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 1ss9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIVFAADDN YAAYLCVAAK SVEAAHPDTE IRFHVLDAGI SEANRAAVAA DATA SEQUENCE NLRGGGGNIR FIDVNPEDFA GFPLNIRHIS ITTYARLKLG EYIADCDKVL DATA SEQUENCE YLDIDVLVRD SLTPLWDTDL GDNWLGACID LFVERQEGYK QKIGMADGEY DATA SEQUENCE YFNAGVLLIN LKKWRRHDIF KMSCEWVEQY KDVMQYQDED ILNGLFKGGV DATA SEQUENCE CYANSRFNFM PTNYAFMANX XASRHTDPLY RDRTNTVMPV AVSHYCGPAK DATA SEQUENCE PWHRDCTAWG AERFTELAGS LTTVPEEWRG KL 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 0.000 175.853 176.300 -0.745 0.000 1.140 1 M CA 0.000 54.636 55.300 -1.106 0.000 0.988 1 M CB 0.000 31.426 32.600 -1.957 0.000 1.302 2 D N 2.250 122.274 120.400 -0.627 0.000 2.329 2 D HA 0.617 5.260 4.640 0.004 0.000 0.232 2 D C -0.800 175.386 176.300 -0.190 0.000 1.088 2 D CA -0.158 53.743 54.000 -0.166 0.000 0.835 2 D CB 1.307 42.181 40.800 0.124 0.000 1.078 2 D HN 0.367 nan 8.370 nan 0.000 0.495 3 I N 2.622 123.086 120.570 -0.177 0.000 2.412 3 I HA 0.382 4.554 4.170 0.004 0.000 0.296 3 I C -0.148 175.967 176.117 -0.003 0.000 0.987 3 I CA -0.888 60.302 61.300 -0.184 0.000 1.180 3 I CB 1.559 39.392 38.000 -0.278 0.000 1.340 3 I HN 0.111 nan 8.210 nan 0.000 0.455 4 V N 6.397 126.218 119.914 -0.155 0.000 2.540 4 V HA 0.502 4.625 4.120 0.004 0.000 0.302 4 V C -0.705 175.189 176.094 -0.334 0.000 1.035 4 V CA -0.577 61.689 62.300 -0.058 0.000 0.873 4 V CB 1.905 33.775 31.823 0.079 0.000 0.992 4 V HN 0.400 nan 8.190 nan 0.000 0.428 5 F N 2.033 121.976 119.950 -0.013 0.000 2.577 5 F HA 0.860 5.390 4.527 0.004 0.000 0.318 5 F C 0.262 176.092 175.800 0.050 0.000 1.065 5 F CA -0.746 57.197 58.000 -0.096 0.000 0.929 5 F CB 2.270 41.232 39.000 -0.064 0.000 1.237 5 F HN 0.560 nan 8.300 nan 0.000 0.468 6 A N 1.764 124.790 122.820 0.343 0.000 2.356 6 A HA 0.980 5.303 4.320 0.004 0.000 0.310 6 A C -1.316 176.405 177.584 0.229 0.000 1.075 6 A CA -0.202 52.011 52.037 0.294 0.000 0.746 6 A CB 1.185 20.405 19.000 0.367 0.000 1.221 6 A HN 1.290 nan 8.150 nan 0.000 0.443 7 A N 2.359 125.280 122.820 0.168 0.000 2.601 7 A HA 0.776 5.099 4.320 0.004 0.000 0.291 7 A C -1.527 176.113 177.584 0.093 0.000 1.075 7 A CA -0.399 51.717 52.037 0.131 0.000 0.671 7 A CB 1.109 20.198 19.000 0.149 0.000 1.277 7 A HN 0.995 nan 8.150 nan 0.000 0.417 8 D N -0.634 119.799 120.400 0.054 0.000 2.525 8 D HA 0.475 5.118 4.640 0.004 0.000 0.249 8 D C 0.428 176.748 176.300 0.032 0.000 1.072 8 D CA -0.216 53.807 54.000 0.038 0.000 1.067 8 D CB 0.429 41.238 40.800 0.016 0.000 1.282 8 D HN 0.369 nan 8.370 nan 0.000 0.587 9 D N -0.788 119.622 120.400 0.017 0.000 2.149 9 D HA -0.280 4.362 4.640 0.004 0.000 0.194 9 D C 1.460 177.750 176.300 -0.017 0.000 1.001 9 D CA 1.634 55.635 54.000 0.001 0.000 0.849 9 D CB -0.092 40.709 40.800 0.003 0.000 0.939 9 D HN 0.403 nan 8.370 nan 0.000 0.449 10 N N -1.297 117.410 118.700 0.012 0.000 2.149 10 N HA -0.199 4.543 4.740 0.004 0.000 0.188 10 N C 0.821 176.362 175.510 0.051 0.000 1.019 10 N CA 1.104 54.176 53.050 0.037 0.000 0.857 10 N CB -0.219 38.326 38.487 0.096 0.000 0.997 10 N HN 0.249 nan 8.380 nan 0.000 0.426 11 Y N 0.049 120.238 120.300 -0.185 0.000 2.493 11 Y HA 0.484 5.037 4.550 0.006 0.000 0.275 11 Y C 1.746 177.409 175.900 -0.395 0.000 1.183 11 Y CA -0.484 57.468 58.100 -0.248 0.000 1.258 11 Y CB -0.611 37.839 38.460 -0.018 0.000 1.108 11 Y HN 0.084 nan 8.280 nan 0.000 0.521 12 A N 0.366 123.030 122.820 -0.260 0.000 1.883 12 A HA -0.200 4.123 4.320 0.004 0.000 0.217 12 A C 2.492 179.689 177.584 -0.645 0.000 1.186 12 A CA 2.074 53.942 52.037 -0.281 0.000 0.624 12 A CB -0.903 18.034 19.000 -0.104 0.000 0.822 12 A HN 0.361 nan 8.150 nan 0.000 0.444 13 A N -1.543 120.535 122.820 -1.237 0.000 1.969 13 A HA 0.014 4.336 4.320 0.004 0.000 0.218 13 A C 2.040 179.006 177.584 -1.029 0.000 1.169 13 A CA 1.510 52.429 52.037 -1.863 0.000 0.635 13 A CB -0.683 17.000 19.000 -2.195 0.000 0.810 13 A HN 0.588 nan 8.150 nan 0.000 0.445 14 Y N -0.614 119.217 120.300 -0.782 0.000 2.263 14 Y HA -0.048 4.504 4.550 0.003 0.000 0.292 14 Y C 2.152 177.770 175.900 -0.470 0.000 1.130 14 Y CA 0.514 58.223 58.100 -0.652 0.000 1.179 14 Y CB -1.031 36.680 38.460 -1.249 0.000 0.998 14 Y HN 0.325 nan 8.280 nan 0.000 0.532 15 L N -0.184 120.834 121.223 -0.341 0.000 2.043 15 L HA -0.225 4.118 4.340 0.004 0.000 0.212 15 L C 2.467 179.046 176.870 -0.486 0.000 1.075 15 L CA 1.644 56.213 54.840 -0.453 0.000 0.752 15 L CB -1.311 40.557 42.059 -0.318 0.000 0.891 15 L HN 0.411 nan 8.230 nan 0.000 0.432 16 C N -1.277 117.801 119.300 -0.370 0.000 2.413 16 C HA -0.169 4.293 4.460 0.004 0.000 0.277 16 C C 2.676 177.521 174.990 -0.242 0.000 1.228 16 C CA 1.313 60.173 59.018 -0.264 0.000 1.731 16 C CB -0.998 26.648 27.740 -0.158 0.000 2.042 16 C HN 0.530 nan 8.230 nan 0.000 0.468 17 V N 1.622 121.391 119.914 -0.241 0.000 2.295 17 V HA -0.163 3.960 4.120 0.004 0.000 0.246 17 V C 2.904 178.940 176.094 -0.096 0.000 1.049 17 V CA 2.327 64.504 62.300 -0.205 0.000 1.024 17 V CB -1.432 30.180 31.823 -0.351 0.000 0.648 17 V HN 0.700 nan 8.190 nan 0.000 0.447 18 A N -0.097 122.675 122.820 -0.080 0.000 1.933 18 A HA -0.099 4.223 4.320 0.004 0.000 0.218 18 A C 2.409 180.017 177.584 0.039 0.000 1.175 18 A CA 2.069 54.117 52.037 0.018 0.000 0.628 18 A CB -0.714 18.236 19.000 -0.083 0.000 0.814 18 A HN 0.578 nan 8.150 nan 0.000 0.444 19 A N -0.323 122.358 122.820 -0.233 0.000 1.873 19 A HA -0.151 4.172 4.320 0.004 0.000 0.215 19 A C 2.124 179.730 177.584 0.037 0.000 1.186 19 A CA 1.995 53.901 52.037 -0.220 0.000 0.616 19 A CB -0.427 18.133 19.000 -0.733 0.000 0.823 19 A HN 0.508 nan 8.150 nan 0.000 0.442 20 K N 0.298 120.687 120.400 -0.017 0.000 2.097 20 K HA -0.136 4.187 4.320 0.004 0.000 0.205 20 K C 2.355 179.022 176.600 0.112 0.000 1.050 20 K CA 1.568 57.888 56.287 0.054 0.000 0.938 20 K CB -0.174 32.322 32.500 -0.007 0.000 0.718 20 K HN 0.637 nan 8.250 nan 0.000 0.442 21 S N -0.200 115.566 115.700 0.110 0.000 2.383 21 S HA -0.135 4.338 4.470 0.004 0.000 0.229 21 S C 1.981 176.703 174.600 0.203 0.000 1.030 21 S CA 1.441 59.723 58.200 0.137 0.000 1.002 21 S CB -0.640 62.651 63.200 0.152 0.000 0.829 21 S HN 0.085 nan 8.310 nan 0.000 0.467 22 V N 2.418 122.501 119.914 0.283 0.000 2.343 22 V HA -0.171 3.951 4.120 0.004 0.000 0.247 22 V C 2.797 179.100 176.094 0.347 0.000 1.051 22 V CA 2.220 64.725 62.300 0.341 0.000 1.036 22 V CB -0.915 31.143 31.823 0.391 0.000 0.654 22 V HN 0.569 nan 8.190 nan 0.000 0.451 23 E N 0.399 120.773 120.200 0.289 0.000 2.077 23 E HA -0.183 4.169 4.350 0.004 0.000 0.193 23 E C 2.309 179.004 176.600 0.158 0.000 0.989 23 E CA 1.280 57.803 56.400 0.205 0.000 0.800 23 E CB -0.353 29.462 29.700 0.192 0.000 0.746 23 E HN 0.595 nan 8.360 nan 0.000 0.452 24 A N 1.238 124.136 122.820 0.130 0.000 2.019 24 A HA -0.049 4.274 4.320 0.004 0.000 0.219 24 A C 2.247 179.855 177.584 0.041 0.000 1.164 24 A CA 1.486 53.567 52.037 0.073 0.000 0.644 24 A CB -0.324 18.710 19.000 0.057 0.000 0.805 24 A HN 0.268 nan 8.150 nan 0.000 0.449 25 A N -1.540 121.312 122.820 0.055 0.000 2.218 25 A HA 0.229 4.552 4.320 0.004 0.000 0.209 25 A C 0.462 177.777 177.584 -0.449 0.000 1.168 25 A CA 0.456 52.407 52.037 -0.143 0.000 0.804 25 A CB -0.309 18.614 19.000 -0.128 0.000 0.834 25 A HN 0.579 nan 8.150 nan 0.000 0.482 26 H N -0.956 118.117 119.070 0.006 0.000 2.439 26 H HA 0.217 4.776 4.556 0.005 0.000 0.228 26 H C -2.028 173.285 175.328 -0.025 0.000 1.423 26 H CA -1.356 54.678 56.048 -0.025 0.000 1.386 26 H CB 0.523 30.243 29.762 -0.070 0.000 1.641 26 H HN 0.184 nan 8.280 nan 0.000 0.508 27 P HA -0.185 nan 4.420 nan 0.000 0.217 27 P C 0.694 178.007 177.300 0.022 0.000 1.148 27 P CA 1.453 64.570 63.100 0.029 0.000 0.828 27 P CB 0.702 32.408 31.700 0.010 0.000 0.783 28 D N -1.596 118.818 120.400 0.022 0.000 2.440 28 D HA 0.074 4.716 4.640 0.004 0.000 0.216 28 D C -0.385 175.916 176.300 0.001 0.000 1.150 28 D CA 0.061 54.067 54.000 0.009 0.000 0.832 28 D CB 0.078 40.882 40.800 0.007 0.000 0.992 28 D HN -0.062 nan 8.370 nan 0.000 0.502 29 T N 0.336 114.895 114.554 0.009 0.000 2.824 29 T HA 0.277 4.630 4.350 0.004 0.000 0.280 29 T C -0.288 174.346 174.700 -0.110 0.000 0.995 29 T CA -0.541 61.533 62.100 -0.044 0.000 1.009 29 T CB 1.731 70.576 68.868 -0.039 0.000 0.955 29 T HN -0.125 nan 8.240 nan 0.000 0.452 30 E N 3.231 123.346 120.200 -0.141 0.000 2.159 30 E HA 0.131 4.483 4.350 0.004 0.000 0.272 30 E C -0.416 176.008 176.600 -0.293 0.000 1.138 30 E CA -0.243 56.053 56.400 -0.172 0.000 0.915 30 E CB -0.040 29.581 29.700 -0.131 0.000 1.028 30 E HN 0.331 nan 8.360 nan 0.000 0.423 31 I N 5.226 125.582 120.570 -0.356 0.000 2.312 31 I HA 0.240 4.413 4.170 0.004 0.000 0.291 31 I C 0.221 175.947 176.117 -0.650 0.000 1.031 31 I CA -0.373 60.568 61.300 -0.599 0.000 1.293 31 I CB 0.912 38.468 38.000 -0.741 0.000 1.403 31 I HN 0.372 nan 8.210 nan 0.000 0.484 32 R N 5.731 125.883 120.500 -0.581 0.000 2.215 32 R HA 0.435 4.778 4.340 0.004 0.000 0.336 32 R C -1.013 174.968 176.300 -0.532 0.000 0.996 32 R CA -0.438 55.384 56.100 -0.463 0.000 0.847 32 R CB 0.902 31.038 30.300 -0.274 0.000 1.127 32 R HN 0.229 nan 8.270 nan 0.000 0.465 33 F N 3.081 122.858 119.950 -0.288 0.000 2.420 33 F HA 0.238 4.767 4.527 0.004 0.000 0.352 33 F C 0.822 176.382 175.800 -0.401 0.000 1.108 33 F CA -0.207 57.653 58.000 -0.234 0.000 1.162 33 F CB 0.845 39.759 39.000 -0.143 0.000 1.118 33 F HN 0.301 nan 8.300 nan 0.000 0.510 34 H N 3.270 122.404 119.070 0.106 0.000 2.708 34 H HA 0.436 4.994 4.556 0.004 0.000 0.320 34 H C -0.998 174.356 175.328 0.044 0.000 0.991 34 H CA -0.630 55.439 56.048 0.036 0.000 1.243 34 H CB 1.637 31.425 29.762 0.044 0.000 1.446 34 H HN 0.271 nan 8.280 nan 0.000 0.502 35 V N 5.372 125.304 119.914 0.030 0.000 2.398 35 V HA 0.174 4.296 4.120 0.004 0.000 0.286 35 V C 0.515 176.673 176.094 0.106 0.000 1.026 35 V CA -0.733 61.591 62.300 0.041 0.000 0.868 35 V CB 1.856 33.554 31.823 -0.209 0.000 0.982 35 V HN 0.570 nan 8.190 nan 0.000 0.443 36 L N 4.401 125.703 121.223 0.132 0.000 2.312 36 L HA 0.365 4.707 4.340 0.004 0.000 0.287 36 L C 0.062 176.983 176.870 0.085 0.000 1.091 36 L CA -0.129 54.735 54.840 0.040 0.000 0.846 36 L CB 0.344 42.432 42.059 0.047 0.000 1.219 36 L HN 0.584 nan 8.230 nan 0.000 0.439 37 D N 3.425 123.882 120.400 0.095 0.000 2.347 37 D HA 0.294 4.937 4.640 0.004 0.000 0.235 37 D C 0.281 176.619 176.300 0.063 0.000 1.149 37 D CA -0.218 53.861 54.000 0.132 0.000 0.850 37 D CB 1.927 42.846 40.800 0.199 0.000 1.061 37 D HN 0.541 nan 8.370 nan 0.000 0.487 38 A N 2.830 125.692 122.820 0.070 0.000 2.708 38 A HA 0.563 4.886 4.320 0.004 0.000 0.293 38 A C 1.058 178.674 177.584 0.052 0.000 1.303 38 A CA 0.110 52.188 52.037 0.068 0.000 0.949 38 A CB -0.299 18.753 19.000 0.087 0.000 1.121 38 A HN 0.762 nan 8.150 nan 0.000 0.542 39 G N -0.155 108.666 108.800 0.034 0.000 2.188 39 G HA2 -0.083 3.880 3.960 0.004 0.000 0.112 39 G HA3 -0.083 3.880 3.960 0.004 0.000 0.112 39 G C -0.216 174.682 174.900 -0.004 0.000 1.048 39 G CA -0.447 44.662 45.100 0.015 0.000 0.720 39 G HN 0.360 nan 8.290 nan 0.000 0.487 40 I N 2.777 123.335 120.570 -0.021 0.000 2.416 40 I HA 0.323 4.495 4.170 0.004 0.000 0.288 40 I C 1.465 177.520 176.117 -0.104 0.000 1.051 40 I CA -0.153 61.112 61.300 -0.059 0.000 1.375 40 I CB 1.200 39.145 38.000 -0.092 0.000 1.407 40 I HN 0.397 nan 8.210 nan 0.000 0.516 41 S N 4.834 120.490 115.700 -0.074 0.000 2.576 41 S HA -0.009 4.464 4.470 0.004 0.000 0.272 41 S C 1.089 175.611 174.600 -0.131 0.000 1.352 41 S CA -0.426 57.727 58.200 -0.079 0.000 1.021 41 S CB 1.344 64.517 63.200 -0.045 0.000 0.887 41 S HN 0.759 nan 8.310 nan 0.000 0.542 42 E N 1.408 121.537 120.200 -0.118 0.000 2.153 42 E HA -0.174 4.179 4.350 0.004 0.000 0.194 42 E C 2.004 178.527 176.600 -0.130 0.000 0.988 42 E CA 1.421 57.738 56.400 -0.138 0.000 0.811 42 E CB -0.607 29.037 29.700 -0.094 0.000 0.746 42 E HN 0.821 nan 8.360 nan 0.000 0.466 43 A N 1.354 124.113 122.820 -0.101 0.000 1.898 43 A HA -0.146 4.177 4.320 0.004 0.000 0.216 43 A C 2.019 179.539 177.584 -0.106 0.000 1.181 43 A CA 1.304 53.278 52.037 -0.106 0.000 0.620 43 A CB -0.454 18.490 19.000 -0.094 0.000 0.819 43 A HN 0.234 nan 8.150 nan 0.000 0.442 44 N N 0.141 118.806 118.700 -0.058 0.000 2.188 44 N HA -0.142 4.600 4.740 0.004 0.000 0.184 44 N C 1.835 177.344 175.510 -0.002 0.000 1.018 44 N CA 1.525 54.606 53.050 0.051 0.000 0.858 44 N CB -0.380 38.163 38.487 0.095 0.000 0.989 44 N HN 0.694 nan 8.380 nan 0.000 0.426 45 R N 0.548 120.911 120.500 -0.229 0.000 2.193 45 R HA 0.208 4.550 4.340 0.004 0.000 0.213 45 R C 1.941 178.164 176.300 -0.128 0.000 1.055 45 R CA 0.960 56.781 56.100 -0.465 0.000 0.995 45 R CB -0.282 29.216 30.300 -1.337 0.000 0.893 45 R HN 0.029 nan 8.270 nan 0.000 0.459 46 A N 1.999 124.752 122.820 -0.112 0.000 1.897 46 A HA 0.114 4.437 4.320 0.004 0.000 0.215 46 A C 2.474 180.028 177.584 -0.050 0.000 1.181 46 A CA 1.229 53.231 52.037 -0.058 0.000 0.620 46 A CB -0.466 18.482 19.000 -0.086 0.000 0.821 46 A HN 0.414 nan 8.150 nan 0.000 0.443 47 A N -0.467 122.289 122.820 -0.107 0.000 1.930 47 A HA 0.074 4.397 4.320 0.004 0.000 0.217 47 A C 2.200 179.785 177.584 0.002 0.000 1.175 47 A CA 1.605 53.514 52.037 -0.213 0.000 0.627 47 A CB -0.809 17.807 19.000 -0.639 0.000 0.815 47 A HN 0.320 nan 8.150 nan 0.000 0.443 48 V N -0.015 120.020 119.914 0.201 0.000 2.237 48 V HA -0.272 3.851 4.120 0.004 0.000 0.245 48 V C 3.086 179.266 176.094 0.143 0.000 1.046 48 V CA 2.084 64.544 62.300 0.266 0.000 1.007 48 V CB -1.356 30.660 31.823 0.322 0.000 0.638 48 V HN 0.596 nan 8.190 nan 0.000 0.445 49 A N -0.073 122.849 122.820 0.169 0.000 1.978 49 A HA -0.174 4.148 4.320 0.004 0.000 0.220 49 A C 2.380 180.001 177.584 0.062 0.000 1.170 49 A CA 2.247 54.356 52.037 0.119 0.000 0.636 49 A CB -0.817 18.282 19.000 0.165 0.000 0.810 49 A HN 0.635 nan 8.150 nan 0.000 0.448 50 A N -0.004 122.837 122.820 0.036 0.000 1.972 50 A HA -0.164 4.158 4.320 0.004 0.000 0.219 50 A C 1.787 179.374 177.584 0.005 0.000 1.169 50 A CA 1.553 53.591 52.037 0.001 0.000 0.635 50 A CB -0.496 18.477 19.000 -0.045 0.000 0.810 50 A HN 0.561 nan 8.150 nan 0.000 0.446 51 N N -0.415 118.297 118.700 0.021 0.000 2.467 51 N HA 0.136 4.879 4.740 0.004 0.000 0.184 51 N C 0.394 175.918 175.510 0.024 0.000 1.106 51 N CA 0.380 53.445 53.050 0.025 0.000 0.892 51 N CB 0.010 38.533 38.487 0.059 0.000 0.969 51 N HN 0.467 nan 8.380 nan 0.000 0.454 52 L N 0.265 121.507 121.223 0.032 0.000 2.492 52 L HA 0.427 4.769 4.340 0.004 0.000 0.263 52 L C 0.762 177.669 176.870 0.061 0.000 1.062 52 L CA -1.013 53.860 54.840 0.055 0.000 0.817 52 L CB 0.638 42.739 42.059 0.070 0.000 1.441 52 L HN -0.265 nan 8.230 nan 0.000 0.493 53 R N -0.235 120.315 120.500 0.083 0.000 2.694 53 R HA 0.294 4.636 4.340 0.004 0.000 0.268 53 R C 0.771 177.098 176.300 0.045 0.000 1.061 53 R CA 0.996 57.129 56.100 0.056 0.000 1.133 53 R CB 0.212 30.545 30.300 0.054 0.000 1.020 53 R HN 0.868 nan 8.270 nan 0.000 0.475 54 G N 0.892 109.709 108.800 0.027 0.000 2.179 54 G HA2 -0.267 3.695 3.960 0.004 0.000 0.257 54 G HA3 -0.267 3.695 3.960 0.004 0.000 0.257 54 G C 0.789 175.702 174.900 0.022 0.000 1.010 54 G CA 0.647 45.759 45.100 0.020 0.000 0.736 54 G HN 1.191 nan 8.290 nan 0.000 0.513 55 G N -1.110 107.705 108.800 0.023 0.000 2.225 55 G HA2 0.311 4.273 3.960 0.004 0.000 0.267 55 G HA3 0.311 4.273 3.960 0.004 0.000 0.267 55 G C 1.856 176.776 174.900 0.034 0.000 1.024 55 G CA 0.980 46.092 45.100 0.021 0.000 0.784 55 G HN 2.701 nan 8.290 nan 0.000 0.507 56 G N -2.111 106.717 108.800 0.047 0.000 2.207 56 G HA2 0.187 4.150 3.960 0.004 0.000 0.216 56 G HA3 0.187 4.150 3.960 0.004 0.000 0.216 56 G C 1.527 176.460 174.900 0.056 0.000 1.053 56 G CA 0.918 46.057 45.100 0.064 0.000 0.764 56 G HN 1.803 nan 8.290 nan 0.000 0.495 57 G N -0.049 108.776 108.800 0.042 0.000 2.430 57 G HA2 -0.022 3.941 3.960 0.004 0.000 0.216 57 G HA3 -0.022 3.941 3.960 0.004 0.000 0.216 57 G C 0.894 175.800 174.900 0.010 0.000 1.146 57 G CA 0.770 45.884 45.100 0.023 0.000 0.793 57 G HN 0.466 nan 8.290 nan 0.000 0.537 58 N N 0.356 119.068 118.700 0.019 0.000 2.920 58 N HA 0.340 5.083 4.740 0.004 0.000 0.310 58 N C -1.201 174.319 175.510 0.017 0.000 1.384 58 N CA 0.008 53.043 53.050 -0.024 0.000 1.083 58 N CB 0.844 39.283 38.487 -0.080 0.000 1.389 58 N HN 0.309 nan 8.380 nan 0.000 0.521 59 I N -0.033 120.536 120.570 -0.003 0.000 2.649 59 I HA 0.315 4.488 4.170 0.004 0.000 0.289 59 I C -1.360 174.678 176.117 -0.133 0.000 1.222 59 I CA -0.752 60.513 61.300 -0.060 0.000 1.046 59 I CB 2.057 40.011 38.000 -0.076 0.000 1.272 59 I HN -0.085 nan 8.210 nan 0.000 0.425 60 R N 6.564 126.942 120.500 -0.203 0.000 2.513 60 R HA 0.533 4.876 4.340 0.004 0.000 0.301 60 R C -2.018 174.196 176.300 -0.143 0.000 0.968 60 R CA -0.462 55.585 56.100 -0.089 0.000 0.872 60 R CB 1.270 31.554 30.300 -0.028 0.000 1.177 60 R HN 0.454 nan 8.270 nan 0.000 0.444 61 F N 5.326 125.304 119.950 0.048 0.000 2.411 61 F HA 0.398 4.927 4.527 0.004 0.000 0.350 61 F C 0.323 176.150 175.800 0.045 0.000 1.114 61 F CA -0.492 57.537 58.000 0.048 0.000 1.135 61 F CB 1.123 40.141 39.000 0.030 0.000 1.120 61 F HN 0.254 nan 8.300 nan 0.000 0.495 62 I N 3.635 124.310 120.570 0.175 0.000 2.312 62 I HA 0.184 4.357 4.170 0.004 0.000 0.290 62 I C -0.228 175.907 176.117 0.031 0.000 1.008 62 I CA -0.765 60.594 61.300 0.098 0.000 1.226 62 I CB 0.722 38.763 38.000 0.068 0.000 1.371 62 I HN 0.431 nan 8.210 nan 0.000 0.468 63 D N 6.124 126.549 120.400 0.043 0.000 2.424 63 D HA 0.283 4.926 4.640 0.004 0.000 0.244 63 D C -0.218 176.045 176.300 -0.062 0.000 1.134 63 D CA 0.376 54.385 54.000 0.013 0.000 0.881 63 D CB 1.862 42.686 40.800 0.040 0.000 1.191 63 D HN 0.332 nan 8.370 nan 0.000 0.445 64 V N 0.218 120.090 119.914 -0.071 0.000 3.078 64 V HA 0.514 4.636 4.120 0.004 0.000 0.311 64 V C -0.357 175.786 176.094 0.081 0.000 1.138 64 V CA -1.128 61.134 62.300 -0.062 0.000 1.007 64 V CB 2.314 33.986 31.823 -0.252 0.000 1.045 64 V HN 0.331 nan 8.190 nan 0.000 0.432 65 N N 3.811 122.589 118.700 0.130 0.000 2.457 65 N HA 0.472 5.214 4.740 0.004 0.000 0.250 65 N C -1.555 174.040 175.510 0.142 0.000 0.982 65 N CA -2.219 50.877 53.050 0.077 0.000 0.941 65 N CB 2.030 40.507 38.487 -0.018 0.000 1.120 65 N HN 0.583 nan 8.380 nan 0.000 0.505 66 P HA -0.160 nan 4.420 nan 0.000 0.220 66 P C 0.748 178.163 177.300 0.192 0.000 1.148 66 P CA 0.997 64.291 63.100 0.324 0.000 0.803 66 P CB 0.463 32.285 31.700 0.204 0.000 0.782 67 E N 0.864 121.081 120.200 0.028 0.000 2.333 67 E HA -0.192 4.161 4.350 0.004 0.000 0.198 67 E C 1.269 177.745 176.600 -0.206 0.000 1.007 67 E CA 1.234 57.604 56.400 -0.050 0.000 0.845 67 E CB -1.033 28.640 29.700 -0.046 0.000 0.766 67 E HN 0.073 nan 8.360 nan 0.000 0.507 68 D N -0.338 119.799 120.400 -0.439 0.000 2.218 68 D HA -0.144 4.499 4.640 0.004 0.000 0.204 68 D C 0.508 176.221 176.300 -0.977 0.000 0.976 68 D CA 1.010 54.501 54.000 -0.849 0.000 0.853 68 D CB -0.114 39.862 40.800 -1.372 0.000 0.939 68 D HN 0.433 nan 8.370 nan 0.000 0.481 69 F N -0.593 119.226 119.950 -0.219 0.000 2.653 69 F HA 0.450 4.980 4.527 0.005 0.000 0.304 69 F C 1.986 177.530 175.800 -0.426 0.000 1.092 69 F CA -0.448 57.240 58.000 -0.520 0.000 1.279 69 F CB -0.375 38.464 39.000 -0.268 0.000 1.044 69 F HN -0.177 nan 8.300 nan 0.000 0.564 70 A N 0.842 123.583 122.820 -0.132 0.000 2.042 70 A HA -0.163 4.159 4.320 0.004 0.000 0.222 70 A C 2.462 180.020 177.584 -0.042 0.000 1.167 70 A CA 1.998 54.009 52.037 -0.045 0.000 0.649 70 A CB -1.259 17.716 19.000 -0.041 0.000 0.809 70 A HN 0.473 nan 8.150 nan 0.000 0.457 71 G N -2.088 106.640 108.800 -0.119 0.000 2.880 71 G HA2 0.279 4.241 3.960 0.004 0.000 0.209 71 G HA3 0.279 4.241 3.960 0.004 0.000 0.209 71 G C 0.435 175.449 174.900 0.189 0.000 1.157 71 G CA -0.455 44.651 45.100 0.011 0.000 0.779 71 G HN 0.447 nan 8.290 nan 0.000 0.539 72 F N 2.153 122.037 119.950 -0.109 0.000 2.412 72 F HA 0.245 4.775 4.527 0.004 0.000 0.348 72 F C -1.317 174.442 175.800 -0.069 0.000 1.102 72 F CA -2.469 55.383 58.000 -0.246 0.000 1.196 72 F CB 0.994 39.432 39.000 -0.937 0.000 1.144 72 F HN -0.051 nan 8.300 nan 0.000 0.541 73 P HA -0.041 nan 4.420 nan 0.000 0.265 73 P C -0.597 176.894 177.300 0.318 0.000 1.193 73 P CA 0.119 63.355 63.100 0.226 0.000 0.765 73 P CB 1.451 33.262 31.700 0.185 0.000 0.823 74 L N 3.520 124.880 121.223 0.229 0.000 2.783 74 L HA 0.186 4.528 4.340 0.004 0.000 0.265 74 L C 1.452 178.401 176.870 0.131 0.000 1.398 74 L CA -0.402 54.566 54.840 0.213 0.000 0.802 74 L CB -0.212 41.968 42.059 0.201 0.000 1.126 74 L HN 0.253 nan 8.230 nan 0.000 0.529 75 N N 1.268 120.036 118.700 0.112 0.000 2.216 75 N HA -0.090 4.652 4.740 0.004 0.000 0.183 75 N C 0.677 176.225 175.510 0.064 0.000 1.017 75 N CA 0.673 53.767 53.050 0.074 0.000 0.861 75 N CB -0.063 38.455 38.487 0.051 0.000 0.986 75 N HN 0.421 nan 8.380 nan 0.000 0.428 76 I N 2.123 122.729 120.570 0.059 0.000 2.406 76 I HA 0.073 4.246 4.170 0.004 0.000 0.293 76 I C 1.922 178.076 176.117 0.061 0.000 1.101 76 I CA -0.271 61.069 61.300 0.067 0.000 1.334 76 I CB 0.682 38.708 38.000 0.043 0.000 1.421 76 I HN 0.087 nan 8.210 nan 0.000 0.513 77 R N 5.412 125.982 120.500 0.116 0.000 2.112 77 R HA -0.243 4.100 4.340 0.004 0.000 0.242 77 R C 2.210 178.592 176.300 0.137 0.000 1.137 77 R CA 2.123 58.297 56.100 0.122 0.000 0.944 77 R CB -0.247 30.131 30.300 0.131 0.000 0.857 77 R HN 0.804 nan 8.270 nan 0.000 0.435 78 H N -0.667 118.453 119.070 0.084 0.000 2.563 78 H HA 0.092 4.651 4.556 0.005 0.000 0.272 78 H C 0.139 175.526 175.328 0.099 0.000 1.005 78 H CA 0.350 56.470 56.048 0.120 0.000 1.171 78 H CB -0.390 29.461 29.762 0.149 0.000 1.351 78 H HN 0.188 nan 8.280 nan 0.000 0.602 79 I N 2.147 122.532 120.570 -0.309 0.000 2.441 79 I HA 0.152 4.324 4.170 0.004 0.000 0.295 79 I C 0.325 176.379 176.117 -0.104 0.000 0.994 79 I CA -0.857 60.281 61.300 -0.270 0.000 1.144 79 I CB 1.950 39.762 38.000 -0.313 0.000 1.314 79 I HN 0.172 nan 8.210 nan 0.000 0.445 80 S N 4.802 120.441 115.700 -0.101 0.000 2.745 80 S HA 0.364 4.837 4.470 0.004 0.000 0.292 80 S C 0.869 175.492 174.600 0.037 0.000 1.133 80 S CA -0.653 57.533 58.200 -0.024 0.000 0.998 80 S CB 1.530 64.698 63.200 -0.053 0.000 1.087 80 S HN 0.585 nan 8.310 nan 0.000 0.551 81 I N 1.432 122.069 120.570 0.112 0.000 2.502 81 I HA -0.133 4.040 4.170 0.004 0.000 0.258 81 I C 2.108 178.308 176.117 0.139 0.000 1.172 81 I CA 1.691 63.122 61.300 0.217 0.000 1.430 81 I CB -1.114 37.025 38.000 0.232 0.000 1.086 81 I HN 0.872 nan 8.210 nan 0.000 0.440 82 T N -0.772 113.813 114.554 0.051 0.000 2.946 82 T HA -0.189 4.163 4.350 0.004 0.000 0.271 82 T C 1.842 176.511 174.700 -0.052 0.000 1.104 82 T CA 1.644 63.743 62.100 -0.000 0.000 1.114 82 T CB -0.538 68.337 68.868 0.012 0.000 0.867 82 T HN 0.453 nan 8.240 nan 0.000 0.513 83 T N 0.306 114.819 114.554 -0.067 0.000 2.929 83 T HA -0.087 4.266 4.350 0.004 0.000 0.271 83 T C 1.085 175.631 174.700 -0.257 0.000 1.085 83 T CA 0.914 62.929 62.100 -0.141 0.000 1.125 83 T CB -0.358 68.377 68.868 -0.222 0.000 0.874 83 T HN 0.575 nan 8.240 nan 0.000 0.494 84 Y N 0.081 120.252 120.300 -0.216 0.000 2.466 84 Y HA 0.481 5.034 4.550 0.005 0.000 0.272 84 Y C 2.244 177.762 175.900 -0.637 0.000 1.169 84 Y CA 0.014 57.936 58.100 -0.297 0.000 1.285 84 Y CB -0.128 38.260 38.460 -0.120 0.000 1.078 84 Y HN 0.240 nan 8.280 nan 0.000 0.523 85 A N 1.196 123.721 122.820 -0.491 0.000 1.969 85 A HA -0.204 4.119 4.320 0.004 0.000 0.218 85 A C 2.314 180.042 177.584 0.240 0.000 1.169 85 A CA 1.510 53.454 52.037 -0.154 0.000 0.635 85 A CB -0.516 18.498 19.000 0.024 0.000 0.810 85 A HN 0.568 nan 8.150 nan 0.000 0.445 86 R N 0.155 120.716 120.500 0.102 0.000 2.200 86 R HA -0.055 4.288 4.340 0.004 0.000 0.234 86 R C 1.435 177.899 176.300 0.273 0.000 1.127 86 R CA 1.557 57.702 56.100 0.074 0.000 0.989 86 R CB -0.842 29.228 30.300 -0.383 0.000 0.869 86 R HN 0.469 nan 8.270 nan 0.000 0.459 87 L N 0.709 122.124 121.223 0.320 0.000 2.265 87 L HA -0.061 4.281 4.340 0.004 0.000 0.215 87 L C 1.521 178.658 176.870 0.444 0.000 1.117 87 L CA 1.347 56.436 54.840 0.416 0.000 0.782 87 L CB -0.208 42.154 42.059 0.505 0.000 0.914 87 L HN 0.202 nan 8.230 nan 0.000 0.441 88 K N -0.212 120.418 120.400 0.382 0.000 2.576 88 K HA 0.093 4.416 4.320 0.004 0.000 0.209 88 K C 1.186 177.770 176.600 -0.027 0.000 1.049 88 K CA -0.391 55.935 56.287 0.064 0.000 1.140 88 K CB 0.586 32.871 32.500 -0.359 0.000 0.871 88 K HN 0.039 nan 8.250 nan 0.000 0.479 89 L N 0.849 122.260 121.223 0.314 0.000 1.990 89 L HA -0.133 4.209 4.340 0.004 0.000 0.213 89 L C 2.252 179.238 176.870 0.194 0.000 1.072 89 L CA 1.981 56.981 54.840 0.266 0.000 0.755 89 L CB -1.361 40.760 42.059 0.104 0.000 0.889 89 L HN 0.381 nan 8.230 nan 0.000 0.432 90 G N -1.536 107.457 108.800 0.321 0.000 2.501 90 G HA2 -0.241 3.721 3.960 0.004 0.000 0.220 90 G HA3 -0.241 3.721 3.960 0.004 0.000 0.220 90 G C 1.492 176.462 174.900 0.116 0.000 1.114 90 G CA 0.763 46.017 45.100 0.258 0.000 0.757 90 G HN 0.521 nan 8.290 nan 0.000 0.559 91 E N -1.149 119.048 120.200 -0.004 0.000 2.251 91 E HA 0.067 4.419 4.350 0.004 0.000 0.194 91 E C 1.582 178.164 176.600 -0.030 0.000 0.964 91 E CA 0.071 56.417 56.400 -0.089 0.000 0.868 91 E CB 0.109 29.660 29.700 -0.249 0.000 0.828 91 E HN 0.536 nan 8.360 nan 0.000 0.481 92 Y N 0.224 120.601 120.300 0.127 0.000 2.517 92 Y HA 0.221 4.774 4.550 0.004 0.000 0.281 92 Y C 0.857 176.813 175.900 0.093 0.000 1.125 92 Y CA 0.263 58.432 58.100 0.114 0.000 1.283 92 Y CB 0.387 38.930 38.460 0.138 0.000 1.042 92 Y HN -0.122 nan 8.280 nan 0.000 0.547 93 I N -0.762 119.926 120.570 0.195 0.000 2.478 93 I HA 0.444 4.617 4.170 0.004 0.000 0.287 93 I C 0.347 176.501 176.117 0.062 0.000 1.042 93 I CA -0.542 60.818 61.300 0.101 0.000 1.067 93 I CB 2.106 40.103 38.000 -0.006 0.000 1.233 93 I HN -0.118 nan 8.210 nan 0.000 0.431 94 A N 3.762 126.620 122.820 0.064 0.000 1.984 94 A HA 0.035 4.357 4.320 0.004 0.000 0.203 94 A C 1.357 178.962 177.584 0.035 0.000 1.292 94 A CA 0.360 52.427 52.037 0.050 0.000 0.782 94 A CB -0.096 18.940 19.000 0.060 0.000 0.924 94 A HN 0.780 nan 8.150 nan 0.000 0.475 95 D N -0.251 120.178 120.400 0.049 0.000 2.370 95 D HA 0.065 4.708 4.640 0.004 0.000 0.256 95 D C 0.031 176.351 176.300 0.033 0.000 1.197 95 D CA 0.132 54.163 54.000 0.052 0.000 0.922 95 D CB -1.046 39.807 40.800 0.088 0.000 0.911 95 D HN 0.193 nan 8.370 nan 0.000 0.517 96 C N -0.538 118.759 119.300 -0.006 0.000 2.783 96 C HA 0.288 4.751 4.460 0.004 0.000 0.312 96 C C 0.420 175.385 174.990 -0.042 0.000 1.182 96 C CA -0.834 58.170 59.018 -0.024 0.000 1.432 96 C CB 2.246 29.939 27.740 -0.080 0.000 1.933 96 C HN 0.091 nan 8.230 nan 0.000 0.473 97 D N 0.539 120.909 120.400 -0.050 0.000 2.379 97 D HA 0.125 4.768 4.640 0.004 0.000 0.208 97 D C 0.304 176.522 176.300 -0.137 0.000 1.065 97 D CA 0.837 54.789 54.000 -0.079 0.000 0.848 97 D CB 0.406 41.159 40.800 -0.079 0.000 0.949 97 D HN 0.545 nan 8.370 nan 0.000 0.509 98 K N 0.647 120.964 120.400 -0.138 0.000 2.561 98 K HA 0.393 4.715 4.320 0.004 0.000 0.254 98 K C -1.596 174.973 176.600 -0.052 0.000 0.942 98 K CA -0.590 55.569 56.287 -0.214 0.000 0.818 98 K CB 1.994 34.241 32.500 -0.421 0.000 1.306 98 K HN -0.142 nan 8.250 nan 0.000 0.435 99 V N 0.472 120.353 119.914 -0.054 0.000 3.130 99 V HA 0.677 4.799 4.120 0.004 0.000 0.310 99 V C -1.582 174.578 176.094 0.109 0.000 1.158 99 V CA -1.187 61.169 62.300 0.093 0.000 1.029 99 V CB 1.826 33.596 31.823 -0.090 0.000 1.057 99 V HN 0.639 nan 8.190 nan 0.000 0.436 100 L N 2.949 124.254 121.223 0.136 0.000 2.318 100 L HA 0.558 4.901 4.340 0.004 0.000 0.277 100 L C -0.900 175.932 176.870 -0.064 0.000 1.008 100 L CA -0.762 54.108 54.840 0.051 0.000 0.846 100 L CB 0.782 42.883 42.059 0.070 0.000 1.220 100 L HN 0.854 nan 8.230 nan 0.000 0.423 101 Y N 5.543 125.764 120.300 -0.132 0.000 2.335 101 Y HA 0.577 5.130 4.550 0.005 0.000 0.331 101 Y C -1.051 174.758 175.900 -0.152 0.000 1.094 101 Y CA -0.141 57.875 58.100 -0.140 0.000 1.253 101 Y CB 0.681 39.090 38.460 -0.086 0.000 1.203 101 Y HN 0.576 nan 8.280 nan 0.000 0.508 102 L N 5.868 126.474 121.223 -1.029 0.000 2.386 102 L HA 0.337 4.679 4.340 0.004 0.000 0.271 102 L C -0.724 175.785 176.870 -0.602 0.000 0.993 102 L CA -1.198 53.229 54.840 -0.688 0.000 0.819 102 L CB 1.817 43.483 42.059 -0.654 0.000 1.294 102 L HN 0.595 nan 8.230 nan 0.000 0.414 103 D N 1.213 121.521 120.400 -0.154 0.000 2.362 103 D HA 0.158 4.800 4.640 0.004 0.000 0.242 103 D C 1.263 177.773 176.300 0.349 0.000 1.132 103 D CA -0.335 53.747 54.000 0.136 0.000 0.907 103 D CB 1.425 42.327 40.800 0.169 0.000 1.195 103 D HN 0.250 nan 8.370 nan 0.000 0.429 104 I N 1.268 122.085 120.570 0.411 0.000 2.286 104 I HA -0.214 3.958 4.170 0.004 0.000 0.248 104 I C 1.276 177.639 176.117 0.411 0.000 1.115 104 I CA 1.216 62.726 61.300 0.351 0.000 1.392 104 I CB -0.954 37.298 38.000 0.419 0.000 1.065 104 I HN 0.433 nan 8.210 nan 0.000 0.418 105 D N 1.732 122.425 120.400 0.489 0.000 2.494 105 D HA 0.039 4.681 4.640 0.004 0.000 0.249 105 D C 0.444 176.991 176.300 0.412 0.000 1.223 105 D CA -0.015 54.225 54.000 0.400 0.000 0.865 105 D CB -0.927 40.013 40.800 0.233 0.000 0.974 105 D HN 0.216 nan 8.370 nan 0.000 0.491 106 V N -3.223 116.921 119.914 0.384 0.000 2.975 106 V HA 0.704 4.827 4.120 0.004 0.000 0.318 106 V C -0.782 175.521 176.094 0.348 0.000 1.077 106 V CA -1.265 61.226 62.300 0.318 0.000 1.000 106 V CB 2.000 33.946 31.823 0.204 0.000 1.066 106 V HN 0.016 nan 8.190 nan 0.000 0.452 107 L N 2.935 124.340 121.223 0.303 0.000 2.518 107 L HA 0.525 4.868 4.340 0.004 0.000 0.262 107 L C -0.440 176.573 176.870 0.237 0.000 0.982 107 L CA -0.131 54.890 54.840 0.301 0.000 0.873 107 L CB 1.612 43.899 42.059 0.380 0.000 1.198 107 L HN 0.677 nan 8.230 nan 0.000 0.427 108 V N 5.913 125.965 119.914 0.229 0.000 2.397 108 V HA 0.218 4.341 4.120 0.004 0.000 0.262 108 V C 1.369 177.561 176.094 0.164 0.000 1.047 108 V CA -0.068 62.359 62.300 0.213 0.000 1.003 108 V CB 0.262 32.233 31.823 0.247 0.000 1.037 108 V HN 0.681 nan 8.190 nan 0.000 0.480 109 R N 2.563 123.149 120.500 0.143 0.000 2.265 109 R HA 0.279 4.622 4.340 0.004 0.000 0.194 109 R C -0.095 176.235 176.300 0.051 0.000 0.931 109 R CA 0.008 56.166 56.100 0.097 0.000 1.032 109 R CB 0.492 30.864 30.300 0.120 0.000 0.980 109 R HN 0.671 nan 8.270 nan 0.000 0.497 110 D N -0.156 120.273 120.400 0.049 0.000 2.602 110 D HA 0.076 4.719 4.640 0.004 0.000 0.236 110 D C -1.111 175.176 176.300 -0.023 0.000 1.209 110 D CA -0.512 53.483 54.000 -0.007 0.000 0.831 110 D CB 2.092 42.890 40.800 -0.003 0.000 1.478 110 D HN -0.087 nan 8.370 nan 0.000 0.438 111 S N 1.009 116.629 115.700 -0.133 0.000 2.593 111 S HA -0.084 4.389 4.470 0.004 0.000 0.303 111 S C 0.577 175.313 174.600 0.226 0.000 1.267 111 S CA 0.161 58.258 58.200 -0.172 0.000 1.047 111 S CB 0.135 63.303 63.200 -0.053 0.000 0.777 111 S HN 0.412 nan 8.310 nan 0.000 0.498 112 L N 4.613 126.119 121.223 0.471 0.000 2.766 112 L HA 0.190 4.533 4.340 0.004 0.000 0.242 112 L C 2.512 179.471 176.870 0.149 0.000 1.136 112 L CA 1.289 56.326 54.840 0.328 0.000 0.933 112 L CB -0.825 41.380 42.059 0.243 0.000 1.241 112 L HN 1.039 nan 8.230 nan 0.000 0.522 113 T N -2.307 112.374 114.554 0.213 0.000 2.833 113 T HA -0.061 4.292 4.350 0.004 0.000 0.269 113 T C -0.420 174.373 174.700 0.155 0.000 1.054 113 T CA 0.962 63.178 62.100 0.193 0.000 1.135 113 T CB -1.000 67.968 68.868 0.167 0.000 0.869 113 T HN 0.124 nan 8.240 nan 0.000 0.466 114 P HA 0.063 nan 4.420 nan 0.000 0.219 114 P C 1.693 178.959 177.300 -0.056 0.000 1.150 114 P CA 0.430 63.595 63.100 0.107 0.000 0.814 114 P CB -0.188 31.672 31.700 0.267 0.000 0.787 115 L N -1.331 119.665 121.223 -0.379 0.000 2.095 115 L HA 0.003 4.346 4.340 0.004 0.000 0.204 115 L C 2.146 178.873 176.870 -0.238 0.000 1.080 115 L CA 1.513 55.974 54.840 -0.630 0.000 0.759 115 L CB -1.550 39.654 42.059 -1.425 0.000 0.914 115 L HN 0.051 nan 8.230 nan 0.000 0.439 116 W N 0.977 122.096 121.300 -0.302 0.000 2.333 116 W HA -0.239 4.424 4.660 0.005 0.000 0.316 116 W C 1.341 177.769 176.519 -0.152 0.000 1.215 116 W CA 1.695 58.918 57.345 -0.203 0.000 1.278 116 W CB -0.191 29.172 29.460 -0.161 0.000 1.154 116 W HN 0.261 nan 8.180 nan 0.000 0.486 117 D N 0.924 121.293 120.400 -0.051 0.000 2.403 117 D HA -0.059 4.583 4.640 0.004 0.000 0.227 117 D C 0.497 176.686 176.300 -0.186 0.000 0.995 117 D CA 0.834 54.748 54.000 -0.144 0.000 0.928 117 D CB -0.362 40.434 40.800 -0.005 0.000 0.887 117 D HN -0.064 nan 8.370 nan 0.000 0.529 118 T N 0.934 115.367 114.554 -0.202 0.000 2.940 118 T HA -0.003 4.350 4.350 0.004 0.000 0.309 118 T C 0.145 174.718 174.700 -0.213 0.000 1.056 118 T CA -0.073 61.924 62.100 -0.172 0.000 1.137 118 T CB 0.975 69.745 68.868 -0.164 0.000 0.976 118 T HN -0.027 nan 8.240 nan 0.000 0.547 119 D N 2.516 122.821 120.400 -0.159 0.000 2.396 119 D HA 0.218 4.861 4.640 0.004 0.000 0.225 119 D C 0.748 176.957 176.300 -0.152 0.000 1.121 119 D CA -0.417 53.486 54.000 -0.162 0.000 0.853 119 D CB 0.291 41.019 40.800 -0.120 0.000 1.043 119 D HN 0.387 nan 8.370 nan 0.000 0.500 120 L N 3.487 124.600 121.223 -0.183 0.000 2.610 120 L HA 0.234 4.577 4.340 0.004 0.000 0.232 120 L C 1.891 178.665 176.870 -0.159 0.000 1.149 120 L CA 0.214 54.950 54.840 -0.174 0.000 0.872 120 L CB -0.964 40.974 42.059 -0.202 0.000 0.992 120 L HN 0.741 nan 8.230 nan 0.000 0.447 121 G N 1.255 109.968 108.800 -0.144 0.000 2.672 121 G HA2 -0.490 3.473 3.960 0.004 0.000 0.324 121 G HA3 -0.490 3.473 3.960 0.004 0.000 0.324 121 G C 0.448 175.253 174.900 -0.157 0.000 1.286 121 G CA 0.831 45.853 45.100 -0.131 0.000 1.004 121 G HN 0.444 nan 8.290 nan 0.000 0.548 122 D N 1.184 121.483 120.400 -0.168 0.000 2.388 122 D HA 0.248 4.890 4.640 0.004 0.000 0.221 122 D C 0.780 176.887 176.300 -0.321 0.000 1.133 122 D CA -0.077 53.790 54.000 -0.222 0.000 0.831 122 D CB -0.249 40.435 40.800 -0.193 0.000 0.962 122 D HN 0.356 nan 8.370 nan 0.000 0.502 123 N N -0.666 117.873 118.700 -0.268 0.000 2.424 123 N HA 0.128 4.871 4.740 0.004 0.000 0.257 123 N C 0.355 175.673 175.510 -0.321 0.000 1.250 123 N CA -0.234 52.642 53.050 -0.291 0.000 0.946 123 N CB 0.337 38.720 38.487 -0.173 0.000 1.175 123 N HN 0.159 nan 8.380 nan 0.000 0.477 124 W N 0.327 121.482 121.300 -0.242 0.000 2.381 124 W HA 0.175 4.837 4.660 0.004 0.000 0.301 124 W C 0.564 176.975 176.519 -0.180 0.000 1.205 124 W CA 0.201 57.357 57.345 -0.314 0.000 1.285 124 W CB -0.084 28.809 29.460 -0.945 0.000 1.133 124 W HN 0.366 nan 8.180 nan 0.000 0.521 125 L N -4.076 117.126 121.223 -0.035 0.000 3.041 125 L HA 0.867 5.210 4.340 0.004 0.000 0.278 125 L C -0.507 176.220 176.870 -0.238 0.000 1.051 125 L CA -1.260 53.492 54.840 -0.147 0.000 0.957 125 L CB 0.949 42.931 42.059 -0.130 0.000 1.538 125 L HN -0.224 nan 8.230 nan 0.000 0.393 126 G N -0.292 108.358 108.800 -0.251 0.000 2.513 126 G HA2 0.885 4.848 3.960 0.004 0.000 0.317 126 G HA3 0.885 4.848 3.960 0.004 0.000 0.317 126 G C -1.133 173.617 174.900 -0.250 0.000 1.277 126 G CA -0.069 44.885 45.100 -0.244 0.000 0.955 126 G HN 1.168 nan 8.290 nan 0.000 0.484 127 A N 0.521 123.197 122.820 -0.241 0.000 2.602 127 A HA 0.701 5.023 4.320 0.004 0.000 0.290 127 A C -0.867 176.769 177.584 0.085 0.000 1.114 127 A CA -0.551 51.395 52.037 -0.151 0.000 0.683 127 A CB 0.967 19.673 19.000 -0.491 0.000 1.281 127 A HN 1.021 nan 8.150 nan 0.000 0.416 128 C N 0.762 120.171 119.300 0.182 0.000 2.365 128 C HA 0.569 5.031 4.460 0.004 0.000 0.351 128 C C 0.641 175.814 174.990 0.304 0.000 1.240 128 C CA -0.389 58.772 59.018 0.238 0.000 2.062 128 C CB -0.264 27.599 27.740 0.205 0.000 2.387 128 C HN 0.623 nan 8.230 nan 0.000 0.537 129 I N 2.738 123.449 120.570 0.235 0.000 2.754 129 I HA 0.040 4.212 4.170 0.004 0.000 0.285 129 I C 0.458 176.663 176.117 0.147 0.000 1.166 129 I CA 0.809 62.233 61.300 0.208 0.000 1.417 129 I CB 0.313 38.283 38.000 -0.050 0.000 1.382 129 I HN 0.609 nan 8.210 nan 0.000 0.588 130 D N 6.342 126.869 120.400 0.212 0.000 2.373 130 D HA 0.221 4.863 4.640 0.004 0.000 0.227 130 D C 0.760 177.090 176.300 0.051 0.000 1.091 130 D CA -0.294 53.789 54.000 0.137 0.000 0.840 130 D CB 1.379 42.305 40.800 0.211 0.000 1.060 130 D HN 0.412 nan 8.370 nan 0.000 0.502 131 L N 3.516 124.699 121.223 -0.066 0.000 2.109 131 L HA -0.076 4.267 4.340 0.004 0.000 0.207 131 L C 2.205 179.005 176.870 -0.117 0.000 1.086 131 L CA 0.492 55.230 54.840 -0.169 0.000 0.760 131 L CB -0.370 41.387 42.059 -0.504 0.000 0.910 131 L HN 0.418 nan 8.230 nan 0.000 0.437 132 F N 0.733 120.573 119.950 -0.183 0.000 2.126 132 F HA -0.217 4.313 4.527 0.004 0.000 0.299 132 F C 2.184 177.874 175.800 -0.184 0.000 1.096 132 F CA 1.646 59.556 58.000 -0.150 0.000 1.255 132 F CB -0.138 38.771 39.000 -0.152 0.000 0.997 132 F HN -0.256 nan 8.300 nan 0.000 0.479 133 V N -0.091 119.749 119.914 -0.123 0.000 2.346 133 V HA -0.198 3.925 4.120 0.004 0.000 0.244 133 V C 2.236 178.190 176.094 -0.234 0.000 1.037 133 V CA 1.835 63.912 62.300 -0.372 0.000 1.029 133 V CB -0.617 30.722 31.823 -0.807 0.000 0.663 133 V HN 0.258 nan 8.190 nan 0.000 0.454 134 E N 1.483 121.636 120.200 -0.079 0.000 2.160 134 E HA -0.238 4.114 4.350 0.004 0.000 0.195 134 E C 2.126 178.746 176.600 0.033 0.000 0.991 134 E CA 1.359 57.803 56.400 0.073 0.000 0.810 134 E CB -0.227 29.596 29.700 0.206 0.000 0.742 134 E HN 0.697 nan 8.360 nan 0.000 0.466 135 R N 0.158 120.626 120.500 -0.055 0.000 2.426 135 R HA 0.125 4.468 4.340 0.004 0.000 0.263 135 R C 0.505 176.737 176.300 -0.114 0.000 0.961 135 R CA -0.038 56.027 56.100 -0.059 0.000 1.086 135 R CB -0.013 30.277 30.300 -0.018 0.000 1.186 135 R HN 0.053 nan 8.270 nan 0.000 0.537 136 Q N 2.369 122.091 119.800 -0.131 0.000 3.091 136 Q HA 0.057 4.399 4.340 0.004 0.000 0.301 136 Q C -0.715 175.285 176.000 0.001 0.000 1.337 136 Q CA -0.215 55.520 55.803 -0.115 0.000 1.083 136 Q CB 0.439 29.082 28.738 -0.157 0.000 1.477 136 Q HN 0.278 nan 8.270 nan 0.000 0.537 137 E N 0.202 120.396 120.200 -0.010 0.000 3.495 137 E HA -0.236 4.117 4.350 0.004 0.000 0.272 137 E C 0.692 177.322 176.600 0.049 0.000 0.845 137 E CA 1.622 58.030 56.400 0.012 0.000 0.974 137 E CB 0.123 29.817 29.700 -0.009 0.000 0.919 137 E HN 0.939 nan 8.360 nan 0.000 0.556 138 G N 3.687 112.524 108.800 0.062 0.000 2.225 138 G HA2 -0.394 3.569 3.960 0.004 0.000 0.254 138 G HA3 -0.394 3.569 3.960 0.004 0.000 0.254 138 G C 0.498 175.451 174.900 0.088 0.000 0.988 138 G CA 0.580 45.719 45.100 0.065 0.000 0.625 138 G HN 0.677 nan 8.290 nan 0.000 0.527 139 Y N 1.376 121.695 120.300 0.031 0.000 2.153 139 Y HA 0.141 4.694 4.550 0.005 0.000 0.289 139 Y C 2.697 178.645 175.900 0.080 0.000 1.119 139 Y CA 2.404 60.536 58.100 0.054 0.000 1.116 139 Y CB -0.373 38.119 38.460 0.054 0.000 1.004 139 Y HN 0.213 nan 8.280 nan 0.000 0.501 140 K N -0.003 120.463 120.400 0.110 0.000 2.189 140 K HA -0.330 3.993 4.320 0.004 0.000 0.207 140 K C 1.742 178.337 176.600 -0.008 0.000 1.046 140 K CA 2.288 58.639 56.287 0.107 0.000 0.928 140 K CB -0.121 32.515 32.500 0.227 0.000 0.720 140 K HN 0.418 nan 8.250 nan 0.000 0.458 141 Q N 0.261 120.050 119.800 -0.019 0.000 2.311 141 Q HA 0.002 4.344 4.340 0.004 0.000 0.203 141 Q C 1.534 177.510 176.000 -0.040 0.000 0.954 141 Q CA 1.027 56.826 55.803 -0.007 0.000 0.885 141 Q CB 0.222 28.971 28.738 0.018 0.000 0.963 141 Q HN 0.248 nan 8.270 nan 0.000 0.471 142 K N 0.464 120.780 120.400 -0.141 0.000 2.209 142 K HA -0.074 4.249 4.320 0.004 0.000 0.204 142 K C 1.343 177.936 176.600 -0.012 0.000 1.048 142 K CA 1.031 57.251 56.287 -0.111 0.000 0.940 142 K CB -0.063 32.302 32.500 -0.225 0.000 0.729 142 K HN 0.404 nan 8.250 nan 0.000 0.451 143 I N -3.715 116.790 120.570 -0.108 0.000 3.861 143 I HA 0.293 4.466 4.170 0.004 0.000 0.329 143 I C 0.731 176.756 176.117 -0.153 0.000 1.321 143 I CA 0.196 61.376 61.300 -0.200 0.000 1.126 143 I CB 0.288 38.256 38.000 -0.054 0.000 1.018 143 I HN 0.135 nan 8.210 nan 0.000 0.407 144 G N 1.520 110.364 108.800 0.073 0.000 2.175 144 G HA2 -0.238 3.725 3.960 0.004 0.000 0.244 144 G HA3 -0.238 3.725 3.960 0.004 0.000 0.244 144 G C 0.129 175.068 174.900 0.065 0.000 0.982 144 G CA -0.004 45.166 45.100 0.116 0.000 0.641 144 G HN 0.394 nan 8.290 nan 0.000 0.527 145 M N 0.865 120.491 119.600 0.043 0.000 2.255 145 M HA 0.607 5.090 4.480 0.004 0.000 0.336 145 M C 0.799 177.128 176.300 0.049 0.000 1.135 145 M CA 0.228 55.557 55.300 0.048 0.000 1.145 145 M CB 1.286 33.931 32.600 0.074 0.000 1.473 145 M HN 0.420 nan 8.290 nan 0.000 0.462 146 A N 0.779 123.618 122.820 0.033 0.000 2.279 146 A HA 0.222 4.545 4.320 0.004 0.000 0.303 146 A C 0.495 178.092 177.584 0.021 0.000 1.108 146 A CA -0.530 51.520 52.037 0.023 0.000 0.830 146 A CB 0.484 19.486 19.000 0.003 0.000 1.106 146 A HN 0.946 nan 8.150 nan 0.000 0.493 147 D N 1.100 121.525 120.400 0.042 0.000 2.221 147 D HA -0.088 4.555 4.640 0.004 0.000 0.204 147 D C 1.676 177.969 176.300 -0.011 0.000 0.982 147 D CA 2.153 56.210 54.000 0.096 0.000 0.857 147 D CB -0.058 40.824 40.800 0.138 0.000 0.934 147 D HN 0.568 nan 8.370 nan 0.000 0.475 148 G N -0.790 107.938 108.800 -0.120 0.000 2.623 148 G HA2 -0.042 3.921 3.960 0.004 0.000 0.214 148 G HA3 -0.042 3.921 3.960 0.004 0.000 0.214 148 G C 0.317 174.817 174.900 -0.667 0.000 1.138 148 G CA -0.184 44.717 45.100 -0.333 0.000 0.794 148 G HN 0.273 nan 8.290 nan 0.000 0.535 149 E N 0.097 120.077 120.200 -0.366 0.000 2.259 149 E HA 0.320 4.672 4.350 0.004 0.000 0.281 149 E C -1.178 175.307 176.600 -0.192 0.000 1.027 149 E CA -0.399 55.849 56.400 -0.253 0.000 0.838 149 E CB 0.934 30.617 29.700 -0.029 0.000 1.066 149 E HN 0.414 nan 8.360 nan 0.000 0.401 150 Y N 1.747 122.197 120.300 0.249 0.000 2.326 150 Y HA 0.134 4.687 4.550 0.005 0.000 0.337 150 Y C -0.146 175.983 175.900 0.383 0.000 1.023 150 Y CA -1.182 57.059 58.100 0.235 0.000 1.143 150 Y CB 0.713 39.154 38.460 -0.033 0.000 1.183 150 Y HN 0.536 nan 8.280 nan 0.000 0.485 151 Y N 5.860 126.369 120.300 0.349 0.000 2.465 151 Y HA 0.174 4.726 4.550 0.004 0.000 0.331 151 Y C -0.504 175.527 175.900 0.218 0.000 1.102 151 Y CA -1.156 57.042 58.100 0.163 0.000 1.358 151 Y CB -0.009 38.510 38.460 0.097 0.000 1.213 151 Y HN 0.480 nan 8.280 nan 0.000 0.525 152 F N 4.285 124.281 119.950 0.076 0.000 2.523 152 F HA 0.478 5.008 4.527 0.004 0.000 0.329 152 F C -0.445 175.428 175.800 0.121 0.000 1.061 152 F CA -1.324 56.776 58.000 0.166 0.000 0.967 152 F CB 0.847 39.937 39.000 0.150 0.000 1.218 152 F HN 0.429 nan 8.300 nan 0.000 0.480 153 N N 0.981 119.958 118.700 0.461 0.000 2.518 153 N HA 0.312 5.055 4.740 0.004 0.000 0.283 153 N C -0.004 175.782 175.510 0.461 0.000 1.119 153 N CA 0.069 53.337 53.050 0.362 0.000 0.983 153 N CB 1.900 40.575 38.487 0.312 0.000 1.139 153 N HN 0.941 nan 8.380 nan 0.000 0.465 154 A N 2.494 125.524 122.820 0.350 0.000 2.370 154 A HA 0.236 4.559 4.320 0.004 0.000 0.238 154 A C 1.495 179.258 177.584 0.298 0.000 1.289 154 A CA 0.187 52.423 52.037 0.332 0.000 0.885 154 A CB -0.320 18.809 19.000 0.215 0.000 0.961 154 A HN 0.772 nan 8.150 nan 0.000 0.499 155 G N -1.000 107.957 108.800 0.262 0.000 2.511 155 G HA2 0.290 4.252 3.960 0.004 0.000 0.217 155 G HA3 0.290 4.252 3.960 0.004 0.000 0.217 155 G C 0.288 175.182 174.900 -0.010 0.000 1.133 155 G CA 0.825 45.948 45.100 0.038 0.000 0.792 155 G HN 0.311 nan 8.290 nan 0.000 0.539 156 V N 0.823 120.792 119.914 0.093 0.000 2.569 156 V HA 0.590 4.712 4.120 0.004 0.000 0.301 156 V C -0.892 175.265 176.094 0.105 0.000 1.044 156 V CA -0.584 61.760 62.300 0.075 0.000 0.874 156 V CB 1.889 33.752 31.823 0.067 0.000 1.002 156 V HN 0.133 nan 8.190 nan 0.000 0.424 157 L N 5.343 126.626 121.223 0.099 0.000 2.493 157 L HA 0.548 4.891 4.340 0.004 0.000 0.265 157 L C -1.290 175.557 176.870 -0.038 0.000 0.954 157 L CA -0.618 54.234 54.840 0.021 0.000 0.844 157 L CB 2.393 44.482 42.059 0.050 0.000 1.302 157 L HN 0.444 nan 8.230 nan 0.000 0.405 158 L N 4.658 125.814 121.223 -0.113 0.000 2.264 158 L HA 0.539 4.881 4.340 0.004 0.000 0.287 158 L C -0.503 176.232 176.870 -0.225 0.000 1.039 158 L CA 0.167 54.919 54.840 -0.146 0.000 0.829 158 L CB 0.653 42.607 42.059 -0.175 0.000 1.211 158 L HN 0.379 nan 8.230 nan 0.000 0.427 159 I N 4.261 124.661 120.570 -0.282 0.000 2.353 159 I HA 0.248 4.420 4.170 0.004 0.000 0.293 159 I C 0.332 176.184 176.117 -0.442 0.000 0.992 159 I CA -0.595 60.423 61.300 -0.471 0.000 1.268 159 I CB 1.302 38.835 38.000 -0.780 0.000 1.387 159 I HN 0.536 nan 8.210 nan 0.000 0.478 160 N N 7.169 125.637 118.700 -0.387 0.000 2.968 160 N HA 0.125 4.868 4.740 0.004 0.000 0.271 160 N C 0.856 176.232 175.510 -0.222 0.000 1.174 160 N CA 0.170 53.071 53.050 -0.247 0.000 1.096 160 N CB 0.357 38.760 38.487 -0.140 0.000 1.403 160 N HN 0.681 nan 8.380 nan 0.000 0.522 161 L N 1.715 122.775 121.223 -0.271 0.000 2.013 161 L HA -0.241 4.102 4.340 0.004 0.000 0.212 161 L C 2.341 179.234 176.870 0.038 0.000 1.073 161 L CA 1.459 56.209 54.840 -0.149 0.000 0.753 161 L CB -0.192 41.783 42.059 -0.139 0.000 0.890 161 L HN 0.523 nan 8.230 nan 0.000 0.432 162 K N 0.437 120.832 120.400 -0.009 0.000 2.089 162 K HA -0.296 4.027 4.320 0.004 0.000 0.210 162 K C 2.189 178.828 176.600 0.065 0.000 1.048 162 K CA 2.045 58.341 56.287 0.015 0.000 0.926 162 K CB -0.087 32.393 32.500 -0.033 0.000 0.714 162 K HN 0.161 nan 8.250 nan 0.000 0.448 163 K N -0.728 119.725 120.400 0.088 0.000 2.103 163 K HA -0.132 4.191 4.320 0.004 0.000 0.204 163 K C 1.755 178.581 176.600 0.377 0.000 1.052 163 K CA 1.195 57.553 56.287 0.117 0.000 0.945 163 K CB -0.146 32.327 32.500 -0.046 0.000 0.722 163 K HN 0.203 nan 8.250 nan 0.000 0.443 164 W N 1.687 123.082 121.300 0.158 0.000 2.358 164 W HA -0.027 4.635 4.660 0.005 0.000 0.303 164 W C 2.078 178.725 176.519 0.213 0.000 1.208 164 W CA 0.884 58.392 57.345 0.273 0.000 1.274 164 W CB -0.279 29.283 29.460 0.171 0.000 1.138 164 W HN 0.058 nan 8.180 nan 0.000 0.515 165 R N -0.059 120.645 120.500 0.341 0.000 2.193 165 R HA -0.096 4.247 4.340 0.004 0.000 0.229 165 R C 2.022 178.392 176.300 0.117 0.000 1.110 165 R CA 0.981 57.197 56.100 0.194 0.000 0.988 165 R CB -0.307 30.065 30.300 0.120 0.000 0.871 165 R HN 0.249 nan 8.270 nan 0.000 0.458 166 R N -0.688 119.863 120.500 0.086 0.000 2.119 166 R HA 0.023 4.366 4.340 0.004 0.000 0.222 166 R C 0.565 176.729 176.300 -0.227 0.000 1.088 166 R CA 0.747 56.782 56.100 -0.108 0.000 0.984 166 R CB 0.063 30.225 30.300 -0.229 0.000 0.884 166 R HN 0.301 nan 8.270 nan 0.000 0.447 167 H N -0.518 118.647 119.070 0.159 0.000 2.595 167 H HA 0.108 4.667 4.556 0.004 0.000 0.346 167 H C -0.728 174.665 175.328 0.109 0.000 1.181 167 H CA -0.706 55.432 56.048 0.150 0.000 1.242 167 H CB 1.514 31.421 29.762 0.241 0.000 1.652 167 H HN -0.127 nan 8.280 nan 0.000 0.548 168 D N 2.259 122.783 120.400 0.207 0.000 2.639 168 D HA 0.057 4.700 4.640 0.004 0.000 0.233 168 D C 1.260 177.621 176.300 0.102 0.000 1.161 168 D CA -0.330 53.756 54.000 0.143 0.000 1.003 168 D CB -0.230 40.641 40.800 0.117 0.000 1.034 168 D HN 0.316 nan 8.370 nan 0.000 0.514 169 I N 1.488 122.104 120.570 0.076 0.000 2.248 169 I HA -0.248 3.925 4.170 0.004 0.000 0.248 169 I C 2.001 178.149 176.117 0.051 0.000 1.107 169 I CA 0.951 62.224 61.300 -0.045 0.000 1.373 169 I CB -1.041 36.873 38.000 -0.143 0.000 1.055 169 I HN 0.345 nan 8.210 nan 0.000 0.418 170 F N 1.669 121.645 119.950 0.042 0.000 2.259 170 F HA -0.182 4.348 4.527 0.004 0.000 0.298 170 F C 2.553 178.414 175.800 0.102 0.000 1.088 170 F CA 1.528 59.592 58.000 0.107 0.000 1.358 170 F CB -0.059 39.002 39.000 0.101 0.000 1.040 170 F HN -0.077 nan 8.300 nan 0.000 0.505 171 K N 0.091 120.457 120.400 -0.057 0.000 2.116 171 K HA -0.100 4.223 4.320 0.004 0.000 0.203 171 K C 1.968 178.491 176.600 -0.128 0.000 1.052 171 K CA 1.293 57.498 56.287 -0.137 0.000 0.952 171 K CB -0.067 32.434 32.500 0.001 0.000 0.729 171 K HN 0.297 nan 8.250 nan 0.000 0.446 172 M N 0.057 119.602 119.600 -0.093 0.000 2.296 172 M HA -0.095 4.387 4.480 0.004 0.000 0.265 172 M C 2.068 178.299 176.300 -0.115 0.000 1.064 172 M CA 1.142 56.382 55.300 -0.100 0.000 1.109 172 M CB 0.139 32.646 32.600 -0.155 0.000 1.396 172 M HN 0.019 nan 8.290 nan 0.000 0.430 173 S N -0.284 115.320 115.700 -0.161 0.000 2.371 173 S HA -0.113 4.359 4.470 0.004 0.000 0.224 173 S C 2.023 176.553 174.600 -0.118 0.000 1.029 173 S CA 0.992 59.102 58.200 -0.151 0.000 0.978 173 S CB -0.334 62.824 63.200 -0.070 0.000 0.833 173 S HN 0.539 nan 8.310 nan 0.000 0.466 174 C N 1.753 120.951 119.300 -0.171 0.000 2.432 174 C HA -0.058 4.404 4.460 0.004 0.000 0.277 174 C C 2.617 177.583 174.990 -0.039 0.000 1.249 174 C CA 0.580 59.543 59.018 -0.092 0.000 1.725 174 C CB -1.235 26.355 27.740 -0.250 0.000 2.028 174 C HN 0.633 nan 8.230 nan 0.000 0.477 175 E N -0.972 119.203 120.200 -0.040 0.000 2.038 175 E HA -0.288 4.064 4.350 0.004 0.000 0.195 175 E C 1.884 178.503 176.600 0.032 0.000 1.000 175 E CA 1.764 58.159 56.400 -0.009 0.000 0.803 175 E CB -0.258 29.441 29.700 -0.001 0.000 0.750 175 E HN 0.812 nan 8.360 nan 0.000 0.448 176 W N 0.999 122.236 121.300 -0.104 0.000 2.335 176 W HA -0.222 4.441 4.660 0.004 0.000 0.311 176 W C 2.075 178.586 176.519 -0.013 0.000 1.213 176 W CA 1.360 58.681 57.345 -0.040 0.000 1.274 176 W CB -0.278 29.095 29.460 -0.144 0.000 1.148 176 W HN -0.166 nan 8.180 nan 0.000 0.498 177 V N 0.746 120.751 119.914 0.151 0.000 2.828 177 V HA -0.247 3.876 4.120 0.004 0.000 0.260 177 V C 1.872 177.917 176.094 -0.083 0.000 1.101 177 V CA 2.164 64.459 62.300 -0.008 0.000 1.123 177 V CB -0.889 30.793 31.823 -0.235 0.000 0.704 177 V HN 0.174 nan 8.190 nan 0.000 0.493 178 E N -0.119 120.028 120.200 -0.089 0.000 2.276 178 E HA -0.096 4.257 4.350 0.004 0.000 0.193 178 E C 2.095 178.578 176.600 -0.196 0.000 0.983 178 E CA 0.688 57.026 56.400 -0.103 0.000 0.861 178 E CB 0.033 29.692 29.700 -0.069 0.000 0.817 178 E HN 0.612 nan 8.360 nan 0.000 0.485 179 Q N -1.198 118.428 119.800 -0.291 0.000 2.096 179 Q HA -0.016 4.326 4.340 0.004 0.000 0.197 179 Q C 0.410 175.976 176.000 -0.725 0.000 0.964 179 Q CA 1.166 56.666 55.803 -0.506 0.000 0.838 179 Q CB 0.093 28.485 28.738 -0.576 0.000 0.906 179 Q HN 0.338 nan 8.270 nan 0.000 0.444 180 Y N -0.723 119.159 120.300 -0.697 0.000 2.681 180 Y HA 0.247 4.800 4.550 0.005 0.000 0.267 180 Y C 1.101 176.780 175.900 -0.368 0.000 1.166 180 Y CA -0.387 57.327 58.100 -0.643 0.000 1.209 180 Y CB 0.459 38.239 38.460 -1.134 0.000 1.161 180 Y HN -0.021 nan 8.280 nan 0.000 0.534 181 K N 0.945 121.257 120.400 -0.147 0.000 2.103 181 K HA -0.143 4.180 4.320 0.004 0.000 0.207 181 K C 0.179 176.765 176.600 -0.022 0.000 1.048 181 K CA 1.779 58.034 56.287 -0.054 0.000 0.930 181 K CB -0.109 32.361 32.500 -0.050 0.000 0.716 181 K HN 0.113 nan 8.250 nan 0.000 0.444 182 D N -0.231 120.139 120.400 -0.051 0.000 2.889 182 D HA 0.055 4.698 4.640 0.004 0.000 0.243 182 D C 0.368 176.662 176.300 -0.011 0.000 1.270 182 D CA 0.143 54.127 54.000 -0.028 0.000 0.838 182 D CB 0.754 41.526 40.800 -0.046 0.000 1.040 182 D HN 0.089 nan 8.370 nan 0.000 0.480 183 V N -0.718 119.207 119.914 0.019 0.000 3.062 183 V HA 0.066 4.189 4.120 0.004 0.000 0.230 183 V C 0.118 176.282 176.094 0.117 0.000 1.664 183 V CA -0.206 62.123 62.300 0.049 0.000 1.076 183 V CB -0.105 31.734 31.823 0.026 0.000 1.030 183 V HN 0.165 nan 8.190 nan 0.000 0.437 184 M N 0.897 120.581 119.600 0.140 0.000 2.252 184 M HA 0.288 4.771 4.480 0.004 0.000 0.329 184 M C 0.256 176.660 176.300 0.175 0.000 1.101 184 M CA 1.062 56.513 55.300 0.252 0.000 1.117 184 M CB 0.536 33.321 32.600 0.309 0.000 1.563 184 M HN 0.323 nan 8.290 nan 0.000 0.445 185 Q N 0.731 120.601 119.800 0.117 0.000 2.081 185 Q HA 0.200 4.543 4.340 0.004 0.000 0.220 185 Q C -0.490 175.179 176.000 -0.553 0.000 0.775 185 Q CA 0.134 55.760 55.803 -0.295 0.000 0.983 185 Q CB 0.781 29.173 28.738 -0.576 0.000 1.188 185 Q HN 0.916 nan 8.270 nan 0.000 0.458 186 Y N 0.571 120.973 120.300 0.169 0.000 2.682 186 Y HA 0.231 4.783 4.550 0.004 0.000 0.251 186 Y C 0.409 176.367 175.900 0.096 0.000 1.172 186 Y CA -0.501 57.665 58.100 0.110 0.000 1.186 186 Y CB 0.576 39.105 38.460 0.115 0.000 1.216 186 Y HN -0.008 nan 8.280 nan 0.000 0.540 187 Q N 0.408 120.343 119.800 0.224 0.000 1.520 187 Q HA -0.358 3.984 4.340 0.004 0.000 0.380 187 Q C 1.210 177.263 176.000 0.089 0.000 0.930 187 Q CA 1.539 57.459 55.803 0.195 0.000 0.725 187 Q CB -1.123 27.646 28.738 0.052 0.000 4.230 187 Q HN 0.578 nan 8.270 nan 0.000 0.635 188 D N 0.583 120.852 120.400 -0.219 0.000 2.239 188 D HA -0.255 4.387 4.640 0.004 0.000 0.202 188 D C 1.522 177.752 176.300 -0.117 0.000 0.993 188 D CA 2.084 55.978 54.000 -0.177 0.000 0.874 188 D CB -0.322 40.239 40.800 -0.397 0.000 0.922 188 D HN 0.579 nan 8.370 nan 0.000 0.464 189 E N 0.638 120.809 120.200 -0.049 0.000 2.150 189 E HA -0.162 4.190 4.350 0.004 0.000 0.193 189 E C 1.425 177.926 176.600 -0.164 0.000 0.985 189 E CA 1.027 57.400 56.400 -0.045 0.000 0.814 189 E CB 0.168 29.940 29.700 0.121 0.000 0.752 189 E HN 0.136 nan 8.360 nan 0.000 0.466 190 D N 0.300 120.697 120.400 -0.003 0.000 2.123 190 D HA -0.086 4.557 4.640 0.004 0.000 0.200 190 D C 2.035 177.898 176.300 -0.728 0.000 0.976 190 D CA 0.757 54.724 54.000 -0.056 0.000 0.831 190 D CB -0.075 40.921 40.800 0.327 0.000 0.974 190 D HN 0.288 nan 8.370 nan 0.000 0.469 191 I N 0.869 121.035 120.570 -0.674 0.000 2.163 191 I HA -0.267 3.905 4.170 0.004 0.000 0.243 191 I C 2.420 177.879 176.117 -1.097 0.000 1.085 191 I CA 0.864 61.530 61.300 -1.057 0.000 1.347 191 I CB -0.248 37.474 38.000 -0.463 0.000 1.044 191 I HN -0.019 nan 8.210 nan 0.000 0.408 192 L N 0.205 121.010 121.223 -0.696 0.000 2.046 192 L HA -0.224 4.118 4.340 0.004 0.000 0.208 192 L C 2.372 178.856 176.870 -0.643 0.000 1.077 192 L CA 1.350 55.842 54.840 -0.580 0.000 0.747 192 L CB -0.851 41.199 42.059 -0.015 0.000 0.896 192 L HN 0.355 nan 8.230 nan 0.000 0.432 193 N N 0.324 118.523 118.700 -0.835 0.000 2.106 193 N HA -0.127 4.615 4.740 0.004 0.000 0.188 193 N C 1.864 177.006 175.510 -0.614 0.000 1.029 193 N CA 1.637 54.187 53.050 -0.834 0.000 0.848 193 N CB -0.288 37.518 38.487 -1.135 0.000 1.007 193 N HN 0.381 nan 8.380 nan 0.000 0.423 194 G N 1.855 110.139 108.800 -0.861 0.000 2.421 194 G HA2 -0.162 3.801 3.960 0.004 0.000 0.216 194 G HA3 -0.162 3.801 3.960 0.004 0.000 0.216 194 G C 1.747 176.242 174.900 -0.676 0.000 1.171 194 G CA 0.312 44.975 45.100 -0.729 0.000 0.775 194 G HN 0.179 nan 8.290 nan 0.000 0.543 195 L N -0.773 119.800 121.223 -1.082 0.000 2.083 195 L HA 0.026 4.368 4.340 0.004 0.000 0.209 195 L C 1.886 178.278 176.870 -0.797 0.000 1.083 195 L CA 0.791 55.012 54.840 -1.032 0.000 0.752 195 L CB -0.229 40.889 42.059 -1.569 0.000 0.899 195 L HN 0.165 nan 8.230 nan 0.000 0.433 196 F N -0.259 119.412 119.950 -0.466 0.000 2.654 196 F HA 0.157 4.686 4.527 0.004 0.000 0.303 196 F C 0.983 176.756 175.800 -0.045 0.000 1.099 196 F CA -1.296 56.502 58.000 -0.336 0.000 1.270 196 F CB -0.705 38.124 39.000 -0.285 0.000 1.024 196 F HN -0.018 nan 8.300 nan 0.000 0.548 197 K N 0.004 120.440 120.400 0.060 0.000 2.524 197 K HA 0.345 4.667 4.320 0.004 0.000 0.279 197 K C 1.235 177.906 176.600 0.117 0.000 0.993 197 K CA 0.803 57.141 56.287 0.084 0.000 1.030 197 K CB 0.095 32.602 32.500 0.012 0.000 0.891 197 K HN 0.316 nan 8.250 nan 0.000 0.488 198 G N 1.780 110.651 108.800 0.117 0.000 2.199 198 G HA2 -0.248 3.715 3.960 0.004 0.000 0.254 198 G HA3 -0.248 3.715 3.960 0.004 0.000 0.254 198 G C 0.486 175.451 174.900 0.109 0.000 0.982 198 G CA -0.023 45.136 45.100 0.097 0.000 0.632 198 G HN 1.055 nan 8.290 nan 0.000 0.529 199 G N -0.659 108.239 108.800 0.163 0.000 4.543 199 G HA2 0.581 4.544 3.960 0.004 0.000 0.286 199 G HA3 0.581 4.544 3.960 0.004 0.000 0.286 199 G C -0.410 174.546 174.900 0.094 0.000 1.112 199 G CA 0.492 45.690 45.100 0.164 0.000 0.870 199 G HN 0.927 nan 8.290 nan 0.000 0.540 200 V N 0.418 120.298 119.914 -0.055 0.000 2.555 200 V HA 0.403 4.525 4.120 0.004 0.000 0.302 200 V C -0.173 175.635 176.094 -0.476 0.000 1.038 200 V CA -0.798 61.341 62.300 -0.270 0.000 0.887 200 V CB 1.812 33.425 31.823 -0.351 0.000 0.991 200 V HN 0.277 nan 8.190 nan 0.000 0.434 201 C N 4.393 123.456 119.300 -0.394 0.000 2.350 201 C HA 0.625 5.087 4.460 0.004 0.000 0.348 201 C C -0.323 174.458 174.990 -0.348 0.000 1.260 201 C CA -0.824 58.019 59.018 -0.291 0.000 1.966 201 C CB -0.234 27.408 27.740 -0.163 0.000 2.380 201 C HN 0.745 nan 8.230 nan 0.000 0.535 202 Y N 1.402 121.721 120.300 0.032 0.000 2.361 202 Y HA 0.596 5.149 4.550 0.004 0.000 0.332 202 Y C 0.549 176.475 175.900 0.043 0.000 1.101 202 Y CA -0.427 57.703 58.100 0.050 0.000 1.137 202 Y CB 0.882 39.405 38.460 0.104 0.000 1.207 202 Y HN 0.782 nan 8.280 nan 0.000 0.463 203 A N 2.081 125.030 122.820 0.216 0.000 2.322 203 A HA 0.490 4.812 4.320 0.004 0.000 0.327 203 A C -0.592 177.121 177.584 0.216 0.000 1.134 203 A CA -0.984 51.174 52.037 0.200 0.000 0.831 203 A CB 0.788 19.901 19.000 0.187 0.000 1.288 203 A HN 0.838 nan 8.150 nan 0.000 0.472 204 N N -0.100 118.734 118.700 0.224 0.000 2.416 204 N HA 0.052 4.795 4.740 0.004 0.000 0.246 204 N C 0.950 176.526 175.510 0.110 0.000 1.260 204 N CA 0.735 53.854 53.050 0.114 0.000 0.897 204 N CB 0.575 39.094 38.487 0.053 0.000 1.110 204 N HN 0.412 nan 8.380 nan 0.000 0.439 205 S N 1.022 116.746 115.700 0.040 0.000 2.595 205 S HA -0.103 4.369 4.470 0.004 0.000 0.235 205 S C 1.512 176.165 174.600 0.089 0.000 0.974 205 S CA 0.381 58.625 58.200 0.073 0.000 0.942 205 S CB -0.421 62.801 63.200 0.037 0.000 0.766 205 S HN 0.655 nan 8.310 nan 0.000 0.536 206 R N 0.399 120.849 120.500 -0.083 0.000 2.189 206 R HA 0.059 4.401 4.340 0.004 0.000 0.218 206 R C 0.822 176.947 176.300 -0.292 0.000 1.074 206 R CA 1.079 57.021 56.100 -0.264 0.000 0.991 206 R CB -0.565 29.442 30.300 -0.489 0.000 0.883 206 R HN 0.385 nan 8.270 nan 0.000 0.457 207 F N 0.531 120.538 119.950 0.095 0.000 2.732 207 F HA 0.263 4.793 4.527 0.005 0.000 0.303 207 F C 0.477 176.346 175.800 0.115 0.000 1.110 207 F CA -0.380 57.678 58.000 0.097 0.000 1.355 207 F CB 0.389 39.435 39.000 0.077 0.000 1.081 207 F HN 0.073 nan 8.300 nan 0.000 0.565 208 N N 0.140 118.994 118.700 0.257 0.000 2.725 208 N HA -0.016 4.726 4.740 0.004 0.000 0.225 208 N C -1.405 174.247 175.510 0.236 0.000 1.465 208 N CA -0.276 52.917 53.050 0.238 0.000 0.830 208 N CB -0.309 38.310 38.487 0.221 0.000 1.460 208 N HN -0.058 nan 8.380 nan 0.000 0.538 209 F N 2.345 122.331 119.950 0.061 0.000 2.462 209 F HA 0.419 4.948 4.527 0.003 0.000 0.360 209 F C 0.448 176.253 175.800 0.010 0.000 1.134 209 F CA 0.111 58.121 58.000 0.015 0.000 1.148 209 F CB 0.255 39.255 39.000 -0.000 0.000 1.147 209 F HN 0.187 nan 8.300 nan 0.000 0.550 210 M N 7.027 126.433 119.600 -0.324 0.000 2.811 210 M HA 0.348 4.830 4.480 0.004 0.000 0.303 210 M C -1.464 174.619 176.300 -0.361 0.000 1.227 210 M CA -1.734 53.390 55.300 -0.292 0.000 0.874 210 M CB 1.175 33.660 32.600 -0.192 0.000 1.681 210 M HN 0.177 nan 8.290 nan 0.000 0.500 211 P HA -0.136 nan 4.420 nan 0.000 0.215 211 P C 1.026 178.302 177.300 -0.041 0.000 1.157 211 P CA 1.676 64.712 63.100 -0.105 0.000 0.874 211 P CB -0.067 31.583 31.700 -0.083 0.000 0.790 212 T N -0.966 113.551 114.554 -0.062 0.000 2.788 212 T HA -0.137 4.215 4.350 0.004 0.000 0.268 212 T C 1.621 176.242 174.700 -0.131 0.000 1.044 212 T CA 1.254 63.346 62.100 -0.013 0.000 1.139 212 T CB -0.878 67.980 68.868 -0.017 0.000 0.867 212 T HN 0.223 nan 8.240 nan 0.000 0.454 213 N N 0.182 118.699 118.700 -0.305 0.000 2.106 213 N HA -0.110 4.632 4.740 0.004 0.000 0.188 213 N C 1.753 177.051 175.510 -0.354 0.000 1.029 213 N CA 1.215 54.024 53.050 -0.401 0.000 0.848 213 N CB -0.325 37.810 38.487 -0.587 0.000 1.007 213 N HN 0.442 nan 8.380 nan 0.000 0.423 214 Y N 2.204 122.104 120.300 -0.667 0.000 2.049 214 Y HA -0.253 4.299 4.550 0.003 0.000 0.277 214 Y C 2.535 178.407 175.900 -0.046 0.000 1.143 214 Y CA 2.041 59.925 58.100 -0.360 0.000 1.115 214 Y CB -0.686 37.613 38.460 -0.268 0.000 0.975 214 Y HN 0.059 nan 8.280 nan 0.000 0.487 215 A N 0.017 122.931 122.820 0.157 0.000 1.971 215 A HA -0.275 4.048 4.320 0.004 0.000 0.222 215 A C 2.065 179.694 177.584 0.076 0.000 1.182 215 A CA 2.136 54.258 52.037 0.143 0.000 0.649 215 A CB -1.595 17.552 19.000 0.244 0.000 0.818 215 A HN 0.594 nan 8.150 nan 0.000 0.458 216 F N -0.726 119.153 119.950 -0.119 0.000 2.293 216 F HA -0.099 4.430 4.527 0.003 0.000 0.300 216 F C 2.411 178.135 175.800 -0.127 0.000 1.086 216 F CA 0.928 58.869 58.000 -0.099 0.000 1.375 216 F CB -0.360 38.596 39.000 -0.073 0.000 1.045 216 F HN 0.120 nan 8.300 nan 0.000 0.516 217 M N -0.642 118.937 119.600 -0.036 0.000 2.337 217 M HA -0.135 4.348 4.480 0.004 0.000 0.261 217 M C 1.580 177.788 176.300 -0.152 0.000 1.067 217 M CA 1.133 56.362 55.300 -0.119 0.000 1.074 217 M CB -1.407 31.042 32.600 -0.252 0.000 1.395 217 M HN 0.096 nan 8.290 nan 0.000 0.431 218 A N 1.315 124.029 122.820 -0.177 0.000 3.163 218 A HA 0.140 4.462 4.320 0.004 0.000 0.283 218 A C 0.613 178.106 177.584 -0.151 0.000 1.412 218 A CA -0.474 51.474 52.037 -0.149 0.000 1.053 218 A CB -0.829 18.090 19.000 -0.135 0.000 1.082 218 A HN 0.444 nan 8.150 nan 0.000 0.639 223 S N -0.558 115.295 115.700 0.255 0.000 4.311 223 S HA -0.209 4.264 4.470 0.004 0.000 0.626 223 S C 1.192 175.875 174.600 0.138 0.000 0.957 223 S CA 1.206 59.591 58.200 0.308 0.000 1.234 223 S CB -0.040 63.301 63.200 0.235 0.000 2.068 223 S HN 1.326 nan 8.310 nan 0.000 0.393 224 R N 3.512 124.075 120.500 0.104 0.000 2.293 224 R HA 0.104 4.446 4.340 0.004 0.000 0.219 224 R C 0.829 176.755 176.300 -0.624 0.000 1.091 224 R CA 1.642 57.617 56.100 -0.210 0.000 1.004 224 R CB -0.015 30.195 30.300 -0.150 0.000 0.865 224 R HN 0.813 nan 8.270 nan 0.000 0.469 225 H N -3.551 115.300 119.070 -0.366 0.000 2.990 225 H HA 0.173 4.731 4.556 0.004 0.000 0.343 225 H C 0.259 175.525 175.328 -0.104 0.000 1.270 225 H CA 0.232 56.097 56.048 -0.306 0.000 1.118 225 H CB 1.842 31.260 29.762 -0.573 0.000 1.861 225 H HN 0.067 nan 8.280 nan 0.000 0.544 226 T N -3.050 111.560 114.554 0.092 0.000 2.990 226 T HA -0.038 4.315 4.350 0.004 0.000 0.250 226 T C 0.503 175.266 174.700 0.105 0.000 1.041 226 T CA -0.121 62.028 62.100 0.082 0.000 1.010 226 T CB 0.067 68.968 68.868 0.054 0.000 1.003 226 T HN 0.407 nan 8.240 nan 0.000 0.499 227 D N 4.362 124.839 120.400 0.129 0.000 2.662 227 D HA 0.013 4.656 4.640 0.004 0.000 0.233 227 D C -0.817 175.563 176.300 0.134 0.000 1.129 227 D CA -1.573 52.508 54.000 0.135 0.000 0.851 227 D CB 1.207 42.113 40.800 0.177 0.000 1.152 227 D HN 0.122 nan 8.370 nan 0.000 0.507 228 P HA -0.191 nan 4.420 nan 0.000 0.218 228 P C 1.908 179.258 177.300 0.083 0.000 1.148 228 P CA 0.748 63.898 63.100 0.084 0.000 0.822 228 P CB 0.235 31.974 31.700 0.066 0.000 0.784 229 L N -1.535 119.749 121.223 0.102 0.000 2.017 229 L HA -0.187 4.155 4.340 0.004 0.000 0.208 229 L C 2.897 179.786 176.870 0.031 0.000 1.073 229 L CA 1.599 56.493 54.840 0.090 0.000 0.745 229 L CB -0.973 41.171 42.059 0.142 0.000 0.894 229 L HN -0.158 nan 8.230 nan 0.000 0.432 230 Y N 0.730 120.948 120.300 -0.137 0.000 2.097 230 Y HA -0.327 4.226 4.550 0.005 0.000 0.282 230 Y C 2.727 178.508 175.900 -0.199 0.000 1.152 230 Y CA 2.018 59.894 58.100 -0.373 0.000 1.136 230 Y CB -0.187 37.910 38.460 -0.606 0.000 0.975 230 Y HN 0.070 nan 8.280 nan 0.000 0.498 231 R N 0.203 120.758 120.500 0.092 0.000 2.105 231 R HA -0.207 4.136 4.340 0.004 0.000 0.239 231 R C 2.249 178.522 176.300 -0.045 0.000 1.135 231 R CA 1.600 57.726 56.100 0.044 0.000 0.967 231 R CB -0.573 29.791 30.300 0.106 0.000 0.861 231 R HN 0.552 nan 8.270 nan 0.000 0.442 232 D N 0.381 120.764 120.400 -0.030 0.000 2.117 232 D HA -0.166 4.476 4.640 0.004 0.000 0.198 232 D C 1.646 177.910 176.300 -0.060 0.000 0.982 232 D CA 1.051 55.036 54.000 -0.025 0.000 0.828 232 D CB 0.258 41.063 40.800 0.008 0.000 0.967 232 D HN 0.061 nan 8.370 nan 0.000 0.464 233 R N 0.057 120.486 120.500 -0.119 0.000 2.075 233 R HA -0.040 4.302 4.340 0.004 0.000 0.226 233 R C 2.515 178.702 176.300 -0.190 0.000 1.114 233 R CA 1.543 57.565 56.100 -0.130 0.000 0.972 233 R CB -1.441 28.762 30.300 -0.163 0.000 0.869 233 R HN 0.369 nan 8.270 nan 0.000 0.437 234 T N -1.379 112.960 114.554 -0.360 0.000 3.160 234 T HA -0.027 4.326 4.350 0.004 0.000 0.257 234 T C 0.627 175.230 174.700 -0.161 0.000 1.147 234 T CA 0.057 61.946 62.100 -0.351 0.000 1.064 234 T CB -0.408 68.086 68.868 -0.622 0.000 0.949 234 T HN -0.016 nan 8.240 nan 0.000 0.526 235 N N 1.871 120.508 118.700 -0.106 0.000 2.437 235 N HA 0.204 4.947 4.740 0.004 0.000 0.243 235 N C -0.859 174.629 175.510 -0.037 0.000 1.041 235 N CA -0.193 52.832 53.050 -0.043 0.000 0.940 235 N CB 0.677 39.146 38.487 -0.030 0.000 1.133 235 N HN 0.045 nan 8.380 nan 0.000 0.506 236 T N 2.743 117.290 114.554 -0.011 0.000 2.853 236 T HA 0.068 4.421 4.350 0.004 0.000 0.298 236 T C 0.081 174.726 174.700 -0.092 0.000 0.978 236 T CA -0.179 61.899 62.100 -0.036 0.000 1.152 236 T CB 0.339 69.218 68.868 0.019 0.000 0.914 236 T HN 0.180 nan 8.240 nan 0.000 0.539 237 V N 6.170 126.013 119.914 -0.119 0.000 2.353 237 V HA 0.179 4.302 4.120 0.004 0.000 0.264 237 V C 0.550 176.542 176.094 -0.170 0.000 1.049 237 V CA -0.784 61.446 62.300 -0.117 0.000 0.896 237 V CB 0.508 32.278 31.823 -0.088 0.000 1.025 237 V HN 0.798 nan 8.190 nan 0.000 0.475 238 M N 8.912 128.412 119.600 -0.167 0.000 2.247 238 M HA 0.196 4.679 4.480 0.004 0.000 0.318 238 M C -1.757 174.457 176.300 -0.144 0.000 1.054 238 M CA -1.324 53.863 55.300 -0.189 0.000 1.117 238 M CB -0.161 32.344 32.600 -0.158 0.000 1.515 238 M HN 0.398 nan 8.290 nan 0.000 0.442 239 P HA 0.225 nan 4.420 nan 0.000 0.282 239 P C -1.094 176.069 177.300 -0.228 0.000 1.259 239 P CA -0.621 62.385 63.100 -0.158 0.000 0.826 239 P CB 0.568 32.222 31.700 -0.076 0.000 1.064 240 V N 1.616 121.357 119.914 -0.288 0.000 2.540 240 V HA 0.067 4.189 4.120 0.004 0.000 0.297 240 V C 1.655 177.680 176.094 -0.116 0.000 1.024 240 V CA 1.077 63.179 62.300 -0.330 0.000 1.105 240 V CB 0.126 31.668 31.823 -0.469 0.000 0.938 240 V HN 0.829 nan 8.190 nan 0.000 0.482 241 A N 5.096 127.826 122.820 -0.150 0.000 2.014 241 A HA 0.414 4.736 4.320 0.004 0.000 0.210 241 A C 0.542 178.200 177.584 0.123 0.000 1.188 241 A CA 0.351 52.369 52.037 -0.031 0.000 0.731 241 A CB 0.480 19.398 19.000 -0.136 0.000 0.858 241 A HN 0.615 nan 8.150 nan 0.000 0.464 242 V N 0.762 120.762 119.914 0.143 0.000 2.524 242 V HA 0.374 4.497 4.120 0.004 0.000 0.297 242 V C -0.643 175.600 176.094 0.247 0.000 1.035 242 V CA -0.611 61.818 62.300 0.215 0.000 0.867 242 V CB 1.598 33.567 31.823 0.243 0.000 1.004 242 V HN 0.187 nan 8.190 nan 0.000 0.426 243 S N 3.288 119.128 115.700 0.234 0.000 2.475 243 S HA 0.422 4.895 4.470 0.004 0.000 0.281 243 S C -0.429 174.138 174.600 -0.056 0.000 1.198 243 S CA -0.325 57.964 58.200 0.149 0.000 1.063 243 S CB 0.133 63.402 63.200 0.115 0.000 0.972 243 S HN 0.820 nan 8.310 nan 0.000 0.486 244 H N 3.169 122.089 119.070 -0.250 0.000 2.685 244 H HA 0.244 4.802 4.556 0.004 0.000 0.307 244 H C -1.028 174.071 175.328 -0.382 0.000 1.017 244 H CA -0.835 55.087 56.048 -0.211 0.000 1.237 244 H CB 0.339 30.087 29.762 -0.023 0.000 1.409 244 H HN 0.620 nan 8.280 nan 0.000 0.488 245 Y N 4.120 124.421 120.300 0.002 0.000 3.103 245 Y HA 0.005 4.557 4.550 0.004 0.000 0.389 245 Y C 1.205 176.897 175.900 -0.347 0.000 1.082 245 Y CA -0.188 57.783 58.100 -0.215 0.000 1.987 245 Y CB -1.080 37.196 38.460 -0.308 0.000 2.096 245 Y HN 0.533 nan 8.280 nan 0.000 0.423 246 C N 1.383 120.369 119.300 -0.523 0.000 2.608 246 C HA 0.393 4.856 4.460 0.004 0.000 0.407 246 C C 1.320 176.151 174.990 -0.265 0.000 1.322 246 C CA 1.357 60.068 59.018 -0.513 0.000 1.778 246 C CB -1.209 26.196 27.740 -0.558 0.000 2.654 246 C HN 1.082 nan 8.230 nan 0.000 0.622 247 G N 5.937 114.639 108.800 -0.164 0.000 2.685 247 G HA2 -0.114 3.848 3.960 0.004 0.000 0.387 247 G HA3 -0.114 3.848 3.960 0.004 0.000 0.387 247 G C -1.607 172.978 174.900 -0.525 0.000 1.324 247 G CA -0.040 44.908 45.100 -0.253 0.000 0.878 247 G HN 0.547 nan 8.290 nan 0.000 0.527 248 P HA 0.144 nan 4.420 nan 0.000 0.222 248 P C 0.869 178.008 177.300 -0.269 0.000 1.147 248 P CA 1.921 64.648 63.100 -0.621 0.000 0.790 248 P CB 0.044 31.536 31.700 -0.347 0.000 0.780 249 A N 1.206 123.885 122.820 -0.236 0.000 2.279 249 A HA 0.392 4.715 4.320 0.004 0.000 0.306 249 A C 0.289 177.631 177.584 -0.403 0.000 1.300 249 A CA -0.317 51.612 52.037 -0.181 0.000 0.925 249 A CB 0.195 19.099 19.000 -0.161 0.000 1.152 249 A HN -0.095 nan 8.150 nan 0.000 0.544 250 K N 3.898 123.854 120.400 -0.741 0.000 2.156 250 K HA 0.394 4.716 4.320 0.004 0.000 0.250 250 K C -2.200 173.577 176.600 -1.372 0.000 0.955 250 K CA -2.352 53.100 56.287 -1.391 0.000 0.855 250 K CB 1.556 32.529 32.500 -2.545 0.000 1.101 250 K HN 0.329 nan 8.250 nan 0.000 0.434 251 P HA -0.112 nan 4.420 nan 0.000 0.226 251 P C 0.446 177.098 177.300 -1.080 0.000 1.146 251 P CA 1.156 63.527 63.100 -1.214 0.000 0.773 251 P CB 0.003 30.938 31.700 -1.274 0.000 0.772 252 W N -1.819 118.762 121.300 -1.198 0.000 3.278 252 W HA 0.292 4.953 4.660 0.002 0.000 0.308 252 W C 0.699 177.004 176.519 -0.357 0.000 1.253 252 W CA -0.554 56.247 57.345 -0.907 0.000 1.759 252 W CB -1.564 27.254 29.460 -1.071 0.000 1.093 252 W HN -0.181 nan 8.180 nan 0.000 0.648 253 H N 1.649 120.493 119.070 -0.377 0.000 2.509 253 H HA 0.435 4.993 4.556 0.003 0.000 0.360 253 H C 0.219 175.467 175.328 -0.133 0.000 1.398 253 H CA -0.828 55.112 56.048 -0.181 0.000 1.429 253 H CB 0.512 30.110 29.762 -0.272 0.000 1.611 253 H HN -0.134 nan 8.280 nan 0.000 0.606 254 R N 1.053 121.578 120.500 0.041 0.000 2.357 254 R HA 0.121 4.463 4.340 0.004 0.000 0.296 254 R C -0.472 175.800 176.300 -0.045 0.000 1.052 254 R CA -0.368 55.725 56.100 -0.011 0.000 0.988 254 R CB 0.545 30.834 30.300 -0.019 0.000 1.025 254 R HN 0.665 nan 8.270 nan 0.000 0.469 255 D N 0.140 120.512 120.400 -0.047 0.000 2.716 255 D HA -0.175 4.468 4.640 0.004 0.000 0.239 255 D C -0.628 175.622 176.300 -0.083 0.000 1.125 255 D CA 0.494 54.460 54.000 -0.057 0.000 0.681 255 D CB -1.550 39.220 40.800 -0.051 0.000 1.070 255 D HN 0.443 nan 8.370 nan 0.000 0.432 256 C N 1.757 120.988 119.300 -0.115 0.000 2.394 256 C HA 0.388 4.851 4.460 0.004 0.000 0.362 256 C C 2.159 177.062 174.990 -0.145 0.000 1.268 256 C CA 0.614 59.530 59.018 -0.170 0.000 1.828 256 C CB -0.033 27.533 27.740 -0.290 0.000 2.442 256 C HN 0.543 nan 8.230 nan 0.000 0.549 257 T N 2.689 117.171 114.554 -0.120 0.000 3.069 257 T HA 0.306 4.658 4.350 0.004 0.000 0.252 257 T C 0.732 175.374 174.700 -0.096 0.000 1.053 257 T CA 0.467 62.514 62.100 -0.088 0.000 0.964 257 T CB -0.079 68.754 68.868 -0.057 0.000 1.005 257 T HN 1.034 nan 8.240 nan 0.000 0.532 258 A N 1.553 124.306 122.820 -0.113 0.000 2.540 258 A HA 0.375 4.698 4.320 0.004 0.000 0.239 258 A C 0.096 177.694 177.584 0.023 0.000 1.061 258 A CA -0.635 51.381 52.037 -0.035 0.000 0.758 258 A CB -0.517 18.524 19.000 0.067 0.000 0.991 258 A HN 0.670 nan 8.150 nan 0.000 0.502 259 W N 2.404 123.613 121.300 -0.153 0.000 2.364 259 W HA 0.304 4.968 4.660 0.007 0.000 0.343 259 W C 1.217 177.831 176.519 0.159 0.000 1.237 259 W CA 1.467 58.777 57.345 -0.059 0.000 1.319 259 W CB 0.234 29.630 29.460 -0.107 0.000 1.179 259 W HN 1.749 nan 8.180 nan 0.000 0.578 260 G N 3.119 111.243 108.800 -1.126 0.000 2.200 260 G HA2 -0.357 3.606 3.960 0.004 0.000 0.267 260 G HA3 -0.357 3.606 3.960 0.004 0.000 0.267 260 G C 0.975 175.650 174.900 -0.377 0.000 0.993 260 G CA 0.618 45.079 45.100 -1.065 0.000 0.701 260 G HN 1.483 nan 8.290 nan 0.000 0.524 261 A N -0.425 122.227 122.820 -0.280 0.000 2.178 261 A HA 0.209 4.532 4.320 0.004 0.000 0.218 261 A C 2.004 179.478 177.584 -0.183 0.000 1.157 261 A CA 2.068 53.901 52.037 -0.340 0.000 0.689 261 A CB -0.230 18.500 19.000 -0.451 0.000 0.787 261 A HN 0.573 nan 8.150 nan 0.000 0.465 262 E N -0.308 119.802 120.200 -0.150 0.000 2.152 262 E HA -0.112 4.240 4.350 0.004 0.000 0.192 262 E C 1.961 178.545 176.600 -0.027 0.000 0.983 262 E CA 1.006 57.362 56.400 -0.073 0.000 0.818 262 E CB -0.292 29.359 29.700 -0.083 0.000 0.758 262 E HN 0.653 nan 8.360 nan 0.000 0.467 263 R N -0.266 120.206 120.500 -0.047 0.000 2.159 263 R HA -0.158 4.185 4.340 0.004 0.000 0.237 263 R C 1.817 178.139 176.300 0.036 0.000 1.131 263 R CA 0.884 56.977 56.100 -0.012 0.000 0.982 263 R CB -0.305 29.984 30.300 -0.019 0.000 0.868 263 R HN 0.223 nan 8.270 nan 0.000 0.453 264 F N 0.941 120.853 119.950 -0.064 0.000 2.075 264 F HA -0.243 4.285 4.527 0.002 0.000 0.297 264 F C 2.468 178.260 175.800 -0.013 0.000 1.113 264 F CA 2.288 60.270 58.000 -0.031 0.000 1.218 264 F CB -0.759 38.195 39.000 -0.077 0.000 0.984 264 F HN 0.139 nan 8.300 nan 0.000 0.472 265 T N -2.081 112.536 114.554 0.104 0.000 2.746 265 T HA -0.261 4.091 4.350 0.004 0.000 0.267 265 T C 1.937 176.605 174.700 -0.052 0.000 1.039 265 T CA 1.457 63.572 62.100 0.025 0.000 1.142 265 T CB -0.930 67.983 68.868 0.075 0.000 0.866 265 T HN 0.564 nan 8.240 nan 0.000 0.444 266 E N 0.776 120.955 120.200 -0.037 0.000 2.130 266 E HA -0.144 4.209 4.350 0.004 0.000 0.196 266 E C 2.122 178.683 176.600 -0.065 0.000 0.998 266 E CA 1.229 57.605 56.400 -0.040 0.000 0.806 266 E CB -0.243 29.439 29.700 -0.030 0.000 0.738 266 E HN 0.603 nan 8.360 nan 0.000 0.459 267 L N -0.331 120.826 121.223 -0.110 0.000 2.249 267 L HA 0.054 4.396 4.340 0.004 0.000 0.207 267 L C 2.524 179.287 176.870 -0.180 0.000 1.090 267 L CA 0.569 55.330 54.840 -0.132 0.000 0.802 267 L CB -0.170 41.801 42.059 -0.146 0.000 0.947 267 L HN 0.156 nan 8.230 nan 0.000 0.453 268 A N 0.312 122.971 122.820 -0.267 0.000 1.898 268 A HA -0.089 4.233 4.320 0.004 0.000 0.216 268 A C 2.222 179.749 177.584 -0.096 0.000 1.181 268 A CA 1.585 53.477 52.037 -0.240 0.000 0.620 268 A CB -1.107 17.723 19.000 -0.284 0.000 0.819 268 A HN 0.397 nan 8.150 nan 0.000 0.442 269 G N -0.489 108.270 108.800 -0.069 0.000 2.776 269 G HA2 0.091 4.054 3.960 0.004 0.000 0.209 269 G HA3 0.091 4.054 3.960 0.004 0.000 0.209 269 G C 1.322 176.206 174.900 -0.028 0.000 1.145 269 G CA 1.247 46.328 45.100 -0.031 0.000 0.791 269 G HN 0.825 nan 8.290 nan 0.000 0.530 270 S N -0.640 115.036 115.700 -0.039 0.000 2.539 270 S HA 0.349 4.822 4.470 0.004 0.000 0.221 270 S C 0.805 175.392 174.600 -0.021 0.000 0.987 270 S CA -0.590 57.594 58.200 -0.027 0.000 0.929 270 S CB 0.066 63.250 63.200 -0.028 0.000 0.832 270 S HN 0.134 nan 8.310 nan 0.000 0.492 271 L N 1.794 123.005 121.223 -0.021 0.000 2.499 271 L HA 0.099 4.441 4.340 0.004 0.000 0.281 271 L C 1.799 178.665 176.870 -0.005 0.000 1.234 271 L CA 0.085 54.923 54.840 -0.003 0.000 0.839 271 L CB 0.300 42.376 42.059 0.028 0.000 1.104 271 L HN 0.198 nan 8.230 nan 0.000 0.500 272 T N -0.158 114.392 114.554 -0.006 0.000 2.770 272 T HA -0.036 4.317 4.350 0.004 0.000 0.258 272 T C 0.541 175.218 174.700 -0.038 0.000 1.039 272 T CA 1.035 63.123 62.100 -0.018 0.000 1.143 272 T CB 0.143 69.001 68.868 -0.015 0.000 0.866 272 T HN 0.616 nan 8.240 nan 0.000 0.428 273 T N 1.698 116.219 114.554 -0.054 0.000 2.809 273 T HA 0.581 4.933 4.350 0.004 0.000 0.284 273 T C -1.412 173.185 174.700 -0.173 0.000 0.992 273 T CA -0.423 61.607 62.100 -0.117 0.000 0.957 273 T CB 2.005 70.782 68.868 -0.152 0.000 0.942 273 T HN 0.032 nan 8.240 nan 0.000 0.439 274 V N 6.544 126.356 119.914 -0.170 0.000 2.349 274 V HA 0.524 4.646 4.120 0.004 0.000 0.284 274 V C -2.659 173.265 176.094 -0.282 0.000 1.014 274 V CA -2.283 59.914 62.300 -0.172 0.000 0.826 274 V CB 1.224 33.054 31.823 0.012 0.000 1.009 274 V HN 0.612 nan 8.190 nan 0.000 0.431 275 P HA 0.203 nan 4.420 nan 0.000 0.268 275 P C 0.655 177.812 177.300 -0.238 0.000 1.205 275 P CA 0.056 62.857 63.100 -0.499 0.000 0.771 275 P CB 0.898 32.071 31.700 -0.879 0.000 0.858 276 E N 2.251 122.364 120.200 -0.146 0.000 2.086 276 E HA -0.289 4.064 4.350 0.004 0.000 0.200 276 E C 1.334 177.932 176.600 -0.002 0.000 1.012 276 E CA 1.825 58.191 56.400 -0.057 0.000 0.812 276 E CB -0.489 29.181 29.700 -0.050 0.000 0.743 276 E HN 0.362 nan 8.360 nan 0.000 0.453 277 E N -1.307 118.891 120.200 -0.004 0.000 2.463 277 E HA -0.115 4.237 4.350 0.004 0.000 0.201 277 E C 0.777 177.520 176.600 0.238 0.000 1.045 277 E CA 0.778 57.230 56.400 0.087 0.000 0.872 277 E CB -0.286 29.461 29.700 0.079 0.000 0.797 277 E HN 0.454 nan 8.360 nan 0.000 0.538 278 W N -0.125 121.126 121.300 -0.081 0.000 2.872 278 W HA 0.147 4.809 4.660 0.002 0.000 0.266 278 W C 1.614 178.094 176.519 -0.066 0.000 1.276 278 W CA -0.348 56.934 57.345 -0.104 0.000 1.471 278 W CB -0.101 29.287 29.460 -0.119 0.000 1.071 278 W HN -0.008 nan 8.180 nan 0.000 0.619 279 R N 0.199 120.803 120.500 0.173 0.000 2.134 279 R HA -0.192 4.151 4.340 0.004 0.000 0.248 279 R C 2.187 178.543 176.300 0.092 0.000 1.143 279 R CA 1.812 57.975 56.100 0.105 0.000 0.957 279 R CB -1.653 28.684 30.300 0.062 0.000 0.867 279 R HN 0.309 nan 8.270 nan 0.000 0.441 280 G N 1.450 110.298 108.800 0.081 0.000 2.604 280 G HA2 -0.286 3.676 3.960 0.004 0.000 0.216 280 G HA3 -0.286 3.676 3.960 0.004 0.000 0.216 280 G C 1.261 176.213 174.900 0.086 0.000 1.265 280 G CA 1.020 46.164 45.100 0.074 0.000 0.804 280 G HN 0.313 nan 8.290 nan 0.000 0.579 281 K N -0.229 120.198 120.400 0.045 0.000 2.227 281 K HA -0.142 4.180 4.320 0.004 0.000 0.208 281 K C 1.008 177.709 176.600 0.169 0.000 1.045 281 K CA 0.742 57.046 56.287 0.028 0.000 0.931 281 K CB -0.327 31.990 32.500 -0.305 0.000 0.721 281 K HN 0.274 nan 8.250 nan 0.000 0.469 282 L N 0.000 121.308 121.223 0.141 0.000 2.949 282 L HA 0.000 4.343 4.340 0.004 0.000 0.249 282 L CA 0.000 54.963 54.840 0.205 0.000 0.813 282 L CB 0.000 42.133 42.059 0.124 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502