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 3px3_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQADYSGEIA ELYDLVHQGK GKDYHREAAD LAALVRRHSP KAASLLDVAC DATA SEQUENCE GTGMHLRHLA DSFGTVEGLE LSADMLAIAR RRNPDAVLHH GDMRDFSLGR DATA SEQUENCE RFSAVTCMFS SIGALAGQAE LDAALERFAA HVLPDGVVVV EPWWFPENFT DATA SEQUENCE PGYVAAGTVE AGGTTVTRVS HSSREGEATR IEVHYLVAGP DRGITHHEES DATA SEQUENCE HRITLFTREQ YERAFTAAGL SVEFMPGGPS GRGLFTGLPG 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.227 177.300 -0.121 0.000 1.155 10 P CA 0.000 63.046 63.100 -0.090 0.000 0.800 10 P CB 0.000 31.637 31.700 -0.106 0.000 0.726 11 Q N 0.629 120.351 119.800 -0.131 0.000 2.432 11 Q HA 0.596 4.939 4.340 0.005 0.000 0.264 11 Q C 0.126 175.951 176.000 -0.292 0.000 1.035 11 Q CA 0.042 55.754 55.803 -0.153 0.000 0.908 11 Q CB 0.900 29.574 28.738 -0.107 0.000 1.280 11 Q HN 0.495 nan 8.270 nan 0.000 0.455 12 A N 2.047 124.717 122.820 -0.249 0.000 2.469 12 A HA 0.064 4.388 4.320 0.005 0.000 0.245 12 A C 0.291 177.811 177.584 -0.108 0.000 1.221 12 A CA 0.203 52.036 52.037 -0.340 0.000 0.946 12 A CB 0.251 19.136 19.000 -0.192 0.000 1.049 12 A HN 0.861 nan 8.150 nan 0.000 0.529 13 D N -2.339 118.030 120.400 -0.052 0.000 2.402 13 D HA 0.091 4.734 4.640 0.005 0.000 0.216 13 D C -0.439 175.992 176.300 0.217 0.000 1.128 13 D CA -0.644 53.420 54.000 0.107 0.000 0.833 13 D CB -0.889 39.958 40.800 0.077 0.000 0.971 13 D HN 0.213 nan 8.370 nan 0.000 0.503 14 Y N 0.663 121.048 120.300 0.141 0.000 3.001 14 Y HA -0.245 4.308 4.550 0.005 0.000 0.187 14 Y C 0.306 176.223 175.900 0.028 0.000 1.462 14 Y CA 0.635 58.793 58.100 0.098 0.000 0.936 14 Y CB -2.297 36.197 38.460 0.056 0.000 1.337 14 Y HN 0.289 nan 8.280 nan 0.000 0.428 15 S N -1.519 114.244 115.700 0.105 0.000 2.667 15 S HA 0.920 5.393 4.470 0.005 0.000 0.292 15 S C 0.701 175.306 174.600 0.008 0.000 1.126 15 S CA -0.302 57.928 58.200 0.050 0.000 0.881 15 S CB 2.228 65.449 63.200 0.034 0.000 1.132 15 S HN 1.735 nan 8.310 nan 0.000 0.492 16 G N 1.603 110.399 108.800 -0.008 0.000 2.583 16 G HA2 -0.374 3.589 3.960 0.005 0.000 0.292 16 G HA3 -0.374 3.589 3.960 0.005 0.000 0.292 16 G C 0.623 175.488 174.900 -0.058 0.000 1.203 16 G CA 0.963 46.048 45.100 -0.026 0.000 0.987 16 G HN 1.144 nan 8.290 nan 0.000 0.554 17 E N -0.046 120.096 120.200 -0.096 0.000 2.150 17 E HA -0.007 4.346 4.350 0.005 0.000 0.193 17 E C 2.688 179.126 176.600 -0.270 0.000 0.985 17 E CA 1.452 57.728 56.400 -0.207 0.000 0.814 17 E CB -0.156 29.340 29.700 -0.340 0.000 0.752 17 E HN 0.451 nan 8.360 nan 0.000 0.466 18 I N 0.913 121.355 120.570 -0.213 0.000 2.226 18 I HA -0.225 3.948 4.170 0.005 0.000 0.245 18 I C 2.330 178.436 176.117 -0.018 0.000 1.100 18 I CA 1.436 62.614 61.300 -0.204 0.000 1.374 18 I CB -1.583 36.364 38.000 -0.089 0.000 1.057 18 I HN 0.219 nan 8.210 nan 0.000 0.413 19 A N 0.436 123.277 122.820 0.035 0.000 1.933 19 A HA -0.199 4.124 4.320 0.005 0.000 0.218 19 A C 2.200 179.814 177.584 0.049 0.000 1.175 19 A CA 1.442 53.528 52.037 0.080 0.000 0.628 19 A CB -0.611 18.411 19.000 0.036 0.000 0.814 19 A HN 0.489 nan 8.150 nan 0.000 0.444 20 E N -0.475 119.712 120.200 -0.022 0.000 2.268 20 E HA -0.062 4.291 4.350 0.005 0.000 0.195 20 E C 1.563 178.154 176.600 -0.015 0.000 0.995 20 E CA 0.756 57.138 56.400 -0.030 0.000 0.836 20 E CB -0.162 29.498 29.700 -0.067 0.000 0.763 20 E HN 0.633 nan 8.360 nan 0.000 0.491 21 L N -0.381 120.812 121.223 -0.050 0.000 2.446 21 L HA -0.015 4.328 4.340 0.005 0.000 0.219 21 L C 2.054 178.979 176.870 0.092 0.000 1.116 21 L CA 0.071 54.877 54.840 -0.057 0.000 0.844 21 L CB -0.173 41.718 42.059 -0.281 0.000 0.970 21 L HN 0.148 nan 8.230 nan 0.000 0.457 22 Y N 1.600 121.938 120.300 0.062 0.000 2.040 22 Y HA -0.391 4.162 4.550 0.005 0.000 0.275 22 Y C 2.315 178.359 175.900 0.239 0.000 1.171 22 Y CA 2.177 60.409 58.100 0.219 0.000 1.123 22 Y CB 0.009 38.610 38.460 0.234 0.000 0.963 22 Y HN 0.234 nan 8.280 nan 0.000 0.493 23 D N 0.016 120.633 120.400 0.363 0.000 2.097 23 D HA -0.193 4.450 4.640 0.005 0.000 0.195 23 D C 2.145 178.522 176.300 0.128 0.000 0.989 23 D CA 1.479 55.615 54.000 0.228 0.000 0.827 23 D CB -0.647 40.232 40.800 0.131 0.000 0.966 23 D HN 0.376 nan 8.370 nan 0.000 0.456 24 L N 1.093 122.371 121.223 0.092 0.000 2.017 24 L HA -0.154 4.189 4.340 0.005 0.000 0.208 24 L C 2.439 179.335 176.870 0.042 0.000 1.073 24 L CA 1.413 56.289 54.840 0.061 0.000 0.745 24 L CB -0.665 41.422 42.059 0.048 0.000 0.894 24 L HN 0.057 nan 8.230 nan 0.000 0.432 25 V N -3.449 116.471 119.914 0.010 0.000 2.427 25 V HA -0.224 3.899 4.120 0.005 0.000 0.248 25 V C 2.462 178.461 176.094 -0.157 0.000 1.051 25 V CA 1.751 64.013 62.300 -0.062 0.000 1.048 25 V CB -1.268 30.534 31.823 -0.034 0.000 0.666 25 V HN 0.522 nan 8.190 nan 0.000 0.456 26 H N 0.199 119.260 119.070 -0.015 0.000 2.428 26 H HA -0.044 4.516 4.556 0.006 0.000 0.296 26 H C 2.367 177.712 175.328 0.029 0.000 1.062 26 H CA 2.017 58.053 56.048 -0.021 0.000 1.350 26 H CB -0.035 29.653 29.762 -0.122 0.000 1.403 26 H HN 0.591 nan 8.280 nan 0.000 0.533 27 Q N 1.066 120.957 119.800 0.151 0.000 2.096 27 Q HA -0.069 4.274 4.340 0.005 0.000 0.197 27 Q C 2.404 178.446 176.000 0.070 0.000 0.964 27 Q CA 1.223 57.096 55.803 0.117 0.000 0.838 27 Q CB -0.277 28.529 28.738 0.114 0.000 0.906 27 Q HN 0.417 nan 8.270 nan 0.000 0.444 28 G N 1.504 110.336 108.800 0.053 0.000 2.469 28 G HA2 -0.277 3.686 3.960 0.005 0.000 0.220 28 G HA3 -0.277 3.686 3.960 0.005 0.000 0.220 28 G C 1.384 176.308 174.900 0.039 0.000 1.136 28 G CA 0.995 46.119 45.100 0.039 0.000 0.759 28 G HN 0.371 nan 8.290 nan 0.000 0.562 29 K N -0.082 120.344 120.400 0.043 0.000 2.555 29 K HA 0.240 4.563 4.320 0.005 0.000 0.193 29 K C 1.633 178.269 176.600 0.060 0.000 1.032 29 K CA 0.446 56.770 56.287 0.061 0.000 1.004 29 K CB 0.072 32.629 32.500 0.094 0.000 0.804 29 K HN 0.404 nan 8.250 nan 0.000 0.496 30 G N 1.699 110.526 108.800 0.045 0.000 2.176 30 G HA2 -0.288 3.675 3.960 0.005 0.000 0.232 30 G HA3 -0.288 3.675 3.960 0.005 0.000 0.232 30 G C -0.132 174.761 174.900 -0.011 0.000 0.986 30 G CA -0.266 44.848 45.100 0.023 0.000 0.643 30 G HN 0.270 nan 8.290 nan 0.000 0.522 31 K N 0.955 121.339 120.400 -0.027 0.000 2.447 31 K HA 0.301 4.624 4.320 0.005 0.000 0.281 31 K C -0.930 175.583 176.600 -0.145 0.000 1.031 31 K CA -0.014 56.167 56.287 -0.177 0.000 1.019 31 K CB 0.315 32.610 32.500 -0.341 0.000 0.918 31 K HN 0.074 nan 8.250 nan 0.000 0.476 32 D N 4.615 124.894 120.400 -0.201 0.000 2.464 32 D HA 0.099 4.742 4.640 0.005 0.000 0.243 32 D C -0.142 176.071 176.300 -0.145 0.000 1.104 32 D CA -0.327 53.617 54.000 -0.092 0.000 0.883 32 D CB 0.351 41.118 40.800 -0.054 0.000 1.050 32 D HN 0.467 nan 8.370 nan 0.000 0.524 33 Y N 1.566 121.780 120.300 -0.144 0.000 2.395 33 Y HA -0.084 4.469 4.550 0.005 0.000 0.293 33 Y C 2.372 178.130 175.900 -0.238 0.000 1.123 33 Y CA 0.694 58.684 58.100 -0.184 0.000 1.227 33 Y CB -0.197 38.161 38.460 -0.169 0.000 1.012 33 Y HN 0.624 nan 8.280 nan 0.000 0.552 34 H N 1.060 119.859 119.070 -0.452 0.000 2.265 34 H HA -0.222 4.337 4.556 0.005 0.000 0.295 34 H C 2.443 177.655 175.328 -0.194 0.000 1.084 34 H CA 2.103 57.800 56.048 -0.585 0.000 1.261 34 H CB -0.026 29.440 29.762 -0.495 0.000 1.360 34 H HN 0.236 nan 8.280 nan 0.000 0.487 35 R N 0.610 121.085 120.500 -0.043 0.000 2.075 35 R HA -0.111 4.232 4.340 0.005 0.000 0.232 35 R C 2.339 178.591 176.300 -0.080 0.000 1.126 35 R CA 1.598 57.668 56.100 -0.049 0.000 0.963 35 R CB -0.019 30.283 30.300 0.003 0.000 0.858 35 R HN 0.538 nan 8.270 nan 0.000 0.435 36 E N -0.020 120.147 120.200 -0.054 0.000 2.051 36 E HA -0.179 4.174 4.350 0.005 0.000 0.192 36 E C 1.999 178.624 176.600 0.042 0.000 0.991 36 E CA 1.165 57.564 56.400 -0.002 0.000 0.799 36 E CB -0.146 29.583 29.700 0.048 0.000 0.748 36 E HN 0.422 nan 8.360 nan 0.000 0.449 37 A N 1.794 124.672 122.820 0.096 0.000 1.873 37 A HA -0.240 4.083 4.320 0.005 0.000 0.218 37 A C 2.450 180.043 177.584 0.015 0.000 1.193 37 A CA 2.098 54.197 52.037 0.103 0.000 0.629 37 A CB -0.930 18.156 19.000 0.144 0.000 0.826 37 A HN 0.316 nan 8.150 nan 0.000 0.447 38 A N 0.024 122.778 122.820 -0.109 0.000 1.873 38 A HA -0.271 4.052 4.320 0.005 0.000 0.218 38 A C 1.812 179.371 177.584 -0.042 0.000 1.193 38 A CA 2.149 54.119 52.037 -0.111 0.000 0.629 38 A CB -0.836 18.053 19.000 -0.185 0.000 0.826 38 A HN 0.510 nan 8.150 nan 0.000 0.447 39 D N -0.543 119.833 120.400 -0.039 0.000 2.104 39 D HA -0.142 4.501 4.640 0.005 0.000 0.194 39 D C 1.839 178.142 176.300 0.004 0.000 0.994 39 D CA 1.313 55.299 54.000 -0.023 0.000 0.830 39 D CB -0.523 40.255 40.800 -0.036 0.000 0.959 39 D HN 0.290 nan 8.370 nan 0.000 0.452 40 L N 1.024 122.256 121.223 0.015 0.000 2.012 40 L HA -0.111 4.233 4.340 0.005 0.000 0.210 40 L C 2.228 179.179 176.870 0.134 0.000 1.073 40 L CA 1.742 56.606 54.840 0.040 0.000 0.748 40 L CB -1.031 41.026 42.059 -0.004 0.000 0.891 40 L HN -0.014 nan 8.230 nan 0.000 0.431 41 A N -0.759 122.173 122.820 0.187 0.000 1.883 41 A HA -0.163 4.160 4.320 0.005 0.000 0.217 41 A C 2.450 180.097 177.584 0.106 0.000 1.186 41 A CA 2.051 54.237 52.037 0.249 0.000 0.624 41 A CB -1.202 17.842 19.000 0.073 0.000 0.822 41 A HN 0.534 nan 8.150 nan 0.000 0.444 42 A N -0.676 122.166 122.820 0.037 0.000 1.940 42 A HA -0.054 4.269 4.320 0.005 0.000 0.219 42 A C 2.155 179.760 177.584 0.035 0.000 1.176 42 A CA 1.849 53.891 52.037 0.009 0.000 0.631 42 A CB -0.568 18.424 19.000 -0.014 0.000 0.814 42 A HN 0.772 nan 8.150 nan 0.000 0.446 43 L N -0.331 120.932 121.223 0.065 0.000 2.044 43 L HA -0.040 4.303 4.340 0.005 0.000 0.205 43 L C 2.339 179.322 176.870 0.189 0.000 1.075 43 L CA 1.757 56.654 54.840 0.096 0.000 0.747 43 L CB -0.674 41.443 42.059 0.095 0.000 0.903 43 L HN 0.120 nan 8.230 nan 0.000 0.435 44 V N 0.594 120.629 119.914 0.201 0.000 2.250 44 V HA -0.377 3.746 4.120 0.005 0.000 0.250 44 V C 2.818 179.041 176.094 0.215 0.000 1.060 44 V CA 2.479 64.927 62.300 0.246 0.000 1.030 44 V CB -0.716 31.314 31.823 0.344 0.000 0.643 44 V HN 0.499 nan 8.190 nan 0.000 0.445 45 R N -0.738 119.850 120.500 0.147 0.000 2.081 45 R HA -0.171 4.172 4.340 0.005 0.000 0.235 45 R C 2.442 178.762 176.300 0.033 0.000 1.131 45 R CA 1.504 57.650 56.100 0.076 0.000 0.960 45 R CB -0.443 29.863 30.300 0.010 0.000 0.856 45 R HN 0.378 nan 8.270 nan 0.000 0.436 46 R N 0.301 120.791 120.500 -0.018 0.000 2.162 46 R HA -0.212 4.131 4.340 0.005 0.000 0.245 46 R C 2.188 178.400 176.300 -0.147 0.000 1.129 46 R CA 2.031 58.049 56.100 -0.136 0.000 0.940 46 R CB -0.319 29.817 30.300 -0.273 0.000 0.875 46 R HN 0.432 nan 8.270 nan 0.000 0.437 47 H N -2.251 116.844 119.070 0.043 0.000 2.448 47 H HA 0.103 4.662 4.556 0.005 0.000 0.292 47 H C 0.410 175.771 175.328 0.055 0.000 1.035 47 H CA 1.316 57.393 56.048 0.048 0.000 1.349 47 H CB 0.345 30.141 29.762 0.056 0.000 1.425 47 H HN 0.159 nan 8.280 nan 0.000 0.539 48 S N 0.598 116.400 115.700 0.171 0.000 2.293 48 S HA 0.227 4.700 4.470 0.005 0.000 0.154 48 S C -2.258 172.403 174.600 0.102 0.000 1.602 48 S CA -1.321 56.958 58.200 0.132 0.000 1.260 48 S CB 0.888 64.177 63.200 0.147 0.000 1.270 48 S HN -0.166 nan 8.310 nan 0.000 0.416 49 P HA -0.161 nan 4.420 nan 0.000 0.217 49 P C 0.342 177.664 177.300 0.037 0.000 1.151 49 P CA 1.405 64.527 63.100 0.037 0.000 0.849 49 P CB -0.012 31.701 31.700 0.021 0.000 0.787 50 K N -1.507 118.923 120.400 0.051 0.000 2.500 50 K HA 0.455 4.778 4.320 0.005 0.000 0.206 50 K C 0.396 177.043 176.600 0.078 0.000 1.034 50 K CA -0.312 56.003 56.287 0.046 0.000 1.179 50 K CB -0.667 31.856 32.500 0.038 0.000 0.884 50 K HN -0.063 nan 8.250 nan 0.000 0.493 51 A N 0.775 123.668 122.820 0.121 0.000 2.511 51 A HA 0.495 4.818 4.320 0.005 0.000 0.242 51 A C 0.917 178.656 177.584 0.257 0.000 1.069 51 A CA 0.302 52.471 52.037 0.219 0.000 0.763 51 A CB 0.315 19.524 19.000 0.350 0.000 1.001 51 A HN 0.476 nan 8.150 nan 0.000 0.498 52 A N 1.784 124.774 122.820 0.283 0.000 2.140 52 A HA 0.518 4.841 4.320 0.005 0.000 0.199 52 A C 0.860 178.629 177.584 0.307 0.000 1.416 52 A CA 0.942 53.126 52.037 0.245 0.000 1.018 52 A CB -0.098 18.982 19.000 0.134 0.000 1.117 52 A HN 1.668 nan 8.150 nan 0.000 0.480 53 S N -0.996 114.874 115.700 0.283 0.000 2.595 53 S HA 0.807 5.281 4.470 0.005 0.000 0.281 53 S C -1.089 173.593 174.600 0.136 0.000 1.117 53 S CA -0.610 57.740 58.200 0.250 0.000 0.873 53 S CB 1.670 65.019 63.200 0.249 0.000 1.108 53 S HN 0.948 nan 8.310 nan 0.000 0.477 54 L N 1.332 122.599 121.223 0.073 0.000 2.526 54 L HA 0.707 5.050 4.340 0.005 0.000 0.263 54 L C -2.215 174.431 176.870 -0.374 0.000 0.943 54 L CA -0.889 53.806 54.840 -0.242 0.000 0.859 54 L CB 1.889 43.547 42.059 -0.669 0.000 1.313 54 L HN 0.850 nan 8.230 nan 0.000 0.406 55 L N 3.767 124.614 121.223 -0.626 0.000 2.287 55 L HA 0.556 4.899 4.340 0.005 0.000 0.287 55 L C -1.005 175.550 176.870 -0.524 0.000 1.022 55 L CA 0.198 54.526 54.840 -0.853 0.000 0.814 55 L CB 1.375 42.642 42.059 -1.320 0.000 1.217 55 L HN 0.613 nan 8.230 nan 0.000 0.420 56 D N 4.004 124.157 120.400 -0.412 0.000 2.412 56 D HA 0.349 4.992 4.640 0.005 0.000 0.224 56 D C -0.799 175.294 176.300 -0.345 0.000 1.093 56 D CA -0.097 53.707 54.000 -0.326 0.000 0.850 56 D CB 1.081 41.757 40.800 -0.206 0.000 1.046 56 D HN 0.322 nan 8.370 nan 0.000 0.507 57 V N 2.898 122.563 119.914 -0.415 0.000 2.607 57 V HA 0.538 4.661 4.120 0.005 0.000 0.289 57 V C 0.885 176.831 176.094 -0.245 0.000 1.053 57 V CA -0.402 61.648 62.300 -0.416 0.000 0.996 57 V CB 1.066 32.549 31.823 -0.568 0.000 0.995 57 V HN 0.869 nan 8.190 nan 0.000 0.476 58 A N 2.605 125.305 122.820 -0.200 0.000 2.610 58 A HA -0.219 4.104 4.320 0.005 0.000 0.299 58 A C 1.263 178.765 177.584 -0.136 0.000 1.487 58 A CA 0.753 52.705 52.037 -0.142 0.000 0.743 58 A CB -2.029 16.919 19.000 -0.086 0.000 1.070 58 A HN 1.861 nan 8.150 nan 0.000 0.439 59 C N -1.617 117.593 119.300 -0.150 0.000 2.511 59 C HA 0.458 4.921 4.460 0.005 0.000 0.277 59 C C 2.403 177.313 174.990 -0.133 0.000 1.451 59 C CA 0.148 59.100 59.018 -0.110 0.000 1.735 59 C CB -1.718 25.948 27.740 -0.123 0.000 1.704 59 C HN 2.632 nan 8.230 nan 0.000 0.571 60 G N 2.015 110.690 108.800 -0.209 0.000 2.651 60 G HA2 -0.415 3.548 3.960 0.005 0.000 0.315 60 G HA3 -0.415 3.548 3.960 0.005 0.000 0.315 60 G C 0.969 175.697 174.900 -0.288 0.000 1.258 60 G CA 2.283 47.183 45.100 -0.333 0.000 1.002 60 G HN 1.278 nan 8.290 nan 0.000 0.551 61 T N -0.814 113.541 114.554 -0.331 0.000 3.215 61 T HA 0.419 4.772 4.350 0.005 0.000 0.254 61 T C 2.302 176.889 174.700 -0.188 0.000 1.149 61 T CA 1.429 63.389 62.100 -0.233 0.000 1.042 61 T CB -0.212 68.542 68.868 -0.190 0.000 0.966 61 T HN 2.722 nan 8.240 nan 0.000 0.534 62 G N 1.304 109.999 108.800 -0.174 0.000 2.153 62 G HA2 -0.299 3.664 3.960 0.005 0.000 0.252 62 G HA3 -0.299 3.664 3.960 0.005 0.000 0.252 62 G C 0.862 175.660 174.900 -0.169 0.000 0.994 62 G CA 0.458 45.474 45.100 -0.140 0.000 0.698 62 G HN 0.392 nan 8.290 nan 0.000 0.521 63 M N -0.696 118.727 119.600 -0.296 0.000 2.086 63 M HA -0.025 4.458 4.480 0.005 0.000 0.261 63 M C 2.103 178.302 176.300 -0.169 0.000 1.067 63 M CA 2.253 57.281 55.300 -0.454 0.000 1.116 63 M CB -1.198 30.650 32.600 -1.254 0.000 1.348 63 M HN 0.554 nan 8.290 nan 0.000 0.407 64 H N -0.130 118.952 119.070 0.021 0.000 2.321 64 H HA -0.054 4.505 4.556 0.006 0.000 0.300 64 H C 2.200 177.580 175.328 0.087 0.000 1.087 64 H CA 1.334 57.498 56.048 0.194 0.000 1.319 64 H CB -0.096 29.766 29.762 0.167 0.000 1.379 64 H HN 0.213 nan 8.280 nan 0.000 0.501 65 L N 0.304 121.602 121.223 0.125 0.000 2.043 65 L HA -0.261 4.082 4.340 0.005 0.000 0.212 65 L C 2.748 179.627 176.870 0.014 0.000 1.075 65 L CA 1.326 56.187 54.840 0.035 0.000 0.752 65 L CB -0.366 41.673 42.059 -0.032 0.000 0.891 65 L HN 0.298 nan 8.230 nan 0.000 0.432 66 R N -0.711 119.752 120.500 -0.061 0.000 2.105 66 R HA -0.179 4.164 4.340 0.005 0.000 0.239 66 R C 2.205 178.413 176.300 -0.153 0.000 1.135 66 R CA 1.551 57.558 56.100 -0.154 0.000 0.967 66 R CB -0.242 29.883 30.300 -0.292 0.000 0.861 66 R HN 0.537 nan 8.270 nan 0.000 0.442 67 H N 0.022 119.134 119.070 0.069 0.000 2.448 67 H HA 0.002 4.561 4.556 0.005 0.000 0.292 67 H C 2.220 177.606 175.328 0.096 0.000 1.035 67 H CA 0.911 57.012 56.048 0.088 0.000 1.349 67 H CB 0.042 29.865 29.762 0.101 0.000 1.425 67 H HN 0.198 nan 8.280 nan 0.000 0.539 68 L N 0.597 121.965 121.223 0.242 0.000 2.191 68 L HA -0.094 4.249 4.340 0.005 0.000 0.212 68 L C 2.779 179.809 176.870 0.267 0.000 1.103 68 L CA 0.726 55.729 54.840 0.272 0.000 0.769 68 L CB -0.416 41.766 42.059 0.205 0.000 0.908 68 L HN 0.192 nan 8.230 nan 0.000 0.438 69 A N -0.367 122.547 122.820 0.157 0.000 2.019 69 A HA -0.208 4.115 4.320 0.005 0.000 0.219 69 A C 1.739 179.386 177.584 0.104 0.000 1.164 69 A CA 1.746 53.856 52.037 0.121 0.000 0.644 69 A CB -0.357 18.677 19.000 0.057 0.000 0.805 69 A HN 0.337 nan 8.150 nan 0.000 0.449 70 D N -0.893 119.566 120.400 0.099 0.000 2.355 70 D HA 0.073 4.716 4.640 0.005 0.000 0.218 70 D C 1.454 177.767 176.300 0.021 0.000 1.004 70 D CA 0.909 54.947 54.000 0.065 0.000 0.880 70 D CB 0.342 41.196 40.800 0.089 0.000 0.911 70 D HN 0.381 nan 8.370 nan 0.000 0.528 71 S N -0.936 114.773 115.700 0.015 0.000 2.575 71 S HA 0.202 4.675 4.470 0.005 0.000 0.230 71 S C 0.222 174.592 174.600 -0.384 0.000 1.062 71 S CA -0.316 57.773 58.200 -0.187 0.000 0.913 71 S CB 1.012 64.066 63.200 -0.243 0.000 0.837 71 S HN 0.015 nan 8.310 nan 0.000 0.487 72 F N 0.680 120.649 119.950 0.032 0.000 2.495 72 F HA 0.536 5.066 4.527 0.005 0.000 0.327 72 F C 1.458 177.282 175.800 0.040 0.000 1.103 72 F CA -0.885 57.139 58.000 0.039 0.000 0.949 72 F CB 1.147 40.175 39.000 0.047 0.000 1.142 72 F HN 0.104 nan 8.300 nan 0.000 0.457 73 G N 1.201 110.110 108.800 0.182 0.000 2.476 73 G HA2 -0.103 3.860 3.960 0.005 0.000 0.218 73 G HA3 -0.103 3.860 3.960 0.005 0.000 0.218 73 G C 0.257 175.237 174.900 0.133 0.000 1.164 73 G CA 0.962 46.136 45.100 0.123 0.000 0.768 73 G HN 0.510 nan 8.290 nan 0.000 0.560 74 T N -0.179 114.480 114.554 0.175 0.000 2.881 74 T HA 0.510 4.863 4.350 0.005 0.000 0.291 74 T C -0.559 174.243 174.700 0.169 0.000 0.990 74 T CA -0.403 61.789 62.100 0.153 0.000 0.976 74 T CB 2.144 71.100 68.868 0.146 0.000 0.970 74 T HN 0.496 nan 8.240 nan 0.000 0.438 75 V N 0.919 120.901 119.914 0.114 0.000 2.815 75 V HA 0.941 5.064 4.120 0.005 0.000 0.314 75 V C -0.661 175.447 176.094 0.024 0.000 1.064 75 V CA -0.939 61.389 62.300 0.047 0.000 0.952 75 V CB 2.090 33.922 31.823 0.015 0.000 1.020 75 V HN 0.899 nan 8.190 nan 0.000 0.439 76 E N 0.945 121.103 120.200 -0.069 0.000 2.390 76 E HA 0.771 5.124 4.350 0.005 0.000 0.277 76 E C -0.527 175.962 176.600 -0.186 0.000 0.939 76 E CA -0.289 56.062 56.400 -0.082 0.000 0.769 76 E CB 2.344 32.049 29.700 0.008 0.000 1.251 76 E HN 1.273 nan 8.360 nan 0.000 0.450 77 G N 1.147 109.865 108.800 -0.135 0.000 2.658 77 G HA2 0.648 4.611 3.960 0.005 0.000 0.292 77 G HA3 0.648 4.611 3.960 0.005 0.000 0.292 77 G C -1.819 173.010 174.900 -0.118 0.000 1.320 77 G CA -0.714 44.284 45.100 -0.170 0.000 0.933 77 G HN 0.439 nan 8.290 nan 0.000 0.476 78 L N 0.081 121.173 121.223 -0.218 0.000 2.409 78 L HA 0.839 5.182 4.340 0.005 0.000 0.272 78 L C -1.113 175.643 176.870 -0.189 0.000 0.980 78 L CA -0.647 54.060 54.840 -0.223 0.000 0.826 78 L CB 2.273 44.023 42.059 -0.516 0.000 1.268 78 L HN 0.554 nan 8.230 nan 0.000 0.407 79 E N 3.383 123.528 120.200 -0.091 0.000 2.275 79 E HA 0.275 4.628 4.350 0.005 0.000 0.270 79 E C -0.448 176.181 176.600 0.048 0.000 0.882 79 E CA -0.604 55.758 56.400 -0.063 0.000 0.758 79 E CB 1.863 31.510 29.700 -0.088 0.000 1.195 79 E HN 0.603 nan 8.360 nan 0.000 0.419 80 L N 3.038 124.276 121.223 0.024 0.000 2.109 80 L HA 0.243 4.586 4.340 0.005 0.000 0.207 80 L C 0.660 177.654 176.870 0.207 0.000 1.086 80 L CA 1.317 56.208 54.840 0.084 0.000 0.760 80 L CB -0.064 42.017 42.059 0.038 0.000 0.910 80 L HN 0.436 nan 8.230 nan 0.000 0.437 81 S N -0.766 114.998 115.700 0.108 0.000 2.439 81 S HA 0.471 4.944 4.470 0.005 0.000 0.282 81 S C 1.340 175.928 174.600 -0.021 0.000 1.170 81 S CA -0.108 58.144 58.200 0.087 0.000 1.054 81 S CB 1.258 64.496 63.200 0.064 0.000 0.956 81 S HN 0.464 nan 8.310 nan 0.000 0.490 82 A N 4.573 127.340 122.820 -0.089 0.000 1.933 82 A HA -0.067 4.256 4.320 0.005 0.000 0.218 82 A C 1.729 179.216 177.584 -0.161 0.000 1.175 82 A CA 1.723 53.580 52.037 -0.301 0.000 0.628 82 A CB -0.518 18.288 19.000 -0.323 0.000 0.814 82 A HN 0.823 nan 8.150 nan 0.000 0.444 83 D N -0.612 119.741 120.400 -0.079 0.000 2.149 83 D HA -0.085 4.558 4.640 0.005 0.000 0.201 83 D C 2.046 178.301 176.300 -0.074 0.000 0.972 83 D CA 0.953 54.916 54.000 -0.062 0.000 0.835 83 D CB -0.295 40.490 40.800 -0.025 0.000 0.966 83 D HN 0.271 nan 8.370 nan 0.000 0.476 84 M N 0.247 119.799 119.600 -0.080 0.000 2.080 84 M HA -0.106 4.378 4.480 0.005 0.000 0.260 84 M C 2.256 178.470 176.300 -0.143 0.000 1.068 84 M CA 0.761 55.978 55.300 -0.138 0.000 1.109 84 M CB -0.961 31.520 32.600 -0.197 0.000 1.342 84 M HN 0.075 nan 8.290 nan 0.000 0.405 85 L N 0.734 121.876 121.223 -0.136 0.000 2.131 85 L HA -0.078 4.265 4.340 0.005 0.000 0.210 85 L C 2.450 179.243 176.870 -0.128 0.000 1.092 85 L CA 1.874 56.632 54.840 -0.137 0.000 0.759 85 L CB -0.811 41.158 42.059 -0.151 0.000 0.903 85 L HN 0.233 nan 8.230 nan 0.000 0.435 86 A N -0.375 122.372 122.820 -0.122 0.000 1.897 86 A HA -0.120 4.203 4.320 0.005 0.000 0.215 86 A C 2.224 179.755 177.584 -0.088 0.000 1.181 86 A CA 1.735 53.711 52.037 -0.101 0.000 0.620 86 A CB -0.740 18.206 19.000 -0.089 0.000 0.821 86 A HN 0.469 nan 8.150 nan 0.000 0.443 87 I N 0.007 120.523 120.570 -0.089 0.000 2.163 87 I HA -0.327 3.846 4.170 0.005 0.000 0.243 87 I C 2.953 179.012 176.117 -0.096 0.000 1.085 87 I CA 1.240 62.490 61.300 -0.084 0.000 1.347 87 I CB -0.368 37.583 38.000 -0.083 0.000 1.044 87 I HN 0.358 nan 8.210 nan 0.000 0.408 88 A N 0.739 123.491 122.820 -0.113 0.000 1.898 88 A HA -0.184 4.139 4.320 0.005 0.000 0.216 88 A C 2.401 179.924 177.584 -0.101 0.000 1.181 88 A CA 1.407 53.374 52.037 -0.117 0.000 0.620 88 A CB -0.543 18.380 19.000 -0.130 0.000 0.819 88 A HN 0.302 nan 8.150 nan 0.000 0.442 89 R N -0.654 119.788 120.500 -0.097 0.000 2.081 89 R HA -0.096 4.247 4.340 0.005 0.000 0.235 89 R C 2.454 178.710 176.300 -0.073 0.000 1.131 89 R CA 1.577 57.626 56.100 -0.086 0.000 0.960 89 R CB -0.283 29.966 30.300 -0.085 0.000 0.856 89 R HN 0.498 nan 8.270 nan 0.000 0.436 90 R N -0.071 120.387 120.500 -0.070 0.000 2.081 90 R HA -0.141 4.202 4.340 0.005 0.000 0.235 90 R C 2.351 178.613 176.300 -0.063 0.000 1.131 90 R CA 1.445 57.509 56.100 -0.060 0.000 0.960 90 R CB -0.252 30.016 30.300 -0.054 0.000 0.856 90 R HN 0.156 nan 8.270 nan 0.000 0.436 91 R N 0.546 121.001 120.500 -0.076 0.000 2.115 91 R HA 0.001 4.344 4.340 0.005 0.000 0.226 91 R C 0.080 176.330 176.300 -0.082 0.000 1.100 91 R CA 1.021 57.070 56.100 -0.085 0.000 0.980 91 R CB 0.307 30.543 30.300 -0.107 0.000 0.875 91 R HN 0.153 nan 8.270 nan 0.000 0.445 92 N N 0.813 119.467 118.700 -0.077 0.000 2.757 92 N HA 0.127 4.870 4.740 0.005 0.000 0.296 92 N C -2.299 173.177 175.510 -0.057 0.000 1.874 92 N CA -0.995 52.014 53.050 -0.067 0.000 0.885 92 N CB 1.757 40.201 38.487 -0.072 0.000 1.242 92 N HN 0.231 nan 8.380 nan 0.000 0.488 93 P HA -0.059 nan 4.420 nan 0.000 0.220 93 P C 0.204 177.482 177.300 -0.036 0.000 1.148 93 P CA 1.182 64.256 63.100 -0.044 0.000 0.803 93 P CB 0.483 32.160 31.700 -0.037 0.000 0.782 94 D N -0.478 119.905 120.400 -0.029 0.000 2.328 94 D HA 0.232 4.876 4.640 0.005 0.000 0.221 94 D C 0.913 177.203 176.300 -0.018 0.000 1.072 94 D CA 0.131 54.120 54.000 -0.019 0.000 0.850 94 D CB 0.282 41.076 40.800 -0.009 0.000 0.922 94 D HN 0.174 nan 8.370 nan 0.000 0.516 95 A N 0.144 122.945 122.820 -0.031 0.000 2.299 95 A HA 0.556 4.879 4.320 0.005 0.000 0.332 95 A C -0.082 177.464 177.584 -0.063 0.000 1.131 95 A CA -0.547 51.471 52.037 -0.030 0.000 0.844 95 A CB 1.421 20.401 19.000 -0.032 0.000 1.251 95 A HN -0.039 nan 8.150 nan 0.000 0.486 96 V N 1.407 121.278 119.914 -0.072 0.000 2.461 96 V HA 0.351 4.474 4.120 0.005 0.000 0.275 96 V C -0.828 175.104 176.094 -0.270 0.000 1.047 96 V CA -0.106 62.088 62.300 -0.177 0.000 0.955 96 V CB 0.732 32.450 31.823 -0.173 0.000 0.988 96 V HN 0.597 nan 8.190 nan 0.000 0.471 97 L N 5.754 126.791 121.223 -0.311 0.000 2.376 97 L HA 0.524 4.867 4.340 0.005 0.000 0.275 97 L C -0.176 176.542 176.870 -0.253 0.000 0.987 97 L CA -0.379 54.312 54.840 -0.247 0.000 0.828 97 L CB 1.594 43.565 42.059 -0.147 0.000 1.249 97 L HN 0.581 nan 8.230 nan 0.000 0.409 98 H N 2.074 121.115 119.070 -0.047 0.000 2.467 98 H HA 0.243 4.802 4.556 0.005 0.000 0.331 98 H C -0.620 174.725 175.328 0.029 0.000 1.120 98 H CA -0.369 55.675 56.048 -0.007 0.000 1.270 98 H CB 1.638 31.387 29.762 -0.022 0.000 1.466 98 H HN 0.580 nan 8.280 nan 0.000 0.504 99 H N 1.713 120.819 119.070 0.060 0.000 2.761 99 H HA 0.394 4.953 4.556 0.005 0.000 0.284 99 H C -0.211 175.132 175.328 0.025 0.000 1.105 99 H CA -0.396 55.661 56.048 0.015 0.000 1.352 99 H CB 0.071 29.839 29.762 0.010 0.000 1.423 99 H HN 0.927 nan 8.280 nan 0.000 0.464 100 G N 3.603 112.355 108.800 -0.081 0.000 2.428 100 G HA2 0.053 4.016 3.960 0.005 0.000 0.304 100 G HA3 0.053 4.016 3.960 0.005 0.000 0.304 100 G C -1.981 172.868 174.900 -0.086 0.000 1.303 100 G CA -0.676 44.357 45.100 -0.111 0.000 0.825 100 G HN 0.527 nan 8.290 nan 0.000 0.484 101 D N -0.126 120.259 120.400 -0.026 0.000 2.757 101 D HA 0.345 4.988 4.640 0.005 0.000 0.249 101 D C 1.519 177.880 176.300 0.103 0.000 1.168 101 D CA -0.683 53.325 54.000 0.013 0.000 0.870 101 D CB 1.869 42.682 40.800 0.021 0.000 1.411 101 D HN 0.510 nan 8.370 nan 0.000 0.525 102 M N 2.218 121.870 119.600 0.088 0.000 2.557 102 M HA 0.094 4.577 4.480 0.005 0.000 0.259 102 M C 1.089 177.566 176.300 0.295 0.000 1.086 102 M CA 0.769 56.204 55.300 0.225 0.000 1.096 102 M CB 0.211 32.946 32.600 0.224 0.000 1.424 102 M HN 0.113 nan 8.290 nan 0.000 0.488 103 R N 1.470 122.060 120.500 0.151 0.000 2.153 103 R HA -0.032 4.311 4.340 0.005 0.000 0.218 103 R C -0.021 176.310 176.300 0.051 0.000 1.072 103 R CA 1.346 57.480 56.100 0.056 0.000 0.990 103 R CB 0.091 30.407 30.300 0.027 0.000 0.889 103 R HN 0.662 nan 8.270 nan 0.000 0.452 104 D N -0.495 119.979 120.400 0.123 0.000 3.256 104 D HA -0.002 4.641 4.640 0.005 0.000 0.332 104 D C -0.422 175.929 176.300 0.085 0.000 1.327 104 D CA -0.642 53.385 54.000 0.046 0.000 0.735 104 D CB -0.743 40.071 40.800 0.024 0.000 1.280 104 D HN -0.007 nan 8.370 nan 0.000 0.572 105 F N -0.957 118.990 119.950 -0.006 0.000 2.411 105 F HA 0.858 5.388 4.527 0.005 0.000 0.324 105 F C 0.051 175.891 175.800 0.067 0.000 1.086 105 F CA -1.600 56.387 58.000 -0.022 0.000 1.028 105 F CB 1.554 40.492 39.000 -0.102 0.000 1.284 105 F HN -0.079 nan 8.300 nan 0.000 0.501 106 S N 1.404 117.170 115.700 0.110 0.000 2.673 106 S HA 0.438 4.911 4.470 0.005 0.000 0.256 106 S C -0.008 174.716 174.600 0.208 0.000 1.141 106 S CA -0.650 57.625 58.200 0.124 0.000 1.109 106 S CB 0.203 63.415 63.200 0.020 0.000 1.101 106 S HN 0.776 nan 8.310 nan 0.000 0.471 107 L N 2.896 124.390 121.223 0.451 0.000 2.529 107 L HA 0.313 4.656 4.340 0.005 0.000 0.223 107 L C 1.881 178.838 176.870 0.144 0.000 1.113 107 L CA 0.548 55.518 54.840 0.217 0.000 0.861 107 L CB -0.316 41.893 42.059 0.250 0.000 1.012 107 L HN 0.896 nan 8.230 nan 0.000 0.461 108 G N 1.558 110.407 108.800 0.082 0.000 2.176 108 G HA2 -0.274 3.689 3.960 0.005 0.000 0.253 108 G HA3 -0.274 3.689 3.960 0.005 0.000 0.253 108 G C 0.328 175.206 174.900 -0.037 0.000 0.979 108 G CA 0.492 45.594 45.100 0.003 0.000 0.641 108 G HN 0.541 nan 8.290 nan 0.000 0.530 109 R N -1.851 118.630 120.500 -0.032 0.000 2.733 109 R HA 0.829 5.172 4.340 0.005 0.000 0.272 109 R C -0.733 175.439 176.300 -0.212 0.000 1.029 109 R CA -1.268 54.744 56.100 -0.147 0.000 0.888 109 R CB 1.022 31.209 30.300 -0.188 0.000 1.251 109 R HN 0.183 nan 8.270 nan 0.000 0.464 110 R N 0.143 120.432 120.500 -0.351 0.000 2.892 110 R HA 0.607 4.950 4.340 0.005 0.000 0.265 110 R C -1.189 174.787 176.300 -0.540 0.000 1.025 110 R CA -0.720 55.234 56.100 -0.243 0.000 0.982 110 R CB 1.573 31.822 30.300 -0.085 0.000 1.185 110 R HN 0.356 nan 8.270 nan 0.000 0.484 111 F N -1.146 118.839 119.950 0.059 0.000 2.588 111 F HA 0.264 4.794 4.527 0.005 0.000 0.314 111 F C 1.148 176.963 175.800 0.025 0.000 1.069 111 F CA -0.765 57.256 58.000 0.036 0.000 0.931 111 F CB 2.274 41.283 39.000 0.015 0.000 1.260 111 F HN 0.455 nan 8.300 nan 0.000 0.465 112 S N 0.741 116.551 115.700 0.184 0.000 2.400 112 S HA 0.087 4.560 4.470 0.005 0.000 0.232 112 S C 0.531 175.192 174.600 0.102 0.000 1.025 112 S CA 1.209 59.492 58.200 0.138 0.000 0.993 112 S CB -0.154 63.150 63.200 0.173 0.000 0.808 112 S HN 0.634 nan 8.310 nan 0.000 0.478 113 A N 0.662 123.508 122.820 0.043 0.000 2.455 113 A HA 0.672 4.995 4.320 0.005 0.000 0.300 113 A C -1.100 176.429 177.584 -0.092 0.000 1.040 113 A CA -0.528 51.476 52.037 -0.056 0.000 0.697 113 A CB 1.565 20.434 19.000 -0.219 0.000 1.265 113 A HN 0.054 nan 8.150 nan 0.000 0.407 114 V N 2.645 122.503 119.914 -0.093 0.000 2.407 114 V HA 0.661 4.784 4.120 0.005 0.000 0.291 114 V C 0.307 176.232 176.094 -0.281 0.000 1.018 114 V CA -0.062 62.111 62.300 -0.212 0.000 0.842 114 V CB 1.563 33.311 31.823 -0.125 0.000 0.996 114 V HN 1.130 nan 8.190 nan 0.000 0.426 115 T N 0.615 114.958 114.554 -0.352 0.000 2.950 115 T HA 0.695 5.048 4.350 0.005 0.000 0.288 115 T C -0.587 173.896 174.700 -0.360 0.000 1.035 115 T CA -0.848 61.077 62.100 -0.292 0.000 1.028 115 T CB 1.913 70.626 68.868 -0.258 0.000 1.109 115 T HN 0.746 nan 8.240 nan 0.000 0.514 116 C N 3.858 123.027 119.300 -0.219 0.000 2.887 116 C HA 0.641 5.104 4.460 0.005 0.000 0.379 116 C C -1.207 173.779 174.990 -0.007 0.000 1.064 116 C CA -0.638 58.290 59.018 -0.149 0.000 1.282 116 C CB -0.207 27.463 27.740 -0.118 0.000 1.749 116 C HN 0.928 nan 8.230 nan 0.000 0.489 117 M N 4.877 124.486 119.600 0.015 0.000 2.724 117 M HA 0.566 5.049 4.480 0.005 0.000 0.310 117 M C 0.296 176.755 176.300 0.264 0.000 1.217 117 M CA -0.806 54.541 55.300 0.077 0.000 0.894 117 M CB 0.906 33.467 32.600 -0.065 0.000 1.719 117 M HN 0.721 nan 8.290 nan 0.000 0.479 118 F N 1.391 121.382 119.950 0.068 0.000 3.080 118 F HA -0.298 4.231 4.527 0.004 0.000 0.292 118 F C 0.506 176.371 175.800 0.108 0.000 0.891 118 F CA 1.057 59.104 58.000 0.078 0.000 1.086 118 F CB -2.063 36.996 39.000 0.098 0.000 1.095 118 F HN 0.821 nan 8.300 nan 0.000 0.633 119 S N -1.881 113.923 115.700 0.173 0.000 3.476 119 S HA -0.280 4.193 4.470 0.005 0.000 0.309 119 S C 1.414 176.071 174.600 0.096 0.000 1.222 119 S CA 0.966 59.267 58.200 0.169 0.000 0.922 119 S CB -1.683 61.676 63.200 0.265 0.000 1.023 119 S HN 0.689 nan 8.310 nan 0.000 0.591 120 S N 0.622 116.375 115.700 0.087 0.000 2.400 120 S HA -0.106 4.367 4.470 0.005 0.000 0.232 120 S C 1.685 176.352 174.600 0.111 0.000 1.025 120 S CA 1.366 59.593 58.200 0.045 0.000 0.993 120 S CB -0.252 62.968 63.200 0.035 0.000 0.808 120 S HN 0.596 nan 8.310 nan 0.000 0.478 121 I N 2.247 122.940 120.570 0.205 0.000 2.423 121 I HA -0.119 4.055 4.170 0.005 0.000 0.254 121 I C 2.091 178.411 176.117 0.338 0.000 1.151 121 I CA 0.910 62.380 61.300 0.283 0.000 1.421 121 I CB -0.733 37.497 38.000 0.384 0.000 1.079 121 I HN 0.291 nan 8.210 nan 0.000 0.431 122 G N -0.448 108.530 108.800 0.298 0.000 2.559 122 G HA2 -0.113 3.850 3.960 0.005 0.000 0.216 122 G HA3 -0.113 3.850 3.960 0.005 0.000 0.216 122 G C 1.665 176.582 174.900 0.028 0.000 1.126 122 G CA 0.506 45.727 45.100 0.202 0.000 0.778 122 G HN 0.545 nan 8.290 nan 0.000 0.543 123 A N -0.015 122.833 122.820 0.047 0.000 2.121 123 A HA 0.310 4.633 4.320 0.005 0.000 0.218 123 A C 1.231 178.860 177.584 0.075 0.000 1.154 123 A CA 0.186 52.248 52.037 0.043 0.000 0.679 123 A CB -0.160 18.885 19.000 0.075 0.000 0.795 123 A HN 0.350 nan 8.150 nan 0.000 0.458 124 L N -0.510 120.804 121.223 0.152 0.000 2.418 124 L HA 0.514 4.857 4.340 0.005 0.000 0.265 124 L C 0.338 177.318 176.870 0.183 0.000 1.143 124 L CA -0.428 54.520 54.840 0.180 0.000 0.809 124 L CB 1.088 43.280 42.059 0.220 0.000 1.124 124 L HN 0.189 nan 8.230 nan 0.000 0.456 125 A N 1.639 124.538 122.820 0.132 0.000 2.319 125 A HA 0.772 5.095 4.320 0.005 0.000 0.310 125 A C 0.085 177.748 177.584 0.132 0.000 1.152 125 A CA 0.047 52.106 52.037 0.038 0.000 0.783 125 A CB 1.198 20.189 19.000 -0.015 0.000 1.184 125 A HN 0.962 nan 8.150 nan 0.000 0.474 126 G N 1.243 110.164 108.800 0.202 0.000 2.719 126 G HA2 0.037 4.000 3.960 0.005 0.000 0.686 126 G HA3 0.037 4.000 3.960 0.005 0.000 0.686 126 G C 0.227 175.262 174.900 0.225 0.000 1.201 126 G CA 0.263 45.480 45.100 0.196 0.000 0.768 126 G HN 1.196 nan 8.290 nan 0.000 0.629 127 Q N 0.713 120.587 119.800 0.123 0.000 2.234 127 Q HA 0.050 4.393 4.340 0.005 0.000 0.206 127 Q C 2.822 178.784 176.000 -0.063 0.000 0.980 127 Q CA 3.442 59.239 55.803 -0.011 0.000 0.869 127 Q CB -0.366 28.357 28.738 -0.025 0.000 0.912 127 Q HN 1.563 nan 8.270 nan 0.000 0.436 128 A N -0.042 122.764 122.820 -0.024 0.000 1.929 128 A HA -0.134 4.189 4.320 0.005 0.000 0.216 128 A C 1.884 179.430 177.584 -0.064 0.000 1.176 128 A CA 1.342 53.351 52.037 -0.047 0.000 0.628 128 A CB -0.372 18.612 19.000 -0.026 0.000 0.816 128 A HN 0.490 nan 8.150 nan 0.000 0.444 129 E N -0.717 119.464 120.200 -0.031 0.000 2.107 129 E HA -0.136 4.217 4.350 0.005 0.000 0.191 129 E C 1.913 178.441 176.600 -0.121 0.000 0.982 129 E CA 0.948 57.323 56.400 -0.041 0.000 0.809 129 E CB -0.197 29.519 29.700 0.028 0.000 0.756 129 E HN 0.454 nan 8.360 nan 0.000 0.459 130 L N 1.898 123.007 121.223 -0.190 0.000 2.017 130 L HA -0.190 4.153 4.340 0.005 0.000 0.208 130 L C 1.566 178.224 176.870 -0.354 0.000 1.073 130 L CA 1.926 56.534 54.840 -0.387 0.000 0.745 130 L CB -0.482 41.134 42.059 -0.739 0.000 0.894 130 L HN -0.034 nan 8.230 nan 0.000 0.432 131 D N -0.144 120.090 120.400 -0.276 0.000 2.106 131 D HA -0.216 4.427 4.640 0.005 0.000 0.191 131 D C 2.196 178.350 176.300 -0.243 0.000 0.997 131 D CA 1.756 55.613 54.000 -0.238 0.000 0.834 131 D CB -0.339 40.364 40.800 -0.163 0.000 0.956 131 D HN 0.484 nan 8.370 nan 0.000 0.448 132 A N 0.844 123.543 122.820 -0.201 0.000 1.908 132 A HA -0.099 4.224 4.320 0.005 0.000 0.218 132 A C 2.310 179.736 177.584 -0.263 0.000 1.181 132 A CA 2.616 54.543 52.037 -0.183 0.000 0.627 132 A CB -0.817 18.110 19.000 -0.121 0.000 0.818 132 A HN 0.260 nan 8.150 nan 0.000 0.445 133 A N -0.816 121.797 122.820 -0.344 0.000 1.898 133 A HA 0.026 4.349 4.320 0.005 0.000 0.216 133 A C 2.044 179.032 177.584 -0.993 0.000 1.181 133 A CA 1.452 53.148 52.037 -0.568 0.000 0.620 133 A CB -0.450 18.244 19.000 -0.511 0.000 0.819 133 A HN 0.391 nan 8.150 nan 0.000 0.442 134 L N -0.107 120.642 121.223 -0.789 0.000 2.201 134 L HA -0.107 4.236 4.340 0.005 0.000 0.212 134 L C 2.492 179.093 176.870 -0.447 0.000 1.105 134 L CA 1.876 56.254 54.840 -0.769 0.000 0.775 134 L CB -0.926 40.761 42.059 -0.621 0.000 0.913 134 L HN 0.550 nan 8.230 nan 0.000 0.440 135 E N -0.006 119.995 120.200 -0.333 0.000 2.158 135 E HA -0.172 4.181 4.350 0.005 0.000 0.191 135 E C 2.064 178.581 176.600 -0.138 0.000 0.982 135 E CA 0.463 56.748 56.400 -0.191 0.000 0.823 135 E CB 0.276 29.878 29.700 -0.163 0.000 0.766 135 E HN 0.250 nan 8.360 nan 0.000 0.468 136 R N 0.196 120.590 120.500 -0.177 0.000 2.075 136 R HA -0.070 4.273 4.340 0.005 0.000 0.232 136 R C 2.271 178.693 176.300 0.203 0.000 1.126 136 R CA 0.722 56.747 56.100 -0.124 0.000 0.963 136 R CB -1.181 28.937 30.300 -0.303 0.000 0.858 136 R HN 0.238 nan 8.270 nan 0.000 0.435 137 F N 0.919 120.885 119.950 0.025 0.000 2.134 137 F HA -0.035 4.495 4.527 0.005 0.000 0.299 137 F C 2.402 178.240 175.800 0.062 0.000 1.097 137 F CA 0.673 58.719 58.000 0.078 0.000 1.264 137 F CB -1.401 37.581 39.000 -0.030 0.000 1.001 137 F HN 0.061 nan 8.300 nan 0.000 0.479 138 A N -0.195 122.721 122.820 0.161 0.000 2.067 138 A HA 0.131 4.454 4.320 0.005 0.000 0.219 138 A C 2.295 179.912 177.584 0.056 0.000 1.158 138 A CA 1.202 53.289 52.037 0.083 0.000 0.661 138 A CB -1.020 17.986 19.000 0.010 0.000 0.801 138 A HN 0.243 nan 8.150 nan 0.000 0.452 139 A N -1.678 121.164 122.820 0.036 0.000 2.239 139 A HA 0.055 4.378 4.320 0.005 0.000 0.209 139 A C 1.357 178.802 177.584 -0.231 0.000 1.171 139 A CA 1.331 53.312 52.037 -0.094 0.000 0.768 139 A CB -0.557 18.344 19.000 -0.165 0.000 0.790 139 A HN 0.646 nan 8.150 nan 0.000 0.478 140 H N -2.744 116.373 119.070 0.078 0.000 3.058 140 H HA 0.343 4.903 4.556 0.005 0.000 0.266 140 H C -0.201 175.269 175.328 0.235 0.000 1.135 140 H CA -0.097 56.066 56.048 0.191 0.000 1.174 140 H CB 0.809 30.762 29.762 0.318 0.000 1.581 140 H HN 0.172 nan 8.280 nan 0.000 0.553 141 V N 1.983 122.026 119.914 0.215 0.000 2.481 141 V HA 0.235 4.358 4.120 0.005 0.000 0.286 141 V C 0.010 176.159 176.094 0.093 0.000 1.042 141 V CA -0.734 61.668 62.300 0.171 0.000 0.928 141 V CB 0.688 32.595 31.823 0.139 0.000 0.986 141 V HN 0.236 nan 8.190 nan 0.000 0.462 142 L N 7.832 129.103 121.223 0.080 0.000 2.482 142 L HA 0.210 4.553 4.340 0.005 0.000 0.273 142 L C -1.309 175.588 176.870 0.044 0.000 1.228 142 L CA -1.060 53.804 54.840 0.039 0.000 0.827 142 L CB 0.216 42.296 42.059 0.035 0.000 1.099 142 L HN 0.508 nan 8.230 nan 0.000 0.494 143 P HA -0.108 nan 4.420 nan 0.000 0.223 143 P C 0.181 177.507 177.300 0.043 0.000 1.151 143 P CA 0.941 64.060 63.100 0.031 0.000 0.787 143 P CB 0.056 31.767 31.700 0.018 0.000 0.788 144 D N -1.786 118.643 120.400 0.049 0.000 2.463 144 D HA 0.166 4.809 4.640 0.005 0.000 0.224 144 D C 0.917 177.264 176.300 0.080 0.000 1.174 144 D CA -0.318 53.718 54.000 0.061 0.000 0.829 144 D CB -0.378 40.455 40.800 0.055 0.000 0.993 144 D HN -0.031 nan 8.370 nan 0.000 0.497 145 G N -0.435 108.413 108.800 0.081 0.000 2.702 145 G HA2 0.567 4.530 3.960 0.005 0.000 0.254 145 G HA3 0.567 4.530 3.960 0.005 0.000 0.254 145 G C -0.963 173.990 174.900 0.088 0.000 1.380 145 G CA -0.665 44.492 45.100 0.095 0.000 1.042 145 G HN 0.242 nan 8.290 nan 0.000 0.557 146 V N -1.178 118.785 119.914 0.080 0.000 2.932 146 V HA 0.598 4.721 4.120 0.005 0.000 0.307 146 V C -1.154 174.977 176.094 0.062 0.000 1.147 146 V CA -0.655 61.677 62.300 0.053 0.000 0.951 146 V CB 2.015 33.850 31.823 0.020 0.000 1.031 146 V HN 0.562 nan 8.190 nan 0.000 0.426 147 V N 6.458 126.436 119.914 0.107 0.000 2.427 147 V HA 0.620 4.743 4.120 0.005 0.000 0.286 147 V C -0.375 175.840 176.094 0.201 0.000 1.034 147 V CA -0.407 61.977 62.300 0.139 0.000 0.893 147 V CB 1.747 33.689 31.823 0.198 0.000 0.982 147 V HN 0.703 nan 8.190 nan 0.000 0.452 148 V N 5.431 125.420 119.914 0.124 0.000 2.483 148 V HA 0.527 4.650 4.120 0.005 0.000 0.297 148 V C -0.447 175.747 176.094 0.166 0.000 1.027 148 V CA -0.560 61.826 62.300 0.143 0.000 0.855 148 V CB 1.866 33.706 31.823 0.029 0.000 0.995 148 V HN 0.575 nan 8.190 nan 0.000 0.424 149 V N 3.806 123.921 119.914 0.335 0.000 2.483 149 V HA 0.409 4.532 4.120 0.005 0.000 0.297 149 V C -0.066 176.202 176.094 0.290 0.000 1.027 149 V CA -0.603 61.900 62.300 0.339 0.000 0.855 149 V CB 1.955 34.102 31.823 0.540 0.000 0.995 149 V HN 0.954 nan 8.190 nan 0.000 0.424 150 E N 7.641 127.949 120.200 0.179 0.000 2.089 150 E HA 0.344 4.697 4.350 0.005 0.000 0.284 150 E C -2.343 174.342 176.600 0.142 0.000 1.023 150 E CA -1.816 54.652 56.400 0.114 0.000 0.819 150 E CB 1.505 31.249 29.700 0.074 0.000 1.076 150 E HN 0.438 nan 8.360 nan 0.000 0.396 151 P HA -0.027 nan 4.420 nan 0.000 0.275 151 P C -0.274 177.111 177.300 0.142 0.000 1.266 151 P CA -0.495 62.649 63.100 0.073 0.000 0.793 151 P CB 0.672 32.262 31.700 -0.183 0.000 1.074 152 W N 0.882 122.263 121.300 0.135 0.000 1.966 152 W HA 0.142 4.805 4.660 0.005 0.000 0.367 152 W C -0.290 176.150 176.519 -0.130 0.000 1.451 152 W CA -0.733 56.594 57.345 -0.030 0.000 1.538 152 W CB 0.261 29.802 29.460 0.135 0.000 1.251 152 W HN 0.323 nan 8.180 nan 0.000 0.671 153 W N 1.895 122.670 121.300 -0.876 0.000 2.253 153 W HA -0.028 4.635 4.660 0.004 0.000 0.348 153 W C -0.102 176.329 176.519 -0.146 0.000 1.267 153 W CA -0.423 56.515 57.345 -0.679 0.000 1.298 153 W CB -0.291 28.740 29.460 -0.715 0.000 1.181 153 W HN -0.086 nan 8.180 nan 0.000 0.585 154 F N 1.904 122.035 119.950 0.301 0.000 2.370 154 F HA 0.218 4.748 4.527 0.005 0.000 0.319 154 F C -0.990 174.950 175.800 0.234 0.000 1.129 154 F CA -3.045 55.113 58.000 0.264 0.000 1.109 154 F CB -0.692 38.428 39.000 0.200 0.000 1.262 154 F HN 0.090 nan 8.300 nan 0.000 0.534 155 P HA -0.163 nan 4.420 nan 0.000 0.218 155 P C 1.136 178.591 177.300 0.258 0.000 1.148 155 P CA 1.744 65.010 63.100 0.277 0.000 0.822 155 P CB -0.047 31.767 31.700 0.191 0.000 0.784 156 E N -0.208 120.145 120.200 0.255 0.000 2.347 156 E HA -0.126 4.227 4.350 0.005 0.000 0.196 156 E C 1.018 177.709 176.600 0.152 0.000 1.008 156 E CA 0.998 57.507 56.400 0.181 0.000 0.852 156 E CB -0.692 29.105 29.700 0.162 0.000 0.783 156 E HN 0.331 nan 8.360 nan 0.000 0.505 157 N N 0.230 119.044 118.700 0.190 0.000 2.193 157 N HA -0.024 4.719 4.740 0.005 0.000 0.210 157 N C -0.024 175.403 175.510 -0.138 0.000 1.215 157 N CA -0.555 52.529 53.050 0.057 0.000 0.901 157 N CB -0.490 38.075 38.487 0.130 0.000 1.060 157 N HN 0.081 nan 8.380 nan 0.000 0.508 158 F N 3.761 123.581 119.950 -0.216 0.000 2.607 158 F HA 0.222 4.752 4.527 0.005 0.000 0.374 158 F C 0.311 175.880 175.800 -0.386 0.000 1.104 158 F CA -0.178 57.537 58.000 -0.475 0.000 1.296 158 F CB 0.551 39.455 39.000 -0.160 0.000 1.085 158 F HN 0.102 nan 8.300 nan 0.000 0.584 159 T N 6.562 120.312 114.554 -1.339 0.000 2.910 159 T HA 0.437 4.790 4.350 0.005 0.000 0.323 159 T C -2.703 171.227 174.700 -1.283 0.000 1.091 159 T CA -2.052 59.430 62.100 -1.030 0.000 0.960 159 T CB 0.393 68.895 68.868 -0.610 0.000 1.024 159 T HN 0.401 nan 8.240 nan 0.000 0.509 160 P HA 0.307 nan 4.420 nan 0.000 0.269 160 P C 1.136 178.276 177.300 -0.267 0.000 1.209 160 P CA 0.677 63.459 63.100 -0.530 0.000 0.776 160 P CB 0.530 32.160 31.700 -0.116 0.000 0.876 161 G N 1.032 109.730 108.800 -0.170 0.000 2.175 161 G HA2 -0.293 3.670 3.960 0.005 0.000 0.244 161 G HA3 -0.293 3.670 3.960 0.005 0.000 0.244 161 G C -0.100 174.710 174.900 -0.150 0.000 0.982 161 G CA -0.073 44.957 45.100 -0.117 0.000 0.641 161 G HN 0.621 nan 8.290 nan 0.000 0.527 162 Y N 1.092 121.226 120.300 -0.276 0.000 2.620 162 Y HA 0.426 4.979 4.550 0.005 0.000 0.330 162 Y C 0.355 176.189 175.900 -0.109 0.000 1.186 162 Y CA 0.222 58.210 58.100 -0.187 0.000 1.467 162 Y CB 0.838 39.174 38.460 -0.207 0.000 1.262 162 Y HN 0.144 nan 8.280 nan 0.000 0.550 163 V N 6.498 126.021 119.914 -0.651 0.000 2.448 163 V HA 0.736 4.859 4.120 0.005 0.000 0.295 163 V C -0.300 175.488 176.094 -0.510 0.000 1.025 163 V CA -0.615 61.467 62.300 -0.364 0.000 0.859 163 V CB 1.186 32.903 31.823 -0.176 0.000 0.988 163 V HN 0.946 nan 8.190 nan 0.000 0.431 164 A N 3.926 126.673 122.820 -0.122 0.000 2.340 164 A HA 1.005 5.328 4.320 0.005 0.000 0.331 164 A C -0.243 177.341 177.584 0.000 0.000 1.140 164 A CA -0.297 51.745 52.037 0.007 0.000 0.801 164 A CB 1.648 20.790 19.000 0.236 0.000 1.234 164 A HN 1.535 nan 8.150 nan 0.000 0.469 165 A N 0.928 123.747 122.820 -0.001 0.000 2.465 165 A HA 0.820 5.143 4.320 0.005 0.000 0.292 165 A C -0.219 177.370 177.584 0.008 0.000 1.041 165 A CA 0.183 52.216 52.037 -0.006 0.000 0.718 165 A CB 1.206 20.194 19.000 -0.020 0.000 1.266 165 A HN 2.224 nan 8.150 nan 0.000 0.403 166 G N 0.069 108.874 108.800 0.008 0.000 2.692 166 G HA2 0.697 4.660 3.960 0.005 0.000 0.291 166 G HA3 0.697 4.660 3.960 0.005 0.000 0.291 166 G C -1.102 173.810 174.900 0.020 0.000 1.423 166 G CA -0.414 44.697 45.100 0.017 0.000 0.843 166 G HN 0.760 nan 8.290 nan 0.000 0.486 167 T N -0.394 114.176 114.554 0.026 0.000 2.876 167 T HA 0.705 5.058 4.350 0.005 0.000 0.289 167 T C -1.097 173.624 174.700 0.035 0.000 1.014 167 T CA -0.496 61.625 62.100 0.035 0.000 0.986 167 T CB 1.843 70.730 68.868 0.032 0.000 1.021 167 T HN 0.981 nan 8.240 nan 0.000 0.458 168 V N 2.065 122.004 119.914 0.042 0.000 3.114 168 V HA 0.713 4.836 4.120 0.005 0.000 0.308 168 V C -1.729 174.389 176.094 0.040 0.000 1.168 168 V CA -0.683 61.640 62.300 0.038 0.000 1.015 168 V CB 2.398 34.244 31.823 0.039 0.000 1.050 168 V HN 0.952 nan 8.190 nan 0.000 0.433 169 E N 2.968 123.188 120.200 0.034 0.000 2.272 169 E HA 0.806 5.159 4.350 0.005 0.000 0.269 169 E C -1.106 175.511 176.600 0.029 0.000 0.877 169 E CA -0.728 55.692 56.400 0.032 0.000 0.755 169 E CB 2.212 31.929 29.700 0.028 0.000 1.192 169 E HN 1.050 nan 8.360 nan 0.000 0.422 170 A N 1.172 124.009 122.820 0.027 0.000 2.437 170 A HA 0.641 4.964 4.320 0.005 0.000 0.293 170 A C 0.426 178.022 177.584 0.020 0.000 1.038 170 A CA -0.066 51.985 52.037 0.023 0.000 0.708 170 A CB 1.173 20.188 19.000 0.024 0.000 1.251 170 A HN 0.804 nan 8.150 nan 0.000 0.409 171 G N 0.897 109.707 108.800 0.016 0.000 2.198 171 G HA2 0.167 4.130 3.960 0.005 0.000 0.260 171 G HA3 0.167 4.130 3.960 0.005 0.000 0.260 171 G C 1.695 176.604 174.900 0.016 0.000 1.025 171 G CA 1.428 46.536 45.100 0.014 0.000 0.769 171 G HN 2.919 nan 8.290 nan 0.000 0.507 172 G N -2.690 106.121 108.800 0.018 0.000 2.179 172 G HA2 -0.081 3.882 3.960 0.005 0.000 0.260 172 G HA3 -0.081 3.882 3.960 0.005 0.000 0.260 172 G C 0.366 175.281 174.900 0.024 0.000 0.977 172 G CA 0.932 46.043 45.100 0.019 0.000 0.641 172 G HN 1.688 nan 8.290 nan 0.000 0.533 173 T N 1.631 116.201 114.554 0.027 0.000 2.829 173 T HA 0.592 4.945 4.350 0.005 0.000 0.282 173 T C 0.092 174.816 174.700 0.040 0.000 0.990 173 T CA 0.211 62.332 62.100 0.034 0.000 1.028 173 T CB 1.761 70.648 68.868 0.032 0.000 0.951 173 T HN 0.176 nan 8.240 nan 0.000 0.460 174 T N 2.982 117.565 114.554 0.049 0.000 2.767 174 T HA 0.540 4.893 4.350 0.005 0.000 0.284 174 T C -0.327 174.417 174.700 0.073 0.000 0.973 174 T CA -0.505 61.627 62.100 0.054 0.000 0.996 174 T CB 0.859 69.759 68.868 0.053 0.000 0.927 174 T HN 0.318 nan 8.240 nan 0.000 0.456 175 V N 3.677 123.638 119.914 0.079 0.000 2.531 175 V HA 0.491 4.614 4.120 0.005 0.000 0.301 175 V C 0.096 176.258 176.094 0.114 0.000 1.034 175 V CA -0.727 61.642 62.300 0.115 0.000 0.865 175 V CB 2.092 33.985 31.823 0.117 0.000 0.995 175 V HN 0.937 nan 8.190 nan 0.000 0.424 176 T N 5.596 120.228 114.554 0.131 0.000 2.797 176 T HA 0.581 4.934 4.350 0.005 0.000 0.279 176 T C -0.381 174.353 174.700 0.057 0.000 0.991 176 T CA -0.508 61.642 62.100 0.083 0.000 0.979 176 T CB 1.282 70.193 68.868 0.071 0.000 0.943 176 T HN 0.689 nan 8.240 nan 0.000 0.444 177 R N 2.423 122.900 120.500 -0.039 0.000 2.561 177 R HA 0.740 5.083 4.340 0.005 0.000 0.297 177 R C -2.039 174.168 176.300 -0.155 0.000 0.969 177 R CA -0.557 55.389 56.100 -0.256 0.000 0.879 177 R CB 1.290 31.396 30.300 -0.323 0.000 1.178 177 R HN 0.458 nan 8.270 nan 0.000 0.445 178 V N 3.227 123.047 119.914 -0.157 0.000 2.623 178 V HA 0.395 4.518 4.120 0.005 0.000 0.304 178 V C -0.684 175.414 176.094 0.006 0.000 1.054 178 V CA -0.705 61.572 62.300 -0.039 0.000 0.882 178 V CB 2.019 33.839 31.823 -0.006 0.000 1.002 178 V HN 0.958 nan 8.190 nan 0.000 0.424 179 S N 3.255 118.992 115.700 0.063 0.000 2.532 179 S HA 0.710 5.183 4.470 0.005 0.000 0.301 179 S C -0.978 173.733 174.600 0.185 0.000 1.083 179 S CA -0.657 57.629 58.200 0.144 0.000 1.025 179 S CB 1.994 65.304 63.200 0.183 0.000 1.056 179 S HN 0.878 nan 8.310 nan 0.000 0.494 180 H N 0.944 120.093 119.070 0.132 0.000 2.600 180 H HA 0.615 5.174 4.556 0.005 0.000 0.357 180 H C -1.465 173.986 175.328 0.205 0.000 1.106 180 H CA -0.502 55.624 56.048 0.131 0.000 1.193 180 H CB 1.980 31.789 29.762 0.078 0.000 1.594 180 H HN 0.691 nan 8.280 nan 0.000 0.526 181 S N 2.524 117.991 115.700 -0.389 0.000 2.532 181 S HA 0.415 4.888 4.470 0.005 0.000 0.299 181 S C -0.880 173.698 174.600 -0.036 0.000 1.105 181 S CA -0.713 57.508 58.200 0.035 0.000 1.018 181 S CB 1.566 64.987 63.200 0.368 0.000 1.021 181 S HN 0.739 nan 8.310 nan 0.000 0.483 182 S N 2.061 117.890 115.700 0.215 0.000 2.671 182 S HA 0.629 5.102 4.470 0.005 0.000 0.299 182 S C -0.679 174.137 174.600 0.360 0.000 1.116 182 S CA -1.117 57.240 58.200 0.262 0.000 0.912 182 S CB 1.404 64.766 63.200 0.270 0.000 1.130 182 S HN 0.669 nan 8.310 nan 0.000 0.501 183 R N 0.848 121.554 120.500 0.344 0.000 2.205 183 R HA 0.243 4.586 4.340 0.005 0.000 0.342 183 R C -0.589 175.801 176.300 0.151 0.000 1.058 183 R CA -0.005 56.265 56.100 0.283 0.000 0.904 183 R CB 0.252 30.729 30.300 0.294 0.000 1.089 183 R HN 0.864 nan 8.270 nan 0.000 0.471 184 E N 4.375 124.631 120.200 0.093 0.000 2.561 184 E HA 0.228 4.581 4.350 0.005 0.000 0.225 184 E C 0.125 176.746 176.600 0.034 0.000 1.035 184 E CA 0.142 56.580 56.400 0.064 0.000 0.904 184 E CB 0.427 30.159 29.700 0.053 0.000 1.291 184 E HN 0.987 nan 8.360 nan 0.000 0.444 185 G N 3.588 112.414 108.800 0.043 0.000 2.552 185 G HA2 -0.385 3.578 3.960 0.005 0.000 0.267 185 G HA3 -0.385 3.578 3.960 0.005 0.000 0.267 185 G C 0.443 175.353 174.900 0.017 0.000 1.174 185 G CA 0.235 45.350 45.100 0.025 0.000 0.955 185 G HN 0.588 nan 8.290 nan 0.000 0.546 186 E N 1.098 121.290 120.200 -0.014 0.000 2.394 186 E HA 0.624 4.977 4.350 0.005 0.000 0.191 186 E C 0.541 177.094 176.600 -0.079 0.000 1.044 186 E CA 0.525 56.903 56.400 -0.037 0.000 0.939 186 E CB 0.427 30.088 29.700 -0.065 0.000 1.089 186 E HN 1.489 nan 8.360 nan 0.000 0.456 187 A N 0.261 123.042 122.820 -0.065 0.000 2.569 187 A HA 0.565 4.888 4.320 0.005 0.000 0.290 187 A C -0.592 176.935 177.584 -0.096 0.000 1.136 187 A CA -0.759 51.219 52.037 -0.098 0.000 0.710 187 A CB 1.742 20.666 19.000 -0.127 0.000 1.303 187 A HN 0.069 nan 8.150 nan 0.000 0.413 188 T N 1.235 115.705 114.554 -0.139 0.000 2.817 188 T HA 0.455 4.808 4.350 0.005 0.000 0.293 188 T C 0.125 174.800 174.700 -0.041 0.000 0.964 188 T CA -0.004 61.996 62.100 -0.166 0.000 1.085 188 T CB 0.419 69.224 68.868 -0.105 0.000 0.921 188 T HN 0.577 nan 8.240 nan 0.000 0.502 189 R N 3.715 124.249 120.500 0.056 0.000 2.196 189 R HA 0.458 4.801 4.340 0.005 0.000 0.340 189 R C -0.920 175.468 176.300 0.148 0.000 1.043 189 R CA -0.568 55.583 56.100 0.085 0.000 0.883 189 R CB -0.410 29.955 30.300 0.110 0.000 1.078 189 R HN 0.696 nan 8.270 nan 0.000 0.462 190 I N 2.976 123.628 120.570 0.137 0.000 2.355 190 I HA 0.341 4.514 4.170 0.005 0.000 0.288 190 I C -0.749 175.481 176.117 0.188 0.000 0.999 190 I CA -0.553 60.866 61.300 0.198 0.000 1.163 190 I CB 1.046 39.176 38.000 0.217 0.000 1.316 190 I HN 0.701 nan 8.210 nan 0.000 0.454 191 E N 6.713 127.043 120.200 0.217 0.000 2.151 191 E HA 0.517 4.870 4.350 0.005 0.000 0.275 191 E C -1.690 175.054 176.600 0.241 0.000 0.936 191 E CA -0.691 55.833 56.400 0.206 0.000 0.777 191 E CB 1.761 31.604 29.700 0.239 0.000 1.108 191 E HN 0.458 nan 8.360 nan 0.000 0.401 192 V N 5.143 125.166 119.914 0.182 0.000 2.487 192 V HA 0.327 4.450 4.120 0.005 0.000 0.298 192 V C -0.413 175.715 176.094 0.058 0.000 1.028 192 V CA -0.786 61.585 62.300 0.117 0.000 0.860 192 V CB 1.519 33.397 31.823 0.092 0.000 0.991 192 V HN 0.721 nan 8.190 nan 0.000 0.427 193 H N 3.321 122.337 119.070 -0.091 0.000 2.529 193 H HA 0.589 5.148 4.556 0.004 0.000 0.348 193 H C -1.571 173.616 175.328 -0.235 0.000 1.152 193 H CA -0.373 55.665 56.048 -0.015 0.000 1.202 193 H CB 2.417 32.266 29.762 0.146 0.000 1.562 193 H HN 0.577 nan 8.280 nan 0.000 0.515 194 Y N 1.255 121.638 120.300 0.138 0.000 2.462 194 Y HA 0.377 4.929 4.550 0.003 0.000 0.346 194 Y C -0.347 175.683 175.900 0.216 0.000 0.976 194 Y CA -0.802 57.390 58.100 0.154 0.000 1.044 194 Y CB 1.879 40.419 38.460 0.133 0.000 1.230 194 Y HN 0.245 nan 8.280 nan 0.000 0.455 195 L N 3.815 125.242 121.223 0.341 0.000 2.385 195 L HA 0.757 5.100 4.340 0.005 0.000 0.273 195 L C -1.213 175.803 176.870 0.243 0.000 0.990 195 L CA -1.059 53.951 54.840 0.284 0.000 0.821 195 L CB 1.919 44.098 42.059 0.200 0.000 1.279 195 L HN 0.328 nan 8.230 nan 0.000 0.412 196 V N 2.237 122.295 119.914 0.240 0.000 2.531 196 V HA 0.862 4.985 4.120 0.005 0.000 0.301 196 V C -0.299 175.879 176.094 0.140 0.000 1.034 196 V CA -0.379 62.034 62.300 0.189 0.000 0.865 196 V CB 1.725 33.678 31.823 0.216 0.000 0.995 196 V HN 0.870 nan 8.190 nan 0.000 0.424 197 A N 3.414 126.294 122.820 0.100 0.000 2.486 197 A HA 1.016 5.339 4.320 0.005 0.000 0.300 197 A C -0.272 177.347 177.584 0.057 0.000 1.048 197 A CA -0.046 52.036 52.037 0.075 0.000 0.696 197 A CB 2.175 21.215 19.000 0.066 0.000 1.278 197 A HN 1.315 nan 8.150 nan 0.000 0.405 198 G N 0.701 109.530 108.800 0.047 0.000 2.692 198 G HA2 0.641 4.604 3.960 0.005 0.000 0.291 198 G HA3 0.641 4.604 3.960 0.005 0.000 0.291 198 G C -2.370 172.548 174.900 0.031 0.000 1.423 198 G CA -0.968 44.154 45.100 0.037 0.000 0.843 198 G HN 0.330 nan 8.290 nan 0.000 0.486 199 P HA -0.060 nan 4.420 nan 0.000 0.215 199 P C 0.590 177.902 177.300 0.020 0.000 1.153 199 P CA 1.235 64.347 63.100 0.021 0.000 0.853 199 P CB 0.421 32.132 31.700 0.017 0.000 0.788 200 D N -0.742 119.670 120.400 0.020 0.000 2.240 200 D HA -0.039 4.604 4.640 0.005 0.000 0.206 200 D C 2.102 178.415 176.300 0.022 0.000 0.963 200 D CA 0.764 54.775 54.000 0.018 0.000 0.863 200 D CB -0.306 40.503 40.800 0.016 0.000 0.973 200 D HN 0.373 nan 8.370 nan 0.000 0.501 201 R N 0.529 121.045 120.500 0.027 0.000 2.276 201 R HA 0.304 4.647 4.340 0.005 0.000 0.196 201 R C 1.196 177.518 176.300 0.037 0.000 0.961 201 R CA 0.656 56.776 56.100 0.032 0.000 1.024 201 R CB -0.014 30.308 30.300 0.038 0.000 0.940 201 R HN 0.021 nan 8.270 nan 0.000 0.480 202 G N 1.421 110.241 108.800 0.035 0.000 2.642 202 G HA2 -0.247 3.716 3.960 0.005 0.000 0.231 202 G HA3 -0.247 3.716 3.960 0.005 0.000 0.231 202 G C -0.484 174.446 174.900 0.049 0.000 1.338 202 G CA -0.148 44.974 45.100 0.036 0.000 0.883 202 G HN 0.156 nan 8.290 nan 0.000 0.570 203 I N 1.697 122.295 120.570 0.048 0.000 2.460 203 I HA 0.592 4.765 4.170 0.005 0.000 0.298 203 I C 0.725 176.879 176.117 0.061 0.000 0.989 203 I CA 0.022 61.360 61.300 0.063 0.000 1.173 203 I CB 1.833 39.865 38.000 0.054 0.000 1.338 203 I HN 0.965 nan 8.210 nan 0.000 0.456 204 T N 1.034 115.637 114.554 0.082 0.000 2.909 204 T HA 0.388 4.741 4.350 0.005 0.000 0.299 204 T C -0.842 173.821 174.700 -0.062 0.000 1.073 204 T CA -0.766 61.334 62.100 -0.001 0.000 0.999 204 T CB 2.209 71.098 68.868 0.035 0.000 1.098 204 T HN 0.601 nan 8.240 nan 0.000 0.477 205 H N 1.588 120.460 119.070 -0.331 0.000 2.492 205 H HA 0.491 5.050 4.556 0.004 0.000 0.345 205 H C -1.125 173.850 175.328 -0.588 0.000 1.136 205 H CA -0.505 55.390 56.048 -0.255 0.000 1.202 205 H CB 1.375 31.103 29.762 -0.057 0.000 1.524 205 H HN 0.778 nan 8.280 nan 0.000 0.506 206 H N 2.218 120.971 119.070 -0.529 0.000 2.928 206 H HA 0.266 4.825 4.556 0.004 0.000 0.371 206 H C -0.688 174.365 175.328 -0.458 0.000 1.186 206 H CA -0.791 55.017 56.048 -0.399 0.000 1.134 206 H CB 2.664 32.300 29.762 -0.210 0.000 1.824 206 H HN 0.777 nan 8.280 nan 0.000 0.554 207 E N 0.595 120.668 120.200 -0.212 0.000 2.372 207 E HA 0.450 4.803 4.350 0.005 0.000 0.279 207 E C -1.259 175.268 176.600 -0.121 0.000 0.946 207 E CA -0.996 55.237 56.400 -0.279 0.000 0.769 207 E CB 3.061 32.357 29.700 -0.674 0.000 1.230 207 E HN 0.723 nan 8.360 nan 0.000 0.442 208 E N 1.047 121.207 120.200 -0.068 0.000 2.433 208 E HA 0.701 5.054 4.350 0.005 0.000 0.273 208 E C -1.253 175.238 176.600 -0.181 0.000 0.950 208 E CA -1.163 55.153 56.400 -0.140 0.000 0.796 208 E CB 2.281 31.936 29.700 -0.075 0.000 1.330 208 E HN 0.343 nan 8.360 nan 0.000 0.455 209 S N 0.030 115.491 115.700 -0.397 0.000 2.562 209 S HA 0.368 4.841 4.470 0.005 0.000 0.274 209 S C -1.756 172.557 174.600 -0.478 0.000 1.160 209 S CA -0.611 57.432 58.200 -0.260 0.000 0.933 209 S CB 0.938 64.061 63.200 -0.128 0.000 1.100 209 S HN 0.568 nan 8.310 nan 0.000 0.468 210 H N 2.167 121.202 119.070 -0.058 0.000 2.895 210 H HA 0.472 5.031 4.556 0.005 0.000 0.373 210 H C -0.585 174.685 175.328 -0.096 0.000 1.174 210 H CA -0.798 55.192 56.048 -0.097 0.000 1.144 210 H CB 1.724 31.406 29.762 -0.134 0.000 1.793 210 H HN 0.484 nan 8.280 nan 0.000 0.551 211 R N 1.519 122.024 120.500 0.008 0.000 2.346 211 R HA 0.517 4.860 4.340 0.005 0.000 0.311 211 R C -0.382 175.824 176.300 -0.156 0.000 0.983 211 R CA -0.463 55.597 56.100 -0.067 0.000 0.880 211 R CB 1.118 31.381 30.300 -0.061 0.000 1.100 211 R HN 0.413 nan 8.270 nan 0.000 0.453 212 I N 2.213 122.590 120.570 -0.321 0.000 2.447 212 I HA 0.211 4.384 4.170 0.005 0.000 0.287 212 I C -0.124 175.713 176.117 -0.466 0.000 1.023 212 I CA -0.754 60.211 61.300 -0.559 0.000 1.083 212 I CB 2.241 39.466 38.000 -1.292 0.000 1.245 212 I HN 0.486 nan 8.210 nan 0.000 0.434 213 T N 6.816 121.179 114.554 -0.319 0.000 2.884 213 T HA 0.300 4.653 4.350 0.005 0.000 0.298 213 T C 0.445 175.074 174.700 -0.119 0.000 0.998 213 T CA -0.170 61.711 62.100 -0.365 0.000 1.124 213 T CB 0.635 69.022 68.868 -0.801 0.000 0.931 213 T HN 0.335 nan 8.240 nan 0.000 0.531 214 L N 4.447 125.643 121.223 -0.046 0.000 2.466 214 L HA 0.309 4.653 4.340 0.005 0.000 0.248 214 L C -0.309 176.630 176.870 0.115 0.000 1.240 214 L CA -0.515 54.446 54.840 0.202 0.000 1.180 214 L CB -0.757 41.387 42.059 0.140 0.000 1.413 214 L HN 0.552 nan 8.230 nan 0.000 0.406 215 F N 0.330 120.416 119.950 0.225 0.000 2.563 215 F HA 0.077 4.607 4.527 0.005 0.000 0.363 215 F C 1.622 177.522 175.800 0.166 0.000 1.123 215 F CA -0.346 57.672 58.000 0.029 0.000 1.307 215 F CB 0.407 39.135 39.000 -0.453 0.000 1.115 215 F HN 0.301 nan 8.300 nan 0.000 0.592 216 T N -0.026 114.648 114.554 0.201 0.000 2.813 216 T HA 0.193 4.546 4.350 0.005 0.000 0.297 216 T C 1.410 176.019 174.700 -0.152 0.000 1.036 216 T CA -0.701 61.399 62.100 0.000 0.000 1.044 216 T CB 0.947 69.788 68.868 -0.045 0.000 0.993 216 T HN 0.742 nan 8.240 nan 0.000 0.535 217 R N 0.930 120.995 120.500 -0.724 0.000 2.113 217 R HA -0.174 4.169 4.340 0.005 0.000 0.244 217 R C 2.249 178.465 176.300 -0.141 0.000 1.142 217 R CA 2.225 57.962 56.100 -0.605 0.000 0.953 217 R CB -0.378 29.415 30.300 -0.847 0.000 0.860 217 R HN 0.868 nan 8.270 nan 0.000 0.438 218 E N 0.642 120.752 120.200 -0.150 0.000 2.204 218 E HA -0.232 4.121 4.350 0.005 0.000 0.195 218 E C 1.846 178.397 176.600 -0.082 0.000 0.990 218 E CA 1.206 57.556 56.400 -0.084 0.000 0.821 218 E CB -0.401 29.259 29.700 -0.066 0.000 0.750 218 E HN 0.617 nan 8.360 nan 0.000 0.477 219 Q N -0.182 119.559 119.800 -0.098 0.000 2.124 219 Q HA -0.128 4.215 4.340 0.005 0.000 0.202 219 Q C 1.906 177.740 176.000 -0.276 0.000 0.977 219 Q CA 1.388 57.089 55.803 -0.169 0.000 0.850 219 Q CB -0.293 28.360 28.738 -0.140 0.000 0.901 219 Q HN 0.378 nan 8.270 nan 0.000 0.429 220 Y N 1.116 121.255 120.300 -0.268 0.000 2.163 220 Y HA -0.167 4.386 4.550 0.005 0.000 0.288 220 Y C 2.184 177.910 175.900 -0.290 0.000 1.136 220 Y CA 1.160 59.021 58.100 -0.399 0.000 1.147 220 Y CB -0.113 37.861 38.460 -0.811 0.000 0.987 220 Y HN 0.119 nan 8.280 nan 0.000 0.509 221 E N 0.082 120.193 120.200 -0.148 0.000 2.086 221 E HA -0.321 4.032 4.350 0.005 0.000 0.200 221 E C 2.230 178.833 176.600 0.005 0.000 1.012 221 E CA 1.731 58.086 56.400 -0.075 0.000 0.812 221 E CB -0.255 29.423 29.700 -0.036 0.000 0.743 221 E HN 0.390 nan 8.360 nan 0.000 0.453 222 R N 0.780 121.258 120.500 -0.036 0.000 2.148 222 R HA -0.063 4.280 4.340 0.005 0.000 0.227 222 R C 2.134 178.404 176.300 -0.050 0.000 1.103 222 R CA 1.221 57.298 56.100 -0.039 0.000 0.983 222 R CB -0.145 30.119 30.300 -0.060 0.000 0.874 222 R HN 0.131 nan 8.270 nan 0.000 0.451 223 A N 0.442 123.210 122.820 -0.086 0.000 1.873 223 A HA -0.087 4.236 4.320 0.005 0.000 0.215 223 A C 1.916 179.435 177.584 -0.107 0.000 1.186 223 A CA 1.125 53.072 52.037 -0.151 0.000 0.616 223 A CB -0.736 18.103 19.000 -0.267 0.000 0.823 223 A HN 0.401 nan 8.150 nan 0.000 0.442 224 F N 0.713 120.580 119.950 -0.137 0.000 2.102 224 F HA -0.153 4.377 4.527 0.005 0.000 0.298 224 F C 2.831 178.598 175.800 -0.056 0.000 1.105 224 F CA 2.055 60.006 58.000 -0.081 0.000 1.239 224 F CB -0.754 38.204 39.000 -0.069 0.000 0.991 224 F HN 0.155 nan 8.300 nan 0.000 0.474 225 T N -0.218 114.423 114.554 0.144 0.000 2.652 225 T HA -0.239 4.114 4.350 0.005 0.000 0.267 225 T C 2.224 176.933 174.700 0.015 0.000 1.039 225 T CA 1.463 63.601 62.100 0.063 0.000 1.153 225 T CB -0.779 68.112 68.868 0.038 0.000 0.863 225 T HN 0.298 nan 8.240 nan 0.000 0.428 226 A N 1.128 123.937 122.820 -0.018 0.000 2.076 226 A HA 0.167 4.490 4.320 0.005 0.000 0.220 226 A C 2.383 179.935 177.584 -0.052 0.000 1.160 226 A CA 1.664 53.675 52.037 -0.043 0.000 0.653 226 A CB -0.731 18.229 19.000 -0.066 0.000 0.801 226 A HN 0.524 nan 8.150 nan 0.000 0.455 227 A N -2.117 120.667 122.820 -0.060 0.000 2.218 227 A HA 0.424 4.747 4.320 0.005 0.000 0.209 227 A C 1.761 179.326 177.584 -0.031 0.000 1.168 227 A CA 1.158 53.149 52.037 -0.077 0.000 0.804 227 A CB -0.697 18.219 19.000 -0.140 0.000 0.834 227 A HN 1.838 nan 8.150 nan 0.000 0.482 228 G N -1.431 107.367 108.800 -0.003 0.000 2.141 228 G HA2 -0.187 3.776 3.960 0.005 0.000 0.231 228 G HA3 -0.187 3.776 3.960 0.005 0.000 0.231 228 G C -0.037 174.892 174.900 0.048 0.000 0.984 228 G CA 0.258 45.368 45.100 0.016 0.000 0.660 228 G HN 0.443 nan 8.290 nan 0.000 0.525 229 L N 1.731 123.005 121.223 0.086 0.000 2.322 229 L HA 0.650 4.993 4.340 0.005 0.000 0.279 229 L C 1.163 178.122 176.870 0.148 0.000 1.036 229 L CA -0.559 54.368 54.840 0.144 0.000 0.807 229 L CB 1.795 44.008 42.059 0.258 0.000 1.226 229 L HN 0.319 nan 8.230 nan 0.000 0.433 230 S N 1.268 117.034 115.700 0.111 0.000 2.585 230 S HA 0.467 4.941 4.470 0.005 0.000 0.273 230 S C -0.342 174.300 174.600 0.069 0.000 1.339 230 S CA -0.746 57.501 58.200 0.079 0.000 1.028 230 S CB 1.895 65.129 63.200 0.056 0.000 0.906 230 S HN 0.429 nan 8.310 nan 0.000 0.528 231 V N 1.261 121.177 119.914 0.003 0.000 2.709 231 V HA 0.680 4.803 4.120 0.005 0.000 0.308 231 V C -0.851 175.210 176.094 -0.054 0.000 1.062 231 V CA -0.632 61.580 62.300 -0.148 0.000 0.901 231 V CB 1.691 33.314 31.823 -0.333 0.000 1.003 231 V HN 1.126 nan 8.190 nan 0.000 0.425 232 E N 4.842 125.014 120.200 -0.047 0.000 2.288 232 E HA 0.535 4.888 4.350 0.005 0.000 0.268 232 E C -2.071 174.596 176.600 0.112 0.000 0.885 232 E CA -0.808 55.620 56.400 0.047 0.000 0.767 232 E CB 2.289 32.003 29.700 0.024 0.000 1.220 232 E HN 0.654 nan 8.360 nan 0.000 0.427 233 F N 4.218 124.121 119.950 -0.078 0.000 2.467 233 F HA 0.508 5.038 4.527 0.005 0.000 0.336 233 F C -1.097 174.578 175.800 -0.209 0.000 1.123 233 F CA -0.740 57.081 58.000 -0.298 0.000 0.964 233 F CB 1.223 40.018 39.000 -0.341 0.000 1.136 233 F HN 0.378 nan 8.300 nan 0.000 0.447 234 M N 8.753 127.755 119.600 -0.997 0.000 2.167 234 M HA 0.384 4.867 4.480 0.005 0.000 0.333 234 M C -2.423 173.139 176.300 -1.231 0.000 1.030 234 M CA -1.937 52.868 55.300 -0.825 0.000 0.963 234 M CB 1.658 33.997 32.600 -0.436 0.000 1.589 234 M HN 0.331 nan 8.290 nan 0.000 0.431 235 P HA 0.310 nan 4.420 nan 0.000 0.274 235 P C 0.603 177.686 177.300 -0.361 0.000 1.246 235 P CA 0.490 63.243 63.100 -0.579 0.000 0.795 235 P CB 0.933 32.539 31.700 -0.156 0.000 1.006 236 G N -0.193 108.472 108.800 -0.225 0.000 3.675 236 G HA2 0.076 4.039 3.960 0.005 0.000 0.275 236 G HA3 0.076 4.039 3.960 0.005 0.000 0.275 236 G C 0.470 175.253 174.900 -0.195 0.000 1.648 236 G CA 0.452 45.457 45.100 -0.158 0.000 1.093 236 G HN 1.049 nan 8.290 nan 0.000 0.617 237 G N 0.230 108.913 108.800 -0.196 0.000 2.697 237 G HA2 0.127 4.090 3.960 0.005 0.000 0.240 237 G HA3 0.127 4.090 3.960 0.005 0.000 0.240 237 G C -0.788 174.033 174.900 -0.132 0.000 1.346 237 G CA 0.911 45.903 45.100 -0.180 0.000 0.887 237 G HN 1.203 nan 8.290 nan 0.000 0.569 238 P HA 0.121 nan 4.420 nan 0.000 0.219 238 P C 1.352 178.604 177.300 -0.080 0.000 1.150 238 P CA 2.028 65.073 63.100 -0.092 0.000 0.814 238 P CB 0.096 31.750 31.700 -0.078 0.000 0.787 239 S N -2.496 113.156 115.700 -0.080 0.000 2.846 239 S HA 0.462 4.935 4.470 0.005 0.000 0.249 239 S C 1.240 175.760 174.600 -0.134 0.000 1.028 239 S CA 0.164 58.340 58.200 -0.040 0.000 1.043 239 S CB 0.466 63.710 63.200 0.073 0.000 0.990 239 S HN 0.299 nan 8.310 nan 0.000 0.564 240 G N 2.344 111.052 108.800 -0.155 0.000 2.217 240 G HA2 -0.288 3.675 3.960 0.005 0.000 0.246 240 G HA3 -0.288 3.675 3.960 0.005 0.000 0.246 240 G C 0.784 175.478 174.900 -0.343 0.000 0.990 240 G CA 0.135 45.170 45.100 -0.108 0.000 0.627 240 G HN 0.484 nan 8.290 nan 0.000 0.522 241 R N 0.466 120.580 120.500 -0.642 0.000 2.312 241 R HA 0.496 4.839 4.340 0.005 0.000 0.205 241 R C 1.612 177.649 176.300 -0.438 0.000 0.904 241 R CA 1.088 56.648 56.100 -0.900 0.000 1.052 241 R CB 0.356 29.985 30.300 -1.118 0.000 1.014 241 R HN 1.526 nan 8.270 nan 0.000 0.503 242 G N 0.719 109.324 108.800 -0.327 0.000 2.615 242 G HA2 -0.180 3.784 3.960 0.005 0.000 0.218 242 G HA3 -0.180 3.784 3.960 0.005 0.000 0.218 242 G C -1.463 173.228 174.900 -0.348 0.000 1.339 242 G CA -0.590 44.267 45.100 -0.405 0.000 0.884 242 G HN 0.103 nan 8.290 nan 0.000 0.559 243 L N -1.531 119.397 121.223 -0.492 0.000 2.549 243 L HA 0.801 5.144 4.340 0.005 0.000 0.259 243 L C -1.251 175.438 176.870 -0.301 0.000 0.934 243 L CA -0.676 54.007 54.840 -0.260 0.000 0.865 243 L CB 1.764 43.700 42.059 -0.205 0.000 1.352 243 L HN 0.656 nan 8.230 nan 0.000 0.410 244 F N 1.470 121.439 119.950 0.032 0.000 2.450 244 F HA 0.797 5.327 4.527 0.005 0.000 0.332 244 F C 0.482 176.236 175.800 -0.077 0.000 1.093 244 F CA -0.241 57.720 58.000 -0.065 0.000 1.003 244 F CB 2.317 41.217 39.000 -0.167 0.000 1.151 244 F HN 0.492 nan 8.300 nan 0.000 0.474 245 T N -0.483 114.076 114.554 0.009 0.000 2.893 245 T HA 0.838 5.191 4.350 0.005 0.000 0.293 245 T C -0.484 174.193 174.700 -0.038 0.000 1.027 245 T CA -0.923 61.184 62.100 0.012 0.000 0.988 245 T CB 1.671 70.460 68.868 -0.130 0.000 1.043 245 T HN 0.883 nan 8.240 nan 0.000 0.461 246 G N 1.906 110.837 108.800 0.219 0.000 2.542 246 G HA2 0.669 4.632 3.960 0.005 0.000 0.311 246 G HA3 0.669 4.632 3.960 0.005 0.000 0.311 246 G C -1.363 173.624 174.900 0.144 0.000 1.298 246 G CA -1.061 44.212 45.100 0.289 0.000 0.973 246 G HN 0.878 nan 8.290 nan 0.000 0.487 247 L N 2.508 123.787 121.223 0.094 0.000 2.356 247 L HA 0.438 4.781 4.340 0.005 0.000 0.277 247 L C -2.240 174.678 176.870 0.081 0.000 0.996 247 L CA -2.222 52.656 54.840 0.064 0.000 0.822 247 L CB 2.828 44.911 42.059 0.040 0.000 1.256 247 L HN 0.305 nan 8.230 nan 0.000 0.413 248 P HA 0.375 nan 4.420 nan 0.000 0.269 248 P C 0.061 177.390 177.300 0.049 0.000 1.215 248 P CA 0.186 63.322 63.100 0.060 0.000 0.780 248 P CB 1.138 32.868 31.700 0.050 0.000 0.898 249 G N 0.000 108.824 108.800 0.040 0.000 5.446 249 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 249 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 249 G CA 0.000 45.121 45.100 0.035 0.000 0.502 249 G HN 0.000 nan 8.290 nan 0.000 0.925