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 2vme_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSVPAGSVSC LANALLNLRS STDYNADHGV KNSILNFSNS KDASRFDGSE DATA SEQUENCE SWSSSVLDKN QFIVAGSDSV KHFVAISTQG RGDXDQWVTS YKLRYTLDNV DATA SEQUENCE NWVEYNNGEI INANKDRNSI VTINFNPPIK ARSIAIHPQT YNNHISLRWE DATA SEQUENCE LYALPVKSYS NPSVQVGEVS IGDRSLNSGT GSRTIVRHVK FPVEFLSVPI DATA SEQUENCE VSIGCKKVDA HTDNGQMRWE GKSENITTKG FDLTFITWGN NAVYDLTFDY DATA SEQUENCE VAVEFN 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 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 nan 55.300 nan 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 S N 0.197 115.848 115.700 -0.081 0.000 2.557 2 S HA 0.783 5.253 4.470 0.001 0.000 0.291 2 S C -1.053 173.450 174.600 -0.163 0.000 1.116 2 S CA -0.535 57.602 58.200 -0.104 0.000 0.992 2 S CB 1.716 64.870 63.200 -0.077 0.000 1.028 2 S HN 1.391 nan 8.310 nan 0.000 0.484 3 V N 6.038 125.808 119.914 -0.241 0.000 2.470 3 V HA 0.236 4.357 4.120 0.001 0.000 0.276 3 V C -1.947 174.008 176.094 -0.232 0.000 1.040 3 V CA -1.421 60.652 62.300 -0.379 0.000 1.008 3 V CB 0.316 31.721 31.823 -0.696 0.000 0.990 3 V HN 0.669 nan 8.190 nan 0.000 0.477 4 P HA 0.191 nan 4.420 nan 0.000 0.266 4 P C -0.150 177.100 177.300 -0.084 0.000 1.195 4 P CA -0.050 62.994 63.100 -0.092 0.000 0.768 4 P CB 0.444 32.114 31.700 -0.050 0.000 0.838 5 A N 2.464 125.249 122.820 -0.059 0.000 2.498 5 A HA 0.426 4.746 4.320 0.001 0.000 0.239 5 A C 1.565 179.132 177.584 -0.029 0.000 1.068 5 A CA 0.641 52.652 52.037 -0.044 0.000 0.766 5 A CB -1.106 17.873 19.000 -0.033 0.000 1.003 5 A HN 0.922 nan 8.150 nan 0.000 0.497 6 G N 0.879 109.668 108.800 -0.019 0.000 2.205 6 G HA2 -0.209 3.752 3.960 0.001 0.000 0.261 6 G HA3 -0.209 3.752 3.960 0.001 0.000 0.261 6 G C 0.659 175.561 174.900 0.003 0.000 0.980 6 G CA 1.031 46.125 45.100 -0.011 0.000 0.632 6 G HN 2.172 nan 8.290 nan 0.000 0.533 7 S N -0.654 115.056 115.700 0.015 0.000 2.593 7 S HA 0.646 5.116 4.470 0.001 0.000 0.269 7 S C 0.355 175.019 174.600 0.106 0.000 1.334 7 S CA -0.165 58.072 58.200 0.061 0.000 1.015 7 S CB 2.297 65.550 63.200 0.090 0.000 0.912 7 S HN 0.995 nan 8.310 nan 0.000 0.541 8 V N 2.365 122.345 119.914 0.109 0.000 2.465 8 V HA 0.275 4.396 4.120 0.001 0.000 0.279 8 V C 0.292 176.454 176.094 0.114 0.000 1.045 8 V CA -0.514 61.834 62.300 0.081 0.000 0.938 8 V CB 1.287 33.121 31.823 0.018 0.000 0.986 8 V HN 0.981 nan 8.190 nan 0.000 0.467 9 S N 3.504 119.245 115.700 0.068 0.000 2.400 9 S HA 0.084 4.555 4.470 0.001 0.000 0.295 9 S C 1.071 175.588 174.600 -0.138 0.000 1.113 9 S CA -0.621 57.523 58.200 -0.092 0.000 1.064 9 S CB 0.412 63.602 63.200 -0.018 0.000 0.990 9 S HN 0.898 nan 8.310 nan 0.000 0.502 10 C N 3.025 122.203 119.300 -0.202 0.000 2.453 10 C HA -0.059 4.402 4.460 0.001 0.000 0.277 10 C C 2.475 177.371 174.990 -0.157 0.000 1.262 10 C CA 0.404 59.340 59.018 -0.137 0.000 1.718 10 C CB -1.256 26.433 27.740 -0.085 0.000 2.031 10 C HN 0.828 nan 8.230 nan 0.000 0.480 11 L N 1.062 122.141 121.223 -0.239 0.000 2.109 11 L HA -0.045 4.295 4.340 0.001 0.000 0.207 11 L C 2.920 179.723 176.870 -0.113 0.000 1.086 11 L CA 1.348 56.070 54.840 -0.196 0.000 0.760 11 L CB -1.026 40.869 42.059 -0.273 0.000 0.910 11 L HN 0.297 nan 8.230 nan 0.000 0.437 12 A N 0.534 123.291 122.820 -0.105 0.000 1.908 12 A HA -0.206 4.114 4.320 0.001 0.000 0.218 12 A C 1.889 179.454 177.584 -0.032 0.000 1.181 12 A CA 1.804 53.814 52.037 -0.045 0.000 0.627 12 A CB -0.538 18.445 19.000 -0.028 0.000 0.818 12 A HN 0.499 nan 8.150 nan 0.000 0.445 13 N N -0.627 118.047 118.700 -0.044 0.000 2.322 13 N HA 0.266 5.006 4.740 0.001 0.000 0.194 13 N C 0.518 176.010 175.510 -0.030 0.000 1.126 13 N CA 0.722 53.755 53.050 -0.029 0.000 0.845 13 N CB 0.203 38.675 38.487 -0.026 0.000 0.976 13 N HN 0.593 nan 8.380 nan 0.000 0.475 14 A N 0.723 123.519 122.820 -0.040 0.000 2.739 14 A HA -0.177 4.143 4.320 0.001 0.000 0.296 14 A C 0.995 178.561 177.584 -0.029 0.000 1.488 14 A CA 0.485 52.502 52.037 -0.033 0.000 0.746 14 A CB -2.204 16.785 19.000 -0.018 0.000 1.047 14 A HN 0.365 nan 8.150 nan 0.000 0.477 15 L N -1.861 119.339 121.223 -0.039 0.000 2.463 15 L HA 0.280 4.620 4.340 0.001 0.000 0.219 15 L C 0.802 177.662 176.870 -0.018 0.000 1.088 15 L CA 0.460 55.283 54.840 -0.028 0.000 0.849 15 L CB 0.015 42.053 42.059 -0.034 0.000 1.012 15 L HN 0.555 nan 8.230 nan 0.000 0.468 16 L N 0.065 121.273 121.223 -0.025 0.000 2.346 16 L HA 0.376 4.716 4.340 0.001 0.000 0.274 16 L C -0.378 176.491 176.870 -0.003 0.000 1.007 16 L CA -0.653 54.184 54.840 -0.005 0.000 0.818 16 L CB 1.576 43.627 42.059 -0.014 0.000 1.284 16 L HN 0.019 nan 8.230 nan 0.000 0.424 17 N N 3.155 121.868 118.700 0.021 0.000 2.520 17 N HA 0.464 5.204 4.740 0.001 0.000 0.273 17 N C -0.892 174.642 175.510 0.040 0.000 1.155 17 N CA -0.120 52.946 53.050 0.027 0.000 0.967 17 N CB 1.591 40.100 38.487 0.038 0.000 1.092 17 N HN 0.368 nan 8.380 nan 0.000 0.457 18 L N 1.552 122.794 121.223 0.032 0.000 2.346 18 L HA 0.568 4.908 4.340 0.001 0.000 0.274 18 L C 0.324 177.202 176.870 0.014 0.000 1.007 18 L CA -0.745 54.121 54.840 0.042 0.000 0.818 18 L CB 2.082 44.170 42.059 0.048 0.000 1.284 18 L HN 0.334 nan 8.230 nan 0.000 0.424 19 R N 1.688 122.192 120.500 0.007 0.000 2.518 19 R HA 0.399 4.740 4.340 0.001 0.000 0.296 19 R C -0.771 175.473 176.300 -0.093 0.000 1.080 19 R CA -0.304 55.788 56.100 -0.012 0.000 0.922 19 R CB 1.765 32.101 30.300 0.060 0.000 1.184 19 R HN 0.831 nan 8.270 nan 0.000 0.445 20 S N 1.922 117.475 115.700 -0.244 0.000 2.632 20 S HA 0.129 4.600 4.470 0.001 0.000 0.267 20 S C 1.262 175.610 174.600 -0.420 0.000 1.276 20 S CA -0.179 57.733 58.200 -0.481 0.000 0.998 20 S CB 1.711 64.602 63.200 -0.515 0.000 0.953 20 S HN 0.714 nan 8.310 nan 0.000 0.547 21 S N 1.291 116.476 115.700 -0.859 0.000 2.343 21 S HA 0.026 4.497 4.470 0.001 0.000 0.219 21 S C 1.061 175.473 174.600 -0.315 0.000 1.033 21 S CA 0.972 58.612 58.200 -0.933 0.000 1.014 21 S CB -1.347 61.086 63.200 -1.278 0.000 0.915 21 S HN 1.300 nan 8.310 nan 0.000 0.435 22 T N -1.192 113.290 114.554 -0.120 0.000 2.864 22 T HA 0.660 5.010 4.350 0.001 0.000 0.299 22 T C -2.208 172.618 174.700 0.210 0.000 1.166 22 T CA -1.024 61.083 62.100 0.011 0.000 1.007 22 T CB 2.107 70.953 68.868 -0.036 0.000 1.219 22 T HN 0.023 nan 8.240 nan 0.000 0.506 23 D N 0.376 120.870 120.400 0.155 0.000 2.362 23 D HA 0.311 4.952 4.640 0.001 0.000 0.247 23 D C 0.278 176.608 176.300 0.050 0.000 1.050 23 D CA -0.596 53.515 54.000 0.186 0.000 0.839 23 D CB 1.722 42.647 40.800 0.208 0.000 1.283 23 D HN 0.630 nan 8.370 nan 0.000 0.477 24 Y N 2.730 122.943 120.300 -0.145 0.000 2.151 24 Y HA -0.304 4.246 4.550 0.001 0.000 0.284 24 Y C 0.392 176.176 175.900 -0.192 0.000 1.166 24 Y CA 1.814 59.753 58.100 -0.268 0.000 1.163 24 Y CB 0.252 38.343 38.460 -0.615 0.000 0.974 24 Y HN 0.624 nan 8.280 nan 0.000 0.511 25 N N -4.119 114.631 118.700 0.082 0.000 3.356 25 N HA 0.243 4.984 4.740 0.001 0.000 0.246 25 N C 0.092 175.733 175.510 0.218 0.000 1.480 25 N CA -0.163 52.955 53.050 0.113 0.000 0.877 25 N CB 0.140 38.689 38.487 0.103 0.000 1.431 25 N HN -0.052 nan 8.380 nan 0.000 0.500 26 A N -0.782 122.133 122.820 0.157 0.000 2.084 26 A HA -0.160 4.160 4.320 0.001 0.000 0.221 26 A C 1.012 178.690 177.584 0.157 0.000 1.161 26 A CA 1.861 53.980 52.037 0.137 0.000 0.653 26 A CB -0.788 18.265 19.000 0.089 0.000 0.802 26 A HN 0.656 nan 8.150 nan 0.000 0.457 27 D N -1.610 118.931 120.400 0.236 0.000 2.349 27 D HA 0.025 4.666 4.640 0.001 0.000 0.224 27 D C 0.015 176.362 176.300 0.077 0.000 1.029 27 D CA 0.599 54.692 54.000 0.155 0.000 0.879 27 D CB -0.026 40.907 40.800 0.223 0.000 0.906 27 D HN 0.641 nan 8.370 nan 0.000 0.528 28 H N -1.280 117.879 119.070 0.148 0.000 2.510 28 H HA 0.382 4.939 4.556 0.001 0.000 0.266 28 H C 0.973 176.392 175.328 0.152 0.000 1.146 28 H CA -0.314 55.801 56.048 0.112 0.000 0.993 28 H CB 0.643 30.448 29.762 0.070 0.000 1.727 28 H HN -0.080 nan 8.280 nan 0.000 0.590 29 G N 0.004 108.952 108.800 0.247 0.000 2.543 29 G HA2 0.256 4.216 3.960 0.001 0.000 0.290 29 G HA3 0.256 4.216 3.960 0.001 0.000 0.290 29 G C 1.333 176.384 174.900 0.252 0.000 1.310 29 G CA -0.053 45.223 45.100 0.293 0.000 1.025 29 G HN 0.267 nan 8.290 nan 0.000 0.502 30 V N -0.995 118.996 119.914 0.129 0.000 2.626 30 V HA -0.125 3.995 4.120 0.001 0.000 0.252 30 V C 2.449 178.546 176.094 0.004 0.000 1.067 30 V CA 2.234 64.537 62.300 0.004 0.000 1.081 30 V CB -0.847 30.896 31.823 -0.134 0.000 0.686 30 V HN 0.836 nan 8.190 nan 0.000 0.468 31 K N 0.954 121.337 120.400 -0.028 0.000 2.281 31 K HA -0.176 4.144 4.320 0.001 0.000 0.203 31 K C 1.123 177.570 176.600 -0.255 0.000 1.046 31 K CA 1.997 58.230 56.287 -0.091 0.000 0.938 31 K CB -0.575 31.886 32.500 -0.065 0.000 0.737 31 K HN 0.508 nan 8.250 nan 0.000 0.458 32 N N 1.011 119.521 118.700 -0.316 0.000 2.268 32 N HA -0.009 4.731 4.740 0.001 0.000 0.204 32 N C 0.464 175.696 175.510 -0.463 0.000 1.124 32 N CA 0.575 53.161 53.050 -0.774 0.000 0.838 32 N CB 1.035 39.189 38.487 -0.556 0.000 0.994 32 N HN 0.416 nan 8.380 nan 0.000 0.489 33 S N -0.787 114.851 115.700 -0.105 0.000 2.556 33 S HA 0.197 4.668 4.470 0.001 0.000 0.216 33 S C 0.683 175.439 174.600 0.260 0.000 0.970 33 S CA -0.531 57.771 58.200 0.170 0.000 0.912 33 S CB -0.000 63.393 63.200 0.321 0.000 0.790 33 S HN 0.259 nan 8.310 nan 0.000 0.504 34 I N 2.353 122.988 120.570 0.108 0.000 2.648 34 I HA 0.184 4.354 4.170 0.001 0.000 0.284 34 I C 0.246 176.485 176.117 0.203 0.000 1.153 34 I CA -0.782 60.590 61.300 0.119 0.000 1.426 34 I CB 0.605 38.653 38.000 0.079 0.000 1.381 34 I HN 0.249 nan 8.210 nan 0.000 0.571 35 L N 9.004 130.321 121.223 0.157 0.000 2.573 35 L HA -0.096 4.244 4.340 0.001 0.000 0.290 35 L C 0.948 177.919 176.870 0.169 0.000 1.247 35 L CA 0.781 55.724 54.840 0.173 0.000 0.876 35 L CB -0.187 41.952 42.059 0.133 0.000 1.123 35 L HN 0.883 nan 8.230 nan 0.000 0.505 36 N N 2.116 120.915 118.700 0.165 0.000 2.778 36 N HA -0.330 4.411 4.740 0.001 0.000 0.249 36 N C -0.118 175.474 175.510 0.138 0.000 1.069 36 N CA 1.208 54.334 53.050 0.127 0.000 0.831 36 N CB -1.648 36.890 38.487 0.085 0.000 1.142 36 N HN 0.529 nan 8.380 nan 0.000 0.573 37 F N 2.190 122.175 119.950 0.059 0.000 2.608 37 F HA 0.208 4.735 4.527 0.001 0.000 0.380 37 F C 0.760 176.578 175.800 0.030 0.000 1.083 37 F CA 0.367 58.393 58.000 0.043 0.000 1.266 37 F CB 0.547 39.580 39.000 0.056 0.000 1.076 37 F HN 0.076 nan 8.300 nan 0.000 0.574 38 S N 5.489 120.671 115.700 -0.862 0.000 2.543 38 S HA 0.620 5.090 4.470 0.001 0.000 0.271 38 S C -1.164 172.983 174.600 -0.755 0.000 1.148 38 S CA -0.682 57.145 58.200 -0.622 0.000 0.914 38 S CB 1.159 64.205 63.200 -0.257 0.000 1.096 38 S HN 0.924 nan 8.310 nan 0.000 0.471 39 N N 2.105 120.482 118.700 -0.539 0.000 3.427 39 N HA 0.496 5.236 4.740 0.001 0.000 0.364 39 N C -0.454 174.945 175.510 -0.185 0.000 1.538 39 N CA -0.726 52.110 53.050 -0.356 0.000 0.662 39 N CB 0.099 38.410 38.487 -0.294 0.000 1.881 39 N HN 0.510 nan 8.380 nan 0.000 0.634 40 S N -0.619 115.004 115.700 -0.128 0.000 2.552 40 S HA 0.047 4.517 4.470 0.001 0.000 0.289 40 S C 0.625 175.190 174.600 -0.059 0.000 1.304 40 S CA -0.271 57.881 58.200 -0.079 0.000 1.063 40 S CB -0.037 63.129 63.200 -0.058 0.000 0.848 40 S HN 0.425 nan 8.310 nan 0.000 0.499 41 K N 2.280 122.656 120.400 -0.039 0.000 2.374 41 K HA 0.062 4.382 4.320 0.001 0.000 0.196 41 K C -0.006 176.593 176.600 -0.002 0.000 1.023 41 K CA -0.133 56.142 56.287 -0.019 0.000 1.103 41 K CB -0.205 32.283 32.500 -0.020 0.000 0.848 41 K HN 0.582 nan 8.250 nan 0.000 0.528 42 D N 1.875 122.273 120.400 -0.003 0.000 2.402 42 D HA -0.016 4.625 4.640 0.001 0.000 0.268 42 D C 0.644 176.961 176.300 0.028 0.000 1.294 42 D CA 0.009 54.014 54.000 0.009 0.000 0.945 42 D CB 0.733 41.536 40.800 0.005 0.000 1.112 42 D HN 0.170 nan 8.370 nan 0.000 0.517 43 A N 3.131 125.970 122.820 0.031 0.000 2.252 43 A HA -0.007 4.314 4.320 0.001 0.000 0.207 43 A C 1.951 179.565 177.584 0.049 0.000 1.194 43 A CA 0.758 52.824 52.037 0.047 0.000 0.809 43 A CB -0.281 18.741 19.000 0.035 0.000 0.814 43 A HN 0.550 nan 8.150 nan 0.000 0.482 44 S N 0.165 115.891 115.700 0.043 0.000 2.458 44 S HA 0.046 4.516 4.470 0.001 0.000 0.223 44 S C 1.007 175.643 174.600 0.059 0.000 1.019 44 S CA 0.132 58.357 58.200 0.041 0.000 0.937 44 S CB -0.156 63.061 63.200 0.028 0.000 0.788 44 S HN 0.762 nan 8.310 nan 0.000 0.511 45 R N -0.563 119.980 120.500 0.072 0.000 2.854 45 R HA 0.674 5.014 4.340 0.001 0.000 0.271 45 R C -1.696 174.702 176.300 0.163 0.000 0.996 45 R CA -0.898 55.261 56.100 0.098 0.000 0.961 45 R CB 0.808 31.143 30.300 0.059 0.000 1.182 45 R HN 0.153 nan 8.270 nan 0.000 0.479 46 F N 3.158 123.112 119.950 0.006 0.000 2.402 46 F HA 0.270 4.797 4.527 0.001 0.000 0.355 46 F C -0.210 175.593 175.800 0.005 0.000 1.123 46 F CA -1.309 56.691 58.000 0.001 0.000 1.021 46 F CB 1.437 40.440 39.000 0.005 0.000 1.160 46 F HN 0.805 nan 8.300 nan 0.000 0.451 47 D N 2.850 122.941 120.400 -0.515 0.000 2.369 47 D HA 0.400 5.041 4.640 0.001 0.000 0.211 47 D C 0.602 176.566 176.300 -0.559 0.000 1.077 47 D CA 0.373 54.134 54.000 -0.399 0.000 0.842 47 D CB 0.356 41.045 40.800 -0.185 0.000 0.947 47 D HN 0.792 nan 8.370 nan 0.000 0.509 48 G N 0.148 108.212 108.800 -1.227 0.000 2.348 48 G HA2 0.231 4.191 3.960 0.001 0.000 0.606 48 G HA3 0.231 4.191 3.960 0.001 0.000 0.606 48 G C -0.476 174.025 174.900 -0.666 0.000 1.466 48 G CA -0.449 44.088 45.100 -0.938 0.000 0.950 48 G HN 0.479 nan 8.290 nan 0.000 0.657 49 S N -0.356 115.136 115.700 -0.346 0.000 2.579 49 S HA 0.422 4.892 4.470 0.001 0.000 0.275 49 S C 0.321 174.985 174.600 0.107 0.000 1.345 49 S CA 0.036 58.205 58.200 -0.050 0.000 1.031 49 S CB 1.554 64.666 63.200 -0.148 0.000 0.892 49 S HN 0.625 nan 8.310 nan 0.000 0.529 50 E N 1.606 121.925 120.200 0.199 0.000 2.280 50 E HA 0.361 4.712 4.350 0.001 0.000 0.279 50 E C -0.352 176.429 176.600 0.303 0.000 1.325 50 E CA -0.343 56.296 56.400 0.399 0.000 1.486 50 E CB -0.028 29.810 29.700 0.229 0.000 1.466 50 E HN 0.784 nan 8.360 nan 0.000 0.473 51 S N -0.339 115.479 115.700 0.196 0.000 2.707 51 S HA 0.164 4.634 4.470 0.001 0.000 0.270 51 S C -1.663 173.019 174.600 0.136 0.000 1.031 51 S CA -1.266 57.027 58.200 0.155 0.000 0.866 51 S CB 0.137 63.413 63.200 0.125 0.000 1.114 51 S HN 0.361 nan 8.310 nan 0.000 0.465 52 W N 1.930 123.226 121.300 -0.008 0.000 2.313 52 W HA 0.765 5.425 4.660 0.001 0.000 0.328 52 W C -0.742 175.796 176.519 0.032 0.000 1.197 52 W CA 0.020 57.362 57.345 -0.006 0.000 1.235 52 W CB 1.345 30.767 29.460 -0.062 0.000 1.158 52 W HN 0.752 nan 8.180 nan 0.000 0.578 53 S N 3.376 118.589 115.700 -0.812 0.000 2.614 53 S HA 0.345 4.815 4.470 0.001 0.000 0.288 53 S C -0.325 173.659 174.600 -1.027 0.000 1.137 53 S CA -0.803 56.874 58.200 -0.872 0.000 0.992 53 S CB 1.304 64.300 63.200 -0.339 0.000 1.026 53 S HN 0.577 nan 8.310 nan 0.000 0.486 54 S N 1.938 116.985 115.700 -1.088 0.000 2.608 54 S HA 0.393 4.864 4.470 0.001 0.000 0.261 54 S C 1.123 175.683 174.600 -0.067 0.000 1.314 54 S CA -0.112 57.793 58.200 -0.491 0.000 0.992 54 S CB 1.302 64.218 63.200 -0.474 0.000 0.935 54 S HN 0.529 nan 8.310 nan 0.000 0.564 55 S N 0.043 115.718 115.700 -0.042 0.000 2.438 55 S HA 0.197 4.667 4.470 0.001 0.000 0.220 55 S C 0.488 175.044 174.600 -0.073 0.000 1.045 55 S CA 0.067 58.253 58.200 -0.023 0.000 0.940 55 S CB -0.418 62.718 63.200 -0.106 0.000 0.863 55 S HN 0.611 nan 8.310 nan 0.000 0.539 56 V N 3.308 123.154 119.914 -0.114 0.000 2.655 56 V HA 0.215 4.336 4.120 0.001 0.000 0.300 56 V C -0.263 175.700 176.094 -0.218 0.000 1.044 56 V CA 0.323 62.545 62.300 -0.130 0.000 1.095 56 V CB 0.780 32.544 31.823 -0.098 0.000 0.952 56 V HN 0.376 nan 8.190 nan 0.000 0.485 57 L N 6.262 127.355 121.223 -0.218 0.000 2.301 57 L HA 0.553 4.893 4.340 0.001 0.000 0.278 57 L C -0.454 176.352 176.870 -0.106 0.000 1.022 57 L CA -0.247 54.412 54.840 -0.302 0.000 0.854 57 L CB 0.911 42.772 42.059 -0.329 0.000 1.226 57 L HN 0.942 nan 8.230 nan 0.000 0.429 58 D N 0.889 121.249 120.400 -0.066 0.000 3.145 58 D HA 0.141 4.781 4.640 0.001 0.000 0.345 58 D C -0.193 176.150 176.300 0.071 0.000 1.391 58 D CA -0.662 53.356 54.000 0.031 0.000 0.930 58 D CB 0.899 41.705 40.800 0.011 0.000 1.451 58 D HN -0.036 nan 8.370 nan 0.000 0.555 59 K N -0.783 119.669 120.400 0.086 0.000 2.410 59 K HA 0.258 4.578 4.320 0.001 0.000 0.200 59 K C 0.054 176.741 176.600 0.145 0.000 1.023 59 K CA -0.144 56.215 56.287 0.120 0.000 1.149 59 K CB 0.038 32.603 32.500 0.108 0.000 0.859 59 K HN 0.249 nan 8.250 nan 0.000 0.514 60 N N 1.132 119.901 118.700 0.115 0.000 2.235 60 N HA 0.030 4.771 4.740 0.001 0.000 0.231 60 N C -0.240 175.341 175.510 0.118 0.000 1.177 60 N CA 0.078 53.222 53.050 0.158 0.000 0.874 60 N CB 0.800 39.353 38.487 0.109 0.000 1.097 60 N HN 0.123 nan 8.380 nan 0.000 0.518 61 Q N 0.715 120.548 119.800 0.054 0.000 2.221 61 Q HA 0.524 4.865 4.340 0.001 0.000 0.242 61 Q C -0.199 175.742 176.000 -0.098 0.000 0.940 61 Q CA -0.342 55.409 55.803 -0.086 0.000 0.896 61 Q CB 1.338 30.083 28.738 0.011 0.000 1.226 61 Q HN 0.222 nan 8.270 nan 0.000 0.463 62 F N -2.138 117.683 119.950 -0.215 0.000 2.744 62 F HA 0.564 5.091 4.527 0.001 0.000 0.311 62 F C -1.514 173.885 175.800 -0.669 0.000 1.144 62 F CA -1.211 56.466 58.000 -0.538 0.000 0.938 62 F CB 0.617 39.045 39.000 -0.953 0.000 1.292 62 F HN 0.317 nan 8.300 nan 0.000 0.444 63 I N 2.666 122.934 120.570 -0.503 0.000 2.404 63 I HA 0.603 4.773 4.170 0.001 0.000 0.293 63 I C -0.779 175.324 176.117 -0.023 0.000 0.992 63 I CA -1.419 59.612 61.300 -0.447 0.000 1.149 63 I CB 1.884 39.438 38.000 -0.742 0.000 1.315 63 I HN 0.473 nan 8.210 nan 0.000 0.446 64 V N 5.011 124.996 119.914 0.119 0.000 2.427 64 V HA 0.623 4.743 4.120 0.001 0.000 0.286 64 V C 0.328 176.542 176.094 0.200 0.000 1.034 64 V CA -0.502 61.901 62.300 0.172 0.000 0.893 64 V CB 1.436 33.343 31.823 0.139 0.000 0.982 64 V HN 0.848 nan 8.190 nan 0.000 0.452 65 A N 3.695 126.657 122.820 0.236 0.000 2.304 65 A HA 0.925 5.246 4.320 0.001 0.000 0.314 65 A C 0.169 177.841 177.584 0.148 0.000 1.187 65 A CA 0.019 52.145 52.037 0.148 0.000 0.810 65 A CB 1.164 20.187 19.000 0.038 0.000 1.183 65 A HN 1.146 nan 8.150 nan 0.000 0.487 66 G N 0.279 109.151 108.800 0.120 0.000 2.695 66 G HA2 0.822 4.782 3.960 0.001 0.000 0.290 66 G HA3 0.822 4.782 3.960 0.001 0.000 0.290 66 G C -0.695 174.250 174.900 0.076 0.000 1.410 66 G CA 0.063 45.233 45.100 0.117 0.000 0.844 66 G HN 1.963 nan 8.290 nan 0.000 0.478 67 S N -1.344 114.391 115.700 0.058 0.000 2.627 67 S HA 0.340 4.810 4.470 0.001 0.000 0.268 67 S C 0.448 175.056 174.600 0.013 0.000 1.130 67 S CA 0.389 58.607 58.200 0.030 0.000 0.819 67 S CB 1.356 64.566 63.200 0.017 0.000 1.100 67 S HN 0.874 nan 8.310 nan 0.000 0.465 68 D N 1.202 121.605 120.400 0.005 0.000 2.182 68 D HA -0.097 4.544 4.640 0.001 0.000 0.201 68 D C 1.084 177.373 176.300 -0.018 0.000 0.986 68 D CA 1.607 55.605 54.000 -0.004 0.000 0.847 68 D CB -0.512 40.288 40.800 -0.001 0.000 0.942 68 D HN 0.736 nan 8.370 nan 0.000 0.467 69 S N -0.080 115.605 115.700 -0.026 0.000 2.687 69 S HA 0.437 4.908 4.470 0.001 0.000 0.283 69 S C -0.059 174.501 174.600 -0.067 0.000 1.170 69 S CA -0.999 57.177 58.200 -0.040 0.000 1.008 69 S CB 2.164 65.339 63.200 -0.041 0.000 1.026 69 S HN -0.001 nan 8.310 nan 0.000 0.541 70 V N 2.556 122.428 119.914 -0.070 0.000 2.408 70 V HA 0.309 4.430 4.120 0.001 0.000 0.267 70 V C 0.201 176.206 176.094 -0.148 0.000 1.047 70 V CA -0.303 61.932 62.300 -0.109 0.000 0.937 70 V CB -0.045 31.732 31.823 -0.077 0.000 0.999 70 V HN 0.822 nan 8.190 nan 0.000 0.472 71 K N 3.543 123.769 120.400 -0.289 0.000 2.118 71 K HA 0.535 4.855 4.320 0.001 0.000 0.254 71 K C -0.377 175.920 176.600 -0.505 0.000 0.961 71 K CA -0.666 55.347 56.287 -0.456 0.000 0.876 71 K CB 1.244 33.211 32.500 -0.887 0.000 1.077 71 K HN 0.666 nan 8.250 nan 0.000 0.440 72 H N 2.504 121.313 119.070 -0.433 0.000 2.683 72 H HA 0.172 4.728 4.556 0.001 0.000 0.270 72 H C -0.829 174.364 175.328 -0.226 0.000 1.201 72 H CA -0.584 55.306 56.048 -0.263 0.000 1.277 72 H CB 0.170 29.855 29.762 -0.128 0.000 1.400 72 H HN 0.317 nan 8.280 nan 0.000 0.504 73 F N 2.454 122.437 119.950 0.055 0.000 2.472 73 F HA -0.048 4.480 4.527 0.001 0.000 0.364 73 F C 1.633 177.616 175.800 0.306 0.000 1.090 73 F CA -0.355 57.731 58.000 0.143 0.000 1.188 73 F CB 0.938 39.994 39.000 0.094 0.000 1.105 73 F HN 0.347 nan 8.300 nan 0.000 0.536 74 V N 0.610 120.793 119.914 0.448 0.000 3.307 74 V HA 0.671 4.791 4.120 0.001 0.000 0.253 74 V C 0.642 176.807 176.094 0.118 0.000 1.149 74 V CA 0.656 63.136 62.300 0.300 0.000 1.112 74 V CB -0.543 31.373 31.823 0.155 0.000 0.777 74 V HN 0.771 nan 8.190 nan 0.000 0.464 75 A N -0.344 122.538 122.820 0.104 0.000 2.586 75 A HA 0.779 5.099 4.320 0.001 0.000 0.291 75 A C -1.563 176.036 177.584 0.026 0.000 1.062 75 A CA -0.236 51.641 52.037 -0.267 0.000 0.666 75 A CB 1.569 20.484 19.000 -0.142 0.000 1.281 75 A HN 0.540 nan 8.150 nan 0.000 0.421 76 I N 0.576 121.087 120.570 -0.099 0.000 2.582 76 I HA 0.675 4.845 4.170 0.001 0.000 0.292 76 I C -0.939 175.293 176.117 0.192 0.000 1.066 76 I CA -0.328 61.057 61.300 0.142 0.000 1.053 76 I CB 2.173 40.306 38.000 0.221 0.000 1.241 76 I HN 0.561 nan 8.210 nan 0.000 0.421 77 S N 4.470 120.334 115.700 0.272 0.000 2.473 77 S HA 0.657 5.127 4.470 0.001 0.000 0.307 77 S C -0.372 174.387 174.600 0.265 0.000 1.094 77 S CA -0.556 57.800 58.200 0.261 0.000 1.070 77 S CB 1.748 65.143 63.200 0.325 0.000 1.019 77 S HN 0.744 nan 8.310 nan 0.000 0.480 78 T N 0.656 115.357 114.554 0.245 0.000 2.926 78 T HA 0.795 5.145 4.350 0.001 0.000 0.289 78 T C -0.922 173.895 174.700 0.195 0.000 1.054 78 T CA -0.767 61.475 62.100 0.238 0.000 1.015 78 T CB 1.882 70.872 68.868 0.204 0.000 1.167 78 T HN 0.566 nan 8.240 nan 0.000 0.526 79 Q N -0.721 119.193 119.800 0.189 0.000 2.522 79 Q HA 0.554 4.894 4.340 0.001 0.000 0.285 79 Q C -0.431 175.679 176.000 0.183 0.000 0.982 79 Q CA -0.902 54.995 55.803 0.156 0.000 0.805 79 Q CB 1.809 30.643 28.738 0.159 0.000 1.457 79 Q HN 1.116 nan 8.270 nan 0.000 0.394 80 G N 0.836 109.742 108.800 0.177 0.000 2.525 80 G HA2 0.336 4.296 3.960 0.001 0.000 0.287 80 G HA3 0.336 4.296 3.960 0.001 0.000 0.287 80 G C -0.864 174.173 174.900 0.229 0.000 1.350 80 G CA -0.493 44.770 45.100 0.273 0.000 1.039 80 G HN 0.588 nan 8.290 nan 0.000 0.513 81 R N -0.429 120.216 120.500 0.242 0.000 2.442 81 R HA 0.227 4.567 4.340 0.001 0.000 0.291 81 R C 1.562 177.966 176.300 0.173 0.000 1.069 81 R CA 0.438 56.648 56.100 0.183 0.000 1.022 81 R CB 0.520 30.900 30.300 0.134 0.000 0.976 81 R HN 0.514 nan 8.270 nan 0.000 0.443 82 G N 3.629 112.522 108.800 0.154 0.000 2.422 82 G HA2 -0.187 3.773 3.960 0.001 0.000 0.218 82 G HA3 -0.187 3.773 3.960 0.001 0.000 0.218 82 G C 0.162 175.120 174.900 0.098 0.000 1.140 82 G CA 0.671 45.842 45.100 0.117 0.000 0.775 82 G HN 0.822 nan 8.290 nan 0.000 0.545 86 Q N 0.388 120.179 119.800 -0.016 0.000 2.333 86 Q HA 0.730 5.070 4.340 0.001 0.000 0.267 86 Q C -0.904 175.187 176.000 0.151 0.000 1.012 86 Q CA -0.951 54.786 55.803 -0.110 0.000 0.824 86 Q CB 2.272 30.976 28.738 -0.058 0.000 1.290 86 Q HN 0.344 nan 8.270 nan 0.000 0.449 87 W N -0.507 120.852 121.300 0.097 0.000 3.146 87 W HA 0.599 5.260 4.660 0.001 0.000 0.319 87 W C -1.999 174.606 176.519 0.143 0.000 1.258 87 W CA -1.039 56.367 57.345 0.103 0.000 1.189 87 W CB 0.084 29.602 29.460 0.097 0.000 1.412 87 W HN 0.221 nan 8.180 nan 0.000 0.567 88 V N 2.548 122.709 119.914 0.412 0.000 2.530 88 V HA 0.270 4.391 4.120 0.001 0.000 0.282 88 V C 1.042 177.409 176.094 0.455 0.000 1.048 88 V CA 0.703 63.221 62.300 0.365 0.000 0.997 88 V CB 1.188 33.182 31.823 0.285 0.000 0.987 88 V HN 0.832 nan 8.190 nan 0.000 0.477 89 T N -0.464 114.320 114.554 0.384 0.000 2.990 89 T HA 0.213 4.563 4.350 0.001 0.000 0.250 89 T C 0.520 175.356 174.700 0.227 0.000 1.041 89 T CA 0.454 62.755 62.100 0.336 0.000 1.010 89 T CB 0.276 69.315 68.868 0.284 0.000 1.003 89 T HN 0.806 nan 8.240 nan 0.000 0.499 90 S N 0.363 116.204 115.700 0.236 0.000 2.547 90 S HA 0.687 5.158 4.470 0.001 0.000 0.270 90 S C -1.579 173.186 174.600 0.276 0.000 1.150 90 S CA -1.070 57.226 58.200 0.160 0.000 0.850 90 S CB 1.647 64.896 63.200 0.081 0.000 1.118 90 S HN 0.758 nan 8.310 nan 0.000 0.461 91 Y N -0.782 119.613 120.300 0.158 0.000 2.624 91 Y HA 0.783 5.333 4.550 0.001 0.000 0.334 91 Y C -1.308 174.704 175.900 0.186 0.000 1.155 91 Y CA -1.175 57.029 58.100 0.173 0.000 1.046 91 Y CB 0.761 39.321 38.460 0.167 0.000 1.316 91 Y HN 0.779 nan 8.280 nan 0.000 0.457 92 K N 2.221 122.870 120.400 0.415 0.000 2.166 92 K HA 0.737 5.057 4.320 0.001 0.000 0.245 92 K C -1.357 175.525 176.600 0.470 0.000 0.967 92 K CA -0.894 55.593 56.287 0.333 0.000 0.863 92 K CB 2.040 34.658 32.500 0.197 0.000 1.107 92 K HN 0.662 nan 8.250 nan 0.000 0.436 93 L N 1.739 123.211 121.223 0.415 0.000 2.346 93 L HA 0.559 4.899 4.340 0.001 0.000 0.274 93 L C -0.210 176.860 176.870 0.334 0.000 1.007 93 L CA -0.852 54.222 54.840 0.391 0.000 0.818 93 L CB 1.700 43.948 42.059 0.315 0.000 1.284 93 L HN 0.458 nan 8.230 nan 0.000 0.424 94 R N 1.771 122.483 120.500 0.353 0.000 2.795 94 R HA 0.703 5.043 4.340 0.001 0.000 0.275 94 R C -1.685 174.957 176.300 0.571 0.000 0.981 94 R CA -0.896 55.428 56.100 0.373 0.000 0.917 94 R CB 2.622 33.065 30.300 0.237 0.000 1.202 94 R HN 0.595 nan 8.270 nan 0.000 0.469 95 Y N -2.515 117.954 120.300 0.283 0.000 2.689 95 Y HA 0.695 5.245 4.550 0.000 0.000 0.333 95 Y C -1.295 174.275 175.900 -0.550 0.000 1.208 95 Y CA -0.947 57.078 58.100 -0.124 0.000 1.055 95 Y CB 2.133 40.540 38.460 -0.089 0.000 1.304 95 Y HN 0.527 nan 8.280 nan 0.000 0.455 96 T N 1.780 115.970 114.554 -0.606 0.000 3.041 96 T HA 0.376 4.726 4.350 0.001 0.000 0.321 96 T C -0.945 173.575 174.700 -0.300 0.000 1.184 96 T CA -0.447 61.218 62.100 -0.724 0.000 1.050 96 T CB 1.526 69.517 68.868 -1.463 0.000 1.159 96 T HN 0.911 nan 8.240 nan 0.000 0.469 97 L N 3.826 124.945 121.223 -0.174 0.000 2.316 97 L HA 0.382 4.723 4.340 0.001 0.000 0.207 97 L C 1.763 178.561 176.870 -0.120 0.000 1.070 97 L CA 1.618 56.397 54.840 -0.101 0.000 0.820 97 L CB 0.126 42.156 42.059 -0.047 0.000 0.992 97 L HN 0.812 nan 8.230 nan 0.000 0.466 98 D N -2.318 117.999 120.400 -0.138 0.000 2.360 98 D HA -0.011 4.629 4.640 0.001 0.000 0.210 98 D C 0.524 176.763 176.300 -0.101 0.000 1.047 98 D CA 0.365 54.306 54.000 -0.099 0.000 0.854 98 D CB -0.511 40.247 40.800 -0.071 0.000 0.936 98 D HN 0.457 nan 8.370 nan 0.000 0.514 99 N N -1.494 117.099 118.700 -0.179 0.000 2.800 99 N HA -0.173 4.567 4.740 0.001 0.000 0.250 99 N C 0.342 175.847 175.510 -0.008 0.000 1.078 99 N CA 0.718 53.697 53.050 -0.119 0.000 0.804 99 N CB -1.141 37.329 38.487 -0.027 0.000 1.135 99 N HN 0.184 nan 8.380 nan 0.000 0.565 100 V N -1.200 118.693 119.914 -0.035 0.000 2.996 100 V HA 0.139 4.260 4.120 0.001 0.000 0.235 100 V C 0.572 176.703 176.094 0.062 0.000 1.205 100 V CA 0.585 62.906 62.300 0.035 0.000 1.225 100 V CB 0.210 32.039 31.823 0.010 0.000 0.995 100 V HN 0.259 nan 8.190 nan 0.000 0.484 101 N N 0.053 118.737 118.700 -0.028 0.000 2.424 101 N HA 0.274 5.014 4.740 0.001 0.000 0.271 101 N C -1.594 173.850 175.510 -0.109 0.000 0.985 101 N CA -0.220 52.823 53.050 -0.012 0.000 0.921 101 N CB 1.550 40.008 38.487 -0.048 0.000 1.149 101 N HN 0.270 nan 8.380 nan 0.000 0.492 102 W N 1.715 122.950 121.300 -0.108 0.000 2.417 102 W HA 0.416 5.076 4.660 0.001 0.000 0.317 102 W C 0.542 176.933 176.519 -0.213 0.000 1.121 102 W CA -0.626 56.626 57.345 -0.156 0.000 1.208 102 W CB 1.028 30.412 29.460 -0.128 0.000 1.253 102 W HN 0.145 nan 8.180 nan 0.000 0.533 103 V N 0.158 119.957 119.914 -0.192 0.000 2.881 103 V HA 0.549 4.669 4.120 0.001 0.000 0.316 103 V C -0.140 175.849 176.094 -0.175 0.000 1.070 103 V CA -1.287 60.861 62.300 -0.253 0.000 0.976 103 V CB 1.742 33.301 31.823 -0.441 0.000 1.038 103 V HN 0.438 nan 8.190 nan 0.000 0.446 104 E N 2.290 122.441 120.200 -0.081 0.000 2.259 104 E HA 0.170 4.521 4.350 0.001 0.000 0.281 104 E C -0.848 175.806 176.600 0.090 0.000 1.037 104 E CA -0.214 56.193 56.400 0.013 0.000 0.854 104 E CB 1.093 30.791 29.700 -0.004 0.000 1.051 104 E HN 0.824 nan 8.360 nan 0.000 0.409 105 Y N 3.822 124.195 120.300 0.122 0.000 2.632 105 Y HA -0.107 4.444 4.550 0.000 0.000 0.329 105 Y C 0.850 176.826 175.900 0.126 0.000 1.174 105 Y CA 0.049 58.272 58.100 0.205 0.000 1.469 105 Y CB 0.121 38.705 38.460 0.208 0.000 1.242 105 Y HN 0.622 nan 8.280 nan 0.000 0.540 106 N N 4.222 122.619 118.700 -0.506 0.000 2.714 106 N HA -0.338 4.402 4.740 0.001 0.000 0.252 106 N C -0.483 174.897 175.510 -0.216 0.000 1.014 106 N CA 1.525 54.268 53.050 -0.512 0.000 0.735 106 N CB -1.742 36.172 38.487 -0.955 0.000 0.924 106 N HN 0.917 nan 8.380 nan 0.000 0.540 107 N N -1.374 117.258 118.700 -0.112 0.000 2.725 107 N HA -0.183 4.557 4.740 0.001 0.000 0.249 107 N C 0.576 176.067 175.510 -0.031 0.000 1.103 107 N CA 1.393 54.408 53.050 -0.057 0.000 0.707 107 N CB -1.339 37.118 38.487 -0.051 0.000 1.043 107 N HN 0.945 nan 8.380 nan 0.000 0.553 108 G N -0.305 108.490 108.800 -0.008 0.000 2.171 108 G HA2 -0.357 3.604 3.960 0.001 0.000 0.238 108 G HA3 -0.357 3.604 3.960 0.001 0.000 0.238 108 G C -0.253 174.668 174.900 0.036 0.000 1.039 108 G CA 0.191 45.306 45.100 0.025 0.000 0.759 108 G HN 0.635 nan 8.290 nan 0.000 0.501 109 E N -0.208 120.008 120.200 0.027 0.000 2.558 109 E HA 0.176 4.526 4.350 0.001 0.000 0.255 109 E C 0.576 177.224 176.600 0.080 0.000 0.968 109 E CA 0.065 56.488 56.400 0.039 0.000 0.939 109 E CB 0.181 29.896 29.700 0.026 0.000 0.921 109 E HN 0.449 nan 8.360 nan 0.000 0.477 110 I N 6.260 126.855 120.570 0.042 0.000 2.325 110 I HA 0.205 4.376 4.170 0.001 0.000 0.291 110 I C 0.141 176.238 176.117 -0.033 0.000 1.019 110 I CA -0.389 60.922 61.300 0.019 0.000 1.302 110 I CB 0.851 38.866 38.000 0.026 0.000 1.401 110 I HN 0.374 nan 8.210 nan 0.000 0.485 111 I N 6.598 127.074 120.570 -0.156 0.000 2.336 111 I HA 0.204 4.374 4.170 0.001 0.000 0.292 111 I C 0.008 175.970 176.117 -0.259 0.000 0.991 111 I CA -0.643 60.508 61.300 -0.249 0.000 1.227 111 I CB 0.894 38.611 38.000 -0.472 0.000 1.366 111 I HN 0.504 nan 8.210 nan 0.000 0.466 112 N N 5.228 123.865 118.700 -0.106 0.000 2.468 112 N HA 0.251 4.991 4.740 0.001 0.000 0.265 112 N C 0.128 175.636 175.510 -0.004 0.000 1.199 112 N CA 0.045 53.077 53.050 -0.031 0.000 0.928 112 N CB 1.556 40.045 38.487 0.005 0.000 1.059 112 N HN 0.751 nan 8.380 nan 0.000 0.467 113 A N 3.615 126.485 122.820 0.084 0.000 3.388 113 A HA 0.376 4.696 4.320 0.001 0.000 0.200 113 A C 0.174 177.847 177.584 0.149 0.000 1.866 113 A CA -0.098 52.061 52.037 0.204 0.000 1.898 113 A CB -0.162 19.081 19.000 0.404 0.000 1.383 113 A HN 0.646 nan 8.150 nan 0.000 0.410 114 N N -0.456 118.349 118.700 0.175 0.000 2.489 114 N HA 0.459 5.200 4.740 0.001 0.000 0.284 114 N C -0.156 175.224 175.510 -0.217 0.000 1.158 114 N CA -0.452 52.592 53.050 -0.010 0.000 0.965 114 N CB 1.050 39.539 38.487 0.004 0.000 1.195 114 N HN 0.302 nan 8.380 nan 0.000 0.506 115 K N 0.457 120.512 120.400 -0.574 0.000 2.483 115 K HA 0.159 4.479 4.320 0.001 0.000 0.206 115 K C -1.027 174.822 176.600 -1.252 0.000 1.086 115 K CA 0.122 56.050 56.287 -0.599 0.000 1.052 115 K CB 0.199 32.550 32.500 -0.248 0.000 0.904 115 K HN 0.853 nan 8.250 nan 0.000 0.557 116 D N -2.435 116.791 120.400 -1.956 0.000 2.893 116 D HA 0.124 4.765 4.640 0.001 0.000 0.346 116 D C 0.506 176.309 176.300 -0.829 0.000 1.402 116 D CA -0.712 52.341 54.000 -1.578 0.000 0.815 116 D CB 0.516 40.950 40.800 -0.609 0.000 1.403 116 D HN -0.258 nan 8.370 nan 0.000 0.484 117 R N -0.914 119.449 120.500 -0.228 0.000 2.062 117 R HA 0.181 4.522 4.340 0.001 0.000 0.226 117 R C 0.862 177.180 176.300 0.030 0.000 1.125 117 R CA 1.043 57.187 56.100 0.074 0.000 0.966 117 R CB -0.237 30.140 30.300 0.127 0.000 0.861 117 R HN 0.436 nan 8.270 nan 0.000 0.433 118 N N -0.433 118.251 118.700 -0.027 0.000 2.257 118 N HA 0.065 4.805 4.740 0.001 0.000 0.200 118 N C -0.287 175.218 175.510 -0.009 0.000 1.163 118 N CA 0.102 53.156 53.050 0.006 0.000 0.891 118 N CB 0.794 39.288 38.487 0.012 0.000 1.067 118 N HN -0.082 nan 8.380 nan 0.000 0.497 119 S N 1.789 117.455 115.700 -0.057 0.000 2.525 119 S HA 0.201 4.671 4.470 0.001 0.000 0.285 119 S C 0.639 175.234 174.600 -0.009 0.000 1.283 119 S CA -0.101 58.072 58.200 -0.044 0.000 1.072 119 S CB 0.492 63.642 63.200 -0.083 0.000 0.867 119 S HN 0.116 nan 8.310 nan 0.000 0.492 120 I N 3.763 124.344 120.570 0.018 0.000 2.396 120 I HA 0.181 4.351 4.170 0.001 0.000 0.289 120 I C -0.345 175.800 176.117 0.047 0.000 1.056 120 I CA -0.425 60.907 61.300 0.052 0.000 1.365 120 I CB 0.611 38.649 38.000 0.063 0.000 1.407 120 I HN 0.229 nan 8.210 nan 0.000 0.509 121 V N 5.684 125.644 119.914 0.077 0.000 2.370 121 V HA 0.341 4.462 4.120 0.001 0.000 0.283 121 V C 0.169 176.325 176.094 0.103 0.000 1.023 121 V CA -0.405 61.941 62.300 0.077 0.000 0.857 121 V CB 1.562 33.439 31.823 0.091 0.000 0.985 121 V HN 0.720 nan 8.190 nan 0.000 0.443 122 T N 6.240 120.829 114.554 0.057 0.000 2.797 122 T HA 0.631 4.981 4.350 0.001 0.000 0.279 122 T C -0.404 174.292 174.700 -0.006 0.000 0.991 122 T CA -0.348 61.772 62.100 0.034 0.000 0.979 122 T CB 1.245 70.101 68.868 -0.020 0.000 0.943 122 T HN 0.283 nan 8.240 nan 0.000 0.444 123 I N 3.121 123.662 120.570 -0.047 0.000 2.493 123 I HA 0.428 4.599 4.170 0.001 0.000 0.298 123 I C 0.008 175.888 176.117 -0.394 0.000 0.998 123 I CA -0.918 60.297 61.300 -0.142 0.000 1.137 123 I CB 1.751 39.713 38.000 -0.063 0.000 1.310 123 I HN 0.609 nan 8.210 nan 0.000 0.445 124 N N 4.475 122.978 118.700 -0.327 0.000 2.372 124 N HA 0.523 5.263 4.740 0.001 0.000 0.291 124 N C -1.342 174.020 175.510 -0.246 0.000 1.024 124 N CA -0.397 52.453 53.050 -0.332 0.000 0.873 124 N CB 1.498 39.913 38.487 -0.119 0.000 1.206 124 N HN 0.216 nan 8.380 nan 0.000 0.486 125 F N 1.413 121.413 119.950 0.082 0.000 2.334 125 F HA 0.407 4.934 4.527 0.000 0.000 0.367 125 F C 0.052 175.916 175.800 0.106 0.000 1.115 125 F CA -1.005 57.060 58.000 0.109 0.000 1.116 125 F CB 0.475 39.514 39.000 0.065 0.000 1.230 125 F HN 0.246 nan 8.300 nan 0.000 0.484 126 N N 5.258 124.125 118.700 0.279 0.000 2.479 126 N HA 0.380 5.120 4.740 0.001 0.000 0.261 126 N C -2.399 173.217 175.510 0.177 0.000 0.979 126 N CA -1.062 52.098 53.050 0.183 0.000 0.930 126 N CB 1.845 40.405 38.487 0.120 0.000 1.172 126 N HN 0.354 nan 8.380 nan 0.000 0.499 127 P HA 0.446 nan 4.420 nan 0.000 0.277 127 P C -2.777 174.631 177.300 0.179 0.000 1.271 127 P CA -1.194 61.992 63.100 0.142 0.000 0.795 127 P CB -0.327 31.438 31.700 0.108 0.000 1.101 128 P HA 0.091 nan 4.420 nan 0.000 0.266 128 P C -0.017 177.313 177.300 0.050 0.000 1.193 128 P CA 0.364 63.582 63.100 0.196 0.000 0.770 128 P CB 0.171 32.000 31.700 0.214 0.000 0.836 129 I N 2.315 122.840 120.570 -0.076 0.000 2.588 129 I HA 0.080 4.250 4.170 0.001 0.000 0.283 129 I C 1.144 177.077 176.117 -0.307 0.000 1.119 129 I CA 0.214 61.282 61.300 -0.387 0.000 1.419 129 I CB 0.222 37.752 38.000 -0.784 0.000 1.394 129 I HN 0.193 nan 8.210 nan 0.000 0.562 130 K N 6.159 126.332 120.400 -0.378 0.000 2.389 130 K HA 0.751 5.072 4.320 0.001 0.000 0.261 130 K C -1.294 175.162 176.600 -0.241 0.000 1.014 130 K CA -0.337 55.715 56.287 -0.393 0.000 0.920 130 K CB 1.169 33.437 32.500 -0.386 0.000 1.149 130 K HN 0.780 nan 8.250 nan 0.000 0.444 131 A N 3.638 126.335 122.820 -0.204 0.000 2.606 131 A HA 0.443 4.763 4.320 0.001 0.000 0.293 131 A C -0.259 177.295 177.584 -0.051 0.000 1.082 131 A CA -0.754 51.256 52.037 -0.045 0.000 0.685 131 A CB 1.592 20.636 19.000 0.074 0.000 1.284 131 A HN 0.842 nan 8.150 nan 0.000 0.408 132 R N -0.156 120.319 120.500 -0.042 0.000 2.123 132 R HA 0.271 4.611 4.340 0.001 0.000 0.209 132 R C -0.153 176.168 176.300 0.035 0.000 1.078 132 R CA 1.084 57.167 56.100 -0.028 0.000 1.028 132 R CB 0.305 30.571 30.300 -0.057 0.000 0.939 132 R HN 0.659 nan 8.270 nan 0.000 0.463 133 S N 0.048 115.734 115.700 -0.022 0.000 2.526 133 S HA 0.495 4.966 4.470 0.001 0.000 0.293 133 S C -0.968 173.660 174.600 0.046 0.000 1.092 133 S CA -0.687 57.544 58.200 0.051 0.000 0.980 133 S CB 2.584 65.843 63.200 0.100 0.000 1.048 133 S HN 0.149 nan 8.310 nan 0.000 0.483 134 I N 1.271 121.958 120.570 0.195 0.000 2.828 134 I HA 0.833 5.003 4.170 0.001 0.000 0.302 134 I C -1.420 174.909 176.117 0.354 0.000 1.101 134 I CA -0.834 60.597 61.300 0.218 0.000 1.031 134 I CB 1.799 39.723 38.000 -0.125 0.000 1.231 134 I HN 0.802 nan 8.210 nan 0.000 0.427 135 A N 7.260 130.320 122.820 0.400 0.000 2.427 135 A HA 0.587 4.907 4.320 0.001 0.000 0.298 135 A C -1.433 176.314 177.584 0.271 0.000 1.036 135 A CA -0.470 51.736 52.037 0.282 0.000 0.701 135 A CB 1.329 20.413 19.000 0.139 0.000 1.250 135 A HN 0.716 nan 8.150 nan 0.000 0.412 136 I N 2.529 123.132 120.570 0.054 0.000 2.365 136 I HA 0.381 4.552 4.170 0.001 0.000 0.291 136 I C -0.683 175.424 176.117 -0.018 0.000 1.004 136 I CA -0.396 60.879 61.300 -0.041 0.000 1.311 136 I CB 0.548 38.261 38.000 -0.478 0.000 1.401 136 I HN 0.688 nan 8.210 nan 0.000 0.491 137 H N 7.386 126.529 119.070 0.123 0.000 2.791 137 H HA 0.311 4.867 4.556 0.001 0.000 0.272 137 H C -2.451 173.020 175.328 0.238 0.000 1.188 137 H CA -1.638 54.522 56.048 0.187 0.000 1.436 137 H CB 1.179 31.046 29.762 0.175 0.000 1.467 137 H HN 0.354 nan 8.280 nan 0.000 0.500 138 P HA -0.049 nan 4.420 nan 0.000 0.264 138 P C 0.715 178.176 177.300 0.268 0.000 1.193 138 P CA 0.209 63.481 63.100 0.288 0.000 0.763 138 P CB 1.221 33.046 31.700 0.208 0.000 0.810 139 Q N 0.780 120.738 119.800 0.262 0.000 2.481 139 Q HA 0.097 4.437 4.340 0.001 0.000 0.219 139 Q C 0.775 176.886 176.000 0.185 0.000 0.920 139 Q CA 1.299 57.222 55.803 0.200 0.000 0.915 139 Q CB -0.134 28.699 28.738 0.158 0.000 1.057 139 Q HN 0.570 nan 8.270 nan 0.000 0.581 140 T N -1.111 113.553 114.554 0.183 0.000 2.906 140 T HA 0.673 5.023 4.350 0.001 0.000 0.295 140 T C -0.693 174.114 174.700 0.178 0.000 1.061 140 T CA -0.785 61.368 62.100 0.087 0.000 1.000 140 T CB 1.822 70.693 68.868 0.005 0.000 1.103 140 T HN 0.181 nan 8.240 nan 0.000 0.486 141 Y N -0.721 119.582 120.300 0.005 0.000 2.670 141 Y HA 0.671 5.221 4.550 0.001 0.000 0.334 141 Y C -1.127 174.681 175.900 -0.153 0.000 1.185 141 Y CA -1.378 56.697 58.100 -0.042 0.000 1.053 141 Y CB 1.330 39.737 38.460 -0.088 0.000 1.298 141 Y HN 0.773 nan 8.280 nan 0.000 0.459 142 N N 1.911 120.491 118.700 -0.199 0.000 2.443 142 N HA 0.268 5.008 4.740 0.001 0.000 0.269 142 N C -0.635 174.668 175.510 -0.345 0.000 0.985 142 N CA 0.020 52.773 53.050 -0.495 0.000 0.921 142 N CB 0.684 38.412 38.487 -1.264 0.000 1.195 142 N HN 0.945 nan 8.380 nan 0.000 0.492 143 N N 1.580 120.200 118.700 -0.133 0.000 1.771 143 N HA -0.255 4.485 4.740 0.001 0.000 0.215 143 N C -0.626 174.978 175.510 0.157 0.000 0.901 143 N CA 1.819 54.852 53.050 -0.028 0.000 4.070 143 N CB -1.036 37.355 38.487 -0.160 0.000 0.698 143 N HN 0.899 nan 8.380 nan 0.000 0.274 144 H N -1.047 118.013 119.070 -0.017 0.000 3.068 144 H HA 0.583 5.139 4.556 0.001 0.000 0.342 144 H C -0.972 174.072 175.328 -0.472 0.000 1.284 144 H CA -0.601 55.249 56.048 -0.329 0.000 1.181 144 H CB 0.912 30.483 29.762 -0.318 0.000 1.898 144 H HN 0.032 nan 8.280 nan 0.000 0.540 145 I N 3.449 123.480 120.570 -0.898 0.000 2.372 145 I HA 0.189 4.360 4.170 0.001 0.000 0.298 145 I C -0.475 175.411 176.117 -0.385 0.000 1.137 145 I CA 0.649 61.600 61.300 -0.582 0.000 1.314 145 I CB -0.024 37.556 38.000 -0.700 0.000 1.444 145 I HN 0.336 nan 8.210 nan 0.000 0.541 146 S N 7.032 122.631 115.700 -0.167 0.000 2.575 146 S HA 0.785 5.255 4.470 0.001 0.000 0.278 146 S C -0.799 173.834 174.600 0.056 0.000 1.139 146 S CA -0.669 57.459 58.200 -0.120 0.000 0.954 146 S CB 2.103 65.272 63.200 -0.051 0.000 1.054 146 S HN 0.444 nan 8.310 nan 0.000 0.483 147 L N 0.365 121.659 121.223 0.118 0.000 2.518 147 L HA 0.804 5.144 4.340 0.001 0.000 0.257 147 L C -0.913 176.073 176.870 0.193 0.000 0.980 147 L CA -0.918 54.019 54.840 0.162 0.000 0.837 147 L CB 1.473 43.591 42.059 0.097 0.000 1.410 147 L HN 0.480 nan 8.230 nan 0.000 0.410 148 R N 1.010 121.641 120.500 0.217 0.000 2.828 148 R HA 0.869 5.209 4.340 0.001 0.000 0.264 148 R C -1.488 175.046 176.300 0.391 0.000 1.022 148 R CA -0.431 55.846 56.100 0.295 0.000 1.021 148 R CB 1.867 32.328 30.300 0.268 0.000 1.163 148 R HN 0.845 nan 8.270 nan 0.000 0.494 149 W N -0.199 121.129 121.300 0.047 0.000 2.926 149 W HA 0.589 5.249 4.660 0.001 0.000 0.361 149 W C -1.864 174.637 176.519 -0.030 0.000 1.195 149 W CA -0.900 56.450 57.345 0.008 0.000 1.177 149 W CB 0.545 29.980 29.460 -0.041 0.000 1.453 149 W HN 0.542 nan 8.180 nan 0.000 0.571 150 E N 0.787 120.917 120.200 -0.116 0.000 2.372 150 E HA 0.693 5.043 4.350 0.001 0.000 0.279 150 E C -2.143 174.093 176.600 -0.608 0.000 0.946 150 E CA -0.591 55.509 56.400 -0.499 0.000 0.769 150 E CB 1.920 31.380 29.700 -0.401 0.000 1.230 150 E HN 0.534 nan 8.360 nan 0.000 0.442 151 L N 3.640 124.408 121.223 -0.758 0.000 2.329 151 L HA 0.575 4.915 4.340 0.001 0.000 0.279 151 L C -0.929 175.652 176.870 -0.482 0.000 1.014 151 L CA -1.002 53.538 54.840 -0.500 0.000 0.814 151 L CB 1.141 42.905 42.059 -0.492 0.000 1.257 151 L HN 0.578 nan 8.230 nan 0.000 0.424 152 Y N 1.441 121.827 120.300 0.143 0.000 2.393 152 Y HA 0.742 5.292 4.550 0.001 0.000 0.341 152 Y C 0.215 176.256 175.900 0.234 0.000 0.988 152 Y CA -0.707 57.478 58.100 0.142 0.000 1.078 152 Y CB 2.074 40.569 38.460 0.058 0.000 1.203 152 Y HN 0.580 nan 8.280 nan 0.000 0.453 153 A N 2.982 125.943 122.820 0.234 0.000 2.454 153 A HA 0.718 5.038 4.320 0.001 0.000 0.302 153 A C -1.116 176.492 177.584 0.040 0.000 1.079 153 A CA -0.949 51.128 52.037 0.068 0.000 0.731 153 A CB 1.080 19.988 19.000 -0.154 0.000 1.299 153 A HN 0.804 nan 8.150 nan 0.000 0.413 154 L N 2.601 123.825 121.223 0.002 0.000 2.514 154 L HA 0.174 4.514 4.340 0.001 0.000 0.280 154 L C -1.514 175.318 176.870 -0.064 0.000 1.223 154 L CA -0.979 53.837 54.840 -0.040 0.000 0.864 154 L CB 0.130 42.126 42.059 -0.106 0.000 1.118 154 L HN 0.555 nan 8.230 nan 0.000 0.494 155 P HA 0.062 nan 4.420 nan 0.000 0.272 155 P C -0.544 176.687 177.300 -0.115 0.000 1.230 155 P CA -0.407 62.649 63.100 -0.073 0.000 0.788 155 P CB 0.732 32.396 31.700 -0.060 0.000 0.949 156 V N 3.068 122.914 119.914 -0.114 0.000 2.637 156 V HA 0.024 4.144 4.120 0.001 0.000 0.296 156 V C 1.242 177.208 176.094 -0.214 0.000 1.046 156 V CA -0.090 62.120 62.300 -0.149 0.000 1.066 156 V CB -0.205 31.551 31.823 -0.112 0.000 0.968 156 V HN 0.470 nan 8.190 nan 0.000 0.483 157 K N 3.049 123.240 120.400 -0.348 0.000 2.436 157 K HA 0.054 4.375 4.320 0.001 0.000 0.275 157 K C 1.551 177.860 176.600 -0.484 0.000 0.999 157 K CA 0.564 56.510 56.287 -0.568 0.000 0.980 157 K CB 0.754 32.528 32.500 -1.211 0.000 0.919 157 K HN 0.909 nan 8.250 nan 0.000 0.484 158 S N 1.552 117.055 115.700 -0.329 0.000 2.465 158 S HA -0.198 4.272 4.470 0.001 0.000 0.241 158 S C 1.551 176.179 174.600 0.046 0.000 1.000 158 S CA 1.158 59.301 58.200 -0.095 0.000 0.964 158 S CB -0.586 62.615 63.200 0.003 0.000 0.763 158 S HN 0.672 nan 8.310 nan 0.000 0.512 159 Y N 2.563 122.878 120.300 0.026 0.000 2.466 159 Y HA 0.490 5.040 4.550 0.001 0.000 0.272 159 Y C 0.802 176.493 175.900 -0.348 0.000 1.169 159 Y CA -0.975 56.993 58.100 -0.221 0.000 1.285 159 Y CB -1.206 37.021 38.460 -0.388 0.000 1.078 159 Y HN 0.325 nan 8.280 nan 0.000 0.523 160 S N 1.165 116.808 115.700 -0.095 0.000 2.603 160 S HA 0.242 4.713 4.470 0.001 0.000 0.268 160 S C 0.058 174.658 174.600 -0.001 0.000 1.317 160 S CA -0.194 57.991 58.200 -0.025 0.000 1.012 160 S CB -0.093 63.043 63.200 -0.106 0.000 0.926 160 S HN 0.626 nan 8.310 nan 0.000 0.539 161 N N 0.180 118.882 118.700 0.004 0.000 2.699 161 N HA -0.094 4.646 4.740 0.001 0.000 0.257 161 N C -2.728 172.813 175.510 0.052 0.000 1.077 161 N CA 0.638 53.701 53.050 0.023 0.000 0.702 161 N CB -1.409 37.095 38.487 0.028 0.000 0.886 161 N HN 0.677 nan 8.380 nan 0.000 0.549 162 P HA 0.260 nan 4.420 nan 0.000 0.276 162 P C -0.473 176.891 177.300 0.106 0.000 1.244 162 P CA -0.207 62.941 63.100 0.080 0.000 0.801 162 P CB 1.096 32.790 31.700 -0.009 0.000 1.006 163 S N -0.114 115.684 115.700 0.163 0.000 2.537 163 S HA 0.557 5.028 4.470 0.001 0.000 0.301 163 S C -0.362 174.383 174.600 0.241 0.000 1.092 163 S CA -0.595 57.723 58.200 0.198 0.000 1.048 163 S CB 1.241 64.609 63.200 0.279 0.000 1.053 163 S HN 0.251 nan 8.310 nan 0.000 0.501 164 V N 2.922 122.958 119.914 0.203 0.000 2.709 164 V HA 0.517 4.637 4.120 0.001 0.000 0.308 164 V C -0.845 175.337 176.094 0.147 0.000 1.062 164 V CA -0.718 61.690 62.300 0.179 0.000 0.901 164 V CB 1.935 33.811 31.823 0.088 0.000 1.003 164 V HN 0.864 nan 8.190 nan 0.000 0.425 165 Q N 2.565 122.480 119.800 0.191 0.000 2.359 165 Q HA 0.835 5.175 4.340 0.001 0.000 0.274 165 Q C -1.215 174.865 176.000 0.134 0.000 1.074 165 Q CA -0.823 55.038 55.803 0.095 0.000 0.810 165 Q CB 3.187 31.897 28.738 -0.047 0.000 1.342 165 Q HN 0.719 nan 8.270 nan 0.000 0.427 166 V N -2.298 117.602 119.914 -0.023 0.000 3.141 166 V HA 1.056 5.176 4.120 0.001 0.000 0.312 166 V C -0.202 175.543 176.094 -0.582 0.000 1.157 166 V CA -0.296 61.809 62.300 -0.324 0.000 1.041 166 V CB 1.803 33.523 31.823 -0.170 0.000 1.071 166 V HN 0.961 nan 8.190 nan 0.000 0.441 167 G N 1.089 109.323 108.800 -0.944 0.000 2.320 167 G HA2 0.570 4.530 3.960 0.001 0.000 0.296 167 G HA3 0.570 4.530 3.960 0.001 0.000 0.296 167 G C -1.636 173.100 174.900 -0.274 0.000 1.306 167 G CA -0.154 44.651 45.100 -0.492 0.000 0.836 167 G HN 1.422 nan 8.290 nan 0.000 0.517 168 E N -1.833 118.401 120.200 0.056 0.000 2.277 168 E HA 0.770 5.121 4.350 0.001 0.000 0.266 168 E C -1.427 175.347 176.600 0.291 0.000 0.901 168 E CA -1.258 55.251 56.400 0.183 0.000 0.782 168 E CB 2.990 32.758 29.700 0.114 0.000 1.228 168 E HN 1.222 nan 8.360 nan 0.000 0.424 169 V N 0.986 121.113 119.914 0.355 0.000 2.851 169 V HA 0.601 4.721 4.120 0.001 0.000 0.307 169 V C -1.598 174.769 176.094 0.454 0.000 1.129 169 V CA -0.217 62.298 62.300 0.359 0.000 0.932 169 V CB 2.210 34.236 31.823 0.338 0.000 1.024 169 V HN 0.852 nan 8.190 nan 0.000 0.426 170 S N 5.158 121.027 115.700 0.281 0.000 2.634 170 S HA 0.602 5.073 4.470 0.001 0.000 0.296 170 S C 0.916 175.332 174.600 -0.306 0.000 1.104 170 S CA -0.616 57.617 58.200 0.056 0.000 0.920 170 S CB 1.903 65.093 63.200 -0.016 0.000 1.111 170 S HN 0.720 nan 8.310 nan 0.000 0.493 171 I N 1.365 121.470 120.570 -0.776 0.000 2.163 171 I HA -0.075 4.096 4.170 0.001 0.000 0.243 171 I C 2.067 178.006 176.117 -0.296 0.000 1.085 171 I CA 1.500 62.391 61.300 -0.682 0.000 1.347 171 I CB -0.644 36.976 38.000 -0.634 0.000 1.044 171 I HN 0.997 nan 8.210 nan 0.000 0.408 172 G N 1.134 109.802 108.800 -0.219 0.000 2.179 172 G HA2 -0.282 3.678 3.960 0.001 0.000 0.260 172 G HA3 -0.282 3.678 3.960 0.001 0.000 0.260 172 G C -0.052 174.768 174.900 -0.134 0.000 0.977 172 G CA 0.660 45.682 45.100 -0.130 0.000 0.641 172 G HN 0.618 nan 8.290 nan 0.000 0.533 173 D N -3.208 117.081 120.400 -0.185 0.000 2.851 173 D HA 0.441 5.082 4.640 0.001 0.000 0.339 173 D C 0.460 176.603 176.300 -0.262 0.000 1.347 173 D CA -0.935 52.948 54.000 -0.195 0.000 0.888 173 D CB -0.172 40.548 40.800 -0.133 0.000 1.431 173 D HN -0.106 nan 8.370 nan 0.000 0.509 174 R N 0.113 120.464 120.500 -0.249 0.000 2.555 174 R HA 0.312 4.653 4.340 0.001 0.000 0.272 174 R C 0.903 177.110 176.300 -0.156 0.000 1.089 174 R CA -0.088 55.851 56.100 -0.268 0.000 1.126 174 R CB -0.588 29.546 30.300 -0.277 0.000 1.250 174 R HN 0.420 nan 8.270 nan 0.000 0.551 175 S N 0.981 116.604 115.700 -0.128 0.000 2.380 175 S HA -0.104 4.367 4.470 0.001 0.000 0.229 175 S C 1.592 176.167 174.600 -0.042 0.000 1.043 175 S CA 1.132 59.288 58.200 -0.073 0.000 1.038 175 S CB 0.001 63.163 63.200 -0.063 0.000 0.872 175 S HN 0.356 nan 8.310 nan 0.000 0.456 176 L N 1.084 122.280 121.223 -0.044 0.000 2.818 176 L HA 0.299 4.639 4.340 0.001 0.000 0.243 176 L C 1.154 178.028 176.870 0.007 0.000 1.185 176 L CA -0.087 54.759 54.840 0.010 0.000 0.988 176 L CB -0.271 41.821 42.059 0.055 0.000 1.292 176 L HN 0.143 nan 8.230 nan 0.000 0.519 177 N N 0.364 119.043 118.700 -0.034 0.000 2.383 177 N HA -0.017 4.723 4.740 0.001 0.000 0.192 177 N C 0.073 175.580 175.510 -0.006 0.000 1.141 177 N CA 0.098 53.137 53.050 -0.019 0.000 0.851 177 N CB 0.447 38.884 38.487 -0.082 0.000 0.976 177 N HN 0.379 nan 8.380 nan 0.000 0.465 178 S N -3.128 112.570 115.700 -0.002 0.000 2.661 178 S HA 0.783 5.254 4.470 0.001 0.000 0.268 178 S C 0.001 174.609 174.600 0.013 0.000 1.162 178 S CA -0.398 57.802 58.200 -0.000 0.000 0.817 178 S CB 1.202 64.396 63.200 -0.011 0.000 1.141 178 S HN 0.412 nan 8.310 nan 0.000 0.477 179 G N -0.360 108.448 108.800 0.013 0.000 2.728 179 G HA2 0.307 4.267 3.960 0.001 0.000 0.294 179 G HA3 0.307 4.267 3.960 0.001 0.000 0.294 179 G C -0.325 174.595 174.900 0.033 0.000 1.342 179 G CA -0.008 45.106 45.100 0.023 0.000 0.866 179 G HN 1.755 nan 8.290 nan 0.000 0.534 180 T N -1.010 113.570 114.554 0.042 0.000 2.883 180 T HA 0.875 5.225 4.350 0.001 0.000 0.296 180 T C 0.813 175.557 174.700 0.074 0.000 1.117 180 T CA 1.699 63.830 62.100 0.052 0.000 1.006 180 T CB 1.091 69.983 68.868 0.040 0.000 1.191 180 T HN 2.926 nan 8.240 nan 0.000 0.508 181 G N 1.540 110.397 108.800 0.095 0.000 2.741 181 G HA2 -0.139 3.821 3.960 0.001 0.000 0.222 181 G HA3 -0.139 3.821 3.960 0.001 0.000 0.222 181 G C 0.058 175.065 174.900 0.179 0.000 1.364 181 G CA -0.050 45.125 45.100 0.125 0.000 0.866 181 G HN 1.413 nan 8.290 nan 0.000 0.555 182 S N 0.107 115.911 115.700 0.174 0.000 2.506 182 S HA 0.470 4.940 4.470 0.001 0.000 0.291 182 S C 0.698 175.384 174.600 0.142 0.000 1.230 182 S CA 0.540 58.850 58.200 0.183 0.000 1.107 182 S CB -0.199 63.049 63.200 0.081 0.000 0.942 182 S HN 0.662 nan 8.310 nan 0.000 0.502 183 R N 2.580 123.190 120.500 0.182 0.000 2.599 183 R HA 0.577 4.918 4.340 0.001 0.000 0.295 183 R C -0.551 175.842 176.300 0.155 0.000 0.963 183 R CA -0.623 55.562 56.100 0.141 0.000 0.883 183 R CB 2.112 32.489 30.300 0.128 0.000 1.171 183 R HN 0.702 nan 8.270 nan 0.000 0.450 184 T N -0.245 114.377 114.554 0.114 0.000 2.893 184 T HA 0.676 5.026 4.350 0.001 0.000 0.293 184 T C -0.852 173.909 174.700 0.101 0.000 1.027 184 T CA -0.769 61.401 62.100 0.118 0.000 0.988 184 T CB 1.512 70.426 68.868 0.077 0.000 1.043 184 T HN 0.336 nan 8.240 nan 0.000 0.461 185 I N 2.402 123.053 120.570 0.134 0.000 2.569 185 I HA 0.641 4.811 4.170 0.001 0.000 0.290 185 I C -1.311 174.886 176.117 0.134 0.000 1.088 185 I CA -1.034 60.326 61.300 0.101 0.000 1.047 185 I CB 2.182 40.220 38.000 0.062 0.000 1.237 185 I HN 0.702 nan 8.210 nan 0.000 0.421 186 V N 7.436 127.360 119.914 0.017 0.000 2.435 186 V HA 0.634 4.754 4.120 0.001 0.000 0.290 186 V C -0.087 175.882 176.094 -0.208 0.000 1.030 186 V CA -0.761 61.471 62.300 -0.114 0.000 0.881 186 V CB 1.448 33.132 31.823 -0.232 0.000 0.983 186 V HN 0.518 nan 8.190 nan 0.000 0.445 187 R N 3.262 123.660 120.500 -0.170 0.000 2.343 187 R HA 0.431 4.772 4.340 0.001 0.000 0.320 187 R C -0.529 175.536 176.300 -0.392 0.000 0.956 187 R CA -0.563 55.429 56.100 -0.180 0.000 0.836 187 R CB 1.184 31.543 30.300 0.098 0.000 1.151 187 R HN 0.739 nan 8.270 nan 0.000 0.450 188 H N 1.980 120.963 119.070 -0.145 0.000 2.620 188 H HA 0.229 4.785 4.556 0.001 0.000 0.313 188 H C -0.014 175.126 175.328 -0.313 0.000 1.075 188 H CA -0.380 55.523 56.048 -0.241 0.000 1.397 188 H CB 1.400 31.067 29.762 -0.158 0.000 1.446 188 H HN 0.103 nan 8.280 nan 0.000 0.493 189 V N 4.346 123.979 119.914 -0.468 0.000 2.398 189 V HA 0.155 4.275 4.120 0.001 0.000 0.286 189 V C 0.413 176.267 176.094 -0.400 0.000 1.026 189 V CA -0.813 61.204 62.300 -0.472 0.000 0.868 189 V CB 1.820 33.119 31.823 -0.873 0.000 0.982 189 V HN 0.618 nan 8.190 nan 0.000 0.443 190 K N 4.164 124.449 120.400 -0.192 0.000 2.240 190 K HA 0.476 4.797 4.320 0.001 0.000 0.271 190 K C -0.925 175.667 176.600 -0.014 0.000 1.018 190 K CA -0.642 55.551 56.287 -0.157 0.000 0.874 190 K CB 0.656 33.123 32.500 -0.056 0.000 1.098 190 K HN 0.418 nan 8.250 nan 0.000 0.458 191 F N 5.415 125.438 119.950 0.121 0.000 2.578 191 F HA 0.103 4.630 4.527 0.001 0.000 0.376 191 F C -1.177 174.650 175.800 0.044 0.000 1.085 191 F CA -1.850 56.226 58.000 0.126 0.000 1.260 191 F CB 0.165 39.204 39.000 0.065 0.000 1.095 191 F HN 0.578 nan 8.300 nan 0.000 0.573 192 P HA -0.172 nan 4.420 nan 0.000 0.218 192 P C -0.165 177.166 177.300 0.053 0.000 1.152 192 P CA 1.382 64.549 63.100 0.112 0.000 0.857 192 P CB 0.150 31.900 31.700 0.082 0.000 0.787 193 V N -1.639 118.278 119.914 0.005 0.000 2.925 193 V HA 0.215 4.336 4.120 0.001 0.000 0.311 193 V C -0.066 175.974 176.094 -0.091 0.000 1.104 193 V CA -1.218 61.048 62.300 -0.057 0.000 0.954 193 V CB 2.484 34.234 31.823 -0.122 0.000 1.022 193 V HN -0.157 nan 8.190 nan 0.000 0.427 194 E N 1.778 121.962 120.200 -0.028 0.000 2.360 194 E HA 0.309 4.659 4.350 0.001 0.000 0.269 194 E C -1.075 175.508 176.600 -0.028 0.000 1.022 194 E CA -0.291 56.130 56.400 0.034 0.000 0.887 194 E CB 0.565 30.309 29.700 0.074 0.000 0.990 194 E HN 0.430 nan 8.360 nan 0.000 0.426 195 F N 3.089 123.106 119.950 0.112 0.000 2.403 195 F HA 0.001 4.529 4.527 0.000 0.000 0.320 195 F C 1.149 176.974 175.800 0.042 0.000 1.176 195 F CA -0.429 57.595 58.000 0.040 0.000 1.206 195 F CB 0.391 39.396 39.000 0.009 0.000 1.235 195 F HN 0.505 nan 8.300 nan 0.000 0.565 196 L N 0.106 121.489 121.223 0.266 0.000 2.130 196 L HA 0.065 4.405 4.340 0.001 0.000 0.200 196 L C 1.137 178.071 176.870 0.108 0.000 1.075 196 L CA 1.186 56.112 54.840 0.144 0.000 0.768 196 L CB -0.894 41.229 42.059 0.106 0.000 0.933 196 L HN 0.572 nan 8.230 nan 0.000 0.451 197 S N -1.414 114.335 115.700 0.080 0.000 2.722 197 S HA 0.450 4.921 4.470 0.001 0.000 0.292 197 S C -0.337 174.237 174.600 -0.044 0.000 1.135 197 S CA -0.712 57.486 58.200 -0.002 0.000 1.003 197 S CB 1.443 64.607 63.200 -0.060 0.000 1.067 197 S HN -0.106 nan 8.310 nan 0.000 0.546 198 V N 4.750 124.613 119.914 -0.084 0.000 2.470 198 V HA 0.323 4.443 4.120 0.001 0.000 0.276 198 V C -1.627 174.313 176.094 -0.256 0.000 1.040 198 V CA -1.283 60.958 62.300 -0.098 0.000 1.008 198 V CB 0.341 32.124 31.823 -0.066 0.000 0.990 198 V HN 0.798 nan 8.190 nan 0.000 0.477 199 P HA 0.268 nan 4.420 nan 0.000 0.273 199 P C -0.376 176.720 177.300 -0.340 0.000 1.250 199 P CA -0.323 62.441 63.100 -0.560 0.000 0.793 199 P CB 1.441 32.617 31.700 -0.874 0.000 1.011 200 I N 0.350 120.732 120.570 -0.312 0.000 2.437 200 I HA 0.294 4.464 4.170 0.001 0.000 0.298 200 I C -0.891 175.113 176.117 -0.190 0.000 0.984 200 I CA -1.033 60.141 61.300 -0.209 0.000 1.214 200 I CB 1.499 39.408 38.000 -0.150 0.000 1.365 200 I HN -0.035 nan 8.210 nan 0.000 0.469 201 V N 6.304 126.096 119.914 -0.203 0.000 2.487 201 V HA 0.361 4.482 4.120 0.001 0.000 0.298 201 V C -0.153 175.856 176.094 -0.141 0.000 1.028 201 V CA -0.480 61.676 62.300 -0.240 0.000 0.860 201 V CB 1.652 33.136 31.823 -0.565 0.000 0.991 201 V HN 0.769 nan 8.190 nan 0.000 0.427 202 S N 6.278 121.954 115.700 -0.042 0.000 2.525 202 S HA 0.833 5.303 4.470 0.001 0.000 0.290 202 S C -0.600 174.049 174.600 0.080 0.000 1.152 202 S CA -0.593 57.615 58.200 0.013 0.000 1.072 202 S CB 0.986 64.209 63.200 0.038 0.000 1.027 202 S HN 0.728 nan 8.310 nan 0.000 0.500 203 I N 0.756 121.382 120.570 0.093 0.000 2.785 203 I HA 0.963 5.134 4.170 0.001 0.000 0.302 203 I C -0.144 176.164 176.117 0.317 0.000 1.069 203 I CA -1.149 60.268 61.300 0.196 0.000 1.045 203 I CB 2.077 40.085 38.000 0.013 0.000 1.236 203 I HN 0.755 nan 8.210 nan 0.000 0.429 204 G N 2.881 111.967 108.800 0.476 0.000 2.719 204 G HA2 0.465 4.426 3.960 0.001 0.000 0.298 204 G HA3 0.465 4.426 3.960 0.001 0.000 0.298 204 G C -1.479 173.609 174.900 0.314 0.000 1.433 204 G CA -0.544 44.792 45.100 0.393 0.000 1.034 204 G HN 0.882 nan 8.290 nan 0.000 0.517 205 C N 2.442 121.793 119.300 0.085 0.000 2.593 205 C HA 0.555 5.015 4.460 0.001 0.000 0.409 205 C C 1.438 176.313 174.990 -0.192 0.000 1.304 205 C CA -0.294 58.466 59.018 -0.430 0.000 2.007 205 C CB -0.143 27.323 27.740 -0.456 0.000 2.614 205 C HN 0.857 nan 8.230 nan 0.000 0.585 206 K N 3.331 123.588 120.400 -0.239 0.000 2.477 206 K HA 0.288 4.609 4.320 0.001 0.000 0.208 206 K C -0.063 176.449 176.600 -0.147 0.000 1.117 206 K CA -0.230 55.984 56.287 -0.121 0.000 1.039 206 K CB 0.314 32.786 32.500 -0.047 0.000 0.937 206 K HN 0.561 nan 8.250 nan 0.000 0.570 207 K N 1.320 121.570 120.400 -0.250 0.000 2.553 207 K HA 0.285 4.606 4.320 0.001 0.000 0.250 207 K C -1.909 174.488 176.600 -0.339 0.000 0.953 207 K CA -0.678 55.476 56.287 -0.222 0.000 0.800 207 K CB 2.561 34.969 32.500 -0.153 0.000 1.243 207 K HN -0.036 nan 8.250 nan 0.000 0.435 208 V N 3.476 123.226 119.914 -0.274 0.000 2.407 208 V HA 0.273 4.394 4.120 0.001 0.000 0.291 208 V C -1.152 174.840 176.094 -0.170 0.000 1.018 208 V CA -0.636 61.468 62.300 -0.326 0.000 0.842 208 V CB 1.561 33.206 31.823 -0.298 0.000 0.996 208 V HN 0.760 nan 8.190 nan 0.000 0.426 209 D N 4.414 124.734 120.400 -0.132 0.000 2.420 209 D HA 0.732 5.372 4.640 0.001 0.000 0.255 209 D C -0.472 175.839 176.300 0.018 0.000 1.185 209 D CA 0.055 54.025 54.000 -0.050 0.000 0.904 209 D CB 1.527 42.319 40.800 -0.013 0.000 1.102 209 D HN 0.766 nan 8.370 nan 0.000 0.534 210 A N 3.151 125.982 122.820 0.018 0.000 2.594 210 A HA 0.532 4.852 4.320 0.001 0.000 0.295 210 A C -1.548 176.091 177.584 0.091 0.000 1.071 210 A CA -0.768 51.318 52.037 0.082 0.000 0.685 210 A CB 1.146 20.197 19.000 0.084 0.000 1.285 210 A HN 0.601 nan 8.150 nan 0.000 0.405 211 H N 0.660 119.752 119.070 0.036 0.000 2.473 211 H HA 0.567 5.123 4.556 0.000 0.000 0.327 211 H C 0.934 176.269 175.328 0.011 0.000 1.105 211 H CA 0.879 56.939 56.048 0.019 0.000 1.280 211 H CB 1.219 30.993 29.762 0.021 0.000 1.450 211 H HN 0.848 nan 8.280 nan 0.000 0.492 212 T N 1.163 115.648 114.554 -0.114 0.000 2.802 212 T HA 0.045 4.396 4.350 0.001 0.000 0.305 212 T C 0.081 174.837 174.700 0.093 0.000 1.053 212 T CA -0.785 61.297 62.100 -0.030 0.000 1.058 212 T CB 0.816 69.630 68.868 -0.089 0.000 0.988 212 T HN 0.607 nan 8.240 nan 0.000 0.539 213 D N 0.409 120.827 120.400 0.030 0.000 2.461 213 D HA 0.200 4.840 4.640 0.001 0.000 0.240 213 D C -0.260 176.047 176.300 0.012 0.000 1.094 213 D CA -0.611 53.410 54.000 0.036 0.000 0.868 213 D CB -0.786 40.009 40.800 -0.008 0.000 1.062 213 D HN 0.726 nan 8.370 nan 0.000 0.530 214 N N 3.259 121.977 118.700 0.029 0.000 2.707 214 N HA -0.243 4.497 4.740 0.001 0.000 0.253 214 N C 0.925 176.433 175.510 -0.003 0.000 0.998 214 N CA 0.545 53.603 53.050 0.014 0.000 0.751 214 N CB -0.733 37.760 38.487 0.011 0.000 0.920 214 N HN 0.769 nan 8.380 nan 0.000 0.539 215 G N -1.166 107.626 108.800 -0.013 0.000 2.199 215 G HA2 -0.381 3.580 3.960 0.001 0.000 0.254 215 G HA3 -0.381 3.580 3.960 0.001 0.000 0.254 215 G C -0.034 174.843 174.900 -0.038 0.000 0.982 215 G CA 0.562 45.645 45.100 -0.028 0.000 0.632 215 G HN 0.542 nan 8.290 nan 0.000 0.529 216 Q N 0.020 119.793 119.800 -0.045 0.000 2.257 216 Q HA 0.764 5.104 4.340 0.001 0.000 0.255 216 Q C 0.025 175.967 176.000 -0.096 0.000 0.920 216 Q CA -0.610 55.149 55.803 -0.073 0.000 0.927 216 Q CB 0.999 29.684 28.738 -0.088 0.000 1.229 216 Q HN 0.381 nan 8.270 nan 0.000 0.433 217 M N 3.742 123.280 119.600 -0.105 0.000 2.180 217 M HA 0.471 4.951 4.480 0.001 0.000 0.350 217 M C -1.456 174.697 176.300 -0.246 0.000 1.125 217 M CA 0.186 55.426 55.300 -0.100 0.000 1.031 217 M CB 0.960 33.549 32.600 -0.019 0.000 1.623 217 M HN 0.578 nan 8.290 nan 0.000 0.451 218 R N 6.148 126.447 120.500 -0.335 0.000 2.500 218 R HA 0.629 4.970 4.340 0.001 0.000 0.299 218 R C -1.731 174.370 176.300 -0.333 0.000 1.038 218 R CA -0.555 55.095 56.100 -0.749 0.000 0.903 218 R CB 1.341 30.645 30.300 -1.659 0.000 1.177 218 R HN 0.903 nan 8.270 nan 0.000 0.455 219 W N 1.764 122.998 121.300 -0.109 0.000 3.296 219 W HA 0.650 5.311 4.660 0.000 0.000 0.314 219 W C -1.639 175.116 176.519 0.393 0.000 1.238 219 W CA -0.790 56.672 57.345 0.196 0.000 1.193 219 W CB 1.505 31.062 29.460 0.162 0.000 1.383 219 W HN 0.551 nan 8.180 nan 0.000 0.545 220 E N 1.012 121.696 120.200 0.806 0.000 2.366 220 E HA 0.584 4.935 4.350 0.001 0.000 0.278 220 E C -1.130 175.787 176.600 0.528 0.000 0.923 220 E CA -0.643 56.108 56.400 0.584 0.000 0.761 220 E CB 2.479 32.377 29.700 0.330 0.000 1.231 220 E HN 0.779 nan 8.360 nan 0.000 0.443 221 G N 2.596 111.608 108.800 0.355 0.000 2.495 221 G HA2 0.595 4.555 3.960 0.001 0.000 0.318 221 G HA3 0.595 4.555 3.960 0.001 0.000 0.318 221 G C -1.280 173.470 174.900 -0.250 0.000 1.257 221 G CA -0.446 44.526 45.100 -0.212 0.000 0.962 221 G HN 0.318 nan 8.290 nan 0.000 0.483 222 K N 0.459 120.688 120.400 -0.286 0.000 2.464 222 K HA 0.533 4.853 4.320 0.001 0.000 0.253 222 K C -0.658 175.839 176.600 -0.171 0.000 0.933 222 K CA -0.623 55.557 56.287 -0.179 0.000 0.801 222 K CB 2.206 34.643 32.500 -0.104 0.000 1.271 222 K HN 0.598 nan 8.250 nan 0.000 0.430 223 S N 1.986 117.624 115.700 -0.104 0.000 2.489 223 S HA 0.532 5.002 4.470 0.001 0.000 0.291 223 S C -0.728 173.874 174.600 0.004 0.000 1.151 223 S CA -0.941 57.269 58.200 0.015 0.000 1.082 223 S CB 1.750 64.903 63.200 -0.077 0.000 1.019 223 S HN 0.553 nan 8.310 nan 0.000 0.492 224 E N 0.642 120.884 120.200 0.070 0.000 2.407 224 E HA 0.371 4.721 4.350 0.001 0.000 0.279 224 E C -1.087 175.546 176.600 0.054 0.000 1.012 224 E CA -1.124 55.289 56.400 0.022 0.000 0.800 224 E CB 1.123 30.817 29.700 -0.011 0.000 1.276 224 E HN 0.563 nan 8.360 nan 0.000 0.452 225 N N 0.651 119.368 118.700 0.028 0.000 2.754 225 N HA -0.180 4.560 4.740 0.001 0.000 0.248 225 N C -0.658 174.891 175.510 0.065 0.000 1.093 225 N CA 0.807 53.877 53.050 0.034 0.000 0.699 225 N CB -1.443 37.062 38.487 0.029 0.000 1.016 225 N HN 0.484 nan 8.380 nan 0.000 0.552 226 I N 0.820 121.429 120.570 0.066 0.000 2.598 226 I HA 0.038 4.208 4.170 0.001 0.000 0.284 226 I C 1.513 177.675 176.117 0.076 0.000 1.140 226 I CA 0.396 61.750 61.300 0.091 0.000 1.420 226 I CB 0.609 38.615 38.000 0.011 0.000 1.387 226 I HN 0.233 nan 8.210 nan 0.000 0.553 227 T N -0.180 114.445 114.554 0.117 0.000 2.724 227 T HA 0.243 4.593 4.350 0.001 0.000 0.274 227 T C 1.093 175.937 174.700 0.240 0.000 0.984 227 T CA 0.021 62.192 62.100 0.118 0.000 1.024 227 T CB 1.296 70.211 68.868 0.078 0.000 1.320 227 T HN 0.629 nan 8.240 nan 0.000 0.555 228 T N -1.542 113.148 114.554 0.226 0.000 2.962 228 T HA 0.052 4.402 4.350 0.001 0.000 0.270 228 T C 1.404 176.407 174.700 0.503 0.000 1.088 228 T CA 0.763 63.081 62.100 0.363 0.000 1.127 228 T CB -0.426 68.588 68.868 0.243 0.000 0.883 228 T HN 0.649 nan 8.240 nan 0.000 0.493 229 K N 0.481 121.054 120.400 0.289 0.000 2.334 229 K HA 0.473 4.793 4.320 0.001 0.000 0.195 229 K C 1.153 177.694 176.600 -0.099 0.000 1.045 229 K CA 0.313 56.706 56.287 0.178 0.000 1.004 229 K CB 0.660 33.197 32.500 0.063 0.000 0.837 229 K HN 0.526 nan 8.250 nan 0.000 0.510 230 G N 0.654 109.241 108.800 -0.355 0.000 2.336 230 G HA2 0.347 4.307 3.960 0.001 0.000 0.286 230 G HA3 0.347 4.307 3.960 0.001 0.000 0.286 230 G C -1.788 172.938 174.900 -0.290 0.000 1.269 230 G CA -0.839 43.700 45.100 -0.936 0.000 0.873 230 G HN 0.135 nan 8.290 nan 0.000 0.494 231 F N -1.871 117.789 119.950 -0.483 0.000 2.817 231 F HA 0.735 5.262 4.527 0.000 0.000 0.317 231 F C -1.987 173.696 175.800 -0.194 0.000 1.168 231 F CA -1.308 56.542 58.000 -0.251 0.000 0.911 231 F CB 1.335 40.211 39.000 -0.206 0.000 1.337 231 F HN 0.341 nan 8.300 nan 0.000 0.464 232 D N 2.776 123.074 120.400 -0.171 0.000 2.303 232 D HA 0.286 4.926 4.640 0.001 0.000 0.236 232 D C -1.079 175.081 176.300 -0.233 0.000 1.068 232 D CA -0.129 53.692 54.000 -0.300 0.000 0.830 232 D CB 2.376 43.080 40.800 -0.160 0.000 1.109 232 D HN 0.429 nan 8.370 nan 0.000 0.496 233 L N 3.140 124.114 121.223 -0.415 0.000 2.295 233 L HA 0.237 4.577 4.340 0.001 0.000 0.288 233 L C -0.280 176.384 176.870 -0.343 0.000 1.079 233 L CA 0.016 54.651 54.840 -0.342 0.000 0.830 233 L CB -0.023 41.791 42.059 -0.409 0.000 1.200 233 L HN 0.183 nan 8.230 nan 0.000 0.438 234 T N 6.502 120.891 114.554 -0.275 0.000 2.727 234 T HA 0.361 4.711 4.350 0.001 0.000 0.298 234 T C -0.102 174.506 174.700 -0.154 0.000 0.942 234 T CA -0.021 61.994 62.100 -0.141 0.000 0.997 234 T CB -0.189 68.634 68.868 -0.075 0.000 0.917 234 T HN 0.215 nan 8.240 nan 0.000 0.487 235 F N 3.448 123.425 119.950 0.043 0.000 2.420 235 F HA 0.522 5.049 4.527 0.000 0.000 0.352 235 F C 0.552 176.450 175.800 0.163 0.000 1.108 235 F CA -0.868 57.218 58.000 0.143 0.000 1.162 235 F CB 0.563 39.652 39.000 0.147 0.000 1.118 235 F HN 0.350 nan 8.300 nan 0.000 0.510 236 I N 2.243 123.056 120.570 0.405 0.000 2.545 236 I HA 0.491 4.661 4.170 0.001 0.000 0.292 236 I C -0.103 176.328 176.117 0.523 0.000 1.040 236 I CA -0.414 61.107 61.300 0.368 0.000 1.068 236 I CB 2.438 40.590 38.000 0.254 0.000 1.251 236 I HN 0.517 nan 8.210 nan 0.000 0.424 237 T N 3.953 118.802 114.554 0.492 0.000 2.838 237 T HA 0.752 5.102 4.350 0.001 0.000 0.292 237 T C -1.863 173.221 174.700 0.640 0.000 1.113 237 T CA -0.459 61.954 62.100 0.522 0.000 1.008 237 T CB 1.529 70.549 68.868 0.255 0.000 1.259 237 T HN 0.760 nan 8.240 nan 0.000 0.520 238 W N -0.306 121.050 121.300 0.093 0.000 2.894 238 W HA 0.627 5.287 4.660 0.001 0.000 0.424 238 W C 0.538 177.093 176.519 0.060 0.000 1.072 238 W CA -0.400 56.984 57.345 0.065 0.000 1.194 238 W CB -0.272 29.218 29.460 0.050 0.000 1.471 238 W HN 1.178 nan 8.180 nan 0.000 0.608 239 G N 1.665 110.569 108.800 0.173 0.000 2.627 239 G HA2 -0.387 3.574 3.960 0.001 0.000 0.312 239 G HA3 -0.387 3.574 3.960 0.001 0.000 0.312 239 G C 0.320 175.247 174.900 0.044 0.000 1.299 239 G CA 1.149 46.282 45.100 0.054 0.000 0.989 239 G HN 0.876 nan 8.290 nan 0.000 0.547 240 N N 1.809 120.514 118.700 0.008 0.000 2.230 240 N HA 0.079 4.819 4.740 0.001 0.000 0.202 240 N C 0.383 175.902 175.510 0.015 0.000 1.119 240 N CA 0.188 53.250 53.050 0.019 0.000 0.851 240 N CB -0.157 38.340 38.487 0.018 0.000 0.990 240 N HN 0.542 nan 8.380 nan 0.000 0.497 241 N N 1.089 119.783 118.700 -0.009 0.000 2.356 241 N HA 0.098 4.838 4.740 0.001 0.000 0.252 241 N C -0.093 175.447 175.510 0.050 0.000 1.241 241 N CA 0.371 53.430 53.050 0.015 0.000 0.861 241 N CB 0.575 39.036 38.487 -0.043 0.000 1.075 241 N HN 0.126 nan 8.380 nan 0.000 0.461 242 A N 2.150 125.018 122.820 0.078 0.000 2.273 242 A HA 0.408 4.728 4.320 0.001 0.000 0.320 242 A C -0.522 177.131 177.584 0.114 0.000 1.358 242 A CA -0.694 51.388 52.037 0.075 0.000 0.910 242 A CB 0.368 19.392 19.000 0.039 0.000 1.159 242 A HN 0.466 nan 8.150 nan 0.000 0.526 243 V N 3.881 123.852 119.914 0.096 0.000 2.368 243 V HA 0.059 4.180 4.120 0.001 0.000 0.266 243 V C 0.843 176.980 176.094 0.072 0.000 1.045 243 V CA 0.104 62.461 62.300 0.095 0.000 0.899 243 V CB 0.316 32.197 31.823 0.098 0.000 1.006 243 V HN 0.988 nan 8.190 nan 0.000 0.470 244 Y N 3.141 123.426 120.300 -0.026 0.000 2.243 244 Y HA 0.077 4.627 4.550 0.000 0.000 0.293 244 Y C 0.934 176.783 175.900 -0.086 0.000 1.124 244 Y CA 1.383 59.456 58.100 -0.045 0.000 1.159 244 Y CB 0.620 39.061 38.460 -0.031 0.000 1.008 244 Y HN 0.689 nan 8.280 nan 0.000 0.527 245 D N -1.046 119.396 120.400 0.069 0.000 2.706 245 D HA 0.414 5.055 4.640 0.001 0.000 0.227 245 D C -1.904 174.314 176.300 -0.137 0.000 1.233 245 D CA -0.371 53.589 54.000 -0.066 0.000 0.768 245 D CB 1.174 41.981 40.800 0.010 0.000 1.490 245 D HN 0.028 nan 8.370 nan 0.000 0.458 246 L N 0.987 122.083 121.223 -0.212 0.000 2.434 246 L HA 0.699 5.039 4.340 0.001 0.000 0.260 246 L C -0.682 176.133 176.870 -0.091 0.000 0.983 246 L CA -0.636 54.074 54.840 -0.216 0.000 0.820 246 L CB 2.697 44.702 42.059 -0.091 0.000 1.361 246 L HN 0.297 nan 8.230 nan 0.000 0.410 247 T N 1.221 115.681 114.554 -0.156 0.000 2.921 247 T HA 0.669 5.019 4.350 0.001 0.000 0.297 247 T C -1.078 173.536 174.700 -0.145 0.000 1.013 247 T CA -0.447 61.659 62.100 0.010 0.000 0.990 247 T CB 1.277 70.129 68.868 -0.028 0.000 1.023 247 T HN 0.129 nan 8.240 nan 0.000 0.447 248 F N 1.105 121.184 119.950 0.215 0.000 2.532 248 F HA 0.483 5.010 4.527 0.000 0.000 0.321 248 F C 0.363 176.275 175.800 0.186 0.000 1.089 248 F CA -0.999 57.107 58.000 0.177 0.000 0.926 248 F CB 1.583 40.688 39.000 0.175 0.000 1.168 248 F HN 0.370 nan 8.300 nan 0.000 0.459 249 D N 1.186 121.781 120.400 0.324 0.000 2.264 249 D HA 0.240 4.880 4.640 0.001 0.000 0.249 249 D C -0.926 175.569 176.300 0.325 0.000 1.070 249 D CA 0.165 54.304 54.000 0.231 0.000 0.912 249 D CB 1.122 41.992 40.800 0.117 0.000 1.193 249 D HN 0.404 nan 8.370 nan 0.000 0.427 250 Y N -1.070 119.365 120.300 0.225 0.000 2.562 250 Y HA 0.722 5.272 4.550 0.000 0.000 0.343 250 Y C -1.271 174.712 175.900 0.139 0.000 1.025 250 Y CA -1.218 56.997 58.100 0.191 0.000 1.082 250 Y CB 1.047 39.671 38.460 0.273 0.000 1.264 250 Y HN 0.038 nan 8.280 nan 0.000 0.478 251 V N 2.801 122.894 119.914 0.299 0.000 2.482 251 V HA 0.778 4.898 4.120 0.001 0.000 0.295 251 V C -0.467 175.753 176.094 0.210 0.000 1.026 251 V CA -0.672 61.737 62.300 0.182 0.000 0.856 251 V CB 0.934 32.809 31.823 0.087 0.000 1.001 251 V HN 1.114 nan 8.190 nan 0.000 0.424 252 A N 4.907 127.876 122.820 0.247 0.000 2.304 252 A HA 0.895 5.216 4.320 0.001 0.000 0.323 252 A C -0.784 176.784 177.584 -0.027 0.000 1.195 252 A CA -0.532 51.532 52.037 0.045 0.000 0.826 252 A CB 1.459 20.450 19.000 -0.015 0.000 1.184 252 A HN 0.711 nan 8.150 nan 0.000 0.496 253 V N 2.929 122.747 119.914 -0.160 0.000 2.443 253 V HA 0.376 4.496 4.120 0.001 0.000 0.293 253 V C -0.089 175.859 176.094 -0.242 0.000 1.021 253 V CA -0.553 61.702 62.300 -0.075 0.000 0.848 253 V CB 1.474 33.360 31.823 0.105 0.000 0.998 253 V HN 0.994 nan 8.190 nan 0.000 0.424 254 E N 5.348 125.365 120.200 -0.305 0.000 2.175 254 E HA 0.663 5.013 4.350 0.001 0.000 0.278 254 E C -1.654 175.030 176.600 0.140 0.000 0.969 254 E CA -0.468 55.758 56.400 -0.291 0.000 0.796 254 E CB 1.435 30.902 29.700 -0.387 0.000 1.104 254 E HN 0.529 nan 8.360 nan 0.000 0.395 255 F N 1.995 121.891 119.950 -0.091 0.000 2.603 255 F HA 0.573 5.100 4.527 0.000 0.000 0.317 255 F C -0.000 175.786 175.800 -0.023 0.000 1.066 255 F CA -1.335 56.648 58.000 -0.030 0.000 0.941 255 F CB 0.363 39.366 39.000 0.005 0.000 1.291 255 F HN 0.754 nan 8.300 nan 0.000 0.472 256 N N 0.000 118.804 118.700 0.173 0.000 1.763 256 N HA 0.000 4.740 4.740 0.001 0.000 0.220 256 N CA 0.000 53.097 53.050 0.079 0.000 0.885 256 N CB 0.000 38.524 38.487 0.062 0.000 1.341 256 N HN 0.000 nan 8.380 nan 0.000 0.667