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 2r50_1_C DATA FIRST_RESID 12 DATA SEQUENCE VFGEEQEALV LKSWAVMKKD AANLGLRFFL KVFEIAPSAK QMFSFXXXXX DATA SEQUENCE XXLEKNPKLK THAMSVFVMT CEAAAQLRKA GKVTVRETTL KRLGATHLRY DATA SEQUENCE GVADGHFEVT GFALLETIKE ALPADMWSLE MKKAWAEAYS QLVAAIKREM DATA SEQUENCE KPDA 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.200 176.094 0.176 0.000 1.182 12 V CA 0.000 62.351 62.300 0.086 0.000 1.235 12 V CB 0.000 31.851 31.823 0.047 0.000 1.184 13 F N 2.752 122.683 119.950 -0.032 0.000 2.915 13 F HA 0.755 5.282 4.527 0.000 0.000 0.350 13 F C 0.577 176.353 175.800 -0.041 0.000 1.248 13 F CA 0.043 58.019 58.000 -0.040 0.000 1.084 13 F CB 1.604 40.575 39.000 -0.048 0.000 1.391 13 F HN 0.556 nan 8.300 nan 0.000 0.548 14 G N 3.062 111.761 108.800 -0.169 0.000 2.531 14 G HA2 0.305 4.265 3.960 -0.000 0.000 0.313 14 G HA3 0.305 4.265 3.960 -0.000 0.000 0.313 14 G C 0.389 175.209 174.900 -0.133 0.000 1.238 14 G CA -0.511 44.525 45.100 -0.107 0.000 0.994 14 G HN 0.689 nan 8.290 nan 0.000 0.493 15 E N -0.582 119.575 120.200 -0.072 0.000 2.204 15 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 15 E C 1.834 178.374 176.600 -0.099 0.000 0.990 15 E CA 1.073 57.441 56.400 -0.054 0.000 0.821 15 E CB 0.116 29.798 29.700 -0.030 0.000 0.750 15 E HN 0.464 nan 8.360 nan 0.000 0.477 16 E N 1.554 121.673 120.200 -0.134 0.000 2.058 16 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 16 E C 1.980 178.448 176.600 -0.220 0.000 0.997 16 E CA 1.510 57.821 56.400 -0.148 0.000 0.801 16 E CB -0.079 29.538 29.700 -0.138 0.000 0.746 16 E HN 0.166 nan 8.360 nan 0.000 0.450 17 Q N 0.404 119.966 119.800 -0.396 0.000 2.050 17 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 17 Q C 2.139 177.912 176.000 -0.378 0.000 0.980 17 Q CA 1.866 57.304 55.803 -0.608 0.000 0.840 17 Q CB -0.328 27.495 28.738 -1.526 0.000 0.898 17 Q HN 0.464 nan 8.270 nan 0.000 0.424 18 E N -0.245 119.823 120.200 -0.221 0.000 2.097 18 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 18 E C 1.756 178.332 176.600 -0.040 0.000 1.000 18 E CA 1.149 57.566 56.400 0.028 0.000 0.804 18 E CB -0.123 29.632 29.700 0.093 0.000 0.740 18 E HN 0.369 nan 8.360 nan 0.000 0.454 19 A N 1.024 123.807 122.820 -0.061 0.000 1.877 19 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 19 A C 2.231 179.804 177.584 -0.017 0.000 1.186 19 A CA 1.180 53.200 52.037 -0.029 0.000 0.620 19 A CB -0.666 18.314 19.000 -0.034 0.000 0.822 19 A HN 0.308 nan 8.150 nan 0.000 0.443 20 L N -0.548 120.644 121.223 -0.052 0.000 2.012 20 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 20 L C 2.569 179.446 176.870 0.011 0.000 1.073 20 L CA 1.278 56.110 54.840 -0.013 0.000 0.748 20 L CB -0.654 41.371 42.059 -0.058 0.000 0.891 20 L HN 0.256 nan 8.230 nan 0.000 0.431 21 V N 0.138 119.951 119.914 -0.167 0.000 2.295 21 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 21 V C 2.335 178.416 176.094 -0.022 0.000 1.049 21 V CA 1.791 63.835 62.300 -0.426 0.000 1.024 21 V CB -0.380 31.000 31.823 -0.739 0.000 0.648 21 V HN 0.346 nan 8.190 nan 0.000 0.447 22 L N -0.521 120.717 121.223 0.025 0.000 2.109 22 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 22 L C 2.531 179.517 176.870 0.193 0.000 1.086 22 L CA 1.566 56.493 54.840 0.145 0.000 0.760 22 L CB -0.588 41.523 42.059 0.088 0.000 0.910 22 L HN 0.277 nan 8.230 nan 0.000 0.437 23 K N 0.492 120.974 120.400 0.136 0.000 2.057 23 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 23 K C 2.402 179.106 176.600 0.174 0.000 1.049 23 K CA 1.681 58.042 56.287 0.124 0.000 0.931 23 K CB 0.018 32.569 32.500 0.085 0.000 0.714 23 K HN 0.334 nan 8.250 nan 0.000 0.440 24 S N 0.295 116.157 115.700 0.270 0.000 2.368 24 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 24 S C 1.951 176.784 174.600 0.388 0.000 1.029 24 S CA 0.740 59.150 58.200 0.350 0.000 0.988 24 S CB -1.120 62.420 63.200 0.566 0.000 0.838 24 S HN 0.602 nan 8.310 nan 0.000 0.462 25 W N 2.655 124.148 121.300 0.322 0.000 2.335 25 W HA -0.206 4.454 4.660 -0.000 0.000 0.311 25 W C 2.507 179.081 176.519 0.092 0.000 1.213 25 W CA 1.469 58.962 57.345 0.247 0.000 1.274 25 W CB -0.504 29.137 29.460 0.302 0.000 1.148 25 W HN 0.466 nan 8.180 nan 0.000 0.498 26 A N 0.401 123.228 122.820 0.013 0.000 1.940 26 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 26 A C 2.034 179.505 177.584 -0.189 0.000 1.176 26 A CA 2.256 54.200 52.037 -0.155 0.000 0.631 26 A CB -1.163 17.826 19.000 -0.018 0.000 0.814 26 A HN 0.194 nan 8.150 nan 0.000 0.446 27 V N -0.015 119.846 119.914 -0.088 0.000 2.233 27 V HA -0.354 3.766 4.120 -0.000 0.000 0.247 27 V C 2.678 178.662 176.094 -0.183 0.000 1.050 27 V CA 2.481 64.727 62.300 -0.089 0.000 1.010 27 V CB -0.745 31.072 31.823 -0.011 0.000 0.637 27 V HN 0.614 nan 8.190 nan 0.000 0.444 28 M N -0.455 119.012 119.600 -0.221 0.000 2.175 28 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 28 M C 2.291 178.265 176.300 -0.544 0.000 1.063 28 M CA 1.677 56.782 55.300 -0.325 0.000 1.119 28 M CB -0.617 31.818 32.600 -0.275 0.000 1.377 28 M HN 0.207 nan 8.290 nan 0.000 0.415 29 K N 1.040 120.904 120.400 -0.893 0.000 2.293 29 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 29 K C 0.500 176.825 176.600 -0.459 0.000 1.045 29 K CA 1.069 56.783 56.287 -0.956 0.000 0.933 29 K CB 0.074 31.902 32.500 -1.121 0.000 0.736 29 K HN 0.116 nan 8.250 nan 0.000 0.463 30 K N 1.612 121.813 120.400 -0.332 0.000 3.277 30 K HA -0.059 4.261 4.320 -0.000 0.000 0.291 30 K C -0.315 176.184 176.600 -0.168 0.000 0.994 30 K CA 0.526 56.693 56.287 -0.201 0.000 1.147 30 K CB -0.141 32.267 32.500 -0.152 0.000 1.185 30 K HN 0.262 nan 8.250 nan 0.000 0.422 31 D N -2.127 118.161 120.400 -0.187 0.000 4.308 31 D HA 0.031 4.671 4.640 -0.000 0.000 0.151 31 D C 0.773 176.987 176.300 -0.144 0.000 0.655 31 D CA 0.531 54.448 54.000 -0.138 0.000 0.650 31 D CB -0.601 40.125 40.800 -0.123 0.000 1.679 31 D HN 0.007 nan 8.370 nan 0.000 0.274 32 A N 0.408 123.124 122.820 -0.172 0.000 1.972 32 A HA 0.230 4.550 4.320 -0.000 0.000 0.219 32 A C 2.369 179.953 177.584 -0.001 0.000 1.169 32 A CA 2.076 54.034 52.037 -0.132 0.000 0.635 32 A CB -0.488 18.442 19.000 -0.117 0.000 0.810 32 A HN 0.447 nan 8.150 nan 0.000 0.446 33 A N 0.747 123.566 122.820 -0.003 0.000 1.828 33 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 33 A C 1.938 179.551 177.584 0.049 0.000 1.203 33 A CA 1.703 53.759 52.037 0.032 0.000 0.614 33 A CB -0.707 18.301 19.000 0.013 0.000 0.844 33 A HN 0.548 nan 8.150 nan 0.000 0.445 34 N N -0.341 118.372 118.700 0.022 0.000 2.309 34 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 34 N C 1.595 177.141 175.510 0.060 0.000 1.018 34 N CA 1.306 54.376 53.050 0.033 0.000 0.876 34 N CB -0.442 38.048 38.487 0.006 0.000 0.972 34 N HN 0.400 nan 8.380 nan 0.000 0.434 35 L N 1.111 122.357 121.223 0.039 0.000 2.046 35 L HA -0.017 4.322 4.340 -0.000 0.000 0.208 35 L C 2.122 179.151 176.870 0.265 0.000 1.077 35 L CA 1.662 56.539 54.840 0.063 0.000 0.747 35 L CB -0.904 41.099 42.059 -0.094 0.000 0.896 35 L HN 0.098 nan 8.230 nan 0.000 0.432 36 G N -0.794 108.179 108.800 0.289 0.000 2.403 36 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 36 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 36 G C 1.529 176.637 174.900 0.347 0.000 1.154 36 G CA 0.770 46.145 45.100 0.459 0.000 0.784 36 G HN 0.388 nan 8.290 nan 0.000 0.538 37 L N 0.742 122.090 121.223 0.208 0.000 2.017 37 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 37 L C 2.819 179.773 176.870 0.139 0.000 1.073 37 L CA 1.690 56.613 54.840 0.138 0.000 0.745 37 L CB -0.610 41.504 42.059 0.092 0.000 0.894 37 L HN 0.129 nan 8.230 nan 0.000 0.432 38 R N -1.477 119.115 120.500 0.152 0.000 2.081 38 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 38 R C 2.223 178.627 176.300 0.173 0.000 1.131 38 R CA 1.541 57.714 56.100 0.121 0.000 0.960 38 R CB -0.794 29.559 30.300 0.090 0.000 0.856 38 R HN 0.355 nan 8.270 nan 0.000 0.436 39 F N 1.023 121.017 119.950 0.073 0.000 2.043 39 F HA -0.232 4.295 4.527 0.000 0.000 0.297 39 F C 1.752 177.484 175.800 -0.114 0.000 1.118 39 F CA 1.466 59.482 58.000 0.026 0.000 1.202 39 F CB -0.703 38.417 39.000 0.199 0.000 0.965 39 F HN -0.119 nan 8.300 nan 0.000 0.482 40 F N -0.127 119.621 119.950 -0.338 0.000 2.615 40 F HA 0.029 4.556 4.527 -0.000 0.000 0.297 40 F C 2.300 177.658 175.800 -0.737 0.000 1.124 40 F CA 0.351 57.886 58.000 -0.775 0.000 1.451 40 F CB -0.529 37.922 39.000 -0.916 0.000 1.103 40 F HN -0.037 nan 8.300 nan 0.000 0.569 41 L N -0.297 120.815 121.223 -0.185 0.000 2.083 41 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 41 L C 2.539 179.360 176.870 -0.081 0.000 1.083 41 L CA 1.345 56.146 54.840 -0.064 0.000 0.752 41 L CB -0.347 41.728 42.059 0.026 0.000 0.899 41 L HN 0.010 nan 8.230 nan 0.000 0.433 42 K N -0.098 120.240 120.400 -0.104 0.000 2.097 42 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 42 K C 1.784 178.315 176.600 -0.116 0.000 1.050 42 K CA 1.259 57.511 56.287 -0.058 0.000 0.938 42 K CB -0.417 32.075 32.500 -0.013 0.000 0.718 42 K HN 0.049 nan 8.250 nan 0.000 0.442 43 V N 0.610 120.311 119.914 -0.355 0.000 2.343 43 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 43 V C 2.055 178.084 176.094 -0.107 0.000 1.051 43 V CA 1.943 63.990 62.300 -0.420 0.000 1.036 43 V CB -0.545 30.615 31.823 -1.105 0.000 0.654 43 V HN 0.268 nan 8.190 nan 0.000 0.451 44 F N -0.065 119.814 119.950 -0.118 0.000 2.456 44 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 44 F C 2.506 178.290 175.800 -0.027 0.000 1.104 44 F CA 0.988 58.955 58.000 -0.054 0.000 1.435 44 F CB 0.036 39.010 39.000 -0.043 0.000 1.078 44 F HN 0.232 nan 8.300 nan 0.000 0.546 45 E N 1.411 121.697 120.200 0.143 0.000 2.107 45 E HA -0.160 4.189 4.350 -0.000 0.000 0.191 45 E C 2.114 178.754 176.600 0.066 0.000 0.982 45 E CA 1.011 57.464 56.400 0.088 0.000 0.809 45 E CB -0.028 29.709 29.700 0.061 0.000 0.756 45 E HN 0.432 nan 8.360 nan 0.000 0.459 46 I N 0.624 121.229 120.570 0.059 0.000 2.333 46 I HA -0.064 4.106 4.170 -0.000 0.000 0.246 46 I C 0.983 177.123 176.117 0.039 0.000 1.106 46 I CA 0.777 62.099 61.300 0.036 0.000 1.411 46 I CB 0.201 38.218 38.000 0.029 0.000 1.082 46 I HN 0.056 nan 8.210 nan 0.000 0.420 47 A N 0.454 123.321 122.820 0.078 0.000 2.893 47 A HA 0.463 4.783 4.320 -0.000 0.000 0.333 47 A C -1.979 175.685 177.584 0.133 0.000 1.152 47 A CA -1.101 50.994 52.037 0.096 0.000 0.782 47 A CB -0.053 19.015 19.000 0.114 0.000 1.108 47 A HN -0.036 nan 8.150 nan 0.000 0.469 48 P HA -0.212 nan 4.420 nan 0.000 0.216 48 P C 1.891 179.180 177.300 -0.018 0.000 1.150 48 P CA 2.111 65.230 63.100 0.032 0.000 0.837 48 P CB 0.161 31.867 31.700 0.010 0.000 0.786 49 S N -0.316 115.397 115.700 0.021 0.000 2.440 49 S HA -0.159 4.311 4.470 -0.000 0.000 0.238 49 S C 1.981 176.596 174.600 0.024 0.000 1.010 49 S CA 1.157 59.367 58.200 0.016 0.000 0.972 49 S CB -1.382 61.847 63.200 0.050 0.000 0.774 49 S HN 0.146 nan 8.310 nan 0.000 0.501 50 A N 1.644 124.519 122.820 0.091 0.000 2.172 50 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 50 A C 2.134 179.760 177.584 0.071 0.000 1.154 50 A CA 1.128 53.240 52.037 0.126 0.000 0.701 50 A CB -0.484 18.707 19.000 0.317 0.000 0.789 50 A HN 0.654 nan 8.150 nan 0.000 0.465 51 K N -0.325 119.920 120.400 -0.258 0.000 2.148 51 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 51 K C 2.027 178.509 176.600 -0.197 0.000 1.050 51 K CA 1.556 57.508 56.287 -0.558 0.000 0.942 51 K CB -0.162 31.899 32.500 -0.731 0.000 0.724 51 K HN 0.633 nan 8.250 nan 0.000 0.446 52 Q N 0.422 120.144 119.800 -0.130 0.000 2.226 52 Q HA -0.062 4.277 4.340 -0.000 0.000 0.204 52 Q C 1.915 177.858 176.000 -0.094 0.000 0.975 52 Q CA 1.233 56.978 55.803 -0.096 0.000 0.866 52 Q CB -0.196 28.500 28.738 -0.071 0.000 0.915 52 Q HN 0.335 nan 8.270 nan 0.000 0.440 53 M N -0.096 119.434 119.600 -0.117 0.000 2.267 53 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 53 M C -0.290 175.721 176.300 -0.481 0.000 1.063 53 M CA 1.084 56.219 55.300 -0.275 0.000 1.090 53 M CB 0.014 32.320 32.600 -0.489 0.000 1.392 53 M HN 0.036 nan 8.290 nan 0.000 0.422 54 F N -0.593 119.118 119.950 -0.398 0.000 2.293 54 F HA 0.326 4.853 4.527 -0.000 0.000 0.370 54 F C 1.187 176.549 175.800 -0.730 0.000 1.090 54 F CA -0.673 56.864 58.000 -0.771 0.000 1.133 54 F CB 0.377 38.690 39.000 -1.145 0.000 1.360 54 F HN -0.174 nan 8.300 nan 0.000 0.489 55 S N 2.967 118.514 115.700 -0.253 0.000 2.355 55 S HA -0.005 4.465 4.470 -0.000 0.000 0.222 55 S C 0.735 175.406 174.600 0.119 0.000 1.031 55 S CA 0.240 58.423 58.200 -0.029 0.000 0.993 55 S CB -0.294 62.944 63.200 0.063 0.000 0.859 55 S HN 0.548 nan 8.310 nan 0.000 0.453 65 E N 0.624 120.849 120.200 0.043 0.000 3.935 65 E HA 0.235 4.584 4.350 -0.000 0.000 0.244 65 E C -0.232 176.405 176.600 0.063 0.000 1.295 65 E CA -0.323 56.108 56.400 0.051 0.000 1.728 65 E CB 0.686 30.410 29.700 0.040 0.000 1.750 65 E HN 0.206 nan 8.360 nan 0.000 0.721 66 K N 2.559 122.987 120.400 0.047 0.000 3.006 66 K HA 0.199 4.519 4.320 -0.000 0.000 0.262 66 K C -0.204 176.418 176.600 0.036 0.000 1.289 66 K CA -0.259 56.057 56.287 0.047 0.000 1.245 66 K CB -0.246 32.275 32.500 0.036 0.000 1.614 66 K HN 0.064 nan 8.250 nan 0.000 0.322 67 N N 2.076 120.805 118.700 0.049 0.000 2.412 67 N HA -0.029 4.711 4.740 -0.000 0.000 0.258 67 N C -1.808 173.692 175.510 -0.016 0.000 1.236 67 N CA -1.391 51.666 53.050 0.012 0.000 0.882 67 N CB 1.060 39.590 38.487 0.072 0.000 1.066 67 N HN 0.036 nan 8.380 nan 0.000 0.465 68 P HA -0.115 nan 4.420 nan 0.000 0.215 68 P C 1.232 178.496 177.300 -0.060 0.000 1.157 68 P CA 1.238 64.309 63.100 -0.048 0.000 0.863 68 P CB 0.304 31.969 31.700 -0.060 0.000 0.787 69 K N -0.368 119.938 120.400 -0.156 0.000 2.059 69 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 69 K C 1.951 178.581 176.600 0.049 0.000 1.050 69 K CA 1.151 57.361 56.287 -0.128 0.000 0.927 69 K CB -1.308 30.898 32.500 -0.490 0.000 0.714 69 K HN 0.144 nan 8.250 nan 0.000 0.447 70 L N 1.608 122.883 121.223 0.086 0.000 2.131 70 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 70 L C 2.289 179.119 176.870 -0.067 0.000 1.092 70 L CA 1.681 56.518 54.840 -0.005 0.000 0.759 70 L CB -0.514 41.542 42.059 -0.006 0.000 0.903 70 L HN 0.208 nan 8.230 nan 0.000 0.435 71 K N -1.035 119.368 120.400 0.006 0.000 2.025 71 K HA -0.151 4.168 4.320 -0.000 0.000 0.207 71 K C 1.873 178.521 176.600 0.081 0.000 1.049 71 K CA 1.912 58.229 56.287 0.050 0.000 0.933 71 K CB 0.040 32.572 32.500 0.054 0.000 0.714 71 K HN 0.254 nan 8.250 nan 0.000 0.438 72 T N 0.374 114.968 114.554 0.067 0.000 2.803 72 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 72 T C 1.597 176.348 174.700 0.084 0.000 1.052 72 T CA 1.209 63.356 62.100 0.077 0.000 1.136 72 T CB -0.364 68.537 68.868 0.055 0.000 0.864 72 T HN 0.365 nan 8.240 nan 0.000 0.467 73 H N 1.137 120.194 119.070 -0.022 0.000 2.299 73 H HA 0.048 4.603 4.556 -0.000 0.000 0.302 73 H C 2.473 177.746 175.328 -0.091 0.000 1.078 73 H CA 1.656 57.661 56.048 -0.071 0.000 1.323 73 H CB -0.336 29.310 29.762 -0.193 0.000 1.381 73 H HN 0.350 nan 8.280 nan 0.000 0.498 74 A N 1.357 124.172 122.820 -0.008 0.000 1.940 74 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 74 A C 2.511 180.342 177.584 0.413 0.000 1.176 74 A CA 1.895 54.040 52.037 0.179 0.000 0.631 74 A CB -0.468 18.689 19.000 0.261 0.000 0.814 74 A HN 0.363 nan 8.150 nan 0.000 0.446 75 M N -0.028 119.768 119.600 0.326 0.000 2.229 75 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 75 M C 2.264 178.704 176.300 0.232 0.000 1.063 75 M CA 1.541 57.062 55.300 0.367 0.000 1.114 75 M CB -1.762 31.004 32.600 0.277 0.000 1.387 75 M HN 0.398 nan 8.290 nan 0.000 0.420 76 S N 0.840 116.598 115.700 0.095 0.000 2.353 76 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 76 S C 2.222 176.846 174.600 0.040 0.000 1.035 76 S CA 1.433 59.647 58.200 0.024 0.000 1.025 76 S CB -0.587 62.564 63.200 -0.082 0.000 0.902 76 S HN 0.275 nan 8.310 nan 0.000 0.440 77 V N 1.341 121.280 119.914 0.043 0.000 2.231 77 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 77 V C 2.036 178.202 176.094 0.121 0.000 1.058 77 V CA 2.008 64.394 62.300 0.143 0.000 1.022 77 V CB -0.928 31.107 31.823 0.352 0.000 0.640 77 V HN 0.340 nan 8.190 nan 0.000 0.445 78 F N -0.116 119.893 119.950 0.099 0.000 2.069 78 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 78 F C 2.368 177.971 175.800 -0.328 0.000 1.113 78 F CA 1.767 59.677 58.000 -0.149 0.000 1.214 78 F CB -0.981 37.843 39.000 -0.294 0.000 0.978 78 F HN -0.102 nan 8.300 nan 0.000 0.474 79 V N -0.000 119.877 119.914 -0.062 0.000 2.295 79 V HA -0.349 3.771 4.120 -0.000 0.000 0.246 79 V C 2.354 178.400 176.094 -0.079 0.000 1.049 79 V CA 2.069 64.287 62.300 -0.138 0.000 1.024 79 V CB -0.576 31.259 31.823 0.020 0.000 0.648 79 V HN 0.318 nan 8.190 nan 0.000 0.447 80 M N -0.854 118.737 119.600 -0.016 0.000 2.296 80 M HA -0.137 4.343 4.480 -0.000 0.000 0.265 80 M C 2.176 178.457 176.300 -0.032 0.000 1.064 80 M CA 1.615 56.902 55.300 -0.022 0.000 1.109 80 M CB -0.663 31.931 32.600 -0.009 0.000 1.396 80 M HN 0.360 nan 8.290 nan 0.000 0.430 81 T N 0.191 114.759 114.554 0.023 0.000 2.746 81 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 81 T C 1.898 176.545 174.700 -0.087 0.000 1.039 81 T CA 1.302 63.432 62.100 0.051 0.000 1.142 81 T CB -0.395 68.652 68.868 0.297 0.000 0.866 81 T HN 0.472 nan 8.240 nan 0.000 0.444 82 C N 1.541 120.756 119.300 -0.141 0.000 2.413 82 C HA -0.072 4.388 4.460 -0.000 0.000 0.276 82 C C 2.711 177.609 174.990 -0.152 0.000 1.248 82 C CA 0.572 59.452 59.018 -0.230 0.000 1.742 82 C CB -1.067 26.513 27.740 -0.266 0.000 2.017 82 C HN 0.649 nan 8.230 nan 0.000 0.481 83 E N 1.203 121.337 120.200 -0.110 0.000 2.077 83 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 83 E C 2.370 178.898 176.600 -0.120 0.000 0.989 83 E CA 1.312 57.660 56.400 -0.086 0.000 0.800 83 E CB -0.303 29.362 29.700 -0.058 0.000 0.746 83 E HN 0.674 nan 8.360 nan 0.000 0.452 84 A N 1.722 124.456 122.820 -0.143 0.000 1.908 84 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 84 A C 2.433 179.836 177.584 -0.302 0.000 1.181 84 A CA 1.828 53.746 52.037 -0.198 0.000 0.627 84 A CB -0.806 18.079 19.000 -0.191 0.000 0.818 84 A HN 0.303 nan 8.150 nan 0.000 0.445 85 A N -0.051 122.586 122.820 -0.306 0.000 1.865 85 A HA 0.074 4.393 4.320 -0.000 0.000 0.217 85 A C 2.561 180.019 177.584 -0.209 0.000 1.191 85 A CA 2.545 54.355 52.037 -0.378 0.000 0.623 85 A CB -1.239 17.667 19.000 -0.157 0.000 0.826 85 A HN 1.206 nan 8.150 nan 0.000 0.444 86 A N -0.940 121.821 122.820 -0.098 0.000 1.940 86 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 86 A C 2.106 179.656 177.584 -0.057 0.000 1.176 86 A CA 1.834 53.850 52.037 -0.034 0.000 0.631 86 A CB -0.559 18.424 19.000 -0.028 0.000 0.814 86 A HN 0.697 nan 8.150 nan 0.000 0.446 87 Q N -0.628 119.106 119.800 -0.110 0.000 2.187 87 Q HA 0.082 4.422 4.340 -0.000 0.000 0.199 87 Q C 1.951 177.880 176.000 -0.117 0.000 0.957 87 Q CA 0.945 56.690 55.803 -0.097 0.000 0.857 87 Q CB -0.213 28.463 28.738 -0.102 0.000 0.929 87 Q HN 0.673 nan 8.270 nan 0.000 0.453 88 L N 0.268 121.361 121.223 -0.217 0.000 2.141 88 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 88 L C 2.646 179.495 176.870 -0.035 0.000 1.094 88 L CA 0.759 55.459 54.840 -0.233 0.000 0.763 88 L CB -0.360 41.318 42.059 -0.635 0.000 0.908 88 L HN 0.177 nan 8.230 nan 0.000 0.437 89 R N 0.948 121.486 120.500 0.063 0.000 2.062 89 R HA -0.161 4.179 4.340 -0.000 0.000 0.229 89 R C 2.200 178.537 176.300 0.062 0.000 1.128 89 R CA 1.606 57.802 56.100 0.160 0.000 0.960 89 R CB -0.070 30.347 30.300 0.195 0.000 0.855 89 R HN 0.113 nan 8.270 nan 0.000 0.432 90 K N 0.111 120.526 120.400 0.024 0.000 1.973 90 K HA -0.005 4.315 4.320 -0.000 0.000 0.210 90 K C 1.655 178.256 176.600 0.001 0.000 1.045 90 K CA 2.075 58.367 56.287 0.009 0.000 0.937 90 K CB -0.418 32.081 32.500 -0.002 0.000 0.721 90 K HN 0.201 nan 8.250 nan 0.000 0.438 91 A N -1.355 121.457 122.820 -0.013 0.000 2.308 91 A HA 0.342 4.662 4.320 -0.000 0.000 0.217 91 A C 1.323 178.895 177.584 -0.020 0.000 1.216 91 A CA 0.729 52.755 52.037 -0.018 0.000 0.864 91 A CB -0.188 18.796 19.000 -0.027 0.000 0.902 91 A HN 0.555 nan 8.150 nan 0.000 0.499 92 G N -0.093 108.697 108.800 -0.017 0.000 2.184 92 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 92 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 92 G C 0.159 175.035 174.900 -0.041 0.000 0.975 92 G CA 1.045 46.137 45.100 -0.014 0.000 0.642 92 G HN 1.228 nan 8.290 nan 0.000 0.536 93 K N -1.939 118.423 120.400 -0.064 0.000 2.571 93 K HA 0.680 5.000 4.320 -0.000 0.000 0.289 93 K C -0.668 175.870 176.600 -0.104 0.000 1.028 93 K CA -0.973 55.263 56.287 -0.084 0.000 0.895 93 K CB 1.238 33.702 32.500 -0.061 0.000 1.534 93 K HN 0.286 nan 8.250 nan 0.000 0.421 94 V N 1.962 121.807 119.914 -0.114 0.000 2.479 94 V HA 0.100 4.220 4.120 -0.000 0.000 0.281 94 V C 0.845 176.891 176.094 -0.080 0.000 1.031 94 V CA 0.479 62.711 62.300 -0.114 0.000 1.038 94 V CB 0.595 32.342 31.823 -0.126 0.000 0.981 94 V HN 0.995 nan 8.190 nan 0.000 0.478 95 T N 1.210 115.722 114.554 -0.070 0.000 3.215 95 T HA 0.242 4.592 4.350 -0.000 0.000 0.271 95 T C 0.185 174.860 174.700 -0.042 0.000 1.012 95 T CA -0.346 61.724 62.100 -0.050 0.000 0.899 95 T CB 0.010 68.853 68.868 -0.041 0.000 1.089 95 T HN 0.219 nan 8.240 nan 0.000 0.552 96 V N 2.829 122.714 119.914 -0.048 0.000 2.872 96 V HA 0.009 4.129 4.120 -0.000 0.000 0.302 96 V C 1.150 177.230 176.094 -0.024 0.000 1.166 96 V CA -0.108 62.170 62.300 -0.036 0.000 1.298 96 V CB -0.155 31.643 31.823 -0.041 0.000 0.894 96 V HN 0.552 nan 8.190 nan 0.000 0.509 97 R N 3.069 123.560 120.500 -0.014 0.000 2.486 97 R HA -0.095 4.245 4.340 -0.000 0.000 0.304 97 R C 1.543 177.839 176.300 -0.006 0.000 0.913 97 R CA 0.565 56.661 56.100 -0.007 0.000 1.124 97 R CB -0.193 30.108 30.300 0.000 0.000 0.891 97 R HN 0.877 nan 8.270 nan 0.000 0.410 98 E N 1.841 122.037 120.200 -0.007 0.000 2.219 98 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 98 E C 1.335 177.936 176.600 0.002 0.000 0.998 98 E CA 2.008 58.405 56.400 -0.006 0.000 0.818 98 E CB 0.287 29.983 29.700 -0.006 0.000 0.741 98 E HN 0.774 nan 8.360 nan 0.000 0.477 99 T N -2.885 111.672 114.554 0.006 0.000 2.812 99 T HA -0.074 4.276 4.350 -0.000 0.000 0.264 99 T C 1.989 176.700 174.700 0.018 0.000 1.042 99 T CA 1.512 63.619 62.100 0.012 0.000 1.140 99 T CB -0.550 68.325 68.868 0.012 0.000 0.870 99 T HN -0.006 nan 8.240 nan 0.000 0.445 100 T N 2.266 116.830 114.554 0.017 0.000 2.821 100 T HA 0.168 4.517 4.350 -0.000 0.000 0.267 100 T C 1.877 176.596 174.700 0.030 0.000 1.046 100 T CA 1.060 63.174 62.100 0.024 0.000 1.139 100 T CB -0.475 68.404 68.868 0.017 0.000 0.871 100 T HN 0.289 nan 8.240 nan 0.000 0.454 101 L N 0.365 121.598 121.223 0.016 0.000 2.083 101 L HA -0.099 4.240 4.340 -0.000 0.000 0.209 101 L C 2.526 179.415 176.870 0.033 0.000 1.083 101 L CA 1.400 56.249 54.840 0.014 0.000 0.752 101 L CB -0.391 41.662 42.059 -0.009 0.000 0.899 101 L HN 0.243 nan 8.230 nan 0.000 0.433 102 K N -0.477 119.941 120.400 0.031 0.000 2.167 102 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 102 K C 2.187 178.821 176.600 0.056 0.000 1.052 102 K CA 0.605 56.915 56.287 0.038 0.000 0.956 102 K CB -0.086 32.430 32.500 0.026 0.000 0.735 102 K HN 0.162 nan 8.250 nan 0.000 0.451 103 R N 1.422 121.956 120.500 0.056 0.000 2.075 103 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 103 R C 2.070 178.434 176.300 0.106 0.000 1.126 103 R CA 1.035 57.175 56.100 0.067 0.000 0.963 103 R CB -0.180 30.153 30.300 0.055 0.000 0.858 103 R HN 0.118 nan 8.270 nan 0.000 0.435 104 L N -0.262 121.042 121.223 0.135 0.000 2.017 104 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 104 L C 2.623 179.696 176.870 0.338 0.000 1.073 104 L CA 1.472 56.467 54.840 0.258 0.000 0.745 104 L CB -0.891 41.281 42.059 0.188 0.000 0.894 104 L HN 0.460 nan 8.230 nan 0.000 0.432 105 G N -0.335 108.579 108.800 0.190 0.000 2.440 105 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 105 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 105 G C 1.756 176.762 174.900 0.178 0.000 1.154 105 G CA 0.913 46.118 45.100 0.175 0.000 0.767 105 G HN 0.477 nan 8.290 nan 0.000 0.552 106 A N 0.135 123.033 122.820 0.129 0.000 1.873 106 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 106 A C 2.535 180.176 177.584 0.096 0.000 1.186 106 A CA 2.363 54.456 52.037 0.093 0.000 0.616 106 A CB -0.940 18.097 19.000 0.062 0.000 0.823 106 A HN 0.281 nan 8.150 nan 0.000 0.442 107 T N -0.404 114.206 114.554 0.093 0.000 2.684 107 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 107 T C 1.690 176.402 174.700 0.019 0.000 1.036 107 T CA 2.146 64.268 62.100 0.038 0.000 1.148 107 T CB -0.449 68.363 68.868 -0.093 0.000 0.863 107 T HN 0.737 nan 8.240 nan 0.000 0.436 108 H N -0.154 119.011 119.070 0.157 0.000 2.502 108 H HA 0.217 4.773 4.556 0.000 0.000 0.283 108 H C 1.857 177.260 175.328 0.125 0.000 1.015 108 H CA 0.313 56.442 56.048 0.136 0.000 1.298 108 H CB -0.148 29.719 29.762 0.175 0.000 1.411 108 H HN 0.093 nan 8.280 nan 0.000 0.556 109 L N 0.638 121.986 121.223 0.209 0.000 2.109 109 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 109 L C 2.367 179.271 176.870 0.056 0.000 1.086 109 L CA 1.467 56.385 54.840 0.131 0.000 0.760 109 L CB -0.379 41.742 42.059 0.105 0.000 0.910 109 L HN 0.073 nan 8.230 nan 0.000 0.437 110 R N -1.783 118.732 120.500 0.024 0.000 2.096 110 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 110 R C 1.714 177.875 176.300 -0.232 0.000 1.127 110 R CA 1.652 57.687 56.100 -0.108 0.000 0.968 110 R CB -0.261 29.949 30.300 -0.151 0.000 0.861 110 R HN 0.404 nan 8.270 nan 0.000 0.440 111 Y N -0.687 119.539 120.300 -0.124 0.000 2.490 111 Y HA 0.218 4.768 4.550 -0.000 0.000 0.281 111 Y C 1.199 177.001 175.900 -0.163 0.000 1.174 111 Y CA 0.621 58.612 58.100 -0.182 0.000 1.295 111 Y CB 0.750 39.030 38.460 -0.299 0.000 1.062 111 Y HN 0.346 nan 8.280 nan 0.000 0.522 112 G N 0.495 109.302 108.800 0.011 0.000 2.212 112 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.255 112 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.255 112 G C -0.396 174.512 174.900 0.013 0.000 1.062 112 G CA 0.073 45.180 45.100 0.012 0.000 0.815 112 G HN 0.099 nan 8.290 nan 0.000 0.497 113 V N 0.656 120.583 119.914 0.021 0.000 2.405 113 V HA 0.609 4.729 4.120 -0.000 0.000 0.264 113 V C 1.061 177.274 176.094 0.198 0.000 1.048 113 V CA 0.164 62.454 62.300 -0.016 0.000 0.966 113 V CB 0.526 32.243 31.823 -0.177 0.000 1.015 113 V HN 1.021 nan 8.190 nan 0.000 0.477 114 A N 3.555 126.646 122.820 0.451 0.000 2.239 114 A HA 0.451 4.771 4.320 -0.000 0.000 0.303 114 A C 1.084 178.839 177.584 0.285 0.000 1.114 114 A CA -0.422 51.784 52.037 0.281 0.000 0.871 114 A CB 0.233 19.320 19.000 0.145 0.000 1.201 114 A HN 0.712 nan 8.150 nan 0.000 0.506 115 D N 0.188 120.726 120.400 0.229 0.000 2.182 115 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 115 D C 1.966 178.376 176.300 0.184 0.000 0.986 115 D CA 1.974 56.121 54.000 0.246 0.000 0.847 115 D CB -0.433 40.447 40.800 0.133 0.000 0.942 115 D HN 0.627 nan 8.370 nan 0.000 0.467 116 G N -0.290 108.528 108.800 0.029 0.000 2.421 116 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.216 116 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.216 116 G C 1.296 176.165 174.900 -0.053 0.000 1.171 116 G CA 0.932 45.989 45.100 -0.071 0.000 0.775 116 G HN 0.384 nan 8.290 nan 0.000 0.543 117 H N -0.657 118.447 119.070 0.058 0.000 2.321 117 H HA 0.027 4.583 4.556 -0.000 0.000 0.300 117 H C 2.344 177.697 175.328 0.041 0.000 1.087 117 H CA 1.517 57.565 56.048 -0.001 0.000 1.319 117 H CB -0.255 29.453 29.762 -0.091 0.000 1.379 117 H HN 0.397 nan 8.280 nan 0.000 0.501 118 F N 1.144 121.241 119.950 0.246 0.000 2.171 118 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 118 F C 2.342 178.309 175.800 0.277 0.000 1.090 118 F CA 1.230 59.382 58.000 0.254 0.000 1.293 118 F CB -0.008 39.095 39.000 0.171 0.000 1.013 118 F HN 0.239 nan 8.300 nan 0.000 0.486 119 E N -0.225 120.190 120.200 0.359 0.000 2.047 119 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 119 E C 2.321 179.028 176.600 0.177 0.000 0.987 119 E CA 1.361 57.907 56.400 0.243 0.000 0.799 119 E CB -0.393 29.396 29.700 0.149 0.000 0.752 119 E HN 0.164 nan 8.360 nan 0.000 0.449 120 V N 1.324 121.311 119.914 0.120 0.000 2.392 120 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 120 V C 2.269 178.425 176.094 0.102 0.000 1.059 120 V CA 2.146 64.498 62.300 0.086 0.000 1.051 120 V CB -0.618 31.227 31.823 0.037 0.000 0.658 120 V HN 0.359 nan 8.190 nan 0.000 0.455 121 T N 0.017 114.616 114.554 0.074 0.000 2.777 121 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 121 T C 1.909 176.584 174.700 -0.043 0.000 1.040 121 T CA 1.435 63.542 62.100 0.012 0.000 1.141 121 T CB -0.627 68.303 68.868 0.104 0.000 0.868 121 T HN 0.619 nan 8.240 nan 0.000 0.444 122 G N 0.818 109.526 108.800 -0.154 0.000 2.446 122 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 122 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 122 G C 1.370 176.172 174.900 -0.163 0.000 1.168 122 G CA 0.712 45.526 45.100 -0.478 0.000 0.771 122 G HN 0.490 nan 8.290 nan 0.000 0.551 123 F N 2.386 122.276 119.950 -0.100 0.000 2.102 123 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 123 F C 2.792 178.540 175.800 -0.086 0.000 1.105 123 F CA 1.551 59.514 58.000 -0.061 0.000 1.239 123 F CB -0.293 38.693 39.000 -0.023 0.000 0.991 123 F HN 0.225 nan 8.300 nan 0.000 0.474 124 A N 0.458 123.298 122.820 0.033 0.000 1.933 124 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 124 A C 2.122 179.598 177.584 -0.180 0.000 1.175 124 A CA 1.617 53.628 52.037 -0.044 0.000 0.628 124 A CB -1.287 17.756 19.000 0.072 0.000 0.814 124 A HN 0.548 nan 8.150 nan 0.000 0.444 125 L N -0.036 120.997 121.223 -0.317 0.000 1.990 125 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 125 L C 2.328 178.843 176.870 -0.593 0.000 1.072 125 L CA 1.996 56.294 54.840 -0.903 0.000 0.755 125 L CB -0.457 41.033 42.059 -0.949 0.000 0.889 125 L HN 0.422 nan 8.230 nan 0.000 0.432 126 L N -0.787 120.184 121.223 -0.421 0.000 2.046 126 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 126 L C 2.684 179.313 176.870 -0.402 0.000 1.077 126 L CA 1.226 55.898 54.840 -0.281 0.000 0.747 126 L CB -0.862 41.137 42.059 -0.100 0.000 0.896 126 L HN 0.342 nan 8.230 nan 0.000 0.432 127 E N -0.134 119.765 120.200 -0.502 0.000 2.077 127 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 127 E C 2.195 178.553 176.600 -0.404 0.000 0.989 127 E CA 1.792 57.896 56.400 -0.493 0.000 0.800 127 E CB -0.311 29.096 29.700 -0.489 0.000 0.746 127 E HN 0.466 nan 8.360 nan 0.000 0.452 128 T N 1.490 115.847 114.554 -0.328 0.000 2.788 128 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 128 T C 2.076 176.623 174.700 -0.256 0.000 1.044 128 T CA 0.843 62.810 62.100 -0.222 0.000 1.139 128 T CB -0.108 68.669 68.868 -0.153 0.000 0.867 128 T HN 0.102 nan 8.240 nan 0.000 0.454 129 I N 0.505 120.864 120.570 -0.352 0.000 2.333 129 I HA -0.057 4.113 4.170 -0.000 0.000 0.246 129 I C 2.571 178.434 176.117 -0.423 0.000 1.106 129 I CA 0.970 62.066 61.300 -0.340 0.000 1.411 129 I CB -0.240 37.509 38.000 -0.419 0.000 1.082 129 I HN 0.122 nan 8.210 nan 0.000 0.420 130 K N 1.392 121.305 120.400 -0.812 0.000 2.063 130 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 130 K C 1.839 178.064 176.600 -0.624 0.000 1.048 130 K CA 1.734 57.279 56.287 -1.237 0.000 0.928 130 K CB -0.036 31.485 32.500 -1.632 0.000 0.713 130 K HN 0.341 nan 8.250 nan 0.000 0.442 131 E N -0.625 119.313 120.200 -0.437 0.000 2.268 131 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 131 E C 1.443 177.931 176.600 -0.188 0.000 0.995 131 E CA 0.714 56.954 56.400 -0.267 0.000 0.836 131 E CB 0.113 29.686 29.700 -0.211 0.000 0.763 131 E HN 0.405 nan 8.360 nan 0.000 0.491 132 A N 0.267 122.975 122.820 -0.186 0.000 2.238 132 A HA 0.128 4.448 4.320 -0.000 0.000 0.210 132 A C 0.480 178.009 177.584 -0.092 0.000 1.179 132 A CA 0.045 52.005 52.037 -0.130 0.000 0.827 132 A CB 0.352 19.270 19.000 -0.137 0.000 0.856 132 A HN 0.004 nan 8.150 nan 0.000 0.488 133 L N 0.862 122.034 121.223 -0.086 0.000 2.334 133 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 133 L C -2.266 174.606 176.870 0.003 0.000 1.013 133 L CA -2.312 52.526 54.840 -0.003 0.000 0.816 133 L CB 1.423 43.540 42.059 0.097 0.000 1.278 133 L HN -0.007 nan 8.230 nan 0.000 0.431 134 P HA 0.081 nan 4.420 nan 0.000 0.269 134 P C 0.117 177.460 177.300 0.072 0.000 1.215 134 P CA -0.252 62.867 63.100 0.031 0.000 0.780 134 P CB 0.642 32.360 31.700 0.031 0.000 0.898 135 A N 2.803 125.661 122.820 0.063 0.000 2.032 135 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 135 A C 1.583 179.250 177.584 0.139 0.000 1.165 135 A CA 2.303 54.406 52.037 0.110 0.000 0.645 135 A CB -1.433 17.612 19.000 0.074 0.000 0.807 135 A HN 0.712 nan 8.150 nan 0.000 0.453 136 D N -1.303 119.153 120.400 0.094 0.000 2.277 136 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 136 D C 1.619 177.971 176.300 0.087 0.000 0.962 136 D CA 0.884 54.930 54.000 0.077 0.000 0.865 136 D CB -0.320 40.509 40.800 0.048 0.000 0.939 136 D HN 0.474 nan 8.370 nan 0.000 0.510 137 M N -0.826 118.846 119.600 0.119 0.000 2.556 137 M HA 0.092 4.572 4.480 -0.000 0.000 0.245 137 M C 0.191 176.611 176.300 0.201 0.000 1.128 137 M CA 0.048 55.429 55.300 0.136 0.000 1.069 137 M CB 0.309 32.994 32.600 0.142 0.000 1.469 137 M HN 0.225 nan 8.290 nan 0.000 0.494 138 W N 2.222 123.539 121.300 0.027 0.000 2.390 138 W HA 0.428 5.088 4.660 -0.000 0.000 0.312 138 W C -0.523 176.012 176.519 0.026 0.000 1.123 138 W CA -0.145 57.217 57.345 0.027 0.000 1.202 138 W CB 1.296 30.760 29.460 0.005 0.000 1.251 138 W HN 0.088 nan 8.180 nan 0.000 0.511 139 S N 3.578 118.820 115.700 -0.763 0.000 2.615 139 S HA 0.156 4.626 4.470 -0.000 0.000 0.268 139 S C -0.247 173.958 174.600 -0.658 0.000 1.146 139 S CA -0.824 57.071 58.200 -0.509 0.000 0.818 139 S CB 1.506 64.564 63.200 -0.238 0.000 1.111 139 S HN 0.479 nan 8.310 nan 0.000 0.465 140 L N 1.356 122.361 121.223 -0.364 0.000 2.046 140 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 140 L C 2.243 178.965 176.870 -0.247 0.000 1.077 140 L CA 2.269 56.947 54.840 -0.270 0.000 0.747 140 L CB -1.138 40.839 42.059 -0.136 0.000 0.896 140 L HN 0.871 nan 8.230 nan 0.000 0.432 141 E N -0.998 119.077 120.200 -0.207 0.000 2.077 141 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 141 E C 2.031 178.527 176.600 -0.173 0.000 0.989 141 E CA 1.804 58.106 56.400 -0.163 0.000 0.800 141 E CB -0.496 29.124 29.700 -0.134 0.000 0.746 141 E HN 0.493 nan 8.360 nan 0.000 0.452 142 M N 0.906 120.365 119.600 -0.236 0.000 2.086 142 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 142 M C 2.004 178.256 176.300 -0.080 0.000 1.067 142 M CA 1.819 57.032 55.300 -0.144 0.000 1.116 142 M CB -0.129 32.362 32.600 -0.183 0.000 1.348 142 M HN -0.043 nan 8.290 nan 0.000 0.407 143 K N -0.371 119.779 120.400 -0.417 0.000 2.057 143 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 143 K C 1.971 178.601 176.600 0.049 0.000 1.049 143 K CA 1.638 57.792 56.287 -0.221 0.000 0.931 143 K CB -0.073 32.197 32.500 -0.383 0.000 0.714 143 K HN 0.365 nan 8.250 nan 0.000 0.440 144 K N -0.154 120.237 120.400 -0.016 0.000 2.103 144 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 144 K C 2.082 178.739 176.600 0.095 0.000 1.052 144 K CA 1.044 57.354 56.287 0.038 0.000 0.945 144 K CB -0.052 32.438 32.500 -0.016 0.000 0.722 144 K HN 0.216 nan 8.250 nan 0.000 0.443 145 A N 0.395 123.244 122.820 0.048 0.000 1.873 145 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 145 A C 1.815 179.506 177.584 0.178 0.000 1.186 145 A CA 1.158 53.226 52.037 0.051 0.000 0.616 145 A CB -0.892 18.029 19.000 -0.132 0.000 0.823 145 A HN 0.428 nan 8.150 nan 0.000 0.442 146 W N -0.338 121.046 121.300 0.141 0.000 2.358 146 W HA -0.045 4.615 4.660 -0.000 0.000 0.303 146 W C 2.774 179.387 176.519 0.157 0.000 1.208 146 W CA 1.497 58.934 57.345 0.154 0.000 1.274 146 W CB -0.097 29.447 29.460 0.139 0.000 1.138 146 W HN 0.386 nan 8.180 nan 0.000 0.515 147 A N -0.191 122.850 122.820 0.368 0.000 1.969 147 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 147 A C 1.761 179.499 177.584 0.257 0.000 1.169 147 A CA 1.987 54.194 52.037 0.283 0.000 0.635 147 A CB -0.679 18.444 19.000 0.204 0.000 0.810 147 A HN 0.291 nan 8.150 nan 0.000 0.445 148 E N 0.333 120.670 120.200 0.227 0.000 2.072 148 E HA 0.016 4.365 4.350 -0.000 0.000 0.190 148 E C 2.019 178.662 176.600 0.072 0.000 0.982 148 E CA 1.490 57.995 56.400 0.175 0.000 0.803 148 E CB -0.487 29.371 29.700 0.262 0.000 0.755 148 E HN 0.416 nan 8.360 nan 0.000 0.453 149 A N -0.042 122.815 122.820 0.061 0.000 1.865 149 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 149 A C 2.299 179.879 177.584 -0.006 0.000 1.191 149 A CA 1.777 53.743 52.037 -0.119 0.000 0.623 149 A CB -1.266 17.663 19.000 -0.118 0.000 0.826 149 A HN 0.547 nan 8.150 nan 0.000 0.444 150 Y N 0.586 120.916 120.300 0.049 0.000 2.145 150 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 150 Y C 2.957 178.867 175.900 0.016 0.000 1.145 150 Y CA 1.875 60.015 58.100 0.067 0.000 1.148 150 Y CB -0.506 38.035 38.460 0.135 0.000 0.981 150 Y HN 0.316 nan 8.280 nan 0.000 0.507 151 S N -0.591 115.169 115.700 0.102 0.000 2.370 151 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 151 S C 1.963 176.478 174.600 -0.142 0.000 1.033 151 S CA 1.587 59.783 58.200 -0.006 0.000 1.011 151 S CB -0.284 62.967 63.200 0.084 0.000 0.852 151 S HN 0.567 nan 8.310 nan 0.000 0.457 152 Q N 0.294 120.015 119.800 -0.132 0.000 2.123 152 Q HA 0.019 4.359 4.340 -0.000 0.000 0.199 152 Q C 2.216 178.091 176.000 -0.208 0.000 0.966 152 Q CA 0.807 56.515 55.803 -0.158 0.000 0.845 152 Q CB -0.743 27.895 28.738 -0.167 0.000 0.907 152 Q HN 0.533 nan 8.270 nan 0.000 0.439 153 L N 0.251 121.326 121.223 -0.247 0.000 2.083 153 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 153 L C 2.119 178.778 176.870 -0.352 0.000 1.083 153 L CA 1.281 55.961 54.840 -0.266 0.000 0.752 153 L CB -0.588 41.320 42.059 -0.251 0.000 0.899 153 L HN -0.077 nan 8.230 nan 0.000 0.433 154 V N -0.019 119.600 119.914 -0.491 0.000 2.358 154 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 154 V C 2.784 178.581 176.094 -0.494 0.000 1.047 154 V CA 1.581 63.500 62.300 -0.635 0.000 1.035 154 V CB -1.164 30.237 31.823 -0.704 0.000 0.658 154 V HN 0.605 nan 8.190 nan 0.000 0.452 155 A N -0.129 122.498 122.820 -0.322 0.000 1.933 155 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 155 A C 2.403 179.875 177.584 -0.186 0.000 1.175 155 A CA 1.926 53.829 52.037 -0.224 0.000 0.628 155 A CB -0.706 18.204 19.000 -0.150 0.000 0.814 155 A HN 0.564 nan 8.150 nan 0.000 0.444 156 A N -0.371 122.341 122.820 -0.179 0.000 1.933 156 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 156 A C 1.963 179.470 177.584 -0.129 0.000 1.175 156 A CA 1.662 53.619 52.037 -0.134 0.000 0.628 156 A CB -0.512 18.415 19.000 -0.123 0.000 0.814 156 A HN 0.409 nan 8.150 nan 0.000 0.444 157 I N -0.063 120.396 120.570 -0.185 0.000 2.163 157 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 157 I C 2.308 178.361 176.117 -0.108 0.000 1.081 157 I CA 1.632 62.849 61.300 -0.139 0.000 1.353 157 I CB -0.364 37.522 38.000 -0.191 0.000 1.054 157 I HN 0.205 nan 8.210 nan 0.000 0.407 158 K N 0.341 120.622 120.400 -0.198 0.000 2.113 158 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 158 K C 2.126 178.695 176.600 -0.051 0.000 1.047 158 K CA 1.601 57.817 56.287 -0.117 0.000 0.928 158 K CB -0.334 32.061 32.500 -0.175 0.000 0.716 158 K HN 0.387 nan 8.250 nan 0.000 0.446 159 R N 0.734 121.196 120.500 -0.063 0.000 2.280 159 R HA -0.060 4.280 4.340 -0.000 0.000 0.207 159 R C 0.692 176.984 176.300 -0.014 0.000 1.043 159 R CA 1.129 57.208 56.100 -0.036 0.000 1.006 159 R CB 0.151 30.424 30.300 -0.044 0.000 0.885 159 R HN 0.029 nan 8.270 nan 0.000 0.467 160 E N 0.363 120.559 120.200 -0.007 0.000 2.463 160 E HA 0.093 4.443 4.350 -0.000 0.000 0.193 160 E C 0.817 177.442 176.600 0.042 0.000 1.041 160 E CA 0.216 56.625 56.400 0.016 0.000 0.879 160 E CB 0.518 30.230 29.700 0.020 0.000 0.997 160 E HN 0.470 nan 8.360 nan 0.000 0.478 161 M N -0.243 119.384 119.600 0.046 0.000 2.356 161 M HA 0.161 4.641 4.480 -0.000 0.000 0.262 161 M C 0.100 176.432 176.300 0.054 0.000 1.097 161 M CA 0.417 55.761 55.300 0.074 0.000 0.991 161 M CB 0.643 33.309 32.600 0.111 0.000 1.450 161 M HN -0.242 nan 8.290 nan 0.000 0.495 162 K N 0.378 120.798 120.400 0.033 0.000 2.533 162 K HA 0.479 4.799 4.320 -0.000 0.000 0.272 162 K C -2.659 173.950 176.600 0.016 0.000 0.985 162 K CA -1.657 54.645 56.287 0.024 0.000 0.876 162 K CB 2.103 34.615 32.500 0.020 0.000 1.452 162 K HN -0.187 nan 8.250 nan 0.000 0.439 163 P HA 0.048 nan 4.420 nan 0.000 0.272 163 P C -0.438 176.864 177.300 0.004 0.000 1.230 163 P CA -0.030 63.075 63.100 0.009 0.000 0.788 163 P CB 0.568 32.273 31.700 0.008 0.000 0.949 164 D N 0.204 120.605 120.400 0.002 0.000 2.309 164 D HA -0.004 4.636 4.640 -0.000 0.000 0.212 164 D C 1.251 177.550 176.300 -0.002 0.000 0.968 164 D CA 0.837 54.836 54.000 -0.001 0.000 0.882 164 D CB -0.508 40.291 40.800 -0.002 0.000 0.918 164 D HN 0.548 nan 8.370 nan 0.000 0.503 165 A N 0.000 122.820 122.820 0.000 0.000 2.254 165 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 165 A CA 0.000 52.037 52.037 0.001 0.000 0.836 165 A CB 0.000 19.001 19.000 0.002 0.000 0.831 165 A HN 0.000 nan 8.150 nan 0.000 0.486