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 3khg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.838 3.960 -0.204 0.000 0.244 1 G C 0.000 174.933 174.900 0.055 0.000 0.946 1 G CA 0.000 45.114 45.100 0.023 0.000 0.502 2 I N 1.976 122.592 120.570 0.076 0.000 2.533 2 I HA 0.474 4.522 4.170 -0.204 0.000 0.290 2 I C -0.527 175.691 176.117 0.167 0.000 1.056 2 I CA -1.224 60.163 61.300 0.145 0.000 1.057 2 I CB 2.440 40.506 38.000 0.109 0.000 1.240 2 I HN 0.203 nan 8.210 nan 0.000 0.423 3 V N 6.827 126.868 119.914 0.212 0.000 2.444 3 V HA 0.428 4.426 4.120 -0.204 0.000 0.294 3 V C -0.372 175.864 176.094 0.237 0.000 1.022 3 V CA -0.598 61.833 62.300 0.219 0.000 0.850 3 V CB 2.254 34.216 31.823 0.231 0.000 0.992 3 V HN 0.504 nan 8.190 nan 0.000 0.426 4 L N 5.454 126.807 121.223 0.217 0.000 2.296 4 L HA 0.686 4.903 4.340 -0.204 0.000 0.286 4 L C -1.185 175.808 176.870 0.205 0.000 1.023 4 L CA -0.433 54.514 54.840 0.179 0.000 0.812 4 L CB 1.323 43.443 42.059 0.101 0.000 1.223 4 L HN 0.645 nan 8.230 nan 0.000 0.421 5 F N 5.934 125.878 119.950 -0.010 0.000 2.467 5 F HA 0.682 5.081 4.527 -0.213 0.000 0.336 5 F C -1.134 174.558 175.800 -0.180 0.000 1.123 5 F CA -0.624 57.280 58.000 -0.160 0.000 0.964 5 F CB 1.496 40.393 39.000 -0.171 0.000 1.136 5 F HN 0.128 nan 8.300 nan 0.000 0.447 6 V N 5.186 124.590 119.914 -0.849 0.000 2.555 6 V HA 0.478 4.475 4.120 -0.204 0.000 0.302 6 V C -1.117 174.301 176.094 -1.126 0.000 1.038 6 V CA -0.711 61.164 62.300 -0.708 0.000 0.887 6 V CB 1.718 33.342 31.823 -0.333 0.000 0.991 6 V HN 0.728 nan 8.190 nan 0.000 0.434 7 D N 3.113 123.052 120.400 -0.768 0.000 2.763 7 D HA 0.327 4.844 4.640 -0.204 0.000 0.235 7 D C -1.177 174.958 176.300 -0.275 0.000 1.334 7 D CA -0.386 53.185 54.000 -0.716 0.000 0.950 7 D CB 1.476 41.966 40.800 -0.518 0.000 1.433 7 D HN 0.146 nan 8.370 nan 0.000 0.580 8 F N 1.432 121.205 119.950 -0.295 0.000 2.471 8 F HA 0.241 4.641 4.527 -0.211 0.000 0.353 8 F C 1.157 176.905 175.800 -0.087 0.000 1.113 8 F CA -0.615 57.252 58.000 -0.221 0.000 1.262 8 F CB 0.208 38.978 39.000 -0.384 0.000 1.146 8 F HN 0.122 nan 8.300 nan 0.000 0.578 9 D N 2.272 122.758 120.400 0.143 0.000 2.348 9 D HA 0.069 4.586 4.640 -0.204 0.000 0.253 9 D C 0.198 176.491 176.300 -0.012 0.000 1.161 9 D CA 0.034 54.124 54.000 0.150 0.000 0.876 9 D CB -0.087 40.807 40.800 0.157 0.000 1.160 9 D HN 0.576 nan 8.370 nan 0.000 0.459 10 Y N 0.444 120.868 120.300 0.206 0.000 2.953 10 Y HA -0.364 4.054 4.550 -0.221 0.000 0.216 10 Y C 0.734 176.689 175.900 0.092 0.000 1.125 10 Y CA -0.409 57.743 58.100 0.087 0.000 0.882 10 Y CB -2.277 36.219 38.460 0.059 0.000 1.148 10 Y HN 0.321 nan 8.280 nan 0.000 0.479 11 F N 1.646 121.530 119.950 -0.110 0.000 2.043 11 F HA -0.276 4.120 4.527 -0.219 0.000 0.297 11 F C 2.036 177.788 175.800 -0.080 0.000 1.121 11 F CA 1.850 59.791 58.000 -0.098 0.000 1.199 11 F CB -0.671 38.360 39.000 0.051 0.000 0.968 11 F HN 0.366 nan 8.300 nan 0.000 0.478 12 Y N 0.386 120.356 120.300 -0.551 0.000 2.181 12 Y HA -0.032 4.413 4.550 -0.175 0.000 0.288 12 Y C 2.714 178.289 175.900 -0.542 0.000 1.146 12 Y CA 0.616 58.097 58.100 -1.031 0.000 1.164 12 Y CB -1.857 36.005 38.460 -0.997 0.000 0.982 12 Y HN 0.178 nan 8.280 nan 0.000 0.515 13 A N -0.241 122.570 122.820 -0.016 0.000 1.933 13 A HA -0.233 3.965 4.320 -0.204 0.000 0.218 13 A C 2.298 179.962 177.584 0.133 0.000 1.175 13 A CA 1.660 53.774 52.037 0.129 0.000 0.628 13 A CB -0.754 18.410 19.000 0.273 0.000 0.814 13 A HN 0.508 nan 8.150 nan 0.000 0.444 14 Q N -0.355 119.408 119.800 -0.061 0.000 2.079 14 Q HA -0.109 4.109 4.340 -0.204 0.000 0.200 14 Q C 1.947 177.872 176.000 -0.126 0.000 0.974 14 Q CA 1.673 57.336 55.803 -0.234 0.000 0.840 14 Q CB -0.149 28.141 28.738 -0.747 0.000 0.898 14 Q HN 0.437 nan 8.270 nan 0.000 0.430 15 V N 1.417 121.204 119.914 -0.211 0.000 2.490 15 V HA -0.221 3.777 4.120 -0.204 0.000 0.250 15 V C 2.126 178.220 176.094 0.001 0.000 1.061 15 V CA 1.663 63.887 62.300 -0.127 0.000 1.064 15 V CB -0.440 31.269 31.823 -0.190 0.000 0.670 15 V HN 0.344 nan 8.190 nan 0.000 0.461 16 E N 0.116 120.337 120.200 0.036 0.000 2.072 16 E HA -0.187 4.040 4.350 -0.204 0.000 0.191 16 E C 2.214 178.848 176.600 0.057 0.000 0.985 16 E CA 1.063 57.508 56.400 0.075 0.000 0.801 16 E CB -0.165 29.593 29.700 0.097 0.000 0.750 16 E HN 0.709 nan 8.360 nan 0.000 0.452 17 E N 0.432 120.672 120.200 0.068 0.000 2.110 17 E HA -0.107 4.121 4.350 -0.204 0.000 0.193 17 E C 2.172 178.800 176.600 0.046 0.000 0.988 17 E CA 0.874 57.318 56.400 0.073 0.000 0.804 17 E CB 0.089 29.865 29.700 0.127 0.000 0.745 17 E HN 0.032 nan 8.360 nan 0.000 0.458 18 V N 1.050 120.980 119.914 0.026 0.000 2.548 18 V HA -0.170 3.828 4.120 -0.204 0.000 0.249 18 V C 1.851 177.953 176.094 0.013 0.000 1.055 18 V CA 0.972 63.280 62.300 0.013 0.000 1.065 18 V CB -0.137 31.683 31.823 -0.005 0.000 0.681 18 V HN 0.210 nan 8.190 nan 0.000 0.462 19 L N 0.440 121.672 121.223 0.016 0.000 2.610 19 L HA 0.175 4.393 4.340 -0.204 0.000 0.232 19 L C 0.794 177.675 176.870 0.017 0.000 1.149 19 L CA 1.088 55.937 54.840 0.014 0.000 0.872 19 L CB -0.948 41.120 42.059 0.015 0.000 0.992 19 L HN 0.402 nan 8.230 nan 0.000 0.447 20 N N -1.349 117.365 118.700 0.024 0.000 2.946 20 N HA 0.151 4.768 4.740 -0.204 0.000 0.213 20 N C -2.269 173.258 175.510 0.029 0.000 1.440 20 N CA -0.893 52.171 53.050 0.024 0.000 0.745 20 N CB 1.013 39.516 38.487 0.027 0.000 1.471 20 N HN -0.228 nan 8.380 nan 0.000 0.569 21 P HA -0.130 nan 4.420 nan 0.000 0.224 21 P C 1.251 178.568 177.300 0.028 0.000 1.142 21 P CA 1.216 64.333 63.100 0.028 0.000 0.778 21 P CB 0.239 31.952 31.700 0.021 0.000 0.764 22 S N -1.443 114.272 115.700 0.024 0.000 2.402 22 S HA -0.100 4.248 4.470 -0.204 0.000 0.229 22 S C 1.702 176.317 174.600 0.025 0.000 1.021 22 S CA 0.911 59.124 58.200 0.022 0.000 0.974 22 S CB -1.277 61.934 63.200 0.019 0.000 0.800 22 S HN -0.024 nan 8.310 nan 0.000 0.484 23 L N 1.353 122.594 121.223 0.030 0.000 2.201 23 L HA 0.267 4.484 4.340 -0.204 0.000 0.212 23 L C 1.280 178.172 176.870 0.036 0.000 1.105 23 L CA 0.939 55.797 54.840 0.031 0.000 0.775 23 L CB -1.189 40.893 42.059 0.038 0.000 0.913 23 L HN 0.323 nan 8.230 nan 0.000 0.440 24 K N 0.057 120.485 120.400 0.046 0.000 2.511 24 K HA 0.245 4.442 4.320 -0.204 0.000 0.280 24 K C 1.173 177.796 176.600 0.039 0.000 1.008 24 K CA 1.083 57.403 56.287 0.054 0.000 1.050 24 K CB -0.047 32.487 32.500 0.057 0.000 0.889 24 K HN 0.308 nan 8.250 nan 0.000 0.484 25 G N 3.087 111.908 108.800 0.036 0.000 2.195 25 G HA2 -0.221 3.617 3.960 -0.204 0.000 0.224 25 G HA3 -0.221 3.617 3.960 -0.204 0.000 0.224 25 G C -0.542 174.374 174.900 0.027 0.000 0.990 25 G CA 0.213 45.330 45.100 0.028 0.000 0.639 25 G HN 0.564 nan 8.290 nan 0.000 0.514 26 K N 0.384 120.797 120.400 0.022 0.000 2.477 26 K HA 0.531 4.728 4.320 -0.204 0.000 0.255 26 K C -3.133 173.466 176.600 -0.000 0.000 0.952 26 K CA -2.261 54.036 56.287 0.017 0.000 0.826 26 K CB 2.766 35.272 32.500 0.010 0.000 1.331 26 K HN -0.098 nan 8.250 nan 0.000 0.437 27 P HA 0.029 nan 4.420 nan 0.000 0.264 27 P C -1.004 176.238 177.300 -0.095 0.000 1.193 27 P CA -0.147 62.929 63.100 -0.040 0.000 0.763 27 P CB 0.495 32.166 31.700 -0.049 0.000 0.810 28 V N 4.978 124.834 119.914 -0.098 0.000 2.638 28 V HA 0.364 4.362 4.120 -0.204 0.000 0.306 28 V C -0.227 175.793 176.094 -0.124 0.000 1.052 28 V CA -0.607 61.630 62.300 -0.104 0.000 0.885 28 V CB 2.563 34.377 31.823 -0.016 0.000 0.999 28 V HN 0.156 nan 8.190 nan 0.000 0.424 29 V N 5.266 125.067 119.914 -0.189 0.000 2.443 29 V HA 0.413 4.410 4.120 -0.204 0.000 0.293 29 V C -0.328 175.770 176.094 0.006 0.000 1.021 29 V CA -0.596 61.620 62.300 -0.140 0.000 0.848 29 V CB 2.076 33.705 31.823 -0.325 0.000 0.998 29 V HN 0.602 nan 8.190 nan 0.000 0.424 30 V N 5.238 125.196 119.914 0.072 0.000 2.364 30 V HA 0.427 4.424 4.120 -0.204 0.000 0.272 30 V C 0.073 176.265 176.094 0.164 0.000 1.036 30 V CA -0.227 62.165 62.300 0.154 0.000 0.880 30 V CB 0.921 32.854 31.823 0.183 0.000 0.991 30 V HN 1.077 nan 8.190 nan 0.000 0.460 31 C N 3.825 123.246 119.300 0.201 0.000 2.802 31 C HA 0.790 5.127 4.460 -0.204 0.000 0.307 31 C C -0.252 174.830 174.990 0.153 0.000 1.222 31 C CA -1.163 57.918 59.018 0.105 0.000 1.580 31 C CB 0.948 28.660 27.740 -0.047 0.000 2.119 31 C HN 0.471 nan 8.230 nan 0.000 0.479 32 V N 2.213 122.168 119.914 0.069 0.000 2.385 32 V HA 0.312 4.310 4.120 -0.204 0.000 0.269 32 V C -0.192 175.914 176.094 0.019 0.000 1.043 32 V CA 0.241 62.612 62.300 0.118 0.000 0.906 32 V CB -0.102 31.769 31.823 0.079 0.000 0.995 32 V HN 0.730 nan 8.190 nan 0.000 0.467 33 F N 2.757 122.705 119.950 -0.002 0.000 2.375 33 F HA 0.320 4.727 4.527 -0.200 0.000 0.333 33 F C 1.507 177.271 175.800 -0.060 0.000 1.104 33 F CA 0.120 58.092 58.000 -0.047 0.000 1.149 33 F CB 1.763 40.738 39.000 -0.042 0.000 1.190 33 F HN 0.589 nan 8.300 nan 0.000 0.533 34 S N -0.228 115.488 115.700 0.027 0.000 2.575 34 S HA 0.370 4.717 4.470 -0.204 0.000 0.230 34 S C 1.267 175.852 174.600 -0.025 0.000 1.062 34 S CA 0.219 58.403 58.200 -0.027 0.000 0.913 34 S CB 0.805 63.943 63.200 -0.104 0.000 0.837 34 S HN 1.252 nan 8.310 nan 0.000 0.487 35 G N 2.114 110.885 108.800 -0.049 0.000 2.159 35 G HA2 -0.248 3.590 3.960 -0.204 0.000 0.227 35 G HA3 -0.248 3.590 3.960 -0.204 0.000 0.227 35 G C 0.830 175.712 174.900 -0.031 0.000 0.986 35 G CA 0.220 45.311 45.100 -0.014 0.000 0.651 35 G HN 0.521 nan 8.290 nan 0.000 0.523 36 R N -0.708 119.717 120.500 -0.125 0.000 2.140 36 R HA 0.467 4.684 4.340 -0.204 0.000 0.213 36 R C 0.948 177.327 176.300 0.131 0.000 1.059 36 R CA 1.440 57.531 56.100 -0.015 0.000 1.000 36 R CB 0.095 30.388 30.300 -0.011 0.000 0.910 36 R HN 0.864 nan 8.270 nan 0.000 0.455 37 F N -1.729 118.240 119.950 0.031 0.000 2.773 37 F HA 0.237 4.641 4.527 -0.205 0.000 0.314 37 F C -0.998 174.826 175.800 0.040 0.000 1.160 37 F CA -1.924 56.092 58.000 0.026 0.000 0.920 37 F CB 0.798 39.804 39.000 0.010 0.000 1.323 37 F HN -0.217 nan 8.300 nan 0.000 0.457 38 E N 1.676 122.043 120.200 0.278 0.000 3.288 38 E HA -0.109 4.119 4.350 -0.204 0.000 0.237 38 E C -0.460 176.250 176.600 0.184 0.000 0.958 38 E CA 1.325 57.845 56.400 0.201 0.000 0.947 38 E CB -0.548 29.262 29.700 0.183 0.000 0.896 38 E HN 0.643 nan 8.360 nan 0.000 0.566 39 D N 2.280 122.731 120.400 0.085 0.000 2.837 39 D HA -0.187 4.331 4.640 -0.204 0.000 0.230 39 D C -0.435 175.719 176.300 -0.242 0.000 1.152 39 D CA 1.369 55.357 54.000 -0.019 0.000 0.736 39 D CB -1.624 39.170 40.800 -0.011 0.000 1.084 39 D HN 0.510 nan 8.370 nan 0.000 0.429 40 S N -0.943 114.397 115.700 -0.600 0.000 2.565 40 S HA 0.637 4.985 4.470 -0.204 0.000 0.276 40 S C 0.890 175.196 174.600 -0.489 0.000 1.326 40 S CA 0.535 58.133 58.200 -1.004 0.000 1.045 40 S CB 2.505 64.602 63.200 -1.838 0.000 0.918 40 S HN 0.959 nan 8.310 nan 0.000 0.505 41 G N 0.782 109.373 108.800 -0.348 0.000 2.293 41 G HA2 0.532 4.369 3.960 -0.204 0.000 0.282 41 G HA3 0.532 4.369 3.960 -0.204 0.000 0.282 41 G C -0.958 173.830 174.900 -0.187 0.000 1.299 41 G CA -0.232 44.719 45.100 -0.249 0.000 1.018 41 G HN 1.892 nan 8.290 nan 0.000 0.478 42 A N -1.491 121.232 122.820 -0.161 0.000 2.549 42 A HA 0.803 5.001 4.320 -0.204 0.000 0.297 42 A C -0.506 177.038 177.584 -0.067 0.000 1.061 42 A CA -0.102 51.881 52.037 -0.091 0.000 0.690 42 A CB 1.789 20.763 19.000 -0.043 0.000 1.287 42 A HN 1.902 nan 8.150 nan 0.000 0.402 43 V N 2.195 122.092 119.914 -0.028 0.000 2.479 43 V HA 0.317 4.314 4.120 -0.204 0.000 0.281 43 V C 1.444 177.551 176.094 0.021 0.000 1.031 43 V CA 1.008 63.316 62.300 0.012 0.000 1.038 43 V CB 0.720 32.559 31.823 0.026 0.000 0.981 43 V HN 1.237 nan 8.190 nan 0.000 0.478 44 A N 4.490 127.344 122.820 0.056 0.000 1.935 44 A HA 0.240 4.437 4.320 -0.204 0.000 0.214 44 A C 1.109 178.701 177.584 0.013 0.000 1.178 44 A CA 1.294 53.372 52.037 0.069 0.000 0.640 44 A CB 0.220 19.323 19.000 0.171 0.000 0.825 44 A HN 0.816 nan 8.150 nan 0.000 0.447 45 T N -2.448 112.116 114.554 0.016 0.000 2.957 45 T HA 0.561 4.788 4.350 -0.204 0.000 0.336 45 T C -1.561 173.126 174.700 -0.022 0.000 1.462 45 T CA 0.141 62.215 62.100 -0.044 0.000 1.073 45 T CB 1.144 69.933 68.868 -0.131 0.000 1.319 45 T HN 1.139 nan 8.240 nan 0.000 0.485 46 A N 3.332 126.114 122.820 -0.064 0.000 2.401 46 A HA 0.809 5.007 4.320 -0.204 0.000 0.310 46 A C 0.072 177.571 177.584 -0.142 0.000 1.075 46 A CA -0.894 51.094 52.037 -0.081 0.000 0.746 46 A CB 1.268 20.213 19.000 -0.091 0.000 1.277 46 A HN 1.082 nan 8.150 nan 0.000 0.425 47 N N 0.191 118.801 118.700 -0.149 0.000 2.317 47 N HA 0.082 4.699 4.740 -0.204 0.000 0.245 47 N C 0.305 175.580 175.510 -0.391 0.000 1.294 47 N CA 0.233 53.071 53.050 -0.354 0.000 0.924 47 N CB -0.098 38.198 38.487 -0.318 0.000 1.186 47 N HN 0.579 nan 8.380 nan 0.000 0.495 48 Y N -0.780 119.223 120.300 -0.495 0.000 2.242 48 Y HA -0.080 4.468 4.550 -0.004 0.000 0.291 48 Y C 2.096 177.891 175.900 -0.175 0.000 1.137 48 Y CA 1.396 59.328 58.100 -0.280 0.000 1.181 48 Y CB -0.062 38.233 38.460 -0.274 0.000 0.989 48 Y HN 0.608 nan 8.280 nan 0.000 0.527 49 E N 0.077 120.264 120.200 -0.022 0.000 2.033 49 E HA -0.280 3.948 4.350 -0.204 0.000 0.199 49 E C 2.401 179.065 176.600 0.107 0.000 1.011 49 E CA 1.590 58.010 56.400 0.033 0.000 0.815 49 E CB -0.546 29.180 29.700 0.043 0.000 0.755 49 E HN 0.429 nan 8.360 nan 0.000 0.451 50 A N 0.930 123.788 122.820 0.062 0.000 1.892 50 A HA -0.293 3.905 4.320 -0.204 0.000 0.218 50 A C 2.084 179.723 177.584 0.093 0.000 1.188 50 A CA 2.117 54.218 52.037 0.108 0.000 0.631 50 A CB -0.617 18.369 19.000 -0.023 0.000 0.822 50 A HN 0.130 nan 8.150 nan 0.000 0.447 51 R N -0.243 120.224 120.500 -0.055 0.000 2.127 51 R HA -0.132 4.086 4.340 -0.204 0.000 0.238 51 R C 2.059 178.306 176.300 -0.089 0.000 1.134 51 R CA 1.534 57.577 56.100 -0.096 0.000 0.975 51 R CB -0.292 29.872 30.300 -0.226 0.000 0.865 51 R HN 0.570 nan 8.270 nan 0.000 0.447 52 K N -0.279 120.022 120.400 -0.165 0.000 2.211 52 K HA -0.145 4.052 4.320 -0.204 0.000 0.204 52 K C 1.092 177.429 176.600 -0.438 0.000 1.047 52 K CA 1.223 57.296 56.287 -0.356 0.000 0.935 52 K CB -0.048 32.109 32.500 -0.571 0.000 0.728 52 K HN 0.186 nan 8.250 nan 0.000 0.452 53 F N -0.724 119.216 119.950 -0.017 0.000 2.727 53 F HA 0.223 4.623 4.527 -0.211 0.000 0.302 53 F C 1.446 177.240 175.800 -0.009 0.000 1.097 53 F CA 0.273 58.267 58.000 -0.009 0.000 1.330 53 F CB 0.979 39.975 39.000 -0.007 0.000 1.084 53 F HN 0.164 nan 8.300 nan 0.000 0.578 54 G N -0.160 108.701 108.800 0.103 0.000 2.201 54 G HA2 -0.226 3.611 3.960 -0.204 0.000 0.212 54 G HA3 -0.226 3.611 3.960 -0.204 0.000 0.212 54 G C -0.049 174.878 174.900 0.045 0.000 0.994 54 G CA -0.165 44.969 45.100 0.057 0.000 0.644 54 G HN 0.053 nan 8.290 nan 0.000 0.508 55 V N 3.182 123.134 119.914 0.063 0.000 2.415 55 V HA 0.544 4.542 4.120 -0.204 0.000 0.267 55 V C 0.657 176.746 176.094 -0.009 0.000 1.042 55 V CA 1.045 63.369 62.300 0.040 0.000 1.000 55 V CB 0.662 32.517 31.823 0.054 0.000 1.015 55 V HN 0.757 nan 8.190 nan 0.000 0.478 56 K N 4.031 124.421 120.400 -0.016 0.000 2.367 56 K HA 0.864 5.062 4.320 -0.204 0.000 0.272 56 K C -0.559 176.021 176.600 -0.033 0.000 1.046 56 K CA -0.910 55.348 56.287 -0.048 0.000 0.895 56 K CB 1.738 34.203 32.500 -0.057 0.000 1.512 56 K HN 0.467 nan 8.250 nan 0.000 0.433 57 A N -0.152 122.641 122.820 -0.045 0.000 2.511 57 A HA 0.445 4.643 4.320 -0.204 0.000 0.242 57 A C 1.187 178.759 177.584 -0.019 0.000 1.069 57 A CA 1.131 53.149 52.037 -0.032 0.000 0.763 57 A CB -1.116 17.858 19.000 -0.043 0.000 1.001 57 A HN 1.439 nan 8.150 nan 0.000 0.498 58 G N 1.205 109.999 108.800 -0.010 0.000 2.258 58 G HA2 -0.231 3.607 3.960 -0.204 0.000 0.233 58 G HA3 -0.231 3.607 3.960 -0.204 0.000 0.233 58 G C 0.472 175.368 174.900 -0.007 0.000 1.006 58 G CA 0.232 45.328 45.100 -0.008 0.000 0.620 58 G HN 1.986 nan 8.290 nan 0.000 0.511 59 I N 0.547 121.115 120.570 -0.004 0.000 2.638 59 I HA 0.625 4.672 4.170 -0.204 0.000 0.286 59 I C -2.109 174.005 176.117 -0.005 0.000 1.088 59 I CA -2.142 59.158 61.300 0.001 0.000 1.397 59 I CB 0.881 38.887 38.000 0.010 0.000 1.414 59 I HN -0.086 nan 8.210 nan 0.000 0.566 60 P HA 0.133 nan 4.420 nan 0.000 0.266 60 P C 0.689 177.969 177.300 -0.034 0.000 1.195 60 P CA 0.144 63.234 63.100 -0.016 0.000 0.768 60 P CB 0.644 32.352 31.700 0.014 0.000 0.838 61 I N 2.740 123.252 120.570 -0.097 0.000 2.163 61 I HA -0.248 3.800 4.170 -0.204 0.000 0.243 61 I C 2.172 178.212 176.117 -0.129 0.000 1.085 61 I CA 1.606 62.813 61.300 -0.156 0.000 1.347 61 I CB -0.647 37.135 38.000 -0.362 0.000 1.044 61 I HN 0.234 nan 8.210 nan 0.000 0.408 62 V N -1.421 118.451 119.914 -0.070 0.000 2.594 62 V HA -0.247 3.751 4.120 -0.204 0.000 0.253 62 V C 2.160 178.244 176.094 -0.017 0.000 1.069 62 V CA 1.901 64.184 62.300 -0.027 0.000 1.082 62 V CB -0.858 31.002 31.823 0.062 0.000 0.680 62 V HN 0.504 nan 8.190 nan 0.000 0.469 63 E N 1.040 121.239 120.200 -0.002 0.000 2.008 63 E HA -0.083 4.144 4.350 -0.204 0.000 0.191 63 E C 2.347 178.963 176.600 0.026 0.000 0.986 63 E CA 1.236 57.643 56.400 0.012 0.000 0.807 63 E CB -0.464 29.246 29.700 0.017 0.000 0.766 63 E HN 0.581 nan 8.360 nan 0.000 0.450 64 A N 1.412 124.261 122.820 0.048 0.000 1.929 64 A HA -0.341 3.857 4.320 -0.204 0.000 0.221 64 A C 2.073 179.740 177.584 0.139 0.000 1.211 64 A CA 2.386 54.494 52.037 0.119 0.000 0.657 64 A CB -0.706 18.422 19.000 0.212 0.000 0.827 64 A HN 0.224 nan 8.150 nan 0.000 0.462 65 K N -1.051 119.368 120.400 0.031 0.000 2.148 65 K HA -0.134 4.063 4.320 -0.204 0.000 0.204 65 K C 2.092 178.695 176.600 0.005 0.000 1.050 65 K CA 1.433 57.702 56.287 -0.030 0.000 0.942 65 K CB -0.095 32.272 32.500 -0.222 0.000 0.724 65 K HN 0.347 nan 8.250 nan 0.000 0.446 66 K N 1.131 121.534 120.400 0.004 0.000 1.977 66 K HA -0.129 4.069 4.320 -0.204 0.000 0.218 66 K C 1.833 178.441 176.600 0.012 0.000 1.051 66 K CA 1.565 57.856 56.287 0.006 0.000 0.953 66 K CB -0.356 32.149 32.500 0.008 0.000 0.727 66 K HN 0.042 nan 8.250 nan 0.000 0.445 67 I N -0.110 120.475 120.570 0.025 0.000 2.069 67 I HA -0.244 3.803 4.170 -0.204 0.000 0.237 67 I C 0.612 176.712 176.117 -0.028 0.000 1.053 67 I CA 1.168 62.478 61.300 0.016 0.000 1.311 67 I CB -0.119 37.910 38.000 0.049 0.000 1.030 67 I HN 0.024 nan 8.210 nan 0.000 0.398 68 L N 1.692 122.923 121.223 0.013 0.000 2.445 68 L HA 0.240 4.457 4.340 -0.204 0.000 0.252 68 L C -1.678 175.265 176.870 0.122 0.000 1.105 68 L CA -1.216 53.612 54.840 -0.018 0.000 0.943 68 L CB 1.259 43.283 42.059 -0.057 0.000 1.277 68 L HN -0.043 nan 8.230 nan 0.000 0.465 69 P HA -0.026 nan 4.420 nan 0.000 0.219 69 P C 0.639 178.024 177.300 0.142 0.000 1.154 69 P CA 0.937 64.101 63.100 0.106 0.000 0.826 69 P CB 0.354 32.074 31.700 0.033 0.000 0.795 70 N N 0.463 119.200 118.700 0.062 0.000 2.396 70 N HA 0.001 4.618 4.740 -0.204 0.000 0.180 70 N C 1.183 176.723 175.510 0.049 0.000 1.028 70 N CA 0.449 53.525 53.050 0.043 0.000 0.893 70 N CB -0.961 37.521 38.487 -0.009 0.000 0.967 70 N HN 0.158 nan 8.380 nan 0.000 0.440 71 A N 0.485 123.325 122.820 0.033 0.000 2.433 71 A HA 0.229 4.427 4.320 -0.204 0.000 0.250 71 A C 0.171 177.691 177.584 -0.106 0.000 1.113 71 A CA -0.150 51.832 52.037 -0.091 0.000 0.794 71 A CB 0.287 19.145 19.000 -0.235 0.000 1.067 71 A HN -0.001 nan 8.150 nan 0.000 0.510 72 V N 0.898 120.679 119.914 -0.221 0.000 2.350 72 V HA 0.306 4.304 4.120 -0.204 0.000 0.276 72 V C -1.030 174.904 176.094 -0.266 0.000 1.028 72 V CA -0.053 62.178 62.300 -0.115 0.000 0.860 72 V CB 0.039 31.833 31.823 -0.047 0.000 0.990 72 V HN 0.628 nan 8.190 nan 0.000 0.453 73 Y N 5.367 125.722 120.300 0.091 0.000 2.330 73 Y HA 0.712 5.141 4.550 -0.202 0.000 0.336 73 Y C 0.045 176.045 175.900 0.167 0.000 1.036 73 Y CA -0.634 57.553 58.100 0.145 0.000 1.125 73 Y CB 1.473 40.051 38.460 0.197 0.000 1.194 73 Y HN 0.414 nan 8.280 nan 0.000 0.469 74 L N 5.986 127.385 121.223 0.294 0.000 2.431 74 L HA 0.504 4.722 4.340 -0.204 0.000 0.266 74 L C -2.618 174.422 176.870 0.282 0.000 0.978 74 L CA -2.349 52.621 54.840 0.217 0.000 0.822 74 L CB 2.773 44.918 42.059 0.143 0.000 1.310 74 L HN 0.387 nan 8.230 nan 0.000 0.409 75 P HA 0.085 nan 4.420 nan 0.000 0.276 75 P C -0.491 176.920 177.300 0.185 0.000 1.230 75 P CA -0.468 62.776 63.100 0.239 0.000 0.776 75 P CB 1.018 32.758 31.700 0.066 0.000 0.888 76 M N 4.049 123.777 119.600 0.214 0.000 2.250 76 M HA 0.008 4.365 4.480 -0.204 0.000 0.337 76 M C 0.184 176.508 176.300 0.039 0.000 1.161 76 M CA 0.834 56.257 55.300 0.205 0.000 1.088 76 M CB 0.103 32.841 32.600 0.229 0.000 1.639 76 M HN 0.256 nan 8.290 nan 0.000 0.447 77 R N 4.082 124.479 120.500 -0.172 0.000 2.564 77 R HA 0.148 4.365 4.340 -0.204 0.000 0.282 77 R C 0.467 176.335 176.300 -0.720 0.000 1.573 77 R CA -0.343 55.499 56.100 -0.430 0.000 1.588 77 R CB 0.525 30.543 30.300 -0.470 0.000 1.154 77 R HN 0.764 nan 8.270 nan 0.000 0.606 78 K N 1.340 121.550 120.400 -0.317 0.000 2.160 78 K HA -0.238 3.959 4.320 -0.204 0.000 0.206 78 K C 0.746 177.216 176.600 -0.217 0.000 1.047 78 K CA 1.923 58.092 56.287 -0.196 0.000 0.930 78 K CB 0.424 32.931 32.500 0.012 0.000 0.720 78 K HN 0.312 nan 8.250 nan 0.000 0.450 79 E N -0.118 119.954 120.200 -0.212 0.000 2.072 79 E HA -0.136 4.091 4.350 -0.204 0.000 0.191 79 E C 1.936 178.424 176.600 -0.187 0.000 0.985 79 E CA 1.177 57.501 56.400 -0.127 0.000 0.801 79 E CB -0.355 29.297 29.700 -0.080 0.000 0.750 79 E HN 0.031 nan 8.360 nan 0.000 0.452 80 V N 0.787 120.480 119.914 -0.369 0.000 2.332 80 V HA -0.284 3.713 4.120 -0.204 0.000 0.248 80 V C 1.857 177.818 176.094 -0.221 0.000 1.055 80 V CA 1.827 63.926 62.300 -0.336 0.000 1.038 80 V CB -0.673 30.877 31.823 -0.454 0.000 0.651 80 V HN 0.254 nan 8.190 nan 0.000 0.450 81 Y N -0.070 120.139 120.300 -0.152 0.000 2.263 81 Y HA -0.117 4.321 4.550 -0.186 0.000 0.292 81 Y C 2.546 178.525 175.900 0.130 0.000 1.130 81 Y CA 0.996 59.006 58.100 -0.150 0.000 1.179 81 Y CB -1.049 37.160 38.460 -0.419 0.000 0.998 81 Y HN 0.247 nan 8.280 nan 0.000 0.532 82 Q N 0.826 120.757 119.800 0.220 0.000 2.226 82 Q HA -0.183 4.035 4.340 -0.204 0.000 0.204 82 Q C 1.817 177.919 176.000 0.169 0.000 0.975 82 Q CA 1.648 57.583 55.803 0.221 0.000 0.866 82 Q CB -0.201 28.622 28.738 0.142 0.000 0.915 82 Q HN 0.580 nan 8.270 nan 0.000 0.440 83 Q N -1.210 118.656 119.800 0.110 0.000 2.049 83 Q HA -0.082 4.136 4.340 -0.204 0.000 0.198 83 Q C 2.097 178.164 176.000 0.113 0.000 0.971 83 Q CA 1.670 57.523 55.803 0.083 0.000 0.833 83 Q CB -0.001 28.759 28.738 0.035 0.000 0.896 83 Q HN 0.251 nan 8.270 nan 0.000 0.434 84 V N 0.356 120.360 119.914 0.149 0.000 2.255 84 V HA -0.309 3.689 4.120 -0.204 0.000 0.247 84 V C 2.311 178.533 176.094 0.213 0.000 1.051 84 V CA 1.922 64.322 62.300 0.168 0.000 1.018 84 V CB -0.886 31.058 31.823 0.202 0.000 0.641 84 V HN 0.386 nan 8.190 nan 0.000 0.445 85 S N -0.339 115.596 115.700 0.391 0.000 2.390 85 S HA -0.317 4.031 4.470 -0.204 0.000 0.234 85 S C 2.226 176.933 174.600 0.178 0.000 1.063 85 S CA 2.519 60.905 58.200 0.311 0.000 1.108 85 S CB -0.417 63.006 63.200 0.372 0.000 0.975 85 S HN 0.616 nan 8.310 nan 0.000 0.442 86 S N 0.620 116.407 115.700 0.145 0.000 2.387 86 S HA 0.056 4.403 4.470 -0.204 0.000 0.226 86 S C 1.952 176.596 174.600 0.072 0.000 1.026 86 S CA 0.639 58.898 58.200 0.099 0.000 0.972 86 S CB -0.220 63.029 63.200 0.081 0.000 0.814 86 S HN 0.496 nan 8.310 nan 0.000 0.477 87 R N 0.747 121.283 120.500 0.061 0.000 2.073 87 R HA -0.020 4.197 4.340 -0.204 0.000 0.234 87 R C 2.194 178.510 176.300 0.027 0.000 1.134 87 R CA 1.393 57.515 56.100 0.037 0.000 0.952 87 R CB -0.636 29.679 30.300 0.025 0.000 0.850 87 R HN 0.408 nan 8.270 nan 0.000 0.433 88 I N 0.796 121.368 120.570 0.005 0.000 2.127 88 I HA -0.302 3.746 4.170 -0.204 0.000 0.241 88 I C 2.339 178.495 176.117 0.066 0.000 1.075 88 I CA 1.178 62.464 61.300 -0.024 0.000 1.334 88 I CB -0.305 37.568 38.000 -0.211 0.000 1.040 88 I HN 0.131 nan 8.210 nan 0.000 0.405 89 M N 0.331 119.995 119.600 0.107 0.000 2.260 89 M HA -0.196 4.162 4.480 -0.204 0.000 0.261 89 M C 1.765 178.111 176.300 0.076 0.000 1.066 89 M CA 1.570 56.929 55.300 0.098 0.000 1.082 89 M CB -1.642 31.010 32.600 0.087 0.000 1.388 89 M HN 0.295 nan 8.290 nan 0.000 0.419 90 N N 0.332 119.070 118.700 0.064 0.000 2.250 90 N HA 0.052 4.670 4.740 -0.204 0.000 0.181 90 N C 1.874 177.422 175.510 0.064 0.000 1.017 90 N CA 0.761 53.843 53.050 0.054 0.000 0.866 90 N CB -0.251 38.260 38.487 0.039 0.000 0.985 90 N HN 0.358 nan 8.380 nan 0.000 0.429 91 L N 0.522 121.789 121.223 0.073 0.000 2.083 91 L HA -0.108 4.110 4.340 -0.204 0.000 0.209 91 L C 2.018 179.011 176.870 0.204 0.000 1.083 91 L CA 0.876 55.783 54.840 0.113 0.000 0.752 91 L CB -0.390 41.732 42.059 0.105 0.000 0.899 91 L HN 0.156 nan 8.230 nan 0.000 0.433 92 L N -0.933 120.389 121.223 0.165 0.000 2.093 92 L HA -0.182 4.036 4.340 -0.204 0.000 0.208 92 L C 2.754 179.735 176.870 0.185 0.000 1.085 92 L CA 0.947 55.900 54.840 0.188 0.000 0.755 92 L CB -0.482 41.634 42.059 0.095 0.000 0.904 92 L HN 0.197 nan 8.230 nan 0.000 0.435 93 R N 0.061 120.631 120.500 0.118 0.000 2.103 93 R HA -0.187 4.030 4.340 -0.204 0.000 0.242 93 R C 2.159 178.496 176.300 0.062 0.000 1.142 93 R CA 1.353 57.503 56.100 0.083 0.000 0.960 93 R CB -0.188 30.145 30.300 0.055 0.000 0.858 93 R HN 0.298 nan 8.270 nan 0.000 0.439 94 E N -0.613 119.607 120.200 0.034 0.000 2.333 94 E HA -0.208 4.020 4.350 -0.204 0.000 0.200 94 E C 1.244 177.731 176.600 -0.189 0.000 1.010 94 E CA 1.340 57.686 56.400 -0.091 0.000 0.841 94 E CB 0.020 29.621 29.700 -0.165 0.000 0.757 94 E HN 0.520 nan 8.360 nan 0.000 0.508 95 Y N -1.166 119.144 120.300 0.016 0.000 2.535 95 Y HA 0.167 4.596 4.550 -0.202 0.000 0.266 95 Y C 1.040 176.956 175.900 0.026 0.000 1.088 95 Y CA 0.094 58.206 58.100 0.019 0.000 1.285 95 Y CB 1.011 39.481 38.460 0.016 0.000 1.166 95 Y HN -0.212 nan 8.280 nan 0.000 0.525 96 S N -0.909 114.893 115.700 0.171 0.000 2.535 96 S HA 0.278 4.626 4.470 -0.204 0.000 0.272 96 S C -0.294 174.357 174.600 0.086 0.000 1.149 96 S CA -0.640 57.628 58.200 0.112 0.000 0.888 96 S CB 1.069 64.340 63.200 0.118 0.000 1.110 96 S HN 0.179 nan 8.310 nan 0.000 0.463 97 E N 2.584 122.823 120.200 0.065 0.000 2.042 97 E HA 0.144 4.372 4.350 -0.204 0.000 0.189 97 E C -0.110 176.525 176.600 0.059 0.000 0.974 97 E CA 0.706 57.137 56.400 0.052 0.000 0.806 97 E CB -0.100 29.623 29.700 0.038 0.000 0.769 97 E HN 0.551 nan 8.360 nan 0.000 0.451 98 K N 1.559 121.996 120.400 0.062 0.000 2.165 98 K HA 0.159 4.357 4.320 -0.204 0.000 0.270 98 K C -0.498 176.155 176.600 0.088 0.000 1.091 98 K CA 0.147 56.474 56.287 0.067 0.000 1.019 98 K CB -0.120 32.418 32.500 0.064 0.000 1.101 98 K HN 0.190 nan 8.250 nan 0.000 0.397 99 I N 1.167 121.790 120.570 0.088 0.000 2.498 99 I HA 0.175 4.223 4.170 -0.204 0.000 0.290 99 I C -1.067 175.120 176.117 0.116 0.000 1.032 99 I CA -0.683 60.681 61.300 0.107 0.000 1.073 99 I CB 1.644 39.697 38.000 0.089 0.000 1.251 99 I HN 0.484 nan 8.210 nan 0.000 0.426 100 E N 8.413 128.715 120.200 0.171 0.000 2.070 100 E HA 0.358 4.586 4.350 -0.204 0.000 0.261 100 E C -0.915 175.805 176.600 0.200 0.000 0.926 100 E CA -0.639 55.874 56.400 0.189 0.000 0.760 100 E CB 0.790 30.620 29.700 0.218 0.000 1.133 100 E HN 0.598 nan 8.360 nan 0.000 0.420 101 I N 4.316 124.955 120.570 0.115 0.000 2.421 101 I HA 0.054 4.101 4.170 -0.204 0.000 0.291 101 I C 1.012 177.179 176.117 0.083 0.000 1.089 101 I CA 0.039 61.378 61.300 0.065 0.000 1.354 101 I CB 1.036 39.063 38.000 0.046 0.000 1.413 101 I HN 0.621 nan 8.210 nan 0.000 0.513 102 A N 5.026 127.891 122.820 0.076 0.000 2.115 102 A HA 0.207 4.404 4.320 -0.204 0.000 0.211 102 A C 0.869 178.486 177.584 0.055 0.000 1.169 102 A CA 0.796 52.908 52.037 0.125 0.000 0.787 102 A CB 0.158 19.307 19.000 0.249 0.000 0.858 102 A HN 0.738 nan 8.150 nan 0.000 0.474 103 S N -2.584 113.108 115.700 -0.013 0.000 2.655 103 S HA 0.354 4.702 4.470 -0.204 0.000 0.266 103 S C 0.465 175.039 174.600 -0.042 0.000 1.149 103 S CA 0.095 58.287 58.200 -0.014 0.000 0.818 103 S CB -0.244 62.935 63.200 -0.034 0.000 1.130 103 S HN 0.334 nan 8.310 nan 0.000 0.476 104 I N 1.195 121.781 120.570 0.028 0.000 2.657 104 I HA -0.109 3.938 4.170 -0.204 0.000 0.261 104 I C 1.096 177.160 176.117 -0.088 0.000 1.212 104 I CA 2.321 63.680 61.300 0.098 0.000 1.453 104 I CB -0.140 38.049 38.000 0.315 0.000 1.092 104 I HN 0.812 nan 8.210 nan 0.000 0.452 105 D N -0.153 120.040 120.400 -0.345 0.000 2.516 105 D HA 0.011 4.529 4.640 -0.204 0.000 0.241 105 D C -0.022 175.447 176.300 -1.384 0.000 1.246 105 D CA -0.171 53.272 54.000 -0.928 0.000 0.808 105 D CB 0.281 40.743 40.800 -0.563 0.000 1.147 105 D HN 0.561 nan 8.370 nan 0.000 0.527 106 E N 0.259 119.963 120.200 -0.827 0.000 2.308 106 E HA 0.671 4.898 4.350 -0.204 0.000 0.275 106 E C -1.668 174.605 176.600 -0.546 0.000 0.890 106 E CA -1.228 54.674 56.400 -0.829 0.000 0.754 106 E CB 2.402 31.749 29.700 -0.589 0.000 1.207 106 E HN 0.080 nan 8.360 nan 0.000 0.426 107 A N 2.613 125.058 122.820 -0.625 0.000 2.475 107 A HA 0.621 4.819 4.320 -0.204 0.000 0.301 107 A C -1.915 175.482 177.584 -0.311 0.000 1.059 107 A CA -0.779 51.080 52.037 -0.297 0.000 0.710 107 A CB 1.033 19.932 19.000 -0.168 0.000 1.288 107 A HN 0.567 nan 8.150 nan 0.000 0.408 108 Y N 1.131 121.494 120.300 0.105 0.000 2.331 108 Y HA 0.543 4.972 4.550 -0.202 0.000 0.338 108 Y C -0.279 175.681 175.900 0.101 0.000 0.976 108 Y CA -0.494 57.707 58.100 0.169 0.000 1.137 108 Y CB 1.345 39.921 38.460 0.194 0.000 1.172 108 Y HN 0.472 nan 8.280 nan 0.000 0.478 109 L N 3.525 124.879 121.223 0.219 0.000 2.325 109 L HA 0.335 4.552 4.340 -0.204 0.000 0.279 109 L C -0.090 176.887 176.870 0.178 0.000 1.054 109 L CA -0.497 54.441 54.840 0.163 0.000 0.804 109 L CB 0.838 42.965 42.059 0.114 0.000 1.200 109 L HN 0.557 nan 8.230 nan 0.000 0.436 110 D N 3.071 123.557 120.400 0.142 0.000 2.317 110 D HA 0.270 4.788 4.640 -0.204 0.000 0.234 110 D C 0.182 176.545 176.300 0.105 0.000 1.112 110 D CA -0.285 53.789 54.000 0.122 0.000 0.840 110 D CB 1.163 42.022 40.800 0.097 0.000 1.078 110 D HN 0.563 nan 8.370 nan 0.000 0.486 111 I N 0.878 121.511 120.570 0.106 0.000 3.762 111 I HA 0.186 4.233 4.170 -0.204 0.000 0.333 111 I C 0.987 177.147 176.117 0.071 0.000 1.566 111 I CA -0.608 60.748 61.300 0.093 0.000 1.129 111 I CB 0.448 38.509 38.000 0.103 0.000 1.218 111 I HN -0.017 nan 8.210 nan 0.000 0.456 112 S N 1.543 117.279 115.700 0.060 0.000 2.353 112 S HA -0.146 4.202 4.470 -0.204 0.000 0.222 112 S C 1.027 175.643 174.600 0.027 0.000 1.035 112 S CA 1.693 59.915 58.200 0.036 0.000 1.025 112 S CB -0.289 62.931 63.200 0.032 0.000 0.902 112 S HN 0.593 nan 8.310 nan 0.000 0.440 113 D N 0.707 121.126 120.400 0.032 0.000 2.690 113 D HA 0.174 4.692 4.640 -0.204 0.000 0.236 113 D C 0.819 177.139 176.300 0.033 0.000 1.218 113 D CA 0.205 54.221 54.000 0.027 0.000 0.829 113 D CB 0.349 41.164 40.800 0.025 0.000 1.009 113 D HN 0.364 nan 8.370 nan 0.000 0.482 114 K N -0.436 119.988 120.400 0.041 0.000 2.631 114 K HA 0.107 4.304 4.320 -0.204 0.000 0.200 114 K C 0.681 177.312 176.600 0.051 0.000 1.481 114 K CA 0.343 56.661 56.287 0.052 0.000 1.087 114 K CB 1.769 34.313 32.500 0.074 0.000 1.502 114 K HN 0.056 nan 8.250 nan 0.000 0.560 115 V N -0.941 119.001 119.914 0.046 0.000 2.960 115 V HA 0.502 4.500 4.120 -0.204 0.000 0.315 115 V C 0.671 176.773 176.094 0.013 0.000 1.087 115 V CA -0.927 61.398 62.300 0.041 0.000 0.982 115 V CB 2.522 34.381 31.823 0.061 0.000 1.039 115 V HN 0.042 nan 8.190 nan 0.000 0.437 116 R N 0.397 120.899 120.500 0.003 0.000 2.175 116 R HA 0.259 4.476 4.340 -0.204 0.000 0.202 116 R C -0.149 176.114 176.300 -0.062 0.000 1.018 116 R CA 1.201 57.288 56.100 -0.021 0.000 1.029 116 R CB 0.333 30.627 30.300 -0.009 0.000 0.959 116 R HN 1.062 nan 8.270 nan 0.000 0.480 117 D N -3.631 116.732 120.400 -0.060 0.000 2.692 117 D HA -0.014 4.503 4.640 -0.204 0.000 0.303 117 D C -0.066 176.200 176.300 -0.057 0.000 1.278 117 D CA -0.696 53.222 54.000 -0.135 0.000 0.852 117 D CB -0.224 40.528 40.800 -0.080 0.000 1.375 117 D HN -0.245 nan 8.370 nan 0.000 0.453 118 Y N -0.023 120.303 120.300 0.044 0.000 2.403 118 Y HA 0.013 4.441 4.550 -0.203 0.000 0.291 118 Y C 2.556 178.508 175.900 0.087 0.000 1.143 118 Y CA 1.068 59.206 58.100 0.063 0.000 1.257 118 Y CB -0.351 38.136 38.460 0.046 0.000 0.984 118 Y HN 0.351 nan 8.280 nan 0.000 0.550 119 R N 0.372 120.987 120.500 0.192 0.000 2.062 119 R HA -0.148 4.070 4.340 -0.204 0.000 0.231 119 R C 2.058 178.463 176.300 0.176 0.000 1.136 119 R CA 1.688 57.874 56.100 0.144 0.000 0.948 119 R CB -0.084 30.262 30.300 0.077 0.000 0.845 119 R HN 0.386 nan 8.270 nan 0.000 0.430 120 E N -0.132 120.144 120.200 0.128 0.000 2.072 120 E HA -0.177 4.050 4.350 -0.204 0.000 0.191 120 E C 1.964 178.644 176.600 0.135 0.000 0.985 120 E CA 0.965 57.433 56.400 0.114 0.000 0.801 120 E CB -0.103 29.641 29.700 0.073 0.000 0.750 120 E HN 0.392 nan 8.360 nan 0.000 0.452 121 A N 1.343 124.257 122.820 0.157 0.000 1.859 121 A HA -0.274 3.923 4.320 -0.204 0.000 0.217 121 A C 2.082 179.768 177.584 0.170 0.000 1.198 121 A CA 1.859 54.000 52.037 0.172 0.000 0.629 121 A CB -1.129 18.022 19.000 0.252 0.000 0.830 121 A HN 0.438 nan 8.150 nan 0.000 0.446 122 Y N 1.572 121.927 120.300 0.092 0.000 2.114 122 Y HA -0.295 4.132 4.550 -0.204 0.000 0.282 122 Y C 2.331 178.252 175.900 0.035 0.000 1.165 122 Y CA 2.390 60.524 58.100 0.056 0.000 1.148 122 Y CB -0.273 38.218 38.460 0.052 0.000 0.972 122 Y HN 0.384 nan 8.280 nan 0.000 0.504 123 N N 0.289 119.098 118.700 0.181 0.000 2.166 123 N HA -0.189 4.428 4.740 -0.204 0.000 0.186 123 N C 1.860 177.358 175.510 -0.020 0.000 1.019 123 N CA 1.468 54.566 53.050 0.080 0.000 0.856 123 N CB -0.563 38.005 38.487 0.136 0.000 0.993 123 N HN 0.394 nan 8.380 nan 0.000 0.426 124 L N 1.386 122.612 121.223 0.005 0.000 2.046 124 L HA -0.026 4.192 4.340 -0.204 0.000 0.208 124 L C 2.236 179.021 176.870 -0.141 0.000 1.077 124 L CA 1.583 56.410 54.840 -0.021 0.000 0.747 124 L CB -0.999 41.077 42.059 0.029 0.000 0.896 124 L HN 0.109 nan 8.230 nan 0.000 0.432 125 G N -0.349 108.355 108.800 -0.160 0.000 2.514 125 G HA2 -0.288 3.550 3.960 -0.204 0.000 0.217 125 G HA3 -0.288 3.550 3.960 -0.204 0.000 0.217 125 G C 1.583 176.322 174.900 -0.269 0.000 1.198 125 G CA 1.145 46.107 45.100 -0.229 0.000 0.780 125 G HN 0.385 nan 8.290 nan 0.000 0.565 126 L N 0.212 121.235 121.223 -0.333 0.000 2.034 126 L HA -0.216 4.002 4.340 -0.204 0.000 0.217 126 L C 2.823 179.600 176.870 -0.155 0.000 1.077 126 L CA 2.152 56.840 54.840 -0.253 0.000 0.769 126 L CB -0.569 41.360 42.059 -0.217 0.000 0.890 126 L HN 0.434 nan 8.230 nan 0.000 0.435 127 E N 0.425 120.548 120.200 -0.128 0.000 2.051 127 E HA -0.219 4.009 4.350 -0.204 0.000 0.192 127 E C 2.319 178.821 176.600 -0.162 0.000 0.991 127 E CA 1.089 57.447 56.400 -0.071 0.000 0.799 127 E CB -0.013 29.702 29.700 0.025 0.000 0.748 127 E HN 0.422 nan 8.360 nan 0.000 0.449 128 I N 0.844 121.185 120.570 -0.382 0.000 2.163 128 I HA -0.330 3.718 4.170 -0.204 0.000 0.243 128 I C 2.461 178.438 176.117 -0.233 0.000 1.085 128 I CA 1.360 62.359 61.300 -0.500 0.000 1.347 128 I CB -0.253 37.432 38.000 -0.525 0.000 1.044 128 I HN 0.094 nan 8.210 nan 0.000 0.408 129 K N 0.547 120.836 120.400 -0.185 0.000 2.063 129 K HA -0.176 4.022 4.320 -0.204 0.000 0.208 129 K C 1.909 178.456 176.600 -0.088 0.000 1.048 129 K CA 1.486 57.698 56.287 -0.125 0.000 0.928 129 K CB -0.238 32.190 32.500 -0.121 0.000 0.713 129 K HN 0.402 nan 8.250 nan 0.000 0.442 130 N N 0.703 119.359 118.700 -0.074 0.000 2.188 130 N HA -0.163 4.455 4.740 -0.204 0.000 0.184 130 N C 1.784 177.282 175.510 -0.019 0.000 1.018 130 N CA 0.993 54.022 53.050 -0.036 0.000 0.858 130 N CB 0.007 38.483 38.487 -0.018 0.000 0.989 130 N HN 0.034 nan 8.380 nan 0.000 0.426 131 K N 1.893 122.288 120.400 -0.008 0.000 2.103 131 K HA 0.064 4.261 4.320 -0.204 0.000 0.204 131 K C 1.806 178.410 176.600 0.007 0.000 1.052 131 K CA 0.839 57.150 56.287 0.040 0.000 0.945 131 K CB -0.307 32.281 32.500 0.148 0.000 0.722 131 K HN 0.150 nan 8.250 nan 0.000 0.443 132 I N 0.278 120.827 120.570 -0.035 0.000 2.439 132 I HA -0.161 3.887 4.170 -0.204 0.000 0.251 132 I C 1.923 177.997 176.117 -0.073 0.000 1.139 132 I CA 0.321 61.578 61.300 -0.072 0.000 1.438 132 I CB -0.171 37.753 38.000 -0.126 0.000 1.085 132 I HN 0.094 nan 8.210 nan 0.000 0.427 133 L N 0.890 122.079 121.223 -0.057 0.000 2.109 133 L HA -0.127 4.091 4.340 -0.204 0.000 0.207 133 L C 2.328 179.182 176.870 -0.027 0.000 1.086 133 L CA 1.823 56.637 54.840 -0.044 0.000 0.760 133 L CB -0.557 41.480 42.059 -0.036 0.000 0.910 133 L HN 0.171 nan 8.230 nan 0.000 0.437 134 E N -0.552 119.638 120.200 -0.016 0.000 2.017 134 E HA -0.215 4.012 4.350 -0.204 0.000 0.193 134 E C 2.017 178.612 176.600 -0.008 0.000 0.997 134 E CA 1.495 57.891 56.400 -0.006 0.000 0.804 134 E CB -0.057 29.646 29.700 0.004 0.000 0.757 134 E HN 0.443 nan 8.360 nan 0.000 0.448 135 K N -0.081 120.313 120.400 -0.009 0.000 2.243 135 K HA -0.006 4.191 4.320 -0.204 0.000 0.201 135 K C 1.289 177.878 176.600 -0.018 0.000 1.051 135 K CA 0.688 56.970 56.287 -0.008 0.000 0.970 135 K CB 0.387 32.888 32.500 0.000 0.000 0.755 135 K HN 0.019 nan 8.250 nan 0.000 0.465 136 E N 0.070 120.249 120.200 -0.035 0.000 2.641 136 E HA 0.062 4.289 4.350 -0.204 0.000 0.224 136 E C -0.206 176.367 176.600 -0.046 0.000 0.951 136 E CA 0.021 56.395 56.400 -0.044 0.000 1.102 136 E CB 0.908 30.565 29.700 -0.072 0.000 1.091 136 E HN 0.054 nan 8.360 nan 0.000 0.507 137 K N 0.177 120.552 120.400 -0.040 0.000 3.363 137 K HA -0.203 3.994 4.320 -0.204 0.000 0.313 137 K C 0.408 176.979 176.600 -0.049 0.000 1.259 137 K CA 0.693 56.960 56.287 -0.033 0.000 0.942 137 K CB -1.656 30.833 32.500 -0.018 0.000 1.229 137 K HN 0.158 nan 8.250 nan 0.000 0.440 138 I N 2.311 122.831 120.570 -0.083 0.000 2.428 138 I HA 0.066 4.114 4.170 -0.204 0.000 0.289 138 I C 1.320 177.371 176.117 -0.109 0.000 1.019 138 I CA -0.126 61.105 61.300 -0.114 0.000 1.351 138 I CB 1.178 39.064 38.000 -0.190 0.000 1.412 138 I HN 0.157 nan 8.210 nan 0.000 0.513 139 T N 5.021 119.525 114.554 -0.083 0.000 2.845 139 T HA 0.654 4.882 4.350 -0.204 0.000 0.288 139 T C -0.079 174.604 174.700 -0.029 0.000 0.980 139 T CA -0.595 61.475 62.100 -0.049 0.000 1.071 139 T CB 1.317 70.181 68.868 -0.007 0.000 0.941 139 T HN 0.447 nan 8.240 nan 0.000 0.487 140 V N 0.559 120.462 119.914 -0.017 0.000 3.166 140 V HA 0.916 4.914 4.120 -0.204 0.000 0.317 140 V C -0.303 175.789 176.094 -0.004 0.000 1.136 140 V CA -0.846 61.474 62.300 0.034 0.000 1.035 140 V CB 1.797 33.664 31.823 0.074 0.000 1.110 140 V HN 0.996 nan 8.190 nan 0.000 0.450 141 T N 1.242 115.785 114.554 -0.019 0.000 2.848 141 T HA 0.676 4.904 4.350 -0.204 0.000 0.285 141 T C -0.826 173.841 174.700 -0.054 0.000 0.995 141 T CA -0.295 61.792 62.100 -0.022 0.000 0.970 141 T CB 1.482 70.357 68.868 0.012 0.000 0.976 141 T HN 0.764 nan 8.240 nan 0.000 0.441 142 V N 2.431 122.323 119.914 -0.037 0.000 2.459 142 V HA 0.823 4.821 4.120 -0.204 0.000 0.295 142 V C 0.552 176.677 176.094 0.053 0.000 1.029 142 V CA -0.760 61.522 62.300 -0.030 0.000 0.874 142 V CB 1.830 33.609 31.823 -0.073 0.000 0.985 142 V HN 1.011 nan 8.190 nan 0.000 0.438 143 G N 4.492 113.378 108.800 0.144 0.000 2.478 143 G HA2 0.761 4.598 3.960 -0.204 0.000 0.317 143 G HA3 0.761 4.598 3.960 -0.204 0.000 0.317 143 G C -1.054 173.942 174.900 0.160 0.000 1.259 143 G CA -0.471 44.727 45.100 0.164 0.000 0.933 143 G HN 0.606 nan 8.290 nan 0.000 0.478 144 I N 1.683 122.316 120.570 0.105 0.000 2.406 144 I HA 0.621 4.669 4.170 -0.204 0.000 0.290 144 I C 0.169 176.304 176.117 0.030 0.000 0.999 144 I CA -0.381 60.983 61.300 0.107 0.000 1.124 144 I CB 2.102 40.174 38.000 0.119 0.000 1.289 144 I HN 0.520 nan 8.210 nan 0.000 0.441 145 S N 3.232 118.993 115.700 0.100 0.000 2.724 145 S HA 0.288 4.636 4.470 -0.204 0.000 0.278 145 S C 0.365 175.092 174.600 0.212 0.000 1.190 145 S CA -0.729 57.505 58.200 0.057 0.000 0.860 145 S CB 1.373 64.625 63.200 0.086 0.000 1.206 145 S HN 0.745 nan 8.310 nan 0.000 0.507 146 K N 0.341 120.857 120.400 0.193 0.000 2.296 146 K HA 0.071 4.269 4.320 -0.204 0.000 0.200 146 K C 0.293 177.011 176.600 0.196 0.000 1.048 146 K CA 0.967 57.383 56.287 0.215 0.000 0.966 146 K CB -0.427 32.166 32.500 0.156 0.000 0.754 146 K HN 0.487 nan 8.250 nan 0.000 0.466 147 N N -0.493 118.339 118.700 0.219 0.000 2.972 147 N HA 0.153 4.771 4.740 -0.204 0.000 0.262 147 N C -0.268 175.351 175.510 0.182 0.000 1.478 147 N CA -1.054 52.142 53.050 0.244 0.000 0.841 147 N CB 1.012 39.724 38.487 0.375 0.000 1.512 147 N HN -0.257 nan 8.380 nan 0.000 0.548 148 K N -0.457 120.015 120.400 0.120 0.000 2.025 148 K HA -0.021 4.176 4.320 -0.204 0.000 0.207 148 K C 1.483 178.027 176.600 -0.093 0.000 1.049 148 K CA 1.564 57.822 56.287 -0.048 0.000 0.933 148 K CB -0.404 31.877 32.500 -0.365 0.000 0.714 148 K HN 0.326 nan 8.250 nan 0.000 0.438 149 V N 0.858 120.619 119.914 -0.256 0.000 2.255 149 V HA -0.243 3.755 4.120 -0.204 0.000 0.247 149 V C 2.016 177.884 176.094 -0.376 0.000 1.051 149 V CA 1.831 63.892 62.300 -0.398 0.000 1.018 149 V CB -0.562 30.849 31.823 -0.687 0.000 0.641 149 V HN 0.173 nan 8.190 nan 0.000 0.445 150 F N 0.426 120.276 119.950 -0.166 0.000 2.407 150 F HA 0.067 4.473 4.527 -0.202 0.000 0.299 150 F C 2.296 178.048 175.800 -0.081 0.000 1.097 150 F CA 0.950 58.884 58.000 -0.110 0.000 1.422 150 F CB -0.634 38.317 39.000 -0.082 0.000 1.067 150 F HN 0.076 nan 8.300 nan 0.000 0.539 151 A N -0.134 122.737 122.820 0.086 0.000 1.929 151 A HA -0.155 4.043 4.320 -0.204 0.000 0.216 151 A C 2.210 179.729 177.584 -0.109 0.000 1.176 151 A CA 1.401 53.481 52.037 0.071 0.000 0.628 151 A CB -0.536 18.572 19.000 0.181 0.000 0.816 151 A HN 0.304 nan 8.150 nan 0.000 0.444 152 K N -0.069 120.104 120.400 -0.378 0.000 2.026 152 K HA -0.097 4.100 4.320 -0.204 0.000 0.208 152 K C 1.695 178.146 176.600 -0.249 0.000 1.048 152 K CA 1.739 57.641 56.287 -0.641 0.000 0.929 152 K CB -0.350 31.786 32.500 -0.607 0.000 0.713 152 K HN 0.464 nan 8.250 nan 0.000 0.439 153 I N 0.943 121.405 120.570 -0.182 0.000 2.286 153 I HA -0.261 3.787 4.170 -0.204 0.000 0.248 153 I C 2.414 178.518 176.117 -0.023 0.000 1.115 153 I CA 1.119 62.352 61.300 -0.112 0.000 1.392 153 I CB -0.338 37.572 38.000 -0.150 0.000 1.065 153 I HN 0.273 nan 8.210 nan 0.000 0.418 154 A N 0.767 123.596 122.820 0.014 0.000 1.908 154 A HA -0.203 3.995 4.320 -0.204 0.000 0.218 154 A C 2.545 180.166 177.584 0.062 0.000 1.181 154 A CA 2.048 54.112 52.037 0.047 0.000 0.627 154 A CB -0.870 18.167 19.000 0.062 0.000 0.818 154 A HN 0.433 nan 8.150 nan 0.000 0.445 155 A N 0.001 122.878 122.820 0.094 0.000 1.873 155 A HA -0.144 4.054 4.320 -0.204 0.000 0.215 155 A C 1.759 179.402 177.584 0.097 0.000 1.186 155 A CA 1.769 53.895 52.037 0.149 0.000 0.616 155 A CB -0.627 18.584 19.000 0.353 0.000 0.823 155 A HN 0.453 nan 8.150 nan 0.000 0.442 156 D N -0.047 120.391 120.400 0.063 0.000 2.133 156 D HA -0.193 4.325 4.640 -0.204 0.000 0.195 156 D C 1.912 178.235 176.300 0.038 0.000 0.997 156 D CA 1.603 55.629 54.000 0.043 0.000 0.840 156 D CB -0.423 40.379 40.800 0.004 0.000 0.947 156 D HN 0.501 nan 8.370 nan 0.000 0.452 157 M N -0.098 119.520 119.600 0.029 0.000 2.374 157 M HA -0.039 4.319 4.480 -0.204 0.000 0.264 157 M C 1.842 178.158 176.300 0.027 0.000 1.067 157 M CA 1.067 56.382 55.300 0.025 0.000 1.103 157 M CB 0.128 32.742 32.600 0.022 0.000 1.402 157 M HN -0.025 nan 8.290 nan 0.000 0.444 158 A N 0.541 123.383 122.820 0.036 0.000 2.303 158 A HA 0.084 4.281 4.320 -0.204 0.000 0.217 158 A C 0.914 178.508 177.584 0.017 0.000 1.205 158 A CA -0.295 51.759 52.037 0.029 0.000 0.875 158 A CB -0.128 18.895 19.000 0.040 0.000 0.910 158 A HN 0.446 nan 8.150 nan 0.000 0.501 159 K N 0.782 121.199 120.400 0.029 0.000 2.202 159 K HA 0.319 4.516 4.320 -0.204 0.000 0.238 159 K C -2.018 174.552 176.600 -0.051 0.000 1.070 159 K CA -1.068 55.234 56.287 0.025 0.000 0.859 159 K CB -1.058 31.495 32.500 0.088 0.000 1.140 159 K HN 0.018 nan 8.250 nan 0.000 0.515 160 P HA -0.261 nan 4.420 nan 0.000 0.255 160 P C -0.643 176.614 177.300 -0.071 0.000 1.083 160 P CA 1.086 64.088 63.100 -0.162 0.000 0.755 160 P CB -0.233 31.202 31.700 -0.442 0.000 0.656 161 N N 0.326 119.015 118.700 -0.017 0.000 2.738 161 N HA -0.165 4.453 4.740 -0.204 0.000 0.249 161 N C 0.101 175.599 175.510 -0.020 0.000 1.047 161 N CA 1.656 54.697 53.050 -0.015 0.000 0.707 161 N CB -1.195 37.282 38.487 -0.016 0.000 0.937 161 N HN 0.837 nan 8.380 nan 0.000 0.545 162 G N -0.279 108.513 108.800 -0.013 0.000 2.788 162 G HA2 0.795 4.633 3.960 -0.204 0.000 0.293 162 G HA3 0.795 4.633 3.960 -0.204 0.000 0.293 162 G C -0.889 174.007 174.900 -0.007 0.000 1.305 162 G CA -0.502 44.596 45.100 -0.003 0.000 1.005 162 G HN 0.524 nan 8.290 nan 0.000 0.496 163 I N -0.460 120.118 120.570 0.014 0.000 2.610 163 I HA 0.729 4.777 4.170 -0.204 0.000 0.289 163 I C -1.562 174.613 176.117 0.098 0.000 1.163 163 I CA -0.932 60.372 61.300 0.007 0.000 1.044 163 I CB 2.166 40.094 38.000 -0.120 0.000 1.251 163 I HN 0.539 nan 8.210 nan 0.000 0.424 164 K N 6.211 126.669 120.400 0.096 0.000 2.535 164 K HA 0.658 4.855 4.320 -0.204 0.000 0.251 164 K C -2.233 174.412 176.600 0.075 0.000 0.942 164 K CA -0.509 55.837 56.287 0.098 0.000 0.798 164 K CB 2.175 34.712 32.500 0.061 0.000 1.267 164 K HN 0.381 nan 8.250 nan 0.000 0.434 165 V N 5.332 125.273 119.914 0.045 0.000 2.612 165 V HA 0.526 4.523 4.120 -0.204 0.000 0.301 165 V C -0.155 175.861 176.094 -0.129 0.000 1.046 165 V CA -0.685 61.573 62.300 -0.069 0.000 0.946 165 V CB 1.449 33.210 31.823 -0.103 0.000 1.003 165 V HN 0.715 nan 8.190 nan 0.000 0.459 166 I N 4.411 124.851 120.570 -0.216 0.000 2.464 166 I HA 0.285 4.333 4.170 -0.204 0.000 0.277 166 I C -0.332 175.553 176.117 -0.386 0.000 1.040 166 I CA -0.713 60.463 61.300 -0.207 0.000 1.153 166 I CB 1.364 39.318 38.000 -0.077 0.000 1.274 166 I HN 0.719 nan 8.210 nan 0.000 0.469 167 D N 3.459 123.641 120.400 -0.363 0.000 2.371 167 D HA -0.012 4.506 4.640 -0.204 0.000 0.242 167 D C 0.499 176.746 176.300 -0.089 0.000 1.218 167 D CA -0.224 53.608 54.000 -0.278 0.000 0.945 167 D CB 0.916 41.678 40.800 -0.062 0.000 1.137 167 D HN 0.298 nan 8.370 nan 0.000 0.464 168 D N -0.743 119.704 120.400 0.078 0.000 2.309 168 D HA -0.112 4.406 4.640 -0.204 0.000 0.212 168 D C 1.491 177.761 176.300 -0.049 0.000 0.968 168 D CA 0.776 54.778 54.000 0.004 0.000 0.882 168 D CB 0.058 40.888 40.800 0.050 0.000 0.918 168 D HN 0.543 nan 8.370 nan 0.000 0.503 169 E N 0.276 120.456 120.200 -0.034 0.000 2.016 169 E HA -0.151 4.077 4.350 -0.204 0.000 0.190 169 E C 1.778 178.335 176.600 -0.072 0.000 0.985 169 E CA 0.618 56.992 56.400 -0.043 0.000 0.802 169 E CB 0.102 29.787 29.700 -0.024 0.000 0.762 169 E HN 0.243 nan 8.360 nan 0.000 0.448 170 E N 0.021 120.170 120.200 -0.086 0.000 2.208 170 E HA -0.124 4.103 4.350 -0.204 0.000 0.193 170 E C 1.983 178.496 176.600 -0.144 0.000 0.988 170 E CA 0.460 56.807 56.400 -0.089 0.000 0.828 170 E CB 0.307 29.964 29.700 -0.073 0.000 0.763 170 E HN 0.045 nan 8.360 nan 0.000 0.478 171 V N 1.548 121.308 119.914 -0.257 0.000 2.255 171 V HA -0.287 3.711 4.120 -0.204 0.000 0.247 171 V C 2.356 178.258 176.094 -0.321 0.000 1.051 171 V CA 1.729 63.719 62.300 -0.517 0.000 1.018 171 V CB -0.474 30.956 31.823 -0.655 0.000 0.641 171 V HN 0.214 nan 8.190 nan 0.000 0.445 172 K N 0.006 120.293 120.400 -0.187 0.000 2.032 172 K HA -0.212 3.986 4.320 -0.204 0.000 0.209 172 K C 2.259 178.822 176.600 -0.061 0.000 1.048 172 K CA 1.721 57.947 56.287 -0.101 0.000 0.927 172 K CB -0.516 31.944 32.500 -0.066 0.000 0.712 172 K HN 0.399 nan 8.250 nan 0.000 0.441 173 R N 0.807 121.274 120.500 -0.056 0.000 2.073 173 R HA -0.055 4.163 4.340 -0.204 0.000 0.234 173 R C 2.457 178.756 176.300 -0.001 0.000 1.134 173 R CA 1.129 57.215 56.100 -0.025 0.000 0.952 173 R CB -0.221 30.065 30.300 -0.023 0.000 0.850 173 R HN 0.096 nan 8.270 nan 0.000 0.433 174 L N 0.375 121.606 121.223 0.013 0.000 2.156 174 L HA -0.119 4.098 4.340 -0.204 0.000 0.208 174 L C 2.375 179.311 176.870 0.111 0.000 1.095 174 L CA 0.798 55.688 54.840 0.084 0.000 0.770 174 L CB -0.261 41.907 42.059 0.182 0.000 0.914 174 L HN 0.280 nan 8.230 nan 0.000 0.439 175 I N -0.172 120.460 120.570 0.102 0.000 2.315 175 I HA -0.349 3.698 4.170 -0.204 0.000 0.251 175 I C 2.518 178.662 176.117 0.045 0.000 1.125 175 I CA 1.504 62.860 61.300 0.093 0.000 1.392 175 I CB -0.216 37.817 38.000 0.054 0.000 1.065 175 I HN 0.293 nan 8.210 nan 0.000 0.424 176 R N -0.280 120.237 120.500 0.027 0.000 2.223 176 R HA 0.042 4.260 4.340 -0.204 0.000 0.198 176 R C 1.582 177.890 176.300 0.014 0.000 0.984 176 R CA 0.598 56.707 56.100 0.015 0.000 1.018 176 R CB 0.170 30.474 30.300 0.006 0.000 0.945 176 R HN 0.412 nan 8.270 nan 0.000 0.479 177 E N 0.031 120.242 120.200 0.019 0.000 2.441 177 E HA 0.067 4.295 4.350 -0.204 0.000 0.212 177 E C -0.187 176.422 176.600 0.014 0.000 0.840 177 E CA -0.263 56.145 56.400 0.013 0.000 1.143 177 E CB 0.497 30.203 29.700 0.010 0.000 1.153 177 E HN -0.042 nan 8.360 nan 0.000 0.539 178 L N 2.991 124.228 121.223 0.023 0.000 2.416 178 L HA 0.064 4.282 4.340 -0.204 0.000 0.272 178 L C 0.020 176.889 176.870 -0.001 0.000 1.161 178 L CA 0.033 54.882 54.840 0.014 0.000 0.845 178 L CB 0.554 42.627 42.059 0.024 0.000 1.119 178 L HN -0.152 nan 8.230 nan 0.000 0.464 179 D N 4.191 124.586 120.400 -0.007 0.000 2.451 179 D HA -0.137 4.381 4.640 -0.204 0.000 0.254 179 D C 1.355 177.642 176.300 -0.023 0.000 1.204 179 D CA 0.536 54.528 54.000 -0.013 0.000 0.896 179 D CB 0.442 41.235 40.800 -0.012 0.000 1.136 179 D HN 0.686 nan 8.370 nan 0.000 0.499 180 I N 3.680 124.237 120.570 -0.022 0.000 2.399 180 I HA -0.301 3.747 4.170 -0.204 0.000 0.254 180 I C 1.785 177.883 176.117 -0.032 0.000 1.146 180 I CA 1.246 62.528 61.300 -0.031 0.000 1.412 180 I CB 0.134 38.121 38.000 -0.021 0.000 1.076 180 I HN 0.510 nan 8.210 nan 0.000 0.432 181 A N -0.593 122.213 122.820 -0.024 0.000 2.239 181 A HA -0.102 4.096 4.320 -0.204 0.000 0.209 181 A C 1.193 178.759 177.584 -0.030 0.000 1.171 181 A CA 1.046 53.070 52.037 -0.022 0.000 0.768 181 A CB -0.402 18.588 19.000 -0.017 0.000 0.790 181 A HN 0.429 nan 8.150 nan 0.000 0.478 182 D N -0.754 119.621 120.400 -0.042 0.000 2.395 182 D HA 0.191 4.709 4.640 -0.204 0.000 0.213 182 D C -0.249 175.997 176.300 -0.090 0.000 1.110 182 D CA 0.189 54.157 54.000 -0.054 0.000 0.835 182 D CB 0.647 41.419 40.800 -0.047 0.000 0.965 182 D HN 0.116 nan 8.370 nan 0.000 0.505 183 V N 2.737 122.594 119.914 -0.094 0.000 2.385 183 V HA 0.206 4.204 4.120 -0.204 0.000 0.269 183 V C -2.033 174.021 176.094 -0.068 0.000 1.043 183 V CA -1.743 60.472 62.300 -0.142 0.000 0.906 183 V CB 1.052 32.782 31.823 -0.155 0.000 0.995 183 V HN -0.116 nan 8.190 nan 0.000 0.467 184 P HA -0.010 nan 4.420 nan 0.000 0.262 184 P C 1.026 178.338 177.300 0.020 0.000 1.151 184 P CA 1.930 65.000 63.100 -0.050 0.000 0.757 184 P CB 0.267 31.912 31.700 -0.090 0.000 0.754 185 G N 2.431 111.210 108.800 -0.035 0.000 2.176 185 G HA2 -0.193 3.644 3.960 -0.204 0.000 0.253 185 G HA3 -0.193 3.644 3.960 -0.204 0.000 0.253 185 G C 0.007 174.898 174.900 -0.016 0.000 0.979 185 G CA -0.459 44.601 45.100 -0.067 0.000 0.641 185 G HN 0.499 nan 8.290 nan 0.000 0.530 186 I N 1.902 122.475 120.570 0.006 0.000 2.405 186 I HA 0.537 4.585 4.170 -0.204 0.000 0.280 186 I C 1.089 177.199 176.117 -0.011 0.000 1.027 186 I CA -0.107 61.197 61.300 0.007 0.000 1.161 186 I CB 0.420 38.431 38.000 0.019 0.000 1.300 186 I HN 0.138 nan 8.210 nan 0.000 0.463 187 G N 4.725 113.516 108.800 -0.015 0.000 2.641 187 G HA2 0.237 4.075 3.960 -0.204 0.000 0.239 187 G HA3 0.237 4.075 3.960 -0.204 0.000 0.239 187 G C 0.611 175.502 174.900 -0.015 0.000 1.402 187 G CA -0.355 44.735 45.100 -0.017 0.000 1.046 187 G HN 0.556 nan 8.290 nan 0.000 0.565 188 N N -0.728 117.963 118.700 -0.015 0.000 2.084 188 N HA -0.120 4.497 4.740 -0.204 0.000 0.190 188 N C 2.169 177.671 175.510 -0.013 0.000 1.030 188 N CA 0.890 53.931 53.050 -0.013 0.000 0.849 188 N CB -0.085 38.395 38.487 -0.013 0.000 1.012 188 N HN 0.233 nan 8.380 nan 0.000 0.423 189 I N 1.150 121.711 120.570 -0.015 0.000 2.142 189 I HA -0.189 3.859 4.170 -0.204 0.000 0.240 189 I C 2.153 178.261 176.117 -0.015 0.000 1.078 189 I CA 1.535 62.826 61.300 -0.015 0.000 1.343 189 I CB -1.692 36.298 38.000 -0.017 0.000 1.046 189 I HN 0.159 nan 8.210 nan 0.000 0.405 190 T N 1.264 115.810 114.554 -0.014 0.000 2.821 190 T HA -0.063 4.164 4.350 -0.204 0.000 0.267 190 T C 2.046 176.740 174.700 -0.010 0.000 1.046 190 T CA 1.344 63.437 62.100 -0.012 0.000 1.139 190 T CB -0.353 68.511 68.868 -0.007 0.000 0.871 190 T HN 0.427 nan 8.240 nan 0.000 0.454 191 A N 1.682 124.496 122.820 -0.010 0.000 1.898 191 A HA -0.098 4.099 4.320 -0.204 0.000 0.216 191 A C 2.326 179.904 177.584 -0.011 0.000 1.181 191 A CA 1.123 53.154 52.037 -0.010 0.000 0.620 191 A CB -0.370 18.623 19.000 -0.011 0.000 0.819 191 A HN 0.305 nan 8.150 nan 0.000 0.442 192 E N 0.059 120.252 120.200 -0.012 0.000 2.204 192 E HA -0.130 4.098 4.350 -0.204 0.000 0.194 192 E C 1.877 178.470 176.600 -0.013 0.000 0.989 192 E CA 0.926 57.319 56.400 -0.012 0.000 0.824 192 E CB -0.117 29.576 29.700 -0.011 0.000 0.756 192 E HN 0.654 nan 8.360 nan 0.000 0.477 193 K N 0.235 120.627 120.400 -0.014 0.000 2.062 193 K HA 0.011 4.208 4.320 -0.204 0.000 0.205 193 K C 2.316 178.906 176.600 -0.017 0.000 1.051 193 K CA 0.565 56.842 56.287 -0.017 0.000 0.941 193 K CB -0.025 32.464 32.500 -0.020 0.000 0.719 193 K HN 0.090 nan 8.250 nan 0.000 0.440 194 L N 1.166 122.380 121.223 -0.015 0.000 2.141 194 L HA -0.162 4.055 4.340 -0.204 0.000 0.209 194 L C 2.340 179.203 176.870 -0.012 0.000 1.094 194 L CA 1.234 56.066 54.840 -0.013 0.000 0.763 194 L CB -0.290 41.763 42.059 -0.010 0.000 0.908 194 L HN 0.170 nan 8.230 nan 0.000 0.437 195 K N 0.290 120.683 120.400 -0.011 0.000 2.001 195 K HA -0.157 4.040 4.320 -0.204 0.000 0.208 195 K C 2.136 178.730 176.600 -0.009 0.000 1.048 195 K CA 1.189 57.471 56.287 -0.009 0.000 0.932 195 K CB -0.022 32.473 32.500 -0.009 0.000 0.715 195 K HN 0.162 nan 8.250 nan 0.000 0.437 196 K N 0.835 121.229 120.400 -0.011 0.000 2.107 196 K HA -0.192 4.006 4.320 -0.204 0.000 0.211 196 K C 2.028 178.621 176.600 -0.011 0.000 1.049 196 K CA 1.466 57.746 56.287 -0.011 0.000 0.927 196 K CB -0.267 32.225 32.500 -0.012 0.000 0.714 196 K HN 0.137 nan 8.250 nan 0.000 0.452 197 L N -0.666 120.549 121.223 -0.013 0.000 2.275 197 L HA -0.066 4.151 4.340 -0.204 0.000 0.215 197 L C 1.278 178.142 176.870 -0.010 0.000 1.119 197 L CA 0.873 55.705 54.840 -0.013 0.000 0.790 197 L CB -0.283 41.766 42.059 -0.017 0.000 0.919 197 L HN 0.556 nan 8.230 nan 0.000 0.443 198 G N 0.405 109.200 108.800 -0.008 0.000 2.130 198 G HA2 -0.229 3.608 3.960 -0.204 0.000 0.216 198 G HA3 -0.229 3.608 3.960 -0.204 0.000 0.216 198 G C 0.118 175.015 174.900 -0.005 0.000 0.999 198 G CA -0.446 44.651 45.100 -0.006 0.000 0.686 198 G HN 0.220 nan 8.290 nan 0.000 0.515 199 I N 1.344 121.910 120.570 -0.006 0.000 2.337 199 I HA 0.246 4.293 4.170 -0.204 0.000 0.285 199 I C 0.377 176.491 176.117 -0.006 0.000 1.041 199 I CA -0.609 60.688 61.300 -0.005 0.000 1.199 199 I CB 0.807 38.803 38.000 -0.006 0.000 1.370 199 I HN 0.082 nan 8.210 nan 0.000 0.470 200 N N 4.953 123.650 118.700 -0.005 0.000 2.250 200 N HA 0.129 4.746 4.740 -0.204 0.000 0.190 200 N C 0.023 175.529 175.510 -0.006 0.000 1.116 200 N CA 0.048 53.095 53.050 -0.006 0.000 0.881 200 N CB 1.167 39.651 38.487 -0.004 0.000 1.006 200 N HN 0.475 nan 8.380 nan 0.000 0.491 201 K N 0.632 121.029 120.400 -0.004 0.000 2.469 201 K HA 0.286 4.484 4.320 -0.204 0.000 0.254 201 K C 0.832 177.431 176.600 -0.002 0.000 0.939 201 K CA -0.568 55.718 56.287 -0.002 0.000 0.812 201 K CB 2.389 34.891 32.500 0.003 0.000 1.301 201 K HN -0.158 nan 8.250 nan 0.000 0.433 202 L N 1.321 122.543 121.223 -0.003 0.000 2.081 202 L HA -0.206 4.012 4.340 -0.204 0.000 0.212 202 L C 2.092 178.966 176.870 0.006 0.000 1.080 202 L CA 1.364 56.201 54.840 -0.006 0.000 0.754 202 L CB -0.045 42.017 42.059 0.005 0.000 0.893 202 L HN 0.467 nan 8.230 nan 0.000 0.433 203 V N -0.175 119.747 119.914 0.013 0.000 2.626 203 V HA -0.267 3.731 4.120 -0.204 0.000 0.252 203 V C 1.687 177.789 176.094 0.013 0.000 1.067 203 V CA 2.048 64.356 62.300 0.014 0.000 1.081 203 V CB -0.433 31.398 31.823 0.013 0.000 0.686 203 V HN 0.521 nan 8.190 nan 0.000 0.468 204 D N 0.066 120.472 120.400 0.010 0.000 2.309 204 D HA -0.126 4.392 4.640 -0.204 0.000 0.212 204 D C 2.250 178.559 176.300 0.015 0.000 0.968 204 D CA 1.636 55.642 54.000 0.010 0.000 0.882 204 D CB -0.351 40.452 40.800 0.005 0.000 0.918 204 D HN 0.710 nan 8.370 nan 0.000 0.503 205 T N -1.608 112.957 114.554 0.018 0.000 2.995 205 T HA -0.029 4.199 4.350 -0.204 0.000 0.269 205 T C 2.073 176.802 174.700 0.049 0.000 1.091 205 T CA 0.402 62.520 62.100 0.031 0.000 1.128 205 T CB -0.347 68.541 68.868 0.033 0.000 0.891 205 T HN 0.146 nan 8.240 nan 0.000 0.492 206 L N 0.819 122.065 121.223 0.038 0.000 2.313 206 L HA 0.127 4.345 4.340 -0.204 0.000 0.214 206 L C 2.802 179.693 176.870 0.036 0.000 1.119 206 L CA 0.672 55.536 54.840 0.040 0.000 0.809 206 L CB -0.308 41.768 42.059 0.028 0.000 0.933 206 L HN 0.263 nan 8.230 nan 0.000 0.449 207 S N -0.595 115.122 115.700 0.028 0.000 2.458 207 S HA 0.137 4.485 4.470 -0.204 0.000 0.223 207 S C 0.989 175.604 174.600 0.025 0.000 1.019 207 S CA 0.041 58.254 58.200 0.023 0.000 0.937 207 S CB 0.287 63.496 63.200 0.015 0.000 0.788 207 S HN 0.170 nan 8.310 nan 0.000 0.511 208 I N 1.996 122.584 120.570 0.029 0.000 2.764 208 I HA 0.163 4.210 4.170 -0.204 0.000 0.294 208 I C 0.429 176.575 176.117 0.048 0.000 1.045 208 I CA -0.375 60.942 61.300 0.027 0.000 1.340 208 I CB 1.063 39.072 38.000 0.014 0.000 1.436 208 I HN 0.162 nan 8.210 nan 0.000 0.567 209 E N 3.663 123.889 120.200 0.045 0.000 2.343 209 E HA -0.003 4.225 4.350 -0.204 0.000 0.269 209 E C 0.024 176.681 176.600 0.094 0.000 1.047 209 E CA -0.303 56.142 56.400 0.075 0.000 0.874 209 E CB 1.136 30.868 29.700 0.053 0.000 1.033 209 E HN 0.543 nan 8.360 nan 0.000 0.409 210 F N 3.792 123.745 119.950 0.005 0.000 2.113 210 F HA -0.158 4.246 4.527 -0.204 0.000 0.297 210 F C 1.635 177.439 175.800 0.007 0.000 1.103 210 F CA 1.592 59.596 58.000 0.008 0.000 1.248 210 F CB 0.135 39.140 39.000 0.008 0.000 0.999 210 F HN 0.570 nan 8.300 nan 0.000 0.475 211 D N 0.281 120.704 120.400 0.039 0.000 2.178 211 D HA -0.192 4.326 4.640 -0.204 0.000 0.201 211 D C 2.145 178.373 176.300 -0.119 0.000 0.980 211 D CA 1.137 55.107 54.000 -0.050 0.000 0.842 211 D CB -0.181 40.651 40.800 0.054 0.000 0.948 211 D HN 0.296 nan 8.370 nan 0.000 0.472 212 K N -0.286 120.064 120.400 -0.084 0.000 2.062 212 K HA -0.077 4.120 4.320 -0.204 0.000 0.205 212 K C 1.961 178.493 176.600 -0.114 0.000 1.051 212 K CA 0.450 56.693 56.287 -0.073 0.000 0.941 212 K CB -0.124 32.354 32.500 -0.036 0.000 0.719 212 K HN -0.011 nan 8.250 nan 0.000 0.440 213 L N 1.940 123.066 121.223 -0.162 0.000 2.027 213 L HA -0.123 4.095 4.340 -0.204 0.000 0.206 213 L C 2.202 178.922 176.870 -0.250 0.000 1.074 213 L CA 1.885 56.615 54.840 -0.182 0.000 0.745 213 L CB -0.733 41.219 42.059 -0.178 0.000 0.898 213 L HN 0.180 nan 8.230 nan 0.000 0.433 214 K N -0.679 119.457 120.400 -0.440 0.000 2.015 214 K HA -0.234 3.963 4.320 -0.204 0.000 0.216 214 K C 2.008 178.493 176.600 -0.192 0.000 1.052 214 K CA 1.988 58.043 56.287 -0.386 0.000 0.937 214 K CB -0.971 31.245 32.500 -0.473 0.000 0.719 214 K HN 0.473 nan 8.250 nan 0.000 0.446 215 G N 0.928 109.635 108.800 -0.155 0.000 2.545 215 G HA2 -0.331 3.506 3.960 -0.204 0.000 0.222 215 G HA3 -0.331 3.506 3.960 -0.204 0.000 0.222 215 G C 1.346 176.202 174.900 -0.074 0.000 1.126 215 G CA 1.525 46.570 45.100 -0.091 0.000 0.754 215 G HN 0.396 nan 8.290 nan 0.000 0.583 216 M N 0.250 119.801 119.600 -0.082 0.000 2.398 216 M HA 0.297 4.655 4.480 -0.204 0.000 0.261 216 M C 2.086 178.354 176.300 -0.054 0.000 1.125 216 M CA 0.894 56.158 55.300 -0.059 0.000 1.183 216 M CB 0.030 32.598 32.600 -0.053 0.000 1.322 216 M HN 0.321 nan 8.290 nan 0.000 0.467 217 I N -2.098 118.434 120.570 -0.064 0.000 3.941 217 I HA 0.594 4.641 4.170 -0.204 0.000 0.335 217 I C 0.628 176.718 176.117 -0.045 0.000 1.402 217 I CA -0.079 61.194 61.300 -0.045 0.000 1.112 217 I CB -0.591 37.391 38.000 -0.031 0.000 1.043 217 I HN 0.341 nan 8.210 nan 0.000 0.395 218 G N 1.802 110.565 108.800 -0.062 0.000 2.758 218 G HA2 -0.241 3.597 3.960 -0.204 0.000 0.686 218 G HA3 -0.241 3.597 3.960 -0.204 0.000 0.686 218 G C 0.164 175.031 174.900 -0.056 0.000 1.389 218 G CA 0.211 45.280 45.100 -0.051 0.000 0.845 218 G HN 0.482 nan 8.290 nan 0.000 0.572 219 E N 0.404 120.588 120.200 -0.027 0.000 2.015 219 E HA -0.030 4.197 4.350 -0.204 0.000 0.191 219 E C 2.936 179.586 176.600 0.082 0.000 0.991 219 E CA 1.831 58.245 56.400 0.024 0.000 0.802 219 E CB -0.264 29.482 29.700 0.076 0.000 0.759 219 E HN 1.121 nan 8.360 nan 0.000 0.447 220 A N 1.351 124.208 122.820 0.062 0.000 1.873 220 A HA -0.280 3.917 4.320 -0.204 0.000 0.218 220 A C 2.135 179.782 177.584 0.105 0.000 1.193 220 A CA 2.151 54.231 52.037 0.072 0.000 0.629 220 A CB -0.586 18.427 19.000 0.022 0.000 0.826 220 A HN 0.190 nan 8.150 nan 0.000 0.447 221 K N -0.744 119.698 120.400 0.070 0.000 2.097 221 K HA -0.036 4.161 4.320 -0.204 0.000 0.206 221 K C 2.260 178.960 176.600 0.167 0.000 1.049 221 K CA 1.027 57.385 56.287 0.118 0.000 0.933 221 K CB -0.317 32.217 32.500 0.056 0.000 0.717 221 K HN 0.456 nan 8.250 nan 0.000 0.442 222 A N 1.654 124.529 122.820 0.092 0.000 1.851 222 A HA -0.256 3.942 4.320 -0.204 0.000 0.216 222 A C 1.893 179.620 177.584 0.238 0.000 1.195 222 A CA 1.864 53.953 52.037 0.086 0.000 0.622 222 A CB -0.474 18.450 19.000 -0.128 0.000 0.831 222 A HN 0.220 nan 8.150 nan 0.000 0.444 223 K N -1.768 118.818 120.400 0.310 0.000 2.020 223 K HA -0.222 3.976 4.320 -0.204 0.000 0.212 223 K C 2.012 178.752 176.600 0.233 0.000 1.050 223 K CA 1.913 58.371 56.287 0.285 0.000 0.929 223 K CB -0.564 32.070 32.500 0.223 0.000 0.714 223 K HN 0.601 nan 8.250 nan 0.000 0.443 224 Y N 2.161 122.535 120.300 0.122 0.000 2.040 224 Y HA -0.297 4.130 4.550 -0.206 0.000 0.275 224 Y C 1.929 177.898 175.900 0.115 0.000 1.171 224 Y CA 1.639 59.818 58.100 0.132 0.000 1.123 224 Y CB -0.614 37.902 38.460 0.094 0.000 0.963 224 Y HN -0.027 nan 8.280 nan 0.000 0.493 225 L N -0.576 120.622 121.223 -0.041 0.000 2.012 225 L HA -0.279 3.938 4.340 -0.204 0.000 0.210 225 L C 2.470 179.311 176.870 -0.048 0.000 1.073 225 L CA 1.204 55.962 54.840 -0.136 0.000 0.748 225 L CB -0.741 41.314 42.059 -0.008 0.000 0.891 225 L HN 0.300 nan 8.230 nan 0.000 0.431 226 I N -0.384 120.219 120.570 0.054 0.000 2.127 226 I HA -0.325 3.723 4.170 -0.204 0.000 0.241 226 I C 2.857 179.000 176.117 0.044 0.000 1.075 226 I CA 1.735 63.078 61.300 0.071 0.000 1.334 226 I CB -1.393 36.684 38.000 0.129 0.000 1.040 226 I HN 0.268 nan 8.210 nan 0.000 0.405 227 S N 0.800 116.534 115.700 0.057 0.000 2.365 227 S HA -0.183 4.165 4.470 -0.204 0.000 0.225 227 S C 2.212 176.863 174.600 0.086 0.000 1.039 227 S CA 1.344 59.589 58.200 0.074 0.000 1.033 227 S CB -0.359 62.911 63.200 0.117 0.000 0.887 227 S HN 0.367 nan 8.310 nan 0.000 0.447 228 L N 0.889 122.122 121.223 0.018 0.000 2.013 228 L HA -0.178 4.040 4.340 -0.204 0.000 0.212 228 L C 2.956 179.871 176.870 0.075 0.000 1.073 228 L CA 1.598 56.447 54.840 0.015 0.000 0.753 228 L CB -0.708 41.212 42.059 -0.232 0.000 0.890 228 L HN 0.467 nan 8.230 nan 0.000 0.432 229 A N -0.375 122.463 122.820 0.029 0.000 1.898 229 A HA -0.150 4.047 4.320 -0.204 0.000 0.216 229 A C 2.288 179.893 177.584 0.035 0.000 1.181 229 A CA 1.087 53.146 52.037 0.037 0.000 0.620 229 A CB -0.427 18.586 19.000 0.022 0.000 0.819 229 A HN 0.319 nan 8.150 nan 0.000 0.442 230 R N -1.089 119.431 120.500 0.034 0.000 2.293 230 R HA -0.098 4.120 4.340 -0.204 0.000 0.219 230 R C 0.168 176.485 176.300 0.027 0.000 1.091 230 R CA 0.856 56.971 56.100 0.026 0.000 1.004 230 R CB -0.256 30.058 30.300 0.022 0.000 0.865 230 R HN 0.506 nan 8.270 nan 0.000 0.469 231 D N 0.065 120.493 120.400 0.047 0.000 3.041 231 D HA -0.166 4.351 4.640 -0.204 0.000 0.220 231 D C 0.161 176.497 176.300 0.059 0.000 1.157 231 D CA 1.080 55.106 54.000 0.043 0.000 0.876 231 D CB -0.973 39.825 40.800 -0.004 0.000 1.107 231 D HN 0.472 nan 8.370 nan 0.000 0.422 232 E N -1.001 119.242 120.200 0.071 0.000 2.452 232 E HA -0.030 4.197 4.350 -0.204 0.000 0.197 232 E C 0.631 177.274 176.600 0.072 0.000 1.022 232 E CA -0.384 56.047 56.400 0.050 0.000 0.890 232 E CB 0.358 30.071 29.700 0.021 0.000 0.918 232 E HN 0.496 nan 8.360 nan 0.000 0.496 233 Y N 2.281 122.599 120.300 0.030 0.000 2.802 233 Y HA -0.112 4.317 4.550 -0.202 0.000 0.333 233 Y C 0.350 176.280 175.900 0.049 0.000 1.244 233 Y CA 0.573 58.699 58.100 0.043 0.000 1.558 233 Y CB 0.197 38.687 38.460 0.051 0.000 1.233 233 Y HN -0.110 nan 8.280 nan 0.000 0.547 234 N N 3.793 122.211 118.700 -0.470 0.000 2.550 234 N HA 0.012 4.630 4.740 -0.204 0.000 0.277 234 N C -1.600 173.713 175.510 -0.328 0.000 1.595 234 N CA -0.227 52.687 53.050 -0.227 0.000 0.888 234 N CB 0.086 38.523 38.487 -0.083 0.000 1.424 234 N HN 0.563 nan 8.380 nan 0.000 0.501 235 E N 1.259 121.087 120.200 -0.621 0.000 2.413 235 E HA 0.169 4.396 4.350 -0.204 0.000 0.263 235 E C -1.994 174.542 176.600 -0.107 0.000 1.015 235 E CA -0.836 55.381 56.400 -0.306 0.000 0.916 235 E CB 0.449 30.002 29.700 -0.246 0.000 0.947 235 E HN 0.410 nan 8.360 nan 0.000 0.440 236 P HA 0.285 nan 4.420 nan 0.000 0.280 236 P C -0.207 177.083 177.300 -0.018 0.000 1.272 236 P CA -0.672 62.414 63.100 -0.023 0.000 0.819 236 P CB 0.693 32.382 31.700 -0.018 0.000 1.122 237 I N 1.557 122.131 120.570 0.007 0.000 2.389 237 I HA 0.076 4.123 4.170 -0.204 0.000 0.295 237 I C 1.148 177.281 176.117 0.028 0.000 1.117 237 I CA 0.220 61.532 61.300 0.020 0.000 1.317 237 I CB -0.788 37.255 38.000 0.072 0.000 1.431 237 I HN 0.289 nan 8.210 nan 0.000 0.521 238 R N 3.930 124.440 120.500 0.018 0.000 2.573 238 R HA 0.606 4.823 4.340 -0.204 0.000 0.272 238 R C -0.380 175.947 176.300 0.044 0.000 1.009 238 R CA -0.730 55.386 56.100 0.026 0.000 1.059 238 R CB -0.424 29.884 30.300 0.013 0.000 1.112 238 R HN 0.327 nan 8.270 nan 0.000 0.517 239 T N 2.121 116.701 114.554 0.043 0.000 2.851 239 T HA 0.167 4.394 4.350 -0.204 0.000 0.298 239 T C 0.064 174.795 174.700 0.052 0.000 0.977 239 T CA -0.351 61.779 62.100 0.051 0.000 1.126 239 T CB 0.348 69.242 68.868 0.043 0.000 0.916 239 T HN 0.439 nan 8.240 nan 0.000 0.529 240 R N 2.756 123.293 120.500 0.061 0.000 2.502 240 R HA 0.188 4.405 4.340 -0.204 0.000 0.292 240 R C -1.256 175.079 176.300 0.058 0.000 0.998 240 R CA 0.269 56.406 56.100 0.063 0.000 1.056 240 R CB -0.379 29.962 30.300 0.067 0.000 0.939 240 R HN 0.419 nan 8.270 nan 0.000 0.411 241 V N 6.437 126.389 119.914 0.064 0.000 2.462 241 V HA 0.332 4.329 4.120 -0.204 0.000 0.288 241 V C -0.280 175.877 176.094 0.106 0.000 1.020 241 V CA -1.007 61.339 62.300 0.076 0.000 0.857 241 V CB 1.397 33.263 31.823 0.072 0.000 1.013 241 V HN 0.684 nan 8.190 nan 0.000 0.431 242 R N 2.690 123.269 120.500 0.131 0.000 2.585 242 R HA 0.168 4.386 4.340 -0.204 0.000 0.275 242 R C 0.948 177.427 176.300 0.298 0.000 1.018 242 R CA 0.551 56.766 56.100 0.191 0.000 1.072 242 R CB 0.241 30.662 30.300 0.202 0.000 0.953 242 R HN 0.616 nan 8.270 nan 0.000 0.419 243 K N 0.128 120.628 120.400 0.167 0.000 2.355 243 K HA 0.188 4.385 4.320 -0.204 0.000 0.198 243 K C -0.545 175.938 176.600 -0.194 0.000 1.039 243 K CA 0.215 56.489 56.287 -0.022 0.000 1.075 243 K CB 0.753 33.221 32.500 -0.054 0.000 0.870 243 K HN 0.617 nan 8.250 nan 0.000 0.540 244 S N 0.679 116.423 115.700 0.074 0.000 2.566 244 S HA 0.474 4.822 4.470 -0.204 0.000 0.273 244 S C -0.971 173.789 174.600 0.266 0.000 1.157 244 S CA -1.008 57.249 58.200 0.095 0.000 0.938 244 S CB 1.746 64.955 63.200 0.014 0.000 1.087 244 S HN -0.115 nan 8.310 nan 0.000 0.474 245 I N 1.957 122.742 120.570 0.359 0.000 2.474 245 I HA 0.890 4.937 4.170 -0.204 0.000 0.294 245 I C 0.658 176.918 176.117 0.239 0.000 1.005 245 I CA -0.071 61.394 61.300 0.274 0.000 1.113 245 I CB 1.418 39.571 38.000 0.255 0.000 1.289 245 I HN 1.048 nan 8.210 nan 0.000 0.436 246 G N 4.404 113.306 108.800 0.171 0.000 2.608 246 G HA2 0.718 4.555 3.960 -0.204 0.000 0.291 246 G HA3 0.718 4.555 3.960 -0.204 0.000 0.291 246 G C -1.705 173.266 174.900 0.117 0.000 1.425 246 G CA -0.655 44.518 45.100 0.122 0.000 0.787 246 G HN 0.536 nan 8.290 nan 0.000 0.484 247 R N -0.772 119.783 120.500 0.092 0.000 2.725 247 R HA 0.532 4.750 4.340 -0.204 0.000 0.276 247 R C -2.066 174.276 176.300 0.069 0.000 1.189 247 R CA -0.620 55.538 56.100 0.096 0.000 1.083 247 R CB 0.612 30.991 30.300 0.131 0.000 1.262 247 R HN 1.329 nan 8.270 nan 0.000 0.415 248 I N 4.005 124.608 120.570 0.055 0.000 2.533 248 I HA 0.839 4.886 4.170 -0.204 0.000 0.290 248 I C -1.252 174.886 176.117 0.035 0.000 1.056 248 I CA -0.814 60.507 61.300 0.035 0.000 1.057 248 I CB 2.396 40.404 38.000 0.013 0.000 1.240 248 I HN 0.499 nan 8.210 nan 0.000 0.423 249 V N 2.166 122.096 119.914 0.026 0.000 3.040 249 V HA 0.693 4.691 4.120 -0.204 0.000 0.312 249 V C -0.186 175.874 176.094 -0.057 0.000 1.115 249 V CA -0.431 61.881 62.300 0.020 0.000 0.998 249 V CB 1.563 33.439 31.823 0.088 0.000 1.042 249 V HN 0.834 nan 8.190 nan 0.000 0.433 250 T N 4.847 119.363 114.554 -0.063 0.000 2.743 250 T HA 0.520 4.748 4.350 -0.204 0.000 0.293 250 T C 0.116 174.682 174.700 -0.223 0.000 0.945 250 T CA -0.116 61.912 62.100 -0.120 0.000 1.030 250 T CB 0.445 69.272 68.868 -0.068 0.000 0.912 250 T HN 0.679 nan 8.240 nan 0.000 0.483 251 M N 2.697 122.061 119.600 -0.394 0.000 2.202 251 M HA 0.265 4.622 4.480 -0.204 0.000 0.316 251 M C 1.661 177.825 176.300 -0.226 0.000 1.138 251 M CA -0.492 54.427 55.300 -0.635 0.000 1.151 251 M CB 0.548 32.685 32.600 -0.771 0.000 1.422 251 M HN 0.389 nan 8.290 nan 0.000 0.471 252 K N 0.853 121.203 120.400 -0.083 0.000 2.148 252 K HA -0.038 4.160 4.320 -0.204 0.000 0.204 252 K C 0.185 176.799 176.600 0.023 0.000 1.050 252 K CA 1.244 57.552 56.287 0.035 0.000 0.942 252 K CB 0.274 32.850 32.500 0.126 0.000 0.724 252 K HN 0.605 nan 8.250 nan 0.000 0.446 253 R N -0.712 119.787 120.500 -0.001 0.000 2.680 253 R HA 0.320 4.537 4.340 -0.204 0.000 0.269 253 R C -1.265 175.019 176.300 -0.026 0.000 1.026 253 R CA -0.906 55.198 56.100 0.007 0.000 0.889 253 R CB 0.298 30.618 30.300 0.033 0.000 1.241 253 R HN -0.233 nan 8.270 nan 0.000 0.463 254 N N 0.533 119.223 118.700 -0.017 0.000 2.441 254 N HA 0.191 4.808 4.740 -0.204 0.000 0.251 254 N C -0.722 174.776 175.510 -0.019 0.000 1.242 254 N CA 0.258 53.291 53.050 -0.029 0.000 0.898 254 N CB 1.084 39.562 38.487 -0.015 0.000 1.100 254 N HN 0.609 nan 8.380 nan 0.000 0.443 255 S N 0.015 115.700 115.700 -0.026 0.000 2.565 255 S HA 0.466 4.813 4.470 -0.204 0.000 0.269 255 S C -0.237 174.356 174.600 -0.012 0.000 1.153 255 S CA -0.742 57.452 58.200 -0.011 0.000 0.835 255 S CB 0.974 64.172 63.200 -0.003 0.000 1.122 255 S HN 0.581 nan 8.310 nan 0.000 0.462 256 R N 1.218 121.716 120.500 -0.003 0.000 2.476 256 R HA 0.259 4.477 4.340 -0.204 0.000 0.276 256 R C 0.305 176.607 176.300 0.003 0.000 0.941 256 R CA -0.198 55.901 56.100 -0.002 0.000 1.088 256 R CB 0.126 30.426 30.300 -0.000 0.000 1.216 256 R HN 0.591 nan 8.270 nan 0.000 0.533 257 N N 2.063 120.768 118.700 0.008 0.000 2.399 257 N HA -0.033 4.585 4.740 -0.204 0.000 0.259 257 N C 0.966 176.484 175.510 0.013 0.000 1.160 257 N CA -0.178 52.880 53.050 0.014 0.000 0.946 257 N CB 0.804 39.303 38.487 0.020 0.000 1.156 257 N HN 0.022 nan 8.380 nan 0.000 0.489 258 L N 4.395 125.624 121.223 0.011 0.000 2.103 258 L HA -0.231 3.987 4.340 -0.204 0.000 0.215 258 L C 2.084 178.955 176.870 0.001 0.000 1.080 258 L CA 1.799 56.643 54.840 0.005 0.000 0.764 258 L CB -0.237 41.834 42.059 0.020 0.000 0.890 258 L HN 0.634 nan 8.230 nan 0.000 0.435 259 E N -0.797 119.413 120.200 0.017 0.000 2.107 259 E HA -0.252 3.975 4.350 -0.204 0.000 0.191 259 E C 2.094 178.704 176.600 0.017 0.000 0.982 259 E CA 1.254 57.666 56.400 0.021 0.000 0.809 259 E CB -0.190 29.527 29.700 0.029 0.000 0.756 259 E HN 0.667 nan 8.360 nan 0.000 0.459 260 E N 0.374 120.594 120.200 0.033 0.000 2.204 260 E HA -0.087 4.140 4.350 -0.204 0.000 0.194 260 E C 1.983 178.659 176.600 0.126 0.000 0.989 260 E CA 0.565 57.007 56.400 0.069 0.000 0.824 260 E CB 0.091 29.833 29.700 0.069 0.000 0.756 260 E HN 0.197 nan 8.360 nan 0.000 0.477 261 I N -0.041 120.570 120.570 0.068 0.000 2.628 261 I HA -0.115 3.933 4.170 -0.204 0.000 0.255 261 I C 2.186 178.291 176.117 -0.021 0.000 1.119 261 I CA 0.305 61.656 61.300 0.085 0.000 1.448 261 I CB -0.062 37.938 38.000 -0.000 0.000 1.133 261 I HN -0.037 nan 8.210 nan 0.000 0.438 262 K N 1.156 121.436 120.400 -0.200 0.000 2.052 262 K HA -0.210 3.987 4.320 -0.204 0.000 0.215 262 K C -0.569 175.659 176.600 -0.620 0.000 1.053 262 K CA 2.097 58.015 56.287 -0.615 0.000 0.934 262 K CB -1.368 30.810 32.500 -0.536 0.000 0.717 262 K HN 0.239 nan 8.250 nan 0.000 0.450 263 P HA -0.178 nan 4.420 nan 0.000 0.217 263 P C 0.760 177.917 177.300 -0.237 0.000 1.148 263 P CA 1.382 64.356 63.100 -0.209 0.000 0.828 263 P CB -0.044 31.505 31.700 -0.252 0.000 0.783 264 Y N -1.052 119.180 120.300 -0.112 0.000 2.133 264 Y HA -0.115 4.313 4.550 -0.204 0.000 0.287 264 Y C 2.337 178.182 175.900 -0.091 0.000 1.134 264 Y CA 0.786 58.843 58.100 -0.071 0.000 1.133 264 Y CB -1.464 36.958 38.460 -0.064 0.000 0.987 264 Y HN -0.159 nan 8.280 nan 0.000 0.502 265 L N -0.939 120.248 121.223 -0.059 0.000 2.079 265 L HA -0.229 3.988 4.340 -0.204 0.000 0.210 265 L C 1.795 178.675 176.870 0.016 0.000 1.081 265 L CA 1.789 56.571 54.840 -0.097 0.000 0.752 265 L CB -0.754 41.159 42.059 -0.243 0.000 0.896 265 L HN 0.090 nan 8.230 nan 0.000 0.433 266 F N -0.817 119.124 119.950 -0.015 0.000 2.335 266 F HA 0.054 4.458 4.527 -0.204 0.000 0.296 266 F C 2.630 178.429 175.800 -0.001 0.000 1.091 266 F CA 0.622 58.571 58.000 -0.085 0.000 1.399 266 F CB -0.964 38.075 39.000 0.065 0.000 1.067 266 F HN 0.012 nan 8.300 nan 0.000 0.520 267 R N 0.131 120.747 120.500 0.194 0.000 2.115 267 R HA -0.065 4.153 4.340 -0.204 0.000 0.230 267 R C 2.352 178.739 176.300 0.146 0.000 1.111 267 R CA 0.996 57.179 56.100 0.138 0.000 0.976 267 R CB -0.402 29.941 30.300 0.072 0.000 0.870 267 R HN 0.229 nan 8.270 nan 0.000 0.445 268 A N 0.779 123.686 122.820 0.145 0.000 1.902 268 A HA -0.148 4.049 4.320 -0.204 0.000 0.217 268 A C 2.028 179.737 177.584 0.208 0.000 1.181 268 A CA 1.253 53.380 52.037 0.151 0.000 0.623 268 A CB -0.363 18.706 19.000 0.115 0.000 0.818 268 A HN 0.224 nan 8.150 nan 0.000 0.443 269 I N -0.573 120.122 120.570 0.208 0.000 2.353 269 I HA -0.153 3.895 4.170 -0.204 0.000 0.248 269 I C 2.359 178.676 176.117 0.332 0.000 1.119 269 I CA 0.899 62.384 61.300 0.309 0.000 1.417 269 I CB -0.262 37.781 38.000 0.072 0.000 1.078 269 I HN 0.231 nan 8.210 nan 0.000 0.421 270 E N 1.042 121.385 120.200 0.237 0.000 2.077 270 E HA -0.220 4.008 4.350 -0.204 0.000 0.193 270 E C 2.032 178.790 176.600 0.262 0.000 0.989 270 E CA 1.284 57.825 56.400 0.236 0.000 0.800 270 E CB -0.215 29.591 29.700 0.176 0.000 0.746 270 E HN 0.566 nan 8.360 nan 0.000 0.452 271 E N 0.379 120.718 120.200 0.232 0.000 2.150 271 E HA -0.065 4.163 4.350 -0.204 0.000 0.193 271 E C 2.137 178.912 176.600 0.292 0.000 0.985 271 E CA 0.822 57.369 56.400 0.246 0.000 0.814 271 E CB 0.087 29.898 29.700 0.184 0.000 0.752 271 E HN 0.039 nan 8.360 nan 0.000 0.466 272 S N 0.162 116.049 115.700 0.312 0.000 2.357 272 S HA -0.101 4.246 4.470 -0.204 0.000 0.221 272 S C 1.712 176.400 174.600 0.147 0.000 1.031 272 S CA 0.694 59.076 58.200 0.304 0.000 0.982 272 S CB -0.307 63.221 63.200 0.546 0.000 0.853 272 S HN 0.295 nan 8.310 nan 0.000 0.458 273 Y N 0.235 120.592 120.300 0.095 0.000 2.224 273 Y HA -0.190 4.238 4.550 -0.204 0.000 0.289 273 Y C 2.313 178.236 175.900 0.038 0.000 1.146 273 Y CA 1.581 59.667 58.100 -0.024 0.000 1.182 273 Y CB -0.390 38.054 38.460 -0.026 0.000 0.983 273 Y HN 0.342 nan 8.280 nan 0.000 0.524 274 Y N 0.850 121.233 120.300 0.137 0.000 2.200 274 Y HA -0.206 4.221 4.550 -0.205 0.000 0.290 274 Y C 2.138 178.054 175.900 0.027 0.000 1.137 274 Y CA 1.603 59.748 58.100 0.076 0.000 1.163 274 Y CB -0.269 38.238 38.460 0.079 0.000 0.988 274 Y HN -0.086 nan 8.280 nan 0.000 0.518 275 K N -0.015 120.384 120.400 -0.002 0.000 2.148 275 K HA -0.136 4.062 4.320 -0.204 0.000 0.204 275 K C 2.048 178.547 176.600 -0.169 0.000 1.050 275 K CA 1.345 57.578 56.287 -0.091 0.000 0.942 275 K CB -0.267 32.263 32.500 0.051 0.000 0.724 275 K HN 0.370 nan 8.250 nan 0.000 0.446 276 L N 0.851 121.960 121.223 -0.189 0.000 1.989 276 L HA -0.204 4.014 4.340 -0.204 0.000 0.211 276 L C 0.322 177.017 176.870 -0.291 0.000 1.071 276 L CA 1.163 55.822 54.840 -0.301 0.000 0.749 276 L CB -0.642 41.158 42.059 -0.432 0.000 0.890 276 L HN 0.392 nan 8.230 nan 0.000 0.431 277 D N 0.067 120.321 120.400 -0.244 0.000 3.508 277 D HA -0.231 4.287 4.640 -0.204 0.000 0.232 277 D C 0.449 176.642 176.300 -0.179 0.000 1.131 277 D CA 0.674 54.546 54.000 -0.213 0.000 1.040 277 D CB -0.287 40.364 40.800 -0.250 0.000 0.879 277 D HN 0.350 nan 8.370 nan 0.000 0.407 278 K N -0.697 119.618 120.400 -0.141 0.000 3.615 278 K HA -0.212 3.986 4.320 -0.204 0.000 0.264 278 K C 0.495 177.007 176.600 -0.147 0.000 1.090 278 K CA 1.251 57.469 56.287 -0.115 0.000 1.058 278 K CB -1.386 31.055 32.500 -0.098 0.000 1.304 278 K HN 0.683 nan 8.250 nan 0.000 0.513 279 R N 1.183 121.537 120.500 -0.244 0.000 2.390 279 R HA 0.340 4.557 4.340 -0.204 0.000 0.291 279 R C 0.313 176.461 176.300 -0.254 0.000 1.070 279 R CA -0.332 55.570 56.100 -0.331 0.000 1.014 279 R CB 0.542 30.430 30.300 -0.687 0.000 1.007 279 R HN -0.029 nan 8.270 nan 0.000 0.466 280 I N 5.065 125.569 120.570 -0.110 0.000 2.389 280 I HA 0.344 4.391 4.170 -0.204 0.000 0.288 280 I C -2.299 173.900 176.117 0.137 0.000 0.999 280 I CA -3.234 58.057 61.300 -0.016 0.000 1.129 280 I CB 1.264 39.280 38.000 0.026 0.000 1.288 280 I HN 0.376 nan 8.210 nan 0.000 0.444 281 P HA 0.427 nan 4.420 nan 0.000 0.296 281 P C -0.209 177.226 177.300 0.226 0.000 1.301 281 P CA -0.636 62.653 63.100 0.316 0.000 0.862 281 P CB 1.975 33.873 31.700 0.331 0.000 1.046 282 K N 0.874 121.402 120.400 0.213 0.000 2.393 282 K HA 0.385 4.583 4.320 -0.204 0.000 0.193 282 K C 0.573 177.354 176.600 0.301 0.000 1.026 282 K CA 0.230 56.651 56.287 0.224 0.000 1.064 282 K CB 0.511 33.102 32.500 0.152 0.000 0.833 282 K HN 0.532 nan 8.250 nan 0.000 0.521 283 A N 1.330 124.317 122.820 0.279 0.000 2.486 283 A HA 0.640 4.838 4.320 -0.204 0.000 0.300 283 A C -1.565 176.197 177.584 0.296 0.000 1.048 283 A CA -0.716 51.477 52.037 0.259 0.000 0.696 283 A CB 1.265 20.365 19.000 0.167 0.000 1.278 283 A HN 0.200 nan 8.150 nan 0.000 0.405 284 I N 1.415 122.083 120.570 0.162 0.000 2.608 284 I HA 0.614 4.661 4.170 -0.204 0.000 0.295 284 I C -1.358 174.593 176.117 -0.277 0.000 1.049 284 I CA -0.438 60.883 61.300 0.036 0.000 1.063 284 I CB 1.581 39.699 38.000 0.197 0.000 1.248 284 I HN 0.736 nan 8.210 nan 0.000 0.424 285 H N 6.267 125.251 119.070 -0.144 0.000 2.744 285 H HA 0.369 4.803 4.556 -0.203 0.000 0.339 285 H C -1.145 174.106 175.328 -0.128 0.000 1.004 285 H CA -0.547 55.440 56.048 -0.101 0.000 1.257 285 H CB 2.250 31.962 29.762 -0.084 0.000 1.552 285 H HN 0.293 nan 8.280 nan 0.000 0.522 286 V N 4.412 124.326 119.914 -0.000 0.000 2.465 286 V HA 0.191 4.188 4.120 -0.204 0.000 0.279 286 V C 0.238 176.340 176.094 0.013 0.000 1.045 286 V CA -0.533 61.761 62.300 -0.009 0.000 0.938 286 V CB 1.550 33.371 31.823 -0.004 0.000 0.986 286 V HN 0.418 nan 8.190 nan 0.000 0.467 287 V N 4.050 123.963 119.914 -0.002 0.000 2.531 287 V HA 0.807 4.804 4.120 -0.204 0.000 0.301 287 V C 0.150 176.237 176.094 -0.012 0.000 1.034 287 V CA -0.569 61.729 62.300 -0.003 0.000 0.865 287 V CB 1.673 33.491 31.823 -0.009 0.000 0.995 287 V HN 0.978 nan 8.190 nan 0.000 0.424 288 A N 4.351 127.163 122.820 -0.013 0.000 2.330 288 A HA 0.883 5.080 4.320 -0.204 0.000 0.327 288 A C -0.804 176.766 177.584 -0.023 0.000 1.155 288 A CA -0.591 51.433 52.037 -0.022 0.000 0.803 288 A CB 1.654 20.643 19.000 -0.019 0.000 1.208 288 A HN 0.686 nan 8.150 nan 0.000 0.477 289 V N 2.910 122.806 119.914 -0.030 0.000 2.384 289 V HA 0.433 4.431 4.120 -0.204 0.000 0.287 289 V C 0.773 176.850 176.094 -0.030 0.000 1.020 289 V CA -0.226 62.057 62.300 -0.027 0.000 0.850 289 V CB 1.273 33.079 31.823 -0.027 0.000 0.987 289 V HN 1.086 nan 8.190 nan 0.000 0.436 290 T N 0.855 115.395 114.554 -0.022 0.000 2.828 290 T HA 0.180 4.408 4.350 -0.204 0.000 0.290 290 T C 1.315 176.004 174.700 -0.019 0.000 1.019 290 T CA 0.064 62.151 62.100 -0.021 0.000 1.031 290 T CB 0.716 69.575 68.868 -0.015 0.000 1.001 290 T HN 0.844 nan 8.240 nan 0.000 0.531 291 E N 1.009 121.199 120.200 -0.017 0.000 2.197 291 E HA -0.297 3.930 4.350 -0.204 0.000 0.205 291 E C 0.699 177.294 176.600 -0.008 0.000 1.029 291 E CA 1.975 58.367 56.400 -0.012 0.000 0.828 291 E CB -0.632 29.062 29.700 -0.010 0.000 0.737 291 E HN 0.885 nan 8.360 nan 0.000 0.464 292 D N 0.365 120.760 120.400 -0.009 0.000 2.491 292 D HA 0.146 4.663 4.640 -0.204 0.000 0.228 292 D C 0.602 176.897 176.300 -0.008 0.000 1.183 292 D CA -0.283 53.713 54.000 -0.007 0.000 0.827 292 D CB 0.033 40.829 40.800 -0.007 0.000 0.989 292 D HN 0.325 nan 8.370 nan 0.000 0.494 293 L N -1.769 119.448 121.223 -0.010 0.000 4.884 293 L HA -0.244 3.974 4.340 -0.204 0.000 0.430 293 L C 0.018 176.881 176.870 -0.012 0.000 1.087 293 L CA 0.586 55.419 54.840 -0.011 0.000 1.033 293 L CB -1.818 40.237 42.059 -0.008 0.000 2.030 293 L HN 0.244 nan 8.230 nan 0.000 0.762 294 D N 0.928 121.321 120.400 -0.012 0.000 2.399 294 D HA 0.445 4.963 4.640 -0.204 0.000 0.241 294 D C 0.173 176.465 176.300 -0.014 0.000 1.133 294 D CA 0.185 54.178 54.000 -0.012 0.000 0.890 294 D CB 0.680 41.474 40.800 -0.011 0.000 1.201 294 D HN 0.173 nan 8.370 nan 0.000 0.432 295 I N 2.585 123.147 120.570 -0.014 0.000 2.404 295 I HA 0.322 4.369 4.170 -0.204 0.000 0.293 295 I C -0.582 175.527 176.117 -0.013 0.000 0.992 295 I CA -0.912 60.379 61.300 -0.015 0.000 1.149 295 I CB 1.769 39.759 38.000 -0.017 0.000 1.315 295 I HN 0.046 nan 8.210 nan 0.000 0.446 296 V N 4.772 124.679 119.914 -0.011 0.000 2.760 296 V HA 0.593 4.590 4.120 -0.204 0.000 0.309 296 V C -0.383 175.710 176.094 -0.001 0.000 1.077 296 V CA -0.410 61.886 62.300 -0.006 0.000 0.910 296 V CB 2.231 34.051 31.823 -0.006 0.000 1.008 296 V HN 0.886 nan 8.190 nan 0.000 0.424 297 S N 5.305 121.011 115.700 0.009 0.000 2.607 297 S HA 0.891 5.238 4.470 -0.204 0.000 0.273 297 S C -1.368 173.260 174.600 0.047 0.000 1.148 297 S CA -1.026 57.192 58.200 0.030 0.000 0.833 297 S CB 2.948 66.171 63.200 0.039 0.000 1.130 297 S HN 0.581 nan 8.310 nan 0.000 0.470 298 R N 0.089 120.624 120.500 0.060 0.000 2.740 298 R HA 0.835 5.052 4.340 -0.204 0.000 0.273 298 R C -0.114 176.199 176.300 0.023 0.000 0.998 298 R CA -0.419 55.708 56.100 0.045 0.000 0.900 298 R CB 1.636 31.942 30.300 0.011 0.000 1.223 298 R HN 1.121 nan 8.270 nan 0.000 0.466 299 G N 0.322 109.082 108.800 -0.067 0.000 2.663 299 G HA2 0.687 4.524 3.960 -0.204 0.000 0.299 299 G HA3 0.687 4.524 3.960 -0.204 0.000 0.299 299 G C -1.661 173.049 174.900 -0.316 0.000 1.372 299 G CA -0.554 44.316 45.100 -0.383 0.000 0.781 299 G HN 0.392 nan 8.290 nan 0.000 0.491 300 R N -1.163 119.096 120.500 -0.403 0.000 2.594 300 R HA 0.639 4.856 4.340 -0.204 0.000 0.265 300 R C -1.459 174.668 176.300 -0.288 0.000 1.070 300 R CA -0.342 55.564 56.100 -0.324 0.000 0.909 300 R CB 1.947 32.028 30.300 -0.365 0.000 1.243 300 R HN 0.635 nan 8.270 nan 0.000 0.455 301 T N 3.781 118.173 114.554 -0.270 0.000 2.829 301 T HA 0.575 4.802 4.350 -0.204 0.000 0.280 301 T C -1.121 173.436 174.700 -0.237 0.000 0.999 301 T CA -0.233 61.800 62.100 -0.112 0.000 0.983 301 T CB 0.435 69.286 68.868 -0.028 0.000 0.968 301 T HN 0.264 nan 8.240 nan 0.000 0.446 302 F N 2.816 122.783 119.950 0.029 0.000 2.470 302 F HA 0.419 4.823 4.527 -0.205 0.000 0.329 302 F C -1.500 174.281 175.800 -0.032 0.000 1.072 302 F CA -2.541 55.479 58.000 0.033 0.000 0.989 302 F CB 0.979 40.035 39.000 0.093 0.000 1.193 302 F HN 0.373 nan 8.300 nan 0.000 0.481 303 P HA -0.007 nan 4.420 nan 0.000 0.242 303 P C -0.616 176.350 177.300 -0.556 0.000 1.197 303 P CA 1.237 64.169 63.100 -0.280 0.000 0.765 303 P CB 0.004 31.448 31.700 -0.426 0.000 0.936 304 H N -2.688 116.484 119.070 0.170 0.000 2.959 304 H HA 0.428 4.862 4.556 -0.204 0.000 0.296 304 H C 0.433 175.816 175.328 0.092 0.000 1.421 304 H CA -1.057 55.054 56.048 0.106 0.000 1.206 304 H CB 0.419 30.223 29.762 0.071 0.000 1.891 304 H HN -0.195 nan 8.280 nan 0.000 0.573 305 G N 0.509 109.426 108.800 0.194 0.000 2.491 305 G HA2 0.362 4.199 3.960 -0.204 0.000 0.242 305 G HA3 0.362 4.199 3.960 -0.204 0.000 0.242 305 G C -0.106 174.805 174.900 0.019 0.000 1.266 305 G CA -0.400 44.763 45.100 0.106 0.000 0.844 305 G HN 0.367 nan 8.290 nan 0.000 0.571 306 I N 1.957 122.533 120.570 0.009 0.000 2.297 306 I HA 0.148 4.195 4.170 -0.204 0.000 0.291 306 I C 0.999 177.149 176.117 0.055 0.000 1.033 306 I CA -0.338 60.922 61.300 -0.066 0.000 1.253 306 I CB 1.206 39.223 38.000 0.028 0.000 1.396 306 I HN 0.549 nan 8.210 nan 0.000 0.476 307 S N 5.169 120.852 115.700 -0.028 0.000 2.603 307 S HA 0.169 4.517 4.470 -0.204 0.000 0.268 307 S C 1.104 175.623 174.600 -0.135 0.000 1.317 307 S CA -0.600 57.580 58.200 -0.035 0.000 1.012 307 S CB 1.577 64.730 63.200 -0.078 0.000 0.926 307 S HN 0.734 nan 8.310 nan 0.000 0.539 308 K N 0.948 121.093 120.400 -0.424 0.000 2.074 308 K HA -0.211 3.986 4.320 -0.204 0.000 0.209 308 K C 2.018 178.497 176.600 -0.201 0.000 1.048 308 K CA 1.971 57.786 56.287 -0.787 0.000 0.926 308 K CB -0.383 31.640 32.500 -0.795 0.000 0.713 308 K HN 0.769 nan 8.250 nan 0.000 0.444 309 E N -0.217 119.888 120.200 -0.158 0.000 2.070 309 E HA -0.166 4.061 4.350 -0.204 0.000 0.197 309 E C 1.739 178.338 176.600 -0.003 0.000 1.004 309 E CA 2.218 58.559 56.400 -0.099 0.000 0.805 309 E CB -0.311 29.310 29.700 -0.131 0.000 0.744 309 E HN 0.338 nan 8.360 nan 0.000 0.451 310 T N 0.132 114.665 114.554 -0.035 0.000 2.788 310 T HA -0.172 4.056 4.350 -0.204 0.000 0.268 310 T C 1.793 176.539 174.700 0.077 0.000 1.044 310 T CA 1.295 63.380 62.100 -0.024 0.000 1.139 310 T CB -0.463 68.300 68.868 -0.175 0.000 0.867 310 T HN 0.344 nan 8.240 nan 0.000 0.454 311 A N 0.303 123.199 122.820 0.126 0.000 1.908 311 A HA -0.099 4.098 4.320 -0.204 0.000 0.218 311 A C 1.941 179.659 177.584 0.224 0.000 1.181 311 A CA 1.393 53.597 52.037 0.279 0.000 0.627 311 A CB -1.010 18.235 19.000 0.410 0.000 0.818 311 A HN 0.549 nan 8.150 nan 0.000 0.445 312 Y N 1.198 121.527 120.300 0.048 0.000 2.044 312 Y HA -0.296 4.132 4.550 -0.203 0.000 0.264 312 Y C 3.289 179.239 175.900 0.082 0.000 1.111 312 Y CA 2.430 60.529 58.100 -0.003 0.000 1.088 312 Y CB -0.645 37.678 38.460 -0.229 0.000 0.981 312 Y HN 0.488 nan 8.280 nan 0.000 0.478 313 S N -0.116 115.716 115.700 0.220 0.000 2.389 313 S HA -0.353 3.994 4.470 -0.204 0.000 0.231 313 S C 1.869 176.580 174.600 0.184 0.000 1.052 313 S CA 1.853 60.156 58.200 0.172 0.000 1.053 313 S CB -0.684 62.587 63.200 0.117 0.000 0.886 313 S HN 0.512 nan 8.310 nan 0.000 0.456 314 E N 2.055 122.375 120.200 0.200 0.000 2.106 314 E HA -0.083 4.144 4.350 -0.204 0.000 0.192 314 E C 2.241 178.946 176.600 0.176 0.000 0.984 314 E CA 1.422 57.950 56.400 0.214 0.000 0.806 314 E CB -0.521 29.371 29.700 0.319 0.000 0.750 314 E HN 0.791 nan 8.360 nan 0.000 0.458 315 S N -0.963 114.848 115.700 0.186 0.000 2.442 315 S HA -0.106 4.242 4.470 -0.204 0.000 0.236 315 S C 1.934 176.621 174.600 0.145 0.000 1.007 315 S CA 1.116 59.404 58.200 0.147 0.000 0.965 315 S CB -0.268 63.021 63.200 0.148 0.000 0.773 315 S HN 0.123 nan 8.310 nan 0.000 0.504 316 V N 1.640 121.668 119.914 0.191 0.000 2.500 316 V HA 0.027 4.024 4.120 -0.204 0.000 0.243 316 V C 2.451 178.611 176.094 0.110 0.000 1.039 316 V CA 1.421 63.821 62.300 0.167 0.000 1.053 316 V CB -0.591 31.375 31.823 0.237 0.000 0.695 316 V HN 0.398 nan 8.190 nan 0.000 0.463 317 K N 0.344 120.809 120.400 0.110 0.000 2.152 317 K HA -0.101 4.097 4.320 -0.204 0.000 0.206 317 K C 2.036 178.669 176.600 0.055 0.000 1.048 317 K CA 1.338 57.672 56.287 0.079 0.000 0.933 317 K CB -0.277 32.273 32.500 0.083 0.000 0.721 317 K HN 0.340 nan 8.250 nan 0.000 0.447 318 L N 0.272 121.529 121.223 0.057 0.000 2.044 318 L HA -0.136 4.081 4.340 -0.204 0.000 0.205 318 L C 2.293 179.178 176.870 0.025 0.000 1.075 318 L CA 0.371 55.229 54.840 0.030 0.000 0.747 318 L CB -0.377 41.695 42.059 0.022 0.000 0.903 318 L HN 0.160 nan 8.230 nan 0.000 0.435 319 L N -0.071 121.170 121.223 0.031 0.000 2.012 319 L HA -0.259 3.958 4.340 -0.204 0.000 0.210 319 L C 2.483 179.364 176.870 0.017 0.000 1.073 319 L CA 1.827 56.677 54.840 0.017 0.000 0.748 319 L CB -0.710 41.355 42.059 0.010 0.000 0.891 319 L HN 0.241 nan 8.230 nan 0.000 0.431 320 Q N -0.369 119.448 119.800 0.028 0.000 2.014 320 Q HA -0.318 3.900 4.340 -0.204 0.000 0.207 320 Q C 2.347 178.358 176.000 0.018 0.000 0.993 320 Q CA 2.489 58.307 55.803 0.025 0.000 0.850 320 Q CB -0.285 28.474 28.738 0.035 0.000 0.916 320 Q HN 0.489 nan 8.270 nan 0.000 0.417 321 K N 0.408 120.819 120.400 0.019 0.000 2.107 321 K HA -0.245 3.953 4.320 -0.204 0.000 0.211 321 K C 1.890 178.495 176.600 0.008 0.000 1.049 321 K CA 1.720 58.014 56.287 0.012 0.000 0.927 321 K CB -0.229 32.276 32.500 0.009 0.000 0.714 321 K HN 0.197 nan 8.250 nan 0.000 0.452 322 I N 0.315 120.890 120.570 0.008 0.000 2.113 322 I HA -0.315 3.732 4.170 -0.204 0.000 0.238 322 I C 2.084 178.203 176.117 0.002 0.000 1.070 322 I CA 0.902 62.205 61.300 0.004 0.000 1.332 322 I CB -0.313 37.688 38.000 0.002 0.000 1.044 322 I HN 0.162 nan 8.210 nan 0.000 0.402 323 L N 0.634 121.859 121.223 0.003 0.000 2.081 323 L HA -0.245 3.973 4.340 -0.204 0.000 0.212 323 L C 2.412 179.285 176.870 0.004 0.000 1.080 323 L CA 1.773 56.614 54.840 0.003 0.000 0.754 323 L CB -1.004 41.058 42.059 0.004 0.000 0.893 323 L HN 0.263 nan 8.230 nan 0.000 0.433 324 E N -0.724 119.480 120.200 0.007 0.000 2.110 324 E HA -0.202 4.026 4.350 -0.204 0.000 0.193 324 E C 1.624 178.226 176.600 0.004 0.000 0.988 324 E CA 1.270 57.674 56.400 0.006 0.000 0.804 324 E CB 0.016 29.721 29.700 0.008 0.000 0.745 324 E HN 0.582 nan 8.360 nan 0.000 0.458 325 E N -0.161 120.041 120.200 0.003 0.000 2.481 325 E HA 0.027 4.255 4.350 -0.204 0.000 0.198 325 E C -0.378 176.222 176.600 0.000 0.000 1.027 325 E CA -0.041 56.360 56.400 0.002 0.000 0.900 325 E CB 0.648 30.349 29.700 0.002 0.000 0.993 325 E HN -0.016 nan 8.360 nan 0.000 0.482 326 D N 0.422 120.822 120.400 -0.000 0.000 2.931 326 D HA 0.026 4.544 4.640 -0.204 0.000 0.215 326 D C -0.328 175.970 176.300 -0.002 0.000 1.297 326 D CA -0.240 53.759 54.000 -0.002 0.000 0.892 326 D CB 1.321 42.119 40.800 -0.003 0.000 1.642 326 D HN -0.155 nan 8.370 nan 0.000 0.560 327 E N 1.807 122.005 120.200 -0.003 0.000 2.474 327 E HA 0.200 4.427 4.350 -0.204 0.000 0.195 327 E C 0.483 177.081 176.600 -0.004 0.000 1.039 327 E CA 0.001 56.400 56.400 -0.002 0.000 0.881 327 E CB -0.068 29.631 29.700 -0.001 0.000 0.970 327 E HN 0.243 nan 8.360 nan 0.000 0.486 328 R N 1.657 122.154 120.500 -0.006 0.000 2.694 328 R HA 0.184 4.402 4.340 -0.204 0.000 0.268 328 R C 0.380 176.675 176.300 -0.009 0.000 1.061 328 R CA -0.056 56.039 56.100 -0.007 0.000 1.133 328 R CB 0.587 30.882 30.300 -0.009 0.000 1.020 328 R HN 0.068 nan 8.270 nan 0.000 0.475 329 K N 1.492 121.886 120.400 -0.010 0.000 2.132 329 K HA 0.222 4.419 4.320 -0.204 0.000 0.240 329 K C 0.168 176.756 176.600 -0.021 0.000 1.036 329 K CA -0.030 56.249 56.287 -0.014 0.000 0.888 329 K CB 0.434 32.926 32.500 -0.012 0.000 1.071 329 K HN 0.388 nan 8.250 nan 0.000 0.502 330 I N 1.345 121.897 120.570 -0.030 0.000 2.436 330 I HA 0.193 4.240 4.170 -0.204 0.000 0.289 330 I C 1.133 177.212 176.117 -0.064 0.000 1.010 330 I CA -0.417 60.857 61.300 -0.043 0.000 1.098 330 I CB 1.881 39.854 38.000 -0.045 0.000 1.266 330 I HN 0.661 nan 8.210 nan 0.000 0.434 331 R N 5.230 125.692 120.500 -0.064 0.000 2.195 331 R HA 0.292 4.509 4.340 -0.204 0.000 0.197 331 R C 0.034 176.265 176.300 -0.115 0.000 0.990 331 R CA 0.379 56.432 56.100 -0.079 0.000 1.048 331 R CB 0.656 30.928 30.300 -0.047 0.000 0.997 331 R HN 0.577 nan 8.270 nan 0.000 0.502 332 R N -0.090 120.352 120.500 -0.097 0.000 2.698 332 R HA 0.426 4.643 4.340 -0.204 0.000 0.275 332 R C -1.562 174.688 176.300 -0.084 0.000 1.001 332 R CA -0.793 55.243 56.100 -0.106 0.000 0.896 332 R CB 2.177 32.438 30.300 -0.065 0.000 1.218 332 R HN -0.025 nan 8.270 nan 0.000 0.462 333 I N -0.006 120.514 120.570 -0.083 0.000 2.865 333 I HA 0.834 4.881 4.170 -0.204 0.000 0.302 333 I C -0.661 175.447 176.117 -0.015 0.000 1.140 333 I CA -0.161 61.110 61.300 -0.048 0.000 1.021 333 I CB 2.522 40.490 38.000 -0.054 0.000 1.233 333 I HN 0.777 nan 8.210 nan 0.000 0.427 334 G N 3.580 112.376 108.800 -0.007 0.000 2.321 334 G HA2 0.525 4.362 3.960 -0.204 0.000 0.296 334 G HA3 0.525 4.362 3.960 -0.204 0.000 0.296 334 G C -2.285 172.604 174.900 -0.018 0.000 1.287 334 G CA 0.017 45.122 45.100 0.008 0.000 0.846 334 G HN 1.011 nan 8.290 nan 0.000 0.508 335 V N -0.579 119.313 119.914 -0.037 0.000 3.007 335 V HA 0.954 4.951 4.120 -0.204 0.000 0.311 335 V C -1.025 174.952 176.094 -0.195 0.000 1.120 335 V CA -0.974 61.238 62.300 -0.146 0.000 0.980 335 V CB 2.163 33.867 31.823 -0.199 0.000 1.033 335 V HN 1.102 nan 8.190 nan 0.000 0.429 336 R N 3.964 124.280 120.500 -0.306 0.000 2.510 336 R HA 0.569 4.787 4.340 -0.204 0.000 0.294 336 R C -2.000 174.135 176.300 -0.275 0.000 1.056 336 R CA -0.400 55.585 56.100 -0.192 0.000 0.918 336 R CB 1.254 31.520 30.300 -0.056 0.000 1.187 336 R HN 0.596 nan 8.270 nan 0.000 0.437 337 F N 1.747 121.778 119.950 0.136 0.000 2.403 337 F HA 0.629 5.034 4.527 -0.205 0.000 0.326 337 F C 0.490 176.332 175.800 0.070 0.000 1.081 337 F CA -0.007 58.078 58.000 0.142 0.000 1.041 337 F CB 2.039 41.120 39.000 0.134 0.000 1.234 337 F HN 0.592 nan 8.300 nan 0.000 0.503 338 S N -0.859 114.933 115.700 0.153 0.000 2.636 338 S HA 0.462 4.810 4.470 -0.204 0.000 0.266 338 S C -1.360 173.053 174.600 -0.312 0.000 1.147 338 S CA -1.650 56.394 58.200 -0.260 0.000 0.815 338 S CB 1.549 64.695 63.200 -0.090 0.000 1.119 338 S HN 0.594 nan 8.310 nan 0.000 0.470 339 K N 0.402 120.535 120.400 -0.443 0.000 3.974 339 K HA -0.148 4.049 4.320 -0.204 0.000 0.280 339 K C -1.206 175.330 176.600 -0.106 0.000 0.949 339 K CA 0.369 56.524 56.287 -0.220 0.000 0.817 339 K CB -1.774 30.699 32.500 -0.046 0.000 1.535 339 K HN 0.416 nan 8.250 nan 0.000 0.444 340 F N 1.220 121.201 119.950 0.051 0.000 2.459 340 F HA 0.250 4.653 4.527 -0.205 0.000 0.346 340 F C 1.853 177.671 175.800 0.029 0.000 1.128 340 F CA -0.960 57.059 58.000 0.032 0.000 1.268 340 F CB 0.220 39.228 39.000 0.013 0.000 1.161 340 F HN 0.061 nan 8.300 nan 0.000 0.583 341 I N 0.000 120.705 120.570 0.226 0.000 2.984 341 I HA 0.000 4.048 4.170 -0.204 0.000 0.288 341 I CA 0.000 61.380 61.300 0.133 0.000 1.566 341 I CB 0.000 38.059 38.000 0.098 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494