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 3lld_1_A DATA FIRST_RESID 8 DATA SEQUENCE VMDVMNRLIL AMDLMNRDDA LRVTGEVREY IDTVKIGYPL VLSEGMDIIA DATA SEQUENCE EFRKRFGCRI IADFKVADIP ETNEKICRAT FKAGADAIIV HGFPGADSVR DATA SEQUENCE ACLNVAEEMG REVFLLTEMG HPGAEMFIQG AADEIARMGV DLGVKNYVGP DATA SEQUENCE STRPERLSRL REIIGQDSFL ISPGVGAQGG DPGETLRFAD AIIVGRSIYL DATA SEQUENCE ADNPAAAAAG IIESIKDL 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.856 176.094 -0.397 0.000 1.182 8 V CA 0.000 62.084 62.300 -0.359 0.000 1.235 8 V CB 0.000 31.568 31.823 -0.425 0.000 1.184 9 M N 0.556 119.826 119.600 -0.551 0.000 2.250 9 M HA 0.474 4.997 4.480 0.070 0.000 0.337 9 M C -0.147 176.016 176.300 -0.227 0.000 1.161 9 M CA 0.674 55.783 55.300 -0.318 0.000 1.088 9 M CB -0.095 32.370 32.600 -0.224 0.000 1.639 9 M HN 0.876 nan 8.290 nan 0.000 0.447 10 D N 3.490 123.844 120.400 -0.075 0.000 2.468 10 D HA 0.325 5.008 4.640 0.070 0.000 0.218 10 D C -1.042 175.291 176.300 0.055 0.000 1.155 10 D CA -0.351 53.652 54.000 0.005 0.000 0.924 10 D CB 0.556 41.359 40.800 0.005 0.000 1.029 10 D HN 0.504 nan 8.370 nan 0.000 0.515 11 V N 5.697 125.685 119.914 0.124 0.000 2.439 11 V HA 0.057 4.219 4.120 0.070 0.000 0.271 11 V C 0.987 177.146 176.094 0.108 0.000 1.040 11 V CA -0.411 61.974 62.300 0.141 0.000 1.002 11 V CB 0.688 32.649 31.823 0.230 0.000 1.000 11 V HN 0.633 nan 8.190 nan 0.000 0.477 12 M N 5.436 125.086 119.600 0.082 0.000 2.260 12 M HA 0.057 4.579 4.480 0.070 0.000 0.348 12 M C 1.074 177.422 176.300 0.080 0.000 1.342 12 M CA 0.951 56.294 55.300 0.072 0.000 1.040 12 M CB -0.713 31.924 32.600 0.062 0.000 1.810 12 M HN 0.896 nan 8.290 nan 0.000 0.453 13 N N 2.868 121.612 118.700 0.074 0.000 2.713 13 N HA -0.249 4.533 4.740 0.070 0.000 0.251 13 N C -0.682 174.864 175.510 0.059 0.000 1.117 13 N CA 0.905 53.996 53.050 0.068 0.000 0.770 13 N CB -0.915 37.622 38.487 0.084 0.000 1.137 13 N HN 0.814 nan 8.380 nan 0.000 0.566 14 R N -2.291 118.252 120.500 0.073 0.000 3.741 14 R HA -0.207 4.175 4.340 0.070 0.000 0.292 14 R C -0.875 175.458 176.300 0.054 0.000 1.176 14 R CA 0.935 57.078 56.100 0.072 0.000 0.794 14 R CB -1.487 28.843 30.300 0.049 0.000 1.213 14 R HN 0.345 nan 8.270 nan 0.000 0.494 15 L N 0.765 122.023 121.223 0.059 0.000 2.376 15 L HA 0.555 4.937 4.340 0.070 0.000 0.275 15 L C -0.544 176.357 176.870 0.052 0.000 0.987 15 L CA -0.641 54.225 54.840 0.044 0.000 0.828 15 L CB 1.581 43.660 42.059 0.034 0.000 1.249 15 L HN 0.092 nan 8.230 nan 0.000 0.409 16 I N 5.496 126.090 120.570 0.040 0.000 2.378 16 I HA 0.314 4.526 4.170 0.070 0.000 0.291 16 I C -0.702 175.434 176.117 0.032 0.000 0.992 16 I CA -0.902 60.419 61.300 0.035 0.000 1.154 16 I CB 1.853 39.864 38.000 0.019 0.000 1.315 16 I HN 0.497 nan 8.210 nan 0.000 0.448 17 L N 7.024 128.273 121.223 0.043 0.000 2.319 17 L HA 0.503 4.885 4.340 0.070 0.000 0.280 17 L C 0.323 177.233 176.870 0.066 0.000 1.099 17 L CA 0.180 55.059 54.840 0.064 0.000 0.828 17 L CB 0.951 43.055 42.059 0.075 0.000 1.150 17 L HN 0.697 nan 8.230 nan 0.000 0.442 18 A N 6.305 129.185 122.820 0.100 0.000 2.506 18 A HA 0.427 4.789 4.320 0.070 0.000 0.320 18 A C 0.014 177.696 177.584 0.163 0.000 1.424 18 A CA -0.518 51.580 52.037 0.102 0.000 1.044 18 A CB -0.372 18.697 19.000 0.114 0.000 1.140 18 A HN 0.757 nan 8.150 nan 0.000 0.538 19 M N 3.020 122.650 119.600 0.050 0.000 2.725 19 M HA 0.225 4.747 4.480 0.070 0.000 0.322 19 M C -0.644 175.566 176.300 -0.150 0.000 1.393 19 M CA -0.684 54.595 55.300 -0.035 0.000 1.452 19 M CB -0.472 32.149 32.600 0.035 0.000 1.242 19 M HN 0.491 nan 8.290 nan 0.000 0.487 20 D N 3.760 123.975 120.400 -0.308 0.000 2.388 20 D HA 0.168 4.850 4.640 0.070 0.000 0.221 20 D C 0.103 176.181 176.300 -0.371 0.000 1.133 20 D CA 0.149 54.008 54.000 -0.235 0.000 0.831 20 D CB 0.154 40.956 40.800 0.003 0.000 0.962 20 D HN 0.483 nan 8.370 nan 0.000 0.502 21 L N 0.226 121.131 121.223 -0.531 0.000 2.452 21 L HA 0.212 4.595 4.340 0.070 0.000 0.267 21 L C 1.462 178.253 176.870 -0.131 0.000 1.188 21 L CA 0.095 54.735 54.840 -0.334 0.000 0.821 21 L CB 0.732 42.626 42.059 -0.276 0.000 1.102 21 L HN -0.209 nan 8.230 nan 0.000 0.470 22 M N 1.658 121.221 119.600 -0.062 0.000 2.484 22 M HA 0.173 4.695 4.480 0.070 0.000 0.307 22 M C -0.191 176.112 176.300 0.004 0.000 1.149 22 M CA 0.069 55.358 55.300 -0.019 0.000 0.972 22 M CB 0.134 32.730 32.600 -0.007 0.000 1.400 22 M HN 0.460 nan 8.290 nan 0.000 0.508 23 N N 1.097 119.803 118.700 0.009 0.000 2.346 23 N HA 0.254 5.036 4.740 0.070 0.000 0.289 23 N C 0.263 175.804 175.510 0.051 0.000 1.027 23 N CA -0.117 52.949 53.050 0.027 0.000 0.864 23 N CB 1.848 40.348 38.487 0.022 0.000 1.370 23 N HN 0.202 nan 8.380 nan 0.000 0.481 24 R N 2.931 123.469 120.500 0.063 0.000 2.083 24 R HA -0.144 4.238 4.340 0.070 0.000 0.237 24 R C 0.424 176.775 176.300 0.085 0.000 1.137 24 R CA 1.875 58.032 56.100 0.096 0.000 0.951 24 R CB 0.023 30.371 30.300 0.080 0.000 0.851 24 R HN 0.610 nan 8.270 nan 0.000 0.434 25 D N 0.498 120.931 120.400 0.055 0.000 2.097 25 D HA -0.159 4.523 4.640 0.070 0.000 0.195 25 D C 1.477 177.804 176.300 0.045 0.000 0.989 25 D CA 1.335 55.361 54.000 0.043 0.000 0.827 25 D CB -0.330 40.488 40.800 0.031 0.000 0.966 25 D HN 0.333 nan 8.370 nan 0.000 0.456 26 D N 0.715 121.141 120.400 0.043 0.000 2.117 26 D HA -0.053 4.630 4.640 0.070 0.000 0.198 26 D C 2.097 178.424 176.300 0.046 0.000 0.982 26 D CA 1.025 55.048 54.000 0.038 0.000 0.828 26 D CB -0.277 40.539 40.800 0.028 0.000 0.967 26 D HN 0.101 nan 8.370 nan 0.000 0.464 27 A N 0.978 123.840 122.820 0.071 0.000 1.883 27 A HA -0.143 4.219 4.320 0.070 0.000 0.217 27 A C 2.414 180.080 177.584 0.137 0.000 1.186 27 A CA 1.040 53.158 52.037 0.135 0.000 0.624 27 A CB -0.842 18.300 19.000 0.236 0.000 0.822 27 A HN 0.193 nan 8.150 nan 0.000 0.444 28 L N -1.314 119.965 121.223 0.095 0.000 2.056 28 L HA -0.151 4.231 4.340 0.070 0.000 0.207 28 L C 2.818 179.726 176.870 0.063 0.000 1.078 28 L CA 1.630 56.484 54.840 0.024 0.000 0.749 28 L CB -0.478 41.594 42.059 0.022 0.000 0.901 28 L HN 0.451 nan 8.230 nan 0.000 0.433 29 R N 0.112 120.639 120.500 0.044 0.000 2.070 29 R HA -0.144 4.238 4.340 0.070 0.000 0.233 29 R C 2.233 178.532 176.300 -0.001 0.000 1.137 29 R CA 1.686 57.806 56.100 0.033 0.000 0.945 29 R CB -0.221 30.099 30.300 0.033 0.000 0.845 29 R HN 0.142 nan 8.270 nan 0.000 0.430 30 V N 0.544 120.459 119.914 0.003 0.000 2.343 30 V HA -0.225 3.937 4.120 0.070 0.000 0.247 30 V C 2.241 178.291 176.094 -0.074 0.000 1.051 30 V CA 2.290 64.591 62.300 0.002 0.000 1.036 30 V CB -0.581 31.276 31.823 0.055 0.000 0.654 30 V HN 0.484 nan 8.190 nan 0.000 0.451 31 T N 0.354 114.806 114.554 -0.169 0.000 2.788 31 T HA -0.111 4.282 4.350 0.070 0.000 0.268 31 T C 1.906 176.198 174.700 -0.679 0.000 1.044 31 T CA 1.502 63.354 62.100 -0.413 0.000 1.139 31 T CB -0.592 67.914 68.868 -0.604 0.000 0.867 31 T HN 0.623 nan 8.240 nan 0.000 0.454 32 G N 1.310 109.769 108.800 -0.568 0.000 2.422 32 G HA2 -0.164 3.839 3.960 0.070 0.000 0.218 32 G HA3 -0.164 3.839 3.960 0.070 0.000 0.218 32 G C 1.394 176.206 174.900 -0.146 0.000 1.140 32 G CA 0.471 45.384 45.100 -0.311 0.000 0.775 32 G HN 0.531 nan 8.290 nan 0.000 0.545 33 E N -0.113 120.033 120.200 -0.090 0.000 2.268 33 E HA -0.041 4.351 4.350 0.070 0.000 0.195 33 E C 2.255 178.862 176.600 0.011 0.000 0.995 33 E CA 1.102 57.490 56.400 -0.019 0.000 0.836 33 E CB 0.060 29.768 29.700 0.013 0.000 0.763 33 E HN 0.523 nan 8.360 nan 0.000 0.491 34 V N -1.681 118.222 119.914 -0.019 0.000 3.427 34 V HA 0.277 4.440 4.120 0.070 0.000 0.305 34 V C 1.666 177.761 176.094 0.001 0.000 1.412 34 V CA -0.247 62.112 62.300 0.098 0.000 1.086 34 V CB 0.481 32.371 31.823 0.113 0.000 0.964 34 V HN -0.057 nan 8.190 nan 0.000 0.439 35 R N 3.174 123.592 120.500 -0.137 0.000 2.159 35 R HA -0.176 4.206 4.340 0.070 0.000 0.237 35 R C 2.072 178.293 176.300 -0.132 0.000 1.131 35 R CA 2.257 58.267 56.100 -0.150 0.000 0.982 35 R CB -0.590 29.616 30.300 -0.156 0.000 0.868 35 R HN 0.859 nan 8.270 nan 0.000 0.453 36 E N -1.578 118.470 120.200 -0.253 0.000 2.418 36 E HA -0.186 4.206 4.350 0.070 0.000 0.197 36 E C 0.634 176.985 176.600 -0.416 0.000 1.026 36 E CA 0.987 57.160 56.400 -0.379 0.000 0.862 36 E CB -0.165 29.200 29.700 -0.559 0.000 0.799 36 E HN 0.485 nan 8.360 nan 0.000 0.518 37 Y N 0.554 120.844 120.300 -0.017 0.000 2.498 37 Y HA 0.413 5.005 4.550 0.070 0.000 0.259 37 Y C 0.836 176.733 175.900 -0.004 0.000 1.086 37 Y CA -0.272 57.823 58.100 -0.009 0.000 1.287 37 Y CB 0.865 39.318 38.460 -0.011 0.000 1.146 37 Y HN -0.083 nan 8.280 nan 0.000 0.523 38 I N 0.974 121.614 120.570 0.117 0.000 2.582 38 I HA 0.218 4.430 4.170 0.070 0.000 0.292 38 I C -0.642 175.499 176.117 0.041 0.000 1.066 38 I CA -0.631 60.715 61.300 0.076 0.000 1.053 38 I CB 2.162 40.204 38.000 0.070 0.000 1.241 38 I HN -0.019 nan 8.210 nan 0.000 0.421 39 D N 1.833 122.264 120.400 0.052 0.000 2.513 39 D HA 0.111 4.794 4.640 0.070 0.000 0.222 39 D C -0.258 176.081 176.300 0.064 0.000 1.210 39 D CA -0.072 53.960 54.000 0.054 0.000 0.825 39 D CB 0.705 41.535 40.800 0.049 0.000 1.037 39 D HN 0.314 nan 8.370 nan 0.000 0.506 40 T N 0.125 114.716 114.554 0.062 0.000 2.937 40 T HA 0.490 4.882 4.350 0.070 0.000 0.297 40 T C -0.837 173.891 174.700 0.046 0.000 0.991 40 T CA -0.550 61.584 62.100 0.056 0.000 0.990 40 T CB 2.236 71.141 68.868 0.062 0.000 0.991 40 T HN -0.119 nan 8.240 nan 0.000 0.440 41 V N 3.376 123.316 119.914 0.044 0.000 2.540 41 V HA 0.527 4.689 4.120 0.070 0.000 0.302 41 V C -0.026 176.041 176.094 -0.047 0.000 1.035 41 V CA -1.013 61.309 62.300 0.035 0.000 0.873 41 V CB 2.063 33.965 31.823 0.132 0.000 0.992 41 V HN 0.733 nan 8.190 nan 0.000 0.428 42 K N 5.048 125.409 120.400 -0.065 0.000 2.253 42 K HA 0.618 4.980 4.320 0.070 0.000 0.277 42 K C -1.131 175.384 176.600 -0.140 0.000 1.053 42 K CA -0.401 55.809 56.287 -0.129 0.000 0.892 42 K CB 0.749 33.182 32.500 -0.111 0.000 1.102 42 K HN 0.631 nan 8.250 nan 0.000 0.469 43 I N 3.544 123.988 120.570 -0.210 0.000 2.404 43 I HA 0.360 4.572 4.170 0.070 0.000 0.293 43 I C 0.600 176.627 176.117 -0.149 0.000 0.992 43 I CA -0.667 60.507 61.300 -0.211 0.000 1.149 43 I CB 1.959 39.774 38.000 -0.308 0.000 1.315 43 I HN 0.771 nan 8.210 nan 0.000 0.446 44 G N 3.263 112.030 108.800 -0.054 0.000 3.075 44 G HA2 0.294 4.296 3.960 0.070 0.000 0.253 44 G HA3 0.294 4.296 3.960 0.070 0.000 0.253 44 G C -0.165 174.780 174.900 0.077 0.000 1.353 44 G CA -0.143 44.967 45.100 0.016 0.000 1.051 44 G HN 0.455 nan 8.290 nan 0.000 0.553 45 Y N 0.449 120.808 120.300 0.099 0.000 2.352 45 Y HA 0.057 4.648 4.550 0.068 0.000 0.292 45 Y C 0.092 175.968 175.900 -0.041 0.000 1.136 45 Y CA 0.869 58.935 58.100 -0.056 0.000 1.227 45 Y CB -1.162 37.220 38.460 -0.129 0.000 0.991 45 Y HN 0.277 nan 8.280 nan 0.000 0.545 46 P HA -0.202 nan 4.420 nan 0.000 0.215 46 P C 1.850 179.170 177.300 0.034 0.000 1.157 46 P CA 1.353 64.489 63.100 0.061 0.000 0.874 46 P CB 0.016 31.739 31.700 0.037 0.000 0.790 47 L N -1.093 120.141 121.223 0.020 0.000 2.102 47 L HA -0.033 4.349 4.340 0.070 0.000 0.202 47 L C 2.171 179.056 176.870 0.025 0.000 1.076 47 L CA 1.595 56.437 54.840 0.002 0.000 0.761 47 L CB -1.129 40.904 42.059 -0.043 0.000 0.921 47 L HN -0.220 nan 8.230 nan 0.000 0.444 48 V N 0.016 119.963 119.914 0.054 0.000 2.343 48 V HA -0.284 3.878 4.120 0.070 0.000 0.247 48 V C 2.477 178.602 176.094 0.051 0.000 1.051 48 V CA 1.965 64.309 62.300 0.073 0.000 1.036 48 V CB -0.528 31.377 31.823 0.137 0.000 0.654 48 V HN 0.419 nan 8.190 nan 0.000 0.451 49 L N -0.645 120.609 121.223 0.051 0.000 2.465 49 L HA -0.039 4.343 4.340 0.070 0.000 0.224 49 L C 2.254 179.121 176.870 -0.006 0.000 1.145 49 L CA 0.830 55.665 54.840 -0.008 0.000 0.834 49 L CB -0.335 41.695 42.059 -0.049 0.000 0.944 49 L HN 0.293 nan 8.230 nan 0.000 0.451 50 S N -1.005 114.701 115.700 0.010 0.000 2.475 50 S HA 0.036 4.548 4.470 0.070 0.000 0.224 50 S C 1.489 176.098 174.600 0.015 0.000 1.042 50 S CA 0.449 58.655 58.200 0.009 0.000 0.935 50 S CB 0.322 63.529 63.200 0.012 0.000 0.801 50 S HN 0.344 nan 8.310 nan 0.000 0.509 51 E N 0.293 120.508 120.200 0.024 0.000 2.572 51 E HA 0.345 4.737 4.350 0.070 0.000 0.220 51 E C 0.749 177.368 176.600 0.032 0.000 0.945 51 E CA 0.272 56.691 56.400 0.032 0.000 1.070 51 E CB 1.067 30.797 29.700 0.050 0.000 1.090 51 E HN 0.392 nan 8.360 nan 0.000 0.506 52 G N 1.783 110.600 108.800 0.027 0.000 2.699 52 G HA2 -0.216 3.787 3.960 0.070 0.000 0.686 52 G HA3 -0.216 3.787 3.960 0.070 0.000 0.686 52 G C 0.592 175.518 174.900 0.042 0.000 1.301 52 G CA -0.173 44.944 45.100 0.028 0.000 0.816 52 G HN -0.060 nan 8.290 nan 0.000 0.595 53 M N 0.288 119.917 119.600 0.048 0.000 2.460 53 M HA -0.020 4.502 4.480 0.070 0.000 0.263 53 M C 1.773 178.106 176.300 0.054 0.000 1.071 53 M CA 1.561 56.901 55.300 0.067 0.000 1.096 53 M CB -0.924 31.721 32.600 0.076 0.000 1.408 53 M HN 0.589 nan 8.290 nan 0.000 0.463 54 D N 0.318 120.747 120.400 0.047 0.000 2.350 54 D HA -0.090 4.593 4.640 0.070 0.000 0.216 54 D C 1.733 178.073 176.300 0.066 0.000 0.968 54 D CA 0.472 54.501 54.000 0.049 0.000 0.894 54 D CB -0.280 40.544 40.800 0.040 0.000 0.909 54 D HN 0.276 nan 8.370 nan 0.000 0.520 55 I N 0.569 121.179 120.570 0.067 0.000 2.454 55 I HA -0.178 4.034 4.170 0.070 0.000 0.254 55 I C 1.851 178.033 176.117 0.109 0.000 1.156 55 I CA 0.858 62.221 61.300 0.105 0.000 1.433 55 I CB -0.021 38.012 38.000 0.054 0.000 1.082 55 I HN -0.046 nan 8.210 nan 0.000 0.432 56 I N 0.210 120.798 120.570 0.029 0.000 2.226 56 I HA -0.276 3.936 4.170 0.070 0.000 0.245 56 I C 2.570 178.749 176.117 0.104 0.000 1.100 56 I CA 1.227 62.537 61.300 0.017 0.000 1.374 56 I CB -0.690 37.309 38.000 -0.002 0.000 1.057 56 I HN 0.261 nan 8.210 nan 0.000 0.413 57 A N 0.420 123.290 122.820 0.085 0.000 1.902 57 A HA -0.189 4.173 4.320 0.070 0.000 0.217 57 A C 2.241 179.870 177.584 0.075 0.000 1.181 57 A CA 1.433 53.511 52.037 0.069 0.000 0.623 57 A CB -0.398 18.630 19.000 0.046 0.000 0.818 57 A HN 0.334 nan 8.150 nan 0.000 0.443 58 E N -0.742 119.524 120.200 0.111 0.000 2.077 58 E HA -0.158 4.234 4.350 0.070 0.000 0.193 58 E C 1.724 178.339 176.600 0.026 0.000 0.989 58 E CA 0.990 57.431 56.400 0.067 0.000 0.800 58 E CB -0.430 29.341 29.700 0.118 0.000 0.746 58 E HN 0.659 nan 8.360 nan 0.000 0.452 59 F N 1.267 121.194 119.950 -0.039 0.000 2.146 59 F HA -0.109 4.461 4.527 0.072 0.000 0.298 59 F C 2.470 178.256 175.800 -0.023 0.000 1.096 59 F CA 0.956 58.974 58.000 0.029 0.000 1.275 59 F CB -0.190 38.922 39.000 0.186 0.000 1.008 59 F HN -0.091 nan 8.300 nan 0.000 0.480 60 R N 0.491 121.098 120.500 0.178 0.000 2.081 60 R HA -0.157 4.225 4.340 0.070 0.000 0.235 60 R C 2.200 178.493 176.300 -0.011 0.000 1.131 60 R CA 1.235 57.389 56.100 0.090 0.000 0.960 60 R CB -0.851 29.494 30.300 0.074 0.000 0.856 60 R HN 0.303 nan 8.270 nan 0.000 0.436 61 K N 0.357 120.718 120.400 -0.064 0.000 2.025 61 K HA -0.089 4.274 4.320 0.070 0.000 0.207 61 K C 2.075 178.544 176.600 -0.219 0.000 1.049 61 K CA 1.028 57.249 56.287 -0.111 0.000 0.933 61 K CB 0.113 32.555 32.500 -0.097 0.000 0.714 61 K HN -0.068 nan 8.250 nan 0.000 0.438 62 R N -0.237 119.994 120.500 -0.447 0.000 2.073 62 R HA 0.029 4.411 4.340 0.070 0.000 0.229 62 R C 0.464 176.339 176.300 -0.708 0.000 1.120 62 R CA 0.938 56.576 56.100 -0.769 0.000 0.967 62 R CB -0.185 29.256 30.300 -1.431 0.000 0.862 62 R HN 0.100 nan 8.270 nan 0.000 0.436 63 F N -1.361 118.553 119.950 -0.060 0.000 2.579 63 F HA 0.518 5.087 4.527 0.070 0.000 0.324 63 F C 1.105 176.906 175.800 0.002 0.000 1.058 63 F CA -1.741 56.236 58.000 -0.039 0.000 0.944 63 F CB 0.899 39.865 39.000 -0.057 0.000 1.245 63 F HN -0.127 nan 8.300 nan 0.000 0.477 64 G N 0.564 109.483 108.800 0.198 0.000 3.860 64 G HA2 0.441 4.443 3.960 0.070 0.000 0.269 64 G HA3 0.441 4.443 3.960 0.070 0.000 0.269 64 G C -0.747 174.229 174.900 0.126 0.000 1.112 64 G CA -0.391 44.779 45.100 0.117 0.000 1.674 64 G HN 0.861 nan 8.290 nan 0.000 0.628 65 C N 0.264 119.667 119.300 0.171 0.000 2.507 65 C HA 0.782 5.284 4.460 0.070 0.000 0.319 65 C C 0.399 175.463 174.990 0.123 0.000 1.208 65 C CA -1.767 57.341 59.018 0.150 0.000 1.619 65 C CB 1.364 29.222 27.740 0.197 0.000 2.230 65 C HN 0.563 nan 8.230 nan 0.000 0.492 66 R N 2.040 122.588 120.500 0.080 0.000 2.641 66 R HA 0.573 4.955 4.340 0.070 0.000 0.269 66 R C -0.355 175.969 176.300 0.040 0.000 1.074 66 R CA -0.285 55.845 56.100 0.050 0.000 1.133 66 R CB 0.418 30.737 30.300 0.032 0.000 1.029 66 R HN 0.647 nan 8.270 nan 0.000 0.488 67 I N 3.466 124.040 120.570 0.007 0.000 2.418 67 I HA 0.330 4.543 4.170 0.070 0.000 0.287 67 I C -0.085 175.966 176.117 -0.109 0.000 1.008 67 I CA -0.583 60.689 61.300 -0.047 0.000 1.104 67 I CB 1.581 39.553 38.000 -0.048 0.000 1.264 67 I HN 0.502 nan 8.210 nan 0.000 0.438 68 I N 5.154 125.616 120.570 -0.180 0.000 2.330 68 I HA 0.421 4.633 4.170 0.070 0.000 0.289 68 I C 0.508 176.407 176.117 -0.363 0.000 1.001 68 I CA -0.652 60.481 61.300 -0.278 0.000 1.193 68 I CB 1.860 39.637 38.000 -0.372 0.000 1.345 68 I HN 0.622 nan 8.210 nan 0.000 0.461 69 A N 4.628 127.153 122.820 -0.490 0.000 2.343 69 A HA 0.184 4.546 4.320 0.070 0.000 0.305 69 A C -0.067 177.028 177.584 -0.816 0.000 1.308 69 A CA -0.323 51.174 52.037 -0.900 0.000 0.949 69 A CB -0.056 18.081 19.000 -1.437 0.000 1.148 69 A HN 0.670 nan 8.150 nan 0.000 0.545 70 D N 3.019 123.105 120.400 -0.524 0.000 2.558 70 D HA 0.227 4.909 4.640 0.070 0.000 0.221 70 D C -0.252 175.987 176.300 -0.103 0.000 1.143 70 D CA -0.174 53.666 54.000 -0.267 0.000 1.010 70 D CB -0.320 40.387 40.800 -0.155 0.000 1.068 70 D HN 0.348 nan 8.370 nan 0.000 0.511 71 F N 1.388 121.113 119.950 -0.374 0.000 2.695 71 F HA 0.215 4.783 4.527 0.068 0.000 0.303 71 F C 1.233 176.993 175.800 -0.065 0.000 1.091 71 F CA -0.565 57.149 58.000 -0.477 0.000 1.300 71 F CB -0.354 38.371 39.000 -0.459 0.000 1.071 71 F HN 0.198 nan 8.300 nan 0.000 0.578 72 K N 0.968 121.417 120.400 0.081 0.000 3.356 72 K HA -0.172 4.191 4.320 0.070 0.000 0.270 72 K C -0.212 176.489 176.600 0.169 0.000 0.901 72 K CA -0.044 56.259 56.287 0.025 0.000 0.688 72 K CB -1.583 30.931 32.500 0.023 0.000 1.460 72 K HN -0.032 nan 8.250 nan 0.000 0.458 73 V N 0.467 120.457 119.914 0.128 0.000 2.539 73 V HA 0.020 4.182 4.120 0.070 0.000 0.300 73 V C 1.126 177.260 176.094 0.067 0.000 1.019 73 V CA 1.303 63.671 62.300 0.114 0.000 1.160 73 V CB 0.822 32.687 31.823 0.069 0.000 0.901 73 V HN 0.575 nan 8.190 nan 0.000 0.481 74 A N 3.881 126.722 122.820 0.035 0.000 3.292 74 A HA 0.424 4.786 4.320 0.070 0.000 0.231 74 A C -0.182 177.351 177.584 -0.085 0.000 0.952 74 A CA -0.449 51.525 52.037 -0.105 0.000 1.044 74 A CB 0.054 18.960 19.000 -0.157 0.000 1.236 74 A HN 0.732 nan 8.150 nan 0.000 0.525 75 D N 0.061 120.432 120.400 -0.048 0.000 2.650 75 D HA 0.534 5.217 4.640 0.070 0.000 0.255 75 D C 0.467 176.746 176.300 -0.035 0.000 1.135 75 D CA -0.356 53.625 54.000 -0.032 0.000 1.099 75 D CB 1.558 42.350 40.800 -0.013 0.000 1.273 75 D HN 0.472 nan 8.370 nan 0.000 0.628 76 I N -1.880 118.678 120.570 -0.021 0.000 3.004 76 I HA 0.215 4.427 4.170 0.070 0.000 0.287 76 I C -1.821 174.289 176.117 -0.011 0.000 1.144 76 I CA -1.350 59.941 61.300 -0.016 0.000 1.353 76 I CB 0.326 38.321 38.000 -0.009 0.000 1.417 76 I HN 0.114 nan 8.210 nan 0.000 0.602 77 P HA -0.237 nan 4.420 nan 0.000 0.215 77 P C 1.363 178.665 177.300 0.003 0.000 1.163 77 P CA 1.643 64.742 63.100 -0.001 0.000 0.894 77 P CB 0.102 31.803 31.700 0.002 0.000 0.791 78 E N -0.857 119.345 120.200 0.002 0.000 2.058 78 E HA -0.152 4.240 4.350 0.070 0.000 0.194 78 E C 1.860 178.462 176.600 0.003 0.000 0.997 78 E CA 2.048 58.450 56.400 0.004 0.000 0.801 78 E CB -1.338 28.363 29.700 0.002 0.000 0.746 78 E HN 0.104 nan 8.360 nan 0.000 0.450 79 T N 0.716 115.270 114.554 -0.001 0.000 2.821 79 T HA -0.065 4.327 4.350 0.070 0.000 0.267 79 T C 1.501 176.202 174.700 0.001 0.000 1.046 79 T CA 1.130 63.228 62.100 -0.003 0.000 1.139 79 T CB -0.346 68.517 68.868 -0.008 0.000 0.871 79 T HN 0.158 nan 8.240 nan 0.000 0.454 80 N N 1.302 120.003 118.700 0.002 0.000 2.104 80 N HA -0.081 4.702 4.740 0.070 0.000 0.190 80 N C 1.892 177.406 175.510 0.008 0.000 1.024 80 N CA 1.064 54.118 53.050 0.006 0.000 0.853 80 N CB -0.232 38.257 38.487 0.003 0.000 1.008 80 N HN 0.554 nan 8.380 nan 0.000 0.424 81 E N 0.607 120.815 120.200 0.013 0.000 2.077 81 E HA -0.148 4.244 4.350 0.070 0.000 0.193 81 E C 1.746 178.356 176.600 0.017 0.000 0.989 81 E CA 0.992 57.406 56.400 0.023 0.000 0.800 81 E CB -0.049 29.666 29.700 0.027 0.000 0.746 81 E HN 0.402 nan 8.360 nan 0.000 0.452 82 K N 0.552 120.959 120.400 0.010 0.000 2.057 82 K HA -0.117 4.245 4.320 0.070 0.000 0.207 82 K C 2.200 178.800 176.600 -0.001 0.000 1.049 82 K CA 1.041 57.333 56.287 0.007 0.000 0.931 82 K CB -0.134 32.368 32.500 0.004 0.000 0.714 82 K HN 0.122 nan 8.250 nan 0.000 0.440 83 I N 0.768 121.337 120.570 -0.002 0.000 2.179 83 I HA -0.355 3.858 4.170 0.070 0.000 0.242 83 I C 2.424 178.509 176.117 -0.054 0.000 1.088 83 I CA 0.975 62.278 61.300 0.006 0.000 1.357 83 I CB -0.382 37.642 38.000 0.040 0.000 1.051 83 I HN 0.264 nan 8.210 nan 0.000 0.409 84 C N 0.543 119.775 119.300 -0.112 0.000 2.429 84 C HA -0.127 4.375 4.460 0.070 0.000 0.277 84 C C 2.910 177.709 174.990 -0.318 0.000 1.262 84 C CA 0.729 59.542 59.018 -0.343 0.000 1.733 84 C CB -1.219 26.417 27.740 -0.172 0.000 2.010 84 C HN 0.420 nan 8.230 nan 0.000 0.483 85 R N 1.076 121.548 120.500 -0.047 0.000 2.081 85 R HA -0.119 4.263 4.340 0.070 0.000 0.235 85 R C 2.394 178.712 176.300 0.031 0.000 1.131 85 R CA 1.700 57.834 56.100 0.056 0.000 0.960 85 R CB -0.502 29.835 30.300 0.062 0.000 0.856 85 R HN 0.556 nan 8.270 nan 0.000 0.436 86 A N 0.247 123.067 122.820 -0.001 0.000 1.930 86 A HA -0.135 4.228 4.320 0.070 0.000 0.217 86 A C 2.143 179.739 177.584 0.020 0.000 1.175 86 A CA 1.848 53.897 52.037 0.020 0.000 0.627 86 A CB -0.689 18.325 19.000 0.024 0.000 0.815 86 A HN 0.279 nan 8.150 nan 0.000 0.443 87 T N -0.386 114.136 114.554 -0.053 0.000 2.737 87 T HA -0.066 4.326 4.350 0.070 0.000 0.265 87 T C 1.475 176.132 174.700 -0.071 0.000 1.038 87 T CA 1.511 63.560 62.100 -0.083 0.000 1.144 87 T CB -0.394 68.327 68.868 -0.245 0.000 0.866 87 T HN 0.392 nan 8.240 nan 0.000 0.434 88 F N 1.612 121.574 119.950 0.019 0.000 2.259 88 F HA 0.170 4.739 4.527 0.070 0.000 0.298 88 F C 2.255 178.061 175.800 0.009 0.000 1.088 88 F CA 0.138 58.138 58.000 0.000 0.000 1.358 88 F CB -0.583 38.417 39.000 0.000 0.000 1.040 88 F HN 0.085 nan 8.300 nan 0.000 0.505 89 K N 0.680 121.188 120.400 0.180 0.000 2.097 89 K HA -0.123 4.239 4.320 0.070 0.000 0.206 89 K C 2.080 178.732 176.600 0.087 0.000 1.049 89 K CA 1.216 57.570 56.287 0.112 0.000 0.933 89 K CB -0.223 32.325 32.500 0.080 0.000 0.717 89 K HN 0.182 nan 8.250 nan 0.000 0.442 90 A N -0.140 122.730 122.820 0.083 0.000 2.168 90 A HA 0.129 4.491 4.320 0.070 0.000 0.215 90 A C 1.415 179.038 177.584 0.064 0.000 1.152 90 A CA 1.154 53.231 52.037 0.066 0.000 0.716 90 A CB -0.275 18.764 19.000 0.066 0.000 0.794 90 A HN 0.598 nan 8.150 nan 0.000 0.465 91 G N -2.678 106.172 108.800 0.083 0.000 2.192 91 G HA2 0.205 4.208 3.960 0.070 0.000 0.193 91 G HA3 0.205 4.208 3.960 0.070 0.000 0.193 91 G C 0.317 175.260 174.900 0.072 0.000 0.999 91 G CA 0.024 45.167 45.100 0.071 0.000 0.659 91 G HN 1.438 nan 8.290 nan 0.000 0.503 92 A N 0.447 123.322 122.820 0.091 0.000 2.477 92 A HA 0.541 4.903 4.320 0.070 0.000 0.246 92 A C 1.157 178.831 177.584 0.150 0.000 1.078 92 A CA 0.781 52.858 52.037 0.067 0.000 0.770 92 A CB 0.292 19.277 19.000 -0.026 0.000 1.011 92 A HN 0.223 nan 8.150 nan 0.000 0.494 93 D N 0.890 121.330 120.400 0.065 0.000 2.194 93 D HA 0.201 4.883 4.640 0.070 0.000 0.204 93 D C 0.784 177.134 176.300 0.085 0.000 0.964 93 D CA 1.832 55.857 54.000 0.040 0.000 0.846 93 D CB 0.288 41.098 40.800 0.017 0.000 0.962 93 D HN 0.704 nan 8.370 nan 0.000 0.490 94 A N 0.037 122.940 122.820 0.138 0.000 2.594 94 A HA 0.677 5.040 4.320 0.070 0.000 0.291 94 A C -1.514 176.143 177.584 0.122 0.000 1.105 94 A CA -0.582 51.596 52.037 0.235 0.000 0.694 94 A CB 2.017 21.163 19.000 0.244 0.000 1.291 94 A HN 0.082 nan 8.150 nan 0.000 0.410 95 I N 0.518 121.183 120.570 0.159 0.000 2.686 95 I HA 0.568 4.781 4.170 0.070 0.000 0.295 95 I C -1.480 174.633 176.117 -0.007 0.000 1.114 95 I CA -1.090 60.152 61.300 -0.097 0.000 1.038 95 I CB 1.609 39.477 38.000 -0.220 0.000 1.238 95 I HN 0.616 nan 8.210 nan 0.000 0.420 96 I N 7.278 127.782 120.570 -0.111 0.000 2.331 96 I HA 0.382 4.594 4.170 0.070 0.000 0.292 96 I C -0.701 175.399 176.117 -0.028 0.000 0.998 96 I CA -0.623 60.658 61.300 -0.032 0.000 1.267 96 I CB 1.536 39.476 38.000 -0.099 0.000 1.386 96 I HN 0.196 nan 8.210 nan 0.000 0.476 97 V N 5.360 125.275 119.914 0.001 0.000 2.680 97 V HA 0.297 4.460 4.120 0.070 0.000 0.309 97 V C -0.333 175.755 176.094 -0.009 0.000 1.052 97 V CA -0.788 61.512 62.300 0.000 0.000 0.908 97 V CB 1.864 33.698 31.823 0.019 0.000 1.001 97 V HN 0.614 nan 8.190 nan 0.000 0.431 98 H N 1.619 120.672 119.070 -0.028 0.000 2.652 98 H HA 0.389 4.991 4.556 0.076 0.000 0.349 98 H C 1.101 176.364 175.328 -0.110 0.000 1.099 98 H CA 0.691 56.701 56.048 -0.064 0.000 1.417 98 H CB 1.644 31.258 29.762 -0.247 0.000 1.457 98 H HN 0.859 nan 8.280 nan 0.000 0.568 99 G N 2.723 111.626 108.800 0.172 0.000 2.796 99 G HA2 -0.153 3.849 3.960 0.070 0.000 0.210 99 G HA3 -0.153 3.849 3.960 0.070 0.000 0.210 99 G C 1.215 176.172 174.900 0.096 0.000 1.146 99 G CA 0.071 45.234 45.100 0.106 0.000 0.779 99 G HN 0.685 nan 8.290 nan 0.000 0.535 100 F N 2.105 122.122 119.950 0.112 0.000 2.250 100 F HA 0.112 4.681 4.527 0.071 0.000 0.301 100 F C -0.502 175.306 175.800 0.014 0.000 1.077 100 F CA 0.217 58.241 58.000 0.040 0.000 1.348 100 F CB -1.554 37.439 39.000 -0.010 0.000 1.040 100 F HN 0.023 nan 8.300 nan 0.000 0.509 101 P HA 0.237 nan 4.420 nan 0.000 0.242 101 P C 0.387 177.666 177.300 -0.035 0.000 1.197 101 P CA 1.217 64.216 63.100 -0.168 0.000 0.765 101 P CB -0.146 31.359 31.700 -0.325 0.000 0.936 102 G N -1.237 107.563 108.800 -0.001 0.000 2.555 102 G HA2 0.058 4.061 3.960 0.070 0.000 0.686 102 G HA3 0.058 4.061 3.960 0.070 0.000 0.686 102 G C 0.758 175.666 174.900 0.015 0.000 1.275 102 G CA -0.495 44.618 45.100 0.022 0.000 0.871 102 G HN 0.086 nan 8.290 nan 0.000 0.603 103 A N -0.104 122.731 122.820 0.024 0.000 1.908 103 A HA 0.009 4.372 4.320 0.070 0.000 0.218 103 A C 2.212 179.805 177.584 0.014 0.000 1.181 103 A CA 2.784 54.835 52.037 0.023 0.000 0.627 103 A CB -0.669 18.346 19.000 0.026 0.000 0.818 103 A HN 1.544 nan 8.150 nan 0.000 0.445 104 D N -0.244 120.162 120.400 0.010 0.000 2.144 104 D HA -0.100 4.582 4.640 0.070 0.000 0.199 104 D C 1.808 178.109 176.300 0.002 0.000 0.984 104 D CA 1.684 55.688 54.000 0.007 0.000 0.834 104 D CB -0.943 39.861 40.800 0.006 0.000 0.955 104 D HN 0.304 nan 8.370 nan 0.000 0.465 105 S N -0.448 115.248 115.700 -0.007 0.000 2.402 105 S HA -0.046 4.467 4.470 0.070 0.000 0.229 105 S C 2.167 176.762 174.600 -0.008 0.000 1.021 105 S CA 0.702 58.893 58.200 -0.016 0.000 0.974 105 S CB -0.117 63.057 63.200 -0.044 0.000 0.800 105 S HN 0.204 nan 8.310 nan 0.000 0.484 106 V N 1.583 121.495 119.914 -0.003 0.000 2.379 106 V HA -0.054 4.108 4.120 0.070 0.000 0.245 106 V C 2.434 178.534 176.094 0.011 0.000 1.044 106 V CA 1.533 63.836 62.300 0.005 0.000 1.036 106 V CB -0.539 31.290 31.823 0.010 0.000 0.664 106 V HN 0.266 nan 8.190 nan 0.000 0.453 107 R N 1.322 121.829 120.500 0.011 0.000 2.105 107 R HA -0.128 4.255 4.340 0.070 0.000 0.239 107 R C 2.147 178.458 176.300 0.019 0.000 1.135 107 R CA 1.896 58.005 56.100 0.014 0.000 0.967 107 R CB -0.919 29.389 30.300 0.013 0.000 0.861 107 R HN 0.447 nan 8.270 nan 0.000 0.442 108 A N -0.394 122.438 122.820 0.019 0.000 1.908 108 A HA -0.196 4.166 4.320 0.070 0.000 0.218 108 A C 2.496 180.104 177.584 0.041 0.000 1.181 108 A CA 1.739 53.790 52.037 0.024 0.000 0.627 108 A CB -1.061 17.949 19.000 0.017 0.000 0.818 108 A HN 0.568 nan 8.150 nan 0.000 0.445 109 C N -0.913 118.412 119.300 0.042 0.000 2.446 109 C HA 0.021 4.523 4.460 0.070 0.000 0.277 109 C C 2.611 177.660 174.990 0.097 0.000 1.275 109 C CA 0.825 59.885 59.018 0.071 0.000 1.727 109 C CB -1.510 26.263 27.740 0.055 0.000 2.010 109 C HN 0.623 nan 8.230 nan 0.000 0.486 110 L N 1.358 122.614 121.223 0.055 0.000 2.083 110 L HA -0.153 4.230 4.340 0.070 0.000 0.209 110 L C 2.365 179.258 176.870 0.038 0.000 1.083 110 L CA 1.319 56.181 54.840 0.037 0.000 0.752 110 L CB -0.739 41.325 42.059 0.008 0.000 0.899 110 L HN 0.416 nan 8.230 nan 0.000 0.433 111 N N -0.234 118.490 118.700 0.040 0.000 2.120 111 N HA -0.142 4.640 4.740 0.070 0.000 0.188 111 N C 1.883 177.423 175.510 0.051 0.000 1.024 111 N CA 1.260 54.331 53.050 0.034 0.000 0.852 111 N CB -0.459 38.046 38.487 0.030 0.000 1.003 111 N HN 0.124 nan 8.380 nan 0.000 0.424 112 V N 1.574 121.544 119.914 0.093 0.000 2.358 112 V HA -0.145 4.017 4.120 0.070 0.000 0.246 112 V C 2.434 178.617 176.094 0.148 0.000 1.047 112 V CA 1.659 64.045 62.300 0.144 0.000 1.035 112 V CB -0.965 30.981 31.823 0.206 0.000 0.658 112 V HN 0.278 nan 8.190 nan 0.000 0.452 113 A N 0.162 123.076 122.820 0.158 0.000 1.908 113 A HA -0.274 4.088 4.320 0.070 0.000 0.218 113 A C 2.201 179.705 177.584 -0.133 0.000 1.181 113 A CA 2.181 54.180 52.037 -0.063 0.000 0.627 113 A CB -0.499 18.506 19.000 0.009 0.000 0.818 113 A HN 0.571 nan 8.150 nan 0.000 0.445 114 E N 0.863 121.032 120.200 -0.052 0.000 2.051 114 E HA -0.224 4.168 4.350 0.070 0.000 0.192 114 E C 1.969 178.537 176.600 -0.053 0.000 0.991 114 E CA 1.891 58.258 56.400 -0.055 0.000 0.799 114 E CB -0.423 29.260 29.700 -0.028 0.000 0.748 114 E HN 0.812 nan 8.360 nan 0.000 0.449 115 E N -0.345 119.839 120.200 -0.026 0.000 2.150 115 E HA -0.170 4.222 4.350 0.070 0.000 0.193 115 E C 1.786 178.366 176.600 -0.034 0.000 0.985 115 E CA 1.281 57.670 56.400 -0.017 0.000 0.814 115 E CB -0.321 29.385 29.700 0.010 0.000 0.752 115 E HN 0.327 nan 8.360 nan 0.000 0.466 116 M N 0.336 119.899 119.600 -0.062 0.000 2.428 116 M HA 0.227 4.749 4.480 0.070 0.000 0.239 116 M C 0.773 176.962 176.300 -0.186 0.000 1.121 116 M CA 0.518 55.760 55.300 -0.096 0.000 1.019 116 M CB 0.941 33.510 32.600 -0.051 0.000 1.485 116 M HN 0.339 nan 8.290 nan 0.000 0.484 117 G N 2.310 110.999 108.800 -0.185 0.000 2.295 117 G HA2 -0.216 3.786 3.960 0.070 0.000 0.287 117 G HA3 -0.216 3.786 3.960 0.070 0.000 0.287 117 G C -0.122 174.613 174.900 -0.275 0.000 1.055 117 G CA 0.057 45.046 45.100 -0.184 0.000 0.922 117 G HN 0.363 nan 8.290 nan 0.000 0.503 118 R N -0.709 119.526 120.500 -0.441 0.000 3.045 118 R HA 0.727 5.109 4.340 0.070 0.000 0.245 118 R C -0.017 176.068 176.300 -0.359 0.000 1.333 118 R CA -0.740 55.028 56.100 -0.554 0.000 1.036 118 R CB 0.778 30.280 30.300 -1.330 0.000 1.340 118 R HN 0.444 nan 8.270 nan 0.000 0.488 119 E N 0.157 120.242 120.200 -0.191 0.000 2.312 119 E HA 0.497 4.889 4.350 0.070 0.000 0.267 119 E C -0.950 175.755 176.600 0.175 0.000 0.894 119 E CA -1.011 55.382 56.400 -0.011 0.000 0.773 119 E CB 2.826 32.541 29.700 0.026 0.000 1.241 119 E HN 0.028 nan 8.360 nan 0.000 0.432 120 V N 2.343 122.316 119.914 0.098 0.000 2.459 120 V HA 0.381 4.543 4.120 0.070 0.000 0.295 120 V C -0.968 175.145 176.094 0.032 0.000 1.029 120 V CA -0.544 61.837 62.300 0.136 0.000 0.874 120 V CB 0.804 32.661 31.823 0.055 0.000 0.985 120 V HN 0.528 nan 8.190 nan 0.000 0.438 121 F N 4.606 124.526 119.950 -0.051 0.000 2.426 121 F HA 0.541 5.109 4.527 0.068 0.000 0.348 121 F C -0.158 175.575 175.800 -0.111 0.000 1.124 121 F CA -0.629 57.321 58.000 -0.083 0.000 1.008 121 F CB 1.811 40.796 39.000 -0.024 0.000 1.139 121 F HN 0.310 nan 8.300 nan 0.000 0.452 122 L N 5.900 127.060 121.223 -0.104 0.000 2.260 122 L HA 0.442 4.824 4.340 0.070 0.000 0.289 122 L C -0.927 175.998 176.870 0.090 0.000 1.057 122 L CA -0.633 54.180 54.840 -0.046 0.000 0.811 122 L CB 0.789 42.757 42.059 -0.153 0.000 1.184 122 L HN 0.527 nan 8.230 nan 0.000 0.429 123 L N 5.146 126.420 121.223 0.085 0.000 2.342 123 L HA 0.308 4.691 4.340 0.070 0.000 0.285 123 L C 1.226 178.206 176.870 0.184 0.000 1.095 123 L CA 0.777 55.677 54.840 0.099 0.000 0.843 123 L CB 0.662 42.687 42.059 -0.057 0.000 1.201 123 L HN 0.900 nan 8.230 nan 0.000 0.445 124 T N 0.808 115.488 114.554 0.210 0.000 3.044 124 T HA 0.194 4.586 4.350 0.070 0.000 0.255 124 T C 0.550 175.368 174.700 0.198 0.000 1.073 124 T CA 0.352 62.580 62.100 0.214 0.000 1.125 124 T CB 0.054 69.037 68.868 0.193 0.000 0.908 124 T HN 0.611 nan 8.240 nan 0.000 0.480 125 E N -0.459 119.848 120.200 0.179 0.000 2.375 125 E HA 0.533 4.925 4.350 0.070 0.000 0.280 125 E C -1.670 175.027 176.600 0.161 0.000 0.972 125 E CA -0.771 55.723 56.400 0.156 0.000 0.782 125 E CB 1.901 31.656 29.700 0.092 0.000 1.229 125 E HN 0.217 nan 8.360 nan 0.000 0.439 126 M N 1.307 121.014 119.600 0.179 0.000 2.705 126 M HA 0.462 4.984 4.480 0.070 0.000 0.311 126 M C 0.832 177.216 176.300 0.140 0.000 1.214 126 M CA -0.475 54.956 55.300 0.219 0.000 0.920 126 M CB 1.825 34.669 32.600 0.407 0.000 1.687 126 M HN 0.711 nan 8.290 nan 0.000 0.481 127 G N -0.752 108.153 108.800 0.176 0.000 3.277 127 G HA2 0.086 4.088 3.960 0.070 0.000 0.243 127 G HA3 0.086 4.088 3.960 0.070 0.000 0.243 127 G C 0.240 175.194 174.900 0.090 0.000 1.107 127 G CA -0.246 44.910 45.100 0.093 0.000 0.771 127 G HN 0.788 nan 8.290 nan 0.000 0.544 128 H N -0.421 118.672 119.070 0.038 0.000 2.546 128 H HA 0.314 4.912 4.556 0.070 0.000 0.365 128 H C -1.994 173.343 175.328 0.016 0.000 1.220 128 H CA -2.079 53.987 56.048 0.029 0.000 1.386 128 H CB 0.691 30.477 29.762 0.040 0.000 1.510 128 H HN -0.175 nan 8.280 nan 0.000 0.591 129 P HA -0.123 nan 4.420 nan 0.000 0.216 129 P C 1.735 178.912 177.300 -0.205 0.000 1.153 129 P CA 2.380 65.420 63.100 -0.100 0.000 0.858 129 P CB -0.399 31.292 31.700 -0.014 0.000 0.789 130 G N -0.214 108.469 108.800 -0.194 0.000 2.498 130 G HA2 -0.217 3.785 3.960 0.070 0.000 0.219 130 G HA3 -0.217 3.785 3.960 0.070 0.000 0.219 130 G C 1.561 176.258 174.900 -0.339 0.000 1.119 130 G CA 0.713 45.714 45.100 -0.164 0.000 0.766 130 G HN 0.349 nan 8.290 nan 0.000 0.552 131 A N 0.846 123.232 122.820 -0.722 0.000 2.070 131 A HA -0.000 4.362 4.320 0.070 0.000 0.220 131 A C 2.088 179.540 177.584 -0.220 0.000 1.159 131 A CA 1.662 53.448 52.037 -0.418 0.000 0.656 131 A CB -0.260 18.498 19.000 -0.405 0.000 0.800 131 A HN 0.500 nan 8.150 nan 0.000 0.453 132 E N -0.529 119.535 120.200 -0.227 0.000 2.204 132 E HA -0.140 4.253 4.350 0.070 0.000 0.194 132 E C 1.933 178.392 176.600 -0.234 0.000 0.989 132 E CA 1.120 57.412 56.400 -0.180 0.000 0.824 132 E CB -0.277 29.330 29.700 -0.156 0.000 0.756 132 E HN 0.689 nan 8.360 nan 0.000 0.477 133 M N -0.579 118.818 119.600 -0.337 0.000 2.086 133 M HA -0.137 4.385 4.480 0.070 0.000 0.261 133 M C 1.177 176.964 176.300 -0.856 0.000 1.067 133 M CA 1.796 56.700 55.300 -0.661 0.000 1.116 133 M CB -0.009 32.084 32.600 -0.845 0.000 1.348 133 M HN 0.132 nan 8.290 nan 0.000 0.407 134 F N -2.116 117.781 119.950 -0.088 0.000 2.570 134 F HA 0.258 4.786 4.527 0.002 0.000 0.290 134 F C 1.779 177.528 175.800 -0.084 0.000 0.910 134 F CA -0.386 57.559 58.000 -0.092 0.000 1.119 134 F CB -0.326 38.593 39.000 -0.135 0.000 0.922 134 F HN -0.121 nan 8.300 nan 0.000 0.703 135 I N 0.584 121.206 120.570 0.086 0.000 2.179 135 I HA -0.322 3.890 4.170 0.070 0.000 0.242 135 I C 2.563 178.710 176.117 0.050 0.000 1.088 135 I CA 1.758 63.095 61.300 0.062 0.000 1.357 135 I CB -0.409 37.634 38.000 0.072 0.000 1.051 135 I HN 0.247 nan 8.210 nan 0.000 0.409 136 Q N 0.917 120.719 119.800 0.003 0.000 2.112 136 Q HA -0.207 4.175 4.340 0.070 0.000 0.206 136 Q C 2.147 178.150 176.000 0.005 0.000 0.987 136 Q CA 2.098 57.896 55.803 -0.007 0.000 0.858 136 Q CB -0.349 28.361 28.738 -0.046 0.000 0.905 136 Q HN 0.573 nan 8.270 nan 0.000 0.420 137 G N -0.854 107.951 108.800 0.007 0.000 2.509 137 G HA2 -0.057 3.946 3.960 0.070 0.000 0.218 137 G HA3 -0.057 3.946 3.960 0.070 0.000 0.218 137 G C 1.092 176.015 174.900 0.038 0.000 1.124 137 G CA 0.638 45.748 45.100 0.017 0.000 0.776 137 G HN 0.452 nan 8.290 nan 0.000 0.547 138 A N 0.044 122.899 122.820 0.058 0.000 2.288 138 A HA 0.698 5.060 4.320 0.070 0.000 0.216 138 A C 2.473 180.105 177.584 0.080 0.000 1.199 138 A CA 1.202 53.284 52.037 0.074 0.000 0.891 138 A CB -0.117 18.941 19.000 0.097 0.000 0.923 138 A HN 0.460 nan 8.150 nan 0.000 0.500 139 A N 1.035 123.898 122.820 0.073 0.000 1.892 139 A HA -0.254 4.109 4.320 0.070 0.000 0.218 139 A C 1.698 179.314 177.584 0.054 0.000 1.188 139 A CA 2.242 54.325 52.037 0.076 0.000 0.631 139 A CB -0.668 18.366 19.000 0.057 0.000 0.822 139 A HN 0.402 nan 8.150 nan 0.000 0.447 140 D N -1.019 119.398 120.400 0.028 0.000 2.123 140 D HA -0.148 4.534 4.640 0.070 0.000 0.196 140 D C 1.946 178.261 176.300 0.024 0.000 0.992 140 D CA 1.565 55.572 54.000 0.011 0.000 0.833 140 D CB -0.247 40.551 40.800 -0.002 0.000 0.954 140 D HN 0.748 nan 8.370 nan 0.000 0.455 141 E N -0.116 120.107 120.200 0.039 0.000 2.107 141 E HA -0.086 4.306 4.350 0.070 0.000 0.191 141 E C 2.145 178.785 176.600 0.066 0.000 0.982 141 E CA 0.415 56.843 56.400 0.046 0.000 0.809 141 E CB -0.018 29.710 29.700 0.047 0.000 0.756 141 E HN 0.243 nan 8.360 nan 0.000 0.459 142 I N 0.919 121.542 120.570 0.088 0.000 2.286 142 I HA -0.248 3.965 4.170 0.070 0.000 0.248 142 I C 2.521 178.714 176.117 0.128 0.000 1.115 142 I CA 0.956 62.326 61.300 0.117 0.000 1.392 142 I CB -0.293 37.799 38.000 0.154 0.000 1.065 142 I HN 0.196 nan 8.210 nan 0.000 0.418 143 A N 0.753 123.635 122.820 0.103 0.000 1.877 143 A HA -0.248 4.115 4.320 0.070 0.000 0.216 143 A C 2.416 180.042 177.584 0.070 0.000 1.186 143 A CA 1.753 53.843 52.037 0.088 0.000 0.620 143 A CB -0.633 18.358 19.000 -0.014 0.000 0.822 143 A HN 0.331 nan 8.150 nan 0.000 0.443 144 R N -0.830 119.695 120.500 0.041 0.000 2.105 144 R HA -0.141 4.241 4.340 0.070 0.000 0.239 144 R C 2.253 178.590 176.300 0.062 0.000 1.135 144 R CA 1.840 57.961 56.100 0.034 0.000 0.967 144 R CB -0.332 29.982 30.300 0.023 0.000 0.861 144 R HN 0.636 nan 8.270 nan 0.000 0.442 145 M N -0.321 119.324 119.600 0.076 0.000 2.117 145 M HA -0.084 4.438 4.480 0.070 0.000 0.262 145 M C 1.954 178.314 176.300 0.099 0.000 1.065 145 M CA 2.243 57.589 55.300 0.077 0.000 1.114 145 M CB -0.359 32.287 32.600 0.076 0.000 1.361 145 M HN 0.312 nan 8.290 nan 0.000 0.408 146 G N -0.156 108.737 108.800 0.154 0.000 2.440 146 G HA2 -0.181 3.821 3.960 0.070 0.000 0.218 146 G HA3 -0.181 3.821 3.960 0.070 0.000 0.218 146 G C 1.328 176.354 174.900 0.210 0.000 1.154 146 G CA 1.119 46.339 45.100 0.201 0.000 0.767 146 G HN 0.411 nan 8.290 nan 0.000 0.552 147 V N 1.266 121.308 119.914 0.214 0.000 2.343 147 V HA -0.193 3.969 4.120 0.070 0.000 0.247 147 V C 2.445 178.594 176.094 0.091 0.000 1.051 147 V CA 2.353 64.746 62.300 0.155 0.000 1.036 147 V CB -0.497 31.368 31.823 0.071 0.000 0.654 147 V HN 0.477 nan 8.190 nan 0.000 0.451 148 D N -0.095 120.348 120.400 0.071 0.000 2.144 148 D HA -0.143 4.539 4.640 0.070 0.000 0.199 148 D C 1.871 178.196 176.300 0.042 0.000 0.984 148 D CA 1.134 55.163 54.000 0.047 0.000 0.834 148 D CB -0.143 40.681 40.800 0.041 0.000 0.955 148 D HN 0.414 nan 8.370 nan 0.000 0.465 149 L N -1.100 120.152 121.223 0.048 0.000 2.552 149 L HA 0.203 4.585 4.340 0.070 0.000 0.227 149 L C 1.647 178.530 176.870 0.021 0.000 1.146 149 L CA 0.599 55.458 54.840 0.031 0.000 0.858 149 L CB -0.125 41.950 42.059 0.028 0.000 0.969 149 L HN 0.359 nan 8.230 nan 0.000 0.451 150 G N -0.197 108.623 108.800 0.034 0.000 2.141 150 G HA2 -0.231 3.771 3.960 0.070 0.000 0.231 150 G HA3 -0.231 3.771 3.960 0.070 0.000 0.231 150 G C 0.216 175.116 174.900 -0.001 0.000 0.984 150 G CA -0.074 45.038 45.100 0.021 0.000 0.660 150 G HN 0.065 nan 8.290 nan 0.000 0.525 151 V N 0.513 120.422 119.914 -0.009 0.000 2.655 151 V HA 0.251 4.414 4.120 0.070 0.000 0.300 151 V C 1.414 177.448 176.094 -0.100 0.000 1.044 151 V CA 1.269 63.481 62.300 -0.145 0.000 1.095 151 V CB 1.389 33.025 31.823 -0.311 0.000 0.952 151 V HN 0.421 nan 8.190 nan 0.000 0.485 152 K N 2.310 122.596 120.400 -0.191 0.000 2.412 152 K HA 0.262 4.624 4.320 0.070 0.000 0.202 152 K C -0.019 176.516 176.600 -0.107 0.000 1.102 152 K CA -0.077 56.182 56.287 -0.047 0.000 1.027 152 K CB 0.488 32.954 32.500 -0.058 0.000 0.931 152 K HN 0.596 nan 8.250 nan 0.000 0.557 153 N N 0.612 119.016 118.700 -0.493 0.000 2.314 153 N HA 0.309 5.092 4.740 0.070 0.000 0.294 153 N C -1.292 173.789 175.510 -0.715 0.000 1.029 153 N CA -0.313 52.349 53.050 -0.646 0.000 0.845 153 N CB 1.462 39.021 38.487 -1.547 0.000 1.321 153 N HN -0.074 nan 8.380 nan 0.000 0.481 154 Y N -0.504 119.737 120.300 -0.098 0.000 2.605 154 Y HA 0.566 5.156 4.550 0.066 0.000 0.343 154 Y C -0.190 175.804 175.900 0.156 0.000 1.036 154 Y CA -1.008 57.121 58.100 0.049 0.000 1.065 154 Y CB 1.907 40.378 38.460 0.018 0.000 1.288 154 Y HN 0.069 nan 8.280 nan 0.000 0.481 155 V N 1.295 121.388 119.914 0.298 0.000 2.531 155 V HA 0.873 5.035 4.120 0.070 0.000 0.301 155 V C -0.177 176.010 176.094 0.155 0.000 1.034 155 V CA -0.593 61.827 62.300 0.200 0.000 0.865 155 V CB 1.455 33.369 31.823 0.152 0.000 0.995 155 V HN 0.929 nan 8.190 nan 0.000 0.424 156 G N 4.168 113.033 108.800 0.109 0.000 2.619 156 G HA2 0.777 4.779 3.960 0.070 0.000 0.296 156 G HA3 0.777 4.779 3.960 0.070 0.000 0.296 156 G C -3.224 171.716 174.900 0.067 0.000 1.334 156 G CA -1.637 43.512 45.100 0.082 0.000 0.934 156 G HN 0.483 nan 8.290 nan 0.000 0.476 157 P HA 0.131 nan 4.420 nan 0.000 0.282 157 P C 0.719 178.047 177.300 0.047 0.000 1.274 157 P CA 0.023 63.156 63.100 0.055 0.000 0.770 157 P CB 1.967 33.699 31.700 0.053 0.000 0.867 158 S N 3.174 118.905 115.700 0.051 0.000 2.423 158 S HA -0.105 4.407 4.470 0.070 0.000 0.231 158 S C 1.702 176.330 174.600 0.046 0.000 1.014 158 S CA 1.949 60.181 58.200 0.054 0.000 0.965 158 S CB -0.956 62.270 63.200 0.043 0.000 0.785 158 S HN 0.622 nan 8.310 nan 0.000 0.495 159 T N -0.552 114.024 114.554 0.038 0.000 3.072 159 T HA 0.135 4.527 4.350 0.070 0.000 0.266 159 T C 0.790 175.501 174.700 0.018 0.000 1.127 159 T CA 0.253 62.370 62.100 0.028 0.000 1.107 159 T CB -0.183 68.702 68.868 0.028 0.000 0.910 159 T HN 0.177 nan 8.240 nan 0.000 0.513 160 R N 1.169 121.679 120.500 0.016 0.000 2.564 160 R HA 0.287 4.669 4.340 0.070 0.000 0.282 160 R C -2.545 173.749 176.300 -0.010 0.000 1.573 160 R CA -1.957 54.141 56.100 -0.003 0.000 1.588 160 R CB 1.088 31.379 30.300 -0.016 0.000 1.154 160 R HN 0.223 nan 8.270 nan 0.000 0.606 161 P HA -0.265 nan 4.420 nan 0.000 0.216 161 P C 1.398 178.635 177.300 -0.106 0.000 1.154 161 P CA 1.420 64.541 63.100 0.035 0.000 0.865 161 P CB 0.341 32.105 31.700 0.106 0.000 0.789 162 E N -0.220 119.929 120.200 -0.085 0.000 2.110 162 E HA -0.202 4.190 4.350 0.070 0.000 0.193 162 E C 1.815 178.314 176.600 -0.168 0.000 0.988 162 E CA 1.260 57.583 56.400 -0.128 0.000 0.804 162 E CB -0.790 28.867 29.700 -0.072 0.000 0.745 162 E HN 0.189 nan 8.360 nan 0.000 0.458 163 R N 0.407 120.834 120.500 -0.122 0.000 2.090 163 R HA 0.040 4.422 4.340 0.070 0.000 0.228 163 R C 2.521 178.733 176.300 -0.146 0.000 1.110 163 R CA 0.637 56.672 56.100 -0.108 0.000 0.973 163 R CB -1.052 29.213 30.300 -0.058 0.000 0.869 163 R HN 0.246 nan 8.270 nan 0.000 0.440 164 L N 0.896 122.021 121.223 -0.164 0.000 2.093 164 L HA -0.065 4.317 4.340 0.070 0.000 0.208 164 L C 2.379 179.012 176.870 -0.394 0.000 1.085 164 L CA 1.716 56.452 54.840 -0.173 0.000 0.755 164 L CB -0.705 41.321 42.059 -0.055 0.000 0.904 164 L HN 0.083 nan 8.230 nan 0.000 0.435 165 S N -0.877 114.363 115.700 -0.767 0.000 2.368 165 S HA -0.233 4.279 4.470 0.070 0.000 0.225 165 S C 2.265 176.587 174.600 -0.463 0.000 1.030 165 S CA 1.309 58.842 58.200 -1.112 0.000 0.999 165 S CB -0.322 62.136 63.200 -1.237 0.000 0.844 165 S HN 0.485 nan 8.310 nan 0.000 0.459 166 R N 0.923 121.238 120.500 -0.307 0.000 2.096 166 R HA 0.046 4.428 4.340 0.070 0.000 0.235 166 R C 2.136 178.343 176.300 -0.155 0.000 1.127 166 R CA 1.482 57.473 56.100 -0.182 0.000 0.968 166 R CB -1.174 29.047 30.300 -0.131 0.000 0.861 166 R HN 0.476 nan 8.270 nan 0.000 0.440 167 L N 0.601 121.728 121.223 -0.159 0.000 2.017 167 L HA -0.085 4.298 4.340 0.070 0.000 0.208 167 L C 2.265 179.035 176.870 -0.167 0.000 1.073 167 L CA 2.067 56.821 54.840 -0.143 0.000 0.745 167 L CB -0.734 41.262 42.059 -0.105 0.000 0.894 167 L HN 0.155 nan 8.230 nan 0.000 0.432 168 R N 0.296 120.711 120.500 -0.142 0.000 2.091 168 R HA -0.166 4.216 4.340 0.070 0.000 0.238 168 R C 2.066 178.316 176.300 -0.084 0.000 1.136 168 R CA 2.017 58.065 56.100 -0.086 0.000 0.959 168 R CB -0.585 29.724 30.300 0.014 0.000 0.856 168 R HN 0.616 nan 8.270 nan 0.000 0.437 169 E N -0.107 120.037 120.200 -0.092 0.000 2.051 169 E HA -0.177 4.215 4.350 0.070 0.000 0.192 169 E C 2.101 178.654 176.600 -0.079 0.000 0.991 169 E CA 1.723 58.082 56.400 -0.068 0.000 0.799 169 E CB -0.255 29.403 29.700 -0.069 0.000 0.748 169 E HN 0.368 nan 8.360 nan 0.000 0.449 170 I N 1.585 122.092 120.570 -0.106 0.000 2.163 170 I HA -0.255 3.957 4.170 0.070 0.000 0.243 170 I C 2.654 178.684 176.117 -0.145 0.000 1.085 170 I CA 1.178 62.412 61.300 -0.110 0.000 1.347 170 I CB -0.414 37.517 38.000 -0.116 0.000 1.044 170 I HN 0.208 nan 8.210 nan 0.000 0.408 171 I N -1.165 119.263 120.570 -0.236 0.000 3.251 171 I HA 0.317 4.529 4.170 0.070 0.000 0.277 171 I C 1.050 177.088 176.117 -0.131 0.000 1.268 171 I CA 0.422 61.542 61.300 -0.300 0.000 1.449 171 I CB -0.767 36.824 38.000 -0.681 0.000 1.083 171 I HN 0.252 nan 8.210 nan 0.000 0.464 172 G N 1.669 110.418 108.800 -0.085 0.000 2.781 172 G HA2 -0.202 3.801 3.960 0.070 0.000 0.683 172 G HA3 -0.202 3.801 3.960 0.070 0.000 0.683 172 G C 0.031 174.928 174.900 -0.005 0.000 1.390 172 G CA -0.059 45.023 45.100 -0.030 0.000 0.850 172 G HN 0.276 nan 8.290 nan 0.000 0.557 173 Q N -0.225 119.585 119.800 0.016 0.000 2.297 173 Q HA -0.022 4.361 4.340 0.070 0.000 0.204 173 Q C 1.918 177.950 176.000 0.053 0.000 0.962 173 Q CA 1.784 57.608 55.803 0.035 0.000 0.879 173 Q CB -0.049 28.709 28.738 0.034 0.000 0.947 173 Q HN 0.675 nan 8.270 nan 0.000 0.462 174 D N 0.436 120.866 120.400 0.050 0.000 2.234 174 D HA -0.007 4.675 4.640 0.070 0.000 0.205 174 D C 0.353 176.713 176.300 0.100 0.000 0.962 174 D CA 0.340 54.379 54.000 0.065 0.000 0.855 174 D CB 0.112 40.940 40.800 0.047 0.000 0.951 174 D HN -0.030 nan 8.370 nan 0.000 0.500 175 S N 0.161 115.924 115.700 0.105 0.000 2.584 175 S HA 0.138 4.650 4.470 0.070 0.000 0.270 175 S C -0.100 174.640 174.600 0.233 0.000 1.346 175 S CA -0.476 57.829 58.200 0.176 0.000 1.018 175 S CB 0.571 63.873 63.200 0.169 0.000 0.899 175 S HN 0.067 nan 8.310 nan 0.000 0.542 176 F N 2.429 122.428 119.950 0.082 0.000 2.408 176 F HA 0.631 5.200 4.527 0.071 0.000 0.344 176 F C -0.654 175.228 175.800 0.137 0.000 1.112 176 F CA -1.141 56.900 58.000 0.068 0.000 1.096 176 F CB 0.837 39.832 39.000 -0.008 0.000 1.129 176 F HN 0.329 nan 8.300 nan 0.000 0.486 177 L N 8.493 129.505 121.223 -0.353 0.000 2.409 177 L HA 0.634 5.017 4.340 0.070 0.000 0.272 177 L C -1.213 175.477 176.870 -0.301 0.000 0.980 177 L CA -0.672 54.067 54.840 -0.168 0.000 0.826 177 L CB 1.504 43.539 42.059 -0.040 0.000 1.268 177 L HN 0.566 nan 8.230 nan 0.000 0.407 178 I N 0.899 121.417 120.570 -0.087 0.000 2.693 178 I HA 0.836 5.048 4.170 0.070 0.000 0.303 178 I C -0.691 175.434 176.117 0.013 0.000 1.025 178 I CA -0.579 60.682 61.300 -0.066 0.000 1.086 178 I CB 2.191 40.193 38.000 0.004 0.000 1.268 178 I HN 0.621 nan 8.210 nan 0.000 0.440 179 S N 5.745 121.448 115.700 0.005 0.000 2.672 179 S HA 0.656 5.168 4.470 0.070 0.000 0.291 179 S C -2.820 171.795 174.600 0.024 0.000 1.145 179 S CA -1.097 57.120 58.200 0.028 0.000 1.013 179 S CB 1.821 65.044 63.200 0.038 0.000 1.017 179 S HN 0.664 nan 8.310 nan 0.000 0.487 180 P HA 0.596 nan 4.420 nan 0.000 0.284 180 P C 0.528 177.849 177.300 0.035 0.000 1.287 180 P CA 0.086 63.203 63.100 0.028 0.000 0.824 180 P CB 1.203 32.921 31.700 0.030 0.000 1.180 181 G N -1.503 107.315 108.800 0.030 0.000 2.184 181 G HA2 -0.148 3.854 3.960 0.070 0.000 0.206 181 G HA3 -0.148 3.854 3.960 0.070 0.000 0.206 181 G C -0.252 174.658 174.900 0.016 0.000 0.995 181 G CA -0.197 44.921 45.100 0.030 0.000 0.651 181 G HN 0.485 nan 8.290 nan 0.000 0.511 182 V N 0.934 120.853 119.914 0.008 0.000 2.530 182 V HA 0.650 4.812 4.120 0.070 0.000 0.282 182 V C 1.535 177.618 176.094 -0.019 0.000 1.048 182 V CA 1.336 63.634 62.300 -0.003 0.000 0.997 182 V CB 0.569 32.390 31.823 -0.005 0.000 0.987 182 V HN 1.973 nan 8.190 nan 0.000 0.477 183 G N 4.822 113.608 108.800 -0.022 0.000 3.076 183 G HA2 -0.183 3.819 3.960 0.070 0.000 0.256 183 G HA3 -0.183 3.819 3.960 0.070 0.000 0.256 183 G C 1.143 176.021 174.900 -0.036 0.000 1.589 183 G CA 0.301 45.379 45.100 -0.037 0.000 1.044 183 G HN 1.332 nan 8.290 nan 0.000 0.563 184 A N -0.097 122.693 122.820 -0.050 0.000 1.917 184 A HA -0.071 4.291 4.320 0.070 0.000 0.219 184 A C 2.199 179.772 177.584 -0.019 0.000 1.182 184 A CA 2.653 54.663 52.037 -0.045 0.000 0.633 184 A CB -0.593 18.367 19.000 -0.066 0.000 0.819 184 A HN 0.779 nan 8.150 nan 0.000 0.448 185 Q N -2.084 117.711 119.800 -0.008 0.000 2.444 185 Q HA 0.272 4.655 4.340 0.070 0.000 0.206 185 Q C 1.214 177.220 176.000 0.008 0.000 0.948 185 Q CA 0.420 56.229 55.803 0.009 0.000 0.946 185 Q CB 0.187 28.940 28.738 0.025 0.000 1.027 185 Q HN 0.923 nan 8.270 nan 0.000 0.513 186 G N 0.196 108.996 108.800 0.000 0.000 2.213 186 G HA2 -0.220 3.783 3.960 0.070 0.000 0.226 186 G HA3 -0.220 3.783 3.960 0.070 0.000 0.226 186 G C 0.412 175.314 174.900 0.004 0.000 0.992 186 G CA -0.437 44.664 45.100 0.001 0.000 0.632 186 G HN 0.516 nan 8.290 nan 0.000 0.511 187 G N 0.184 108.988 108.800 0.008 0.000 2.441 187 G HA2 0.439 4.441 3.960 0.070 0.000 0.243 187 G HA3 0.439 4.441 3.960 0.070 0.000 0.243 187 G C -0.371 174.532 174.900 0.005 0.000 1.281 187 G CA 0.699 45.807 45.100 0.013 0.000 0.854 187 G HN 0.463 nan 8.290 nan 0.000 0.560 188 D N 1.908 122.312 120.400 0.008 0.000 2.225 188 D HA 0.370 5.052 4.640 0.070 0.000 0.248 188 D C -1.300 174.996 176.300 -0.007 0.000 1.096 188 D CA -1.698 52.300 54.000 -0.003 0.000 0.863 188 D CB 2.032 42.831 40.800 -0.003 0.000 1.156 188 D HN 0.034 nan 8.370 nan 0.000 0.450 189 P HA -0.076 nan 4.420 nan 0.000 0.213 189 P C 1.313 178.596 177.300 -0.028 0.000 1.170 189 P CA 1.413 64.500 63.100 -0.020 0.000 0.902 189 P CB 0.052 31.736 31.700 -0.026 0.000 0.789 190 G N -0.198 108.581 108.800 -0.035 0.000 2.446 190 G HA2 -0.277 3.725 3.960 0.070 0.000 0.217 190 G HA3 -0.277 3.725 3.960 0.070 0.000 0.217 190 G C 1.486 176.341 174.900 -0.074 0.000 1.168 190 G CA 0.840 45.909 45.100 -0.051 0.000 0.771 190 G HN 0.285 nan 8.290 nan 0.000 0.551 191 E N -0.251 119.917 120.200 -0.054 0.000 2.085 191 E HA -0.117 4.275 4.350 0.070 0.000 0.194 191 E C 2.781 179.343 176.600 -0.064 0.000 0.994 191 E CA 1.531 57.895 56.400 -0.059 0.000 0.801 191 E CB -0.183 29.517 29.700 0.001 0.000 0.743 191 E HN 0.373 nan 8.360 nan 0.000 0.453 192 T N 1.296 115.844 114.554 -0.010 0.000 2.821 192 T HA -0.072 4.320 4.350 0.070 0.000 0.267 192 T C 1.776 176.465 174.700 -0.017 0.000 1.046 192 T CA 0.658 62.781 62.100 0.038 0.000 1.139 192 T CB -0.069 68.821 68.868 0.037 0.000 0.871 192 T HN 0.107 nan 8.240 nan 0.000 0.454 193 L N 0.581 121.762 121.223 -0.070 0.000 2.622 193 L HA 0.073 4.455 4.340 0.070 0.000 0.233 193 L C 2.555 179.319 176.870 -0.176 0.000 1.156 193 L CA 0.561 55.349 54.840 -0.087 0.000 0.866 193 L CB -0.366 41.655 42.059 -0.063 0.000 0.980 193 L HN 0.180 nan 8.230 nan 0.000 0.448 194 R N -0.780 119.507 120.500 -0.355 0.000 2.148 194 R HA -0.073 4.309 4.340 0.070 0.000 0.223 194 R C 1.426 177.310 176.300 -0.694 0.000 1.088 194 R CA 1.247 56.970 56.100 -0.629 0.000 0.985 194 R CB 0.029 29.698 30.300 -1.051 0.000 0.880 194 R HN 0.281 nan 8.270 nan 0.000 0.451 195 F N -0.896 119.041 119.950 -0.022 0.000 2.619 195 F HA 0.370 4.942 4.527 0.075 0.000 0.281 195 F C 0.906 176.680 175.800 -0.043 0.000 1.065 195 F CA -0.649 57.334 58.000 -0.029 0.000 1.304 195 F CB -0.180 38.803 39.000 -0.028 0.000 1.059 195 F HN -0.180 nan 8.300 nan 0.000 0.648 196 A N 0.539 123.419 122.820 0.101 0.000 2.304 196 A HA 0.305 4.667 4.320 0.070 0.000 0.301 196 A C 0.836 178.385 177.584 -0.058 0.000 1.132 196 A CA -0.347 51.693 52.037 0.004 0.000 0.819 196 A CB 0.256 19.258 19.000 0.002 0.000 1.094 196 A HN 0.228 nan 8.150 nan 0.000 0.492 197 D N 0.431 120.737 120.400 -0.158 0.000 2.183 197 D HA 0.170 4.852 4.640 0.070 0.000 0.203 197 D C 0.690 176.937 176.300 -0.088 0.000 0.969 197 D CA 1.882 55.798 54.000 -0.141 0.000 0.842 197 D CB 0.265 40.865 40.800 -0.333 0.000 0.957 197 D HN 0.675 nan 8.370 nan 0.000 0.484 198 A N 0.467 123.201 122.820 -0.142 0.000 2.572 198 A HA 0.581 4.944 4.320 0.070 0.000 0.295 198 A C -0.750 176.813 177.584 -0.035 0.000 1.072 198 A CA -0.792 51.222 52.037 -0.039 0.000 0.691 198 A CB 1.278 20.297 19.000 0.030 0.000 1.291 198 A HN 0.111 nan 8.150 nan 0.000 0.404 199 I N -0.689 119.877 120.570 -0.006 0.000 2.498 199 I HA 0.732 4.945 4.170 0.070 0.000 0.301 199 I C -0.782 175.338 176.117 0.005 0.000 0.984 199 I CA -0.788 60.511 61.300 -0.002 0.000 1.204 199 I CB 1.442 39.441 38.000 -0.002 0.000 1.362 199 I HN 0.464 nan 8.210 nan 0.000 0.471 200 I N 5.381 125.954 120.570 0.004 0.000 2.377 200 I HA 0.473 4.685 4.170 0.070 0.000 0.293 200 I C -0.682 175.440 176.117 0.009 0.000 0.987 200 I CA -0.833 60.471 61.300 0.007 0.000 1.185 200 I CB 1.909 39.909 38.000 0.001 0.000 1.341 200 I HN 0.354 nan 8.210 nan 0.000 0.455 201 V N 5.402 125.324 119.914 0.013 0.000 2.577 201 V HA 0.562 4.724 4.120 0.070 0.000 0.303 201 V C 0.435 176.542 176.094 0.021 0.000 1.042 201 V CA -0.334 61.967 62.300 0.000 0.000 0.872 201 V CB 1.370 33.184 31.823 -0.016 0.000 0.998 201 V HN 0.966 nan 8.190 nan 0.000 0.423 202 G N 3.002 111.797 108.800 -0.009 0.000 2.583 202 G HA2 0.134 4.136 3.960 0.070 0.000 0.214 202 G HA3 0.134 4.136 3.960 0.070 0.000 0.214 202 G C 1.064 175.677 174.900 -0.477 0.000 2.072 202 G CA -0.135 44.974 45.100 0.016 0.000 0.745 202 G HN 0.538 nan 8.290 nan 0.000 0.762 203 R N 0.562 120.600 120.500 -0.769 0.000 2.119 203 R HA -0.102 4.280 4.340 0.070 0.000 0.246 203 R C 2.834 178.829 176.300 -0.508 0.000 1.146 203 R CA 1.754 57.270 56.100 -0.974 0.000 0.962 203 R CB -0.463 29.547 30.300 -0.484 0.000 0.863 203 R HN 0.306 nan 8.270 nan 0.000 0.442 204 S N 0.210 115.741 115.700 -0.281 0.000 2.440 204 S HA -0.107 4.405 4.470 0.070 0.000 0.238 204 S C 1.770 176.286 174.600 -0.140 0.000 1.010 204 S CA 1.051 59.152 58.200 -0.165 0.000 0.972 204 S CB -0.078 63.057 63.200 -0.108 0.000 0.774 204 S HN 0.265 nan 8.310 nan 0.000 0.501 205 I N -0.338 120.139 120.570 -0.154 0.000 2.900 205 I HA -0.004 4.209 4.170 0.070 0.000 0.251 205 I C 2.035 178.151 176.117 -0.001 0.000 1.102 205 I CA 0.463 61.727 61.300 -0.061 0.000 1.457 205 I CB -0.323 37.674 38.000 -0.006 0.000 1.285 205 I HN 0.358 nan 8.210 nan 0.000 0.459 206 Y N 0.869 121.172 120.300 0.006 0.000 2.571 206 Y HA 0.144 4.736 4.550 0.069 0.000 0.294 206 Y C 1.617 177.525 175.900 0.014 0.000 1.141 206 Y CA 0.710 58.818 58.100 0.014 0.000 1.308 206 Y CB -0.851 37.624 38.460 0.025 0.000 1.002 206 Y HN 0.065 nan 8.280 nan 0.000 0.551 207 L N 0.402 121.615 121.223 -0.017 0.000 2.693 207 L HA 0.476 4.858 4.340 0.070 0.000 0.235 207 L C 1.250 178.123 176.870 0.006 0.000 1.127 207 L CA -0.183 54.673 54.840 0.028 0.000 0.914 207 L CB -0.183 41.837 42.059 -0.064 0.000 1.193 207 L HN 0.258 nan 8.230 nan 0.000 0.502 208 A N -0.000 122.815 122.820 -0.009 0.000 2.386 208 A HA 0.058 4.420 4.320 0.070 0.000 0.248 208 A C 0.753 178.345 177.584 0.014 0.000 1.082 208 A CA -0.283 51.749 52.037 -0.008 0.000 0.789 208 A CB 0.294 19.281 19.000 -0.021 0.000 1.025 208 A HN 0.142 nan 8.150 nan 0.000 0.490 209 D N 0.141 120.547 120.400 0.009 0.000 2.182 209 D HA -0.093 4.589 4.640 0.070 0.000 0.201 209 D C 0.173 176.484 176.300 0.019 0.000 0.986 209 D CA 1.612 55.621 54.000 0.015 0.000 0.847 209 D CB 0.104 40.909 40.800 0.010 0.000 0.942 209 D HN 0.508 nan 8.370 nan 0.000 0.467 210 N N -0.636 118.073 118.700 0.014 0.000 2.664 210 N HA 0.151 4.934 4.740 0.070 0.000 0.257 210 N C -2.287 173.233 175.510 0.017 0.000 1.108 210 N CA -1.808 51.254 53.050 0.020 0.000 0.822 210 N CB 1.840 40.337 38.487 0.017 0.000 1.199 210 N HN -0.284 nan 8.380 nan 0.000 0.529 211 P HA -0.112 nan 4.420 nan 0.000 0.216 211 P C 0.963 178.277 177.300 0.024 0.000 1.150 211 P CA 1.330 64.448 63.100 0.029 0.000 0.843 211 P CB 0.386 32.119 31.700 0.055 0.000 0.787 212 A N -0.128 122.729 122.820 0.062 0.000 1.902 212 A HA -0.105 4.257 4.320 0.070 0.000 0.217 212 A C 2.315 179.893 177.584 -0.009 0.000 1.181 212 A CA 2.045 54.163 52.037 0.135 0.000 0.623 212 A CB -1.561 17.567 19.000 0.214 0.000 0.818 212 A HN 0.202 nan 8.150 nan 0.000 0.443 213 A N -0.240 122.574 122.820 -0.010 0.000 1.930 213 A HA 0.210 4.572 4.320 0.070 0.000 0.217 213 A C 2.474 179.995 177.584 -0.105 0.000 1.175 213 A CA 1.924 53.930 52.037 -0.052 0.000 0.627 213 A CB -0.907 18.082 19.000 -0.019 0.000 0.815 213 A HN 0.992 nan 8.150 nan 0.000 0.443 214 A N -0.043 122.726 122.820 -0.085 0.000 1.873 214 A HA 0.181 4.544 4.320 0.070 0.000 0.215 214 A C 2.513 180.008 177.584 -0.148 0.000 1.186 214 A CA 2.031 54.012 52.037 -0.094 0.000 0.616 214 A CB -1.030 17.931 19.000 -0.065 0.000 0.823 214 A HN 1.010 nan 8.150 nan 0.000 0.442 215 A N -0.076 122.627 122.820 -0.196 0.000 1.877 215 A HA 0.149 4.511 4.320 0.070 0.000 0.216 215 A C 2.523 179.821 177.584 -0.477 0.000 1.186 215 A CA 2.176 54.041 52.037 -0.288 0.000 0.620 215 A CB -1.091 17.747 19.000 -0.270 0.000 0.822 215 A HN 1.086 nan 8.150 nan 0.000 0.443 216 A N -0.493 121.918 122.820 -0.683 0.000 1.908 216 A HA 0.086 4.448 4.320 0.070 0.000 0.218 216 A C 2.412 179.836 177.584 -0.267 0.000 1.181 216 A CA 2.028 53.702 52.037 -0.604 0.000 0.627 216 A CB -1.400 17.343 19.000 -0.429 0.000 0.818 216 A HN 0.748 nan 8.150 nan 0.000 0.445 217 G N -0.046 108.639 108.800 -0.192 0.000 2.418 217 G HA2 -0.176 3.826 3.960 0.070 0.000 0.217 217 G HA3 -0.176 3.826 3.960 0.070 0.000 0.217 217 G C 1.527 176.367 174.900 -0.101 0.000 1.158 217 G CA 1.104 46.136 45.100 -0.115 0.000 0.771 217 G HN 0.485 nan 8.290 nan 0.000 0.545 218 I N 0.584 121.085 120.570 -0.115 0.000 2.179 218 I HA -0.137 4.075 4.170 0.070 0.000 0.242 218 I C 2.635 178.706 176.117 -0.077 0.000 1.088 218 I CA 0.873 62.122 61.300 -0.085 0.000 1.357 218 I CB -0.189 37.761 38.000 -0.083 0.000 1.051 218 I HN 0.141 nan 8.210 nan 0.000 0.409 219 I N 0.465 120.974 120.570 -0.102 0.000 2.286 219 I HA -0.263 3.949 4.170 0.070 0.000 0.248 219 I C 2.534 178.623 176.117 -0.047 0.000 1.115 219 I CA 1.191 62.451 61.300 -0.066 0.000 1.392 219 I CB -0.322 37.634 38.000 -0.074 0.000 1.065 219 I HN 0.233 nan 8.210 nan 0.000 0.418 220 E N 1.293 121.457 120.200 -0.060 0.000 2.153 220 E HA -0.204 4.188 4.350 0.070 0.000 0.194 220 E C 2.177 178.758 176.600 -0.031 0.000 0.988 220 E CA 1.649 58.026 56.400 -0.038 0.000 0.811 220 E CB -0.095 29.580 29.700 -0.043 0.000 0.746 220 E HN 0.480 nan 8.360 nan 0.000 0.466 221 S N -0.101 115.576 115.700 -0.038 0.000 2.515 221 S HA -0.084 4.428 4.470 0.070 0.000 0.231 221 S C 1.599 176.182 174.600 -0.028 0.000 0.987 221 S CA 0.724 58.905 58.200 -0.032 0.000 0.936 221 S CB -0.559 62.620 63.200 -0.035 0.000 0.766 221 S HN 0.515 nan 8.310 nan 0.000 0.528 222 I N -3.753 116.801 120.570 -0.027 0.000 3.817 222 I HA 0.499 4.711 4.170 0.070 0.000 0.325 222 I C 1.505 177.613 176.117 -0.015 0.000 1.550 222 I CA -0.617 60.669 61.300 -0.023 0.000 1.100 222 I CB 0.318 38.304 38.000 -0.023 0.000 1.216 222 I HN -0.098 nan 8.210 nan 0.000 0.481 223 K N 2.358 122.751 120.400 -0.012 0.000 2.044 223 K HA -0.216 4.146 4.320 0.070 0.000 0.210 223 K C 0.983 177.582 176.600 -0.003 0.000 1.049 223 K CA 2.175 58.460 56.287 -0.003 0.000 0.927 223 K CB -0.197 32.301 32.500 -0.002 0.000 0.713 223 K HN 0.457 nan 8.250 nan 0.000 0.443 224 D N 0.285 120.680 120.400 -0.008 0.000 2.310 224 D HA -0.056 4.626 4.640 0.070 0.000 0.212 224 D C 0.570 176.863 176.300 -0.011 0.000 0.965 224 D CA 0.419 54.413 54.000 -0.009 0.000 0.879 224 D CB 0.024 40.816 40.800 -0.013 0.000 0.921 224 D HN 0.057 nan 8.370 nan 0.000 0.510 225 L N 0.000 121.215 121.223 -0.013 0.000 2.949 225 L HA 0.000 4.382 4.340 0.070 0.000 0.249 225 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 225 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502