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 3b9k_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPAS LSASLGDKVT ITCQASQNID KYIAWYQQKP GKAPRQLIHY DATA SEQUENCE TSTLVSGTPS RFSGSGSGRD YTFSISSVES EDIASYYCLQ YDTLXYTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SMEQLTSGGA TVVcFVNNFY PRDISVKWKI DATA SEQUENCE DGSEQRDGVL DSVTDQDSKD STYSMSSTLS LTKVEYERHN LYTcEVVHKT DATA SEQUENCE SSSPVVKSFN RGEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.004 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 I N 0.910 121.472 120.570 -0.013 0.000 2.474 2 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 2 I C 0.482 176.601 176.117 0.002 0.000 1.048 2 I CA -0.102 61.193 61.300 -0.009 0.000 1.383 2 I CB 0.615 38.599 38.000 -0.025 0.000 1.412 2 I HN -0.015 nan 8.210 nan 0.000 0.531 3 K N 6.340 126.749 120.400 0.014 0.000 2.156 3 K HA 0.657 4.977 4.320 -0.000 0.000 0.250 3 K C -0.949 175.671 176.600 0.033 0.000 0.955 3 K CA -0.853 55.450 56.287 0.027 0.000 0.855 3 K CB 1.674 34.194 32.500 0.032 0.000 1.101 3 K HN 0.390 nan 8.250 nan 0.000 0.434 4 M N 1.806 121.433 119.600 0.045 0.000 2.259 4 M HA 0.228 4.708 4.480 -0.000 0.000 0.304 4 M C -0.929 175.416 176.300 0.076 0.000 1.019 4 M CA -0.517 54.816 55.300 0.055 0.000 0.922 4 M CB 1.754 34.377 32.600 0.039 0.000 1.600 4 M HN 0.468 nan 8.290 nan 0.000 0.433 5 T N 2.504 117.109 114.554 0.085 0.000 3.042 5 T HA 0.321 4.670 4.350 -0.000 0.000 0.356 5 T C 0.019 174.790 174.700 0.119 0.000 1.233 5 T CA -0.359 61.797 62.100 0.092 0.000 1.038 5 T CB 0.727 69.642 68.868 0.078 0.000 1.089 5 T HN 0.564 nan 8.240 nan 0.000 0.531 6 Q N 2.057 121.935 119.800 0.130 0.000 2.299 6 Q HA 0.544 4.884 4.340 -0.000 0.000 0.246 6 Q C -0.444 175.643 176.000 0.145 0.000 0.935 6 Q CA -0.218 55.688 55.803 0.171 0.000 0.887 6 Q CB 0.753 29.596 28.738 0.175 0.000 1.223 6 Q HN 0.608 nan 8.270 nan 0.000 0.439 7 S N 3.298 119.096 115.700 0.164 0.000 2.537 7 S HA 0.603 5.073 4.470 -0.000 0.000 0.271 7 S C -2.842 171.829 174.600 0.118 0.000 1.148 7 S CA -1.262 57.010 58.200 0.120 0.000 0.868 7 S CB 1.724 64.983 63.200 0.099 0.000 1.115 7 S HN 0.550 nan 8.310 nan 0.000 0.461 8 P HA 0.329 nan 4.420 nan 0.000 0.278 8 P C 0.575 177.914 177.300 0.065 0.000 1.258 8 P CA -0.272 62.867 63.100 0.065 0.000 0.811 8 P CB 0.828 32.557 31.700 0.049 0.000 1.063 9 A N 1.677 124.529 122.820 0.052 0.000 2.032 9 A HA -0.072 4.248 4.320 -0.000 0.000 0.221 9 A C 1.052 178.664 177.584 0.046 0.000 1.165 9 A CA 2.101 54.166 52.037 0.046 0.000 0.645 9 A CB -0.981 18.041 19.000 0.037 0.000 0.807 9 A HN 0.822 nan 8.150 nan 0.000 0.453 10 S N -2.886 112.844 115.700 0.050 0.000 2.565 10 S HA 0.658 5.128 4.470 -0.000 0.000 0.274 10 S C -1.281 173.355 174.600 0.060 0.000 1.144 10 S CA -0.878 57.358 58.200 0.060 0.000 0.849 10 S CB 0.578 63.809 63.200 0.052 0.000 1.103 10 S HN 0.417 nan 8.310 nan 0.000 0.455 11 L N 1.355 122.624 121.223 0.077 0.000 2.409 11 L HA 0.753 5.093 4.340 -0.000 0.000 0.262 11 L C -0.708 176.216 176.870 0.089 0.000 0.992 11 L CA -0.717 54.163 54.840 0.067 0.000 0.817 11 L CB 2.644 44.735 42.059 0.054 0.000 1.350 11 L HN 0.792 nan 8.230 nan 0.000 0.411 12 S N 1.228 116.977 115.700 0.082 0.000 2.561 12 S HA 0.838 5.308 4.470 -0.000 0.000 0.303 12 S C -0.764 173.884 174.600 0.079 0.000 1.110 12 S CA -0.571 57.699 58.200 0.116 0.000 1.034 12 S CB 1.900 65.189 63.200 0.147 0.000 1.010 12 S HN 0.652 nan 8.310 nan 0.000 0.482 13 A N 2.336 125.200 122.820 0.072 0.000 2.393 13 A HA 0.785 5.105 4.320 -0.000 0.000 0.306 13 A C -0.205 177.392 177.584 0.021 0.000 1.050 13 A CA -0.647 51.408 52.037 0.030 0.000 0.724 13 A CB 1.310 20.314 19.000 0.006 0.000 1.248 13 A HN 0.587 nan 8.150 nan 0.000 0.424 14 S N 1.557 117.260 115.700 0.005 0.000 2.565 14 S HA 0.402 4.871 4.470 -0.000 0.000 0.276 14 S C 0.433 175.018 174.600 -0.024 0.000 1.326 14 S CA -0.465 57.727 58.200 -0.013 0.000 1.045 14 S CB 0.211 63.403 63.200 -0.014 0.000 0.918 14 S HN 0.559 nan 8.310 nan 0.000 0.505 15 L N 2.733 123.940 121.223 -0.027 0.000 2.653 15 L HA 0.035 4.375 4.340 -0.000 0.000 0.288 15 L C 1.627 178.473 176.870 -0.039 0.000 1.243 15 L CA 0.761 55.581 54.840 -0.033 0.000 0.906 15 L CB -0.727 41.314 42.059 -0.030 0.000 1.154 15 L HN 1.094 nan 8.230 nan 0.000 0.498 16 G N 1.652 110.421 108.800 -0.052 0.000 2.258 16 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.233 16 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.233 16 G C 0.126 174.985 174.900 -0.068 0.000 1.006 16 G CA -0.122 44.943 45.100 -0.058 0.000 0.620 16 G HN 0.614 nan 8.290 nan 0.000 0.511 17 D N 0.840 121.201 120.400 -0.063 0.000 2.362 17 D HA 0.427 5.067 4.640 -0.000 0.000 0.242 17 D C 0.552 176.793 176.300 -0.098 0.000 1.132 17 D CA 0.124 54.084 54.000 -0.067 0.000 0.907 17 D CB 1.007 41.778 40.800 -0.048 0.000 1.195 17 D HN 0.424 nan 8.370 nan 0.000 0.429 18 K N 0.989 121.328 120.400 -0.101 0.000 2.258 18 K HA 0.379 4.699 4.320 -0.000 0.000 0.284 18 K C -0.737 175.786 176.600 -0.129 0.000 1.051 18 K CA -0.599 55.608 56.287 -0.133 0.000 0.923 18 K CB 0.570 33.000 32.500 -0.116 0.000 1.046 18 K HN 0.284 nan 8.250 nan 0.000 0.474 19 V N 0.221 120.032 119.914 -0.171 0.000 2.864 19 V HA 0.640 4.760 4.120 -0.000 0.000 0.314 19 V C -0.621 175.354 176.094 -0.199 0.000 1.073 19 V CA -0.741 61.468 62.300 -0.151 0.000 0.956 19 V CB 1.705 33.454 31.823 -0.124 0.000 1.023 19 V HN 0.772 nan 8.190 nan 0.000 0.435 20 T N 3.808 118.280 114.554 -0.137 0.000 2.848 20 T HA 0.715 5.065 4.350 -0.000 0.000 0.285 20 T C -0.724 173.938 174.700 -0.063 0.000 0.995 20 T CA -0.422 61.595 62.100 -0.139 0.000 0.970 20 T CB 0.762 69.570 68.868 -0.100 0.000 0.976 20 T HN 0.691 nan 8.240 nan 0.000 0.441 21 I N 3.347 123.891 120.570 -0.044 0.000 2.577 21 I HA 0.471 4.641 4.170 -0.000 0.000 0.305 21 I C 0.603 176.783 176.117 0.106 0.000 0.986 21 I CA -0.754 60.580 61.300 0.058 0.000 1.189 21 I CB 2.214 40.284 38.000 0.116 0.000 1.355 21 I HN 0.519 nan 8.210 nan 0.000 0.476 22 T N 2.910 117.588 114.554 0.207 0.000 2.930 22 T HA 0.524 4.874 4.350 -0.000 0.000 0.290 22 T C -1.322 173.610 174.700 0.386 0.000 1.052 22 T CA -0.439 61.820 62.100 0.264 0.000 1.017 22 T CB 1.947 70.910 68.868 0.157 0.000 1.137 22 T HN 0.734 nan 8.240 nan 0.000 0.511 23 C N 2.140 121.668 119.300 0.380 0.000 3.090 23 C HA 0.725 5.185 4.460 -0.000 0.000 0.347 23 C C -1.813 173.331 174.990 0.257 0.000 1.147 23 C CA -0.459 58.747 59.018 0.313 0.000 1.305 23 C CB 1.168 29.102 27.740 0.322 0.000 1.692 23 C HN 1.017 nan 8.230 nan 0.000 0.506 24 Q N 3.716 123.623 119.800 0.178 0.000 2.309 24 Q HA 0.716 5.055 4.340 -0.000 0.000 0.270 24 Q C -0.581 175.490 176.000 0.118 0.000 1.023 24 Q CA -0.223 55.663 55.803 0.138 0.000 0.758 24 Q CB 1.825 30.617 28.738 0.090 0.000 1.247 24 Q HN 1.127 nan 8.270 nan 0.000 0.455 25 A N 2.186 125.086 122.820 0.134 0.000 2.316 25 A HA 0.387 4.707 4.320 -0.000 0.000 0.284 25 A C 0.950 178.573 177.584 0.065 0.000 1.115 25 A CA 0.069 52.163 52.037 0.094 0.000 0.812 25 A CB 0.775 19.841 19.000 0.110 0.000 1.064 25 A HN 1.018 nan 8.150 nan 0.000 0.489 26 S N 0.514 116.241 115.700 0.045 0.000 2.442 26 S HA -0.064 4.406 4.470 -0.000 0.000 0.236 26 S C 0.690 175.308 174.600 0.030 0.000 1.007 26 S CA 1.214 59.435 58.200 0.034 0.000 0.965 26 S CB -0.443 62.772 63.200 0.026 0.000 0.773 26 S HN 0.988 nan 8.310 nan 0.000 0.504 27 Q N 0.070 119.890 119.800 0.033 0.000 2.565 27 Q HA 0.392 4.732 4.340 -0.000 0.000 0.294 27 Q C -1.378 174.650 176.000 0.046 0.000 1.005 27 Q CA -1.137 54.684 55.803 0.030 0.000 0.771 27 Q CB 0.543 29.292 28.738 0.019 0.000 1.486 27 Q HN 0.017 nan 8.270 nan 0.000 0.422 28 N N 1.440 120.166 118.700 0.042 0.000 2.365 28 N HA -0.028 4.712 4.740 -0.000 0.000 0.265 28 N C 0.437 175.986 175.510 0.065 0.000 1.288 28 N CA 0.409 53.494 53.050 0.058 0.000 0.869 28 N CB 0.330 38.841 38.487 0.039 0.000 1.071 28 N HN 0.690 nan 8.380 nan 0.000 0.480 29 I N -0.922 119.707 120.570 0.098 0.000 3.941 29 I HA 0.262 4.432 4.170 -0.000 0.000 0.335 29 I C -0.383 175.746 176.117 0.021 0.000 1.402 29 I CA -0.341 60.986 61.300 0.045 0.000 1.112 29 I CB -0.054 37.924 38.000 -0.037 0.000 1.043 29 I HN 0.168 nan 8.210 nan 0.000 0.395 30 D N 3.322 123.737 120.400 0.024 0.000 2.686 30 D HA -0.213 4.427 4.640 -0.000 0.000 0.235 30 D C 0.706 176.744 176.300 -0.436 0.000 1.160 30 D CA 1.110 55.046 54.000 -0.107 0.000 0.645 30 D CB -0.792 39.993 40.800 -0.024 0.000 1.039 30 D HN 0.740 nan 8.370 nan 0.000 0.423 31 K N -2.985 117.229 120.400 -0.311 0.000 3.584 31 K HA -0.286 4.033 4.320 -0.000 0.000 0.300 31 K C -0.133 176.070 176.600 -0.662 0.000 1.285 31 K CA 1.161 57.112 56.287 -0.560 0.000 1.008 31 K CB -1.460 30.513 32.500 -0.878 0.000 1.271 31 K HN 0.318 nan 8.250 nan 0.000 0.447 32 Y N 1.239 121.326 120.300 -0.356 0.000 2.532 32 Y HA 0.371 4.921 4.550 -0.000 0.000 0.337 32 Y C 0.460 175.835 175.900 -0.876 0.000 1.274 32 Y CA -0.153 57.522 58.100 -0.708 0.000 1.817 32 Y CB 0.036 38.003 38.460 -0.823 0.000 1.769 32 Y HN 0.170 nan 8.280 nan 0.000 0.447 33 I N 1.035 121.380 120.570 -0.375 0.000 2.686 33 I HA 0.873 5.043 4.170 -0.000 0.000 0.295 33 I C -1.201 175.007 176.117 0.151 0.000 1.114 33 I CA -0.807 60.362 61.300 -0.219 0.000 1.038 33 I CB 1.618 39.268 38.000 -0.584 0.000 1.238 33 I HN 0.313 nan 8.210 nan 0.000 0.420 34 A N 5.485 128.385 122.820 0.132 0.000 2.469 34 A HA 0.802 5.122 4.320 -0.000 0.000 0.299 34 A C -2.349 175.112 177.584 -0.205 0.000 1.098 34 A CA -0.455 51.637 52.037 0.091 0.000 0.737 34 A CB 1.128 20.203 19.000 0.124 0.000 1.312 34 A HN 0.745 nan 8.150 nan 0.000 0.414 35 W N -0.000 121.284 121.300 -0.025 0.000 2.739 35 W HA 0.662 5.321 4.660 -0.000 0.000 0.331 35 W C -1.344 175.055 176.519 -0.200 0.000 1.049 35 W CA 0.024 57.319 57.345 -0.083 0.000 1.234 35 W CB 1.632 30.871 29.460 -0.369 0.000 1.404 35 W HN 0.609 nan 8.180 nan 0.000 0.477 36 Y N 1.244 121.676 120.300 0.220 0.000 2.524 36 Y HA 0.401 4.951 4.550 -0.000 0.000 0.344 36 Y C 0.094 176.044 175.900 0.082 0.000 1.012 36 Y CA -1.336 56.844 58.100 0.133 0.000 1.068 36 Y CB 2.050 40.584 38.460 0.123 0.000 1.249 36 Y HN 0.295 nan 8.280 nan 0.000 0.468 37 Q N 2.289 122.142 119.800 0.088 0.000 2.274 37 Q HA 0.416 4.756 4.340 -0.000 0.000 0.260 37 Q C -1.408 174.531 176.000 -0.102 0.000 0.974 37 Q CA -0.785 54.868 55.803 -0.251 0.000 0.876 37 Q CB 1.787 30.401 28.738 -0.207 0.000 1.297 37 Q HN 0.790 nan 8.270 nan 0.000 0.446 38 Q N 2.630 122.335 119.800 -0.159 0.000 2.372 38 Q HA 0.441 4.780 4.340 -0.000 0.000 0.273 38 Q C -1.685 174.279 176.000 -0.061 0.000 1.078 38 Q CA -0.646 55.123 55.803 -0.056 0.000 0.806 38 Q CB 1.902 30.648 28.738 0.014 0.000 1.332 38 Q HN 0.504 nan 8.270 nan 0.000 0.435 39 K N 3.157 123.537 120.400 -0.033 0.000 2.316 39 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 39 K C -2.614 173.981 176.600 -0.007 0.000 0.934 39 K CA -2.125 54.154 56.287 -0.013 0.000 0.802 39 K CB 1.828 34.325 32.500 -0.004 0.000 1.171 39 K HN 0.417 nan 8.250 nan 0.000 0.426 40 P HA -0.130 nan 4.420 nan 0.000 0.257 40 P C 0.484 177.780 177.300 -0.007 0.000 1.162 40 P CA 1.395 64.497 63.100 0.003 0.000 0.762 40 P CB 0.247 31.954 31.700 0.011 0.000 0.753 41 G N 1.577 110.368 108.800 -0.016 0.000 2.159 41 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.256 41 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.256 41 G C -0.021 174.861 174.900 -0.030 0.000 0.977 41 G CA -0.169 44.918 45.100 -0.021 0.000 0.652 41 G HN 0.517 nan 8.290 nan 0.000 0.531 42 K N 0.150 120.528 120.400 -0.036 0.000 2.371 42 K HA 0.758 5.078 4.320 -0.000 0.000 0.251 42 K C 0.484 177.046 176.600 -0.063 0.000 0.934 42 K CA -0.102 56.161 56.287 -0.040 0.000 0.798 42 K CB 2.037 34.520 32.500 -0.027 0.000 1.204 42 K HN 0.735 nan 8.250 nan 0.000 0.427 43 A N 3.750 126.531 122.820 -0.065 0.000 2.555 43 A HA 0.223 4.543 4.320 -0.000 0.000 0.233 43 A C -2.023 175.516 177.584 -0.075 0.000 1.060 43 A CA -0.402 51.583 52.037 -0.087 0.000 0.759 43 A CB -0.774 18.187 19.000 -0.066 0.000 0.995 43 A HN 0.340 nan 8.150 nan 0.000 0.506 44 P HA 0.320 nan 4.420 nan 0.000 0.272 44 P C -0.404 176.960 177.300 0.107 0.000 1.230 44 P CA -0.171 62.907 63.100 -0.036 0.000 0.788 44 P CB 0.497 32.084 31.700 -0.189 0.000 0.949 45 R N 1.476 122.090 120.500 0.190 0.000 2.575 45 R HA 0.182 4.522 4.340 -0.000 0.000 0.293 45 R C -0.186 176.161 176.300 0.078 0.000 0.983 45 R CA -0.730 55.446 56.100 0.127 0.000 0.887 45 R CB 1.289 31.608 30.300 0.032 0.000 1.184 45 R HN 0.487 nan 8.270 nan 0.000 0.445 46 Q N 5.075 124.812 119.800 -0.105 0.000 2.332 46 Q HA 0.063 4.403 4.340 -0.000 0.000 0.263 46 Q C -0.261 175.602 176.000 -0.229 0.000 0.979 46 Q CA 0.135 55.654 55.803 -0.474 0.000 0.885 46 Q CB 1.444 29.919 28.738 -0.437 0.000 1.218 46 Q HN 0.712 nan 8.270 nan 0.000 0.405 47 L N 1.265 122.365 121.223 -0.204 0.000 2.586 47 L HA 0.409 4.749 4.340 -0.000 0.000 0.204 47 L C 0.583 177.479 176.870 0.044 0.000 1.053 47 L CA 0.233 55.013 54.840 -0.099 0.000 0.856 47 L CB 0.551 42.518 42.059 -0.152 0.000 1.192 47 L HN 0.569 nan 8.230 nan 0.000 0.484 48 I N -0.796 119.851 120.570 0.129 0.000 2.730 48 I HA 0.317 4.487 4.170 -0.000 0.000 0.298 48 I C -0.955 175.346 176.117 0.308 0.000 1.089 48 I CA -0.664 60.797 61.300 0.267 0.000 1.041 48 I CB 2.286 40.527 38.000 0.401 0.000 1.235 48 I HN 0.205 nan 8.210 nan 0.000 0.423 49 H N 2.543 121.733 119.070 0.200 0.000 2.990 49 H HA 0.387 4.943 4.556 -0.000 0.000 0.343 49 H C -0.680 174.862 175.328 0.358 0.000 1.270 49 H CA -0.981 55.221 56.048 0.257 0.000 1.118 49 H CB 0.690 30.552 29.762 0.168 0.000 1.861 49 H HN 0.514 nan 8.280 nan 0.000 0.544 50 Y N 1.471 121.911 120.300 0.233 0.000 2.973 50 Y HA -0.341 4.209 4.550 -0.000 0.000 0.210 50 Y C 0.946 176.842 175.900 -0.006 0.000 1.191 50 Y CA 1.741 59.882 58.100 0.069 0.000 0.991 50 Y CB -2.047 36.428 38.460 0.026 0.000 1.231 50 Y HN 1.161 nan 8.280 nan 0.000 0.504 51 T N -2.196 112.345 114.554 -0.022 0.000 12.655 51 T HA -0.344 4.006 4.350 -0.000 0.000 0.417 51 T C 0.881 175.668 174.700 0.145 0.000 1.457 51 T CA 2.904 65.025 62.100 0.034 0.000 2.398 51 T CB -1.607 67.209 68.868 -0.087 0.000 2.819 51 T HN 1.228 nan 8.240 nan 0.000 0.750 52 S N -0.397 115.337 115.700 0.055 0.000 2.847 52 S HA 0.382 4.852 4.470 -0.000 0.000 0.254 52 S C 0.081 174.712 174.600 0.051 0.000 1.039 52 S CA 0.010 58.254 58.200 0.073 0.000 1.113 52 S CB 0.898 64.121 63.200 0.037 0.000 1.092 52 S HN 0.470 nan 8.310 nan 0.000 0.620 53 T N 4.288 118.835 114.554 -0.012 0.000 2.738 53 T HA 0.451 4.801 4.350 -0.000 0.000 0.298 53 T C 0.010 174.717 174.700 0.011 0.000 0.962 53 T CA -0.474 61.580 62.100 -0.077 0.000 0.972 53 T CB 0.503 69.174 68.868 -0.328 0.000 0.928 53 T HN 0.338 nan 8.240 nan 0.000 0.474 54 L N 3.616 124.897 121.223 0.095 0.000 2.462 54 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 54 L C 0.697 177.680 176.870 0.189 0.000 1.166 54 L CA -0.617 54.310 54.840 0.145 0.000 0.880 54 L CB 0.026 42.163 42.059 0.130 0.000 1.142 54 L HN 0.315 nan 8.230 nan 0.000 0.473 55 V N 3.186 123.225 119.914 0.208 0.000 2.617 55 V HA -0.087 4.033 4.120 -0.000 0.000 0.304 55 V C 0.965 177.116 176.094 0.095 0.000 1.040 55 V CA -0.108 62.283 62.300 0.152 0.000 1.149 55 V CB 1.148 33.005 31.823 0.057 0.000 0.914 55 V HN 1.034 nan 8.190 nan 0.000 0.487 56 S N 4.149 119.896 115.700 0.079 0.000 2.642 56 S HA 0.269 4.739 4.470 -0.000 0.000 0.308 56 S C 1.343 175.972 174.600 0.048 0.000 1.255 56 S CA 0.082 58.318 58.200 0.060 0.000 1.057 56 S CB 0.262 63.487 63.200 0.042 0.000 0.785 56 S HN 2.163 nan 8.310 nan 0.000 0.500 57 G N 2.356 111.189 108.800 0.054 0.000 2.284 57 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.230 57 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.230 57 G C 0.283 175.225 174.900 0.070 0.000 1.021 57 G CA 0.004 45.136 45.100 0.053 0.000 0.619 57 G HN 1.125 nan 8.290 nan 0.000 0.510 58 T N 4.391 118.989 114.554 0.074 0.000 2.867 58 T HA 0.439 4.789 4.350 -0.000 0.000 0.297 58 T C -1.651 173.161 174.700 0.187 0.000 0.989 58 T CA 0.115 62.277 62.100 0.102 0.000 1.159 58 T CB 1.228 70.145 68.868 0.081 0.000 0.928 58 T HN 0.255 nan 8.240 nan 0.000 0.538 59 P HA 0.089 nan 4.420 nan 0.000 0.270 59 P C 0.923 178.363 177.300 0.233 0.000 1.223 59 P CA -0.320 62.927 63.100 0.245 0.000 0.785 59 P CB 0.447 32.306 31.700 0.264 0.000 0.923 60 S N 2.423 118.188 115.700 0.109 0.000 2.419 60 S HA -0.222 4.248 4.470 -0.000 0.000 0.233 60 S C 1.607 176.207 174.600 0.000 0.000 1.016 60 S CA 0.890 59.126 58.200 0.060 0.000 0.974 60 S CB -0.769 62.445 63.200 0.023 0.000 0.786 60 S HN 0.573 nan 8.310 nan 0.000 0.492 61 R N -0.120 120.327 120.500 -0.089 0.000 2.241 61 R HA 0.055 4.395 4.340 -0.000 0.000 0.224 61 R C -0.427 175.651 176.300 -0.369 0.000 1.101 61 R CA 0.545 56.485 56.100 -0.266 0.000 0.995 61 R CB -0.633 29.430 30.300 -0.394 0.000 0.870 61 R HN 0.433 nan 8.270 nan 0.000 0.463 62 F N 1.602 121.499 119.950 -0.090 0.000 2.404 62 F HA 0.361 4.887 4.527 -0.000 0.000 0.339 62 F C 0.535 176.262 175.800 -0.122 0.000 1.105 62 F CA -0.241 57.670 58.000 -0.149 0.000 1.087 62 F CB 1.788 40.800 39.000 0.020 0.000 1.143 62 F HN 0.136 nan 8.300 nan 0.000 0.491 63 S N 1.051 116.729 115.700 -0.036 0.000 2.656 63 S HA 0.948 5.418 4.470 -0.000 0.000 0.273 63 S C -0.843 173.730 174.600 -0.044 0.000 1.168 63 S CA -0.710 57.484 58.200 -0.010 0.000 0.817 63 S CB 1.728 64.894 63.200 -0.057 0.000 1.146 63 S HN 1.022 nan 8.310 nan 0.000 0.475 64 G N -0.154 108.674 108.800 0.046 0.000 2.706 64 G HA2 0.656 4.616 3.960 -0.000 0.000 0.297 64 G HA3 0.656 4.616 3.960 -0.000 0.000 0.297 64 G C -1.371 173.596 174.900 0.111 0.000 1.403 64 G CA -0.565 44.598 45.100 0.105 0.000 0.954 64 G HN 0.820 nan 8.290 nan 0.000 0.500 65 S N -1.404 114.380 115.700 0.140 0.000 2.627 65 S HA 1.006 5.476 4.470 -0.000 0.000 0.283 65 S C 0.114 174.822 174.600 0.179 0.000 1.127 65 S CA 0.156 58.422 58.200 0.111 0.000 0.863 65 S CB 2.081 65.302 63.200 0.034 0.000 1.121 65 S HN 2.169 nan 8.310 nan 0.000 0.479 66 G N 0.734 109.574 108.800 0.068 0.000 2.351 66 G HA2 0.419 4.378 3.960 -0.000 0.000 0.353 66 G HA3 0.419 4.378 3.960 -0.000 0.000 0.353 66 G C -1.092 173.697 174.900 -0.186 0.000 1.358 66 G CA -0.099 44.913 45.100 -0.148 0.000 0.995 66 G HN 1.321 nan 8.290 nan 0.000 0.611 67 S N -1.424 113.987 115.700 -0.480 0.000 2.688 67 S HA 0.952 5.422 4.470 -0.000 0.000 0.275 67 S C 1.234 175.611 174.600 -0.372 0.000 1.175 67 S CA 0.510 58.549 58.200 -0.268 0.000 0.818 67 S CB 1.180 64.300 63.200 -0.133 0.000 1.157 67 S HN 2.861 nan 8.310 nan 0.000 0.482 68 G N 1.799 110.543 108.800 -0.094 0.000 2.692 68 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.339 68 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.339 68 G C 0.685 175.606 174.900 0.035 0.000 1.226 68 G CA 1.048 46.127 45.100 -0.035 0.000 0.979 68 G HN 0.869 nan 8.290 nan 0.000 0.549 69 R N 0.623 121.095 120.500 -0.047 0.000 2.206 69 R HA 0.180 4.520 4.340 -0.000 0.000 0.198 69 R C -0.231 176.057 176.300 -0.019 0.000 0.986 69 R CA 0.492 56.626 56.100 0.057 0.000 1.029 69 R CB 0.283 30.601 30.300 0.029 0.000 0.966 69 R HN 0.439 nan 8.270 nan 0.000 0.487 70 D N 0.258 120.451 120.400 -0.345 0.000 2.274 70 D HA 0.226 4.866 4.640 -0.000 0.000 0.239 70 D C -0.854 175.046 176.300 -0.668 0.000 1.104 70 D CA 0.159 53.975 54.000 -0.307 0.000 0.840 70 D CB 1.188 41.881 40.800 -0.177 0.000 1.100 70 D HN -0.057 nan 8.370 nan 0.000 0.477 71 Y N -0.105 120.268 120.300 0.123 0.000 2.545 71 Y HA 0.419 4.969 4.550 -0.000 0.000 0.348 71 Y C 0.621 176.678 175.900 0.262 0.000 1.002 71 Y CA -0.834 57.383 58.100 0.196 0.000 1.039 71 Y CB 2.205 40.819 38.460 0.257 0.000 1.271 71 Y HN 0.145 nan 8.280 nan 0.000 0.467 72 T N -0.746 114.029 114.554 0.368 0.000 2.906 72 T HA 0.712 5.062 4.350 -0.000 0.000 0.295 72 T C -1.533 173.223 174.700 0.095 0.000 1.061 72 T CA -0.786 61.440 62.100 0.209 0.000 1.000 72 T CB 2.116 71.019 68.868 0.058 0.000 1.103 72 T HN 0.487 nan 8.240 nan 0.000 0.486 73 F N 1.017 120.693 119.950 -0.457 0.000 2.547 73 F HA 0.728 5.255 4.527 -0.000 0.000 0.316 73 F C -1.070 174.463 175.800 -0.445 0.000 1.121 73 F CA -0.327 57.223 58.000 -0.751 0.000 0.911 73 F CB 2.000 39.831 39.000 -1.948 0.000 1.179 73 F HN 0.753 nan 8.300 nan 0.000 0.443 74 S N 5.949 121.108 115.700 -0.901 0.000 2.570 74 S HA 0.675 5.145 4.470 -0.000 0.000 0.286 74 S C -0.920 173.170 174.600 -0.850 0.000 1.099 74 S CA -0.758 56.985 58.200 -0.762 0.000 0.913 74 S CB 1.862 64.827 63.200 -0.393 0.000 1.085 74 S HN 0.550 nan 8.310 nan 0.000 0.480 75 I N 2.312 122.481 120.570 -0.667 0.000 2.362 75 I HA 0.240 4.409 4.170 -0.000 0.000 0.289 75 I C 1.202 177.078 176.117 -0.403 0.000 0.994 75 I CA -0.493 60.443 61.300 -0.607 0.000 1.158 75 I CB 1.820 39.462 38.000 -0.597 0.000 1.315 75 I HN 0.816 nan 8.210 nan 0.000 0.451 76 S N 2.672 118.163 115.700 -0.348 0.000 2.436 76 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 76 S C 0.876 175.358 174.600 -0.196 0.000 1.014 76 S CA 0.118 58.179 58.200 -0.231 0.000 0.950 76 S CB 0.141 63.231 63.200 -0.184 0.000 0.784 76 S HN 0.593 nan 8.310 nan 0.000 0.504 77 S N 1.139 116.703 115.700 -0.227 0.000 2.423 77 S HA 0.393 4.863 4.470 -0.000 0.000 0.213 77 S C -0.688 173.805 174.600 -0.179 0.000 1.131 77 S CA -0.655 57.444 58.200 -0.169 0.000 1.155 77 S CB 0.743 63.865 63.200 -0.130 0.000 1.202 77 S HN 0.251 nan 8.310 nan 0.000 0.441 78 V N 5.131 124.950 119.914 -0.159 0.000 2.539 78 V HA 0.067 4.187 4.120 -0.000 0.000 0.300 78 V C 0.752 176.797 176.094 -0.081 0.000 1.019 78 V CA 0.506 62.730 62.300 -0.127 0.000 1.160 78 V CB -0.022 31.754 31.823 -0.079 0.000 0.901 78 V HN 0.675 nan 8.190 nan 0.000 0.481 79 E N 3.144 123.304 120.200 -0.066 0.000 2.283 79 E HA 0.220 4.570 4.350 -0.000 0.000 0.267 79 E C 1.241 177.852 176.600 0.017 0.000 1.045 79 E CA 0.266 56.654 56.400 -0.020 0.000 0.884 79 E CB 1.526 31.222 29.700 -0.006 0.000 1.106 79 E HN 0.748 nan 8.360 nan 0.000 0.408 80 S N 0.639 116.350 115.700 0.019 0.000 2.474 80 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 80 S C 1.289 175.923 174.600 0.058 0.000 0.997 80 S CA 1.203 59.421 58.200 0.030 0.000 0.949 80 S CB -0.275 62.931 63.200 0.011 0.000 0.766 80 S HN 0.595 nan 8.310 nan 0.000 0.517 81 E N 0.817 121.060 120.200 0.072 0.000 2.478 81 E HA -0.080 4.270 4.350 -0.000 0.000 0.198 81 E C 0.460 177.156 176.600 0.159 0.000 1.046 81 E CA 0.823 57.282 56.400 0.098 0.000 0.870 81 E CB -0.282 29.476 29.700 0.096 0.000 0.818 81 E HN 0.443 nan 8.360 nan 0.000 0.527 82 D N 0.896 121.410 120.400 0.190 0.000 2.349 82 D HA 0.036 4.676 4.640 -0.000 0.000 0.215 82 D C 0.319 176.826 176.300 0.345 0.000 1.016 82 D CA 0.114 54.312 54.000 0.330 0.000 0.870 82 D CB 0.187 41.151 40.800 0.273 0.000 0.917 82 D HN 0.197 nan 8.370 nan 0.000 0.524 83 I N 1.890 122.586 120.570 0.210 0.000 2.671 83 I HA 0.235 4.405 4.170 -0.000 0.000 0.285 83 I C 0.809 177.034 176.117 0.179 0.000 1.148 83 I CA 0.017 61.431 61.300 0.190 0.000 1.386 83 I CB -1.008 37.059 38.000 0.112 0.000 1.406 83 I HN -0.107 nan 8.210 nan 0.000 0.540 84 A N 5.127 128.083 122.820 0.227 0.000 2.552 84 A HA 0.704 5.024 4.320 -0.000 0.000 0.308 84 A C -0.672 176.973 177.584 0.102 0.000 1.114 84 A CA -0.511 51.578 52.037 0.087 0.000 0.610 84 A CB 0.563 19.518 19.000 -0.074 0.000 1.402 84 A HN 0.422 nan 8.150 nan 0.000 0.563 85 S N -1.135 114.521 115.700 -0.073 0.000 2.681 85 S HA 0.831 5.300 4.470 -0.000 0.000 0.299 85 S C -1.629 172.751 174.600 -0.368 0.000 1.113 85 S CA -0.100 58.071 58.200 -0.048 0.000 1.013 85 S CB 0.825 64.024 63.200 -0.001 0.000 1.076 85 S HN 0.486 nan 8.310 nan 0.000 0.534 86 Y N 0.123 120.407 120.300 -0.028 0.000 2.421 86 Y HA 0.527 5.077 4.550 -0.000 0.000 0.339 86 Y C -1.184 174.667 175.900 -0.081 0.000 0.996 86 Y CA -0.772 57.374 58.100 0.076 0.000 1.046 86 Y CB 1.209 39.749 38.460 0.133 0.000 1.226 86 Y HN 0.569 nan 8.280 nan 0.000 0.445 87 Y N 1.292 121.789 120.300 0.329 0.000 2.462 87 Y HA 0.582 5.132 4.550 -0.000 0.000 0.346 87 Y C 0.014 176.029 175.900 0.193 0.000 0.976 87 Y CA -1.462 56.792 58.100 0.256 0.000 1.044 87 Y CB 1.555 40.089 38.460 0.123 0.000 1.230 87 Y HN 0.773 nan 8.280 nan 0.000 0.455 88 C N 2.164 121.480 119.300 0.027 0.000 2.405 88 C HA 0.857 5.317 4.460 -0.000 0.000 0.365 88 C C -0.591 174.350 174.990 -0.081 0.000 1.233 88 C CA -0.987 57.700 59.018 -0.550 0.000 2.230 88 C CB 0.446 27.539 27.740 -1.078 0.000 2.443 88 C HN 0.775 nan 8.230 nan 0.000 0.556 89 L N 3.153 124.289 121.223 -0.146 0.000 2.406 89 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 89 L C -0.262 176.572 176.870 -0.061 0.000 0.980 89 L CA -0.148 54.593 54.840 -0.165 0.000 0.831 89 L CB 1.639 43.620 42.059 -0.130 0.000 1.253 89 L HN 0.971 nan 8.230 nan 0.000 0.406 90 Q N 3.784 123.520 119.800 -0.107 0.000 2.288 90 Q HA 0.394 4.734 4.340 -0.000 0.000 0.254 90 Q C -0.992 175.016 176.000 0.014 0.000 0.932 90 Q CA 0.172 55.922 55.803 -0.088 0.000 0.902 90 Q CB 0.905 29.564 28.738 -0.131 0.000 1.203 90 Q HN 0.646 nan 8.270 nan 0.000 0.415 91 Y N -0.261 119.966 120.300 -0.122 0.000 2.721 91 Y HA 0.402 4.952 4.550 -0.000 0.000 0.251 91 Y C 0.242 175.984 175.900 -0.263 0.000 1.136 91 Y CA -1.041 56.893 58.100 -0.277 0.000 1.142 91 Y CB -0.144 38.257 38.460 -0.100 0.000 1.212 91 Y HN 0.723 nan 8.280 nan 0.000 0.565 92 D N 1.956 122.179 120.400 -0.296 0.000 2.084 92 D HA -0.066 4.574 4.640 -0.000 0.000 0.194 92 D C -0.043 176.118 176.300 -0.231 0.000 0.990 92 D CA 1.946 55.822 54.000 -0.207 0.000 0.826 92 D CB 0.251 41.018 40.800 -0.055 0.000 0.971 92 D HN 0.304 nan 8.370 nan 0.000 0.453 93 T N 0.680 115.105 114.554 -0.214 0.000 2.928 93 T HA 0.468 4.818 4.350 -0.000 0.000 0.296 93 T C -0.275 174.275 174.700 -0.250 0.000 1.000 93 T CA -0.774 61.208 62.100 -0.198 0.000 0.989 93 T CB 1.619 70.419 68.868 -0.113 0.000 1.005 93 T HN 0.183 nan 8.240 nan 0.000 0.442 97 T N 3.490 117.985 114.554 -0.097 0.000 2.991 97 T HA 0.556 4.906 4.350 -0.000 0.000 0.303 97 T C -1.057 173.517 174.700 -0.210 0.000 1.015 97 T CA -0.734 61.302 62.100 -0.107 0.000 1.007 97 T CB 0.693 69.543 68.868 -0.032 0.000 1.034 97 T HN 0.240 nan 8.240 nan 0.000 0.446 98 F N 1.803 121.762 119.950 0.015 0.000 2.399 98 F HA 0.565 5.091 4.527 -0.000 0.000 0.342 98 F C 1.498 177.332 175.800 0.057 0.000 1.106 98 F CA -0.164 57.841 58.000 0.008 0.000 1.196 98 F CB 0.653 39.621 39.000 -0.054 0.000 1.163 98 F HN 0.707 nan 8.300 nan 0.000 0.547 99 G N 0.698 109.663 108.800 0.276 0.000 2.684 99 G HA2 0.355 4.315 3.960 -0.000 0.000 0.255 99 G HA3 0.355 4.315 3.960 -0.000 0.000 0.255 99 G C 0.714 175.788 174.900 0.290 0.000 1.219 99 G CA -0.090 45.139 45.100 0.215 0.000 0.901 99 G HN 0.889 nan 8.290 nan 0.000 0.548 100 A N -0.889 122.047 122.820 0.192 0.000 2.067 100 A HA 0.527 4.847 4.320 -0.000 0.000 0.217 100 A C 1.446 179.110 177.584 0.132 0.000 1.156 100 A CA 1.595 53.738 52.037 0.177 0.000 0.683 100 A CB -0.694 18.374 19.000 0.114 0.000 0.808 100 A HN 2.530 nan 8.150 nan 0.000 0.455 101 G N -2.831 105.945 108.800 -0.039 0.000 2.525 101 G HA2 0.267 4.227 3.960 -0.000 0.000 0.685 101 G HA3 0.267 4.227 3.960 -0.000 0.000 0.685 101 G C -0.663 174.124 174.900 -0.189 0.000 1.285 101 G CA -0.375 44.435 45.100 -0.482 0.000 0.849 101 G HN 0.559 nan 8.290 nan 0.000 0.653 102 T N 1.657 116.111 114.554 -0.167 0.000 2.841 102 T HA 0.549 4.899 4.350 -0.000 0.000 0.285 102 T C 0.009 174.755 174.700 0.076 0.000 0.991 102 T CA -0.594 61.519 62.100 0.022 0.000 0.966 102 T CB 1.740 70.684 68.868 0.127 0.000 0.962 102 T HN 0.623 nan 8.240 nan 0.000 0.438 103 K N 2.861 123.312 120.400 0.086 0.000 2.234 103 K HA 0.462 4.782 4.320 -0.000 0.000 0.277 103 K C -0.927 175.773 176.600 0.167 0.000 1.038 103 K CA -0.830 55.533 56.287 0.127 0.000 0.888 103 K CB 0.605 33.163 32.500 0.098 0.000 1.091 103 K HN 0.277 nan 8.250 nan 0.000 0.467 104 L N 5.296 126.659 121.223 0.235 0.000 2.264 104 L HA 0.270 4.610 4.340 -0.000 0.000 0.287 104 L C -0.789 176.194 176.870 0.189 0.000 1.039 104 L CA -0.132 54.832 54.840 0.208 0.000 0.829 104 L CB 0.625 42.839 42.059 0.258 0.000 1.211 104 L HN 0.620 nan 8.230 nan 0.000 0.427 105 E N 3.920 124.224 120.200 0.174 0.000 2.222 105 E HA 0.554 4.904 4.350 -0.000 0.000 0.267 105 E C -0.999 175.697 176.600 0.160 0.000 0.963 105 E CA -0.926 55.591 56.400 0.194 0.000 0.837 105 E CB 1.560 31.433 29.700 0.287 0.000 1.183 105 E HN 0.487 nan 8.360 nan 0.000 0.403 106 L N 1.261 122.553 121.223 0.116 0.000 2.350 106 L HA 0.402 4.742 4.340 -0.000 0.000 0.275 106 L C -0.263 176.612 176.870 0.009 0.000 1.099 106 L CA -0.098 54.765 54.840 0.039 0.000 0.808 106 L CB 0.820 42.866 42.059 -0.022 0.000 1.149 106 L HN 0.676 nan 8.230 nan 0.000 0.442 107 K N 3.790 124.180 120.400 -0.017 0.000 2.087 107 K HA 0.727 5.047 4.320 -0.000 0.000 0.255 107 K C -0.699 175.719 176.600 -0.302 0.000 0.988 107 K CA -0.536 55.716 56.287 -0.058 0.000 0.915 107 K CB 0.790 33.328 32.500 0.065 0.000 1.043 107 K HN 0.854 nan 8.250 nan 0.000 0.457 108 R N 0.359 120.558 120.500 -0.502 0.000 2.764 108 R HA 0.501 4.841 4.340 -0.000 0.000 0.276 108 R C -1.603 174.593 176.300 -0.173 0.000 1.021 108 R CA -1.056 54.811 56.100 -0.389 0.000 0.870 108 R CB 0.267 30.263 30.300 -0.506 0.000 1.293 108 R HN 0.520 nan 8.270 nan 0.000 0.469 109 A N 1.188 123.966 122.820 -0.068 0.000 2.540 109 A HA 0.143 4.463 4.320 -0.000 0.000 0.239 109 A C -0.410 177.280 177.584 0.175 0.000 1.061 109 A CA 0.180 52.248 52.037 0.051 0.000 0.758 109 A CB -0.243 18.776 19.000 0.031 0.000 0.991 109 A HN 0.593 nan 8.150 nan 0.000 0.502 110 D N 0.681 121.209 120.400 0.214 0.000 2.648 110 D HA 0.311 4.951 4.640 -0.000 0.000 0.229 110 D C 0.211 176.648 176.300 0.228 0.000 1.119 110 D CA 1.965 56.112 54.000 0.244 0.000 0.850 110 D CB 0.450 41.330 40.800 0.132 0.000 1.169 110 D HN 0.783 nan 8.370 nan 0.000 0.489 111 A N 1.527 124.536 122.820 0.315 0.000 2.408 111 A HA 0.666 4.986 4.320 -0.000 0.000 0.295 111 A C -0.485 177.302 177.584 0.340 0.000 1.040 111 A CA -0.616 51.582 52.037 0.268 0.000 0.707 111 A CB 1.548 20.688 19.000 0.233 0.000 1.235 111 A HN 0.530 nan 8.150 nan 0.000 0.418 112 A N 3.831 126.796 122.820 0.241 0.000 2.316 112 A HA 0.845 5.165 4.320 -0.000 0.000 0.284 112 A C -2.277 175.392 177.584 0.142 0.000 1.115 112 A CA -1.436 50.728 52.037 0.211 0.000 0.812 112 A CB -0.046 19.044 19.000 0.150 0.000 1.064 112 A HN 0.614 nan 8.150 nan 0.000 0.489 113 P HA 0.303 nan 4.420 nan 0.000 0.278 113 P C -0.580 176.754 177.300 0.056 0.000 1.258 113 P CA -0.205 62.939 63.100 0.074 0.000 0.811 113 P CB 0.687 32.347 31.700 -0.065 0.000 1.063 114 T N 0.739 115.340 114.554 0.078 0.000 2.891 114 T HA 0.237 4.587 4.350 -0.000 0.000 0.315 114 T C 0.178 174.917 174.700 0.065 0.000 1.054 114 T CA -0.310 61.830 62.100 0.067 0.000 0.958 114 T CB -0.344 68.574 68.868 0.084 0.000 1.008 114 T HN 0.069 nan 8.240 nan 0.000 0.521 115 V N 4.077 124.001 119.914 0.016 0.000 2.405 115 V HA 0.269 4.389 4.120 -0.000 0.000 0.264 115 V C 0.449 176.542 176.094 -0.003 0.000 1.048 115 V CA -0.196 62.096 62.300 -0.013 0.000 0.966 115 V CB 0.602 32.377 31.823 -0.081 0.000 1.015 115 V HN 0.830 nan 8.190 nan 0.000 0.477 116 S N 5.706 121.431 115.700 0.042 0.000 2.552 116 S HA 0.627 5.097 4.470 -0.000 0.000 0.314 116 S C -0.445 174.010 174.600 -0.243 0.000 1.099 116 S CA -0.374 57.793 58.200 -0.056 0.000 1.070 116 S CB 1.594 64.881 63.200 0.146 0.000 0.998 116 S HN 0.666 nan 8.310 nan 0.000 0.474 117 I N 3.331 123.657 120.570 -0.408 0.000 2.437 117 I HA 0.669 4.839 4.170 -0.000 0.000 0.298 117 I C -1.726 174.036 176.117 -0.592 0.000 0.984 117 I CA -0.808 60.244 61.300 -0.412 0.000 1.214 117 I CB 0.687 38.478 38.000 -0.350 0.000 1.365 117 I HN 0.509 nan 8.210 nan 0.000 0.469 118 F N 6.938 126.921 119.950 0.055 0.000 2.561 118 F HA 0.549 5.076 4.527 -0.000 0.000 0.313 118 F C -2.273 173.669 175.800 0.236 0.000 1.126 118 F CA -2.043 56.107 58.000 0.250 0.000 0.918 118 F CB 1.465 40.500 39.000 0.059 0.000 1.199 118 F HN 0.277 nan 8.300 nan 0.000 0.444 119 P HA 0.259 nan 4.420 nan 0.000 0.276 119 P C -2.731 174.643 177.300 0.124 0.000 1.252 119 P CA -1.807 61.577 63.100 0.473 0.000 0.802 119 P CB 0.092 32.094 31.700 0.503 0.000 1.035 120 P HA 0.006 nan 4.420 nan 0.000 0.263 120 P C 0.378 177.619 177.300 -0.098 0.000 1.195 120 P CA 0.426 63.376 63.100 -0.251 0.000 0.762 120 P CB -0.070 31.217 31.700 -0.689 0.000 0.799 121 S N 3.629 119.294 115.700 -0.057 0.000 2.580 121 S HA 0.089 4.559 4.470 -0.000 0.000 0.266 121 S C 1.477 176.074 174.600 -0.005 0.000 1.354 121 S CA -0.477 57.718 58.200 -0.007 0.000 1.008 121 S CB 0.247 63.440 63.200 -0.012 0.000 0.898 121 S HN 0.268 nan 8.310 nan 0.000 0.555 122 M N 1.021 120.633 119.600 0.020 0.000 2.149 122 M HA -0.126 4.353 4.480 -0.000 0.000 0.261 122 M C 2.093 178.399 176.300 0.010 0.000 1.064 122 M CA 1.758 57.073 55.300 0.026 0.000 1.102 122 M CB -1.529 31.089 32.600 0.030 0.000 1.369 122 M HN 0.827 nan 8.290 nan 0.000 0.408 123 E N -0.164 120.036 120.200 -0.000 0.000 2.110 123 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 123 E C 2.046 178.635 176.600 -0.018 0.000 0.988 123 E CA 0.987 57.383 56.400 -0.007 0.000 0.804 123 E CB -0.163 29.532 29.700 -0.008 0.000 0.745 123 E HN 0.588 nan 8.360 nan 0.000 0.458 124 Q N 0.003 119.782 119.800 -0.035 0.000 2.167 124 Q HA -0.144 4.195 4.340 -0.000 0.000 0.202 124 Q C 1.935 177.904 176.000 -0.053 0.000 0.970 124 Q CA 0.775 56.543 55.803 -0.058 0.000 0.855 124 Q CB 0.091 28.768 28.738 -0.101 0.000 0.911 124 Q HN 0.200 nan 8.270 nan 0.000 0.438 125 L N -0.279 120.925 121.223 -0.033 0.000 2.179 125 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 125 L C 2.544 179.422 176.870 0.013 0.000 1.096 125 L CA 1.692 56.532 54.840 0.001 0.000 0.779 125 L CB -0.783 41.306 42.059 0.050 0.000 0.922 125 L HN 0.300 nan 8.230 nan 0.000 0.443 126 T N -5.115 109.444 114.554 0.008 0.000 2.962 126 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 126 T C 1.948 176.649 174.700 0.002 0.000 1.088 126 T CA 1.285 63.390 62.100 0.008 0.000 1.127 126 T CB -0.389 68.484 68.868 0.007 0.000 0.883 126 T HN 0.189 nan 8.240 nan 0.000 0.493 127 S N 0.803 116.499 115.700 -0.006 0.000 2.428 127 S HA 0.335 4.805 4.470 -0.000 0.000 0.230 127 S C 1.965 176.560 174.600 -0.008 0.000 1.014 127 S CA 0.788 58.982 58.200 -0.010 0.000 0.957 127 S CB -0.485 62.703 63.200 -0.020 0.000 0.784 127 S HN 1.003 nan 8.310 nan 0.000 0.499 128 G N 0.459 109.256 108.800 -0.006 0.000 2.179 128 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.220 128 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.220 128 G C 0.198 175.091 174.900 -0.012 0.000 0.990 128 G CA -0.251 44.848 45.100 -0.001 0.000 0.646 128 G HN 0.849 nan 8.290 nan 0.000 0.517 129 G N -0.876 107.904 108.800 -0.033 0.000 2.601 129 G HA2 0.991 4.951 3.960 -0.000 0.000 0.317 129 G HA3 0.991 4.951 3.960 -0.000 0.000 0.317 129 G C -0.343 174.491 174.900 -0.109 0.000 1.246 129 G CA 0.052 45.116 45.100 -0.060 0.000 1.012 129 G HN 1.840 nan 8.290 nan 0.000 0.494 130 A N -0.210 122.512 122.820 -0.164 0.000 2.549 130 A HA 0.629 4.949 4.320 -0.000 0.000 0.306 130 A C -0.420 176.979 177.584 -0.308 0.000 1.053 130 A CA -0.071 51.783 52.037 -0.304 0.000 0.892 130 A CB 0.508 19.215 19.000 -0.487 0.000 1.329 130 A HN 1.613 nan 8.150 nan 0.000 0.388 131 T N -0.421 113.954 114.554 -0.298 0.000 2.863 131 T HA 0.742 5.092 4.350 -0.000 0.000 0.285 131 T C -0.321 174.193 174.700 -0.311 0.000 1.009 131 T CA -0.780 61.154 62.100 -0.277 0.000 0.989 131 T CB 1.607 70.363 68.868 -0.187 0.000 1.004 131 T HN 1.021 nan 8.240 nan 0.000 0.455 132 V N 2.532 122.219 119.914 -0.379 0.000 2.539 132 V HA 0.586 4.706 4.120 -0.000 0.000 0.292 132 V C -0.178 175.819 176.094 -0.162 0.000 1.045 132 V CA -0.737 61.355 62.300 -0.346 0.000 0.945 132 V CB 1.557 33.039 31.823 -0.567 0.000 0.993 132 V HN 0.868 nan 8.190 nan 0.000 0.464 133 V N 3.395 123.308 119.914 -0.001 0.000 2.444 133 V HA 0.392 4.512 4.120 -0.000 0.000 0.294 133 V C -0.356 175.750 176.094 0.020 0.000 1.022 133 V CA -0.447 61.849 62.300 -0.008 0.000 0.850 133 V CB 1.613 33.344 31.823 -0.154 0.000 0.992 133 V HN 0.996 nan 8.190 nan 0.000 0.426 134 c N 6.435 125.048 118.600 0.021 0.000 2.345 134 c HA 0.788 5.358 4.570 -0.000 0.000 0.323 134 c C -0.661 173.372 174.090 -0.095 0.000 1.276 134 c CA -0.537 55.715 56.329 -0.128 0.000 1.543 134 c CB 0.138 42.438 42.510 -0.351 0.000 2.211 134 c HN 0.684 nan 8.230 nan 0.000 0.493 135 F N 4.231 124.257 119.950 0.126 0.000 2.450 135 F HA 0.623 5.149 4.527 -0.000 0.000 0.332 135 F C 0.225 176.050 175.800 0.042 0.000 1.093 135 F CA -0.888 57.188 58.000 0.126 0.000 1.003 135 F CB 1.740 40.870 39.000 0.217 0.000 1.151 135 F HN 0.235 nan 8.300 nan 0.000 0.474 136 V N 3.066 123.134 119.914 0.257 0.000 2.380 136 V HA 0.304 4.424 4.120 -0.000 0.000 0.268 136 V C -0.808 175.426 176.094 0.234 0.000 1.008 136 V CA -0.905 61.450 62.300 0.092 0.000 0.823 136 V CB 0.742 32.490 31.823 -0.125 0.000 1.053 136 V HN 0.706 nan 8.190 nan 0.000 0.446 137 N N 2.811 121.641 118.700 0.217 0.000 2.430 137 N HA 0.499 5.239 4.740 -0.000 0.000 0.292 137 N C -0.085 175.569 175.510 0.240 0.000 1.051 137 N CA -0.672 52.514 53.050 0.226 0.000 0.917 137 N CB 0.827 39.385 38.487 0.118 0.000 1.164 137 N HN 0.651 nan 8.380 nan 0.000 0.484 138 N N 0.484 119.294 118.700 0.184 0.000 2.780 138 N HA -0.190 4.550 4.740 -0.000 0.000 0.247 138 N C -1.562 174.047 175.510 0.164 0.000 1.076 138 N CA 0.548 53.652 53.050 0.090 0.000 0.688 138 N CB -1.451 37.074 38.487 0.063 0.000 0.957 138 N HN 0.429 nan 8.380 nan 0.000 0.551 139 F N -1.627 118.376 119.950 0.088 0.000 2.470 139 F HA 0.821 5.348 4.527 -0.000 0.000 0.329 139 F C -0.204 175.784 175.800 0.313 0.000 1.072 139 F CA -1.417 56.636 58.000 0.089 0.000 0.989 139 F CB 1.177 40.060 39.000 -0.196 0.000 1.193 139 F HN 0.036 nan 8.300 nan 0.000 0.481 140 Y N 2.980 123.490 120.300 0.351 0.000 2.482 140 Y HA 0.529 5.079 4.550 -0.000 0.000 0.334 140 Y C -2.955 173.180 175.900 0.392 0.000 1.091 140 Y CA -2.482 55.818 58.100 0.334 0.000 1.027 140 Y CB 2.471 41.040 38.460 0.183 0.000 1.306 140 Y HN 0.532 nan 8.280 nan 0.000 0.446 141 P HA 0.224 nan 4.420 nan 0.000 0.276 141 P C 0.094 177.292 177.300 -0.170 0.000 1.261 141 P CA -0.190 62.377 63.100 -0.889 0.000 0.800 141 P CB 1.201 32.507 31.700 -0.657 0.000 1.066 142 R N 0.155 120.428 120.500 -0.378 0.000 2.152 142 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 142 R C -0.298 176.012 176.300 0.016 0.000 1.117 142 R CA 1.055 56.924 56.100 -0.385 0.000 0.981 142 R CB -0.678 29.042 30.300 -0.966 0.000 0.870 142 R HN 0.547 nan 8.270 nan 0.000 0.451 143 D N 0.488 120.875 120.400 -0.022 0.000 2.412 143 D HA 0.128 4.768 4.640 -0.000 0.000 0.257 143 D C -0.429 175.935 176.300 0.105 0.000 1.217 143 D CA 0.721 54.730 54.000 0.015 0.000 0.897 143 D CB 0.709 41.491 40.800 -0.030 0.000 1.132 143 D HN 0.177 nan 8.370 nan 0.000 0.493 144 I N 1.019 121.617 120.570 0.047 0.000 3.004 144 I HA 0.402 4.572 4.170 -0.000 0.000 0.305 144 I C -1.241 174.839 176.117 -0.061 0.000 1.312 144 I CA -0.530 60.751 61.300 -0.032 0.000 0.992 144 I CB 1.752 39.596 38.000 -0.260 0.000 1.282 144 I HN 0.429 nan 8.210 nan 0.000 0.449 145 S N 4.557 120.202 115.700 -0.092 0.000 2.575 145 S HA 0.653 5.123 4.470 -0.000 0.000 0.278 145 S C -1.242 173.280 174.600 -0.129 0.000 1.139 145 S CA -0.709 57.440 58.200 -0.084 0.000 0.954 145 S CB 1.673 64.842 63.200 -0.051 0.000 1.054 145 S HN 0.476 nan 8.310 nan 0.000 0.483 146 V N 2.499 122.332 119.914 -0.135 0.000 2.532 146 V HA 0.640 4.760 4.120 -0.000 0.000 0.295 146 V C -0.706 175.278 176.094 -0.184 0.000 1.041 146 V CA -0.461 61.712 62.300 -0.211 0.000 0.926 146 V CB 1.557 33.236 31.823 -0.239 0.000 0.992 146 V HN 0.963 nan 8.190 nan 0.000 0.457 147 K N 5.532 125.784 120.400 -0.247 0.000 2.545 147 K HA 0.328 4.648 4.320 -0.000 0.000 0.252 147 K C -1.591 174.885 176.600 -0.206 0.000 0.948 147 K CA -0.469 55.729 56.287 -0.149 0.000 0.827 147 K CB 1.337 33.787 32.500 -0.082 0.000 1.128 147 K HN 0.707 nan 8.250 nan 0.000 0.429 148 W N 3.131 124.410 121.300 -0.035 0.000 2.272 148 W HA 0.260 4.920 4.660 -0.000 0.000 0.318 148 W C 0.309 176.811 176.519 -0.028 0.000 1.255 148 W CA -0.238 57.088 57.345 -0.031 0.000 1.200 148 W CB 0.835 30.281 29.460 -0.023 0.000 1.170 148 W HN 0.151 nan 8.180 nan 0.000 0.549 149 K N 3.914 124.460 120.400 0.243 0.000 2.513 149 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 149 K C -1.163 175.490 176.600 0.088 0.000 0.939 149 K CA -0.826 55.529 56.287 0.113 0.000 0.793 149 K CB 2.076 34.599 32.500 0.039 0.000 1.241 149 K HN 0.332 nan 8.250 nan 0.000 0.431 150 I N 3.138 123.691 120.570 -0.029 0.000 2.382 150 I HA 0.130 4.300 4.170 -0.000 0.000 0.285 150 I C -0.466 175.495 176.117 -0.260 0.000 1.007 150 I CA -0.403 60.766 61.300 -0.218 0.000 1.142 150 I CB 1.430 39.234 38.000 -0.327 0.000 1.289 150 I HN 0.700 nan 8.210 nan 0.000 0.453 151 D N 4.911 125.180 120.400 -0.218 0.000 3.059 151 D HA -0.217 4.423 4.640 -0.000 0.000 0.220 151 D C 1.070 177.335 176.300 -0.057 0.000 1.169 151 D CA 1.722 55.659 54.000 -0.106 0.000 0.902 151 D CB -1.064 39.718 40.800 -0.029 0.000 1.116 151 D HN 1.102 nan 8.370 nan 0.000 0.417 152 G N -1.054 107.713 108.800 -0.054 0.000 2.493 152 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.206 152 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.206 152 G C 0.290 175.174 174.900 -0.027 0.000 1.109 152 G CA 0.614 45.697 45.100 -0.029 0.000 0.689 152 G HN 1.211 nan 8.290 nan 0.000 0.516 153 S N 2.463 118.137 115.700 -0.043 0.000 2.552 153 S HA 0.435 4.905 4.470 -0.000 0.000 0.289 153 S C 0.280 174.868 174.600 -0.020 0.000 1.304 153 S CA 0.591 58.770 58.200 -0.035 0.000 1.063 153 S CB 1.136 64.304 63.200 -0.052 0.000 0.848 153 S HN 0.967 nan 8.310 nan 0.000 0.499 154 E N 2.980 123.180 120.200 0.002 0.000 2.259 154 E HA 0.238 4.588 4.350 -0.000 0.000 0.281 154 E C -0.694 175.925 176.600 0.033 0.000 1.027 154 E CA -0.551 55.866 56.400 0.027 0.000 0.838 154 E CB 0.681 30.395 29.700 0.023 0.000 1.066 154 E HN 0.746 nan 8.360 nan 0.000 0.401 155 Q N 2.153 121.992 119.800 0.066 0.000 2.333 155 Q HA 0.313 4.652 4.340 -0.000 0.000 0.267 155 Q C 0.378 176.421 176.000 0.071 0.000 1.012 155 Q CA -0.762 55.069 55.803 0.048 0.000 0.824 155 Q CB 2.019 30.771 28.738 0.023 0.000 1.290 155 Q HN 0.445 nan 8.270 nan 0.000 0.449 156 R N 0.524 121.048 120.500 0.041 0.000 2.335 156 R HA 0.160 4.500 4.340 -0.000 0.000 0.210 156 R C -0.041 176.271 176.300 0.020 0.000 0.892 156 R CA 0.022 56.149 56.100 0.045 0.000 1.048 156 R CB 0.685 31.005 30.300 0.034 0.000 1.067 156 R HN 0.583 nan 8.270 nan 0.000 0.524 157 D N 0.667 121.064 120.400 -0.005 0.000 2.255 157 D HA 0.151 4.790 4.640 -0.000 0.000 0.249 157 D C 0.571 176.837 176.300 -0.057 0.000 1.078 157 D CA 0.496 54.482 54.000 -0.022 0.000 0.896 157 D CB 1.180 41.968 40.800 -0.020 0.000 1.194 157 D HN 0.315 nan 8.370 nan 0.000 0.429 158 G N 2.236 111.006 108.800 -0.051 0.000 2.305 158 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.287 158 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.287 158 G C 0.086 174.921 174.900 -0.108 0.000 1.036 158 G CA 0.373 45.426 45.100 -0.078 0.000 0.887 158 G HN 0.398 nan 8.290 nan 0.000 0.505 159 V N 0.095 119.975 119.914 -0.056 0.000 2.472 159 V HA 0.746 4.866 4.120 -0.000 0.000 0.290 159 V C 0.180 176.291 176.094 0.030 0.000 1.037 159 V CA -0.885 61.405 62.300 -0.017 0.000 0.908 159 V CB 1.730 33.602 31.823 0.081 0.000 0.985 159 V HN 0.252 nan 8.190 nan 0.000 0.454 160 L N 4.291 125.548 121.223 0.056 0.000 2.381 160 L HA 0.640 4.980 4.340 -0.000 0.000 0.274 160 L C -0.657 176.279 176.870 0.110 0.000 0.988 160 L CA -0.158 54.721 54.840 0.065 0.000 0.824 160 L CB 1.828 43.910 42.059 0.038 0.000 1.263 160 L HN 0.550 nan 8.230 nan 0.000 0.410 161 D N 1.035 121.493 120.400 0.096 0.000 2.350 161 D HA 0.719 5.359 4.640 -0.000 0.000 0.245 161 D C -0.836 175.522 176.300 0.096 0.000 1.036 161 D CA -0.182 53.880 54.000 0.104 0.000 0.848 161 D CB 2.259 43.110 40.800 0.086 0.000 1.307 161 D HN 0.275 nan 8.370 nan 0.000 0.469 162 S N 0.892 116.660 115.700 0.114 0.000 2.652 162 S HA 0.472 4.942 4.470 -0.000 0.000 0.273 162 S C -1.505 173.178 174.600 0.139 0.000 1.172 162 S CA -0.598 57.670 58.200 0.113 0.000 1.009 162 S CB 0.581 63.849 63.200 0.113 0.000 1.094 162 S HN 0.128 nan 8.310 nan 0.000 0.471 163 V N 4.086 124.079 119.914 0.132 0.000 2.628 163 V HA 0.633 4.753 4.120 -0.000 0.000 0.306 163 V C 0.770 176.948 176.094 0.141 0.000 1.045 163 V CA -0.761 61.636 62.300 0.162 0.000 0.905 163 V CB 1.946 33.869 31.823 0.167 0.000 0.997 163 V HN 0.953 nan 8.190 nan 0.000 0.436 164 T N 0.075 114.714 114.554 0.142 0.000 2.868 164 T HA 0.296 4.646 4.350 -0.000 0.000 0.292 164 T C -0.124 174.660 174.700 0.139 0.000 1.028 164 T CA -0.731 61.431 62.100 0.102 0.000 1.059 164 T CB 0.745 69.642 68.868 0.050 0.000 0.991 164 T HN 0.580 nan 8.240 nan 0.000 0.531 165 D N 0.801 121.250 120.400 0.081 0.000 2.361 165 D HA 0.088 4.728 4.640 -0.000 0.000 0.239 165 D C 0.414 176.679 176.300 -0.059 0.000 1.200 165 D CA -0.124 53.923 54.000 0.078 0.000 0.915 165 D CB 0.388 41.212 40.800 0.041 0.000 1.170 165 D HN 0.705 nan 8.370 nan 0.000 0.444 166 Q N 1.053 120.769 119.800 -0.140 0.000 2.263 166 Q HA -0.068 4.272 4.340 -0.000 0.000 0.289 166 Q C -0.078 175.750 176.000 -0.288 0.000 1.061 166 Q CA 0.132 55.647 55.803 -0.481 0.000 0.927 166 Q CB 0.477 29.009 28.738 -0.342 0.000 1.154 166 Q HN 0.301 nan 8.270 nan 0.000 0.378 167 D N 1.927 122.131 120.400 -0.325 0.000 2.488 167 D HA -0.079 4.561 4.640 -0.000 0.000 0.238 167 D C 0.634 176.844 176.300 -0.150 0.000 1.138 167 D CA 0.568 54.451 54.000 -0.194 0.000 0.873 167 D CB 0.981 41.670 40.800 -0.185 0.000 1.183 167 D HN 0.767 nan 8.370 nan 0.000 0.458 168 S N 3.965 119.605 115.700 -0.100 0.000 2.383 168 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 168 S C 1.476 176.032 174.600 -0.074 0.000 1.026 168 S CA 0.762 58.917 58.200 -0.074 0.000 0.981 168 S CB 0.141 63.310 63.200 -0.051 0.000 0.818 168 S HN 0.538 nan 8.310 nan 0.000 0.472 169 K N 1.257 121.611 120.400 -0.076 0.000 2.172 169 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 169 K C 1.147 177.698 176.600 -0.081 0.000 1.040 169 K CA 1.176 57.423 56.287 -0.067 0.000 0.974 169 K CB -0.229 32.240 32.500 -0.052 0.000 0.857 169 K HN 0.554 nan 8.250 nan 0.000 0.464 170 D N -0.138 120.205 120.400 -0.095 0.000 2.363 170 D HA 0.039 4.679 4.640 -0.000 0.000 0.214 170 D C -0.252 175.954 176.300 -0.157 0.000 1.093 170 D CA -0.071 53.866 54.000 -0.104 0.000 0.837 170 D CB 0.373 41.127 40.800 -0.077 0.000 0.948 170 D HN -0.082 nan 8.370 nan 0.000 0.507 171 S N -0.907 114.679 115.700 -0.190 0.000 3.473 171 S HA -0.215 4.255 4.470 -0.000 0.000 0.339 171 S C 0.652 175.043 174.600 -0.349 0.000 1.148 171 S CA 1.115 59.153 58.200 -0.271 0.000 0.969 171 S CB -2.778 60.254 63.200 -0.280 0.000 0.936 171 S HN 0.824 nan 8.310 nan 0.000 0.530 172 T N -1.697 112.667 114.554 -0.317 0.000 2.923 172 T HA 0.752 5.102 4.350 -0.000 0.000 0.281 172 T C -0.294 174.055 174.700 -0.585 0.000 0.995 172 T CA -0.687 61.242 62.100 -0.285 0.000 0.985 172 T CB 0.950 69.739 68.868 -0.133 0.000 1.114 172 T HN 0.182 nan 8.240 nan 0.000 0.548 173 Y N -0.841 119.211 120.300 -0.414 0.000 2.562 173 Y HA 0.635 5.185 4.550 -0.000 0.000 0.343 173 Y C 0.225 175.728 175.900 -0.661 0.000 1.025 173 Y CA -0.944 56.789 58.100 -0.612 0.000 1.082 173 Y CB 2.619 40.564 38.460 -0.859 0.000 1.264 173 Y HN 0.716 nan 8.280 nan 0.000 0.478 174 S N 2.512 118.171 115.700 -0.068 0.000 2.571 174 S HA 0.553 5.023 4.470 -0.000 0.000 0.284 174 S C -1.109 173.707 174.600 0.361 0.000 1.128 174 S CA -0.783 57.548 58.200 0.218 0.000 0.970 174 S CB 1.378 64.639 63.200 0.102 0.000 1.039 174 S HN 0.661 nan 8.310 nan 0.000 0.485 175 M N 2.824 122.739 119.600 0.525 0.000 2.436 175 M HA 0.648 5.128 4.480 -0.000 0.000 0.331 175 M C -0.755 175.709 176.300 0.273 0.000 1.135 175 M CA -0.148 55.355 55.300 0.339 0.000 0.987 175 M CB 1.641 34.388 32.600 0.245 0.000 1.687 175 M HN 0.547 nan 8.290 nan 0.000 0.445 176 S N 2.676 118.524 115.700 0.247 0.000 2.605 176 S HA 0.604 5.074 4.470 -0.000 0.000 0.308 176 S C -1.384 173.336 174.600 0.198 0.000 1.113 176 S CA -0.554 57.822 58.200 0.293 0.000 1.049 176 S CB 1.387 64.799 63.200 0.353 0.000 1.001 176 S HN 0.776 nan 8.310 nan 0.000 0.480 177 S N 2.956 118.763 115.700 0.178 0.000 2.482 177 S HA 0.820 5.290 4.470 -0.000 0.000 0.303 177 S C -0.617 174.183 174.600 0.334 0.000 1.091 177 S CA -0.429 57.913 58.200 0.237 0.000 1.057 177 S CB 1.203 64.523 63.200 0.200 0.000 1.031 177 S HN 0.922 nan 8.310 nan 0.000 0.485 178 T N 2.357 117.071 114.554 0.267 0.000 2.886 178 T HA 0.666 5.015 4.350 -0.000 0.000 0.292 178 T C -1.156 173.457 174.700 -0.144 0.000 1.012 178 T CA -0.791 61.358 62.100 0.082 0.000 0.982 178 T CB 1.317 70.190 68.868 0.008 0.000 1.018 178 T HN 0.410 nan 8.240 nan 0.000 0.451 179 L N 2.439 123.360 121.223 -0.504 0.000 2.305 179 L HA 0.709 5.049 4.340 -0.000 0.000 0.284 179 L C -0.377 176.237 176.870 -0.426 0.000 1.013 179 L CA -0.160 54.243 54.840 -0.727 0.000 0.819 179 L CB 1.811 43.010 42.059 -1.434 0.000 1.227 179 L HN 0.862 nan 8.230 nan 0.000 0.417 180 S N 5.897 121.425 115.700 -0.286 0.000 2.498 180 S HA 0.784 5.253 4.470 -0.000 0.000 0.324 180 S C -0.504 174.004 174.600 -0.152 0.000 1.071 180 S CA -0.384 57.702 58.200 -0.190 0.000 1.113 180 S CB 0.407 63.532 63.200 -0.126 0.000 0.976 180 S HN 0.545 nan 8.310 nan 0.000 0.462 181 L N 1.826 122.965 121.223 -0.139 0.000 2.322 181 L HA 0.633 4.973 4.340 -0.000 0.000 0.252 181 L C 0.257 177.096 176.870 -0.052 0.000 1.055 181 L CA -1.008 53.788 54.840 -0.073 0.000 0.849 181 L CB 2.371 44.407 42.059 -0.038 0.000 1.446 181 L HN 0.559 nan 8.230 nan 0.000 0.416 182 T N -3.411 111.141 114.554 -0.004 0.000 2.918 182 T HA 0.221 4.571 4.350 -0.000 0.000 0.283 182 T C 0.761 175.497 174.700 0.059 0.000 1.001 182 T CA -0.700 61.405 62.100 0.009 0.000 1.041 182 T CB 1.734 70.612 68.868 0.017 0.000 1.028 182 T HN 0.660 nan 8.240 nan 0.000 0.511 183 K N 0.581 121.014 120.400 0.055 0.000 2.107 183 K HA -0.174 4.145 4.320 -0.000 0.000 0.211 183 K C 1.929 178.623 176.600 0.156 0.000 1.049 183 K CA 1.859 58.220 56.287 0.124 0.000 0.927 183 K CB -0.681 31.868 32.500 0.081 0.000 0.714 183 K HN 0.548 nan 8.250 nan 0.000 0.452 184 V N 1.380 121.350 119.914 0.094 0.000 2.255 184 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 184 V C 2.077 178.223 176.094 0.086 0.000 1.051 184 V CA 2.205 64.549 62.300 0.072 0.000 1.018 184 V CB -0.455 31.395 31.823 0.045 0.000 0.641 184 V HN 0.413 nan 8.190 nan 0.000 0.445 185 E N -1.379 118.889 120.200 0.114 0.000 2.299 185 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 185 E C 2.012 178.761 176.600 0.250 0.000 0.998 185 E CA 0.808 57.297 56.400 0.149 0.000 0.851 185 E CB -0.107 29.681 29.700 0.147 0.000 0.795 185 E HN 0.768 nan 8.360 nan 0.000 0.492 186 Y N 2.202 122.576 120.300 0.124 0.000 2.145 186 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 186 Y C 1.684 177.712 175.900 0.213 0.000 1.145 186 Y CA 1.608 59.808 58.100 0.167 0.000 1.148 186 Y CB -0.027 38.453 38.460 0.034 0.000 0.981 186 Y HN -0.083 nan 8.280 nan 0.000 0.507 187 E N -0.104 120.056 120.200 -0.066 0.000 2.472 187 E HA -0.117 4.233 4.350 -0.000 0.000 0.200 187 E C 1.677 178.205 176.600 -0.121 0.000 1.046 187 E CA 0.290 56.589 56.400 -0.169 0.000 0.871 187 E CB -0.051 29.625 29.700 -0.040 0.000 0.806 187 E HN 0.480 nan 8.360 nan 0.000 0.533 188 R N 0.077 120.525 120.500 -0.088 0.000 2.334 188 R HA 0.104 4.443 4.340 -0.000 0.000 0.220 188 R C -0.026 175.977 176.300 -0.496 0.000 0.917 188 R CA 0.257 56.219 56.100 -0.231 0.000 1.073 188 R CB 0.331 30.501 30.300 -0.217 0.000 1.056 188 R HN 0.097 nan 8.270 nan 0.000 0.506 189 H N -1.969 117.058 119.070 -0.072 0.000 2.996 189 H HA 0.135 4.691 4.556 -0.000 0.000 0.368 189 H C -0.314 174.884 175.328 -0.217 0.000 1.185 189 H CA -0.672 55.280 56.048 -0.160 0.000 1.160 189 H CB 2.075 31.698 29.762 -0.233 0.000 1.820 189 H HN -0.131 nan 8.280 nan 0.000 0.547 190 N N 0.636 119.272 118.700 -0.107 0.000 2.571 190 N HA 0.032 4.772 4.740 -0.000 0.000 0.195 190 N C -0.157 175.296 175.510 -0.095 0.000 1.040 190 N CA -0.028 52.980 53.050 -0.070 0.000 0.890 190 N CB 0.756 39.224 38.487 -0.033 0.000 1.233 190 N HN 0.329 nan 8.380 nan 0.000 0.435 191 L N 1.681 122.790 121.223 -0.190 0.000 2.260 191 L HA 0.373 4.713 4.340 -0.000 0.000 0.289 191 L C -1.571 175.104 176.870 -0.325 0.000 1.057 191 L CA -0.439 54.330 54.840 -0.120 0.000 0.811 191 L CB 0.150 42.174 42.059 -0.058 0.000 1.184 191 L HN 0.091 nan 8.230 nan 0.000 0.429 192 Y N 2.986 123.380 120.300 0.156 0.000 2.341 192 Y HA 0.600 5.150 4.550 -0.000 0.000 0.338 192 Y C 0.125 176.053 175.900 0.047 0.000 0.965 192 Y CA -0.674 57.486 58.100 0.100 0.000 1.108 192 Y CB 2.099 40.600 38.460 0.069 0.000 1.180 192 Y HN 0.506 nan 8.280 nan 0.000 0.458 193 T N 2.394 117.069 114.554 0.202 0.000 2.848 193 T HA 0.341 4.690 4.350 -0.000 0.000 0.285 193 T C -1.033 173.630 174.700 -0.061 0.000 0.995 193 T CA -0.552 61.580 62.100 0.053 0.000 0.970 193 T CB 1.204 70.086 68.868 0.023 0.000 0.976 193 T HN 0.674 nan 8.240 nan 0.000 0.441 194 c N 2.929 121.390 118.600 -0.232 0.000 2.341 194 c HA 0.587 5.156 4.570 -0.000 0.000 0.338 194 c C -0.240 173.683 174.090 -0.279 0.000 1.257 194 c CA -0.342 55.712 56.329 -0.459 0.000 1.883 194 c CB -0.118 42.071 42.510 -0.536 0.000 2.334 194 c HN 0.898 nan 8.230 nan 0.000 0.524 195 E N 3.735 123.763 120.200 -0.286 0.000 2.373 195 E HA 0.302 4.652 4.350 -0.000 0.000 0.251 195 E C -1.338 175.150 176.600 -0.186 0.000 0.923 195 E CA -0.262 56.029 56.400 -0.182 0.000 0.798 195 E CB 1.921 31.550 29.700 -0.118 0.000 1.303 195 E HN 0.452 nan 8.360 nan 0.000 0.412 196 V N 3.503 123.314 119.914 -0.173 0.000 2.407 196 V HA 0.205 4.325 4.120 -0.000 0.000 0.278 196 V C 0.037 176.068 176.094 -0.105 0.000 1.037 196 V CA -0.601 61.594 62.300 -0.173 0.000 0.900 196 V CB 1.669 33.360 31.823 -0.220 0.000 0.983 196 V HN 0.389 nan 8.190 nan 0.000 0.459 197 V N 6.143 126.007 119.914 -0.084 0.000 2.333 197 V HA 0.425 4.545 4.120 -0.000 0.000 0.274 197 V C -0.091 176.016 176.094 0.022 0.000 1.028 197 V CA -0.281 61.999 62.300 -0.033 0.000 0.851 197 V CB 0.750 32.551 31.823 -0.037 0.000 1.000 197 V HN 0.888 nan 8.190 nan 0.000 0.456 198 H N 3.734 122.750 119.070 -0.090 0.000 2.895 198 H HA 0.321 4.877 4.556 -0.000 0.000 0.373 198 H C 0.628 175.933 175.328 -0.039 0.000 1.174 198 H CA -0.766 55.235 56.048 -0.078 0.000 1.144 198 H CB 2.434 32.138 29.762 -0.097 0.000 1.793 198 H HN 0.559 nan 8.280 nan 0.000 0.551 199 K N 0.919 120.990 120.400 -0.547 0.000 2.152 199 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 199 K C 1.356 177.806 176.600 -0.250 0.000 1.048 199 K CA 2.038 58.103 56.287 -0.370 0.000 0.933 199 K CB -0.028 32.228 32.500 -0.406 0.000 0.721 199 K HN 0.660 nan 8.250 nan 0.000 0.447 200 T N -2.107 112.285 114.554 -0.270 0.000 3.072 200 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 200 T C 0.751 175.458 174.700 0.011 0.000 1.127 200 T CA 0.368 62.449 62.100 -0.033 0.000 1.107 200 T CB 0.082 69.030 68.868 0.133 0.000 0.910 200 T HN 0.065 nan 8.240 nan 0.000 0.513 201 S N 0.376 116.076 115.700 0.000 0.000 2.668 201 S HA 0.445 4.915 4.470 -0.000 0.000 0.277 201 S C 0.962 175.558 174.600 -0.007 0.000 1.170 201 S CA -0.184 58.022 58.200 0.010 0.000 0.994 201 S CB 1.538 64.756 63.200 0.031 0.000 1.051 201 S HN 0.319 nan 8.310 nan 0.000 0.484 202 S N 3.035 118.729 115.700 -0.011 0.000 2.428 202 S HA 0.087 4.557 4.470 -0.000 0.000 0.230 202 S C 0.612 175.204 174.600 -0.012 0.000 1.014 202 S CA 0.250 58.441 58.200 -0.014 0.000 0.957 202 S CB -0.180 63.013 63.200 -0.012 0.000 0.784 202 S HN 0.548 nan 8.310 nan 0.000 0.499 203 S N 3.708 119.403 115.700 -0.008 0.000 2.448 203 S HA 0.526 4.995 4.470 -0.000 0.000 0.320 203 S C -2.601 171.992 174.600 -0.012 0.000 1.071 203 S CA -1.139 57.055 58.200 -0.010 0.000 1.113 203 S CB 1.149 64.345 63.200 -0.007 0.000 0.972 203 S HN 0.227 nan 8.310 nan 0.000 0.465 204 P HA -0.014 nan 4.420 nan 0.000 0.267 204 P C -0.716 176.564 177.300 -0.032 0.000 1.195 204 P CA -0.166 62.915 63.100 -0.031 0.000 0.773 204 P CB 0.384 32.058 31.700 -0.043 0.000 0.837 205 V N 3.991 123.879 119.914 -0.043 0.000 2.406 205 V HA 0.132 4.251 4.120 -0.000 0.000 0.272 205 V C 0.297 176.350 176.094 -0.068 0.000 1.043 205 V CA -0.161 62.112 62.300 -0.046 0.000 0.915 205 V CB 1.260 33.055 31.823 -0.046 0.000 0.988 205 V HN 0.203 nan 8.190 nan 0.000 0.466 206 V N 6.575 126.458 119.914 -0.052 0.000 2.435 206 V HA 0.570 4.690 4.120 -0.000 0.000 0.290 206 V C -0.041 176.025 176.094 -0.047 0.000 1.030 206 V CA -0.837 61.428 62.300 -0.059 0.000 0.881 206 V CB 1.886 33.687 31.823 -0.036 0.000 0.983 206 V HN 0.693 nan 8.190 nan 0.000 0.445 207 K N 3.582 123.941 120.400 -0.068 0.000 2.616 207 K HA 0.512 4.832 4.320 -0.000 0.000 0.241 207 K C -0.502 176.091 176.600 -0.012 0.000 0.961 207 K CA -0.152 56.115 56.287 -0.033 0.000 0.942 207 K CB 2.044 34.506 32.500 -0.063 0.000 1.153 207 K HN 0.877 nan 8.250 nan 0.000 0.452 208 S N 1.327 117.082 115.700 0.092 0.000 2.806 208 S HA 0.773 5.243 4.470 -0.000 0.000 0.315 208 S C -0.493 174.391 174.600 0.473 0.000 1.127 208 S CA -0.674 57.627 58.200 0.168 0.000 0.918 208 S CB 1.270 64.533 63.200 0.105 0.000 1.240 208 S HN 0.226 nan 8.310 nan 0.000 0.552 209 F N 0.489 120.499 119.950 0.099 0.000 2.650 209 F HA 0.625 5.152 4.527 -0.000 0.000 0.320 209 F C -0.322 175.538 175.800 0.100 0.000 1.091 209 F CA -1.405 56.669 58.000 0.125 0.000 0.962 209 F CB 1.988 41.137 39.000 0.248 0.000 1.363 209 F HN 0.681 nan 8.300 nan 0.000 0.482 210 N N 1.107 119.896 118.700 0.147 0.000 2.577 210 N HA 0.184 4.924 4.740 -0.000 0.000 0.275 210 N C 0.455 175.996 175.510 0.052 0.000 1.091 210 N CA -0.287 52.809 53.050 0.076 0.000 0.843 210 N CB 1.366 39.858 38.487 0.009 0.000 1.295 210 N HN 0.757 nan 8.380 nan 0.000 0.530 211 R N 1.636 122.215 120.500 0.131 0.000 2.189 211 R HA 0.070 4.410 4.340 -0.000 0.000 0.218 211 R C 1.449 177.768 176.300 0.032 0.000 1.074 211 R CA 1.289 57.453 56.100 0.107 0.000 0.991 211 R CB -0.351 30.009 30.300 0.100 0.000 0.883 211 R HN 0.359 nan 8.270 nan 0.000 0.457 212 G N 1.213 110.022 108.800 0.015 0.000 2.498 212 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 212 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 212 G C 0.966 175.864 174.900 -0.004 0.000 1.119 212 G CA 0.252 45.352 45.100 -0.000 0.000 0.766 212 G HN 0.292 nan 8.290 nan 0.000 0.552 213 E N -0.236 119.956 120.200 -0.012 0.000 2.419 213 E HA 0.146 4.495 4.350 -0.000 0.000 0.190 213 E C 0.469 177.055 176.600 -0.023 0.000 1.040 213 E CA -0.150 56.236 56.400 -0.024 0.000 0.900 213 E CB 0.064 29.737 29.700 -0.044 0.000 1.054 213 E HN 0.361 nan 8.360 nan 0.000 0.462 214 C N 0.000 119.299 119.300 -0.001 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.030 59.018 0.020 0.000 1.963 214 C CB 0.000 27.777 27.740 0.062 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568