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 1yrb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVVFVGTAG SGKTTLTGEF GRYLEDNYKV AYVNLDTGVK ELPYEPSIDV DATA SEQUENCE REFVTVEEIM REGYGPNGAI VESYDRLMEK FNEYLNKILR LEKENDYVLI DATA SEQUENCE DTPGQMETFL FHEFGVRLME NLPYPLVVYI SDPEILKKPN DYcFVRFFAL DATA SEQUENCE LIDLRLGATT IPALNKVDLL SEEEKERHRK YFEDIDYLTA RLKLDPSMQG DATA SEQUENCE LMAYKMcSMM TEVLPPVRVL YLSAKTREGF EDLETLAYEH YCTCGDXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXMRGS HHHHHHGMAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.192 176.300 -0.180 0.000 1.140 1 M CA 0.000 55.134 55.300 -0.276 0.000 0.988 1 M CB 0.000 32.184 32.600 -0.693 0.000 1.302 2 I N 3.622 124.164 120.570 -0.046 0.000 2.321 2 I HA 0.562 4.731 4.170 -0.002 0.000 0.291 2 I C -0.632 175.452 176.117 -0.056 0.000 0.998 2 I CA -0.978 60.300 61.300 -0.035 0.000 1.227 2 I CB 1.369 39.362 38.000 -0.010 0.000 1.368 2 I HN 0.310 nan 8.210 nan 0.000 0.466 3 V N 7.391 127.252 119.914 -0.088 0.000 2.487 3 V HA 0.403 4.522 4.120 -0.002 0.000 0.298 3 V C -0.175 175.680 176.094 -0.398 0.000 1.028 3 V CA -0.668 61.482 62.300 -0.251 0.000 0.860 3 V CB 2.170 33.855 31.823 -0.231 0.000 0.991 3 V HN 0.388 nan 8.190 nan 0.000 0.427 4 V N 5.327 124.980 119.914 -0.435 0.000 2.409 4 V HA 0.511 4.630 4.120 -0.002 0.000 0.291 4 V C -0.730 175.121 176.094 -0.405 0.000 1.020 4 V CA -0.503 61.607 62.300 -0.317 0.000 0.848 4 V CB 1.426 33.181 31.823 -0.112 0.000 0.990 4 V HN 0.651 nan 8.190 nan 0.000 0.430 5 F N 3.956 123.863 119.950 -0.071 0.000 2.410 5 F HA 0.689 5.215 4.527 -0.000 0.000 0.349 5 F C 0.193 175.957 175.800 -0.059 0.000 1.117 5 F CA -0.526 57.438 58.000 -0.059 0.000 1.104 5 F CB 1.705 40.668 39.000 -0.061 0.000 1.122 5 F HN 0.177 nan 8.300 nan 0.000 0.483 6 V N 1.872 121.898 119.914 0.188 0.000 2.876 6 V HA 0.985 5.104 4.120 -0.002 0.000 0.312 6 V C -0.078 176.195 176.094 0.298 0.000 1.085 6 V CA -0.707 61.700 62.300 0.179 0.000 0.945 6 V CB 1.901 33.846 31.823 0.203 0.000 1.017 6 V HN 0.976 nan 8.190 nan 0.000 0.428 7 G N 0.787 109.748 108.800 0.268 0.000 2.355 7 G HA2 0.440 4.399 3.960 -0.002 0.000 0.296 7 G HA3 0.440 4.399 3.960 -0.002 0.000 0.296 7 G C -0.846 174.155 174.900 0.168 0.000 1.507 7 G CA -0.077 45.173 45.100 0.250 0.000 0.823 7 G HN 0.704 nan 8.290 nan 0.000 0.569 8 T N -0.264 114.361 114.554 0.119 0.000 2.802 8 T HA 0.539 4.887 4.350 -0.002 0.000 0.305 8 T C 1.208 175.938 174.700 0.051 0.000 1.053 8 T CA 0.851 62.997 62.100 0.077 0.000 1.058 8 T CB 0.230 69.118 68.868 0.033 0.000 0.988 8 T HN 1.798 nan 8.240 nan 0.000 0.539 9 A N 1.390 124.239 122.820 0.050 0.000 2.546 9 A HA 0.479 4.798 4.320 -0.002 0.000 0.243 9 A C 1.610 179.206 177.584 0.020 0.000 1.063 9 A CA 0.440 52.500 52.037 0.038 0.000 0.757 9 A CB -1.076 17.948 19.000 0.040 0.000 0.991 9 A HN 1.918 nan 8.150 nan 0.000 0.503 10 G N 1.273 110.081 108.800 0.014 0.000 2.176 10 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.253 10 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.253 10 G C 1.224 176.116 174.900 -0.013 0.000 0.979 10 G CA 1.130 46.231 45.100 0.001 0.000 0.641 10 G HN 1.998 nan 8.290 nan 0.000 0.530 11 S N -0.577 115.114 115.700 -0.016 0.000 2.453 11 S HA 0.399 4.868 4.470 -0.002 0.000 0.231 11 S C 2.046 176.618 174.600 -0.047 0.000 1.005 11 S CA 1.540 59.715 58.200 -0.042 0.000 0.949 11 S CB 0.228 63.394 63.200 -0.057 0.000 0.774 11 S HN 2.355 nan 8.310 nan 0.000 0.510 12 G N 0.875 109.655 108.800 -0.033 0.000 2.155 12 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.130 12 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.130 12 G C 0.578 175.437 174.900 -0.069 0.000 1.027 12 G CA 0.066 45.140 45.100 -0.044 0.000 0.705 12 G HN 0.405 nan 8.290 nan 0.000 0.496 13 K N -0.125 120.250 120.400 -0.040 0.000 2.032 13 K HA -0.083 4.236 4.320 -0.002 0.000 0.209 13 K C 2.508 179.069 176.600 -0.065 0.000 1.048 13 K CA 1.994 58.252 56.287 -0.047 0.000 0.927 13 K CB -0.249 32.277 32.500 0.044 0.000 0.712 13 K HN 0.295 nan 8.250 nan 0.000 0.441 14 T N 0.564 115.133 114.554 0.024 0.000 2.812 14 T HA -0.086 4.263 4.350 -0.002 0.000 0.264 14 T C 1.914 176.677 174.700 0.105 0.000 1.042 14 T CA 1.618 63.791 62.100 0.121 0.000 1.140 14 T CB -0.261 68.675 68.868 0.113 0.000 0.870 14 T HN 0.281 nan 8.240 nan 0.000 0.445 15 T N 2.432 117.003 114.554 0.029 0.000 2.746 15 T HA -0.022 4.327 4.350 -0.002 0.000 0.267 15 T C 1.855 176.557 174.700 0.003 0.000 1.039 15 T CA 0.723 62.842 62.100 0.032 0.000 1.142 15 T CB -0.397 68.479 68.868 0.013 0.000 0.866 15 T HN 0.091 nan 8.240 nan 0.000 0.444 16 L N 1.177 122.320 121.223 -0.134 0.000 2.056 16 L HA -0.026 4.313 4.340 -0.002 0.000 0.207 16 L C 2.507 179.124 176.870 -0.421 0.000 1.078 16 L CA 1.783 56.438 54.840 -0.307 0.000 0.749 16 L CB -1.307 40.386 42.059 -0.611 0.000 0.901 16 L HN 0.172 nan 8.230 nan 0.000 0.433 17 T N -0.543 113.758 114.554 -0.422 0.000 2.665 17 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 17 T C 1.667 176.390 174.700 0.037 0.000 1.035 17 T CA 1.476 63.467 62.100 -0.182 0.000 1.151 17 T CB -0.929 67.881 68.868 -0.098 0.000 0.862 17 T HN 0.591 nan 8.240 nan 0.000 0.438 18 G N 0.607 109.484 108.800 0.129 0.000 2.404 18 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.215 18 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.215 18 G C 1.528 176.562 174.900 0.223 0.000 1.174 18 G CA 0.968 46.205 45.100 0.228 0.000 0.780 18 G HN 0.471 nan 8.290 nan 0.000 0.537 19 E N -0.288 120.043 120.200 0.218 0.000 2.107 19 E HA -0.017 4.332 4.350 -0.002 0.000 0.191 19 E C 1.964 178.828 176.600 0.439 0.000 0.982 19 E CA 0.335 56.931 56.400 0.326 0.000 0.809 19 E CB -0.419 29.495 29.700 0.356 0.000 0.756 19 E HN 0.269 nan 8.360 nan 0.000 0.459 20 F N 0.417 120.356 119.950 -0.019 0.000 2.134 20 F HA 0.025 4.550 4.527 -0.002 0.000 0.299 20 F C 2.002 177.783 175.800 -0.033 0.000 1.097 20 F CA 1.843 59.622 58.000 -0.368 0.000 1.264 20 F CB -0.778 37.849 39.000 -0.621 0.000 1.001 20 F HN 0.122 nan 8.300 nan 0.000 0.479 21 G N -0.111 108.712 108.800 0.038 0.000 2.440 21 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.218 21 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.218 21 G C 1.878 176.832 174.900 0.091 0.000 1.154 21 G CA 0.813 45.910 45.100 -0.005 0.000 0.767 21 G HN 0.361 nan 8.290 nan 0.000 0.552 22 R N -0.909 119.717 120.500 0.211 0.000 2.081 22 R HA -0.149 4.190 4.340 -0.002 0.000 0.235 22 R C 2.263 178.653 176.300 0.149 0.000 1.131 22 R CA 1.536 57.748 56.100 0.186 0.000 0.960 22 R CB -0.550 29.869 30.300 0.197 0.000 0.856 22 R HN 0.450 nan 8.270 nan 0.000 0.436 23 Y N 1.018 121.358 120.300 0.067 0.000 2.128 23 Y HA -0.224 4.325 4.550 -0.001 0.000 0.284 23 Y C 1.756 177.602 175.900 -0.090 0.000 1.154 23 Y CA 1.894 60.029 58.100 0.058 0.000 1.149 23 Y CB -0.234 38.376 38.460 0.250 0.000 0.976 23 Y HN 0.055 nan 8.280 nan 0.000 0.505 24 L N -0.068 121.002 121.223 -0.255 0.000 2.217 24 L HA -0.145 4.194 4.340 -0.002 0.000 0.211 24 L C 2.210 178.982 176.870 -0.163 0.000 1.107 24 L CA 1.266 55.908 54.840 -0.330 0.000 0.783 24 L CB -0.499 41.181 42.059 -0.632 0.000 0.919 24 L HN 0.255 nan 8.230 nan 0.000 0.442 25 E N 0.103 120.250 120.200 -0.089 0.000 2.265 25 E HA -0.220 4.129 4.350 -0.002 0.000 0.196 25 E C 1.477 178.104 176.600 0.045 0.000 0.996 25 E CA 0.842 57.255 56.400 0.022 0.000 0.832 25 E CB -0.003 29.757 29.700 0.100 0.000 0.756 25 E HN 0.435 nan 8.360 nan 0.000 0.491 26 D N 0.255 120.613 120.400 -0.069 0.000 2.123 26 D HA -0.169 4.470 4.640 -0.002 0.000 0.196 26 D C 1.476 177.691 176.300 -0.140 0.000 0.992 26 D CA 1.102 55.059 54.000 -0.073 0.000 0.833 26 D CB -0.115 40.584 40.800 -0.168 0.000 0.954 26 D HN 0.222 nan 8.370 nan 0.000 0.455 27 N N -2.011 116.404 118.700 -0.475 0.000 2.193 27 N HA -0.031 4.708 4.740 -0.002 0.000 0.210 27 N C -0.669 174.038 175.510 -1.339 0.000 1.215 27 N CA -0.022 52.502 53.050 -0.877 0.000 0.901 27 N CB 0.978 38.834 38.487 -1.053 0.000 1.060 27 N HN 0.040 nan 8.380 nan 0.000 0.508 28 Y N 0.924 120.848 120.300 -0.627 0.000 2.576 28 Y HA 0.341 4.890 4.550 -0.002 0.000 0.346 28 Y C -0.290 175.472 175.900 -0.230 0.000 1.018 28 Y CA -1.046 56.816 58.100 -0.396 0.000 1.050 28 Y CB 1.452 39.843 38.460 -0.114 0.000 1.280 28 Y HN -0.285 nan 8.280 nan 0.000 0.474 29 K N 2.119 122.594 120.400 0.125 0.000 2.285 29 K HA 0.541 4.860 4.320 -0.002 0.000 0.286 29 K C -1.590 175.044 176.600 0.057 0.000 1.072 29 K CA -0.196 56.178 56.287 0.145 0.000 0.913 29 K CB 0.405 32.993 32.500 0.146 0.000 1.067 29 K HN 0.508 nan 8.250 nan 0.000 0.479 30 V N 3.148 123.067 119.914 0.009 0.000 2.555 30 V HA 0.644 4.763 4.120 -0.002 0.000 0.302 30 V C -0.368 175.612 176.094 -0.191 0.000 1.038 30 V CA -0.898 61.320 62.300 -0.137 0.000 0.887 30 V CB 1.479 33.141 31.823 -0.268 0.000 0.991 30 V HN 0.932 nan 8.190 nan 0.000 0.434 31 A N 3.797 126.467 122.820 -0.251 0.000 2.380 31 A HA 0.917 5.236 4.320 -0.002 0.000 0.315 31 A C -1.639 175.754 177.584 -0.318 0.000 1.101 31 A CA -0.510 51.431 52.037 -0.160 0.000 0.771 31 A CB 1.188 20.153 19.000 -0.057 0.000 1.287 31 A HN 0.729 nan 8.150 nan 0.000 0.436 32 Y N 0.191 120.499 120.300 0.014 0.000 2.409 32 Y HA 0.541 5.090 4.550 -0.002 0.000 0.343 32 Y C -0.164 175.768 175.900 0.054 0.000 0.973 32 Y CA -0.781 57.295 58.100 -0.039 0.000 1.064 32 Y CB 2.365 40.764 38.460 -0.102 0.000 1.207 32 Y HN 0.366 nan 8.280 nan 0.000 0.452 33 V N 3.531 123.554 119.914 0.182 0.000 2.409 33 V HA 0.260 4.378 4.120 -0.002 0.000 0.291 33 V C -0.540 175.690 176.094 0.225 0.000 1.020 33 V CA -1.110 61.302 62.300 0.187 0.000 0.848 33 V CB 1.526 33.420 31.823 0.118 0.000 0.990 33 V HN 0.836 nan 8.190 nan 0.000 0.430 34 N N 4.942 123.802 118.700 0.266 0.000 2.457 34 N HA 0.369 5.108 4.740 -0.002 0.000 0.250 34 N C 0.149 175.751 175.510 0.153 0.000 0.982 34 N CA -0.540 52.660 53.050 0.250 0.000 0.941 34 N CB 1.317 39.948 38.487 0.241 0.000 1.120 34 N HN 0.673 nan 8.380 nan 0.000 0.505 35 L N 1.709 123.024 121.223 0.154 0.000 2.640 35 L HA 0.192 4.531 4.340 -0.002 0.000 0.230 35 L C 0.165 177.167 176.870 0.219 0.000 1.123 35 L CA -0.086 54.867 54.840 0.188 0.000 0.900 35 L CB -0.134 42.083 42.059 0.264 0.000 1.146 35 L HN 0.512 nan 8.230 nan 0.000 0.484 36 D N 0.187 120.681 120.400 0.158 0.000 2.280 36 D HA 0.062 4.701 4.640 -0.002 0.000 0.243 36 D C 1.345 177.690 176.300 0.075 0.000 1.129 36 D CA -0.058 54.041 54.000 0.164 0.000 0.848 36 D CB 1.428 42.297 40.800 0.115 0.000 1.107 36 D HN 0.058 nan 8.370 nan 0.000 0.471 37 T N 0.049 114.626 114.554 0.038 0.000 3.113 37 T HA 0.133 4.482 4.350 -0.002 0.000 0.256 37 T C 1.629 176.301 174.700 -0.046 0.000 1.131 37 T CA 0.346 62.384 62.100 -0.104 0.000 1.074 37 T CB 0.260 68.930 68.868 -0.329 0.000 0.944 37 T HN 0.339 nan 8.240 nan 0.000 0.516 38 G N 0.901 109.709 108.800 0.013 0.000 2.510 38 G HA2 0.231 4.190 3.960 -0.002 0.000 0.212 38 G HA3 0.231 4.190 3.960 -0.002 0.000 0.212 38 G C 0.495 175.395 174.900 0.001 0.000 1.151 38 G CA 0.055 45.161 45.100 0.011 0.000 0.817 38 G HN 0.502 nan 8.290 nan 0.000 0.534 39 V N 0.889 120.806 119.914 0.005 0.000 2.740 39 V HA 0.222 4.341 4.120 -0.002 0.000 0.303 39 V C 1.239 177.317 176.094 -0.026 0.000 1.054 39 V CA 0.247 62.542 62.300 -0.008 0.000 1.106 39 V CB 1.372 33.190 31.823 -0.009 0.000 0.957 39 V HN 0.384 nan 8.190 nan 0.000 0.486 40 K N 3.105 123.487 120.400 -0.030 0.000 2.067 40 K HA 0.173 4.492 4.320 -0.002 0.000 0.203 40 K C 0.014 176.582 176.600 -0.053 0.000 1.048 40 K CA 0.719 56.985 56.287 -0.036 0.000 0.954 40 K CB 0.160 32.643 32.500 -0.028 0.000 0.737 40 K HN 0.647 nan 8.250 nan 0.000 0.444 41 E N 0.994 121.155 120.200 -0.064 0.000 2.246 41 E HA 0.289 4.638 4.350 -0.002 0.000 0.266 41 E C -1.013 175.502 176.600 -0.140 0.000 0.880 41 E CA -0.338 56.008 56.400 -0.091 0.000 0.762 41 E CB 2.152 31.810 29.700 -0.070 0.000 1.180 41 E HN 0.067 nan 8.360 nan 0.000 0.416 42 L N 3.857 124.946 121.223 -0.224 0.000 2.325 42 L HA 0.366 4.705 4.340 -0.002 0.000 0.279 42 L C -1.249 175.404 176.870 -0.361 0.000 1.054 42 L CA -1.557 53.035 54.840 -0.414 0.000 0.804 42 L CB 1.042 42.672 42.059 -0.715 0.000 1.200 42 L HN 0.299 nan 8.230 nan 0.000 0.436 43 P HA 0.060 nan 4.420 nan 0.000 0.257 43 P C -1.011 176.226 177.300 -0.105 0.000 1.281 43 P CA 0.421 63.441 63.100 -0.134 0.000 0.826 43 P CB -0.049 31.645 31.700 -0.010 0.000 1.237 44 Y N -2.560 117.626 120.300 -0.189 0.000 2.605 44 Y HA 0.648 5.197 4.550 -0.002 0.000 0.343 44 Y C -0.251 175.462 175.900 -0.310 0.000 1.036 44 Y CA -2.079 55.791 58.100 -0.384 0.000 1.065 44 Y CB 0.835 38.822 38.460 -0.788 0.000 1.288 44 Y HN -0.296 nan 8.280 nan 0.000 0.481 45 E N 4.095 124.210 120.200 -0.142 0.000 2.089 45 E HA 0.332 4.681 4.350 -0.002 0.000 0.284 45 E C -2.520 174.152 176.600 0.121 0.000 1.023 45 E CA -2.466 53.917 56.400 -0.030 0.000 0.819 45 E CB 0.797 30.504 29.700 0.012 0.000 1.076 45 E HN 0.443 nan 8.360 nan 0.000 0.396 46 P HA 0.059 nan 4.420 nan 0.000 0.275 46 P C -0.162 177.277 177.300 0.231 0.000 1.227 46 P CA -0.143 63.139 63.100 0.302 0.000 0.781 46 P CB 1.672 33.510 31.700 0.231 0.000 0.906 47 S N 1.920 117.774 115.700 0.257 0.000 2.425 47 S HA 0.124 4.593 4.470 -0.002 0.000 0.225 47 S C 1.045 175.744 174.600 0.165 0.000 1.024 47 S CA 0.578 58.886 58.200 0.180 0.000 0.951 47 S CB -0.148 63.144 63.200 0.153 0.000 0.796 47 S HN 0.448 nan 8.310 nan 0.000 0.498 48 I N 1.683 122.369 120.570 0.194 0.000 2.498 48 I HA 0.406 4.575 4.170 -0.002 0.000 0.290 48 I C -1.528 174.711 176.117 0.205 0.000 1.032 48 I CA -0.582 60.844 61.300 0.211 0.000 1.073 48 I CB 2.187 40.321 38.000 0.224 0.000 1.251 48 I HN -0.086 nan 8.210 nan 0.000 0.426 49 D N 4.886 125.405 120.400 0.198 0.000 2.476 49 D HA 0.190 4.829 4.640 -0.002 0.000 0.251 49 D C 0.612 176.981 176.300 0.114 0.000 1.291 49 D CA -0.500 53.583 54.000 0.138 0.000 0.939 49 D CB 1.958 42.824 40.800 0.109 0.000 1.221 49 D HN 0.314 nan 8.370 nan 0.000 0.567 50 V N 2.741 122.654 119.914 -0.001 0.000 2.867 50 V HA -0.087 4.032 4.120 -0.002 0.000 0.260 50 V C 1.857 177.963 176.094 0.020 0.000 1.099 50 V CA 1.046 63.282 62.300 -0.107 0.000 1.122 50 V CB -0.654 30.996 31.823 -0.288 0.000 0.708 50 V HN 0.387 nan 8.190 nan 0.000 0.490 51 R N 0.313 120.826 120.500 0.021 0.000 2.237 51 R HA -0.013 4.326 4.340 -0.002 0.000 0.219 51 R C 2.157 178.484 176.300 0.045 0.000 1.080 51 R CA 1.047 57.151 56.100 0.008 0.000 0.995 51 R CB -0.197 30.098 30.300 -0.010 0.000 0.875 51 R HN 0.590 nan 8.270 nan 0.000 0.462 52 E N 0.008 120.272 120.200 0.107 0.000 2.204 52 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 52 E C 1.435 178.128 176.600 0.155 0.000 0.989 52 E CA 0.863 57.333 56.400 0.117 0.000 0.824 52 E CB -0.096 29.685 29.700 0.136 0.000 0.756 52 E HN 0.305 nan 8.360 nan 0.000 0.477 53 F N 0.589 120.575 119.950 0.060 0.000 2.147 53 F HA 0.124 4.649 4.527 -0.002 0.000 0.291 53 F C 0.772 176.561 175.800 -0.019 0.000 1.093 53 F CA 0.498 58.527 58.000 0.048 0.000 1.263 53 F CB 0.600 39.672 39.000 0.120 0.000 1.036 53 F HN -0.230 nan 8.300 nan 0.000 0.481 54 V N -0.135 119.730 119.914 -0.082 0.000 3.167 54 V HA 0.451 4.570 4.120 -0.002 0.000 0.293 54 V C -1.080 174.930 176.094 -0.140 0.000 1.379 54 V CA 0.021 62.185 62.300 -0.227 0.000 1.019 54 V CB 2.025 33.638 31.823 -0.350 0.000 1.115 54 V HN 0.396 nan 8.190 nan 0.000 0.442 55 T N 1.303 115.772 114.554 -0.142 0.000 2.924 55 T HA 0.587 4.936 4.350 -0.002 0.000 0.291 55 T C 0.753 175.380 174.700 -0.122 0.000 1.045 55 T CA -0.078 61.952 62.100 -0.115 0.000 1.015 55 T CB 1.627 70.448 68.868 -0.077 0.000 1.103 55 T HN 0.475 nan 8.240 nan 0.000 0.496 56 V N 1.191 121.045 119.914 -0.099 0.000 2.343 56 V HA -0.119 4.000 4.120 -0.002 0.000 0.247 56 V C 2.796 178.855 176.094 -0.058 0.000 1.051 56 V CA 1.858 64.108 62.300 -0.083 0.000 1.036 56 V CB -0.868 30.930 31.823 -0.040 0.000 0.654 56 V HN 0.956 nan 8.190 nan 0.000 0.451 57 E N -0.113 120.062 120.200 -0.043 0.000 2.085 57 E HA -0.312 4.037 4.350 -0.002 0.000 0.194 57 E C 2.232 178.815 176.600 -0.029 0.000 0.994 57 E CA 1.658 58.042 56.400 -0.027 0.000 0.801 57 E CB -0.096 29.590 29.700 -0.023 0.000 0.743 57 E HN 0.671 nan 8.360 nan 0.000 0.453 58 E N 1.166 121.336 120.200 -0.050 0.000 2.058 58 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 58 E C 1.905 178.478 176.600 -0.044 0.000 0.997 58 E CA 1.177 57.545 56.400 -0.053 0.000 0.801 58 E CB -0.216 29.434 29.700 -0.083 0.000 0.746 58 E HN 0.246 nan 8.360 nan 0.000 0.450 59 I N -0.038 120.487 120.570 -0.075 0.000 2.394 59 I HA -0.243 3.926 4.170 -0.002 0.000 0.251 59 I C 2.365 178.513 176.117 0.051 0.000 1.136 59 I CA 0.985 62.236 61.300 -0.082 0.000 1.425 59 I CB -0.243 37.607 38.000 -0.250 0.000 1.079 59 I HN 0.250 nan 8.210 nan 0.000 0.425 60 M N -0.197 119.428 119.600 0.040 0.000 2.319 60 M HA -0.111 4.368 4.480 -0.002 0.000 0.265 60 M C 2.221 178.568 176.300 0.078 0.000 1.068 60 M CA 1.363 56.718 55.300 0.092 0.000 1.118 60 M CB -0.285 32.346 32.600 0.052 0.000 1.395 60 M HN 0.120 nan 8.290 nan 0.000 0.435 61 R N 0.467 120.994 120.500 0.045 0.000 2.193 61 R HA -0.121 4.218 4.340 -0.002 0.000 0.229 61 R C 1.304 177.631 176.300 0.045 0.000 1.110 61 R CA 0.975 57.094 56.100 0.032 0.000 0.988 61 R CB -0.367 29.939 30.300 0.010 0.000 0.871 61 R HN 0.561 nan 8.270 nan 0.000 0.458 62 E N -0.582 119.669 120.200 0.086 0.000 2.481 62 E HA 0.022 4.371 4.350 -0.002 0.000 0.195 62 E C 0.917 177.565 176.600 0.081 0.000 1.047 62 E CA 0.447 56.910 56.400 0.106 0.000 0.867 62 E CB 0.469 30.283 29.700 0.189 0.000 0.858 62 E HN 0.546 nan 8.360 nan 0.000 0.513 63 G N 0.275 109.123 108.800 0.079 0.000 2.205 63 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.180 63 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.180 63 G C -0.214 174.668 174.900 -0.030 0.000 1.004 63 G CA -0.591 44.504 45.100 -0.007 0.000 0.670 63 G HN 0.185 nan 8.290 nan 0.000 0.496 64 Y N 1.310 121.610 120.300 0.000 0.000 2.336 64 Y HA 0.464 5.012 4.550 -0.003 0.000 0.331 64 Y C 1.602 177.506 175.900 0.006 0.000 1.211 64 Y CA 0.644 58.747 58.100 0.005 0.000 1.346 64 Y CB 0.920 39.383 38.460 0.006 0.000 1.271 64 Y HN 0.252 nan 8.280 nan 0.000 0.538 65 G N 2.435 111.333 108.800 0.164 0.000 2.651 65 G HA2 0.166 4.125 3.960 -0.002 0.000 0.260 65 G HA3 0.166 4.125 3.960 -0.002 0.000 0.260 65 G C -1.735 173.234 174.900 0.115 0.000 1.216 65 G CA -1.098 44.066 45.100 0.106 0.000 0.913 65 G HN 0.461 nan 8.290 nan 0.000 0.535 66 P HA -0.100 nan 4.420 nan 0.000 0.216 66 P C 1.172 178.508 177.300 0.061 0.000 1.153 66 P CA 0.907 64.042 63.100 0.058 0.000 0.844 66 P CB 0.271 31.996 31.700 0.042 0.000 0.787 67 N N 0.061 118.800 118.700 0.066 0.000 2.216 67 N HA -0.065 4.674 4.740 -0.002 0.000 0.183 67 N C 2.188 177.750 175.510 0.087 0.000 1.017 67 N CA 1.494 54.586 53.050 0.068 0.000 0.861 67 N CB -1.156 37.366 38.487 0.057 0.000 0.986 67 N HN 0.195 nan 8.380 nan 0.000 0.428 68 G N 0.888 109.760 108.800 0.120 0.000 2.440 68 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.218 68 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.218 68 G C 1.658 176.622 174.900 0.107 0.000 1.154 68 G CA 1.150 46.364 45.100 0.189 0.000 0.767 68 G HN 0.433 nan 8.290 nan 0.000 0.552 69 A N 0.609 123.457 122.820 0.047 0.000 1.898 69 A HA 0.114 4.433 4.320 -0.002 0.000 0.216 69 A C 2.390 179.909 177.584 -0.108 0.000 1.181 69 A CA 1.134 53.082 52.037 -0.148 0.000 0.620 69 A CB -0.311 18.655 19.000 -0.057 0.000 0.819 69 A HN 0.369 nan 8.150 nan 0.000 0.442 70 I N -0.449 120.122 120.570 0.001 0.000 2.127 70 I HA -0.254 3.915 4.170 -0.002 0.000 0.241 70 I C 2.395 178.589 176.117 0.128 0.000 1.075 70 I CA 1.444 62.788 61.300 0.073 0.000 1.334 70 I CB -0.424 37.641 38.000 0.110 0.000 1.040 70 I HN 0.160 nan 8.210 nan 0.000 0.405 71 V N 0.629 120.608 119.914 0.110 0.000 2.295 71 V HA -0.301 3.817 4.120 -0.002 0.000 0.246 71 V C 2.529 178.683 176.094 0.101 0.000 1.049 71 V CA 2.256 64.647 62.300 0.152 0.000 1.024 71 V CB -0.667 31.248 31.823 0.154 0.000 0.648 71 V HN 0.446 nan 8.190 nan 0.000 0.447 72 E N 1.189 121.377 120.200 -0.020 0.000 2.118 72 E HA -0.224 4.125 4.350 -0.002 0.000 0.195 72 E C 2.298 178.812 176.600 -0.144 0.000 0.992 72 E CA 1.788 58.116 56.400 -0.120 0.000 0.804 72 E CB -0.431 28.997 29.700 -0.453 0.000 0.741 72 E HN 0.739 nan 8.360 nan 0.000 0.458 73 S N -1.082 114.493 115.700 -0.208 0.000 2.383 73 S HA -0.210 4.259 4.470 -0.002 0.000 0.229 73 S C 1.934 176.253 174.600 -0.468 0.000 1.030 73 S CA 1.260 59.263 58.200 -0.329 0.000 1.002 73 S CB -0.728 62.220 63.200 -0.420 0.000 0.829 73 S HN 0.419 nan 8.310 nan 0.000 0.467 74 Y N 2.041 122.187 120.300 -0.257 0.000 2.365 74 Y HA 0.121 4.669 4.550 -0.003 0.000 0.293 74 Y C 2.304 178.092 175.900 -0.186 0.000 1.119 74 Y CA 0.698 58.499 58.100 -0.498 0.000 1.203 74 Y CB -0.413 37.453 38.460 -0.990 0.000 1.026 74 Y HN 0.206 nan 8.280 nan 0.000 0.549 75 D N 0.073 120.592 120.400 0.199 0.000 2.123 75 D HA -0.153 4.486 4.640 -0.002 0.000 0.196 75 D C 2.071 178.479 176.300 0.181 0.000 0.992 75 D CA 1.309 55.488 54.000 0.299 0.000 0.833 75 D CB -0.205 40.726 40.800 0.219 0.000 0.954 75 D HN 0.300 nan 8.370 nan 0.000 0.455 76 R N -0.274 120.294 120.500 0.113 0.000 2.090 76 R HA -0.027 4.312 4.340 -0.002 0.000 0.228 76 R C 2.023 178.468 176.300 0.241 0.000 1.110 76 R CA 0.253 56.475 56.100 0.203 0.000 0.973 76 R CB -0.263 30.154 30.300 0.194 0.000 0.869 76 R HN 0.119 nan 8.270 nan 0.000 0.440 77 L N 0.681 121.936 121.223 0.053 0.000 2.265 77 L HA -0.076 4.263 4.340 -0.002 0.000 0.215 77 L C 2.014 178.907 176.870 0.039 0.000 1.117 77 L CA 1.494 56.220 54.840 -0.189 0.000 0.782 77 L CB -0.385 41.322 42.059 -0.588 0.000 0.914 77 L HN 0.182 nan 8.230 nan 0.000 0.441 78 M N -0.461 119.267 119.600 0.214 0.000 2.358 78 M HA -0.129 4.350 4.480 -0.002 0.000 0.264 78 M C 1.756 178.210 176.300 0.257 0.000 1.064 78 M CA 0.998 56.519 55.300 0.369 0.000 1.093 78 M CB -0.742 32.047 32.600 0.315 0.000 1.401 78 M HN 0.353 nan 8.290 nan 0.000 0.440 79 E N -0.593 119.691 120.200 0.141 0.000 2.418 79 E HA -0.124 4.225 4.350 -0.002 0.000 0.197 79 E C 0.856 177.482 176.600 0.043 0.000 1.026 79 E CA 0.732 57.190 56.400 0.096 0.000 0.862 79 E CB -0.214 29.548 29.700 0.102 0.000 0.799 79 E HN 0.223 nan 8.360 nan 0.000 0.518 80 K N -0.051 120.356 120.400 0.012 0.000 2.478 80 K HA 0.203 4.522 4.320 -0.002 0.000 0.205 80 K C 0.679 177.403 176.600 0.207 0.000 1.033 80 K CA -0.431 55.843 56.287 -0.021 0.000 1.091 80 K CB -0.327 32.016 32.500 -0.262 0.000 0.844 80 K HN 0.009 nan 8.250 nan 0.000 0.507 81 F N 1.367 121.436 119.950 0.198 0.000 2.069 81 F HA -0.273 4.252 4.527 -0.002 0.000 0.298 81 F C 1.257 177.126 175.800 0.115 0.000 1.113 81 F CA 1.992 60.137 58.000 0.241 0.000 1.214 81 F CB -0.077 39.024 39.000 0.169 0.000 0.978 81 F HN 0.158 nan 8.300 nan 0.000 0.474 82 N N -0.188 118.577 118.700 0.110 0.000 2.166 82 N HA -0.217 4.522 4.740 -0.002 0.000 0.186 82 N C 1.890 177.321 175.510 -0.131 0.000 1.019 82 N CA 1.172 54.205 53.050 -0.030 0.000 0.856 82 N CB -0.340 38.196 38.487 0.081 0.000 0.993 82 N HN 0.514 nan 8.380 nan 0.000 0.426 83 E N 0.172 120.298 120.200 -0.123 0.000 2.058 83 E HA -0.234 4.115 4.350 -0.002 0.000 0.194 83 E C 1.226 177.665 176.600 -0.267 0.000 0.997 83 E CA 1.185 57.459 56.400 -0.209 0.000 0.801 83 E CB -0.068 29.462 29.700 -0.283 0.000 0.746 83 E HN 0.451 nan 8.360 nan 0.000 0.450 84 Y N 0.276 120.495 120.300 -0.136 0.000 2.200 84 Y HA -0.140 4.410 4.550 -0.001 0.000 0.290 84 Y C 2.230 177.990 175.900 -0.234 0.000 1.137 84 Y CA 1.121 59.145 58.100 -0.126 0.000 1.163 84 Y CB -0.500 37.951 38.460 -0.016 0.000 0.988 84 Y HN 0.184 nan 8.280 nan 0.000 0.518 85 L N 0.603 121.639 121.223 -0.312 0.000 1.989 85 L HA -0.243 4.096 4.340 -0.002 0.000 0.211 85 L C 1.827 178.594 176.870 -0.172 0.000 1.071 85 L CA 1.940 56.557 54.840 -0.371 0.000 0.749 85 L CB -0.951 40.739 42.059 -0.615 0.000 0.890 85 L HN 0.113 nan 8.230 nan 0.000 0.431 86 N N 0.092 118.706 118.700 -0.143 0.000 2.166 86 N HA -0.189 4.550 4.740 -0.002 0.000 0.186 86 N C 1.788 177.267 175.510 -0.053 0.000 1.019 86 N CA 1.488 54.490 53.050 -0.081 0.000 0.856 86 N CB -0.243 38.203 38.487 -0.068 0.000 0.993 86 N HN 0.484 nan 8.380 nan 0.000 0.426 87 K N 0.640 121.009 120.400 -0.051 0.000 2.057 87 K HA 0.024 4.343 4.320 -0.002 0.000 0.207 87 K C 2.063 178.669 176.600 0.009 0.000 1.049 87 K CA 0.792 57.072 56.287 -0.012 0.000 0.931 87 K CB -0.071 32.432 32.500 0.004 0.000 0.714 87 K HN 0.170 nan 8.250 nan 0.000 0.440 88 I N 1.019 121.593 120.570 0.006 0.000 2.315 88 I HA -0.263 3.906 4.170 -0.002 0.000 0.248 88 I C 2.131 178.235 176.117 -0.022 0.000 1.117 88 I CA 1.060 62.361 61.300 0.002 0.000 1.404 88 I CB -0.257 37.739 38.000 -0.006 0.000 1.071 88 I HN 0.122 nan 8.210 nan 0.000 0.419 89 L N 0.272 121.474 121.223 -0.035 0.000 2.046 89 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 89 L C 2.802 179.655 176.870 -0.028 0.000 1.077 89 L CA 1.274 56.093 54.840 -0.035 0.000 0.747 89 L CB -0.563 41.474 42.059 -0.037 0.000 0.896 89 L HN 0.204 nan 8.230 nan 0.000 0.432 90 R N 0.373 120.863 120.500 -0.016 0.000 2.083 90 R HA -0.184 4.154 4.340 -0.002 0.000 0.237 90 R C 2.363 178.653 176.300 -0.017 0.000 1.137 90 R CA 1.444 57.543 56.100 -0.001 0.000 0.951 90 R CB -0.244 30.064 30.300 0.014 0.000 0.851 90 R HN 0.308 nan 8.270 nan 0.000 0.434 91 L N 0.556 121.767 121.223 -0.021 0.000 2.079 91 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 91 L C 2.626 179.441 176.870 -0.091 0.000 1.081 91 L CA 1.300 56.116 54.840 -0.040 0.000 0.752 91 L CB -0.488 41.559 42.059 -0.020 0.000 0.896 91 L HN 0.372 nan 8.230 nan 0.000 0.433 92 E N 0.496 120.646 120.200 -0.084 0.000 2.338 92 E HA -0.220 4.129 4.350 -0.002 0.000 0.197 92 E C 1.725 178.238 176.600 -0.144 0.000 1.007 92 E CA 0.972 57.307 56.400 -0.108 0.000 0.849 92 E CB 0.300 29.963 29.700 -0.061 0.000 0.774 92 E HN 0.249 nan 8.360 nan 0.000 0.506 93 K N 0.262 120.579 120.400 -0.139 0.000 2.361 93 K HA 0.026 4.345 4.320 -0.002 0.000 0.196 93 K C 1.162 177.662 176.600 -0.167 0.000 1.039 93 K CA 0.583 56.748 56.287 -0.204 0.000 1.001 93 K CB 0.391 32.710 32.500 -0.301 0.000 0.795 93 K HN 0.109 nan 8.250 nan 0.000 0.495 94 E N -0.477 119.630 120.200 -0.155 0.000 2.526 94 E HA 0.148 4.497 4.350 -0.002 0.000 0.208 94 E C -0.364 176.080 176.600 -0.259 0.000 0.997 94 E CA -0.078 56.278 56.400 -0.074 0.000 0.961 94 E CB 0.556 30.254 29.700 -0.003 0.000 1.030 94 E HN 0.115 nan 8.360 nan 0.000 0.483 95 N N 0.311 118.661 118.700 -0.584 0.000 2.262 95 N HA 0.098 4.837 4.740 -0.002 0.000 0.295 95 N C -0.357 174.684 175.510 -0.782 0.000 1.161 95 N CA -0.420 52.322 53.050 -0.514 0.000 0.767 95 N CB 1.968 40.314 38.487 -0.235 0.000 1.499 95 N HN -0.134 nan 8.380 nan 0.000 0.476 96 D N 0.117 120.325 120.400 -0.320 0.000 2.123 96 D HA -0.035 4.604 4.640 -0.002 0.000 0.200 96 D C -0.234 175.881 176.300 -0.308 0.000 0.976 96 D CA 1.729 55.632 54.000 -0.162 0.000 0.831 96 D CB 0.207 41.059 40.800 0.088 0.000 0.974 96 D HN 0.442 nan 8.370 nan 0.000 0.469 97 Y N -0.552 119.600 120.300 -0.247 0.000 2.425 97 Y HA 0.409 4.958 4.550 -0.001 0.000 0.344 97 Y C -0.426 175.338 175.900 -0.227 0.000 0.969 97 Y CA -0.849 57.107 58.100 -0.241 0.000 1.052 97 Y CB 2.371 40.665 38.460 -0.278 0.000 1.215 97 Y HN -0.410 nan 8.280 nan 0.000 0.451 98 V N 5.563 125.455 119.914 -0.037 0.000 2.407 98 V HA 0.398 4.517 4.120 -0.002 0.000 0.291 98 V C -0.600 175.467 176.094 -0.045 0.000 1.018 98 V CA -0.851 61.406 62.300 -0.072 0.000 0.842 98 V CB 1.376 33.159 31.823 -0.067 0.000 0.996 98 V HN 0.554 nan 8.190 nan 0.000 0.426 99 L N 6.180 127.345 121.223 -0.097 0.000 2.282 99 L HA 0.627 4.966 4.340 -0.002 0.000 0.288 99 L C -0.601 176.273 176.870 0.006 0.000 1.033 99 L CA -0.402 54.425 54.840 -0.022 0.000 0.807 99 L CB 1.666 43.727 42.059 0.004 0.000 1.209 99 L HN 0.475 nan 8.230 nan 0.000 0.423 100 I N 2.482 123.064 120.570 0.020 0.000 2.382 100 I HA 0.237 4.406 4.170 -0.002 0.000 0.286 100 I C -0.673 175.491 176.117 0.078 0.000 1.002 100 I CA -0.434 60.888 61.300 0.036 0.000 1.135 100 I CB 1.957 39.957 38.000 -0.001 0.000 1.288 100 I HN 0.500 nan 8.210 nan 0.000 0.448 101 D N 5.454 125.921 120.400 0.111 0.000 2.274 101 D HA 0.314 4.953 4.640 -0.002 0.000 0.239 101 D C -0.039 176.281 176.300 0.034 0.000 1.104 101 D CA -0.062 54.020 54.000 0.135 0.000 0.840 101 D CB 1.354 42.291 40.800 0.229 0.000 1.100 101 D HN 0.595 nan 8.370 nan 0.000 0.477 102 T N 0.995 115.499 114.554 -0.084 0.000 2.897 102 T HA 0.629 4.978 4.350 -0.002 0.000 0.278 102 T C -2.436 172.211 174.700 -0.089 0.000 0.981 102 T CA -2.017 59.914 62.100 -0.281 0.000 0.973 102 T CB 1.047 69.427 68.868 -0.813 0.000 1.092 102 T HN 0.117 nan 8.240 nan 0.000 0.543 103 P HA 0.122 nan 4.420 nan 0.000 0.266 103 P C 1.227 178.556 177.300 0.050 0.000 1.186 103 P CA 0.189 63.323 63.100 0.056 0.000 0.767 103 P CB 0.022 31.692 31.700 -0.050 0.000 0.820 104 G N 2.135 110.982 108.800 0.079 0.000 2.432 104 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.219 104 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.219 104 G C 0.236 175.178 174.900 0.070 0.000 1.135 104 G CA 0.415 45.555 45.100 0.066 0.000 0.767 104 G HN 0.500 nan 8.290 nan 0.000 0.550 105 Q N 0.450 120.298 119.800 0.080 0.000 2.322 105 Q HA 0.300 4.639 4.340 -0.002 0.000 0.256 105 Q C 1.439 177.517 176.000 0.130 0.000 0.960 105 Q CA -0.344 55.516 55.803 0.095 0.000 0.934 105 Q CB 1.450 30.240 28.738 0.087 0.000 1.200 105 Q HN 0.604 nan 8.270 nan 0.000 0.435 106 M N 1.216 120.916 119.600 0.167 0.000 2.279 106 M HA -0.151 4.328 4.480 -0.002 0.000 0.264 106 M C 1.457 177.942 176.300 0.308 0.000 1.062 106 M CA 1.780 57.223 55.300 0.238 0.000 1.099 106 M CB -0.364 32.397 32.600 0.267 0.000 1.394 106 M HN 0.560 nan 8.290 nan 0.000 0.426 107 E N 1.033 121.409 120.200 0.294 0.000 2.204 107 E HA -0.145 4.204 4.350 -0.002 0.000 0.195 107 E C 1.338 178.145 176.600 0.344 0.000 0.990 107 E CA 1.833 58.472 56.400 0.399 0.000 0.821 107 E CB -0.741 29.086 29.700 0.211 0.000 0.750 107 E HN 0.567 nan 8.360 nan 0.000 0.477 108 T N 0.370 115.037 114.554 0.188 0.000 2.867 108 T HA -0.097 4.252 4.350 -0.002 0.000 0.268 108 T C 1.193 175.942 174.700 0.081 0.000 1.057 108 T CA 1.056 63.197 62.100 0.068 0.000 1.136 108 T CB -0.297 68.495 68.868 -0.126 0.000 0.874 108 T HN 0.206 nan 8.240 nan 0.000 0.466 109 F N 1.196 121.139 119.950 -0.012 0.000 2.270 109 F HA 0.296 4.822 4.527 -0.002 0.000 0.295 109 F C 1.717 177.536 175.800 0.031 0.000 1.087 109 F CA 0.453 58.453 58.000 -0.001 0.000 1.365 109 F CB -0.236 38.776 39.000 0.020 0.000 1.056 109 F HN 0.024 nan 8.300 nan 0.000 0.506 110 L N -1.735 119.541 121.223 0.090 0.000 2.270 110 L HA -0.059 4.280 4.340 -0.002 0.000 0.210 110 L C 1.354 178.016 176.870 -0.347 0.000 1.104 110 L CA 0.876 55.605 54.840 -0.184 0.000 0.804 110 L CB -0.416 41.541 42.059 -0.170 0.000 0.937 110 L HN 0.033 nan 8.230 nan 0.000 0.450 111 F N -2.759 117.187 119.950 -0.007 0.000 2.682 111 F HA 0.199 4.725 4.527 -0.001 0.000 0.308 111 F C 1.095 176.908 175.800 0.022 0.000 1.093 111 F CA -0.312 57.688 58.000 0.000 0.000 1.244 111 F CB 0.260 39.278 39.000 0.031 0.000 1.052 111 F HN -0.002 nan 8.300 nan 0.000 0.573 112 H N 1.003 120.119 119.070 0.076 0.000 2.479 112 H HA 0.149 4.704 4.556 -0.002 0.000 0.335 112 H C 0.929 176.258 175.328 0.002 0.000 1.142 112 H CA -0.049 56.035 56.048 0.061 0.000 1.234 112 H CB 1.537 31.341 29.762 0.071 0.000 1.503 112 H HN 0.184 nan 8.280 nan 0.000 0.510 113 E N 3.349 123.402 120.200 -0.245 0.000 2.160 113 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 113 E C 1.309 177.942 176.600 0.055 0.000 0.991 113 E CA 0.807 57.125 56.400 -0.137 0.000 0.810 113 E CB 0.021 29.585 29.700 -0.227 0.000 0.742 113 E HN 0.594 nan 8.360 nan 0.000 0.466 114 F N 0.625 120.771 119.950 0.327 0.000 2.069 114 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 114 F C 2.063 177.976 175.800 0.189 0.000 1.113 114 F CA 2.171 60.371 58.000 0.333 0.000 1.214 114 F CB -0.681 38.588 39.000 0.449 0.000 0.978 114 F HN 0.059 nan 8.300 nan 0.000 0.474 115 G N -0.548 108.319 108.800 0.111 0.000 2.394 115 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.214 115 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.214 115 G C 1.739 176.308 174.900 -0.551 0.000 1.176 115 G CA 0.996 45.819 45.100 -0.462 0.000 0.786 115 G HN 0.326 nan 8.290 nan 0.000 0.533 116 V N 0.788 120.479 119.914 -0.372 0.000 2.255 116 V HA -0.202 3.917 4.120 -0.002 0.000 0.247 116 V C 2.931 178.893 176.094 -0.220 0.000 1.051 116 V CA 2.180 64.294 62.300 -0.310 0.000 1.018 116 V CB -0.522 31.152 31.823 -0.247 0.000 0.641 116 V HN 0.289 nan 8.190 nan 0.000 0.445 117 R N -0.697 119.684 120.500 -0.200 0.000 2.096 117 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 117 R C 2.229 178.584 176.300 0.091 0.000 1.127 117 R CA 1.424 57.422 56.100 -0.170 0.000 0.968 117 R CB -0.549 29.413 30.300 -0.563 0.000 0.861 117 R HN 0.392 nan 8.270 nan 0.000 0.440 118 L N 0.561 121.861 121.223 0.128 0.000 2.012 118 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 118 L C 2.053 178.920 176.870 -0.004 0.000 1.073 118 L CA 1.858 56.737 54.840 0.066 0.000 0.748 118 L CB -0.323 41.683 42.059 -0.089 0.000 0.891 118 L HN 0.139 nan 8.230 nan 0.000 0.431 119 M N -0.611 118.948 119.600 -0.068 0.000 2.159 119 M HA -0.186 4.293 4.480 -0.002 0.000 0.263 119 M C 2.150 178.407 176.300 -0.072 0.000 1.063 119 M CA 1.505 56.767 55.300 -0.064 0.000 1.110 119 M CB -1.144 31.384 32.600 -0.119 0.000 1.374 119 M HN 0.399 nan 8.290 nan 0.000 0.411 120 E N 0.012 120.162 120.200 -0.082 0.000 2.160 120 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 120 E C 1.121 177.681 176.600 -0.066 0.000 0.991 120 E CA 1.186 57.536 56.400 -0.083 0.000 0.810 120 E CB -0.326 29.324 29.700 -0.082 0.000 0.742 120 E HN 0.622 nan 8.360 nan 0.000 0.466 121 N N -0.307 118.376 118.700 -0.029 0.000 2.236 121 N HA 0.129 4.868 4.740 -0.002 0.000 0.196 121 N C -0.400 175.080 175.510 -0.050 0.000 1.114 121 N CA -0.077 52.959 53.050 -0.024 0.000 0.859 121 N CB 0.551 39.060 38.487 0.037 0.000 0.982 121 N HN -0.041 nan 8.380 nan 0.000 0.493 122 L N 1.929 123.118 121.223 -0.057 0.000 2.334 122 L HA 0.403 4.742 4.340 -0.002 0.000 0.277 122 L C -1.998 174.818 176.870 -0.089 0.000 1.075 122 L CA -1.960 52.847 54.840 -0.055 0.000 0.804 122 L CB 0.892 42.934 42.059 -0.028 0.000 1.174 122 L HN -0.096 nan 8.230 nan 0.000 0.438 123 P HA 0.023 nan 4.420 nan 0.000 0.274 123 P C -0.965 176.358 177.300 0.038 0.000 1.291 123 P CA -0.122 62.927 63.100 -0.084 0.000 0.815 123 P CB -0.001 31.714 31.700 0.025 0.000 0.897 124 Y N 2.047 122.344 120.300 -0.005 0.000 2.981 124 Y HA -0.189 4.360 4.550 -0.002 0.000 0.204 124 Y C -1.361 174.614 175.900 0.126 0.000 1.265 124 Y CA -0.240 57.889 58.100 0.049 0.000 0.941 124 Y CB -2.314 36.141 38.460 -0.008 0.000 1.254 124 Y HN 0.428 nan 8.280 nan 0.000 0.469 125 P HA 0.210 nan 4.420 nan 0.000 0.271 125 P C -0.229 177.070 177.300 -0.001 0.000 1.218 125 P CA -0.357 62.783 63.100 0.066 0.000 0.780 125 P CB 1.629 33.337 31.700 0.014 0.000 0.901 126 L N 4.430 125.573 121.223 -0.133 0.000 2.257 126 L HA 0.273 4.612 4.340 -0.002 0.000 0.290 126 L C -0.654 176.072 176.870 -0.240 0.000 1.044 126 L CA -0.517 54.122 54.840 -0.334 0.000 0.810 126 L CB 1.006 42.801 42.059 -0.441 0.000 1.193 126 L HN 0.062 nan 8.230 nan 0.000 0.425 127 V N 6.130 125.933 119.914 -0.186 0.000 2.432 127 V HA 0.392 4.511 4.120 -0.002 0.000 0.275 127 V C -0.143 175.879 176.094 -0.119 0.000 1.043 127 V CA -0.625 61.599 62.300 -0.127 0.000 0.925 127 V CB 1.558 33.360 31.823 -0.034 0.000 0.985 127 V HN 0.499 nan 8.190 nan 0.000 0.466 128 V N 5.786 125.617 119.914 -0.139 0.000 2.334 128 V HA 0.282 4.401 4.120 -0.002 0.000 0.281 128 V C -0.763 175.407 176.094 0.127 0.000 1.016 128 V CA -0.692 61.583 62.300 -0.042 0.000 0.832 128 V CB 1.191 32.955 31.823 -0.099 0.000 0.999 128 V HN 0.761 nan 8.190 nan 0.000 0.439 129 Y N 7.623 127.937 120.300 0.023 0.000 2.434 129 Y HA 0.632 5.181 4.550 -0.002 0.000 0.341 129 Y C 0.017 175.958 175.900 0.068 0.000 0.965 129 Y CA -1.773 56.365 58.100 0.065 0.000 1.205 129 Y CB 0.857 39.366 38.460 0.081 0.000 1.121 129 Y HN 0.668 nan 8.280 nan 0.000 0.507 130 I N 2.583 122.998 120.570 -0.258 0.000 2.385 130 I HA 0.683 4.852 4.170 -0.002 0.000 0.294 130 I C -0.423 175.367 176.117 -0.544 0.000 0.988 130 I CA -0.448 60.652 61.300 -0.334 0.000 1.265 130 I CB 1.626 39.549 38.000 -0.127 0.000 1.388 130 I HN 0.390 nan 8.210 nan 0.000 0.480 131 S N 3.348 118.746 115.700 -0.502 0.000 2.578 131 S HA 0.274 4.743 4.470 -0.002 0.000 0.301 131 S C -0.727 173.697 174.600 -0.292 0.000 1.091 131 S CA -0.517 57.431 58.200 -0.419 0.000 1.032 131 S CB 1.523 64.454 63.200 -0.448 0.000 1.064 131 S HN 0.757 nan 8.310 nan 0.000 0.508 132 D N 1.771 122.040 120.400 -0.219 0.000 2.325 132 D HA 0.285 4.924 4.640 -0.002 0.000 0.251 132 D C -1.723 174.445 176.300 -0.219 0.000 1.196 132 D CA -2.084 51.813 54.000 -0.172 0.000 0.866 132 D CB 1.257 41.991 40.800 -0.110 0.000 1.101 132 D HN 0.046 nan 8.370 nan 0.000 0.476 133 P HA -0.159 nan 4.420 nan 0.000 0.220 133 P C 0.910 178.092 177.300 -0.196 0.000 1.144 133 P CA 0.831 63.724 63.100 -0.345 0.000 0.800 133 P CB 0.334 31.893 31.700 -0.234 0.000 0.772 134 E N -0.453 119.687 120.200 -0.100 0.000 2.265 134 E HA -0.164 4.185 4.350 -0.002 0.000 0.196 134 E C 1.663 178.229 176.600 -0.057 0.000 0.996 134 E CA 0.644 57.019 56.400 -0.041 0.000 0.832 134 E CB -1.043 28.640 29.700 -0.029 0.000 0.756 134 E HN 0.124 nan 8.360 nan 0.000 0.491 135 I N -0.050 120.459 120.570 -0.102 0.000 2.761 135 I HA -0.002 4.167 4.170 -0.002 0.000 0.261 135 I C 0.189 176.232 176.117 -0.123 0.000 1.198 135 I CA 0.525 61.774 61.300 -0.086 0.000 1.482 135 I CB 0.223 38.186 38.000 -0.062 0.000 1.100 135 I HN 0.034 nan 8.210 nan 0.000 0.445 136 L N 1.400 122.496 121.223 -0.211 0.000 2.328 136 L HA 0.212 4.551 4.340 -0.002 0.000 0.280 136 L C 1.004 177.832 176.870 -0.070 0.000 1.111 136 L CA 0.005 54.630 54.840 -0.358 0.000 0.909 136 L CB 0.022 41.634 42.059 -0.745 0.000 1.277 136 L HN 0.070 nan 8.230 nan 0.000 0.433 137 K N 1.947 122.333 120.400 -0.023 0.000 2.367 137 K HA 0.148 4.467 4.320 -0.002 0.000 0.198 137 K C 0.230 176.904 176.600 0.123 0.000 1.132 137 K CA 0.228 56.562 56.287 0.078 0.000 0.941 137 K CB 0.591 33.113 32.500 0.036 0.000 1.052 137 K HN 0.410 nan 8.250 nan 0.000 0.507 138 K N -0.046 120.411 120.400 0.094 0.000 2.400 138 K HA 0.349 4.668 4.320 -0.002 0.000 0.246 138 K C -2.708 173.969 176.600 0.129 0.000 0.995 138 K CA -2.009 54.326 56.287 0.081 0.000 0.840 138 K CB 1.996 34.517 32.500 0.035 0.000 1.293 138 K HN -0.356 nan 8.250 nan 0.000 0.445 139 P HA -0.213 nan 4.420 nan 0.000 0.216 139 P C 0.418 177.824 177.300 0.178 0.000 1.154 139 P CA 1.764 64.842 63.100 -0.037 0.000 0.865 139 P CB -0.072 31.540 31.700 -0.146 0.000 0.789 140 N N -1.107 117.663 118.700 0.116 0.000 2.205 140 N HA -0.151 4.588 4.740 -0.002 0.000 0.186 140 N C 1.132 176.750 175.510 0.181 0.000 1.015 140 N CA 0.799 53.927 53.050 0.130 0.000 0.862 140 N CB -0.366 38.161 38.487 0.066 0.000 0.986 140 N HN 0.203 nan 8.380 nan 0.000 0.429 141 D N 0.247 120.735 120.400 0.145 0.000 2.144 141 D HA -0.134 4.504 4.640 -0.002 0.000 0.200 141 D C 1.473 177.864 176.300 0.152 0.000 0.978 141 D CA 1.076 55.142 54.000 0.110 0.000 0.833 141 D CB -0.367 40.398 40.800 -0.058 0.000 0.961 141 D HN 0.413 nan 8.370 nan 0.000 0.470 142 Y N 0.515 120.950 120.300 0.224 0.000 2.224 142 Y HA -0.174 4.376 4.550 0.000 0.000 0.289 142 Y C 2.790 178.877 175.900 0.312 0.000 1.146 142 Y CA 0.645 58.934 58.100 0.315 0.000 1.182 142 Y CB -0.655 38.006 38.460 0.336 0.000 0.983 142 Y HN 0.079 nan 8.280 nan 0.000 0.524 143 c N -0.265 118.581 118.600 0.410 0.000 2.446 143 c HA -0.202 4.367 4.570 -0.002 0.000 0.277 143 c C 2.719 177.036 174.090 0.379 0.000 1.275 143 c CA 0.589 57.124 56.329 0.344 0.000 1.727 143 c CB -1.599 41.068 42.510 0.262 0.000 2.010 143 c HN 0.621 nan 8.230 nan 0.000 0.486 144 F N 1.482 121.560 119.950 0.214 0.000 2.063 144 F HA -0.156 4.369 4.527 -0.003 0.000 0.298 144 F C 2.091 178.079 175.800 0.314 0.000 1.109 144 F CA 2.478 60.609 58.000 0.217 0.000 1.212 144 F CB -0.889 38.187 39.000 0.125 0.000 0.973 144 F HN 0.113 nan 8.300 nan 0.000 0.480 145 V N 1.033 121.030 119.914 0.138 0.000 2.427 145 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 145 V C 2.628 178.894 176.094 0.286 0.000 1.051 145 V CA 1.868 64.230 62.300 0.103 0.000 1.048 145 V CB -0.614 31.325 31.823 0.193 0.000 0.666 145 V HN 0.264 nan 8.190 nan 0.000 0.456 146 R N -1.042 119.635 120.500 0.296 0.000 2.090 146 R HA -0.050 4.289 4.340 -0.002 0.000 0.228 146 R C 2.135 178.531 176.300 0.160 0.000 1.110 146 R CA 1.279 57.497 56.100 0.197 0.000 0.973 146 R CB -0.906 29.473 30.300 0.131 0.000 0.869 146 R HN 0.507 nan 8.270 nan 0.000 0.440 147 F N 0.397 120.400 119.950 0.089 0.000 2.186 147 F HA -0.167 4.359 4.527 -0.003 0.000 0.299 147 F C 2.117 177.915 175.800 -0.003 0.000 1.090 147 F CA 1.061 59.088 58.000 0.046 0.000 1.307 147 F CB -0.303 38.747 39.000 0.082 0.000 1.019 147 F HN -0.096 nan 8.300 nan 0.000 0.489 148 F N 0.355 120.304 119.950 -0.002 0.000 2.126 148 F HA -0.194 4.334 4.527 0.002 0.000 0.299 148 F C 2.362 177.995 175.800 -0.279 0.000 1.096 148 F CA 1.446 59.340 58.000 -0.176 0.000 1.255 148 F CB -0.688 38.101 39.000 -0.352 0.000 0.997 148 F HN -0.028 nan 8.300 nan 0.000 0.479 149 A N -0.077 122.738 122.820 -0.007 0.000 1.933 149 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 149 A C 2.059 179.517 177.584 -0.210 0.000 1.175 149 A CA 1.720 53.701 52.037 -0.093 0.000 0.628 149 A CB -1.170 17.922 19.000 0.153 0.000 0.814 149 A HN 0.466 nan 8.150 nan 0.000 0.444 150 L N -0.958 120.105 121.223 -0.266 0.000 2.083 150 L HA -0.093 4.246 4.340 -0.002 0.000 0.209 150 L C 2.050 178.692 176.870 -0.381 0.000 1.083 150 L CA 1.579 56.206 54.840 -0.354 0.000 0.752 150 L CB -0.532 41.199 42.059 -0.547 0.000 0.899 150 L HN 0.245 nan 8.230 nan 0.000 0.433 151 L N -0.599 120.358 121.223 -0.444 0.000 2.141 151 L HA -0.137 4.202 4.340 -0.002 0.000 0.209 151 L C 2.403 179.010 176.870 -0.438 0.000 1.094 151 L CA 1.582 56.164 54.840 -0.430 0.000 0.763 151 L CB -0.776 40.999 42.059 -0.473 0.000 0.908 151 L HN 0.272 nan 8.230 nan 0.000 0.437 152 I N -0.939 119.347 120.570 -0.474 0.000 2.202 152 I HA -0.289 3.880 4.170 -0.002 0.000 0.242 152 I C 2.333 178.303 176.117 -0.245 0.000 1.091 152 I CA 1.312 62.394 61.300 -0.363 0.000 1.368 152 I CB -0.355 37.442 38.000 -0.337 0.000 1.058 152 I HN 0.282 nan 8.210 nan 0.000 0.410 153 D N 1.100 121.370 120.400 -0.216 0.000 2.106 153 D HA -0.225 4.414 4.640 -0.002 0.000 0.191 153 D C 2.160 178.357 176.300 -0.171 0.000 0.997 153 D CA 1.565 55.466 54.000 -0.164 0.000 0.834 153 D CB -0.100 40.609 40.800 -0.151 0.000 0.956 153 D HN 0.146 nan 8.370 nan 0.000 0.448 154 L N 1.168 122.270 121.223 -0.202 0.000 1.990 154 L HA -0.188 4.151 4.340 -0.002 0.000 0.213 154 L C 2.553 179.307 176.870 -0.192 0.000 1.072 154 L CA 1.997 56.726 54.840 -0.186 0.000 0.755 154 L CB -0.820 41.120 42.059 -0.198 0.000 0.889 154 L HN -0.073 nan 8.230 nan 0.000 0.432 155 R N -0.526 119.832 120.500 -0.237 0.000 2.075 155 R HA -0.052 4.287 4.340 -0.002 0.000 0.232 155 R C 2.033 178.193 176.300 -0.233 0.000 1.126 155 R CA 1.871 57.815 56.100 -0.260 0.000 0.963 155 R CB -0.596 29.496 30.300 -0.346 0.000 0.858 155 R HN 0.519 nan 8.270 nan 0.000 0.435 156 L N -0.757 120.342 121.223 -0.206 0.000 2.529 156 L HA 0.300 4.639 4.340 -0.002 0.000 0.223 156 L C 0.875 177.661 176.870 -0.139 0.000 1.113 156 L CA 0.356 55.089 54.840 -0.179 0.000 0.861 156 L CB -0.077 41.903 42.059 -0.132 0.000 1.012 156 L HN 0.566 nan 8.230 nan 0.000 0.461 157 G N 1.230 109.951 108.800 -0.132 0.000 2.295 157 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.287 157 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.287 157 G C 0.051 174.902 174.900 -0.081 0.000 1.055 157 G CA 0.355 45.390 45.100 -0.107 0.000 0.922 157 G HN 0.561 nan 8.290 nan 0.000 0.503 158 A N -0.783 121.995 122.820 -0.071 0.000 2.549 158 A HA 0.859 5.178 4.320 -0.002 0.000 0.297 158 A C 0.192 177.751 177.584 -0.042 0.000 1.061 158 A CA 0.218 52.232 52.037 -0.038 0.000 0.690 158 A CB 1.106 20.084 19.000 -0.037 0.000 1.287 158 A HN 0.856 nan 8.150 nan 0.000 0.402 159 T N 2.484 117.030 114.554 -0.014 0.000 2.902 159 T HA 0.412 4.761 4.350 -0.002 0.000 0.301 159 T C 0.114 174.755 174.700 -0.098 0.000 1.012 159 T CA 0.890 62.965 62.100 -0.042 0.000 1.151 159 T CB -0.019 68.843 68.868 -0.010 0.000 0.946 159 T HN 0.598 nan 8.240 nan 0.000 0.542 160 T N 4.820 119.327 114.554 -0.078 0.000 2.841 160 T HA 0.443 4.792 4.350 -0.002 0.000 0.285 160 T C -0.315 174.364 174.700 -0.036 0.000 0.991 160 T CA -0.696 61.371 62.100 -0.055 0.000 0.966 160 T CB 0.725 69.565 68.868 -0.047 0.000 0.962 160 T HN 0.303 nan 8.240 nan 0.000 0.438 161 I N 5.201 125.755 120.570 -0.026 0.000 2.312 161 I HA 0.338 4.506 4.170 -0.002 0.000 0.290 161 I C -2.378 173.762 176.117 0.038 0.000 1.008 161 I CA -3.530 57.755 61.300 -0.026 0.000 1.226 161 I CB 0.847 38.810 38.000 -0.062 0.000 1.371 161 I HN 0.266 nan 8.210 nan 0.000 0.468 162 P HA 0.316 nan 4.420 nan 0.000 0.271 162 P C -0.707 176.654 177.300 0.100 0.000 1.220 162 P CA -0.109 63.064 63.100 0.121 0.000 0.768 162 P CB 0.981 32.672 31.700 -0.015 0.000 0.848 163 A N 3.602 126.481 122.820 0.099 0.000 2.539 163 A HA 0.705 5.024 4.320 -0.002 0.000 0.296 163 A C -1.257 176.259 177.584 -0.114 0.000 1.073 163 A CA -0.745 51.293 52.037 0.000 0.000 0.700 163 A CB 1.100 20.071 19.000 -0.049 0.000 1.296 163 A HN 0.416 nan 8.150 nan 0.000 0.405 164 L N 1.972 123.086 121.223 -0.182 0.000 2.309 164 L HA 0.469 4.807 4.340 -0.002 0.000 0.282 164 L C 0.441 177.243 176.870 -0.114 0.000 1.036 164 L CA -0.517 54.178 54.840 -0.243 0.000 0.806 164 L CB 1.592 43.519 42.059 -0.220 0.000 1.220 164 L HN 0.905 nan 8.230 nan 0.000 0.429 165 N N 1.779 120.404 118.700 -0.125 0.000 2.525 165 N HA 0.289 5.028 4.740 -0.002 0.000 0.288 165 N C -0.523 174.956 175.510 -0.053 0.000 1.242 165 N CA -0.571 52.440 53.050 -0.066 0.000 0.905 165 N CB 1.186 39.626 38.487 -0.078 0.000 1.258 165 N HN 0.541 nan 8.380 nan 0.000 0.551 166 K N -0.317 120.066 120.400 -0.028 0.000 3.230 166 K HA -0.134 4.185 4.320 -0.002 0.000 0.285 166 K C 1.049 177.645 176.600 -0.007 0.000 1.196 166 K CA 0.639 56.912 56.287 -0.022 0.000 0.838 166 K CB -2.279 30.201 32.500 -0.034 0.000 1.262 166 K HN 0.490 nan 8.250 nan 0.000 0.492 167 V N -1.127 118.794 119.914 0.012 0.000 3.078 167 V HA -0.189 3.930 4.120 -0.002 0.000 0.265 167 V C 2.058 178.162 176.094 0.016 0.000 1.122 167 V CA 1.866 64.188 62.300 0.036 0.000 1.141 167 V CB -0.332 31.541 31.823 0.082 0.000 0.735 167 V HN 0.391 nan 8.190 nan 0.000 0.498 168 D N 0.968 121.367 120.400 -0.003 0.000 2.263 168 D HA -0.189 4.450 4.640 -0.002 0.000 0.208 168 D C 1.822 178.118 176.300 -0.007 0.000 0.971 168 D CA 1.200 55.192 54.000 -0.013 0.000 0.867 168 D CB -0.194 40.590 40.800 -0.027 0.000 0.929 168 D HN 0.554 nan 8.370 nan 0.000 0.492 169 L N -0.072 121.150 121.223 -0.000 0.000 2.558 169 L HA 0.185 4.524 4.340 -0.002 0.000 0.225 169 L C 0.968 177.845 176.870 0.012 0.000 1.128 169 L CA -0.013 54.829 54.840 0.003 0.000 0.868 169 L CB -0.020 42.040 42.059 0.002 0.000 1.006 169 L HN -0.068 nan 8.230 nan 0.000 0.454 170 L N -0.169 121.065 121.223 0.019 0.000 2.334 170 L HA 0.266 4.604 4.340 -0.002 0.000 0.277 170 L C 0.854 177.725 176.870 0.003 0.000 1.075 170 L CA -0.414 54.441 54.840 0.026 0.000 0.804 170 L CB 1.617 43.711 42.059 0.058 0.000 1.174 170 L HN 0.096 nan 8.230 nan 0.000 0.438 171 S N 0.433 116.129 115.700 -0.006 0.000 2.600 171 S HA 0.053 4.522 4.470 -0.002 0.000 0.265 171 S C 0.784 175.366 174.600 -0.031 0.000 1.325 171 S CA -0.449 57.740 58.200 -0.019 0.000 1.002 171 S CB 1.370 64.558 63.200 -0.021 0.000 0.921 171 S HN 0.664 nan 8.310 nan 0.000 0.554 172 E N 0.849 121.028 120.200 -0.035 0.000 2.150 172 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 172 E C 2.003 178.567 176.600 -0.060 0.000 0.985 172 E CA 1.761 58.133 56.400 -0.046 0.000 0.814 172 E CB -0.331 29.345 29.700 -0.040 0.000 0.752 172 E HN 0.917 nan 8.360 nan 0.000 0.466 173 E N 0.090 120.257 120.200 -0.054 0.000 2.072 173 E HA -0.207 4.142 4.350 -0.002 0.000 0.191 173 E C 1.876 178.419 176.600 -0.094 0.000 0.985 173 E CA 1.400 57.763 56.400 -0.062 0.000 0.801 173 E CB -0.321 29.352 29.700 -0.045 0.000 0.750 173 E HN 0.275 nan 8.360 nan 0.000 0.452 174 E N 1.138 121.278 120.200 -0.100 0.000 2.051 174 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 174 E C 2.077 178.537 176.600 -0.234 0.000 0.991 174 E CA 1.236 57.526 56.400 -0.184 0.000 0.799 174 E CB -0.005 29.634 29.700 -0.103 0.000 0.748 174 E HN 0.228 nan 8.360 nan 0.000 0.449 175 K N 0.539 120.880 120.400 -0.099 0.000 2.063 175 K HA -0.224 4.095 4.320 -0.002 0.000 0.208 175 K C 2.161 178.690 176.600 -0.118 0.000 1.048 175 K CA 1.377 57.620 56.287 -0.073 0.000 0.928 175 K CB -0.048 32.397 32.500 -0.092 0.000 0.713 175 K HN -0.037 nan 8.250 nan 0.000 0.442 176 E N 1.070 121.196 120.200 -0.124 0.000 2.107 176 E HA -0.138 4.210 4.350 -0.002 0.000 0.191 176 E C 1.910 178.436 176.600 -0.123 0.000 0.982 176 E CA 1.074 57.398 56.400 -0.125 0.000 0.809 176 E CB 0.029 29.663 29.700 -0.110 0.000 0.756 176 E HN 0.153 nan 8.360 nan 0.000 0.459 177 R N -0.677 119.747 120.500 -0.126 0.000 2.073 177 R HA -0.183 4.156 4.340 -0.002 0.000 0.234 177 R C 2.097 178.421 176.300 0.040 0.000 1.134 177 R CA 1.729 57.776 56.100 -0.088 0.000 0.952 177 R CB -0.377 29.876 30.300 -0.078 0.000 0.850 177 R HN 0.318 nan 8.270 nan 0.000 0.433 178 H N 0.075 119.249 119.070 0.174 0.000 2.387 178 H HA -0.121 4.433 4.556 -0.003 0.000 0.299 178 H C 2.114 177.616 175.328 0.290 0.000 1.099 178 H CA 1.729 57.983 56.048 0.343 0.000 1.315 178 H CB -0.300 29.632 29.762 0.284 0.000 1.380 178 H HN 0.271 nan 8.280 nan 0.000 0.513 179 R N 1.156 121.771 120.500 0.190 0.000 2.096 179 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 179 R C 2.358 178.674 176.300 0.026 0.000 1.127 179 R CA 1.314 57.483 56.100 0.116 0.000 0.968 179 R CB 0.053 30.286 30.300 -0.112 0.000 0.861 179 R HN 0.171 nan 8.270 nan 0.000 0.440 180 K N -0.515 119.787 120.400 -0.164 0.000 2.032 180 K HA -0.208 4.111 4.320 -0.002 0.000 0.209 180 K C 1.452 177.805 176.600 -0.411 0.000 1.048 180 K CA 1.757 57.771 56.287 -0.455 0.000 0.927 180 K CB -0.108 31.978 32.500 -0.691 0.000 0.712 180 K HN 0.242 nan 8.250 nan 0.000 0.441 181 Y N -1.388 118.825 120.300 -0.145 0.000 2.436 181 Y HA 0.014 4.563 4.550 -0.002 0.000 0.288 181 Y C 1.854 177.750 175.900 -0.007 0.000 1.112 181 Y CA 0.185 58.130 58.100 -0.258 0.000 1.220 181 Y CB -0.270 37.543 38.460 -1.078 0.000 1.073 181 Y HN 0.061 nan 8.280 nan 0.000 0.552 182 F N 1.517 121.600 119.950 0.221 0.000 2.293 182 F HA -0.053 4.475 4.527 0.002 0.000 0.297 182 F C 2.039 177.999 175.800 0.266 0.000 1.089 182 F CA 1.617 59.878 58.000 0.436 0.000 1.377 182 F CB -0.029 39.293 39.000 0.535 0.000 1.051 182 F HN 0.249 nan 8.300 nan 0.000 0.511 183 E N -1.525 118.764 120.200 0.148 0.000 2.244 183 E HA -0.014 4.334 4.350 -0.002 0.000 0.196 183 E C 0.156 176.763 176.600 0.013 0.000 0.939 183 E CA 0.208 56.607 56.400 -0.002 0.000 0.884 183 E CB -0.469 29.306 29.700 0.125 0.000 0.850 183 E HN 0.132 nan 8.360 nan 0.000 0.481 184 D N 1.230 121.663 120.400 0.055 0.000 2.453 184 D HA 0.079 4.718 4.640 -0.002 0.000 0.223 184 D C 0.809 177.193 176.300 0.140 0.000 1.183 184 D CA -0.310 53.733 54.000 0.071 0.000 0.933 184 D CB 0.586 41.404 40.800 0.029 0.000 1.038 184 D HN 0.073 nan 8.370 nan 0.000 0.513 185 I N 2.464 123.093 120.570 0.098 0.000 2.353 185 I HA -0.161 4.008 4.170 -0.002 0.000 0.248 185 I C 1.487 177.681 176.117 0.129 0.000 1.119 185 I CA 0.682 62.049 61.300 0.112 0.000 1.417 185 I CB -0.529 37.509 38.000 0.064 0.000 1.078 185 I HN 0.333 nan 8.210 nan 0.000 0.421 186 D N 0.112 120.581 120.400 0.116 0.000 2.123 186 D HA -0.258 4.381 4.640 -0.002 0.000 0.196 186 D C 2.106 178.493 176.300 0.145 0.000 0.992 186 D CA 1.310 55.377 54.000 0.113 0.000 0.833 186 D CB -0.377 40.480 40.800 0.096 0.000 0.954 186 D HN 0.372 nan 8.370 nan 0.000 0.455 187 Y N 0.919 121.255 120.300 0.059 0.000 2.200 187 Y HA -0.080 4.468 4.550 -0.002 0.000 0.290 187 Y C 2.204 178.171 175.900 0.113 0.000 1.137 187 Y CA 1.064 59.201 58.100 0.062 0.000 1.163 187 Y CB -0.243 38.228 38.460 0.019 0.000 0.988 187 Y HN -0.054 nan 8.280 nan 0.000 0.518 188 L N -0.693 120.714 121.223 0.306 0.000 2.017 188 L HA -0.246 4.093 4.340 -0.002 0.000 0.208 188 L C 2.107 179.071 176.870 0.157 0.000 1.073 188 L CA 2.253 57.260 54.840 0.278 0.000 0.745 188 L CB -0.762 41.470 42.059 0.288 0.000 0.894 188 L HN 0.293 nan 8.230 nan 0.000 0.432 189 T N 0.183 114.824 114.554 0.145 0.000 2.665 189 T HA -0.225 4.124 4.350 -0.002 0.000 0.268 189 T C 1.902 176.707 174.700 0.176 0.000 1.035 189 T CA 1.443 63.641 62.100 0.164 0.000 1.151 189 T CB -0.395 68.547 68.868 0.124 0.000 0.862 189 T HN 0.555 nan 8.240 nan 0.000 0.438 190 A N 1.861 124.715 122.820 0.057 0.000 1.883 190 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 190 A C 2.265 179.810 177.584 -0.066 0.000 1.186 190 A CA 2.213 54.236 52.037 -0.023 0.000 0.624 190 A CB -0.594 18.329 19.000 -0.129 0.000 0.822 190 A HN 0.361 nan 8.150 nan 0.000 0.444 191 R N 0.163 120.593 120.500 -0.115 0.000 2.096 191 R HA 0.006 4.345 4.340 -0.002 0.000 0.235 191 R C 1.818 178.125 176.300 0.011 0.000 1.127 191 R CA 1.656 57.719 56.100 -0.061 0.000 0.968 191 R CB -0.902 29.404 30.300 0.011 0.000 0.861 191 R HN 0.519 nan 8.270 nan 0.000 0.440 192 L N 0.833 122.100 121.223 0.073 0.000 2.093 192 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 192 L C 2.551 179.451 176.870 0.050 0.000 1.085 192 L CA 1.798 56.702 54.840 0.106 0.000 0.755 192 L CB -0.651 41.527 42.059 0.198 0.000 0.904 192 L HN 0.299 nan 8.230 nan 0.000 0.435 193 K N 1.170 121.566 120.400 -0.007 0.000 2.152 193 K HA -0.194 4.125 4.320 -0.002 0.000 0.206 193 K C 1.935 178.399 176.600 -0.226 0.000 1.048 193 K CA 1.424 57.496 56.287 -0.357 0.000 0.933 193 K CB -0.166 32.088 32.500 -0.410 0.000 0.721 193 K HN 0.337 nan 8.250 nan 0.000 0.447 194 L N 0.977 122.133 121.223 -0.113 0.000 2.376 194 L HA -0.036 4.303 4.340 -0.002 0.000 0.219 194 L C 0.767 177.602 176.870 -0.059 0.000 1.133 194 L CA 0.143 54.935 54.840 -0.080 0.000 0.816 194 L CB -0.278 41.751 42.059 -0.050 0.000 0.933 194 L HN 0.227 nan 8.230 nan 0.000 0.449 195 D N 1.052 121.424 120.400 -0.047 0.000 2.339 195 D HA 0.097 4.736 4.640 -0.002 0.000 0.241 195 D C -1.603 174.677 176.300 -0.033 0.000 1.183 195 D CA -2.193 51.792 54.000 -0.025 0.000 0.859 195 D CB 1.447 42.246 40.800 -0.001 0.000 1.067 195 D HN -0.040 nan 8.370 nan 0.000 0.484 196 P HA 0.007 nan 4.420 nan 0.000 0.249 196 P C 0.280 177.570 177.300 -0.016 0.000 1.229 196 P CA -0.040 63.040 63.100 -0.032 0.000 0.788 196 P CB 0.046 31.729 31.700 -0.029 0.000 1.072 197 S N -0.462 115.233 115.700 -0.008 0.000 2.608 197 S HA 0.173 4.642 4.470 -0.002 0.000 0.261 197 S C 1.556 176.159 174.600 0.005 0.000 1.314 197 S CA -0.516 57.683 58.200 -0.002 0.000 0.992 197 S CB 0.326 63.526 63.200 -0.001 0.000 0.935 197 S HN -0.225 nan 8.310 nan 0.000 0.564 198 M N 0.611 120.214 119.600 0.005 0.000 2.080 198 M HA -0.140 4.339 4.480 -0.002 0.000 0.260 198 M C 2.375 178.683 176.300 0.013 0.000 1.068 198 M CA 1.793 57.098 55.300 0.008 0.000 1.109 198 M CB -1.954 30.648 32.600 0.003 0.000 1.342 198 M HN 0.898 nan 8.290 nan 0.000 0.405 199 Q N -0.239 119.567 119.800 0.008 0.000 2.084 199 Q HA -0.094 4.245 4.340 -0.002 0.000 0.202 199 Q C 2.137 178.154 176.000 0.028 0.000 0.978 199 Q CA 1.765 57.574 55.803 0.010 0.000 0.844 199 Q CB -0.312 28.426 28.738 0.000 0.000 0.898 199 Q HN 0.640 nan 8.270 nan 0.000 0.426 200 G N 0.329 109.147 108.800 0.030 0.000 2.418 200 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 200 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 200 G C 1.203 176.155 174.900 0.087 0.000 1.158 200 G CA 0.606 45.735 45.100 0.049 0.000 0.771 200 G HN 0.208 nan 8.290 nan 0.000 0.545 201 L N 0.190 121.454 121.223 0.069 0.000 2.012 201 L HA -0.014 4.324 4.340 -0.002 0.000 0.210 201 L C 2.858 179.807 176.870 0.131 0.000 1.073 201 L CA 1.941 56.847 54.840 0.110 0.000 0.748 201 L CB -0.971 41.126 42.059 0.063 0.000 0.891 201 L HN 0.323 nan 8.230 nan 0.000 0.431 202 M N -1.166 118.473 119.600 0.065 0.000 2.080 202 M HA -0.223 4.256 4.480 -0.002 0.000 0.260 202 M C 2.233 178.544 176.300 0.018 0.000 1.068 202 M CA 2.117 57.432 55.300 0.026 0.000 1.109 202 M CB -0.124 32.474 32.600 -0.002 0.000 1.342 202 M HN 0.210 nan 8.290 nan 0.000 0.405 203 A N -0.606 122.243 122.820 0.048 0.000 1.908 203 A HA -0.259 4.059 4.320 -0.002 0.000 0.218 203 A C 2.014 179.649 177.584 0.086 0.000 1.181 203 A CA 1.895 53.967 52.037 0.059 0.000 0.627 203 A CB -1.461 17.594 19.000 0.092 0.000 0.818 203 A HN 0.792 nan 8.150 nan 0.000 0.445 204 Y N 0.707 121.020 120.300 0.020 0.000 2.128 204 Y HA -0.233 4.316 4.550 -0.002 0.000 0.284 204 Y C 2.265 178.182 175.900 0.029 0.000 1.154 204 Y CA 2.354 60.471 58.100 0.028 0.000 1.149 204 Y CB -0.179 38.292 38.460 0.017 0.000 0.976 204 Y HN 0.255 nan 8.280 nan 0.000 0.505 205 K N -0.417 119.896 120.400 -0.144 0.000 2.057 205 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 205 K C 2.039 178.546 176.600 -0.155 0.000 1.049 205 K CA 1.813 57.978 56.287 -0.202 0.000 0.931 205 K CB -0.174 32.299 32.500 -0.045 0.000 0.714 205 K HN 0.403 nan 8.250 nan 0.000 0.440 206 M N 0.051 119.581 119.600 -0.117 0.000 2.156 206 M HA -0.142 4.337 4.480 -0.002 0.000 0.264 206 M C 2.321 178.669 176.300 0.079 0.000 1.067 206 M CA 1.121 56.355 55.300 -0.110 0.000 1.131 206 M CB -0.647 31.700 32.600 -0.423 0.000 1.368 206 M HN 0.203 nan 8.290 nan 0.000 0.416 207 c N 0.923 119.542 118.600 0.032 0.000 2.562 207 c HA -0.001 4.568 4.570 -0.002 0.000 0.266 207 c C 2.986 177.068 174.090 -0.013 0.000 1.382 207 c CA 1.046 57.426 56.329 0.086 0.000 1.742 207 c CB -1.209 41.370 42.510 0.115 0.000 1.812 207 c HN 0.663 nan 8.230 nan 0.000 0.559 208 S N -0.296 115.310 115.700 -0.157 0.000 2.404 208 S HA -0.060 4.409 4.470 -0.002 0.000 0.223 208 S C 1.861 176.418 174.600 -0.071 0.000 1.040 208 S CA 0.566 58.653 58.200 -0.187 0.000 0.957 208 S CB -0.556 62.380 63.200 -0.440 0.000 0.826 208 S HN 0.585 nan 8.310 nan 0.000 0.491 209 M N 0.790 120.373 119.600 -0.029 0.000 2.159 209 M HA -0.011 4.468 4.480 -0.002 0.000 0.263 209 M C 2.313 178.645 176.300 0.054 0.000 1.063 209 M CA 1.613 56.933 55.300 0.033 0.000 1.110 209 M CB -0.327 32.330 32.600 0.096 0.000 1.374 209 M HN 0.473 nan 8.290 nan 0.000 0.411 210 M N -0.054 119.607 119.600 0.102 0.000 2.159 210 M HA -0.188 4.291 4.480 -0.002 0.000 0.263 210 M C 1.954 178.253 176.300 -0.002 0.000 1.063 210 M CA 2.237 57.561 55.300 0.040 0.000 1.110 210 M CB -0.252 32.409 32.600 0.101 0.000 1.374 210 M HN 0.484 nan 8.290 nan 0.000 0.411 211 T N -2.591 111.969 114.554 0.010 0.000 2.915 211 T HA -0.103 4.246 4.350 -0.002 0.000 0.269 211 T C 1.288 175.983 174.700 -0.007 0.000 1.071 211 T CA 1.593 63.694 62.100 0.002 0.000 1.132 211 T CB -0.382 68.492 68.868 0.009 0.000 0.878 211 T HN 0.569 nan 8.240 nan 0.000 0.479 212 E N 0.157 120.351 120.200 -0.010 0.000 2.364 212 E HA 0.174 4.523 4.350 -0.002 0.000 0.196 212 E C 1.893 178.480 176.600 -0.021 0.000 0.990 212 E CA 0.073 56.465 56.400 -0.012 0.000 0.886 212 E CB 0.384 30.078 29.700 -0.009 0.000 0.866 212 E HN 0.326 nan 8.360 nan 0.000 0.493 213 V N 1.063 120.959 119.914 -0.030 0.000 3.354 213 V HA 0.127 4.245 4.120 -0.002 0.000 0.258 213 V C 0.520 176.578 176.094 -0.062 0.000 1.159 213 V CA 0.610 62.881 62.300 -0.049 0.000 1.125 213 V CB 0.397 32.180 31.823 -0.067 0.000 0.774 213 V HN 0.168 nan 8.190 nan 0.000 0.464 214 L N 0.816 122.006 121.223 -0.056 0.000 2.476 214 L HA 0.502 4.840 4.340 -0.002 0.000 0.269 214 L C -2.598 174.248 176.870 -0.039 0.000 0.965 214 L CA -1.653 53.151 54.840 -0.059 0.000 0.845 214 L CB 2.662 44.670 42.059 -0.085 0.000 1.259 214 L HN 0.055 nan 8.230 nan 0.000 0.403 215 P HA 0.123 nan 4.420 nan 0.000 0.276 215 P C -2.135 175.151 177.300 -0.022 0.000 1.264 215 P CA -0.648 62.439 63.100 -0.022 0.000 0.815 215 P CB -0.102 31.586 31.700 -0.020 0.000 1.121 216 P HA -0.143 nan 4.420 nan 0.000 0.211 216 P C -0.284 176.999 177.300 -0.028 0.000 1.181 216 P CA 1.147 64.239 63.100 -0.013 0.000 0.929 216 P CB -0.121 31.576 31.700 -0.004 0.000 0.789 217 V N -1.950 117.948 119.914 -0.027 0.000 3.424 217 V HA -0.173 3.946 4.120 -0.002 0.000 0.491 217 V C 0.102 176.170 176.094 -0.043 0.000 0.682 217 V CA 0.078 62.355 62.300 -0.039 0.000 2.038 217 V CB -0.363 31.424 31.823 -0.060 0.000 2.479 217 V HN 0.179 nan 8.190 nan 0.000 0.504 218 R N 3.590 124.069 120.500 -0.034 0.000 2.410 218 R HA 0.711 5.050 4.340 -0.002 0.000 0.288 218 R C -0.402 175.858 176.300 -0.067 0.000 1.051 218 R CA -0.565 55.517 56.100 -0.029 0.000 1.021 218 R CB 1.735 32.035 30.300 0.000 0.000 1.032 218 R HN 0.526 nan 8.270 nan 0.000 0.481 219 V N 4.224 124.082 119.914 -0.093 0.000 2.881 219 V HA 0.494 4.613 4.120 -0.002 0.000 0.316 219 V C 0.012 175.971 176.094 -0.225 0.000 1.070 219 V CA -0.854 61.339 62.300 -0.178 0.000 0.976 219 V CB 2.075 33.723 31.823 -0.290 0.000 1.038 219 V HN 0.539 nan 8.190 nan 0.000 0.446 220 L N 2.521 123.579 121.223 -0.276 0.000 2.362 220 L HA 0.576 4.915 4.340 -0.002 0.000 0.271 220 L C -1.650 174.961 176.870 -0.433 0.000 1.002 220 L CA -0.649 54.044 54.840 -0.245 0.000 0.818 220 L CB 2.069 44.072 42.059 -0.095 0.000 1.298 220 L HN 0.567 nan 8.230 nan 0.000 0.420 221 Y N 3.456 123.811 120.300 0.093 0.000 2.388 221 Y HA 0.563 5.111 4.550 -0.003 0.000 0.328 221 Y C -0.302 175.624 175.900 0.042 0.000 0.963 221 Y CA -0.467 57.671 58.100 0.063 0.000 1.240 221 Y CB 1.187 39.690 38.460 0.072 0.000 1.118 221 Y HN 0.268 nan 8.280 nan 0.000 0.484 222 L N 2.125 123.422 121.223 0.124 0.000 2.333 222 L HA 0.714 5.053 4.340 -0.002 0.000 0.269 222 L C -0.155 176.756 176.870 0.068 0.000 1.010 222 L CA -0.945 53.959 54.840 0.106 0.000 0.818 222 L CB 2.275 44.379 42.059 0.075 0.000 1.306 222 L HN 0.483 nan 8.230 nan 0.000 0.430 223 S N 0.403 116.128 115.700 0.041 0.000 2.756 223 S HA 0.507 4.976 4.470 -0.002 0.000 0.303 223 S C 0.514 175.106 174.600 -0.014 0.000 1.135 223 S CA -0.217 57.976 58.200 -0.013 0.000 1.066 223 S CB 1.646 64.808 63.200 -0.064 0.000 1.008 223 S HN 0.709 nan 8.310 nan 0.000 0.482 224 A N 4.645 127.500 122.820 0.059 0.000 2.172 224 A HA 0.081 4.400 4.320 -0.002 0.000 0.216 224 A C 1.908 179.519 177.584 0.045 0.000 1.154 224 A CA 1.182 53.298 52.037 0.131 0.000 0.701 224 A CB -0.230 18.805 19.000 0.057 0.000 0.789 224 A HN 0.653 nan 8.150 nan 0.000 0.465 225 K N -0.699 119.685 120.400 -0.027 0.000 2.099 225 K HA -0.001 4.318 4.320 -0.002 0.000 0.203 225 K C 2.050 178.593 176.600 -0.095 0.000 1.047 225 K CA 1.789 58.052 56.287 -0.040 0.000 0.963 225 K CB -0.294 32.187 32.500 -0.031 0.000 0.759 225 K HN 0.548 nan 8.250 nan 0.000 0.451 226 T N -2.524 111.939 114.554 -0.152 0.000 3.040 226 T HA 0.230 4.579 4.350 -0.002 0.000 0.250 226 T C 0.383 174.874 174.700 -0.348 0.000 1.058 226 T CA -0.224 61.766 62.100 -0.183 0.000 0.988 226 T CB 0.070 68.863 68.868 -0.126 0.000 0.993 226 T HN 0.219 nan 8.240 nan 0.000 0.519 227 R N 0.356 120.449 120.500 -0.678 0.000 3.892 227 R HA -0.134 4.205 4.340 -0.002 0.000 0.441 227 R C -0.048 175.722 176.300 -0.883 0.000 1.052 227 R CA 0.896 56.122 56.100 -1.457 0.000 1.190 227 R CB -2.231 27.480 30.300 -0.981 0.000 1.808 227 R HN 0.707 nan 8.270 nan 0.000 0.538 228 E N 0.777 120.729 120.200 -0.414 0.000 2.465 228 E HA 0.117 4.466 4.350 -0.002 0.000 0.260 228 E C 1.357 177.935 176.600 -0.036 0.000 0.980 228 E CA 1.354 57.659 56.400 -0.159 0.000 0.927 228 E CB 0.223 29.881 29.700 -0.070 0.000 0.934 228 E HN 0.374 nan 8.360 nan 0.000 0.459 229 G N 4.176 113.006 108.800 0.050 0.000 2.176 229 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.253 229 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.253 229 G C 0.505 175.538 174.900 0.222 0.000 0.979 229 G CA 0.253 45.439 45.100 0.144 0.000 0.641 229 G HN 0.564 nan 8.290 nan 0.000 0.530 230 F N 1.296 121.168 119.950 -0.130 0.000 2.134 230 F HA 0.072 4.598 4.527 -0.003 0.000 0.299 230 F C 2.550 178.313 175.800 -0.062 0.000 1.097 230 F CA 1.805 59.682 58.000 -0.205 0.000 1.264 230 F CB -0.696 37.925 39.000 -0.631 0.000 1.001 230 F HN 0.351 nan 8.300 nan 0.000 0.479 231 E N 0.178 120.484 120.200 0.177 0.000 2.077 231 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 231 E C 1.873 178.600 176.600 0.212 0.000 0.989 231 E CA 1.514 58.064 56.400 0.251 0.000 0.800 231 E CB -0.395 29.432 29.700 0.213 0.000 0.746 231 E HN 0.244 nan 8.360 nan 0.000 0.452 232 D N 0.102 120.598 120.400 0.161 0.000 2.104 232 D HA -0.152 4.487 4.640 -0.002 0.000 0.194 232 D C 1.889 178.257 176.300 0.113 0.000 0.994 232 D CA 0.681 54.759 54.000 0.130 0.000 0.830 232 D CB -0.334 40.534 40.800 0.113 0.000 0.959 232 D HN 0.075 nan 8.370 nan 0.000 0.452 233 L N 1.287 122.554 121.223 0.074 0.000 2.046 233 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 233 L C 2.022 178.985 176.870 0.155 0.000 1.077 233 L CA 1.811 56.646 54.840 -0.008 0.000 0.747 233 L CB -0.655 41.207 42.059 -0.329 0.000 0.896 233 L HN 0.012 nan 8.230 nan 0.000 0.432 234 E N -1.336 119.054 120.200 0.316 0.000 2.077 234 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 234 E C 1.832 178.618 176.600 0.309 0.000 0.989 234 E CA 1.744 58.393 56.400 0.414 0.000 0.800 234 E CB 0.004 29.983 29.700 0.465 0.000 0.746 234 E HN 0.594 nan 8.360 nan 0.000 0.452 235 T N 1.563 116.266 114.554 0.248 0.000 2.708 235 T HA -0.123 4.226 4.350 -0.002 0.000 0.266 235 T C 1.932 176.760 174.700 0.214 0.000 1.037 235 T CA 1.014 63.251 62.100 0.228 0.000 1.146 235 T CB -0.190 68.785 68.868 0.178 0.000 0.865 235 T HN 0.159 nan 8.240 nan 0.000 0.435 236 L N 0.744 122.061 121.223 0.156 0.000 2.083 236 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 236 L C 3.063 180.013 176.870 0.133 0.000 1.083 236 L CA 1.255 56.163 54.840 0.113 0.000 0.752 236 L CB -0.729 41.362 42.059 0.053 0.000 0.899 236 L HN 0.266 nan 8.230 nan 0.000 0.433 237 A N -0.735 122.184 122.820 0.164 0.000 1.898 237 A HA -0.279 4.040 4.320 -0.002 0.000 0.216 237 A C 2.178 179.876 177.584 0.190 0.000 1.181 237 A CA 1.460 53.599 52.037 0.171 0.000 0.620 237 A CB -0.819 18.328 19.000 0.246 0.000 0.819 237 A HN 0.461 nan 8.150 nan 0.000 0.442 238 Y N 0.843 121.197 120.300 0.090 0.000 2.242 238 Y HA -0.135 4.413 4.550 -0.002 0.000 0.291 238 Y C 2.177 178.155 175.900 0.130 0.000 1.137 238 Y CA 2.006 60.144 58.100 0.064 0.000 1.181 238 Y CB -0.264 38.223 38.460 0.046 0.000 0.989 238 Y HN 0.485 nan 8.280 nan 0.000 0.527 239 E N -1.373 118.853 120.200 0.044 0.000 2.072 239 E HA -0.269 4.080 4.350 -0.002 0.000 0.191 239 E C 1.946 178.511 176.600 -0.057 0.000 0.985 239 E CA 1.305 57.678 56.400 -0.045 0.000 0.801 239 E CB -0.336 29.395 29.700 0.052 0.000 0.750 239 E HN 0.625 nan 8.360 nan 0.000 0.452 240 H N -0.228 118.803 119.070 -0.065 0.000 2.353 240 H HA -0.202 4.354 4.556 -0.001 0.000 0.300 240 H C 1.895 177.149 175.328 -0.123 0.000 1.090 240 H CA 1.896 57.897 56.048 -0.077 0.000 1.327 240 H CB -0.285 29.456 29.762 -0.034 0.000 1.383 240 H HN 0.248 nan 8.280 nan 0.000 0.508 241 Y N 0.075 120.230 120.300 -0.242 0.000 2.114 241 Y HA -0.345 4.204 4.550 -0.002 0.000 0.282 241 Y C 2.606 178.244 175.900 -0.437 0.000 1.165 241 Y CA 1.940 59.834 58.100 -0.344 0.000 1.148 241 Y CB -0.703 37.581 38.460 -0.294 0.000 0.972 241 Y HN 0.375 nan 8.280 nan 0.000 0.504 242 C N -0.435 118.616 119.300 -0.414 0.000 2.446 242 C HA -0.162 4.297 4.460 -0.002 0.000 0.277 242 C C 2.617 177.379 174.990 -0.379 0.000 1.275 242 C CA 1.670 60.428 59.018 -0.434 0.000 1.727 242 C CB -1.343 26.153 27.740 -0.406 0.000 2.010 242 C HN 0.647 nan 8.230 nan 0.000 0.486 243 T N 0.013 114.359 114.554 -0.346 0.000 2.674 243 T HA -0.106 4.243 4.350 -0.002 0.000 0.265 243 T C 0.948 175.396 174.700 -0.421 0.000 1.039 243 T CA 0.854 62.768 62.100 -0.310 0.000 1.150 243 T CB -0.426 68.297 68.868 -0.242 0.000 0.864 243 T HN 0.519 nan 8.240 nan 0.000 0.427 244 C N 1.780 120.706 119.300 -0.624 0.000 2.679 244 C HA 0.469 4.928 4.460 -0.002 0.000 0.417 244 C C 1.817 176.374 174.990 -0.721 0.000 1.302 244 C CA -0.123 58.372 59.018 -0.871 0.000 1.973 244 C CB -0.910 26.087 27.740 -1.240 0.000 2.715 244 C HN 0.933 nan 8.230 nan 0.000 0.628 245 G N 2.996 111.399 108.800 -0.662 0.000 2.353 245 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.294 245 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.294 245 G C -0.789 173.927 174.900 -0.307 0.000 1.077 245 G CA 0.220 45.068 45.100 -0.420 0.000 1.098 245 G HN 0.803 nan 8.290 nan 0.000 0.511 488 R N 0.585 121.119 120.500 0.056 0.000 2.127 488 R HA -0.057 4.282 4.340 -0.002 0.000 0.238 488 R C 1.786 178.123 176.300 0.063 0.000 1.134 488 R CA 2.088 58.237 56.100 0.083 0.000 0.975 488 R CB -0.207 30.135 30.300 0.070 0.000 0.865 488 R HN 0.929 nan 8.270 nan 0.000 0.447 489 G N 0.030 108.842 108.800 0.020 0.000 2.920 489 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.208 489 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.208 489 G C 0.105 174.980 174.900 -0.042 0.000 1.159 489 G CA -0.224 44.882 45.100 0.009 0.000 0.784 489 G HN 0.097 nan 8.290 nan 0.000 0.535 490 S N 0.126 115.746 115.700 -0.133 0.000 2.572 490 S HA 0.138 4.607 4.470 -0.002 0.000 0.279 490 S C -0.227 174.288 174.600 -0.141 0.000 1.341 490 S CA -0.175 57.861 58.200 -0.272 0.000 1.043 490 S CB 0.433 63.260 63.200 -0.623 0.000 0.887 490 S HN 0.464 nan 8.310 nan 0.000 0.516 491 H N 1.737 120.676 119.070 -0.219 0.000 2.818 491 H HA 0.167 4.722 4.556 -0.002 0.000 0.269 491 H C -0.219 175.067 175.328 -0.069 0.000 1.277 491 H CA -0.462 55.526 56.048 -0.100 0.000 1.290 491 H CB 0.092 29.843 29.762 -0.018 0.000 1.479 491 H HN 0.625 nan 8.280 nan 0.000 0.507 492 H N 1.135 120.306 119.070 0.168 0.000 2.815 492 H HA -0.019 4.536 4.556 -0.002 0.000 0.350 492 H C 0.095 175.536 175.328 0.188 0.000 1.080 492 H CA 0.169 56.306 56.048 0.147 0.000 1.433 492 H CB 0.606 30.431 29.762 0.105 0.000 1.432 492 H HN 0.606 nan 8.280 nan 0.000 0.592 493 H N 1.099 120.308 119.070 0.233 0.000 2.467 493 H HA 0.212 4.767 4.556 -0.002 0.000 0.326 493 H C -1.088 174.372 175.328 0.220 0.000 1.094 493 H CA -0.818 55.329 56.048 0.166 0.000 1.253 493 H CB 0.448 30.261 29.762 0.086 0.000 1.439 493 H HN 0.677 nan 8.280 nan 0.000 0.479 494 H N 3.082 121.919 119.070 -0.388 0.000 2.476 494 H HA 0.233 4.788 4.556 -0.001 0.000 0.328 494 H C -0.646 174.457 175.328 -0.375 0.000 1.073 494 H CA -0.748 55.172 56.048 -0.214 0.000 1.229 494 H CB 0.156 29.853 29.762 -0.109 0.000 1.432 494 H HN 0.734 nan 8.280 nan 0.000 0.477 495 H N 3.423 122.145 119.070 -0.581 0.000 3.145 495 H HA 0.027 4.582 4.556 -0.002 0.000 0.263 495 H C -0.092 175.056 175.328 -0.300 0.000 1.057 495 H CA 0.309 56.172 56.048 -0.308 0.000 1.477 495 H CB -0.603 29.061 29.762 -0.163 0.000 1.529 495 H HN 0.670 nan 8.280 nan 0.000 0.508 496 H N 2.304 121.320 119.070 -0.090 0.000 3.115 496 H HA 0.020 4.575 4.556 -0.002 0.000 0.324 496 H C 1.562 176.925 175.328 0.058 0.000 1.007 496 H CA 1.426 57.502 56.048 0.047 0.000 1.385 496 H CB 0.203 29.988 29.762 0.039 0.000 1.351 496 H HN 0.938 nan 8.280 nan 0.000 0.592 497 G N 3.596 112.170 108.800 -0.376 0.000 2.304 497 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.252 497 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.252 497 G C 0.642 175.539 174.900 -0.005 0.000 1.014 497 G CA 0.256 45.258 45.100 -0.164 0.000 0.619 497 G HN 0.783 nan 8.290 nan 0.000 0.525 498 M N 2.091 121.688 119.600 -0.005 0.000 2.252 498 M HA 0.513 4.992 4.480 -0.002 0.000 0.348 498 M C 1.094 177.496 176.300 0.171 0.000 1.334 498 M CA 0.366 55.673 55.300 0.011 0.000 1.071 498 M CB 0.432 32.955 32.600 -0.129 0.000 1.763 498 M HN 0.880 nan 8.290 nan 0.000 0.452 499 A N 4.898 127.810 122.820 0.152 0.000 2.561 499 A HA 0.247 4.566 4.320 -0.002 0.000 0.234 499 A C 0.127 177.911 177.584 0.334 0.000 1.055 499 A CA 0.045 52.193 52.037 0.186 0.000 0.756 499 A CB 0.033 19.060 19.000 0.045 0.000 0.986 499 A HN 0.924 nan 8.150 nan 0.000 0.505 500 S N 0.000 115.800 115.700 0.166 0.000 2.498 500 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 500 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 500 S CB 0.000 63.100 63.200 -0.166 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517