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 2vc7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRIPLVGKDS IESKDIGFTL IHEHLRVFSE AVRQQWPHLY NEDEEFRNAV DATA SEQUENCE NEVKRAMQFG VKTIVDPTVM GLGRDIRFME KVVKATGINL VAGTGIYIYI DATA SEQUENCE DLPFYFLNRS IDEIADLFIH DIKEGIQGTL NKAGFVXIAA DEPGITKDVE DATA SEQUENCE KVIRAAAIAN KETKVPIITH SNAHNNTGLE QQRILTEEGV DPGKILIGHL DATA SEQUENCE GDTDNIDYIK KIADKGSFIG LDRYGLDLFL PVDKRNETTL RLIKDGYSDK DATA SEQUENCE IMISHDYCCT IDWGTAKPEY KPKLAPRWSI TLIFEDTIPF LKRNGVNEEV DATA SEQUENCE IATIFKENPK KFFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 R N 0.443 120.956 120.500 0.021 0.000 2.365 2 R HA -0.191 4.151 4.340 0.005 0.000 0.230 2 R C -0.127 176.194 176.300 0.036 0.000 1.047 2 R CA 2.417 58.538 56.100 0.036 0.000 0.825 2 R CB -0.843 29.488 30.300 0.052 0.000 0.972 2 R HN 0.629 nan 8.270 nan 0.000 0.396 3 I N 2.368 122.943 120.570 0.008 0.000 2.307 3 I HA 0.204 4.377 4.170 0.005 0.000 0.289 3 I C -2.146 173.953 176.117 -0.030 0.000 1.021 3 I CA -2.361 58.923 61.300 -0.026 0.000 1.224 3 I CB 1.516 39.428 38.000 -0.148 0.000 1.376 3 I HN 0.013 nan 8.210 nan 0.000 0.470 4 P HA 0.290 nan 4.420 nan 0.000 0.275 4 P C -0.963 176.330 177.300 -0.012 0.000 1.227 4 P CA -0.118 62.980 63.100 -0.004 0.000 0.781 4 P CB 1.220 32.925 31.700 0.008 0.000 0.906 5 L N 2.289 123.506 121.223 -0.011 0.000 2.354 5 L HA 0.406 4.749 4.340 0.005 0.000 0.269 5 L C 0.037 176.910 176.870 0.005 0.000 1.005 5 L CA -1.518 53.317 54.840 -0.007 0.000 0.819 5 L CB 2.261 44.310 42.059 -0.016 0.000 1.311 5 L HN 0.052 nan 8.230 nan 0.000 0.423 6 V N 2.218 122.141 119.914 0.015 0.000 2.421 6 V HA 0.202 4.325 4.120 0.005 0.000 0.271 6 V C 1.161 177.264 176.094 0.015 0.000 1.031 6 V CA 1.028 63.340 62.300 0.021 0.000 1.032 6 V CB 0.192 32.036 31.823 0.035 0.000 1.009 6 V HN 1.102 nan 8.190 nan 0.000 0.477 7 G N 4.212 113.020 108.800 0.013 0.000 2.153 7 G HA2 -0.242 3.721 3.960 0.005 0.000 0.252 7 G HA3 -0.242 3.721 3.960 0.005 0.000 0.252 7 G C 0.060 174.963 174.900 0.006 0.000 0.994 7 G CA 0.508 45.614 45.100 0.011 0.000 0.698 7 G HN 0.621 nan 8.290 nan 0.000 0.521 8 K N -0.440 119.962 120.400 0.003 0.000 2.512 8 K HA 0.409 4.732 4.320 0.005 0.000 0.263 8 K C -1.082 175.516 176.600 -0.002 0.000 0.966 8 K CA -1.109 55.178 56.287 -0.000 0.000 0.851 8 K CB 1.363 33.861 32.500 -0.002 0.000 1.395 8 K HN 0.050 nan 8.250 nan 0.000 0.440 9 D N 1.248 121.646 120.400 -0.003 0.000 2.423 9 D HA 0.002 4.645 4.640 0.005 0.000 0.238 9 D C 0.112 176.408 176.300 -0.007 0.000 1.142 9 D CA 0.413 54.411 54.000 -0.004 0.000 0.884 9 D CB 0.647 41.445 40.800 -0.003 0.000 1.199 9 D HN 0.421 nan 8.370 nan 0.000 0.438 10 S N 1.109 116.805 115.700 -0.007 0.000 2.584 10 S HA 0.403 4.876 4.470 0.005 0.000 0.270 10 S C 0.306 174.898 174.600 -0.013 0.000 1.346 10 S CA -0.668 57.525 58.200 -0.012 0.000 1.018 10 S CB 0.280 63.475 63.200 -0.007 0.000 0.899 10 S HN 0.490 nan 8.310 nan 0.000 0.542 11 I N -2.517 118.040 120.570 -0.022 0.000 3.002 11 I HA 0.622 4.795 4.170 0.005 0.000 0.310 11 I C -0.414 175.693 176.117 -0.017 0.000 1.087 11 I CA -1.283 60.005 61.300 -0.020 0.000 1.017 11 I CB 1.655 39.639 38.000 -0.027 0.000 1.226 11 I HN 0.549 nan 8.210 nan 0.000 0.443 12 E N 1.638 121.835 120.200 -0.006 0.000 2.373 12 E HA 0.111 4.464 4.350 0.005 0.000 0.263 12 E C 0.796 177.397 176.600 0.002 0.000 1.073 12 E CA 0.145 56.548 56.400 0.005 0.000 0.894 12 E CB 1.347 31.055 29.700 0.013 0.000 1.008 12 E HN 0.808 nan 8.360 nan 0.000 0.420 13 S N 2.447 118.160 115.700 0.022 0.000 2.399 13 S HA -0.231 4.242 4.470 0.005 0.000 0.231 13 S C 1.590 176.213 174.600 0.037 0.000 1.022 13 S CA 1.378 59.599 58.200 0.036 0.000 0.983 13 S CB -0.375 62.884 63.200 0.098 0.000 0.803 13 S HN 0.567 nan 8.310 nan 0.000 0.480 14 K N 1.204 121.626 120.400 0.038 0.000 2.442 14 K HA 0.034 4.357 4.320 0.005 0.000 0.198 14 K C 0.237 176.856 176.600 0.031 0.000 1.042 14 K CA 1.482 57.793 56.287 0.039 0.000 0.958 14 K CB -0.385 32.136 32.500 0.036 0.000 0.766 14 K HN 0.333 nan 8.250 nan 0.000 0.474 15 D N 0.421 120.832 120.400 0.018 0.000 2.368 15 D HA 0.136 4.779 4.640 0.005 0.000 0.218 15 D C 1.106 177.411 176.300 0.008 0.000 1.112 15 D CA -0.089 53.919 54.000 0.014 0.000 0.834 15 D CB 0.236 41.039 40.800 0.006 0.000 0.953 15 D HN 0.164 nan 8.370 nan 0.000 0.505 16 I N 0.402 120.974 120.570 0.003 0.000 2.315 16 I HA -0.043 4.130 4.170 0.005 0.000 0.248 16 I C 1.392 177.528 176.117 0.032 0.000 1.117 16 I CA 0.994 62.286 61.300 -0.013 0.000 1.404 16 I CB -0.164 37.812 38.000 -0.040 0.000 1.071 16 I HN 0.231 nan 8.210 nan 0.000 0.419 17 G N 0.085 108.923 108.800 0.065 0.000 2.562 17 G HA2 -0.375 3.587 3.960 0.005 0.000 0.250 17 G HA3 -0.375 3.587 3.960 0.005 0.000 0.250 17 G C -0.205 174.798 174.900 0.172 0.000 1.269 17 G CA 0.018 45.191 45.100 0.121 0.000 0.919 17 G HN 0.251 nan 8.290 nan 0.000 0.574 18 F N 2.730 122.726 119.950 0.076 0.000 2.502 18 F HA 0.520 5.050 4.527 0.005 0.000 0.371 18 F C 0.982 176.854 175.800 0.120 0.000 1.083 18 F CA 0.850 58.919 58.000 0.114 0.000 1.174 18 F CB 0.601 39.661 39.000 0.101 0.000 1.096 18 F HN 0.483 nan 8.300 nan 0.000 0.545 19 T N 7.256 121.731 114.554 -0.132 0.000 2.829 19 T HA 0.479 4.832 4.350 0.005 0.000 0.280 19 T C -0.383 174.300 174.700 -0.030 0.000 0.999 19 T CA -0.662 61.421 62.100 -0.029 0.000 0.983 19 T CB 1.293 70.149 68.868 -0.020 0.000 0.968 19 T HN 0.346 nan 8.240 nan 0.000 0.446 20 L N 3.585 124.845 121.223 0.062 0.000 2.262 20 L HA 0.425 4.768 4.340 0.005 0.000 0.288 20 L C 1.048 177.948 176.870 0.049 0.000 1.035 20 L CA -0.564 54.328 54.840 0.087 0.000 0.820 20 L CB 0.935 43.093 42.059 0.166 0.000 1.204 20 L HN 0.623 nan 8.230 nan 0.000 0.424 21 I N 1.993 122.565 120.570 0.003 0.000 3.111 21 I HA -0.079 4.094 4.170 0.005 0.000 0.272 21 I C 0.456 176.553 176.117 -0.032 0.000 1.268 21 I CA 0.958 62.225 61.300 -0.056 0.000 1.467 21 I CB -0.116 37.772 38.000 -0.186 0.000 1.087 21 I HN 0.566 nan 8.210 nan 0.000 0.467 22 H N 0.763 119.796 119.070 -0.061 0.000 3.093 22 H HA 0.352 4.911 4.556 0.005 0.000 0.311 22 H C -1.378 173.947 175.328 -0.004 0.000 1.294 22 H CA -0.588 55.423 56.048 -0.062 0.000 1.628 22 H CB 0.273 30.013 29.762 -0.036 0.000 1.874 22 H HN 0.012 nan 8.280 nan 0.000 0.574 23 E N 3.315 123.560 120.200 0.074 0.000 2.290 23 E HA 0.189 4.542 4.350 0.005 0.000 0.274 23 E C -0.919 175.648 176.600 -0.056 0.000 0.889 23 E CA -0.806 55.665 56.400 0.118 0.000 0.760 23 E CB 1.780 31.591 29.700 0.186 0.000 1.206 23 E HN 0.588 nan 8.360 nan 0.000 0.419 24 H N 2.970 122.132 119.070 0.153 0.000 2.489 24 H HA 0.276 4.835 4.556 0.005 0.000 0.322 24 H C 1.264 176.624 175.328 0.053 0.000 1.091 24 H CA -0.252 55.841 56.048 0.075 0.000 1.291 24 H CB 1.852 31.624 29.762 0.017 0.000 1.436 24 H HN 0.379 nan 8.280 nan 0.000 0.480 25 L N 1.793 123.139 121.223 0.206 0.000 2.179 25 L HA 0.074 4.417 4.340 0.005 0.000 0.208 25 L C 1.081 178.076 176.870 0.208 0.000 1.096 25 L CA 0.962 55.942 54.840 0.233 0.000 0.779 25 L CB 0.122 42.389 42.059 0.347 0.000 0.922 25 L HN 0.384 nan 8.230 nan 0.000 0.443 26 R N -0.394 120.183 120.500 0.128 0.000 2.579 26 R HA 0.509 4.852 4.340 0.005 0.000 0.260 26 R C -2.089 174.180 176.300 -0.051 0.000 1.103 26 R CA -0.416 55.678 56.100 -0.009 0.000 0.942 26 R CB 2.107 32.273 30.300 -0.223 0.000 1.251 26 R HN -0.226 nan 8.270 nan 0.000 0.450 27 V N 4.980 124.850 119.914 -0.072 0.000 2.588 27 V HA 0.733 4.856 4.120 0.005 0.000 0.304 27 V C -0.893 175.242 176.094 0.068 0.000 1.042 27 V CA -0.611 61.599 62.300 -0.150 0.000 0.877 27 V CB 1.413 33.052 31.823 -0.307 0.000 0.996 27 V HN 0.683 nan 8.190 nan 0.000 0.425 28 F N 0.843 120.808 119.950 0.025 0.000 2.713 28 F HA 0.747 5.277 4.527 0.005 0.000 0.311 28 F C -0.395 175.465 175.800 0.100 0.000 1.141 28 F CA -1.092 56.977 58.000 0.115 0.000 0.939 28 F CB 1.387 40.400 39.000 0.021 0.000 1.325 28 F HN 0.208 nan 8.300 nan 0.000 0.453 29 S N 1.558 117.497 115.700 0.399 0.000 2.448 29 S HA 0.177 4.650 4.470 0.005 0.000 0.279 29 S C 0.654 175.460 174.600 0.344 0.000 1.195 29 S CA -0.401 57.945 58.200 0.243 0.000 1.051 29 S CB 1.123 64.428 63.200 0.176 0.000 0.948 29 S HN 0.735 nan 8.310 nan 0.000 0.493 30 E N 3.078 123.407 120.200 0.215 0.000 2.097 30 E HA -0.200 4.153 4.350 0.005 0.000 0.196 30 E C 2.160 178.861 176.600 0.168 0.000 1.000 30 E CA 1.596 58.146 56.400 0.250 0.000 0.804 30 E CB -0.207 29.563 29.700 0.117 0.000 0.740 30 E HN 0.753 nan 8.360 nan 0.000 0.454 31 A N 0.529 123.429 122.820 0.134 0.000 1.898 31 A HA -0.124 4.199 4.320 0.005 0.000 0.216 31 A C 2.450 180.108 177.584 0.124 0.000 1.181 31 A CA 1.539 53.637 52.037 0.102 0.000 0.620 31 A CB -0.795 18.270 19.000 0.109 0.000 0.819 31 A HN 0.255 nan 8.150 nan 0.000 0.442 32 V N -0.599 119.456 119.914 0.236 0.000 2.719 32 V HA -0.084 4.039 4.120 0.005 0.000 0.252 32 V C 2.223 178.536 176.094 0.365 0.000 1.065 32 V CA 2.217 64.765 62.300 0.413 0.000 1.086 32 V CB -0.695 31.402 31.823 0.456 0.000 0.700 32 V HN 0.582 nan 8.190 nan 0.000 0.467 33 R N -0.550 120.036 120.500 0.142 0.000 2.090 33 R HA -0.130 4.213 4.340 0.005 0.000 0.228 33 R C 2.483 178.700 176.300 -0.139 0.000 1.110 33 R CA 1.864 57.835 56.100 -0.216 0.000 0.973 33 R CB -0.254 29.503 30.300 -0.905 0.000 0.869 33 R HN 0.721 nan 8.270 nan 0.000 0.440 34 Q N -0.395 119.357 119.800 -0.080 0.000 2.079 34 Q HA -0.156 4.187 4.340 0.005 0.000 0.200 34 Q C 1.805 177.715 176.000 -0.150 0.000 0.974 34 Q CA 1.321 57.066 55.803 -0.096 0.000 0.840 34 Q CB 0.305 29.006 28.738 -0.061 0.000 0.898 34 Q HN 0.289 nan 8.270 nan 0.000 0.430 35 Q N -1.300 118.356 119.800 -0.240 0.000 2.212 35 Q HA -0.040 4.303 4.340 0.005 0.000 0.199 35 Q C -0.019 175.584 176.000 -0.663 0.000 0.950 35 Q CA 0.691 56.126 55.803 -0.614 0.000 0.863 35 Q CB 0.543 28.595 28.738 -1.144 0.000 0.944 35 Q HN 0.433 nan 8.270 nan 0.000 0.465 36 W N 2.346 123.710 121.300 0.107 0.000 2.104 36 W HA 0.276 4.938 4.660 0.004 0.000 0.291 36 W C -1.967 174.630 176.519 0.129 0.000 0.936 36 W CA -1.762 55.679 57.345 0.160 0.000 1.856 36 W CB 0.871 30.405 29.460 0.124 0.000 2.036 36 W HN 0.027 nan 8.180 nan 0.000 0.393 37 P HA -0.210 nan 4.420 nan 0.000 0.230 37 P C 1.439 178.879 177.300 0.234 0.000 1.158 37 P CA 1.450 64.663 63.100 0.189 0.000 0.769 37 P CB -0.169 31.576 31.700 0.075 0.000 0.807 38 H N -0.372 118.816 119.070 0.198 0.000 2.546 38 H HA 0.096 4.655 4.556 0.005 0.000 0.277 38 H C 1.397 176.772 175.328 0.077 0.000 1.004 38 H CA 0.297 56.420 56.048 0.126 0.000 1.231 38 H CB -0.915 28.911 29.762 0.107 0.000 1.382 38 H HN 0.170 nan 8.280 nan 0.000 0.580 39 L N -0.067 120.913 121.223 -0.405 0.000 2.554 39 L HA 0.102 4.445 4.340 0.005 0.000 0.226 39 L C -0.113 176.426 176.870 -0.552 0.000 1.137 39 L CA 0.146 54.659 54.840 -0.545 0.000 0.863 39 L CB -0.126 41.506 42.059 -0.711 0.000 0.985 39 L HN 0.090 nan 8.230 nan 0.000 0.451 40 Y N -1.332 118.907 120.300 -0.102 0.000 2.562 40 Y HA 0.464 5.016 4.550 0.004 0.000 0.343 40 Y C 0.034 175.906 175.900 -0.047 0.000 1.025 40 Y CA -1.288 56.761 58.100 -0.086 0.000 1.082 40 Y CB 1.281 39.651 38.460 -0.150 0.000 1.264 40 Y HN -0.204 nan 8.280 nan 0.000 0.478 41 N N 1.241 120.019 118.700 0.129 0.000 2.519 41 N HA 0.183 4.926 4.740 0.005 0.000 0.286 41 N C -0.472 175.101 175.510 0.105 0.000 1.079 41 N CA -0.286 52.819 53.050 0.093 0.000 0.878 41 N CB 1.284 39.813 38.487 0.070 0.000 1.375 41 N HN 0.807 nan 8.380 nan 0.000 0.514 42 E N 1.100 121.356 120.200 0.094 0.000 2.347 42 E HA -0.054 4.299 4.350 0.005 0.000 0.196 42 E C 0.148 176.866 176.600 0.196 0.000 1.008 42 E CA 0.753 57.230 56.400 0.127 0.000 0.852 42 E CB 0.473 30.222 29.700 0.081 0.000 0.783 42 E HN 0.536 nan 8.360 nan 0.000 0.505 43 D N 0.727 121.216 120.400 0.149 0.000 2.120 43 D HA -0.091 4.552 4.640 0.005 0.000 0.202 43 D C 1.653 178.076 176.300 0.205 0.000 0.972 43 D CA 0.744 54.843 54.000 0.165 0.000 0.837 43 D CB -0.035 40.826 40.800 0.103 0.000 0.989 43 D HN 0.170 nan 8.370 nan 0.000 0.469 44 E N 0.800 121.093 120.200 0.155 0.000 2.051 44 E HA -0.173 4.180 4.350 0.005 0.000 0.192 44 E C 1.920 178.624 176.600 0.173 0.000 0.991 44 E CA 0.830 57.312 56.400 0.136 0.000 0.799 44 E CB -0.041 29.716 29.700 0.094 0.000 0.748 44 E HN 0.412 nan 8.360 nan 0.000 0.449 45 E N -0.060 120.267 120.200 0.211 0.000 2.110 45 E HA -0.171 4.182 4.350 0.005 0.000 0.193 45 E C 1.775 178.644 176.600 0.449 0.000 0.988 45 E CA 0.784 57.338 56.400 0.257 0.000 0.804 45 E CB -0.135 29.672 29.700 0.178 0.000 0.745 45 E HN 0.204 nan 8.360 nan 0.000 0.458 46 F N 1.018 121.169 119.950 0.335 0.000 2.293 46 F HA -0.002 4.528 4.527 0.005 0.000 0.297 46 F C 2.344 178.207 175.800 0.105 0.000 1.089 46 F CA 0.878 59.014 58.000 0.227 0.000 1.377 46 F CB 0.217 39.296 39.000 0.132 0.000 1.051 46 F HN -0.231 nan 8.300 nan 0.000 0.511 47 R N 0.392 120.984 120.500 0.152 0.000 2.081 47 R HA -0.146 4.197 4.340 0.005 0.000 0.235 47 R C 1.964 178.249 176.300 -0.025 0.000 1.131 47 R CA 1.765 57.886 56.100 0.036 0.000 0.960 47 R CB -0.274 30.089 30.300 0.105 0.000 0.856 47 R HN 0.259 nan 8.270 nan 0.000 0.436 48 N N 0.157 118.880 118.700 0.037 0.000 2.135 48 N HA -0.100 4.643 4.740 0.005 0.000 0.186 48 N C 1.539 177.061 175.510 0.020 0.000 1.027 48 N CA 1.496 54.570 53.050 0.041 0.000 0.849 48 N CB -0.432 38.098 38.487 0.071 0.000 1.002 48 N HN 0.224 nan 8.380 nan 0.000 0.425 49 A N 0.769 123.604 122.820 0.025 0.000 1.902 49 A HA -0.069 4.253 4.320 0.005 0.000 0.217 49 A C 2.498 180.007 177.584 -0.125 0.000 1.181 49 A CA 1.299 53.340 52.037 0.008 0.000 0.623 49 A CB -0.791 18.272 19.000 0.105 0.000 0.818 49 A HN 0.105 nan 8.150 nan 0.000 0.443 50 V N 0.816 120.551 119.914 -0.298 0.000 2.358 50 V HA -0.231 3.892 4.120 0.005 0.000 0.246 50 V C 2.323 178.323 176.094 -0.157 0.000 1.047 50 V CA 2.083 64.192 62.300 -0.319 0.000 1.035 50 V CB -0.947 30.552 31.823 -0.541 0.000 0.658 50 V HN 0.538 nan 8.190 nan 0.000 0.452 51 N N 0.035 118.668 118.700 -0.112 0.000 2.104 51 N HA -0.154 4.589 4.740 0.005 0.000 0.190 51 N C 1.862 177.351 175.510 -0.034 0.000 1.024 51 N CA 1.325 54.342 53.050 -0.056 0.000 0.853 51 N CB -0.254 38.215 38.487 -0.030 0.000 1.008 51 N HN 0.484 nan 8.380 nan 0.000 0.424 52 E N 0.430 120.620 120.200 -0.017 0.000 2.046 52 E HA -0.042 4.311 4.350 0.005 0.000 0.190 52 E C 2.177 178.778 176.600 0.002 0.000 0.982 52 E CA 0.450 56.848 56.400 -0.004 0.000 0.800 52 E CB -0.388 29.346 29.700 0.057 0.000 0.756 52 E HN 0.102 nan 8.360 nan 0.000 0.449 53 V N 1.833 121.746 119.914 -0.002 0.000 2.343 53 V HA -0.251 3.872 4.120 0.005 0.000 0.247 53 V C 2.348 178.440 176.094 -0.004 0.000 1.051 53 V CA 1.719 64.021 62.300 0.005 0.000 1.036 53 V CB -0.375 31.437 31.823 -0.018 0.000 0.654 53 V HN 0.210 nan 8.190 nan 0.000 0.451 54 K N -0.487 119.895 120.400 -0.029 0.000 2.103 54 K HA -0.193 4.130 4.320 0.005 0.000 0.207 54 K C 2.442 179.029 176.600 -0.022 0.000 1.048 54 K CA 1.384 57.650 56.287 -0.034 0.000 0.930 54 K CB -0.222 32.249 32.500 -0.049 0.000 0.716 54 K HN 0.266 nan 8.250 nan 0.000 0.444 55 R N 0.450 120.951 120.500 0.002 0.000 2.090 55 R HA -0.055 4.288 4.340 0.005 0.000 0.228 55 R C 2.166 178.544 176.300 0.131 0.000 1.110 55 R CA 1.075 57.208 56.100 0.053 0.000 0.973 55 R CB -0.102 30.238 30.300 0.067 0.000 0.869 55 R HN 0.162 nan 8.270 nan 0.000 0.440 56 A N 1.065 123.936 122.820 0.085 0.000 1.908 56 A HA -0.187 4.136 4.320 0.005 0.000 0.218 56 A C 2.202 179.824 177.584 0.062 0.000 1.181 56 A CA 1.543 53.647 52.037 0.112 0.000 0.627 56 A CB -0.420 18.653 19.000 0.122 0.000 0.818 56 A HN 0.291 nan 8.150 nan 0.000 0.445 57 M N -1.079 118.534 119.600 0.021 0.000 2.159 57 M HA -0.219 4.264 4.480 0.005 0.000 0.263 57 M C 2.363 178.604 176.300 -0.099 0.000 1.063 57 M CA 1.563 56.849 55.300 -0.023 0.000 1.110 57 M CB -0.520 32.065 32.600 -0.025 0.000 1.374 57 M HN 0.492 nan 8.290 nan 0.000 0.411 58 Q N -0.342 119.381 119.800 -0.129 0.000 2.181 58 Q HA -0.149 4.194 4.340 0.005 0.000 0.205 58 Q C 1.433 177.151 176.000 -0.469 0.000 0.980 58 Q CA 1.357 56.993 55.803 -0.278 0.000 0.862 58 Q CB -0.098 28.450 28.738 -0.317 0.000 0.905 58 Q HN 0.477 nan 8.270 nan 0.000 0.429 59 F N -1.328 118.355 119.950 -0.445 0.000 2.797 59 F HA 0.191 4.721 4.527 0.005 0.000 0.302 59 F C 1.372 176.724 175.800 -0.747 0.000 1.130 59 F CA 0.672 58.211 58.000 -0.768 0.000 1.387 59 F CB 0.893 39.002 39.000 -1.486 0.000 1.107 59 F HN 0.138 nan 8.300 nan 0.000 0.577 60 G N -0.022 108.589 108.800 -0.314 0.000 2.163 60 G HA2 -0.224 3.739 3.960 0.005 0.000 0.213 60 G HA3 -0.224 3.739 3.960 0.005 0.000 0.213 60 G C -0.047 174.808 174.900 -0.074 0.000 0.991 60 G CA -0.187 44.762 45.100 -0.252 0.000 0.653 60 G HN 0.043 nan 8.290 nan 0.000 0.518 61 V N 1.451 121.411 119.914 0.077 0.000 2.485 61 V HA 0.245 4.368 4.120 0.005 0.000 0.287 61 V C 1.617 177.817 176.094 0.176 0.000 1.022 61 V CA 1.390 63.876 62.300 0.310 0.000 1.067 61 V CB 1.430 33.451 31.823 0.331 0.000 0.967 61 V HN 0.422 nan 8.190 nan 0.000 0.479 62 K N 2.792 123.312 120.400 0.199 0.000 2.244 62 K HA 0.119 4.442 4.320 0.005 0.000 0.200 62 K C 0.321 176.969 176.600 0.081 0.000 1.052 62 K CA 0.657 57.011 56.287 0.112 0.000 0.980 62 K CB 0.497 33.062 32.500 0.109 0.000 0.838 62 K HN 0.735 nan 8.250 nan 0.000 0.481 63 T N 0.891 115.501 114.554 0.092 0.000 2.881 63 T HA 0.469 4.822 4.350 0.005 0.000 0.290 63 T C -0.736 174.000 174.700 0.060 0.000 1.000 63 T CA -0.597 61.530 62.100 0.045 0.000 0.978 63 T CB 1.867 70.730 68.868 -0.008 0.000 0.997 63 T HN 0.001 nan 8.240 nan 0.000 0.443 64 I N 2.508 123.110 120.570 0.054 0.000 2.406 64 I HA 0.458 4.631 4.170 0.005 0.000 0.290 64 I C -0.435 175.712 176.117 0.049 0.000 0.999 64 I CA -1.137 60.202 61.300 0.066 0.000 1.124 64 I CB 1.928 39.978 38.000 0.084 0.000 1.289 64 I HN 0.273 nan 8.210 nan 0.000 0.441 65 V N 4.728 124.663 119.914 0.036 0.000 2.383 65 V HA 0.248 4.371 4.120 0.005 0.000 0.275 65 V C -0.366 175.731 176.094 0.005 0.000 1.036 65 V CA -0.297 62.024 62.300 0.035 0.000 0.889 65 V CB 1.443 33.243 31.823 -0.038 0.000 0.985 65 V HN 0.624 nan 8.190 nan 0.000 0.459 66 D N 7.409 127.881 120.400 0.119 0.000 2.453 66 D HA 0.385 5.028 4.640 0.005 0.000 0.238 66 D C -2.286 174.127 176.300 0.188 0.000 1.088 66 D CA -2.075 51.954 54.000 0.048 0.000 0.854 66 D CB 2.449 43.303 40.800 0.090 0.000 1.076 66 D HN 0.271 nan 8.370 nan 0.000 0.533 67 P HA 0.152 nan 4.420 nan 0.000 0.236 67 P C -0.380 177.022 177.300 0.170 0.000 1.749 67 P CA -0.318 62.892 63.100 0.184 0.000 0.994 67 P CB -0.334 31.322 31.700 -0.072 0.000 1.599 68 T N 0.748 115.402 114.554 0.168 0.000 2.738 68 T HA 0.310 4.663 4.350 0.005 0.000 0.293 68 T C 0.797 175.518 174.700 0.035 0.000 0.913 68 T CA -0.015 62.172 62.100 0.146 0.000 1.103 68 T CB 0.443 69.386 68.868 0.125 0.000 0.880 68 T HN 0.038 nan 8.240 nan 0.000 0.526 69 V N 1.183 121.104 119.914 0.012 0.000 3.165 69 V HA 0.619 4.742 4.120 0.005 0.000 0.307 69 V C 0.364 176.454 176.094 -0.007 0.000 1.281 69 V CA -1.660 60.639 62.300 -0.002 0.000 1.056 69 V CB 1.665 33.495 31.823 0.011 0.000 1.178 69 V HN 0.709 nan 8.190 nan 0.000 0.475 70 M N 1.260 120.882 119.600 0.038 0.000 2.284 70 M HA 0.336 4.819 4.480 0.005 0.000 0.351 70 M C 1.144 177.491 176.300 0.078 0.000 1.443 70 M CA 1.914 57.247 55.300 0.055 0.000 1.031 70 M CB -0.175 32.495 32.600 0.118 0.000 1.893 70 M HN 1.591 nan 8.290 nan 0.000 0.456 71 G N 3.934 112.753 108.800 0.033 0.000 2.254 71 G HA2 -0.233 3.730 3.960 0.005 0.000 0.225 71 G HA3 -0.233 3.730 3.960 0.005 0.000 0.225 71 G C 0.362 175.243 174.900 -0.032 0.000 1.003 71 G CA 0.262 45.396 45.100 0.057 0.000 0.622 71 G HN 0.640 nan 8.290 nan 0.000 0.507 72 L N 0.659 121.796 121.223 -0.143 0.000 2.766 72 L HA 0.509 4.852 4.340 0.005 0.000 0.242 72 L C 1.705 178.295 176.870 -0.467 0.000 1.136 72 L CA 0.522 55.206 54.840 -0.262 0.000 0.933 72 L CB 0.554 42.419 42.059 -0.324 0.000 1.241 72 L HN 1.091 nan 8.230 nan 0.000 0.522 73 G N 1.848 110.300 108.800 -0.579 0.000 2.303 73 G HA2 -0.285 3.678 3.960 0.005 0.000 0.260 73 G HA3 -0.285 3.678 3.960 0.005 0.000 0.260 73 G C 0.195 174.651 174.900 -0.741 0.000 1.106 73 G CA -0.115 44.259 45.100 -1.209 0.000 0.900 73 G HN 0.360 nan 8.290 nan 0.000 0.495 74 R N 0.403 120.721 120.500 -0.303 0.000 2.538 74 R HA 0.338 4.681 4.340 0.005 0.000 0.282 74 R C -0.982 175.306 176.300 -0.019 0.000 1.009 74 R CA 0.351 56.385 56.100 -0.109 0.000 1.063 74 R CB 0.429 30.702 30.300 -0.045 0.000 0.945 74 R HN 0.162 nan 8.270 nan 0.000 0.414 75 D N 5.059 125.501 120.400 0.070 0.000 2.323 75 D HA 0.066 4.709 4.640 0.005 0.000 0.242 75 D C 0.379 176.795 176.300 0.192 0.000 1.347 75 D CA -0.481 53.610 54.000 0.152 0.000 0.988 75 D CB 1.094 42.024 40.800 0.216 0.000 1.314 75 D HN 0.532 nan 8.370 nan 0.000 0.564 76 I N 3.594 124.244 120.570 0.133 0.000 2.493 76 I HA -0.081 4.092 4.170 0.005 0.000 0.254 76 I C 2.071 178.265 176.117 0.128 0.000 1.160 76 I CA 1.279 62.649 61.300 0.116 0.000 1.445 76 I CB 0.159 38.203 38.000 0.073 0.000 1.086 76 I HN 0.281 nan 8.210 nan 0.000 0.433 77 R N -1.087 119.497 120.500 0.140 0.000 2.119 77 R HA -0.097 4.246 4.340 0.005 0.000 0.222 77 R C 2.188 178.587 176.300 0.164 0.000 1.088 77 R CA 1.386 57.559 56.100 0.122 0.000 0.984 77 R CB -0.437 29.921 30.300 0.098 0.000 0.884 77 R HN 0.378 nan 8.270 nan 0.000 0.447 78 F N 0.981 120.986 119.950 0.091 0.000 2.186 78 F HA -0.104 4.426 4.527 0.006 0.000 0.299 78 F C 1.936 177.830 175.800 0.156 0.000 1.090 78 F CA 1.389 59.469 58.000 0.134 0.000 1.307 78 F CB 0.064 39.158 39.000 0.156 0.000 1.019 78 F HN -0.119 nan 8.300 nan 0.000 0.489 79 M N -0.020 119.702 119.600 0.203 0.000 2.200 79 M HA -0.146 4.337 4.480 0.005 0.000 0.265 79 M C 2.003 178.317 176.300 0.023 0.000 1.066 79 M CA 1.559 56.918 55.300 0.098 0.000 1.127 79 M CB -0.435 32.258 32.600 0.156 0.000 1.379 79 M HN 0.125 nan 8.290 nan 0.000 0.420 80 E N 0.401 120.624 120.200 0.039 0.000 2.077 80 E HA -0.177 4.176 4.350 0.005 0.000 0.193 80 E C 1.997 178.606 176.600 0.015 0.000 0.989 80 E CA 0.992 57.407 56.400 0.025 0.000 0.800 80 E CB -0.031 29.687 29.700 0.030 0.000 0.746 80 E HN 0.423 nan 8.360 nan 0.000 0.452 81 K N 0.473 120.877 120.400 0.007 0.000 2.057 81 K HA -0.123 4.200 4.320 0.005 0.000 0.207 81 K C 2.192 178.903 176.600 0.185 0.000 1.049 81 K CA 1.023 57.343 56.287 0.055 0.000 0.931 81 K CB -0.095 32.385 32.500 -0.034 0.000 0.714 81 K HN 0.029 nan 8.250 nan 0.000 0.440 82 V N 0.980 120.898 119.914 0.006 0.000 2.427 82 V HA -0.190 3.932 4.120 0.005 0.000 0.248 82 V C 2.320 178.374 176.094 -0.066 0.000 1.051 82 V CA 1.272 63.490 62.300 -0.136 0.000 1.048 82 V CB -0.196 31.457 31.823 -0.283 0.000 0.666 82 V HN 0.053 nan 8.190 nan 0.000 0.456 83 V N -0.274 119.625 119.914 -0.025 0.000 2.295 83 V HA -0.253 3.870 4.120 0.005 0.000 0.246 83 V C 2.451 178.547 176.094 0.003 0.000 1.049 83 V CA 1.936 64.231 62.300 -0.008 0.000 1.024 83 V CB -0.656 31.170 31.823 0.004 0.000 0.648 83 V HN 0.501 nan 8.190 nan 0.000 0.447 84 K N 0.049 120.461 120.400 0.020 0.000 2.211 84 K HA -0.117 4.206 4.320 0.005 0.000 0.204 84 K C 1.982 178.603 176.600 0.036 0.000 1.047 84 K CA 1.481 57.785 56.287 0.027 0.000 0.935 84 K CB -0.258 32.260 32.500 0.031 0.000 0.728 84 K HN 0.499 nan 8.250 nan 0.000 0.452 85 A N 0.563 123.415 122.820 0.054 0.000 2.238 85 A HA -0.021 4.302 4.320 0.005 0.000 0.210 85 A C 1.816 179.393 177.584 -0.011 0.000 1.179 85 A CA 1.187 53.257 52.037 0.054 0.000 0.827 85 A CB -0.039 19.049 19.000 0.146 0.000 0.856 85 A HN 0.411 nan 8.150 nan 0.000 0.488 86 T N -6.602 107.936 114.554 -0.027 0.000 3.115 86 T HA 0.431 4.784 4.350 0.005 0.000 0.256 86 T C 1.456 176.143 174.700 -0.022 0.000 0.970 86 T CA 1.130 63.207 62.100 -0.038 0.000 1.010 86 T CB 0.127 68.959 68.868 -0.059 0.000 1.151 86 T HN 1.568 nan 8.240 nan 0.000 0.479 87 G N 1.506 110.298 108.800 -0.014 0.000 2.157 87 G HA2 -0.168 3.795 3.960 0.005 0.000 0.239 87 G HA3 -0.168 3.795 3.960 0.005 0.000 0.239 87 G C -0.033 174.864 174.900 -0.005 0.000 0.982 87 G CA -0.029 45.066 45.100 -0.008 0.000 0.650 87 G HN 0.784 nan 8.290 nan 0.000 0.527 88 I N 1.202 121.769 120.570 -0.004 0.000 2.836 88 I HA 0.365 4.538 4.170 0.005 0.000 0.285 88 I C 0.142 176.264 176.117 0.008 0.000 1.174 88 I CA -0.934 60.370 61.300 0.006 0.000 1.405 88 I CB 0.408 38.414 38.000 0.011 0.000 1.385 88 I HN 0.128 nan 8.210 nan 0.000 0.594 89 N N 6.899 125.605 118.700 0.011 0.000 2.405 89 N HA 0.270 5.013 4.740 0.005 0.000 0.260 89 N C -1.080 174.436 175.510 0.010 0.000 1.152 89 N CA -0.168 52.884 53.050 0.003 0.000 0.948 89 N CB 0.505 38.987 38.487 -0.007 0.000 1.111 89 N HN 0.424 nan 8.380 nan 0.000 0.485 90 L N 3.581 124.813 121.223 0.014 0.000 2.325 90 L HA 0.447 4.790 4.340 0.005 0.000 0.281 90 L C -1.050 175.845 176.870 0.042 0.000 1.004 90 L CA -0.771 54.090 54.840 0.035 0.000 0.823 90 L CB 1.607 43.692 42.059 0.045 0.000 1.236 90 L HN 0.184 nan 8.230 nan 0.000 0.415 91 V N 5.422 125.377 119.914 0.069 0.000 2.364 91 V HA 0.718 4.841 4.120 0.005 0.000 0.272 91 V C 0.647 176.882 176.094 0.235 0.000 1.036 91 V CA -0.339 62.038 62.300 0.128 0.000 0.880 91 V CB 0.756 32.655 31.823 0.127 0.000 0.991 91 V HN 0.921 nan 8.190 nan 0.000 0.460 92 A N 4.162 127.053 122.820 0.119 0.000 2.279 92 A HA 0.903 5.226 4.320 0.005 0.000 0.303 92 A C 0.510 177.933 177.584 -0.268 0.000 1.108 92 A CA 0.164 52.214 52.037 0.021 0.000 0.830 92 A CB 1.081 20.078 19.000 -0.005 0.000 1.106 92 A HN 1.008 nan 8.150 nan 0.000 0.493 93 G N -1.096 107.352 108.800 -0.588 0.000 2.714 93 G HA2 0.595 4.558 3.960 0.005 0.000 0.292 93 G HA3 0.595 4.558 3.960 0.005 0.000 0.292 93 G C -0.499 174.068 174.900 -0.554 0.000 1.308 93 G CA 0.072 44.439 45.100 -1.222 0.000 0.964 93 G HN 0.902 nan 8.290 nan 0.000 0.484 94 T N -2.113 112.139 114.554 -0.504 0.000 2.927 94 T HA 0.840 5.193 4.350 0.005 0.000 0.286 94 T C 0.241 174.692 174.700 -0.414 0.000 1.040 94 T CA 0.793 62.722 62.100 -0.285 0.000 1.010 94 T CB 1.365 70.159 68.868 -0.123 0.000 1.177 94 T HN 2.203 nan 8.240 nan 0.000 0.546 95 G N 0.533 109.056 108.800 -0.462 0.000 2.359 95 G HA2 0.267 4.230 3.960 0.005 0.000 0.303 95 G HA3 0.267 4.230 3.960 0.005 0.000 0.303 95 G C -1.949 172.887 174.900 -0.106 0.000 1.293 95 G CA -0.615 44.073 45.100 -0.688 0.000 0.964 95 G HN 0.850 nan 8.290 nan 0.000 0.531 96 I N 0.099 120.668 120.570 -0.002 0.000 2.533 96 I HA 0.398 4.571 4.170 0.005 0.000 0.290 96 I C -1.278 174.921 176.117 0.137 0.000 1.056 96 I CA -0.748 60.627 61.300 0.127 0.000 1.057 96 I CB 2.416 40.494 38.000 0.130 0.000 1.240 96 I HN 0.587 nan 8.210 nan 0.000 0.423 97 Y N 8.482 128.801 120.300 0.031 0.000 2.593 97 Y HA 0.678 5.232 4.550 0.006 0.000 0.331 97 Y C -0.572 175.340 175.900 0.021 0.000 0.986 97 Y CA -0.707 57.422 58.100 0.049 0.000 1.262 97 Y CB 0.590 39.086 38.460 0.060 0.000 1.098 97 Y HN 0.405 nan 8.280 nan 0.000 0.506 98 I N 1.260 121.752 120.570 -0.130 0.000 2.969 98 I HA 0.417 4.589 4.170 0.005 0.000 0.307 98 I C -1.211 174.930 176.117 0.040 0.000 1.149 98 I CA -0.974 60.276 61.300 -0.084 0.000 1.008 98 I CB 1.990 39.961 38.000 -0.048 0.000 1.232 98 I HN 0.268 nan 8.210 nan 0.000 0.435 99 Y N 2.209 122.392 120.300 -0.195 0.000 2.558 99 Y HA 0.435 4.986 4.550 0.003 0.000 0.273 99 Y C 1.241 177.084 175.900 -0.094 0.000 1.100 99 Y CA 0.223 58.230 58.100 -0.155 0.000 1.276 99 Y CB 0.239 38.624 38.460 -0.124 0.000 1.196 99 Y HN 0.529 nan 8.280 nan 0.000 0.527 100 I N -1.654 118.962 120.570 0.077 0.000 3.882 100 I HA 0.162 4.335 4.170 0.005 0.000 0.252 100 I C -0.591 175.520 176.117 -0.010 0.000 1.087 100 I CA -0.027 61.287 61.300 0.024 0.000 1.764 100 I CB 0.314 38.328 38.000 0.022 0.000 1.620 100 I HN -0.301 nan 8.210 nan 0.000 0.437 101 D N 0.923 121.303 120.400 -0.034 0.000 2.340 101 D HA 0.570 5.213 4.640 0.005 0.000 0.240 101 D C -0.678 175.574 176.300 -0.079 0.000 1.001 101 D CA -0.376 53.590 54.000 -0.056 0.000 0.888 101 D CB 2.196 42.953 40.800 -0.072 0.000 1.310 101 D HN -0.067 nan 8.370 nan 0.000 0.474 102 L N 1.824 123.002 121.223 -0.075 0.000 2.453 102 L HA 0.322 4.665 4.340 0.005 0.000 0.261 102 L C -1.819 175.050 176.870 -0.002 0.000 1.179 102 L CA -1.408 53.394 54.840 -0.064 0.000 0.813 102 L CB 0.140 42.124 42.059 -0.125 0.000 1.110 102 L HN 0.196 nan 8.230 nan 0.000 0.466 103 P HA -0.017 nan 4.420 nan 0.000 0.268 103 P C 0.251 177.647 177.300 0.160 0.000 1.208 103 P CA -0.038 63.115 63.100 0.088 0.000 0.777 103 P CB 0.307 32.168 31.700 0.268 0.000 0.875 104 F N -0.111 119.955 119.950 0.193 0.000 2.192 104 F HA -0.199 4.329 4.527 0.003 0.000 0.301 104 F C 2.363 178.227 175.800 0.107 0.000 1.079 104 F CA 1.372 59.451 58.000 0.132 0.000 1.303 104 F CB -1.475 37.572 39.000 0.079 0.000 1.024 104 F HN 0.403 nan 8.300 nan 0.000 0.494 105 Y N 0.102 120.464 120.300 0.105 0.000 2.096 105 Y HA -0.358 4.195 4.550 0.004 0.000 0.278 105 Y C 1.870 177.652 175.900 -0.197 0.000 1.192 105 Y CA 1.777 59.787 58.100 -0.150 0.000 1.143 105 Y CB -0.953 37.255 38.460 -0.420 0.000 0.963 105 Y HN 0.032 nan 8.280 nan 0.000 0.505 106 F N 0.355 120.410 119.950 0.177 0.000 2.802 106 F HA 0.055 4.585 4.527 0.004 0.000 0.300 106 F C 0.652 176.449 175.800 -0.005 0.000 1.168 106 F CA -0.061 57.981 58.000 0.071 0.000 1.433 106 F CB -0.399 38.681 39.000 0.133 0.000 1.115 106 F HN -0.115 nan 8.300 nan 0.000 0.582 107 L N 1.675 122.979 121.223 0.136 0.000 2.584 107 L HA -0.101 4.242 4.340 0.005 0.000 0.272 107 L C 0.731 177.614 176.870 0.021 0.000 1.195 107 L CA 0.212 55.108 54.840 0.093 0.000 0.920 107 L CB -0.173 41.954 42.059 0.113 0.000 1.173 107 L HN 0.306 nan 8.230 nan 0.000 0.489 108 N N 3.267 121.986 118.700 0.033 0.000 2.714 108 N HA -0.190 4.553 4.740 0.005 0.000 0.253 108 N C -0.526 174.975 175.510 -0.015 0.000 1.024 108 N CA 0.932 53.986 53.050 0.007 0.000 0.726 108 N CB -0.347 38.135 38.487 -0.008 0.000 0.908 108 N HN 0.578 nan 8.380 nan 0.000 0.542 109 R N 0.043 120.555 120.500 0.021 0.000 2.621 109 R HA 0.354 4.697 4.340 0.005 0.000 0.292 109 R C 0.343 176.679 176.300 0.061 0.000 0.969 109 R CA -0.621 55.491 56.100 0.021 0.000 0.887 109 R CB 1.610 31.918 30.300 0.014 0.000 1.180 109 R HN 0.248 nan 8.270 nan 0.000 0.450 110 S N 1.559 117.281 115.700 0.036 0.000 2.614 110 S HA 0.182 4.655 4.470 0.005 0.000 0.265 110 S C 1.520 176.141 174.600 0.035 0.000 1.303 110 S CA -0.635 57.583 58.200 0.030 0.000 1.000 110 S CB 0.618 63.827 63.200 0.015 0.000 0.935 110 S HN 0.595 nan 8.310 nan 0.000 0.551 111 I N 0.568 121.150 120.570 0.021 0.000 2.264 111 I HA -0.180 3.992 4.170 0.005 0.000 0.248 111 I C 2.042 178.155 176.117 -0.007 0.000 1.111 111 I CA 1.400 62.705 61.300 0.008 0.000 1.382 111 I CB -0.413 37.596 38.000 0.014 0.000 1.060 111 I HN 0.672 nan 8.210 nan 0.000 0.418 112 D N 0.692 121.093 120.400 0.002 0.000 2.144 112 D HA -0.162 4.481 4.640 0.005 0.000 0.200 112 D C 2.067 178.359 176.300 -0.013 0.000 0.978 112 D CA 1.120 55.118 54.000 -0.003 0.000 0.833 112 D CB -0.058 40.745 40.800 0.006 0.000 0.961 112 D HN 0.463 nan 8.370 nan 0.000 0.470 113 E N 0.252 120.454 120.200 0.003 0.000 2.110 113 E HA -0.119 4.234 4.350 0.005 0.000 0.193 113 E C 2.340 178.940 176.600 0.000 0.000 0.988 113 E CA 0.500 56.911 56.400 0.019 0.000 0.804 113 E CB 0.056 29.785 29.700 0.049 0.000 0.745 113 E HN 0.348 nan 8.360 nan 0.000 0.458 114 I N 1.041 121.593 120.570 -0.029 0.000 2.252 114 I HA -0.205 3.968 4.170 0.005 0.000 0.245 114 I C 2.553 178.304 176.117 -0.610 0.000 1.102 114 I CA 0.856 62.032 61.300 -0.207 0.000 1.385 114 I CB -0.271 37.619 38.000 -0.183 0.000 1.064 114 I HN 0.038 nan 8.210 nan 0.000 0.414 115 A N 0.419 123.034 122.820 -0.341 0.000 1.930 115 A HA -0.208 4.115 4.320 0.005 0.000 0.217 115 A C 1.933 179.434 177.584 -0.138 0.000 1.175 115 A CA 1.770 53.665 52.037 -0.236 0.000 0.627 115 A CB -0.508 18.476 19.000 -0.028 0.000 0.815 115 A HN 0.322 nan 8.150 nan 0.000 0.443 116 D N 0.124 120.468 120.400 -0.094 0.000 2.178 116 D HA -0.104 4.539 4.640 0.005 0.000 0.201 116 D C 1.882 178.186 176.300 0.007 0.000 0.980 116 D CA 0.885 54.878 54.000 -0.013 0.000 0.842 116 D CB -0.232 40.568 40.800 0.000 0.000 0.948 116 D HN 0.487 nan 8.370 nan 0.000 0.472 117 L N -0.230 120.935 121.223 -0.097 0.000 2.056 117 L HA -0.144 4.199 4.340 0.005 0.000 0.207 117 L C 2.291 179.257 176.870 0.162 0.000 1.078 117 L CA 0.714 55.534 54.840 -0.034 0.000 0.749 117 L CB -0.361 41.634 42.059 -0.108 0.000 0.901 117 L HN -0.034 nan 8.230 nan 0.000 0.433 118 F N 0.066 120.072 119.950 0.093 0.000 2.128 118 F HA -0.110 4.420 4.527 0.004 0.000 0.295 118 F C 2.414 178.253 175.800 0.064 0.000 1.100 118 F CA 0.601 58.641 58.000 0.065 0.000 1.260 118 F CB -1.038 37.989 39.000 0.045 0.000 1.009 118 F HN -0.080 nan 8.300 nan 0.000 0.476 119 I N -0.415 120.301 120.570 0.244 0.000 2.264 119 I HA -0.347 3.826 4.170 0.005 0.000 0.248 119 I C 2.542 178.736 176.117 0.129 0.000 1.111 119 I CA 1.686 63.075 61.300 0.149 0.000 1.382 119 I CB -0.575 37.489 38.000 0.106 0.000 1.060 119 I HN 0.191 nan 8.210 nan 0.000 0.418 120 H N 1.203 120.314 119.070 0.069 0.000 2.290 120 H HA -0.223 4.336 4.556 0.005 0.000 0.298 120 H C 1.831 177.190 175.328 0.051 0.000 1.087 120 H CA 2.244 58.322 56.048 0.050 0.000 1.291 120 H CB -0.023 29.764 29.762 0.042 0.000 1.369 120 H HN 0.212 nan 8.280 nan 0.000 0.492 121 D N -0.076 120.420 120.400 0.160 0.000 2.144 121 D HA -0.119 4.524 4.640 0.005 0.000 0.199 121 D C 2.314 178.606 176.300 -0.013 0.000 0.984 121 D CA 1.373 55.417 54.000 0.074 0.000 0.834 121 D CB -0.093 40.782 40.800 0.126 0.000 0.955 121 D HN 0.514 nan 8.370 nan 0.000 0.465 122 I N 0.482 121.059 120.570 0.013 0.000 2.193 122 I HA -0.181 3.992 4.170 0.005 0.000 0.240 122 I C 2.300 178.402 176.117 -0.025 0.000 1.084 122 I CA 1.028 62.327 61.300 -0.002 0.000 1.365 122 I CB 0.001 38.018 38.000 0.028 0.000 1.064 122 I HN -0.131 nan 8.210 nan 0.000 0.410 123 K N 0.102 120.480 120.400 -0.037 0.000 2.067 123 K HA -0.036 4.287 4.320 0.005 0.000 0.203 123 K C 2.058 178.601 176.600 -0.095 0.000 1.048 123 K CA 0.869 57.127 56.287 -0.047 0.000 0.954 123 K CB 0.099 32.584 32.500 -0.025 0.000 0.737 123 K HN 0.187 nan 8.250 nan 0.000 0.444 124 E N -0.279 119.801 120.200 -0.200 0.000 2.079 124 E HA 0.120 4.473 4.350 0.005 0.000 0.191 124 E C 0.982 177.448 176.600 -0.223 0.000 0.961 124 E CA 0.674 56.920 56.400 -0.256 0.000 0.823 124 E CB 0.492 29.920 29.700 -0.454 0.000 0.789 124 E HN 0.304 nan 8.360 nan 0.000 0.459 125 G N 0.391 109.026 108.800 -0.276 0.000 2.361 125 G HA2 0.212 4.175 3.960 0.005 0.000 0.305 125 G HA3 0.212 4.175 3.960 0.005 0.000 0.305 125 G C -1.495 173.376 174.900 -0.050 0.000 1.367 125 G CA -0.919 44.108 45.100 -0.122 0.000 0.951 125 G HN 0.008 nan 8.290 nan 0.000 0.615 126 I N 1.037 121.618 120.570 0.017 0.000 2.339 126 I HA 0.370 4.543 4.170 0.005 0.000 0.290 126 I C 0.644 176.809 176.117 0.080 0.000 0.994 126 I CA -0.214 61.126 61.300 0.066 0.000 1.191 126 I CB 1.522 39.544 38.000 0.037 0.000 1.343 126 I HN 0.763 nan 8.210 nan 0.000 0.458 127 Q N 4.428 124.292 119.800 0.107 0.000 2.463 127 Q HA -0.224 4.119 4.340 0.005 0.000 0.299 127 Q C 0.982 177.026 176.000 0.074 0.000 1.353 127 Q CA 0.659 56.510 55.803 0.080 0.000 0.828 127 Q CB -1.446 27.331 28.738 0.063 0.000 1.157 127 Q HN 1.233 nan 8.270 nan 0.000 0.436 128 G N -1.554 107.305 108.800 0.098 0.000 2.155 128 G HA2 -0.349 3.614 3.960 0.005 0.000 0.257 128 G HA3 -0.349 3.614 3.960 0.005 0.000 0.257 128 G C 0.278 175.209 174.900 0.051 0.000 0.983 128 G CA 0.654 45.800 45.100 0.076 0.000 0.676 128 G HN 0.422 nan 8.290 nan 0.000 0.528 129 T N -0.680 113.901 114.554 0.046 0.000 2.893 129 T HA 0.616 4.969 4.350 0.005 0.000 0.279 129 T C 1.531 176.239 174.700 0.012 0.000 0.991 129 T CA -0.371 61.746 62.100 0.028 0.000 0.950 129 T CB 1.354 70.240 68.868 0.030 0.000 1.223 129 T HN 0.076 nan 8.240 nan 0.000 0.585 130 L N 0.373 121.599 121.223 0.006 0.000 2.640 130 L HA 0.270 4.613 4.340 0.005 0.000 0.230 130 L C 0.081 176.947 176.870 -0.008 0.000 1.123 130 L CA -0.050 54.786 54.840 -0.006 0.000 0.900 130 L CB -0.194 41.863 42.059 -0.004 0.000 1.146 130 L HN 0.513 nan 8.230 nan 0.000 0.484 131 N N 0.757 119.457 118.700 0.000 0.000 2.497 131 N HA 0.184 4.927 4.740 0.005 0.000 0.271 131 N C -0.446 175.058 175.510 -0.010 0.000 1.142 131 N CA -0.052 52.998 53.050 0.000 0.000 0.965 131 N CB 0.816 39.310 38.487 0.012 0.000 1.077 131 N HN -0.037 nan 8.380 nan 0.000 0.462 132 K N 1.104 121.495 120.400 -0.015 0.000 2.139 132 K HA 0.634 4.957 4.320 0.005 0.000 0.243 132 K C -0.497 176.084 176.600 -0.031 0.000 0.983 132 K CA -0.748 55.524 56.287 -0.025 0.000 0.890 132 K CB 1.244 33.731 32.500 -0.022 0.000 1.090 132 K HN 0.563 nan 8.250 nan 0.000 0.445 133 A N 0.258 123.049 122.820 -0.049 0.000 2.331 133 A HA 0.461 4.784 4.320 0.005 0.000 0.283 133 A C 0.906 178.458 177.584 -0.052 0.000 1.142 133 A CA -0.004 51.969 52.037 -0.106 0.000 0.812 133 A CB 0.336 19.252 19.000 -0.140 0.000 1.074 133 A HN 0.826 nan 8.150 nan 0.000 0.497 134 G N 0.660 109.442 108.800 -0.029 0.000 3.020 134 G HA2 0.451 4.413 3.960 0.005 0.000 0.217 134 G HA3 0.451 4.413 3.960 0.005 0.000 0.217 134 G C 0.022 175.152 174.900 0.384 0.000 1.144 134 G CA 0.638 45.865 45.100 0.212 0.000 0.760 134 G HN 1.076 nan 8.290 nan 0.000 0.548 135 F N -2.439 117.559 119.950 0.081 0.000 2.858 135 F HA 0.739 5.269 4.527 0.004 0.000 0.319 135 F C -1.089 174.684 175.800 -0.046 0.000 1.166 135 F CA -1.661 56.342 58.000 0.004 0.000 0.899 135 F CB 0.872 39.890 39.000 0.030 0.000 1.332 135 F HN -0.099 nan 8.300 nan 0.000 0.461 139 A N 1.527 124.368 122.820 0.035 0.000 2.572 139 A HA 1.082 5.405 4.320 0.005 0.000 0.295 139 A C -1.073 176.476 177.584 -0.058 0.000 1.072 139 A CA -0.148 51.871 52.037 -0.030 0.000 0.691 139 A CB 1.669 20.419 19.000 -0.416 0.000 1.291 139 A HN 2.333 nan 8.150 nan 0.000 0.404 140 A N 0.851 123.647 122.820 -0.041 0.000 2.589 140 A HA 0.799 5.122 4.320 0.005 0.000 0.296 140 A C -1.040 176.434 177.584 -0.183 0.000 1.062 140 A CA -0.219 51.751 52.037 -0.111 0.000 0.686 140 A CB 1.578 20.548 19.000 -0.049 0.000 1.282 140 A HN 0.851 nan 8.150 nan 0.000 0.404 141 D N -0.974 119.203 120.400 -0.372 0.000 3.603 141 D HA 0.179 4.822 4.640 0.005 0.000 0.280 141 D C 0.633 176.793 176.300 -0.233 0.000 1.435 141 D CA -0.286 53.462 54.000 -0.420 0.000 1.005 141 D CB 0.784 40.933 40.800 -1.084 0.000 1.321 141 D HN 0.478 nan 8.370 nan 0.000 0.639 142 E N 0.378 120.465 120.200 -0.188 0.000 2.097 142 E HA -0.134 4.219 4.350 0.005 0.000 0.196 142 E C -0.993 175.574 176.600 -0.056 0.000 1.000 142 E CA 1.470 57.826 56.400 -0.073 0.000 0.804 142 E CB -1.176 28.514 29.700 -0.016 0.000 0.740 142 E HN 0.172 nan 8.360 nan 0.000 0.454 143 P HA 0.011 nan 4.420 nan 0.000 0.225 143 P C 0.567 177.846 177.300 -0.034 0.000 1.148 143 P CA 1.375 64.459 63.100 -0.027 0.000 0.779 143 P CB -0.127 31.571 31.700 -0.003 0.000 0.780 144 G N -0.221 108.546 108.800 -0.055 0.000 2.615 144 G HA2 -0.192 3.771 3.960 0.005 0.000 0.218 144 G HA3 -0.192 3.771 3.960 0.005 0.000 0.218 144 G C -0.699 174.179 174.900 -0.037 0.000 1.339 144 G CA -0.654 44.420 45.100 -0.043 0.000 0.884 144 G HN 0.046 nan 8.290 nan 0.000 0.559 145 I N 2.965 123.521 120.570 -0.023 0.000 2.243 145 I HA 0.254 4.427 4.170 0.005 0.000 0.297 145 I C 1.787 177.898 176.117 -0.010 0.000 1.161 145 I CA 0.596 61.887 61.300 -0.015 0.000 1.298 145 I CB -1.155 36.841 38.000 -0.007 0.000 1.475 145 I HN 0.811 nan 8.210 nan 0.000 0.561 146 T N 1.658 116.205 114.554 -0.012 0.000 2.766 146 T HA 0.181 4.534 4.350 0.005 0.000 0.295 146 T C 1.403 176.100 174.700 -0.005 0.000 1.024 146 T CA -0.501 61.595 62.100 -0.007 0.000 1.018 146 T CB 1.652 70.516 68.868 -0.006 0.000 1.002 146 T HN 0.350 nan 8.240 nan 0.000 0.532 147 K N 0.420 120.819 120.400 -0.002 0.000 2.044 147 K HA -0.167 4.156 4.320 0.005 0.000 0.210 147 K C 1.712 178.309 176.600 -0.005 0.000 1.049 147 K CA 2.071 58.358 56.287 0.000 0.000 0.927 147 K CB -0.537 31.966 32.500 0.005 0.000 0.713 147 K HN 0.651 nan 8.250 nan 0.000 0.443 148 D N -0.073 120.320 120.400 -0.012 0.000 2.162 148 D HA -0.076 4.567 4.640 0.005 0.000 0.203 148 D C 1.982 178.261 176.300 -0.036 0.000 0.967 148 D CA 0.423 54.406 54.000 -0.030 0.000 0.840 148 D CB -0.109 40.667 40.800 -0.041 0.000 0.972 148 D HN -0.111 nan 8.370 nan 0.000 0.482 149 V N 1.042 120.941 119.914 -0.025 0.000 2.332 149 V HA -0.246 3.877 4.120 0.005 0.000 0.248 149 V C 2.406 178.496 176.094 -0.006 0.000 1.055 149 V CA 1.872 64.160 62.300 -0.020 0.000 1.038 149 V CB -0.354 31.457 31.823 -0.020 0.000 0.651 149 V HN 0.261 nan 8.190 nan 0.000 0.450 150 E N -0.040 120.158 120.200 -0.003 0.000 2.072 150 E HA -0.230 4.123 4.350 0.005 0.000 0.191 150 E C 2.293 178.902 176.600 0.014 0.000 0.985 150 E CA 1.121 57.525 56.400 0.007 0.000 0.801 150 E CB -0.032 29.672 29.700 0.006 0.000 0.750 150 E HN 0.571 nan 8.360 nan 0.000 0.452 151 K N 0.065 120.467 120.400 0.004 0.000 2.074 151 K HA -0.151 4.172 4.320 0.005 0.000 0.209 151 K C 2.122 178.733 176.600 0.019 0.000 1.048 151 K CA 1.552 57.841 56.287 0.004 0.000 0.926 151 K CB -0.040 32.452 32.500 -0.014 0.000 0.713 151 K HN 0.081 nan 8.250 nan 0.000 0.444 152 V N 1.487 121.412 119.914 0.018 0.000 2.548 152 V HA -0.201 3.922 4.120 0.005 0.000 0.249 152 V C 2.109 178.280 176.094 0.128 0.000 1.055 152 V CA 1.411 63.762 62.300 0.084 0.000 1.065 152 V CB -0.401 31.453 31.823 0.052 0.000 0.681 152 V HN 0.254 nan 8.190 nan 0.000 0.462 153 I N -0.166 120.447 120.570 0.072 0.000 2.163 153 I HA -0.218 3.955 4.170 0.005 0.000 0.240 153 I C 2.746 178.910 176.117 0.078 0.000 1.081 153 I CA 1.614 62.954 61.300 0.067 0.000 1.353 153 I CB -0.441 37.583 38.000 0.040 0.000 1.054 153 I HN 0.179 nan 8.210 nan 0.000 0.407 154 R N 0.804 121.342 120.500 0.064 0.000 2.120 154 R HA -0.094 4.249 4.340 0.005 0.000 0.234 154 R C 2.358 178.707 176.300 0.081 0.000 1.123 154 R CA 1.305 57.440 56.100 0.059 0.000 0.975 154 R CB -0.438 29.885 30.300 0.039 0.000 0.866 154 R HN 0.379 nan 8.270 nan 0.000 0.446 155 A N 1.268 124.155 122.820 0.111 0.000 1.968 155 A HA -0.007 4.316 4.320 0.005 0.000 0.217 155 A C 2.341 180.092 177.584 0.279 0.000 1.169 155 A CA 1.369 53.493 52.037 0.145 0.000 0.638 155 A CB -0.366 18.691 19.000 0.095 0.000 0.812 155 A HN 0.358 nan 8.150 nan 0.000 0.446 156 A N -0.060 122.931 122.820 0.284 0.000 1.930 156 A HA 0.222 4.545 4.320 0.005 0.000 0.217 156 A C 2.453 180.114 177.584 0.129 0.000 1.175 156 A CA 1.782 53.944 52.037 0.207 0.000 0.627 156 A CB -0.867 18.188 19.000 0.092 0.000 0.815 156 A HN 0.950 nan 8.150 nan 0.000 0.443 157 A N 0.177 123.057 122.820 0.100 0.000 1.902 157 A HA -0.100 4.223 4.320 0.005 0.000 0.217 157 A C 2.083 179.708 177.584 0.067 0.000 1.181 157 A CA 1.568 53.645 52.037 0.067 0.000 0.623 157 A CB -0.621 18.411 19.000 0.052 0.000 0.818 157 A HN 0.494 nan 8.150 nan 0.000 0.443 158 I N -0.232 120.387 120.570 0.081 0.000 2.286 158 I HA -0.261 3.912 4.170 0.005 0.000 0.248 158 I C 2.912 179.079 176.117 0.083 0.000 1.115 158 I CA 0.968 62.310 61.300 0.070 0.000 1.392 158 I CB -0.293 37.744 38.000 0.062 0.000 1.065 158 I HN 0.353 nan 8.210 nan 0.000 0.418 159 A N 1.010 123.907 122.820 0.128 0.000 1.902 159 A HA -0.265 4.058 4.320 0.005 0.000 0.217 159 A C 2.063 179.696 177.584 0.080 0.000 1.181 159 A CA 2.349 54.468 52.037 0.137 0.000 0.623 159 A CB -0.886 18.255 19.000 0.234 0.000 0.818 159 A HN 0.528 nan 8.150 nan 0.000 0.443 160 N N -0.383 118.353 118.700 0.060 0.000 2.106 160 N HA -0.144 4.599 4.740 0.005 0.000 0.188 160 N C 1.649 177.170 175.510 0.019 0.000 1.029 160 N CA 1.842 54.906 53.050 0.024 0.000 0.848 160 N CB -0.258 38.234 38.487 0.008 0.000 1.007 160 N HN 0.463 nan 8.380 nan 0.000 0.423 161 K N -0.313 120.103 120.400 0.027 0.000 2.063 161 K HA -0.206 4.117 4.320 0.005 0.000 0.208 161 K C 1.817 178.431 176.600 0.023 0.000 1.048 161 K CA 1.548 57.848 56.287 0.022 0.000 0.928 161 K CB -0.135 32.380 32.500 0.025 0.000 0.713 161 K HN 0.283 nan 8.250 nan 0.000 0.442 162 E N 0.344 120.563 120.200 0.032 0.000 2.076 162 E HA -0.110 4.243 4.350 0.005 0.000 0.190 162 E C 1.677 178.294 176.600 0.028 0.000 0.979 162 E CA 1.916 58.334 56.400 0.031 0.000 0.807 162 E CB 0.027 29.752 29.700 0.041 0.000 0.761 162 E HN 0.329 nan 8.360 nan 0.000 0.454 163 T N -2.992 111.580 114.554 0.030 0.000 2.985 163 T HA 0.216 4.569 4.350 0.005 0.000 0.254 163 T C 0.382 175.092 174.700 0.017 0.000 1.021 163 T CA 0.051 62.166 62.100 0.026 0.000 0.957 163 T CB 0.199 69.088 68.868 0.035 0.000 1.047 163 T HN 0.027 nan 8.240 nan 0.000 0.511 164 K N 0.845 121.249 120.400 0.006 0.000 3.341 164 K HA -0.125 4.198 4.320 0.005 0.000 0.305 164 K C 0.425 177.005 176.600 -0.034 0.000 1.270 164 K CA 0.879 57.158 56.287 -0.013 0.000 0.897 164 K CB -3.132 29.365 32.500 -0.004 0.000 1.264 164 K HN 0.786 nan 8.250 nan 0.000 0.468 165 V N -0.674 119.227 119.914 -0.022 0.000 2.686 165 V HA 0.484 4.607 4.120 0.005 0.000 0.295 165 V C -1.411 174.596 176.094 -0.145 0.000 1.055 165 V CA -1.424 60.854 62.300 -0.037 0.000 1.050 165 V CB 0.926 32.769 31.823 0.033 0.000 0.984 165 V HN -0.056 nan 8.190 nan 0.000 0.482 166 P HA 0.484 nan 4.420 nan 0.000 0.277 166 P C -0.752 176.401 177.300 -0.246 0.000 1.271 166 P CA -0.478 62.267 63.100 -0.593 0.000 0.795 166 P CB 1.042 31.715 31.700 -1.712 0.000 1.101 167 I N 0.390 120.890 120.570 -0.116 0.000 2.436 167 I HA 0.386 4.559 4.170 0.005 0.000 0.289 167 I C 0.213 176.457 176.117 0.213 0.000 1.010 167 I CA -0.783 60.568 61.300 0.084 0.000 1.098 167 I CB 1.489 39.524 38.000 0.057 0.000 1.266 167 I HN 0.109 nan 8.210 nan 0.000 0.434 168 I N 4.846 125.530 120.570 0.190 0.000 2.498 168 I HA 0.489 4.662 4.170 0.005 0.000 0.301 168 I C 0.316 176.493 176.117 0.101 0.000 0.984 168 I CA -0.373 60.988 61.300 0.103 0.000 1.204 168 I CB 2.137 40.110 38.000 -0.046 0.000 1.362 168 I HN 0.582 nan 8.210 nan 0.000 0.471 169 T N 0.686 115.272 114.554 0.054 0.000 2.916 169 T HA 0.453 4.806 4.350 0.005 0.000 0.292 169 T C -1.041 173.684 174.700 0.042 0.000 1.064 169 T CA -0.733 61.407 62.100 0.067 0.000 1.011 169 T CB 1.718 70.602 68.868 0.027 0.000 1.152 169 T HN 0.663 nan 8.240 nan 0.000 0.510 170 H N 0.589 119.671 119.070 0.020 0.000 2.481 170 H HA 0.672 5.231 4.556 0.004 0.000 0.333 170 H C -0.345 174.979 175.328 -0.007 0.000 1.066 170 H CA -0.166 55.896 56.048 0.024 0.000 1.209 170 H CB 1.121 31.077 29.762 0.323 0.000 1.445 170 H HN 0.961 nan 8.280 nan 0.000 0.488 171 S N 4.106 119.716 115.700 -0.149 0.000 2.627 171 S HA 0.287 4.759 4.470 0.005 0.000 0.283 171 S C -0.979 173.546 174.600 -0.126 0.000 1.127 171 S CA -1.275 56.891 58.200 -0.057 0.000 0.863 171 S CB 1.638 64.807 63.200 -0.052 0.000 1.121 171 S HN 0.739 nan 8.310 nan 0.000 0.479 172 N N 0.695 119.337 118.700 -0.097 0.000 2.419 172 N HA 0.340 5.083 4.740 0.005 0.000 0.264 172 N C 0.997 176.398 175.510 -0.182 0.000 1.031 172 N CA 0.020 52.984 53.050 -0.143 0.000 0.951 172 N CB 1.620 40.052 38.487 -0.091 0.000 1.101 172 N HN 0.825 nan 8.380 nan 0.000 0.488 173 A N 3.862 126.485 122.820 -0.329 0.000 2.225 173 A HA -0.116 4.207 4.320 0.005 0.000 0.215 173 A C 0.938 178.205 177.584 -0.528 0.000 1.164 173 A CA 1.071 52.878 52.037 -0.382 0.000 0.710 173 A CB -0.297 18.406 19.000 -0.495 0.000 0.780 173 A HN 0.782 nan 8.150 nan 0.000 0.473 174 H N -1.119 117.850 119.070 -0.168 0.000 2.827 174 H HA 0.054 4.612 4.556 0.004 0.000 0.269 174 H C 0.798 175.988 175.328 -0.231 0.000 1.031 174 H CA 0.807 56.732 56.048 -0.205 0.000 1.202 174 H CB 0.215 29.905 29.762 -0.119 0.000 1.511 174 H HN 0.745 nan 8.280 nan 0.000 0.517 175 N N 0.597 119.221 118.700 -0.127 0.000 2.170 175 N HA -0.088 4.655 4.740 0.005 0.000 0.222 175 N C 0.246 175.688 175.510 -0.114 0.000 1.218 175 N CA 0.438 53.429 53.050 -0.099 0.000 0.889 175 N CB 0.026 38.482 38.487 -0.051 0.000 1.083 175 N HN 0.309 nan 8.380 nan 0.000 0.520 176 N N -0.662 117.932 118.700 -0.177 0.000 2.952 176 N HA -0.215 4.528 4.740 0.005 0.000 0.245 176 N C 0.104 175.639 175.510 0.042 0.000 1.029 176 N CA 1.365 54.373 53.050 -0.070 0.000 0.870 176 N CB -2.629 35.827 38.487 -0.052 0.000 1.121 176 N HN 0.356 nan 8.380 nan 0.000 0.559 177 T N -3.459 111.111 114.554 0.026 0.000 2.896 177 T HA 0.192 4.545 4.350 0.005 0.000 0.263 177 T C 2.175 176.901 174.700 0.044 0.000 1.050 177 T CA 1.550 63.662 62.100 0.019 0.000 1.140 177 T CB -0.720 68.139 68.868 -0.016 0.000 0.877 177 T HN 0.385 nan 8.240 nan 0.000 0.457 178 G N 1.462 110.314 108.800 0.086 0.000 2.418 178 G HA2 -0.061 3.902 3.960 0.005 0.000 0.217 178 G HA3 -0.061 3.902 3.960 0.005 0.000 0.217 178 G C 1.487 176.404 174.900 0.028 0.000 1.158 178 G CA 0.489 45.616 45.100 0.045 0.000 0.771 178 G HN 0.461 nan 8.290 nan 0.000 0.545 179 L N 0.016 121.294 121.223 0.092 0.000 2.083 179 L HA -0.052 4.291 4.340 0.005 0.000 0.209 179 L C 2.885 179.776 176.870 0.034 0.000 1.083 179 L CA 1.294 56.166 54.840 0.052 0.000 0.752 179 L CB -0.140 42.010 42.059 0.152 0.000 0.899 179 L HN 0.212 nan 8.230 nan 0.000 0.433 180 E N -0.434 119.792 120.200 0.042 0.000 2.112 180 E HA -0.199 4.154 4.350 0.005 0.000 0.190 180 E C 2.078 178.688 176.600 0.017 0.000 0.979 180 E CA 0.824 57.238 56.400 0.024 0.000 0.814 180 E CB -0.057 29.655 29.700 0.020 0.000 0.762 180 E HN 0.618 nan 8.360 nan 0.000 0.460 181 Q N 0.597 120.406 119.800 0.016 0.000 2.084 181 Q HA -0.192 4.151 4.340 0.005 0.000 0.202 181 Q C 2.280 178.287 176.000 0.013 0.000 0.978 181 Q CA 1.462 57.274 55.803 0.015 0.000 0.844 181 Q CB -0.126 28.620 28.738 0.014 0.000 0.898 181 Q HN 0.279 nan 8.270 nan 0.000 0.426 182 Q N 0.761 120.563 119.800 0.003 0.000 2.084 182 Q HA -0.206 4.137 4.340 0.005 0.000 0.202 182 Q C 2.197 178.198 176.000 0.000 0.000 0.978 182 Q CA 1.145 56.947 55.803 -0.003 0.000 0.844 182 Q CB 0.006 28.730 28.738 -0.024 0.000 0.898 182 Q HN 0.214 nan 8.270 nan 0.000 0.426 183 R N 0.193 120.694 120.500 0.002 0.000 2.070 183 R HA -0.154 4.189 4.340 0.005 0.000 0.233 183 R C 2.286 178.590 176.300 0.008 0.000 1.137 183 R CA 1.730 57.832 56.100 0.004 0.000 0.945 183 R CB -0.370 29.934 30.300 0.007 0.000 0.845 183 R HN 0.334 nan 8.270 nan 0.000 0.430 184 I N 0.991 121.568 120.570 0.011 0.000 2.163 184 I HA -0.324 3.849 4.170 0.005 0.000 0.243 184 I C 2.340 178.467 176.117 0.017 0.000 1.085 184 I CA 1.246 62.554 61.300 0.015 0.000 1.347 184 I CB -0.253 37.757 38.000 0.017 0.000 1.044 184 I HN 0.240 nan 8.210 nan 0.000 0.408 185 L N 0.233 121.467 121.223 0.019 0.000 2.017 185 L HA -0.214 4.129 4.340 0.005 0.000 0.208 185 L C 2.863 179.743 176.870 0.016 0.000 1.073 185 L CA 2.109 56.962 54.840 0.022 0.000 0.745 185 L CB -1.043 41.032 42.059 0.026 0.000 0.894 185 L HN 0.443 nan 8.230 nan 0.000 0.432 186 T N -3.587 110.973 114.554 0.010 0.000 2.821 186 T HA -0.167 4.186 4.350 0.005 0.000 0.267 186 T C 1.610 176.314 174.700 0.005 0.000 1.046 186 T CA 1.021 63.124 62.100 0.005 0.000 1.139 186 T CB -0.310 68.557 68.868 -0.002 0.000 0.871 186 T HN 0.341 nan 8.240 nan 0.000 0.454 187 E N 0.910 121.114 120.200 0.007 0.000 2.153 187 E HA -0.107 4.246 4.350 0.005 0.000 0.194 187 E C 2.260 178.866 176.600 0.010 0.000 0.988 187 E CA 0.896 57.301 56.400 0.007 0.000 0.811 187 E CB -0.019 29.686 29.700 0.008 0.000 0.746 187 E HN 0.545 nan 8.360 nan 0.000 0.466 188 E N -0.707 119.501 120.200 0.014 0.000 2.427 188 E HA -0.034 4.319 4.350 0.005 0.000 0.196 188 E C 1.083 177.692 176.600 0.016 0.000 1.028 188 E CA 0.704 57.114 56.400 0.017 0.000 0.864 188 E CB 0.833 30.547 29.700 0.024 0.000 0.813 188 E HN 0.397 nan 8.360 nan 0.000 0.514 189 G N 0.709 109.516 108.800 0.012 0.000 2.154 189 G HA2 -0.223 3.740 3.960 0.005 0.000 0.186 189 G HA3 -0.223 3.740 3.960 0.005 0.000 0.186 189 G C 0.271 175.176 174.900 0.008 0.000 1.000 189 G CA 0.106 45.212 45.100 0.009 0.000 0.664 189 G HN 0.113 nan 8.290 nan 0.000 0.513 190 V N 1.445 121.365 119.914 0.010 0.000 2.555 190 V HA 0.388 4.511 4.120 0.005 0.000 0.286 190 V C 0.754 176.849 176.094 0.003 0.000 1.044 190 V CA -0.104 62.201 62.300 0.007 0.000 1.026 190 V CB 1.548 33.378 31.823 0.013 0.000 0.981 190 V HN 0.415 nan 8.190 nan 0.000 0.480 191 D N 6.814 127.213 120.400 -0.002 0.000 2.434 191 D HA 0.108 4.751 4.640 0.005 0.000 0.252 191 D C -1.432 174.871 176.300 0.004 0.000 1.185 191 D CA -1.425 52.573 54.000 -0.003 0.000 0.886 191 D CB 1.527 42.324 40.800 -0.005 0.000 1.148 191 D HN 0.220 nan 8.370 nan 0.000 0.483 192 P HA -0.110 nan 4.420 nan 0.000 0.217 192 P C 1.224 178.528 177.300 0.006 0.000 1.151 192 P CA 1.478 64.572 63.100 -0.010 0.000 0.849 192 P CB 0.079 31.755 31.700 -0.040 0.000 0.787 193 G N -0.872 107.929 108.800 0.001 0.000 2.625 193 G HA2 -0.168 3.795 3.960 0.005 0.000 0.214 193 G HA3 -0.168 3.795 3.960 0.005 0.000 0.214 193 G C 1.338 176.384 174.900 0.244 0.000 1.132 193 G CA 0.325 45.456 45.100 0.053 0.000 0.782 193 G HN 0.226 nan 8.290 nan 0.000 0.538 194 K N 0.077 120.550 120.400 0.122 0.000 2.397 194 K HA 0.296 4.619 4.320 0.005 0.000 0.202 194 K C -0.007 176.661 176.600 0.114 0.000 1.022 194 K CA -0.068 56.218 56.287 -0.002 0.000 1.141 194 K CB 0.501 32.941 32.500 -0.101 0.000 0.857 194 K HN 0.332 nan 8.250 nan 0.000 0.514 195 I N 1.547 122.305 120.570 0.314 0.000 2.406 195 I HA 0.217 4.390 4.170 0.005 0.000 0.290 195 I C -0.715 175.618 176.117 0.361 0.000 0.999 195 I CA -1.237 60.243 61.300 0.300 0.000 1.124 195 I CB 1.728 39.802 38.000 0.123 0.000 1.289 195 I HN -0.234 nan 8.210 nan 0.000 0.441 196 L N 8.011 129.375 121.223 0.236 0.000 2.277 196 L HA 0.503 4.846 4.340 0.005 0.000 0.284 196 L C -0.640 176.205 176.870 -0.043 0.000 1.028 196 L CA -0.220 54.590 54.840 -0.049 0.000 0.835 196 L CB 0.583 42.375 42.059 -0.446 0.000 1.215 196 L HN 0.350 nan 8.230 nan 0.000 0.425 197 I N 5.207 125.745 120.570 -0.054 0.000 2.363 197 I HA 0.288 4.461 4.170 0.005 0.000 0.292 197 I C 1.114 177.138 176.117 -0.155 0.000 1.075 197 I CA 0.115 61.362 61.300 -0.088 0.000 1.333 197 I CB 0.359 38.304 38.000 -0.092 0.000 1.415 197 I HN 0.733 nan 8.210 nan 0.000 0.502 198 G N 4.974 113.637 108.800 -0.227 0.000 2.476 198 G HA2 0.332 4.295 3.960 0.005 0.000 0.286 198 G HA3 0.332 4.295 3.960 0.005 0.000 0.286 198 G C 0.256 174.877 174.900 -0.464 0.000 1.177 198 G CA -0.098 44.744 45.100 -0.430 0.000 0.870 198 G HN 0.826 nan 8.290 nan 0.000 0.528 199 H N -0.747 118.189 119.070 -0.224 0.000 2.992 199 H HA -0.140 4.419 4.556 0.004 0.000 0.266 199 H C 1.658 176.839 175.328 -0.244 0.000 1.200 199 H CA 0.896 56.769 56.048 -0.293 0.000 1.135 199 H CB -1.885 27.613 29.762 -0.440 0.000 1.282 199 H HN 0.437 nan 8.280 nan 0.000 0.351 200 L N -0.769 120.393 121.223 -0.102 0.000 2.275 200 L HA -0.013 4.330 4.340 0.005 0.000 0.215 200 L C 2.574 179.381 176.870 -0.105 0.000 1.119 200 L CA 1.359 56.142 54.840 -0.095 0.000 0.790 200 L CB -0.073 41.912 42.059 -0.124 0.000 0.919 200 L HN 0.415 nan 8.230 nan 0.000 0.443 201 G N -0.948 107.781 108.800 -0.118 0.000 2.848 201 G HA2 -0.139 3.824 3.960 0.005 0.000 0.208 201 G HA3 -0.139 3.824 3.960 0.005 0.000 0.208 201 G C 0.809 175.616 174.900 -0.156 0.000 1.152 201 G CA 0.075 45.087 45.100 -0.146 0.000 0.789 201 G HN 0.272 nan 8.290 nan 0.000 0.531 202 D N -0.389 119.918 120.400 -0.156 0.000 2.349 202 D HA 0.080 4.723 4.640 0.005 0.000 0.224 202 D C 0.952 177.204 176.300 -0.081 0.000 1.029 202 D CA 0.621 54.541 54.000 -0.133 0.000 0.879 202 D CB 0.576 41.230 40.800 -0.244 0.000 0.906 202 D HN 0.226 nan 8.370 nan 0.000 0.528 203 T N -0.147 114.351 114.554 -0.093 0.000 2.906 203 T HA 0.210 4.563 4.350 0.005 0.000 0.295 203 T C -0.380 174.319 174.700 -0.002 0.000 1.075 203 T CA -0.803 61.290 62.100 -0.010 0.000 1.005 203 T CB 1.764 70.594 68.868 -0.062 0.000 1.136 203 T HN -0.112 nan 8.240 nan 0.000 0.498 204 D N 1.668 122.084 120.400 0.026 0.000 2.398 204 D HA 0.026 4.669 4.640 0.005 0.000 0.210 204 D C 0.438 176.746 176.300 0.013 0.000 1.094 204 D CA -0.225 53.779 54.000 0.007 0.000 0.839 204 D CB -0.158 40.645 40.800 0.005 0.000 0.963 204 D HN 0.339 nan 8.370 nan 0.000 0.506 205 N N 2.388 121.109 118.700 0.035 0.000 2.670 205 N HA -0.050 4.693 4.740 0.005 0.000 0.296 205 N C 1.543 177.079 175.510 0.043 0.000 1.216 205 N CA -0.166 52.911 53.050 0.045 0.000 1.123 205 N CB -0.194 38.331 38.487 0.064 0.000 1.459 205 N HN 0.270 nan 8.380 nan 0.000 0.509 206 I N -1.313 119.253 120.570 -0.006 0.000 2.756 206 I HA -0.119 4.054 4.170 0.005 0.000 0.262 206 I C 0.584 176.653 176.117 -0.080 0.000 1.225 206 I CA 1.057 62.320 61.300 -0.062 0.000 1.472 206 I CB -0.403 37.549 38.000 -0.079 0.000 1.094 206 I HN 0.156 nan 8.210 nan 0.000 0.454 207 D N 1.092 121.480 120.400 -0.022 0.000 2.117 207 D HA -0.219 4.424 4.640 0.005 0.000 0.198 207 D C 2.058 178.364 176.300 0.010 0.000 0.982 207 D CA 1.432 55.424 54.000 -0.012 0.000 0.828 207 D CB -0.410 40.401 40.800 0.017 0.000 0.967 207 D HN 0.521 nan 8.370 nan 0.000 0.464 208 Y N 1.614 121.869 120.300 -0.074 0.000 2.200 208 Y HA -0.081 4.472 4.550 0.006 0.000 0.290 208 Y C 2.156 177.998 175.900 -0.098 0.000 1.137 208 Y CA 1.009 59.065 58.100 -0.073 0.000 1.163 208 Y CB -0.359 38.063 38.460 -0.064 0.000 0.988 208 Y HN -0.130 nan 8.280 nan 0.000 0.518 209 I N 0.137 120.556 120.570 -0.252 0.000 2.315 209 I HA -0.280 3.893 4.170 0.005 0.000 0.248 209 I C 2.240 178.142 176.117 -0.359 0.000 1.117 209 I CA 1.497 62.584 61.300 -0.355 0.000 1.404 209 I CB -0.403 37.466 38.000 -0.218 0.000 1.071 209 I HN 0.099 nan 8.210 nan 0.000 0.419 210 K N 0.855 121.050 120.400 -0.341 0.000 2.148 210 K HA -0.184 4.139 4.320 0.005 0.000 0.204 210 K C 2.139 178.632 176.600 -0.178 0.000 1.050 210 K CA 1.039 57.098 56.287 -0.380 0.000 0.942 210 K CB -0.070 32.192 32.500 -0.396 0.000 0.724 210 K HN 0.130 nan 8.250 nan 0.000 0.446 211 K N 1.161 121.454 120.400 -0.178 0.000 2.103 211 K HA -0.116 4.207 4.320 0.005 0.000 0.207 211 K C 1.831 178.342 176.600 -0.149 0.000 1.048 211 K CA 1.207 57.418 56.287 -0.127 0.000 0.930 211 K CB 0.010 32.446 32.500 -0.107 0.000 0.716 211 K HN 0.049 nan 8.250 nan 0.000 0.444 212 I N 0.146 120.567 120.570 -0.247 0.000 2.286 212 I HA -0.187 3.986 4.170 0.005 0.000 0.245 212 I C 2.292 178.327 176.117 -0.137 0.000 1.104 212 I CA 0.988 62.160 61.300 -0.212 0.000 1.397 212 I CB -0.205 37.614 38.000 -0.302 0.000 1.072 212 I HN 0.200 nan 8.210 nan 0.000 0.417 213 A N 0.286 123.036 122.820 -0.117 0.000 1.930 213 A HA -0.208 4.115 4.320 0.005 0.000 0.217 213 A C 1.884 179.479 177.584 0.018 0.000 1.175 213 A CA 1.784 53.804 52.037 -0.029 0.000 0.627 213 A CB -0.510 18.540 19.000 0.083 0.000 0.815 213 A HN 0.311 nan 8.150 nan 0.000 0.443 214 D N -0.222 120.207 120.400 0.049 0.000 2.263 214 D HA -0.071 4.572 4.640 0.005 0.000 0.208 214 D C 1.545 177.829 176.300 -0.026 0.000 0.971 214 D CA 1.016 55.035 54.000 0.032 0.000 0.867 214 D CB -0.107 40.719 40.800 0.043 0.000 0.929 214 D HN 0.494 nan 8.370 nan 0.000 0.492 215 K N -0.902 119.470 120.400 -0.047 0.000 2.404 215 K HA 0.219 4.542 4.320 0.005 0.000 0.194 215 K C 1.028 177.587 176.600 -0.068 0.000 1.023 215 K CA 0.466 56.721 56.287 -0.052 0.000 1.094 215 K CB 1.090 33.560 32.500 -0.050 0.000 0.841 215 K HN 0.125 nan 8.250 nan 0.000 0.523 216 G N 0.778 109.521 108.800 -0.095 0.000 2.192 216 G HA2 -0.178 3.784 3.960 0.005 0.000 0.193 216 G HA3 -0.178 3.784 3.960 0.005 0.000 0.193 216 G C -0.031 174.753 174.900 -0.193 0.000 0.999 216 G CA -0.347 44.672 45.100 -0.135 0.000 0.659 216 G HN 0.202 nan 8.290 nan 0.000 0.503 217 S N 0.054 115.654 115.700 -0.167 0.000 2.651 217 S HA 0.785 5.258 4.470 0.005 0.000 0.291 217 S C -0.045 174.417 174.600 -0.230 0.000 1.141 217 S CA -0.596 57.513 58.200 -0.150 0.000 1.027 217 S CB 1.073 64.245 63.200 -0.048 0.000 1.043 217 S HN 0.266 nan 8.310 nan 0.000 0.530 218 F N 1.769 121.670 119.950 -0.081 0.000 2.450 218 F HA 0.348 4.878 4.527 0.004 0.000 0.339 218 F C 0.704 176.402 175.800 -0.171 0.000 1.146 218 F CA -0.513 57.397 58.000 -0.150 0.000 1.267 218 F CB 0.363 39.202 39.000 -0.268 0.000 1.178 218 F HN 0.374 nan 8.300 nan 0.000 0.585 219 I N -0.007 120.578 120.570 0.024 0.000 2.378 219 I HA 0.614 4.787 4.170 0.005 0.000 0.291 219 I C 0.182 176.244 176.117 -0.092 0.000 0.992 219 I CA -0.797 60.461 61.300 -0.071 0.000 1.154 219 I CB 1.525 39.464 38.000 -0.102 0.000 1.315 219 I HN 0.612 nan 8.210 nan 0.000 0.448 220 G N 7.464 116.189 108.800 -0.125 0.000 2.770 220 G HA2 0.441 4.404 3.960 0.005 0.000 0.307 220 G HA3 0.441 4.404 3.960 0.005 0.000 0.307 220 G C -0.004 174.832 174.900 -0.105 0.000 0.863 220 G CA -0.574 44.445 45.100 -0.136 0.000 1.595 220 G HN 0.674 nan 8.290 nan 0.000 0.496 221 L N 2.782 123.959 121.223 -0.077 0.000 2.480 221 L HA 0.232 4.575 4.340 0.005 0.000 0.243 221 L C 0.251 177.128 176.870 0.013 0.000 1.315 221 L CA -0.456 54.357 54.840 -0.044 0.000 1.231 221 L CB 0.174 42.240 42.059 0.012 0.000 1.444 221 L HN 0.551 nan 8.230 nan 0.000 0.409 222 D N -1.022 119.362 120.400 -0.025 0.000 2.513 222 D HA 0.030 4.673 4.640 0.005 0.000 0.222 222 D C 0.902 177.219 176.300 0.028 0.000 1.210 222 D CA -0.287 53.709 54.000 -0.006 0.000 0.825 222 D CB 0.375 41.121 40.800 -0.089 0.000 1.037 222 D HN 0.174 nan 8.370 nan 0.000 0.506 223 R N 0.288 120.794 120.500 0.012 0.000 2.903 223 R HA 0.194 4.537 4.340 0.005 0.000 0.363 223 R C -0.811 175.536 176.300 0.078 0.000 1.161 223 R CA -0.674 55.459 56.100 0.055 0.000 1.109 223 R CB 0.077 30.339 30.300 -0.063 0.000 1.399 223 R HN 0.089 nan 8.270 nan 0.000 0.587 224 Y N 0.231 120.600 120.300 0.116 0.000 2.650 224 Y HA 0.090 4.644 4.550 0.006 0.000 0.342 224 Y C 1.601 177.694 175.900 0.322 0.000 1.110 224 Y CA 1.729 59.914 58.100 0.143 0.000 1.438 224 Y CB 1.035 39.529 38.460 0.056 0.000 1.181 224 Y HN 0.599 nan 8.280 nan 0.000 0.526 225 G N 2.649 111.636 108.800 0.312 0.000 2.428 225 G HA2 -0.225 3.738 3.960 0.005 0.000 0.199 225 G HA3 -0.225 3.738 3.960 0.005 0.000 0.199 225 G C -0.103 174.792 174.900 -0.009 0.000 1.005 225 G CA -0.573 44.715 45.100 0.313 0.000 0.671 225 G HN 0.492 nan 8.290 nan 0.000 0.485 226 L N 2.705 123.805 121.223 -0.205 0.000 2.395 226 L HA 0.313 4.656 4.340 0.005 0.000 0.268 226 L C 0.843 177.580 176.870 -0.221 0.000 1.223 226 L CA -0.612 53.995 54.840 -0.388 0.000 1.093 226 L CB 0.585 42.441 42.059 -0.337 0.000 1.349 226 L HN 0.048 nan 8.230 nan 0.000 0.427 227 D N 1.632 121.914 120.400 -0.196 0.000 2.264 227 D HA -0.150 4.493 4.640 0.005 0.000 0.208 227 D C 2.173 178.365 176.300 -0.181 0.000 0.966 227 D CA 1.079 54.996 54.000 -0.138 0.000 0.864 227 D CB 0.230 40.975 40.800 -0.091 0.000 0.933 227 D HN 0.616 nan 8.370 nan 0.000 0.499 228 L N -2.607 118.422 121.223 -0.322 0.000 2.191 228 L HA -0.032 4.311 4.340 0.005 0.000 0.212 228 L C 1.990 178.643 176.870 -0.361 0.000 1.103 228 L CA 1.198 55.805 54.840 -0.389 0.000 0.769 228 L CB -0.744 40.990 42.059 -0.541 0.000 0.908 228 L HN -0.138 nan 8.230 nan 0.000 0.438 229 F N -0.008 119.882 119.950 -0.101 0.000 2.188 229 F HA 0.327 4.856 4.527 0.004 0.000 0.289 229 F C 0.609 176.375 175.800 -0.057 0.000 1.082 229 F CA -0.114 57.844 58.000 -0.071 0.000 1.282 229 F CB 0.431 39.359 39.000 -0.120 0.000 1.060 229 F HN 0.024 nan 8.300 nan 0.000 0.493 230 L N -0.397 120.871 121.223 0.074 0.000 2.611 230 L HA 0.450 4.793 4.340 0.005 0.000 0.260 230 L C -2.919 173.913 176.870 -0.063 0.000 0.924 230 L CA -1.904 52.933 54.840 -0.006 0.000 0.901 230 L CB 1.651 43.696 42.059 -0.023 0.000 1.369 230 L HN -0.301 nan 8.230 nan 0.000 0.415 231 P HA 0.144 nan 4.420 nan 0.000 0.269 231 P C 0.885 178.135 177.300 -0.082 0.000 1.215 231 P CA -0.295 62.767 63.100 -0.064 0.000 0.780 231 P CB 0.723 32.393 31.700 -0.051 0.000 0.898 232 V N 1.759 121.642 119.914 -0.051 0.000 2.324 232 V HA -0.280 3.843 4.120 0.005 0.000 0.250 232 V C 1.832 177.891 176.094 -0.059 0.000 1.060 232 V CA 2.590 64.879 62.300 -0.018 0.000 1.042 232 V CB -1.322 30.542 31.823 0.069 0.000 0.650 232 V HN 0.665 nan 8.190 nan 0.000 0.450 233 D N -0.039 120.308 120.400 -0.088 0.000 2.224 233 D HA -0.164 4.479 4.640 0.005 0.000 0.205 233 D C 1.909 178.133 176.300 -0.126 0.000 0.965 233 D CA 1.034 54.947 54.000 -0.145 0.000 0.852 233 D CB -0.314 40.420 40.800 -0.110 0.000 0.947 233 D HN 0.341 nan 8.370 nan 0.000 0.494 234 K N -0.147 120.201 120.400 -0.088 0.000 2.167 234 K HA 0.132 4.455 4.320 0.005 0.000 0.203 234 K C 2.360 178.913 176.600 -0.079 0.000 1.052 234 K CA 0.388 56.636 56.287 -0.067 0.000 0.956 234 K CB 0.201 32.670 32.500 -0.051 0.000 0.735 234 K HN 0.016 nan 8.250 nan 0.000 0.451 235 R N 0.519 120.942 120.500 -0.129 0.000 2.066 235 R HA -0.057 4.286 4.340 0.005 0.000 0.232 235 R C 1.912 178.202 176.300 -0.017 0.000 1.131 235 R CA 1.733 57.719 56.100 -0.191 0.000 0.955 235 R CB -0.404 29.568 30.300 -0.546 0.000 0.851 235 R HN 0.274 nan 8.270 nan 0.000 0.432 236 N N 0.160 118.869 118.700 0.014 0.000 2.094 236 N HA -0.223 4.520 4.740 0.005 0.000 0.191 236 N C 1.714 177.274 175.510 0.083 0.000 1.023 236 N CA 1.149 54.189 53.050 -0.016 0.000 0.857 236 N CB -0.018 38.093 38.487 -0.628 0.000 1.013 236 N HN 0.144 nan 8.380 nan 0.000 0.426 237 E N 0.208 120.417 120.200 0.015 0.000 2.158 237 E HA -0.036 4.317 4.350 0.005 0.000 0.191 237 E C 1.658 178.313 176.600 0.092 0.000 0.982 237 E CA 1.105 57.572 56.400 0.111 0.000 0.823 237 E CB -0.099 29.635 29.700 0.058 0.000 0.766 237 E HN 0.164 nan 8.360 nan 0.000 0.468 238 T N -0.440 114.140 114.554 0.044 0.000 2.777 238 T HA -0.096 4.257 4.350 0.005 0.000 0.266 238 T C 1.713 176.439 174.700 0.043 0.000 1.040 238 T CA 1.732 63.844 62.100 0.021 0.000 1.141 238 T CB -0.494 68.362 68.868 -0.020 0.000 0.868 238 T HN 0.237 nan 8.240 nan 0.000 0.444 239 T N 2.563 117.172 114.554 0.091 0.000 2.708 239 T HA -0.049 4.303 4.350 0.005 0.000 0.266 239 T C 1.909 176.685 174.700 0.127 0.000 1.037 239 T CA 0.923 63.095 62.100 0.120 0.000 1.146 239 T CB -0.514 68.479 68.868 0.207 0.000 0.865 239 T HN 0.117 nan 8.240 nan 0.000 0.435 240 L N 1.318 122.651 121.223 0.184 0.000 2.017 240 L HA -0.011 4.332 4.340 0.005 0.000 0.208 240 L C 2.513 179.444 176.870 0.101 0.000 1.073 240 L CA 1.768 56.706 54.840 0.163 0.000 0.745 240 L CB -0.463 41.741 42.059 0.242 0.000 0.894 240 L HN 0.028 nan 8.230 nan 0.000 0.432 241 R N -0.489 120.065 120.500 0.089 0.000 2.096 241 R HA -0.117 4.226 4.340 0.005 0.000 0.235 241 R C 2.135 178.467 176.300 0.053 0.000 1.127 241 R CA 1.788 57.923 56.100 0.059 0.000 0.968 241 R CB -0.768 29.556 30.300 0.041 0.000 0.861 241 R HN 0.470 nan 8.270 nan 0.000 0.440 242 L N -0.168 121.078 121.223 0.037 0.000 2.046 242 L HA -0.135 4.208 4.340 0.005 0.000 0.208 242 L C 2.336 179.292 176.870 0.142 0.000 1.077 242 L CA 1.387 56.251 54.840 0.040 0.000 0.747 242 L CB -0.353 41.690 42.059 -0.027 0.000 0.896 242 L HN 0.221 nan 8.230 nan 0.000 0.432 243 I N -0.436 120.193 120.570 0.099 0.000 2.179 243 I HA -0.310 3.863 4.170 0.005 0.000 0.242 243 I C 2.495 178.657 176.117 0.076 0.000 1.088 243 I CA 1.396 62.747 61.300 0.085 0.000 1.357 243 I CB -0.305 37.732 38.000 0.060 0.000 1.051 243 I HN 0.172 nan 8.210 nan 0.000 0.409 244 K N 0.402 120.844 120.400 0.069 0.000 2.147 244 K HA -0.184 4.139 4.320 0.005 0.000 0.205 244 K C 1.149 177.790 176.600 0.068 0.000 1.049 244 K CA 1.301 57.620 56.287 0.054 0.000 0.936 244 K CB -0.120 32.408 32.500 0.046 0.000 0.722 244 K HN 0.294 nan 8.250 nan 0.000 0.446 245 D N -0.821 119.649 120.400 0.118 0.000 2.340 245 D HA 0.039 4.682 4.640 0.005 0.000 0.220 245 D C 0.641 177.027 176.300 0.143 0.000 1.039 245 D CA 0.598 54.697 54.000 0.165 0.000 0.866 245 D CB 0.708 41.653 40.800 0.242 0.000 0.913 245 D HN 0.354 nan 8.370 nan 0.000 0.523 246 G N 0.658 109.511 108.800 0.088 0.000 2.207 246 G HA2 -0.294 3.669 3.960 0.005 0.000 0.216 246 G HA3 -0.294 3.669 3.960 0.005 0.000 0.216 246 G C 0.109 174.889 174.900 -0.200 0.000 1.053 246 G CA -0.388 44.672 45.100 -0.066 0.000 0.764 246 G HN 0.352 nan 8.290 nan 0.000 0.495 247 Y N 0.427 120.707 120.300 -0.033 0.000 2.584 247 Y HA 0.236 4.789 4.550 0.005 0.000 0.254 247 Y C 2.340 178.211 175.900 -0.048 0.000 1.177 247 Y CA 0.618 58.689 58.100 -0.049 0.000 1.216 247 Y CB 0.602 39.031 38.460 -0.053 0.000 1.172 247 Y HN 0.478 nan 8.280 nan 0.000 0.529 248 S N -1.330 114.405 115.700 0.059 0.000 2.442 248 S HA -0.197 4.276 4.470 0.005 0.000 0.236 248 S C 1.541 176.150 174.600 0.014 0.000 1.007 248 S CA 1.357 59.571 58.200 0.024 0.000 0.965 248 S CB -0.125 63.081 63.200 0.010 0.000 0.773 248 S HN 0.322 nan 8.310 nan 0.000 0.504 249 D N 1.980 122.374 120.400 -0.009 0.000 2.170 249 D HA -0.097 4.545 4.640 0.005 0.000 0.193 249 D C 1.757 178.056 176.300 -0.002 0.000 1.004 249 D CA 1.274 55.260 54.000 -0.025 0.000 0.860 249 D CB -0.012 40.725 40.800 -0.106 0.000 0.931 249 D HN 0.408 nan 8.370 nan 0.000 0.448 250 K N -0.554 119.840 120.400 -0.010 0.000 2.373 250 K HA 0.211 4.534 4.320 0.005 0.000 0.200 250 K C 0.553 177.244 176.600 0.153 0.000 1.054 250 K CA -0.242 56.018 56.287 -0.046 0.000 1.065 250 K CB 1.150 33.575 32.500 -0.124 0.000 0.886 250 K HN 0.193 nan 8.250 nan 0.000 0.546 251 I N 2.384 123.000 120.570 0.076 0.000 2.533 251 I HA 0.061 4.234 4.170 0.005 0.000 0.284 251 I C 0.224 176.281 176.117 -0.100 0.000 1.109 251 I CA 0.469 61.762 61.300 -0.012 0.000 1.412 251 I CB 0.338 38.311 38.000 -0.045 0.000 1.396 251 I HN -0.158 nan 8.210 nan 0.000 0.543 252 M N 7.403 126.911 119.600 -0.153 0.000 2.395 252 M HA 0.558 5.041 4.480 0.005 0.000 0.307 252 M C -0.935 175.220 176.300 -0.243 0.000 1.091 252 M CA -0.542 54.584 55.300 -0.291 0.000 0.919 252 M CB 2.636 35.022 32.600 -0.357 0.000 1.662 252 M HN 0.381 nan 8.290 nan 0.000 0.440 253 I N 0.817 121.200 120.570 -0.311 0.000 2.509 253 I HA 0.601 4.774 4.170 0.005 0.000 0.293 253 I C -0.223 175.860 176.117 -0.056 0.000 1.020 253 I CA -0.201 61.014 61.300 -0.142 0.000 1.088 253 I CB 2.312 40.212 38.000 -0.167 0.000 1.267 253 I HN 0.644 nan 8.210 nan 0.000 0.430 254 S N 1.732 117.403 115.700 -0.049 0.000 2.727 254 S HA 0.440 4.913 4.470 0.005 0.000 0.278 254 S C -0.304 174.208 174.600 -0.147 0.000 1.186 254 S CA -0.448 57.684 58.200 -0.114 0.000 0.836 254 S CB 1.024 64.252 63.200 0.046 0.000 1.186 254 S HN 0.710 nan 8.310 nan 0.000 0.499 255 H N 0.343 119.557 119.070 0.240 0.000 2.855 255 H HA 0.348 4.907 4.556 0.005 0.000 0.259 255 H C 0.010 175.626 175.328 0.479 0.000 0.972 255 H CA 0.502 56.766 56.048 0.361 0.000 1.213 255 H CB 0.241 30.182 29.762 0.298 0.000 1.451 255 H HN 0.616 nan 8.280 nan 0.000 0.484 256 D N -0.320 120.352 120.400 0.454 0.000 2.837 256 D HA -0.280 4.363 4.640 0.005 0.000 0.230 256 D C -0.761 175.965 176.300 0.710 0.000 1.152 256 D CA 0.260 54.548 54.000 0.481 0.000 0.736 256 D CB -1.725 39.221 40.800 0.243 0.000 1.084 256 D HN 0.446 nan 8.370 nan 0.000 0.429 257 Y N 0.363 120.900 120.300 0.395 0.000 2.442 257 Y HA 0.352 4.905 4.550 0.005 0.000 0.330 257 Y C 0.075 175.964 175.900 -0.018 0.000 1.129 257 Y CA -0.553 57.492 58.100 -0.092 0.000 1.365 257 Y CB 0.634 38.828 38.460 -0.443 0.000 1.233 257 Y HN 0.230 nan 8.280 nan 0.000 0.529 258 C N 6.656 125.414 119.300 -0.903 0.000 2.271 258 C HA 0.216 4.679 4.460 0.005 0.000 0.323 258 C C 1.480 175.877 174.990 -0.989 0.000 1.245 258 C CA -1.199 57.469 59.018 -0.583 0.000 1.548 258 C CB -0.745 26.817 27.740 -0.297 0.000 2.214 258 C HN 1.116 nan 8.230 nan 0.000 0.477 259 C N 1.855 120.827 119.300 -0.547 0.000 2.413 259 C HA -0.019 4.444 4.460 0.005 0.000 0.277 259 C C 1.395 176.271 174.990 -0.190 0.000 1.265 259 C CA 1.035 59.878 59.018 -0.292 0.000 1.752 259 C CB -1.484 26.260 27.740 0.006 0.000 1.998 259 C HN 0.970 nan 8.230 nan 0.000 0.489 260 T N -0.953 113.517 114.554 -0.140 0.000 2.952 260 T HA 0.653 5.006 4.350 0.005 0.000 0.305 260 T C -0.951 173.706 174.700 -0.070 0.000 1.064 260 T CA -0.264 61.794 62.100 -0.071 0.000 1.008 260 T CB 2.157 71.035 68.868 0.017 0.000 1.078 260 T HN 0.303 nan 8.240 nan 0.000 0.459 261 I N 2.321 122.863 120.570 -0.047 0.000 2.607 261 I HA 0.385 4.558 4.170 0.005 0.000 0.290 261 I C -0.351 175.810 176.117 0.074 0.000 1.129 261 I CA -0.865 60.409 61.300 -0.043 0.000 1.042 261 I CB 2.122 39.999 38.000 -0.204 0.000 1.242 261 I HN 0.818 nan 8.210 nan 0.000 0.421 262 D N 5.369 125.901 120.400 0.221 0.000 2.349 262 D HA -0.045 4.598 4.640 0.005 0.000 0.215 262 D C -0.116 176.355 176.300 0.286 0.000 1.016 262 D CA 0.027 54.170 54.000 0.239 0.000 0.870 262 D CB -0.038 40.978 40.800 0.360 0.000 0.917 262 D HN 0.309 nan 8.370 nan 0.000 0.524 263 W N 1.461 122.765 121.300 0.007 0.000 2.231 263 W HA 0.400 5.064 4.660 0.007 0.000 0.341 263 W C 1.875 178.365 176.519 -0.049 0.000 1.298 263 W CA 0.003 57.344 57.345 -0.007 0.000 1.266 263 W CB 0.255 29.721 29.460 0.011 0.000 1.172 263 W HN -0.002 nan 8.180 nan 0.000 0.568 264 G N 0.882 109.759 108.800 0.128 0.000 2.471 264 G HA2 -0.190 3.773 3.960 0.005 0.000 0.219 264 G HA3 -0.190 3.773 3.960 0.005 0.000 0.219 264 G C 1.264 176.159 174.900 -0.008 0.000 1.125 264 G CA 1.230 46.336 45.100 0.010 0.000 0.775 264 G HN 0.521 nan 8.290 nan 0.000 0.548 265 T N 1.151 115.784 114.554 0.131 0.000 2.951 265 T HA 0.322 4.675 4.350 0.005 0.000 0.268 265 T C 1.890 176.630 174.700 0.066 0.000 1.073 265 T CA 0.706 62.901 62.100 0.158 0.000 1.134 265 T CB -0.007 69.015 68.868 0.257 0.000 0.884 265 T HN 0.442 nan 8.240 nan 0.000 0.479 266 A N 1.890 124.743 122.820 0.055 0.000 2.495 266 A HA 0.535 4.858 4.320 0.005 0.000 0.260 266 A C 0.242 177.742 177.584 -0.140 0.000 1.608 266 A CA -0.353 51.692 52.037 0.013 0.000 0.834 266 A CB 0.047 19.083 19.000 0.060 0.000 1.526 266 A HN 0.547 nan 8.150 nan 0.000 0.578 267 K N -2.927 117.432 120.400 -0.069 0.000 6.900 267 K HA -0.092 4.231 4.320 0.005 0.000 0.714 267 K C -2.752 173.824 176.600 -0.040 0.000 2.527 267 K CA 0.429 56.654 56.287 -0.103 0.000 1.868 267 K CB -2.312 30.058 32.500 -0.217 0.000 2.325 267 K HN 0.347 nan 8.250 nan 0.000 0.231 268 P HA -0.193 nan 4.420 nan 0.000 0.169 268 P C -0.072 177.250 177.300 0.038 0.000 0.878 268 P CA 1.475 64.621 63.100 0.077 0.000 0.999 268 P CB -0.210 31.526 31.700 0.060 0.000 1.234 269 E N 1.275 121.550 120.200 0.126 0.000 2.558 269 E HA 0.032 4.385 4.350 0.005 0.000 0.205 269 E C 0.482 177.314 176.600 0.386 0.000 1.006 269 E CA 0.092 56.633 56.400 0.236 0.000 0.961 269 E CB -0.014 29.813 29.700 0.212 0.000 1.044 269 E HN 0.589 nan 8.360 nan 0.000 0.465 270 Y N 0.574 120.891 120.300 0.029 0.000 2.458 270 Y HA 0.229 4.781 4.550 0.004 0.000 0.254 270 Y C 2.366 178.278 175.900 0.020 0.000 1.120 270 Y CA -0.381 57.728 58.100 0.015 0.000 1.282 270 Y CB 0.729 39.194 38.460 0.009 0.000 1.109 270 Y HN -0.070 nan 8.280 nan 0.000 0.526 271 K N 1.174 121.702 120.400 0.214 0.000 2.057 271 K HA -0.126 4.197 4.320 0.005 0.000 0.207 271 K C -1.091 175.581 176.600 0.120 0.000 1.049 271 K CA 1.254 57.644 56.287 0.173 0.000 0.931 271 K CB -0.953 31.665 32.500 0.196 0.000 0.714 271 K HN 0.210 nan 8.250 nan 0.000 0.440 272 P HA -0.143 nan 4.420 nan 0.000 0.216 272 P C 0.567 177.885 177.300 0.030 0.000 1.150 272 P CA 1.551 64.687 63.100 0.060 0.000 0.837 272 P CB 0.074 31.804 31.700 0.050 0.000 0.786 273 K N -0.870 119.540 120.400 0.017 0.000 2.031 273 K HA 0.026 4.349 4.320 0.005 0.000 0.205 273 K C 1.964 178.539 176.600 -0.043 0.000 1.049 273 K CA 1.118 57.387 56.287 -0.030 0.000 0.939 273 K CB -0.439 32.013 32.500 -0.080 0.000 0.717 273 K HN 0.147 nan 8.250 nan 0.000 0.438 274 L N -0.829 120.376 121.223 -0.029 0.000 2.425 274 L HA 0.218 4.561 4.340 0.005 0.000 0.215 274 L C 0.684 177.485 176.870 -0.115 0.000 1.065 274 L CA -0.033 54.753 54.840 -0.090 0.000 0.842 274 L CB 0.504 42.508 42.059 -0.092 0.000 1.033 274 L HN 0.027 nan 8.230 nan 0.000 0.474 275 A N -0.481 122.321 122.820 -0.030 0.000 3.422 275 A HA 0.373 4.696 4.320 0.005 0.000 0.271 275 A C -2.103 175.571 177.584 0.149 0.000 1.104 275 A CA -0.649 51.393 52.037 0.007 0.000 0.899 275 A CB -0.020 18.915 19.000 -0.108 0.000 1.309 275 A HN -0.116 nan 8.150 nan 0.000 0.580 276 P HA -0.193 nan 4.420 nan 0.000 0.215 276 P C 0.670 178.045 177.300 0.125 0.000 1.157 276 P CA 1.382 64.543 63.100 0.102 0.000 0.868 276 P CB 0.022 31.758 31.700 0.059 0.000 0.788 277 R N -2.012 118.564 120.500 0.128 0.000 3.220 277 R HA 0.279 4.622 4.340 0.005 0.000 0.324 277 R C -0.799 175.609 176.300 0.180 0.000 1.283 277 R CA -0.744 55.425 56.100 0.114 0.000 1.387 277 R CB -0.848 29.490 30.300 0.063 0.000 1.413 277 R HN -0.005 nan 8.270 nan 0.000 0.610 278 W N 3.125 124.433 121.300 0.015 0.000 2.358 278 W HA 0.366 5.029 4.660 0.006 0.000 0.307 278 W C -0.457 175.946 176.519 -0.193 0.000 1.203 278 W CA -0.050 57.312 57.345 0.027 0.000 1.279 278 W CB 0.793 30.350 29.460 0.161 0.000 1.264 278 W HN 0.540 nan 8.180 nan 0.000 0.474 279 S N 3.937 119.252 115.700 -0.641 0.000 2.727 279 S HA 0.371 4.844 4.470 0.005 0.000 0.278 279 S C -0.142 173.706 174.600 -1.253 0.000 1.186 279 S CA -0.777 56.601 58.200 -1.369 0.000 0.836 279 S CB 0.940 63.695 63.200 -0.741 0.000 1.186 279 S HN 0.517 nan 8.310 nan 0.000 0.499 280 I N 1.158 121.103 120.570 -1.041 0.000 3.564 280 I HA 0.080 4.253 4.170 0.005 0.000 0.294 280 I C 1.318 177.074 176.117 -0.602 0.000 1.289 280 I CA 1.300 62.195 61.300 -0.674 0.000 1.325 280 I CB 0.009 37.880 38.000 -0.215 0.000 1.039 280 I HN 0.931 nan 8.210 nan 0.000 0.474 281 T N -2.476 111.743 114.554 -0.558 0.000 3.231 281 T HA 0.117 4.470 4.350 0.005 0.000 0.292 281 T C 1.488 176.043 174.700 -0.242 0.000 1.001 281 T CA -0.345 61.603 62.100 -0.252 0.000 0.920 281 T CB 0.058 68.649 68.868 -0.461 0.000 1.140 281 T HN 0.096 nan 8.240 nan 0.000 0.525 282 L N 2.347 123.405 121.223 -0.274 0.000 2.093 282 L HA 0.083 4.426 4.340 0.005 0.000 0.208 282 L C 2.190 179.045 176.870 -0.025 0.000 1.085 282 L CA 1.875 56.676 54.840 -0.065 0.000 0.755 282 L CB -0.737 41.354 42.059 0.055 0.000 0.904 282 L HN 0.590 nan 8.230 nan 0.000 0.435 283 I N -3.850 116.719 120.570 -0.002 0.000 2.454 283 I HA -0.283 3.890 4.170 0.005 0.000 0.254 283 I C 2.269 178.164 176.117 -0.370 0.000 1.156 283 I CA 1.467 62.568 61.300 -0.331 0.000 1.433 283 I CB -0.880 36.790 38.000 -0.550 0.000 1.082 283 I HN 0.001 nan 8.210 nan 0.000 0.432 284 F N 1.644 121.479 119.950 -0.192 0.000 2.259 284 F HA -0.008 4.522 4.527 0.005 0.000 0.298 284 F C 2.440 178.152 175.800 -0.146 0.000 1.088 284 F CA 1.132 58.993 58.000 -0.231 0.000 1.358 284 F CB -0.278 38.398 39.000 -0.541 0.000 1.040 284 F HN 0.047 nan 8.300 nan 0.000 0.505 285 E N -0.859 119.340 120.200 -0.001 0.000 2.250 285 E HA -0.110 4.243 4.350 0.005 0.000 0.192 285 E C 1.371 177.996 176.600 0.042 0.000 0.986 285 E CA 0.844 57.260 56.400 0.027 0.000 0.849 285 E CB 0.194 29.888 29.700 -0.011 0.000 0.797 285 E HN 0.295 nan 8.360 nan 0.000 0.482 286 D N -0.994 119.417 120.400 0.018 0.000 3.195 286 D HA 0.029 4.672 4.640 0.005 0.000 0.245 286 D C 1.750 178.084 176.300 0.058 0.000 1.462 286 D CA 0.830 54.854 54.000 0.040 0.000 1.259 286 D CB 0.004 40.820 40.800 0.027 0.000 1.199 286 D HN -0.110 nan 8.370 nan 0.000 0.345 287 T N 1.737 116.267 114.554 -0.040 0.000 2.652 287 T HA -0.063 4.290 4.350 0.005 0.000 0.267 287 T C 2.234 176.988 174.700 0.089 0.000 1.039 287 T CA 1.329 63.403 62.100 -0.043 0.000 1.153 287 T CB -0.259 68.369 68.868 -0.399 0.000 0.863 287 T HN 0.165 nan 8.240 nan 0.000 0.428 288 I N 1.404 121.983 120.570 0.015 0.000 2.142 288 I HA -0.108 4.065 4.170 0.005 0.000 0.240 288 I C -0.729 175.446 176.117 0.096 0.000 1.078 288 I CA 1.208 62.548 61.300 0.066 0.000 1.343 288 I CB -1.228 36.788 38.000 0.027 0.000 1.046 288 I HN 0.192 nan 8.210 nan 0.000 0.405 289 P HA -0.232 nan 4.420 nan 0.000 0.216 289 P C 1.741 179.108 177.300 0.112 0.000 1.153 289 P CA 1.516 64.675 63.100 0.099 0.000 0.858 289 P CB -0.162 31.600 31.700 0.105 0.000 0.789 290 F N 0.413 120.379 119.950 0.026 0.000 2.065 290 F HA -0.215 4.315 4.527 0.005 0.000 0.298 290 F C 1.943 177.764 175.800 0.035 0.000 1.112 290 F CA 1.634 59.654 58.000 0.032 0.000 1.212 290 F CB -1.108 37.913 39.000 0.036 0.000 0.975 290 F HN -0.255 nan 8.300 nan 0.000 0.476 291 L N 0.206 121.391 121.223 -0.064 0.000 2.083 291 L HA -0.210 4.133 4.340 0.005 0.000 0.209 291 L C 2.442 179.225 176.870 -0.146 0.000 1.083 291 L CA 1.507 56.249 54.840 -0.162 0.000 0.752 291 L CB -0.695 41.400 42.059 0.061 0.000 0.899 291 L HN 0.087 nan 8.230 nan 0.000 0.433 292 K N 0.382 120.746 120.400 -0.060 0.000 2.365 292 K HA -0.106 4.217 4.320 0.005 0.000 0.199 292 K C 1.786 178.349 176.600 -0.063 0.000 1.045 292 K CA 0.739 57.005 56.287 -0.035 0.000 0.962 292 K CB 0.103 32.610 32.500 0.012 0.000 0.759 292 K HN 0.420 nan 8.250 nan 0.000 0.469 293 R N -0.850 119.583 120.500 -0.111 0.000 2.362 293 R HA 0.157 4.500 4.340 0.005 0.000 0.227 293 R C 0.653 176.853 176.300 -0.165 0.000 0.905 293 R CA 0.132 56.169 56.100 -0.105 0.000 1.067 293 R CB 0.142 30.404 30.300 -0.064 0.000 1.078 293 R HN -0.055 nan 8.270 nan 0.000 0.516 294 N N 0.868 119.416 118.700 -0.254 0.000 2.275 294 N HA 0.110 4.853 4.740 0.005 0.000 0.236 294 N C -0.010 175.409 175.510 -0.151 0.000 1.154 294 N CA 0.656 53.549 53.050 -0.262 0.000 0.866 294 N CB 1.619 39.800 38.487 -0.509 0.000 1.093 294 N HN 0.541 nan 8.380 nan 0.000 0.515 295 G N 0.313 109.053 108.800 -0.101 0.000 2.131 295 G HA2 -0.240 3.723 3.960 0.005 0.000 0.223 295 G HA3 -0.240 3.723 3.960 0.005 0.000 0.223 295 G C -0.087 174.790 174.900 -0.038 0.000 0.990 295 G CA -0.250 44.817 45.100 -0.055 0.000 0.671 295 G HN 0.161 nan 8.290 nan 0.000 0.521 296 V N 0.995 120.883 119.914 -0.043 0.000 2.385 296 V HA 0.395 4.518 4.120 0.005 0.000 0.269 296 V C 0.823 176.921 176.094 0.007 0.000 1.043 296 V CA -0.617 61.675 62.300 -0.012 0.000 0.906 296 V CB 1.253 33.073 31.823 -0.005 0.000 0.995 296 V HN 0.452 nan 8.190 nan 0.000 0.467 297 N N 2.964 121.674 118.700 0.016 0.000 2.453 297 N HA 0.018 4.761 4.740 0.005 0.000 0.253 297 N C 1.164 176.700 175.510 0.044 0.000 1.252 297 N CA -0.017 53.048 53.050 0.025 0.000 0.917 297 N CB 0.859 39.359 38.487 0.022 0.000 1.117 297 N HN 0.725 nan 8.380 nan 0.000 0.442 298 E N 1.418 121.647 120.200 0.048 0.000 2.160 298 E HA -0.246 4.107 4.350 0.005 0.000 0.195 298 E C 1.170 177.820 176.600 0.084 0.000 0.991 298 E CA 1.368 57.810 56.400 0.070 0.000 0.810 298 E CB -0.070 29.665 29.700 0.058 0.000 0.742 298 E HN 0.696 nan 8.360 nan 0.000 0.466 299 E N -0.565 119.673 120.200 0.063 0.000 2.118 299 E HA -0.146 4.207 4.350 0.005 0.000 0.195 299 E C 1.862 178.502 176.600 0.068 0.000 0.992 299 E CA 1.427 57.864 56.400 0.062 0.000 0.804 299 E CB -0.198 29.526 29.700 0.042 0.000 0.741 299 E HN 0.221 nan 8.360 nan 0.000 0.458 300 V N 0.747 120.699 119.914 0.063 0.000 2.358 300 V HA -0.219 3.904 4.120 0.005 0.000 0.246 300 V C 2.198 178.343 176.094 0.086 0.000 1.047 300 V CA 1.348 63.682 62.300 0.057 0.000 1.035 300 V CB -0.458 31.392 31.823 0.045 0.000 0.658 300 V HN 0.339 nan 8.190 nan 0.000 0.452 301 I N 0.902 121.561 120.570 0.149 0.000 2.361 301 I HA -0.194 3.979 4.170 0.005 0.000 0.251 301 I C 2.654 178.967 176.117 0.328 0.000 1.133 301 I CA 1.883 63.355 61.300 0.286 0.000 1.413 301 I CB -1.698 36.486 38.000 0.307 0.000 1.073 301 I HN 0.317 nan 8.210 nan 0.000 0.424 302 A N 0.609 123.561 122.820 0.220 0.000 1.930 302 A HA -0.142 4.181 4.320 0.005 0.000 0.217 302 A C 2.441 180.095 177.584 0.116 0.000 1.175 302 A CA 2.072 54.227 52.037 0.195 0.000 0.627 302 A CB -0.961 18.126 19.000 0.146 0.000 0.815 302 A HN 0.395 nan 8.150 nan 0.000 0.443 303 T N 0.561 115.157 114.554 0.069 0.000 2.674 303 T HA -0.121 4.232 4.350 0.005 0.000 0.265 303 T C 1.812 176.486 174.700 -0.044 0.000 1.039 303 T CA 1.674 63.789 62.100 0.025 0.000 1.150 303 T CB -0.429 68.450 68.868 0.020 0.000 0.864 303 T HN 0.427 nan 8.240 nan 0.000 0.427 304 I N -0.233 120.256 120.570 -0.135 0.000 2.179 304 I HA -0.091 4.082 4.170 0.005 0.000 0.242 304 I C 1.685 177.472 176.117 -0.550 0.000 1.088 304 I CA 1.572 62.627 61.300 -0.407 0.000 1.357 304 I CB -0.268 37.330 38.000 -0.670 0.000 1.051 304 I HN 0.188 nan 8.210 nan 0.000 0.409 305 F N -0.001 119.827 119.950 -0.204 0.000 2.749 305 F HA 0.145 4.675 4.527 0.005 0.000 0.300 305 F C 2.035 177.633 175.800 -0.337 0.000 1.103 305 F CA 0.200 57.934 58.000 -0.443 0.000 1.342 305 F CB 0.125 38.544 39.000 -0.970 0.000 1.098 305 F HN -0.159 nan 8.300 nan 0.000 0.586 306 K N -0.746 119.652 120.400 -0.002 0.000 2.509 306 K HA 0.077 4.400 4.320 0.005 0.000 0.205 306 K C 1.683 178.304 176.600 0.035 0.000 1.336 306 K CA -0.068 56.246 56.287 0.045 0.000 0.912 306 K CB 0.165 32.740 32.500 0.125 0.000 1.568 306 K HN -0.170 nan 8.250 nan 0.000 0.475 307 E N 1.431 121.655 120.200 0.040 0.000 2.106 307 E HA -0.079 4.274 4.350 0.005 0.000 0.192 307 E C 1.496 178.127 176.600 0.053 0.000 0.984 307 E CA 1.139 57.571 56.400 0.054 0.000 0.806 307 E CB -0.006 29.730 29.700 0.061 0.000 0.750 307 E HN 0.176 nan 8.360 nan 0.000 0.458 308 N N 0.140 118.840 118.700 -0.000 0.000 2.106 308 N HA -0.086 4.657 4.740 0.005 0.000 0.188 308 N C -1.094 174.254 175.510 -0.270 0.000 1.029 308 N CA 1.104 54.112 53.050 -0.070 0.000 0.848 308 N CB -1.489 36.937 38.487 -0.103 0.000 1.007 308 N HN 0.159 nan 8.380 nan 0.000 0.423 309 P HA -0.132 nan 4.420 nan 0.000 0.217 309 P C 1.367 178.796 177.300 0.215 0.000 1.150 309 P CA 1.313 64.408 63.100 -0.008 0.000 0.832 309 P CB 0.076 31.783 31.700 0.012 0.000 0.787 310 K N 0.602 121.081 120.400 0.131 0.000 2.026 310 K HA -0.183 4.140 4.320 0.005 0.000 0.208 310 K C 1.957 178.662 176.600 0.174 0.000 1.048 310 K CA 1.620 57.999 56.287 0.154 0.000 0.929 310 K CB -0.240 32.318 32.500 0.097 0.000 0.713 310 K HN -0.040 nan 8.250 nan 0.000 0.439 311 K N -0.163 120.328 120.400 0.152 0.000 2.057 311 K HA -0.167 4.156 4.320 0.005 0.000 0.207 311 K C 2.035 178.753 176.600 0.197 0.000 1.049 311 K CA 1.689 58.088 56.287 0.185 0.000 0.931 311 K CB -0.286 32.377 32.500 0.271 0.000 0.714 311 K HN 0.192 nan 8.250 nan 0.000 0.440 312 F N 0.178 120.080 119.950 -0.079 0.000 2.161 312 F HA -0.193 4.337 4.527 0.004 0.000 0.300 312 F C 1.095 176.710 175.800 -0.307 0.000 1.089 312 F CA 1.263 59.102 58.000 -0.268 0.000 1.282 312 F CB 0.105 38.721 39.000 -0.641 0.000 1.010 312 F HN -0.077 nan 8.300 nan 0.000 0.485 313 F N -0.025 119.893 119.950 -0.054 0.000 2.668 313 F HA 0.235 4.765 4.527 0.005 0.000 0.297 313 F C 0.529 176.299 175.800 -0.050 0.000 1.124 313 F CA -0.317 57.620 58.000 -0.105 0.000 1.353 313 F CB -0.114 38.867 39.000 -0.031 0.000 0.992 313 F HN -0.235 nan 8.300 nan 0.000 0.524 314 S N 0.000 115.750 115.700 0.083 0.000 2.498 314 S HA 0.000 4.473 4.470 0.005 0.000 0.327 314 S CA 0.000 58.243 58.200 0.072 0.000 1.107 314 S CB 0.000 63.251 63.200 0.085 0.000 0.593 314 S HN 0.000 nan 8.310 nan 0.000 0.517