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 2j4e_1_A DATA FIRST_RESID 2 DATA SEQUENCE AASLVGKKIV FVTGNAKKLE EVVQILGDKF PCTLVAQKID LPEYQGEPDE DATA SEQUENCE ISIQKCQEAV RQVQGPVLVE DTCLCFNALG GLPGPYIKWF LEKLKPEGLH DATA SEQUENCE QLLAGFEDKS AYALCTFALS TXXXXXPVRL FRGRTSGRIV APRGCQDFGW DATA SEQUENCE DPCFQPDGYE QTYAEMPKAE KNAVSHRFRA LLELQEYFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.620 177.584 0.060 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 18.853 19.000 -0.245 0.000 0.831 3 A N 1.086 123.913 122.820 0.012 0.000 2.014 3 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 3 A C 2.313 179.924 177.584 0.046 0.000 1.163 3 A CA 2.485 54.535 52.037 0.022 0.000 0.652 3 A CB -0.895 18.101 19.000 -0.008 0.000 0.808 3 A HN 1.512 nan 8.150 nan 0.000 0.449 4 S N 0.356 116.094 115.700 0.063 0.000 2.383 4 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 4 S C 1.604 176.242 174.600 0.064 0.000 1.030 4 S CA 1.495 59.731 58.200 0.059 0.000 1.002 4 S CB -0.692 62.550 63.200 0.069 0.000 0.829 4 S HN 0.437 nan 8.310 nan 0.000 0.467 5 L N 1.668 122.960 121.223 0.116 0.000 2.610 5 L HA 0.263 4.603 4.340 -0.000 0.000 0.232 5 L C 1.100 177.946 176.870 -0.040 0.000 1.149 5 L CA -0.238 54.657 54.840 0.092 0.000 0.872 5 L CB -0.306 41.896 42.059 0.238 0.000 0.992 5 L HN 0.229 nan 8.230 nan 0.000 0.447 6 V N 1.291 121.181 119.914 -0.040 0.000 2.694 6 V HA 0.084 4.204 4.120 -0.000 0.000 0.306 6 V C 1.521 177.528 176.094 -0.145 0.000 1.054 6 V CA 1.018 63.239 62.300 -0.132 0.000 1.161 6 V CB 0.600 32.378 31.823 -0.075 0.000 0.916 6 V HN 0.668 nan 8.190 nan 0.000 0.490 7 G N 4.539 113.213 108.800 -0.211 0.000 2.200 7 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.267 7 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.267 7 G C 0.429 175.254 174.900 -0.124 0.000 0.993 7 G CA 0.868 45.870 45.100 -0.164 0.000 0.701 7 G HN 0.718 nan 8.290 nan 0.000 0.524 8 K N -0.295 120.030 120.400 -0.127 0.000 2.127 8 K HA 0.431 4.751 4.320 -0.000 0.000 0.240 8 K C 0.432 176.996 176.600 -0.060 0.000 1.024 8 K CA -0.651 55.595 56.287 -0.069 0.000 0.918 8 K CB 0.833 33.312 32.500 -0.036 0.000 1.108 8 K HN 0.190 nan 8.250 nan 0.000 0.485 9 K N 1.450 121.839 120.400 -0.017 0.000 2.183 9 K HA 0.355 4.675 4.320 -0.000 0.000 0.274 9 K C -0.674 175.950 176.600 0.040 0.000 1.009 9 K CA -0.302 55.990 56.287 0.009 0.000 0.888 9 K CB 0.555 33.065 32.500 0.017 0.000 1.078 9 K HN 0.407 nan 8.250 nan 0.000 0.459 10 I N 4.573 125.184 120.570 0.069 0.000 2.439 10 I HA 0.147 4.317 4.170 -0.000 0.000 0.283 10 I C -0.561 175.647 176.117 0.152 0.000 1.023 10 I CA -1.134 60.237 61.300 0.118 0.000 1.100 10 I CB 1.979 40.069 38.000 0.150 0.000 1.238 10 I HN 0.252 nan 8.210 nan 0.000 0.445 11 V N 6.726 126.727 119.914 0.145 0.000 2.397 11 V HA 0.024 4.144 4.120 -0.000 0.000 0.262 11 V C -0.102 176.130 176.094 0.229 0.000 1.047 11 V CA -0.034 62.356 62.300 0.151 0.000 1.003 11 V CB 0.109 31.991 31.823 0.098 0.000 1.037 11 V HN 0.397 nan 8.190 nan 0.000 0.480 12 F N 6.510 126.506 119.950 0.077 0.000 2.404 12 F HA 0.512 5.039 4.527 0.000 0.000 0.358 12 F C -0.034 175.805 175.800 0.065 0.000 1.120 12 F CA -0.758 57.296 58.000 0.090 0.000 1.144 12 F CB 1.318 40.375 39.000 0.094 0.000 1.133 12 F HN 0.267 nan 8.300 nan 0.000 0.495 13 V N 7.136 126.880 119.914 -0.284 0.000 2.328 13 V HA 0.636 4.756 4.120 -0.000 0.000 0.278 13 V C -0.667 175.136 176.094 -0.486 0.000 1.021 13 V CA 0.241 62.361 62.300 -0.300 0.000 0.838 13 V CB 1.169 32.928 31.823 -0.106 0.000 0.999 13 V HN 0.953 nan 8.190 nan 0.000 0.447 14 T N 3.459 117.735 114.554 -0.463 0.000 3.393 14 T HA 0.394 4.744 4.350 -0.000 0.000 0.359 14 T C 0.818 175.382 174.700 -0.227 0.000 1.380 14 T CA 0.187 62.057 62.100 -0.383 0.000 1.132 14 T CB 1.247 69.775 68.868 -0.566 0.000 1.284 14 T HN 0.706 nan 8.240 nan 0.000 0.477 15 G N 2.879 111.592 108.800 -0.144 0.000 2.511 15 G HA2 0.034 3.993 3.960 -0.000 0.000 0.217 15 G HA3 0.034 3.993 3.960 -0.000 0.000 0.217 15 G C 0.720 175.570 174.900 -0.083 0.000 1.133 15 G CA -0.102 44.941 45.100 -0.095 0.000 0.792 15 G HN 0.682 nan 8.290 nan 0.000 0.539 16 N N 1.205 119.854 118.700 -0.085 0.000 2.399 16 N HA 0.309 5.049 4.740 -0.000 0.000 0.259 16 N C 1.372 176.832 175.510 -0.083 0.000 1.160 16 N CA 0.362 53.374 53.050 -0.063 0.000 0.946 16 N CB 1.401 39.877 38.487 -0.019 0.000 1.156 16 N HN 0.063 nan 8.380 nan 0.000 0.489 17 A N 5.201 127.961 122.820 -0.101 0.000 1.930 17 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 17 A C 2.021 179.493 177.584 -0.187 0.000 1.175 17 A CA 1.024 52.994 52.037 -0.111 0.000 0.627 17 A CB -0.058 18.884 19.000 -0.097 0.000 0.815 17 A HN 0.555 nan 8.150 nan 0.000 0.443 18 K N 0.477 120.674 120.400 -0.338 0.000 2.097 18 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 18 K C 2.014 178.228 176.600 -0.643 0.000 1.050 18 K CA 1.820 57.710 56.287 -0.662 0.000 0.938 18 K CB -0.346 31.375 32.500 -1.297 0.000 0.718 18 K HN 0.811 nan 8.250 nan 0.000 0.442 19 K N 0.845 121.012 120.400 -0.389 0.000 2.062 19 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 19 K C 2.182 178.814 176.600 0.054 0.000 1.051 19 K CA 0.763 57.016 56.287 -0.058 0.000 0.941 19 K CB -0.420 32.175 32.500 0.158 0.000 0.719 19 K HN -0.066 nan 8.250 nan 0.000 0.440 20 L N 2.244 123.520 121.223 0.089 0.000 1.989 20 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 20 L C 2.435 179.338 176.870 0.055 0.000 1.071 20 L CA 2.100 57.059 54.840 0.198 0.000 0.749 20 L CB -0.721 41.434 42.059 0.161 0.000 0.890 20 L HN 0.464 nan 8.230 nan 0.000 0.431 21 E N -0.677 119.500 120.200 -0.039 0.000 2.097 21 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 21 E C 2.028 178.584 176.600 -0.073 0.000 1.000 21 E CA 1.759 58.117 56.400 -0.071 0.000 0.804 21 E CB -0.112 29.514 29.700 -0.124 0.000 0.740 21 E HN 0.685 nan 8.360 nan 0.000 0.454 22 E N -0.297 119.851 120.200 -0.086 0.000 2.047 22 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 22 E C 2.233 178.805 176.600 -0.046 0.000 0.987 22 E CA 1.201 57.564 56.400 -0.062 0.000 0.799 22 E CB 0.128 29.804 29.700 -0.040 0.000 0.752 22 E HN 0.162 nan 8.360 nan 0.000 0.449 23 V N 1.071 120.971 119.914 -0.024 0.000 2.343 23 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 23 V C 2.395 178.398 176.094 -0.152 0.000 1.051 23 V CA 1.243 63.491 62.300 -0.087 0.000 1.036 23 V CB -0.380 31.385 31.823 -0.096 0.000 0.654 23 V HN 0.126 nan 8.190 nan 0.000 0.451 24 V N -0.501 119.354 119.914 -0.099 0.000 2.332 24 V HA -0.371 3.749 4.120 -0.000 0.000 0.248 24 V C 2.402 178.444 176.094 -0.086 0.000 1.055 24 V CA 2.543 64.788 62.300 -0.092 0.000 1.038 24 V CB -0.575 31.221 31.823 -0.044 0.000 0.651 24 V HN 0.592 nan 8.190 nan 0.000 0.450 25 Q N -0.682 119.075 119.800 -0.071 0.000 2.083 25 Q HA -0.048 4.292 4.340 -0.000 0.000 0.198 25 Q C 2.043 178.009 176.000 -0.057 0.000 0.969 25 Q CA 1.312 57.081 55.803 -0.058 0.000 0.838 25 Q CB -0.073 28.634 28.738 -0.053 0.000 0.900 25 Q HN 0.607 nan 8.270 nan 0.000 0.436 26 I N 1.412 121.944 120.570 -0.063 0.000 3.241 26 I HA -0.145 4.025 4.170 -0.000 0.000 0.280 26 I C -0.167 175.909 176.117 -0.070 0.000 1.320 26 I CA 0.100 61.378 61.300 -0.036 0.000 1.413 26 I CB -0.208 37.780 38.000 -0.020 0.000 1.060 26 I HN 0.180 nan 8.210 nan 0.000 0.500 27 L N -2.574 118.582 121.223 -0.112 0.000 2.485 27 L HA 1.041 5.381 4.340 -0.000 0.000 0.245 27 L C -0.245 176.582 176.870 -0.072 0.000 1.137 27 L CA -0.670 54.100 54.840 -0.117 0.000 0.954 27 L CB 0.641 42.547 42.059 -0.254 0.000 1.560 27 L HN -0.173 nan 8.230 nan 0.000 0.403 28 G N -1.839 106.941 108.800 -0.033 0.000 2.348 28 G HA2 0.367 4.327 3.960 -0.000 0.000 0.296 28 G HA3 0.367 4.327 3.960 -0.000 0.000 0.296 28 G C -1.918 173.005 174.900 0.037 0.000 1.258 28 G CA -0.679 44.420 45.100 -0.003 0.000 0.868 28 G HN 0.644 nan 8.290 nan 0.000 0.488 29 D N 1.231 121.646 120.400 0.024 0.000 2.570 29 D HA 0.257 4.897 4.640 -0.000 0.000 0.243 29 D C 0.258 176.571 176.300 0.021 0.000 1.171 29 D CA 0.773 54.784 54.000 0.019 0.000 0.879 29 D CB 0.530 41.331 40.800 0.002 0.000 1.143 29 D HN 0.408 nan 8.370 nan 0.000 0.511 30 K N 2.414 122.832 120.400 0.031 0.000 2.961 30 K HA 0.160 4.480 4.320 -0.000 0.000 0.187 30 K C -0.477 176.151 176.600 0.046 0.000 1.110 30 K CA -0.769 55.529 56.287 0.018 0.000 0.968 30 K CB 0.432 32.930 32.500 -0.002 0.000 1.287 30 K HN 0.236 nan 8.250 nan 0.000 0.578 31 F N 2.680 122.572 119.950 -0.097 0.000 2.444 31 F HA 0.230 4.757 4.527 -0.000 0.000 0.360 31 F C -1.427 174.264 175.800 -0.183 0.000 1.106 31 F CA -2.431 55.484 58.000 -0.142 0.000 1.170 31 F CB 0.850 39.756 39.000 -0.157 0.000 1.113 31 F HN 0.157 nan 8.300 nan 0.000 0.521 32 P HA -0.183 nan 4.420 nan 0.000 0.216 32 P C 0.314 177.209 177.300 -0.676 0.000 1.157 32 P CA 1.350 64.063 63.100 -0.645 0.000 0.880 32 P CB -0.085 31.218 31.700 -0.662 0.000 0.791 33 C N -1.779 116.875 119.300 -1.077 0.000 2.480 33 C HA 0.436 4.896 4.460 -0.000 0.000 0.344 33 C C 0.718 175.531 174.990 -0.295 0.000 1.380 33 C CA -0.214 58.437 59.018 -0.612 0.000 2.386 33 C CB 0.126 27.513 27.740 -0.589 0.000 2.210 33 C HN 0.143 nan 8.230 nan 0.000 0.640 34 T N 1.487 115.976 114.554 -0.109 0.000 2.824 34 T HA 0.548 4.898 4.350 -0.000 0.000 0.282 34 T C -0.590 174.150 174.700 0.067 0.000 0.993 34 T CA -0.210 61.893 62.100 0.005 0.000 0.967 34 T CB 0.733 69.594 68.868 -0.011 0.000 0.960 34 T HN 0.362 nan 8.240 nan 0.000 0.441 35 L N 2.645 123.930 121.223 0.103 0.000 2.343 35 L HA 0.783 5.123 4.340 -0.000 0.000 0.275 35 L C -0.679 176.254 176.870 0.104 0.000 1.056 35 L CA -1.008 53.900 54.840 0.114 0.000 0.804 35 L CB 1.553 43.657 42.059 0.075 0.000 1.203 35 L HN 0.329 nan 8.230 nan 0.000 0.440 36 V N 1.791 121.787 119.914 0.136 0.000 2.524 36 V HA 0.448 4.567 4.120 -0.000 0.000 0.297 36 V C -0.052 176.130 176.094 0.148 0.000 1.035 36 V CA -0.731 61.637 62.300 0.114 0.000 0.867 36 V CB 1.731 33.602 31.823 0.079 0.000 1.004 36 V HN 0.834 nan 8.190 nan 0.000 0.426 37 A N 4.277 127.175 122.820 0.131 0.000 2.354 37 A HA 0.624 4.944 4.320 -0.000 0.000 0.281 37 A C -0.134 177.469 177.584 0.032 0.000 1.174 37 A CA -0.124 51.975 52.037 0.104 0.000 0.828 37 A CB 0.487 19.547 19.000 0.100 0.000 1.099 37 A HN 0.820 nan 8.150 nan 0.000 0.516 38 Q N 2.307 122.103 119.800 -0.008 0.000 2.320 38 Q HA 0.362 4.702 4.340 -0.000 0.000 0.268 38 Q C -0.749 175.214 176.000 -0.063 0.000 1.023 38 Q CA -0.775 55.015 55.803 -0.022 0.000 0.744 38 Q CB 0.988 29.723 28.738 -0.005 0.000 1.246 38 Q HN 0.735 nan 8.270 nan 0.000 0.462 39 K N 4.253 124.619 120.400 -0.056 0.000 2.378 39 K HA 0.373 4.693 4.320 -0.000 0.000 0.288 39 K C -1.027 175.539 176.600 -0.056 0.000 1.057 39 K CA 0.228 56.472 56.287 -0.071 0.000 0.971 39 K CB 0.500 32.966 32.500 -0.056 0.000 0.975 39 K HN 0.435 nan 8.250 nan 0.000 0.475 40 I N 2.482 123.011 120.570 -0.068 0.000 2.534 40 I HA 0.109 4.279 4.170 -0.000 0.000 0.288 40 I C -0.973 175.114 176.117 -0.049 0.000 1.077 40 I CA -1.064 60.208 61.300 -0.046 0.000 1.051 40 I CB 2.107 40.084 38.000 -0.037 0.000 1.234 40 I HN 0.697 nan 8.210 nan 0.000 0.425 41 D N 7.515 127.897 120.400 -0.030 0.000 2.470 41 D HA 0.261 4.901 4.640 -0.000 0.000 0.226 41 D C -0.371 175.921 176.300 -0.013 0.000 1.196 41 D CA 0.119 54.106 54.000 -0.022 0.000 0.979 41 D CB 0.214 41.011 40.800 -0.006 0.000 1.059 41 D HN 0.310 nan 8.370 nan 0.000 0.515 42 L N 4.490 125.700 121.223 -0.021 0.000 2.371 42 L HA 0.347 4.687 4.340 -0.000 0.000 0.272 42 L C -1.729 175.140 176.870 -0.001 0.000 1.124 42 L CA -1.627 53.205 54.840 -0.013 0.000 0.816 42 L CB 0.960 43.009 42.059 -0.018 0.000 1.129 42 L HN 0.252 nan 8.230 nan 0.000 0.448 43 P HA 0.317 nan 4.420 nan 0.000 0.297 43 P C -1.158 176.106 177.300 -0.061 0.000 1.331 43 P CA -0.562 62.523 63.100 -0.025 0.000 0.803 43 P CB 1.124 32.783 31.700 -0.068 0.000 0.929 44 E N 2.072 122.273 120.200 0.001 0.000 2.248 44 E HA 0.339 4.689 4.350 -0.000 0.000 0.272 44 E C -0.527 176.071 176.600 -0.003 0.000 1.008 44 E CA -0.504 55.914 56.400 0.030 0.000 0.856 44 E CB 0.708 30.465 29.700 0.095 0.000 1.120 44 E HN 0.364 nan 8.360 nan 0.000 0.397 45 Y N 0.958 121.308 120.300 0.083 0.000 2.334 45 Y HA 0.117 4.667 4.550 -0.000 0.000 0.325 45 Y C 0.615 176.589 175.900 0.125 0.000 1.308 45 Y CA -0.248 57.904 58.100 0.086 0.000 1.389 45 Y CB 0.846 39.339 38.460 0.056 0.000 1.328 45 Y HN 0.368 nan 8.280 nan 0.000 0.532 46 Q N 0.442 120.461 119.800 0.365 0.000 2.299 46 Q HA 0.502 4.841 4.340 -0.000 0.000 0.246 46 Q C 0.253 176.399 176.000 0.242 0.000 0.935 46 Q CA 0.384 56.398 55.803 0.351 0.000 0.887 46 Q CB 1.338 30.252 28.738 0.293 0.000 1.223 46 Q HN 0.938 nan 8.270 nan 0.000 0.439 47 G N 1.343 110.274 108.800 0.218 0.000 2.286 47 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.118 47 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.118 47 G C -1.345 173.581 174.900 0.043 0.000 1.267 47 G CA -0.819 44.352 45.100 0.119 0.000 1.171 47 G HN 0.475 nan 8.290 nan 0.000 0.465 48 E N 1.415 121.625 120.200 0.016 0.000 2.242 48 E HA 0.422 4.772 4.350 -0.000 0.000 0.275 48 E C -1.777 174.808 176.600 -0.024 0.000 1.002 48 E CA -1.570 54.825 56.400 -0.008 0.000 0.841 48 E CB 2.051 31.751 29.700 0.000 0.000 1.109 48 E HN 0.077 nan 8.360 nan 0.000 0.394 49 P HA -0.144 nan 4.420 nan 0.000 0.216 49 P C 0.621 177.911 177.300 -0.017 0.000 1.150 49 P CA 1.108 64.186 63.100 -0.037 0.000 0.837 49 P CB 0.391 32.074 31.700 -0.028 0.000 0.786 50 D N -0.109 120.283 120.400 -0.013 0.000 2.088 50 D HA -0.178 4.462 4.640 -0.000 0.000 0.191 50 D C 1.932 178.223 176.300 -0.015 0.000 0.992 50 D CA 1.269 55.259 54.000 -0.017 0.000 0.831 50 D CB -0.689 40.099 40.800 -0.021 0.000 0.973 50 D HN 0.281 nan 8.370 nan 0.000 0.447 51 E N 0.193 120.384 120.200 -0.015 0.000 2.070 51 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 51 E C 2.422 179.026 176.600 0.007 0.000 1.004 51 E CA 0.731 57.120 56.400 -0.017 0.000 0.805 51 E CB -0.165 29.520 29.700 -0.026 0.000 0.744 51 E HN 0.317 nan 8.360 nan 0.000 0.451 52 I N 0.883 121.470 120.570 0.027 0.000 2.099 52 I HA -0.317 3.853 4.170 -0.000 0.000 0.239 52 I C 2.511 178.664 176.117 0.059 0.000 1.066 52 I CA 1.092 62.434 61.300 0.071 0.000 1.324 52 I CB -0.316 37.709 38.000 0.041 0.000 1.037 52 I HN 0.025 nan 8.210 nan 0.000 0.401 53 S N 0.776 116.491 115.700 0.024 0.000 2.370 53 S HA -0.162 4.308 4.470 -0.000 0.000 0.226 53 S C 2.005 176.621 174.600 0.027 0.000 1.033 53 S CA 1.403 59.614 58.200 0.019 0.000 1.011 53 S CB -0.394 62.807 63.200 0.003 0.000 0.852 53 S HN 0.311 nan 8.310 nan 0.000 0.457 54 I N 1.462 122.041 120.570 0.014 0.000 2.163 54 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 54 I C 2.728 178.865 176.117 0.033 0.000 1.085 54 I CA 1.171 62.477 61.300 0.010 0.000 1.347 54 I CB -0.304 37.689 38.000 -0.011 0.000 1.044 54 I HN 0.290 nan 8.210 nan 0.000 0.408 55 Q N 0.431 120.263 119.800 0.053 0.000 2.123 55 Q HA -0.203 4.137 4.340 -0.000 0.000 0.199 55 Q C 2.180 178.253 176.000 0.123 0.000 0.966 55 Q CA 1.134 56.996 55.803 0.100 0.000 0.845 55 Q CB -0.258 28.572 28.738 0.154 0.000 0.907 55 Q HN 0.477 nan 8.270 nan 0.000 0.439 56 K N 0.361 120.825 120.400 0.106 0.000 2.097 56 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 56 K C 2.260 178.897 176.600 0.061 0.000 1.049 56 K CA 1.356 57.689 56.287 0.077 0.000 0.933 56 K CB -0.221 32.310 32.500 0.052 0.000 0.717 56 K HN 0.221 nan 8.250 nan 0.000 0.442 57 C N 1.265 120.602 119.300 0.062 0.000 2.453 57 C HA -0.041 4.419 4.460 -0.000 0.000 0.277 57 C C 2.538 177.566 174.990 0.063 0.000 1.262 57 C CA 0.982 60.039 59.018 0.067 0.000 1.718 57 C CB -0.728 27.053 27.740 0.068 0.000 2.031 57 C HN 0.539 nan 8.230 nan 0.000 0.480 58 Q N -0.003 119.832 119.800 0.060 0.000 2.234 58 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 58 Q C 2.036 178.072 176.000 0.060 0.000 0.980 58 Q CA 1.965 57.802 55.803 0.056 0.000 0.869 58 Q CB -0.168 28.601 28.738 0.053 0.000 0.912 58 Q HN 0.740 nan 8.270 nan 0.000 0.436 59 E N 0.601 120.841 120.200 0.066 0.000 2.072 59 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 59 E C 1.766 178.391 176.600 0.041 0.000 0.982 59 E CA 1.242 57.676 56.400 0.056 0.000 0.803 59 E CB -0.182 29.551 29.700 0.054 0.000 0.755 59 E HN 0.306 nan 8.360 nan 0.000 0.453 60 A N 0.209 123.054 122.820 0.041 0.000 1.902 60 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 60 A C 2.489 180.099 177.584 0.043 0.000 1.181 60 A CA 1.591 53.650 52.037 0.037 0.000 0.623 60 A CB -0.869 18.156 19.000 0.042 0.000 0.818 60 A HN 0.203 nan 8.150 nan 0.000 0.443 61 V N 0.158 120.103 119.914 0.051 0.000 2.282 61 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 61 V C 2.665 178.784 176.094 0.041 0.000 1.057 61 V CA 2.430 64.761 62.300 0.051 0.000 1.032 61 V CB -0.801 31.053 31.823 0.052 0.000 0.645 61 V HN 0.559 nan 8.190 nan 0.000 0.447 62 R N -0.593 119.930 120.500 0.038 0.000 2.096 62 R HA -0.177 4.162 4.340 -0.000 0.000 0.235 62 R C 2.311 178.627 176.300 0.028 0.000 1.127 62 R CA 1.569 57.689 56.100 0.033 0.000 0.968 62 R CB -0.235 30.085 30.300 0.033 0.000 0.861 62 R HN 0.637 nan 8.270 nan 0.000 0.440 63 Q N -0.542 119.274 119.800 0.026 0.000 2.250 63 Q HA 0.013 4.353 4.340 -0.000 0.000 0.200 63 Q C 1.985 177.998 176.000 0.022 0.000 0.941 63 Q CA 0.815 56.630 55.803 0.021 0.000 0.872 63 Q CB 0.571 29.318 28.738 0.015 0.000 0.965 63 Q HN 0.148 nan 8.270 nan 0.000 0.480 64 V N -0.158 119.773 119.914 0.028 0.000 2.581 64 V HA -0.088 4.032 4.120 -0.000 0.000 0.240 64 V C 0.924 177.039 176.094 0.035 0.000 1.054 64 V CA 1.185 63.504 62.300 0.032 0.000 1.076 64 V CB -0.069 31.778 31.823 0.040 0.000 0.748 64 V HN 0.356 nan 8.190 nan 0.000 0.474 65 Q N -1.142 118.681 119.800 0.039 0.000 2.963 65 Q HA -0.214 4.126 4.340 -0.000 0.000 0.171 65 Q C 1.152 177.178 176.000 0.043 0.000 1.703 65 Q CA 1.152 56.978 55.803 0.038 0.000 1.023 65 Q CB -1.891 26.866 28.738 0.031 0.000 0.933 65 Q HN 0.697 nan 8.270 nan 0.000 0.964 66 G N 1.259 110.086 108.800 0.045 0.000 2.583 66 G HA2 0.393 4.353 3.960 -0.000 0.000 0.275 66 G HA3 0.393 4.353 3.960 -0.000 0.000 0.275 66 G C -2.452 172.487 174.900 0.065 0.000 1.342 66 G CA -0.573 44.557 45.100 0.050 0.000 1.030 66 G HN 0.013 nan 8.290 nan 0.000 0.520 67 P HA 0.293 nan 4.420 nan 0.000 0.268 67 P C -0.560 176.810 177.300 0.116 0.000 1.204 67 P CA -0.080 63.077 63.100 0.096 0.000 0.768 67 P CB 1.347 33.102 31.700 0.092 0.000 0.842 68 V N 4.903 124.900 119.914 0.139 0.000 2.971 68 V HA 0.678 4.798 4.120 -0.000 0.000 0.309 68 V C -1.640 174.582 176.094 0.213 0.000 1.130 68 V CA -0.934 61.461 62.300 0.158 0.000 0.964 68 V CB 2.259 34.153 31.823 0.119 0.000 1.029 68 V HN 0.322 nan 8.190 nan 0.000 0.427 69 L N 6.479 127.870 121.223 0.280 0.000 2.436 69 L HA 0.905 5.244 4.340 -0.000 0.000 0.268 69 L C -0.643 176.485 176.870 0.430 0.000 0.974 69 L CA -0.150 54.921 54.840 0.385 0.000 0.826 69 L CB 2.040 44.373 42.059 0.456 0.000 1.291 69 L HN 0.769 nan 8.230 nan 0.000 0.406 70 V N 1.352 121.472 119.914 0.344 0.000 3.164 70 V HA 1.045 5.165 4.120 -0.000 0.000 0.313 70 V C -1.097 175.120 176.094 0.205 0.000 1.188 70 V CA -0.447 61.983 62.300 0.217 0.000 1.058 70 V CB 1.932 33.803 31.823 0.080 0.000 1.110 70 V HN 0.985 nan 8.190 nan 0.000 0.453 71 E N -0.614 119.588 120.200 0.003 0.000 2.390 71 E HA 0.666 5.016 4.350 -0.000 0.000 0.280 71 E C -2.120 174.377 176.600 -0.172 0.000 0.992 71 E CA -0.541 55.706 56.400 -0.256 0.000 0.790 71 E CB 2.039 31.219 29.700 -0.867 0.000 1.248 71 E HN 0.707 nan 8.360 nan 0.000 0.447 72 D N 0.451 120.752 120.400 -0.165 0.000 2.738 72 D HA 0.581 5.221 4.640 -0.000 0.000 0.237 72 D C -1.304 174.966 176.300 -0.050 0.000 1.123 72 D CA -0.418 53.531 54.000 -0.084 0.000 0.856 72 D CB 2.293 43.058 40.800 -0.058 0.000 1.552 72 D HN 0.441 nan 8.370 nan 0.000 0.480 73 T N 1.130 115.683 114.554 -0.001 0.000 2.829 73 T HA 0.551 4.901 4.350 -0.000 0.000 0.280 73 T C -0.814 173.882 174.700 -0.007 0.000 0.999 73 T CA -0.395 61.746 62.100 0.068 0.000 0.983 73 T CB 0.747 69.737 68.868 0.205 0.000 0.968 73 T HN 0.374 nan 8.240 nan 0.000 0.446 74 C N 3.296 122.547 119.300 -0.081 0.000 2.408 74 C HA 0.674 5.134 4.460 -0.000 0.000 0.321 74 C C -0.402 174.329 174.990 -0.433 0.000 1.245 74 C CA -0.905 57.980 59.018 -0.222 0.000 1.523 74 C CB 0.636 28.258 27.740 -0.197 0.000 2.178 74 C HN 0.793 nan 8.230 nan 0.000 0.488 75 L N 3.492 124.345 121.223 -0.617 0.000 2.280 75 L HA 0.586 4.926 4.340 -0.000 0.000 0.287 75 L C -0.682 175.795 176.870 -0.655 0.000 1.023 75 L CA 0.234 54.545 54.840 -0.882 0.000 0.819 75 L CB 0.338 41.645 42.059 -1.253 0.000 1.212 75 L HN 0.844 nan 8.230 nan 0.000 0.420 76 C N 5.504 124.404 119.300 -0.666 0.000 2.301 76 C HA 0.539 4.999 4.460 -0.000 0.000 0.323 76 C C -0.495 174.301 174.990 -0.324 0.000 1.265 76 C CA -1.066 57.532 59.018 -0.701 0.000 1.503 76 C CB 0.027 26.949 27.740 -1.364 0.000 2.195 76 C HN 0.468 nan 8.230 nan 0.000 0.477 77 F N 2.648 122.333 119.950 -0.442 0.000 2.411 77 F HA 0.276 4.803 4.527 0.000 0.000 0.355 77 F C 1.299 176.961 175.800 -0.231 0.000 1.117 77 F CA -1.028 56.789 58.000 -0.304 0.000 1.139 77 F CB 0.087 38.907 39.000 -0.299 0.000 1.120 77 F HN 0.642 nan 8.300 nan 0.000 0.493 78 N N 1.937 120.659 118.700 0.036 0.000 2.223 78 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 78 N C 1.930 177.421 175.510 -0.031 0.000 1.016 78 N CA 1.044 54.117 53.050 0.039 0.000 0.863 78 N CB 0.085 38.616 38.487 0.073 0.000 0.983 78 N HN 0.684 nan 8.380 nan 0.000 0.429 79 A N 1.008 123.765 122.820 -0.105 0.000 1.978 79 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 79 A C 1.469 178.831 177.584 -0.370 0.000 1.170 79 A CA 1.085 52.959 52.037 -0.272 0.000 0.636 79 A CB -0.349 18.344 19.000 -0.512 0.000 0.810 79 A HN 0.236 nan 8.150 nan 0.000 0.448 80 L N -0.823 120.239 121.223 -0.268 0.000 3.034 80 L HA 0.318 4.658 4.340 -0.000 0.000 0.245 80 L C 1.230 178.020 176.870 -0.133 0.000 1.295 80 L CA 0.130 54.827 54.840 -0.239 0.000 1.068 80 L CB -0.558 41.334 42.059 -0.279 0.000 1.426 80 L HN 0.489 nan 8.230 nan 0.000 0.531 81 G N 0.605 109.362 108.800 -0.073 0.000 2.321 81 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.287 81 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.287 81 G C 1.046 175.932 174.900 -0.023 0.000 1.018 81 G CA 0.639 45.726 45.100 -0.023 0.000 0.855 81 G HN 0.814 nan 8.290 nan 0.000 0.507 82 G N -2.194 106.571 108.800 -0.058 0.000 2.176 82 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.253 82 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.253 82 G C 0.511 175.264 174.900 -0.244 0.000 0.979 82 G CA 0.538 45.563 45.100 -0.125 0.000 0.641 82 G HN 1.247 nan 8.290 nan 0.000 0.530 83 L N 0.803 121.878 121.223 -0.247 0.000 2.456 83 L HA 0.335 4.675 4.340 -0.000 0.000 0.257 83 L C -0.293 176.156 176.870 -0.701 0.000 1.162 83 L CA -1.765 52.862 54.840 -0.354 0.000 0.808 83 L CB 0.731 42.639 42.059 -0.252 0.000 1.136 83 L HN -0.115 nan 8.230 nan 0.000 0.466 84 P HA -0.123 nan 4.420 nan 0.000 0.222 84 P C 1.010 178.085 177.300 -0.375 0.000 1.147 84 P CA 1.421 64.055 63.100 -0.777 0.000 0.790 84 P CB 0.251 31.210 31.700 -1.235 0.000 0.780 85 G N 1.330 109.847 108.800 -0.472 0.000 2.634 85 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.318 85 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.318 85 G C -1.430 173.264 174.900 -0.343 0.000 1.207 85 G CA 1.050 45.925 45.100 -0.374 0.000 0.987 85 G HN 0.230 nan 8.290 nan 0.000 0.547 86 P HA 0.100 nan 4.420 nan 0.000 0.242 86 P C 0.487 177.502 177.300 -0.475 0.000 1.197 86 P CA 1.341 64.152 63.100 -0.481 0.000 0.765 86 P CB -0.178 31.171 31.700 -0.584 0.000 0.936 87 Y N -1.830 118.510 120.300 0.067 0.000 2.467 87 Y HA 0.190 4.740 4.550 -0.000 0.000 0.250 87 Y C 2.094 178.143 175.900 0.248 0.000 1.155 87 Y CA -0.758 57.527 58.100 0.309 0.000 1.249 87 Y CB -0.815 37.912 38.460 0.444 0.000 1.146 87 Y HN -0.192 nan 8.280 nan 0.000 0.524 88 I N 1.501 122.109 120.570 0.063 0.000 2.181 88 I HA -0.385 3.785 4.170 -0.000 0.000 0.247 88 I C 2.453 178.616 176.117 0.077 0.000 1.081 88 I CA 1.738 63.040 61.300 0.003 0.000 1.340 88 I CB -0.291 37.605 38.000 -0.173 0.000 1.036 88 I HN 0.212 nan 8.210 nan 0.000 0.417 89 K N -0.335 119.987 120.400 -0.130 0.000 2.077 89 K HA -0.268 4.052 4.320 -0.000 0.000 0.213 89 K C 2.063 178.514 176.600 -0.249 0.000 1.051 89 K CA 2.694 58.784 56.287 -0.330 0.000 0.929 89 K CB -0.579 31.456 32.500 -0.776 0.000 0.715 89 K HN 0.557 nan 8.250 nan 0.000 0.451 90 W N -0.588 120.816 121.300 0.173 0.000 2.453 90 W HA 0.040 4.700 4.660 0.000 0.000 0.289 90 W C 1.918 178.447 176.519 0.017 0.000 1.215 90 W CA -0.046 57.341 57.345 0.071 0.000 1.297 90 W CB -0.517 28.956 29.460 0.022 0.000 1.113 90 W HN -0.031 nan 8.180 nan 0.000 0.551 91 F N -0.119 119.955 119.950 0.207 0.000 2.216 91 F HA -0.185 4.342 4.527 0.000 0.000 0.300 91 F C 2.245 178.103 175.800 0.096 0.000 1.085 91 F CA 0.896 58.965 58.000 0.114 0.000 1.326 91 F CB -0.824 38.198 39.000 0.038 0.000 1.027 91 F HN -0.179 nan 8.300 nan 0.000 0.497 92 L N 0.231 121.605 121.223 0.251 0.000 2.156 92 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 92 L C 2.283 179.229 176.870 0.126 0.000 1.095 92 L CA 1.616 56.564 54.840 0.179 0.000 0.770 92 L CB -0.722 41.432 42.059 0.159 0.000 0.914 92 L HN 0.143 nan 8.230 nan 0.000 0.439 93 E N -1.006 119.261 120.200 0.112 0.000 2.106 93 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 93 E C 1.697 178.347 176.600 0.083 0.000 0.984 93 E CA 0.927 57.384 56.400 0.095 0.000 0.806 93 E CB 0.233 30.011 29.700 0.130 0.000 0.750 93 E HN 0.298 nan 8.360 nan 0.000 0.458 94 K N -0.286 120.157 120.400 0.071 0.000 2.242 94 K HA 0.057 4.377 4.320 -0.000 0.000 0.200 94 K C 2.037 178.668 176.600 0.052 0.000 1.050 94 K CA 0.503 56.810 56.287 0.034 0.000 0.981 94 K CB 0.285 32.765 32.500 -0.034 0.000 0.795 94 K HN 0.241 nan 8.250 nan 0.000 0.477 95 L N -0.061 121.215 121.223 0.088 0.000 2.500 95 L HA 0.137 4.477 4.340 -0.000 0.000 0.219 95 L C 0.068 177.009 176.870 0.119 0.000 1.057 95 L CA -0.074 54.833 54.840 0.111 0.000 0.854 95 L CB 0.126 42.281 42.059 0.161 0.000 1.078 95 L HN 0.071 nan 8.230 nan 0.000 0.480 96 K N -0.980 119.496 120.400 0.127 0.000 0.966 96 K HA -0.214 4.106 4.320 -0.000 0.000 0.755 96 K C -2.184 174.508 176.600 0.153 0.000 2.509 96 K CA 0.106 56.468 56.287 0.126 0.000 1.659 96 K CB -0.976 31.582 32.500 0.097 0.000 2.774 96 K HN -0.175 nan 8.250 nan 0.000 0.188 97 P HA -0.229 nan 4.420 nan 0.000 0.216 97 P C 1.166 178.565 177.300 0.164 0.000 1.153 97 P CA 1.353 64.555 63.100 0.171 0.000 0.858 97 P CB 0.069 31.855 31.700 0.144 0.000 0.789 98 E N -0.232 120.048 120.200 0.134 0.000 2.049 98 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 98 E C 2.176 178.877 176.600 0.168 0.000 1.007 98 E CA 2.061 58.542 56.400 0.135 0.000 0.809 98 E CB -1.069 28.692 29.700 0.102 0.000 0.749 98 E HN 0.192 nan 8.360 nan 0.000 0.450 99 G N 0.950 109.842 108.800 0.153 0.000 2.422 99 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 99 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 99 G C 1.796 176.813 174.900 0.196 0.000 1.140 99 G CA 0.420 45.614 45.100 0.155 0.000 0.775 99 G HN 0.223 nan 8.290 nan 0.000 0.545 100 L N -0.303 121.060 121.223 0.232 0.000 2.131 100 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 100 L C 2.600 179.647 176.870 0.294 0.000 1.092 100 L CA 1.342 56.361 54.840 0.298 0.000 0.759 100 L CB -0.384 41.873 42.059 0.330 0.000 0.903 100 L HN 0.312 nan 8.230 nan 0.000 0.435 101 H N 0.224 119.369 119.070 0.125 0.000 2.333 101 H HA -0.143 4.413 4.556 -0.000 0.000 0.302 101 H C 2.280 177.658 175.328 0.083 0.000 1.075 101 H CA 1.610 57.693 56.048 0.058 0.000 1.348 101 H CB 0.057 29.839 29.762 0.034 0.000 1.393 101 H HN 0.250 nan 8.280 nan 0.000 0.509 102 Q N -0.476 119.335 119.800 0.018 0.000 2.197 102 Q HA -0.147 4.193 4.340 -0.000 0.000 0.207 102 Q C 2.141 178.160 176.000 0.032 0.000 0.984 102 Q CA 1.209 57.001 55.803 -0.019 0.000 0.869 102 Q CB -0.157 28.617 28.738 0.059 0.000 0.906 102 Q HN 0.339 nan 8.270 nan 0.000 0.426 103 L N 0.222 121.514 121.223 0.114 0.000 2.127 103 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 103 L C 1.557 178.549 176.870 0.202 0.000 1.089 103 L CA 1.674 56.620 54.840 0.178 0.000 0.757 103 L CB -0.126 42.077 42.059 0.240 0.000 0.899 103 L HN 0.225 nan 8.230 nan 0.000 0.434 104 L N -1.405 119.894 121.223 0.127 0.000 2.741 104 L HA 0.196 4.536 4.340 -0.000 0.000 0.237 104 L C 2.079 179.032 176.870 0.139 0.000 1.178 104 L CA 0.295 55.239 54.840 0.172 0.000 0.973 104 L CB -0.425 41.625 42.059 -0.014 0.000 1.255 104 L HN 0.171 nan 8.230 nan 0.000 0.498 105 A N 0.321 123.158 122.820 0.030 0.000 2.070 105 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 105 A C 2.038 179.614 177.584 -0.013 0.000 1.159 105 A CA 1.516 53.527 52.037 -0.044 0.000 0.656 105 A CB -0.484 18.481 19.000 -0.059 0.000 0.800 105 A HN 0.430 nan 8.150 nan 0.000 0.453 106 G N -1.849 106.949 108.800 -0.004 0.000 3.314 106 G HA2 0.432 4.391 3.960 -0.000 0.000 0.238 106 G HA3 0.432 4.391 3.960 -0.000 0.000 0.238 106 G C -0.142 174.450 174.900 -0.514 0.000 1.184 106 G CA -0.241 44.711 45.100 -0.248 0.000 0.806 106 G HN 0.257 nan 8.290 nan 0.000 0.536 107 F N -1.001 118.934 119.950 -0.024 0.000 2.565 107 F HA 0.392 4.919 4.527 -0.000 0.000 0.313 107 F C 1.041 176.826 175.800 -0.025 0.000 1.091 107 F CA -0.961 57.029 58.000 -0.017 0.000 0.915 107 F CB 2.025 41.020 39.000 -0.007 0.000 1.208 107 F HN -0.018 nan 8.300 nan 0.000 0.453 108 E N -0.151 120.140 120.200 0.152 0.000 2.112 108 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 108 E C -0.006 176.641 176.600 0.079 0.000 0.979 108 E CA 0.736 57.186 56.400 0.083 0.000 0.814 108 E CB 0.091 29.822 29.700 0.052 0.000 0.762 108 E HN 0.412 nan 8.360 nan 0.000 0.460 109 D N 1.379 121.841 120.400 0.103 0.000 2.398 109 D HA -0.026 4.614 4.640 -0.000 0.000 0.250 109 D C 0.397 176.693 176.300 -0.007 0.000 1.287 109 D CA 0.156 54.182 54.000 0.043 0.000 0.992 109 D CB 0.320 41.146 40.800 0.043 0.000 1.071 109 D HN -0.168 nan 8.370 nan 0.000 0.514 110 K N 1.086 121.469 120.400 -0.029 0.000 2.487 110 K HA 0.015 4.335 4.320 -0.000 0.000 0.192 110 K C 0.888 177.399 176.600 -0.149 0.000 1.027 110 K CA -0.028 56.206 56.287 -0.088 0.000 1.054 110 K CB -0.441 32.032 32.500 -0.045 0.000 0.824 110 K HN 0.407 nan 8.250 nan 0.000 0.510 111 S N 0.365 116.006 115.700 -0.098 0.000 2.596 111 S HA 0.573 5.043 4.470 -0.000 0.000 0.260 111 S C 0.273 174.821 174.600 -0.086 0.000 1.336 111 S CA -0.297 57.854 58.200 -0.081 0.000 0.993 111 S CB 1.407 64.596 63.200 -0.019 0.000 0.923 111 S HN 0.261 nan 8.310 nan 0.000 0.567 112 A N 0.316 123.137 122.820 0.003 0.000 2.515 112 A HA 0.694 5.014 4.320 -0.000 0.000 0.292 112 A C -1.635 176.097 177.584 0.246 0.000 1.065 112 A CA -0.843 51.226 52.037 0.053 0.000 0.641 112 A CB 0.400 19.375 19.000 -0.042 0.000 1.306 112 A HN 1.865 nan 8.150 nan 0.000 0.441 113 Y N -2.377 117.979 120.300 0.093 0.000 2.571 113 Y HA 0.847 5.397 4.550 -0.000 0.000 0.341 113 Y C -0.386 175.396 175.900 -0.197 0.000 1.076 113 Y CA -0.912 57.224 58.100 0.061 0.000 1.029 113 Y CB 1.432 39.921 38.460 0.048 0.000 1.308 113 Y HN 1.461 nan 8.280 nan 0.000 0.461 114 A N 3.399 126.116 122.820 -0.172 0.000 2.287 114 A HA 0.678 4.998 4.320 -0.000 0.000 0.317 114 A C -1.810 175.736 177.584 -0.062 0.000 1.220 114 A CA -0.632 51.118 52.037 -0.478 0.000 0.835 114 A CB 0.874 19.342 19.000 -0.887 0.000 1.180 114 A HN 0.798 nan 8.150 nan 0.000 0.500 115 L N 2.941 124.141 121.223 -0.038 0.000 2.317 115 L HA 0.750 5.090 4.340 -0.000 0.000 0.281 115 L C -0.716 176.243 176.870 0.148 0.000 1.024 115 L CA -0.433 54.487 54.840 0.132 0.000 0.810 115 L CB 1.448 43.604 42.059 0.163 0.000 1.240 115 L HN 0.753 nan 8.230 nan 0.000 0.427 116 C N 3.431 122.875 119.300 0.240 0.000 2.397 116 C HA 0.799 5.259 4.460 -0.000 0.000 0.325 116 C C -0.499 174.589 174.990 0.163 0.000 1.201 116 C CA -0.123 59.039 59.018 0.241 0.000 1.377 116 C CB 0.675 28.655 27.740 0.400 0.000 2.038 116 C HN 0.937 nan 8.230 nan 0.000 0.457 117 T N 6.370 120.951 114.554 0.045 0.000 2.833 117 T HA 0.456 4.806 4.350 -0.000 0.000 0.297 117 T C -0.722 173.967 174.700 -0.019 0.000 1.015 117 T CA 0.036 62.174 62.100 0.063 0.000 0.963 117 T CB 0.259 69.144 68.868 0.029 0.000 0.955 117 T HN 0.487 nan 8.240 nan 0.000 0.449 118 F N 2.226 122.254 119.950 0.129 0.000 2.384 118 F HA 0.656 5.183 4.527 0.000 0.000 0.338 118 F C 0.750 176.618 175.800 0.114 0.000 1.103 118 F CA -0.578 57.520 58.000 0.165 0.000 1.157 118 F CB 1.000 40.130 39.000 0.217 0.000 1.167 118 F HN 0.570 nan 8.300 nan 0.000 0.529 119 A N 3.726 126.711 122.820 0.274 0.000 2.386 119 A HA 0.812 5.132 4.320 -0.000 0.000 0.311 119 A C -1.916 175.793 177.584 0.208 0.000 1.068 119 A CA -0.657 51.467 52.037 0.144 0.000 0.743 119 A CB 1.527 20.575 19.000 0.079 0.000 1.258 119 A HN 0.682 nan 8.150 nan 0.000 0.429 120 L N 1.359 122.664 121.223 0.138 0.000 2.381 120 L HA 0.879 5.219 4.340 -0.000 0.000 0.268 120 L C -0.132 176.816 176.870 0.130 0.000 0.997 120 L CA 0.206 55.164 54.840 0.197 0.000 0.818 120 L CB 2.101 44.334 42.059 0.290 0.000 1.310 120 L HN 0.838 nan 8.230 nan 0.000 0.416 121 S N 0.863 116.652 115.700 0.148 0.000 2.705 121 S HA 0.904 5.374 4.470 -0.000 0.000 0.280 121 S C -0.780 173.896 174.600 0.126 0.000 1.174 121 S CA 0.138 58.407 58.200 0.115 0.000 0.823 121 S CB 1.491 64.744 63.200 0.088 0.000 1.162 121 S HN 0.934 nan 8.310 nan 0.000 0.487 129 V N 3.393 123.298 119.914 -0.015 0.000 2.649 129 V HA 0.533 4.653 4.120 -0.000 0.000 0.292 129 V C 0.535 176.572 176.094 -0.095 0.000 1.055 129 V CA -0.265 62.017 62.300 -0.030 0.000 1.023 129 V CB 1.073 32.885 31.823 -0.019 0.000 0.992 129 V HN 0.413 nan 8.190 nan 0.000 0.480 130 R N 3.746 124.153 120.500 -0.156 0.000 2.670 130 R HA 0.695 5.035 4.340 -0.000 0.000 0.289 130 R C -1.179 174.799 176.300 -0.537 0.000 0.965 130 R CA -0.671 55.214 56.100 -0.359 0.000 0.899 130 R CB 2.041 32.075 30.300 -0.443 0.000 1.173 130 R HN 0.587 nan 8.270 nan 0.000 0.456 131 L N 2.595 123.415 121.223 -0.672 0.000 2.333 131 L HA 0.613 4.953 4.340 -0.000 0.000 0.269 131 L C -0.959 175.391 176.870 -0.868 0.000 1.010 131 L CA -0.810 53.694 54.840 -0.559 0.000 0.818 131 L CB 1.367 43.282 42.059 -0.240 0.000 1.306 131 L HN 0.380 nan 8.230 nan 0.000 0.430 132 F N 0.833 120.797 119.950 0.022 0.000 2.553 132 F HA 0.524 5.051 4.527 -0.000 0.000 0.335 132 F C -0.156 175.705 175.800 0.102 0.000 1.148 132 F CA -0.648 57.361 58.000 0.016 0.000 0.963 132 F CB 1.509 40.496 39.000 -0.023 0.000 1.217 132 F HN 0.231 nan 8.300 nan 0.000 0.441 133 R N 1.303 121.929 120.500 0.210 0.000 2.514 133 R HA 0.836 5.176 4.340 -0.000 0.000 0.301 133 R C -0.076 176.319 176.300 0.158 0.000 0.962 133 R CA -0.991 55.209 56.100 0.166 0.000 0.882 133 R CB 2.086 32.441 30.300 0.092 0.000 1.143 133 R HN 0.823 nan 8.270 nan 0.000 0.452 134 G N 1.253 110.164 108.800 0.185 0.000 2.591 134 G HA2 0.609 4.569 3.960 -0.000 0.000 0.306 134 G HA3 0.609 4.569 3.960 -0.000 0.000 0.306 134 G C -1.441 173.593 174.900 0.224 0.000 1.334 134 G CA -0.650 44.558 45.100 0.180 0.000 0.981 134 G HN 0.487 nan 8.290 nan 0.000 0.491 135 R N 0.296 120.929 120.500 0.220 0.000 2.584 135 R HA 0.669 5.009 4.340 -0.000 0.000 0.276 135 R C -1.528 174.938 176.300 0.277 0.000 1.046 135 R CA -0.502 55.737 56.100 0.233 0.000 0.906 135 R CB 2.006 32.383 30.300 0.129 0.000 1.215 135 R HN 0.513 nan 8.270 nan 0.000 0.449 136 T N 1.962 116.719 114.554 0.338 0.000 2.879 136 T HA 0.354 4.704 4.350 -0.000 0.000 0.290 136 T C -0.803 174.163 174.700 0.443 0.000 0.993 136 T CA -0.651 61.693 62.100 0.406 0.000 0.975 136 T CB 1.756 70.970 68.868 0.578 0.000 0.981 136 T HN 0.475 nan 8.240 nan 0.000 0.439 137 S N 1.527 117.444 115.700 0.361 0.000 2.585 137 S HA 0.895 5.365 4.470 -0.000 0.000 0.277 137 S C 0.584 175.327 174.600 0.239 0.000 1.241 137 S CA -0.469 57.928 58.200 0.328 0.000 1.041 137 S CB 1.428 64.738 63.200 0.183 0.000 0.987 137 S HN 1.083 nan 8.310 nan 0.000 0.512 138 G N 1.264 110.114 108.800 0.082 0.000 2.570 138 G HA2 0.609 4.568 3.960 -0.000 0.000 0.310 138 G HA3 0.609 4.568 3.960 -0.000 0.000 0.310 138 G C -1.980 172.718 174.900 -0.335 0.000 1.266 138 G CA -1.008 43.859 45.100 -0.387 0.000 0.825 138 G HN 0.717 nan 8.290 nan 0.000 0.483 139 R N -0.802 119.407 120.500 -0.485 0.000 2.744 139 R HA 0.729 5.069 4.340 -0.000 0.000 0.279 139 R C -1.023 175.069 176.300 -0.346 0.000 0.977 139 R CA -0.962 54.951 56.100 -0.312 0.000 0.906 139 R CB 2.063 32.243 30.300 -0.200 0.000 1.197 139 R HN 0.291 nan 8.270 nan 0.000 0.463 140 I N 3.368 123.775 120.570 -0.271 0.000 2.325 140 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 140 I C 0.634 176.689 176.117 -0.103 0.000 1.019 140 I CA -0.617 60.549 61.300 -0.224 0.000 1.302 140 I CB 0.951 38.687 38.000 -0.440 0.000 1.401 140 I HN 0.636 nan 8.210 nan 0.000 0.485 141 V N 3.503 123.314 119.914 -0.171 0.000 3.181 141 V HA 0.918 5.038 4.120 -0.000 0.000 0.314 141 V C 0.336 176.038 176.094 -0.654 0.000 1.173 141 V CA -1.160 60.922 62.300 -0.363 0.000 1.052 141 V CB 1.405 33.086 31.823 -0.237 0.000 1.123 141 V HN 0.738 nan 8.190 nan 0.000 0.454 142 A N 1.192 123.538 122.820 -0.790 0.000 2.462 142 A HA 0.608 4.928 4.320 -0.000 0.000 0.243 142 A C -2.303 175.168 177.584 -0.189 0.000 1.076 142 A CA -1.004 50.751 52.037 -0.471 0.000 0.773 142 A CB -0.932 17.903 19.000 -0.275 0.000 1.010 142 A HN 0.823 nan 8.150 nan 0.000 0.493 143 P HA 0.192 nan 4.420 nan 0.000 0.263 143 P C -0.470 176.823 177.300 -0.012 0.000 1.195 143 P CA 0.478 63.572 63.100 -0.011 0.000 0.762 143 P CB 0.356 32.076 31.700 0.033 0.000 0.799 144 R N 2.598 123.097 120.500 -0.001 0.000 2.532 144 R HA 0.661 5.001 4.340 -0.000 0.000 0.297 144 R C 0.062 176.377 176.300 0.025 0.000 0.984 144 R CA -0.306 55.797 56.100 0.004 0.000 0.884 144 R CB 2.033 32.327 30.300 -0.010 0.000 1.182 144 R HN 0.797 nan 8.270 nan 0.000 0.442 145 G N 1.320 110.136 108.800 0.027 0.000 2.483 145 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.521 145 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.521 145 G C -0.534 174.390 174.900 0.039 0.000 1.278 145 G CA -0.918 44.203 45.100 0.035 0.000 0.965 145 G HN 0.715 nan 8.290 nan 0.000 0.504 146 C N -0.102 119.223 119.300 0.042 0.000 2.702 146 C HA 0.391 4.851 4.460 -0.000 0.000 0.411 146 C C 2.008 177.029 174.990 0.052 0.000 1.286 146 C CA 0.942 59.986 59.018 0.043 0.000 1.979 146 C CB 0.443 28.208 27.740 0.042 0.000 2.728 146 C HN 0.733 nan 8.230 nan 0.000 0.652 147 Q N 0.226 120.055 119.800 0.049 0.000 2.282 147 Q HA 0.012 4.352 4.340 -0.000 0.000 0.206 147 Q C 0.941 176.980 176.000 0.065 0.000 0.878 147 Q CA 0.241 56.076 55.803 0.054 0.000 0.944 147 Q CB 0.164 28.930 28.738 0.047 0.000 1.100 147 Q HN 0.813 nan 8.270 nan 0.000 0.509 148 D N 0.040 120.482 120.400 0.070 0.000 2.336 148 D HA -0.098 4.542 4.640 -0.000 0.000 0.229 148 D C -0.279 176.110 176.300 0.149 0.000 1.061 148 D CA 0.120 54.164 54.000 0.073 0.000 0.875 148 D CB -0.155 40.666 40.800 0.035 0.000 0.904 148 D HN 0.186 nan 8.370 nan 0.000 0.525 149 F N 0.363 120.275 119.950 -0.063 0.000 3.090 149 F HA 0.415 4.942 4.527 -0.000 0.000 0.381 149 F C 1.056 176.751 175.800 -0.176 0.000 1.231 149 F CA -0.388 57.543 58.000 -0.116 0.000 1.177 149 F CB 0.666 39.584 39.000 -0.136 0.000 1.598 149 F HN 0.138 nan 8.300 nan 0.000 0.589 150 G N 5.063 113.828 108.800 -0.059 0.000 2.652 150 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.318 150 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.318 150 G C 0.679 175.452 174.900 -0.210 0.000 1.295 150 G CA 0.557 45.499 45.100 -0.265 0.000 0.999 150 G HN 0.917 nan 8.290 nan 0.000 0.548 151 W N 0.593 121.813 121.300 -0.134 0.000 3.345 151 W HA 0.288 4.948 4.660 -0.000 0.000 0.282 151 W C 1.150 177.666 176.519 -0.006 0.000 1.302 151 W CA 0.529 57.847 57.345 -0.045 0.000 1.724 151 W CB -0.478 28.957 29.460 -0.042 0.000 1.104 151 W HN 0.324 nan 8.180 nan 0.000 0.694 152 D N 2.610 122.921 120.400 -0.147 0.000 2.133 152 D HA -0.186 4.454 4.640 -0.000 0.000 0.192 152 D C -0.599 175.809 176.300 0.180 0.000 1.001 152 D CA 1.991 56.017 54.000 0.043 0.000 0.844 152 D CB -1.612 39.151 40.800 -0.061 0.000 0.944 152 D HN 0.116 nan 8.370 nan 0.000 0.447 153 P HA -0.114 nan 4.420 nan 0.000 0.217 153 P C 1.435 178.795 177.300 0.100 0.000 1.148 153 P CA 1.260 64.421 63.100 0.102 0.000 0.828 153 P CB -0.107 31.642 31.700 0.083 0.000 0.783 154 C N -5.393 114.003 119.300 0.160 0.000 3.104 154 C HA 0.429 4.889 4.460 -0.000 0.000 0.284 154 C C 0.448 175.514 174.990 0.127 0.000 1.326 154 C CA -0.901 58.180 59.018 0.106 0.000 1.725 154 C CB -1.948 25.864 27.740 0.120 0.000 2.156 154 C HN -0.014 nan 8.230 nan 0.000 0.638 155 F N 2.995 122.967 119.950 0.038 0.000 2.361 155 F HA 0.485 5.012 4.527 0.000 0.000 0.364 155 F C 0.135 175.821 175.800 -0.192 0.000 1.120 155 F CA -0.474 57.480 58.000 -0.077 0.000 1.102 155 F CB 0.631 39.647 39.000 0.026 0.000 1.183 155 F HN 0.353 nan 8.300 nan 0.000 0.476 156 Q N 9.233 128.648 119.800 -0.642 0.000 2.398 156 Q HA 0.407 4.747 4.340 -0.000 0.000 0.251 156 Q C -2.599 172.943 176.000 -0.763 0.000 0.999 156 Q CA -2.426 53.065 55.803 -0.522 0.000 0.874 156 Q CB 1.282 29.845 28.738 -0.290 0.000 1.215 156 Q HN 0.318 nan 8.270 nan 0.000 0.470 157 P HA 0.053 nan 4.420 nan 0.000 0.274 157 P C -0.813 176.481 177.300 -0.011 0.000 1.237 157 P CA -0.220 62.682 63.100 -0.329 0.000 0.793 157 P CB 0.761 32.471 31.700 0.017 0.000 0.977 158 D N 0.307 120.725 120.400 0.030 0.000 2.424 158 D HA 0.289 4.929 4.640 -0.000 0.000 0.244 158 D C 1.603 177.885 176.300 -0.030 0.000 1.134 158 D CA 1.421 55.427 54.000 0.010 0.000 0.881 158 D CB 0.066 40.872 40.800 0.011 0.000 1.191 158 D HN 0.707 nan 8.370 nan 0.000 0.445 159 G N 1.571 110.264 108.800 -0.178 0.000 2.213 159 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.236 159 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.236 159 G C -0.231 174.309 174.900 -0.600 0.000 0.991 159 G CA -0.100 44.732 45.100 -0.447 0.000 0.629 159 G HN 0.456 nan 8.290 nan 0.000 0.517 160 Y N 0.051 120.336 120.300 -0.024 0.000 2.485 160 Y HA 0.647 5.197 4.550 -0.000 0.000 0.345 160 Y C 0.896 176.771 175.900 -0.041 0.000 0.998 160 Y CA -1.097 56.992 58.100 -0.017 0.000 1.059 160 Y CB 1.454 39.918 38.460 0.007 0.000 1.234 160 Y HN -0.055 nan 8.280 nan 0.000 0.461 161 E N 1.276 121.546 120.200 0.117 0.000 2.479 161 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 161 E C -0.520 176.104 176.600 0.039 0.000 1.049 161 E CA 0.147 56.573 56.400 0.045 0.000 0.870 161 E CB 0.353 30.068 29.700 0.025 0.000 0.944 161 E HN 0.758 nan 8.360 nan 0.000 0.492 162 Q N 0.161 120.002 119.800 0.068 0.000 2.413 162 Q HA 0.459 4.799 4.340 -0.000 0.000 0.276 162 Q C 0.028 176.040 176.000 0.020 0.000 1.099 162 Q CA -0.851 54.974 55.803 0.038 0.000 0.814 162 Q CB 1.177 29.943 28.738 0.047 0.000 1.379 162 Q HN -0.118 nan 8.270 nan 0.000 0.436 163 T N -1.834 112.726 114.554 0.010 0.000 2.788 163 T HA 0.125 4.475 4.350 -0.000 0.000 0.287 163 T C 0.567 175.345 174.700 0.130 0.000 1.007 163 T CA -0.342 61.764 62.100 0.011 0.000 1.005 163 T CB 0.203 69.088 68.868 0.028 0.000 1.012 163 T HN 0.519 nan 8.240 nan 0.000 0.530 164 Y N 0.505 120.866 120.300 0.102 0.000 2.274 164 Y HA 0.054 4.604 4.550 -0.000 0.000 0.290 164 Y C 2.921 178.843 175.900 0.035 0.000 1.145 164 Y CA 0.675 58.822 58.100 0.078 0.000 1.203 164 Y CB -1.474 37.068 38.460 0.135 0.000 0.984 164 Y HN 0.838 nan 8.280 nan 0.000 0.533 165 A N -0.188 122.750 122.820 0.195 0.000 1.930 165 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 165 A C 2.159 179.791 177.584 0.081 0.000 1.175 165 A CA 1.496 53.601 52.037 0.112 0.000 0.627 165 A CB -0.461 18.592 19.000 0.088 0.000 0.815 165 A HN 0.479 nan 8.150 nan 0.000 0.443 166 E N -0.470 119.776 120.200 0.077 0.000 2.072 166 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 166 E C 0.339 176.966 176.600 0.045 0.000 0.982 166 E CA 0.175 56.605 56.400 0.051 0.000 0.803 166 E CB -0.216 29.509 29.700 0.042 0.000 0.755 166 E HN 0.594 nan 8.360 nan 0.000 0.453 167 M N 2.771 122.404 119.600 0.056 0.000 2.248 167 M HA -0.004 4.476 4.480 -0.000 0.000 0.343 167 M C -2.129 174.179 176.300 0.013 0.000 1.243 167 M CA -0.983 54.335 55.300 0.030 0.000 1.025 167 M CB -0.097 32.520 32.600 0.028 0.000 1.759 167 M HN -0.121 nan 8.290 nan 0.000 0.452 168 P HA 0.014 nan 4.420 nan 0.000 0.268 168 P C -0.065 177.218 177.300 -0.028 0.000 1.205 168 P CA 0.036 63.130 63.100 -0.011 0.000 0.771 168 P CB 0.603 32.296 31.700 -0.013 0.000 0.858 169 K N 2.611 122.994 120.400 -0.028 0.000 2.107 169 K HA -0.269 4.051 4.320 -0.000 0.000 0.211 169 K C 1.915 178.474 176.600 -0.067 0.000 1.049 169 K CA 2.131 58.391 56.287 -0.045 0.000 0.927 169 K CB -0.610 31.866 32.500 -0.040 0.000 0.714 169 K HN 0.533 nan 8.250 nan 0.000 0.452 170 A N 1.229 124.014 122.820 -0.058 0.000 1.903 170 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 170 A C 2.026 179.552 177.584 -0.096 0.000 1.191 170 A CA 2.139 54.135 52.037 -0.068 0.000 0.638 170 A CB -0.613 18.358 19.000 -0.049 0.000 0.823 170 A HN 0.577 nan 8.150 nan 0.000 0.451 171 E N -0.528 119.618 120.200 -0.089 0.000 2.072 171 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 171 E C 2.148 178.645 176.600 -0.171 0.000 0.985 171 E CA 1.298 57.629 56.400 -0.115 0.000 0.801 171 E CB -0.155 29.495 29.700 -0.082 0.000 0.750 171 E HN 0.620 nan 8.360 nan 0.000 0.452 172 K N 0.368 120.672 120.400 -0.161 0.000 2.032 172 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 172 K C 1.805 178.247 176.600 -0.263 0.000 1.048 172 K CA 1.627 57.768 56.287 -0.243 0.000 0.927 172 K CB -0.069 32.285 32.500 -0.243 0.000 0.712 172 K HN 0.066 nan 8.250 nan 0.000 0.441 173 N N 0.439 119.022 118.700 -0.195 0.000 2.430 173 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 173 N C 1.238 176.591 175.510 -0.263 0.000 1.032 173 N CA 1.155 54.110 53.050 -0.158 0.000 0.893 173 N CB -0.133 38.294 38.487 -0.100 0.000 0.957 173 N HN 0.304 nan 8.380 nan 0.000 0.442 174 A N -0.296 122.285 122.820 -0.399 0.000 2.081 174 A HA 0.099 4.419 4.320 -0.000 0.000 0.214 174 A C 1.856 178.831 177.584 -1.014 0.000 1.158 174 A CA 0.894 52.480 52.037 -0.752 0.000 0.724 174 A CB 0.166 18.913 19.000 -0.421 0.000 0.826 174 A HN 0.184 nan 8.150 nan 0.000 0.463 175 V N -2.559 117.073 119.914 -0.470 0.000 3.502 175 V HA 0.235 4.355 4.120 -0.000 0.000 0.288 175 V C 0.778 176.924 176.094 0.086 0.000 1.461 175 V CA 0.555 62.754 62.300 -0.168 0.000 1.029 175 V CB -0.605 31.151 31.823 -0.111 0.000 0.843 175 V HN 0.464 nan 8.190 nan 0.000 0.438 176 S N 0.876 116.581 115.700 0.009 0.000 2.624 176 S HA 0.232 4.702 4.470 -0.000 0.000 0.263 176 S C 1.323 176.068 174.600 0.243 0.000 1.287 176 S CA 0.656 58.889 58.200 0.053 0.000 0.990 176 S CB 0.675 63.676 63.200 -0.331 0.000 0.950 176 S HN 0.814 nan 8.310 nan 0.000 0.561 177 H N 0.557 119.795 119.070 0.280 0.000 2.390 177 H HA -0.130 4.426 4.556 -0.000 0.000 0.298 177 H C 2.152 177.618 175.328 0.230 0.000 1.106 177 H CA 1.707 57.912 56.048 0.262 0.000 1.297 177 H CB -0.278 29.641 29.762 0.262 0.000 1.375 177 H HN 0.626 nan 8.280 nan 0.000 0.509 178 R N 0.122 120.376 120.500 -0.410 0.000 2.066 178 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 178 R C 2.088 178.410 176.300 0.036 0.000 1.131 178 R CA 1.353 57.380 56.100 -0.123 0.000 0.955 178 R CB -0.703 29.470 30.300 -0.211 0.000 0.851 178 R HN 0.408 nan 8.270 nan 0.000 0.432 179 F N 1.433 121.319 119.950 -0.105 0.000 2.063 179 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 179 F C 2.004 177.791 175.800 -0.022 0.000 1.109 179 F CA 1.781 59.740 58.000 -0.068 0.000 1.212 179 F CB -0.243 38.724 39.000 -0.056 0.000 0.973 179 F HN -0.050 nan 8.300 nan 0.000 0.480 180 R N 0.658 121.138 120.500 -0.034 0.000 2.103 180 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 180 R C 2.370 178.600 176.300 -0.117 0.000 1.142 180 R CA 1.470 57.505 56.100 -0.107 0.000 0.960 180 R CB -1.516 28.858 30.300 0.123 0.000 0.858 180 R HN 0.504 nan 8.270 nan 0.000 0.439 181 A N 0.940 123.761 122.820 0.002 0.000 1.854 181 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 181 A C 2.394 179.884 177.584 -0.157 0.000 1.192 181 A CA 0.778 52.853 52.037 0.063 0.000 0.611 181 A CB -0.607 18.593 19.000 0.332 0.000 0.832 181 A HN 0.191 nan 8.150 nan 0.000 0.442 182 L N -0.761 120.291 121.223 -0.285 0.000 2.127 182 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 182 L C 2.536 179.153 176.870 -0.421 0.000 1.089 182 L CA 1.140 55.694 54.840 -0.476 0.000 0.757 182 L CB -0.416 41.394 42.059 -0.416 0.000 0.899 182 L HN 0.479 nan 8.230 nan 0.000 0.434 183 L N -0.288 120.668 121.223 -0.445 0.000 2.131 183 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 183 L C 2.499 179.209 176.870 -0.267 0.000 1.092 183 L CA 1.738 56.332 54.840 -0.410 0.000 0.759 183 L CB -0.546 41.156 42.059 -0.595 0.000 0.903 183 L HN 0.222 nan 8.230 nan 0.000 0.435 184 E N -0.617 119.441 120.200 -0.236 0.000 2.047 184 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 184 E C 2.171 178.505 176.600 -0.443 0.000 0.987 184 E CA 1.321 57.614 56.400 -0.179 0.000 0.799 184 E CB -0.518 29.189 29.700 0.011 0.000 0.752 184 E HN 0.410 nan 8.360 nan 0.000 0.449 185 L N 1.798 122.618 121.223 -0.672 0.000 1.990 185 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 185 L C 2.358 179.060 176.870 -0.280 0.000 1.072 185 L CA 1.928 56.223 54.840 -0.908 0.000 0.755 185 L CB -0.522 41.124 42.059 -0.688 0.000 0.889 185 L HN 0.084 nan 8.230 nan 0.000 0.432 186 Q N -1.034 118.685 119.800 -0.135 0.000 2.050 186 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 186 Q C 2.195 178.248 176.000 0.087 0.000 0.980 186 Q CA 1.645 57.517 55.803 0.115 0.000 0.840 186 Q CB -0.380 28.357 28.738 -0.002 0.000 0.898 186 Q HN 0.573 nan 8.270 nan 0.000 0.424 187 E N 0.210 120.387 120.200 -0.038 0.000 2.209 187 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 187 E C 1.632 178.221 176.600 -0.019 0.000 0.993 187 E CA 0.832 57.217 56.400 -0.024 0.000 0.819 187 E CB -0.036 29.638 29.700 -0.043 0.000 0.745 187 E HN 0.399 nan 8.360 nan 0.000 0.477 188 Y N 0.161 120.303 120.300 -0.263 0.000 2.293 188 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 188 Y C 0.253 175.902 175.900 -0.418 0.000 1.137 188 Y CA 0.954 58.828 58.100 -0.378 0.000 1.202 188 Y CB -0.086 37.991 38.460 -0.638 0.000 0.990 188 Y HN -0.135 nan 8.280 nan 0.000 0.537 189 F N 1.526 121.422 119.950 -0.090 0.000 2.406 189 F HA 0.500 5.027 4.527 -0.000 0.000 0.358 189 F C 0.919 176.648 175.800 -0.118 0.000 1.161 189 F CA 0.157 58.062 58.000 -0.158 0.000 1.185 189 F CB 0.216 39.142 39.000 -0.125 0.000 1.421 189 F HN 0.241 nan 8.300 nan 0.000 0.576 190 G N 0.000 108.790 108.800 -0.017 0.000 5.446 190 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 190 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 190 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 190 G HN 0.000 nan 8.290 nan 0.000 0.925