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 1ycn_1_B DATA FIRST_RESID 1 DATA SEQUENCE SATLKVSDSV PAPSDDAEQL RTAXXXXXXX EDLIISILAH RSAEQRKVIR DATA SEQUENCE QAYHETYGED LLKTLDXXXS NDFERAILLW TLEPGERDAL LANEATKRWT DATA SEQUENCE SSNQVLMEVA CTRTSTQLLH ARQAYHARYK KSLEEDVAHH TTGDFRKLLV DATA SEQUENCE SLVTSYRYEG DEVNMTLAKQ EAKLVHEKIK DKHYNDEDVI RILSTRSKAQ DATA SEQUENCE INATFNRYQD DHGEEILKSL EEGDDDDKFL ALLRSTIQCL TRPELYFVDV DATA SEQUENCE LRSAINKTGT DEGALTRIVT TRAEIDLKVI GEEYQRRNSI PLEKAITKDT DATA SEQUENCE RGDYEKMLVA LLGEDDA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.607 174.600 0.012 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 A N 2.039 124.869 122.820 0.016 0.000 2.366 2 A HA 0.591 4.910 4.320 -0.002 0.000 0.272 2 A C 1.314 178.906 177.584 0.013 0.000 1.135 2 A CA 0.443 52.492 52.037 0.020 0.000 0.804 2 A CB 0.260 19.281 19.000 0.035 0.000 1.064 2 A HN 0.416 nan 8.150 nan 0.000 0.499 3 T N 0.979 115.534 114.554 0.001 0.000 3.051 3 T HA 0.093 4.442 4.350 -0.002 0.000 0.255 3 T C 0.708 175.400 174.700 -0.014 0.000 1.085 3 T CA 0.136 62.226 62.100 -0.017 0.000 1.109 3 T CB -0.509 68.330 68.868 -0.049 0.000 0.921 3 T HN 0.546 nan 8.240 nan 0.000 0.488 4 L N 2.431 123.659 121.223 0.008 0.000 2.578 4 L HA 0.228 4.566 4.340 -0.002 0.000 0.279 4 L C -0.055 176.843 176.870 0.047 0.000 1.227 4 L CA 0.460 55.315 54.840 0.025 0.000 0.900 4 L CB -0.065 42.078 42.059 0.139 0.000 1.144 4 L HN 0.102 nan 8.230 nan 0.000 0.496 5 K N 4.960 125.391 120.400 0.051 0.000 2.354 5 K HA 0.362 4.681 4.320 -0.002 0.000 0.257 5 K C -1.196 175.506 176.600 0.170 0.000 1.062 5 K CA -0.590 55.762 56.287 0.108 0.000 0.971 5 K CB 0.973 33.554 32.500 0.134 0.000 1.305 5 K HN 0.470 nan 8.250 nan 0.000 0.449 6 V N 3.509 123.500 119.914 0.129 0.000 2.353 6 V HA 0.027 4.146 4.120 -0.002 0.000 0.264 6 V C 0.425 176.581 176.094 0.104 0.000 1.049 6 V CA -0.675 61.707 62.300 0.137 0.000 0.896 6 V CB 0.658 32.545 31.823 0.107 0.000 1.025 6 V HN 0.773 nan 8.190 nan 0.000 0.475 7 S N 2.714 118.478 115.700 0.106 0.000 2.552 7 S HA 0.098 4.566 4.470 -0.002 0.000 0.289 7 S C -0.283 174.343 174.600 0.043 0.000 1.304 7 S CA -0.572 57.659 58.200 0.051 0.000 1.063 7 S CB 0.589 63.797 63.200 0.013 0.000 0.848 7 S HN 0.766 nan 8.310 nan 0.000 0.499 8 D N 1.145 121.562 120.400 0.029 0.000 2.277 8 D HA 0.401 5.040 4.640 -0.002 0.000 0.249 8 D C 0.002 176.313 176.300 0.019 0.000 1.134 8 D CA 0.655 54.670 54.000 0.025 0.000 0.863 8 D CB 0.623 41.435 40.800 0.020 0.000 1.143 8 D HN 0.753 nan 8.370 nan 0.000 0.458 9 S N 2.300 118.013 115.700 0.021 0.000 4.122 9 S HA -0.103 4.366 4.470 -0.002 0.000 0.339 9 S C -0.743 173.870 174.600 0.022 0.000 1.019 9 S CA -0.320 57.890 58.200 0.018 0.000 0.899 9 S CB -1.519 61.688 63.200 0.011 0.000 0.792 9 S HN 0.269 nan 8.310 nan 0.000 0.564 10 V N 4.151 124.083 119.914 0.030 0.000 2.614 10 V HA 0.452 4.571 4.120 -0.002 0.000 0.291 10 V C -0.574 175.541 176.094 0.035 0.000 1.049 10 V CA -0.782 61.541 62.300 0.038 0.000 1.038 10 V CB 0.557 32.407 31.823 0.046 0.000 0.980 10 V HN 0.641 nan 8.190 nan 0.000 0.481 11 P HA 0.327 nan 4.420 nan 0.000 0.274 11 P C -0.442 176.882 177.300 0.039 0.000 1.256 11 P CA -0.403 62.718 63.100 0.036 0.000 0.795 11 P CB 0.708 32.432 31.700 0.040 0.000 1.038 12 A N 1.981 124.822 122.820 0.035 0.000 2.520 12 A HA 0.193 4.512 4.320 -0.002 0.000 0.235 12 A C -0.893 176.719 177.584 0.046 0.000 1.065 12 A CA -0.779 51.279 52.037 0.034 0.000 0.764 12 A CB -0.960 18.056 19.000 0.028 0.000 1.002 12 A HN 0.489 nan 8.150 nan 0.000 0.502 13 P HA -0.241 nan 4.420 nan 0.000 0.213 13 P C 1.666 179.012 177.300 0.077 0.000 1.170 13 P CA 2.382 65.519 63.100 0.061 0.000 0.898 13 P CB -0.325 31.406 31.700 0.052 0.000 0.787 14 S N -0.056 115.679 115.700 0.058 0.000 2.400 14 S HA -0.239 4.229 4.470 -0.002 0.000 0.234 14 S C 1.795 176.444 174.600 0.082 0.000 1.049 14 S CA 1.904 60.138 58.200 0.056 0.000 1.039 14 S CB -1.509 61.698 63.200 0.012 0.000 0.856 14 S HN 0.114 nan 8.310 nan 0.000 0.465 15 D N 1.739 122.180 120.400 0.069 0.000 2.097 15 D HA -0.082 4.557 4.640 -0.002 0.000 0.195 15 D C 1.671 178.029 176.300 0.097 0.000 0.989 15 D CA 1.410 55.454 54.000 0.074 0.000 0.827 15 D CB -0.499 40.334 40.800 0.054 0.000 0.966 15 D HN 0.461 nan 8.370 nan 0.000 0.456 16 D N 0.680 121.140 120.400 0.101 0.000 2.144 16 D HA -0.084 4.555 4.640 -0.002 0.000 0.199 16 D C 2.012 178.408 176.300 0.159 0.000 0.984 16 D CA 0.809 54.877 54.000 0.114 0.000 0.834 16 D CB 0.019 40.881 40.800 0.104 0.000 0.955 16 D HN 0.094 nan 8.370 nan 0.000 0.465 17 A N 1.177 124.117 122.820 0.200 0.000 1.898 17 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 17 A C 2.075 179.862 177.584 0.339 0.000 1.181 17 A CA 1.222 53.462 52.037 0.337 0.000 0.620 17 A CB -0.378 18.838 19.000 0.361 0.000 0.819 17 A HN 0.176 nan 8.150 nan 0.000 0.442 18 E N -0.382 119.970 120.200 0.252 0.000 2.072 18 E HA -0.201 4.147 4.350 -0.002 0.000 0.191 18 E C 2.287 178.968 176.600 0.136 0.000 0.985 18 E CA 1.247 57.781 56.400 0.223 0.000 0.801 18 E CB -0.204 29.595 29.700 0.165 0.000 0.750 18 E HN 0.692 nan 8.360 nan 0.000 0.452 19 Q N 0.316 120.189 119.800 0.121 0.000 2.124 19 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 19 Q C 2.356 178.413 176.000 0.095 0.000 0.977 19 Q CA 0.857 56.715 55.803 0.092 0.000 0.850 19 Q CB -0.009 28.779 28.738 0.085 0.000 0.901 19 Q HN 0.330 nan 8.270 nan 0.000 0.429 20 L N 0.028 121.328 121.223 0.128 0.000 2.109 20 L HA -0.150 4.189 4.340 -0.002 0.000 0.207 20 L C 2.555 179.498 176.870 0.122 0.000 1.086 20 L CA 0.715 55.629 54.840 0.123 0.000 0.760 20 L CB -0.280 41.859 42.059 0.133 0.000 0.910 20 L HN 0.111 nan 8.230 nan 0.000 0.437 21 R N 0.378 120.956 120.500 0.129 0.000 2.083 21 R HA -0.161 4.178 4.340 -0.002 0.000 0.237 21 R C 2.132 178.416 176.300 -0.027 0.000 1.137 21 R CA 2.291 58.376 56.100 -0.025 0.000 0.951 21 R CB -0.999 29.084 30.300 -0.361 0.000 0.851 21 R HN 0.169 nan 8.270 nan 0.000 0.434 22 T N 0.426 114.984 114.554 0.006 0.000 2.929 22 T HA 0.079 4.428 4.350 -0.002 0.000 0.271 22 T C 0.741 175.456 174.700 0.025 0.000 1.085 22 T CA 0.933 63.041 62.100 0.014 0.000 1.125 22 T CB -0.267 68.619 68.868 0.030 0.000 0.874 22 T HN 0.458 nan 8.240 nan 0.000 0.494 32 D N 0.538 120.938 120.400 -0.000 0.000 2.323 32 D HA 0.030 4.669 4.640 -0.002 0.000 0.209 32 D C 1.553 177.895 176.300 0.069 0.000 0.973 32 D CA 0.372 54.388 54.000 0.028 0.000 0.874 32 D CB 0.340 41.143 40.800 0.005 0.000 0.930 32 D HN -0.001 nan 8.370 nan 0.000 0.521 33 L N 0.206 121.472 121.223 0.072 0.000 2.270 33 L HA 0.117 4.455 4.340 -0.002 0.000 0.210 33 L C 1.609 178.546 176.870 0.113 0.000 1.104 33 L CA 1.098 55.987 54.840 0.082 0.000 0.804 33 L CB -0.065 42.034 42.059 0.066 0.000 0.937 33 L HN 0.037 nan 8.230 nan 0.000 0.450 34 I N -0.985 119.670 120.570 0.141 0.000 2.252 34 I HA -0.301 3.868 4.170 -0.002 0.000 0.245 34 I C 2.309 178.523 176.117 0.161 0.000 1.102 34 I CA 1.357 62.754 61.300 0.162 0.000 1.385 34 I CB -0.243 37.897 38.000 0.234 0.000 1.064 34 I HN 0.196 nan 8.210 nan 0.000 0.414 35 I N 0.800 121.480 120.570 0.182 0.000 2.090 35 I HA -0.312 3.857 4.170 -0.002 0.000 0.236 35 I C 2.838 179.053 176.117 0.162 0.000 1.064 35 I CA 1.870 63.250 61.300 0.135 0.000 1.324 35 I CB -0.528 37.554 38.000 0.138 0.000 1.044 35 I HN 0.302 nan 8.210 nan 0.000 0.399 36 S N 0.930 116.752 115.700 0.203 0.000 2.423 36 S HA -0.198 4.271 4.470 -0.002 0.000 0.238 36 S C 1.795 176.589 174.600 0.324 0.000 1.028 36 S CA 1.324 59.689 58.200 0.276 0.000 1.000 36 S CB -0.778 62.488 63.200 0.111 0.000 0.797 36 S HN 0.437 nan 8.310 nan 0.000 0.487 37 I N 0.557 121.254 120.570 0.213 0.000 2.594 37 I HA 0.058 4.227 4.170 -0.002 0.000 0.237 37 I C 2.425 178.660 176.117 0.196 0.000 1.071 37 I CA 0.512 61.923 61.300 0.185 0.000 1.427 37 I CB -0.346 37.735 38.000 0.136 0.000 1.218 37 I HN 0.215 nan 8.210 nan 0.000 0.444 38 L N 1.014 122.343 121.223 0.177 0.000 2.042 38 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 38 L C 2.420 179.489 176.870 0.332 0.000 1.076 38 L CA 1.397 56.387 54.840 0.251 0.000 0.749 38 L CB -0.653 41.555 42.059 0.248 0.000 0.893 38 L HN 0.270 nan 8.230 nan 0.000 0.432 39 A N -1.556 121.263 122.820 -0.001 0.000 2.252 39 A HA -0.053 4.266 4.320 -0.002 0.000 0.207 39 A C 0.540 177.820 177.584 -0.507 0.000 1.194 39 A CA 0.484 52.294 52.037 -0.378 0.000 0.809 39 A CB -0.771 17.868 19.000 -0.601 0.000 0.814 39 A HN 0.564 nan 8.150 nan 0.000 0.482 40 H N -0.881 118.262 119.070 0.122 0.000 2.750 40 H HA 0.307 4.862 4.556 -0.002 0.000 0.239 40 H C -0.476 174.925 175.328 0.122 0.000 1.210 40 H CA -0.424 55.682 56.048 0.097 0.000 0.936 40 H CB 0.473 30.268 29.762 0.054 0.000 2.074 40 H HN 0.111 nan 8.280 nan 0.000 0.622 41 R N 0.963 121.605 120.500 0.237 0.000 2.621 41 R HA 0.318 4.657 4.340 -0.002 0.000 0.284 41 R C -0.289 176.096 176.300 0.141 0.000 0.998 41 R CA -0.603 55.598 56.100 0.169 0.000 0.895 41 R CB 1.799 32.184 30.300 0.140 0.000 1.195 41 R HN 0.344 nan 8.270 nan 0.000 0.450 42 S N 0.576 116.323 115.700 0.079 0.000 2.579 42 S HA 0.121 4.590 4.470 -0.002 0.000 0.275 42 S C 1.451 176.019 174.600 -0.054 0.000 1.345 42 S CA 0.058 58.276 58.200 0.030 0.000 1.031 42 S CB 1.273 64.487 63.200 0.023 0.000 0.892 42 S HN 0.685 nan 8.310 nan 0.000 0.529 43 A N 1.404 124.144 122.820 -0.132 0.000 2.042 43 A HA -0.145 4.173 4.320 -0.002 0.000 0.222 43 A C 2.180 179.675 177.584 -0.148 0.000 1.167 43 A CA 1.614 53.513 52.037 -0.229 0.000 0.649 43 A CB -0.721 18.135 19.000 -0.240 0.000 0.809 43 A HN 0.871 nan 8.150 nan 0.000 0.457 44 E N -0.362 119.787 120.200 -0.084 0.000 2.112 44 E HA -0.120 4.229 4.350 -0.002 0.000 0.190 44 E C 2.219 178.794 176.600 -0.042 0.000 0.979 44 E CA 0.985 57.350 56.400 -0.058 0.000 0.814 44 E CB -0.247 29.433 29.700 -0.034 0.000 0.762 44 E HN 0.816 nan 8.360 nan 0.000 0.460 45 Q N 0.039 119.823 119.800 -0.027 0.000 2.079 45 Q HA -0.050 4.289 4.340 -0.002 0.000 0.200 45 Q C 2.225 178.218 176.000 -0.011 0.000 0.974 45 Q CA 0.894 56.695 55.803 -0.003 0.000 0.840 45 Q CB -0.072 28.680 28.738 0.023 0.000 0.898 45 Q HN 0.128 nan 8.270 nan 0.000 0.430 46 R N 0.853 121.325 120.500 -0.046 0.000 2.096 46 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 46 R C 2.223 178.480 176.300 -0.072 0.000 1.127 46 R CA 1.064 57.124 56.100 -0.067 0.000 0.968 46 R CB -0.215 29.987 30.300 -0.163 0.000 0.861 46 R HN 0.152 nan 8.270 nan 0.000 0.440 47 K N 1.010 121.360 120.400 -0.084 0.000 2.097 47 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 47 K C 1.883 178.463 176.600 -0.033 0.000 1.050 47 K CA 1.089 57.331 56.287 -0.074 0.000 0.938 47 K CB 0.183 32.634 32.500 -0.082 0.000 0.718 47 K HN -0.009 nan 8.250 nan 0.000 0.442 48 V N 1.499 121.404 119.914 -0.015 0.000 2.407 48 V HA -0.192 3.927 4.120 -0.002 0.000 0.245 48 V C 2.223 178.341 176.094 0.041 0.000 1.041 48 V CA 1.361 63.668 62.300 0.012 0.000 1.040 48 V CB -0.266 31.565 31.823 0.014 0.000 0.671 48 V HN 0.303 nan 8.190 nan 0.000 0.455 49 I N -0.200 120.396 120.570 0.042 0.000 2.264 49 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 49 I C 2.760 178.945 176.117 0.113 0.000 1.111 49 I CA 1.637 62.985 61.300 0.080 0.000 1.382 49 I CB -0.437 37.604 38.000 0.067 0.000 1.060 49 I HN 0.266 nan 8.210 nan 0.000 0.418 50 R N 0.149 120.682 120.500 0.056 0.000 2.062 50 R HA -0.215 4.124 4.340 -0.002 0.000 0.231 50 R C 2.321 178.719 176.300 0.163 0.000 1.136 50 R CA 1.443 57.580 56.100 0.061 0.000 0.948 50 R CB -0.451 29.835 30.300 -0.023 0.000 0.845 50 R HN 0.228 nan 8.270 nan 0.000 0.430 51 Q N 0.984 120.846 119.800 0.102 0.000 1.998 51 Q HA -0.220 4.119 4.340 -0.002 0.000 0.209 51 Q C 2.021 178.122 176.000 0.167 0.000 1.002 51 Q CA 2.568 58.442 55.803 0.118 0.000 0.858 51 Q CB -0.663 28.110 28.738 0.059 0.000 0.932 51 Q HN 0.358 nan 8.270 nan 0.000 0.416 52 A N -0.811 122.088 122.820 0.132 0.000 1.958 52 A HA -0.248 4.071 4.320 -0.002 0.000 0.221 52 A C 2.106 179.787 177.584 0.162 0.000 1.178 52 A CA 1.924 54.028 52.037 0.111 0.000 0.642 52 A CB -1.206 17.852 19.000 0.096 0.000 0.816 52 A HN 0.681 nan 8.150 nan 0.000 0.453 53 Y N -0.663 119.721 120.300 0.141 0.000 2.242 53 Y HA -0.180 4.369 4.550 -0.002 0.000 0.291 53 Y C 2.337 178.399 175.900 0.270 0.000 1.137 53 Y CA 2.187 60.445 58.100 0.263 0.000 1.181 53 Y CB -0.555 38.040 38.460 0.224 0.000 0.989 53 Y HN 0.576 nan 8.280 nan 0.000 0.527 54 H N -0.069 119.221 119.070 0.367 0.000 2.357 54 H HA -0.068 4.487 4.556 -0.002 0.000 0.301 54 H C 1.990 177.370 175.328 0.086 0.000 1.082 54 H CA 2.296 58.488 56.048 0.240 0.000 1.342 54 H CB 0.040 29.897 29.762 0.158 0.000 1.389 54 H HN 0.467 nan 8.280 nan 0.000 0.511 55 E N -0.963 119.266 120.200 0.048 0.000 2.072 55 E HA -0.104 4.244 4.350 -0.002 0.000 0.190 55 E C 2.002 178.492 176.600 -0.183 0.000 0.982 55 E CA 1.495 57.854 56.400 -0.068 0.000 0.803 55 E CB 0.065 29.758 29.700 -0.011 0.000 0.755 55 E HN 0.446 nan 8.360 nan 0.000 0.453 56 T N -0.040 114.356 114.554 -0.263 0.000 2.915 56 T HA -0.116 4.233 4.350 -0.002 0.000 0.269 56 T C 0.598 174.810 174.700 -0.814 0.000 1.071 56 T CA 1.092 62.850 62.100 -0.569 0.000 1.132 56 T CB -0.076 68.322 68.868 -0.784 0.000 0.878 56 T HN 0.216 nan 8.240 nan 0.000 0.479 57 Y N -0.410 119.734 120.300 -0.259 0.000 2.707 57 Y HA 0.465 5.014 4.550 -0.002 0.000 0.249 57 Y C 1.477 177.244 175.900 -0.222 0.000 1.166 57 Y CA -1.106 56.830 58.100 -0.274 0.000 1.184 57 Y CB 0.023 38.205 38.460 -0.462 0.000 1.240 57 Y HN 0.157 nan 8.280 nan 0.000 0.547 58 G N 1.608 110.297 108.800 -0.184 0.000 2.421 58 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.300 58 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.300 58 G C 0.024 174.787 174.900 -0.229 0.000 0.974 58 G CA 1.322 46.251 45.100 -0.285 0.000 1.062 58 G HN 0.498 nan 8.290 nan 0.000 0.514 59 E N -0.889 119.216 120.200 -0.159 0.000 2.388 59 E HA 0.366 4.715 4.350 -0.002 0.000 0.281 59 E C -1.655 175.273 176.600 0.545 0.000 1.046 59 E CA -0.900 55.609 56.400 0.181 0.000 0.825 59 E CB 1.085 30.893 29.700 0.180 0.000 1.243 59 E HN 0.054 nan 8.360 nan 0.000 0.438 60 D N 2.532 123.214 120.400 0.469 0.000 2.264 60 D HA 0.109 4.748 4.640 -0.002 0.000 0.250 60 D C 0.935 177.273 176.300 0.064 0.000 1.113 60 D CA -0.378 53.799 54.000 0.295 0.000 0.871 60 D CB 1.455 42.313 40.800 0.096 0.000 1.167 60 D HN 0.451 nan 8.370 nan 0.000 0.447 61 L N 3.954 125.008 121.223 -0.282 0.000 2.127 61 L HA -0.043 4.296 4.340 -0.002 0.000 0.211 61 L C 1.290 177.999 176.870 -0.268 0.000 1.089 61 L CA 1.698 56.151 54.840 -0.646 0.000 0.757 61 L CB -0.160 41.393 42.059 -0.843 0.000 0.899 61 L HN 0.644 nan 8.230 nan 0.000 0.434 62 L N -0.733 120.395 121.223 -0.157 0.000 2.629 62 L HA 0.030 4.369 4.340 -0.002 0.000 0.230 62 L C 2.101 178.939 176.870 -0.054 0.000 1.151 62 L CA 0.048 54.828 54.840 -0.099 0.000 0.924 62 L CB -0.500 41.504 42.059 -0.092 0.000 1.137 62 L HN 0.295 nan 8.230 nan 0.000 0.457 63 K N 0.500 120.881 120.400 -0.030 0.000 2.001 63 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 63 K C 2.043 178.642 176.600 -0.002 0.000 1.048 63 K CA 1.810 58.096 56.287 -0.001 0.000 0.932 63 K CB -0.031 32.489 32.500 0.033 0.000 0.715 63 K HN 0.076 nan 8.250 nan 0.000 0.437 64 T N 0.246 114.799 114.554 -0.001 0.000 3.051 64 T HA 0.013 4.362 4.350 -0.002 0.000 0.269 64 T C 1.291 175.989 174.700 -0.004 0.000 1.127 64 T CA 0.663 62.765 62.100 0.003 0.000 1.107 64 T CB 0.025 68.900 68.868 0.010 0.000 0.898 64 T HN 0.215 nan 8.240 nan 0.000 0.517 65 L N 0.306 121.519 121.223 -0.018 0.000 2.766 65 L HA 0.388 4.727 4.340 -0.002 0.000 0.242 65 L C 0.684 177.541 176.870 -0.022 0.000 1.136 65 L CA -0.385 54.442 54.840 -0.022 0.000 0.933 65 L CB 0.258 42.292 42.059 -0.041 0.000 1.241 65 L HN 0.157 nan 8.230 nan 0.000 0.522 71 N N 0.422 119.111 118.700 -0.018 0.000 2.249 71 N HA 0.311 5.050 4.740 -0.002 0.000 0.296 71 N C -0.182 175.287 175.510 -0.069 0.000 1.051 71 N CA -0.426 52.609 53.050 -0.025 0.000 0.815 71 N CB 1.949 40.456 38.487 0.033 0.000 1.487 71 N HN 0.516 nan 8.380 nan 0.000 0.475 72 D N 1.427 121.714 120.400 -0.188 0.000 2.170 72 D HA -0.199 4.440 4.640 -0.002 0.000 0.193 72 D C 1.346 177.495 176.300 -0.252 0.000 1.004 72 D CA 1.498 55.232 54.000 -0.442 0.000 0.860 72 D CB -0.153 40.042 40.800 -1.007 0.000 0.931 72 D HN 0.575 nan 8.370 nan 0.000 0.448 73 F N 1.511 121.370 119.950 -0.152 0.000 2.102 73 F HA -0.119 4.407 4.527 -0.002 0.000 0.298 73 F C 2.080 177.903 175.800 0.037 0.000 1.105 73 F CA 1.424 59.461 58.000 0.062 0.000 1.239 73 F CB -0.184 38.855 39.000 0.066 0.000 0.991 73 F HN -0.043 nan 8.300 nan 0.000 0.474 74 E N -0.232 119.952 120.200 -0.026 0.000 2.051 74 E HA -0.281 4.067 4.350 -0.002 0.000 0.192 74 E C 2.234 178.755 176.600 -0.132 0.000 0.991 74 E CA 1.245 57.578 56.400 -0.113 0.000 0.799 74 E CB -0.319 29.381 29.700 0.000 0.000 0.748 74 E HN 0.186 nan 8.360 nan 0.000 0.449 75 R N 1.421 121.870 120.500 -0.086 0.000 2.091 75 R HA -0.149 4.189 4.340 -0.002 0.000 0.238 75 R C 2.019 178.296 176.300 -0.040 0.000 1.136 75 R CA 1.812 57.877 56.100 -0.057 0.000 0.959 75 R CB -0.696 29.567 30.300 -0.061 0.000 0.856 75 R HN 0.163 nan 8.270 nan 0.000 0.437 76 A N 0.638 123.430 122.820 -0.046 0.000 1.930 76 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 76 A C 2.090 179.638 177.584 -0.059 0.000 1.175 76 A CA 1.421 53.454 52.037 -0.006 0.000 0.627 76 A CB -0.445 18.590 19.000 0.059 0.000 0.815 76 A HN 0.304 nan 8.150 nan 0.000 0.443 77 I N -0.387 120.050 120.570 -0.222 0.000 2.179 77 I HA -0.211 3.958 4.170 -0.002 0.000 0.242 77 I C 2.468 178.567 176.117 -0.029 0.000 1.088 77 I CA 1.325 62.522 61.300 -0.172 0.000 1.357 77 I CB -1.431 36.383 38.000 -0.310 0.000 1.051 77 I HN 0.395 nan 8.210 nan 0.000 0.409 78 L N 1.059 122.249 121.223 -0.054 0.000 1.970 78 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 78 L C 2.372 179.244 176.870 0.002 0.000 1.071 78 L CA 1.945 56.767 54.840 -0.030 0.000 0.751 78 L CB -0.904 41.137 42.059 -0.031 0.000 0.889 78 L HN 0.050 nan 8.230 nan 0.000 0.432 79 L N -0.962 120.282 121.223 0.036 0.000 2.079 79 L HA -0.266 4.073 4.340 -0.002 0.000 0.210 79 L C 2.353 179.277 176.870 0.090 0.000 1.081 79 L CA 2.078 56.954 54.840 0.061 0.000 0.752 79 L CB -1.392 40.718 42.059 0.085 0.000 0.896 79 L HN 0.604 nan 8.230 nan 0.000 0.433 80 W N -0.015 121.244 121.300 -0.067 0.000 2.418 80 W HA -0.156 4.503 4.660 -0.002 0.000 0.292 80 W C 1.649 178.127 176.519 -0.068 0.000 1.213 80 W CA 1.628 58.931 57.345 -0.071 0.000 1.283 80 W CB 0.003 29.409 29.460 -0.091 0.000 1.119 80 W HN 0.152 nan 8.180 nan 0.000 0.542 81 T N 1.746 116.231 114.554 -0.116 0.000 3.067 81 T HA 0.099 4.447 4.350 -0.002 0.000 0.257 81 T C 1.008 175.587 174.700 -0.203 0.000 1.105 81 T CA 0.157 62.131 62.100 -0.210 0.000 1.104 81 T CB -0.070 68.748 68.868 -0.084 0.000 0.925 81 T HN -0.135 nan 8.240 nan 0.000 0.498 82 L N 1.580 122.711 121.223 -0.154 0.000 2.453 82 L HA 0.232 4.571 4.340 -0.002 0.000 0.261 82 L C 0.637 177.410 176.870 -0.163 0.000 1.179 82 L CA -0.460 54.302 54.840 -0.129 0.000 0.813 82 L CB 0.527 42.539 42.059 -0.079 0.000 1.110 82 L HN 0.150 nan 8.230 nan 0.000 0.466 83 E N 2.818 122.937 120.200 -0.134 0.000 2.373 83 E HA 0.035 4.384 4.350 -0.002 0.000 0.267 83 E C -1.449 175.092 176.600 -0.098 0.000 1.032 83 E CA -1.493 54.826 56.400 -0.135 0.000 0.889 83 E CB 0.687 30.315 29.700 -0.121 0.000 0.984 83 E HN 0.385 nan 8.360 nan 0.000 0.425 84 P HA -0.288 nan 4.420 nan 0.000 0.220 84 P C 1.246 178.555 177.300 0.015 0.000 1.155 84 P CA 1.831 64.909 63.100 -0.036 0.000 0.880 84 P CB 0.081 31.768 31.700 -0.021 0.000 0.790 85 G N -0.096 108.715 108.800 0.019 0.000 2.433 85 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.216 85 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.216 85 G C 1.704 176.636 174.900 0.053 0.000 1.186 85 G CA 0.902 46.039 45.100 0.063 0.000 0.779 85 G HN 0.331 nan 8.290 nan 0.000 0.543 86 E N -0.029 120.174 120.200 0.005 0.000 2.077 86 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 86 E C 2.504 179.122 176.600 0.030 0.000 0.989 86 E CA 0.668 57.067 56.400 -0.002 0.000 0.800 86 E CB -0.135 29.534 29.700 -0.052 0.000 0.746 86 E HN 0.373 nan 8.360 nan 0.000 0.452 87 R N 0.569 121.080 120.500 0.018 0.000 2.096 87 R HA -0.192 4.146 4.340 -0.002 0.000 0.240 87 R C 1.553 177.904 176.300 0.084 0.000 1.139 87 R CA 2.119 58.241 56.100 0.038 0.000 0.952 87 R CB -0.217 30.093 30.300 0.017 0.000 0.854 87 R HN 0.190 nan 8.270 nan 0.000 0.436 88 D N 0.126 120.583 120.400 0.095 0.000 2.144 88 D HA -0.100 4.539 4.640 -0.002 0.000 0.200 88 D C 1.740 178.149 176.300 0.182 0.000 0.978 88 D CA 1.353 55.429 54.000 0.127 0.000 0.833 88 D CB -0.222 40.648 40.800 0.117 0.000 0.961 88 D HN 0.402 nan 8.370 nan 0.000 0.470 89 A N 0.967 123.913 122.820 0.210 0.000 1.877 89 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 89 A C 2.170 179.957 177.584 0.339 0.000 1.186 89 A CA 1.070 53.322 52.037 0.357 0.000 0.620 89 A CB -0.736 18.438 19.000 0.289 0.000 0.822 89 A HN 0.253 nan 8.150 nan 0.000 0.443 90 L N -0.157 121.205 121.223 0.231 0.000 2.017 90 L HA -0.124 4.214 4.340 -0.002 0.000 0.208 90 L C 2.273 179.239 176.870 0.161 0.000 1.073 90 L CA 1.813 56.779 54.840 0.211 0.000 0.745 90 L CB -0.567 41.568 42.059 0.127 0.000 0.894 90 L HN 0.394 nan 8.230 nan 0.000 0.432 91 L N -0.508 120.802 121.223 0.145 0.000 2.046 91 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 91 L C 2.702 179.657 176.870 0.143 0.000 1.077 91 L CA 1.245 56.162 54.840 0.129 0.000 0.747 91 L CB -0.981 41.154 42.059 0.126 0.000 0.896 91 L HN 0.406 nan 8.230 nan 0.000 0.432 92 A N -0.061 122.868 122.820 0.182 0.000 1.902 92 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 92 A C 2.184 179.887 177.584 0.198 0.000 1.181 92 A CA 1.962 54.114 52.037 0.192 0.000 0.623 92 A CB -0.810 18.319 19.000 0.215 0.000 0.818 92 A HN 0.515 nan 8.150 nan 0.000 0.443 93 N N -0.100 118.716 118.700 0.193 0.000 2.069 93 N HA -0.204 4.535 4.740 -0.002 0.000 0.191 93 N C 1.677 177.179 175.510 -0.013 0.000 1.031 93 N CA 1.830 54.864 53.050 -0.027 0.000 0.852 93 N CB -0.216 37.946 38.487 -0.542 0.000 1.018 93 N HN 0.659 nan 8.380 nan 0.000 0.423 94 E N 0.436 120.652 120.200 0.027 0.000 2.085 94 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 94 E C 2.050 178.685 176.600 0.058 0.000 0.994 94 E CA 1.091 57.510 56.400 0.032 0.000 0.801 94 E CB -0.177 29.552 29.700 0.048 0.000 0.743 94 E HN 0.457 nan 8.360 nan 0.000 0.453 95 A N 1.123 124.002 122.820 0.099 0.000 1.933 95 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 95 A C 2.359 180.063 177.584 0.199 0.000 1.175 95 A CA 1.918 54.042 52.037 0.146 0.000 0.628 95 A CB -0.743 18.361 19.000 0.173 0.000 0.814 95 A HN 0.220 nan 8.150 nan 0.000 0.444 96 T N -0.127 114.521 114.554 0.156 0.000 2.942 96 T HA -0.044 4.305 4.350 -0.002 0.000 0.265 96 T C 1.835 176.557 174.700 0.037 0.000 1.062 96 T CA 1.077 63.271 62.100 0.158 0.000 1.139 96 T CB -0.089 68.890 68.868 0.186 0.000 0.883 96 T HN 0.365 nan 8.240 nan 0.000 0.468 97 K N 1.525 121.906 120.400 -0.031 0.000 2.074 97 K HA -0.025 4.293 4.320 -0.002 0.000 0.209 97 K C 0.992 177.527 176.600 -0.110 0.000 1.048 97 K CA 1.156 57.360 56.287 -0.138 0.000 0.926 97 K CB -0.066 32.384 32.500 -0.084 0.000 0.713 97 K HN 0.314 nan 8.250 nan 0.000 0.444 98 R N -0.420 120.075 120.500 -0.009 0.000 2.681 98 R HA 0.105 4.444 4.340 -0.002 0.000 0.277 98 R C -1.068 175.275 176.300 0.073 0.000 1.563 98 R CA -0.451 55.654 56.100 0.007 0.000 1.673 98 R CB 0.239 30.528 30.300 -0.018 0.000 1.258 98 R HN 0.065 nan 8.270 nan 0.000 0.650 99 W N 2.457 123.715 121.300 -0.071 0.000 2.184 99 W HA 0.288 4.947 4.660 -0.002 0.000 0.338 99 W C 0.042 176.520 176.519 -0.068 0.000 1.257 99 W CA 0.622 57.938 57.345 -0.047 0.000 1.243 99 W CB 1.069 30.519 29.460 -0.016 0.000 1.122 99 W HN 0.249 nan 8.180 nan 0.000 0.585 100 T N 0.464 114.322 114.554 -1.160 0.000 2.889 100 T HA 0.227 4.576 4.350 -0.002 0.000 0.315 100 T C 0.386 173.902 174.700 -1.974 0.000 1.291 100 T CA -0.450 60.919 62.100 -1.218 0.000 1.028 100 T CB 1.259 69.779 68.868 -0.580 0.000 1.235 100 T HN 0.340 nan 8.240 nan 0.000 0.491 101 S N 1.150 115.881 115.700 -1.615 0.000 2.423 101 S HA -0.153 4.316 4.470 -0.002 0.000 0.238 101 S C 2.032 176.194 174.600 -0.730 0.000 1.028 101 S CA 1.746 59.108 58.200 -1.398 0.000 1.000 101 S CB -0.587 61.936 63.200 -1.127 0.000 0.797 101 S HN 0.773 nan 8.310 nan 0.000 0.487 102 S N 1.386 116.743 115.700 -0.573 0.000 2.436 102 S HA 0.024 4.493 4.470 -0.002 0.000 0.228 102 S C 0.869 175.331 174.600 -0.229 0.000 1.014 102 S CA 0.002 58.024 58.200 -0.296 0.000 0.950 102 S CB -0.336 62.725 63.200 -0.232 0.000 0.784 102 S HN 0.525 nan 8.310 nan 0.000 0.504 103 N N 2.258 120.744 118.700 -0.356 0.000 2.452 103 N HA 0.044 4.783 4.740 -0.002 0.000 0.266 103 N C 0.008 175.527 175.510 0.014 0.000 1.175 103 N CA 0.375 53.327 53.050 -0.162 0.000 0.945 103 N CB 0.609 38.983 38.487 -0.187 0.000 1.063 103 N HN 0.395 nan 8.380 nan 0.000 0.472 104 Q N 2.356 122.205 119.800 0.081 0.000 2.139 104 Q HA 0.131 4.470 4.340 -0.002 0.000 0.219 104 Q C 1.430 177.504 176.000 0.123 0.000 0.805 104 Q CA -0.190 55.685 55.803 0.120 0.000 1.024 104 Q CB 0.775 29.575 28.738 0.103 0.000 1.163 104 Q HN 0.415 nan 8.270 nan 0.000 0.485 105 V N 0.879 120.879 119.914 0.143 0.000 2.407 105 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 105 V C 2.097 178.266 176.094 0.126 0.000 1.055 105 V CA 1.670 64.058 62.300 0.147 0.000 1.049 105 V CB -0.405 31.505 31.823 0.145 0.000 0.662 105 V HN 0.429 nan 8.190 nan 0.000 0.455 106 L N -0.772 120.538 121.223 0.144 0.000 2.042 106 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 106 L C 2.611 179.521 176.870 0.067 0.000 1.076 106 L CA 1.845 56.753 54.840 0.113 0.000 0.749 106 L CB -0.601 41.537 42.059 0.132 0.000 0.893 106 L HN 0.369 nan 8.230 nan 0.000 0.432 107 M N 0.234 119.867 119.600 0.054 0.000 2.086 107 M HA -0.241 4.238 4.480 -0.002 0.000 0.261 107 M C 2.091 178.343 176.300 -0.079 0.000 1.067 107 M CA 1.938 57.225 55.300 -0.020 0.000 1.116 107 M CB -0.590 31.975 32.600 -0.058 0.000 1.348 107 M HN 0.303 nan 8.290 nan 0.000 0.407 108 E N -0.328 119.819 120.200 -0.088 0.000 2.033 108 E HA -0.192 4.156 4.350 -0.002 0.000 0.199 108 E C 1.859 178.473 176.600 0.023 0.000 1.011 108 E CA 2.278 58.619 56.400 -0.099 0.000 0.815 108 E CB -0.116 29.622 29.700 0.063 0.000 0.755 108 E HN 0.407 nan 8.360 nan 0.000 0.451 109 V N 0.957 120.917 119.914 0.075 0.000 2.469 109 V HA -0.262 3.856 4.120 -0.002 0.000 0.251 109 V C 2.310 178.437 176.094 0.055 0.000 1.064 109 V CA 1.807 64.162 62.300 0.090 0.000 1.066 109 V CB -0.639 31.242 31.823 0.098 0.000 0.667 109 V HN 0.460 nan 8.190 nan 0.000 0.461 110 A N -1.699 121.136 122.820 0.024 0.000 2.021 110 A HA -0.126 4.193 4.320 -0.002 0.000 0.216 110 A C 2.095 179.676 177.584 -0.006 0.000 1.163 110 A CA 1.625 53.667 52.037 0.009 0.000 0.676 110 A CB -0.497 18.504 19.000 0.002 0.000 0.818 110 A HN 0.610 nan 8.150 nan 0.000 0.453 111 C N -1.293 117.989 119.300 -0.030 0.000 3.019 111 C HA 0.133 4.592 4.460 -0.002 0.000 0.295 111 C C 2.324 177.302 174.990 -0.020 0.000 1.256 111 C CA 0.904 59.895 59.018 -0.045 0.000 1.706 111 C CB -0.604 27.076 27.740 -0.099 0.000 2.153 111 C HN 0.716 nan 8.230 nan 0.000 0.618 112 T N -2.126 112.441 114.554 0.020 0.000 3.105 112 T HA 0.271 4.620 4.350 -0.002 0.000 0.253 112 T C 0.304 175.071 174.700 0.112 0.000 1.047 112 T CA 0.076 62.240 62.100 0.107 0.000 0.944 112 T CB 0.181 69.208 68.868 0.266 0.000 1.016 112 T HN 0.180 nan 8.240 nan 0.000 0.544 113 R N 2.373 122.911 120.500 0.064 0.000 2.668 113 R HA 0.613 4.952 4.340 -0.002 0.000 0.279 113 R C 0.462 176.767 176.300 0.007 0.000 0.976 113 R CA -0.485 55.644 56.100 0.047 0.000 0.978 113 R CB 1.158 31.487 30.300 0.048 0.000 1.133 113 R HN 0.406 nan 8.270 nan 0.000 0.484 114 T N -1.706 112.841 114.554 -0.010 0.000 2.788 114 T HA 0.115 4.464 4.350 -0.002 0.000 0.287 114 T C 1.010 175.663 174.700 -0.078 0.000 1.007 114 T CA -0.500 61.567 62.100 -0.054 0.000 1.005 114 T CB 0.985 69.816 68.868 -0.060 0.000 1.012 114 T HN 0.357 nan 8.240 nan 0.000 0.530 115 S N 0.837 116.447 115.700 -0.150 0.000 2.370 115 S HA -0.123 4.346 4.470 -0.002 0.000 0.226 115 S C 2.258 176.805 174.600 -0.088 0.000 1.033 115 S CA 1.762 59.838 58.200 -0.206 0.000 1.011 115 S CB -0.964 61.910 63.200 -0.544 0.000 0.852 115 S HN 0.886 nan 8.310 nan 0.000 0.457 116 T N 2.540 117.019 114.554 -0.126 0.000 2.708 116 T HA -0.144 4.205 4.350 -0.002 0.000 0.266 116 T C 1.924 176.440 174.700 -0.308 0.000 1.037 116 T CA 1.330 63.323 62.100 -0.177 0.000 1.146 116 T CB -0.347 68.409 68.868 -0.187 0.000 0.865 116 T HN 0.489 nan 8.240 nan 0.000 0.435 117 Q N 0.131 119.850 119.800 -0.136 0.000 2.124 117 Q HA -0.012 4.327 4.340 -0.002 0.000 0.202 117 Q C 2.289 178.298 176.000 0.016 0.000 0.977 117 Q CA 0.894 56.680 55.803 -0.027 0.000 0.850 117 Q CB -0.299 28.456 28.738 0.028 0.000 0.901 117 Q HN 0.298 nan 8.270 nan 0.000 0.429 118 L N 0.517 121.746 121.223 0.010 0.000 2.093 118 L HA -0.113 4.225 4.340 -0.002 0.000 0.208 118 L C 1.971 178.868 176.870 0.045 0.000 1.085 118 L CA 1.224 56.088 54.840 0.040 0.000 0.755 118 L CB -0.496 41.589 42.059 0.043 0.000 0.904 118 L HN 0.218 nan 8.230 nan 0.000 0.435 119 L N -1.017 120.229 121.223 0.038 0.000 2.017 119 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 119 L C 2.522 179.428 176.870 0.059 0.000 1.073 119 L CA 1.784 56.636 54.840 0.021 0.000 0.745 119 L CB -0.943 41.123 42.059 0.012 0.000 0.894 119 L HN 0.350 nan 8.230 nan 0.000 0.432 120 H N -0.095 119.001 119.070 0.042 0.000 2.387 120 H HA -0.030 4.525 4.556 -0.002 0.000 0.299 120 H C 2.212 177.554 175.328 0.024 0.000 1.099 120 H CA 1.263 57.326 56.048 0.025 0.000 1.315 120 H CB -0.746 29.030 29.762 0.024 0.000 1.380 120 H HN 0.524 nan 8.280 nan 0.000 0.513 121 A N 1.138 124.055 122.820 0.161 0.000 1.933 121 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 121 A C 2.493 180.141 177.584 0.107 0.000 1.175 121 A CA 1.443 53.558 52.037 0.130 0.000 0.628 121 A CB -0.336 18.732 19.000 0.113 0.000 0.814 121 A HN 0.333 nan 8.150 nan 0.000 0.444 122 R N -0.594 119.918 120.500 0.020 0.000 2.092 122 R HA -0.109 4.230 4.340 -0.002 0.000 0.231 122 R C 2.399 178.565 176.300 -0.224 0.000 1.119 122 R CA 1.582 57.612 56.100 -0.117 0.000 0.970 122 R CB -0.258 29.947 30.300 -0.159 0.000 0.864 122 R HN 0.696 nan 8.270 nan 0.000 0.440 123 Q N -0.046 119.708 119.800 -0.077 0.000 2.123 123 Q HA 0.003 4.342 4.340 -0.002 0.000 0.199 123 Q C 2.176 178.209 176.000 0.055 0.000 0.966 123 Q CA 1.242 57.032 55.803 -0.021 0.000 0.845 123 Q CB -0.025 28.758 28.738 0.074 0.000 0.907 123 Q HN 0.323 nan 8.270 nan 0.000 0.439 124 A N 0.168 123.028 122.820 0.068 0.000 1.969 124 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 124 A C 1.813 179.450 177.584 0.088 0.000 1.169 124 A CA 1.036 53.105 52.037 0.054 0.000 0.635 124 A CB -0.665 18.363 19.000 0.047 0.000 0.810 124 A HN 0.442 nan 8.150 nan 0.000 0.445 125 Y N -0.083 120.237 120.300 0.033 0.000 2.242 125 Y HA -0.207 4.342 4.550 -0.002 0.000 0.291 125 Y C 2.546 178.561 175.900 0.192 0.000 1.137 125 Y CA 1.998 60.189 58.100 0.153 0.000 1.181 125 Y CB -0.207 38.320 38.460 0.111 0.000 0.989 125 Y HN 0.467 nan 8.280 nan 0.000 0.527 126 H N -0.789 118.449 119.070 0.280 0.000 2.293 126 H HA -0.102 4.453 4.556 -0.002 0.000 0.300 126 H C 2.352 177.718 175.328 0.064 0.000 1.082 126 H CA 1.313 57.466 56.048 0.175 0.000 1.308 126 H CB -0.986 28.842 29.762 0.110 0.000 1.375 126 H HN 0.423 nan 8.280 nan 0.000 0.495 127 A N 0.811 123.724 122.820 0.154 0.000 1.902 127 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 127 A C 2.502 180.028 177.584 -0.096 0.000 1.181 127 A CA 1.870 53.918 52.037 0.019 0.000 0.623 127 A CB -0.431 18.566 19.000 -0.004 0.000 0.818 127 A HN 0.354 nan 8.150 nan 0.000 0.443 128 R N -2.494 117.868 120.500 -0.230 0.000 2.127 128 R HA -0.038 4.301 4.340 -0.002 0.000 0.217 128 R C 0.880 176.768 176.300 -0.686 0.000 1.074 128 R CA 1.249 57.030 56.100 -0.531 0.000 0.991 128 R CB -0.068 29.742 30.300 -0.816 0.000 0.895 128 R HN 0.579 nan 8.270 nan 0.000 0.450 129 Y N 0.319 120.539 120.300 -0.134 0.000 2.481 129 Y HA 0.295 4.844 4.550 -0.002 0.000 0.247 129 Y C 0.019 175.925 175.900 0.009 0.000 1.151 129 Y CA -0.652 57.376 58.100 -0.121 0.000 1.238 129 Y CB 0.881 39.139 38.460 -0.338 0.000 1.179 129 Y HN -0.148 nan 8.280 nan 0.000 0.524 130 K N 0.787 121.271 120.400 0.139 0.000 3.035 130 K HA -0.233 4.086 4.320 -0.002 0.000 0.262 130 K C -0.697 176.002 176.600 0.164 0.000 1.024 130 K CA 0.745 57.103 56.287 0.118 0.000 0.748 130 K CB -2.081 30.460 32.500 0.069 0.000 1.247 130 K HN 0.518 nan 8.250 nan 0.000 0.482 131 K N -0.892 119.686 120.400 0.297 0.000 2.571 131 K HA 0.391 4.710 4.320 -0.002 0.000 0.289 131 K C -0.393 176.519 176.600 0.519 0.000 1.028 131 K CA -0.654 55.820 56.287 0.312 0.000 0.895 131 K CB 1.594 34.283 32.500 0.316 0.000 1.534 131 K HN 0.081 nan 8.250 nan 0.000 0.421 132 S N 0.292 116.205 115.700 0.354 0.000 2.565 132 S HA 0.214 4.683 4.470 -0.002 0.000 0.290 132 S C 0.833 175.378 174.600 -0.092 0.000 1.150 132 S CA -0.737 57.640 58.200 0.296 0.000 1.058 132 S CB 1.240 64.601 63.200 0.267 0.000 1.032 132 S HN 0.675 nan 8.310 nan 0.000 0.510 133 L N 2.196 123.097 121.223 -0.537 0.000 2.043 133 L HA -0.059 4.280 4.340 -0.002 0.000 0.212 133 L C 2.156 178.800 176.870 -0.378 0.000 1.075 133 L CA 2.179 56.466 54.840 -0.922 0.000 0.752 133 L CB -1.394 40.202 42.059 -0.772 0.000 0.891 133 L HN 0.894 nan 8.230 nan 0.000 0.432 134 E N 0.205 120.280 120.200 -0.209 0.000 2.058 134 E HA -0.282 4.066 4.350 -0.002 0.000 0.194 134 E C 2.011 178.553 176.600 -0.096 0.000 0.997 134 E CA 1.808 58.136 56.400 -0.120 0.000 0.801 134 E CB -0.471 29.187 29.700 -0.069 0.000 0.746 134 E HN 0.826 nan 8.360 nan 0.000 0.450 135 E N 0.963 121.122 120.200 -0.068 0.000 2.077 135 E HA -0.249 4.100 4.350 -0.002 0.000 0.193 135 E C 1.343 177.902 176.600 -0.068 0.000 0.989 135 E CA 1.464 57.828 56.400 -0.060 0.000 0.800 135 E CB -0.209 29.468 29.700 -0.038 0.000 0.746 135 E HN 0.140 nan 8.360 nan 0.000 0.452 136 D N 0.891 121.266 120.400 -0.042 0.000 2.097 136 D HA -0.104 4.535 4.640 -0.002 0.000 0.197 136 D C 2.272 178.522 176.300 -0.084 0.000 0.984 136 D CA 1.296 55.283 54.000 -0.022 0.000 0.826 136 D CB -0.071 40.821 40.800 0.153 0.000 0.973 136 D HN 0.117 nan 8.370 nan 0.000 0.460 137 V N 1.657 121.516 119.914 -0.093 0.000 2.295 137 V HA -0.248 3.870 4.120 -0.002 0.000 0.246 137 V C 2.580 178.575 176.094 -0.166 0.000 1.049 137 V CA 1.908 64.132 62.300 -0.126 0.000 1.024 137 V CB -0.822 30.928 31.823 -0.121 0.000 0.648 137 V HN 0.172 nan 8.190 nan 0.000 0.447 138 A N -1.310 121.435 122.820 -0.125 0.000 1.933 138 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 138 A C 2.194 179.722 177.584 -0.094 0.000 1.175 138 A CA 2.072 54.045 52.037 -0.106 0.000 0.628 138 A CB -0.903 18.052 19.000 -0.076 0.000 0.814 138 A HN 0.761 nan 8.150 nan 0.000 0.444 139 H N -1.526 117.379 119.070 -0.276 0.000 2.326 139 H HA -0.124 4.431 4.556 -0.002 0.000 0.301 139 H C 1.503 176.621 175.328 -0.350 0.000 1.081 139 H CA 1.706 57.531 56.048 -0.371 0.000 1.334 139 H CB 0.065 29.467 29.762 -0.599 0.000 1.385 139 H HN 0.740 nan 8.280 nan 0.000 0.504 140 H N -0.433 118.518 119.070 -0.198 0.000 2.551 140 H HA 0.107 4.662 4.556 -0.002 0.000 0.271 140 H C 0.398 175.498 175.328 -0.379 0.000 0.984 140 H CA 0.247 56.125 56.048 -0.283 0.000 1.164 140 H CB 0.535 30.174 29.762 -0.206 0.000 1.437 140 H HN 0.221 nan 8.280 nan 0.000 0.550 141 T N -0.653 113.619 114.554 -0.470 0.000 2.952 141 T HA 0.523 4.872 4.350 -0.002 0.000 0.286 141 T C 0.442 174.836 174.700 -0.511 0.000 1.024 141 T CA -0.721 60.760 62.100 -1.032 0.000 1.029 141 T CB 2.357 70.526 68.868 -1.166 0.000 1.094 141 T HN 0.186 nan 8.240 nan 0.000 0.515 142 T N -2.237 112.064 114.554 -0.422 0.000 2.916 142 T HA 0.736 5.085 4.350 -0.002 0.000 0.292 142 T C 1.008 175.824 174.700 0.193 0.000 1.064 142 T CA -0.145 61.959 62.100 0.007 0.000 1.011 142 T CB 1.014 69.978 68.868 0.159 0.000 1.152 142 T HN 1.695 nan 8.240 nan 0.000 0.510 143 G N 1.720 110.599 108.800 0.133 0.000 2.632 143 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.322 143 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.322 143 G C 0.588 175.483 174.900 -0.008 0.000 1.326 143 G CA 0.922 46.075 45.100 0.089 0.000 0.986 143 G HN 0.855 nan 8.290 nan 0.000 0.541 144 D N 0.091 120.366 120.400 -0.208 0.000 2.144 144 D HA -0.041 4.598 4.640 -0.002 0.000 0.199 144 D C 2.433 178.577 176.300 -0.259 0.000 0.984 144 D CA 1.666 55.357 54.000 -0.516 0.000 0.834 144 D CB -0.269 39.753 40.800 -1.297 0.000 0.955 144 D HN 0.363 nan 8.370 nan 0.000 0.465 145 F N 1.232 121.289 119.950 0.179 0.000 2.095 145 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 145 F C 2.625 178.516 175.800 0.152 0.000 1.104 145 F CA 1.024 59.248 58.000 0.374 0.000 1.232 145 F CB -0.536 38.807 39.000 0.572 0.000 0.987 145 F HN -0.123 nan 8.300 nan 0.000 0.475 146 R N 0.992 121.587 120.500 0.159 0.000 2.081 146 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 146 R C 2.092 178.400 176.300 0.012 0.000 1.131 146 R CA 1.563 57.655 56.100 -0.014 0.000 0.960 146 R CB -0.197 30.053 30.300 -0.083 0.000 0.856 146 R HN 0.192 nan 8.270 nan 0.000 0.436 147 K N 0.185 120.593 120.400 0.014 0.000 2.074 147 K HA -0.196 4.123 4.320 -0.002 0.000 0.209 147 K C 2.043 178.676 176.600 0.054 0.000 1.048 147 K CA 1.612 57.905 56.287 0.010 0.000 0.926 147 K CB -0.239 32.245 32.500 -0.027 0.000 0.713 147 K HN 0.147 nan 8.250 nan 0.000 0.444 148 L N 1.012 122.310 121.223 0.125 0.000 2.068 148 L HA -0.041 4.298 4.340 -0.002 0.000 0.204 148 L C 1.864 178.789 176.870 0.092 0.000 1.076 148 L CA 1.303 56.227 54.840 0.140 0.000 0.753 148 L CB -0.293 41.904 42.059 0.230 0.000 0.910 148 L HN 0.097 nan 8.230 nan 0.000 0.439 149 L N -1.356 119.932 121.223 0.108 0.000 2.012 149 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 149 L C 2.444 179.322 176.870 0.015 0.000 1.073 149 L CA 1.304 56.184 54.840 0.067 0.000 0.748 149 L CB -0.832 41.272 42.059 0.075 0.000 0.891 149 L HN 0.140 nan 8.230 nan 0.000 0.431 150 V N -0.830 119.081 119.914 -0.005 0.000 2.261 150 V HA -0.274 3.844 4.120 -0.002 0.000 0.246 150 V C 2.579 178.669 176.094 -0.008 0.000 1.047 150 V CA 2.087 64.372 62.300 -0.024 0.000 1.015 150 V CB -0.481 31.321 31.823 -0.034 0.000 0.642 150 V HN 0.383 nan 8.190 nan 0.000 0.446 151 S N 0.058 115.762 115.700 0.008 0.000 2.383 151 S HA -0.159 4.310 4.470 -0.002 0.000 0.229 151 S C 1.886 176.495 174.600 0.015 0.000 1.030 151 S CA 1.607 59.815 58.200 0.014 0.000 1.002 151 S CB -0.382 62.833 63.200 0.025 0.000 0.829 151 S HN 0.454 nan 8.310 nan 0.000 0.467 152 L N 1.230 122.463 121.223 0.016 0.000 2.044 152 L HA -0.057 4.282 4.340 -0.002 0.000 0.205 152 L C 2.496 179.369 176.870 0.006 0.000 1.075 152 L CA 0.997 55.844 54.840 0.011 0.000 0.747 152 L CB -0.736 41.329 42.059 0.010 0.000 0.903 152 L HN 0.322 nan 8.230 nan 0.000 0.435 153 V N -3.702 116.210 119.914 -0.004 0.000 2.809 153 V HA -0.140 3.979 4.120 -0.002 0.000 0.256 153 V C 2.313 178.398 176.094 -0.015 0.000 1.080 153 V CA 1.771 64.061 62.300 -0.017 0.000 1.102 153 V CB -1.359 30.436 31.823 -0.048 0.000 0.705 153 V HN 0.602 nan 8.190 nan 0.000 0.475 154 T N -0.705 113.845 114.554 -0.006 0.000 3.067 154 T HA 0.097 4.446 4.350 -0.002 0.000 0.257 154 T C 1.112 175.836 174.700 0.041 0.000 1.105 154 T CA 0.578 62.680 62.100 0.004 0.000 1.104 154 T CB -0.626 68.240 68.868 -0.002 0.000 0.925 154 T HN 0.823 nan 8.240 nan 0.000 0.498 155 S N 1.000 116.728 115.700 0.047 0.000 2.568 155 S HA 0.222 4.691 4.470 -0.002 0.000 0.282 155 S C -0.631 174.054 174.600 0.142 0.000 1.338 155 S CA -0.707 57.538 58.200 0.074 0.000 1.045 155 S CB 0.126 63.350 63.200 0.040 0.000 0.873 155 S HN 0.460 nan 8.310 nan 0.000 0.516 156 Y N 2.153 122.451 120.300 -0.002 0.000 2.535 156 Y HA 0.372 4.921 4.550 -0.002 0.000 0.351 156 Y C 0.022 175.931 175.900 0.016 0.000 1.050 156 Y CA -0.898 57.200 58.100 -0.004 0.000 1.168 156 Y CB 0.344 38.802 38.460 -0.003 0.000 1.116 156 Y HN 0.775 nan 8.280 nan 0.000 0.654 157 R N 1.660 122.082 120.500 -0.130 0.000 2.697 157 R HA -0.039 4.300 4.340 -0.002 0.000 0.265 157 R C -0.653 175.555 176.300 -0.154 0.000 1.009 157 R CA 0.059 56.098 56.100 -0.102 0.000 1.099 157 R CB 0.405 30.654 30.300 -0.085 0.000 0.965 157 R HN 0.563 nan 8.270 nan 0.000 0.428 158 Y N 1.303 121.521 120.300 -0.138 0.000 2.346 158 Y HA -0.011 4.538 4.550 -0.002 0.000 0.330 158 Y C 0.433 176.263 175.900 -0.116 0.000 1.178 158 Y CA 0.088 58.115 58.100 -0.122 0.000 1.331 158 Y CB 0.856 39.276 38.460 -0.066 0.000 1.253 158 Y HN 0.628 nan 8.280 nan 0.000 0.529 159 E N 3.112 122.766 120.200 -0.910 0.000 2.562 159 E HA 0.201 4.550 4.350 -0.002 0.000 0.214 159 E C 0.707 176.870 176.600 -0.728 0.000 0.979 159 E CA -0.066 55.949 56.400 -0.643 0.000 1.002 159 E CB 0.516 29.979 29.700 -0.395 0.000 1.048 159 E HN 0.883 nan 8.360 nan 0.000 0.488 160 G N 0.958 108.900 108.800 -1.431 0.000 2.683 160 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.260 160 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.260 160 G C 0.288 175.100 174.900 -0.147 0.000 1.238 160 G CA -0.273 44.483 45.100 -0.573 0.000 0.934 160 G HN 0.006 nan 8.290 nan 0.000 0.534 161 D N -0.489 119.915 120.400 0.006 0.000 2.350 161 D HA 0.039 4.678 4.640 -0.002 0.000 0.213 161 D C 0.448 176.794 176.300 0.077 0.000 1.031 161 D CA 0.222 54.239 54.000 0.030 0.000 0.861 161 D CB 0.322 41.130 40.800 0.012 0.000 0.926 161 D HN 0.386 nan 8.370 nan 0.000 0.520 162 E N 0.533 120.818 120.200 0.142 0.000 2.534 162 E HA 0.083 4.432 4.350 -0.002 0.000 0.264 162 E C -0.349 176.295 176.600 0.073 0.000 0.981 162 E CA 0.464 56.925 56.400 0.101 0.000 0.948 162 E CB 0.872 30.631 29.700 0.098 0.000 0.934 162 E HN -0.168 nan 8.360 nan 0.000 0.459 163 V N 3.359 123.295 119.914 0.037 0.000 2.686 163 V HA 0.235 4.354 4.120 -0.002 0.000 0.306 163 V C -0.535 175.563 176.094 0.007 0.000 1.065 163 V CA -0.997 61.315 62.300 0.021 0.000 0.894 163 V CB 2.053 33.886 31.823 0.016 0.000 1.004 163 V HN 0.603 nan 8.190 nan 0.000 0.424 164 N N 5.189 123.888 118.700 -0.002 0.000 2.801 164 N HA 0.216 4.955 4.740 -0.002 0.000 0.235 164 N C 0.985 176.489 175.510 -0.009 0.000 1.069 164 N CA -0.467 52.578 53.050 -0.008 0.000 0.946 164 N CB 1.124 39.602 38.487 -0.015 0.000 1.212 164 N HN 0.561 nan 8.380 nan 0.000 0.509 165 M N 0.906 120.503 119.600 -0.005 0.000 2.195 165 M HA -0.127 4.352 4.480 -0.002 0.000 0.260 165 M C 1.461 177.757 176.300 -0.007 0.000 1.066 165 M CA 1.357 56.654 55.300 -0.005 0.000 1.089 165 M CB -1.279 31.319 32.600 -0.003 0.000 1.377 165 M HN 0.347 nan 8.290 nan 0.000 0.411 166 T N 1.084 115.633 114.554 -0.008 0.000 2.708 166 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 166 T C 1.868 176.564 174.700 -0.006 0.000 1.037 166 T CA 1.142 63.237 62.100 -0.008 0.000 1.146 166 T CB -0.429 68.434 68.868 -0.008 0.000 0.865 166 T HN 0.235 nan 8.240 nan 0.000 0.435 167 L N 1.430 122.647 121.223 -0.009 0.000 2.093 167 L HA 0.147 4.486 4.340 -0.002 0.000 0.208 167 L C 2.639 179.503 176.870 -0.010 0.000 1.085 167 L CA 1.606 56.440 54.840 -0.009 0.000 0.755 167 L CB -1.064 40.986 42.059 -0.015 0.000 0.904 167 L HN 0.242 nan 8.230 nan 0.000 0.435 168 A N -0.592 122.219 122.820 -0.014 0.000 1.908 168 A HA -0.303 4.016 4.320 -0.002 0.000 0.218 168 A C 2.462 180.047 177.584 0.003 0.000 1.181 168 A CA 2.161 54.186 52.037 -0.019 0.000 0.627 168 A CB -0.594 18.395 19.000 -0.018 0.000 0.818 168 A HN 0.504 nan 8.150 nan 0.000 0.445 169 K N -0.462 119.941 120.400 0.005 0.000 2.103 169 K HA -0.144 4.175 4.320 -0.002 0.000 0.204 169 K C 2.229 178.845 176.600 0.027 0.000 1.052 169 K CA 1.355 57.648 56.287 0.010 0.000 0.945 169 K CB -0.180 32.315 32.500 -0.010 0.000 0.722 169 K HN 0.683 nan 8.250 nan 0.000 0.443 170 Q N 0.337 120.151 119.800 0.022 0.000 2.046 170 Q HA -0.159 4.180 4.340 -0.002 0.000 0.200 170 Q C 1.808 177.842 176.000 0.056 0.000 0.975 170 Q CA 1.512 57.335 55.803 0.033 0.000 0.836 170 Q CB -0.076 28.674 28.738 0.020 0.000 0.896 170 Q HN 0.420 nan 8.270 nan 0.000 0.428 171 E N 0.896 121.123 120.200 0.044 0.000 2.208 171 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 171 E C 1.991 178.657 176.600 0.111 0.000 0.988 171 E CA 0.695 57.127 56.400 0.054 0.000 0.828 171 E CB -0.062 29.643 29.700 0.008 0.000 0.763 171 E HN 0.351 nan 8.360 nan 0.000 0.478 172 A N 1.852 124.750 122.820 0.130 0.000 1.930 172 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 172 A C 2.041 179.833 177.584 0.347 0.000 1.175 172 A CA 1.201 53.399 52.037 0.268 0.000 0.627 172 A CB -0.217 18.916 19.000 0.221 0.000 0.815 172 A HN 0.010 nan 8.150 nan 0.000 0.443 173 K N -1.041 119.497 120.400 0.231 0.000 2.026 173 K HA -0.122 4.197 4.320 -0.002 0.000 0.208 173 K C 1.908 178.647 176.600 0.232 0.000 1.048 173 K CA 1.395 57.829 56.287 0.244 0.000 0.929 173 K CB -0.335 32.245 32.500 0.134 0.000 0.713 173 K HN 0.338 nan 8.250 nan 0.000 0.439 174 L N 0.844 122.171 121.223 0.173 0.000 2.012 174 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 174 L C 2.120 179.098 176.870 0.180 0.000 1.073 174 L CA 1.440 56.367 54.840 0.144 0.000 0.748 174 L CB -0.492 41.627 42.059 0.100 0.000 0.891 174 L HN -0.041 nan 8.230 nan 0.000 0.431 175 V N -0.790 119.265 119.914 0.235 0.000 2.490 175 V HA -0.315 3.803 4.120 -0.002 0.000 0.250 175 V C 2.553 178.839 176.094 0.320 0.000 1.061 175 V CA 1.894 64.355 62.300 0.269 0.000 1.064 175 V CB -0.939 31.080 31.823 0.327 0.000 0.670 175 V HN 0.623 nan 8.190 nan 0.000 0.461 176 H N 0.700 119.944 119.070 0.291 0.000 2.363 176 H HA -0.082 4.473 4.556 -0.002 0.000 0.301 176 H C 2.251 177.591 175.328 0.020 0.000 1.074 176 H CA 1.758 57.895 56.048 0.148 0.000 1.354 176 H CB 0.182 29.732 29.762 -0.354 0.000 1.397 176 H HN 0.540 nan 8.280 nan 0.000 0.516 177 E N 0.142 120.446 120.200 0.173 0.000 2.209 177 E HA -0.151 4.198 4.350 -0.002 0.000 0.196 177 E C 2.108 178.736 176.600 0.047 0.000 0.993 177 E CA 0.749 57.215 56.400 0.111 0.000 0.819 177 E CB 0.320 30.091 29.700 0.118 0.000 0.745 177 E HN 0.323 nan 8.360 nan 0.000 0.477 178 K N 0.533 120.971 120.400 0.063 0.000 2.063 178 K HA 0.055 4.374 4.320 -0.002 0.000 0.204 178 K C 2.185 178.775 176.600 -0.016 0.000 1.039 178 K CA 0.447 56.782 56.287 0.081 0.000 0.957 178 K CB -0.420 32.148 32.500 0.112 0.000 0.764 178 K HN 0.132 nan 8.250 nan 0.000 0.447 179 I N 2.395 122.964 120.570 -0.002 0.000 2.248 179 I HA -0.343 3.826 4.170 -0.002 0.000 0.248 179 I C 2.612 178.649 176.117 -0.134 0.000 1.107 179 I CA 1.388 62.681 61.300 -0.012 0.000 1.373 179 I CB -0.351 37.691 38.000 0.070 0.000 1.055 179 I HN 0.286 nan 8.210 nan 0.000 0.418 180 K N 1.170 121.431 120.400 -0.230 0.000 2.044 180 K HA -0.244 4.075 4.320 -0.002 0.000 0.210 180 K C 1.106 177.589 176.600 -0.195 0.000 1.049 180 K CA 2.139 58.277 56.287 -0.248 0.000 0.927 180 K CB -0.181 32.144 32.500 -0.293 0.000 0.713 180 K HN 0.286 nan 8.250 nan 0.000 0.443 181 D N 0.922 121.187 120.400 -0.226 0.000 2.319 181 D HA 0.033 4.671 4.640 -0.002 0.000 0.230 181 D C -0.376 175.556 176.300 -0.614 0.000 1.094 181 D CA 0.262 54.060 54.000 -0.336 0.000 0.856 181 D CB 0.334 40.963 40.800 -0.284 0.000 0.915 181 D HN 0.273 nan 8.370 nan 0.000 0.517 182 K N -0.168 119.894 120.400 -0.564 0.000 3.192 182 K HA -0.199 4.120 4.320 -0.002 0.000 0.278 182 K C -0.551 175.373 176.600 -1.127 0.000 1.164 182 K CA 0.359 56.089 56.287 -0.928 0.000 0.816 182 K CB -2.304 29.820 32.500 -0.627 0.000 1.256 182 K HN 0.475 nan 8.250 nan 0.000 0.497 183 H N 0.113 118.879 119.070 -0.507 0.000 2.680 183 H HA 0.086 4.641 4.556 -0.001 0.000 0.224 183 H C 0.625 175.850 175.328 -0.172 0.000 1.866 183 H CA -0.582 55.286 56.048 -0.299 0.000 1.302 183 H CB -0.025 29.648 29.762 -0.148 0.000 1.709 183 H HN 0.184 nan 8.280 nan 0.000 0.537 184 Y N 0.297 120.693 120.300 0.160 0.000 2.333 184 Y HA -0.223 4.326 4.550 -0.002 0.000 0.290 184 Y C 1.869 178.002 175.900 0.389 0.000 1.144 184 Y CA 0.695 58.928 58.100 0.222 0.000 1.228 184 Y CB -0.285 38.319 38.460 0.241 0.000 0.985 184 Y HN 0.585 nan 8.280 nan 0.000 0.542 185 N N 0.418 119.319 118.700 0.335 0.000 2.313 185 N HA -0.033 4.706 4.740 -0.002 0.000 0.207 185 N C -0.706 174.829 175.510 0.041 0.000 1.141 185 N CA -0.003 53.081 53.050 0.058 0.000 0.830 185 N CB -0.691 37.524 38.487 -0.453 0.000 1.008 185 N HN 0.236 nan 8.380 nan 0.000 0.481 186 D N 0.652 121.116 120.400 0.107 0.000 2.488 186 D HA -0.059 4.579 4.640 -0.002 0.000 0.238 186 D C 1.088 177.416 176.300 0.046 0.000 1.138 186 D CA 0.070 54.098 54.000 0.048 0.000 0.873 186 D CB 0.907 41.750 40.800 0.071 0.000 1.183 186 D HN 0.270 nan 8.370 nan 0.000 0.458 187 E N 2.092 122.295 120.200 0.005 0.000 2.048 187 E HA -0.296 4.052 4.350 -0.002 0.000 0.202 187 E C 0.939 177.556 176.600 0.027 0.000 1.021 187 E CA 1.743 58.147 56.400 0.006 0.000 0.825 187 E CB 0.135 29.826 29.700 -0.015 0.000 0.756 187 E HN 0.609 nan 8.360 nan 0.000 0.454 188 D N -0.281 120.137 120.400 0.030 0.000 2.178 188 D HA -0.128 4.511 4.640 -0.002 0.000 0.201 188 D C 2.083 178.419 176.300 0.058 0.000 0.980 188 D CA 0.861 54.884 54.000 0.039 0.000 0.842 188 D CB 0.073 40.896 40.800 0.039 0.000 0.948 188 D HN 0.130 nan 8.370 nan 0.000 0.472 189 V N 1.633 121.597 119.914 0.083 0.000 2.295 189 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 189 V C 2.537 178.691 176.094 0.100 0.000 1.049 189 V CA 1.197 63.563 62.300 0.111 0.000 1.024 189 V CB -0.307 31.606 31.823 0.149 0.000 0.648 189 V HN 0.184 nan 8.190 nan 0.000 0.447 190 I N -0.412 120.218 120.570 0.100 0.000 2.286 190 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 190 I C 2.721 178.872 176.117 0.057 0.000 1.115 190 I CA 1.691 63.046 61.300 0.092 0.000 1.392 190 I CB -0.472 37.588 38.000 0.099 0.000 1.065 190 I HN 0.250 nan 8.210 nan 0.000 0.418 191 R N 1.640 122.166 120.500 0.044 0.000 2.073 191 R HA -0.172 4.167 4.340 -0.002 0.000 0.234 191 R C 2.355 178.667 176.300 0.020 0.000 1.134 191 R CA 1.695 57.811 56.100 0.027 0.000 0.952 191 R CB -0.282 30.030 30.300 0.020 0.000 0.850 191 R HN 0.258 nan 8.270 nan 0.000 0.433 192 I N 1.087 121.669 120.570 0.019 0.000 2.163 192 I HA -0.323 3.846 4.170 -0.002 0.000 0.243 192 I C 2.216 178.327 176.117 -0.010 0.000 1.085 192 I CA 1.350 62.646 61.300 -0.006 0.000 1.347 192 I CB -0.194 37.795 38.000 -0.019 0.000 1.044 192 I HN 0.246 nan 8.210 nan 0.000 0.408 193 L N 0.080 121.316 121.223 0.022 0.000 2.201 193 L HA -0.139 4.200 4.340 -0.002 0.000 0.212 193 L C 2.556 179.437 176.870 0.019 0.000 1.105 193 L CA 1.420 56.279 54.840 0.032 0.000 0.775 193 L CB -0.564 41.535 42.059 0.065 0.000 0.913 193 L HN 0.378 nan 8.230 nan 0.000 0.440 194 S N -2.216 113.497 115.700 0.021 0.000 2.492 194 S HA -0.056 4.413 4.470 -0.002 0.000 0.218 194 S C 1.828 176.437 174.600 0.015 0.000 1.016 194 S CA 0.586 58.797 58.200 0.018 0.000 0.916 194 S CB -0.128 63.086 63.200 0.025 0.000 0.791 194 S HN 0.488 nan 8.310 nan 0.000 0.513 195 T N -0.797 113.765 114.554 0.013 0.000 3.042 195 T HA 0.342 4.691 4.350 -0.002 0.000 0.245 195 T C 0.918 175.625 174.700 0.012 0.000 1.029 195 T CA -0.403 61.706 62.100 0.015 0.000 1.120 195 T CB -0.138 68.739 68.868 0.014 0.000 0.917 195 T HN 0.041 nan 8.240 nan 0.000 0.467 196 R N 3.340 123.839 120.500 -0.002 0.000 2.694 196 R HA 0.371 4.709 4.340 -0.002 0.000 0.268 196 R C 0.947 177.250 176.300 0.004 0.000 1.061 196 R CA 0.102 56.199 56.100 -0.005 0.000 1.133 196 R CB 0.342 30.620 30.300 -0.037 0.000 1.020 196 R HN 0.659 nan 8.270 nan 0.000 0.475 197 S N 0.728 116.446 115.700 0.030 0.000 2.600 197 S HA 0.080 4.549 4.470 -0.002 0.000 0.265 197 S C 0.984 175.580 174.600 -0.008 0.000 1.325 197 S CA -0.372 57.844 58.200 0.028 0.000 1.002 197 S CB 0.979 64.237 63.200 0.096 0.000 0.921 197 S HN 0.488 nan 8.310 nan 0.000 0.554 198 K N 1.170 121.555 120.400 -0.024 0.000 2.097 198 K HA -0.086 4.233 4.320 -0.002 0.000 0.206 198 K C 2.435 179.028 176.600 -0.012 0.000 1.049 198 K CA 1.347 57.623 56.287 -0.018 0.000 0.933 198 K CB -0.690 31.797 32.500 -0.022 0.000 0.717 198 K HN 0.734 nan 8.250 nan 0.000 0.442 199 A N 1.300 124.113 122.820 -0.011 0.000 1.902 199 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 199 A C 2.173 179.755 177.584 -0.005 0.000 1.181 199 A CA 1.663 53.700 52.037 -0.000 0.000 0.623 199 A CB -0.470 18.535 19.000 0.008 0.000 0.818 199 A HN 0.233 nan 8.150 nan 0.000 0.443 200 Q N 0.043 119.840 119.800 -0.006 0.000 2.119 200 Q HA -0.021 4.318 4.340 -0.002 0.000 0.201 200 Q C 1.692 177.636 176.000 -0.092 0.000 0.972 200 Q CA 1.644 57.429 55.803 -0.029 0.000 0.847 200 Q CB -0.436 28.294 28.738 -0.013 0.000 0.903 200 Q HN 0.699 nan 8.270 nan 0.000 0.433 201 I N 0.115 120.617 120.570 -0.113 0.000 2.353 201 I HA -0.200 3.969 4.170 -0.002 0.000 0.248 201 I C 1.999 177.970 176.117 -0.242 0.000 1.119 201 I CA 1.114 62.266 61.300 -0.247 0.000 1.417 201 I CB -0.319 37.588 38.000 -0.156 0.000 1.078 201 I HN 0.308 nan 8.210 nan 0.000 0.421 202 N N 1.296 119.967 118.700 -0.048 0.000 2.084 202 N HA -0.163 4.576 4.740 -0.002 0.000 0.190 202 N C 1.860 177.388 175.510 0.031 0.000 1.030 202 N CA 1.715 54.796 53.050 0.050 0.000 0.849 202 N CB -0.089 38.430 38.487 0.053 0.000 1.012 202 N HN 0.296 nan 8.380 nan 0.000 0.423 203 A N -0.875 121.940 122.820 -0.010 0.000 1.972 203 A HA -0.108 4.210 4.320 -0.002 0.000 0.219 203 A C 2.247 179.823 177.584 -0.014 0.000 1.169 203 A CA 1.968 54.006 52.037 0.001 0.000 0.635 203 A CB -1.088 17.908 19.000 -0.007 0.000 0.810 203 A HN 0.420 nan 8.150 nan 0.000 0.446 204 T N -0.543 113.942 114.554 -0.115 0.000 2.777 204 T HA -0.072 4.277 4.350 -0.002 0.000 0.266 204 T C 1.374 176.051 174.700 -0.040 0.000 1.040 204 T CA 1.473 63.477 62.100 -0.161 0.000 1.141 204 T CB -0.371 68.268 68.868 -0.381 0.000 0.868 204 T HN 0.422 nan 8.240 nan 0.000 0.444 205 F N 1.930 121.932 119.950 0.086 0.000 2.456 205 F HA 0.129 4.655 4.527 -0.002 0.000 0.298 205 F C 2.168 178.057 175.800 0.147 0.000 1.104 205 F CA -0.172 57.891 58.000 0.104 0.000 1.435 205 F CB -0.801 38.203 39.000 0.007 0.000 1.078 205 F HN 0.097 nan 8.300 nan 0.000 0.546 206 N N 0.300 119.148 118.700 0.247 0.000 2.106 206 N HA -0.112 4.627 4.740 -0.002 0.000 0.188 206 N C 1.986 177.590 175.510 0.158 0.000 1.029 206 N CA 0.857 54.010 53.050 0.171 0.000 0.848 206 N CB -0.293 38.255 38.487 0.102 0.000 1.007 206 N HN 0.056 nan 8.380 nan 0.000 0.423 207 R N 0.186 120.766 120.500 0.132 0.000 2.120 207 R HA -0.086 4.253 4.340 -0.002 0.000 0.234 207 R C 1.935 178.304 176.300 0.115 0.000 1.123 207 R CA 0.528 56.677 56.100 0.082 0.000 0.975 207 R CB -1.033 29.297 30.300 0.049 0.000 0.866 207 R HN 0.439 nan 8.270 nan 0.000 0.446 208 Y N 1.784 122.169 120.300 0.142 0.000 2.181 208 Y HA -0.245 4.304 4.550 -0.002 0.000 0.288 208 Y C 2.610 178.631 175.900 0.201 0.000 1.146 208 Y CA 2.038 60.287 58.100 0.249 0.000 1.164 208 Y CB -0.211 38.482 38.460 0.388 0.000 0.982 208 Y HN 0.112 nan 8.280 nan 0.000 0.515 209 Q N -0.134 119.895 119.800 0.381 0.000 2.119 209 Q HA -0.177 4.162 4.340 -0.002 0.000 0.201 209 Q C 1.502 177.547 176.000 0.074 0.000 0.972 209 Q CA 1.885 57.834 55.803 0.243 0.000 0.847 209 Q CB -0.047 28.820 28.738 0.215 0.000 0.903 209 Q HN 0.493 nan 8.270 nan 0.000 0.433 210 D N 0.693 121.111 120.400 0.030 0.000 2.091 210 D HA -0.134 4.505 4.640 -0.002 0.000 0.199 210 D C 1.375 177.596 176.300 -0.131 0.000 0.980 210 D CA 1.107 55.087 54.000 -0.032 0.000 0.831 210 D CB -0.299 40.487 40.800 -0.024 0.000 0.987 210 D HN 0.319 nan 8.370 nan 0.000 0.460 211 D N 0.009 120.259 120.400 -0.251 0.000 2.263 211 D HA -0.105 4.533 4.640 -0.002 0.000 0.208 211 D C 1.110 176.975 176.300 -0.724 0.000 0.971 211 D CA 0.957 54.654 54.000 -0.504 0.000 0.867 211 D CB 0.071 40.462 40.800 -0.682 0.000 0.929 211 D HN 0.452 nan 8.370 nan 0.000 0.492 212 H N -1.950 116.976 119.070 -0.240 0.000 3.078 212 H HA 0.286 4.841 4.556 -0.002 0.000 0.263 212 H C 1.714 176.970 175.328 -0.121 0.000 1.177 212 H CA 0.606 56.487 56.048 -0.278 0.000 1.128 212 H CB 1.470 30.910 29.762 -0.537 0.000 1.623 212 H HN 0.164 nan 8.280 nan 0.000 0.592 213 G N 2.048 110.853 108.800 0.007 0.000 2.990 213 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.225 213 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.225 213 G C 0.560 175.510 174.900 0.082 0.000 1.304 213 G CA 0.496 45.620 45.100 0.039 0.000 0.816 213 G HN 0.538 nan 8.290 nan 0.000 0.528 214 E N 1.624 121.901 120.200 0.127 0.000 2.283 214 E HA 0.656 5.005 4.350 -0.002 0.000 0.271 214 E C -0.001 176.754 176.600 0.258 0.000 1.031 214 E CA -0.582 55.915 56.400 0.162 0.000 0.868 214 E CB 1.639 31.435 29.700 0.160 0.000 1.094 214 E HN 0.503 nan 8.360 nan 0.000 0.401 215 E N 1.299 121.610 120.200 0.184 0.000 2.373 215 E HA -0.004 4.345 4.350 -0.002 0.000 0.263 215 E C 0.699 177.368 176.600 0.114 0.000 1.073 215 E CA -0.413 56.084 56.400 0.160 0.000 0.894 215 E CB 0.862 30.597 29.700 0.059 0.000 1.008 215 E HN 0.663 nan 8.360 nan 0.000 0.420 216 I N 4.093 124.604 120.570 -0.099 0.000 2.127 216 I HA -0.304 3.865 4.170 -0.002 0.000 0.241 216 I C 1.798 177.723 176.117 -0.321 0.000 1.075 216 I CA 1.662 62.670 61.300 -0.487 0.000 1.334 216 I CB -0.183 37.227 38.000 -0.983 0.000 1.040 216 I HN 0.700 nan 8.210 nan 0.000 0.405 217 L N 0.022 121.082 121.223 -0.271 0.000 2.042 217 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 217 L C 2.545 179.346 176.870 -0.114 0.000 1.076 217 L CA 1.651 56.372 54.840 -0.198 0.000 0.749 217 L CB -0.793 41.169 42.059 -0.160 0.000 0.893 217 L HN 0.209 nan 8.230 nan 0.000 0.432 218 K N -0.621 119.743 120.400 -0.060 0.000 2.063 218 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 218 K C 2.392 178.992 176.600 0.000 0.000 1.048 218 K CA 1.598 57.876 56.287 -0.015 0.000 0.928 218 K CB -0.333 32.181 32.500 0.023 0.000 0.713 218 K HN 0.092 nan 8.250 nan 0.000 0.442 219 S N 1.148 116.862 115.700 0.023 0.000 2.365 219 S HA -0.091 4.378 4.470 -0.002 0.000 0.225 219 S C 1.737 176.342 174.600 0.008 0.000 1.039 219 S CA 1.123 59.358 58.200 0.059 0.000 1.033 219 S CB -0.162 63.117 63.200 0.133 0.000 0.887 219 S HN 0.208 nan 8.310 nan 0.000 0.447 220 L N 0.854 122.040 121.223 -0.063 0.000 2.552 220 L HA 0.101 4.440 4.340 -0.002 0.000 0.227 220 L C 2.134 178.937 176.870 -0.113 0.000 1.146 220 L CA 0.549 55.319 54.840 -0.116 0.000 0.858 220 L CB -0.377 41.552 42.059 -0.217 0.000 0.969 220 L HN 0.326 nan 8.230 nan 0.000 0.451 221 E N 0.378 120.537 120.200 -0.069 0.000 2.347 221 E HA -0.163 4.186 4.350 -0.002 0.000 0.196 221 E C 1.537 178.118 176.600 -0.032 0.000 1.008 221 E CA 0.565 56.932 56.400 -0.055 0.000 0.852 221 E CB 0.143 29.819 29.700 -0.039 0.000 0.783 221 E HN 0.551 nan 8.360 nan 0.000 0.505 222 E N 0.465 120.659 120.200 -0.011 0.000 2.358 222 E HA 0.010 4.359 4.350 -0.002 0.000 0.195 222 E C 1.008 177.621 176.600 0.021 0.000 1.010 222 E CA 0.014 56.420 56.400 0.010 0.000 0.856 222 E CB 0.240 29.955 29.700 0.025 0.000 0.795 222 E HN 0.083 nan 8.360 nan 0.000 0.504 223 G N 1.299 110.106 108.800 0.012 0.000 2.634 223 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.255 223 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.255 223 G C -0.565 174.337 174.900 0.004 0.000 1.205 223 G CA -0.572 44.550 45.100 0.036 0.000 0.884 223 G HN -0.025 nan 8.290 nan 0.000 0.549 224 D N -0.815 119.607 120.400 0.038 0.000 2.455 224 D HA 0.042 4.681 4.640 -0.002 0.000 0.241 224 D C 0.941 177.239 176.300 -0.003 0.000 1.138 224 D CA -0.105 53.910 54.000 0.027 0.000 0.877 224 D CB 0.723 41.557 40.800 0.056 0.000 1.187 224 D HN 0.230 nan 8.370 nan 0.000 0.451 225 D N 2.475 122.872 120.400 -0.005 0.000 2.317 225 D HA -0.085 4.554 4.640 -0.002 0.000 0.211 225 D C 0.394 176.692 176.300 -0.002 0.000 0.966 225 D CA 0.649 54.639 54.000 -0.015 0.000 0.876 225 D CB 0.235 41.026 40.800 -0.015 0.000 0.927 225 D HN 0.541 nan 8.370 nan 0.000 0.519 226 D N 0.617 121.026 120.400 0.015 0.000 2.339 226 D HA -0.062 4.576 4.640 -0.002 0.000 0.217 226 D C 0.480 176.815 176.300 0.057 0.000 1.050 226 D CA 0.134 54.149 54.000 0.026 0.000 0.856 226 D CB 0.353 41.168 40.800 0.025 0.000 0.922 226 D HN 0.085 nan 8.370 nan 0.000 0.518 227 D N 1.940 122.380 120.400 0.067 0.000 2.348 227 D HA -0.033 4.606 4.640 -0.002 0.000 0.259 227 D C 1.197 177.581 176.300 0.141 0.000 1.296 227 D CA -0.130 53.944 54.000 0.123 0.000 0.931 227 D CB 0.765 41.635 40.800 0.116 0.000 1.067 227 D HN -0.216 nan 8.370 nan 0.000 0.503 228 K N 3.264 123.801 120.400 0.228 0.000 2.147 228 K HA -0.173 4.146 4.320 -0.002 0.000 0.205 228 K C 1.663 178.526 176.600 0.438 0.000 1.049 228 K CA 0.615 57.070 56.287 0.280 0.000 0.936 228 K CB -0.336 32.310 32.500 0.243 0.000 0.722 228 K HN 0.467 nan 8.250 nan 0.000 0.446 229 F N 1.753 121.885 119.950 0.303 0.000 2.146 229 F HA -0.147 4.380 4.527 -0.001 0.000 0.298 229 F C 2.087 177.864 175.800 -0.038 0.000 1.096 229 F CA 0.679 58.666 58.000 -0.023 0.000 1.275 229 F CB -0.389 38.399 39.000 -0.354 0.000 1.008 229 F HN -0.093 nan 8.300 nan 0.000 0.480 230 L N 0.834 121.990 121.223 -0.113 0.000 2.042 230 L HA -0.098 4.240 4.340 -0.002 0.000 0.210 230 L C 2.448 179.132 176.870 -0.309 0.000 1.076 230 L CA 2.158 56.779 54.840 -0.366 0.000 0.749 230 L CB -1.428 40.373 42.059 -0.430 0.000 0.893 230 L HN 0.158 nan 8.230 nan 0.000 0.432 231 A N -0.772 121.954 122.820 -0.155 0.000 1.908 231 A HA -0.219 4.099 4.320 -0.002 0.000 0.218 231 A C 2.250 179.758 177.584 -0.127 0.000 1.181 231 A CA 2.000 53.973 52.037 -0.106 0.000 0.627 231 A CB -1.008 17.977 19.000 -0.025 0.000 0.818 231 A HN 0.499 nan 8.150 nan 0.000 0.445 232 L N -0.793 120.344 121.223 -0.144 0.000 2.027 232 L HA -0.087 4.252 4.340 -0.002 0.000 0.206 232 L C 2.258 178.942 176.870 -0.309 0.000 1.074 232 L CA 2.078 56.820 54.840 -0.163 0.000 0.745 232 L CB -0.629 41.389 42.059 -0.068 0.000 0.898 232 L HN 0.356 nan 8.230 nan 0.000 0.433 233 L N -0.335 120.575 121.223 -0.522 0.000 2.042 233 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 233 L C 2.667 179.363 176.870 -0.291 0.000 1.076 233 L CA 1.714 56.285 54.840 -0.448 0.000 0.749 233 L CB -0.564 41.189 42.059 -0.509 0.000 0.893 233 L HN 0.243 nan 8.230 nan 0.000 0.432 234 R N -0.901 119.434 120.500 -0.275 0.000 2.082 234 R HA -0.143 4.196 4.340 -0.002 0.000 0.234 234 R C 2.261 178.457 176.300 -0.174 0.000 1.136 234 R CA 1.830 57.800 56.100 -0.216 0.000 0.935 234 R CB -0.742 29.451 30.300 -0.179 0.000 0.842 234 R HN 0.392 nan 8.270 nan 0.000 0.430 235 S N 0.005 115.617 115.700 -0.147 0.000 2.383 235 S HA -0.142 4.327 4.470 -0.002 0.000 0.229 235 S C 1.942 176.368 174.600 -0.290 0.000 1.030 235 S CA 1.769 59.867 58.200 -0.171 0.000 1.002 235 S CB -0.303 62.799 63.200 -0.162 0.000 0.829 235 S HN 0.400 nan 8.310 nan 0.000 0.467 236 T N 2.627 117.038 114.554 -0.239 0.000 2.708 236 T HA 0.017 4.366 4.350 -0.002 0.000 0.266 236 T C 1.747 176.361 174.700 -0.143 0.000 1.037 236 T CA 1.156 63.138 62.100 -0.197 0.000 1.146 236 T CB -0.421 68.358 68.868 -0.148 0.000 0.865 236 T HN 0.320 nan 8.240 nan 0.000 0.435 237 I N 0.994 121.481 120.570 -0.139 0.000 2.226 237 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 237 I C 2.829 178.880 176.117 -0.109 0.000 1.100 237 I CA 1.376 62.607 61.300 -0.115 0.000 1.374 237 I CB -0.418 37.413 38.000 -0.282 0.000 1.057 237 I HN 0.334 nan 8.210 nan 0.000 0.413 238 Q N -0.219 119.500 119.800 -0.135 0.000 2.050 238 Q HA -0.211 4.128 4.340 -0.002 0.000 0.202 238 Q C 2.530 178.476 176.000 -0.090 0.000 0.980 238 Q CA 1.878 57.626 55.803 -0.092 0.000 0.840 238 Q CB -0.303 28.404 28.738 -0.052 0.000 0.898 238 Q HN 0.566 nan 8.270 nan 0.000 0.424 239 C N 0.457 119.644 119.300 -0.188 0.000 2.419 239 C HA -0.083 4.375 4.460 -0.002 0.000 0.281 239 C C 2.455 177.393 174.990 -0.088 0.000 1.336 239 C CA 0.550 59.442 59.018 -0.210 0.000 1.770 239 C CB -0.878 26.626 27.740 -0.394 0.000 1.929 239 C HN 0.435 nan 8.230 nan 0.000 0.509 240 L N -0.404 120.786 121.223 -0.055 0.000 2.270 240 L HA -0.027 4.312 4.340 -0.002 0.000 0.210 240 L C 2.459 179.350 176.870 0.034 0.000 1.104 240 L CA 1.060 55.900 54.840 -0.001 0.000 0.804 240 L CB -0.531 41.545 42.059 0.028 0.000 0.937 240 L HN 0.342 nan 8.230 nan 0.000 0.450 241 T N -1.151 113.426 114.554 0.038 0.000 3.115 241 T HA 0.145 4.494 4.350 -0.002 0.000 0.235 241 T C 0.755 175.481 174.700 0.044 0.000 0.999 241 T CA 0.382 62.518 62.100 0.059 0.000 1.276 241 T CB 0.192 69.096 68.868 0.060 0.000 0.967 241 T HN 0.090 nan 8.240 nan 0.000 0.420 242 R N 1.454 121.973 120.500 0.032 0.000 2.494 242 R HA 0.266 4.605 4.340 -0.002 0.000 0.284 242 R C -2.366 173.971 176.300 0.063 0.000 1.525 242 R CA -1.650 54.480 56.100 0.050 0.000 1.460 242 R CB 1.526 31.853 30.300 0.044 0.000 1.134 242 R HN 0.229 nan 8.270 nan 0.000 0.592 243 P HA -0.306 nan 4.420 nan 0.000 0.217 243 P C 1.295 178.727 177.300 0.220 0.000 1.158 243 P CA 1.438 64.603 63.100 0.108 0.000 0.887 243 P CB 0.232 32.073 31.700 0.235 0.000 0.792 244 E N 0.292 120.657 120.200 0.275 0.000 2.169 244 E HA -0.220 4.128 4.350 -0.002 0.000 0.202 244 E C 1.990 178.708 176.600 0.196 0.000 1.016 244 E CA 1.431 57.999 56.400 0.279 0.000 0.817 244 E CB -1.549 28.255 29.700 0.173 0.000 0.736 244 E HN 0.291 nan 8.360 nan 0.000 0.462 245 L N -0.315 120.982 121.223 0.123 0.000 2.046 245 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 245 L C 2.838 179.749 176.870 0.068 0.000 1.077 245 L CA 1.843 56.729 54.840 0.076 0.000 0.747 245 L CB -0.720 41.366 42.059 0.044 0.000 0.896 245 L HN 0.125 nan 8.230 nan 0.000 0.432 246 Y N 0.159 120.408 120.300 -0.085 0.000 2.163 246 Y HA -0.229 4.320 4.550 -0.002 0.000 0.288 246 Y C 2.313 178.140 175.900 -0.122 0.000 1.136 246 Y CA 1.254 59.248 58.100 -0.176 0.000 1.147 246 Y CB -0.392 37.854 38.460 -0.358 0.000 0.987 246 Y HN -0.070 nan 8.280 nan 0.000 0.509 247 F N -0.575 119.352 119.950 -0.038 0.000 2.134 247 F HA -0.195 4.331 4.527 -0.002 0.000 0.299 247 F C 2.509 178.242 175.800 -0.111 0.000 1.097 247 F CA 1.468 59.391 58.000 -0.129 0.000 1.264 247 F CB -1.199 37.822 39.000 0.035 0.000 1.001 247 F HN -0.078 nan 8.300 nan 0.000 0.479 248 V N -0.041 119.971 119.914 0.163 0.000 2.343 248 V HA -0.281 3.838 4.120 -0.002 0.000 0.247 248 V C 2.124 178.274 176.094 0.093 0.000 1.051 248 V CA 2.097 64.501 62.300 0.173 0.000 1.036 248 V CB -0.474 31.442 31.823 0.155 0.000 0.654 248 V HN 0.268 nan 8.190 nan 0.000 0.451 249 D N -0.230 120.158 120.400 -0.020 0.000 2.117 249 D HA -0.128 4.511 4.640 -0.002 0.000 0.197 249 D C 2.139 178.385 176.300 -0.091 0.000 0.987 249 D CA 1.369 55.334 54.000 -0.059 0.000 0.829 249 D CB -0.033 40.712 40.800 -0.093 0.000 0.961 249 D HN 0.334 nan 8.370 nan 0.000 0.460 250 V N 1.148 120.939 119.914 -0.204 0.000 2.427 250 V HA -0.174 3.945 4.120 -0.002 0.000 0.248 250 V C 2.645 178.708 176.094 -0.052 0.000 1.051 250 V CA 0.871 63.059 62.300 -0.187 0.000 1.048 250 V CB -0.298 31.314 31.823 -0.352 0.000 0.666 250 V HN 0.177 nan 8.190 nan 0.000 0.456 251 L N -0.190 121.032 121.223 -0.002 0.000 2.046 251 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 251 L C 2.751 179.674 176.870 0.087 0.000 1.077 251 L CA 1.671 56.517 54.840 0.010 0.000 0.747 251 L CB -0.538 41.496 42.059 -0.041 0.000 0.896 251 L HN 0.307 nan 8.230 nan 0.000 0.432 252 R N 0.437 121.042 120.500 0.176 0.000 2.097 252 R HA -0.167 4.171 4.340 -0.002 0.000 0.236 252 R C 2.235 178.583 176.300 0.080 0.000 1.135 252 R CA 2.411 58.620 56.100 0.181 0.000 0.934 252 R CB -0.850 29.503 30.300 0.088 0.000 0.846 252 R HN 0.171 nan 8.270 nan 0.000 0.431 253 S N 0.202 115.920 115.700 0.030 0.000 2.419 253 S HA -0.032 4.437 4.470 -0.002 0.000 0.233 253 S C 1.899 176.508 174.600 0.015 0.000 1.016 253 S CA 0.895 59.102 58.200 0.011 0.000 0.974 253 S CB -0.329 62.864 63.200 -0.012 0.000 0.786 253 S HN 0.577 nan 8.310 nan 0.000 0.492 254 A N 1.894 124.723 122.820 0.016 0.000 1.841 254 A HA 0.031 4.350 4.320 -0.002 0.000 0.214 254 A C 2.054 179.652 177.584 0.025 0.000 1.195 254 A CA 1.058 53.105 52.037 0.017 0.000 0.611 254 A CB -0.731 18.275 19.000 0.011 0.000 0.835 254 A HN 0.448 nan 8.150 nan 0.000 0.443 255 I N 0.048 120.635 120.570 0.028 0.000 2.264 255 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 255 I C 1.098 177.240 176.117 0.041 0.000 1.111 255 I CA 1.353 62.673 61.300 0.033 0.000 1.382 255 I CB -0.480 37.548 38.000 0.047 0.000 1.060 255 I HN 0.272 nan 8.210 nan 0.000 0.418 256 N N 1.649 120.376 118.700 0.045 0.000 2.421 256 N HA -0.036 4.703 4.740 -0.002 0.000 0.201 256 N C -0.053 175.469 175.510 0.020 0.000 1.198 256 N CA 0.109 53.178 53.050 0.032 0.000 0.838 256 N CB -0.304 38.200 38.487 0.028 0.000 1.011 256 N HN 0.296 nan 8.380 nan 0.000 0.463 257 K N -2.025 118.387 120.400 0.020 0.000 3.139 257 K HA -0.258 4.060 4.320 -0.002 0.000 0.261 257 K C -0.303 176.301 176.600 0.006 0.000 0.895 257 K CA 1.228 57.523 56.287 0.014 0.000 0.664 257 K CB -2.649 29.859 32.500 0.014 0.000 1.388 257 K HN 0.088 nan 8.250 nan 0.000 0.472 258 T N -0.785 113.771 114.554 0.005 0.000 2.990 258 T HA 0.129 4.478 4.350 -0.002 0.000 0.249 258 T C 1.186 175.881 174.700 -0.008 0.000 1.039 258 T CA 0.342 62.441 62.100 -0.002 0.000 1.036 258 T CB 0.477 69.343 68.868 -0.002 0.000 0.994 258 T HN 0.609 nan 8.240 nan 0.000 0.489 259 G N 0.774 109.570 108.800 -0.007 0.000 2.606 259 G HA2 0.356 4.315 3.960 -0.002 0.000 0.252 259 G HA3 0.356 4.315 3.960 -0.002 0.000 0.252 259 G C 0.361 175.252 174.900 -0.016 0.000 1.206 259 G CA -0.202 44.890 45.100 -0.013 0.000 0.861 259 G HN 0.199 nan 8.290 nan 0.000 0.561 260 T N -0.408 114.132 114.554 -0.023 0.000 3.044 260 T HA 0.108 4.456 4.350 -0.002 0.000 0.260 260 T C 0.188 174.871 174.700 -0.028 0.000 1.019 260 T CA -0.054 62.027 62.100 -0.031 0.000 0.921 260 T CB 0.217 69.057 68.868 -0.047 0.000 1.053 260 T HN 0.482 nan 8.240 nan 0.000 0.533 261 D N 3.742 124.133 120.400 -0.015 0.000 2.441 261 D HA 0.082 4.721 4.640 -0.002 0.000 0.221 261 D C 0.109 176.415 176.300 0.009 0.000 1.156 261 D CA -0.443 53.557 54.000 -0.000 0.000 0.896 261 D CB 0.438 41.245 40.800 0.011 0.000 1.028 261 D HN 0.481 nan 8.370 nan 0.000 0.509 262 E N 1.442 121.645 120.200 0.006 0.000 2.338 262 E HA 0.440 4.788 4.350 -0.002 0.000 0.272 262 E C 0.934 177.548 176.600 0.024 0.000 1.029 262 E CA -0.572 55.833 56.400 0.010 0.000 0.872 262 E CB 0.968 30.667 29.700 -0.002 0.000 1.015 262 E HN 0.455 nan 8.360 nan 0.000 0.417 263 G N 2.276 111.093 108.800 0.028 0.000 2.179 263 G HA2 -0.413 3.545 3.960 -0.002 0.000 0.260 263 G HA3 -0.413 3.545 3.960 -0.002 0.000 0.260 263 G C 1.015 175.953 174.900 0.063 0.000 0.977 263 G CA 0.502 45.627 45.100 0.042 0.000 0.641 263 G HN 0.826 nan 8.290 nan 0.000 0.533 264 A N -0.123 122.731 122.820 0.057 0.000 1.892 264 A HA 0.099 4.418 4.320 -0.002 0.000 0.218 264 A C 2.409 180.028 177.584 0.059 0.000 1.188 264 A CA 2.480 54.556 52.037 0.064 0.000 0.631 264 A CB -0.352 18.673 19.000 0.043 0.000 0.822 264 A HN 1.400 nan 8.150 nan 0.000 0.447 265 L N -0.251 121.004 121.223 0.053 0.000 1.994 265 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 265 L C 2.486 179.382 176.870 0.043 0.000 1.071 265 L CA 2.961 57.820 54.840 0.032 0.000 0.745 265 L CB -1.138 40.949 42.059 0.047 0.000 0.892 265 L HN 0.392 nan 8.230 nan 0.000 0.431 266 T N -0.251 114.373 114.554 0.116 0.000 2.788 266 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 266 T C 2.005 176.750 174.700 0.075 0.000 1.044 266 T CA 1.412 63.588 62.100 0.126 0.000 1.139 266 T CB -0.305 68.671 68.868 0.181 0.000 0.867 266 T HN 0.337 nan 8.240 nan 0.000 0.454 267 R N 0.704 121.250 120.500 0.078 0.000 2.073 267 R HA -0.083 4.255 4.340 -0.002 0.000 0.234 267 R C 2.232 178.566 176.300 0.056 0.000 1.134 267 R CA 1.304 57.453 56.100 0.083 0.000 0.952 267 R CB -0.343 30.021 30.300 0.107 0.000 0.850 267 R HN 0.270 nan 8.270 nan 0.000 0.433 268 I N 0.812 121.401 120.570 0.032 0.000 2.179 268 I HA -0.215 3.953 4.170 -0.002 0.000 0.242 268 I C 2.558 178.600 176.117 -0.126 0.000 1.088 268 I CA 0.998 62.258 61.300 -0.067 0.000 1.357 268 I CB -1.259 36.709 38.000 -0.054 0.000 1.051 268 I HN 0.034 nan 8.210 nan 0.000 0.409 269 V N 1.327 121.187 119.914 -0.090 0.000 2.261 269 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 269 V C 2.785 178.849 176.094 -0.050 0.000 1.047 269 V CA 2.592 64.825 62.300 -0.112 0.000 1.015 269 V CB -1.403 30.334 31.823 -0.143 0.000 0.642 269 V HN 0.597 nan 8.190 nan 0.000 0.446 270 T N -1.053 113.517 114.554 0.026 0.000 2.821 270 T HA -0.203 4.146 4.350 -0.002 0.000 0.267 270 T C 1.823 176.645 174.700 0.204 0.000 1.046 270 T CA 2.012 64.228 62.100 0.194 0.000 1.139 270 T CB -0.884 68.116 68.868 0.221 0.000 0.871 270 T HN 0.630 nan 8.240 nan 0.000 0.454 271 T N -0.419 114.185 114.554 0.083 0.000 3.023 271 T HA 0.134 4.483 4.350 -0.002 0.000 0.266 271 T C 1.911 176.608 174.700 -0.004 0.000 1.093 271 T CA 0.098 62.228 62.100 0.051 0.000 1.129 271 T CB -0.079 68.820 68.868 0.051 0.000 0.899 271 T HN 0.254 nan 8.240 nan 0.000 0.491 272 R N 0.451 120.907 120.500 -0.073 0.000 2.373 272 R HA 0.547 4.886 4.340 -0.002 0.000 0.221 272 R C 2.593 178.867 176.300 -0.044 0.000 0.893 272 R CA 0.674 56.697 56.100 -0.128 0.000 1.049 272 R CB -0.982 29.105 30.300 -0.355 0.000 1.119 272 R HN 0.471 nan 8.270 nan 0.000 0.535 273 A N 2.000 124.832 122.820 0.020 0.000 1.903 273 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 273 A C 1.530 179.169 177.584 0.092 0.000 1.191 273 A CA 1.688 53.752 52.037 0.046 0.000 0.638 273 A CB -0.302 18.743 19.000 0.075 0.000 0.823 273 A HN 0.359 nan 8.150 nan 0.000 0.451 274 E N -1.337 118.950 120.200 0.145 0.000 2.445 274 E HA 0.275 4.624 4.350 -0.002 0.000 0.189 274 E C 0.886 177.514 176.600 0.046 0.000 1.069 274 E CA -0.062 56.399 56.400 0.102 0.000 0.871 274 E CB 0.103 29.855 29.700 0.087 0.000 0.991 274 E HN 0.735 nan 8.360 nan 0.000 0.481 275 I N 0.391 120.977 120.570 0.027 0.000 4.021 275 I HA 0.001 4.170 4.170 -0.002 0.000 0.245 275 I C 0.564 176.686 176.117 0.008 0.000 1.093 275 I CA 0.111 61.419 61.300 0.014 0.000 1.702 275 I CB 0.582 38.587 38.000 0.008 0.000 1.597 275 I HN 0.001 nan 8.210 nan 0.000 0.443 276 D N 0.240 120.632 120.400 -0.014 0.000 2.636 276 D HA 0.051 4.690 4.640 -0.002 0.000 0.270 276 D C 1.291 177.572 176.300 -0.031 0.000 1.430 276 D CA -0.211 53.787 54.000 -0.004 0.000 0.796 276 D CB -0.143 40.675 40.800 0.030 0.000 1.117 276 D HN 0.070 nan 8.370 nan 0.000 0.480 277 L N 1.145 122.331 121.223 -0.061 0.000 2.079 277 L HA -0.049 4.290 4.340 -0.002 0.000 0.210 277 L C 2.196 179.041 176.870 -0.041 0.000 1.081 277 L CA 1.833 56.623 54.840 -0.083 0.000 0.752 277 L CB -0.468 41.534 42.059 -0.094 0.000 0.896 277 L HN 0.070 nan 8.230 nan 0.000 0.433 278 K N -1.246 119.142 120.400 -0.020 0.000 2.032 278 K HA -0.163 4.156 4.320 -0.002 0.000 0.209 278 K C 1.874 178.482 176.600 0.013 0.000 1.048 278 K CA 1.940 58.224 56.287 -0.004 0.000 0.927 278 K CB -0.120 32.382 32.500 0.003 0.000 0.712 278 K HN 0.277 nan 8.250 nan 0.000 0.441 279 V N 1.406 121.333 119.914 0.022 0.000 2.515 279 V HA -0.216 3.903 4.120 -0.002 0.000 0.250 279 V C 2.185 178.313 176.094 0.057 0.000 1.058 279 V CA 1.489 63.813 62.300 0.040 0.000 1.064 279 V CB -0.319 31.533 31.823 0.048 0.000 0.675 279 V HN 0.328 nan 8.190 nan 0.000 0.461 280 I N 0.740 121.340 120.570 0.050 0.000 2.226 280 I HA -0.159 4.010 4.170 -0.002 0.000 0.245 280 I C 2.608 178.778 176.117 0.088 0.000 1.100 280 I CA 1.700 63.045 61.300 0.075 0.000 1.374 280 I CB -0.936 37.073 38.000 0.016 0.000 1.057 280 I HN 0.407 nan 8.210 nan 0.000 0.413 281 G N 0.395 109.223 108.800 0.046 0.000 2.459 281 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.217 281 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.217 281 G C 1.502 176.466 174.900 0.107 0.000 1.183 281 G CA 0.729 45.868 45.100 0.064 0.000 0.776 281 G HN 0.371 nan 8.290 nan 0.000 0.552 282 E N 0.046 120.288 120.200 0.069 0.000 2.097 282 E HA -0.134 4.215 4.350 -0.002 0.000 0.196 282 E C 2.558 179.197 176.600 0.065 0.000 1.000 282 E CA 1.180 57.615 56.400 0.058 0.000 0.804 282 E CB 0.030 29.754 29.700 0.041 0.000 0.740 282 E HN 0.292 nan 8.360 nan 0.000 0.454 283 E N -0.257 119.991 120.200 0.081 0.000 2.107 283 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 283 E C 1.791 178.434 176.600 0.071 0.000 0.982 283 E CA 0.698 57.140 56.400 0.070 0.000 0.809 283 E CB -0.329 29.421 29.700 0.085 0.000 0.756 283 E HN 0.376 nan 8.360 nan 0.000 0.459 284 Y N 1.842 122.147 120.300 0.007 0.000 2.181 284 Y HA -0.238 4.311 4.550 -0.002 0.000 0.288 284 Y C 2.555 178.452 175.900 -0.005 0.000 1.146 284 Y CA 2.225 60.324 58.100 -0.001 0.000 1.164 284 Y CB -0.073 38.383 38.460 -0.007 0.000 0.982 284 Y HN 0.062 nan 8.280 nan 0.000 0.515 285 Q N -0.051 119.792 119.800 0.072 0.000 2.084 285 Q HA -0.238 4.101 4.340 -0.002 0.000 0.202 285 Q C 2.502 178.461 176.000 -0.067 0.000 0.978 285 Q CA 1.645 57.448 55.803 0.000 0.000 0.844 285 Q CB -0.208 28.559 28.738 0.049 0.000 0.898 285 Q HN 0.441 nan 8.270 nan 0.000 0.426 286 R N -0.230 120.244 120.500 -0.044 0.000 2.092 286 R HA -0.130 4.209 4.340 -0.002 0.000 0.231 286 R C 2.224 178.474 176.300 -0.084 0.000 1.119 286 R CA 1.448 57.520 56.100 -0.047 0.000 0.970 286 R CB 0.007 30.294 30.300 -0.021 0.000 0.864 286 R HN 0.004 nan 8.270 nan 0.000 0.440 287 R N 0.111 120.536 120.500 -0.125 0.000 2.236 287 R HA 0.052 4.391 4.340 -0.002 0.000 0.208 287 R C 0.666 176.834 176.300 -0.221 0.000 1.036 287 R CA 1.268 57.276 56.100 -0.153 0.000 1.001 287 R CB 0.151 30.362 30.300 -0.149 0.000 0.896 287 R HN 0.257 nan 8.270 nan 0.000 0.464 288 N N -1.600 116.919 118.700 -0.301 0.000 2.145 288 N HA 0.090 4.829 4.740 -0.002 0.000 0.219 288 N C -0.375 175.032 175.510 -0.172 0.000 1.266 288 N CA 0.696 53.566 53.050 -0.299 0.000 0.902 288 N CB 1.217 39.364 38.487 -0.567 0.000 1.078 288 N HN 0.005 nan 8.380 nan 0.000 0.513 289 S N 0.406 116.029 115.700 -0.128 0.000 2.450 289 S HA -0.215 4.254 4.470 -0.002 0.000 0.248 289 S C 0.195 174.771 174.600 -0.040 0.000 1.240 289 S CA 0.915 59.076 58.200 -0.066 0.000 1.532 289 S CB -1.078 62.090 63.200 -0.053 0.000 1.941 289 S HN 0.501 nan 8.310 nan 0.000 0.623 290 I N 2.966 123.510 120.570 -0.044 0.000 2.412 290 I HA 0.403 4.572 4.170 -0.002 0.000 0.296 290 I C -2.561 173.613 176.117 0.095 0.000 0.987 290 I CA -2.539 58.774 61.300 0.021 0.000 1.180 290 I CB 1.862 39.884 38.000 0.037 0.000 1.340 290 I HN -0.167 nan 8.210 nan 0.000 0.455 291 P HA -0.032 nan 4.420 nan 0.000 0.269 291 P C 0.368 177.778 177.300 0.184 0.000 1.209 291 P CA -0.278 62.899 63.100 0.127 0.000 0.776 291 P CB 0.606 32.340 31.700 0.056 0.000 0.876 292 L N 4.009 125.334 121.223 0.170 0.000 2.042 292 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 292 L C 1.988 178.781 176.870 -0.128 0.000 1.076 292 L CA 1.953 56.718 54.840 -0.125 0.000 0.749 292 L CB -1.351 40.509 42.059 -0.331 0.000 0.893 292 L HN 0.446 nan 8.230 nan 0.000 0.432 293 E N -0.186 119.966 120.200 -0.080 0.000 2.160 293 E HA -0.265 4.084 4.350 -0.002 0.000 0.195 293 E C 1.841 178.408 176.600 -0.055 0.000 0.991 293 E CA 1.476 57.825 56.400 -0.084 0.000 0.810 293 E CB -0.562 29.099 29.700 -0.066 0.000 0.742 293 E HN 0.599 nan 8.360 nan 0.000 0.466 294 K N 0.726 121.117 120.400 -0.015 0.000 2.103 294 K HA 0.088 4.407 4.320 -0.002 0.000 0.204 294 K C 2.309 178.914 176.600 0.007 0.000 1.052 294 K CA 0.968 57.255 56.287 0.000 0.000 0.945 294 K CB -0.132 32.381 32.500 0.021 0.000 0.722 294 K HN 0.181 nan 8.250 nan 0.000 0.443 295 A N 1.592 124.432 122.820 0.033 0.000 1.969 295 A HA -0.099 4.219 4.320 -0.002 0.000 0.218 295 A C 2.082 179.656 177.584 -0.016 0.000 1.169 295 A CA 1.103 53.169 52.037 0.048 0.000 0.635 295 A CB -0.496 18.593 19.000 0.149 0.000 0.810 295 A HN 0.155 nan 8.150 nan 0.000 0.445 296 I N -1.377 119.150 120.570 -0.072 0.000 2.353 296 I HA -0.117 4.052 4.170 -0.002 0.000 0.248 296 I C 2.338 178.408 176.117 -0.077 0.000 1.119 296 I CA 1.681 62.920 61.300 -0.103 0.000 1.417 296 I CB -0.094 37.806 38.000 -0.168 0.000 1.078 296 I HN 0.343 nan 8.210 nan 0.000 0.421 297 T N 0.501 115.018 114.554 -0.062 0.000 3.163 297 T HA 0.012 4.361 4.350 -0.002 0.000 0.252 297 T C 1.642 176.328 174.700 -0.023 0.000 1.056 297 T CA 0.007 62.079 62.100 -0.046 0.000 0.947 297 T CB -0.167 68.672 68.868 -0.049 0.000 1.016 297 T HN 0.217 nan 8.240 nan 0.000 0.554 298 K N 0.796 121.188 120.400 -0.013 0.000 2.034 298 K HA -0.173 4.146 4.320 -0.002 0.000 0.214 298 K C 1.098 177.698 176.600 0.000 0.000 1.051 298 K CA 2.399 58.685 56.287 -0.001 0.000 0.931 298 K CB -0.003 32.502 32.500 0.009 0.000 0.715 298 K HN 0.385 nan 8.250 nan 0.000 0.446 299 D N -1.053 119.348 120.400 0.002 0.000 2.525 299 D HA 0.050 4.689 4.640 -0.002 0.000 0.248 299 D C 0.404 176.707 176.300 0.004 0.000 1.000 299 D CA 0.542 54.545 54.000 0.005 0.000 0.923 299 D CB 0.550 41.356 40.800 0.010 0.000 1.101 299 D HN 0.145 nan 8.370 nan 0.000 0.493 300 T N -0.062 114.496 114.554 0.007 0.000 2.930 300 T HA 0.554 4.902 4.350 -0.002 0.000 0.290 300 T C -0.027 174.672 174.700 -0.003 0.000 1.052 300 T CA -0.645 61.460 62.100 0.009 0.000 1.017 300 T CB 2.852 71.738 68.868 0.030 0.000 1.137 300 T HN -0.145 nan 8.240 nan 0.000 0.511 301 R N 0.609 121.106 120.500 -0.006 0.000 2.583 301 R HA 0.379 4.718 4.340 -0.002 0.000 0.282 301 R C 0.371 176.658 176.300 -0.022 0.000 1.288 301 R CA -0.311 55.776 56.100 -0.021 0.000 1.415 301 R CB -0.205 30.079 30.300 -0.026 0.000 1.331 301 R HN 0.841 nan 8.270 nan 0.000 0.719 302 G N -0.222 108.576 108.800 -0.004 0.000 2.508 302 G HA2 0.017 3.976 3.960 -0.002 0.000 0.278 302 G HA3 0.017 3.976 3.960 -0.002 0.000 0.278 302 G C 0.324 175.198 174.900 -0.043 0.000 1.389 302 G CA -0.299 44.789 45.100 -0.020 0.000 1.050 302 G HN 0.275 nan 8.290 nan 0.000 0.522 303 D N -1.264 119.059 120.400 -0.129 0.000 2.149 303 D HA -0.160 4.479 4.640 -0.002 0.000 0.198 303 D C 1.811 178.137 176.300 0.043 0.000 0.990 303 D CA 1.289 55.126 54.000 -0.271 0.000 0.839 303 D CB -0.151 40.122 40.800 -0.878 0.000 0.948 303 D HN 0.341 nan 8.370 nan 0.000 0.460 304 Y N 2.236 122.575 120.300 0.065 0.000 2.049 304 Y HA -0.238 4.311 4.550 -0.002 0.000 0.277 304 Y C 2.091 178.046 175.900 0.091 0.000 1.143 304 Y CA 1.822 60.050 58.100 0.214 0.000 1.115 304 Y CB -0.474 38.066 38.460 0.132 0.000 0.975 304 Y HN -0.170 nan 8.280 nan 0.000 0.487 305 E N 0.473 120.574 120.200 -0.165 0.000 2.118 305 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 305 E C 2.121 178.607 176.600 -0.189 0.000 0.992 305 E CA 1.782 58.007 56.400 -0.292 0.000 0.804 305 E CB -0.237 29.380 29.700 -0.138 0.000 0.741 305 E HN 0.480 nan 8.360 nan 0.000 0.458 306 K N -0.249 120.098 120.400 -0.088 0.000 2.026 306 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 306 K C 2.093 178.656 176.600 -0.061 0.000 1.048 306 K CA 1.568 57.819 56.287 -0.061 0.000 0.929 306 K CB -0.188 32.289 32.500 -0.038 0.000 0.713 306 K HN 0.084 nan 8.250 nan 0.000 0.439 307 M N 1.244 120.844 119.600 -0.000 0.000 2.086 307 M HA -0.131 4.348 4.480 -0.002 0.000 0.261 307 M C 1.659 177.833 176.300 -0.210 0.000 1.067 307 M CA 1.632 56.908 55.300 -0.040 0.000 1.116 307 M CB -0.286 32.374 32.600 0.099 0.000 1.348 307 M HN 0.083 nan 8.290 nan 0.000 0.407 308 L N -0.519 120.552 121.223 -0.255 0.000 1.989 308 L HA -0.191 4.147 4.340 -0.002 0.000 0.211 308 L C 2.498 179.213 176.870 -0.257 0.000 1.071 308 L CA 1.665 56.324 54.840 -0.303 0.000 0.749 308 L CB -1.540 40.287 42.059 -0.386 0.000 0.890 308 L HN 0.431 nan 8.230 nan 0.000 0.431 309 V N -2.200 117.588 119.914 -0.211 0.000 2.490 309 V HA -0.196 3.923 4.120 -0.002 0.000 0.250 309 V C 2.580 178.582 176.094 -0.154 0.000 1.061 309 V CA 1.594 63.797 62.300 -0.162 0.000 1.064 309 V CB -1.215 30.536 31.823 -0.121 0.000 0.670 309 V HN 0.329 nan 8.190 nan 0.000 0.461 310 A N 0.631 123.349 122.820 -0.169 0.000 1.930 310 A HA 0.028 4.347 4.320 -0.002 0.000 0.217 310 A C 2.234 179.646 177.584 -0.286 0.000 1.175 310 A CA 1.980 53.910 52.037 -0.178 0.000 0.627 310 A CB -0.636 18.256 19.000 -0.181 0.000 0.815 310 A HN 0.595 nan 8.150 nan 0.000 0.443 311 L N -0.945 120.056 121.223 -0.371 0.000 2.217 311 L HA -0.041 4.298 4.340 -0.002 0.000 0.211 311 L C 1.988 178.691 176.870 -0.279 0.000 1.107 311 L CA 0.562 55.123 54.840 -0.465 0.000 0.783 311 L CB -0.308 41.387 42.059 -0.608 0.000 0.919 311 L HN 0.331 nan 8.230 nan 0.000 0.442 312 L N -0.357 120.739 121.223 -0.212 0.000 2.599 312 L HA 0.089 4.428 4.340 -0.002 0.000 0.230 312 L C 1.498 178.310 176.870 -0.097 0.000 1.141 312 L CA 0.560 55.314 54.840 -0.144 0.000 0.877 312 L CB -0.326 41.650 42.059 -0.138 0.000 1.009 312 L HN 0.467 nan 8.230 nan 0.000 0.447 313 G N -0.108 108.633 108.800 -0.098 0.000 2.162 313 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.260 313 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.260 313 G C 0.218 175.104 174.900 -0.024 0.000 0.976 313 G CA -0.029 45.046 45.100 -0.041 0.000 0.655 313 G HN 0.362 nan 8.290 nan 0.000 0.533 314 E N 0.906 121.079 120.200 -0.046 0.000 3.170 314 E HA 0.208 4.557 4.350 -0.002 0.000 0.212 314 E C 0.686 177.265 176.600 -0.035 0.000 1.143 314 E CA -0.537 55.843 56.400 -0.034 0.000 1.139 314 E CB 0.324 29.998 29.700 -0.044 0.000 1.346 314 E HN 0.365 nan 8.360 nan 0.000 0.432 315 D N 1.097 121.491 120.400 -0.010 0.000 2.126 315 D HA -0.166 4.473 4.640 -0.002 0.000 0.190 315 D C 0.296 176.587 176.300 -0.014 0.000 1.001 315 D CA 1.300 55.300 54.000 -0.001 0.000 0.841 315 D CB 0.330 41.156 40.800 0.043 0.000 0.949 315 D HN 0.314 nan 8.370 nan 0.000 0.446 316 D N 0.826 121.220 120.400 -0.011 0.000 2.400 316 D HA 0.222 4.861 4.640 -0.002 0.000 0.243 316 D C 0.436 176.724 176.300 -0.020 0.000 1.184 316 D CA -0.008 53.983 54.000 -0.015 0.000 0.853 316 D CB 0.168 40.962 40.800 -0.011 0.000 0.944 316 D HN 0.071 nan 8.370 nan 0.000 0.501 317 A N 0.000 122.803 122.820 -0.029 0.000 2.254 317 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 317 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 317 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 317 A HN 0.000 nan 8.150 nan 0.000 0.486