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 2bu3_1_B DATA FIRST_RESID 32 DATA SEQUENCE NLIGFNSNEG EKLLLTSRSR EDFFPLSXQF VTQVNQAYCG VASIIXVLNS DATA SEQUENCE LGINAPXXXX YSPYRVFTQD NFFSNEKTKA VIAPEVVARQ GXTLDELGRL DATA SEQUENCE IASYGVKVKV NHASDTNIED FRKQVAENLK QDGNFVIVNY LRKEIGQERG DATA SEQUENCE GHISPLAAYN EQTDRFLIXD VSRYKYPPVW VKTTDLWKAX NTVDSVSQKT DATA SEQUENCE RGFVFVSK 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 32 N HA 0.000 nan 4.740 nan 0.000 0.220 32 N C 0.000 175.539 175.510 0.048 0.000 1.280 32 N CA 0.000 53.072 53.050 0.037 0.000 0.885 32 N CB 0.000 38.509 38.487 0.036 0.000 1.341 33 L N 1.794 123.046 121.223 0.049 0.000 2.331 33 L HA 0.657 4.981 4.340 -0.027 0.000 0.275 33 L C -0.288 176.639 176.870 0.095 0.000 1.022 33 L CA -0.941 53.940 54.840 0.068 0.000 0.812 33 L CB 2.083 44.161 42.059 0.030 0.000 1.257 33 L HN -0.064 nan 8.230 nan 0.000 0.435 34 I N 1.411 122.074 120.570 0.155 0.000 2.382 34 I HA 0.332 4.486 4.170 -0.027 0.000 0.286 34 I C 0.687 176.960 176.117 0.261 0.000 1.002 34 I CA -0.444 60.967 61.300 0.184 0.000 1.135 34 I CB 1.728 39.827 38.000 0.166 0.000 1.288 34 I HN 0.641 nan 8.210 nan 0.000 0.448 35 G N 3.700 112.622 108.800 0.203 0.000 2.441 35 G HA2 0.032 3.975 3.960 -0.027 0.000 0.243 35 G HA3 0.032 3.975 3.960 -0.027 0.000 0.243 35 G C 0.369 175.463 174.900 0.323 0.000 1.281 35 G CA -0.157 45.078 45.100 0.225 0.000 0.854 35 G HN 0.596 nan 8.290 nan 0.000 0.560 36 F N 2.087 122.117 119.950 0.133 0.000 2.102 36 F HA -0.068 4.443 4.527 -0.027 0.000 0.298 36 F C 1.585 177.457 175.800 0.119 0.000 1.105 36 F CA 0.876 58.959 58.000 0.138 0.000 1.239 36 F CB -0.163 38.868 39.000 0.052 0.000 0.991 36 F HN 0.444 nan 8.300 nan 0.000 0.474 37 N N 1.128 119.851 118.700 0.039 0.000 2.895 37 N HA 0.160 4.884 4.740 -0.027 0.000 0.277 37 N C -1.349 174.151 175.510 -0.016 0.000 1.185 37 N CA 0.485 53.485 53.050 -0.084 0.000 1.106 37 N CB -0.297 38.175 38.487 -0.026 0.000 1.422 37 N HN 0.285 nan 8.380 nan 0.000 0.521 38 S N 0.822 116.506 115.700 -0.028 0.000 2.588 38 S HA 0.249 4.703 4.470 -0.027 0.000 0.269 38 S C 0.654 175.236 174.600 -0.029 0.000 1.157 38 S CA -0.983 57.214 58.200 -0.005 0.000 0.824 38 S CB 0.837 64.059 63.200 0.036 0.000 1.126 38 S HN 0.270 nan 8.310 nan 0.000 0.464 39 N N 0.877 119.560 118.700 -0.028 0.000 2.069 39 N HA -0.199 4.525 4.740 -0.027 0.000 0.191 39 N C 1.537 177.016 175.510 -0.051 0.000 1.031 39 N CA 2.236 55.261 53.050 -0.041 0.000 0.852 39 N CB -0.217 38.248 38.487 -0.036 0.000 1.018 39 N HN 0.731 nan 8.380 nan 0.000 0.423 40 E N -0.592 119.582 120.200 -0.044 0.000 2.072 40 E HA -0.007 4.327 4.350 -0.027 0.000 0.191 40 E C 1.938 178.483 176.600 -0.093 0.000 0.985 40 E CA 1.579 57.932 56.400 -0.077 0.000 0.801 40 E CB -0.905 28.757 29.700 -0.064 0.000 0.750 40 E HN 0.438 nan 8.360 nan 0.000 0.452 41 G N 0.136 108.952 108.800 0.026 0.000 2.422 41 G HA2 -0.266 3.678 3.960 -0.027 0.000 0.218 41 G HA3 -0.266 3.678 3.960 -0.027 0.000 0.218 41 G C 1.387 176.435 174.900 0.248 0.000 1.146 41 G CA 0.848 46.083 45.100 0.226 0.000 0.769 41 G HN 0.344 nan 8.290 nan 0.000 0.547 42 E N -0.012 120.205 120.200 0.028 0.000 2.072 42 E HA -0.037 4.297 4.350 -0.027 0.000 0.190 42 E C 2.317 178.893 176.600 -0.040 0.000 0.982 42 E CA 0.781 57.160 56.400 -0.036 0.000 0.803 42 E CB -0.077 29.550 29.700 -0.123 0.000 0.755 42 E HN 0.403 nan 8.360 nan 0.000 0.453 43 K N 1.141 121.485 120.400 -0.092 0.000 2.103 43 K HA -0.155 4.149 4.320 -0.027 0.000 0.207 43 K C 2.053 178.520 176.600 -0.221 0.000 1.048 43 K CA 0.974 57.181 56.287 -0.134 0.000 0.930 43 K CB -0.039 32.377 32.500 -0.139 0.000 0.716 43 K HN 0.100 nan 8.250 nan 0.000 0.444 44 L N 0.759 121.754 121.223 -0.379 0.000 2.141 44 L HA -0.171 4.153 4.340 -0.027 0.000 0.209 44 L C 2.431 178.998 176.870 -0.505 0.000 1.094 44 L CA 0.340 54.733 54.840 -0.746 0.000 0.763 44 L CB -0.348 40.719 42.059 -1.652 0.000 0.908 44 L HN 0.249 nan 8.230 nan 0.000 0.437 45 L N -0.157 121.041 121.223 -0.042 0.000 2.072 45 L HA -0.134 4.190 4.340 -0.027 0.000 0.205 45 L C 2.279 179.153 176.870 0.006 0.000 1.079 45 L CA 1.586 56.506 54.840 0.134 0.000 0.752 45 L CB -0.275 41.878 42.059 0.156 0.000 0.906 45 L HN 0.077 nan 8.230 nan 0.000 0.436 46 L N -0.765 120.445 121.223 -0.023 0.000 2.131 46 L HA -0.149 4.175 4.340 -0.027 0.000 0.210 46 L C 2.106 178.956 176.870 -0.032 0.000 1.092 46 L CA 1.620 56.455 54.840 -0.008 0.000 0.759 46 L CB -1.002 41.045 42.059 -0.020 0.000 0.903 46 L HN 0.504 nan 8.230 nan 0.000 0.435 47 T N -5.040 109.458 114.554 -0.093 0.000 3.086 47 T HA 0.053 4.387 4.350 -0.027 0.000 0.250 47 T C 0.902 175.531 174.700 -0.119 0.000 1.074 47 T CA -0.108 61.926 62.100 -0.110 0.000 0.988 47 T CB 0.102 68.878 68.868 -0.153 0.000 0.988 47 T HN 0.105 nan 8.240 nan 0.000 0.530 48 S N 1.118 116.757 115.700 -0.101 0.000 2.549 48 S HA 0.295 4.749 4.470 -0.027 0.000 0.279 48 S C 0.812 175.409 174.600 -0.005 0.000 1.321 48 S CA -0.757 57.400 58.200 -0.071 0.000 1.054 48 S CB 0.335 63.544 63.200 0.016 0.000 0.899 48 S HN 0.250 nan 8.310 nan 0.000 0.497 49 R N 2.655 123.150 120.500 -0.008 0.000 2.546 49 R HA 0.281 4.605 4.340 -0.027 0.000 0.320 49 R C -0.418 175.914 176.300 0.054 0.000 1.021 49 R CA -0.040 56.074 56.100 0.025 0.000 1.088 49 R CB 0.145 30.447 30.300 0.003 0.000 1.278 49 R HN 0.483 nan 8.270 nan 0.000 0.557 50 S N 1.024 116.770 115.700 0.077 0.000 2.204 50 S HA 0.246 4.700 4.470 -0.027 0.000 0.147 50 S C 0.520 175.194 174.600 0.124 0.000 1.711 50 S CA -0.633 57.630 58.200 0.104 0.000 1.274 50 S CB 0.484 63.777 63.200 0.156 0.000 1.257 50 S HN 0.357 nan 8.310 nan 0.000 0.404 51 R N -0.348 120.233 120.500 0.135 0.000 2.544 51 R HA 0.347 4.671 4.340 -0.027 0.000 0.426 51 R C 0.890 177.330 176.300 0.233 0.000 0.943 51 R CA -0.315 55.879 56.100 0.157 0.000 1.162 51 R CB -0.199 30.193 30.300 0.153 0.000 1.588 51 R HN 0.234 nan 8.270 nan 0.000 0.563 52 E N 1.960 122.270 120.200 0.184 0.000 2.086 52 E HA -0.226 4.108 4.350 -0.027 0.000 0.200 52 E C 0.709 177.424 176.600 0.191 0.000 1.012 52 E CA 2.322 58.835 56.400 0.188 0.000 0.812 52 E CB -0.004 29.714 29.700 0.031 0.000 0.743 52 E HN 0.345 nan 8.360 nan 0.000 0.453 53 D N -0.931 119.506 120.400 0.062 0.000 2.317 53 D HA -0.078 4.546 4.640 -0.027 0.000 0.211 53 D C 1.433 177.789 176.300 0.094 0.000 0.966 53 D CA 0.319 54.347 54.000 0.046 0.000 0.876 53 D CB -0.348 40.427 40.800 -0.041 0.000 0.927 53 D HN 0.249 nan 8.370 nan 0.000 0.519 54 F N 0.931 120.819 119.950 -0.104 0.000 2.091 54 F HA -0.246 4.262 4.527 -0.032 0.000 0.299 54 F C 1.693 177.339 175.800 -0.257 0.000 1.103 54 F CA 1.435 59.250 58.000 -0.309 0.000 1.228 54 F CB -0.450 38.211 39.000 -0.565 0.000 0.984 54 F HN -0.149 nan 8.300 nan 0.000 0.477 55 F N 1.068 120.944 119.950 -0.124 0.000 2.084 55 F HA -0.087 4.420 4.527 -0.033 0.000 0.296 55 F C -0.046 175.635 175.800 -0.199 0.000 1.111 55 F CA 1.477 59.363 58.000 -0.190 0.000 1.224 55 F CB -2.562 36.468 39.000 0.051 0.000 0.991 55 F HN 0.003 nan 8.300 nan 0.000 0.471 56 P HA -0.146 nan 4.420 nan 0.000 0.217 56 P C 1.853 179.128 177.300 -0.042 0.000 1.150 56 P CA 1.547 64.694 63.100 0.077 0.000 0.832 56 P CB -0.142 31.688 31.700 0.217 0.000 0.787 57 L N 0.042 121.209 121.223 -0.094 0.000 2.093 57 L HA -0.084 4.240 4.340 -0.027 0.000 0.208 57 L C 1.975 178.664 176.870 -0.301 0.000 1.085 57 L CA 0.901 55.625 54.840 -0.194 0.000 0.755 57 L CB -1.003 40.938 42.059 -0.196 0.000 0.904 57 L HN 0.098 nan 8.230 nan 0.000 0.435 61 F N 3.925 123.839 119.950 -0.061 0.000 2.629 61 F HA 0.251 4.764 4.527 -0.023 0.000 0.377 61 F C 0.529 176.323 175.800 -0.010 0.000 1.101 61 F CA -0.409 57.566 58.000 -0.041 0.000 1.301 61 F CB 0.356 39.338 39.000 -0.030 0.000 1.062 61 F HN -0.135 nan 8.300 nan 0.000 0.583 62 V N 1.758 121.700 119.914 0.047 0.000 3.130 62 V HA 0.628 4.731 4.120 -0.027 0.000 0.310 62 V C -0.381 175.598 176.094 -0.192 0.000 1.158 62 V CA -0.963 61.289 62.300 -0.080 0.000 1.029 62 V CB 1.550 33.387 31.823 0.024 0.000 1.057 62 V HN 0.660 nan 8.190 nan 0.000 0.436 63 T N 3.122 117.603 114.554 -0.123 0.000 2.806 63 T HA 0.386 4.719 4.350 -0.027 0.000 0.290 63 T C 0.012 174.756 174.700 0.073 0.000 0.966 63 T CA -0.299 61.768 62.100 -0.055 0.000 1.060 63 T CB 0.910 69.788 68.868 0.016 0.000 0.927 63 T HN 1.026 nan 8.240 nan 0.000 0.485 64 Q N 2.206 122.086 119.800 0.133 0.000 2.315 64 Q HA 0.150 4.474 4.340 -0.027 0.000 0.289 64 Q C 0.806 176.930 176.000 0.207 0.000 1.044 64 Q CA -0.359 55.566 55.803 0.204 0.000 0.920 64 Q CB 0.582 29.468 28.738 0.247 0.000 1.214 64 Q HN 0.432 nan 8.270 nan 0.000 0.392 65 V N 2.298 122.309 119.914 0.161 0.000 3.041 65 V HA -0.106 3.998 4.120 -0.027 0.000 0.260 65 V C -0.135 175.937 176.094 -0.036 0.000 1.105 65 V CA 1.824 64.152 62.300 0.047 0.000 1.125 65 V CB -0.703 31.127 31.823 0.011 0.000 0.730 65 V HN 1.046 nan 8.190 nan 0.000 0.479 66 N N -2.795 115.897 118.700 -0.013 0.000 2.853 66 N HA 0.222 4.945 4.740 -0.027 0.000 0.258 66 N C 0.019 175.573 175.510 0.074 0.000 1.444 66 N CA -0.702 52.322 53.050 -0.043 0.000 0.837 66 N CB 0.753 39.151 38.487 -0.149 0.000 1.489 66 N HN -0.092 nan 8.380 nan 0.000 0.529 67 Q N -1.057 118.768 119.800 0.042 0.000 2.500 67 Q HA 0.092 4.415 4.340 -0.027 0.000 0.213 67 Q C 0.489 176.577 176.000 0.147 0.000 0.974 67 Q CA 1.273 57.136 55.803 0.100 0.000 0.918 67 Q CB -0.064 28.696 28.738 0.037 0.000 0.980 67 Q HN 0.700 nan 8.270 nan 0.000 0.505 68 A N -1.219 121.702 122.820 0.167 0.000 2.469 68 A HA 0.089 4.393 4.320 -0.027 0.000 0.245 68 A C 0.471 178.231 177.584 0.295 0.000 1.221 68 A CA -0.254 51.901 52.037 0.197 0.000 0.946 68 A CB 0.307 19.407 19.000 0.167 0.000 1.049 68 A HN 0.244 nan 8.150 nan 0.000 0.529 69 Y N 0.203 120.551 120.300 0.080 0.000 2.532 69 Y HA 0.017 4.551 4.550 -0.026 0.000 0.283 69 Y C 2.269 178.192 175.900 0.038 0.000 1.181 69 Y CA -0.557 57.587 58.100 0.074 0.000 1.256 69 Y CB -0.861 37.653 38.460 0.089 0.000 1.112 69 Y HN 0.652 nan 8.280 nan 0.000 0.521 70 C N -2.229 117.145 119.300 0.123 0.000 2.401 70 C HA -0.137 4.307 4.460 -0.027 0.000 0.276 70 C C 2.860 177.775 174.990 -0.125 0.000 1.233 70 C CA 1.267 60.288 59.018 0.005 0.000 1.753 70 C CB -1.287 26.408 27.740 -0.076 0.000 2.029 70 C HN 0.561 nan 8.230 nan 0.000 0.478 71 G N 0.747 109.454 108.800 -0.156 0.000 2.422 71 G HA2 -0.046 3.898 3.960 -0.027 0.000 0.218 71 G HA3 -0.046 3.898 3.960 -0.027 0.000 0.218 71 G C 1.654 176.367 174.900 -0.312 0.000 1.146 71 G CA 1.359 46.331 45.100 -0.213 0.000 0.769 71 G HN 0.522 nan 8.290 nan 0.000 0.547 72 V N 1.545 121.228 119.914 -0.385 0.000 2.307 72 V HA -0.091 4.013 4.120 -0.027 0.000 0.245 72 V C 3.319 179.177 176.094 -0.393 0.000 1.045 72 V CA 1.881 63.832 62.300 -0.581 0.000 1.024 72 V CB -0.939 30.458 31.823 -0.710 0.000 0.651 72 V HN 0.458 nan 8.190 nan 0.000 0.449 73 A N 0.002 122.723 122.820 -0.165 0.000 1.908 73 A HA -0.237 4.067 4.320 -0.027 0.000 0.218 73 A C 2.495 180.007 177.584 -0.120 0.000 1.181 73 A CA 2.456 54.451 52.037 -0.071 0.000 0.627 73 A CB -0.785 18.234 19.000 0.032 0.000 0.818 73 A HN 0.515 nan 8.150 nan 0.000 0.445 74 S N -0.220 115.389 115.700 -0.152 0.000 2.356 74 S HA -0.116 4.338 4.470 -0.027 0.000 0.223 74 S C 1.819 176.279 174.600 -0.233 0.000 1.032 74 S CA 1.496 59.604 58.200 -0.154 0.000 1.005 74 S CB -0.505 62.603 63.200 -0.153 0.000 0.867 74 S HN 0.541 nan 8.310 nan 0.000 0.449 75 I N 1.596 121.960 120.570 -0.343 0.000 2.179 75 I HA -0.136 4.018 4.170 -0.027 0.000 0.242 75 I C 1.222 177.060 176.117 -0.465 0.000 1.088 75 I CA 0.517 61.556 61.300 -0.435 0.000 1.357 75 I CB -0.596 37.010 38.000 -0.657 0.000 1.051 75 I HN 0.306 nan 8.210 nan 0.000 0.409 79 L N 0.843 121.788 121.223 -0.463 0.000 2.083 79 L HA -0.138 4.186 4.340 -0.027 0.000 0.209 79 L C 2.011 178.728 176.870 -0.255 0.000 1.083 79 L CA 2.570 57.125 54.840 -0.475 0.000 0.752 79 L CB -0.608 40.846 42.059 -1.009 0.000 0.899 79 L HN 0.510 nan 8.230 nan 0.000 0.433 80 N N -0.680 117.916 118.700 -0.173 0.000 2.120 80 N HA -0.149 4.574 4.740 -0.027 0.000 0.188 80 N C 1.922 177.388 175.510 -0.073 0.000 1.024 80 N CA 1.275 54.315 53.050 -0.018 0.000 0.852 80 N CB -0.000 38.495 38.487 0.014 0.000 1.003 80 N HN 0.151 nan 8.380 nan 0.000 0.424 81 S N 0.742 116.322 115.700 -0.201 0.000 2.399 81 S HA -0.009 4.445 4.470 -0.027 0.000 0.231 81 S C 1.747 176.307 174.600 -0.066 0.000 1.022 81 S CA 0.762 58.853 58.200 -0.183 0.000 0.983 81 S CB -0.115 62.808 63.200 -0.463 0.000 0.803 81 S HN 0.266 nan 8.310 nan 0.000 0.480 82 L N 0.567 121.717 121.223 -0.122 0.000 2.492 82 L HA 0.155 4.479 4.340 -0.027 0.000 0.223 82 L C 1.648 178.548 176.870 0.050 0.000 1.132 82 L CA 0.398 55.255 54.840 0.028 0.000 0.850 82 L CB -0.524 41.538 42.059 0.004 0.000 0.966 82 L HN 0.496 nan 8.230 nan 0.000 0.454 83 G N 0.657 109.480 108.800 0.039 0.000 2.160 83 G HA2 -0.252 3.691 3.960 -0.027 0.000 0.251 83 G HA3 -0.252 3.691 3.960 -0.027 0.000 0.251 83 G C 0.305 175.265 174.900 0.100 0.000 1.008 83 G CA -0.323 44.819 45.100 0.071 0.000 0.724 83 G HN 0.145 nan 8.290 nan 0.000 0.514 84 I N 0.934 121.576 120.570 0.119 0.000 2.710 84 I HA 0.014 4.168 4.170 -0.027 0.000 0.286 84 I C 0.774 177.048 176.117 0.262 0.000 1.181 84 I CA -0.723 60.687 61.300 0.182 0.000 1.430 84 I CB -0.194 37.895 38.000 0.147 0.000 1.367 84 I HN 0.122 nan 8.210 nan 0.000 0.577 85 N N 5.185 123.995 118.700 0.183 0.000 2.374 85 N HA 0.088 4.811 4.740 -0.027 0.000 0.269 85 N C 0.081 175.604 175.510 0.023 0.000 1.310 85 N CA 0.162 53.275 53.050 0.106 0.000 0.877 85 N CB 0.545 39.088 38.487 0.093 0.000 1.096 85 N HN 0.711 nan 8.380 nan 0.000 0.484 86 A N 4.456 127.164 122.820 -0.186 0.000 2.269 86 A HA 0.678 4.982 4.320 -0.027 0.000 0.319 86 A C -1.961 175.348 177.584 -0.458 0.000 1.110 86 A CA -1.268 50.337 52.037 -0.719 0.000 0.847 86 A CB 0.318 18.964 19.000 -0.590 0.000 1.161 86 A HN 0.373 nan 8.150 nan 0.000 0.497 93 S N 3.514 119.319 115.700 0.174 0.000 2.573 93 S HA -0.007 4.447 4.470 -0.027 0.000 0.297 93 S C -1.189 173.406 174.600 -0.008 0.000 1.280 93 S CA -0.594 57.639 58.200 0.055 0.000 1.061 93 S CB 0.546 63.752 63.200 0.011 0.000 0.812 93 S HN 0.255 nan 8.310 nan 0.000 0.500 94 P HA 0.111 nan 4.420 nan 0.000 0.249 94 P C -0.501 176.643 177.300 -0.261 0.000 1.229 94 P CA 0.111 63.058 63.100 -0.255 0.000 0.788 94 P CB -0.078 31.417 31.700 -0.341 0.000 1.072 95 Y N 1.224 121.556 120.300 0.053 0.000 2.397 95 Y HA 0.293 4.826 4.550 -0.028 0.000 0.335 95 Y C 1.259 177.197 175.900 0.064 0.000 1.213 95 Y CA 0.030 58.156 58.100 0.042 0.000 1.391 95 Y CB 0.511 38.982 38.460 0.017 0.000 1.293 95 Y HN -0.231 nan 8.280 nan 0.000 0.557 96 R N 1.316 121.922 120.500 0.176 0.000 2.561 96 R HA 0.763 5.087 4.340 -0.027 0.000 0.297 96 R C -1.670 174.660 176.300 0.050 0.000 0.969 96 R CA -0.898 55.252 56.100 0.083 0.000 0.879 96 R CB 2.535 32.833 30.300 -0.004 0.000 1.178 96 R HN 0.518 nan 8.270 nan 0.000 0.445 97 V N 3.966 123.902 119.914 0.036 0.000 3.012 97 V HA 0.505 4.609 4.120 -0.027 0.000 0.307 97 V C -1.342 174.738 176.094 -0.024 0.000 1.166 97 V CA -0.879 61.442 62.300 0.034 0.000 0.974 97 V CB 1.882 33.748 31.823 0.072 0.000 1.040 97 V HN 0.607 nan 8.190 nan 0.000 0.428 98 F N 3.759 123.722 119.950 0.021 0.000 2.484 98 F HA 0.573 5.084 4.527 -0.027 0.000 0.360 98 F C 1.021 176.857 175.800 0.061 0.000 1.101 98 F CA 0.813 58.823 58.000 0.017 0.000 1.251 98 F CB 1.496 40.463 39.000 -0.054 0.000 1.132 98 F HN 0.681 nan 8.300 nan 0.000 0.570 99 T N -0.748 113.971 114.554 0.274 0.000 2.887 99 T HA 0.285 4.619 4.350 -0.027 0.000 0.292 99 T C 0.427 175.276 174.700 0.248 0.000 1.087 99 T CA -0.868 61.367 62.100 0.224 0.000 1.009 99 T CB 1.688 70.676 68.868 0.199 0.000 1.203 99 T HN 0.608 nan 8.240 nan 0.000 0.518 100 Q N -0.101 119.832 119.800 0.221 0.000 2.170 100 Q HA -0.102 4.221 4.340 -0.027 0.000 0.203 100 Q C 1.153 177.393 176.000 0.400 0.000 0.976 100 Q CA 1.636 57.623 55.803 0.306 0.000 0.858 100 Q CB -0.100 28.841 28.738 0.339 0.000 0.907 100 Q HN 0.638 nan 8.270 nan 0.000 0.433 101 D N 0.026 120.592 120.400 0.278 0.000 2.234 101 D HA -0.101 4.522 4.640 -0.027 0.000 0.205 101 D C 1.190 177.636 176.300 0.243 0.000 0.962 101 D CA 0.955 55.099 54.000 0.239 0.000 0.855 101 D CB -0.212 40.667 40.800 0.132 0.000 0.951 101 D HN 0.524 nan 8.370 nan 0.000 0.500 102 N N -0.785 118.054 118.700 0.232 0.000 2.236 102 N HA -0.055 4.669 4.740 -0.027 0.000 0.196 102 N C 1.563 177.222 175.510 0.248 0.000 1.114 102 N CA -0.281 52.883 53.050 0.190 0.000 0.859 102 N CB -0.209 38.332 38.487 0.090 0.000 0.982 102 N HN -0.064 nan 8.380 nan 0.000 0.493 103 F N 1.587 121.640 119.950 0.171 0.000 2.126 103 F HA 0.003 4.513 4.527 -0.029 0.000 0.299 103 F C 0.763 176.596 175.800 0.054 0.000 1.096 103 F CA 1.219 59.277 58.000 0.097 0.000 1.255 103 F CB -0.156 38.769 39.000 -0.125 0.000 0.997 103 F HN -0.067 nan 8.300 nan 0.000 0.479 104 F N 0.180 120.217 119.950 0.145 0.000 2.664 104 F HA 0.128 4.640 4.527 -0.025 0.000 0.301 104 F C 2.007 177.813 175.800 0.009 0.000 1.126 104 F CA 0.382 58.393 58.000 0.019 0.000 1.373 104 F CB -0.880 38.201 39.000 0.134 0.000 1.042 104 F HN 0.008 nan 8.300 nan 0.000 0.535 105 S N -0.306 115.482 115.700 0.146 0.000 2.803 105 S HA 0.070 4.524 4.470 -0.027 0.000 0.228 105 S C 0.143 174.766 174.600 0.038 0.000 0.953 105 S CA -0.342 57.918 58.200 0.099 0.000 0.983 105 S CB -1.361 61.891 63.200 0.086 0.000 0.784 105 S HN 0.543 nan 8.310 nan 0.000 0.498 106 N N -1.248 117.450 118.700 -0.003 0.000 2.416 106 N HA 0.380 5.104 4.740 -0.027 0.000 0.276 106 N C 0.159 175.635 175.510 -0.058 0.000 1.261 106 N CA -0.910 52.107 53.050 -0.055 0.000 0.790 106 N CB 0.836 39.246 38.487 -0.128 0.000 1.554 106 N HN -0.240 nan 8.380 nan 0.000 0.481 107 E N 0.720 120.888 120.200 -0.055 0.000 2.106 107 E HA -0.086 4.247 4.350 -0.027 0.000 0.192 107 E C 0.754 177.322 176.600 -0.055 0.000 0.984 107 E CA 1.150 57.527 56.400 -0.037 0.000 0.806 107 E CB -0.122 29.561 29.700 -0.029 0.000 0.750 107 E HN 0.635 nan 8.360 nan 0.000 0.458 108 K N 0.146 120.483 120.400 -0.105 0.000 2.057 108 K HA -0.071 4.233 4.320 -0.027 0.000 0.207 108 K C 2.217 178.742 176.600 -0.124 0.000 1.049 108 K CA 1.625 57.841 56.287 -0.118 0.000 0.931 108 K CB -0.130 32.271 32.500 -0.165 0.000 0.714 108 K HN 0.059 nan 8.250 nan 0.000 0.440 109 T N 1.302 115.735 114.554 -0.201 0.000 2.737 109 T HA -0.104 4.230 4.350 -0.027 0.000 0.265 109 T C 1.666 176.412 174.700 0.077 0.000 1.038 109 T CA 1.175 63.168 62.100 -0.177 0.000 1.144 109 T CB -0.058 68.536 68.868 -0.457 0.000 0.866 109 T HN 0.213 nan 8.240 nan 0.000 0.434 110 K N 1.206 121.678 120.400 0.119 0.000 2.147 110 K HA 0.050 4.354 4.320 -0.027 0.000 0.205 110 K C 2.545 179.192 176.600 0.079 0.000 1.049 110 K CA 1.056 57.438 56.287 0.158 0.000 0.936 110 K CB -0.235 32.320 32.500 0.091 0.000 0.722 110 K HN 0.291 nan 8.250 nan 0.000 0.446 111 A N 0.896 123.739 122.820 0.037 0.000 2.067 111 A HA -0.076 4.228 4.320 -0.027 0.000 0.219 111 A C 2.235 179.838 177.584 0.032 0.000 1.158 111 A CA 0.996 53.045 52.037 0.020 0.000 0.661 111 A CB -0.326 18.672 19.000 -0.002 0.000 0.801 111 A HN 0.048 nan 8.150 nan 0.000 0.452 112 V N -0.991 118.956 119.914 0.055 0.000 2.283 112 V HA 0.098 4.202 4.120 -0.027 0.000 0.243 112 V C 1.122 177.264 176.094 0.081 0.000 1.039 112 V CA 1.853 64.193 62.300 0.067 0.000 1.016 112 V CB -0.335 31.540 31.823 0.087 0.000 0.650 112 V HN 0.592 nan 8.190 nan 0.000 0.449 113 I N -0.964 119.679 120.570 0.122 0.000 2.743 113 I HA 0.602 4.755 4.170 -0.027 0.000 0.292 113 I C -0.472 175.669 176.117 0.039 0.000 1.343 113 I CA -0.840 60.511 61.300 0.085 0.000 1.038 113 I CB 1.611 39.670 38.000 0.099 0.000 1.311 113 I HN 0.115 nan 8.210 nan 0.000 0.426 114 A N 8.132 130.929 122.820 -0.039 0.000 2.511 114 A HA 0.398 4.701 4.320 -0.027 0.000 0.242 114 A C -2.002 175.399 177.584 -0.306 0.000 1.069 114 A CA -0.824 51.134 52.037 -0.131 0.000 0.763 114 A CB -0.253 18.700 19.000 -0.079 0.000 1.001 114 A HN 0.653 nan 8.150 nan 0.000 0.498 115 P HA -0.221 nan 4.420 nan 0.000 0.216 115 P C 1.339 178.496 177.300 -0.239 0.000 1.153 115 P CA 1.699 64.339 63.100 -0.768 0.000 0.858 115 P CB 0.171 31.516 31.700 -0.591 0.000 0.789 116 E N -0.365 119.746 120.200 -0.147 0.000 2.118 116 E HA -0.152 4.182 4.350 -0.027 0.000 0.195 116 E C 1.727 178.307 176.600 -0.032 0.000 0.992 116 E CA 1.157 57.519 56.400 -0.063 0.000 0.804 116 E CB -0.246 29.422 29.700 -0.053 0.000 0.741 116 E HN -0.015 nan 8.360 nan 0.000 0.458 117 V N 0.351 120.237 119.914 -0.046 0.000 2.307 117 V HA -0.215 3.889 4.120 -0.027 0.000 0.245 117 V C 2.430 178.535 176.094 0.019 0.000 1.045 117 V CA 1.323 63.614 62.300 -0.014 0.000 1.024 117 V CB -0.249 31.564 31.823 -0.016 0.000 0.651 117 V HN 0.192 nan 8.190 nan 0.000 0.449 118 V N 0.661 120.587 119.914 0.019 0.000 2.332 118 V HA -0.270 3.833 4.120 -0.027 0.000 0.248 118 V C 2.715 178.928 176.094 0.199 0.000 1.055 118 V CA 2.050 64.406 62.300 0.092 0.000 1.038 118 V CB -1.227 30.645 31.823 0.081 0.000 0.651 118 V HN 0.560 nan 8.190 nan 0.000 0.450 119 A N -0.644 122.314 122.820 0.230 0.000 2.070 119 A HA -0.188 4.116 4.320 -0.027 0.000 0.220 119 A C 2.400 180.037 177.584 0.088 0.000 1.159 119 A CA 1.674 53.821 52.037 0.184 0.000 0.656 119 A CB -0.398 18.628 19.000 0.043 0.000 0.800 119 A HN 0.530 nan 8.150 nan 0.000 0.453 120 R N -1.146 119.391 120.500 0.062 0.000 2.087 120 R HA -0.004 4.320 4.340 -0.027 0.000 0.216 120 R C 1.897 178.222 176.300 0.043 0.000 1.114 120 R CA 1.402 57.524 56.100 0.036 0.000 1.002 120 R CB -0.010 30.300 30.300 0.017 0.000 0.903 120 R HN 0.828 nan 8.270 nan 0.000 0.445 121 Q N -0.922 118.907 119.800 0.049 0.000 2.127 121 Q HA 0.272 4.596 4.340 -0.027 0.000 0.222 121 Q C 0.221 176.248 176.000 0.045 0.000 0.794 121 Q CA 0.129 55.955 55.803 0.039 0.000 1.010 121 Q CB 1.488 30.241 28.738 0.024 0.000 1.170 121 Q HN 0.183 nan 8.270 nan 0.000 0.479 125 L N 1.083 122.270 121.223 -0.061 0.000 2.042 125 L HA 0.034 4.358 4.340 -0.027 0.000 0.210 125 L C 2.032 178.834 176.870 -0.112 0.000 1.076 125 L CA 2.276 57.034 54.840 -0.137 0.000 0.749 125 L CB -0.915 40.976 42.059 -0.280 0.000 0.893 125 L HN 0.787 nan 8.230 nan 0.000 0.432 126 D N -0.532 119.851 120.400 -0.029 0.000 2.144 126 D HA -0.177 4.447 4.640 -0.027 0.000 0.199 126 D C 2.119 178.423 176.300 0.006 0.000 0.984 126 D CA 1.333 55.341 54.000 0.013 0.000 0.834 126 D CB 0.011 40.859 40.800 0.080 0.000 0.955 126 D HN 0.525 nan 8.370 nan 0.000 0.465 127 E N 0.077 120.284 120.200 0.012 0.000 2.072 127 E HA -0.141 4.192 4.350 -0.027 0.000 0.191 127 E C 2.049 178.663 176.600 0.023 0.000 0.985 127 E CA 0.211 56.628 56.400 0.028 0.000 0.801 127 E CB -0.063 29.660 29.700 0.039 0.000 0.750 127 E HN 0.094 nan 8.360 nan 0.000 0.452 128 L N 0.865 122.079 121.223 -0.014 0.000 1.990 128 L HA -0.138 4.186 4.340 -0.027 0.000 0.213 128 L C 2.169 179.025 176.870 -0.023 0.000 1.072 128 L CA 2.468 57.285 54.840 -0.038 0.000 0.755 128 L CB -1.037 40.973 42.059 -0.081 0.000 0.889 128 L HN 0.114 nan 8.230 nan 0.000 0.432 129 G N -0.905 107.875 108.800 -0.033 0.000 2.446 129 G HA2 -0.276 3.668 3.960 -0.027 0.000 0.217 129 G HA3 -0.276 3.668 3.960 -0.027 0.000 0.217 129 G C 1.752 176.662 174.900 0.016 0.000 1.168 129 G CA 0.877 45.966 45.100 -0.019 0.000 0.771 129 G HN 0.438 nan 8.290 nan 0.000 0.551 130 R N -0.322 120.192 120.500 0.024 0.000 2.096 130 R HA 0.104 4.428 4.340 -0.027 0.000 0.235 130 R C 2.639 178.974 176.300 0.059 0.000 1.127 130 R CA 0.741 56.863 56.100 0.037 0.000 0.968 130 R CB -0.393 29.928 30.300 0.035 0.000 0.861 130 R HN 0.332 nan 8.270 nan 0.000 0.440 131 L N 0.282 121.559 121.223 0.091 0.000 2.056 131 L HA -0.162 4.161 4.340 -0.027 0.000 0.207 131 L C 2.301 179.307 176.870 0.227 0.000 1.078 131 L CA 1.184 56.125 54.840 0.168 0.000 0.749 131 L CB -0.314 41.892 42.059 0.244 0.000 0.901 131 L HN 0.166 nan 8.230 nan 0.000 0.433 132 I N -0.050 120.609 120.570 0.148 0.000 2.179 132 I HA -0.282 3.872 4.170 -0.027 0.000 0.242 132 I C 2.724 178.919 176.117 0.130 0.000 1.088 132 I CA 1.267 62.644 61.300 0.127 0.000 1.357 132 I CB -0.468 37.552 38.000 0.033 0.000 1.051 132 I HN 0.184 nan 8.210 nan 0.000 0.409 133 A N 0.562 123.431 122.820 0.081 0.000 2.070 133 A HA -0.195 4.109 4.320 -0.027 0.000 0.220 133 A C 2.415 180.024 177.584 0.041 0.000 1.159 133 A CA 1.812 53.885 52.037 0.060 0.000 0.656 133 A CB -0.755 18.268 19.000 0.038 0.000 0.800 133 A HN 0.553 nan 8.150 nan 0.000 0.453 134 S N -1.879 113.833 115.700 0.019 0.000 2.474 134 S HA -0.113 4.340 4.470 -0.027 0.000 0.235 134 S C 1.292 175.770 174.600 -0.205 0.000 0.997 134 S CA 0.953 59.090 58.200 -0.105 0.000 0.949 134 S CB -0.669 62.426 63.200 -0.175 0.000 0.766 134 S HN 0.599 nan 8.310 nan 0.000 0.517 135 Y N 1.591 121.890 120.300 -0.001 0.000 2.493 135 Y HA 0.413 4.947 4.550 -0.027 0.000 0.275 135 Y C 1.769 177.694 175.900 0.041 0.000 1.183 135 Y CA -0.070 58.049 58.100 0.032 0.000 1.258 135 Y CB 0.202 38.700 38.460 0.063 0.000 1.108 135 Y HN 0.422 nan 8.280 nan 0.000 0.521 136 G N 0.580 109.451 108.800 0.119 0.000 2.143 136 G HA2 -0.278 3.666 3.960 -0.027 0.000 0.249 136 G HA3 -0.278 3.666 3.960 -0.027 0.000 0.249 136 G C -0.022 174.931 174.900 0.088 0.000 0.981 136 G CA 0.301 45.452 45.100 0.086 0.000 0.665 136 G HN 0.310 nan 8.290 nan 0.000 0.528 137 V N -0.029 119.943 119.914 0.098 0.000 2.644 137 V HA 0.707 4.811 4.120 -0.027 0.000 0.295 137 V C 0.794 176.929 176.094 0.067 0.000 1.053 137 V CA -0.465 61.881 62.300 0.078 0.000 0.987 137 V CB 1.556 33.417 31.823 0.063 0.000 1.006 137 V HN 0.365 nan 8.190 nan 0.000 0.472 138 K N 4.377 124.817 120.400 0.066 0.000 2.339 138 K HA 0.522 4.826 4.320 -0.027 0.000 0.286 138 K C -1.192 175.455 176.600 0.078 0.000 1.050 138 K CA -0.237 56.089 56.287 0.066 0.000 0.956 138 K CB 1.281 33.818 32.500 0.062 0.000 0.990 138 K HN 0.629 nan 8.250 nan 0.000 0.475 139 V N 4.571 124.527 119.914 0.071 0.000 2.789 139 V HA 0.412 4.515 4.120 -0.027 0.000 0.311 139 V C -1.470 174.668 176.094 0.073 0.000 1.073 139 V CA -0.805 61.540 62.300 0.075 0.000 0.921 139 V CB 1.962 33.812 31.823 0.045 0.000 1.009 139 V HN 0.843 nan 8.190 nan 0.000 0.426 140 K N 5.038 125.496 120.400 0.096 0.000 2.502 140 K HA 0.636 4.940 4.320 -0.027 0.000 0.254 140 K C -1.616 174.939 176.600 -0.075 0.000 0.947 140 K CA -0.517 55.804 56.287 0.058 0.000 0.834 140 K CB 1.959 34.559 32.500 0.167 0.000 1.112 140 K HN 0.539 nan 8.250 nan 0.000 0.427 141 V N 4.626 124.467 119.914 -0.121 0.000 2.432 141 V HA 0.226 4.329 4.120 -0.027 0.000 0.275 141 V C -0.250 175.638 176.094 -0.343 0.000 1.043 141 V CA -0.623 61.528 62.300 -0.249 0.000 0.925 141 V CB 1.140 32.856 31.823 -0.179 0.000 0.985 141 V HN 0.719 nan 8.190 nan 0.000 0.466 142 N N 3.884 122.200 118.700 -0.641 0.000 2.626 142 N HA 0.305 5.029 4.740 -0.027 0.000 0.249 142 N C -0.440 174.675 175.510 -0.659 0.000 1.021 142 N CA -0.511 52.097 53.050 -0.737 0.000 0.886 142 N CB 0.863 38.495 38.487 -1.425 0.000 1.149 142 N HN 0.661 nan 8.380 nan 0.000 0.517 143 H N 0.939 119.832 119.070 -0.294 0.000 2.815 143 H HA 0.043 4.583 4.556 -0.026 0.000 0.350 143 H C 1.157 176.403 175.328 -0.137 0.000 1.080 143 H CA 0.095 56.025 56.048 -0.196 0.000 1.433 143 H CB 1.405 31.091 29.762 -0.125 0.000 1.432 143 H HN 0.572 nan 8.280 nan 0.000 0.592 144 A N 2.953 125.740 122.820 -0.055 0.000 1.940 144 A HA -0.232 4.072 4.320 -0.027 0.000 0.219 144 A C 2.399 180.034 177.584 0.085 0.000 1.176 144 A CA 1.949 53.919 52.037 -0.111 0.000 0.631 144 A CB -0.671 17.968 19.000 -0.602 0.000 0.814 144 A HN 0.768 nan 8.150 nan 0.000 0.446 145 S N -0.401 115.328 115.700 0.049 0.000 2.469 145 S HA -0.113 4.341 4.470 -0.027 0.000 0.238 145 S C 0.692 175.354 174.600 0.105 0.000 0.998 145 S CA 1.278 59.523 58.200 0.074 0.000 0.957 145 S CB -0.283 62.924 63.200 0.011 0.000 0.764 145 S HN 0.513 nan 8.310 nan 0.000 0.514 146 D N 0.739 121.209 120.400 0.117 0.000 2.342 146 D HA 0.314 4.938 4.640 -0.027 0.000 0.221 146 D C 0.597 176.982 176.300 0.143 0.000 1.101 146 D CA 0.268 54.328 54.000 0.100 0.000 0.837 146 D CB 0.863 41.703 40.800 0.066 0.000 0.938 146 D HN 0.455 nan 8.370 nan 0.000 0.508 147 T N -0.613 114.084 114.554 0.237 0.000 2.612 147 T HA 0.453 4.787 4.350 -0.027 0.000 0.296 147 T C -1.727 173.159 174.700 0.310 0.000 1.148 147 T CA -0.604 61.661 62.100 0.276 0.000 1.077 147 T CB 1.087 70.167 68.868 0.354 0.000 1.591 147 T HN 0.193 nan 8.240 nan 0.000 0.479 148 N N -0.634 118.142 118.700 0.126 0.000 2.825 148 N HA 0.413 5.136 4.740 -0.027 0.000 0.253 148 N C 0.522 175.546 175.510 -0.811 0.000 1.426 148 N CA -0.762 52.127 53.050 -0.269 0.000 0.851 148 N CB 0.415 38.826 38.487 -0.127 0.000 1.470 148 N HN 0.555 nan 8.380 nan 0.000 0.517 149 I N -0.207 119.585 120.570 -1.297 0.000 2.286 149 I HA -0.211 3.943 4.170 -0.027 0.000 0.248 149 I C 1.211 177.115 176.117 -0.355 0.000 1.115 149 I CA 1.681 62.313 61.300 -1.114 0.000 1.392 149 I CB 0.055 37.432 38.000 -1.038 0.000 1.065 149 I HN 0.618 nan 8.210 nan 0.000 0.418 150 E N 0.877 120.921 120.200 -0.261 0.000 2.072 150 E HA -0.223 4.111 4.350 -0.027 0.000 0.191 150 E C 1.786 178.340 176.600 -0.076 0.000 0.985 150 E CA 1.542 57.867 56.400 -0.125 0.000 0.801 150 E CB -0.195 29.449 29.700 -0.093 0.000 0.750 150 E HN 0.495 nan 8.360 nan 0.000 0.452 151 D N -0.332 120.042 120.400 -0.043 0.000 2.149 151 D HA -0.122 4.502 4.640 -0.027 0.000 0.201 151 D C 1.657 178.011 176.300 0.091 0.000 0.972 151 D CA 0.524 54.548 54.000 0.040 0.000 0.835 151 D CB -0.319 40.537 40.800 0.093 0.000 0.966 151 D HN 0.120 nan 8.370 nan 0.000 0.476 152 F N 2.158 122.075 119.950 -0.056 0.000 2.069 152 F HA -0.175 4.339 4.527 -0.022 0.000 0.298 152 F C 2.356 178.060 175.800 -0.159 0.000 1.113 152 F CA 1.581 59.504 58.000 -0.129 0.000 1.214 152 F CB -0.213 38.700 39.000 -0.146 0.000 0.978 152 F HN -0.225 nan 8.300 nan 0.000 0.474 153 R N 0.692 120.987 120.500 -0.343 0.000 2.083 153 R HA -0.225 4.099 4.340 -0.027 0.000 0.237 153 R C 2.526 178.608 176.300 -0.364 0.000 1.137 153 R CA 2.082 57.944 56.100 -0.396 0.000 0.951 153 R CB -0.496 29.706 30.300 -0.164 0.000 0.851 153 R HN 0.378 nan 8.270 nan 0.000 0.434 154 K N 0.216 120.492 120.400 -0.207 0.000 2.025 154 K HA -0.193 4.111 4.320 -0.027 0.000 0.207 154 K C 2.164 178.691 176.600 -0.122 0.000 1.049 154 K CA 1.821 58.022 56.287 -0.145 0.000 0.933 154 K CB 0.003 32.459 32.500 -0.073 0.000 0.714 154 K HN 0.310 nan 8.250 nan 0.000 0.438 155 Q N -0.071 119.694 119.800 -0.059 0.000 2.079 155 Q HA -0.100 4.223 4.340 -0.027 0.000 0.200 155 Q C 2.106 178.103 176.000 -0.005 0.000 0.974 155 Q CA 1.404 57.223 55.803 0.026 0.000 0.840 155 Q CB 0.161 29.050 28.738 0.252 0.000 0.898 155 Q HN 0.135 nan 8.270 nan 0.000 0.430 156 V N 0.764 120.622 119.914 -0.094 0.000 2.379 156 V HA -0.210 3.893 4.120 -0.027 0.000 0.245 156 V C 2.226 178.271 176.094 -0.081 0.000 1.044 156 V CA 1.634 63.874 62.300 -0.100 0.000 1.036 156 V CB -0.886 30.595 31.823 -0.570 0.000 0.664 156 V HN 0.375 nan 8.190 nan 0.000 0.453 157 A N -0.351 122.356 122.820 -0.187 0.000 1.940 157 A HA -0.266 4.037 4.320 -0.027 0.000 0.219 157 A C 2.173 179.711 177.584 -0.077 0.000 1.176 157 A CA 2.012 53.943 52.037 -0.176 0.000 0.631 157 A CB -0.453 18.306 19.000 -0.401 0.000 0.814 157 A HN 0.622 nan 8.150 nan 0.000 0.446 158 E N -0.214 119.926 120.200 -0.099 0.000 2.051 158 E HA -0.166 4.167 4.350 -0.027 0.000 0.192 158 E C 1.903 178.438 176.600 -0.108 0.000 0.991 158 E CA 1.159 57.505 56.400 -0.090 0.000 0.799 158 E CB -0.226 29.414 29.700 -0.100 0.000 0.748 158 E HN 0.647 nan 8.360 nan 0.000 0.449 159 N N 0.569 119.179 118.700 -0.149 0.000 2.166 159 N HA -0.131 4.593 4.740 -0.027 0.000 0.186 159 N C 1.786 177.221 175.510 -0.125 0.000 1.019 159 N CA 0.749 53.684 53.050 -0.192 0.000 0.856 159 N CB -0.035 38.269 38.487 -0.305 0.000 0.993 159 N HN 0.155 nan 8.380 nan 0.000 0.426 160 L N 0.917 122.108 121.223 -0.053 0.000 2.622 160 L HA -0.055 4.269 4.340 -0.027 0.000 0.233 160 L C 1.807 178.670 176.870 -0.012 0.000 1.156 160 L CA 0.690 55.520 54.840 -0.017 0.000 0.866 160 L CB -0.048 42.058 42.059 0.078 0.000 0.980 160 L HN 0.079 nan 8.230 nan 0.000 0.448 161 K N -0.633 119.750 120.400 -0.029 0.000 2.308 161 K HA 0.076 4.380 4.320 -0.027 0.000 0.197 161 K C 0.502 177.075 176.600 -0.045 0.000 1.049 161 K CA 0.118 56.395 56.287 -0.017 0.000 0.991 161 K CB 0.310 32.801 32.500 -0.015 0.000 0.836 161 K HN 0.330 nan 8.250 nan 0.000 0.500 162 Q N 1.287 121.035 119.800 -0.086 0.000 2.260 162 Q HA 0.061 4.385 4.340 -0.027 0.000 0.242 162 Q C -0.824 175.101 176.000 -0.125 0.000 0.932 162 Q CA -0.420 55.324 55.803 -0.098 0.000 0.891 162 Q CB 1.131 29.799 28.738 -0.116 0.000 1.222 162 Q HN -0.008 nan 8.270 nan 0.000 0.453 163 D N -0.053 120.292 120.400 -0.091 0.000 2.390 163 D HA 0.210 4.834 4.640 -0.027 0.000 0.249 163 D C 0.575 176.805 176.300 -0.116 0.000 1.144 163 D CA 1.217 55.164 54.000 -0.089 0.000 0.880 163 D CB 0.344 41.123 40.800 -0.036 0.000 1.182 163 D HN 0.675 nan 8.370 nan 0.000 0.451 164 G N 3.646 112.344 108.800 -0.170 0.000 2.225 164 G HA2 -0.270 3.674 3.960 -0.027 0.000 0.267 164 G HA3 -0.270 3.674 3.960 -0.027 0.000 0.267 164 G C -0.140 174.699 174.900 -0.101 0.000 1.024 164 G CA -0.187 44.878 45.100 -0.058 0.000 0.784 164 G HN 0.630 nan 8.290 nan 0.000 0.507 165 N N 0.014 118.507 118.700 -0.345 0.000 2.776 165 N HA 0.440 5.163 4.740 -0.027 0.000 0.245 165 N C -0.438 174.930 175.510 -0.238 0.000 1.121 165 N CA -0.205 52.727 53.050 -0.198 0.000 0.852 165 N CB 0.501 38.870 38.487 -0.196 0.000 1.142 165 N HN 0.159 nan 8.380 nan 0.000 0.514 166 F N 0.232 120.218 119.950 0.060 0.000 2.370 166 F HA 0.462 4.987 4.527 -0.004 0.000 0.324 166 F C 0.885 176.794 175.800 0.181 0.000 1.116 166 F CA -0.629 57.420 58.000 0.082 0.000 1.123 166 F CB 1.094 40.113 39.000 0.032 0.000 1.238 166 F HN -0.099 nan 8.300 nan 0.000 0.536 167 V N 3.251 123.375 119.914 0.348 0.000 2.577 167 V HA 0.440 4.544 4.120 -0.027 0.000 0.303 167 V C -0.429 175.767 176.094 0.170 0.000 1.042 167 V CA -0.780 61.698 62.300 0.297 0.000 0.872 167 V CB 1.840 33.832 31.823 0.281 0.000 0.998 167 V HN 0.499 nan 8.190 nan 0.000 0.423 168 I N 4.968 125.609 120.570 0.118 0.000 2.433 168 I HA 0.620 4.774 4.170 -0.027 0.000 0.292 168 I C -0.237 175.914 176.117 0.058 0.000 1.001 168 I CA -1.018 60.312 61.300 0.050 0.000 1.119 168 I CB 2.136 40.132 38.000 -0.007 0.000 1.289 168 I HN 0.540 nan 8.210 nan 0.000 0.438 169 V N 2.366 122.317 119.914 0.061 0.000 2.630 169 V HA 0.639 4.743 4.120 -0.027 0.000 0.305 169 V C -0.633 175.540 176.094 0.131 0.000 1.046 169 V CA -0.572 61.787 62.300 0.098 0.000 0.934 169 V CB 1.783 33.635 31.823 0.050 0.000 1.003 169 V HN 0.804 nan 8.190 nan 0.000 0.451 170 N N 2.626 121.384 118.700 0.097 0.000 2.399 170 N HA 0.648 5.372 4.740 -0.027 0.000 0.280 170 N C -1.226 174.334 175.510 0.084 0.000 1.008 170 N CA -0.602 52.456 53.050 0.013 0.000 0.894 170 N CB 1.503 39.943 38.487 -0.078 0.000 1.273 170 N HN 0.943 nan 8.380 nan 0.000 0.486 171 Y N 1.300 121.560 120.300 -0.066 0.000 2.581 171 Y HA 0.574 5.107 4.550 -0.027 0.000 0.337 171 Y C -1.585 174.300 175.900 -0.024 0.000 1.108 171 Y CA -1.493 56.564 58.100 -0.072 0.000 1.033 171 Y CB 0.798 39.212 38.460 -0.076 0.000 1.318 171 Y HN 0.263 nan 8.280 nan 0.000 0.459 172 L N 4.514 125.766 121.223 0.049 0.000 2.315 172 L HA 0.471 4.794 4.340 -0.027 0.000 0.283 172 L C 1.191 178.107 176.870 0.076 0.000 1.089 172 L CA 0.215 55.056 54.840 0.002 0.000 0.833 172 L CB 0.676 42.734 42.059 -0.002 0.000 1.170 172 L HN 0.852 nan 8.230 nan 0.000 0.442 173 R N 3.130 123.635 120.500 0.009 0.000 2.105 173 R HA -0.197 4.126 4.340 -0.027 0.000 0.239 173 R C 1.746 178.083 176.300 0.061 0.000 1.135 173 R CA 1.936 58.073 56.100 0.062 0.000 0.967 173 R CB -0.147 30.149 30.300 -0.007 0.000 0.861 173 R HN 0.764 nan 8.270 nan 0.000 0.442 174 K N 0.601 121.025 120.400 0.040 0.000 2.152 174 K HA -0.134 4.170 4.320 -0.027 0.000 0.206 174 K C 1.320 177.941 176.600 0.035 0.000 1.048 174 K CA 1.386 57.694 56.287 0.035 0.000 0.933 174 K CB 0.007 32.523 32.500 0.026 0.000 0.721 174 K HN 0.006 nan 8.250 nan 0.000 0.447 175 E N 1.156 121.381 120.200 0.042 0.000 2.418 175 E HA -0.075 4.259 4.350 -0.027 0.000 0.197 175 E C 1.821 178.444 176.600 0.038 0.000 1.026 175 E CA 0.958 57.379 56.400 0.035 0.000 0.862 175 E CB 0.030 29.743 29.700 0.022 0.000 0.799 175 E HN 0.763 nan 8.360 nan 0.000 0.518 176 I N -4.402 116.196 120.570 0.047 0.000 3.976 176 I HA 0.423 4.577 4.170 -0.027 0.000 0.337 176 I C 0.997 177.117 176.117 0.005 0.000 1.359 176 I CA 0.419 61.733 61.300 0.024 0.000 1.098 176 I CB 0.546 38.549 38.000 0.004 0.000 1.027 176 I HN -0.005 nan 8.210 nan 0.000 0.394 177 G N 1.152 109.960 108.800 0.013 0.000 2.131 177 G HA2 -0.216 3.728 3.960 -0.027 0.000 0.223 177 G HA3 -0.216 3.728 3.960 -0.027 0.000 0.223 177 G C -0.113 174.786 174.900 -0.002 0.000 0.990 177 G CA -0.017 45.089 45.100 0.011 0.000 0.671 177 G HN 0.579 nan 8.290 nan 0.000 0.521 178 Q N -0.556 119.229 119.800 -0.024 0.000 2.333 178 Q HA 0.625 4.949 4.340 -0.027 0.000 0.266 178 Q C -0.436 175.611 176.000 0.077 0.000 1.053 178 Q CA -0.768 55.011 55.803 -0.040 0.000 0.890 178 Q CB 1.509 30.054 28.738 -0.322 0.000 1.337 178 Q HN 0.398 nan 8.270 nan 0.000 0.474 179 E N 0.315 120.639 120.200 0.208 0.000 2.133 179 E HA 0.547 4.881 4.350 -0.027 0.000 0.274 179 E C -0.626 176.049 176.600 0.126 0.000 0.930 179 E CA -0.119 56.373 56.400 0.154 0.000 0.770 179 E CB 1.250 31.040 29.700 0.150 0.000 1.104 179 E HN 0.677 nan 8.360 nan 0.000 0.403 180 R N 1.739 122.277 120.500 0.064 0.000 2.394 180 R HA 0.101 4.425 4.340 -0.027 0.000 0.292 180 R C 0.224 176.536 176.300 0.019 0.000 1.004 180 R CA 0.684 56.809 56.100 0.042 0.000 0.602 180 R CB -2.174 nan 30.300 nan 0.000 1.719 180 R HN 1.419 nan 8.270 nan 0.000 0.375 181 G N -0.919 107.886 108.800 0.008 0.000 2.642 181 G HA2 0.351 4.295 3.960 -0.027 0.000 0.231 181 G HA3 0.351 4.295 3.960 -0.027 0.000 0.231 181 G C 0.958 175.837 174.900 -0.035 0.000 1.338 181 G CA 0.549 45.646 45.100 -0.006 0.000 0.883 181 G HN 2.147 nan 8.290 nan 0.000 0.570 182 G N -0.562 108.214 108.800 -0.040 0.000 2.378 182 G HA2 0.557 4.501 3.960 -0.027 0.000 0.255 182 G HA3 0.557 4.501 3.960 -0.027 0.000 0.255 182 G C -0.246 174.606 174.900 -0.081 0.000 1.270 182 G CA 1.092 46.142 45.100 -0.083 0.000 0.876 182 G HN 1.208 nan 8.290 nan 0.000 0.521 183 H N 0.857 119.692 119.070 -0.392 0.000 2.894 183 H HA 0.702 5.242 4.556 -0.027 0.000 0.368 183 H C -0.770 174.309 175.328 -0.417 0.000 1.181 183 H CA -0.994 54.798 56.048 -0.427 0.000 1.146 183 H CB 1.743 31.147 29.762 -0.597 0.000 1.839 183 H HN 0.345 nan 8.280 nan 0.000 0.557 184 I N 1.995 122.053 120.570 -0.853 0.000 2.569 184 I HA 0.447 4.601 4.170 -0.027 0.000 0.290 184 I C -0.836 174.955 176.117 -0.542 0.000 1.088 184 I CA -0.335 60.670 61.300 -0.490 0.000 1.047 184 I CB 1.976 39.796 38.000 -0.300 0.000 1.237 184 I HN 0.436 nan 8.210 nan 0.000 0.421 185 S N 5.039 120.651 115.700 -0.147 0.000 2.565 185 S HA 0.513 4.967 4.470 -0.027 0.000 0.269 185 S C -2.815 171.792 174.600 0.013 0.000 1.153 185 S CA -0.897 57.282 58.200 -0.034 0.000 0.835 185 S CB 2.591 65.864 63.200 0.121 0.000 1.122 185 S HN 0.239 nan 8.310 nan 0.000 0.462 186 P HA 0.362 nan 4.420 nan 0.000 0.274 186 P C -1.024 176.261 177.300 -0.025 0.000 1.231 186 P CA -0.404 62.690 63.100 -0.010 0.000 0.790 186 P CB 0.383 32.062 31.700 -0.035 0.000 0.951 187 L N 1.408 122.632 121.223 0.002 0.000 2.334 187 L HA 0.495 4.819 4.340 -0.027 0.000 0.277 187 L C 1.205 178.072 176.870 -0.006 0.000 1.075 187 L CA -0.346 54.482 54.840 -0.020 0.000 0.804 187 L CB 1.219 43.283 42.059 0.008 0.000 1.174 187 L HN 0.431 nan 8.230 nan 0.000 0.438 188 A N 2.374 125.147 122.820 -0.078 0.000 2.055 188 A HA 0.718 5.022 4.320 -0.027 0.000 0.205 188 A C 0.585 178.163 177.584 -0.011 0.000 1.235 188 A CA 0.712 52.713 52.037 -0.059 0.000 0.822 188 A CB 0.382 19.306 19.000 -0.126 0.000 0.903 188 A HN 0.750 nan 8.150 nan 0.000 0.473 189 A N -1.791 121.011 122.820 -0.030 0.000 2.586 189 A HA 0.562 4.865 4.320 -0.027 0.000 0.291 189 A C -1.895 175.812 177.584 0.206 0.000 1.062 189 A CA -0.358 51.720 52.037 0.069 0.000 0.666 189 A CB 0.429 19.446 19.000 0.028 0.000 1.281 189 A HN 0.923 nan 8.150 nan 0.000 0.421 190 Y N 2.028 122.360 120.300 0.053 0.000 2.391 190 Y HA 0.591 5.122 4.550 -0.030 0.000 0.341 190 Y C -0.594 175.269 175.900 -0.062 0.000 0.965 190 Y CA -1.080 56.903 58.100 -0.194 0.000 1.067 190 Y CB 1.681 39.854 38.460 -0.478 0.000 1.199 190 Y HN 0.711 nan 8.280 nan 0.000 0.450 191 N N 4.919 123.209 118.700 -0.682 0.000 2.469 191 N HA 0.115 4.839 4.740 -0.027 0.000 0.253 191 N C -0.025 174.838 175.510 -1.078 0.000 0.970 191 N CA -0.073 52.536 53.050 -0.734 0.000 0.940 191 N CB 1.347 39.394 38.487 -0.732 0.000 1.128 191 N HN 0.872 nan 8.380 nan 0.000 0.503 192 E N 2.401 122.131 120.200 -0.783 0.000 2.077 192 E HA -0.182 4.152 4.350 -0.027 0.000 0.193 192 E C 1.446 177.843 176.600 -0.340 0.000 0.989 192 E CA 1.642 57.730 56.400 -0.519 0.000 0.800 192 E CB 0.105 29.692 29.700 -0.189 0.000 0.746 192 E HN 0.679 nan 8.360 nan 0.000 0.452 193 Q N -0.409 119.210 119.800 -0.302 0.000 2.124 193 Q HA -0.111 4.213 4.340 -0.027 0.000 0.202 193 Q C 1.808 177.681 176.000 -0.212 0.000 0.977 193 Q CA 1.858 57.531 55.803 -0.216 0.000 0.850 193 Q CB -0.085 28.530 28.738 -0.205 0.000 0.901 193 Q HN 0.444 nan 8.270 nan 0.000 0.429 194 T N -3.580 110.804 114.554 -0.284 0.000 3.054 194 T HA 0.081 4.415 4.350 -0.027 0.000 0.255 194 T C 0.174 174.764 174.700 -0.184 0.000 1.035 194 T CA 0.283 62.250 62.100 -0.222 0.000 0.941 194 T CB 0.291 69.005 68.868 -0.257 0.000 1.026 194 T HN 0.182 nan 8.240 nan 0.000 0.533 195 D N 1.230 121.472 120.400 -0.263 0.000 2.697 195 D HA -0.166 4.457 4.640 -0.027 0.000 0.238 195 D C -0.376 175.897 176.300 -0.045 0.000 1.152 195 D CA 0.598 54.521 54.000 -0.128 0.000 0.666 195 D CB -1.140 39.683 40.800 0.038 0.000 1.037 195 D HN 0.639 nan 8.370 nan 0.000 0.423 196 R N 0.069 120.441 120.500 -0.214 0.000 2.750 196 R HA 0.659 4.983 4.340 -0.027 0.000 0.281 196 R C -0.462 175.910 176.300 0.120 0.000 0.972 196 R CA -0.780 55.361 56.100 0.068 0.000 0.912 196 R CB 1.201 31.585 30.300 0.141 0.000 1.187 196 R HN -0.024 nan 8.270 nan 0.000 0.464 197 F N 1.544 121.706 119.950 0.353 0.000 2.480 197 F HA 0.373 4.880 4.527 -0.033 0.000 0.329 197 F C -0.147 175.594 175.800 -0.098 0.000 1.091 197 F CA -1.024 57.108 58.000 0.221 0.000 0.972 197 F CB 1.421 40.502 39.000 0.136 0.000 1.150 197 F HN 0.166 nan 8.300 nan 0.000 0.467 198 L N 4.996 125.993 121.223 -0.376 0.000 2.260 198 L HA 0.518 4.842 4.340 -0.027 0.000 0.289 198 L C -0.561 176.034 176.870 -0.459 0.000 1.057 198 L CA 0.023 54.295 54.840 -0.946 0.000 0.811 198 L CB -0.163 40.877 42.059 -1.699 0.000 1.184 198 L HN 0.445 nan 8.230 nan 0.000 0.429 202 V N 1.012 121.144 119.914 0.362 0.000 3.380 202 V HA 0.155 4.258 4.120 -0.027 0.000 0.268 202 V C 0.894 176.988 176.094 -0.000 0.000 1.168 202 V CA 0.681 63.095 62.300 0.190 0.000 1.156 202 V CB -0.236 31.683 31.823 0.160 0.000 0.785 202 V HN 0.398 nan 8.190 nan 0.000 0.487 203 S N 1.508 117.183 115.700 -0.042 0.000 4.069 203 S HA 0.320 4.773 4.470 -0.027 0.000 0.192 203 S C 1.325 175.471 174.600 -0.757 0.000 1.441 203 S CA -0.283 57.587 58.200 -0.550 0.000 0.994 203 S CB -0.341 62.607 63.200 -0.421 0.000 1.456 203 S HN 0.618 nan 8.310 nan 0.000 0.458 204 R N 0.438 120.597 120.500 -0.569 0.000 2.189 204 R HA -0.119 4.205 4.340 -0.027 0.000 0.223 204 R C 1.479 177.617 176.300 -0.270 0.000 1.092 204 R CA 1.218 57.118 56.100 -0.334 0.000 0.989 204 R CB -0.447 29.654 30.300 -0.332 0.000 0.876 204 R HN 0.784 nan 8.270 nan 0.000 0.457 205 Y N -0.159 120.111 120.300 -0.050 0.000 2.497 205 Y HA 0.040 4.574 4.550 -0.026 0.000 0.292 205 Y C 2.059 177.903 175.900 -0.094 0.000 1.137 205 Y CA 0.572 58.636 58.100 -0.060 0.000 1.285 205 Y CB -0.150 38.275 38.460 -0.058 0.000 0.991 205 Y HN -0.130 nan 8.280 nan 0.000 0.556 206 K N -1.113 119.118 120.400 -0.282 0.000 2.380 206 K HA 0.225 4.529 4.320 -0.027 0.000 0.200 206 K C -0.870 175.451 176.600 -0.465 0.000 1.201 206 K CA 0.104 56.186 56.287 -0.341 0.000 0.916 206 K CB 0.462 32.695 32.500 -0.445 0.000 1.187 206 K HN 0.238 nan 8.250 nan 0.000 0.498 207 Y N 1.344 121.584 120.300 -0.100 0.000 2.524 207 Y HA 0.396 4.929 4.550 -0.027 0.000 0.347 207 Y C -2.367 173.536 175.900 0.005 0.000 1.005 207 Y CA -2.623 55.459 58.100 -0.030 0.000 1.025 207 Y CB 2.018 40.458 38.460 -0.033 0.000 1.275 207 Y HN 0.076 nan 8.280 nan 0.000 0.460 208 P HA 0.267 nan 4.420 nan 0.000 0.279 208 P C -2.805 174.625 177.300 0.217 0.000 1.276 208 P CA -1.949 61.286 63.100 0.226 0.000 0.801 208 P CB 0.490 32.322 31.700 0.218 0.000 1.127 209 P HA 0.123 nan 4.420 nan 0.000 0.267 209 P C -0.615 176.685 177.300 0.000 0.000 1.200 209 P CA 0.349 63.475 63.100 0.043 0.000 0.772 209 P CB 0.316 31.934 31.700 -0.135 0.000 0.855 210 V N 2.699 122.543 119.914 -0.116 0.000 2.876 210 V HA 0.361 4.465 4.120 -0.027 0.000 0.312 210 V C -0.995 174.992 176.094 -0.179 0.000 1.085 210 V CA -0.591 61.674 62.300 -0.058 0.000 0.945 210 V CB 2.017 33.833 31.823 -0.013 0.000 1.017 210 V HN 0.531 nan 8.190 nan 0.000 0.428 211 W N 3.091 124.391 121.300 -0.001 0.000 2.332 211 W HA 0.634 5.275 4.660 -0.031 0.000 0.306 211 W C -0.142 176.379 176.519 0.002 0.000 1.149 211 W CA -0.299 57.039 57.345 -0.010 0.000 1.271 211 W CB 1.474 30.919 29.460 -0.024 0.000 1.243 211 W HN 0.371 nan 8.180 nan 0.000 0.459 212 V N 5.905 125.956 119.914 0.229 0.000 2.555 212 V HA 0.406 4.510 4.120 -0.027 0.000 0.302 212 V C 0.000 176.226 176.094 0.220 0.000 1.038 212 V CA -1.258 61.135 62.300 0.156 0.000 0.887 212 V CB 1.220 33.069 31.823 0.044 0.000 0.991 212 V HN 0.288 nan 8.190 nan 0.000 0.434 213 K N 3.834 124.335 120.400 0.168 0.000 2.448 213 K HA 0.104 4.408 4.320 -0.027 0.000 0.278 213 K C 1.400 178.159 176.600 0.266 0.000 1.009 213 K CA 0.499 56.895 56.287 0.182 0.000 0.995 213 K CB 1.014 33.588 32.500 0.122 0.000 0.917 213 K HN 0.885 nan 8.250 nan 0.000 0.481 214 T N 1.425 116.193 114.554 0.356 0.000 2.699 214 T HA -0.193 4.141 4.350 -0.027 0.000 0.268 214 T C 1.904 176.815 174.700 0.351 0.000 1.036 214 T CA 2.415 64.806 62.100 0.485 0.000 1.147 214 T CB -0.213 68.956 68.868 0.501 0.000 0.862 214 T HN 0.805 nan 8.240 nan 0.000 0.446 215 T N 0.650 115.352 114.554 0.245 0.000 2.788 215 T HA -0.136 4.198 4.350 -0.027 0.000 0.268 215 T C 1.546 176.370 174.700 0.207 0.000 1.044 215 T CA 1.307 63.537 62.100 0.218 0.000 1.139 215 T CB -0.350 68.606 68.868 0.146 0.000 0.867 215 T HN 0.252 nan 8.240 nan 0.000 0.454 216 D N 1.002 121.495 120.400 0.155 0.000 2.123 216 D HA 0.045 4.669 4.640 -0.027 0.000 0.200 216 D C 2.047 178.384 176.300 0.061 0.000 0.976 216 D CA 0.534 54.593 54.000 0.098 0.000 0.831 216 D CB -0.377 40.466 40.800 0.072 0.000 0.974 216 D HN 0.268 nan 8.370 nan 0.000 0.469 217 L N 0.789 122.054 121.223 0.070 0.000 2.046 217 L HA -0.091 4.233 4.340 -0.027 0.000 0.208 217 L C 2.074 178.885 176.870 -0.099 0.000 1.077 217 L CA 1.508 56.317 54.840 -0.052 0.000 0.747 217 L CB -0.696 41.342 42.059 -0.035 0.000 0.896 217 L HN 0.218 nan 8.230 nan 0.000 0.432 218 W N 0.856 122.057 121.300 -0.164 0.000 2.333 218 W HA -0.308 4.334 4.660 -0.029 0.000 0.316 218 W C 2.426 178.875 176.519 -0.116 0.000 1.215 218 W CA 2.200 59.415 57.345 -0.217 0.000 1.278 218 W CB -0.201 29.201 29.460 -0.098 0.000 1.154 218 W HN 0.254 nan 8.180 nan 0.000 0.486 219 K N 0.657 121.025 120.400 -0.053 0.000 2.103 219 K HA -0.113 4.191 4.320 -0.027 0.000 0.207 219 K C 1.263 177.755 176.600 -0.179 0.000 1.048 219 K CA 1.131 57.349 56.287 -0.116 0.000 0.930 219 K CB -0.394 32.124 32.500 0.030 0.000 0.716 219 K HN 0.041 nan 8.250 nan 0.000 0.444 223 T N -2.033 112.407 114.554 -0.190 0.000 2.908 223 T HA 0.538 4.872 4.350 -0.027 0.000 0.290 223 T C -0.055 174.598 174.700 -0.078 0.000 1.034 223 T CA -0.546 61.490 62.100 -0.107 0.000 1.010 223 T CB 2.324 71.143 68.868 -0.081 0.000 1.068 223 T HN -0.129 nan 8.240 nan 0.000 0.481 224 V N 2.551 122.433 119.914 -0.052 0.000 2.406 224 V HA 0.297 4.401 4.120 -0.027 0.000 0.272 224 V C 0.220 176.296 176.094 -0.029 0.000 1.043 224 V CA -0.566 61.711 62.300 -0.037 0.000 0.915 224 V CB 0.956 32.760 31.823 -0.031 0.000 0.988 224 V HN 0.996 nan 8.190 nan 0.000 0.466 225 D N 3.768 124.155 120.400 -0.022 0.000 2.325 225 D HA 0.081 4.705 4.640 -0.027 0.000 0.251 225 D C 1.423 177.715 176.300 -0.013 0.000 1.196 225 D CA 0.339 54.328 54.000 -0.018 0.000 0.866 225 D CB 1.653 42.446 40.800 -0.013 0.000 1.101 225 D HN 0.600 nan 8.370 nan 0.000 0.476 226 S N 2.377 118.070 115.700 -0.012 0.000 2.419 226 S HA -0.160 4.294 4.470 -0.027 0.000 0.235 226 S C 1.897 176.493 174.600 -0.007 0.000 1.019 226 S CA 0.923 59.118 58.200 -0.010 0.000 0.982 226 S CB -0.323 62.872 63.200 -0.008 0.000 0.789 226 S HN 0.361 nan 8.310 nan 0.000 0.490 227 V N 2.534 122.445 119.914 -0.005 0.000 2.379 227 V HA -0.087 4.016 4.120 -0.027 0.000 0.245 227 V C 2.987 179.080 176.094 -0.001 0.000 1.044 227 V CA 1.854 64.153 62.300 -0.001 0.000 1.036 227 V CB -0.881 30.943 31.823 0.002 0.000 0.664 227 V HN 0.821 nan 8.190 nan 0.000 0.453 228 S N -2.173 113.528 115.700 0.000 0.000 2.492 228 S HA -0.031 4.423 4.470 -0.027 0.000 0.218 228 S C 1.088 175.681 174.600 -0.013 0.000 1.016 228 S CA 0.033 58.234 58.200 0.002 0.000 0.916 228 S CB 0.091 63.305 63.200 0.023 0.000 0.791 228 S HN 0.461 nan 8.310 nan 0.000 0.513 229 Q N 0.347 120.138 119.800 -0.016 0.000 2.480 229 Q HA -0.139 4.185 4.340 -0.027 0.000 0.265 229 Q C -0.755 175.219 176.000 -0.043 0.000 1.072 229 Q CA 1.225 57.012 55.803 -0.026 0.000 1.018 229 Q CB -1.813 26.910 28.738 -0.025 0.000 1.433 229 Q HN 0.750 nan 8.270 nan 0.000 0.513 230 K N -0.400 119.977 120.400 -0.038 0.000 2.400 230 K HA 0.536 4.840 4.320 -0.027 0.000 0.246 230 K C 0.351 176.948 176.600 -0.005 0.000 0.995 230 K CA -0.247 55.999 56.287 -0.067 0.000 0.840 230 K CB 1.193 33.607 32.500 -0.144 0.000 1.293 230 K HN 0.144 nan 8.250 nan 0.000 0.445 231 T N -1.002 113.558 114.554 0.010 0.000 2.813 231 T HA 0.232 4.566 4.350 -0.027 0.000 0.297 231 T C 0.609 175.357 174.700 0.081 0.000 1.036 231 T CA -0.432 61.678 62.100 0.017 0.000 1.044 231 T CB 0.698 69.544 68.868 -0.037 0.000 0.993 231 T HN 0.425 nan 8.240 nan 0.000 0.535 232 R N 0.288 120.763 120.500 -0.040 0.000 2.811 232 R HA 0.681 5.005 4.340 -0.027 0.000 0.237 232 R C 1.016 177.224 176.300 -0.153 0.000 1.231 232 R CA -0.013 56.035 56.100 -0.088 0.000 1.070 232 R CB -0.337 29.910 30.300 -0.090 0.000 1.126 232 R HN 1.041 nan 8.270 nan 0.000 0.540 233 G N -0.724 107.979 108.800 -0.161 0.000 2.441 233 G HA2 0.215 4.159 3.960 -0.027 0.000 0.222 233 G HA3 0.215 4.159 3.960 -0.027 0.000 0.222 233 G C -1.681 173.206 174.900 -0.021 0.000 1.254 233 G CA -0.603 44.413 45.100 -0.141 0.000 0.959 233 G HN 0.541 nan 8.290 nan 0.000 0.474 234 F N -1.435 118.354 119.950 -0.268 0.000 2.645 234 F HA 0.868 5.377 4.527 -0.031 0.000 0.310 234 F C -0.799 174.819 175.800 -0.303 0.000 1.102 234 F CA -1.479 56.374 58.000 -0.245 0.000 0.952 234 F CB 1.938 40.819 39.000 -0.198 0.000 1.326 234 F HN 0.479 nan 8.300 nan 0.000 0.456 235 V N 1.986 121.811 119.914 -0.148 0.000 2.656 235 V HA 0.426 4.530 4.120 -0.027 0.000 0.307 235 V C -0.815 175.255 176.094 -0.041 0.000 1.051 235 V CA -0.841 61.343 62.300 -0.193 0.000 0.893 235 V CB 1.888 33.650 31.823 -0.103 0.000 0.999 235 V HN 0.751 nan 8.190 nan 0.000 0.426 236 F N 2.825 122.823 119.950 0.080 0.000 2.394 236 F HA 0.672 5.194 4.527 -0.008 0.000 0.340 236 F C 0.034 175.880 175.800 0.076 0.000 1.105 236 F CA -0.829 57.234 58.000 0.107 0.000 1.124 236 F CB 1.868 40.927 39.000 0.099 0.000 1.145 236 F HN 0.181 nan 8.300 nan 0.000 0.505 237 V N 2.545 122.649 119.914 0.317 0.000 2.577 237 V HA 0.568 4.672 4.120 -0.027 0.000 0.303 237 V C -0.681 175.542 176.094 0.215 0.000 1.042 237 V CA -0.642 61.782 62.300 0.207 0.000 0.872 237 V CB 1.734 33.648 31.823 0.151 0.000 0.998 237 V HN 0.832 nan 8.190 nan 0.000 0.423 238 S N 3.368 119.158 115.700 0.150 0.000 2.638 238 S HA 0.675 5.129 4.470 -0.027 0.000 0.274 238 S C -0.757 173.902 174.600 0.099 0.000 1.157 238 S CA -1.162 57.118 58.200 0.133 0.000 0.826 238 S CB 2.012 65.260 63.200 0.080 0.000 1.139 238 S HN 0.515 nan 8.310 nan 0.000 0.474 239 K N 0.000 120.456 120.400 0.093 0.000 2.780 239 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 239 K CA 0.000 56.331 56.287 0.074 0.000 0.838 239 K CB 0.000 32.544 32.500 0.073 0.000 1.064 239 K HN 0.000 nan 8.250 nan 0.000 0.543