 0.293 36 Y C 2.463 178.539 175.900 0.294 0.000 1.129 36 Y CA 0.170 58.491 58.100 0.368 0.000 1.201 36 Y CB -0.158 38.518 38.460 0.360 0.000 0.999 36 Y HN 0.111 nan 8.280 nan 0.000 0.541 37 K N 0.505 121.052 120.400 0.245 0.000 2.152 37 K HA -0.208 4.112 4.320 0.000 0.000 0.206 37 K C 1.832 178.454 176.600 0.036 0.000 1.048 37 K CA 1.532 57.896 56.287 0.128 0.000 0.933 37 K CB -0.164 32.371 32.500 0.059 0.000 0.721 37 K HN 0.324 nan 8.250 nan 0.000 0.447 38 K N -0.137 120.197 120.400 -0.109 0.000 2.160 38 K HA -0.182 4.138 4.320 0.000 0.000 0.206 38 K C 1.430 177.849 176.600 -0.302 0.000 1.047 38 K CA 1.623 57.711 56.287 -0.331 0.000 0.930 38 K CB -0.138 31.953 32.500 -0.681 0.000 0.720 38 K HN 0.311 nan 8.250 nan 0.000 0.450 39 Y N 0.191 120.621 120.300 0.217 0.000 2.458 39 Y HA 0.234 4.784 4.550 0.000 0.000 0.256 39 Y C 0.495 176.503 175.900 0.181 0.000 1.159 39 Y CA -0.586 57.663 58.100 0.247 0.000 1.261 39 Y CB 0.363 39.074 38.460 0.418 0.000 1.119 39 Y HN -0.147 nan 8.280 nan 0.000 0.524 40 L N -0.475 120.877 121.223 0.214 0.000 2.330 40 L HA 0.416 4.756 4.340 0.000 0.000 0.271 40 L C 1.000 177.895 176.870 0.042 0.000 1.013 40 L CA -0.377 54.514 54.840 0.086 0.000 0.816 40 L CB 1.931 44.022 42.059 0.053 0.000 1.287 40 L HN 0.008 nan 8.230 nan 0.000 0.435 41 T N -2.460 112.095 114.554 0.001 0.000 3.044 41 T HA 0.275 4.625 4.350 0.000 0.000 0.237 41 T C 0.572 175.262 174.700 -0.016 0.000 1.001 41 T CA 0.110 62.201 62.100 -0.014 0.000 1.160 41 T CB 0.393 69.236 68.868 -0.041 0.000 0.889 41 T HN 0.390 nan 8.240 nan 0.000 0.442 42 K N 0.274 120.658 120.400 -0.026 0.000 2.533 42 K HA 0.631 4.951 4.320 0.000 0.000 0.272 42 K C -1.749 174.854 176.600 0.004 0.000 0.985 42 K CA -0.796 55.488 56.287 -0.005 0.000 0.876 42 K CB 3.354 35.839 32.500 -0.025 0.000 1.452 42 K HN -0.069 nan 8.250 nan 0.000 0.439 43 V N 3.859 123.817 119.914 0.073 0.000 2.455 43 V HA 0.083 4.203 4.120 0.000 0.000 0.273 43 V C 1.364 177.516 176.094 0.097 0.000 1.045 43 V CA -0.008 62.346 62.300 0.090 0.000 0.976 43 V CB 0.948 32.872 31.823 0.169 0.000 0.993 43 V HN 0.731 nan 8.190 nan 0.000 0.475 44 L N 4.940 126.153 121.223 -0.017 0.000 2.071 44 L HA 0.179 4.520 4.340 0.000 0.000 0.201 44 L C 0.219 177.072 176.870 -0.028 0.000 1.076 44 L CA 1.380 56.181 54.840 -0.064 0.000 0.755 44 L CB 0.626 42.578 42.059 -0.178 0.000 0.915 44 L HN 0.450 nan 8.230 nan 0.000 0.445 45 V N 0.270 120.112 119.914 -0.121 0.000 2.569 45 V HA 0.327 4.447 4.120 0.000 0.000 0.301 45 V C -2.481 173.471 176.094 -0.237 0.000 1.044 45 V CA -1.490 60.687 62.300 -0.204 0.000 0.874 45 V CB 1.456 32.968 31.823 -0.518 0.000 1.002 45 V HN 0.076 nan 8.190 nan 0.000 0.424 46 P HA 0.164 nan 4.420 nan 0.000 0.272 46 P C 0.948 178.119 177.300 -0.215 0.000 1.223 46 P CA -0.113 62.685 63.100 -0.502 0.000 0.784 46 P CB 0.635 31.649 31.700 -1.142 0.000 0.923 47 N N 2.031 120.771 118.700 0.066 0.000 2.091 47 N HA -0.184 4.556 4.740 0.000 0.000 0.193 47 N C 1.833 177.258 175.510 -0.142 0.000 1.021 47 N CA 2.104 55.084 53.050 -0.118 0.000 0.862 47 N CB -0.543 37.859 38.487 -0.142 0.000 1.018 47 N HN 0.564 nan 8.380 nan 0.000 0.429 48 G N 0.454 109.181 108.800 -0.122 0.000 2.432 48 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 48 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 48 G C 1.707 176.568 174.900 -0.064 0.000 1.135 48 G CA 0.922 45.971 45.100 -0.085 0.000 0.767 48 G HN 0.269 nan 8.290 nan 0.000 0.550 49 V N 1.011 120.875 119.914 -0.083 0.000 2.379 49 V HA -0.059 4.062 4.120 0.000 0.000 0.245 49 V C 2.718 178.902 176.094 0.151 0.000 1.044 49 V CA 1.113 63.435 62.300 0.037 0.000 1.036 49 V CB -0.437 31.419 31.823 0.054 0.000 0.664 49 V HN 0.358 nan 8.190 nan 0.000 0.453 50 I N 0.022 120.599 120.570 0.010 0.000 2.127 50 I HA -0.287 3.883 4.170 0.000 0.000 0.241 50 I C 2.638 178.733 176.117 -0.035 0.000 1.075 50 I CA 1.868 63.164 61.300 -0.006 0.000 1.334 50 I CB -0.456 37.304 38.000 -0.400 0.000 1.040 50 I HN 0.225 nan 8.210 nan 0.000 0.405 51 K N 0.468 120.820 120.400 -0.079 0.000 2.026 51 K HA -0.177 4.143 4.320 0.000 0.000 0.208 51 K C 1.971 178.529 176.600 -0.071 0.000 1.048 51 K CA 1.635 57.919 56.287 -0.005 0.000 0.929 51 K CB -0.246 32.292 32.500 0.064 0.000 0.713 51 K HN 0.234 nan 8.250 nan 0.000 0.439 52 N N 0.584 119.254 118.700 -0.051 0.000 2.104 52 N HA -0.164 4.576 4.740 0.000 0.000 0.190 52 N C 1.716 177.148 175.510 -0.130 0.000 1.024 52 N CA 1.024 54.024 53.050 -0.083 0.000 0.853 52 N CB -0.120 38.349 38.487 -0.029 0.000 1.008 52 N HN 0.031 nan 8.380 nan 0.000 0.424 53 R N 1.064 121.507 120.500 -0.095 0.000 2.066 53 R HA 0.127 4.467 4.340 0.000 0.000 0.232 53 R C 2.195 178.394 176.300 -0.169 0.000 1.131 53 R CA 0.695 56.685 56.100 -0.184 0.000 0.955 53 R CB -0.918 29.166 30.300 -0.360 0.000 0.851 53 R HN 0.313 nan 8.270 nan 0.000 0.432 54 I N 0.634 121.139 120.570 -0.110 0.000 2.194 54 I HA -0.285 3.885 4.170 0.000 0.000 0.246 54 I C 2.430 178.383 176.117 -0.273 0.000 1.093 54 I CA 1.532 62.806 61.300 -0.043 0.000 1.355 54 I CB -0.362 37.718 38.000 0.133 0.000 1.046 54 I HN 0.325 nan 8.210 nan 0.000 0.413 55 E N 0.980 120.828 120.200 -0.586 0.000 2.085 55 E HA -0.279 4.071 4.350 0.000 0.000 0.194 55 E C 2.179 178.582 176.600 -0.329 0.000 0.994 55 E CA 1.187 57.125 56.400 -0.770 0.000 0.801 55 E CB 0.116 29.363 29.700 -0.755 0.000 0.743 55 E HN 0.146 nan 8.360 nan 0.000 0.453 56 K N 0.808 121.074 120.400 -0.224 0.000 2.057 56 K HA -0.079 4.242 4.320 0.000 0.000 0.206 56 K C 2.221 178.762 176.600 -0.098 0.000 1.050 56 K CA 0.823 57.029 56.287 -0.136 0.000 0.935 56 K CB -0.538 31.890 32.500 -0.119 0.000 0.715 56 K HN 0.223 nan 8.250 nan 0.000 0.439 57 L N 0.290 121.461 121.223 -0.086 0.000 2.079 57 L HA -0.204 4.136 4.340 0.000 0.000 0.210 57 L C 2.483 179.273 176.870 -0.135 0.000 1.081 57 L CA 1.410 56.223 54.840 -0.045 0.000 0.752 57 L CB -0.601 41.482 42.059 0.040 0.000 0.896 57 L HN 0.120 nan 8.230 nan 0.000 0.433 58 A N 0.436 123.188 122.820 -0.112 0.000 1.902 58 A HA -0.224 4.096 4.320 0.000 0.000 0.217 58 A C 2.732 180.251 177.584 -0.108 0.000 1.181 58 A CA 2.183 54.163 52.037 -0.096 0.000 0.623 58 A CB -0.776 18.219 19.000 -0.008 0.000 0.818 58 A HN 0.389 nan 8.150 nan 0.000 0.443 59 R N 0.145 120.590 120.500 -0.090 0.000 2.073 59 R HA -0.186 4.154 4.340 0.000 0.000 0.234 59 R C 1.803 178.064 176.300 -0.066 0.000 1.134 59 R CA 2.098 58.161 56.100 -0.063 0.000 0.952 59 R CB -1.715 28.554 30.300 -0.051 0.000 0.850 59 R HN 0.622 nan 8.270 nan 0.000 0.433 60 D N 0.321 120.677 120.400 -0.074 0.000 2.092 60 D HA -0.125 4.515 4.640 0.000 0.000 0.193 60 D C 2.077 178.187 176.300 -0.317 0.000 0.994 60 D CA 1.747 55.741 54.000 -0.010 0.000 0.828 60 D CB -0.586 40.308 40.800 0.157 0.000 0.963 60 D HN 0.208 nan 8.370 nan 0.000 0.450 61 V N 0.710 120.217 119.914 -0.679 0.000 2.252 61 V HA -0.299 3.821 4.120 0.000 0.000 0.249 61 V C 2.426 178.359 176.094 -0.268 0.000 1.056 61 V CA 1.752 63.616 62.300 -0.727 0.000 1.022 61 V CB -0.396 31.128 31.823 -0.498 0.000 0.641 61 V HN 0.152 nan 8.190 nan 0.000 0.445 62 M N -0.420 119.086 119.600 -0.156 0.000 2.159 62 M HA -0.124 4.357 4.480 0.000 0.000 0.263 62 M C 2.083 178.374 176.300 -0.015 0.000 1.063 62 M CA 1.658 56.922 55.300 -0.061 0.000 1.110 62 M CB -0.739 31.837 32.600 -0.040 0.000 1.374 62 M HN 0.170 nan 8.290 nan 0.000 0.411 63 K N -0.451 119.950 120.400 0.002 0.000 2.103 63 K HA -0.179 4.141 4.320 0.000 0.000 0.207 63 K C 1.540 178.191 176.600 0.085 0.000 1.048 63 K CA 1.304 57.626 56.287 0.059 0.000 0.930 63 K CB 0.077 32.642 32.500 0.108 0.000 0.716 63 K HN 0.359 nan 8.250 nan 0.000 0.444 64 E N -0.576 119.676 120.200 0.087 0.000 2.166 64 E HA -0.004 4.346 4.350 0.000 0.000 0.192 64 E C 1.684 178.336 176.600 0.086 0.000 0.967 64 E CA 0.826 57.297 56.400 0.118 0.000 0.840 64 E CB 0.251 30.083 29.700 0.219 0.000 0.795 64 E HN 0.405 nan 8.360 nan 0.000 0.470 65 M N -0.786 118.847 119.600 0.056 0.000 2.292 65 M HA 0.253 4.733 4.480 0.000 0.000 0.286 65 M C 1.688 178.020 176.300 0.054 0.000 1.002 65 M CA 0.183 55.520 55.300 0.062 0.000 1.029 65 M CB 0.867 33.501 32.600 0.057 0.000 1.537 65 M HN -0.061 nan 8.290 nan 0.000 0.543 66 G N 0.690 109.509 108.800 0.033 0.000 2.708 66 G HA2 0.005 3.965 3.960 0.000 0.000 0.210 66 G HA3 0.005 3.965 3.960 0.000 0.000 0.210 66 G C 1.293 176.219 174.900 0.043 0.000 1.141 66 G CA 0.763 45.878 45.100 0.025 0.000 0.788 66 G HN 0.572 nan 8.290 nan 0.000 0.531 67 G N -1.345 107.498 108.800 0.071 0.000 2.683 67 G HA2 0.290 4.251 3.960 0.000 0.000 0.213 67 G HA3 0.290 4.251 3.960 0.000 0.000 0.213 67 G C 0.272 175.268 174.900 0.160 0.000 1.142 67 G CA 0.170 45.325 45.100 0.091 0.000 0.793 67 G HN 0.548 nan 8.290 nan 0.000 0.534 68 H N -2.122 116.971 119.070 0.038 0.000 3.042 68 H HA 0.330 4.886 4.556 0.000 0.000 0.346 68 H C -0.557 174.831 175.328 0.100 0.000 1.294 68 H CA -1.033 55.049 56.048 0.058 0.000 1.141 68 H CB 0.686 30.482 29.762 0.057 0.000 1.872 68 H HN 0.169 nan 8.280 nan 0.000 0.541 69 H N 2.719 121.421 119.070 -0.613 0.000 3.167 69 H HA -0.079 4.477 4.556 0.000 0.000 0.263 69 H C -0.253 175.008 175.328 -0.111 0.000 0.830 69 H CA 0.544 56.381 56.048 -0.351 0.000 1.436 69 H CB 0.118 29.623 29.762 -0.429 0.000 1.325 69 H HN 0.308 nan 8.280 nan 0.000 0.520 70 I N 6.593 127.292 120.570 0.214 0.000 2.321 70 I HA 0.104 4.274 4.170 0.000 0.000 0.291 70 I C -0.330 175.826 176.117 0.064 0.000 0.998 70 I CA -0.715 60.640 61.300 0.093 0.000 1.227 70 I CB 1.566 39.590 38.000 0.041 0.000 1.368 70 I HN 0.272 nan 8.210 nan 0.000 0.466 71 V N 6.244 126.121 119.914 -0.062 0.000 2.350 71 V HA 0.464 4.585 4.120 0.000 0.000 0.276 71 V C 0.491 176.533 176.094 -0.087 0.000 1.028 71 V CA -0.583 61.656 62.300 -0.102 0.000 0.860 71 V CB 1.307 33.028 31.823 -0.171 0.000 0.990 71 V HN 0.821 nan 8.190 nan 0.000 0.453 72 A N 6.247 129.001 122.820 -0.111 0.000 2.260 72 A HA 0.705 5.025 4.320 0.000 0.000 0.312 72 A C -0.677 176.766 177.584 -0.236 0.000 1.321 72 A CA -0.375 51.571 52.037 -0.151 0.000 0.928 72 A CB 0.110 19.011 19.000 -0.165 0.000 1.158 72 A HN 0.669 nan 8.150 nan 0.000 0.542 73 L N 3.503 124.605 121.223 -0.203 0.000 2.270 73 L HA 0.282 4.623 4.340 0.000 0.000 0.286 73 L C -0.430 176.231 176.870 -0.348 0.000 1.059 73 L CA 0.126 54.822 54.840 -0.241 0.000 0.839 73 L CB 0.488 42.471 42.059 -0.127 0.000 1.221 73 L HN 0.709 nan 8.230 nan 0.000 0.431 74 C N 3.800 122.714 119.300 -0.643 0.000 2.303 74 C HA 0.403 4.863 4.460 0.000 0.000 0.341 74 C C 0.555 175.202 174.990 -0.572 0.000 1.244 74 C CA -1.259 57.088 59.018 -1.119 0.000 1.765 74 C CB 0.270 26.739 27.740 -2.119 0.000 2.379 74 C HN 0.439 nan 8.230 nan 0.000 0.530 75 V N 6.011 125.822 119.914 -0.172 0.000 2.405 75 V HA 0.073 4.194 4.120 0.000 0.000 0.264 75 V C 0.492 176.794 176.094 0.347 0.000 1.048 75 V CA 0.011 62.392 62.300 0.134 0.000 0.966 75 V CB 0.382 32.311 31.823 0.175 0.000 1.015 75 V HN 0.713 nan 8.190 nan 0.000 0.477 76 L N 6.812 128.214 121.223 0.297 0.000 2.617 76 L HA 0.158 4.498 4.340 0.000 0.000 0.282 76 L C 0.629 177.662 176.870 0.272 0.000 1.174 76 L CA 0.580 55.629 54.840 0.348 0.000 1.016 76 L CB -0.418 41.790 42.059 0.248 0.000 1.337 76 L HN 0.610 nan 8.230 nan 0.000 0.460 77 K N 3.044 123.628 120.400 0.308 0.000 2.646 77 K HA 0.457 4.777 4.320 0.000 0.000 0.210 77 K C 0.585 177.285 176.600 0.166 0.000 1.020 77 K CA -0.004 56.407 56.287 0.206 0.000 1.040 77 K CB 1.563 34.176 32.500 0.187 0.000 1.253 77 K HN 0.667 nan 8.250 nan 0.000 0.532 78 G N 2.067 110.952 108.800 0.142 0.000 2.536 78 G HA2 -0.334 3.627 3.960 0.000 0.000 0.277 78 G HA3 -0.334 3.627 3.960 0.000 0.000 0.277 78 G C 0.397 175.330 174.900 0.056 0.000 1.155 78 G CA -0.351 44.799 45.100 0.084 0.000 0.960 78 G HN 0.692 nan 8.290 nan 0.000 0.544 79 G N -0.819 107.946 108.800 -0.058 0.000 2.651 79 G HA2 0.569 4.529 3.960 0.000 0.000 0.260 79 G HA3 0.569 4.529 3.960 0.000 0.000 0.260 79 G C 0.314 175.135 174.900 -0.132 0.000 1.216 79 G CA 0.652 45.607 45.100 -0.243 0.000 0.913 79 G HN 1.583 nan 8.290 nan 0.000 0.535 80 Y N -2.465 117.857 120.300 0.035 0.000 2.588 80 Y HA 0.431 4.982 4.550 0.001 0.000 0.247 80 Y C 2.031 177.913 175.900 -0.029 0.000 1.157 80 Y CA -0.723 57.454 58.100 0.128 0.000 1.215 80 Y CB 0.222 38.986 38.460 0.505 0.000 1.245 80 Y HN 0.405 nan 8.280 nan 0.000 0.534 81 K N 0.785 121.092 120.400 -0.156 0.000 2.059 81 K HA -0.228 4.092 4.320 0.000 0.000 0.212 81 K C 1.640 178.207 176.600 -0.055 0.000 1.050 81 K CA 2.341 58.526 56.287 -0.170 0.000 0.927 81 K CB -0.398 31.796 32.500 -0.509 0.000 0.714 81 K HN 0.396 nan 8.250 nan 0.000 0.447 82 F N 1.067 120.835 119.950 -0.304 0.000 2.102 82 F HA -0.168 4.359 4.527 0.001 0.000 0.298 82 F C 1.695 177.517 175.800 0.037 0.000 1.105 82 F CA 1.296 59.245 58.000 -0.084 0.000 1.239 82 F CB -0.650 38.255 39.000 -0.158 0.000 0.991 82 F HN -0.039 nan 8.300 nan 0.000 0.474 83 F N 0.479 120.379 119.950 -0.082 0.000 2.069 83 F HA -0.208 4.319 4.527 0.001 0.000 0.298 83 F C 2.708 178.437 175.800 -0.117 0.000 1.113 83 F CA 0.903 58.784 58.000 -0.199 0.000 1.214 83 F CB -1.276 37.698 39.000 -0.043 0.000 0.978 83 F HN 0.077 nan 8.300 nan 0.000 0.474 84 A N 0.233 123.180 122.820 0.211 0.000 1.908 84 A HA -0.224 4.097 4.320 0.000 0.000 0.218 84 A C 1.816 179.444 177.584 0.074 0.000 1.181 84 A CA 2.274 54.396 52.037 0.142 0.000 0.627 84 A CB -0.826 18.291 19.000 0.195 0.000 0.818 84 A HN 0.299 nan 8.150 nan 0.000 0.445 85 D N -0.290 120.175 120.400 0.107 0.000 2.084 85 D HA -0.102 4.538 4.640 0.000 0.000 0.196 85 D C 1.981 178.386 176.300 0.174 0.000 0.985 85 D CA 0.784 54.873 54.000 0.148 0.000 0.826 85 D CB -0.514 40.491 40.800 0.341 0.000 0.978 85 D HN 0.333 nan 8.370 nan 0.000 0.456 86 L N 0.216 121.481 121.223 0.069 0.000 2.021 86 L HA -0.231 4.109 4.340 0.000 0.000 0.215 86 L C 2.149 179.046 176.870 0.044 0.000 1.074 86 L CA 1.201 56.047 54.840 0.010 0.000 0.760 86 L CB -0.163 41.684 42.059 -0.353 0.000 0.889 86 L HN 0.087 nan 8.230 nan 0.000 0.433 87 L N -0.306 120.908 121.223 -0.015 0.000 2.093 87 L HA -0.205 4.135 4.340 0.000 0.000 0.208 87 L C 2.197 179.058 176.870 -0.015 0.000 1.085 87 L CA 1.517 56.344 54.840 -0.022 0.000 0.755 87 L CB -1.020 41.016 42.059 -0.039 0.000 0.904 87 L HN 0.236 nan 8.230 nan 0.000 0.435 88 D N -1.560 118.816 120.400 -0.040 0.000 2.117 88 D HA -0.220 4.421 4.640 0.000 0.000 0.197 88 D C 2.195 178.418 176.300 -0.128 0.000 0.987 88 D CA 1.331 55.263 54.000 -0.114 0.000 0.829 88 D CB -0.141 40.542 40.800 -0.195 0.000 0.961 88 D HN 0.283 nan 8.370 nan 0.000 0.460 89 Y N 0.655 120.951 120.300 -0.007 0.000 2.200 89 Y HA -0.049 4.501 4.550 0.000 0.000 0.290 89 Y C 2.403 178.287 175.900 -0.026 0.000 1.137 89 Y CA 0.505 58.598 58.100 -0.011 0.000 1.163 89 Y CB -0.427 38.029 38.460 -0.007 0.000 0.988 89 Y HN -0.015 nan 8.280 nan 0.000 0.518 90 I N -0.195 120.441 120.570 0.111 0.000 2.202 90 I HA -0.304 3.866 4.170 0.000 0.000 0.242 90 I C 2.313 178.437 176.117 0.011 0.000 1.091 90 I CA 1.404 62.724 61.300 0.034 0.000 1.368 90 I CB -0.367 37.630 38.000 -0.007 0.000 1.058 90 I HN 0.113 nan 8.210 nan 0.000 0.410 91 K N 0.847 121.245 120.400 -0.003 0.000 2.063 91 K HA -0.187 4.133 4.320 0.000 0.000 0.208 91 K C 2.265 178.858 176.600 -0.011 0.000 1.048 91 K CA 1.589 57.866 56.287 -0.017 0.000 0.928 91 K CB -0.288 32.194 32.500 -0.030 0.000 0.713 91 K HN 0.335 nan 8.250 nan 0.000 0.442 92 A N 1.365 124.183 122.820 -0.003 0.000 1.902 92 A HA -0.146 4.175 4.320 0.000 0.000 0.217 92 A C 2.123 179.716 177.584 0.016 0.000 1.181 92 A CA 1.315 53.355 52.037 0.005 0.000 0.623 92 A CB -0.558 18.452 19.000 0.017 0.000 0.818 92 A HN 0.172 nan 8.150 nan 0.000 0.443 93 L N -0.674 120.565 121.223 0.026 0.000 2.156 93 L HA -0.125 4.216 4.340 0.000 0.000 0.208 93 L C 2.396 179.268 176.870 0.004 0.000 1.095 93 L CA 1.234 56.085 54.840 0.018 0.000 0.770 93 L CB -0.473 41.598 42.059 0.020 0.000 0.914 93 L HN 0.404 nan 8.230 nan 0.000 0.439 94 N N 0.412 119.110 118.700 -0.004 0.000 2.309 94 N HA -0.146 4.594 4.740 0.000 0.000 0.182 94 N C 1.915 177.416 175.510 -0.016 0.000 1.018 94 N CA 1.158 54.200 53.050 -0.014 0.000 0.876 94 N CB 0.105 38.578 38.487 -0.023 0.000 0.972 94 N HN 0.141 nan 8.380 nan 0.000 0.434 95 R N -0.386 120.106 120.500 -0.013 0.000 2.073 95 R HA 0.119 4.459 4.340 0.000 0.000 0.229 95 R C 0.403 176.698 176.300 -0.008 0.000 1.120 95 R CA 1.265 57.357 56.100 -0.013 0.000 0.967 95 R CB -0.103 30.190 30.300 -0.012 0.000 0.862 95 R HN 0.277 nan 8.270 nan 0.000 0.436 96 N N 0.417 119.115 118.700 -0.003 0.000 2.466 96 N HA 0.025 4.765 4.740 0.000 0.000 0.251 96 N C -1.101 174.410 175.510 0.001 0.000 1.164 96 N CA -0.231 52.819 53.050 0.001 0.000 0.888 96 N CB 0.851 39.341 38.487 0.005 0.000 1.177 96 N HN 0.134 nan 8.380 nan 0.000 0.498 97 S N -2.747 112.951 115.700 -0.002 0.000 2.638 97 S HA 0.513 4.983 4.470 0.000 0.000 0.302 97 S C 0.936 175.535 174.600 -0.002 0.000 1.096 97 S CA -0.392 57.807 58.200 -0.000 0.000 0.953 97 S CB 1.251 64.451 63.200 -0.000 0.000 1.107 97 S HN 0.150 nan 8.310 nan 0.000 0.503 98 D N 0.224 120.625 120.400 0.001 0.000 2.097 98 D HA 0.123 4.763 4.640 0.000 0.000 0.195 98 D C 1.142 177.441 176.300 -0.001 0.000 0.989 98 D CA 1.710 55.710 54.000 0.001 0.000 0.827 98 D CB -0.517 40.285 40.800 0.004 0.000 0.966 98 D HN 1.106 nan 8.370 nan 0.000 0.456 99 R N 0.193 120.692 120.500 -0.001 0.000 2.358 99 R HA 0.625 4.965 4.340 0.000 0.000 0.309 99 R C -0.123 176.170 176.300 -0.012 0.000 1.026 99 R CA -0.241 55.857 56.100 -0.004 0.000 0.909 99 R CB 0.237 30.539 30.300 0.004 0.000 1.153 99 R HN 0.320 nan 8.270 nan 0.000 0.515 100 S N 2.011 117.698 115.700 -0.022 0.000 2.549 100 S HA 0.494 4.965 4.470 0.000 0.000 0.279 100 S C 0.681 175.248 174.600 -0.055 0.000 1.321 100 S CA -0.278 57.901 58.200 -0.035 0.000 1.054 100 S CB 0.040 63.217 63.200 -0.038 0.000 0.899 100 S HN 0.717 nan 8.310 nan 0.000 0.497 101 I N 0.527 121.056 120.570 -0.069 0.000 2.607 101 I HA 0.638 4.809 4.170 0.000 0.000 0.305 101 I C -2.759 173.254 176.117 -0.173 0.000 0.995 101 I CA -3.061 58.170 61.300 -0.116 0.000 1.148 101 I CB 0.624 38.570 38.000 -0.089 0.000 1.323 101 I HN 0.282 nan 8.210 nan 0.000 0.461 102 P HA 0.282 nan 4.420 nan 0.000 0.269 102 P C -0.977 176.122 177.300 -0.334 0.000 1.215 102 P CA -0.207 62.621 63.100 -0.452 0.000 0.780 102 P CB 0.527 31.680 31.700 -0.912 0.000 0.898 103 M N 1.082 120.573 119.600 -0.181 0.000 2.324 103 M HA 0.305 4.785 4.480 0.000 0.000 0.288 103 M C -1.375 174.960 176.300 0.057 0.000 1.097 103 M CA -0.166 55.141 55.300 0.011 0.000 0.928 103 M CB 2.112 34.699 32.600 -0.021 0.000 1.648 103 M HN 0.243 nan 8.290 nan 0.000 0.460 104 T N 2.844 117.474 114.554 0.126 0.000 2.863 104 T HA 0.667 5.017 4.350 0.000 0.000 0.285 104 T C -0.891 173.782 174.700 -0.044 0.000 1.009 104 T CA -0.601 61.533 62.100 0.057 0.000 0.989 104 T CB 2.095 71.021 68.868 0.096 0.000 1.004 104 T HN 0.413 nan 8.240 nan 0.000 0.455 105 V N 3.096 122.963 119.914 -0.078 0.000 2.459 105 V HA 0.518 4.638 4.120 0.000 0.000 0.295 105 V C -0.634 175.354 176.094 -0.178 0.000 1.029 105 V CA -0.730 61.467 62.300 -0.171 0.000 0.874 105 V CB 1.717 33.431 31.823 -0.181 0.000 0.985 105 V HN 0.885 nan 8.190 nan 0.000 0.438 106 D N 3.119 123.357 120.400 -0.271 0.000 2.819 106 D HA 0.478 5.118 4.640 0.000 0.000 0.232 106 D C -1.113 174.975 176.300 -0.353 0.000 1.160 106 D CA -0.209 53.672 54.000 -0.198 0.000 0.858 106 D CB 2.695 43.422 40.800 -0.121 0.000 1.610 106 D HN 0.253 nan 8.370 nan 0.000 0.481 107 F N 1.378 121.252 119.950 -0.127 0.000 2.397 107 F HA 0.449 4.976 4.527 0.000 0.000 0.331 107 F C 0.525 176.273 175.800 -0.086 0.000 1.090 107 F CA -0.650 57.272 58.000 -0.131 0.000 1.065 107 F CB 1.616 40.563 39.000 -0.088 0.000 1.184 107 F HN 0.061 nan 8.300 nan 0.000 0.499 108 I N 3.194 123.827 120.570 0.105 0.000 2.582 108 I HA 0.512 4.683 4.170 0.000 0.000 0.292 108 I C -1.459 174.714 176.117 0.094 0.000 1.066 108 I CA -0.782 60.556 61.300 0.063 0.000 1.053 108 I CB 1.851 39.853 38.000 0.004 0.000 1.241 108 I HN 0.622 nan 8.210 nan 0.000 0.421 109 R N 6.874 127.419 120.500 0.075 0.000 2.534 109 R HA 0.602 4.942 4.340 0.000 0.000 0.301 109 R C -1.174 175.159 176.300 0.056 0.000 0.961 109 R CA -0.605 55.540 56.100 0.076 0.000 0.871 109 R CB 1.487 31.828 30.300 0.069 0.000 1.170 109 R HN 0.643 nan 8.270 nan 0.000 0.446 110 L N -0.039 121.219 121.223 0.058 0.000 2.436 110 L HA 0.875 5.215 4.340 0.000 0.000 0.265 110 L C -0.079 176.816 176.870 0.041 0.000 1.168 110 L CA -0.352 54.515 54.840 0.046 0.000 0.815 110 L CB 0.817 42.903 42.059 0.046 0.000 1.109 110 L HN 0.689 nan 8.230 nan 0.000 0.462 122 I N 0.875 121.465 120.570 0.034 0.000 2.498 122 I HA 0.588 4.758 4.170 0.000 0.000 0.290 122 I C -0.081 176.048 176.117 0.020 0.000 1.032 122 I CA -0.727 60.591 61.300 0.029 0.000 1.073 122 I CB 2.474 40.494 38.000 0.033 0.000 1.251 122 I HN 0.414 nan 8.210 nan 0.000 0.426 123 K N 4.537 124.947 120.400 0.017 0.000 2.292 123 K HA 0.731 5.052 4.320 0.000 0.000 0.257 123 K C -1.427 175.177 176.600 0.007 0.000 0.940 123 K CA -0.650 55.641 56.287 0.007 0.000 0.811 123 K CB 1.772 34.277 32.500 0.009 0.000 1.120 123 K HN 0.359 nan 8.250 nan 0.000 0.428 124 V N 5.859 125.768 119.914 -0.009 0.000 2.432 124 V HA 0.294 4.414 4.120 0.000 0.000 0.275 124 V C 0.078 176.177 176.094 0.008 0.000 1.043 124 V CA -0.593 61.702 62.300 -0.008 0.000 0.925 124 V CB 1.071 32.869 31.823 -0.042 0.000 0.985 124 V HN 0.666 nan 8.190 nan 0.000 0.466 125 I N 5.457 126.052 120.570 0.042 0.000 2.291 125 I HA 0.698 4.868 4.170 0.000 0.000 0.290 125 I C 0.833 176.995 176.117 0.075 0.000 1.050 125 I CA 0.501 61.835 61.300 0.058 0.000 1.245 125 I CB 0.577 38.625 38.000 0.080 0.000 1.405 125 I HN 0.876 nan 8.210 nan 0.000 0.478 126 G N 3.581 112.402 108.800 0.034 0.000 2.352 126 G HA2 0.124 4.084 3.960 0.000 0.000 0.283 126 G HA3 0.124 4.084 3.960 0.000 0.000 0.283 126 G C 0.383 175.281 174.900 -0.002 0.000 1.308 126 G CA -0.272 44.843 45.100 0.025 0.000 0.892 126 G HN 0.527 nan 8.290 nan 0.000 0.504 127 G N -0.821 107.975 108.800 -0.008 0.000 2.448 127 G HA2 0.196 4.156 3.960 0.000 0.000 0.218 127 G HA3 0.196 4.156 3.960 0.000 0.000 0.218 127 G C 0.338 175.221 174.900 -0.028 0.000 1.135 127 G CA 1.270 46.362 45.100 -0.014 0.000 0.784 127 G HN 0.573 nan 8.290 nan 0.000 0.543 128 D N 0.369 120.744 120.400 -0.042 0.000 2.348 128 D HA 0.376 5.016 4.640 0.000 0.000 0.249 128 D C -0.706 175.548 176.300 -0.078 0.000 1.110 128 D CA 0.071 54.031 54.000 -0.067 0.000 0.967 128 D CB 1.407 42.154 40.800 -0.088 0.000 1.139 128 D HN -0.009 nan 8.370 nan 0.000 0.466 129 D N 0.057 120.391 120.400 -0.110 0.000 2.477 129 D HA 0.223 4.864 4.640 0.000 0.000 0.234 129 D C 1.457 177.618 176.300 -0.231 0.000 1.048 129 D CA -0.634 53.279 54.000 -0.145 0.000 0.959 129 D CB 1.973 42.688 40.800 -0.141 0.000 1.408 129 D HN 0.110 nan 8.370 nan 0.000 0.496 130 L N 0.594 121.632 121.223 -0.307 0.000 2.051 130 L HA -0.260 4.080 4.340 0.000 0.000 0.214 130 L C 2.380 178.725 176.870 -0.876 0.000 1.076 130 L CA 1.713 56.251 54.840 -0.504 0.000 0.758 130 L CB -0.529 41.223 42.059 -0.510 0.000 0.890 130 L HN 0.400 nan 8.230 nan 0.000 0.433 131 S N -1.405 113.773 115.700 -0.871 0.000 2.402 131 S HA -0.156 4.314 4.470 0.000 0.000 0.229 131 S C 1.810 176.268 174.600 -0.237 0.000 1.021 131 S CA 1.329 59.160 58.200 -0.615 0.000 0.974 131 S CB -0.838 62.189 63.200 -0.289 0.000 0.800 131 S HN 0.589 nan 8.310 nan 0.000 0.484 132 T N -0.542 113.893 114.554 -0.198 0.000 3.169 132 T HA 0.359 4.709 4.350 0.000 0.000 0.250 132 T C 1.345 175.983 174.700 -0.103 0.000 1.111 132 T CA -0.094 61.941 62.100 -0.108 0.000 1.010 132 T CB -0.516 68.300 68.868 -0.087 0.000 0.984 132 T HN 0.384 nan 8.240 nan 0.000 0.537 133 L N 1.245 122.396 121.223 -0.121 0.000 2.492 133 L HA 0.118 4.458 4.340 0.000 0.000 0.223 133 L C 0.916 177.768 176.870 -0.030 0.000 1.132 133 L CA 0.022 54.809 54.840 -0.088 0.000 0.850 133 L CB -0.839 41.174 42.059 -0.077 0.000 0.966 133 L HN 0.234 nan 8.230 nan 0.000 0.454 134 T N 0.869 115.427 114.554 0.007 0.000 2.891 134 T HA 0.163 4.513 4.350 0.000 0.000 0.296 134 T C 1.239 175.956 174.700 0.029 0.000 1.025 134 T CA 0.913 63.038 62.100 0.041 0.000 1.149 134 T CB 0.592 69.494 68.868 0.057 0.000 1.007 134 T HN 0.587 nan 8.240 nan 0.000 0.528 135 G N 2.458 111.277 108.800 0.032 0.000 2.148 135 G HA2 -0.250 3.711 3.960 0.000 0.000 0.254 135 G HA3 -0.250 3.711 3.960 0.000 0.000 0.254 135 G C -0.033 174.920 174.900 0.089 0.000 0.981 135 G CA 0.302 45.421 45.100 0.032 0.000 0.670 135 G HN 0.705 nan 8.290 nan 0.000 0.528 136 K N -0.237 120.204 120.400 0.068 0.000 2.328 136 K HA 0.443 4.763 4.320 0.000 0.000 0.246 136 K C -0.601 176.044 176.600 0.074 0.000 0.955 136 K CA -1.102 55.238 56.287 0.089 0.000 0.817 136 K CB 0.842 33.263 32.500 -0.131 0.000 1.208 136 K HN 0.032 nan 8.250 nan 0.000 0.432 137 N N 1.938 120.706 118.700 0.114 0.000 2.415 137 N HA 0.046 4.786 4.740 0.000 0.000 0.250 137 N C -0.923 174.605 175.510 0.030 0.000 1.127 137 N CA -0.118 52.980 53.050 0.080 0.000 0.945 137 N CB 0.916 39.469 38.487 0.109 0.000 1.196 137 N HN 0.273 nan 8.380 nan 0.000 0.499 138 V N 3.739 123.666 119.914 0.023 0.000 2.407 138 V HA 0.417 4.538 4.120 0.000 0.000 0.278 138 V C -0.564 175.551 176.094 0.035 0.000 1.037 138 V CA -0.852 61.450 62.300 0.003 0.000 0.900 138 V CB 1.114 32.930 31.823 -0.011 0.000 0.983 138 V HN 0.418 nan 8.190 nan 0.000 0.459 139 L N 8.057 129.294 121.223 0.022 0.000 2.276 139 L HA 0.605 4.945 4.340 0.000 0.000 0.286 139 L C -0.322 176.566 176.870 0.030 0.000 1.024 139 L CA 0.024 54.899 54.840 0.058 0.000 0.826 139 L CB 1.104 43.193 42.059 0.050 0.000 1.211 139 L HN 0.672 nan 8.230 nan 0.000 0.422 140 I N 6.097 126.710 120.570 0.071 0.000 2.337 140 I HA 0.280 4.451 4.170 0.000 0.000 0.291 140 I C -0.509 175.678 176.117 0.116 0.000 1.046 140 I CA -0.420 60.914 61.300 0.057 0.000 1.324 140 I CB 1.010 39.053 38.000 0.072 0.000 1.409 140 I HN 0.287 nan 8.210 nan 0.000 0.494 141 V N 6.203 126.166 119.914 0.081 0.000 2.459 141 V HA 0.484 4.604 4.120 0.000 0.000 0.295 141 V C -0.164 176.199 176.094 0.448 0.000 1.029 141 V CA -0.610 61.838 62.300 0.248 0.000 0.874 141 V CB 1.686 33.616 31.823 0.178 0.000 0.985 141 V HN 0.741 nan 8.190 nan 0.000 0.438 142 E N 1.993 122.529 120.200 0.560 0.000 2.367 142 E HA 0.326 4.676 4.350 0.000 0.000 0.273 142 E C -0.388 176.483 176.600 0.452 0.000 0.903 142 E CA -0.665 56.050 56.400 0.524 0.000 0.764 142 E CB 2.418 32.302 29.700 0.307 0.000 1.252 142 E HN 0.670 nan 8.360 nan 0.000 0.446 143 D N 1.829 122.399 120.400 0.284 0.000 2.078 143 D HA -0.007 4.633 4.640 0.000 0.000 0.193 143 D C 0.511 176.855 176.300 0.073 0.000 0.990 143 D CA 1.362 55.407 54.000 0.075 0.000 0.827 143 D CB 0.287 41.117 40.800 0.049 0.000 0.975 143 D HN 0.371 nan 8.370 nan 0.000 0.451 144 I N 0.283 120.939 120.570 0.143 0.000 2.534 144 I HA 0.250 4.420 4.170 0.000 0.000 0.288 144 I C -1.348 174.847 176.117 0.130 0.000 1.077 144 I CA -0.598 60.795 61.300 0.155 0.000 1.051 144 I CB 1.860 39.938 38.000 0.129 0.000 1.234 144 I HN -0.238 nan 8.210 nan 0.000 0.425 145 I N 7.630 128.277 120.570 0.128 0.000 2.315 145 I HA 0.287 4.457 4.170 0.000 0.000 0.291 145 I C -0.011 176.162 176.117 0.094 0.000 1.006 145 I CA -0.268 61.109 61.300 0.128 0.000 1.265 145 I CB 1.113 39.218 38.000 0.176 0.000 1.387 145 I HN 0.645 nan 8.210 nan 0.000 0.475 146 D N 2.527 122.990 120.400 0.106 0.000 3.154 146 D HA -0.070 4.570 4.640 0.000 0.000 0.278 146 D C 1.690 178.101 176.300 0.186 0.000 1.460 146 D CA 1.110 55.168 54.000 0.097 0.000 1.114 146 D CB -0.719 40.125 40.800 0.074 0.000 1.151 146 D HN 0.476 nan 8.370 nan 0.000 0.376 147 T N -3.026 111.633 114.554 0.175 0.000 2.857 147 T HA 0.243 4.593 4.350 0.000 0.000 0.266 147 T C 1.941 176.794 174.700 0.254 0.000 1.048 147 T CA 1.882 64.102 62.100 0.199 0.000 1.139 147 T CB -0.559 68.378 68.868 0.115 0.000 0.874 147 T HN 0.651 nan 8.240 nan 0.000 0.455 148 G N 1.195 110.119 108.800 0.206 0.000 2.175 148 G HA2 -0.287 3.674 3.960 0.000 0.000 0.244 148 G HA3 -0.287 3.674 3.960 0.000 0.000 0.244 148 G C 0.929 175.813 174.900 -0.026 0.000 0.982 148 G CA 0.519 45.715 45.100 0.159 0.000 0.641 148 G HN 0.542 nan 8.290 nan 0.000 0.527 149 K N -0.024 120.379 120.400 0.005 0.000 2.026 149 K HA -0.073 4.248 4.320 0.000 0.000 0.208 149 K C 2.662 179.223 176.600 -0.066 0.000 1.048 149 K CA 1.886 58.157 56.287 -0.026 0.000 0.929 149 K CB -0.382 32.122 32.500 0.007 0.000 0.713 149 K HN 0.458 nan 8.250 nan 0.000 0.439 150 T N 1.667 116.192 114.554 -0.048 0.000 2.652 150 T HA -0.148 4.203 4.350 0.000 0.000 0.267 150 T C 1.897 176.526 174.700 -0.118 0.000 1.039 150 T CA 1.256 63.328 62.100 -0.047 0.000 1.153 150 T CB -0.076 68.792 68.868 0.001 0.000 0.863 150 T HN 0.083 nan 8.240 nan 0.000 0.428 151 M N 1.187 120.648 119.600 -0.231 0.000 2.117 151 M HA -0.075 4.406 4.480 0.000 0.000 0.262 151 M C 2.423 178.416 176.300 -0.513 0.000 1.065 151 M CA 1.410 56.458 55.300 -0.420 0.000 1.114 151 M CB -1.278 30.886 32.600 -0.725 0.000 1.361 151 M HN 0.333 nan 8.290 nan 0.000 0.408 152 Q N -0.325 119.152 119.800 -0.538 0.000 2.084 152 Q HA -0.147 4.194 4.340 0.000 0.000 0.202 152 Q C 1.828 177.764 176.000 -0.106 0.000 0.978 152 Q CA 2.146 57.786 55.803 -0.272 0.000 0.844 152 Q CB 0.087 28.750 28.738 -0.126 0.000 0.898 152 Q HN 0.495 nan 8.270 nan 0.000 0.426 153 T N 1.338 115.837 114.554 -0.091 0.000 2.652 153 T HA -0.165 4.186 4.350 0.000 0.000 0.267 153 T C 1.788 176.476 174.700 -0.021 0.000 1.039 153 T CA 1.097 63.175 62.100 -0.038 0.000 1.153 153 T CB -0.261 68.592 68.868 -0.025 0.000 0.863 153 T HN 0.241 nan 8.240 nan 0.000 0.428 154 L N 0.555 121.757 121.223 -0.036 0.000 2.046 154 L HA -0.049 4.291 4.340 0.000 0.000 0.208 154 L C 2.572 179.451 176.870 0.015 0.000 1.077 154 L CA 0.779 55.616 54.840 -0.005 0.000 0.747 154 L CB -0.440 41.611 42.059 -0.013 0.000 0.896 154 L HN 0.264 nan 8.230 nan 0.000 0.432 155 L N -0.565 120.659 121.223 0.002 0.000 2.012 155 L HA -0.253 4.087 4.340 0.000 0.000 0.210 155 L C 2.597 179.498 176.870 0.052 0.000 1.073 155 L CA 1.985 56.859 54.840 0.055 0.000 0.748 155 L CB -0.717 41.411 42.059 0.115 0.000 0.891 155 L HN 0.253 nan 8.230 nan 0.000 0.431 156 S N -0.157 115.563 115.700 0.033 0.000 2.382 156 S HA -0.134 4.336 4.470 0.000 0.000 0.228 156 S C 1.879 176.491 174.600 0.020 0.000 1.027 156 S CA 0.674 58.886 58.200 0.021 0.000 0.991 156 S CB -0.091 63.114 63.200 0.009 0.000 0.823 156 S HN 0.287 nan 8.310 nan 0.000 0.469 157 L N 1.194 122.444 121.223 0.044 0.000 2.027 157 L HA -0.009 4.331 4.340 0.000 0.000 0.206 157 L C 2.329 179.300 176.870 0.169 0.000 1.074 157 L CA 1.453 56.348 54.840 0.092 0.000 0.745 157 L CB -1.398 40.722 42.059 0.103 0.000 0.898 157 L HN 0.220 nan 8.230 nan 0.000 0.433 158 V N -0.591 119.406 119.914 0.139 0.000 2.358 158 V HA -0.246 3.874 4.120 0.000 0.000 0.246 158 V C 2.841 179.024 176.094 0.148 0.000 1.047 158 V CA 1.297 63.700 62.300 0.173 0.000 1.035 158 V CB -0.707 31.173 31.823 0.096 0.000 0.658 158 V HN 0.310 nan 8.190 nan 0.000 0.452 159 R N -0.927 119.615 120.500 0.069 0.000 2.193 159 R HA -0.139 4.202 4.340 0.000 0.000 0.229 159 R C 2.223 178.502 176.300 -0.034 0.000 1.110 159 R CA 1.204 57.319 56.100 0.026 0.000 0.988 159 R CB -0.807 29.502 30.300 0.016 0.000 0.871 159 R HN 0.768 nan 8.270 nan 0.000 0.458 160 Q N -1.401 118.326 119.800 -0.120 0.000 2.291 160 Q HA -0.050 4.290 4.340 0.000 0.000 0.205 160 Q C 0.608 176.340 176.000 -0.446 0.000 0.970 160 Q CA 1.329 56.931 55.803 -0.335 0.000 0.876 160 Q CB 0.071 28.487 28.738 -0.537 0.000 0.935 160 Q HN 0.633 nan 8.270 nan 0.000 0.455 161 Y N -0.122 120.176 120.300 -0.003 0.000 2.555 161 Y HA 0.167 4.717 4.550 0.000 0.000 0.259 161 Y C 0.058 175.955 175.900 -0.006 0.000 1.179 161 Y CA -0.586 57.511 58.100 -0.005 0.000 1.230 161 Y CB 0.149 38.605 38.460 -0.008 0.000 1.146 161 Y HN 0.076 nan 8.280 nan 0.000 0.526 162 N N 2.061 120.807 118.700 0.076 0.000 2.642 162 N HA -0.133 4.607 4.740 0.000 0.000 0.269 162 N C -3.012 172.530 175.510 0.053 0.000 1.073 162 N CA -0.295 52.782 53.050 0.045 0.000 0.748 162 N CB 0.223 38.725 38.487 0.024 0.000 0.894 162 N HN 0.164 nan 8.380 nan 0.000 0.548 163 P HA 0.099 nan 4.420 nan 0.000 0.278 163 P C 0.676 177.991 177.300 0.025 0.000 1.258 163 P CA -0.438 62.686 63.100 0.041 0.000 0.811 163 P CB 0.955 32.681 31.700 0.043 0.000 1.063 164 K N 0.435 120.847 120.400 0.021 0.000 2.032 164 K HA -0.092 4.228 4.320 0.000 0.000 0.209 164 K C 0.942 177.551 176.600 0.015 0.000 1.048 164 K CA 1.565 57.852 56.287 0.001 0.000 0.927 164 K CB -0.118 32.376 32.500 -0.011 0.000 0.712 164 K HN 0.614 nan 8.250 nan 0.000 0.441 165 M N -1.958 117.662 119.600 0.034 0.000 2.534 165 M HA 0.323 4.803 4.480 0.000 0.000 0.280 165 M C -1.497 174.830 176.300 0.046 0.000 1.217 165 M CA -1.021 54.300 55.300 0.036 0.000 0.893 165 M CB 2.431 35.055 32.600 0.040 0.000 1.730 165 M HN -0.310 nan 8.290 nan 0.000 0.483 166 V N 1.346 121.288 119.914 0.046 0.000 2.409 166 V HA 0.719 4.839 4.120 0.000 0.000 0.291 166 V C -0.598 175.536 176.094 0.066 0.000 1.020 166 V CA -0.466 61.869 62.300 0.060 0.000 0.848 166 V CB 1.341 33.203 31.823 0.065 0.000 0.990 166 V HN 0.843 nan 8.190 nan 0.000 0.430 167 K N 2.606 123.063 120.400 0.096 0.000 2.385 167 K HA 0.810 5.131 4.320 0.000 0.000 0.248 167 K C -1.233 175.462 176.600 0.158 0.000 0.955 167 K CA -0.588 55.765 56.287 0.110 0.000 0.816 167 K CB 2.426 35.060 32.500 0.224 0.000 1.250 167 K HN 0.477 nan 8.250 nan 0.000 0.434 168 V N 2.015 122.014 119.914 0.142 0.000 2.409 168 V HA 0.750 4.870 4.120 0.000 0.000 0.291 168 V C -0.638 175.611 176.094 0.260 0.000 1.020 168 V CA -1.015 61.419 62.300 0.224 0.000 0.848 168 V CB 1.352 33.383 31.823 0.346 0.000 0.990 168 V HN 0.835 nan 8.190 nan 0.000 0.430 169 A N 3.742 126.759 122.820 0.329 0.000 2.337 169 A HA 0.858 5.178 4.320 0.000 0.000 0.329 169 A C -0.636 177.184 177.584 0.393 0.000 1.146 169 A CA -0.475 51.800 52.037 0.397 0.000 0.800 169 A CB 1.577 20.810 19.000 0.388 0.000 1.220 169 A HN 1.003 nan 8.150 nan 0.000 0.472 170 C N 2.748 122.264 119.300 0.360 0.000 2.985 170 C HA 0.475 4.936 4.460 0.000 0.000 0.332 170 C C 1.252 176.226 174.990 -0.026 0.000 1.164 170 C CA -0.561 58.609 59.018 0.255 0.000 1.347 170 C CB 0.579 28.432 27.740 0.188 0.000 1.764 170 C HN 1.039 nan 8.230 nan 0.000 0.489 171 L N 2.166 123.082 121.223 -0.511 0.000 2.023 171 L HA 0.294 4.635 4.340 0.000 0.000 0.205 171 L C -0.034 176.384 176.870 -0.754 0.000 1.073 171 L CA 1.613 55.854 54.840 -0.998 0.000 0.745 171 L CB -0.033 40.995 42.059 -1.718 0.000 0.900 171 L HN 0.678 nan 8.230 nan 0.000 0.435 172 F N -0.517 119.369 119.950 -0.106 0.000 2.561 172 F HA 0.455 4.982 4.527 0.001 0.000 0.321 172 F C -0.132 175.642 175.800 -0.043 0.000 1.065 172 F CA -1.035 56.938 58.000 -0.045 0.000 0.934 172 F CB 1.587 40.533 39.000 -0.090 0.000 1.215 172 F HN -0.193 nan 8.300 nan 0.000 0.471 173 I N -0.213 120.440 120.570 0.139 0.000 2.466 173 I HA 0.543 4.713 4.170 0.000 0.000 0.289 173 I C -1.050 175.028 176.117 -0.065 0.000 1.026 173 I CA -0.938 60.367 61.300 0.008 0.000 1.078 173 I CB 1.808 39.758 38.000 -0.082 0.000 1.249 173 I HN 0.450 nan 8.210 nan 0.000 0.429 174 K N 5.300 125.649 120.400 -0.085 0.000 2.218 174 K HA 0.442 4.762 4.320 0.000 0.000 0.276 174 K C -0.484 176.010 176.600 -0.177 0.000 1.022 174 K CA -0.658 55.552 56.287 -0.129 0.000 0.946 174 K CB 1.119 33.565 32.500 -0.091 0.000 1.000 174 K HN 0.600 nan 8.250 nan 0.000 0.468 175 R N 2.031 122.424 120.500 -0.178 0.000 2.235 175 R HA 0.171 4.512 4.340 0.000 0.000 0.338 175 R C -0.710 175.549 176.300 -0.068 0.000 1.087 175 R CA -0.152 55.855 56.100 -0.154 0.000 0.948 175 R CB 0.645 30.872 30.300 -0.122 0.000 1.099 175 R HN 0.501 nan 8.270 nan 0.000 0.483 176 T N 2.324 116.882 114.554 0.006 0.000 2.886 176 T HA 0.222 4.572 4.350 0.000 0.000 0.292 176 T C -2.030 172.765 174.700 0.157 0.000 1.012 176 T CA -1.695 60.446 62.100 0.067 0.000 0.982 176 T CB 2.220 71.133 68.868 0.075 0.000 1.018 176 T HN 0.192 nan 8.240 nan 0.000 0.451 177 P HA 0.008 nan 4.420 nan 0.000 0.223 177 P C 0.961 178.345 177.300 0.140 0.000 1.144 177 P CA 0.425 63.605 63.100 0.134 0.000 0.783 177 P CB 0.082 31.831 31.700 0.083 0.000 0.771 178 L N -3.120 118.189 121.223 0.142 0.000 2.599 178 L HA 0.123 4.463 4.340 0.000 0.000 0.230 178 L C 0.655 177.641 176.870 0.193 0.000 1.141 178 L CA -0.133 54.785 54.840 0.129 0.000 0.877 178 L CB -1.013 41.105 42.059 0.099 0.000 1.009 178 L HN 0.068 nan 8.230 nan 0.000 0.447 179 W N 1.561 122.885 121.300 0.040 0.000 2.210 179 W HA 0.046 4.707 4.660 0.000 0.000 0.330 179 W C 1.482 178.037 176.519 0.060 0.000 1.334 179 W CA -0.421 56.958 57.345 0.056 0.000 1.227 179 W CB 0.373 29.869 29.460 0.061 0.000 1.178 179 W HN 0.310 nan 8.180 nan 0.000 0.560 180 N N 3.609 122.160 118.700 -0.249 0.000 2.336 180 N HA 0.095 4.836 4.740 0.000 0.000 0.189 180 N C 1.158 176.302 175.510 -0.609 0.000 1.113 180 N CA 0.716 53.575 53.050 -0.318 0.000 0.858 180 N CB 0.086 38.513 38.487 -0.099 0.000 0.970 180 N HN 0.916 nan 8.380 nan 0.000 0.471 181 G N -0.309 107.608 108.800 -1.472 0.000 2.176 181 G HA2 -0.255 3.705 3.960 0.000 0.000 0.232 181 G HA3 -0.255 3.705 3.960 0.000 0.000 0.232 181 G C -0.360 174.240 174.900 -0.501 0.000 0.986 181 G CA -0.083 44.189 45.100 -1.380 0.000 0.643 181 G HN 0.416 nan 8.290 nan 0.000 0.522 182 F N 2.543 122.357 119.950 -0.227 0.000 2.543 182 F HA 0.522 5.049 4.527 0.000 0.000 0.375 182 F C 0.631 176.658 175.800 0.379 0.000 1.075 182 F CA 0.237 58.311 58.000 0.123 0.000 1.225 182 F CB 0.928 40.013 39.000 0.142 0.000 1.099 182 F HN 0.004 nan 8.300 nan 0.000 0.561 183 K N 5.963 126.062 120.400 -0.503 0.000 2.316 183 K HA 0.764 5.084 4.320 0.000 0.000 0.267 183 K C -0.238 175.948 176.600 -0.690 0.000 1.025 183 K CA -0.188 55.913 56.287 -0.310 0.000 0.896 183 K CB 0.481 32.886 32.500 -0.158 0.000 1.124 183 K HN 0.916 nan 8.250 nan 0.000 0.451 184 A N 2.758 125.415 122.820 -0.273 0.000 2.346 184 A HA 0.275 4.595 4.320 0.000 0.000 0.252 184 A C 0.868 178.326 177.584 -0.211 0.000 1.089 184 A CA -0.017 51.967 52.037 -0.089 0.000 0.797 184 A CB 0.220 19.346 19.000 0.210 0.000 1.047 184 A HN 0.930 nan 8.150 nan 0.000 0.494 185 D N -0.379 119.840 120.400 -0.302 0.000 2.149 185 D HA 0.038 4.678 4.640 0.000 0.000 0.206 185 D C -0.555 175.252 176.300 -0.822 0.000 0.967 185 D CA 1.563 55.127 54.000 -0.728 0.000 0.848 185 D CB 0.022 40.170 40.800 -1.087 0.000 0.998 185 D HN 0.478 nan 8.370 nan 0.000 0.474 186 F N 1.296 121.261 119.950 0.025 0.000 2.451 186 F HA 0.311 4.839 4.527 0.000 0.000 0.367 186 F C -0.088 175.757 175.800 0.074 0.000 1.100 186 F CA -0.867 57.173 58.000 0.066 0.000 1.171 186 F CB 1.475 40.522 39.000 0.077 0.000 1.405 186 F HN -0.348 nan 8.300 nan 0.000 0.482 187 V N 2.446 122.448 119.914 0.146 0.000 2.435 187 V HA 0.733 4.854 4.120 0.000 0.000 0.290 187 V C 0.767 176.831 176.094 -0.050 0.000 1.030 187 V CA 0.037 62.373 62.300 0.060 0.000 0.881 187 V CB 1.478 33.323 31.823 0.037 0.000 0.983 187 V HN 0.719 nan 8.190 nan 0.000 0.445 188 G N 5.720 114.416 108.800 -0.174 0.000 2.454 188 G HA2 0.040 4.000 3.960 0.000 0.000 0.214 188 G HA3 0.040 4.000 3.960 0.000 0.000 0.214 188 G C 0.080 174.559 174.900 -0.702 0.000 1.217 188 G CA 0.534 45.345 45.100 -0.483 0.000 0.799 188 G HN 0.560 nan 8.290 nan 0.000 0.538 189 F N -0.405 119.468 119.950 -0.128 0.000 2.556 189 F HA 0.566 5.093 4.527 0.001 0.000 0.314 189 F C 0.095 175.891 175.800 -0.007 0.000 1.106 189 F CA -0.974 57.011 58.000 -0.024 0.000 0.911 189 F CB 2.493 41.543 39.000 0.083 0.000 1.190 189 F HN -0.010 nan 8.300 nan 0.000 0.448 190 S N 4.877 120.625 115.700 0.080 0.000 2.422 190 S HA 0.733 5.203 4.470 0.000 0.000 0.298 190 S C -0.603 173.832 174.600 -0.276 0.000 1.118 190 S CA -0.487 57.646 58.200 -0.111 0.000 1.083 190 S CB -0.342 62.769 63.200 -0.148 0.000 0.971 190 S HN 0.545 nan 8.310 nan 0.000 0.478 191 I N 2.362 122.808 120.570 -0.207 0.000 2.846 191 I HA 0.727 4.897 4.170 0.000 0.000 0.307 191 I C -2.817 173.132 176.117 -0.280 0.000 1.053 191 I CA -3.202 57.947 61.300 -0.252 0.000 1.050 191 I CB 1.642 39.513 38.000 -0.215 0.000 1.239 191 I HN 0.319 nan 8.210 nan 0.000 0.439 192 P HA 0.020 nan 4.420 nan 0.000 0.272 192 P C -0.548 176.535 177.300 -0.362 0.000 1.254 192 P CA 0.098 63.002 63.100 -0.327 0.000 0.795 192 P CB 0.369 31.861 31.700 -0.348 0.000 1.022 193 D N -1.100 119.031 120.400 -0.448 0.000 2.519 193 D HA 0.016 4.656 4.640 0.000 0.000 0.238 193 D C -0.412 175.724 176.300 -0.272 0.000 1.192 193 D CA 0.093 53.917 54.000 -0.294 0.000 0.835 193 D CB -1.009 39.680 40.800 -0.185 0.000 0.975 193 D HN 0.370 nan 8.370 nan 0.000 0.490 194 H N -0.534 118.500 119.070 -0.059 0.000 2.467 194 H HA 0.245 4.802 4.556 0.001 0.000 0.331 194 H C -0.404 174.897 175.328 -0.045 0.000 1.120 194 H CA -1.081 54.946 56.048 -0.036 0.000 1.270 194 H CB 0.984 30.710 29.762 -0.059 0.000 1.466 194 H HN 0.005 nan 8.280 nan 0.000 0.504 195 F N 4.123 124.065 119.950 -0.013 0.000 2.543 195 F HA 0.211 4.738 4.527 0.000 0.000 0.375 195 F C -0.095 175.618 175.800 -0.145 0.000 1.075 195 F CA -0.446 57.493 58.000 -0.101 0.000 1.225 195 F CB 0.158 39.091 39.000 -0.111 0.000 1.099 195 F HN 0.313 nan 8.300 nan 0.000 0.561 196 V N 5.884 125.301 119.914 -0.829 0.000 2.769 196 V HA 0.876 4.996 4.120 0.000 0.000 0.312 196 V C -0.740 174.866 176.094 -0.814 0.000 1.061 196 V CA -0.633 61.261 62.300 -0.676 0.000 0.931 196 V CB 1.036 32.507 31.823 -0.587 0.000 1.010 196 V HN 0.831 nan 8.190 nan 0.000 0.433 197 V N -0.190 119.374 119.914 -0.584 0.000 3.102 197 V HA 1.143 5.263 4.120 0.000 0.000 0.312 197 V C 0.293 176.150 176.094 -0.395 0.000 1.135 197 V CA -0.092 61.909 62.300 -0.499 0.000 1.022 197 V CB 1.011 32.486 31.823 -0.580 0.000 1.056 197 V HN 2.624 nan 8.190 nan 0.000 0.436 198 G N -0.207 108.441 108.800 -0.254 0.000 2.423 198 G HA2 0.325 4.285 3.960 0.000 0.000 0.684 198 G HA3 0.325 4.285 3.960 0.000 0.000 0.684 198 G C -0.615 174.290 174.900 0.007 0.000 1.309 198 G CA 0.344 45.364 45.100 -0.134 0.000 0.950 198 G HN 2.434 nan 8.290 nan 0.000 0.587 199 Y N -0.332 119.910 120.300 -0.097 0.000 2.746 199 Y HA -0.429 4.121 4.550 0.000 0.000 0.475 199 Y C 2.786 178.663 175.900 -0.040 0.000 1.088 199 Y CA 4.828 62.895 58.100 -0.054 0.000 2.897 199 Y CB -1.503 36.947 38.460 -0.017 0.000 1.110 199 Y HN 2.110 nan 8.280 nan 0.000 0.609 200 S N 0.649 116.121 115.700 -0.381 0.000 2.517 200 S HA 0.305 4.775 4.470 0.000 0.000 0.214 200 S C 0.305 174.808 174.600 -0.162 0.000 0.991 200 S CA 0.268 58.221 58.200 -0.411 0.000 0.906 200 S CB -0.184 62.732 63.200 -0.473 0.000 0.789 200 S HN 0.337 nan 8.310 nan 0.000 0.513 201 L N 3.464 124.644 121.223 -0.072 0.000 2.500 201 L HA 0.304 4.644 4.340 0.000 0.000 0.272 201 L C 0.283 177.105 176.870 -0.081 0.000 1.149 201 L CA -0.152 54.631 54.840 -0.095 0.000 0.897 201 L CB -0.200 41.741 42.059 -0.196 0.000 1.178 201 L HN 0.175 nan 8.230 nan 0.000 0.473 202 D N 2.351 122.730 120.400 -0.034 0.000 2.425 202 D HA 0.178 4.819 4.640 0.000 0.000 0.247 202 D C 0.065 176.434 176.300 0.116 0.000 1.147 202 D CA 0.592 54.614 54.000 0.038 0.000 0.879 202 D CB 0.592 41.433 40.800 0.069 0.000 1.179 202 D HN 0.492 nan 8.370 nan 0.000 0.456 203 Y N 1.626 122.041 120.300 0.192 0.000 2.696 203 Y HA 0.316 4.867 4.550 0.000 0.000 0.255 203 Y C 0.897 177.033 175.900 0.395 0.000 1.103 203 Y CA -0.549 57.765 58.100 0.356 0.000 1.126 203 Y CB -1.059 37.661 38.460 0.434 0.000 1.197 203 Y HN 0.581 nan 8.280 nan 0.000 0.574 204 N N 0.465 119.332 118.700 0.278 0.000 2.754 204 N HA -0.190 4.550 4.740 0.000 0.000 0.248 204 N C 0.151 175.695 175.510 0.056 0.000 1.093 204 N CA 1.796 54.924 53.050 0.130 0.000 0.699 204 N CB -1.770 36.740 38.487 0.040 0.000 1.016 204 N HN 0.907 nan 8.380 nan 0.000 0.552 205 E N -1.936 118.302 120.200 0.062 0.000 2.791 205 E HA -0.265 4.085 4.350 0.000 0.000 0.271 205 E C 0.989 177.587 176.600 -0.003 0.000 1.044 205 E CA 1.088 57.502 56.400 0.023 0.000 0.814 205 E CB -1.681 28.020 29.700 0.001 0.000 1.400 205 E HN 0.659 nan 8.360 nan 0.000 0.423 206 I N -1.662 118.887 120.570 -0.034 0.000 2.584 206 I HA 0.138 4.308 4.170 0.000 0.000 0.255 206 I C 1.088 177.000 176.117 -0.343 0.000 1.145 206 I CA 1.017 62.199 61.300 -0.197 0.000 1.462 206 I CB 0.252 38.062 38.000 -0.317 0.000 1.102 206 I HN 0.341 nan 8.210 nan 0.000 0.433 207 F N 2.034 121.919 119.950 -0.109 0.000 2.986 207 F HA 0.269 4.797 4.527 0.000 0.000 0.297 207 F C 1.810 177.492 175.800 -0.195 0.000 1.210 207 F CA -0.462 57.303 58.000 -0.391 0.000 1.346 207 F CB -0.083 38.665 39.000 -0.420 0.000 1.007 207 F HN 0.012 nan 8.300 nan 0.000 0.512 208 R N -1.212 119.346 120.500 0.096 0.000 2.148 208 R HA -0.048 4.293 4.340 0.000 0.000 0.223 208 R C 0.062 176.444 176.300 0.136 0.000 1.088 208 R CA 1.349 57.503 56.100 0.090 0.000 0.985 208 R CB -0.245 30.095 30.300 0.068 0.000 0.880 208 R HN 0.116 nan 8.270 nan 0.000 0.451 209 D N 0.807 121.386 120.400 0.297 0.000 2.342 209 D HA 0.095 4.735 4.640 0.000 0.000 0.221 209 D C -0.552 175.944 176.300 0.327 0.000 1.101 209 D CA -0.062 54.127 54.000 0.316 0.000 0.837 209 D CB 0.345 41.362 40.800 0.362 0.000 0.938 209 D HN 0.073 nan 8.370 nan 0.000 0.508 210 L N 1.186 122.520 121.223 0.186 0.000 2.264 210 L HA 0.246 4.586 4.340 0.000 0.000 0.289 210 L C 0.592 177.449 176.870 -0.021 0.000 1.044 210 L CA 0.076 54.955 54.840 0.065 0.000 0.807 210 L CB 1.263 43.260 42.059 -0.104 0.000 1.192 210 L HN -0.268 nan 8.230 nan 0.000 0.425 211 D N 1.929 122.242 120.400 -0.146 0.000 2.301 211 D HA 0.057 4.697 4.640 0.000 0.000 0.206 211 D C 0.127 176.271 176.300 -0.260 0.000 0.979 211 D CA 0.754 54.627 54.000 -0.212 0.000 0.874 211 D CB 0.171 40.757 40.800 -0.357 0.000 0.968 211 D HN 0.506 nan 8.370 nan 0.000 0.510 212 H N -0.019 119.030 119.070 -0.035 0.000 2.472 212 H HA 0.197 4.753 4.556 0.000 0.000 0.335 212 H C 0.101 175.354 175.328 -0.125 0.000 1.136 212 H CA -0.749 55.224 56.048 -0.124 0.000 1.264 212 H CB 1.298 30.958 29.762 -0.170 0.000 1.486 212 H HN -0.029 nan 8.280 nan 0.000 0.517 213 C N 4.059 123.334 119.300 -0.042 0.000 2.555 213 C HA 0.355 4.816 4.460 0.000 0.000 0.385 213 C C 0.420 175.302 174.990 -0.180 0.000 1.296 213 C CA -0.280 58.643 59.018 -0.158 0.000 1.757 213 C CB -2.158 25.444 27.740 -0.230 0.000 2.445 213 C HN 0.693 nan 8.230 nan 0.000 0.571 214 C N 5.787 124.944 119.300 -0.237 0.000 2.848 214 C HA 0.608 5.068 4.460 0.000 0.000 0.317 214 C C -0.306 174.530 174.990 -0.257 0.000 1.260 214 C CA -0.802 58.091 59.018 -0.209 0.000 1.656 214 C CB 1.306 28.929 27.740 -0.195 0.000 2.174 214 C HN 0.834 nan 8.230 nan 0.000 0.479 215 L N 1.930 123.045 121.223 -0.179 0.000 2.312 215 L HA 0.571 4.911 4.340 0.000 0.000 0.281 215 L C -0.308 176.491 176.870 -0.118 0.000 1.070 215 L CA -0.377 54.374 54.840 -0.149 0.000 0.805 215 L CB 0.776 42.764 42.059 -0.119 0.000 1.174 215 L HN 0.440 nan 8.230 nan 0.000 0.434 216 V N 1.230 121.106 119.914 -0.063 0.000 2.509 216 V HA 0.245 4.365 4.120 0.000 0.000 0.284 216 V C 0.107 176.237 176.094 0.060 0.000 1.047 216 V CA -1.006 61.309 62.300 0.024 0.000 0.952 216 V CB 1.072 32.971 31.823 0.126 0.000 0.988 216 V HN 0.897 nan 8.190 nan 0.000 0.469 217 N N 2.146 120.903 118.700 0.095 0.000 2.379 217 N HA 0.150 4.890 4.740 0.000 0.000 0.260 217 N C 0.429 175.997 175.510 0.098 0.000 1.254 217 N CA -0.644 52.450 53.050 0.075 0.000 0.958 217 N CB 0.273 38.802 38.487 0.069 0.000 1.208 217 N HN 0.491 nan 8.380 nan 0.000 0.532 218 D N -0.676 119.765 120.400 0.067 0.000 2.190 218 D HA -0.172 4.468 4.640 0.000 0.000 0.200 218 D C 1.225 177.586 176.300 0.101 0.000 0.992 218 D CA 1.301 55.340 54.000 0.065 0.000 0.854 218 D CB -0.054 40.771 40.800 0.043 0.000 0.936 218 D HN 0.726 nan 8.370 nan 0.000 0.462 219 E N 0.075 120.357 120.200 0.136 0.000 2.072 219 E HA -0.034 4.316 4.350 0.000 0.000 0.190 219 E C 2.144 178.929 176.600 0.308 0.000 0.982 219 E CA 1.275 57.793 56.400 0.197 0.000 0.803 219 E CB -0.581 29.229 29.700 0.183 0.000 0.755 219 E HN 0.253 nan 8.360 nan 0.000 0.453 220 G N -0.159 108.860 108.800 0.366 0.000 2.408 220 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 220 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 220 G C 1.758 176.789 174.900 0.219 0.000 1.150 220 G CA 0.883 46.211 45.100 0.379 0.000 0.776 220 G HN 0.214 nan 8.290 nan 0.000 0.542 221 K N 0.502 120.998 120.400 0.160 0.000 2.147 221 K HA 0.003 4.324 4.320 0.000 0.000 0.205 221 K C 3.011 179.666 176.600 0.092 0.000 1.049 221 K CA 1.930 58.263 56.287 0.076 0.000 0.936 221 K CB -0.465 32.040 32.500 0.008 0.000 0.722 221 K HN 0.558 nan 8.250 nan 0.000 0.446 222 K N 0.216 120.675 120.400 0.098 0.000 2.217 222 K HA 0.044 4.365 4.320 0.000 0.000 0.202 222 K C 2.341 178.982 176.600 0.068 0.000 1.051 222 K CA 1.679 58.014 56.287 0.080 0.000 0.952 222 K CB -1.035 31.513 32.500 0.080 0.000 0.736 222 K HN 0.583 nan 8.250 nan 0.000 0.453 223 K N -0.421 120.018 120.400 0.065 0.000 2.366 223 K HA 0.065 4.385 4.320 0.000 0.000 0.198 223 K C 1.913 178.503 176.600 -0.017 0.000 1.044 223 K CA 1.100 57.371 56.287 -0.026 0.000 0.973 223 K CB -0.856 31.518 32.500 -0.211 0.000 0.767 223 K HN 0.680 nan 8.250 nan 0.000 0.475 224 Y N 1.512 121.775 120.300 -0.062 0.000 2.263 224 Y HA 0.138 4.688 4.550 0.000 0.000 0.292 224 Y C 0.501 176.369 175.900 -0.054 0.000 1.130 224 Y CA 0.745 58.813 58.100 -0.054 0.000 1.179 224 Y CB 0.265 38.700 38.460 -0.042 0.000 0.998 224 Y HN 0.112 nan 8.280 nan 0.000 0.532 225 K N 1.684 122.064 120.400 -0.033 0.000 2.412 225 K HA 0.309 4.630 4.320 0.000 0.000 0.281 225 K C -0.010 176.504 176.600 -0.143 0.000 1.027 225 K CA 0.119 56.350 56.287 -0.094 0.000 0.989 225 K CB 0.735 33.233 32.500 -0.003 0.000 0.935 225 K HN 0.283 nan 8.250 nan 0.000 0.475 226 A N 0.000 122.718 122.820 -0.171 0.000 2.254 226 A HA 0.000 4.320 4.320 0.000 0.000 0.244 226 A CA 0.000 51.925 52.037 -0.187 0.000 0.836 226 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486