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 3oi3_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 32.424 32.600 -0.294 0.000 1.302 2 I N 3.767 124.367 120.570 0.050 0.000 2.474 2 I HA 0.430 4.600 4.170 -0.000 0.000 0.287 2 I C 0.340 176.541 176.117 0.141 0.000 1.048 2 I CA 0.480 61.824 61.300 0.073 0.000 1.383 2 I CB 1.005 39.030 38.000 0.041 0.000 1.412 2 I HN 0.933 nan 8.210 nan 0.000 0.531 3 Q N 7.648 127.529 119.800 0.135 0.000 2.615 3 Q HA 0.633 4.973 4.340 -0.000 0.000 0.298 3 Q C -2.977 173.075 176.000 0.087 0.000 1.023 3 Q CA -2.004 53.883 55.803 0.140 0.000 0.768 3 Q CB 2.144 31.015 28.738 0.222 0.000 1.500 3 Q HN 0.274 nan 8.270 nan 0.000 0.441 4 P HA -0.072 nan 4.420 nan 0.000 0.263 4 P C -0.430 176.910 177.300 0.067 0.000 1.195 4 P CA 0.850 63.979 63.100 0.049 0.000 0.762 4 P CB 1.044 32.763 31.700 0.031 0.000 0.799 5 Q N -0.290 119.558 119.800 0.079 0.000 3.975 5 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 5 Q C -0.119 175.984 176.000 0.172 0.000 0.690 5 Q CA 1.398 57.270 55.803 0.115 0.000 1.081 5 Q CB -2.285 26.505 28.738 0.085 0.000 0.743 5 Q HN 0.491 nan 8.270 nan 0.000 1.129 6 T N 0.988 115.625 114.554 0.139 0.000 2.926 6 T HA 0.327 4.677 4.350 -0.000 0.000 0.307 6 T C -0.335 174.504 174.700 0.232 0.000 1.059 6 T CA 0.270 62.464 62.100 0.158 0.000 1.122 6 T CB 0.159 69.086 68.868 0.099 0.000 0.972 6 T HN 0.126 nan 8.240 nan 0.000 0.545 7 Y N 2.023 122.326 120.300 0.005 0.000 2.420 7 Y HA 0.536 5.086 4.550 -0.000 0.000 0.334 7 Y C -0.279 175.618 175.900 -0.004 0.000 1.094 7 Y CA -1.411 56.690 58.100 0.001 0.000 1.126 7 Y CB 1.123 39.584 38.460 0.002 0.000 1.217 7 Y HN 0.253 nan 8.280 nan 0.000 0.462 8 L N 3.113 124.345 121.223 0.015 0.000 2.409 8 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 8 L C -0.299 176.565 176.870 -0.009 0.000 0.980 8 L CA -1.126 53.712 54.840 -0.004 0.000 0.826 8 L CB 1.540 43.569 42.059 -0.050 0.000 1.268 8 L HN 0.625 nan 8.230 nan 0.000 0.407 9 E N 1.685 121.894 120.200 0.014 0.000 2.413 9 E HA 0.209 4.558 4.350 -0.000 0.000 0.263 9 E C -0.397 176.198 176.600 -0.008 0.000 1.015 9 E CA 0.044 56.454 56.400 0.016 0.000 0.916 9 E CB 0.917 30.631 29.700 0.024 0.000 0.947 9 E HN 0.333 nan 8.360 nan 0.000 0.440 10 V N 1.800 121.718 119.914 0.006 0.000 2.294 10 V HA 0.589 4.709 4.120 -0.000 0.000 0.272 10 V C 0.468 176.585 176.094 0.038 0.000 1.027 10 V CA -0.395 61.904 62.300 -0.002 0.000 0.823 10 V CB 0.975 32.799 31.823 0.001 0.000 1.030 10 V HN 0.705 nan 8.190 nan 0.000 0.457 11 A N 4.171 126.990 122.820 -0.002 0.000 2.810 11 A HA 0.484 4.804 4.320 -0.000 0.000 0.247 11 A C 0.425 177.967 177.584 -0.070 0.000 1.576 11 A CA 0.400 52.452 52.037 0.025 0.000 1.294 11 A CB -1.224 17.746 19.000 -0.049 0.000 0.976 11 A HN 1.149 nan 8.150 nan 0.000 0.631 12 D N -2.528 117.868 120.400 -0.006 0.000 2.692 12 D HA 0.068 4.708 4.640 -0.000 0.000 0.290 12 D C -0.484 175.877 176.300 0.103 0.000 1.281 12 D CA -0.509 53.350 54.000 -0.236 0.000 0.804 12 D CB -0.404 40.276 40.800 -0.199 0.000 1.331 12 D HN 0.076 nan 8.370 nan 0.000 0.432 13 N N -1.416 117.301 118.700 0.030 0.000 2.375 13 N HA 0.091 4.831 4.740 -0.000 0.000 0.220 13 N C 0.470 176.024 175.510 0.073 0.000 1.170 13 N CA -0.247 52.911 53.050 0.181 0.000 0.833 13 N CB 0.231 38.840 38.487 0.204 0.000 1.069 13 N HN 0.321 nan 8.380 nan 0.000 0.479 14 T N -0.368 114.208 114.554 0.035 0.000 2.869 14 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 14 T C 1.694 176.411 174.700 0.028 0.000 1.082 14 T CA 1.646 63.756 62.100 0.017 0.000 1.123 14 T CB -0.567 68.301 68.868 0.000 0.000 0.856 14 T HN 0.733 nan 8.240 nan 0.000 0.499 15 G N 0.697 109.526 108.800 0.049 0.000 2.241 15 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.244 15 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.244 15 G C 0.264 175.180 174.900 0.027 0.000 0.998 15 G CA 0.015 45.139 45.100 0.039 0.000 0.621 15 G HN 0.955 nan 8.290 nan 0.000 0.519 16 A N 0.088 122.920 122.820 0.019 0.000 2.409 16 A HA 0.773 5.093 4.320 -0.000 0.000 0.262 16 A C 1.307 178.900 177.584 0.015 0.000 1.113 16 A CA 0.447 52.487 52.037 0.005 0.000 0.790 16 A CB 0.559 19.552 19.000 -0.012 0.000 1.046 16 A HN 0.209 nan 8.150 nan 0.000 0.496 17 R N 0.831 121.337 120.500 0.010 0.000 2.140 17 R HA 0.221 4.561 4.340 -0.000 0.000 0.200 17 R C -0.147 176.160 176.300 0.011 0.000 1.069 17 R CA 0.981 57.094 56.100 0.021 0.000 1.088 17 R CB -0.137 30.177 30.300 0.023 0.000 1.012 17 R HN 0.719 nan 8.270 nan 0.000 0.500 18 K N 0.872 121.267 120.400 -0.007 0.000 2.426 18 K HA 0.443 4.763 4.320 -0.000 0.000 0.254 18 K C -0.860 175.639 176.600 -0.169 0.000 0.936 18 K CA -0.388 55.873 56.287 -0.043 0.000 0.801 18 K CB 1.915 34.449 32.500 0.058 0.000 1.139 18 K HN -0.008 nan 8.250 nan 0.000 0.424 19 I N -0.229 120.199 120.570 -0.237 0.000 2.530 19 I HA 0.532 4.702 4.170 -0.000 0.000 0.297 19 I C -0.571 175.237 176.117 -0.516 0.000 1.011 19 I CA -0.956 60.156 61.300 -0.314 0.000 1.107 19 I CB 1.910 39.805 38.000 -0.175 0.000 1.285 19 I HN 0.458 nan 8.210 nan 0.000 0.436 20 M N 5.991 125.257 119.600 -0.558 0.000 2.238 20 M HA 0.351 4.831 4.480 -0.000 0.000 0.350 20 M C -0.648 175.553 176.300 -0.165 0.000 1.138 20 M CA -0.503 54.518 55.300 -0.465 0.000 1.040 20 M CB 1.401 33.788 32.600 -0.355 0.000 1.639 20 M HN 1.043 nan 8.290 nan 0.000 0.451 21 C N 5.879 125.136 119.300 -0.071 0.000 2.648 21 C HA 0.164 4.624 4.460 -0.000 0.000 0.415 21 C C 1.307 176.293 174.990 -0.008 0.000 1.366 21 C CA -0.323 58.679 59.018 -0.028 0.000 1.756 21 C CB -0.652 27.092 27.740 0.006 0.000 2.549 21 C HN 0.963 nan 8.230 nan 0.000 0.597 22 I N 3.490 124.052 120.570 -0.013 0.000 3.708 22 I HA 0.408 4.578 4.170 -0.000 0.000 0.302 22 I C 0.647 176.765 176.117 0.002 0.000 1.255 22 I CA 0.826 62.123 61.300 -0.004 0.000 1.362 22 I CB -0.530 37.463 38.000 -0.011 0.000 1.100 22 I HN 0.759 nan 8.210 nan 0.000 0.434 23 R N -0.857 119.643 120.500 0.001 0.000 2.907 23 R HA 0.306 4.646 4.340 -0.000 0.000 0.246 23 R C -1.933 174.370 176.300 0.004 0.000 1.082 23 R CA -0.499 55.602 56.100 0.002 0.000 1.003 23 R CB 0.684 30.984 30.300 -0.001 0.000 1.261 23 R HN -0.236 nan 8.270 nan 0.000 0.474 24 V N 5.301 125.218 119.914 0.006 0.000 2.465 24 V HA 0.530 4.650 4.120 -0.000 0.000 0.279 24 V C -0.482 175.616 176.094 0.007 0.000 1.045 24 V CA -0.504 61.802 62.300 0.010 0.000 0.938 24 V CB 1.078 32.911 31.823 0.018 0.000 0.986 24 V HN 0.702 nan 8.190 nan 0.000 0.467 25 L N 7.121 128.352 121.223 0.014 0.000 2.556 25 L HA 0.433 4.773 4.340 -0.000 0.000 0.245 25 L C 0.484 177.366 176.870 0.020 0.000 1.174 25 L CA -0.064 54.785 54.840 0.015 0.000 1.117 25 L CB 0.353 42.425 42.059 0.022 0.000 1.409 25 L HN 0.842 nan 8.230 nan 0.000 0.411 26 K N 0.369 120.777 120.400 0.013 0.000 3.959 26 K HA 0.419 4.739 4.320 -0.000 0.000 0.251 26 K C 0.988 177.591 176.600 0.006 0.000 1.293 26 K CA 0.106 56.401 56.287 0.015 0.000 1.563 26 K CB 0.269 32.779 32.500 0.016 0.000 2.393 26 K HN 0.406 nan 8.250 nan 0.000 0.488 27 G N -0.289 108.510 108.800 -0.002 0.000 2.510 27 G HA2 0.021 3.981 3.960 -0.000 0.000 0.280 27 G HA3 0.021 3.981 3.960 -0.000 0.000 0.280 27 G C 0.638 175.532 174.900 -0.010 0.000 1.386 27 G CA 0.258 45.355 45.100 -0.006 0.000 1.047 27 G HN 0.358 nan 8.290 nan 0.000 0.527 28 S N -0.386 115.307 115.700 -0.011 0.000 2.420 28 S HA -0.185 4.285 4.470 -0.000 0.000 0.237 28 S C 1.259 175.847 174.600 -0.019 0.000 1.023 28 S CA 2.126 60.318 58.200 -0.013 0.000 0.991 28 S CB -0.328 62.865 63.200 -0.012 0.000 0.792 28 S HN 0.876 nan 8.310 nan 0.000 0.488 29 N N -0.420 118.264 118.700 -0.026 0.000 2.393 29 N HA 0.308 5.048 4.740 -0.000 0.000 0.256 29 N C -0.455 175.019 175.510 -0.061 0.000 1.449 29 N CA 0.189 53.215 53.050 -0.040 0.000 0.887 29 N CB -0.403 38.061 38.487 -0.038 0.000 1.374 29 N HN 0.331 nan 8.380 nan 0.000 0.503 30 A N 0.986 123.775 122.820 -0.053 0.000 2.584 30 A HA 0.078 4.398 4.320 -0.000 0.000 0.239 30 A C 1.304 178.805 177.584 -0.138 0.000 1.043 30 A CA 0.151 52.147 52.037 -0.070 0.000 0.756 30 A CB 0.475 19.456 19.000 -0.033 0.000 0.963 30 A HN 0.265 nan 8.150 nan 0.000 0.511 31 K N 1.259 121.513 120.400 -0.243 0.000 1.973 31 K HA -0.065 4.255 4.320 -0.000 0.000 0.210 31 K C -0.186 176.044 176.600 -0.617 0.000 1.045 31 K CA 1.663 57.614 56.287 -0.559 0.000 0.937 31 K CB -0.341 31.616 32.500 -0.906 0.000 0.721 31 K HN 0.788 nan 8.250 nan 0.000 0.438 32 Y N -1.188 119.118 120.300 0.010 0.000 2.570 32 Y HA 0.551 5.101 4.550 -0.000 0.000 0.345 32 Y C -0.284 175.620 175.900 0.007 0.000 1.014 32 Y CA -1.576 56.530 58.100 0.009 0.000 1.063 32 Y CB 1.388 39.854 38.460 0.011 0.000 1.272 32 Y HN -0.041 nan 8.280 nan 0.000 0.477 33 A N 1.186 124.109 122.820 0.171 0.000 2.290 33 A HA 0.644 4.963 4.320 -0.000 0.000 0.310 33 A C 0.070 177.699 177.584 0.075 0.000 1.202 33 A CA -0.248 51.843 52.037 0.091 0.000 0.837 33 A CB 0.915 19.945 19.000 0.050 0.000 1.139 33 A HN 0.773 nan 8.150 nan 0.000 0.509 34 T N 0.901 115.487 114.554 0.053 0.000 2.797 34 T HA 0.453 4.802 4.350 -0.000 0.000 0.267 34 T C -0.110 174.585 174.700 -0.008 0.000 0.986 34 T CA -0.367 61.749 62.100 0.026 0.000 0.999 34 T CB 0.774 69.665 68.868 0.038 0.000 1.508 34 T HN 0.573 nan 8.240 nan 0.000 0.595 35 V N 1.385 121.288 119.914 -0.018 0.000 2.585 35 V HA 0.439 4.559 4.120 -0.000 0.000 0.296 35 V C 1.632 177.690 176.094 -0.059 0.000 1.035 35 V CA 1.783 64.046 62.300 -0.061 0.000 1.084 35 V CB 0.355 32.153 31.823 -0.042 0.000 0.953 35 V HN 1.249 nan 8.190 nan 0.000 0.483 36 G N 4.354 113.070 108.800 -0.139 0.000 2.212 36 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.266 36 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.266 36 G C 0.086 174.974 174.900 -0.022 0.000 0.978 36 G CA 0.251 45.270 45.100 -0.135 0.000 0.632 36 G HN 0.682 nan 8.290 nan 0.000 0.537 37 D N 0.345 120.733 120.400 -0.019 0.000 2.372 37 D HA 0.481 5.121 4.640 -0.000 0.000 0.243 37 D C 0.864 177.170 176.300 0.010 0.000 1.121 37 D CA 0.046 54.062 54.000 0.025 0.000 0.898 37 D CB 1.682 42.498 40.800 0.026 0.000 1.202 37 D HN 0.251 nan 8.370 nan 0.000 0.428 38 V N 2.379 122.325 119.914 0.054 0.000 2.617 38 V HA 0.560 4.680 4.120 -0.000 0.000 0.298 38 V C 0.499 176.607 176.094 0.023 0.000 1.048 38 V CA -0.763 61.566 62.300 0.050 0.000 0.964 38 V CB 1.435 33.316 31.823 0.097 0.000 1.004 38 V HN 0.469 nan 8.190 nan 0.000 0.466 39 I N 1.180 121.755 120.570 0.008 0.000 2.752 39 I HA 0.691 4.861 4.170 -0.000 0.000 0.295 39 I C -0.902 175.213 176.117 -0.004 0.000 1.219 39 I CA -0.867 60.434 61.300 0.002 0.000 1.030 39 I CB 2.335 40.332 38.000 -0.006 0.000 1.259 39 I HN 0.345 nan 8.210 nan 0.000 0.423 40 V N 4.532 124.444 119.914 -0.004 0.000 2.775 40 V HA 0.795 4.915 4.120 -0.000 0.000 0.299 40 V C 0.651 176.733 176.094 -0.021 0.000 1.062 40 V CA 0.115 62.408 62.300 -0.010 0.000 1.063 40 V CB 0.967 32.786 31.823 -0.007 0.000 0.994 40 V HN 0.947 nan 8.190 nan 0.000 0.483 41 A N 2.587 125.388 122.820 -0.031 0.000 2.549 41 A HA 0.720 5.040 4.320 -0.000 0.000 0.297 41 A C -0.394 177.157 177.584 -0.055 0.000 1.061 41 A CA -0.442 51.564 52.037 -0.052 0.000 0.690 41 A CB 1.915 20.872 19.000 -0.071 0.000 1.287 41 A HN 0.807 nan 8.150 nan 0.000 0.402 42 S N 0.627 116.286 115.700 -0.069 0.000 2.586 42 S HA 0.505 4.975 4.470 -0.000 0.000 0.274 42 S C -0.284 174.257 174.600 -0.099 0.000 1.281 42 S CA -0.328 57.833 58.200 -0.065 0.000 1.035 42 S CB 0.729 63.899 63.200 -0.049 0.000 0.962 42 S HN 1.003 nan 8.310 nan 0.000 0.512 43 V N 6.402 126.273 119.914 -0.072 0.000 2.408 43 V HA 0.275 4.394 4.120 -0.000 0.000 0.267 43 V C 0.836 176.884 176.094 -0.076 0.000 1.047 43 V CA -0.256 61.998 62.300 -0.078 0.000 0.937 43 V CB 1.197 32.993 31.823 -0.045 0.000 0.999 43 V HN 0.873 nan 8.190 nan 0.000 0.472 44 K N 3.474 123.802 120.400 -0.120 0.000 2.168 44 K HA 0.144 4.464 4.320 -0.000 0.000 0.201 44 K C 0.671 177.271 176.600 0.000 0.000 1.049 44 K CA 0.783 57.024 56.287 -0.077 0.000 0.974 44 K CB 0.352 32.734 32.500 -0.196 0.000 0.792 44 K HN 0.911 nan 8.250 nan 0.000 0.463 45 E N -1.580 118.617 120.200 -0.005 0.000 2.383 45 E HA 0.669 5.019 4.350 -0.000 0.000 0.275 45 E C -0.555 176.048 176.600 0.006 0.000 0.918 45 E CA -0.748 55.662 56.400 0.017 0.000 0.764 45 E CB 2.126 31.851 29.700 0.042 0.000 1.252 45 E HN -0.097 nan 8.360 nan 0.000 0.449 46 A N 1.905 124.731 122.820 0.010 0.000 2.522 46 A HA 0.827 5.147 4.320 -0.000 0.000 0.204 46 A C -0.613 176.977 177.584 0.011 0.000 1.826 46 A CA -0.139 51.903 52.037 0.008 0.000 1.652 46 A CB 0.354 19.357 19.000 0.005 0.000 1.452 46 A HN 0.551 nan 8.150 nan 0.000 0.477 47 I N -1.377 119.199 120.570 0.010 0.000 2.119 47 I HA 0.189 4.359 4.170 -0.000 0.000 0.317 47 I C -2.179 173.943 176.117 0.009 0.000 2.534 47 I CA -0.612 60.694 61.300 0.010 0.000 0.960 47 I CB 0.429 38.437 38.000 0.013 0.000 1.954 47 I HN 0.398 nan 8.210 nan 0.000 0.651 48 P HA -0.183 nan 4.420 nan 0.000 0.212 48 P C 0.234 177.538 177.300 0.007 0.000 0.886 48 P CA 1.501 64.605 63.100 0.007 0.000 1.017 48 P CB -0.115 31.588 31.700 0.006 0.000 0.686 49 R N 0.583 121.088 120.500 0.008 0.000 3.298 49 R HA 0.296 4.636 4.340 -0.000 0.000 0.249 49 R C 0.996 177.302 176.300 0.010 0.000 1.563 49 R CA -0.149 55.956 56.100 0.008 0.000 1.378 49 R CB -1.669 28.636 30.300 0.009 0.000 1.250 49 R HN 0.249 nan 8.270 nan 0.000 0.580 50 G N 0.444 109.250 108.800 0.010 0.000 2.265 50 G HA2 0.142 4.102 3.960 -0.000 0.000 0.240 50 G HA3 0.142 4.102 3.960 -0.000 0.000 0.240 50 G C 1.113 176.019 174.900 0.010 0.000 1.270 50 G CA 0.185 45.292 45.100 0.012 0.000 0.901 50 G HN 0.354 nan 8.290 nan 0.000 0.507 51 A N 2.187 125.014 122.820 0.011 0.000 2.024 51 A HA 0.151 4.471 4.320 -0.000 0.000 0.220 51 A C 1.119 178.705 177.584 0.004 0.000 1.164 51 A CA 1.268 53.309 52.037 0.008 0.000 0.643 51 A CB 0.025 19.030 19.000 0.008 0.000 0.806 51 A HN 0.685 nan 8.150 nan 0.000 0.451 52 V N -0.100 119.817 119.914 0.004 0.000 2.709 52 V HA 0.362 4.482 4.120 -0.000 0.000 0.308 52 V C -0.431 175.662 176.094 -0.001 0.000 1.062 52 V CA -0.860 61.440 62.300 -0.001 0.000 0.901 52 V CB 2.040 33.861 31.823 -0.005 0.000 1.003 52 V HN 0.434 nan 8.190 nan 0.000 0.425 53 K N 2.083 122.481 120.400 -0.003 0.000 2.238 53 K HA 0.569 4.889 4.320 -0.000 0.000 0.239 53 K C -0.513 176.083 176.600 -0.006 0.000 0.987 53 K CA -0.922 55.364 56.287 -0.002 0.000 0.857 53 K CB 1.829 34.329 32.500 0.000 0.000 1.154 53 K HN 0.641 nan 8.250 nan 0.000 0.439 54 E N 0.275 120.473 120.200 -0.003 0.000 2.465 54 E HA 0.008 4.358 4.350 -0.000 0.000 0.260 54 E C 0.653 177.250 176.600 -0.006 0.000 0.980 54 E CA 0.907 57.304 56.400 -0.005 0.000 0.927 54 E CB 0.346 30.048 29.700 0.003 0.000 0.934 54 E HN 0.862 nan 8.360 nan 0.000 0.459 55 G N 3.656 112.450 108.800 -0.011 0.000 2.493 55 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.206 55 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.206 55 G C -0.309 174.582 174.900 -0.014 0.000 1.109 55 G CA -0.290 44.804 45.100 -0.009 0.000 0.689 55 G HN 0.608 nan 8.290 nan 0.000 0.516 56 D N 2.166 122.558 120.400 -0.014 0.000 2.899 56 D HA 0.290 4.930 4.640 -0.000 0.000 0.254 56 D C 0.914 177.202 176.300 -0.019 0.000 1.320 56 D CA 0.419 54.410 54.000 -0.014 0.000 0.929 56 D CB 0.608 41.400 40.800 -0.013 0.000 1.148 56 D HN 0.391 nan 8.370 nan 0.000 0.571 57 V N 3.282 123.187 119.914 -0.016 0.000 2.540 57 V HA 0.144 4.264 4.120 -0.000 0.000 0.297 57 V C 0.713 176.797 176.094 -0.017 0.000 1.024 57 V CA 0.128 62.418 62.300 -0.017 0.000 1.105 57 V CB 0.459 32.275 31.823 -0.012 0.000 0.938 57 V HN 0.397 nan 8.190 nan 0.000 0.482 58 V N 2.857 122.759 119.914 -0.021 0.000 3.087 58 V HA 0.656 4.776 4.120 -0.000 0.000 0.306 58 V C -0.702 175.381 176.094 -0.017 0.000 1.187 58 V CA -1.409 60.880 62.300 -0.018 0.000 0.999 58 V CB 2.124 33.934 31.823 -0.021 0.000 1.049 58 V HN 0.674 nan 8.190 nan 0.000 0.431 59 K N 1.566 121.961 120.400 -0.008 0.000 2.118 59 K HA 0.911 5.231 4.320 -0.000 0.000 0.267 59 K C -0.307 176.289 176.600 -0.006 0.000 0.991 59 K CA 0.033 56.319 56.287 -0.001 0.000 0.916 59 K CB 1.829 34.338 32.500 0.015 0.000 1.041 59 K HN 1.323 nan 8.250 nan 0.000 0.455 60 A N 1.157 123.969 122.820 -0.013 0.000 2.605 60 A HA 0.420 4.740 4.320 -0.000 0.000 0.294 60 A C -1.783 175.765 177.584 -0.060 0.000 1.062 60 A CA -0.701 51.314 52.037 -0.037 0.000 0.682 60 A CB 1.656 20.624 19.000 -0.054 0.000 1.278 60 A HN 0.438 nan 8.150 nan 0.000 0.410 61 V N 2.503 122.342 119.914 -0.125 0.000 2.370 61 V HA 0.536 4.656 4.120 -0.000 0.000 0.283 61 V C -0.159 175.790 176.094 -0.243 0.000 1.023 61 V CA -0.453 61.708 62.300 -0.232 0.000 0.857 61 V CB 1.292 32.789 31.823 -0.543 0.000 0.985 61 V HN 0.933 nan 8.190 nan 0.000 0.443 62 V N 7.822 127.623 119.914 -0.188 0.000 2.509 62 V HA 0.002 4.122 4.120 -0.000 0.000 0.297 62 V C 1.208 177.164 176.094 -0.229 0.000 1.014 62 V CA 1.308 63.507 62.300 -0.168 0.000 1.127 62 V CB 0.987 32.744 31.823 -0.110 0.000 0.925 62 V HN 0.983 nan 8.190 nan 0.000 0.480 63 V N 3.132 122.899 119.914 -0.246 0.000 3.359 63 V HA 0.422 4.542 4.120 -0.000 0.000 0.245 63 V C 0.712 176.560 176.094 -0.410 0.000 1.247 63 V CA 0.111 62.238 62.300 -0.288 0.000 1.145 63 V CB 0.099 31.765 31.823 -0.262 0.000 0.906 63 V HN 0.760 nan 8.190 nan 0.000 0.464 64 R N 0.981 121.190 120.500 -0.486 0.000 2.725 64 R HA 0.721 5.061 4.340 -0.000 0.000 0.277 64 R C -0.796 175.285 176.300 -0.366 0.000 0.987 64 R CA 0.241 55.832 56.100 -0.849 0.000 0.901 64 R CB 1.988 31.463 30.300 -1.375 0.000 1.207 64 R HN 0.436 nan 8.270 nan 0.000 0.463 65 T N -1.646 112.810 114.554 -0.162 0.000 2.906 65 T HA 0.247 4.597 4.350 -0.000 0.000 0.295 65 T C 0.523 175.289 174.700 0.109 0.000 1.061 65 T CA -0.917 61.179 62.100 -0.006 0.000 1.000 65 T CB 2.117 70.989 68.868 0.006 0.000 1.103 65 T HN 0.518 nan 8.240 nan 0.000 0.486 66 K N 1.350 121.792 120.400 0.069 0.000 2.148 66 K HA 0.125 4.445 4.320 -0.000 0.000 0.204 66 K C 0.741 177.377 176.600 0.060 0.000 1.050 66 K CA 1.085 57.419 56.287 0.079 0.000 0.942 66 K CB -0.339 32.188 32.500 0.045 0.000 0.724 66 K HN 0.617 nan 8.250 nan 0.000 0.446 67 K N 2.175 122.596 120.400 0.034 0.000 2.218 67 K HA 0.011 4.331 4.320 -0.000 0.000 0.276 67 K C -0.553 176.071 176.600 0.039 0.000 1.022 67 K CA -0.432 55.863 56.287 0.012 0.000 0.946 67 K CB 0.524 33.004 32.500 -0.032 0.000 1.000 67 K HN 0.153 nan 8.250 nan 0.000 0.468 68 E N 3.537 123.750 120.200 0.022 0.000 2.398 68 E HA 0.037 4.387 4.350 -0.000 0.000 0.263 68 E C -0.585 176.035 176.600 0.033 0.000 1.046 68 E CA -0.137 56.279 56.400 0.028 0.000 0.908 68 E CB 0.476 30.178 29.700 0.003 0.000 0.963 68 E HN 0.386 nan 8.360 nan 0.000 0.431 69 I N 2.197 122.796 120.570 0.049 0.000 2.321 69 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 69 I C 0.626 176.761 176.117 0.030 0.000 0.998 69 I CA -0.354 60.974 61.300 0.047 0.000 1.227 69 I CB 1.139 39.182 38.000 0.072 0.000 1.368 69 I HN 0.257 nan 8.210 nan 0.000 0.466 70 K N 6.696 127.110 120.400 0.023 0.000 2.322 70 K HA 0.455 4.775 4.320 -0.000 0.000 0.283 70 K C -0.258 176.355 176.600 0.022 0.000 1.042 70 K CA -0.468 55.830 56.287 0.017 0.000 0.958 70 K CB 0.857 33.365 32.500 0.014 0.000 0.984 70 K HN 0.469 nan 8.250 nan 0.000 0.473 71 R N 3.042 123.552 120.500 0.018 0.000 2.589 71 R HA 0.178 4.518 4.340 -0.000 0.000 0.293 71 R C -1.666 174.643 176.300 0.015 0.000 0.963 71 R CA -2.002 54.110 56.100 0.019 0.000 0.905 71 R CB 1.273 31.585 30.300 0.020 0.000 1.144 71 R HN 0.406 nan 8.270 nan 0.000 0.459 72 P HA -0.225 nan 4.420 nan 0.000 0.220 72 P C 0.285 177.591 177.300 0.011 0.000 1.144 72 P CA 1.424 64.532 63.100 0.014 0.000 0.800 72 P CB 0.129 31.838 31.700 0.015 0.000 0.772 73 D N -1.338 119.068 120.400 0.010 0.000 2.336 73 D HA 0.013 4.653 4.640 -0.000 0.000 0.229 73 D C 1.333 177.636 176.300 0.005 0.000 1.061 73 D CA 0.637 54.642 54.000 0.007 0.000 0.875 73 D CB -0.566 40.238 40.800 0.007 0.000 0.904 73 D HN 0.223 nan 8.370 nan 0.000 0.525 74 G N 0.647 109.450 108.800 0.005 0.000 2.234 74 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 74 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 74 G C 0.390 175.290 174.900 0.000 0.000 0.987 74 G CA 0.472 45.574 45.100 0.003 0.000 0.625 74 G HN 0.637 nan 8.290 nan 0.000 0.532 75 S N 0.229 115.929 115.700 0.000 0.000 2.589 75 S HA 0.721 5.191 4.470 -0.000 0.000 0.265 75 S C 0.476 175.074 174.600 -0.003 0.000 1.342 75 S CA 1.125 59.323 58.200 -0.004 0.000 1.005 75 S CB 1.064 64.262 63.200 -0.003 0.000 0.909 75 S HN 1.975 nan 8.310 nan 0.000 0.555 76 A N 2.711 125.524 122.820 -0.012 0.000 2.556 76 A HA 0.809 5.129 4.320 -0.000 0.000 0.294 76 A C -1.112 176.454 177.584 -0.030 0.000 1.091 76 A CA -0.730 51.300 52.037 -0.011 0.000 0.704 76 A CB 1.248 20.241 19.000 -0.011 0.000 1.300 76 A HN 0.956 nan 8.150 nan 0.000 0.406 77 I N 0.967 121.519 120.570 -0.029 0.000 2.610 77 I HA 0.588 4.758 4.170 -0.000 0.000 0.289 77 I C -0.800 175.271 176.117 -0.077 0.000 1.163 77 I CA -0.578 60.666 61.300 -0.093 0.000 1.044 77 I CB 1.649 39.589 38.000 -0.100 0.000 1.251 77 I HN 0.984 nan 8.210 nan 0.000 0.424 78 R N 5.387 125.799 120.500 -0.146 0.000 2.803 78 R HA 0.633 4.973 4.340 -0.000 0.000 0.276 78 R C -1.589 174.596 176.300 -0.192 0.000 0.978 78 R CA -0.451 55.620 56.100 -0.049 0.000 0.939 78 R CB 1.808 32.099 30.300 -0.015 0.000 1.179 78 R HN 0.378 nan 8.270 nan 0.000 0.472 79 F N 0.372 120.317 119.950 -0.008 0.000 2.537 79 F HA 0.359 4.886 4.527 -0.000 0.000 0.232 79 F C 0.817 176.615 175.800 -0.003 0.000 1.007 79 F CA -0.144 57.853 58.000 -0.004 0.000 1.042 79 F CB 0.481 39.479 39.000 -0.003 0.000 2.119 79 F HN 0.637 nan 8.300 nan 0.000 0.625 80 D N -2.434 118.119 120.400 0.255 0.000 2.266 80 D HA 0.112 4.752 4.640 -0.000 0.000 0.304 80 D C -1.291 175.070 176.300 0.103 0.000 1.080 80 D CA 0.256 54.332 54.000 0.125 0.000 0.850 80 D CB 0.534 41.394 40.800 0.101 0.000 1.515 80 D HN 0.408 nan 8.370 nan 0.000 0.531 81 D N -0.422 120.049 120.400 0.118 0.000 2.552 81 D HA 0.324 4.963 4.640 -0.000 0.000 0.239 81 D C -0.838 175.485 176.300 0.039 0.000 1.139 81 D CA -0.777 53.262 54.000 0.065 0.000 0.914 81 D CB 0.543 41.372 40.800 0.048 0.000 1.461 81 D HN -0.148 nan 8.370 nan 0.000 0.462 82 N N -0.413 118.295 118.700 0.014 0.000 2.430 82 N HA 0.695 5.435 4.740 -0.000 0.000 0.292 82 N C -1.001 174.480 175.510 -0.048 0.000 1.051 82 N CA -0.784 52.247 53.050 -0.031 0.000 0.917 82 N CB 2.024 40.504 38.487 -0.011 0.000 1.164 82 N HN 0.716 nan 8.380 nan 0.000 0.484 83 A N 0.107 122.862 122.820 -0.107 0.000 2.594 83 A HA 0.946 5.266 4.320 -0.000 0.000 0.291 83 A C -1.427 176.078 177.584 -0.131 0.000 1.105 83 A CA -0.559 51.420 52.037 -0.097 0.000 0.694 83 A CB 1.273 20.221 19.000 -0.086 0.000 1.291 83 A HN 0.946 nan 8.150 nan 0.000 0.410 84 A N -0.354 122.401 122.820 -0.110 0.000 2.486 84 A HA 0.831 5.151 4.320 -0.000 0.000 0.289 84 A C -1.367 176.146 177.584 -0.117 0.000 1.176 84 A CA -0.558 51.402 52.037 -0.129 0.000 0.757 84 A CB 1.312 20.248 19.000 -0.107 0.000 1.337 84 A HN 1.497 nan 8.150 nan 0.000 0.423 85 V N 1.334 121.167 119.914 -0.135 0.000 2.409 85 V HA 0.332 4.452 4.120 -0.000 0.000 0.291 85 V C -0.584 175.459 176.094 -0.084 0.000 1.020 85 V CA -0.288 61.943 62.300 -0.115 0.000 0.848 85 V CB 1.126 32.862 31.823 -0.144 0.000 0.990 85 V HN 0.671 nan 8.190 nan 0.000 0.430 86 I N 6.209 126.744 120.570 -0.058 0.000 2.754 86 I HA 0.183 4.352 4.170 -0.000 0.000 0.285 86 I C 0.104 176.209 176.117 -0.020 0.000 1.166 86 I CA 0.729 62.006 61.300 -0.037 0.000 1.417 86 I CB 0.195 38.178 38.000 -0.029 0.000 1.382 86 I HN 0.287 nan 8.210 nan 0.000 0.588 87 I N 4.374 124.944 120.570 0.001 0.000 3.002 87 I HA 0.369 4.539 4.170 -0.000 0.000 0.310 87 I C -0.088 176.045 176.117 0.027 0.000 1.087 87 I CA -0.783 60.537 61.300 0.033 0.000 1.017 87 I CB 1.702 39.748 38.000 0.077 0.000 1.226 87 I HN 0.566 nan 8.210 nan 0.000 0.443 88 N N 1.680 120.400 118.700 0.033 0.000 2.472 88 N HA 0.237 4.977 4.740 -0.000 0.000 0.289 88 N C 0.453 175.975 175.510 0.020 0.000 1.156 88 N CA -0.260 52.801 53.050 0.019 0.000 0.940 88 N CB 1.484 39.978 38.487 0.011 0.000 1.200 88 N HN 0.420 nan 8.380 nan 0.000 0.511 89 N N 0.644 119.350 118.700 0.009 0.000 2.364 89 N HA -0.124 4.615 4.740 -0.000 0.000 0.183 89 N C 0.862 176.370 175.510 -0.003 0.000 1.022 89 N CA 1.355 54.408 53.050 0.006 0.000 0.883 89 N CB 0.135 38.623 38.487 0.001 0.000 0.965 89 N HN 0.567 nan 8.380 nan 0.000 0.438 90 Q N -0.225 119.570 119.800 -0.008 0.000 2.472 90 Q HA 0.129 4.468 4.340 -0.000 0.000 0.208 90 Q C -0.076 175.904 176.000 -0.033 0.000 0.958 90 Q CA 0.257 56.047 55.803 -0.022 0.000 0.932 90 Q CB 0.595 29.320 28.738 -0.020 0.000 1.007 90 Q HN 0.177 nan 8.270 nan 0.000 0.508 91 L N -0.233 120.987 121.223 -0.004 0.000 4.696 91 L HA -0.165 4.175 4.340 -0.000 0.000 0.398 91 L C -0.449 176.456 176.870 0.059 0.000 0.971 91 L CA 0.903 55.757 54.840 0.024 0.000 1.427 91 L CB -2.196 39.806 42.059 -0.094 0.000 1.965 91 L HN 0.370 nan 8.230 nan 0.000 0.593 92 E N 2.500 122.719 120.200 0.032 0.000 2.331 92 E HA 0.308 4.658 4.350 -0.000 0.000 0.272 92 E C -1.904 174.722 176.600 0.043 0.000 1.036 92 E CA -1.707 54.714 56.400 0.036 0.000 0.864 92 E CB 0.761 30.467 29.700 0.010 0.000 1.035 92 E HN 0.085 nan 8.360 nan 0.000 0.408 93 P HA 0.044 nan 4.420 nan 0.000 0.271 93 P C 0.016 177.314 177.300 -0.005 0.000 1.226 93 P CA 0.121 63.227 63.100 0.011 0.000 0.765 93 P CB 0.652 32.344 31.700 -0.013 0.000 0.835 94 R N 2.102 122.598 120.500 -0.007 0.000 2.241 94 R HA -0.020 4.320 4.340 -0.000 0.000 0.224 94 R C 1.508 177.799 176.300 -0.015 0.000 1.101 94 R CA 0.854 56.949 56.100 -0.008 0.000 0.995 94 R CB -0.310 29.986 30.300 -0.007 0.000 0.870 94 R HN 0.576 nan 8.270 nan 0.000 0.463 95 G N -0.701 108.081 108.800 -0.030 0.000 2.621 95 G HA2 0.107 4.067 3.960 -0.000 0.000 0.271 95 G HA3 0.107 4.067 3.960 -0.000 0.000 0.271 95 G C 0.700 175.571 174.900 -0.049 0.000 1.236 95 G CA 0.164 45.237 45.100 -0.045 0.000 0.958 95 G HN 0.218 nan 8.290 nan 0.000 0.512 96 T N -3.740 110.779 114.554 -0.059 0.000 2.975 96 T HA 0.349 4.699 4.350 -0.000 0.000 0.261 96 T C 0.910 175.563 174.700 -0.078 0.000 0.984 96 T CA -0.103 61.969 62.100 -0.046 0.000 0.911 96 T CB 0.307 69.166 68.868 -0.015 0.000 1.127 96 T HN 0.456 nan 8.240 nan 0.000 0.514 97 R N -0.207 120.197 120.500 -0.159 0.000 3.003 97 R HA 0.824 5.164 4.340 -0.000 0.000 0.251 97 R C -1.800 174.212 176.300 -0.479 0.000 1.265 97 R CA -0.871 55.064 56.100 -0.274 0.000 1.026 97 R CB 1.689 31.827 30.300 -0.270 0.000 1.307 97 R HN 0.129 nan 8.270 nan 0.000 0.475 98 V N 1.471 120.996 119.914 -0.649 0.000 2.775 98 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 98 V C -1.977 173.777 176.094 -0.567 0.000 1.226 98 V CA -0.735 61.178 62.300 -0.644 0.000 0.934 98 V CB 1.434 33.081 31.823 -0.293 0.000 1.056 98 V HN 0.556 nan 8.190 nan 0.000 0.436 99 F N 5.433 125.372 119.950 -0.018 0.000 2.420 99 F HA 0.975 5.502 4.527 -0.000 0.000 0.342 99 F C 0.975 176.769 175.800 -0.011 0.000 1.113 99 F CA 0.075 58.069 58.000 -0.009 0.000 1.059 99 F CB 1.472 40.469 39.000 -0.006 0.000 1.128 99 F HN 1.164 nan 8.300 nan 0.000 0.475 100 G N 2.818 111.721 108.800 0.172 0.000 2.662 100 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.686 100 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.686 100 G C -3.199 171.752 174.900 0.084 0.000 1.271 100 G CA -1.485 43.687 45.100 0.120 0.000 0.816 100 G HN 0.515 nan 8.290 nan 0.000 0.608 101 P HA 0.519 nan 4.420 nan 0.000 0.273 101 P C 0.151 177.496 177.300 0.076 0.000 1.250 101 P CA 0.454 63.653 63.100 0.165 0.000 0.793 101 P CB 1.184 33.079 31.700 0.324 0.000 1.011 102 V N -4.586 115.379 119.914 0.085 0.000 3.012 102 V HA 0.763 4.883 4.120 -0.000 0.000 0.307 102 V C -0.469 175.677 176.094 0.086 0.000 1.166 102 V CA -1.527 60.748 62.300 -0.040 0.000 0.974 102 V CB 1.164 32.933 31.823 -0.091 0.000 1.040 102 V HN 0.712 nan 8.190 nan 0.000 0.428 103 A N 3.395 126.244 122.820 0.048 0.000 2.520 103 A HA 0.414 4.734 4.320 -0.000 0.000 0.245 103 A C 1.365 178.988 177.584 0.065 0.000 1.072 103 A CA 0.397 52.510 52.037 0.128 0.000 0.761 103 A CB 0.050 19.110 19.000 0.100 0.000 1.004 103 A HN 1.347 nan 8.150 nan 0.000 0.499 104 R N 1.335 121.880 120.500 0.076 0.000 2.193 104 R HA -0.168 4.172 4.340 -0.000 0.000 0.229 104 R C 0.560 176.892 176.300 0.053 0.000 1.110 104 R CA 1.844 57.977 56.100 0.056 0.000 0.988 104 R CB -0.294 30.036 30.300 0.051 0.000 0.871 104 R HN 0.692 nan 8.270 nan 0.000 0.458 105 E N 1.347 121.579 120.200 0.053 0.000 2.233 105 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 105 E C 1.831 178.470 176.600 0.066 0.000 1.004 105 E CA 1.151 57.583 56.400 0.053 0.000 0.819 105 E CB -0.227 29.500 29.700 0.046 0.000 0.738 105 E HN 0.387 nan 8.360 nan 0.000 0.478 106 L N -0.161 121.090 121.223 0.046 0.000 2.083 106 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 106 L C 2.562 179.534 176.870 0.170 0.000 1.083 106 L CA 1.223 56.102 54.840 0.065 0.000 0.752 106 L CB -0.195 41.841 42.059 -0.038 0.000 0.899 106 L HN 0.133 nan 8.230 nan 0.000 0.433 107 R N 0.114 120.678 120.500 0.108 0.000 2.082 107 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 107 R C 2.193 178.551 176.300 0.095 0.000 1.136 107 R CA 1.799 57.958 56.100 0.098 0.000 0.935 107 R CB -0.119 30.217 30.300 0.061 0.000 0.842 107 R HN 0.356 nan 8.270 nan 0.000 0.430 108 E N 0.905 121.153 120.200 0.079 0.000 2.114 108 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 108 E C 1.377 178.024 176.600 0.078 0.000 1.008 108 E CA 1.206 57.644 56.400 0.064 0.000 0.810 108 E CB -0.225 29.509 29.700 0.058 0.000 0.739 108 E HN 0.320 nan 8.360 nan 0.000 0.456 109 K N 0.236 120.723 120.400 0.145 0.000 2.569 109 K HA 0.069 4.389 4.320 -0.000 0.000 0.193 109 K C 0.612 177.265 176.600 0.088 0.000 1.026 109 K CA 0.604 57.005 56.287 0.191 0.000 1.093 109 K CB -0.008 32.698 32.500 0.344 0.000 0.849 109 K HN 0.306 nan 8.250 nan 0.000 0.509 110 G N 1.581 110.398 108.800 0.029 0.000 2.370 110 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.295 110 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.295 110 G C -0.136 174.536 174.900 -0.380 0.000 1.045 110 G CA -0.315 44.699 45.100 -0.144 0.000 1.199 110 G HN 0.348 nan 8.290 nan 0.000 0.513 111 F N 0.035 119.978 119.950 -0.013 0.000 2.810 111 F HA 0.395 4.922 4.527 -0.000 0.000 0.353 111 F C 1.985 177.774 175.800 -0.018 0.000 1.227 111 F CA -0.132 57.857 58.000 -0.018 0.000 1.210 111 F CB 0.174 39.161 39.000 -0.023 0.000 1.039 111 F HN 0.334 nan 8.300 nan 0.000 0.509 112 M N 0.057 119.707 119.600 0.084 0.000 2.186 112 M HA -0.406 4.074 4.480 -0.000 0.000 0.249 112 M C 2.070 178.404 176.300 0.056 0.000 1.081 112 M CA 2.150 57.482 55.300 0.053 0.000 1.072 112 M CB -0.108 32.500 32.600 0.014 0.000 1.318 112 M HN 0.260 nan 8.290 nan 0.000 0.405 113 K N -0.187 120.249 120.400 0.058 0.000 2.026 113 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 113 K C 1.742 178.367 176.600 0.042 0.000 1.048 113 K CA 1.503 57.815 56.287 0.042 0.000 0.929 113 K CB -0.253 32.268 32.500 0.034 0.000 0.713 113 K HN 0.441 nan 8.250 nan 0.000 0.439 114 I N 0.780 121.398 120.570 0.079 0.000 2.315 114 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 114 I C 2.418 178.536 176.117 0.001 0.000 1.117 114 I CA 0.942 62.254 61.300 0.021 0.000 1.404 114 I CB -1.542 36.455 38.000 -0.006 0.000 1.071 114 I HN -0.142 nan 8.210 nan 0.000 0.419 115 V N 2.095 122.030 119.914 0.035 0.000 2.214 115 V HA -0.310 3.809 4.120 -0.000 0.000 0.245 115 V C 2.931 179.033 176.094 0.013 0.000 1.047 115 V CA 2.692 65.007 62.300 0.025 0.000 0.998 115 V CB -1.072 30.778 31.823 0.045 0.000 0.633 115 V HN 0.604 nan 8.190 nan 0.000 0.446 116 S N 0.184 115.894 115.700 0.017 0.000 2.368 116 S HA -0.277 4.193 4.470 -0.000 0.000 0.226 116 S C 2.046 176.645 174.600 -0.001 0.000 1.044 116 S CA 2.003 60.209 58.200 0.009 0.000 1.062 116 S CB -0.984 62.222 63.200 0.009 0.000 0.931 116 S HN 0.419 nan 8.310 nan 0.000 0.440 117 L N 1.416 122.632 121.223 -0.012 0.000 2.263 117 L HA -0.003 4.337 4.340 -0.000 0.000 0.216 117 L C 1.572 178.416 176.870 -0.044 0.000 1.111 117 L CA 0.902 55.721 54.840 -0.034 0.000 0.773 117 L CB -1.225 40.803 42.059 -0.052 0.000 0.906 117 L HN 0.535 nan 8.230 nan 0.000 0.439 118 A N -0.284 122.518 122.820 -0.030 0.000 2.322 118 A HA 0.347 4.667 4.320 -0.000 0.000 0.269 118 A C -1.243 176.342 177.584 0.002 0.000 1.094 118 A CA -1.118 50.903 52.037 -0.026 0.000 0.807 118 A CB 0.157 19.145 19.000 -0.020 0.000 1.047 118 A HN 0.016 nan 8.150 nan 0.000 0.487 119 P HA -0.013 nan 4.420 nan 0.000 0.217 119 P C 0.222 177.546 177.300 0.040 0.000 1.154 119 P CA 1.081 64.204 63.100 0.037 0.000 0.841 119 P CB 0.381 32.116 31.700 0.059 0.000 0.788 120 E N -0.780 119.449 120.200 0.049 0.000 2.292 120 E HA 0.409 4.759 4.350 -0.000 0.000 0.272 120 E C -1.608 175.030 176.600 0.063 0.000 0.881 120 E CA -0.768 55.665 56.400 0.055 0.000 0.754 120 E CB 2.622 32.360 29.700 0.064 0.000 1.201 120 E HN -0.355 nan 8.360 nan 0.000 0.425 121 V N 6.054 126.001 119.914 0.055 0.000 2.277 121 V HA 0.287 4.407 4.120 -0.000 0.000 0.269 121 V C 0.133 176.268 176.094 0.068 0.000 1.036 121 V CA -0.279 62.057 62.300 0.061 0.000 0.821 121 V CB 0.391 32.241 31.823 0.044 0.000 1.052 121 V HN 0.660 nan 8.190 nan 0.000 0.462 122 L N 0.000 121.285 121.223 0.103 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.884 54.840 0.073 0.000 0.813 122 L CB 0.000 42.094 42.059 0.058 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502